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)cc(OCCSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1 ZINC000006915830 204223753 /nfs/dbraw/zinc/22/37/53/204223753.db2.gz DRUJFVDWFWRHRM-UHFFFAOYSA-N -1 1 382.445 3.466 10 10 GGCEMM CCN(C(=O)[O-])c1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)[C@@H](C)N2 ZINC000090449876 206210276 /nfs/dbraw/zinc/21/02/76/206210276.db2.gz PENKHHJSYLDYBD-GFCCVEGCSA-N -1 1 398.467 3.200 10 10 GGCEMM CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(Br)c(C)c2)ccc1O ZINC000012536038 564268074 /nfs/dbraw/zinc/26/80/74/564268074.db2.gz KEONTMLJIVMIOA-UHFFFAOYSA-N -1 1 399.266 3.222 10 10 GGCEMM Cc1cc(=O)[n-]c(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)n1 ZINC000015587378 564288948 /nfs/dbraw/zinc/28/89/48/564288948.db2.gz MZCUMSLUFHMPQW-UHFFFAOYSA-N -1 1 377.779 3.064 10 10 GGCEMM O=S(=O)(C[C@H]1CCCC1(F)F)NCc1cccc(Br)c1[O-] ZINC000296059653 565299977 /nfs/dbraw/zinc/29/99/77/565299977.db2.gz GDXOBUAHOQJIIQ-SNVBAGLBSA-N -1 1 384.242 3.010 10 10 GGCEMM CC(C)CN1C(=O)C2(CCCC2)N[C@@H]1c1cc(O)cc(Br)c1[O-] ZINC000170650347 565384943 /nfs/dbraw/zinc/38/49/43/565384943.db2.gz RWXQWIYGHGEZLO-HNNXBMFYSA-N -1 1 383.286 3.260 10 10 GGCEMM Cc1cc(C(=O)NCc2cccc(Br)c2[O-])c(C)n1[C@H]1CCOC1 ZINC000529168169 567493013 /nfs/dbraw/zinc/49/30/13/567493013.db2.gz DFTMHKFUCFQFMS-AWEZNQCLSA-N -1 1 393.281 3.464 10 10 GGCEMM C[C@H]1CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc2S1 ZINC000015730897 570222769 /nfs/dbraw/zinc/22/27/69/570222769.db2.gz XOZFAQITCAPXIE-JTQLQIEISA-N -1 1 392.458 3.039 10 10 GGCEMM C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc2S1 ZINC000015730896 570222996 /nfs/dbraw/zinc/22/29/96/570222996.db2.gz XOZFAQITCAPXIE-SNVBAGLBSA-N -1 1 392.458 3.039 10 10 GGCEMM Cc1cc(C)c(NC(=O)CN(C)Cc2cc(=O)oc3cc([O-])c(O)cc23)c(C)c1 ZINC000012988413 570737982 /nfs/dbraw/zinc/73/79/82/570737982.db2.gz FXYMSYCVSVQRBA-UHFFFAOYSA-N -1 1 396.443 3.200 10 10 GGCEMM COC(=O)C=C(C)Nc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000103839880 570889367 /nfs/dbraw/zinc/88/93/67/570889367.db2.gz USHVASGKGUJVPB-PUHIZWQHSA-N -1 1 376.416 3.009 10 10 GGCEMM Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(OCc3nnn[n-]3)cc2)cc1 ZINC001136819475 1446315530 /nfs/dbraw/zinc/31/55/30/1446315530.db2.gz NYGVQFGLBHOBJM-UHFFFAOYSA-N -1 1 388.431 3.439 10 10 GGCEMM O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003348013 206472273 /nfs/dbraw/zinc/47/22/73/206472273.db2.gz MLOWPABYBWYZKB-UHFFFAOYSA-N -1 1 391.719 3.123 10 10 GGCEMM Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1 ZINC000021537332 207231594 /nfs/dbraw/zinc/23/15/94/207231594.db2.gz MCANZQVLCWHGQH-UHFFFAOYSA-N -1 1 395.444 3.025 10 10 GGCEMM CC(C)CN1C(=O)C2(CCCC2)N[C@H]1c1cc(O)cc(Br)c1[O-] ZINC000170650344 565384196 /nfs/dbraw/zinc/38/41/96/565384196.db2.gz