smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000000975933 193994682 /nfs/dbraw/zinc/99/46/82/193994682.db2.gz LXWCFMHTFKILLV-KRWDZBQOSA-N 0 0 461.272 3.633 50 5 JHBARN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 ZINC000000998409 194000439 /nfs/dbraw/zinc/00/04/39/194000439.db2.gz CVIKPPXCVILCNH-FQEVSTJZSA-N 0 0 466.837 3.888 50 5 JHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1 ZINC000001056993 194011196 /nfs/dbraw/zinc/01/11/96/194011196.db2.gz AOMUKOHZSFNSIQ-UHFFFAOYSA-N 0 0 471.491 3.689 50 5 JHBARN Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000001129621 194038332 /nfs/dbraw/zinc/03/83/32/194038332.db2.gz YTIKZFRAIXSPMI-UHFFFAOYSA-N 0 0 470.957 3.758 50 5 JHBARN CCOC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001135984 194042218 /nfs/dbraw/zinc/04/22/18/194042218.db2.gz VPKWOPVAOYCEQD-UHFFFAOYSA-N 0 0 454.460 3.857 50 5 JHBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Br)cc1 ZINC000001892007 194153093 /nfs/dbraw/zinc/15/30/93/194153093.db2.gz BIGDRYRJCYNXGQ-UHFFFAOYSA-N 0 0 468.310 3.899 50 5 JHBARN CCCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c1nc1ccc(C)cn1c2=O ZINC000002449601 194161234 /nfs/dbraw/zinc/16/12/34/194161234.db2.gz JZPKXPHMOKRWDN-UHFFFAOYSA-N 0 0 450.564 3.769 50 5 JHBARN CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O ZINC000002968040 194185597 /nfs/dbraw/zinc/18/55/97/194185597.db2.gz RQMNMRVPCTVDON-IBGZPJMESA-N 0 0 465.535 3.793 50 5 JHBARN O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003103691 194226130 /nfs/dbraw/zinc/22/61/30/194226130.db2.gz CRNVTZIBGTWROV-CQSZACIVSA-N 0 0 492.728 3.916 50 5 JHBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000003117625 194228116 /nfs/dbraw/zinc/22/81/16/194228116.db2.gz YITXDUPBSMZHAI-UHFFFAOYSA-N 0 0 487.291 3.716 50 5 JHBARN Cc1nn(-c2cc(N3CCN(C(=O)c4ccccc4F)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000004003960 194368611 /nfs/dbraw/zinc/36/86/11/194368611.db2.gz QXKWLZLSMQZJJN-UHFFFAOYSA-N 0 0 487.491 3.704 50 5 JHBARN C[C@@H](Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004081312 194375716 /nfs/dbraw/zinc/37/57/16/194375716.db2.gz KASPYCRTARDVTC-DNBYOKIBSA-N 0 0 462.616 3.693 50 5 JHBARN CCOC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl ZINC000004583659 194392603 /nfs/dbraw/zinc/39/26/03/194392603.db2.gz VKRMTEOLIPNQNM-VIFPVBQESA-N 0 0 450.131 3.977 50 5 JHBARN COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c(C)cc1[N+](=O)[O-] ZINC000009125939 194550913 /nfs/dbraw/zinc/55/09/13/194550913.db2.gz YZXKASOCWNAKBB-XMMPIXPASA-N 0 0 468.510 3.615 50 5 JHBARN O=C(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000009242606 194627308 /nfs/dbraw/zinc/62/73/08/194627308.db2.gz ZSRWDSJZAYDTPK-UHFFFAOYSA-N 0 0 472.571 3.562 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1 ZINC000009612608 194818111 /nfs/dbraw/zinc/81/81/11/194818111.db2.gz MVVIWMHSMBSORI-UHFFFAOYSA-N 0 0 485.484 3.639 50 5 JHBARN Cc1nc2c3ccccc3n3c(CCCC(=O)N4CCN(c5cc(C)ccc5C)CC4)nnc3n2n1 ZINC000009860218 195000401 /nfs/dbraw/zinc/00/04/01/195000401.db2.gz LGBBTVXEMGPCTQ-UHFFFAOYSA-N 0 0 482.592 3.522 50 5 JHBARN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000009907930 195018825 /nfs/dbraw/zinc/01/88/25/195018825.db2.gz PCNVRQBDNZNIDA-UHFFFAOYSA-N 0 0 492.488 3.579 50 5 JHBARN COc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012660260 195080148 /nfs/dbraw/zinc/08/01/48/195080148.db2.gz FFVADLXNYWTSDR-QGZVFWFLSA-N 0 0 461.272 3.633 50 5 JHBARN CCOc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1 ZINC000012700565 195091231 /nfs/dbraw/zinc/09/12/31/195091231.db2.gz ZCTWJFSKNFFYPL-UHFFFAOYSA-N 0 0 476.555 3.609 50 5 JHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1 ZINC000012658757 195078925 /nfs/dbraw/zinc/07/89/25/195078925.db2.gz HGJRVGKBKIUEPX-UHFFFAOYSA-N 0 0 477.608 3.972 50 5 JHBARN CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000012751298 195105767 /nfs/dbraw/zinc/10/57/67/195105767.db2.gz QXSHCHYCHFVLQR-IBGZPJMESA-N 0 0 477.608 3.901 50 5 JHBARN CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(F)cc3)O2)cc(Br)cc1[N+](=O)[O-] ZINC000021092851 195275049 /nfs/dbraw/zinc/27/50/49/195275049.db2.gz CLIUQTUBRLCOII-SFHVURJKSA-N 0 0 466.219 3.661 50 5 JHBARN CN(C)[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccco1 ZINC000021309165 195294029 /nfs/dbraw/zinc/29/40/29/195294029.db2.gz LWABRNSUPUOGEV-SFHVURJKSA-N 0 0 454.449 3.842 50 5 JHBARN C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000058218237 195374139 /nfs/dbraw/zinc/37/41/39/195374139.db2.gz XHZYLVNYUJSNHL-MRXNPFEDSA-N 0 0 451.527 3.916 50 5 JHBARN COCCN(CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000096293785 130048183 /nfs/dbraw/zinc/04/81/83/130048183.db2.gz BVSUVBLMXUNTTB-UHFFFAOYSA-N 0 0 464.400 3.995 50 5 JHBARN CCOc1ccc(C(=O)N(C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)C2=NCCS2)cc1[N+](=O)[O-] ZINC000008983502 520888225 /nfs/dbraw/zinc/88/82/25/520888225.db2.gz ALLBGFQHVNIZPN-UHFFFAOYSA-N 0 0 488.478 3.686 50 5 JHBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)c1 ZINC000002247197 521534405 /nfs/dbraw/zinc/53/44/05/521534405.db2.gz CVNHKAVVTWLLBG-SFHVURJKSA-N 0 0 469.501 3.639 50 5 JHBARN COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 ZINC000002921129 522898819 /nfs/dbraw/zinc/89/88/19/522898819.db2.gz UDQHODZHEGCKFL-UHFFFAOYSA-N 0 0 452.463 3.625 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000009426381 522981356 /nfs/dbraw/zinc/98/13/56/522981356.db2.gz WPXKXSDJOHIXPD-HXUWFJFHSA-N 0 0 455.492 3.548 50 5 JHBARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000012371188 523591889 /nfs/dbraw/zinc/59/18/89/523591889.db2.gz QOGQBXLXAKNJRU-RUZDIDTESA-N 0 0 462.458 3.619 50 5 JHBARN CCn1nc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2c1=O ZINC000002664738 523614686 /nfs/dbraw/zinc/61/46/86/523614686.db2.gz AFWMFXXZKGTSCA-ZDUSSCGKSA-N 0 0 493.501 3.632 50 5 JHBARN Cc1ccc(N(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000006154209 524875924 /nfs/dbraw/zinc/87/59/24/524875924.db2.gz RIKUYOXTZXAACA-HXUWFJFHSA-N 0 0 455.536 3.851 50 5 JHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1OC ZINC000016188726 525005415 /nfs/dbraw/zinc/00/54/15/525005415.db2.gz YCVNNZWZLKGDNH-UHFFFAOYSA-N 0 0 471.491 3.689 50 5 JHBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)cc1 ZINC000016217279 525012928 /nfs/dbraw/zinc/01/29/28/525012928.db2.gz PVOXSNWEWXJEKI-UHFFFAOYSA-N 0 0 459.455 3.577 50 5 JHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21 ZINC000012515759 526082770 /nfs/dbraw/zinc/08/27/70/526082770.db2.gz KPPZQYRODZCJKT-OAHLLOKOSA-N 0 0 456.524 3.909 50 5 JHBARN O=C(C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N1CCC[C@H]2CCCC[C@@H]21 ZINC000014598218 526305532 /nfs/dbraw/zinc/30/55/32/526305532.db2.gz YLKNIHFHNYKTOY-BEFAXECRSA-N 0 0 469.991 3.830 50 5 JHBARN O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008877499 526431067 /nfs/dbraw/zinc/43/10/67/526431067.db2.gz NBRPKDFJTCHMCU-UHFFFAOYSA-N 0 0 481.442 3.770 50 5 JHBARN O=C(CCN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)Oc1ccccc1[N+](=O)[O-] ZINC000017920395 526480665 /nfs/dbraw/zinc/48/06/65/526480665.db2.gz YNGCQFNHADZRJL-XIGIHCPSSA-N 0 0 468.465 3.783 50 5 JHBARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000040013072 526515389 /nfs/dbraw/zinc/51/53/89/526515389.db2.gz YDYUBEDMABULMN-UHFFFAOYSA-N 0 0 465.432 3.792 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000043578428 526820205 /nfs/dbraw/zinc/82/02/05/526820205.db2.gz WDKSHQXVVHSSAZ-MTQWNXOMSA-N 0 0 490.516 3.948 50 5 JHBARN NC(=O)c1ccc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000016817609 527051783 /nfs/dbraw/zinc/05/17/83/527051783.db2.gz MMALXGPSFBRAIB-UHFFFAOYSA-N 0 0 466.567 3.612 50 5 JHBARN O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000002999738 527086618 /nfs/dbraw/zinc/08/66/18/527086618.db2.gz XFSXBKZOVBSRGQ-UHFFFAOYSA-N 0 0 451.436 3.708 50 5 JHBARN O=C(NC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1Cl ZINC000008626608 527458305 /nfs/dbraw/zinc/45/83/05/527458305.db2.gz WYIKGCUMKQMMFC-UHFFFAOYSA-N 0 0 456.808 3.939 50 5 JHBARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 ZINC000000658203 553737370 /nfs/dbraw/zinc/73/73/70/553737370.db2.gz MPPYDAZADSDHOL-YKUCYRFJSA-N 0 0 468.465 3.648 50 5 JHBARN CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000000870069 553808487 /nfs/dbraw/zinc/80/84/87/553808487.db2.gz VQNZVAGZLFBPNG-UHFFFAOYSA-N 0 0 453.476 3.631 50 5 JHBARN Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000000971815 553887839 /nfs/dbraw/zinc/88/78/39/553887839.db2.gz RBVNAHSIQFBBKQ-OAQYLSRUSA-N 0 0 472.453 3.537 50 5 JHBARN O=C1CN(Cc2ccco2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002094526 554038794 /nfs/dbraw/zinc/03/87/94/554038794.db2.gz KVKFLNQBCBCLRO-XUZZJYLKSA-N 0 0 456.458 3.554 50 5 biogenic JHBARN O=C1CN(Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002148935 554068138 /nfs/dbraw/zinc/06/81/38/554068138.db2.gz VHNGMPJSBOXGEO-OZXSUGGESA-N 0 0 466.497 3.961 50 5 biogenic JHBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc(Br)c1 ZINC000002312075 554143732 /nfs/dbraw/zinc/14/37/32/554143732.db2.gz OZXMBSWNMLSTHM-UHFFFAOYSA-N 0 0 468.310 3.899 50 5 JHBARN COc1ccc(CCn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccco2)cc1OC ZINC000002357131 554164358 /nfs/dbraw/zinc/16/43/58/554164358.db2.gz KAPYWBGEQFMWHG-UHFFFAOYSA-N 0 0 457.486 3.768 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@H](C)C5)cc1 ZINC000002408702 554190431 /nfs/dbraw/zinc/19/04/31/554190431.db2.gz QIRUDTWFELJOSH-LBPRGKRZSA-N 0 0 479.591 3.851 50 5 JHBARN Cc1ccc(F)cc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccs1 ZINC000002462778 554223548 /nfs/dbraw/zinc/22/35/48/554223548.db2.gz CTLIOERLXMERNM-OALUTQOASA-N 0 0 451.435 3.857 50 5 JHBARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2cccs2)cc1F ZINC000002462761 554223555 /nfs/dbraw/zinc/22/35/55/554223555.db2.gz MNUZPLQYJVXKIL-RBUKOAKNSA-N 0 0 451.435 3.857 50 5 JHBARN Cc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccs2)cc1F ZINC000002462790 554223606 /nfs/dbraw/zinc/22/36/06/554223606.db2.gz HEFMLRZWPGSMRR-RTBURBONSA-N 0 0 451.435 3.857 50 5 JHBARN O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)Nc1cccc([N+](=O)[O-])c1 ZINC000002733607 554317895 /nfs/dbraw/zinc/31/78/95/554317895.db2.gz OOQSQYQENNNBRN-UHFFFAOYSA-N 0 0 484.925 3.586 50 5 JHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccccc1 ZINC000002834535 554368770 /nfs/dbraw/zinc/36/87/70/554368770.db2.gz BYOPTLXJALGRAR-UHFFFAOYSA-N 0 0 485.587 3.840 50 5 JHBARN CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000002855058 554382596 /nfs/dbraw/zinc/38/25/96/554382596.db2.gz GZKLYKSEYPPMMT-UHFFFAOYSA-N 0 0 496.545 3.569 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)COC(C)(C)C5)cc1 ZINC000002867325 554392511 /nfs/dbraw/zinc/39/25/11/554392511.db2.gz VEEROTQAVDPGLM-UHFFFAOYSA-N 0 0 495.590 3.577 50 5 JHBARN Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccc([N+](=O)[O-])cc4)nnc23)cc1 ZINC000006148370 554511863 /nfs/dbraw/zinc/51/18/63/554511863.db2.gz PPZAQLLQJISHTL-UHFFFAOYSA-N 0 0 474.502 3.986 50 5 JHBARN O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000008449395 554596221 /nfs/dbraw/zinc/59/62/21/554596221.db2.gz RQDQODUHRLLFHB-UHFFFAOYSA-N 0 0 494.372 3.703 50 5 JHBARN CN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H]1c2cc(Br)ccc2OC[C@H]1CO ZINC000008762768 554662637 /nfs/dbraw/zinc/66/26/37/554662637.db2.gz VBCFZTABPIQYMV-PIGZYNQJSA-N 0 0 452.330 3.728 50 5 JHBARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2nnc(C)s2)C1=O ZINC000008768293 554668873 /nfs/dbraw/zinc/66/88/73/554668873.db2.gz WONIYRJWWDZCSZ-QGZVFWFLSA-N 0 0 450.432 3.620 50 5 JHBARN CN(C)c1ccc(NC(=O)c2sc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc2N)cc1 ZINC000008781176 554678181 /nfs/dbraw/zinc/67/81/81/554678181.db2.gz IJMYXARQGMMUGJ-UHFFFAOYSA-N 0 0 472.552 3.683 50 5 JHBARN C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824169 554711073 /nfs/dbraw/zinc/71/10/73/554711073.db2.gz SNLHOFXGYCGHRZ-LBPRGKRZSA-N 0 0 497.847 3.821 50 5 JHBARN 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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(NC(=O)C(F)(F)F)cc(NC(=O)C(F)(F)F)c1 ZINC000013881513 555640158 /nfs/dbraw/zinc/64/01/58/555640158.db2.gz CHGCEVWZRILQCN-UHFFFAOYSA-N 0 0 464.278 3.849 50 5 JHBARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000010218678 555651376 /nfs/dbraw/zinc/65/13/76/555651376.db2.gz VRVXXHCDLHCAOE-UHFFFAOYSA-N 0 0 461.521 3.920 50 5 JHBARN COc1cc([N+](=O)[O-])cc2sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc21 ZINC000010218871 555651613 /nfs/dbraw/zinc/65/16/13/555651613.db2.gz VARGXJYIEFUDRD-UHFFFAOYSA-N 0 0 453.473 3.545 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)C1 ZINC000010898759 555745827 /nfs/dbraw/zinc/74/58/27/555745827.db2.gz QWQGPKCSDHVLIL-OAHLLOKOSA-N 0 0 465.959 3.941 50 5 JHBARN O=C([C@H](c1ccccc1)N1Cc2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020530991 555798568 /nfs/dbraw/zinc/79/85/68/555798568.db2.gz FIYSESHJOZLBKL-DEOSSOPVSA-N 0 0 456.502 3.641 50 5 JHBARN 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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2F)C2CC2)CC1 ZINC000015545289 555914476 /nfs/dbraw/zinc/91/44/76/555914476.db2.gz QYWSRNQHVPOSEK-UHFFFAOYSA-N 0 0 475.542 3.634 50 5 JHBARN COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000015722455 555957397 /nfs/dbraw/zinc/95/73/97/555957397.db2.gz LPACDUJKMJKMRM-UHFFFAOYSA-N 0 0 490.925 3.794 50 5 JHBARN O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(=O)c3c4c(sc3n12)CCCC4 ZINC000012375691 555962740 /nfs/dbraw/zinc/96/27/40/555962740.db2.gz NBHVSTLRGKEDEP-WQRHYEAKSA-N 0 0 477.523 3.926 50 5 JHBARN COc1cccc([C@H](Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1 ZINC000012550453 556031347 /nfs/dbraw/zinc/03/13/47/556031347.db2.gz PZYDTBFGQJMHIS-KRWDZBQOSA-N 0 0 470.429 3.832 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCC[C@@H]3c4ccccc4NC3=O)c([N+](=O)[O-])c2)C1 ZINC000023258323 556036777 /nfs/dbraw/zinc/03/67/77/556036777.db2.gz BLPGKFFGKJJVRM-CRAIPNDOSA-N 0 0 458.540 3.553 50 5 JHBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000015936401 556074066 /nfs/dbraw/zinc/07/40/66/556074066.db2.gz SFXLNNKUGPIJFS-UHFFFAOYSA-N 0 0 471.473 3.951 50 5 JHBARN COC(=O)c1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 ZINC000015974287 556097540 /nfs/dbraw/zinc/09/75/40/556097540.db2.gz MTHVRUPJMKAZRQ-KRWDZBQOSA-N 0 0 468.857 3.554 50 5 aggregator JHBARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000024445385 556131140 /nfs/dbraw/zinc/13/11/40/556131140.db2.gz FUWHCIHLXDNNKX-DEOSSOPVSA-N 0 0 495.557 3.968 50 5 JHBARN O=C(C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N(Cc1ccc(F)cc1)C1CC1 ZINC000012926153 556144336 /nfs/dbraw/zinc/14/43/36/556144336.db2.gz TZNADJRBHFILTN-UHFFFAOYSA-N 0 0 495.960 3.979 50 5 JHBARN CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O)C(c1ccccc1)c1ccccc1 ZINC000024748720 556148353 /nfs/dbraw/zinc/14/83/53/556148353.db2.gz KKVNKWDIEIVRDJ-SANMLTNESA-N 0 0 472.501 3.610 50 5 JHBARN COc1ccc(-c2cc(CN(C)c3ccc(S(=O)(=O)NC(C)(C)C)cc3[N+](=O)[O-])on2)cc1 ZINC000024832424 556158354 /nfs/dbraw/zinc/15/83/54/556158354.db2.gz GKZBGRXCTBFPTC-UHFFFAOYSA-N 0 0 474.539 3.972 50 5 JHBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016976980 556194203 /nfs/dbraw/zinc/19/42/03/556194203.db2.gz VXXABXQDLFBPDK-UHFFFAOYSA-N 0 0 453.432 3.734 50 5 JHBARN CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000013010084 556201853 /nfs/dbraw/zinc/20/18/53/556201853.db2.gz AXFDODYNXLCXNG-UHFFFAOYSA-N 0 0 469.498 3.534 50 5 JHBARN Cc1cc(C)cc(C(=O)N2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)c1 ZINC000025224041 556205775 /nfs/dbraw/zinc/20/57/75/556205775.db2.gz BIZUVXXBWUDXRP-UHFFFAOYSA-N 0 0 453.542 3.756 50 5 JHBARN O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000017189985 556235919 /nfs/dbraw/zinc/23/59/19/556235919.db2.gz OVCKVZRYXLCJIH-UHFFFAOYSA-N 0 0 454.533 3.579 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017783698 556266489 /nfs/dbraw/zinc/26/64/89/556266489.db2.gz GOQVYQHWNBCKBV-SMIHKQSGSA-N 0 0 489.484 3.659 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017917250 556271423 /nfs/dbraw/zinc/27/14/23/556271423.db2.gz URRNKCCGLYISGN-ZLNRFVROSA-N 0 0 493.447 3.802 50 5 JHBARN COc1nc(C2C(C)=NC(=O)N(C)[C@H]2c2ccccc2C(F)(F)F)nc(OC)c1[N+](=O)[O-] ZINC000027026611 556272748 /nfs/dbraw/zinc/27/27/48/556272748.db2.gz HDQOSFXXERCHKU-ZDUSSCGKSA-N 0 0 453.377 3.548 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000017971334 556273834 /nfs/dbraw/zinc/27/38/34/556273834.db2.gz CEFWHDCPWNQIKV-ZRBLBEILSA-N 0 0 475.457 3.663 50 5 JHBARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000018084545 556285605 /nfs/dbraw/zinc/28/56/05/556285605.db2.gz SSIXPDPBJDHGKF-ULBZPVTCSA-N 0 0 454.438 3.917 50 5 JHBARN CCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000027522965 556287349 /nfs/dbraw/zinc/28/73/49/556287349.db2.gz DHSZVDNNSZRBPK-DHIUTWEWSA-N 0 0 487.468 3.755 50 5 JHBARN O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CCN(CCO)CC3)nn12 ZINC000019800566 556377793 /nfs/dbraw/zinc/37/77/93/556377793.db2.gz WMPUYXNQNCPCMA-UHFFFAOYSA-N 0 0 492.004 3.892 50 5 JHBARN Cc1c(-n2c(/C=C\c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000032694019 556471811 /nfs/dbraw/zinc/47/18/11/556471811.db2.gz VHUWROFFTQZDON-OWBHPGMISA-N 0 0 469.457 3.855 50 5 JHBARN CCOc1cccc2cc([C@H](C)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])oc21 ZINC000032743576 556481826 /nfs/dbraw/zinc/48/18/26/556481826.db2.gz RFLRCZJVWRCGHW-HNNXBMFYSA-N 0 0 475.523 3.934 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCc1cccc(NC(=O)C2CC2)c1 ZINC000032857895 556513185 /nfs/dbraw/zinc/51/31/85/556513185.db2.gz OGIHJFHZBZMRLO-HXUWFJFHSA-N 0 0 472.929 3.668 50 5 JHBARN O=C(COC(=O)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)Nc1cc([N+](=O)[O-])ccc1F ZINC000032933362 556549214 /nfs/dbraw/zinc/54/92/14/556549214.db2.gz HDRPXIMXAUAJQY-OAHLLOKOSA-N 0 0 490.797 3.952 50 5 JHBARN Cc1ccc(-c2noc(CCCN3CCN(C(=O)Nc4cccc([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000032937709 556552800 /nfs/dbraw/zinc/55/28/00/556552800.db2.gz ICXGDPZDUDAKCS-UHFFFAOYSA-N 0 0 450.499 3.736 50 5 JHBARN CC(C)Cn1c(-c2cc([N+](=O)[O-])ccc2Cl)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000008684967 562952299 /nfs/dbraw/zinc/95/22/99/562952299.db2.gz RPJWRECVJHBARY-UHFFFAOYSA-N 0 0 453.886 3.819 50 5 JHBARN Cc1cc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)ccc1[N+](=O)[O-] ZINC000008690512 562953842 /nfs/dbraw/zinc/95/38/42/562953842.db2.gz DWXREDBGXILZDT-UHFFFAOYSA-N 0 0 459.543 3.670 50 5 JHBARN CCCn1c(C)cc(C(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c1C ZINC000008692310 562954290 /nfs/dbraw/zinc/95/42/90/562954290.db2.gz OMKFMQYQKWDCSC-UHFFFAOYSA-N 0 0 451.545 3.715 50 5 JHBARN Cc1ccccc1OCCNC(=O)c1cc(C(=O)NCCOc2ccccc2C)cc([N+](=O)[O-])c1 ZINC000008721670 569598716 /nfs/dbraw/zinc/59/87/16/569598716.db2.gz IUWLUVFICLIMEA-UHFFFAOYSA-N 0 0 477.517 3.829 50 5 JHBARN Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(-n3nncc3C(F)(F)F)cc2)cc1[N+](=O)[O-] ZINC000062595223 569612670 /nfs/dbraw/zinc/61/26/70/569612670.db2.gz LHDULEXGPNRHIB-UHFFFAOYSA-N 0 0 461.809 3.957 50 5 JHBARN COc1cc([C@H]2OC(c3ccncc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819751 569636026 /nfs/dbraw/zinc/63/60/26/569636026.db2.gz DGNSGFXSUOZOAT-JOCHJYFZSA-N 0 0 479.405 3.938 50 5 JHBARN COc1cccc(NC(=O)Nc2ccc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1 ZINC000034682065 569643732 /nfs/dbraw/zinc/64/37/32/569643732.db2.gz RNUIHQUHADOXQB-UHFFFAOYSA-N 0 0 462.510 3.965 50 5 JHBARN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034706510 569649548 /nfs/dbraw/zinc/64/95/48/569649548.db2.gz MENMIJAKFLBTED-MRXNPFEDSA-N 0 0 483.488 3.797 50 5 JHBARN COc1ccccc1Oc1nc(N2CCOCC2)nc2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000034755597 569655873 /nfs/dbraw/zinc/65/58/73/569655873.db2.gz QJCWBEGVMOWQNK-UHFFFAOYSA-N 0 0 477.521 3.581 50 5 JHBARN COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000035806634 569711504 /nfs/dbraw/zinc/71/15/04/569711504.db2.gz NHSCEESKOCBFBW-UHFFFAOYSA-N 0 0 459.418 3.832 50 5 JHBARN COC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)c(C)n1C ZINC000035868350 569717959 /nfs/dbraw/zinc/71/79/59/569717959.db2.gz MRGHOCCPDSWXFZ-INIZCTEOSA-N 0 0 467.478 3.844 50 5 JHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)cc1 ZINC000035870958 569718539 /nfs/dbraw/zinc/71/85/39/569718539.db2.gz JJCIPGCSKWRMLI-AHKZPQOWSA-N 0 0 486.572 3.830 50 5 JHBARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)ccc2C)cc1 ZINC000089651327 569719450 /nfs/dbraw/zinc/71/94/50/569719450.db2.gz DTCHMSGMGSGUSP-UHFFFAOYSA-N 0 0 471.491 3.974 50 5 JHBARN COc1ccccc1C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000035887921 569721158 /nfs/dbraw/zinc/72/11/58/569721158.db2.gz KPUZGIUYHRIRBX-UHFFFAOYSA-N 0 0 461.522 3.563 50 5 JHBARN COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)cc1 ZINC000035893102 569722723 /nfs/dbraw/zinc/72/27/23/569722723.db2.gz CMGTUWJPBYDKEI-UHFFFAOYSA-N 0 0 477.546 3.938 50 5 JHBARN COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C(C)C ZINC000035946561 569733776 /nfs/dbraw/zinc/73/37/76/569733776.db2.gz BSKVIOZNNWUPRM-QFIPXVFZSA-N 0 0 470.501 3.543 50 5 JHBARN Cc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCCC[C@@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250280 569758151 /nfs/dbraw/zinc/75/81/51/569758151.db2.gz FKDUTDXCPGBHAI-CVDCTZTESA-N 0 0 456.587 3.621 50 5 JHBARN COc1cccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000036311721 569759599 /nfs/dbraw/zinc/75/95/99/569759599.db2.gz ZBHFPZJUIGMKTN-HSZRJFAPSA-N 0 0 466.538 3.559 50 5 JHBARN CC[C@@H](C)n1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100642497 569766080 /nfs/dbraw/zinc/76/60/80/569766080.db2.gz XAHORZQUVJTGCU-CQSZACIVSA-N 0 0 456.955 3.894 50 5 JHBARN C[C@H](NC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccccc2)c1=N)c1ccccc1 ZINC000100662619 569766249 /nfs/dbraw/zinc/76/62/49/569766249.db2.gz FTCZOBKWKSITQL-IBGZPJMESA-N 0 0 463.541 3.862 50 5 JHBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc([N+](=O)[O-])ccc4n3C)cc2)C1 ZINC000100815430 569770671 /nfs/dbraw/zinc/77/06/71/569770671.db2.gz IBSFJJYHXVTZCF-FJKVCDNZSA-N 0 0 488.591 3.556 50 5 JHBARN Cc1ccc2oc3cc(NCCN4CCN(C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 ZINC000100917859 569775623 /nfs/dbraw/zinc/77/56/23/569775623.db2.gz GLAGUUIRGMFGAX-UHFFFAOYSA-N 0 0 468.557 3.909 50 5 JHBARN COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c1 ZINC000101075491 569781504 /nfs/dbraw/zinc/78/15/04/569781504.db2.gz OHQNDLZFMYZILX-ZRBLBEILSA-N 0 0 475.457 3.663 50 5 JHBARN C[C@H]1CN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356410 569783319 /nfs/dbraw/zinc/78/33/19/569783319.db2.gz DEPJFZXZDPZHNH-AWEZNQCLSA-N 0 0 455.421 3.806 50 5 JHBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1Cc1ccccc1Cl)c2=O ZINC000101158024 569784922 /nfs/dbraw/zinc/78/49/22/569784922.db2.gz KSTSQLVIMKYBCR-UHFFFAOYSA-N 0 0 490.972 3.972 50 5 JHBARN CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(C(F)(F)F)cc1 ZINC000101177182 569786179 /nfs/dbraw/zinc/78/61/79/569786179.db2.gz RDVAHAKPOQOSOK-MWAVMZGNSA-N 0 0 498.461 3.996 50 5 JHBARN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000101639291 569802298 /nfs/dbraw/zinc/80/22/98/569802298.db2.gz ZVWBNKPIVHYVRJ-TYCQWZJGSA-N 0 0 493.520 3.755 50 5 JHBARN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c4cccnc34)CC2)c1 ZINC000040105415 569816116 /nfs/dbraw/zinc/81/61/16/569816116.db2.gz ZERBYEISOQEJHO-UHFFFAOYSA-N 0 0 491.569 3.552 50 5 JHBARN COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 ZINC000102734112 569818432 /nfs/dbraw/zinc/81/84/32/569818432.db2.gz OHQNDLZFMYZILX-YTFSRNRJSA-N 0 0 475.457 3.663 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102748662 569820387 /nfs/dbraw/zinc/82/03/87/569820387.db2.gz CEFWHDCPWNQIKV-DNVJHFABSA-N 0 0 475.457 3.663 50 5 JHBARN CCCCC1CCC(C(=O)/N=c2/c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C)CC1 ZINC000103627615 569836768 /nfs/dbraw/zinc/83/67/68/569836768.db2.gz XUIICQSQONDDNR-NFFVHWSESA-N 0 0 464.566 3.787 50 5 JHBARN COc1ccccc1N1CCN(c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000104798357 569846422 /nfs/dbraw/zinc/84/64/22/569846422.db2.gz OOXWIPYWTBLPBF-RLLQIKCJSA-N 0 0 478.549 3.856 50 5 JHBARN O=C(NCc1ccco1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3F)C[C@H]12 ZINC000104919942 569847209 /nfs/dbraw/zinc/84/72/09/569847209.db2.gz GLZABQPBLQRYAI-AUSIDOKSSA-N 0 0 450.470 3.511 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCC[C@H]3c4ccccc4NC3=O)c([N+](=O)[O-])c2)C1 ZINC000108935410 569859953 /nfs/dbraw/zinc/85/99/53/569859953.db2.gz BLPGKFFGKJJVRM-QAPCUYQASA-N 0 0 458.540 3.553 50 5 JHBARN CCOC(=O)C1C(Nc2ccccc2)=C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000239287469 570050125 /nfs/dbraw/zinc/05/01/25/570050125.db2.gz CWBFOZNZYALHJC-HOKHCIIBSA-N 0 0 468.506 3.942 50 5 JHBARN CC[C@H](C)N1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000245256523 570060397 /nfs/dbraw/zinc/06/03/97/570060397.db2.gz QLOIBOOOXUQHLZ-RMSGMNIRSA-N 0 0 459.502 3.852 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000247358839 570067995 /nfs/dbraw/zinc/06/79/95/570067995.db2.gz YVABIXBWEIIYHN-XQUALCHDSA-N 0 0 498.470 3.762 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)CC1 ZINC000247999470 570072498 /nfs/dbraw/zinc/07/24/98/570072498.db2.gz 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CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000028294129 556329779 /nfs/dbraw/zinc/32/97/79/556329779.db2.gz OKOKHGSMRURRIV-LLVKDONJSA-N 0 0 487.753 3.537 50 5 JHBARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000028924126 556344177 /nfs/dbraw/zinc/34/41/77/556344177.db2.gz QNQFIAQAIQVUHU-OAQYLSRUSA-N 0 0 454.870 3.845 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029747388 556356174 /nfs/dbraw/zinc/35/61/74/556356174.db2.gz WXZHCXCEWPJJHN-UHFFFAOYSA-N 0 0 496.348 3.824 50 5 JHBARN CCOc1ccc(CN2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1 ZINC000032888504 556523304 /nfs/dbraw/zinc/52/33/04/556523304.db2.gz HHOJGTNQESCROU-UHFFFAOYSA-N 0 0 455.558 3.898 50 5 JHBARN Cc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000032892804 556524080 /nfs/dbraw/zinc/52/40/80/556524080.db2.gz RMBSYIGATIAIJC-MRXNPFEDSA-N 0 0 484.944 3.751 50 5 JHBARN 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Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1[N+](=O)[O-] ZINC000008746921 554649956 /nfs/dbraw/zinc/64/99/56/554649956.db2.gz FJRNQSBSQOGYQE-LJQANCHMSA-N 0 0 468.853 3.958 50 5 JHBARN NS(=O)(=O)c1ccc(NCc2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 ZINC000008747579 554650591 /nfs/dbraw/zinc/65/05/91/554650591.db2.gz GZJMGJRGRUOQNW-UHFFFAOYSA-N 0 0 452.286 3.877 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCC1 ZINC000008781220 554678199 /nfs/dbraw/zinc/67/81/99/554678199.db2.gz OYJBRADWJCAGMI-UHFFFAOYSA-N 0 0 464.975 3.749 50 5 JHBARN Cc1c(O[C@@H](C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc2c3ccccc3c(=O)oc12 ZINC000008876950 554772249 /nfs/dbraw/zinc/77/22/49/554772249.db2.gz GXTFVQZVTBUXLF-OTWHNJEPSA-N 0 0 470.525 3.830 50 5 biogenic JHBARN Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3F)C2=O)cc1C ZINC000008894247 554783238 /nfs/dbraw/zinc/78/32/38/554783238.db2.gz DAQNBICUOJSTJE-RUZDIDTESA-N 0 0 476.464 3.785 50 5 JHBARN O=C(CCCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000008922163 554819098 /nfs/dbraw/zinc/81/90/98/554819098.db2.gz AYMNFYUJHOENBX-UHFFFAOYSA-N 0 0 480.429 3.942 50 5 JHBARN Cc1ccccc1OCCNc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000009044799 554870049 /nfs/dbraw/zinc/87/00/49/554870049.db2.gz VGHKKLFUOKCVCQ-UHFFFAOYSA-N 0 0 496.589 3.905 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000009087595 554889506 /nfs/dbraw/zinc/88/95/06/554889506.db2.gz JODXSVQUIIKLOV-YCAMKHIRSA-N 0 0 480.480 3.623 50 5 JHBARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009090843 554891768 /nfs/dbraw/zinc/89/17/68/554891768.db2.gz NACPGCXNTZCWCO-UHFFFAOYSA-N 0 0 458.540 3.622 50 5 JHBARN O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)s1 ZINC000009109099 554897540 /nfs/dbraw/zinc/89/75/40/554897540.db2.gz RTPSJXULEPWQAM-RMKNXTFCSA-N 0 0 459.484 3.968 50 5 JHBARN COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c(C)cc1[N+](=O)[O-] ZINC000009125940 554918838 /nfs/dbraw/zinc/91/88/38/554918838.db2.gz YZXKASOCWNAKBB-DEOSSOPVSA-N 0 0 468.510 3.615 50 5 JHBARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])cnc1C ZINC000009244424 555019400 /nfs/dbraw/zinc/01/94/00/555019400.db2.gz FWWBUUBOAIURLL-UHFFFAOYSA-N 0 0 469.475 3.999 50 5 JHBARN CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C ZINC000009328792 555099590 /nfs/dbraw/zinc/09/95/90/555099590.db2.gz XZMWAXIUQVXZSB-IBGZPJMESA-N 0 0 469.523 3.871 50 5 JHBARN O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000009363548 555124341 /nfs/dbraw/zinc/12/43/41/555124341.db2.gz YERCFHPVPYWICM-IBGZPJMESA-N 0 0 489.370 3.911 50 5 JHBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O ZINC000009397858 555160326 /nfs/dbraw/zinc/16/03/26/555160326.db2.gz SIMVTORJCKVTDG-RUZDIDTESA-N 0 0 474.473 3.580 50 5 JHBARN COc1ccccc1-n1c(=O)c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1)CCS2 ZINC000009415817 555183241 /nfs/dbraw/zinc/18/32/41/555183241.db2.gz YFMBBRPFGILANW-UHFFFAOYSA-N 0 0 470.532 3.528 50 5 JHBARN COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009447248 555220228 /nfs/dbraw/zinc/22/02/28/555220228.db2.gz RPCVSAKRKLJIOA-UHFFFAOYSA-N 0 0 495.513 3.849 50 5 JHBARN Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)ccc12 ZINC000009493384 555275193 /nfs/dbraw/zinc/27/51/93/555275193.db2.gz CXKHCVNWBMPULB-UHFFFAOYSA-N 0 0 491.422 3.756 50 5 JHBARN O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccccc1[N+](=O)[O-] ZINC000009539489 555331019 /nfs/dbraw/zinc/33/10/19/555331019.db2.gz UQPUIFIDRJUVNN-UHFFFAOYSA-N 0 0 490.545 3.899 50 5 JHBARN COc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000009662203 555367573 /nfs/dbraw/zinc/36/75/73/555367573.db2.gz NUSGDBLCTBDWRL-UHFFFAOYSA-N 0 0 480.433 3.919 50 5 JHBARN CNc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000009581184 555387668 /nfs/dbraw/zinc/38/76/68/555387668.db2.gz ILGRHCVTNDRJEK-UHFFFAOYSA-N 0 0 454.508 3.563 50 5 JHBARN COc1cccc(-c2csc(N3C[C@@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1 ZINC000009581270 555388021 /nfs/dbraw/zinc/38/80/21/555388021.db2.gz GNWIPBDZSVHYQF-INIZCTEOSA-N 0 0 453.476 3.823 50 5 JHBARN COc1cc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)ccc1OC(F)F ZINC000009587846 555399936 /nfs/dbraw/zinc/39/99/36/555399936.db2.gz GAPBWBSLDWWFSQ-UHFFFAOYSA-N 0 0 471.482 3.626 50 5 JHBARN CC(C)[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000009699000 555425791 /nfs/dbraw/zinc/42/57/91/555425791.db2.gz HDMZEVIOACWNAE-IBGZPJMESA-N 0 0 471.514 3.965 50 5 JHBARN O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009612550 555445857 /nfs/dbraw/zinc/44/58/57/555445857.db2.gz RSSIMGMMSVZPTH-UHFFFAOYSA-N 0 0 492.513 3.753 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1nnc(-c2ccccc2)o1 ZINC000009717062 555450952 /nfs/dbraw/zinc/45/09/52/555450952.db2.gz SYVGIQRVYQRLJA-UHFFFAOYSA-N 0 0 465.466 3.821 50 5 JHBARN O=C(c1ccncc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013591794 555526440 /nfs/dbraw/zinc/52/64/40/555526440.db2.gz UAADHONVUAJZAA-TUGCOKMYSA-N 0 0 454.486 3.898 50 5 JHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 ZINC000019889994 555529202 /nfs/dbraw/zinc/52/92/02/555529202.db2.gz ANLKJLAPPDIXQI-UHFFFAOYSA-N 0 0 453.520 3.894 50 5 JHBARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=N1 ZINC000019893515 555531584 /nfs/dbraw/zinc/53/15/84/555531584.db2.gz LIZTUODFJAXCFE-FVIVVMBBSA-N 0 0 496.548 3.782 50 5 JHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN21 ZINC000013607371 555531607 /nfs/dbraw/zinc/53/16/07/555531607.db2.gz IAXLBQNFSIAZQD-PSELDJGJSA-N 0 0 484.512 3.907 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)c([N+](=O)[O-])c1 ZINC000013839471 555631229 /nfs/dbraw/zinc/63/12/29/555631229.db2.gz YYWYNHSOYQUZRU-UHFFFAOYSA-N 0 0 459.509 3.746 50 5 JHBARN CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000020214397 555709290 /nfs/dbraw/zinc/70/92/90/555709290.db2.gz RTQXCAZUPBGJFZ-UHFFFAOYSA-N 0 0 470.342 3.683 50 5 JHBARN Cc1nn(CCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)[nH]2)c(C)c1[N+](=O)[O-] ZINC000020294281 555762947 /nfs/dbraw/zinc/76/29/47/555762947.db2.gz APRWTLLTNJJNID-UHFFFAOYSA-N 0 0 470.342 3.807 50 5 JHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000011246995 555769454 /nfs/dbraw/zinc/76/94/54/555769454.db2.gz DIIJUIKWKAZHQF-UHFFFAOYSA-N 0 0 461.543 3.578 50 5 JHBARN COCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000020576031 555830825 /nfs/dbraw/zinc/83/08/25/555830825.db2.gz QHSWWSDPOCSFJT-UHFFFAOYSA-N 0 0 487.557 3.661 50 5 JHBARN Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000011867389 555844248 /nfs/dbraw/zinc/84/42/48/555844248.db2.gz JUHOVBSIOJWTCB-UHFFFAOYSA-N 0 0 451.500 3.837 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000022024841 555863775 /nfs/dbraw/zinc/86/37/75/555863775.db2.gz AZBPJZSCRTUYSG-SFHVURJKSA-N 0 0 477.436 3.513 50 5 JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCCCCC4)CC3)c([N+](=O)[O-])c2)C1 ZINC000015117885 555878613 /nfs/dbraw/zinc/87/86/13/555878613.db2.gz KLYYHIJQUZZMKY-IBGZPJMESA-N 0 0 492.642 3.634 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC000022140899 555881019 /nfs/dbraw/zinc/88/10/19/555881019.db2.gz NDLNTFRRCKXQDR-UHFFFAOYSA-N 0 0 489.597 3.775 50 5 JHBARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)CC2)cc1 ZINC000015544353 555914458 /nfs/dbraw/zinc/91/44/58/555914458.db2.gz XXSFKZBIEMLIIR-UHFFFAOYSA-N 0 0 489.937 3.963 50 5 JHBARN COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC ZINC000012361709 555958025 /nfs/dbraw/zinc/95/80/25/555958025.db2.gz IGBYVZNZFXXXER-JOCHJYFZSA-N 0 0 457.508 3.516 50 5 JHBARN COc1ccc2nc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000022997634 555997365 /nfs/dbraw/zinc/99/73/65/555997365.db2.gz OHTSYQDCJPHFOE-BJMVGYQFSA-N 0 0 482.562 3.982 50 5 JHBARN Cn1c(-c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000012531888 