smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2 ZINC000028825408 717116385 /nfs/dbraw/zinc/11/63/85/717116385.db2.gz AIECXAGTKDCJRA-WCRBZPEASA-N 1 0 444.393 5.362 1 5 IKBFRO CC[N+](C)(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 ZINC000033857850 717122419 /nfs/dbraw/zinc/12/24/19/717122419.db2.gz BIQVZNLCZTYMPP-PXBBAZSNSA-N 1 0 432.713 5.818 1 5 IKBFRO C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2 ZINC000101644935 717145139 /nfs/dbraw/zinc/14/51/39/717145139.db2.gz PJSJQZZEIMTJHQ-UXXLAEJSSA-N 1 0 438.635 6.274 1 5 IKBFRO Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1 ZINC000103279975 717146621 /nfs/dbraw/zinc/14/66/21/717146621.db2.gz RBDXMLYCZKSKHX-OKBRVIPFSA-N 1 0 440.673 5.978 1 5 IKBFRO Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1 ZINC000103288760 717146634 /nfs/dbraw/zinc/14/66/34/717146634.db2.gz PAEJPLSEKUTQNC-XCCMJPSHSA-N 1 0 449.659 5.702 1 5 IKBFRO C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169684279 717156802 /nfs/dbraw/zinc/15/68/02/717156802.db2.gz KWEWGNPMETZMTR-SQPFWOCISA-N 1 0 448.756 5.880 1 5 IKBFRO C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169684280 717156810 /nfs/dbraw/zinc/15/68/10/717156810.db2.gz KWEWGNPMETZMTR-QHCWSYHRSA-N 1 0 448.756 5.880 1 5 IKBFRO C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261129693 717178891 /nfs/dbraw/zinc/17/88/91/717178891.db2.gz KWEWGNPMETZMTR-ZZRHQULHSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO Cc1cc(OCCC[N+](C)(C)Cc2ccc(Br)cc2)c(C(C)C)cc1Cl ZINC000003609272 562936762 /nfs/dbraw/zinc/93/67/62/562936762.db2.gz VSXZKSNSPQZSDB-UHFFFAOYSA-N 1 0 439.845 6.580 1 5 in-man IKBFRO O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000005544525 562944138 /nfs/dbraw/zinc/94/41/38/562944138.db2.gz JEPXPZWLLINUPA-PGRDOPGGSA-N 1 0 438.959 5.453 1 5 IKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c(Br)c2ccccc2c2ccccc21 ZINC000005783530 562944584 /nfs/dbraw/zinc/94/45/84/562944584.db2.gz JRKCGLHVLYUBRH-JOCHJYFZSA-N 1 0 428.414 6.691 1 5 IKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013862628 563013098 /nfs/dbraw/zinc/01/30/98/563013098.db2.gz BZCILPSWGDUJQI-UHFFFAOYSA-O 1 0 433.660 5.904 1 5 IKBFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000014978598 563017257 /nfs/dbraw/zinc/01/72/57/563017257.db2.gz WUFOGTRCLDMXRM-RYTRXMBJSA-N 1 0 439.968 6.106 1 5 IKBFRO O=[N+]([O-])c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000015770220 563018002 /nfs/dbraw/zinc/01/80/02/563018002.db2.gz YNIJEDJUHHGMGU-UHFFFAOYSA-N 1 0 443.526 6.932 3 5 IKBFRO CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(N)=[NH2+])cc2)cc2cc3ccccc3cc21 ZINC000026168117 563029348 /nfs/dbraw/zinc/02/93/48/563029348.db2.gz QLMACMJQQTUPJF-UHFFFAOYSA-N 1 0 428.492 5.043 1 5 IKBFRO COc1cccc2c3nn(CC[NH+]4CCCCC4)c4cc5c(c(oc12)c43)C=CC(C)(C)O5 ZINC000026579113 563034108 /nfs/dbraw/zinc/03/41/08/563034108.db2.gz ZZYAHEXXQYIPPR-UHFFFAOYSA-N 1 0 431.536 5.614 1 5 IKBFRO CC[C@H](CO)/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027651963 563045243 /nfs/dbraw/zinc/04/52/43/563045243.db2.gz SGXVSEVPFUUXDA-KZDBMSPRSA-N 1 0 434.543 5.546 1 5 IKBFRO O=[N+]([O-])c1cccc(CN2CCC[N@H+](CCC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000028392310 563054478 /nfs/dbraw/zinc/05/44/78/563054478.db2.gz FODHMRWFYGYHFP-UHFFFAOYSA-N 1 0 429.564 5.325 1 5 IKBFRO C[NH+](C)CCOc1ccc(C2=C(c3cccc([N+](=O)[O-])c3)CCOc3ccccc32)cc1 ZINC000028458931 563054931 /nfs/dbraw/zinc/05/49/31/563054931.db2.gz NBQKFCWOVMESDX-UHFFFAOYSA-N 1 0 430.504 5.277 1 5 IKBFRO CC[NH+](CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1 ZINC000028525627 563056793 /nfs/dbraw/zinc/05/67/93/563056793.db2.gz XJCXCLORQVQMPF-UHFFFAOYSA-N 1 0 444.600 6.484 1 5 IKBFRO [NH3+]CCCc1cc2c(-c3ccccc3Cl)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 ZINC000028956045 563070260 /nfs/dbraw/zinc/07/02/60/563070260.db2.gz ZOLFLTIRMGPHQN-UHFFFAOYSA-N 1 0 428.923 5.283 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1ccsc1 ZINC000029414566 563080025 /nfs/dbraw/zinc/08/00/25/563080025.db2.gz ZCBBUROLDROJNR-ZDUSSCGKSA-N 1 0 433.917 5.142 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1cccc(F)c1 ZINC000029413999 563080044 /nfs/dbraw/zinc/08/00/44/563080044.db2.gz IMXZTEMZPQPPBP-HNNXBMFYSA-N 1 0 445.878 5.219 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1Cl ZINC000040776247 563106732 /nfs/dbraw/zinc/10/67/32/563106732.db2.gz NLHDZLKWYSTXCO-UHFFFAOYSA-N 1 0 444.451 7.263 1 5 IKBFRO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCC[NH+]1CCCCC1 ZINC000045387561 563133908 /nfs/dbraw/zinc/13/39/08/563133908.db2.gz NEYVHZWVYRAEFU-UHFFFAOYSA-N 1 0 436.556 5.570 1 5 IKBFRO O=C(CCC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)c1cc2ccn3c2c(c1)CCC3=O ZINC000066102710 563158557 /nfs/dbraw/zinc/15/85/57/563158557.db2.gz OFJBQIDHQDBFPW-UHFFFAOYSA-N 1 0 445.519 5.011 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2 ZINC000101152005 717144600 /nfs/dbraw/zinc/14/46/00/717144600.db2.gz AIECXAGTKDCJRA-WKCHPHFGSA-N 1 0 444.393 5.362 1 5 IKBFRO O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1 ZINC000103278228 717146475 /nfs/dbraw/zinc/14/64/75/717146475.db2.gz RTDHONVBKUIQIL-NRFUFCHMSA-N 1 0 447.599 5.707 1 5 IKBFRO Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1 ZINC000103288757 717146610 /nfs/dbraw/zinc/14/66/10/717146610.db2.gz