smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)COC(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc1[N+](=O)[O-] ZINC000002624765 552138668 /nfs/dbraw/zinc/13/86/68/552138668.db2.gz LLKJHDWKQXLIEK-UHFFFAOYSA-N -1 1 505.455 3.778 50 5 KHBAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000002644790 552144347 /nfs/dbraw/zinc/14/43/47/552144347.db2.gz SPHKHXHPTZRYOH-UHFFFAOYSA-N -1 1 513.269 3.846 50 5 KHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000002653400 552147732 /nfs/dbraw/zinc/14/77/32/552147732.db2.gz RQCBDLATTPITIZ-UHFFFAOYSA-N -1 1 513.528 3.817 50 5 KHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1C ZINC000002654959 552148594 /nfs/dbraw/zinc/14/85/94/552148594.db2.gz BDKRNESKCOIEJM-UHFFFAOYSA-N -1 1 513.528 3.817 50 5 KHBAMM Cc1cc(C)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000002952620 1066206224 /nfs/dbraw/zinc/20/62/24/1066206224.db2.gz BETQHPRDVSIQKH-UHFFFAOYSA-N -1 1 506.518 3.721 50 5 KHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000003263732 552327522 /nfs/dbraw/zinc/32/75/22/552327522.db2.gz VCXOVSPLLTYBJJ-AWEZNQCLSA-N -1 1 584.538 3.569 50 5 KHBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000003263734 552327603 /nfs/dbraw/zinc/32/76/03/552327603.db2.gz VCXOVSPLLTYBJJ-CQSZACIVSA-N -1 1 584.538 3.569 50 5 KHBAMM O=C(COc1ccc([N-]S(=O)(=O)c2ccc3oc4cc([N+](=O)[O-])ccc4c3c2)cc1)N1CCOCC1 ZINC000003627213 552395824 /nfs/dbraw/zinc/39/58/24/552395824.db2.gz SPKQOPRJARIHRL-UHFFFAOYSA-N -1 1 511.512 3.533 50 5 KHBAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000004244476 552452592 /nfs/dbraw/zinc/45/25/92/552452592.db2.gz FWIWBQRDKCBXRW-UHFFFAOYSA-N -1 1 592.926 3.783 50 5 KHBAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000004558431 552467221 /nfs/dbraw/zinc/46/72/21/552467221.db2.gz AEEUDTDRRITHDM-UHFFFAOYSA-N -1 1 618.627 3.937 50 5 KHBAMM O=C1[N-]C(=O)/C(=C\c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)N1 ZINC000008383996 552988346 /nfs/dbraw/zinc/98/83/46/552988346.db2.gz VAAQTCURMFDRJH-VGOFMYFVSA-N -1 1 591.099 3.563 50 5 KHBAMM COC(=O)c1sc([N-]C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c(C(=O)OC)c1C ZINC000008454397 553068542 /nfs/dbraw/zinc/06/85/42/553068542.db2.gz JKJSPUMATKPRPB-UHFFFAOYSA-N -1 1 502.549 3.912 50 5 KHBAMM CCC(c1c(N)nc(SCc2ccc([N+](=O)[O-])cc2)[n-]c1=O)c1c(N)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O ZINC000008636834 553105515 /nfs/dbraw/zinc/10/55/15/553105515.db2.gz WDIDSMWWZPEICS-UHFFFAOYSA-N -1 1 596.651 3.961 50 5 KHBAMM Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1C ZINC000009234804 553224882 /nfs/dbraw/zinc/22/48/82/553224882.db2.gz JTPVCVGWQLFLTF-VMPITWQZSA-N -1 1 515.320 3.951 50 5 KHBAMM CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)c([N+](=O)[O-])c1 ZINC000012529079 553385003 /nfs/dbraw/zinc/38/50/03/553385003.db2.gz JZFDXOPTNJUJGQ-UHFFFAOYSA-N -1 1 513.528 3.898 50 5 KHBAMM Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c([N+](=O)[O-])cc1C ZINC000012529176 553385251 /nfs/dbraw/zinc/38/52/51/553385251.db2.gz GIYFSPBDBYEDFM-UHFFFAOYSA-N -1 1 501.492 3.947 50 5 KHBAMM CCOc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c([N+](=O)[O-])c1 ZINC000012529211 553385388 /nfs/dbraw/zinc/38/53/88/553385388.db2.gz KDAAEYGAMZFKKH-UHFFFAOYSA-N -1 1 517.491 3.729 50 5 KHBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])c2)c1 ZINC000012529231 553385372 /nfs/dbraw/zinc/38/53/72/553385372.db2.gz QDJXREGVSQYBQA-UHFFFAOYSA-N -1 1 501.492 3.947 50 5 KHBAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])c2)cc1 ZINC000012537829 