smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1ccc(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N=C(O)NCc2ccccc2)cc1	ZINC000043080540	563167099	/nfs/dbraw/zinc/16/70/99/563167099.db2.gz	ZOAIWLIRJWOCGH-UHFFFAOYSA-N	0	2	460.515	3.292	1	30		JGEFLN
CC1=C(CSC[C@@H](C)C(=O)C[N@@H+]2CCC[C@H]2C(=O)[O-])C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	ZINC000027106782	563040327	/nfs/dbraw/zinc/04/03/27/563040327.db2.gz	PJMIJTXJEZJUBC-YIEPVFBUSA-N	0	2	459.608	3.161	1	30		JGEFLN
CC1=C(CSC[C@@H](C)C(=O)C[N@H+]2CCC[C@H]2C(=O)[O-])C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	ZINC000027106782	563040328	/nfs/dbraw/zinc/04/03/28/563040328.db2.gz	PJMIJTXJEZJUBC-YIEPVFBUSA-N	0	2	459.608	3.161	1	30		JGEFLN
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)C)C(=O)CO	ZINC000040428693	563143123	/nfs/dbraw/zinc/14/31/23/563143123.db2.gz	DCCHLITVAJOHLW-WDTKEXHNSA-N	0	2	491.600	3.428	1	30		JGEFLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N=NC(C)c4ccccn4)CC3)cc21	ZINC000040764105	563148135	/nfs/dbraw/zinc/14/81/35/563148135.db2.gz	FBYKEBKFHOKJRV-DICXZTSXSA-N	0	2	496.568	3.086	1	30		JGEFLN
N#CC1(OC(=O)Cc2ccccc2)CCN(C(O)=NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013553921	562973496	/nfs/dbraw/zinc/97/34/96/562973496.db2.gz	XACJCUXCVSVDBT-UHFFFAOYSA-N	0	2	461.927	3.087	1	30		JGEFLN
CC(C)(C)C(=O)OCOC(=O)N=C(NCc1ccccc1)NC(=O)OCOC(=O)C(C)(C)C	ZINC000026153493	563022540	/nfs/dbraw/zinc/02/25/40/563022540.db2.gz	MVNKPEGJEZCHNB-UHFFFAOYSA-N	0	2	465.503	3.089	1	30		JGEFLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N=NCc4ccccc4)CC3)cc21	ZINC000040564846	563145381	/nfs/dbraw/zinc/14/53/81/563145381.db2.gz	YJWPJFIHMVHJDA-WGARJPEWSA-N	0	2	481.553	3.301	1	30		JGEFLN
COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000004019477	562931880	/nfs/dbraw/zinc/93/18/80/562931880.db2.gz	STVVMQJSKLQUPQ-RXVVDRJESA-N	0	2	459.531	3.363	1	30		JGEFLN
CC[C@@H](C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000040428728	563143191	/nfs/dbraw/zinc/14/31/91/563143191.db2.gz	SWXCTQZUPWVXAU-HTJLIYAHSA-N	0	2	491.600	3.428	1	30		JGEFLN
CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1	ZINC000040428788	563143193	/nfs/dbraw/zinc/14/31/93/563143193.db2.gz	NOSLURAXCPEKTG-UHFFFAOYSA-N	0	2	470.570	3.054	1	30		JGEFLN
O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1ccc(O)c(Br)c1)=N\O	ZINC000015268940	563011467	/nfs/dbraw/zinc/01/14/67/563011467.db2.gz	XEBJFQMMTPIWKF-STZFKDTASA-N	0	2	472.133	3.354	1	30		JGEFLN
CC1=NN(c2ccc(C)cc2C)C(=O)C1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000008686509	562952781	/nfs/dbraw/zinc/95/27/81/562952781.db2.gz	AFYULNLQVONRKM-BUVRLJJBSA-N	0	2	454.552	3.275	1	30		JGEFLN
CC(C)CCn1c(Cn2c3ccccc3n(CC(=O)[N-]S(C)(=O)=O)c2=O)[nH+]c2ccccc21	ZINC000028569972	563070571	/nfs/dbraw/zinc/07/05/71/563070571.db2.gz	JEVLACRSBVBHHC-UHFFFAOYSA-N	0	2	469.567	3.163	1	30		JGEFLN
