smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2cc(F)cc3c2OCOC3)CC1 ZINC000012554355 527328184 /nfs/dbraw/zinc/32/81/84/527328184.db2.gz IVVLRWHKGRCBNB-UHFFFAOYSA-N 1 2 441.381 3.941 50 5 IHBALO CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)C1 ZINC000032910910 556581984 /nfs/dbraw/zinc/58/19/84/556581984.db2.gz MJQVEFUCNHRKJH-INIZCTEOSA-N 1 2 448.548 3.930 50 5 IHBALO Cc1nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000015838366 568844486 /nfs/dbraw/zinc/84/44/86/568844486.db2.gz QEMINAQGCCCQEE-UHFFFAOYSA-N 1 2 434.456 3.526 50 5 IHBALO S=c1[nH]nc2c3c4c(sc3n3c(=S)[nH]nc3n12)C[N@H+](Cc1ccccc1)CC4 ZINC000002259060 569215406 /nfs/dbraw/zinc/21/54/06/569215406.db2.gz QAVXENAEWWZXJJ-UHFFFAOYSA-N 1 2 425.568 3.870 50 5 IHBALO S=c1[nH]nc2c3c4c(sc3n3c(=S)[nH]nc3n12)C[N@@H+](Cc1ccccc1)CC4 ZINC000002259060 569215409 /nfs/dbraw/zinc/21/54/09/569215409.db2.gz QAVXENAEWWZXJJ-UHFFFAOYSA-N 1 2 425.568 3.870 50 5 IHBALO CC[C@@H](C)c1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317120 569393137 /nfs/dbraw/zinc/39/31/37/569393137.db2.gz UXIDFMBWLUAUCZ-MRXNPFEDSA-N 1 2 437.544 3.856 50 5 IHBALO CC(C)N(C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000057456089 569435356 /nfs/dbraw/zinc/43/53/56/569435356.db2.gz LQTOEXNWUFCNFO-UHFFFAOYSA-N 1 2 433.512 3.707 50 5 IHBALO Cc1cc(N2CCN([C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)nc(C(C)C)[nH+]1 ZINC000015032946 568632913 /nfs/dbraw/zinc/63/29/13/568632913.db2.gz WHHGCQWOKZMFHM-MRXNPFEDSA-N 1 2 437.504 3.750 50 5 IHBALO CCOc1ccccc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057577060 569439939 /nfs/dbraw/zinc/43/99/39/569439939.db2.gz SHCQMLPIVRDWGA-KRWDZBQOSA-N 1 2 449.511 3.691 50 5 IHBALO CSCC[C@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 ZINC000009704684 569561447 /nfs/dbraw/zinc/56/14/47/569561447.db2.gz VUMTULLTVKRWBH-KRWDZBQOSA-N 1 2 436.497 3.881 50 5 IHBALO O=C(c1ccc(SCc2cccnc2)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008662260 132289478 /nfs/dbraw/zinc/28/94/78/132289478.db2.gz VZYVJQBRTHADFE-UHFFFAOYSA-N 1 2 435.509 3.640 50 5 IHBALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151049 524098811 /nfs/dbraw/zinc/09/88/11/524098811.db2.gz DMKNJIZSKSKZHP-OAQYLSRUSA-N 1 2 444.447 3.842 50 5 IHBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579805 527454413 /nfs/dbraw/zinc/45/44/13/527454413.db2.gz RMJUVNRKSXATDT-INIZCTEOSA-N 1 2 440.403 3.823 50 5 IHBALO CN(C(=O)Cn1c2ccccc2c(=O)c2ccccc21)C1CCN(c2cccc[nH+]2)CC1 ZINC000058178861 556769959 /nfs/dbraw/zinc/76/99/59/556769959.db2.gz DSZYDBSEOQZMRZ-UHFFFAOYSA-N 1 2 426.520 3.677 50 5 IHBALO Cc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000022997548 556838495 /nfs/dbraw/zinc/83/84/95/556838495.db2.gz FTAIKVQYPFCQEG-UHFFFAOYSA-N 1 2 440.525 3.882 50 5 IHBALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000048230845 557048665 /nfs/dbraw/zinc/04/86/65/557048665.db2.gz MVYOMCUQGKFMGR-UHFFFAOYSA-N 1 2 434.452 3.549 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000103033615 557416083 /nfs/dbraw/zinc/41/60/83/557416083.db2.gz NKXMSFDXZUUCJC-LHSJRXKWSA-N 1 2 427.457 3.744 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000103033615 557416086 /nfs/dbraw/zinc/41/60/86/557416086.db2.gz NKXMSFDXZUUCJC-LHSJRXKWSA-N 1 2 427.457 3.744 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108213 563023713 /nfs/dbraw/zinc/02/37/13/563023713.db2.gz PSNZJLQSLBJKCF-ZCCHDVMBSA-N 1 2 441.484 3.990 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108213 563023714 /nfs/dbraw/zinc/02/37/14/563023714.db2.gz PSNZJLQSLBJKCF-ZCCHDVMBSA-N 1 2 441.484 3.990 50 5 IHBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316916 569393052 /nfs/dbraw/zinc/39/30/52/569393052.db2.gz GSVJKXLKVKFPKI-UHFFFAOYSA-N 1 2 447.495 3.717 50 5 IHBALO CCNC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317010 569393082 /nfs/dbraw/zinc/39/30/82/569393082.db2.gz RNEMRCJCLSZISS-MRXNPFEDSA-N 1 2 440.548 3.649 50 5 IHBALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317934 569393592 /nfs/dbraw/zinc/39/35/92/569393592.db2.gz DDLYOUBQMNSTBG-UHFFFAOYSA-N 1 2 439.560 3.966 50 5 IHBALO CSc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057617320 569440356 /nfs/dbraw/zinc/44/03/56/569440356.db2.gz ZHXLQQILYMFAFJ-UHFFFAOYSA-N 1 2 437.525 3.626 50 5 IHBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4c4ccccc34)CC2)cc1 ZINC000022132483 525036442 /nfs/dbraw/zinc/03/64/42/525036442.db2.gz XZACCSGTJNRWEO-UHFFFAOYSA-N 1 2 447.560 3.903 50 5 IHBALO Cc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000008741329 525934510 /nfs/dbraw/zinc/93/45/10/525934510.db2.gz YYUGMJLSBAVNDK-UHFFFAOYSA-N 1 2 429.484 3.667 50 5 IHBALO Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000035887535 526729893 /nfs/dbraw/zinc/72/98/93/526729893.db2.gz MSROHPPOUWSJSS-UHFFFAOYSA-N 1 2 449.486 3.694 50 5 IHBALO CC1(C)Cc2cccc(OC3CC[NH+](Cn4c5cc([N+](=O)[O-])ccc5oc4=O)CC3)c2O1 ZINC000048288024 557053563 /nfs/dbraw/zinc/05/35/63/557053563.db2.gz HLXAYPOMQUSQPY-UHFFFAOYSA-N 1 2 439.468 3.717 50 5 IHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549388 568798004 /nfs/dbraw/zinc/79/80/04/568798004.db2.gz MQDBVMSCOOBHAP-ZDUSSCGKSA-N 1 2 448.405 3.826 50 5 IHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549388 568798008 /nfs/dbraw/zinc/79/80/08/568798008.db2.gz MQDBVMSCOOBHAP-ZDUSSCGKSA-N 1 2 448.405 3.826 50 5 IHBALO Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)[nH+]c(C)n2)cc1 ZINC000015838330 568844290 /nfs/dbraw/zinc/84/42/90/568844290.db2.gz SXQYXJVGAHRTPP-UHFFFAOYSA-N 1 2 432.484 3.708 50 5 IHBALO Cc1cccc(C[NH+]2CCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)c1 ZINC000029921056 569439434 /nfs/dbraw/zinc/43/94/34/569439434.db2.gz NMCGCRAIEJQGBA-UHFFFAOYSA-N 1 2 425.532 3.808 50 5 IHBALO Cc1cccn2cc(COc3ccc(C(=O)NCCNc4ccccc4[N+](=O)[O-])cc3)[nH+]c12 ZINC000010356090 569581447 /nfs/dbraw/zinc/58/14/47/569581447.db2.gz SXARQZCHSZEWIK-UHFFFAOYSA-N 1 2 445.479 3.972 50 5 IHBALO O=C(c1ccc([N+](=O)[O-])s1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 ZINC000022997250 556839155 /nfs/dbraw/zinc/83/91/55/556839155.db2.gz HJCYZKFEVUBORB-UHFFFAOYSA-N 1 2 432.527 3.635 50 5 IHBALO O=C(c1ccccc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037263835 569144121 /nfs/dbraw/zinc/14/41/21/569144121.db2.gz JEZMGADUZOPLGU-UHFFFAOYSA-N 1 2 447.520 3.929 50 5 IHBALO CCn1cc[nH+]c1CN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@@H]1C ZINC000078797328 569318995 /nfs/dbraw/zinc/31/89/95/569318995.db2.gz PNZPFTSDERJYOE-SFHVURJKSA-N 1 2 433.512 3.753 50 5 