smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(F)c1sc(C[NH2+]CCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br ZINC000003821131 194361971 /nfs/dbraw/zinc/36/19/71/194361971.db2.gz BGJMKHPWCFXMOW-UHFFFAOYSA-N 1 0 450.377 5.193 10 0 in-man JKAERO COc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873865 195235356 /nfs/dbraw/zinc/23/53/56/195235356.db2.gz QCSQSDFIZFKKQY-UHFFFAOYSA-N 1 0 458.371 5.817 10 0 JKAERO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873807 195235516 /nfs/dbraw/zinc/23/55/16/195235516.db2.gz IFGQIQSAPAXMNM-PDGJQCAJSA-N 1 0 498.505 7.184 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874745 195235658 /nfs/dbraw/zinc/23/56/58/195235658.db2.gz WKSQFPXTJOTQPC-UHFFFAOYSA-N 1 0 484.434 6.076 10 0 JKAERO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000020874409 195235678 /nfs/dbraw/zinc/23/56/78/195235678.db2.gz QEFNBLPLZIRZCA-UHFFFAOYSA-N 1 0 489.645 5.220 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874847 195235747 /nfs/dbraw/zinc/23/57/47/195235747.db2.gz QPCVMTLQLPYGFO-UHFFFAOYSA-N 1 0 470.009 5.976 10 0 JKAERO CCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876343 195236043 /nfs/dbraw/zinc/23/60/43/195236043.db2.gz PSEKFQVMAJBKEN-UHFFFAOYSA-N 1 0 461.227 6.623 10 0 JKAERO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876338 195236112 /nfs/dbraw/zinc/23/61/12/195236112.db2.gz NVVGADWMOIXVQK-UHFFFAOYSA-N 1 0 477.226 5.860 10 0 JKAERO COc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876332 195236113 /nfs/dbraw/zinc/23/61/13/195236113.db2.gz RJVKGWOEIHRRFN-OAHLLOKOSA-N 1 0 475.210 5.612 10 0 JKAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)o1 ZINC000020875985 195236174 /nfs/dbraw/zinc/23/61/74/195236174.db2.gz WGGNWEKCTLCIKV-UHFFFAOYSA-N 1 0 484.423 5.265 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2c[nH]c3ccccc23)cc1Br ZINC000020926890 195249250 /nfs/dbraw/zinc/24/92/50/195249250.db2.gz IOIBQTACPRDGDD-UHFFFAOYSA-N 1 0 466.217 5.814 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccccc2OC)cc1Br ZINC000020926997 195249271 /nfs/dbraw/zinc/24/92/71/195249271.db2.gz STYQEQLKTCOGTG-UHFFFAOYSA-N 1 0 457.206 5.341 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccccc1OC ZINC000020929909 195251115 /nfs/dbraw/zinc/25/11/15/195251115.db2.gz GPEDUUJPJZOFEL-UHFFFAOYSA-N 1 0 457.206 5.341 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000020929944 195251230 /nfs/dbraw/zinc/25/12/30/195251230.db2.gz UCOMEASBFKMTHV-UHFFFAOYSA-N 1 0 496.070 6.640 10 0 JKAERO CC(C)N1CCN(CC[NH+]2CCC(n3cc(-c4ccc(F)cc4)c4cc(F)ccc43)CC2)C1=O ZINC000059051518 195387114 /nfs/dbraw/zinc/38/71/14/195387114.db2.gz DGRDQUUKLSYOQA-UHFFFAOYSA-N 1 0 466.576 5.369 10 0 JKAERO Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(Cl)n2C1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000059051504 195387157 /nfs/dbraw/zinc/38/71/57/195387157.db2.gz JMRNYWZQKSANQL-UHFFFAOYSA-N 1 0 497.058 6.192 10 0 JKAERO CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022463051 519048742 /nfs/dbraw/zinc/04/87/42/519048742.db2.gz DWUQCHRDSFIOAG-LJAQVGFWSA-N 1 0 492.654 6.483 10 0 in-man JKAERO CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014748339 519719459 /nfs/dbraw/zinc/71/94/59/519719459.db2.gz PHFOMWWACSVJSS-UHFFFAOYSA-N 1 0 494.639 5.108 10 0 JKAERO CC(C)c1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)cc1 ZINC000014991263 519835789 /nfs/dbraw/zinc/83/57/89/519835789.db2.gz FOWJUGDWFRTKBU-SZPZYZBQSA-N 1 0 490.644 5.289 10 0 JKAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013726972 520712220 /nfs/dbraw/zinc/71/22/20/520712220.db2.gz AXRPNVQSDREFRU-UHFFFAOYSA-N 1 0 491.253 5.986 10 0 JKAERO CCCc1cc(C[N@H+](C)C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)[nH]n1 ZINC000012246092 521363522 /nfs/dbraw/zinc/36/35/22/521363522.db2.gz NVRBVEAMWCZPFY-UHFFFAOYSA-N 1 0 480.056 5.298 10 0 JKAERO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1 ZINC000013581280 521696325 /nfs/dbraw/zinc/69/63/25/521696325.db2.gz WACZZEOIDRYYDD-QGZVFWFLSA-N 1 0 487.431 5.398 10 0 JKAERO COc1cc(/C=C/C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)ccc1O ZINC000014990540 521939495 /nfs/dbraw/zinc/93/94/95/521939495.db2.gz PHBOMFWCYYKCOR-GQCTYLIASA-N 1 0 492.623 6.121 10 0 JKAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](CCC4=C(C)CCCC4(C)C)CC[C@@H]32)cc(OC)c1OC ZINC000014967434 522366831 /nfs/dbraw/zinc/36/68/31/522366831.db2.gz XNCTUDKTWYTEOH-VWNXMTODSA-N 1 0 484.681 5.442 10 0 JKAERO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000012333576 522954280 /nfs/dbraw/zinc/95/42/80/522954280.db2.gz WGSQUPMKYGHLKC-VWLOTQADSA-N 1 0 486.612 5.021 10 0 JKAERO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000014985197 523189067 /nfs/dbraw/zinc/18/90/67/523189067.db2.gz PMHQQHIVEYGCTL-VWLOTQADSA-N 1 0 464.631 5.082 10 0 JKAERO COc1ccc(CCN2C(=O)N(C)C(=O)C23CC[NH+](Cc2cccc(-c4ccccc4C)c2)CC3)cc1 ZINC000014746457 523945411 /nfs/dbraw/zinc/94/54/11/523945411.db2.gz PRABWXCSKLYVBD-UHFFFAOYSA-N 1 0 497.639 5.142 10 0 JKAERO CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3nccnc23)CC1 ZINC000012217187 523955732 /nfs/dbraw/zinc/95/57/32/523955732.db2.gz YMBVZSHSZICROJ-SANMLTNESA-N 1 0 488.632 5.426 10 0 JKAERO COc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 ZINC000014990224 524029160 /nfs/dbraw/zinc/02/91/60/524029160.db2.gz WKMPKFCZXKWLME-DEOSSOPVSA-N 1 0 450.586 5.902 10 0 JKAERO COc1ccc(F)c(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 ZINC000014957329 524271699 /nfs/dbraw/zinc/27/16/99/524271699.db2.gz VBLNMNBJFHUMQI-HHHXNRCGSA-N 1 0 482.571 5.470 10 0 JKAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)Nc5ccc(F)c(F)c5)cc4c3)CC2)o1 ZINC000014981764 524439801 /nfs/dbraw/zinc/43/98/01/524439801.db2.gz DWOFELNNDHUISR-UHFFFAOYSA-N 1 0 466.484 5.348 10 0 JKAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](C[C@@H]5CC=CCC5)CC4)ccc3o2)cc1OC ZINC000012204961 524629402 /nfs/dbraw/zinc/62/94/02/524629402.db2.gz KMBQZVUMEQSPTD-HXUWFJFHSA-N 1 0 490.600 5.342 10 0 JKAERO Cc1ccc(NC(=O)Cn2cc(-c3nnc(C[NH+]4CCCCC4)o3)c3ccccc32)c(Cl)c1 ZINC000021707550 525103828 /nfs/dbraw/zinc/10/38/28/525103828.db2.gz KKPUXACYPWNOTJ-UHFFFAOYSA-N 1 0 463.969 5.278 10 0 JKAERO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc2ccccc21 ZINC000046055824 525209284 /nfs/dbraw/zinc/20/92/84/525209284.db2.gz BGYGCSAROMUKRD-SANMLTNESA-N 1 0 493.695 6.348 10 0 JKAERO O[C@H](C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000020476841 526276414 /nfs/dbraw/zinc/27/64/14/526276414.db2.gz DUKLYTLLJYRJLI-OAQYLSRUSA-N 1 0 491.223 5.614 10 0 JKAERO O=C(c1cc2cc(C3(O)CC[NH+](Cc4cccc(F)c4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000012471075 526636107 /nfs/dbraw/zinc/63/61/07/526636107.db2.gz QHCSTIQCYBOUSC-UHFFFAOYSA-N 1 0 484.571 5.254 10 0 JKAERO O=C(c1nc2ccccc2s1)N1CCC(Oc2ccc(C[NH+]3CCCCCCC3)cc2)CC1 ZINC000014967873 526917668 /nfs/dbraw/zinc/91/76/68/526917668.db2.gz VHVDWWYSDTWOTG-UHFFFAOYSA-N 1 0 463.647 5.746 10 0 JKAERO O=C(Nc1ccc(N2CCC([NH2+]CC[C@@H](c3ccco3)c3ccccc3)CC2)cc1)c1cnccn1 ZINC000014984044 527220824 /nfs/dbraw/zinc/22/08/24/527220824.db2.gz KEZUMTKBEKQYLW-AREMUKBSSA-N 1 0 481.600 5.103 10 0 JKAERO O=c1[nH]c2ccccc2cc1C[NH+]1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 ZINC000014991109 527444647 /nfs/dbraw/zinc/44/46/47/527444647.db2.gz UNUPWZHSJWZDIG-UHFFFAOYSA-N 1 0 473.580 5.427 10 0 JKAERO O[C@@H](C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000020476839 527653536 /nfs/dbraw/zinc/65/35/36/527653536.db2.gz DUKLYTLLJYRJLI-NRFANRHFSA-N 1 0 491.223 5.614 10 0 JKAERO FC(F)(F)c1cccc(-c2cncnc2C2CC[NH+](Cc3nc4ccccc4s3)CC2)c1 ZINC000014990109 527684461 /nfs/dbraw/zinc/68/44/61/527684461.db2.gz HOEIJXOEQKPNIA-UHFFFAOYSA-N 1 0 454.521 6.152 10 0 JKAERO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014990871 527691835 /nfs/dbraw/zinc/69/18/35/527691835.db2.gz GIFJEYHLANNEAF-LJAQVGFWSA-N 1 0 483.660 5.114 10 0 JKAERO Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 ZINC000014967622 527691860 /nfs/dbraw/zinc/69/18/60/527691860.db2.gz OCMVEVOGZHNYNI-LJAQVGFWSA-N 1 0 496.655 5.584 10 0 JKAERO CC1(C)CC(N(Cc2ccc(F)cc2)C(=S)Nc2ccccc2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000005945259 554497168 /nfs/dbraw/zinc/49/71/68/554497168.db2.gz JOJJDCTZEDEZQP-UHFFFAOYSA-N 1 0 467.576 6.353 10 0 JKAERO CC1(C)CC(N(Cc2ccncc2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC(C)(C)[NH2+]1 ZINC000005945400 554497234 /nfs/dbraw/zinc/49/72/34/554497234.db2.gz LOJABKBWESEBDR-UHFFFAOYSA-N 1 0 485.019 6.262 10 0 JKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731883 555468972 /nfs/dbraw/zinc/46/89/72/555468972.db2.gz CNZVSPTYQYSMFQ-RCZVLFRGSA-N 1 0 459.590 5.064 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccccc1F ZINC000013718839 555595062 /nfs/dbraw/zinc/59/50/62/555595062.db2.gz JYHAUPAZXNUAQN-UHFFFAOYSA-N 1 0 488.397 5.907 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000013719725 555595661 /nfs/dbraw/zinc/59/56/61/555595661.db2.gz VJRDGZIVWWHKLW-UHFFFAOYSA-N 1 0 454.380 5.472 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000013719674 555595670 /nfs/dbraw/zinc/59/56/70/555595670.db2.gz CDWQRWOVNOMGDZ-UHFFFAOYSA-N 1 0 484.862 6.377 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013720276 555595942 /nfs/dbraw/zinc/59/59/42/555595942.db2.gz CPGHGLOFJUHAME-UHFFFAOYSA-N 1 0 476.798 5.989 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013720172 555596007 /nfs/dbraw/zinc/59/60/07/555596007.db2.gz WTKHTXZOEHOUPC-UHFFFAOYSA-N 1 0 485.260 6.087 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013721010 555596537 /nfs/dbraw/zinc/59/65/37/555596537.db2.gz MFYDTKMPRMYPNX-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000013721045 555596576 /nfs/dbraw/zinc/59/65/76/555596576.db2.gz KWYSQUHUGMYRPQ-UHFFFAOYSA-N 1 0 465.218 6.667 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013721064 555596601 /nfs/dbraw/zinc/59/66/01/555596601.db2.gz ZPUPJJHHAUFWHJ-UHFFFAOYSA-N 1 0 492.816 6.552 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000013721054 555596623 /nfs/dbraw/zinc/59/66/23/555596623.db2.gz RUTYAPMNDRKOAI-UHFFFAOYSA-N 1 0 499.663 7.321 10 0 JKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013721605 555597241 /nfs/dbraw/zinc/59/72/41/555597241.db2.gz VFYBJBKCKFICJJ-UHFFFAOYSA-N 1 0 491.253 6.248 10 0 JKAERO CC(C)OCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013722122 555597753 /nfs/dbraw/zinc/59/77/53/555597753.db2.gz GYAMKOCMZPAESI-UHFFFAOYSA-N 1 0 471.233 5.695 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1F ZINC000013722961 555598421 /nfs/dbraw/zinc/59/84/21/555598421.db2.gz UKLZRBVBXBITEE-UHFFFAOYSA-N 1 0 468.783 6.706 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000013722936 555598426 /nfs/dbraw/zinc/59/84/26/555598426.db2.gz BPMICFLUDTVYJP-UHFFFAOYSA-N 1 0 499.265 7.610 10 0 JKAERO Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722967 555598473 /nfs/dbraw/zinc/59/84/73/555598473.db2.gz GTGCUZQLBONBGO-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1c(F)cccc1Cl ZINC000013723092 555598519 /nfs/dbraw/zinc/59/85/19/555598519.db2.gz VZINLBDMWIVGOK-UHFFFAOYSA-N 1 0 468.783 6.706 10 0 JKAERO Cc1c(C[NH2+]CCc2ccc(Cl)cc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013723308 555598766 /nfs/dbraw/zinc/59/87/66/555598766.db2.gz BJWNWUBZBJQLJI-UHFFFAOYSA-N 1 0 492.277 7.944 10 0 JKAERO Cc1ccc(COc2c(Cl)cc(Cl)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723222 555598801 /nfs/dbraw/zinc/59/88/01/555598801.db2.gz BSDVYKNFGXXHKT-UHFFFAOYSA-N 1 0 469.239 7.520 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1F ZINC000013723630 555599062 /nfs/dbraw/zinc/59/90/62/555599062.db2.gz PQOIGZGVUCUOBR-UHFFFAOYSA-N 1 0 462.403 6.546 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013723591 555599067 /nfs/dbraw/zinc/59/90/67/555599067.db2.gz HAWYVXFIIPYXNK-UHFFFAOYSA-N 1 0 478.858 7.060 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013723942 555599443 /nfs/dbraw/zinc/59/94/43/555599443.db2.gz ZMMBBPXWDVKHQG-UHFFFAOYSA-N 1 0 458.440 6.715 10 0 JKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013725436 555600024 /nfs/dbraw/zinc/60/00/24/555600024.db2.gz KVEAJMXIYGOPDB-FQEVSTJZSA-N 1 0 464.436 7.837 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000013725362 555600037 /nfs/dbraw/zinc/60/00/37/555600037.db2.gz SRYUNAPUAYUZGF-SFHVURJKSA-N 1 0 488.853 6.801 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013725767 555600255 /nfs/dbraw/zinc/60/02/55/555600255.db2.gz RUUTXLKAONYSFK-GOSISDBHSA-N 1 0 492.874 7.735 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000013725718 555600306 /nfs/dbraw/zinc/60/03/06/555600306.db2.gz FUTIWGNHCDWGGH-LJQANCHMSA-N 1 0 486.425 6.677 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013725689 555600313 /nfs/dbraw/zinc/60/03/13/555600313.db2.gz NKCWNFFESBNIMZ-IBGZPJMESA-N 1 0 486.425 6.677 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000013725714 555600370 /nfs/dbraw/zinc/60/03/70/555600370.db2.gz FUTIWGNHCDWGGH-IBGZPJMESA-N 1 0 486.425 6.677 10 0 JKAERO Cc1c(C[NH2+][C@H](C)CCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013726665 555600998 /nfs/dbraw/zinc/60/09/98/555600998.db2.gz HMTJKRZJPMCTQU-LJQANCHMSA-N 1 0 451.441 7.416 10 0 JKAERO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729697 555602880 /nfs/dbraw/zinc/60/28/80/555602880.db2.gz RBHQPXFGNRULFY-WXIHSGNDSA-N 1 0 459.594 5.302 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730097 555603158 /nfs/dbraw/zinc/60/31/58/555603158.db2.gz HZMHIFUJJGZIFC-UHFFFAOYSA-N 1 0 460.401 6.312 10 0 JKAERO Brc1ccc(-c2ccc(C[NH2+]C3C4CC5CC(C4)CC3C5)o2)c(Br)c1 ZINC000013730619 555603417 /nfs/dbraw/zinc/60/34/17/555603417.db2.gz OAIOTPZPRFLQLJ-UHFFFAOYSA-N 1 0 465.229 6.386 10 0 JKAERO Brc1ccc(-c2ccc(C[NH2+]Cc3ccc4c(c3)OCO4)o2)c(Br)c1 ZINC000013730696 555603461 /nfs/dbraw/zinc/60/34/61/555603461.db2.gz GURSXHBEKBBILK-UHFFFAOYSA-N 1 0 465.141 5.490 10 0 JKAERO CCOc1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1Cl ZINC000013731716 555603694 /nfs/dbraw/zinc/60/36/94/555603694.db2.gz MPJJEWNLNLIVSC-UHFFFAOYSA-N 1 0 460.445 7.030 10 0 JKAERO Cc1c(C[NH2+]C2C3CC4CC(C3)CC2C4)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315485 555682254 /nfs/dbraw/zinc/68/22/54/555682254.db2.gz JHEDULRKSRIHBV-UHFFFAOYSA-N 1 0 453.457 7.219 10 0 JKAERO CCOc1ccc(CN(CCc2ccccc2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000020176465 555682279 /nfs/dbraw/zinc/68/22/79/555682279.db2.gz VJAZMQIERLEJHF-UHFFFAOYSA-N 1 0 453.696 5.314 10 0 JKAERO CCN1c2ccccc2SC1=CC1=CC(=Cc2c3ccc(C)cc3cc[n+]2CC)CC(C)(C)C1 ZINC000020191053 555692105 /nfs/dbraw/zinc/69/21/05/555692105.db2.gz ZMIZBGUTQFYTEQ-UHFFFAOYSA-N 1 0 467.702 7.994 10 0 JKAERO Brc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccccc1 ZINC000010435765 555709897 /nfs/dbraw/zinc/70/98/97/555709897.db2.gz TZMQYRYASXIVPG-UHFFFAOYSA-N 1 0 481.272 6.993 10 0 JKAERO COc1cc(Br)cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1 ZINC000010436540 555709945 /nfs/dbraw/zinc/70/99/45/555709945.db2.gz GOQWTNOHPCBAEI-UHFFFAOYSA-N 1 0 456.424 6.095 10 0 JKAERO COc1cc(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccccc1 ZINC000010436605 555710233 /nfs/dbraw/zinc/71/02/33/555710233.db2.gz RAYSZCCUMWHOMO-WXIHSGNDSA-N 1 0 484.478 6.875 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cc(Br)cc(OC)c2OCc2ccccc2)cc1 ZINC000010475196 555718835 /nfs/dbraw/zinc/71/88/35/555718835.db2.gz UPGBTZPFOCAJCQ-UHFFFAOYSA-N 1 0 456.380 5.378 10 0 JKAERO Fc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475217 555718877 /nfs/dbraw/zinc/71/88/77/555718877.db2.gz HSAJLZZQORIKJV-UHFFFAOYSA-N 1 0 479.187 6.220 10 0 JKAERO Brc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccccc1 ZINC000010474493 555718927 /nfs/dbraw/zinc/71/89/27/555718927.db2.gz IKUNMEWJMVGRRY-MRXNPFEDSA-N 1 0 455.190 5.059 10 0 JKAERO Clc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475427 555719133 /nfs/dbraw/zinc/71/91/33/555719133.db2.gz NMFRLVNDDIUVPZ-UHFFFAOYSA-N 1 0 466.010 5.167 10 0 JKAERO COc1ccc(Cl)c(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000020568195 555821345 /nfs/dbraw/zinc/82/13/45/555821345.db2.gz OPMLYCAUILUEPG-UHFFFAOYSA-N 1 0 464.050 5.996 10 0 JKAERO CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014540962 555831438 /nfs/dbraw/zinc/83/14/38/555831438.db2.gz BOFZGCPGPMHMQT-WIOPSUGQSA-N 1 0 498.589 6.148 10 0 JKAERO COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2C[NH2+][C@H]2CCOC(C)(C)C2)c1 ZINC000011912915 555862274 /nfs/dbraw/zinc/86/22/74/555862274.db2.gz LVTHHMGQUVGKRG-IBGZPJMESA-N 1 0 452.620 5.688 10 0 JKAERO O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1 ZINC000012135954 555913458 /nfs/dbraw/zinc/91/34/58/555913458.db2.gz GECMDXZHFBPAFP-HNQUOIGGSA-N 1 0 476.960 5.928 10 0 JKAERO O=C1CC[C@@H]2C[N@H+](Cc3cc(F)ccc3F)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012149384 555921361 /nfs/dbraw/zinc/92/13/61/555921361.db2.gz UUCGQPXVMMJMTF-GIGWZHCTSA-N 1 0 474.595 6.000 10 0 JKAERO CC[C@H](C)[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 ZINC000012151860 555925202 /nfs/dbraw/zinc/92/52/02/555925202.db2.gz MDLDXJZTORIBKB-FQEVSTJZSA-N 1 0 471.601 5.335 10 0 JKAERO Cc1ccc(O)c(NCCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022442999 555930580 /nfs/dbraw/zinc/93/05/80/555930580.db2.gz NVYQVXULNKIDMV-UHFFFAOYSA-N 1 0 451.561 5.188 10 0 JKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936026 555988524 /nfs/dbraw/zinc/98/85/24/555988524.db2.gz KHPSKGZHKKYQHO-GOSISDBHSA-N 1 0 467.835 5.264 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936170 555988758 /nfs/dbraw/zinc/98/87/58/555988758.db2.gz GSPGGCJEAMCHDK-FQEVSTJZSA-N 1 0 481.862 5.654 10 0 JKAERO O=C(Nc1ccccc1-c1cn2c(C[N@H+]3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1 ZINC000029043608 556345714 /nfs/dbraw/zinc/34/57/14/556345714.db2.gz MUFSINOSQBMSLE-JOCHJYFZSA-N 1 0 468.582 5.035 10 0 JKAERO CC(C)CN1C[C@@H]([NH2+]Cc2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NCCc1ccccc1F ZINC000032581973 556447075 /nfs/dbraw/zinc/44/70/75/556447075.db2.gz RAQWNJNOAFGKKF-SVEHJYQDSA-N 1 0 489.635 5.165 10 0 JKAERO COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)[N@H+]3CO1 ZINC000056871435 560083182 /nfs/dbraw/zinc/08/31/82/560083182.db2.gz YODZWLPSGSZPHZ-NGSHPTGOSA-N 1 0 479.617 5.238 10 0 biogenic,in-vitro JKAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5cc6ccccc6[nH]5)CC4)ccc3o2)cc1 ZINC000012278690 562959423 /nfs/dbraw/zinc/95/94/23/562959423.db2.gz KFKNPXOZSMLDPB-UHFFFAOYSA-N 1 0 495.579 5.659 10 0 JKAERO O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000013451366 562964756 /nfs/dbraw/zinc/96/47/56/562964756.db2.gz JLERVPBPJHKRBJ-UHFFFAOYSA-N 1 0 459.567 5.685 10 0 in-vivo JKAERO O[C@H](CCC[N@@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026177015 563023517 /nfs/dbraw/zinc/02/35/17/563023517.db2.gz HVWWOIDJLSKQLV-WYMJOSIYSA-N 1 0 452.520 5.927 10 0 JKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH3+])cc1 ZINC000028823368 563081655 /nfs/dbraw/zinc/08/16/55/563081655.db2.gz KVRQWUWJYMIXAY-UHFFFAOYSA-N 1 0 491.680 5.866 10 0 JKAERO Fc1ccc([C@H](c2ccccc2)c2ccc(OCC[NH+]3CCCCCC3)c3ccccc32)cc1 ZINC000028956051 563088301 /nfs/dbraw/zinc/08/83/01/563088301.db2.gz PWHFKFMOMJNRRP-HKBQPEDESA-N 1 0 453.601 7.414 10 0 JKAERO Clc1ccc([C@@H](c2ccccc2)c2ccc(OCC[NH+]3CCCCCC3)c3ccccc32)cc1 ZINC000028955554 563088306 /nfs/dbraw/zinc/08/83/06/563088306.db2.gz TZSCVDWKSYAOPO-WJOKGBTCSA-N 1 0 470.056 7.928 10 0 JKAERO CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000029042667 563091977 /nfs/dbraw/zinc/09/19/77/563091977.db2.gz HXWCQEQIPYCSAM-QPPBQGQZSA-N 1 0 460.449 5.300 10 0 JKAERO O=C(NCC[NH+]1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2 ZINC000034744243 563114870 /nfs/dbraw/zinc/11/48/70/563114870.db2.gz RDSVSQIQTVEKQT-JWGURIENSA-N 1 0 456.011 5.031 10 0 JKAERO COC(=O)c1sc2nc(C[N@H+](C)Cc3cccs3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064053711 569616155 /nfs/dbraw/zinc/61/61/55/569616155.db2.gz SAOOVJWSUGKAPR-UHFFFAOYSA-N 1 0 479.627 5.646 10 0 JKAERO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)nc1)c1ccccc1F ZINC000034681718 569643501 /nfs/dbraw/zinc/64/35/01/569643501.db2.gz LLWVWOQDJFIIJK-UHFFFAOYSA-N 1 0 472.486 5.204 10 0 JKAERO COc1ccc(O[C@H](CCN2CC[NH+](Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728312 569653142 /nfs/dbraw/zinc/65/31/42/569653142.db2.gz SXLSUCFWKWWTNX-GDLZYMKVSA-N 1 0 476.617 5.040 10 0 JKAERO C[NH+](C)CCN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2F)n2nc(-c3ccccc3)cc2n1 ZINC000034832775 569664594 /nfs/dbraw/zinc/66/45/94/569664594.db2.gz ZEQXFJBWTMBPBH-UHFFFAOYSA-N 1 0 493.586 5.406 10 0 JKAERO CCC[N@@H+]1CCc2c(c(CN(C(=O)c3cccc(F)c3)C3CC3)nn2-c2cccc(Cl)c2)C1 ZINC000095545157 569726923 /nfs/dbraw/zinc/72/69/23/569726923.db2.gz MAEMTAHASCPKKT-UHFFFAOYSA-N 1 0 466.988 5.238 10 0 JKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257680 570060767 /nfs/dbraw/zinc/06/07/67/570060767.db2.gz CNZVSPTYQYSMFQ-DHLKQENFSA-N 1 0 459.590 5.064 10 0 JKAERO CCCCCCCCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@H](O)c2ccccc2)C3)cc1 ZINC000256066666 717174615 /nfs/dbraw/zinc/17/46/15/717174615.db2.gz GDPCJBDQDZKAQU-UNOUFDOVSA-N 1 0 478.697 6.506 10 0 JKAERO CC(=O)Nc1cc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1 ZINC000002923134 194170365 /nfs/dbraw/zinc/17/03/65/194170365.db2.gz DBROTJYFRRIPGP-UHFFFAOYSA-N 1 0 473.642 5.283 10 0 JKAERO Cc1oc(-c2cccc(Br)c2)nc1C[NH+]1CCC(C(=O)NCCc2ccc(C)cc2)CC1 ZINC000003029634 194212482 /nfs/dbraw/zinc/21/24/82/194212482.db2.gz RWYATZXEMZQZPS-UHFFFAOYSA-N 1 0 496.449 5.292 10 0 JKAERO CC1(C)CC(N(Cc2ccncc2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C)(C)[NH2+]1 ZINC000005945405 194409162 /nfs/dbraw/zinc/40/91/62/194409162.db2.gz RNONCIBAVNFLMB-UHFFFAOYSA-N 1 0 485.019 6.262 10 0 JKAERO Cc1nc2cc(-c3ccccc3)nn2c(C)c1CCC(=O)Nc1ccc(C[NH+]2CCCC2)cc1 ZINC000009609278 194811938 /nfs/dbraw/zinc/81/19/38/194811938.db2.gz GFKAOPQBFNCKKN-UHFFFAOYSA-N 1 0 453.590 5.180 10 0 JKAERO COc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873883 195235373 /nfs/dbraw/zinc/23/53/73/195235373.db2.gz WOGBXHSANGGISE-JOCHJYFZSA-N 1 0 456.380 5.168 10 0 JKAERO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874675 195235654 /nfs/dbraw/zinc/23/56/54/195235654.db2.gz DXHSMZAAYLBCBB-UHFFFAOYSA-N 1 0 484.478 6.794 10 0 JKAERO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874764 195235674 /nfs/dbraw/zinc/23/56/74/195235674.db2.gz IVUCCBLBWKRQMS-UHFFFAOYSA-N 1 0 493.445 6.549 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874792 195235716 /nfs/dbraw/zinc/23/57/16/195235716.db2.gz DODGLDWLEFCZLY-UHFFFAOYSA-N 1 0 470.407 6.034 10 0 JKAERO Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000020875207 195235963 /nfs/dbraw/zinc/23/59/63/195235963.db2.gz BWXFXVIUUPRGBV-UHFFFAOYSA-N 1 0 480.037 5.475 10 0 JKAERO COc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876324 195235992 /nfs/dbraw/zinc/23/59/92/195235992.db2.gz KDFVQFSHPLTXSP-UHFFFAOYSA-N 1 0 482.205 6.028 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cccc(OC)c2OCc2ccc(F)cc2Cl)cc1OC ZINC000020876203 195236037 /nfs/dbraw/zinc/23/60/37/195236037.db2.gz MZDMNVQHVIHDAR-UHFFFAOYSA-N 1 0 459.945 5.416 10 0 JKAERO COc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875061 195236062 /nfs/dbraw/zinc/23/60/62/195236062.db2.gz UZTBSRBODWKNTC-UHFFFAOYSA-N 1 0 496.036 5.094 10 0 JKAERO C[C@]12CC3CC([NH2+]Cc4ccc(OCc5ccc(Cl)cc5)c(Br)c4)(C1)C[C@@](C)(C3)C2 ZINC000020876416 195236191 /nfs/dbraw/zinc/23/61/91/195236191.db2.gz JAGUXANTGBQPBW-FMLGTGLNSA-N 1 0 488.897 7.520 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1Br ZINC000020926664 195249226 /nfs/dbraw/zinc/24/92/26/195249226.db2.gz OSOANQUAOWTRGH-UHFFFAOYSA-N 1 0 457.250 6.059 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1Br ZINC000020926775 195249375 /nfs/dbraw/zinc/24/93/75/195249375.db2.gz SJMBGLODQBMMRC-UHFFFAOYSA-N 1 0 487.232 5.350 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)CCc1ccccc1 ZINC000020929962 195251122 /nfs/dbraw/zinc/25/11/22/195251122.db2.gz RAXWFJHFRPRTPH-HNNXBMFYSA-N 1 0 455.234 6.111 10 0 JKAERO C[C@]12CC3CC([NH2+]Cc4ccc(-c5ccc(Br)cc5Br)o4)(C1)C[C@@](C)(C3)C2 ZINC000013730625 518185633 /nfs/dbraw/zinc/18/56/33/518185633.db2.gz LNHCRGIMTNACQB-TURSSXEVSA-N 1 0 493.283 7.310 10 0 JKAERO CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccccc1-c1ccco1)CC2 ZINC000014750585 519653068 /nfs/dbraw/zinc/65/30/68/519653068.db2.gz XUWJLHFZLRFCSW-UHFFFAOYSA-N 1 0 486.616 5.187 10 0 JKAERO CC(C)[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305022 519823226 /nfs/dbraw/zinc/82/32/26/519823226.db2.gz LUTKLDWZCRQZSO-XUZZJYLKSA-N 1 0 484.040 5.531 10 0 JKAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccccc1Cl ZINC000013726962 520711115 /nfs/dbraw/zinc/71/11/15/520711115.db2.gz VLQBWVPSYNBMLG-UHFFFAOYSA-N 1 0 456.808 5.332 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013726544 520726534 /nfs/dbraw/zinc/72/65/34/520726534.db2.gz DCNMWJUHPUVWNH-NRFANRHFSA-N 1 0 482.462 6.846 10 0 JKAERO CCOc1ccccc1C[NH+]1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014957535 521481496 /nfs/dbraw/zinc/48/14/96/521481496.db2.gz WLHWVCFXNAWMDG-LJAQVGFWSA-N 1 0 483.656 5.608 10 0 JKAERO C[N@H+](CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1 ZINC000012338189 522952251 /nfs/dbraw/zinc/95/22/51/522952251.db2.gz XIEXEFNHGSHWDF-UHFFFAOYSA-N 1 0 494.639 5.230 10 0 JKAERO CN(Cc1ccc2ncccc2c1)C(=O)c1cc2cc(C3(O)CC[NH+](CC(C)(C)C)CC3)ccc2o1 ZINC000014983274 523284235 /nfs/dbraw/zinc/28/42/35/523284235.db2.gz HLHVBGZQVIJVIN-UHFFFAOYSA-N 1 0 485.628 5.583 10 0 JKAERO CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3nccnc23)CC1 ZINC000012217188 523956978 /nfs/dbraw/zinc/95/69/78/523956978.db2.gz YMBVZSHSZICROJ-AREMUKBSSA-N 1 0 488.632 5.426 10 0 JKAERO Cc1ccc(C)c(C[NH+]2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)c1 ZINC000012247039 524102014 /nfs/dbraw/zinc/10/20/14/524102014.db2.gz BNUUXVQXYOOTDG-UHFFFAOYSA-N 1 0 497.639 5.243 10 0 JKAERO Cc1ccc(CNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(C)c3)CC2)o1 ZINC000046055902 524496414 /nfs/dbraw/zinc/49/64/14/524496414.db2.gz ALULCVVAZZKJQC-UHFFFAOYSA-N 1 0 455.602 5.428 10 0 JKAERO COc1ccc(OC)c(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450371 524828434 /nfs/dbraw/zinc/82/84/34/524828434.db2.gz KLVCDZGASYFDFL-HSZRJFAPSA-N 1 0 480.612 5.911 10 0 JKAERO Cc1ccc([C@@H](C)CC[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)o1 ZINC000014536707 525680876 /nfs/dbraw/zinc/68/08/76/525680876.db2.gz WUECYUKWPQBZIL-NRFANRHFSA-N 1 0 477.649 5.004 10 0 JKAERO O=C(C1CCCCC1)N1CCC(Oc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014998035 526298628 /nfs/dbraw/zinc/29/86/28/526298628.db2.gz PBPVEWWBRQDUFA-UHFFFAOYSA-N 1 0 474.689 6.091 10 0 JKAERO COc1ccccc1CN(C(=S)Nc1ccccc1C(F)(F)F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000005945319 554497290 /nfs/dbraw/zinc/49/72/90/554497290.db2.gz VXILAQKGUARGCE-UHFFFAOYSA-N 1 0 479.612 6.222 10 0 JKAERO CCOc1ccccc1CN(C(=S)Nc1cc(C)ccc1C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000005949483 554498563 /nfs/dbraw/zinc/49/85/63/554498563.db2.gz URVSZNQWYRKPSH-UHFFFAOYSA-N 1 0 453.696 6.210 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000013718641 555594721 /nfs/dbraw/zinc/59/47/21/555594721.db2.gz ZPXUBVXSJJPHKJ-UHFFFAOYSA-N 1 0 456.380 5.378 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccccc1 ZINC000013718772 555594982 /nfs/dbraw/zinc/59/49/82/555594982.db2.gz LCPDQZBLGHJLMC-UHFFFAOYSA-N 1 0 470.407 5.768 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccccc1Cl ZINC000013718859 555595080 /nfs/dbraw/zinc/59/50/80/555595080.db2.gz ALVXEMVKRMKMOR-UHFFFAOYSA-N 1 0 460.401 6.312 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013719312 555595349 /nfs/dbraw/zinc/59/53/49/555595349.db2.gz JRMJKTBJNVOJBV-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013719442 555595415 /nfs/dbraw/zinc/59/54/15/555595415.db2.gz DIEBVXPIQFCCKV-UHFFFAOYSA-N 1 0 465.185 5.813 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000013719701 555595650 /nfs/dbraw/zinc/59/56/50/555595650.db2.gz WYUMATYQADJOBR-UHFFFAOYSA-N 1 0 468.407 5.862 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000013719649 555595656 /nfs/dbraw/zinc/59/56/56/555595656.db2.gz BMTPXEUOEDGGCP-UHFFFAOYSA-N 1 0 450.417 5.723 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccccc1F ZINC000013720419 555595996 /nfs/dbraw/zinc/59/59/96/555595996.db2.gz GUXNPYDWBGNTCF-UHFFFAOYSA-N 1 0 474.370 5.864 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013720930 555596619 /nfs/dbraw/zinc/59/66/19/555596619.db2.gz BBDAZDRTFQEKPQ-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013721255 555596840 /nfs/dbraw/zinc/59/68/40/555596840.db2.gz SLKFYGHXWUZKPF-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000013721602 555597157 /nfs/dbraw/zinc/59/71/57/555597157.db2.gz OJIVRLNYVZRTJC-UHFFFAOYSA-N 1 0 456.808 5.595 10 0 JKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013721600 555597168 /nfs/dbraw/zinc/59/71/68/555597168.db2.gz AYHHTDYWIBSNII-UHFFFAOYSA-N 1 0 456.808 5.595 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccccc1 ZINC000013722787 555598118 /nfs/dbraw/zinc/59/81/18/555598118.db2.gz CWTBDNQEPWTYGP-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013722799 555598172 /nfs/dbraw/zinc/59/81/72/555598172.db2.gz UMJOQOIEDSWVSO-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1cccc(Cl)c1 ZINC000013723098 555598431 /nfs/dbraw/zinc/59/84/31/555598431.db2.gz NENVKMQWYWYWBA-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO Fc1ccccc1COc1ccc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000013722920 555598529 /nfs/dbraw/zinc/59/85/29/555598529.db2.gz IPBKRQPYOKKWFC-UHFFFAOYSA-N 1 0 483.208 6.806 10 0 JKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723225 555598743 /nfs/dbraw/zinc/59/87/43/555598743.db2.gz LFJUNYZHWQGZAD-UHFFFAOYSA-N 1 0 450.409 7.366 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1Oc1nnnn1-c1ccccc1 ZINC000013723381 555598817 /nfs/dbraw/zinc/59/88/17/555598817.db2.gz LJULSACNBACEOD-UHFFFAOYSA-N 1 0 484.387 5.492 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013723418 555599058 /nfs/dbraw/zinc/59/90/58/555599058.db2.gz HYGGLPIRBGZQRY-UHFFFAOYSA-N 1 0 473.400 5.660 10 0 JKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013723477 555599094 /nfs/dbraw/zinc/59/90/94/555599094.db2.gz YEQKGHHUJOTKCG-UHFFFAOYSA-N 1 0 464.831 6.670 10 0 JKAERO COc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013724124 555599364 /nfs/dbraw/zinc/59/93/64/555599364.db2.gz DVAWQQYYXXHQNJ-UHFFFAOYSA-N 1 0 461.227 6.479 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013725726 555600261 /nfs/dbraw/zinc/60/02/61/555600261.db2.gz XYXBUHNVOJLBSX-GOSISDBHSA-N 1 0 472.398 6.287 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013725762 555600275 /nfs/dbraw/zinc/60/02/75/555600275.db2.gz RUUTXLKAONYSFK-SFHVURJKSA-N 1 0 492.874 7.735 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013725754 555600298 /nfs/dbraw/zinc/60/02/98/555600298.db2.gz LVXDOSSSSASKPQ-IBGZPJMESA-N 1 0 458.429 7.082 10 0 JKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013725617 555600344 /nfs/dbraw/zinc/60/03/44/555600344.db2.gz UHVWQZUVWDVUMT-SFHVURJKSA-N 1 0 458.827 6.792 10 0 JKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725665 555600351 /nfs/dbraw/zinc/60/03/51/555600351.db2.gz CPKQBYAWXYDERA-KRWDZBQOSA-N 1 0 493.272 7.446 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000013725603 555600374 /nfs/dbraw/zinc/60/03/74/555600374.db2.gz WACZIKTUWOYBBK-HXUWFJFHSA-N 1 0 468.435 6.538 10 0 JKAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013726871 555600976 /nfs/dbraw/zinc/60/09/76/555600976.db2.gz ZRRGOKHIJNWRLD-UHFFFAOYSA-N 1 0 477.226 5.596 10 0 JKAERO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCCn2ccnc2)c(Cl)c1 ZINC000010314025 555679135 /nfs/dbraw/zinc/67/91/35/555679135.db2.gz BMIKWNVLEOKGCD-UHFFFAOYSA-N 1 0 469.210 5.711 10 0 JKAERO CCOc1ccccc1CN(C(=S)Nc1cccc(Cl)c1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000020190112 555691110 /nfs/dbraw/zinc/69/11/10/555691110.db2.gz QXNYOYWLUBYCRE-UHFFFAOYSA-N 1 0 460.087 6.247 10 0 JKAERO COc1cc(Br)cc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1OCc1ccccc1 ZINC000010436587 555709939 /nfs/dbraw/zinc/70/99/39/555709939.db2.gz SUIYPWFHYDTUCN-UHFFFAOYSA-N 1 0 456.424 5.951 10 0 JKAERO Brc1cc(C[NH2+]C2CCCCC2)cc(Br)c1OCc1ccccc1 ZINC000010435761 555709967 /nfs/dbraw/zinc/70/99/67/555709967.db2.gz KAJZQYNRVVIJBQ-UHFFFAOYSA-N 1 0 453.218 6.213 10 0 JKAERO C[C@@H]([NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000010473927 555718501 /nfs/dbraw/zinc/71/85/01/555718501.db2.gz ANNOKBFRRVINMH-MRXNPFEDSA-N 1 0 475.224 6.641 10 0 JKAERO C[C@H]([NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000010473921 555718535 /nfs/dbraw/zinc/71/85/35/555718535.db2.gz ANNOKBFRRVINMH-INIZCTEOSA-N 1 0 475.224 6.641 10 0 JKAERO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474849 555718904 /nfs/dbraw/zinc/71/89/04/555718904.db2.gz IPMNDNLDDKECJJ-UHFFFAOYSA-N 1 0 455.234 6.461 10 0 JKAERO Cc1ccc([C@H](C)CC[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)o1 ZINC000014536706 555826137 /nfs/dbraw/zinc/82/61/37/555826137.db2.gz WUECYUKWPQBZIL-OAQYLSRUSA-N 1 0 477.649 5.004 10 0 JKAERO C[N@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000020600374 555841623 /nfs/dbraw/zinc/84/16/23/555841623.db2.gz UOIDCQUEJQXVBI-UHFFFAOYSA-N 1 0 486.019 5.636 10 0 JKAERO O=C(NCc1ccccn1)c1cc2cc(C3(O)CC[NH+](Cc4cc5ccccc5s4)CC3)ccc2o1 ZINC000015067641 555867953 /nfs/dbraw/zinc/86/79/53/555867953.db2.gz ZGCQEDDYJYBNON-UHFFFAOYSA-N 1 0 497.620 5.456 10 0 JKAERO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@@H+]3Cc3ccc(C)cc3C)ccc2s1 ZINC000012079741 555903104 /nfs/dbraw/zinc/90/31/04/555903104.db2.gz IAKSOYBFCSLTAB-VWNXMTODSA-N 1 0 488.682 5.990 10 0 JKAERO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](Cc3nc4ccccc4s3)CC2)c1 ZINC000012130069 555911386 /nfs/dbraw/zinc/91/13/86/555911386.db2.gz VIFHROPDPSJFCL-UHFFFAOYSA-N 1 0 493.636 6.204 10 0 JKAERO O=C(Nc1ccc(N2CCC([NH2+]Cc3c[nH]nc3-c3ccc(F)cc3)CC2)cc1)C1CCCC1 ZINC000012151548 555924564 /nfs/dbraw/zinc/92/45/64/555924564.db2.gz OUFIDAOPKMZWMZ-UHFFFAOYSA-N 1 0 461.585 5.103 10 0 JKAERO CC[C@@H](C)[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 ZINC000012151859 555925151 /nfs/dbraw/zinc/92/51/51/555925151.db2.gz MDLDXJZTORIBKB-HXUWFJFHSA-N 1 0 471.601 5.335 10 0 JKAERO O=C(c1ccco1)N1CCC(Oc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012167740 555933709 /nfs/dbraw/zinc/93/37/09/555933709.db2.gz ZNVOMXSHGNBDRG-UHFFFAOYSA-N 1 0 458.602 5.418 10 0 JKAERO Cc1ccc(NC(=O)CC[C@H]2C[N@H+](CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000012190941 555938157 /nfs/dbraw/zinc/93/81/57/555938157.db2.gz SQVGOTYSJKQHOI-RPLLCQBOSA-N 1 0 480.672 5.022 10 0 JKAERO O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000012212517 555943627 /nfs/dbraw/zinc/94/36/27/555943627.db2.gz DIXNQKNYPJSXCN-SANMLTNESA-N 1 0 453.630 5.465 10 0 JKAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936198 555988696 /nfs/dbraw/zinc/98/86/96/555988696.db2.gz DRNZTZZCNZFQIJ-IBGZPJMESA-N 1 0 472.254 5.909 10 0 JKAERO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1Cl ZINC000005596647 562934469 /nfs/dbraw/zinc/93/44/69/562934469.db2.gz FCEWISVPFUXPPJ-ZHRRBRCNSA-N 1 0 497.297 7.505 10 0 JKAERO O=C1NCCN1CC[NH+]1CCC(n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1 ZINC000013731240 562985244 /nfs/dbraw/zinc/98/52/44/562985244.db2.gz PNJBDZLOVISXIH-UHFFFAOYSA-N 1 0 474.502 5.128 10 0 JKAERO Cc1cnc(F)cc1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702749 563074686 /nfs/dbraw/zinc/07/46/86/563074686.db2.gz PFZYIOCFCFGKAO-UHFFFAOYSA-N 1 0 458.541 5.061 10 0 JKAERO Fc1ccc([C@@H](c2ccccc2)c2c(OCC[NH+]3CCCCCC3)ccc3ccccc32)cc1 ZINC000028955584 563088250 /nfs/dbraw/zinc/08/82/50/563088250.db2.gz GZICBODVEMPDDI-SSEXGKCCSA-N 1 0 453.601 7.414 10 0 JKAERO Clc1ccc([C@@H](c2ccccc2)c2c(OCC[NH+]3CCCCCC3)ccc3ccccc32)cc1 ZINC000028955525 563088308 /nfs/dbraw/zinc/08/83/08/563088308.db2.gz XQULQOHGKIRZPF-SSEXGKCCSA-N 1 0 470.056 7.928 10 0 JKAERO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCC[NH+]4CCCC4)cc3)nc12 ZINC000028957631 563088496 /nfs/dbraw/zinc/08/84/96/563088496.db2.gz OLGSVSPNJXGSAD-UHFFFAOYSA-N 1 0 474.008 6.131 10 0 JKAERO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029126947 563095339 /nfs/dbraw/zinc/09/53/39/563095339.db2.gz XQYFTHHWGHOOSS-UHFFFAOYSA-N 1 0 498.656 5.371 10 0 JKAERO O[C@H](CCC[N@@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000029558317 563106820 /nfs/dbraw/zinc/10/68/20/563106820.db2.gz HVWWOIDJLSKQLV-FXVJXKIMSA-N 1 0 452.520 5.927 10 0 JKAERO Cc1ccccc1CN1CC[NH+](CCS[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000031392373 563107969 /nfs/dbraw/zinc/10/79/69/563107969.db2.gz KIPJSVIZACGFEX-MHZLTWQESA-N 1 0 451.079 6.289 10 0 in-man JKAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NCC[NH+]4CCCC4)c3)nnc2c1 ZINC000035922179 563121302 /nfs/dbraw/zinc/12/13/02/563121302.db2.gz GESYPFRCHZCEHA-UHFFFAOYSA-N 1 0 480.616 5.186 10 0 JKAERO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3C(F)(F)F)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681936 569643766 /nfs/dbraw/zinc/64/37/66/569643766.db2.gz KMEOBDRKKQHQSY-UHFFFAOYSA-N 1 0 490.476 5.343 10 0 JKAERO COc1cccc(C[NH+]2CCC(c3nc(C)ccc3C(=O)NCc3cccc(C)c3)CC2)c1OC ZINC000034725826 569652755 /nfs/dbraw/zinc/65/27/55/569652755.db2.gz OQIZRKXVMCOUSG-UHFFFAOYSA-N 1 0 473.617 5.025 10 0 JKAERO