smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(OC)cc1C[NH+]1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1 ZINC000004178403 194383184 /nfs/dbraw/zinc/38/31/84/194383184.db2.gz XUYSDSDMQBPLEO-UHFFFAOYSA-N 1 2 461.515 2.956 50 5 JFBALO O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020366954 526946717 /nfs/dbraw/zinc/94/67/17/526946717.db2.gz RJNIFTLTXKLIHL-WOJGMQOQSA-N 1 2 467.507 2.572 50 5 JFBALO COc1cc(CN2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000008443857 554593306 /nfs/dbraw/zinc/59/33/06/554593306.db2.gz JXBBNLPURWACDM-UHFFFAOYSA-N 1 2 461.515 2.956 50 5 JFBALO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCc3ccc(N4CCOCC4)[nH+]c3)c([N+](=O)[O-])c2)C1 ZINC000009338521 555106812 /nfs/dbraw/zinc/10/68/12/555106812.db2.gz FRABACZOPMTVEK-QGZVFWFLSA-N 1 2 475.571 2.859 50 5 JFBALO C[C@H]1CCCN(S(=O)(=O)c2ccc(NCc3ccc(N4CCOCC4)[nH+]c3)c([N+](=O)[O-])c2)C1 ZINC000009338522 555106916 /nfs/dbraw/zinc/10/69/16/555106916.db2.gz FRABACZOPMTVEK-KRWDZBQOSA-N 1 2 475.571 2.859 50 5 JFBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC[N@@H+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000014244732 555746921 /nfs/dbraw/zinc/74/69/21/555746921.db2.gz BNIQKKOZSUQUSX-IRXDYDNUSA-N 1 2 484.513 2.865 50 5 JFBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC[N@H+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000014244732 555746924 /nfs/dbraw/zinc/74/69/24/555746924.db2.gz BNIQKKOZSUQUSX-IRXDYDNUSA-N 1 2 484.513 2.865 50 5 JFBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000015462895 555909946 /nfs/dbraw/zinc/90/99/46/555909946.db2.gz UCKSMDGXKYEYDR-SFHVURJKSA-N 1 2 464.400 2.948 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016001837 556106907 /nfs/dbraw/zinc/10/69/07/556106907.db2.gz UHXDDHDGRBUDMU-FBAVSBLXSA-N 1 2 470.844 2.819 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000016001837 556106911 /nfs/dbraw/zinc/10/69/11/556106911.db2.gz UHXDDHDGRBUDMU-FBAVSBLXSA-N 1 2 470.844 2.819 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016011900 556110997 /nfs/dbraw/zinc/11/09/97/556110997.db2.gz SBQMKEFZFIFYDD-FSBGXSNOSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000016011900 556111000 /nfs/dbraw/zinc/11/10/00/556111000.db2.gz SBQMKEFZFIFYDD-FSBGXSNOSA-N 1 2 452.854 2.679 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000016033577 556117608 /nfs/dbraw/zinc/11/76/08/556117608.db2.gz QKUMKBUHFLUBPJ-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000016033577 556117611 /nfs/dbraw/zinc/11/76/11/556117611.db2.gz QKUMKBUHFLUBPJ-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3cc(Cl)c4c(c3)OCCCO4)c([N+](=O)[O-])c2)CC1 ZINC000018060590 556281564 /nfs/dbraw/zinc/28/15/64/556281564.db2.gz QNMRHEVAINDGPT-UHFFFAOYSA-N 1 2 496.973 2.958 50 5 JFBALO COc1ccc(C[NH+]2CCN(C(=O)[C@H](CC(C)C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 ZINC000032747633 556484673 /nfs/dbraw/zinc/48/46/73/556484673.db2.gz NGCGBLJHRGPLSC-QFIPXVFZSA-N 1 2 494.548 2.959 50 5 JFBALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286433 569683935 /nfs/dbraw/zinc/68/39/35/569683935.db2.gz OTEIZQIZXIBBGM-QHCPKHFHSA-N 1 2 479.537 2.897 50 5 JFBALO O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000035870253 569718057 /nfs/dbraw/zinc/71/80/57/569718057.db2.gz MILISOLXHZKVNY-UNMCSNQZSA-N 1 2 487.516 2.902 50 5 JFBALO O=C(NCc1ccncc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036251296 569758505 /nfs/dbraw/zinc/75/85/05/569758505.db2.gz AIKYZWDSHKZIQD-JOCHJYFZSA-N 1 2 451.527 2.623 50 5 JFBALO O=C(NCc1ccccn1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036253503 569758678 /nfs/dbraw/zinc/75/86/78/569758678.db2.gz FLWFNDHFTQTRRD-JOCHJYFZSA-N 1 2 451.527 2.623 50 5 JFBALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619310 569778558 /nfs/dbraw/zinc/77/85/58/569778558.db2.gz ZWWUYCCATNQBAV-UHFFFAOYSA-N 1 2 459.466 2.784 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094612 570073915 /nfs/dbraw/zinc/07/39/15/570073915.db2.gz HUESUTSWNOZRIV-GDEXEMPNSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094612 570073916 /nfs/dbraw/zinc/07/39/16/570073916.db2.gz HUESUTSWNOZRIV-GDEXEMPNSA-N 1 2 466.881 2.988 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4cccc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248135603 570075213 /nfs/dbraw/zinc/07/52/13/570075213.db2.gz ZMTLKOZTVDKFKY-XIUXGDNYSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5c4cccc5Cl)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248135603 570075215 /nfs/dbraw/zinc/07/52/15/570075215.db2.gz ZMTLKOZTVDKFKY-XIUXGDNYSA-N 1 2 496.907 2.996 50 5 JFBALO CCCCn1c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000020683690 195204367 /nfs/dbraw/zinc/20/43/67/195204367.db2.gz PBRHOBQACIYKDT-UHFFFAOYSA-N 1 2 472.571 2.714 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)c(C)cc1[N+](=O)[O-] ZINC000020439153 522631189 /nfs/dbraw/zinc/63/11/89/522631189.db2.gz AVUFFTGHFWROBV-RXYORGTDSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)c(C)cc1[N+](=O)[O-] ZINC000020439153 522631199 /nfs/dbraw/zinc/63/11/99/522631199.db2.gz AVUFFTGHFWROBV-RXYORGTDSA-N 1 2 496.907 2.996 50 5 JFBALO C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCC[NH+]1CCOCC1 ZINC000008792226 554685532 /nfs/dbraw/zinc/68/55/32/554685532.db2.gz IYRHSWAOHIYAIM-KRWDZBQOSA-N 1 2 470.529 2.808 50 5 biogenic JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013816876 555629329 /nfs/dbraw/zinc/62/93/29/555629329.db2.gz VPOUDYAYYVYREA-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013816876 555629331 /nfs/dbraw/zinc/62/93/31/555629331.db2.gz VPOUDYAYYVYREA-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO CC(C)C[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[NH+]1CCOCC1 ZINC000012560528 556052628 /nfs/dbraw/zinc/05/26/28/556052628.db2.gz VNPLLZLHVWUHEX-OAQYLSRUSA-N 1 2 490.582 2.872 50 5 JFBALO O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 ZINC000026351498 556252500 /nfs/dbraw/zinc/25/25/00/556252500.db2.gz BBYBDUFWSVPCGE-IBGZPJMESA-N 1 2 473.917 2.856 50 5 JFBALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000056959512 569593570 /nfs/dbraw/zinc/59/35/70/569593570.db2.gz