smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[NH+]1CCC(Nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000025579616 1067927764 /nfs/dbraw/zinc/92/77/64/1067927764.db2.gz VLXXAOPQTSKFFK-UHFFFAOYSA-N 1 1 484.579 -0.172 20 5 JBBDMO CN(C)C(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000027567180 1069688167 /nfs/dbraw/zinc/68/81/67/1069688167.db2.gz YXTCHXYNAVVKFD-KRWDZBQOSA-N 1 1 453.521 -0.020 20 5 JBBDMO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000027567180 1069688161 /nfs/dbraw/zinc/68/81/61/1069688161.db2.gz YXTCHXYNAVVKFD-KRWDZBQOSA-N 1 1 453.521 -0.020 20 5 JBBDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000028421229 1067992845 /nfs/dbraw/zinc/99/28/45/1067992845.db2.gz CZZKEDUEPUKTIM-UHFFFAOYSA-N 1 1 468.536 -0.179 20 5 JBBDMO CNC(=O)C[NH+]1CCC(NC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000028422059 1067992634 /nfs/dbraw/zinc/99/26/34/1067992634.db2.gz MHIJQJKKGJZUAC-UHFFFAOYSA-N 1 1 456.525 -0.080 20 5 JBBDMO NC(=O)NC(=O)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000030957465 1068078023 /nfs/dbraw/zinc/07/80/23/1068078023.db2.gz NJPVMDYCYGHYSA-UHFFFAOYSA-N 1 1 470.508 -0.677 20 5 JBBDMO CNC(=O)NC(=O)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000030958123 1068078063 /nfs/dbraw/zinc/07/80/63/1068078063.db2.gz JVJBLKLMIFGOGX-UHFFFAOYSA-N 1 1 484.535 -0.417 20 5 JBBDMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000501014347 1067752096 /nfs/dbraw/zinc/75/20/96/1067752096.db2.gz KQPVJEKVZUSFOB-UHFFFAOYSA-N 1 1 482.563 -0.006 20 5 JBBDMO C[NH+]1CCN(C(=O)CCNC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000501024790 1067752435 /nfs/dbraw/zinc/75/24/35/1067752435.db2.gz QMPKWYKYCYXMSE-UHFFFAOYSA-N 1 1 456.525 -0.127 20 5 JBBDMO COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCC(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000501130242 1067752859 /nfs/dbraw/zinc/75/28/59/1067752859.db2.gz XVWIAFSZVBCCPF-UHFFFAOYSA-N 1 1 498.562 -0.217 20 5 JBBDMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000501130382 1067752994 /nfs/dbraw/zinc/75/29/94/1067752994.db2.gz NFFUVXHQWFQCOG-UHFFFAOYSA-N 1 1 468.536 -0.225 20 5 JBBDMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000501133903 1067752907 /nfs/dbraw/zinc/75/29/07/1067752907.db2.gz XDMALWUGBJWKQE-UHFFFAOYSA-N 1 1 468.536 -0.225 20 5 JBBDMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000501134287 1067752915 /nfs/dbraw/zinc/75/29/15/1067752915.db2.gz YXQXIBLLEVDVRT-UHFFFAOYSA-N 1 1 468.536 -0.225 20 5 JBBDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)CC1 ZINC000503290287 1067771529 /nfs/dbraw/zinc/77/15/29/1067771529.db2.gz GRRZHQYSDHILTR-UHFFFAOYSA-N 1 1 498.562 -0.170 20 5 JBBDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000503294515 1067771617 /nfs/dbraw/zinc/77/16/17/1067771617.db2.gz BNFZRGNMGBBGCK-UHFFFAOYSA-N 1 1 468.536 -0.179 20 5 JBBDMO CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000503295016 1067771504 /nfs/dbraw/zinc/77/15/04/1067771504.db2.gz CIONDMOZEFSZDV-UHFFFAOYSA-N 1 1 468.536 -0.179 20 5 JBBDMO NC(=O)[C@@H]1CCC[N@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608201 1067879648 /nfs/dbraw/zinc/87/96/48/1067879648.db2.gz HATJDKILUAKEKN-KRWDZBQOSA-N 1 1 468.536 -0.050 20 5 JBBDMO NC(=O)[C@H]1CCC[N@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608202 1067879758 /nfs/dbraw/zinc/87/97/58/1067879758.db2.gz HATJDKILUAKEKN-QGZVFWFLSA-N 1 1 468.536 -0.050 20 5 JBBDMO