smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000096125822 569736302 /nfs/dbraw/zinc/73/63/02/569736302.db2.gz SOKTVMLAXPZXTQ-DEOSSOPVSA-N 1 1 483.515 4.020 50 5 JIBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]([NH2+]C[C@H]1COc2ccccc2O1)c1ccccc1 ZINC000058164494 195369845 /nfs/dbraw/zinc/36/98/45/195369845.db2.gz HBFCWCPWFPIVTR-JTSKRJEESA-N 1 1 453.882 4.358 50 5 JIBAMO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000016189135 523928140 /nfs/dbraw/zinc/92/81/40/523928140.db2.gz BCTZBFUXQILSER-UHFFFAOYSA-N 1 1 457.962 4.243 50 5 JIBAMO Cc1ccccc1OC[C@H](O)C[NH2+][C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036155100 525312112 /nfs/dbraw/zinc/31/21/12/525312112.db2.gz VJXOXOMHIKDVGA-PKTZIBPZSA-N 1 1 474.517 4.267 50 5 JIBAMO O=C(CC[NH+]1CCN(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000017179102 556233830 /nfs/dbraw/zinc/23/38/30/556233830.db2.gz VTBWKUVXXSMHPR-MUUNZHRXSA-N 1 1 497.599 4.480 50 5 JIBAMO Cc1[nH+]ccn1C[C@H](C)CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000058146755 569602166 /nfs/dbraw/zinc/60/21/66/569602166.db2.gz PHYIVXHXQCQQDH-MRXNPFEDSA-N 1 1 457.556 4.266 50 5 JIBAMO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035871005 569718436 /nfs/dbraw/zinc/71/84/36/569718436.db2.gz ZUVHMSNDFHCNEA-AOYPEHQESA-N 1 1 492.526 4.053 50 5 JIBAMO O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681705 569643537 /nfs/dbraw/zinc/64/35/37/569643537.db2.gz UKZGQLSFVAEWSU-UHFFFAOYSA-N 1 1 495.967 4.373 50 5 JIBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000245329604 570066267 /nfs/dbraw/zinc/06/62/67/570066267.db2.gz TYWXRCUCKPLMIU-GGAORHGYSA-N 1 1 457.546 4.081 50 5 JIBAMO O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000008767991 554668627 /nfs/dbraw/zinc/66/86/27/554668627.db2.gz XKBIAOUGGYEXKI-UHFFFAOYSA-N 1 1 452.942 4.479 50 5 JIBAMO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCC[NH+]3CCC4(CC3)OCCO4)c12 ZINC000009461088 555228672 /nfs/dbraw/zinc/22/86/72/555228672.db2.gz UPDXQSKPVQPOLX-UHFFFAOYSA-N 1 1 497.551 4.192 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607866 555532047 /nfs/dbraw/zinc/53/20/47/555532047.db2.gz DNHIPCVCHGGQRF-PUWQJRQGSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607866 555532049 /nfs/dbraw/zinc/53/20/49/555532049.db2.gz DNHIPCVCHGGQRF-PUWQJRQGSA-N 1 1 497.507 4.232 50 5 JIBAMO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)[nH+]3)cc2)cc1[N+](=O)[O-] ZINC000015838401 556021918 /nfs/dbraw/zinc/02/19/18/556021918.db2.gz CGSPSJLAIYVVFF-UHFFFAOYSA-N 1 1 468.539 4.146 50 5 JIBAMO C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097546842 569745414 /nfs/dbraw/zinc/74/54/14/569745414.db2.gz JQTZLNSGAZKAIW-NTKDMRAZSA-N 1 1 464.591 4.334 50 5 JIBAMO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677509 569868685 /nfs/dbraw/zinc/86/86/85/569868685.db2.gz RWBHFHDWBSSXGJ-VWNXMTODSA-N 1 1 471.001 4.274 50 5 JIBAMO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677510 569868700 /nfs/dbraw/zinc/86/87/00/569868700.db2.gz RWBHFHDWBSSXGJ-UPVQGACJSA-N 1 1 471.001 4.274 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000229815969 570041346 /nfs/dbraw/zinc/04/13/46/570041346.db2.gz DNHIPCVCHGGQRF-VHOQWXFLSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000229815969 570041348 /nfs/dbraw/zinc/04/13/48/570041348.db2.gz DNHIPCVCHGGQRF-VHOQWXFLSA-N 1 1 497.507 4.232 50 5 JIBAMO Cc1ccc(N2C(=O)c3cc([N+](=O)[O-])c(N4CC[NH+](Cc5ccccc5)CC4)cc3C2=O)cc1 ZINC000020760100 195217456 /nfs/dbraw/zinc/21/74/56/195217456.db2.gz BZBROMHNIKLIIA-UHFFFAOYSA-N 1 1 456.502 4.026 50 5 JIBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]C[C@@H]1COc2ccccc2O1)c1ccccc1 ZINC000058164493 195369772 /nfs/dbraw/zinc/36/97/72/195369772.db2.gz HBFCWCPWFPIVTR-VGOFRKELSA-N 1 1 453.882 4.358 50 5 JIBAMO O=C(Nc1c2ccccc2oc1C(=O)N1CCC([NH+]2CCCCC2)CC1)c1ccc([N+](=O)[O-])o1 ZINC000020576228 555831033 /nfs/dbraw/zinc/83/10/33/555831033.db2.gz ZYUGTJFJKRJNQY-UHFFFAOYSA-N 1 1 466.494 4.277 50 