smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-n2c([O-])c(C=Nc3ccccc3I)c(=O)[nH]c2=O)cc1	ZINC000100967356	569777992	/nfs/dbraw/zinc/77/79/92/569777992.db2.gz	VLGFRSDMDPDAEJ-JMIUGGIZSA-N	-1	1	463.231	2.595	40	30		JFEBMM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(Br)c([N+](=O)[O-])c2)cc1	ZINC000408721066	570026714	/nfs/dbraw/zinc/02/67/14/570026714.db2.gz	JNUZIPGRDPTILR-UKWGHVSLSA-N	-1	1	484.274	2.721	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902071	570069126	/nfs/dbraw/zinc/06/91/26/570069126.db2.gz	FDQNIQYLEZXBJG-GZTJUZNOSA-N	-1	1	453.476	2.995	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C(=O)[N-]C1=S	ZINC000408902704	570069485	/nfs/dbraw/zinc/06/94/85/570069485.db2.gz	QEQJDMWZAQKKSC-GHRIWEEISA-N	-1	1	451.504	2.525	40	30		JFEBMM
C=CCOc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000409050033	570109662	/nfs/dbraw/zinc/10/96/62/570109662.db2.gz	ZOFXSTXNZBWZSH-UXBLZVDNSA-N	-1	1	496.042	2.641	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408901772	570068774	/nfs/dbraw/zinc/06/87/74/570068774.db2.gz	BYOJFSWTIDBEOU-GZTJUZNOSA-N	-1	1	453.476	2.995	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)[N-]C1=S	ZINC000408903299	570069798	/nfs/dbraw/zinc/06/97/98/570069798.db2.gz	XBFLWVHZJAKXJZ-MDWZMJQESA-N	-1	1	497.367	2.602	40	30		JFEBMM
C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)[N-]C1=S	ZINC000009260169	518833907	/nfs/dbraw/zinc/83/39/07/518833907.db2.gz	SNCKXFZFJUCIEF-AQTBWJFISA-N	-1	1	465.531	2.834	40	30		JFEBMM
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1	ZINC000008926955	554824530	/nfs/dbraw/zinc/82/45/30/554824530.db2.gz	WGEOQDVCIQORDG-FQEVSTJZSA-N	-1	1	453.447	2.925	40	30		JFEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[n-]c(=O)c32)cc1	ZINC000038828194	569808059	/nfs/dbraw/zinc/80/80/59/569808059.db2.gz	PGAFSRCZWBQTTC-GOSISDBHSA-N	-1	1	479.537	2.647	40	30		JFEBMM
CN1C(=O)C(=N[N-]c2c(Br)cc(Br)cc2Br)C(=O)N(C)C1=O	ZINC000004292796	194387606	/nfs/dbraw/zinc/38/76/06/194387606.db2.gz	HYGZSYYUAUNPGL-UHFFFAOYSA-N	-1	1	496.941	2.792	40	30		JFEBMM
COc1cc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N/C2CC2)cc(OC)c1OC	ZINC000102411264	130127988	/nfs/dbraw/zinc/12/79/88/130127988.db2.gz	HMWCTDHDSYVYRX-VVQFAHMNSA-N	-1	1	468.535	2.992	40	30		JFEBMM
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1	ZINC000008926954	554824559	/nfs/dbraw/zinc/82/45/59/554824559.db2.gz	WGEOQDVCIQORDG-HXUWFJFHSA-N	-1	1	453.447	2.925	40	30		JFEBMM
CC(=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]1)c1ccc2c(c1)OCO2	ZINC000020159909	555676918	/nfs/dbraw/zinc/67/69/18/555676918.db2.gz	JTYNWVQNSVBGMI-FOKLQQMPSA-N	-1	1	454.468	2.829	40	30		JFEBMM
C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cccc(OC)c3O)[n-]2)s1	ZINC000020274572	555749752	/nfs/dbraw/zinc/74/97/52/555749752.db2.gz	JLFOQORKRQLKIQ-QGMBQPNBSA-N	-1	1	478.585	2.825	40	30		JFEBMM
COc1ccc(-n2c([O-])c(C=Nc3ccc(I)c(C)c3)c(=O)[nH]c2=O)cc1	ZINC000100967368	569777963	/nfs/dbraw/zinc/77/79/63/569777963.db2.gz	IXRZYFKLEWPURY-FBHDLOMBSA-N	-1	1	477.258	2.904	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C(=O)[N-]C1=S	ZINC000408903628	570070145	/nfs/dbraw/zinc/07/01/45/570070145.db2.gz	UYTFJXAIYWBBFO-IZZDOVSWSA-N	-1	1	487.759	2.857	40	30		JFEBMM
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409068956	570117590	/nfs/dbraw/zinc/11/75/90/570117590.db2.gz	UXVBNKCPUGXNRS-UHFFFAOYSA-N	-1	1	450.447	2.840	40	30		JFEBMM
C#CCOc1c(I)cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC	ZINC000409191140	570162015	/nfs/dbraw/zinc/16/20/15/570162015.db2.gz	ZWECIWJSTMTPQY-JYRVWZFOSA-N	-1	1	471.276	2.956	40	30		JFEBMM