NC(=O)[C@@H]1CCC[N@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689674 1067923344 /nfs/dbraw/zinc/92/33/44/1067923344.db2.gz LBRXVAQULOELOS-KRWDZBQOSA-N 1 1 468.536 -0.050 20 5 JBBDMO NC(=O)[C@H]1CCC[N@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689678 1067923472 /nfs/dbraw/zinc/92/34/72/1067923472.db2.gz LBRXVAQULOELOS-QGZVFWFLSA-N 1 1 468.536 -0.050 20 5 JBBDMO CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC(=O)N1CC[NH+](C)CC1 ZINC000611522502 1068435301 /nfs/dbraw/zinc/43/53/01/1068435301.db2.gz FODOTWUERCFQIE-UHFFFAOYSA-N 1 1 482.563 -0.867 20 5 JBBDMO CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)CC(=O)N1CC[NH+](C)CC1 ZINC000611522704 1068435074 /nfs/dbraw/zinc/43/50/74/1068435074.db2.gz VZFJXGRNGKONOK-UHFFFAOYSA-N 1 1 482.563 -0.867 20 5 JBBDMO COCC[NH+]1CCN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000619568920 1068336594 /nfs/dbraw/zinc/33/65/94/1068336594.db2.gz XOFLBLHJDCNSFH-UHFFFAOYSA-N 1 1 457.553 -0.026 20 5 JBBDMO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N(C)CC(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000916558577 1068141888 /nfs/dbraw/zinc/14/18/88/1068141888.db2.gz XJKHMRQUXJBDGJ-UHFFFAOYSA-N 1 1 470.552 -0.074 20 5 JBBDMO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC001146196920 1068598483 /nfs/dbraw/zinc/59/84/83/1068598483.db2.gz PLHWUCGIGMXRLY-INIZCTEOSA-N 1 1 455.537 -0.214 20 5 JBBDMO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[N@@H+](CCN2CCOCC2)C1 ZINC001146196990 1068598835 /nfs/dbraw/zinc/59/88/35/1068598835.db2.gz PLHWUCGIGMXRLY-MRXNPFEDSA-N 1 1 455.537 -0.214 20 5 JBBDMO CN(CC(=O)N1CC[NH+](C)CC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001149751668 1069243471 /nfs/dbraw/zinc/24/34/71/1069243471.db2.gz RUYZQCLITDTSHS-KRWDZBQOSA-N 1 1 453.521 -0.020 20 5 JBBDMO CN(CC(=O)N1CC[NH+](C)CC1)C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001149751669 1069243700 /nfs/dbraw/zinc/24/37/00/1069243700.db2.gz RUYZQCLITDTSHS-QGZVFWFLSA-N 1 1 453.521 -0.020 20 5 JBBDMO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC001153327735 1069277243 /nfs/dbraw/zinc/27/72/43/1069277243.db2.gz XJHYZQCEHVIAED-INIZCTEOSA-N 1 1 455.537 -0.214 20 5 JBBDMO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC001153327736 1069277444 /nfs/dbraw/zinc/27/74/44/1069277444.db2.gz XJHYZQCEHVIAED-MRXNPFEDSA-N 1 1 455.537 -0.214 20 5 JBBDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ccc(-c4ccc(F)c([N+](=O)[O-])c4)nn3)nc2=O)O[C@H](CO)[C@H]1O ZINC001160092843 1069379888 /nfs/dbraw/zinc/37/98/88/1069379888.db2.gz NHEBXMPMTMJREV-BNEJOLLZSA-N 1 1 459.394 -0.097 20 5 JBBDMO CN(C)C(=O)CN1CCOCC2(CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC2)C1 ZINC001164869844 721265111 /nfs/dbraw/zinc/26/51/11/721265111.db2.gz PYTJZURJDBORPC-UHFFFAOYSA-N 1 1 462.555 -0.199 20 5 JBBDMO O=C(C[N@H+](CCO)C1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001169382703 1068499984 /nfs/dbraw/zinc/49/99/84/1068499984.db2.gz LSJOUZGLWFZBED-UHFFFAOYSA-N 1 1 456.521 -0.099 20 5 JBBDMO C[C@H](O)C[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001169520744 1068501171 /nfs/dbraw/zinc/50/11/71/1068501171.db2.gz ZOOPNHHAQUIJAR-INIZCTEOSA-N 1 1 455.537 -0.574 20 5 JBBDMO COC(=O)[C@H]1[C@@H]2C[N@H+](CC(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H]21 ZINC001170534824 1068527354 /nfs/dbraw/zinc/52/73/54/1068527354.db2.gz DQVYPPMGONEIDO-VQFNDLOPSA-N 1 1 452.489 -0.222 20 5 JBBDMO COC(=O)[C@H]1[C@@H]2C[N@@H+](CC(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H]21 