5 JIBAMO CC[N@H+]1CCC[C@@H]1CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012566378 556064115 /nfs/dbraw/zinc/06/41/15/556064115.db2.gz CLVSVGQDKQQGML-YLJYHZDGSA-N 1 1 461.360 4.111 50 5 JIBAMO CCN1CCC[C@@H]1C[NH2+][C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012566378 556064118 /nfs/dbraw/zinc/06/41/18/556064118.db2.gz CLVSVGQDKQQGML-YLJYHZDGSA-N 1 1 461.360 4.111 50 5 JIBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740514 569655431 /nfs/dbraw/zinc/65/54/31/569655431.db2.gz TYWXRCUCKPLMIU-JTHBVZDNSA-N 1 1 457.546 4.081 50 5 JIBAMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCc1[nH+]ccn1Cc1ccccc1 ZINC000012559024 556049253 /nfs/dbraw/zinc/04/92/53/556049253.db2.gz LZVYZQVOEFGTDS-UHFFFAOYSA-N 1 1 483.594 4.059 50 5 JIBAMO CC[N@H+]1CCC[C@H]1CN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012566379 556064183 /nfs/dbraw/zinc/06/41/83/556064183.db2.gz CLVSVGQDKQQGML-FXAWDEMLSA-N 1 1 461.360 4.111 50 5 JIBAMO CCN1CCC[C@H]1C[NH2+][C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000012566379 556064187 /nfs/dbraw/zinc/06/41/87/556064187.db2.gz CLVSVGQDKQQGML-FXAWDEMLSA-N 1 1 461.360 4.111 50 5 JIBAMO O=[N+]([O-])c1ccccc1N1CC[NH+](C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000025462836 556217330 /nfs/dbraw/zinc/21/73/30/556217330.db2.gz WKAVNKFNXRMXEI-HSZRJFAPSA-N 1 1 483.515 4.162 50 5 JIBAMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000034707976 569650119 /nfs/dbraw/zinc/65/01/19/569650119.db2.gz SKRUUIMNKKXCBP-KRWDZBQOSA-N 1 1 469.505 4.156 50 5 JIBAMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000034707976 569650121 /nfs/dbraw/zinc/65/01/21/569650121.db2.gz SKRUUIMNKKXCBP-KRWDZBQOSA-N 1 1 469.505 4.156 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000104165420 569842218 /nfs/dbraw/zinc/84/22/18/569842218.db2.gz FHPNSECRCBHIPP-LRSLUSHPSA-N 1 1 459.502 4.034 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000104165420 569842219 /nfs/dbraw/zinc/84/22/19/569842219.db2.gz FHPNSECRCBHIPP-LRSLUSHPSA-N 1 1 459.502 4.034 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000016038856 556120854 /nfs/dbraw/zinc/12/08/54/556120854.db2.gz FHPNSECRCBHIPP-CBPXPLCBSA-N 1 1 459.502 4.034 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)C(C)(C)C ZINC000016038856 556120856 /nfs/dbraw/zinc/12/08/56/556120856.db2.gz FHPNSECRCBHIPP-CBPXPLCBSA-N 1 1 459.502 4.034 50 5 JIBAMO O=C(N[C@H](OC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000016041246 556121475 /nfs/dbraw/zinc/12/14/75/556121475.db2.gz CYCWZGBHULTEAA-QILLFSRXSA-N 1 1 464.777 4.302 50 5 JIBAMO O=C(N[C@H](OC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000016041355 556121493 /nfs/dbraw/zinc/12/14/93/556121493.db2.gz DZCYACFALBXCCJ-DHSIGJKJSA-N 1 1 464.777 4.302 50 5 JIBAMO O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000104916282 569846877 /nfs/dbraw/zinc/84/68/77/569846877.db2.gz ZUVHMSNDFHCNEA-RSXGOPAZSA-N 1 1 492.526 4.053 50 5 JIBAMO COc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915165 525229281 /nfs/dbraw/zinc/22/92/81/525229281.db2.gz XYFYVSKYSCYJIU-RPWUZVMVSA-N 1 1 453.458 4.408 50 5 JIBAMO CC[NH+]1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1 ZINC000009126632 554920796 /nfs/dbraw/zinc/92/07/96/554920796.db2.gz OFHRXRNUNZMWBG-DEOSSOPVSA-N 1 1 498.587 4.327 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607860 555531962 /nfs/dbraw/zinc/53/19/62/555531962.db2.gz DNHIPCVCHGGQRF-SRDXBBKJSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607860 555531968 /nfs/dbraw/zinc/53/19/68/555531968.db2.gz DNHIPCVCHGGQRF-SRDXBBKJSA-N 1 1 497.507 4.232 50 5 JIBAMO C[N@H+](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000031162480 556393383 /nfs/dbraw/zinc/39/33/83/556393383.db2.gz BHORVVPEJCLZAT-UHFFFAOYSA-N 1 1 458.824 4.166 50 5 JIBAMO C[N@@H+](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000031162480 556393388 /nfs/dbraw/zinc/39/33/88/556393388.db2.gz BHORVVPEJCLZAT-UHFFFAOYSA-N 1 1 458.824 4.166 50 5 JIBAMO