smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccco2)Cc2cn(CC3CC3)c3cccc1c23 ZINC000049171541 291273828 /nfs/dbraw/zinc/27/38/28/291273828.db2.gz MGCSWUKASSALOT-VXKWHMMOSA-N 1 0 405.542 4.562 10 0 HJAERO CCOCCC[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000010474667 558257947 /nfs/dbraw/zinc/25/79/47/558257947.db2.gz UOHCGVIUJDZBPO-UHFFFAOYSA-N 1 0 408.336 4.553 10 0 HJAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCCC)c(OCC)c1 ZINC000020932607 558424349 /nfs/dbraw/zinc/42/43/49/558424349.db2.gz VVQWQCVNCDCQQG-UHFFFAOYSA-N 1 0 402.373 4.933 10 0 HJAERO COCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013722713 558582696 /nfs/dbraw/zinc/58/26/96/558582696.db2.gz ZUBGUGHLJUXHHJ-UHFFFAOYSA-N 1 0 403.114 4.598 10 0 HJAERO COCCC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccc(F)c(F)c1 ZINC000035843743 569062406 /nfs/dbraw/zinc/06/24/06/569062406.db2.gz IHPDXRSFQNLCJS-UHFFFAOYSA-N 1 0 402.460 4.992 10 0 HJAERO COc1cccc(C[NH2+]C[C@H](O)c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876262 558419348 /nfs/dbraw/zinc/41/93/48/558419348.db2.gz OLQGSKKCLQSNSO-NRFANRHFSA-N 1 0 415.892 4.890 10 0 HJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936797 558527121 /nfs/dbraw/zinc/52/71/21/558527121.db2.gz YLPYBAQQNTYIRS-FQEVSTJZSA-N 1 0 402.966 4.810 10 0 HJAERO OCCCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013727363 558584945 /nfs/dbraw/zinc/58/49/45/558584945.db2.gz CIROLEZMNSSCRF-UHFFFAOYSA-N 1 0 417.141 4.724 10 0 HJAERO OCCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013727277 558585007 /nfs/dbraw/zinc/58/50/07/558585007.db2.gz RDBQDOSJOTUFLO-UHFFFAOYSA-N 1 0 412.755 4.934 10 0 HJAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCN2CCCC2=O)cc1 ZINC000013727957 558585302 /nfs/dbraw/zinc/58/53/02/558585302.db2.gz BAUSTFICILOCCA-UHFFFAOYSA-N 1 0 402.538 4.829 10 0 HJAERO CC[C@H]([NH2+]Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12)c1ccc(F)cc1 ZINC000023541129 559176836 /nfs/dbraw/zinc/17/68/36/559176836.db2.gz COCUBTNRMRZTPB-FQEVSTJZSA-N 1 0 408.521 4.649 10 0 HJAERO CCCOc1c(Cl)cc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020931906 558424038 /nfs/dbraw/zinc/42/40/38/558424038.db2.gz OZVLXBVTRHAJGZ-UHFFFAOYSA-N 1 0 407.938 4.877 10 0 HJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936298 558527151 /nfs/dbraw/zinc/52/71/51/558527151.db2.gz BHOMSZDSGTXXBZ-LJQANCHMSA-N 1 0 406.929 4.641 10 0 HJAERO CCOc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccccc1 ZINC000013726946 558584770 /nfs/dbraw/zinc/58/47/70/558584770.db2.gz IZXCZHFJAVOESQ-UHFFFAOYSA-N 1 0 422.363 4.679 10 0 HJAERO OCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013726959 558584803 /nfs/dbraw/zinc/58/48/03/558584803.db2.gz AVZUJZUJNFPZOY-UHFFFAOYSA-N 1 0 412.755 4.934 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000013727419 558585015 /nfs/dbraw/zinc/58/50/15/558585015.db2.gz GYDKEKNNQQELMG-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO Cc1ccc(COc2c(Cl)cc(Cl)cc2C[NH2+]CCCN2CCCC2=O)cc1 ZINC000013727953 558585265 /nfs/dbraw/zinc/58/52/65/558585265.db2.gz MFNTZZUXYSZVRA-UHFFFAOYSA-N 1 0 421.368 4.983 10 0 HJAERO O=C(NCC[NH+]1CCCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000006917879 569260495 /nfs/dbraw/zinc/26/04/95/569260495.db2.gz REFRNPWWMHBHCL-UHFFFAOYSA-N 1 0 422.532 4.789 10 0 HJAERO CCCOc1ccc(C[NH2+]CCc2ccc(OC)c(OC)c2)cc1Br ZINC000020925909 558423634 /nfs/dbraw/zinc/42/36/34/558423634.db2.gz QBYDTLXPOSFDPV-UHFFFAOYSA-N 1 0 408.336 4.587 10 0 HJAERO CC(C)(C)NC(=O)COc1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722985 558582924 /nfs/dbraw/zinc/58/29/24/558582924.db2.gz XPHKTWIXLLRDQP-UHFFFAOYSA-N 1 0 409.357 4.619 10 0 HJAERO Brc1ccc(-c2ccc(C[NH2+]C[C@@H]3CCCO3)o2)c(Br)c1 ZINC000013730657 558586436 /nfs/dbraw/zinc/58/64/36/558586436.db2.gz VCLJHGQIOJXHPJ-LBPRGKRZSA-N 1 0 415.125 4.740 10 0 HJAERO CCOCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730668 558586500 /nfs/dbraw/zinc/58/65/00/558586500.db2.gz RWMOPPKOSCISHO-UHFFFAOYSA-N 1 0 417.141 4.988 10 0 HJAERO OCCOCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000010435662 568416333 /nfs/dbraw/zinc/41/63/33/568416333.db2.gz JTNWQULAYOVMQS-UHFFFAOYSA-N 1 0 420.336 4.824 10 0 HJAERO C[N@H+](C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000675058529 569258600 /nfs/dbraw/zinc/25/86/00/569258600.db2.gz KGIJSGZTDNEWPG-RUZDIDTESA-N 1 0 402.582 4.659 10 0 HJAERO COc1ccc(-c2nc3ccccc3c(N3CCC([NH+]4CCCCC4)CC3)n2)cc1 ZINC000009527045 132340543 /nfs/dbraw/zinc/34/05/43/132340543.db2.gz QOBKAZIQBNQBBN-UHFFFAOYSA-N 1 0 402.542 4.760 10 0 HJAERO COc1ccc2cc(C[NH2+][C@@H]3CCCc4ccccc43)c(N3CCSCC3)nc2c1 ZINC000011787748 537034974 /nfs/dbraw/zinc/03/49/74/537034974.db2.gz PUCNXYVCKFISDP-HSZRJFAPSA-N 1 0 419.594 4.964 10 0 HJAERO COc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc(C)c(C)c3)CC2)cc1OC ZINC000034683249 557386204 /nfs/dbraw/zinc/38/62/04/557386204.db2.gz OBTBOTXTIVEREF-UHFFFAOYSA-N 1 0 424.585 4.974 10 0 HJAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1 ZINC000013721596 558582380 /nfs/dbraw/zinc/58/23/80/558582380.db2.gz TUQANOYWYVEGER-UHFFFAOYSA-N 1 0 422.363 4.941 10 0 HJAERO