smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1	ZINC000026376340	563026128	/nfs/dbraw/zinc/02/61/28/563026128.db2.gz	RFDXCZYPRNQLNK-LXBPNPSJSA-N	0	3	453.491	2.684	1	5		JFBFHN
CN(C)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@H](NC(=O)CN(C)C)C(C)(C)O2	ZINC000028705835	563075446	/nfs/dbraw/zinc/07/54/46/563075446.db2.gz	CAMKRPOVSRARKW-NRFANRHFSA-N	0	3	466.582	2.680	1	5		JFBFHN
COc1cc2c3cnc4cc5c(cc4c3n(CCNCCN(C)C)c(=O)c2cc1OC)OCO5	ZINC000043072613	563166448	/nfs/dbraw/zinc/16/64/48/563166448.db2.gz	STRBMZGNUKWSIY-UHFFFAOYSA-N	0	3	464.522	2.600	1	5		JFBFHN
COc1ccc2c(c1)n(CC[NH2+]CCO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O	ZINC000013535083	562972610	/nfs/dbraw/zinc/97/26/10/562972610.db2.gz	SZJYMJNAWBOTEU-UHFFFAOYSA-N	0	3	456.502	2.914	1	5		JFBFHN
Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OS(C)(=O)=O)ccc1n2C	ZINC000026280124	563025373	/nfs/dbraw/zinc/02/53/73/563025373.db2.gz	OMUCLZBHHOYGAI-UHFFFAOYSA-N	0	3	454.552	2.818	1	5		JFBFHN
CN(C)CCNc1cc2c(c3oc4ccccc4c(=O)c13)C[C@@H](NC(=O)CN(C)C)C(C)(C)O2	ZINC000028705838	563075421	/nfs/dbraw/zinc/07/54/21/563075421.db2.gz	CAMKRPOVSRARKW-OAQYLSRUSA-N	0	3	466.582	2.680	1	5		JFBFHN
N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc1	ZINC000040914956	563155372	/nfs/dbraw/zinc/15/53/72/563155372.db2.gz	VYNLPHMJZMNVQA-OFNKIYASSA-N	0	3	491.504	2.530	1	5		JFBFHN
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937563	563012471	/nfs/dbraw/zinc/01/24/71/563012471.db2.gz	OETNXDWERJCCEE-NRFANRHFSA-N	0	3	499.568	2.856	3	5		JFBFHN
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCCN3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937564	563012462	/nfs/dbraw/zinc/01/24/62/563012462.db2.gz	OETNXDWERJCCEE-OAQYLSRUSA-N	0	3	499.568	2.856	3	5		JFBFHN
COc1ccc(CC[N@H+](C)CCOc2ccc([N-]S(C)(=O)=O)cc2[N+](=O)[O-])cc1OC	ZINC000027997673	563054233	/nfs/dbraw/zinc/05/42/33/563054233.db2.gz	MNWMJUIHZUURJS-UHFFFAOYSA-N	0	3	453.517	2.537	1	5		JFBFHN
COc1ccc(CC[N@@H+](C)CCOc2ccc([N-]S(C)(=O)=O)cc2[N+](=O)[O-])cc1OC	ZINC000027997673	563054234	/nfs/dbraw/zinc/05/42/34/563054234.db2.gz	MNWMJUIHZUURJS-UHFFFAOYSA-N	0	3	453.517	2.537	1	5		JFBFHN
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1C[NH3+])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000028762404	563078260	/nfs/dbraw/zinc/07/82/60/563078260.db2.gz	VZZWBSBFWPWIRR-SFSUPHRBSA-N	0	3	482.496	2.573	1	5		JFBFHN
CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	ZINC000045195032	563177290	/nfs/dbraw/zinc/17/72/90/563177290.db2.gz	LCUDBYGXQTWRIX-GOSISDBHSA-N	0	3	481.513	2.533	1	5		JFBFHN
O=C(CN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CN4CCCC4)c3nc21	ZINC000045287904	563184290	/nfs/dbraw/zinc/18/42/90/563184290.db2.gz	UUQFCHHYVHUVEC-UHFFFAOYSA-N	0	3	459.594	2.812	1	5		JFBFHN
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1	ZINC000026376345	563026115	/nfs/dbraw/zinc/02/61/15/563026115.db2.gz	RFDXCZYPRNQLNK-BXRDHMEBSA-N	0	3	453.491	2.684	1	5		JFBFHN
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1	ZINC000026376342	563026121	/nfs/dbraw/zinc/02/61/21/563026121.db2.gz	RFDXCZYPRNQLNK-SXILDFHYSA-N	0	3	453.491	2.684	1	5		JFBFHN
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc([O-])c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1	ZINC000026376344	563026159	/nfs/dbraw/zinc/02/61/59/563026159.db2.gz	RFDXCZYPRNQLNK-AVXVNLQNSA-N	0	3	453.491	2.684	1	5		JFBFHN
CCN(CC)CCn1c2cc(N3CCN(C)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21	ZINC000026275493	563025266	/nfs/dbraw/zinc/02/52/66/563025266.db2.gz	OZDDFXHJMYRVEK-UHFFFAOYSA-N	0	3	467.614	2.848	1	5		JFBFHN
CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	ZINC000045195035	563177345	/nfs/dbraw/zinc/17/73/45/563177345.db2.gz	LCUDBYGXQTWRIX-SFHVURJKSA-N	0	3	481.513	2.533	1	5		JFBFHN