smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000101152942 495067557 /nfs/dbraw/zinc/06/75/57/495067557.db2.gz HTGRYRRTVGTDGT-HKWRFOASSA-N -1 3 372.432 3.435 40 10 FGCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccc(F)cc2)c[nH]1 ZINC000067898757 494687093 /nfs/dbraw/zinc/68/70/93/494687093.db2.gz DMVDCSHGIPMIMG-SFHVURJKSA-N -1 3 353.397 3.495 40 10 biogenic,in-vitro FGCBHM CCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccccc1[O-] ZINC000261363407 497406945 /nfs/dbraw/zinc/40/69/45/497406945.db2.gz HDAOFGXZNKTPCF-KRWDZBQOSA-O -1 3 367.454 3.317 40 10 FGCBHM Cc1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3[O-])n2)c1 ZINC000015674392 206315561 /nfs/dbraw/zinc/31/55/61/206315561.db2.gz RXRKLXJLZGSIAW-SJORKVTESA-N -1 3 351.406 3.059 40 10 biogenic,in-vitro FGCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc(OCc3ccccc3)c2)S1 ZINC000005851053 493944435 /nfs/dbraw/zinc/94/44/35/493944435.db2.gz SIZNXDSJXWBVAF-GZTJUZNOSA-N -1 3 352.415 3.372 40 10 FGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC(C)=O)S1 ZINC000408917007 499595106 /nfs/dbraw/zinc/59/51/06/499595106.db2.gz KRZIYGQNAZYSSR-WCIBSUBMSA-N -1 3 373.217 3.025 40 10 FGCBHM COc1ccc(-c2cc(CC3(NCc4ccccc4[O-])COC3)no2)cc1 ZINC000072321960 208185643 /nfs/dbraw/zinc/18/56/43/208185643.db2.gz UPNDOZYFVIOPEX-UHFFFAOYSA-N -1 3 366.417 3.157 40 10 biogenic,in-vitro FGCBHM CN1C(=O)/C(=C\c2ccc(C(=O)Nc3ccccc3[O-])cc2)SC1=S ZINC000005374794 207096681 /nfs/dbraw/zinc/09/66/81/207096681.db2.gz QXDHNGFQXGCUAK-XNTDXEJSSA-N -1 3 370.455 3.476 40 10 FGCBHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000223779991 132279977 /nfs/dbraw/zinc/27/99/77/132279977.db2.gz BMCPEMCBJCTDAL-CYBMUJFWSA-N -1 3 363.483 3.006 40 10 FGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1 ZINC000408752648 499594857 /nfs/dbraw/zinc/59/48/57/499594857.db2.gz IXWFDXLNBZDYTA-BOPFTXTBSA-N -1 3 352.415 3.372 40 10 FGCBHM O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc([O-])c21 ZINC000005124960 207082109 /nfs/dbraw/zinc/08/21/09/207082109.db2.gz HEIUNTCQZMXSDO-UHFFFAOYSA-N -1 3 359.381 3.446 40 10 FGCBHM CN1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000021673422 211320768 /nfs/dbraw/zinc/32/07/68/211320768.db2.gz ZYJAQXOCWRKZDU-LJQANCHMSA-N -1 3 368.868 3.326 40 10 FGCBHM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc2O1 ZINC000223660168 497040957 /nfs/dbraw/zinc/04/09/57/497040957.db2.gz DLGGBIXKLSJBGS-UHFFFAOYSA-N -1 3 361.419 3.320 40 10 FGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)S1 ZINC000408754660 499594789 /nfs/dbraw/zinc/59/47/89/499594789.db2.gz OHBBVNGZPJFXBO-WJDWOHSUSA-N -1 3 366.398 3.012 40 10 FGCBHM CCOc1c(Cl)cc(Cl)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000409092314 570720840 /nfs/dbraw/zinc/72/08/40/570720840.db2.gz UFCAXHGKRKWIBV-VZUCSPMQSA-N -1 3 359.234 3.499 40 10 FGCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2cccc(F)c2)c[nH]1 ZINC000072322084 494152043 /nfs/dbraw/zinc/15/20/43/494152043.db2.gz DSCVZGJJOZUSHO-SFHVURJKSA-N -1 3 353.397 3.495 40 10 biogenic,in-vitro FGCBHM Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccccc3[O-])n2)cc1F ZINC000015674328 220159283 /nfs/dbraw/zinc/15/92/83/220159283.db2.gz NOXOUTFGUHEZKM-WBVHZDCISA-N -1 3 369.396 3.198 40 10 biogenic,in-vitro FGCBHM COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc(OC)c1[O-] ZINC000009188877 494117124 /nfs/dbraw/zinc/11/71/24/494117124.db2.gz QVYMGOMXQNSEHA-GDNBJRDFSA-N -1 3 362.451 3.112 40 10 FGCBHM [O-]c1ccccc1CNC1(Cc2cc(-c3ccc(F)cc3)on2)COC1 ZINC000067897892 221303084 /nfs/dbraw/zinc/30/30/84/221303084.db2.gz MDDCDQXZZDOGDU-UHFFFAOYSA-N -1 3 354.381 3.288 40 10 biogenic,in-vitro FGCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCCCC2)cc1 ZINC000225853378 132286991 /nfs/dbraw/zinc/28/69/91/132286991.db2.gz CDUQOYWFUZFSCH-ZDUSSCGKSA-N -1 3 363.483 3.321 40 10 FGCBHM CC(=O)Nc1ccc(NC2=NC(=O)C(=Cc3ccc([O-])cc3)S2)cc1 ZINC000005372506 493926867 /nfs/dbraw/zinc/92/68/67/493926867.db2.gz PEJQGVNBJGOVSY-YBEGLDIGSA-N -1 3 353.403 3.433 40 10 FGCBHM CCCOc1c(Cl)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000409026942 570714737 /nfs/dbraw/zinc/71/47/37/570714737.db2.gz IYLSNNSAYZUIHD-JYRVWZFOSA-N -1 3 368.842 3.244 40 10 FGCBHM Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000001216248 219390399 /nfs/dbraw/zinc/39/03/99/219390399.db2.gz KIFGAJJRGLOPKT-XNTDXEJSSA-N -1 3 370.455 3.247 40 10 FGCBHM CC(C)c1nc2c(c(N3CCCC3)n1)CCN(Cc1ccccc1[O-])C2 ZINC000019453653 220257317 /nfs/dbraw/zinc/25/73/17/220257317.db2.gz LNWSWZQBPZDYFV-UHFFFAOYSA-N -1 3 352.482 3.464 40 10 FGCBHM O=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(Br)ccc1[O-] ZINC000005943797 204232712 /nfs/dbraw/zinc/23/27/12/204232712.db2.gz MGTRAFIGWKJDSE-UHFFFAOYSA-N -1 3 367.195 3.299 40 10 FGCBHM COc1ccc([C@H](NC(C)=O)c2ccc3cccnc3c2[O-])c(OC)c1 ZINC000001209795 206145727 /nfs/dbraw/zinc/14/57/27/206145727.db2.gz NSAPFXNJGCEDMF-IBGZPJMESA-N -1 3 352.390 3.183 40 10 FGCBHM COc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccccc3[O-])n2)cc1 ZINC000067898802 494687548 /nfs/dbraw/zinc/68/75/48/494687548.db2.gz YTLQCXXDOPUVRY-IBGZPJMESA-N -1 3 365.433 3.364 40 10 biogenic,in-vitro FGCBHM O=C([N-]N1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccccc1Cl