smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OC(C)C)ccc2[nH+]1 ZINC000002010356 562924557 /nfs/dbraw/zinc/92/45/57/562924557.db2.gz WKPMEBRCZJUODK-UHFFFAOYSA-N 1 2 465.557 6.011 1 0 JKAFLO c1ncc(-c2ccc(NCc3c[nH+]cn3Cc3ccc(-c4ccccc4)cc3)cc2-c2ccccc2)s1 ZINC000003819849 562929225 /nfs/dbraw/zinc/92/92/25/562929225.db2.gz BTMMLHAFPJPLRA-UHFFFAOYSA-N 1 2 498.655 8.001 1 0 JKAFLO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1cccc[nH+]1)CC2 ZINC000003955702 562930808 /nfs/dbraw/zinc/93/08/08/562930808.db2.gz RVMGRQHLAGWAHX-UHFFFAOYSA-N 1 2 471.445 5.642 1 0 JKAFLO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCC[N@@H+](c3ccccc3)C2)CC1 ZINC000003955829 562930835 /nfs/dbraw/zinc/93/08/35/562930835.db2.gz RDQBJCFZLBVCAH-UHFFFAOYSA-N 1 2 470.457 6.247 1 0 JKAFLO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCC[N@H+](c3ccccc3)C2)CC1 ZINC000003955829 562930836 /nfs/dbraw/zinc/93/08/36/562930836.db2.gz RDQBJCFZLBVCAH-UHFFFAOYSA-N 1 2 470.457 6.247 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@H+](Cc1ccccc1)C2)c1ccccc1 ZINC000013442723 562963727 /nfs/dbraw/zinc/96/37/27/562963727.db2.gz DGAQFGOEXVKCST-UHFFFAOYSA-N 1 2 487.024 6.443 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@@H+](Cc1ccccc1)C2)c1ccccc1 ZINC000013442723 562963728 /nfs/dbraw/zinc/96/37/28/562963728.db2.gz DGAQFGOEXVKCST-UHFFFAOYSA-N 1 2 487.024 6.443 1 0 JKAFLO CC(C)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@@H+](Cc1ccccc1)C2 ZINC000013442720 562963769 /nfs/dbraw/zinc/96/37/69/562963769.db2.gz SHFLZIOXIJXUDJ-UHFFFAOYSA-N 1 2 453.007 5.785 1 0 JKAFLO CC(C)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@H+](Cc1ccccc1)C2 ZINC000013442720 562963770 /nfs/dbraw/zinc/96/37/70/562963770.db2.gz SHFLZIOXIJXUDJ-UHFFFAOYSA-N 1 2 453.007 5.785 1 0 JKAFLO O=C(/C=C/c1ccccc1Cl)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013473058 562966059 /nfs/dbraw/zinc/96/60/59/562966059.db2.gz PQQCDVZHCORTDJ-NTEUORMPSA-N 1 2 496.985 5.582 1 0 JKAFLO O=C(/C=C/c1ccc(Cl)cc1)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013473033 562966112 /nfs/dbraw/zinc/96/61/12/562966112.db2.gz ZBPXHTCVLBTEET-LZWSPWQCSA-N 1 2 496.985 5.582 1 0 JKAFLO COc1cc2c(cc1OC)C[N@H+](Cc1ccc(-c3cc(Br)cc(OC)c3OC)[nH]1)CC2 ZINC000013476304 562967107 /nfs/dbraw/zinc/96/71/07/562967107.db2.gz NSOZZCMSSAVDQC-UHFFFAOYSA-N 1 2 487.394 5.037 1 0 JKAFLO COc1cc2c(cc1OC)C[N@@H+](Cc1ccc(-c3cc(Br)cc(OC)c3OC)[nH]1)CC2 ZINC000013476304 562967108 /nfs/dbraw/zinc/96/71/08/562967108.db2.gz NSOZZCMSSAVDQC-UHFFFAOYSA-N 1 2 487.394 5.037 1 0 JKAFLO COc1ccccc1N1CC[NH+](Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1 ZINC000013491651 562969555 /nfs/dbraw/zinc/96/95/55/562969555.db2.gz YKZBAGIEZBPODW-UHFFFAOYSA-N 1 2 460.528 5.148 1 0 JKAFLO CCOc1ccccc1N1CC[NH+](Cc2cn(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)CC1 ZINC000013491652 562969571 /nfs/dbraw/zinc/96/95/71/562969571.db2.gz OUQCDNRPXRIJIM-UHFFFAOYSA-N 1 2 474.555 5.538 1 0 JKAFLO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O ZINC000013534342 562972415 /nfs/dbraw/zinc/97/24/15/562972415.db2.gz CVJYJKRPDVXLEY-UHFFFAOYSA-N 1 2 494.422 5.147 1 0 JKAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000013534401 562972460 /nfs/dbraw/zinc/97/24/60/562972460.db2.gz ZCTVOGWWMHRQLN-ONEGZZNKSA-N 1 2 492.450 5.673 1 0 JKAFLO CC(C)c1cc(NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)n(-c2ccccc2)n1 ZINC000013538863 562972934 /nfs/dbraw/zinc/97/29/34/562972934.db2.gz BLSGQTZPQMDWPC-UHFFFAOYSA-N 1 2 499.615 5.504 1 0 JKAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccnc2)cc1 ZINC000013608826 562979156 /nfs/dbraw/zinc/97/91/56/562979156.db2.gz PAPJLFSOPBIPIF-OWOJBTEDSA-N 1 2 481.427 5.164 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4Cl)cc3)c2cc1OC ZINC000013610145 562979215 /nfs/dbraw/zinc/97/92/15/562979215.db2.gz KQCBMFNKIZAQSF-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3)c2cc1OC ZINC000013610163 562979229 /nfs/dbraw/zinc/97/92/29/562979229.db2.gz DIKMXNTWZASZBL-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c2cc1OC ZINC000013610159 562979254 /nfs/dbraw/zinc/97/92/54/562979254.db2.gz FPZFOTHNFGTZRK-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO Cc1cc2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc2n1CC[NH+](C)C ZINC000013611702 562979505 /nfs/dbraw/zinc/97/95/05/562979505.db2.gz YDRGTUPATVNHPO-UHFFFAOYSA-N 1 2 462.040 5.489 1 0 JKAFLO Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)s3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000013686021 562984376 /nfs/dbraw/zinc/98/43/76/562984376.db2.gz ALMNUCWWJJTEKG-UHFFFAOYSA-N 1 2 451.983 5.352 1 0 JKAFLO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2c[nH+]c[nH]2)cc1-c1cccc2ccccc21 ZINC000013796758 562993217 /nfs/dbraw/zinc/99/32/17/562993217.db2.gz TUQRZGWNDBXSNP-SANMLTNESA-N 1 2 470.573 5.160 1 0 JKAFLO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21 ZINC000013796758 562993219 /nfs/dbraw/zinc/99/32/19/562993219.db2.gz TUQRZGWNDBXSNP-SANMLTNESA-N 1 2 470.573 5.160 1 0 JKAFLO O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813351 562995841 /nfs/dbraw/zinc/99/58/41/562995841.db2.gz MBJJHLJOSUDQLT-MHZLTWQESA-N 1 2 472.592 5.837 1 0 JKAFLO O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813351 562995843 /nfs/dbraw/zinc/99/58/43/562995843.db2.gz MBJJHLJOSUDQLT-MHZLTWQESA-N 1 2 472.592 5.837 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccc2ccccc2c1 ZINC000013813413 562995934 /nfs/dbraw/zinc/99/59/34/562995934.db2.gz LAYFGONHHCIWDG-RUZDIDTESA-N 1 2 489.417 5.305 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccc2ccccc2c1 ZINC000013813413 562995935 /nfs/dbraw/zinc/99/59/35/562995935.db2.gz LAYFGONHHCIWDG-RUZDIDTESA-N 1 2 489.417 5.305 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1N(C)C ZINC000013827559 562998592 /nfs/dbraw/zinc/99/85/92/562998592.db2.gz MRSWFEPPCGEHKT-UHFFFAOYSA-N 1 2 463.626 5.705 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827709 562998737 /nfs/dbraw/zinc/99/87/37/562998737.db2.gz USOAJLYZUGQNCJ-UHFFFAOYSA-N 1 2 482.650 5.343 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1S(C)(=O)=O ZINC000013827653 562998760 /nfs/dbraw/zinc/99/87/60/562998760.db2.gz GBCIONOYAJVPHI-UHFFFAOYSA-N 1 2 498.649 5.043 1 0 JKAFLO CCCCc1[nH+]c2cccc(CC(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828097 562998892 /nfs/dbraw/zinc/99/88/92/562998892.db2.gz UBJNXXQPJTWYNV-UHFFFAOYSA-N 1 2 494.599 5.380 1 0 JKAFLO CCCCc1[nH+]c2cccc(COC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013828087 562998941 /nfs/dbraw/zinc/99/89/41/562998941.db2.gz OOTKPZWOHUCOTI-UHFFFAOYSA-N 1 2 452.562 5.421 1 0 JKAFLO O=C(Nc1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)cc1)c1ccccn1 ZINC000013919766 563004765 /nfs/dbraw/zinc/00/47/65/563004765.db2.gz NITSTTAMDWAHOS-MHZLTWQESA-N 1 2 488.595 5.685 1 0 JKAFLO O=C(Nc1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)cc1)c1ccccn1 ZINC000013919766 563004766 /nfs/dbraw/zinc/00/47/66/563004766.db2.gz NITSTTAMDWAHOS-MHZLTWQESA-N 1 2 488.595 5.685 1 0 JKAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C ZINC000014955692 563007492 /nfs/dbraw/zinc/00/74/92/563007492.db2.gz YROGJKAARBJJGF-LJAQVGFWSA-N 1 2 494.982 5.154 1 0 JKAFLO CCc1ccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3cccc(OC)c3o2)cc1 ZINC000020730482 563016327 /nfs/dbraw/zinc/01/63/27/563016327.db2.gz IZKPTYUIGUTLGA-FQEVSTJZSA-N 1 2 465.594 5.321 3 0 JKAFLO Fc1ccc([C@H](OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022925609 563017706 /nfs/dbraw/zinc/01/77/06/563017706.db2.gz LKHJTNMKBCYRBQ-BBELGVGPSA-N 1 2 465.012 5.916 1 0 JKAFLO O[C@@H](COc1cccc2ncccc21)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934408 563018806 /nfs/dbraw/zinc/01/88/06/563018806.db2.gz WGNDBFMIYKCGFI-VAVYLYDRSA-N 1 2 488.031 5.035 1 0 JKAFLO Fc1ccc(C(OCCN2CC[NH+](Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1 ZINC000022938652 563019213 /nfs/dbraw/zinc/01/92/13/563019213.db2.gz XBTOAXDXEWFSSU-UHFFFAOYSA-N 1 2 473.567 5.437 1 0 JKAFLO Oc1cccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022939401 563019373 /nfs/dbraw/zinc/01/93/73/563019373.db2.gz QKTJWQWKIRTLHI-DUXPYHPUSA-N 1 2 464.556 5.107 1 0 JKAFLO Clc1ccc([C@H](c2ccccc2)[NH+]2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 ZINC000026656498 563032431 /nfs/dbraw/zinc/03/24/31/563032431.db2.gz WZFSSTXCBYHVJH-PMERELPUSA-N 1 2 471.044 6.417 1 0 JKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N(Cc3ccccc3)Cc3ccccc3)c2)n1C ZINC000026960814 563038113 /nfs/dbraw/zinc/03/81/13/563038113.db2.gz GGHDMJONAMZZLB-UHFFFAOYSA-N 1 2 494.639 7.217 1 0 JKAFLO O[C@H](C[N@H+](Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000027309954 563042538 /nfs/dbraw/zinc/04/25/38/563042538.db2.gz UUHFQOLFJDRABV-JOCHJYFZSA-N 1 2 485.424 6.303 1 0 JKAFLO O[C@H](C[N@@H+](Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000027309954 563042539 /nfs/dbraw/zinc/04/25/39/563042539.db2.gz UUHFQOLFJDRABV-JOCHJYFZSA-N 1 2 485.424 6.303 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C=C(c2ccccc2)c2ccccc2)C1C(=O)OCC ZINC000027523913 563045267 /nfs/dbraw/zinc/04/52/67/563045267.db2.gz ITJGAWPNXLMVFX-COHOHZFKSA-N 1 2 493.603 6.990 1 0 JKAFLO C=C1[NH+]=C(c2ccc(Cl)cc2)C(C(=O)OCC)[C@@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027525523 563045492 /nfs/dbraw/zinc/04/54/92/563045492.db2.gz BRGLBHOTVMLKET-RLQBCMQOSA-N 1 2 451.950 6.224 1 0 JKAFLO O=C([O-])[C@@H](CCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000027726261 563050455 /nfs/dbraw/zinc/05/04/55/563050455.db2.gz LVAFYBNSVMKLCL-HXUWFJFHSA-N 1 2 455.345 5.847 1 0 JKAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027736667 563050903 /nfs/dbraw/zinc/05/09/03/563050903.db2.gz URDDAQSFZCWZKX-STIUTOJCSA-N 1 2 483.874 5.047 1 0 JKAFLO CCCC(CCC)N1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3nc(C)[nH+]c1c32 ZINC000028119042 563056724 /nfs/dbraw/zinc/05/67/24/563056724.db2.gz CCSJMVKIJVWCFF-OAHLLOKOSA-N 1 2 486.504 7.237 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(N[C@H](NC#N)Nc4ccc(F)cc4)cc3)c2cc1OC ZINC000028122544 563056821 /nfs/dbraw/zinc/05/68/21/563056821.db2.gz NCUVIXBQXJETKF-RUZDIDTESA-N 1 2 459.481 5.062 1 0 JKAFLO COc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028235387 563058448 /nfs/dbraw/zinc/05/84/48/563058448.db2.gz YVBBLNMCCZXICN-NDEPHWFRSA-N 1 2 488.418 7.353 1 0 JKAFLO COc1ccc([C@@H]([C@@H](Cc2ccc(Cl)cc2Cl)c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000028241935 563058682 /nfs/dbraw/zinc/05/86/82/563058682.db2.gz YBNHRMLIPQTUEJ-AHWVRZQESA-N 1 2 467.396 6.823 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(O)CC3)c2)cc1C(F)(F)F ZINC000028336730 563060025 /nfs/dbraw/zinc/06/00/25/563060025.db2.gz NCFNEGXOEYXVOP-UHFFFAOYSA-N 1 2 460.521 5.888 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc(NCCCn3cc[nH+]c3)ncn2)cc1C(F)(F)F ZINC000028357018 563061379 /nfs/dbraw/zinc/06/13/79/563061379.db2.gz GKARTWDJGSTNQC-UHFFFAOYSA-N 1 2 497.590 7.136 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(O)CC3)c2)cc1C(F)(F)F ZINC000028357159 563061531 /nfs/dbraw/zinc/06/15/31/563061531.db2.gz KQGLUKKEGLGGPO-UHFFFAOYSA-N 1 2 472.576 7.003 1 0 JKAFLO CCCn1cc(-c2ccc(Cl)cc2Cl)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028467267 563065009 /nfs/dbraw/zinc/06/50/09/563065009.db2.gz DSDNTRYDVLPPQS-HSZRJFAPSA-N 1 2 479.238 8.013 1 0 JKAFLO Cn1cc(-c2ccc(Cl)cc2Cl)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028472010 563065532 /nfs/dbraw/zinc/06/55/32/563065532.db2.gz WSUYIJLFIMCFOX-NRFANRHFSA-N 1 2 451.184 7.140 1 0 JKAFLO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCCC3)c1 ZINC000028522864 563066618 /nfs/dbraw/zinc/06/66/18/563066618.db2.gz ZBIPNXHCIBNIDS-AMGIVPHBSA-N 1 2 486.660 5.528 1 0 JKAFLO CCCC[C@@H]1Sc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530630 563068802 /nfs/dbraw/zinc/06/88/02/563068802.db2.gz HVWQIRXLMKSGDE-GMAHTHKFSA-N 1 2 484.021 5.762 1 0 JKAFLO CCOc1ccc(C(=O)Nc2ccc(-c3[nH]c4c([nH+]3)c(C)ccc4C)cc2)cc1Br ZINC000028563542 563068987 /nfs/dbraw/zinc/06/89/87/563068987.db2.gz SFQPSSZYBFKTSV-UHFFFAOYSA-N 1 2 464.363 6.260 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC ZINC000028572168 563071272 /nfs/dbraw/zinc/07/12/72/563071272.db2.gz LQEFORQTPQKHOT-UHFFFAOYSA-N 1 2 457.486 5.315 1 0 JKAFLO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2C(=O)CCc2ccccc2)CC1 ZINC000028604363 563071509 /nfs/dbraw/zinc/07/15/09/563071509.db2.gz VAKXBTPVRFKFJG-RUZDIDTESA-N 1 2 493.047 5.026 1 0 JKAFLO Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5ccc(C)cc5)c3)C4)ccn2)cc1 ZINC000028707564 563075648 /nfs/dbraw/zinc/07/56/48/563075648.db2.gz DBYWSWLBTWJRIT-RNPORBBMSA-N 1 2 474.652 6.276 1 0 JKAFLO Cc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5ccc(C)cc5)c3)C4)ccn2)cc1 ZINC000028707564 563075650 /nfs/dbraw/zinc/07/56/50/563075650.db2.gz DBYWSWLBTWJRIT-RNPORBBMSA-N 1 2 474.652 6.276 1 0 JKAFLO CCCN[C@@H](c1c(Cl)cc(O)cc1Cl)[C@@H]([NH2+]CCC)c1c(Cl)cc(O)cc1Cl ZINC000028768978 563078943 /nfs/dbraw/zinc/07/89/43/563078943.db2.gz NFAUBICPOYADJV-PMACEKPBSA-N 1 2 466.236 6.493 1 0 JKAFLO O=C(c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccccn2)CC1 ZINC000028768365 563079013 /nfs/dbraw/zinc/07/90/13/563079013.db2.gz YZNWCPNFYRJMEN-UHFFFAOYSA-N 1 2 477.490 5.355 1 0 JKAFLO O=C(c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccccc2)CC1 ZINC000028768883 563079017 /nfs/dbraw/zinc/07/90/17/563079017.db2.gz SCDPRIPMLZVTAK-UHFFFAOYSA-N 1 2 476.502 5.960 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@H]2c3[nH]c[nH+]c3CCN2c2ccc3ccccc3c2)cc1 ZINC000028820405 563080654 /nfs/dbraw/zinc/08/06/54/563080654.db2.gz YIFIZSHGDUMVJX-LJAQVGFWSA-N 1 2 458.565 5.645 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2cccc(Cl)c2)cc1 ZINC000028820392 563080686 /nfs/dbraw/zinc/08/06/86/563080686.db2.gz UVVQIXMRMAMSGI-AREMUKBSSA-N 1 2 456.977 5.141 1 0 JKAFLO Cc1[nH+]c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Nc1ccccc1 ZINC000028821682 563080701 /nfs/dbraw/zinc/08/07/01/563080701.db2.gz LMYSABYGJNIOLU-UHFFFAOYSA-N 1 2 452.602 6.908 1 0 JKAFLO O=C(OCc1ccccc1)N1CCC(c2[nH+]ccn2Cc2ccccc2)(c2ccccc2)CC1 ZINC000028822965 563081485 /nfs/dbraw/zinc/08/14/85/563081485.db2.gz BCRXLZJWBFEGPG-UHFFFAOYSA-N 1 2 451.570 5.650 1 0 JKAFLO Cc1cc(C)c(C(=O)N2CCC(c3[nH+]ccn3Cc3ccccc3)(c3ccccc3)CC2)c(C)c1 ZINC000028822925 563081488 /nfs/dbraw/zinc/08/14/88/563081488.db2.gz KDRSVMMLANQJKX-UHFFFAOYSA-N 1 2 463.625 6.079 1 0 JKAFLO Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(C[NH+]3CCOCC3)nc2)c2ccccc12 ZINC000028899816 563085985 /nfs/dbraw/zinc/08/59/85/563085985.db2.gz HTEMUDPCVAMLEB-UHFFFAOYSA-N 1 2 498.631 5.409 1 0 JKAFLO Cc1[nH]c(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH+]c1-c1ccc(C(F)(F)F)cc1 ZINC000028953851 563088131 /nfs/dbraw/zinc/08/81/31/563088131.db2.gz IUPFDVMGTMCZRO-UHFFFAOYSA-N 1 2 455.406 5.144 1 0 JKAFLO Fc1ccc(CSc2nc3cc(N4CC[NH+](Cc5ccccc5)CC4)c(F)cc3[nH]2)cc1 ZINC000029048690 563092691 /nfs/dbraw/zinc/09/26/91/563092691.db2.gz IIXOKRLJQOTZKF-UHFFFAOYSA-N 1 2 450.558 5.456 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@H]1CCCc2[nH+]c(-c3cccc4ccccc43)cc(OC)c21 ZINC000029053425 563093262 /nfs/dbraw/zinc/09/32/62/563093262.db2.gz OZUHXJWRMSTYIM-PMERELPUSA-N 1 2 458.605 7.968 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@@H+]1CCc2cccc(C(=O)OC)c2C1 ZINC000029054037 563093403 /nfs/dbraw/zinc/09/34/03/563093403.db2.gz AFRYVACYSKMULR-MHZLTWQESA-N 1 2 484.640 6.104 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@H+]1CCc2cccc(C(=O)OC)c2C1 ZINC000029054037 563093405 /nfs/dbraw/zinc/09/34/05/563093405.db2.gz AFRYVACYSKMULR-MHZLTWQESA-N 1 2 484.640 6.104 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@@H+]1CCc2c(cccc2C(F)(F)F)C1 ZINC000029054546 563093440 /nfs/dbraw/zinc/09/34/40/563093440.db2.gz UDTAEZDALNOXEQ-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@H+]1CCc2c(cccc2C(F)(F)F)C1 ZINC000029054546 563093442 /nfs/dbraw/zinc/09/34/42/563093442.db2.gz UDTAEZDALNOXEQ-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC ZINC000029123991 563094350 /nfs/dbraw/zinc/09/43/50/563094350.db2.gz DNLCCAYVZKRIEN-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccccc4F)c3)c2cc1OC ZINC000029134312 563097747 /nfs/dbraw/zinc/09/77/47/563097747.db2.gz JPSMNCZZPFLYHU-UHFFFAOYSA-N 1 2 468.484 6.589 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(F)cc4)c3)c2cc1OC ZINC000029134223 563097754 /nfs/dbraw/zinc/09/77/54/563097754.db2.gz ZNCWTNYRBDMTLK-UHFFFAOYSA-N 1 2 468.484 6.589 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cccc(F)c4)c3)c2cc1OC ZINC000029134310 563097778 /nfs/dbraw/zinc/09/77/78/563097778.db2.gz SUHHULWGFDPFCX-UHFFFAOYSA-N 1 2 468.484 6.589 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC ZINC000029134423 563097858 /nfs/dbraw/zinc/09/78/58/563097858.db2.gz ZDNWBLXKFNBSDR-UHFFFAOYSA-N 1 2 491.931 6.129 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(C)c3)c2cc1OC ZINC000029134477 563097921 /nfs/dbraw/zinc/09/79/21/563097921.db2.gz OQKMFDJSKWESCR-UHFFFAOYSA-N 1 2 471.513 5.784 1 0 JKAFLO O=C(Nc1c2c([nH+]c3ccccc31)N(Cc1ccccc1)CC2)c1ccc(F)c(C(F)(F)F)c1 ZINC000029213147 563098584 /nfs/dbraw/zinc/09/85/84/563098584.db2.gz KLWMTJKJYGWFHG-UHFFFAOYSA-N 1 2 465.450 6.208 1 0 JKAFLO COc1ccc([C@H]2CC[C@@H](OCc3ccc(Cn4c(C)[nH+]c5ccccc54)cc3)O2)cc1OC ZINC000029313104 563099912 /nfs/dbraw/zinc/09/99/12/563099912.db2.gz MVRRGYZBJXBPFE-NAKRPHOHSA-N 1 2 458.558 5.805 1 0 JKAFLO Cc1cc(-c2cc(-c3ccccc3)cc(N(CCc3ccccc3)Cc3ccccc3)[nH+]2)ccc1O ZINC000029565601 563107378 /nfs/dbraw/zinc/10/73/78/563107378.db2.gz NNSHOBXASKSVQK-UHFFFAOYSA-N 1 2 470.616 7.679 1 0 JKAFLO Clc1ccc([C@@H](CCCOc2ccc(Br)cc2)Cn2cc[nH+]c2)c(Cl)c1 ZINC000033493848 563110610 /nfs/dbraw/zinc/11/06/10/563110610.db2.gz MMOITJLYHZUBJE-HNNXBMFYSA-N 1 2 454.195 6.595 1 0 JKAFLO CCCCCc1cc(OC(=O)CCC[NH+]2CCOCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 ZINC000033986651 563111523 /nfs/dbraw/zinc/11/15/23/563111523.db2.gz HAQNKTBQOIAWDB-DNQXCXABSA-N 1 2 469.666 6.048 1 0 JKAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3c(C)cccc3C)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000034663005 563114618 /nfs/dbraw/zinc/11/46/18/563114618.db2.gz JJELPWYEJRXCFM-KDURUIRLSA-N 1 2 485.675 5.028 1 0 JKAFLO CCCCc1[nH]c(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c[nH+]1 ZINC000035064325 563118584 /nfs/dbraw/zinc/11/85/84/563118584.db2.gz GEHKGKWUUHCQHS-GDLZYMKVSA-N 1 2 451.570 5.826 1 0 JKAFLO CCCCc1[nH]cc(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)[nH+]1 ZINC000035064325 563118586 /nfs/dbraw/zinc/11/85/86/563118586.db2.gz GEHKGKWUUHCQHS-GDLZYMKVSA-N 1 2 451.570 5.826 1 0 JKAFLO CC(C)(C)c1ccc(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2CCc2c[nH+]c[nH]2)cc1 ZINC000035064361 563118664 /nfs/dbraw/zinc/11/86/64/563118664.db2.gz BUZRFRDGCQIKFD-PMERELPUSA-N 1 2 465.597 5.824 1 0 JKAFLO CC(C)(C)c1ccc(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2CCc2c[nH]c[nH+]2)cc1 ZINC000035064361 563118666 /nfs/dbraw/zinc/11/86/66/563118666.db2.gz BUZRFRDGCQIKFD-PMERELPUSA-N 1 2 465.597 5.824 1 0 JKAFLO O=C(CN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1)N(c1ccccc1)c1ccccc1 ZINC000035922750 563121266 /nfs/dbraw/zinc/12/12/66/563121266.db2.gz NTCNYPJNYIBPSC-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO FC1(F)Oc2cccc(C[NH+]3CCN(C4=Nc5cc(Cl)ccc5Nc5ccccc54)CC3)c2O1 ZINC000036089410 563122007 /nfs/dbraw/zinc/12/20/07/563122007.db2.gz KWRGIOCXQHUGEL-UHFFFAOYSA-N 1 2 482.918 5.615 1 0 JKAFLO COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(N(C)C)[nH+]c4)ccc3n2C)c1 ZINC000036388833 563129664 /nfs/dbraw/zinc/12/96/64/563129664.db2.gz PPQMXRCXSQDNTH-UHFFFAOYSA-N 1 2 469.610 6.719 3 0 JKAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(Cn3cc[nH+]c3)ccc2c1 ZINC000038149736 563132153 /nfs/dbraw/zinc/13/21/53/563132153.db2.gz WYERIRXJYQMECS-UHFFFAOYSA-N 1 2 469.957 5.561 1 0 JKAFLO CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1 ZINC000038240625 563133481 /nfs/dbraw/zinc/13/34/81/563133481.db2.gz KBSMUYBKHTUHPA-UHFFFAOYSA-N 1 2 460.021 7.460 1 0 JKAFLO CCC(=O)O[C@H](c1ccccc1)[C@H](c1ccccc1)N1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000039239013 563136444 /nfs/dbraw/zinc/13/64/44/563136444.db2.gz NGBKHOCUOBOWPM-URLMMPGGSA-N 1 2 458.602 5.249 1 0 JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1 ZINC000040408021 563140365 /nfs/dbraw/zinc/14/03/65/563140365.db2.gz TYSVOWQYRQTDSV-RBBKRZOGSA-N 1 2 493.854 5.836 1 0 JKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC(Cc3ccccc3)Cc3ccccc3)c2)[nH]1 ZINC000040410544 563140586 /nfs/dbraw/zinc/14/05/86/563140586.db2.gz ZNEWZPXFQLRDNT-UHFFFAOYSA-N 1 2 494.639 7.266 1 0 JKAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(N3CCCCC3)[nH+]c2c1 ZINC000040764221 563148222 /nfs/dbraw/zinc/14/82/22/563148222.db2.gz ACMBTHUEHVRJAL-UHFFFAOYSA-N 1 2 461.978 5.634 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(Nc5ccc(C(F)(F)F)cc5)nn(C)c4c3)c2cc1OC ZINC000040864500 563150758 /nfs/dbraw/zinc/15/07/58/563150758.db2.gz UXFAPZKWKVGBBM-UHFFFAOYSA-N 1 2 494.473 6.693 1 0 JKAFLO COC(=O)c1sc(-n2c[nH+]c3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F ZINC000040900456 563154703 /nfs/dbraw/zinc/15/47/03/563154703.db2.gz QRODFHXJGMZHTM-UHFFFAOYSA-N 1 2 492.475 5.489 1 0 JKAFLO Clc1ccc2c(c1)nccc2Nc1ccc(Cl)c(C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000040917384 563155947 /nfs/dbraw/zinc/15/59/47/563155947.db2.gz CTAFLEZNKYCGGV-UHFFFAOYSA-N 1 2 464.400 6.002 1 0 JKAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(NC[C@H]2CCCC[C@@H]2O)c1 ZINC000040919128 563156581 /nfs/dbraw/zinc/15/65/81/563156581.db2.gz DSGCQNZZSGRDRJ-CTNGQTDRSA-N 1 2 470.614 5.083 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040934182 563157345 /nfs/dbraw/zinc/15/73/45/563157345.db2.gz UVFAVFCHWWKWNA-HNNXBMFYSA-N 1 2 454.521 7.053 1 0 JKAFLO CSc1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(Cl)ccc45)cc3)nc(N)n2)cc1 