Cc1cc(O[C@@H](CC[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)ccc1Cl ZINC000034727787 569653171 /nfs/dbraw/zinc/65/31/71/569653171.db2.gz NQKZJDSZEOYCGS-SANMLTNESA-N 1 0 497.010 5.844 10 0 JKAERO CC[N@H+](CCCNC(=O)c1ccc(Nc2ccnc(-c3ccc(F)cc3)n2)cc1)Cc1ccccc1 ZINC000085649496 569712357 /nfs/dbraw/zinc/71/23/57/569712357.db2.gz BMUYPRMBQDXARV-UHFFFAOYSA-N 1 0 483.591 5.668 10 0 JKAERO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1OC ZINC000035910774 569725920 /nfs/dbraw/zinc/72/59/20/569725920.db2.gz OUROSODWOCSGEA-RDPSFJRHSA-N 1 0 465.638 5.334 10 0 JKAERO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1OC ZINC000035910775 569726052 /nfs/dbraw/zinc/72/60/52/569726052.db2.gz OUROSODWOCSGEA-HYBUGGRVSA-N 1 0 465.638 5.334 10 0 JKAERO Cc1cccc(OCc2nc(CN(CCC[NH+](C)C)C(=O)c3ccc(F)cc3)cs2)c1C ZINC000036032291 569752157 /nfs/dbraw/zinc/75/21/57/569752157.db2.gz JLWIBZSWWKUSHO-UHFFFAOYSA-N 1 0 455.599 5.072 10 0 JKAERO COc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000051329977 569851957 /nfs/dbraw/zinc/85/19/57/569851957.db2.gz IYYHISJRIGYMRE-WDYNHAJCSA-N 1 0 479.624 6.108 10 0 JKAERO O=C1Nc2ccc(Cl)c3c2[C@@]1(CCCC[N@H+]1CC=C(c2ccc(Cl)cc2)CC1)CCC3 ZINC000003992516 194368387 /nfs/dbraw/zinc/36/83/87/194368387.db2.gz SBTRHJHOLCAPFT-AREMUKBSSA-N 1 0 455.429 6.479 10 0 in-vitro JKAERO CC1(C)CC(N(Cc2cccnc2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C)(C)[NH2+]1 ZINC000005945357 194409096 /nfs/dbraw/zinc/40/90/96/194409096.db2.gz SIGJNKYROLZEFP-UHFFFAOYSA-N 1 0 485.019 6.262 10 0 JKAERO Cc1cc(C)cc(NC(=S)N(CCC[NH+]2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)c1 ZINC000020733421 195211465 /nfs/dbraw/zinc/21/14/65/195211465.db2.gz KFRLBZYEQMEHDS-UHFFFAOYSA-N 1 0 495.136 6.492 10 0 JKAERO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873855 195235307 /nfs/dbraw/zinc/23/53/07/195235307.db2.gz VXXKAGDBYATRRJ-UHFFFAOYSA-N 1 0 470.363 5.364 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 ZINC000020873869 195235409 /nfs/dbraw/zinc/23/54/09/195235409.db2.gz MSHAXYJKOXCZPZ-UHFFFAOYSA-N 1 0 470.407 5.686 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873867 195235460 /nfs/dbraw/zinc/23/54/60/195235460.db2.gz KNDTUDRBIUIPSN-UHFFFAOYSA-N 1 0 458.371 5.817 10 0 JKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1 ZINC000020874271 195235642 /nfs/dbraw/zinc/23/56/42/195235642.db2.gz SHYNRRDDLYPCPK-UHFFFAOYSA-N 1 0 495.652 5.975 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874695 195235651 /nfs/dbraw/zinc/23/56/51/195235651.db2.gz BAQXOMVBAPAUBH-LJQANCHMSA-N 1 0 454.408 6.586 10 0 JKAERO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873887 195235676 /nfs/dbraw/zinc/23/56/76/195235676.db2.gz WNUGBAHYHVVAGS-UHFFFAOYSA-N 1 0 479.418 6.159 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874761 195235686 /nfs/dbraw/zinc/23/56/86/195235686.db2.gz ZCMNEBBLQMVJQH-HSZRJFAPSA-N 1 0 470.407 5.558 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874693 195235711 /nfs/dbraw/zinc/23/57/11/195235711.db2.gz BAQXOMVBAPAUBH-IBGZPJMESA-N 1 0 454.408 6.586 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(C)cc2)cc1OC ZINC000020874578 195235723 /nfs/dbraw/zinc/23/57/23/195235723.db2.gz ZGTFTZAFJOOUNS-UHFFFAOYSA-N 1 0 470.407 5.686 10 0 JKAERO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 ZINC000020873910 195235726 /nfs/dbraw/zinc/23/57/26/195235726.db2.gz YZUBPPUSRAGVBC-UHFFFAOYSA-N 1 0 456.380 5.644 10 0 JKAERO COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876387 195235958 /nfs/dbraw/zinc/23/59/58/195235958.db2.gz SHGDRJOQTXDEBM-UHFFFAOYSA-N 1 0 487.265 7.156 10 0 JKAERO COc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876330 195235987 /nfs/dbraw/zinc/23/59/87/195235987.db2.gz RJVKGWOEIHRRFN-HNNXBMFYSA-N 1 0 475.210 5.612 10 0 JKAERO COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876334 195236100 /nfs/dbraw/zinc/23/61/00/195236100.db2.gz YZALWMRYVBYGRU-UHFFFAOYSA-N 1 0 487.246 6.695 10 0 JKAERO Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000020875205 195236169 /nfs/dbraw/zinc/23/61/69/195236169.db2.gz OGZNBVTZUUSIKS-UHFFFAOYSA-N 1 0 466.010 5.085 10 0 JKAERO Clc1cc(Br)ccc1-c1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)o1 ZINC000020875721 195236185 /nfs/dbraw/zinc/23/61/85/195236185.db2.gz MWAHQVFAZDQJHQ-UHFFFAOYSA-N 1 0 490.814 5.220 10 0 JKAERO CCCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020926513 195249208 /nfs/dbraw/zinc/24/92/08/195249208.db2.gz NPQNBZGHGIIOGP-UHFFFAOYSA-N 1 0 452.411 5.030 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1Br ZINC000020926680 195249297 /nfs/dbraw/zinc/24/92/97/195249297.db2.gz KIWRTBIBCFRNFL-UHFFFAOYSA-N 1 0 457.250 5.915 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1 ZINC000020929926 195251200 /nfs/dbraw/zinc/25/12/00/195251200.db2.gz XPVXNVCGGZGXEW-UHFFFAOYSA-N 1 0 461.625 5.986 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1OCC ZINC000020932280 195251495 /nfs/dbraw/zinc/25/14/95/195251495.db2.gz VQACRSVAIICYBN-SYQRVOMBSA-N 1 0 450.461 6.475 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OCC ZINC000020932632 195251793 /nfs/dbraw/zinc/25/17/93/195251793.db2.gz RYLMNXLFIPGYOF-UHFFFAOYSA-N 1 0 461.227 6.276 10 0 JKAERO CC(C)=CCC[C@@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 ZINC000014986608 519418455 /nfs/dbraw/zinc/41/84/55/519418455.db2.gz NNSMAYQOHOVLEF-OAQYLSRUSA-N 1 0 495.689 5.827 10 0 JKAERO CC(C)C[N@@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 ZINC000012246778 519732633 /nfs/dbraw/zinc/73/26/33/519732633.db2.gz JOVUFQLXYLFXAM-NAKRPHOHSA-N 1 0 489.660 6.498 10 0 JKAERO CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246136 520092644 /nfs/dbraw/zinc/09/26/44/520092644.db2.gz SFVZFJCINDROJT-SANMLTNESA-N 1 0 477.649 5.150 10 0 JKAERO CCOc1c(Br)cc(C[NH2+]CCc2c[nH]c3ccccc23)cc1Br ZINC000020476864 520590940 /nfs/dbraw/zinc/59/09/40/520590940.db2.gz ZLJDYHKPGASEFP-UHFFFAOYSA-N 1 0 452.190 5.424 10 0 JKAERO CC[NH+](CC)CCNC(=O)c1ccc(Nc2ncc(-c3cccc(OC4CCCC4)c3)o2)cc1 ZINC000038801943 520682434 /nfs/dbraw/zinc/68/24/34/520682434.db2.gz IYAUCTFHFMEGNO-UHFFFAOYSA-N 1 0 462.594 5.478 10 0 JKAERO CCC[N@H+](Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1ccc(C)s1 ZINC000036154613 521683005 /nfs/dbraw/zinc/68/30/05/521683005.db2.gz XNUQJJDWCVXYBA-UHFFFAOYSA-N 1 0 467.581 6.624 10 0 JKAERO C[NH+](C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1cccs1 ZINC000036124483 521753136 /nfs/dbraw/zinc/75/31/36/521753136.db2.gz VEPJGBDHRVZJCY-UHFFFAOYSA-N 1 0 470.447 5.294 10 0 JKAERO C[N@H+](CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000012333572 522953060 /nfs/dbraw/zinc/95/30/60/522953060.db2.gz WGSQUPMKYGHLKC-RUZDIDTESA-N 1 0 486.612 5.021 10 0 JKAERO CN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055557 523323038 /nfs/dbraw/zinc/32/30/38/523323038.db2.gz VNNXGWYSGCTJQP-UHFFFAOYSA-N 1 0 486.059 6.214 10 0 JKAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)cc1 ZINC000012278956 524440722 /nfs/dbraw/zinc/44/07/22/524440722.db2.gz IAXOYVASDOYBNV-UHFFFAOYSA-N 1 0 486.587 5.336 10 0 JKAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccccc5)CC4)ccc3o2)cc1 ZINC000012456826 524628167 /nfs/dbraw/zinc/62/81/67/524628167.db2.gz RDHHCYZMJNCSKR-UHFFFAOYSA-N 1 0 456.542 5.177 10 0 JKAERO COc1ccc(OC)c(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450373 524826377 /nfs/dbraw/zinc/82/63/77/524826377.db2.gz KLVCDZGASYFDFL-QHCPKHFHSA-N 1 0 480.612 5.911 10 0 JKAERO Cc1cc(Cl)ccc1NC(=O)Cn1cc(-c2nnc(C[NH+]3CCC(C)CC3)o2)c2ccccc21 ZINC000021707554 524895092 /nfs/dbraw/zinc/89/50/92/524895092.db2.gz YHIMQBXKRXGMQS-UHFFFAOYSA-N 1 0 477.996 5.524 10 0 JKAERO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCCc3ccccc3)CC2)cc2ccccc21 ZINC000046055785 525209495 /nfs/dbraw/zinc/20/94/95/525209495.db2.gz XRBKHNIREBVFDT-UHFFFAOYSA-N 1 0 479.668 5.959 10 0 JKAERO Cc1oc(-c2cccc(C)c2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597899 526733390 /nfs/dbraw/zinc/73/33/90/526733390.db2.gz DNBSWMXOBBPNKG-JOCHJYFZSA-N 1 0 451.998 5.183 10 0 JKAERO O=C(Nc1ccc(N2CCC([NH2+]CC[C@H](c3ccco3)c3ccccc3)CC2)cc1)c1cnccn1 ZINC000014984042 527220998 /nfs/dbraw/zinc/22/09/98/527220998.db2.gz KEZUMTKBEKQYLW-SANMLTNESA-N 1 0 481.600 5.103 10 0 JKAERO OCCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013727327 527536904 /nfs/dbraw/zinc/53/69/04/527536904.db2.gz JUNTVKIIZAKPBR-UHFFFAOYSA-N 1 0 457.206 5.043 10 0 JKAERO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014990874 527691451 /nfs/dbraw/zinc/69/14/51/527691451.db2.gz GIFJEYHLANNEAF-GDLZYMKVSA-N 1 0 483.660 5.114 10 0 JKAERO COc1cc(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1 ZINC000005945250 554497280 /nfs/dbraw/zinc/49/72/80/554497280.db2.gz CEWDNVHSPWXHBT-UHFFFAOYSA-N 1 0 459.631 5.351 10 0 JKAERO CC1(C)CC(N(Cc2ccccn2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C)(C)[NH2+]1 ZINC000005945336 554497303 /nfs/dbraw/zinc/49/73/03/554497303.db2.gz RRVYCSWCDGZIOQ-UHFFFAOYSA-N 1 0 485.019 6.262 10 0 JKAERO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCC[N@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837243 555507079 /nfs/dbraw/zinc/50/70/79/555507079.db2.gz DWHHODKBASFVLG-KNQAVFIVSA-N 1 0 484.069 5.275 10 0 JKAERO Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCC[N@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837246 555507094 /nfs/dbraw/zinc/50/70/94/555507094.db2.gz DWHHODKBASFVLG-DENIHFKCSA-N 1 0 484.069 5.275 10 0 JKAERO Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCC[N@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837251 555507147 /nfs/dbraw/zinc/50/71/47/555507147.db2.gz DWHHODKBASFVLG-SIKLNZKXSA-N 1 0 484.069 5.275 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)c(OC)c2)c1OCc1ccccc1Cl ZINC000013717501 555594711 /nfs/dbraw/zinc/59/47/11/555594711.db2.gz PYBZONKQWATHEH-UHFFFAOYSA-N 1 0 455.982 5.667 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccc(F)cc1 ZINC000013718822 555595036 /nfs/dbraw/zinc/59/50/36/555595036.db2.gz DBLQLKVJNPOPAX-UHFFFAOYSA-N 1 0 488.397 5.907 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013718794 555595086 /nfs/dbraw/zinc/59/50/86/555595086.db2.gz JALXLVFSDFXJCS-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013719720 555595640 /nfs/dbraw/zinc/59/56/40/555595640.db2.gz RRSGBLSKVNYSPL-UHFFFAOYSA-N 1 0 454.380 5.472 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013720832 555596283 /nfs/dbraw/zinc/59/62/83/555596283.db2.gz DKUKXAYKBYZBHN-UHFFFAOYSA-N 1 0 491.223 6.089 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000013720426 555596340 /nfs/dbraw/zinc/59/63/40/555596340.db2.gz HCHATORELWBPKY-UHFFFAOYSA-N 1 0 460.343 5.474 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1Cl ZINC000013720933 555596513 /nfs/dbraw/zinc/59/65/13/555596513.db2.gz DMYPURHZUVHEQN-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000013721135 555596845 /nfs/dbraw/zinc/59/68/45/555596845.db2.gz CFNKONKPZCSJCT-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO COc1cc(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccccc1 ZINC000013721476 555597205 /nfs/dbraw/zinc/59/72/05/555597205.db2.gz ABGBGEUOMJCGEV-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000013721709 555597582 /nfs/dbraw/zinc/59/75/82/555597582.db2.gz ILIFUSWDFDLRLO-UHFFFAOYSA-N 1 0 470.835 5.985 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1Cl ZINC000013722779 555598153 /nfs/dbraw/zinc/59/81/53/555598153.db2.gz SGBNWGSLIXBLTM-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1Cl ZINC000013722796 555598161 /nfs/dbraw/zinc/59/81/61/555598161.db2.gz ZNSSVGFAMPDHRW-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000013722901 555598183 /nfs/dbraw/zinc/59/81/83/555598183.db2.gz BSNXHWLDDHSFCT-UHFFFAOYSA-N 1 0 499.663 7.321 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1c(Cl)cccc1Cl ZINC000013723084 555598479 /nfs/dbraw/zinc/59/84/79/555598479.db2.gz LNGMZYPSVXBIOM-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000013722946 555598493 /nfs/dbraw/zinc/59/84/93/555598493.db2.gz CNFQBEBWEPUAEW-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1 ZINC000013722930 555598513 /nfs/dbraw/zinc/59/85/13/555598513.db2.gz NOQBIQSWAYZIEG-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO Fc1ccccc1COc1ccc2ccccc2c1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000013723003 555598533 /nfs/dbraw/zinc/59/85/33/555598533.db2.gz XYOSEJSCOWNDJW-UHFFFAOYSA-N 1 0 454.372 7.197 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)c(Cl)c1 ZINC000013723292 555598808 /nfs/dbraw/zinc/59/88/08/555598808.db2.gz KZFBWOFWOQULIY-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCC2=CCCCC2)c(Cl)c1 ZINC000013723609 555599076 /nfs/dbraw/zinc/59/90/76/555599076.db2.gz KXFAQKBAXWWTLE-UHFFFAOYSA-N 1 0 469.250 7.315 10 0 JKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013723670 555599357 /nfs/dbraw/zinc/59/93/57/555599357.db2.gz RTIFFUGSQHWPKD-UHFFFAOYSA-N 1 0 454.825 7.215 10 0 JKAERO Brc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1 ZINC000013724030 555599373 /nfs/dbraw/zinc/59/93/73/555599373.db2.gz SXVLNHRHGPGBHD-UHFFFAOYSA-N 1 0 479.256 6.771 10 0 JKAERO CCOc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013724215 555599637 /nfs/dbraw/zinc/59/96/37/555599637.db2.gz DEWQMHNAXJZMLU-UHFFFAOYSA-N 1 0 475.254 6.869 10 0 JKAERO COc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013724489 555599700 /nfs/dbraw/zinc/59/97/00/555599700.db2.gz QNKFJJXIWNALCW-UHFFFAOYSA-N 1 0 461.227 6.479 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013725358 555599978 /nfs/dbraw/zinc/59/99/78/555599978.db2.gz VPCZXJLTVHODSW-GOSISDBHSA-N 1 0 488.853 6.801 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000013725350 555600000 /nfs/dbraw/zinc/60/00/00/555600000.db2.gz KBVLPBDOBIKQFD-LJQANCHMSA-N 1 0 454.408 6.148 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013725354 555600043 /nfs/dbraw/zinc/60/00/43/555600043.db2.gz VPCZXJLTVHODSW-SFHVURJKSA-N 1 0 488.853 6.801 10 0 JKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013725440 555600044 /nfs/dbraw/zinc/60/00/44/555600044.db2.gz KVEAJMXIYGOPDB-HXUWFJFHSA-N 1 0 464.436 7.837 10 0 JKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013725641 555600228 /nfs/dbraw/zinc/60/02/28/555600228.db2.gz UNEBODMQQRSMIA-SFHVURJKSA-N 1 0 458.827 6.792 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000013725599 555600309 /nfs/dbraw/zinc/60/03/09/555600309.db2.gz WACZIKTUWOYBBK-FQEVSTJZSA-N 1 0 468.435 6.538 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000013725734 555600321 /nfs/dbraw/zinc/60/03/21/555600321.db2.gz DLVVIQOKBISMLN-GOSISDBHSA-N 1 0 472.398 6.287 10 0 JKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013725645 555600327 /nfs/dbraw/zinc/60/03/27/555600327.db2.gz UNEBODMQQRSMIA-GOSISDBHSA-N 1 0 458.827 6.792 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013726548 555600606 /nfs/dbraw/zinc/60/06/06/555600606.db2.gz DCNMWJUHPUVWNH-OAQYLSRUSA-N 1 0 482.462 6.846 10 0 JKAERO CCOc1cccc(C[NH2+][C@@H](C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013726769 555601002 /nfs/dbraw/zinc/60/10/02/555601002.db2.gz KXASYKOTVLJGLW-IBGZPJMESA-N 1 0 458.429 7.082 10 0 JKAERO Fc1ccccc1CC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730710 555603522 /nfs/dbraw/zinc/60/35/22/555603522.db2.gz LSMONYQBCSYSNV-UHFFFAOYSA-N 1 0 453.149 5.943 10 0 JKAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccccc1Cl ZINC000010313992 555679158 /nfs/dbraw/zinc/67/91/58/555679158.db2.gz BUUWBODTCCSASF-UHFFFAOYSA-N 1 0 464.791 5.067 10 0 JKAERO Cc1c(C[NH2+]CCCSc2nnnn2C)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315671 555682342 /nfs/dbraw/zinc/68/23/42/555682342.db2.gz SSHJBIZUQUYCQM-UHFFFAOYSA-N 1 0 475.449 5.100 10 0 JKAERO C[C@]12CC3CC([NH2+]Cc4ccc(OCc5ccccc5)c(Br)c4)(C1)C[C@@](C)(C3)C2 ZINC000010436613 555710214 /nfs/dbraw/zinc/71/02/14/555710214.db2.gz BWDHPWXDJHREHS-MVJOHORYSA-N 1 0 454.452 6.867 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3)c(Br)c2)cc1OC ZINC000010474647 555718901 /nfs/dbraw/zinc/71/89/01/555718901.db2.gz OOMJHBKSERIGRM-UHFFFAOYSA-N 1 0 456.380 5.378 10 0 JKAERO Cc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475387 555718906 /nfs/dbraw/zinc/71/89/06/555718906.db2.gz IFXBPJSIIXGSES-UHFFFAOYSA-N 1 0 475.224 6.389 10 0 JKAERO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474679 555718911 /nfs/dbraw/zinc/71/89/11/555718911.db2.gz YDCZECQXYWQBTM-UHFFFAOYSA-N 1 0 457.206 5.307 10 0 JKAERO COc1cc(C[NH2+]Cc2cc3ccc(SC)cc3nc2-c2cccs2)cc(OC)c1OC ZINC000011790391 555826046 /nfs/dbraw/zinc/82/60/46/555826046.db2.gz WXTWKMSPEZIPNX-UHFFFAOYSA-N 1 0 466.628 6.001 10 0 JKAERO CC[C@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 ZINC000015004606 555849398 /nfs/dbraw/zinc/84/93/98/555849398.db2.gz BGKQLJDZUMLFQX-SFHVURJKSA-N 1 0 477.630 5.302 10 0 JKAERO CC[C@@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 ZINC000015004604 555849524 /nfs/dbraw/zinc/84/95/24/555849524.db2.gz BGKQLJDZUMLFQX-GOSISDBHSA-N 1 0 477.630 5.302 10 0 JKAERO COc1ccc(C[C@H](C)[N@@H+](Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N)c2)cc1 ZINC000022011968 555861699 /nfs/dbraw/zinc/86/16/99/555861699.db2.gz TVLLMHMSGGBZNO-DLLPINGYSA-N 1 0 496.651 6.023 10 0 in-vitro JKAERO Cn1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1CCNC(=O)OC(C)(C)C ZINC000022067414 555869298 /nfs/dbraw/zinc/86/92/98/555869298.db2.gz VMXDVBKQIOKEPF-UHFFFAOYSA-O 1 0 468.621 5.220 10 0 in-vitro JKAERO COC(=O)c1sc2nc(C[N@@H+]3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152326 555925977 /nfs/dbraw/zinc/92/59/77/555925977.db2.gz GWWRGFWDWSXTBA-AWEZNQCLSA-N 1 0 457.983 5.363 10 0 JKAERO COc1cc(C)c(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CC(c3ccccc3)c3ccccc3)C2)cc1C ZINC000012156810 555928567 /nfs/dbraw/zinc/92/85/67/555928567.db2.gz MESZZDAYOALALM-OFSOJUDTSA-N 1 0 482.668 5.957 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022936174 555988605 /nfs/dbraw/zinc/98/86/05/555988605.db2.gz GSPGGCJEAMCHDK-HXUWFJFHSA-N 1 0 481.862 5.654 10 0 JKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936020 555988772 /nfs/dbraw/zinc/98/87/72/555988772.db2.gz GLPMOWRCGHUMJW-LJQANCHMSA-N 1 0 467.835 5.264 10 0 JKAERO CC[C@H](C)C(=O)Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023328973 556041983 /nfs/dbraw/zinc/04/19/83/556041983.db2.gz JJLWLQJCOSPWID-SFHVURJKSA-N 1 0 472.555 5.536 10 0 JKAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH+]3CCCCC3)C[C@@H](c3ccccc3F)N21 ZINC000012602932 556090950 /nfs/dbraw/zinc/09/09/50/556090950.db2.gz CMIHOEHDALXLOD-JBSJPJJHSA-N 1 0 461.581 5.137 10 0 biogenic JKAERO O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H]([NH2+]C1c2ccccc2-c2ccccc21)CC3 ZINC000019742810 556365229 /nfs/dbraw/zinc/36/52/29/556365229.db2.gz USZPZDAYYOULIS-FQEVSTJZSA-N 1 0 490.632 5.313 10 0 JKAERO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000019760823 