smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1nccc1C=C1SC(=S)[N-]C1=O	ZINC000006125683	172258245	/nfs/dbraw/zinc/25/82/45/172258245.db2.gz	DOXVWWZLKZDRFE-ALCCZGGFSA-N	-1	1	239.325	1.803	40	10		BDCBMM
O=C1[N-]C(=S)SC1=CNCc1ccco1	ZINC000584906208	343481578	/nfs/dbraw/zinc/48/15/78/343481578.db2.gz	BTJVYOPMOOXZKR-ALCCZGGFSA-N	-1	1	240.309	1.359	40	10		BDCBMM
O=C([O-])C1=CC(=[NH+][N-]c2nc[nH]n2)C=CC1=O	ZINC000104167662	384806740	/nfs/dbraw/zinc/80/67/40/384806740.db2.gz	RPYASWUZCFPBJY-OWBHPGMISA-N	-1	1	233.187	1.624	40	10		BDCBMM
COCCSc1cc([O-])c(C(=O)OC)s1	ZINC000096510938	174376570	/nfs/dbraw/zinc/37/65/70/174376570.db2.gz	ZGDQHNWEZJMDQQ-UHFFFAOYSA-N	-1	1	248.325	1.979	40	10		BDCBMM
CN(C)c1ccc(C=C2NC(=O)[N-]C2=S)cc1	ZINC000005333904	187247715	/nfs/dbraw/zinc/24/77/15/187247715.db2.gz	LMPWRSKYMWDMBH-JXMROGBWSA-N	-1	1	247.323	1.734	40	10		BDCBMM
CCc1nc2c([n-]1)C(=O)c1ccccc1C2=O	ZINC000001653223	172008453	/nfs/dbraw/zinc/00/84/53/172008453.db2.gz	BDRALAFPLKRVJQ-UHFFFAOYSA-N	-1	1	226.235	1.748	40	10		BDCBMM
N=c1ccccn1CC(=O)c1ccc([O-])c(O)c1	ZINC000020534261	181210026	/nfs/dbraw/zinc/21/00/26/181210026.db2.gz	PWFKIEOAEIQPOF-UHFFFAOYSA-N	-1	1	244.250	1.262	40	10		BDCBMM
CCCCOC(=O)c1[n-]cnc1N=NN(C)C	ZINC000018031983	384494850	/nfs/dbraw/zinc/49/48/50/384494850.db2.gz	ZPCAGCXFSKUPRF-BUHFOSPRSA-N	-1	1	239.279	1.927	40	10		BDCBMM
O=C([O-])[C@H]1CCC[N@H+](Cc2ccccc2O)C1	ZINC000038539478	348711915	/nfs/dbraw/zinc/71/19/15/348711915.db2.gz	VKVUEAGKYJPBOW-NSHDSACASA-N	-1	1	235.283	1.689	40	10		BDCBMM
O=C1C=CC(=NNc2nc[nH]n2)C([O-])=C1	ZINC000005344237	183267167	/nfs/dbraw/zinc/26/71/67/183267167.db2.gz	CJVFCRNUSLAWGY-ACCUITESSA-N	-1	1	205.177	1.631	40	10		BDCBMM
O=C1[N-]C(=S)SC1=CNc1nccs1	ZINC000012176818	384309262	/nfs/dbraw/zinc/30/92/62/384309262.db2.gz	PBHOTZPGRRGOKR-ARJAWSKDSA-N	-1	1	243.338	1.544	40	10		BDCBMM
CCCCOC(=O)c1[n-]cnc1N=NN(C)C	ZINC000104088617	384796225	/nfs/dbraw/zinc/79/62/25/384796225.db2.gz	ZPCAGCXFSKUPRF-YPKPFQOOSA-N	-1	1	239.279	1.927	40	10		BDCBMM
O=C1[N-]C(=S)S/C1=C\N1CCCCC1	ZINC000141660724	345849356	/nfs/dbraw/zinc/84/93/56/345849356.db2.gz	WBEZSHQFKUGFMW-SREVYHEPSA-N	-1	1	228.342	1.462	40	10		BDCBMM
