smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CNC(=O)[C@@]2(CCCO2)C[NH2+]C(C)(C)CNC(=O)[C@@]2(CCCO2)CN1	ZINC000005741503	204150793	/nfs/dbraw/zinc/15/07/93/204150793.db2.gz	YCZKKAACHGXNQZ-WOJBJXKFSA-N	1	2	396.532	0.067	1	0		GCAFLO
CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947211	205184478	/nfs/dbraw/zinc/18/44/78/205184478.db2.gz	LQNVUDRCZLRQPQ-IGMJJTELSA-N	1	2	393.484	0.550	3	0		GCAFLO
O=C1CCCN1CC[N@H+]1CC=C(c2cnn([C@@H]3CCS(=O)(=O)C3)c2)CC1	ZINC000067541410	205248642	/nfs/dbraw/zinc/24/86/42/205248642.db2.gz	WCOJOWJNQZQJPN-QGZVFWFLSA-N	1	2	378.498	0.954	1	0		GCAFLO
O=C1CCCN1CC[N@@H+]1CC=C(c2cnn([C@@H]3CCS(=O)(=O)C3)c2)CC1	ZINC000067541410	205248647	/nfs/dbraw/zinc/24/86/47/205248647.db2.gz	WCOJOWJNQZQJPN-QGZVFWFLSA-N	1	2	378.498	0.954	1	0		GCAFLO
COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)[N@@H+]1Cc1ccc(C(C)(C)C)cc1	ZINC000013660946	210076448	/nfs/dbraw/zinc/07/64/48/210076448.db2.gz	GDSSZEZXASQCJN-VCIRBXAFSA-N	1	2	393.480	0.318	3	0		GCAFLO
COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)[N@H+]1Cc1ccc(C(C)(C)C)cc1	ZINC000013660946	210076451	/nfs/dbraw/zinc/07/64/51/210076451.db2.gz	GDSSZEZXASQCJN-VCIRBXAFSA-N	1	2	393.480	0.318	3	0		GCAFLO
CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC)[P@@](=O)([O-])O	ZINC000003800967	204020204	/nfs/dbraw/zinc/02/02/04/204020204.db2.gz	KDEJBQFBTRARSA-IHRRRGAJSA-N	1	2	394.453	0.264	1	0		GCAFLO
CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC)[P@](=O)([O-])O	ZINC000003800967	204020209	/nfs/dbraw/zinc/02/02/09/204020209.db2.gz	KDEJBQFBTRARSA-IHRRRGAJSA-N	1	2	394.453	0.264	1	0		GCAFLO
C[C@H]1N=C2c3ncn([C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3[NH+]=CN2[C@@H]1c1ccccc1	ZINC000049015093	205124690	/nfs/dbraw/zinc/12/46/90/205124690.db2.gz	JRYXPZRNIIPBTF-QSIASGNSSA-N	1	2	383.408	0.360	1	0		GCAFLO
C[C@H]1N=C2c3ncn([C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3[NH+]=CN2[C@@H]1c1ccccc1	ZINC000049015097	205125546	/nfs/dbraw/zinc/12/55/46/205125546.db2.gz	JRYXPZRNIIPBTF-IGVKFWIASA-N	1	2	383.408	0.360	1	0		GCAFLO
O=C(N[C@H]1CCCC[C@@H]1O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O	ZINC000040957037	205076804	/nfs/dbraw/zinc/07/68/04/205076804.db2.gz	GDOISIIWVAYJII-YJBOKZPZSA-N	1	2	388.468	0.996	1	0		GCAFLO
C[C@@H]1N=C2c3ncn([C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3[NH+]=CN2[C@H]1c1ccccc1	ZINC000049018299	205125132	/nfs/dbraw/zinc/12/51/32/205125132.db2.gz	JRYXPZRNIIPBTF-ISGYEKEQSA-N	1	2	383.408	0.360	1	0		GCAFLO
