smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000045396376 1068017570 /nfs/dbraw/zinc/01/75/70/1068017570.db2.gz PALMADDZEGLUMZ-UHFFFAOYSA-N 1 0 484.579 -0.585 20 5 JBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000104947764 1067726158 /nfs/dbraw/zinc/72/61/58/1067726158.db2.gz QCOYJYWOOYIHBL-UHFFFAOYSA-N 1 0 454.553 -0.165 20 5 JBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000105498438 1067956452 /nfs/dbraw/zinc/95/64/52/1067956452.db2.gz UDHSNYOKADJFOC-UHFFFAOYSA-N 1 0 484.579 -0.585 20 5 JBBDRO NS(=O)(=O)c1ccc(NCCC(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000487554992 1067990724 /nfs/dbraw/zinc/99/07/24/1067990724.db2.gz GWXMXFXIKRUCIA-UHFFFAOYSA-N 1 0 468.536 -0.189 20 5 JBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000497749246 1068173416 /nfs/dbraw/zinc/17/34/16/1068173416.db2.gz SPJVHDKHHIUYQM-UHFFFAOYSA-N 1 0 498.606 -0.194 20 5 JBBDRO O=C(C[NH+]1CCCC1)N1CCN(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000503318020 1067771578 /nfs/dbraw/zinc/77/15/78/1067771578.db2.gz QLFYDMAQLAKTKF-UHFFFAOYSA-N 1 0 468.536 -0.177 20 5 JBBDRO O=C(C[NH+]1CCCC1)N1CCN(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000503350407 1067771871 /nfs/dbraw/zinc/77/18/71/1067771871.db2.gz YHPNVQFAHQQMLG-UHFFFAOYSA-N 1 0 468.536 -0.177 20 5 JBBDRO C[C@H](Nc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000506795261 1067888033 /nfs/dbraw/zinc/88/80/33/1067888033.db2.gz GLYIMPZJVYXPGW-KBPBESRZSA-N 1 0 491.592 -0.214 20 5 JBBDRO C[C@@H](Nc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000506795269 1067887788 /nfs/dbraw/zinc/88/77/88/1067887788.db2.gz GLYIMPZJVYXPGW-KGLIPLIRSA-N 1 0 491.592 -0.214 20 5 JBBDRO C[C@H](Nc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000506795272 1067888060 /nfs/dbraw/zinc/88/80/60/1067888060.db2.gz GLYIMPZJVYXPGW-UONOGXRCSA-N 1 0 491.592 -0.214 20 5 JBBDRO C[C@@H](Nc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000506795275 1067887914 /nfs/dbraw/zinc/88/79/14/1067887914.db2.gz GLYIMPZJVYXPGW-ZIAGYGMSSA-N 1 0 491.592 -0.214 20 5 JBBDRO C[NH+](C)CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000506840224 1067889823 /nfs/dbraw/zinc/88/98/23/1067889823.db2.gz OIOBRMIJXSFWQS-UHFFFAOYSA-N 1 0 484.579 -0.585 20 5 JBBDRO CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)C[NH+](C)C)CC3)c([N+](=O)[O-])c2)CC1 ZINC000514453886 1067797263 /nfs/dbraw/zinc/79/72/63/1067797263.db2.gz AWPPVKZFXUOARB-UHFFFAOYSA-N 1 0 454.553 -0.259 20 5 JBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000514483004 1067808904 /nfs/dbraw/zinc/80/89/04/1067808904.db2.gz RNRBOHCMHDGINF-UHFFFAOYSA-N 1 0 468.536 -0.638 20 5 JBBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000515480718 1067819824 /nfs/dbraw/zinc/81/98/24/1067819824.db2.gz XFIOZXXRODZPJU-UHFFFAOYSA-N 1 0 482.563 -0.294 20 5 JBBDRO CC(=O)N1CCN(C(=O)CCNc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000517394107 1067859657 /nfs/dbraw/zinc/85/96/57/1067859657.db2.gz WYBSQVXHIDNISE-UHFFFAOYSA-N 1 0 470.552 -0.073 20 5 JBBDRO NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608201 1067879634 /nfs/dbraw/zinc/87/96/34/1067879634.db2.gz HATJDKILUAKEKN-KRWDZBQOSA-N 1 0 468.536 -0.050 20 5 JBBDRO NC(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608202 1067879750 /nfs/dbraw/zinc/87/97/50/1067879750.db2.gz HATJDKILUAKEKN-QGZVFWFLSA-N 1 0 468.536 -0.050 20 5 JBBDRO NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689674 1067923338 /nfs/dbraw/zinc/92/33/38/1067923338.db2.gz LBRXVAQULOELOS-KRWDZBQOSA-N 1 0 468.536 -0.050 20 5 JBBDRO NC(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689678 1067923467 /nfs/dbraw/zinc/92/34/67/1067923467.db2.gz LBRXVAQULOELOS-QGZVFWFLSA-N 1 0 468.536 -0.050 20 5 JBBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC(=O)N2CC[NH2+]CC2)CC1 ZINC000555416035 1067977381 /nfs/dbraw/zinc/97/73/81/1067977381.db2.gz HTVJPWLYYLYOKK-UHFFFAOYSA-N 1 0 453.521 -0.148 20 5 JBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495700 1067713280 /nfs/dbraw/zinc/71/32/80/1067713280.db2.gz IKMYPYGEXMWCTC-FRFSOERESA-N 1 0 451.505 -0.234 20 5 JBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495701 1069044862 /nfs/dbraw/zinc/04/48/62/1069044862.db2.gz IKMYPYGEXMWCTC-JLJPHGGASA-N 1 0 451.505 -0.234 20 5 JBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495702 1067713422 /nfs/dbraw/zinc/71/34/22/1067713422.db2.gz IKMYPYGEXMWCTC-UKPHBRMFSA-N 1 0 451.505 -0.234 20 5 JBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)CCN2C1=O ZINC000566495703 1067713322 /nfs/dbraw/zinc/71/33/22/1067713322.db2.gz IKMYPYGEXMWCTC-YSVLISHTSA-N 1 0 451.505 -0.234 20 5 JBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060459 1068008842 /nfs/dbraw/zinc/00/88/42/1068008842.db2.gz GISGOTVAKYDFIH-DJIMGWMZSA-N 1 0 451.505 -0.092 20 5 JBBDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060463 1068008756 /nfs/dbraw/zinc/00/87/56/1068008756.db2.gz GISGOTVAKYDFIH-OIISXLGYSA-N 1 0 451.505 -0.092 20 5 JBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060464 1068008707 /nfs/dbraw/zinc/00/87/07/1068008707.db2.gz GISGOTVAKYDFIH-UAGQMJEPSA-N 1 0 451.505 -0.092 20 5 JBBDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571060465 1068009281 /nfs/dbraw/zinc/00/92/81/1068009281.db2.gz GISGOTVAKYDFIH-USXIJHARSA-N 1 0 451.505 -0.092 20 5 JBBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000582431938 1067675266 /nfs/dbraw/zinc/67/52/66/1067675266.db2.gz WEUOZKAQBZEESI-DZGCQCFKSA-N 1 0 469.520 -0.226 20 5 JBBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000582431939 1067698077 /nfs/dbraw/zinc/69/80/77/1067698077.db2.gz WEUOZKAQBZEESI-HIFRSBDPSA-N 1 0 469.520 -0.226 20 5 JBBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000582431940 1067674981 /nfs/dbraw/zinc/67/49/81/1067674981.db2.gz WEUOZKAQBZEESI-UKRRQHHQSA-N 1 0 469.520 -0.226 20 5 JBBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000582431941 1067675102 /nfs/dbraw/zinc/67/51/02/1067675102.db2.gz WEUOZKAQBZEESI-ZFWWWQNUSA-N 1 0 469.520 -0.226 20 5 JBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000590834785 1068026422 /nfs/dbraw/zinc/02/64/22/1068026422.db2.gz NGNRJOQQIZRXLC-UHFFFAOYSA-N 1 0 498.606 -0.194 20 5 JBBDRO CN(C)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000603627507 1068049108 /nfs/dbraw/zinc/04/91/08/1068049108.db2.gz JJDGCQVXQUZTDY-UHFFFAOYSA-N 1 0 464.570 -0.637 20 5 JBBDRO CN(C)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000603627546 1068049063 /nfs/dbraw/zinc/04/90/63/1068049063.db2.gz YXBGMCYNSILTCW-UHFFFAOYSA-N 1 0 478.597 -0.247 20 5 JBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000603863639 1068055404 /nfs/dbraw/zinc/05/54/04/1068055404.db2.gz PSJAIEVGTKNCQH-UHFFFAOYSA-N 1 0 482.563 -0.248 20 5 JBBDRO CC(C)NC(=O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000612114189 1067689245 /nfs/dbraw/zinc/68/92/45/1067689245.db2.gz RDKSNAYRPVIUJI-UHFFFAOYSA-N 1 0 484.579 -0.002 20 5 JBBDRO CC(C)NC(=O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000612114203 1067689087 /nfs/dbraw/zinc/68/90/87/1067689087.db2.gz UEFUCBSIAFICJN-UHFFFAOYSA-N 1 0 470.552 -0.392 20 5 JBBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000748083599 1067640906 /nfs/dbraw/zinc/64/09/06/1067640906.db2.gz URFYDFXNBRZSMG-UHFFFAOYSA-N 1 0 479.581 -0.101 20 5 JBBDRO O=C(C[NH+]1CCC(C(=O)NCCO)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000749672748 1069165538 /nfs/dbraw/zinc/16/55/38/1069165538.db2.gz CSEUQQLVJUURID-UHFFFAOYSA-N 1 0 483.547 -0.752 20 5 JBBDRO O=C(C[NH+]1CCC(C(=O)NCCO)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000749675676 1069165396 /nfs/dbraw/zinc/16/53/96/1069165396.db2.gz WHMVSHGFHGLYLQ-UHFFFAOYSA-N 1 0 483.547 -0.752 20 5 JBBDRO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2=O ZINC000917064131 1068152783 /nfs/dbraw/zinc/15/27/83/1068152783.db2.gz JLLGCNBJXRMXDC-UHFFFAOYSA-N 1 0 466.520 -0.125 20 5 JBBDRO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001146196920 1068598460 /nfs/dbraw/zinc/59/84/60/1068598460.db2.gz PLHWUCGIGMXRLY-INIZCTEOSA-N 1 0 455.537 -0.214 20 5 JBBDRO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001146196990 1068598825 /nfs/dbraw/zinc/59/88/25/1068598825.db2.gz PLHWUCGIGMXRLY-MRXNPFEDSA-N 1 0 455.537 -0.214 20 5 JBBDRO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001153327735 1069277229 /nfs/dbraw/zinc/27/72/29/1069277229.db2.gz XJHYZQCEHVIAED-INIZCTEOSA-N 1 0 455.537 -0.214 20 5 JBBDRO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1 ZINC001153327736 1069277432 /nfs/dbraw/zinc/27/74/32/1069277432.db2.gz XJHYZQCEHVIAED-MRXNPFEDSA-N 