CCOC(=O)c1[n-]cnc1N=NN(C)C	ZINC000101392233	170307859	/nfs/dbraw/zinc/30/78/59/170307859.db2.gz	MXJFBGXKWACYNQ-QXMHVHEDSA-N	-1	1	211.225	1.147	40	10		BDCBMM
CN(C)Cc1c([O-])cc(F)c(F)c1F	ZINC000002540352	357337412	/nfs/dbraw/zinc/33/74/12/357337412.db2.gz	MPHZDBWEYMJVTK-UHFFFAOYSA-N	-1	1	205.179	1.871	40	10		BDCBMM
NNCc1cc(Cl)c2cccnc2c1[O-]	ZINC000019169140	181517905	/nfs/dbraw/zinc/51/79/05/181517905.db2.gz	LYBKAFWCHFQWPJ-UHFFFAOYSA-N	-1	1	223.663	1.557	40	10		BDCBMM
CCN(C=C1SC(=S)[N-]C1=O)CC	ZINC000017045398	343586054	/nfs/dbraw/zinc/58/60/54/343586054.db2.gz	LHZQIMNHAAOMML-WAYWQWQTSA-N	-1	1	216.331	1.318	40	10		BDCBMM
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)C1CC1	ZINC000006475500	182093666	/nfs/dbraw/zinc/09/36/66/182093666.db2.gz	LQTZFCMLEMHVOP-UHFFFAOYSA-N	-1	1	243.266	1.263	40	10		BDCBMM
O=C([O-])C1=CC(=[NH+][N-]c2nc[nH]n2)C=CC1=O	ZINC000017024918	342919439	/nfs/dbraw/zinc/91/94/39/342919439.db2.gz	RPYASWUZCFPBJY-WYMLVPIESA-N	-1	1	233.187	1.624	40	10		BDCBMM
CN(C)c1ccc([C@@H]2N[N-]C(=S)S2)cc1	ZINC000000114510	344460512	/nfs/dbraw/zinc/46/05/12/344460512.db2.gz	DTBZIQGOUGFDHF-SECBINFHSA-N	-1	1	239.369	1.877	40	10		BDCBMM
O=C1CCC(=O)c2c(=O)c3c[nH]ccc-3c([O-])c21	ZINC000012953080	182723273	/nfs/dbraw/zinc/72/32/73/182723273.db2.gz	HLBOQAGQMVEOJQ-UHFFFAOYSA-N	-1	1	243.218	1.805	40	10		BDCBMM
Cn1cccc1C=C1SC(=S)[N-]C1=O	ZINC000001899763	353445556	/nfs/dbraw/zinc/44/55/56/353445556.db2.gz	XGKKCKXHCWLNFT-FNORWQNLSA-N	-1	1	224.310	1.925	40	10		BDCBMM
O=C1c2ccccc2C(=O)c2c(O)cc([O-])cc21	ZINC000013481200	384362654	/nfs/dbraw/zinc/36/26/54/384362654.db2.gz	WPWWKBNOXTZDQJ-UHFFFAOYSA-N	-1	1	240.214	1.873	40	10	endogenous,in-man	BDCBMM
Cc1cc(=O)[n-]c(COc2ccc(N)cc2)n1	ZINC000226103463	386238012	/nfs/dbraw/zinc/23/80/12/386238012.db2.gz	LRUYQXSFXVQWEI-UHFFFAOYSA-N	-1	1	231.255	1.240	40	10		BDCBMM
CN1CCN(c2ccc(/C=C/C(=O)[O-])cc2)CC1	ZINC000020526943	132284430	/nfs/dbraw/zinc/28/44/30/132284430.db2.gz	CZAFCRAXLSUYPN-QPJJXVBHSA-N	-1	1	246.310	1.536	40	10		BDCBMM
CCOC(=O)c1[n-]c(C)nc1N=NN(C)C	ZINC000016998907	170306792	/nfs/dbraw/zinc/30/67/92/170306792.db2.gz	NUEUPPUYXCLQHE-OUKQBFOZSA-N	-1	1	225.252	1.455	40	10		BDCBMM
CCOC(=O)c1[n-]c(C)nc1N=NN(C)C	ZINC000102995865	170306601	/nfs/dbraw/zinc/30/66/01/170306601.db2.gz	NUEUPPUYXCLQHE-SEYXRHQNSA-N	-1	1	225.252	1.455	40	10		BDCBMM
