smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccc(-n2cc[nH+]c2)cc1 ZINC000030866311 539892608 /nfs/dbraw/zinc/89/26/08/539892608.db2.gz FFDKJRZDGPHPPD-UHFFFAOYSA-N 0 2 370.434 2.174 40 0 FEABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000145513192 206139239 /nfs/dbraw/zinc/13/92/39/206139239.db2.gz ODCGOPKGSWRTFB-UHFFFAOYSA-N 0 2 367.354 2.184 40 0 FEABLN O=C([O-])C1CC[NH+]([C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)CC1 ZINC000018063865 206324750 /nfs/dbraw/zinc/32/47/50/206324750.db2.gz XODUKWNSIFACGY-ZDUSSCGKSA-N 0 2 371.220 2.422 40 0 FEABLN O=C([O-])CNc1nc(NCc2cccc(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329039117 553869776 /nfs/dbraw/zinc/86/97/76/553869776.db2.gz RVMFTGGENXZABM-UHFFFAOYSA-N 0 2 352.369 2.235 40 0 FEABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4cc(C)no4)C3)cc2n1 ZINC000100138236 543024588 /nfs/dbraw/zinc/02/45/88/543024588.db2.gz IWZIDEZZKHQBER-LBPRGKRZSA-N 0 2 355.398 2.314 40 0 FEABLN C[C@H](NC(=O)c1ccncc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769363 543025952 /nfs/dbraw/zinc/02/59/52/543025952.db2.gz QWPLVTOYVKOPEW-LBPRGKRZSA-N 0 2 367.409 2.215 40 0 FEABLN COC(=O)CSc1nn2c(nc(-c3ccc(Cl)cc3)cc2=O)[nH]1 ZINC000010338653 263365277 /nfs/dbraw/zinc/36/52/77/263365277.db2.gz VDSXNUNALFCEDS-UHFFFAOYSA-N 0 2 350.787 2.003 40 0 FEABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N1c2ccccc2C[C@@H]1C ZINC000225875778 548744378 /nfs/dbraw/zinc/74/43/78/548744378.db2.gz QILYMXPTZULVLW-VIFPVBQESA-N 0 2 351.453 2.414 40 0 FEABLN O=C([O-])c1ccc(C[N@@H+]2CCO[C@](CO)(Cc3ccccc3F)C2)cc1 ZINC000585276221 570489059 /nfs/dbraw/zinc/48/90/59/570489059.db2.gz DUBBYTOQDMNYDD-HXUWFJFHSA-N 0 2 359.397 2.330 40 0 FEABLN O=C([O-])c1ccc(C[N@H+]2CCO[C@](CO)(Cc3ccccc3F)C2)cc1 ZINC000585276221 570489062 /nfs/dbraw/zinc/48/90/62/570489062.db2.gz DUBBYTOQDMNYDD-HXUWFJFHSA-N 0 2 359.397 2.330 40 0 FEABLN O=C1NC(=O)/C(=C\c2cc(Br)cc(Br)c2O)N1 ZINC000014210772 539598940 /nfs/dbraw/zinc/59/89/40/539598940.db2.gz KBPLQCNEBFZOQO-FARCUNLSSA-N 0 2 361.977 2.098 40 0 FEABLN O=C([O-])[C@@H](CC(=O)Nc1ccc(OC(F)F)cc1)[NH2+]Cc1ccco1 ZINC000004484326 204141288 /nfs/dbraw/zinc/14/12/88/204141288.db2.gz GWZLOVFAKLPXQP-CYBMUJFWSA-N 0 2 354.309 2.453 40 0 FEABLN O=C([O-])[C@@H]1[C@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000006699656 204261202 /nfs/dbraw/zinc/26/12/02/204261202.db2.gz ARQDFFWTCTZARQ-ATLSCFEFSA-N 0 2 360.429 2.217 40 0 FEABLN Cc1nc2cc([C@H]3CCCN3C(=O)[C@@H](C)n3cc[nH+]c3)[n-]n2c(=O)c1C ZINC000100138832 543024551 /nfs/dbraw/zinc/02/45/51/543024551.db2.gz QJUFVMRCRFDAIP-UKRRQHHQSA-N 0 2 354.414 2.173 40 0 FEABLN Cc1nc2cc([C@@H]3CCCN3C(=O)[C@@H](C)n3cc[nH+]c3)[n-]n2c(=O)c1C ZINC000100138828 543024576 /nfs/dbraw/zinc/02/45/76/543024576.db2.gz QJUFVMRCRFDAIP-HIFRSBDPSA-N 0 2 354.414 2.173 40 0 