#Mol	SMILES
# All Test Molecules Series 2023
BJ_1_1	CCCCCCC
BJ_1_3	CCCCCCCCCCCC
BJ_1_4	C
BJ_1_6	CC([SeH])C(N)C(C)Br
BJ_1_7	CNCSCCOC
BJ_2_1	CCC(CC)C(C)C(CC)CC
BJ_2_2	CCC(CC(C)C)CC(CC)C(CC)CC(C)C 
BJ_2_3	CCP(CC(C)C)CN(CF)C(CC(C)O)SC
BJ_2_4	CCC(CC)C(C(CC)CC)C(C(CC)CC)C(CC)CC
BJ_2_5	COC(OC)C(C(OC)SC)C(C(OC)SC)C(SC)SC
BJ_2_6	CCC(CC)(CC)C(C)(C)C(CC)(CC)CC 
BJ_3_1	CC1(C)CC1
BJ_3_2	CCC1(C)CC(O)CO1
BJ_3_3	CCC1C(SSC(C)C1(Br)Br)C(C)C
BJ_3_4	C1CNCCCNCCCNCCCNC1
BJ_4_1	C1CC2CCC1CC2
BJ_4_2	C1CN2CCC1CC2
BJ_4_3	C1CC2CCC3CCC1C23
BJ_4_4	C1CC2C3CCC(CC3)C2C1
BJ_4_5	OC1CC2C(O)CC1C3COCC23
BJ_4_6	CC12CCCC1C3C(CC2)C3(C)C 
BJ_4_7	C12C3C4C1C5C2C3C45
BJ_4_8	C1C2CC3CC1CC(C2)C3
BJ_4_9	C1CC2CCCC3CCCC(C1)C23
BJ_4_10	C1CC2CC3CCC2CC13
BJ_4_11	C1C[C@@H]2C[C@H]3CC[C@@H]2C[C@@H]13
BJ_5_1	CCC\C=C\CC
BJ_5_2	CC\C(C)=C(\C)CC
BJ_5_3	CC\C(C)=C(/C)CC
BJ_5_4	C\C=C/COC=C(C)C
BJ_5_5	C\C=C/CO\C=C(/C)Cl
BJ_5_6	C=C\C=C\C=C\C=C
BJ_5_7	C\C=C/C=C/C=C\C
BJ_5_8	C\C=C\C(\C=C\C)=C(\C=C\C)/C=C/C
BJ_5_9	C\C=C\C(\C=C\C)=C(\C=C\C)/C=C\C
BJ_5_10	C\C=C\C(\C=C/C)=C(\C=C\C)/C=C\C
BJ_5_11	C\C=C\C(\C=C/C)=C(\C=C/C)/C=C/C
BJ_5_12	C\C=C\C(\C=C/C)=C(\C=C/C)/C=C\C
BJ_5_13	C\C=C/C(\C=C/C)=C(\C=C/C)/C=C\C
BJ_5_14	CCC(C)=C(\C=C\C)/C=C/C
BJ_5_15	CC\C(C)=C(\C=C\C)/C=C\C
BJ_5_16	CC\C(C)=C(\C=C/C)/C=C/C
BJ_5_17	CCC(C)=C(\C=C/C)/C=C\C
BJ_5_18	CCCC(C)(\C=C\C)/C=C/C
BJ_5_19	CCCC(C)(\C=C\C)/C=C\C
BJ_5_20	CCCC(C)(\C=C/C)/C=C\C 
BJ_5_21	CCC(C)C(\C=C\C)(/C=C/C)/C=C/C
BJ_5_22	CCC(C)C(\C=C\C)(/C=C\C)/C=C/C
BJ_5_23	CCC(C)C(\C=C\C)(/C=C\C)/C=C\C
BJ_5_24	CCC(C)C(\C=C/C)(/C=C\C)/C=C\C
BJ_5_25	C\C=C\C(\C=C\C)(/C=C/C)/C=C/C
BJ_5_26	C\C=C\C(\C=C\C)(/C=C\C)/C=C/C
BJ_5_27	C\C=C\C(\C=C\C)(/C=C\C)/C=C\C
BJ_5_28	C\C=C\C(\C=C/C)(/C=C\C)/C=C\C
BJ_5_29	C\C=C/C(\C=C/C)(/C=C\C)/C=C\C
BJ_5_31	CCC\C(C)=C(/C)CC
BJ_5_32	CC\C=C\C(C)=C(/C)F
BJ_5_33	CCC(\C=C\C)=C(\C)F
BJ_5_34	CCC\C(C)=C(F)/C=C/C
BJ_5_35	C\C=C\C(C)=C(F)/C=C/C
BJ_5_36	CCCC(\C=C\C)=C(F)/C=C/C
BJ_5_37	CC\C=C\C(\C=C\C)=C(F)/C=C/C
BJ_5_38	CC\C=C\C(\C(C)=C(\C)F)=C(O)/C=C/C
BJ_5_39	CC\C=C\C(C)=C(/C=C/C)\C=C\F
BJ_5_40	CCC(\C=C\C)=C(/C=C/C)\C=C\F
BJ_5_41	CC\C=C\C(\C(C)=C(\C)F)=C(/C=C/C)\C=C/O
BJ_5_42	CC\C=C\C(=C/C)\C(C)=C(\C)F
BJ_5_43	CC\C=C\C(=C(/C)O)\C(C)=C(\C)F
BJ_5_44	C1C\C=C\CC\C=C\CC\C=C\1
BJ_5_45	CC\C(C)=C1/CCCCO1
BJ_5_46	C1CC\C(OC1)=C2\CCCCO2
BJ_5_47	C1CC\C(OC1)=C2/CCCCO2
BJ_5_48	CCC1CCCO\C1=C2\CCCCO2
BJ_5_49	CC1C\C(CCC1=O)=C2/CCC(=O)CC2C
BJ_5_50	C\C=C1\C=C\C(C=C1)=C2\C=C\C(=C\C)C=C2
BJ_5_51	C\C=C1\C=C\C(C=C1)=C2\C=C\C(=C/C)C=C2
BJ_5_52	CC\[N+](C)=C1\C=C\C(C=C1)=C2\C=C\C(C=C2)=[N+](/C)CC
BJ_5_53	C[N+](C)=C1C=CC(C=C1)=N\N=C2\C=C[N-]C(=C2)C#N
BJ_5_54	C1CCC(CC1)=C2CCCCC2
BJ_5_55	CC(C)=C1CCC(CC1)=C2CCC(CC2)=C(C)C
BJ_5_56	CC(C)=C1CCC(CC1)=CC=C2CCC(CC2)=C(C)C
BJ_5_57	CC\C(C)=C1\CC\C(CC1)=C2\CC\C(CC2)=C(/C)CC
BJ_5_58	CC\C(C)=C1\CC\C(CC1)=C2\CC\C(CC2)=C(\C)CC
BJ_5_59	C\N=C1\C=C\C(C=C1)=C2\C=C\C(C=C2)=C3\C=C\C(C=C3)=N/C
BJ_5_60	CN=C1C=CC(C=C1)=C2C=CC(C=C2)=C3C=CC(=C)C=C3
BJ_5_61	C\C=C1\CC\C(C=C1)=C2\CCCC=C2
BJ_5_62	C\C=C1/CC\C(C=C1)=C2\CCCC=C2
BJ_5_63	C\C=C1\CC\C(C=C1)=C2/CCCC=C2
BJ_5_64	C\C=C1/CC\C(C=C1)=C2/CCCC=C2
BJ_5_65	[R]\N=C\C([O-])=N\[R]
BJ_5_66	[R]\N=C/C([O-])=N/[R]
BJ_5_67	CC(=N/[R])\C([O-])=N\[R]
BJ_5_68	CC(=N\[R])\C([O-])=N\[R]
BJ_6_1	C=C=C 
BJ_6_2	CCC(CC)=C=C(C)C
BJ_6_3	CCC(CC)=C=C=C(C)C
BJ_6_4	CC\C(C)=C=C=C(\C)CC
BJ_6_5	CC\C(C)=C=C=C(/C)CC
BJ_6_6	C\C=C\C(\C=C/C)=C=C=C(\C=C\C)/C=C\C
BJ_6_8	CC\C(C)=C=C=C1\CCCO1
BJ_6_9	C#[C]=CC1CCCNC1
BJ_6_10	C1CO\C(C1)=C=C=C2/CCCO2
BJ_7_1	CC1C=CCC1Br
BJ_7_2	O=C1C=C1
BJ_7_3	CC1(C)C=CCC=C1
BJ_7_4	OC12CCC(=O)C=C1C=CC2
BJ_7_5	O=C1C=CC(=O)C=C1
BJ_7_6	C=C1C=CC=C1
BJ_8_1	c1ccccc1
BJ_8_2	c1ncncn1
BJ_8_3	NC(=O)c1cccnc1 
BJ_8_4	CCC1=CSC=C1C
BJ_8_5	c1ccc1
BJ_8_6	Cc1ccc1C
BJ_8_7	C1Cc2ccccccc12
BJ_8_9	c1ccccccccc1
BJ_8_10	c1ccccccccccc1
BJ_8_11	N1c2ccc1cc2
BJ_8_12	C1c2ccccc1cccc2
BJ_8_13	b1nbnbn1
BJ_8_14	O=C1CC=CN=CC=CC(=O)O1
BJ_9_1	c1ccc2ccccc2c1
BJ_9_2	c1ccc2c(c1)c3ccccc3c4ccccc24
BJ_9_3	c1cnc2c(c1)ccc3cccnc23
BJ_9_4	C1c2ccccc2c3ccccc13
BJ_9_5	c1cc2ccc3cccc4ccc(c1)c2c34
BJ_9_6	c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
BJ_9_7	c1ccc2c(c1)ccc3ccc4ccc5ccc6ccccc6c5c4c23
BJ_9_8	N1c2ccc1cc3C=Cc(cc4Nc(cc4)cc5C=Cc(c2)n5)n3
BJ_9_9	C=C1C=CC=CC1=C
BJ_9_10	C=C1C=CC(=C)C=C1
BJ_9_12	c1ccc2cc3ccccc3cc2c1
BJ_9_13	c1ccc2c(c1)ccc3ccccc23
BJ_9_15	C1CC=C2C=C3C=CC=CC3=CC2=C1
BJ_9_17	C1CC=C2C(=CC=C3CCCC=C23)C1
BJ_9_18	C1C=Cc2cccc3cccc1c23
BJ_9_19	c1cc2cc3cccc3cc2c1
BJ_9_20	c1cc2ccc3cccc3c2c1
BJ_9_21	c1ccc2c(c1)cc3c4ccccc4c5cccc6ccc2c3c56
BJ_9_22	c1ccc2c(c1)cc3C4C5c(cccc5c6ccccc36)ccc24
BJ_9_23	C1=CC2C3C=CC=C4C=CC5=C6C=CC=CC6=CC(=C2C=C1)C5=C34
BJ_9_24	C1=CC2C3C=C4C=CC=CC4=C5C=CC6=CC=CC(=C2C=C1)C6=C35
BJ_9_25	c1cc2cccc3C=Cc(c1)c23
BJ_9_26	OC1=C2[NH2+]C(=CC(=C2C3=[NH+]c4ccccc4CC3=C1)[O-])C([O-])=O
BJ_9_27	N1c2cc3nc(cc4Nc(cc5nc(cc1c6ccccc26)c7ccccc57)c8ccccc48)c9ccccc39
BJ_9_28	c1cc2cccc3C=Cc4cccc5cccc(C=Cc(c1)c23)c45
BJ_9_29	c1cc2C=Cc3cccc(C=Cc(c1)c2)c3
BJ_9_30	c1ccc2ccc3ccccc3ccc2c1
BJ_9_31	c1cc2c(c1)c3cc3c4cccc4c5cc25
BJ_9_32	c1cc2ccc3cccc4ccc(c1)C2C34
BJ_9_33	O=C1OC(=O)c2cccc3CCC4Oc5ccccc5C1C4c23
BJ_9_34	OC1=C(O)[C+]=C2C3=CC=C([O-])OC3=CC=[C]2=C1
BJ_9_35	OC1=C(O)\[C+]=[C]2=[C](=C/1)CC=C3OC(=CC=C23)[O-]
BJ_9_36	OC1=CC2=[C]3=C(C=CC2=CC1=[OH+])[O]=C([O-])C=C3
BJ_9_37	OC1C=C2C(C=CC3=[C]2=CC[C](=[O]3)=O)C=C1O
BJ_9_38	C[N+]1=C2C(=[OH+])C=CC(=[C]2=CC=C1)O
BJ_9_39	OC1=C2C=CC=[N]=C2C(=[O-])C=C1
BJ_10_1	F[C@@H](Cl)Br
BJ_10_2	F[C@H](Cl)Br
BJ_10_3	CC[C@](C)(O)C[C@](C)(O)CC
BJ_10_4	CC[C@](C)(O)[C@@](C)(O)[C@](C)(O)CC
BJ_10_5	CC[C@@](C)(O)C(C)(O)[C@](C)(O)CC
BJ_10_6	CC[C@](C)(O)[C@](C)(O)[C@](C)(O)CC
BJ_10_7	C\C=C\C(C)(O)\C=C\C
BJ_10_8	C\C=C\[C@](C)(O)\C=C/C
BJ_10_9	CC[C@H]1CC[C@@H]2C[C@H](O)CC[C@]12C
BJ_10_10	OC[C@H]1O[C@@H](O)[C@H](O)[C@H]1O
BJ_10_11	CC[C@H](C)[C@H](C)[C@@](C)(F)[C@H](C)[C@H](C)CC
BJ_10_12	CC[C@H](C)[C@H](C)[C@](C)(F)[C@H](C)[C@H](C)CC
BJ_10_13	CC[C@@H](C)[C@@H](C)C(C)(F)[C@H](C)[C@H](C)CC
BJ_10_14	CC[C@@H](C)[C@H](C)[C@](C)(F)[C@H](C)[C@H](C)CC
BJ_10_15	OC1CCC1
BJ_10_16	O[C@H]1C[C@H](O)C1
BJ_10_17	O[C@H]1C[C@@H](O)C1
BJ_10_18	O[C@@H]1C[C@H](O)[C@H]1O
BJ_10_19	O[C@H]1C[C@@H](O)[C@H]1O
BJ_10_20	CC[C@H](C)\C([C@H](C)CC)=C(\[C@H](C)CC)[C@@H](C)CC
BJ_10_21	CC[C@H](C)C([C@@H](C)CC)=C([C@H](C)CC)[C@H](C)CC
BJ_10_22	CCC(C)=[C@]=C(C)CC
BJ_10_23	CCC(C)=[C@@]=C(C)CC 
BJ_10_24	CCC(C)=C=[C@@]=C=C(C)CC
BJ_10_25	C1[C@@H]2[C@H]3C[C@H]3[C@H]4C[C@H]4[C@H]12
BJ_10_26	C[C@@H](O)CO
BJ_10_27	CC[C@@H](C)CO
BJ_10_28	F[C@@](Cl)(Br)I
BJ_10_29	F[C@](Cl)(Br)I
BJ_10_30	CCC(C)=[C@@]=CC
BJ_10_31	CCCC=[C@]=C(C)CC 
BJ_10_32	CCCC(C)=[C@]=CCC
BJ_10_33	CCCC=[C@]=CCC
BJ_10_34	F[C@@H](Cl)c1ccccc1
BJ_10_35	CC[P@@](C)F  
BJ_10_36	CC[P@@H]F 
BJ_10_37	C[S@@+](F)CCS
BJ_10_38	C[As@@](F)CCS
BJ_10_39	CC[P@+](C)(F)CCS
BJ_10_40	C[C@H]1C[N@@]1C
BJ_10_41	OC[CH2](O)C[C@@H](O)[C@@H](O)C=O
BJ_10_42	CCCCC[C@@H](C[C@@H](C)O)C(C)(C)C
BJ_10_44	CCC(C)=[C@@]=C(C)CC
BJ_10_45	CCCC(C)=[C@@]=C(C)CC
BJ_10_46	CCCC(C)=[C@]=C(C)CC
BJ_10_47	C([2H])([3H])=[C@@]=C([2H])[3H]
BJ_10_48	C1CCC(OC1)=[C@@]=C2CCCCO2
BJ_10_49	CCCC=[C@@]=CCC
BJ_10_51	C([2H])=[C@]=C[2H]
BJ_10_52	C([2H])=[C@@]=C[2H]
BJ_10_53	C([3H])=[C@]=C[3H]
BJ_10_54	C([2H])([3H])=[C@]=C([2H])[3H]
BJ_10_55	C([2H])=[C@@]=C[3H]
BJ_10_56	CCC(C)=[C@]=C[2H]
BJ_10_57	CCC(C)=[C@@]=C([2H])[3H]
BJ_10_58	CCC([2H])=[C@@]=C([2H])CC
BJ_10_59	CCC=[C@]=C[3H]
BJ_10_60	C1CCC(OC1)=[C@]=C2CCCCO2
BJ_11_1	[NH3+][C@H]1CCC[C@H](C1)C([O-])=O
BJ_11_2	[O-]C(=O)C(=C)O[P]([O-])([O-])=O
BJ_11_3	c1cc[o+]cc1
BJ_11_4	c1cc[se+]cc1
BJ_11_5	[O-][n+]1ccccc1
BJ_11_6	CC([O-])\C=C\C=[N+](C)C
BJ_11_7	[CH2-]C=C
BJ_11_8	C[C+](C)C  