RWXQWIYGHGEZLO-OAHLLOKOSA-N -1 1 383.286 3.260 10 10 GGCEMM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(F)(F)F)c2)c1 ZINC000079075840 1409954757 /nfs/dbraw/zinc/95/47/57/1409954757.db2.gz WAUKEDMKJHQSBG-UHFFFAOYSA-N -1 1 389.351 3.307 10 10 GGCEMM O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1[S-] ZINC000101512431 136189728 /nfs/dbraw/zinc/18/97/28/136189728.db2.gz LAXDKGCPDMOVAG-FMIVXFBMSA-N -1 1 389.889 3.372 10 10 GGCEMM O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1cc2ccccc2cc1O ZINC000007989695 570348617 /nfs/dbraw/zinc/34/86/17/570348617.db2.gz VEYCGWVCKCRDHZ-UHFFFAOYSA-N -1 1 378.336 3.420 10 10 GGCEMM COc1cc(N=Cc2c(C)[n-]n(-c3nc4ccccc4[nH]3)c2=O)cc(OC)c1 ZINC000008657230 570536416 /nfs/dbraw/zinc/53/64/16/570536416.db2.gz QLLUMYBDMKJSED-WJDWOHSUSA-N -1 1 377.404 3.299 10 10 GGCEMM CCCOC(=O)c1ccc(S(=O)(=O)[N-]c2c3nonc3ccc2Cl)cc1 ZINC000225693878 570604065 /nfs/dbraw/zinc/60/40/65/570604065.db2.gz PGYCKOAQHLWVFY-UHFFFAOYSA-N -1 1 395.824 3.244 10 10 GGCEMM Cc1nc([N+](=O)[O-])c(N[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)n1C ZINC000101101403 570813267 /nfs/dbraw/zinc/81/32/67/570813267.db2.gz SCZGIWFQAPKJPK-CQSZACIVSA-N -1 1 379.848 3.072 10 10 GGCEMM COC(=O)C=C(C)Nc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000103839884 570889317 /nfs/dbraw/zinc/88/93/17/570889317.db2.gz USHVASGKGUJVPB-HGEILNGLSA-N -1 1 376.416 3.009 10 10 GGCEMM COC(=O)C=C(C)Nc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000103839887 570889584 /nfs/dbraw/zinc/88/95/84/570889584.db2.gz USHVASGKGUJVPB-CPWRVNHJSA-N -1 1 376.416 3.009 10 10 GGCEMM Cc1cc(C(=O)NC2(c3nnn[n-]3)CCCC2)c(C)n1-c1cccc(Cl)c1 ZINC000735821667 1428020565 /nfs/dbraw/zinc/02/05/65/1428020565.db2.gz SRMCYVHDRUFSOQ-UHFFFAOYSA-N -1 1 384.871 3.460 10 10 GGCEMM CCCCC[C@H](O)c1c([O-])cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O ZINC000013374820 221268416 /nfs/dbraw/zinc/26/84/16/221268416.db2.gz ZWFWVRGWGWHKBK-ZDUSSCGKSA-N -1 1 386.400 3.201 10 10 GGCEMM CC(C)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000027532003 564355159 /nfs/dbraw/zinc/35/51/59/564355159.db2.gz PRMJHKSKWDXHTD-UHFFFAOYSA-N -1 1 383.267 3.239 10 10 GGCEMM CC(C)COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000027532003 564355160 /nfs/dbraw/zinc/35/51/60/564355160.db2.gz PRMJHKSKWDXHTD-UHFFFAOYSA-N -1 1 383.267 3.239 10 10 GGCEMM CC(C)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000027532003 564355165 /nfs/dbraw/zinc/35/51/65/564355165.db2.gz PRMJHKSKWDXHTD-UHFFFAOYSA-N -1 1 383.267 3.239 10 10 GGCEMM COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185775341 565219898 /nfs/dbraw/zinc/21/98/98/565219898.db2.gz YAXINCWIAXGRQH-TVQRCGJNSA-N -1 1 399.264 3.217 10 10 GGCEMM COCCN1C(=O)C(=Cc2cc(C)n(C3CCCC3)c2C)C(=O)[N-]C1=S ZINC000035262825 570278500 /nfs/dbraw/zinc/27/85/00/570278500.db2.gz IFZNJJXUUXMPIP-WJDWOHSUSA-N -1 1 375.494 3.333 10 10 GGCEMM O=C(NCc1ccccc1)c1cc2ccccc2c(CN2CCOCC2)c1[O-] ZINC000035587953 570402051 /nfs/dbraw/zinc/40/20/51/570402051.db2.gz NEIDFJIQECWXCY-UHFFFAOYSA-N -1 1 376.456 3.308 10 10 GGCEMM Cc1cc(C(=O)N2CCC[C@H](c3nnn[n-]3)C2)c(C)n1-c1cc(C)cc(C)c1 ZINC000765107947 1425394877 /nfs/dbraw/zinc/39/48/77/1425394877.db2.gz AHHJSTJEVFSXLD-KRWDZBQOSA-N -1 1 378.480 3.244 10 10 GGCEMM Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1C ZINC000006915808 204223528 /nfs/dbraw/zinc/22/35/28/204223528.db2.gz LNYKURDGTYXHNJ-UHFFFAOYSA-N -1 1 395.444 3.025 10 10 GGCEMM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)o2)c(C)c1 ZINC000033333105 206098450 /nfs/dbraw/zinc/09/84/50/206098450.db2.gz XTEOTHKQVHBSQI-ZROIWOOFSA-N -1 1 384.413 3.138 10 10 GGCEMM COc1ccc(N2CCN(C(=O)c3cc(Br)ccc3[O-])CC2)cc1 ZINC000008728170 136196988 /nfs/dbraw/zinc/19/69/88/136196988.db2.gz YAYFWAILUKXBFH-UHFFFAOYSA-N -1 1 391.265 3.126 10 10 GGCEMM Cc1cc(C(=O)NCc2cccc(Br)c2[O-])c(C)n1[C@@H]1CCOC1 ZINC000529168170 567492794 /nfs/dbraw/zinc/49/27/94/567492794.db2.gz DFTMHKFUCFQFMS-CQSZACIVSA-N -1 1 393.281 3.464 10 10 GGCEMM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NN(c4cccc(F)c4)C3=O)o2)cc1 ZINC000002123902 570588750 /nfs/dbraw/zinc/58/87/50/570588750.db2.gz SBYJMJYJKHOALO-GZTJUZNOSA-N -1 1 392.342 3.245 10 10 GGCEMM CCN(C(=O)[O-])c1cc2c(c(N)n1)N=C(CN(C)c1ccc(OC)cc1)[C@H](C)N2 ZINC000090449874 209114295 /nfs/dbraw/zinc/11/42/95/209114295.db2.gz PENKHHJSYLDYBD-LBPRGKRZSA-N -1 1 398.467 3.200 10 10 GGCEMM Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c(C)c1 ZINC000021537330 207230986 /nfs/dbraw/zinc/23/09/86/207230986.db2.gz YTHRCZFQYTXEJD-UHFFFAOYSA-N -1 1 395.444 3.025 10 10 GGCEMM O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000027548723 207326587 /nfs/dbraw/zinc/32/65/87/207326587.db2.gz NZOHJUYQDXCWQH-BOPFTXTBSA-N -1 1 392.342 3.245 10 10 GGCEMM Cc1nc(C)n(C[C@H]2CCC[N@@H+](Cc3cc(Br)ccc3[O-])C2)n1 ZINC000121909062 564392559 /nfs/dbraw/zinc/39/25/59/564392559.db2.gz XOLCXFPUDZWEEL-AWEZNQCLSA-N -1 1 379.302 3.275 10 10 GGCEMM O=S1(=O)CCN(c2cccc(NCc3cc(Cl)c(F)cc3[O-])c2)CC1 ZINC000294266551 565205191 /nfs/dbraw/zinc/20/51/91/565205191.db2.gz OETWPFDYKNIFJM-UHFFFAOYSA-N -1 1 384.860 3.032 10 10 GGCEMM Cc1nc([N+](=O)[O-])c(N[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)n1C ZINC000101101404 570813070 /nfs/dbraw/zinc/81/30/70/570813070.db2.gz SCZGIWFQAPKJPK-AWEZNQCLSA-N -1 1 379.848 3.072 10 10 GGCEMM Cc1ccc(N2[N-]C(=O)/C(=C\c3cc([N+](=O)[O-])cc(C)c3O)C2=O)cc1Cl ZINC000033334161 570988400 /nfs/dbraw/zinc/98/84/00/570988400.db2.gz AZRSAHABUSVDJX-VGOFMYFVSA-N -1 1 387.779 3.032 10 10 GGCEMM CCc1ccccc1OCCSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000009641403 1398861787 /nfs/dbraw/zinc/86/17/87/1398861787.db2.gz LLQTTXGKVHQONV-UHFFFAOYSA-N -1 1 382.445 3.411 