smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=O)cc(C[N@H+](C)CC(=O)[O-])c1O	ZINC000039193028	388850771	/nfs/dbraw/zinc/85/07/71/388850771.db2.gz	QQAGJDIVMQHQKW-UHFFFAOYSA-N	0	2	253.254	0.730	40	10		CCCBLN
COc1cc(C=O)cc(C[N@@H+](C)CC(=O)[O-])c1O	ZINC000039193028	388850775	/nfs/dbraw/zinc/85/07/75/388850775.db2.gz	QQAGJDIVMQHQKW-UHFFFAOYSA-N	0	2	253.254	0.730	40	10		CCCBLN
Cc1ccc(N2C(=O)NC(=O)C(=CNO)C2=O)c(C)c1	ZINC000100958862	349660856	/nfs/dbraw/zinc/66/08/56/349660856.db2.gz	IDBNTBUPLQBQTC-TWGQIWQCSA-N	0	2	275.264	0.749	40	10		CCCBLN
Nc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O	ZINC000222552707	389141984	/nfs/dbraw/zinc/14/19/84/389141984.db2.gz	NVNYVBRTJFCMHE-SSDOTTSWSA-N	0	2	259.187	0.411	40	10		CCCBLN
CNC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	ZINC000408536687	289789404	/nfs/dbraw/zinc/78/94/04/289789404.db2.gz	XHMDEFAFZPUSLF-YFHOEESVSA-N	0	2	275.264	0.381	40	10		CCCBLN
Cn1c2[nH]c(N=NN3CCCCC3)nc2c(=O)n(C)c1=O	ZINC000001691234	347960613	/nfs/dbraw/zinc/96/06/13/347960613.db2.gz	RQGWQNHUKBEGFE-FOCLMDBBSA-N	0	2	291.315	0.445	40	10		CCCBLN
NC(=O)c1ccc(N=Nc2c(N)[nH]c(N)nc2=O)cc1	ZINC000016889831	348051056	/nfs/dbraw/zinc/05/10/56/348051056.db2.gz	OAZGWSJCTZHRHI-ISLYRVAYSA-N	0	2	273.256	0.449	40	10		CCCBLN
Nc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O	ZINC000222552769	303481617	/nfs/dbraw/zinc/48/16/17/303481617.db2.gz	NVNYVBRTJFCMHE-ZETCQYMHSA-N	0	2	259.187	0.411	40	10		CCCBLN
Cc1nc2ccccc2n1C=C1C(=O)NC(=O)NC1=O	ZINC000005337945	348001099	/nfs/dbraw/zinc/00/10/99/348001099.db2.gz	NJWCLKGPRFYGOM-UHFFFAOYSA-N	0	2	270.248	0.552	40	10		CCCBLN
Cc1cccc2c(=O)c(C=C3C(=O)NNC3=O)c(O)[nH]c12	ZINC000000036940	347936377	/nfs/dbraw/zinc/93/63/77/347936377.db2.gz	FIQRFTFPZKCNNN-UHFFFAOYSA-N	0	2	285.259	0.087	40	10		CCCBLN
Cc1cccc2c(O)c(C=C3C(=O)NNC3=O)c(=O)[nH]c12	ZINC000000036940	347936383	/nfs/dbraw/zinc/93/63/83/347936383.db2.gz	FIQRFTFPZKCNNN-UHFFFAOYSA-N	0	2	285.259	0.087	40	10		CCCBLN
Cc1ccc(NNC=C2C(=O)NC(=O)NC2=O)cc1	ZINC000003025859	347976701	/nfs/dbraw/zinc/97/67/01/347976701.db2.gz	WTTKSHXOGNHQPF-UHFFFAOYSA-N	0	2	260.253	0.161	40	10		CCCBLN
C[C@@]1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1	ZINC000031160035	289214640	/nfs/dbraw/zinc/21/46/40/289214640.db2.gz	LJBQMFMENPSWTI-ZDUSSCGKSA-N	0	2	264.233	0.985	40	10	biogenic,in-vitro	CCCBLN