556366846 /nfs/dbraw/zinc/36/68/46/556366846.db2.gz RVBDBMBHBHPLSW-HNNXBMFYSA-N 1 0 451.910 5.553 10 0 JKAERO Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000000604452 562918589 /nfs/dbraw/zinc/91/85/89/562918589.db2.gz AOVJKFZMDSJQDY-UHFFFAOYSA-N 1 0 462.613 5.539 10 0 JKAERO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1Cl ZINC000001659071 562922877 /nfs/dbraw/zinc/92/28/77/562922877.db2.gz FCEWISVPFUXPPJ-KSFYIVLOSA-N 1 0 497.297 7.505 10 0 JKAERO CCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000003178300 562926680 /nfs/dbraw/zinc/92/66/80/562926680.db2.gz QOSPLXZUQACELF-UHFFFAOYSA-N 1 0 456.565 7.141 10 0 JKAERO CC[NH+](CC)C1CCC(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc32)CC1 ZINC000028772009 563079273 /nfs/dbraw/zinc/07/92/73/563079273.db2.gz NLEPCQKNJYITRM-UHFFFAOYSA-N 1 0 458.437 6.745 10 0 JKAERO Fc1ccc([C@@H](c2ccccc2)c2ccc(OCC[NH+]3CCCCCC3)c3ccccc32)cc1 ZINC000028956048 563088248 /nfs/dbraw/zinc/08/82/48/563088248.db2.gz PWHFKFMOMJNRRP-WJOKGBTCSA-N 1 0 453.601 7.414 10 0 JKAERO CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000029043859 563092102 /nfs/dbraw/zinc/09/21/02/563092102.db2.gz HXWCQEQIPYCSAM-URXFXBBRSA-N 1 0 460.449 5.300 10 0 JKAERO COc1cc(N[C@H](C)CSCC[NH3+])c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 ZINC000029568503 563107548 /nfs/dbraw/zinc/10/75/48/563107548.db2.gz HRTHNSUIBCGKFY-OAHLLOKOSA-N 1 0 465.541 5.855 10 0 JKAERO COc1cc(N[C@@H](C)CSCC[NH3+])c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 ZINC000029568500 563107572 /nfs/dbraw/zinc/10/75/72/563107572.db2.gz HRTHNSUIBCGKFY-HNNXBMFYSA-N 1 0 465.541 5.855 10 0 JKAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCC[NH+]4CCCC4)c3)nnc2c1 ZINC000035801697 563120359 /nfs/dbraw/zinc/12/03/59/563120359.db2.gz DEUUCYCGMWGKGM-UHFFFAOYSA-N 1 0 453.590 5.835 10 0 JKAERO Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)/C=C/c4cccs4)c3)CC2)c1C ZINC000055307419 569591358 /nfs/dbraw/zinc/59/13/58/569591358.db2.gz ZYMPHCRBQHOVBK-OUKQBFOZSA-N 1 0 489.685 5.286 10 0 JKAERO Brc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccccc1 ZINC000059585067 569607078 /nfs/dbraw/zinc/60/70/78/569607078.db2.gz UXTPJSOPQRWPCH-UHFFFAOYSA-N 1 0 467.226 6.142 10 0 JKAERO COc1ccc(O[C@@H](CCN2CC[NH+](Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728309 569653116 /nfs/dbraw/zinc/65/31/16/569653116.db2.gz SXLSUCFWKWWTNX-LJAQVGFWSA-N 1 0 476.617 5.040 10 0 JKAERO COCC(=O)O[C@]1(CC[N@H+](C)CCCc2nc3ccccc3[nH]2)CCc2ccc(F)cc2[C@@H]1C(C)C ZINC000077311405 569705905 /nfs/dbraw/zinc/70/59/05/569705905.db2.gz XALMHZNTIMMZMI-VMPREFPWSA-N 1 0 495.639 5.271 10 0 in-vitro JKAERO CCCCCCCCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@H](OC(=O)[C@@H](O)c2ccccc2)C3)cc1 ZINC000256066663 717174593 /nfs/dbraw/zinc/17/45/93/717174593.db2.gz GDPCJBDQDZKAQU-QEIYHMDRSA-N 1 0 478.697 6.506 10 0 JKAERO CCCCCCCCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@H](OC(=O)[C@H](O)c2ccccc2)C3)cc1 ZINC000256066669 717174595 /nfs/dbraw/zinc/17/45/95/717174595.db2.gz GDPCJBDQDZKAQU-WDXLVENBSA-N 1 0 478.697 6.506 10 0 JKAERO O[C@@H](COc1ccc(Cl)c(Cl)c1)C[N@@H+]1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000004480606 194390786 /nfs/dbraw/zinc/39/07/86/194390786.db2.gz DROWEXXNEQLJTD-OAHLLOKOSA-N 1 0 486.852 5.209 10 0 JKAERO COc1ccc(-c2cn3c4ccc(C(=O)N5CC[NH+](C6CCCCC6)CC5)cc4sc3n2)cc1 ZINC000009406375 194746689 /nfs/dbraw/zinc/74/66/89/194746689.db2.gz SHMKOJCWCXWYHG-UHFFFAOYSA-N 1 0 474.630 5.315 10 0 JKAERO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000020911160 195245894 /nfs/dbraw/zinc/24/58/94/195245894.db2.gz IRVRLYFZCYVCRP-VWLOTQADSA-N 1 0 463.585 5.544 10 0 JKAERO COc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909847 195245950 /nfs/dbraw/zinc/24/59/50/195245950.db2.gz GJBXKIKBIWOYPW-XMMPIXPASA-N 1 0 466.585 5.602 10 0 JKAERO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 ZINC000020911156 195245986 /nfs/dbraw/zinc/24/59/86/195245986.db2.gz IRVRLYFZCYVCRP-RUZDIDTESA-N 1 0 463.585 5.544 10 0 JKAERO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914369 195246312 /nfs/dbraw/zinc/24/63/12/195246312.db2.gz ZWWHIGWSWWRPDT-JOCHJYFZSA-N 1 0 469.614 5.605 10 0 JKAERO COc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873885 195235465 /nfs/dbraw/zinc/23/54/65/195235465.db2.gz WOGBXHSANGGISE-QFIPXVFZSA-N 1 0 456.380 5.168 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874762 195235631 /nfs/dbraw/zinc/23/56/31/195235631.db2.gz ZCMNEBBLQMVJQH-QHCPKHFHSA-N 1 0 470.407 5.558 10 0 JKAERO Clc1ccc(COc2ccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)cc2Br)cc1 ZINC000020876410 195235978 /nfs/dbraw/zinc/23/59/78/195235978.db2.gz UVUJDHRPMKGCAW-UHFFFAOYSA-N 1 0 460.843 6.740 10 0 JKAERO COc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876297 195236013 /nfs/dbraw/zinc/23/60/13/195236013.db2.gz UUPBQVOQGGIMMO-UHFFFAOYSA-N 1 0 481.217 6.633 10 0 JKAERO COc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876314 195236118 /nfs/dbraw/zinc/23/61/18/195236118.db2.gz JSOHWNHSDZTICL-OAHLLOKOSA-N 1 0 495.244 7.194 10 0 JKAERO Cc1cc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)ccc1Br ZINC000020875862 195236135 /nfs/dbraw/zinc/23/61/35/195236135.db2.gz HZAOZUJLWDWURB-UHFFFAOYSA-N 1 0 484.423 5.265 10 0 JKAERO Clc1ccc(COc2ccc(C[NH2+]C3C4CC5CC(C4)CC3C5)cc2Br)cc1 ZINC000020876414 195236166 /nfs/dbraw/zinc/23/61/66/195236166.db2.gz IYXLGLLZWWTIHN-UHFFFAOYSA-N 1 0 460.843 6.596 10 0 JKAERO CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246135 520152541 /nfs/dbraw/zinc/15/25/41/520152541.db2.gz SFVZFJCINDROJT-AREMUKBSSA-N 1 0 477.649 5.150 10 0 JKAERO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC1)=CC2 ZINC000014979863 520645365 /nfs/dbraw/zinc/64/53/65/520645365.db2.gz AOYBUJVERFSEGW-DHLKQENFSA-N 1 0 485.628 5.034 10 0 JKAERO COC(=O)c1sc2nc(C[N@H+](C)[C@@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993985 522432981 /nfs/dbraw/zinc/43/29/81/522432981.db2.gz GHPTVLGNPSYOPD-INIZCTEOSA-N 1 0 495.626 5.355 10 0 JKAERO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000014985200 523188895 /nfs/dbraw/zinc/18/88/95/523188895.db2.gz PMHQQHIVEYGCTL-RUZDIDTESA-N 1 0 464.631 5.082 10 0 JKAERO C[C@H](CC[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1)c1ccccc1 ZINC000014989227 524173834 /nfs/dbraw/zinc/17/38/34/524173834.db2.gz DTXHEWHVFFLTJZ-JOCHJYFZSA-N 1 0 460.618 5.536 10 0 JKAERO Cc1ccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NCc5cccs5)cc4c3)CC2)cc1 ZINC000014956023 524440756 /nfs/dbraw/zinc/44/07/56/524440756.db2.gz AQDRYFINYWTCQP-UHFFFAOYSA-N 1 0 460.599 5.216 10 0 JKAERO C[C@@H](CC[NH+]1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1)c1ccccc1 ZINC000014989225 524484627 /nfs/dbraw/zinc/48/46/27/524484627.db2.gz DTXHEWHVFFLTJZ-QFIPXVFZSA-N 1 0 460.618 5.536 10 0 JKAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](C[C@H]5CC=CCC5)CC4)ccc3o2)cc1OC ZINC000012204954 524628954 /nfs/dbraw/zinc/62/89/54/524628954.db2.gz KMBQZVUMEQSPTD-FQEVSTJZSA-N 1 0 490.600 5.342 10 0 JKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000014889067 525007193 /nfs/dbraw/zinc/00/71/93/525007193.db2.gz XTWJWURTQODCBS-QHCPKHFHSA-N 1 0 464.569 5.622 10 0 JKAERO Cc1ccccc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 ZINC000014978642 525136126 /nfs/dbraw/zinc/13/61/26/525136126.db2.gz ITUIPCDCGHXSQY-UHFFFAOYSA-N 1 0 484.552 5.206 10 0 JKAERO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](C/C=C/c3ccco3)CC2)c1 ZINC000014996855 525716434 /nfs/dbraw/zinc/71/64/34/525716434.db2.gz AHBVMOCUJJESAV-XVNBXDOJSA-N 1 0 452.558 5.700 10 0 JKAERO Cc1ccc(C(=O)N(CC[NH+]2CCCCC2)Cc2csc(COc3ccccc3C(C)C)n2)cc1 ZINC000036116615 526071283 /nfs/dbraw/zinc/07/12/83/526071283.db2.gz AXMGCYPTCYMHOG-UHFFFAOYSA-N 1 0 491.701 6.282 10 0 JKAERO O[C@H](COc1ccc(Cl)c(Cl)c1)C[N@@H+]1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000008616548 526288727 /nfs/dbraw/zinc/28/87/27/526288727.db2.gz DROWEXXNEQLJTD-HNNXBMFYSA-N 1 0 486.852 5.209 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013718645 555594925 /nfs/dbraw/zinc/59/49/25/555594925.db2.gz LAZQCXQWXCPIRE-UHFFFAOYSA-N 1 0 490.825 6.031 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013718843 555595094 /nfs/dbraw/zinc/59/50/94/555595094.db2.gz KFJOKEHSRBJOQT-UHFFFAOYSA-N 1 0 474.370 5.517 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCc1ccc(C)cc1 ZINC000013719270 555595335 /nfs/dbraw/zinc/59/53/35/555595335.db2.gz CAVGDRJQOTYZDN-UHFFFAOYSA-N 1 0 484.434 6.076 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000013719660 555595572 /nfs/dbraw/zinc/59/55/72/555595572.db2.gz ZCIMSKURWWJMMS-UHFFFAOYSA-N 1 0 484.862 6.377 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013719764 555595664 /nfs/dbraw/zinc/59/56/64/555595664.db2.gz GOTLDPVRMIVZSY-UHFFFAOYSA-N 1 0 460.829 6.531 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013720715 555596243 /nfs/dbraw/zinc/59/62/43/555596243.db2.gz BPZGURYZQYSKBN-UHFFFAOYSA-N 1 0 456.380 5.644 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)cc1 ZINC000013720961 555596556 /nfs/dbraw/zinc/59/65/56/555596556.db2.gz MDCKCFPCPDNTMY-UHFFFAOYSA-N 1 0 470.827 7.711 10 0 JKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013720948 555596582 /nfs/dbraw/zinc/59/65/82/555596582.db2.gz DCKTYRJKFQXXIC-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013721380 555596860 /nfs/dbraw/zinc/59/68/60/555596860.db2.gz BCVFRXKOZIZXFA-UHFFFAOYSA-N 1 0 474.826 6.331 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000013721245 555596916 /nfs/dbraw/zinc/59/69/16/555596916.db2.gz AVFHWSYHVXATGD-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013721401 555597224 /nfs/dbraw/zinc/59/72/24/555597224.db2.gz MKADMIVNEOEQRO-UHFFFAOYSA-N 1 0 488.853 6.721 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013721527 555597227 /nfs/dbraw/zinc/59/72/27/555597227.db2.gz HYAWVXRBZSXLMI-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO CC(C)OCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013721716 555597566 /nfs/dbraw/zinc/59/75/66/555597566.db2.gz LEGWXCUDQBWCPB-UHFFFAOYSA-N 1 0 461.227 6.240 10 0 JKAERO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722806 555598075 /nfs/dbraw/zinc/59/80/75/555598075.db2.gz DIXNUQLOYXFUNZ-UHFFFAOYSA-N 1 0 470.827 7.711 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)c(Cl)c1 ZINC000013722904 555598180 /nfs/dbraw/zinc/59/81/80/555598180.db2.gz LXQLWXJDHIOYEB-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013722940 555598516 /nfs/dbraw/zinc/59/85/16/555598516.db2.gz KOEBQQWTGBPBBI-UHFFFAOYSA-N 1 0 482.810 7.096 10 0 JKAERO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000013723110 555598747 /nfs/dbraw/zinc/59/87/47/555598747.db2.gz OZDIQQMMLPVLCS-UHFFFAOYSA-N 1 0 482.043 6.249 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3)c(Br)c2)c(Cl)c1 ZINC000013723341 555598797 /nfs/dbraw/zinc/59/87/97/555598797.db2.gz XNVSZGAYULLCPW-UHFFFAOYSA-N 1 0 465.218 6.667 10 0 JKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723234 555598810 /nfs/dbraw/zinc/59/88/10/555598810.db2.gz WZCDKXURIXGFOC-UHFFFAOYSA-N 1 0 479.245 6.976 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1Cl ZINC000013723387 555599085 /nfs/dbraw/zinc/59/90/85/555599085.db2.gz XNWFLRXRHOBXMK-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013723621 555599132 /nfs/dbraw/zinc/59/91/32/555599132.db2.gz RLGMHAMPBCFHLP-UHFFFAOYSA-N 1 0 462.403 6.546 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013725750 555600378 /nfs/dbraw/zinc/60/03/78/555600378.db2.gz YGRBGUOMKNRQPA-LJQANCHMSA-N 1 0 458.429 7.082 10 0 JKAERO CCOc1cccc(C[NH2+][C@H](C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013726772 555600917 /nfs/dbraw/zinc/60/09/17/555600917.db2.gz KXASYKOTVLJGLW-LJQANCHMSA-N 1 0 458.429 7.082 10 0 JKAERO COc1cc(Br)cc(C[NH2+][C@H](C)CCc2ccccc2)c1OCc1ccccc1 ZINC000013726689 555601004 /nfs/dbraw/zinc/60/10/04/555601004.db2.gz KVCRTJJPPFIRDM-LJQANCHMSA-N 1 0 454.408 6.148 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727628 555601607 /nfs/dbraw/zinc/60/16/07/555601607.db2.gz UUFHALDDINJPLJ-UHFFFAOYSA-N 1 0 485.839 5.727 10 0 JKAERO O=C1CCCN1CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727588 555601623 /nfs/dbraw/zinc/60/16/23/555601623.db2.gz VIXRWXHNLGJLBQ-UHFFFAOYSA-N 1 0 486.237 5.437 10 0 JKAERO CCOc1cccc(C[NH2+]CCCN2CCCC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000013728102 555601914 /nfs/dbraw/zinc/60/19/14/555601914.db2.gz DFZNUGKTLLHNSY-UHFFFAOYSA-N 1 0 451.394 5.073 10 0 JKAERO CCOc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000013729831 555602844 /nfs/dbraw/zinc/60/28/44/555602844.db2.gz ZOSBYOWKWBZBEY-UHFFFAOYSA-N 1 0 496.036 5.175 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1OC ZINC000013730665 555603348 /nfs/dbraw/zinc/60/33/48/555603348.db2.gz ZQRRNQJWGHIGCS-UHFFFAOYSA-N 1 0 495.211 5.821 10 0 JKAERO Fc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730713 555603398 /nfs/dbraw/zinc/60/33/98/555603398.db2.gz RMMSOFDAVPZAMK-UHFFFAOYSA-N 1 0 453.149 5.943 10 0 JKAERO Brc1ccc(-c2ccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)o2)c(Br)c1 ZINC000013730611 555603467 /nfs/dbraw/zinc/60/34/67/555603467.db2.gz AUHRDOVFCBFDNH-UHFFFAOYSA-N 1 0 465.229 6.530 10 0 JKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccccc1Cl ZINC000010314023 555679119 /nfs/dbraw/zinc/67/91/19/555679119.db2.gz WJZBKFBYXSRTIP-UHFFFAOYSA-N 1 0 478.818 5.457 10 0 JKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000010314126 555679164 /nfs/dbraw/zinc/67/91/64/555679164.db2.gz OQBIKCKHDFDPCD-UHFFFAOYSA-N 1 0 458.400 5.112 10 0 JKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000010314020 555679218 /nfs/dbraw/zinc/67/92/18/555679218.db2.gz GOHHGUIFKGQBPD-UHFFFAOYSA-N 1 0 478.818 5.457 10 0 JKAERO C[C@]12CC3CC([NH2+]Cc4cn(Cc5ccc(Cl)cc5Cl)c5ccccc45)(C1)C[C@@](C)(C3)C2 ZINC000010315487 555682239 /nfs/dbraw/zinc/68/22/39/555682239.db2.gz UXUJTEODWIIUJA-PFLDBYBHSA-N 1 0 467.484 7.835 10 0 JKAERO Cc1c(C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315639 555682257 /nfs/dbraw/zinc/68/22/57/555682257.db2.gz LJSMQRRGYDMTPM-UHFFFAOYSA-N 1 0 462.424 7.118 10 0 JKAERO Cc1c(C[NH2+]CCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccccc1Cl ZINC000010315667 555682259 /nfs/dbraw/zinc/68/22/59/555682259.db2.gz LWDKAZROJIFORQ-UHFFFAOYSA-N 1 0 489.048 5.509 10 0 JKAERO Cc1c(C[NH2+]Cc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315584 555682264 /nfs/dbraw/zinc/68/22/64/555682264.db2.gz HXWMVMLDGHCYMQ-UHFFFAOYSA-N 1 0 453.369 6.323 10 0 JKAERO CCOc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br ZINC000010436617 555710244 /nfs/dbraw/zinc/71/02/44/555710244.db2.gz YVESVJNNMCXDCC-LVBDODCMSA-N 1 0 471.277 6.449 10 0 JKAERO CC(C)CNC(=O)c1cc2cc(C3(O)CC[NH+](Cc4ccc(OC(F)(F)F)cc4)CC3)ccc2o1 ZINC000015000524 555845084 /nfs/dbraw/zinc/84/50/84/555845084.db2.gz QWLZSSVWPOHDLT-UHFFFAOYSA-N 1 0 490.522 5.201 10 0 JKAERO CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000011868816 555845629 /nfs/dbraw/zinc/84/56/29/555845629.db2.gz JNXGPWNDTTWOAK-HKBQPEDESA-N 1 0 484.684 5.938 10 0 JKAERO C[C@H](c1cc(-c2ccccc2)n[nH]1)[N@H+](C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911106 555858765 /nfs/dbraw/zinc/85/87/65/555858765.db2.gz FBGMLWATLPJBQH-LJQANCHMSA-N 1 0 467.548 5.167 10 0 JKAERO Cc1[nH]c2c(cccc2C(=O)N(Cc2ccc(OCC[NH+]3CCCCC3)cc2)Cc2ccccn2)c1C ZINC000015068768 555868624 /nfs/dbraw/zinc/86/86/24/555868624.db2.gz BNUSTSSLZFFNIS-UHFFFAOYSA-N 1 0 496.655 5.887 10 0 JKAERO COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2[NH+](C)C)c(OC)c1 ZINC000015070515 555870185 /nfs/dbraw/zinc/87/01/85/555870185.db2.gz PYYKUHJLZDQMDT-RPLLCQBOSA-N 1 0 475.633 5.028 10 0 JKAERO C[N@H+](Cc1ccc(OC[C@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977011 555875918 /nfs/dbraw/zinc/87/59/18/555875918.db2.gz KULCTXOIMLNOFN-DEOSSOPVSA-N 1 0 456.630 5.889 10 0 JKAERO Nc1c(-c2ccccc2)c(CN2CC[NH+](Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000022920620 555974795 /nfs/dbraw/zinc/97/47/95/555974795.db2.gz XRBQFBJZEHXXNK-UHFFFAOYSA-N 1 0 491.561 5.458 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936215 555988508 /nfs/dbraw/zinc/98/85/08/555988508.db2.gz UPWHESWGYJNXRE-FQEVSTJZSA-N 1 0 465.407 5.140 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936189 555988564 /nfs/dbraw/zinc/98/85/64/555988564.db2.gz WOCRQSTYUTXXII-LJQANCHMSA-N 1 0 481.862 5.654 10 0 JKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000022936023 555988711 /nfs/dbraw/zinc/98/87/11/555988711.db2.gz GLPMOWRCGHUMJW-IBGZPJMESA-N 1 0 467.835 5.264 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccccc1F ZINC000022936234 555989040 /nfs/dbraw/zinc/98/90/40/555989040.db2.gz HTIMZKUIWMPCEK-LJQANCHMSA-N 1 0 465.407 5.140 10 0 JKAERO O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H]([NH2+]C1c2ccccc2-c2ccccc21)CC3 ZINC000019742812 556364979 /nfs/dbraw/zinc/36/49/79/556364979.db2.gz USZPZDAYYOULIS-HXUWFJFHSA-N 1 0 490.632 5.313 10 0 JKAERO CCCC[NH+](CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1 ZINC000001533185 562920458 /nfs/dbraw/zinc/92/04/58/562920458.db2.gz LNUFGLKWHBFAQL-UHFFFAOYSA-N 1 0 458.444 6.435 10 0 JKAERO O=C(OCC[NH+]1CCCCCC1)C1(Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21 ZINC000013864178 563003792 /nfs/dbraw/zinc/00/37/92/563003792.db2.gz IRRORFLQMXDHMT-UHFFFAOYSA-N 1 0 460.017 6.268 10 0 JKAERO CN1CC[NH+](C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c3ncnc4N)CC2)CC1 ZINC000022795012 563017191 /nfs/dbraw/zinc/01/71/91/563017191.db2.gz FDVSOQRNTAPCHB-UHFFFAOYSA-N 1 0 482.632 5.204 10 0 in-vitro JKAERO C[C@@H]([NH2+]CCc1ccccc1)c1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026489020 563028383 /nfs/dbraw/zinc/02/83/83/563028383.db2.gz IVJMPNWKSHRNIF-QGZVFWFLSA-N 1 0 492.505 5.164 10 0 JKAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(SC(F)(F)F)cc2)cc1OC ZINC000028368868 563062241 /nfs/dbraw/zinc/06/22/41/563062241.db2.gz JCXCWBRIOVQTLA-UHFFFAOYSA-N 1 0 484.544 5.023 10 0 JKAERO Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702706 563074680 /nfs/dbraw/zinc/07/46/80/563074680.db2.gz OTTCBLPTHPBEEX-UHFFFAOYSA-N 1 0 494.426 6.525 10 0 in-vivo JKAERO COc1cccc(Cl)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702727 563074700 /nfs/dbraw/zinc/07/47/00/563074700.db2.gz BICRZZCGPKYVAI-UHFFFAOYSA-N 1 0 490.007 5.880 10 0 JKAERO Cc1cc(-c2c(F)cccc2F)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702719 563074706 /nfs/dbraw/zinc/07/47/06/563074706.db2.gz YVKMWKOTVADMES-UHFFFAOYSA-N 1 0 461.516 5.497 10 0 JKAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702852 563074740 /nfs/dbraw/zinc/07/47/40/563074740.db2.gz HVKLKXJHEXZHRA-UHFFFAOYSA-N 1 0 467.617 6.225 10 0 JKAERO Clc1ccc([C@H](c2ccccc2)c2ccc(OCC[NH+]3CCCCCC3)c3ccccc32)cc1 ZINC000028955558 563088297 /nfs/dbraw/zinc/08/82/97/563088297.db2.gz TZSCVDWKSYAOPO-HKBQPEDESA-N 1 0 470.056 7.928 10 0 JKAERO O[C@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000033339314 563110497 /nfs/dbraw/zinc/11/04/97/563110497.db2.gz UAAIAELDYVRREY-YUAYSCSESA-N 1 0 494.466 5.793 10 0 JKAERO Clc1cccc([C@H](Nc2ccnc3cc(Cl)ccc32)c2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000040956282 563160845 /nfs/dbraw/zinc/16/08/45/563160845.db2.gz UBHRCFWJZMCKSC-HHHXNRCGSA-N 1 0 462.424 7.339 10 0 in-vivo JKAERO Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)cc[nH+]1 ZINC000044460256 563172825 /nfs/dbraw/zinc/17/28/25/563172825.db2.gz VPOULRXFJKYXDN-UHFFFAOYSA-N 1 0 451.408 5.264 10 0 in-vitro JKAERO Cc1ccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034682955 569644114 /nfs/dbraw/zinc/64/41/14/569644114.db2.gz ZGUNAGBFQVKWMR-UHFFFAOYSA-N 1 0 460.549 5.217 10 0 JKAERO Cc1cc(O[C@H](CC[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)ccc1Cl ZINC000034727792 569653159 /nfs/dbraw/zinc/65/31/59/569653159.db2.gz NQKZJDSZEOYCGS-AREMUKBSSA-N 1 0 497.010 5.844 10 0 JKAERO CC(=O)c1c(C)c2nc(C)oc2c(OCC[C@H](C)c2ccc(F)cc2)c1OCC[NH+]1CCCCC1 ZINC000068151499 569691169 /nfs/dbraw/zinc/69/11/69/569691169.db2.gz UWCBLIUMWMRVDT-SFHVURJKSA-N 1 0 482.596 6.224 10 0 JKAERO CCOc1ccc(OC[C@H](C[N@H+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181690 569699918 /nfs/dbraw/zinc/69/99/18/569699918.db2.gz XUSHRWKGYJCOBK-DEOSSOPVSA-N 1 0 472.029 5.126 10 0 JKAERO COC(=O)C[C@@H](c1ccc(OCc2ccccc2)cc1)[N@H+](Cc1ccccc1)[C@H](C)c1ccccc1 ZINC000077312363 569706030 /nfs/dbraw/zinc/70/60/30/569706030.db2.gz GBGFPJSLOSSHPI-NJHZRGNWSA-N 1 0 479.620 7.133 10 0 in-vitro JKAERO CC[NH+](CC)CCC[C@H](C)NC(=O)C[C@@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1OC ZINC000035910776 569726079 /nfs/dbraw/zinc/72/60/79/569726079.db2.gz OUROSODWOCSGEA-GBXCKJPGSA-N 1 0 465.638 5.334 10 0 JKAERO Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1C[N@@H+](C[C@@H](O)COC(C)C)C(C)C ZINC000036346698 569770553 /nfs/dbraw/zinc/77/05/53/569770553.db2.gz GWBJUIOHINMCEM-HSZRJFAPSA-N 1 0 473.564 5.248 10 0 JKAERO COc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909850 195245993 /nfs/dbraw/zinc/24/59/93/195245993.db2.gz GJBXKIKBIWOYPW-DEOSSOPVSA-N 1 0 466.585 5.602 10 0 JKAERO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873801 195235426 /nfs/dbraw/zinc/23/54/26/195235426.db2.gz GPTZAFXAECXLEE-UHFFFAOYSA-N 1 0 470.451 6.404 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874699 195235639 /nfs/dbraw/zinc/23/56/39/195235639.db2.gz CKGRFCQAIPKUQG-UHFFFAOYSA-N 1 0 474.826 6.678 10 0 JKAERO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874808 195235749 /nfs/dbraw/zinc/23/57/49/195235749.db2.gz KLCMLRDHXVBWCS-YBASOACISA-N 1 0 468.081 7.465 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Cl)o2)cc1OC ZINC000020875634 195236045 /nfs/dbraw/zinc/23/60/45/195236045.db2.gz RLMAQGURLMFDEY-UHFFFAOYSA-N 1 0 450.760 5.712 10 0 JKAERO COc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccc(F)cc1Cl ZINC000020876169 195236068 /nfs/dbraw/zinc/23/60/68/195236068.db2.gz JCMMCYNAMBTDRO-GVGIJBBXSA-N 1 0 458.017 6.905 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876312 195236090 /nfs/dbraw/zinc/23/60/90/195236090.db2.gz JSOHWNHSDZTICL-HNNXBMFYSA-N 1 0 495.244 7.194 10 0 JKAERO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876400 195236124 /nfs/dbraw/zinc/23/61/24/195236124.db2.gz OAGQAYDWRZEDGF-UHFFFAOYSA-N 1 0 495.244 6.942 10 0 JKAERO COc1cc(C[NH2+]C2CCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876318 195236157 /nfs/dbraw/zinc/23/61/57/195236157.db2.gz BKKBGQFMXNCVMB-UHFFFAOYSA-N 1 0 459.211 6.376 10 0 JKAERO Clc1ccc(COc2ccc(C[NH2+]Cc3ccc4c(c3)OCO4)cc2Br)cc1 ZINC000020876469 195236404 /nfs/dbraw/zinc/23/64/04/195236404.db2.gz UEDLNSFUYIAERD-UHFFFAOYSA-N 1 0 460.755 5.700 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)cc1Br ZINC000020927016 195249185 /nfs/dbraw/zinc/24/91/85/195249185.db2.gz ZRVWHRHTTJLWCT-UHFFFAOYSA-N 1 0 461.625 5.986 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)cc2)cc1Br ZINC000020926862 195249318 /nfs/dbraw/zinc/24/93/18/195249318.db2.gz HWZMCIJSKAWUCA-UHFFFAOYSA-N 1 0 457.206 5.341 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(OC)cc1 ZINC000020929771 195250844 /nfs/dbraw/zinc/25/08/44/195250844.db2.gz KQDDFUCVXLOLSI-UHFFFAOYSA-N 1 0 457.206 5.341 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1c[nH]c2ccccc12 ZINC000020929800 195250869 /nfs/dbraw/zinc/25/08/69/195250869.db2.gz NYSFCCKHIGWDMJ-UHFFFAOYSA-N 1 0 466.217 5.814 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000020929678 195250917 /nfs/dbraw/zinc/25/09/17/195250917.db2.gz MOOGWHDXZUHGMD-UHFFFAOYSA-N 1 0 487.232 5.350 10 0 JKAERO CCCOc1c(Cl)cc(Cl)cc1C[NH2+]CCCSc1nnnn1-c1ccccc1 ZINC000020930309 195251245 /nfs/dbraw/zinc/25/12/45/195251245.db2.gz QPDROZXOFLFDSH-UHFFFAOYSA-N 1 0 452.411 5.030 10 0 JKAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013726953 520712342 /nfs/dbraw/zinc/71/23/42/520712342.db2.gz IDLKIJUDKLFPRH-UHFFFAOYSA-N 1 0 456.808 5.332 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013725746 520726200 /nfs/dbraw/zinc/72/62/00/520726200.db2.gz YGRBGUOMKNRQPA-IBGZPJMESA-N 1 0 458.429 7.082 10 0 JKAERO CCOc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccc(Cl)cc1Cl ZINC000013731738 521359619 /nfs/dbraw/zinc/35/96/19/521359619.db2.gz JNXHGKXONNTQJW-PFLDBYBHSA-N 1 0 488.499 7.810 10 0 JKAERO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000036305180 521678423 /nfs/dbraw/zinc/67/84/23/521678423.db2.gz VECXSWIYIWRBBC-JOCHJYFZSA-N 1 0 472.029 5.531 10 0 JKAERO COC(=O)c1sc2nc(C[N@@H+]3CCC[C@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880055 522434452 /nfs/dbraw/zinc/43/44/52/522434452.db2.gz YSNOHWIVWSTCHF-SFHVURJKSA-N 1 0 475.570 5.308 10 0 JKAERO CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000029043516 522435309 /nfs/dbraw/zinc/43/53/09/522435309.db2.gz HXWCQEQIPYCSAM-XUZZJYLKSA-N 1 0 460.449 5.300 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000013725730 522473160 /nfs/dbraw/zinc/47/31/60/522473160.db2.gz DLVVIQOKBISMLN-SFHVURJKSA-N 1 0 472.398 6.287 10 0 JKAERO CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000014953679 523949891 /nfs/dbraw/zinc/94/98/91/523949891.db2.gz CBYLJIORBRKAMS-GDLZYMKVSA-N 1 0 497.618 5.002 10 0 JKAERO COc1ccc(F)c(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 ZINC000014957333 524272412 /nfs/dbraw/zinc/27/24/12/524272412.db2.gz VBLNMNBJFHUMQI-MHZLTWQESA-N 1 0 482.571 5.470 10 0 JKAERO Cc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)Nc5ccc6c(c5)OCO6)cc4c3)CC2)c1 ZINC000014993926 524389884 /nfs/dbraw/zinc/38/98/84/524389884.db2.gz JKRCXLCAZZWBPZ-UHFFFAOYSA-N 1 0 484.552 5.206 10 0 JKAERO C[C@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000014969639 524765552 /nfs/dbraw/zinc/76/55/52/524765552.db2.gz UYQYOZCJYSUWGZ-GOSISDBHSA-N 1 0 469.054 5.167 10 0 JKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000014889065 525005494 /nfs/dbraw/zinc/00/54/94/525005494.db2.gz XTWJWURTQODCBS-HSZRJFAPSA-N 1 0 464.569 5.622 10 0 JKAERO Cc1ccccc1CN1CC[NH+](CCS[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000022462814 525144724 /nfs/dbraw/zinc/14/47/24/525144724.db2.gz KIPJSVIZACGFEX-HHHXNRCGSA-N 1 0 451.079 6.289 10 0 in-man JKAERO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014997234 525933021 /nfs/dbraw/zinc/93/30/21/525933021.db2.gz SADOZZRDJVGCJU-RUZDIDTESA-N 1 0 466.622 5.491 10 0 JKAERO O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccccc1 ZINC000012278943 526418047 /nfs/dbraw/zinc/41/80/47/526418047.db2.gz GUZFXWQPKLBVKI-RPBOFIJWSA-N 1 0 452.570 5.059 10 0 JKAERO O=C(NCc1cccs1)[C@H]1CC12CC[NH+](Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 ZINC000014954821 526783783 /nfs/dbraw/zinc/78/37/83/526783783.db2.gz JYGVRUBRKBUIQD-AREMUKBSSA-N 1 0 482.653 5.519 10 0 JKAERO O=C(Nc1ccc(N2CCC([NH2+]CCCN3CCc4ccccc43)CC2)cc1)c1ccccc1F ZINC000014968590 527221021 /nfs/dbraw/zinc/22/10/21/527221021.db2.gz HQYUXFKWPHGWFR-UHFFFAOYSA-N 1 0 472.608 5.089 10 0 JKAERO Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-c3ccco3)c2)CC1 ZINC000014967626 527691559 /nfs/dbraw/zinc/69/15/59/527691559.db2.gz OCMVEVOGZHNYNI-GDLZYMKVSA-N 1 0 496.655 5.584 10 0 JKAERO CC1(C)CC(N(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2Cl)CC(C)(C)[NH2+]1 ZINC000005945369 554497249 /nfs/dbraw/zinc/49/72/49/554497249.db2.gz SHCLOBZVHKSHEE-UHFFFAOYSA-N 1 0 451.467 5.897 10 0 JKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731880 555468928 /nfs/dbraw/zinc/46/89/28/555468928.db2.gz CNZVSPTYQYSMFQ-WIOPSUGQSA-N 1 0 459.590 5.064 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013718891 555595077 /nfs/dbraw/zinc/59/50/77/555595077.db2.gz LPCDTBWRGZWZHM-UHFFFAOYSA-N 1 0 480.819 6.575 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013718779 555595102 /nfs/dbraw/zinc/59/51/02/555595102.db2.gz JUTVRHWVYSILBP-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013719531 555595300 /nfs/dbraw/zinc/59/53/00/555595300.db2.gz LQYSBMPETJXZDH-UHFFFAOYSA-N 1 0 470.835 5.987 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000013719739 555595634 /nfs/dbraw/zinc/59/56/34/555595634.db2.gz CQWVSFRJSKGQAS-UHFFFAOYSA-N 1 0 474.856 6.921 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl ZINC000013720391 555595861 /nfs/dbraw/zinc/59/58/61/555595861.db2.gz DMMNYPKAPSYIKH-UHFFFAOYSA-N 1 0 490.825 6.379 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccc(F)cc1 ZINC000013720410 555595869 /nfs/dbraw/zinc/59/58/69/555595869.db2.gz RCJLYIWZDPQGOP-UHFFFAOYSA-N 1 0 474.370 5.864 10 0 JKAERO COc1ccccc1C[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013720306 555595987 /nfs/dbraw/zinc/59/59/87/555595987.db2.gz QCNDCFQAOFJYKQ-UHFFFAOYSA-N 1 0 452.381 7.024 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013720440 555596329 /nfs/dbraw/zinc/59/63/29/555596329.db2.gz RFEOTUOLKIKFSX-UHFFFAOYSA-N 1 0 480.819 6.923 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1F ZINC000013721079 555596545 /nfs/dbraw/zinc/59/65/45/555596545.db2.gz PLCJJHQSHLQJOT-UHFFFAOYSA-N 1 0 478.789 6.162 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1F ZINC000013721073 555596571 /nfs/dbraw/zinc/59/65/71/555596571.db2.gz HQEOZHQRWHZABN-UHFFFAOYSA-N 1 0 492.816 6.552 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013721076 555596615 /nfs/dbraw/zinc/59/66/15/555596615.db2.gz HLSRRKPSQOKMIA-UHFFFAOYSA-N 1 0 478.789 6.162 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000013721730 555597573 /nfs/dbraw/zinc/59/75/73/555597573.db2.gz FQYMXYHPBFEGCV-UHFFFAOYSA-N 1 0 454.380 5.471 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013721699 555597574 /nfs/dbraw/zinc/59/75/74/555597574.db2.gz KXLHYXBSPXTSTL-UHFFFAOYSA-N 1 0 470.835 5.985 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013722783 555598068 /nfs/dbraw/zinc/59/80/68/555598068.db2.gz YBSJZFCOPRQDKU-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013722864 555598120 /nfs/dbraw/zinc/59/81/20/555598120.db2.gz FGNPKASNZUHUDD-UHFFFAOYSA-N 1 0 499.265 7.610 10 0 JKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013722793 555598122 /nfs/dbraw/zinc/59/81/22/555598122.db2.gz OUWHWJHSRTYQBN-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)c(Cl)c1 ZINC000013722809 555598137 /nfs/dbraw/zinc/59/81/37/555598137.db2.gz GRSGZMKVVLTCAU-UHFFFAOYSA-N 1 0 470.827 7.711 10 0 JKAERO Fc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722911 555598139 /nfs/dbraw/zinc/59/81/39/555598139.db2.gz MBRIUHIIXZGKKG-UHFFFAOYSA-N 1 0 483.208 6.806 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000013722758 555598165 /nfs/dbraw/zinc/59/81/65/555598165.db2.gz JLPZKCNZNCTTSR-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(F)cc1Cl ZINC000013723089 555598446 /nfs/dbraw/zinc/59/84/46/555598446.db2.gz YCUKYJWNVDXSAQ-UHFFFAOYSA-N 1 0 468.783 6.706 10 0 JKAERO Fc1ccc(COc2ccc3ccccc3c2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723006 555598460 /nfs/dbraw/zinc/59/84/60/555598460.db2.gz PFTZARRDKPOJCW-UHFFFAOYSA-N 1 0 454.372 7.197 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000013722970 555598468 /nfs/dbraw/zinc/59/84/68/555598468.db2.gz ILJGOFVBBJICBW-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)nc1 ZINC000013723101 555598525 /nfs/dbraw/zinc/59/85/25/555598525.db2.gz ZXUXZEFTBTUOCK-UHFFFAOYSA-N 1 0 451.781 5.962 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013722933 555598540 /nfs/dbraw/zinc/59/85/40/555598540.db2.gz DWOJXHLEWAUZHZ-UHFFFAOYSA-N 1 0 499.265 7.610 10 0 JKAERO COc1cc(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723320 555598780 /nfs/dbraw/zinc/59/87/80/555598780.db2.gz XGDFUYBNFYMALL-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013723397 555599143 /nfs/dbraw/zinc/59/91/43/555599143.db2.gz WFBJDXOCQHPKOR-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013723651 555599385 /nfs/dbraw/zinc/59/93/85/555599385.db2.gz XLZLJZBMBKTZQW-UHFFFAOYSA-N 1 0 468.852 7.605 10 0 JKAERO CCOc1cc(C[NH2+]C(C)(C)CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013724731 555600047 /nfs/dbraw/zinc/60/00/47/555600047.db2.gz NBZPPWGDANNVPC-UHFFFAOYSA-N 1 0 475.254 7.012 10 0 JKAERO CCC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013725098 555600048 /nfs/dbraw/zinc/60/00/48/555600048.db2.gz HWPCMSFXFCUUAJ-UHFFFAOYSA-N 1 0 461.227 6.622 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013726491 555600615 /nfs/dbraw/zinc/60/06/15/555600615.db2.gz XIADDIJHVOOVJW-FQEVSTJZSA-N 1 0 468.435 6.456 10 0 JKAERO COc1cc(Br)cc(C[NH2+][C@@H](C)CCc2ccccc2)c1OCc1ccccc1 ZINC000013726686 555601007 /nfs/dbraw/zinc/60/10/07/555601007.db2.gz KVCRTJJPPFIRDM-IBGZPJMESA-N 1 0 454.408 6.148 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000013727625 555601569 /nfs/dbraw/zinc/60/15/69/555601569.db2.gz HEFHHZQWAVAOFQ-UHFFFAOYSA-N 1 0 451.394 5.073 10 0 JKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000010314038 555679151 /nfs/dbraw/zinc/67/91/51/555679151.db2.gz MMYMBPYBRVTPIA-UHFFFAOYSA-N 1 0 468.812 6.001 10 0 JKAERO COc1cc(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000010475423 555718916 /nfs/dbraw/zinc/71/89/16/555718916.db2.gz GETXJTLGHXXDIH-UHFFFAOYSA-N 1 0 496.036 5.175 10 0 JKAERO Cc1ccc2nc(-c3ccc(NC(=O)C[NH2+]CCc4c[nH]c5ccc(C)cc45)cc3)sc2c1 ZINC000020407624 555787852 /nfs/dbraw/zinc/78/78/52/555787852.db2.gz VEECCHRTTYHPAL-UHFFFAOYSA-N 1 0 454.599 5.832 10 0 JKAERO CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3nccnc23)CC1 ZINC000011783959 555815189 /nfs/dbraw/zinc/81/51/89/555815189.db2.gz LLSCDINSMVCFFI-RUZDIDTESA-N 1 0 488.632 5.426 10 0 JKAERO CC1(C)CC(N(Cc2ccc(F)cc2)C(=S)Nc2cccc(Cl)c2Cl)CC(C)(C)[NH2+]1 ZINC000020568198 555821730 /nfs/dbraw/zinc/82/17/30/555821730.db2.gz KJCIEOOVJOWVLY-UHFFFAOYSA-N 1 0 468.469 6.641 10 0 JKAERO COc1ccc2cc(C[NH2+]CCc3nc4ccccc4[nH]3)c(-c3ccc(OC)c(OC)c3)nc2c1 ZINC000015004188 555849188 /nfs/dbraw/zinc/84/91/88/555849188.db2.gz NGWDTGDZFILKMG-UHFFFAOYSA-N 1 0 468.557 5.136 10 0 JKAERO C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)cc1 ZINC000015006202 555850956 /nfs/dbraw/zinc/85/09/56/555850956.db2.gz VJROGAXWWQLDHU-UHFFFAOYSA-N 1 0 471.626 5.612 10 0 JKAERO C[C@@H](c1cc(-c2ccccc2)n[nH]1)[N@H+](C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911107 555858615 /nfs/dbraw/zinc/85/86/15/555858615.db2.gz FBGMLWATLPJBQH-IBGZPJMESA-N 1 0 467.548 5.167 10 0 JKAERO C[N@H+](Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977002 555875765 /nfs/dbraw/zinc/87/57/65/555875765.db2.gz KULCTXOIMLNOFN-XMMPIXPASA-N 1 0 456.630 5.889 10 0 JKAERO COC(=O)c1sc2nc(C[N@@H+]3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152327 555926058 /nfs/dbraw/zinc/92/60/58/555926058.db2.gz GWWRGFWDWSXTBA-CQSZACIVSA-N 1 0 457.983 5.363 10 0 JKAERO O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000012212521 555943607 /nfs/dbraw/zinc/94/36/07/555943607.db2.gz DIXNQKNYPJSXCN-AREMUKBSSA-N 1 0 453.630 5.465 10 0 JKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000022936029 555988530 /nfs/dbraw/zinc/98/85/30/555988530.db2.gz KHPSKGZHKKYQHO-SFHVURJKSA-N 1 0 467.835 5.264 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccccc1F ZINC000022936232 555988574 /nfs/dbraw/zinc/98/85/74/555988574.db2.gz HTIMZKUIWMPCEK-IBGZPJMESA-N 1 0 465.407 5.140 10 0 JKAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936196 555988737 /nfs/dbraw/zinc/98/87/37/555988737.db2.gz DRNZTZZCNZFQIJ-LJQANCHMSA-N 1 0 472.254 5.909 10 0 JKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936293 555989109 /nfs/dbraw/zinc/98/91/09/555989109.db2.gz HXJQXAHGSNALBQ-GOSISDBHSA-N 1 0 457.829 5.808 10 0 JKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936936 555989832 /nfs/dbraw/zinc/98/98/32/555989832.db2.gz GWHYXCLMZJEOHQ-SFHVURJKSA-N 1 0 482.260 5.365 10 0 JKAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH2+]Cc3cccs3)C[C@@H](c3ccccc3F)N21 ZINC000012602946 556090958 /nfs/dbraw/zinc/09/09/58/556090958.db2.gz SJWDXIJEGDSTHH-OFVWMMNVSA-N 1 0 489.616 5.503 10 0 biogenic JKAERO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000019760820 556366829 /nfs/dbraw/zinc/36/68/29/556366829.db2.gz RVBDBMBHBHPLSW-OAHLLOKOSA-N 1 0 451.910 5.553 10 0 JKAERO CC1=C[C@@H](C[NH2+]Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000030883027 556386622 /nfs/dbraw/zinc/38/66/22/556386622.db2.gz DBIAMUOHMBNKIC-FXSPECFOSA-N 1 0 469.633 5.724 10 0 biogenic JKAERO Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000039560665 560085881 /nfs/dbraw/zinc/08/58/81/560085881.db2.gz BDTJITORJVQLJY-SYVJQLTCSA-N 1 0 474.580 5.292 10 0 biogenic JKAERO COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000001730387 562923260 /nfs/dbraw/zinc/92/32/60/562923260.db2.gz XZEUAXYWNKYKPL-VMPREFPWSA-N 1 0 457.614 6.257 10 0 in-man JKAERO CC(=O)Nc1c(Br)cc(Br)cc1C[N@@H+](C)C12CC3CC(CC(C3)C1)C2 ZINC000004214737 562932720 /nfs/dbraw/zinc/93/27/20/562932720.db2.gz HJJAXSOTUNRQSF-UHFFFAOYSA-N 1 0 470.249 5.571 10 0 in-man JKAERO O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000012330921 562959479 /nfs/dbraw/zinc/95/94/79/562959479.db2.gz ALUZSLRBOUVWKE-UHFFFAOYSA-N 1 0 476.573 5.278 10 0 JKAERO CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000013646511 562980687 /nfs/dbraw/zinc/98/06/87/562980687.db2.gz MMGXOGPDBICRQF-UHFFFAOYSA-N 1 0 483.037 5.662 10 0 in-vitro JKAERO O[C@H](CCC[N@@H+]1CC[C@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026180632 563023790 /nfs/dbraw/zinc/02/37/90/563023790.db2.gz HVWWOIDJLSKQLV-DOEKTCAHSA-N 1 0 452.520 5.927 10 0 JKAERO Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702712 563074668 /nfs/dbraw/zinc/07/46/68/563074668.db2.gz NYEBJLYZEHKODB-UHFFFAOYSA-N 1 0 459.981 5.872 10 0 JKAERO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CC[NH3+])cc1 ZINC000028823369 563081663 /nfs/dbraw/zinc/08/16/63/563081663.db2.gz