smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(Cl)cc1-c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1	ZINC000000344186	471349280	/nfs/dbraw/zinc/34/92/80/471349280.db2.gz	LFXSNSDPNQKLCV-UHFFFAOYSA-N	-1	1	346.795	2.823	40	10		EFCBMM
CCN(CC)c1ccc(C[N-]S(=O)(=O)c2c(C)noc2C)cc1	ZINC000056105710	472282289	/nfs/dbraw/zinc/28/22/89/472282289.db2.gz	CPLCIMSCZCORGQ-UHFFFAOYSA-N	-1	1	337.445	2.616	40	10		EFCBMM
COc1ccc(-n2c(C)cc([C@H]3NC[C@H](C(=O)[O-])S3)c2C)cc1	ZINC000408978851	476975267	/nfs/dbraw/zinc/97/52/67/476975267.db2.gz	NQSXIUDZLJFRRT-CVEARBPZSA-N	-1	1	332.425	2.891	40	10		EFCBMM
CCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000409044265	476977121	/nfs/dbraw/zinc/97/71/21/476977121.db2.gz	VBPFLXVHNCKQGE-UHFFFAOYSA-N	-1	1	343.166	2.532	40	10		EFCBMM
CCCOc1c(Cl)cc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000409044265	476977130	/nfs/dbraw/zinc/97/71/30/476977130.db2.gz	VBPFLXVHNCKQGE-UHFFFAOYSA-N	-1	1	343.166	2.532	40	10		EFCBMM
CCOc1ccc(NC=C2C(=O)[N-]C(=S)N([C@H](C)CC)C2=O)cc1	ZINC000103099587	1416761815	/nfs/dbraw/zinc/76/18/15/1416761815.db2.gz	VBMPSMMXPIZFGM-ZTMOJVSCSA-N	-1	1	347.440	2.834	40	10		EFCBMM
CN1C(=O)C(=Cc2ccc(N3CCCCCC3)o2)C(=O)[N-]C1=S	ZINC000000478869	209627402	/nfs/dbraw/zinc/62/74/02/209627402.db2.gz	HURVNUBCCDEKRW-ZRDIBKRKSA-N	-1	1	333.413	2.757	40	10		EFCBMM
O=C1Cc2c(O)c3c(Cl)c4ccccc4c([O-])c3c(O)c2[C@H](O)C1	ZINC000104234407	284835273	/nfs/dbraw/zinc/83/52/73/284835273.db2.gz	CBVOWADHBSBAOM-QJPTWQEYSA-N	-1	1	344.750	2.534	40	10		EFCBMM
COc1cc(N2CCCC2)c(OC)cc1C=C1SC(=O)[N-]C1=O	ZINC000409103056	476978240	/nfs/dbraw/zinc/97/82/40/476978240.db2.gz	CZTAVNMWHQUGGB-RIYZIHGNSA-N	-1	1	334.397	2.628	40	10		EFCBMM
O=C1[N-]C(=S)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1	ZINC000001195590	284867964	/nfs/dbraw/zinc/86/79/64/284867964.db2.gz	QLKLHOYVUBQMIE-XBXARRHUSA-N	-1	1	345.199	2.846	40	10		EFCBMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccc(F)cc2F)o1	ZINC000005756808	471520629	/nfs/dbraw/zinc/52/06/29/471520629.db2.gz	KTLPHHVPTZALMF-UHFFFAOYSA-N	-1	1	334.303	2.979	40	10		EFCBMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccc(F)cc2F)o1	ZINC000005756808	471520633	/nfs/dbraw/zinc/52/06/33/471520633.db2.gz	KTLPHHVPTZALMF-UHFFFAOYSA-N	-1	1	334.303	2.979	40	10		EFCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(F)cc2F)o1	ZINC000005756808	471520639	/nfs/dbraw/zinc/52/06/39/471520639.db2.gz	KTLPHHVPTZALMF-UHFFFAOYSA-N	-1	1	334.303	2.979	40	10		EFCBMM