ZINC000040938154 563158383 /nfs/dbraw/zinc/15/83/83/563158383.db2.gz LMEQPSNNMMDPOC-UHFFFAOYSA-N 1 2 470.001 7.060 1 0 JKAFLO CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC[NH+]1CCOCC1 ZINC000040952072 563159819 /nfs/dbraw/zinc/15/98/19/563159819.db2.gz MYAXIGMVLGBAPJ-JOCHJYFZSA-N 1 2 498.636 5.498 1 0 JKAFLO Cc1[nH+]c2ccccc2n1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1 ZINC000040957065 563161067 /nfs/dbraw/zinc/16/10/67/563161067.db2.gz QZIWMMWYFFSVIM-UHFFFAOYSA-N 1 2 488.422 6.906 1 0 JKAFLO CCCC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040973491 563161526 /nfs/dbraw/zinc/16/15/26/563161526.db2.gz YNIBSVITNZOGML-UHFFFAOYSA-N 1 2 485.631 7.860 1 0 JKAFLO C[C@H](Nc1cc(N2CCCC2)nc[nH+]1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043022727 563165141 /nfs/dbraw/zinc/16/51/41/563165141.db2.gz LPMCTFOOPUJVJD-HTAPYJJXSA-N 1 2 485.857 6.320 1 0 JKAFLO C[C@H](Nc1cc(N2CCCC2)[nH+]cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043022727 563165143 /nfs/dbraw/zinc/16/51/43/563165143.db2.gz LPMCTFOOPUJVJD-HTAPYJJXSA-N 1 2 485.857 6.320 1 0 JKAFLO C[C@@H](O)c1c(C2CC2)[nH+]c2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn21 ZINC000043060566 563165726 /nfs/dbraw/zinc/16/57/26/563165726.db2.gz DQHIOOGYMMTCIA-OAHLLOKOSA-N 1 2 465.475 6.203 1 0 JKAFLO Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4ccno4)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000043070691 563166231 /nfs/dbraw/zinc/16/62/31/563166231.db2.gz HKPQEWZZLKHASE-UHFFFAOYSA-N 1 2 469.423 5.001 1 0 JKAFLO O=C(Nc1noc2ccccc21)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 ZINC000043202242 563168567 /nfs/dbraw/zinc/16/85/67/563168567.db2.gz SLGATHDQRPYHNX-UHFFFAOYSA-N 1 2 462.937 5.623 1 0 JKAFLO Fc1ccc2[nH]c(-c3cccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)c3)nc2c1 ZINC000045188225 563174647 /nfs/dbraw/zinc/17/46/47/563174647.db2.gz MOGJKFWUIIIRLH-UHFFFAOYSA-N 1 2 474.543 5.907 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)[C@H](C)CN5CC[NH+](C)CC5)cc4)s3)nc21 ZINC000045191437 563175953 /nfs/dbraw/zinc/17/59/53/563175953.db2.gz FIPNPIXGSYHJAY-LJQANCHMSA-N 1 2 473.646 5.089 1 0 JKAFLO Cc1ccc(CN2CCC[N@H+](Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)s1 ZINC000045192626 563176344 /nfs/dbraw/zinc/17/63/44/563176344.db2.gz WIUHUZDLSTZACW-UHFFFAOYSA-N 1 2 454.039 5.670 1 0 JKAFLO Cc1ccc(CN2CCC[N@@H+](Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)s1 ZINC000045192626 563176345 /nfs/dbraw/zinc/17/63/45/563176345.db2.gz WIUHUZDLSTZACW-UHFFFAOYSA-N 1 2 454.039 5.670 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)cc3)n([C@@H]3CCCC[C@@H]3C)c2c1 ZINC000045201658 563178335 /nfs/dbraw/zinc/17/83/35/563178335.db2.gz KGSRHUPBMAPIKV-SFYKDHMMSA-N 1 2 454.640 5.916 1 0 JKAFLO OCCN1CC[NH+](Cc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)s3)cc2)CC1 ZINC000045211330 563179645 /nfs/dbraw/zinc/17/96/45/563179645.db2.gz IODDDFLEQZKOQS-UHFFFAOYSA-N 1 2 486.563 5.087 1 0 JKAFLO OCC[NH+]1CCN(Cc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)s3)cc2)CC1 ZINC000045211330 563179647 /nfs/dbraw/zinc/17/96/47/563179647.db2.gz IODDDFLEQZKOQS-UHFFFAOYSA-N 1 2 486.563 5.087 1 0 JKAFLO CC(=O)Oc1c(Br)c(C)[nH+]c(C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000045230867 563181326 /nfs/dbraw/zinc/18/13/26/563181326.db2.gz QZFDHBGRFZLKLE-UHFFFAOYSA-N 1 2 496.279 6.744 1 0 JKAFLO O=C(NCCc1ccccc1)c1c[nH+]c(NCCC2=CCCCC2)nc1NCC1CCCCC1 ZINC000045299897 563185400 /nfs/dbraw/zinc/18/54/00/563185400.db2.gz UUFUXZYVTDYYGQ-UHFFFAOYSA-N 1 2 461.654 5.744 1 0 JKAFLO CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1[nH+]ccn1Cc1ccc(OC)cc1 ZINC000045301305 563185789 /nfs/dbraw/zinc/18/57/89/563185789.db2.gz VAQKGYFGFUDDDA-HXUWFJFHSA-N 1 2 468.044 5.111 1 0 JKAFLO CSc1cccc(Nc2[nH+]c3ccc(S(=O)(=O)NCC(C)C)cc3n2[C@@H](C)C(C)C)c1 ZINC000045302203 563186185 /nfs/dbraw/zinc/18/61/85/563186185.db2.gz ZEDAKOUFMXQCBL-KRWDZBQOSA-N 1 2 460.669 5.653 1 0 JKAFLO Cn1cc[nH+]c1CNC(=O)c1ccc(-c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)cc1 ZINC000045322904 563188686 /nfs/dbraw/zinc/18/86/86/563188686.db2.gz FSUAJBCWCHHNHP-UHFFFAOYSA-N 1 2 475.474 5.579 1 0 JKAFLO Cc1cccc2[nH]c(-c3cccc(-c4cccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)c4)c3)nc21 ZINC000045324501 563189092 /nfs/dbraw/zinc/18/90/92/563189092.db2.gz OTLVBAYJYPJRHX-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO Cc1cccc2nc(-c3cccc(-c4cccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)c4)c3)[nH]c21 ZINC000045324501 563189093 /nfs/dbraw/zinc/18/90/93/563189093.db2.gz OTLVBAYJYPJRHX-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO O=C(CCc1c[nH+]c[nH]1)Nc1cccc(-c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)c1 ZINC000045338105 563190717 /nfs/dbraw/zinc/19/07/17/563190717.db2.gz KEWIOZZGSINSIU-UHFFFAOYSA-N 1 2 475.474 6.210 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@H]1CCC[N@@H+](C)C1)=C(C)C2 ZINC000045351413 563191843 /nfs/dbraw/zinc/19/18/43/563191843.db2.gz RGKWHNGPDHWWMY-SFHVURJKSA-N 1 2 487.090 6.335 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@H]1CCC[N@H+](C)C1)=C(C)C2 ZINC000045351413 563191844 /nfs/dbraw/zinc/19/18/44/563191844.db2.gz RGKWHNGPDHWWMY-SFHVURJKSA-N 1 2 487.090 6.335 1 0 JKAFLO Cc1cc2[nH+]c(N3CCC(C)CC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045355065 563192203 /nfs/dbraw/zinc/19/22/03/563192203.db2.gz HJHFCIIAOCBIPZ-UHFFFAOYSA-N 1 2 489.704 7.073 1 0 JKAFLO C[C@@H](CC(=O)NC1CCCCC1)CC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045371484 563193751 /nfs/dbraw/zinc/19/37/51/563193751.db2.gz OOSKVSGVEVXFST-PZGXJGMVSA-N 1 2 496.095 5.439 1 0 JKAFLO Cc1cc2[nH+]c(N3CCCC[C@H]3C)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045389874 563194983 /nfs/dbraw/zinc/19/49/83/563194983.db2.gz KCFOGMXUCLRNQE-OAQYLSRUSA-N 1 2 489.704 7.215 1 0 JKAFLO CC(C)c1[nH+]c2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2 ZINC000049033109 563198113 /nfs/dbraw/zinc/19/81/13/563198113.db2.gz IDGSHGWPUQMIEI-LVXARBLLSA-N 1 2 475.595 7.359 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049034181 563198374 /nfs/dbraw/zinc/19/83/74/563198374.db2.gz YIWKJQXEQMOKSF-GWJYXBKUSA-N 1 2 481.974 5.529 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049034181 563198376 /nfs/dbraw/zinc/19/83/76/563198376.db2.gz YIWKJQXEQMOKSF-GWJYXBKUSA-N 1 2 481.974 5.529 1 0 JKAFLO FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc54)cn3)[nH+]c2c1 ZINC000049034533 563198500 /nfs/dbraw/zinc/19/85/00/563198500.db2.gz RTLVOQTYFNGFIY-UHFFFAOYSA-N 1 2 455.469 5.380 1 0 JKAFLO Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049049042 563199718 /nfs/dbraw/zinc/19/97/18/563199718.db2.gz PEZXRLMFGPTMLG-UHFFFAOYSA-N 1 2 469.936 5.355 1 0 JKAFLO CCn1c[nH+]c(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C ZINC000049067083 563200772 /nfs/dbraw/zinc/20/07/72/563200772.db2.gz XOVVOPXYEWLASI-UHFFFAOYSA-N 1 2 456.638 5.146 1 0 JKAFLO COc1cccc2c1[nH]c1c2c(OC)c[nH+]c1CC[C@H](O)c1nccc2c3ccccc3[nH]c21 ZINC000049111853 563202334 /nfs/dbraw/zinc/20/23/34/563202334.db2.gz WVRVQNNTQSYWRT-FQEVSTJZSA-N 1 2 452.514 5.429 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C ZINC000049113715 563202730 /nfs/dbraw/zinc/20/27/30/563202730.db2.gz LMTYJQQFAMWXIK-MUUNZHRXSA-N 1 2 469.972 5.531 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1F)cc(=O)n2C ZINC000049116288 563202861 /nfs/dbraw/zinc/20/28/61/563202861.db2.gz KMGPKOTVWBKUTD-MUUNZHRXSA-N 1 2 487.962 5.670 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccc(F)cc1)cc(=O)n2C ZINC000049125944 563202972 /nfs/dbraw/zinc/20/29/72/563202972.db2.gz ZDJZIVFLUPLDLB-NDEPHWFRSA-N 1 2 487.962 5.670 1 0 JKAFLO CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000053275925 563205456 /nfs/dbraw/zinc/20/54/56/563205456.db2.gz BMCZWWUNCAMXQJ-UHFFFAOYSA-N 1 2 455.002 6.056 1 0 JKAFLO COc1cc(/C=C2\N=C(N3CCCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058590906 563208081 /nfs/dbraw/zinc/20/80/81/563208081.db2.gz UQQSXPCXIFVWLI-ORQKMDSUSA-N 1 2 487.579 5.115 1 0 JKAFLO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058648475 563208544 /nfs/dbraw/zinc/20/85/44/563208544.db2.gz HIUFPIIOMDWXFN-IZPGQEACSA-N 1 2 471.770 7.501 1 0 JKAFLO COc1cc(Nc2cc(C(F)(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000059151137 563208878 /nfs/dbraw/zinc/20/88/78/563208878.db2.gz GAOSJEMCOWISFC-INIZCTEOSA-N 1 2 486.469 5.862 1 0 JKAFLO CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]3CC[C@@]4(C(=C3Cc3cc[nH+]c(N)c3)C(=O)O/C4=C\CCC)[C@@H]21 ZINC000085571222 291574737 /nfs/dbraw/zinc/57/47/37/291574737.db2.gz ULWPBNNHLWCYDG-DZFIRTFZSA-N 1 2 486.612 5.717 1 0 biogenic,in-vitro JKAFLO COc1ccc([C@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000012851113 195154744 /nfs/dbraw/zinc/15/47/44/195154744.db2.gz VSSKKPICNJFIMN-SKKKGAJSSA-N 1 2 463.577 6.226 1 0 JKAFLO COc1cc(CC[C@H](C[C@H](CC2CCCCC2)OC(C)=O)OC(C)=O)c(-c2cc[nH+]c(N)c2)cc1O ZINC000085629448 560068415 /nfs/dbraw/zinc/06/84/15/560068415.db2.gz HJGMBLFMQLYMCP-RPWUZVMVSA-N 1 2 498.620 5.202 1 0 biogenic,in-vitro JKAFLO Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3-n3cc[nH+]c3C2)cc1 ZINC000000597496 562918271 /nfs/dbraw/zinc/91/82/71/562918271.db2.gz QDXNWIMBMVVCAE-UHFFFAOYSA-N 1 2 459.340 5.898 1 0 JKAFLO CC[NH+]1C(c2ccccc2)=CC(c2ccccc2)(C(Cl)(Cl)Cl)C=C1c1ccccc1 ZINC000001647039 562922256 /nfs/dbraw/zinc/92/22/56/562922256.db2.gz LCOZIAZRBPYFFP-UHFFFAOYSA-N 1 2 454.828 7.712 1 0 JKAFLO Cc1c(C(=O)Nc2ccc(F)cc2Cl)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911854 562926056 /nfs/dbraw/zinc/92/60/56/562926056.db2.gz SLFZKYXGPCDCMK-UHFFFAOYSA-N 1 2 496.999 5.075 3 0 JKAFLO COc1ccc(C)cc1NC(=O)C[N@H+](Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 ZINC000003440056 562927129 /nfs/dbraw/zinc/92/71/29/562927129.db2.gz VOCVUHHXNJMIBO-UHFFFAOYSA-N 1 2 454.958 5.090 3 0 JKAFLO COc1ccc(C)cc1NC(=O)C[N@@H+](Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 ZINC000003440056 562927131 /nfs/dbraw/zinc/92/71/31/562927131.db2.gz VOCVUHHXNJMIBO-UHFFFAOYSA-N 1 2 454.958 5.090 3 0 JKAFLO C[C@H](Cn1cc[nH+]c1NC#N)c1ccc(OC(F)F)c(OCCCCCc2ccccc2)c1 ZINC000013439006 562962690 /nfs/dbraw/zinc/96/26/90/562962690.db2.gz YIZJKOHNEXJBBV-LJQANCHMSA-N 1 2 454.521 5.973 1 0 JKAFLO CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455588 562964972 /nfs/dbraw/zinc/96/49/72/562964972.db2.gz KTSDDLBDDUMCFW-SFHVURJKSA-N 1 2 466.597 5.034 1 0 JKAFLO CNC(=O)C[N@H+]1CCC2=C(C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455588 562964973 /nfs/dbraw/zinc/96/49/73/562964973.db2.gz KTSDDLBDDUMCFW-SFHVURJKSA-N 1 2 466.597 5.034 1 0 JKAFLO FC(F)(F)c1cccc(N2CC[NH+](Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1 ZINC000013491644 562969553 /nfs/dbraw/zinc/96/95/53/562969553.db2.gz SGAILRJJEWIMSO-UHFFFAOYSA-N 1 2 462.519 5.880 1 0 JKAFLO COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(C[NH+](C)C)n3c2=O)c1 ZINC000013518093 562970663 /nfs/dbraw/zinc/97/06/63/562970663.db2.gz NGFMKWAYJGMWCL-UHFFFAOYSA-N 1 2 476.596 5.027 1 0 JKAFLO O=C(NC/C=C\C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000013534406 562972489 /nfs/dbraw/zinc/97/24/89/562972489.db2.gz ZCTVOGWWMHRQLN-ARJAWSKDSA-N 1 2 492.450 5.673 1 0 JKAFLO O=S(=O)(Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)[nH+]c2c1)c1ccccc1 ZINC000013560450 562975320 /nfs/dbraw/zinc/97/53/20/562975320.db2.gz BDKOCMNWFUTONP-UHFFFAOYSA-N 1 2 455.539 5.747 1 0 JKAFLO CCCN(CCC)c1c(Br)c(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583128 562976072 /nfs/dbraw/zinc/97/60/72/562976072.db2.gz AYRYJGVEJDAPTP-UHFFFAOYSA-N 1 2 459.436 5.171 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)cc3)c2cc1OC ZINC000013610122 562979278 /nfs/dbraw/zinc/97/92/78/562979278.db2.gz FZUIMQXCCXUHPW-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO Nc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000013686005 562984448 /nfs/dbraw/zinc/98/44/48/562984448.db2.gz RVCXILYFOWJXDJ-UHFFFAOYSA-N 1 2 479.506 5.656 1 0 JKAFLO CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(C[NH+]3CCOCC3)c2)CCCC1 ZINC000013736880 562985915 /nfs/dbraw/zinc/98/59/15/562985915.db2.gz ONHJZSIHUMTNFF-UHFFFAOYSA-N 1 2 477.693 6.399 1 0 JKAFLO O=C(c1cn(CC[NH+]2CCOCC2)c2ccc(Br)cc12)c1cccc2ccccc21 ZINC000013742573 562987498 /nfs/dbraw/zinc/98/74/98/562987498.db2.gz JOHWHFAHBKWGNF-UHFFFAOYSA-N 1 2 463.375 5.120 1 0 JKAFLO OC1(c2cccc(COc3ccc4c(cc(Cn5cc[nH+]c5)cc4-c4ccccc4)c3)c2)CCOCC1 ZINC000013759164 562989139 /nfs/dbraw/zinc/98/91/39/562989139.db2.gz ZVKQRMTWYASLHY-UHFFFAOYSA-N 1 2 490.603 6.329 1 0 JKAFLO COc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(Cl)c2ccccc21 ZINC000013761267 562989784 /nfs/dbraw/zinc/98/97/84/562989784.db2.gz PKTRMJIQNXQJKK-UHFFFAOYSA-N 1 2 492.834 5.361 1 0 JKAFLO O=c1c2ccc(Cl)cc2[nH]c(O)c1-c1cccc(Cc2ccc(CC[NH+]3CCOCC3)cc2)c1 ZINC000013775731 562990719 /nfs/dbraw/zinc/99/07/19/562990719.db2.gz PPMAHFBPCHSITB-UHFFFAOYSA-N 1 2 474.988 5.020 1 0 JKAFLO O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Cc2ccc(CC[NH+]3CCOCC3)cc2)c1 ZINC000013775731 562990722 /nfs/dbraw/zinc/99/07/22/562990722.db2.gz PPMAHFBPCHSITB-UHFFFAOYSA-N 1 2 474.988 5.020 1 0 JKAFLO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2[nH]cc[nH+]2)cc1-c1cccc2ccccc21 ZINC000013796764 562993339 /nfs/dbraw/zinc/99/33/39/562993339.db2.gz NOSHRHJYDVPIAC-VWLOTQADSA-N 1 2 470.573 5.160 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803064 562994631 /nfs/dbraw/zinc/99/46/31/562994631.db2.gz TWLKTJKXGJEQLC-UHFFFAOYSA-N 1 2 458.565 5.893 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803064 562994632 /nfs/dbraw/zinc/99/46/32/562994632.db2.gz TWLKTJKXGJEQLC-UHFFFAOYSA-N 1 2 458.565 5.893 1 0 JKAFLO O=C(CCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(OCCCc2c[nH]c[nH+]2)cc1 ZINC000013814568 562996173 /nfs/dbraw/zinc/99/61/73/562996173.db2.gz YTJKKALHBMTOIM-UHFFFAOYSA-N 1 2 460.553 5.063 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1[S@@](=O)CCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827703 562998719 /nfs/dbraw/zinc/99/87/19/562998719.db2.gz IUGWMOAJIKJTCX-MGBGTMOVSA-N 1 2 466.651 5.677 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1SCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827700 562998723 /nfs/dbraw/zinc/99/87/23/562998723.db2.gz HDYJCJGMRCNDCV-UHFFFAOYSA-N 1 2 450.652 6.661 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1[S@](=O)CCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827706 562998755 /nfs/dbraw/zinc/99/87/55/562998755.db2.gz IUGWMOAJIKJTCX-XIFFEERXSA-N 1 2 466.651 5.677 1 0 JKAFLO Cc1cccc(OCCCn2c[nH+]c(-c3ccccc3)c2C(C)C)c1NC(=O)NCCC(C)C ZINC000013827831 562998817 /nfs/dbraw/zinc/99/88/17/562998817.db2.gz SMTLYJABEMNOOF-UHFFFAOYSA-N 1 2 462.638 6.619 1 0 JKAFLO COc1cc(CCc2ccc(-c3cc4ccccc4c4[nH+]c(C)cn43)cc2)cc(OC)c1OC ZINC000013833381 563000503 /nfs/dbraw/zinc/00/05/03/563000503.db2.gz JECYCJDICVLYQC-UHFFFAOYSA-N 1 2 452.554 6.274 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC ZINC000020149020 563015712 /nfs/dbraw/zinc/01/57/12/563015712.db2.gz IKPJWGNTDNCFPS-UHFFFAOYSA-N 1 2 497.526 5.535 1 0 in-vitro JKAFLO Cc1ccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925539 563017685 /nfs/dbraw/zinc/01/76/85/563017685.db2.gz JUDLOGIXXXCULG-NSCUHMNNSA-N 1 2 462.584 5.710 1 0 JKAFLO Fc1ccc([C@@H](OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2Cl)cc1 ZINC000022925544 563017701 /nfs/dbraw/zinc/01/77/01/563017701.db2.gz HTXTUFOZOVYDCP-BBELGVGPSA-N 1 2 499.457 6.570 1 0 JKAFLO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022941402 563019864 /nfs/dbraw/zinc/01/98/64/563019864.db2.gz SUUFLJYOAPRJGV-KMRXNPHXSA-N 1 2 460.021 5.025 1 0 JKAFLO CCN(c1nc(C)cc(-c2c(C)cc(C)[nH+]c2C)n1)c1c(C)cc(C(C)C)cc1Br ZINC000026005238 563021497 /nfs/dbraw/zinc/02/14/97/563021497.db2.gz PURVSUKLCQURDE-UHFFFAOYSA-N 1 2 467.455 7.125 1 0 JKAFLO COC(=O)C[N@@H+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000026246775 563024321 /nfs/dbraw/zinc/02/43/21/563024321.db2.gz TXKRGEZLDVMKKQ-FPOVZHCZSA-N 1 2 475.429 5.620 1 0 JKAFLO COC(=O)C[N@H+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000026246775 563024322 /nfs/dbraw/zinc/02/43/22/563024322.db2.gz TXKRGEZLDVMKKQ-FPOVZHCZSA-N 1 2 475.429 5.620 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](c2c[nH+]c[nH]2)c2ccccc2)cc1 ZINC000026266794 563024855 /nfs/dbraw/zinc/02/48/55/563024855.db2.gz BBNCBANWAAELAF-MHZLTWQESA-N 1 2 481.662 5.949 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](c2c[nH]c[nH+]2)c2ccccc2)cc1 ZINC000026266794 563024857 /nfs/dbraw/zinc/02/48/57/563024857.db2.gz BBNCBANWAAELAF-MHZLTWQESA-N 1 2 481.662 5.949 1 0 JKAFLO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCCCn1cc[nH+]c1 ZINC000026568688 563029809 /nfs/dbraw/zinc/02/98/09/563029809.db2.gz QSFOYCZPHALXMC-RPBOFIJWSA-N 1 2 490.648 5.602 1 0 JKAFLO CCCCc1[nH+]c(CCCC)n2c1C=CC[C@@H]2c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026575375 563030416 /nfs/dbraw/zinc/03/04/16/563030416.db2.gz ZBDSVSBMZGUVET-RUZDIDTESA-N 1 2 452.606 6.422 1 0 JKAFLO COc1cccc(COCCN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000026649573 563031985 /nfs/dbraw/zinc/03/19/85/563031985.db2.gz BSLOXPPCRUASCP-HHHXNRCGSA-N 1 2 451.010 5.272 1 0 JKAFLO COc1ccc(COCCN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026654092 563032271 /nfs/dbraw/zinc/03/22/71/563032271.db2.gz YFTBFFODFMNIQB-MHZLTWQESA-N 1 2 451.010 5.272 1 0 JKAFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CC[N@@H+]1Cc1cncn1Cc1ccccc1 ZINC000027211085 563042004 /nfs/dbraw/zinc/04/20/04/563042004.db2.gz BVPFWVMLSPTNSG-SANMLTNESA-N 1 2 466.629 5.601 1 0 JKAFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CC[N@H+]1Cc1cncn1Cc1ccccc1 ZINC000027211085 563042005 /nfs/dbraw/zinc/04/20/05/563042005.db2.gz BVPFWVMLSPTNSG-SANMLTNESA-N 1 2 466.629 5.601 1 0 JKAFLO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CCN1Cc1c[nH+]cn1Cc1ccccc1 ZINC000027211085 563042007 /nfs/dbraw/zinc/04/20/07/563042007.db2.gz BVPFWVMLSPTNSG-SANMLTNESA-N 1 2 466.629 5.601 1 0 JKAFLO C=C1[NH+]=C(c2ccc(Cl)cc2)C(C(=O)OCC)[C@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027525525 563045471 /nfs/dbraw/zinc/04/54/71/563045471.db2.gz BRGLBHOTVMLKET-PKNYFSTPSA-N 1 2 451.950 6.224 1 0 JKAFLO O=C(CCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1 ZINC000027711894 563049823 /nfs/dbraw/zinc/04/98/23/563049823.db2.gz OSRZZKIRKNVKMC-UHFFFAOYSA-N 1 2 498.495 6.949 1 0 JKAFLO O=C(CCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1 ZINC000027711894 563049824 /nfs/dbraw/zinc/04/98/24/563049824.db2.gz OSRZZKIRKNVKMC-UHFFFAOYSA-N 1 2 498.495 6.949 1 0 JKAFLO O=C(CCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(C(F)(F)F)cc2)C1)c1ccc(F)cc1 ZINC000027718133 563050149 /nfs/dbraw/zinc/05/01/49/563050149.db2.gz ZMQLMWWWSLYSAZ-UHFFFAOYSA-N 1 2 498.495 6.949 1 0 JKAFLO O=C(CCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(C(F)(F)F)cc2)C1)c1ccc(F)cc1 ZINC000027718133 563050151 /nfs/dbraw/zinc/05/01/51/563050151.db2.gz ZMQLMWWWSLYSAZ-UHFFFAOYSA-N 1 2 498.495 6.949 1 0 JKAFLO COc1ccc(-n2c3ccc(F)cc3c3c2CC[N@@H+](CCCC(=O)c2ccc(F)cc2)C3)cc1 ZINC000027719358 563050180 /nfs/dbraw/zinc/05/01/80/563050180.db2.gz NPFGTYZSFMUBLN-UHFFFAOYSA-N 1 2 460.524 5.939 1 0 JKAFLO COc1ccc(-n2c3ccc(F)cc3c3c2CC[N@H+](CCCC(=O)c2ccc(F)cc2)C3)cc1 ZINC000027719358 563050181 /nfs/dbraw/zinc/05/01/81/563050181.db2.gz NPFGTYZSFMUBLN-UHFFFAOYSA-N 1 2 460.524 5.939 1 0 JKAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027736658 563050886 /nfs/dbraw/zinc/05/08/86/563050886.db2.gz URDDAQSFZCWZKX-SPGGGKMGSA-N 1 2 483.874 5.047 1 0 JKAFLO CCCCN1C(c2ccc(O)cc2)[N@@H+](CCCC)[C@H](c2ccc(O)cc2)[C@H]1c1ccc(O)cc1 ZINC000027894599 563053003 /nfs/dbraw/zinc/05/30/03/563053003.db2.gz MGRUMKDPYYICMD-VSGBNLITSA-N 1 2 460.618 6.502 1 0 JKAFLO CCCCN1C(c2ccc(O)cc2)[N@H+](CCCC)[C@H](c2ccc(O)cc2)[C@H]1c1ccc(O)cc1 ZINC000027894599 563053004 /nfs/dbraw/zinc/05/30/04/563053004.db2.gz MGRUMKDPYYICMD-VSGBNLITSA-N 1 2 460.618 6.502 1 0 JKAFLO OC1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)CC1 ZINC000028134574 563057513 /nfs/dbraw/zinc/05/75/13/563057513.db2.gz JYSZXOVIWSXAMG-UHFFFAOYSA-N 1 2 488.531 5.651 1 0 JKAFLO Clc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028239439 563058639 /nfs/dbraw/zinc/05/86/39/563058639.db2.gz DUJXEBRAPUBHPP-MHZLTWQESA-N 1 2 492.837 7.998 1 0 JKAFLO Clc1ccc(Cn2cc(-c3ccccc3)c([C@H](c3ccccc3)n3cc[nH+]c3)c2)c(Cl)c1 ZINC000028239453 563058653 /nfs/dbraw/zinc/05/86/53/563058653.db2.gz LLWJNOZIIIKQCR-MHZLTWQESA-N 1 2 458.392 7.344 1 0 JKAFLO Clc1ccc(Cn2cc(-c3ccccc3)c([C@@H](c3ccccc3)n3cc[nH+]c3)c2)c(Cl)c1 ZINC000028239446 563058661 /nfs/dbraw/zinc/05/86/61/563058661.db2.gz LLWJNOZIIIKQCR-HHHXNRCGSA-N 1 2 458.392 7.344 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(CO)CC3)c2)cc1C(F)(F)F ZINC000028336632 563060011 /nfs/dbraw/zinc/06/00/11/563060011.db2.gz ULOLQJYJZXDFCF-UHFFFAOYSA-N 1 2 486.603 7.251 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCCC(C)(C)C3)c2)cc1C(F)(F)F ZINC000028344655 563060665 /nfs/dbraw/zinc/06/06/65/563060665.db2.gz ITTVVBKVRLYYAD-UHFFFAOYSA-N 1 2 484.631 8.668 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCN(C=O)CC3)c2)cc1C(F)(F)F ZINC000028351474 563061057 /nfs/dbraw/zinc/06/10/57/563061057.db2.gz HKQSYXSKLFYXEZ-UHFFFAOYSA-N 1 2 485.575 6.320 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CC[C@H](O)C3)c2)cc1C(F)(F)F ZINC000028358069 563061547 /nfs/dbraw/zinc/06/15/47/563061547.db2.gz ASEPTZPIYTWOSV-IBGZPJMESA-N 1 2 458.549 6.613 1 0 JKAFLO COC(Cn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1)OC ZINC000028465190 563064965 /nfs/dbraw/zinc/06/49/65/563064965.db2.gz YUSXDIAJMZXZSW-DEOSSOPVSA-N 1 2 490.818 6.568 1 0 JKAFLO COC(Cn1cc(-c2ccc(Cl)cc2)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1)OC ZINC000028465185 563064994 /nfs/dbraw/zinc/06/49/94/563064994.db2.gz YUSXDIAJMZXZSW-XMMPIXPASA-N 1 2 490.818 