556002038 /nfs/dbraw/zinc/00/20/38/556002038.db2.gz RRAGYZVHLTXAAF-UHFFFAOYSA-N 0 0 477.864 3.960 50 5 JHBARN COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 ZINC000015799238 556007381 /nfs/dbraw/zinc/00/73/81/556007381.db2.gz GSLPLFUHDJTFFC-UHFFFAOYSA-N 0 0 499.501 3.581 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000023105441 556008534 /nfs/dbraw/zinc/00/85/34/556008534.db2.gz VIYZJYOQYCYWMY-UHFFFAOYSA-N 0 0 458.518 3.776 50 5 JHBARN Cn1ccnc1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1F ZINC000012558635 556048623 /nfs/dbraw/zinc/04/86/23/556048623.db2.gz RJMIDENMZAJPER-LJQANCHMSA-N 0 0 461.519 3.746 50 5 JHBARN Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012559626 556050314 /nfs/dbraw/zinc/05/03/14/556050314.db2.gz BOVOFEHLJIEVCT-INIZCTEOSA-N 0 0 458.393 3.962 50 5 JHBARN CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000023502238 556076063 /nfs/dbraw/zinc/07/60/63/556076063.db2.gz QCGCQBDCVITFOJ-QGZVFWFLSA-N 0 0 455.511 3.943 50 5 JHBARN Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c([N+](=O)[O-])cc1C ZINC000015978400 556098488 /nfs/dbraw/zinc/09/84/88/556098488.db2.gz JQAUUJSZVRRMPB-UHFFFAOYSA-N 0 0 473.441 3.808 50 5 JHBARN COc1ccc(CN2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000016042363 556121892 /nfs/dbraw/zinc/12/18/92/556121892.db2.gz IOFZUMYZTXNVLA-SQHAQQRYSA-N 0 0 496.523 3.970 50 5 JHBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000016044555 556124575 /nfs/dbraw/zinc/12/45/75/556124575.db2.gz BQVLJKFIKVARRO-UHFFFAOYSA-N 0 0 485.537 3.618 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 ZINC000012930366 556147323 /nfs/dbraw/zinc/14/73/23/556147323.db2.gz LAYAEZPNFPRLOL-UHFFFAOYSA-N 0 0 489.937 3.963 50 5 JHBARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000024748705 556148371 /nfs/dbraw/zinc/14/83/71/556148371.db2.gz KNJSVROQRCESSB-UHFFFAOYSA-N 0 0 460.446 3.856 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CC1 ZINC000012977544 556170362 /nfs/dbraw/zinc/17/03/62/556170362.db2.gz CTAYBXUOYBRFFR-DFQSSKMNSA-N 0 0 463.600 3.779 50 5 JHBARN CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000027018521 556269602 /nfs/dbraw/zinc/26/96/02/556269602.db2.gz IKXJWVYERIOJAK-NRFANRHFSA-N 0 0 474.473 3.990 50 5 JHBARN CCn1cnc2c1nc(N1CCN(CC(=O)c3ccccc3)CC1)nc2Nc1cccc([N+](=O)[O-])c1 ZINC000028629296 556337801 /nfs/dbraw/zinc/33/78/01/556337801.db2.gz SBGYGPXZDNZTNS-UHFFFAOYSA-N 0 0 486.536 3.503 50 5 JHBARN O=C(CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)Nc1cccc(N2CCCC2=O)c1 ZINC000028961829 556344991 /nfs/dbraw/zinc/34/49/91/556344991.db2.gz JMNWQIBGQHVWNB-UHFFFAOYSA-N 0 0 491.470 3.501 50 5 JHBARN O=[N+]([O-])c1ccc(-c2ncn(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)cc1 ZINC000031653118 556401309 /nfs/dbraw/zinc/40/13/09/556401309.db2.gz JOPBXTZULWQQNE-UHFFFAOYSA-N 0 0 467.839 3.700 50 5 JHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3nc4ccccn4c3[N+](=O)[O-])cc2)cc1 ZINC000032808513 556498045 /nfs/dbraw/zinc/49/80/45/556498045.db2.gz XZRFKSVIOIESIF-UHFFFAOYSA-N 0 0 454.464 3.869 50 5 JHBARN Cc1ccc(-c2noc([C@H](C)OC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1F ZINC000032901418 556528779 /nfs/dbraw/zinc/52/87/79/556528779.db2.gz HGVFVEYYXVGKRC-AWEZNQCLSA-N 0 0 456.430 3.847 50 5 JHBARN CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2cccc([N+](=O)[O-])c2)CC3)CC1 ZINC000034755503 569655852 /nfs/dbraw/zinc/65/58/52/569655852.db2.gz SJJGOLQISCOEGR-UHFFFAOYSA-N 0 0 478.528 3.626 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000035165740 569677033 /nfs/dbraw/zinc/67/70/33/569677033.db2.gz SDLRNEKMDVIMAG-KWNHSTDBSA-N 0 0 454.486 3.898 50 5 JHBARN Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2cccc([N+](=O)[O-])c2)n(C)c(=O)n(C)c3=O)c1 ZINC000035178764 569677445 /nfs/dbraw/zinc/67/74/45/569677445.db2.gz WDMZFUZZPABGAV-HSZRJFAPSA-N 0 0 474.517 3.777 50 5 JHBARN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1C ZINC000069454788 569692951 /nfs/dbraw/zinc/69/29/51/569692951.db2.gz DNPOVDAHYFVCRF-UHFFFAOYSA-N 0 0 466.947 3.794 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 ZINC000035852041 569716774 /nfs/dbraw/zinc/71/67/74/569716774.db2.gz ATMIMTQWQRBXKU-APDHKMKFSA-N 0 0 472.526 3.809 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COc1ccc2c3ccc(OC(=O)[C@H](C)NS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002092718 554036203 /nfs/dbraw/zinc/03/62/03/554036203.db2.gz BRYLPBDMTRHMQC-INIZCTEOSA-N 0 0 481.526 3.844 50 5 biogenic JHBARN O=[N+]([O-])c1ccc(CSC2=NCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000002711546 554297356 /nfs/dbraw/zinc/29/73/56/554297356.db2.gz KULUSNZQJYTNQT-UHFFFAOYSA-N 0 0 456.343 3.651 50 5 JHBARN C[C@@H]1CN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H](C)CN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000008432795 554586501 /nfs/dbraw/zinc/58/65/01/554586501.db2.gz NZPXTGXZYJGVNK-SBOPJIEZSA-N 0 0 464.478 3.677 50 5 JHBARN CC(C)OCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008768101 554668701 /nfs/dbraw/zinc/66/87/01/554668701.db2.gz IXEHLVFPWLHLSR-RDGATRHJSA-N 0 0 476.533 3.576 50 5 JHBARN O=c1cc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2c(ccc3ccccc32)o1 ZINC000008779947 554677235 /nfs/dbraw/zinc/67/72/35/554677235.db2.gz DAGQYDGBIYRXEM-UHFFFAOYSA-N 0 0 468.556 3.654 50 5 JHBARN Cc1cccc(OCC(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1C ZINC000008814634 554696772 /nfs/dbraw/zinc/69/67/72/554696772.db2.gz ZHCSFJOLZRERLR-UHFFFAOYSA-N 0 0 496.511 3.833 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 ZINC000008829875 554719927 /nfs/dbraw/zinc/71/99/27/554719927.db2.gz FWZGDTZLSYQNKA-UHFFFAOYSA-N 0 0 455.492 3.822 50 5 JHBARN C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@@H]2C1 ZINC000008843240 554740558 /nfs/dbraw/zinc/74/05/58/554740558.db2.gz SNQNQZOEFKLICC-JSNMRZPZSA-N 0 0 450.447 3.560 50 5 JHBARN Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000008868289 554762009 /nfs/dbraw/zinc/76/20/09/554762009.db2.gz ZWWNXXOKAHKSHV-UHFFFAOYSA-N 0 0 452.330 3.976 50 5 JHBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000008882798 554777586 /nfs/dbraw/zinc/77/75/86/554777586.db2.gz YTLCOMAYWGCJDZ-HSZRJFAPSA-N 0 0 484.468 3.577 50 5 JHBARN 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CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccccc1 ZINC000009222357 554991125 /nfs/dbraw/zinc/99/11/25/554991125.db2.gz FTFNDIGHHPHRBE-WEMUOSSPSA-N 0 0 458.518 3.757 50 5 JHBARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nc2ccccc2c2ccccc12 ZINC000009222698 554992064 /nfs/dbraw/zinc/99/20/64/554992064.db2.gz JGELGPCLLVKPTM-UHFFFAOYSA-N 0 0 492.553 3.775 50 5 JHBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccs1 ZINC000009281738 555051106 /nfs/dbraw/zinc/05/11/06/555051106.db2.gz BYRMWVLSXUMEGR-YYADALCUSA-N 0 0 464.547 3.737 50 5 JHBARN Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3N3CCCC3)c2C)no1 ZINC000009283633 555055129 /nfs/dbraw/zinc/05/51/29/555055129.db2.gz CLIXFHSZVHZEOF-UHFFFAOYSA-N 0 0 452.467 3.939 50 5 JHBARN Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009328513 555099113 /nfs/dbraw/zinc/09/91/13/555099113.db2.gz KWWGEPOBLRDYGW-UHFFFAOYSA-N 0 0 453.524 3.912 50 5 JHBARN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1 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/nfs/dbraw/zinc/29/94/77/555299477.db2.gz CBIYRNNFNCUSCO-UHFFFAOYSA-N 0 0 461.540 3.960 50 5 JHBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1[N+](=O)[O-] ZINC000009561684 555360158 /nfs/dbraw/zinc/36/01/58/555360158.db2.gz UDIYUMHPPVCOBL-UHFFFAOYSA-N 0 0 456.436 3.865 50 5 JHBARN COc1cc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)c(C)cc1[N+](=O)[O-] ZINC000009662276 555367826 /nfs/dbraw/zinc/36/78/26/555367826.db2.gz SNBQUZZKUNTKLZ-AWEZNQCLSA-N 0 0 488.545 3.985 50 5 JHBARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1 ZINC000009715135 555446581 /nfs/dbraw/zinc/44/65/81/555446581.db2.gz JIIWDGBHTHNMRQ-UHFFFAOYSA-N 0 0 465.553 3.509 50 5 JHBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000013511172 555482940 /nfs/dbraw/zinc/48/29/40/555482940.db2.gz WFAKJLUYOGNQNN-ZFFYZDHPSA-N 0 0 479.492 3.989 50 5 JHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019912774 555538862 /nfs/dbraw/zinc/53/88/62/555538862.db2.gz NUGKFYLVGTUTAT-RQLGBQGVSA-N 0 0 491.569 3.830 50 5 JHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 ZINC000009971724 555570255 /nfs/dbraw/zinc/57/02/55/555570255.db2.gz HWVHEBHEKBTUQY-UHFFFAOYSA-N 0 0 462.572 3.572 50 5 JHBARN CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(C)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 ZINC000020028146 555603476 /nfs/dbraw/zinc/60/34/76/555603476.db2.gz QATQVDVNTJEYJQ-UHFFFAOYSA-N 0 0 451.439 3.868 50 5 JHBARN O=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@H]3CCCC[C@]32N2CCOCC2)cc1 ZINC000020028287 555603840 /nfs/dbraw/zinc/60/38/40/555603840.db2.gz CTTQAZGSWYRPNV-XUZZJYLKSA-N 0 0 480.956 3.964 50 5 JHBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000010037786 555604024 /nfs/dbraw/zinc/60/40/24/555604024.db2.gz KPRGPPCJWKCERK-QFIPXVFZSA-N 0 0 461.540 3.960 50 5 JHBARN O=C(CSc1nc(=O)n(Cc2cccs2)c2c1CCCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000010186756 555640346 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0 0 564.510 3.552 50 5 JHBARN CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000239433344 570052173 /nfs/dbraw/zinc/05/21/73/570052173.db2.gz XNXJKHGEFJCZGR-LZLYRXPVSA-N 0 0 483.527 3.539 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000248078396 570073620 /nfs/dbraw/zinc/07/36/20/570073620.db2.gz CGCRXLSKRHHLNI-CMOCDZPBSA-N 0 0 459.502 3.908 50 5 JHBARN COc1ccc2nc3c(cc2c1)c(=O)n(C)c1c3c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 ZINC000001042200 194008044 /nfs/dbraw/zinc/00/80/44/194008044.db2.gz SQUVLVHUBWKFGY-UHFFFAOYSA-N 0 0 476.492 3.550 50 5 JHBARN Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001065811 194013939 /nfs/dbraw/zinc/01/39/39/194013939.db2.gz WSDGZQSKPHVJPT-UHFFFAOYSA-N 0 0 479.440 3.898 50 5 JHBARN O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000001078059 194019043 /nfs/dbraw/zinc/01/90/43/194019043.db2.gz RNYNPOOXQXMHPQ-UHFFFAOYSA-N 0 0 463.833 3.785 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccc(Br)cc1Cl ZINC000001130561 194038777 /nfs/dbraw/zinc/03/87/77/194038777.db2.gz HJCSTHDFUVUOET-UHFFFAOYSA-N 0 0 474.720 3.911 50 5 JHBARN COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000001149663 194050075 /nfs/dbraw/zinc/05/00/75/194050075.db2.gz WUROACKYOKNKSB-UHFFFAOYSA-N 0 0 483.502 3.524 50 5 JHBARN O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccccc1[N+](=O)[O-] ZINC000001171879 194060340 /nfs/dbraw/zinc/06/03/40/194060340.db2.gz LWLQQWGGBLCRHO-UHFFFAOYSA-N 0 0 461.668 3.980 50 5 JHBARN CCOC(=O)c1ccccc1OC(=O)CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000001796628 194141935 /nfs/dbraw/zinc/14/19/35/194141935.db2.gz FPSAKEFYBMXUJC-UHFFFAOYSA-N 0 0 493.437 3.763 50 5 JHBARN O=C1CN(Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001884256 194152179 /nfs/dbraw/zinc/15/21/79/194152179.db2.gz ZDVAZLFWZPVTQD-OZXSUGGESA-N 0 0 466.497 3.961 50 5 biogenic JHBARN CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 ZINC000001899514 194153694 /nfs/dbraw/zinc/15/36/94/194153694.db2.gz XKKKZYNACAVHLZ-UHFFFAOYSA-N 0 0 462.491 3.854 50 5 JHBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002426659 194161015 /nfs/dbraw/zinc/16/10/15/194161015.db2.gz BAZHBJTXXYCZSQ-UHFFFAOYSA-N 0 0 471.517 3.790 50 5 JHBARN CCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000002201699 194158117 /nfs/dbraw/zinc/15/81/17/194158117.db2.gz YTAXIHMZHSJCFQ-UHFFFAOYSA-N 0 0 456.955 3.723 50 5 JHBARN Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn32)n[nH]1 ZINC000002968961 194186672 /nfs/dbraw/zinc/18/66/72/194186672.db2.gz WARPGKXDJXWASP-UHFFFAOYSA-N 0 0 460.479 3.615 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 ZINC000003242812 194249123 /nfs/dbraw/zinc/24/91/23/194249123.db2.gz DRYXEDYURYXFHJ-CQSZACIVSA-N 0 0 467.434 3.941 50 5 JHBARN O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC(=O)NCc1ccco1 ZINC000003367480 194304000 /nfs/dbraw/zinc/30/40/00/194304000.db2.gz RPLRVGGUXHDBJB-UHFFFAOYSA-N 0 0 455.448 3.522 50 5 JHBARN O=C(CSCC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)Nc1ccc(Cl)cc1 ZINC000003383771 194310172 /nfs/dbraw/zinc/31/01/72/194310172.db2.gz OLIJTZROOKUNPU-UHFFFAOYSA-N 0 0 452.872 3.530 50 5 JHBARN O=C(CSc1ccccc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)N1CCCC1 ZINC000003531311 194335623 /nfs/dbraw/zinc/33/56/23/194335623.db2.gz JJFGVYADLLPMHA-UHFFFAOYSA-N 0 0 458.492 3.533 50 5 JHBARN Cc1nn(-c2cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000004003869 194368621 /nfs/dbraw/zinc/36/86/21/194368621.db2.gz PWCMHFPINJEKDO-UHFFFAOYSA-N 0 0 487.491 3.704 50 5 JHBARN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000004121822 194380121 /nfs/dbraw/zinc/38/01/21/194380121.db2.gz WOJZSSUUIHRGJT-UHFFFAOYSA-N 0 0 489.985 3.824 50 5 JHBARN O=C1c2cccc3c(Nc4ccc(Br)cc4)c([N+](=O)[O-])cc(c23)C(=O)N1CCO ZINC000008385919 194439295 /nfs/dbraw/zinc/43/92/95/194439295.db2.gz OFHKCSZHIQUHIN-UHFFFAOYSA-N 0 0 456.252 3.842 50 5 JHBARN O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009612991 194819006 /nfs/dbraw/zinc/81/90/06/194819006.db2.gz CCQUPXLMRZGKAP-UHFFFAOYSA-N 0 0 459.252 3.970 50 5 JHBARN COc1cc(Cl)c(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000009698581 194899539 /nfs/dbraw/zinc/89/95/39/194899539.db2.gz GGNIERKAQOOSGN-UHFFFAOYSA-N 0 0 467.931 3.605 50 5 JHBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)cc1 ZINC000009891888 195015396 /nfs/dbraw/zinc/01/53/96/195015396.db2.gz ALOHMONBKDFBNQ-UHFFFAOYSA-N 0 0 483.528 3.873 50 5 JHBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)n1Cc1ccco1 ZINC000009964010 195040980 /nfs/dbraw/zinc/04/09/80/195040980.db2.gz ZDGNCVFMSIFYEA-UHFFFAOYSA-N 0 0 467.478 3.531 50 5 JHBARN COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2)c1 ZINC000009962958 195039922 /nfs/dbraw/zinc/03/99/22/195039922.db2.gz SOWOWWDLNXCKFE-XMMPIXPASA-N 0 0 491.500 3.977 50 5 JHBARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1/C(Cl)=C/c1cccc([N+](=O)[O-])c1 ZINC000012604079 195048996 /nfs/dbraw/zinc/04/89/96/195048996.db2.gz FAVGTRBQNDFVAP-AQTBWJFISA-N 0 0 476.942 3.722 50 5 JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](CN3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000012644958 195073684 /nfs/dbraw/zinc/07/36/84/195073684.db2.gz PUROQCBPVVYMFW-CVDCTZTESA-N 0 0 488.610 3.501 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC(c2ccccc2)=N1 ZINC000012650946 195075960 /nfs/dbraw/zinc/07/59/60/195075960.db2.gz RJILVFCNAXBXGY-UHFFFAOYSA-N 0 0 450.495 3.769 50 5 JHBARN O=C(NCCc1cn2ccccc2n1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012665976 195081827 /nfs/dbraw/zinc/08/18/27/195081827.db2.gz NLEUCILBCJQZHU-UHFFFAOYSA-N 0 0 461.444 3.837 50 5 JHBARN Cn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020677138 195202414 /nfs/dbraw/zinc/20/24/14/195202414.db2.gz QWEGEDXYLFQTLM-UHFFFAOYSA-N 0 0 498.543 3.692 50 5 JHBARN CCOc1ccccc1N1CCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000020738652 195213982 /nfs/dbraw/zinc/21/39/82/195213982.db2.gz JBPMQLANISDFGE-WOJBJXKFSA-N 0 0 478.549 4.000 50 5 JHBARN CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccc(F)cc3)O2)cc(Br)cc1[N+](=O)[O-] ZINC000021092846 195275091 /nfs/dbraw/zinc/27/50/91/195275091.db2.gz CLIUQTUBRLCOII-GOSISDBHSA-N 0 0 466.219 3.661 50 5 JHBARN CC1CCN(c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 ZINC000058247092 195375194 /nfs/dbraw/zinc/37/51/94/195375194.db2.gz SXWKPAIJNGJXLL-JOCHJYFZSA-N 0 0 464.566 3.795 50 5 JHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCC(=O)Nc2ccc(C)cn2)c([N+](=O)[O-])c1 ZINC000062587281 195424062 /nfs/dbraw/zinc/42/40/62/195424062.db2.gz WQLDIVAPZDPWAF-UHFFFAOYSA-N 0 0 483.550 3.954 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 ZINC000106021538 195450800 /nfs/dbraw/zinc/45/08/00/195450800.db2.gz VODICKRBOLSNKG-MTQWNXOMSA-N 0 0 472.526 3.809 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2ccc3c(c2)OCO3)no1)Cc1ccco1 ZINC000096293576 130047496 /nfs/dbraw/zinc/04/74/96/130047496.db2.gz WMRHQXVOOYOWHE-UHFFFAOYSA-N 0 0 462.418 3.852 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000025620894 519798334 /nfs/dbraw/zinc/79/83/34/519798334.db2.gz KBSJOPXUDTYDPX-OAQYLSRUSA-N 0 0 486.956 3.880 50 5 JHBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000013570584 520883430 /nfs/dbraw/zinc/88/34/30/520883430.db2.gz QNPDOFCZLATMOX-MLNNCEHLSA-N 0 0 459.502 3.852 50 5 JHBARN CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1CC ZINC000013944990 521880516 /nfs/dbraw/zinc/88/05/16/521880516.db2.gz MMCVAEIHBZWWBW-UHFFFAOYSA-N 0 0 453.524 3.925 50 5 JHBARN COc1cc(Cl)c(C)cc1NC(=O)CCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002862497 522509271 /nfs/dbraw/zinc/50/92/71/522509271.db2.gz OZYJTLIGEFUKLW-UHFFFAOYSA-N 0 0 455.920 3.605 50 5 JHBARN COc1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000008632154 523399311 /nfs/dbraw/zinc/39/93/11/523399311.db2.gz LZSFOCQAAQJCDP-XYOKQWHBSA-N 0 0 460.508 3.535 50 5 JHBARN COc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c([N+](=O)[O-])c1 ZINC000017258077 524584705 /nfs/dbraw/zinc/58/47/05/524584705.db2.gz WAKWGCLELITBPG-GFCCVEGCSA-N 0 0 464.858 3.531 50 5 JHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)cc1 ZINC000089365255 525005482 /nfs/dbraw/zinc/00/54/82/525005482.db2.gz FPAPPGZFFWYJGE-UHFFFAOYSA-N 0 0 472.475 3.656 50 5 JHBARN COc1cccc(Cn2c(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc3cccnc32)c1 ZINC000047145709 526108099 /nfs/dbraw/zinc/10/80/99/526108099.db2.gz QLBHLNLFMZIXKH-UHFFFAOYSA-N 0 0 451.870 3.980 50 5 JHBARN Cc1cc(=O)c(C(=O)Nc2ccnn2Cc2cccc(Cl)c2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021600224 526132459 /nfs/dbraw/zinc/13/24/59/526132459.db2.gz PSNBDZUDHPAJMT-UHFFFAOYSA-N 0 0 464.869 3.600 50 5 JHBARN Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1noc(C)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022706029 526297088 /nfs/dbraw/zinc/29/70/88/526297088.db2.gz AFDOGHSOTCKRNT-UHFFFAOYSA-N 0 0 469.889 3.903 50 5 JHBARN O=C(O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000025856567 526436282 /nfs/dbraw/zinc/43/62/82/526436282.db2.gz OILZGKQJBUWCBG-QHCPKHFHSA-N 0 0 461.474 3.968 50 5 JHBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCN1C(=O)c2ccccc2C1=O)c1cccc(F)c1 ZINC000002027212 526629151 /nfs/dbraw/zinc/62/91/51/526629151.db2.gz VWSDFVPSJDELCX-UHFFFAOYSA-N 0 0 478.392 3.585 50 5 JHBARN O=C(c1ccc(NCc2cccs2)c([N+](=O)[O-])c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008662279 526701567 /nfs/dbraw/zinc/70/15/67/526701567.db2.gz PGYQFTKQUVHTLV-WBVHZDCISA-N 0 0 450.520 3.690 50 5 JHBARN Cc1sc2c(c1C)c(=O)n(-c1ccc3c(c1)OCO3)c(=O)n2Cc1cccc([N+](=O)[O-])c1 ZINC000020151764 526887034 /nfs/dbraw/zinc/88/70/34/526887034.db2.gz UUQPBQMOTXOUHD-UHFFFAOYSA-N 0 0 451.460 3.516 50 5 JHBARN O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013857936 526914670 /nfs/dbraw/zinc/91/46/70/526914670.db2.gz FVQDLLPHDLECLK-CALCHBBNSA-N 0 0 468.849 3.744 50 5 JHBARN O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N1CCCCC1 ZINC000002720956 527058137 /nfs/dbraw/zinc/05/81/37/527058137.db2.gz YVPUAARYTZUVCB-UHFFFAOYSA-N 0 0 463.519 3.880 50 5 JHBARN O=C(Nc1ccc(Cl)cc1)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000048300281 527178839 /nfs/dbraw/zinc/17/88/39/527178839.db2.gz SLHZGUHYNPSIPF-UHFFFAOYSA-N 0 0 473.338 3.830 50 5 JHBARN O=C(Cc1c(F)cccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002865266 527198603 /nfs/dbraw/zinc/19/86/03/527198603.db2.gz GJQKBOZPNFOGDN-UHFFFAOYSA-N 0 0 455.876 3.858 50 5 JHBARN O=[N+]([O-])c1cc(F)c(N2CCc3ccccc3C2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000016399365 527335427 /nfs/dbraw/zinc/33/54/27/527335427.db2.gz AEXDTFDOYLNWJT-UHFFFAOYSA-N 0 0 496.564 3.808 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc(Cl)c2c(c1)OCCCO2 ZINC000017661695 527338345 /nfs/dbraw/zinc/33/83/45/527338345.db2.gz IALOZRXCNVOWMV-UHFFFAOYSA-N 0 0 468.915 3.773 50 5 JHBARN O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1 ZINC000012374752 527372259 /nfs/dbraw/zinc/37/22/59/527372259.db2.gz UZJYFMNLDQLWBQ-UHFFFAOYSA-N 0 0 459.216 3.503 50 5 JHBARN COc1cc(NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)cc(OC)c1OC ZINC000000676012 553749778 /nfs/dbraw/zinc/74/97/78/553749778.db2.gz KORKNOIQLXAEAN-UHFFFAOYSA-N 0 0 450.835 3.673 50 5 JHBARN Nc1c(Br)cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br ZINC000000853071 553798855 /nfs/dbraw/zinc/79/88/55/553798855.db2.gz LEDQCZLBLGXISP-UHFFFAOYSA-N 0 0 458.062 3.742 50 5 JHBARN COc1ccc(C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001173303 553923371 /nfs/dbraw/zinc/92/33/71/553923371.db2.gz AICKRAQANNYYMM-UHFFFAOYSA-N 0 0 455.492 3.746 50 5 JHBARN COc1ccccc1Cn1c2nc3ccccc3nc2c2c1nc(C)n(C[C@H]1CCCO1)c2=O ZINC000002220770 554100713 /nfs/dbraw/zinc/10/07/13/554100713.db2.gz AEZDDQVLKDFJEC-GOSISDBHSA-N 0 0 455.518 3.839 50 5 JHBARN CC(=O)Nc1ccc(NC(=O)CSc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000002685323 554282692 /nfs/dbraw/zinc/28/26/92/554282692.db2.gz OYDJFMCBBIHLEI-UHFFFAOYSA-N 0 0 477.442 3.578 50 5 JHBARN Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c(C)c1[N+](=O)[O-] ZINC000002778594 554340841 /nfs/dbraw/zinc/34/08/41/554340841.db2.gz MFPBHJSWLLJVNJ-HNNXBMFYSA-N 0 0 486.598 3.799 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C ZINC000002836373 554370046 /nfs/dbraw/zinc/37/00/46/554370046.db2.gz SWHMASPSYWTZTI-HXUWFJFHSA-N 0 0 482.566 3.890 50 5 JHBARN COc1ccc(OC)c(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1 ZINC000002851255 554379347 /nfs/dbraw/zinc/37/93/47/554379347.db2.gz WVGMMKFOVAKLAG-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN COc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] ZINC000002858031 554384337 /nfs/dbraw/zinc/38/43/37/554384337.db2.gz SFVLQPUNYNSDDT-UHFFFAOYSA-N 0 0 485.303 3.952 50 5 JHBARN Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1[N+](=O)[O-] ZINC000002879767 554401477 /nfs/dbraw/zinc/40/14/77/554401477.db2.gz BHHQORQMDOVTLS-CYBMUJFWSA-N 0 0 488.957 3.907 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(P(=O)(OCC(F)(F)F)OCC(F)(F)F)CC2)cc1 ZINC000006444871 554539229 /nfs/dbraw/zinc/53/92/29/554539229.db2.gz HOZBTTPQUFTAOG-UHFFFAOYSA-N 0 0 451.260 3.983 50 5 JHBARN CCN(CCNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000008386382 554569460 /nfs/dbraw/zinc/56/94/60/554569460.db2.gz PXIBHFYOYTVAAT-UHFFFAOYSA-N 0 0 465.894 3.805 50 5 JHBARN COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(c2nnc(C)s2)C1=O ZINC000008738109 554639441 /nfs/dbraw/zinc/63/94/41/554639441.db2.gz DKXUSXJGJJUTTL-QGZVFWFLSA-N 0 0 450.432 3.620 50 5 JHBARN CCCCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008743240 554645933 /nfs/dbraw/zinc/64/59/33/554645933.db2.gz ZSRQHBNJOLHOFB-BVAGGSTKSA-N 0 0 490.560 3.968 50 5 JHBARN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccc([N+](=O)[O-])cc2)N(c2nnc(C)s2)C1=O ZINC000008768296 554668881 /nfs/dbraw/zinc/66/88/81/554668881.db2.gz WONIYRJWWDZCSZ-KRWDZBQOSA-N 0 0 450.432 3.620 50 5 JHBARN C[C@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000008824732 554711907 /nfs/dbraw/zinc/71/19/07/554711907.db2.gz DEGGSFXYTZIIJV-NSHDSACASA-N 0 0 463.418 3.946 50 5 JHBARN CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC)c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000008856187 554752028 /nfs/dbraw/zinc/75/20/28/554752028.db2.gz VTYUFKYWXODXRE-IBGZPJMESA-N 0 0 458.492 3.729 50 5 JHBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)c1cccc([N+](=O)[O-])c1 ZINC000008868273 554761989 /nfs/dbraw/zinc/76/19/89/554761989.db2.gz CNYMFFDBNQFGIQ-CQSZACIVSA-N 0 0 477.322 3.883 50 5 JHBARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C(C)=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000009096098 554894605 /nfs/dbraw/zinc/89/46/05/554894605.db2.gz VJSHJZIGCFPFTN-PGAZUGQPSA-N 0 0 468.465 3.743 50 5 JHBARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C(C)=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000009096100 554894634 /nfs/dbraw/zinc/89/46/34/554894634.db2.gz VJSHJZIGCFPFTN-ZOVQAKDCSA-N 0 0 468.465 3.743 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1c(Cl)cccc1C(F)(F)F ZINC000009130924 554931245 /nfs/dbraw/zinc/93/12/45/554931245.db2.gz LDFFILNDDZOOMH-UHFFFAOYSA-N 0 0 487.818 3.899 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000009314450 555089904 /nfs/dbraw/zinc/08/99/04/555089904.db2.gz KRHSHYGMOXZXEF-HXUWFJFHSA-N 0 0 488.614 3.819 50 5 JHBARN CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 ZINC000009315792 555091138 /nfs/dbraw/zinc/09/11/38/555091138.db2.gz PWNQDYGZVBINQF-UHFFFAOYSA-N 0 0 461.522 3.963 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000009328081 555098742 /nfs/dbraw/zinc/09/87/42/555098742.db2.gz XFSMUOFBZSDDGX-HXUWFJFHSA-N 0 0 497.533 3.554 50 5 JHBARN CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009328715 555099323 /nfs/dbraw/zinc/09/93/23/555099323.db2.gz SHTRMHWKSOGBMN-UHFFFAOYSA-N 0 0 474.930 3.520 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)C[C@H](C)CC5)cc1 ZINC000009344899 555110353 /nfs/dbraw/zinc/11/03/53/555110353.db2.gz GNRYOWQQZOIYLK-GFCCVEGCSA-N 0 0 479.591 3.851 50 5 JHBARN O=C(NCCc1ccc(Cl)cc1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009376705 555137527 /nfs/dbraw/zinc/13/75/27/555137527.db2.gz BWACDAYQOHPXGH-UHFFFAOYSA-N 0 0 460.895 3.988 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1 ZINC000009439349 555209417 /nfs/dbraw/zinc/20/94/17/555209417.db2.gz SCNYMURIZZBQSU-UHFFFAOYSA-N 0 0 477.502 3.919 50 5 JHBARN Cc1cccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c1C ZINC000009493609 555275902 /nfs/dbraw/zinc/27/59/02/555275902.db2.gz DEKPFEYZSYZOMG-CABCVRRESA-N 0 0 459.886 3.788 50 5 JHBARN O=C(Cn1cc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c2ccccc21)N1CCCCCC1 ZINC000009519837 555318115 /nfs/dbraw/zinc/31/81/15/555318115.db2.gz ONPULFYVHCNNNK-UHFFFAOYSA-N 0 0 455.536 3.926 50 5 JHBARN O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009544333 555335350 /nfs/dbraw/zinc/33/53/50/555335350.db2.gz QIMXJADCFLRFEE-OAHLLOKOSA-N 0 0 469.397 3.598 50 5 JHBARN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1 ZINC000009569295 555366520 /nfs/dbraw/zinc/36/65/20/555366520.db2.gz INFTYRIFMIJQPF-UHFFFAOYSA-N 0 0 473.532 3.537 50 5 JHBARN COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccco2)cc1 ZINC000009569356 555367105 /nfs/dbraw/zinc/36/71/05/555367105.db2.gz OXIGUWOYJYMPTB-LJQANCHMSA-N 0 0 464.883 3.795 50 5 JHBARN CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000009667740 555381163 /nfs/dbraw/zinc/38/11/63/555381163.db2.gz NZHYUCUPTGFTTO-UHFFFAOYSA-N 0 0 451.810 3.672 50 5 JHBARN O=C([C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1)N1CCCCC1 ZINC000009684154 555413033 /nfs/dbraw/zinc/41/30/33/555413033.db2.gz ZXPABMQDAHDVET-JOCHJYFZSA-N 0 0 473.551 3.512 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 ZINC000009707397 555430217 /nfs/dbraw/zinc/43/02/17/555430217.db2.gz XMFSJQXBFCJOLC-UHFFFAOYSA-N 0 0 450.476 3.712 50 5 JHBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccccc1Br ZINC000009632519 555463589 /nfs/dbraw/zinc/46/35/89/555463589.db2.gz SLBVFCKRSVFYSL-NSHDSACASA-N 0 0 469.723 3.908 50 5 JHBARN O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000020038388 555612462 /nfs/dbraw/zinc/61/24/62/555612462.db2.gz QLFAZQCOMUYJAQ-UHFFFAOYSA-N 0 0 491.504 3.701 50 5 JHBARN O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1c[nH]nc1-c1ccc2c(c1)OCCO2 ZINC000010077699 555615781 /nfs/dbraw/zinc/61/57/81/555615781.db2.gz SIXBKWLNSUHOGS-UHFFFAOYSA-N 0 0 477.399 3.617 50 5 JHBARN Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000010218218 555650414 /nfs/dbraw/zinc/65/04/14/555650414.db2.gz GLRYDFHGEONLIJ-UHFFFAOYSA-N 0 0 490.607 3.662 50 5 JHBARN CCc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 ZINC000013946362 555658391 /nfs/dbraw/zinc/65/83/91/555658391.db2.gz XJKBAVBXLHGFII-UHFFFAOYSA-N 0 0 452.555 3.875 50 5 JHBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ccc(N3CCCCC3)c3nonc32)c(C)c1[N+](=O)[O-] ZINC000013961449 555665878 /nfs/dbraw/zinc/66/58/78/555665878.db2.gz ZTWRDKJNRHCCJX-UHFFFAOYSA-N 0 0 480.485 3.532 50 5 JHBARN COc1ccccc1CNCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000020155124 555675056 /nfs/dbraw/zinc/67/50/56/555675056.db2.gz JSDCFXWAGBZLBR-UHFFFAOYSA-N 0 0 452.442 3.723 50 5 JHBARN COc1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000010912147 555747038 /nfs/dbraw/zinc/74/70/38/555747038.db2.gz OUKXQIZSORVNTB-ZIAGYGMSSA-N 0 0 478.885 3.842 50 5 JHBARN Cn1c(=O)c2c(SCc3c(F)cccc3Cl)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O ZINC000011758244 555810032 /nfs/dbraw/zinc/81/00/32/555810032.db2.gz BINUYQJFDIMBRA-UHFFFAOYSA-N 0 0 487.900 3.687 50 5 JHBARN CCCCOC(=O)c1ccc(N2CC3=C(C2=O)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N3C)cc1 ZINC000015108301 555877951 /nfs/dbraw/zinc/87/79/51/555877951.db2.gz KVVHTUOMGIGLFP-OAQYLSRUSA-N 0 0 464.478 3.549 50 5 JHBARN Cc1csc(-c2ccc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cc2)n1 ZINC000015140628 555880357 /nfs/dbraw/zinc/88/03/57/555880357.db2.gz QOGKQTKPVUHJLS-UHFFFAOYSA-N 0 0 461.521 3.840 50 5 JHBARN O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000015408749 555904396 /nfs/dbraw/zinc/90/43/96/555904396.db2.gz DRUCTNQSMIVGGL-UHFFFAOYSA-N 0 0 458.323 3.941 50 5 JHBARN O=C(C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1)N1CCc2ccccc21 ZINC000015632855 555920295 /nfs/dbraw/zinc/92/02/95/555920295.db2.gz CAQKTYKZLGLXQB-UHFFFAOYSA-N 0 0 498.605 3.575 50 5 JHBARN O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000022851437 555957536 /nfs/dbraw/zinc/95/75/36/555957536.db2.gz OUTAEZNOMIEVOT-QHCPKHFHSA-N 0 0 492.507 3.756 50 5 JHBARN O=C(c1ccc([N+](=O)[O-])o1)N(CCCN1CCOCC1)c1nc2c(cccc2Cl)s1 ZINC000022997410 555997032 /nfs/dbraw/zinc/99/70/32/555997032.db2.gz JMOXXVNIMWTQBM-UHFFFAOYSA-N 0 0 450.904 3.820 50 5 JHBARN Cc1ccc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc1S(=O)(=O)N(C)C ZINC000012533833 556005761 /nfs/dbraw/zinc/00/57/61/556005761.db2.gz RAZOBKKEKHYFKH-OAHLLOKOSA-N 0 0 460.556 3.642 50 5 JHBARN COc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c32)cc1[N+](=O)[O-] ZINC000012556293 556042294 /nfs/dbraw/zinc/04/22/94/556042294.db2.gz GBWWEDCRTAICMH-UHFFFAOYSA-N 0 0 470.507 3.555 50 5 JHBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012563637 556058818 /nfs/dbraw/zinc/05/88/18/556058818.db2.gz RSHGMWVHKLIPIO-GOSISDBHSA-N 0 0 480.468 3.765 50 5 JHBARN O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1 ZINC000015953230 556087175 /nfs/dbraw/zinc/08/71/75/556087175.db2.gz QYJWKZILKVHCOR-UHFFFAOYSA-N 0 0 482.613 3.876 50 5 JHBARN O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000012843040 556116447 /nfs/dbraw/zinc/11/64/47/556116447.db2.gz HPSCOQQNGNAFQY-UHFFFAOYSA-N 0 0 466.519 3.636 50 5 JHBARN CN1c2ccc([N+](=O)[O-])cc2S[C@H]1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000016916669 556180294 /nfs/dbraw/zinc/18/02/94/556180294.db2.gz JGLYBDZZEPNPNC-QHCPKHFHSA-N 0 0 496.570 3.602 50 5 JHBARN C[C@@H]1CN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](C)CN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000017130610 556221320 /nfs/dbraw/zinc/22/13/20/556221320.db2.gz NZPXTGXZYJGVNK-DOKAVIGKSA-N 0 0 464.478 3.677 50 5 JHBARN Cn1cccc1Cc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1 ZINC000017149163 556227112 /nfs/dbraw/zinc/22/71/12/556227112.db2.gz YAVLGAFDSAPIIV-UHFFFAOYSA-N 0 0 466.498 3.975 50 5 JHBARN O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1 ZINC000017155721 556228587 /nfs/dbraw/zinc/22/85/87/556228587.db2.gz KCPQTVLOVTYRNJ-HNNXBMFYSA-N 0 0 476.317 3.636 50 5 JHBARN C[C@@H](NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc2c(c1)OCCO2 ZINC000018108877 556288847 /nfs/dbraw/zinc/28/88/47/556288847.db2.gz RRWJVMXCTYVKEA-OAHLLOKOSA-N 0 0 484.486 3.625 50 5 JHBARN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000013109526 556308364 /nfs/dbraw/zinc/30/83/64/556308364.db2.gz WASGDZJSNPAJIF-UHFFFAOYSA-N 0 0 483.436 3.765 50 5 JHBARN COCCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C ZINC000013129252 556351399 /nfs/dbraw/zinc/35/13/99/556351399.db2.gz INTMYCICSCEZAK-UHFFFAOYSA-N 0 0 457.527 3.936 50 5 JHBARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C ZINC000013129227 556351441 /nfs/dbraw/zinc/35/14/41/556351441.db2.gz SUVPEJRCMBHKGD-UHFFFAOYSA-N 0 0 457.483 3.746 50 5 JHBARN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000013135508 556366570 /nfs/dbraw/zinc/36/65/70/556366570.db2.gz RDUFDBNIYJRLFM-UHFFFAOYSA-N 0 0 471.491 3.594 50 5 JHBARN CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000013137201 556367670 /nfs/dbraw/zinc/36/76/70/556367670.db2.gz QWNWDIVWWZBRNY-UHFFFAOYSA-N 0 0 461.540 3.583 50 5 JHBARN Cc1c(Nc2cc(N3CCC[C@H](C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000008687106 562953159 /nfs/dbraw/zinc/95/31/59/562953159.db2.gz ISNDZBHOIDJLRT-AWEZNQCLSA-N 0 0 463.498 3.909 50 5 JHBARN Cc1ccc(OCCNC(=O)c2cc(C(=O)NCCOc3ccc(C)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000008690731 562953870 /nfs/dbraw/zinc/95/38/70/562953870.db2.gz IESBTURUBOXZOG-UHFFFAOYSA-N 0 0 477.517 3.829 50 5 JHBARN Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000054147629 569589272 /nfs/dbraw/zinc/58/92/72/569589272.db2.gz ZMBQGXGQCDTXHA-UHFFFAOYSA-N 0 0 487.608 3.748 50 5 JHBARN COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c([N+](=O)[O-])c1 ZINC000008717173 569596517 /nfs/dbraw/zinc/59/65/17/569596517.db2.gz QSZGQBSFZBWVTH-GFCCVEGCSA-N 0 0 471.539 3.560 50 5 JHBARN O=C(NC[C@@H]1CCCO1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000034260096 569639989 /nfs/dbraw/zinc/63/99/89/569639989.db2.gz RTVXTEXVIGKRLB-FNNTWHHHSA-N 0 0 461.474 3.921 50 5 JHBARN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034706512 569649602 /nfs/dbraw/zinc/64/96/02/569649602.db2.gz MENMIJAKFLBTED-INIZCTEOSA-N 0 0 483.488 3.797 50 5 JHBARN O=C1S/C(=C/c2ccco2)C(=O)N1CCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O ZINC000034745087 569655592 /nfs/dbraw/zinc/65/55/92/569655592.db2.gz LGSBIFDIOTTYPS-RWPWKDLBSA-N 0 0 471.472 3.961 50 5 JHBARN Cc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3)C2)cc1[N+](=O)[O-] ZINC000034899417 