smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C ZINC000003847022 201055838 /nfs/dbraw/zinc/05/58/38/201055838.db2.gz BOJAIXICOJBWOB-AZUAARDMSA-N -1 3 346.423 3.776 40 10 EHCBHM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC(=C[O-])C(=O)O2 ZINC000104270675 204102611 /nfs/dbraw/zinc/10/26/11/204102611.db2.gz LUCOQXWMBYAVDV-IUXJNKGJSA-N -1 3 334.456 3.737 40 10 EHCBHM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC(=C[O-])C(=O)O2 ZINC000104270681 204103895 /nfs/dbraw/zinc/10/38/95/204103895.db2.gz LUCOQXWMBYAVDV-UCKHSOIPSA-N -1 3 334.456 3.737 40 10 EHCBHM Cc1cc(C)c(S(=O)(=O)[O-])cc1NN=C1C=C(C)C(=O)C=C1N ZINC000064746682 563957079 /nfs/dbraw/zinc/95/70/79/563957079.db2.gz UUECJWRVDTUDCB-ISLYRVAYSA-N -1 3 335.385 3.562 40 10 in-vitro EHCBHM O=C1N=C(Nc2ccccc2Cl)SC1=Cc1ccc(O)cc1[O-] ZINC000211054800 564129720 /nfs/dbraw/zinc/12/97/20/564129720.db2.gz SVUIDMBLFVZQGQ-VGOFMYFVSA-N -1 3 346.795 3.834 40 10 EHCBHM CC1(C)Oc2c(ccc([O-])c2CN2CCOCC2)C2=C1CCCC2 ZINC000031671826 202207987 /nfs/dbraw/zinc/20/79/87/202207987.db2.gz BSAHUOGGVKKSJD-UHFFFAOYSA-N -1 3 329.440 3.723 40 10 EHCBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc(O)c1 ZINC000016160830 201973318 /nfs/dbraw/zinc/97/33/18/201973318.db2.gz BWTURFPXSRCRLF-YBEGLDIGSA-N -1 3 327.771 3.764 40 10 EHCBHM CCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1 ZINC000041083180 564173129 /nfs/dbraw/zinc/17/31/29/564173129.db2.gz LHBVDDDFOFWTSC-JADYNCEHSA-N -1 3 342.424 3.592 40 10 EHCBHM NC(=O)N[C@@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000044137998 563926241 /nfs/dbraw/zinc/92/62/41/563926241.db2.gz FOELPESAYUHRSG-KRWDZBQOSA-N -1 3 326.783 3.957 40 10 EHCBHM CC(=Nc1ccccc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112111953 564018155 /nfs/dbraw/zinc/01/81/55/564018155.db2.gz QNOGAGCVYZOTIA-ATVHPVEESA-N -1 3 336.351 3.703 40 10 EHCBHM CC(C)CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=S ZINC000409032402 257882159 /nfs/dbraw/zinc/88/21/59/257882159.db2.gz CZGRVGHUCGKARS-SDQBBNPISA-N -1 3 327.858 3.903 40 10 EHCBHM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=C[O-])C(=O)O2 ZINC000104270688 219368186 /nfs/dbraw/zinc/36/81/86/219368186.db2.gz LUCOQXWMBYAVDV-GSUZCSPSSA-N -1 3 334.456 3.737 40 10 EHCBHM [O-]c1ccc(Cl)cc1[C@@H]1[C@H](c2ccccn2)N=C2SCCN21 ZINC000068561810 215319006 /nfs/dbraw/zinc/31/90/06/215319006.db2.gz OXUBWSGWPLEFCF-LSDHHAIUSA-N -1 3 331.828 3.641 40 10 EHCBHM CCCCCCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1 ZINC000408539199 563444402 /nfs/dbraw/zinc/44/44/02/563444402.db2.gz FPDZNASHEQVTFH-FOWTUZBSSA-N -1 3 346.452 3.752 40 10 EHCBHM