smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(OCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl ZINC000001566122 555703195 /nfs/dbraw/zinc/70/31/95/555703195.db2.gz RPUYUYXDJCYPEZ-UHFFFAOYSA-N 1 0 443.833 6.563 40 5 IKBBRO O[C@H](c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001568003 555703449 /nfs/dbraw/zinc/70/34/49/555703449.db2.gz BDTADOOVIUVADX-VQTJNVASSA-N 1 0 428.281 6.494 40 5 IKBBRO O[C@H](c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001568001 555703470 /nfs/dbraw/zinc/70/34/70/555703470.db2.gz BDTADOOVIUVADX-WOJBJXKFSA-N 1 0 428.281 6.494 40 5 IKBBRO O[C@H](c1cc2cc(Br)ccc2c2cc(Br)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001568007 555703485 /nfs/dbraw/zinc/70/34/85/555703485.db2.gz VIODRJXQBOYKMH-VQTJNVASSA-N 1 0 449.186 5.694 40 5 IKBBRO CCCC[NH+](CCCC)CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001592057 555704957 /nfs/dbraw/zinc/70/49/57/555704957.db2.gz NXAPINSVHHTCCK-UHFFFAOYSA-N 1 0 440.425 7.231 40 5 IKBBRO CCCC[NH+](CCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729664 555711240 /nfs/dbraw/zinc/71/12/40/555711240.db2.gz QIKWRNONJWDKLN-GOSISDBHSA-N 1 0 440.425 7.229 40 5 IKBBRO CCCC[NH+](CCCC)CCC[C@H](O)c1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000004365533 555990561 /nfs/dbraw/zinc/99/05/61/555990561.db2.gz GVDPLQZTQOLSDP-VWLOTQADSA-N 1 0 443.031 6.766 40 5 IKBBRO CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004522733 555999295 /nfs/dbraw/zinc/99/92/95/555999295.db2.gz HGSXFOIOGNLXRU-UHFFFAOYSA-N 1 0 431.045 6.691 40 5 IKBBRO CCCCCC[NH+](CCCCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000004802618 556012143 /nfs/dbraw/zinc/01/21/43/556012143.db2.gz CFOAGSOOZXMPNR-UHFFFAOYSA-N 1 0 438.055 8.292 40 5 IKBBRO C[C@@H]1C[C@@H](C)C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000036631449 556599310 /nfs/dbraw/zinc/59/93/10/556599310.db2.gz ADAOHCAHEMYLFX-GKAFBRTNSA-N 1 0 430.612 5.786 40 5 IKBBRO CCCCCC[C@H](C[C@@H](C)CCCCCC)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005047571 556626602 /nfs/dbraw/zinc/62/66/02/556626602.db2.gz RHMQUCJFHNCQBF-JTHBVZDNSA-N 1 0 434.621 6.677 40 5 IKBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)C2CCCCC2)c(C(C)(C)C)c1 ZINC000226070147 556683615 /nfs/dbraw/zinc/68/36/15/556683615.db2.gz CFECDKGNISHJBG-QHCPKHFHSA-N 1 0 434.685 5.447 40 5 IKBBRO O[C@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccc(F)cc2)CCCCCC1 ZINC000226072231 556683652 /nfs/dbraw/zinc/68/36/52/556683652.db2.gz RZWZEZVXOGAGEL-MHZLTWQESA-N 1 0 434.575 5.823 40 5 IKBBRO COc1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1Cl ZINC000022107293 557177535 /nfs/dbraw/zinc/17/75/35/557177535.db2.gz LUWPNBJAKXFOFE-UHFFFAOYSA-N 1 0 436.295 5.372 40 5 IKBBRO Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2ccc(C(C)C)cc2)C1 ZINC000015673894 560230764 /nfs/dbraw/zinc/23/07/64/560230764.db2.gz LHGCJDHPBJGHSC-DHIUTWEWSA-N 1 0 430.552 5.723 40 5 biogenic,in-vitro IKBBRO Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(C[N@H+]1CCC[C@H](C)C1)C2=O ZINC000034917644 568739538 /nfs/dbraw/zinc/73/95/38/568739538.db2.gz JFCKYVCQTJQENV-UPCLLVRISA-N 1 0 442.943 5.093 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccccc3F)c2)c(Cl)c1 ZINC000016450060 568903145 /nfs/dbraw/zinc/90/31/45/568903145.db2.gz LVWMBMZDVIROPS-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO CCCCCOc1ccc(-c2nc3cc4c(cc3[nH]2)n(O)c2ccccc2[n+]4=O)cc1OC ZINC000020470145 569366767 /nfs/dbraw/zinc/36/67/67/569366767.db2.gz PLCYWTKGTVXFSZ-UHFFFAOYSA-N 1 0 445.499 5.067 40 5 IKBBRO CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 ZINC000225536845 569403703 /nfs/dbraw/zinc/40/37/03/569403703.db2.gz DHOTVINAZZLKHZ-UHFFFAOYSA-N 1 0 439.556 5.156 40 5 IKBBRO O[C@@H](c1cc2cc(Br)ccc2c2cc(Br)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001568004 555703457 /nfs/dbraw/zinc/70/34/57/555703457.db2.gz VIODRJXQBOYKMH-UXHICEINSA-N 1 0 449.186 5.694 40 5 IKBBRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568056 555703464 /nfs/dbraw/zinc/70/34/64/555703464.db2.gz KSGCZYIPRONJGM-SPLOXXLWSA-N 1 0 442.308 6.884 40 5 IKBBRO