IHBALO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019800424 569329774 /nfs/dbraw/zinc/32/97/74/569329774.db2.gz XTCSWBQOYCSKGZ-UHFFFAOYSA-N 1 2 437.521 3.691 50 5 IHBALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316776 569392827 /nfs/dbraw/zinc/39/28/27/569392827.db2.gz BTASYUTZRBYXEX-UHFFFAOYSA-N 1 2 440.548 3.647 50 5 IHBALO CCC(=O)N1CCN(c2nc([C@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317117 569393154 /nfs/dbraw/zinc/39/31/54/569393154.db2.gz ZQUGGOXOTMHBJA-MRXNPFEDSA-N 1 2 425.533 3.856 50 5 IHBALO CCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1[C@H](CC)[NH+](C)C ZINC000002618760 569410447 /nfs/dbraw/zinc/41/04/47/569410447.db2.gz VLKJJCJVANOAEF-INIZCTEOSA-N 1 2 438.529 3.869 50 5 IHBALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945462 569428047 /nfs/dbraw/zinc/42/80/47/569428047.db2.gz MAMHPDUEKLLMDC-OAQYLSRUSA-N 1 2 438.459 3.620 50 5 IHBALO O=[N+]([O-])c1cnc2ccc(Br)cc2c1N1CC[NH+](Cc2cccnc2)CC1 ZINC000040071560 569485786 /nfs/dbraw/zinc/48/57/86/569485786.db2.gz KCNDVCXKRWLXAL-UHFFFAOYSA-N 1 2 428.290 3.623 50 5 IHBALO Cc1cc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000040155611 569493968 /nfs/dbraw/zinc/49/39/68/569493968.db2.gz KGSUILWJJGHUME-UHFFFAOYSA-N 1 2 430.468 3.845 50 5 IHBALO Cc1nc(N2CCN(C(=O)CC(C)(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000006834076 132279417 /nfs/dbraw/zinc/27/94/17/132279417.db2.gz RXITWXKDYPSRNO-UHFFFAOYSA-N 1 2 425.533 3.677 50 5 IHBALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000035887760 524473168 /nfs/dbraw/zinc/47/31/68/524473168.db2.gz CEVHGOQSSBFXCW-UHFFFAOYSA-N 1 2 445.523 3.863 50 5 IHBALO O=C(c1ccc([N+](=O)[O-])cc1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997689 556838677 /nfs/dbraw/zinc/83/86/77/556838677.db2.gz BEVJTMAGAURUQU-UHFFFAOYSA-N 1 2 444.488 3.713 50 5 IHBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399795 569194677 /nfs/dbraw/zinc/19/46/77/569194677.db2.gz WKORUGXSLPJDRM-UHFFFAOYSA-N 1 2 427.530 3.661 50 5 IHBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nnc(-c4cccc(Br)c4)o3)CC2)cc1 ZINC000020177804 569354520 /nfs/dbraw/zinc/35/45/20/569354520.db2.gz BCVZZJBPLWECTA-UHFFFAOYSA-N 1 2 444.289 3.730 50 5 IHBALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316926 569393017 /nfs/dbraw/zinc/39/30/17/569393017.db2.gz DQFILKBSHRHUHN-UHFFFAOYSA-N 1 2 449.511 3.963 50 5 IHBALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945592 569428049 /nfs/dbraw/zinc/42/80/49/569428049.db2.gz UJILUNVBZGOILQ-NRFANRHFSA-N 1 2 438.459 3.620 50 5 IHBALO Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1Cl ZINC000057547274 569439561 /nfs/dbraw/zinc/43/95/61/569439561.db2.gz CUIPXIMGYLKKIG-UHFFFAOYSA-N 1 2 439.903 3.866 50 5 IHBALO Cn1cc[nH+]c1-c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)c1 ZINC000089761497 527424001 /nfs/dbraw/zinc/42/40/01/527424001.db2.gz NMYRIBPGRHXKDT-UHFFFAOYSA-N 1 2 437.275 3.559 50 5 IHBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579815 527466414 /nfs/dbraw/zinc/46/64/14/527466414.db2.gz RMJUVNRKSXATDT-MRXNPFEDSA-N 1 2 440.403 3.823 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000033834179 556638739 /nfs/dbraw/zinc/63/87/39/556638739.db2.gz NKXMSFDXZUUCJC-QKKBWIMNSA-N 1 2 427.457 3.744 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@H](C)C2)cc1 ZINC000033834179 556638742 /nfs/dbraw/zinc/63/87/42/556638742.db2.gz NKXMSFDXZUUCJC-QKKBWIMNSA-N 1 2 427.457 3.744 50 5 IHBALO O=C(c1ccc([N+](=O)[O-])cc1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 ZINC000022997235 556839146 /nfs/dbraw/zinc/83/91/46/556839146.db2.gz BMFSBLGHSIVALG-UHFFFAOYSA-N 1 2 426.498 3.574 50 5 IHBALO Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000000694096 557137013 /nfs/dbraw/zinc/13/70/13/557137013.db2.gz XNDQNDMZYBKQDB-UHFFFAOYSA-N 1 2 431.496 3.555 50 5 IHBALO CCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1 ZINC000009442503 569535517 /nfs/dbraw/zinc/53/55/17/569535517.db2.gz SBOMHYMKVJJLDL-MRXNPFEDSA-N 1 2 443.529 3.984 50 5 IHBALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015838132 556556081 /nfs/dbraw/zinc/55/60/81/556556081.db2.gz MHOGZIICVDLZIW-OAQYLSRUSA-N 1 2 444.447 3.842 50 5 IHBALO CCOc1ccc(CCNC(=O)C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695750 556628799 /nfs/dbraw/zinc/62/87/99/556628799.db2.gz ZIQNXEOMODZWDA-KRWDZBQOSA-N 1 2 429.517 3.744 50 5 IHBALO CCOc1ccc(CCNC(=O)C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695750 556628801 /nfs/dbraw/zinc/62/88/01/556628801.db2.gz ZIQNXEOMODZWDA-KRWDZBQOSA-N 1 2 429.517 3.744 50 5 IHBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153781 557028675 /nfs/dbraw/zinc/02/86/75/557028675.db2.gz YDJBSTNHVOPDCQ-UHFFFAOYSA-N 1 2 436.493 3.566 50 5 IHBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153781 557028678 /nfs/dbraw/zinc/02/86/78/557028678.db2.gz YDJBSTNHVOPDCQ-UHFFFAOYSA-N 1 2 436.493 3.566 50 5 IHBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153818 557028693 /nfs/dbraw/zinc/02/86/93/557028693.db2.gz WUCTZQDTJCQEQP-UHFFFAOYSA-N 1 2 442.522 3.627 50 5 IHBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153818 557028696 /nfs/dbraw/zinc/02/86/96/557028696.db2.gz WUCTZQDTJCQEQP-UHFFFAOYSA-N 1 2 442.522 3.627 50 5 IHBALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945733 569428097 /nfs/dbraw/zinc/42/80/97/569428097.db2.gz JPTOEZMJKYFOPY-OAQYLSRUSA-N 1 2 438.459 3.620 50 5 IHBALO CCOc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057470926 569435574 /nfs/dbraw/zinc/43/55/74/569435574.db2.gz OAOWXNJCJLXWML-KRWDZBQOSA-N 1 2 449.511 3.691 50 5 IHBALO CC[N@@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009390623 569528710 /nfs/dbraw/zinc/52/87/10/569528710.db2.gz AIZGBIDVEPVAGW-UHFFFAOYSA-N 1 2 447.516 3.737 50 5 IHBALO CC[N@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000009390623 569528711 /nfs/dbraw/zinc/52/87/11/569528711.db2.gz AIZGBIDVEPVAGW-UHFFFAOYSA-N 1 2 447.516 3.737 50 5 IHBALO C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013119865 132345233 /nfs/dbraw/zinc/34/52/33/132345233.db2.gz GFVUOMIQFIHSLB-HNNXBMFYSA-N 1 2 436.434 3.787 50 5 IHBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022907970 527376075 /nfs/dbraw/zinc/37/60/75/527376075.db2.gz JSSWGQFLZZGXOM-FQEVSTJZSA-N 1 2 443.550 3.734 50 5 IHBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022907970 527376079 /nfs/dbraw/zinc/37/60/79/527376079.db2.gz JSSWGQFLZZGXOM-FQEVSTJZSA-N 1 2 443.550 3.734 50 5 IHBALO CCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000006736358 534960567 /nfs/dbraw/zinc/96/05/67/534960567.db2.gz