CCN(CC)c1ccc([C@@H]2NN=C(c3ccccc3)S2)c([O-])c1 ZINC000059408973 564050672 /nfs/dbraw/zinc/05/06/72/564050672.db2.gz XLTIHYROSTVQMA-GOSISDBHSA-N -1 3 327.453 3.935 40 10 EHCBHM Cc1cc(N[C@H](c2cccnc2)c2ccc3cccnc3c2[O-])no1 ZINC000000038299 563212160 /nfs/dbraw/zinc/21/21/60/563212160.db2.gz IUJMZOWHMWOMAX-QGZVFWFLSA-N -1 3 332.363 3.833 40 10 EHCBHM [O-]c1ccc(Cl)cc1[C@H]1[C@H](c2ccccn2)N=C2SCCN21 ZINC000209941312 241074542 /nfs/dbraw/zinc/07/45/42/241074542.db2.gz OXUBWSGWPLEFCF-GJZGRUSLSA-N -1 3 331.828 3.641 40 10 EHCBHM CN1CCN(Cc2c([O-])ccc3c2OC(C)(C)C2=C3CCCC2)CC1 ZINC000019366410 212022766 /nfs/dbraw/zinc/02/27/66/212022766.db2.gz NZWHFNYKXPCURC-UHFFFAOYSA-N -1 3 342.483 3.638 40 10 EHCBHM Cc1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3ccccc3[O-])n2)cc1 ZINC000067898681 215245922 /nfs/dbraw/zinc/24/59/22/215245922.db2.gz AGOVVLGWMFMYGR-IBGZPJMESA-N -1 3 349.434 3.664 40 10 biogenic,in-vitro EHCBHM COc1ccc(-c2n[n-]c(C(F)(F)F)c2N=NN(C)C)cc1OC ZINC000018085051 563848176 /nfs/dbraw/zinc/84/81/76/563848176.db2.gz ZJVJCEUJDXJKSQ-XUTLUUPISA-N -1 3 343.309 3.673 40 10 EHCBHM COc1ccc(-c2[n-]nc(C(F)(F)F)c2N=NN(C)C)cc1OC ZINC000018085051 563848177 /nfs/dbraw/zinc/84/81/77/563848177.db2.gz ZJVJCEUJDXJKSQ-XUTLUUPISA-N -1 3 343.309 3.673 40 10 EHCBHM Cc1nc2cc(N=Cc3c(C)[n-]n(-c4cccc(C)c4)c3=O)ccc2[nH]1 ZINC000408530061 257898261 /nfs/dbraw/zinc/89/82/61/257898261.db2.gz INISZQCJEYVEQH-BOPFTXTBSA-N -1 3 345.406 3.898 40 10 EHCBHM Cc1nc2ccc(N=Cc3c(C)[n-]n(-c4cccc(C)c4)c3=O)cc2[nH]1 ZINC000408530061 257898263 /nfs/dbraw/zinc/89/82/63/257898263.db2.gz INISZQCJEYVEQH-BOPFTXTBSA-N -1 3 345.406 3.898 40 10 EHCBHM CN(Cc1cc(Br)ccc1[O-])C(=O)Oc1ccccc1 ZINC000003851241 210080422 /nfs/dbraw/zinc/08/04/22/210080422.db2.gz QCFUARLVDBWUAT-UHFFFAOYSA-N -1 3 336.185 3.786 40 10 EHCBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(F)cc3)c2=O)cc1 ZINC000112112185 257860097 /nfs/dbraw/zinc/86/00/97/257860097.db2.gz PEOQADQGKOOOMU-PDGQHHTCSA-N -1 3 339.370 3.943 40 10 EHCBHM C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC(=C[O-])C(=O)O2 ZINC000104270683 219367938 /nfs/dbraw/zinc/36/79/38/219367938.db2.gz LUCOQXWMBYAVDV-ADQCCIFQSA-N -1 3 334.456 3.737 40 10 EHCBHM CC(C)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@]21C ZINC000001576670 563393558 /nfs/dbraw/zinc/39/35/58/563393558.db2.gz BOJAIXICOJBWOB-UYAOXDASSA-N -1 3 346.423 3.776 40 10 EHCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(Cl)c(N)c1 ZINC000100922762 219111800 /nfs/dbraw/zinc/11/18/00/219111800.db2.gz ZQUBQHPWJMBVGU-GDNBJRDFSA-N -1 3 340.814 3.949 40 10 EHCBHM COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1[O-] ZINC000105413628 