QUAIUSNOIOELSW-XCCMJPSHSA-N 1 0 449.659 5.702 1 5 IKBFRO C[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 ZINC000169304348 717155005 /nfs/dbraw/zinc/15/50/05/717155005.db2.gz RUDCMJYQLVJEHT-JJFYIABZSA-O 1 0 445.627 5.930 1 5 IKBFRO Cc1cc(OCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl ZINC000169318427 717155535 /nfs/dbraw/zinc/15/55/35/717155535.db2.gz POGOQXZDUYRJQG-UHFFFAOYSA-N 1 0 437.988 6.489 1 5 IKBFRO C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169684278 717156720 /nfs/dbraw/zinc/15/67/20/717156720.db2.gz KWEWGNPMETZMTR-YLEPQZMVSA-N 1 0 448.756 5.880 1 5 IKBFRO C[N@@+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2 ZINC000254135444 717170240 /nfs/dbraw/zinc/17/02/40/717170240.db2.gz PJSJQZZEIMTJHQ-HUHQPYDCSA-N 1 0 438.635 6.274 1 5 IKBFRO O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)c1 ZINC000005850172 132275609 /nfs/dbraw/zinc/27/56/09/132275609.db2.gz XUKPPXSBKVNORS-UHFFFAOYSA-N 1 0 437.277 5.293 1 5 IKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c(Br)c2ccccc2c2ccccc21 ZINC000001559794 562923044 /nfs/dbraw/zinc/92/30/44/562923044.db2.gz JRKCGLHVLYUBRH-QFIPXVFZSA-N 1 0 428.414 6.691 1 5 IKBFRO COc1cc2cccnc2c(NCCC[C@@H](C)Nc2cc[nH+]c3cc4ccccc4cc23)c1 ZINC000002069008 562925723 /nfs/dbraw/zinc/92/57/23/562925723.db2.gz MDVIJALEQKTJLR-LJQANCHMSA-N 1 0 436.559 6.638 1 5 IKBFRO Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1C ZINC000013812794 563008989 /nfs/dbraw/zinc/00/89/89/563008989.db2.gz NAYIMUYVNCFQLF-UHFFFAOYSA-N 1 0 438.060 7.226 1 5 IKBFRO C[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 ZINC000013862632 563013077 /nfs/dbraw/zinc/01/30/77/563013077.db2.gz RUDCMJYQLVJEHT-UHFFFAOYSA-O 1 0 445.627 5.930 1 5 IKBFRO CCCCCC[NH+](CCCCCC)C[C@@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000016975560 563021282 /nfs/dbraw/zinc/02/12/82/563021282.db2.gz IBESNNWPPQNXQS-MUUNZHRXSA-N 1 0 440.071 8.142 1 5 IKBFRO CCCCCCOc1c(OC)cc(C(=O)Oc2ccc(CC[N+](C)(C)C)cc2)cc1OC ZINC000026264481 563030282 /nfs/dbraw/zinc/03/02/82/563030282.db2.gz UBARXWRIHGCZDN-UHFFFAOYSA-N 1 0 444.592 5.131 1 5 IKBFRO Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCC[NH+]4CCCC4)cc3)c21 ZINC000028525223 563056713 /nfs/dbraw/zinc/05/67/13/563056713.db2.gz KGZXOXJAAXTRSE-UHFFFAOYSA-N 1 0 442.584 6.238 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1ccsc1 ZINC000029414569 563079991 /nfs/dbraw/zinc/07/99/91/563079991.db2.gz ZCBBUROLDROJNR-CYBMUJFWSA-N 1 0 433.917 5.142 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@@H]2CCCC[NH2+]2)c1-c1ccccc1 ZINC000029462879 563080214 /nfs/dbraw/zinc/08/02/14/563080214.db2.gz DNTZLSQWYWUXLZ-HNNXBMFYSA-N 1 0 427.888 5.080 1 5 IKBFRO O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 ZINC000035836688 563090114 /nfs/dbraw/zinc/09/01/14/563090114.db2.gz IHMRJXQCYGVPPW-ZYOFUYEDSA-N 1 0 441.595 5.682 1 5 IKBFRO CC1CCC2(CC1)Oc1c(I)cc(C(C)(C)C)cc1C[N+]2(C)C ZINC000040511547 563104392 /nfs/dbraw/zinc/10/43/92/563104392.db2.gz ZJQORTOBFUCDKW-UHFFFAOYSA-N 1 0 428.378 5.464 1 5 IKBFRO COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)-c1ccc(OC)c(C)c1CC2 ZINC000040723821 563106111 /nfs/dbraw/zinc/10/61/11/563106111.db2.gz UKFGEENEGOEOGP-UHFFFAOYSA-N 1 0 434.625 6.104 1 5 IKBFRO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@H+]([C@H]1C=CCCC1)C3 ZINC000095578165 563186625 /nfs/dbraw/zinc/18/66/25/563186625.db2.gz LDHPSQHMFPPXRA-KRWDZBQOSA-N 1 0 433.548 5.494 1 5 IKBFRO CCCC[N@@H+]1CCc2c3cc(OC)c(OC)c(OC)c3c3cc(OC)c(OC)cc3c2C1 ZINC000095579347 563186991 /nfs/dbraw/zinc/18/69/91/563186991.db2.gz ZTFBMBZRHGOXIF-UHFFFAOYSA-N 1 0 439.552 5.194 1 5 IKBFRO CC1(C)CC(=CCc2ccc3ccc4cccc5ccc2c3c45)[N+](=O)[C@H]1OCCOCCO ZINC000095581377 563187563 /nfs/dbraw/zinc/18/75/63/563187563.db2.gz LJDZSAFFMBDETK-GMTSLGDESA-N 1 0 443.543 5.330 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2 ZINC000101151819 717144664 /nfs/dbraw/zinc/14/46/64/717144664.db2.gz AWOHFPFOFIIQDJ-ZBYYUNFXSA-N 1 0 444.393 5.362 1 5 IKBFRO O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1 ZINC000103279983 717146559 /nfs/dbraw/zinc/14/65/59/717146559.db2.gz ZQILZUIFOHLKHJ-JOMKWTIYSA-N 1 0 436.616 5.445 1 5 IKBFRO COc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1 ZINC000103279969 717146585 /nfs/dbraw/zinc/14/65/85/717146585.db2.gz VBESUWMOLJOGJN-JOMKWTIYSA-N 1 0 436.616 5.574 1 5 IKBFRO O=C(O[C@H]1C[N+]2(Cc3ccc(F)c(F)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1 ZINC000103279966 717146619 /nfs/dbraw/zinc/14/66/19/717146619.db2.gz LDEZNTSKWRFAHD-NRFUFCHMSA-N 1 0 442.570 5.844 1 5 IKBFRO O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1 ZINC000103288751 717146672 /nfs/dbraw/zinc/14/66/72/717146672.db2.gz ARCIZOABLFAJAS-OUZZWEIQSA-N 1 0 435.632 5.393 1 5 IKBFRO C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261129689 717178979 /nfs/dbraw/zinc/17/89/79/717178979.db2.gz KWEWGNPMETZMTR-BZWLGYPPSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1 ZINC000003928971 562939444 /nfs/dbraw/zinc/93/94/44/562939444.db2.gz WRRKXJXJKFCUCR-BMMPOPSUSA-N 1 0 427.634 5.733 1 5 IKBFRO C[N@@H+]1CCCC[C@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21 ZINC000013672846 563000151 /nfs/dbraw/zinc/00/01/51/563000151.db2.gz HKTOILNOPHRIQF-SFHVURJKSA-N 1 0 427.504 5.418 1 5 IKBFRO COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000013817966 563009612 /nfs/dbraw/zinc/00/96/12/563009612.db2.gz