smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc2ccc3ccc(S(=O)(=O)Nc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3c2c(=O)[nH]1	ZINC000002014077	561680518	/nfs/dbraw/zinc/68/05/18/561680518.db2.gz	SVDMCNNCRPTKSP-FQEVSTJZSA-N	-2	0	538.538	2.233	1	5		KEBFRL
CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1	ZINC000026825588	561821850	/nfs/dbraw/zinc/82/18/50/561821850.db2.gz	XODXQIXRGUGXOD-IBGZPJMESA-N	-2	0	511.491	2.214	1	5		KEBFRL
Nc1nc2ccc3cc(S(=O)(=O)[N-]c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)c(Br)cc3c2c(=O)[nH]1	ZINC000027096198	561837946	/nfs/dbraw/zinc/83/79/46/561837946.db2.gz	RPAOGNAEBITRNO-KRWDZBQOSA-N	-3	0	618.422	2.270	1	5		KEBFRL
Cc1nc2ccc3c(cccc3S(=O)(=O)[N-]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1	ZINC000027101958	561838960	/nfs/dbraw/zinc/83/89/60/561838960.db2.gz	DRCAJGUBGOLYTB-IBGZPJMESA-N	-3	0	538.538	2.233	1	5		KEBFRL
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)c1	ZINC000029487768	562028708	/nfs/dbraw/zinc/02/87/08/562028708.db2.gz	RTBPRRSADWSXAD-UHFFFAOYSA-N	-2	0	548.555	2.381	1	5		KEBFRL
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000029489738	562029174	/nfs/dbraw/zinc/02/91/74/562029174.db2.gz	JGJZJJQMNAKKDG-UHFFFAOYSA-N	-2	0	548.555	2.381	1	5		KEBFRL
CCc1cc(C[C@H](NC(C)=O)C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000049614992	562666610	/nfs/dbraw/zinc/66/66/10/562666610.db2.gz	CIKIDHDRRIHRNH-RPBOFIJWSA-N	-2	0	647.641	2.125	1	5		KEBFRL
CCc1cc(C[C@@H](NC(C)=O)C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000049614994	562666644	/nfs/dbraw/zinc/66/66/44/562666644.db2.gz	CIKIDHDRRIHRNH-JWQCQUIFSA-N	-2	0	647.641	2.125	1	5		KEBFRL
Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)[O-])c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1[O-]	ZINC000049780405	562681728	/nfs/dbraw/zinc/68/17/28/562681728.db2.gz	DFNZCULYAYFVQZ-ZEQRLZLVSA-N	-2	0	670.075	2.247	1	5		KEBFRL
Nc1nc(=O)c(CCCN(Cc2ccc(N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053084550	562696212	/nfs/dbraw/zinc/69/62/12/562696212.db2.gz	ZVUINDMVCSKLDD-INIZCTEOSA-N	-2	0	602.536	2.259	1	5		KEBFRL
Nc1nc(=O)c(CCCN(Cc2ccc(N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053084554	562696198	/nfs/dbraw/zinc/69/61/98/562696198.db2.gz	ZVUINDMVCSKLDD-MRXNPFEDSA-N	-2	0	602.536	2.259	1	5		KEBFRL
Nc1nc(=O)c(CCN(Cc2ccc(N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c2cc(F)cc(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053084708	562696175	/nfs/dbraw/zinc/69/61/75/562696175.db2.gz	YDDIJPAMHSCZLA-KRWDZBQOSA-N	-2	0	561.502	2.100	1	5		KEBFRL
