smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)CS/C1=N/c1cccc(C(=O)[O-])c1 ZINC000061966155 285172147 /nfs/dbraw/zinc/17/21/47/285172147.db2.gz LXICUSMHTMYZAS-OUKQBFOZSA-N -1 0 264.306 1.968 40 30 CDEBRM C/C(C(=O)[O-])=C(\C)C(=O)NC1(C#N)CCCCC1 ZINC000035572180 277732088 /nfs/dbraw/zinc/73/20/88/277732088.db2.gz GTJBDXXURSIWBY-KTKRTIGZSA-N -1 0 250.298 1.750 40 30 CDEBRM Cc1csc(C(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)c1 ZINC000225680734 375181122 /nfs/dbraw/zinc/18/11/22/375181122.db2.gz ZIGNTOBVHIIQIB-UHFFFAOYSA-N -1 0 299.355 1.815 40 30 CDEBRM CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-] ZINC000218021076 375778108 /nfs/dbraw/zinc/77/81/08/375778108.db2.gz MAGZZDGIZDVTJF-GMXVVIOVSA-N -1 0 279.317 1.182 40 30 CDEBRM CC1(C)[C@H]2CC[C@]1(C)C(=Nn1c(=O)[n-][nH]c1=O)C2 ZINC000004293650 390151604 /nfs/dbraw/zinc/15/16/04/390151604.db2.gz MYCBONMUZGRJKP-NCBZUEROSA-N -1 0 250.302 1.327 40 30 CDEBRM COC(=O)C(C#N)=C([O-])c1cccc(Br)c1 ZINC000103599896 390436059 /nfs/dbraw/zinc/43/60/59/390436059.db2.gz YGMYESQOQRRUFN-VIFPVBQESA-N -1 0 282.093 1.945 40 30 CDEBRM N#CCCn1cc(C(=O)[O-])c(-c2ccc3c(c2)OCCO3)n1 ZINC000005000363 170052595 /nfs/dbraw/zinc/05/25/95/170052595.db2.gz KVYWUZCBSSXADE-UHFFFAOYSA-N -1 0 299.286 1.933 40 30 CDEBRM C=C(Cl)COC(=O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2 ZINC000005816971 170142732 /nfs/dbraw/zinc/14/27/32/170142732.db2.gz JDQQHYBAWBPWFX-SGIHWFKDSA-N -1 0 256.685 1.805 40 30 CDEBRM COc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nnc2C)c1[O-] ZINC000036623614 356419173 /nfs/dbraw/zinc/41/91/73/356419173.db2.gz NYPFXCNLWAKHAK-AWNIVKPZSA-N -1 0 291.267 1.400 40 30 CDEBRM C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000409130212 363919026 /nfs/dbraw/zinc/91/90/26/363919026.db2.gz MCXKOXNKJRECGY-JXMROGBWSA-N -1 0 289.247 1.379 40 30 CDEBRM COCCn1c(C)cc(/C=N/OCC(=O)[O-])c1C ZINC000226033035 189768693 /nfs/dbraw/zinc/76/86/93/189768693.db2.gz NEZYQTBNOQPVAK-NTUHNPAUSA-N -1 0 254.286 1.186 40 30 CDEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NC(N)=S ZINC000408723549 260029009 /nfs/dbraw/zinc/02/90/09/260029009.db2.gz ZKRAIGIBCIHVFR-UHFFFAOYSA-N -1 0 260.322 1.549 40 30 CDEBRM CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)C#N ZINC001554503609 964981519 /nfs/dbraw/zinc/98/15/19/964981519.db2.gz QOBGPPGCBOYUGN-RVDMUPIBSA-N -1 0 290.235 1.018 40 30 CDEBRM C=CCNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C(=O)[O-] ZINC000256047961 