smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNCCO	ZINC000100933635	351781286	/nfs/dbraw/zinc/78/12/86/351781286.db2.gz	VGWKACAKDAPBSE-NTMALXAHSA-N	-1	0	291.332	-0.100	50	10		CBCARM
NC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000004676919	351320142	/nfs/dbraw/zinc/32/01/42/351320142.db2.gz	SKSULFQVPJDVPC-UHFFFAOYSA-N	-1	0	289.247	-0.700	50	10		CBCARM
CN1C(=O)[N-]C(=O)C(=CNCCCn2ccnc2)C1=O	ZINC000100766844	351781373	/nfs/dbraw/zinc/78/13/73/351781373.db2.gz	XNIVVGAFQIGHQQ-VQHVLOKHSA-N	-1	0	277.284	-0.545	50	10		CBCARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCO	ZINC000102802042	351785219	/nfs/dbraw/zinc/78/52/19/351785219.db2.gz	BGVOZNWSPULNTC-CSKARUKUSA-N	-1	0	275.264	-0.265	50	10		CBCARM
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017222610	372756395	/nfs/dbraw/zinc/75/63/95/372756395.db2.gz	YPULTFJGCRVCPG-VQVTYTSYSA-N	-1	0	281.228	-0.104	50	10		CBCARM
CN(C)N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1	ZINC000253996298	419596032	/nfs/dbraw/zinc/59/60/32/419596032.db2.gz	XSMQMOYXSNWSHW-UHFFFAOYSA-N	-1	0	251.250	-0.479	50	10		CBCARM
Cc1ncc(CO)c(C=C2C(=O)[N-]C(=O)NC2=O)c1O	ZINC000003122199	169857973	/nfs/dbraw/zinc/85/79/73/169857973.db2.gz	RNCDLEWKBITJNY-UHFFFAOYSA-N	-1	0	277.236	-0.663	50	10		CBCARM
NC(=O)c1nc[n-]c1N=NSC[C@@H]([NH3+])C(=O)[O-]	ZINC000005605513	170118893	/nfs/dbraw/zinc/11/88/93/170118893.db2.gz	OZJYOELRWINQGB-HNQHWHHVSA-N	-1	0	258.263	-0.348	50	10		CBCARM
CSc1ncc(C=C2C(=O)[N-]C(=O)NC2=O)cn1	ZINC000002852152	278180588	/nfs/dbraw/zinc/18/05/88/278180588.db2.gz	JGWRIAMAJIVZBY-UHFFFAOYSA-N	-1	0	264.266	-0.052	50	10		CBCARM
O=C([O-])Cc1nonc1N[N+](=O)c1nonc1CC(=O)[O-]	ZINC000225408446	352248416	/nfs/dbraw/zinc/24/84/16/352248416.db2.gz	JCFOSINMUDJLNT-UHFFFAOYSA-O	-1	0	299.179	-0.476	50	10		CBCARM
CN(C)c1ncc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cn1	ZINC000016225303	655996349	/nfs/dbraw/zinc/99/63/49/655996349.db2.gz	BOLQMFQQILAUAR-YWEYNIOJSA-N	-1	0	275.268	-0.366	50	10		CBCARM
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000005853782	170147506	/nfs/dbraw/zinc/14/75/06/170147506.db2.gz	YPULTFJGCRVCPG-DSYKOEDSSA-N	-1	0	281.228	-0.104	50	10		CBCARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNn1cnnc1	ZINC000110283820	419481357	/nfs/dbraw/zinc/48/13/57/419481357.db2.gz	XVQUAXFSIPUOPS-UXBLZVDNSA-N	-1	0	298.262	-0.012	50	10		CBCARM
O=C1[N-]C(=O)C(=Cc2ccc(OCCO)cc2)C(=O)N1	ZINC000006221425	170183515	/nfs/dbraw/zinc/18/35/15/170183515.db2.gz	XBEHBIMVANQXRN-UHFFFAOYSA-N	-1	0	276.248	-0.193	50	10		CBCARM
Cc1nn(C)c(C)c1NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000006550764	170212189	/nfs/dbraw/zinc/21/21/89/170212189.db2.gz	JKUKNNXVTNXVGG-UHFFFAOYSA-N	-1	0	263.257	-0.301	50	10		CBCARM
CNC(=O)c1nc[n-]c1/N=N/SC[C@H]([NH3+])C(=O)[O-]	ZINC000003766711	351314701	/nfs/dbraw/zinc/31/47/01/351314701.db2.gz	GVBKNFBGDSCZLE-CJIUCSANSA-N	-1	0	272.290	-0.087	50	10		CBCARM