BNFKENPVUSAVOM-UHFFFAOYSA-N 1 0 477.653 5.476 10 0 JKAERO Fc1ccc([C@H](c2ccccc2)c2c(OCC[NH+]3CCCCCC3)ccc3ccccc32)cc1 ZINC000028955587 563088267 /nfs/dbraw/zinc/08/82/67/563088267.db2.gz GZICBODVEMPDDI-PMERELPUSA-N 1 0 453.601 7.414 10 0 JKAERO CC[NH+](CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1 ZINC000034637143 563114253 /nfs/dbraw/zinc/11/42/53/563114253.db2.gz FIHAXQZQWYILHF-UHFFFAOYSA-N 1 0 455.606 6.081 10 0 JKAERO CC[NH+](CC)CCOc1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1 ZINC000037858310 563130979 /nfs/dbraw/zinc/13/09/79/563130979.db2.gz BWIWBRIZCJKRBV-UHFFFAOYSA-N 1 0 455.606 6.081 10 0 JKAERO CCC(CC)C(=O)N1CCC(Oc2ccc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 ZINC000055253355 569591459 /nfs/dbraw/zinc/59/14/59/569591459.db2.gz QSELUYLMYVEYRE-UHFFFAOYSA-N 1 0 484.084 5.468 10 0 JKAERO COc1ccc(C[NH2+]C[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc4ccccc4c3)nn2C)cc1 ZINC000035415838 569692076 /nfs/dbraw/zinc/69/20/76/569692076.db2.gz JMJWFOVMJHVKDK-YIOBJHAYSA-N 1 0 466.629 5.217 10 0 biogenic JKAERO CC[NH+](CC)CCC[C@@H](C)NC(=O)C[C@H](c1c[nH]c2ccccc21)c1ccc(OC)cc1OC ZINC000035910773 569725951 /nfs/dbraw/zinc/72/59/51/569725951.db2.gz OUROSODWOCSGEA-YKSBVNFPSA-N 1 0 465.638 5.334 10 0 JKAERO COc1cccc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+]([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000051329979 569851945 /nfs/dbraw/zinc/85/19/45/569851945.db2.gz IYYHISJRIGYMRE-FQLXRVMXSA-N 1 0 479.624 6.108 10 0 JKAERO CCOc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874786 195235682 /nfs/dbraw/zinc/23/56/82/195235682.db2.gz AYLPPJQJQZECHL-UHFFFAOYSA-N 1 0 460.456 6.938 10 0 JKAERO CCOc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874784 195235738 /nfs/dbraw/zinc/23/57/38/195235738.db2.gz HIXNZXUFEBNTNG-UHFFFAOYSA-N 1 0 462.472 7.040 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874701 195235752 /nfs/dbraw/zinc/23/57/52/195235752.db2.gz MSMFKKBTQMOXCJ-UHFFFAOYSA-N 1 0 454.408 6.068 10 0 JKAERO CC[C@@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876326 195235981 /nfs/dbraw/zinc/23/59/81/195235981.db2.gz REEUVWXNVLBPCW-AWEZNQCLSA-N 1 0 463.199 5.204 10 0 JKAERO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876322 195236021 /nfs/dbraw/zinc/23/60/21/195236021.db2.gz UBVRNPPAYDJZSR-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO C[NH2+]CCCNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876389 195236152 /nfs/dbraw/zinc/23/61/52/195236152.db2.gz DRMJLUWTACJSKN-UHFFFAOYSA-N 1 0 462.215 5.043 10 0 JKAERO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876363 195236195 /nfs/dbraw/zinc/23/61/95/195236195.db2.gz RITUHTYCOGMBBP-UHFFFAOYSA-N 1 0 499.207 6.772 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1Br ZINC000020926833 195249177 /nfs/dbraw/zinc/24/91/77/195249177.db2.gz IJFSTQBOBXKVLR-UHFFFAOYSA-N 1 0 457.162 5.019 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+][C@H](C)CCc2ccccc2)cc1Br ZINC000020927055 195249247 /nfs/dbraw/zinc/24/92/47/195249247.db2.gz XKGPLZMYKVASRN-OAHLLOKOSA-N 1 0 455.234 6.111 10 0 JKAERO CC(C)(C)c1ccc([C@@H](O)CCCN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022463111 519048787 /nfs/dbraw/zinc/04/87/87/519048787.db2.gz DCWPQKGBKYLNRG-LJAQVGFWSA-N 1 0 456.674 6.205 10 0 in-man JKAERO CC(C)=CCC[C@H](C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cscn4)cc3c2)CC1 ZINC000014986607 519423251 /nfs/dbraw/zinc/42/32/51/519423251.db2.gz NNSMAYQOHOVLEF-NRFANRHFSA-N 1 0 495.689 5.827 10 0 JKAERO CCC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C ZINC000033457545 519864281 /nfs/dbraw/zinc/86/42/81/519864281.db2.gz SIGUESLDUAWFPE-BERHBOFZSA-N 1 0 451.655 5.071 10 0 JKAERO CCOc1cccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1OCc1ccc(Cl)cc1Cl ZINC000013731719 521359277 /nfs/dbraw/zinc/35/92/77/521359277.db2.gz TXDMPFRIVCDVKS-UHFFFAOYSA-N 1 0 460.445 6.885 10 0 JKAERO CCOc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccccc1Cl ZINC000013731731 521359583 /nfs/dbraw/zinc/35/95/83/521359583.db2.gz MECQUTPKNNZGGK-ZBZKZAQZSA-N 1 0 454.054 7.156 10 0 JKAERO CCOc1cccc(C[NH2+]CCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000013730028 521361504 /nfs/dbraw/zinc/36/15/04/521361504.db2.gz LWOYUSNGZKTPFJ-UHFFFAOYSA-N 1 0 493.608 5.051 10 0 JKAERO CCC[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@H](O)COC(C)C ZINC000036305178 521678687 /nfs/dbraw/zinc/67/86/87/521678687.db2.gz VECXSWIYIWRBBC-QFIPXVFZSA-N 1 0 472.029 5.531 10 0 JKAERO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)(C)C ZINC000036249016 521749468 /nfs/dbraw/zinc/74/94/68/521749468.db2.gz HYBMGDYGFCEAKF-UHFFFAOYSA-N 1 0 474.649 5.231 10 0 JKAERO COC(=O)c1sc2nc(C[N@@H+]3CCC[C@@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880053 522434783 /nfs/dbraw/zinc/43/47/83/522434783.db2.gz YSNOHWIVWSTCHF-GOSISDBHSA-N 1 0 475.570 5.308 10 0 JKAERO COc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 ZINC000014990222 524027553 /nfs/dbraw/zinc/02/75/53/524027553.db2.gz WKMPKFCZXKWLME-XMMPIXPASA-N 1 0 450.586 5.902 10 0 JKAERO COc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c2ccccc12 ZINC000014889224 524038476 /nfs/dbraw/zinc/03/84/76/524038476.db2.gz YRDGBWWCHLGTJR-BWKNWUBXSA-N 1 0 482.546 5.880 10 0 JKAERO COc1ccccc1OC1CC[NH+](C2CCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)CC1 ZINC000014954514 524655366 /nfs/dbraw/zinc/65/53/66/524655366.db2.gz HZDPITRYRIMVEI-UHFFFAOYSA-N 1 0 460.622 5.076 10 0 JKAERO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014997236 525934854 /nfs/dbraw/zinc/93/48/54/525934854.db2.gz SADOZZRDJVGCJU-VWLOTQADSA-N 1 0 466.622 5.491 10 0 JKAERO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cc3ccc(F)cc3nc2-c2ccccc2C)s1 ZINC000012455052 526071627 /nfs/dbraw/zinc/07/16/27/526071627.db2.gz CNPUDBHQLVGYIG-UHFFFAOYSA-N 1 0 461.606 5.923 10 0 JKAERO Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967756 526097864 /nfs/dbraw/zinc/09/78/64/526097864.db2.gz AFHMYOFRKIROOT-HSZRJFAPSA-N 1 0 460.643 5.546 10 0 JKAERO Fc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000020476755 526409299 /nfs/dbraw/zinc/40/92/99/526409299.db2.gz ADPKEXUKGPABBT-UHFFFAOYSA-N 1 0 493.214 6.262 10 0 JKAERO Cc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)ncc2C)s1 ZINC000043205124 526466356 /nfs/dbraw/zinc/46/63/56/526466356.db2.gz KYSVQNXURWQFGO-UHFFFAOYSA-N 1 0 475.618 6.004 10 0 JKAERO O=C(Nc1cccc(Cl)c1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055585 527340904 /nfs/dbraw/zinc/34/09/04/527340904.db2.gz SONOLKDVMZYWQW-UHFFFAOYSA-N 1 0 492.450 6.847 10 0 JKAERO COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CC[NH+](C)CC1 ZINC000000598510 553711325 /nfs/dbraw/zinc/71/13/25/553711325.db2.gz QXLNAYIFEMXTDZ-UHFFFAOYSA-N 1 0 497.599 5.033 10 0 JKAERO Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCC[N@H+](Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837248 555507135 /nfs/dbraw/zinc/50/71/35/555507135.db2.gz DWHHODKBASFVLG-UGKGYDQZSA-N 1 0 484.069 5.275 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)c(OC)c2)c1OCc1ccc(Cl)cc1 ZINC000013717499 555594897 /nfs/dbraw/zinc/59/48/97/555594897.db2.gz WVDIZNRZWJHVNT-UHFFFAOYSA-N 1 0 455.982 5.667 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013718916 555594960 /nfs/dbraw/zinc/59/49/60/555594960.db2.gz ZCVTTWPUFACPIE-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013718855 555595073 /nfs/dbraw/zinc/59/50/73/555595073.db2.gz VJPAHGBDJNMEOB-UHFFFAOYSA-N 1 0 460.401 6.312 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013718863 555595097 /nfs/dbraw/zinc/59/50/97/555595097.db2.gz UCZAPKQVTMIHLN-UHFFFAOYSA-N 1 0 494.846 6.965 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013719235 555595427 /nfs/dbraw/zinc/59/54/27/555595427.db2.gz RUBDERALFVPCRB-UHFFFAOYSA-N 1 0 470.407 5.686 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013720462 555596225 /nfs/dbraw/zinc/59/62/25/555596225.db2.gz IAFIXAWZIOKMEW-UHFFFAOYSA-N 1 0 466.792 6.533 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1 ZINC000013720927 555596497 /nfs/dbraw/zinc/59/64/97/555596497.db2.gz BHCCEQDIGJXCKK-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Br)c1OCc1ccccc1 ZINC000013721029 555596522 /nfs/dbraw/zinc/59/65/22/555596522.db2.gz QARFNBGQQMLIOU-UHFFFAOYSA-N 1 0 474.826 6.413 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013721089 555596597 /nfs/dbraw/zinc/59/65/97/555596597.db2.gz MVLLZJJFAAUJLW-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000013721434 555597128 /nfs/dbraw/zinc/59/71/28/555597128.db2.gz LEDNGQNNFDRTMI-UHFFFAOYSA-N 1 0 465.218 6.667 10 0 JKAERO Cc1c(C[NH2+]CCc2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013721461 555597222 /nfs/dbraw/zinc/59/72/22/555597222.db2.gz MYLPDHDLBWLZJW-UHFFFAOYSA-N 1 0 457.832 7.291 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013721759 555597546 /nfs/dbraw/zinc/59/75/46/555597546.db2.gz NRIRRCLFQGGESO-UHFFFAOYSA-N 1 0 460.829 6.529 10 0 JKAERO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722894 555598089 /nfs/dbraw/zinc/59/80/89/555598089.db2.gz RIPJWEPQXUNEFZ-UHFFFAOYSA-N 1 0 499.663 7.321 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)c(Cl)c1 ZINC000013722885 555598131 /nfs/dbraw/zinc/59/81/31/555598131.db2.gz HPPJZTCDICRHPG-UHFFFAOYSA-N 1 0 465.218 6.667 10 0 JKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013723485 555599091 /nfs/dbraw/zinc/59/90/91/555599091.db2.gz DISJECICRUPRHQ-UHFFFAOYSA-N 1 0 499.276 7.324 10 0 JKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013723971 555599388 /nfs/dbraw/zinc/59/93/88/555599388.db2.gz FVTWXCGLXJTRDW-UHFFFAOYSA-N 1 0 499.276 7.324 10 0 JKAERO CCC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013724630 555599703 /nfs/dbraw/zinc/59/97/03/555599703.db2.gz SZWAYIOIJRRRKZ-UHFFFAOYSA-N 1 0 461.227 6.622 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1Cl ZINC000013725366 555599998 /nfs/dbraw/zinc/59/99/98/555599998.db2.gz SRYUNAPUAYUZGF-GOSISDBHSA-N 1 0 488.853 6.801 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000013725346 555600052 /nfs/dbraw/zinc/60/00/52/555600052.db2.gz KBVLPBDOBIKQFD-IBGZPJMESA-N 1 0 454.408 6.148 10 0 JKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725543 555600238 /nfs/dbraw/zinc/60/02/38/555600238.db2.gz ZZEPTBOAUFNPTA-IBGZPJMESA-N 1 0 458.429 7.082 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013725758 555600289 /nfs/dbraw/zinc/60/02/89/555600289.db2.gz LVXDOSSSSASKPQ-LJQANCHMSA-N 1 0 458.429 7.082 10 0 JKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013725621 555600361 /nfs/dbraw/zinc/60/03/61/555600361.db2.gz UHVWQZUVWDVUMT-GOSISDBHSA-N 1 0 458.827 6.792 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013725812 555600651 /nfs/dbraw/zinc/60/06/51/555600651.db2.gz XXMXXCUQSGQTNY-KRWDZBQOSA-N 1 0 478.847 7.345 10 0 JKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013726790 555601016 /nfs/dbraw/zinc/60/10/16/555601016.db2.gz OAFDLBKVBWWTLT-HNNXBMFYSA-N 1 0 463.213 6.583 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013727622 555601560 /nfs/dbraw/zinc/60/15/60/555601560.db2.gz BJRWJTFFUKPAGI-UHFFFAOYSA-N 1 0 451.394 5.073 10 0 JKAERO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729589 555602460 /nfs/dbraw/zinc/60/24/60/555602460.db2.gz KHVHFCCYTOBEKP-ILGMFUTISA-N 1 0 473.621 5.692 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730716 555603489 /nfs/dbraw/zinc/60/34/89/555603489.db2.gz MKDFHELOAWZNJU-UHFFFAOYSA-N 1 0 465.185 5.813 10 0 JKAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010313993 555679181 /nfs/dbraw/zinc/67/91/81/555679181.db2.gz WOTLWKOGQTXDNN-UHFFFAOYSA-N 1 0 499.236 5.720 10 0 JKAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000010314044 555679254 /nfs/dbraw/zinc/67/92/54/555679254.db2.gz FQZCYTWBWJDGQU-UHFFFAOYSA-N 1 0 454.785 5.611 10 0 JKAERO Cc1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315476 555682242 /nfs/dbraw/zinc/68/22/42/555682242.db2.gz MQIBKNTXHVMLQD-UHFFFAOYSA-N 1 0 453.457 7.363 10 0 JKAERO C[C@H]([NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)C12CC3CC(CC(C3)C1)C2 ZINC000010315478 555682289 /nfs/dbraw/zinc/68/22/89/555682289.db2.gz OPSYUHCZNFWSPK-CBKZDSQWSA-N 1 0 467.484 7.691 10 0 JKAERO Brc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000010436505 555709844 /nfs/dbraw/zinc/70/98/44/555709844.db2.gz HTJLBFPYPOOAPS-UHFFFAOYSA-N 1 0 461.197 6.080 10 0 JKAERO CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3nccnc23)CC1 ZINC000011783958 555815236 /nfs/dbraw/zinc/81/52/36/555815236.db2.gz LLSCDINSMVCFFI-VWLOTQADSA-N 1 0 488.632 5.426 10 0 JKAERO COc1ccc(Cl)c(NC(=S)N(Cc2ccccc2F)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000020568215 555821791 /nfs/dbraw/zinc/82/17/91/555821791.db2.gz IJDRKLWVOKEMRP-UHFFFAOYSA-N 1 0 464.050 5.996 10 0 JKAERO CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000011868817 555845577 /nfs/dbraw/zinc/84/55/77/555845577.db2.gz JNXGPWNDTTWOAK-WJOKGBTCSA-N 1 0 484.684 5.938 10 0 JKAERO COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2C[NH2+][C@@H]2CCOC(C)(C)C2)c1 ZINC000011912914 555862265 /nfs/dbraw/zinc/86/22/65/555862265.db2.gz LVTHHMGQUVGKRG-LJQANCHMSA-N 1 0 452.620 5.688 10 0 JKAERO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](C/C(C)=C/c3ccco3)CC2)c1 ZINC000011968742 555873032 /nfs/dbraw/zinc/87/30/32/555873032.db2.gz NRGAOCQVKAZIBS-HEHNFIMWSA-N 1 0 466.585 6.090 10 0 JKAERO Cc1[nH]c2c(cccc2C(=O)N2CCC(Oc3cccc(C[N@H+](C)Cc4ccoc4)c3)CC2)c1C ZINC000011970638 555873621 /nfs/dbraw/zinc/87/36/21/555873621.db2.gz BXALPAONKILUBN-UHFFFAOYSA-N 1 0 471.601 5.693 10 0 JKAERO Cc1nc(-c2cccs2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n1 ZINC000015672484 555929522 /nfs/dbraw/zinc/92/95/22/555929522.db2.gz DUWLEYIEXGVTPB-WWNPGLIZSA-N 1 0 476.646 6.063 10 0 JKAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936295 555989063 /nfs/dbraw/zinc/98/90/63/555989063.db2.gz HXJQXAHGSNALBQ-SFHVURJKSA-N 1 0 457.829 5.808 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936785 555989870 /nfs/dbraw/zinc/98/98/70/555989870.db2.gz LCMCOMKVXWKQFI-OAQYLSRUSA-N 1 0 461.444 5.309 10 0 JKAERO FC(F)(F)c1cccc(-c2cncnc2C2CC[NH+](Cc3ccc4nsnc4c3)CC2)c1 ZINC000019759971 556366389 /nfs/dbraw/zinc/36/63/89/556366389.db2.gz MZDYCMKZEJKRFQ-UHFFFAOYSA-N 1 0 455.509 5.547 10 0 JKAERO CCN(CC)C(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(-c3ccccc3)cc2)CN1Cc1ccc2ccccc2c1 ZINC000032561847 556445052 /nfs/dbraw/zinc/44/50/52/556445052.db2.gz DRCVVJDMRCORDG-ACHIHNKUSA-N 1 0 491.679 6.108 10 0 JKAERO COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000001730388 562923296 /nfs/dbraw/zinc/92/32/96/562923296.db2.gz XZEUAXYWNKYKPL-WDYNHAJCSA-N 1 0 457.614 6.257 10 0 in-man JKAERO Clc1ccc(Cc2nc3cc(Cl)c(Cl)cc3n2C[C@H]2CCC[N@@H+]3CCCC[C@H]23)cc1Cl ZINC000005596645 562934481 /nfs/dbraw/zinc/93/44/81/562934481.db2.gz FCEWISVPFUXPPJ-OPAMFIHVSA-N 1 0 497.297 7.505 10 0 JKAERO O=C(CCCCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2)NCCc1c[nH]c2ccccc12 ZINC000013679409 562984061 /nfs/dbraw/zinc/98/40/61/562984061.db2.gz ADKBJCKYNXBIRF-UHFFFAOYSA-N 1 0 489.063 6.580 10 0 JKAERO COc1ccc(CC2(C(=O)OCC[NH+]3CCCCCC3)c3ccccc3-c3ccccc32)cc1 ZINC000013864176 563003811 /nfs/dbraw/zinc/00/38/11/563003811.db2.gz NJVCDNKSNILPJR-UHFFFAOYSA-N 1 0 455.598 5.624 10 0 JKAERO CCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000015774483 563011703 /nfs/dbraw/zinc/01/17/03/563011703.db2.gz KGNVLXZXANEXLY-UHFFFAOYSA-N 1 0 470.592 7.531 10 0 JKAERO COc1ccc(C(C)C)cc1C[NH2+][C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664618 563147384 /nfs/dbraw/zinc/14/73/84/563147384.db2.gz XPNMCDYOYIKVGB-CONSDPRKSA-N 1 0 454.658 6.203 10 0 in-man JKAERO COc1ccc(C[C@@H](C)[N@@H+](Cc2ccccc2)C[C@H](O)c2ccc(OCc3ccccc3)c(N)c2)cc1 ZINC000033990729 569639455 /nfs/dbraw/zinc/63/94/55/569639455.db2.gz TVLLMHMSGGBZNO-XJFCNFDWSA-N 1 0 496.651 6.023 10 0 in-vitro JKAERO O=C(CCC[NH+]1CCC(O)(c2ccc(-c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1 ZINC000077286483 569705496 /nfs/dbraw/zinc/70/54/96/569705496.db2.gz BNPKCZBGVRJBHQ-UHFFFAOYSA-N 1 0 451.969 6.093 10 0 in-vitro JKAERO O=C(CCC[NH+]1CCC(O)(c2ccc(-c3cccc(Cl)c3)cc2)CC1)c1ccc(F)cc1 ZINC000077286481 569705498 /nfs/dbraw/zinc/70/54/98/569705498.db2.gz SXXQWGYBKBKWFV-UHFFFAOYSA-N 1 0 451.969 6.093 10 0 in-vitro JKAERO COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3cc(OC)cc(OC)c3)CC2)c1 ZINC000037560088 569795553 /nfs/dbraw/zinc/79/55/53/569795553.db2.gz GAZOZBWXGTXJSJ-UHFFFAOYSA-N 1 0 495.019 5.677 10 0 JKAERO COc1cc(C[NH+]2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000102614503 569814579 /nfs/dbraw/zinc/81/45/79/569814579.db2.gz BJLFCJKYDQUMMQ-QFIPXVFZSA-N 1 0 458.602 5.364 10 0 JKAERO COc1cccc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+]([C@H]3CCCc4ccccc43)CC2)c1 ZINC000245255501 570059976 /nfs/dbraw/zinc/05/99/76/570059976.db2.gz IYYHISJRIGYMRE-URLMMPGGSA-N 1 0 479.624 6.108 10 0 JKAERO CCCCCCCCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@@H](O)c2ccccc2)C3)cc1 ZINC000256066661 717174625 /nfs/dbraw/zinc/17/46/25/717174625.db2.gz GDPCJBDQDZKAQU-DEXIMPRPSA-N 1 0 478.697 6.506 10 0 JKAERO O=C(Nc1cccc(C(F)(F)F)c1)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960408 194181293 /nfs/dbraw/zinc/18/12/93/194181293.db2.gz MRRKWXGXBWFHEJ-UHFFFAOYSA-N 1 0 493.533 5.533 10 0 JKAERO COc1ccc(CN(C(=S)Nc2ccccc2C(C)C)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000005945068 194409133 /nfs/dbraw/zinc/40/91/33/194409133.db2.gz BUMGECHIGLBNHK-UHFFFAOYSA-N 1 0 453.696 6.327 10 0 JKAERO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914375 195246255 /nfs/dbraw/zinc/24/62/55/195246255.db2.gz ZWWHIGWSWWRPDT-QFIPXVFZSA-N 1 0 469.614 5.605 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874731 195235627 /nfs/dbraw/zinc/23/56/27/195235627.db2.gz PPGQXEGFLCVPFT-UHFFFAOYSA-N 1 0 484.390 5.754 10 0 JKAERO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874947 195235656 /nfs/dbraw/zinc/23/56/56/195235656.db2.gz NJSAFFIKMYPTSZ-PDGJQCAJSA-N 1 0 454.054 7.075 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874743 195235673 /nfs/dbraw/zinc/23/56/73/195235673.db2.gz SMAHWBIBNOVHMO-UHFFFAOYSA-N 1 0 472.398 6.207 10 0 JKAERO CC[C@H](CO)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876328 195236024 /nfs/dbraw/zinc/23/60/24/195236024.db2.gz REEUVWXNVLBPCW-CQSZACIVSA-N 1 0 463.199 5.204 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1OC ZINC000020876451 195236332 /nfs/dbraw/zinc/23/63/32/195236332.db2.gz AUVSRAYTUSHWIO-UHFFFAOYSA-N 1 0 490.825 6.031 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br ZINC000020926685 195249275 /nfs/dbraw/zinc/24/92/75/195249275.db2.gz DZNAGCXZJRYLPH-NJMHRBNOSA-N 1 0 485.304 6.839 10 0 JKAERO COc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br ZINC000020927113 195249355 /nfs/dbraw/zinc/24/93/55/195249355.db2.gz APJXKCYDXMOXJT-ODNNXGBQSA-N 1 0 457.250 6.059 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2 ZINC000020929592 195250819 /nfs/dbraw/zinc/25/08/19/195250819.db2.gz AEDJMVLRANWZGK-UBWJNLJSSA-N 1 0 485.304 6.839 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000020929572 195250889 /nfs/dbraw/zinc/25/08/89/195250889.db2.gz BCFYPTLZBAHAMX-UHFFFAOYSA-N 1 0 457.250 6.059 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+][C@H](C)CCc1ccccc1 ZINC000020929968 195251223 /nfs/dbraw/zinc/25/12/23/195251223.db2.gz RAXWFJHFRPRTPH-OAHLLOKOSA-N 1 0 455.234 6.111 10 0 JKAERO CC(C)N1CCN(CC[NH+]2CCC(n3cc(-c4ccc(F)cc4)c4ccc(Cl)cc43)CC2)C1=O ZINC000059051516 195387227 /nfs/dbraw/zinc/38/72/27/195387227.db2.gz IJTINHASZAVOPE-UHFFFAOYSA-N 1 0 483.031 5.884 10 0 JKAERO CC(C)[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305024 519800615 /nfs/dbraw/zinc/80/06/15/519800615.db2.gz LUTKLDWZCRQZSO-URXFXBBRSA-N 1 0 484.040 5.531 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000013727581 520711077 /nfs/dbraw/zinc/71/10/77/520711077.db2.gz NOIRZZAQQGVGCB-UHFFFAOYSA-N 1 0 495.845 5.182 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1Cl ZINC000013730112 521365028 /nfs/dbraw/zinc/36/50/28/521365028.db2.gz JPXSENSIKVNVLZ-UHFFFAOYSA-N 1 0 469.412 6.785 10 0 JKAERO CCOc1ccccc1C[NH+]1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014957531 521481464 /nfs/dbraw/zinc/48/14/64/521481464.db2.gz WLHWVCFXNAWMDG-GDLZYMKVSA-N 1 0 483.656 5.608 10 0 JKAERO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)c1ccccc1 ZINC000036249014 521749385 /nfs/dbraw/zinc/74/93/85/521749385.db2.gz WCQWBIAAMNZLGA-UHFFFAOYSA-N 1 0 480.612 5.108 10 0 JKAERO CN(c1onc(-c2ccccc2)c1CN(CC[NH+](C)C)C(=O)c1ccccc1F)C1CCCCC1 ZINC000036249560 521749840 /nfs/dbraw/zinc/74/98/40/521749840.db2.gz WFIINZSTNVZLHZ-UHFFFAOYSA-N 1 0 478.612 5.454 10 0 JKAERO COC(=O)c1sc2nc(C[N@H+](C)[C@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993987 522431488 /nfs/dbraw/zinc/43/14/88/522431488.db2.gz GHPTVLGNPSYOPD-MRXNPFEDSA-N 1 0 495.626 5.355 10 0 JKAERO CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000014953673 523950325 /nfs/dbraw/zinc/95/03/25/523950325.db2.gz CBYLJIORBRKAMS-LJAQVGFWSA-N 1 0 497.618 5.002 10 0 JKAERO COc1ccc(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c2ccccc12 ZINC000014993765 524042502 /nfs/dbraw/zinc/04/25/02/524042502.db2.gz TXPQCJCECQQSDC-QPPBQGQZSA-N 1 0 452.595 5.247 10 0 JKAERO Cc1cccc(-c2ccc(NC(=O)C3CC[NH+](Cc4nc5ccccc5nc4C)CC3)cc2)c1 ZINC000012430777 524110072 /nfs/dbraw/zinc/11/00/72/524110072.db2.gz RNLYOZZJQNVVRX-UHFFFAOYSA-N 1 0 450.586 5.764 10 0 JKAERO Cc1cccc(CNC(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(C)c3)CC2)c1 ZINC000046055885 524413264 /nfs/dbraw/zinc/41/32/64/524413264.db2.gz ITSBIIJNMJTSPP-UHFFFAOYSA-N 1 0 465.641 5.835 10 0 JKAERO C[C@@H](Cc1cncs1)[NH2+]C1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000014969634 524942753 /nfs/dbraw/zinc/94/27/53/524942753.db2.gz UYQYOZCJYSUWGZ-SFHVURJKSA-N 1 0 469.054 5.167 10 0 JKAERO Cc1ccccc1-c1cccc(C[NH+]2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3C)c1 ZINC000014740635 525005913 /nfs/dbraw/zinc/00/59/13/525005913.db2.gz NHVTVNYIUJIGNQ-UHFFFAOYSA-N 1 0 453.586 5.091 10 0 JKAERO Cc1ccccc1C(=O)N(CC[NH+]1CCCCC1)Cc1csc(COc2ccccc2C(C)C)n1 ZINC000036116620 525044314 /nfs/dbraw/zinc/04/43/14/525044314.db2.gz ISRWQJXCIOEEMJ-UHFFFAOYSA-N 1 0 491.701 6.282 10 0 JKAERO Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C[N@@H+]4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967761 526103919 /nfs/dbraw/zinc/10/39/19/526103919.db2.gz AFHMYOFRKIROOT-QHCPKHFHSA-N 1 0 460.643 5.546 10 0 JKAERO Fc1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000020476782 526329223 /nfs/dbraw/zinc/32/92/23/526329223.db2.gz DJFOERDFZZZOBG-UHFFFAOYSA-N 1 0 493.214 6.262 10 0 JKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240841 526731250 /nfs/dbraw/zinc/73/12/50/526731250.db2.gz OCJGIZBLPLASSZ-ZJSXRUAMSA-N 1 0 464.009 5.709 10 0 JKAERO Cc1oc(-c2cccc(C)c2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597897 526733034 /nfs/dbraw/zinc/73/30/34/526733034.db2.gz DNBSWMXOBBPNKG-QFIPXVFZSA-N 1 0 451.998 5.183 10 0 JKAERO O=C(NCc1ccccn1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055570 526761671 /nfs/dbraw/zinc/76/16/71/526761671.db2.gz GAWLBRNHKOVGMI-UHFFFAOYSA-N 1 0 473.020 5.266 10 0 JKAERO O=C(NCc1cccs1)[C@@H]1CC12CC[NH+](Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 ZINC000014954817 526783513 /nfs/dbraw/zinc/78/35/13/526783513.db2.gz JYGVRUBRKBUIQD-SANMLTNESA-N 1 0 482.653 5.519 10 0 JKAERO O=C(NCc1cccs1)c1cc2cc(C3(O)CC[NH+](C[C@@H]4CC=CCC4)CC3)ccc2o1 ZINC000014988957 526783532 /nfs/dbraw/zinc/78/35/32/526783532.db2.gz PPPZFCQTXPHCBT-LJQANCHMSA-N 1 0 450.604 5.064 10 0 JKAERO O=C1CCCN1CCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013727484 526974272 /nfs/dbraw/zinc/97/42/72/526974272.db2.gz OWLZGLVREPVMOC-UHFFFAOYSA-N 1 0 457.401 5.828 10 0 JKAERO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1 ZINC000013581282 555519500 /nfs/dbraw/zinc/51/95/00/555519500.db2.gz WACZZEOIDRYYDD-KRWDZBQOSA-N 1 0 487.431 5.398 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013718684 555594966 /nfs/dbraw/zinc/59/49/66/555594966.db2.gz IAZFIGADGOLWIP-UHFFFAOYSA-N 1 0 466.408 7.067 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1OCc1ccc(Cl)cc1Cl ZINC000013718746 555595054 /nfs/dbraw/zinc/59/50/54/555595054.db2.gz CUWDHYHWKYARLO-UHFFFAOYSA-N 1 0 460.401 6.312 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccccc2OC)c1OCc1ccc(Cl)cc1Cl ZINC000013719428 555595288 /nfs/dbraw/zinc/59/52/88/555595288.db2.gz GYLHENRPDFVVPB-UHFFFAOYSA-N 1 0 460.401 6.312 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000013719346 555595373 /nfs/dbraw/zinc/59/53/73/555595373.db2.gz UJAYWKXHGODHMT-UHFFFAOYSA-N 1 0 453.413 6.646 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OCC)c1 ZINC000013719716 555595548 /nfs/dbraw/zinc/59/55/48/555595548.db2.gz IQSKNYAVQFZTGV-UHFFFAOYSA-N 1 0 468.407 5.862 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013720377 555595933 /nfs/dbraw/zinc/59/59/33/555595933.db2.gz XUNRLKMTVZWEMX-UHFFFAOYSA-N 1 0 490.825 6.379 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013720060 555596001 /nfs/dbraw/zinc/59/60/01/555596001.db2.gz WIKURMAEWZCFMG-UHFFFAOYSA-N 1 0 450.417 5.642 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013721093 555596534 /nfs/dbraw/zinc/59/65/34/555596534.db2.gz GKYLZINCHKZAIT-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720924 555596608 /nfs/dbraw/zinc/59/66/08/555596608.db2.gz KURXTJWXOQRXMD-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013721112 555596889 /nfs/dbraw/zinc/59/68/89/555596889.db2.gz KVUJESRBHWWXET-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013721537 555597153 /nfs/dbraw/zinc/59/71/53/555597153.db2.gz WYTAWCCDYUJRAM-UHFFFAOYSA-N 1 0 469.604 6.457 10 0 JKAERO COCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013722233 555597700 /nfs/dbraw/zinc/59/77/00/555597700.db2.gz LYGJAWMSPZGTEL-UHFFFAOYSA-N 1 0 463.199 5.470 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000013722038 555597766 /nfs/dbraw/zinc/59/77/66/555597766.db2.gz RFDALIFDHVHJQS-UHFFFAOYSA-N 1 0 450.417 5.640 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013722337 555597788 /nfs/dbraw/zinc/59/77/88/555597788.db2.gz SYMRTELJDLYOTH-UHFFFAOYSA-N 1 0 477.226 5.860 10 0 JKAERO COCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013722629 555597811 /nfs/dbraw/zinc/59/78/11/555597811.db2.gz XGPSNWNPAGCYTC-UHFFFAOYSA-N 1 0 463.199 5.470 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013722776 555598169 /nfs/dbraw/zinc/59/81/69/555598169.db2.gz XMVZGLAREJLBQU-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000013722952 555598415 /nfs/dbraw/zinc/59/84/15/555598415.db2.gz QIJFKUGEQYKEKH-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccccc1F ZINC000013722943 555598465 /nfs/dbraw/zinc/59/84/65/555598465.db2.gz PVEKQAXQQWFLIA-UHFFFAOYSA-N 1 0 482.810 7.096 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCC(=O)NC(C)(C)C ZINC000013722991 555598485 /nfs/dbraw/zinc/59/84/85/555598485.db2.gz OXFARUYSUSFJQV-UHFFFAOYSA-N 1 0 453.410 5.018 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013722958 555598521 /nfs/dbraw/zinc/59/85/21/555598521.db2.gz DEXWGGXZLXLRGW-UHFFFAOYSA-N 1 0 468.783 6.706 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013723095 555598535 /nfs/dbraw/zinc/59/85/35/555598535.db2.gz ZSMUAYFCGNNOBL-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Cl)o2)c(Cl)c1 ZINC000013723256 555598757 /nfs/dbraw/zinc/59/87/57/555598757.db2.gz PXWPTIYEXLNBSD-UHFFFAOYSA-N 1 0 459.598 7.002 10 0 JKAERO COc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000013723112 555598769 /nfs/dbraw/zinc/59/87/69/555598769.db2.gz CLQUWWDFBXQVNO-UHFFFAOYSA-N 1 0 468.016 5.859 10 0 JKAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1Br ZINC000013723348 555598805 /nfs/dbraw/zinc/59/88/05/555598805.db2.gz JYHDPNISVBIAHW-UHFFFAOYSA-N 1 0 482.043 6.249 10 0 JKAERO COc1cc(Cl)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723325 555598820 /nfs/dbraw/zinc/59/88/20/555598820.db2.gz JYYZKRVOOIBXAX-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013723241 555598824 /nfs/dbraw/zinc/59/88/24/555598824.db2.gz DJJCEMDAUFBREW-UHFFFAOYSA-N 1 0 478.847 7.265 10 0 JKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000013723602 555599123 /nfs/dbraw/zinc/59/91/23/555599123.db2.gz GFWWHRSQZXSUSM-UHFFFAOYSA-N 1 0 478.858 7.060 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013723393 555599125 /nfs/dbraw/zinc/59/91/25/555599125.db2.gz SMROYKRJGRHRSK-UHFFFAOYSA-N 1 0 499.265 7.610 10 0 JKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1Cl ZINC000013723480 555599141 /nfs/dbraw/zinc/59/91/41/555599141.db2.gz CMNZSLZDSGMQMZ-UHFFFAOYSA-N 1 0 464.831 6.670 10 0 JKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725669 555600293 /nfs/dbraw/zinc/60/02/93/555600293.db2.gz CPKQBYAWXYDERA-QGZVFWFLSA-N 1 0 493.272 7.446 10 0 JKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013725722 555600356 /nfs/dbraw/zinc/60/03/56/555600356.db2.gz XYXBUHNVOJLBSX-SFHVURJKSA-N 1 0 472.398 6.287 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013726495 555600618 /nfs/dbraw/zinc/60/06/18/555600618.db2.gz XIADDIJHVOOVJW-HXUWFJFHSA-N 1 0 468.435 6.456 10 0 JKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013725816 555600658 /nfs/dbraw/zinc/60/06/58/555600658.db2.gz XXMXXCUQSGQTNY-QGZVFWFLSA-N 1 0 478.847 7.345 10 0 JKAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013727274 555601210 /nfs/dbraw/zinc/60/12/10/555601210.db2.gz MQBPMCXRSDPQKF-UHFFFAOYSA-N 1 0 477.226 5.596 10 0 JKAERO COc1cc(C[NH2+]CCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727650 555601529 /nfs/dbraw/zinc/60/15/29/555601529.db2.gz SSHVETLLGFJSOB-UHFFFAOYSA-N 1 0 471.812 5.337 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013727570 555601581 /nfs/dbraw/zinc/60/15/81/555601581.db2.gz OODJZTVTEPNXTR-UHFFFAOYSA-N 1 0 495.845 5.182 10 0 JKAERO CCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1Cl ZINC000013730076 555603125 /nfs/dbraw/zinc/60/31/25/555603125.db2.gz SRXSDVAQLMXWTI-UHFFFAOYSA-N 1 0 460.357 5.990 10 0 JKAERO CCOc1cccc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013730249 555603142 /nfs/dbraw/zinc/60/31/42/555603142.db2.gz KBNUASSTTIIZPD-UHFFFAOYSA-N 1 0 496.036 5.175 10 0 JKAERO COc1ccc(C[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730754 555603470 /nfs/dbraw/zinc/60/34/70/555603470.db2.gz NILBVFVWFFAFFT-UHFFFAOYSA-N 1 0 451.158 5.770 10 0 JKAERO COc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731346 555603734 /nfs/dbraw/zinc/60/37/34/555603734.db2.gz XKULOKIXZWKOAT-PSGCCHQVSA-N 1 0 462.634 5.860 10 0 JKAERO CCOc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccc(Cl)cc1 ZINC000013731725 555604164 /nfs/dbraw/zinc/60/41/64/555604164.db2.gz MPPISOGGBUDDPT-ILGMFUTISA-N 1 0 454.054 7.156 10 0 JKAERO COc1ccc(CC[NH2+]Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc32)cc1OC ZINC000010315554 555682247 /nfs/dbraw/zinc/68/22/47/555682247.db2.gz GOYKQMKOMALLBD-UHFFFAOYSA-N 1 0 483.439 6.654 10 0 JKAERO C[C@@H]([NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)C12CC3CC(CC(C3)C1)C2 ZINC000010315479 555682335 /nfs/dbraw/zinc/68/23/35/555682335.db2.gz OPSYUHCZNFWSPK-DKODJIDWSA-N 1 0 467.484 7.691 10 0 JKAERO Brc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1 ZINC000010474490 555718807 /nfs/dbraw/zinc/71/88/07/555718807.db2.gz IKUNMEWJMVGRRY-INIZCTEOSA-N 1 0 455.190 5.059 10 0 JKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240843 555736149 /nfs/dbraw/zinc/73/61/49/555736149.db2.gz OCJGIZBLPLASSZ-XUZZJYLKSA-N 1 0 464.009 5.709 10 0 JKAERO O=C(NC1CCCC1)c1ccc(N2CCC([N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791127 555827570 /nfs/dbraw/zinc/82/75/70/555827570.db2.gz VOTVRTFUEFYBLI-RUZDIDTESA-N 1 0 474.674 5.775 10 0 JKAERO COc1ccc2ccccc2c1C[N@@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC(C)C ZINC000012037371 555890332 /nfs/dbraw/zinc/89/03/32/555890332.db2.gz PINFYGHWJWLIDB-QPPBQGQZSA-N 1 0 452.595 5.247 10 0 JKAERO CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CC[NH+](CC4CCCCC4)CC3)ccc2o1 ZINC000012152065 555925395 /nfs/dbraw/zinc/92/53/95/555925395.db2.gz ZORNMDNRTLZBPX-UHFFFAOYSA-N 1 0 475.633 5.006 10 0 JKAERO O=C1CC[C@@H]2C[N@H+](Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1 ZINC000012155970 555928274 /nfs/dbraw/zinc/92/82/74/555928274.db2.gz JXPNFJWFMGZSQD-VIZCGCQYSA-N 1 0 463.625 5.813 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccc(F)cc1 ZINC000022936218 555988588 /nfs/dbraw/zinc/98/85/88/555988588.db2.gz UPWHESWGYJNXRE-HXUWFJFHSA-N 1 0 465.407 5.140 10 0 JKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936263 555989116 /nfs/dbraw/zinc/98/91/16/555989116.db2.gz IYWJAQATRJOWFN-LJQANCHMSA-N 1 0 471.856 6.198 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000022936783 555989882 /nfs/dbraw/zinc/98/98/82/555989882.db2.gz LCMCOMKVXWKQFI-NRFANRHFSA-N 1 0 461.444 5.309 10 0 JKAERO CC[C@@H](C)C(=O)Nc1ccc2[nH]cc(CC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023328971 556041965 /nfs/dbraw/zinc/04/19/65/556041965.db2.gz JJLWLQJCOSPWID-GOSISDBHSA-N 1 0 472.555 5.536 10 0 JKAERO C[NH+](C)CCN(Cc1ccccc1)c1nc(-c2cc(Cl)cc(Cl)c2)nc2ccccc21 ZINC000025146941 556185582 /nfs/dbraw/zinc/18/55/82/556185582.db2.gz OVSSMSSGWFPNFZ-UHFFFAOYSA-N 1 0 451.401 6.172 10 0 JKAERO CC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCC[NH+]3CCCCC3)cc2)Oc2cc(O)ccc21 ZINC000000538631 562918015 /nfs/dbraw/zinc/91/80/15/562918015.db2.gz DUYNJNWVGIWJRI-GDLZYMKVSA-N 1 0 457.570 6.027 10 0 JKAERO CCOC(=O)c1cccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1 ZINC000015774481 563011731 /nfs/dbraw/zinc/01/17/31/563011731.db2.gz LJRKQDRTEDKSAT-UHFFFAOYSA-N 1 0 456.565 7.141 10 0 JKAERO COc1cc(/C=C/C(=O)NCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc1O ZINC000029046870 563092477 /nfs/dbraw/zinc/09/24/77/563092477.db2.gz AULWYSXUAMRNQI-JQIJEIRASA-N 1 0 459.590 5.240 10 0 JKAERO O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[NH+]1CCN(C/C=C\c2ccccc2)CC1 ZINC000033339315 563110499 /nfs/dbraw/zinc/11/04/99/563110499.db2.gz UAAIAELDYVRREY-MKRXODRLSA-N 1 0 494.466 5.793 10 0 JKAERO O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@@]4(CC[NH2+]C4)C3)ccc2c1 ZINC000036351937 563127186 /nfs/dbraw/zinc/12/71/86/563127186.db2.gz APRWXACNSKEQER-RUZDIDTESA-N 1 0 468.523 5.015 10 0 JKAERO O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@]4(CC[NH2+]C4)C3)ccc2c1 ZINC000036351936 563127214 /nfs/dbraw/zinc/12/72/14/563127214.db2.gz APRWXACNSKEQER-VWLOTQADSA-N 1 0 468.523 5.015 10 0 JKAERO CC(=O)c1c(C)c2nc(C)oc2c(OCC[C@@H](C)c2ccc(F)cc2)c1OCC[NH+]1CCCCC1 ZINC000068151497 569691143 /nfs/dbraw/zinc/69/11/43/569691143.db2.gz UWCBLIUMWMRVDT-GOSISDBHSA-N 1 0 482.596 6.224 10 0 JKAERO CCOc1ccc(OC[C@@H](C[N@H+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181689 569699842 /nfs/dbraw/zinc/69/98/42/569699842.db2.gz XUSHRWKGYJCOBK-XMMPIXPASA-N 1 0 472.029 5.126 10 0 JKAERO Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000037554295 569794561 /nfs/dbraw/zinc/79/45/61/569794561.db2.gz OIMTUUIKXJOFCJ-UHFFFAOYSA-N 1 0 493.573 5.987 10 0 JKAERO Cc1ccc(NC(=O)N(CC[NH+](C)C)Cc2csc(COc3cccc(C)c3C)n2)cc1 ZINC000040355128 569823944 /nfs/dbraw/zinc/82/39/44/569823944.db2.gz DGDUHPOCDBPCSO-UHFFFAOYSA-N 1 0 452.624 5.243 10 0 JKAERO [NH3+][C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000224025582 569931006 /nfs/dbraw/zinc/93/10/06/569931006.db2.gz PXWGYBFYSWKRRE-NSOVKSMOSA-N 1 0 491.720 5.327 10 0 JKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257681 570060717 /nfs/dbraw/zinc/06/07/17/570060717.db2.gz CNZVSPTYQYSMFQ-RDGATRHJSA-N 1 0 459.590 5.064 10 0 JKAERO O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(C[NH+]3CCC(c4ccccc4)CC3)cc2)C1 ZINC000299761937 570174636 /nfs/dbraw/zinc/17/46/36/570174636.db2.gz CCKKBFBXUSWGOT-RUZDIDTESA-N 1 0 469.629 5.392 10 0 JKAERO O=C(c1cccnc1)N1CCC[C@H](COc2ccc(C[NH+]3CCC(c4ccccc4)CC3)cc2)C1 ZINC000299761939 570174668 /nfs/dbraw/zinc/17/46/68/570174668.db2.gz CCKKBFBXUSWGOT-VWLOTQADSA-N 1 0 469.629 5.392 10 0 JKAERO COc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873805 195235473 /nfs/dbraw/zinc/23/54/73/195235473.db2.gz RXQANJUTJCKROU-UHFFFAOYSA-N 1 0 470.451 6.259 10 0 JKAERO COc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873823 195235484 /nfs/dbraw/zinc/23/54/84/195235484.db2.gz INECJAISXMLDCR-UHFFFAOYSA-N 1 0 460.799 6.288 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874741 195235648 /nfs/dbraw/zinc/23/56/48/195235648.db2.gz JESNCWSJRSYWRN-UHFFFAOYSA-N 1 0 472.398 6.207 10 0 JKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1 ZINC000020874545 195235691 /nfs/dbraw/zinc/23/56/91/195235691.db2.gz CXFDRMUCDKRPFM-AEXOJCPESA-N 1 0 468.479 7.175 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874790 195235699 /nfs/dbraw/zinc/23/56/99/195235699.db2.gz XBQMULAETXBJBY-UHFFFAOYSA-N 1 0 454.408 6.333 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)cc1OC ZINC000020874971 195235702 /nfs/dbraw/zinc/23/57/02/195235702.db2.gz AJEHQKOHRFUIPW-UHFFFAOYSA-N 1 0 455.982 5.586 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874747 195235708 /nfs/dbraw/zinc/23/57/08/195235708.db2.gz RCVGWMILNCLDFD-UHFFFAOYSA-N 1 0 458.371 6.164 10 0 JKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000020874269 195235729 /nfs/dbraw/zinc/23/57/29/195235729.db2.gz RXBPZMRTICHVAK-UHFFFAOYSA-N 1 0 481.625 5.585 10 0 JKAERO COc1cc(C[NH2+]Cc2ccncc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876361 195235971 /nfs/dbraw/zinc/23/59/71/195235971.db2.gz INLPRAMAAKJJQW-UHFFFAOYSA-N 1 0 482.205 6.028 10 0 JKAERO