HVARJEVVLDSTMI-QHCPKHFHSA-N 1 2 474.521 2.608 50 5 JFBALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000056959525 569593579 /nfs/dbraw/zinc/59/35/79/569593579.db2.gz VWMHOVWFQAFYHL-QHCPKHFHSA-N 1 2 474.521 2.608 50 5 JFBALO O=C(NCCc1ccccn1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036251421 569758497 /nfs/dbraw/zinc/75/84/97/569758497.db2.gz HTPDIELTJRQIPD-QHCPKHFHSA-N 1 2 465.554 2.665 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000217570308 569880296 /nfs/dbraw/zinc/88/02/96/569880296.db2.gz XAGOVIIYDMIJNK-GTAWCEEGSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000217570308 569880297 /nfs/dbraw/zinc/88/02/97/569880297.db2.gz XAGOVIIYDMIJNK-GTAWCEEGSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327380 570065168 /nfs/dbraw/zinc/06/51/68/570065168.db2.gz PGDFJUILCHRCGT-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327380 570065169 /nfs/dbraw/zinc/06/51/69/570065169.db2.gz PGDFJUILCHRCGT-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329035 570066086 /nfs/dbraw/zinc/06/60/86/570066086.db2.gz XAGOVIIYDMIJNK-BTHPGYMESA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329035 570066088 /nfs/dbraw/zinc/06/60/88/570066088.db2.gz XAGOVIIYDMIJNK-BTHPGYMESA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248074483 570073610 /nfs/dbraw/zinc/07/36/10/570073610.db2.gz AVUFFTGHFWROBV-MGXMAZEZSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248074483 570073611 /nfs/dbraw/zinc/07/36/11/570073611.db2.gz AVUFFTGHFWROBV-MGXMAZEZSA-N 1 2 496.907 2.996 50 5 JFBALO CS(=O)(=O)NC1CC[NH+]([C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000057438451 195342095 /nfs/dbraw/zinc/34/20/95/195342095.db2.gz NMSQQLSYQZPPHB-LJQANCHMSA-N 1 2 466.947 2.942 50 5 JFBALO C[C@@](O)(C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1cccc(C(F)(F)F)c1 ZINC000062620931 195427361 /nfs/dbraw/zinc/42/73/61/195427361.db2.gz GTBQCXCIMARWQB-LJQANCHMSA-N 1 2 473.473 2.828 50 5 JFBALO N=C1Nc2[nH+]c3cc4c(cc3n2[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1)OCCCO4 ZINC000012507760 527137210 /nfs/dbraw/zinc/13/72/10/527137210.db2.gz KSIDAPDEVSBEKF-INIZCTEOSA-N 1 2 459.260 2.965 50 5 JFBALO CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000010718838 555736041 /nfs/dbraw/zinc/73/60/41/555736041.db2.gz HOFPIQIYBRPIRS-FQEVSTJZSA-N 1 2 475.933 2.551 50 5 JFBALO CC(C)(C)NS(=O)(=O)c1ccc(NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c([N+](=O)[O-])c1 ZINC000015171221 555881787 /nfs/dbraw/zinc/88/17/87/555881787.db2.gz PZUKDMJBVIJMNG-GOSISDBHSA-N 1 2 462.572 2.985 50 5 JFBALO CC(C)(C)NS(=O)(=O)c1ccc(NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c([N+](=O)[O-])c1 ZINC000015171221 555881791 /nfs/dbraw/zinc/88/17/91/555881791.db2.gz PZUKDMJBVIJMNG-GOSISDBHSA-N 1 2 462.572 2.985 50 5 JFBALO COc1cc(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000023194120 556030195 /nfs/dbraw/zinc/03/01/95/556030195.db2.gz DMNMPOCEXZXLSR-UHFFFAOYSA-N 1 2 450.442 2.757 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)CC1 ZINC000012560427 556052254 /nfs/dbraw/zinc/05/22/54/556052254.db2.gz GUVFRTMKHQPFLL-JOCHJYFZSA-N 1 2 497.577 2.943 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000015996146 556102979 /nfs/dbraw/zinc/10/29/79/556102979.db2.gz HUESUTSWNOZRIV-XITLKHQFSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000015996146 556102983 /nfs/dbraw/zinc/10/29/83/556102983.db2.gz HUESUTSWNOZRIV-XITLKHQFSA-N 1 2 466.881 2.988 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016000101 556104656 /nfs/dbraw/zinc/10/46/56/556104656.db2.gz CONYIHALNVAMEH-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016000101 556104659 /nfs/dbraw/zinc/10/46/59/556104659.db2.gz CONYIHALNVAMEH-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000016974631 556193323 /nfs/dbraw/zinc/19/33/23/556193323.db2.gz AHJLHCZPAGIBJG-UHFFFAOYSA-N 1 2 495.511 2.865 50 5 JFBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1F ZINC000017590888 556262390 /nfs/dbraw/zinc/26/23/90/556262390.db2.gz YULTWWMJCWHWHT-HXUWFJFHSA-N 1 2 475.502 2.690 50 5 JFBALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286325 569683912 /nfs/dbraw/zinc/68/39/12/569683912.db2.gz FGEGFEPVCKDGPM-JOCHJYFZSA-N 1 2 465.510 2.588 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000036316845 569763397 /nfs/dbraw/zinc/76/33/97/569763397.db2.gz USCULKINFPUYRF-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000036316845 569763398 /nfs/dbraw/zinc/76/33/98/569763398.db2.gz USCULKINFPUYRF-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100848279 569772275 /nfs/dbraw/zinc/77/22/75/569772275.db2.gz MMDHINBZJWUVKM-UHFFFAOYSA-N 1 2 459.554 2.786 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000227213700 570040101 /nfs/dbraw/zinc/04/01/01/570040101.db2.gz UBKHXCURLBAGHX-KCXPTXFHSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000227213700 570040102 /nfs/dbraw/zinc/04/01/02/570040102.db2.gz UBKHXCURLBAGHX-KCXPTXFHSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000227246000 570040109 /nfs/dbraw/zinc/04/01/09/570040109.db2.gz SBQMKEFZFIFYDD-GEYWLOKFSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000227246000 570040110 /nfs/dbraw/zinc/04/01/10/570040110.db2.gz SBQMKEFZFIFYDD-GEYWLOKFSA-N 1 2 452.854 2.679 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245328621 570065962 /nfs/dbraw/zinc/06/59/62/570065962.db2.gz VPOUDYAYYVYREA-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245328621 570065964 /nfs/dbraw/zinc/06/59/64/570065964.db2.gz VPOUDYAYYVYREA-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245328618 570065978 /nfs/dbraw/zinc/06/59/78/570065978.db2.gz VPOUDYAYYVYREA-AVDZWTPASA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245328618 570065980 /nfs/dbraw/zinc/06/59/80/570065980.db2.gz VPOUDYAYYVYREA-AVDZWTPASA-N 1 2 496.907 2.996 50 5 JFBALO CSc1ccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1 ZINC000012606622 195051989 /nfs/dbraw/zinc/05/19/89/195051989.db2.gz SRMXTXSFXLXLJC-UHFFFAOYSA-N 1 2 450.586 2.889 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020358074 525465122 /nfs/dbraw/zinc/46/51/22/525465122.db2.gz FKCXLLTVIVGIAX-NSNOHRKYSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020358074 