C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097546839 569745312 /nfs/dbraw/zinc/74/53/12/569745312.db2.gz JQTZLNSGAZKAIW-CYFREDJKSA-N 1 1 464.591 4.334 50 5 JIBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]C[C@H]1COc2ccccc2O1)c1ccccc1 ZINC000058164496 195369816 /nfs/dbraw/zinc/36/98/16/195369816.db2.gz HBFCWCPWFPIVTR-HTAPYJJXSA-N 1 1 453.882 4.358 50 5 JIBAMO CCc1ccc(-c2nn(-c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)c3ccccc32)cc1 ZINC000016162068 523861091 /nfs/dbraw/zinc/86/10/91/523861091.db2.gz DLDMPGDNULTOPM-UHFFFAOYSA-N 1 1 469.545 4.275 50 5 JIBAMO COc1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](Cc2ccccc2)C4)cc1[N+](=O)[O-] ZINC000022633849 525433057 /nfs/dbraw/zinc/43/30/57/525433057.db2.gz OQCBDXCYMZRRAE-OAQYLSRUSA-N 1 1 450.520 4.077 50 5 JIBAMO COc1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](Cc2ccccc2)C4)cc1[N+](=O)[O-] ZINC000022633849 525433069 /nfs/dbraw/zinc/43/30/69/525433069.db2.gz OQCBDXCYMZRRAE-OAQYLSRUSA-N 1 1 450.520 4.077 50 5 JIBAMO O=C(N[C@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002129600 554059661 /nfs/dbraw/zinc/05/96/61/554059661.db2.gz CYCWZGBHULTEAA-QGPMSJSTSA-N 1 1 464.777 4.302 50 5 JIBAMO O=C(N[C@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002140430 554063765 /nfs/dbraw/zinc/06/37/65/554063765.db2.gz JKQCVFYUZYSNEZ-QGPMSJSTSA-N 1 1 464.777 4.302 50 5 JIBAMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000034707975 569650053 /nfs/dbraw/zinc/65/00/53/569650053.db2.gz SKRUUIMNKKXCBP-QGZVFWFLSA-N 1 1 469.505 4.156 50 5 JIBAMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000034707975 569650054 /nfs/dbraw/zinc/65/00/54/569650054.db2.gz SKRUUIMNKKXCBP-QGZVFWFLSA-N 1 1 469.505 4.156 50 5 JIBAMO CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870342 569718355 /nfs/dbraw/zinc/71/83/55/569718355.db2.gz IVRWSTOPOOHKEF-JFJYTDJESA-N 1 1 456.974 4.026 50 5 JIBAMO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677113 569868446 /nfs/dbraw/zinc/86/84/46/569868446.db2.gz ZUVHMSNDFHCNEA-AHWVRZQESA-N 1 1 492.526 4.053 50 5 JIBAMO CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(N(C)C)[NH+](C)C ZINC000008403287 554576411 /nfs/dbraw/zinc/57/64/11/554576411.db2.gz YIESPKNMVPXMRZ-UHFFFAOYSA-N 1 1 454.483 4.280 50 5 JIBAMO CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C(/N(C)C)[NH+](C)C ZINC000008403287 554576412 /nfs/dbraw/zinc/57/64/12/554576412.db2.gz YIESPKNMVPXMRZ-UHFFFAOYSA-N 1 1 454.483 4.280 50 5 JIBAMO CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=C(\N(C)C)[NH+](C)C ZINC000008403287 554576414 /nfs/dbraw/zinc/57/64/14/554576414.db2.gz YIESPKNMVPXMRZ-UHFFFAOYSA-N 1 1 454.483 4.280 50 5 JIBAMO O=C(N[C@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000009033499 554867632 /nfs/dbraw/zinc/86/76/32/554867632.db2.gz DZCYACFALBXCCJ-JCKWVBRZSA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO O=C(CC[NH+]1CCN(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017179105 556233707 /nfs/dbraw/zinc/23/37/07/556233707.db2.gz VTBWKUVXXSMHPR-NDEPHWFRSA-N 1 1 497.599 4.480 50 5 JIBAMO O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000032478168 556436324 /nfs/dbraw/zinc/43/63/24/556436324.db2.gz ULNIPNLLMGIFPQ-UHFFFAOYSA-N 1 1 467.529 4.328 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227092404 570039869 /nfs/dbraw/zinc/03/98/69/570039869.db2.gz DNHIPCVCHGGQRF-HAUPEQAHSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000227092404 570039870 /nfs/dbraw/zinc/03/98/70/570039870.db2.gz DNHIPCVCHGGQRF-HAUPEQAHSA-N 1 1 497.507 4.232 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248085761 570073770 /nfs/dbraw/zinc/07/37/70/570073770.db2.gz FHPNSECRCBHIPP-LNRXMEIDSA-N 1 1 459.502 4.034 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248085761 570073771 /nfs/dbraw/zinc/07/37/71/570073771.db2.gz FHPNSECRCBHIPP-LNRXMEIDSA-N 1 1 459.502 4.034 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165695 569677097 /nfs/dbraw/zinc/67/70/97/569677097.db2.gz