smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2ncn(CCC[NH+]3CCN(c4cncc(Cl)n4)CC3)c2c(=O)n(C)c1=O	ZINC000000576310	132228703	/nfs/dbraw/zinc/22/87/03/132228703.db2.gz	NTCCRKWITOTUPJ-UHFFFAOYSA-N	1	0	418.889	0.089	1	0		HCAFRO
CS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O	ZINC000006019453	560204424	/nfs/dbraw/zinc/20/44/24/560204424.db2.gz	VSQCTWPNMPWYSD-WBVHZDCISA-N	1	0	401.554	0.559	1	0	in-vitro	HCAFRO
[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CC1CCCCC1)C(=O)C(=O)[O-]	ZINC000013491434	581096630	/nfs/dbraw/zinc/09/66/30/581096630.db2.gz	SDIXDSUGDXKMNQ-IKGGRYGDSA-N	1	0	424.542	0.543	1	0		HCAFRO
Nc1nc(N2CC[N@@H+]3C[C@@H](Cn4cncn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585862	581095881	/nfs/dbraw/zinc/09/58/81/581095881.db2.gz	WYUVXSPWYZTIEW-KBPBESRZSA-N	1	0	421.469	0.554	1	0		HCAFRO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1	ZINC000013740739	581092164	/nfs/dbraw/zinc/09/21/64/581092164.db2.gz	QPJHZNAJHYXNNW-UHFFFAOYSA-N	1	0	408.466	0.682	1	0		HCAFRO
CS(=O)(=O)NCCN([C@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O	ZINC000014953689	560227934	/nfs/dbraw/zinc/22/79/34/560227934.db2.gz	VSQCTWPNMPWYSD-RDJZCZTQSA-N	1	0	401.554	0.559	1	0	in-vitro	HCAFRO
Cc1nsc(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)N4CCSC4)[NH2+][C@H]3C)CC2)n1	ZINC000029130369	581093304	/nfs/dbraw/zinc/09/33/04/581093304.db2.gz	VYAMPVHIDXDVDB-UBHSHLNASA-N	1	0	410.569	0.395	1	0		HCAFRO
C/C(c1cc(CNC(=O)[C@@H]2C[NH2+]CCN2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O	ZINC000040587719	581091944	/nfs/dbraw/zinc/09/19/44/581091944.db2.gz	PANBKHQUCFTTQA-PBXDPIQXSA-N	1	0	423.477	0.566	1	0		HCAFRO
C/C(c1cc(CNC(=O)[C@H]2C[NH2+]CCN2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O	ZINC000040587720	581091928	/nfs/dbraw/zinc/09/19/28/581091928.db2.gz	PANBKHQUCFTTQA-LVSMMTLPSA-N	1	0	423.477	0.566	1	0		HCAFRO
C[C@H](O)[C@](C)(O)C(=O)OC[C@@H]1CC[N@@H+]2CC[C@@H](OC(=O)Cc3cccc(O)c3)[C@@H]12	ZINC000069482418	291181238	/nfs/dbraw/zinc/18/12/38/291181238.db2.gz	LNBMZZKLBHDBAH-SSXBFIPSSA-N	1	0	407.463	0.616	1	0	biogenic,in-vitro	HCAFRO
CC[N@@H+]1C[C@@]2(C)[C@H]3C[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@H]3[C@H](O)[C@@H]1[C@]4(OC)C[C@@H]3OC)[C@@H](O)C[C@H]2O	ZINC000095910229	291174286	/nfs/dbraw/zinc/17/42/86/291174286.db2.gz	OUHXFIWCHDIJBE-GLJVVQBPSA-N	1	0	407.551	0.876	1	0	biogenic,in-vitro	HCAFRO
COC(=O)[C@]12CC[C@]3(C1)[C@@H]1[N@H+](CC[C@@]14c1cccc(OC)c1N[C@@]24O)C[C@@H](O)[C@@H]3O	ZINC000095912648	291177133	/nfs/dbraw/zinc/17/71/33/291177133.db2.gz	GNXKRDYLQPMSRO-XXWJJZDTSA-N	1	0	416.474	0.200	1	0	biogenic,in-vitro	HCAFRO
CC[N@@H+]1C[C@]2(C)CC[C@H](O)[C@]34[C@@H]2C[C@@]2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@@H]3[C@]5(O)[C@H]2O)[C@@H]14	ZINC000095918896	291174276	/nfs/dbraw/zinc/17/42/76/291174276.db2.gz	ONGBEVLXHZYLKN-YNSSLJIVSA-N	1	0	421.534	0.500	1	0	biogenic,in-vitro	HCAFRO
CC[N@@H+]1C[C@@H]2CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](O)[C@H]23)[C@@H]14	ZINC000095919302	291174282	/nfs/dbraw/zinc/17/42/82/291174282.db2.gz	FHJXOGXXDNBSMN-ISLXIILFSA-N	1	0	423.550	0.254	1	0	biogenic,in-vitro	HCAFRO
CNC(=[NH2+])N1C=C[C@H](C[NH2+]CCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@H](O)C[C@]32[C@H](C)CC1	ZINC000103524751	291176421	/nfs/dbraw/zinc/17/64/21/291176421.db2.gz	OMTRJOZZFDQZDE-JNHIHOPKSA-N	1	0	418.538	0.736	1	0	biogenic,in-vitro	HCAFRO