smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000045396376 1068017586 /nfs/dbraw/zinc/01/75/86/1068017586.db2.gz PALMADDZEGLUMZ-UHFFFAOYSA-N 0 1 484.579 -0.585 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000104947764 1067726173 /nfs/dbraw/zinc/72/61/73/1067726173.db2.gz QCOYJYWOOYIHBL-UHFFFAOYSA-N 0 1 454.553 -0.165 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000105498438 1067956463 /nfs/dbraw/zinc/95/64/63/1067956463.db2.gz UDHSNYOKADJFOC-UHFFFAOYSA-N 0 1 484.579 -0.585 20 5 JBBDMN C[C@H](Nc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000506795261 1067888045 /nfs/dbraw/zinc/88/80/45/1067888045.db2.gz GLYIMPZJVYXPGW-KBPBESRZSA-N 0 1 491.592 -0.214 20 5 JBBDMN C[C@@H](Nc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000506795269 1067887803 /nfs/dbraw/zinc/88/78/03/1067887803.db2.gz GLYIMPZJVYXPGW-KGLIPLIRSA-N 0 1 491.592 -0.214 20 5 JBBDMN C[C@H](Nc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000506795272 1067888068 /nfs/dbraw/zinc/88/80/68/1067888068.db2.gz GLYIMPZJVYXPGW-UONOGXRCSA-N 0 1 491.592 -0.214 20 5 JBBDMN C[C@@H](Nc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000506795275 1067887931 /nfs/dbraw/zinc/88/79/31/1067887931.db2.gz GLYIMPZJVYXPGW-ZIAGYGMSSA-N 0 1 491.592 -0.214 20 5 JBBDMN CN(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000506840224 1067889836 /nfs/dbraw/zinc/88/98/36/1067889836.db2.gz OIOBRMIJXSFWQS-UHFFFAOYSA-N 0 1 484.579 -0.585 20 5 JBBDMN CN(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000514453886 1067797277 /nfs/dbraw/zinc/79/72/77/1067797277.db2.gz AWPPVKZFXUOARB-UHFFFAOYSA-N 0 1 454.553 -0.259 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000514483004 1067808919 /nfs/dbraw/zinc/80/89/19/1067808919.db2.gz RNRBOHCMHDGINF-UHFFFAOYSA-N 0 1 468.536 -0.638 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000515480718 1067819835 /nfs/dbraw/zinc/81/98/35/1067819835.db2.gz XFIOZXXRODZPJU-UHFFFAOYSA-N 0 1 482.563 -0.294 20 5 JBBDMN CC(=O)N1CCN(C(=O)CCNc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000517394107 1067859678 /nfs/dbraw/zinc/85/96/78/1067859678.db2.gz WYBSQVXHIDNISE-UHFFFAOYSA-N 0 1 470.552 -0.073 20 5 JBBDMN NC(=O)[C@@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608201 1067879656 /nfs/dbraw/zinc/87/96/56/1067879656.db2.gz HATJDKILUAKEKN-KRWDZBQOSA-N 0 1 468.536 -0.050 20 5 JBBDMN NC(=O)[C@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518608202 1067879768 /nfs/dbraw/zinc/87/97/68/1067879768.db2.gz HATJDKILUAKEKN-QGZVFWFLSA-N 0 1 468.536 -0.050 20 5 JBBDMN NC(=O)[C@@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689674 1067923345 /nfs/dbraw/zinc/92/33/45/1067923345.db2.gz LBRXVAQULOELOS-KRWDZBQOSA-N 0 1 468.536 -0.050 20 5 JBBDMN NC(=O)[C@H]1CCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000521689678 1067923473 /nfs/dbraw/zinc/92/34/73/1067923473.db2.gz LBRXVAQULOELOS-QGZVFWFLSA-N 0 1 468.536 -0.050 20 5 JBBDMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC(=O)N2CCNCC2)CC1 ZINC000555416035 1067977387 /nfs/dbraw/zinc/97/73/87/1067977387.db2.gz HTVJPWLYYLYOKK-UHFFFAOYSA-N 0 1 453.521 -0.148 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)c([N+](=O)[O-])c1 ZINC000603627507 1068049119 /nfs/dbraw/zinc/04/91/19/1068049119.db2.gz JJDGCQVXQUZTDY-UHFFFAOYSA-N 0 1 464.570 -0.637 20 5 