525465127 /nfs/dbraw/zinc/46/51/27/525465127.db2.gz FKCXLLTVIVGIAX-NSNOHRKYSA-N 1 2 482.880 2.688 50 5 JFBALO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000020500725 526812520 /nfs/dbraw/zinc/81/25/20/526812520.db2.gz KTAVVRDICFKFIC-UHFFFAOYSA-N 1 2 458.521 2.881 50 5 JFBALO O=C(C[N@H+]1CCc2ccccc2C1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000020500725 526812525 /nfs/dbraw/zinc/81/25/25/526812525.db2.gz KTAVVRDICFKFIC-UHFFFAOYSA-N 1 2 458.521 2.881 50 5 JFBALO Cn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000019890597 555529834 /nfs/dbraw/zinc/52/98/34/555529834.db2.gz USSBOOGZDRREDM-UHFFFAOYSA-N 1 2 452.540 2.827 50 5 JFBALO COc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000010219439 555652641 /nfs/dbraw/zinc/65/26/41/555652641.db2.gz WPPJRDHXOOABQW-UHFFFAOYSA-N 1 2 492.579 2.972 50 5 JFBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000015228822 555888411 /nfs/dbraw/zinc/88/84/11/555888411.db2.gz HKWIMZOHHMGBAI-UHFFFAOYSA-N 1 2 480.521 2.520 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015989009 556102000 /nfs/dbraw/zinc/10/20/00/556102000.db2.gz UBKHXCURLBAGHX-SUWCGCSTSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015989009 556102002 /nfs/dbraw/zinc/10/20/02/556102002.db2.gz UBKHXCURLBAGHX-SUWCGCSTSA-N 1 2 497.305 2.789 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015997109 556103610 /nfs/dbraw/zinc/10/36/10/556103610.db2.gz YEGUMIDOSIKMCP-YWNPBTLJSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015997109 556103613 /nfs/dbraw/zinc/10/36/13/556103613.db2.gz YEGUMIDOSIKMCP-YWNPBTLJSA-N 1 2 466.881 2.988 50 5 JFBALO O=C(NN1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000025326851 556208788 /nfs/dbraw/zinc/20/87/88/556208788.db2.gz CRKREUZINWTREV-UHFFFAOYSA-N 1 2 459.934 2.547 50 5 JFBALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Cc1ccccc1[N+](=O)[O-] ZINC000026346785 556252449 /nfs/dbraw/zinc/25/24/49/556252449.db2.gz ZWYDRHXGARVVRK-UHFFFAOYSA-N 1 2 482.562 2.713 50 5 JFBALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Cc1ccccc1[N+](=O)[O-] ZINC000026346785 556252453 /nfs/dbraw/zinc/25/24/53/556252453.db2.gz ZWYDRHXGARVVRK-UHFFFAOYSA-N 1 2 482.562 2.713 50 5 JFBALO C[C@@H](c1nc(Cc2ccccc2)no1)N1CC[NH+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000026634256 556258347 /nfs/dbraw/zinc/25/83/47/556258347.db2.gz LQWPVFBTHDUFSC-INIZCTEOSA-N 1 2 450.499 2.546 50 5 JFBALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000056959527 569593589 /nfs/dbraw/zinc/59/35/89/569593589.db2.gz VWMHOVWFQAFYHL-HSZRJFAPSA-N 1 2 474.521 2.608 50 5 JFBALO O=C(c1coc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678382 569642258 /nfs/dbraw/zinc/64/22/58/569642258.db2.gz PYUGHTPVFWMSAT-UHFFFAOYSA-N 1 2 490.564 2.863 50 5 JFBALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034746704 569655745 /nfs/dbraw/zinc/65/57/45/569655745.db2.gz KXYIJWFVABUVTO-UHFFFAOYSA-N 1 2 451.483 2.932 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000217583697 569880364 /nfs/dbraw/zinc/88/03/64/569880364.db2.gz MAJKJAPXJXDIHT-TTYHFUOFSA-N 1 2 453.426 2.578 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000217583697 569880365 /nfs/dbraw/zinc/88/03/65/569880365.db2.gz MAJKJAPXJXDIHT-TTYHFUOFSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327379 570065121 /nfs/dbraw/zinc/06/51/21/570065121.db2.gz PGDFJUILCHRCGT-AVDZWTPASA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327379 570065122 /nfs/dbraw/zinc/06/51/22/570065122.db2.gz PGDFJUILCHRCGT-AVDZWTPASA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245328262 570065792 /nfs/dbraw/zinc/06/57/92/570065792.db2.gz USCULKINFPUYRF-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245328262 570065794 /nfs/dbraw/zinc/06/57/94/570065794.db2.gz USCULKINFPUYRF-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000247844425 570069886 /nfs/dbraw/zinc/06/98/86/570069886.db2.gz RJSPVCNTWNJCJX-YDSTWLSQSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000247844425 570069887 /nfs/dbraw/zinc/06/98/87/570069887.db2.gz RJSPVCNTWNJCJX-YDSTWLSQSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094615 570073904 /nfs/dbraw/zinc/07/39/04/570073904.db2.gz HUESUTSWNOZRIV-XWIDLSQFSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094615 570073905 /nfs/dbraw/zinc/07/39/05/570073905.db2.gz HUESUTSWNOZRIV-XWIDLSQFSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248095003 570073965 /nfs/dbraw/zinc/07/39/65/570073965.db2.gz HXHJKSAGDAVPCL-PMECCGAFSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248095003 570073966 /nfs/dbraw/zinc/07/39/66/570073966.db2.gz HXHJKSAGDAVPCL-PMECCGAFSA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1OC ZINC000057475471 195343160 /nfs/dbraw/zinc/34/31/60/195343160.db2.gz ZZKHEZMAVBAPBK-UHFFFAOYSA-N 1 2 451.483 2.921 50 5 JFBALO 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1 2 479.489 2.977 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016001799 556106819 /nfs/dbraw/zinc/10/68/19/556106819.db2.gz NQGWQFJZOSDLMT-WDEBQMKVSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016001799 556106824 /nfs/dbraw/zinc/10/68/24/556106824.db2.gz NQGWQFJZOSDLMT-WDEBQMKVSA-N 1 2 496.907 2.996 50 5 JFBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1F ZINC000017590887 556262533 /nfs/dbraw/zinc/26/25/33/556262533.db2.gz YULTWWMJCWHWHT-FQEVSTJZSA-N 1 2 475.502 2.690 50 5 JFBALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000056959529 569593599 /nfs/dbraw/zinc/59/35/99/569593599.db2.gz XLKQSHXPDAAJDW-QHCPKHFHSA-N 1 2 474.521 2.608 50 5 JFBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000062715942 569614507 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ZINC000138056107 569865622 /nfs/dbraw/zinc/86/56/22/569865622.db2.gz ZJCOKKWMBTWXAE-QNFHRHJVSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138056107 569865623 /nfs/dbraw/zinc/86/56/23/569865623.db2.gz ZJCOKKWMBTWXAE-QNFHRHJVSA-N 1 2 452.854 2.679 50 5 JFBALO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681783 569870838 /nfs/dbraw/zinc/87/08/38/569870838.db2.gz MILISOLXHZKVNY-IRLDBZIGSA-N 1 2 487.516 2.902 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229928680 570042375 /nfs/dbraw/zinc/04/23/75/570042375.db2.gz UHXDDHDGRBUDMU-SUWCGCSTSA-N 1 2 470.844 2.819 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229928680 570042377 /nfs/dbraw/zinc/04/23/77/570042377.db2.gz UHXDDHDGRBUDMU-SUWCGCSTSA-N 1 2 470.844 2.819 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329037 570066092 /nfs/dbraw/zinc/06/60/92/570066092.db2.gz XAGOVIIYDMIJNK-LEAZDLGRSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329037 570066094 /nfs/dbraw/zinc/06/60/94/570066094.db2.gz XAGOVIIYDMIJNK-LEAZDLGRSA-N 1 2 453.426 2.578 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248118015 570074491 /nfs/dbraw/zinc/07/44/91/570074491.db2.gz QKUMKBUHFLUBPJ-JFNLIGNMSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248118015 570074492 /nfs/dbraw/zinc/07/44/92/570074492.db2.gz QKUMKBUHFLUBPJ-JFNLIGNMSA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248121629 570074505 /nfs/dbraw/zinc/07/45/05/570074505.db2.gz FKCXLLTVIVGIAX-LEWJJULVSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248121629 570074506 /nfs/dbraw/zinc/07/45/06/570074506.db2.gz FKCXLLTVIVGIAX-LEWJJULVSA-N 1 2 482.880 2.688 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248133466 570075135 /nfs/dbraw/zinc/07/51/35/570075135.db2.gz YEGUMIDOSIKMCP-LVBDUCALSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248133466 570075136 /nfs/dbraw/zinc/07/51/36/570075136.db2.gz YEGUMIDOSIKMCP-LVBDUCALSA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc2c3nc(C(=O)N4CC[NH+](C)CC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000020759042 195216919 /nfs/dbraw/zinc/21/69/19/195216919.db2.gz VXDCGCKJKFHDPN-UHFFFAOYSA-N 1 2 456.502 2.997 50 5 biogenic JFBALO COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698671 524887680 /nfs/dbraw/zinc/88/76/80/524887680.db2.gz PWEDHDJMMIZYSA-UHFFFAOYSA-N 1 2 477.521 2.726 50 5 JFBALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(C[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020025203 555603423 /nfs/dbraw/zinc/60/34/23/555603423.db2.gz BANPAZHWUPIDGD-HSZRJFAPSA-N 1 2 474.517 2.695 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000013787675 555619685 /nfs/dbraw/zinc/61/96/85/555619685.db2.gz CONYIHALNVAMEH-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000013787675 555619688 /nfs/dbraw/zinc/61/96/88/555619688.db2.gz CONYIHALNVAMEH-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO CC(C)(C)NS(=O)(=O)c1ccc(NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c([N+](=O)[O-])c1 ZINC000015171222 555881860 /nfs/dbraw/zinc/88/18/60/555881860.db2.gz PZUKDMJBVIJMNG-SFHVURJKSA-N 1 2 462.572 2.985 50 5 JFBALO CC(C)(C)NS(=O)(=O)c1ccc(NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c([N+](=O)[O-])c1 ZINC000015171222 555881863 /nfs/dbraw/zinc/88/18/63/555881863.db2.gz PZUKDMJBVIJMNG-SFHVURJKSA-N 1 2 462.572 2.985 50 5 JFBALO CN(Cc1ccccc1Br)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000012553945 556037969 /nfs/dbraw/zinc/03/79/69/556037969.db2.gz SPNJJUNFQPJGPE-UHFFFAOYSA-N 1 2 483.388 2.930 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996857 556103662 /nfs/dbraw/zinc/10/36/62/556103662.db2.gz ZJCOKKWMBTWXAE-FSBGXSNOSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015996857 556103664 /nfs/dbraw/zinc/10/36/64/556103664.db2.gz ZJCOKKWMBTWXAE-FSBGXSNOSA-N 1 2 452.854 2.679 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000016010361 556110122 /nfs/dbraw/zinc/11/01/22/556110122.db2.gz VPOUDYAYYVYREA-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000016010361 556110123 /nfs/dbraw/zinc/11/01/23/556110123.db2.gz VPOUDYAYYVYREA-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974746 556193590 /nfs/dbraw/zinc/19/35/90/556193590.db2.gz ZVYCKFPOINFYIR-UHFFFAOYSA-N 1 2 477.521 2.726 50 5 JFBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1 ZINC000017590041 556262296 /nfs/dbraw/zinc/26/22/96/556262296.db2.gz UMXUIJCOKAYDKX-HXUWFJFHSA-N 1 2 457.512 2.551 50 5 JFBALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000032237336 556434015 /nfs/dbraw/zinc/43/40/15/556434015.db2.gz QLHPBWLLMPEGOH-UHFFFAOYSA-N 1 2 479.436 2.934 50 5 JFBALO CCn1c2cc([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2n(CC)c1=O ZINC000055158232 569591113 /nfs/dbraw/zinc/59/11/13/569591113.db2.gz XQMUBRNKIBDKAF-UHFFFAOYSA-N 1 2 454.487 2.981 50 5 JFBALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000035894632 569722991 /nfs/dbraw/zinc/72/29/91/569722991.db2.gz XPFYFKGIEMHGLY-UPVQGACJSA-N 1 2 499.999 2.564 50 5 JFBALO C[C@H](OC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1 ZINC000036395440 569774855 /nfs/dbraw/zinc/77/48/55/569774855.db2.gz LGUQYHAGUZQSDY-JXFKEZNVSA-N 1 2 483.974 2.693 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245328260 570065779 /nfs/dbraw/zinc/06/57/79/570065779.db2.gz USCULKINFPUYRF-LGIZFMHMSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245328260 570065781 /nfs/dbraw/zinc/06/57/81/570065781.db2.gz USCULKINFPUYRF-LGIZFMHMSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245329498 570066313 /nfs/dbraw/zinc/06/63/13/570066313.db2.gz ZTNHJNDQYSIEMK-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cc(Cl)cc4C)[C@H]2C1=O ZINC000245329498 570066315 /nfs/dbraw/zinc/06/63/15/570066315.db2.gz ZTNHJNDQYSIEMK-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248137408 570075132 /nfs/dbraw/zinc/07/51/32/570075132.db2.gz NTYYQZXCVKCKOM-OMKFPNQOSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248137408 570075133 /nfs/dbraw/zinc/07/51/33/570075133.db2.gz NTYYQZXCVKCKOM-OMKFPNQOSA-N 1 2 482.880 2.688 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248135485 570075208 /nfs/dbraw/zinc/07/52/08/570075208.db2.gz ZFYMCGQGYJNKQI-RTXPOLOASA-N 1 2 466.881 2.988 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248135485 570075209 /nfs/dbraw/zinc/07/52/09/570075209.db2.gz ZFYMCGQGYJNKQI-RTXPOLOASA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c(OC)c1 ZINC000057563253 195350679 /nfs/dbraw/zinc/35/06/79/195350679.db2.gz YRPVCUZXYIWFDS-UHFFFAOYSA-N 1 2 451.483 2.921 50 5 JFBALO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3nc(-c4ccccc4)ns3)CC2)c([N+](=O)[O-])c1 ZINC000020421552 525429132 /nfs/dbraw/zinc/42/91/32/525429132.db2.gz