1 0 455.537 -0.214 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])cc[n+]1[O-])c(N)nc2=O ZINC001158979492 1069322894 /nfs/dbraw/zinc/32/28/94/1069322894.db2.gz AOVXESPFCCHOSR-ZDUSSCGKSA-N 1 0 462.423 -0.793 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])cc(Cl)[n+]1[O-])c(N)nc2=O ZINC001158982066 1069324265 /nfs/dbraw/zinc/32/42/65/1069324265.db2.gz RLWBHCDCQAOCQE-ZDUSSCGKSA-N 1 0 496.868 -0.140 20 5 JBBDRO Cc1c([N+](=O)[O-])cc[n+]([O-])c1-n1c2c(ncn2COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001158982085 1069324362 /nfs/dbraw/zinc/32/43/62/1069324362.db2.gz RWHRDXHSHDIRMS-ZDUSSCGKSA-N 1 0 476.450 -0.485 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1c(Cl)[n+]([O-])ccc1[N+](=O)[O-])c(N)nc2=O ZINC001158982169 1069323927 /nfs/dbraw/zinc/32/39/27/1069323927.db2.gz UEAMPMRNZZDRAR-NSHDSACASA-N 1 0 496.868 -0.140 20 5 JBBDRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1)C(N)=O ZINC001162279041 1069441573 /nfs/dbraw/zinc/44/15/73/1069441573.db2.gz WBHDYRDWFABREP-KBPBESRZSA-N 1 0 496.594 -0.262 20 5 JBBDRO CCOC(=O)c1nc(Cl)nc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162842451 1069443224 /nfs/dbraw/zinc/44/32/24/1069443224.db2.gz LIKZKFFEZURXQG-QWRGUYRKSA-N 1 0 480.869 -0.253 20 5 JBBDRO COC(=O)c1nc(Cl)nc(-n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162842652 1069443151 /nfs/dbraw/zinc/44/31/51/1069443151.db2.gz RDYXELZELZFNAR-UWVGGRQHSA-N 1 0 466.842 -0.643 20 5 JBBDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])Nc1cc([N+](=O)[O-])cc[n+]1[O-])C(N)=O ZINC001162855700 1069443766 /nfs/dbraw/zinc/44/37/66/1069443766.db2.gz JIAGFNHHNQVGEK-BQFCYCMXSA-N 1 0 479.538 -0.245 20 5 JBBDRO COc1nc(N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)ncc1[N+](=O)[O-] ZINC001162856105 1069444453 /nfs/dbraw/zinc/44/44/53/1069444453.db2.gz XLEBMNJSZWALMW-DZKIICNBSA-N 1 0 494.553 -0.080 20 5 JBBDRO COc1ncnc(N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)c1[N+](=O)[O-] ZINC001162858829 1069445781 /nfs/dbraw/zinc/44/57/81/1069445781.db2.gz VKGACMNNJQMTAW-KKUMJFAQSA-N 1 0 494.553 -0.080 20 5 JBBDRO COC(=O)[C@H](CCCCNc1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])NC(=O)CNC(C)=O ZINC001163450634 1069459058 /nfs/dbraw/zinc/45/90/58/1069459058.db2.gz YJNYLKWDOFTCKN-AWEZNQCLSA-N 1 0 466.499 -0.830 20 5 JBBDRO Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164702470 719938416 /nfs/dbraw/zinc/93/84/16/719938416.db2.gz GNEZINHIRQCWSO-UHFFFAOYSA-N 1 0 470.538 -0.522 20 5 JBBDRO CN1CCN(c2ncnc3c2CCN(c2ncnc(N4CC[NH2+]CC4)c2[N+](=O)[O-])CC3)CC1 ZINC001164996566 722230615 /nfs/dbraw/zinc/23/06/15/722230615.db2.gz JRSPQEWYENRKAB-UHFFFAOYSA-N 1 0 454.539 -0.059 20 5 JBBDRO O=C(Nc1cnccn1)[C@H]1COC[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]21 ZINC001165621374 1069468662 /nfs/dbraw/zinc/46/86/62/1069468662.db2.gz ZKRTYAFEPXCUGY-KFWWJZLASA-N 1 0 455.479 -0.078 20 5 JBBDRO O=C(N[C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C[C@@H]2CCCO[C@H]12)c1cnccn1 ZINC001165626779 1069469209 /nfs/dbraw/zinc/46/92/09/1069469209.db2.gz XRHMMRPFBWWOQW-LESCRADOSA-N 1 0 469.506 -0.002 20 5 JBBDRO CN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(c2ncc([N+](=O)[O-])c(C4C[NH2+]C4)n2)CC3)C1=O ZINC001165687386 1069470163 /nfs/dbraw/zinc/47/01/63/1069470163.db2.gz CBLPEGMBUNFLBH-FQEVSTJZSA-N 1 0 479.563 -0.218 20 5 JBBDRO CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(c2ncc([N+](=O)[O-])c(C4C[NH2+]C4)n2)CC3)C1=O ZINC001165687387 1069470031 /nfs/dbraw/zinc/47/00/31/1069470031.db2.gz CBLPEGMBUNFLBH-HXUWFJFHSA-N 1 0 479.563 -0.218 20 5 JBBDRO O=C([C@@H]1CCS(=O)(=O)[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21)N1CCOCC1 ZINC001165841610 1069476303 /nfs/dbraw/zinc/47/63/03/1069476303.db2.gz NZKVIKGDMGAHNF-IIAWOOMASA-N 1 0 466.520 -0.830 20 5 JBBDRO O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21)N1CCOCC1 ZINC001165841611 1069476433 /nfs/dbraw/zinc/47/64/33/1069476433.db2.gz NZKVIKGDMGAHNF-SQWLQELKSA-N 1 0 466.520 -0.830 20 5 JBBDRO O=C1COC2(CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC2)CN1c1cncnc1 ZINC001165975322 1069479154 /nfs/dbraw/zinc/47/91/54/1069479154.db2.gz OVHGSXAWGKBIDC-UHFFFAOYSA-N 1 0 455.479 -0.013 20 5 JBBDRO CNC(=O)[C@]12CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])C[C@H]1N(c1ncccn1)CCC2 