smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)C[N@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1Cl	ZINC000012247521	518599824	/nfs/dbraw/zinc/59/98/24/518599824.db2.gz	GQJHACRSQUVAHQ-UHFFFAOYSA-N	1	1	457.983	5.387	10	30		JKEEMO
C[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CCN(CCCNC(=O)C=Cc2cccc(C(F)(F)F)c2)CC1	ZINC000034145478	563112259	/nfs/dbraw/zinc/11/22/59/563112259.db2.gz	BRZHXABSYVVAHO-KMBCGOSBSA-N	1	1	465.604	6.040	10	30		JKEEMO
COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1	ZINC000027723903	563050361	/nfs/dbraw/zinc/05/03/61/563050361.db2.gz	HQDXNTRZJRNPLD-HSZRJFAPSA-N	1	1	457.614	5.608	10	30		JKEEMO
C=CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346708	569770566	/nfs/dbraw/zinc/77/05/66/569770566.db2.gz	TWISJSZYNBNHRE-HSZRJFAPSA-N	1	1	471.548	5.025	10	30		JKEEMO
C=CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C	ZINC000036346707	569770668	/nfs/dbraw/zinc/77/06/68/569770668.db2.gz	TWISJSZYNBNHRE-QHCPKHFHSA-N	1	1	471.548	5.025	10	30		JKEEMO
Cc1ccccc1[C@@](C#N)(CCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(C)C	ZINC000038802226	569807894	/nfs/dbraw/zinc/80/78/94/569807894.db2.gz	VIYDOKCTHNBKSO-JGCGQSQUSA-N	1	1	465.685	6.600	10	30		JKEEMO
Cc1ccccc1[C@](C#N)(CCCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(C)C	ZINC000038802225	569807917	/nfs/dbraw/zinc/80/79/17/569807917.db2.gz	VIYDOKCTHNBKSO-YTTGMZPUSA-N	1	1	465.685	6.600	10	30		JKEEMO
C=CCOc1ccccc1C[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1	ZINC000011910325	519069543	/nfs/dbraw/zinc/06/95/43/519069543.db2.gz	SRYPDDUBTCJZBL-OFNKIYASSA-N	1	1	458.524	5.283	10	30		JKEEMO
C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1	ZINC000035921352	563121223	/nfs/dbraw/zinc/12/12/23/563121223.db2.gz	GTOMRUVXHAYDFH-DWXRJYCRSA-N	1	1	461.396	6.361	10	30	in-man	JKEEMO
C[C@H](c1ccc(C#N)cc1)[N@H+]1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1	ZINC000035921352	563121224	/nfs/dbraw/zinc/12/12/24/563121224.db2.gz	GTOMRUVXHAYDFH-DWXRJYCRSA-N	1	1	461.396	6.361	10	30	in-man	JKEEMO
COc1ccc(N=C(Nc2ccc(OCCC[NH+](C(C)C)C(C)C)cc2)c2ccccc2)cc1	ZINC000001853244	562923444	/nfs/dbraw/zinc/92/34/44/562923444.db2.gz	OYXUGQWYGGBANC-UHFFFAOYSA-N	1	1	459.634	6.773	10	30		JKEEMO
CCN(CC)c1ccc(C=CC(=O)NCCN2CCC([N@@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1	ZINC000033248033	520881530	/nfs/dbraw/zinc/88/15/30/520881530.db2.gz	GBKLQKWGEDATFZ-IHZWRWDGSA-N	1	1	454.703	5.477	10	30		JKEEMO
COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[N@@H+](C)CCc2ccc(OC)c(OC)c2)c1	ZINC000027723910	563050364	/nfs/dbraw/zinc/05/03/64/563050364.db2.gz	HQDXNTRZJRNPLD-QHCPKHFHSA-N	1	1	457.614	5.608	10	30		JKEEMO
C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2c(cc(OC)c(OC)c2OC)[nH+]c1N(C)C	ZINC000012212272	518692948	/nfs/dbraw/zinc/69/29/48/518692948.db2.gz	XPPMKQPBDIIMIR-UHFFFAOYSA-N	1	1	495.595	5.003	10	30		JKEEMO
CN(C(=O)c1ccnc2ccccc21)C1CCC(CC[N@H+]2CCc3cc(C#N)ccc3C2)CC1	ZINC000044136493	523954164	/nfs/dbraw/zinc/95/41/64/523954164.db2.gz	FNDGBSHQRNWYHO-UHFFFAOYSA-N	1	1	452.602	5.186	10	30	in-vitro	JKEEMO
N=C(ONC(=[NH2+])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103534656	569835895	/nfs/dbraw/zinc/83/58/95/569835895.db2.gz	PZNFGRVUCIGGHF-UHFFFAOYSA-N	1	1	481.212	5.040	10	30		JKEEMO