ZINC000005552832 204214678 /nfs/dbraw/zinc/21/46/78/204214678.db2.gz XKXYBIMEHLHESH-WQLSENKSSA-N -1 3 363.851 3.214 40 10 FGCBHM O=C([N-]N1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)c1cccnc1 ZINC000001465305 493795522 /nfs/dbraw/zinc/79/55/22/493795522.db2.gz BCGUZLLGRGVCAW-JBZDNPHWSA-N -1 3 367.455 3.184 40 10 FGCBHM Cc1ccc(C2=NN3C(=NC(=O)/C(=C/c4ccc([O-])cc4)C3=N)S2)cc1 ZINC000004599509 493884374 /nfs/dbraw/zinc/88/43/74/493884374.db2.gz RNKSRNJHWKAPPT-BDNIKMBYSA-N -1 3 362.414 3.368 40 10 FGCBHM COc1ccc([C@H](c2ccc3cccnc3c2[O-])N2CCOCC2)cc1 ZINC000020265766 494470186 /nfs/dbraw/zinc/47/01/86/494470186.db2.gz SBZQPOWZGHEGPU-HXUWFJFHSA-N -1 3 350.418 3.371 40 10 FGCBHM CN1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000021673424 494503455 /nfs/dbraw/zinc/50/34/55/494503455.db2.gz ZYJAQXOCWRKZDU-IBGZPJMESA-N -1 3 368.868 3.326 40 10 FGCBHM CCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccccc1[O-] ZINC000261363410 497407359 /nfs/dbraw/zinc/40/73/59/497407359.db2.gz HDAOFGXZNKTPCF-QGZVFWFLSA-O -1 3 367.454 3.317 40 10 FGCBHM COc1ccc([C@@H](c2ccc3cccnc3c2[O-])N2CCOCC2)cc1 ZINC000020265770 494469734 /nfs/dbraw/zinc/46/97/34/494469734.db2.gz SBZQPOWZGHEGPU-FQEVSTJZSA-N -1 3 350.418 3.371 40 10 FGCBHM O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccc([O-])cc1 ZINC000001240649 493790261 /nfs/dbraw/zinc/79/02/61/493790261.db2.gz CBDWMOHTVDSCOP-NTEUORMPSA-N -1 3 374.418 3.078 40 10 FGCBHM CCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000409091211 570722269 /nfs/dbraw/zinc/72/22/69/570722269.db2.gz ROIQFLQPVUGZPB-IZZDOVSWSA-N -1 3 359.234 3.499 40 10 FGCBHM O=c1cc(C2CC[NH+](Cc3ccccc3[O-])CC2)nc(-c2ccccn2)[n-]1 ZINC000072392816 494162653 /nfs/dbraw/zinc/16/26/53/494162653.db2.gz GLSQQCFXEHVLTO-UHFFFAOYSA-N -1 3 362.433 3.329 40 10 FGCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCCCC2)cc1 ZINC000225853389 132286930 /nfs/dbraw/zinc/28/69/30/132286930.db2.gz CDUQOYWFUZFSCH-CYBMUJFWSA-N -1 3 363.483 3.321 40 10 FGCBHM COc1ccc([C@@H](NC(C)=O)c2ccc3cccnc3c2[O-])c(OC)c1 ZINC000001209797 209386102 /nfs/dbraw/zinc/38/61/02/209386102.db2.gz NSAPFXNJGCEDMF-LJQANCHMSA-N -1 3 352.390 3.183 40 10 FGCBHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260790482 497406364 /nfs/dbraw/zinc/40/63/64/497406364.db2.gz BMCPEMCBJCTDAL-ZDUSSCGKSA-N -1 3 363.483 3.006 40 10 FGCBHM COc1cccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccccc3[O-])n2)c1 ZINC000072322111 494151868 /nfs/dbraw/zinc/15/18/68/494151868.db2.gz UEVGAXHMWQOQOQ-IBGZPJMESA-N -1 3 365.433 3.364 40 10 biogenic,in-vitro FGCBHM