C#CCOc1c(I)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC	ZINC000409191140	570162016	/nfs/dbraw/zinc/16/20/16/570162016.db2.gz	ZWECIWJSTMTPQY-JYRVWZFOSA-N	-1	1	471.276	2.956	40	30		JFEBMM
COC(=O)c1ccccc1NC(=O)CSc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000009695120	522271976	/nfs/dbraw/zinc/27/19/76/522271976.db2.gz	LCLBBKJWUBIFKJ-KEBDBYFISA-N	-1	1	455.456	2.676	40	30		JFEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=NNC(=N)N=NCC1C(C)=NN(c2ccccc2)C1=O	ZINC000016249368	527549515	/nfs/dbraw/zinc/54/95/15/527549515.db2.gz	CCLBTOOFIQUVPK-BKHCZYBLSA-N	-1	1	457.498	2.568	40	30		JFEBMM
COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc([N+](=O)[O-])cc3)[n-]2)cc1OC	ZINC000020159861	555676697	/nfs/dbraw/zinc/67/66/97/555676697.db2.gz	UNLMJOHWKHPQNS-ZMOGYAJESA-N	-1	1	485.526	2.975	40	30		JFEBMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1I	ZINC000408903041	570069678	/nfs/dbraw/zinc/06/96/78/570069678.db2.gz	OGWYZPLDJBQXPB-FMIVXFBMSA-N	-1	1	454.289	2.669	40	30		JFEBMM
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[n-]c(=O)c32)cc1	ZINC000038828193	569808040	/nfs/dbraw/zinc/80/80/40/569808040.db2.gz	PGAFSRCZWBQTTC-SFHVURJKSA-N	-1	1	479.537	2.647	40	30		JFEBMM
C=CCN1C(=O)/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)NC1=S	ZINC000408902579	570069396	/nfs/dbraw/zinc/06/93/96/570069396.db2.gz	KLAYWVURRBKQOB-UITAMQMPSA-N	-1	1	493.120	2.572	40	30		JFEBMM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC	ZINC000008439107	554590457	/nfs/dbraw/zinc/59/04/57/554590457.db2.gz	LIXNITUMZPVVMX-UKTHLTGXSA-N	-1	1	496.326	2.515	40	30		JFEBMM
O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000408742403	570032691	/nfs/dbraw/zinc/03/26/91/570032691.db2.gz	QWGYRSQGVNIQCY-NXSNIQIJSA-N	-1	1	462.281	2.619	40	30		JFEBMM
O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O	ZINC000408742399	570032716	/nfs/dbraw/zinc/03/27/16/570032716.db2.gz	QWGYRSQGVNIQCY-GNZXAGPDSA-N	-1	1	462.281	2.619	40	30		JFEBMM
COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3ccc(C)o3)[n-]1)CC2	ZINC000020407278	523030074	/nfs/dbraw/zinc/03/00/74/523030074.db2.gz	ZRUIDDLOEFOIRS-LSHDLFTRSA-N	-1	1	456.528	2.846	40	30		JFEBMM
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[n-]1)NCc1ccco1	ZINC000020479681	527050456	/nfs/dbraw/zinc/05/04/56/527050456.db2.gz	RMFNIIDNAPFAEO-FBCYGCLPSA-N	-1	1	451.306	2.720	40	30		JFEBMM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2cccc(O)c2O)c([N+](=O)[O-])c1	ZINC000012532911	556004280	/nfs/dbraw/zinc/00/42/80/556004280.db2.gz	GLBNFOIVRMZJKQ-SRZZPIQSSA-N	-1	1	472.435	2.951	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)[N-]C1=S	ZINC000059565729	569606918	/nfs/dbraw/zinc/60/69/18/569606918.db2.gz	IBFXYEPZAPVIJD-VMPITWQZSA-N	-1	1	476.146	2.739	40	30		JFEBMM
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc([O-])c(I)c2)C1=O	ZINC000409087335	570123641	/nfs/dbraw/zinc/12/36/41/570123641.db2.gz	YJEMATXQVHUABK-WQLSENKSSA-N	-1	1	473.288	2.955	40	30		JFEBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000409149462	570148670	/nfs/dbraw/zinc/14/86/70/570148670.db2.gz	GYPKQBMIIZQKGJ-UHFFFAOYSA-N	-1	1	472.320	2.823	40	30		JFEBMM
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1OC	ZINC000409195830	570163414	/nfs/dbraw/zinc/16/34/14/570163414.db2.gz	WFULJFZVUJGCET-GZTJUZNOSA-N	-1	1	452.488	2.962	40	30		JFEBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(C#N)cc1	ZINC000408602119	569969379	/nfs/dbraw/zinc/96/93/79/569969379.db2.gz	AOTRUOUXPAWFCS-WEVVVXLNSA-N	-1	1	463.406	2.864	40	30		JFEBMM