10 10 GGCEMM CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(CN(C)C)c1[O-] ZINC000010037806 1398873617 /nfs/dbraw/zinc/87/36/17/1398873617.db2.gz BMDCSRQGMLNDDS-UHFFFAOYSA-N -1 1 390.443 3.370 10 10 GGCEMM Cc1cc(C(=O)NC2(c3nnn[n-]3)CCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000735821758 1443627260 /nfs/dbraw/zinc/62/72/60/1443627260.db2.gz YNNUVAYGFVCJBW-UHFFFAOYSA-N -1 1 384.871 3.460 10 10 GGCEMM CCc1ccc(OCCSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1 ZINC000015732585 210166090 /nfs/dbraw/zinc/16/60/90/210166090.db2.gz WBYFOTJRZXTEIZ-UHFFFAOYSA-N -1 1 382.445 3.411 10 10 GGCEMM Cc1nc(C)n(C[C@@H]2CCC[N@@H+](Cc3cc(Br)ccc3[O-])C2)n1 ZINC000121908902 564392160 /nfs/dbraw/zinc/39/21/60/564392160.db2.gz XOLCXFPUDZWEEL-CQSZACIVSA-N -1 1 379.302 3.275 10 10 GGCEMM COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185775361 565219927 /nfs/dbraw/zinc/21/99/27/565219927.db2.gz YAXINCWIAXGRQH-NOZJJQNGSA-N -1 1 399.264 3.217 10 10 GGCEMM Cc1nc2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)ccc2[nH]1 ZINC000101536409 570826476 /nfs/dbraw/zinc/82/64/76/570826476.db2.gz DTXDJKLZPQPXLV-NTEUORMPSA-N -1 1 395.806 3.104 10 10 GGCEMM COc1cc(C)ccc1OCCSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000009641399 1398861775 /nfs/dbraw/zinc/86/17/75/1398861775.db2.gz DQMOAJSHQKCQGG-UHFFFAOYSA-N -1 1 398.444 3.166 10 10 GGCEMM Cc1cc(C(=O)CSc2nc(N)cc(=O)[n-]2)c(C)n1-c1cc(C)cc(C)c1 ZINC000013113342 221261705 /nfs/dbraw/zinc/26/17/05/221261705.db2.gz WLMCCWUYPAXSNJ-UHFFFAOYSA-N -1 1 382.489 3.351 10 10 GGCEMM CCN1C(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)[N-]C1=S ZINC000033922925 221796700 /nfs/dbraw/zinc/79/67/00/221796700.db2.gz GLCLOBFGCUYLJI-WZUFQYTHSA-N -1 1 378.251 3.417 10 10 GGCEMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C)sc2C)cc1C ZINC000055668486 564628185 /nfs/dbraw/zinc/62/81/85/564628185.db2.gz GFSSCSNEYAFNAQ-UHFFFAOYSA-N -1 1 388.536 3.236 10 10 GGCEMM COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185775380 565220469 /nfs/dbraw/zinc/22/04/69/565220469.db2.gz YAXINCWIAXGRQH-ZANVPECISA-N -1 1 399.264 3.217 10 10 GGCEMM COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000185775399 565220671 /nfs/dbraw/zinc/22/06/71/565220671.db2.gz YAXINCWIAXGRQH-RNCFNFMXSA-N -1 1 399.264 3.217 10 10 GGCEMM O=S(=O)(C[C@@H]1CCCC1(F)F)NCc1cccc(Br)c1[O-] ZINC000296059647 565300148 /nfs/dbraw/zinc/30/01/48/565300148.db2.gz GDXOBUAHOQJIIQ-JTQLQIEISA-N -1 1 384.242 3.010 10 10 GGCEMM O=C(NCc1cccc(Br)c1[O-])c1cnn(CCC(F)(F)F)c1 ZINC000277404731 565494506 /nfs/dbraw/zinc/49/45/06/565494506.db2.gz BQSZSYCKFKBCAT-UHFFFAOYSA-N -1 1 392.175 3.234 10 10 GGCEMM O=C(CSc1nc2ccccc2s1)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008561620 570534519 /nfs/dbraw/zinc/53/45/19/570534519.db2.gz GROKGBQHUHRZQR-UHFFFAOYSA-N -1 1 382.470 3.255 10 10 GGCEMM