BJ_11_9	[CH-]1C=CC=C1 
BJ_11_10	[CH+]1C=CC=CC=C1
BJ_11_11	[O-]C1C(=O)C([O-])C1=O
BJ_11_12	[O-]C1=C([O-])C(=O)C1=O
BJ_11_13	[O-][N+](=O)c1ccccc1
BJ_12_1	C[C](C)C
BJ_12_2	CCCC[Se]
BJ_12_3	C[N+]1CCCCC1
BJ_12_4	C[C]([O-])c1ccccc1
BJ_12_5	CCCC[Sn](CCCC)CCCC
BJ_12_6	[C]1CCCC1
BJ_12_7	CC[N]
BJ_12_8	CC[S](C)C
BJ_12_9	CCC[C](C)(C)(C)CCC
BJ_12_10	O=C1C=CC(C=C1)=[N+]2=CC=CC=C2
BJ_12_11	[H]
BJ_12_12	[H+]
BJ_12_13	[H-]
BJ_12_14	[H][H]
BJ_12_15	B
BJ_12_16	BC
BJ_12_17	CBC
BJ_12_18	CB(C)C
BJ_12_19	[BH4-]
BJ_12_20	[BH3-]C
BJ_12_21	C[BH2-]C
BJ_12_22	C[BH-](C)C
BJ_12_25	[CH3]
BJ_12_26	[CH2]
BJ_12_27	C[CH]C
BJ_12_29	[CH]=C
BJ_12_30	[C]#C
BJ_12_31	[c]1ccccc1
BJ_12_32	[CH3+]
BJ_12_33	[CH3-]
BJ_12_35	[CH]C
BJ_12_36	C[C]C
BJ_12_37	[C]=C
BJ_12_38	[C]1N=CC=N1
BJ_12_39	N
BJ_12_40	CN
BJ_12_41	CNC
BJ_12_42	CN(C)C
BJ_12_43	[NH4+]
BJ_12_44	C[NH3+]
BJ_12_45	C[NH2+]C
BJ_12_46	C[NH+](C)C
BJ_12_47	C[N+](C)(C)C
BJ_12_48	[NH2-]
BJ_12_49	C[NH-]
BJ_12_50	C[N-]C
BJ_12_51	[NH-2]
BJ_12_52	[N-3]
BJ_12_53	[NH2]
BJ_12_54	[NH3+]
BJ_12_55	C[N]
BJ_12_56	C=[N+]
BJ_12_57	[N]=O
BJ_12_58	O=[N]=O
BJ_12_59	[O-][N+]=O
BJ_12_60	O=[N](=O)[N](=O)=O
BJ_12_61	[O-][N+]#N
BJ_12_62	O1N=NN=N1
BJ_12_63	O=N[N](=O)=O
BJ_12_64	O=[N](=O)O[N](=O)=O
BJ_12_65	[O-][N+](=O)N([N+]([O-])=O)[N+]([O-])=O
BJ_12_66	[O-][N+](=O)[N-][N+]([O-])=O
BJ_12_67	[O-]N=O
BJ_12_68	[O-][N+]([O-])=O
BJ_12_69	[O-]N=[N+]([O-])[O-]
BJ_12_70	[O-]ON=O
BJ_12_71	[O-]\N=N\[O-]
BJ_12_72	[O-]N([O-])N([O-])[O-]
BJ_12_73	O=[N+]=O
BJ_12_74	N#[O+]
BJ_12_75	P
BJ_12_76	CP
BJ_12_77	CPC
BJ_12_78	CP(C)C
BJ_12_79	Cl[P](Cl)(Cl)(Cl)Cl
BJ_12_80	F[P-](F)(F)(F)(F)F
BJ_12_81	F[P+2](F)(F)([F-])([F-])[F-]
BJ_12_82	[PH4+]
BJ_12_83	C[PH3+]
BJ_12_84	C[PH2+]C
BJ_12_85	C[PH+](C)C
BJ_12_86	C[P+](C)(C)C
BJ_12_87	C[CH-][P+](C)(C)C
BJ_12_88	[PH2-]
BJ_12_89	C[PH-]
BJ_12_90	C[P-]C
BJ_12_91	[PH-2]
BJ_12_92	[P-3]
BJ_12_93	[PH2]
BJ_12_94	[PH3+]
BJ_12_95	CC=[P](C)(C)C
BJ_12_96	O[PH](O)=O
BJ_12_97	O[P]([O-])([O-])=O
BJ_12_98	S
BJ_12_99	CS
BJ_12_100	CSC
BJ_12_101	C[SH2+]
BJ_12_102	C[SH+]C
BJ_12_103	C[S+](C)C
BJ_12_104	[SH-]
BJ_12_105	[S-2]
BJ_12_106	C[S-]
BJ_12_107	CC=[S](C)C
BJ_12_108	C[S](C)=O
BJ_12_109	C[S+](C)[O-]
BJ_12_110	O[S](O)=O
BJ_12_111	O[S](O)(=O)=O
BJ_12_112	O[S+2](O)([O-])[O-]
BJ_12_113	F[S](F)(F)F
BJ_12_114	F[S](F)(F)(F)(F)[S](F)(F)(F)(F)F
BJ_12_115	F[S](F)(F)(F)(F)F
BJ_12_116	[Ni]
BJ_12_117	[Ni+2]
BJ_12_118	[NiH+]
BJ_12_119	CCCC[SnH](CCCC)CCCC
BJ_12_121	C[O](Br)C(=O)c1cccc2NC(=O)C=Cc12
BJ_12_122	C[n]1ccccc1
BJ_12_123	C[OH]C
BJ_12_124	C[Br]C
BJ_12_125	C=[Br]
BJ_12_126	COC(C)(O)[C]12=C(NC(=O)C=C1)C=CC=C2
BJ_12_127	C[N]1=C2C=C(N)C=CC2=C3C=CC(=[N-])C=[C]3=C1
BJ_12_128	[O-]C1=CC[C](=[C]2=C([O-])C=CC(=O)C12)=O
BJ_12_129	C[C@@H]1[C@H](CC[CH2]2CCCC[CH2]12)O[SH](=O)=O
BJ_12_130	CC(=O)\C=C/c1c(N)cccc1C(C)=O
BJ_12_132	CC(C)(CC1(CCCCC1)C(O)=O)c2ccc(O)cc2
BJ_12_133	Nc1ccc2c(cnc3cc(N)ccc23)c1
BJ_12_134	[O-]\C=C1/SC2=CC(=[NH4+])C=CC2=C1
BJ_13_1	N[C@@H](CC1=CNc2ccccc12)C(O)=O
BJ_13_2	COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
BJ_13_3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
BJ_13_4	COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
BJ_13_5	C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(=C[C@@]14C3=O)C)C2(C)C
BJ_13_6	C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O
BJ_13_7	CC(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)c(I)c2)C(=O)O1
BJ_13_8	C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3
BJ_13_9	OC(=O)CCCCCCC[C@@H]1C[C@@H]2[C@H]1[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@@H]23
BJ_13_10	OC[C@@]1(O)[C@@H]2O[C@@]3([O-])O[C@@H]1[C@@H]4[C@@H](O)NC(=[NH2+])N[C@]4([C@@H]2O)[C@H]3O
BJ_13_11	Nc1ncnc2N(C=Nc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
BJ_13_12	NC1=NC2=C(N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
BJ_13_13	C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C(=N4)C=C5[C@@H](CC(O)=O)[C@H](CCC(O)=O)C(=C6C(=O)CC[C@H]7[C@@H](CC(O)=O)[C@@H](CC1=N2)N=C67)N5[Ni+]
BJ_13_14	OC(CN1N=NC2=C1C(=O)C2=O)c3ccccc3
BJ_13_15	C1Oc2ccc(COC3C[C@@H](CO3)Cc4ccccc4)cc2O1
BJ_13_16	OC(CN1N=NC2=C1CC=CC2)c3ccccc3
BJ_13_17	O=C1OC[C@@H](Cc2ccccc2)[C@@H]1Cc3ccc4OCOc4c3
BJ_13_18	CC1Cc2ccccc2C(=N1)C[C](C)#[C](C)=O
BJ_13_19	O=C1CC(=O)c2ccccc2c3ccccc3C(=O)CC(=O)O1
BJ_13_21	CC1=C2N=C(C=C3N=C([C@@H](CCC(N)=O)C3(C)C)C(=C4N([Co+])[C@H]([C@H](CC(N)=O)[C@@]4(C)CCC(N)=O)[C@]5(C)N=C1[C@@H](CCC(N)=O)[C@]5(C)CC(N)=O)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O
BJ_13_22	CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1
BJ_13_23	CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C
BJ_13_24	Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3
BJ_13_25	Oc1cc(O)c2C=C(O)C(Oc2c1)=C3C=C(O)C(=[OH+])C(=C3)O
BJ_13_26	OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O
BJ_13_27	CCC1=C(C)c2cc3N4[Mg]N5c(cc1n2)c(C)c6C(=O)[C@H](C(=O)OC)c(c7nc(cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)O[R])c56
BJ_13_29	[Fe]1N2c3ccc2cc4C=Cc(cc5ccc(cc6C=Cc(c3)n6)N15)n4
BJ_13_30	CC1=C(CCC(O)=O)c2cc3N4[Fe]N5c(cc1n2)c(C)c(C=C)c5cc6nc(cc4c(C)c3CCC(O)=O)C(=C6C)C=C
BJ_13_31	C1CC2CC3CCC(CC4CCC(CC5CCC(CC1N2)N5)N4)N3
BJ_14_1	[O-]C(=O)c1ccccc1.[NH4+]
BJ_14_2	O[P]([O-])([O-])=O.[Mg+2]
BJ_14_3	CC(O)=C.CC(C)=O
BJ_14_4	CC(=O)\C=C\[CH2-].C\C([O-])=C\C=C.CC(=O)[CH-]C=C
BJ_14_5	Cc1ccc(C)c(C)c1.Cc1cc(C)cc(C)c1.Cc1cccc(C)c1C
BJ_15_1	CCc1cc(C)cc(CC)c1
BJ_15_2	Nc1nc(N)nc(n1)N(CC=C)CC=C
BJ_16_1	CC1CCCC1
BJ_16_2	C[C@H]1CCC[C@@H]1C.C[C@@H]1CCC[C@H]1C
BJ_16_3	C[C@H]1CCC[C@H]1C
BJ_16_4	CC(C)[C@@H]1CC=C(C)C1.CC(C)[C@H]1CC=C(C)C1
BJ_16_5	C[C@@H]1CC[C@H](C)[C@H]1C
BJ_16_6	C[C@H]1CC[C@@H](C)[C@H]1C
BJ_16_7	C[C@H]1CC[C@H](C)C1C
BJ_16_9	CC1CC[C@@H](C1)c2ccccc2
BJ_16_10	C[C@H]1CC[C@@H](C1)c2ccccc2
BJ_16_11	Cc1ccc(cc1)C2CCCC2
BJ_16_12	C[C@H]1CC[C@@H](C)CC1
BJ_16_13	C[C@]12CCCC[C@@]1(C)CCCC2 
BJ_16_14	C[C@]12CCCC[C@]1(C)CCCC2
BJ_16_15	C1CC[C@H]2CCCC[C@@H]2C1
BJ_16_16	C1CC[C@H]2CCCC[C@H]2C1
BJ_16_17	CC[C@H](C)C[C@@](C)(CC)C[C@H](C)CC
BJ_16_18	CC[C@@H](C)CC(C)(CC)C[C@H](C)CC
BJ_17_2	C1C2CC3CC4CC1C234
BJ_17_3	C1CC2CCC3CCCC4CCC(C1)C2C34
BJ_17_4	CCC(CC)(CC(C)C)CC(C)C
BJ_17_5	CCC(CC)(CC)CC
BJ_17_6	C12C3C1C23
BJ_18_1	CNC=O¿-2.5:3-2:f:r;4-3:4:f:r¿!2:1;4:2!
BJ_18_2	C\C(N)=C/C=O¿3:3-2:f:l;4-2:5-4:f:r;6-5:6:f:r¿!3:1;6:2!
BJ_18_3	O=C1CCC=C1.C1CCNCC1¿10:5:f:l;2-1:1:f:r;6-5:6-2:f:l¿!1:2;10:1!
BJ_18_4	CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O.CNC(=O)NC=O¿-2.5:3-2:f:l;4-3:4:f:r;-5.5:6-5:f:l;7-6:7:f:r;11-10:11:f:r;-9.5:10-9:f:l;14-13:14:f:r;-12.5:13-12:f:l;18-17:18:f:r;-16.5:17-16:f:l;21-20:21:f:r;-19.5:20-19:f:l;25-24:25:f:r;-23.5:24-23:f:l;28-27:28:f:r;-26.5:27-26:f:l;32-31:32:f:r;35-34:35:f:r;-30.5:31-30:f:l;39-38:39:f:r;-33.5:34-33:f:l;42-41:42:f:r;-37.5:38-37:f:l;46-45:46:f:r;-40.5:41-40:f:l;49-48:49:f:r;-44.5:45-44:f:l;53-52:53:f:r;-47.5:48-47:f:l;56-55:56:f:r;60-59:60:f:r;-51.5:52-51:f:l;63-62:63:f:r;-54.5:55-54:f:l;-58.5:59-58:f:l;-61.5:62-61:f:l¿!2:1;4:2;5:1;7:2;9:1;11:2;12:1;14:2;16:1;18:2;19:1;21:2;23:1;25:2;26:1;28:2;30:1;32:2;33:1;35:2;37:1;39:2;40:1;42:2;44:1;46:2;47:1;49:2;51:1;53:2;54:1;56:2;58:1;60:2;61:1;63:2!
BJ_18_5	[O-]C1=CC(CC1)[NH+]2CCCCC2.O=C1CCC=C1.C1CCNCC1¿14-13:13:f:l;18-17:18-14:f:l;22:17:f:l¿!1:3;13:2;22:1!§2,3:1:1::§
BJ_18_6	[O-]C1=CC(CC1)[NH+]2CCCCC2.CCC(=C/[O-])\C=C\C.CC\C=C(\CC)C=O.O=C1CCC=C1.C[NH+](C)C.C1CCNCC1.CN(C)C¿42:33:f:r;30-29:29:f:r;34-33:34-30:f:l;-22.5:23-22:f:r;24-23:27-24:f:l;28-27:28:f:l;46:22.5:f:l¿!1:3;17:3;28:2;29:2;42:1;46:1!§3,7:2,5:1::;4,6:1:1::§
BJ_18_7	CC\C=C(\CC)C=O.CN(C)C¿-2.5:3-2:f:r;4-3:7-4:f:l;8-7:8:f:l;10:2.5:f:l¿!8:2;10:1!