Cc1cc(C)nc(NC=C2C(=O)[N-]C(=O)NC2=O)n1	ZINC000011666637	351330609	/nfs/dbraw/zinc/33/06/09/351330609.db2.gz	ORTPMSWCOBRQPU-UHFFFAOYSA-N	-1	0	261.241	-0.245	50	10		CBCARM
CN1C(=O)C(=CNCCCC(=O)[O-])C(=O)N(C)C1=O	ZINC000019597157	351350486	/nfs/dbraw/zinc/35/04/86/351350486.db2.gz	SLWHPPHDBSOVEP-UHFFFAOYSA-N	-1	0	269.257	-0.625	50	10		CBCARM
CC(C)(C)N1C(=O)[N-]C(=O)C(=CNCCO)C1=O	ZINC000101032649	351781566	/nfs/dbraw/zinc/78/15/66/351781566.db2.gz	JZJSVSKQACJACJ-SREVYHEPSA-N	-1	0	255.274	-0.671	50	10		CBCARM
CN(C)N=Nc1nc2c([n-]1)c(=O)n(C)c(=O)n2C	ZINC000100012150	372778243	/nfs/dbraw/zinc/77/82/43/372778243.db2.gz	XSMQMOYXSNWSHW-OUKQBFOZSA-N	-1	0	251.250	-0.479	50	10		CBCARM
CN1C(=O)[N-]C(=O)C(=CNN2CCOCC2)C1=O	ZINC000006856760	276879733	/nfs/dbraw/zinc/87/97/33/276879733.db2.gz	SYZOHWWMFPBSDA-SREVYHEPSA-N	-1	0	254.246	-0.744	50	10		CBCARM
CC(C)(C)N1C(=O)[N-]C(=O)C(=CNCCO)C1=O	ZINC000005669484	170125990	/nfs/dbraw/zinc/12/59/90/170125990.db2.gz	JZJSVSKQACJACJ-VOTSOKGWSA-N	-1	0	255.274	-0.671	50	10		CBCARM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000005853778	302320742	/nfs/dbraw/zinc/32/07/42/302320742.db2.gz	YPULTFJGCRVCPG-LYFYHCNISA-N	-1	0	281.228	-0.104	50	10		CBCARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCCO	ZINC000002832183	351311636	/nfs/dbraw/zinc/31/16/36/351311636.db2.gz	BGVOZNWSPULNTC-NTMALXAHSA-N	-1	0	275.264	-0.265	50	10		CBCARM
O=C1[N-]C(=O)C(=Cc2ccccc2OCCO)C(=O)N1	ZINC000002910156	351311761	/nfs/dbraw/zinc/31/17/61/351311761.db2.gz	BAPCEDJKJWJUNA-UHFFFAOYSA-N	-1	0	276.248	-0.193	50	10		CBCARM
O=C1[N-]C(=O)C(=CNCCc2ccccn2)C(=O)N1	ZINC000022023124	351355006	/nfs/dbraw/zinc/35/50/06/351355006.db2.gz	GSFIZISVHXOXOZ-UHFFFAOYSA-N	-1	0	260.253	-0.536	50	10		CBCARM
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017222615	372754813	/nfs/dbraw/zinc/75/48/13/372754813.db2.gz	YPULTFJGCRVCPG-ACZMJKKPSA-N	-1	0	281.228	-0.104	50	10		CBCARM
NC(=O)c1nc[n-]c1N=NSC[C@H]([NH3+])C(=O)[O-]	ZINC000005605512	170119019	/nfs/dbraw/zinc/11/90/19/170119019.db2.gz	OZJYOELRWINQGB-GQCOOFHSSA-N	-1	0	258.263	-0.348	50	10		CBCARM
O=C1[N-]C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)N1	ZINC000003153230	351311773	/nfs/dbraw/zinc/31/17/73/351311773.db2.gz	YAPYFQRBBAYRAY-UHFFFAOYSA-N	-1	0	289.247	-0.245	50	10		CBCARM
O=C([O-])Cc1nonc1[N+](=O)N=c1[nH]onc1CC(=O)[O-]	ZINC000004087609	351316351	/nfs/dbraw/zinc/31/63/51/351316351.db2.gz	KRVFREAIMKBNLL-NTEUORMPSA-N	-1	0	298.171	-0.368	50	10		CBCARM
O=C1[N-]C(=O)C(=CNCCCn2ccnc2)C(=O)N1	ZINC000006447027	170202145	/nfs/dbraw/zinc/20/21/45/170202145.db2.gz	HOZKMTQXGBGNSX-UHFFFAOYSA-N	-1	0	263.257	-0.887	50	10		CBCARM
CNC(=O)c1nc[n-]c1/N=N/SC[C@@H]([NH3+])C(=O)[O-]	ZINC000016949352	351344928	/nfs/dbraw/zinc/34/49/28/351344928.db2.gz	GVBKNFBGDSCZLE-GVPQNZMTSA-N	-1	0	272.290	-0.087	50	10		CBCARM
CC(C)(C)N1C(=O)[N-]C(=O)C(=CNC(C)(CO)CO)C1=O	ZINC000005624960	170121548	/nfs/dbraw/zinc/12/15/48/170121548.db2.gz	ZCSZPFPMZCDSJX-YVMONPNESA-N	-1	0	299.327	-0.920	50	10		CBCARM