SGMCTGDOWCTMEU-UHFFFAOYSA-N 1 0 438.613 5.938 1 5 IKBFRO Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2c3ccccc3cc3ccccc32)cc1 ZINC000015936846 563019148 /nfs/dbraw/zinc/01/91/48/563019148.db2.gz GIMJSCIGDCHQHE-UHFFFAOYSA-N 1 0 448.546 7.276 3 5 IKBFRO CN(C)c1ccc([C@@H]2C[NH2+][C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1 ZINC000023486446 563027180 /nfs/dbraw/zinc/02/71/80/563027180.db2.gz XCXYIJRRTFPCEG-CYFREDJKSA-N 1 0 446.938 5.620 3 5 IKBFRO CCCCCCOc1c(OC)cc(C(=O)Oc2ccccc2CC[N+](C)(C)C)cc1OC ZINC000026263888 563030271 /nfs/dbraw/zinc/03/02/71/563030271.db2.gz SFSHGOHDCDQGQX-UHFFFAOYSA-N 1 0 444.592 5.131 1 5 IKBFRO CC[NH+](CC)CCn1nc2c3c1cc1c(c3n(C)c3ccc(OC)cc23)C=CC(C)(C)O1 ZINC000026577579 563033913 /nfs/dbraw/zinc/03/39/13/563033913.db2.gz PNBNAGULGNTEIF-UHFFFAOYSA-N 1 0 432.568 5.216 1 5 IKBFRO COc1ccc2c(ccn2CCCCCCCCOC(=O)c2ccc([N+](C)(C)C)cc2)c1 ZINC000027084994 563039267 /nfs/dbraw/zinc/03/92/67/563039267.db2.gz GPFGRVVGNDKOMF-UHFFFAOYSA-N 1 0 437.604 6.044 1 5 IKBFRO C[C@@H](C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1)N(C)C ZINC000027647277 563045052 /nfs/dbraw/zinc/04/50/52/563045052.db2.gz VLCUZDNZUQSBTA-ODXZCNLHSA-N 1 0 447.586 5.725 1 5 IKBFRO CCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000038218492 563097054 /nfs/dbraw/zinc/09/70/54/563097054.db2.gz ZCJVRXDPCAAPEZ-UHFFFAOYSA-N 1 0 432.987 5.741 1 5 IKBFRO CC(=O)n1c2ccccc2c2cc[n+](Cc3ccccc3)c(/C=C/c3ccc([N+](=O)[O-])cc3)c21 ZINC000040422056 563102313 /nfs/dbraw/zinc/10/23/13/563102313.db2.gz ISWATSBGWYIQBZ-DTQAZKPQSA-N 1 0 448.502 5.869 1 5 IKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4C4=CCCCC4)c3[n+](C)cc2c1OC ZINC000068244661 563161370 /nfs/dbraw/zinc/16/13/70/563161370.db2.gz OOYQXIQSXFBSTI-UHFFFAOYSA-N 1 0 444.551 5.963 1 5 IKBFRO O=C(NCC[NH+]1CCCC1)c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12 ZINC000073129507 563168625 /nfs/dbraw/zinc/16/86/25/563168625.db2.gz PUMRIELWNNXSIV-UHFFFAOYSA-N 1 0 436.353 5.062 1 5 IKBFRO COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC ZINC000095564761 563183185 /nfs/dbraw/zinc/18/31/85/563183185.db2.gz CXUVCRHREPJULB-UHFFFAOYSA-N 1 0 426.492 5.433 1 5 IKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3cccc(Br)c3)cc1)=CC2 ZINC000095564869 563183186 /nfs/dbraw/zinc/18/31/86/563183186.db2.gz GXFDSOBSDFMOEI-UPVQGACJSA-N 1 0 425.434 6.685 1 5 IKBFRO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OCC[NH+]1CCCCC1 ZINC000095582765 563188092 /nfs/dbraw/zinc/18/80/92/563188092.db2.gz IUNWCZLBDXDGDO-UHFFFAOYSA-N 1 0 438.311 5.019 1 5 IKBFRO CC1(C)CC(=CCc2ccc3ccc4cccc5ccc2c3c45)[N+](=O)[C@H]1OCc1ccco1 ZINC000095583878 563188447 /nfs/dbraw/zinc/18/84/47/563188447.db2.gz RCUOFEGDQINRNM-SKZDWMOJSA-N 1 0 435.523 7.114 1 5 IKBFRO COc1ccc2c3ccc4c5c(cc6c4c3[n+](cc2c1OCc1ccccc1)CC6)OCO5 ZINC000096937406 563199565 /nfs/dbraw/zinc/19/95/65/563199565.db2.gz CMJNOIDGJULNTI-UHFFFAOYSA-N 1 0 436.487 5.306 1 5 IKBFRO C[C@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914031 717150339 /nfs/dbraw/zinc/15/03/39/717150339.db2.gz KWEWGNPMETZMTR-JYDWNUQHSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO C[C@@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914028 717150346 /nfs/dbraw/zinc/15/03/46/717150346.db2.gz KWEWGNPMETZMTR-QUOFONADSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO C[N@+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2 ZINC000254135440 717170217 /nfs/dbraw/zinc/17/02/17/717170217.db2.gz PJSJQZZEIMTJHQ-DOVNJDLHSA-N 1 0 438.635 6.274 1 5 IKBFRO C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261129690 717178986 /nfs/dbraw/zinc/17/89/86/717178986.db2.gz KWEWGNPMETZMTR-GUCBLCMRSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000005544528 562944100 /nfs/dbraw/zinc/94/41/00/562944100.db2.gz JEPXPZWLLINUPA-AVRDEDQJSA-N 1 0 438.959 5.453 1 5 IKBFRO O=[N+]([O-])c1ccc(C[NH+]2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013494218 562990998 /nfs/dbraw/zinc/99/09/98/562990998.db2.gz SOXZXITXFAWHRC-UHFFFAOYSA-N 1 0 430.548 6.003 1 5 IKBFRO C[N@@H+]1CCCC[C@@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21 ZINC000013672844 563000146 /nfs/dbraw/zinc/00/01/46/563000146.db2.gz HKTOILNOPHRIQF-GOSISDBHSA-N 1 0 427.504 5.418 1 5 IKBFRO O=C(OCCC[NH+]1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000013737408 563002550 /nfs/dbraw/zinc/00/25/50/563002550.db2.gz NCKFGGVWMSQJLV-UHFFFAOYSA-N 1 0 436.552 5.220 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)cc1 ZINC000013812775 563008987 /nfs/dbraw/zinc/00/89/87/563008987.db2.gz YFVOLUIACKGBQW-UHFFFAOYSA-N 1 0 444.451 7.263 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1 ZINC000013812780 563009033 /nfs/dbraw/zinc/00/90/33/563009033.db2.gz DMRFUCYLTMVYCS-UHFFFAOYSA-N 1 0 444.451 7.263 1 5 IKBFRO COc1cc2cc(C(=O)CCC3CC[N+](C)(C[C@H]4CCCCO4)CC3)sc2cc1OC ZINC000013818053 563009638 /nfs/dbraw/zinc/00/96/38/563009638.db2.gz TWZAUOZTEOEZPS-RXJRQCNISA-N 1 0 446.633 5.307 1 5 IKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000013862629 563013084 /nfs/dbraw/zinc/01/30/84/563013084.db2.gz FAZBIMFLHFSGHN-UHFFFAOYSA-O 1 0 449.659 5.008 1 5 IKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 ZINC000013862622 563013088 /nfs/dbraw/zinc/01/30/88/563013088.db2.gz XRGRFIJPNWJGGI-UHFFFAOYSA-O 1 0 447.643 6.010 1 5 IKBFRO O=C(NC1CC[NH+](CC2CCCCCCC2)CC1)c1c2ccccc2cc2ccccc21 