KHZCUKUPPAWDLV-SFHVURJKSA-N 1 2 455.540 2.984 50 5 JFBALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020025200 555603535 /nfs/dbraw/zinc/60/35/35/555603535.db2.gz BANPAZHWUPIDGD-QHCPKHFHSA-N 1 2 474.517 2.695 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000013805524 555623305 /nfs/dbraw/zinc/62/33/05/555623305.db2.gz NQGWQFJZOSDLMT-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000013805524 555623309 /nfs/dbraw/zinc/62/33/09/555623309.db2.gz NQGWQFJZOSDLMT-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000015208409 555884562 /nfs/dbraw/zinc/88/45/62/555884562.db2.gz UWWOIJJYWZGGNR-UHFFFAOYSA-N 1 2 476.555 2.676 50 5 JFBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2[nH+]ccn2C)c2ccccc2)CC1 ZINC000012560426 556052234 /nfs/dbraw/zinc/05/22/34/556052234.db2.gz GUVFRTMKHQPFLL-QFIPXVFZSA-N 1 2 497.577 2.943 50 5 JFBALO CC(C)C[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)[NH+]1CCOCC1 ZINC000012560526 556052571 /nfs/dbraw/zinc/05/25/71/556052571.db2.gz VNPLLZLHVWUHEX-NRFANRHFSA-N 1 2 490.582 2.872 50 5 JFBALO CC[C@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1CCN1CCOCC1)[NH+](C)C ZINC000023867046 556095583 /nfs/dbraw/zinc/09/55/83/556095583.db2.gz DOCZZVDZINQWIU-LJQANCHMSA-N 1 2 491.618 2.570 50 5 JFBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001996 556107139 /nfs/dbraw/zinc/10/71/39/556107139.db2.gz RJSPVCNTWNJCJX-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000016001996 556107144 /nfs/dbraw/zinc/10/71/44/556107144.db2.gz RJSPVCNTWNJCJX-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000016013210 556112482 /nfs/dbraw/zinc/11/24/82/556112482.db2.gz PGDFJUILCHRCGT-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000016013210 556112484 /nfs/dbraw/zinc/11/24/84/556112484.db2.gz PGDFJUILCHRCGT-DOGKRZLPSA-N 1 2 496.907 2.996 50 5 JFBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Br)cc1 ZINC000018148530 556294387 /nfs/dbraw/zinc/29/43/87/556294387.db2.gz IFDCXXSNKGDSNC-SFHVURJKSA-N 1 2 459.300 2.811 50 5 JFBALO CN(Cc1cc([N+](=O)[O-])ccc1Cl)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035292603 569679719 /nfs/dbraw/zinc/67/97/19/569679719.db2.gz YMKNOLBLHKJUFU-UHFFFAOYSA-N 1 2 483.934 2.729 50 5 JFBALO CN1CCN(S(=O)(=O)c2ccc(N3CCC(c4[nH]c5ccccc5[nH+]4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000035292642 569679840 /nfs/dbraw/zinc/67/98/40/569679840.db2.gz NBYGNNTZGVVZGV-UHFFFAOYSA-N 1 2 484.582 2.791 50 5 JFBALO O=C(NCc1ccccn1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036253506 569758601 /nfs/dbraw/zinc/75/86/01/569758601.db2.gz FLWFNDHFTQTRRD-QFIPXVFZSA-N 1 2 451.527 2.623 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138065009 569865675 /nfs/dbraw/zinc/86/56/75/569865675.db2.gz SQZXOKMELVCJJJ-KCXPTXFHSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138065009 569865676 /nfs/dbraw/zinc/86/56/76/569865676.db2.gz SQZXOKMELVCJJJ-KCXPTXFHSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000229590457 570040629 /nfs/dbraw/zinc/04/06/29/570040629.db2.gz SQZXOKMELVCJJJ-FBAVSBLXSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000229590457 570040630 /nfs/dbraw/zinc/04/06/30/570040630.db2.gz SQZXOKMELVCJJJ-FBAVSBLXSA-N 1 2 497.305 2.789 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000229939047 570042521 /nfs/dbraw/zinc/04/25/21/570042521.db2.gz FKCXLLTVIVGIAX-HZNUMKHLSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000229939047 570042523 /nfs/dbraw/zinc/04/25/23/570042523.db2.gz FKCXLLTVIVGIAX-HZNUMKHLSA-N 1 2 482.880 2.688 50 5 JFBALO Cc1sc2nc3c4ccccc4c(N4CC[NH+](CC(=O)NC(C)C)CC4)nn3c(=O)c2c1C ZINC000012684747 195085605 /nfs/dbraw/zinc/08/56/05/195085605.db2.gz MXEQFQRFMOULMO-UHFFFAOYSA-N 1 2 464.595 2.721 50 5 JFBALO C[N@@H+](Cc1ccccc1)CN1c2ccccc2C2(OCC(Br)([N+](=O)[O-])CO2)C1=O ZINC000012414095 523345299 /nfs/dbraw/zinc/34/52/99/523345299.db2.gz QCUDFWSZJGVUTR-UHFFFAOYSA-N 1 2 462.300 2.690 50 5 JFBALO C[N@H+](Cc1ccccc1)CN1c2ccccc2C2(OCC(Br)([N+](=O)[O-])CO2)C1=O ZINC000012414095 523345310 /nfs/dbraw/zinc/34/53/10/523345310.db2.gz QCUDFWSZJGVUTR-UHFFFAOYSA-N 1 2 462.300 2.690 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000020390696 525565674 /nfs/dbraw/zinc/56/56/74/525565674.db2.gz QKUMKBUHFLUBPJ-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000020390696 525565688 /nfs/dbraw/zinc/56/56/88/525565688.db2.gz QKUMKBUHFLUBPJ-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO N=C1Nc2[nH+]c3cc4c(cc3n2[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N1)OCCCO4 ZINC000012507761 527137749 /nfs/dbraw/zinc/13/77/49/527137749.db2.gz KSIDAPDEVSBEKF-MRXNPFEDSA-N 1 2 459.260 2.965 50 5 JFBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000009007483 554860642 /nfs/dbraw/zinc/86/06/42/554860642.db2.gz ZGFHKUIQNYKBAP-GOSISDBHSA-N 1 2 459.300 2.811 50 5 JFBALO O=[N+]([O-])c1ccc(N2CCC[C@H](c3[nH]c4ccccc4[nH+]3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014309106 555794394 /nfs/dbraw/zinc/79/43/94/555794394.db2.gz SARWBELLKOBEIW-INIZCTEOSA-N 1 2 471.539 2.876 50 5 JFBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000029676281 556355059 /nfs/dbraw/zinc/35/50/59/556355059.db2.gz IRIROLIAJCJWOI-HOTGVXAUSA-N 1 2 451.955 2.594 50 5 JFBALO COc1ccc(C[NH+]2CCN(C(=O)[C@@H](CC(C)C)N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 ZINC000032747632 556484730 /nfs/dbraw/zinc/48/47/30/556484730.db2.gz NGCGBLJHRGPLSC-JOCHJYFZSA-N 1 2 494.548 2.959 50 5 JFBALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000032853476 556510989 /nfs/dbraw/zinc/51/09/89/556510989.db2.gz LHRGLXFZHITZTC-UHFFFAOYSA-N 1 2 472.571 2.595 50 5 JFBALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000056959530 569593563 /nfs/dbraw/zinc/59/35/63/569593563.db2.gz XLKQSHXPDAAJDW-HSZRJFAPSA-N 1 2 474.521 2.608 50 5 JFBALO O=C(c1coc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678381 569642313 /nfs/dbraw/zinc/64/23/13/569642313.db2.gz FSDYJRACDMTSCZ-UHFFFAOYSA-N 1 2 490.564 2.863 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000035840303 569713802 /nfs/dbraw/zinc/71/38/02/569713802.db2.gz YEGUMIDOSIKMCP-QPXQOZNCSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000035840303 569713803 /nfs/dbraw/zinc/71/38/03/569713803.db2.gz YEGUMIDOSIKMCP-QPXQOZNCSA-N 1 2 466.881 2.988 50 5 JFBALO CC(=O)N(CC[NH+]1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035946861 569734114 /nfs/dbraw/zinc/73/41/14/569734114.db2.gz VJDHJQMVHCUMPX-NRFANRHFSA-N 1 2 485.566 2.515 50 5 JFBALO C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000096931178 569743851 /nfs/dbraw/zinc/74/38/51/569743851.db2.gz FMIGKOCEMCLWSC-NRFANRHFSA-N 1 2 488.592 2.998 50 5 JFBALO Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100459561 569761750 /nfs/dbraw/zinc/76/17/50/569761750.db2.gz RDTGAUNECHODQB-UHFFFAOYSA-N 1 2 481.560 2.696 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000036319060 569763438 /nfs/dbraw/zinc/76/34/38/569763438.db2.gz PGDFJUILCHRCGT-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2Cl ZINC000036319060 569763439 /nfs/dbraw/zinc/76/34/39/569763439.db2.gz PGDFJUILCHRCGT-NARGUJOISA-N 1 2 496.907 2.996 50 5 JFBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000101040180 569780288 /nfs/dbraw/zinc/78/02/88/569780288.db2.gz UCKSMDGXKYEYDR-GOSISDBHSA-N 1 2 464.400 2.948 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138064637 569865671 /nfs/dbraw/zinc/86/56/71/569865671.db2.gz VMJHPBIYEYZNKD-KCXPTXFHSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138064637 569865672 /nfs/dbraw/zinc/86/56/72/569865672.db2.gz VMJHPBIYEYZNKD-KCXPTXFHSA-N 1 2 452.854 2.679 50 5 JFBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138092457 569865678 /nfs/dbraw/zinc/86/56/78/569865678.db2.gz RJSPVCNTWNJCJX-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000138092457 569865679 /nfs/dbraw/zinc/86/56/79/569865679.db2.gz RJSPVCNTWNJCJX-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169678552 569869161 /nfs/dbraw/zinc/86/91/61/569869161.db2.gz XPFYFKGIEMHGLY-VWNXMTODSA-N 1 2 499.999 2.564 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000229897698 570041959 /nfs/dbraw/zinc/04/19/59/570041959.db2.gz LJCPYQFAQWHSSQ-FAODYONGSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000229897698 570041960 /nfs/dbraw/zinc/04/19/60/570041960.db2.gz LJCPYQFAQWHSSQ-FAODYONGSA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326836 570064946 /nfs/dbraw/zinc/06/49/46/570064946.db2.gz MAJKJAPXJXDIHT-KNTRFNDTSA-N 1 2 453.426 2.578 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326836 570064947 /nfs/dbraw/zinc/06/49/47/570064947.db2.gz MAJKJAPXJXDIHT-KNTRFNDTSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329036 570066110 /nfs/dbraw/zinc/06/61/10/570066110.db2.gz XAGOVIIYDMIJNK-FRYIKTPZSA-N 1 2 453.426 2.578 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245329036 570066112 /nfs/dbraw/zinc/06/61/12/570066112.db2.gz XAGOVIIYDMIJNK-FRYIKTPZSA-N 1 2 453.426 2.578 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000247989103 570072215 /nfs/dbraw/zinc/07/22/15/570072215.db2.gz LJCPYQFAQWHSSQ-OSJYTEGDSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1[N+](=O)[O-] ZINC000247989103 570072217 /nfs/dbraw/zinc/07/22/17/570072217.db2.gz LJCPYQFAQWHSSQ-OSJYTEGDSA-N 1 2 466.881 2.988 50 5 JFBALO CN(CC(=O)Nc1ccccc1Br)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012634320 195065824 /nfs/dbraw/zinc/06/58/24/195065824.db2.gz KCSRRIBWYYZKJB-UHFFFAOYSA-N 1 2 490.358 2.576 50 5 JFBALO CS(=O)(=O)NC1CC[NH+]([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000057438449 195342091 /nfs/dbraw/zinc/34/20/91/195342091.db2.gz NMSQQLSYQZPPHB-IBGZPJMESA-N 1 2 466.947 2.942 50 5 JFBALO COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000022698728 524888817 /nfs/dbraw/zinc/88/88/17/524888817.db2.gz HKPYURARCTYECN-UHFFFAOYSA-N 1 2 495.511 2.865 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000020357809 524929680 /nfs/dbraw/zinc/92/96/80/524929680.db2.gz LJCPYQFAQWHSSQ-QYUDBREXSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1[N+](=O)[O-] ZINC000020357809 524929691 /nfs/dbraw/zinc/92/96/91/524929691.db2.gz LJCPYQFAQWHSSQ-QYUDBREXSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3nc(-c4ccccc4)ns3)CC2)c([N+](=O)[O-])c1 ZINC000020421553 525435163 /nfs/dbraw/zinc/43/51/63/525435163.db2.gz KHZCUKUPPAWDLV-GOSISDBHSA-N 1 2 455.540 2.984 50 5 JFBALO CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016637193 525591963 /nfs/dbraw/zinc/59/19/63/525591963.db2.gz GQROQLMGWPIGLE-SFHVURJKSA-N 1 2 477.974 2.844 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013815897 555629339 /nfs/dbraw/zinc/62/93/39/555629339.db2.gz ZTNHJNDQYSIEMK-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013815897 555629341 /nfs/dbraw/zinc/62/93/41/555629341.db2.gz ZTNHJNDQYSIEMK-UNKHORCTSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)c(C)cc1[N+](=O)[O-] ZINC000015998880 556103999 /nfs/dbraw/zinc/10/39/99/556103999.db2.gz AVUFFTGHFWROBV-ODSAXCBOSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(Cl)cc32)c(C)cc1[N+](=O)[O-] ZINC000015998880 556104002 /nfs/dbraw/zinc/10/40/02/556104002.db2.gz AVUFFTGHFWROBV-ODSAXCBOSA-N 1 2 496.907 2.996 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015999175 556104334 /nfs/dbraw/zinc/10/43/34/556104334.db2.gz VMJHPBIYEYZNKD-RQXXJAGISA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015999175 556104336 /nfs/dbraw/zinc/10/43/36/556104336.db2.gz VMJHPBIYEYZNKD-RQXXJAGISA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016011898 556111038 /nfs/dbraw/zinc/11/10/38/556111038.db2.gz SBQMKEFZFIFYDD-DVSDUFGPSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000016011898 556111041 /nfs/dbraw/zinc/11/10/41/556111041.db2.gz SBQMKEFZFIFYDD-DVSDUFGPSA-N 1 2 452.854 2.679 50 5 JFBALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000024137180 556123123 /nfs/dbraw/zinc/12/31/23/556123123.db2.gz HNJHTGIIKUGIRW-UHFFFAOYSA-N 1 2 457.483 2.514 50 5 JFBALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000056959516 569593645 /nfs/dbraw/zinc/59/36/45/569593645.db2.gz HVARJEVVLDSTMI-HSZRJFAPSA-N 1 2 474.521 2.608 50 5 JFBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000057296797 569596178 /nfs/dbraw/zinc/59/61/78/569596178.db2.gz PGXKDFGEZYIUHD-UHFFFAOYSA-N 1 2 459.572 2.877 50 5 JFBALO C[C@](O)(C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1cccc(C(F)(F)F)c1 ZINC000062620932 