smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]CC(=O)OCc2ccc(C(=O)Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000002849692 552200625 /nfs/dbraw/zinc/20/06/25/552200625.db2.gz SZCRADDNCGZDSL-UHFFFAOYSA-N -1 3 500.485 2.844 50 5 KFBAHM COc1ccc(S(=O)(=O)[N-]CC(=O)OCc2cccc(C(=O)Oc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000002864375 552204908 /nfs/dbraw/zinc/20/49/08/552204908.db2.gz RPTMPFJOTXJTQA-UHFFFAOYSA-N -1 3 500.485 2.844 50 5 KFBAHM O=C(Nc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000002900840 552212400 /nfs/dbraw/zinc/21/24/00/552212400.db2.gz MZWDVDPXZFMVEQ-UHFFFAOYSA-N -1 3 559.451 2.637 50 5 KFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000009128774 553213105 /nfs/dbraw/zinc/21/31/05/553213105.db2.gz ASLXUDMFQWJRRL-WMZHIEFXSA-N -1 3 517.464 2.950 50 5 KFBAHM O=C([C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(C2CCCCC2)CC1 ZINC000009479709 553272652 /nfs/dbraw/zinc/27/26/52/553272652.db2.gz UQYNXLVHDUJOED-QHCPKHFHSA-N -1 3 506.559 2.985 50 5 KFBAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000012428805 553366227 /nfs/dbraw/zinc/36/62/27/553366227.db2.gz GCNKICLPVGUDRU-UHFFFAOYSA-N -1 3 513.422 2.817 50 5 biogenic KFBAHM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@@H]32)C1=O ZINC000057140625 554352701 /nfs/dbraw/zinc/35/27/01/554352701.db2.gz GZHCOHGDFOZHSR-DIORSFPNSA-N -1 3 503.559 2.828 50 5 KFBAHM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@@H]32)C1=O ZINC000057140627 554352633 /nfs/dbraw/zinc/35/26/33/554352633.db2.gz GZHCOHGDFOZHSR-DTQLRGHJSA-N -1 3 503.559 2.828 50 5 KFBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C ZINC000096203510 553727736 /nfs/dbraw/zinc/72/77/36/553727736.db2.gz XDFQETDHZRRSRR-CQSZACIVSA-N -1 3 502.553 2.831 50 5 KFBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C ZINC000096203511 553727751 /nfs/dbraw/zinc/72/77/51/553727751.db2.gz XDFQETDHZRRSRR-AWEZNQCLSA-N -1 3 502.553 2.831 50 5 KFBAHM CCn1nc(C(=O)NCc2cccnc2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096203539 553727800 /nfs/dbraw/zinc/72/78/00/553727800.db2.gz ZFLOTCRZUCJKRE-UHFFFAOYSA-N -1 3 502.553 2.924 50 5 KFBAHM Cc1c(C(=O)N2CCOCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CC(C)C ZINC000096203579 553727818 /nfs/dbraw/zinc/72/78/18/553727818.db2.gz YTNDSKYESSNRJJ-UHFFFAOYSA-N -1 3 509.585 2.880 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C(C)C ZINC000096203599 553727708 /nfs/dbraw/zinc/72/77/08/553727708.db2.gz GIUGOWWCCXTKEH-UHFFFAOYSA-N -1 3 521.552 2.921 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C(C)(C)C ZINC000096203653 553728368 /nfs/dbraw/zinc/72/83/68/553728368.db2.gz PHJSEIRTEVMKFS-UHFFFAOYSA-N -1 3 511.601 2.958 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203654 553728321 /nfs/dbraw/zinc/72/83/21/553728321.db2.gz TXYDSPPZXAGMOE-UHFFFAOYSA-N -1 3 509.585 2.808 50 5 KFBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)(C)C ZINC000096203671 553728386 /nfs/dbraw/zinc/72/83/86/553728386.db2.gz UNCFYNVGERSKPL-UHFFFAOYSA-N -1 3 509.585 2.808 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1ccccc1 ZINC000096203692 553728339 /nfs/dbraw/zinc/72/83/39/553728339.db2.gz PIFXGPBLUBIDMU-UHFFFAOYSA-N -1 3 517.564 2.944 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1ccccc1 ZINC000096203693 553728343 /nfs/dbraw/zinc/72/83/43/553728343.db2.gz CWGMQKQQYXKJBS-UHFFFAOYSA-N -1 3 515.548 2.698 50 5 KFBAHM COCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)c1C ZINC000096203700 553728665 /nfs/dbraw/zinc/72/86/65/553728665.db2.gz WZVKNPQAAFOJSZ-UHFFFAOYSA-N -1 3 515.548 2.698 50 5 KFBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccccc1 ZINC000096203702 553728630 /nfs/dbraw/zinc/72/86/30/553728630.db2.gz VLQUGXLOGWUYSG-UHFFFAOYSA-N -1 