O=C1Cc2c(O)c3c(Cl)c4ccccc4c([O-])c3c(O)c2[C@@H](O)C1	ZINC000104234397	472662421	/nfs/dbraw/zinc/66/24/21/472662421.db2.gz	CBVOWADHBSBAOM-GRYCIOLGSA-N	-1	1	344.750	2.534	40	10		EFCBMM
O=C1Cc2c(O)c3c(Cl)c4ccccc4c([O-])c3c(O)c2[C@H](O)C1	ZINC000104234405	284835507	/nfs/dbraw/zinc/83/55/07/284835507.db2.gz	CBVOWADHBSBAOM-IJLUTSLNSA-N	-1	1	344.750	2.534	40	10		EFCBMM
O=C1[N-]C(=S)S/C1=C\c1cc(Cl)c2c(c1)OCCCO2	ZINC000008220416	304658335	/nfs/dbraw/zinc/65/83/35/304658335.db2.gz	KKZYPFSXDNPDLW-POHAHGRESA-N	-1	1	327.814	2.990	40	10		EFCBMM
Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccc2ncccc2c1	ZINC000408964016	476975593	/nfs/dbraw/zinc/97/55/93/476975593.db2.gz	BEKFKUAFRCJWCA-LICLKQGHSA-N	-1	1	348.431	2.988	40	10		EFCBMM
CC1=CC2=NC(=O)/C(=C/c3ccc([O-])c(Br)c3)C(=N)N2O1	ZINC000004649967	471471228	/nfs/dbraw/zinc/47/12/28/471471228.db2.gz	CQDCLSNCSIOPET-WTKXWPBNSA-N	-1	1	348.156	2.605	40	10		EFCBMM
O=C1[N-]N(c2ccccc2)C(=O)C1=Cc1ccc(N2CCOCC2)cc1	ZINC000104150973	472659705	/nfs/dbraw/zinc/65/97/05/472659705.db2.gz	VLWPRULMGYTCPT-JXAWBTAJSA-N	-1	1	349.390	2.825	40	10		EFCBMM
Cc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc2n1C	ZINC000409398825	476982821	/nfs/dbraw/zinc/98/28/21/476982821.db2.gz	DDRPMLJIAKXXCX-ATVHPVEESA-N	-1	1	331.375	2.948	40	10		EFCBMM
CCCCCCOc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408737707	534998625	/nfs/dbraw/zinc/99/86/25/534998625.db2.gz	VRDPIRJMFROQEE-UHFFFAOYSA-N	-1	1	332.425	2.560	40	10		EFCBMM
COc1cc(Br)cc(C=C2SC(=S)[N-]C2=O)c1O	ZINC000013476305	471831202	/nfs/dbraw/zinc/83/12/02/471831202.db2.gz	GLNVONXFIWBAJM-BAQGIRSFSA-N	-1	1	346.227	2.652	40	10		EFCBMM
COc1ccc(/C=C2\C(=O)N(C(=O)c3ccccc3[O-])N=C2C)cc1	ZINC000013780823	471843735	/nfs/dbraw/zinc/84/37/35/471843735.db2.gz	LZEFZWQMDTZXAX-WJDWOHSUSA-N	-1	1	336.347	2.843	40	10		EFCBMM
CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(OC)c1	ZINC000033326331	471983394	/nfs/dbraw/zinc/98/33/94/471983394.db2.gz	UJFUYKRTQIPIKD-LCYFTJDESA-N	-1	1	347.440	2.638	40	10		EFCBMM
O=C1[N-]C(=S)S/C1=C/c1ccc2c(c1Br)OCO2	ZINC000001001688	471378125	/nfs/dbraw/zinc/37/81/25/471378125.db2.gz	FGWZMFUUWHTTLC-XVNBXDOJSA-N	-1	1	344.211	2.667	40	10		EFCBMM
C#CCn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000033388478	471983840	/nfs/dbraw/zinc/98/38/40/471983840.db2.gz	FPRJMFBJIJYOJU-AQTBWJFISA-N	-1	1	341.370	2.736	40	10		EFCBMM