O=C(CCC1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000015076107 558716619 /nfs/dbraw/zinc/71/66/19/558716619.db2.gz ISHYRFOAEARETA-QPJJXVBHSA-N 1 0 406.526 4.602 10 0 HJAERO CCc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCc4cccs4)CC3)c(C)o2)cc1 ZINC000005043628 559236359 /nfs/dbraw/zinc/23/63/59/559236359.db2.gz ZAWAWNLINKLWNG-UHFFFAOYSA-N 1 0 423.582 4.802 10 0 HJAERO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]CCc4ccco4)CC3)cc2)c(C)c1 ZINC000011912685 132352177 /nfs/dbraw/zinc/35/21/77/132352177.db2.gz KRHYEXGGYRARSO-UHFFFAOYSA-N 1 0 417.553 4.950 10 0 HJAERO COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccncc2)CC1 ZINC000040416018 524340234 /nfs/dbraw/zinc/34/02/34/524340234.db2.gz DVXDWNVNWZVACK-UHFFFAOYSA-N 1 0 415.537 4.710 10 0 HJAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936106 558526808 /nfs/dbraw/zinc/52/68/08/558526808.db2.gz KLSAYESSXJCUAY-OAQYLSRUSA-N 1 0 402.966 4.892 10 0 HJAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)ccc1OCc1ccc(Cl)cc1 ZINC000022936104 558526840 /nfs/dbraw/zinc/52/68/40/558526840.db2.gz KLSAYESSXJCUAY-NRFANRHFSA-N 1 0 402.966 4.892 10 0 HJAERO COC[C@H]1CCC[N@@H+](C2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)C1 ZINC000014881962 558676427 /nfs/dbraw/zinc/67/64/27/558676427.db2.gz BXWUFMNJBLJPTO-NRFANRHFSA-N 1 0 413.606 4.533 10 0 HJAERO C[N@H+](C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000536953467 569064405 /nfs/dbraw/zinc/06/44/05/569064405.db2.gz KGIJSGZTDNEWPG-VWLOTQADSA-N 1 0 402.582 4.659 10 0 HJAERO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000019836851 569430974 /nfs/dbraw/zinc/43/09/74/569430974.db2.gz MRMKTMZCBCRULV-OAQYLSRUSA-N 1 0 410.945 4.585 10 0 HJAERO C[NH+](C)[C@H]1CCCC[C@@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043220841 522091704 /nfs/dbraw/zinc/09/17/04/522091704.db2.gz NQRCAVZHOLYEBJ-KBPBESRZSA-N 1 0 413.431 4.883 10 0 HJAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCCOCC ZINC000020929683 558423911 /nfs/dbraw/zinc/42/39/11/558423911.db2.gz ASCRUVQDDVJELO-UHFFFAOYSA-N 1 0 409.162 4.517 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000013727700 558585178 /nfs/dbraw/zinc/58/51/78/558585178.db2.gz HMKOTXXOXILVAN-UHFFFAOYSA-N 1 0 406.501 4.660 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000013727665 558585291 /nfs/dbraw/zinc/58/52/91/558585291.db2.gz BTLQNCSAACTLPS-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO CCCC[N@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058371 569258648 /nfs/dbraw/zinc/25/86/48/569258648.db2.gz BSBTUALBWWFKLD-AREMUKBSSA-N 1 0 402.582 4.661 10 0 HJAERO COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CC[NH+](CCC(C)C)CC2)cc1 ZINC000034682771 557385001 /nfs/dbraw/zinc/38/50/01/557385001.db2.gz JBVUKQDXJRSLBB-UHFFFAOYSA-N 1 0 410.558 4.861 10 0 HJAERO CCN1CCC[C@H]1C[NH2+]Cc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935868 558526365 /nfs/dbraw/zinc/52/63/65/558526365.db2.gz LGWNVCGVMVYQOZ-IBGZPJMESA-N 1 0 406.929 4.641 10 0 HJAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccccc1F ZINC000022936229 558526706 /nfs/dbraw/zinc/52/67/06/558526706.db2.gz VEPJCVDJCHILSU-IBGZPJMESA-N 1 0 421.354 4.741 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013727662 558585281 /nfs/dbraw/zinc/58/52/81/558585281.db2.gz HDZBEBGRRIUCAE-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO Fc1ccc2cc(C[NH2+]C3CC3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1 ZINC000011791228 132350723 /nfs/dbraw/zinc/35/07/23/132350723.db2.gz AZSOTLRLXROYOP-UHFFFAOYSA-N 1 0 410.924 4.606 10 0 HJAERO CCOC(=O)C1(Cc2ccccc2)CC[NH+](Cc2ccc3cccc(OC)c3n2)CC1 ZINC000012317941 558381392 /nfs/dbraw/zinc/38/13/92/558381392.db2.gz YDSAFICHLHYJSN-UHFFFAOYSA-N 1 0 418.537 4.631 10 0 HJAERO CCOc1cc(C[NH2+][C@@H](CC)CO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874704 558418653 /nfs/dbraw/zinc/41/86/53/558418653.db2.gz LHSYFIJMOUQNCQ-SFHVURJKSA-N 1 0 422.363 4.596 10 0 HJAERO CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CC[NH+](CC(C)(C)C)CC2 ZINC000014538003 559167856 /nfs/dbraw/zinc/16/78/56/559167856.db2.gz FLKZQTWEISPZEN-UHFFFAOYSA-N 1 0 407.558 4.505 10 0 HJAERO CC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1 ZINC000037524145 571314014 /nfs/dbraw/zinc/31/40/14/571314014.db2.gz SEFPWBWFCUJBGM-JTHBVZDNSA-N 1 0 400.513 4.685 10 0 HJAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(OC)cc2)cc1OCC ZINC000020932456 558424050 /nfs/dbraw/zinc/42/40/50/558424050.db2.gz WCDUOBPKVMOSJX-UHFFFAOYSA-N 1 0 422.363 4.978 10 0 HJAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccccc1F ZINC000022936226 558526695 /nfs/dbraw/zinc/52/66/95/558526695.db2.gz VEPJCVDJCHILSU-LJQANCHMSA-N 1 0 421.354 4.741 10 0 HJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936305 558527198 /nfs/dbraw/zinc/52/71/98/558527198.db2.gz ZCYDBTXBRHBDJD-SFHVURJKSA-N 1 0 406.929 4.641 10 0 HJAERO COc1cc(C[NH2+]CCCCCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000013727228 558584742 /nfs/dbraw/zinc/58/47/42/558584742.db2.gz ROTKTGRYKPZFLM-UHFFFAOYSA-N 1 0 422.363 4.597 10 0 HJAERO c1ccc(-n2nnnc2Oc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)cc1 ZINC000013729519 558585855 /nfs/dbraw/zinc/58/58/55/558585855.db2.gz REKXVVNTFWGJMA-UHFFFAOYSA-N 1 0 401.514 4.513 10 0 HJAERO CC1=C([C@H](C)[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O)CC[C@@H]2C1=C[C@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C ZINC000035643842 558794812 /nfs/dbraw/zinc/79/48/12/558794812.db2.gz MNUNKCHZNVYRDJ-VEBTWXCXSA-N 1 0 411.630 4.762 10 0 in-vitro HJAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCC)c(Br)c1 ZINC000013720175 560827415 /nfs/dbraw/zinc/82/74/15/560827415.db2.gz UPJDZWASQBMIBH-UHFFFAOYSA-N 1 0 423.189 4.907 10 0 HJAERO CC(C)(C)C[NH+]1CCC(Oc2cccc(C(=O)NCc3cccc4[nH]ccc43)c2)CC1 ZINC000012478914 568838621 /nfs/dbraw/zinc/83/86/21/568838621.db2.gz NSGUFKAJRNPAGK-UHFFFAOYSA-N 1 0 419.569 4.987 10 0 HJAERO CC1CCN(c2nc3ccc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cc3s2)CC1 ZINC000006806290 569043788 /nfs/dbraw/zinc/04/37/88/569043788.db2.gz YTOUPAWDNRXCSH-SFHVURJKSA-N 1 0 414.619 4.527 10 0 HJAERO Clc1ccc2cc(C[NH2+]CCc3c[nH]c4ccccc34)c(N3CCOCC3)nc2c1 ZINC000011977516 132352778 /nfs/dbraw/zinc/35/27/78/132352778.db2.gz GNILIONVDRREBP-UHFFFAOYSA-N 1 0 420.944 4.538 10 0 HJAERO CCCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccc(OC)cc2OC)CC1 ZINC000034683000 557385508 /nfs/dbraw/zinc/38/55/08/557385508.db2.gz OYNWXJDVLZBGLV-UHFFFAOYSA-N 1 0 410.558 4.810 10 0 HJAERO O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@H+](Cc2cccn2-c2ccccn2)C1 ZINC000012199395 558350828 /nfs/dbraw/zinc/35/08/28/558350828.db2.gz QVUVLAQDTAVPNA-SFHVURJKSA-N 1 0 413.443 4.986 10 0 HJAERO CCOc1cccc(CNC[C@H]2CCC[N@@H+]2CC)c1OCc1ccc(Cl)cc1 ZINC000022936992 558527081 /nfs/dbraw/zinc/52/70/81/558527081.db2.gz DYGZEPUDORBIOB-OAQYLSRUSA-N 1 0 402.966 4.892 10 0 HJAERO Cc1c(C[NH2+]CCCN2CCCC2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000013728033 558585424 /nfs/dbraw/zinc/58/54/24/558585424.db2.gz OQIORLMLNZDBKN-UHFFFAOYSA-N 1 0 409.961 4.754 10 0 HJAERO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1 ZINC000004886370 559197017 /nfs/dbraw/zinc/19/70/17/559197017.db2.gz VLHNRNNLYFULNE-SFHVURJKSA-N 1 0 411.571 4.843 10 0 HJAERO Cc1ccc(C2(c3noc(CN(C)C[C@@H]4CC[N@@H+](CC(C)C)C4)n3)CCCC2)cc1 ZINC000012430918 568722305 /nfs/dbraw/zinc/72/23/05/568722305.db2.gz PRNYPEJOHQOALO-NRFANRHFSA-N 1 0 410.606 4.648 10 0 HJAERO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccncc2C)c(F)c1 ZINC000055166219 569391698 /nfs/dbraw/zinc/39/16/98/569391698.db2.gz YULCQQIHIMKASG-UHFFFAOYSA-N 1 0 402.473 4.680 10 0 HJAERO O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000012056979 558316371 /nfs/dbraw/zinc/31/63/71/558316371.db2.gz DGHKNMUVYJPBNT-HDFUYHJRSA-N 1 0 424.972 4.683 10 0 HJAERO C[NH+](C)CCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013736475 558588622 /nfs/dbraw/zinc/58/86/22/558588622.db2.gz XNWSLEOQFDUMSV-UHFFFAOYSA-N 1 0 416.157 4.513 10 0 HJAERO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CC[NH2+]CC1 ZINC000143400260 568455445 /nfs/dbraw/zinc/45/54/45/568455445.db2.gz HZELMRIHKROBIZ-UHFFFAOYSA-N 1 0 408.386 4.510 10 0 HJAERO CCC[N@H+](CC)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536954311 569064402 /nfs/dbraw/zinc/06/44/02/569064402.db2.gz OZOZRDLGMDPGPZ-SANMLTNESA-N 1 0 402.582 4.661 10 0 HJAERO COc1cccc(-c2cccc(NC(=O)C3CC[NH+](Cc4ccc(O)cc4)CC3)c2)c1 ZINC000012373270 558390651 /nfs/dbraw/zinc/39/06/51/558390651.db2.gz MWEPPIVNKUHBAK-UHFFFAOYSA-N 1 0 416.521 4.919 10 0 HJAERO COc1ccc(CC[NH2+]Cc2cccc(OC)c2OCc2ccc(C)cc2)cc1OC ZINC000020873948 558418301 /nfs/dbraw/zinc/41/83/01/558418301.db2.gz FYNOQYBMZGGPCY-UHFFFAOYSA-N 1 0 421.537 4.932 10 0 HJAERO CCCOc1c(Br)cc(C[NH2+]CCCOCC)cc1Br ZINC000020926781 558423656 /nfs/dbraw/zinc/42/36/56/558423656.db2.gz CGARHKYPNLRHNX-UHFFFAOYSA-N 1 0 409.162 4.517 10 0 HJAERO COc1cccc(CN(C)C(=O)c2cccc(OC3CC[NH+](C4CCCC4)CC3)c2)c1 ZINC000013636569 558554336 /nfs/dbraw/zinc/55/43/36/558554336.db2.gz CZRGIJRBYURWTC-UHFFFAOYSA-N 1 0 422.569 4.753 10 0 HJAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000013719079 558580735 /nfs/dbraw/zinc/58/07/35/558580735.db2.gz RRCNBVMKYLAZQB-UHFFFAOYSA-N 1 0 412.917 4.664 10 0 HJAERO O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CC[NH+](Cc2ccccn2)CC1 ZINC000012448951 558648785 /nfs/dbraw/zinc/64/87/85/558648785.db2.gz ODACFRGBABDHBK-UHFFFAOYSA-N 1 0 412.493 4.741 10 0 HJAERO Cc1ccc(C(=O)Nc2ccc(N3CCC([NH2+]Cc4ccncc4)CC3)cc2)c(C)c1 ZINC000015071436 568749180 /nfs/dbraw/zinc/74/91/80/568749180.db2.gz BYSVJVSCESYKMB-UHFFFAOYSA-N 1 0 414.553 4.709 10 0 HJAERO CC(C)=CCC[C@@H](C)[N@H+](C)Cc1nc(-c2ccccc2NS(C)(=O)=O)oc1C ZINC000055035782 569376231 /nfs/dbraw/zinc/37/62/31/569376231.db2.gz UAGQREPIMHALLG-MRXNPFEDSA-N 1 0 405.564 4.588 10 0 HJAERO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000019836853 569430960 /nfs/dbraw/zinc/43/09/60/569430960.db2.gz MRMKTMZCBCRULV-NRFANRHFSA-N 1 0 410.945 4.585 10 0 HJAERO CC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2F)C[C@@H]1c1cccc(F)c1 ZINC000037524146 571313991 /nfs/dbraw/zinc/31/39/91/571313991.db2.gz SEFPWBWFCUJBGM-FYYLOGMGSA-N 1 0 400.513 4.685 10 0 HJAERO COc1ccc(C[NH+]2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1O ZINC000034683495 557386621 /nfs/dbraw/zinc/38/66/21/557386621.db2.gz YDPHTKABYPTVGH-UHFFFAOYSA-N 1 0 416.521 4.712 10 0 HJAERO O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)c1ccc(Br)cc1 ZINC000005331732 557645141 /nfs/dbraw/zinc/64/51/41/557645141.db2.gz MCKGABNNQJVLND-UHFFFAOYSA-N 1 0 406.303 4.623 10 0 HJAERO COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc1 ZINC000005554795 557661768 /nfs/dbraw/zinc/66/17/68/557661768.db2.gz OAUAZSARWXLTBO-ZPZUNKDASA-N 1 0 407.510 4.931 10 0 HJAERO CCOc1c(C[NH2+]CCc2c[nH]c3ccccc23)cc(Br)cc1OC ZINC000020476860 558374509 /nfs/dbraw/zinc/37/45/09/558374509.db2.gz XBNFCFVKUSNPDT-UHFFFAOYSA-N 1 0 403.320 4.670 10 0 HJAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)ccc1OCc1ccccc1Cl ZINC000022936113 558526799 /nfs/dbraw/zinc/52/67/99/558526799.db2.gz FXYHZWGDAFQTCZ-HXUWFJFHSA-N 1 0 402.966 4.892 10 0 HJAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Br)c1OCC ZINC000013719000 558580828 /nfs/dbraw/zinc/58/08/28/558580828.db2.gz VFHDOFASPAEPMB-UHFFFAOYSA-N 1 0 408.336 4.587 10 0 HJAERO COc1ccccc1CNC(=O)c1ccc(C)nc1C1CC[NH+](CCC(C)C)CC1 ZINC000034726004 558783535 /nfs/dbraw/zinc/78/35/35/558783535.db2.gz YEZGPOBFFMGCQU-UHFFFAOYSA-N 1 0 409.574 4.554 10 0 HJAERO CCCCOCCC[NH2+]Cc1cc(Br)cc(Br)c1OC ZINC000013719969 560827469 /nfs/dbraw/zinc/82/74/69/560827469.db2.gz VCPQJKCCZYLYAZ-UHFFFAOYSA-N 1 0 409.162 4.517 10 0 HJAERO O=C(CCc1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000096363671 568739466 /nfs/dbraw/zinc/73/94/66/568739466.db2.gz YQMAWVQXTJDEDG-UHFFFAOYSA-N 1 0 416.569 4.639 10 0 HJAERO Cc1nn(-c2ccc(F)cc2F)c(OCC(F)(F)F)c1C[NH2+]C1CCCCC1 ZINC000536555957 569062881 /nfs/dbraw/zinc/06/28/81/569062881.db2.gz RCEQKTKPHKZEPM-UHFFFAOYSA-N 1 0 403.395 4.822 10 0 HJAERO Cc1ccc(C(=O)NCc2ccc(F)cc2)c(C2CC[NH+](Cc3ccsc3)CC2)n1 ZINC000037553933 571314036 /nfs/dbraw/zinc/31/40/36/571314036.db2.gz LSZQYPWGLPBXJR-UHFFFAOYSA-N 1 0 423.557 4.900 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000013727432 558584978 /nfs/dbraw/zinc/58/49/78/558584978.db2.gz UYSNPIKRIMHXKO-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO CC[NH+](CC)CCNC(=O)c1cc(Nc2cccc(SC)c2)nc2ccccc21 ZINC000004911425 559202709 /nfs/dbraw/zinc/20/27/09/559202709.db2.gz FVJRBNJYGWHULE-UHFFFAOYSA-N 1 0 408.571 4.772 10 0 HJAERO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H](C)O ZINC000036302196 569128676 /nfs/dbraw/zinc/12/86/76/569128676.db2.gz GLLZSGALJWQRSD-GOSISDBHSA-N 1 0 409.530 4.574 10 0 HJAERO COc1cc(C[NH+]2CCC(N(C(=O)C(C)C)c3ccc(C)c(F)c3)CC2)ccc1O ZINC000034683630 557386987 /nfs/dbraw/zinc/38/69/87/557386987.db2.gz NYYRFKORQYJZSM-UHFFFAOYSA-N 1 0 414.521 4.502 10 0 HJAERO CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000020873842 558418267 /nfs/dbraw/zinc/41/82/67/558418267.db2.gz AMOMBNGQFNBGGK-UHFFFAOYSA-N 1 0 422.363 4.861 10 0 HJAERO C[NH+](C)CCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876478 558419310 /nfs/dbraw/zinc/41/93/10/558419310.db2.gz WSUYDZDEVOQANK-UHFFFAOYSA-N 1 0 411.771 4.723 10 0 HJAERO CCCOc1c(C[NH2+]CCc2ccccc2OC)cc(Br)cc1OC ZINC000020934417 558424320 /nfs/dbraw/zinc/42/43/20/558424320.db2.gz MKYZRMNSFKEPST-UHFFFAOYSA-N 1 0 408.336 4.587 10 0 HJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000022936303 558527176 /nfs/dbraw/zinc/52/71/76/558527176.db2.gz ZCYDBTXBRHBDJD-GOSISDBHSA-N 1 0 406.929 4.641 10 0 HJAERO Cc1cc(C[NH3+])cc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725259387 559163202 /nfs/dbraw/zinc/16/32/02/559163202.db2.gz FJZOERMDSQGZBE-UHFFFAOYSA-N 1 0 414.505 4.597 10 0 HJAERO C[N@H+](Cc1ccc(OCCNC(=O)C2CCC2)cc1)Cc1cccc2ccccc21 ZINC000012244563 568455847 /nfs/dbraw/zinc/45/58/47/568455847.db2.gz CVLUGLIMTJUYHP-UHFFFAOYSA-N 1 0 402.538 4.767 10 0 HJAERO FC(F)(F)c1ccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)cc1 ZINC000073684909 527681621 /nfs/dbraw/zinc/68/16/21/527681621.db2.gz DRRFFHUVHITZFF-OAHLLOKOSA-N 1 0 413.447 4.636 10 0 HJAERO Cc1c(C(=O)Nc2ccc(C)cc2)cc(-c2ccccc2)n1CCC[NH+]1CCOCC1 ZINC000020224138 558349331 /nfs/dbraw/zinc/34/93/31/558349331.db2.gz KDSSKLRJCGAHJP-UHFFFAOYSA-N 1 0 417.553 4.747 10 0 HJAERO COc1cccc(C[NH2+]C[C@@H](O)c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876260 558419282 /nfs/dbraw/zinc/41/92/82/558419282.db2.gz OLQGSKKCLQSNSO-OAQYLSRUSA-N 1 0 415.892 4.890 10 0 HJAERO Clc1ccc(COc2ccc(C[NH2+]C[C@H]3CCCO3)cc2Br)cc1 ZINC000020876443 558419284 /nfs/dbraw/zinc/41/92/84/558419284.db2.gz NKPYBYQPVWLRMK-QGZVFWFLSA-N 1 0 410.739 4.950 10 0 HJAERO CCCOc1c(Br)cc(C[NH2+]CCCOC(C)C)cc1Br ZINC000020927022 558423988 /nfs/dbraw/zinc/42/39/88/558423988.db2.gz YVQQOEIHFWYYQJ-UHFFFAOYSA-N 1 0 423.189 4.905 10 0 HJAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936249 558526629 /nfs/dbraw/zinc/52/66/29/558526629.db2.gz HNTZFGXWMIUGFM-HXUWFJFHSA-N 1 0 402.966 4.892 10 0 HJAERO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000022936794 558527105 /nfs/dbraw/zinc/52/71/05/558527105.db2.gz YLPYBAQQNTYIRS-HXUWFJFHSA-N 1 0 402.966 4.810 10 0 HJAERO COc1cc(C[NH2+]Cc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731472 558586918 /nfs/dbraw/zinc/58/69/18/558586918.db2.gz UIBVWCVWOXGARE-UHFFFAOYSA-N 1 0 404.510 4.619 10 0 HJAERO COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](CC(C)C)CC3)ccc2o1 ZINC000014986478 558692821 /nfs/dbraw/zinc/69/28/21/558692821.db2.gz BFOXWCKCIMQZBA-UHFFFAOYSA-N 1 0 422.525 4.633 10 0 HJAERO CCCCOCCC[NH2+]Cc1cc(Br)cc(Br)c1OCC ZINC000013719966 560827426 /nfs/dbraw/zinc/82/74/26/560827426.db2.gz NHVYDJGCEKBHPW-UHFFFAOYSA-N 1 0 423.189 4.907 10 0 HJAERO Cc1ccc(C2(c3noc(CN(C)C[C@H]4CC[N@@H+](CC(C)C)C4)n3)CCCC2)cc1 ZINC000012430919 568722292 /nfs/dbraw/zinc/72/22/92/568722292.db2.gz PRNYPEJOHQOALO-OAQYLSRUSA-N 1 0 410.606 4.648 10 0 HJAERO COc1cc2c(cc1OC)C(Cc1cccc(OCc3ccccc3)c1)=[N+](C)CC2 ZINC000048522810 569358377 /nfs/dbraw/zinc/35/83/77/569358377.db2.gz ZPVMJPLKYNTDTL-UHFFFAOYSA-N 1 0 402.514 4.513 10 0 HJAERO CCCOc1c(C[NH2+]CCc2ccc(OC)cc2)cc(Br)cc1OC ZINC000020934270 558424404 /nfs/dbraw/zinc/42/44/04/558424404.db2.gz ZYBFSGVFTCZKKQ-UHFFFAOYSA-N 1 0 408.336 4.587 10 0 HJAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccccc1 ZINC000022936247 558526644 /nfs/dbraw/zinc/52/66/44/558526644.db2.gz HNTZFGXWMIUGFM-FQEVSTJZSA-N 1 0 402.966 4.892 10 0 HJAERO COc1cc(Br)cc(C[NH2+]CCCOC(C)C)c1OCc1ccccc1 ZINC000013722105 558582558 /nfs/dbraw/zinc/58/25/58/558582558.db2.gz YKSJKBREEVKSSD-UHFFFAOYSA-N 1 0 422.363 4.941 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000013727704 558585249 /nfs/dbraw/zinc/58/52/49/558585249.db2.gz KWDZVMUKHXWIMQ-UHFFFAOYSA-N 1 0 406.501 4.660 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 ZINC000013728014 558585408 /nfs/dbraw/zinc/58/54/08/558585408.db2.gz HNTZVIUCVFPGLT-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO C[N@H+](CCc1ccccc1)[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 ZINC000012191881 558347819 /nfs/dbraw/zinc/34/78/19/558347819.db2.gz NOTHZXBVDRUGTR-SFHVURJKSA-N 1 0 405.464 4.876 10 0 HJAERO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000022936300 558526977 /nfs/dbraw/zinc/52/69/77/558526977.db2.gz BHOMSZDSGTXXBZ-IBGZPJMESA-N 1 0 406.929 4.641 10 0 HJAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936781 558527091 /nfs/dbraw/zinc/52/70/91/558527091.db2.gz VAVVYECTKJISMJ-NRFANRHFSA-N 1 0 417.391 4.910 10 0 HJAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccccc1 ZINC000013722308 558582701 /nfs/dbraw/zinc/58/27/01/558582701.db2.gz UPXXFKCSLNZJMB-UHFFFAOYSA-N 1 0 408.336 4.553 10 0 HJAERO CCOc1ccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+](C)C(C)C)cc1 ZINC000036344141 569142552 /nfs/dbraw/zinc/14/25/52/569142552.db2.gz ARLHPCVIOYSTSL-XMMPIXPASA-N 1 0 407.558 4.720 10 0 HJAERO O=C(NCCc1ccccn1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000034672627 557363290 /nfs/dbraw/zinc/36/32/90/557363290.db2.gz BGJPWSNKZGKPFF-UHFFFAOYSA-N 1 0 413.565 4.509 10 0 HJAERO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 ZINC000012191877 558347918 /nfs/dbraw/zinc/34/79/18/558347918.db2.gz NOTHZXBVDRUGTR-GOSISDBHSA-N 1 0 405.464 4.876 10 0 HJAERO COc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873830 558418315 /nfs/dbraw/zinc/41/83/15/558418315.db2.gz IROMQPUWZGVXMI-SFHVURJKSA-N 1 0 420.347 4.614 10 0 HJAERO CCN1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935871 558526604 /nfs/dbraw/zinc/52/66/04/558526604.db2.gz DBQBGAYWVZTAQO-QGZVFWFLSA-N 1 0 406.929 4.641 10 0 HJAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936210 558526776 /nfs/dbraw/zinc/52/67/76/558526776.db2.gz ZYXDOFYZCXZSCZ-HXUWFJFHSA-N 1 0 421.354 4.741 10 0 HJAERO CC[N@@H+]1CCC[C@@H]1CNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936829 558527001 /nfs/dbraw/zinc/52/70/01/558527001.db2.gz GOSIMRQEFIMMAU-LJQANCHMSA-N 1 0 406.929 4.641 10 0 HJAERO COc1c(Br)cc(C[NH2+]CCc2ccc(F)cc2)cc1Br ZINC000020927291 568460538 /nfs/dbraw/zinc/46/05/38/568460538.db2.gz DDRMFDOTOLZLPN-UHFFFAOYSA-N 1 0 417.116 4.692 10 0 HJAERO CCCC[N@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952229 569064431 /nfs/dbraw/zinc/06/44/31/569064431.db2.gz BSBTUALBWWFKLD-SANMLTNESA-N 1 0 402.582 4.661 10 0 HJAERO Cc1nc(N2CCC([NH2+][C@H](C)Cc3ccsc3)CC2)nc2cc3c(cc12)CCC3 ZINC000011910956 132352112 /nfs/dbraw/zinc/35/21/12/132352112.db2.gz FEGJJEKREWVVJK-MRXNPFEDSA-N 1 0 406.599 4.678 10 0 HJAERO COc1cc(Cl)cc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1 ZINC000010474964 558258216 /nfs/dbraw/zinc/25/82/16/558258216.db2.gz LFZHSDBVACQBBD-UHFFFAOYSA-N 1 0 411.885 4.946 10 0 HJAERO O=C1CC[C@@H]2C[N@@H+](Cc3cccc4ccccc43)CC[C@@H]2N1Cc1ccc(F)cc1 ZINC000011964308 558304055 /nfs/dbraw/zinc/30/40/55/558304055.db2.gz RNRWBOPLQUYOKA-RDGATRHJSA-N 1 0 402.513 4.992 10 0 HJAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000022936213 558526672 /nfs/dbraw/zinc/52/66/72/558526672.db2.gz ZYXDOFYZCXZSCZ-FQEVSTJZSA-N 1 0 421.354 4.741 10 0 HJAERO COc1cc(C[NH2+]CCCn2ccnc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000010314089 557859430 /nfs/dbraw/zinc/85/94/30/557859430.db2.gz KSBVLGALJQGFKC-UHFFFAOYSA-N 1 0 420.340 4.957 10 0 HJAERO COc1cc(C[NH2+]CCCn2ccnc2)ccc1OCc1c(Cl)cccc1Cl ZINC000010314086 557859506 /nfs/dbraw/zinc/85/95/06/557859506.db2.gz KNWZQAWTAPLDHQ-UHFFFAOYSA-N 1 0 420.340 4.957 10 0 HJAERO O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CCC2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000012056980 558316377 /nfs/dbraw/zinc/31/63/77/558316377.db2.gz DGHKNMUVYJPBNT-OXHGWOFKSA-N 1 0 424.972 4.683 10 0 HJAERO CCOc1cc(C[NH2+][C@H](CC)CO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874706 558418879 /nfs/dbraw/zinc/41/88/79/558418879.db2.gz LHSYFIJMOUQNCQ-GOSISDBHSA-N 1 0 422.363 4.596 10 0 HJAERO CCN1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000022935866 558526378 /nfs/dbraw/zinc/52/63/78/558526378.db2.gz LGWNVCGVMVYQOZ-LJQANCHMSA-N 1 0 406.929 4.641 10 0 HJAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)ccc1OCc1ccccc1Cl ZINC000022936109 558526857 /nfs/dbraw/zinc/52/68/57/558526857.db2.gz FXYHZWGDAFQTCZ-FQEVSTJZSA-N 1 0 402.966 4.892 10 0 HJAERO OCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013726950 558584756 /nfs/dbraw/zinc/58/47/56/558584756.db2.gz DEUNJTRCVFXCIS-UHFFFAOYSA-N 1 0 412.755 4.934 10 0 HJAERO CCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1F ZINC000013729959 558586031 /nfs/dbraw/zinc/58/60/31/558586031.db2.gz ALHATHGADBQRFY-UHFFFAOYSA-N 1 0 409.457 4.822 10 0 HJAERO CC[C@H]1C[N@H+](CCC(=O)N2CCC[C@H]2c2nccs2)Cc2ccc(Cl)cc2O1 ZINC000244715857 523272042 /nfs/dbraw/zinc/27/20/42/523272042.db2.gz LDPZLSXXAAZIHS-ROUUACIJSA-N 1 0 419.978 4.523 10 0 HJAERO CCC[NH+]1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCC4)CC1 ZINC000002921822 534936243 /nfs/dbraw/zinc/93/62/43/534936243.db2.gz VVNWPZKBTRWLPZ-UHFFFAOYSA-N 1 0 406.599 4.693 10 0 HJAERO COc1ccc2cc(C[NH2+][C@H]3CCCc4ccccc43)c(N3CCSCC3)nc2c1 ZINC000011787749 537035425 /nfs/dbraw/zinc/03/54/25/537035425.db2.gz PUCNXYVCKFISDP-QHCPKHFHSA-N 1 0 419.594 4.964 10 0 HJAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccccc1F ZINC000010314040 557859456 /nfs/dbraw/zinc/85/94/56/557859456.db2.gz FJSQSJUKBPIVMS-UHFFFAOYSA-N 1 0 417.912 4.833 10 0 HJAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccccc1Cl ZINC000010314043 557859477 /nfs/dbraw/zinc/85/94/77/557859477.db2.gz NHCYKPPZKDNSTH-UHFFFAOYSA-N 1 0 420.340 4.957 10 0 HJAERO COc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873832 558418308 /nfs/dbraw/zinc/41/83/08/558418308.db2.gz IROMQPUWZGVXMI-GOSISDBHSA-N 1 0 420.347 4.614 10 0 HJAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccncc2)cc1Br ZINC000020926991 558423972 /nfs/dbraw/zinc/42/39/72/558423972.db2.gz KOHYTUIPZDGKIF-UHFFFAOYSA-N 1 0 414.141 4.685 10 0 HJAERO CCOc1cccc(CNC[C@@H]2CCC[N@@H+]2CC)c1OCc1ccc(Cl)cc1 ZINC000022936986 558527126 /nfs/dbraw/zinc/52/71/26/558527126.db2.gz DYGZEPUDORBIOB-NRFANRHFSA-N 1 0 402.966 4.892 10 0 HJAERO COc1cc(C[NH2+]Cc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731358 558586741 /nfs/dbraw/zinc/58/67/41/558586741.db2.gz VOPQLYFMRQAFRM-UHFFFAOYSA-N 1 0 424.928 4.964 10 0 HJAERO COc1ccc([C@@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@@H]23)OCO4)cc1 ZINC000105421504 559162842 /nfs/dbraw/zinc/16/28/42/559162842.db2.gz OAUAZSARWXLTBO-AMDXRBSFSA-N 1 0 407.510 4.931 10 0 HJAERO OC[C@@]1(CCCc2ccccc2)CCC[N@H+](Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000012317387 568467368 /nfs/dbraw/zinc/46/73/68/568467368.db2.gz OXJADLTXBIJXMV-VWLOTQADSA-N 1 0 407.533 4.813 10 0 HJAERO O=C(C[N@@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ccc(Cl)cc1)Nc1ccc2c[nH]nc2c1 ZINC000536558810 569062839 /nfs/dbraw/zinc/06/28/39/569062839.db2.gz KGEOKGBTXBUYRB-SFGWALBWSA-N 1 0 422.960 4.746 10 0 HJAERO CCc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034683073 557385877 /nfs/dbraw/zinc/38/58/77/557385877.db2.gz FLNKHXYONBRMTP-UHFFFAOYSA-N 1 0 422.569 4.674 10 0 HJAERO Cc1cccc2cc(C[NH+]3CCN(c4cccnc4)CC3)c(-c3cccs3)nc12 ZINC000072475471 558983638 /nfs/dbraw/zinc/98/36/38/558983638.db2.gz VFUVSHPHDVBSJU-UHFFFAOYSA-N 1 0 400.551 4.989 10 0 HJAERO CC[C@@H]([NH2+]Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12)c1ccc(F)cc1 ZINC000023541124 559176838 /nfs/dbraw/zinc/17/68/38/559176838.db2.gz COCUBTNRMRZTPB-HXUWFJFHSA-N 1 0 408.521 4.649 10 0 HJAERO COc1cccc(NC(=O)N(Cc2ccco2)C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000006867013 569159673 /nfs/dbraw/zinc/15/96/73/569159673.db2.gz UITHSMOSSHNWCK-UHFFFAOYSA-N 1 0 419.525 4.987 10 0 HJAERO CC1(C)C[C@H]([NH2+]CC2CCCCC2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531687 291273789 /nfs/dbraw/zinc/27/37/89/291273789.db2.gz HGRRFGYXQVDQTB-NBMBROAQSA-N 1 0 404.639 4.551 10 0 HJAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCCn2ccnc2)cc1 ZINC000010314125 557859415 /nfs/dbraw/zinc/85/94/15/557859415.db2.gz IZEPQKRQDMKIEH-UHFFFAOYSA-N 1 0 414.347 4.713 10 0 HJAERO COC(=O)c1sc2nc(C[NH+]3CCCCC3)ccc2c1NC(=O)c1cccc(C)c1 ZINC000012151983 558339375 /nfs/dbraw/zinc/33/93/75/558339375.db2.gz FNRJENLBEKCPBH-UHFFFAOYSA-N 1 0 423.538 4.630 10 0 HJAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccccc2OC)cc1OCC ZINC000020932602 558424386 /nfs/dbraw/zinc/42/43/86/558424386.db2.gz HOMTYXPGNWZXCC-UHFFFAOYSA-N 1 0 422.363 4.978 10 0 HJAERO O=C(NCCCOc1ccc(C[N@H+]2CC=C(c3ccccc3)CC2)cc1)c1ccco1 ZINC000015001649 558698095 /nfs/dbraw/zinc/69/80/95/558698095.db2.gz TYMDUEPJAPULFF-UHFFFAOYSA-N 1 0 416.521 4.768 10 0 HJAERO COc1c(Br)cc(C[NH2+]CCc2ccccc2F)cc1Br ZINC000020927285 568460548 /nfs/dbraw/zinc/46/05/48/568460548.db2.gz ZLCFFICHJISIFB-UHFFFAOYSA-N 