569669797 /nfs/dbraw/zinc/66/97/97/569669797.db2.gz LODSJIAVOWFDDR-YTFSRNRJSA-N 0 0 492.576 3.613 50 5 JHBARN CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286295 569683931 /nfs/dbraw/zinc/68/39/31/569683931.db2.gz STPVLJBXGWJJOT-HSZRJFAPSA-N 0 0 462.506 3.555 50 5 JHBARN Cc1cc(=O)c(C(=O)Nc2ccc(Sc3nncs3)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000070012763 569694822 /nfs/dbraw/zinc/69/48/22/569694822.db2.gz XNOPGYLNAZGNLR-UHFFFAOYSA-N 0 0 466.504 3.704 50 5 JHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000035808763 569712120 /nfs/dbraw/zinc/71/21/20/569712120.db2.gz AFPXBVCNGJEGMX-ROSOWXQZSA-N 0 0 457.486 3.979 50 5 JHBARN O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000089780795 569719782 /nfs/dbraw/zinc/71/97/82/569719782.db2.gz NYNJNWZKFGZNFE-UHFFFAOYSA-N 0 0 495.941 3.608 50 5 JHBARN COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)C[C@H]2c2ccco2)cc1 ZINC000035945924 569733053 /nfs/dbraw/zinc/73/30/53/569733053.db2.gz BTLYDSJZUQZGMJ-NRFANRHFSA-N 0 0 462.462 3.646 50 5 JHBARN Cc1c(C(=O)NCC(C)C)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203591 569737542 /nfs/dbraw/zinc/73/75/42/569737542.db2.gz AKXZQQNTTPJFRB-UHFFFAOYSA-N 0 0 493.586 3.643 50 5 JHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C(C)C ZINC000096203590 569737623 /nfs/dbraw/zinc/73/76/23/569737623.db2.gz PSYOJXYXSMSJNQ-AWEZNQCLSA-N 0 0 481.575 3.688 50 5 JHBARN Cc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203650 569737768 /nfs/dbraw/zinc/73/77/68/569737768.db2.gz KZFDFRDEHXHRDF-UHFFFAOYSA-N 0 0 493.586 3.570 50 5 JHBARN Cc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203661 569737781 /nfs/dbraw/zinc/73/77/81/569737781.db2.gz WVODEBLOPYSXIL-UHFFFAOYSA-N 0 0 495.602 3.862 50 5 JHBARN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1[N+](=O)[O-] ZINC000096317606 569740206 /nfs/dbraw/zinc/74/02/06/569740206.db2.gz ILKWJFBTSNSRAC-UHFFFAOYSA-N 0 0 460.538 3.755 50 5 JHBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4ccc(C)cn4c3=O)n(CCc3ccccc3)c2=N)cc1 ZINC000100707393 569767326 /nfs/dbraw/zinc/76/73/26/569767326.db2.gz FCMCTNAOUFUMTF-UHFFFAOYSA-N 0 0 484.581 3.821 50 5 JHBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc([N+](=O)[O-])ccc4n3C)cc2)C1 ZINC000100815429 569770696 /nfs/dbraw/zinc/77/06/96/569770696.db2.gz IBSFJJYHXVTZCF-DONQTUDOSA-N 0 0 488.591 3.556 50 5 JHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1 ZINC000100841222 569772187 /nfs/dbraw/zinc/77/21/87/569772187.db2.gz VIQVJKKMKTYCPA-VPBXCIAMSA-N 0 0 495.491 3.876 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101098111 569782450 /nfs/dbraw/zinc/78/24/50/569782450.db2.gz HTCXICINKGOFAI-VXNXHJTFSA-N 0 0 489.484 3.972 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@@H]23)C1O ZINC000101343972 569793888 /nfs/dbraw/zinc/79/38/88/569793888.db2.gz ROWCZIRSIKFAAQ-KIHHCIJBSA-N 0 0 498.470 3.804 50 5 JHBARN Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)cc1[N+](=O)[O-] ZINC000101671147 569802755 /nfs/dbraw/zinc/80/27/55/569802755.db2.gz UJRCGSUNSKWWKQ-YIFZBPKDSA-N 0 0 462.458 3.645 50 5 JHBARN Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)cc1[N+](=O)[O-] ZINC000101671156 569802817 /nfs/dbraw/zinc/80/28/17/569802817.db2.gz UJRCGSUNSKWWKQ-VQPPSCEASA-N 0 0 462.458 3.645 50 5 JHBARN CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1 ZINC000040117734 569816400 /nfs/dbraw/zinc/81/64/00/569816400.db2.gz QDSYKVCOMFGURD-IBGZPJMESA-N 0 0 480.565 3.516 50 5 JHBARN CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1 ZINC000040117732 569816488 /nfs/dbraw/zinc/81/64/88/569816488.db2.gz QDSYKVCOMFGURD-LJQANCHMSA-N 0 0 480.565 3.516 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102750900 569820884 /nfs/dbraw/zinc/82/08/84/569820884.db2.gz FDRVSJNOHWSSMY-DNVJHFABSA-N 0 0 493.447 3.802 50 5 JHBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000103459599 569835164 /nfs/dbraw/zinc/83/51/64/569835164.db2.gz QNPDOFCZLATMOX-MBDNFAEBSA-N 0 0 459.502 3.852 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000103995498 569839728 /nfs/dbraw/zinc/83/97/28/569839728.db2.gz REYINSAEJLLHPS-DXBBTUNJSA-N 0 0 475.501 3.734 50 5 JHBARN O=C(NCc1ccncc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000104916113 569846898 /nfs/dbraw/zinc/84/68/98/569846898.db2.gz CCLNMXBSFIVGLS-HYBUGGRVSA-N 0 0 477.952 3.827 50 5 JHBARN CC[C@H](C)N1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000245256522 570060368 /nfs/dbraw/zinc/06/03/68/570060368.db2.gz QLOIBOOOXUQHLZ-PRMJJDQESA-N 0 0 459.502 3.852 50 5 JHBARN CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)C1(C)C ZINC000245298121 570062905 /nfs/dbraw/zinc/06/29/05/570062905.db2.gz XCPXSWDILTVGFP-NTLWEQJWSA-N 0 0 498.586 3.510 50 5 JHBARN O=C(CN1CCN(C(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)CC1)N1CCCCC1 ZINC000253418401 570098821 /nfs/dbraw/zinc/09/88/21/570098821.db2.gz QDUZVVPAMQXFLD-UHFFFAOYSA-N 0 0 468.579 3.516 50 5 JHBARN COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000001049408 194009567 /nfs/dbraw/zinc/00/95/67/194009567.db2.gz ZYGLSVFZGYYKLY-UHFFFAOYSA-N 0 0 467.341 3.953 50 5 JHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000001023742 194004655 /nfs/dbraw/zinc/00/46/55/194004655.db2.gz IZETYSMSNUOVFZ-UHFFFAOYSA-N 0 0 452.945 3.759 50 5 JHBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000001064696 194013649 /nfs/dbraw/zinc/01/36/49/194013649.db2.gz SJKTXCSMYIYWAD-UHFFFAOYSA-N 0 0 466.519 3.636 50 5 JHBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccccc2)cc1C ZINC000001076632 194018511 /nfs/dbraw/zinc/01/85/11/194018511.db2.gz IRMCNZUPPVCUFZ-UHFFFAOYSA-N 0 0 469.519 3.741 50 5 JHBARN CC(=O)NCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1-c1cccc2ccccc21 ZINC000001140728 194044667 /nfs/dbraw/zinc/04/46/67/194044667.db2.gz IQUJTJUSFZYLHH-UHFFFAOYSA-N 0 0 461.503 3.940 50 5 JHBARN O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F ZINC000001213826 194072021 /nfs/dbraw/zinc/07/20/21/194072021.db2.gz OTZOGPFKTLLFLT-KRWDZBQOSA-N 0 0 472.217 3.787 50 5 JHBARN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 ZINC000001435533 194120275 /nfs/dbraw/zinc/12/02/75/194120275.db2.gz BYFDMAPGONOOHR-UHFFFAOYSA-N 0 0 476.397 3.761 50 5 JHBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Br ZINC000001799315 194142379 /nfs/dbraw/zinc/14/23/79/194142379.db2.gz OLMSUIATMNQNFR-UHFFFAOYSA-N 0 0 468.310 3.899 50 5 JHBARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000001803591 194143381 /nfs/dbraw/zinc/14/33/81/194143381.db2.gz YQKBWGCZILRIOQ-UHFFFAOYSA-N 0 0 484.559 3.542 50 5 JHBARN COc1ccc(CCNC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)cc1OC ZINC000002957454 194180545 /nfs/dbraw/zinc/18/05/45/194180545.db2.gz YYLBUSOZVMDEFS-UHFFFAOYSA-N 0 0 453.498 3.991 50 5 biogenic JHBARN COc1ccc([N+](=O)[O-])cc1C1=N/C(=C/c2cc(Br)c(OC(C)=O)c(OC)c2)C(=O)O1 ZINC000002941874 194175207 /nfs/dbraw/zinc/17/52/07/194175207.db2.gz JOWHZVQACYRKGF-VIZOYTHASA-N 0 0 491.250 3.644 50 5 JHBARN COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] ZINC000002981789 194194031 /nfs/dbraw/zinc/19/40/31/194194031.db2.gz DVFWLPKVQBJUQD-UHFFFAOYSA-N 0 0 450.476 3.983 50 5 JHBARN CCOC(=O)[C@@H](CC(C)C)N(Cc1ccccc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003033051 194213268 /nfs/dbraw/zinc/21/32/68/194213268.db2.gz KNOHHMJUAOKTNW-HXUWFJFHSA-N 0 0 452.504 3.903 50 5 JHBARN Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)N2 ZINC000003188127 194236375 /nfs/dbraw/zinc/23/63/75/194236375.db2.gz OVJAGUUTPJEHOH-JOCHJYFZSA-N 0 0 460.402 3.784 50 5 JHBARN CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000003196428 194237731 /nfs/dbraw/zinc/23/77/31/194237731.db2.gz QJORRNXKZQGJLA-UHFFFAOYSA-N 0 0 460.398 3.791 50 5 JHBARN O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003240994 194248474 /nfs/dbraw/zinc/24/84/74/194248474.db2.gz ZNVPBDHXRACMPX-UHFFFAOYSA-N 0 0 458.423 3.574 50 5 JHBARN COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000003877971 194366057 /nfs/dbraw/zinc/36/60/57/194366057.db2.gz LMXFPMPOEMESBM-CYBMUJFWSA-N 0 0 467.718 3.609 50 5 JHBARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1 ZINC000009119476 194543127 /nfs/dbraw/zinc/54/31/27/194543127.db2.gz ZFKAXLAKFAPENY-XMMPIXPASA-N 0 0 483.484 3.691 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@@H]3c3nnc4n3CCCCC4)c([N+](=O)[O-])c2)C1 ZINC000009314452 194686499 /nfs/dbraw/zinc/68/64/99/194686499.db2.gz UDYIZVQZMPMKNB-YLJYHZDGSA-N 0 0 488.614 3.675 50 5 JHBARN Cc1ccc(NC(=O)[C@H](OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009425427 194767305 /nfs/dbraw/zinc/76/73/05/194767305.db2.gz QMBDRBIALAPNSY-OPAMFIHVSA-N 0 0 487.468 3.811 50 5 JHBARN C[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1nc2ccccc2n1C(F)F ZINC000009800048 194970416 /nfs/dbraw/zinc/97/04/16/194970416.db2.gz CYQVRTDHGWVFEE-HNNXBMFYSA-N 0 0 458.469 3.975 50 5 JHBARN Cc1nc2c3ccccc3n3c(CCCC(=O)N4CCN(c5cccc(C)c5)[C@@H](C)C4)nnc3n2n1 ZINC000009860221 195000479 /nfs/dbraw/zinc/00/04/79/195000479.db2.gz HBIBEORKYPFEKS-IBGZPJMESA-N 0 0 482.592 3.602 50 5 JHBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)n1Cc1cccs1 ZINC000009964011 195041106 /nfs/dbraw/zinc/04/11/06/195041106.db2.gz MMDQGLZPPMBASZ-UHFFFAOYSA-N 0 0 483.546 3.999 50 5 JHBARN O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000012601179 195046605 /nfs/dbraw/zinc/04/66/05/195046605.db2.gz RPSXVZILQKFAQG-UHFFFAOYSA-N 0 0 453.220 3.641 50 5 JHBARN COc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000012753719 195107519 /nfs/dbraw/zinc/10/75/19/195107519.db2.gz IGPRLKCBLAFEOQ-UHFFFAOYSA-N 0 0 492.431 3.711 50 5 JHBARN Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)Sc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1 ZINC000012760979 195110608 /nfs/dbraw/zinc/11/06/08/195110608.db2.gz YBOGIXMLQRVTPK-QGZVFWFLSA-N 0 0 467.551 3.778 50 5 JHBARN CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012858706 195158820 /nfs/dbraw/zinc/15/88/20/195158820.db2.gz KWBAIZKYAOCZHW-CSKARUKUSA-N 0 0 454.870 3.649 50 5 JHBARN Cn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677133 195202373 /nfs/dbraw/zinc/20/23/73/195202373.db2.gz JLKAOVAESODLFQ-UHFFFAOYSA-N 0 0 498.543 3.692 50 5 JHBARN C[C@@H](OC(=O)Cn1c2ccccc2nc1C(F)(F)F)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000021126421 195280646 /nfs/dbraw/zinc/28/06/46/195280646.db2.gz USCPOPXJJYUUNF-SNVBAGLBSA-N 0 0 454.336 3.673 50 5 JHBARN COc1ccc(NC(=O)[C@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl ZINC000057470927 195342362 /nfs/dbraw/zinc/34/23/62/195342362.db2.gz NORVCXRSVDZQEQ-HNNXBMFYSA-N 0 0 469.929 3.954 50 5 JHBARN CN(Cc1cccnc1)C(=O)CNC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000058209242 195373524 /nfs/dbraw/zinc/37/35/24/195373524.db2.gz OQOUZJXPRRXWNY-UHFFFAOYSA-N 0 0 454.870 3.824 50 5 JHBARN O=c1c2ccc3c(=O)n(-c4ccccc4)c(=O)c4c(Cl)cc(c(=O)n1-c1ccccc1)c2c34 ZINC000000950290 518203209 /nfs/dbraw/zinc/20/32/09/518203209.db2.gz JQHNYBZVROUNQL-UHFFFAOYSA-N 0 0 452.853 3.697 50 5 JHBARN CCOC(=O)C1CCN(c2nc3ccc(C)cc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000034699599 520587054 /nfs/dbraw/zinc/58/70/54/520587054.db2.gz NSVUPVQFHIOJAJ-UHFFFAOYSA-N 0 0 460.494 3.941 50 5 JHBARN CCOc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc1 ZINC000016701213 520821976 /nfs/dbraw/zinc/82/19/76/520821976.db2.gz PAYWFKRJXZCPSR-DEDYPNTBSA-N 0 0 460.471 3.933 50 5 JHBARN CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1OC)c1cccc([N+](=O)[O-])c1 ZINC000008868271 520888757 /nfs/dbraw/zinc/88/87/57/520888757.db2.gz CNYMFFDBNQFGIQ-AWEZNQCLSA-N 0 0 477.322 3.883 50 5 JHBARN CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@@H]2[C@@]2(C)C[C@@H]3CC(C)(C)C2)C1=O ZINC000102794053 534663838 /nfs/dbraw/zinc/66/38/38/534663838.db2.gz FSYNNGJVBQNMLP-YPCHTBEXSA-N 0 0 468.554 3.788 50 5 JHBARN COc1ccc(/C=C(\NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 ZINC000012420222 523383884 /nfs/dbraw/zinc/38/38/84/523383884.db2.gz HUALDWCQFHKACY-HAHDFKILSA-N 0 0 485.500 3.610 50 5 JHBARN COc1ccc(C(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccc(OC)cc2)cc1 ZINC000017725022 523796251 /nfs/dbraw/zinc/79/62/51/523796251.db2.gz HWWILUSQHCNDIC-UHFFFAOYSA-N 0 0 493.516 3.741 50 5 JHBARN CN(C(=O)COC(=O)COc1ccccc1[N+](=O)[O-])[C@]1(c2ccccc2Cl)CCCCC1=O ZINC000021735084 523830635 /nfs/dbraw/zinc/83/06/35/523830635.db2.gz VFEWGRTYPSBUQC-QHCPKHFHSA-N 0 0 474.897 3.667 50 5 JHBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(=O)CCSc3ccccc3)cc2[N+](=O)[O-])C1 ZINC000025395916 524246713 /nfs/dbraw/zinc/24/67/13/524246713.db2.gz QCLFYBIZDBNYBI-QGZVFWFLSA-N 0 0 485.562 3.813 50 5 JHBARN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c(C)c1 ZINC000009223567 524316019 /nfs/dbraw/zinc/31/60/19/524316019.db2.gz VDYJKCDTNUCPNB-UHFFFAOYSA-N 0 0 499.549 3.609 50 5 JHBARN Cc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000004577779 524526093 /nfs/dbraw/zinc/52/60/93/524526093.db2.gz OZIXBHKCCVBUGQ-UHFFFAOYSA-N 0 0 460.402 3.712 50 5 JHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]3(c3ccccc3)N3CCCN23)cc1 ZINC000019171217 525275508 /nfs/dbraw/zinc/27/55/08/525275508.db2.gz RJAZDUONLNAYOO-CLCZQPDDSA-N 0 0 484.512 3.666 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009633919 525470451 /nfs/dbraw/zinc/47/04/51/525470451.db2.gz WBQWQJUCAVHBIW-LBPRGKRZSA-N 0 0 455.379 3.956 50 5 JHBARN Cc1c(NS(=O)(=O)c2ccc(NC3CCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000008686665 525871371 /nfs/dbraw/zinc/87/13/71/525871371.db2.gz PBPRTRGITUJLKP-UHFFFAOYSA-N 0 0 471.539 3.548 50 5 JHBARN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1[N+](=O)[O-] ZINC000004125323 526115279 /nfs/dbraw/zinc/11/52/79/526115279.db2.gz IYXBYIUYGABCBC-UHFFFAOYSA-N 0 0 453.499 3.764 50 5 JHBARN Cc1nn(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c(C)c1[N+](=O)[O-] ZINC000020294287 526283310 /nfs/dbraw/zinc/28/33/10/526283310.db2.gz YITWBIKPKIVNNT-UHFFFAOYSA-N 0 0 484.369 3.817 50 5 JHBARN O=C(CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccc(C(=O)Oc2ccccc2)cc1 ZINC000016293736 526537316 /nfs/dbraw/zinc/53/73/16/526537316.db2.gz AGABNODTDMKOLQ-UHFFFAOYSA-N 0 0 469.471 3.721 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F ZINC000012437027 526778580 /nfs/dbraw/zinc/77/85/80/526778580.db2.gz YQWOSGNUYVAREW-INIZCTEOSA-N 0 0 458.190 3.858 50 5 JHBARN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 ZINC000043542836 526831891 /nfs/dbraw/zinc/83/18/91/526831891.db2.gz MRGMPRQUSGKBCP-LRSLUSHPSA-N 0 0 455.426 3.586 50 5 JHBARN O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5cccc([N+](=O)[O-])c5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 ZINC000013540937 527110576 /nfs/dbraw/zinc/11/05/76/527110576.db2.gz XEGAXJKTILVQBK-GOPHKZMVSA-N 0 0 455.829 3.562 50 5 JHBARN O=C(Nc1ccc(F)c(F)c1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000008662249 527195797 /nfs/dbraw/zinc/19/57/97/527195797.db2.gz JFVGPKDAYHRQOX-ZBFHGGJFSA-N 0 0 466.444 3.911 50 5 JHBARN O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000021834582 527300375 /nfs/dbraw/zinc/30/03/75/527300375.db2.gz SKSVVDYAQHMWRA-UHFFFAOYSA-N 0 0 467.551 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CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000000990359 553894605 /nfs/dbraw/zinc/89/46/05/553894605.db2.gz SHJCVKNAKGDOIY-UHFFFAOYSA-N 0 0 472.409 3.638 50 5 JHBARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 ZINC000002082144 554028143 /nfs/dbraw/zinc/02/81/43/554028143.db2.gz DPFSXMMMRTXWPM-JTQLQIEISA-N 0 0 453.952 3.703 50 5 JHBARN CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000002122032 554056338 /nfs/dbraw/zinc/05/63/38/554056338.db2.gz QWOCTLVLSFTXMA-DHLKQENFSA-N 0 0 476.533 3.576 50 5 biogenic JHBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)c1 ZINC000002255321 554118378 /nfs/dbraw/zinc/11/83/78/554118378.db2.gz KJWFTSJGRLYMSX-IBGZPJMESA-N 0 0 483.528 3.948 50 5 JHBARN Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2cnc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004091089 554473147 /nfs/dbraw/zinc/47/31/47/554473147.db2.gz XIEBRAYKEBQUAD-HXUWFJFHSA-N 0 0 466.519 3.509 50 5 JHBARN 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CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)o1 ZINC000012051718 555896392 /nfs/dbraw/zinc/89/63/92/555896392.db2.gz ZEWSQDSLNVRFRP-UHFFFAOYSA-N 0 0 469.523 3.803 50 5 JHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 ZINC000015835992 556020669 /nfs/dbraw/zinc/02/06/69/556020669.db2.gz WHWXBIOLPLBMFS-UHFFFAOYSA-N 0 0 485.587 3.840 50 5 JHBARN CCC(=O)Nc1ccc(CNC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000012545922 556021676 /nfs/dbraw/zinc/02/16/76/556021676.db2.gz ULDCCDFIMSSVNX-UHFFFAOYSA-N 0 0 479.459 3.994 50 5 JHBARN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012584061 556081675 /nfs/dbraw/zinc/08/16/75/556081675.db2.gz DIFNKYLAQURLLN-UHFFFAOYSA-N 0 0 469.475 3.809 50 5 JHBARN COc1ccc(-c2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1OC ZINC000012589985 556086240 /nfs/dbraw/zinc/08/62/40/556086240.db2.gz GPNRMFIMNHUYOF-UHFFFAOYSA-N 0 0 454.508 3.698 50 5 JHBARN 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CCOC(=O)N1CCC(NC(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)CC1 ZINC000020663961 195197347 /nfs/dbraw/zinc/19/73/47/195197347.db2.gz LXDHVFGBPNTWKC-UHFFFAOYSA-N 0 0 458.427 3.646 50 5 JHBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021004243 195265772 /nfs/dbraw/zinc/26/57/72/195265772.db2.gz KYGOCZBJBSRXHJ-UHFFFAOYSA-N 0 0 486.572 3.979 50 5 JHBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccc(F)cc1 ZINC000062572125 195422534 /nfs/dbraw/zinc/42/25/34/195422534.db2.gz ORLFDGOJTJZJJB-UHFFFAOYSA-N 0 0 471.517 3.852 50 5 JHBARN CCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000103461893 130637758 /nfs/dbraw/zinc/63/77/58/130637758.db2.gz JIOXPDIBCVUSDH-WZYRSQIMSA-N 0 0 459.502 3.853 50 5 JHBARN CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)ccc21 ZINC000016743988 519630923 /nfs/dbraw/zinc/63/09/23/519630923.db2.gz LERGGWKDQGOEMP-MRXNPFEDSA-N 0 0 465.506 3.922 50 5 JHBARN CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC3(CC2)OCCO3)cc1 ZINC000036067042 519837637 /nfs/dbraw/zinc/83/76/37/519837637.db2.gz NCFMIZVIGQJITP-QHCPKHFHSA-N 0 0 483.521 3.966 50 5 JHBARN CCOCCCNc1nnc(Sc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])s1 ZINC000022420312 519899364 /nfs/dbraw/zinc/89/93/64/519899364.db2.gz ITEFXIBJVNKVAH-UHFFFAOYSA-N 0 0 475.618 3.513 50 5 JHBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002430194 519899987 /nfs/dbraw/zinc/89/99/87/519899987.db2.gz DYPONQLAJZXVCX-UHFFFAOYSA-N 0 0 471.517 3.805 50 5 JHBARN CCN(CC)C(=O)N[C@@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1OC)C(Cl)(Cl)Cl ZINC000028294141 520510795 /nfs/dbraw/zinc/51/07/95/520510795.db2.gz IQKAZFMXCYEHPF-GFCCVEGCSA-N 0 0 472.782 3.638 50 5 JHBARN CCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(CC)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036083416 520524220 /nfs/dbraw/zinc/52/42/20/520524220.db2.gz XYHFZEKKGIQFTI-QFIPXVFZSA-N 0 0 467.478 3.780 50 5 JHBARN CCOC(=O)c1c(NC(=O)COC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000033417688 521409168 /nfs/dbraw/zinc/40/91/68/521409168.db2.gz VJOZQBBHPXRQHV-XFXZXTDPSA-N 0 0 458.492 3.907 50 5 JHBARN CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002980872 521412445 /nfs/dbraw/zinc/41/24/45/521412445.db2.gz RWACULISTXTYED-UHFFFAOYSA-N 0 0 463.537 3.847 50 5 JHBARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1 ZINC000017915364 521551624 /nfs/dbraw/zinc/55/16/24/521551624.db2.gz WJJYEZVNJFKVRW-UHFFFAOYSA-N 0 0 467.400 3.680 50 5 JHBARN CCOC(=O)c1sc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OCC)c1C ZINC000008791122 521613514 /nfs/dbraw/zinc/61/35/14/521613514.db2.gz SWODCFGFMXRFMA-UHFFFAOYSA-N 0 0 498.897 3.767 50 5 JHBARN COC(=O)c1c2cc(-c3ccccc3OC)ncn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC ZINC000019891462 521793080 /nfs/dbraw/zinc/79/30/80/521793080.db2.gz KTQHJIOFKHMFLF-UHFFFAOYSA-N 0 0 489.440 3.722 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 ZINC000012249652 522979837 /nfs/dbraw/zinc/97/98/37/522979837.db2.gz VGDUAYHRCWERKI-UHFFFAOYSA-N 0 0 450.860 3.950 50 5 JHBARN COc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1OC ZINC000002704946 523234256 /nfs/dbraw/zinc/23/42/56/523234256.db2.gz SVRJKUPZJJNBED-NDENLUEZSA-N 0 0 476.470 3.551 50 5 JHBARN COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1[N+](=O)[O-] ZINC000008927784 523591613 /nfs/dbraw/zinc/59/16/13/523591613.db2.gz IOZZUISXKKRHNX-DEOSSOPVSA-N 0 0 450.422 3.750 50 5 JHBARN CN(C(=O)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O)C(c1ccccc1)c1ccccc1 ZINC000024748725 523815976 /nfs/dbraw/zinc/81/59/76/523815976.db2.gz KKVNKWDIEIVRDJ-AREMUKBSSA-N 0 0 472.501 3.610 50 5 JHBARN Cc1cc(C)n2nc(CCCNc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3[N+](=O)[O-])cc2n1 ZINC000048325847 524571253 /nfs/dbraw/zinc/57/12/53/524571253.db2.gz FBINWCLKZMNURE-MRXNPFEDSA-N 0 0 486.598 3.720 50 5 JHBARN COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c([N+](=O)[O-])c1 ZINC000016361571 524627815 /nfs/dbraw/zinc/62/78/15/524627815.db2.gz XGHTXDSANBBAKT-CGTJXYLNSA-N 0 0 480.521 3.689 50 5 JHBARN C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3cccc([N+](=O)[O-])c3)cc2)c2ccccc2O1 ZINC000046086318 524658323 /nfs/dbraw/zinc/65/83/23/524658323.db2.gz GKHKDEMCOXTBKM-INIZCTEOSA-N 0 0 483.502 3.589 50 5 JHBARN C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)c2ccccc2O1 ZINC000046086354 524659530 /nfs/dbraw/zinc/65/95/30/524659530.db2.gz HUSNLZNGVKXYJR-INIZCTEOSA-N 0 0 483.502 3.589 50 5 JHBARN C[C@@H]1CN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000037356409 525061110 /nfs/dbraw/zinc/06/11/10/525061110.db2.gz DEPJFZXZDPZHNH-CQSZACIVSA-N 0 0 455.421 3.806 50 5 JHBARN Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002844373 525509160 /nfs/dbraw/zinc/50/91/60/525509160.db2.gz XMEVWSHDNGYSBK-GOSISDBHSA-N 0 0 453.520 3.976 50 5 JHBARN O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020419011 526633036 /nfs/dbraw/zinc/63/30/36/526633036.db2.gz IDHRQRYTATWIIY-UHFFFAOYSA-N 0 0 469.544 3.573 50 5 JHBARN O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012859986 526900245 /nfs/dbraw/zinc/90/02/45/526900245.db2.gz JBFYXVHUIAAIOQ-UHFFFAOYSA-N 0 0 492.966 3.518 50 5 JHBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000016319442 526996348 /nfs/dbraw/zinc/99/63/48/526996348.db2.gz KDPLFCDYIIGCHS-UHFFFAOYSA-N 0 0 460.490 3.575 50 5 JHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1 ZINC000020363526 527138569 /nfs/dbraw/zinc/13/85/69/527138569.db2.gz PBQNJFSRQKRBKT-OAQYLSRUSA-N 0 0 483.908 3.622 50 5 JHBARN O=[N+]([O-])c1cc(I)c(Br)c(I)c1 ZINC000004802428 527338720 /nfs/dbraw/zinc/33/87/20/527338720.db2.gz TUNTVWMBCNWDQA-UHFFFAOYSA-N 0 0 453.799 3.567 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1ccco1 ZINC000004143024 527362838 /nfs/dbraw/zinc/36/28/38/527362838.db2.gz HJTXKJSLOJNLPX-UHFFFAOYSA-N 0 0 476.942 3.964 50 5 JHBARN O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012523007 527511570 /nfs/dbraw/zinc/51/15/70/527511570.db2.gz MCQUURSWXJJWOJ-UHFFFAOYSA-N 0 0 479.562 3.699 50 5 JHBARN COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000651488 553732928 /nfs/dbraw/zinc/73/29/28/553732928.db2.gz LDVDGMYZNPLCJF-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN COc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000002068068 554021137 /nfs/dbraw/zinc/02/11/37/554021137.db2.gz DCNWIISCEJDTDP-UHFFFAOYSA-N 0 0 479.401 3.804 50 5 JHBARN CCCCOCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002091646 554034962 /nfs/dbraw/zinc/03/49/62/554034962.db2.gz ZSRQHBNJOLHOFB-OZXSUGGESA-N 0 0 490.560 3.968 50 5 biogenic JHBARN O=C1CN(Cc2ccco2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002094528 554038726 /nfs/dbraw/zinc/03/87/26/554038726.db2.gz KVKFLNQBCBCLRO-URXFXBBRSA-N 0 0 456.458 3.554 50 5 biogenic JHBARN COC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002211741 554095709 /nfs/dbraw/zinc/09/57/09/554095709.db2.gz CASCTVLLLTYSNC-LLVKDONJSA-N 0 0 455.858 3.909 50 5 JHBARN COc1ccc(Cn2c(=O)c3c(=O)c4ccccc4n(C)c3nc2-c2ccc(OC)cc2)cc1 ZINC000002229015 554104593 /nfs/dbraw/zinc/10/45/93/554104593.db2.gz LXFQBIXTMBFIDN-UHFFFAOYSA-N 0 0 453.498 3.981 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1 ZINC000002390238 554179314 /nfs/dbraw/zinc/17/93/14/554179314.db2.gz ISDSMQODUSOFDU-UHFFFAOYSA-N 0 0 465.564 3.605 50 5 JHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000002403244 554187230 /nfs/dbraw/zinc/18/72/30/554187230.db2.gz HGDJJXYKSFOMPX-UHFFFAOYSA-N 0 0 459.506 3.727 50 5 JHBARN 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Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2cnc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004091092 554473190 /nfs/dbraw/zinc/47/31/90/554473190.db2.gz XIEBRAYKEBQUAD-FQEVSTJZSA-N 0 0 466.519 3.509 50 5 JHBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000006245459 554521934 /nfs/dbraw/zinc/52/19/34/554521934.db2.gz XDJPMJSYXXVDJZ-AWEZNQCLSA-N 0 0 450.710 3.943 50 5 JHBARN Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000008763042 554662878 /nfs/dbraw/zinc/66/28/78/554662878.db2.gz PJXFIHHAJFAYKX-UHFFFAOYSA-N 0 0 483.502 3.508 50 5 JHBARN CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])cc1 ZINC000008773282 554672762 /nfs/dbraw/zinc/67/27/62/554672762.db2.gz YANWNHQMAKEHID-UHFFFAOYSA-N 0 0 490.432 3.804 50 5 JHBARN CCOC(=O)c1c2c(sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCCC2 ZINC000008892473 554780968 /nfs/dbraw/zinc/78/09/68/554780968.db2.gz ISCZMLBQNMRWNY-UHFFFAOYSA-N 0 0 459.524 3.801 50 5 JHBARN 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O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000008929285 554825931 /nfs/dbraw/zinc/82/59/31/554825931.db2.gz FYUMUWQJTNVALM-UHFFFAOYSA-N 0 0 479.832 3.844 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCCc1ccccc1 ZINC000009016016 554866284 /nfs/dbraw/zinc/86/62/84/554866284.db2.gz QPXZNUKHRFNHCV-UHFFFAOYSA-N 0 0 484.553 3.899 50 5 JHBARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@H]([N+](=O)[O-])[C@H]3C=CC=NN32)cc1 ZINC000009043376 554869804 /nfs/dbraw/zinc/86/98/04/554869804.db2.gz PKBKFBIRMARUGK-WTGUMLROSA-N 0 0 456.296 3.678 50 5 JHBARN Cc1ccc2c(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc(=O)oc2c1C ZINC000009053548 554873086 /nfs/dbraw/zinc/87/30/86/554873086.db2.gz FSEHZQNCROWNTN-UHFFFAOYSA-N 0 0 458.492 3.682 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)c([N+](=O)[O-])c1 ZINC000009057185 554876316 /nfs/dbraw/zinc/87/63/16/554876316.db2.gz ZTBKPYRIVPSNEK-UHFFFAOYSA-N 0 0 473.536 3.757 50 5 JHBARN 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CN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1)C1CCCCC1 ZINC000008661887 523935067 /nfs/dbraw/zinc/93/50/67/523935067.db2.gz DVMQAKCUZDNLAU-MJGOQNOKSA-N 0 0 450.539 3.785 50 5 JHBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000014596272 524043010 /nfs/dbraw/zinc/04/30/10/524043010.db2.gz FOQMFEUMXVTUGH-UHFFFAOYSA-N 0 0 482.459 3.643 50 5 JHBARN COc1ccc(NC(=O)CCC(=O)OCc2ccc(S(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000016320070 524476281 /nfs/dbraw/zinc/47/62/81/524476281.db2.gz LVTUXBCLAQNJLD-UHFFFAOYSA-N 0 0 498.513 3.898 50 5 JHBARN COc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3Cl)c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000014944047 524508413 /nfs/dbraw/zinc/50/84/13/524508413.db2.gz CULWXAIUNRIQSE-UHFFFAOYSA-N 0 0 474.926 3.970 50 5 JHBARN C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c2ccccc2O1 ZINC000041158184 524661162 /nfs/dbraw/zinc/66/11/62/524661162.db2.gz SVVQNAGQYBVMAW-HNNXBMFYSA-N 0 0 453.476 3.823 50 5 JHBARN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 ZINC000016213486 525013611 /nfs/dbraw/zinc/01/36/11/525013611.db2.gz MGWZVBCALPUMOJ-UHFFFAOYSA-N 0 0 455.492 3.746 50 5 JHBARN CS(=O)(=O)c1ccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1 ZINC000016156553 525257858 /nfs/dbraw/zinc/25/78/58/525257858.db2.gz XVSRYWHVYGHDMW-UHFFFAOYSA-N 0 0 451.810 3.721 50 5 JHBARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002113304 526287336 /nfs/dbraw/zinc/28/73/36/526287336.db2.gz TTYMZCFFFIBNBA-UHFFFAOYSA-N 0 0 472.374 3.604 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013539882 526819605 /nfs/dbraw/zinc/81/96/05/526819605.db2.gz VYAITNNQJYRZKQ-XOEOCAAJSA-N 0 0 472.526 3.809 50 5 JHBARN O=C1O/C(=C\N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc21 ZINC000020405521 527091931 /nfs/dbraw/zinc/09/19/31/527091931.db2.gz XEWCHXMNFLSCKV-BOPFTXTBSA-N 0 0 464.356 3.813 50 5 JHBARN O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccc(Br)s3)o2)CC1 ZINC000015443567 527402982 /nfs/dbraw/zinc/40/29/82/527402982.db2.gz PRVQNHORJSXICF-UHFFFAOYSA-N 0 0 450.318 3.791 50 5 JHBARN O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000016383660 527460596 /nfs/dbraw/zinc/46/05/96/527460596.db2.gz MPOPMPWMCIWASH-UHFFFAOYSA-N 0 0 452.492 3.818 50 5 JHBARN CCOC(=O)c1c2c(sc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C)C[C@H](C)CC2 ZINC000000845121 553795411 /nfs/dbraw/zinc/79/54/11/553795411.db2.gz XZSVKRFDNWAHON-SECBINFHSA-N 0 0 485.360 3.864 50 5 JHBARN COc1cc(NC(=O)c2nc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc([N+](=O)[O-])c1 ZINC000000855933 553800434 /nfs/dbraw/zinc/80/04/34/553800434.db2.gz XLQMPAMLJYRGRV-UHFFFAOYSA-N 0 0 458.356 3.979 50 5 JHBARN CCCCOCCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002091645 554035094 /nfs/dbraw/zinc/03/50/94/554035094.db2.gz ZSRQHBNJOLHOFB-JYFHCDHNSA-N 0 0 490.560 3.968 50 5 biogenic JHBARN COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)c1 ZINC000002246590 554111896 /nfs/dbraw/zinc/11/18/96/554111896.db2.gz SDGIKKYMPLZJNX-QGZVFWFLSA-N 0 0 471.517 3.788 50 5 JHBARN CCOc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OCC ZINC000002316090 554145671 /nfs/dbraw/zinc/14/56/71/554145671.db2.gz GHEHOLQTVMMMJT-UHFFFAOYSA-N 0 0 477.520 3.934 50 5 JHBARN CC1(C)Cc2c3c(N)c(C(=O)c4ccc([N+](=O)[O-])cc4)sc3nc(N3CCOCC3)c2CO1 ZINC000002337573 554154925 /nfs/dbraw/zinc/15/49/25/554154925.db2.gz JGWYAVNJEULVGW-UHFFFAOYSA-N 0 0 468.535 3.706 50 5 JHBARN O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)N1CCCc2ccccc21 ZINC000002496947 554228627 /nfs/dbraw/zinc/22/86/27/554228627.db2.gz WHQOODIROBFSRS-UHFFFAOYSA-N 0 0 480.571 3.860 50 5 JHBARN O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002639461 554259193 /nfs/dbraw/zinc/25/91/93/554259193.db2.gz URLZTIGEJACVTG-UHFFFAOYSA-N 0 0 459.487 3.891 50 5 JHBARN C[C@H](c1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N(C)C ZINC000002663336 554276520 /nfs/dbraw/zinc/27/65/20/554276520.db2.gz RALGUNYLJVZFLJ-GFCCVEGCSA-N 0 0 462.482 3.807 50 5 JHBARN O=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 ZINC000002809389 554359365 /nfs/dbraw/zinc/35/93/65/554359365.db2.gz GWWGKVOPONWSNJ-UHFFFAOYSA-N 0 0 455.837 3.524 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O ZINC000002875707 554398318 /nfs/dbraw/zinc/39/83/18/554398318.db2.gz BCURTDUCWRVHRT-UHFFFAOYSA-N 0 0 481.836 3.680 50 5 JHBARN COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002979424 554416873 /nfs/dbraw/zinc/41/68/73/554416873.db2.gz ISDQMMTWNZSYGO-UHFFFAOYSA-N 0 0 466.454 3.603 50 5 JHBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-] ZINC000002984214 554419116 /nfs/dbraw/zinc/41/91/16/554419116.db2.gz FVFCLBLITMMMER-UHFFFAOYSA-N 0 0 462.491 3.854 50 5 JHBARN Cc1cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)ccc1[N+](=O)[O-] ZINC000003583488 554466641 /nfs/dbraw/zinc/46/66/41/554466641.db2.gz KMSAWRWMLSVRGN-UHFFFAOYSA-N 0 0 465.487 3.716 50 5 JHBARN Cc1ccc(OS(=O)(=O)c2cc(Br)c(Br)s2)c([N+](=O)[O-])n1 ZINC000006133748 554505613 /nfs/dbraw/zinc/50/56/13/554505613.db2.gz YRXBDQVGHJXKHS-UHFFFAOYSA-N 0 0 458.109 3.652 50 5 JHBARN COc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008396709 554571756 /nfs/dbraw/zinc/57/17/56/554571756.db2.gz XENHPEFPSOCVNR-UHFFFAOYSA-N 0 0 455.492 3.746 50 5 JHBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)c1 ZINC000008753722 554655492 /nfs/dbraw/zinc/65/54/92/554655492.db2.gz HLZTZOLJRVXZGS-UHFFFAOYSA-N 0 0 454.391 3.689 50 5 JHBARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000008824173 554711082 /nfs/dbraw/zinc/71/10/82/554711082.db2.gz SNLHOFXGYCGHRZ-GFCCVEGCSA-N 0 0 497.847 3.821 50 5 JHBARN O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000008824921 554712576 /nfs/dbraw/zinc/71/25/76/554712576.db2.gz GLWRVHCXHFWJMA-UHFFFAOYSA-N 0 0 487.818 3.899 50 5 JHBARN C[C@H](OC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000008882453 554777356 /nfs/dbraw/zinc/77/73/56/554777356.db2.gz IDEKSSJACGOWIN-KBXCAEBGSA-N 0 0 481.534 3.614 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(I)ccc1Cl ZINC000008986232 554849209 /nfs/dbraw/zinc/84/92/09/554849209.db2.gz DWPNVZMCQMRYHS-UHFFFAOYSA-N 0 0 491.694 3.988 50 5 JHBARN Cc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000009119455 554910463 /nfs/dbraw/zinc/91/04/63/554910463.db2.gz XETWSUABPIPHDG-UHFFFAOYSA-N 0 0 468.520 3.831 50 5 JHBARN CSc1ccccc1NC(=O)CN(C)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009120047 554912291 /nfs/dbraw/zinc/91/22/91/554912291.db2.gz ZZUOGRQJWFIDMP-UHFFFAOYSA-N 0 0 456.446 3.845 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)c1=NC(=O)c1cccc(F)c1 ZINC000009157968 554947157 /nfs/dbraw/zinc/94/71/57/554947157.db2.gz XACUTEMIPGYQGU-UHFFFAOYSA-N 0 0 476.508 3.671 50 5 JHBARN O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1cccc([N+](=O)[O-])c1 ZINC000009235829 555009655 /nfs/dbraw/zinc/00/96/55/555009655.db2.gz ODCUPPKYNFDCDB-UHFFFAOYSA-N 0 0 450.274 3.579 50 5 JHBARN CC1(C)Cc2c3c(N)c(C(=O)Nc4ccccc4[N+](=O)[O-])sc3nc(N3CCOCC3)c2CO1 ZINC000009272327 555045109 /nfs/dbraw/zinc/04/51/09/555045109.db2.gz OGOKHAUMDVSNRL-UHFFFAOYSA-N 0 0 483.550 3.727 50 5 JHBARN Cc1c(NS(=O)(=O)c2ccc(N(C)C3CCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009337680 555105402 /nfs/dbraw/zinc/10/54/02/555105402.db2.gz FUDFUBZFMHYWDB-UHFFFAOYSA-N 0 0 485.566 3.572 50 5 JHBARN COc1cc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000009349123 555115616 /nfs/dbraw/zinc/11/56/16/555115616.db2.gz KDWRFDBEFOGAGN-UHFFFAOYSA-N 0 0 457.405 3.758 50 5 JHBARN CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000009369121 555132700 /nfs/dbraw/zinc/13/27/00/555132700.db2.gz RJACLEOUYPIWOH-UHFFFAOYSA-N 0 0 