346762081 /nfs/dbraw/zinc/76/20/81/346762081.db2.gz PREPPYMFRWOKNV-UHFFFAOYSA-N -1 0 289.251 1.472 40 30 CDEBRM C=C(C(=O)[O-])[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@H]1O ZINC000252507097 290817725 /nfs/dbraw/zinc/81/77/25/290817725.db2.gz XZYBSTWAAUDUQG-OHXZTIEFSA-N -1 0 264.321 1.940 40 30 biogenic,in-vitro CDEBRM CC[C@@]1(C)NC(=O)N(N=Cc2ccccc2O)C1=O ZINC000003528038 358545802 /nfs/dbraw/zinc/54/58/02/358545802.db2.gz LODIGOARRIKPSG-SJWLEHQBSA-N -1 0 261.281 1.447 40 30 CDEBRM CC(C)Cn1cc(C#Cc2cnn(C)c2)c(C(=O)[O-])n1 ZINC000096525719 390539897 /nfs/dbraw/zinc/53/98/97/390539897.db2.gz OFMHMGOCBPSKPH-UHFFFAOYSA-N -1 0 272.308 1.371 40 30 CDEBRM CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C(=O)[O-] ZINC000242687507 391944795 /nfs/dbraw/zinc/94/47/95/391944795.db2.gz UKJIGIUCXNWESK-WZRBSPASSA-N -1 0 297.307 1.321 40 30 CDEBRM Cc1nc(Nc2cnn(C(C)(C)C(=O)[O-])c2)ccc1C#N ZINC000595979307 343209710 /nfs/dbraw/zinc/20/97/10/343209710.db2.gz SDDDTWRKDOZSCE-UHFFFAOYSA-N -1 0 285.307 1.443 40 30 CDEBRM Cc1ccc(CCC(=O)[N-]S(=O)(=O)N2CCCC2)o1 ZINC000080283805 359700603 /nfs/dbraw/zinc/70/06/03/359700603.db2.gz MLBDBPSQQTYVNH-UHFFFAOYSA-N -1 0 286.353 1.818 40 30 CDEBRM C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)N1C ZINC000408930435 363700389 /nfs/dbraw/zinc/70/03/89/363700389.db2.gz XANPUMRNDZPBPE-DWYCGCGSSA-N -1 0 293.304 1.832 40 30 CDEBRM COc1cc(C=NNC(N)=S)cc([N+](=O)[O-])c1[O-] ZINC000001905479 364514393 /nfs/dbraw/zinc/51/43/93/364514393.db2.gz RPAHDJKKQFDDKA-NYYWCZLTSA-N -1 0 270.270 1.097 40 30 CDEBRM Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218246093 189713858 /nfs/dbraw/zinc/71/38/58/189713858.db2.gz AZPGEQBGEKJDGS-GVXVVHGQSA-N -1 0 279.317 1.100 40 30 CDEBRM CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(=O)[O-] ZINC000218350130 367261528 /nfs/dbraw/zinc/26/15/28/367261528.db2.gz OAEXGJZQVNPESP-CKYFFXLPSA-N -1 0 299.735 1.445 40 30 CDEBRM C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC ZINC000217409009 372055534 /nfs/dbraw/zinc/05/55/34/372055534.db2.gz RIXUJTGOTLEDDM-UHFFFAOYSA-N -1 0 284.337 1.281 40 30 CDEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000003067491 169852133 /nfs/dbraw/zinc/85/21/33/169852133.db2.gz SGOGBFPIBRAWFU-UHFFFAOYSA-N -1 0 272.260 1.001 40 30 CDEBRM Cc1cc(=O)[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2[O-])n1 ZINC000058992161 301068166 /nfs/dbraw/zinc/06/81/66/301068166.db2.gz YUNDSBNOLHOGKA-MLPAPPSSSA-N -1 0 289.251 1.138 40 30 CDEBRM CCOc1cc(OC)ccc1C(=O)CC(=O)C(=O)[O-] ZINC000106679492 186131652 /nfs/dbraw/zinc/13/16/52/186131652.db2.gz ZLVMRESJAJZUEZ-XFFZJAGNSA-N -1 0 266.249 1.803 40 30 CDEBRM CO/N=C1\c2sccc2[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1O ZINC000038807303 356966324 /nfs/dbraw/zinc/96/63/24/356966324.db2.gz AIOAAHDGQGMRHM-MSRXKCSFSA-N -1 0 294.254 1.193 40 30 CDEBRM CCOC(=O)C(Cc1nc2ccccc2[nH]c1=O)=N[O-] ZINC000104058263 358943880 /nfs/dbraw/zinc/94/38/80/358943880.db2.gz GAAZLBOKNKDCQB-WJDWOHSUSA-N -1 0 275.264 1.271 40 30 CDEBRM N#CCn1nc(-c2ccccc2)cc(C(=O)[O-])c1=O ZINC000225962476 359636430 /nfs/dbraw/zinc/63/64/30/359636430.db2.gz JUSFNNGTPVPLAO-UHFFFAOYSA-N -1 0 255.233 1.132 40 30 CDEBRM COc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)ccc1OCC#N ZINC000408983757 363778916 /nfs/dbraw/zinc/77/89/16/363778916.db2.gz CGMNYVSZHQZUCO-SKDRFNHKSA-N -1 0 294.332 1.386 40 30 CDEBRM CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)[O-] ZINC000218020824 189713475 /nfs/dbraw/zinc/71/34/75/189713475.db2.gz MAGZZDGIZDVTJF-NQBHXWOUSA-N -1 0 279.317 1.182 40 30 CDEBRM CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C(=O)[O-] ZINC000218349590 375818277 /nfs/dbraw/zinc/81/82/77/375818277.db2.gz BKGSAIRBVMOVCZ-OUCADQQQSA-N -1 0 293.344 1.490 40 30 CDEBRM CSc1ncnc(N2CCC(C(=O)[O-])CC2)c1C#N ZINC000070451491 361969725 /nfs/dbraw/zinc/96/97/25/361969725.db2.gz TVQKTOJSZPINJH-UHFFFAOYSA-N -1 0 278.337 1.371 40 30 CDEBRM Cc1cc(Br)cc2c1NC(=O)/C2=N/[O-] ZINC000004737930 301070287 /nfs/dbraw/zinc/07/02/87/301070287.db2.gz GLLVNVSEYYZYNK-UHFFFAOYSA-N -1 0 255.071 1.888 40 30 CDEBRM N#CC1=C([O-])NC(=S)N[C@H]1c1ccc2c(c1)CCC2 ZINC000017124984 356454671 /nfs/dbraw/zinc/45/46/71/356454671.db2.gz FHKACPDLPRVAKK-RYUDHWBXSA-N -1 0 271.345 1.360 40 30 CDEBRM COc1cc(C(=O)/C(C)=N/[O-])cc(OC)c1OC ZINC000017430585 356460371 /nfs/dbraw/zinc/46/03/71/356460371.db2.gz GDDFFGKJUWENRF-NTUHNPAUSA-N -1 0 253.254 1.745 40 30 CDEBRM COCCS(=O)(=O)[N-]C(=O)c1cccc(C)c1C ZINC000078986277 374748227 /nfs/dbraw/zinc/74/82/27/374748227.db2.gz PUNWZCIAKSPKKG-UHFFFAOYSA-N -1 0 271.338 1.584 40 30 CDEBRM CCN(CC)C(=O)[C@@H](C)O/N=C/c1ccccc1O ZINC000003267943 375612636 /nfs/dbraw/zinc/61/26/36/375612636.db2.gz DMWWTIBNNAPMPN-HGLKBHAMSA-N -1 0 264.325 2.000 40 30 CDEBRM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1cnn(C)c1 ZINC000078556570 390278926 /nfs/dbraw/zinc/27/89/26/390278926.db2.gz HDQXDVMUXCEBRG-VHSXEESVSA-N -1 0 271.342 1.218 40 30 CDEBRM COC(=O)C(C#N)=C([O-])c1cccc(Br)c1 ZINC000103599902 391481686 /nfs/dbraw/zinc/48/16/86/391481686.db2.gz YGMYESQOQRRUFN-SECBINFHSA-N -1 0 282.093 1.945 40 30 CDEBRM CS(=O)(=O)[N-]C(=O)c1ccc(F)c(Br)c1 ZINC000076758252 177086528 /nfs/dbraw/zinc/08/65/28/177086528.db2.gz VPKHLBPNKKZMCY-UHFFFAOYSA-N -1 0 296.117 1.852 40 30 CDEBRM COc1ccc(C(=O)CC(=O)C(=O)[O-])c(OC)c1 ZINC000106679721 186131572 /nfs/dbraw/zinc/13/15/72/186131572.db2.gz DQQYXONEQJKBBB-POHAHGRESA-N -1 0 252.222 1.413 40 30 CDEBRM NC(=S)N/N=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000033248938 356797233 /nfs/dbraw/zinc/79/72/33/356797233.db2.gz YAAQQGFFRHANNZ-CHHVJCJISA-N -1 0 289.316 1.812 40 30 CDEBRM C=CCN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O ZINC000409142486 363931607 /nfs/dbraw/zinc/93/16/07/363931607.db2.gz LOWSVZSZOZZEMQ-VQHVLOKHSA-N -1 0 289.247 1.379 40 30 CDEBRM O=C([O-])[C@H]1CCCCN1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000017430711 304176565 /nfs/dbraw/zinc/17/65/65/304176565.db2.gz XPZFKZJARYVLNQ-ZMTLZGASSA-N -1 0 277.280 1.868 40 30 CDEBRM CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(Cl)cc1 ZINC000096524682 390539960 /nfs/dbraw/zinc/53/99/60/390539960.db2.gz RALWXCYMHXKKQT-IMTQZCPYSA-N -1 0 291.756 1.314 40 30 CDEBRM C=CCn1nc([C@@H](C)C(=O)[O-])c2ccccc2c1=O ZINC000072209270 390616444 /nfs/dbraw/zinc/61/64/44/390616444.db2.gz BDKNROARTKZIAV-SECBINFHSA-N -1 0 258.277 1.771 40 30 CDEBRM CCOC(=O)c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000104018087 1174691302 /nfs/dbraw/zinc/69/13/02/1174691302.db2.gz NKCHAJJACWRTFE-UVTDQMKNSA-N -1 0 259.261 1.578 40 30 CDEBRM COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)ON=C2C)c1[O-] ZINC000096193235 733119813 /nfs/dbraw/zinc/11/98/13/733119813.db2.gz ULBONERXQRSAIC-WTKPLQERSA-N -1 0 278.220 1.625 40 30 CDEBRM C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccccc1C#N ZINC000409379253 230413689 /nfs/dbraw/zinc/41/36/89/230413689.db2.gz WGKDAJQBASKELD-JXFSHQFZSA-N -1 0 298.298 1.541 40 30 CDEBRM CC(CCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cn1 ZINC000017302286 356459114 /nfs/dbraw/zinc/45/91/14/356459114.db2.gz RHJUZZLQQOGUSP-KPKJPENVSA-N -1 0 252.230 1.642 40 30 CDEBRM CCC(=O)C(C(=O)OC)=C1SC(C(=O)[O-])S1 ZINC000062716047 256722757 /nfs/dbraw/zinc/72/27/57/256722757.db2.gz ZBPNHXMFXAMRJV-UHFFFAOYSA-N -1 0 262.308 1.241 40 30 CDEBRM COc1c2c(c(OC)c3c1C(=O)C(=O)C=C3[O-])OCO2 ZINC000104240396 