ZINC001165981019 1069479218 /nfs/dbraw/zinc/47/92/18/1069479218.db2.gz FQAIUEMTPIQLSU-QVKFZJNVSA-N 1 0 468.522 -0.194 20 5 JBBDRO O=C(NC[C@@H]1CC[C@@H]2[C@H]1OCCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])c1ccnnc1 ZINC001166021311 1069479758 /nfs/dbraw/zinc/47/97/58/1069479758.db2.gz FMXZBGZOWGHOBF-LESCRADOSA-N 1 0 469.506 -0.002 20 5 JBBDRO O=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])c1ccnnc1 ZINC001166021313 1069479944 /nfs/dbraw/zinc/47/99/44/1069479944.db2.gz FMXZBGZOWGHOBF-QILLFSRXSA-N 1 0 469.506 -0.002 20 5 JBBDRO O=C(NC[C@@H]1CC[C@@H]2[C@@H]1OCCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])c1ccnnc1 ZINC001166021315 1069479819 /nfs/dbraw/zinc/47/98/19/1069479819.db2.gz FMXZBGZOWGHOBF-YXJHDRRASA-N 1 0 469.506 -0.002 20 5 JBBDRO O=C(NC[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])c1ccnnc1 ZINC001166021317 1069479906 /nfs/dbraw/zinc/47/99/06/1069479906.db2.gz FMXZBGZOWGHOBF-ZVZYQTTQSA-N 1 0 469.506 -0.002 20 5 JBBDRO O=C(COC[C@]12COC[C@H]1CN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2)N1CCCC1 ZINC001166044255 1069480567 /nfs/dbraw/zinc/48/05/67/1069480567.db2.gz SBKINKCBTNTVFK-IERDGZPVSA-N 1 0 461.523 -0.114 20 5 JBBDRO Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])CC[C@@H]32)cn1 ZINC001166264951 1069481356 /nfs/dbraw/zinc/48/13/56/1069481356.db2.gz VDPGOGQWMUKJBS-YESZJQIVSA-N 1 0 471.522 -0.201 20 5 JBBDRO CN(C)C(=O)CN1C[C@H]2CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC[C@H]2S1(=O)=O ZINC001166332291 1069482576 /nfs/dbraw/zinc/48/25/76/1069482576.db2.gz PQPZYAUXZAEWLI-HUUCEWRRSA-N 1 0 482.567 -0.887 20 5 JBBDRO CN(C)C(=O)CN1C[C@H]2CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC[C@H]2S1(=O)=O ZINC001166337728 1069483359 /nfs/dbraw/zinc/48/33/59/1069483359.db2.gz PPKQVVFZZKBTRX-IUODEOHRSA-N 1 0 453.525 -0.610 20 5 JBBDRO Cn1ccnc1C(=O)N[C@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])[C@@H]2CCCO[C@@H]21 ZINC001166344202 1069483385 /nfs/dbraw/zinc/48/33/85/1069483385.db2.gz FVGSATBHXUDSLT-SQWLQELKSA-N 1 0 457.495 -0.306 20 5 JBBDRO CN(C)C(=O)Cn1c(=O)ccc2c1CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001166398019 1069484021 /nfs/dbraw/zinc/48/40/21/1069484021.db2.gz COVNCYKCKSGKAQ-UHFFFAOYSA-N 1 0 456.507 -0.351 20 5 JBBDRO Cn1ccnc1C(=O)NCc1cc(=O)n2c(n1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CCC2 ZINC001166482012 1069485225 /nfs/dbraw/zinc/48/52/25/1069485225.db2.gz QQFUVIILFDKEOY-UHFFFAOYSA-N 1 0 480.489 -0.298 20 5 JBBDRO Cn1cc(C(=O)N[C@H]2CN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])[C@@H]3CCCO[C@@H]32)cn1 ZINC001166484369 1069486169 /nfs/dbraw/zinc/48/61/69/1069486169.db2.gz SMWZVZDJVFLDGF-ZMSDIMECSA-N 1 0 457.495 -0.306 20 5 JBBDRO Cn1ccnc1C(=O)NCc1cnc2n1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001166491358 1069486130 /nfs/dbraw/zinc/48/61/30/1069486130.db2.gz VMTMRPZKQRNQGJ-UHFFFAOYSA-N 1 0 452.479 -0.006 20 5 JBBDRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1)C(=O)NCC(N)=O ZINC001166894249 1069487989 /nfs/dbraw/zinc/48/79/89/1069487989.db2.gz MNBVIDKPZZJZDH-KBPBESRZSA-N 1 0 462.511 -0.827 20 5 JBBDRO [NH3+]CCc1nnn(-c2cc3c(=O)oc(=O)c4c(Br)cc5c(=O)oc(=O)c2c5c34)n1 ZINC001167790185 1067725819 /nfs/dbraw/zinc/72/58/19/1067725819.db2.gz BEEMRYOAIHJRLX-UHFFFAOYSA-N 1 0 458.184 -0.112 20 5 JBBDRO O=C(C[NH+]1CCC(OCCO)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001168951262 1068493336 /nfs/dbraw/zinc/49/33/36/1068493336.db2.gz YYESUECATOCKQP-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975527 1068493500 /nfs/dbraw/zinc/49/35/00/1068493500.db2.gz WENZSWOLALCZGX-AJNGGQMLSA-N 1 0 481.510 -0.345 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975539 1068493727 /nfs/dbraw/zinc/49/37/27/1068493727.db2.gz WENZSWOLALCZGX-KBXIAJHMSA-N 1 0 481.510 -0.345 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975543 1068493491 /nfs/dbraw/zinc/49/34/91/1068493491.db2.gz WENZSWOLALCZGX-QPSCCSFWSA-N 1 0 481.510 -0.345 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975547 1068493374 /nfs/dbraw/zinc/49/33/74/1068493374.db2.gz WENZSWOLALCZGX-XGUBFFRZSA-N 1 0 481.510 -0.345 20 5 JBBDRO O=C(C[N@@H+](CCO)C1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001169382703 1068499967 /nfs/dbraw/zinc/49/99/67/1068499967.db2.gz