JBBDMN CCOC(=O)C=c1sc(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)c(=O)n1CC(=O)N1CCOCC1 ZINC000603783843 1068052020 /nfs/dbraw/zinc/05/20/20/1068052020.db2.gz MFXYWQHZGPISLU-UHFFFAOYSA-N 0 1 493.494 -0.437 20 5 JBBDMN CC(C)NC(=O)C(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 ZINC000612114203 1067689099 /nfs/dbraw/zinc/68/90/99/1067689099.db2.gz UEFUCBSIAFICJN-UHFFFAOYSA-N 0 1 470.552 -0.392 20 5 JBBDMN CN(C)CCNS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000748082893 1067640211 /nfs/dbraw/zinc/64/02/11/1067640211.db2.gz LVQSFXWXBPRTQX-UHFFFAOYSA-N 0 1 465.554 -0.491 20 5 JBBDMN O=C(CN1CCC(C(=O)NCCO)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000749672748 1069165547 /nfs/dbraw/zinc/16/55/47/1069165547.db2.gz CSEUQQLVJUURID-UHFFFAOYSA-N 0 1 483.547 -0.752 20 5 JBBDMN O=C(CN1CCC(C(=O)NCCO)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000749675676 1069165412 /nfs/dbraw/zinc/16/54/12/1069165412.db2.gz WHMVSHGFHGLYLQ-UHFFFAOYSA-N 0 1 483.547 -0.752 20 5 JBBDMN O=C(c1[nH]nc2ccc([N+](=O)[O-])cc21)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000919817216 1068266285 /nfs/dbraw/zinc/26/62/85/1068266285.db2.gz IOUOFZILVNFKHQ-GFCCVEGCSA-N 0 1 457.490 -0.254 20 5 JBBDMN O=C(c1[nH]nc2ccc([N+](=O)[O-])cc21)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000919817217 1068266449 /nfs/dbraw/zinc/26/64/49/1068266449.db2.gz IOUOFZILVNFKHQ-LBPRGKRZSA-N 0 1 457.490 -0.254 20 5 JBBDMN O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC001146196920 1068598498 /nfs/dbraw/zinc/59/84/98/1068598498.db2.gz PLHWUCGIGMXRLY-INIZCTEOSA-N 0 1 455.537 -0.214 20 5 JBBDMN O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC001146196990 1068598848 /nfs/dbraw/zinc/59/88/48/1068598848.db2.gz PLHWUCGIGMXRLY-MRXNPFEDSA-N 0 1 455.537 -0.214 20 5 JBBDMN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CCCN(CCN2CCOCC2)C1 ZINC001153327735 1069277252 /nfs/dbraw/zinc/27/72/52/1069277252.db2.gz XJHYZQCEHVIAED-INIZCTEOSA-N 0 1 455.537 -0.214 20 5 JBBDMN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CCCN(CCN2CCOCC2)C1 ZINC001153327736 1069277450 /nfs/dbraw/zinc/27/74/50/1069277450.db2.gz XJHYZQCEHVIAED-MRXNPFEDSA-N 0 1 455.537 -0.214 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])cc[n+]1[O-])c(N)nc2=O ZINC001158979492 1069322907 /nfs/dbraw/zinc/32/29/07/1069322907.db2.gz AOVXESPFCCHOSR-ZDUSSCGKSA-N 0 1 462.423 -0.793 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])cc(Cl)[n+]1[O-])c(N)nc2=O ZINC001158982066 1069324279 /nfs/dbraw/zinc/32/42/79/1069324279.db2.gz RLWBHCDCQAOCQE-ZDUSSCGKSA-N 0 1 496.868 -0.140 20 5 JBBDMN Cc1c([N+](=O)[O-])cc[n+]([O-])c1-n1c2c(ncn2COCCOC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001158982085 1069324374 /nfs/dbraw/zinc/32/43/74/1069324374.db2.gz RWHRDXHSHDIRMS-ZDUSSCGKSA-N 0 1 476.450 -0.485 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1c(Cl)[n+]([O-])ccc1[N+](=O)[O-])c(N)nc2=O ZINC001158982169 1069323941 /nfs/dbraw/zinc/32/39/41/1069323941.db2.gz UEAMPMRNZZDRAR-NSHDSACASA-N 0 1 496.868 -0.140 20 5 JBBDMN CCOC(=O)c1nc(Cl)nc(-n2cncc2C[C@H](N)C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162842451 1069443230 /nfs/dbraw/zinc/44/32/30/1069443230.db2.gz LIKZKFFEZURXQG-QWRGUYRKSA-N 0 1 480.869 -0.253 20 5 JBBDMN COC(=O)c1nc(Cl)nc(-n2cncc2C[C@H](N)C(=O)N2CCC[C@H]2C(N)=O)c1[N+](=O)[O-] ZINC001162842652 