390487908 /nfs/dbraw/zinc/48/79/08/390487908.db2.gz OMWKHIUBJWBDMP-UHFFFAOYSA-N -1 0 278.216 1.253 40 30 CDEBRM C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)[O-])[C@H]2C(=O)Nc1ccccc1C#N ZINC000409379251 392790298 /nfs/dbraw/zinc/79/02/98/392790298.db2.gz WGKDAJQBASKELD-FOCJUVANSA-N -1 0 298.298 1.541 40 30 CDEBRM CS[C@H]1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1C ZINC000062716232 392802443 /nfs/dbraw/zinc/80/24/43/392802443.db2.gz JDLLFDUUXXWZNS-LBPRGKRZSA-N -1 0 285.365 1.534 40 30 CDEBRM Cc1ccc(C(=O)C[C@H](C(=O)[O-])n2ccnc2)cc1 ZINC000006199271 170182102 /nfs/dbraw/zinc/18/21/02/170182102.db2.gz CCRABWFPDVZZEN-GFCCVEGCSA-O -1 0 259.285 1.509 40 30 CDEBRM C=CCO[C@@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1 ZINC000078442740 177341997 /nfs/dbraw/zinc/34/19/97/177341997.db2.gz WJNBKBCLDWXQRR-WDEREUQCSA-N -1 0 291.369 1.433 40 30 CDEBRM O=c1[nH][n-]c(C(F)(F)F)c1N=Nc1cccnc1 ZINC000016429953 356439479 /nfs/dbraw/zinc/43/94/79/356439479.db2.gz UAEOWIATPLOXKM-UHFFFAOYSA-N -1 0 257.175 1.738 40 30 CDEBRM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1CC#N ZINC000014607935 391217688 /nfs/dbraw/zinc/21/76/88/391217688.db2.gz JUDDMFBREOLZDL-UHFFFAOYSA-N -1 0 253.265 1.829 40 30 CDEBRM NC(=S)N/N=C/c1cccn1-c1cccc(C(=O)[O-])c1 ZINC000409099122 261136896 /nfs/dbraw/zinc/13/68/96/261136896.db2.gz SDMNONXUGQKPOA-OVCLIPMQSA-N -1 0 288.332 1.343 40 30 CDEBRM Cc1ccc(S(=O)(=O)[N-]C(=O)ON2CCCCC2)cc1 ZINC000001573830 355939988 /nfs/dbraw/zinc/93/99/88/355939988.db2.gz AQIADKCYMFHJQB-UHFFFAOYSA-N -1 0 298.364 1.811 40 30 CDEBRM CC[C@H](/C(=N/O)c1cccc(C)c1)S(C)(=O)=O ZINC000096524580 390538981 /nfs/dbraw/zinc/53/89/81/390538981.db2.gz QIOIHUPYYIHWAC-GXZRWPEMSA-N -1 0 255.339 1.997 40 30 CDEBRM NS(=O)(=O)c1ccc(/N=C2\CCC[C@H](C(=O)[O-])O2)cc1 ZINC000017354295 326852823 /nfs/dbraw/zinc/85/28/23/326852823.db2.gz KZLIPBNBVJKEOB-PIYPRNMZSA-N -1 0 298.320 1.018 40 30 CDEBRM O=[N+]([O-])C(c1cccc(Br)c1)=[N+]([O-])[O-] ZINC000095116279 1174495312 /nfs/dbraw/zinc/49/53/12/1174495312.db2.gz UXVJJIVFFLKSGK-UHFFFAOYSA-N -1 0 261.031 1.372 40 30 CDEBRM O=C1c2ccccc2C(=O)C(CN2CCOCC2)=C1[O-] ZINC000001664029 355944977 /nfs/dbraw/zinc/94/49/77/355944977.db2.gz ZWIIQVURRWWUAF-UHFFFAOYSA-N -1 0 273.288 1.210 40 30 CDEBRM COC(=O)C1=C(C)NC(=Cc2ccccc2C(=O)[O-])C1=O ZINC000058885543 359806552 /nfs/dbraw/zinc/80/65/52/359806552.db2.gz JUPBZURIXROLSG-XFFZJAGNSA-N -1 0 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