6.568 1 0 JKAFLO CCn1cc(-c2ccc(Cl)cc2Cl)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028464514 563064996 /nfs/dbraw/zinc/06/49/96/563064996.db2.gz UCHZYJOXNDGCCF-JOCHJYFZSA-N 1 2 465.211 7.623 1 0 JKAFLO CCCC[C@H]1Sc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530632 563068747 /nfs/dbraw/zinc/06/87/47/563068747.db2.gz HVWQIRXLMKSGDE-JTHBVZDNSA-N 1 2 484.021 5.762 1 0 JKAFLO CCOc1ccc(C(=O)Nc2ccc(-c3[nH]c4ccc(C)c(C)c4[nH+]3)cc2)cc1Br ZINC000028563531 563069003 /nfs/dbraw/zinc/06/90/03/563069003.db2.gz MUQIVWJADMHSKA-UHFFFAOYSA-N 1 2 464.363 6.260 1 0 JKAFLO O=C(Nc1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000028566702 563069736 /nfs/dbraw/zinc/06/97/36/563069736.db2.gz OMCIUUFRLWSACA-UHFFFAOYSA-N 1 2 458.525 6.341 1 0 JKAFLO Oc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5ccc(O)cc5)c3)C4)ccn2)cc1 ZINC000028707558 563075711 /nfs/dbraw/zinc/07/57/11/563075711.db2.gz NGMAISDAWPKCAY-WMPKNSHKSA-N 1 2 478.596 5.071 1 0 JKAFLO Oc1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5ccc(O)cc5)c3)C4)ccn2)cc1 ZINC000028707558 563075713 /nfs/dbraw/zinc/07/57/13/563075713.db2.gz NGMAISDAWPKCAY-WMPKNSHKSA-N 1 2 478.596 5.071 1 0 JKAFLO COc1ccc2c(c1)oc(Cc1ccc(Cl)cc1)c2-c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000028761762 563078236 /nfs/dbraw/zinc/07/82/36/563078236.db2.gz XROGMWGDIMNOPI-UHFFFAOYSA-N 1 2 477.988 6.064 1 0 JKAFLO CCCN[C@H](c1c(Cl)cc(O)cc1Cl)[C@@H]([NH2+]CCC)c1c(Cl)cc(O)cc1Cl ZINC000028768977 563078934 /nfs/dbraw/zinc/07/89/34/563078934.db2.gz NFAUBICPOYADJV-BGYRXZFFSA-N 1 2 466.236 6.493 1 0 JKAFLO CCCN[C@@H](c1c(Cl)cc(O)cc1Cl)[C@H]([NH2+]CCC)c1c(Cl)cc(O)cc1Cl ZINC000028768977 563078936 /nfs/dbraw/zinc/07/89/36/563078936.db2.gz NFAUBICPOYADJV-BGYRXZFFSA-N 1 2 466.236 6.493 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@@H]2c3[nH]c[nH+]c3CCN2c2ccc3ccccc3c2)cc1 ZINC000028820407 563080637 /nfs/dbraw/zinc/08/06/37/563080637.db2.gz YIFIZSHGDUMVJX-GDLZYMKVSA-N 1 2 458.565 5.645 1 0 JKAFLO COc1ccc(CNC(=O)c2ccc([C@@H]3c4[nH]c[nH+]c4CCN3Cc3cccc(Cl)c3)cc2)cc1 ZINC000028820386 563080641 /nfs/dbraw/zinc/08/06/41/563080641.db2.gz FBGMBFCNXLQZOZ-HHHXNRCGSA-N 1 2 487.003 5.149 1 0 JKAFLO COc1ccc(CNC(=O)c2ccc([C@H]3c4[nH]c[nH+]c4CCN3c3ccc4ccccc4c3)cc2)cc1 ZINC000028820394 563080645 /nfs/dbraw/zinc/08/06/45/563080645.db2.gz IISUPJSGLQBJEJ-PMERELPUSA-N 1 2 488.591 5.654 1 0 JKAFLO Cc1[nH+]c(-c2ccccc2)c(-c2ccccc2)n1CCCCC[C@H](C)NC(=O)Oc1ccccc1F ZINC000028821684 563080761 /nfs/dbraw/zinc/08/07/61/563080761.db2.gz LXGNTFODLNMYKQ-QFIPXVFZSA-N 1 2 485.603 7.402 1 0 JKAFLO OC1(C(F)(F)F)CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822119 563080975 /nfs/dbraw/zinc/08/09/75/563080975.db2.gz WFSMTSDNZOMDND-UHFFFAOYSA-N 1 2 478.736 5.571 1 0 JKAFLO Fc1ccc(-c2nn3c(cccc3NC3CCCC3)c2-c2ccc[nH+]c2NC2CCCC2)cc1 ZINC000028890313 563085105 /nfs/dbraw/zinc/08/51/05/563085105.db2.gz GUGBOPWBFBLVMK-UHFFFAOYSA-N 1 2 455.581 6.911 1 0 JKAFLO CNc1cc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cccc(C(C)C)c3)c2)cc[nH+]1 ZINC000028896908 563085682 /nfs/dbraw/zinc/08/56/82/563085682.db2.gz SBRDWSXZGGLNQG-UHFFFAOYSA-N 1 2 472.976 7.007 1 0 JKAFLO CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(C(C)C)c3)ccc2C)cc[nH+]1 ZINC000028896887 563085695 /nfs/dbraw/zinc/08/56/95/563085695.db2.gz VWYXMUBOMREMIL-UHFFFAOYSA-N 1 2 452.558 6.662 1 0 JKAFLO Nc1[nH+]cnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2 ZINC000029049142 563092784 /nfs/dbraw/zinc/09/27/84/563092784.db2.gz FVARFCVQRUETKP-UHFFFAOYSA-N 1 2 475.862 5.311 1 0 JKAFLO Nc1nc[nH+]c2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2 ZINC000029049142 563092785 /nfs/dbraw/zinc/09/27/85/563092785.db2.gz FVARFCVQRUETKP-UHFFFAOYSA-N 1 2 475.862 5.311 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@H]1CCCc2[nH+]c(-c3ccc4c(c3)OCO4)cc(OC)c21 ZINC000029053151 563093183 /nfs/dbraw/zinc/09/31/83/563093183.db2.gz PDRSADQDRFEGBQ-VWLOTQADSA-N 1 2 452.554 6.543 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cc(C)no4)c3)c2cc1OC ZINC000029134009 563097675 /nfs/dbraw/zinc/09/76/75/563097675.db2.gz PEVWUDKTVWGCGL-UHFFFAOYSA-N 1 2 455.470 5.746 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cccnc4)c3)c2cc1OC ZINC000029134142 563097781 /nfs/dbraw/zinc/09/77/81/563097781.db2.gz BVGNPHZIUYGPRQ-UHFFFAOYSA-N 1 2 451.482 5.845 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2cccc(Oc3ccccc3)c2)CCN1c1cccc(Cl)c1 ZINC000029211705 563098580 /nfs/dbraw/zinc/09/85/80/563098580.db2.gz RAWVEDVPUJQLEN-UHFFFAOYSA-N 1 2 472.976 5.226 1 0 JKAFLO CCCCc1[nH+]cc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1C(F)(F)F ZINC000029556810 563106714 /nfs/dbraw/zinc/10/67/14/563106714.db2.gz ONYYRAQAQCFGMS-SFQUDFHCSA-N 1 2 472.540 5.651 1 0 JKAFLO COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)[NH2+]C/C=C/c1cccc(Oc2ccccc2)c1 ZINC000029570958 563107744 /nfs/dbraw/zinc/10/77/44/563107744.db2.gz OWWZNOQSLVPQOL-CWSBKQHBSA-N 1 2 468.594 5.318 1 0 JKAFLO Clc1ccc([C@H](CCCOc2ccccc2Br)Cn2cc[nH+]c2)c(Cl)c1 ZINC000033493853 563110621 /nfs/dbraw/zinc/11/06/21/563110621.db2.gz ZGMJMWVNQQBUJX-OAHLLOKOSA-N 1 2 454.195 6.595 1 0 JKAFLO Clc1ccc([C@H](CCCOc2ccc(Br)cc2)Cn2cc[nH+]c2)c(Cl)c1 ZINC000033493849 563110632 /nfs/dbraw/zinc/11/06/32/563110632.db2.gz MMOITJLYHZUBJE-OAHLLOKOSA-N 1 2 454.195 6.595 1 0 JKAFLO Cc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000033999854 563111590 /nfs/dbraw/zinc/11/15/90/563111590.db2.gz ZFKFZYAWPJMVGZ-UHFFFAOYSA-N 1 2 461.606 5.801 1 0 JKAFLO Clc1ccc2c(c1)N=C(N1CC[NH+](Cc3ccc4c(c3)OCCO4)CC1)c1ccccc1N2 ZINC000036089479 563122106 /nfs/dbraw/zinc/12/21/06/563122106.db2.gz YNYGWSSJOCRJGL-UHFFFAOYSA-N 1 2 460.965 5.064 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC ZINC000036489093 563130605 /nfs/dbraw/zinc/13/06/05/563130605.db2.gz BJPFHTCZRZBWRU-UHFFFAOYSA-N 1 2 498.514 5.688 1 0 JKAFLO CCOC(=O)[C@@H]1CCC[N@@H+]1[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040395533 563139298 /nfs/dbraw/zinc/13/92/98/563139298.db2.gz YEXJMBHRQOLRPV-VXKWHMMOSA-N 1 2 469.379 5.123 1 0 JKAFLO CCOC(=O)[C@@H]1CCC[N@H+]1[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040395533 563139299 /nfs/dbraw/zinc/13/92/99/563139299.db2.gz YEXJMBHRQOLRPV-VXKWHMMOSA-N 1 2 469.379 5.123 1 0 JKAFLO C[N@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413315 563141046 /nfs/dbraw/zinc/14/10/46/563141046.db2.gz SCUPHOKPNXPNLB-RUZDIDTESA-N 1 2 487.600 5.102 1 0 JKAFLO C[N@@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413315 563141048 /nfs/dbraw/zinc/14/10/48/563141048.db2.gz SCUPHOKPNXPNLB-RUZDIDTESA-N 1 2 487.600 5.102 1 0 JKAFLO C[NH+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[N@H+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413315 563141049 /nfs/dbraw/zinc/14/10/49/563141049.db2.gz SCUPHOKPNXPNLB-RUZDIDTESA-N 1 2 487.600 5.102 1 0 JKAFLO C[NH+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413315 563141051 /nfs/dbraw/zinc/14/10/51/563141051.db2.gz SCUPHOKPNXPNLB-RUZDIDTESA-N 1 2 487.600 5.102 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@H]3CCCc4ccccc43)c2)[nH]1 ZINC000040420758 563141472 /nfs/dbraw/zinc/14/14/72/563141472.db2.gz ZPZCIOHWBPWKQV-NRFANRHFSA-N 1 2 480.559 7.369 1 0 JKAFLO CNC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040431333 563143852 /nfs/dbraw/zinc/14/38/52/563143852.db2.gz RXUMRMHAMHFTOQ-UHFFFAOYSA-N 1 2 472.592 6.237 1 0 JKAFLO COCCCn1c(C)[nH+]c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21 ZINC000040568113 563146205 /nfs/dbraw/zinc/14/62/05/563146205.db2.gz LCICYNWPYXQFQS-UHFFFAOYSA-N 1 2 464.978 5.462 1 0 JKAFLO C[NH+](C)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040953113 563160211 /nfs/dbraw/zinc/16/02/11/563160211.db2.gz LBOKBFNJUVLEJF-UHFFFAOYSA-N 1 2 458.609 6.944 1 0 JKAFLO CCOC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040953718 563160325 /nfs/dbraw/zinc/16/03/25/563160325.db2.gz QBXSLMBKGLMECO-UHFFFAOYSA-N 1 2 487.603 7.054 1 0 JKAFLO O=C(Nc1ccc2[nH+]c(C3CC3)c(CO)n2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000043078538 563166924 /nfs/dbraw/zinc/16/69/24/563166924.db2.gz GNECQVHJXPINQL-UHFFFAOYSA-N 1 2 451.448 5.642 1 0 JKAFLO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)[nH+]1 ZINC000045167487 563173157 /nfs/dbraw/zinc/17/31/57/563173157.db2.gz VNSOWENCAVJYDG-DEOSSOPVSA-N 1 2 455.537 5.007 1 0 JKAFLO CC(C)(C)c1ccc(NC(=O)c2cccc(C[NH+]3CCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045168937 563174047 /nfs/dbraw/zinc/17/40/47/563174047.db2.gz GLXFMQBJQLRMAO-UHFFFAOYSA-N 1 2 457.618 5.260 1 0 JKAFLO CS(=O)(=O)c1ccc(C[NH2+]Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)cc1 ZINC000045187003 563174379 /nfs/dbraw/zinc/17/43/79/563174379.db2.gz MHHFFEWKDTXUIP-UHFFFAOYSA-N 1 2 491.613 5.791 1 0 JKAFLO O=C(Cc1cccc(Cl)c1)Nc1cccc(-c2c[nH]c3nc(Nc4ccccc4)[nH+]cc23)c1 ZINC000045187369 563174420 /nfs/dbraw/zinc/17/44/20/563174420.db2.gz UGJOLXQLVBINDT-UHFFFAOYSA-N 1 2 453.933 6.203 1 0 JKAFLO Cc1cccc(-n2c3cc(S(=O)(=O)N[C@@H](C)C(C)C)ccc3[nH+]c2Nc2ccc(C)c(Cl)c2)c1 ZINC000045187629 563174430 /nfs/dbraw/zinc/17/44/30/563174430.db2.gz GUBACJYTWMPBRB-IBGZPJMESA-N 1 2 497.064 6.362 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3cccc(SC)c3)n([C@@H](C)C(C)C)c2c1 ZINC000045188127 563174677 /nfs/dbraw/zinc/17/46/77/563174677.db2.gz JYHFAFLLHCVVRI-IRXDYDNUSA-N 1 2 460.669 5.796 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)CC1 ZINC000045188394 563174797 /nfs/dbraw/zinc/17/47/97/563174797.db2.gz MDKJUTFLJOSGNK-UHFFFAOYSA-N 1 2 499.562 5.163 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5ccc(F)cc5)c4)c3c[nH+]2)cc1OC ZINC000045188434 563174805 /nfs/dbraw/zinc/17/48/05/563174805.db2.gz MKPTUEZULZXTKB-UHFFFAOYSA-N 1 2 497.530 5.706 1 0 JKAFLO CC(=O)Oc1c(Cl)c(C)[nH+]c(C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000045190659 563175724 /nfs/dbraw/zinc/17/57/24/563175724.db2.gz GOLASOHIFSTCAI-UHFFFAOYSA-N 1 2 451.828 6.635 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@H](C)C(C)(C)C)c2c1 ZINC000045194155 563177006 /nfs/dbraw/zinc/17/70/06/563177006.db2.gz KTTTUIXKZIWHRJ-IAGOWNOFSA-N 1 2 477.074 6.426 1 0 JKAFLO Cc1cc2[nH]c(-c3ccc(OCC(=O)NCc4cccc(C(F)(F)F)c4)cc3)[nH+]c2cc1C ZINC000045194234 563177063 /nfs/dbraw/zinc/17/70/63/563177063.db2.gz RLIZAIJZVDGZDW-UHFFFAOYSA-N 1 2 453.464 5.561 1 0 JKAFLO Cc1ccc(CN2CC[NH+](Cc3cccc(NC(=O)c4ccc5ccccc5c4)c3)CC2)cc1C ZINC000045195615 563177494 /nfs/dbraw/zinc/17/74/94/563177494.db2.gz SLTPQXLITIOYLF-UHFFFAOYSA-N 1 2 463.625 6.027 1 0 JKAFLO O=C(Nc1cccc(CN2CC[NH+](Cc3cccc(O)c3)CC2)c1)c1cc2ccccc2s1 ZINC000045196325 563177969 /nfs/dbraw/zinc/17/79/69/563177969.db2.gz GFCNEPNOSZYBGH-UHFFFAOYSA-N 1 2 457.599 5.177 1 0 JKAFLO Fc1ccc2nc(-c3ccc(-c4ccc(C[NH+]5CCN(c6cnccn6)CC5)cc4)s3)[nH]c2c1 ZINC000045202281 563178605 /nfs/dbraw/zinc/17/86/05/563178605.db2.gz HZLRABPIYVLJMX-UHFFFAOYSA-N 1 2 470.577 5.210 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)cc3)nc21 ZINC000045229369 563180851 /nfs/dbraw/zinc/18/08/51/563180851.db2.gz CIKIRZBCCTVBJG-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c21 ZINC000045229369 563180852 /nfs/dbraw/zinc/18/08/52/563180852.db2.gz CIKIRZBCCTVBJG-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO Cc1ccc([C@@H]2C(c3ccc(Cl)cc3)=NO[C@]23C[N@H+]([C@H](C)c2ccccc2)CCC3=O)cc1 ZINC000045286954 563184127 /nfs/dbraw/zinc/18/41/27/563184127.db2.gz ZPLORKKUAASJBY-LVPRMVSMSA-N 1 2 458.989 5.941 1 0 JKAFLO Cc1ccc([C@@H]2C(c3ccc(Cl)cc3)=NO[C@]23C[N@@H+]([C@H](C)c2ccccc2)CCC3=O)cc1 ZINC000045286954 563184128 /nfs/dbraw/zinc/18/41/28/563184128.db2.gz ZPLORKKUAASJBY-LVPRMVSMSA-N 1 2 458.989 5.941 1 0 JKAFLO Cc1cc(Oc2cc[nH+]c(Nc3ccccc3N3CCOCC3)c2)c(-c2ccccn2)nc1C ZINC000045300790 563185660 /nfs/dbraw/zinc/18/56/60/563185660.db2.gz KRRQSGNCPSWLHB-UHFFFAOYSA-N 1 2 453.546 5.528 1 0 JKAFLO Cn1cc[nH+]c1CNC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)s2)cc1 ZINC000045301206 563185673 /nfs/dbraw/zinc/18/56/73/563185673.db2.gz JZGNSZRCEXDQCG-UHFFFAOYSA-N 1 2 481.503 5.641 1 0 JKAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1NCCC(C)(C)C ZINC000045318717 563187719 /nfs/dbraw/zinc/18/77/19/563187719.db2.gz BKTFKZQGZDMEKF-UHFFFAOYSA-N 1 2 453.534 5.295 1 0 JKAFLO Clc1ccc2cc(NCCNc3nc(N4CCCCC4)nc(NC4CCCCC4)[nH+]3)cnc2c1 ZINC000045350551 563191698 /nfs/dbraw/zinc/19/16/98/563191698.db2.gz DVQRZLGYDFUTOL-UHFFFAOYSA-N 1 2 481.048 5.332 1 0 JKAFLO Clc1ccc2cc(NCCNc3nc(NC4CCCCC4)nc(N4CCCCC4)[nH+]3)cnc2c1 ZINC000045350551 563191700 /nfs/dbraw/zinc/19/17/00/563191700.db2.gz DVQRZLGYDFUTOL-UHFFFAOYSA-N 1 2 481.048 5.332 1 0 JKAFLO Clc1ccc2cc(NCCNc3nc(NC4CCCCC4)[nH+]c(N4CCCCC4)n3)cnc2c1 ZINC000045350551 563191702 /nfs/dbraw/zinc/19/17/02/563191702.db2.gz DVQRZLGYDFUTOL-UHFFFAOYSA-N 1 2 481.048 5.332 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045356876 563192509 /nfs/dbraw/zinc/19/25/09/563192509.db2.gz DOVZOQYQXHNCCN-PMERELPUSA-N 1 2 496.054 6.546 1 0 JKAFLO COC(=O)[C@@H](Cc1c2ccccc2sc1-c1ccc(C(F)(F)F)cc1)[NH2+]Cc1ccccc1 ZINC000045386442 563194477 /nfs/dbraw/zinc/19/44/77/563194477.db2.gz USAJXYMNIJNZBP-JOCHJYFZSA-N 1 2 469.528 6.461 1 0 JKAFLO O=C(CN1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1)N(c1ccccc1)c1ccccc1 ZINC000045386070 563194513 /nfs/dbraw/zinc/19/45/13/563194513.db2.gz ROOQZCIZDJRFFY-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045389718 563194894 /nfs/dbraw/zinc/19/48/94/563194894.db2.gz UZBVUMAEAIQRKF-SSEXGKCCSA-N 1 2 496.054 6.546 1 0 JKAFLO COc1ccc(-c2ccc(OC)c3oc(C(=O)Nc4ccc(Cn5cc[nH+]c5)cc4)cc32)cc1 ZINC000045389935 563194995 /nfs/dbraw/zinc/19/49/95/563194995.db2.gz FNHXJHAYPYFJPU-UHFFFAOYSA-N 1 2 453.498 5.614 1 0 JKAFLO c1ccc2sc(NCCc3ccc(NC4=[NH+][C@H](C5CCCCC5)CCS4)cc3)nc2c1 ZINC000049032960 563198118 /nfs/dbraw/zinc/19/81/18/563198118.db2.gz GLVKAYKLNOEKGA-NRFANRHFSA-N 1 2 450.677 6.805 1 0 JKAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)cc[nH+]1 ZINC000049034978 563198581 /nfs/dbraw/zinc/19/85/81/563198581.db2.gz NOIUXDGFLGOPPS-AWEZNQCLSA-N 1 2 498.374 5.073 1 0 JKAFLO COc1cccc2c1[nH]c1c2c(OC)c[nH+]c1CC[C@H](OC)c1nccc2c3ccccc3[nH]c21 ZINC000049054095 563200343 /nfs/dbraw/zinc/20/03/43/563200343.db2.gz PWYKKQVFQMAMNL-QFIPXVFZSA-N 1 2 466.541 6.083 1 0 JKAFLO COc1cccc2c1[nH]c1c2c(OC)c[nH+]c1CC[C@@H](OC)c1nccc2c3ccccc3[nH]c21 ZINC000049054098 563200365 /nfs/dbraw/zinc/20/03/65/563200365.db2.gz PWYKKQVFQMAMNL-JOCHJYFZSA-N 1 2 466.541 6.083 1 0 JKAFLO C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CC[C@@H]3C=CC=C[C@@H]3C2)cc[nH+]1)c1ccccc1 ZINC000049087588 563201548 /nfs/dbraw/zinc/20/15/48/563201548.db2.gz MZDVFSSURVBLHN-UCGXPXSYSA-N 1 2 482.603 6.585 1 0 JKAFLO C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CC[C@H]3C=CC=C[C@H]3C2)cc[nH+]1)c1ccccc1 ZINC000049087597 563201624 /nfs/dbraw/zinc/20/16/24/563201624.db2.gz MZDVFSSURVBLHN-DFCKQENNSA-N 1 2 482.603 6.585 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C ZINC000049113717 563202701 /nfs/dbraw/zinc/20/27/01/563202701.db2.gz LMTYJQQFAMWXIK-NDEPHWFRSA-N 1 2 469.972 5.531 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccc(C)cc1)cc(=O)n2C ZINC000049115641 563202823 /nfs/dbraw/zinc/20/28/23/563202823.db2.gz NTMDDGNZOKIVIW-GDLZYMKVSA-N 1 2 483.999 5.839 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(F)c1)cc(=O)n2C ZINC000049115914 563202832 /nfs/dbraw/zinc/20/28/32/563202832.db2.gz WNXLHXSRRRMCDO-NDEPHWFRSA-N 1 2 487.962 5.670 1 0 JKAFLO O=C(Nc1ccc(Oc2ccc(-c3[nH]cc[nH+]3)cc2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 ZINC000049807850 563204255 /nfs/dbraw/zinc/20/42/55/563204255.db2.gz HZGOPLKOQUTGQG-UHFFFAOYSA-N 1 2 456.399 6.671 1 0 JKAFLO Cc1[nH+]ccc2c3ccc(OCc4c(F)c(F)c(F)c(F)c4F)cc3n(CCCc3ccccc3)c21 ZINC000049807967 563204280 /nfs/dbraw/zinc/20/42/80/563204280.db2.gz PMXNBRMPDOVNLC-UHFFFAOYSA-N 1 2 496.479 7.405 1 0 JKAFLO O=C(Nc1ccc(Oc2ccc(-c3[nH]cc[nH+]3)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000049807987 563204285 /nfs/dbraw/zinc/20/42/85/563204285.db2.gz KRLKBPUVXKJSBZ-UHFFFAOYSA-N 1 2 472.854 7.185 1 0 JKAFLO O=C(Nc1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1)c1ccccn1 ZINC000053276108 563205469 /nfs/dbraw/zinc/20/54/69/563205469.db2.gz NITSTTAMDWAHOS-HHHXNRCGSA-N 1 2 488.595 5.685 1 0 JKAFLO O=C(Nc1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1)c1ccccn1 ZINC000053276108 563205470 /nfs/dbraw/zinc/20/54/70/563205470.db2.gz NITSTTAMDWAHOS-HHHXNRCGSA-N 1 2 488.595 5.685 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@H+](Cc1cccn1-c1ccc(Cl)cn1)C2 ZINC000055271137 563206051 /nfs/dbraw/zinc/20/60/51/563206051.db2.gz KMPPMKUMOCKJEW-UHFFFAOYSA-N 1 2 489.000 5.903 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@@H+](Cc1cccn1-c1ccc(Cl)cn1)C2 ZINC000055271137 563206052 /nfs/dbraw/zinc/20/60/52/563206052.db2.gz KMPPMKUMOCKJEW-UHFFFAOYSA-N 1 2 489.000 5.903 1 0 JKAFLO Cc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n(C)c1-c1ccccc1 ZINC000058563882 563207405 /nfs/dbraw/zinc/20/74/05/563207405.db2.gz RIVNUODTPJBUDD-UHFFFAOYSA-N 1 2 485.459 5.168 1 0 JKAFLO CCCCC1=[NH+]C(Cl)=C(C(=O)OCC)[C@H](C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001533776 562920480 /nfs/dbraw/zinc/92/04/80/562920480.db2.gz FEYGOAFKJUAKSS-KRWDZBQOSA-N 1 2 493.011 5.340 1 0 JKAFLO Cc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C2CCCCCC2)c(C)[nH+]1 ZINC000001546385 562921059 /nfs/dbraw/zinc/92/10/59/562921059.db2.gz XBHQAUGSXPGHKS-UHFFFAOYSA-N 1 2 475.608 7.695 1 0 JKAFLO C=C1c2nc3ccccc3n2C=C(c2ccc(OC)cc2)N1c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000001658145 562922816 /nfs/dbraw/zinc/92/28/16/562922816.db2.gz LXORPZDNCDYNIX-UHFFFAOYSA-N 1 2 494.595 5.202 1 0 JKAFLO C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000001658146 562922819 /nfs/dbraw/zinc/92/28/19/562922819.db2.gz USGMCRSXSSPJHQ-UHFFFAOYSA-N 1 2 499.014 5.847 1 0 JKAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OCCF)ccc2[nH+]1 ZINC000002010351 562924581 /nfs/dbraw/zinc/92/45/81/562924581.db2.gz MKPLRVPHRDVIRY-UHFFFAOYSA-N 1 2 469.520 5.572 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000003821230 562929314 /nfs/dbraw/zinc/92/93/14/562929314.db2.gz WXISLNLULYAGJH-UHFFFAOYSA-N 1 2 467.569 5.504 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCC1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000003821230 562929315 /nfs/dbraw/zinc/92/93/15/562929315.db2.gz WXISLNLULYAGJH-UHFFFAOYSA-N 1 2 467.569 5.504 1 0 JKAFLO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000003955744 562930831 /nfs/dbraw/zinc/93/08/31/562930831.db2.gz BHVDLXGUSIFRSO-FQEVSTJZSA-N 1 2 457.418 5.252 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CC[C@@H](NC(C)=O)C3)c2)cc1C(F)(F)F ZINC000003965945 562931206 /nfs/dbraw/zinc/93/12/06/562931206.db2.gz ZBALKPBJFFDXAB-LJQANCHMSA-N 1 2 487.547 5.642 1 0 JKAFLO O=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475147 562933456 /nfs/dbraw/zinc/93/34/56/562933456.db2.gz ITBAGYWFZWAHMB-DEOSSOPVSA-N 1 2 489.591 5.173 1 0 aggregator JKAFLO O=C1[C@H]2C=CC=CC2=NC(=S)N1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475147 562933457 /nfs/dbraw/zinc/93/34/57/562933457.db2.gz ITBAGYWFZWAHMB-DEOSSOPVSA-N 1 2 489.591 5.173 1 0 aggregator JKAFLO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cncc(Br)c3)cc12 ZINC000008590763 562942741 /nfs/dbraw/zinc/94/27/41/562942741.db2.gz UDQKHEBXHQPQDR-UHFFFAOYSA-N 1 2 467.754 6.350 1 0 JKAFLO O=C(NCc1ccc(Cc2c[nH]c[nH+]2)cc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013439949 562962944 /nfs/dbraw/zinc/96/29/44/562962944.db2.gz HZFNEUHINYNBMT-UHFFFAOYSA-N 1 2 456.390 5.038 1 0 JKAFLO O=C(NCc1ccc(Cc2c[nH+]c[nH]2)cc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013439949 562962946 /nfs/dbraw/zinc/96/29/46/562962946.db2.gz HZFNEUHINYNBMT-UHFFFAOYSA-N 1 2 456.390 5.038 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)CCN1c1cccc(Cl)c1 ZINC000013440898 562963183 /nfs/dbraw/zinc/96/31/83/562963183.db2.gz XYYAXYGYXCQAEJ-UHFFFAOYSA-N 1 2 456.977 5.101 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@H+](Cc1ccccc1)C2)c1cccnc1 ZINC000013442725 562963715 /nfs/dbraw/zinc/96/37/15/562963715.db2.gz DTGQOGOXIKAPHK-UHFFFAOYSA-N 1 2 488.012 5.838 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@@H+](Cc1ccccc1)C2)c1cccnc1 ZINC000013442725 562963717 /nfs/dbraw/zinc/96/37/17/562963717.db2.gz DTGQOGOXIKAPHK-UHFFFAOYSA-N 1 2 488.012 5.838 1 0 JKAFLO CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1Cc1c[nH+]cn1C ZINC000013489399 562968668 /nfs/dbraw/zinc/96/86/68/562968668.db2.gz DAJAUHDJUTUWBT-JILBELABSA-N 1 2 488.676 6.562 1 0 JKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCc3ccc(Cl)c(Cl)c3)c2)[nH]1 ZINC000013524452 562971357 /nfs/dbraw/zinc/97/13/57/562971357.db2.gz OKGRQZVTGRLIKW-UHFFFAOYSA-N 1 2 459.377 6.919 1 0 JKAFLO C[C@@H](Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000013524470 562971362 /nfs/dbraw/zinc/97/13/62/562971362.db2.gz KMUBMDDTMBDGJK-HXUWFJFHSA-N 1 2 480.612 7.743 1 0 JKAFLO CC(/C=C/C1=C(C)[C@@H](n2cc[nH+]c2)CCC1(C)C)=C\C=C\C(C)=C/C(=O)Nc1ccc(O)cc1 ZINC000013586660 562976799 /nfs/dbraw/zinc/97/67/99/562976799.db2.gz JHEWGPADVYIQFU-BEUJEERJSA-N 1 2 457.618 6.910 1 0 JKAFLO CC(/C=C/C1=C(C)[C@H](n2cc[nH+]c2)CCC1(C)C)=C\C=C\C(C)=C/C(=O)Nc1ccc(O)cc1 ZINC000013586661 562976819 /nfs/dbraw/zinc/97/68/19/562976819.db2.gz JHEWGPADVYIQFU-JWKSPLEOSA-N 1 2 457.618 6.910 1 0 JKAFLO O=C(Cc1ccc(Oc2ccccc2)cc1)N[C@H]1CC[N@@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013586756 562976822 /nfs/dbraw/zinc/97/68/22/562976822.db2.gz NWNGSBUSKJXPGS-FQEVSTJZSA-N 1 2 455.385 5.719 1 0 JKAFLO O=C(Cc1ccc(Oc2ccccc2)cc1)N[C@H]1CC[N@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013586756 562976824 /nfs/dbraw/zinc/97/68/24/562976824.db2.gz NWNGSBUSKJXPGS-FQEVSTJZSA-N 1 2 455.385 5.719 1 0 JKAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)cc(-c3cccc(Cl)c3)c2c1 ZINC000013587826 562977425 /nfs/dbraw/zinc/97/74/25/562977425.db2.gz YLWZTUJNSOKAOC-AREMUKBSSA-N 1 2 476.363 5.520 