DNHIPCVCHGGQRF-UWQCJCJPSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165695 569677099 /nfs/dbraw/zinc/67/70/99/569677099.db2.gz DNHIPCVCHGGQRF-UWQCJCJPSA-N 1 1 497.507 4.232 50 5 JIBAMO CC[N@H+]1CCC[C@H]1CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000035526408 569698852 /nfs/dbraw/zinc/69/88/52/569698852.db2.gz CLVSVGQDKQQGML-PXNSSMCTSA-N 1 1 461.360 4.111 50 5 JIBAMO CCN1CCC[C@H]1C[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000035526408 569698853 /nfs/dbraw/zinc/69/88/53/569698853.db2.gz CLVSVGQDKQQGML-PXNSSMCTSA-N 1 1 461.360 4.111 50 5 JIBAMO C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097546840 569745386 /nfs/dbraw/zinc/74/53/86/569745386.db2.gz JQTZLNSGAZKAIW-DVECYGJZSA-N 1 1 464.591 4.334 50 5 JIBAMO CC(C)(CNC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000058305449 195376662 /nfs/dbraw/zinc/37/66/62/195376662.db2.gz WJWRQKYIKBNINA-UHFFFAOYSA-N 1 1 451.445 4.103 50 5 JIBAMO O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000018271109 526697819 /nfs/dbraw/zinc/69/78/19/526697819.db2.gz YXGYLWSJRHXBSA-UHFFFAOYSA-N 1 1 465.941 4.359 50 5 JIBAMO O=C(N[C@@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002140431 554063736 /nfs/dbraw/zinc/06/37/36/554063736.db2.gz JKQCVFYUZYSNEZ-KYJSFNMBSA-N 1 1 464.777 4.302 50 5 JIBAMO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H](C)Cn2cc[nH+]c2C)c([N+](=O)[O-])c1 ZINC000058061383 569601954 /nfs/dbraw/zinc/60/19/54/569601954.db2.gz HCXMFBFPIXUCRH-QGZVFWFLSA-N 1 1 457.556 4.063 50 5 JIBAMO CCOCCC[N@H+](C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329808 569674887 /nfs/dbraw/zinc/67/48/87/569674887.db2.gz DOFCQXWYWNPWJZ-UHFFFAOYSA-N 1 1 498.536 4.149 50 5 JIBAMO CCOCCC[N@@H+](C)C1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000065329808 569674889 /nfs/dbraw/zinc/67/48/89/569674889.db2.gz DOFCQXWYWNPWJZ-UHFFFAOYSA-N 1 1 498.536 4.149 50 5 JIBAMO C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12)c1ccccc1 ZINC000035870387 569718263 /nfs/dbraw/zinc/71/82/63/569718263.db2.gz WZNBBAUNUWMONR-DNKZPPIMSA-N 1 1 488.563 4.474 50 5 JIBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000245326494 570064626 /nfs/dbraw/zinc/06/46/26/570064626.db2.gz FJZRMNQQFVETCO-URXFXBBRSA-N 1 1 457.546 4.081 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN([C@@H](C)c2nc3ccccc3s2)CC1 ZINC000026262960 556251443 /nfs/dbraw/zinc/25/14/43/556251443.db2.gz TZWLWOCLYCNPII-KRWDZBQOSA-N 1 1 453.568 4.220 50 5 JIBAMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000034707985 569650179 /nfs/dbraw/zinc/65/01/79/569650179.db2.gz OJBGQKSSKZWPEV-KRWDZBQOSA-N 1 1 469.505 4.156 50 5 JIBAMO C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000034707985 569650180 /nfs/dbraw/zinc/65/01/80/569650180.db2.gz OJBGQKSSKZWPEV-KRWDZBQOSA-N 1 1 469.505 4.156 50 5 JIBAMO CC(C)CC(=O)Oc1cn(CC[NH+]2CCOCC2)c2nc(CC(C)C)n3c4ccccc4nc3c12 ZINC000020403670 519609515 /nfs/dbraw/zinc/60/95/15/519609515.db2.gz QSSYTDLTJKLKDM-UHFFFAOYSA-N 1 1 477.609 4.319 50 5 JIBAMO CCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000046007468 521629253 /nfs/dbraw/zinc/62/92/53/521629253.db2.gz JBDOWMRSUXBTAY-UHFFFAOYSA-N 1 1 451.527 4.358 50 5 JIBAMO O=C(N[C@H](OC[C@H]1CCC[N@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000016041357 556121539 /nfs/dbraw/zinc/12/15/39/556121539.db2.gz DZCYACFALBXCCJ-QIIPPGSGSA-N 1 1 464.777 4.302 50 5 JIBAMO Cc1nn(Cc2ccc(C(=O)N3CCC[N@@H+](Cc4ccc(C)cc4)CC3)cc2)c(C)c1[N+](=O)[O-] ZINC000029826526 556358397 /nfs/dbraw/zinc/35/83/97/556358397.db2.gz JCIJPXNSFAFECK-UHFFFAOYSA-N 1 1 461.566 4.113 50 5 JIBAMO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894735 569723243 /nfs/dbraw/zinc/72/32/43/569723243.db2.gz RWBHFHDWBSSXGJ-LADGPHEKSA-N 1 1 471.001 4.274 50 5 JIBAMO CCOC(=O)c1c(NC(=O)c2ccc(N3CC[NH+](CC)CC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000004420451 521412708 /nfs/dbraw/zinc/41/27/08/521412708.db2.gz GXIZODCOILKURM-UHFFFAOYSA-N 1 1 486.594 4.106 50 5 JIBAMO