569613374 /nfs/dbraw/zinc/61/33/74/569613374.db2.gz GTBQCXCIMARWQB-IBGZPJMESA-N 1 2 473.473 2.828 50 5 JFBALO COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000095482904 569724955 /nfs/dbraw/zinc/72/49/55/569724955.db2.gz PPGCODHGENPNLK-UHFFFAOYSA-N 1 2 451.483 2.619 50 5 JFBALO Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100675086 569766627 /nfs/dbraw/zinc/76/66/27/569766627.db2.gz DJTUUIWYWQYGIY-UHFFFAOYSA-N 1 2 467.533 2.654 50 5 JFBALO C[C@@H](OC[C@H](O)C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1 ZINC000036395439 569774873 /nfs/dbraw/zinc/77/48/73/569774873.db2.gz LGUQYHAGUZQSDY-OXQOHEQNSA-N 1 2 483.974 2.693 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000227213707 570040241 /nfs/dbraw/zinc/04/02/41/570040241.db2.gz UBKHXCURLBAGHX-FBAVSBLXSA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000227213707 570040243 /nfs/dbraw/zinc/04/02/43/570040243.db2.gz UBKHXCURLBAGHX-FBAVSBLXSA-N 1 2 497.305 2.789 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247815507 570069780 /nfs/dbraw/zinc/06/97/80/570069780.db2.gz CONYIHALNVAMEH-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247815507 570069781 /nfs/dbraw/zinc/06/97/81/570069781.db2.gz CONYIHALNVAMEH-ZBAMRAGRSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247836617 570069910 /nfs/dbraw/zinc/06/99/10/570069910.db2.gz NQGWQFJZOSDLMT-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000247836617 570069911 /nfs/dbraw/zinc/06/99/11/570069911.db2.gz NQGWQFJZOSDLMT-UDQIJZATSA-N 1 2 496.907 2.996 50 5 JFBALO COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036218306 524022795 /nfs/dbraw/zinc/02/27/95/524022795.db2.gz QPEJDSYCSPUNFP-UHFFFAOYSA-N 1 2 467.482 2.632 50 5 JFBALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308330 555764157 /nfs/dbraw/zinc/76/41/57/555764157.db2.gz GOILOIMUSLZPRJ-QFIPXVFZSA-N 1 2 479.489 2.977 50 5 JFBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000020348702 555779649 /nfs/dbraw/zinc/77/96/49/555779649.db2.gz ZPBCFZIRIFDUGN-UHFFFAOYSA-N 1 2 458.474 2.802 50 5 JFBALO O=[N+]([O-])c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014307348 555794054 /nfs/dbraw/zinc/79/40/54/555794054.db2.gz OYMVVICZRRHNAK-UHFFFAOYSA-N 1 2 471.539 2.876 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000016012273 556111258 /nfs/dbraw/zinc/11/12/58/556111258.db2.gz HXHJKSAGDAVPCL-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000016012273 556111260 /nfs/dbraw/zinc/11/12/60/556111260.db2.gz HXHJKSAGDAVPCL-FXKZBUDASA-N 1 2 466.881 2.988 50 5 JFBALO CC(C)NS(=O)(=O)c1ccc(NC[C@@H](c2cccs2)[NH+]2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000013030156 556225078 /nfs/dbraw/zinc/22/50/78/556225078.db2.gz ADKVMHJPGWIHAI-IBGZPJMESA-N 1 2 467.617 2.744 50 5 JFBALO O=[N+]([O-])c1cccc(OC[C@H](O)C[NH+]2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 ZINC000026351495 556252521 /nfs/dbraw/zinc/25/25/21/556252521.db2.gz BBYBDUFWSVPCGE-LJQANCHMSA-N 1 2 473.917 2.856 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000018203193 556309239 /nfs/dbraw/zinc/30/92/39/556309239.db2.gz NTYYQZXCVKCKOM-OLWVPUELSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1cccc2Cl ZINC000018203193 556309243 /nfs/dbraw/zinc/30/92/43/556309243.db2.gz NTYYQZXCVKCKOM-OLWVPUELSA-N 1 2 482.880 2.688 50 5 JFBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000029676277 556355121 /nfs/dbraw/zinc/35/51/21/556355121.db2.gz IRIROLIAJCJWOI-CVEARBPZSA-N 1 2 451.955 2.594 50 5 JFBALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000032903014 556529898 /nfs/dbraw/zinc/52/98/98/556529898.db2.gz CEZPHYXMXFNFBH-UHFFFAOYSA-N 1 2 486.472 2.949 50 5 JFBALO O=[N+]([O-])c1ccc(CN2CCOCCOCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000059825902 563209310 /nfs/dbraw/zinc/20/93/10/563209310.db2.gz UKMHVECLTZDSBD-UHFFFAOYSA-N 1 2 488.541 2.871 50 5 in-vitro JFBALO O=[N+]([O-])c1ccc(CN2CCOCCOCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000059825902 563209311 /nfs/dbraw/zinc/20/93/11/563209311.db2.gz UKMHVECLTZDSBD-UHFFFAOYSA-N 1 2 488.541 2.871 50 5 in-vitro JFBALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286327 569683875 /nfs/dbraw/zinc/68/38/75/569683875.db2.gz FGEGFEPVCKDGPM-QFIPXVFZSA-N 1 2 465.510 2.588 50 5 JFBALO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104916105 569846836 /nfs/dbraw/zinc/84/68/36/569846836.db2.gz MILISOLXHZKVNY-IFMALSPDSA-N 1 2 487.516 2.902 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326838 570064951 /nfs/dbraw/zinc/06/49/51/570064951.db2.gz MAJKJAPXJXDIHT-XFWGSAIBSA-N 1 2 453.426 2.578 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326838 570064952 /nfs/dbraw/zinc/06/49/52/570064952.db2.gz MAJKJAPXJXDIHT-XFWGSAIBSA-N 1 2 453.426 2.578 50 5 JFBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N4CCCCC4)c3C2)cc1[N+](=O)[O-] ZINC000096281871 130029384 /nfs/dbraw/zinc/02/93/84/130029384.db2.gz URNGSQPCWLQFIY-UHFFFAOYSA-N 1 2 466.542 2.719 50 5 JFBALO CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016637190 525550106 /nfs/dbraw/zinc/55/01/06/525550106.db2.gz GQROQLMGWPIGLE-GOSISDBHSA-N 1 2 477.974 2.844 50 5 JFBALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc32)CC1 ZINC000020108070 555642549 /nfs/dbraw/zinc/64/25/49/555642549.db2.gz NFHYUPIFNJFNPA-UHFFFAOYSA-N 1 2 476.921 2.910 50 5 JFBALO COc1cc(-c2noc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc(OC)c1OC ZINC000020329465 555775392 /nfs/dbraw/zinc/77/53/92/555775392.db2.gz HBQMWZCONGWVQD-UHFFFAOYSA-N 1 2 455.471 2.993 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015999176 556104292 /nfs/dbraw/zinc/10/42/92/556104292.db2.gz VMJHPBIYEYZNKD-FBAVSBLXSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2ccc(Cl)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015999176 556104296 /nfs/dbraw/zinc/10/42/96/556104296.db2.gz VMJHPBIYEYZNKD-FBAVSBLXSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015999190 556104319 /nfs/dbraw/zinc/10/43/19/556104319.db2.gz SQZXOKMELVCJJJ-RQXXJAGISA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000015999190 556104321 /nfs/dbraw/zinc/10/43/21/556104321.db2.gz SQZXOKMELVCJJJ-RQXXJAGISA-N 1 2 497.305 2.789 50 5 JFBALO