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)n(C[C@@H](NCc2ccc(-c3cccc(Br)c3)s2)C(=O)[O-])n1 ZINC000426725751 1126083087 /nfs/dbraw/zinc/08/30/87/1126083087.db2.gz DQICCXYFOJSCNL-QGZVFWFLSA-N -1 1 434.359 4.234 20 0 IIADMM Cc1cc(C)cc(C[C@H](NCc2ncc(Br)cc2Br)C(=O)[O-])c1 ZINC000426812871 1126092241 /nfs/dbraw/zinc/09/22/41/1126092241.db2.gz SOKOGNLBNLVGSP-HNNXBMFYSA-N -1 1 442.151 4.009 20 0 IIADMM O=C([O-])[C@@H](Cn1cc(Cl)cn1)NCc1sc(Sc2ccccc2)nc1Cl ZINC001321925800 1126172136 /nfs/dbraw/zinc/17/21/36/1126172136.db2.gz WTAKPFCYXRRWSS-GFCCVEGCSA-N -1 1 429.354 4.041 20 0 IIADMM COc1ccc2sc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)c(C)c2c1 ZINC001123372353 939822667 /nfs/dbraw/zinc/82/26/67/939822667.db2.gz MIBHOGSQDFLAIV-DEOSSOPVSA-N -1 1 438.549 4.068 20 0 IIADMM CNC(=O)c1cc(Oc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)ccn1 ZINC000072174955 563165346 /nfs/dbraw/zinc/16/53/46/563165346.db2.gz UZXQEPVIDUBMKH-UHFFFAOYSA-N -1 1 433.489 4.188 20 0 IIADMM O=C([O-])[C@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(OC(F)F)cc1 ZINC000562464394 939335072 /nfs/dbraw/zinc/33/50/72/939335072.db2.gz FWVGWMUOOCOBTD-CYBMUJFWSA-N -1 1 426.326 4.049 20 0 IIADMM Cc1cc(C)n(C[C@H](NCc2ccc(-c3ccc(Br)cc3)s2)C(=O)[O-])n1 ZINC000426736731 1126084859 /nfs/dbraw/zinc/08/48/59/1126084859.db2.gz YURMFWDMZVCOIP-KRWDZBQOSA-N -1 1 434.359 4.234 20 0 IIADMM COc1cccc(C[C@H](NCc2csc(COc3ccc(Cl)cc3)n2)C(=O)[O-])c1 ZINC000426805293 1126091528 /nfs/dbraw/zinc/09/15/28/1126091528.db2.gz ABGLBKODATVGBH-IBGZPJMESA-N -1 1 432.929 4.170 20 0 IIADMM C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268813 939817977 /nfs/dbraw/zinc/81/79/77/939817977.db2.gz UFMSBENQDTWNLO-ZHRRBRCNSA-N -1 1 432.973 4.056 20 0 IIADMM O=C([O-])[C@H](Cn1cc(Cl)cn1)NCc1sc(Sc2ccccc2)nc1Cl ZINC001321925815 1126172182 /nfs/dbraw/zinc/17/21/82/1126172182.db2.gz WTAKPFCYXRRWSS-LBPRGKRZSA-N -1 1 429.354 4.041 20 0 IIADMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)cc(OC)c1OC ZINC000035064565 563089177 /nfs/dbraw/zinc/08/91/77/563089177.db2.gz LZABGCKIGMZFSG-UHFFFAOYSA-N -1 1 426.494 4.158 20 0 IIADMM C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268810 939817544 /nfs/dbraw/zinc/81/75/44/939817544.db2.gz UFMSBENQDTWNLO-AOMKIAJQSA-N -1 1 432.973 4.056 20 0 IIADMM O=C([O-])[C@@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(OC(F)F)cc1 ZINC000562464395 939335046 /nfs/dbraw/zinc/33/50/46/939335046.db2.gz FWVGWMUOOCOBTD-ZDUSSCGKSA-N -1 1 426.326 4.049 20 0 IIADMM Cc1cc(C)n(C[C@H](NCc2ccc(-c3cccc(Br)c3)s2)C(=O)[O-])n1 ZINC000426725750 1126083039 /nfs/dbraw/zinc/08/30/39/1126083039.db2.gz DQICCXYFOJSCNL-KRWDZBQOSA-N -1 1 434.359 