1069443159 /nfs/dbraw/zinc/44/31/59/1069443159.db2.gz RDYXELZELZFNAR-UWVGGRQHSA-N 0 1 466.842 -0.643 20 5 JBBDMN O=C(CN1CCC(OCCO)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001168951262 1068493353 /nfs/dbraw/zinc/49/33/53/1068493353.db2.gz YYESUECATOCKQP-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975527 1068493501 /nfs/dbraw/zinc/49/35/01/1068493501.db2.gz WENZSWOLALCZGX-AJNGGQMLSA-N 0 1 481.510 -0.345 20 5 JBBDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975539 1068493745 /nfs/dbraw/zinc/49/37/45/1068493745.db2.gz WENZSWOLALCZGX-KBXIAJHMSA-N 0 1 481.510 -0.345 20 5 JBBDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975543 1068493497 /nfs/dbraw/zinc/49/34/97/1068493497.db2.gz WENZSWOLALCZGX-QPSCCSFWSA-N 0 1 481.510 -0.345 20 5 JBBDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168975547 1068493392 /nfs/dbraw/zinc/49/33/92/1068493392.db2.gz WENZSWOLALCZGX-XGUBFFRZSA-N 0 1 481.510 -0.345 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1c[n+]([O-])c(Cl)cc1[N+](=O)[O-])c(N)nc2=O ZINC001169980876 1068505982 /nfs/dbraw/zinc/50/59/82/1068505982.db2.gz BJOKROHUNGJJAJ-ZDUSSCGKSA-N 0 1 496.868 -0.140 20 5 JBBDMN Cc1c[n+]([O-])c(-n2c3c(ncn3COCCOC(=O)[C@@H](N)C(C)C)c(=O)nc2N)cc1[N+](=O)[O-] ZINC001169982910 1068506630 /nfs/dbraw/zinc/50/66/30/1068506630.db2.gz QKVPNGNRCLUPEG-AWEZNQCLSA-N 0 1 476.450 -0.485 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1c[n+]([O-])ccc1[N+](=O)[O-])c(N)nc2=O ZINC001169982967 1068506610 /nfs/dbraw/zinc/50/66/10/1068506610.db2.gz RUFFYYYAWVRPHL-ZDUSSCGKSA-N 0 1 462.423 -0.793 20 5 JBBDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1cc([N+](=O)[O-])c(=O)n(C)c1)c(N)nc2=O ZINC001169982976 1068506697 /nfs/dbraw/zinc/50/66/97/1068506697.db2.gz RZKCDHOZIZZQCE-ZDUSSCGKSA-N 0 1 476.450 -0.728 20 5 JBBDMN Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c2n1[C@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172901843 1068639733 /nfs/dbraw/zinc/63/97/33/1068639733.db2.gz QEVQDSWGINZXQK-AYCDZVMBSA-N 0 1 471.474 -0.219 20 5 JBBDMN Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c2n1[C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172901844 1068639842 /nfs/dbraw/zinc/63/98/42/1068639842.db2.gz QEVQDSWGINZXQK-PYMGOFIGSA-N 0 1 471.474 -0.219 20 5 JBBDMN COc1ccc([N+](=O)[O-])c(C[C@@H](C)N[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)c1F ZINC001173185319 1068641568 /nfs/dbraw/zinc/64/15/68/1068641568.db2.gz YIPOFSZWKHEHFL-DXHVUENVSA-N 0 1 454.411 -0.155 20 5 JBBDMN COc1ccc([N+](=O)[O-])c(C[C@H](C)N[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)c1F ZINC001173185333 1068641333 /nfs/dbraw/zinc/64/13/33/1068641333.db2.gz YIPOFSZWKHEHFL-MGFVZNILSA-N 0 1 454.411 -0.155 20 5 JBBDMN COc1cc(N2CCC(N[C@H]3[C@H](n4ccc(=O)[nH]c4=O)O[C@H](CO)[C@H]3O)CC2)ccc1[N+](=O)[O-] ZINC001256103642 1069718672 /nfs/dbraw/zinc/71/86/72/1069718672.db2.gz WWCPVISEOJCTMK-VBSBHUPXSA-N 0 1 477.474 -0.257 20 5 JBBDMN CN(C)CC(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001290446233 1069918506 /nfs/dbraw/zinc/91/85/06/1069918506.db2.gz VBFIXTFUHKWLFA-KRWDZBQOSA-N 0 1 453.521 -0.020 20 5 JBBDMN CN(C)CC(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001290446234 1069918560 /nfs/dbraw/zinc/91/85/60/1069918560.db2.gz