Nc1nc(N)c(N=Nc2ccccc2)c(=O)[n-]1	ZINC000016051230	342905279	/nfs/dbraw/zinc/90/52/79/342905279.db2.gz	MUDXKPHUGKQTPE-FOCLMDBBSA-N	-1	1	230.231	1.350	40	10		BDCBMM
CCCCN(C)N=Nc1nc[n-]c1C(=O)OC	ZINC000104062483	384796776	/nfs/dbraw/zinc/79/67/76/384796776.db2.gz	PUJZLQLEKPFMBH-YPKPFQOOSA-N	-1	1	239.279	1.927	40	10		BDCBMM
O=C([O-])[C@@H]1CCC[N@H+](Cc2ccccc2O)C1	ZINC000038539474	348711974	/nfs/dbraw/zinc/71/19/74/348711974.db2.gz	VKVUEAGKYJPBOW-LLVKDONJSA-N	-1	1	235.283	1.689	40	10		BDCBMM
CC(C)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000008906523	342805882	/nfs/dbraw/zinc/80/58/82/342805882.db2.gz	JSDWHSBATUWGMW-UHFFFAOYSA-N	-1	1	245.282	1.509	40	10		BDCBMM
CCCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000016636978	342913476	/nfs/dbraw/zinc/91/34/76/342913476.db2.gz	ZEWQWTFTCPSLIL-UHFFFAOYSA-N	-1	1	245.282	1.653	40	10		BDCBMM
CN(C)c1ccc(CNn2cn[n-]c2=S)cc1	ZINC000005823355	360498662	/nfs/dbraw/zinc/49/86/62/360498662.db2.gz	SYZXDUOYAJKECA-UHFFFAOYSA-N	-1	1	249.343	1.750	40	10		BDCBMM
CCCCN(C)N=Nc1nc[n-]c1C(=O)OC	ZINC000018056480	342930939	/nfs/dbraw/zinc/93/09/39/342930939.db2.gz	PUJZLQLEKPFMBH-BUHFOSPRSA-N	-1	1	239.279	1.927	40	10		BDCBMM
O=Cc1ccc(Br)c([O-])c1O	ZINC000258473998	385776097	/nfs/dbraw/zinc/77/60/97/385776097.db2.gz	MXCUKGXCILNDRA-UHFFFAOYSA-N	-1	1	217.018	1.673	40	10		BDCBMM
Cn1cc(C=C2SC(=S)[N-]C2=O)cn1	ZINC000006319663	342776111	/nfs/dbraw/zinc/77/61/11/342776111.db2.gz	NXOZOGKECYYNHH-KXFIGUGUSA-N	-1	1	225.298	1.320	40	10		BDCBMM
CN(C)c1ccc([C@H]2N[N-]C(=S)S2)cc1	ZINC000000114507	344460568	/nfs/dbraw/zinc/46/05/68/344460568.db2.gz	DTBZIQGOUGFDHF-VIFPVBQESA-N	-1	1	239.369	1.877	40	10		BDCBMM
CCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000016609831	384462374	/nfs/dbraw/zinc/46/23/74/384462374.db2.gz	YTPKYTWKBFUOFO-UHFFFAOYSA-N	-1	1	231.255	1.263	40	10		BDCBMM
CCn1c(C)cc(/C=C2/NC(=S)[N-]C2=O)c1C	ZINC000409073422	385471129	/nfs/dbraw/zinc/47/11/29/385471129.db2.gz	YSNQOYMLLPZGME-UXBLZVDNSA-N	-1	1	249.339	1.470	40	10		BDCBMM
CCC=CC(=O)c1c(O)ccc(O)c1[O-]	ZINC000005132830	342758756	/nfs/dbraw/zinc/75/87/56/342758756.db2.gz	WGGOBKYQLMXALJ-NSCUHMNNSA-N	-1	1	208.213	1.952	40	10		BDCBMM