1 0 417.116 4.692 10 0 HJAERO Cn1cc(C[NH2+]Cc2ccc3nonc3c2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000055575763 568779781 /nfs/dbraw/zinc/77/97/81/568779781.db2.gz IEGHSFANUUUGAU-UHFFFAOYSA-N 1 0 411.465 4.705 10 0 HJAERO CN(C)c1ccc([C@@H]2c3cc4c(cc3O[C@@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc1 ZINC000005248123 557641666 /nfs/dbraw/zinc/64/16/66/557641666.db2.gz USKJNHPBPLFYBJ-QGDZQMKYSA-N 1 0 420.553 4.988 10 0 HJAERO CC(C)C[N@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955465 569064414 /nfs/dbraw/zinc/06/44/14/569064414.db2.gz YUSDPQAIEGQWBG-SANMLTNESA-N 1 0 402.582 4.517 10 0 HJAERO CCOc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+](C)C(C)C)cc1 ZINC000036344140 569142491 /nfs/dbraw/zinc/14/24/91/569142491.db2.gz ARLHPCVIOYSTSL-DEOSSOPVSA-N 1 0 407.558 4.720 10 0 HJAERO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000034683533 557386627 /nfs/dbraw/zinc/38/66/27/557386627.db2.gz ZHKZKBYDXWVCHK-UHFFFAOYSA-N 1 0 419.500 4.541 10 0 HJAERO Clc1ccc(COc2ccc(C[NH2+]C[C@@H]3CCCO3)cc2Br)cc1 ZINC000020876441 558419422 /nfs/dbraw/zinc/41/94/22/558419422.db2.gz NKPYBYQPVWLRMK-KRWDZBQOSA-N 1 0 410.739 4.950 10 0 HJAERO CCOc1cccc(CNC[C@@H]2CCC[N@@H+]2CC)c1OCc1ccccc1Cl ZINC000022936969 558527162 /nfs/dbraw/zinc/52/71/62/558527162.db2.gz IWCISWCBDZEMNS-FQEVSTJZSA-N 1 0 402.966 4.892 10 0 HJAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccc(C)cc1 ZINC000013722599 558582772 /nfs/dbraw/zinc/58/27/72/558582772.db2.gz XOSFZQGKGNPEGZ-UHFFFAOYSA-N 1 0 422.363 4.861 10 0 HJAERO O=C1CCCN1CCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000013727585 558584904 /nfs/dbraw/zinc/58/49/04/558584904.db2.gz SNZJORAWVXPSDL-UHFFFAOYSA-N 1 0 407.341 4.675 10 0 HJAERO C[C@H](NC(=O)C1CC[NH+](Cc2cccc(Br)c2)CC1)c1ccccc1 ZINC000033795170 558771539 /nfs/dbraw/zinc/77/15/39/558771539.db2.gz GLZHNNMBFDIEPO-INIZCTEOSA-N 1 0 401.348 4.539 10 0 HJAERO CC1=C([C@H](C)[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O)CC[C@@H]2C1=C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C ZINC000035643848 558794843 /nfs/dbraw/zinc/79/48/43/558794843.db2.gz MNUNKCHZNVYRDJ-GUGNXABRSA-N 1 0 411.630 4.762 10 0 in-vitro HJAERO CC(=O)N(CC(C)C)C[C@H]1C[N@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1 ZINC000245329272 568473407 /nfs/dbraw/zinc/47/34/07/568473407.db2.gz SEFPWBWFCUJBGM-GGAORHGYSA-N 1 0 400.513 4.685 10 0 HJAERO CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2C[NH2+]C2CCCCCC2)CC1 ZINC000014987315 568709578 /nfs/dbraw/zinc/70/95/78/568709578.db2.gz DZXBQGQPTIWAQH-UHFFFAOYSA-N 1 0 424.589 4.634 10 0 HJAERO CCC[N@H+](CC)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058622 569258576 /nfs/dbraw/zinc/25/85/76/569258576.db2.gz OZOZRDLGMDPGPZ-AREMUKBSSA-N 1 0 402.582 4.661 10 0 HJAERO C[N@@H+]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21 ZINC000002015244 536357006 /nfs/dbraw/zinc/35/70/06/536357006.db2.gz FLGCRGJDQJIJAW-INIZCTEOSA-N 1 0 402.585 4.567 10 0 endogenous,world HJAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000022936779 558527074 /nfs/dbraw/zinc/52/70/74/558527074.db2.gz VAVVYECTKJISMJ-OAQYLSRUSA-N 1 0 417.391 4.910 10 0 HJAERO CCc1ccc(C[NH+]2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000015067091 558709896 /nfs/dbraw/zinc/70/98/96/558709896.db2.gz READZFPXFYZWRD-UHFFFAOYSA-N 1 0 406.570 4.919 10 0 HJAERO CCOc1cc(C[NH2+]C)cc(Br)c1OCc1c(F)cccc1Cl ZINC000019777618 560875948 /nfs/dbraw/zinc/87/59/48/560875948.db2.gz DUVISHVMILXUSU-UHFFFAOYSA-N 1 0 402.691 4.939 10 0 HJAERO c1ccc(-c2nc3c(c(N4CC[NH+](Cc5cccc6cnccc65)CC4)n2)CCC3)cc1 ZINC000012387380 132359395 /nfs/dbraw/zinc/35/93/95/132359395.db2.gz CAEZMSMQSHEVHD-UHFFFAOYSA-N 1 0 421.548 4.503 10 0 HJAERO FC(F)(F)c1ccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)cc1 ZINC000073684904 527681222 /nfs/dbraw/zinc/68/12/22/527681222.db2.gz ZJVDIBPPCFFFFY-HNNXBMFYSA-N 1 0 413.447 4.636 10 0 HJAERO CN(C)c1ccc([C@@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@H]23)OCO4)cc1 ZINC000005248124 557641627 /nfs/dbraw/zinc/64/16/27/557641627.db2.gz USKJNHPBPLFYBJ-LPPUWEFUSA-N 1 0 420.553 4.988 10 0 HJAERO Cc1c(C(=O)Nc2ccccc2C)cc(-c2ccccc2)n1CCC[NH+]1CCOCC1 ZINC000020224142 558349400 /nfs/dbraw/zinc/34/94/00/558349400.db2.gz LCIKYZYVRSCBAZ-UHFFFAOYSA-N 1 0 417.553 4.747 10 0 HJAERO CCCOc1ccc(Br)cc1C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000020929239 568460742 /nfs/dbraw/zinc/46/07/42/568460742.db2.gz LDZWDOTXIBSTQR-UHFFFAOYSA-N 1 0 408.336 4.587 10 0 HJAERO CC(C)C[N@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058830 569258572 /nfs/dbraw/zinc/25/85/72/569258572.db2.gz YUSDPQAIEGQWBG-AREMUKBSSA-N 1 0 402.582 4.517 10 0 HJAERO Cc1nc(N2CCC([NH2+][C@@H](C)Cc3ccsc3)CC2)nc2cc3c(cc12)CCC3 ZINC000011910955 132352121 /nfs/dbraw/zinc/35/21/21/132352121.db2.gz FEGJJEKREWVVJK-INIZCTEOSA-N 1 0 406.599 4.678 10 0 HJAERO O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@H+](Cc2cccn2-c2ccccn2)C1 ZINC000012199385 558350813 /nfs/dbraw/zinc/35/08/13/558350813.db2.gz QVUVLAQDTAVPNA-GOSISDBHSA-N 1 0 413.443 4.986 10 0 HJAERO CCOc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874691 558418627 /nfs/dbraw/zinc/41/86/27/558418627.db2.gz