3 517.564 2.946 50 5 KFBAHM Cc1c(C(=O)NC[C@@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203795 553728635 /nfs/dbraw/zinc/72/86/35/553728635.db2.gz NQIGHBKFFNDWAD-KRWDZBQOSA-N -1 3 507.569 2.822 50 5 KFBAHM Cc1c(C(=O)NC[C@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203796 553728648 /nfs/dbraw/zinc/72/86/48/553728648.db2.gz NQIGHBKFFNDWAD-QGZVFWFLSA-N -1 3 507.569 2.822 50 5 KFBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1CC ZINC000096203822 553728655 /nfs/dbraw/zinc/72/86/55/553728655.db2.gz LQSINPIUJUUODM-PBHICJAKSA-N -1 3 509.585 2.898 50 5 KFBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1CC ZINC000096203823 553728673 /nfs/dbraw/zinc/72/86/73/553728673.db2.gz LQSINPIUJUUODM-YOEHRIQHSA-N -1 3 509.585 2.898 50 5 KFBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1CC ZINC000096203824 553728669 /nfs/dbraw/zinc/72/86/69/553728669.db2.gz LQSINPIUJUUODM-RHSMWYFYSA-N -1 3 509.585 2.898 50 5 KFBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1CC ZINC000096203825 553728587 /nfs/dbraw/zinc/72/85/87/553728587.db2.gz LQSINPIUJUUODM-WMLDXEAASA-N -1 3 509.585 2.898 50 5 KFBAHM CCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CCOC)c1C ZINC000096203884 553728871 /nfs/dbraw/zinc/72/88/71/553728871.db2.gz QMKGKRLUKJRLSJ-UHFFFAOYSA-N -1 3 517.564 2.946 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1C ZINC000096278829 553735465 /nfs/dbraw/zinc/73/54/65/553735465.db2.gz VWISJTCFUKSOHL-UHFFFAOYSA-N -1 3 503.537 2.914 50 5 KFBAHM CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OCCNC(=O)c2ccccc2[O-])=C(C)N1 ZINC000101913322 554849934 /nfs/dbraw/zinc/84/99/34/554849934.db2.gz GOQXPGJJKHLULM-NDEPHWFRSA-N -1 3 629.626 2.877 50 5 KFBAHM CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OCCNC(=O)c2ccccc2[O-])=C(C)N1 ZINC000101913327 554850150 /nfs/dbraw/zinc/85/01/50/554850150.db2.gz GOQXPGJJKHLULM-MUUNZHRXSA-N -1 3 629.626 2.877 50 5 KFBAHM CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCNC(=O)c2ccccc2[O-])=C(C)N1 ZINC000101918395 554851107 /nfs/dbraw/zinc/85/11/07/554851107.db2.gz KYFNVTRRHHWSLQ-NDEPHWFRSA-N -1 3 629.626 2.877 50 5 KFBAHM CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCNC(=O)c2ccccc2[O-])=C(C)N1 ZINC000101918400 554851115 /nfs/dbraw/zinc/85/11/15/554851115.db2.gz KYFNVTRRHHWSLQ-MUUNZHRXSA-N -1 3 629.626 2.877 50 5 KFBAHM Cc1c(C(=O)N2CCOCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000103089093 555268026 /nfs/dbraw/zinc/26/80/26/555268026.db2.gz PNYNILWWLACULE-UHFFFAOYSA-N -1 3 527.559 2.794 50 5 KFBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccc(OC)cc1 ZINC000103107055 555283425 /nfs/dbraw/zinc/28/34/25/555283425.db2.gz QBUWPFIWCJWENL-UHFFFAOYSA-N -1 3 547.590 2.954 50 5 KFBAHM CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]CCOC)c1C ZINC000103107143 555283375 /nfs/dbraw/zinc/28/33/75/555283375.db2.gz MYIYVYORKWTWNK-UHFFFAOYSA-N -1 3 547.590 2.954 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103107209 555283665 /nfs/dbraw/zinc/28/36/65/555283665.db2.gz SYQAVFFGAMQFGA-NRFANRHFSA-N -1 3 589.627 2.723 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103107211 555283607 /nfs/dbraw/zinc/28/36/07/555283607.db2.gz SYQAVFFGAMQFGA-OAQYLSRUSA-N -1 3 589.627 2.723 50 5 KFBAHM Cc1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)c([N+](=O)[O-])c1 ZINC000103116343 555288455 /nfs/dbraw/zinc/28/84/55/555288455.db2.gz BZSPWANSHQYHLF-UHFFFAOYSA-N -1 3 520.745 2.779 50 5 KFBAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000103116352 555288464 /nfs/dbraw/zinc/28/84/64/555288464.db2.gz UGTFMRXGSUCBMA-UHFFFAOYSA-N -1 3 524.708 2.610 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1cccc(F)c1 ZINC000103371291 555367125 /nfs/dbraw/zinc/36/71/25/555367125.db2.gz JYRFNOIMTMWNTD-UHFFFAOYSA-N -1 3 533.538 2.837 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1cccc(F)c1 ZINC000103371353 555367137 /nfs/dbraw/zinc/36/71/37/555367137.db2.gz DGHOLKIEQRCYHP-FQEVSTJZSA-N -1 3 577.591 2.854 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1cccc(F)c1 ZINC000103371359 555367146 /nfs/dbraw/zinc/36/71/46/555367146.db2.gz DGHOLKIEQRCYHP-HXUWFJFHSA-N -1 3 577.591 2.854 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C(C)(C)C ZINC000103397873 555383885 /nfs/dbraw/zinc/38/38/85/555383885.db2.gz TTYGYWQNNUNDRU-UHFFFAOYSA-N -1 3 546.606 2.897 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1ccc(OC)cc1 ZINC000103403991 555390286 /nfs/dbraw/zinc/39/02/86/555390286.db2.gz QDJXGGREQNYFIB-UHFFFAOYSA-N -1 3 545.574 2.707 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1ccc(F)cc1 ZINC000103433778 555415671 /nfs/dbraw/zinc/41/56/71/555415671.db2.gz PNHFMNIVTKLALH-UHFFFAOYSA-N -1 3 533.538 2.837 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1ccc(F)cc1 ZINC000103433823 555415731 /nfs/dbraw/zinc/41/57/31/555415731.db2.gz DWYHNZRDSCTLSG-FQEVSTJZSA-N -1 3 577.591 2.854 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(F)cc1 ZINC000103433824 555415851 /nfs/dbraw/zinc/41/58/51/555415851.db2.gz DWYHNZRDSCTLSG-HXUWFJFHSA-N -1 3 577.591 2.854 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(Cl)cc1 ZINC000103433863 555416156 /nfs/dbraw/zinc/41/61/56/555416156.db2.gz DQAGDMNGXOMSQH-UHFFFAOYSA-N -1 3 580.019 2.932 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccc(Cl)cc1 ZINC000103433884 555416122 /nfs/dbraw/zinc/41/61/22/555416122.db2.gz GFGWMPGOQFYROZ-UHFFFAOYSA-N -1 3 568.008 2.836 50 5 KFBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C(C)C ZINC000103433896 555416161 /nfs/dbraw/zinc/41/61/61/555416161.db2.gz UEMMXTPWVFTZCK-UHFFFAOYSA-N -1 3 532.579 2.723 50 5 KFBAHM Cc1c(C(=O)N2CCOCC2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000106888693 571418491 /nfs/dbraw/zinc/41/84/91/571418491.db2.gz WZVKHTQFNZUMRK-UHFFFAOYSA-N -1 3 545.549 2.933 50 5 KFBAHM COCCNC(=O)c1nn(-c2cccc(F)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)c1C ZINC000106889847 571418564 /nfs/dbraw/zinc/41/85/64/571418564.db2.gz CWPZEGLPWDEELG-UHFFFAOYSA-N -1 3 533.538 2.837 50 5 KFBAHM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O ZINC000229937368 572171891 /nfs/dbraw/zinc/17/18/91/572171891.db2.gz GZHCOHGDFOZHSR-RBLYKOFKSA-N -1 3 503.559 2.828 50 5 KFBAHM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O ZINC000229937376 572171796 /nfs/dbraw/zinc/17/17/96/572171796.db2.gz GZHCOHGDFOZHSR-IRTJHQLASA-N -1 3 503.559 2.828 50 5 KFBAHM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230032239 572180300 /nfs/dbraw/zinc/18/03/00/572180300.db2.gz NWQUHMBQFHWOCB-HOFKKMOUSA-N -1 3 535.557 2.640 50 5 KFBAHM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230032242 572180128 /nfs/dbraw/zinc/18/01/28/572180128.db2.gz NWQUHMBQFHWOCB-WNCULLNHSA-N -1 3 535.557 2.640 50 5 KFBAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036054 572181039 /nfs/dbraw/zinc/18/10/39/572181039.db2.gz ONHOYVHVMSXBKI-CUNXSJBXSA-N -1 3 535.557 2.638 50 5 KFBAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036061 572181167 /nfs/dbraw/zinc/18/11/67/572181167.db2.gz ONHOYVHVMSXBKI-WXVAWEFUSA-N -1 3 535.557 2.638 50 5 KFBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247510 572220796 /nfs/dbraw/zinc/22/07/96/572220796.db2.gz UCRSEBPKILMDAH-GCJKJVERSA-N -1 3 503.437 2.764 50 5 KFBAHM CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247511 572220837 /nfs/dbraw/zinc/22/08/37/572220837.db2.gz UCRSEBPKILMDAH-XMSQKQJNSA-N -1 3 503.437 2.764 50 5 KFBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245324856 572230757 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