LSJOUZGLWFZBED-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1c[n+]([O-])c(Cl)cc1[N+](=O)[O-])c(N)nc2=O ZINC001169980876 1068505973 /nfs/dbraw/zinc/50/59/73/1068505973.db2.gz BJOKROHUNGJJAJ-ZDUSSCGKSA-N 1 0 496.868 -0.140 20 5 JBBDRO Cc1c[n+]([O-])c(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)cc1[N+](=O)[O-] ZINC001169982910 1068506621 /nfs/dbraw/zinc/50/66/21/1068506621.db2.gz QKVPNGNRCLUPEG-AWEZNQCLSA-N 1 0 476.450 -0.485 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1c[n+]([O-])ccc1[N+](=O)[O-])c(N)nc2=O ZINC001169982967 1068506600 /nfs/dbraw/zinc/50/66/00/1068506600.db2.gz RUFFYYYAWVRPHL-ZDUSSCGKSA-N 1 0 462.423 -0.793 20 5 JBBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])c(=O)n(C)c1)c(N)nc2=O ZINC001169982976 1068506686 /nfs/dbraw/zinc/50/66/86/1068506686.db2.gz RZKCDHOZIZZQCE-ZDUSSCGKSA-N 1 0 476.450 -0.728 20 5 JBBDRO C[NH+](C)CCOc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c(=O)n2)ccc1[N+](=O)[O-] ZINC001171264576 1068597236 /nfs/dbraw/zinc/59/72/36/1068597236.db2.gz MPPUYPNSBMXRHE-VDHUWJSZSA-N 1 0 450.452 -0.752 20 5 JBBDRO O=C(CN1CC[N@@H+]2C[C@H](O)C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001171636371 1068631525 /nfs/dbraw/zinc/63/15/25/1068631525.db2.gz NDFCHYGYWYXGRG-DLBZAZTESA-N 1 0 453.521 -0.822 20 5 JBBDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172901843 1068639722 /nfs/dbraw/zinc/63/97/22/1068639722.db2.gz QEVQDSWGINZXQK-AYCDZVMBSA-N 1 0 471.474 -0.219 20 5 JBBDRO Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c2n1[C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172901844 1068639836 /nfs/dbraw/zinc/63/98/36/1068639836.db2.gz QEVQDSWGINZXQK-PYMGOFIGSA-N 1 0 471.474 -0.219 20 5 JBBDRO COc1ccc([N+](=O)[O-])c(C[C@@H](C)[NH2+][C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)c1F ZINC001173185319 1068641560 /nfs/dbraw/zinc/64/15/60/1068641560.db2.gz YIPOFSZWKHEHFL-DXHVUENVSA-N 1 0 454.411 -0.155 20 5 JBBDRO COc1ccc([N+](=O)[O-])c(C[C@H](C)[NH2+][C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)c1F ZINC001173185333 1068641313 /nfs/dbraw/zinc/64/13/13/1068641313.db2.gz YIPOFSZWKHEHFL-MGFVZNILSA-N 1 0 454.411 -0.155 20 5 JBBDRO CS(=O)(=O)N1CCN(CC[NH2+]C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC001173693242 1068647357 /nfs/dbraw/zinc/64/73/57/1068647357.db2.gz HPFDIPQSNLXVJT-UHFFFAOYSA-N 1 0 475.593 -0.085 20 5 JBBDRO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173693903 1068647307 /nfs/dbraw/zinc/64/73/07/1068647307.db2.gz DPPPKCDARYTXST-UHFFFAOYSA-N 1 0 485.519 -0.867 20 5 JBBDRO Cc1cn(CC(=O)NCC[NH2+]C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(=O)[nH]c1=O ZINC001173694411 1068647352 /nfs/dbraw/zinc/64/73/52/1068647352.db2.gz PFDJRNVDTNCSQX-UHFFFAOYSA-N 1 0 494.530 -0.275 20 5 JBBDRO C[C@@H]1O[C@@H](OCC[NH2+]C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@@H](O)[C@H](O)[C@@H]1O ZINC001173694754 1068647324 /nfs/dbraw/zinc/64/73/24/1068647324.db2.gz DEVAMKILQSYKEO-DQDQBAQVSA-N 1 0 475.520 -0.818 20 5 JBBDRO CNC(=O)CN1CCO[C@H]2C[N@@H+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C[C@H]21 ZINC001173695476 1068647331 /nfs/dbraw/zinc/64/73/31/1068647331.db2.gz HBXYAZVSCNCZJA-MSOLQXFVSA-N 1 0 467.548 -0.121 20 5 JBBDRO CNC(=O)[C@@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908290 1068918338 /nfs/dbraw/zinc/91/83/38/1068918338.db2.gz XZJWYPDMRMJSPS-IBGZPJMESA-N 1 0 453.521 -0.114 20 5 JBBDRO CNC(=O)[C@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001193908350 1068918108 /nfs/dbraw/zinc/91/81/08/1068918108.db2.gz XZJWYPDMRMJSPS-LJQANCHMSA-N 1 0 453.521 -0.114 20 5 JBBDRO CC(=O)Nc1nc2c(ncn2COCCOC(C)=O)c(OC(=O)C[C@@H](O)C[N+](C)(C)C)n1 ZINC001228364471 1069611233 /nfs/dbraw/zinc/61/12/33/1069611233.db2.gz DFIOQERTACOFMR-CQSZACIVSA-O 1 0 453.476 -0.316 20 5 JBBDRO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([NH2+]CCS(=O)(=O)N2CCNCC2)CC1 ZINC001246098432 1069639476 /nfs/dbraw/zinc/63/94/76/1069639476.db2.gz BCKDKJVIYBQIAP-UHFFFAOYSA-N 1 0 461.566 -0.428 20 5 JBBDRO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C1CCN(c2ccc([N+](=O)[O-])c(OC)c2)CC1 ZINC001256090682 1069717699 /nfs/dbraw/zinc/71/76/99/1069717699.db2.gz WUHHDSWNCVEGAI-UHFFFAOYSA-N 1 0 451.480 -0.043 20 5 JBBDRO COc1cc(N2CCC([NH2+]CC(=O)N3CCC[C@H]3C(=O)NCC(N)=O)CC2)ccc1[N+](=O)[O-] ZINC001256093661 