BJ_18_8	C1CO1.C1CC1§2:1:1§
BJ_18_9	C1CCC1.C=C.C=C§2,3:1:1::§
BJ_18_10	c1ccccc1.c1ccccc1.BrBr.Br§1,3:2,4:1::§
BJ_18_11	C1CCOC1.C1CCCC1.C1COC1.C1CCC1.C1CO1.C1CC1§3,4:1,2:1::;5,6:3,4:1::§
BJ_18_12	[H][H].[H][H].[H-].[H+].[H].[H]§3,4:1:1::;5,6:2:1::§
BJ_18_13	C1CCOCC1.C1CCCCC1.C1CCOC1.C1CCCC1.C1COC1.C1CCC1.C1CO1.C1CC1§5,7:1,3:1::;6,8:2,4:1::§
BJ_18_14	C1CSC1.C1COC1.C1CNC1.C1CCC1.C1CS1.C1CO1.C1CN1.C1CC1§4,8:1,5:1::;4,8:2,6:1::;4,8:3,7:1::§
BJ_18_15	C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCOCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1§11,12:13,14:1;13,14:15,16,17:1;1,2:3,4:1;3,4:5,6,7:1;3,4:8,9,10:1§
BJ_18_16	CC([CH2-])=O.CC([O-])=C!3:1;4:2;7:3!§1:2:3§
BJ_18_17	CC([O-])=[NH2+].[CH2-]\C=C\C=C.[CH2-]\C=C\C=C.CC([CH2-])=O.C=C[CH-]C=C.CC([O-])=C.CC(N)=O!3:3;5:1;10:1;17:1;18:2;21:1;26:3;30:1;31:2!§2:3:3::;4:6:3::;5:2:3::;7:1:3::§
BJ_18_18	CC[C@@H](C)O.CC[C@H](C)O.CCC(C)=O.C\C=C\C.CCC=C§1,2:4,5:1::;3:1,2:1::§
BJ_18_19	[O-]\C=C\C=[NH2+].N[CH+]\C=C\[O-].N\C=C\C=O§1:2:3::;3:1:3::§
BJ_18_20	CCCCCCCCC.C1CCCCC1.C1CCCC1.C1CCC1.C1CC1§3,4:1:1::;3,4:2,5:1::§
BJ_18_21	BrC1CCCCC1Br.BrC1CCCCC1.C1CCC=CC1.C1CCCCC1§3:1:1:Br2:;3:2:1:HBr:;3:4:1:H2 cat:EtOH§
BJ_18_22	[O-]C1=CC(CC1)[NH+]2CCCCC2.CCC(=C/[O-])\C=C\C.CC\C=C(\CC)C=O.O=C1CCC=C1.C[NH+](C)C.CNC¿33-34:34-30:f:l;30-29:29:f:l;-22.5:22-23:f:l;23-24:24-27:f:r;27-28:28:f:l;40:22.5:f:l¿!1:3;28:2;29:2;40:1!§3,6:2,5:1::;4:1:1::§
BJ_18_23	C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1§1,2:3,4:1::;1,2:5,6:1::§
BJ_18_24	C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1.C1CCC1§1,2:3,4:1::;1,2:5,6:1::;7,8:9,10:1::§
BJ_18_25	[O-]C1=CC(CC1)[NH+]2CCCCC2.O=C1CCC=C1.C1CCNCC1¿14-13:13:f:r;18-17:18-14:f:l;22:17:f:r¿!1:3;13:2;22:1!§2,3:1:1::§
BJ_18_26	CCC\C(O)=[NH+]\CC(C)C.CCCC(=O)NCC(C)C.[H+].O¿6-4:6:f:l;15-14:21:f:l;16:16-14:f:l;22:4:f:r¿!5:2;6:1;15:2;16:1;22:2!§2,3:1,4:1::§
BJ_18_27	[OH3+].[H+].O§2,3:1:1::§
BJ_18_28	[OH3+].[H+].O!1:1;3:2!§2,3:1:1::§
BJ_18_29	CCCC(O)([OH2+])NCC(C)C.CCCC(O)(O)[NH2+]CC(C)C.CCC\C(O)=[NH+]\CC(C)C.CCCC(=O)NCC(C)C.CCCC([O-])=O.CC(C)C[NH3+].CCCC(O)=O.CC(C)CN.[H+].[H+].[H+].O¿18-15:18:f:l;-16.5:16-15:f:l;28-26:28:f:l;37-36:65:f:l;38:38-36:f:l;68:26:f:l¿!5:2;6:1;7:1;16:2;17:2;27:2;37:2;38:1;47:3;48:2;58:2;59:2;64:1;68:2!§1:2:2::;2:7,8,10:1::;3,12:1:1::;4,9:3,12:1::;7,8,10:5,6,11:1::§
BJ_18_30	CCCCCCCCC.CCCCCCCCC.CCCCCCCCC.CCCCCCCCC§1:2:1::;2:3:1::;3:4:1::§
BJ_18_31	CCCC([O-])=O.CC(C)C[NH3+].CCCC(O)=O.CC(C)CN.[H+].[H+]§3,4,5:6,1,2:1::§
BJ_18_32	[O-][P+]([O-])([O-])[O-].[O-][P]([O-])([O-])=O¿10-7:10:f:l¿!1:3;3:3;4:3;5:3;6:3;8:3;9:3;10:2!§2:1:3::§
BJ_18_33	CCCCCCCCCCCCCCCCCCC(=O)CCC.C[C@@]12CC[C@H]1COC2.C1C[C@@H]2C=COC12.[CH2]C=[S](C)C.C[S](C)C=C.CN(C)C.O¿36-35:35:f:r;37:37-36:f:r;45:47-45:h:l;48-47:47-45:h:r;53:19:f:l¿!30:2;37:2;50:1;53:2!§3:2:1::;4:5:3::§
BJ_19_1	[Br-]!1:4!
BJ_19_2	[Br]!1:3!
BJ_19_3	[I]!1:3!
BJ_19_4	[I-]!1:4!
BJ_19_5	[He+]!1:3!
BJ_19_6	[O-2]
BJ_19_7	[O-2]!1:4!
BJ_19_8	[Se-2]!1:4!
BJ_19_9	[OH-]
BJ_19_10	[OH-]!1:3!
BJ_19_11	[SeH-]!1:3!
BJ_19_12	[NH2-]!1:2!
BJ_19_13	[NH-2]!1:3!
BJ_19_15	C[S-]!2:3!
BJ_19_16	[N-2][C@@H]1[C@H](C#N)C1=N!1:3;5:1;7:1!
BJ_19_17	[S-]C1C(=[N-])C(=O)C1=[Se]!1:3;4:2;6:2;8:2!
BJ_19_18	N#CC(C#N)C#N!1:1;5:1;7:1!
BJ_19_19	[As]#CC(C#[As])C#[As]!1:1;5:1;7:1!
BJ_19_20	[N-2]C1C([N-2])C([N-2])C1[N-2]!1:3;4:3;6:3;8:3!
BJ_19_21	[As-2]C1C([As-2])C([As-2])C1[As-2]!1:3;4:3;6:3;8:3!
BJ_19_22	[NH3+]C([NH3+])([NH3+])[NH3+]
BJ_19_23	[NH3+]C([NH3+])([NH3+])[NH3+]!1:1;3:1;4:1;5:1!
BJ_19_24	[AsH3+]C([AsH3+])([AsH3+])[AsH3+]!1:1;3:1;4:1;5:1!
BJ_19_25	CC[As-]C1[As-]C([As-]C)C1[As-]C!3:2;5:2;7:2;10:2!
BJ_19_26	[N-]1[N-][N-][N-][N-][N-]1!1:1;2:1;3:1;4:1;5:1;6:1!
BJ_19_27	[As-]1[As-][As-][As-][As-][As-]1!1:1;2:1;3:1;4:1;5:1;6:1!
BJ_19_28	[CH-]1C=C[CH-]C=CC=C1!1:1;4:1!
BJ_19_29	C[Si-]1[Si-](C)[Si-](C)[Si-](C)[Si-](C)[Si-]1C
BJ_19_30	C[C+]1[C-](C)[C+](C)[C-](C)[C+](C)[C-]1C
BJ_19_31	C[N-]1[N-](C)[N-](C)[N-](C)[N-](C)[N-]1C!2:1;3:1;5:1;7:1;9:1;11:1!
BJ_19_32	C[N-](C)C!2:2!
BJ_19_33	C[As+](C)(C)C
BJ_19_34	C[As+](C)(C)C!2:1!
BJ_19_35	C[As+](C)(C)(C)C
BJ_19_36	C[N+](C)(C)(C)C
BJ_19_37	C[N+](C)(C)C!2:1!	
BJ_20_1	[Cl]!1:3!
BJ_20_2	[O-]!1:3!
BJ_20_4	[SiH-2].[SiH-2].[SiH-2].[NH-].[NH-].[NH-]!1:3;2:2;3:1;4:3;5:2;6:1!
BJ_20_6	[AsH3+]
BJ_20_7	[S]C1C([S])C([S])C1[S]
BJ_20_8	[S]C1C([S])C([S])C1[S]!1:2;4:2;6:2;8:2!
BJ_20_9	[Se]C1C([Se])C([Se])C1[Se]!1:2;4:2;6:2;8:2!
BJ_20_10	[NH]C([NH])[NH]!1:1;3:1;4:1!
BJ_20_11	[AsH]C([AsH])[AsH]!1:1;3:1;4:1!
BJ_20_12	[N-]C1C([N-])C([N-])C([N-])C1[N-]!1:2;4:2;6:2;8:2;10:2!
BJ_20_13	[As-]C1C([As-])C([As-])C([As-])C1[As-]!1:2;4:2;6:2;8:2;10:2!
BJ_20_14	C[C](C)C.[CH2]CC.C[CH]C
BJ_20_15	C[S](C)C.C[S+]C.CC[S]!2:1;6:1;10:2!
BJ_20_16	C[Se](C)C.C[Se+]C.CC[Se]!2:1;6:1;10:2!
BJ_20_17	C[O+]=C(C)C.C[O+](C)C.C[O+]C.CC[O]!2:1;7:1;11:1;15:2!
BJ_20_18	[As]1[As][As][As][As][As]1
BJ_20_19	O=C1CCC(=O)[N]1
BJ_20_20	c1[n]c[n]c[n]1
BJ_20_22	C[C](C)[O-]!4:3!
BJ_20_23	[O-][C](c1ccccc1)c2ccccc2!1:3!
BJ_20_24	[O-][C]1C=CC(=O)C=C1!1:3;6:2!
BJ_20_25	[O-][C]1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.[Li+].[Li]!1:3;6:2!§2,4:1,3:1::§
BJ_20_26	[CH2]\C=C\C=C\[CH2].C=C\C=C\C=C§1:2:3::§
BJ_20_27	C[As+]1[As+](C)[As+](C)[As+](C)[As+]1C
BJ_20_28	C(CC1[N][N][N][N][N]1)CC2[N][N][N][N][N]2!4:1;5:1;6:1;7:1;8:1;11:1;12:1;13:1;14:1;15:1!
BJ_20_29	[CH2-][N+]#N.C=[N+]=[N-]!1:1;3:1;6:2!§1:2:3::§
BJ_20_30	C[n+]1ccc(cc1)c2ccc([O-])cc2.CN1C=CC(C=C1)=C2C=CC(=O)C=C2!12:3;16:1;26:2!§2:1:3::§
BJ_20_31	Cc1cc2[N]C3=C([O-])NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P]([O-])([O-])=O)c2cc1C!8:3;11:2;12:1;14:1;17:2;19:2;21:2;23:2;25:3;26:3;27:2!