FEABLN COc1ccc(NC(=O)c2sc(NS(C)(=O)=O)nc2C)c(OC)c1 ZINC000225878130 548744507 /nfs/dbraw/zinc/74/45/07/548744507.db2.gz YACOCZFARSHLKL-UHFFFAOYSA-N 0 2 371.440 2.093 40 0 FEABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cnccn4)C3)[nH]n2c1=O ZINC000012134703 539546132 /nfs/dbraw/zinc/54/61/32/539546132.db2.gz MYFXTQVIPPYYGC-CYBMUJFWSA-N 0 2 366.425 2.116 40 0 FEABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc([C@H]2CCc3nncn3C2)cc1 ZINC000019699165 539665340 /nfs/dbraw/zinc/66/53/40/539665340.db2.gz KUOLFBQLCRVHAI-AWEZNQCLSA-N 0 2 373.438 2.414 40 0 FEABLN O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(O)=C1CCCS1(=O)=O ZINC000005812080 204226141 /nfs/dbraw/zinc/22/61/41/204226141.db2.gz SCNKRRYBFZWKTM-SNVBAGLBSA-N 0 2 369.748 2.444 40 0 FEABLN CC[C@@H](OC)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 ZINC000255187528 132294390 /nfs/dbraw/zinc/29/43/90/132294390.db2.gz FEFZJPGXCRTGFM-MRXNPFEDSA-N 0 2 364.373 2.230 40 0 FEABLN CCn1cc(CCC(=O)N[C@@H](C)c2cc(=O)n3[nH]c(C)cc3n2)c(C)n1 ZINC000100217856 543024648 /nfs/dbraw/zinc/02/46/48/543024648.db2.gz WHZFYTMXTPKZSA-ZDUSSCGKSA-N 0 2 356.430 2.078 40 0 FEABLN COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1C ZINC000223260906 548718575 /nfs/dbraw/zinc/71/85/75/548718575.db2.gz BVHNYHYCYFWXCH-UHFFFAOYSA-N 0 2 369.468 2.271 40 0 FEABLN C[C@H]1CCc2c(N3CCC[C@@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000021986084 539690781 /nfs/dbraw/zinc/69/07/81/539690781.db2.gz OOZLYRJGBGUXJY-WDEREUQCSA-N 0 2 360.385 2.307 40 0 FEABLN Cc1c(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)cnn1C(F)F ZINC000019553124 263374699 /nfs/dbraw/zinc/37/46/99/263374699.db2.gz WLMSYYQLUGDTMI-UHFFFAOYSA-N 0 2 368.369 2.183 40 0 FEABLN Cc1cc2c(cc1C)C[NH+](CC(=O)N/N=C/c1ccc(C(=O)[O-])cc1)C2 ZINC000008336790 539484092 /nfs/dbraw/zinc/48/40/92/539484092.db2.gz XMPMFLKHWMZQIQ-ZVBGSRNCSA-N 0 2 351.406 2.468 40 0 FEABLN CCc1c(C)nn2c1[nH]c([C@H]1CCN(C(=O)CCc3ccno3)C1)cc2=O ZINC000012276422 539552372 /nfs/dbraw/zinc/55/23/72/539552372.db2.gz PPWHTINJVWPIPI-ZDUSSCGKSA-N 0 2 369.425 2.242 40 0 FEABLN CCc1c(C)[nH]n2c1nc([C@H]1CCN(C(=O)CCc3ccno3)C1)cc2=O ZINC000012276422 539552376 /nfs/dbraw/zinc/55/23/76/539552376.db2.gz PPWHTINJVWPIPI-ZDUSSCGKSA-N 0 2 369.425 2.242 40 0 FEABLN Cc1cc2nc(C[C@@H](NC(=O)c3cnccn3)c3ccccc3)cc(=O)n2[nH]1 ZINC000019130063 539652379 /nfs/dbraw/zinc/65/23/79/539652379.db2.gz DYLCESBEAVCSKT-MRXNPFEDSA-N 0 2 374.404 2.247 40 0 FEABLN COc1ccc(OC)c(NC(=O)c2sc(NS(C)(=O)=O)nc2C)c1 ZINC000225878151 548745188 /nfs/dbraw/zinc/74/51/88/548745188.db2.gz HHAKNTRQVHGUAA-UHFFFAOYSA-N 0 2 371.440 2.093 40 0 FEABLN Cn1cnnc1[C@H]1CCC[N@@H+]1Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257283030 549723813 /nfs/dbraw/zinc/72/38/13/549723813.db2.gz OWLMTYJESAGQKQ-MRXNPFEDSA-N 0 2 352.398 2.036 