ZINC000013862616 563013107 /nfs/dbraw/zinc/01/31/07/563013107.db2.gz XHKMDGZLJMNNHK-UHFFFAOYSA-N 1 0 428.620 6.548 1 5 IKBFRO Cc1cc(C)cc(-c2[nH]c3ccccc3c2CC[NH2+]CCCCc2ccc([N+](=O)[O-])cc2)c1 ZINC000026016111 563028623 /nfs/dbraw/zinc/02/86/23/563028623.db2.gz RFYHPXJQXISTIB-UHFFFAOYSA-N 1 0 441.575 6.515 1 5 IKBFRO C[N+](C)(C)c1cccc(C(=O)OCCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)c1 ZINC000027079141 563039107 /nfs/dbraw/zinc/03/91/07/563039107.db2.gz PNGUEEAKNXBCJK-UHFFFAOYSA-N 1 0 438.548 5.554 1 5 IKBFRO CC(C)CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027642354 563045095 /nfs/dbraw/zinc/04/50/95/563045095.db2.gz FPWSAMDVJSWPEH-QCWLDUFUSA-N 1 0 432.571 6.821 1 5 IKBFRO C[C@H]([C@@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028345059 563053064 /nfs/dbraw/zinc/05/30/64/563053064.db2.gz ATRBKKFCGWCOAE-CJAUYULYSA-N 1 0 430.508 5.063 1 5 IKBFRO O=[N+]([O-])c1ccccc1CN1CCC[N@H+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028368215 563053696 /nfs/dbraw/zinc/05/36/96/563053696.db2.gz LOXPNTICDIDTBU-UHFFFAOYSA-N 1 0 429.564 5.325 1 5 IKBFRO Cc1ccccc1C[N@H+](C)CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O ZINC000028640681 563060194 /nfs/dbraw/zinc/06/01/94/563060194.db2.gz RKGSMPSZTMTTKP-UHFFFAOYSA-N 1 0 443.587 6.716 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1ccccc1 ZINC000029462882 563080197 /nfs/dbraw/zinc/08/01/97/563080197.db2.gz DNTZLSQWYWUXLZ-OAHLLOKOSA-N 1 0 427.888 5.080 1 5 IKBFRO Cc1ccc(-c2cccc(C(=O)Nc3ccc(C[N+](C)(C)C4CCOCC4)cc3)c2)cc1 ZINC000034804425 563087887 /nfs/dbraw/zinc/08/78/87/563087887.db2.gz QAVUKFVGRXXCOE-UHFFFAOYSA-O 1 0 429.584 5.670 1 5 IKBFRO COc1cc2cc(-c3ccc(C[N+](C)(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC ZINC000036287021 563092537 /nfs/dbraw/zinc/09/25/37/563092537.db2.gz OZPRPMGGGNQZCR-UHFFFAOYSA-N 1 0 430.524 5.254 1 5 IKBFRO O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)[N@@H+](CC2CCC2)CC4)cc1 ZINC000040425435 563103065 /nfs/dbraw/zinc/10/30/65/563103065.db2.gz CYIZZYZUVWCYBV-KWXIBIRDSA-N 1 0 448.563 5.361 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(F)cc1 ZINC000040592773 563105552 /nfs/dbraw/zinc/10/55/52/563105552.db2.gz BWSURAQNJVQCFO-UHFFFAOYSA-N 1 0 427.996 6.749 1 5 IKBFRO CN1C(=O)c2c3c4ccc(OCc5ccccc5)cc4[nH]c3c3[nH]c4cc[nH+]cc4c3c2C1=O ZINC000040972273 563114854 /nfs/dbraw/zinc/11/48/54/563114854.db2.gz JEQHAOHLWJJWCN-UHFFFAOYSA-N 1 0 446.466 5.155 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3F)(CC1)CC2 ZINC000045505764 563134806 /nfs/dbraw/zinc/13/48/06/563134806.db2.gz JDDFKENHOPMMMY-UHFFFAOYSA-N 1 0 446.586 5.279 1 5 IKBFRO Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000045506069 563134829 /nfs/dbraw/zinc/13/48/29/563134829.db2.gz VAPZLALZVFFBOU-UHFFFAOYSA-N 1 0 442.623 5.448 1 5 IKBFRO C[NH+]1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc43)cc2)CC1 ZINC000058538431 563144129 /nfs/dbraw/zinc/14/41/29/563144129.db2.gz XRUMFCRCPBCILD-UHFFFAOYSA-N 1 0 439.519 5.305 1 5 IKBFRO O=C(CCC1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1)c1cc2ccn3c2c(c1)CCC3=O ZINC000066101233 563158267 /nfs/dbraw/zinc/15/82/67/563158267.db2.gz CGVNEHLIQQXEPD-UHFFFAOYSA-N 1 0 445.519 5.011 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccccc1 ZINC000084689832 563176219 /nfs/dbraw/zinc/17/62/19/563176219.db2.gz REUTYIHUYWUKIM-UHFFFAOYSA-N 1 0 443.558 6.975 1 5 IKBFRO COc1ccc2c(c[n+](C)c3c4cc(OC)c(OC)cc4c(-c4ccccc4)cc23)c1OC ZINC000095561509 563182387 /nfs/dbraw/zinc/18/23/87/563182387.db2.gz AGKKTQDUVYOZQI-UHFFFAOYSA-N 1 0 440.519 5.672 1 5 IKBFRO CC[N+](C)(CC)CCn1c(=O)c2ccc3c4cccc5cccc(c6ccc(c1=O)c2c36)c54 ZINC000095564608 563183178 /nfs/dbraw/zinc/18/31/78/563183178.db2.gz QCMQXLOYJDNASI-UHFFFAOYSA-N 1 0 435.547 5.337 1 5 IKBFRO Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=[NH+]\C(C)C ZINC000095572331 563184799 /nfs/dbraw/zinc/18/47/99/563184799.db2.gz WYEHPOJDGFEZEJ-BGABXYSRSA-N 1 0 437.522 6.026 1 5 IKBFRO CC(C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1cccnc1 ZINC000095575199 563185611 /nfs/dbraw/zinc/18/56/11/563185611.db2.gz WLDVWVHWOIFXAV-BYNJWEBRSA-N 1 0 439.950 6.231 1 5 IKBFRO CC(=O)NCCO[C@@H]1[N+](=O)C(=CCc2ccc3ccc4cccc5ccc2c3c45)CC1(C)C ZINC000095581644 563187674 /nfs/dbraw/zinc/18/76/74/563187674.db2.gz HFHJOKAKCWOWJX-OTQLOIIPSA-N 1 0 440.543 5.457 1 5 IKBFRO C[N+](C)(C)Cc1cccc(-c2ccc3c(cccc3-c3cccc(-c4ccccc4)c3)c2)c1 ZINC000095598652 563192260 /nfs/dbraw/zinc/19/22/60/563192260.db2.gz FKZSYPJDZWGYCC-UHFFFAOYSA-N 1 0 428.599 8.047 1 5 IKBFRO O=[N+]([O-])c1ccc(CN2CCC[N@H+](CCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000096305495 563197410 /nfs/dbraw/zinc/19/74/10/563197410.db2.gz VHFIEAAZWKLLSS-UHFFFAOYSA-N 1 0 429.564 5.325 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2 ZINC000028825405 717116394 /nfs/dbraw/zinc/11/63/94/717116394.db2.gz AWOHFPFOFIIQDJ-CBQGHPETSA-N 1 0 444.393 5.362 1 5 IKBFRO Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 ZINC000205648047 717160176 /nfs/dbraw/zinc/16/01/76/717160176.db2.gz FKMRWRIPRXOUKQ-UHFFFAOYSA-O 1 0 448.562 5.349 1 5 IKBFRO C[C@@H](CCC[C@@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000100056916 717142309 /nfs/dbraw/zinc/14/23/09/717142309.db2.gz KWEWGNPMETZMTR-GIUQPCRISA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO Cc1c2cc(O)ccc2n(Cc2ccc(OCC[N+](C)(C)C)cc2)c1-c1ccc(O)cc1 