487.519 3.606 50 5 JHBARN CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1csc2NC(=O)c1ccccc1[N+](=O)[O-] ZINC000009381685 555145443 /nfs/dbraw/zinc/14/54/43/555145443.db2.gz LQWGJSJEKBXEFB-UHFFFAOYSA-N 0 0 494.485 3.793 50 5 JHBARN COCCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009427092 555191951 /nfs/dbraw/zinc/19/19/51/555191951.db2.gz CMRJJJPTHWQQCO-HXUWFJFHSA-N 0 0 481.534 3.957 50 5 JHBARN CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@@H]1c1ccccc1 ZINC000009447547 555220281 /nfs/dbraw/zinc/22/02/81/555220281.db2.gz SUYYMIDTELSSEV-BKMJKUGQSA-N 0 0 470.485 3.593 50 5 JHBARN O=C(N(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000009489479 555264320 /nfs/dbraw/zinc/26/43/20/555264320.db2.gz HTDYLLHAIJJFJP-UHFFFAOYSA-N 0 0 466.519 3.859 50 5 JHBARN CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000009491248 555268230 /nfs/dbraw/zinc/26/82/30/555268230.db2.gz IHSXRWGZPPYSKC-UHFFFAOYSA-N 0 0 467.345 3.588 50 5 JHBARN COc1ccc(CCNC(=O)c2ccccc2NCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000009491878 555270639 /nfs/dbraw/zinc/27/06/39/555270639.db2.gz JNZLLAJEGIYZRW-UHFFFAOYSA-N 0 0 462.506 3.935 50 5 JHBARN COc1ccc(NS(=O)(=O)c2ccc(NCCCn3nc(C)cc3C)c([N+](=O)[O-])c2)cc1 ZINC000009509645 555297740 /nfs/dbraw/zinc/29/77/40/555297740.db2.gz OUKANQSRCAKVNK-UHFFFAOYSA-N 0 0 459.528 3.720 50 5 JHBARN COc1ccc(N(CC(=O)N2C[C@H](C)C[C@@H](C)C2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013141672 555339078 /nfs/dbraw/zinc/33/90/78/555339078.db2.gz AUJDYLPFJIZIRD-HZPDHXFCSA-N 0 0 495.985 3.957 50 5 JHBARN C[C@H](NC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000009545908 555339372 /nfs/dbraw/zinc/33/93/72/555339372.db2.gz XBBRBZZZQDGQEA-IOAHRDFVSA-N 0 0 499.593 3.752 50 5 JHBARN 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WSQZFIAVJYOAAU-UHFFFAOYSA-N 0 0 462.517 3.626 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N[C@@H](CN3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000012644954 195073723 /nfs/dbraw/zinc/07/37/23/195073723.db2.gz PUROQCBPVVYMFW-XXBNENTESA-N 0 0 488.610 3.501 50 5 JHBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012634558 195066118 /nfs/dbraw/zinc/06/61/18/195066118.db2.gz AJQSERMZNZPMGG-UHFFFAOYSA-N 0 0 469.416 3.728 50 5 JHBARN COc1ccc(-c2csc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)n2)cc1Br ZINC000012700496 195091280 /nfs/dbraw/zinc/09/12/80/195091280.db2.gz KDJCUMMAYPDXOR-UHFFFAOYSA-N 0 0 466.317 3.941 50 5 JHBARN Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C ZINC000012866407 195161621 /nfs/dbraw/zinc/16/16/21/195161621.db2.gz WNSHVVWVPBXSGG-UHFFFAOYSA-N 0 0 451.449 3.776 50 5 JHBARN CC[C@@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)N1CCOCC1 ZINC000020643415 195194185 /nfs/dbraw/zinc/19/41/85/195194185.db2.gz HOROMRZOUDMUSD-LJQANCHMSA-N 0 0 478.534 3.582 50 5 JHBARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2cccnc2[N+](=O)[O-])cc1OC ZINC000021178016 195290984 /nfs/dbraw/zinc/29/09/84/195290984.db2.gz QSVZGINTYQKJMS-MRXNPFEDSA-N 0 0 468.491 3.825 50 5 JHBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCCc1ccccc1 ZINC000058046967 195363357 /nfs/dbraw/zinc/36/33/57/195363357.db2.gz OPTPSJPURXTBKH-UHFFFAOYSA-N 0 0 467.554 3.756 50 5 JHBARN CNC(=O)C1CCC(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000058080967 195364322 /nfs/dbraw/zinc/36/43/22/195364322.db2.gz DUOCCMQLFIEOKF-UHFFFAOYSA-N 0 0 458.902 3.535 50 5 JHBARN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N(CCOc1ccccc1)CCOc1ccccc1 ZINC000059386161 195398326 /nfs/dbraw/zinc/39/83/26/195398326.db2.gz GTKJJGCTXMWDSS-UHFFFAOYSA-N 0 0 467.503 3.504 50 5 JHBARN O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1 ZINC000096276434 130014193 /nfs/dbraw/zinc/01/41/93/130014193.db2.gz YWCTZIOYXFCQFR-IBGZPJMESA-N 0 0 456.930 3.700 50 5 JHBARN C[C@H](NC(=O)Cn1c2cc(Cl)ccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O)c1ccccc1 ZINC000096317840 130062311 /nfs/dbraw/zinc/06/23/11/130062311.db2.gz NVQQJRLSAXWDMH-HNNXBMFYSA-N 0 0 478.892 3.591 50 5 JHBARN CC(=O)c1sc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000014657723 518499129 /nfs/dbraw/zinc/49/91/29/518499129.db2.gz KQCCVDBLQHIXHW-UHFFFAOYSA-N 0 0 465.535 3.925 50 5 JHBARN CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000008948574 519049314 /nfs/dbraw/zinc/04/93/14/519049314.db2.gz LIMAFZSMLLDRNG-JOCHJYFZSA-N 0 0 458.902 3.951 50 5 JHBARN CC(C)[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc2c(c1)OCCCO2 ZINC000012522549 519798153 /nfs/dbraw/zinc/79/81/53/519798153.db2.gz DEQURJOIYOEMHH-HSZRJFAPSA-N 0 0 455.511 3.720 50 5 JHBARN CCOc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C(N)=O ZINC000002029932 520610894 /nfs/dbraw/zinc/61/08/94/520610894.db2.gz DXKQHHPVMPDTAL-UHFFFAOYSA-N 0 0 493.432 3.505 50 5 JHBARN CCOC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000020216195 520810946 /nfs/dbraw/zinc/81/09/46/520810946.db2.gz JPZSHGQDVNQDIV-UHFFFAOYSA-N 0 0 469.479 3.525 50 5 JHBARN CCOC(=O)[C@@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000016682150 521073432 /nfs/dbraw/zinc/07/34/32/521073432.db2.gz QYJCUVUUALSSJZ-LOSJGSFVSA-N 0 0 460.486 3.879 50 5 JHBARN CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000009030700 521402031 /nfs/dbraw/zinc/40/20/31/521402031.db2.gz UAWCHYJAHBHYGE-UHFFFAOYSA-N 0 0 460.464 3.876 50 5 JHBARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000092116501 523048748 /nfs/dbraw/zinc/04/87/48/523048748.db2.gz QZKGMJLMDRRRJK-GJZUVCINSA-N 0 0 487.512 3.892 50 5 JHBARN COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000008666727 523586437 /nfs/dbraw/zinc/58/64/37/523586437.db2.gz YOIMWKBDWGTGAD-NSHDSACASA-N 0 0 456.373 3.857 50 5 JHBARN C[C@@H]1CCCN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000035239814 524245661 /nfs/dbraw/zinc/24/56/61/524245661.db2.gz QHPRPWJZFHZYBA-QGZVFWFLSA-N 0 0 472.567 3.868 50 5 JHBARN COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008441649 524359198 /nfs/dbraw/zinc/35/91/98/524359198.db2.gz MAIUAJYLOHEIAT-UHFFFAOYSA-N 0 0 495.557 3.692 50 5 JHBARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 ZINC000016347599 525006159 /nfs/dbraw/zinc/00/61/59/525006159.db2.gz IZJUWUNAAOVNNU-UHFFFAOYSA-N 0 0 455.492 3.989 50 5 JHBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1Cc1ccco1)c2=O ZINC000016729253 525465637 /nfs/dbraw/zinc/46/56/37/525465637.db2.gz GMMQDOJXAADEJG-QGZVFWFLSA-N 0 0 453.502 3.569 50 5 JHBARN Cc1ccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1 ZINC000008715695 525781274 /nfs/dbraw/zinc/78/12/74/525781274.db2.gz LTLIJUBYPFCADJ-QGZVFWFLSA-N 0 0 465.487 3.806 50 5 JHBARN Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2C)no1 ZINC000024499068 526068960 /nfs/dbraw/zinc/06/89/60/526068960.db2.gz RYGHLCCYGOEXLG-UHFFFAOYSA-N 0 0 466.494 3.941 50 5 JHBARN O=C(OCCN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000017200511 526419727 /nfs/dbraw/zinc/41/97/27/526419727.db2.gz QKYDRODIOMYXTD-ULBZPVTCSA-N 0 0 468.465 3.644 50 5 JHBARN O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001173348 526718481 /nfs/dbraw/zinc/71/84/81/526718481.db2.gz NBJYKQVNRWNDFJ-UHFFFAOYSA-N 0 0 471.636 3.577 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F ZINC000016183056 526778556 /nfs/dbraw/zinc/77/85/56/526778556.db2.gz AWLIBGRRVPCQMP-INIZCTEOSA-N 0 0 458.190 3.858 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036307659 526814735 /nfs/dbraw/zinc/81/47/35/526814735.db2.gz VODICKRBOLSNKG-HXKBJWFLSA-N 0 0 472.526 3.809 50 5 JHBARN O=C1CN(Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002148932 527004922 /nfs/dbraw/zinc/00/49/22/527004922.db2.gz VHNGMPJSBOXGEO-JYFHCDHNSA-N 0 0 466.497 3.961 50 5 biogenic JHBARN O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002616405 527080540 /nfs/dbraw/zinc/08/05/40/527080540.db2.gz KUWKZJAPQJVCIR-UHFFFAOYSA-N 0 0 463.475 3.543 50 5 JHBARN O=[N+]([O-])c1ccc(CN2CCc3nc(N4CCOCC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755720 527351088 /nfs/dbraw/zinc/35/10/88/527351088.db2.gz HIEUYHUPZHDKCL-UHFFFAOYSA-N 0 0 465.485 3.711 50 5 JHBARN O=c1c(-c2cccc(Br)c2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-] ZINC000016293731 527449041 /nfs/dbraw/zinc/44/90/41/527449041.db2.gz XNIRLDFIRRDNSQ-UHFFFAOYSA-N 0 0 468.263 3.601 50 5 JHBARN CCN1CCN(C(=O)c2ccccc2CSc2nnc(C)n2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096290926 535644411 /nfs/dbraw/zinc/64/44/11/535644411.db2.gz XBVHIEALXAUELO-UHFFFAOYSA-N 0 0 466.567 3.554 50 5 JHBARN CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291137 535997762 /nfs/dbraw/zinc/99/77/62/535997762.db2.gz MYQHNIFYWFDSJF-UHFFFAOYSA-N 0 0 480.594 3.943 50 5 JHBARN COc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1 ZINC000000656983 553736870 /nfs/dbraw/zinc/73/68/70/553736870.db2.gz KFCQTKGBVSPXER-UHFFFAOYSA-N 0 0 461.272 3.872 50 5 JHBARN CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccc(C)cc1 ZINC000000698093 553760532 /nfs/dbraw/zinc/76/05/32/553760532.db2.gz XXXYWGGUVGHSOP-UHFFFAOYSA-N 0 0 495.605 3.666 50 5 JHBARN COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 ZINC000002122016 554056273 /nfs/dbraw/zinc/05/62/73/554056273.db2.gz PLQFTTGMXHICJM-UHFFFAOYSA-N 0 0 462.491 3.773 50 5 JHBARN Cc1nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c(=O)n1C[C@@H]1CCCO1 ZINC000002247754 554112760 /nfs/dbraw/zinc/11/27/60/554112760.db2.gz REHIOSBRHDPRSW-KRWDZBQOSA-N 0 0 469.501 3.559 50 5 JHBARN COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc([N+](=O)[O-])cc5C)cc4)nc3c2c1C ZINC000002799571 554352477 /nfs/dbraw/zinc/35/24/77/554352477.db2.gz XBIRYVIZDDMKPU-UHFFFAOYSA-N 0 0 463.479 3.562 50 5 JHBARN Cc1nn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c(C)c1[N+](=O)[O-] ZINC000002800562 554353249 /nfs/dbraw/zinc/35/32/49/554353249.db2.gz UMPOKTSLEXGMNG-UHFFFAOYSA-N 0 0 465.477 3.900 50 5 JHBARN COc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000002844520 554375146 /nfs/dbraw/zinc/37/51/46/554375146.db2.gz ROXKLPBKTQYBMU-UHFFFAOYSA-N 0 0 455.492 3.746 50 5 JHBARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-] ZINC000002991386 554421042 /nfs/dbraw/zinc/42/10/42/554421042.db2.gz PWKPCYIWPJJYRK-UHFFFAOYSA-N 0 0 454.464 3.966 50 5 aggregator JHBARN CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000006088645 554503503 /nfs/dbraw/zinc/50/35/03/554503503.db2.gz TXZJIHYHBQIRQC-UHFFFAOYSA-N 0 0 469.475 3.825 50 5 JHBARN CCCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C ZINC000008442715 554592333 /nfs/dbraw/zinc/59/23/33/554592333.db2.gz PWWYNGRCOSORLW-UHFFFAOYSA-N 0 0 486.934 3.895 50 5 JHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)cc1 ZINC000008601901 554603158 /nfs/dbraw/zinc/60/31/58/554603158.db2.gz IPGPGSFGDXIACU-LJQANCHMSA-N 0 0 462.325 3.953 50 5 aggregator JHBARN CCCCn1c2nc(-c3cc([N+](=O)[O-])ccc3Cl)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000008744933 554648061 /nfs/dbraw/zinc/64/80/61/554648061.db2.gz NQNDGJOOIOMTBS-UHFFFAOYSA-N 0 0 453.886 3.963 50 5 JHBARN Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c([N+](=O)[O-])cc1C ZINC000008948580 554833758 /nfs/dbraw/zinc/83/37/58/554833758.db2.gz PVOCINNOFPWLBI-XMMPIXPASA-N 0 0 452.511 3.915 50 5 JHBARN Nc1nc(N)nc(CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)n1 ZINC000008965765 554840854 /nfs/dbraw/zinc/84/08/54/554840854.db2.gz VBWXSPLQOHPNDM-UHFFFAOYSA-N 0 0 462.417 3.594 50 5 JHBARN O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009064667 554883107 /nfs/dbraw/zinc/88/31/07/554883107.db2.gz DPVLFOVPYZZMCK-UHFFFAOYSA-N 0 0 464.345 3.869 50 5 JHBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NC(=O)NCc1ccco1 ZINC000009127695 554923096 /nfs/dbraw/zinc/92/30/96/554923096.db2.gz FUZNOPFXALNODT-UHFFFAOYSA-N 0 0 469.454 3.784 50 5 JHBARN Cc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 ZINC000009127932 554923797 /nfs/dbraw/zinc/92/37/97/554923797.db2.gz XWPAYEILPOBRNB-LIRRHRJNSA-N 0 0 461.902 3.881 50 5 JHBARN O=[N+]([O-])c1ccc(NCCc2ccc(Cl)cc2Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009157536 554946956 /nfs/dbraw/zinc/94/69/56/554946956.db2.gz JOFFAJHLYAVVDW-UHFFFAOYSA-N 0 0 460.339 3.577 50 5 JHBARN CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000009191364 554963691 /nfs/dbraw/zinc/96/36/91/554963691.db2.gz HJIMKDBJRTYDEA-AWEZNQCLSA-N 0 0 467.931 3.686 50 5 JHBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1 ZINC000009354401 555118354 /nfs/dbraw/zinc/11/83/54/555118354.db2.gz QWHMJJAQIVFPNJ-BUHFOSPRSA-N 0 0 480.440 3.628 50 5 JHBARN O=C1N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000009354433 555118421 /nfs/dbraw/zinc/11/84/21/555118421.db2.gz QPTLBAXNYGFGCH-WAOWUJCRSA-N 0 0 475.379 3.959 50 5 JHBARN CCOC(=O)C1=C(C)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2[C@@H]1c1cccnc1 ZINC000009393870 555157234 /nfs/dbraw/zinc/15/72/34/555157234.db2.gz RAWRFCOHQZNWNH-GOSISDBHSA-N 0 0 479.518 3.760 50 5 JHBARN COc1cc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc(OC)c1OC ZINC000009404490 555162875 /nfs/dbraw/zinc/16/28/75/555162875.db2.gz QGKWMEOKEQYGIH-UHFFFAOYSA-N 0 0 456.480 3.805 50 5 JHBARN O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000009466919 555243574 /nfs/dbraw/zinc/24/35/74/555243574.db2.gz IKBOMELBFRSCJL-HXUWFJFHSA-N 0 0 477.864 3.929 50 5 JHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(SC(F)F)cc1 ZINC000009469943 555253549 /nfs/dbraw/zinc/25/35/49/555253549.db2.gz WAGXLCZBQFJAEW-UHFFFAOYSA-N 0 0 467.450 3.542 50 5 JHBARN COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009493348 555275118 /nfs/dbraw/zinc/27/51/18/555275118.db2.gz CAPPJXHESBLJOF-UHFFFAOYSA-N 0 0 477.473 3.970 50 5 JHBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009495308 555279740 /nfs/dbraw/zinc/27/97/40/555279740.db2.gz WJVYQFWFGOMZSP-FQEVSTJZSA-N 0 0 488.562 3.608 50 5 JHBARN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cc(C)ccc1C ZINC000009510110 555299015 /nfs/dbraw/zinc/29/90/15/555299015.db2.gz CZZVMFARLBUTJI-GOSISDBHSA-N 0 0 493.969 3.898 50 5 JHBARN CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000009540697 555333916 /nfs/dbraw/zinc/33/39/16/555333916.db2.gz YVUGKXOSISLWAH-UHFFFAOYSA-N 0 0 468.598 3.988 50 5 JHBARN Cc1c(Nc2cc(N3CCC[C@@H](C)C3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000013143483 555340971 /nfs/dbraw/zinc/34/09/71/555340971.db2.gz ISNDZBHOIDJLRT-CQSZACIVSA-N 0 0 463.498 3.909 50 5 JHBARN CC(C)OC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C[C@H](C)CC2 ZINC000013147852 555347653 /nfs/dbraw/zinc/34/76/53/555347653.db2.gz UIHFZYPZJZYORH-LLVKDONJSA-N 0 0 450.469 3.735 50 5 JHBARN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000009581336 555387977 /nfs/dbraw/zinc/38/79/77/555387977.db2.gz FVTHGYWIHTYKAA-UHFFFAOYSA-N 0 0 463.833 3.785 50 5 JHBARN CC[C@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583196 555390770 /nfs/dbraw/zinc/39/07/70/555390770.db2.gz PPDXFQCDXGWRMX-KRWDZBQOSA-N 0 0 472.502 3.553 50 5 JHBARN CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583199 555390837 /nfs/dbraw/zinc/39/08/37/555390837.db2.gz PPDXFQCDXGWRMX-QGZVFWFLSA-N 0 0 472.502 3.553 50 5 JHBARN Cc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Cl)cc3)s2)cc1[N+](=O)[O-] ZINC000013371505 555392346 /nfs/dbraw/zinc/39/23/46/555392346.db2.gz HRJDYNJLQDSUKZ-UHFFFAOYSA-N 0 0 466.928 3.677 50 5 JHBARN COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc(C)c1OC ZINC000009614301 555450728 /nfs/dbraw/zinc/45/07/28/555450728.db2.gz AMXAWWGILYBAHK-UHFFFAOYSA-N 0 0 479.537 3.685 50 5 JHBARN CC(C)CCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2c1=O ZINC000013527554 555487766 /nfs/dbraw/zinc/48/77/66/555487766.db2.gz POSBZMIWQGBEJZ-UHFFFAOYSA-N 0 0 472.885 3.800 50 5 JHBARN C[C@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1nc2ccccc2n1C(F)F ZINC000009800049 555516321 /nfs/dbraw/zinc/51/63/21/555516321.db2.gz CYQVRTDHGWVFEE-OAHLLOKOSA-N 0 0 458.469 3.975 50 5 JHBARN COc1cc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000013584450 555522181 /nfs/dbraw/zinc/52/21/81/555522181.db2.gz PTMVLRHQRXWAKO-QGOAFFKASA-N 0 0 481.461 3.932 50 5 JHBARN CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000010021763 555597114 /nfs/dbraw/zinc/59/71/14/555597114.db2.gz ADUOZIXTWLDSRS-UHFFFAOYSA-N 0 0 467.931 3.686 50 5 JHBARN COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3ccc([N+](=O)[O-])n3)n2)cc1OC ZINC000013960736 555664671 /nfs/dbraw/zinc/66/46/71/555664671.db2.gz UHGJAEPAIWEGST-UHFFFAOYSA-N 0 0 465.466 3.862 50 5 JHBARN CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000014017113 555671422 /nfs/dbraw/zinc/67/14/22/555671422.db2.gz XHCYAMBHLYYEMA-DEOSSOPVSA-N 0 0 466.494 3.764 50 5 JHBARN Cn1ccnc1[C@H](NC(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)c1ccccc1 ZINC000010320789 555682868 /nfs/dbraw/zinc/68/28/68/555682868.db2.gz IHIDZQYSCDULGR-OAQYLSRUSA-N 0 0 450.495 3.688 50 5 JHBARN CCOC(=O)c1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC000010854947 555743590 /nfs/dbraw/zinc/74/35/90/555743590.db2.gz RCQGKSKRGVRBMZ-UHFFFAOYSA-N 0 0 455.250 3.552 50 5 JHBARN Cc1cnc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)cn1 ZINC000011480778 555783458 /nfs/dbraw/zinc/78/34/58/555783458.db2.gz SHRNSRXMMWUVMX-SFHVURJKSA-N 0 0 471.267 3.993 50 5 JHBARN O=c1/c(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)sc2nc(-c3ccncc3)nn12 ZINC000015228545 555888138 /nfs/dbraw/zinc/88/81/38/555888138.db2.gz MJQITARJAIMIOU-NDENLUEZSA-N 0 0 491.916 3.901 50 5 JHBARN COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000022288832 555917884 /nfs/dbraw/zinc/91/78/84/555917884.db2.gz BXGIQQBMIRCTJN-UHFFFAOYSA-N 0 0 495.623 3.755 50 5 JHBARN CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000022364423 555925942 /nfs/dbraw/zinc/92/59/42/555925942.db2.gz LHCWAYRSWXFEAU-UHFFFAOYSA-N 0 0 460.512 3.624 50 5 JHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl ZINC000012376829 555964742 /nfs/dbraw/zinc/96/47/42/555964742.db2.gz CTENHTQQZMQJFB-UHFFFAOYSA-N 0 0 459.911 3.760 50 5 JHBARN CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000022997395 555996999 /nfs/dbraw/zinc/99/69/99/555996999.db2.gz SYAXNFFXXSJEGL-UHFFFAOYSA-N 0 0 460.512 3.565 50 5 JHBARN CC1CCN(S(=O)(=O)c2ccc(N3CCC([C@H](O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000012554201 556038186 /nfs/dbraw/zinc/03/81/86/556038186.db2.gz WLWXJPDMYZTJKH-XMMPIXPASA-N 0 0 473.595 3.965 50 5 JHBARN CC(=O)N1CCN(c2ccc(C(=O)N(C)Cc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])CC1 ZINC000012556191 556042236 /nfs/dbraw/zinc/04/22/36/556042236.db2.gz ITWCSWJIQQUSSI-UHFFFAOYSA-N 0 0 464.444 3.554 50 5 JHBARN Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H](C(C)C)N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012557240 556044868 /nfs/dbraw/zinc/04/48/68/556044868.db2.gz VZIKTNSIXAZEHC-HSZRJFAPSA-N 0 0 476.599 3.781 50 5 JHBARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C1 ZINC000012557998 556046824 /nfs/dbraw/zinc/04/68/24/556046824.db2.gz PQLZITQHAQZBGZ-KOSHJBKYSA-N 0 0 473.595 3.965 50 5 JHBARN Cc1ccc([C@H](CNC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)N2CCOCC2)o1 ZINC000012558065 556047068 /nfs/dbraw/zinc/04/70/68/556047068.db2.gz KPHDGGVUNGEHRP-QFIPXVFZSA-N 0 0 456.543 3.536 50 5 JHBARN C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(-n4ncc5ccc([N+](=O)[O-])cc54)c23)C1 ZINC000023424447 556052884 /nfs/dbraw/zinc/05/28/84/556052884.db2.gz ORZMXGIVLXYEPB-AWEZNQCLSA-N 0 0 464.551 3.895 50 5 JHBARN O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012565267 556062171 /nfs/dbraw/zinc/06/21/71/556062171.db2.gz LLWYBMGYXMPODP-GOSISDBHSA-N 0 0 480.468 3.765 50 5 JHBARN O=C(NC(=S)Nc1ccc2c3c(cccc31)CC2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012860690 556119323 /nfs/dbraw/zinc/11/93/23/556119323.db2.gz GYBKATDIIDLWBX-UHFFFAOYSA-N 0 0 462.531 3.810 50 5 JHBARN COc1cc2nc3c(NS(=O)(=O)c4ccc(C)cc4)nc4ccccc4n3c(=O)c2cc1OC ZINC000016956624 556187523 /nfs/dbraw/zinc/18/75/23/556187523.db2.gz NPIQGCAZYLRDTL-UHFFFAOYSA-N 0 0 476.514 3.522 50 5 JHBARN 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COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 ZINC000002985262 554419378 /nfs/dbraw/zinc/41/93/78/554419378.db2.gz RIRZNWMQVZUBNP-UHFFFAOYSA-N 0 0 462.491 3.773 50 5 JHBARN N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000006174312 554514433 /nfs/dbraw/zinc/51/44/33/554514433.db2.gz QLHJQNXXGKSYLT-UHFFFAOYSA-N 0 0 490.972 3.858 50 5 JHBARN O=C(CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccccc1 ZINC000006296915 554528476 /nfs/dbraw/zinc/52/84/76/554528476.db2.gz YYOAIVDCDCONKA-UHFFFAOYSA-N 0 0 496.570 3.633 50 5 JHBARN COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nnc2-c2ccncc2)cc1 ZINC000008445739 554595295 /nfs/dbraw/zinc/59/52/95/554595295.db2.gz JTDSUSFJWGJAAR-UHFFFAOYSA-N 0 0 492.517 3.986 50 5 JHBARN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 ZINC000008995550 554856054 /nfs/dbraw/zinc/85/60/54/554856054.db2.gz MZYOIRGGXOFCAS-IBGZPJMESA-N 0 0 458.467 3.823 50 5 JHBARN O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc2c(ccc3ccccc32)oc1=O ZINC000009090356 554891174 /nfs/dbraw/zinc/89/11/74/554891174.db2.gz VVYPZKUGMMXRJX-UHFFFAOYSA-N 0 0 498.944 3.873 50 5 JHBARN O=C(COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)NCc1ccco1 ZINC000009127465 554922435 /nfs/dbraw/zinc/92/24/35/554922435.db2.gz NSFKBXOHLSYWQE-UHFFFAOYSA-N 0 0 499.435 3.615 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)c1=NC(=O)c1ccc(C)cc1 ZINC000009222321 554991100 /nfs/dbraw/zinc/99/11/00/554991100.db2.gz SVCAMERHQQALKG-UHFFFAOYSA-N 0 0 472.545 3.840 50 5 JHBARN C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000009226701 554999573 /nfs/dbraw/zinc/99/95/73/554999573.db2.gz PKAHBBAAJUNENL-KRWDZBQOSA-N 0 0 469.519 3.522 50 5 JHBARN C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 ZINC000009226675 554999576 /nfs/dbraw/zinc/99/95/76/554999576.db2.gz XELDTUQAGMCXAI-QGZVFWFLSA-N 0 0 469.519 3.822 50 5 JHBARN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc1C ZINC000009289091 555063140 /nfs/dbraw/zinc/06/31/40/555063140.db2.gz ZXQQOBMQARBWKB-UHFFFAOYSA-N 0 0 460.493 3.923 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000009312373 555088560 /nfs/dbraw/zinc/08/85/60/555088560.db2.gz REYINSAEJLLHPS-CBPXPLCBSA-N 0 0 475.501 3.734 50 5 JHBARN CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C ZINC000009328797 555099599 /nfs/dbraw/zinc/09/95/99/555099599.db2.gz KBWGOMYAPSFFFK-IBGZPJMESA-N 0 0 469.523 3.871 50 5 JHBARN COC(=O)c1cc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OC ZINC000009349120 555115552 /nfs/dbraw/zinc/11/55/52/555115552.db2.gz DCILYQPJIXOPIJ-UHFFFAOYSA-N 0 0 455.389 3.527 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O ZINC000009355992 555120799 /nfs/dbraw/zinc/12/07/99/555120799.db2.gz BCXFWELEHYEEOK-UHFFFAOYSA-N 0 0 485.518 3.587 50 5 JHBARN 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O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009671214 555389913 /nfs/dbraw/zinc/38/99/13/555389913.db2.gz QIVVCWMDIALVFI-UHFFFAOYSA-N 0 0 468.491 3.578 50 5 JHBARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C)cc1 ZINC000009631118 555459612 /nfs/dbraw/zinc/45/96/12/555459612.db2.gz PVIKHEIJZTUQNH-UHFFFAOYSA-N 0 0 483.502 3.924 50 5 JHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000019853600 555512063 /nfs/dbraw/zinc/51/20/63/555512063.db2.gz YYXPXZJZTCAHBJ-UHFFFAOYSA-N 0 0 453.520 3.894 50 5 JHBARN COc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccccc1 ZINC000019889999 555529533 /nfs/dbraw/zinc/52/95/33/555529533.db2.gz WSOCKDRGZWDAIT-UHFFFAOYSA-N 0 0 497.573 3.689 50 5 JHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN21 ZINC000013607368 555531534 /nfs/dbraw/zinc/53/15/34/555531534.db2.gz IAXLBQNFSIAZQD-JPYYHWIRSA-N 0 0 484.512 3.907 50 5 JHBARN O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2 ZINC000013759166 555612273 /nfs/dbraw/zinc/61/22/73/555612273.db2.gz KEMMLRHVBGJNKF-UHFFFAOYSA-N 0 0 499.327 3.626 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013777732 555617154 /nfs/dbraw/zinc/61/71/54/555617154.db2.gz LVEVNSILPXFQHJ-VXNXHJTFSA-N 0 0 489.484 3.972 50 5 JHBARN COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000013786262 555618979 /nfs/dbraw/zinc/61/89/79/555618979.db2.gz JQXIKWXARFCYJB-BUUDZMLXSA-N 0 0 469.538 3.919 50 5 JHBARN O=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3nncn3c2c1 ZINC000020177257 555682786 /nfs/dbraw/zinc/68/27/86/555682786.db2.gz WHGIXRMLVXCRLS-UHFFFAOYSA-N 0 0 479.500 3.743 50 5 JHBARN COc1ccccc1N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000020177613 555683459 /nfs/dbraw/zinc/68/34/59/555683459.db2.gz FUOIWXYXCYVKHP-UHFFFAOYSA-N 0 0 465.554 3.688 50 5 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O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 ZINC000016677467 526704479 /nfs/dbraw/zinc/70/44/79/526704479.db2.gz VGKQZWBPRVGZSA-UHFFFAOYSA-N 0 0 485.587 3.840 50 5 JHBARN O=C(c1ccccc1)N1CCCC[C@H]1[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000008753616 526793285 /nfs/dbraw/zinc/79/32/85/526793285.db2.gz PQEKZTNHBDMRHE-KNQAVFIVSA-N 0 0 457.552 3.690 50 5 JHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)cs1 ZINC000020427680 527081942 /nfs/dbraw/zinc/08/19/42/527081942.db2.gz CEVAJFVRVCRLHH-UHFFFAOYSA-N 0 0 454.331 3.945 50 5 JHBARN O=C(Nc1ccc(Br)c2cccnc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008659874 527155201 /nfs/dbraw/zinc/15/52/01/527155201.db2.gz DPFPOYAJCNAOKL-UHFFFAOYSA-N 0 0 457.284 3.994 50 5 JHBARN O=[N+]([O-])c1ccc(-c2noc([C@@H](Cc3ccccc3)NC[C@@H](O)COc3ccccc3)n2)cc1 ZINC000036155097 527344905 /nfs/dbraw/zinc/34/49/05/527344905.db2.gz OROCAKIWSKKCDK-FYYLOGMGSA-N 0 0 460.490 3.958 50 5 JHBARN O=[N+]([O-])c1ccsc1N1CCS(=NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000008648432 527408825 /nfs/dbraw/zinc/40/88/25/527408825.db2.gz MAQBDRBSLPUIKB-UHFFFAOYSA-N 0 0 454.382 3.974 50 5 JHBARN O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1)Nc1ccc(F)cc1 ZINC000000676414 553750111 /nfs/dbraw/zinc/75/01/11/553750111.db2.gz KVGCACKSZAWTCD-GOSISDBHSA-N 0 0 457.487 3.902 50 5 JHBARN Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(Br)cc1[N+](=O)[O-] ZINC000000777927 553778224 /nfs/dbraw/zinc/77/82/24/553778224.db2.gz GCYOWFYHKYCAKB-UHFFFAOYSA-N 0 0 486.063 3.969 50 5 JHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 ZINC000000854554 553799781 /nfs/dbraw/zinc/79/97/81/553799781.db2.gz YQUXBPGCWNDISL-UHFFFAOYSA-N 0 0 459.911 3.760 50 5 JHBARN Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cccc1[N+](=O)[O-] ZINC000001183547 553929900 /nfs/dbraw/zinc/92/99/00/553929900.db2.gz PYRVGWXLYMMLBF-UHFFFAOYSA-N 0 0 450.455 3.903 50 5 JHBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1 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CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000035706611 569707520 /nfs/dbraw/zinc/70/75/20/569707520.db2.gz ADIASHIVIWGKBQ-FQEVSTJZSA-N 0 0 452.467 3.770 50 5 JHBARN CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000035828134 569712718 /nfs/dbraw/zinc/71/27/18/569712718.db2.gz PFPUIGUNWPTKRQ-XZLZDHACSA-N 0 0 471.469 3.699 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000035877175 569719747 /nfs/dbraw/zinc/71/97/47/569719747.db2.gz SVAIFRRTLZBRDN-MTQWNXOMSA-N 0 0 490.516 3.948 50 5 JHBARN CC[C@@H](C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C ZINC000096203630 569737676 /nfs/dbraw/zinc/73/76/76/569737676.db2.gz FBNIDUCCFULTMC-CQSZACIVSA-N 0 0 495.602 3.862 50 5 JHBARN CC[C@@H](C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000096203666 569737764 /nfs/dbraw/zinc/73/77/64/569737764.db2.gz QXVIEEPQRYCTQE-CYBMUJFWSA-N 0 0 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DPPBXRDGUBZQIY-UHFFFAOYSA-N 0 0 489.575 3.967 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000103529760 569835853 /nfs/dbraw/zinc/83/58/53/569835853.db2.gz JODXSVQUIIKLOV-KEZOAJOQSA-N 0 0 480.480 3.623 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000103558515 569836275 /nfs/dbraw/zinc/83/62/75/569836275.db2.gz HUEUWSZIHWJRGY-SSUZURRFSA-N 0 0 493.519 3.906 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000137523016 569865001 /nfs/dbraw/zinc/86/50/01/569865001.db2.gz GOQVYQHWNBCKBV-RBZQAINGSA-N 0 0 489.484 3.659 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000230099675 570044778 /nfs/dbraw/zinc/04/47/78/570044778.db2.gz VRLKJAQZVVFGMN-APDHKMKFSA-N 0 0 490.516 3.948 50 5 JHBARN CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000245238300 570057510 /nfs/dbraw/zinc/05/75/10/570057510.db2.gz IXRADQRZNYVFFZ-WIRSXHRWSA-N 0 0 498.586 3.510 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@H]23)C1O ZINC000248085805 570073772 /nfs/dbraw/zinc/07/37/72/570073772.db2.gz FIJHVXBCEJWKML-OLKYXYMISA-N 0 0 498.470 3.804 50 5 JHBARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000000975932 193994698 /nfs/dbraw/zinc/99/46/98/193994698.db2.gz LXWCFMHTFKILLV-QGZVFWFLSA-N 0 0 461.272 3.633 50 5 JHBARN CCCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1=O ZINC000001079449 194019973 /nfs/dbraw/zinc/01/99/73/194019973.db2.gz DVDDWMPVFNUWTK-FQEVSTJZSA-N 0 0 463.284 3.583 50 5 JHBARN COC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)cc1 ZINC000001205428 194069731 /nfs/dbraw/zinc/06/97/31/194069731.db2.gz PLNYCRNHSYLNKQ-RCCKNPSSSA-N 0 0 475.457 3.800 50 5 JHBARN O=C(Nc1ccccc1)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001423271 194118243 /nfs/dbraw/zinc/11/82/43/194118243.db2.gz JAJRWYWNRQRNGJ-OAQYLSRUSA-N 0 0 481.486 3.706 50 5 JHBARN CC(C)OCCCN1CC(=O)N2[C@H](c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002147982 194157729 /nfs/dbraw/zinc/15/77/29/194157729.db2.gz IXEHLVFPWLHLSR-WIOPSUGQSA-N 0 0 476.533 3.576 50 5 biogenic JHBARN Cn1cnnc1Sc1ccc(C(=O)OCC(=O)c2ccccc2Br)cc1[N+](=O)[O-] ZINC000003256555 194253691 /nfs/dbraw/zinc/25/36/91/194253691.db2.gz YXSFAYCYGJMADY-UHFFFAOYSA-N 0 0 477.296 3.677 50 5 JHBARN CNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)ccc1Cl ZINC000003420265 194318398 /nfs/dbraw/zinc/31/83/98/194318398.db2.gz WFSCMFGULGUTKT-UHFFFAOYSA-N 0 0 457.891 3.865 50 5 JHBARN Cc1ccc(F)cc1NC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003432566 194322939 /nfs/dbraw/zinc/32/29/39/194322939.db2.gz XKRZVPHYINMCBD-UHFFFAOYSA-N 0 0 488.449 3.606 50 5 JHBARN Cc1sc2nc(CS[C@@H](C)C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)[nH]c(=O)c2c1C ZINC000003450881 194328975 /nfs/dbraw/zinc/32/89/75/194328975.db2.gz UGGCLOIMMSWMON-LBPRGKRZSA-N 0 0 491.547 3.741 50 5 JHBARN C[C@H](Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004081308 194375823 /nfs/dbraw/zinc/37/58/23/194375823.db2.gz KASPYCRTARDVTC-LXGFQCHUSA-N 0 0 462.616 3.693 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccnc1 ZINC000004733680 194394645 /nfs/dbraw/zinc/39/46/45/194394645.db2.gz SRJGRAOUSGJPQR-XZOQPEGZSA-N 0 0 492.488 3.565 50 5 JHBARN O=C([C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004789304 194399564 /nfs/dbraw/zinc/39/95/64/194399564.db2.gz AHAZYENPBUMNHM-UIOOFZCWSA-N 0 0 482.540 3.780 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000009424575 194766509 /nfs/dbraw/zinc/76/65/09/194766509.db2.gz BAWJXRHKMDLBLH-YCAMKHIRSA-N 0 0 471.513 3.996 50 5 JHBARN O=C(Cn1c2c3ccccc3oc2c(=O)n(-c2ccc(F)cc2)c1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009603305 194806438 /nfs/dbraw/zinc/80/64/38/194806438.db2.gz DYTVZTRSEPYXQV-UHFFFAOYSA-N 0 0 474.404 3.585 50 5 JHBARN Cc1ccc(NC(=O)C(=O)NCCCC[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000009434584 194781413 /nfs/dbraw/zinc/78/14/13/194781413.db2.gz VTPGLTWROFZRQK-IBGZPJMESA-N 0 0 466.538 3.681 50 5 JHBARN Cc1c(NS(=O)(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009703658 194901099 /nfs/dbraw/zinc/90/10/99/194901099.db2.gz PATMEPKTWPXARG-IAGOWNOFSA-N 0 0 499.593 3.676 50 5 JHBARN CCCOC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000009907829 195018498 /nfs/dbraw/zinc/01/84/98/195018498.db2.gz MHHWCJPVZIKVKQ-UHFFFAOYSA-N 0 0 482.537 3.851 50 5 JHBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020646323 195194916 /nfs/dbraw/zinc/19/49/16/195194916.db2.gz RTSIBTOAKGOIAP-UHFFFAOYSA-N 0 0 479.496 3.872 50 5 JHBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2ncnc(N3CCCCC3)c12 ZINC000020756857 195215908 /nfs/dbraw/zinc/21/59/08/195215908.db2.gz WXWQSSTYFDHJNY-UHFFFAOYSA-N 0 0 466.567 3.861 50 5 JHBARN CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C)cc2)C3=O)C1 ZINC000020760135 195217480 /nfs/dbraw/zinc/21/74/80/195217480.db2.gz VLSGVHCPTCTMQE-QGZVFWFLSA-N 0 0 464.522 3.789 50 5 JHBARN Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000020852514 195231432 /nfs/dbraw/zinc/23/14/32/195231432.db2.gz OKBQRPBKVJPYFX-UHFFFAOYSA-N 0 0 494.529 3.901 50 5 JHBARN COc1cc(OC)c([C@@H]2OC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1Br ZINC000021090727 195274575 /nfs/dbraw/zinc/27/45/75/195274575.db2.gz CTRYDGNVIIGDFO-SFHVURJKSA-N 0 0 450.245 3.614 50 5 JHBARN O=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000021393062 195300698 /nfs/dbraw/zinc/30/06/98/195300698.db2.gz FPVHBYKWOXXQHP-UHFFFAOYSA-N 0 0 457.840 3.813 50 5 JHBARN O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000021533498 195310220 /nfs/dbraw/zinc/31/02/20/195310220.db2.gz GQDPPMRMBJGNLD-UHFFFAOYSA-N 0 0 478.383 3.857 50 5 JHBARN O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000058162965 195369875 /nfs/dbraw/zinc/36/98/75/195369875.db2.gz XHRHEOTZYVPAHW-MRXNPFEDSA-N 0 0 462.441 3.989 50 5 JHBARN COc1cc(-c2noc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)cc(OC)c1OC ZINC000096294033 130048628 /nfs/dbraw/zinc/04/86/28/130048628.db2.gz JTVQVHFZLLKHCS-SFHVURJKSA-N 0 0 456.455 3.798 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cc3ccccc3o2)c([N+](=O)[O-])c1 ZINC000014279928 520808465 /nfs/dbraw/zinc/80/84/65/520808465.db2.gz UCAPLNMGXHXTIC-HNNXBMFYSA-N 0 0 475.523 3.628 50 5 JHBARN CCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000016682149 521262081 /nfs/dbraw/zinc/26/20/81/521262081.db2.gz QYJCUVUUALSSJZ-RPBOFIJWSA-N 0 0 460.486 3.879 50 5 JHBARN COc1cc(C(=O)N2CCN(C(=O)C(C)C)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000017701658 522079554 /nfs/dbraw/zinc/07/95/54/522079554.db2.gz AVUJRNRANAXKGY-UHFFFAOYSA-N 0 0 461.902 3.990 50 5 JHBARN COc1cc(COC(=O)[C@H](CCSC)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1OC(F)F ZINC000014022269 522497155 /nfs/dbraw/zinc/49/71/55/522497155.db2.gz WEAZFQQQNCQTBV-HNNXBMFYSA-N 0 0 484.477 3.800 50 5 JHBARN