Nc1nc(=O)c(CCN(Cc2ccc(N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c2cc(F)cc(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053084711	562696178	/nfs/dbraw/zinc/69/61/78/562696178.db2.gz	YDDIJPAMHSCZLA-QGZVFWFLSA-N	-2	0	561.502	2.100	1	5		KEBFRL
Nc1nc(=O)c(CCCN(Cc2ccc(N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c2cc(F)cc(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053093618	562696244	/nfs/dbraw/zinc/69/62/44/562696244.db2.gz	FFEXMDINYPKTPQ-SFHVURJKSA-N	-2	0	575.529	2.490	1	5		KEBFRL
Nc1nc(=O)c(CCCN(Cc2ccc(N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c2cc(F)cc(F)c2[N+](=O)[O-])c(N)[nH]1	ZINC000053093619	562696262	/nfs/dbraw/zinc/69/62/62/562696262.db2.gz	FFEXMDINYPKTPQ-GOSISDBHSA-N	-2	0	575.529	2.490	1	5		KEBFRL
Nc1nc(=O)c(CCN(Cc2ccc(N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c2ccc([N+](=O)[O-])c(F)c2F)c(N)[nH]1	ZINC000053093620	562696241	/nfs/dbraw/zinc/69/62/41/562696241.db2.gz	NBPBWGXYOFEOIN-HNNXBMFYSA-N	-2	0	561.502	2.100	1	5		KEBFRL
Nc1nc(=O)c(CCN(Cc2ccc(N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c2ccc([N+](=O)[O-])c(F)c2F)c(N)[nH]1	ZINC000053093621	562696250	/nfs/dbraw/zinc/69/62/50/562696250.db2.gz	NBPBWGXYOFEOIN-OAHLLOKOSA-N	-2	0	561.502	2.100	1	5		KEBFRL
O=C([O-])c1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)ccc1[N+](=O)[O-]	ZINC000066100562	562711252	/nfs/dbraw/zinc/71/12/52/562711252.db2.gz	PFVWVVUSAORMBB-VQIMIIECSA-N	-2	0	535.581	2.428	1	5		KEBFRL
CCOC(=O)c1c([O-])c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(=O)[nH]c(N3CCOCC3)c(C(=O)OCC)c2[O-])c(=O)[nH]c1N1CCOCC1	ZINC000082185385	562742306	/nfs/dbraw/zinc/74/23/06/562742306.db2.gz	AUDYBDDPCIEKOO-UHFFFAOYSA-N	-2	0	704.089	2.243	1	5		KEBFRL
[NH3+][C@@H](CCC(=O)N[C@H](CSCc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000084386225	562742911	/nfs/dbraw/zinc/74/29/11/562742911.db2.gz	LDNATPWUBRLWGH-XZOQPEGZSA-N	-3	0	651.650	2.080	1	5		KEBFRL
O=c1c2cccc([O-])c2c(=O)c2c1c1c(=O)c3c([O-])cccc3c(=O)c1c1c(=O)c3c([O-])cccc3c(=O)c21	ZINC000085974153	571792887	/nfs/dbraw/zinc/79/28/87/571792887.db2.gz	DNGCQXLPUZWYNB-UHFFFAOYSA-N	-3	0	516.417	2.197	1	5	endogenous,in-man	KEBFRL
O=C(CS(=O)(=O)[N-]c1nc2ccc([N+](=O)[O-])cc2s1)C1=S(=O)([O-])N=C2Sc3cc([N+](=O)[O-])ccc3N2C1=O	ZINC000100889845	562808451	/nfs/dbraw/zinc/80/84/51/562808451.db2.gz	LIVFZODFOBSWFM-NTCAYCPXSA-N	-2	0	598.578	2.462	1	5		KEBFRL
CC(C)(C)OC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000202702428	562873789	/nfs/dbraw/zinc/87/37/89/562873789.db2.gz	HHZMQBXSAZUBTN-GJZGRUSLSA-N	-3	0	534.478	2.162	1	5		KEBFRL
COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc(CC(C)=O)c(C(=O)N[C@@](C)(CO)C(=O)[O-])c1O)CC4	ZINC000473112283	562898654	/nfs/dbraw/zinc/89/86/54/562898654.db2.gz	CIRUKWHIGGSERO-PMERELPUSA-N	-4	0	593.541	2.240	1	5		KEBFRL