Nc1nc2c(c(=O)[n-]1)=NC(=NNc1ccc(Br)cc1)N=2	ZINC000104218649	279708168	/nfs/dbraw/zinc/70/81/68/279708168.db2.gz	WOLARJZCVLUQAA-HNENSFHCSA-N	-1	1	334.137	2.819	40	10		EFCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc12	ZINC000000555528	471370581	/nfs/dbraw/zinc/37/05/81/471370581.db2.gz	BSTFEVSULHTRRL-UKTHLTGXSA-N	-1	1	326.377	2.945	40	10		EFCBMM
CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1ccc(N(C)C)cc1	ZINC000005250332	471494899	/nfs/dbraw/zinc/49/48/99/471494899.db2.gz	SPMHGBGIKVHBHF-ATVHPVEESA-N	-1	1	349.390	2.900	40	10		EFCBMM
Cc1c(Cl)cccc1-c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1	ZINC000005697211	471517720	/nfs/dbraw/zinc/51/77/20/471517720.db2.gz	JRAXMFHAIZEHHJ-UHFFFAOYSA-N	-1	1	346.795	2.823	40	10		EFCBMM
COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3[O-])N=C2C)cc1	ZINC000005842696	471523068	/nfs/dbraw/zinc/52/30/68/471523068.db2.gz	LZEFZWQMDTZXAX-LFIBNONCSA-N	-1	1	336.347	2.843	40	10		EFCBMM
O=C1Cc2c(O)c3c(Cl)c4ccccc4c([O-])c3c(O)c2[C@@H](O)C1	ZINC000104234402	472661932	/nfs/dbraw/zinc/66/19/32/472661932.db2.gz	CBVOWADHBSBAOM-SDDRHHMPSA-N	-1	1	344.750	2.534	40	10		EFCBMM
COc1ccc(-n2c(C)cc([C@H]3NC[C@@H](C(=O)[O-])S3)c2C)cc1	ZINC000408978852	476975048	/nfs/dbraw/zinc/97/50/48/476975048.db2.gz	NQSXIUDZLJFRRT-HOTGVXAUSA-N	-1	1	332.425	2.891	40	10		EFCBMM
CCCn1cc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)c2ccccc21	ZINC000000530467	1093975348	/nfs/dbraw/zinc/97/53/48/1093975348.db2.gz	KVVKEDNANDGFDB-UVTDQMKNSA-N	-1	1	341.436	2.698	40	10		EFCBMM
CCCOc1cc(N(CC)CC)ccc1/C=C1/NC(=S)[N-]C1=O	ZINC000005261272	471496810	/nfs/dbraw/zinc/49/68/10/471496810.db2.gz	UVCJDVJEBSYVKH-GXDHUFHOSA-N	-1	1	333.457	2.667	40	10		EFCBMM
C#CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000005743686	471518964	/nfs/dbraw/zinc/51/89/64/471518964.db2.gz	MGDXBMLGJRQJNX-XFFZJAGNSA-N	-1	1	339.825	2.849	40	10		EFCBMM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(O)cc2)c1	ZINC000013345546	471826571	/nfs/dbraw/zinc/82/65/71/471826571.db2.gz	XVMLHPCMTPJNAE-UHFFFAOYSA-N	-1	1	327.745	2.545	40	10		EFCBMM
NC1=NC(=O)C(=N[N-]c2cc(Cl)c([N+](=O)[O-])cc2Cl)C(N)=N1	ZINC000016952173	471951667	/nfs/dbraw/zinc/95/16/67/471951667.db2.gz	OZBZJNRHFUTNBM-ISLYRVAYSA-N	-1	1	344.118	2.977	40	10		EFCBMM
NC1=NC(=O)C(=N[N-]c2cc(Cl)c([N+](=O)[O-])cc2Cl)C(N)=N1	ZINC000104125366	472656866	/nfs/dbraw/zinc/65/68/66/472656866.db2.gz	OZBZJNRHFUTNBM-ZCXUNETKSA-N	-1	1	344.118	2.977	40	10		EFCBMM
CN(C)c1ccc(CNn2c(=S)[n-]nc2-c2ccncc2)cc1	ZINC000007365451	471609302	/nfs/dbraw/zinc/60/93/02/471609302.db2.gz	XOWGBAUPMJQYFM-UHFFFAOYSA-N	-1	1	326.429	2.812	40	10		EFCBMM