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4c(F)cccc4F)cc3)c2cc1OC ZINC000013610133 562979217 /nfs/dbraw/zinc/97/92/17/562979217.db2.gz CYVPXDNOIYCAAV-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)c2cc1OC ZINC000013610137 562979220 /nfs/dbraw/zinc/97/92/20/562979220.db2.gz HJSPWWLBAHRSAY-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)c2cc1OC ZINC000013610130 562979264 /nfs/dbraw/zinc/97/92/64/562979264.db2.gz LBAQJHGPPPQHFJ-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC ZINC000013610166 562979318 /nfs/dbraw/zinc/97/93/18/562979318.db2.gz XPTCORXIXMSWEG-UHFFFAOYSA-N 1 2 485.874 6.620 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000013612704 562979555 /nfs/dbraw/zinc/97/95/55/562979555.db2.gz PLMVJLXENUIWLZ-UHFFFAOYSA-N 1 2 491.975 5.692 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000013612698 562979580 /nfs/dbraw/zinc/97/95/80/562979580.db2.gz XIFZMBNDCRRWBC-UHFFFAOYSA-N 1 2 457.530 5.039 1 0 JKAFLO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671971 562982630 /nfs/dbraw/zinc/98/26/30/562982630.db2.gz LVJCVDSXJBWGMI-UHFFFAOYSA-N 1 2 459.468 5.450 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)C4CCCCC4)cc3)c2cc1OC ZINC000013684361 562984313 /nfs/dbraw/zinc/98/43/13/562984313.db2.gz UNMJHOVRTAPNDI-UHFFFAOYSA-N 1 2 465.575 5.438 1 0 JKAFLO Nc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000013686032 562984378 /nfs/dbraw/zinc/98/43/78/562984378.db2.gz MGHLQXSUSIVMRA-UHFFFAOYSA-N 1 2 462.557 5.185 1 0 JKAFLO CCCCc1[nH+]c2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013732068 562985309 /nfs/dbraw/zinc/98/53/09/562985309.db2.gz BZCOMIFWYBGIRV-UHFFFAOYSA-N 1 2 494.603 5.368 1 0 JKAFLO Cc1c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742588 562987465 /nfs/dbraw/zinc/98/74/65/562987465.db2.gz LFCLSERTOMWFRI-UHFFFAOYSA-N 1 2 477.402 5.429 1 0 JKAFLO O=C(N1CCCc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803088 562994623 /nfs/dbraw/zinc/99/46/23/562994623.db2.gz WFBIQNUGAUSIHV-UHFFFAOYSA-N 1 2 463.585 5.472 1 0 JKAFLO O=C(N1CCCc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803088 562994624 /nfs/dbraw/zinc/99/46/24/562994624.db2.gz WFBIQNUGAUSIHV-UHFFFAOYSA-N 1 2 463.585 5.472 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccncc3)cc2C1 ZINC000013803055 562994681 /nfs/dbraw/zinc/99/46/81/562994681.db2.gz OGFVSNCCXCEFAM-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccncc3)cc2C1 ZINC000013803055 562994682 /nfs/dbraw/zinc/99/46/82/562994682.db2.gz OGFVSNCCXCEFAM-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccc2ccccc2c1 ZINC000013813409 562995956 /nfs/dbraw/zinc/99/59/56/562995956.db2.gz LAYFGONHHCIWDG-VWLOTQADSA-N 1 2 489.417 5.305 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccc2ccccc2c1 ZINC000013813409 562995958 /nfs/dbraw/zinc/99/59/58/562995958.db2.gz LAYFGONHHCIWDG-VWLOTQADSA-N 1 2 489.417 5.305 1 0 JKAFLO O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)NCCCn1cc[nH+]c1 ZINC000013814804 562996228 /nfs/dbraw/zinc/99/62/28/562996228.db2.gz UALAAHUIAHKLHD-XVNBXDOJSA-N 1 2 466.821 6.214 1 0 JKAFLO CCCCc1nn2c([nH+]c(C)c2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825701 562998391 /nfs/dbraw/zinc/99/83/91/562998391.db2.gz XANOKPYGQMQAQH-UHFFFAOYSA-N 1 2 488.599 5.744 1 0 JKAFLO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCn1cc[nH+]c1 ZINC000013863468 563003463 /nfs/dbraw/zinc/00/34/63/563003463.db2.gz QSFOYCZPHALXMC-LOSJGSFVSA-N 1 2 490.648 5.602 1 0 JKAFLO CCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(C3CC3)[nH+]c2-c2ccc(OC)cc2)cc1 ZINC000014978199 563010814 /nfs/dbraw/zinc/01/08/14/563010814.db2.gz SXISIULWCHSXDG-UHFFFAOYSA-N 1 2 467.635 5.216 1 0 JKAFLO Cc1[nH+]c2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2cc(Cl)c(N)c(Cl)c2)cs1 ZINC000015924844 563011787 /nfs/dbraw/zinc/01/17/87/563011787.db2.gz LBTPRQJUJIDSGR-UHFFFAOYSA-N 1 2 486.350 6.488 3 0 JKAFLO COc1ccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925535 563017627 /nfs/dbraw/zinc/01/76/27/563017627.db2.gz SUPURMVBOPJGOE-NSCUHMNNSA-N 1 2 478.583 5.410 1 0 JKAFLO O[C@H](COc1cccc2ncccc21)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934404 563018752 /nfs/dbraw/zinc/01/87/52/563018752.db2.gz WGNDBFMIYKCGFI-SVEHJYQDSA-N 1 2 488.031 5.035 1 0 JKAFLO CCC(=O)[C@@H](Nc1ccc(Cl)cc1)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025976029 563020740 /nfs/dbraw/zinc/02/07/40/563020740.db2.gz XAQPOFUAMZOHGZ-CTNGQTDRSA-N 1 2 451.785 5.592 1 0 JKAFLO S=C(Nc1ccc(Cl)cc1Cl)O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025978739 563020880 /nfs/dbraw/zinc/02/08/80/563020880.db2.gz QPVZQYVVFFACKF-QGZVFWFLSA-N 1 2 461.201 6.652 1 0 JKAFLO COc1ccc(COCCN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026654097 563032297 /nfs/dbraw/zinc/03/22/97/563032297.db2.gz YFTBFFODFMNIQB-HHHXNRCGSA-N 1 2 451.010 5.272 1 0 JKAFLO Clc1ccc([C@@H](c2ccccc2)[NH+]2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 ZINC000026656503 563032389 /nfs/dbraw/zinc/03/23/89/563032389.db2.gz WZFSSTXCBYHVJH-SSEXGKCCSA-N 1 2 471.044 6.417 1 0 JKAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672464 563033417 /nfs/dbraw/zinc/03/34/17/563033417.db2.gz PNMQIZPYVCFGFE-FCHUYYIVSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672464 563033418 /nfs/dbraw/zinc/03/34/18/563033418.db2.gz PNMQIZPYVCFGFE-FCHUYYIVSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672459 563033432 /nfs/dbraw/zinc/03/34/32/563033432.db2.gz PNMQIZPYVCFGFE-FGZHOGPDSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672459 563033433 /nfs/dbraw/zinc/03/34/33/563033433.db2.gz PNMQIZPYVCFGFE-FGZHOGPDSA-N 1 2 490.688 6.981 1 0 JKAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)c1cccc(Br)c1 ZINC000026751550 563035253 /nfs/dbraw/zinc/03/52/53/563035253.db2.gz XYADNEJPQUBRTJ-UHFFFAOYSA-N 1 2 456.343 6.073 1 0 JKAFLO O[C@@H](C[N@H+](Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000027309949 563042550 /nfs/dbraw/zinc/04/25/50/563042550.db2.gz UUHFQOLFJDRABV-QFIPXVFZSA-N 1 2 485.424 6.303 1 0 JKAFLO O[C@@H](C[N@@H+](Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F ZINC000027309949 563042551 /nfs/dbraw/zinc/04/25/51/563042551.db2.gz UUHFQOLFJDRABV-QFIPXVFZSA-N 1 2 485.424 6.303 1 0 JKAFLO Cc1cc(-c2c(F)cc3c(c2F)n(C2CC2)cc/c3=[NH+]\Sc2ccc(Cl)cc2)cc(C)n1 ZINC000027329789 563043127 /nfs/dbraw/zinc/04/31/27/563043127.db2.gz JLHCIZNGVMBVEQ-JBASAIQMSA-N 1 2 467.972 7.195 1 0 JKAFLO CCCCC1=[NH+]C(Cl)=C(C(=O)OCC)[C@@H](C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000027526574 563045593 /nfs/dbraw/zinc/04/55/93/563045593.db2.gz FEYGOAFKJUAKSS-QGZVFWFLSA-N 1 2 493.011 5.340 1 0 JKAFLO O=C([O-])[C@@H](CCCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000027736610 563050853 /nfs/dbraw/zinc/05/08/53/563050853.db2.gz SFTPLGWSWFPMIU-OAQYLSRUSA-N 1 2 469.372 6.237 1 0 JKAFLO CC(C)(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1 ZINC000027993626 563054083 /nfs/dbraw/zinc/05/40/83/563054083.db2.gz ZNGBFAOFMLQVNQ-SANMLTNESA-N 1 2 460.021 5.045 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000028118519 563056740 /nfs/dbraw/zinc/05/67/40/563056740.db2.gz XKTPZFPCEZCQDX-UHFFFAOYSA-N 1 2 475.520 5.178 1 0 JKAFLO CCCC(CCC)N1CC[C@H]2CN(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3nc(C)[nH+]c1c32 ZINC000028119049 563056802 /nfs/dbraw/zinc/05/68/02/563056802.db2.gz CCSJMVKIJVWCFF-HNNXBMFYSA-N 1 2 486.504 7.237 1 0 JKAFLO CCCC(CCC)N1C[C@@H]2CCN(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3nc(C)[nH+]c1c32 ZINC000028122551 563056829 /nfs/dbraw/zinc/05/68/29/563056829.db2.gz IXLVEZSJEWZGBG-HNNXBMFYSA-N 1 2 486.504 7.237 1 0 JKAFLO CC(C)COC(=O)N[C@@]1(C(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)cc2)CCc2ccccc2C1 ZINC000028355450 563061294 /nfs/dbraw/zinc/06/12/94/563061294.db2.gz BTYYGEMIYIXZCY-PMERELPUSA-N 1 2 493.692 6.053 1 0 JKAFLO Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(c4ccccc4)c4ccccc4)cc3)CC2)c1 ZINC000028370682 563062271 /nfs/dbraw/zinc/06/22/71/563062271.db2.gz NZNYRZNCHUMSCE-UHFFFAOYSA-N 1 2 475.636 5.936 1 0 JKAFLO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c1 ZINC000028521405 563066402 /nfs/dbraw/zinc/06/64/02/563066402.db2.gz NNRUHRCMXVRSMN-LVXARBLLSA-N 1 2 472.633 5.137 1 0 JKAFLO Brc1cnc(Nc2ccc3[nH]c[nH+]c3c2)nc1Nc1ccc(Oc2cccnc2)cc1 ZINC000028522960 563066609 /nfs/dbraw/zinc/06/66/09/563066609.db2.gz WKNGYYLEHWNGGI-UHFFFAOYSA-N 1 2 474.322 5.790 1 0 JKAFLO CCCC[C@@H]1Sc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530626 563068786 /nfs/dbraw/zinc/06/87/86/563068786.db2.gz HVWQIRXLMKSGDE-GGAORHGYSA-N 1 2 484.021 5.762 1 0 JKAFLO CCCC[C@H]1Oc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530775 563068878 /nfs/dbraw/zinc/06/88/78/563068878.db2.gz SHDNPMOOETUSNS-PKTZIBPZSA-N 1 2 467.953 5.049 1 0 JKAFLO CCCC[C@H]1Oc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530771 563068886 /nfs/dbraw/zinc/06/88/86/563068886.db2.gz SHDNPMOOETUSNS-DHIUTWEWSA-N 1 2 467.953 5.049 1 0 JKAFLO COc1cccc(NC(=O)N2CCC(c3[nH+]ccn3Cc3ccccc3)(c3ccccc3)CC2)c1 ZINC000028565648 563069501 /nfs/dbraw/zinc/06/95/01/563069501.db2.gz ULHDFAFWLQVMGO-UHFFFAOYSA-N 1 2 466.585 5.554 1 0 JKAFLO CCOc1ccc(C(=O)Nc2ccc(-c3[nH]c4cc(OC)c(OC)cc4[nH+]3)cc2)cc1Br ZINC000028566173 563069559 /nfs/dbraw/zinc/06/95/59/563069559.db2.gz MTUNULUOUZRCJD-UHFFFAOYSA-N 1 2 496.361 5.661 1 0 JKAFLO COc1cc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)oc2c(-c2cccc(C[NH3+])c2)c1 ZINC000028572195 563071235 /nfs/dbraw/zinc/07/12/35/563071235.db2.gz DGHVDGRVOVHJGL-UHFFFAOYSA-N 1 2 478.357 5.070 1 0 JKAFLO Cc1cnc(C[NH2+]Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)cn1 ZINC000028714094 563077490 /nfs/dbraw/zinc/07/74/90/563077490.db2.gz WZEQQBUDSLBCJT-UHFFFAOYSA-N 1 2 459.553 5.409 1 0 JKAFLO Cc1cnc(C[NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(-c3ccc(O)cc3)cc2)cn1 ZINC000028714094 563077492 /nfs/dbraw/zinc/07/74/92/563077492.db2.gz WZEQQBUDSLBCJT-UHFFFAOYSA-N 1 2 459.553 5.409 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028766915 563078726 /nfs/dbraw/zinc/07/87/26/563078726.db2.gz ZVHUTQWXBDROQY-BVAGGSTKSA-N 1 2 465.380 6.368 1 0 JKAFLO Brc1ccc([C@@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)cc1 ZINC000028768265 563078871 /nfs/dbraw/zinc/07/88/71/563078871.db2.gz OEWVPNAJACDDFG-RBUKOAKNSA-N 1 2 464.157 5.049 1 0 JKAFLO Brc1ccc([C@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)cc1 ZINC000028768267 563078932 /nfs/dbraw/zinc/07/89/32/563078932.db2.gz OEWVPNAJACDDFG-RTBURBONSA-N 1 2 464.157 5.049 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768515 563078953 /nfs/dbraw/zinc/07/89/53/563078953.db2.gz FOEUMZMKNXQZRU-MOPGFXCFSA-N 1 2 454.151 5.594 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](CCc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028768447 563078993 /nfs/dbraw/zinc/07/89/93/563078993.db2.gz AXKSQIQFNQEZRZ-SHQCIBLASA-N 1 2 479.407 6.758 1 0 JKAFLO Cc1nc(-c2ccc(C)cc2)[nH]c1C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000028768465 563079025 /nfs/dbraw/zinc/07/90/25/563079025.db2.gz UTAPECZVVFKYMR-UHFFFAOYSA-N 1 2 472.583 5.879 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2cccc(Cl)c2Cl)cc1 ZINC000028820388 563080618 /nfs/dbraw/zinc/08/06/18/563080618.db2.gz XHTRMTUCALWREO-SANMLTNESA-N 1 2 491.422 5.794 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2cccc(Cl)c2Cl)cc1 ZINC000028820389 563080662 /nfs/dbraw/zinc/08/06/62/563080662.db2.gz XHTRMTUCALWREO-AREMUKBSSA-N 1 2 491.422 5.794 1 0 JKAFLO Fc1ccc(-c2nn3c(cccc3NC3CCCC3)c2-c2ccc(NC3CCCC3)[nH+]c2)cc1 ZINC000028890356 563085119 /nfs/dbraw/zinc/08/51/19/563085119.db2.gz BFCKAWHWIMGNST-UHFFFAOYSA-N 1 2 455.581 6.911 1 0 JKAFLO O=C([O-])CCNc1cc(-c2ccc(-c3ccccc3C[NH+]3CCOCC3)cc2)[nH+]c2ccccc12 ZINC000028897270 563085778 /nfs/dbraw/zinc/08/57/78/563085778.db2.gz SGBOPYBUOHTKHK-UHFFFAOYSA-N 1 2 467.569 5.288 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952703 563087640 /nfs/dbraw/zinc/08/76/40/563087640.db2.gz VWNBOAKPBRKOBS-UHFFFAOYSA-N 1 2 481.596 5.894 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952703 563087642 /nfs/dbraw/zinc/08/76/42/563087642.db2.gz VWNBOAKPBRKOBS-UHFFFAOYSA-N 1 2 481.596 5.894 1 0 JKAFLO CN(CCOc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1cccc[nH+]1 ZINC000029046103 563092442 /nfs/dbraw/zinc/09/24/42/563092442.db2.gz SEQGGXDOVOICFS-UHFFFAOYSA-N 1 2 454.559 5.407 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@@H]1CCCc2[nH+]c(-c3ccccc3-c3ccccc3)cc(OC)c21 ZINC000029053599 563093257 /nfs/dbraw/zinc/09/32/57/563093257.db2.gz NEAGSUMDXYRQCY-JGCGQSQUSA-N 1 2 484.643 8.481 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@@H]1CCCc2[nH+]c(-c3c(C)cc(OC)cc3C)cc(OC)c21 ZINC000029054017 563093347 /nfs/dbraw/zinc/09/33/47/563093347.db2.gz WEOGYMUCKHNUPQ-MUUNZHRXSA-N 1 2 466.625 7.440 1 0 JKAFLO Cn1c(-c2ccccc2C(F)(F)F)c[nH+]c1C12CCC(c3nc(-c4ccc(F)cc4)n[nH]3)(CC1)CC2 ZINC000029126466 563095174 /nfs/dbraw/zinc/09/51/74/563095174.db2.gz UAXCWJFNZPJHSI-UHFFFAOYSA-N 1 2 495.524 6.574 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@@H](C)c3ccccc3)c2cc1OC ZINC000029134268 563097804 /nfs/dbraw/zinc/09/78/04/563097804.db2.gz DJNWXYTWORPJNI-SFHVURJKSA-N 1 2 485.540 5.714 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(C)cc3)c2cc1OC ZINC000029134479 563097875 /nfs/dbraw/zinc/09/78/75/563097875.db2.gz YULUVWHIOGBTPX-UHFFFAOYSA-N 1 2 471.513 5.784 1 0 JKAFLO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc([C@H](c3cccc(Cl)c3)n3ccnc3)cc2)CC1 ZINC000029135355 563098122 /nfs/dbraw/zinc/09/81/22/563098122.db2.gz BNLOSRQXYNQANU-XMMPIXPASA-N 1 2 467.013 5.227 1 0 JKAFLO CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc([C@@H](c3cccc(Cl)c3)n3ccnc3)cc2)CC1 ZINC000029135353 563098144 /nfs/dbraw/zinc/09/81/44/563098144.db2.gz BNLOSRQXYNQANU-DEOSSOPVSA-N 1 2 467.013 5.227 1 0 JKAFLO COc1ccc([C@H]2CC[C@H](OCc3ccc(Cn4c(C)[nH+]c5ccccc54)cc3)O2)cc1OC ZINC000029313162 563099867 /nfs/dbraw/zinc/09/98/67/563099867.db2.gz MVRRGYZBJXBPFE-LEAFIULHSA-N 1 2 458.558 5.805 1 0 JKAFLO COc1ccc([C@@H]2CC[C@@H](OCc3ccc(Cn4c(C)[nH+]c5ccccc54)cc3)O2)cc1OC ZINC000029313088 563099892 /nfs/dbraw/zinc/09/98/92/563099892.db2.gz MVRRGYZBJXBPFE-LSYYVWMOSA-N 1 2 458.558 5.805 1 0 JKAFLO COc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2ccc[nH+]c2C)c2ccc(OC)cc2)cc1 ZINC000029484812 563105522 /nfs/dbraw/zinc/10/55/22/563105522.db2.gz UFAWSQABWCUAFQ-FXDWHETJSA-N 1 2 470.613 5.923 1 0 JKAFLO Clc1ccc([C@@H](CCCOc2ccccc2Br)Cn2cc[nH+]c2)c(Cl)c1 ZINC000033493852 563110603 /nfs/dbraw/zinc/11/06/03/563110603.db2.gz ZGMJMWVNQQBUJX-HNNXBMFYSA-N 1 2 454.195 6.595 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000034177073 563112418 /nfs/dbraw/zinc/11/24/18/563112418.db2.gz IARAKTOMNMLDLY-YTTGMZPUSA-N 1 2 495.066 6.796 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000034247184 563112730 /nfs/dbraw/zinc/11/27/30/563112730.db2.gz VMAFRKXSCVNFRK-UHFFFAOYSA-N 1 2 473.576 6.664 1 0 JKAFLO Nc1nc(NCCCCCCCCNS(=O)(=O)c2cccc3ccccc32)[nH+]c2ccccc12 ZINC000034802018 563115982 /nfs/dbraw/zinc/11/59/82/563115982.db2.gz SHFJSPQAKXBQMD-UHFFFAOYSA-N 1 2 477.634 5.096 1 0 JKAFLO Cc1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000034802753 563116203 /nfs/dbraw/zinc/11/62/03/563116203.db2.gz JDFGIOCJMJJUNK-UHFFFAOYSA-N 1 2 497.628 6.061 1 0 JKAFLO Cc1ccc(C2=[NH+][C@@H](c3ccc(F)cc3)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1F ZINC000035880058 563120992 /nfs/dbraw/zinc/12/09/92/563120992.db2.gz AUZZJWUIAZQEBQ-DEOSSOPVSA-N 1 2 457.484 5.153 1 0 JKAFLO C[C@H](Oc1cc(-c2cnn(C3CCOCC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035934742 563121326 /nfs/dbraw/zinc/12/13/26/563121326.db2.gz VRFBKBFDZDKNBO-LBPRGKRZSA-N 1 2 451.329 5.465 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000035985678 563121778 /nfs/dbraw/zinc/12/17/78/563121778.db2.gz YZBMBXSAQFTDCP-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO C[N@H+](Cc1nnc[nH]1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324238 563125766 /nfs/dbraw/zinc/12/57/66/563125766.db2.gz UCWYYDBINVOBHN-URVUXULASA-N 1 2 498.471 5.806 1 0 JKAFLO C[N@@H+](Cc1nnc[nH]1)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324238 563125767 /nfs/dbraw/zinc/12/57/67/563125767.db2.gz UCWYYDBINVOBHN-URVUXULASA-N 1 2 498.471 5.806 1 0 JKAFLO CSCc1ccc(CN2C(=O)N(CCCn3cc[nH+]c3)C(=O)[C@]2(C)c2cccc3ccccc32)cc1 ZINC000036330413 563126013 /nfs/dbraw/zinc/12/60/13/563126013.db2.gz FOAZKKVMCXADMU-LJAQVGFWSA-N 1 2 498.652 5.669 1 0 JKAFLO O=C1[C@@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCc4ccccc4C3)c2N1Cc1ccc(Cl)cc1 ZINC000036382398 563128049 /nfs/dbraw/zinc/12/80/49/563128049.db2.gz RDZQYIXINFQISV-RUZDIDTESA-N 1 2 496.014 5.263 3 0 JKAFLO COc1ccc(-c2c3cc(-c4ccc(N(C)C)[nH+]c4)ccc3n(C)c2-c2cc(OC)cc(OC)c2)cc1 ZINC000036388841 563129676 /nfs/dbraw/zinc/12/96/76/563129676.db2.gz XDNOSOOUQSKDRE-UHFFFAOYSA-N 1 2 493.607 6.666 3 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(-c4c(C)nc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC ZINC000036488963 563130634 /nfs/dbraw/zinc/13/06/34/563130634.db2.gz LNXBIINVDNXZNZ-UHFFFAOYSA-N 1 2 497.526 5.833 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000038254821 563133571 /nfs/dbraw/zinc/13/35/71/563133571.db2.gz IHGJFCQIUZBLLX-UHFFFAOYSA-N 1 2 453.933 6.083 1 0 JKAFLO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCn3cc[nH+]c3)c1cc2-c1c(Cl)cccc1Cl ZINC000040379660 563137312 /nfs/dbraw/zinc/13/73/12/563137312.db2.gz PNTYTKGROPLTAM-UHFFFAOYSA-N 1 2 491.334 5.254 1 0 JKAFLO CC1(C)C[C@@]2(C[N@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000040392837 563138138 /nfs/dbraw/zinc/13/81/38/563138138.db2.gz NWMARDZCSODKRZ-OAQYLSRUSA-N 1 2 470.329 5.757 1 0 JKAFLO CC1(C)C[C@@]2(C[N@@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000040392837 563138140 /nfs/dbraw/zinc/13/81/40/563138140.db2.gz NWMARDZCSODKRZ-OAQYLSRUSA-N 1 2 470.329 5.757 1 0 JKAFLO FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)nc1 ZINC000040402709 563139654 /nfs/dbraw/zinc/13/96/54/563139654.db2.gz QJIXKBNNYAEGKH-PZJWPPBQSA-N 1 2 483.943 5.487 1 0 in-vitro JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1 ZINC000040403085 563139732 /nfs/dbraw/zinc/13/97/32/563139732.db2.gz KIUWJSGTERNDEJ-FGZHOGPDSA-N 1 2 477.786 5.123 1 0 JKAFLO COc1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1ccccc1 ZINC000040424431 563142829 /nfs/dbraw/zinc/14/28/29/563142829.db2.gz NCOVJSNPJPTUIE-UHFFFAOYSA-N 1 2 460.581 6.468 1 0 JKAFLO COc1ccc(C[C@@H]2CN3C(=[NH+]C[C@H]3C3CCCCC3)N2CCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000040428707 563143125 /nfs/dbraw/zinc/14/31/25/563143125.db2.gz CIHXHDGIVIGQQQ-FLADXYOMSA-N 1 2 475.721 6.149 1 0 JKAFLO Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)[nH+]1 ZINC000040428696 563143152 /nfs/dbraw/zinc/14/31/52/563143152.db2.gz KFHSELJFIFOKEY-UHFFFAOYSA-N 1 2 478.427 6.630 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2-c2ccccc2)cc1-c1ccccc1 ZINC000040429880 563143463 /nfs/dbraw/zinc/14/34/63/563143463.db2.gz QQTHBHMIIXPWRY-UHFFFAOYSA-N 1 2 473.576 6.664 1 0 JKAFLO CCCCN1C(c2ccc(O)cc2)[N@@H+](CCCC)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1 ZINC000040519887 563145103 /nfs/dbraw/zinc/14/51/03/563145103.db2.gz MGRUMKDPYYICMD-NSOVKSMOSA-N 1 2 460.618 6.502 1 0 JKAFLO CCCCN1C(c2ccc(O)cc2)[N@H+](CCCC)[C@@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1 ZINC000040519887 563145104 /nfs/dbraw/zinc/14/51/04/563145104.db2.gz MGRUMKDPYYICMD-NSOVKSMOSA-N 1 2 460.618 6.502 1 0 JKAFLO Cn1c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH+]c1N1CCCC1 ZINC000040567993 563146215 /nfs/dbraw/zinc/14/62/15/563146215.db2.gz HZSQILVFLHRBJH-UHFFFAOYSA-N 1 2 461.978 5.255 1 0 JKAFLO CCCn1c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH+]c1N(C)C ZINC000040764304 563148266 /nfs/dbraw/zinc/14/82/66/563148266.db2.gz FZOVBXPXMLCZQB-UHFFFAOYSA-N 1 2 463.994 5.593 1 0 JKAFLO COc1ccccc1Nc1cccc2cc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)ccc21 ZINC000040864048 563150651 /nfs/dbraw/zinc/15/06/51/563150651.db2.gz NDZVXPQPJNKPJT-UHFFFAOYSA-N 1 2 452.510 6.950 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(NC[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040933565 563156876 /nfs/dbraw/zinc/15/68/76/563156876.db2.gz BYIAYENVBGBGEU-MRXNPFEDSA-N 1 2 468.548 7.095 1 0 JKAFLO CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC[NH+]1CCOCC1 ZINC000040952069 563159827 /nfs/dbraw/zinc/15/98/27/563159827.db2.gz MYAXIGMVLGBAPJ-QFIPXVFZSA-N 1 2 498.636 5.498 1 0 JKAFLO c1[nH+]cn(Cc2ccc(-c3ccccc3)cc2)c1CNc1ccc(-c2ccccc2)c(-c2ccccc2)c1 ZINC000040974064 563161654 /nfs/dbraw/zinc/16/16/54/563161654.db2.gz ATGURKONDCQYPU-UHFFFAOYSA-N 1 2 491.638 8.545 1 0 JKAFLO C[C@H](Nc1cc(NC2CCCC2)[nH+]cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043013261 563164253 /nfs/dbraw/zinc/16/42/53/563164253.db2.gz PKEICHNUKAMOST-GAJHUEQPSA-N 1 2 499.884 7.074 1 0 JKAFLO C[C@H](Nc1cc(NC2CCCC2)nc[nH+]1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043013261 563164254 /nfs/dbraw/zinc/16/42/54/563164254.db2.gz PKEICHNUKAMOST-GAJHUEQPSA-N 1 2 499.884 7.074 1 0 JKAFLO CCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc[nH+]1 ZINC000043013547 563164343 /nfs/dbraw/zinc/16/43/43/563164343.db2.gz HSJPGNLMRGVGIN-HRAATJIYSA-N 1 2 473.846 6.541 1 0 JKAFLO CCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)[nH+]cn1 ZINC000043013547 563164344 /nfs/dbraw/zinc/16/43/44/563164344.db2.gz HSJPGNLMRGVGIN-HRAATJIYSA-N 1 2 473.846 6.541 1 0 JKAFLO COc1cc(/C=C/c2nc3n(n2)CCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000043171179 563168153 /nfs/dbraw/zinc/16/81/53/563168153.db2.gz PUSRVRWCIBTGIV-JHTBKMLMSA-N 1 2 465.479 5.294 1 0 JKAFLO c1cc(-c2ccc(C[NH2+]Cc3cnn(-c4ccccc4)n3)cc2)sc1-c1nc2ccccc2[nH]1 ZINC000045167996 563173397 /nfs/dbraw/zinc/17/33/97/563173397.db2.gz JLRJEYZERJVBSB-UHFFFAOYSA-N 1 2 462.582 5.829 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3cccc(SC)c3)n([C@@H](C)C(C)C)c2c1 ZINC000045188124 563174700 /nfs/dbraw/zinc/17/47/00/563174700.db2.gz JYHFAFLLHCVVRI-SJORKVTESA-N 1 2 460.669 5.796 1 0 JKAFLO CC(=O)Nc1ccc(C[N@@H+]2Cc3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C2)s1 ZINC000045188702 563174941 /nfs/dbraw/zinc/17/49/41/563174941.db2.gz PNEZFILAFIJXJU-UHFFFAOYSA-N 1 2 498.608 6.659 1 0 JKAFLO CC(=O)Nc1ccc(C[N@H+]2Cc3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C2)s1 ZINC000045188702 563174943 /nfs/dbraw/zinc/17/49/43/563174943.db2.gz PNEZFILAFIJXJU-UHFFFAOYSA-N 1 2 498.608 6.659 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@H](C)C(C)C)c2c1 ZINC000045192097 563176149 /nfs/dbraw/zinc/17/61/49/563176149.db2.gz RMTFVQFRECCEER-DLBZAZTESA-N 1 2 463.047 6.036 1 0 JKAFLO CC(C)(C)CCNc1c2cccc(C(F)(F)F)c2[nH+]cc1C1N=NC(=S)N1Cc1ccccc1 ZINC000045256034 563182732 /nfs/dbraw/zinc/18/27/32/563182732.db2.gz KBYMMRLFHUSQMR-UHFFFAOYSA-N 1 2 485.579 6.697 1 0 JKAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Nc2cccc3ccccc32)C1 ZINC000045261603 563183261 /nfs/dbraw/zinc/18/32/61/563183261.db2.gz PAKITLSAGWEJME-IFMALSPDSA-N 1 2 491.599 5.713 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1 ZINC000045285875 563183896 /nfs/dbraw/zinc/18/38/96/563183896.db2.gz BETLOJLNXAUJQJ-ADCSMLMYSA-N 1 2 479.407 6.286 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc(Cl)cc1 ZINC000045285875 563183898 /nfs/dbraw/zinc/18/38/98/563183898.db2.gz BETLOJLNXAUJQJ-ADCSMLMYSA-N 1 2 479.407 6.286 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@@]2(C1)ON(c1ccccc1)[C@H](c1ccccc1)[C@@H]2c1ccccc1 ZINC000045300620 563185568 /nfs/dbraw/zinc/18/55/68/563185568.db2.gz DESXTNMKVHYOKR-XGNGOHRNSA-N 1 2 488.631 6.738 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@@]2(C1)ON(c1ccccc1)[C@H](c1ccccc1)[C@@H]2c1ccccc1 ZINC000045300620 563185569 /nfs/dbraw/zinc/18/55/69/563185569.db2.gz DESXTNMKVHYOKR-XGNGOHRNSA-N 1 2 488.631 6.738 1 0 JKAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)C1 ZINC000045316145 563187447 /nfs/dbraw/zinc/18/74/47/563187447.db2.gz UFCQQICDUVMVOA-OFNKIYASSA-N 1 2 491.599 5.713 1 0 JKAFLO O=C(Nc1cccc(CN2CC[NH+](Cc3cccc(O)c3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045324893 563189268 /nfs/dbraw/zinc/18/92/68/563189268.db2.gz IHXKJOKKWYPEJA-UHFFFAOYSA-N 1 2 470.400 5.269 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045389714 563194919 /nfs/dbraw/zinc/19/49/19/563194919.db2.gz UZBVUMAEAIQRKF-PMERELPUSA-N 1 2 496.054 6.546 1 0 JKAFLO COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@H](C)c3ccccc3)c2)[nH]1 ZINC000045498812 563196281 /nfs/dbraw/zinc/19/62/81/563196281.db2.gz ACMGPDQAZWGVDG-MRXNPFEDSA-N 1 2 462.550 5.716 1 0 JKAFLO FC(F)(F)c1ccc2[nH+]c(Nc3ccc(CCNc4ncnc5ccsc54)nc3)[nH]c2c1 ZINC000049034531 563198449 /nfs/dbraw/zinc/19/84/49/563198449.db2.gz KGMMJCMTTLXJLR-UHFFFAOYSA-N 1 2 455.469 5.380 1 0 JKAFLO O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000049049980 563199810 /nfs/dbraw/zinc/19/98/10/563199810.db2.gz HQRVILVXQIGODC-RMKNXTFCSA-N 1 2 488.622 6.515 1 0 JKAFLO Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049053358 563200306 /nfs/dbraw/zinc/20/03/06/563200306.db2.gz OYFMIXVMTCYDNY-UHFFFAOYSA-N 1 2 477.572 5.825 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1c(C)cccc1C)cc(=O)n2C ZINC000049069008 563201014 /nfs/dbraw/zinc/20/10/14/563201014.db2.gz LPYAGNGLYCIFAR-PMERELPUSA-N 1 2 498.026 6.148 1 0 JKAFLO Nc1nc2[nH]c(Cc3ccc(Cl)cc3Cl)cc2c(Nc2ccc(C(F)(F)F)c(F)c2)[nH+]1 ZINC000049071607 563201370 /nfs/dbraw/zinc/20/13/70/563201370.db2.gz AGRZDXRWPOUZPR-UHFFFAOYSA-N 1 2 470.257 6.339 1 0 JKAFLO C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)cc[nH+]1)c1ccccc1 ZINC000049071521 563201391 /nfs/dbraw/zinc/20/13/91/563201391.db2.gz DQAVYEIGBFVCTI-QFIPXVFZSA-N 1 2 475.567 7.394 1 0 JKAFLO CC1(C)Cc2[nH+]c(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1 ZINC000049089308 563201878 /nfs/dbraw/zinc/20/18/78/563201878.db2.gz BBGDZXUCEYOTHB-VWLOTQADSA-N 1 2 485.634 8.402 1 0 JKAFLO c1ccc(CC[C@@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=[NH+]2)cc1 ZINC000049089654 563201985 /nfs/dbraw/zinc/20/19/85/563201985.db2.gz YCHVGWNVVIRKJG-HSZRJFAPSA-N 1 2 472.683 6.857 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccc(C)cc1)cc(=O)n2C ZINC000049115637 563202819 /nfs/dbraw/zinc/20/28/19/563202819.db2.gz NTMDDGNZOKIVIW-LJAQVGFWSA-N 1 2 483.999 5.839 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1F)cc(=O)n2C ZINC000049116291 563202839 /nfs/dbraw/zinc/20/28/39/563202839.db2.gz KMGPKOTVWBKUTD-NDEPHWFRSA-N 1 2 487.962 5.670 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000049116169 563202882 /nfs/dbraw/zinc/20/28/82/563202882.db2.gz UZBWQGRHZWIKNZ-UHFFFAOYSA-N 1 2 452.945 6.688 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(F)c1)cc(=O)n2C ZINC000049115911 563202895 /nfs/dbraw/zinc/20/28/95/563202895.db2.gz WNXLHXSRRRMCDO-MUUNZHRXSA-N 1 2 487.962 5.670 1 0 JKAFLO CNc1nccc(-c2cccnc2Oc2ccc(Nc3[nH]c4cnccc4[nH+]3)c3ccccc23)n1 ZINC000049802199 563204024 /nfs/dbraw/zinc/20/40/24/563204024.db2.gz QHQWGJPISLNJMT-UHFFFAOYSA-N 1 2 460.501 5.541 1 0 JKAFLO C[NH+](C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1 ZINC000052961847 563204838 /nfs/dbraw/zinc/20/48/38/563204838.db2.gz AVBKRPCZJWRVPJ-UHFFFAOYSA-N 1 2 467.360 5.058 1 0 JKAFLO FC(F)(F)Oc1ccc(Nc2cc(Nc3[nH+]ccn3-c3cccc(C(F)(F)F)c3)ncn2)cc1 ZINC000053276479 563205461 /nfs/dbraw/zinc/20/54/61/563205461.db2.gz MIDKDZLJKGQWLJ-UHFFFAOYSA-N 1 2 480.372 6.067 1 0 JKAFLO CC[NH+](CC)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1 ZINC000053274945 563205477 /nfs/dbraw/zinc/20/54/77/563205477.db2.gz ACCAOVNGJCUABU-UHFFFAOYSA-N 1 2 495.414 5.839 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@H+](Cc1cccn1-c1nccs1)C2 ZINC000055575636 563206072 /nfs/dbraw/zinc/20/60/72/563206072.db2.gz DMCMTOKDAPYURF-UHFFFAOYSA-N 1 2 460.584 5.311 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@@H+](Cc1cccn1-c1nccs1)C2 ZINC000055575636 563206073 /nfs/dbraw/zinc/20/60/73/563206073.db2.gz DMCMTOKDAPYURF-UHFFFAOYSA-N 1 2 460.584 5.311 1 0 JKAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(C2(c3ccc(N)[nH+]c3)CCCC2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594687 291551944 /nfs/dbraw/zinc/55/19/44/291551944.db2.gz FCNYQYKNIKXXSR-YXXIACDASA-N 1 2 488.584 5.244 1 0 biogenic,in-vitro JKAFLO CCCCC[C@H](CCC)C[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)C[NH2+]C)OC(C)=O ZINC000085596886 291580686 /nfs/dbraw/zinc/58/06/86/291580686.db2.gz FFXYJEKAYRUWKD-OEMFJLHTSA-N 1 2 479.658 5.173 1 0 biogenic,in-vitro JKAFLO Cc1c[nH+]c2n1-c1cc(Cl)c(Cl)cc1N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)C2 ZINC000001492836 562920420 /nfs/dbraw/zinc/92/04/20/562920420.db2.gz RNBZPQRCAASFEY-UHFFFAOYSA-N 1 2 473.367 6.207 1 0 JKAFLO CC(=O)N[C@@H]1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)cc[nH+]2)C1 ZINC000003965943 562931247 /nfs/dbraw/zinc/93/12/47/562931247.db2.gz ZIHNRIDMLOHFPP-OAQYLSRUSA-N 1 2 499.602 6.757 1 0 JKAFLO O=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475146 562933414 /nfs/dbraw/zinc/93/34/14/562933414.db2.gz ITBAGYWFZWAHMB-XMMPIXPASA-N 1 2 489.591 5.173 1 0 aggregator JKAFLO O=C1[C@@H]2C=CC=CC2=NC(=S)N1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475146 562933416 /nfs/dbraw/zinc/93/34/16/562933416.db2.gz ITBAGYWFZWAHMB-XMMPIXPASA-N 1 2 489.591 5.173 1 0 aggregator JKAFLO Cn1cnnc1Sc1ccc(C[N@@H+]2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)o1 ZINC000012128757 562959284 /nfs/dbraw/zinc/95/92/84/562959284.db2.gz JKCXSNAEDXAZQH-UHFFFAOYSA-N 1 2 470.598 5.441 1 0 JKAFLO Cn1cnnc1Sc1ccc(C[N@H+]2CCOc3ccc(C4=Cc5ccccc5CC4)cc3C2)o1 ZINC000012128757 562959285 /nfs/dbraw/zinc/95/92/85/562959285.db2.gz JKCXSNAEDXAZQH-UHFFFAOYSA-N 1 2 470.598 5.441 1 0 JKAFLO COCc1ccc(C[N@@H+]2CCOc3c(cc(-c4cc(C)c5cccc(OC)c5n4)cc3OC)C2)o1 ZINC000012130706 562959297 /nfs/dbraw/zinc/95/92/97/562959297.db2.gz XDDCCGCMEDJFEK-UHFFFAOYSA-N 1 2 474.557 5.361 1 0 JKAFLO COCc1ccc(C[N@H+]2CCOc3c(cc(-c4cc(C)c5cccc(OC)c5n4)cc3OC)C2)o1 ZINC000012130706 562959298 /nfs/dbraw/zinc/95/92/98/562959298.db2.gz XDDCCGCMEDJFEK-UHFFFAOYSA-N 1 2 474.557 5.361 1 0 JKAFLO CCCn1c(C)[nH+]c2cc(Cl)c(N3CCN(c4nc(-c5ccc(C)cc5)cs4)CC3)cc21 ZINC000012470817 562960112 /nfs/dbraw/zinc/96/01/12/562960112.db2.gz IGVFFEWTONRZIO-UHFFFAOYSA-N 1 2 466.054 6.167 3 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1cccc(Cl)c1 ZINC000013440900 562963108 /nfs/dbraw/zinc/96/31/08/562963108.db2.gz YRURVXAIOAEGME-UHFFFAOYSA-N 1 2 491.422 5.754 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2ccc(-c3cccc(Cl)c3)cc2)CCN1c1cccc(Cl)c1 ZINC000013440902 562963253 /nfs/dbraw/zinc/96/32/53/562963253.db2.gz WKACDKUQDLLHEP-UHFFFAOYSA-N 1 2 491.422 5.754 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@H+](Cc1ccccc1)C2)C1CC1 ZINC000013442721 562963705 /nfs/dbraw/zinc/96/37/05/562963705.db2.gz HGSHFTBMBNMKRS-UHFFFAOYSA-N 1 2 450.991 5.539 1 0 JKAFLO O=C(Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[N@@H+](Cc1ccccc1)C2)C1CC1 ZINC000013442721 562963707 /nfs/dbraw/zinc/96/37/07/562963707.db2.gz HGSHFTBMBNMKRS-UHFFFAOYSA-N 1 2 450.991 5.539 1 0 JKAFLO O=c1c2ccc(O)cc2oc(Sc2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(O)cc1 ZINC000013489429 562968663 /nfs/dbraw/zinc/96/86/63/562968663.db2.gz BKBITAUNCXXODJ-UHFFFAOYSA-N 1 2 489.593 5.887 1 0 JKAFLO O=c1c2ccc(O)cc2oc(Oc2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(O)cc1 ZINC000013489430 562968700 /nfs/dbraw/zinc/96/87/00/562968700.db2.gz IXFDLQUPUPGSAZ-UHFFFAOYSA-N 1 2 473.525 5.528 1 0 JKAFLO C[C@H](Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000013524474 562971370 /nfs/dbraw/zinc/97/13/70/562971370.db2.gz KMUBMDDTMBDGJK-FQEVSTJZSA-N 1 2 480.612 7.743 1 0 JKAFLO COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCC[N@H+](C)C1 ZINC000013527339 562971734 /nfs/dbraw/zinc/97/17/34/562971734.db2.gz JETRJUTXVVSGTR-UHFFFAOYSA-N 1 2 495.715 5.476 1 0 JKAFLO COc1nsnc1OCCCCCCCCCCCCOc1nsnc1C1=CCC[N@@H+](C)C1 ZINC000013527339 562971735 /nfs/dbraw/zinc/97/17/35/562971735.db2.gz JETRJUTXVVSGTR-UHFFFAOYSA-N 1 2 495.715 5.476 1 0 JKAFLO Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(C[NH+]4CCOCC4)n3)sc2c1 ZINC000013536597 562972764 /nfs/dbraw/zinc/97/27/64/562972764.db2.gz JLLIWLGVLORBKA-UHFFFAOYSA-N 1 2 494.020 5.481 1 0 JKAFLO Cn1c[nH+]cc1[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587819 562977335 /nfs/dbraw/zinc/97/73/35/562977335.db2.gz JZRFTYGHLKQOLR-MHZLTWQESA-N 1 2 474.391 6.426 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3)c2cc1OC ZINC000013610155 562979232 /nfs/dbraw/zinc/97/92/32/562979232.db2.gz JGPQJFPUDOZNKQ-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4Cl)cc3)c2cc1OC ZINC000013610149 562979268 /nfs/dbraw/zinc/97/92/68/562979268.db2.gz BIVCQZJNUCQVNS-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@H+](Cc3cnc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757040 562988766 /nfs/dbraw/zinc/98/87/66/562988766.db2.gz ZTMDGDHDXPIEIO-VXKWHMMOSA-N 1 2 483.456 6.370 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@@H+](Cc3cnc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757040 562988767 /nfs/dbraw/zinc/98/87/67/562988767.db2.gz ZTMDGDHDXPIEIO-VXKWHMMOSA-N 1 2 483.456 6.370 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@H+](Cc3cocn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757036 562988836 /nfs/dbraw/zinc/98/88/36/562988836.db2.gz FNWYNXVBSUEUGT-VXKWHMMOSA-N 1 2 484.440 6.635 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@@H+](Cc3cocn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757036 562988837 /nfs/dbraw/zinc/98/88/37/562988837.db2.gz FNWYNXVBSUEUGT-VXKWHMMOSA-N 1 2 484.440 6.635 1 0 JKAFLO CCOC(=O)C[N@H+](C)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 ZINC000013757991 562988936 /nfs/dbraw/zinc/98/89/36/562988936.db2.gz INIACONCMFFDIC-SANMLTNESA-N 1 2 499.611 5.224 1 0 JKAFLO CCOC(=O)C[N@@H+](C)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 ZINC000013757991 562988937 /nfs/dbraw/zinc/98/89/37/562988937.db2.gz INIACONCMFFDIC-SANMLTNESA-N 1 2 499.611 5.224 1 0 JKAFLO Clc1ccc(CO[C@H]2c3c(cc(Cl)cc3Cl)S[C@H]2Cn2cc[nH+]c2)c(Cl)c1 ZINC000013775802 562990689 /nfs/dbraw/zinc/99/06/89/562990689.db2.gz AGWSGJRKEVNFSN-PKOBYXMFSA-N 1 2 460.213 6.929 1 0 JKAFLO FC(F)(F)c1cc(COCC2(c3ccccc3)CC[NH+](Cc3nnc[nH]3)CC2)cc(C(F)(F)F)c1 ZINC000013781991 562992369 /nfs/dbraw/zinc/99/23/69/562992369.db2.gz BLCJVLIDZWMARY-UHFFFAOYSA-N 1 2 498.471 5.593 1 0 JKAFLO O=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccncc3)cc2C1 ZINC000013803079 562994615 /nfs/dbraw/zinc/99/46/15/562994615.db2.gz YBROKHNFEQXGSA-UHFFFAOYSA-N 1 2 493.489 5.033 1 0 JKAFLO O=C(c1ccccc1OC(F)(F)F)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccncc3)cc2C1 ZINC000013803079 562994616 /nfs/dbraw/zinc/99/46/16/562994616.db2.gz YBROKHNFEQXGSA-UHFFFAOYSA-N 1 2 493.489 5.033 1 0 JKAFLO CCCCc1nn2c(-c3ccccc3)c[nH+]c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825697 562998426 /nfs/dbraw/zinc/99/84/26/562998426.db2.gz XUOSVLZHDHUZJX-UHFFFAOYSA-N 1 2 474.572 5.436 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)[nH+]c2C)cccc1N(C)C ZINC000013827603 562998770 /nfs/dbraw/zinc/99/87/70/562998770.db2.gz WKPWXRIKPSERBM-UHFFFAOYSA-N 1 2 493.652 5.714 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1C[S@@](=O)CCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827718 562998837 /nfs/dbraw/zinc/99/88/37/562998837.db2.gz PCJXKFDTXXEAIJ-MGBGTMOVSA-N 1 2 466.651 5.428 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C(C)C ZINC000013827782 562998857 /nfs/dbraw/zinc/99/88/57/562998857.db2.gz ZGIXASNIAMAUJF-UHFFFAOYSA-N 1 2 462.638 6.763 1 0 JKAFLO C[C@H](NC(=O)c1c2ccccc2nc(-c2ccccc2)c1C[NH+]1CCOCC1)C1CCCCC1 ZINC000013862774 563003111 /nfs/dbraw/zinc/00/31/11/563003111.db2.gz KGORHDRKRVOPJF-NRFANRHFSA-N 1 2 457.618 5.433 1 0 JKAFLO O=C(Nc1ccccn1)c1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1 ZINC000013996966 563005443 /nfs/dbraw/zinc/00/54/43/563005443.db2.gz OZRIBMWKRWFARD-AREMUKBSSA-N 1 2 488.595 5.685 1 0 JKAFLO O=C(Nc1ccccn1)c1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)cc1 ZINC000013996966 563005445 /nfs/dbraw/zinc/00/54/45/563005445.db2.gz OZRIBMWKRWFARD-AREMUKBSSA-N 1 2 488.595 5.685 1 0 JKAFLO CC1(C)C(C(=O)c2cn(CC[NH+]3CCOCC3)c3ccc(OCc4ccccc4)cc23)C1(C)C ZINC000014975831 563010301 /nfs/dbraw/zinc/01/03/01/563010301.db2.gz RFPBUBXFEAZKGC-UHFFFAOYSA-N 1 2 460.618 5.417 1 0 JKAFLO CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@H](C)C[N@H+]12 ZINC000016957487 563013232 /nfs/dbraw/zinc/01/32/32/563013232.db2.gz FAKMIAZIJZGHPT-ZWVRTZEQSA-N 1 2 467.612 7.459 1 0 JKAFLO CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@H](C)C[N@@H+]12 ZINC000016957487 563013233 /nfs/dbraw/zinc/01/32/33/563013233.db2.gz FAKMIAZIJZGHPT-ZWVRTZEQSA-N 1 2 467.612 7.459 1 0 JKAFLO CCc1ccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3cccc(OC)c3o2)cc1 ZINC000020730486 563016341 /nfs/dbraw/zinc/01/63/41/563016341.db2.gz IZKPTYUIGUTLGA-HXUWFJFHSA-N 1 2 465.594 5.321 3 0 JKAFLO Fc1ccc([C@H](OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2Cl)cc1 ZINC000022925549 563017639 /nfs/dbraw/zinc/01/76/39/563017639.db2.gz HTXTUFOZOVYDCP-DHOYSUIYSA-N 1 2 499.457 6.570 1 0 JKAFLO O[C@@H](CNc1ccccc1)C[NH+]1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926445 563017645 /nfs/dbraw/zinc/01/76/45/563017645.db2.gz QZHQEYQOBSXHCY-LJAQVGFWSA-N 1 2 493.642 5.358 1 0 JKAFLO Fc1ccc(CCCN2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925640 563017678 /nfs/dbraw/zinc/01/76/78/563017678.db2.gz ZYWYGPJJVKXGOA-MUUNZHRXSA-N 1 2 450.573 5.321 1 0 JKAFLO O[C@H](COc1cccc2ncccc21)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934412 563018945 /nfs/dbraw/zinc/01/89/45/563018945.db2.gz WGNDBFMIYKCGFI-ABYGYWHVSA-N 1 2 488.031 5.035 1 0 JKAFLO Fc1ccc(C(OCCN2CC[NH+](C[C@@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000023360843 563020241 /nfs/dbraw/zinc/02/02/41/563020241.db2.gz VXDRWSRRRHADME-MHZLTWQESA-N 1 2 468.563 5.269 1 0 JKAFLO CCC(=O)[C@H](Nc1ccc(Cl)cc1)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025976006 563020747 /nfs/dbraw/zinc/02/07/47/563020747.db2.gz XAQPOFUAMZOHGZ-PZJWPPBQSA-N 1 2 451.785 5.592 1 0 JKAFLO S=C(Nc1ccc(Cl)cc1Cl)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025980010 563020855 /nfs/dbraw/zinc/02/08/55/563020855.db2.gz BHEMVRCSAWIFRK-QGZVFWFLSA-N 1 2 460.217 6.225 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](c2c[nH+]c[nH]2)c2ccccc2)cc1 ZINC000026266802 563024892 /nfs/dbraw/zinc/02/48/92/563024892.db2.gz BBNCBANWAAELAF-HHHXNRCGSA-N 1 2 481.662 5.949 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@@H](c2c[nH]c[nH+]2)c2ccccc2)cc1 ZINC000026266802 563024893 /nfs/dbraw/zinc/02/48/93/563024893.db2.gz BBNCBANWAAELAF-HHHXNRCGSA-N 1 2 481.662 5.949 1 0 JKAFLO CC(C)c1ccc(COCCN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026654569 563032267 /nfs/dbraw/zinc/03/22/67/563032267.db2.gz XLXTZKYKNYUDRP-GDLZYMKVSA-N 1 2 463.065 6.387 1 0 JKAFLO CCCN(CC1CC1)c1[nH+]c(C)nc(Nc2c(Cl)cc(Br)cc2Cl)c1Cl ZINC000026997926 563038900 /nfs/dbraw/zinc/03/89/00/563038900.db2.gz MSESHEJJCVRUAX-UHFFFAOYSA-N 1 2 478.649 6.878 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](/C=C/c2ccccc2)C1C(=O)OCc1ccccc1 ZINC000027523831 563045283 /nfs/dbraw/zinc/04/52/83/563045283.db2.gz YWRAEFWPEGHNKW-ADBSWRQPSA-N 1 2 479.576 6.751 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccccc2)C1C(=O)OCc1ccccc1 ZINC000027523832 563045303 /nfs/dbraw/zinc/04/53/03/563045303.db2.gz YWRAEFWPEGHNKW-ZQCBMKCCSA-N 1 2 479.576 6.751 1 0 JKAFLO C=C1N=C(Cn2cc[nH+]c2)C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2Cl)C1C(=O)OCC ZINC000027731962 563050789 /nfs/dbraw/zinc/05/07/89/563050789.db2.gz XBTGYCGVPSZVAY-QFGIDJEJSA-N 1 2 483.874 5.047 1 0 JKAFLO COc1ccc([C@H]([C@@H](Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n2cc[nH+]c2)cc1 ZINC000028238978 563058614 /nfs/dbraw/zinc/05/86/14/563058614.db2.gz DHVQIAVNTYIIMM-UKILVPOCSA-N 1 2 471.815 7.468 1 0 JKAFLO COc1ccc([C@@H]([C@H](Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n2cc[nH+]c2)cc1 ZINC000028238984 563058634 /nfs/dbraw/zinc/05/86/34/563058634.db2.gz DHVQIAVNTYIIMM-NOZRDPDXSA-N 1 2 471.815 7.468 1 0 JKAFLO Clc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028239432 563058669 /nfs/dbraw/zinc/05/86/69/563058669.db2.gz DUJXEBRAPUBHPP-HHHXNRCGSA-N 1 2 492.837 7.998 1 0 JKAFLO COc1ccc([C@H](Cc2ccc(Cl)cc2Cl)[C@@H](c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000028241921 563058742 /nfs/dbraw/zinc/05/87/42/563058742.db2.gz YBNHRMLIPQTUEJ-AZGAKELHSA-N 1 2 467.396 6.823 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(CO)CC3)c2)cc1C(F)(F)F ZINC000028347426 563060790 /nfs/dbraw/zinc/06/07/90/563060790.db2.gz RLTHAIWBVZSQOO-UHFFFAOYSA-N 1 2 474.548 6.136 1 0 JKAFLO CCCC1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)cc[nH+]2)CC1 ZINC000028348340 563060891 /nfs/dbraw/zinc/06/08/91/563060891.db2.gz NFSWGNKHBBJOLN-UHFFFAOYSA-N 1 2 498.658 9.059 1 0 JKAFLO O[C@@H]1CCN(c2cc(-c3ccc(Sc4ccc5c(c4)OCCO5)c(C(F)(F)F)c3)cc[nH+]2)C1 ZINC000028352158 563061125 /nfs/dbraw/zinc/06/11/25/563061125.db2.gz OZDIXXYNNZCRMU-QGZVFWFLSA-N 1 2 474.504 5.261 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(C(N)=O)CC3)c2)cc1C(F)(F)F ZINC000028352384 563061165 /nfs/dbraw/zinc/06/11/65/563061165.db2.gz KMZGVJHSOHMQRG-UHFFFAOYSA-N 1 2 499.602 6.744 1 0 JKAFLO CNC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2[nH+]ccc(C)c2NC(=O)CC(F)(F)F)cc1 ZINC000028524372 563067138 /nfs/dbraw/zinc/06/71/38/563067138.db2.gz PLYGOPSRARZLEU-MRXNPFEDSA-N 1 2 470.495 5.481 1 0 JKAFLO CCCC[C@H]1Sc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530628 563068765 /nfs/dbraw/zinc/06/87/65/563068765.db2.gz HVWQIRXLMKSGDE-FYYLOGMGSA-N 1 2 484.021 5.762 1 0 JKAFLO CCCC[C@@H]1Oc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530769 563068892 /nfs/dbraw/zinc/06/88/92/563068892.db2.gz SHDNPMOOETUSNS-XZOQPEGZSA-N 1 2 467.953 5.049 1 0 JKAFLO C[C@@H](c1ccccc1)n1cc[nH+]c1C1(c2ccccc2)CCN(C(=O)Nc2ccccc2)CC1 ZINC000028565629 563069517 /nfs/dbraw/zinc/06/95/17/563069517.db2.gz GEEUKIGGQGUEOJ-QHCPKHFHSA-N 1 2 450.586 6.106 1 0 JKAFLO CC[C@H](C)c1[nH+]cc([C@@H](O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569461 563070404 /nfs/dbraw/zinc/07/04/04/563070404.db2.gz BIUOUNYSALWNIX-LIRRHRJNSA-N 1 2 472.429 5.780 1 0 JKAFLO CC[C@H](C)c1[nH+]cc([C@H](O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569463 563070475 /nfs/dbraw/zinc/07/04/75/563070475.db2.gz BIUOUNYSALWNIX-IFXJQAMLSA-N 1 2 472.429 5.780 1 0 JKAFLO CSc1ccc(CN2C(=O)N(CCCn3cc[nH+]c3)C(=O)[C@]2(C)c2cccc3ccccc32)cc1 ZINC000028572368 563071313 /nfs/dbraw/zinc/07/13/13/563071313.db2.gz ZXEBGRLCZDOCAL-NDEPHWFRSA-N 1 2 484.625 5.528 1 0 JKAFLO Cc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc(Cl)cc2C(=O)CCc2ccccc2)CC1 ZINC000028604364 563071531 /nfs/dbraw/zinc/07/15/31/563071531.db2.gz VAKXBTPVRFKFJG-VWLOTQADSA-N 1 2 493.047 5.026 1 0 JKAFLO Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3cc[nH+]c3)cc2C(F)(F)F)n1 ZINC000028709534 563075994 /nfs/dbraw/zinc/07/59/94/563075994.db2.gz LWYVGRHQPVLTAP-UHFFFAOYSA-N 1 2 456.380 5.303 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028766917 563078803 /nfs/dbraw/zinc/07/88/03/563078803.db2.gz ZVHUTQWXBDROQY-ZEQKJWHPSA-N 1 2 465.380 6.368 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768513 563078979 /nfs/dbraw/zinc/07/89/79/563078979.db2.gz FOEUMZMKNXQZRU-RBUKOAKNSA-N 1 2 454.151 5.594 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](CCc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028768445 563078999 /nfs/dbraw/zinc/07/89/99/563078999.db2.gz AXKSQIQFNQEZRZ-SQHAQQRYSA-N 1 2 479.407 6.758 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@H](c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768517 563079006 /nfs/dbraw/zinc/07/90/06/563079006.db2.gz FOEUMZMKNXQZRU-RTBURBONSA-N 1 2 454.151 5.594 