CN(C)c1ccc(-c2c(C#N)c(S)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000102938807	569829512	/nfs/dbraw/zinc/82/95/12/569829512.db2.gz	ADKDVHQLXMRWCY-UHFFFAOYSA-N	-1	1	451.533	2.546	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902951	570069701	/nfs/dbraw/zinc/06/97/01/570069701.db2.gz	SPYNFTRUPLQHTE-LDADJPATSA-N	-1	1	465.531	2.834	40	30		JFEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409070191	570118001	/nfs/dbraw/zinc/11/80/01/570118001.db2.gz	NJGQUUAIJWJCPH-UHFFFAOYSA-N	-1	1	492.962	2.759	40	30		JFEBMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000409145669	570146741	/nfs/dbraw/zinc/14/67/41/570146741.db2.gz	PGYZEVLSTXUNLB-UHFFFAOYSA-N	-1	1	456.252	2.658	40	30		JFEBMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000409145669	570146742	/nfs/dbraw/zinc/14/67/42/570146742.db2.gz	PGYZEVLSTXUNLB-UHFFFAOYSA-N	-1	1	456.252	2.658	40	30		JFEBMM
Cc1ccc(S(=O)(=O)[N-]n2c(S)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	ZINC000102978170	569830348	/nfs/dbraw/zinc/83/03/48/569830348.db2.gz	QCJVYOJMWWGDQD-UHFFFAOYSA-N	-1	1	465.560	2.854	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C(=O)[N-]C1=S	ZINC000408901878	570068942	/nfs/dbraw/zinc/06/89/42/570068942.db2.gz	IFXQTAQZEGTFCD-SFQUDFHCSA-N	-1	1	469.494	2.665	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408903161	570069639	/nfs/dbraw/zinc/06/96/39/570069639.db2.gz	VAHJJJMKDIJNCD-MDWZMJQESA-N	-1	1	497.367	2.602	40	30		JFEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409077126	570120307	/nfs/dbraw/zinc/12/03/07/570120307.db2.gz	CPSPNLDSSLXMCR-UHFFFAOYSA-N	-1	1	484.446	2.947	40	30		JFEBMM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC	ZINC000016688319	556152181	/nfs/dbraw/zinc/15/21/81/556152181.db2.gz	LIXNITUMZPVVMX-LCYFTJDESA-N	-1	1	496.326	2.515	40	30		JFEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409065692	570116235	/nfs/dbraw/zinc/11/62/35/570116235.db2.gz	IVQPRHGPCRDRBY-UHFFFAOYSA-N	-1	1	453.476	2.825	40	30		JFEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409067950	570117157	/nfs/dbraw/zinc/11/71/57/570117157.db2.gz	DXSPJJBOAPZFFK-UHFFFAOYSA-N	-1	1	486.571	2.804	40	30		JFEBMM
O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(O)c(O)c2)c([N+](=O)[O-])c1	ZINC000012532887	556004266	/nfs/dbraw/zinc/00/42/66/556004266.db2.gz	WNVSQHZZWMCVQN-SRZZPIQSSA-N	-1	1	472.435	2.951	40	30		JFEBMM
C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000009260179	519006239	/nfs/dbraw/zinc/00/62/39/519006239.db2.gz	ROEJFHUYLWFZPP-XYOKQWHBSA-N	-1	1	484.315	2.677	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408902451	570069383	/nfs/dbraw/zinc/06/93/83/570069383.db2.gz	NVABEHSMUBHODS-YRNVUSSQSA-N	-1	1	472.304	2.511	40	30		JFEBMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)[N-]C1=S	ZINC000408903684	570070164	/nfs/dbraw/zinc/07/01/64/570070164.db2.gz	WHHJBJMNOHQMKW-MHWRWJLKSA-N	-1	1	453.476	2.995	40	30		JFEBMM
C=CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O	ZINC000409130890	570140041	/nfs/dbraw/zinc/14/00/41/570140041.db2.gz	XAZCXHZXCREBCZ-BJMVGYQFSA-N	-1	1	496.042	2.680	40	30		JFEBMM
COc1cc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N\C2CC2)cc(OC)c1OC	ZINC000021334123	522002829	/nfs/dbraw/zinc/00/28/29/522002829.db2.gz	HMWCTDHDSYVYRX-ABDMDBIXSA-N	-1	1	468.535	2.992	40	30		JFEBMM
O=[N+]([O-])c1cc(Br)cc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1[O-]	ZINC000408721540	570026953	/nfs/dbraw/zinc/02/69/53/570026953.db2.gz	SHFRLOWLUDJONK-SCDVKCJHSA-N	-1	1	489.221	2.562	40	30		JFEBMM