O=C(N[C@@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000008914405 554807389 /nfs/dbraw/zinc/80/73/89/554807389.db2.gz JKQCVFYUZYSNEZ-LESCRADOSA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO O=[N+]([O-])c1ccccc1N1CCN(c2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCC4)CC1 ZINC000013138065 555334706 /nfs/dbraw/zinc/33/47/06/555334706.db2.gz PHHIKIHYKWQWNA-UHFFFAOYSA-N 1 1 478.622 4.401 50 5 JIBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740513 569655395 /nfs/dbraw/zinc/65/53/95/569655395.db2.gz FJZRMNQQFVETCO-ZJSXRUAMSA-N 1 1 457.546 4.081 50 5 JIBAMO O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035871007 569718426 /nfs/dbraw/zinc/71/84/26/569718426.db2.gz ZUVHMSNDFHCNEA-AZGAKELHSA-N 1 1 492.526 4.053 50 5 JIBAMO COc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915164 525396741 /nfs/dbraw/zinc/39/67/41/525396741.db2.gz XYFYVSKYSCYJIU-ZEQRLZLVSA-N 1 1 453.458 4.408 50 5 JIBAMO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1-c1ccccc1)[NH+](C)C ZINC000002626306 554249867 /nfs/dbraw/zinc/24/98/67/554249867.db2.gz XPGIXQGFDARFGV-GOSISDBHSA-N 1 1 454.556 4.227 50 5 JIBAMO O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000057243088 569594901 /nfs/dbraw/zinc/59/49/01/569594901.db2.gz AEGBBIGQSHZHFT-UHFFFAOYSA-N 1 1 464.497 4.074 50 5 JIBAMO Cc1[nH+]ccn1C[C@@H](C)CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000058146762 569602197 /nfs/dbraw/zinc/60/21/97/569602197.db2.gz PHYIVXHXQCQQDH-INIZCTEOSA-N 1 1 457.556 4.266 50 5 JIBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740515 569655356 /nfs/dbraw/zinc/65/53/56/569655356.db2.gz TYWXRCUCKPLMIU-FYYLOGMGSA-N 1 1 457.546 4.081 50 5 JIBAMO C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12)c1ccccc1 ZINC000169681871 569870976 /nfs/dbraw/zinc/87/09/76/569870976.db2.gz WZNBBAUNUWMONR-UYDITSSVSA-N 1 1 488.563 4.474 50 5 JIBAMO Cc1ccccc1OC[C@@H](O)C[NH2+][C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036155109 525306680 /nfs/dbraw/zinc/30/66/80/525306680.db2.gz VJXOXOMHIKDVGA-XZOQPEGZSA-N 1 1 474.517 4.267 50 5 JIBAMO O=C(c1c2ccccc2cc2ccccc21)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000008662766 569592643 /nfs/dbraw/zinc/59/26/43/569592643.db2.gz LDQKDRLEMKIYMC-DEOSSOPVSA-N 1 1 485.628 4.168 50 5 JIBAMO C[C@@H]1CC[C@H](C)[N@@H+]1[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])C1 ZINC000245224961 570054809 /nfs/dbraw/zinc/05/48/09/570054809.db2.gz IYHRRCLCHQPQKB-ZCNNSNEGSA-N 1 1 464.632 4.001 50 5 JIBAMO O=C(c1c2ccccc2cc2ccccc21)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000003962830 554471908 /nfs/dbraw/zinc/47/19/08/554471908.db2.gz LDQKDRLEMKIYMC-XMMPIXPASA-N 1 1 485.628 4.168 50 5 in-vivo JIBAMO O=[N+]([O-])c1ccccc1N1CC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000025462842 556217265 /nfs/dbraw/zinc/21/72/65/556217265.db2.gz WKAVNKFNXRMXEI-QHCPKHFHSA-N 1 1 483.515 4.162 50 5 JIBAMO COc1ccc(C[N@H+]2CCCN(c3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])CC2)cc1 ZINC000009378607 555140262 /nfs/dbraw/zinc/14/02/62/555140262.db2.gz QUYNWUZJCACAAZ-UHFFFAOYSA-N 1 1 496.589 4.117 50 5 JIBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000034740512 569655302 /nfs/dbraw/zinc/65/53/02/569655302.db2.gz FJZRMNQQFVETCO-XUZZJYLKSA-N 1 1 457.546 4.081 50 5 JIBAMO CC(C)[N@@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009390625 555151638 /nfs/dbraw/zinc/15/16/38/555151638.db2.gz JZVZAOSZVNLBLA-UHFFFAOYSA-N 1 1 461.543 4.125 50 5 JIBAMO CC(C)[N@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009390625 555151640 /nfs/dbraw/zinc/15/16/40/555151640.db2.gz JZVZAOSZVNLBLA-UHFFFAOYSA-N 1 1 461.543 4.125 50 5 JIBAMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000034707984 569650144 /nfs/dbraw/zinc/65/01/44/569650144.db2.gz OJBGQKSSKZWPEV-QGZVFWFLSA-N 1 1 469.505 4.156 50 5 JIBAMO C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000034707984 569650146 /nfs/dbraw/zinc/65/01/46/569650146.db2.gz OJBGQKSSKZWPEV-QGZVFWFLSA-N 1 1 469.505 