ZINC000136296875 717150680 /nfs/dbraw/zinc/15/06/80/717150680.db2.gz VBWDKTVWVPZAOM-UHFFFAOYSA-O 1 0 431.556 5.161 1 5 IKBFRO CC[NH+](CC)CCNc1ccccc1-c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001854166 562924922 /nfs/dbraw/zinc/92/49/22/562924922.db2.gz DJJUPDBEIJRGDO-UHFFFAOYSA-N 1 0 446.551 5.197 1 5 IKBFRO NC(=[NH2+])Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 ZINC000003960084 562940136 /nfs/dbraw/zinc/94/01/36/562940136.db2.gz UCOYIUOEXIYJFD-UHFFFAOYSA-N 1 0 445.448 6.170 1 5 IKBFRO Cc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(C[N+]4(C)CCCCC4)cc3)c2)cc1 ZINC000006522793 562947028 /nfs/dbraw/zinc/94/70/28/562947028.db2.gz FQEOINRBSWIECI-QGOAFFKASA-O 1 0 425.596 6.444 1 5 IKBFRO CC[N+](CC)(CC)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1 ZINC000013808537 563008694 /nfs/dbraw/zinc/00/86/94/563008694.db2.gz OUTICDRQYWWTGY-UHFFFAOYSA-O 1 0 439.623 6.698 1 5 IKBFRO C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCOCC1 ZINC000013808535 563008707 /nfs/dbraw/zinc/00/87/07/563008707.db2.gz BFQCGODPILXRAA-UHFFFAOYSA-O 1 0 439.579 5.299 1 5 IKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1 ZINC000013812790 563008985 /nfs/dbraw/zinc/00/89/85/563008985.db2.gz HZEMGIIPIAHLJA-UHFFFAOYSA-N 1 0 446.039 7.753 1 5 IKBFRO COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC ZINC000013817982 563009650 /nfs/dbraw/zinc/00/96/50/563009650.db2.gz USMKQGWAOUAYSP-UHFFFAOYSA-N 1 0 435.588 5.215 1 5 IKBFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000014978595 563017283 /nfs/dbraw/zinc/01/72/83/563017283.db2.gz YTNASRCFNXLDGR-HIUFNZKISA-N 1 0 439.968 6.106 1 5 IKBFRO CN(C)c1ccc([C@H]2C[NH2+][C@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1 ZINC000023486459 563027169 /nfs/dbraw/zinc/02/71/69/563027169.db2.gz XCXYIJRRTFPCEG-NTKDMRAZSA-N 1 0 446.938 5.620 3 5 IKBFRO CN(C)c1ccc([C@@H]2C[NH2+][C@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1 ZINC000023486454 563027190 /nfs/dbraw/zinc/02/71/90/563027190.db2.gz XCXYIJRRTFPCEG-YADARESESA-N 1 0 446.938 5.620 3 5 IKBFRO CN(C)c1ccc([C@H]2C[NH2+][C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1 ZINC000023486450 563027216 /nfs/dbraw/zinc/02/72/16/563027216.db2.gz XCXYIJRRTFPCEG-DVECYGJZSA-N 1 0 446.938 5.620 3 5 IKBFRO COc1ccc2c(c1)c1nn(CC[NH+]3CCCCC3)c3cc4c(c(c31)n2C)C=CC(C)(C)O4 ZINC000026577355 563033835 /nfs/dbraw/zinc/03/38/35/563033835.db2.gz JFYLBOOVIYTFFJ-UHFFFAOYSA-N 1 0 444.579 5.360 1 5 IKBFRO C[N+](C)(C)c1ccc(C(=O)OCCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026997071 563038899 /nfs/dbraw/zinc/03/88/99/563038899.db2.gz ZQJIDQYVRUYHHH-UHFFFAOYSA-N 1 0 438.548 5.554 1 5 IKBFRO O=[N+]([O-])c1cccc(CO[C@H]2C3CC[NH+](CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027527113 563043348 /nfs/dbraw/zinc/04/33/48/563043348.db2.gz JRNWVEJTBSFZTD-SVBPBHIXSA-N 1 0 428.532 5.406 1 5 IKBFRO C[C@H](C/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1)N(C)C ZINC000027647283 563045149 /nfs/dbraw/zinc/04/51/49/563045149.db2.gz VLCUZDNZUQSBTA-UCQDIZFZSA-N 1 0 447.586 5.725 1 5 IKBFRO CC[C@@H](CO)/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027651959 563045254 /nfs/dbraw/zinc/04/52/54/563045254.db2.gz SGXVSEVPFUUXDA-BKOZVENOSA-N 1 0 434.543 5.546 1 5 IKBFRO C[NH+](C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(Br)cc3)nc12 ZINC000027865679 563047519 /nfs/dbraw/zinc/04/75/19/563047519.db2.gz CGCREQQXGSXWNX-UHFFFAOYSA-N 1 0 448.364 5.109 1 5 IKBFRO C[C@@H]([C@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028345065 563053047 /nfs/dbraw/zinc/05/30/47/563053047.db2.gz ATRBKKFCGWCOAE-AVRWGWEMSA-N 1 0 430.508 5.063 1 5 IKBFRO C[NH+](C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1 ZINC000028524794 563056584 /nfs/dbraw/zinc/05/65/84/563056584.db2.gz FQMDYRGPORXIJD-UHFFFAOYSA-N 1 0 432.545 5.409 1 5 IKBFRO [NH3+]CCCc1cc2c(-c3cccc(Cl)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 ZINC000028956058 563070271 /nfs/dbraw/zinc/07/02/71/563070271.db2.gz IFQHGVLHYCCRIR-UHFFFAOYSA-N 1 0 428.923 5.283 1 5 IKBFRO CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2cc([N+](=O)[O-])ccc21 ZINC000029205884 563076397 /nfs/dbraw/zinc/07/63/97/563076397.db2.gz YCENMPPLPWCDHZ-UHFFFAOYSA-N 1 0 449.342 5.342 1 5 IKBFRO Cc1cccc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCC[NH2+]2)c1 ZINC000029417558 563080087 /nfs/dbraw/zinc/08/00/87/563080087.db2.gz BSNKXMNDTWQYRN-MRXNPFEDSA-N 1 0 441.915 5.388 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(F)cc3)(CC1)CC2 ZINC000034608730 563086433 /nfs/dbraw/zinc/08/64/33/563086433.db2.gz MPDJEBOSNHGLFD-UHFFFAOYSA-N 1 0 446.586 5.279 1 5 IKBFRO [NH3+]CCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc21 ZINC000040877244 563109488 /nfs/dbraw/zinc/10/94/88/563109488.db2.gz USEYHLQNPJUBPK-SDNWHVSQSA-N 1 0 430.983 6.538 1 5 IKBFRO CCOC(=O)c1ccc(-c2c3ccc(N(C)C)cc3sc3cc(=[N+](C)C)ccc2-3)s1 ZINC000040951102 563114025 /nfs/dbraw/zinc/11/40/25/563114025.db2.gz XJHSKBCXYJKENX-UHFFFAOYSA-N 1 0 437.610 5.009 1 5 IKBFRO COc1ccc(NC(=O)c2ccc3cc4ccccc4cc3c2)cc1N1CC[NH+](C)CC1 ZINC000045190271 563123484 /nfs/dbraw/zinc/12/34/84/563123484.db2.gz IPEOMYGLPRJKIY-UHFFFAOYSA-N 1 0 425.532 5.006 1 5 IKBFRO COc1ccc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1CCC[NH+](C)C ZINC000045228315 563125733 /nfs/dbraw/zinc/12/57/33/563125733.db2.gz HGLOUSFZRJBJJA-UHFFFAOYSA-N 1 0 433.508 