NEYOLNYFPMATMI-UHFFFAOYSA-N 1 2 425.533 3.821 50 5 IHBALO CC(=O)c1ccc(N2CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1 ZINC000072312227 556599386 /nfs/dbraw/zinc/59/93/86/556599386.db2.gz AHDSDXUIWHWHRM-UHFFFAOYSA-N 1 2 427.892 3.811 50 5 IHBALO CC(=O)c1ccc(N2CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC2)c([N+](=O)[O-])c1 ZINC000072312227 556599388 /nfs/dbraw/zinc/59/93/88/556599388.db2.gz AHDSDXUIWHWHRM-UHFFFAOYSA-N 1 2 427.892 3.811 50 5 IHBALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1Cc1ccccc1 ZINC000000694494 557137483 /nfs/dbraw/zinc/13/74/83/557137483.db2.gz ZOPNSUQTWGPESD-UHFFFAOYSA-N 1 2 445.523 3.809 50 5 IHBALO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)C1CCCCC1)NCC[NH+]1CCOCC1 ZINC000096276749 569388621 /nfs/dbraw/zinc/38/86/21/569388621.db2.gz LNZYONOIQYMODY-LJQANCHMSA-N 1 2 428.533 3.579 50 5 IHBALO CCNC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317011 569393096 /nfs/dbraw/zinc/39/30/96/569393096.db2.gz RNEMRCJCLSZISS-INIZCTEOSA-N 1 2 440.548 3.649 50 5 IHBALO Cc1ccc([C@@H](C)NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1C ZINC000057466728 569435505 /nfs/dbraw/zinc/43/55/05/569435505.db2.gz ORVJJBYXOBWRIG-LJQANCHMSA-N 1 2 447.539 3.759 50 5 IHBALO CCOc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057470924 569435555 /nfs/dbraw/zinc/43/55/55/569435555.db2.gz OAOWXNJCJLXWML-QGZVFWFLSA-N 1 2 449.511 3.691 50 5 IHBALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c(C)c1 ZINC000057568636 569439841 /nfs/dbraw/zinc/43/98/41/569439841.db2.gz DKNUGDFENKPKRA-UHFFFAOYSA-N 1 2 447.539 3.540 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000009244990 569515187 /nfs/dbraw/zinc/51/51/87/569515187.db2.gz PSQUYQGEOVKKQK-UHFFFAOYSA-N 1 2 428.470 3.747 50 5 IHBALO Cc1ccc(NS(=O)(=O)c2ccc(NCCCn3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000009255089 569516490 /nfs/dbraw/zinc/51/64/90/569516490.db2.gz VIEWDBUOKNNGDU-UHFFFAOYSA-N 1 2 429.502 3.711 50 5 IHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008545 568899541 /nfs/dbraw/zinc/89/95/41/568899541.db2.gz KYOCDGYYPDZYDT-QGZVFWFLSA-N 1 2 439.512 3.945 50 5 IHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008545 568899543 /nfs/dbraw/zinc/89/95/43/568899543.db2.gz KYOCDGYYPDZYDT-QGZVFWFLSA-N 1 2 439.512 3.945 50 5 IHBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316918 569392995 /nfs/dbraw/zinc/39/29/95/569392995.db2.gz UKSIVSOYXSSGJR-UHFFFAOYSA-N 1 2 437.544 3.856 50 5 IHBALO CCN(CC)S(=O)(=O)c1ccc(N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1 ZINC000009520124 569544334 /nfs/dbraw/zinc/54/43/34/569544334.db2.gz SBOMHYMKVJJLDL-INIZCTEOSA-N 1 2 443.529 3.984 50 5 IHBALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1 ZINC000032888489 556511510 /nfs/dbraw/zinc/51/15/10/556511510.db2.gz AUDATHDAQHDUAY-DEOSSOPVSA-N 1 2 440.478 3.933 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000033010789 556659259 /nfs/dbraw/zinc/65/92/59/556659259.db2.gz HXUCBRAPVKIESD-AWEZNQCLSA-N 1 2 429.420 3.575 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000033010789 556659261 /nfs/dbraw/zinc/65/92/61/556659261.db2.gz HXUCBRAPVKIESD-AWEZNQCLSA-N 1 2 429.420 3.575 50 5 IHBALO CC1CCN(c2nc(N3CCCC3)c3c([nH+]2)CCN(Cc2ccccc2[N+](=O)[O-])C3)CC1 ZINC000034755405 568737953 /nfs/dbraw/zinc/73/79/53/568737953.db2.gz SAZRJPBVFWPROG-UHFFFAOYSA-N 1 2 436.560 3.780 50 5 IHBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331896 569076561 /nfs/dbraw/zinc/07/65/61/569076561.db2.gz FRFBDFBDAODCNX-OPJGWUQDSA-N 1 2 427.460 3.971 50 5 IHBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000036331896 569076563 /nfs/dbraw/zinc/07/65/63/569076563.db2.gz FRFBDFBDAODCNX-OPJGWUQDSA-N 1 2 427.460 3.971 50 5 IHBALO Cc1cn2c(C[NH+]3CCN(C(=O)C(C)C)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037399514 569194507 /nfs/dbraw/zinc/19/45/07/569194507.db2.gz ATUCCPDBGVWQPZ-UHFFFAOYSA-N 1 2 427.530 3.580 50 5 IHBALO COc1ccc(-n2c(/C=C/[NH+](C)C)c([N+](=O)[O-])c3ccc(O)c(COC(C)=O)c32)cc1 ZINC000019338959 569318694 /nfs/dbraw/zinc/31/86/94/569318694.db2.gz OHPDFVWZEGRVPM-VAWYXSNFSA-N 1 2 425.441 3.848 50 5 IHBALO CCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057577058 569439958 /nfs/dbraw/zinc/43/99/58/569439958.db2.gz SHCQMLPIVRDWGA-QGZVFWFLSA-N 1 2 449.511 3.691 50 5 IHBALO CCCc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057727686 569441032 /nfs/dbraw/zinc/44/10/32/569441032.db2.gz DYHKYFRHVCNQJF-UHFFFAOYSA-N 1 2 433.512 3.856 50 5 IHBALO COc1cc(OC)c(OC)cc1C[NH2+]Cc1ccc([N+](=O)[O-])c(OC)c1OC(F)F ZINC000058014428 569444963 /nfs/dbraw/zinc/44/49/63/569444963.db2.gz VSFQBRLJHIZZNK-UHFFFAOYSA-N 1 2 428.388 3.520 50 5 IHBALO Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032049842 569458981 /nfs/dbraw/zinc/45/89/81/569458981.db2.gz WGQOSFXQOHCNKY-UHFFFAOYSA-N 1 2 430.468 3.572 50 5 IHBALO COc1cc(CCNc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000009513540 569543092 /nfs/dbraw/zinc/54/30/92/569543092.db2.gz HGHHTGGKFUMHAG-UHFFFAOYSA-N 1 2 438.419 3.535 50 5 IHBALO Cc1ccc(CNC(=O)c2ccc(N3CCN(c4cccc[nH+]4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000020664342 524559619 /nfs/dbraw/zinc/55/96/19/524559619.db2.gz WSPFRKZILJKRKT-UHFFFAOYSA-N 1 2 431.496 3.555 50 5 IHBALO O=C1CCCC(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020740739 526966740 /nfs/dbraw/zinc/96/67/40/526966740.db2.gz WIMPXXTZXYQCHU-UHFFFAOYSA-N 1 2 442.903 3.614 50 5 IHBALO COc1cc(CN2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c([N+](=O)[O-])cc1OC ZINC000015684924 568804566 /nfs/dbraw/zinc/80/45/66/568804566.db2.gz OGJIYDXIQGRMCU-UHFFFAOYSA-N 1 2 439.434 3.949 50 5 IHBALO O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CC[NH+](Cc2ccccc2)CC1 ZINC000020177626 569354537 /nfs/dbraw/zinc/35/45/37/569354537.db2.gz GLSOENJRHPUBJY-UHFFFAOYSA-N 1 2 449.555 3.675 50 5 IHBALO Cc1ccc([C@H](C)NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1C ZINC000057466730 569435501 /nfs/dbraw/zinc/43/55/01/569435501.db2.gz ORVJJBYXOBWRIG-IBGZPJMESA-N 1 2 447.539 3.759 50 5 IHBALO CC(C)N(Cc1ccccc1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057593706 569440044 /nfs/dbraw/zinc/44/00/44/569440044.db2.gz NXLFUCFTCROTRA-UHFFFAOYSA-N 1 2 447.539 3.702 50 5 IHBALO C[C@@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057611552 569440191 /nfs/dbraw/zinc/44/01/91/569440191.db2.gz LSYKSQLCFSYSCD-AWEZNQCLSA-N 1 2 441.438 3.570 50 5 IHBALO COc1cc(C)c(C[NH+]2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1OC ZINC000021841873 522192006 /nfs/dbraw/zinc/19/20/06/522192006.db2.gz