553387964 /nfs/dbraw/zinc/38/79/64/553387964.db2.gz BFBBVBFFWMUTBM-UHFFFAOYSA-N -1 1 513.528 3.817 50 5 KHBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1[N+](=O)[O-] ZINC000012541806 553389887 /nfs/dbraw/zinc/38/98/87/553389887.db2.gz OBCIDJFBSJCNJD-UHFFFAOYSA-N -1 1 502.936 3.726 50 5 KHBAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)cc1 ZINC000012633176 553406110 /nfs/dbraw/zinc/40/61/10/553406110.db2.gz DURPJJYERMFLSS-UHFFFAOYSA-N -1 1 513.528 3.898 50 5 KHBAMM COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000013121410 553449373 /nfs/dbraw/zinc/44/93/73/553449373.db2.gz QLQAZMPAEMJQIO-CQSZACIVSA-N -1 1 500.485 3.538 50 5 KHBAMM COc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000013121411 553449369 /nfs/dbraw/zinc/44/93/69/553449369.db2.gz QLQAZMPAEMJQIO-AWEZNQCLSA-N -1 1 500.485 3.538 50 5 KHBAMM Cc1nn(Cc2c(C)onc2C(=O)[N-]c2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c(C)c1[N+](=O)[O-] ZINC000013961424 553498874 /nfs/dbraw/zinc/49/88/74/553498874.db2.gz DRGIDTOYSQCXNK-UHFFFAOYSA-N -1 1 505.322 3.952 50 5 KHBAMM O=C(c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014360598 553514144 /nfs/dbraw/zinc/51/41/44/553514144.db2.gz HORYAJOXMSQWSE-UHFFFAOYSA-N -1 1 502.499 3.636 50 5 KHBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944809 553521956 /nfs/dbraw/zinc/52/19/56/553521956.db2.gz GIGRYAROVNOOBB-YWEHKCAJSA-N -1 1 511.538 3.951 50 5 KHBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944811 553521887 /nfs/dbraw/zinc/52/18/87/553521887.db2.gz GIGRYAROVNOOBB-UFHPHHKVSA-N -1 1 511.538 3.951 50 5 KHBAMM Cc1cc(Br)c(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1C ZINC000016361426 553560978 /nfs/dbraw/zinc/56/09/78/553560978.db2.gz JTPVCVGWQLFLTF-YVMONPNESA-N -1 1 515.320 3.951 50 5 KHBAMM Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1 ZINC000016663386 1066858182 /nfs/dbraw/zinc/85/81/82/1066858182.db2.gz NPAHIXYOTLXWOG-UHFFFAOYSA-N -1 1 500.445 3.563 50 5 KHBAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@@H]43)C2=O)cc1OC ZINC000017028448 553586900 /nfs/dbraw/zinc/58/69/00/553586900.db2.gz HLWLHPKYKMOXKD-ASYIBHEWSA-N -1 1 522.558 3.921 50 5 KHBAMM Cc1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O[C@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4)c3c2)c1 ZINC000017576732 553598190 /nfs/dbraw/zinc/59/81/90/553598190.db2.gz NAFFXJIRYIJLSO-MRXNPFEDSA-N -1 1 550.549 3.730 50 5 KHBAMM Cc1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O[C@@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4)c3c2)c1 ZINC000017576738 553598241 /nfs/dbraw/zinc/59/82/41/553598241.db2.gz NAFFXJIRYIJLSO-INIZCTEOSA-N -1 1 550.549 3.730 50 5 KHBAMM COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)c([N+](=O)[O-])c1 ZINC000025514238 553809537 /nfs/dbraw/zinc/80/95/37/553809537.db2.gz NSKIMJCLEZOKQZ-UHFFFAOYSA-N -1 1 513.528 3.817 50 5 KHBAMM COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1 ZINC000034914375 554029815 /nfs/dbraw/zinc/02/98/15/554029815.db2.gz ISDSYPNFGWNVRT-UHFFFAOYSA-N -1 1 512.544 3.962 50 5 KHBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 ZINC000059608044 554410357 /nfs/dbraw/zinc/41/03/57/554410357.db2.gz DTLTYBYPUSEETN-CLTKARDFSA-N -1 1 551.737 3.996 50 5 KHBAMM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)ccc1OCC)[nH]c2=O ZINC000097950337 553804018 /nfs/dbraw/zinc/80/40/18/553804018.db2.gz SJOFSTMWRWIYKN-UHFFFAOYSA-N -1 1 526.575 3.692 50 5 KHBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000097956239 553836929 /nfs/dbraw/zinc/83/69/29/553836929.db2.gz SCVIZTPHTWABEO-RBJSKKJNSA-N -1 1 530.537 3.611 50 5 KHBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000097956240 553837033 /nfs/dbraw/zinc/83/70/33/553837033.db2.gz SCVIZTPHTWABEO-CUBQBAPOSA-N -1 1 530.537 3.611 50 5 KHBAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc(C(=O)OC)c1 ZINC000097998423 554041447 /nfs/dbraw/zinc/04/14/47/554041447.db2.gz UXUWYODMGUICPF-UHFFFAOYSA-N -1 1 547.929 3.875 50 5 KHBAMM CCOC(=O)c1ccc(NC(=O)CSc2nnc([N-]C(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])s2)cc1 ZINC000100816923 554476963 /nfs/dbraw/zinc/47/69/63/554476963.db2.gz XNTANZMCUJKWNT-UHFFFAOYSA-N -1 1 547.571 3.623 50 5 KHBAMM O=C1[N-]C(=O)/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)N1 ZINC000101655114 554819260 /nfs/dbraw/zinc/81/92/60/554819260.db2.gz VAAQTCURMFDRJH-AUWJEWJLSA-N -1 1 591.099 3.563 50 5 KHBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000102772169 555060939 /nfs/dbraw/zinc/06/09/39/555060939.db2.gz SCVIZTPHTWABEO-UFHPHHKVSA-N -1 1 530.537 3.611 50 5 KHBAMM COc1cc(CN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000102772170 555060914 /nfs/dbraw/zinc/06/09/14/555060914.db2.gz SCVIZTPHTWABEO-YWEHKCAJSA-N -1 1 530.537 3.611 50 5 KHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000103006582 1066293725 /nfs/dbraw/zinc/29/37/25/1066293725.db2.gz SGEPPYWNDFYFNH-AQTBWJFISA-N -1 1 528.612 3.518 50 5 KHBAMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000103006583 555204055 /nfs/dbraw/zinc/20/40/55/555204055.db2.gz SGEPPYWNDFYFNH-QGOAFFKASA-N -1 1 528.612 3.518 50 5 KHBAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000103090938 555269939 /nfs/dbraw/zinc/26/99/39/555269939.db2.gz WKAFJVWVXHCOQP-UHFFFAOYSA-N -1 1 547.929 3.616 50 5 KHBAMM O=C(COC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000103116158 555288198 /nfs/dbraw/zinc/28/81/98/555288198.db2.gz LMJJMACCLOODNT-UHFFFAOYSA-N -1 1 575.608 3.778 50 5 KHBAMM O=C(Nc1nc2ccccc2s1)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000104161658 571375684 /nfs/dbraw/zinc/37/56/84/571375684.db2.gz MAJNRQCSURKHJR-IBGZPJMESA-N -1 1 530.478 3.688 50 5 KHBAMM O=C(Nc1nc2ccccc2s1)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000104161661 571375629 /nfs/dbraw/zinc/37/56/29/571375629.db2.gz MAJNRQCSURKHJR-LJQANCHMSA-N -1 1 530.478 3.688 50 5 KHBAMM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000104161664 571375676 /nfs/dbraw/zinc/37/56/76/571375676.db2.gz SMFZLPVSEHAECT-IBGZPJMESA-N -1 1 552.843 3.640 50 5 KHBAMM O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)c1c([O-])n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000104161668 571375717 /nfs/dbraw/zinc/37/57/17/571375717.db2.gz SMFZLPVSEHAECT-LJQANCHMSA-N -1 1 552.843 3.640 50 5 KHBAMM COc1ccc2nc(NC(=O)C(=O)c3c([O-])n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc3-c3ccccc3)sc2c1 ZINC000104161674 571375621 /nfs/dbraw/zinc/37/56/21/571375621.db2.gz LDROLJWNPCYBFJ-FQEVSTJZSA-N -1 1 560.504 3.696 50 5 KHBAMM COc1ccc2nc(NC(=O)C(=O)c3c([O-])n(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc3-c3ccccc3)sc2c1 ZINC000104161677 571375660 /nfs/dbraw/zinc/37/56/60/571375660.db2.gz LDROLJWNPCYBFJ-HXUWFJFHSA-N -1 1 560.504 3.696 50 5 KHBAMM O=C(Nc1ccc(Br)cc1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194453 571376499 /nfs/dbraw/zinc/37/64/99/571376499.db2.gz OHUFAPXMEXMZKR-IBGZPJMESA-N -1 1 552.297 3.840 50 5 KHBAMM O=C(Nc1ccc(Br)cc1)C(=O)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1-c1ccccc1 ZINC000104194458 571376558 /nfs/dbraw/zinc/37/65/58/571376558.db2.gz OHUFAPXMEXMZKR-LJQANCHMSA-N -1 1 552.297 3.840 50 5 KHBAMM