4.234 20 0 IIADMM Cc1cc(C)n(C[C@@H](NCc2ccc(-c3ccc(Br)cc3)s2)C(=O)[O-])n1 ZINC000426736732 1126084870 /nfs/dbraw/zinc/08/48/70/1126084870.db2.gz YURMFWDMZVCOIP-QGZVFWFLSA-N -1 1 434.359 4.234 20 0 IIADMM O=C([O-])[C@@H](Cc1cccc(Br)c1)NCc1csc(COc2ccccc2)n1 ZINC000426758778 1126088366 /nfs/dbraw/zinc/08/83/66/1126088366.db2.gz UICRFVLKWWDBQS-GOSISDBHSA-N -1 1 447.354 4.270 20 0 IIADMM COc1cccc(C[C@@H](NCc2csc(COc3ccc(Cl)cc3)n2)C(=O)[O-])c1 ZINC000426805294 1126091532 /nfs/dbraw/zinc/09/15/32/1126091532.db2.gz ABGLBKODATVGBH-LJQANCHMSA-N -1 1 432.929 4.170 20 0 IIADMM O=C([O-])[C@@H](Cc1cc(Cl)cc(Cl)c1)NCc1cn(-c2ccc(F)cc2Cl)nn1 ZINC000426730289 1126084129 /nfs/dbraw/zinc/08/41/29/1126084129.db2.gz KSKHFUAYVTZSFJ-MRXNPFEDSA-N -1 1 443.693 4.152 20 0 IIADMM O=C([O-])[C@H](Cc1cccc(Cl)c1)NCc1ncc(Br)cc1Br ZINC000426732099 1126084303 /nfs/dbraw/zinc/08/43/03/1126084303.db2.gz RMAKJSPTGUDASG-ZDUSSCGKSA-N -1 1 448.542 4.046 20 0 IIADMM O=C([O-])[C@H](Cc1cccc(Br)c1)NCc1csc(COc2ccccc2)n1 ZINC000426758779 1126088415 /nfs/dbraw/zinc/08/84/15/1126088415.db2.gz UICRFVLKWWDBQS-SFHVURJKSA-N -1 1 447.354 4.270 20 0 IIADMM Cc1ccc(-c2ncc(C(=O)N[C@@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)s2)c(C)c1 ZINC001123372134 939821853 /nfs/dbraw/zinc/82/18/53/939821853.db2.gz JNBGWAPOOBMFPZ-VWLOTQADSA-N -1 1 449.576 4.276 20 0 IIADMM Cc1c(=O)c2cccc(C(=O)OCC(=O)c3ccc([O-])cc3O)c2oc1-c1ccccc1 ZINC000013004720 556434509 /nfs/dbraw/zinc/43/45/09/556434509.db2.gz PURUVRUITXPVIQ-UHFFFAOYSA-N -1 1 430.412 4.219 20 0 IIADMM O=C([O-])[C@H](Cc1csc(-c2ccccc2Cl)n1)NCc1ccn(-c2ccccc2)n1 ZINC000426736441 1126084905 /nfs/dbraw/zinc/08/49/05/1126084905.db2.gz IZNYCNCZTBWHCG-FQEVSTJZSA-N -1 1 438.940 4.435 20 0 IIADMM O=C([O-])[C@@H](Cc1csc(-c2ccccc2Cl)n1)NCc1ccn(-c2ccccc2)n1 ZINC000426736442 1126084976 /nfs/dbraw/zinc/08/49/76/1126084976.db2.gz IZNYCNCZTBWHCG-HXUWFJFHSA-N -1 1 438.940 4.435 20 0 IIADMM O=C([O-])[C@@H](Cc1cccc(Cl)c1)NCc1ncc(Br)cc1Br ZINC000426732098 1126084251 /nfs/dbraw/zinc/08/42/51/1126084251.db2.gz RMAKJSPTGUDASG-CYBMUJFWSA-N -1 1 448.542 4.046 20 0 IIADMM COc1ccc(OCc2nc(CN[C@H](Cc3cccc(Cl)c3)C(=O)[O-])cs2)cc1 ZINC000426740247 1126085433 /nfs/dbraw/zinc/08/54/33/1126085433.db2.gz AJHKCRHSLKFLTF-LJQANCHMSA-N -1 1 432.929 4.170 20 0 IIADMM O=C([O-])[C@H](c1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240887 557132377 /nfs/dbraw/zinc/13/23/77/557132377.db2.gz KEFFHERUUDLOKN-VWLOTQADSA-N -1 1 442.515 4.379 20 0 IIADMM O=C([O-])[C@H](Cc1cccc(Cl)c1)NCc1cn(-c2ccc(Cl)cc2Cl)nn1 ZINC000426751049 1126087167 /nfs/dbraw/zinc/08/71/67/1126087167.db2.gz SFLXUPLOTAFTIJ-INIZCTEOSA-N -1 1 425.703 4.013 20 0 IIADMM