O[C@H](c1cc2cc(Br)ccc2c2cc(Br)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001568005 555703472 /nfs/dbraw/zinc/70/34/72/555703472.db2.gz VIODRJXQBOYKMH-WOJBJXKFSA-N 1 0 449.186 5.694 40 5 IKBBRO O[C@@H](c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001568002 555703481 /nfs/dbraw/zinc/70/34/81/555703481.db2.gz BDTADOOVIUVADX-PMACEKPBSA-N 1 0 428.281 6.494 40 5 IKBBRO CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3ccc([N+](=O)[O-])cc3c(=O)c12 ZINC000004706026 556006867 /nfs/dbraw/zinc/00/68/67/556006867.db2.gz NGALCUBTSIRQSO-UHFFFAOYSA-N 1 0 441.597 5.945 40 5 IKBBRO OCCN(CCO)c1cc(/C=C\c2c3ccccc3cc3ccccc32)[nH+]c2ccccc21 ZINC000005640796 556061388 /nfs/dbraw/zinc/06/13/88/556061388.db2.gz MKKBVWFJBZHWSG-YPKPFQOOSA-N 1 0 434.539 5.503 40 5 IKBBRO CCCC[N@H+](CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)C[C@@H](C)O ZINC000008615540 556192172 /nfs/dbraw/zinc/19/21/72/556192172.db2.gz YDTWYSPDSFVSJK-MRXNPFEDSA-N 1 0 433.017 5.271 40 5 IKBBRO Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000219960755 556661141 /nfs/dbraw/zinc/66/11/41/556661141.db2.gz IYVPPYKGNDDEPP-UHFFFAOYSA-N 1 0 443.547 5.610 40 5 IKBBRO CCCC[NH2+]CC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000017109611 556667574 /nfs/dbraw/zinc/66/75/74/556667574.db2.gz QCUSFDIBXKYUIB-OAQYLSRUSA-N 1 0 443.431 6.844 40 5 IKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000226068765 556683393 /nfs/dbraw/zinc/68/33/93/556683393.db2.gz ARLSSVJQPUGYSM-QHCPKHFHSA-N 1 0 443.608 5.325 40 5 IKBBRO C[N+](C)(Cc1ccc(F)cc1)C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000226071083 556683625 /nfs/dbraw/zinc/68/36/25/556683625.db2.gz CVIDPDUNVJRDJU-WMMRIEFASA-N 1 0 438.607 5.310 40 5 IKBBRO COc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 ZINC000226070857 556683706 /nfs/dbraw/zinc/68/37/06/556683706.db2.gz NYDPHBRCQQONNF-JOCHJYFZSA-N 1 0 428.637 5.307 40 5 IKBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1 ZINC000226070047 556683723 /nfs/dbraw/zinc/68/37/23/556683723.db2.gz CGALDLGEGBNSST-XMMPIXPASA-N 1 0 442.664 5.315 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cc(Cl)cc(Cl)c3)o2)c(Cl)c1 ZINC000022076554 556842835 /nfs/dbraw/zinc/84/28/35/556842835.db2.gz QQBBMPKORPHXHR-UHFFFAOYSA-N 1 0 440.714 6.017 40 5 IKBBRO C[C@@H]([C@@H](O)c1ccccc1)[N+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000016322589 557472284 /nfs/dbraw/zinc/47/22/84/557472284.db2.gz MCPADCZUJLTWHH-HNIGKBELSA-N 1 0 444.598 7.242 40 5 IKBBRO C[C@H]([C@@H](O)c1ccccc1)[N+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000016322591 557472298 /nfs/dbraw/zinc/47/22/98/557472298.db2.gz MCPADCZUJLTWHH-PWEHFHGTSA-N 1 0 444.598 7.242 40 5 IKBBRO O=[N+]([O-])c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000003178296 562932547 /nfs/dbraw/zinc/93/25/47/562932547.db2.gz GUTNGSRDLPZRDP-UHFFFAOYSA-N 1 0 429.499 6.873 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccccc1 ZINC000016195731 568872558 /nfs/dbraw/zinc/87/25/58/568872558.db2.gz OFUIGVUUOKDNIR-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(C[N@H+]1CCC[C@H](C)C1)C2=O ZINC000016284109 568875315 /nfs/dbraw/zinc/87/53/15/568875315.db2.gz JFCKYVCQTJQENV-FYSMJZIKSA-N 1 0 442.943 5.093 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3)c2)c(Cl)c1 ZINC000016399549 568887816 /nfs/dbraw/zinc/88/78/16/568887816.db2.gz DLXGSAPNTOHXRB-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(F)cc3)c2)c(Cl)c1 ZINC000016399577 568887858 /nfs/dbraw/zinc/88/78/58/568887858.db2.gz MERCLPLYXGIELM-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2Cl)cc1 ZINC000016449976 568902998 /nfs/dbraw/zinc/90/29/98/568902998.db2.gz GBBSHRVMHYPYFX-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000016449675 568903157 /nfs/dbraw/zinc/90/31/57/568903157.db2.gz CMWCFFXVGSZGSW-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO C[C@@H]1C[C@H](C)C[N@@+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000245228631 569269438 /nfs/dbraw/zinc/26/94/38/569269438.db2.gz ADAOHCAHEMYLFX-UFPVPOCKSA-N 1 0 430.612 5.786 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1cccs1 ZINC000022076379 569402364 /nfs/dbraw/zinc/40/23/64/569402364.db2.gz RFVHIQJWTFOUME-UHFFFAOYSA-N 1 0 447.944 5.099 40 5 IKBBRO Cc1ccc(S[C@@]2(C[N@H+]3CCC[C@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000035189676 525667276 /nfs/dbraw/zinc/66/72/76/525667276.db2.gz URRKEOIVUWSNJM-XDHUDOTRSA-N 1 0 440.565 5.050 40 5 IKBBRO O[C@@H](c1cc2cc(Cl)c(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001568000 555703416 /nfs/dbraw/zinc/70/34/16/555703416.db2.gz BDTADOOVIUVADX-UXHICEINSA-N 1 0 428.281 6.494 40 5 IKBBRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568059 555703436 /nfs/dbraw/zinc/70/34/36/555703436.db2.gz KSGCZYIPRONJGM-QKKBWIMNSA-N 1 0 442.308 6.884 40 5 IKBBRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568057 555703445 /nfs/dbraw/zinc/70/34/45/555703445.db2.gz KSGCZYIPRONJGM-SZNDQCEHSA-N 1 0 442.308 6.884 40 5 IKBBRO CC(C)(C)[NH2+]CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568041 555703466 /nfs/dbraw/zinc/70/34/66/555703466.db2.gz XASHCFPVHUSBBJ-FQEVSTJZSA-N 1 0 444.324 7.130 40 5 IKBBRO Cc1c2c3ccccc3n(CCCCCC[NH2+]Cc3ccccc3)c2c(C)c2ccncc12 ZINC000001640056 555707650 /nfs/dbraw/zinc/70/76/50/555707650.db2.gz ZPNJDNPXOOBYAA-UHFFFAOYSA-N 1 0 435.615 7.310 40 5 IKBBRO CCCC[NH+](CCCC)[C@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729666 555711182 /nfs/dbraw/zinc/71/11/82/555711182.db2.gz MIXOXADZYDIRDZ-CJAUYULYSA-N 1 0 442.441 7.080 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@@H](C)[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001873692 555722209 /nfs/dbraw/zinc/72/22/09/555722209.db2.gz RHLVJTLVOMZERR-DCFHFQCYSA-N 1 0 426.044 7.751 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@@H](C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000008602984 556191008 /nfs/dbraw/zinc/19/10/08/556191008.db2.gz OYLJUWDAOVQPJD-DEOSSOPVSA-N 1 0 445.691 8.678 40 5 IKBBRO C[C@@H]1C[C@H](C)C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000036631447 556599258 /nfs/dbraw/zinc/59/92/58/556599258.db2.gz ADAOHCAHEMYLFX-RVNSZOHOSA-N 1 0 430.612 5.786 40 5 IKBBRO COc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 ZINC000226068790 556683409 /nfs/dbraw/zinc/68/34/09/556683409.db2.gz CUBQILLIOLROAC-HSZRJFAPSA-N 1 0 428.637 5.425 40 5 IKBBRO CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000226068776 556683422 /nfs/dbraw/zinc/68/34/22/556683422.db2.gz ARLSSVJQPUGYSM-HSZRJFAPSA-N 1 0 443.608 5.325 40 5 IKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccccc2)cc1 ZINC000226069452 556683661 /nfs/dbraw/zinc/68/36/61/556683661.db2.gz MLLFQLYVRAVSFR-VWLOTQADSA-N 1 0 442.664 5.433 40 5 IKBBRO O[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccc(F)cc2)CCCCCC1 ZINC000226072221 556683670 /nfs/dbraw/zinc/68/36/70/556683670.db2.gz RZWZEZVXOGAGEL-HHHXNRCGSA-N 1 0 434.575 5.823 40 5 IKBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226071205 556683704 /nfs/dbraw/zinc/68/37/04/556683704.db2.gz AUVQFRZFKKORQZ-HSZRJFAPSA-N 1 0 426.621 5.323 40 5 IKBBRO CC1CC[N+](Cc2ccc(F)cc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000226072338 556683844 /nfs/dbraw/zinc/68/38/44/556683844.db2.gz QMZXEJSFUIYAME-OSNKGAMLSA-N 1 0 434.575 5.679 40 5 IKBBRO C[N@H+]1CCCCCCCC(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCCCC1 ZINC000005599838 556827410 /nfs/dbraw/zinc/82/74/10/556827410.db2.gz JJVMBEGWPHWXJD-QHCPKHFHSA-N 1 0 432.561 5.316 40 5 IKBBRO C[N+]1(Cc2ccc3ccccc3c2OC(=O)c2ccc(Br)cc2)CCCCC1 ZINC000013475832 557322321 /nfs/dbraw/zinc/32/23/21/557322321.db2.gz HPTIOFGEGSVLLX-UHFFFAOYSA-N 1 0 439.373 5.952 40 5 IKBBRO O[C@H](c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001725686 562924525 /nfs/dbraw/zinc/92/45/25/562924525.db2.gz FVVWTCZWVDUHPH-VQTJNVASSA-N 1 0 427.388 6.206 40 5 IKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1Cl ZINC000016228272 568873849 /nfs/dbraw/zinc/87/38/49/568873849.db2.gz JLXWHXMQHYEUSA-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO CC[NH+](CC)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 ZINC000225506975 569304977 /nfs/dbraw/zinc/30/49/77/569304977.db2.gz MBLQKSDECFOKJA-UHFFFAOYSA-N 1 0 439.556 5.156 40 5 IKBBRO