COc1cc(COC(=O)[C@H](CCSC)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(F)F ZINC000023297310 522498179 /nfs/dbraw/zinc/49/81/79/522498179.db2.gz IUGNLHIHLRWFDM-INIZCTEOSA-N 0 0 484.477 3.800 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 ZINC000016676187 522973458 /nfs/dbraw/zinc/97/34/58/522973458.db2.gz TZVGWMOFLVBFOY-IUXPMGMMSA-N 0 0 499.302 3.791 50 5 JHBARN COc1ccc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)c([N+](=O)[O-])c1 ZINC000016215688 523127438 /nfs/dbraw/zinc/12/74/38/523127438.db2.gz DNNYFUDUQWAZGZ-IUXPMGMMSA-N 0 0 499.302 3.791 50 5 JHBARN 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O=C(Nc1ccc(I)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008904612 527221485 /nfs/dbraw/zinc/22/14/85/527221485.db2.gz NQCRJUFMVDUBOG-UHFFFAOYSA-N 0 0 487.681 3.942 50 5 JHBARN O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1nnc2ccc(C(F)(F)F)cn21 ZINC000014809670 527358953 /nfs/dbraw/zinc/35/89/53/527358953.db2.gz UCZFMYAKSZPKRP-UHFFFAOYSA-N 0 0 451.408 3.533 50 5 JHBARN O=[N+]([O-])c1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccc(Cl)cc2)cc1 ZINC000047146358 527377758 /nfs/dbraw/zinc/37/77/58/527377758.db2.gz VIFIMDYGAJUMBW-UHFFFAOYSA-N 0 0 457.899 3.520 50 5 JHBARN O=C(Nc1ccccc1[N+](=O)[O-])C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000016392870 527436749 /nfs/dbraw/zinc/43/67/49/527436749.db2.gz PDENQXARCXJOIY-UHFFFAOYSA-N 0 0 465.531 3.956 50 5 JHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N(C)CCC)nn1C(C)(C)C ZINC000096203678 535179405 /nfs/dbraw/zinc/17/94/05/535179405.db2.gz WNSJGRFRYITKOZ-UHFFFAOYSA-N 0 0 495.602 3.817 50 5 JHBARN 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O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013540845 555488943 /nfs/dbraw/zinc/48/89/43/555488943.db2.gz ATMIMTQWQRBXKU-DEJKCJRPSA-N 0 0 472.526 3.809 50 5 JHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000013591743 555526178 /nfs/dbraw/zinc/52/61/78/555526178.db2.gz AFPXBVCNGJEGMX-UVWWXKGLSA-N 0 0 457.486 3.979 50 5 JHBARN O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 ZINC000009971894 555570539 /nfs/dbraw/zinc/57/05/39/555570539.db2.gz SXYQWJNVQPLPAL-UHFFFAOYSA-N 0 0 477.590 3.945 50 5 JHBARN Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(Cl)c1 ZINC000009985890 555584830 /nfs/dbraw/zinc/58/48/30/555584830.db2.gz OANZLAGGNCEAKV-UHFFFAOYSA-N 0 0 467.931 3.667 50 5 JHBARN O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2ccccc2Br)CC1 ZINC000020028675 555604102 /nfs/dbraw/zinc/60/41/02/555604102.db2.gz ZDIXAKYRAGGCNI-UHFFFAOYSA-N 0 0 484.354 3.560 50 5 JHBARN CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@H]1c1ccccc1 ZINC000013842516 555631781 /nfs/dbraw/zinc/63/17/81/555631781.db2.gz CVEMJILOHWSCIO-XXBNENTESA-N 0 0 450.520 3.951 50 5 JHBARN O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000020100712 555633807 /nfs/dbraw/zinc/63/38/07/555633807.db2.gz IDCIXOYEJGDDBX-UHFFFAOYSA-N 0 0 459.890 3.719 50 5 JHBARN Cc1[nH]nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020137810 555661349 /nfs/dbraw/zinc/66/13/49/555661349.db2.gz YISQYTPZGVQYCZ-UHFFFAOYSA-N 0 0 451.552 3.652 50 5 JHBARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2)c(F)c1 ZINC000014080959 555681513 /nfs/dbraw/zinc/68/15/13/555681513.db2.gz BESAHHVCKSYCKQ-UHFFFAOYSA-N 0 0 483.525 3.821 50 5 JHBARN O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000010963797 555749518 /nfs/dbraw/zinc/74/95/18/555749518.db2.gz JXOBSIMZXHDLFO-UHFFFAOYSA-N 0 0 495.513 3.760 50 5 JHBARN O=C(OCCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000011027080 555754941 /nfs/dbraw/zinc/75/49/41/555754941.db2.gz QKYDRODIOMYXTD-SNDHGLFQSA-N 0 0 468.465 3.644 50 5 JHBARN CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)s1 ZINC000015391432 555903026 /nfs/dbraw/zinc/90/30/26/555903026.db2.gz KIMIBXKXRHTHHI-UHFFFAOYSA-N 0 0 482.883 3.523 50 5 JHBARN CC(=O)c1cccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1 ZINC000012380244 555969017 /nfs/dbraw/zinc/96/90/17/555969017.db2.gz NXQNECVMSKEBJS-UHFFFAOYSA-N 0 0 453.476 3.631 50 5 JHBARN COc1ccc2sc(N(CCN3CCOCC3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000022998350 555998270 /nfs/dbraw/zinc/99/82/70/555998270.db2.gz KRMXMBKSMSWKBB-VMPITWQZSA-N 0 0 468.535 3.592 50 5 JHBARN COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000022998681 555998900 /nfs/dbraw/zinc/99/89/00/555998900.db2.gz IBPVICGFGACISE-UHFFFAOYSA-N 0 0 462.553 3.562 50 5 JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCc3nccn3Cc3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000012559029 556049302 /nfs/dbraw/zinc/04/93/02/556049302.db2.gz DCWLRXNRTFRDAD-IBGZPJMESA-N 0 0 483.594 3.915 50 5 JHBARN COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000015945937 556082228 /nfs/dbraw/zinc/08/22/28/556082228.db2.gz OLQNLUPLYIBXGM-UHFFFAOYSA-N 0 0 475.567 3.946 50 5 JHBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1ccccc1 ZINC000015987041 556100977 /nfs/dbraw/zinc/10/09/77/556100977.db2.gz PEMXMCGQBYVHHF-KEZOAJOQSA-N 0 0 465.465 3.993 50 5 JHBARN CC1CCN(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000024271058 556128223 /nfs/dbraw/zinc/12/82/23/556128223.db2.gz XZOGAOXQLGOCAW-UHFFFAOYSA-N 0 0 457.449 3.632 50 5 JHBARN CC(C)NS(=O)(=O)c1ccc(N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1 ZINC000024572693 556136179 /nfs/dbraw/zinc/13/61/79/556136179.db2.gz DHHYHRNFCUSVNW-INIZCTEOSA-N 0 0 489.623 3.774 50 5 JHBARN O=C(CN1CCCN([C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)CC1)N1CCCC1 ZINC000024757647 556150930 /nfs/dbraw/zinc/15/09/30/556150930.db2.gz LEIHSQCPZRTCTH-DEOSSOPVSA-N 0 0 499.999 3.558 50 5 JHBARN CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000013009648 556201015 /nfs/dbraw/zinc/20/10/15/556201015.db2.gz KPGIYNFRJMHRHQ-UHFFFAOYSA-N 0 0 465.959 3.698 50 5 JHBARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc([N+](=O)[O-])cc3OC)s2)cc1 ZINC000017270187 556249208 /nfs/dbraw/zinc/24/92/08/556249208.db2.gz PCNHTHUTQOFBFB-UHFFFAOYSA-N 0 0 478.552 3.886 50 5 JHBARN CC(C)n1c2ccccc2n(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1=S ZINC000013063476 556260115 /nfs/dbraw/zinc/26/01/15/556260115.db2.gz GKLRKANKFGEGJQ-UHFFFAOYSA-N 0 0 475.596 3.625 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 ZINC000026887510 556265177 /nfs/dbraw/zinc/26/51/77/556265177.db2.gz YGTSUAKMYYDKCD-HOTGVXAUSA-N 0 0 469.567 3.919 50 5 JHBARN CCOc1ccc([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000027522967 556287339 /nfs/dbraw/zinc/28/73/39/556287339.db2.gz DHSZVDNNSZRBPK-XZOQPEGZSA-N 0 0 487.468 3.755 50 5 JHBARN COc1ccc(OC)c([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(F)cc2)c1 ZINC000027527656 556289243 /nfs/dbraw/zinc/28/92/43/556289243.db2.gz SEZRVRFFBVATCE-FGZHOGPDSA-N 0 0 491.431 3.504 50 5 JHBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]2C1 ZINC000018247449 556315697 /nfs/dbraw/zinc/31/56/97/556315697.db2.gz RUERPHPBPQRPKR-JSNMRZPZSA-N 0 0 450.447 3.560 50 5 JHBARN CCc1ccc(-c2noc(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])n2)cc1 ZINC000013117814 556329612 /nfs/dbraw/zinc/32/96/12/556329612.db2.gz AYVNLOIVDVMSGF-UHFFFAOYSA-N 0 0 458.496 3.571 50 5 JHBARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000029891450 556360014 /nfs/dbraw/zinc/36/00/14/556360014.db2.gz IXUDPYPMBSPRAL-UHFFFAOYSA-N 0 0 467.503 3.631 50 5 JHBARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000013137109 556367367 /nfs/dbraw/zinc/36/73/67/556367367.db2.gz VCICNQGFWFNXLA-UHFFFAOYSA-N 0 0 455.492 3.989 50 5 JHBARN COc1ccc(Nc2c3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[n+]([O-])n2-c2ccc(OC)cc2)cc1 ZINC000032933590 556549656 /nfs/dbraw/zinc/54/96/56/556549656.db2.gz ZPLUCEZCHGGTDA-UHFFFAOYSA-N 0 0 451.395 3.841 50 5 JHBARN CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2cccc([N+](=O)[O-])c2)C1(C)C ZINC000008443497 569590577 /nfs/dbraw/zinc/59/05/77/569590577.db2.gz XCPXSWDILTVGFP-NEYJZJCJSA-N 0 0 498.586 3.510 50 5 JHBARN COc1cccc(-c2csc(N3C[C@@H](C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1 ZINC000008715724 569596382 /nfs/dbraw/zinc/59/63/82/569596382.db2.gz NHGQAAXWCSIZEV-INIZCTEOSA-N 0 0 481.486 3.506 50 5 JHBARN O=C1S/C(=C/c2ccco2)C(=O)N1CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O ZINC000034745085 569655534 /nfs/dbraw/zinc/65/55/34/569655534.db2.gz LGSBIFDIOTTYPS-MBKDJOQRSA-N 0 0 471.472 3.961 50 5 JHBARN O=C(CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn21)NCc1ccco1 ZINC000065535143 569675757 /nfs/dbraw/zinc/67/57/57/569675757.db2.gz IWZGWCHOFYAHGW-UHFFFAOYSA-N 0 0 460.475 3.854 50 5 JHBARN Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000086131585 569717829 /nfs/dbraw/zinc/71/78/29/569717829.db2.gz DBELOEACZXTAJZ-XMMPIXPASA-N 0 0 494.573 3.590 50 5 JHBARN CC(C)Cc1nc2c(cnn2-c2ccccc2)c(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1 ZINC000035925451 569728785 /nfs/dbraw/zinc/72/87/85/569728785.db2.gz MDVOWNBDHJMJJL-UHFFFAOYSA-N 0 0 485.548 3.885 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000095929371 569730567 /nfs/dbraw/zinc/73/05/67/569730567.db2.gz FXDVYJJTUMOCMX-JOCHJYFZSA-N 0 0 459.462 3.565 50 5 JHBARN COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1)C(=O)C1CCC1 ZINC000035945774 569732987 /nfs/dbraw/zinc/73/29/87/569732987.db2.gz LPCHJBCHELEHRY-FQEVSTJZSA-N 0 0 470.551 3.609 50 5 JHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)C1CCCC1 ZINC000035945914 569733027 /nfs/dbraw/zinc/73/30/27/569733027.db2.gz LMGSYUIYGFYHPG-NRFANRHFSA-N 0 0 468.510 3.531 50 5 JHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)C1CCC1 ZINC000035960297 569736329 /nfs/dbraw/zinc/73/63/29/569736329.db2.gz MQBKNVQZVJQPSU-DEOSSOPVSA-N 0 0 494.548 3.556 50 5 JHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C(C)C ZINC000096203589 569737539 /nfs/dbraw/zinc/73/75/39/569737539.db2.gz PSYOJXYXSMSJNQ-CQSZACIVSA-N 0 0 481.575 3.688 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036311787 569759776 /nfs/dbraw/zinc/75/97/76/569759776.db2.gz BYOKQPLVILKYTH-HXKBJWFLSA-N 0 0 472.526 3.809 50 5 JHBARN O=C(N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100498051 569762457 /nfs/dbraw/zinc/76/24/57/569762457.db2.gz FBTOVAAWDIYKNK-AWEZNQCLSA-N 0 0 478.632 3.949 50 5 JHBARN CC[C@H](C)n1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000100642498 569766012 /nfs/dbraw/zinc/76/60/12/569766012.db2.gz XAHORZQUVJTGCU-AWEZNQCLSA-N 0 0 456.955 3.894 50 5 JHBARN Cc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100851443 569772245 /nfs/dbraw/zinc/77/22/45/569772245.db2.gz MTUWDUXZNXXEDH-UHFFFAOYSA-N 0 0 484.581 3.935 50 5 JHBARN Cc1ccc(Cn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100851368 569772283 /nfs/dbraw/zinc/77/22/83/569772283.db2.gz HSZXYCAJDPRCFT-IBGZPJMESA-N 0 0 463.541 3.976 50 5 JHBARN CCOC(=O)Cn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100877270 569773898 /nfs/dbraw/zinc/77/38/98/569773898.db2.gz TYOQZDADSCWMDT-VLGSPTGOSA-N 0 0 470.326 3.739 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000100959508 569777841 /nfs/dbraw/zinc/77/78/41/569777841.db2.gz WCJWZSMIIAVBEH-NEWJYFPISA-N 0 0 498.470 3.762 50 5 JHBARN Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619008 569778562 /nfs/dbraw/zinc/77/85/62/569778562.db2.gz BODSRKMXQUVPGG-UHFFFAOYSA-N 0 0 486.467 3.953 50 5 JHBARN O=C(NCc1ccccc1)c1ccccc1N1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000037276414 569782232 /nfs/dbraw/zinc/78/22/32/569782232.db2.gz CFGRESZDAJLZNV-UHFFFAOYSA-N 0 0 458.518 3.924 50 5 JHBARN COc1ccc(Cn2c(=N)c(C(=O)NCc3ccccc3Cl)cc3c2nc2ccccn2c3=O)cc1 ZINC000101108185 569783100 /nfs/dbraw/zinc/78/31/00/569783100.db2.gz BOBUMMCAMLBKIC-UHFFFAOYSA-N 0 0 499.958 3.769 50 5 JHBARN COc1ccc(CCN(C)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])cc1OC ZINC000101639412 569802284 /nfs/dbraw/zinc/80/22/84/569802284.db2.gz ZNGIGNNIVUOMGN-OALUTQOASA-N 0 0 467.522 3.971 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN([C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000039987731 569813319 /nfs/dbraw/zinc/81/33/19/569813319.db2.gz CDFMCVSKVGDLRS-HNNXBMFYSA-N 0 0 491.957 3.674 50 5 JHBARN CCOC(=O)C1C(Nc2ccccc2)=C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102674470 569815508 /nfs/dbraw/zinc/81/55/08/569815508.db2.gz CWBFOZNZYALHJC-LFAGZIFBSA-N 0 0 468.506 3.942 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N21 ZINC000103558522 569836214 /nfs/dbraw/zinc/83/62/14/569836214.db2.gz HUEUWSZIHWJRGY-ZJSPYRCASA-N 0 0 493.519 3.906 50 5 JHBARN C[C@@H](OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000108861349 569859734 /nfs/dbraw/zinc/85/97/34/569859734.db2.gz DYMQLGOEFQRSGN-JKSUJKDBSA-N 0 0 469.494 3.786 50 5 JHBARN COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000137301702 569864891 /nfs/dbraw/zinc/86/48/91/569864891.db2.gz VVQKMDNNVQKJRW-NVQXNPDNSA-N 0 0 487.512 3.892 50 5 JHBARN O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169677713 569868947 /nfs/dbraw/zinc/86/89/47/569868947.db2.gz PGXMAHYSXGFDBP-RDGATRHJSA-N 0 0 460.509 3.918 50 5 JHBARN O=C(O[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1)c1ccc([N+](=O)[O-])cc1 ZINC000229850007 570041424 /nfs/dbraw/zinc/04/14/24/570041424.db2.gz RQNDPNSXIWCPSZ-KHYDEXNFSA-N 0 0 489.521 3.997 50 5 JHBARN CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000245238299 570057494 /nfs/dbraw/zinc/05/74/94/570057494.db2.gz IXRADQRZNYVFFZ-NYUBLWNDSA-N 0 0 498.586 3.510 50 5 JHBARN C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000245343605 570067380 /nfs/dbraw/zinc/06/73/80/570067380.db2.gz TWLTWPWSUWEFNC-MLYOOKFZSA-N 0 0 450.539 3.783 50 5 JHBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 ZINC000247353909 570067956 /nfs/dbraw/zinc/06/79/56/570067956.db2.gz XDZQKYCZRXQFDB-CZYKHXBRSA-N 0 0 455.426 3.586 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@H]23)C1O ZINC000248126510 570074854 /nfs/dbraw/zinc/07/48/54/570074854.db2.gz VFMPYJZDCPVAIX-PVSGBFIBSA-N 0 0 469.453 3.769 50 5 JHBARN CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] ZINC000001109505 194026695 /nfs/dbraw/zinc/02/66/95/194026695.db2.gz FTIBFIOFSFZGMF-UHFFFAOYSA-N 0 0 464.478 3.801 50 5 JHBARN CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000002147985 194157702 /nfs/dbraw/zinc/15/77/02/194157702.db2.gz IXEHLVFPWLHLSR-DHLKQENFSA-N 0 0 476.533 3.576 50 5 biogenic JHBARN CCOc1ccc(-n2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)cc1 ZINC000002942901 194175144 /nfs/dbraw/zinc/17/51/44/194175144.db2.gz XCMVLJZHSRWVDI-UHFFFAOYSA-N 0 0 460.446 3.954 50 5 JHBARN O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccco1 ZINC000002967835 194185387 /nfs/dbraw/zinc/18/53/87/194185387.db2.gz GELMGNUVZMWMQV-FQEVSTJZSA-N 0 0 489.513 3.786 50 5 JHBARN COCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(Cc1ccco1)c2=O ZINC000002973924 194190181 /nfs/dbraw/zinc/19/01/81/194190181.db2.gz ZLCXNSMISUZDGA-UHFFFAOYSA-N 0 0 494.529 3.615 50 5 JHBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1OC ZINC000002997904 194198189 /nfs/dbraw/zinc/19/81/89/194198189.db2.gz HSNKKBYHFPZAFC-UHFFFAOYSA-N 0 0 474.520 3.871 50 5 JHBARN COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003037568 194214465 /nfs/dbraw/zinc/21/44/65/194214465.db2.gz HRWSUBGSJOMAEB-UHFFFAOYSA-N 0 0 458.467 3.845 50 5 JHBARN O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1 ZINC000003019986 194208481 /nfs/dbraw/zinc/20/84/81/194208481.db2.gz ODDPDSKHHXOUTN-UHFFFAOYSA-N 0 0 460.395 3.835 50 5 JHBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 ZINC000003129932 194229322 /nfs/dbraw/zinc/22/93/22/194229322.db2.gz HEYVDMFKTLIJGS-UHFFFAOYSA-N 0 0 464.365 3.543 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003277706 194260708 /nfs/dbraw/zinc/26/07/08/194260708.db2.gz SPIHGRRYAVYSIO-HXUWFJFHSA-N 0 0 482.518 3.655 50 5 JHBARN C[C@@H](OC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)NC(N)=O ZINC000003411675 194315897 /nfs/dbraw/zinc/31/58/97/194315897.db2.gz XSHCJHHKKKJVTJ-SECBINFHSA-N 0 0 457.386 3.505 50 5 JHBARN CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c3)nn12 ZINC000003612630 194340634 /nfs/dbraw/zinc/34/06/34/194340634.db2.gz NJICTGOTLNRQCC-UHFFFAOYSA-N 0 0 497.562 3.767 50 5 JHBARN O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1 ZINC000003641534 194347139 /nfs/dbraw/zinc/34/71/39/194347139.db2.gz KAILKZVQOMCMHL-QGZVFWFLSA-N 0 0 457.240 3.862 50 5 JHBARN Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000004006099 194368914 /nfs/dbraw/zinc/36/89/14/194368914.db2.gz ZJDGSIGUIKSHES-OAQYLSRUSA-N 0 0 474.429 3.657 50 5 JHBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000009124800 194548322 /nfs/dbraw/zinc/54/83/22/194548322.db2.gz ULAUVIXUPLEDTF-UHFFFAOYSA-N 0 0 484.530 3.870 50 5 JHBARN CCN(CCCNC(=O)CCCc1nnc2n3nc(C)nc3c3ccccc3n12)c1ccccc1 ZINC000009860213 195000342 /nfs/dbraw/zinc/00/03/42/195000342.db2.gz ZCAZEDWUEOLXLS-UHFFFAOYSA-N 0 0 470.581 3.589 50 5 JHBARN CC(C)OCCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12 ZINC000009860260 195000656 /nfs/dbraw/zinc/00/06/56/195000656.db2.gz UNXHFNXYWGNQDP-UHFFFAOYSA-N 0 0 471.565 3.846 50 5 JHBARN CC1CCC(NS(=O)(=O)c2ccc(NCc3ccc(C(=O)N(C)C)cc3)c([N+](=O)[O-])c2)CC1 ZINC000012606526 195051819 /nfs/dbraw/zinc/05/18/19/195051819.db2.gz RIIOIMDMPZNNJD-UHFFFAOYSA-N 0 0 474.583 3.766 50 5 JHBARN CC(C)C[C@@H](CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000012744049 195101912 /nfs/dbraw/zinc/10/19/12/195101912.db2.gz SQTYFNVUXUJQGR-VWLOTQADSA-N 0 0 491.592 3.853 50 5 JHBARN CC(C)C[C@H](CNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000012744053 195101927 /nfs/dbraw/zinc/10/19/27/195101927.db2.gz SQTYFNVUXUJQGR-RUZDIDTESA-N 0 0 491.592 3.853 50 5 JHBARN COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4cc([N+](=O)[O-])cc5c4OCOC5)C3=O)ccc2c1 ZINC000012799698 195138596 /nfs/dbraw/zinc/13/85/96/195138596.db2.gz BXGGJHFCUOQROI-XMMPIXPASA-N 0 0 463.446 3.590 50 5 JHBARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1Cl ZINC000012798680 195138113 /nfs/dbraw/zinc/13/81/13/195138113.db2.gz SJEMIBFLILAITD-UHFFFAOYSA-N 0 0 467.931 3.605 50 5 JHBARN O=C(CCCn1c(=O)c2ccccc2nc1SCc1ccc([N+](=O)[O-])cc1)NC[C@@H]1CCCO1 ZINC000020644231 195194338 /nfs/dbraw/zinc/19/43/38/195194338.db2.gz RQKQEPPXZHDYSK-IBGZPJMESA-N 0 0 482.562 3.672 50 5 JHBARN CC(=O)OCCCNc1cc(Sc2nnc(-c3ccccc3)o2)c2nonc2c1[N+](=O)[O-] ZINC000020684583 195204948 /nfs/dbraw/zinc/20/49/48/195204948.db2.gz AMICYBVXNVHOPD-UHFFFAOYSA-N 0 0 456.440 3.697 50 5 JHBARN COc1cc(C)c(CN2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1OC ZINC000021902424 195328971 /nfs/dbraw/zinc/32/89/71/195328971.db2.gz JXYCOZBBZBUILW-UHFFFAOYSA-N 0 0 482.581 3.869 50 5 JHBARN COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057466698 195342277 /nfs/dbraw/zinc/34/22/77/195342277.db2.gz XOBYPBPOPIUVJI-OAHLLOKOSA-N 0 0 469.929 3.954 50 5 JHBARN COc1ccc(NC(=O)[C@@H](C)N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl ZINC000057470930 195342424 /nfs/dbraw/zinc/34/24/24/195342424.db2.gz NORVCXRSVDZQEQ-OAHLLOKOSA-N 0 0 469.929 3.954 50 5 JHBARN O=C(c1ccn(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000058162964 195369723 /nfs/dbraw/zinc/36/97/23/195369723.db2.gz XHRHEOTZYVPAHW-INIZCTEOSA-N 0 0 462.441 3.989 50 5 JHBARN O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCN(c3ccccc3F)CC2)n1-c1ccccc1F ZINC000063453795 195431373 /nfs/dbraw/zinc/43/13/73/195431373.db2.gz VWVLVAZNAMZTNF-UHFFFAOYSA-N 0 0 477.471 3.894 50 5 JHBARN CCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(C[C@@H]1CCCO1)c2=O ZINC000033269163 519900882 /nfs/dbraw/zinc/90/08/82/519900882.db2.gz YVYTWUHISVDXOA-IBGZPJMESA-N 0 0 482.562 3.916 50 5 JHBARN CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NC(SCc3ccccc3Cl)=NC2=N1 ZINC000004176683 520829252 /nfs/dbraw/zinc/82/92/52/520829252.db2.gz SQBGWNFQDYLWRZ-QGZVFWFLSA-N 0 0 456.915 3.528 50 5 JHBARN COc1cc(C(=O)NC[C@@H](c2cccc3ccccc32)N2CCOCC2)c([N+](=O)[O-])cc1OC ZINC000023106429 522117070 /nfs/dbraw/zinc/11/70/70/522117070.db2.gz NWRSIMMFKXGVBC-QFIPXVFZSA-N 0 0 465.506 3.569 50 5 JHBARN CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000002096014 522902328 /nfs/dbraw/zinc/90/23/28/522902328.db2.gz ZYUGUAWCSFDFQE-JOCHJYFZSA-N 0 0 481.526 3.926 50 5 biogenic JHBARN COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCC4)c(OC)c1 ZINC000020131227 523308862 /nfs/dbraw/zinc/30/88/62/523308862.db2.gz CFLVSYICQYEKPF-UHFFFAOYSA-N 0 0 479.514 3.676 50 5 JHBARN COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000033510112 523413927 /nfs/dbraw/zinc/41/39/27/523413927.db2.gz QMFFHOLXSUHNDC-LICLKQGHSA-N 0 0 461.883 3.723 50 5 JHBARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000012371187 523593705 /nfs/dbraw/zinc/59/37/05/523593705.db2.gz QOGQBXLXAKNJRU-VWLOTQADSA-N 0 0 462.458 3.619 50 5 JHBARN CN(c1nc2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3)nnc12)S(=O)(=O)c1ccccc1 ZINC000002431132 523667741 /nfs/dbraw/zinc/66/77/41/523667741.db2.gz FWOAHIYYYANQCT-UHFFFAOYSA-N 0 0 460.475 3.678 50 5 JHBARN COc1ccc(Cl)cc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013389056 524215374 /nfs/dbraw/zinc/21/53/74/524215374.db2.gz DIUOLYSSTCBNDH-UHFFFAOYSA-N 0 0 481.958 3.819 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000016225617 524365632 /nfs/dbraw/zinc/36/56/32/524365632.db2.gz KRNQAYPJDQPRGW-UHFFFAOYSA-N 0 0 497.529 3.948 50 5 JHBARN COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000009426378 524597077 /nfs/dbraw/zinc/59/70/77/524597077.db2.gz KMEIPIDSYGTRNU-FQEVSTJZSA-N 0 0 455.492 3.548 50 5 JHBARN COc1ccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 ZINC000016050985 524940904 /nfs/dbraw/zinc/94/09/04/524940904.db2.gz QGLIVMRZYWWSFL-LBPRGKRZSA-N 0 0 456.373 3.962 50 5 JHBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000021742469 525238018 /nfs/dbraw/zinc/23/80/18/525238018.db2.gz IPILZAPTYVYQOS-QFIPXVFZSA-N 0 0 484.468 3.577 50 5 JHBARN Cc1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)ccc1F ZINC000016425478 525398024 /nfs/dbraw/zinc/39/80/24/525398024.db2.gz KBGPHATZHVEUIT-UHFFFAOYSA-N 0 0 462.547 3.544 50 5 JHBARN Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1Cc1ccco1)c2=O ZINC000016729256 525467172 /nfs/dbraw/zinc/46/71/72/525467172.db2.gz GMMQDOJXAADEJG-KRWDZBQOSA-N 0 0 453.502 3.569 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000008872129 525569883 /nfs/dbraw/zinc/56/98/83/525569883.db2.gz RUDFEXJWCKRMBD-NRFANRHFSA-N 0 0 474.429 3.657 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000008872128 525570399 /nfs/dbraw/zinc/57/03/99/525570399.db2.gz RUDFEXJWCKRMBD-OAQYLSRUSA-N 0 0 474.429 3.657 50 5 JHBARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1 ZINC000012446601 525578885 /nfs/dbraw/zinc/57/88/85/525578885.db2.gz GIFHGAGJYUQTFW-UHFFFAOYSA-N 0 0 452.402 3.507 50 5 JHBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000006088888 525609321 /nfs/dbraw/zinc/60/93/21/525609321.db2.gz RSEXPRNNJXCOJN-UHFFFAOYSA-N 0 0 456.436 3.865 50 5 JHBARN Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000013857188 525625888 /nfs/dbraw/zinc/62/58/88/525625888.db2.gz APAGPPBADUDGCN-UHFFFAOYSA-N 0 0 455.444 3.711 50 5 JHBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)C1=O ZINC000008777783 525892219 /nfs/dbraw/zinc/89/22/19/525892219.db2.gz SHKAAWQBEHCNAR-SFHVURJKSA-N 0 0 470.791 3.673 50 5 JHBARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1 ZINC000016047114 526083287 /nfs/dbraw/zinc/08/32/87/526083287.db2.gz HXFNQDYKTFQQHQ-GOSISDBHSA-N 0 0 450.495 3.848 50 5 JHBARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000016565723 526145351 /nfs/dbraw/zinc/14/53/51/526145351.db2.gz MWPJWJRHHARHEB-GFCCVEGCSA-N 0 0 457.840 3.811 50 5 JHBARN Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000016742234 526255968 /nfs/dbraw/zinc/25/59/68/526255968.db2.gz RESTWYWUKJAOFE-UHFFFAOYSA-N 0 0 477.568 3.652 50 5 JHBARN Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000002785819 526291982 /nfs/dbraw/zinc/29/19/82/526291982.db2.gz VSWXGQXWSREBHE-UHFFFAOYSA-N 0 0 450.421 3.927 50 5 JHBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000029797558 526700398 /nfs/dbraw/zinc/70/03/98/526700398.db2.gz HCGPSFPSANXTGG-IBGZPJMESA-N 0 0 453.495 3.570 50 5 JHBARN O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000002905376 526866693 /nfs/dbraw/zinc/86/66/93/526866693.db2.gz NXPDAVNYFQXCRZ-AWEZNQCLSA-N 0 0 492.728 3.916 50 5 JHBARN O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000008666208 526990129 /nfs/dbraw/zinc/99/01/29/526990129.db2.gz BVPUIYIXOYDTBC-UHFFFAOYSA-N 0 0 458.946 3.966 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(Cc2cccc3cccnc32)CC1 ZINC000014813652 527340146 /nfs/dbraw/zinc/34/01/46/527340146.db2.gz CQODXKMKDKEVKT-UHFFFAOYSA-N 0 0 495.605 3.640 50 5 JHBARN O=[N+]([O-])c1ccc(-c2noc([C@H](Cc3ccccc3)NC[C@@H](O)COc3ccccc3)n2)cc1 ZINC000036155093 527344550 /nfs/dbraw/zinc/34/45/50/527344550.db2.gz OROCAKIWSKKCDK-GGAORHGYSA-N 0 0 460.490 3.958 50 5 JHBARN Cn1ccnc1Sc1ccc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1[N+](=O)[O-] ZINC000033623552 527449240 /nfs/dbraw/zinc/44/92/40/527449240.db2.gz OXLQACRJXJBECR-OQLLNIDSSA-N 0 0 451.420 3.732 50 5 JHBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(OC)cc1 ZINC000102920549 535147124 /nfs/dbraw/zinc/14/71/24/535147124.db2.gz OELARNLYHRVLKR-RMLRFSFXSA-N 0 0 488.544 3.766 50 5 JHBARN CCNC(=O)N1CCN(c2nc([C@@H](C)CC)nc(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317959 535791489 /nfs/dbraw/zinc/79/14/89/535791489.db2.gz GYOFJVXGLDVXIK-KRWDZBQOSA-N 0 0 454.575 3.903 50 5 JHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)NCc2ccco2)c1 ZINC000000854192 553799404 /nfs/dbraw/zinc/79/94/04/553799404.db2.gz YWQQJAGKAQBCAJ-UHFFFAOYSA-N 0 0 480.296 3.681 50 5 JHBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 ZINC000000859514 553801648 /nfs/dbraw/zinc/80/16/48/553801648.db2.gz LQASBOBUOKZAOS-UHFFFAOYSA-N 0 0 468.329 3.784 50 5 JHBARN CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 ZINC000000990442 553894819 /nfs/dbraw/zinc/89/48/19/553894819.db2.gz WAUADHWTFAKZCS-UHFFFAOYSA-N 0 0 472.409 3.638 50 5 JHBARN 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O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSc1ccccc1 ZINC000002983024 554418369 /nfs/dbraw/zinc/41/83/69/554418369.db2.gz LNWXUKBTFXTVDD-UHFFFAOYSA-N 0 0 471.560 3.699 50 5 JHBARN Cc1nc2ccccc2n1C[C@@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000004091099 554473229 /nfs/dbraw/zinc/47/32/29/554473229.db2.gz CHYKFMSYJPNFLH-HXUWFJFHSA-N 0 0 466.519 3.509 50 5 JHBARN CCCCn1c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(C)c2c(=O)[nH]c1=O ZINC000008745055 554648294 /nfs/dbraw/zinc/64/82/94/554648294.db2.gz WYVSRPWUTNYFLK-UHFFFAOYSA-N 0 0 453.430 3.730 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000008824827 554712342 /nfs/dbraw/zinc/71/23/42/554712342.db2.gz UODRKTOOSGTSHG-AWEZNQCLSA-N 0 0 489.440 3.588 50 5 JHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1ccccc1Oc1ccccc1 ZINC000008826449 554716310 /nfs/dbraw/zinc/71/63/10/554716310.db2.gz YADAPTPFNHOBMT-UHFFFAOYSA-N 0 0 451.435 3.587 50 5 JHBARN O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000008846779 554745755 /nfs/dbraw/zinc/74/57/55/554745755.db2.gz PHTDYGXLLYTXFY-UHFFFAOYSA-N 0 0 462.547 3.625 50 5 JHBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(Cl)c(OC)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000008868276 554761948 /nfs/dbraw/zinc/76/19/48/554761948.db2.gz YJXGMAMNVDGZFL-OAHLLOKOSA-N 0 0 477.322 3.883 50 5 JHBARN CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008883943 554778680 /nfs/dbraw/zinc/77/86/80/554778680.db2.gz SBFDGOCEARITHJ-UHFFFAOYSA-N 0 0 471.901 3.857 50 5 JHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)ccc1O ZINC000008914358 554807260 /nfs/dbraw/zinc/80/72/60/554807260.db2.gz FOHIQFYVHABDSD-UHFFFAOYSA-N 0 0 464.301 3.589 50 5 JHBARN COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008989800 554851313 /nfs/dbraw/zinc/85/13/13/554851313.db2.gz UCLIFZOIQXDMTJ-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1 ZINC000009119475 554910644 /nfs/dbraw/zinc/91/06/44/554910644.db2.gz ZFKAXLAKFAPENY-DEOSSOPVSA-N 0 0 483.484 3.691 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2ccc(OC(F)F)c(OC)c2)c([N+](=O)[O-])c1 ZINC000009121216 554914430 /nfs/dbraw/zinc/91/44/30/554914430.db2.gz SSIJHZYVDFTOTH-UHFFFAOYSA-N 0 0 473.498 3.872 50 5 JHBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C ZINC000009209704 554979044 /nfs/dbraw/zinc/97/90/44/554979044.db2.gz FPRQDKOOFMQOAW-UHFFFAOYSA-N 0 0 470.551 3.928 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)c1=NC(=O)c1cccc(C)c1 ZINC000009210501 554979987 /nfs/dbraw/zinc/97/99/87/554979987.db2.gz GONFOGDFQKXGAA-UHFFFAOYSA-N 0 0 472.545 3.840 50 5 JHBARN COc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1OC ZINC000009284120 555056717 /nfs/dbraw/zinc/05/67/17/555056717.db2.gz ZOBVFULUUUTSCW-UHFFFAOYSA-N 0 0 470.507 3.824 50 5 JHBARN COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000009285204 555059330 /nfs/dbraw/zinc/05/93/30/555059330.db2.gz YOXCCQYPBSHRPT-UHFFFAOYSA-N 0 0 457.464 3.665 50 5 JHBARN CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000009316606 555091601 /nfs/dbraw/zinc/09/16/01/555091601.db2.gz WWDSZGFHEMNJLZ-UHFFFAOYSA-N 0 0 469.501 3.629 50 5 JHBARN COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCc1nc2ccccc2c(C)c1C(=O)OC ZINC000009349243 555116105 /nfs/dbraw/zinc/11/61/05/555116105.db2.gz ZUDWXJWPXUHLOU-UHFFFAOYSA-N 0 0 453.451 3.653 50 5 JHBARN CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000009355138 555119679 /nfs/dbraw/zinc/11/96/79/555119679.db2.gz OXLLHCZAMCHRPT-UHFFFAOYSA-N 0 0 485.303 3.897 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000009368492 555131610 /nfs/dbraw/zinc/13/16/10/555131610.db2.gz ZUVSQEJIZXNRMM-UHFFFAOYSA-N 0 0 467.503 3.603 50 5 JHBARN COC[C@@H](C)n1c(=O)c2ccccc2nc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C ZINC000009403223 555161491 /nfs/dbraw/zinc/16/14/91/555161491.db2.gz WFJGNNYEOKRGCS-CQSZACIVSA-N 0 0 472.523 3.560 50 5 JHBARN Cc1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000009403845 555161992 /nfs/dbraw/zinc/16/19/92/555161992.db2.gz FTXMAYKJHAWDAY-UHFFFAOYSA-N 0 0 473.960 3.532 50 5 JHBARN O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000009512031 555301495 /nfs/dbraw/zinc/30/14/95/555301495.db2.gz JYLMMDYADJCWIL-UHFFFAOYSA-N 0 0 454.490 3.805 50 5 JHBARN Nn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nnc1-c1ccc(Cl)cc1 ZINC000009539459 555330872 /nfs/dbraw/zinc/33/08/72/555330872.db2.gz WQUUEEPRWTYESZ-UHFFFAOYSA-N 0 0 483.735 3.714 50 5 JHBARN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000013145295 555341652 /nfs/dbraw/zinc/34/16/52/555341652.db2.gz AFWIVLGXIWPRHS-UHFFFAOYSA-N 0 0 457.464 3.665 50 5 JHBARN CN(CC(=O)N(Cc1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013148541 555349658 /nfs/dbraw/zinc/34/96/58/555349658.db2.gz FOSUFYGEVILCKC-UHFFFAOYSA-N 0 0 453.948 3.696 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000009662161 555367202 /nfs/dbraw/zinc/36/72/02/555367202.db2.gz ANMNYADYZCCTOI-UHFFFAOYSA-N 0 0 473.345 3.846 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCC(=O)c1ccc(Br)cc1 ZINC000009601373 555426071 /nfs/dbraw/zinc/42/60/71/555426071.db2.gz MAGLQCZLRVIXAE-GOSISDBHSA-N 0 0 463.284 3.538 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000009699003 555426120 /nfs/dbraw/zinc/42/61/20/555426120.db2.gz HDMZEVIOACWNAE-LJQANCHMSA-N 0 0 471.514 3.965 50 5 JHBARN Cc1c(NS(=O)(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009703657 555428611 /nfs/dbraw/zinc/42/86/11/555428611.db2.gz PATMEPKTWPXARG-IRXDYDNUSA-N 0 0 499.593 3.676 50 5 JHBARN CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(O)c2c(c1)oc1c(C)cccc1c2=O ZINC000013591315 555525876 /nfs/dbraw/zinc/52/58/76/555525876.db2.gz VZQSWAJVNOLKKO-IBGZPJMESA-N 0 0 481.526 3.931 50 5 JHBARN O=C(c1ccncc1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013591792 555526559 /nfs/dbraw/zinc/52/65/59/555526559.db2.gz UAADHONVUAJZAA-OHTANWTRSA-N 0 0 454.486 3.898 50 5 JHBARN O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000009892051 555562686 /nfs/dbraw/zinc/56/26/86/555562686.db2.gz URANDPSVKVCYPX-UHFFFAOYSA-N 0 0 460.490 3.865 50 5 JHBARN O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000009971800 555570156 /nfs/dbraw/zinc/57/01/56/555570156.db2.gz GWFDEFAPEOYACI-IBGZPJMESA-N 0 0 450.495 3.894 50 5 JHBARN COc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009986247 555585103 /nfs/dbraw/zinc/58/51/03/555585103.db2.gz YFDLLWMCIISDJF-UHFFFAOYSA-N 0 0 456.373 3.963 50 5 JHBARN 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NS(=O)(=O)c1ccc(NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000009471007 555254566 /nfs/dbraw/zinc/25/45/66/555254566.db2.gz KZJGEHMNQWURNC-UHFFFAOYSA-N 0 0 467.482 3.846 50 5 JHBARN CCn1c(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1cccs1 ZINC000009545944 555339587 /nfs/dbraw/zinc/33/95/87/555339587.db2.gz XAKZTJAHZXTIRO-UHFFFAOYSA-N 0 0 481.943 3.862 50 5 JHBARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000009634785 555340544 /nfs/dbraw/zinc/34/05/44/555340544.db2.gz MEVLNGDABXQLIT-UHFFFAOYSA-N 0 0 450.450 3.950 50 5 JHBARN CCN(CC)Cc1nc2sc(C)c(C)c2c(N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647491 555361245 /nfs/dbraw/zinc/36/12/45/555361245.db2.gz KUNBTXHDZYVKOF-PXNSSMCTSA-N 0 0 459.572 3.565 50 5 JHBARN CCN(CC)Cc1nc2sc(C)c(C)c2c(N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000009647492 555361263 /nfs/dbraw/zinc/36/12/63/555361263.db2.gz KUNBTXHDZYVKOF-XLIONFOSSA-N 0 0 459.572 3.565 50 5 JHBARN 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3.931 50 5 JHBARN COc1ccccc1CN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001877004 194152053 /nfs/dbraw/zinc/15/20/53/194152053.db2.gz QQXLCBRLTRIJQU-YIXXDRMTSA-N 0 0 496.523 3.970 50 5 JHBARN O=C1CN(Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc([N+](=O)[O-])cc3)N12 ZINC000001884252 194152266 /nfs/dbraw/zinc/15/22/66/194152266.db2.gz ZDVAZLFWZPVTQD-JYFHCDHNSA-N 0 0 466.497 3.961 50 5 biogenic JHBARN COc1ccc(CN2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000001886047 194152579 /nfs/dbraw/zinc/15/25/79/194152579.db2.gz FWCDVACSHKTJGD-IGKIAQTJSA-N 0 0 496.523 3.970 50 5 biogenic JHBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 ZINC000001904170 194154582 /nfs/dbraw/zinc/15/45/82/194154582.db2.gz NJRKGDRJKDGWDQ-UHFFFAOYSA-N 0 0 474.425 3.544 50 5 JHBARN Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CS(=O)(=O)C3)c(C)c1 ZINC000003009682 