VBFIXTFUHKWLFA-QGZVFWFLSA-N 0 1 453.521 -0.020 20 5 JBBDMN O=C(CN1CCC(OCCO)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001307655051 1070342499 /nfs/dbraw/zinc/34/24/99/1070342499.db2.gz VYWZPPCSOWXOAD-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN CN(CC(=O)N1CCC(O)(CN2CCOCC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001446690309 1070811882 /nfs/dbraw/zinc/81/18/82/1070811882.db2.gz DHNJNIIGZYDVRQ-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN CO[C@@]1(CO)CCCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001460363944 1070846004 /nfs/dbraw/zinc/84/60/04/1070846004.db2.gz OHPZKPCJLICFSY-IBGZPJMESA-N 0 1 456.521 -0.099 20 5 JBBDMN CO[C@]1(CO)CCCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001460363954 1070845594 /nfs/dbraw/zinc/84/55/94/1070845594.db2.gz OHPZKPCJLICFSY-LJQANCHMSA-N 0 1 456.521 -0.099 20 5 JBBDMN CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@](C)(CO)C1 ZINC001460619669 1070847179 /nfs/dbraw/zinc/84/71/79/1070847179.db2.gz MDFNDTQOBATGRO-APWZRJJASA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@](C)(CO)C1 ZINC001460619677 1070847388 /nfs/dbraw/zinc/84/73/88/1070847388.db2.gz MDFNDTQOBATGRO-LPHOPBHVSA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@](C)(CO)C1 ZINC001460619685 1070847081 /nfs/dbraw/zinc/84/70/81/1070847081.db2.gz MDFNDTQOBATGRO-QFBILLFUSA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@](C)(CO)C1 ZINC001460619693 1070847305 /nfs/dbraw/zinc/84/73/05/1070847305.db2.gz MDFNDTQOBATGRO-VQIMIIECSA-N 0 1 456.521 -0.101 20 5 JBBDMN O=C(CN1CCC[C@H](OCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473385637 1068260666 /nfs/dbraw/zinc/26/06/66/1068260666.db2.gz DUWHDJQSCXVWAH-KRWDZBQOSA-N 0 1 456.521 -0.099 20 5 JBBDMN O=C(CN1CCC[C@@H](OCCO)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473385643 1068260614 /nfs/dbraw/zinc/26/06/14/1068260614.db2.gz DUWHDJQSCXVWAH-QGZVFWFLSA-N 0 1 456.521 -0.099 20 5 JBBDMN COC[C@@]1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473479255 1068261223 /nfs/dbraw/zinc/26/12/23/1068261223.db2.gz GOWXTGSOLFWXKI-IBGZPJMESA-N 0 1 456.521 -0.242 20 5 JBBDMN COC[C@]1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001473479257 1068261298 /nfs/dbraw/zinc/26/12/98/1068261298.db2.gz GOWXTGSOLFWXKI-LJQANCHMSA-N 0 1 456.521 -0.242 20 5 JBBDMN CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@](C)(CO)C1 ZINC001473712246 1068262813 /nfs/dbraw/zinc/26/28/13/1068262813.db2.gz WDQUEWXDTUJSTC-APWZRJJASA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@](C)(CO)C1 ZINC001473712247 1068262480 /nfs/dbraw/zinc/26/24/80/1068262480.db2.gz WDQUEWXDTUJSTC-LPHOPBHVSA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@](C)(CO)C1 ZINC001473712248 1068262868 /nfs/dbraw/zinc/26/28/68/1068262868.db2.gz WDQUEWXDTUJSTC-QFBILLFUSA-N 0 1 456.521 -0.101 20 5 JBBDMN CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@](C)(CO)C1 ZINC001473712249 1068262712 /nfs/dbraw/zinc/26/27/12/1068262712.db2.gz WDQUEWXDTUJSTC-VQIMIIECSA-N 0 1 456.521 -0.101 20 5 JBBDMN COC1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001559953500 1069276853 /nfs/dbraw/zinc/27/68/53/1069276853.db2.gz UKEVLOBQMTXEDP-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN CN(CC(=O)N[C@H]1CCN(CCN2CCOCC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001617046799 