CNC=C1C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	ZINC000019597180	348065873	/nfs/dbraw/zinc/06/58/73/348065873.db2.gz	AYJBDJJXOCSZHL-YFHOEESVSA-N	0	2	273.292	0.990	40	10		CCCBLN
CNC=C1C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	ZINC000408533494	358110971	/nfs/dbraw/zinc/11/09/71/358110971.db2.gz	SPKNWCAHQNKBKF-JXMROGBWSA-N	0	2	273.292	0.990	40	10		CCCBLN
C[C@]1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1	ZINC000031160039	280171668	/nfs/dbraw/zinc/17/16/68/280171668.db2.gz	LJBQMFMENPSWTI-CYBMUJFWSA-N	0	2	264.233	0.985	40	10	biogenic,in-vitro	CCCBLN
COc1ccccc1N1C(=O)NC(=O)C(=CN(C)C)C1=O	ZINC000408526262	389375285	/nfs/dbraw/zinc/37/52/85/389375285.db2.gz	ANBQCOWJXYDJFF-CMDGGOBGSA-N	0	2	289.291	0.724	40	10		CCCBLN
Cn1c2[nH]c(N=NN3CCCCC3)nc2c(=O)n(C)c1=O	ZINC000102913777	349686231	/nfs/dbraw/zinc/68/62/31/349686231.db2.gz	RQGWQNHUKBEGFE-NXVVXOECSA-N	0	2	291.315	0.445	40	10		CCCBLN
NC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O	ZINC000408535456	303219481	/nfs/dbraw/zinc/21/94/81/303219481.db2.gz	STLQODDAXOQIOK-AATRIKPKSA-N	0	2	265.656	0.765	40	10		CCCBLN
CCc1ccccc1N1C(=O)NC(=O)C(=CN)C1=O	ZINC000408534273	389374913	/nfs/dbraw/zinc/37/49/13/389374913.db2.gz	QAXLZSLRSSQABV-VQHVLOKHSA-N	0	2	259.265	0.674	40	10		CCCBLN
CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	ZINC000008301986	348012258	/nfs/dbraw/zinc/01/22/58/348012258.db2.gz	SDCLNXLOEDQNGD-YFHOEESVSA-N	0	2	273.292	0.990	40	10		CCCBLN
Nc1nc2[nH]c(N=NSCCO)nc2c(=O)[nH]1	ZINC000104373445	349715507	/nfs/dbraw/zinc/71/55/07/349715507.db2.gz	BDJOZVYRTVFGBS-YPKPFQOOSA-N	0	2	255.263	0.365	40	10		CCCBLN
CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	ZINC000100958864	289789462	/nfs/dbraw/zinc/78/94/62/289789462.db2.gz	SDCLNXLOEDQNGD-JXMROGBWSA-N	0	2	273.292	0.990	40	10		CCCBLN
NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000019848300	303219402	/nfs/dbraw/zinc/21/94/02/303219402.db2.gz	FCULNWQJUUMJFY-YVMONPNESA-N	0	2	265.656	0.765	40	10		CCCBLN
CC[NH+]1CCN(/C=C2\SC(NC(C)=O)=NC2=O)CC1	ZINC000618255050	365960332	/nfs/dbraw/zinc/96/03/32/365960332.db2.gz	OENCVWSZUZJEPV-NTMALXAHSA-N	0	2	282.369	0.231	40	10		CCCBLN
O=C(CN1CCOCC1)NCc1cc([N+](=O)[O-])ccc1O	ZINC000005003963	170053586	/nfs/dbraw/zinc/05/35/86/170053586.db2.gz	ZHFMFSLUSGNTGW-UHFFFAOYSA-N	0	2	295.295	0.249	40	10		CCCBLN