194203662 /nfs/dbraw/zinc/20/36/62/194203662.db2.gz 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LZTLGCNJRSZPGC-UHFFFAOYSA-N 0 0 481.958 3.773 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1ccccn1 ZINC000009635681 194839045 /nfs/dbraw/zinc/83/90/45/194839045.db2.gz JYUZTCSKEDWABK-UHFFFAOYSA-N 0 0 456.549 3.652 50 5 JHBARN O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Br)cc2)c(C(F)(F)F)c1 ZINC000009721089 194917379 /nfs/dbraw/zinc/91/73/79/194917379.db2.gz ZKDSVHUOBBCXOE-UHFFFAOYSA-N 0 0 468.251 3.767 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000009960303 195038930 /nfs/dbraw/zinc/03/89/30/195038930.db2.gz KMHIPNKGIHZYSO-JXFKEZNVSA-N 0 0 475.567 3.586 50 5 JHBARN COc1ccccc1CCNC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000012690854 195088169 /nfs/dbraw/zinc/08/81/69/195088169.db2.gz JRSZLZPWZOXZLQ-UHFFFAOYSA-N 0 0 470.503 3.652 50 5 JHBARN C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000012792594 195133208 /nfs/dbraw/zinc/13/32/08/195133208.db2.gz NTJKAHJJYMJKOX-CYBMUJFWSA-N 0 0 483.999 3.856 50 5 JHBARN Cc1cc(C)cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 ZINC000012858603 195158520 /nfs/dbraw/zinc/15/85/20/195158520.db2.gz FRZTTXOYKDCPCM-UHFFFAOYSA-N 0 0 452.555 3.930 50 5 JHBARN CC[C@H](Sc1nc2ccccc2c2nc(-c3ccc([N+](=O)[O-])cc3)nn21)C(=O)N1CCOCC1 ZINC000020643417 195194089 /nfs/dbraw/zinc/19/40/89/195194089.db2.gz HOROMRZOUDMUSD-IBGZPJMESA-N 0 0 478.534 3.582 50 5 JHBARN O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020646311 195194909 /nfs/dbraw/zinc/19/49/09/195194909.db2.gz IGEOHEBPLSZHCZ-UHFFFAOYSA-N 0 0 492.535 3.688 50 5 JHBARN COc1ccc(-c2noc(CN3CCC(C(=O)Nc4cccc([N+](=O)[O-])c4C)CC3)n2)cc1OC ZINC000020940426 195255222 /nfs/dbraw/zinc/25/52/22/195255222.db2.gz YPKQNPKUCFHARZ-UHFFFAOYSA-N 0 0 481.509 3.821 50 5 JHBARN CNc1ccc(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000021383108 195300694 /nfs/dbraw/zinc/30/06/94/195300694.db2.gz MDIFCQUOSVVRQP-UHFFFAOYSA-N 0 0 483.502 3.859 50 5 JHBARN O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)NCc1ccccc1 ZINC000058046983 195363534 /nfs/dbraw/zinc/36/35/34/195363534.db2.gz CEOVDBDFBFZMGQ-UHFFFAOYSA-N 0 0 453.527 3.713 50 5 JHBARN O=[N+]([O-])c1cccc(-c2noc(CCN(Cc3ccco3)S(=O)(=O)c3ccccc3)n2)c1 ZINC000096278331 130019986 /nfs/dbraw/zinc/01/99/86/130019986.db2.gz AZMNBWATGYLFJQ-UHFFFAOYSA-N 0 0 454.464 3.671 50 5 JHBARN CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317130 130060459 /nfs/dbraw/zinc/06/04/59/130060459.db2.gz WTWLMTJNQPNVJI-QGZVFWFLSA-N 0 0 475.615 3.659 50 5 JHBARN CCOC(=O)C1C(C)=Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004787098 520506865 /nfs/dbraw/zinc/50/68/65/520506865.db2.gz ZMCWBVQGWBLCKV-SFHVURJKSA-N 0 0 452.496 3.726 50 5 JHBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000013626509 520883096 /nfs/dbraw/zinc/88/30/96/520883096.db2.gz GJFQMAPHCKNEHN-MLNNCEHLSA-N 0 0 459.502 3.852 50 5 JHBARN CCOC(=O)C[C@H](NS(=O)(=O)c1cc(Cl)c(C)cc1OC)c1cccc([N+](=O)[O-])c1 ZINC000012413216 520888260 /nfs/dbraw/zinc/88/82/60/520888260.db2.gz QZDXMYNLYXNJLT-INIZCTEOSA-N 0 0 456.904 3.538 50 5 JHBARN CCOc1ccc([C@@H](NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C)cc1OCC ZINC000036791037 521230148 /nfs/dbraw/zinc/23/01/48/521230148.db2.gz IEFAOUQQXKXXLS-QFIPXVFZSA-N 0 0 469.494 3.502 50 5 JHBARN CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)c1 ZINC000002247196 521535658 /nfs/dbraw/zinc/53/56/58/521535658.db2.gz CVNHKAVVTWLLBG-GOSISDBHSA-N 0 0 469.501 3.639 50 5 JHBARN CCOCCCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000040384529 521704620 /nfs/dbraw/zinc/70/46/20/521704620.db2.gz QPKDOCKOOUPRDY-UHFFFAOYSA-N 0 0 487.553 3.961 50 5 JHBARN COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000035334677 523041383 /nfs/dbraw/zinc/04/13/83/523041383.db2.gz QZKGMJLMDRRRJK-ATIYNZHBSA-N 0 0 487.512 3.892 50 5 JHBARN CN(c1ccc(OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1F ZINC000014708549 523639088 /nfs/dbraw/zinc/63/90/88/523639088.db2.gz VBFJOGMEBIKNOL-UHFFFAOYSA-N 0 0 460.439 3.543 50 5 JHBARN COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000002982288 523681267 /nfs/dbraw/zinc/68/12/67/523681267.db2.gz JFSNSLSUHOMFQE-UHFFFAOYSA-N 0 0 450.476 3.983 50 5 JHBARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000006731659 523880230 /nfs/dbraw/zinc/88/02/30/523880230.db2.gz CJQLYIYGYIHFKA-MDBUFAAASA-N 0 0 472.475 3.780 50 5 JHBARN COCCNc1ccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)cc1[N+](=O)[O-] ZINC000012523306 523962679 /nfs/dbraw/zinc/96/26/79/523962679.db2.gz NPCPLWRNPLMSJO-UHFFFAOYSA-N 0 0 467.522 3.892 50 5 JHBARN COc1ccc(CCNc2oc(Cc3ccc([N+](=O)[O-])cc3)nc2P(=O)(OC)OC)cc1 ZINC000016753687 523979584 /nfs/dbraw/zinc/97/95/84/523979584.db2.gz IMHKFWULQLXDJO-UHFFFAOYSA-N 0 0 461.411 3.948 50 5 JHBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(C[C@H]2CCCO2)c3=O)cc1OC ZINC000002247574 523985813 /nfs/dbraw/zinc/98/58/13/523985813.db2.gz DHEMURNQWBKMDM-GOSISDBHSA-N 0 0 485.544 3.733 50 5 JHBARN COc1ccc(N(C)S(=O)(=O)c2cc3c(=O)nc4ccc(Cl)cn4c3cc2Cl)cc1 ZINC000012414103 524355120 /nfs/dbraw/zinc/35/51/20/524355120.db2.gz OMEGGJCUDXFPLN-UHFFFAOYSA-N 0 0 464.330 3.988 50 5 JHBARN COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC)cc2[N+](=O)[O-])C3=O)c([N+](=O)[O-])c1 ZINC000004256998 524637977 /nfs/dbraw/zinc/63/79/77/524637977.db2.gz RJHLIRRDZJDONW-UHFFFAOYSA-N 0 0 492.400 3.573 50 5 JHBARN C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)C[C@H](C)O1 ZINC000016192433 524659574 /nfs/dbraw/zinc/65/95/74/524659574.db2.gz ONHZVTNJNVAPGD-ROUUACIJSA-N 0 0 459.568 3.777 50 5 JHBARN COc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000004558606 524666728 /nfs/dbraw/zinc/66/67/28/524666728.db2.gz ANTBVTMDMVPRNP-CYBMUJFWSA-N 0 0 457.767 3.748 50 5 JHBARN COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000024811854 524881286 /nfs/dbraw/zinc/88/12/86/524881286.db2.gz LPVHTKLWQOYXMH-OAHLLOKOSA-N 0 0 496.486 3.630 50 5 JHBARN Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c([N+](=O)[O-])c1 ZINC000012487944 525067314 /nfs/dbraw/zinc/06/73/14/525067314.db2.gz IRZIRZWENQXMDK-UHFFFAOYSA-N 0 0 487.465 3.639 50 5 JHBARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1Cl ZINC000016391950 525097379 /nfs/dbraw/zinc/09/73/79/525097379.db2.gz QKFAQHPFSBOJIU-UHFFFAOYSA-N 0 0 488.957 3.906 50 5 JHBARN Cc1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1I ZINC000016097582 525299072 /nfs/dbraw/zinc/29/90/72/525299072.db2.gz OEFHIXJKYSJDQN-UHFFFAOYSA-N 0 0 452.657 3.962 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000008824828 525468667 /nfs/dbraw/zinc/46/86/67/525468667.db2.gz UODRKTOOSGTSHG-CQSZACIVSA-N 0 0 489.440 3.588 50 5 JHBARN Cc1ccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000016695133 525502887 /nfs/dbraw/zinc/50/28/87/525502887.db2.gz SXBABIUXEQNPFO-UHFFFAOYSA-N 0 0 499.389 3.796 50 5 JHBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C ZINC000016045576 525856100 /nfs/dbraw/zinc/85/61/00/525856100.db2.gz NFKIIVWNEIMIPW-INIZCTEOSA-N 0 0 490.472 3.837 50 5 JHBARN Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000020095187 526047913 /nfs/dbraw/zinc/04/79/13/526047913.db2.gz FNMMZFKPVMAQFW-XMCHAPAWSA-N 0 0 464.474 3.869 50 5 JHBARN COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCc3ccccc3C2)c1 ZINC000016285992 526201207 /nfs/dbraw/zinc/20/12/07/526201207.db2.gz ZKOUEOMUANHPQC-UHFFFAOYSA-N 0 0 460.490 3.853 50 5 JHBARN O=C(O[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1)c1ccc([N+](=O)[O-])cc1 ZINC000005224027 526436870 /nfs/dbraw/zinc/43/68/70/526436870.db2.gz RQNDPNSXIWCPSZ-YDLBFBONSA-N 0 0 489.521 3.997 50 5 JHBARN O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000018244927 526692019 /nfs/dbraw/zinc/69/20/19/526692019.db2.gz IBJVAAIOHURQKE-OALUTQOASA-N 0 0 469.881 3.664 50 5 JHBARN O=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000024766201 526909366 /nfs/dbraw/zinc/90/93/66/526909366.db2.gz KRKVPNUEHSKXRF-UHFFFAOYSA-N 0 0 477.189 3.937 50 5 JHBARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccccc1I ZINC000016393511 527060580 /nfs/dbraw/zinc/06/05/80/527060580.db2.gz MBTSYGVKZLLZDG-UHFFFAOYSA-N 0 0 454.249 3.807 50 5 JHBARN O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002823422 527093401 /nfs/dbraw/zinc/09/34/01/527093401.db2.gz CKDOZWSTQVVKOK-GHRIWEEISA-N 0 0 468.418 3.846 50 5 JHBARN CCOc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000000678176 553751373 /nfs/dbraw/zinc/75/13/73/553751373.db2.gz KIJHXVWYVUTQMZ-UHFFFAOYSA-N 0 0 455.492 3.828 50 5 JHBARN Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000000971816 553887791 /nfs/dbraw/zinc/88/77/91/553887791.db2.gz RBVNAHSIQFBBKQ-NRFANRHFSA-N 0 0 472.453 3.537 50 5 JHBARN COCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002285011 554132608 /nfs/dbraw/zinc/13/26/08/554132608.db2.gz OYYFOSYMUXMGMG-UHFFFAOYSA-N 0 0 450.296 3.693 50 5 JHBARN Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc(F)cc2)cc1F ZINC000002462806 554223846 /nfs/dbraw/zinc/22/38/46/554223846.db2.gz NRQHWIVQEWKYHJ-RTWAWAEBSA-N 0 0 463.396 3.934 50 5 JHBARN Cc1cc(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1Cc1cccs1 ZINC000002642402 554260936 /nfs/dbraw/zinc/26/09/36/554260936.db2.gz PPFVPBRGDGOXMD-UHFFFAOYSA-N 0 0 495.513 3.535 50 5 JHBARN Cc1nn(Cc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c(C)c1[N+](=O)[O-] ZINC000002800305 554353085 /nfs/dbraw/zinc/35/30/85/554353085.db2.gz HPZLHYZWSDYTGC-UHFFFAOYSA-N 0 0 465.477 3.900 50 5 JHBARN 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3.802 50 5 JHBARN Cc1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)no1 ZINC000009509346 555297042 /nfs/dbraw/zinc/29/70/42/555297042.db2.gz JLHQZPDZRIEETN-UHFFFAOYSA-N 0 0 468.850 3.518 50 5 JHBARN Cc1nc(-c2ccc3c(c2)CCN3c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cs1 ZINC000009716753 555450361 /nfs/dbraw/zinc/45/03/61/555450361.db2.gz FGFGBJHYVXCBMX-UHFFFAOYSA-N 0 0 486.575 3.742 50 5 JHBARN CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000009720312 555451726 /nfs/dbraw/zinc/45/17/26/555451726.db2.gz RURPCPWADBLNNZ-UHFFFAOYSA-N 0 0 452.555 3.691 50 5 JHBARN O=C(COC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21 ZINC000009631597 555460686 /nfs/dbraw/zinc/46/06/86/555460686.db2.gz AXMCPZMSQIJMPO-UHFFFAOYSA-N 0 0 465.487 3.985 50 5 JHBARN COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000009743799 555475352 /nfs/dbraw/zinc/47/53/52/555475352.db2.gz DANXCAUIQOBUFT-UHFFFAOYSA-N 0 0 460.497 3.830 50 5 JHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc21 ZINC000013574999 555513643 /nfs/dbraw/zinc/51/36/43/555513643.db2.gz ZUVXOZPQGBJKEE-UHFFFAOYSA-N 0 0 462.487 3.977 50 5 JHBARN CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009833890 555536650 /nfs/dbraw/zinc/53/66/50/555536650.db2.gz HSHCANVGBMXDMS-UGSOOPFHSA-N 0 0 456.430 3.843 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009847019 555547091 /nfs/dbraw/zinc/54/70/91/555547091.db2.gz NOAVJHDKHIWNSG-UHFFFAOYSA-N 0 0 459.455 3.577 50 5 JHBARN COc1cccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000009986426 555585439 /nfs/dbraw/zinc/58/54/39/555585439.db2.gz YZHHZSFWLCSWOU-UHFFFAOYSA-N 0 0 482.876 3.961 50 5 JHBARN CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013956298 555660788 /nfs/dbraw/zinc/66/07/88/555660788.db2.gz UJYOCXBRUXVPRS-UHFFFAOYSA-N 0 0 453.524 3.979 50 5 JHBARN CN(C)c1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] ZINC000010323390 555683146 /nfs/dbraw/zinc/68/31/46/555683146.db2.gz SOZSNMKPRPENLY-UHFFFAOYSA-N 0 0 453.524 3.873 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccccc2)ccc1Cl ZINC000014095779 555688276 /nfs/dbraw/zinc/68/82/76/555688276.db2.gz HENAGRBEPVDXAQ-UHFFFAOYSA-N 0 0 452.897 3.832 50 5 JHBARN Cn1c(=O)cc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(Cl)ccc21 ZINC000020280265 555751191 /nfs/dbraw/zinc/75/11/91/555751191.db2.gz YLOLKFOFJBELPL-UHFFFAOYSA-N 0 0 472.954 3.541 50 5 JHBARN O=C(COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000011277202 555770722 /nfs/dbraw/zinc/77/07/22/555770722.db2.gz PEGDWLPQYSSRDV-UHFFFAOYSA-N 0 0 466.396 3.658 50 5 JHBARN CCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc(F)c(F)c1 ZINC000011691350 555800420 /nfs/dbraw/zinc/80/04/20/555800420.db2.gz QJQROTLDECVPIV-QUPMIFSKSA-N 0 0 480.471 3.645 50 5 JHBARN 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Cc1ccc(C(=O)N2CCc3nc(N4CCC(C)CC4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756473 526133739 /nfs/dbraw/zinc/13/37/39/526133739.db2.gz JPPGERHGVBOOSA-UHFFFAOYSA-N 0 0 464.570 3.728 50 5 JHBARN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000014801346 526700417 /nfs/dbraw/zinc/70/04/17/526700417.db2.gz XCMWSKRVQBWAGK-UHFFFAOYSA-N 0 0 499.527 3.511 50 5 JHBARN O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008915356 526796579 /nfs/dbraw/zinc/79/65/79/526796579.db2.gz SWDHZKXTZGDMIV-WAOWUJCRSA-N 0 0 475.379 3.959 50 5 JHBARN O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000008914913 526812460 /nfs/dbraw/zinc/81/24/60/526812460.db2.gz BTNRDFMYSKUGPI-QGZVFWFLSA-N 0 0 458.467 3.823 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 ZINC000043578430 526819488 /nfs/dbraw/zinc/81/94/88/526819488.db2.gz WDKSHQXVVHSSAZ-APDHKMKFSA-N 0 0 490.516 3.948 50 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JHBARN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1 ZINC000016235285 527534802 /nfs/dbraw/zinc/53/48/02/527534802.db2.gz LXKDQFUPYMCYHD-UHFFFAOYSA-N 0 0 475.427 3.827 50 5 JHBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000102799353 535246344 /nfs/dbraw/zinc/24/63/44/535246344.db2.gz GJFQMAPHCKNEHN-MBDNFAEBSA-N 0 0 459.502 3.852 50 5 JHBARN Cc1ccc(C(=O)NCc2cccc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)cc1[N+](=O)[O-] ZINC000002087587 554032858 /nfs/dbraw/zinc/03/28/58/554032858.db2.gz IXYGAOOANAMTIE-UHFFFAOYSA-N 0 0 462.462 3.980 50 5 JHBARN COc1ccc2c3ccc(OC(=O)CCNS(=O)(=O)c4ccc(C)cc4)cc3oc(=O)c2c1 ZINC000002092487 554035907 /nfs/dbraw/zinc/03/59/07/554035907.db2.gz URUKSWOUHCBGFP-UHFFFAOYSA-N 0 0 467.499 3.537 50 5 biogenic JHBARN COc1ccc(CCn2c3nc4ccccc4nc3c3c2ncn(C[C@@H]2CCCO2)c3=O)cc1OC ZINC000002247575 554112435 /nfs/dbraw/zinc/11/24/35/554112435.db2.gz DHEMURNQWBKMDM-SFHVURJKSA-N 0 0 485.544 3.733 50 5 JHBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N2CCOCC2)cc1 ZINC000002316844 554146146 /nfs/dbraw/zinc/14/61/46/554146146.db2.gz GOLKPZQRWPZFHF-CJLVFECKSA-N 0 0 461.474 3.793 50 5 JHBARN Cc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)COC(C)(C)C5)cc1 ZINC000002404875 554188012 /nfs/dbraw/zinc/18/80/12/554188012.db2.gz JFPVMKAJZGDCON-UHFFFAOYSA-N 0 0 479.591 3.877 50 5 JHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002413114 554193291 /nfs/dbraw/zinc/19/32/91/554193291.db2.gz ZPPZQEUAJWMGEU-UHFFFAOYSA-N 0 0 459.506 3.727 50 5 JHBARN O=C(CSc1nc2ccccc2o1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002488973 554226977 /nfs/dbraw/zinc/22/69/77/554226977.db2.gz DQPTUKRPXOATEW-UHFFFAOYSA-N 0 0 476.517 3.756 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C ZINC000002836374 554370022 /nfs/dbraw/zinc/37/00/22/554370022.db2.gz SWHMASPSYWTZTI-FQEVSTJZSA-N 0 0 482.566 3.890 50 5 JHBARN Cc1nc2ccccc2n1C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000004091097 554473284 /nfs/dbraw/zinc/47/32/84/554473284.db2.gz CHYKFMSYJPNFLH-FQEVSTJZSA-N 0 0 466.519 3.509 50 5 JHBARN O=c1/c(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc3cc(Br)cnc3n12 ZINC000006457202 554541464 /nfs/dbraw/zinc/54/14/64/554541464.db2.gz DQOOAEOXHMQCIQ-LZYBPNLTSA-N 0 0 469.276 3.783 50 5 JHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)C(F)(F)C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000008398833 554573674 /nfs/dbraw/zinc/57/36/74/554573674.db2.gz VGRKHEVLIXNSKG-UHFFFAOYSA-N 0 0 458.324 3.968 50 5 JHBARN O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000008741181 554643507 /nfs/dbraw/zinc/64/35/07/554643507.db2.gz MPKDAKJKHMFHCQ-UHFFFAOYSA-N 0 0 480.443 3.539 50 5 JHBARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)C1=O ZINC000008777785 554674965 /nfs/dbraw/zinc/67/49/65/554674965.db2.gz SHKAAWQBEHCNAR-GOSISDBHSA-N 0 0 470.791 3.673 50 5 JHBARN COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000008816324 554698295 /nfs/dbraw/zinc/69/82/95/554698295.db2.gz ORTOCXCZISZCJA-UHFFFAOYSA-N 0 0 480.521 3.822 50 5 JHBARN COc1ccccc1N1CCN(c2cc(N3CCN(C(=O)C(C)(C)C)CC3)ccc2[N+](=O)[O-])CC1 ZINC000008818375 554702103 /nfs/dbraw/zinc/70/21/03/554702103.db2.gz WBGJTHQBOWQSRY-UHFFFAOYSA-N 0 0 481.597 3.625 50 5 JHBARN CC(C)CCn1nc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2c1=O ZINC000008879396 554774903 /nfs/dbraw/zinc/77/49/03/554774903.db2.gz UGCJWQIUQOXHRF-UHFFFAOYSA-N 0 0 472.885 3.800 50 5 JHBARN COc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000008926967 554824538 /nfs/dbraw/zinc/82/45/38/554824538.db2.gz DLEITYYBDRSPQA-UHFFFAOYSA-N 0 0 469.416 3.602 50 5 JHBARN CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000009129187 554927056 /nfs/dbraw/zinc/92/70/56/554927056.db2.gz JCQYREOWWMNWHB-GOSISDBHSA-N 0 0 467.499 3.623 50 5 JHBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(C)cc1 ZINC000009209436 554978322 /nfs/dbraw/zinc/97/83/22/554978322.db2.gz IUDHXPFYUIVKMZ-UHFFFAOYSA-N 0 0 472.545 3.984 50 5 JHBARN CNS(=O)(=O)c1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 ZINC000009220484 554989678 /nfs/dbraw/zinc/98/96/78/554989678.db2.gz NVPZABQSWMVLJP-UHFFFAOYSA-N 0 0 470.882 3.774 50 5 JHBARN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000009262267 555037070 /nfs/dbraw/zinc/03/70/70/555037070.db2.gz OPDLUDPAZDRQCP-CQSZACIVSA-N 0 0 486.529 3.876 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O ZINC000009416008 555183574 /nfs/dbraw/zinc/18/35/74/555183574.db2.gz DHSYFFRIMCTRGL-UHFFFAOYSA-N 0 0 450.476 3.989 50 5 JHBARN O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000009415964 555183581 /nfs/dbraw/zinc/18/35/81/555183581.db2.gz CXVDIMLZCWRZLS-UHFFFAOYSA-N 0 0 458.496 3.659 50 5 JHBARN CS(=O)(=O)c1ccc(Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000009439159 555208933 /nfs/dbraw/zinc/20/89/33/555208933.db2.gz HKMRULDOTWQIDU-LBPRGKRZSA-N 0 0 466.566 3.649 50 5 JHBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000009462244 555231120 /nfs/dbraw/zinc/23/11/20/555231120.db2.gz OYHNENUORQOPTP-IBGZPJMESA-N 0 0 455.518 3.839 50 5 JHBARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1Cl ZINC000009507075 555290898 /nfs/dbraw/zinc/29/08/98/555290898.db2.gz WACYPFHHTKKADJ-UHFFFAOYSA-N 0 0 488.349 3.950 50 5 JHBARN CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000009539737 555331760 /nfs/dbraw/zinc/33/17/60/555331760.db2.gz DWJXCAVHXADUME-UHFFFAOYSA-N 0 0 471.388 3.573 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(Br)cc1Cl ZINC000009547904 555344499 /nfs/dbraw/zinc/34/44/99/555344499.db2.gz NEEPHTBSPGHKIU-UHFFFAOYSA-N 0 0 477.720 3.824 50 5 JHBARN CC[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009583157 555390813 /nfs/dbraw/zinc/39/08/13/555390813.db2.gz LAPRCPLDUYIMGA-FZKQIMNGSA-N 0 0 486.529 3.863 50 5 JHBARN O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nc2ccc(Cl)cc2n1CCO ZINC000009587851 555399899 /nfs/dbraw/zinc/39/98/99/555399899.db2.gz LFOOKZVQJTZZIB-UHFFFAOYSA-N 0 0 472.807 3.764 50 5 JHBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccccc1Br ZINC000009632520 555463533 /nfs/dbraw/zinc/46/35/33/555463533.db2.gz SLBVFCKRSVFYSL-LLVKDONJSA-N 0 0 469.723 3.908 50 5 JHBARN Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 ZINC000019884793 555528470 /nfs/dbraw/zinc/52/84/70/555528470.db2.gz CGXIETUZAHVOIE-UHFFFAOYSA-N 0 0 494.573 3.662 50 5 JHBARN CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 ZINC000009971683 555569971 /nfs/dbraw/zinc/56/99/71/555569971.db2.gz YSSOVUMSFWAWOH-UHFFFAOYSA-N 0 0 451.571 3.616 50 5 JHBARN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 ZINC000009971919 555570505 /nfs/dbraw/zinc/57/05/05/555570505.db2.gz PJBHNUJCBKJMDP-QFIPXVFZSA-N 0 0 468.554 3.935 50 5 JHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1SC(F)F ZINC000010100367 555617864 /nfs/dbraw/zinc/61/78/64/555617864.db2.gz MYIZRKHKADYMKO-UHFFFAOYSA-N 0 0 467.450 3.542 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013811596 555628539 /nfs/dbraw/zinc/62/85/39/555628539.db2.gz VODICKRBOLSNKG-XOEOCAAJSA-N 0 0 472.526 3.809 50 5 JHBARN COc1cc(CCNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c([N+](=O)[O-])cc1OC ZINC000010364833 555697635 /nfs/dbraw/zinc/69/76/35/555697635.db2.gz BDNGOTNLHDSDMI-UHFFFAOYSA-N 0 0 468.485 3.788 50 5 JHBARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccccc1Br ZINC000010810228 555741533 /nfs/dbraw/zinc/74/15/33/555741533.db2.gz WSQVEWYYCXCDLI-CYBMUJFWSA-N 0 0 470.345 3.551 50 5 JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3cc([N+](=O)[O-])ccc3Cl)cc2)C1 ZINC000010898762 555745727 /nfs/dbraw/zinc/74/57/27/555745727.db2.gz QWQGPKCSDHVLIL-HNNXBMFYSA-N 0 0 465.959 3.941 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)C(CC)CC ZINC000011691287 555800359 /nfs/dbraw/zinc/80/03/59/555800359.db2.gz PSVSSCFFAPJRGA-OLFWJLLRSA-N 0 0 472.545 3.738 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 ZINC000020533156 555804471 /nfs/dbraw/zinc/80/44/71/555804471.db2.gz WDKSHQXVVHSSAZ-XOEOCAAJSA-N 0 0 490.516 3.948 50 5 JHBARN COc1ccc(Oc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000015165001 555881422 /nfs/dbraw/zinc/88/14/22/555881422.db2.gz KRPWPSQTEBWNGK-CYBMUJFWSA-N 0 0 451.457 3.725 50 5 JHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1 ZINC000015208109 555884539 /nfs/dbraw/zinc/88/45/39/555884539.db2.gz BKSYXMSYKSTEED-UHFFFAOYSA-N 0 0 482.562 3.842 50 5 JHBARN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000012527855 555996275 /nfs/dbraw/zinc/99/62/75/555996275.db2.gz FWZJNNOBLDLEED-UHFFFAOYSA-N 0 0 458.323 3.615 50 5 JHBARN O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCCN1CCOCC1 ZINC000015838090 556021711 /nfs/dbraw/zinc/02/17/11/556021711.db2.gz NTKPEJLKHFJUTJ-OAQYLSRUSA-N 0 0 483.908 3.622 50 5 JHBARN Cc1ccc([C@@H](CNC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)N2CCOCC2)o1 ZINC000012558064 556047163 /nfs/dbraw/zinc/04/71/63/556047163.db2.gz KPHDGGVUNGEHRP-JOCHJYFZSA-N 0 0 456.543 3.536 50 5 JHBARN Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1F ZINC000012558632 556048507 /nfs/dbraw/zinc/04/85/07/556048507.db2.gz RJMIDENMZAJPER-IBGZPJMESA-N 0 0 461.519 3.746 50 5 JHBARN CC(C)C[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000012562495 556056622 /nfs/dbraw/zinc/05/66/22/556056622.db2.gz QQIURNAMESHFSE-IBGZPJMESA-N 0 0 486.535 3.693 50 5 JHBARN COc1ccc(-n2cnn(CN3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)c2=S)cc1 ZINC000012562851 556057445 /nfs/dbraw/zinc/05/74/45/556057445.db2.gz LMEWRSJSBYTZQA-UHFFFAOYSA-N 0 0 460.947 3.753 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC(Cc2ccccc2)CC1 ZINC000012564075 556059485 /nfs/dbraw/zinc/05/94/85/556059485.db2.gz SPRGMKCBHSALLZ-UHFFFAOYSA-N 0 0 451.523 3.833 50 5 JHBARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000015945340 556081593 /nfs/dbraw/zinc/08/15/93/556081593.db2.gz WURBJLBPLOISAE-ZKKFKWFVSA-N 0 0 455.426 3.688 50 5 JHBARN NC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000023955936 556104216 /nfs/dbraw/zinc/10/42/16/556104216.db2.gz XRIWSSPLRBVSBK-UHFFFAOYSA-N 0 0 466.488 3.879 50 5 JHBARN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015999082 556104303 /nfs/dbraw/zinc/10/43/03/556104303.db2.gz XDZQKYCZRXQFDB-CBPXPLCBSA-N 0 0 455.426 3.586 50 5 JHBARN COc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c([N+](=O)[O-])cc1OC(F)F ZINC000012931313 556148151 /nfs/dbraw/zinc/14/81/51/556148151.db2.gz ICGBUJJZEDLRQJ-UHFFFAOYSA-N 0 0 480.449 3.903 50 5 JHBARN O=C(C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N(Cc1ccccc1F)C1CC1 ZINC000024840937 556159917 /nfs/dbraw/zinc/15/99/17/556159917.db2.gz BNSDSVKIYBEUCP-UHFFFAOYSA-N 0 0 495.960 3.979 50 5 JHBARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012983691 556177022 /nfs/dbraw/zinc/17/70/22/556177022.db2.gz LBWAEMWAHGYMDM-LBPRGKRZSA-N 0 0 450.421 3.820 50 5 JHBARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000012983690 556177066 /nfs/dbraw/zinc/17/70/66/556177066.db2.gz LBWAEMWAHGYMDM-GFCCVEGCSA-N 0 0 450.421 3.820 50 5 JHBARN O=[N+]([O-])c1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000013038107 556235065 /nfs/dbraw/zinc/23/50/65/556235065.db2.gz IQNFAXMKJXQBHN-UHFFFAOYSA-N 0 0 494.621 3.637 50 5 JHBARN O=C(Nc1c2cnn(-c3ccccc3)c2nc(=O)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000017200376 556239247 /nfs/dbraw/zinc/23/92/47/556239247.db2.gz CMCHOQBQNBBRHX-UHFFFAOYSA-N 0 0 452.430 3.732 50 5 biogenic JHBARN CNc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)cc1[N+](=O)[O-] ZINC000017721010 556264131 /nfs/dbraw/zinc/26/41/31/556264131.db2.gz DLCXWAVHLBTHNB-HSZRJFAPSA-N 0 0 461.474 3.854 50 5 JHBARN O=C(NCCc1ccc2c(c1)OCO2)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000026912455 556265877 /nfs/dbraw/zinc/26/58/77/556265877.db2.gz CJFVERCHXNOTTL-UHFFFAOYSA-N 0 0 465.428 3.918 50 5 JHBARN CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018032541 556278285 /nfs/dbraw/zinc/27/82/85/556278285.db2.gz DECWLHVNAHLOPI-ZLNRFVROSA-N 0 0 472.457 3.604 50 5 JHBARN Cc1nc2ccccc2n1CCNc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000018061701 556281943 /nfs/dbraw/zinc/28/19/43/556281943.db2.gz LENOLAKNNLKKDL-INIZCTEOSA-N 0 0 457.556 3.786 50 5 JHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000018079664 556284771 /nfs/dbraw/zinc/28/47/71/556284771.db2.gz JDRGRRULKGKXPL-UHFFFAOYSA-N 0 0 494.426 3.777 50 5 JHBARN O=C1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000027527486 556288089 /nfs/dbraw/zinc/28/80/89/556288089.db2.gz AQHKTGCHTABXCG-ROUUACIJSA-N 0 0 498.860 3.971 50 5 JHBARN O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000018234532 556313998 /nfs/dbraw/zinc/31/39/98/556313998.db2.gz HQNIFGBGVGFYCE-UHFFFAOYSA-N 0 0 463.515 3.545 50 5 JHBARN O=C(NC1CC1)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000030623018 556368988 /nfs/dbraw/zinc/36/89/88/556368988.db2.gz NDRZNQJVRIMORT-UHFFFAOYSA-N 0 0 469.851 3.881 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(c2nc3ccccc3s2)CC1 ZINC000032913347 556537812 /nfs/dbraw/zinc/53/78/12/556537812.db2.gz HMQGSPFNRJPTJS-UHFFFAOYSA-N 0 0 487.607 3.706 50 5 JHBARN CCOC(=O)c1sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c(C(=O)OCC)c1C ZINC000008682548 562951455 /nfs/dbraw/zinc/95/14/55/562951455.db2.gz JCODPYNGHIBPGX-UHFFFAOYSA-N 0 0 486.934 3.895 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(F)(F)F ZINC000062566691 569611152 /nfs/dbraw/zinc/61/11/52/569611152.db2.gz CXBQLAKYVIBHRK-UHFFFAOYSA-N 0 0 468.417 3.550 50 5 JHBARN COc1cc([C@@H]2OC(c3cccnc3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000064819753 569636016 /nfs/dbraw/zinc/63/60/16/569636016.db2.gz MMNRAFOITKAFSJ-QFIPXVFZSA-N 0 0 479.405 3.938 50 5 JHBARN COc1cc([C@@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000064819757 569636051 /nfs/dbraw/zinc/63/60/51/569636051.db2.gz YNTVRLPUAXGXMR-QFIPXVFZSA-N 0 0 479.405 3.938 50 5 JHBARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O ZINC000034795158 569660798 /nfs/dbraw/zinc/66/07/98/569660798.db2.gz RMPYDZRMIMEBAX-NJPLLEPOSA-N 0 0 473.463 3.779 50 5 JHBARN CCCCOc1ncccc1CNC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000068778805 569692234 /nfs/dbraw/zinc/69/22/34/569692234.db2.gz QGNRDKYWBKCCSL-UHFFFAOYSA-N 0 0 485.518 3.866 50 5 JHBARN O=C(CCn1cc([N+](=O)[O-])cn1)Nc1nc2cc(Cl)ccc2n1CCCc1ccccc1 ZINC000072296348 569701897 /nfs/dbraw/zinc/70/18/97/569701897.db2.gz FYTCDHWIPNGYRR-UHFFFAOYSA-N 0 0 452.902 4.456 50 5 JHBARN CNc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000089395999 569718368 /nfs/dbraw/zinc/71/83/68/569718368.db2.gz VMMLWDFKNLOPRP-UHFFFAOYSA-N 0 0 463.446 3.672 50 5 JHBARN COC(=O)c1cccc(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c1 ZINC000089453642 569718447 /nfs/dbraw/zinc/71/84/47/569718447.db2.gz YHBOLJSLCSPZEV-UHFFFAOYSA-N 0 0 457.464 3.934 50 5 JHBARN O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@H](c2nnc3n2CCC3)C1 ZINC000089768309 569719692 /nfs/dbraw/zinc/71/96/92/569719692.db2.gz SRIZMTBHYDUNJH-INIZCTEOSA-N 0 0 492.502 3.774 50 5 JHBARN O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000035894685 569723065 /nfs/dbraw/zinc/72/30/65/569723065.db2.gz YGBHHEAYYSWPMO-ZCYQVOJMSA-N 0 0 460.509 3.918 50 5 JHBARN COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC(C)C)[C@H]2C1 ZINC000035894772 569723233 /nfs/dbraw/zinc/72/32/33/569723233.db2.gz FMICEMUMVIKACQ-SIKLNZKXSA-N 0 0 472.973 3.897 50 5 JHBARN COCCN(CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)C(C)C ZINC000035946562 569733745 /nfs/dbraw/zinc/73/37/45/569733745.db2.gz BSKVIOZNNWUPRM-JOCHJYFZSA-N 0 0 470.501 3.543 50 5 JHBARN C[C@H](NC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1 ZINC000036252222 569758522 /nfs/dbraw/zinc/75/85/22/569758522.db2.gz FQJYMIBYNOGKHE-CYFREDJKSA-N 0 0 464.566 3.789 50 5 JHBARN Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccccc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100851488 569772444 /nfs/dbraw/zinc/77/24/44/569772444.db2.gz IQWQYIUQXORKED-UHFFFAOYSA-N 0 0 463.541 3.724 50 5 JHBARN COC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1cc2ccccc2cc1OC ZINC000100876532 569773672 /nfs/dbraw/zinc/77/36/72/569773672.db2.gz NXXQYZKKWPIEBI-FCQUAONHSA-N 0 0 451.460 3.687 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(CCSc2ccccc2)CC1 ZINC000036397250 569775165 /nfs/dbraw/zinc/77/51/65/569775165.db2.gz LPXYMZZBQOKUPS-UHFFFAOYSA-N 0 0 490.651 3.684 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000100961836 569777911 /nfs/dbraw/zinc/77/79/11/569777911.db2.gz YVABIXBWEIIYHN-NEWJYFPISA-N 0 0 498.470 3.762 50 5 JHBARN O=C(Nc1ccn(Cc2ccccc2Cl)n1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21 ZINC000036619233 569778531 /nfs/dbraw/zinc/77/85/31/569778531.db2.gz LBPSNEYJPYPMDL-UHFFFAOYSA-N 0 0 474.868 3.850 50 5 JHBARN N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101037334 569780335 /nfs/dbraw/zinc/78/03/35/569780335.db2.gz GSOBNRVLRKYABX-UHFFFAOYSA-N 0 0 476.945 3.663 50 5 JHBARN COc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)ncn1 ZINC000037356389 569783336 /nfs/dbraw/zinc/78/33/36/569783336.db2.gz FAJSNGULKXBSJO-KRWDZBQOSA-N 0 0 463.494 3.845 50 5 JHBARN N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000101159571 569784969 /nfs/dbraw/zinc/78/49/69/569784969.db2.gz JCIPKZHMSVUWEG-UHFFFAOYSA-N 0 0 483.959 3.955 50 5 JHBARN COc1ccccc1NC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccccc2)c1=N ZINC000101158835 569785034 /nfs/dbraw/zinc/78/50/34/569785034.db2.gz GGSDPPFJFCLEES-UHFFFAOYSA-N 0 0 465.513 3.632 50 5 JHBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000101163204 569785191 /nfs/dbraw/zinc/78/51/91/569785191.db2.gz UMELOHDUPDQROW-UHFFFAOYSA-N 0 0 497.530 3.563 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(F)c(F)c1 ZINC000101177228 569786177 /nfs/dbraw/zinc/78/61/77/569786177.db2.gz HNOPCSNKHZBIGR-QUPMIFSKSA-N 0 0 480.471 3.501 50 5 JHBARN CCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cc2ccccc2o1 ZINC000101177190 569786198 /nfs/dbraw/zinc/78/61/98/569786198.db2.gz GVWMTLRMZYFISA-WEMUOSSPSA-N 0 0 470.485 3.723 50 5 JHBARN N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101220264 569787323 /nfs/dbraw/zinc/78/73/23/569787323.db2.gz CEJYNZYICACSAD-UHFFFAOYSA-N 0 0 469.932 3.760 50 5 JHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([C@H](C)O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000101648640 569802412 /nfs/dbraw/zinc/80/24/12/569802412.db2.gz DYULYIMDFUCXJT-MUUJNTARSA-N 0 0 484.508 3.925 50 5 JHBARN O=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@]3(N4CCOCC4)CCCC[C@H]23)cc1 ZINC000039931536 569812400 /nfs/dbraw/zinc/81/24/00/569812400.db2.gz YXOCHVFWZZIHLA-XUZZJYLKSA-N 0 0 480.956 3.964 50 5 JHBARN CC(C)NC(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1 ZINC000040024879 569814189 /nfs/dbraw/zinc/81/41/89/569814189.db2.gz XSPRDBZTOQTPQN-UHFFFAOYSA-N 0 0 451.449 3.864 50 5 JHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102748742 569820539 /nfs/dbraw/zinc/82/05/39/569820539.db2.gz DYHQKHKMFMAKLY-QFIPXVFZSA-N 0 0 493.545 3.834 50 5 JHBARN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000102781300 569823780 /nfs/dbraw/zinc/82/37/80/569823780.db2.gz UNLNYSMNUQKREA-BGYRXZFFSA-N 0 0 452.486 3.740 50 5 JHBARN O=c1c2cc3c(ccn(-c4nc(C5CCCCC5)n[nH]4)c3=O)nc2ccn1Cc1ccccc1 ZINC000040399029 569826206 /nfs/dbraw/zinc/82/62/06/569826206.db2.gz VAICPLVOESFLJR-UHFFFAOYSA-N 0 0 452.518 3.915 50 5 JHBARN O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000104916303 569846949 /nfs/dbraw/zinc/84/69/49/569846949.db2.gz PGXMAHYSXGFDBP-WIOPSUGQSA-N 0 0 460.509 3.918 50 5 JHBARN O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000104920622 569847322 /nfs/dbraw/zinc/84/73/22/569847322.db2.gz YGBHHEAYYSWPMO-ILBGXUMGSA-N 0 0 460.509 3.918 50 5 JHBARN 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O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000016237783 527511816 /nfs/dbraw/zinc/51/18/16/527511816.db2.gz PDQIAAWKXYVEIZ-UHFFFAOYSA-N 0 0 452.492 3.633 50 5 JHBARN O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000016393739 527668661 /nfs/dbraw/zinc/66/86/61/527668661.db2.gz WYYDWWNMBVYBCN-UHFFFAOYSA-N 0 0 486.572 3.912 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C(C)=O)c3ccccc3C2c2ccccc21 ZINC000000708052 553764886 /nfs/dbraw/zinc/76/48/86/553764886.db2.gz VZWUIWMKUCTVNT-PGAZUGQPSA-N 0 0 468.465 3.743 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000843074 553793946 /nfs/dbraw/zinc/79/39/46/553793946.db2.gz NXCNCNCRVFGIIO-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C ZINC000001176373 553926714 /nfs/dbraw/zinc/92/67/14/553926714.db2.gz PSIPSRHIAMICGQ-JOCHJYFZSA-N 0 0 486.480 3.845 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]23)C1O ZINC000001310257 553941168 /nfs/dbraw/zinc/94/11/68/553941168.db2.gz DMPVFPMIFJRWHE-OLKYXYMISA-N 0 0 480.480 3.665 50 5 JHBARN COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1[N+](=O)[O-] ZINC000002064379 554019452 /nfs/dbraw/zinc/01/94/52/554019452.db2.gz LKSMRRJJDQVJDQ-UHFFFAOYSA-N 0 0 462.491 3.773 50 5 JHBARN COc1ccc2c3ccc(OC(=O)CCNS(=O)(=O)c4ccc(C)cc4)c(C)c3oc(=O)c2c1 ZINC000002092774 554036172 /nfs/dbraw/zinc/03/61/72/554036172.db2.gz