1069525296 /nfs/dbraw/zinc/52/52/96/1069525296.db2.gz GSYUUQBGTHZSEB-INIZCTEOSA-N 0 1 455.537 -0.262 20 5 JBBDMN CN(CC(=O)N[C@@H]1CCN(CCN2CCOCC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001617046808 1069525238 /nfs/dbraw/zinc/52/52/38/1069525238.db2.gz GSYUUQBGTHZSEB-MRXNPFEDSA-N 0 1 455.537 -0.262 20 5 JBBDMN O=C(CN1CCC[C@H](OCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001617225551 1069527477 /nfs/dbraw/zinc/52/74/77/1069527477.db2.gz UAKQKWGULNBLAI-KRWDZBQOSA-N 0 1 456.521 -0.099 20 5 JBBDMN O=C(CN1CCC[C@@H](OCCO)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001617225552 1069527394 /nfs/dbraw/zinc/52/73/94/1069527394.db2.gz UAKQKWGULNBLAI-QGZVFWFLSA-N 0 1 456.521 -0.099 20 5 JBBDMN COC[C@@]1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001617975079 1069555313 /nfs/dbraw/zinc/55/53/13/1069555313.db2.gz UVIFITPKTKZZTO-IBGZPJMESA-N 0 1 456.521 -0.242 20 5 JBBDMN COC[C@]1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001617975082 1069555436 /nfs/dbraw/zinc/55/54/36/1069555436.db2.gz UVIFITPKTKZZTO-LJQANCHMSA-N 0 1 456.521 -0.242 20 5 JBBDMN COC1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001619171259 1069604313 /nfs/dbraw/zinc/60/43/13/1069604313.db2.gz CVGKETDRUJTFBX-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC001626189348 1069366303 /nfs/dbraw/zinc/36/63/03/1069366303.db2.gz QBEJNJLWVKLQFY-UHFFFAOYSA-N 0 1 450.496 -0.357 20 5 JBBDMN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC001633340434 1069766939 /nfs/dbraw/zinc/76/69/39/1069766939.db2.gz IKCCGYJAXHDCIT-INIZCTEOSA-N 0 1 455.537 -0.214 20 5 JBBDMN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC001633340435 1069766764 /nfs/dbraw/zinc/76/67/64/1069766764.db2.gz IKCCGYJAXHDCIT-MRXNPFEDSA-N 0 1 455.537 -0.214 20 5 JBBDMN CNC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001641755530 1069821018 /nfs/dbraw/zinc/82/10/18/1069821018.db2.gz MHTFTFXLHFUUNG-HNNXBMFYSA-N 0 1 453.521 -0.114 20 5 JBBDMN CNC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001641755531 1069821307 /nfs/dbraw/zinc/82/13/07/1069821307.db2.gz MHTFTFXLHFUUNG-OAHLLOKOSA-N 0 1 453.521 -0.114 20 5 JBBDMN CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)CC1(O)CCOCC1 ZINC001642726011 1069829846 /nfs/dbraw/zinc/82/98/46/1069829846.db2.gz CPFACUFUBTZLCG-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN CNC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001644595098 1069840866 /nfs/dbraw/zinc/84/08/66/1069840866.db2.gz QBXGMDSZQKGYEI-HNNXBMFYSA-N 0 1 453.521 -0.114 20 5 JBBDMN CNC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC001644595099 1069841147 /nfs/dbraw/zinc/84/11/47/1069841147.db2.gz QBXGMDSZQKGYEI-OAHLLOKOSA-N 0 1 453.521 -0.114 20 5 JBBDMN CO[C@@]1(CO)CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001647428540 1069856716 /nfs/dbraw/zinc/85/67/16/1069856716.db2.gz DXZHIVXYASKGBG-IBGZPJMESA-N 0 1 456.521 -0.099 20 5 JBBDMN CO[C@]1(CO)CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001647428541 1069856104 /nfs/dbraw/zinc/85/61/04/1069856104.db2.gz DXZHIVXYASKGBG-LJQANCHMSA-N 0 1 456.521 -0.099 20 5 JBBDMN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)CC1(O)CCOCC1 ZINC001653300081 1069878918 /nfs/dbraw/zinc/87/89/18/1069878918.db2.gz WOOCMWBDNXKKGJ-UHFFFAOYSA-N 0 1 456.521 -0.099 20 5 JBBDMN