O[C@@H](c1cc2cc(Br)ccc2c2cc(Br)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001568006 555703433 /nfs/dbraw/zinc/70/34/33/555703433.db2.gz VIODRJXQBOYKMH-PMACEKPBSA-N 1 0 449.186 5.694 40 5 IKBBRO Cc1cc([C@@H](O)C[NH+](CCC(C)C)CCC(C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000001700114 555710028 /nfs/dbraw/zinc/71/00/28/555710028.db2.gz VIFIKDKTFPGKQR-PMERELPUSA-N 1 0 433.680 7.852 40 5 IKBBRO CCCC[NH+](CCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729667 555711199 /nfs/dbraw/zinc/71/11/99/555711199.db2.gz MIXOXADZYDIRDZ-AVRWGWEMSA-N 1 0 442.441 7.080 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001873696 555722254 /nfs/dbraw/zinc/72/22/54/555722254.db2.gz RHLVJTLVOMZERR-NFQMXDRXSA-N 1 0 426.044 7.751 40 5 IKBBRO Cc1cc([C@H](O)C[NH+](CCC(C)C)CCC(C)C)cc2c1ccc1cc(C(C)C)ccc12 ZINC000006522000 556092372 /nfs/dbraw/zinc/09/23/72/556092372.db2.gz VIFIKDKTFPGKQR-SSEXGKCCSA-N 1 0 433.680 7.852 40 5 IKBBRO CCCC[NH2+]C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000008648969 556196650 /nfs/dbraw/zinc/19/66/50/556196650.db2.gz ZFDMAZSVXGDWNC-HXUWFJFHSA-N 1 0 430.297 6.742 40 5 IKBBRO C[C@H]1C[C@H](C)C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000036631448 556599240 /nfs/dbraw/zinc/59/92/40/556599240.db2.gz ADAOHCAHEMYLFX-QONNDPFASA-N 1 0 430.612 5.786 40 5 IKBBRO OCCN(CCO)c1cc(/C=C/c2c3ccccc3cc3ccccc32)[nH+]c2ccccc21 ZINC000017110347 556667814 /nfs/dbraw/zinc/66/78/14/556667814.db2.gz MKKBVWFJBZHWSG-BUHFOSPRSA-N 1 0 434.539 5.503 40 5 IKBBRO Cc1ccc(C[N+]2(C[C@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCC2)cc1 ZINC000226071181 556683618 /nfs/dbraw/zinc/68/36/18/556683618.db2.gz CGBGLCHNMHICRZ-VWLOTQADSA-N 1 0 438.676 6.141 40 5 IKBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1 ZINC000226070805 556683683 /nfs/dbraw/zinc/68/36/83/556683683.db2.gz NYSMTTKBGCUXNR-QFIPXVFZSA-N 1 0 443.608 5.206 40 5 IKBBRO Cc1ccc(C[N+]2(C[C@@H](O)COc3ccc(C(C)(C)C)cc3C(C)(C)C)CCCC2)cc1 ZINC000226071169 556683718 /nfs/dbraw/zinc/68/37/18/556683718.db2.gz CGBGLCHNMHICRZ-RUZDIDTESA-N 1 0 438.676 6.141 40 5 IKBBRO C[N@H+]1CCCCCCCC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCCCCCC1 ZINC000004975029 557420837 /nfs/dbraw/zinc/42/08/37/557420837.db2.gz JJVMBEGWPHWXJD-HSZRJFAPSA-N 1 0 432.561 5.316 40 5 IKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Cl)cc1 ZINC000016228214 568874017 /nfs/dbraw/zinc/87/40/17/568874017.db2.gz QGSFLPGJRTUQFC-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000016449669 568903139 /nfs/dbraw/zinc/90/31/39/568903139.db2.gz YTFHGSRWQPIHJU-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO C[C@H]([C@H](O)c1ccccc1)[N@@+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000253589546 569273278 /nfs/dbraw/zinc/27/32/78/569273278.db2.gz MCPADCZUJLTWHH-PAXCQZPTSA-N 1 0 444.598 7.242 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c(Cl)c1 ZINC000022076821 569402353 /nfs/dbraw/zinc/40/23/53/569402353.db2.gz RHQYRWWDRIFLRD-UHFFFAOYSA-N 1 0 440.714 6.017 40 5 IKBBRO O[C@@H](c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001567996 555703473 /nfs/dbraw/zinc/70/34/73/555703473.db2.gz GEHCOXATBTVZDU-UXHICEINSA-N 1 0 428.281 6.494 40 5 IKBBRO O[C@H](c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001567999 555703478 /nfs/dbraw/zinc/70/34/78/555703478.db2.gz GEHCOXATBTVZDU-VQTJNVASSA-N 1 0 428.281 6.494 40 5 IKBBRO CCCC[NH+](CCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001592056 555704858 /nfs/dbraw/zinc/70/48/58/555704858.db2.gz HQJKUDXNHXSWOU-UHFFFAOYSA-N 1 0 426.398 6.840 40 5 IKBBRO CC(C)(C[N+](C)(C)Cc1ccccc1)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1 ZINC000001700908 555709859 /nfs/dbraw/zinc/70/98/59/555709859.db2.gz FVYLBTWGYMJLKX-UHFFFAOYSA-N 1 0 442.623 6.451 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@H](C)C(=O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000001700115 555710042 /nfs/dbraw/zinc/71/00/42/555710042.db2.gz OYLJUWDAOVQPJD-XMMPIXPASA-N 1 0 445.691 8.678 40 5 IKBBRO CCCC[NH+](CCCC)[C@@H](C)[C@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729665 555711245 /nfs/dbraw/zinc/71/12/45/555711245.db2.gz MIXOXADZYDIRDZ-BVZFJXPGSA-N 1 0 442.441 