BJ_20_32	CN1C2=CC(=C)C(=CC2=NC3=C([O-])NC(=O)N=C13)C.CN1c2cc([CH2-])c(C)cc2N=C3C(=O)NC(=O)N=C13.CN1C2=CC(=C)C(=CC2=NC3=C1N=C([O-])NC3=O)C!2:1;10:1;13:3;14:1;16:2;17:1;21:1;25:1;30:1;33:2;34:1;36:2;37:1;40:1;48:1;51:1;53:3;54:1;56:2!§1:3:3::;2:1:3::§
ISO_1	C[2H]
ISO_2	C([2H])[2H]
ISO_3	C([2H])([2H])[2H]
ISO_4	C([2H])([2H])([2H])[2H]
ISO_5	CC([2H])[3H]
ISO_6	CCC([2H])C
ISO_7	CC([2H])C([3H])C
ISO_8	CCC([2H])([2H])C
ISO_9	CCC([2H])(C)C
ISO_10	CC[N+]([2H])([2H])[2H]
ISO_11	CC(N([2H])[2H])=O
ISO_12	C1CCC([2H])CC1
ISO_13	C1CCC([3H])C([2H])C1
ISO_14	C1CCC2([2H])CCCC2C1
ISO_15	O([2H])[2H]
ISO_16	[O+]([2H])([2H])[2H]
ISO_17	c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
ISO_18	C([2H])c1ccccc1
ISO_19	C([3H])c1ccccc1
ISO_20	C([2H])#C[2H]
ISO_21	C(/[2H])=C\[2H]
ISO_22	C(\[2H])=C\[2H]
ISO_23	C\C=C\C=C\[2H]
ISO_24	C(\[2H])=N\[2H]
ISO_25	C\C=C\C=C/[2H]
ISO_26	C\C=C/C=C\[2H]
ISO_27	C(/[2H])=C\C=C\[2H]
ISO_28	C(\[2H])=C\C=C\[2H]
ISO_29	C(\[2H])=C\C=C/[2H]
ISO_30	C(/[2H])=C([2H])\C([2H])=C\[2H]
ISO_31	C(\[2H])=C\C=N/[2H]
ISO_32	C(\[2H])=C([2H])\C([2H])=C/[2H]
ISO_33	C\C([2H])=C([2H])\C([2H])=C([2H])\C
ISO_34	[H][2H]
ISO_35	[2H][2H]
ISO_36	[H][3H]
ISO_37	[3H][3H]
ISO_38	[2H][3H]
ISO_39	C\C=C(\[2H])[3H]
ISO_40	C\C=C(/[2H])[3H]
ISO_41	C(\[2H])=C(\[2H])[3H]
ISO_42	C(/[2H])=C(\[2H])[3H]
ISO_43	C\C([2H])=C(/[2H])[3H]
ISO_44	C(/[2H])([3H])=C(\[2H])[3H]
ISO_45	C(\[2H])([3H])=C(\[2H])[3H]
ISO_46	[13CH3]\C([14CH3])=C/[2H]
ISO_47	[13CH3]\C([14CH3])=C\[2H]
ISO_48	[13CH3]\C([14CH3])=C\[3H]
ISO_49	[13CH3]\C([14CH3])=C/[3H]
ISO_50	CCC\C=C(\CC)CC[2H]
ISO_51	CCC\C=C(/CC[2H])CC[3H]
ISO_52	CCC\C=C(\CC[2H])CC([2H])[2H]
ISO_53	CC([2H])C\C(CC([3H])C)=C/C
ISO_54	C(/[2H])([3H])=C\C=C\C=C\C=C(\[2H])[3H]
ISO_55	CC[C@@H]([2H])[3H]
ISO_56	CC[C@H]([2H])[3H] 
ISO_57	CC[C@H]([2H])C
ISO_58	CC[C@@H]([2H])C
ISO_59	C[C@H]([2H])[C@H](C)[C@H]([2H])C
ISO_60	C[C@H]([2H])[C@@H](C)[C@H]([2H])C
ISO_61	C[C@H]([2H])C(C)[C@@H]([2H])C
ISO_62	C[C@H](C[C@@H]([2H])[3H])C[C@H]([2H])[3H]
ISO_63	C[C@@H]1CCCC[C@H]1[2H]
ISO_65	C[C@H]1CCCC[C@H]1[2H]
ISO_67	C1CC[C@]2([2H])CCCC[C@@]2([2H])C1
ISO_68	C1C=CC[C@]2([2H])CC([2H])=CC[C@@]12[2H]
ISO_69	CC[C@@H](C)[13CH3]
ISO_70	CC[C@H]([13CH3])[14CH3]
ISO_71	C[C@](C([2H])([2H])[2H])([13CH3])C(O)=O
ISO_72	[C@@H]([2H])([3H])C12CCCC1C3CCC4CCCCC4C3CC2
ISO_73	[6Li]CCCC
ISO_74	[C@@H]([2H])([3H])C12CCCCC1CCCC2
ISO_75	C([2H])([2H])([2H])C(O[2H])=O
ISO_76	c1cc[n+]([2H])cc1
ISO_78	C([2H])=[C@]=C[3H]
ISO_79	C(/[2H])=C=C=C\[2H]
ISO_80	C(\[2H])=C=C=C\[2H]
ISO_81	C([2H])C\C(CC([2H])[2H])=C=C=C\[2H]
OLU_12_1	CC(C)(C)O
OLU_12_2	CC(O)(O)O
OLU_12_4	CC(C)(C)N
OLU_12_5	C=C=O
OLU_12_6	O1C=C1
OLU_12_7	CC=C=C.C=CC=C
OLU_12_8	C1C2CC12.CC1C=C1.CC1=CC1.C=C1CC1.C1CC=C1
OLU_12_9	CC1C=C1.CC1=CC1.C=C1CC1.C1CC=C1
OLU_12_10	C1C2CC12.CC1=CC1.C=C1CC1.C1CC=C1
OLU_12_11	C1C2CC12.CC1C=C1.C=C1CC1.C1CC=C1
OLU_12_12	C1C2CC12.CC1C=C1.CC1=CC1.C=C1CC1
OLU_12_13	CC1=CC1.C=C1CC1.C1CC=C1
OLU_12_14	CC1C=C1.C=C1CC1.C1CC=C1
OLU_12_15	CC1C=C1.CC1=CC1.C1CC=C1
OLU_12_16	CC1C=C1.CC1=CC1.C=C1CC1
OLU_12_17	C1C2CC12.C=C1CC1.C1CC=C1
OLU_12_18	C1C2CC12.CC1=CC1.C1CC=C1
OLU_12_19	C1C2CC12.CC1=CC1.C=C1CC1
OLU_12_20	C1C2CC12.CC1C=C1.C1CC=C1
OLU_12_21	C1C2CC12.CC1C=C1.C=C1CC1
OLU_12_22	C1C2CC12.CC1C=C1.CC1=CC1
OLU_12_23	C1C2CC12.CC1C=C1
OLU_12_24	C1C2CC12.CC1=CC1
OLU_12_25	C1C2CC12.C=C1CC1
OLU_12_26	C1C2CC12.C1CC=C1
OLU_12_27	CC1C=C1.CC1=CC1
OLU_12_28	CC1C=C1.C=C1CC1
OLU_12_29	CC1C=C1.C1CC=C1
OLU_12_30	CC1=CC1.C=C1CC1
OLU_12_31	CC1=CC1.C1CC=C1
OLU_12_32	C=C1CC1.C1CC=C1
OLU_12_33	C1C2CC12
OLU_12_34	CC1C=C1
OLU_12_35	CC1=CC1
OLU_12_36	C=C1CC1
OLU_12_37	C1CC=C1
OLU_12_38	C1CC1
OLU_12_39	CC=C
OLU_12_40	OC1CC1.CC1CO1.C1COC1
OLU_12_41	OC1CC1.CC1CO1
OLU_12_42	OC1CC1.C1COC1
OLU_12_43	CC1CO1.C1COC1
OLU_12_44	CC(C)(C)C.CCC(C)C.CCCCC
OLU_12_45	C\C=C\C(C)CC=O
OLU_12_46	C\C=C/C(C)CC=O
OLU_12_47	CN=C.CC=N
OLU_12_48	C1CN1
OLU_12_49	NC=C
OLU_12_50	C1CC1.CC=C
OLU_13_1	NC(CC1=CNc2ccccc12)C(O)=O
OLU_13_3	N[C@H](CC1=CNc2ccccc12)C(O)=O
OLU_13_4	CC(C)(CO)C(O)C(=O)NCCC(O)=O
OLU_13_5	CCC(CC)OC(C)=O
OLU_13_6	CCCCCOC(C)=O
OLU_13_7	CCOC(=O)C(C)C
OLU_13_8	CCCOC(=O)CC
OLU_13_9	NCCCC(O)=O
OLU_13_10	CC(=O)C(O)=O
OLU_13_11	OC(=O)CCC(=O)C(O)=O
OLU_13_12	OC(=O)c1cccc2cccc(C(O)=O)c12
OLU_13_13	OC=O
OLU_13_14	 CC(O)=O
OLU_13_15	Nc1ncnc2NC=Nc12
OLU_13_18	O=C1C=CC=CC1=O
OLU_13_19	OC(CC(C=C)C#C)C(O)=O
OLU_13_20	NC1CC(C=O)C=C1
OLU_13_21	C=CC1CC=CC=C(C1)C=O
OLU_13_22	C\C=C(\C)Cc1ncnc2N(C=Nc12)C(C)C
OLU_13_23	C\C=C(/C)Cc1ncnc2N(C=Nc12)C(C)C
OLU_13_24	CC1(C)C(N)C=CC=C1C(O)=O
OLU_13_25	C1CCN(CC1)Cc2ccccc2
OLU_13_26	CN1C=Cc2cc(Br)c(Br)cc12
OLU_13_27	OC(=O)CC1=CNc2ccccc12
OLU_13_28	CC(CC(C)(C)C1CCC(=O)C1)c2ccc(N)cc2
OLU_13_29	CC(\C=C\C1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
OLU_13_30	CC(\C=C\C1(O)C(=CC(=O)CC1(C)C)C)=C\C(O)=O
OLU_13_31	CC(\C=C/C1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
OLU_13_32	CC(\C=C/C1(O)C(=CC(=O)CC1(C)C)C)=C\C(O)=O
OLU_13_33	Nc1cc(nc(N)[n+]1[O-])N2CCCCC2
OLU_13_34	COc1cc(CCN)cc(OC)c1OC
OLU_13_35	CCC(C)C(C)(C)CC(C)C
OLU_13_36	CCCC(CC)C(C(C)C(C)C)C(CCC)C(C)C
OLU_13_37	CCC(C)CC(CC(C)CC)(CC(C)CC)CC(C)CC
OLU_13_38	CCCCC(C(C)CC)C(C(C)CC)C(C)CC
OLU_13_39	CC(C(C)(C)C)C(C)(C)C(C)C(C)(C)C
OLU_13_40	CCCCC(C(CCC)C(CC)C(C)CC)C(CCCC)C(CCC)C(CC)C(C)CC
OLU_13_41	CCCC(C(C)C)C(C(CCC)C(C)C)C(C)(C)C
OLU_13_42	CCCC(C)C=C
OLU_13_43	CCC\C(C)=C(\CC)CCC
OLU_13_44	CCC\C(C)=C(/CC)CCC
OLU_13_45	CCCCCCC1C(C)(C)C1(C)C
OLU_13_46	C=C\C=C\CC1C=CC(C=C1)(C2CC2)C3CC3
OLU_13_47	C=C\C=C/CC1C=CC(C=C1)(C2CC2)C3CC3
OLU_13_48	O1C=CSSC=C1
OLU_13_49	NC(C(O)=O)c1ccccc1
OLU_13_50	CC(CO)C1CCCC(C1)C(C)C(C)=N
OLU_13_51	CCC(=N)CC1CCCC(C1)C(C)CO
OLU_13_52	CC(CO)C1CCCCC1C(C)C(C)=N
OLU_13_53	CC(C1CCCC(C1)C(C)(C)O)C(C)=N
OLU_13_54	CCOc1cc(O)c2c(NC=C2C(=O)OC)c1
OLU_13_55	CCOC(=O)c1nc(N)c2N=CN(C)c2n1
OLU_14_1	CC\[NH+]=C(/[O-])CC.CCNC(=O)CC
OLU_14_2	[O-][N+]([O-])=[O+]Cl.[O-][N+](=O)OCl.[O-][N+](=O)OCl
OLU_14_3	[O-][N+]([O-])=[O+]Cl.[O-][N+](=O)OCl
OLU_14_4	[O-]N([O-])[O+]=[Cl+]
OLU_14_6	C=C\N=C\C1=C[CH+]NC=C1.C=C\N=C\[C+]1C=CNC=C1
OLU_14_7	CN1C(=CC=C1\C=C2/C=CC=[N+]2C)[O-]
OLU_14_9	[O-][N+]([O-])=C1C=CC(=S)C=C1
OLU_14_10	[O-][N+](=O)C1=C[CH-]C(=S)C=C1
OLU_14_11	[N-]=[N+]=O.[O-][N+]#N
OLU_14_12	[N-]=[N+]=O.[O-][N+]#N.O1N=N1
OLU_14_13	[N-]=[N+]=O.O1N=N1
OLU_14_14	[O-][N+]#N.O1N=N1
OLU_14_15	O1N=N1
OLU_14_16	[N-]1C=C[NH+]=C1.N1C=CN=C1
OLU_14_17	[O-]c1nccc[nH+]1
OLU_14_18	Oc1ncccn1
OLU_14_19	COC(C)=O
OLU_14_20	[O-]C1=C2C(=O)C=CC(=C2C(=O)C=C1)[O-].[O-]C1=C2C(=O)C=CC(=C2C(=O)C=C1)[O-].[O-]c1ccc([O-])c2C(=O)C=CC(=O)c12
OLU_14_21	[NH2+]=C=[N-]
OLU_14_22	N=C=N
OLU_14_23	Cc1[nH+]cc(CO[P]([O-])([O-])=O)c(\C=N\[C-](CO)C([O-])=O)c1O
OLU_14_24	CN1C=C[N+](=C1C2=[N+](C)C=CN2C)C
OLU_15_1	N[C@@H](CS)C(O)=O
OLU_15_2	N[C@H](CS)C(O)=O
OLU_15_3	O[C@@H](CC(O)=O)C(O)=O
OLU_15_4	O[C@H](CC(O)=O)C(O)=O
OLU_15_5	O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O
OLU_15_6	CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
OLU_15_7	CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
OLU_15_8	CC(C)C(C)O.CCCC(C)O.CCC(C)CO
OLU_15_9	C[C@@H]1CO1.C[C@H]1CO1
OLU_15_10	C\C=C\O.C\C=C/O
OLU_15_11	OC[C@H](O)[C@H](O)[C@@H](O)C=O
OLU_15_12	O[C@@H]([C@H](O)C(O)=O)C(O)=O
OLU_15_13	O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_14	O[C@H]([C@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_15	O[C@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O
OLU_15_16	O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_17	O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O
OLU_15_18	O[C@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_19	O[C@H]([C@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_20	O[C@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O
OLU_15_21	O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O
OLU_15_22	O[C@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O
OLU_15_23	OC[C@H](O)C(O)[C@@H](O)CO
OLU_18_1	CC1(C)C2CC(C(=C2)[O-])C1(C)F
OLU_18_2	CC1(C)C2CC(C(=O)[CH-]2)C1(C)F
OLU_18_3	CC1(C)C2C[C-](C(=O)C2)C1(C)F
OLU_18_4	CC1(C)C2CC(=C(C2)C1(C)F)[O-]
OLU_18_5	C[N+]1=CC=CC1
OLU_18_6	C[N+]1=CCC=C1
OLU_18_7	C[NH+]1C=CC=C1
OLU_18_8	CN1C[CH+]C=C1
OLU_18_9	CN1CC=C[CH+]1
OLU_18_10	CN1[CH+]CC=C1
OLU_21_1	CCOCC
