smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C=N/c2ccc(Oc3ccc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)cc3)cc2)c(O)c([N+](=O)[O-])c1	ZINC000002166265	551781786	/nfs/dbraw/zinc/78/17/86/551781786.db2.gz	IDLUHPONXXNRJW-CMNXJCJSSA-N	0	2	526.505	6.825	10	30		KKEELN
Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2	ZINC000001550948	551684064	/nfs/dbraw/zinc/68/40/64/551684064.db2.gz	MPMZSZMDCRPSRF-UHFFFAOYSA-N	0	2	546.055	6.161	10	30		KKEELN
N#Cc1c(=O)[nH]c(SCc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)nc1-c1ccc(-c2cccs2)s1	ZINC000003839578	552420034	/nfs/dbraw/zinc/42/00/34/552420034.db2.gz	DVWNRNSYIGUEEO-UHFFFAOYSA-N	0	2	629.814	6.805	10	30		KKEELN
N#Cc1c(=O)[nH]c(SCC(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)nc1-c1ccccc1	ZINC000103552283	555444524	/nfs/dbraw/zinc/44/45/24/555444524.db2.gz	GSHNOXUZQZJAOG-UHFFFAOYSA-N	0	2	573.487	5.209	10	30		KKEELN
C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000104377711	574412571	/nfs/dbraw/zinc/41/25/71/574412571.db2.gz	QDKLRKZQSOQWJQ-UTFALEKPSA-N	0	2	602.812	8.915	10	30	endogenous,in-man	KKEELN
N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1	ZINC000003873405	561684265	/nfs/dbraw/zinc/68/42/65/561684265.db2.gz	VCYQENLVFRTJIC-VWLOTQADSA-N	0	2	504.608	5.219	10	30	in-vitro	KKEELN
N#Cc1c(=O)[nH]c(SCC(=O)NCCNc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc1-c1ccco1	ZINC000103534356	555434447	/nfs/dbraw/zinc/43/44/47/555434447.db2.gz	FQAABIFUSMMZSY-UHFFFAOYSA-N	0	2	567.669	5.489	10	30		KKEELN
O=C(CC1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1	ZINC000008771300	553141272	/nfs/dbraw/zinc/14/12/72/553141272.db2.gz	SNWLMRMJCYXBNB-OKDWRDSESA-N	0	2	503.027	6.024	10	30		KKEELN
O=C(C[C@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1	ZINC000008771300	553141274	/nfs/dbraw/zinc/14/12/74/553141274.db2.gz	SNWLMRMJCYXBNB-OKDWRDSESA-N	0	2	503.027	6.024	10	30		KKEELN
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c3c(cc(Br)c2O)oc2c3CCCC2)cc1	ZINC000000972518	551590902	/nfs/dbraw/zinc/59/09/02/551590902.db2.gz	KHUBKDHCJFMHDC-RWPZCVJISA-N	0	2	539.451	6.640	10	30		KKEELN
C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000101659680	574412583	/nfs/dbraw/zinc/41/25/83/574412583.db2.gz	QDKLRKZQSOQWJQ-JGWHSXGBSA-N	0	2	602.812	8.915	10	30	endogenous,in-man	KKEELN
O=C1Nc2ccc(Br)cc2/C1=N\c1c(Br)cc(Br)cc1Br	ZINC000106108077	571411386	/nfs/dbraw/zinc/41/13/86/571411386.db2.gz	WGJAXROUAHIKNJ-UHFFFAOYSA-N	0	2	537.831	5.810	10	30		KKEELN
O=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccc2cccnc21	ZINC000014225433	553506474	/nfs/dbraw/zinc/50/64/74/553506474.db2.gz	VXLGOSJPPGOYAU-UHFFFAOYSA-N	0	2	512.403	5.256	10	30		KKEELN
COc1ccccc1NS(=O)(=O)c1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(F)cc2)ccc1Cl	ZINC000008686783	561707600	/nfs/dbraw/zinc/70/76/00/561707600.db2.gz	ZHPDKZWRWNETEN-UHFFFAOYSA-N	0	2	574.055	5.536	10	30	aggregator	KKEELN
O=C(CC1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1	ZINC000008771304	553141258	/nfs/dbraw/zinc/14/12/58/553141258.db2.gz	SNWLMRMJCYXBNB-GLRYEDFWSA-N	0	2	503.027	6.024	10	30		KKEELN
O=C(C[C@@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1	ZINC000008771304	553141259	/nfs/dbraw/zinc/14/12/59/553141259.db2.gz	SNWLMRMJCYXBNB-GLRYEDFWSA-N	0	2	503.027	6.024	10	30		KKEELN
C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O	ZINC000044352558	562655185	/nfs/dbraw/zinc/65/51/85/562655185.db2.gz	QDKLRKZQSOQWJQ-LPEHXNHASA-N	0	2	602.812	8.915	10	30	endogenous,in-man	KKEELN
Cc1cc(O)c2c(c1-c1c(C)cc3c(c1O)C(=O)C(C1=CC(=O)c4cc(C)c(-c5c(C)cc(O)c6c5C(=O)C=CC6=O)c(O)c4C1=O)=CC3=O)C(=O)C=CC2=O	ZINC000085488845	574411108	/nfs/dbraw/zinc/41/11/08/574411108.db2.gz	HIBRRCAYIWFCBY-UHFFFAOYSA-N	0	2	746.680	6.258	10	30	endogenous,in-man	KKEELN
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)CCCCCCCCC	ZINC000008234264	291885207	/nfs/dbraw/zinc/88/52/07/291885207.db2.gz	QWYNFKKVBDGBLL-KFWZAFQTSA-N	0	2	600.793	5.139	10	30	biogenic,in-vitro	KKEELN
N#Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1	ZINC000011688622	561709928	/nfs/dbraw/zinc/70/99/28/561709928.db2.gz	VCYQENLVFRTJIC-RUZDIDTESA-N	0	2	504.608	5.219	10	30		KKEELN