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1ccc(N(C)C)cc1	ZINC000015723906	471914872	/nfs/dbraw/zinc/91/48/72/471914872.db2.gz	KMGBIURUKWKZDV-YBEGLDIGSA-N	-1	1	340.452	2.505	40	10		EFCBMM
CCOc1ccc(-n2c(C)cc(/C=C3/NC(=S)[N-]C3=O)c2C)cc1	ZINC000212045764	474132154	/nfs/dbraw/zinc/13/21/54/474132154.db2.gz	AACCVDJXXJCPAZ-MHWRWJLKSA-N	-1	1	341.436	2.838	40	10		EFCBMM
CC[C@@H](C)n1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000408912275	476973950	/nfs/dbraw/zinc/97/39/50/476973950.db2.gz	DVUOWXSTMJNOQP-ZECSTPGPSA-N	-1	1	341.436	2.869	40	10		EFCBMM
COc1ccc(-n2c(C)cc([C@@H]3NC[C@@H](C(=O)[O-])S3)c2C)cc1	ZINC000408978854	476975351	/nfs/dbraw/zinc/97/53/51/476975351.db2.gz	NQSXIUDZLJFRRT-JKSUJKDBSA-N	-1	1	332.425	2.891	40	10		EFCBMM
CCN1C(=O)/C(=C/c2cn(C(C)C)c3ccccc23)C(=O)[N-]C1=S	ZINC000409393480	476983264	/nfs/dbraw/zinc/98/32/64/476983264.db2.gz	XRRRKXBLLRVLQW-NTEUORMPSA-N	-1	1	341.436	2.869	40	10		EFCBMM
CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)cc1	ZINC000103120118	1416763171	/nfs/dbraw/zinc/76/31/71/1416763171.db2.gz	DURNLZQBPSHZND-NTEUORMPSA-N	-1	1	329.425	2.923	40	10		EFCBMM
Cc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000226860673	242116641	/nfs/dbraw/zinc/11/66/41/242116641.db2.gz	JXCMVJDJERAXJN-UHFFFAOYSA-N	-1	1	341.772	2.853	40	10		EFCBMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1	ZINC000033870970	471987756	/nfs/dbraw/zinc/98/77/56/471987756.db2.gz	RKYBPWVUCCYQMH-JXAWBTAJSA-N	-1	1	329.359	2.939	40	10		EFCBMM
Cc1cc(Br)cc(C=C2SC(=S)[N-]C2=O)c1O	ZINC000006188914	291661156	/nfs/dbraw/zinc/66/11/56/291661156.db2.gz	DSKIWYORANOMHV-XBXARRHUSA-N	-1	1	330.228	2.952	40	10		EFCBMM
Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1C	ZINC000000437399	471359924	/nfs/dbraw/zinc/35/99/24/471359924.db2.gz	OGSWWCPTCJCHSJ-LDADJPATSA-N	-1	1	335.407	2.831	40	10		EFCBMM
N[C@H](CC(=O)[O-])C(=O)OCc1cccc(/N=N/c2ccccc2)c1	ZINC000006514501	471548234	/nfs/dbraw/zinc/54/82/34/471548234.db2.gz	GMOCWGFCIIQJFL-FZFLATATSA-N	-1	1	327.340	2.947	40	10		EFCBMM
CC(=O)n1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000033387107	471984865	/nfs/dbraw/zinc/98/48/65/471984865.db2.gz	JDVDMTWHWQFAJY-BOPFTXTBSA-N	-1	1	345.358	2.763	40	10		EFCBMM
N[C@@H](CC(=O)[O-])C(=O)OCc1cccc(/N=N/c2ccccc2)c1	ZINC000005575353	210492838	/nfs/dbraw/zinc/49/28/38/210492838.db2.gz	GMOCWGFCIIQJFL-CVTQAYBASA-N	-1	1	327.340	2.947	40	10		EFCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(SC2CCCCC2)o1	ZINC000005025761	210365707	/nfs/dbraw/zinc/36/57/07/210365707.db2.gz	FWPUSTLFWANHOT-UHFFFAOYSA-N	-1	1	336.438	2.619	40	10		EFCBMM