PWTANYGBWUHLQA-UHFFFAOYSA-N 1 2 433.892 3.532 50 5 IHBALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000021151045 524097976 /nfs/dbraw/zinc/09/79/76/524097976.db2.gz DMKNJIZSKSKZHP-NRFANRHFSA-N 1 2 444.447 3.842 50 5 IHBALO Cc1cc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3ccccc3s2)ccc1[N+](=O)[O-] ZINC000012934161 526231195 /nfs/dbraw/zinc/23/11/95/526231195.db2.gz AMDCXFYEFUOOBB-UHFFFAOYSA-N 1 2 440.525 3.882 50 5 IHBALO O=C(Nc1ccccc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311372 568997161 /nfs/dbraw/zinc/99/71/61/568997161.db2.gz BXUYXMYLQAAYEB-QFIPXVFZSA-N 1 2 436.512 3.550 50 5 IHBALO COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC[NH+](Cc2ccc(OC(C)C)cc2)CC1 ZINC000013322867 569155072 /nfs/dbraw/zinc/15/50/72/569155072.db2.gz DREOEGCRGRJPQD-UHFFFAOYSA-N 1 2 428.489 3.740 50 5 IHBALO C[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057652995 569440686 /nfs/dbraw/zinc/44/06/86/569440686.db2.gz XMCNUHFIQVMNJU-HNNXBMFYSA-N 1 2 439.903 3.946 50 5 IHBALO O=C(OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1 ZINC000052521495 193926607 /nfs/dbraw/zinc/92/66/07/193926607.db2.gz KTMCMHFYDKBORI-UHFFFAOYSA-N 1 2 429.420 3.654 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCCc1cn2ccccc2[nH+]1 ZINC000032891535 556519196 /nfs/dbraw/zinc/51/91/96/556519196.db2.gz MSTAYMSTLXNOIS-UHFFFAOYSA-N 1 2 437.481 3.698 50 5 IHBALO CCCCCCn1c2nc3ccccc3nc2c2c1ncn(CCC[NH+]1CCOCC1)c2=O ZINC000020080911 556978658 /nfs/dbraw/zinc/97/86/58/556978658.db2.gz PYMVGWGQHORFRT-UHFFFAOYSA-N 1 2 448.571 3.597 50 5 IHBALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945731 569428207 /nfs/dbraw/zinc/42/82/07/569428207.db2.gz JPTOEZMJKYFOPY-NRFANRHFSA-N 1 2 438.459 3.620 50 5 IHBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1cccc(Cl)c1 ZINC000057593736 569440061 /nfs/dbraw/zinc/44/00/61/569440061.db2.gz CNPVYSFLFPJKHS-UHFFFAOYSA-N 1 2 425.876 3.557 50 5 IHBALO Cc1ccc(C(=O)N2CC[NH+](CCOc3cccc(Br)c3)CC2)cc1[N+](=O)[O-] ZINC000040158563 569494551 /nfs/dbraw/zinc/49/45/51/569494551.db2.gz ZNFNBKCMAAXNPS-UHFFFAOYSA-N 1 2 448.317 3.503 50 5 IHBALO C[C@H](NC(=O)[C@H](C)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522176 525160305 /nfs/dbraw/zinc/16/03/05/525160305.db2.gz YPXBPRXCWWLHOT-GJZGRUSLSA-N 1 2 434.899 3.775 50 5 IHBALO O=C(COc1ccc2c(c1)oc(=O)c1ccccc21)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013593186 556531217 /nfs/dbraw/zinc/53/12/17/556531217.db2.gz VTFQPJPJKLLOLM-UHFFFAOYSA-N 1 2 444.487 3.796 50 5 IHBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017057644 556654705 /nfs/dbraw/zinc/65/47/05/556654705.db2.gz FRFBDFBDAODCNX-WPWBMXPQSA-N 1 2 427.460 3.971 50 5 IHBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000017057644 556654708 /nfs/dbraw/zinc/65/47/08/556654708.db2.gz FRFBDFBDAODCNX-WPWBMXPQSA-N 1 2 427.460 3.971 50 5 IHBALO Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000000694402 557137084 /nfs/dbraw/zinc/13/70/84/557137084.db2.gz VPNZEGRPDBSZHN-UHFFFAOYSA-N 1 2 449.486 3.694 50 5 IHBALO Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)cc1 ZINC000034681500 557848126 /nfs/dbraw/zinc/84/81/26/557848126.db2.gz GXLYXSHCXUKFDC-UHFFFAOYSA-N 1 2 431.496 3.873 50 5 IHBALO O=C(Nc1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1)c1cccc(F)c1 ZINC000034681538 557848207 /nfs/dbraw/zinc/84/82/07/557848207.db2.gz BSSHWRXSDGCTKT-UHFFFAOYSA-N 1 2 435.459 3.703 50 5 IHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549387 568797912 /nfs/dbraw/zinc/79/79/12/568797912.db2.gz MQDBVMSCOOBHAP-CYBMUJFWSA-N 1 2 448.405 3.826 50 5 IHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000015549387 568797914 /nfs/dbraw/zinc/79/79/14/568797914.db2.gz MQDBVMSCOOBHAP-CYBMUJFWSA-N 1 2 448.405 3.826 50 5 IHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008547 568899491 /nfs/dbraw/zinc/89/94/91/568899491.db2.gz KYOCDGYYPDZYDT-KRWDZBQOSA-N 1 2 439.512 3.945 50 5 IHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008547 568899492 /nfs/dbraw/zinc/89/94/92/568899492.db2.gz KYOCDGYYPDZYDT-KRWDZBQOSA-N 1 2 439.512 3.945 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108204 569334427 /nfs/dbraw/zinc/33/44/27/569334427.db2.gz NKXMSFDXZUUCJC-SZNDQCEHSA-N 1 2 427.457 3.744 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108204 569334428 /nfs/dbraw/zinc/33/44/28/569334428.db2.gz NKXMSFDXZUUCJC-SZNDQCEHSA-N 1 2 427.457 3.744 50 5 IHBALO CCC(=O)N1CCN(c2nc([C@@H](C)CC)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317118 569393131 /nfs/dbraw/zinc/39/31/31/569393131.db2.gz ZQUGGOXOTMHBJA-INIZCTEOSA-N 1 2 425.533 3.856 50 5 IHBALO CC[C@H](C)c1nc(N2CCN(C(=O)N(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317132 569393192 /nfs/dbraw/zinc/39/31/92/569393192.db2.gz DAOHZGNYHXKRJE-INIZCTEOSA-N 1 2 440.548 3.601 50 5 IHBALO CCOC(=O)c1c(C)c2ccccc2nc1C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000069189876 569496532 /nfs/dbraw/zinc/49/65/32/569496532.db2.gz NFHMQTNQXUBNSZ-UHFFFAOYSA-N 1 2 434.496 3.950 50 5 IHBALO COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2csc(-c3ccccc3)n2)CC1 ZINC000012781081 521915895 /nfs/dbraw/zinc/91/58/95/521915895.db2.gz JAVFIKQRWIXWSP-UHFFFAOYSA-N 1 2 438.509 3.827 50 5 IHBALO CCN(CC)S(=O)(=O)c1ccc(NCCNc2ccc3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000048311198 557060925 /nfs/dbraw/zinc/06/09/25/557060925.db2.gz ZQLXSGNAYWAKKY-UHFFFAOYSA-N 1 2 443.529 3.698 50 5 IHBALO Cc1cc(C)c(NC(=O)[C@@H]2CCC[N@@H+]2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667796 557131823 /nfs/dbraw/zinc/13/18/23/557131823.db2.gz MJMUKWXHOLMGBQ-FQEVSTJZSA-N 1 2 425.485 3.780 50 5 IHBALO Cc1cc(C)c(NC(=O)[C@@H]2CCC[N@H+]2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667796 557131827 /nfs/dbraw/zinc/13/18/27/557131827.db2.gz MJMUKWXHOLMGBQ-FQEVSTJZSA-N 1 2 425.485 3.780 50 5 IHBALO O=C1C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F ZINC000103623913 557439836 /nfs/dbraw/zinc/43/98/36/557439836.db2.gz NHZSZGDVBIEKJZ-FPOVZHCZSA-N 1 2 430.395 3.516 50 5 IHBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000015418251 568761996 /nfs/dbraw/zinc/76/19/96/568761996.db2.gz NDRXJAOSDYLFNM-UHFFFAOYSA-N 1 2 437.544 3.736 50 5 IHBALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316924 569393071 /nfs/dbraw/zinc/39/30/71/569393071.db2.gz XDVCACGROMBANN-UHFFFAOYSA-N 1 2 425.533 3.712 50 5 IHBALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945853 569428180 /nfs/dbraw/zinc/42/81/80/569428180.db2.gz SLCWLBBCDIUPIC-NRFANRHFSA-N 1 2 438.459 3.620 50 5 IHBALO Cc1ccccc1C[NH+]1CCN(C(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000029921338 