5.017 1 5 IKBFRO Cc1cc(OCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl ZINC000059718506 563146702 /nfs/dbraw/zinc/14/67/02/563146702.db2.gz QIOYBGORLVTZMV-UHFFFAOYSA-N 1 0 429.806 6.173 1 5 IKBFRO COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC ZINC000095577862 563186449 /nfs/dbraw/zinc/18/64/49/563186449.db2.gz CKKXZSLUGHPLGQ-UHFFFAOYSA-N 1 0 440.519 5.742 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2 ZINC000028825407 717116173 /nfs/dbraw/zinc/11/61/73/717116173.db2.gz BPJPUWVKKKMZBI-CBQGHPETSA-N 1 0 444.393 5.362 1 5 IKBFRO CC[N+](C)(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1 ZINC000034778411 717124495 /nfs/dbraw/zinc/12/44/95/717124495.db2.gz BIQVZNLCZTYMPP-QWDJEJJDSA-N 1 0 432.713 5.818 1 5 IKBFRO CC[N+](C)(CC)CCO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1 ZINC000034778409 717124776 /nfs/dbraw/zinc/12/47/76/717124776.db2.gz BIQVZNLCZTYMPP-FVEYCNCKSA-N 1 0 432.713 5.818 1 5 IKBFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000096914250 717141378 /nfs/dbraw/zinc/14/13/78/717141378.db2.gz YVJXCQFJFFUDHW-QYHGRWQDSA-N 1 0 430.785 8.183 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2 ZINC000101152045 717144641 /nfs/dbraw/zinc/14/46/41/717144641.db2.gz BPJPUWVKKKMZBI-ZBYYUNFXSA-N 1 0 444.393 5.362 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(Cc1ccccc1Br)c1ccccc1)C2 ZINC000101151999 717144646 /nfs/dbraw/zinc/14/46/46/717144646.db2.gz AIECXAGTKDCJRA-AERCQKQUSA-N 1 0 444.393 5.362 1 5 IKBFRO C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914033 717149996 /nfs/dbraw/zinc/14/99/96/717149996.db2.gz KWEWGNPMETZMTR-GJAZBXDESA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO C[N+](C)(CCCCCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1 ZINC000169318426 717155348 /nfs/dbraw/zinc/15/53/48/717155348.db2.gz XKQQUGKAIMAFFN-UHFFFAOYSA-N 1 0 436.197 6.175 1 5 IKBFRO C[C@H]1C[C@]23C[C@@]1(Cl)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OCC[N+](C)(C)C)[C@H]1CC3 ZINC000169329610 717155625 /nfs/dbraw/zinc/15/56/25/717155625.db2.gz WNTNKYJCNVHMOM-YORVOTMQSA-N 1 0 425.077 5.646 1 5 IKBFRO C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000169684281 717156767 /nfs/dbraw/zinc/15/67/67/717156767.db2.gz KWEWGNPMETZMTR-HRJGVYIJSA-N 1 0 448.756 5.880 1 5 IKBFRO O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C[N+](c3ccc(Br)cc3)=N2)cc1 ZINC000005850174 132275529 /nfs/dbraw/zinc/27/55/29/132275529.db2.gz YFJXAJWBPHBABX-UHFFFAOYSA-N 1 0 437.277 5.293 1 5 IKBFRO COc1ccccc1CN[C@H]1C2CC[N+](C)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000000605588 562918812 /nfs/dbraw/zinc/91/88/12/562918812.db2.gz QBVKHKPSAMYONA-JNSHEXFGSA-N 1 0 427.612 5.224 1 5 IKBFRO COc1cc2cccnc2c(NCCC[C@H](C)Nc2cc[nH+]c3cc4ccccc4cc23)c1 ZINC000002069007 562925717 /nfs/dbraw/zinc/92/57/17/562925717.db2.gz MDVIJALEQKTJLR-IBGZPJMESA-N 1 0 436.559 6.638 1 5 IKBFRO O=C(c1ccc([N+](=O)[O-])cc1)N(CCC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000003814240 562938493 /nfs/dbraw/zinc/93/84/93/562938493.db2.gz SLPWVPABBZSEMK-UHFFFAOYSA-N 1 0 443.547 5.544 1 5 IKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1 ZINC000013524878 562991667 /nfs/dbraw/zinc/99/16/67/562991667.db2.gz ZYQCAWQDFFTGDA-UHFFFAOYSA-N 1 0 438.548 5.093 1 5 IKBFRO C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCC1 ZINC000013808531 563008738 /nfs/dbraw/zinc/00/87/38/563008738.db2.gz IMHMCSGKTRKMAV-UHFFFAOYSA-O 1 0 437.607 6.452 1 5 IKBFRO C[N+]1(CC2CCCCCCC2)CCC(NC(=O)c2c3ccccc3cc3ccccc32)CC1 ZINC000013862627 563013108 /nfs/dbraw/zinc/01/31/08/563013108.db2.gz KJKAYCQJTLWQKJ-UHFFFAOYSA-O 1 0 443.655 6.692 1 5 IKBFRO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=[NH+]\CC(C)C)cc1 ZINC000027644376 563045063 /nfs/dbraw/zinc/04/50/63/563045063.db2.gz LOQPZXJWLXVIPS-GKPLWNPISA-N 1 0 446.598 7.047 1 5 IKBFRO C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027642895 563045064 /nfs/dbraw/zinc/04/50/64/563045064.db2.gz SZMLZUQMLNTOTC-SGWCAAJKSA-N 1 0 445.353 6.711 1 5 IKBFRO C[C@@H]([C@@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028345051 563052947 /nfs/dbraw/zinc/05/29/47/563052947.db2.gz ATRBKKFCGWCOAE-BVZFJXPGSA-N 1 0 430.508 5.063 1 5 IKBFRO C[C@H]([C@H](c1ccc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028345071 563053057 /nfs/dbraw/zinc/05/30/57/563053057.db2.gz ATRBKKFCGWCOAE-IQGLISFBSA-N 1 0 430.508 5.063 1 5 IKBFRO C[N@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641089 563060275 /nfs/dbraw/zinc/06/02/75/563060275.db2.gz JUEPMIFCYDBLJZ-UHFFFAOYSA-N 1 0 429.560 6.408 1 5 in-vivo IKBFRO C[NH+](C)CCOc1ccc([C@H](c2ccc(O)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709346 563062388 /nfs/dbraw/zinc/06/23/88/563062388.db2.gz GZXAOMWZGMWGGO-HKBQPEDESA-N 1 0 447.578 6.819 1 5 IKBFRO O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(OCC[C@H]2CCCC[NH2+]2)c1-c1cccc(F)c1 ZINC000029414002 563080016 /nfs/dbraw/zinc/08/00/16/563080016.db2.gz IMXZTEMZPQPPBP-OAHLLOKOSA-N 1 0 445.878 5.219 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2 ZINC000040423470 563102726 /nfs/dbraw/zinc/10/27/26/563102726.db2.gz WNGSJEVOSBVHKA-UHFFFAOYSA-N 1 0 426.624 5.946 1 5 IKBFRO COc1cc2c(/C=C/CC[NH+](C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040431061 563103635 /nfs/dbraw/zinc/10/36/35/563103635.db2.gz UIEFMZSBHIFDGJ-FNORWQNLSA-N 1 0 430.504 5.252 1 5 IKBFRO