C[C@H](c1nc(Cc2ccccc2)no1)N1CC[NH+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000026634251 556258406 /nfs/dbraw/zinc/25/84/06/556258406.db2.gz LQWPVFBTHDUFSC-MRXNPFEDSA-N 1 2 450.499 2.546 50 5 JFBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000029676289 556355079 /nfs/dbraw/zinc/35/50/79/556355079.db2.gz IRIROLIAJCJWOI-JKSUJKDBSA-N 1 2 451.955 2.594 50 5 JFBALO COc1cccc(OCC[NH+]2CCN(C(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)CC2)c1 ZINC000019620035 556357898 /nfs/dbraw/zinc/35/78/98/556357898.db2.gz IBOZQLLTEASLRN-UHFFFAOYSA-N 1 2 453.451 2.547 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000035843148 569714230 /nfs/dbraw/zinc/71/42/30/569714230.db2.gz NTYYQZXCVKCKOM-TWFFJXMTSA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000035843148 569714232 /nfs/dbraw/zinc/71/42/32/569714232.db2.gz NTYYQZXCVKCKOM-TWFFJXMTSA-N 1 2 482.880 2.688 50 5 JFBALO O=C(NCCc1ccccn1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036251419 569758413 /nfs/dbraw/zinc/75/84/13/569758413.db2.gz HTPDIELTJRQIPD-HSZRJFAPSA-N 1 2 465.554 2.665 50 5 JFBALO CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036329692 569763471 /nfs/dbraw/zinc/76/34/71/569763471.db2.gz ZMMXHPLIAVXFFY-UHFFFAOYSA-N 1 2 456.927 2.960 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000101091415 569782174 /nfs/dbraw/zinc/78/21/74/569782174.db2.gz UBKHXCURLBAGHX-RQXXJAGISA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2ccc(Br)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000101091415 569782176 /nfs/dbraw/zinc/78/21/76/569782176.db2.gz UBKHXCURLBAGHX-RQXXJAGISA-N 1 2 497.305 2.789 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138056239 569865597 /nfs/dbraw/zinc/86/55/97/569865597.db2.gz ZJCOKKWMBTWXAE-GEYWLOKFSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2c(cccc2Cl)[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138056239 569865598 /nfs/dbraw/zinc/86/55/98/569865598.db2.gz ZJCOKKWMBTWXAE-GEYWLOKFSA-N 1 2 452.854 2.679 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138090305 569865612 /nfs/dbraw/zinc/86/56/12/569865612.db2.gz UHXDDHDGRBUDMU-KCXPTXFHSA-N 1 2 470.844 2.819 50 5 JFBALO O=C1Nc2ccc(F)cc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000138090305 569865613 /nfs/dbraw/zinc/86/56/13/569865613.db2.gz UHXDDHDGRBUDMU-KCXPTXFHSA-N 1 2 470.844 2.819 50 5 JFBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC[N@@H+]([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000224986654 569967458 /nfs/dbraw/zinc/96/74/58/569967458.db2.gz BNIQKKOZSUQUSX-IAGOWNOFSA-N 1 2 484.513 2.865 50 5 JFBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCC[N@H+]([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000224986654 569967459 /nfs/dbraw/zinc/96/74/59/569967459.db2.gz BNIQKKOZSUQUSX-IAGOWNOFSA-N 1 2 484.513 2.865 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326837 570064813 /nfs/dbraw/zinc/06/48/13/570064813.db2.gz MAJKJAPXJXDIHT-MVJPYGJCSA-N 1 2 453.426 2.578 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245326837 570064815 /nfs/dbraw/zinc/06/48/15/570064815.db2.gz MAJKJAPXJXDIHT-MVJPYGJCSA-N 1 2 453.426 2.578 50 5 JFBALO CN(C[C@H]1CCCN1c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000058139999 195366583 /nfs/dbraw/zinc/36/65/83/195366583.db2.gz XNXGQGUHINNSQS-HXUWFJFHSA-N 1 2 473.599 2.636 50 5 JFBALO C[C@H]1CCCN(S(=O)(=O)c2ccc(Nc3ccc(N4CCOCC4)[nH+]c3)c([N+](=O)[O-])c2)C1 ZINC000009113609 554900757 /nfs/dbraw/zinc/90/07/57/554900757.db2.gz GDVZNXGQRBYJPO-INIZCTEOSA-N 1 2 461.544 2.991 50 5 JFBALO Cc1nn(Cc2cccc(C3N=NC(=S)N3CCC[NH+]3CCOCC3)c2)c(C)c1[N+](=O)[O-] ZINC000020028635 555604238 /nfs/dbraw/zinc/60/42/38/555604238.db2.gz MZRBQENJPQJXBW-UHFFFAOYSA-N 1 2 457.560 2.726 50 5 JFBALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000013757021 555610871 /nfs/dbraw/zinc/61/08/71/555610871.db2.gz VUDCWJWBGVWSNU-UHFFFAOYSA-N 1 2 465.510 2.927 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000020533255 555804596 /nfs/dbraw/zinc/80/45/96/555804596.db2.gz HXHJKSAGDAVPCL-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1cccc2Cl ZINC000020533255 555804601 /nfs/dbraw/zinc/80/46/01/555804601.db2.gz HXHJKSAGDAVPCL-DDOIHHOZSA-N 1 2 466.881 2.988 50 5 JFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc4c5c(c(=O)oc4c3)CCC5)c([N+](=O)[O-])c2)CC1 ZINC000015163413 555881413 /nfs/dbraw/zinc/88/14/13/555881413.db2.gz QJHRELNTLUBTDQ-UHFFFAOYSA-N 1 2 485.518 2.918 50 5 JFBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000019757198 556366441 /nfs/dbraw/zinc/36/64/41/556366441.db2.gz ZGFHKUIQNYKBAP-SFHVURJKSA-N 1 2 459.300 2.811 50 5 JFBALO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000032903015 556529875 /nfs/dbraw/zinc/52/98/75/556529875.db2.gz YYNLPOARLHJVFO-UHFFFAOYSA-N 1 2 486.472 2.949 50 5 JFBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3ccn(Cc4ccccc4)n3)c([N+](=O)[O-])c2)CC1 ZINC000058306799 569602248 /nfs/dbraw/zinc/60/22/48/569602248.db2.gz PYRQJTRIIPSCIM-UHFFFAOYSA-N 1 2 456.528 2.519 50 5 JFBALO Cc1ccc(C[NH+]2CCN(C(=O)c3n[nH]c4c3CN(C(=O)c3ccccc3[N+](=O)[O-])CC4)CC2)cc1 ZINC000034809653 569661401 /nfs/dbraw/zinc/66/14/01/569661401.db2.gz UNHVSSACUOQQFT-UHFFFAOYSA-N 1 2 488.548 2.783 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248074482 570073587 /nfs/dbraw/zinc/07/35/87/570073587.db2.gz AVUFFTGHFWROBV-GKIGCEAWSA-N 1 2 496.907 2.996 50 5 JFBALO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248074482 570073588 /nfs/dbraw/zinc/07/35/88/570073588.db2.gz AVUFFTGHFWROBV-GKIGCEAWSA-N 1 2 496.907 2.996 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094996 570073879 /nfs/dbraw/zinc/07/38/79/570073879.db2.gz HXHJKSAGDAVPCL-JFNLIGNMSA-N 1 2 466.881 2.988 50 5 JFBALO Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094996 570073880 /nfs/dbraw/zinc/07/38/80/570073880.db2.gz HXHJKSAGDAVPCL-JFNLIGNMSA-N 1 2 466.881 2.988 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248121631 570074663 /nfs/dbraw/zinc/07/46/63/570074663.db2.gz FKCXLLTVIVGIAX-LONFEIEESA-N 1 2 482.880 2.688 50 5 JFBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248121631 570074665 /nfs/dbraw/zinc/07/46/65/570074665.db2.gz FKCXLLTVIVGIAX-LONFEIEESA-N 1 2 482.880 2.688 50 5 JFBALO