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](CCc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028768449 563079039 /nfs/dbraw/zinc/07/90/39/563079039.db2.gz AXKSQIQFNQEZRZ-IGKIAQTJSA-N 1 2 479.407 6.758 1 0 JKAFLO CCCC[NH2+]CC(=O)Nc1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822269 563081008 /nfs/dbraw/zinc/08/10/08/563081008.db2.gz WSQGUGYHRPLGBO-UHFFFAOYSA-N 1 2 452.558 5.349 1 0 JKAFLO CCCC[NH2+]CC(=O)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822269 563081010 /nfs/dbraw/zinc/08/10/10/563081010.db2.gz WSQGUGYHRPLGBO-UHFFFAOYSA-N 1 2 452.558 5.349 1 0 JKAFLO CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)cc[nH+]1 ZINC000028896874 563085675 /nfs/dbraw/zinc/08/56/75/563085675.db2.gz ZBJTXGNFKWUOFD-UHFFFAOYSA-N 1 2 452.558 6.662 1 0 JKAFLO COc1cc2c(cc1O[C@@H](C)C[NH+](C)C)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952696 563087653 /nfs/dbraw/zinc/08/76/53/563087653.db2.gz GFYNXINBWJQWGQ-KRWDZBQOSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1O[C@@H](C)C[NH+](C)C)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952696 563087654 /nfs/dbraw/zinc/08/76/54/563087654.db2.gz GFYNXINBWJQWGQ-KRWDZBQOSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+]1CCCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952642 563087673 /nfs/dbraw/zinc/08/76/73/563087673.db2.gz HTUNAVVSCPDZIQ-UHFFFAOYSA-N 1 2 495.623 6.284 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+]1CCCCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952642 563087674 /nfs/dbraw/zinc/08/76/74/563087674.db2.gz HTUNAVVSCPDZIQ-UHFFFAOYSA-N 1 2 495.623 6.284 1 0 JKAFLO COc1cc2c(cc1OCCn1cc[nH+]c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952803 563087717 /nfs/dbraw/zinc/08/77/17/563087717.db2.gz ZKBYEVQCGSMJOU-UHFFFAOYSA-N 1 2 464.525 5.305 1 0 JKAFLO COc1cc2c(cc1OCCn1cc[nH+]c1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952803 563087718 /nfs/dbraw/zinc/08/77/18/563087718.db2.gz ZKBYEVQCGSMJOU-UHFFFAOYSA-N 1 2 464.525 5.305 1 0 JKAFLO COc1cc2c(cc1O[C@H](C)C[NH+](C)C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952762 563087758 /nfs/dbraw/zinc/08/77/58/563087758.db2.gz GXDVOCAQXRBIOB-QGZVFWFLSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1O[C@H](C)C[NH+](C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952762 563087759 /nfs/dbraw/zinc/08/77/59/563087759.db2.gz GXDVOCAQXRBIOB-QGZVFWFLSA-N 1 2 455.558 5.358 1 0 JKAFLO NC(=O)c1c[nH+]c2cc(-c3ccc(C(=O)N4CCCCC4)cc3)ccc2c1Nc1ccccc1 ZINC000028960638 563088939 /nfs/dbraw/zinc/08/89/39/563088939.db2.gz NPIZHNLIAYCRLJ-UHFFFAOYSA-N 1 2 450.542 5.370 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@@H+]1CCc2cccc(C(=O)OC)c2C1 ZINC000029054041 563093332 /nfs/dbraw/zinc/09/33/32/563093332.db2.gz AFRYVACYSKMULR-HHHXNRCGSA-N 1 2 484.640 6.104 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@H+]1CCc2cccc(C(=O)OC)c2C1 ZINC000029054041 563093333 /nfs/dbraw/zinc/09/33/33/563093333.db2.gz AFRYVACYSKMULR-HHHXNRCGSA-N 1 2 484.640 6.104 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@H]1CCCc2[nH+]c(-c3c(C)cc(OC)cc3C)cc(OC)c21 ZINC000029054022 563093344 /nfs/dbraw/zinc/09/33/44/563093344.db2.gz WEOGYMUCKHNUPQ-NDEPHWFRSA-N 1 2 466.625 7.440 1 0 JKAFLO Cc1cc(=O)oc2c1ccc(OC(=O)c1ccccc1)c2C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000029062985 563094100 /nfs/dbraw/zinc/09/41/00/563094100.db2.gz QKEXZCBDWXPRJP-DHZHZOJOSA-N 1 2 494.591 5.152 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(C)cc4)c3)c2cc1OC ZINC000029134272 563097774 /nfs/dbraw/zinc/09/77/74/563097774.db2.gz PSHDSOBXUGVZEM-UHFFFAOYSA-N 1 2 464.521 6.758 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC ZINC000029134304 563097823 /nfs/dbraw/zinc/09/78/23/563097823.db2.gz QTVUFFYQYZKGFQ-UHFFFAOYSA-N 1 2 471.513 5.153 1 0 JKAFLO COc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2ccc(C)[nH+]c2)c2ccc(OC)cc2)cc1 ZINC000029488039 563105684 /nfs/dbraw/zinc/10/56/84/563105684.db2.gz SWRKAHNAWXBKQU-PQCQUMGKSA-N 1 2 470.613 5.923 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000034177074 563112438 /nfs/dbraw/zinc/11/24/38/563112438.db2.gz IARAKTOMNMLDLY-JGCGQSQUSA-N 1 2 495.066 6.796 1 0 JKAFLO Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000034790846 563115057 /nfs/dbraw/zinc/11/50/57/563115057.db2.gz SOLCZUBPADGMSF-UHFFFAOYSA-N 1 2 469.936 5.355 1 0 JKAFLO CC(C)(C)c1ccc(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2CCc2c[nH+]c[nH]2)cc1 ZINC000035064358 563118705 /nfs/dbraw/zinc/11/87/05/563118705.db2.gz BUZRFRDGCQIKFD-SSEXGKCCSA-N 1 2 465.597 5.824 1 0 JKAFLO CC(C)(C)c1ccc(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2CCc2c[nH]c[nH+]2)cc1 ZINC000035064358 563118706 /nfs/dbraw/zinc/11/87/06/563118706.db2.gz BUZRFRDGCQIKFD-SSEXGKCCSA-N 1 2 465.597 5.824 1 0 JKAFLO CC(C)c1[nH+]c2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2 ZINC000035802255 563120380 /nfs/dbraw/zinc/12/03/80/563120380.db2.gz LKISIMKAWPWFFM-OFVILXPXSA-N 1 2 477.586 8.336 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000035820899 563120484 /nfs/dbraw/zinc/12/04/84/563120484.db2.gz MNZJYJDKCYJKMU-UHFFFAOYSA-N 1 2 453.933 6.083 1 0 in-vitro JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000035850035 563120687 /nfs/dbraw/zinc/12/06/87/563120687.db2.gz FMDGWGCVQHGFLG-UHFFFAOYSA-N 1 2 452.945 6.688 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3F)c2cc1OC ZINC000036488964 563130597 /nfs/dbraw/zinc/13/05/97/563130597.db2.gz VFNQFMVWZBQRKK-UHFFFAOYSA-N 1 2 483.499 5.525 1 0 JKAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(C[NH+]3CCOCC3)cc2c1 ZINC000038149684 563132096 /nfs/dbraw/zinc/13/20/96/563132096.db2.gz QUPILHSZFLDDLG-UHFFFAOYSA-N 1 2 494.041 5.815 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4ccc(C(=O)Nc5cccnc5)cc4c3)c2cc1OC ZINC000038335557 563133864 /nfs/dbraw/zinc/13/38/64/563133864.db2.gz BWLFAZZPGLGRNF-UHFFFAOYSA-N 1 2 451.482 5.845 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000038660507 563135205 /nfs/dbraw/zinc/13/52/05/563135205.db2.gz QJXZQIYIFNIJIO-JGCGQSQUSA-N 1 2 478.611 6.282 1 0 JKAFLO COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)cc[nH+]2)cc(OC)c1OC ZINC000039001863 563136000 /nfs/dbraw/zinc/13/60/00/563136000.db2.gz RNLQQRFAMDEKKT-UHFFFAOYSA-N 1 2 458.518 5.717 1 0 in-vitro JKAFLO O=C(c1sc(NC2CC[NH+](Cc3ccccc3F)CC2)nc1-c1ccco1)c1ccccc1 ZINC000040380530 563137562 /nfs/dbraw/zinc/13/75/62/563137562.db2.gz HVKJEQVCCNXTHI-UHFFFAOYSA-N 1 2 461.562 5.850 1 0 JKAFLO CC1(C)C[C@]2(C[N@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000040392838 563138143 /nfs/dbraw/zinc/13/81/43/563138143.db2.gz NWMARDZCSODKRZ-NRFANRHFSA-N 1 2 470.329 5.757 1 0 JKAFLO CC1(C)C[C@]2(C[N@@H+](Cc3ccc(C(F)(F)F)cc3)CCO2)c2cc(Br)ccc2O1 ZINC000040392838 563138145 /nfs/dbraw/zinc/13/81/45/563138145.db2.gz NWMARDZCSODKRZ-NRFANRHFSA-N 1 2 470.329 5.757 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@@H]3CCCc4ccccc43)c2)[nH]1 ZINC000040420756 563141467 /nfs/dbraw/zinc/14/14/67/563141467.db2.gz ZPZCIOHWBPWKQV-OAQYLSRUSA-N 1 2 480.559 7.369 1 0 JKAFLO COc1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(Cl)ccc45)cc3)nc(N)n2)cc1 ZINC000040423607 563142444 /nfs/dbraw/zinc/14/24/44/563142444.db2.gz QVLFRUOFGQABOV-UHFFFAOYSA-N 1 2 453.933 6.347 1 0 JKAFLO CCc1cc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)nn1C ZINC000040430023 563143558 /nfs/dbraw/zinc/14/35/58/563143558.db2.gz FMNZDRBPLCTEMZ-UHFFFAOYSA-N 1 2 456.638 5.146 1 0 JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1 ZINC000040898918 563154406 /nfs/dbraw/zinc/15/44/06/563154406.db2.gz PGMLVTZUCFVHFP-AZGAKELHSA-N 1 2 465.018 6.227 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4nc(NC(=O)c5ccc(F)cc5)sc4c3)c2cc1OC ZINC000040916549 563155685 /nfs/dbraw/zinc/15/56/85/563155685.db2.gz SRRYQFIUUUZPJQ-UHFFFAOYSA-N 1 2 475.501 6.045 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@H](C)C3CCCCC3)c2)[nH]1 ZINC000040919127 563156560 /nfs/dbraw/zinc/15/65/60/563156560.db2.gz MTTMKCUNIYFZNR-OAHLLOKOSA-N 1 2 460.569 7.260 1 0 JKAFLO CNC(=O)c1sc(-n2c[nH+]c3cc(OC)c(OC)cc32)cc1OCc1ccccc1C(F)(F)F ZINC000040934218 563157369 /nfs/dbraw/zinc/15/73/69/563157369.db2.gz ZBDRKUGDFBDQJP-UHFFFAOYSA-N 1 2 491.491 5.062 1 0 JKAFLO CN(C)C(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040953678 563160330 /nfs/dbraw/zinc/16/03/30/563160330.db2.gz IRCSWSYWYWXVNK-UHFFFAOYSA-N 1 2 486.619 6.579 1 0 JKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@@H](Cc3ccccc3)c3ccccc3)c2)[nH]1 ZINC000040955130 563160688 /nfs/dbraw/zinc/16/06/88/563160688.db2.gz FFXPRRUGNJIYEZ-VWLOTQADSA-N 1 2 480.612 7.396 1 0 JKAFLO CCC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040975911 563161988 /nfs/dbraw/zinc/16/19/88/563161988.db2.gz YYMSHTGJZHEJOX-UHFFFAOYSA-N 1 2 471.604 7.470 1 0 JKAFLO COC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F ZINC000043010455 563164100 /nfs/dbraw/zinc/16/41/00/563164100.db2.gz CJDPIIDPHBOQDC-UHFFFAOYSA-N 1 2 471.504 6.356 1 0 JKAFLO COC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F ZINC000043013965 563164314 /nfs/dbraw/zinc/16/43/14/563164314.db2.gz JTNFHYXZVKJCAI-UHFFFAOYSA-N 1 2 455.436 5.642 1 0 JKAFLO CCN(C)c1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)[nH+]cn1 ZINC000043120155 563167376 /nfs/dbraw/zinc/16/73/76/563167376.db2.gz PXURRPVPVCHZOP-HRAATJIYSA-N 1 2 473.846 6.176 1 0 JKAFLO CCN(C)c1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc[nH+]1 ZINC000043120155 563167377 /nfs/dbraw/zinc/16/73/77/563167377.db2.gz PXURRPVPVCHZOP-HRAATJIYSA-N 1 2 473.846 6.176 1 0 JKAFLO Nc1scc(C[NH+]2CCC3(CC2)Oc2cccc(F)c2O3)c1C(=O)c1ccc(Cl)cc1 ZINC000043195770 563168330 /nfs/dbraw/zinc/16/83/30/563168330.db2.gz UUYUBKMEGGSUJJ-UHFFFAOYSA-N 1 2 458.942 5.117 1 0 JKAFLO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)[nH+]c(Nc3ccccc3)n2)cc1 ZINC000045167944 563173455 /nfs/dbraw/zinc/17/34/55/563173455.db2.gz KWZSTHUTLAMIRU-DEOSSOPVSA-N 1 2 453.546 5.199 1 0 JKAFLO Cc1nn(-c2cc[nH+]c3cc(Cl)ccc32)c(C)c1C(=O)NCc1cc(Cl)cc(Cl)c1 ZINC000045187578 563174443 /nfs/dbraw/zinc/17/44/43/563174443.db2.gz DRUVOOQPFPECHH-UHFFFAOYSA-N 1 2 459.764 5.928 1 0 JKAFLO Cc1cccc(-n2c3cc(S(=O)(=O)N[C@H](C)C(C)C)ccc3[nH+]c2Nc2ccc(C)c(Cl)c2)c1 ZINC000045187632 563174503 /nfs/dbraw/zinc/17/45/03/563174503.db2.gz GUBACJYTWMPBRB-LJQANCHMSA-N 1 2 497.064 6.362 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)c5ccc(N)cc5)c4)c3c[nH+]2)cc1OC ZINC000045188416 563174871 /nfs/dbraw/zinc/17/48/71/563174871.db2.gz LDHXHMUDYUXBSI-UHFFFAOYSA-N 1 2 480.528 5.220 1 0 JKAFLO Cc1cccc2[nH]c(-c3cccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)c3)nc21 ZINC000045190137 563175420 /nfs/dbraw/zinc/17/54/20/563175420.db2.gz RNKINLVSCSKHSA-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO Cc1cccc2nc(-c3cccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)c3)[nH]c21 ZINC000045190137 563175421 /nfs/dbraw/zinc/17/54/21/563175421.db2.gz RNKINLVSCSKHSA-UHFFFAOYSA-N 1 2 470.580 6.076 1 0 JKAFLO Fc1ccc2nc(-c3cccc(-c4ccc(C[NH+]5CCN(c6cnccn6)CC5)cc4)c3)[nH]c2c1 ZINC000045192199 563176116 /nfs/dbraw/zinc/17/61/16/563176116.db2.gz SQPIDJWXTJSHIG-UHFFFAOYSA-N 1 2 464.548 5.148 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@@H](C)C(C)C)c2c1 ZINC000045192091 563176192 /nfs/dbraw/zinc/17/61/92/563176192.db2.gz RMTFVQFRECCEER-IRXDYDNUSA-N 1 2 463.047 6.036 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@H](C)C(C)(C)C)c2c1 ZINC000045194158 563176976 /nfs/dbraw/zinc/17/69/76/563176976.db2.gz KTTTUIXKZIWHRJ-DLBZAZTESA-N 1 2 477.074 6.426 1 0 JKAFLO CSc1cccc(Nc2[nH+]c3ccc(S(=O)(=O)N[C@H](C)C(C)C)cc3n2[C@H](C)C(C)(C)C)c1 ZINC000045194953 563177263 /nfs/dbraw/zinc/17/72/63/563177263.db2.gz OCOWOJGAFRSFNL-QZTJIDSGSA-N 1 2 488.723 6.432 1 0 JKAFLO CSc1cccc(Nc2[nH+]c3ccc(S(=O)(=O)N[C@@H](C)C(C)C)cc3n2[C@H](C)C(C)(C)C)c1 ZINC000045194951 563177280 /nfs/dbraw/zinc/17/72/80/563177280.db2.gz OCOWOJGAFRSFNL-ZWKOTPCHSA-N 1 2 488.723 6.432 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5cccc(F)c5)c4)c3c[nH+]2)cc1OC ZINC000045202330 563178685 /nfs/dbraw/zinc/17/86/85/563178685.db2.gz UJRMTTFTJBRWSH-UHFFFAOYSA-N 1 2 497.530 5.706 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1 ZINC000045227881 563180218 /nfs/dbraw/zinc/18/02/18/563180218.db2.gz ZMQPJFMZMNEUMA-UHFFFAOYSA-N 1 2 493.533 5.102 1 0 JKAFLO CC(=O)Nc1[nH+]cnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000045253924 563182268 /nfs/dbraw/zinc/18/22/68/563182268.db2.gz KBRDEEGLXIVWNY-UHFFFAOYSA-N 1 2 473.842 5.303 1 0 JKAFLO CNc1ncc2cc(-c3c(C)ccc4c3cc[nH+]c4Nc3cc(C(C)(C)C)nn3C)ccc2n1 ZINC000045259155 563183046 /nfs/dbraw/zinc/18/30/46/563183046.db2.gz MRKUZTPMEBRBGD-UHFFFAOYSA-N 1 2 451.578 5.970 1 0 JKAFLO COCCN1C(=S)N=NC1c1c[nH+]c2c(cccc2C(F)(F)F)c1NC1CCCCC1 ZINC000045285424 563183788 /nfs/dbraw/zinc/18/37/88/563183788.db2.gz TVCRZOCXAOSCQV-UHFFFAOYSA-N 1 2 451.518 5.192 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@H]2c1ccccc1 ZINC000045301044 563185687 /nfs/dbraw/zinc/18/56/87/563185687.db2.gz DESXTNMKVHYOKR-AESFBGKJSA-N 1 2 488.631 6.738 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@H]2c1ccccc1 ZINC000045301044 563185688 /nfs/dbraw/zinc/18/56/88/563185688.db2.gz DESXTNMKVHYOKR-AESFBGKJSA-N 1 2 488.631 6.738 1 0 JKAFLO CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1[nH+]ccn1Cc1ccc(OC)cc1 ZINC000045301303 563185768 /nfs/dbraw/zinc/18/57/68/563185768.db2.gz VAQKGYFGFUDDDA-FQEVSTJZSA-N 1 2 468.044 5.111 1 0 JKAFLO CSc1cccc(Nc2[nH+]c3ccc(S(=O)(=O)NCC(C)C)cc3n2[C@H](C)C(C)C)c1 ZINC000045302204 563186105 /nfs/dbraw/zinc/18/61/05/563186105.db2.gz ZEDAKOUFMXQCBL-QGZVFWFLSA-N 1 2 460.669 5.653 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)[C@H](C)CN5CC[NH+](C)CC5)c4)s3)nc21 ZINC000045302360 563186262 /nfs/dbraw/zinc/18/62/62/563186262.db2.gz VWHHEBWARHLMQO-LJQANCHMSA-N 1 2 473.646 5.089 1 0 JKAFLO CC(=O)Nc1[nH+]cnc2c1ccn2-c1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000045315554 563187312 /nfs/dbraw/zinc/18/73/12/563187312.db2.gz VMHQDSIIYDLLFE-UHFFFAOYSA-N 1 2 455.305 5.330 1 0 JKAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)C1 ZINC000045316138 563187409 /nfs/dbraw/zinc/18/74/09/563187409.db2.gz UFCQQICDUVMVOA-NFBKMPQASA-N 1 2 491.599 5.713 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@@H]1CCC[N@@H+](C)C1)=C(C)C2 ZINC000045351409 563191860 /nfs/dbraw/zinc/19/18/60/563191860.db2.gz RGKWHNGPDHWWMY-GOSISDBHSA-N 1 2 487.090 6.335 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@@H]1CCC[N@H+](C)C1)=C(C)C2 ZINC000045351409 563191861 /nfs/dbraw/zinc/19/18/61/563191861.db2.gz RGKWHNGPDHWWMY-GOSISDBHSA-N 1 2 487.090 6.335 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045356036 563192285 /nfs/dbraw/zinc/19/22/85/563192285.db2.gz APFIMMRBLUEEJX-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO Cc1cc2[nH+]c(N3CC[C@@H](O)C3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045355458 563192319 /nfs/dbraw/zinc/19/23/19/563192319.db2.gz VKQCEOHWVHWPBJ-HXUWFJFHSA-N 1 2 477.649 5.408 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045365134 563192902 /nfs/dbraw/zinc/19/29/02/563192902.db2.gz JWHAZXDKSGAIEK-JGCGQSQUSA-N 1 2 495.066 6.796 1 0 JKAFLO C[C@@H](CC(=O)NC1CCCCC1)CC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045371473 563193753 /nfs/dbraw/zinc/19/37/53/563193753.db2.gz OOSKVSGVEVXFST-ZTOMLWHTSA-N 1 2 496.095 5.439 1 0 JKAFLO c1ccc2sc(NCCc3ccc(NC4=[NH+][C@@H](C5CCCCC5)CCS4)cc3)nc2c1 ZINC000049032962 563198087 /nfs/dbraw/zinc/19/80/87/563198087.db2.gz GLVKAYKLNOEKGA-OAQYLSRUSA-N 1 2 450.677 6.805 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049034183 563198401 /nfs/dbraw/zinc/19/84/01/563198401.db2.gz YIWKJQXEQMOKSF-CEGROBBSSA-N 1 2 481.974 5.529 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049034183 563198403 /nfs/dbraw/zinc/19/84/03/563198403.db2.gz YIWKJQXEQMOKSF-CEGROBBSSA-N 1 2 481.974 5.529 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1c(C)cccc1C)cc(=O)n2C ZINC000049069010 563201036 /nfs/dbraw/zinc/20/10/36/563201036.db2.gz LPYAGNGLYCIFAR-SSEXGKCCSA-N 1 2 498.026 6.148 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000049069282 563201039 /nfs/dbraw/zinc/20/10/39/563201039.db2.gz MORNXTSZIUZECM-UHFFFAOYSA-N 1 2 457.986 7.355 1 0 JKAFLO C[C@H](Nc1cc(CN(C(=O)c2ccc3ccccc3c2)c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000049069990 563201154 /nfs/dbraw/zinc/20/11/54/563201154.db2.gz XIRFSLNZAYJURG-QFIPXVFZSA-N 1 2 475.567 7.394 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1C)cc(=O)n2C ZINC000049088908 563201791 /nfs/dbraw/zinc/20/17/91/563201791.db2.gz OUKHOMKSRDQHPO-GDLZYMKVSA-N 1 2 483.999 5.839 1 0 JKAFLO CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4cc[nH+]c4)nc4c(C(F)(F)F)cccn43)c2)c1 ZINC000049109465 563202094 /nfs/dbraw/zinc/20/20/94/563202094.db2.gz GRHBEGZXUDYQLG-UHFFFAOYSA-N 1 2 498.486 5.402 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(C)c1)cc(=O)n2C ZINC000049113713 563202703 /nfs/dbraw/zinc/20/27/03/563202703.db2.gz WAQCXGDPXYVGSB-GDLZYMKVSA-N 1 2 483.999 5.839 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cc(C)cc(C)c1)cc(=O)n2C ZINC000049124763 563202918 /nfs/dbraw/zinc/20/29/18/563202918.db2.gz RLZHDDZTJOEOSB-SSEXGKCCSA-N 1 2 498.026 6.148 1 0 JKAFLO CCOC(=O)c1ccc(-c2c[nH+]c3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1 ZINC000049918358 563204688 /nfs/dbraw/zinc/20/46/88/563204688.db2.gz OJIWXWRLHQYERQ-UHFFFAOYSA-N 1 2 475.898 6.030 1 0 JKAFLO O=C(Nc1ccccn1)c1ccc(C[N@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)cc1 ZINC000052716705 563204844 /nfs/dbraw/zinc/20/48/44/563204844.db2.gz OZRIBMWKRWFARD-SANMLTNESA-N 1 2 488.595 5.685 1 0 JKAFLO O=C(Nc1ccccn1)c1ccc(C[N@@H+](Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)cc1 ZINC000052716705 563204845 /nfs/dbraw/zinc/20/48/45/563204845.db2.gz OZRIBMWKRWFARD-SANMLTNESA-N 1 2 488.595 5.685 1 0 JKAFLO FC(F)(F)Oc1ccc(Oc2cc(Nc3[nH+]ccn3-c3cccc(C(F)(F)F)c3)ncn2)cc1 ZINC000053226599 563205249 /nfs/dbraw/zinc/20/52/49/563205249.db2.gz IBRCKRYKLUGQHE-UHFFFAOYSA-N 1 2 481.356 6.116 1 0 JKAFLO COC(=O)C1=Cc2c(Nc3ccc(Oc4cccc5sccc54)c(Cl)c3)nc[nH+]c2NCC1 ZINC000059084447 563208851 /nfs/dbraw/zinc/20/88/51/563208851.db2.gz LOTDTZWETDFBTC-UHFFFAOYSA-N 1 2 478.961 6.253 1 0 JKAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)[nH+]1 ZINC000003779475 562927788 /nfs/dbraw/zinc/92/77/88/562927788.db2.gz JFEPGTOTZOFEHZ-UHFFFAOYSA-N 1 2 475.552 5.610 1 0 JKAFLO CCCCc1[nH+]cc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1cccc(Cl)c1Cl ZINC000003792241 562928244 /nfs/dbraw/zinc/92/82/44/562928244.db2.gz SVEFJYOENDNNMQ-LFIBNONCSA-N 1 2 473.433 5.939 1 0 JKAFLO Cc1noc(C)c1C(=O)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238123 562932935 /nfs/dbraw/zinc/93/29/35/562932935.db2.gz ZCSAHGDKICSRJL-UHFFFAOYSA-N 1 2 475.433 5.067 1 0 JKAFLO COc1ccc2c(c1)C[N@H+]([C@H](C)[C@@H]1CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]13C)CO2 ZINC000008681646 562951226 /nfs/dbraw/zinc/95/12/26/562951226.db2.gz JVEDHWWWBFCUKI-JVULLFNSSA-N 1 2 467.694 6.255 1 0 JKAFLO COc1ccc2c(c1)C[N@@H+]([C@H](C)[C@@H]1CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]13C)CO2 ZINC000008681646 562951228 /nfs/dbraw/zinc/95/12/28/562951228.db2.gz JVEDHWWWBFCUKI-JVULLFNSSA-N 1 2 467.694 6.255 1 0 JKAFLO COc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CC[N@H+](CC(N)=O)C1)C(C)(C)O2 ZINC000013455680 562965067 /nfs/dbraw/zinc/96/50/67/562965067.db2.gz WGBUMONGBSKHGZ-GOSISDBHSA-N 1 2 466.597 5.076 1 0 JKAFLO COc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CC[N@@H+](CC(N)=O)C1)C(C)(C)O2 ZINC000013455680 562965068 /nfs/dbraw/zinc/96/50/68/562965068.db2.gz WGBUMONGBSKHGZ-GOSISDBHSA-N 1 2 466.597 5.076 1 0 JKAFLO CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455591 562965100 /nfs/dbraw/zinc/96/51/00/562965100.db2.gz KTSDDLBDDUMCFW-GOSISDBHSA-N 1 2 466.597 5.034 1 0 JKAFLO CNC(=O)C[N@H+]1CCC2=C(C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455591 562965101 /nfs/dbraw/zinc/96/51/01/562965101.db2.gz KTSDDLBDDUMCFW-GOSISDBHSA-N 1 2 466.597 5.034 1 0 JKAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)N(C)C)CC1 ZINC000013455622 562965118 /nfs/dbraw/zinc/96/51/18/562965118.db2.gz RCWCXJOHIDVJFW-LJQANCHMSA-N 1 2 480.624 5.376 1 0 JKAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)N(C)C)CC1 ZINC000013455622 562965119 /nfs/dbraw/zinc/96/51/19/562965119.db2.gz RCWCXJOHIDVJFW-LJQANCHMSA-N 1 2 480.624 5.376 1 0 JKAFLO Cc1c(/C=C/C[NH+]2CCOCC2)[nH]c(=O)c2c3c(ccc12)nc(Nc1c(Cl)cccc1Cl)n3C ZINC000013494061 562970396 /nfs/dbraw/zinc/97/03/96/562970396.db2.gz WIOZREBVAPDXDM-QPJJXVBHSA-N 1 2 498.414 5.119 1 0 JKAFLO COc1cc2c[nH+]cc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC ZINC000013528860 562972000 /nfs/dbraw/zinc/97/20/00/562972000.db2.gz FSNLVUZDIYPFFI-UHFFFAOYSA-N 1 2 484.556 5.398 1 0 JKAFLO O=C(NC/C=C\C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2 ZINC000013534397 562972470 /nfs/dbraw/zinc/97/24/70/562972470.db2.gz LFQZHAKGDXWDRR-ARJAWSKDSA-N 1 2 492.450 5.673 1 0 JKAFLO Cc1cc(SCc2cnc3c(c2)C(=O)Nc2c(C)cc(Cl)nc2N3C2CC2)cc(C)[nH+]1 ZINC000013589476 562978012 /nfs/dbraw/zinc/97/80/12/562978012.db2.gz SNKPYTPMXOONSA-UHFFFAOYSA-N 1 2 451.983 5.609 1 0 JKAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccncc2)cc1 ZINC000013608830 562979139 /nfs/dbraw/zinc/97/91/39/562979139.db2.gz JXBCWOBRVYSONW-OWOJBTEDSA-N 1 2 481.427 5.164 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)c2cc1OC ZINC000013610153 562979249 /nfs/dbraw/zinc/97/92/49/562979249.db2.gz HRTYWRWOZZLPDH-UHFFFAOYSA-N 1 2 484.339 6.995 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC ZINC000013684365 562984303 /nfs/dbraw/zinc/98/43/03/562984303.db2.gz BRXZUOJFGVQTAB-UHFFFAOYSA-N 1 2 473.554 5.100 1 0 in-vitro JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)OCCC4CCCCC4)cc3)c2cc1OC ZINC000013684357 562984356 /nfs/dbraw/zinc/98/43/56/562984356.db2.gz NVXYJRPMNZXXML-UHFFFAOYSA-N 1 2 450.535 6.563 1 0 JKAFLO Nc1nc(N)c(-c2ccc(NCc3csc(Cl)c3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000013686009 