C[C@@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3N)[C@H](O)[C@@H]1O	ZINC000013528436	210064261	/nfs/dbraw/zinc/06/42/61/210064261.db2.gz	NTXUAWGNGBSCRS-FOYZEKKQSA-N	1	2	376.154	0.257	1	0		GCAFLO
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000004731031	204070015	/nfs/dbraw/zinc/07/00/15/204070015.db2.gz	BEUKPIYAUUAVPL-QXGSTGNESA-N	1	2	380.448	0.927	1	0		GCAFLO
Nc1[nH+]cnc2c1c(I)cn2[C@@H]1OC2(CC2)[C@@H](O)[C@H]1O	ZINC000013674231	210078487	/nfs/dbraw/zinc/07/84/87/210078487.db2.gz	OXJRCOJTKWMJQO-VHSKPIJISA-N	1	2	388.165	0.401	1	0		GCAFLO
CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947215	205184191	/nfs/dbraw/zinc/18/41/91/205184191.db2.gz	ADKORUOCDNERPV-IGMJJTELSA-N	1	2	387.436	0.283	3	0		GCAFLO
COC(=O)[C@]1(C)[NH2+][C@H](CN(C)C(=O)c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947136	205184447	/nfs/dbraw/zinc/18/44/47/205184447.db2.gz	UWIBAHCNWTXQMF-IGMJJTELSA-N	1	2	387.436	0.202	3	0		GCAFLO
O=C1CCCN1CC[N@H+]1CC=C(c2cnn([C@H]3CCS(=O)(=O)C3)c2)CC1	ZINC000067541413	211011551	/nfs/dbraw/zinc/01/15/51/211011551.db2.gz	WCOJOWJNQZQJPN-KRWDZBQOSA-N	1	2	378.498	0.954	1	0		GCAFLO
O=C1CCCN1CC[N@@H+]1CC=C(c2cnn([C@H]3CCS(=O)(=O)C3)c2)CC1	ZINC000067541413	211011553	/nfs/dbraw/zinc/01/15/53/211011553.db2.gz	WCOJOWJNQZQJPN-KRWDZBQOSA-N	1	2	378.498	0.954	1	0		GCAFLO
CN1c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2C(=O)C1=O	ZINC000103229706	136190856	/nfs/dbraw/zinc/19/08/56/136190856.db2.gz	AZHFNRPAPFEMMG-UHFFFAOYSA-N	1	2	386.433	0.752	1	0		GCAFLO
Nc1nonc1-n1nnc(C(=O)NCCc2ccncc2)c1C[NH+]1CCCCC1	ZINC000000594687	206308810	/nfs/dbraw/zinc/30/88/10/206308810.db2.gz	DRLORKBIDYIINM-UHFFFAOYSA-N	1	2	397.443	0.586	1	0		GCAFLO
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)OCc2ccccc2)NC1=O	ZINC000026263896	206301681	/nfs/dbraw/zinc/30/16/81/206301681.db2.gz	FQMLBKZTDAHLHQ-LSDHHAIUSA-N	1	2	399.407	0.121	1	0		GCAFLO
CN1C(=O)C[C@@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)OCc2ccccc2)NC1=O	ZINC000026263896	206301684	/nfs/dbraw/zinc/30/16/84/206301684.db2.gz	FQMLBKZTDAHLHQ-LSDHHAIUSA-N	1	2	399.407	0.121	1	0		GCAFLO
Cc1[nH+]c[nH]c1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O	ZINC000028563503	581094017	/nfs/dbraw/zinc/09/40/17/581094017.db2.gz	KPFHQXFYEYOLGF-UHFFFAOYSA-N	1	2	381.440	0.949	1	0		GCAFLO
CNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2nonc2C)C[N@@H+]1Cc1sccc1C	ZINC000095521567	208219989	/nfs/dbraw/zinc/21/99/89/208219989.db2.gz	DGTZYZXKHYTWGO-OCCSQVGLSA-N	1	2	377.470	0.796	1	0		GCAFLO
CNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2nonc2C)C[N@H+]1Cc1sccc1C	ZINC000095521567	208219993	/nfs/dbraw/zinc/21/99/93/208219993.db2.gz	DGTZYZXKHYTWGO-OCCSQVGLSA-N	1	2	377.470	0.796	1	0		GCAFLO