COc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1 ZINC000040812551 563106854 /nfs/dbraw/zinc/10/68/54/563106854.db2.gz LGUZYAVRWBHVGO-UHFFFAOYSA-N 1 0 440.032 6.618 1 5 IKBFRO COc1cc2c(CCCC[NH+](C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040955873 563114659 /nfs/dbraw/zinc/11/46/59/563114659.db2.gz HIKXOMFXYJPXSI-UHFFFAOYSA-N 1 0 432.520 5.171 1 5 IKBFRO C[N+](C)(C)c1ccc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)c3ccccc32)cc1 ZINC000042988516 563116225 /nfs/dbraw/zinc/11/62/25/563116225.db2.gz IATFCMAUFHBCHY-LJAQVGFWSA-N 1 0 433.575 6.224 1 5 IKBFRO C[N+](C)(C)c1ccc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)c3ccccc32)cc1 ZINC000042988518 563116228 /nfs/dbraw/zinc/11/62/28/563116228.db2.gz IATFCMAUFHBCHY-GDLZYMKVSA-N 1 0 433.575 6.224 1 5 IKBFRO O=C(Nc1cccc(OC2CC[NH+](Cc3ccccc3)CC2)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000045322981 563130558 /nfs/dbraw/zinc/13/05/58/563130558.db2.gz GVEBUUQVLYPMBO-UHFFFAOYSA-N 1 0 446.507 5.282 1 5 IKBFRO Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1 ZINC000045496360 563134423 /nfs/dbraw/zinc/13/44/23/563134423.db2.gz FRIZSNVDYBWKGT-UHFFFAOYSA-N 1 0 442.623 5.448 1 5 IKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c2ccccc2c(Br)c2ccccc21 ZINC000059796694 563146707 /nfs/dbraw/zinc/14/67/07/563146707.db2.gz HXOHUCQOEQQZOP-QFIPXVFZSA-N 1 0 428.414 6.691 1 5 IKBFRO O=C(CCC1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1)c1cc2ccn3c2c(c1)CCC3=O ZINC000066102041 563158480 /nfs/dbraw/zinc/15/84/80/563158480.db2.gz YUWFYYYSTMOZFJ-UHFFFAOYSA-N 1 0 445.519 5.011 1 5 IKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4-c4ccoc4)c3[n+](C)cc2c1OC ZINC000068244666 563161359 /nfs/dbraw/zinc/16/13/59/563161359.db2.gz IFBVAQAABVLSEV-UHFFFAOYSA-N 1 0 430.480 5.265 1 5 IKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4-c4cccnc4)c3[n+](C)cc2c1OC ZINC000095559973 563182050 /nfs/dbraw/zinc/18/20/50/563182050.db2.gz JYPFGDASAWYZQX-UHFFFAOYSA-N 1 0 441.507 5.067 1 5 IKBFRO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=[NH+]\C(C)C)cn1 ZINC000095573875 563185136 /nfs/dbraw/zinc/18/51/36/563185136.db2.gz REBYDBBBACNCOE-BGABXYSRSA-N 1 0 437.522 6.026 1 5 IKBFRO O=C(Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1)c1ccc(C(F)(F)F)nc1 ZINC000040767032 717127520 /nfs/dbraw/zinc/12/75/20/717127520.db2.gz JELVMLGNGARORH-UHFFFAOYSA-O 1 0 427.450 5.022 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1cccc(Br)c1)c1ccccc1)C2 ZINC000101152049 717144570 /nfs/dbraw/zinc/14/45/70/717144570.db2.gz BPJPUWVKKKMZBI-KOUNCHBCSA-N 1 0 444.393 5.362 1 5 IKBFRO C[C@H](CCC[C@H](O)C[N+](C)(C)C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261129691 717179276 /nfs/dbraw/zinc/17/92/76/717179276.db2.gz KWEWGNPMETZMTR-NDFUPEOCSA-N 1 0 448.756 5.880 1 5 in-vitro IKBFRO CCCC[NH+](CCCC)C[C@H](O)c1c2cc(Cl)ccc2c2ccc(Cl)cc2c1OC ZINC000001559796 562923015 /nfs/dbraw/zinc/92/30/15/562923015.db2.gz HBVDZCIPXFNUNC-QHCPKHFHSA-N 1 0 448.434 7.244 1 5 IKBFRO O=[N+]([O-])c1cccc(CO[C@@H]2C3CC[NH+](CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000003780986 562937825 /nfs/dbraw/zinc/93/78/25/562937825.db2.gz JRNWVEJTBSFZTD-KAYWLYCHSA-N 1 0 428.532 5.406 1 5 IKBFRO CCCCCC[NH+](CCCCCC)C[C@H](O)c1cccc2c3ccccc3c(Cl)cc21 ZINC000005106016 562943846 /nfs/dbraw/zinc/94/38/46/562943846.db2.gz IBESNNWPPQNXQS-NDEPHWFRSA-N 1 0 440.071 8.142 1 5 IKBFRO O=[N+]([O-])c1cccc(-c2cc3sc4ccccc4[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1 ZINC000008439602 562949380 /nfs/dbraw/zinc/94/93/80/562949380.db2.gz AXIOJURXUZUQAQ-UHFFFAOYSA-N 1 0 428.449 5.790 3 5 IKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1 ZINC000013524940 562991642 /nfs/dbraw/zinc/99/16/42/562991642.db2.gz MUXNPPICAAIRCH-UHFFFAOYSA-N 1 0 435.632 6.355 1 5 IKBFRO CCCCCCOc1c(OC)cc(C(=O)OCc2ccccc2C[N+](C)(C)C)cc1OC ZINC000013741644 563003317 /nfs/dbraw/zinc/00/33/17/563003317.db2.gz HALJSYYMOKJTRR-UHFFFAOYSA-N 1 0 444.592 5.226 1 5 IKBFRO COc1ccc2c(ccn2CCCCCCCCOC(=O)c2cccc([N+](C)(C)C)c2)c1 ZINC000027075665 563038989 /nfs/dbraw/zinc/03/89/89/563038989.db2.gz GMWASAHPWUGSSS-UHFFFAOYSA-N 1 0 437.604 6.044 1 5 IKBFRO O=[N+]([O-])c1cccc(CO[C@H]2C3CC[NH+](CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027527111 563043387 /nfs/dbraw/zinc/04/33/87/563043387.db2.gz JRNWVEJTBSFZTD-SXOMAYOGSA-N 1 0 428.532 5.406 1 5 IKBFRO c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]\C2CCCC2)cc1 ZINC000027651295 563045165 /nfs/dbraw/zinc/04/51/65/563045165.db2.gz XFAIGCIKILBWBU-GKPLWNPISA-N 1 0 430.555 6.717 1 5 IKBFRO C[N@H+](CCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1 ZINC000028641091 563060287 /nfs/dbraw/zinc/06/02/87/563060287.db2.gz QDZBIUGFNUHGNM-UHFFFAOYSA-N 1 0 443.587 6.798 1 5 in-vivo IKBFRO C[NH+](C)CCOc1ccc([C@@H](c2ccc(O)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709344 563062352 /nfs/dbraw/zinc/06/23/52/563062352.db2.gz GZXAOMWZGMWGGO-WJOKGBTCSA-N 1 0 447.578 6.819 1 5 IKBFRO CCCC[N+](C)(C)CCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccccc2)cc1 ZINC000034663434 563086934 /nfs/dbraw/zinc/08/69/34/563086934.db2.gz XBHNGFNRRMMONL-FLWNBWAVSA-N 1 0 428.640 7.311 1 5 in-vivo IKBFRO C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1 ZINC000034804381 563087877 /nfs/dbraw/zinc/08/78/77/563087877.db2.gz REXASPCPUGEXQH-UXBLZVDNSA-O 1 0 434.387 5.401 1 5 IKBFRO