smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000023699858 1070903107 /nfs/dbraw/zinc/90/31/07/1070903107.db2.gz OBSOBPVTPKNTSW-UHFFFAOYSA-N 0 1 439.494 -0.375 20 5 IBBDMN NC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000023699861 1070903132 /nfs/dbraw/zinc/90/31/32/1070903132.db2.gz FHSPRWOUUNFCMZ-UHFFFAOYSA-N 0 1 439.494 -0.375 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCC(NS(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000030675178 1072593660 /nfs/dbraw/zinc/59/36/60/1072593660.db2.gz ZADKRFSCBACUTO-UHFFFAOYSA-N 0 1 449.555 -0.047 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1 ZINC000045355467 1072185494 /nfs/dbraw/zinc/18/54/94/1072185494.db2.gz SGJIVYCWLNAANT-UHFFFAOYSA-N 0 1 442.542 -0.355 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(NCCN2CCCS2(=O)=O)c([N+](=O)[O-])c1 ZINC000060874775 1072288707 /nfs/dbraw/zinc/28/87/07/1072288707.db2.gz ICUCOVVPVRBZCD-UHFFFAOYSA-N 0 1 435.528 -0.118 20 5 IBBDMN CNC(=O)CN1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000104861068 1071437155 /nfs/dbraw/zinc/43/71/55/1071437155.db2.gz KONKQRYBDRBUAB-UHFFFAOYSA-N 0 1 428.515 -0.697 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000105237413 1071444601 /nfs/dbraw/zinc/44/46/01/1071444601.db2.gz OIVXVEMMLABGPV-UHFFFAOYSA-N 0 1 435.528 -0.484 20 5 IBBDMN CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000105798494 1073996575 /nfs/dbraw/zinc/99/65/75/1073996575.db2.gz TWVWRQWDLNVHFD-UHFFFAOYSA-N 0 1 442.542 -0.307 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000410167655 1074501837 /nfs/dbraw/zinc/50/18/37/1074501837.db2.gz CBTDJMFDEFXJFE-UHFFFAOYSA-N 0 1 435.481 -0.118 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000410168576 1071265844 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/nfs/dbraw/zinc/32/07/17/1073320717.db2.gz NESPPVDAWLSCKF-UHFFFAOYSA-N 0 1 435.466 -0.396 20 5 IBBDMN C[C@@H](O)CN1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425206 1070875099 /nfs/dbraw/zinc/87/50/99/1070875099.db2.gz LAZOHDSQDZESBD-CHWSQXEVSA-N 0 1 429.499 -0.042 20 5 IBBDMN C[C@H](O)CN1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@H](C)C1 ZINC000430425212 1070875500 /nfs/dbraw/zinc/87/55/00/1070875500.db2.gz LAZOHDSQDZESBD-OLZOCXBDSA-N 0 1 429.499 -0.042 20 5 IBBDMN C[C@@H](O)CN1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425214 1070875328 /nfs/dbraw/zinc/87/53/28/1070875328.db2.gz LAZOHDSQDZESBD-QWHCGFSZSA-N 0 1 429.499 -0.042 20 5 IBBDMN C[C@H](O)CN1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)C1 ZINC000430425216 1070875026 /nfs/dbraw/zinc/87/50/26/1070875026.db2.gz LAZOHDSQDZESBD-STQMWFEESA-N 0 1 429.499 -0.042 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(C)(C)C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC000431804476 1071306094 /nfs/dbraw/zinc/30/60/94/1071306094.db2.gz JYYWETNULXWVCY-UHFFFAOYSA-N 0 1 442.542 -0.179 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(NC[C@@](C)(O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387045 1071585160 /nfs/dbraw/zinc/58/51/60/1071585160.db2.gz PYUYWUFAFJTBMW-GOSISDBHSA-N 0 1 445.542 -0.070 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(NC[C@](C)(O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433387046 1071585235 /nfs/dbraw/zinc/58/52/35/1071585235.db2.gz PYUYWUFAFJTBMW-SFHVURJKSA-N 0 1 445.542 -0.070 20 5 IBBDMN O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1NCCc1nc[nH]n1 ZINC000433420721 1071588661 /nfs/dbraw/zinc/58/86/61/1071588661.db2.gz LVGXZYXLDHMGMN-UHFFFAOYSA-N 0 1 425.471 -0.022 20 5 IBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1[N+](=O)[O-] ZINC000433746966 1071624688 /nfs/dbraw/zinc/62/46/88/1071624688.db2.gz JLUWRKVEBRHZKH-GFCCVEGCSA-N 0 1 442.498 -0.498 20 5 IBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1[N+](=O)[O-] ZINC000433746967 1071624728 /nfs/dbraw/zinc/62/47/28/1071624728.db2.gz JLUWRKVEBRHZKH-LBPRGKRZSA-N 0 1 442.498 -0.498 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N(C)C[C@H](O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433779402 1071626333 /nfs/dbraw/zinc/62/63/33/1071626333.db2.gz JWCQBPUKPCNPBN-HNNXBMFYSA-N 0 1 445.542 -0.436 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N(C)C[C@@H](O)CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000433779403 1071626319 /nfs/dbraw/zinc/62/63/19/1071626319.db2.gz JWCQBPUKPCNPBN-OAHLLOKOSA-N 0 1 445.542 -0.436 20 5 IBBDMN CC(C)c1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1[N+](=O)[O-] ZINC000433826034 1071628457 /nfs/dbraw/zinc/62/84/57/1071628457.db2.gz KISZYIZEQVCIFG-UHFFFAOYSA-N 