Cc1ccc(-c2ncc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)s2)c(C)c1 ZINC001123372133 939821414 /nfs/dbraw/zinc/82/14/14/939821414.db2.gz JNBGWAPOOBMFPZ-RUZDIDTESA-N -1 1 449.576 4.276 20 0 IIADMM COc1ccc(OCc2nc(CN[C@@H](Cc3cccc(Cl)c3)C(=O)[O-])cs2)cc1 ZINC000426740246 1126085383 /nfs/dbraw/zinc/08/53/83/1126085383.db2.gz AJHKCRHSLKFLTF-IBGZPJMESA-N -1 1 432.929 4.170 20 0 IIADMM O=C([O-])[C@H](Cc1cc(Cl)cc(Cl)c1)NCc1cn(-c2ccc(F)cc2Cl)nn1 ZINC000426730288 1126084111 /nfs/dbraw/zinc/08/41/11/1126084111.db2.gz KSKHFUAYVTZSFJ-INIZCTEOSA-N -1 1 443.693 4.152 20 0 IIADMM COc1ccc2sc(C(=O)N[C@]3(C(=O)[O-])CCCN(Cc4ccccc4)C3)c(C)c2c1 ZINC001123372358 939822369 /nfs/dbraw/zinc/82/23/69/939822369.db2.gz MIBHOGSQDFLAIV-XMMPIXPASA-N -1 1 438.549 4.068 20 0 IIADMM Cc1cc(C)cc(C[C@@H](NCc2ncc(Br)cc2Br)C(=O)[O-])c1 ZINC000426812872 1126092190 /nfs/dbraw/zinc/09/21/90/1126092190.db2.gz SOKOGNLBNLVGSP-OAHLLOKOSA-N -1 1 442.151 4.009 20 0 IIADMM O=C([O-])[C@@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(Br)cc1 ZINC000559587072 939317776 /nfs/dbraw/zinc/31/77/76/939317776.db2.gz ZGSNUBCCIUOADR-ZDUSSCGKSA-N -1 1 439.216 4.210 20 0 IIADMM C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268812 939817473 /nfs/dbraw/zinc/81/74/73/939817473.db2.gz UFMSBENQDTWNLO-OPAMFIHVSA-N -1 1 432.973 4.056 20 0 IIADMM C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@]1(C(=O)[O-])CCCN(Cc2ccccc2)C1 ZINC001123268811 939817533 /nfs/dbraw/zinc/81/75/33/939817533.db2.gz UFMSBENQDTWNLO-KSFYIVLOSA-N -1 1 432.973 4.056 20 0 IIADMM O=C([O-])[C@@H](Cc1cccc(Cl)c1)NCc1cn(-c2ccc(Cl)cc2Cl)nn1 ZINC000426751050 1126087185 /nfs/dbraw/zinc/08/71/85/1126087185.db2.gz SFLXUPLOTAFTIJ-MRXNPFEDSA-N -1 1 425.703 4.013 20 0 IIADMM O=C([O-])[C@H](Cc1cc(Cl)cc(Cl)c1)NCc1cn(-c2ccc(F)c(Cl)c2)nn1 ZINC000426741958 1126085547 /nfs/dbraw/zinc/08/55/47/1126085547.db2.gz NTLVIBDKWNGEDF-KRWDZBQOSA-N -1 1 443.693 4.152 20 0 IIADMM O=C([O-])[C@@H](c1ccccc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240886 557132388 /nfs/dbraw/zinc/13/23/88/557132388.db2.gz KEFFHERUUDLOKN-RUZDIDTESA-N -1 1 442.515 4.379 20 0 IIADMM O=C([O-])[C@H](NC(=O)Nc1ccc2nc(C(F)F)[nH]c2c1)c1ccc(Br)cc1 ZINC000559587066 939317594 /nfs/dbraw/zinc/31/75/94/939317594.db2.gz ZGSNUBCCIUOADR-CYBMUJFWSA-N -1 1 439.216 4.210 20 0 IIADMM O=C(NCc1ccccc1)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000002621389 562928570 /nfs/dbraw/zinc/92/85/70/562928570.db2.gz GWPRPOLWEAWRTQ-UHFFFAOYSA-N -1 1 434.439 4.436 20 0 IIADMM O=C([O-])[C@@H](Cc1cc(Cl)cc(Cl)c1)NCc1cn(-c2ccc(F)c(Cl)c2)nn1 ZINC000426741959 1126085576 /nfs/dbraw/zinc/08/55/76/1126085576.db2.gz NTLVIBDKWNGEDF-QGZVFWFLSA-N -1 1 443.693 4.152 20 0 IIADMM