1069717771 /nfs/dbraw/zinc/71/77/71/1069717771.db2.gz CYRGEDSKBQXRMH-KRWDZBQOSA-N 1 0 462.507 -0.246 20 5 JBBDRO COc1cc(N2CCC([NH2+][C@H]3[C@H](n4ccc(=O)[nH]c4=O)O[C@H](CO)[C@H]3O)CC2)ccc1[N+](=O)[O-] ZINC001256103642 1069718657 /nfs/dbraw/zinc/71/86/57/1069718657.db2.gz WWCPVISEOJCTMK-VBSBHUPXSA-N 1 0 477.474 -0.257 20 5 JBBDRO C[NH+](C)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001290446233 1069918500 /nfs/dbraw/zinc/91/85/00/1069918500.db2.gz VBFIXTFUHKWLFA-KRWDZBQOSA-N 1 0 453.521 -0.020 20 5 JBBDRO C[NH+](C)CC(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001290446234 1069918556 /nfs/dbraw/zinc/91/85/56/1069918556.db2.gz VBFIXTFUHKWLFA-QGZVFWFLSA-N 1 0 453.521 -0.020 20 5 JBBDRO O=C(C[NH+]1CCC(OCCO)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307655051 1070342473 /nfs/dbraw/zinc/34/24/73/1070342473.db2.gz VYWZPPCSOWXOAD-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(C[N@@H+](CCO)C1CCOCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307691046 1070343645 /nfs/dbraw/zinc/34/36/45/1070343645.db2.gz AZLGHDFQOIHMJN-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(CN1CC[N@@H+]2C[C@H](O)C[C@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307884384 1070345131 /nfs/dbraw/zinc/34/51/31/1070345131.db2.gz FFWAXDLHWOFKSD-DLBZAZTESA-N 1 0 453.521 -0.822 20 5 JBBDRO C[NH+](C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1=O ZINC001440440578 1070794023 /nfs/dbraw/zinc/79/40/23/1070794023.db2.gz ZRMYYYAMKADWBW-HNNXBMFYSA-N 1 0 453.521 -0.162 20 5 JBBDRO C[NH+](C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1=O ZINC001440440582 1070793915 /nfs/dbraw/zinc/79/39/15/1070793915.db2.gz ZRMYYYAMKADWBW-OAHLLOKOSA-N 1 0 453.521 -0.162 20 5 JBBDRO CN(CC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001446690309 1070811859 /nfs/dbraw/zinc/81/18/59/1070811859.db2.gz DHNJNIIGZYDVRQ-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(C[N@@H+]1CC[C@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001460028883 1070843441 /nfs/dbraw/zinc/84/34/41/1070843441.db2.gz JQZZBWJRQFRQJL-IBGZPJMESA-N 1 0 451.505 -0.360 20 5 JBBDRO O=C(C[N@@H+]1CC[C@@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001460028885 1070843955 /nfs/dbraw/zinc/84/39/55/1070843955.db2.gz JQZZBWJRQFRQJL-LJQANCHMSA-N 1 0 451.505 -0.360 20 5 JBBDRO CO[C@@]1(CO)CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001460363944 1070845948 /nfs/dbraw/zinc/84/59/48/1070845948.db2.gz OHPZKPCJLICFSY-IBGZPJMESA-N 1 0 456.521 -0.099 20 5 JBBDRO CO[C@]1(CO)CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001460363954 1070845532 /nfs/dbraw/zinc/84/55/32/1070845532.db2.gz OHPZKPCJLICFSY-LJQANCHMSA-N 1 0 456.521 -0.099 20 5 JBBDRO CO[C@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@](C)(CO)C1 ZINC001460619669 1070847113 /nfs/dbraw/zinc/84/71/13/1070847113.db2.gz MDFNDTQOBATGRO-APWZRJJASA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@](C)(CO)C1 ZINC001460619677 1070847332 /nfs/dbraw/zinc/84/73/32/1070847332.db2.gz MDFNDTQOBATGRO-LPHOPBHVSA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@](C)(CO)C1 ZINC001460619685 1070847027 /nfs/dbraw/zinc/84/70/27/1070847027.db2.gz MDFNDTQOBATGRO-QFBILLFUSA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@](C)(CO)C1 ZINC001460619693 1070847247 /nfs/dbraw/zinc/84/72/47/1070847247.db2.gz MDFNDTQOBATGRO-VQIMIIECSA-N 1 0 456.521 -0.101 20 5 JBBDRO O=C(C[N@H+]1CCC[C@H](OCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473385637 1068260652 /nfs/dbraw/zinc/26/06/52/1068260652.db2.gz DUWHDJQSCXVWAH-KRWDZBQOSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(C[N@H+]1CCC[C@@H](OCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473385643 1068260598 /nfs/dbraw/zinc/26/05/98/1068260598.db2.gz DUWHDJQSCXVWAH-QGZVFWFLSA-N 1 0 456.521 -0.099 20 5 JBBDRO COC[C@@]1(CO)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473479255 1068261196 /nfs/dbraw/zinc/26/11/96/1068261196.db2.gz GOWXTGSOLFWXKI-IBGZPJMESA-N 1 0 456.521 -0.242 20 5 JBBDRO COC[C@]1(CO)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473479257 1068261276 /nfs/dbraw/zinc/26/12/76/1068261276.db2.gz GOWXTGSOLFWXKI-LJQANCHMSA-N 1 0 456.521 -0.242 20 5 JBBDRO CO[C@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@](C)(CO)C1 ZINC001473712246 1068262792 /nfs/dbraw/zinc/26/27/92/1068262792.db2.gz WDQUEWXDTUJSTC-APWZRJJASA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@](C)(CO)C1 ZINC001473712247 1068262442 /nfs/dbraw/zinc/26/24/42/1068262442.db2.gz WDQUEWXDTUJSTC-LPHOPBHVSA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@](C)(CO)C1 ZINC001473712248 1068262853 /nfs/dbraw/zinc/26/28/53/1068262853.db2.gz WDQUEWXDTUJSTC-QFBILLFUSA-N 1 0 456.521 -0.101 20 5 JBBDRO CO[C@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@](C)(CO)C1 ZINC001473712249 1068262695 /nfs/dbraw/zinc/26/26/95/1068262695.db2.gz WDQUEWXDTUJSTC-VQIMIIECSA-N 1 0 456.521 -0.101 20 5 JBBDRO C[NH+](C)CCN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001531293555 1068893893 /nfs/dbraw/zinc/89/38/93/1068893893.db2.gz HQGZSNQYDBTTCK-KRWDZBQOSA-N 1 0 453.521 -0.020 20 5 JBBDRO C[NH+](C)CCN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001531293560 1068893917 /nfs/dbraw/zinc/89/39/17/1068893917.db2.gz HQGZSNQYDBTTCK-QGZVFWFLSA-N 1 0 453.521 -0.020 20 5 JBBDRO COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CN(C)CC[N@H+](C)C3)CC2)cc1[N+](=O)[O-] ZINC001538557468 1068900663 /nfs/dbraw/zinc/90/06/63/1068900663.db2.gz UAABIOYRDQMURC-UHFFFAOYSA-N 1 0 455.537 -0.070 20 5 JBBDRO COC1(CO)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001559953500 1069276839 /nfs/dbraw/zinc/27/68/39/1069276839.db2.gz UKEVLOBQMTXEDP-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO CN(CC(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001565566828 1069293551 /nfs/dbraw/zinc/29/35/51/1069293551.db2.gz JFAKENZSDHUFBK-UHFFFAOYSA-N 1 0 453.521 -0.018 20 5 JBBDRO C[NH+](C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC001586933043 1069318082 /nfs/dbraw/zinc/31/80/82/1069318082.db2.gz YTHAEULFHFLGET-HNNXBMFYSA-N 1 0 453.521 -0.162 20 5 JBBDRO C[NH+](C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O ZINC001586933045 1069318307 /nfs/dbraw/zinc/31/83/07/1069318307.db2.gz YTHAEULFHFLGET-OAHLLOKOSA-N 1 0 453.521 -0.162 20 5 JBBDRO CN(CC(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001597050680 1069356910 /nfs/dbraw/zinc/35/69/10/1069356910.db2.gz QIHFXHPZUBYMHN-KRWDZBQOSA-N 1 0 453.521 -0.020 20 5 JBBDRO CN(CC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001597050683 1069357006 /nfs/dbraw/zinc/35/70/06/1069357006.db2.gz QIHFXHPZUBYMHN-QGZVFWFLSA-N 1 0 453.521 -0.020 20 5 JBBDRO CN(CC(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001617046799 1069525282 /nfs/dbraw/zinc/52/52/82/1069525282.db2.gz GSYUUQBGTHZSEB-INIZCTEOSA-N 1 0 455.537 -0.262 20 5 JBBDRO CN(CC(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001617046808 1069525228 /nfs/dbraw/zinc/52/52/28/1069525228.db2.gz GSYUUQBGTHZSEB-MRXNPFEDSA-N 1 0 455.537 -0.262 20 5 JBBDRO O=C(C[N@H+]1CCC[C@H](OCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001617225551 1069527459 /nfs/dbraw/zinc/52/74/59/1069527459.db2.gz UAKQKWGULNBLAI-KRWDZBQOSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(C[N@H+]1CCC[C@@H](OCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001617225552 1069527367 /nfs/dbraw/zinc/52/73/67/1069527367.db2.gz UAKQKWGULNBLAI-QGZVFWFLSA-N 1 0 456.521 -0.099 20 5 JBBDRO COC[C@@]1(CO)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001617975079 1069555281 /nfs/dbraw/zinc/55/52/81/1069555281.db2.gz UVIFITPKTKZZTO-IBGZPJMESA-N 1 0 456.521 -0.242 20 5 JBBDRO COC[C@]1(CO)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001617975082 1069555418 /nfs/dbraw/zinc/55/54/18/1069555418.db2.gz UVIFITPKTKZZTO-LJQANCHMSA-N 1 0 456.521 -0.242 20 5 JBBDRO COC1(CO)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001619171259 1069604304 /nfs/dbraw/zinc/60/43/04/1069604304.db2.gz CVGKETDRUJTFBX-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO COCC[N@H+](C)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC001619873666 1069628525 /nfs/dbraw/zinc/62/85/25/1069628525.db2.gz WYEORKQMSMZDEK-GOSISDBHSA-N 1 0 486.533 -0.031 20 5 JBBDRO COCC[N@H+](C)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC001619873667 1069629278 /nfs/dbraw/zinc/62/92/78/1069629278.db2.gz WYEORKQMSMZDEK-SFHVURJKSA-N 1 0 486.533 -0.031 20 5 JBBDRO COC(=O)CN(CCN1CC[NH+](C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC001626189348 1069366283 /nfs/dbraw/zinc/36/62/83/1069366283.db2.gz