4.156 50 5 JIBAMO Cc1ccc(S(=O)(=O)N2CCC([N@@H+](C)Cc3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-] ZINC000048331715 525522966 /nfs/dbraw/zinc/52/29/66/525522966.db2.gz JMDAZGCINRUYBA-UHFFFAOYSA-N 1 1 471.501 4.207 50 5 JIBAMO O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCC[NH+]3CCOCC3)nn12 ZINC000019902728 555535712 /nfs/dbraw/zinc/53/57/12/555535712.db2.gz QNCOQILWXZFNGU-UHFFFAOYSA-N 1 1 471.586 4.259 50 5 JIBAMO CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000012382252 555971097 /nfs/dbraw/zinc/97/10/97/555971097.db2.gz IXNAPDUAAYDXFC-UHFFFAOYSA-N 1 1 488.654 4.220 50 5 JIBAMO O=C(N[C@H](OC[C@H]1CCC[N@H+]2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000016041248 556121527 /nfs/dbraw/zinc/12/15/27/556121527.db2.gz CYCWZGBHULTEAA-UWWQBHOKSA-N 1 1 464.777 4.302 50 5 JIBAMO O=C(N[C@@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002137262 554062593 /nfs/dbraw/zinc/06/25/93/554062593.db2.gz DZCYACFALBXCCJ-SIIHOXLZSA-N 1 1 464.777 4.302 50 5 JIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000002326317 554149496 /nfs/dbraw/zinc/14/94/96/554149496.db2.gz IUFXRPNIURFKLD-FQEVSTJZSA-N 1 1 481.490 4.199 50 5 JIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000002326317 554149497 /nfs/dbraw/zinc/14/94/97/554149497.db2.gz IUFXRPNIURFKLD-FQEVSTJZSA-N 1 1 481.490 4.199 50 5 JIBAMO O=[N+]([O-])c1cccc(OC[C@H](O)C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000096125821 569736284 /nfs/dbraw/zinc/73/62/84/569736284.db2.gz SOKTVMLAXPZXTQ-XMMPIXPASA-N 1 1 483.515 4.020 50 5 JIBAMO O=C(C[N@@H+](Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012791591 195132486 /nfs/dbraw/zinc/13/24/86/195132486.db2.gz SOVOWUIFBBENNK-UHFFFAOYSA-N 1 1 476.327 4.469 50 5 JIBAMO O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000012861286 195159237 /nfs/dbraw/zinc/15/92/37/195159237.db2.gz UBFOQIYIBDSQKE-UHFFFAOYSA-N 1 1 464.497 4.074 50 5 JIBAMO Cc1ccccc1OC[C@H](O)C[NH2+][C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036155106 525314683 /nfs/dbraw/zinc/31/46/83/525314683.db2.gz VJXOXOMHIKDVGA-DHIUTWEWSA-N 1 1 474.517 4.267 50 5 JIBAMO COc1ccc([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915166 525395735 /nfs/dbraw/zinc/39/57/35/525395735.db2.gz XYFYVSKYSCYJIU-BJKOFHAPSA-N 1 1 453.458 4.408 50 5 JIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000002326313 554149474 /nfs/dbraw/zinc/14/94/74/554149474.db2.gz IUFXRPNIURFKLD-HXUWFJFHSA-N 1 1 481.490 4.199 50 5 JIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1 ZINC000002326313 554149475 /nfs/dbraw/zinc/14/94/75/554149475.db2.gz IUFXRPNIURFKLD-HXUWFJFHSA-N 1 1 481.490 4.199 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607863 555532005 /nfs/dbraw/zinc/53/20/05/555532005.db2.gz DNHIPCVCHGGQRF-KPGAXOGXSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000013607863 555532012 /nfs/dbraw/zinc/53/20/12/555532012.db2.gz DNHIPCVCHGGQRF-KPGAXOGXSA-N 1 1 497.507 4.232 50 5 JIBAMO CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H](C)Cn2cc[nH+]c2C)c([N+](=O)[O-])c1 ZINC000058061385 569602047 /nfs/dbraw/zinc/60/20/47/569602047.db2.gz HCXMFBFPIXUCRH-KRWDZBQOSA-N 1 1 457.556 4.063 50 5 JIBAMO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]23)c1 ZINC000169678532 569869209 /nfs/dbraw/zinc/86/92/09/569869209.db2.gz NIFLYQITMKIWIF-RSXGOPAZSA-N 1 1 472.545 4.105 50 5 JIBAMO COCCN(C[C@H]1C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000245326491 570064736 /nfs/dbraw/zinc/06/47/36/570064736.db2.gz FJZRMNQQFVETCO-QPPBQGQZSA-N 1 1 457.546 4.081 50 5 JIBAMO O=C(N[C@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000009033394 554867673 /nfs/dbraw/zinc/86/76/73/554867673.db2.gz CYCWZGBHULTEAA-YXJHDRRASA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009192269 554965043 /nfs/dbraw/zinc/96/50/43/554965043.db2.gz DVVPZHLBJUAPED-UHFFFAOYSA-N 1 1 457.962 4.243 50 5 JIBAMO O=c1c([N+](=O)[O-])c(N2CC[NH+](CCOc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019809162 556380214 /nfs/dbraw/zinc/38/02/14/556380214.db2.gz LYZVNXKICHRZPW-UHFFFAOYSA-N 1 1 470.529 4.100 50 5 JIBAMO CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870340 569718244 /nfs/dbraw/zinc/71/82/44/569718244.db2.gz IVRWSTOPOOHKEF-POCHDABASA-N 1 1 456.974 4.026 50 5 JIBAMO C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12)c1ccccc1 ZINC000035870389 569718267 /nfs/dbraw/zinc/71/82/67/569718267.db2.gz WZNBBAUNUWMONR-YDOVEJIGSA-N 1 1 488.563 4.474 50 5 JIBAMO O=C(N[C@@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000009033392 194507630 /nfs/dbraw/zinc/50/76/30/194507630.db2.gz CYCWZGBHULTEAA-LESCRADOSA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000036089843 526729004 /nfs/dbraw/zinc/72/90/04/526729004.db2.gz DNHIPCVCHGGQRF-IWNAYQHTSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000036089843 526729011 /nfs/dbraw/zinc/72/90/11/526729011.db2.gz DNHIPCVCHGGQRF-IWNAYQHTSA-N 1 1 497.507 4.232 50 5 JIBAMO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894733 569723220 /nfs/dbraw/zinc/72/32/20/569723220.db2.gz RWBHFHDWBSSXGJ-ISKFKSNPSA-N 1 1 471.001 4.274 50 5 JIBAMO COc1cc(C(=O)NCc2ccc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC ZINC000040121398 522126566 /nfs/dbraw/zinc/12/65/66/522126566.db2.gz WPFDMWPKWUQUIY-CALCHBBNSA-N 1 1 471.554 4.029 50 5 JIBAMO O=C(N[C@@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000009033497 554867628 /nfs/dbraw/zinc/86/76/28/554867628.db2.gz DZCYACFALBXCCJ-JOQOYGCGSA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO Cn1c(SCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)nnc1-c1ccccc1 ZINC000015218980 555884750 /nfs/dbraw/zinc/88/47/50/555884750.db2.gz JRIYZHCAGPBMDG-UHFFFAOYSA-N 1 1 492.527 4.323 50 5 JIBAMO O=C(c1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012376410 555964068 /nfs/dbraw/zinc/96/40/68/555964068.db2.gz IAFRCZQHVUZPBX-UHFFFAOYSA-N 1 1 462.462 4.253 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN([C@H](C)c2nc3ccccc3s2)CC1 ZINC000026262953 556251456 /nfs/dbraw/zinc/25/14/56/556251456.db2.gz TZWLWOCLYCNPII-QGZVFWFLSA-N 1 1 453.568 4.220 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165693 569677129 /nfs/dbraw/zinc/67/71/29/569677129.db2.gz DNHIPCVCHGGQRF-DAHKTCFSSA-N 1 1 497.507 4.232 50 5 JIBAMO O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccccc12 ZINC000035165693 569677130 /nfs/dbraw/zinc/67/71/30/569677130.db2.gz DNHIPCVCHGGQRF-DAHKTCFSSA-N 1 1 497.507 4.232 50 5 JIBAMO C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000097546841 569745353 /nfs/dbraw/zinc/74/53/53/569745353.db2.gz JQTZLNSGAZKAIW-YADARESESA-N 1 1 464.591 4.334 50 5 JIBAMO Cc1ccccc1OC[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036155103 525306697 /nfs/dbraw/zinc/30/66/97/525306697.db2.gz VJXOXOMHIKDVGA-GOTSBHOMSA-N 1 1 474.517 4.267 50 5 JIBAMO O=C(N[C@H](OC[C@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] ZINC000002137260 554062444 /nfs/dbraw/zinc/06/24/44/554062444.db2.gz DZCYACFALBXCCJ-DDUZABMNSA-N 1 1 464.777 4.302 50 5 JIBAMO O=C(N[C@H](OC[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000008914404 554807383 /nfs/dbraw/zinc/80/73/83/554807383.db2.gz JKQCVFYUZYSNEZ-YXJHDRRASA-N 1 1 464.777 4.302 50 5 biogenic JIBAMO C[NH+]1CCN(c2nc3ccc(OC(=O)c4cc5cc([N+](=O)[O-])ccc5s4)cc3s2)CC1 ZINC000009316260 555091363 /nfs/dbraw/zinc/09/13/63/555091363.db2.gz ZFCNGMJENSDSPH-UHFFFAOYSA-N 1 1 454.533 4.390 50 5 JIBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681923 569643454 /nfs/dbraw/zinc/64/34/54/569643454.db2.gz LCJMSGBFERLVSW-UHFFFAOYSA-N 1 1 467.476 4.233 50 5 JIBAMO CC[N@H+]1CCC[C@@H]1CN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000035526407 569698834 /nfs/dbraw/zinc/69/88/34/569698834.db2.gz CLVSVGQDKQQGML-XLIONFOSSA-N 1 1 461.360 4.111 50 5 JIBAMO CCN1CCC[C@@H]1C[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000035526407 569698835 /nfs/dbraw/zinc/69/88/35/569698835.db2.gz CLVSVGQDKQQGML-XLIONFOSSA-N 1 1 461.360 4.111 50 5 