COc1cc(CNCCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876355 195236105 /nfs/dbraw/zinc/23/61/05/195236105.db2.gz TVTJDIIEUMVRBV-UHFFFAOYSA-N 1 0 476.242 5.385 10 0 JKAERO COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876310 195236129 /nfs/dbraw/zinc/23/61/29/195236129.db2.gz BKBURZSHWWOBDD-UHFFFAOYSA-N 1 0 463.199 5.204 10 0 JKAERO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876345 195236150 /nfs/dbraw/zinc/23/61/50/195236150.db2.gz POGQTQWYDSUIKX-UHFFFAOYSA-N 1 0 475.254 7.013 10 0 JKAERO Clc1ccc(COc2ccc(C[NH2+]CCc3c[nH]c4ccccc34)cc2Br)cc1 ZINC000020876511 195236414 /nfs/dbraw/zinc/23/64/14/195236414.db2.gz FTXGDVATNYOVLG-UHFFFAOYSA-N 1 0 469.810 6.495 10 0 JKAERO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000020876486 195236476 /nfs/dbraw/zinc/23/64/76/195236476.db2.gz BRINLXUJISAHHN-UHFFFAOYSA-N 1 0 460.799 6.022 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1Br ZINC000020927032 195249282 /nfs/dbraw/zinc/24/92/82/195249282.db2.gz VRGYQJXAQOIIQX-UHFFFAOYSA-N 1 0 496.070 6.640 10 0 JKAERO CCCOc1c(Br)cc(C[NH2+][C@@H](C)CCc2ccccc2)cc1Br ZINC000020927049 195249352 /nfs/dbraw/zinc/24/93/52/195249352.db2.gz XKGPLZMYKVASRN-HNNXBMFYSA-N 1 0 455.234 6.111 10 0 JKAERO COc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1Br ZINC000020927483 195249511 /nfs/dbraw/zinc/24/95/11/195249511.db2.gz RQXXFALXMKFFLE-UHFFFAOYSA-N 1 0 468.016 5.859 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000020929736 195250826 /nfs/dbraw/zinc/25/08/26/195250826.db2.gz BZWRYDIVYHJSLU-UHFFFAOYSA-N 1 0 457.162 5.019 10 0 JKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000020929588 195250852 /nfs/dbraw/zinc/25/08/52/195250852.db2.gz INVUKLIZLSIDFT-UHFFFAOYSA-N 1 0 457.250 5.915 10 0 JKAERO Brc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000020476688 518206781 /nfs/dbraw/zinc/20/67/81/518206781.db2.gz JODHRVFWRAUBLJ-UHFFFAOYSA-N 1 0 475.224 6.123 10 0 JKAERO CCCCN(C)C(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055485 520368888 /nfs/dbraw/zinc/36/88/88/520368888.db2.gz RFJSGESPXPIWKM-UHFFFAOYSA-N 1 0 452.042 5.814 10 0 JKAERO C[NH+](C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)c1cccc(F)c1 ZINC000036249017 521749721 /nfs/dbraw/zinc/74/97/21/521749721.db2.gz SSNQPGGKQXARCA-UHFFFAOYSA-N 1 0 498.602 5.247 10 0 JKAERO CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2ccc3ncccc3c2)CC1 ZINC000014991521 523955410 /nfs/dbraw/zinc/95/54/10/523955410.db2.gz IVJHWKMYSRHNNP-NDEPHWFRSA-N 1 0 487.644 6.031 10 0 JKAERO CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2ccc3ncccc3c2)CC1 ZINC000014991522 523956601 /nfs/dbraw/zinc/95/66/01/523956601.db2.gz IVJHWKMYSRHNNP-MUUNZHRXSA-N 1 0 487.644 6.031 10 0 JKAERO COc1ccc(C[NH+]2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)c(OC)c1OC ZINC000012246468 524025623 /nfs/dbraw/zinc/02/56/23/524025623.db2.gz UPCHUFNNFPNBEK-UHFFFAOYSA-N 1 0 463.500 5.226 10 0 JKAERO COc1ccc(NC(=O)c2cc3cc(C4(O)CC[NH+](Cc5cccc(F)c5)CC4)ccc3o2)cc1 ZINC000014995475 524628335 /nfs/dbraw/zinc/62/83/35/524628335.db2.gz ZPMMLAHUYKRDKI-UHFFFAOYSA-N 1 0 474.532 5.316 10 0 JKAERO Cc1cccc(OCc2nc(CN(CC[NH+]3CCCCC3)C(=O)c3ccc(F)cc3)cs2)c1C ZINC000036116596 524768131 /nfs/dbraw/zinc/76/81/31/524768131.db2.gz LDKCMOXTWPPZQY-UHFFFAOYSA-N 1 0 481.637 5.606 10 0 JKAERO Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc2ccccc21 ZINC000046055826 525210051 /nfs/dbraw/zinc/21/00/51/525210051.db2.gz BGYGCSAROMUKRD-AREMUKBSSA-N 1 0 493.695 6.348 10 0 JKAERO Cc1[nH]c2ccc(C(=O)N3CCC(Oc4cccc(C[N@H+](C)Cc5cccs5)c4)CC3)cc2c1C ZINC000014961882 525422785 /nfs/dbraw/zinc/42/27/85/525422785.db2.gz OWNHAOSDSBNBAV-UHFFFAOYSA-N 1 0 487.669 6.162 10 0 JKAERO Cc1c(C[NH2+][C@@H](C)CCc2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013726661 525727479 /nfs/dbraw/zinc/72/74/79/525727479.db2.gz HMTJKRZJPMCTQU-IBGZPJMESA-N 1 0 451.441 7.416 10 0 JKAERO Cc1ccsc1C[NH+]1CCC(O)(c2ccc3oc(C(=O)NCCc4cccc(F)c4)cc3c2)CC1 ZINC000012455327 525845574 /nfs/dbraw/zinc/84/55/74/525845574.db2.gz HFUADWDVUWLLFL-UHFFFAOYSA-N 1 0 492.616 5.398 10 0 JKAERO Cc1ccc(C(=O)N2CCC(Oc3ccc(C[N@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000014988884 526086590 /nfs/dbraw/zinc/08/65/90/526086590.db2.gz RWZOVQHMDCURKC-UHFFFAOYSA-N 1 0 484.665 6.525 10 0 JKAERO O=C(c1cc2cc(C3(O)CC[NH+](C4CCCC4)CC3)ccc2o1)N1CCC[C@@H](c2ccccc2)CC1 ZINC000012217812 526635417 /nfs/dbraw/zinc/63/54/17/526635417.db2.gz YICHTPDYMOGWGO-XMMPIXPASA-N 1 0 486.656 6.069 10 0 JKAERO O=C(c1cc2cc(C3(O)CC[NH+](C4CCCC4)CC3)ccc2o1)N1CCC[C@H](c2ccccc2)CC1 ZINC000012217813 526635895 /nfs/dbraw/zinc/63/58/95/526635895.db2.gz YICHTPDYMOGWGO-DEOSSOPVSA-N 1 0 486.656 6.069 10 0 JKAERO O=C(NCc1cccs1)c1cc2cc(C3(O)CC[NH+](C[C@H]4CC=CCC4)CC3)ccc2o1 ZINC000014988955 526783129 /nfs/dbraw/zinc/78/31/29/526783129.db2.gz PPPZFCQTXPHCBT-IBGZPJMESA-N 1 0 450.604 5.064 10 0 JKAERO CC1(C)CC(N(Cc2ccncc2)C(=S)Nc2ccccc2C(F)(F)F)CC(C)(C)[NH2+]1 ZINC000005945427 554497191 /nfs/dbraw/zinc/49/71/91/554497191.db2.gz VHBHMTJNYOSYDD-UHFFFAOYSA-N 1 0 450.574 5.609 10 0 JKAERO Cn1c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc2nc1SCc1ccc(F)cc1 ZINC000008911869 554801267 /nfs/dbraw/zinc/80/12/67/554801267.db2.gz LHTZAFUDKPYOLQ-UHFFFAOYSA-N 1 0 488.632 5.399 10 0 JKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)c(OC)c2)c1OCc1ccc(Cl)cc1Cl ZINC000013717503 555594743 /nfs/dbraw/zinc/59/47/43/555594743.db2.gz LWQZQMHJGJOUNV-UHFFFAOYSA-N 1 0 490.427 6.321 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000013718847 555594933 /nfs/dbraw/zinc/59/49/33/555594933.db2.gz CWDDPFJUHLEGBB-UHFFFAOYSA-N 1 0 474.370 5.517 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013718806 555594997 /nfs/dbraw/zinc/59/49/97/555594997.db2.gz CTUHSPCWSDWUKI-UHFFFAOYSA-N 1 0 495.244 6.676 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013718649 555595031 /nfs/dbraw/zinc/59/50/31/555595031.db2.gz KRPBZNGEIBXLRA-UHFFFAOYSA-N 1 0 490.825 6.031 10 0 JKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013719361 555595408 /nfs/dbraw/zinc/59/54/08/555595408.db2.gz RCXKNCZASVTBKG-UHFFFAOYSA-N 1 0 456.380 5.378 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013719535 555595557 /nfs/dbraw/zinc/59/55/57/555595557.db2.gz UCYWCLHPEUZUNE-UHFFFAOYSA-N 1 0 470.835 5.987 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013719685 555595599 /nfs/dbraw/zinc/59/55/99/555595599.db2.gz GVXIVOMVYILFFS-UHFFFAOYSA-N 1 0 475.254 6.631 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccccc1 ZINC000013720365 555595960 /nfs/dbraw/zinc/59/59/60/555595960.db2.gz OMRZJSIJWFTJDC-UHFFFAOYSA-N 1 0 456.380 5.725 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013720279 555595973 /nfs/dbraw/zinc/59/59/73/555595973.db2.gz PBBHRIZCEDKLAF-UHFFFAOYSA-N 1 0 476.798 5.989 10 0 JKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000013720082 555595980 /nfs/dbraw/zinc/59/59/80/555595980.db2.gz KSTJUJHRQCCNSD-UHFFFAOYSA-N 1 0 464.444 6.032 10 0 JKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Br)c1OCc1ccc(C)cc1 ZINC000013720740 555596205 /nfs/dbraw/zinc/59/62/05/555596205.db2.gz WEWCWDPRYGZLSK-UHFFFAOYSA-N 1 0 470.407 6.034 10 0 JKAERO COc1ccccc1C[NH2+]Cc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013720423 555596298 /nfs/dbraw/zinc/59/62/98/555596298.db2.gz QKXPOILKOXBWOF-UHFFFAOYSA-N 1 0 460.343 5.474 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013721097 555596542 /nfs/dbraw/zinc/59/65/42/555596542.db2.gz WMLXUOSIIAUENM-UHFFFAOYSA-N 1 0 499.265 7.610 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000013721036 555596591 /nfs/dbraw/zinc/59/65/91/555596591.db2.gz HWPLUBOKFKGOOO-UHFFFAOYSA-N 1 0 465.218 6.667 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013721109 555596789 /nfs/dbraw/zinc/59/67/89/555596789.db2.gz WNRDVJSBXYAVIK-UHFFFAOYSA-N 1 0 450.793 6.567 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013721115 555596955 /nfs/dbraw/zinc/59/69/55/555596955.db2.gz OEYIIQNHTSULCD-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1F ZINC000013721741 555597593 /nfs/dbraw/zinc/59/75/93/555597593.db2.gz BRMQHMNJADNZNJ-UHFFFAOYSA-N 1 0 454.380 5.471 10 0 JKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000013722066 555597799 /nfs/dbraw/zinc/59/77/99/555597799.db2.gz SBTSUHMFLUEVJR-UHFFFAOYSA-N 1 0 491.253 6.248 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c(Cl)c1 ZINC000013722770 555598135 /nfs/dbraw/zinc/59/81/35/555598135.db2.gz NQFZUPNWEQVWJT-UHFFFAOYSA-N 1 0 455.212 7.212 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013722855 555598150 /nfs/dbraw/zinc/59/81/50/555598150.db2.gz MTRKUTDNXXUSKO-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1Cl ZINC000013722859 555598159 /nfs/dbraw/zinc/59/81/59/555598159.db2.gz LAWZOCGKPDDIJV-UHFFFAOYSA-N 1 0 464.820 6.957 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000013722973 555598488 /nfs/dbraw/zinc/59/84/88/555598488.db2.gz ZXJCHTJDUSPUBH-UHFFFAOYSA-N 1 0 489.657 7.865 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013722949 555598509 /nfs/dbraw/zinc/59/85/09/555598509.db2.gz DSHWUQFGCRHWFW-UHFFFAOYSA-N 1 0 485.238 7.220 10 0 JKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1Cl ZINC000013723277 555598693 /nfs/dbraw/zinc/59/86/93/555598693.db2.gz FENFIKORWQKGOD-UHFFFAOYSA-N 1 0 468.783 6.706 10 0 JKAERO Clc1ccc(COc2ccc(C[NH2+]CCc3ccc(Cl)cc3Cl)cc2Br)cc1 ZINC000013723281 555598708 /nfs/dbraw/zinc/59/87/08/555598708.db2.gz OBSWDBOAKNTCDG-UHFFFAOYSA-N 1 0 499.663 7.321 10 0 JKAERO Cc1c(C[NH2+]CCc2ccc(Cl)cc2Cl)c2ccccc2n1Cc1ccccc1Cl ZINC000013723311 555598754 /nfs/dbraw/zinc/59/87/54/555598754.db2.gz YBOCSVBIDZLMOS-UHFFFAOYSA-N 1 0 457.832 7.291 10 0 JKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013723245 555598777 /nfs/dbraw/zinc/59/87/77/555598777.db2.gz DHGPZFLOGXXJEP-UHFFFAOYSA-N 1 0 464.820 6.875 10 0 JKAERO Clc1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c(Cl)c1 ZINC000013723305 555598828 /nfs/dbraw/zinc/59/88/28/555598828.db2.gz SZVJEHLTJBNNBO-UHFFFAOYSA-N 1 0 478.250 7.636 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013725694 555600302 /nfs/dbraw/zinc/60/03/02/555600302.db2.gz NKCWNFFESBNIMZ-LJQANCHMSA-N 1 0 486.425 6.677 10 0 JKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725547 555600334 /nfs/dbraw/zinc/60/03/34/555600334.db2.gz ZZEPTBOAUFNPTA-LJQANCHMSA-N 1 0 458.429 7.082 10 0 JKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013726793 555601024 /nfs/dbraw/zinc/60/10/24/555601024.db2.gz OAFDLBKVBWWTLT-OAHLLOKOSA-N 1 0 463.213 6.583 10 0 JKAERO CCOc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727537 555601233 /nfs/dbraw/zinc/60/12/33/555601233.db2.gz XTHVTNOVUBSERV-UHFFFAOYSA-N 1 0 451.394 5.073 10 0 JKAERO O[C@@H](C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730724 555603337 /nfs/dbraw/zinc/60/33/37/555603337.db2.gz QWEDGMDAUVVFOP-SFHVURJKSA-N 1 0 451.158 5.295 10 0 JKAERO Brc1ccc(-c2ccc(C[NH2+]CCc3c[nH]c4ccccc34)o2)c(Br)c1 ZINC000013730730 555603413 /nfs/dbraw/zinc/60/34/13/555603413.db2.gz JQRSKTDOJODOSG-UHFFFAOYSA-N 1 0 474.196 6.285 10 0 JKAERO O[C@H](C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730727 555603518 /nfs/dbraw/zinc/60/35/18/555603518.db2.gz QWEDGMDAUVVFOP-GOSISDBHSA-N 1 0 451.158 5.295 10 0 JKAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000010313991 555679247 /nfs/dbraw/zinc/67/92/47/555679247.db2.gz RFCVIZSKYWQTFF-UHFFFAOYSA-N 1 0 464.791 5.067 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1OC ZINC000010315553 555682295 /nfs/dbraw/zinc/68/22/95/555682295.db2.gz QLERWIDXTRSYJH-UHFFFAOYSA-N 1 0 469.412 6.346 10 0 JKAERO Cc1c(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315489 555682337 /nfs/dbraw/zinc/68/23/37/555682337.db2.gz MPBRMEWGEUSUMS-ZOLHVZMQSA-N 1 0 481.511 8.143 10 0 JKAERO CC(C)(C)CC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010475341 555718843 /nfs/dbraw/zinc/71/88/43/555718843.db2.gz PYRGBOPKTOIOIR-UHFFFAOYSA-N 1 0 483.288 7.095 10 0 JKAERO COc1cc(Br)cc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccccc1 ZINC000010475271 555718850 /nfs/dbraw/zinc/71/88/50/555718850.db2.gz YPPWLRIAORHSRI-UHFFFAOYSA-N 1 0 465.391 5.850 10 0 JKAERO COc1cc(Br)cc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1 ZINC000010474959 555718861 /nfs/dbraw/zinc/71/88/61/555718861.db2.gz OUJCFTDAYGKWQI-UHFFFAOYSA-N 1 0 456.336 5.055 10 0 JKAERO COc1ccc(CC[NH2+]Cc2cc(Br)cc(OC)c2OCc2ccccc2)cc1OC ZINC000010474635 555718896 /nfs/dbraw/zinc/71/88/96/555718896.db2.gz HNZAFUYZEPTMED-UHFFFAOYSA-N 1 0 486.406 5.386 10 0 JKAERO Brc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccccc1 ZINC000010475310 555718913 /nfs/dbraw/zinc/71/89/13/555718913.db2.gz BGHMVZAYLGZOQD-UHFFFAOYSA-N 1 0 467.245 6.603 10 0 JKAERO COc1ccc(C[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475400 555718939 /nfs/dbraw/zinc/71/89/39/555718939.db2.gz DXHFTKIZMRCAFN-UHFFFAOYSA-N 1 0 491.223 6.089 10 0 JKAERO CC1(C)CC(N(Cc2ccccc2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC(C)(C)[NH2+]1 ZINC000020568211 555821779 /nfs/dbraw/zinc/82/17/79/555821779.db2.gz KDMRKEVAFSCSTQ-UHFFFAOYSA-N 1 0 484.031 6.867 10 0 JKAERO O=C(NC1CCCC1)c1ccc(N2CCC([N@@H+]3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791128 555827486 /nfs/dbraw/zinc/82/74/86/555827486.db2.gz VOTVRTFUEFYBLI-VWLOTQADSA-N 1 0 474.674 5.775 10 0 JKAERO CN1C(=O)N(CCc2ccccc2)C(=O)C12CC[NH+](Cc1ccc(-c3cccc(Cl)c3)o1)CC2 ZINC000014741738 555839149 /nfs/dbraw/zinc/83/91/49/555839149.db2.gz VILDRPYFPHPYFF-UHFFFAOYSA-N 1 0 477.992 5.071 10 0 JKAERO O=C(c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000015001724 555846445 /nfs/dbraw/zinc/84/64/45/555846445.db2.gz HXVYTXARPIYZNR-UHFFFAOYSA-N 1 0 484.571 5.254 10 0 JKAERO CN(Cc1cccc2cccnc21)C(=O)c1cc2cc(C3(O)CC[NH+](CC(C)(C)C)CC3)ccc2o1 ZINC000015006544 555850799 /nfs/dbraw/zinc/85/07/99/555850799.db2.gz IKZXZINWMHFJJR-UHFFFAOYSA-N 1 0 485.628 5.583 10 0 JKAERO C[N@H+](Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012157059 555929025 /nfs/dbraw/zinc/92/90/25/555929025.db2.gz AQBJRECEEJKQJR-UHFFFAOYSA-N 1 0 479.624 5.479 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccccc1Cl ZINC000022936186 555988631 /nfs/dbraw/zinc/98/86/31/555988631.db2.gz WOCRQSTYUTXXII-IBGZPJMESA-N 1 0 481.862 5.654 10 0 JKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022936261 555988979 /nfs/dbraw/zinc/98/89/79/555988979.db2.gz IYWJAQATRJOWFN-IBGZPJMESA-N 1 0 471.856 6.198 10 0 JKAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000022936933 555989779 /nfs/dbraw/zinc/98/97/79/555989779.db2.gz GWHYXCLMZJEOHQ-GOSISDBHSA-N 1 0 482.260 5.365 10 0 JKAERO CC(=O)N1CCC[C@H]2[C@@H](C[C@@H]3CC[C@H]4C(=N3)C[C@@H]3C[C@@H](C)C[C@H]5[C@@H]3C[C@@H]4C[N@H+]5C)C[C@H](C)C[C@H]21 ZINC000056871308 560083165 /nfs/dbraw/zinc/08/31/65/560083165.db2.gz ZGALAVFQYJOLRQ-XLMCSZFMSA-N 1 0 467.742 5.656 10 0 biogenic,in-vitro JKAERO CN(CCC1CC[NH+](Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1 ZINC000000597431 562918291 /nfs/dbraw/zinc/91/82/91/562918291.db2.gz PHAJWHZJGVUZRT-UHFFFAOYSA-N 1 0 490.669 5.035 10 0 JKAERO COc1cc(NC(=O)c2ccc(Cc3ccccc3)cc2)ccc1OCC[NH+](C(C)C)C(C)C ZINC000001551985 562921251 /nfs/dbraw/zinc/92/12/51/562921251.db2.gz RHWZNYPLIQGMDA-UHFFFAOYSA-N 1 0 460.618 6.036 10 0 JKAERO Brc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000003178293 562926670 /nfs/dbraw/zinc/92/66/70/562926670.db2.gz UWGFPAYMTGWPGY-UHFFFAOYSA-N 1 0 463.398 7.727 10 0 JKAERO Cc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(C)cc3)cc([C@@H](O)C[NH2+]C(C)(C)C)c2)cc1 ZINC000004214489 562932693 /nfs/dbraw/zinc/93/26/93/562932693.db2.gz GYJSIOWQEUTITA-VWLOTQADSA-N 1 0 461.558 5.163 10 0 in-man JKAERO CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000013613346 562979829 /nfs/dbraw/zinc/97/98/29/562979829.db2.gz NDZYPHLNJZSQJY-QNWVGRARSA-N 1 0 486.657 5.428 10 0 JKAERO COc1ccc(Cl)cc1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702743 563074702 /nfs/dbraw/zinc/07/47/02/563074702.db2.gz HUKKIICEYSQETK-UHFFFAOYSA-N 1 0 490.007 5.880 10 0 JKAERO Clc1ccc([C@H](c2ccccc2)c2c(OCC[NH+]3CCCCCC3)ccc3ccccc32)cc1 ZINC000028955528 563088280 /nfs/dbraw/zinc/08/82/80/563088280.db2.gz XQULQOHGKIRZPF-PMERELPUSA-N 1 0 470.056 7.928 10 0 JKAERO Cc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(C)cc3)cc([C@H](O)C[NH2+]C(C)(C)C)c2)cc1 ZINC000031495045 563108139 /nfs/dbraw/zinc/10/81/39/563108139.db2.gz GYJSIOWQEUTITA-RUZDIDTESA-N 1 0 461.558 5.163 10 0 in-man JKAERO CC(C)(C)c1ccc([C@H](O)CCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000031597122 563108423 /nfs/dbraw/zinc/10/84/23/563108423.db2.gz DWUQCHRDSFIOAG-GDLZYMKVSA-N 1 0 492.654 6.483 10 0 in-man JKAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000034643022 563114317 /nfs/dbraw/zinc/11/43/17/563114317.db2.gz YJSFAHMGDRBZGH-UHFFFAOYSA-N 1 0 453.590 5.835 10 0 JKAERO Clc1cccc([C@@H](Nc2ccnc3cc(Cl)ccc32)c2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000040956286 563160966 /nfs/dbraw/zinc/16/09/66/563160966.db2.gz UBHRCFWJZMCKSC-MHZLTWQESA-N 1 0 462.424 7.339 10 0 in-vivo JKAERO COc1ccc(C[NH+]2CCC(N(C(=O)c3ccco3)c3ccc(C)c(F)c3)CC2)c(OC)c1 ZINC000034682710 569644065 /nfs/dbraw/zinc/64/40/65/569644065.db2.gz WHYOLRXRWBFTPP-UHFFFAOYSA-N 1 0 452.526 5.056 10 0 JKAERO O=C(c1cccs1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2C(F)(F)F)CC1 ZINC000034683528 569644445 /nfs/dbraw/zinc/64/44/45/569644445.db2.gz YVFVWZJYJUOIIN-UHFFFAOYSA-N 1 0 462.512 6.217 10 0 JKAERO CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1CN(Cc1ccsc1)C(C)C ZINC000034836824 569665938 /nfs/dbraw/zinc/66/59/38/569665938.db2.gz XCAKMFAKLRFDIR-UHFFFAOYSA-N 1 0 451.684 5.049 10 0 JKAERO C[C@@H](Oc1ccc(-c2cnn(C3CC[NH2+]CC3)c2)nc1N)c1c(Cl)ccc(F)c1Cl ZINC000077286102 569705492 /nfs/dbraw/zinc/70/54/92/569705492.db2.gz ZSDTZQWYOPVQMX-GFCCVEGCSA-N 1 0 450.345 5.038 10 0 in-vitro JKAERO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@H+]2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000035636631 569705680 /nfs/dbraw/zinc/70/56/80/569705680.db2.gz RFEKTEIXVDWMKV-UZLDWMDBSA-N 1 0 467.658 5.534 10 0 in-vitro JKAERO Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1C[N@@H+](C[C@H](O)COC(C)C)C(C)C ZINC000036346697 569770690 /nfs/dbraw/zinc/77/06/90/569770690.db2.gz GWBJUIOHINMCEM-QHCPKHFHSA-N 1 0 473.564 5.248 10 0 JKAERO O=C(C[N@@H+]1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1 ZINC000146023897 569867802 /nfs/dbraw/zinc/86/78/02/569867802.db2.gz JILUSNRNKUIVFE-RPBOFIJWSA-N 1 0 473.979 6.325 10 0 JKAERO COc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+]([C@H]3CCCc4ccccc43)CC2)c1 ZINC000245255502 570059990 /nfs/dbraw/zinc/05/99/90/570059990.db2.gz IYYHISJRIGYMRE-VMPREFPWSA-N 1 0 479.624 6.108 10 0 JKAERO CN1c2ccccc2S/C1=C\c1cc(=NCCC[NH+](C)C)n(-c2ccccc2)c2ccccc12 ZINC000407947261 570185681 /nfs/dbraw/zinc/18/56/81/570185681.db2.gz DHPUCQUKFFPTPY-AJHOKYDZSA-N 1 0 466.654 6.023 10 0 JKAERO