QBEJNJLWVKLQFY-UHFFFAOYSA-N 1 0 450.496 -0.357 20 5 JBBDRO C[NH+]1CCC(CNC(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])(N2CCOCC2)CC1 ZINC001626500184 1069715215 /nfs/dbraw/zinc/71/52/15/1069715215.db2.gz PYLAZRISKYEXEE-UHFFFAOYSA-N 1 0 455.537 -0.214 20 5 JBBDRO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001633340434 1069766929 /nfs/dbraw/zinc/76/69/29/1069766929.db2.gz IKCCGYJAXHDCIT-INIZCTEOSA-N 1 0 455.537 -0.214 20 5 JBBDRO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001633340435 1069766730 /nfs/dbraw/zinc/76/67/30/1069766730.db2.gz IKCCGYJAXHDCIT-MRXNPFEDSA-N 1 0 455.537 -0.214 20 5 JBBDRO CNC(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001641755530 1069820965 /nfs/dbraw/zinc/82/09/65/1069820965.db2.gz MHTFTFXLHFUUNG-HNNXBMFYSA-N 1 0 453.521 -0.114 20 5 JBBDRO CNC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001641755531 1069821273 /nfs/dbraw/zinc/82/12/73/1069821273.db2.gz MHTFTFXLHFUUNG-OAHLLOKOSA-N 1 0 453.521 -0.114 20 5 JBBDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)CC1(O)CCOCC1 ZINC001642726011 1069829809 /nfs/dbraw/zinc/82/98/09/1069829809.db2.gz CPFACUFUBTZLCG-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO CN1CCN(S(=O)(=O)c2ccc(N3CCN(CC[NH+](C)C)C(=O)C3)c([N+](=O)[O-])c2)CC1 ZINC001642888549 1069830407 /nfs/dbraw/zinc/83/04/07/1069830407.db2.gz MYPZSWDXITVTAW-UHFFFAOYSA-N 1 0 454.553 -0.259 20 5 JBBDRO CN(C)C(=O)CN(CC[NH+](C)C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC001642918476 1069830039 /nfs/dbraw/zinc/83/00/39/1069830039.db2.gz KNIJSGQZRJNPHP-UHFFFAOYSA-N 1 0 456.569 -0.013 20 5 JBBDRO CNC(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001644595098 1069840811 /nfs/dbraw/zinc/84/08/11/1069840811.db2.gz QBXGMDSZQKGYEI-HNNXBMFYSA-N 1 0 453.521 -0.114 20 5 JBBDRO CNC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001644595099 1069841105 /nfs/dbraw/zinc/84/11/05/1069841105.db2.gz QBXGMDSZQKGYEI-OAHLLOKOSA-N 1 0 453.521 -0.114 20 5 JBBDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1(CO)CCOCC1 ZINC001645287213 1069848411 /nfs/dbraw/zinc/84/84/11/1069848411.db2.gz KFTLKFZQKCOJJJ-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO O=C(C[N@@H+]1CC[C@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001645456642 1069850933 /nfs/dbraw/zinc/85/09/33/1069850933.db2.gz NSXRANZOQPVVRH-IBGZPJMESA-N 1 0 451.505 -0.360 20 5 JBBDRO O=C(C[N@@H+]1CC[C@@]2(CNC(=O)C2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001645456643 1069850312 /nfs/dbraw/zinc/85/03/12/1069850312.db2.gz NSXRANZOQPVVRH-LJQANCHMSA-N 1 0 451.505 -0.360 20 5 JBBDRO CO[C@@]1(CO)CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001647428540 1069856659 /nfs/dbraw/zinc/85/66/59/1069856659.db2.gz DXZHIVXYASKGBG-IBGZPJMESA-N 1 0 456.521 -0.099 20 5 JBBDRO CO[C@]1(CO)CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001647428541 1069856040 /nfs/dbraw/zinc/85/60/40/1069856040.db2.gz DXZHIVXYASKGBG-LJQANCHMSA-N 1 0 456.521 -0.099 20 5 JBBDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC1(O)CCOCC1 ZINC001653300081 1069878880 /nfs/dbraw/zinc/87/88/80/1069878880.db2.gz WOOCMWBDNXKKGJ-UHFFFAOYSA-N 1 0 456.521 -0.099 20 5 JBBDRO CN(C)C(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001653881365 1069888448 /nfs/dbraw/zinc/88/84/48/1069888448.db2.gz XLDQQZWJRGCMFJ-HNNXBMFYSA-N 1 0 453.521 -0.162 20 5 JBBDRO CN(C)C(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001653881366 1069888658 /nfs/dbraw/zinc/88/86/58/1069888658.db2.gz XLDQQZWJRGCMFJ-OAHLLOKOSA-N 1 0 453.521 -0.162 20 5 JBBDRO CN(C)C(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001654720698 1069897184 /nfs/dbraw/zinc/89/71/84/1069897184.db2.gz XJZZBNMGLKBSDN-HNNXBMFYSA-N 1 0 453.521 -0.162 20 5 JBBDRO CN(C)C(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001654720699 1069897572 /nfs/dbraw/zinc/89/75/72/1069897572.db2.gz XJZZBNMGLKBSDN-OAHLLOKOSA-N 1 0 453.521 -0.162 20 5 JBBDRO CNC(=O)[C@@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001658458147 1069912288 /nfs/dbraw/zinc/91/22/88/1069912288.db2.gz LCJFQOFHEOCVFD-IBGZPJMESA-N 1 0 453.521 -0.114 20 5 JBBDRO CNC(=O)[C@]1(C)CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001658458148 1069912526 /nfs/dbraw/zinc/91/25/26/1069912526.db2.gz LCJFQOFHEOCVFD-LJQANCHMSA-N 1 0 453.521 -0.114 20 5 JBBDRO