OLU_22_1	O=C(OOC(=O)c1ccccc1)c2ccccc2
OLU_24_1	FC1=C(Br)CCCC1
OLU_24_2	FC1=CCCCC1Br
OLU_24_3	FC(F)=C(Cl)c1ccc(Cl)cc1
OLU_24_4	CC(C1CN([R2])CCC1[R1])[N+](C)(C)C
OLU_24_5	CC(C1CN([R2])CCC1[R1])[N+](C)(C)C.[I-]
OLU_24_6	CC(C1CC([R2])CCC1[R1])[N+](C)(C)C.[I-]
OLU_24_7	[R1]C1CCN([R2])CC1C=C
OLU_24_8	ClC1=C(C1)c2ccccc2
OLU_25_1	ClC1CCCOC1.ClC1CCCCO1
OLU_25_2	C1CC[O+]=CC1
OLU_25_3	C=C
OLU_25_4	CC
OLU_25_5	CCC=C
OLU_25_6	CC\C(Cl)=C(/Cl)CC
OLU_25_7	CC[C@]1(Cl)O[C@@]1(Cl)CC
OLU_25_8	CC[C@@]1(Cl)O[C@]1(Cl)CC
OLU_25_9	CC(C)=O.C=O
OLU_25_11	CC(C)(Br)CBr
OLU_25_12	COC(C)(C)C
OLU_25_13	CC1(C)CO1
OLU_25_14	CC(C)CO
OLU_25_15	CC(C)(C)Br
OLU_25_16	CC(=O)OC(C)(C)C
OLU_25_17	ClC1CCCCO1
OLU_26_1	CC#[O+]
OLU_26_2	CCC#[C-].[Li+]
OLU_26_3	CCC#[C-]
OLU_26_4	CC\C=C/C
OLU_26_5	BrC(=C)c1ccccc1
OLU_27_1	Cc1cccc(C(O)=O)c1O
OLU_27_2	Cc1cc(ccc1O)C(O)=O
OLU_27_3	CC(C)C(=O)c1ccc(O)c(C)c1.CC(C)C(=O)c1cccc(C)c1O
OLU_27_4	CC(C)C(=O)c1ccc(O)c(C)c1
OLU_27_5	CC(C)C(=O)c1cccc(C)c1O
OLU_27_6	Cc1cccc(CCl)c1O.Cc1cc(CCl)ccc1O.Cc1cccc(CO)c1O.Cc1cc(CO)ccc1O
OLU_27_7	Cc1cccc(CO)c1O.Cc1cc(CO)ccc1O
OLU_27_8	Cc1cccc(CCl)c1O.Cc1cc(CCl)ccc1O
OLU_27_9	Cc1cccc(CO)c1O
OLU_27_10	Cc1cc(CO)ccc1O
OLU_27_11	Cc1cccc(CCl)c1O
OLU_27_12	Cc1cc(CCl)ccc1O
OLU_27_13	Cc1cccc(CCl)c1O.Cc1cccc(CO)c1O
OLU_27_14	Cc1cc(CCl)ccc1O.Cc1cc(CO)ccc1O
OLU_27_15	Cc1cccc(c1O)C(C)(C)C.Cc1cc(ccc1O)C(C)(C)C
OLU_27_16	Cc1cccc(c1O)C(C)(C)C
OLU_27_17	Cc1cc(ccc1O)C(C)(C)C
OLU_27_18	Cc1cccc(Cl)c1O.Cc1cc(Cl)ccc1O
OLU_27_19	Cc1cccc(Cl)c1O
OLU_27_20	Cc1cc(Cl)ccc1O
OLU_27_21	Cc1cccc(c1O)[S](O)(=O)=O.Cc1cc(ccc1O)[S](O)(=O)=O
OLU_27_22	Cc1cccc(c1O)[S](O)(=O)=O
OLU_27_23	Cc1cc(ccc1O)[S](O)(=O)=O
OLU_27_24	Cc1cccc(c1O)[N+]([O-])=O.Cc1cc(ccc1O)[N+]([O-])=O
OLU_27_25	Cc1cccc(c1O)[N+]([O-])=O
OLU_27_26	Cc1cc(ccc1O)[N+]([O-])=O
OLU_27_28	[R][C+]=O.[R]C#[O+]
OLU_27_29	CCN1CCOc2cc(\N=N\c3ccc(cc3)[N+]([O-])=O)c(O)cc12
OLU_27_30	BrC1[CH+]C=CC=C1.BrC1C=C[CH+]C=C1
OLU_27_31	BrC1C=CC(=[NH2+])C=C1
OLU_27_32	BrC1C=CC=CC1=[NH2+]
OLU_27_33	BrC1C=CC(=[NH2+])C=C1.BrC1C=CC=CC1=[NH2+]
OLU_27_34	BrC1C=CC=C[C+]1[C+]=[N-]
OLU_27_35	BrC1C=C[C+](C=C1)[C+]=[N-]
OLU_27_36	BrC1C=C[C+](C=C1)[C+]=[N-].BrC1C=CC=C[C+]1[C+]=[N-]
OLU_27_37	BrC1[CH+]C=C(C=C1)[C+]=[N-]
OLU_27_38	BrC1C=CC=CC1=[Cl+]
OLU_27_39	BrC1C=CC(=[Cl+])C=C1
OLU_27_40	BrC1C=CC(=[Cl+])C=C1.BrC1C=CC=CC1=[Cl+]
OLU_28_1	C1CCC2=C(C1)NC=C2
OLU_28_2	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
OLU_28_3	OC(Cc1ccccc1)(Cc2ccccc2)C3=CSC=N3
OLU_28_4	OCCCC(O)(Cc1ccccc1)Cc2ccccc2
OLU_28_5	CC(O)C(C)Cc1ccccc1
OLU_28_6	Cc1ccccc1
OLU_28_7	Cc1ccccc1.CCO
OLU_28_8	Cc1ccccc1.CC[O-]
OLU_28_9	Cc1ccccc1.[Mg+2].CC[O-].[Br-]
OLU_28_10	OC1(CCC2(CC1)OCCO2)Cc3ccccc3
OLU_28_11	OC1(CCC(=O)CC1)Cc2ccccc2
OLU_28_12	OC(=O)Cc1ccccc1
OLU_28_13	CC(C)(O)O
OLU_28_14	CCCCCCC(C)N1CCCC1
OLU_28_15	COc1ccccc1C(C)N
OLU_28_16	CNC1CCCC(C1)(c2ccccc2)c3ccccc3
OLU_28_17	CN(C)\C(C)=C/C(=O)N(C)C
OLU_28_18	CC1(CCCC1N)C#N
OLU_28_19	CC1(C)[C@H]2CC[C@]1(C)\C(C2)=N\c3ccc(cc3)[N+]([O-])=O
STBP_0_1	CC(C)(CO)CO
STBP_0_2	O=C1CCC2(CC1)OCCO2
STBP_0_3	CC1CC(=O)CCC1=O
STBP_0_4	C[C@@H]1CCOC2(CCCCC2)O1
STBP_0_5	COc1cc(C(C)=O)c(c(OC)c1OC)[N+]([O-])=O
STBP_0_6	COc1cc(C(=O)CC(O)=O)c(c(OC)c1OC)[N+]([O-])=O
STBP_0_7	OC(=O)C(Br)C(Br)C(O)=O
STBP_0_8	C[C@@H]1CCC[C@@](C)(Br)[C@@H]1Br.C[C@@H]1CCC[C@](C)(Br)[C@H]1Br
STBP_0_9	C[C@@H]1CCC[C@@](C)(Br)[C@@H]1Br
STBP_0_10	C[C@@H]1CCC[C@](C)(Br)[C@H]1Br
STBP_0_11	OCCCCCCCCCC(Br)CBr
STBP_0_12	C[C@H](Cl)[C@@H](Cl)CO.C[C@@H](Cl)[C@H](Cl)CO
STBP_0_13	C[C@H](Cl)[C@@H](Cl)CO
STBP_0_14	C[C@@H](Cl)[C@H](Cl)CO
STBP_0_15	CC(Cl)C(Cl)CO
STBP_0_16	C[C@@H](Cl)[C@@H](Cl)CO.C[C@H](Cl)[C@H](Cl)CO
STBP_0_17	C[C@@H](Cl)[C@@H](Cl)CO
STBP_0_18	C[C@H](Cl)[C@H](Cl)CO
STBP_0_26	Cl[C@@H]1[C@@H](Cl)[C@H](C=C[C@H]1c2ccccc2)c3ccccc3.Cl[C@H]1[C@H](Cl)[C@H](C=C[C@H]1c2ccccc2)c3ccccc3
STBP_0_27	COC(=O)[C@H]1CC=C(C[C@@H]1C(=O)OC)OC.COC(=O)[C@@H]1CC=C(C[C@H]1C(=O)OC)OC
STBP_0_28	COC(=O)C1CC=C(CC1C(=O)OC)OC
STBP_0_29	OC(=O)C1CC2CC1C=C2
STBP_0_30	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_31	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
STBP_0_32	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_33	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_34	OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_35	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
STBP_0_36	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_37	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_38	OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
STBP_0_39	OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_40	OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2.OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_41	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
STBP_0_42	OC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
STBP_0_43	OC(=O)[C@@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_44	OC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2
STBP_0_45	CCOCOC1CCCC2C1=C3C(CCCC3C(=C2C(=O)OC)C(=O)OC)OCOCC
STBP_0_46	ClC1CCC=C1
STBP_0_47	COc1ccc(cc1)C(C)Cl
STBP_0_48	C\C=C/C(O)=O
STBP_0_49	ClCC(Cl)(c1ccc(Cl)cc1)c2ccccc2Cl
STBP_0_50	O=C(\C=C\c1ccccc1)/C=C/c2ccccc2
STBP_0_51	OC(CC(=O)CC(O)c1ccccc1)c2ccccc2
STBP_0_52	CCOC(=O)C(C(=O)OCC)=C(C#N)C#N
STBP_0_53	O=Cc1ccccc1
STBP_0_54	CC=O
STBP_0_55	CCC1=C2CCCCCC2CC1=O
STBP_0_56	O=C1CCC2=CCCCC2=C1
STBP_0_57	CC(C)(C)OC(=O)NC(CSCC(=O)c1ccccc1)C(O)=O
STBP_0_58	CC(=O)OC(=O)C(C)(C)C
STBP_0_59	COC(=O)OC
STBP_0_60	COC(Cl)=O
STBP_0_61	COC(Br)=O
STBP_0_62	COC(=O)C1CC(CC1=O)N[R]
STBP_0_63	COC(=O)C1C(CCC1=O)N[R]
STBP_0_64	O=C1OCCC1C(=O)c2ccccc2
STBP_0_65	OCCC(C(O)=O)C(=O)c1ccccc1
STBP_0_66	OCCCC(=O)c1ccccc1
STBP_0_67	COC=O
STBP_0_68	CCOC=O
STBP_0_69	[R]OC=O
STBP_0_70	ClC=O
STBP_0_71	CCOC(C)=O
STBP_0_72	ClCCC(Cl)=O
STBP_0_74	C[C@H](N)CC#N
STBP_0_75	O=C=O
STBP_0_76	CC(C)=C
STBP_0_77	CC1(C)CCC(C)(C)c2cc(ccc12)C(Cl)=O
STBP_0_78	COC(=O)c1cc(Br)ccc1O
STBP_0_79	CCOC(=O)c1cc(Br)ccc1O
STBP_0_80	CC(=O)OC(CCc1ccccc1)CCc2ccccc2
STBP_0_81	CO
STBP_0_82	CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(C)=O)N2C=CC(=O)NC2=O
STBP_0_83	CC(=O)OCC1OC(CC1OC(C)=O)N2C=CC(=O)NC2=O
STBP_0_84	CCOC(=O)C1=CC=C(Br)O1
STBP_0_85	CC(=O)OC(C=C)C#CCCCCCCCCCCl
STBP_0_86	CC(C)CC1CCCCC1=O
STBP_0_87	Oc1ccc2c(CCC3CC(O)(CCC23Cc4ccccc4)C#N)c1
STBP_0_88	CCC[S](=O)(=O)C1=C(C(F)F)C2CCC1C=C2
STBP_0_89	CCOC(=O)C1=C(CC)CC2C(C1)C(=O)OC2=O
STBP_0_91	CC(C)[C@H]1CC[C@@H](C)C=C1C
STBP_0_92	BrCC1CCCC1
STBP_0_93	C[C@@H]1CCC(=C(C)C1)C(C)C
STBP_0_94	CC1=CC[C@@]2(C)CCCC[C@@H]2C1
STBP_0_95	CC1C[C@H]2CCCC[C@]2(C)C=C1
STBP_0_96	CSC(=S)OC1CCC(CC1)c2ccccc2
STBP_0_97	C1CC(CC=C1)c2ccccc2
STBP_0_98	CC1C2CCC(C)(OC(C)=O)C3C=CC(=C3C2OC1=O)C
STBP_0_99	CCC(=O)C1CCCCC1=O
STBP_0_100	C1CCNC1
STBP_0_101	C1COCCN1
STBP_0_102	O=C(Cc1ccccn1)c2ccccc2
STBP_0_103	CC1=CC=C(C)N1
STBP_0_104	CCOC(=O)C(C#N)C(=O)OCC
STBP_0_105	CC1CCC(C)C1=O
STBP_0_106	CC1CCCC(C)C1=O
STBP_0_107	CCCCC(C(=O)CC)c1ccccc1[N+]([O-])=O
STBP_0_108	CCCCC(C)C(=O)Cc1ccccc1[N+]([O-])=O
STBP_0_109	CCOC(=O)CC(CC1=CC(=CO1)Br)(C#N)C(=O)OCC
STBP_0_110	COC(=O)C(CCC1(OCC(C)(C)CO1)C(C)C)C(C)=O
STBP_0_113	COC(=O)C1CCCCC1=O
STBP_0_114	CC(=O)c1ccccn1
STBP_0_115	CCCC\C=C/C
STBP_0_116	O[C@@H]1C=C2CCCC[C@@H]2[C@H]1C3=COC=C3
STBP_0_117	C1OCC=C1
STBP_0_118	ClC(=O)c1ccccc1
STBP_0_119	O=C(OC(=O)c1ccccc1)c2ccccc2
STBP_0_120	CC(C)(C)c1ccc(cc1)C(C)(C)C
STBP_0_122	CC[C@@]1(O)C[C@H]2CC(=O)C[C@H]2C1
STBP_0_123	Brc1ccccc1
STBP_0_124	Ic1ccccc1
STBP_0_125	Clc1ccccc1
STBP_0_126	O=C1CCc2ccccc12
STBP_0_127	CC1(CCCCBr)OCCO1
STBP_0_128	CC1(CCCCI)OCCO1
STBP_0_129	CC1(CCCCCl)OCCO1
STBP_0_130	CC(O)CCCCC(C)=O
STBP_0_131	CC1CCCCC(C)(O)O1
STBP_0_132	CC(O)CCC\C=C(\C)O
STBP_0_133	CC(O)CCCCC(O)=C
STBP_0_135	CC(C)=CC=O
STBP_0_137	CN(C)CC1CCc2ccccc2C1=O
STBP_0_138	COc1ccc(cc1)C(CN2CCCCC2)C(=O)c3ccc(OC)cc3
STBP_0_139	COc1ccc(cc1)C(C[NH+]2CCCCC2)C(=O)c3ccc(OC)cc3.[Cl-]
STBP_0_140	COc1ccc(cc1)C(CN2CCCCC2)C(=O)c3ccc(OC)cc3.Cl
STBP_0_141	CCOC(=O)C=C
STBP_0_142	CCOC(=O)CCBr
STBP_0_143	CCOC(=O)CCCl
STBP_0_144	CCOC(=O)CCI
STBP_0_145	CCOC(=O)CC(C(C(=O)OCC)C(=O)OCC)c1ccccc1
STBP_0_146	CCOC(=O)CC(=O)OCC
STBP_0_147	CCC(=O)C1(CCCCC1=O)CCC#N
STBP_0_148	CC(=O)CCC1(C)CCCCC1=O
STBP_0_149	CC1CCCC(CCC(C)=O)C1=O
STBP_0_150	CC1(C)CCCC(O)(C1)C#C