7.080 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@H](C)[C@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001873693 555722229 /nfs/dbraw/zinc/72/22/29/555722229.db2.gz RHLVJTLVOMZERR-HRFSGMKKSA-N 1 0 426.044 7.751 40 5 IKBBRO CC(C)(C)CC(C)(C)Cc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 ZINC000004806116 556012434 /nfs/dbraw/zinc/01/24/34/556012434.db2.gz UPVAONICXMXXHO-UHFFFAOYSA-N 1 0 426.665 6.364 40 5 IKBBRO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000005385104 556049527 /nfs/dbraw/zinc/04/95/27/556049527.db2.gz OWDRKYQBSBCOIW-AYVJMEFPSA-N 1 0 444.551 5.016 40 5 IKBBRO COc1ccc2c(c1OC)[C@H](Cc1ccccc1)[N+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000005385105 556049559 /nfs/dbraw/zinc/04/95/59/556049559.db2.gz OWDRKYQBSBCOIW-NIMHCUBFSA-N 1 0 444.551 5.016 40 5 IKBBRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000005973432 556071329 /nfs/dbraw/zinc/07/13/29/556071329.db2.gz XSISGFFJTRRMHN-XMMPIXPASA-N 1 0 428.414 6.691 40 5 IKBBRO CCCC[NH+](CCCC)CCCCCCCC[C@@H](O)c1cc2ccccc2c2ccccc21 ZINC000008614502 556192229 /nfs/dbraw/zinc/19/22/29/556192229.db2.gz BLMWOWMGDOWPPS-WJOKGBTCSA-N 1 0 447.707 8.659 40 5 IKBBRO CCCCCC[C@@H](C)C[C@@H](CCCCCC)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005047570 556626476 /nfs/dbraw/zinc/62/64/76/556626476.db2.gz RHMQUCJFHNCQBF-FYYLOGMGSA-N 1 0 434.621 6.677 40 5 IKBBRO O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000219960151 556661203 /nfs/dbraw/zinc/66/12/03/556661203.db2.gz CVNCUONQXPEYNE-UHFFFAOYSA-N 1 0 429.520 5.302 40 5 IKBBRO Cc1ccc(C[N+](C)(C)C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000226071112 556683646 /nfs/dbraw/zinc/68/36/46/556683646.db2.gz QIJQZBQZGAMTHK-GUBUMGFBSA-N 1 0 434.644 5.479 40 5 IKBBRO C[C@@H]1C[C@@H](C)C[N+](Cc2ccccc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000226702788 556808665 /nfs/dbraw/zinc/80/86/65/556808665.db2.gz ADAOHCAHEMYLFX-PRVBGKCFSA-N 1 0 430.612 5.786 40 5 IKBBRO Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(C[N@H+]1CCC[C@@H](C)C1)C2=O ZINC000221902504 557123730 /nfs/dbraw/zinc/12/37/30/557123730.db2.gz JFCKYVCQTJQENV-VOIUYBSRSA-N 1 0 442.943 5.093 40 5 IKBBRO O[C@@H](c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001725683 562924497 /nfs/dbraw/zinc/92/44/97/562924497.db2.gz FVVWTCZWVDUHPH-UXHICEINSA-N 1 0 427.388 6.206 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1 ZINC000016214632 568873023 /nfs/dbraw/zinc/87/30/23/568873023.db2.gz DVHNNYBONCOBJE-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccccc3Cl)c2)c(Cl)c1 ZINC000016450058 568903039 /nfs/dbraw/zinc/90/30/39/568903039.db2.gz VCVAQOANAMLQHX-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccccc3Cl)cc2)c(Cl)c1 ZINC000016449878 568903107 /nfs/dbraw/zinc/90/31/07/568903107.db2.gz TUNLZFDXEITUMW-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)cc1 ZINC000016449978 568903131 /nfs/dbraw/zinc/90/31/31/568903131.db2.gz VJLKXSSNDBSWOP-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2)c(Cl)c1 ZINC000016480535 568909376 /nfs/dbraw/zinc/90/93/76/568909376.db2.gz VRTWIJPKGIFKHL-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=C(NCc1ccccc1C[NH+]1CCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224758537 569185204 /nfs/dbraw/zinc/18/52/04/569185204.db2.gz XXQCNHSOCWLRKB-NLRVBDNBSA-N 1 0 441.531 5.048 40 5 IKBBRO C[C@H]([C@H](O)c1ccccc1)[N@+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000253589547 569273181 /nfs/dbraw/zinc/27/31/81/569273181.db2.gz MCPADCZUJLTWHH-ZVMHSHCWSA-N 1 0 444.598 7.242 40 5 IKBBRO CCCC[NH+](CCCC)C[C@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000001591929 555704882 /nfs/dbraw/zinc/70/48/82/555704882.db2.gz XSISGFFJTRRMHN-DEOSSOPVSA-N 1 0 428.414 6.691 40 5 IKBBRO CCCC[NH+](CCCC)CCCCCCCC[C@H](O)c1cc2ccccc2c2ccccc21 ZINC000004428816 555994613 /nfs/dbraw/zinc/99/46/13/555994613.db2.gz BLMWOWMGDOWPPS-HKBQPEDESA-N 1 0 447.707 8.659 40 5 IKBBRO CC[N+](CC)(CCOc1nnc(Cc2ccccc2)c2ccccc21)Cc1ccccc1 ZINC000005469466 556055439 /nfs/dbraw/zinc/05/54/39/556055439.db2.gz ODDQLTDDCDLQEK-UHFFFAOYSA-N 1 0 426.584 5.656 40 5 IKBBRO