COc1ccc(CN2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c([O-])c1 ZINC000072336925 494153868 /nfs/dbraw/zinc/15/38/68/494153868.db2.gz CHURFJISIMWOFF-PBHICJAKSA-N -1 3 350.422 3.014 40 10 FGCBHM COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc(Cl)c1[O-] ZINC000408936676 570701136 /nfs/dbraw/zinc/70/11/36/570701136.db2.gz HDMKPZLXWPKGEN-RIYZIHGNSA-N -1 3 370.792 3.496 40 10 FGCBHM COc1ccc(CN2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)c([O-])c1 ZINC000072336926 494153713 /nfs/dbraw/zinc/15/37/13/494153713.db2.gz CHURFJISIMWOFF-WMLDXEAASA-N -1 3 350.422 3.014 40 10 FGCBHM [O-]c1ccccc1CNC1(Cc2cc(COc3ccccc3)on2)COC1 ZINC000067898189 211279570 /nfs/dbraw/zinc/27/95/70/211279570.db2.gz KRKZJLHWCZPSBW-UHFFFAOYSA-N -1 3 366.417 3.061 40 10 biogenic,in-vitro FGCBHM [O-]c1ccc(Cl)cc1CN1CCC[C@H](c2noc(-c3cnccn3)n2)C1 ZINC000019293012 211214114 /nfs/dbraw/zinc/21/41/14/211214114.db2.gz FWXKSKYPVIHTMA-LBPRGKRZSA-N -1 3 371.828 3.265 40 10 FGCBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NC1CCCCC1 ZINC000112115361 495144558 /nfs/dbraw/zinc/14/45/58/495144558.db2.gz FVIZVYURPOHRKC-RGEXLXHISA-N -1 3 355.438 3.149 40 10 FGCBHM [O-]c1ccc(Cl)cc1CN1CCC[C@@H](c2noc(-c3cnccn3)n2)C1 ZINC000019293011 220246999 /nfs/dbraw/zinc/24/69/99/220246999.db2.gz FWXKSKYPVIHTMA-GFCCVEGCSA-N -1 3 371.828 3.265 40 10 FGCBHM CCOC(C)=c1c(=O)n(-c2ccc(C(F)(F)F)cc2)[n-]c1=CC(=O)OC ZINC000030822982 493908957 /nfs/dbraw/zinc/90/89/57/493908957.db2.gz XKZZTXJRNOTHCW-XNTDXEJSSA-N -1 3 370.327 3.282 40 10 FGCBHM O=c1cc(C2CC[NH+](Cc3ccccc3[O-])CC2)nc(-c2cccnc2)[n-]1 ZINC000072392740 494161741 /nfs/dbraw/zinc/16/17/41/494161741.db2.gz WVYYYVKNISWLJY-UHFFFAOYSA-N -1 3 362.433 3.329 40 10 FGCBHM O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccccc1[O-] ZINC000006059601 493949378 /nfs/dbraw/zinc/94/93/78/493949378.db2.gz SUQQCNZYXGCABD-NTEUORMPSA-N -1 3 374.418 3.078 40 10 FGCBHM O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1cccc([O-])c1 ZINC000001303962 219394333 /nfs/dbraw/zinc/39/43/33/219394333.db2.gz KBNXJGDVCKOKGZ-RIYZIHGNSA-N -1 3 374.418 3.078 40 10 FGCBHM O=C1[N-]C(c2ccc(Cl)cc2)=C2C(=O)NC(c3ccc(Cl)cc3)=C12 ZINC000006093360 493951411 /nfs/dbraw/zinc/95/14/11/493951411.db2.gz JNNHVXMCVRYTTN-UHFFFAOYSA-N -1 3 357.196 3.375 40 10 FGCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC ZINC000409026045 570714273 /nfs/dbraw/zinc/71/42/73/570714273.db2.gz DMSKWGGBSAYSDY-JYRVWZFOSA-N -1 3 368.842 3.244 40 10 FGCBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NC1CCCCC1 ZINC000112119212 495144776 /nfs/dbraw/zinc/14/47/76/495144776.db2.gz XVEYTFRVYKEUBD-UYRXBGFRSA-N -1 3 373.428 3.288 40 10 FGCBHM