ZINC001170534824 1068527339 /nfs/dbraw/zinc/52/73/39/1068527339.db2.gz DQVYPPMGONEIDO-VQFNDLOPSA-N 1 1 452.489 -0.222 20 5 JBBDMO [NH3+][C@H]1[C@H](n2ccc(Nc3ncccc3NC(=O)c3ccccc3[N+](=O)[O-])nc2=O)O[C@H](CO)[C@H]1O ZINC001171262003 1068593915 /nfs/dbraw/zinc/59/39/15/1068593915.db2.gz ZETKTJDPERILMS-WVSUBDOOSA-N 1 1 483.441 -0.046 20 5 JBBDMO [NH3+][C@H]1[C@H](n2ccc(Nc3cnc(Oc4ccc([N+](=O)[O-])cc4)nc3)nc2=O)O[C@H](CO)[C@H]1O ZINC001171264687 1068596816 /nfs/dbraw/zinc/59/68/16/1068596816.db2.gz ROSJVIWTUAGXCX-MWQQHZPXSA-N 1 1 457.403 -0.111 20 5 JBBDMO COC(=O)COc1c(C)cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)cc1[N+](=O)[O-] ZINC001171266548 1068597791 /nfs/dbraw/zinc/59/77/91/1068597791.db2.gz KGJAFUIEOFONJK-HALQFCHDSA-N 1 1 465.419 -0.833 20 5 JBBDMO COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH3+])c(=O)n1 ZINC001171267287 1068598611 /nfs/dbraw/zinc/59/86/11/1068598611.db2.gz WOPSYZYNUVIIPJ-NMFUWQPSSA-N 1 1 455.811 -0.087 20 5 JBBDMO O=C(CN1CC[N@H+]2C[C@H](O)C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001171636371 1068631580 /nfs/dbraw/zinc/63/15/80/1068631580.db2.gz NDFCHYGYWYXGRG-DLBZAZTESA-N 1 1 453.521 -0.822 20 5 JBBDMO [NH3+][C@H]1[C@H](n2ccc(NC3CCN(c4c(F)cc([N+](=O)[O-])cc4F)CC3)nc2=O)O[C@H](CO)[C@H]1O ZINC001173009353 1068640586 /nfs/dbraw/zinc/64/05/86/1068640586.db2.gz NXMCDEIIIYDWIY-YCEFEEMOSA-N 1 1 482.444 -0.077 20 5 JBBDMO COc1ccc([N+](=O)[O-])c(C[C@@H](C)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1F ZINC001173184281 1068641360 /nfs/dbraw/zinc/64/13/60/1068641360.db2.gz PPDKDYGVVJQWMN-DXHVUENVSA-N 1 1 453.427 -0.246 20 5 JBBDMO COc1ccc([N+](=O)[O-])c(C[C@H](C)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)c1F ZINC001173184282 1068641526 /nfs/dbraw/zinc/64/15/26/1068641526.db2.gz PPDKDYGVVJQWMN-MGFVZNILSA-N 1 1 453.427 -0.246 20 5 JBBDMO CNC(=O)CN1CCO[C@H]2C[N@H+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C[C@H]21 ZINC001173695476 1068647335 /nfs/dbraw/zinc/64/73/35/1068647335.db2.gz HBXYAZVSCNCZJA-MSOLQXFVSA-N 1 1 467.548 -0.121 20 5 JBBDMO C[NH+]1CCN(C(=O)CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001181486280 1068732645 /nfs/dbraw/zinc/73/26/45/1068732645.db2.gz JSERWLZNKZNINS-HNNXBMFYSA-N 1 1 453.521 -0.114 20 5 JBBDMO C[NH+]1CCN(C(=O)CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001181486281 1068732829 /nfs/dbraw/zinc/73/28/29/1068732829.db2.gz JSERWLZNKZNINS-OAHLLOKOSA-N 1 1 453.521 -0.114 20 5 JBBDMO CNC(=O)[C@@]1(C)CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908290 1068918347 /nfs/dbraw/zinc/91/83/47/1068918347.db2.gz XZJWYPDMRMJSPS-IBGZPJMESA-N 1 1 453.521 -0.114 20 5 JBBDMO CNC(=O)[C@]1(C)CC[N@@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908350 1068918120 /nfs/dbraw/zinc/91/81/20/1068918120.db2.gz XZJWYPDMRMJSPS-LJQANCHMSA-N 1 1 453.521 -0.114 20 5 JBBDMO COC(=O)[C@H]1[C@@H]2C[N@H+](CC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)C[C@@H]21 ZINC001194588756 1068922805 /nfs/dbraw/zinc/92/28/05/1068922805.db2.gz KRLDYVQFUQZLSR-VQFNDLOPSA-N 1 1 452.489 -0.222 20 5 JBBDMO COC(=O)[C@H]1[C@@H]2C[N@@H+](CC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)C[C@@H]21 ZINC001194588756 1068922801 /nfs/dbraw/zinc/92/28/01/1068922801.db2.gz KRLDYVQFUQZLSR-VQFNDLOPSA-N 1 1 452.489 -0.222 20 5 JBBDMO COc1cc(N2CCC(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4[NH3+])c(=O)n3)CC2)ccc1[N+](=O)[O-] ZINC001256101030 1069718512 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