0 1 429.503 -0.309 20 5 IBBDMN CC[C@H](CO)N1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000434919985 1071823864 /nfs/dbraw/zinc/82/38/64/1071823864.db2.gz COMHFHSZNBONDI-CYBMUJFWSA-N 0 1 429.499 -0.041 20 5 IBBDMN CC[C@@H](CO)N1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000434919987 1071823935 /nfs/dbraw/zinc/82/39/35/1071823935.db2.gz COMHFHSZNBONDI-ZDUSSCGKSA-N 0 1 429.499 -0.041 20 5 IBBDMN O=C(NCCN1CCCOCC1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674944 1072020258 /nfs/dbraw/zinc/02/02/58/1072020258.db2.gz PUMDLCOGUBBNTR-HOCLYGCPSA-N 0 1 442.494 -0.443 20 5 IBBDMN O=C(NCCN1CCCOCC1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000438674947 1072020216 /nfs/dbraw/zinc/02/02/16/1072020216.db2.gz PUMDLCOGUBBNTR-ZBFHGGJFSA-N 0 1 442.494 -0.443 20 5 IBBDMN C[C@@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356949 1072268863 /nfs/dbraw/zinc/26/88/63/1072268863.db2.gz RXIOVXZMKCMHOH-CXAGYDPISA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356955 1072269019 /nfs/dbraw/zinc/26/90/19/1072269019.db2.gz RXIOVXZMKCMHOH-DYVFJYSZSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356957 1072268979 /nfs/dbraw/zinc/26/89/79/1072268979.db2.gz RXIOVXZMKCMHOH-GUYCJALGSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000441356960 1072268927 /nfs/dbraw/zinc/26/89/27/1072268927.db2.gz RXIOVXZMKCMHOH-SUMWQHHRSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369885 1072271425 /nfs/dbraw/zinc/27/14/25/1072271425.db2.gz GBCRNVZAWQGALV-CXAGYDPISA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369886 1072271318 /nfs/dbraw/zinc/27/13/18/1072271318.db2.gz GBCRNVZAWQGALV-DYVFJYSZSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369887 1072271515 /nfs/dbraw/zinc/27/15/15/1072271515.db2.gz GBCRNVZAWQGALV-GUYCJALGSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000441369888 1072271459 /nfs/dbraw/zinc/27/14/59/1072271459.db2.gz GBCRNVZAWQGALV-SUMWQHHRSA-N 0 1 439.494 -0.458 20 5 IBBDMN C[C@H](CO)N(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C[C@H](C)O ZINC000443310816 1072486963 /nfs/dbraw/zinc/48/69/63/1072486963.db2.gz QHUJSLODFOBYRZ-CABCVRRESA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310818 1072487384 /nfs/dbraw/zinc/48/73/84/1072487384.db2.gz QHUJSLODFOBYRZ-GJZGRUSLSA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@H](C)CO ZINC000443310819 1072486166 /nfs/dbraw/zinc/48/61/66/1072486166.db2.gz QHUJSLODFOBYRZ-HUUCEWRRSA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H](C)CO ZINC000443310821 1072486832 /nfs/dbraw/zinc/48/68/32/1072486832.db2.gz QHUJSLODFOBYRZ-LSDHHAIUSA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@H](CO)N(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C[C@H](C)O ZINC000443346186 1072502258 /nfs/dbraw/zinc/50/22/58/1072502258.db2.gz MGNZEUIROWMYFV-CABCVRRESA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346189 1072503161 /nfs/dbraw/zinc/50/31/61/1072503161.db2.gz MGNZEUIROWMYFV-GJZGRUSLSA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H](C)CO ZINC000443346190 1072503557 /nfs/dbraw/zinc/50/35/57/1072503557.db2.gz MGNZEUIROWMYFV-HUUCEWRRSA-N 0 1 444.510 -0.509 20 5 IBBDMN C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H](C)CO ZINC000443346191 1072502676 /nfs/dbraw/zinc/50/26/76/1072502676.db2.gz MGNZEUIROWMYFV-LSDHHAIUSA-N 0 1 444.510 -0.509 20 5 IBBDMN COCCCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000446061860 1072717687 /nfs/dbraw/zinc/71/76/87/1072717687.db2.gz MBXIKTKUHYHQAU-UHFFFAOYSA-N 0 1 444.510 -0.242 20 5 IBBDMN COCCCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000446078505 1072718083 /nfs/dbraw/zinc/71/80/83/1072718083.db2.gz HNPPNHJCLDGGOJ-UHFFFAOYSA-N 0 1 444.510 -0.242 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000466536597 1073224144 /nfs/dbraw/zinc/22/41/44/1073224144.db2.gz PSZGLFHPFAGPKT-UHFFFAOYSA-N 0 1 435.437 -0.248 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000466537700 1073224162 /nfs/dbraw/zinc/22/41/62/1073224162.db2.gz AWWHWVGBGLIWLY-UHFFFAOYSA-N 0 1 447.448 -0.560 20 5 IBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCC(CS(N)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000467007831 1074513921 /nfs/dbraw/zinc/51/39/21/1074513921.db2.gz SWOCDTUOMQIPKT-UHFFFAOYSA-N 0 1 449.555 -0.060 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000467700962 1074546287 /nfs/dbraw/zinc/54/62/87/1074546287.db2.gz PKTJCUWESOXYDV-HNNXBMFYSA-N 0 1 435.481 -0.038 20 5 IBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000467700963 1074546450 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