STBP_0_151	CO[C@H]1O[C@H](C)C(=O)[C@H]2OCO[C@@H]12
STBP_0_152	CCC=O
STBP_0_153	CC(C)C=O
STBP_0_154	CC(C)(C)c1cc(CBr)cc(c1)C(C)(C)C
STBP_0_155	[O-][N+](=O)c1ccc(cc1)C(Nc2ccccc2)C3CCCCC3=O
STBP_0_156	CN1CCC(CN)(CC1)c2ccncc2
STBP_0_157	C[C@@H](CCN)NC(=O)OC(C)(C)C
STBP_0_158	CCOC(=O)C1CCC(O)CC1
STBP_0_159	CC(C)(C)OC(=O)NC1CCC(O)CC1c2ccc(Cl)nc2
STBP_0_160	Brc1ccccc1C=O
STBP_0_161	C1CCN(CC1)C(Cc2ccccn2)c3ccccc3
STBP_0_162	OC(C(O)c1ccccc1)c2ccccc2
STBP_0_163	OC(c1ccccc1)c2ccccn2
STBP_0_164	[R][n+]1cccc(c1)C(N)=O
STBP_0_165	[R][n]1cccc(c1)C(N)=O
STBP_0_166	C[n+]1cccc(c1)C(N)=O
STBP_0_167	C[n]1cccc(c1)C(N)=O
STBP_0_169	O[C@H](c1ccccc1)c2ccccn2
STBP_0_170	O[C@@H](c1ccccc1)c2ccccn2
STBP_0_172	CC(=O)CCC(C(=O)c1ccccc1)c2ccccc2
STBP_0_173	O=C1CCC(c2ccccc2)C(=C1)c3ccccc3
STBP_0_174	Brc1cccc(c1)C#N
STBP_0_175	CCOC(=O)CN(CC(=O)OCC)c1ccc(cc1OC)\N=N\c2ccc(cc2)[N+]([O-])=O
STBP_0_176	CCOC(=O)CN(CC(=O)OCC)c1cccc(\N=N\c2ccc(cc2)[N+]([O-])=O)c1OC
STBP_0_177	CCOC(=O)CN(CC(=O)OCC)c1cc(ccc1OC)\N=N\c2ccc(cc2)[N+]([O-])=O
STBP_0_178	CCOC(=O)CN(CC(=O)OCC)c1c(OC)cccc1\N=N\c2ccc(cc2)[N+]([O-])=O
STBP_0_179	O=C1CCc2cccc3c4ccccc4CN1c23
STBP_0_181	O=C1CCCC2=C1CCC3N2CCC4=C3Nc5ccccc45
STBP_0_183	CC(=O)OC(c1ccccc1)c2ccccc2
STBP_0_184	ClCCSc1ccc(C=O)cc1
STBP_0_185	O=Cc1ccc(cc1)[S+]2CC2.[Cl-]
STBP_0_186	O=Cc1ccc(cc1)[S+]2CC2.[Br-]
STBP_0_187	BrCCSc1ccc(C=O)cc1
STBP_0_188	CCC(O)CC#N
STBP_0_189	CCCC(O)C#N
STBP_0_190	BrP(Br)Br
STBP_0_191	Br
STBP_0_192	C[C@@H](CI)NC(=O)OC(C)(C)C
STBP_0_193	C[C@@H](CBr)NC(=O)OC(C)(C)C
STBP_0_194	C[C@@H](CCl)NC(=O)OC(C)(C)C
STBP_0_195	C[C@@H](CO[S](=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C
STBP_0_196	C[C@@H](CO[S](C)(=O)=O)NC(=O)OC(C)(C)C
STBP_0_197	C[C@@H](CO[S](=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
STBP_0_198	OC(C1CC2CC[N+]1(CC2C=C)Cc3ccccc3)c4ccnc5ccccc45.[Cl-]
STBP_0_199	Cc1ccccc1[P+](c2ccccc2)(c3ccccc3)c4ccccc4.[Cl-]
STBP_0_200	Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3
STBP_0_201	CCCCCC#CCc1ccccc1Br
STBP_0_202	CC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])C1
STBP_0_203	CC(C)(C)OC(=O)N1CCC(C[N-][N+]#N)C1
STBP_0_204	CN(C)[C@H]1C[C@@H](CC[C@]1(C)O)C(C)=C
STBP_0_205	CCOC(=O)CBr
STBP_0_206	CCOC(=O)CCl
STBP_0_207	CCOC(=O)CI
STBP_0_208	CCOC(=O)CO[S](=O)(=O)c1ccc(C)cc1
STBP_0_209	CCOC(=O)CO[S](C)(=O)=O
STBP_0_210	CC(SCc1ccccc1)C(O)=O
STBP_0_211	COC(=O)C1(C)CCC2C(CC2(C)C)C1=O
STBP_0_212	OC1COCC1N(CC=C)CC=C
STBP_0_213	CN1C(=Nc2ccccc12)COc3ccc(C=O)cc3
STBP_0_215	C[S](Cl)(=O)=O
STBP_0_216	C[S](Br)(=O)=O
STBP_0_217	C[S](I)(=O)=O
STBP_0_218	Cc1ccc(cc1)[S](Cl)(=O)=O
STBP_0_219	Cc1ccc(cc1)[S](Br)(=O)=O
STBP_0_220	Cc1ccc(cc1)[S](I)(=O)=O
STBP_0_221	Nc1ccc(cc1)[N+]([O-])=O
STBP_0_222	NC(C#N)c1ccc(F)cc1
STBP_0_223	N#CC1(CCCc2ccccc12)N3CCCCC3
STBP_0_224	OC(=O)C1(CCCc2ccccc12)N3CCCCC3
STBP_0_225	OCc1cnc(CO)cn1
STBP_0_230	c1ccc(cc1)\C=C\C=C\c2ccccc2
SUBP_1_1	C1C2CC3CC1CC(C2)C3 
SUBP_1_2	CCOc1cc(O)c2c(NC=C2C(=O)OC)c1 
SUBP_1_4	C[N+](C)=C(O)C=C 
SUBP_1_5	CN(C)\C(O)=C\[CH2+]
SUBP_1_6	CN1C=C[N+](=C1C2=[N+](C)C=CN2C)C 
SUBP_1_7	CC1(C)C2CC(C(=C2)[O-])C1(C)F 
SUBP_1_8	CC1(C)C2CC(C(=O)[CH-]2)C1(C)F 
SUBP_1_9	CC1(C)C2C[C-](C(=O)C2)C1(C)F 
SUBP_1_11	C[N+]1=CC=CC1 
SUBP_1_12	CN1CC=C[CH+]1 
SUBP_1_12	CN1C[CH+]C=C1 
SUBP_1_13	C[N+]1=CCC=C1 
SUBP_1_14	CN1[CH+]CC=C1 
SUBP_1_15	C[NH+]1C=CC=C1 
SUBP_1_16	[O-][N+]([O-])=O.C[S+](C)C
SUBP_1_17	CCN(CC)C(=O)CC
SUBP_1_18	N1C=CN=C1
SUBP_1_19	Nc1ccc(cc1)C#N
SUBP_1_20	CC([O-])=C
SUBP_1_21	C\C([O-])=C/c1cc[n+](C)cc1
SUBP_1_22	C\C([O-])=C\c1cc[n+](C)cc1
SUBP_1_23	CC(N)=[NH2+]
SUBP_1_25	CCOC(=O)[C@@H](N)C(C)C
SUBP_1_26	CCOC(=O)[C@H](N)C(C)C
SUBP_1_27	CCOC(=O)C(N)C(C)C
SUBP_1_28	CC(C)CC1=CCCC(C1)C(C)(C)C
SUBP_1_29	[O-]C1=C(C=C)C(=O)CC1.[O-]C1=C(C=C)C(=O)CC1.C=C[C-]1C(=O)CCC1=O
SUBP_1_30	CC(C)=O
SUBP_1_31	C1CC[N-]CC1
SUBP_1_32	CC(N)=N
SUBP_1_33	CC[CH-]C(=O)SC
SUBP_1_34	CC\C=C(/[O-])SC
SUBP_1_35	CC\C=C(\[O-])SC
SUBP_2_1	N=C1C[C@H](CC(=O)C1(Cc2ccccc2)Cc3ccccc3)C#N 
SUBP_2_2	Nc1nc(S)cc(n1)C2CC=CC2 
SUBP_2_3	C[N+](C)=C1C=CC2=CC=C([O-])OC2=C1
SUBP_2_4	[O-][N+]([O-])=C1OC2=CC(=O)C=CC2=C1 
SUBP_2_6	OC(=O)c1ccccc1Br
SUBP_2_7	CCCCCC#CCc1ccccc1Br 
SUBP_2_8	CCCCCC#Cc1ccccc1Br 
SUBP_2_9	CSC(=S)O[C@H]1CC[C@H](C)CC1
SUBP_2_10	CSC(=S)SC1CCC(C)CC1
SUBP_2_11	CSC(=S)S[C@H]1CC[C@@H](C)CC1 
SUBP_2_12	C[C@@H]1CCC=CC1
SUBP_2_13	C[C@H]1CCC=CC1
SUBP_2_14	CC1CCC=CC1
SUBP_2_15	C[C@@H]1CCCC=C1
SUBP_2_16	C[C@H]1CCCC=C1 
SUBP_2_18	OC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2 
SUBP_2_23	CC(C)C=O.CCC=O
SUBP_2_24	CCC1OOC(O1)C(C)C.CCC1OOOC1C(C)C
SUBP_2_26	O
SUBP_2_28	CCC(=O)C1=C(O)CCCC1
SUBP_2_29	CC\C(O)=C1\CCCCC1=O
SUBP_2_30	CCC(=O)C1CCCCC1=[N+]2CCOCC2
SUBP_2_33	CC(=O)OCC1OC(CC1OC(C)=O)N2C=CC(=O)N(C(C)=O)C2=O
SUBP_2_35	NC(C(O)=O)c1ccc(F)cc1
SUBP_2_36	COc1ccc(Br)cc1
SUBP_2_37	COc1ccccc1Br
SUBP_2_38	C\[O+]=C1/C=CC=CC1Br 
SUBP_2_39	C\[O+]=C1\C=CC=CC1Br
SUBP_2_40	CO[C+]1C=CC=CC1Br
SUBP_2_41	COC1=C[CH+]C=CC1Br
SUBP_2_42	COC1=CC=C[CH+]C1Br 
SUBP_2_43	C[O+]=C1C=CC(Br)C=C1
SUBP_2_44	CO[C+]1C=CC(Br)C=C1
SUBP_2_45	COC1=C[CH+]C(Br)C=C1
SUBP_3_1	ClCCOC(=O)c1ccc2ccccc2c1
SUBP_3_2	CNC1=CC(=O)C[C@H](O)C1
SUBP_3_3	CNC1=CC(=O)C[C@@H](O)C1
SUBP_3_4	CC(=O)c1ccc(C([O-])=O)c(c1)C(c2ccc([NH-])cc2)=C3C=CC(=O)C=C3
SUBP_3_6	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
SUBP_3_11	C[C@H]1CCOC2(CCCCC2)O1
SUBP_3_12	CCCC\C=C/C 
SUBP_3_13	CCCC\C=C\C
SUBP_3_14	CN(C)[C@H]1C[C@@H](CC[C@]1(C)O)C(C)=C 
SUBP_3_15	CN(C)[C@]1(C)CC[C@H](C[C@H]1O)C(C)=C
SUBP_3_20	C[C@H]1C[C@H]2CCCC[C@]2(C)C=C1 
SUBP_3_27	C[C+](C)C
SUBP_3_28	CC(C)[CH2+]
SUBP_3_29	C[C@H]1[Br+][C@@H]1C
SUBP_3_30	C[C@H](Br)[C@@H](C)Br 
SUBP_4_1	O=C([C@@H]1CCC=C1)C(=O)c2ccccc2 
SUBP_4_2	O=C(C1CCC=C1)C(=O)c2ccccc2
SUBP_4_3	O=C([C@H]1CCC=C1)C(=O)c2ccccc2
SUBP_4_4	CO\C(C)=C/C(=O)OCc1ccccc1
SUBP_4_5	CO\C(C)=C\C(=O)OCc1ccccc1
SUBP_4_6	CO\C(C)=C\C(=O)Oc1ccccc1
SUBP_4_7	C[N+](C)=C1C=CC(C=C1)=Nc2ccc([O-])cc2
SUBP_4_8	CN1C(=O)C=N\C1=C(/C)[O-]
SUBP_4_12	OC12CCCC=C1CCC(=O)C2
SUBP_4_13	O=C1CCC2C(CCCC2=O)C1 
SUBP_4_14	CCOCO[C@H]1CCC[C@H]2C1=C3[C@H](CCC[C@H]3C(=C2C(=O)OC)C(=O)OC)OCOCC
SUBP_4_23	C[C@H]1C2CC[C@@](C)(OC(C)=O)C3C=CC(=C3C2OC1=O)C
SUBP_5_1	CC#C[C@@H]1CC1(C#N)C#N
SUBP_5_2	CC#C[C@H]1CC1(C#N)C#N
SUBP_5_3	C=CCOC1=CC(=O)CCC1
SUBP_5_4	OC(=O)C1CC(=CC(=[NH+]1)C(O)=O)\C=C\N2C(Cc3ccc(O)cc23)C([O-])=O
SUBP_5_5	Oc1c([O-])c2ccccc2[o+]c1c3ccccc3
SUBP_5_6	OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O
SUBP_5_8	CCC[S](=O)(=O)C1=C(C(F)F)C2CCC1C=C2 
SUBP_5_9	C[C@@H](SCc1ccccc1)C(O)=O
SUBP_5_11	N#CC1(CCCc2ccccc12)N3CCCCC3 
SUBP_5_13	C1CCN(CC1)C2=CCCc3ccccc23
SUBP_5_14	C1CC[N+](CC1)=C2CCCc3ccccc23
SUBP_5_15	OC1(CCCc2ccccc12)C#N
SUBP_5_22	CC(=O)\C=C\c1ccccc1
SUBP_5_23	CC(=O)CC(O)c1ccccc1
SUBP_5_27	CC(C)[C@@H]1CC[C@@H](C)C=C1C
SUBP_5_28	CC(C)[C@@H]1CC[C@@H](C)CC1=C
SUBP_6_1	NC(=O)c1cccc(NCCCCl)c1
SUBP_6_2	O=C[C@H]1CC[C@@H](CC1)SCc2ccccc2
SUBP_6_3	Nc1cc(ccc1[O-])C(=C2C=CC(=O)C=C2)c3ccccc3C([O-])=O
SUBP_6_4	[CH+]1C=C1C2=C[CH-]C=C2
SUBP_6_5	[CH-]1C=CC(=C1)[C+]2C=C2
SUBP_6_6	C1=C[C-](C=C1)[C+]2C=C2
SUBP_6_7	[CH-]1C=CC=C1[C+]2C=C2
SUBP_6_8	[CH+]1C=C1C2=CC=C[CH-]2 
SUBP_6_9	[CH+]1C=C1[C-]2C=CC=C2
SUBP_6_10	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O
SUBP_6_12	O=Cc1ccc(cc1)[S+]2CC2 
SUBP_6_17	CCC(Cl)=O
SUBP_6_23	CC1CCCC(C)C1=O 
SUBP_6_27	CC1CCCCC(C)(O)O1 
SUBP_6_33	CCCC(O)C#N 
SUBP_6_46	O[C+]([O-])[C+]1C=CC(Br)C=C1
SUBP_6_47	O[C+]([O-])[C+]1C=CC=CC1Br 
SUBP_6_48	OC(=O)[C+]1C=CC=CC1Br
SUBP_6_49	OC(=O)[C+]1C=CC(Br)C=C1
SUBP_7_1	C=Cc1cnc2c(OCc3ccccc3)cccc2c1
SUBP_7_2	CC(C)OC(=O)\C=C(/Cl)C(=O)OC(C)C
SUBP_7_3	C\[O+]=C1/C=CC(C=C1N(C)C)=C=[N-]
SUBP_7_4	Cc1cc2N=C3C=C(C)C(=[NH2+])C=C3N(c4ccccc4)c2cc1N
SUBP_7_5	OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
SUBP_7_6	O=C1CCC2(CC1)OCCO2 
SUBP_7_7	CC1CC(=O)CCC1=O 
SUBP_7_8	C[C@H]1CC(=O)CCC1=O
SUBP_7_9	C[C@@H]1CC(=O)CCC1=O
SUBP_7_11	CC(=O)CC[C@]1(C)CCCCC1=O
SUBP_7_12	CC(=O)CC[C@@]1(C)CCCCC1=O
SUBP_7_14	[O-][N+](=O)c1ccc(cc1)[C@@H](Nc2ccccc2)C3CCCCC3=O
SUBP_7_15	[O-][N+](=O)c1ccc(cc1)[C@H](Nc2ccccc2)C3CCCCC3=O 
SUBP_7_16	C1CCC(CC1)=Nc2ccccc2
SUBP_7_17	C1CCC(CC1)=[NH+]c2ccccc2
SUBP_7_18	[O-][N+](=O)c1ccc(cc1)\C=N\c2ccccc2
SUBP_7_19	[O-][N+](=O)c1ccc(cc1)\C=[NH+]\c2ccccc2