CCCC[NH+](CCCC)CCC[C@@H](O)c1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000008602750 556190958 /nfs/dbraw/zinc/19/09/58/556190958.db2.gz GVDPLQZTQOLSDP-RUZDIDTESA-N 1 0 443.031 6.766 40 5 IKBBRO CCCCCC[C@H](C)C[C@H](CCCCCC)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005047574 556626448 /nfs/dbraw/zinc/62/64/48/556626448.db2.gz RHMQUCJFHNCQBF-GMAHTHKFSA-N 1 0 434.621 6.677 40 5 IKBBRO Cc1c(NC(=O)c2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-] ZINC000219960938 556661095 /nfs/dbraw/zinc/66/10/95/556661095.db2.gz KXUNLOKMLYVPDG-UHFFFAOYSA-N 1 0 443.547 5.610 40 5 IKBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+]2(Cc3ccc(F)cc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071155 556683666 /nfs/dbraw/zinc/68/36/66/556683666.db2.gz KFCGRKKUXWCJRM-XMMPIXPASA-N 1 0 442.639 5.971 40 5 IKBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1 ZINC000226071193 556683710 /nfs/dbraw/zinc/68/37/10/556683710.db2.gz AUVQFRZFKKORQZ-QHCPKHFHSA-N 1 0 426.621 5.323 40 5 IKBBRO C[N+](C)(Cc1ccc(F)cc1)C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000226071097 556683720 /nfs/dbraw/zinc/68/37/20/556683720.db2.gz CVIDPDUNVJRDJU-GYOPCLBPSA-N 1 0 438.607 5.310 40 5 IKBBRO Cc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000226071125 556683726 /nfs/dbraw/zinc/68/37/26/556683726.db2.gz QIJQZBQZGAMTHK-GADZNUIXSA-N 1 0 434.644 5.479 40 5 IKBBRO CC1CC[N+](Cc2ccc(F)cc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000226072351 556683817 /nfs/dbraw/zinc/68/38/17/556683817.db2.gz QMZXEJSFUIYAME-AUSLDBMVSA-N 1 0 434.575 5.679 40 5 IKBBRO Cc1ccc(S[C@@]2(C[N@H+]3CCC[C@@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000221902271 557122824 /nfs/dbraw/zinc/12/28/24/557122824.db2.gz URRKEOIVUWSNJM-OSPHWJPCSA-N 1 0 440.565 5.050 40 5 IKBBRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000044857215 557537689 /nfs/dbraw/zinc/53/76/89/557537689.db2.gz RIHLCCJTQNUYIG-NLRVBDNBSA-N 1 0 441.531 5.048 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccccc1 ZINC000016214871 568873175 /nfs/dbraw/zinc/87/31/75/568873175.db2.gz YTDNIEKNJATEOE-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(C[N@H+]1CCC[C@@H](C)C1)C2=O ZINC000016284107 568875286 /nfs/dbraw/zinc/87/52/86/568875286.db2.gz JFCKYVCQTJQENV-GYCJOSAFSA-N 1 0 442.943 5.093 40 5 IKBBRO Cc1ccc(S[C@]2(C[N@H+]3CCC[C@@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000016310848 568876632 /nfs/dbraw/zinc/87/66/32/568876632.db2.gz URRKEOIVUWSNJM-MZNJEOGPSA-N 1 0 440.565 5.050 40 5 IKBBRO Cc1ccc(S[C@]2(C[N@H+]3CCC[C@H](C)C3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000016310851 568876733 /nfs/dbraw/zinc/87/67/33/568876733.db2.gz URRKEOIVUWSNJM-BXKMTCNYSA-N 1 0 440.565 5.050 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1 ZINC000016399617 568887734 /nfs/dbraw/zinc/88/77/34/568887734.db2.gz YRICMBMQYRZUKB-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016449664 568903155 /nfs/dbraw/zinc/90/31/55/568903155.db2.gz YXPAFMOMTVHITR-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)cc1 ZINC000016480627 568909421 /nfs/dbraw/zinc/90/94/21/568909421.db2.gz BXKJTCIIBMRAPZ-UHFFFAOYSA-N 1 0 427.504 5.529 40 5 IKBBRO C[C@H]([C@@H](O)c1ccccc1)[N@+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000253589545 569273179 /nfs/dbraw/zinc/27/31/79/569273179.db2.gz MCPADCZUJLTWHH-KDRUDYBFSA-N 1 0 444.598 7.242 40 5 IKBBRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 ZINC000034608502 527505628 /nfs/dbraw/zinc/50/56/28/527505628.db2.gz FVTWTVQXNAJTQP-UHFFFAOYSA-N 1 0 428.596 5.140 40 5 fda IKBBRO CCCC[NH2+]CC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568027 555703426 /nfs/dbraw/zinc/70/34/26/555703426.db2.gz QCUSFDIBXKYUIB-NRFANRHFSA-N 1 0 443.431 6.844 40 5 IKBBRO O[C@@H](c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001567998 555703440 /nfs/dbraw/zinc/70/34/40/555703440.db2.gz GEHCOXATBTVZDU-PMACEKPBSA-N 1 0 428.281 6.494 40 5 IKBBRO CCCC[NH2+]C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568026 555703452 /nfs/dbraw/zinc/70/34/52/555703452.db2.gz ZFDMAZSVXGDWNC-FQEVSTJZSA-N 1 0 430.297 6.742 40 5 IKBBRO CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3c(Cl)cccc3c(=O)c12 ZINC000004367242 555990478 /nfs/dbraw/zinc/99/04/78/555990478.db2.gz QPYWMDCYKNSVJV-UHFFFAOYSA-N 1 0 431.045 6.691 40 5 IKBBRO CCCC[NH+](CCCC)CCNc1ccc(C)c2sc3ccc(Cl)cc3c(=O)c12 ZINC000004366916 555990490 /nfs/dbraw/zinc/99/04/90/555990490.db2.gz PJXBWHHJRBUQSI-UHFFFAOYSA-N 1 0 431.045 6.691 40 5 IKBBRO CCCC[N@H+](CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12)C[C@H](C)O ZINC000004522809 555999300 /nfs/dbraw/zinc/99/93/00/555999300.db2.gz YDTWYSPDSFVSJK-INIZCTEOSA-N 1 0 433.017 5.271 40 5 IKBBRO CC(C)(C)[NH2+]CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000008648975 556196635 /nfs/dbraw/zinc/19/66/35/556196635.db2.gz XASHCFPVHUSBBJ-HXUWFJFHSA-N 1 0 444.324 7.130 40 5 IKBBRO CCCC[NH+](CCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000016968434 556651495 /nfs/dbraw/zinc/65/14/95/556651495.db2.gz QIKWRNONJWDKLN-SFHVURJKSA-N 1 0 440.425 7.229 40 5 IKBBRO CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1 ZINC000226070035 556683591 /nfs/dbraw/zinc/68/35/91/556683591.db2.gz CGALDLGEGBNSST-DEOSSOPVSA-N 1 0 442.664 5.315 40 5 IKBBRO COc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1 ZINC000226070870 556683607 /nfs/dbraw/zinc/68/36/07/556683607.db2.gz NYDPHBRCQQONNF-QFIPXVFZSA-N 1 0 428.637 5.307 40 5 IKBBRO c1ccc(-c2nn3c4cc(N5CCC([NH+]6CCCC6)CC5)ccc4nc3c3ccccc32)cc1 ZINC000045221316 556685549 /nfs/dbraw/zinc/68/55/49/556685549.db2.gz OPLHVJJEFIBFRT-UHFFFAOYSA-N 1 0 447.586 5.767 40 5 IKBBRO O[C@H](c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001725684 562924529 /nfs/dbraw/zinc/92/45/29/562924529.db2.gz FVVWTCZWVDUHPH-WOJBJXKFSA-N 1 0 427.388 6.206 40 5 IKBBRO Cc1ncc([N+](=O)[O-])n1CCOc1c(Cl)cc(Cl)cc1C[N@@H+](C)C1CCCCC1 ZINC000001558850 568867159 /nfs/dbraw/zinc/86/71/59/568867159.db2.gz PSWBTWNFJFQMPK-UHFFFAOYSA-N 1 0 441.359 5.250 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)cc2)c(Cl)c1 ZINC000016401588 568887694 /nfs/dbraw/zinc/88/76/94/568887694.db2.gz WREJDHGKYUSKED-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1 ZINC000016401581 568887787 /nfs/dbraw/zinc/88/77/87/568887787.db2.gz UWRHRGVKSQHECJ-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc32)cc1 ZINC000016525908 568920818 /nfs/dbraw/zinc/92/08/18/568920818.db2.gz BFIDPCULUOTVAW-UHFFFAOYSA-N 1 0 445.494 5.668 40 5 IKBBRO C[C@@H]1C[C@H](C)C[N@@+](Cc2ccccc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1 ZINC000245228632 569269464 /nfs/dbraw/zinc/26/94/64/569269464.db2.gz ADAOHCAHEMYLFX-VQNIMACBSA-N 1 0 430.612 5.786 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1cccs1 ZINC000022107532 569402536 /nfs/dbraw/zinc/40/25/36/569402536.db2.gz CIBKUFOTIXSRSW-UHFFFAOYSA-N 1 0 447.944 5.099 40 5 IKBBRO O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21 ZINC000001568058 555703447 /nfs/dbraw/zinc/70/34/47/555703447.db2.gz KSGCZYIPRONJGM-LHSJRXKWSA-N 1 0 442.308 6.884 40 5 IKBBRO O[C@H](c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc21)[C@H]1CCCC[NH2+]1 ZINC000001567997 555703468 /nfs/dbraw/zinc/70/34/68/555703468.db2.gz GEHCOXATBTVZDU-WOJBJXKFSA-N 1 0 428.281 6.494 40 5 IKBBRO CCCC[NH+](CCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000001729668 555711184 /nfs/dbraw/zinc/71/11/84/555711184.db2.gz MIXOXADZYDIRDZ-IQGLISFBSA-N 1 0 442.441 7.080 40 5 IKBBRO CCCCC[NH+](CCCCC)[C@@H](C)[C@@H](O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001873695 555722303 /nfs/dbraw/zinc/72/23/03/555722303.db2.gz RHLVJTLVOMZERR-CCLHPLFOSA-N 1 0 426.044 7.751 40 5 IKBBRO CCCCC[NH+](CCCCC)CCCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004367245 555990469 /nfs/dbraw/zinc/99/04/69/555990469.db2.gz GDGHXVXARYSRSL-UHFFFAOYSA-N 1 0 438.681 7.208 40 5 IKBBRO CCCCC[NH+](CCCCC)C[C@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000004411124 555993649 /nfs/dbraw/zinc/99/36/49/555993649.db2.gz GWPMFHUNFJQZJC-PMERELPUSA-N 1 0 433.680 8.141 40 5 IKBBRO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc(C)c2ccc3cc(C(C)C)ccc3c2c1 ZINC000005973200 556071504 /nfs/dbraw/zinc/07/15/04/556071504.db2.gz GWPMFHUNFJQZJC-SSEXGKCCSA-N 1 0 433.680 8.141 40 5 IKBBRO