Cc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1 ZINC000040915642 563111351 /nfs/dbraw/zinc/11/13/51/563111351.db2.gz QSSNGZPKYYKFQE-UHFFFAOYSA-N 1 0 442.623 5.448 1 5 IKBFRO CC[NH+](CC)CCCn1c2ccc(Cl)cc2c2sc3cc(OC)ccc3c(=O)c21 ZINC000043069155 563118016 /nfs/dbraw/zinc/11/80/16/563118016.db2.gz SNMTZUHGEBJNME-UHFFFAOYSA-N 1 0 428.985 5.763 1 5 IKBFRO CCC(O)(CC)[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000071319361 563162302 /nfs/dbraw/zinc/16/23/02/563162302.db2.gz ZXLXOABKZXXTCY-LJAQVGFWSA-N 1 0 436.599 6.726 1 5 IKBFRO C/C=C1/C[N+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1Cc1nccc2c3ccccc3[nH]c21 ZINC000038180855 717126075 /nfs/dbraw/zinc/12/60/75/717126075.db2.gz QCLXHLAQWSKUQF-MPMWDDIASA-N 1 0 447.606 6.450 1 5 IKBFRO CC[N+](C)(CC)CCO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 ZINC000034778406 717124727 /nfs/dbraw/zinc/12/47/27/717124727.db2.gz BIQVZNLCZTYMPP-BTGNDISDSA-N 1 0 432.713 5.818 1 5 IKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1)C2 ZINC000101151822 717144632 /nfs/dbraw/zinc/14/46/32/717144632.db2.gz AWOHFPFOFIIQDJ-KOUNCHBCSA-N 1 0 444.393 5.362 1 5 IKBFRO C[N+]1(CCCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000003981923 562940313 /nfs/dbraw/zinc/94/03/13/562940313.db2.gz BLRXPGTWNXGJCF-UHFFFAOYSA-N 1 0 435.031 6.380 1 5 IKBFRO CCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](CC)(CC)CC)cc1OC ZINC000013741645 563003327 /nfs/dbraw/zinc/00/33/27/563003327.db2.gz QPGVVVHAEQRCQS-UHFFFAOYSA-N 1 0 438.629 5.476 1 5 IKBFRO COc1cc2cc(C(=O)CCC3CC[N+](C)(C[C@@H]4CCCCO4)CC3)sc2cc1OC ZINC000013818050 563009646 /nfs/dbraw/zinc/00/96/46/563009646.db2.gz TWZAUOZTEOEZPS-FRQRHGNXSA-N 1 0 446.633 5.307 1 5 IKBFRO c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]\C2CCCCC2)cc1 ZINC000013904752 563013847 /nfs/dbraw/zinc/01/38/47/563013847.db2.gz HEKDHXICKPDCTL-QVAGMWBUSA-N 1 0 444.582 7.107 1 5 IKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c2cc(Cl)ccc2c2ccc(Cl)cc2c1OC ZINC000017062573 563021312 /nfs/dbraw/zinc/02/13/12/563021312.db2.gz HBVDZCIPXFNUNC-HSZRJFAPSA-N 1 0 448.434 7.244 1 5 IKBFRO COc1ccc2c(ccn2CCCCCCCOC(=O)Cc2ccc([N+](C)(C)C)cc2)c1 ZINC000026997064 563038889 /nfs/dbraw/zinc/03/88/89/563038889.db2.gz UIVPYKNTRZAXQZ-UHFFFAOYSA-N 1 0 437.604 5.583 1 5 IKBFRO O=[N+]([O-])c1cccc(CO[C@@H]2C3CC[NH+](CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027527112 563043372 /nfs/dbraw/zinc/04/33/72/563043372.db2.gz JRNWVEJTBSFZTD-RRPNLBNLSA-N 1 0 428.532 5.406 1 5 IKBFRO OCC/[NH+]=c1\cc2n(-c3ccccc3)c3ccc(Cl)cc3nc-2cc1Nc1ccccc1 ZINC000027644282 563045088 /nfs/dbraw/zinc/04/50/88/563045088.db2.gz FASPZWOHBSPNRU-SGWCAAJKSA-N 1 0 440.934 5.420 1 5 IKBFRO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=[NH+]\CCO)cc1 ZINC000027649094 563045180 /nfs/dbraw/zinc/04/51/80/563045180.db2.gz DZJQDLGWXGDTRT-RMLRFSFXSA-N 1 0 434.543 5.384 1 5 IKBFRO [NH3+]CCCc1cc2c(-c3ccc(Cl)cc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 ZINC000028956062 563070268 /nfs/dbraw/zinc/07/02/68/563070268.db2.gz RLQWICKPAZBGQK-UHFFFAOYSA-N 1 0 428.923 5.283 1 5 IKBFRO CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc2ccc([N+](=O)[O-])cc21 ZINC000029206015 563076413 /nfs/dbraw/zinc/07/64/13/563076413.db2.gz QBFWZKUKHJWRDG-UHFFFAOYSA-N 1 0 449.342 5.342 1 5 IKBFRO Cc1cccc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCC[NH2+]2)c1 ZINC000029417555 563080108 /nfs/dbraw/zinc/08/01/08/563080108.db2.gz BSNKXMNDTWQYRN-INIZCTEOSA-N 1 0 441.915 5.388 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2 ZINC000034621453 563086516 /nfs/dbraw/zinc/08/65/16/563086516.db2.gz HSCAIOKABWDDAY-UHFFFAOYSA-N 1 0 446.586 5.279 1 5 IKBFRO O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21 ZINC000035836644 563090042 /nfs/dbraw/zinc/09/00/42/563090042.db2.gz LIOWQNKZGLXNRL-AUSLDBMVSA-N 1 0 440.563 5.319 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2 ZINC000038257570 563097234 /nfs/dbraw/zinc/09/72/34/563097234.db2.gz VLCYSUDIOLZSJK-UHFFFAOYSA-N 1 0 428.596 5.392 1 5 IKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2 ZINC000038257955 563097264 /nfs/dbraw/zinc/09/72/64/563097264.db2.gz SRHIFBZHPRAPCK-UHFFFAOYSA-N 1 0 442.623 5.782 1 5 IKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c2ccccc2c(Br)c2ccccc21 ZINC000059796695 563146738 /nfs/dbraw/zinc/14/67/38/563146738.db2.gz HXOHUCQOEQQZOP-JOCHJYFZSA-N 1 0 428.414 6.691 1 5 IKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4-c4ccccc4)c3[n+](C)cc2c1OC ZINC000068244663 563161274 /nfs/dbraw/zinc/16/12/74/563161274.db2.gz CJLBOHCJUXEOKE-UHFFFAOYSA-N 1 0 440.519 5.672 1 5 IKBFRO Cc1cccc2c3nc4c(C)cccc4c(-c4ccc(C(=O)NCC[NH+](C)C)cc4)c3[nH]c21 ZINC000071316376 563161949 /nfs/dbraw/zinc/16/19/49/563161949.db2.gz FAQPUFKBONNWDR-UHFFFAOYSA-N 1 0 436.559 5.445 1 5 IKBFRO COc1ccc2c3ccc4c(cc(OC)c(OC)c4C4CCCCC4)c3[n+](C)cc2c1OC ZINC000095563887 563183011 /nfs/dbraw/zinc/18/30/11/563183011.db2.gz HQWQWQYDQNGWBY-UHFFFAOYSA-N 1 0 446.567 6.053 1 5 IKBFRO COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@H+]([C@@H]1C=CCCC1)C3 ZINC000095578166 563186599 /nfs/dbraw/zinc/18/65/99/563186599.db2.gz LDHPSQHMFPPXRA-QGZVFWFLSA-N 1 0 433.548 5.494 1 5 IKBFRO O=c1cc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(ccc3ccccc32)o1 ZINC000095602764 563193277 /nfs/dbraw/zinc/19/32/77/563193277.db2.gz KNTFZCQPNQUQBT-UHFFFAOYSA-N 1 0 439.342 5.575 3 5 IKBFRO