SUBP_7_20	ClCC(Cl)(c1ccc(Cl)cc1)c2ccccc2Cl 
SUBP_7_21	CCOC(=O)C1=C(CC)C[C@H]2[C@@H](C1)C(=O)OC2=O.CCOC(=O)C1=C(CC)C[C@@H]2[C@H](C1)C(=O)OC2=O 
SUBP_7_27	C[C@@H](CO[S](=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C 
SUBP_7_32	CCOC(C)=O 
SUBP_7_36	BrC1CCCCC=C1
SUBP_7_37	BrN1C(=O)CCC1=O
SUBP_7_38	[O]C(=O)c1ccccc1
SUBP_8_1	NCC1=COC(=C1)C=O
SUBP_8_2	CNC1=COC(=C1)C=O
SUBP_8_3	CN(C)[C@H]1CCCC(=O)C1
SUBP_8_4	CN(C)[C@@H]1CCCC(=O)C1
SUBP_8_5	[O-]C1=Cc2cc[nH+]cc2C1
SUBP_8_6	[O-]C1=C[C+]2C=CNC=C2C1
SUBP_8_7	[O-]C1=CC2=C[CH+]NC=C2C1
SUBP_8_8	[O-]C1=CC2=C(C1)[CH+]NC=C2
SUBP_8_9	C[N+](C)=C[C-]1C=CC=C1
SUBP_8_10	C[N+](C)=CC1=C[CH-]C=C1
SUBP_8_11	C[N+](C)=CC1=CC=C[CH-]1
SUBP_8_13	OC[C@H](O)[C@H](O)[C@H](O)C=O
SUBP_8_14	OC[C@H](O)[C@@H](O)[C@@H](O)C=O
SUBP_8_15	OC[C@@H](O)[C@H](O)[C@@H](O)C=O
SUBP_8_16	COC(=O)C\C=C(\C)CC=O
SUBP_8_17	COC(=O)C\C=C(/C)CC=O
SUBP_8_18	COC(=O)C\C=C(\C)CC(O)=O
SUBP_8_19	COC(=O)C\C=C(/C)CC(O)=O
SUBP_8_20	COC(=O)CC(C)=O
SUBP_8_21	CC(=O)CC(CC(O)=O)CC(O)=O
SUBP_8_22	CC(=O)C(C(CC(O)=O)CC(O)=O)C(O)=O
SUBP_8_23	O=C1CCC2CN(C(=O)c3ccccc3)c4cccc1c24
SUBP_8_24	O=C1CCC2=CN(C(=O)c3ccccc3)c4cccc1c24
SUBP_8_25	O=C1CCC2=C1N(C(=O)c3ccccc3)c4ccccc24
SUBP_8_26	O[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O
SUBP_8_27	O[C@H]1CC[C@@H](O)[C@@H](O)[C@@H]1O
SUBP_8_28	O[C@H]1CC[C@@H](O)[C@@H](O)[C@@H]1O.O[C@H]1CC[C@@H](O)[C@H](O)[C@H]1O
SUBP_8_29	OC1CCC(O)C(O)C1O
SUBP_8_30	O[C@H]1CC[C@@H](O)[C@@H](O)[C@H]1O
SUBP_8_31	O[C@H]1CC[C@@H](O)[C@H](O)[C@@H]1O
SUBP_8_32	O=C1CCC(=O)C2OC12
SUBP_8_33	O=C1CCC(=O)[C@H]2O[C@@H]12
SUBP_8_34	COC(=O)C1=C(C2CCC1O2)C(=O)OC
SUBP_8_35	COC(=O)C1=C([C@H]2CC[C@@H]1O2)C(=O)OC
SUBP_8_36	CCSC[C@]12CC=CC[C@@]1(CSCC)[C@@H]3CC[C@H]2O3
SUBP_8_37	C1C[C@@H]2O[C@H]1[C@]34COC[C@]23CC=CC4
SUBP_8_38	CCSCC12CC=CCC1(CSCC)C3CCC2O3
SUBP_8_39	C[S](=O)(=O)OC[C@]12CC=CC[C@@]1(CO[S](C)(=O)=O)[C@@H]3CC[C@H]2O3
SUBP_8_40	C[S](=O)(=O)OCC12CC=CCC1(CO[S](C)(=O)=O)C3CCC2O3
SUBP_8_41	CC(C)C1CCC(C)C12CC(C=O)C2=O
SUBP_8_42	CC(C)C1CCC(C)C12CC3(CCC(=O)C=C3)C2=O
SUBP_8_43	CC(C)C1CCC(C)C12CC3(CCC(=O)CC3O)C2=O
SUBP_8_44	CC(C)C1CCC(C)C12CC3(CC(=C3)C(C)=O)C2=O
SUBP_8_45	CC(C)C1CCC(C)C12CC3(CC(C3O)C(C)=O)C2=O
SUBP_8_46	Cc1cc(CN2CCCCC2)ccc1O
SUBP_8_47	Cc1ccc(CN2CCCCC2)cc1O
SUBP_8_48	Cc1cc(ccc1O)C=[N+]2CCCCC2
SUBP_8_49	Cc1ccc(Br)nc1
SUBP_8_50	Cc1cccnc1
SUBP_9_2	Nc1ncnc2N=CNc12
SUBP_9_3	[O-][N+]([O-])=C1C=CC(=O)C=C1
SUBP_9_4	[O-][N+](=O)C1=C[CH-]C(=O)C=C1
SUBP_9_5	[O-][N+](=O)[C-]1C=CC(=O)C=C1
SUBP_9_6	C1=C[C-](C=C1)C#C[C+]2C=C2
SUBP_9_7	[CH-]1C=CC=C1C#C[C+]2C=C2
SUBP_9_8	[CH-]1C=CC(=C1)C#C[C+]2C=C2
SUBP_9_9	[CH+]1C=C1C#C[C-]2C=CC=C2
SUBP_9_10	[CH+]1C=C1C#CC2=CC=C[CH-]2
SUBP_9_11	[CH+]1C=C1C#CC2=C[CH-]C=C2
SUBP_9_12	[CH-]1C=CC(=C1)[C+]=C=C2C=C2
SUBP_9_13	[CH+]1C=C1[C-]=C=C2C=CC=C2
SUBP_9_14	[CH-]1C=CC=C1[C+]=C=C2C=C2
SUBP_9_15	C1=C[C+](C=C1)C#C[C-]2C=C2
SUBP_9_16	[CH+]1C=CC=C1C#C[C-]2C=C2
SUBP_9_17	[CH+]1C=CC(=C1)C#C[C-]2C=C2
SUBP_9_18	[CH-]1C=C1C#C[C+]2C=CC=C2
SUBP_9_19	[CH+]1C=CC=C1C#CC2=C[CH-]2
SUBP_9_20	[CH+]1C=CC(=C1)C#CC2=C[CH-]2
SUBP_9_21	[CH+]1C=CC(=C1)[C-]=C=C2C=C2
SUBP_9_22	C1=C[C-](C=C1)[C+]=C=C2C=C2
SUBP_9_23	OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
SUBP_9_24	OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O
SUBP_9_25	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
SUBP_9_26	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O
SUBP_9_28	NCc1cccc2CCOc12
SUBP_9_30	Nc1cccc2CCOc12
SUBP_9_31	NNNCc1cccc2CCOc12
SUBP_9_32	Cc1cccc2CCOc12
SUBP_9_33	COC(=O)C1CN(CN1C(C)=O)C(C)=O
SUBP_9_34	COC(=O)C1CN(CN1)C(C)=O
SUBP_9_35	COC(=O)C1CNCN1C(C)=O
SUBP_9_36	COC(=O)C1(CNCN1)C(C)=O
SUBP_9_37	CC(=O)OC(=O)CC(=O)C1CNCN1
SUBP_9_38	CC(=O)OC(=O)C1CNCN1
SUBP_9_39	COC(=O)C1CN(CN1C(=O)OC(C)=O)C(=O)OC(C)=O
SUBP_9_40	CC(=O)OC(=O)COC(=O)C1CNCN1
SUBP_9_41	O=Cc1ccc2OCOc2c1
SUBP_9_43	ClC(Cl)c1ccc2OCOc2c1
SUBP_9_44	BrC(Br)c1ccc2OCOc2c1
SUBP_9_45	IC(I)c1ccc2OCOc2c1
SUBP_9_47	ClCc1ccc2OCOc2c1
SUBP_9_48	BrCc1ccc2OCOc2c1
SUBP_9_49	OCc1ccc2OCOc2c1
SUBP_9_50	CC(=O)c1ccc2OCOc2c1
SUBP_9_51	C=Cc1ccc2OCOc2c1
SUBP_9_52	C1Oc2ccccc2O1
SUBP_9_53	Cc1ccc2OCOc2c1
SUBP_9_54	CCc1ccc2OCOc2c1
SUBP_9_56	OCCc1ccc2OCOc2c1
SUBP_9_57	Oc1ccc2OCOc2c1
SUBP_9_58	Br\C=C\c1ccc2OCOc2c1
SUBP_9_60	C#Cc1ccc2OCOc2c1
SUBP_9_61	COc1ccc(O[S](=O)(=O)c2ccc(C)cc2)cc1Br
SUBP_9_62	COc1ccc(O[S](=O)(=O)c2ccc(C)cc2)c(Br)c1
SUBP_9_63	COc1ccc(O[S](=O)(=O)c2ccc(C)cc2Br)cc1
SUBP_9_64	COc1ccc(O[S](=O)(=O)c2ccc(C)c(Br)c2)cc1
SUBP_9_65	COc1ccc(O[S](=O)(=O)c2ccc(CBr)cc2)cc1
SUBP_9_68	Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(Br)cc2
SUBP_9_69	COc1ccc(O[S](=O)(=O)c2ccc(Br)cc2)cc1
SUBP_9_70	COC1=CC=C(O[S](=O)(=O)c2ccc(C)cc2)C(Br)C1Br
SUBP_9_71	COC1=CC=C(O[S](=O)(=O)c2ccc(C)cc2)[C@@H](Br)[C@@H]1Br
SUBP_9_72	COc1ccc(O)cc1Br
SUBP_9_73	COc1ccc(O)c(Br)c1
SUBP_9_74	COc1ccc(O)cc1
SUBP_9_75	Cc1ccc(cc1)[S](=O)(=O)Oc2ccc(O)cc2
SUBP_9_76	COc1ccc(O[S](=O)(=O)c2ccc(O)cc2)cc1
SUBP_9_77	COc1ccccc1
SUBP_9_78	COc1ccc(OC(C)(C)C)cc1
SUBP_9_79	Oc1ccc(Br)cc1
SUBP_9_80	Brc1c(ccc2ccccc12)C3OCCO3
SUBP_9_81	Brc1c(CC2OCCO2)ccc3ccccc13
SUBP_9_82	OCCOC(O)c1ccc2ccccc2c1Br
SUBP_9_83	BrC1=[C]2(OCCO2)C=Cc3ccccc13
SUBP_9_84	OCCOCc1ccc2ccccc2c1Br
SUBP_9_85	OCCc1c(C=O)ccc2ccccc12
SUBP_9_86	CC1(C)CCC(=O)C=C1
SUBP_9_87	CC1(C)CCC(=O)CC1Cl
SUBP_9_88	CC1(C)CCC(=O)CC1Br
SUBP_9_89	CC1(C)CCC(=O)CC1I
SUBP_9_90	CC1(C)CCC(=O)CC1=O
SUBP_9_91	CC1(C)CCC(=O)CC1O
SUBP_9_92	CC1(C)CCC(=O)CC1
SUBP_9_93	CC1(C)CCC(Br)CC1CCCC=C
SUBP_9_94	C=CCCCC1CCCC(=O)C1
SUBP_9_95	CC1(C)CCC(=O)C2=CCCCC12
SUBP_9_96	CC1(C)CCC(=O)C2C(O)CCCC12
SUBP_9_97	CC1(C)CCC(=O)C2C=CCCC12
SUBP_9_98	CC1(C)CCC(=O)C2=CCCC12
SUBP_9_99	CC1(C)CCC(=O)C2C(O)CCC12
SUBP_9_100	CC1(C)CCC(=O)C2C1CCCC2=O
SUBP_9_101	CC1(C)CCC(=O)C2CCCCC12
SUBP_9_102	CC1(C)CCC2(O)CC1CCC2C=O
SUBP_9_103	CC1(C)CCC2=C(CCC1C2)C=O
SUBP_9_104	CC1(C)CC=C2CC1CCC2C=O
SUBP_9_105	CC1(C)CC2C(O)CCCC1CC2=O
SUBP_9_106	CC1(C)CC2C=CCCC1CC2=O
SUBP_9_107	CC1(C)C=C2CCCCC1CC2=O
SUBP_9_108	CC1(C)CCC(=O)C2C=CCC12
SUBP_9_109	CC1(C)CCC(O)(O)CC1CCCC=O
SUBP_9_110	CC1(C)CCC(O)CC1CCCCO
SUBP_9_111	CC1(C)CCC(=O)CC1CCCCO
SUBP_9_112	CC1CC(C)(C)C(CCCC=O)CC1=O
SUBP_9_113	CC1(C)CCC(=O)CC1CCCC(O)=O
SUBP_9_114	CC1(C)CCC(O)CC1CCCC=O
SUBP_9_115	CCOC(=O)C(=O)CC(=O)c1ccc(Cl)cn1
SUBP_9_116	Clc1ccc(nc1)C(=O)CC(=O)C(=O)CC(=O)c2ccc(Cl)cn2
SUBP_9_117	CCOC(=O)C(=O)CC(=O)c1ccc(Cl)nc1
SUBP_9_118	CCOC(=O)C(=O)CC(=O)c1ccccn1
SUBP_9_119	CCOC(=O)CC(=O)OC(=C)c1ccc(Cl)cn1
SUBP_9_120	COC(=O)C(=O)CC(=O)c1ccc(Cl)cn1
SUBP_9_121	CCOC(=O)C(=O)C(=O)c1ccc(Cl)cn1
SUBP_9_122	CCOC(=O)CC(=O)c1ccc(Cl)cn1
SUBP_9_123	CCC(=O)CC(=O)c1ccc(Cl)cn1
SUBP_9_124	CC(=O)c1ccc(nc1)C(C)=O
SUBP_9_125	CC(=O)c1ccc(O)cn1
SUBP_9_126	CCOC(=O)c1ccc(nc1)C(C)=O
SUBP_9_127	COC(=O)c1ccc(nc1)C(C)=O
SUBP_9_128	C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_129	C[C@H]1C=CC[C@@H]2[C@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_130	CC1C=CC[C@@H]2[C@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_131	CC1C=CC[C@H]2[C@@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_132	C[C@H]1C=CC[C@H]2[C@@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_133	C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_134	C[C@H]1C=CCC2C1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_135	C[C@H]1C=CC[C@H]2[C@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_136	C[C@H]1C=CC[C@@H]2[C@@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_137	CC1C=CC[C@@H]2[C@@H]1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_138	CC1C=CCC2C1C(=O)c3cc4ccccc4cc3C2=O
SUBP_9_139	CC1=CCC(CC1=O)C(C)(C)Cl
SUBP_9_140	CC(=C)C1CCC(C)(Cl)C(=O)C1
SUBP_9_141	CC1C(Cl)CC(CC1=O)C(C)=C
SUBP_9_142	CC(CCl)C1CC=C(C)C(=O)C1
SUBP_9_143	CC(=C)C1CC=C(C)C(O)(Cl)C1
SUBP_9_144	CC(=C)C1CC(=O)C(=CC1Cl)C
SUBP_9_145	CC(=C)C1CC=C(C)C(=O)C1Cl
SUBP_9_146	CC(=C)C1CC=C(C)C(Cl)C1
SUBP_9_147	CC(=C)C1CC=C(C)C(O)C1
SUBP_9_148	CC(=C)C1CC=C(Cl)C(=O)C1
SUBP_9_149	O=C1CNC2CC12
SUBP_9_150	O=C1CC2CC2N1
SUBP_9_151	O=C1NCC2CC12
SUBP_9_152	OC(=O)N1CC(=O)C2CC12
SUBP_9_153	CC(C)(C)OC(=O)N1C2CC2C(=O)C1C(=O)C(F)(F)F
SUBP_9_154	CC(C)(C)OC(=O)N1C2CC2C(=O)C1C(O)=O
SUBP_9_155	FC(F)(F)OC(=O)N1CC(=O)C2CC12
SUBP_9_156	O=CN1CC(=O)C2CC12
SUBP_10_1	CC[C@H](C)OC(=O)c1cc2ccccc2c(c1)C(C)=O
SUBP_10_2	C[N+](C)=C1C=CC=C\C1=N/c2ccc([O-])cc2