562984408 /nfs/dbraw/zinc/98/44/08/562984408.db2.gz FQUNLLIRLOFAFL-UHFFFAOYSA-N 1 2 451.983 5.352 1 0 JKAFLO CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(OCCCn2cc[nH+]c2)cc1C ZINC000013742192 562987168 /nfs/dbraw/zinc/98/71/68/562987168.db2.gz AXGZUQPHRXSGRF-UHFFFAOYSA-N 1 2 458.562 5.944 1 0 JKAFLO CCCC(=O)c1cnc2c(OCCCNc3cccc[nH+]3)cccc2c1Nc1c(C)cccc1C ZINC000013742248 562987319 /nfs/dbraw/zinc/98/73/19/562987319.db2.gz RDINTACSVFHUDH-UHFFFAOYSA-N 1 2 468.601 6.854 1 0 JKAFLO Cc1c(C(=O)c2cccc3ccccc32)c2ccc(Br)cc2n1CC[NH+]1CCOCC1 ZINC000013742559 562987469 /nfs/dbraw/zinc/98/74/69/562987469.db2.gz BTGSGFURMQOFHM-UHFFFAOYSA-N 1 2 477.402 5.429 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@H+](Cc3nnco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757042 562988833 /nfs/dbraw/zinc/98/88/33/562988833.db2.gz PUZPEGOFQQRVMW-FPOVZHCZSA-N 1 2 485.428 6.030 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@@H+](Cc3nnco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757042 562988834 /nfs/dbraw/zinc/98/88/34/562988834.db2.gz PUZPEGOFQQRVMW-FPOVZHCZSA-N 1 2 485.428 6.030 1 0 JKAFLO CCOC(=O)C[N@H+](C)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 ZINC000013757989 562988875 /nfs/dbraw/zinc/98/88/75/562988875.db2.gz INIACONCMFFDIC-AREMUKBSSA-N 1 2 499.611 5.224 1 0 JKAFLO CCOC(=O)C[N@@H+](C)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 ZINC000013757989 562988877 /nfs/dbraw/zinc/98/88/77/562988877.db2.gz INIACONCMFFDIC-AREMUKBSSA-N 1 2 499.611 5.224 1 0 JKAFLO COc1ccccc1N1CC[NH+](CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 ZINC000013761789 562990168 /nfs/dbraw/zinc/99/01/68/562990168.db2.gz LNGUSSHELAJOGC-UHFFFAOYSA-N 1 2 496.607 5.562 1 0 JKAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@@H]2N3Cc2ccccc2)cc1 ZINC000013797550 562993393 /nfs/dbraw/zinc/99/33/93/562993393.db2.gz BNHHOLFSTKWHNP-PXJZQJOASA-N 1 2 455.602 6.360 1 0 JKAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@@H]2N3Cc2ccccc2)cc1 ZINC000013797550 562993396 /nfs/dbraw/zinc/99/33/96/562993396.db2.gz BNHHOLFSTKWHNP-PXJZQJOASA-N 1 2 455.602 6.360 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]cn2Cc2ccccc2)c2ccccc2C1 ZINC000013803039 562994634 /nfs/dbraw/zinc/99/46/34/562994634.db2.gz VAAZAFPELPRBBL-UHFFFAOYSA-N 1 2 472.592 5.747 1 0 JKAFLO O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803090 562994663 /nfs/dbraw/zinc/99/46/63/562994663.db2.gz NKVDSSYZHNHJPX-UHFFFAOYSA-N 1 2 494.620 5.441 1 0 JKAFLO O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803090 562994665 /nfs/dbraw/zinc/99/46/65/562994665.db2.gz NKVDSSYZHNHJPX-UHFFFAOYSA-N 1 2 494.620 5.441 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1cccc2ccccc21 ZINC000013813391 562996017 /nfs/dbraw/zinc/99/60/17/562996017.db2.gz GNEPJAOLPFUJSS-DEOSSOPVSA-N 1 2 489.417 5.305 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1cccc2ccccc21 ZINC000013813391 562996019 /nfs/dbraw/zinc/99/60/19/562996019.db2.gz GNEPJAOLPFUJSS-DEOSSOPVSA-N 1 2 489.417 5.305 1 0 JKAFLO O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813354 562996033 /nfs/dbraw/zinc/99/60/33/562996033.db2.gz MBJJHLJOSUDQLT-HHHXNRCGSA-N 1 2 472.592 5.837 1 0 JKAFLO O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813354 562996035 /nfs/dbraw/zinc/99/60/35/562996035.db2.gz MBJJHLJOSUDQLT-HHHXNRCGSA-N 1 2 472.592 5.837 1 0 JKAFLO CCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827659 562998687 /nfs/dbraw/zinc/99/86/87/562998687.db2.gz BQLVPLYOZSZSIY-UHFFFAOYSA-N 1 2 455.002 6.293 1 0 JKAFLO CCCCCNC(=O)Nc1cccc(OCCCn2c[nH+]c(-c3ccccc3)c2C)c1N(C)C ZINC000013827621 562998694 /nfs/dbraw/zinc/99/86/94/562998694.db2.gz LRVUGZAEMOZNTD-UHFFFAOYSA-N 1 2 463.626 5.705 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1SC ZINC000013827650 562998699 /nfs/dbraw/zinc/99/86/99/562998699.db2.gz LUHUSNWDFNOBFO-UHFFFAOYSA-N 1 2 466.651 6.361 1 0 JKAFLO Nc1nc2[nH]c(Cc3ccc(Cl)cc3Cl)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000013859510 563001672 /nfs/dbraw/zinc/00/16/72/563001672.db2.gz KKIBGZAKMLYCDQ-UHFFFAOYSA-N 1 2 463.166 5.944 1 0 JKAFLO COc1ccc(C[NH+]2CCN(C(=O)CCn3cc(C)c4ccccc43)CC2)cc1OCc1ccccc1 ZINC000013864336 563003974 /nfs/dbraw/zinc/00/39/74/563003974.db2.gz RXWYCJKVGBGHNC-UHFFFAOYSA-N 1 2 497.639 5.272 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC ZINC000016052728 563012944 /nfs/dbraw/zinc/01/29/44/563012944.db2.gz RNHWXYKRVZUXGO-UHFFFAOYSA-N 1 2 491.931 6.129 1 0 in-vitro JKAFLO CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@@H](C)C[N@H+]12 ZINC000017198256 563013732 /nfs/dbraw/zinc/01/37/32/563013732.db2.gz FAKMIAZIJZGHPT-WOPWWUTRSA-N 1 2 467.612 7.459 1 0 JKAFLO CC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@]2(c3ccccc3)C(=O)[C@@H](C)C[N@@H+]12 ZINC000017198256 563013733 /nfs/dbraw/zinc/01/37/33/563013733.db2.gz FAKMIAZIJZGHPT-WOPWWUTRSA-N 1 2 467.612 7.459 1 0 JKAFLO CC(C)(C)c1ccc(CN2c3ccccc3[N@@H+](CC(=O)c3ccc(-c4ccccc4)cc3)C2=N)cc1 ZINC000020010988 563015495 /nfs/dbraw/zinc/01/54/95/563015495.db2.gz UFLDZLKEKWGTQH-UHFFFAOYSA-N 1 2 473.620 6.818 1 0 JKAFLO CC(C)(C)c1ccc(CN2c3ccccc3[N@H+](CC(=O)c3ccc(-c4ccccc4)cc3)C2=N)cc1 ZINC000020010988 563015498 /nfs/dbraw/zinc/01/54/98/563015498.db2.gz UFLDZLKEKWGTQH-UHFFFAOYSA-N 1 2 473.620 6.818 1 0 JKAFLO Fc1ccc([C@@H](OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022925604 563017633 /nfs/dbraw/zinc/01/76/33/563017633.db2.gz LKHJTNMKBCYRBQ-DHOYSUIYSA-N 1 2 465.012 5.916 1 0 JKAFLO Fc1ccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925590 563017658 /nfs/dbraw/zinc/01/76/58/563017658.db2.gz LGEBSRLTDNIQDY-OWOJBTEDSA-N 1 2 466.547 5.541 1 0 JKAFLO O[C@@H](COc1cccc2ncccc21)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934402 563018774 /nfs/dbraw/zinc/01/87/74/563018774.db2.gz WGNDBFMIYKCGFI-IRPSRAIASA-N 1 2 488.031 5.035 1 0 JKAFLO Fc1ccc(C(OCCN2CC[NH+](Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1 ZINC000022938633 563019229 /nfs/dbraw/zinc/01/92/29/563019229.db2.gz DGCVIJKIYVPQOI-UHFFFAOYSA-N 1 2 461.556 5.370 1 0 JKAFLO Fc1ccc(C(OCC[NH+]2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1 ZINC000022938619 563019270 /nfs/dbraw/zinc/01/92/70/563019270.db2.gz JGDQTUYVDMVTLR-UHFFFAOYSA-N 1 2 478.608 6.103 1 0 JKAFLO Oc1ccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022939408 563019377 /nfs/dbraw/zinc/01/93/77/563019377.db2.gz PLFIENBMRIJZNH-OWOJBTEDSA-N 1 2 464.556 5.107 1 0 JKAFLO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022941408 563019839 /nfs/dbraw/zinc/01/98/39/563019839.db2.gz SUUFLJYOAPRJGV-RBTNQOKQSA-N 1 2 460.021 5.025 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(Cc2c[nH+]c[nH]2)C(C2CCCCC2)C2CCCCC2)cc1 ZINC000026269144 563024985 /nfs/dbraw/zinc/02/49/85/563024985.db2.gz DEBLQKXKNVTXIJ-UHFFFAOYSA-N 1 2 487.710 6.309 1 0 JKAFLO CCCCOc1ccc(S(=O)(=O)N(Cc2c[nH]c[nH+]2)C(C2CCCCC2)C2CCCCC2)cc1 ZINC000026269144 563024987 /nfs/dbraw/zinc/02/49/87/563024987.db2.gz DEBLQKXKNVTXIJ-UHFFFAOYSA-N 1 2 487.710 6.309 1 0 JKAFLO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCCCn1cc[nH+]c1 ZINC000026568683 563029818 /nfs/dbraw/zinc/02/98/18/563029818.db2.gz QSFOYCZPHALXMC-JWQCQUIFSA-N 1 2 490.648 5.602 1 0 JKAFLO CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672467 563033424 /nfs/dbraw/zinc/03/34/24/563033424.db2.gz PNMQIZPYVCFGFE-YADHBBJMSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672467 563033425 /nfs/dbraw/zinc/03/34/25/563033425.db2.gz PNMQIZPYVCFGFE-YADHBBJMSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672471 563033429 /nfs/dbraw/zinc/03/34/29/563033429.db2.gz PNMQIZPYVCFGFE-VXKWHMMOSA-N 1 2 490.688 6.981 1 0 JKAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)Nc2ccccc2)CC1 ZINC000026672471 563033430 /nfs/dbraw/zinc/03/34/30/563033430.db2.gz PNMQIZPYVCFGFE-VXKWHMMOSA-N 1 2 490.688 6.981 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C=C(c2ccccc2)c2ccccc2)C1C(=O)OCC ZINC000027523914 563045269 /nfs/dbraw/zinc/04/52/69/563045269.db2.gz ITJGAWPNXLMVFX-MFOJXTESSA-N 1 2 493.603 6.990 1 0 JKAFLO O=C(CCCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000027711340 563049742 /nfs/dbraw/zinc/04/97/42/563049742.db2.gz UVHRXWBHJBCAME-UHFFFAOYSA-N 1 2 462.515 6.459 1 0 JKAFLO O=C(CCCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 ZINC000027711340 563049743 /nfs/dbraw/zinc/04/97/43/563049743.db2.gz UVHRXWBHJBCAME-UHFFFAOYSA-N 1 2 462.515 6.459 1 0 JKAFLO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[NH+](C)C)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000027878777 563052622 /nfs/dbraw/zinc/05/26/22/563052622.db2.gz HIUFPIIOMDWXFN-VLEWBYCOSA-N 1 2 471.770 7.501 1 0 JKAFLO COc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028235382 563058430 /nfs/dbraw/zinc/05/84/30/563058430.db2.gz YVBBLNMCCZXICN-MUUNZHRXSA-N 1 2 488.418 7.353 1 0 JKAFLO Cc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028241335 563058752 /nfs/dbraw/zinc/05/87/52/563058752.db2.gz OIHCNOSJXCIHKC-NDEPHWFRSA-N 1 2 472.419 7.653 1 0 JKAFLO CC(C)COC(=O)N[C@]1(C(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)cc2)CCc2ccccc2C1 ZINC000028355455 563061346 /nfs/dbraw/zinc/06/13/46/563061346.db2.gz BTYYGEMIYIXZCY-SSEXGKCCSA-N 1 2 493.692 6.053 1 0 JKAFLO CCCn1cc(-c2ccc(Cl)cc2Cl)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028467271 563065085 /nfs/dbraw/zinc/06/50/85/563065085.db2.gz DSDNTRYDVLPPQS-QHCPKHFHSA-N 1 2 479.238 8.013 1 0 JKAFLO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCCC3)c1 ZINC000028522862 563066634 /nfs/dbraw/zinc/06/66/34/563066634.db2.gz ZBIPNXHCIBNIDS-CUNXSJBXSA-N 1 2 486.660 5.528 1 0 JKAFLO FC(F)(F)c1cnc(Nc2ccc3[nH]c[nH+]c3c2)nc1Oc1ccc(Br)cc1 ZINC000028523645 563066889 /nfs/dbraw/zinc/06/68/89/563066889.db2.gz ODTXXSYQUPRGHZ-UHFFFAOYSA-N 1 2 450.218 5.670 1 0 JKAFLO Brc1cnc(Nc2ccc(Oc3cccnc3)cc2)nc1Nc1ccc2[nH]c[nH+]c2c1 ZINC000028523911 563067061 /nfs/dbraw/zinc/06/70/61/563067061.db2.gz YFUXGSNLCYWGKQ-UHFFFAOYSA-N 1 2 474.322 5.790 1 0 JKAFLO FC(F)(F)c1cc(-c2ccc(Br)cc2)nn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000028568194 563070002 /nfs/dbraw/zinc/07/00/02/563070002.db2.gz UFSYSYDDBATPOT-UHFFFAOYSA-N 1 2 452.661 6.522 1 0 JKAFLO C[C@@H]1C[N@H+]([C@@H](c2ccccc2)c2ccc3c(c2)C[NH+](CCC(=O)[O-])C3)[C@@H](C)CN1Cc1ccccc1 ZINC000028570505 563070734 /nfs/dbraw/zinc/07/07/34/563070734.db2.gz NOSKUSRLRUKLHV-OXYPMYLPSA-N 1 2 483.656 5.161 1 0 JKAFLO C[C@@H]1C[N@@H+]([C@@H](c2ccccc2)c2ccc3c(c2)C[NH+](CCC(=O)[O-])C3)[C@@H](C)CN1Cc1ccccc1 ZINC000028570505 563070736 /nfs/dbraw/zinc/07/07/36/563070736.db2.gz NOSKUSRLRUKLHV-OXYPMYLPSA-N 1 2 483.656 5.161 1 0 JKAFLO C[C@@H]1C[NH+]([C@@H](c2ccccc2)c2ccc3c(c2)C[N@@H+](CCC(=O)[O-])C3)[C@@H](C)CN1Cc1ccccc1 ZINC000028570505 563070738 /nfs/dbraw/zinc/07/07/38/563070738.db2.gz NOSKUSRLRUKLHV-OXYPMYLPSA-N 1 2 483.656 5.161 1 0 JKAFLO C[C@@H]1C[NH+]([C@@H](c2ccccc2)c2ccc3c(c2)C[N@H+](CCC(=O)[O-])C3)[C@@H](C)CN1Cc1ccccc1 ZINC000028570505 563070740 /nfs/dbraw/zinc/07/07/40/563070740.db2.gz NOSKUSRLRUKLHV-OXYPMYLPSA-N 1 2 483.656 5.161 1 0 JKAFLO Clc1ccc([C@@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028766690 563078722 /nfs/dbraw/zinc/07/87/22/563078722.db2.gz TVWSBRQBUUFOSI-RBUKOAKNSA-N 1 2 454.151 5.594 1 0 JKAFLO Clc1ccc([C@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028766692 563078785 /nfs/dbraw/zinc/07/87/85/563078785.db2.gz TVWSBRQBUUFOSI-RTBURBONSA-N 1 2 454.151 5.594 1 0 JKAFLO O=C(c1ccco1)N1CCN(C(=O)c2ccc(Nc3cc[nH+]c4cc(C(F)(F)F)ccc34)cc2)CC1 ZINC000028767450 563078928 /nfs/dbraw/zinc/07/89/28/563078928.db2.gz WLVLFTIJIIDIAZ-UHFFFAOYSA-N 1 2 494.473 5.188 1 0 JKAFLO CCCN[C@H](c1c(Cl)cc(O)cc1Cl)[C@H]([NH2+]CCC)c1c(Cl)cc(O)cc1Cl ZINC000028768980 563078939 /nfs/dbraw/zinc/07/89/39/563078939.db2.gz NFAUBICPOYADJV-WOJBJXKFSA-N 1 2 466.236 6.493 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@H](CCc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028768451 563079002 /nfs/dbraw/zinc/07/90/02/563079002.db2.gz AXKSQIQFNQEZRZ-RPLLCQBOSA-N 1 2 479.407 6.758 1 0 JKAFLO O=C(NCc1ccccc1)c1ccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2cccc(Cl)c2)cc1 ZINC000028820390 563080689 /nfs/dbraw/zinc/08/06/89/563080689.db2.gz UVVQIXMRMAMSGI-SANMLTNESA-N 1 2 456.977 5.141 1 0 JKAFLO CCN(CCCCCCn1c(C)[nH+]c(-c2ccccc2)c1-c1ccccc1)C(=O)Oc1ccccc1F ZINC000028821692 563080693 /nfs/dbraw/zinc/08/06/93/563080693.db2.gz OVLAVPWELRYGPU-UHFFFAOYSA-N 1 2 499.630 7.746 1 0 JKAFLO O=C(C[NH2+]Cc1ccncc1)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822262 563081057 /nfs/dbraw/zinc/08/10/57/563081057.db2.gz JQCBXYWDOULPSZ-UHFFFAOYSA-N 1 2 487.563 5.144 1 0 JKAFLO O=C(C[NH2+]Cc1ccncc1)Nc1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822262 563081058 /nfs/dbraw/zinc/08/10/58/563081058.db2.gz JQCBXYWDOULPSZ-UHFFFAOYSA-N 1 2 487.563 5.144 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)Cc1c-2[nH]nc1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952644 563087665 /nfs/dbraw/zinc/08/76/65/563087665.db2.gz BIOUQQNSXHTKMG-UHFFFAOYSA-N 1 2 497.595 5.130 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+]1CCOCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952644 563087666 /nfs/dbraw/zinc/08/76/66/563087666.db2.gz BIOUQQNSXHTKMG-UHFFFAOYSA-N 1 2 497.595 5.130 1 0 JKAFLO CC[N@@H+]1CCC[C@@H](Oc2cc3c(cc2OC)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)C1 ZINC000028952782 563087742 /nfs/dbraw/zinc/08/77/42/563087742.db2.gz WRHZCCZUASIHNU-XMMPIXPASA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@H+]1CCC[C@@H](Oc2cc3c(cc2OC)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)C1 ZINC000028952782 563087743 /nfs/dbraw/zinc/08/77/43/563087743.db2.gz WRHZCCZUASIHNU-XMMPIXPASA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@@H+]1CCC[C@@H](Oc2cc3c(cc2OC)Cc2c-3n[nH]c2-c2ccc(-c3ccc(O)cc3)cc2)C1 ZINC000028952782 563087744 /nfs/dbraw/zinc/08/77/44/563087744.db2.gz WRHZCCZUASIHNU-XMMPIXPASA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@H+]1CCC[C@@H](Oc2cc3c(cc2OC)Cc2c-3n[nH]c2-c2ccc(-c3ccc(O)cc3)cc2)C1 ZINC000028952782 563087745 /nfs/dbraw/zinc/08/77/45/563087745.db2.gz WRHZCCZUASIHNU-XMMPIXPASA-N 1 2 481.596 5.892 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@@H+]1CCc2cccc(C(F)(F)F)c2C1 ZINC000029053826 563093242 /nfs/dbraw/zinc/09/32/42/563093242.db2.gz WHPOPVNAZREUII-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@H+]1CCc2cccc(C(F)(F)F)c2C1 ZINC000029053826 563093243 /nfs/dbraw/zinc/09/32/43/563093243.db2.gz WHPOPVNAZREUII-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@@H+]1CCc2cccc(C(F)(F)F)c2C1 ZINC000029053829 563093246 /nfs/dbraw/zinc/09/32/46/563093246.db2.gz WHPOPVNAZREUII-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@H+]1CCc2cccc(C(F)(F)F)c2C1 ZINC000029053829 563093247 /nfs/dbraw/zinc/09/32/47/563093247.db2.gz WHPOPVNAZREUII-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@@H]1CCCc2[nH+]c(-c3ccccc3C(C)C)cc(OC)c21 ZINC000029053785 563093291 /nfs/dbraw/zinc/09/32/91/563093291.db2.gz DGSPLOHGPZJAPM-GDLZYMKVSA-N 1 2 450.626 7.938 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3F)c2cc1OC ZINC000029124200 563094419 /nfs/dbraw/zinc/09/44/19/563094419.db2.gz XIRQUSOSPFDYMI-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccncc4)c3)c2cc1OC ZINC000029134096 563097629 /nfs/dbraw/zinc/09/76/29/563097629.db2.gz PHUIVAKJVUJLDO-UHFFFAOYSA-N 1 2 451.482 5.845 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4ccccn4)c3)c2cc1OC ZINC000029134183 563097767 /nfs/dbraw/zinc/09/77/67/563097767.db2.gz AFNDEYWFNPXTKJ-UHFFFAOYSA-N 1 2 451.482 5.845 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)c2cc1OC ZINC000029134547 563097883 /nfs/dbraw/zinc/09/78/83/563097883.db2.gz XBINIPRQWSOQIE-UHFFFAOYSA-N 1 2 457.486 5.475 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC ZINC000029134419 563097939 /nfs/dbraw/zinc/09/79/39/563097939.db2.gz LXBUSRPKZONHPE-UHFFFAOYSA-N 1 2 491.931 6.129 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2cccc(Oc3ccccc3)c2)CCN1c1ccc(Cl)cc1 ZINC000029213299 563098603 /nfs/dbraw/zinc/09/86/03/563098603.db2.gz BPPQKJVLUWXNRM-UHFFFAOYSA-N 1 2 472.976 5.226 1 0 JKAFLO C[NH+](C)Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12 ZINC000029477199 563105015 /nfs/dbraw/zinc/10/50/15/563105015.db2.gz ZTFOFQBUMXTOMC-XMMPIXPASA-N 1 2 464.548 5.084 1 0 JKAFLO COc1ccc(C(=C/C=C/C(=O)N[C@H](C)CCCc2ccc[nH+]c2C)c2ccc(OC)cc2)cc1 ZINC000029484815 563105494 /nfs/dbraw/zinc/10/54/94/563105494.db2.gz UFAWSQABWCUAFQ-UCUTXXDUSA-N 1 2 470.613 5.923 1 0 JKAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@H]2N3Cc2ccccc2)cc1 ZINC000029545290 563105933 /nfs/dbraw/zinc/10/59/33/563105933.db2.gz BNHHOLFSTKWHNP-YTMVLYRLSA-N 1 2 455.602 6.360 1 0 JKAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@H]2N3Cc2ccccc2)cc1 ZINC000029545290 563105935 /nfs/dbraw/zinc/10/59/35/563105935.db2.gz BNHHOLFSTKWHNP-YTMVLYRLSA-N 1 2 455.602 6.360 1 0 JKAFLO Cc1ccc(C(C)C)cc1NC(=O)Nc1ccc(-c2ccc(C[NH+]3CCOCC3)nc2)c2ccccc12 ZINC000033973619 563111503 /nfs/dbraw/zinc/11/15/03/563111503.db2.gz SEHRPXLAFSFMSI-UHFFFAOYSA-N 1 2 494.639 6.810 1 0 JKAFLO O=C(CCCCC(c1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034013431 563111718 /nfs/dbraw/zinc/11/17/18/563111718.db2.gz YBINNPIWNMGBFX-NTCAYCPXSA-N 1 2 452.642 6.237 1 0 JKAFLO O=S(=O)(c1ccc2ccccc2c1)N(CCN(Cc1c[nH+]c[nH]1)c1ccccc1)Cc1ccccc1 ZINC000035049856 563118509 /nfs/dbraw/zinc/11/85/09/563118509.db2.gz MIIBPBXJXLTVFH-UHFFFAOYSA-N 1 2 496.636 5.461 1 0 JKAFLO O=S(=O)(c1ccc2ccccc2c1)N(CCN(Cc1c[nH]c[nH+]1)c1ccccc1)Cc1ccccc1 ZINC000035049856 563118511 /nfs/dbraw/zinc/11/85/11/563118511.db2.gz MIIBPBXJXLTVFH-UHFFFAOYSA-N 1 2 496.636 5.461 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000035974872 563121592 /nfs/dbraw/zinc/12/15/92/563121592.db2.gz RLEMIIBGFDBVBD-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO O=C1[C@H](Cc2ccccc2)Nc2[nH+]cnc(N3CCc4ccccc4C3)c2N1Cc1ccc(Cl)cc1 ZINC000036382399 563128008 /nfs/dbraw/zinc/12/80/08/563128008.db2.gz RDZQYIXINFQISV-VWLOTQADSA-N 1 2 496.014 5.263 3 0 JKAFLO O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(C[NH+]3CCOCC3)ccc2c1 ZINC000038149750 563132137 /nfs/dbraw/zinc/13/21/37/563132137.db2.gz UBGBTGVLKSVQKG-UHFFFAOYSA-N 1 2 489.000 5.148 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(NC(=O)Nc5ccc(C)cc5)nn(C)c4c3)c2cc1OC ZINC000038323521 563133904 /nfs/dbraw/zinc/13/39/04/563133904.db2.gz ILJAQTWNHCZSRL-UHFFFAOYSA-N 1 2 483.528 5.883 1 0 JKAFLO CCC(=O)O[C@H](c1ccccc1)[C@@H](c1ccccc1)N1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000039239011 563136497 /nfs/dbraw/zinc/13/64/97/563136497.db2.gz NGBKHOCUOBOWPM-FQLXRVMXSA-N 1 2 458.602 5.249 1 0 JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1 ZINC000039396899 563136825 /nfs/dbraw/zinc/13/68/25/563136825.db2.gz QBPWUUFVVAIYKZ-VSGBNLITSA-N 1 2 474.988 6.027 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4cc(NC(=O)Cc5ccccc5)ccc4c3)c2cc1OC ZINC000040392783 563138066 /nfs/dbraw/zinc/13/80/66/563138066.db2.gz DGLTXEQNNUCPHH-UHFFFAOYSA-N 1 2 464.521 6.379 1 0 JKAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(C)=O)s3)c2cc1OC ZINC000040394516 563138788 /nfs/dbraw/zinc/13/87/88/563138788.db2.gz JFNQBWFEGWHHDQ-UHFFFAOYSA-N 1 2 476.476 5.905 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C(CC[NH+]1CCCC1)=C(C)C2 ZINC000040403276 563139738 /nfs/dbraw/zinc/13/97/38/563139738.db2.gz SNXKTAGJZJNICJ-UHFFFAOYSA-N 1 2 487.090 6.479 1 0 JKAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=S)s3)c2cc1OC ZINC000040410282 563140593 /nfs/dbraw/zinc/14/05/93/563140593.db2.gz ILMBJKKVPWRVCZ-UHFFFAOYSA-N 1 2 493.532 5.336 1 0 JKAFLO CCc1nc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)c(C)o1 ZINC000040424294 563142724 /nfs/dbraw/zinc/14/27/24/563142724.db2.gz LQRMQFOHQSAEJO-UHFFFAOYSA-N 1 2 457.622 5.708 1 0 JKAFLO CC(C)N(C)c1[nH]c2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2[nH+]1 ZINC000040429895 563143466 /nfs/dbraw/zinc/14/34/66/563143466.db2.gz FDNKPZZCTRKFKS-UHFFFAOYSA-N 1 2 453.468 5.741 1 0 JKAFLO Cc1cccc(C)c1/C=C/n1cnc2c1nc(-n1cc[nH+]c1)nc2Nc1ccc(P(C)(C)=O)cc1 ZINC000040860000 563149850 /nfs/dbraw/zinc/14/98/50/563149850.db2.gz NWUCBGDFEQGJTP-WYMLVPIESA-N 1 2 483.516 5.248 1 0 JKAFLO COc1ccc(Nc2nn(C)c3cc(Oc4cc[nH+]c5cc(OC)c(OC)cc54)ccc23)cc1 ZINC000040865342 563150907 /nfs/dbraw/zinc/15/09/07/563150907.db2.gz FCOZEUAHNZKOTH-UHFFFAOYSA-N 1 2 456.502 5.683 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(NC(=O)c5ccccc5Cl)nn(C)c4c3)c2cc1OC ZINC000040866860 563151233 /nfs/dbraw/zinc/15/12/33/563151233.db2.gz GHCMVQJBDMHMAH-UHFFFAOYSA-N 1 2 488.931 5.837 1 0 JKAFLO COc1cccc(CNc2nc3ccc(Oc4cc[nH+]c5cc(OC)c(OC)cc54)cc3s2)c1 ZINC000040917706 563155983 /nfs/dbraw/zinc/15/59/83/563155983.db2.gz GCPPVCWHGSQHNK-UHFFFAOYSA-N 1 2 473.554 6.275 1 0 JKAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N[C@H](C)C2CCCCC2)c1 ZINC000040933252 563156819 /nfs/dbraw/zinc/15/68/19/563156819.db2.gz MEKDXEZSIOAKHN-GOSISDBHSA-N 1 2 468.642 6.500 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(NC[C@H](C)c3ccccc3)c2)[nH]1 ZINC000040933563 563156856 /nfs/dbraw/zinc/15/68/56/563156856.db2.gz BYIAYENVBGBGEU-INIZCTEOSA-N 1 2 468.548 7.095 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2Br)cc1-c1ccccc1 ZINC000040952522 563159903 /nfs/dbraw/zinc/15/99/03/563159903.db2.gz UTIXQJRLXYLXMZ-UHFFFAOYSA-N 1 2 476.374 5.760 1 0 JKAFLO Cc1nc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)c(C)s1 ZINC000040953636 563160257 /nfs/dbraw/zinc/16/02/57/563160257.db2.gz UPLCTRLTSHQOLU-UHFFFAOYSA-N 1 2 459.663 5.923 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C(C)(C)C)cc2)cc1-c1ccccc1 ZINC000040972736 563161395 /nfs/dbraw/zinc/16/13/95/563161395.db2.gz BREMWIJMXMDFFX-UHFFFAOYSA-N 1 2 453.586 6.295 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(NC3CCCC3)nc[nH+]2)c2cccc(Br)c2)cc1 ZINC000043061769 563165791 /nfs/dbraw/zinc/16/57/91/563165791.db2.gz FMPLBYOVGRLLFT-LJQANCHMSA-N 1 2 485.857 