40 0 FEABLN Cn1cnnc1[C@H]1CCC[N@H+]1Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257283030 549723818 /nfs/dbraw/zinc/72/38/18/549723818.db2.gz OWLMTYJESAGQKQ-MRXNPFEDSA-N 0 2 352.398 2.036 40 0 FEABLN Cc1cc(=O)n2[nH]c([C@@H]3CCN(C(=O)Cc4ccccc4F)C3)cc2n1 ZINC000013225671 539585111 /nfs/dbraw/zinc/58/51/11/539585111.db2.gz NIWVCEJKCTUSSU-CQSZACIVSA-N 0 2 354.385 2.441 40 0 FEABLN Cc1nc(Nc2nncs2)cc([C@H]2CCCN2C(=O)c2cnccn2)n1 ZINC000072360268 541801893 /nfs/dbraw/zinc/80/18/93/541801893.db2.gz RMOCILULGRARSG-CYBMUJFWSA-N 0 2 368.426 2.147 40 0 FEABLN CCOc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 ZINC000041573608 205091215 /nfs/dbraw/zinc/09/12/15/205091215.db2.gz VGHKQLNPFZBGNI-UHFFFAOYSA-N 0 2 369.468 2.353 40 0 FEABLN CC[C@@H](C)NC(=O)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1 ZINC000005059036 206188889 /nfs/dbraw/zinc/18/88/89/206188889.db2.gz TYMHCEGXFWXOQX-SECBINFHSA-N 0 2 360.805 2.157 40 0 FEABLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccn3)no2)cc1 ZINC000015675034 206315258 /nfs/dbraw/zinc/31/52/58/206315258.db2.gz NAGUKWJAVBPARZ-ZBFHGGJFSA-N 0 2 366.377 2.138 40 0 biogenic,in-vitro FEABLN O=C([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccccn3)no2)cc1 ZINC000015675034 206315261 /nfs/dbraw/zinc/31/52/61/206315261.db2.gz NAGUKWJAVBPARZ-ZBFHGGJFSA-N 0 2 366.377 2.138 40 0 biogenic,in-vitro FEABLN O=C([O-])CNc1nc(NCc2ccc(Cl)cc2)cc(-c2cccnc2)[nH+]1 ZINC000329071820 553875180 /nfs/dbraw/zinc/87/51/80/553875180.db2.gz ZSWRYMQFWWTSMP-UHFFFAOYSA-N 0 2 369.812 2.144 40 0 FEABLN O=C(C[C@@H](c1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O)c1cccs1 ZINC000001085940 539337710 /nfs/dbraw/zinc/33/77/10/539337710.db2.gz RRSHPNNGXLNXGY-NSHDSACASA-N 0 2 358.444 2.252 40 0 FEABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000003189351 539361170 /nfs/dbraw/zinc/36/11/70/539361170.db2.gz SFEPWBVYIRQUKR-XNTDXEJSSA-N 0 2 367.317 2.270 40 0 FEABLN CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(OC)c2)s1 ZINC000145594152 206139386 /nfs/dbraw/zinc/13/93/86/206139386.db2.gz CSWRNAPVHNRXDJ-UHFFFAOYSA-N 0 2 361.470 2.468 40 0 FEABLN CCc1cc(C(=O)N2CCC(c3cc(=O)n4[nH]c(C)cc4n3)CC2)on1 ZINC000257341783 549728844 /nfs/dbraw/zinc/72/88/44/549728844.db2.gz ZLYDPBPSWOPEGW-UHFFFAOYSA-N 0 2 355.398 2.314 40 0 FEABLN CCc1cc(C(=O)N2CCC(c3cc(=O)n4[nH]c(C)cc4n3)CC2)no1 ZINC000257212238 209965092 /nfs/dbraw/zinc/96/50/92/209965092.db2.gz CCMCMQRFOITBDX-UHFFFAOYSA-N 0 2 355.398 2.314 40 0 FEABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(NC(C)=O)c2)c1 ZINC000145530166 209381086 /nfs/dbraw/zinc/38/10/86/209381086.db2.gz QTNCZGQLVSHIDR-UHFFFAOYSA-N 0 2 366.370 2.372 40 0 FEABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(OC)cc2OC)c1 ZINC000063147456 541158395 /nfs/dbraw/zinc/15/83/95/541158395.db2.gz