CCCCCC[C@@H](C)C[C@H](CCCCCC)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005047573 556626437 /nfs/dbraw/zinc/62/64/37/556626437.db2.gz RHMQUCJFHNCQBF-GGAORHGYSA-N 1 0 434.621 6.677 40 5 IKBBRO COc1ccc(C[N+](C)(C)C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 ZINC000226068801 556683431 /nfs/dbraw/zinc/68/34/31/556683431.db2.gz CUBQILLIOLROAC-QHCPKHFHSA-N 1 0 428.637 5.425 40 5 IKBBRO CC(C)(C)c1ccc(OC[C@@H](O)C[N+]2(Cc3ccc(F)cc3)CCCC2)c(C(C)(C)C)c1 ZINC000226071141 556683602 /nfs/dbraw/zinc/68/36/02/556683602.db2.gz KFCGRKKUXWCJRM-DEOSSOPVSA-N 1 0 442.639 5.971 40 5 IKBBRO CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)Cc2ccccc2)cc1 ZINC000226069465 556683636 /nfs/dbraw/zinc/68/36/36/556683636.db2.gz MLLFQLYVRAVSFR-RUZDIDTESA-N 1 0 442.664 5.433 40 5 IKBBRO COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccccc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071220 556683641 /nfs/dbraw/zinc/68/36/41/556683641.db2.gz YGNMZTREOZBLFC-YMVPHMABSA-N 1 0 426.621 5.179 40 5 IKBBRO CC(C)(C)c1ccc(OC[C@H](O)C[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c(C(C)(C)C)c1 ZINC000226070819 556683678 /nfs/dbraw/zinc/68/36/78/556683678.db2.gz NYSMTTKBGCUXNR-JOCHJYFZSA-N 1 0 443.608 5.206 40 5 IKBBRO COc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCC(C)CC2)c(C(C)(C)C)c1 ZINC000226071232 556683691 /nfs/dbraw/zinc/68/36/91/556683691.db2.gz YGNMZTREOZBLFC-XCYFHQAXSA-N 1 0 426.621 5.179 40 5 IKBBRO CC(C)(C)c1ccc(OCCOC[C@H](O)C[N+](C)(C)C2CCCCC2)c(C(C)(C)C)c1 ZINC000226070161 556683699 /nfs/dbraw/zinc/68/36/99/556683699.db2.gz CFECDKGNISHJBG-HSZRJFAPSA-N 1 0 434.685 5.447 40 5 IKBBRO C[C@@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000016322593 557472295 /nfs/dbraw/zinc/47/22/95/557472295.db2.gz MCPADCZUJLTWHH-MCOIAWIDSA-N 1 0 444.598 7.242 40 5 IKBBRO C[C@H]([C@H](O)c1ccccc1)[N+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000016322595 557472462 /nfs/dbraw/zinc/47/24/62/557472462.db2.gz MCPADCZUJLTWHH-OSOGPMAWSA-N 1 0 444.598 7.242 40 5 IKBBRO O[C@@H](c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21)[C@@H]1CCCC[NH2+]1 ZINC000001725685 562924509 /nfs/dbraw/zinc/92/45/09/562924509.db2.gz FVVWTCZWVDUHPH-PMACEKPBSA-N 1 0 427.388 6.206 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1Cl ZINC000016214910 568872964 /nfs/dbraw/zinc/87/29/64/568872964.db2.gz GSWGAQSLAWDXMC-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(Cl)c1 ZINC000016214786 568872998 /nfs/dbraw/zinc/87/29/98/568872998.db2.gz JTENUJMYRYKBSA-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccccc1 ZINC000016228267 568873884 /nfs/dbraw/zinc/87/38/84/568873884.db2.gz AENDJDUMKFSSBC-UHFFFAOYSA-N 1 0 441.915 5.038 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401805 568887557 /nfs/dbraw/zinc/88/75/57/568887557.db2.gz FQBIPNDLNDJWFT-UHFFFAOYSA-N 1 0 446.334 5.682 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1 ZINC000016401807 568887749 /nfs/dbraw/zinc/88/77/49/568887749.db2.gz GYYSAOYVIHYMME-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccccc2F)c(Cl)c1 ZINC000016449676 568903344 /nfs/dbraw/zinc/90/33/44/568903344.db2.gz QCLISXFTXCDNBC-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccccc2OCc2ccc(F)cc2)c(Cl)c1 ZINC000016449671 568903368 /nfs/dbraw/zinc/90/33/68/568903368.db2.gz VTCTYVHMZJAGGO-UHFFFAOYSA-N 1 0 429.879 5.168 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3F)ccc3ccccc32)cc1 ZINC000016525914 568920768 /nfs/dbraw/zinc/92/07/68/568920768.db2.gz OMEKTHDFFYCGDX-UHFFFAOYSA-N 1 0 445.494 5.668 40 5 IKBBRO O=C(NCc1cccc(C[NH+]2CCCC2)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000224591809 568940688 /nfs/dbraw/zinc/94/06/88/568940688.db2.gz BSKBHTRRHRZCDV-NLRVBDNBSA-N 1 0 441.531 5.048 40 5 IKBBRO C[C@H]([C@@H](O)c1ccccc1)[N@@+]1(C)Cc2cc3ccccc3cc2-c2c(ccc3ccccc32)C1 ZINC000253589543 569273177 /nfs/dbraw/zinc/27/31/77/569273177.db2.gz MCPADCZUJLTWHH-JEMVDZMCSA-N 1 0 444.598 7.242 40 5 IKBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(-c3cc(Cl)ccc3Cl)o2)c(Cl)c1 ZINC000022076507 569402389 /nfs/dbraw/zinc/40/23/89/569402389.db2.gz DJHFEEFSQYYXEF-UHFFFAOYSA-N 1 0 440.714 6.017 40 5 IKBBRO