SUBP_10_3	CN1C=CC(C=C1)=CC(C)=[NH2+]
SUBP_10_4	OC[C@H](O)[C@@H](O)[C@H](O)C=O
SUBP_10_7	OC[C@@H](O)[C@@H](O)[C@H](O)C=O
SUBP_10_8	BrC1CCCCCC=C1
SUBP_10_9	N[C@]12CCCC[C@]1(O)CCCC2
SUBP_10_10	CC12CCC(=O)C=C1CCCC2=O
SUBP_10_11	C\C=C1/CCC2(C)C(=C1)CCCC23OCCO3
SUBP_10_12	C\C=C1\CCC2(C)C(=C1)CCCC23OCCO3
SUBP_10_13	C\C=C1/CCC2(C)C(=O)CCCC2=C1
SUBP_10_14	C\C=C1\CCC2(C)C(=O)CCCC2=C1
SUBP_10_15	C1CCC(CC1)N2CCOCC2
SUBP_10_16	CC(=O)CC(C)(C)C1(CCCCC1=O)C#N
SUBP_10_17	CC1(C)CC(=O)C=C2CCCCC12C#N
SUBP_10_18	CCOC(=O)CC#N
SUBP_10_19	CC(C)(CN)CO
SUBP_10_20	O=C1CSCCO1
SUBP_10_21	CC(C)(O)C1CCC(=O)N1
SUBP_10_22	C=O
SUBP_10_23	CC1(O)CCC1
SUBP_10_24	COCOc1ccc(C(O)=O)c(C)c1C
SUBP_10_25	C[C@@H]1C[C@@]2(C)CCCC[C@@H]2C=C1
SUBP_10_26	C1CC=C[C@H](C1)c2ccccc2
SUBP_10_27	C1CC=C[C@@H](C1)c2ccccc2.C1CCC(=CC1)c2ccccc2
SUBP_11_1	C\C=C(\C#CC#N)c1ccccc1
SUBP_11_2	O=C1C=C[C-](C=C1)[n+]2ccccc2
SUBP_11_3	O=C1[CH-]C=C(C=C1)[n+]2ccccc2
SUBP_11_4	O=C1C=CC(C=C1)=[N+]2[CH-]C=CC=C2
SUBP_11_5	O=C1C=CC(C=C1)=[N+]2C=C[CH-]C=C2
SUBP_11_6	C[N+](C)=C1S\C(C=C1)=C2\SC(C=C2)=[N+]([O-])[O-]
SUBP_11_8	OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
SUBP_11_9	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
SUBP_11_11	OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
SUBP_11_12	CC1=CC(=CC(C)(C)C1)C.CC1=CC(=C)CC(C)(C)C1
SUBP_11_14	Cl[S](=O)(=O)c1ccccc1
SUBP_11_15	Nc1ccccc1SCCN(CCSc2ccccc2N)c3ccccc3
SUBP_11_17	O=C(Oc1ccccc1)\C=C\c2ccccc2
SUBP_11_18	O=C(Oc1ccccc1)\C=C/c2ccccc2
SUBP_11_19	O=CC1=CCCC2(C1)OCCO2
SUBP_11_20	OC1CCC2(CC1C=O)OCCO2
SUBP_11_21	O[C@@H]1CCC2(C[C@@H]1C=O)OCCO2
SUBP_11_22	O[C@@H]1CCC2(C[C@H]1C=O)OCCO2
SUBP_11_23	O[C@H]1CCC2(C[C@@H]1C=O)OCCO2
SUBP_11_24	O[C@H]1CCC2(C[C@H]1C=O)OCCO2
SUBP_11_25	CNC(C)Cc1ccc2OCOc2c1
SUBP_11_26	CN[C@@H](C)Cc1ccc2OCOc2c1
SUBP_11_27	CN[C@H](C)Cc1ccc2OCOc2c1
SUBP_11_28	CC(C)=CC(C)=O
SUBP_11_29	CCOC(=O)C1C(=O)CC(=O)CC1(C)C
SUBP_11_30	Oc1ccc(cc1)\N=N\c2ccc(Br)cc2
SUBP_11_31	Oc1ccccc1\N=N\c2ccc(Br)cc2
SUBP_11_32	Oc1ccc(cc1)\N=N/c2ccc(Br)cc2
SUBP_11_33	Oc1ccccc1\N=N/c2ccc(Br)cc2
SUBP_11_34	COc1ccc(cc1OC)C(C#N)N2CCCCC2
SUBP_11_35	COc1ccc(cc1OC)C(N2CCCCC2)C(O)=O
SUBP_11_36	COc1ccc(cc1OC)C([NH+]2CCCCC2)C([O-])=O
SUBP_11_37	OC(=O)Cc1ccc(Br)nc1
SUBP_11_38	NC(=O)Cc1ccc(Br)nc1
SUBP_11_39	C\C=C\C=C\C
SUBP_11_40	CCOC(=O)\C=C\c1ccccc1
SUBP_11_41	COC(=O)\C=C\c1ccccc1
SUBP_11_45	CCOC(=O)[C@H]1[C@@H](C)C=C[C@@H](C)[C@@H]1c2ccccc2
SUBP_11_46	CCOC(=O)[C@@H]1[C@H](C)C=C[C@H](C)[C@H]1c2ccccc2
SUBP_11_47	COC(=O)[C@H]1[C@@H](C)C=C[C@@H](C)[C@@H]1c2ccccc2
SUBP_11_48	COC(=O)[C@@H]1[C@H](C)C=C[C@H](C)[C@H]1c2ccccc2
SUBP_12_1	O=C(C#C)c1cc2ccccc2cn1
SUBP_12_2	[N-]=C=C[C+]1C=C1
SUBP_12_3	NC1=CC2=CC=C([O-])OC2=CC1=[NH2+]
SUBP_12_5	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
SUBP_12_6	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O
SUBP_12_7	OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
SUBP_12_9	CC1(C)OC[C@H](O1)C=O
SUBP_12_10	BrCc1ccccc1
SUBP_12_11	OC[C@H](O)COCc1ccccc1
SUBP_12_12	Cc1ccc(cc1)[S](=O)(=O)OCC(O)c2ccccc2
SUBP_12_13	COC(=O)C#CC(=O)OC
SUBP_12_14	COC(=O)C1=C2N(CC(OC2=O)c3ccccc3)N=N1
SUBP_12_15	O=C1CCC=C1
SUBP_12_16	NC1CCC(C1)C#N
SUBP_12_17	OC(=O)C1CCC(=O)C1
SUBP_12_18	CC(C)(O)C(CCO)Cc1ccc2OCOc2c1
SUBP_12_19	O=C1OC(=O)c2ccccc2c3ccccc13
SUBP_12_21	C[C@H]1CC(=O)C(=CC1(C)C)C
SUBP_12_22	C[O+]=C1C=CC(C=C1)[N+]([O-])=O
SUBP_12_23	COc1cc2C(C)NCCc2cc1O
SUBP_13_1	O=Cc1nccc(CC#N)n1
SUBP_13_2	[O-]C1=C2C(=O)C=CC(=C2C(=O)C=C1)[O-]
SUBP_13_3	CN1C=C2C=C(N)C=CC2=C3C=CC(=[NH2+])C=C13
SUBP_13_5	CC(C)(O)c1cccc2NC(=O)C=Cc12
SUBP_13_6	C[C@@]1(O)CC[C@H](OCc2ccccc2)[C@H]1O
SUBP_13_7	C[C@@H]1C=CC[C@H]2CCCC[C@H]12
SUBP_13_8	CCOC(=O)C1CCCOC1=O
SUBP_13_9	OCC1CCC2(CC1)OCCO2
SUBP_13_11	O=C1CCCCC1.C1CCNC1
SUBP_13_12	COC(=O)C(CC1CCCCC1=O)SC
SUBP_13_13	O=C1CCCc2ccccc12
SUBP_13_14	OC(=O)CCC1(O)CCCCCC1
SUBP_13_15	O=C1CCC2(CCCCCC2)O1
SUBP_14_1	OC(=O)CN1C=C(C(=O)c2ccccc2)c3ccccc13
SUBP_14_2	[O-]C1=CN=C2C=[NH+]C=CN12
SUBP_14_3	COC1=C2C=CC(C=C2C=C\C1=[O+]/C)=[N+]([O-])[O-]
SUBP_14_5	CC(=O)OCc1ccc2ccccc2c1Br
SUBP_14_6	C[C@@H]1C=C[C@H](C)[C@@]2(Br)[C@@H]1CC2=O.C[C@H]1C=C[C@@H](C)[C@]2(Br)[C@H]1CC2=O
SUBP_14_7	CC1(C)CCc2ccccc2C1=O
SUBP_14_8	COc1ccc2C(=CC(=O)Oc2c1)O
SUBP_14_9	CC(C)c1ccc(cc1)C(O)c2ccc(cc2)C(C)C
SUBP_14_10	C1COC=CC1
SUBP_14_11	C#CCCCCOC1CCCCO1
SUBP_14_12	CCC(O)C#N
SUBP_14_13	CCC(O)CNC(=O)C1=Cc2c(OC)cccc2O1
SUBP_14_14	CC(C)(C)OC(=O)N1CCC2(CC1)CCC(=O)C=C2
SUBP_14_15	O=CC1CCNCC1
SUBP_14_16	COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SUBP_14_17	CC1=CC=C(C)N1c2ccccc2
SUBP_14_18	C[C@H]1O[C@@H]1C.C[C@@H]1O[C@H]1C
SUBP_14_19	C[C@H](O)[C@@H](C)O
SUBP_14_20	C[C@H]1O[C@H]1C
SUBP_14_21	C[C@@H](O)[C@@H](C)O.C[C@H](O)[C@H](C)O
SUBP_14_22	CC(=O)CCC(O)=O
SUBP_14_23	CC(=O)CCC=O
SUBP_14_24	COC1=C2C=CC(C=C2C=C\C1=[O+]/C)=[N]([O-])=O
SUBP_14_25	C\C(CC=O)=C\CC=O
SUBP_14_26	COC1=CC=C2OC=CC=C2\C1=[O+]\C
SUBP_14_27	COC1=CC=C2OC=CC=C2\C1=[O+]/C
SUBP_14_28	[O-]C1=CNc2cncc[n+]12
SUBP_15_1	N#C\C=C\c1ccncc1
SUBP_15_2	[O-]C1=C2[NH+]=CN=C2CCC1
SUBP_15_3	[N-]1C=CC2=CC=CC=C[C+]12
SUBP_15_4	OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O
SUBP_15_7	CC(O)C([O-])=O
SUBP_15_9	C[C@@H](O)CC#CC(C)(C)C
SUBP_15_10	ClCCCSc1ccccc1
SUBP_15_11	CCOC(=O)CC(=O)c1ccccc1
SUBP_15_12	CC(C)C(C)(C)Cl
SUBP_15_13	OC1OC(CO[P]([O-])([O-])=O)C(O)C(O)C1O
SUBP_15_14	CC(O)(CC(=O)C([O-])=O)C([O-])=O
SUBP_15_15	OC1=C(CCC(=O)N1)N2C(=O)c3ccccc3C2=O
SUBP_15_16	C[C@H](O)[C@@H](CO[P]([O-])(=O)O[P]([O-])(=O)OCC1OC(O)C(O)C(O)C1O)O[C@H](CO)N2C=Nc3c(N)ccnc23
SUBP_15_17	[OH2][C@@]1(CCC(=O)NC1=O)N2C(=O)c3ccccc3C2=O
SUBP_15_18	C1CCCCCCCCCCN=NN=CC=CN=CC=CCCCCCCCCC1
SUBP_15_19	C1CCCCCCCCCCCCCCCCCCC1
SUBP_15_20	c1ccccccccccccccccc1
SUBP_16_1	CC(C)OC(=O)c1ccc(C=O)cc1
SUBP_16_2	OC1=CC2=CC=C3OC(=CC=C3C2=CC1=[OH+])[O-]!1:2;8:2;16:1;17:3!
SUBP_16_3	C[N+]1=CC=C\C1=C2/SC(C=C2)=C=[N-]!8:2;13:2!
SUBP_16_5	COC(=O)C1(CCC1c2ccccc2)C(=O)OC
SUBP_16_6	COC(=O)C1=C([C@H](C=C[C@H]1c2ccccc2)c3ccccc3)C(=O)OC
SUBP_16_7	O=C1CCCC1Cc2ccccc2
SUBP_16_8	COc1cc2CCNCc2cc1OC
SUBP_16_9	[R1]S[P]([O-])([O-])=O
SUBP_16_10	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
SUBP_16_12	CCOC(=O)CCC1CCCCC1=O
SUBP_16_15	C1C=C(c2ccccc2)c3ccccc13
SUBP_16_16	CC(C)[C@H]1CC[C@H](C)C=C1
SUBP_17_1	[O-]C1=CC=C2C=CC(=O)C=C12!1:3;9:2!
SUBP_17_2	NC#CC#N!1:1;5:1!
SUBP_17_3	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
SUBP_17_4	COC(=O)C(Br)C(O)c1ccc(OC)c(OC)c1
SUBP_17_5	[NH3+]C(CCC(=O)O[P]([O-])([O-])=O)C([O-])=O
SUBP_17_6	OC(C(O)c1ccccc1)c2ccccc2
SUBP_17_7	CC(C)(C)c1cc(CBr)cc(c1)C(C)(C)C
SUBP_17_8	CC(C)C1CCC(=O)CC1=O
SUBP_17_9	N#CC1(CCCCC1)N2CCCC2
SUBP_17_10	OC1COC2(O)C1OC(=O)C2=O
SUBP_17_11	CC(=O)C1=CC(=CO1)C=O
SUBP_18_1	COC(=O)C1=CN(C=O)C=C1
SUBP_18_2	[N-]=C=C[C+]1C=CC=CC=C1!1:2!
SUBP_18_3	CN1C=CC=C2C(=[OH+])C=CC(=C12)O!2:1;8:1;13:2!
SUBP_18_4	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
SUBP_18_5	[O-][N+](=O)c1ccccc1Cl
SUBP_18_6	CCCCCC(O)CCC(C)(C)O
SUBP_18_7	CCOC(=O)[C@H]1CC(=C(C)C[C@H]1C(=O)OCC)C
SUBP_18_8	N[C@]12CCCC[C@]1(O)CCCC2
SUBP_18_9	O=C1CCCCC(=O)CCCC1
SUBP_18_10	CC(=O)CC1(CCC2(CC1)OCCO2)C=O
SUBP_18_11	CC1C(=O)C=CC12CCC3(CC2)OCCO3
SUBP_18_12	CC(=O)NCCOC(C)=O
SUBP_18_13	[N-]=[N+]=NC1COC1
SUBP_18_14	NCCc1ccccc1
SUBP_19_1	COC(=O)C1=CN(C=O)C=C1
SUBP_19_2	[N-]=C=C[C+]1C=CC=CC=C1!1:2!
SUBP_19_3	CN1C=CC=C2C(=[OH+])C=CC(=C12)O!2:1;8:1;13:2!
SUBP_19_4	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
SUBP_19_5	[O-][N+](=O)c1ccccc1Cl
SUBP_19_6	CCCCCC(O)CCC(C)(C)O
SUBP_19_7	CCOC(=O)[C@H]1CC(=C(C)C[C@H]1C(=O)OCC)C
SUBP_19_8	N[C@]12CCCC[C@]1(O)CCCC2
SUBP_19_9	O=C1CCCCC(=O)CCCC1
SUBP_19_10	CC(=O)CC1(CCC2(CC1)OCCO2)C=O
SUBP_19_11	CC1C(=O)C=CC12CCC3(CC2)OCCO3
SUBP_19_12	CC(=O)NCCOC(C)=O
SUBP_19_13	[N-]=[N+]=NC1COC1
SUBP_19_14	NCCc1ccccc1
SUBP_20_1	[O-][N+](=O)C1=CSC(=N1)C#N
SUBP_20_2	[O-]\C=C1/SC2=CC(=[NH2+])C=CC2=C1!1:3;4:2!
SUBP_20_3	Oc1ccc2c(Oc3cc([O-])ccc3[N+]2=O)c1!1:2;7:2;11:3;16:2!
SUBP_20_4	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
SUBP_20_5	CC(=O)[C@H]1C[C@@H](CC(O)=O)C1(C)C
SUBP_20_6	CC(C)=C
SUBP_20_7	CCCCN1C=C(N=N1)c2ccccc2
SUBP_20_8	OC(=O)CCC=O
SUBP_20_9	[R]N1C=CCC(=C1)C(N)=O
SUBP_20_10	[O+]#Cc1ccccc1
SUBP_20_11	O=[C+]c1ccccc1
SUBP_20_12	C=CC(=O)c1ccccc1
SUBP_20_13	CC1=C(CC=C)C(=O)CC1