O=C1[N-]C(=O)/C(=C/c2ccccc2Cc2ccccc2Cl)C(=O)N1	ZINC000408869925	476973916	/nfs/dbraw/zinc/97/39/16/476973916.db2.gz	TVPUYCSHYKQXRU-UHFFFAOYSA-N	-1	1	340.766	2.680	40	10		EFCBMM
O=C1[N-]C(=O)/C(=C\c2ccccc2Cc2ccccc2Cl)C(=O)N1	ZINC000408869925	476973919	/nfs/dbraw/zinc/97/39/19/476973919.db2.gz	TVPUYCSHYKQXRU-UHFFFAOYSA-N	-1	1	340.766	2.680	40	10		EFCBMM
CCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409039327	476976285	/nfs/dbraw/zinc/97/62/85/476976285.db2.gz	COSJMKAQPYBSLU-UHFFFAOYSA-N	-1	1	343.166	2.532	40	10		EFCBMM
CCCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409039327	476976292	/nfs/dbraw/zinc/97/62/92/476976292.db2.gz	COSJMKAQPYBSLU-UHFFFAOYSA-N	-1	1	343.166	2.532	40	10		EFCBMM
O=C1[N-]C(=S)S/C1=C/c1cccn1Cc1ccccc1[N+](=O)[O-]	ZINC000409333578	476981176	/nfs/dbraw/zinc/98/11/76/476981176.db2.gz	UQWJQNQELVDAON-JYRVWZFOSA-N	-1	1	345.405	2.933	40	10		EFCBMM
CCn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccco1	ZINC000008620204	471696999	/nfs/dbraw/zinc/69/69/99/471696999.db2.gz	ZKILXBGKQGNIHK-UHFFFAOYSA-N	-1	1	345.380	2.944	40	10		EFCBMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)[O-])c(O)c1	ZINC000016160742	471927554	/nfs/dbraw/zinc/92/75/54/471927554.db2.gz	LZELVILJPFMCAW-GDNBJRDFSA-N	-1	1	337.335	2.809	40	10		EFCBMM
Cc1cc(C=C2NC(=S)[N-]C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000032916776	472481472	/nfs/dbraw/zinc/48/14/72/472481472.db2.gz	UOGWJVXQZDLHJZ-AUWJEWJLSA-N	-1	1	342.380	2.759	40	10		EFCBMM
COc1ccc(-n2c(C)cc([C@@H]3NC[C@H](C(=O)[O-])S3)c2C)cc1	ZINC000408978853	476974870	/nfs/dbraw/zinc/97/48/70/476974870.db2.gz	NQSXIUDZLJFRRT-HZPDHXFCSA-N	-1	1	332.425	2.891	40	10		EFCBMM
CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1[O-]	ZINC000409026975	476976909	/nfs/dbraw/zinc/97/69/09/476976909.db2.gz	LRSSBHTWRLPCCH-WDZFZDKYSA-N	-1	1	340.788	2.551	40	10		EFCBMM
CCOc1ccc(NC=C2C(=O)[N-]C(=S)N([C@@H](C)CC)C2=O)cc1	ZINC000103099591	1416761526	/nfs/dbraw/zinc/76/15/26/1416761526.db2.gz	VBMPSMMXPIZFGM-IWQAVIMZSA-N	-1	1	347.440	2.834	40	10		EFCBMM
Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000226862570	242116719	/nfs/dbraw/zinc/11/67/19/242116719.db2.gz	ZOJCHCKFHPFHEC-UHFFFAOYSA-N	-1	1	326.305	2.549	40	10		EFCBMM
CC[C@H](C)n1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000408912272	476974277	/nfs/dbraw/zinc/97/42/77/476974277.db2.gz	DVUOWXSTMJNOQP-LUHPIMIVSA-N	-1	1	341.436	2.869	40	10		EFCBMM