564014142 /nfs/dbraw/zinc/01/41/42/564014142.db2.gz ZNGDZIKABGNDMC-RIYZIHGNSA-N -1 3 342.782 3.860 40 10 EHCBHM COc1ccc(-c2n[n-]c(C(F)(F)F)c2N=NN(C)C)cc1OC ZINC000104119146 219348857 /nfs/dbraw/zinc/34/88/57/219348857.db2.gz ZJVJCEUJDXJKSQ-VZCXRCSSSA-N -1 3 343.309 3.673 40 10 EHCBHM COc1ccc(-c2[n-]nc(C(F)(F)F)c2N=NN(C)C)cc1OC ZINC000104119146 219348862 /nfs/dbraw/zinc/34/88/62/219348862.db2.gz ZJVJCEUJDXJKSQ-VZCXRCSSSA-N -1 3 343.309 3.673 40 10 EHCBHM CCCCc1c([O-])n2c3ccccc3c(-c3ccccc3)cn2c1=O ZINC000002027535 563418751 /nfs/dbraw/zinc/41/87/51/563418751.db2.gz ZJJCMTPBBMBVPA-QGZVFWFLSA-N -1 3 332.403 3.986 40 10 EHCBHM Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc([O-])cc2)C3=O)cc1 ZINC000000063775 209395451 /nfs/dbraw/zinc/39/54/51/209395451.db2.gz QIMAWUBWKHJTMB-UHFFFAOYSA-N -1 3 346.342 3.567 40 10 EHCBHM COc1cccc(/C=C2\SC(=S)N(c3ccccc3[O-])C2=O)c1 ZINC000005370663 563528416 /nfs/dbraw/zinc/52/84/16/563528416.db2.gz HNJHIEJDQBLHGB-GDNBJRDFSA-N -1 3 343.429 3.807 40 10 EHCBHM NC(=O)N[C@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000044137996 563926246 /nfs/dbraw/zinc/92/62/46/563926246.db2.gz FOELPESAYUHRSG-QGZVFWFLSA-N -1 3 326.783 3.957 40 10 EHCBHM COc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000112112211 564018191 /nfs/dbraw/zinc/01/81/91/564018191.db2.gz FPXCXZGUWUMBLE-PDGQHHTCSA-N -1 3 339.370 3.943 40 10 EHCBHM [O-]c1ccc(Cl)cc1[C@@H]1[C@@H](c2ccccn2)N=C2SCCN21 ZINC000209941345 241074573 /nfs/dbraw/zinc/07/45/73/241074573.db2.gz OXUBWSGWPLEFCF-HUUCEWRRSA-N -1 3 331.828 3.641 40 10 EHCBHM [O-]c1ccc(Cl)cc1[C@H]1[C@@H](c2ccccn2)N=C2SCCN21 ZINC000209941276 241075422 /nfs/dbraw/zinc/07/54/22/241075422.db2.gz OXUBWSGWPLEFCF-CABCVRRESA-N -1 3 331.828 3.641 40 10 EHCBHM CCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)SC1=S ZINC000409343506 564011806 /nfs/dbraw/zinc/01/18/06/564011806.db2.gz HWELPJBIIXEGDB-YRNVUSSQSA-N -1 3 343.857 3.665 40 10 EHCBHM CCN(CC)c1ccc([C@H]2NN=C(c3ccccc3)S2)c([O-])c1 ZINC000059408976 564050694 /nfs/dbraw/zinc/05/06/94/564050694.db2.gz XLTIHYROSTVQMA-SFHVURJKSA-N -1 3 327.453 3.935 40 10 EHCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000058850346 1043859772 /nfs/dbraw/zinc/85/97/72/1043859772.db2.gz WRGALYPCUSSESF-UHFFFAOYSA-N -1 3 326.421 3.895 40 10 EHCBHM Cc1cc(N[C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])no1 ZINC000000038298 563212125 /nfs/dbraw/zinc/21/21/25/563212125.db2.gz IUJMZOWHMWOMAX-KRWDZBQOSA-N -1 3 332.363 3.833 40 10 EHCBHM CCCCc1c([O-])n2c3ccccc3c(-c3ccccc3)cn2c1=O ZINC000001564862 563392585 /nfs/dbraw/zinc/39/25/85/563392585.db2.gz ZJJCMTPBBMBVPA-KRWDZBQOSA-N -1 3 332.403 3.986 40 10 EHCBHM