CCOC(=O)Cc1csc(N=NCc2cc(Br)c(O)c(Br)c2)n1	ZINC000004617299	562933534	/nfs/dbraw/zinc/93/35/34/562933534.db2.gz	HPFDODIOZRTJML-UBKPWBPPSA-N	0	2	463.151	3.347	1	30		JGEFLN
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH+]c[nH]2)Cc2ccc(C#N)cc2)c1)C(=O)[O-]	ZINC000026144682	563022241	/nfs/dbraw/zinc/02/22/41/563022241.db2.gz	PMOBHNORZCLDTE-QHCPKHFHSA-N	0	2	477.590	3.420	1	30		JGEFLN
CCOC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388111	569795709	/nfs/dbraw/zinc/79/57/09/569795709.db2.gz	PYWKBQPXEZYRDD-GBIKHYSHSA-N	0	2	482.299	3.377	2	30		JGEFLN
CC[C@H](C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000040428729	563143172	/nfs/dbraw/zinc/14/31/72/563143172.db2.gz	SWXCTQZUPWVXAU-VOWZBGCISA-N	0	2	491.600	3.428	1	30		JGEFLN
COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccccc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1	ZINC000004019478	562931889	/nfs/dbraw/zinc/93/18/89/562931889.db2.gz	STVVMQJSKLQUPQ-GHTZIAJQSA-N	0	2	459.531	3.363	1	30		JGEFLN
C[NH+](C)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708645	563075813	/nfs/dbraw/zinc/07/58/13/563075813.db2.gz	PKJWFWLWSIHDIR-YTWDJBGZSA-N	0	2	493.539	3.282	1	30		JGEFLN
CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)C1=NNc1ccc(Cl)cc1	ZINC000045258568	563182967	/nfs/dbraw/zinc/18/29/67/563182967.db2.gz	CKSHKWTUSNVIOU-NJNXFGOHSA-N	0	2	452.854	3.346	1	30		JGEFLN
C[NH+](C)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OCc1ccccc1	ZINC000028708643	563075875	/nfs/dbraw/zinc/07/58/75/563075875.db2.gz	PKJWFWLWSIHDIR-PJZBTWFMSA-N	0	2	493.539	3.282	1	30		JGEFLN
COc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C(O)NC4CCCCC4)cc3)n2)cc1	ZINC000042965068	563163820	/nfs/dbraw/zinc/16/38/20/563163820.db2.gz	JWQQLJQYNOMZPK-UHFFFAOYSA-N	0	2	482.562	3.433	1	30		JGEFLN
CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)C1=NNc1ccc(Br)cc1	ZINC000045302239	563186176	/nfs/dbraw/zinc/18/61/76/563186176.db2.gz	YNNWRRIHVGNVFH-NJNXFGOHSA-N	0	2	497.305	3.456	1	30		JGEFLN
CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2Br)c1O	ZINC000028603987	563071423	/nfs/dbraw/zinc/07/14/23/563071423.db2.gz	XPVZCYDESBRJFA-UHFFFAOYSA-N	0	2	472.752	3.419	1	30		JGEFLN
CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388115	569795680	/nfs/dbraw/zinc/79/56/80/569795680.db2.gz	PYWKBQPXEZYRDD-GIPNMCIBSA-N	0	2	482.299	3.377	2	30		JGEFLN
O=c1ccc(-c2ccccc2)nn1-c1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1	ZINC000043072546	563166417	/nfs/dbraw/zinc/16/64/17/563166417.db2.gz	SMEMAASUBARVAG-UHFFFAOYSA-N	0	2	452.536	3.425	1	30		JGEFLN
Cc1cc(O)c2c(=O)c(C=NCCCN=Cc3c(O)cc4oc(C)cc(O)c-4c3=O)c(O)cc-2o1	ZINC000049066553	563200664	/nfs/dbraw/zinc/20/06/64/563200664.db2.gz	ITXKYPBYQWDVRN-XCHCQHLDSA-N	0	2	478.457	3.267	1	30		JGEFLN