569439403 /nfs/dbraw/zinc/43/94/03/569439403.db2.gz HFQHJXCMPUXNFY-UHFFFAOYSA-N 1 2 425.532 3.808 50 5 IHBALO Cc1cc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009561609 132321592 /nfs/dbraw/zinc/32/15/92/132321592.db2.gz AHPRRCDXVYWYDY-UHFFFAOYSA-N 1 2 446.482 3.549 50 5 IHBALO O=c1cc(C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000031593511 568740618 /nfs/dbraw/zinc/74/06/18/568740618.db2.gz XNDMOMNIWJCSFD-UHFFFAOYSA-N 1 2 448.544 3.594 50 5 IHBALO O=C(Nc1ccccc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311370 568997137 /nfs/dbraw/zinc/99/71/37/568997137.db2.gz BXUYXMYLQAAYEB-JOCHJYFZSA-N 1 2 436.512 3.550 50 5 IHBALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317223 569393161 /nfs/dbraw/zinc/39/31/61/569393161.db2.gz VKMURHDPEJJGJX-UHFFFAOYSA-N 1 2 439.560 3.787 50 5 IHBALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317588 569393526 /nfs/dbraw/zinc/39/35/26/569393526.db2.gz NQAUZLZKJXDSCJ-UHFFFAOYSA-N 1 2 449.555 3.864 50 5 IHBALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)occ1OCc1ccc([N+](=O)[O-])cc1 ZINC000056949865 569428315 /nfs/dbraw/zinc/42/83/15/569428315.db2.gz ROSQCFFFAGLDTG-UHFFFAOYSA-N 1 2 439.443 3.588 50 5 IHBALO COc1ccc(C)cc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470946 569435567 /nfs/dbraw/zinc/43/55/67/569435567.db2.gz JUUHSUQCRIMPIC-QGZVFWFLSA-N 1 2 449.511 3.609 50 5 IHBALO COc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057470947 569435597 /nfs/dbraw/zinc/43/55/97/569435597.db2.gz JUUHSUQCRIMPIC-KRWDZBQOSA-N 1 2 449.511 3.609 50 5 IHBALO CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)CC1 ZINC000012526107 519860186 /nfs/dbraw/zinc/86/01/86/519860186.db2.gz JSGZNXZLIXJSDC-UHFFFAOYSA-N 1 2 432.546 3.544 50 5 IHBALO Cc1ccc(-c2noc(C[NH+]3CCN(c4ccc5ncccc5c4[N+](=O)[O-])CC3)n2)cc1 ZINC000032937630 556690287 /nfs/dbraw/zinc/69/02/87/556690287.db2.gz FZCDAONSPAATIC-UHFFFAOYSA-N 1 2 430.468 3.824 50 5 IHBALO Cc1cc(C)c(NC(=O)[C@H]2CCC[N@@H+]2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667794 557131868 /nfs/dbraw/zinc/13/18/68/557131868.db2.gz MJMUKWXHOLMGBQ-HXUWFJFHSA-N 1 2 425.485 3.780 50 5 IHBALO Cc1cc(C)c(NC(=O)[C@H]2CCC[N@H+]2CCOC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000000667794 557131873 /nfs/dbraw/zinc/13/18/73/557131873.db2.gz MJMUKWXHOLMGBQ-HXUWFJFHSA-N 1 2 425.485 3.780 50 5 IHBALO Cc1cn2c(C[NH+]3CCN(C(=O)CC(C)C)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037400449 569194964 /nfs/dbraw/zinc/19/49/64/569194964.db2.gz OMPPVZAEXMBQSA-UHFFFAOYSA-N 1 2 441.557 3.970 50 5 IHBALO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)C1CCCCC1)NCC[NH+]1CCOCC1 ZINC000096276748 569388624 /nfs/dbraw/zinc/38/86/24/569388624.db2.gz LNZYONOIQYMODY-IBGZPJMESA-N 1 2 428.533 3.579 50 5 IHBALO C[C@H](C(=O)Nc1ccc(F)c(F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057611554 569440205 /nfs/dbraw/zinc/44/02/05/569440205.db2.gz LSYKSQLCFSYSCD-CQSZACIVSA-N 1 2 441.438 3.570 50 5 IHBALO COc1cc(OC)cc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000012602614 522882723 /nfs/dbraw/zinc/88/27/23/522882723.db2.gz HRBFXEGIONLDFK-SFHVURJKSA-N 1 2 430.848 3.518 50 5 IHBALO Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH+]c(C)n2)cc1 ZINC000015838334 525322429 /nfs/dbraw/zinc/32/24/29/525322429.db2.gz LFSLFSDIYXKQCV-UHFFFAOYSA-N 1 2 432.484 3.708 50 5 IHBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000021762920 527375692 /nfs/dbraw/zinc/37/56/92/527375692.db2.gz CXGBLXNDKDGHJR-UHFFFAOYSA-N 1 2 437.521 3.691 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000033010787 556659321 /nfs/dbraw/zinc/65/93/21/556659321.db2.gz HXUCBRAPVKIESD-CQSZACIVSA-N 1 2 429.420 3.575 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000033010787 556659323 /nfs/dbraw/zinc/65/93/23/556659323.db2.gz HXUCBRAPVKIESD-CQSZACIVSA-N 1 2 429.420 3.575 50 5 IHBALO Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)nc2)c1 ZINC000034681582 557848420 /nfs/dbraw/zinc/84/84/20/557848420.db2.gz MYWWMPZUNWXPFN-UHFFFAOYSA-N 1 2 431.496 3.873 50 5 IHBALO COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC[NH+](Cc2ccccc2OC(C)C)CC1 ZINC000013322656 569155092 /nfs/dbraw/zinc/15/50/92/569155092.db2.gz WPKWKDRGRDDRLZ-UHFFFAOYSA-N 1 2 428.489 3.740 50 5 IHBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732384 569257861 /nfs/dbraw/zinc/25/78/61/569257861.db2.gz FRFBDFBDAODCNX-QNIAMRLHSA-N 1 2 427.460 3.971 50 5 IHBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732384 569257862 /nfs/dbraw/zinc/25/78/62/569257862.db2.gz FRFBDFBDAODCNX-QNIAMRLHSA-N 1 2 427.460 3.971 50 5 IHBALO C[C@@H]1CCC[N@H+](Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393755 569404300 /nfs/dbraw/zinc/40/43/00/569404300.db2.gz SGYDCJDFKYREQH-LJQANCHMSA-N 1 2 442.563 3.723 50 5 IHBALO C[C@@H]1CCC[N@@H+](Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393755 569404302 /nfs/dbraw/zinc/40/43/02/569404302.db2.gz SGYDCJDFKYREQH-LJQANCHMSA-N 1 2 442.563 3.723 50 5 IHBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH+](CCOc2ccccc2)CC1 ZINC000029955392 569439785 /nfs/dbraw/zinc/43/97/85/569439785.db2.gz BHDPMBQPKUGJGG-UHFFFAOYSA-N 1 2 440.378 3.723 50 5 IHBALO COc1ccc(C(=O)C2CCN(C(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)CC2)cc1 ZINC000032157575 569460569 /nfs/dbraw/zinc/46/05/69/569460569.db2.gz VYHDUBALHKJENB-UHFFFAOYSA-N 1 2 434.452 3.524 50 5 IHBALO O=C(NCc1cc[nH+]c(N2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000040133033 569490411 /nfs/dbraw/zinc/49/04/11/569490411.db2.gz PPAKUVGOJBIACW-UHFFFAOYSA-N 1 2 434.452 3.549 50 5 IHBALO COc1cc(C[N@H+](C)CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])ccc1OC(F)F ZINC000009613131 569552958 /nfs/dbraw/zinc/55/29/58/569552958.db2.gz VCFAXZNHHPLSKV-UHFFFAOYSA-N 1 2 429.807 3.929 50 5 IHBALO COc1cc(C[N@@H+](C)CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])ccc1OC(F)F ZINC000009613131 569552959 /nfs/dbraw/zinc/55/29/59/569552959.db2.gz VCFAXZNHHPLSKV-UHFFFAOYSA-N 1 2 429.807 3.929 50 5 IHBALO O=[N+]([O-])c1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000008743577 132292436 /nfs/dbraw/zinc/29/24/36/132292436.db2.gz WRPQUFZGQDGJKX-UHFFFAOYSA-N 1 2 435.875 3.704 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012934856 525466355 /nfs/dbraw/zinc/46/63/55/525466355.db2.gz RMIABIJCTIENIK-GOSISDBHSA-N 1 2 427.457 3.540 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012934856 525466365 /nfs/dbraw/zinc/46/63/65/525466365.db2.gz RMIABIJCTIENIK-GOSISDBHSA-N 1 2 427.457 3.540 50 5 IHBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000013592711 556530645 /nfs/dbraw/zinc/53/06/45/556530645.db2.gz FRFBDFBDAODCNX-RZTXVSJASA-N 1 2 427.460 3.971 50 5 IHBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 ZINC000013592711 556530649 /nfs/dbraw/zinc/53/06/49/556530649.db2.gz FRFBDFBDAODCNX-RZTXVSJASA-N 1 2 427.460 3.971 50 5 IHBALO O=C(Nc1cccc(C(F)(F)F)c1)OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000052521499 568658201 /nfs/dbraw/zinc/65/82/01/568658201.db2.gz VZRQZBWVOBHXSM-UHFFFAOYSA-N 1 2 438.406 3.984 50 5 IHBALO Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000037399037 569194163 /nfs/dbraw/zinc/19/41/63/569194163.db2.gz DWSMJRVRQWJDOI-UHFFFAOYSA-N 1 2 449.486 3.694 50 5 IHBALO O=[N+]([O-])c1cc(Br)cnc1N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095467522 569371021 /nfs/dbraw/zinc/37/10/21/569371021.db2.gz IVLWGPZRDOHAGY-UHFFFAOYSA-N 1 2 428.290 3.754 50 5 IHBALO CC[C@H](C)c1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317122 569393226 /nfs/dbraw/zinc/39/32/26/569393226.db2.gz UXIDFMBWLUAUCZ-INIZCTEOSA-N 1 2 437.544 3.856 50 5 IHBALO COc1cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC ZINC000055543667 569407221 /nfs/dbraw/zinc/40/72/21/569407221.db2.gz BAGNGDCFQHMIIM-UHFFFAOYSA-N 1 2 425.407 3.953 50 5 IHBALO CCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057509120 569438342 /nfs/dbraw/zinc/43/83/42/569438342.db2.gz RKWOJVINWNFPNF-KRWDZBQOSA-N 1 2 433.512 3.855 50 5 IHBALO C[C@H](c1ccc2ccccc2c1)[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040157199 569494268 /nfs/dbraw/zinc/49/42/68/569494268.db2.gz IVAGJSUSKLGNSK-QGZVFWFLSA-N 1 2 425.510 3.816 50 5 IHBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccs2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022907967 527376034 /nfs/dbraw/zinc/37/60/34/527376034.db2.gz JSSWGQFLZZGXOM-HXUWFJFHSA-N 1 2 443.550 3.734 50 5 IHBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccs2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022907967 527376036 /nfs/dbraw/zinc/37/60/36/527376036.db2.gz JSSWGQFLZZGXOM-HXUWFJFHSA-N 1 2 443.550 3.734 50 5 IHBALO O=C(NCCC1=CCCCC1)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000020664351 527625744 /nfs/dbraw/zinc/62/57/44/527625744.db2.gz NXGVKBYEZSJCKT-UHFFFAOYSA-N 1 2 435.528 3.937 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000020108215 563023655 /nfs/dbraw/zinc/02/36/55/563023655.db2.gz PSNZJLQSLBJKCF-HLFMIMNKSA-N 1 2 441.484 3.990 50 5 IHBALO C[C@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058160161 563143493 /nfs/dbraw/zinc/14/34/93/563143493.db2.gz MPGKGSOQFJYAHQ-CQSZACIVSA-N 1 2 433.306 3.507 50 5 IHBALO Cc1cc(N2CCN([C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)nc(C(C)C)[nH+]1 ZINC000015032944 568633186 /nfs/dbraw/zinc/63/31/86/568633186.db2.gz WHHGCQWOKZMFHM-INIZCTEOSA-N 1 2 437.504 3.750 50 5 IHBALO Cc1cn2c(C[NH+]3CCN(C(=O)C(C)C)CC3)c(-c3cccc([N+](=O)[O-])c3)nc2s1 ZINC000037400146 569194859 /nfs/dbraw/zinc/19/48/59/569194859.db2.gz OPOVLXRYFHQRFG-UHFFFAOYSA-N 1 2 427.530 3.580 50 5 IHBALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945591 569427992 /nfs/dbraw/zinc/42/79/92/569427992.db2.gz UJILUNVBZGOILQ-OAQYLSRUSA-N 1 2 438.459 3.620 50 5 IHBALO O=[N+]([O-])c1ccc(OCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000004489367 132272156 /nfs/dbraw/zinc/27/21/56/132272156.db2.gz XPFHCTKZCHACRF-UHFFFAOYSA-N 1 2 430.814 3.863 50 5 IHBALO Cn1cc[nH+]c1[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1 ZINC000032888490 556511525 /nfs/dbraw/zinc/51/15/25/556511525.db2.gz AUDATHDAQHDUAY-XMMPIXPASA-N 1 2 440.478 3.933 50 5 IHBALO O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015698607 568807415 /nfs/dbraw/zinc/80/74/15/568807415.db2.gz ZMNXKAXNLFDPGI-UHFFFAOYSA-N 1 2 442.947 3.809 50 5 IHBALO Cc1cn2c(C[NH+]3CCN(C(=O)C4CCC4)CC3)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 ZINC000037400447 569194957 /nfs/dbraw/zinc/19/49/57/569194957.db2.gz ZIDOQFIPGIJILS-UHFFFAOYSA-N 1 2 439.541 3.724 50 5 IHBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012580119 527455422 /nfs/dbraw/zinc/45/54/22/527455422.db2.gz LNLOXMZYVSAXSF-IBGZPJMESA-N 1 2 443.529 3.607 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000033834180 556638601 /nfs/dbraw/zinc/63/86/01/556638601.db2.gz PSNZJLQSLBJKCF-DFFLPILJSA-N 1 2 441.484 3.990 50 5 IHBALO O=C(c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 ZINC000022997238 556839132 /nfs/dbraw/zinc/83/91/32/556839132.db2.gz BKBSKEZOGOPNBC-UHFFFAOYSA-N 1 2 426.498 3.574 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108211 563023695 /nfs/dbraw/zinc/02/36/95/563023695.db2.gz PSNZJLQSLBJKCF-KIMHZCHSSA-N 1 2 441.484 3.990 50 5 IHBALO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108211 563023696 /nfs/dbraw/zinc/02/36/96/563023696.db2.gz PSNZJLQSLBJKCF-KIMHZCHSSA-N 1 2 441.484 3.990 50 5 IHBALO Cc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000015838364 568844180 /nfs/dbraw/zinc/84/41/80/568844180.db2.gz OAVUYMSXBTXLQY-UHFFFAOYSA-N 1 2 434.456 3.526 50 5 IHBALO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000016286145 568875402 /nfs/dbraw/zinc/87/54/02/568875402.db2.gz CDRVDKGGJRMHDA-UHFFFAOYSA-N 1 2 448.454 3.983 50 5 IHBALO O=C(C[N@H+]1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000016286145 568875405 /nfs/dbraw/zinc/87/54/05/568875405.db2.gz CDRVDKGGJRMHDA-UHFFFAOYSA-N 1 2 448.454 3.983 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@@H+]1CCCN(c2ccccc2Cl)CC1 ZINC000240412644 569145205 /nfs/dbraw/zinc/14/52/05/569145205.db2.gz FNNUOFUGPNUQCT-HNNXBMFYSA-N 1 2 432.908 3.796 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[N@H+]1CCCN(c2ccccc2Cl)CC1 ZINC000240412644 569145206 /nfs/dbraw/zinc/14/52/06/569145206.db2.gz FNNUOFUGPNUQCT-HNNXBMFYSA-N 1 2 432.908 3.796 50 5 IHBALO O=[N+]([O-])c1cccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019597029 569322227 /nfs/dbraw/zinc/32/22/27/569322227.db2.gz JZVWETSRHQUCLJ-UHFFFAOYSA-N 1 2 437.521 3.691 50 5 IHBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000031817294 569457988 /nfs/dbraw/zinc/45/79/88/569457988.db2.gz FDZGJGOWTUXRGB-UHFFFAOYSA-N 1 2 445.401 3.762 50 5 IHBALO C[N@@H+]1CCCC1=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000008439934 569464279 /nfs/dbraw/zinc/46/42/79/569464279.db2.gz MTNBKDKDGTZQIS-UHFFFAOYSA-N 1 2 427.329 3.785 50 5 IHBALO C[N@H+]1CCCC1=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000008439934 569464280 /nfs/dbraw/zinc/46/42/80/569464280.db2.gz MTNBKDKDGTZQIS-UHFFFAOYSA-N 1 2 427.329 3.785 50 5 IHBALO CSCC[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 