YQURWRJINZAWTA-UHFFFAOYSA-N 0 2 369.370 2.430 40 0 FEABLN O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000006699657 207155016 /nfs/dbraw/zinc/15/50/16/207155016.db2.gz ARQDFFWTCTZARQ-FZCLSBEQSA-N 0 2 360.429 2.217 40 0 FEABLN CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000223317054 548717750 /nfs/dbraw/zinc/71/77/50/548717750.db2.gz MSMQCNHMPDNUHP-UHFFFAOYSA-N 0 2 359.454 2.222 40 0 FEABLN Cc1ccc(C(=O)N2CCC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)s1 ZINC000257203341 549717977 /nfs/dbraw/zinc/71/79/77/549717977.db2.gz APOWCNHDCIICMR-LLVKDONJSA-N 0 2 353.469 2.203 40 0 FEABLN CCOCCOc1ccc(C[NH2+]C[C@@]2(O)CCN(c3cccc[nH+]3)C2)cc1 ZINC000585270527 570485100 /nfs/dbraw/zinc/48/51/00/570485100.db2.gz LTYXXXHNSTVGRX-NRFANRHFSA-N 0 2 371.481 2.228 40 0 FEABLN CCOC(=O)c1sc([N-]c2nc(NC3CC3)[nH+]c(N(C)C)n2)nc1C ZINC000005051190 539401685 /nfs/dbraw/zinc/40/16/85/539401685.db2.gz CEQOUJYHAXGSEY-UHFFFAOYSA-N 0 2 363.447 2.197 40 0 FEABLN Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)N1CC[NH+](C)CC1 ZINC000059605642 540864907 /nfs/dbraw/zinc/86/49/07/540864907.db2.gz VELKIBJYNVZEJI-UHFFFAOYSA-N 0 2 366.425 2.366 40 0 FEABLN Cc1nc2cc([C@H]3CCCN(C(=O)CCn4cc[nH+]c4)C3)[n-]n2c(=O)c1C ZINC000100137735 209208901 /nfs/dbraw/zinc/20/89/01/209208901.db2.gz KETRCTKPIXLCIQ-HNNXBMFYSA-N 0 2 368.441 2.045 40 0 FEABLN CCc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)c4cscn4)C3)cc2n1 ZINC000012134591 207340756 /nfs/dbraw/zinc/34/07/56/207340756.db2.gz LLMUPRHHWYAVET-NSHDSACASA-N 0 2 357.439 2.474 40 0 FEABLN COc1cccc(N(C)C(=O)c2sc(NS(C)(=O)=O)nc2C)c1 ZINC000225876470 548745026 /nfs/dbraw/zinc/74/50/26/548745026.db2.gz GCFGXGAMZXRFBX-UHFFFAOYSA-N 0 2 355.441 2.108 40 0 FEABLN O=C(CC1(O)CCCCC1)N1CCC(c2cc(=O)n3[nH]ccc3n2)CC1 ZINC000257211113 549717576 /nfs/dbraw/zinc/71/75/76/549717576.db2.gz BXNSSWOSDQSRNQ-UHFFFAOYSA-N 0 2 358.442 2.226 40 0 FEABLN O=C1CCN[C@@H](c2cc(Br)c(O)c(Br)c2)N1 ZINC000408736845 558689177 /nfs/dbraw/zinc/68/91/77/558689177.db2.gz JCGKHUGOBONNNS-SNVBAGLBSA-N 0 2 350.010 2.025 40 0 FEABLN O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000013320695 539586103 /nfs/dbraw/zinc/58/61/03/539586103.db2.gz XULZDKXICHYGDJ-MVJTYMMSSA-N 0 2 360.429 2.217 40 0 FEABLN CCc1ccc(CCOc2ccc(C[C@@]3(O)SC(=O)NC3=O)cc2)nc1 ZINC000022061089 539691557 /nfs/dbraw/zinc/69/15/57/539691557.db2.gz HDKWBDGQTUQSTO-LJQANCHMSA-N 0 2 372.446 2.480 40 0 in-vitro FEABLN CCc1nn2c([nH]c([C@H]3CCN(C(=O)c4cscn4)C3)cc2=O)c1C ZINC000100147044 209210277 /nfs/dbraw/zinc/21/02/77/209210277.db2.gz IPFCMLMIBBQUPD-NSHDSACASA-N 0 2 357.439 2.392 40 0 FEABLN CCc1[nH]n2c(nc([C@H]3CCN(C(=O)c4cscn4)C3)cc2=O)c1C ZINC000100147044 209210280 /nfs/dbraw/zinc/21/02/80/209210280.db2.gz IPFCMLMIBBQUPD-NSHDSACASA-N 0 2 357.439 2.392 40 0 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