O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000002940339	136193567	/nfs/dbraw/zinc/19/35/67/136193567.db2.gz	BEUKPIYAUUAVPL-DJDHSFSDSA-N	1	2	380.448	0.927	1	0		GCAFLO
COC(=O)[C@]1(C)[NH2+][C@H](CN(C)C(=O)Nc2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000061947180	222064121	/nfs/dbraw/zinc/06/41/21/222064121.db2.gz	REYIJNRIQYTSEF-ZYKCCNLVSA-N	1	2	388.424	0.285	3	0		GCAFLO
COC(=O)[C@]1(C)[NH2+][C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000061947231	222064126	/nfs/dbraw/zinc/06/41/26/222064126.db2.gz	JYLSGQMEINLSOT-UIVXKWKOSA-N	1	2	387.436	0.170	3	0		GCAFLO
CNc1[nH+]cnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	ZINC000013809468	207001314	/nfs/dbraw/zinc/00/13/14/207001314.db2.gz	BVTCLOVNLPOXMU-JJNLEZRASA-N	1	2	390.181	0.717	1	0		GCAFLO
NS(=O)(=O)c1cnccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000096932806	136187956	/nfs/dbraw/zinc/18/79/56/136187956.db2.gz	KGVVJMBTDWUHCS-UHFFFAOYSA-N	1	2	376.438	0.780	1	0		GCAFLO
OCC(CO)OCn1cc(I)c2c1nc[nH+]c2NO	ZINC000026143788	207310363	/nfs/dbraw/zinc/31/03/63/207310363.db2.gz	YWVXVZIHFIURBJ-UHFFFAOYSA-N	1	2	380.142	0.164	1	0		GCAFLO
CSc1[nH+]cnc2c1c(Br)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049015187	207704730	/nfs/dbraw/zinc/70/47/30/207704730.db2.gz	IRFZERSLBNKSOA-PPSWKLDYSA-N	1	2	376.232	0.527	1	0		GCAFLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[N@H+](CCc1ccccc1)CC(=O)[O-]	ZINC000095921295	208239862	/nfs/dbraw/zinc/23/98/62/208239862.db2.gz	GGPUXIJTYUPCEL-INIZCTEOSA-N	1	2	388.424	0.239	1	0	in-vitro	GCAFLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C[N@@H+](CCc1ccccc1)CC(=O)[O-]	ZINC000095921295	208239867	/nfs/dbraw/zinc/23/98/67/208239867.db2.gz	GGPUXIJTYUPCEL-INIZCTEOSA-N	1	2	388.424	0.239	1	0	in-vitro	GCAFLO
CC[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3N)[C@H](O)[C@@H]1O	ZINC000013809465	221290383	/nfs/dbraw/zinc/29/03/83/221290383.db2.gz	XBYSPFLEJFBIBJ-WOUKDFQISA-N	1	2	390.181	0.647	1	0		GCAFLO
OCc1nc2ccccc2n1-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1	ZINC000073140978	136171476	/nfs/dbraw/zinc/17/14/76/136171476.db2.gz	QIKMZLIWHHGXQS-UHFFFAOYSA-N	1	2	397.439	0.376	1	0		GCAFLO
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H]([NH2+]C)[C@H]([NH2+]C)C3)c(F)c21	ZINC000027563689	207326677	/nfs/dbraw/zinc/32/66/77/207326677.db2.gz	WEOFSGMQVYUFLP-CHWSQXEVSA-N	1	2	380.395	0.994	1	0		GCAFLO
CC[C@H]1O[C@H](n2cc(I)c3c2nc[nH+]c3N)[C@H](O)[C@@H]1O	ZINC000049785218	222003016	/nfs/dbraw/zinc/00/30/16/222003016.db2.gz	XBYSPFLEJFBIBJ-PPSWKLDYSA-N	1	2	390.181	0.647	1	0		GCAFLO