OBQPEBGXUMCSEJ-UHFFFAOYSA-N 1 0 422.363 4.596 10 0 HJAERO Brc1ccc(-c2ccc(C[NH2+]C[C@H]3CCCO3)o2)c(Br)c1 ZINC000013730660 558586523 /nfs/dbraw/zinc/58/65/23/558586523.db2.gz VCLJHGQIOJXHPJ-GFCCVEGCSA-N 1 0 415.125 4.740 10 0 HJAERO COC[C@@H]1CCC[N@@H+](C2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)C1 ZINC000014881961 558676503 /nfs/dbraw/zinc/67/65/03/558676503.db2.gz BXWUFMNJBLJPTO-OAQYLSRUSA-N 1 0 413.606 4.533 10 0 HJAERO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2s1 ZINC000004886367 559197020 /nfs/dbraw/zinc/19/70/20/559197020.db2.gz VLHNRNNLYFULNE-GOSISDBHSA-N 1 0 411.571 4.843 10 0 HJAERO Cc1nc(C)c(C[NH+]2CCC(C(=O)Nc3cccc(-c4ccco4)c3)CC2)nc1C ZINC000012075385 560888637 /nfs/dbraw/zinc/88/86/37/560888637.db2.gz UMRIFDBMJPTVAD-UHFFFAOYSA-N 1 0 404.514 4.513 10 0 HJAERO Cc1ccc(-n2ncc(C(=O)Nc3cccc(F)c3)c2C2CC[NH2+]CC2)cc1Cl ZINC000006737442 569105065 /nfs/dbraw/zinc/10/50/65/569105065.db2.gz KSZHAWWUUVQXMT-UHFFFAOYSA-N 1 0 412.896 4.693 10 0 HJAERO COc1ccc([C@@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@@H]23)OCO4)cc1 ZINC000017142023 569357175 /nfs/dbraw/zinc/35/71/75/569357175.db2.gz OAUAZSARWXLTBO-BUUDZMLXSA-N 1 0 407.510 4.931 10 0 HJAERO CC(C)Oc1ccc(Br)cc1C(=O)NC(=[NH2+])NC1CCCCCCC1 ZINC000048532940 569358323 /nfs/dbraw/zinc/35/83/23/569358323.db2.gz IAQFUCVGVOIEGF-UHFFFAOYSA-N 1 0 410.356 4.603 10 0 HJAERO NC(=O)C1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000538183 132228783 /nfs/dbraw/zinc/22/87/83/132228783.db2.gz OSJJYEUEJRVVOD-UHFFFAOYSA-N 1 0 401.963 4.530 10 0 in-man HJAERO C[N@@H+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)(=O)=O)cc21 ZINC000000608085 536353625 /nfs/dbraw/zinc/35/36/25/536353625.db2.gz FLGCRGJDQJIJAW-MRXNPFEDSA-N 1 0 402.585 4.567 10 0 endogenous,world HJAERO CCCOc1c(Br)cc(C[NH2+]Cc2cccnc2)cc1Br ZINC000020926741 558423750 /nfs/dbraw/zinc/42/37/50/558423750.db2.gz SOUUNIZPRSPVFX-UHFFFAOYSA-N 1 0 414.141 4.685 10 0 HJAERO CCOc1cccc(CNC[C@H]2CCC[N@@H+]2CC)c1OCc1ccccc1Cl ZINC000022936971 558527116 /nfs/dbraw/zinc/52/71/16/558527116.db2.gz IWCISWCBDZEMNS-HXUWFJFHSA-N 1 0 402.966 4.892 10 0 HJAERO OC[C@]1(CCCc2ccccc2)CCC[N@H+](Cc2c[nH]nc2-c2cccc(F)c2)C1 ZINC000012317388 568467285 /nfs/dbraw/zinc/46/72/85/568467285.db2.gz OXJADLTXBIJXMV-RUZDIDTESA-N 1 0 407.533 4.813 10 0 HJAERO CC(=O)N(CC(C)C)C[C@@H]1C[N@H+](Cc2ccccc2F)C[C@H]1c1cccc(F)c1 ZINC000245329273 568473453 /nfs/dbraw/zinc/47/34/53/568473453.db2.gz SEFPWBWFCUJBGM-GMAHTHKFSA-N 1 0 400.513 4.685 10 0 HJAERO CN(C)c1ccc([C@@H]2c3cc4c(cc3O[C@]3([NH+]5CCCC5)CCCC[C@@H]23)OCO4)cc1 ZINC000017142025 569357196 /nfs/dbraw/zinc/35/71/96/569357196.db2.gz USKJNHPBPLFYBJ-RMUDUWAUSA-N 1 0 420.553 4.988 10 0 HJAERO CC(C)=CCC[C@H](C)[N@H+](C)Cc1nc(-c2ccccc2NS(C)(=O)=O)oc1C ZINC000055035781 569376271 /nfs/dbraw/zinc/37/62/71/569376271.db2.gz UAGQREPIMHALLG-INIZCTEOSA-N 1 0 405.564 4.588 10 0 HJAERO O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]Cc3cccs3)CC2)cc1 ZINC000012151798 132355232 /nfs/dbraw/zinc/35/52/32/132355232.db2.gz YJMLPTXJMHTYTN-UHFFFAOYSA-N 1 0 423.557 4.576 10 0 HJAERO Fc1ccc(COc2ccc(Br)cc2C[NH2+]CCCn2ccnc2)cc1 ZINC000010314028 557859449 /nfs/dbraw/zinc/85/94/49/557859449.db2.gz IWNSVGZLBWMBGS-UHFFFAOYSA-N 1 0 418.310 4.544 10 0 HJAERO COc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000010314042 557859467 /nfs/dbraw/zinc/85/94/67/557859467.db2.gz AJEYHZMXPSJGND-UHFFFAOYSA-N 1 0 420.340 4.957 10 0 HJAERO Fc1ccccc1COc1ccc(Br)cc1C[NH2+]CCCn1ccnc1 ZINC000010314031 557859520 /nfs/dbraw/zinc/85/95/20/557859520.db2.gz QBMCUYPLCUQUAH-UHFFFAOYSA-N 1 0 418.310 4.544 10 0 HJAERO C/C(=C\c1ccccc1)C[NH+]1CCC(n2nccc2NC(=O)Cc2ccccc2)CC1 ZINC000012385153 558394301 /nfs/dbraw/zinc/39/43/01/558394301.db2.gz XSZJFCDATHJGBC-DYTRJAOYSA-N 1 0 414.553 4.805 10 0 HJAERO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(C)cc1 ZINC000020874339 558418516 /nfs/dbraw/zinc/41/85/16/558418516.db2.gz GPJLJGSRZFUYBF-UHFFFAOYSA-N 1 0 405.494 4.991 10 0 HJAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCCOC(C)C ZINC000020929932 558424124 /nfs/dbraw/zinc/42/41/24/558424124.db2.gz QQLZVABJVMCBNJ-UHFFFAOYSA-N 1 0 423.189 4.905 10 0 HJAERO CCN1CCC[C@H]1C[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000022935873 558526683 /nfs/dbraw/zinc/52/66/83/558526683.db2.gz DBQBGAYWVZTAQO-KRWDZBQOSA-N 1 0 406.929 4.641 10 0 HJAERO CC[N@@H+]1CCC[C@H]1CNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000022936832 558526989 /nfs/dbraw/zinc/52/69/89/558526989.db2.gz GOSIMRQEFIMMAU-IBGZPJMESA-N 1 0 406.929 4.641 10 0 HJAERO CC1CCN(c2nc3ccc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cc3s2)CC1 ZINC000006806291 569043786 /nfs/dbraw/zinc/04/37/86/569043786.db2.gz YTOUPAWDNRXCSH-GOSISDBHSA-N 1 0 414.619 4.527 10 0 HJAERO Cc1c2c(ccc1[C@@H](C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O)[C@H]1CC=C3C[C@H](O)CC[C@@]3(C)[C@@H]1C2 ZINC000669679214 569070446 /nfs/dbraw/zinc/07/04/46/569070446.db2.gz MALFODICFSIXPO-HNXOWYHGSA-N 1 0 409.614 4.595 10 0 HJAERO CCC[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H](C)O ZINC000036302199 569128667 /nfs/dbraw/zinc/12/86/67/569128667.db2.gz GLLZSGALJWQRSD-SFHVURJKSA-N 1 0 409.530 4.574 10 0 HJAERO