ZINC000009704686 569561498 /nfs/dbraw/zinc/56/14/98/569561498.db2.gz VUMTULLTVKRWBH-QGZVFWFLSA-N 1 2 436.497 3.881 50 5 IHBALO CC(C)NS(=O)(=O)c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000009219627 132309372 /nfs/dbraw/zinc/30/93/72/132309372.db2.gz GTPOMMWWPFVBRB-UHFFFAOYSA-N 1 2 443.529 3.542 50 5 IHBALO C[C@@H](NC(=O)[C@H](C)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522175 525281468 /nfs/dbraw/zinc/28/14/68/525281468.db2.gz YPXBPRXCWWLHOT-CABCVRRESA-N 1 2 434.899 3.775 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012934859 525465281 /nfs/dbraw/zinc/46/52/81/525465281.db2.gz RMIABIJCTIENIK-SFHVURJKSA-N 1 2 427.457 3.540 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000012934859 525465288 /nfs/dbraw/zinc/46/52/88/525465288.db2.gz RMIABIJCTIENIK-SFHVURJKSA-N 1 2 427.457 3.540 50 5 IHBALO CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)C1 ZINC000032910909 556581946 /nfs/dbraw/zinc/58/19/46/556581946.db2.gz MJQVEFUCNHRKJH-MRXNPFEDSA-N 1 2 448.548 3.930 50 5 IHBALO Cc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc21 ZINC000022997314 556839055 /nfs/dbraw/zinc/83/90/55/556839055.db2.gz BSVOKIDQSFQNRW-UHFFFAOYSA-N 1 2 446.554 3.944 50 5 IHBALO C[C@@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058160159 563143513 /nfs/dbraw/zinc/14/35/13/563143513.db2.gz MPGKGSOQFJYAHQ-AWEZNQCLSA-N 1 2 433.306 3.507 50 5 IHBALO Cc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCOCC2)[nH+]1 ZINC000015838362 568844262 /nfs/dbraw/zinc/84/42/62/568844262.db2.gz JNYDBCPQRPHOKG-UHFFFAOYSA-N 1 2 434.456 3.526 50 5 IHBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316917 569393048 /nfs/dbraw/zinc/39/30/48/569393048.db2.gz VDONHGNLOHMVGP-UHFFFAOYSA-N 1 2 435.528 3.610 50 5 IHBALO CCCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1[C@@H](CC)[NH+](C)C ZINC000002618759 569410478 /nfs/dbraw/zinc/41/04/78/569410478.db2.gz VLKJJCJVANOAEF-MRXNPFEDSA-N 1 2 438.529 3.869 50 5 IHBALO Cc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1F ZINC000057470757 569435599 /nfs/dbraw/zinc/43/55/99/569435599.db2.gz CRAFNDCJGDZYFZ-INIZCTEOSA-N 1 2 437.475 3.740 50 5 IHBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000032916268 556615097 /nfs/dbraw/zinc/61/50/97/556615097.db2.gz FHRXBKARYOKKNV-UHFFFAOYSA-N 1 2 441.513 3.758 50 5 IHBALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000033729995 556627981 /nfs/dbraw/zinc/62/79/81/556627981.db2.gz LOVWLZVLDXRDAT-UHFFFAOYSA-N 1 2 445.523 3.863 50 5 IHBALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000000694115 557137128 /nfs/dbraw/zinc/13/71/28/557137128.db2.gz RQDRYFXIICQDHG-UHFFFAOYSA-N 1 2 445.523 3.863 50 5 IHBALO Cc1ccc(NC(=O)c2coc(CN3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)n2)cc1C ZINC000034678170 557840679 /nfs/dbraw/zinc/84/06/79/557840679.db2.gz VRSWOOXYVSIVSZ-UHFFFAOYSA-N 1 2 449.511 3.770 50 5 IHBALO C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000095352100 569362178 /nfs/dbraw/zinc/36/21/78/569362178.db2.gz SVWBWUIYMUELKZ-ZDUSSCGKSA-N 1 2 448.405 3.942 50 5 IHBALO CCC(=O)N1CCN(c2nc(CC(C)C)[nH+]c(CC)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096317948 569393604 /nfs/dbraw/zinc/39/36/04/569393604.db2.gz PXQTYLURCBAMSQ-UHFFFAOYSA-N 1 2 439.560 3.795 50 5 IHBALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317939 569393667 /nfs/dbraw/zinc/39/36/67/569393667.db2.gz FGILUPJYNWQFIF-UHFFFAOYSA-N 1 2 437.544 3.720 50 5 IHBALO C[C@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057653000 569440660 /nfs/dbraw/zinc/44/06/60/569440660.db2.gz XMCNUHFIQVMNJU-OAHLLOKOSA-N 1 2 439.903 3.946 50 5 IHBALO CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2ccc(NC)[nH+]c2)c([N+](=O)[O-])c1 ZINC000040135246 569490595 /nfs/dbraw/zinc/49/05/95/569490595.db2.gz XTEQBQKVDFRBFB-UHFFFAOYSA-N 1 2 427.486 3.990 50 5 IHBALO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012522174 526098115 /nfs/dbraw/zinc/09/81/15/526098115.db2.gz YPXBPRXCWWLHOT-LSDHHAIUSA-N 1 2 434.899 3.775 50 5 IHBALO O=c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2c(ccc3ccccc32)o1 ZINC000020503027 527477453 /nfs/dbraw/zinc/47/74/53/527477453.db2.gz DWDNPNQFRUBERB-UHFFFAOYSA-N 1 2 428.488 3.993 50 5 IHBALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015838131 556556093 /nfs/dbraw/zinc/55/60/93/556556093.db2.gz MHOGZIICVDLZIW-NRFANRHFSA-N 1 2 444.447 3.842 50 5 IHBALO Cc1ccc(Nc2cc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)[nH+]c(C)n2)cc1 ZINC000015838332 568844301 /nfs/dbraw/zinc/84/43/01/568844301.db2.gz IDUBQMVXNRYPGE-UHFFFAOYSA-N 1 2 432.484 3.708 50 5 IHBALO C[NH+]1CCN(C(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000016286051 568875440 /nfs/dbraw/zinc/87/54/40/568875440.db2.gz OMDXZUKVSCBKBV-UHFFFAOYSA-N 1 2 437.283 3.542 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@@H+]1CCCN(c2ccccc2Cl)CC1 ZINC000240412645 569145218 /nfs/dbraw/zinc/14/52/18/569145218.db2.gz FNNUOFUGPNUQCT-OAHLLOKOSA-N 1 2 432.908 3.796 50 5 IHBALO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[N@H+]1CCCN(c2ccccc2Cl)CC1 ZINC000240412645 569145220 /nfs/dbraw/zinc/14/52/20/569145220.db2.gz FNNUOFUGPNUQCT-OAHLLOKOSA-N 1 2 432.908 3.796 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108206 569334393 /nfs/dbraw/zinc/33/43/93/569334393.db2.gz NKXMSFDXZUUCJC-SPLOXXLWSA-N 1 2 427.457 3.744 50 5 IHBALO COc1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2CCC[C@@H](C)C2)cc1 ZINC000020108206 569334395 /nfs/dbraw/zinc/33/43/95/569334395.db2.gz NKXMSFDXZUUCJC-SPLOXXLWSA-N 1 2 427.457 3.744 50 5 IHBALO CC[N@@H+]1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1 ZINC000008793187 569476408 /nfs/dbraw/zinc/47/64/08/569476408.db2.gz BFDWIHNKQMAZEE-UHFFFAOYSA-N 1 2 430.511 3.600 50 5 IHBALO CC[N@H+]1CCc2c(sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2C(N)=O)C1 ZINC000008793187 569476409 /nfs/dbraw/zinc/47/64/09/569476409.db2.gz BFDWIHNKQMAZEE-UHFFFAOYSA-N 1 2 430.511 3.600 50 5 IHBALO C[C@@H](c1ccc2ccccc2c1)[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000040157198 569494220 /nfs/dbraw/zinc/49/42/20/569494220.db2.gz IVAGJSUSKLGNSK-KRWDZBQOSA-N 1 2 425.510 3.816 50 5 IHBALO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000009782591 569567722 /nfs/dbraw/zinc/56/77/22/569567722.db2.gz VSKJJWKKZIPZIW-UHFFFAOYSA-N 1 2 445.504 3.538 50 5 IHBALO CCOc1ccc(CCNC(=O)C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695751 556628885 /nfs/dbraw/zinc/62/88/85/556628885.db2.gz ZIQNXEOMODZWDA-QGZVFWFLSA-N 1 2 429.517 3.744 50 5 IHBALO CCOc1ccc(CCNC(=O)C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1OCC