WKOSNIJSGRBXGT-UHFFFAOYSA-N 0 0 481.526 3.846 50 5 biogenic JHBARN CN(c1nc2ccccc2n2c(-c3cccc([N+](=O)[O-])c3)nnc12)S(=O)(=O)c1ccccc1 ZINC000002327733 554150114 /nfs/dbraw/zinc/15/01/14/554150114.db2.gz XACYBQIECHQFFA-UHFFFAOYSA-N 0 0 460.475 3.678 50 5 JHBARN COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1[N+](=O)[O-] ZINC000002405675 554188314 /nfs/dbraw/zinc/18/83/14/554188314.db2.gz NHWORLYBMCZAAS-JYRVWZFOSA-N 0 0 450.188 3.553 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@@H](C)C5)cc1 ZINC000002408703 554190429 /nfs/dbraw/zinc/19/04/29/554190429.db2.gz QIRUDTWFELJOSH-GFCCVEGCSA-N 0 0 479.591 3.851 50 5 JHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002439398 554209030 /nfs/dbraw/zinc/20/90/30/554209030.db2.gz NPSYARAUOOCZPD-UHFFFAOYSA-N 0 0 457.534 3.972 50 5 JHBARN CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000002447992 554215266 /nfs/dbraw/zinc/21/52/66/554215266.db2.gz PCHWWYVHQUYFQM-OAQYLSRUSA-N 0 0 451.500 3.917 50 5 JHBARN O=C(CCc1c[nH]c2ccccc12)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002653134 554269143 /nfs/dbraw/zinc/26/91/43/554269143.db2.gz DZWPVIVCHWJLOU-UHFFFAOYSA-N 0 0 456.505 3.937 50 5 JHBARN COC(=O)c1sc2ncn3nc(-c4cccc(Cn5cc(Cl)c([N+](=O)[O-])n5)c4)nc3c2c1C ZINC000002805028 554355751 /nfs/dbraw/zinc/35/57/51/554355751.db2.gz BHLUGUNEZAKEGT-UHFFFAOYSA-N 0 0 483.897 3.907 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002852468 554380415 /nfs/dbraw/zinc/38/04/15/554380415.db2.gz YUECJZBJFWVNRF-UHFFFAOYSA-N 0 0 473.482 3.885 50 5 JHBARN COc1cc2c(=O)[nH]c3c(C(=O)NC4CCCCC4)c4nc5ccccc5nc4n3c2cc1OC ZINC000006143829 554509575 /nfs/dbraw/zinc/50/95/75/554509575.db2.gz XWVOUEXCDTWJMU-UHFFFAOYSA-N 0 0 471.517 3.957 50 5 JHBARN CCCCOCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2cccc([N+](=O)[O-])c2)C1=O ZINC000008743241 554645999 /nfs/dbraw/zinc/64/59/99/554645999.db2.gz ZSRQHBNJOLHOFB-ZEQKJWHPSA-N 0 0 490.560 3.968 50 5 JHBARN Nn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl ZINC000008824552 554711639 /nfs/dbraw/zinc/71/16/39/554711639.db2.gz XMYCQBBNWSBKGN-UHFFFAOYSA-N 0 0 457.274 3.744 50 5 JHBARN CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000008834359 554732195 /nfs/dbraw/zinc/73/21/95/554732195.db2.gz ADWMLDGPUNYTKD-HSZRJFAPSA-N 0 0 499.520 3.887 50 5 JHBARN COc1cc(CN(Cc2ccco2)C(=O)COc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000008869875 554764127 /nfs/dbraw/zinc/76/41/27/554764127.db2.gz ZFPYDWJYSQJMKH-UHFFFAOYSA-N 0 0 456.451 3.821 50 5 JHBARN CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000008948573 554833523 /nfs/dbraw/zinc/83/35/23/554833523.db2.gz LIMAFZSMLLDRNG-QFIPXVFZSA-N 0 0 458.902 3.951 50 5 JHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCc2ccccc2C1 ZINC000009046655 554870770 /nfs/dbraw/zinc/87/07/70/554870770.db2.gz MUQRCPXWUMIFQV-UHFFFAOYSA-N 0 0 496.564 3.808 50 5 JHBARN COC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(I)ccc12 ZINC000009087041 554889319 /nfs/dbraw/zinc/88/93/19/554889319.db2.gz XEITXTKFWNRWAR-UHFFFAOYSA-N 0 0 470.226 3.681 50 5 JHBARN Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cs2)cc1 ZINC000009119736 554911312 /nfs/dbraw/zinc/91/13/12/554911312.db2.gz SKKCXRWXQLBVEY-UHFFFAOYSA-N 0 0 496.545 3.735 50 5 JHBARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cccc(C)c1 ZINC000009185535 554958274 /nfs/dbraw/zinc/95/82/74/554958274.db2.gz QRLXRWTWKNYIOJ-UHFFFAOYSA-N 0 0 472.545 3.984 50 5 JHBARN C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009219693 554988540 /nfs/dbraw/zinc/98/85/40/554988540.db2.gz GEIKUHWHRFBVJP-NSHDSACASA-N 0 0 459.256 3.931 50 5 JHBARN CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cc([N+](=O)[O-])cnc1C ZINC000009244420 555019223 /nfs/dbraw/zinc/01/92/23/555019223.db2.gz NQKOFHOBAMANEH-UHFFFAOYSA-N 0 0 459.436 3.592 50 5 JHBARN CCCCC(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC ZINC000009290884 555065313 /nfs/dbraw/zinc/06/53/13/555065313.db2.gz KBMNFIAZXLJDIB-UHFFFAOYSA-N 0 0 456.499 3.821 50 5 JHBARN CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)Nc4ccccc4)n23)CO1 ZINC000009291916 555066603 /nfs/dbraw/zinc/06/66/03/555066603.db2.gz JMWKMGBHKKOMFT-UHFFFAOYSA-N 0 0 465.564 3.569 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000009403210 555161338 /nfs/dbraw/zinc/16/13/38/555161338.db2.gz PXZNFQCHERPSAT-UHFFFAOYSA-N 0 0 487.818 3.899 50 5 JHBARN CCN(CC)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000009404974 555163631 /nfs/dbraw/zinc/16/36/31/555163631.db2.gz XJIOAXIRLTXGDR-UHFFFAOYSA-N 0 0 460.537 3.983 50 5 JHBARN CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(CCc3ccccc3)C2=O)[C@@H]1c1ccccc1 ZINC000009452191 555224392 /nfs/dbraw/zinc/22/43/92/555224392.db2.gz AZKYTBZECQIAGU-HOFKKMOUSA-N 0 0 484.512 3.636 50 5 JHBARN COCCn1c(C)cc(C(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C ZINC000009492724 555273357 /nfs/dbraw/zinc/27/33/57/555273357.db2.gz MLGJCAFADRYHNU-UHFFFAOYSA-N 0 0 457.405 3.516 50 5 JHBARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000009493167 555274699 /nfs/dbraw/zinc/27/46/99/555274699.db2.gz MOLQPPBMHFDHHW-UHFFFAOYSA-N 0 0 452.389 3.778 50 5 JHBARN CCc1cc2oc(=O)cc(COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)c2cc1Cl ZINC000009493437 555275473 /nfs/dbraw/zinc/27/54/73/555275473.db2.gz PKTGUNIEQLKNEB-UHFFFAOYSA-N 0 0 465.867 3.678 50 5 JHBARN O=C(COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000009507562 555292266 /nfs/dbraw/zinc/29/22/66/555292266.db2.gz SEEQNJKFUHZFRL-CCEZHUSRSA-N 0 0 481.486 3.803 50 5 JHBARN O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000009511200 555300860 /nfs/dbraw/zinc/30/08/60/555300860.db2.gz LGSCHACPGKWTJI-FQEVSTJZSA-N 0 0 477.864 3.929 50 5 JHBARN CCn1cnc2c1c(=O)n(Cc1cc(=O)oc3ccc4ccccc4c13)c(=O)n2Cc1ccccc1 ZINC000009545003 555337466 /nfs/dbraw/zinc/33/74/66/555337466.db2.gz MFBNPVURDXICPR-UHFFFAOYSA-N 0 0 478.508 3.736 50 5 JHBARN COc1cc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000009634281 555338991 /nfs/dbraw/zinc/33/89/91/555338991.db2.gz NCBMZXVGFCSESL-UHFFFAOYSA-N 0 0 482.493 3.891 50 5 JHBARN C[C@@H](NC(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 ZINC000009545909 555339461 /nfs/dbraw/zinc/33/94/61/555339461.db2.gz XBBRBZZZQDGQEA-ZJRYTYELSA-N 0 0 499.593 3.752 50 5 JHBARN CC(C)OC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C[C@@H](C)CC2 ZINC000013147851 555347540 /nfs/dbraw/zinc/34/75/40/555347540.db2.gz UIHFZYPZJZYORH-NSHDSACASA-N 0 0 450.469 3.735 50 5 JHBARN Cn1cnnc1Sc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000009643638 555356482 /nfs/dbraw/zinc/35/64/82/555356482.db2.gz BFGLIHXZDFTYJM-UHFFFAOYSA-N 0 0 474.930 3.617 50 5 JHBARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000009644328 555357061 /nfs/dbraw/zinc/35/70/61/555357061.db2.gz BWJMZCXGAMGRRU-UHFFFAOYSA-N 0 0 485.518 3.538 50 5 JHBARN COc1cc(C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c([N+](=O)[O-])cc1OC ZINC000009569364 555367101 /nfs/dbraw/zinc/36/71/01/555367101.db2.gz DHVWESVNXOKHTP-OAQYLSRUSA-N 0 0 492.481 3.598 50 5 JHBARN O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009662185 555367622 /nfs/dbraw/zinc/36/76/22/555367622.db2.gz MDGDBAHLLDVPHG-UHFFFAOYSA-N 0 0 476.441 3.734 50 5 JHBARN COc1ccc(C2=NN(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)[C@H](c3ccco3)C2)cc1 ZINC000009662629 555369070 /nfs/dbraw/zinc/36/90/70/555369070.db2.gz KXNFKMMJXIHIFZ-INIZCTEOSA-N 0 0 455.448 3.793 50 5 JHBARN O=C(c1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000009580654 555386516 /nfs/dbraw/zinc/38/65/16/555386516.db2.gz MUIJMRHRMCGIGM-UHFFFAOYSA-N 0 0 468.487 3.639 50 5 JHBARN Cc1ccc(Nc2nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cs2)cc1 ZINC000009670329 555386965 /nfs/dbraw/zinc/38/69/65/555386965.db2.gz WZSUOQJNSCMQQN-UHFFFAOYSA-N 0 0 490.563 3.703 50 5 JHBARN COc1cc(CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc(OC)c1OC ZINC000009670520 555387523 /nfs/dbraw/zinc/38/75/23/555387523.db2.gz XCDIFWPNKSXHCS-UHFFFAOYSA-N 0 0 486.399 3.754 50 5 JHBARN Cc1cc(I)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000009601692 555426783 /nfs/dbraw/zinc/42/67/83/555426783.db2.gz ROYUADGAXXNMOB-UHFFFAOYSA-N 0 0 455.277 3.943 50 5 JHBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000009601710 555426831 /nfs/dbraw/zinc/42/68/31/555426831.db2.gz RNOFKKNMAOVWOL-UHFFFAOYSA-N 0 0 460.737 3.522 50 5 JHBARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1C ZINC000009715674 555447917 /nfs/dbraw/zinc/44/79/17/555447917.db2.gz NXKICJBUBXHKHO-UHFFFAOYSA-N 0 0 457.361 3.531 50 5 JHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000009631499 555460395 /nfs/dbraw/zinc/46/03/95/555460395.db2.gz YAAXKIGWCZLTQL-UHFFFAOYSA-N 0 0 481.509 3.667 50 5 JHBARN COc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000009743810 555475249 /nfs/dbraw/zinc/47/52/49/555475249.db2.gz HOTWXGWICCQTCT-UHFFFAOYSA-N 0 0 460.497 3.830 50 5 JHBARN CCOC(=O)c1c(C)oc2nc(COC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc(N)c21 ZINC000009749964 555481834 /nfs/dbraw/zinc/48/18/34/555481834.db2.gz QEOFHVQGSRXLGK-UHFFFAOYSA-N 0 0 483.481 3.546 50 5 JHBARN CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2Cl)CC1 ZINC000009851617 555554620 /nfs/dbraw/zinc/55/46/20/555554620.db2.gz QAYPEJBOYOUPRV-UHFFFAOYSA-N 0 0 460.918 3.714 50 5 JHBARN Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000020034536 555609124 /nfs/dbraw/zinc/60/91/24/555609124.db2.gz CUJCZHIBCKHGAM-UHFFFAOYSA-N 0 0 451.548 3.999 50 5 JHBARN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000013761493 555612518 /nfs/dbraw/zinc/61/25/18/555612518.db2.gz ZLGDGRLTDMLDDP-RUZDIDTESA-N 0 0 461.426 3.731 50 5 JHBARN O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000013816053 555629325 /nfs/dbraw/zinc/62/93/25/555629325.db2.gz BYOKQPLVILKYTH-XOEOCAAJSA-N 0 0 472.526 3.809 50 5 JHBARN C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000013856373 555634622 /nfs/dbraw/zinc/63/46/22/555634622.db2.gz WHTIDCHHOSZRDG-LJQANCHMSA-N 0 0 467.547 3.928 50 5 JHBARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)cc1 ZINC000010218699 555651441 /nfs/dbraw/zinc/65/14/41/555651441.db2.gz ZIAGZMUIJRMPJY-UHFFFAOYSA-N 0 0 467.550 3.981 50 5 JHBARN COc1ccc(-c2csc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1 ZINC000013946135 555657910 /nfs/dbraw/zinc/65/79/10/555657910.db2.gz UZBSWNDCQUCTAG-UHFFFAOYSA-N 0 0 499.574 3.690 50 5 JHBARN CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000010252899 555661399 /nfs/dbraw/zinc/66/13/99/555661399.db2.gz JCFKCLQRDKYIKP-UHFFFAOYSA-N 0 0 482.543 3.779 50 5 JHBARN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2 ZINC000010697132 555734296 /nfs/dbraw/zinc/73/42/96/555734296.db2.gz NOVXPEGVGKYYAO-QGZVFWFLSA-N 0 0 477.452 3.617 50 5 JHBARN C[C@H](OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000014357312 555796593 /nfs/dbraw/zinc/79/65/93/555796593.db2.gz DYMQLGOEFQRSGN-HOTGVXAUSA-N 0 0 469.494 3.786 50 5 JHBARN COc1cc2c(=O)[nH]c3c(C(=O)NCCC(C)C)c4nc5ccccc5nc4n3c2cc1OC ZINC000011692064 555801064 /nfs/dbraw/zinc/80/10/64/555801064.db2.gz QNSMXLBYXLZOSB-UHFFFAOYSA-N 0 0 459.506 3.670 50 5 JHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([C@@H](C)O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1 ZINC000022109061 555875867 /nfs/dbraw/zinc/87/58/67/555875867.db2.gz DYULYIMDFUCXJT-OUYDTUSXSA-N 0 0 484.508 3.925 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000015628086 555920415 /nfs/dbraw/zinc/92/04/15/555920415.db2.gz INGLACAXPOKTEM-UHFFFAOYSA-N 0 0 477.520 3.508 50 5 JHBARN COCCNc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1[N+](=O)[O-] ZINC000022321250 555921497 /nfs/dbraw/zinc/92/14/97/555921497.db2.gz UFNNLBNFKFIMLD-UHFFFAOYSA-N 0 0 481.578 3.735 50 5 JHBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000012311821 555950451 /nfs/dbraw/zinc/95/04/51/555950451.db2.gz UGBMFHXUOZOXRH-IBGZPJMESA-N 0 0 478.848 3.815 50 5 JHBARN Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1C ZINC000012544414 556020434 /nfs/dbraw/zinc/02/04/34/556020434.db2.gz OCUIHBAXPMWCPU-UHFFFAOYSA-N 0 0 485.548 3.760 50 5 JHBARN O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012557451 556045405 /nfs/dbraw/zinc/04/54/05/556045405.db2.gz IMKSELRPAZOVFP-SFHVURJKSA-N 0 0 452.511 3.746 50 5 JHBARN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1[N+](=O)[O-] ZINC000012560562 556052653 /nfs/dbraw/zinc/05/26/53/556052653.db2.gz JFGULLBSLIWYHM-UHFFFAOYSA-N 0 0 469.475 3.809 50 5 JHBARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012562959 556057580 /nfs/dbraw/zinc/05/75/80/556057580.db2.gz JCIFDIDKIDFWGN-UHFFFAOYSA-N 0 0 499.589 3.808 50 5 JHBARN O=C(Nc1c2ccccc2oc1C(=O)N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000015936397 556074119 /nfs/dbraw/zinc/07/41/19/556074119.db2.gz YEHNSDDXPQAJTI-UHFFFAOYSA-N 0 0 471.473 3.951 50 5 JHBARN COc1ccc([C@@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2[N+](=O)[O-])cc1 ZINC000016037880 556120359 /nfs/dbraw/zinc/12/03/59/556120359.db2.gz OGWHSRIFGMCRDG-OJJQZRKESA-N 0 0 467.485 3.793 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000016038331 556120513 /nfs/dbraw/zinc/12/05/13/556120513.db2.gz JODXSVQUIIKLOV-XQUALCHDSA-N 0 0 480.480 3.623 50 5 JHBARN NC(=O)c1cc([N+](=O)[O-])cn(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)c1=O ZINC000012918547 556137338 /nfs/dbraw/zinc/13/73/38/556137338.db2.gz QZOBZMOAEQDWHD-UHFFFAOYSA-N 0 0 498.967 3.506 50 5 JHBARN Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000012993327 556185609 /nfs/dbraw/zinc/18/56/09/556185609.db2.gz MEECUQAYIAMFKC-UHFFFAOYSA-N 0 0 462.506 3.868 50 5 JHBARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000025211572 556205364 /nfs/dbraw/zinc/20/53/64/556205364.db2.gz VVYKZTVTZIIHFR-UHFFFAOYSA-N 0 0 477.521 3.796 50 5 JHBARN C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000017183884 556235202 /nfs/dbraw/zinc/23/52/02/556235202.db2.gz GDBONTKJJLWSHM-GFCCVEGCSA-N 0 0 465.915 3.613 50 5 JHBARN COc1ccc(C)cc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013039981 556242310 /nfs/dbraw/zinc/24/23/10/556242310.db2.gz JXESQLLQKDHPJF-UHFFFAOYSA-N 0 0 452.433 3.691 50 5 JHBARN O=C(OC[C@H]1[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)C1(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000017241553 556243169 /nfs/dbraw/zinc/24/31/69/556243169.db2.gz FYAMVYYCPUATIZ-IYBDPMFKSA-N 0 0 469.233 3.937 50 5 JHBARN COC(=O)c1c(C)c2ccccc2nc1COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000017661684 556263570 /nfs/dbraw/zinc/26/35/70/556263570.db2.gz FIRLSDGXDLQNNE-UHFFFAOYSA-N 0 0 485.518 3.602 50 5 JHBARN CCCN(C(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(C)cs1)[C@@H]1CCS(=O)(=O)C1 ZINC000013071870 556270494 /nfs/dbraw/zinc/27/04/94/556270494.db2.gz IPGDYZHMCBZYIV-CQSZACIVSA-N 0 0 455.583 3.550 50 5 JHBARN COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000027521899 556285156 /nfs/dbraw/zinc/28/51/56/556285156.db2.gz MAAFPVJTDRYWQT-MOSHPQCFSA-N 0 0 462.418 3.921 50 5 JHBARN O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2cccs2)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000027527446 556287785 /nfs/dbraw/zinc/28/77/85/556287785.db2.gz QUXGWSZOIMBBJI-QZTJIDSGSA-N 0 0 498.860 3.971 50 5 JHBARN CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C ZINC000013101031 556301098 /nfs/dbraw/zinc/30/10/98/556301098.db2.gz PDMLUANSWYCVRO-UHFFFAOYSA-N 0 0 480.271 3.837 50 5 JHBARN CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000018201381 556308910 /nfs/dbraw/zinc/30/89/10/556308910.db2.gz YTCRZRMZZQGPAF-QGZVFWFLSA-N 0 0 472.502 3.553 50 5 JHBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]3(c3ccccc3)N3CCCN23)cc1 ZINC000019173081 556333162 /nfs/dbraw/zinc/33/31/62/556333162.db2.gz RJAZDUONLNAYOO-OASJLCFRSA-N 0 0 484.512 3.666 50 5 JHBARN O=C(COC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000019480644 556348523 /nfs/dbraw/zinc/34/85/23/556348523.db2.gz ROSZFZDMLPYWJE-UHFFFAOYSA-N 0 0 451.357 3.536 50 5 JHBARN O=C(CSc1nc2ccccc2nc1N1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019825324 556396780 /nfs/dbraw/zinc/39/67/80/556396780.db2.gz YHSSIBVRYZUDFD-UHFFFAOYSA-N 0 0 492.605 3.969 50 5 JHBARN CNc1ccc(C(=O)Nc2ccc(CC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] ZINC000031518741 556398663 /nfs/dbraw/zinc/39/86/63/556398663.db2.gz CKRGXSBLIHXZMX-UHFFFAOYSA-N 0 0 473.533 3.780 50 5 JHBARN COc1ccc(OC)c2c1CN(C(=O)c1ccc(N3CCC(C)CC3)c([N+](=O)[O-])c1)C[C@H]2O ZINC000032772682 556490296 /nfs/dbraw/zinc/49/02/96/556490296.db2.gz DCDXQFFQZWQYJF-HXUWFJFHSA-N 0 0 455.511 3.538 50 5 JHBARN Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O ZINC000032911927 556536542 /nfs/dbraw/zinc/53/65/42/556536542.db2.gz HRPQNTOTSNBTPH-SFHVURJKSA-N 0 0 477.521 3.536 50 5 JHBARN COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000008685442 562952448 /nfs/dbraw/zinc/95/24/48/562952448.db2.gz RBEWXWMKIUELTH-LBPRGKRZSA-N 0 0 452.305 3.834 50 5 JHBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCOc2nonc2-c2ccccc2)CC1 ZINC000054959730 569590301 /nfs/dbraw/zinc/59/03/01/569590301.db2.gz RCPYVDUQMFJEDZ-UHFFFAOYSA-N 0 0 463.416 3.865 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C ZINC000033793630 569635192 /nfs/dbraw/zinc/63/51/92/569635192.db2.gz MXIXCOUMDBPOSP-UHFFFAOYSA-N 0 0 463.903 3.695 50 5 JHBARN O=C(NC[C@H]1CCCO1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000034260099 569639992 /nfs/dbraw/zinc/63/99/92/569639992.db2.gz RTVXTEXVIGKRLB-ODAUKNCYSA-N 0 0 461.474 3.921 50 5 JHBARN Cc1ccc(C(=O)N2CCc3nc(N4CCCCC4)nc(N(C)C(C)C)c3C2)cc1[N+](=O)[O-] ZINC000034756385 569656474 /nfs/dbraw/zinc/65/64/74/569656474.db2.gz JPMCKNTVVAZISD-UHFFFAOYSA-N 0 0 452.559 3.727 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccco3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000035375902 569684739 /nfs/dbraw/zinc/68/47/39/569684739.db2.gz SIVAFGOCDXMPMM-BJESRGMDSA-N 0 0 469.453 3.895 50 5 JHBARN COc1ccc(CN2C(=O)[C@H]3CCCN3c3ccc([N+](=O)[O-])cc3[C@@H]2C(=O)NC(C)(C)C)cc1 ZINC000085391701 569709997 /nfs/dbraw/zinc/70/99/97/569709997.db2.gz ACPQLEZTAJCVCS-FGZHOGPDSA-N 0 0 466.538 3.570 50 5 JHBARN COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC3CC3)[C@@H]2C1 ZINC000035870379 569718340 /nfs/dbraw/zinc/71/83/40/569718340.db2.gz NCQXTUJPXSZMNC-UGKGYDQZSA-N 0 0 470.957 3.651 50 5 JHBARN COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000035887632 569721053 /nfs/dbraw/zinc/72/10/53/569721053.db2.gz CXWIZRAMEVVAAM-UHFFFAOYSA-N 0 0 461.522 3.563 50 5 JHBARN CN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1)C(=O)c1ccccc1F ZINC000035945936 569733030 /nfs/dbraw/zinc/73/30/30/569733030.db2.gz 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Cc1ccc(-c2c3c(c4n2CCO[C@@H]4c2cn(C)c4ccccc24)n(C)c(=O)n(C)c3=O)cc1[N+](=O)[O-] ZINC000015109229 555878311 /nfs/dbraw/zinc/87/83/11/555878311.db2.gz MYEMRUYGYOTNMF-RUZDIDTESA-N 0 0 499.527 3.534 50 5 JHBARN O=C(CSc1ccc(F)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000015391541 555903271 /nfs/dbraw/zinc/90/32/71/555903271.db2.gz IVNXLVLUUPXZPP-UHFFFAOYSA-N 0 0 453.498 3.754 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C(C)=O)c3ccccc3C2c2ccccc21 ZINC000012379291 555967345 /nfs/dbraw/zinc/96/73/45/555967345.db2.gz AGTYQKWVABETOH-ZOVQAKDCSA-N 0 0 468.465 3.743 50 5 JHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1C(F)(F)F ZINC000012526818 555995319 /nfs/dbraw/zinc/99/53/19/555995319.db2.gz XOPORWBASAJWTF-UHFFFAOYSA-N 0 0 487.818 3.899 50 5 JHBARN O=C(c1ccc(F)cc1)c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000012533495 556005125 /nfs/dbraw/zinc/00/51/25/556005125.db2.gz ZKUQTKMIHYWOAI-UHFFFAOYSA-N 0 0 486.477 3.778 50 5 JHBARN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc(CCCNC(C)=O)cc1 ZINC000023297296 556038962 /nfs/dbraw/zinc/03/89/62/556038962.db2.gz RFDARDVKSPPLFP-UHFFFAOYSA-N 0 0 455.511 3.549 50 5 JHBARN COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000012554621 556039262 /nfs/dbraw/zinc/03/92/62/556039262.db2.gz ZMGZZIRSEFXEFS-IBGZPJMESA-N 0 0 475.910 3.902 50 5 JHBARN CC(=O)N1CCN(c2ccc(C(=O)N[C@@H](C)c3ccccc3Br)cc2[N+](=O)[O-])CC1 ZINC000012556437 556042558 /nfs/dbraw/zinc/04/25/58/556042558.db2.gz UVAOGXCDMJFAEK-AWEZNQCLSA-N 0 0 475.343 3.517 50 5 JHBARN O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012565266 556062203 /nfs/dbraw/zinc/06/22/03/556062203.db2.gz LLWYBMGYXMPODP-SFHVURJKSA-N 0 0 480.468 3.765 50 5 JHBARN Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cccc1[N+](=O)[O-] ZINC000012583272 556080901 /nfs/dbraw/zinc/08/09/01/556080901.db2.gz HXBYWDYJRGUQDY-UHFFFAOYSA-N 0 0 455.448 3.685 50 5 JHBARN 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Cc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000012939986 556153743 /nfs/dbraw/zinc/15/37/43/556153743.db2.gz VZMKNIKFZQPLHE-KRWDZBQOSA-N 0 0 474.587 3.641 50 5 JHBARN CCOc1ccc2nc(NC(=O)c3cccn(OCc4cccc([N+](=O)[O-])c4)c3=O)sc2c1 ZINC000017315754 556257778 /nfs/dbraw/zinc/25/77/78/556257778.db2.gz RGFKEYMUIHPTQT-UHFFFAOYSA-N 0 0 466.475 3.646 50 5 JHBARN CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000027017669 556269374 /nfs/dbraw/zinc/26/93/74/556269374.db2.gz YLKFRFVCJKSWPI-NRFANRHFSA-N 0 0 474.473 3.990 50 5 JHBARN COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC ZINC000027527572 556288565 /nfs/dbraw/zinc/28/85/65/556288565.db2.gz DWCNYZKJJMDPRW-UHFFFAOYSA-N 0 0 460.446 3.681 50 5 JHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]3(c3ccccc3)N3CCCN23)cc1 ZINC000019168192 556332427 /nfs/dbraw/zinc/33/24/27/556332427.db2.gz RJAZDUONLNAYOO-XFAFFCHDSA-N 0 0 484.512 3.666 50 5 JHBARN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2csc3ccccc23)CC1 ZINC000029965564 556360980 /nfs/dbraw/zinc/36/09/80/556360980.db2.gz FCVCHBMXULXDSO-UHFFFAOYSA-N 0 0 451.957 3.969 50 5 JHBARN CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000008656467 562948641 /nfs/dbraw/zinc/94/86/41/562948641.db2.gz BJRMIBIDQJDYPM-UHFFFAOYSA-N 0 0 471.945 3.769 50 5 JHBARN Cc1cc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])CC2)on1 ZINC000057292148 569596030 /nfs/dbraw/zinc/59/60/30/569596030.db2.gz UQTLLEIDAMELCG-UHFFFAOYSA-N 0 0 485.566 3.631 50 5 JHBARN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCCO4)cc2)cc1 ZINC000032994624 569609926 /nfs/dbraw/zinc/60/99/26/569609926.db2.gz CSSNBBNRARZZGA-UHFFFAOYSA-N 0 0 483.502 3.752 50 5 JHBARN Cc1ccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2ccc([N+](=O)[O-])cc2)n(C)c(=O)n(C)c3=O)cc1 ZINC000064787661 569627943 /nfs/dbraw/zinc/62/79/43/569627943.db2.gz KRMQFIPGKGCJEJ-QHCPKHFHSA-N 0 0 474.517 3.777 50 5 JHBARN 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CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)CC1 ZINC000035744644 569709359 /nfs/dbraw/zinc/70/93/59/569709359.db2.gz LBGHZJRWMNNRNI-UHFFFAOYSA-N 0 0 469.498 3.840 50 5 JHBARN COc1ccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1 ZINC000036311542 569759460 /nfs/dbraw/zinc/75/94/60/569759460.db2.gz NPLXIEUPYDYHHK-XMMPIXPASA-N 0 0 480.565 3.867 50 5 JHBARN Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@@H]4C3=O)c2)cc1[N+](=O)[O-] ZINC000100744758 569768527 /nfs/dbraw/zinc/76/85/27/569768527.db2.gz UJRCGSUNSKWWKQ-LYLBAIIYSA-N 0 0 462.458 3.645 50 5 JHBARN COc1ccc(CCn2c(=N)c(C(=O)N[C@H](C)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100752391 569768951 /nfs/dbraw/zinc/76/89/51/569768951.db2.gz VWMZGNZZXMJTMI-LJQANCHMSA-N 0 0 493.567 3.871 50 5 biogenic JHBARN CCOC(=O)Cn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100877317 569773859 /nfs/dbraw/zinc/77/38/59/569773859.db2.gz LILRYGQQLWRTET-ZZEZOPTASA-N 0 0 464.297 3.678 50 5 JHBARN 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Cc1cn2c(CN3CCN(C(=O)NC(C)(C)C)CC3)c(-c3cccc([N+](=O)[O-])c3)nc2s1 ZINC000037400542 569788149 /nfs/dbraw/zinc/78/81/49/569788149.db2.gz XEXLIOUTMQFPBS-UHFFFAOYSA-N 0 0 456.572 3.905 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)cc1 ZINC000039995754 569813442 /nfs/dbraw/zinc/81/34/42/569813442.db2.gz BHIJAGDPIAXNOV-KRWDZBQOSA-N 0 0 490.534 3.619 50 5 JHBARN CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000102692639 569815872 /nfs/dbraw/zinc/81/58/72/569815872.db2.gz XNXJKHGEFJCZGR-JFIYKMOQSA-N 0 0 483.527 3.539 50 5 JHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747767 569820436 /nfs/dbraw/zinc/82/04/36/569820436.db2.gz RIMGAJHPBDTKLM-QFIPXVFZSA-N 0 0 493.545 3.834 50 5 JHBARN Cn1c([C@@H]2COc3ccccc3O2)nn(CN2CCSc3ccc([N+](=O)[O-])cc32)c1=S ZINC000040155492 569820872 /nfs/dbraw/zinc/82/08/72/569820872.db2.gz OHJGIAMGSZWIEQ-KRWDZBQOSA-N 0 0 457.537 3.942 50 5 JHBARN 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JHBARN O=C(OCc1cc(=O)n2ccccc2n1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000018359305 556320487 /nfs/dbraw/zinc/32/04/87/556320487.db2.gz SFTOSYNTTQCIME-UHFFFAOYSA-N 0 0 476.411 3.581 50 5 JHBARN O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000013114996 556321786 /nfs/dbraw/zinc/32/17/86/556321786.db2.gz FFGJXBMDOGKMRR-UHFFFAOYSA-N 0 0 472.350 3.619 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2cc(C)n([C@@H](C)COC)c2C)c([N+](=O)[O-])c1 ZINC000013120690 556333946 /nfs/dbraw/zinc/33/39/46/556333946.db2.gz PYCQUIMNQITZQK-INIZCTEOSA-N 0 0 481.571 3.513 50 5 JHBARN O=C(CCN1C(=O)CSc2ccccc21)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000019295351 556338121 /nfs/dbraw/zinc/33/81/21/556338121.db2.gz DKYQIBHTSCTSMV-UHFFFAOYSA-N 0 0 497.554 3.895 50 5 JHBARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000030013743 556362640 /nfs/dbraw/zinc/36/26/40/556362640.db2.gz WKLWKWBVEZTZEB-XMMPIXPASA-N 0 0 455.558 3.653 50 5 JHBARN O=C(CCN1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000032903208 556529737 /nfs/dbraw/zinc/52/97/37/556529737.db2.gz MXWCFPDSNMIQIL-UHFFFAOYSA-N 0 0 451.552 3.865 50 5 JHBARN O=C(CCn1ncc2ccc([N+](=O)[O-])cc21)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000032932073 556546900 /nfs/dbraw/zinc/54/69/00/556546900.db2.gz JSICPPWUYMZXMU-UHFFFAOYSA-N 0 0 457.490 3.946 50 5 JHBARN O=C(COC(=O)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)Nc1cc([N+](=O)[O-])ccc1F ZINC000032933361 556549226 /nfs/dbraw/zinc/54/92/26/556549226.db2.gz HDRPXIMXAUAJQY-HNNXBMFYSA-N 0 0 490.797 3.952 50 5 JHBARN Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000032935598 556550901 /nfs/dbraw/zinc/55/09/01/556550901.db2.gz SPDHENCJFTVAAA-UHFFFAOYSA-N 0 0 479.971 3.586 50 5 JHBARN COc1cc2c3nc(-c4ccccc4)nn3c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2cc1OC ZINC000008601994 562945808 /nfs/dbraw/zinc/94/58/08/562945808.db2.gz DPVJOKFXSNQCFP-UHFFFAOYSA-N 0 0 457.446 3.685 50 5 JHBARN O=C(CN1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034786963 569659501 /nfs/dbraw/zinc/65/95/01/569659501.db2.gz LZHVDWOHAANDQR-RUZDIDTESA-N 0 0 490.585 3.588 50 5 JHBARN O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035870316 569718111 /nfs/dbraw/zinc/71/81/11/569718111.db2.gz XIQFAQHOCQYSQR-AOYPEHQESA-N 0 0 456.546 3.821 50 5 JHBARN Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000089633474 569719279 /nfs/dbraw/zinc/71/92/79/569719279.db2.gz XPKNUBPDLUEKHG-DEOSSOPVSA-N 0 0 494.573 3.590 50 5 JHBARN O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H](c2nnc3n2CCC3)C1 ZINC000089768310 569719738 /nfs/dbraw/zinc/71/97/38/569719738.db2.gz SRIZMTBHYDUNJH-MRXNPFEDSA-N 0 0 492.502 3.774 50 5 JHBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000089780754 569719874 /nfs/dbraw/zinc/71/98/74/569719874.db2.gz XTKXGIYMOFAWCS-UHFFFAOYSA-N 0 0 495.941 3.608 50 5 JHBARN COc1cccc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)c1 ZINC000035893163 569722714 /nfs/dbraw/zinc/72/27/14/569722714.db2.gz LROAFAHYIGPZBB-UHFFFAOYSA-N 0 0 477.546 3.938 50 5 JHBARN Cc1cccc(CNC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000036255204 569758749 /nfs/dbraw/zinc/75/87/49/569758749.db2.gz YUEFGEPCFNUCMO-XMMPIXPASA-N 0 0 464.566 3.536 50 5 JHBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3Cc3ccco3)c(=O)n2c1 ZINC000100677442 569766597 /nfs/dbraw/zinc/76/65/97/569766597.db2.gz NLYYJUQJVOTXQJ-UHFFFAOYSA-N 0 0 480.933 3.565 50 5 JHBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000100708083 569767323 /nfs/dbraw/zinc/76/73/23/569767323.db2.gz OLSKTIPQEXMTGI-UHFFFAOYSA-N 0 0 470.554 3.513 50 5 JHBARN COc1ccc(CCn2c(=N)c(C(=O)N[C@@H](C)c3ccccc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000100752390 569768935 /nfs/dbraw/zinc/76/89/35/569768935.db2.gz VWMZGNZZXMJTMI-IBGZPJMESA-N 0 0 493.567 3.871 50 5 biogenic JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCC([C@H](O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C1 ZINC000037205259 569781658 /nfs/dbraw/zinc/78/16/58/569781658.db2.gz PQLZITQHAQZBGZ-MHECFPHRSA-N 0 0 473.595 3.965 50 5 JHBARN CC(C)OCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000101161301 569785224 /nfs/dbraw/zinc/78/52/24/569785224.db2.gz PDIGCNKCCFKZAL-UHFFFAOYSA-N 0 0 479.968 3.527 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101237317 569787770 /nfs/dbraw/zinc/78/77/70/569787770.db2.gz URRNKCCGLYISGN-ZRBLBEILSA-N 0 0 493.447 3.802 50 5 JHBARN O=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000102269788 569811760 /nfs/dbraw/zinc/81/17/60/569811760.db2.gz YBXUBSUHCXCHOA-DEOSSOPVSA-N 0 0 472.501 3.841 50 5 JHBARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 ZINC000040051312 569815020 /nfs/dbraw/zinc/81/50/20/569815020.db2.gz ILRFLVIDOSJUBT-LBPRGKRZSA-N 0 0 483.333 3.829 50 5 JHBARN COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000040139238 569817567 /nfs/dbraw/zinc/81/75/67/569817567.db2.gz UTDYDHLZJQWBSW-UHFFFAOYSA-N 0 0 456.499 3.966 50 5 JHBARN O=C(CCN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000040156930 569821270 /nfs/dbraw/zinc/82/12/70/569821270.db2.gz FHMMGSJCAVKJJU-UHFFFAOYSA-N 0 0 495.540 3.656 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102766024 569822871 /nfs/dbraw/zinc/82/28/71/569822871.db2.gz URRNKCCGLYISGN-DNVJHFABSA-N 0 0 493.447 3.802 50 5 JHBARN CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]1c1ccccc1 ZINC000102777453 569823578 /nfs/dbraw/zinc/82/35/78/569823578.db2.gz SUYYMIDTELSSEV-ATIYNZHBSA-N 0 0 470.485 3.593 50 5 JHBARN C[C@H]1CCCN(S(=O)(=O)c2ccc(N[C@H](CN3CCOCC3)c3ccccc3)c([N+](=O)[O-])c2)C1 ZINC000104104762 569840926 /nfs/dbraw/zinc/84/09/26/569840926.db2.gz PUROQCBPVVYMFW-WMZHIEFXSA-N 0 0 488.610 3.501 50 5 JHBARN O=C(NCc1ccncc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@H]12 ZINC000104916117 569846973 /nfs/dbraw/zinc/84/69/73/569846973.db2.gz CCLNMXBSFIVGLS-GBXCKJPGSA-N 0 0 477.952 3.827 50 5 JHBARN O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000106606213 569854377 /nfs/dbraw/zinc/85/43/77/569854377.db2.gz ARYUPWCNNZPFLO-JTHBVZDNSA-N 0 0 454.958 3.638 50 5 JHBARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000135610790 569864414 /nfs/dbraw/zinc/86/44/14/569864414.db2.gz QZKGMJLMDRRRJK-NVQXNPDNSA-N 0 0 487.512 3.892 50 5 JHBARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000143607652 569867701 /nfs/dbraw/zinc/86/77/01/569867701.db2.gz KFACZZMHGZERSN-BHDDXSALSA-N 0 0 474.429 3.863 50 5 JHBARN O=C(NCc1ccncc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3Cl)C[C@@H]12 ZINC000169677188 569868539 /nfs/dbraw/zinc/86/85/39/569868539.db2.gz CCLNMXBSFIVGLS-YKSBVNFPSA-N 0 0 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C[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000009955207 195035913 /nfs/dbraw/zinc/03/59/13/195035913.db2.gz RQMOPBOFCOZNHP-MRXNPFEDSA-N 0 0 455.511 3.913 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000009960308 195038903 /nfs/dbraw/zinc/03/89/03/195038903.db2.gz KMHIPNKGIHZYSO-UZLBHIALSA-N 0 0 475.567 3.586 50 5 JHBARN COc1ccc(/C=C/C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c(OC)c1 ZINC000012782587 195125189 /nfs/dbraw/zinc/12/51/89/195125189.db2.gz JUNGTNJERIDNHM-ONNFQVAWSA-N 0 0 475.504 3.553 50 5 JHBARN Cc1cc(=O)c(C(=O)N(C)Cc2ccccc2N2CCCCC2)nn1-c1ccccc1[N+](=O)[O-] ZINC000012788094 195129793 /nfs/dbraw/zinc/12/97/93/195129793.db2.gz ZHPWQLKSWHHWKK-UHFFFAOYSA-N 0 0 461.522 3.712 50 5 JHBARN O=C(NCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000020664082 195197517 /nfs/dbraw/zinc/19/75/17/195197517.db2.gz PUPMQCJJQUVUSG-UHFFFAOYSA-N 0 0 466.357 3.571 50 5 JHBARN O=C1CSc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1Cc1cccc([N+](=O)[O-])c1 ZINC000021050253 195272900 /nfs/dbraw/zinc/27/29/00/195272900.db2.gz CNEZRQUWTMTHDY-UHFFFAOYSA-N 0 0 461.565 3.798 50 5 JHBARN C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057580690 195351212 /nfs/dbraw/zinc/35/12/12/195351212.db2.gz WYAPVOFSVBLNJU-DLBZAZTESA-N 0 0 451.502 3.670 50 5 JHBARN C[C@H](c1ccc(F)cc1)N(C)C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057611563 195353612 /nfs/dbraw/zinc/35/36/12/195353612.db2.gz WBFUYIJFZYTPGH-QGZVFWFLSA-N 0 0 451.502 3.624 50 5 JHBARN CCc1cccc2c([C@H](CC(=O)NCCN3CCOCC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276792 130015424 /nfs/dbraw/zinc/01/54/24/130015424.db2.gz DSOACWBOAVUIJF-OAQYLSRUSA-N 0 0 450.539 3.609 50 5 JHBARN COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1 ZINC000096319674 130064569 /nfs/dbraw/zinc/06/45/69/130064569.db2.gz MHWRMYVEVVTYCU-BGYRXZFFSA-N 0 0 480.521 3.833 50 5 JHBARN CC(=O)c1oc2ccccc2c1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009121259 518495720 /nfs/dbraw/zinc/49/57/20/518495720.db2.gz MDYLGNGYGKYBJT-UHFFFAOYSA-N 0 0 451.435 3.939 50 5 JHBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O[C@H](C)C(=O)NC1CCCCCC1 ZINC000016794599 519820089 /nfs/dbraw/zinc/82/00/89/519820089.db2.gz IOQLYVFZNYWOJH-KUHUBIRLSA-N 0 0 467.950 3.773 50 5 JHBARN CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286251 520510869 /nfs/dbraw/zinc/51/08/69/520510869.db2.gz HHBOWTKRNVETCN-XMMPIXPASA-N 0 0 478.549 3.721 50 5 JHBARN CCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 ZINC000016692088 520840227 /nfs/dbraw/zinc/84/02/27/520840227.db2.gz ZNIXBZILLWBXRC-UHFFFAOYSA-N 0 0 488.504 3.816 50 5 JHBARN CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(C(C)C)ccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000012413222 520842950 /nfs/dbraw/zinc/84/29/50/520842950.db2.gz IFNQVMSKZLYALG-GOSISDBHSA-N 0 0 450.513 3.700 50 5 JHBARN CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1[N+](=O)[O-] ZINC000016393788 520917837 /nfs/dbraw/zinc/91/78/37/520917837.db2.gz VKCBYDGUYFZGPZ-UHFFFAOYSA-N 0 0 460.918 3.958 50 5 JHBARN CCOc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c([N+](=O)[O-])c1 ZINC000016091136 521067642 /nfs/dbraw/zinc/06/76/42/521067642.db2.gz