JIBAMO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]23)c1 ZINC000035870886 569718543 /nfs/dbraw/zinc/71/85/43/569718543.db2.gz NIFLYQITMKIWIF-AZGAKELHSA-N 1 1 472.545 4.105 50 5 JIBAMO COc1cccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]23)c1 ZINC000169678533 569869126 /nfs/dbraw/zinc/86/91/26/569869126.db2.gz NIFLYQITMKIWIF-AHWVRZQESA-N 1 1 472.545 4.105 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248085753 570073710 /nfs/dbraw/zinc/07/37/10/570073710.db2.gz FHPNSECRCBHIPP-DXBBTUNJSA-N 1 1 459.502 4.034 50 5 JIBAMO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000248085753 570073711 /nfs/dbraw/zinc/07/37/11/570073711.db2.gz FHPNSECRCBHIPP-DXBBTUNJSA-N 1 1 459.502 4.034 50 5 JIBAMO CC[NH+]1CCN(c2ccc(C(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1 ZINC000009126633 554920826 /nfs/dbraw/zinc/92/08/26/554920826.db2.gz OFHRXRNUNZMWBG-XMMPIXPASA-N 1 1 498.587 4.327 50 5 JIBAMO CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)NCC[NH2+]CCN)c-2cc1C ZINC000100051935 569752057 /nfs/dbraw/zinc/75/20/57/569752057.db2.gz OPWRSOKNHDKQGQ-CLIDGEQKSA-N 1 1 499.659 4.452 50 5 JIBAMO C[C@@H]1CC[C@H](C)[N@@H+]1[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])C1 ZINC000040149311 569818890 /nfs/dbraw/zinc/81/88/90/569818890.db2.gz IYHRRCLCHQPQKB-HSALFYBXSA-N 1 1 464.632 4.001 50 5 JIBAMO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]([NH2+]C[C@@H]1COc2ccccc2O1)c1ccccc1 ZINC000058164491 195369865 /nfs/dbraw/zinc/36/98/65/195369865.db2.gz HBFCWCPWFPIVTR-VGSWGCGISA-N 1 1 453.882 4.358 50 5 JIBAMO COc1ccc([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000002915168 525229375 /nfs/dbraw/zinc/22/93/75/525229375.db2.gz XYFYVSKYSCYJIU-DNQXCXABSA-N 1 1 453.458 4.408 50 5 JIBAMO Cc1ccc(NS(=O)(=O)c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000062640739 569614012 /nfs/dbraw/zinc/61/40/12/569614012.db2.gz CLKFHXCXTLLQGU-UHFFFAOYSA-N 1 1 480.590 4.335 50 5 JIBAMO C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12)c1ccccc1 ZINC000169681873 569870903 /nfs/dbraw/zinc/87/09/03/569870903.db2.gz WZNBBAUNUWMONR-BYGVMDBSSA-N 1 1 488.563 4.474 50 5 JIBAMO COc1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@@H+](Cc2ccccc2)C4)cc1[N+](=O)[O-] ZINC000022633852 525268318 /nfs/dbraw/zinc/26/83/18/525268318.db2.gz OQCBDXCYMZRRAE-NRFANRHFSA-N 1 1 450.520 4.077 50 5 JIBAMO COc1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CC[N@H+](Cc2ccccc2)C4)cc1[N+](=O)[O-] ZINC000022633852 525268329 /nfs/dbraw/zinc/26/83/29/525268329.db2.gz OQCBDXCYMZRRAE-NRFANRHFSA-N 1 1 450.520 4.077 50 5 JIBAMO C[NH+]1CCN(CCCCNc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])CC1 ZINC000029619480 556354256 /nfs/dbraw/zinc/35/42/56/556354256.db2.gz PIFWCWIZUOAQBU-UHFFFAOYSA-N 1 1 461.566 4.440 50 5 JIBAMO COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-] ZINC000057256225 569595005 /nfs/dbraw/zinc/59/50/05/569595005.db2.gz FMLJOKYKAJASDA-UHFFFAOYSA-N 1 1 464.497 4.317 50 5 JIBAMO COc1cccc(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]23)c1 ZINC000035870885 569718465 /nfs/dbraw/zinc/71/84/65/569718465.db2.gz NIFLYQITMKIWIF-AOYPEHQESA-N 1 1 472.545 4.105 50 5 JIBAMO Cc1cc(=O)c(C(=O)Nc2ccc(C[N@@H+]3CCCC[C@H]3C)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000040119468 569816613 /nfs/dbraw/zinc/81/66/13/569816613.db2.gz FZVBZADPDLZBEA-QGZVFWFLSA-N 1 1 461.522 4.076 50 5 JIBAMO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1-c1ccccc1)[NH+](C)C ZINC000002626305 554249803 /nfs/dbraw/zinc/24/98/03/554249803.db2.gz XPGIXQGFDARFGV-SFHVURJKSA-N 1 1 454.556 4.227 50 5 JIBAMO Cc1cc(=O)c(C(=O)Nc2ccc(C[N@@H+]3CCCC[C@@H]3C)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000040119467 569816574 /nfs/dbraw/zinc/81/65/74/569816574.db2.gz FZVBZADPDLZBEA-KRWDZBQOSA-N 1 1 461.522 4.076 50 5 JIBAMO COCCN(C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1)C(=O)C(C)C ZINC000245329605 570066395 /nfs/dbraw/zinc/06/63/95/570066395.db2.gz TYWXRCUCKPLMIU-GMAHTHKFSA-N 1 1 457.546 4.081 50 5 JIBAMO