ZINC000016695751 556628888 /nfs/dbraw/zinc/62/88/88/556628888.db2.gz ZIQNXEOMODZWDA-QGZVFWFLSA-N 1 2 429.517 3.744 50 5 IHBALO Cc1cccc(C)c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1 ZINC000078903594 569320252 /nfs/dbraw/zinc/32/02/52/569320252.db2.gz OVXFWRXUUXWMCZ-UHFFFAOYSA-N 1 2 434.443 3.574 50 5 IHBALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000056945460 569427923 /nfs/dbraw/zinc/42/79/23/569427923.db2.gz MAMHPDUEKLLMDC-NRFANRHFSA-N 1 2 438.459 3.620 50 5 IHBALO Cc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1F ZINC000057470754 569435608 /nfs/dbraw/zinc/43/56/08/569435608.db2.gz CRAFNDCJGDZYFZ-MRXNPFEDSA-N 1 2 437.475 3.740 50 5 IHBALO Cc1cccc(-c2nc(N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000035889669 524118522 /nfs/dbraw/zinc/11/85/22/524118522.db2.gz ZDGALSIPEHIETQ-UHFFFAOYSA-N 1 2 431.496 3.939 50 5 IHBALO Cc1ccccc1C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000035887885 525047100 /nfs/dbraw/zinc/04/71/00/525047100.db2.gz IUFPUSREBAXOEE-UHFFFAOYSA-N 1 2 445.523 3.863 50 5 IHBALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035887878 526114028 /nfs/dbraw/zinc/11/40/28/526114028.db2.gz YQBBVKMHMBWCPC-UHFFFAOYSA-N 1 2 445.523 3.863 50 5 IHBALO Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000035887871 526729825 /nfs/dbraw/zinc/72/98/25/526729825.db2.gz MCHTUPZFZHXTMG-UHFFFAOYSA-N 1 2 431.496 3.555 50 5 IHBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000012580125 527466466 /nfs/dbraw/zinc/46/64/66/527466466.db2.gz LNLOXMZYVSAXSF-LJQANCHMSA-N 1 2 443.529 3.607 50 5 IHBALO O=C(c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1 ZINC000022997432 556839565 /nfs/dbraw/zinc/83/95/65/556839565.db2.gz UEAMCGKKZXUWCT-UHFFFAOYSA-N 1 2 444.488 3.713 50 5 IHBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000034851933 568738453 /nfs/dbraw/zinc/73/84/53/568738453.db2.gz BSWIEQNRLZFPTR-UHFFFAOYSA-N 1 2 430.508 3.623 50 5 IHBALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056945855 569428188 /nfs/dbraw/zinc/42/81/88/569428188.db2.gz SLCWLBBCDIUPIC-OAQYLSRUSA-N 1 2 438.459 3.620 50 5 IHBALO CCc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057509117 569438384 /nfs/dbraw/zinc/43/83/84/569438384.db2.gz RKWOJVINWNFPNF-QGZVFWFLSA-N 1 2 433.512 3.855 50 5 IHBALO C[C@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057648144 569440616 /nfs/dbraw/zinc/44/06/16/569440616.db2.gz UZBQZNSYCBNMGB-OAHLLOKOSA-N 1 2 439.903 3.946 50 5 IHBALO O=C(OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000052521501 568658333 /nfs/dbraw/zinc/65/83/33/568658333.db2.gz VZLSWMWLCDQFSY-UHFFFAOYSA-N 1 2 441.381 3.732 50 5 IHBALO O=C(Nc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000019790789 569329212 /nfs/dbraw/zinc/32/92/12/569329212.db2.gz NMWHDRQDKNXIMS-UHFFFAOYSA-N 1 2 444.491 3.805 50 5 IHBALO C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057648138 569440595 /nfs/dbraw/zinc/44/05/95/569440595.db2.gz UZBQZNSYCBNMGB-HNNXBMFYSA-N 1 2 439.903 3.946 50 5 IHBALO C[C@H](C(=O)N(C)c1ccccc1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000013119863 132345191 /nfs/dbraw/zinc/34/51/91/132345191.db2.gz GFVUOMIQFIHSLB-OAHLLOKOSA-N 1 2 436.434 3.787 50 5 IHBALO O=C(Nc1cc(F)cc(F)c1)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000020664619 527122643 /nfs/dbraw/zinc/12/26/43/527122643.db2.gz KIMRFFKNVFTUJG-UHFFFAOYSA-N 1 2 439.422 3.847 50 5 IHBALO O=C(NC1(c2ccc(Br)cc2)CC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000065564156 569139271 /nfs/dbraw/zinc/13/92/71/569139271.db2.gz JWQVUBHSCHDXKX-UHFFFAOYSA-N 1 2 427.258 3.962 50 5 IHBALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000095352101 569362156 /nfs/dbraw/zinc/36/21/56/569362156.db2.gz SVWBWUIYMUELKZ-CYBMUJFWSA-N 1 2 448.405 3.942 50 5 IHBALO COc1cc(OC)cc([C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000012602610 522877871 /nfs/dbraw/zinc/87/78/71/522877871.db2.gz HRBFXEGIONLDFK-GOSISDBHSA-N 1 2 430.848 3.518 50 5 IHBALO C[C@@H](NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(F)cc1 ZINC000012522173 525259068 /nfs/dbraw/zinc/25/90/68/525259068.db2.gz YPXBPRXCWWLHOT-HUUCEWRRSA-N 1 2 434.899 3.775 50 5 IHBALO Cc1ccc(-c2noc(C[NH+]3CCN(c4ccc([N+](=O)[O-])c5cccnc54)CC3)n2)cc1 ZINC000024983901 557185850 /nfs/dbraw/zinc/18/58/50/557185850.db2.gz NZLUCHVVOVPXHQ-UHFFFAOYSA-N 1 2 430.468 3.824 50 5 IHBALO CCn1cc[nH+]c1CN1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C[C@H]1C ZINC000241634643 569203185 /nfs/dbraw/zinc/20/31/85/569203185.db2.gz PNZPFTSDERJYOE-GOSISDBHSA-N 1 2 433.512 3.753 50 5 IHBALO O=C(c1ccccc1)c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000057366889 569432299 /nfs/dbraw/zinc/43/22/99/569432299.db2.gz PCPAKLYWMFPJOT-UHFFFAOYSA-N 1 2 445.475 3.877 50 5 IHBALO Cc1cc(C)n(CCc2[nH+]c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)n1 ZINC000008996676 569495790 /nfs/dbraw/zinc/49/57/90/569495790.db2.gz PVRUJFMNZNTWSH-UHFFFAOYSA-N 1 2 448.483 3.555 50 5 IHBALO Cc1cc[nH+]c(N2CCN(c3c4ccccc4n(-c4ccccc4)c(=O)c3[N+](=O)[O-])CC2)c1 ZINC000008837217 132295752 /nfs/dbraw/zinc/29/57/52/132295752.db2.gz WPHPBYMLGHULPB-UHFFFAOYSA-N 1 2 441.491 3.929 50 5 IHBALO O=c1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2scc(-c3ccccc3)n21 ZINC000009561989 132321705 /nfs/dbraw/zinc/32/17/05/132321705.db2.gz FPNXGJPLMLLNIO-UHFFFAOYSA-N 1 2 447.520 3.653 50 5 IHBALO CCc1cccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000022997364 556839561 /nfs/dbraw/zinc/83/95/61/556839561.db2.gz AJWHBNZRJCEAMG-UHFFFAOYSA-N 1 2 444.513 3.729 50 5 IHBALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N(C)C)[nH+]c(C)n3)cc2)cc1[N+](=O)[O-] ZINC000015671327 568802792 /nfs/dbraw/zinc/80/27/92/568802792.db2.gz YOJMMSBZYAWVTH-UHFFFAOYSA-N 1 2 442.501 3.612 50 5 IHBALO CC[C@@H](C)c1nc(N2CCN(C(=O)N(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317131 569393156 /nfs/dbraw/zinc/39/31/56/569393156.db2.gz DAOHZGNYHXKRJE-MRXNPFEDSA-N 1 2 440.548 3.601 50 5 IHBALO C[C@H]1CCC[N@H+](Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393756 569404293 /nfs/dbraw/zinc/40/42/93/569404293.db2.gz SGYDCJDFKYREQH-IBGZPJMESA-N 1 2 442.563 3.723 50 5 IHBALO C[C@H]1CCC[N@@H+](Cc2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)C1 ZINC000055393756 569404295 /nfs/dbraw/zinc/40/42/95/569404295.db2.gz SGYDCJDFKYREQH-IBGZPJMESA-N 1 2 442.563 3.723 50 5 IHBALO Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000032043288 569459024 /nfs/dbraw/zinc/45/90/24/569459024.db2.gz AUOXJNODWVHHKH-UHFFFAOYSA-N 1 2 430.468 3.855 50 5 IHBALO