AVSFJYIKGUCMLX-UHFFFAOYSA-N 0 0 490.494 3.800 50 5 JHBARN CCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000016682151 521261767 /nfs/dbraw/zinc/26/17/67/521261767.db2.gz QYJCUVUUALSSJZ-JWQCQUIFSA-N 0 0 460.486 3.879 50 5 JHBARN CCCCn1c2ccccc2nc(CCC(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)c1=O ZINC000016806620 521375345 /nfs/dbraw/zinc/37/53/45/521375345.db2.gz LYGCJAMHCYCXDB-UHFFFAOYSA-N 0 0 492.532 3.560 50 5 JHBARN CCOC(=O)c1c(C)c(C)sc1NC(=O)[C@H](C)n1nc([N+](=O)[O-])c(Br)c1C ZINC000002883422 521392103 /nfs/dbraw/zinc/39/21/03/521392103.db2.gz HSAGMDFZDHNKCX-VIFPVBQESA-N 0 0 459.322 3.917 50 5 JHBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1cccc(OC)c1 ZINC000002223393 522054346 /nfs/dbraw/zinc/05/43/46/522054346.db2.gz YSXNNWBQTWOLJS-UHFFFAOYSA-N 0 0 457.280 3.587 50 5 JHBARN COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1[N+](=O)[O-] ZINC000008927787 523593055 /nfs/dbraw/zinc/59/30/55/523593055.db2.gz IOZZUISXKKRHNX-XMMPIXPASA-N 0 0 450.422 3.750 50 5 JHBARN COc1ccc(CCn2ccc3nc4ccn(-c5ccccc5)c(=O)c4cc3c2=O)cc1OC ZINC000036369937 523986074 /nfs/dbraw/zinc/98/60/74/523986074.db2.gz PPZXBFMRNLMOPB-UHFFFAOYSA-N 0 0 453.498 3.961 50 5 biogenic JHBARN C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020740081 524715288 /nfs/dbraw/zinc/71/52/88/524715288.db2.gz ZVWBNKPIVHYVRJ-MAODMQOUSA-N 0 0 493.520 3.755 50 5 JHBARN COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000014331330 525021916 /nfs/dbraw/zinc/02/19/16/525021916.db2.gz VEHGFQCGMWWSOI-UHFFFAOYSA-N 0 0 459.446 3.887 50 5 JHBARN Cc1ccc(Oc2ncccc2NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c2c1CCC2 ZINC000008628210 525478758 /nfs/dbraw/zinc/47/87/58/525478758.db2.gz QJBUCPSOJHFZAY-UHFFFAOYSA-N 0 0 488.548 3.735 50 5 JHBARN COc1cccc(Oc2nc(N3CCOCC3)nc3c2CN(Cc2ccc([N+](=O)[O-])cc2)CC3)c1 ZINC000034755558 526242896 /nfs/dbraw/zinc/24/28/96/526242896.db2.gz CVCSMAAOEWSOHF-UHFFFAOYSA-N 0 0 477.521 3.581 50 5 JHBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCc3ccccc3)c(=O)n2c1 ZINC000016742233 526255863 /nfs/dbraw/zinc/25/58/63/526255863.db2.gz CELOGRHIQTVTGP-UHFFFAOYSA-N 0 0 463.541 3.610 50 5 JHBARN Cc1nn(Cc2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2)c(C)c1[N+](=O)[O-] ZINC000017364741 526288053 /nfs/dbraw/zinc/28/80/53/526288053.db2.gz LSNFCOIIMNMIFX-UHFFFAOYSA-N 0 0 471.521 3.886 50 5 JHBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012522992 526628781 /nfs/dbraw/zinc/62/87/81/526628781.db2.gz NLQLSRNGKORMQR-UHFFFAOYSA-N 0 0 499.527 3.511 50 5 JHBARN O=C(c1ccccn1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036316841 526815668 /nfs/dbraw/zinc/81/56/68/526815668.db2.gz ATMIMTQWQRBXKU-HXKBJWFLSA-N 0 0 472.526 3.809 50 5 JHBARN Cc1onc(C(=O)Nc2ccc(Br)cc2Br)c1Cn1cc([N+](=O)[O-])cn1 ZINC000013961089 526856115 /nfs/dbraw/zinc/85/61/15/526856115.db2.gz SNMYUFMEEKPTDY-UHFFFAOYSA-N 0 0 485.092 3.913 50 5 JHBARN O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NC[C@H]1CCCO1 ZINC000016183908 527059604 /nfs/dbraw/zinc/05/96/04/527059604.db2.gz UXQYODFUEZZOCH-MRXNPFEDSA-N 0 0 472.548 3.844 50 5 JHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)N(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002759626 527404787 /nfs/dbraw/zinc/40/47/87/527404787.db2.gz RRNYPNYYTDUVPT-UHFFFAOYSA-N 0 0 497.894 3.741 50 5 JHBARN Cn1ncc(I)c1C(=O)Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1 ZINC000022718067 527573224 /nfs/dbraw/zinc/57/32/24/527573224.db2.gz RSEPSENMFUJPLS-UHFFFAOYSA-N 0 0 481.275 3.731 50 5 JHBARN CCNC(=O)N1CCN(c2nc([C@H](C)CC)nc(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317960 535791462 /nfs/dbraw/zinc/79/14/62/535791462.db2.gz GYOFJVXGLDVXIK-QGZVFWFLSA-N 0 0 454.575 3.903 50 5 JHBARN COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC ZINC000000836522 553791689 /nfs/dbraw/zinc/79/16/89/553791689.db2.gz KHEWAQWURUVDTB-UHFFFAOYSA-N 0 0 464.430 3.904 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000001150210 553916762 /nfs/dbraw/zinc/91/67/62/553916762.db2.gz SOOHSTQALZVXAN-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c4ccccc4c(=O)oc3c2C)cc1 ZINC000002092976 554036437 /nfs/dbraw/zinc/03/64/37/554036437.db2.gz JIHMWFNYOBQSLC-MRXNPFEDSA-N 0 0 451.500 3.835 50 5 JHBARN CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000002181731 554080528 /nfs/dbraw/zinc/08/05/28/554080528.db2.gz VJOZQBBHPXRQHV-FMIVXFBMSA-N 0 0 458.492 3.907 50 5 JHBARN CCOCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002211640 554095318 /nfs/dbraw/zinc/09/53/18/554095318.db2.gz IEMDFLVVRAZUHQ-UHFFFAOYSA-N 0 0 471.517 3.887 50 5 JHBARN Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O ZINC000002212077 554095697 /nfs/dbraw/zinc/09/56/97/554095697.db2.gz YRPXIXHQKHCCNH-UHFFFAOYSA-N 0 0 485.500 3.598 50 5 JHBARN CCOCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000002441964 554210035 /nfs/dbraw/zinc/21/00/35/554210035.db2.gz AFUXAVIFDNIDAR-UHFFFAOYSA-N 0 0 457.490 3.747 50 5 JHBARN Cc1ccc(F)cc1N1C(=O)[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccs1 ZINC000002462780 554223575 /nfs/dbraw/zinc/22/35/75/554223575.db2.gz CTLIOERLXMERNM-RTBURBONSA-N 0 0 451.435 3.857 50 5 JHBARN Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc(Cl)cc1 ZINC000002690493 554286013 /nfs/dbraw/zinc/28/60/13/554286013.db2.gz CGMWFPAMIHGCBW-UHFFFAOYSA-N 0 0 498.948 3.834 50 5 JHBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000002843001 554373949 /nfs/dbraw/zinc/37/39/49/554373949.db2.gz ARYCSENZWVECEE-UHFFFAOYSA-N 0 0 455.492 3.976 50 5 JHBARN CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1CC ZINC000002867119 554392585 /nfs/dbraw/zinc/39/25/85/554392585.db2.gz ALVSGYYWXWVKRZ-UHFFFAOYSA-N 0 0 482.566 3.989 50 5 JHBARN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1 ZINC000002882098 554404561 /nfs/dbraw/zinc/40/45/61/554404561.db2.gz YCVUSHMDQDQSCF-UHFFFAOYSA-N 0 0 469.519 3.741 50 5 JHBARN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000007004578 554563174 /nfs/dbraw/zinc/56/31/74/554563174.db2.gz KNZBESUQWBKBAN-HKOYGPOVSA-N 0 0 493.541 3.795 50 5 JHBARN COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008396688 554571509 /nfs/dbraw/zinc/57/15/09/554571509.db2.gz DHUHDTBJMGOJGZ-UHFFFAOYSA-N 0 0 461.540 3.556 50 5 JHBARN Cn1c2cn(C3CCCCC3)c(-c3cc([N+](=O)[O-])ccc3Br)c2c(=O)n(C)c1=O ZINC000008738749 554640369 /nfs/dbraw/zinc/64/03/69/554640369.db2.gz HSPJGLSISNVIRV-UHFFFAOYSA-N 0 0 461.316 3.882 50 5 JHBARN O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000008824194 554711047 /nfs/dbraw/zinc/71/10/47/554711047.db2.gz IPAJTKZSPKYBMC-UHFFFAOYSA-N 0 0 497.822 3.983 50 5 JHBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br ZINC000008826622 554716564 /nfs/dbraw/zinc/71/65/64/554716564.db2.gz LYSKHOXVBRRGIZ-MRXNPFEDSA-N 0 0 459.343 3.802 50 5 JHBARN CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)n2CC ZINC000009138803 554934166 /nfs/dbraw/zinc/93/41/66/554934166.db2.gz KSZKZTAKYUCWMH-UHFFFAOYSA-N 0 0 458.496 3.881 50 5 JHBARN O=[N+]([O-])c1ccc(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1 ZINC000009220465 554989513 /nfs/dbraw/zinc/98/95/13/554989513.db2.gz BTMZWNIRFUZWMV-UHFFFAOYSA-N 0 0 474.583 3.608 50 5 JHBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1cccc(F)c1 ZINC000009222387 554991377 /nfs/dbraw/zinc/99/13/77/554991377.db2.gz OWYJSOJOJQDBQY-BYNJWEBRSA-N 0 0 476.508 3.896 50 5 JHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000009242478 555017394 /nfs/dbraw/zinc/01/73/94/555017394.db2.gz SGGDDFVLESAOHC-VPBXCIAMSA-N 0 0 479.492 3.863 50 5 JHBARN Cc1ccc(C)c(OCCOC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000009283162 555053892 /nfs/dbraw/zinc/05/38/92/555053892.db2.gz HTXALYQBHKFRPL-UHFFFAOYSA-N 0 0 496.969 3.888 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000009314451 555089941 /nfs/dbraw/zinc/08/99/41/555089941.db2.gz KRHSHYGMOXZXEF-FQEVSTJZSA-N 0 0 488.614 3.819 50 5 JHBARN COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)c([N+](=O)[O-])cc1OC ZINC000009368349 555131417 /nfs/dbraw/zinc/13/14/17/555131417.db2.gz ZLWMJFTYGHXHSN-UHFFFAOYSA-N 0 0 493.498 3.586 50 5 JHBARN COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3)s2)c([N+](=O)[O-])cc1OC ZINC000009369148 555132862 /nfs/dbraw/zinc/13/28/62/555132862.db2.gz VYNMHSHBWZYMDG-UHFFFAOYSA-N 0 0 489.535 3.755 50 5 JHBARN COc1ccc(Cn2c3nc4ccccc4nc3c3c2nc(C)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000009462246 555231117 /nfs/dbraw/zinc/23/11/17/555231117.db2.gz OYHNENUORQOPTP-LJQANCHMSA-N 0 0 455.518 3.839 50 5 JHBARN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009464123 555235647 /nfs/dbraw/zinc/23/56/47/555235647.db2.gz KJHBFGUANJVGNS-UHFFFAOYSA-N 0 0 482.371 3.918 50 5 JHBARN O=C(COC(=O)Cn1c2ccccc2nc1C(F)(F)F)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000009492618 555272830 /nfs/dbraw/zinc/27/28/30/555272830.db2.gz GWEKMFJXYRDJRC-UHFFFAOYSA-N 0 0 456.764 3.799 50 5 JHBARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1[C@H]1COc2ccccc2O1 ZINC000009493226 555274762 /nfs/dbraw/zinc/27/47/62/555274762.db2.gz VWHDHKHXLVIMFJ-MRXNPFEDSA-N 0 0 495.439 3.985 50 5 JHBARN O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(Cl)c1Cl ZINC000009508003 555293382 /nfs/dbraw/zinc/29/33/82/555293382.db2.gz SHBJEJBDFFAUKC-UHFFFAOYSA-N 0 0 474.322 3.704 50 5 JHBARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c([N+](=O)[O-])cc1OC ZINC000009510039 555298722 /nfs/dbraw/zinc/29/87/22/555298722.db2.gz LBUFWEOPZOBECI-VIFPVBQESA-N 0 0 487.343 3.723 50 5 JHBARN CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000009518574 555313870 /nfs/dbraw/zinc/31/38/70/555313870.db2.gz SCWISNDRVMUEIS-UHFFFAOYSA-N 0 0 469.523 3.936 50 5 JHBARN O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000009654740 555362529 /nfs/dbraw/zinc/36/25/29/555362529.db2.gz IQACYQBRDAWOAA-UHFFFAOYSA-N 0 0 494.548 3.619 50 5 JHBARN Cn1c(=O)c2c(SCc3cc(=O)oc4ccc5ccccc5c34)nc(C(C)(C)C)nc2n(C)c1=O ZINC000009666347 555378686 /nfs/dbraw/zinc/37/86/86/555378686.db2.gz XHHVPADEYJQHLW-UHFFFAOYSA-N 0 0 488.569 3.877 50 5 JHBARN COc1cccc(-c2csc(N3C[C@H](C(=O)OCc4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1 ZINC000009581269 555387984 /nfs/dbraw/zinc/38/79/84/555387984.db2.gz GNWIPBDZSVHYQF-MRXNPFEDSA-N 0 0 453.476 3.823 50 5 JHBARN COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000013402678 555395951 /nfs/dbraw/zinc/39/59/51/555395951.db2.gz SXTXYFYTRZCYEV-UHFFFAOYSA-N 0 0 485.518 3.754 50 5 JHBARN CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1 ZINC000009716258 555449417 /nfs/dbraw/zinc/44/94/17/555449417.db2.gz MHXXRXYCZWWPNM-UHFFFAOYSA-N 0 0 458.467 3.845 50 5 JHBARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1[N+](=O)[O-] ZINC000009631574 555460731 /nfs/dbraw/zinc/46/07/31/555460731.db2.gz UGZJTOYCQUURQM-NRFANRHFSA-N 0 0 481.486 3.944 50 5 JHBARN CCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5 ZINC000020029536 555604909 /nfs/dbraw/zinc/60/49/09/555604909.db2.gz ITYOABNQSKMOKE-UHFFFAOYSA-N 0 0 456.597 3.687 50 5 JHBARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000010186967 555641444 /nfs/dbraw/zinc/64/14/44/555641444.db2.gz QVRHEMAUCCGGBE-HNNXBMFYSA-N 0 0 464.550 3.572 50 5 JHBARN Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000020151469 555668179 /nfs/dbraw/zinc/66/81/79/555668179.db2.gz LIBHWLOHTLOCIC-UHFFFAOYSA-N 0 0 492.557 3.586 50 5 JHBARN O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000011528487 555786156 /nfs/dbraw/zinc/78/61/56/555786156.db2.gz WOYBFXLRLOLFQB-UHFFFAOYSA-N 0 0 494.470 3.844 50 5 JHBARN O=C([C@@H](c1ccccc1)N1Cc2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020530992 555798498 /nfs/dbraw/zinc/79/84/98/555798498.db2.gz FIYSESHJOZLBKL-XMMPIXPASA-N 0 0 456.502 3.641 50 5 JHBARN COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])c(OC)c1OC ZINC000015167528 555881417 /nfs/dbraw/zinc/88/14/17/555881417.db2.gz KXFWOFPPBNRULT-MRXNPFEDSA-N 0 0 493.582 3.678 50 5 JHBARN CN(Cc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000015169150 555881703 /nfs/dbraw/zinc/88/17/03/555881703.db2.gz OCGQFOBBPGQBCL-UHFFFAOYSA-N 0 0 460.339 3.559 50 5 JHBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc2c(c1)OCO2 ZINC000015481511 555910763 /nfs/dbraw/zinc/91/07/63/555910763.db2.gz DGAKSLANGAEWGW-UHFFFAOYSA-N 0 0 496.859 3.681 50 5 JHBARN Cc1onc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022712211 555946289 /nfs/dbraw/zinc/94/62/89/555946289.db2.gz UPXKLXDOJDGEJT-UHFFFAOYSA-N 0 0 476.280 3.940 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C(C)=O)c3ccccc3C2c2ccccc21 ZINC000012379290 555967460 /nfs/dbraw/zinc/96/74/60/555967460.db2.gz AGTYQKWVABETOH-AYIBLLACSA-N 0 0 468.465 3.743 50 5 JHBARN Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000012539969 556013652 /nfs/dbraw/zinc/01/36/52/556013652.db2.gz SHLXLGBGXSXVCC-UHFFFAOYSA-N 0 0 451.932 3.904 50 5 JHBARN O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000023227593 556032441 /nfs/dbraw/zinc/03/24/41/556032441.db2.gz UAMJLTBNOLZSJK-OAHLLOKOSA-N 0 0 483.477 3.558 50 5 JHBARN COc1ccc(C(NC(=O)CNc2cc([N+](=O)[O-])ccc2OC)c2ccc(OC)cc2)cc1 ZINC000012554483 556038896 /nfs/dbraw/zinc/03/88/96/556038896.db2.gz ALNAJEPZVPKLHH-UHFFFAOYSA-N 0 0 451.479 3.938 50 5 JHBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4n3)c([N+](=O)[O-])c2)C1 ZINC000023618051 556080374 /nfs/dbraw/zinc/08/03/74/556080374.db2.gz GLGNFULNBVNSSG-IAGOWNOFSA-N 0 0 457.556 3.564 50 5 JHBARN CS(=O)(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000012590320 556086268 /nfs/dbraw/zinc/08/62/68/556086268.db2.gz WAJPHJXWQPDLPC-UHFFFAOYSA-N 0 0 471.457 3.872 50 5 JHBARN CCOc1cc2c(cc1NC(=O)CN1CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC1)O[C@H](C)C2 ZINC000012591991 556087827 /nfs/dbraw/zinc/08/78/27/556087827.db2.gz VBILUWYMMSPNPW-OAHLLOKOSA-N 0 0 474.945 3.731 50 5 JHBARN CCOc1cc2c(cc1NC(=O)CN1CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC1)O[C@@H](C)C2 ZINC000012591997 556087993 /nfs/dbraw/zinc/08/79/93/556087993.db2.gz VBILUWYMMSPNPW-HNNXBMFYSA-N 0 0 474.945 3.731 50 5 JHBARN COC(=O)c1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2 ZINC000015974286 556097580 /nfs/dbraw/zinc/09/75/80/556097580.db2.gz MTHVRUPJMKAZRQ-QGZVFWFLSA-N 0 0 468.857 3.554 50 5 aggregator JHBARN O=C(C1=C2C(O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000016037757 556120270 /nfs/dbraw/zinc/12/02/70/556120270.db2.gz KVIVOKGVQHEWLH-KEZOAJOQSA-N 0 0 465.465 3.993 50 5 JHBARN Cc1cccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)CC2=O)c1C ZINC000016044314 556123948 /nfs/dbraw/zinc/12/39/48/556123948.db2.gz DEKPFEYZSYZOMG-HUUCEWRRSA-N 0 0 459.886 3.788 50 5 JHBARN CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1C ZINC000024578072 556137071 /nfs/dbraw/zinc/13/70/71/556137071.db2.gz NEECYXQKVYEMDB-UHFFFAOYSA-N 0 0 464.887 3.720 50 5 JHBARN O=C(NC[C@@H]1CCCO1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000012946358 556157708 /nfs/dbraw/zinc/15/77/08/556157708.db2.gz RTVXTEXVIGKRLB-FLVGQNKLSA-N 0 0 461.474 3.921 50 5 JHBARN O=c1n(-c2ccc(OC(F)(F)F)cc2)cnn1-c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000012958447 556162230 /nfs/dbraw/zinc/16/22/30/556162230.db2.gz DQSBRTLBMJHWAC-UHFFFAOYSA-N 0 0 479.249 3.757 50 5 JHBARN CN1c2ccc([N+](=O)[O-])cc2S[C@@H]1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000016916663 556180089 /nfs/dbraw/zinc/18/00/89/556180089.db2.gz JGLYBDZZEPNPNC-HSZRJFAPSA-N 0 0 496.570 3.602 50 5 JHBARN COC(=O)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000025330233 556209536 /nfs/dbraw/zinc/20/95/36/556209536.db2.gz IRBPNKZBYFFMOH-UHFFFAOYSA-N 0 0 459.502 3.929 50 5 JHBARN O=C(c1ccc(CN2CCCC2=O)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025451547 556216339 /nfs/dbraw/zinc/21/63/39/556216339.db2.gz IPEASDZRVFRFTR-UHFFFAOYSA-N 0 0 476.455 3.698 50 5 JHBARN 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COc1cccc(-c2csc(N3C[C@H](C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)c1 ZINC000008715723 569596410 /nfs/dbraw/zinc/59/64/10/569596410.db2.gz NHGQAAXWCSIZEV-MRXNPFEDSA-N 0 0 481.486 3.506 50 5 JHBARN Cn1ccnc1C(=O)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000060100072 569608396 /nfs/dbraw/zinc/60/83/96/569608396.db2.gz WIBRVSRYXHHWSW-UHFFFAOYSA-N 0 0 459.428 3.905 50 5 JHBARN COc1cc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c(OC)cc1Cl ZINC000062410030 569610688 /nfs/dbraw/zinc/61/06/88/569610688.db2.gz LVHIBXGQXOKCKT-UHFFFAOYSA-N 0 0 485.928 3.574 50 5 JHBARN O=[N+]([O-])c1ccccc1CN1CCN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034675375 569641197 /nfs/dbraw/zinc/64/11/97/569641197.db2.gz VHCDPJHAXPFOQK-UHFFFAOYSA-N 0 0 455.478 3.768 50 5 JHBARN O=c1c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2)c(=O)n1CCc1ccccc1 ZINC000034694160 569647186 /nfs/dbraw/zinc/64/71/86/569647186.db2.gz ONVMLGQQIQALHY-UHFFFAOYSA-N 0 0 485.475 3.687 50 5 JHBARN 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JHBARN O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022908249 555965206 /nfs/dbraw/zinc/96/52/06/555965206.db2.gz HVSWLNIOLURUJH-HXUWFJFHSA-N 0 0 450.520 3.511 50 5 JHBARN Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000012556345 556042481 /nfs/dbraw/zinc/04/24/81/556042481.db2.gz QGOZRRMPADLFOK-UHFFFAOYSA-N 0 0 472.958 3.827 50 5 JHBARN CC(=O)N1CCN(c2ccc(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)cc2[N+](=O)[O-])CC1 ZINC000012561549 556054696 /nfs/dbraw/zinc/05/46/96/556054696.db2.gz CQDGHRQTOISFNW-UHFFFAOYSA-N 0 0 452.555 3.833 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(NCC[C@](O)(c2ccc(C)o2)C(F)(F)F)c([N+](=O)[O-])c1 ZINC000012561419 556054713 /nfs/dbraw/zinc/05/47/13/556054713.db2.gz JPVZTPWISQDXHN-SFHVURJKSA-N 0 0 479.477 3.779 50 5 JHBARN O=C(OCCN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000012577345 556076346 /nfs/dbraw/zinc/07/63/46/556076346.db2.gz DMHRXVZNKZQMEM-ULBZPVTCSA-N 0 0 468.465 3.644 50 5 JHBARN 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O=[N+]([O-])c1ccc(N2N=C3c4ccccc4C(Cl)=NN3[C@@H]3CCCC[C@]32N2CCOCC2)cc1 ZINC000020028286 555603730 /nfs/dbraw/zinc/60/37/30/555603730.db2.gz CTTQAZGSWYRPNV-ZJSXRUAMSA-N 0 0 480.956 3.964 50 5 JHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000013758795 555611912 /nfs/dbraw/zinc/61/19/12/555611912.db2.gz HTCXICINKGOFAI-RBZQAINGSA-N 0 0 489.484 3.972 50 5 JHBARN CCC(=O)Nc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1 ZINC000010076842 555615460 /nfs/dbraw/zinc/61/54/60/555615460.db2.gz JHGWLCRDVXNXHF-UHFFFAOYSA-N 0 0 455.496 3.642 50 5 JHBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)c1ccco1 ZINC000010078283 555616142 /nfs/dbraw/zinc/61/61/42/555616142.db2.gz NULWBSKBMQZULG-UHFFFAOYSA-N 0 0 466.450 3.538 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc3n4nc(C)nc4c4c5c(sc4n23)CCCC5)cc1 ZINC000013811154 555627173 /nfs/dbraw/zinc/62/71/73/555627173.db2.gz YMAICSQTTFXEEO-UHFFFAOYSA-N 0 0 479.591 3.913 50 5 JHBARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000010187148 555642435 /nfs/dbraw/zinc/64/24/35/555642435.db2.gz UGGQGAXPEWDAEO-NSHDSACASA-N 0 0 472.957 3.711 50 5 JHBARN COc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000020177439 555683133 /nfs/dbraw/zinc/68/31/33/555683133.db2.gz XOOVRHKRKRLQAV-UHFFFAOYSA-N 0 0 456.499 3.995 50 5 JHBARN CCn1c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(N3CCCCC3)cc2n(CC)c(=O)c1=O ZINC000020178645 555684027 /nfs/dbraw/zinc/68/40/27/555684027.db2.gz NUEWXARCIFEXHA-UHFFFAOYSA-N 0 0 479.537 3.662 50 5 JHBARN COC(=O)c1cc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc([N+](=O)[O-])c1 ZINC000010500030 555721177 /nfs/dbraw/zinc/72/11/77/555721177.db2.gz NVRHXBWAPSDYHK-UHFFFAOYSA-N 0 0 468.491 3.594 50 5 JHBARN COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000010541924 555724938 /nfs/dbraw/zinc/72/49/38/555724938.db2.gz NIOWGDBEENFCCO-UHFFFAOYSA-N 0 0 493.969 3.637 50 5 JHBARN COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000015008697 555852949 /nfs/dbraw/zinc/85/29/49/555852949.db2.gz HAPQWGMFXRJNCS-LICLKQGHSA-N 0 0 473.463 3.779 50 5 JHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012137637 555915283 /nfs/dbraw/zinc/91/52/83/555915283.db2.gz MPKBTZAGPJMGRJ-UHFFFAOYSA-N 0 0 455.492 3.828 50 5 JHBARN O=C(c1ccccc1I)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000015723894 555959039 /nfs/dbraw/zinc/95/90/39/555959039.db2.gz UGTMHOYZUNBGLU-UHFFFAOYSA-N 0 0 471.682 3.815 50 5 JHBARN Cn1c(Sc2ccc([N+](=O)[O-])c(Sc3nnc(C(F)(F)F)n3C)n2)nnc1C(F)(F)F ZINC000012369242 555961274 /nfs/dbraw/zinc/96/12/74/555961274.db2.gz RMSGRXPWXNFJFJ-UHFFFAOYSA-N 0 0 486.383 3.587 50 5 JHBARN O=C(c1cccc(F)c1F)N1CCN(c2cc(NC[C@@H]3CCCO3)c(F)cc2[N+](=O)[O-])CC1 ZINC000012428420 555979958 /nfs/dbraw/zinc/97/99/58/555979958.db2.gz AOTPODHRLWUJFO-AWEZNQCLSA-N 0 0 464.444 3.565 50 5 JHBARN CC1CCN(S(=O)(=O)c2ccc(SCCCn3c(=O)[nH]c4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000012538978 556012122 /nfs/dbraw/zinc/01/21/22/556012122.db2.gz VGACLRIOFWOIME-UHFFFAOYSA-N 0 0 490.607 3.841 50 5 JHBARN COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)Cc3ccccc3[N+](=O)[O-])c2)cc1 ZINC000012541759 556016505 /nfs/dbraw/zinc/01/65/05/556016505.db2.gz ZXFCMCRZYIVHSN-UHFFFAOYSA-N 0 0 455.492 3.894 50 5 JHBARN C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 ZINC000023181959 556028391 /nfs/dbraw/zinc/02/83/91/556028391.db2.gz WBCNNCQGMFGFOQ-JPYJTQIMSA-N 0 0 486.619 3.887 50 5 JHBARN COc1ccccc1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nccn1C ZINC000012550718 556032119 /nfs/dbraw/zinc/03/21/19/556032119.db2.gz VKJRIRHYWLBIBA-KRWDZBQOSA-N 0 0 470.429 3.832 50 5 JHBARN O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000015882024 556054814 /nfs/dbraw/zinc/05/48/14/556054814.db2.gz NTQCGOSWWHDPEQ-QHCPKHFHSA-N 0 0 492.507 3.756 50 5 JHBARN 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CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)[nH]c1=O ZINC000013010756 556202958 /nfs/dbraw/zinc/20/29/58/556202958.db2.gz CFUJFEKPRAGNPQ-UHFFFAOYSA-N 0 0 483.525 3.780 50 5 JHBARN COc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c([N+](=O)[O-])c1 ZINC000017014818 556204209 /nfs/dbraw/zinc/20/42/09/556204209.db2.gz FSJWJASXHNDBAE-JXMROGBWSA-N 0 0 471.520 3.838 50 5 JHBARN O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1 ZINC000017155719 556228634 /nfs/dbraw/zinc/22/86/34/556228634.db2.gz KCPQTVLOVTYRNJ-OAHLLOKOSA-N 0 0 476.317 3.636 50 5 JHBARN O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc([N+](=O)[O-])cc1 ZINC000017189937 556235875 /nfs/dbraw/zinc/23/58/75/556235875.db2.gz WRBFUAHTFORHGH-UHFFFAOYSA-N 0 0 454.533 3.579 50 5 JHBARN COc1ccccc1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1nccn1C ZINC000017591353 556262357 /nfs/dbraw/zinc/26/23/57/556262357.db2.gz SWBGAHVNUPSNSN-HXUWFJFHSA-N 0 0 473.555 3.615 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 ZINC000026887506 556265159 /nfs/dbraw/zinc/26/51/59/556265159.db2.gz YGTSUAKMYYDKCD-CVEARBPZSA-N 0 0 469.567 3.919 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 ZINC000026887514 556265188 /nfs/dbraw/zinc/26/51/88/556265188.db2.gz YGTSUAKMYYDKCD-HZPDHXFCSA-N 0 0 469.567 3.919 50 5 JHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1OC ZINC000027521941 556285299 /nfs/dbraw/zinc/28/52/99/556285299.db2.gz PTPMVNXRQRSFDL-MOSHPQCFSA-N 0 0 492.444 3.930 50 5 JHBARN O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1ccccc1C(=O)NC1CCCC1 ZINC000018085726 556285591 /nfs/dbraw/zinc/28/55/91/556285591.db2.gz JBYUTKCYMGEONZ-UHFFFAOYSA-N 0 0 452.467 3.594 50 5 JHBARN O=C1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1 ZINC000027527340 556287485 /nfs/dbraw/zinc/28/74/85/556287485.db2.gz APCJVUIXYYUCHB-LEWJYISDSA-N 0 0 491.843 3.730 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018124975 556291529 /nfs/dbraw/zinc/29/15/29/556291529.db2.gz FDRVSJNOHWSSMY-ZLNRFVROSA-N 0 0 493.447 3.802 50 5 JHBARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018178602 556298786 /nfs/dbraw/zinc/29/87/86/556298786.db2.gz KFACZZMHGZERSN-VSKRKVRLSA-N 0 0 474.429 3.863 50 5 JHBARN C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@@H]21 ZINC000018247368 556315619 /nfs/dbraw/zinc/31/56/19/556315619.db2.gz XAIPPTIVYPTSJP-GQNMWPQZSA-N 0 0 482.876 3.990 50 5 JHBARN O=C(OCc1nnc(-c2ccc(Br)s2)o1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019352930 556343679 /nfs/dbraw/zinc/34/36/79/556343679.db2.gz LHGDCHYSNXMBSD-UHFFFAOYSA-N 0 0 454.214 3.555 50 5 JHBARN CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc(N(C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000028924160 556344093 /nfs/dbraw/zinc/34/40/93/556344093.db2.gz ZVOMPDWXPHYLQN-XMMPIXPASA-N 0 0 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O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000032888338 556522779 /nfs/dbraw/zinc/52/27/79/556522779.db2.gz XRYMCWJSHQKIOQ-UHFFFAOYSA-N 0 0 459.933 3.793 50 5 JHBARN Cc1ccc(-c2noc([C@@H](C)OC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1F ZINC000032901417 556528705 /nfs/dbraw/zinc/52/87/05/556528705.db2.gz HGVFVEYYXVGKRC-CQSZACIVSA-N 0 0 456.430 3.847 50 5 JHBARN CCCN(CCC)c1nc2ccccc2n(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1=O ZINC000032958130 556571949 /nfs/dbraw/zinc/57/19/49/556571949.db2.gz ZZJYDWXZZIIYTP-UHFFFAOYSA-N 0 0 453.499 3.578 50 5 JHBARN C[C@@H](Sc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O ZINC000008686252 562952725 /nfs/dbraw/zinc/95/27/25/562952725.db2.gz YNXRJAKIKJRXBY-SECBINFHSA-N 0 0 453.402 3.628 50 5 JHBARN COCCN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000032994820 563110154 /nfs/dbraw/zinc/11/01/54/563110154.db2.gz KHOYTVSHNYAHFK-IBGZPJMESA-N 0 0 480.546 3.746 50 5 JHBARN 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CC[C@H](C)NC(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000096203667 569737680 /nfs/dbraw/zinc/73/76/80/569737680.db2.gz QXVIEEPQRYCTQE-ZDUSSCGKSA-N 0 0 493.586 3.616 50 5 JHBARN Cc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCCC[C@H]3C)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036250282 569758213 /nfs/dbraw/zinc/75/82/13/569758213.db2.gz FKDUTDXCPGBHAI-XXBNENTESA-N 0 0 456.587 3.621 50 5 JHBARN Cc1cccc(CNC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000036255207 569758798 /nfs/dbraw/zinc/75/87/98/569758798.db2.gz YUEFGEPCFNUCMO-DEOSSOPVSA-N 0 0 464.566 3.536 50 5 JHBARN Cc1ccc(C(=O)N2CCN([C@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1[N+](=O)[O-] ZINC000036311890 569759709 /nfs/dbraw/zinc/75/97/09/569759709.db2.gz WJVYBHPCVHIJEF-QHCPKHFHSA-N 0 0 468.529 3.998 50 5 JHBARN CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000100821188 569771215 /nfs/dbraw/zinc/77/12/15/569771215.db2.gz JMMQWACNUOTGOV-FCQUAONHSA-N 0 0 488.591 3.937 50 5 JHBARN COCCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100872813 569773175 /nfs/dbraw/zinc/77/31/75/569773175.db2.gz KFLPAJBKQKCCIQ-MRCUWXFGSA-N 0 0 491.572 3.617 50 5 JHBARN COC(=O)Cn1c2ccc(Br)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100876384 569773682 /nfs/dbraw/zinc/77/36/82/569773682.db2.gz QNTDOUSRZDUIJZ-DYBBPNSKSA-N 0 0 476.308 3.687 50 5 JHBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3ccc(C)cc3)c2=N)cc1 ZINC000101058925 569780666 /nfs/dbraw/zinc/78/06/66/569780666.db2.gz TYSINXSKDAIKFU-UHFFFAOYSA-N 0 0 463.541 3.724 50 5 JHBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3)c(=N)n1Cc1ccc(F)cc1)c2=O ZINC000101235313 569787794 /nfs/dbraw/zinc/78/77/94/569787794.db2.gz XDXOICADXQIXHP-UHFFFAOYSA-N 0 0 467.504 3.554 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN([C@H](C)c2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000039987732 569813333 /nfs/dbraw/zinc/81/33/33/569813333.db2.gz CDFMCVSKVGDLRS-OAHLLOKOSA-N 0 0 491.957 3.674 50 5 JHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747763 569820438 /nfs/dbraw/zinc/82/04/38/569820438.db2.gz RIMGAJHPBDTKLM-JOCHJYFZSA-N 0 0 493.545 3.834 50 5 JHBARN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102749187 569820551 /nfs/dbraw/zinc/82/05/51/569820551.db2.gz YPZUZVFZZLIAFW-HXUWFJFHSA-N 0 0 468.491 3.642 50 5 JHBARN O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000102781302 569823784 /nfs/dbraw/zinc/82/37/84/569823784.db2.gz UNLNYSMNUQKREA-PMACEKPBSA-N 0 0 452.486 3.740 50 5 JHBARN Cc1nn(Cc2ccc(F)cc2)c(Cl)c1[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2nnnn21 ZINC000103419245 569834923 /nfs/dbraw/zinc/83/49/23/569834923.db2.gz INLBSJUQLIQDSW-SFHVURJKSA-N 0 0 466.864 3.983 50 5 JHBARN COc1cccc(N2CCN(c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3[N+](=O)[O-])CC2)c1 ZINC000104798313 569846392 /nfs/dbraw/zinc/84/63/92/569846392.db2.gz IJUOBQNTOKTRMP-YHYVQYDKSA-N 0 0 478.549 3.856 50 5 JHBARN O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169681928 569870992 /nfs/dbraw/zinc/87/09/92/569870992.db2.gz QXVAEQPEOSWANE-VWNXMTODSA-N 0 0 462.575 3.883 50 5 JHBARN O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000227250586 570040162 /nfs/dbraw/zinc/04/01/62/570040162.db2.gz UAADHONVUAJZAA-DUOVIKOCSA-N 0 0 454.486 3.898 50 5 JHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000229805813 570041304 /nfs/dbraw/zinc/04/13/04/570041304.db2.gz AFPXBVCNGJEGMX-AMZDPNTKSA-N 0 0 457.486 3.979 50 5 JHBARN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@]1(c3ccccc3)C=C[C@H]2[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21 ZINC000239275163 570050049 /nfs/dbraw/zinc/05/00/49/570050049.db2.gz BGGUXZNYTZCNFD-VLAVAOSJSA-N 0 0 564.510 3.552 50 5 JHBARN CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000245255250 570060009 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COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000008996631 554857581 /nfs/dbraw/zinc/85/75/81/554857581.db2.gz JUZRQEAPTMEMDF-HZHRSRAPSA-N 0 0 489.509 3.832 50 5 JHBARN O=C(Nc1cc2c(cc1C(=O)c1cccc(F)c1)OCCO2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009028662 554867399 /nfs/dbraw/zinc/86/73/99/554867399.db2.gz QYWLKOKLSCLMNJ-UHFFFAOYSA-N 0 0 467.365 3.897 50 5 JHBARN COc1ccc(C)cc1-n1nnnc1Sc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000009128545 554925463 /nfs/dbraw/zinc/92/54/63/554925463.db2.gz ROMWYNWKAQUZGS-UHFFFAOYSA-N 0 0 498.546 3.840 50 5 JHBARN CCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3c(C)c(C)ccc23)c([N+](=O)[O-])c1 ZINC000009129363 554927306 /nfs/dbraw/zinc/92/73/06/554927306.db2.gz VOQKCMDBCLNGNH-UHFFFAOYSA-N 0 0 460.508 3.928 50 5 JHBARN CC(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)cc1 ZINC000009144751 554936623 /nfs/dbraw/zinc/93/66/23/554936623.db2.gz YHXKNYSPIQKREP-UHFFFAOYSA-N 0 0 475.490 3.932 50 5 JHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)c1=NC(=O)c1c(F)cccc1F ZINC000009184823 554956975 /nfs/dbraw/zinc/95/69/75/554956975.db2.gz NFABZJCFNKVJKH-UHFFFAOYSA-N 0 0 480.471 3.735 50 5 JHBARN Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc2n1 ZINC000009284600 555058111 /nfs/dbraw/zinc/05/81/11/555058111.db2.gz FDITWBXHXDDJPJ-LBPRGKRZSA-N 0 0 455.525 3.892 50 5 JHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]23)C1O ZINC000009316316 555091365 /nfs/dbraw/zinc/09/13/65/555091365.db2.gz LORNJKZZNUPVBF-HVHOJJEHSA-N 0 0 495.491 3.876 50 5 JHBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009334819 555102268 /nfs/dbraw/zinc/10/22/68/555102268.db2.gz WZVJPBNAXZMBAF-OAHLLOKOSA-N 0 0 487.759 3.840 50 5 JHBARN COc1ccc([C@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@H]2[N+](=O)[O-])cc1 ZINC000009380083 555141945 /nfs/dbraw/zinc/14/19/45/555141945.db2.gz OGWHSRIFGMCRDG-ZYQDXHPFSA-N 0 0 467.485 3.793 50 5 JHBARN 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O=C(c1cccnc1)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 ZINC000036315260 569761892 /nfs/dbraw/zinc/76/18/92/569761892.db2.gz VYAITNNQJYRZKQ-HXKBJWFLSA-N 0 0 472.526 3.809 50 5 JHBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1CCc1ccccc1)c2=O ZINC000100642400 569766064 /nfs/dbraw/zinc/76/60/64/569766064.db2.gz SDEJIIYAGITJJL-UHFFFAOYSA-N 0 0 470.554 3.513 50 5 JHBARN Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000101094231 569782259 /nfs/dbraw/zinc/78/22/59/569782259.db2.gz TVWXDBGCZKXCBA-UHFFFAOYSA-N 0 0 481.531 3.863 50 5 JHBARN COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(C3CCCCC3)c2=N)cc1 ZINC000101140884 569784311 /nfs/dbraw/zinc/78/43/11/569784311.db2.gz YFVZLMMPYLOONX-UHFFFAOYSA-N 0 0 457.534 3.572 50 5 JHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101151153 569784742 /nfs/dbraw/zinc/78/47/42/569784742.db2.gz LVEVNSILPXFQHJ-SMIHKQSGSA-N 0 0 489.484 3.972 50 5 JHBARN Cc1ccc(S(=O)(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccc(F)cc3)c2=N)cc1 ZINC000101154082 569784749 /nfs/dbraw/zinc/78/47/49/569784749.db2.gz NUZVRHXBXFPMJL-UHFFFAOYSA-N 0 0 488.544 3.766 50 5 JHBARN CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O[C@H](C)C(=O)NC1CCCCCC1 ZINC000039995777 569813465 /nfs/dbraw/zinc/81/34/65/569813465.db2.gz IOQLYVFZNYWOJH-AUUYWEPGSA-N 0 0 467.950 3.773 50 5 JHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1Sc1nnc2n1CCCCC2 ZINC000040019892 569813896 /nfs/dbraw/zinc/81/38/96/569813896.db2.gz AJSFNQPSDIAUIS-UHFFFAOYSA-N 0 0 451.574 3.629 50 5 JHBARN Cc1nn(Cc2ccc(F)cc2)c(Cl)c1[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=Nc2nnnn21 ZINC000103419248 569834962 /nfs/dbraw/zinc/83/49/62/569834962.db2.gz INLBSJUQLIQDSW-GOSISDBHSA-N 0 0 466.864 3.983 50 5 JHBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000103544156 569836086 /nfs/dbraw/zinc/83/60/86/569836086.db2.gz WFAKJLUYOGNQNN-VPBXCIAMSA-N 0 0 479.492 3.989 50 5 JHBARN CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)C2CCCCC2)[C@@H](C)C1 ZINC000169679375 569869585 /nfs/dbraw/zinc/86/95/85/569869585.db2.gz DRMPAOAPAZKIDC-IGFTUGCZSA-N 0 0 498.624 3.779 50 5 JHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000229607669 570040596 /nfs/dbraw/zinc/04/05/96/570040596.db2.gz WCJWZSMIIAVBEH-KEZOAJOQSA-N 0 0 498.470 3.762 50 5 JHBARN C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@H]2C1 ZINC000239203513 570049481 /nfs/dbraw/zinc/04/94/81/570049481.db2.gz SNQNQZOEFKLICC-UAOJZALGSA-N 0 0 450.447 3.560 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(F)cc3)N3N=Cc4ccccc4[C@@H]23)C1O ZINC000248085812 570073784 /nfs/dbraw/zinc/07/37/84/570073784.db2.gz FIJHVXBCEJWKML-UARRHKHWSA-N 0 0 498.470 3.804 50 5 JHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccco3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000248121727 570074610 /nfs/dbraw/zinc/07/46/10/570074610.db2.gz SIVAFGOCDXMPMM-GSPCLOLRSA-N 0 0 469.453 3.895 50 5 JHBARN