6.685 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(NC3CCCC3)[nH+]cn2)c2cccc(Br)c2)cc1 ZINC000043061769 563165793 /nfs/dbraw/zinc/16/57/93/563165793.db2.gz FMPLBYOVGRLLFT-LJQANCHMSA-N 1 2 485.857 6.685 1 0 JKAFLO COc1ccc(-c2[nH+]c3c(Br)cc(Br)cn3c2NC2CCCC2)cc1O ZINC000043063753 563165901 /nfs/dbraw/zinc/16/59/01/563165901.db2.gz IRYMELBIMMPQRF-UHFFFAOYSA-N 1 2 481.188 5.595 1 0 JKAFLO CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc[nH+]1 ZINC000043064993 563165978 /nfs/dbraw/zinc/16/59/78/563165978.db2.gz WFJFNLUJCRIUNK-HTAPYJJXSA-N 1 2 487.873 6.931 1 0 JKAFLO CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)[nH+]cn1 ZINC000043064993 563165979 /nfs/dbraw/zinc/16/59/79/563165979.db2.gz WFJFNLUJCRIUNK-HTAPYJJXSA-N 1 2 487.873 6.931 1 0 JKAFLO CCCCc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc[nH+]1 ZINC000043074435 563166645 /nfs/dbraw/zinc/16/66/45/563166645.db2.gz JHLBTPQJHDDJIR-GAJHUEQPSA-N 1 2 472.858 7.062 1 0 JKAFLO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)[NH2+]C23CCCC3)c1 ZINC000043122385 563167624 /nfs/dbraw/zinc/16/76/24/563167624.db2.gz NNRUHRCMXVRSMN-QFQXNSOFSA-N 1 2 472.633 5.137 1 0 JKAFLO Fc1ccc2nc(-c3cccc(-c4cccc(C[NH+]5CCN(c6cnccn6)CC5)c4)c3)[nH]c2c1 ZINC000045167170 563172995 /nfs/dbraw/zinc/17/29/95/563172995.db2.gz DJQLYRGZVHKBPB-UHFFFAOYSA-N 1 2 464.548 5.148 1 0 JKAFLO NC(=O)c1c[nH+]c2cc(-c3ccoc3)ccc2c1Nc1ccc(NC(=O)Nc2ccccc2Cl)cc1 ZINC000045167658 563173292 /nfs/dbraw/zinc/17/32/92/563173292.db2.gz TWYNPVVYXXQFBZ-UHFFFAOYSA-N 1 2 497.942 6.635 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5ccc(O)cc5)c4)c3c[nH+]2)cc1OC ZINC000045167773 563173364 /nfs/dbraw/zinc/17/33/64/563173364.db2.gz IJUGXJFGNXBBTN-UHFFFAOYSA-N 1 2 495.539 5.273 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)[C@@H](C)CN5CC[NH+](C)CC5)cc4)s3)nc21 ZINC000045191434 563175833 /nfs/dbraw/zinc/17/58/33/563175833.db2.gz FIPNPIXGSYHJAY-IBGZPJMESA-N 1 2 473.646 5.089 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@@H](C)C(C)C)c2c1 ZINC000045192089 563176200 /nfs/dbraw/zinc/17/62/00/563176200.db2.gz RMTFVQFRECCEER-SJORKVTESA-N 1 2 463.047 6.036 1 0 JKAFLO OCC[NH+]1CCN(Cc2ccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)cc2)CC1 ZINC000045194844 563177294 /nfs/dbraw/zinc/17/72/94/563177294.db2.gz RKYLSMWIKCMBFJ-UHFFFAOYSA-N 1 2 480.534 5.026 1 0 JKAFLO OCCN1CC[NH+](Cc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)CC1 ZINC000045194844 563177295 /nfs/dbraw/zinc/17/72/95/563177295.db2.gz RKYLSMWIKCMBFJ-UHFFFAOYSA-N 1 2 480.534 5.026 1 0 JKAFLO Cn1c[nH+]c(CCNC(=O)c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)s3)cc2)c1 ZINC000045196297 563177806 /nfs/dbraw/zinc/17/78/06/563177806.db2.gz JTGVOTQANFTSKH-UHFFFAOYSA-N 1 2 495.530 5.683 1 0 JKAFLO COc1ccc(Cn2c[nH+]cc2CN(CCC(C)C)C(=O)c2ccc(Cl)nc2Cl)cc1 ZINC000045229307 563180822 /nfs/dbraw/zinc/18/08/22/563180822.db2.gz HBANXAARKZNBAE-UHFFFAOYSA-N 1 2 461.393 5.330 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2cncc(-c3c(F)cccc3F)c2c1 ZINC000045252911 563182003 /nfs/dbraw/zinc/18/20/03/563182003.db2.gz NORYEFIWLWVYDJ-MHZLTWQESA-N 1 2 475.926 6.505 1 0 JKAFLO CC(=O)Nc1[nH+]cnc2c1ccn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000045254052 563182305 /nfs/dbraw/zinc/18/23/05/563182305.db2.gz LEKOJSPPEXEAFY-UHFFFAOYSA-N 1 2 488.857 5.695 1 0 JKAFLO Cc1cc(Oc2cc[nH+]c(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C ZINC000045285289 563183791 /nfs/dbraw/zinc/18/37/91/563183791.db2.gz VTKXXNOAGGALPW-UHFFFAOYSA-N 1 2 453.546 5.528 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@H]2c1cccs1 ZINC000045286167 563183989 /nfs/dbraw/zinc/18/39/89/563183989.db2.gz NIHUXOYPODONJS-XESKFAIZSA-N 1 2 494.660 6.800 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@H]2c1cccs1 ZINC000045286167 563183990 /nfs/dbraw/zinc/18/39/90/563183990.db2.gz NIHUXOYPODONJS-XESKFAIZSA-N 1 2 494.660 6.800 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1cccc2ccccc21 ZINC000045287920 563184280 /nfs/dbraw/zinc/18/42/80/563184280.db2.gz MBFCTGRKHPYCAH-QLQSRUBLSA-N 1 2 495.022 6.786 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1cccc2ccccc21 ZINC000045287920 563184281 /nfs/dbraw/zinc/18/42/81/563184281.db2.gz MBFCTGRKHPYCAH-QLQSRUBLSA-N 1 2 495.022 6.786 1 0 JKAFLO CNc1ncc2cc(-c3c(C)ccc4c3cc[nH+]c4Nc3ccc4c(c3)NC(=O)C4(C)C)ccc2n1 ZINC000045290146 563184903 /nfs/dbraw/zinc/18/49/03/563184903.db2.gz YEUIDIRYOPOAPU-UHFFFAOYSA-N 1 2 474.568 6.168 1 0 JKAFLO Clc1ccc(-c2nc(N3CCN(c4cccc[nH+]4)CC3)nc3c2CCc2ccccc2-3)cc1 ZINC000045299073 563185243 /nfs/dbraw/zinc/18/52/43/563185243.db2.gz KYTQOUOTBZDCED-UHFFFAOYSA-N 1 2 453.977 5.284 1 0 JKAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)C1 ZINC000045316142 563187427 /nfs/dbraw/zinc/18/74/27/563187427.db2.gz UFCQQICDUVMVOA-REWPJTCUSA-N 1 2 491.599 5.713 1 0 JKAFLO Cc1nc2c(ncnc2-n2cc(Cn3cc[nH+]c3)c3ccccc32)n1-c1ccc(Cl)cc1Cl ZINC000045335051 563189771 /nfs/dbraw/zinc/18/97/71/563189771.db2.gz KJJGSHNKBZSXPR-UHFFFAOYSA-N 1 2 474.355 5.619 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045356879 563192488 /nfs/dbraw/zinc/19/24/88/563192488.db2.gz DOVZOQYQXHNCCN-SSEXGKCCSA-N 1 2 496.054 6.546 1 0 JKAFLO Cc1cc2[nH+]c(N3CCOCC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045358304 563192676 /nfs/dbraw/zinc/19/26/76/563192676.db2.gz XWRLQCJRVZWDKN-UHFFFAOYSA-N 1 2 477.649 5.673 1 0 JKAFLO Cc1cc2[nH+]c(N3CCC(O)CC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045358641 563192751 /nfs/dbraw/zinc/19/27/51/563192751.db2.gz IKTAVEUKRDRTFX-UHFFFAOYSA-N 1 2 491.676 5.798 1 0 JKAFLO C[C@H](CC(=O)NC1CCCCC1)CC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045371490 563193778 /nfs/dbraw/zinc/19/37/78/563193778.db2.gz OOSKVSGVEVXFST-KPURRNSFSA-N 1 2 496.095 5.439 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@H]1CC[N@@H+](C)C1)=CC2 ZINC000045384205 563194209 /nfs/dbraw/zinc/19/42/09/563194209.db2.gz NGBBXIRILCUSGB-INIZCTEOSA-N 1 2 459.036 5.555 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C([C@H]1CC[N@H+](C)C1)=CC2 ZINC000045384205 563194210 /nfs/dbraw/zinc/19/42/10/563194210.db2.gz NGBBXIRILCUSGB-INIZCTEOSA-N 1 2 459.036 5.555 1 0 JKAFLO COC(=O)[C@H](Cc1c2ccccc2sc1-c1ccc(C(F)(F)F)cc1)[NH2+]Cc1ccccc1 ZINC000045386446 563194459 /nfs/dbraw/zinc/19/44/59/563194459.db2.gz USAJXYMNIJNZBP-QFIPXVFZSA-N 1 2 469.528 6.461 1 0 JKAFLO Cc1cc2[nH+]c(N3CCCC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045386482 563194485 /nfs/dbraw/zinc/19/44/85/563194485.db2.gz JYOKTWHLIPNNMQ-UHFFFAOYSA-N 1 2 461.650 6.437 1 0 JKAFLO Cc1cc2[nH+]c(N3CCCC[C@@H]3C)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045389870 563195000 /nfs/dbraw/zinc/19/50/00/563195000.db2.gz KCFOGMXUCLRNQE-NRFANRHFSA-N 1 2 489.704 7.215 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049034179 563198341 /nfs/dbraw/zinc/19/83/41/563198341.db2.gz YIWKJQXEQMOKSF-VXKKWXABSA-N 1 2 481.974 5.529 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049034179 563198342 /nfs/dbraw/zinc/19/83/42/563198342.db2.gz YIWKJQXEQMOKSF-VXKKWXABSA-N 1 2 481.974 5.529 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@H+](C)Cc4ccco4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049036112 563198831 /nfs/dbraw/zinc/19/88/31/563198831.db2.gz ZNNKBQNFYCKCRP-UHFFFAOYSA-N 1 2 450.892 5.947 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@@H+](C)Cc4ccco4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049036112 563198833 /nfs/dbraw/zinc/19/88/33/563198833.db2.gz ZNNKBQNFYCKCRP-UHFFFAOYSA-N 1 2 450.892 5.947 1 0 JKAFLO Cc1cn(-c2cc(NC(=O)Nc3ccc(-c4nc5c[nH][nH]c-5n4)c(C)c3)cc(C(F)(F)F)c2)c[nH+]1 ZINC000049036475 563198886 /nfs/dbraw/zinc/19/88/86/563198886.db2.gz DIMKSBQDWMXKAH-UHFFFAOYSA-N 1 2 480.454 5.418 1 0 JKAFLO COc1cccc2c1[nH]c1c2c(OC)c[nH+]c1[C@@H]1CC[C@H]1c1ncc(OC)c2c3ccccc3[nH]c21 ZINC000049049960 563199840 /nfs/dbraw/zinc/19/98/40/563199840.db2.gz MQTKEFAXTQTDJF-HZPDHXFCSA-N 1 2 478.552 6.433 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000049053657 563200259 /nfs/dbraw/zinc/20/02/59/563200259.db2.gz KFHXWAOFTXCHCN-UHFFFAOYSA-N 1 2 451.957 7.293 1 0 JKAFLO O=C(CCCCC(c1ccccc1)c1ccccc1)N1CC[NH+](C/C=C/c2cccc3c2OCO3)CC1 ZINC000049066892 563200765 /nfs/dbraw/zinc/20/07/65/563200765.db2.gz LGXAWLJVAUTPNN-MHWRWJLKSA-N 1 2 496.651 5.965 1 0 JKAFLO CCn1c[nH+]cc1[C@@](OC)(c1ccc(C)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000049073183 563201515 /nfs/dbraw/zinc/20/15/15/563201515.db2.gz WWATXIJKVQICBY-SSEXGKCCSA-N 1 2 498.026 6.322 1 0 JKAFLO CCn1c[nH+]cc1[C@](OC)(c1ccc(C)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000049073185 563201517 /nfs/dbraw/zinc/20/15/17/563201517.db2.gz WWATXIJKVQICBY-PMERELPUSA-N 1 2 498.026 6.322 1 0 JKAFLO C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CC[C@@H]3C=CC=C[C@H]3C2)cc[nH+]1)c1ccccc1 ZINC000049087594 563201617 /nfs/dbraw/zinc/20/16/17/563201617.db2.gz MZDVFSSURVBLHN-HRNNMHKYSA-N 1 2 482.603 6.585 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccccc1C)cc(=O)n2C ZINC000049088907 563201746 /nfs/dbraw/zinc/20/17/46/563201746.db2.gz OUKHOMKSRDQHPO-LJAQVGFWSA-N 1 2 483.999 5.839 1 0 JKAFLO Cc1ccc(NC(=O)c2ccncc2C(C)(C)C)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049089199 563201854 /nfs/dbraw/zinc/20/18/54/563201854.db2.gz SHMSECDXWNWTEF-UHFFFAOYSA-N 1 2 492.587 5.395 1 0 JKAFLO CSc1cc(C(N)=O)cc2[nH+]c(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c21 ZINC000049109585 563202100 /nfs/dbraw/zinc/20/21/00/563202100.db2.gz RSVAFNDPBDOKLE-OXQOHEQNSA-N 1 2 473.042 5.064 1 0 JKAFLO COc1cccc2c1[nH]c1c2c(OC)c[nH+]c1CC[C@@H](O)c1nccc2c3ccccc3[nH]c21 ZINC000049111855 563202316 /nfs/dbraw/zinc/20/23/16/563202316.db2.gz WVRVQNNTQSYWRT-HXUWFJFHSA-N 1 2 452.514 5.429 1 0 JKAFLO CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nc(C(F)(F)F)n[nH]3)cc2)[nH+]1 ZINC000049112276 563202404 /nfs/dbraw/zinc/20/24/04/563202404.db2.gz YINMOVMVQPJVPT-UHFFFAOYSA-N 1 2 497.565 6.557 1 0 JKAFLO Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)cc2)CC1 ZINC000052971879 563204884 /nfs/dbraw/zinc/20/48/84/563204884.db2.gz RQGATCKDMKOCAI-RUZDIDTESA-N 1 2 493.047 5.026 1 0 JKAFLO Cc1ccccc1N1CC[NH+](C[C@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)cc2)CC1 ZINC000052971875 563204913 /nfs/dbraw/zinc/20/49/13/563204913.db2.gz RQGATCKDMKOCAI-VWLOTQADSA-N 1 2 493.047 5.026 1 0 JKAFLO Cc1nc(Nc2[nH+]ccn2-c2cccc(C(F)(F)F)c2)cc(Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000053312634 563205788 /nfs/dbraw/zinc/20/57/88/563205788.db2.gz GCDKCXCHYAQLRU-UHFFFAOYSA-N 1 2 494.399 6.375 1 0 JKAFLO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000058563988 563207432 /nfs/dbraw/zinc/20/74/32/563207432.db2.gz IKJIRGXOQLNWKM-UHFFFAOYSA-N 1 2 493.913 5.867 1 0 JKAFLO COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1c[nH+]c(C)c1 ZINC000059099887 563208834 /nfs/dbraw/zinc/20/88/34/563208834.db2.gz SSGLBUGNISHUAO-RDELFYGPSA-N 1 2 480.494 5.291 1 0 JKAFLO COc1ccc(C2=[NH+][C@@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000100410969 581099417 /nfs/dbraw/zinc/09/94/17/581099417.db2.gz GEWPHZNCWUIEEN-DEOSSOPVSA-N 1 2 489.938 5.368 1 0 JKAFLO COc1ccc(C2=[NH+][C@H](c3ccc(Cl)cc3F)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000100410971 581099451 /nfs/dbraw/zinc/09/94/51/581099451.db2.gz GEWPHZNCWUIEEN-XMMPIXPASA-N 1 2 489.938 5.368 1 0 JKAFLO CCC1C=C(c2cccc(CCc3c(=O)c(OC)c(O)c4c(O)cc(-c5ccc(O)cc5)oc3-4)c2)C=[NH+]1 ZINC000103533342 291585015 /nfs/dbraw/zinc/58/50/15/291585015.db2.gz URQOKHMFGRMYEU-UHFFFAOYSA-N 1 2 496.539 5.714 1 0 biogenic,in-vitro JKAFLO NC(=O)Nc1ccc2[nH+]c(-c3ccccc3)cc(Nc3ccc(OCC4CCCCC4)cc3)c2c1 ZINC000000606258 562918732 /nfs/dbraw/zinc/91/87/32/562918732.db2.gz RCRCLMXKEIRRJW-UHFFFAOYSA-N 1 2 466.585 7.095 1 0 JKAFLO Cc1nc(NCCCn2cc[nH+]c2)cc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)n1 ZINC000001736597 562923271 /nfs/dbraw/zinc/92/32/71/562923271.db2.gz TYFALWPJQMDUBT-UHFFFAOYSA-N 1 2 454.456 5.111 1 0 JKAFLO Cc1cc[nH+]c(Nc2[nH]c(C(=O)c3ccc(Cl)cc3)c(N)c2C(=S)Nc2ccccc2)c1 ZINC000005597247 562934478 /nfs/dbraw/zinc/93/44/78/562934478.db2.gz WALAVOXUXQSYGI-UHFFFAOYSA-N 1 2 461.978 5.716 1 0 JKAFLO COc1ccc(C(=O)c2[nH]c(Nc3cc(C)cc[nH+]3)c(C(=S)Nc3ccccc3)c2N)cc1 ZINC000005597255 562934502 /nfs/dbraw/zinc/93/45/02/562934502.db2.gz BOXSHDDFTYTPOV-UHFFFAOYSA-N 1 2 457.559 5.071 1 0 JKAFLO Cn1cnnc1Sc1ccc(C[N@@H+]2CCOc3ccc(C4=Cc5ccccc5C4)cc3C2)o1 ZINC000012131508 562959271 /nfs/dbraw/zinc/95/92/71/562959271.db2.gz RBSRNEYABXOWLA-UHFFFAOYSA-N 1 2 456.571 5.051 1 0 JKAFLO Cn1cnnc1Sc1ccc(C[N@H+]2CCOc3ccc(C4=Cc5ccccc5C4)cc3C2)o1 ZINC000012131508 562959272 /nfs/dbraw/zinc/95/92/72/562959272.db2.gz RBSRNEYABXOWLA-UHFFFAOYSA-N 1 2 456.571 5.051 1 0 JKAFLO Cc1cc(NC2CCCC2)cn2c1[nH+]c(-c1ccc(F)cc1)c2-c1ccnc(NC2CCCC2)n1 ZINC000013285320 562961988 /nfs/dbraw/zinc/96/19/88/562961988.db2.gz AXMSBOPRFGDYRI-UHFFFAOYSA-N 1 2 470.596 6.615 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2ccc(-c3ccc(Cl)cc3)nc2)CCN1c1cccc(Cl)c1 ZINC000013440906 562963199 /nfs/dbraw/zinc/96/31/99/562963199.db2.gz VVIZAZQTPDADQG-UHFFFAOYSA-N 1 2 492.410 5.149 1 0 JKAFLO O=C1CN(Cc2c[nH+]cn2Cc2ccc(-c3ccc(F)cc3)cc2)CCN1c1cccc(Cl)c1 ZINC000013440904 562963218 /nfs/dbraw/zinc/96/32/18/562963218.db2.gz XAOIXEKQWGJTAE-UHFFFAOYSA-N 1 2 474.967 5.240 1 0 JKAFLO CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(OC)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455659 562965077 /nfs/dbraw/zinc/96/50/77/562965077.db2.gz JYRSFOWXFFRZNP-IBGZPJMESA-N 1 2 480.624 5.337 1 0 JKAFLO CNC(=O)C[N@H+]1CCC2=C(C1)c1c(OC)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455659 562965078 /nfs/dbraw/zinc/96/50/78/562965078.db2.gz JYRSFOWXFFRZNP-IBGZPJMESA-N 1 2 480.624 5.337 1 0 JKAFLO CNC(=O)C[N@@H+]1CCC2=C(C1)c1c(OC)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455662 562965080 /nfs/dbraw/zinc/96/50/80/562965080.db2.gz JYRSFOWXFFRZNP-LJQANCHMSA-N 1 2 480.624 5.337 1 0 JKAFLO CNC(=O)C[N@H+]1CCC2=C(C1)c1c(OC)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000013455662 562965081 /nfs/dbraw/zinc/96/50/81/562965081.db2.gz JYRSFOWXFFRZNP-LJQANCHMSA-N 1 2 480.624 5.337 1 0 JKAFLO CC(C)Nc1ccc([C@@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c[nH+]1 ZINC000013487920 562967974 /nfs/dbraw/zinc/96/79/74/562967974.db2.gz QTAWUHCBBXBDLA-SFHVURJKSA-N 1 2 465.447 5.113 1 0 JKAFLO CC(C)Nc1ccc([C@H](Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)c[nH+]1 ZINC000013487921 562968023 /nfs/dbraw/zinc/96/80/23/562968023.db2.gz QTAWUHCBBXBDLA-GOSISDBHSA-N 1 2 465.447 5.113 1 0 JKAFLO FC(F)(F)c1ccc(N2CC[NH+](Cc3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)cc1 ZINC000013491645 562969584 /nfs/dbraw/zinc/96/95/84/562969584.db2.gz PEIQSKJNCYGQQW-UHFFFAOYSA-N 1 2 462.519 5.880 1 0 JKAFLO CC(/C=C/C1=C(C)[C@@H](n2cc[nH+]c2)CCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc(O)cc1 ZINC000013586651 562976694 /nfs/dbraw/zinc/97/66/94/562976694.db2.gz JHEWGPADVYIQFU-CAJYQCRYSA-N 1 2 457.618 6.910 1 0 JKAFLO Cn1c[nH+]cc1[C@](C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587823 562977365 /nfs/dbraw/zinc/97/73/65/562977365.db2.gz AOAQWAKHGOYQKE-MUUNZHRXSA-N 1 2 488.418 6.600 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCC[N@H+]3C)c2c1 ZINC000013607598 562979019 /nfs/dbraw/zinc/97/90/19/562979019.db2.gz KQRPYRJEZVKCOI-SFHVURJKSA-N 1 2 474.051 5.782 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCC[N@@H+]3C)c2c1 ZINC000013607598 562979020 /nfs/dbraw/zinc/97/90/20/562979020.db2.gz KQRPYRJEZVKCOI-SFHVURJKSA-N 1 2 474.051 5.782 1 0 JKAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1 ZINC000013608847 562979185 /nfs/dbraw/zinc/97/91/85/562979185.db2.gz KKTITOSWJRVWOF-ONEGZZNKSA-N 1 2 460.430 5.316 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c2cc1OC ZINC000013610141 562979236 /nfs/dbraw/zinc/97/92/36/562979236.db2.gz WUEVFQBRVSPKLA-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO CC[NH+](CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12 ZINC000013611725 562979468 /nfs/dbraw/zinc/97/94/68/562979468.db2.gz JVYUJTOTNLYRGJ-UHFFFAOYSA-N 1 2 476.067 6.030 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(CC[NH+]3CCOCC3)c2c1 ZINC000013611757 562979491 /nfs/dbraw/zinc/97/94/91/562979491.db2.gz PREWUSRAKQXGHO-UHFFFAOYSA-N 1 2 490.050 5.020 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C2CCCCC2)cc1 ZINC000013612716 562979569 /nfs/dbraw/zinc/97/95/69/562979569.db2.gz GVEAGBAQDQCXGJ-UHFFFAOYSA-N 1 2 482.024 5.947 1 0 JKAFLO Cc1ccc2c(c1)COC(=O)N2C1CC[NH+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013612701 562979589 /nfs/dbraw/zinc/97/95/89/562979589.db2.gz ANXIHTPJIWYRAA-UHFFFAOYSA-N 1 2 471.557 5.347 1 0 JKAFLO COc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4oc5ccccc5c4c3)CC1)C(=O)OC2 ZINC000013612738 562979630 /nfs/dbraw/zinc/97/96/30/562979630.db2.gz FONJRDNACJFLRG-UHFFFAOYSA-N 1 2 485.540 5.154 1 0 JKAFLO CCCCCc1ccc(C(=O)N(CC[NH+]2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013740000 562986672 /nfs/dbraw/zinc/98/66/72/562986672.db2.gz PUXNQCLBRNNPHW-UHFFFAOYSA-N 1 2 486.660 5.292 1 0 JKAFLO Clc1ccc(CO[C@H]2c3c(cc(Cl)cc3Cl)S[C@@H]2Cn2cc[nH+]c2)c(Cl)c1 ZINC000013775800 562990716 /nfs/dbraw/zinc/99/07/16/562990716.db2.gz AGWSGJRKEVNFSN-IEBWSBKVSA-N 1 2 460.213 6.929 1 0 JKAFLO COc1ccc2ccccc2c1C(=O)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803081 562994639 /nfs/dbraw/zinc/99/46/39/562994639.db2.gz LEJNPQQNCIJSLE-UHFFFAOYSA-N 1 2 488.591 5.901 1 0 JKAFLO COc1ccc2ccccc2c1C(=O)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803081 562994640 /nfs/dbraw/zinc/99/46/40/562994640.db2.gz LEJNPQQNCIJSLE-UHFFFAOYSA-N 1 2 488.591 5.901 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccn3)cc2C1 ZINC000013803069 562994644 /nfs/dbraw/zinc/99/46/44/562994644.db2.gz UPOGVQNPMDJQID-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccn3)cc2C1 ZINC000013803069 562994645 /nfs/dbraw/zinc/99/46/45/562994645.db2.gz UPOGVQNPMDJQID-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3cccnc3)cc2C1 ZINC000013803066 562994648 /nfs/dbraw/zinc/99/46/48/562994648.db2.gz GAPCYMDBBBCHEK-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3cccnc3)cc2C1 ZINC000013803066 562994649 /nfs/dbraw/zinc/99/46/49/562994649.db2.gz GAPCYMDBBBCHEK-UHFFFAOYSA-N 1 2 459.553 5.288 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1cccc2ccccc21 ZINC000013813394 562996043 /nfs/dbraw/zinc/99/60/43/562996043.db2.gz GNEPJAOLPFUJSS-XMMPIXPASA-N 1 2 489.417 5.305 1 0 JKAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1cccc2ccccc21 ZINC000013813394 562996044 /nfs/dbraw/zinc/99/60/44/562996044.db2.gz GNEPJAOLPFUJSS-XMMPIXPASA-N 1 2 489.417 5.305 1 0 JKAFLO CCCCCNC(=O)Nc1c(NCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1N(C)C ZINC000013827568 562998604 /nfs/dbraw/zinc/99/86/04/562998604.db2.gz NMLREFBZXBPANR-UHFFFAOYSA-N 1 2 462.642 5.738 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(C)c2-c2ccccc2)cccc1N(C)C ZINC000013827606 562998707 /nfs/dbraw/zinc/99/87/07/562998707.db2.gz CVMNIXDUMPWJQL-UHFFFAOYSA-N 1 2 463.626 5.705 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1CSCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827715 562998727 /nfs/dbraw/zinc/99/87/27/562998727.db2.gz BNTZZWUMCLTOCE-UHFFFAOYSA-N 1 2 450.652 6.412 1 0 JKAFLO CCCCCNC(=O)Nc1c(OC)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827645 562998731 /nfs/dbraw/zinc/99/87/31/562998731.db2.gz GVEWHSDOLOELAE-UHFFFAOYSA-N 1 2 450.583 5.648 1 0 JKAFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1C(C)C ZINC000013827670 562998766 /nfs/dbraw/zinc/99/87/66/562998766.db2.gz ZPHXYYUFIXTQQP-UHFFFAOYSA-N 1 2 462.638 6.763 1 0 JKAFLO CCCCCNC(=O)Nc1ccc(OCCCn2c[nH+]c(-c3ccccc3)c2C)cc1N(C)C ZINC000013827618 562998774 /nfs/dbraw/zinc/99/87/74/562998774.db2.gz YHSPVQDSCXFQQU-UHFFFAOYSA-N 1 2 463.626 5.705 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1CS(=O)(=O)CCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827724 562998792 /nfs/dbraw/zinc/99/87/92/562998792.db2.gz YIBNOLRFMPRUIZ-UHFFFAOYSA-N 1 2 482.650 5.094 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1CCC ZINC000013827779 562998813 /nfs/dbraw/zinc/99/88/13/562998813.db2.gz TUNMIQODECKRCX-UHFFFAOYSA-N 1 2 462.638 6.592 1 0 JKAFLO CCCCCNC(=O)Nc1c(C)cccc1C[S@](=O)CCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827721 562998845 /nfs/dbraw/zinc/99/88/45/562998845.db2.gz PCJXKFDTXXEAIJ-XIFFEERXSA-N 1 2 466.651 5.428 1 0 JKAFLO COc1cc(CCc2ccc(C3=Cc4ccccc4C4=[NH+]C(C)(C)CN43)cc2)cc(OC)c1OC ZINC000013833377 563000518 /nfs/dbraw/zinc/00/05/18/563000518.db2.gz RHDASUVOYLVRQO-UHFFFAOYSA-N 1 2 468.597 5.850 1 0 JKAFLO COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2[NH+]=C1NCc1ccccc1 ZINC000013860472 563002233 /nfs/dbraw/zinc/00/22/33/563002233.db2.gz ZSYGEXDWGPENEH-QHCPKHFHSA-N 1 2 463.940 5.472 1 0 JKAFLO COc1ccc(SCCC(=O)N2CC[NH+](Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1 ZINC000013864335 563003916 /nfs/dbraw/zinc/00/39/16/563003916.db2.gz YPOCUGJOZSQYQF-UHFFFAOYSA-N 1 2 497.060 5.968 1 0 JKAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C ZINC000014955688 563007349 /nfs/dbraw/zinc/00/73/49/563007349.db2.gz YROGJKAARBJJGF-GDLZYMKVSA-N 1 2 494.982 5.154 1 0 JKAFLO Brc1cccc(/C=C/C[NH+]2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022033843 563016775 /nfs/dbraw/zinc/01/67/75/563016775.db2.gz XPOPRYURHYOCLI-CSKARUKUSA-N 1 2 491.473 5.886 1 0 JKAFLO Clc1ccc(C(OCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022925513 563017642 /nfs/dbraw/zinc/01/76/42/563017642.db2.gz LMLWBSZZRXUBJX-QPJJXVBHSA-N 1 2 481.467 6.430 1 0 JKAFLO O[C@H](CNc1ccccc1)C[NH+]1CCN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926450 563017709 /nfs/dbraw/zinc/01/77/09/563017709.db2.gz QZHQEYQOBSXHCY-GDLZYMKVSA-N 1 2 493.642 5.358 1 0 JKAFLO Fc1ccc(C(OCCN2CC[NH+](C[C@H](F)Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000023360845 563020186 /nfs/dbraw/zinc/02/01/86/563020186.db2.gz VXDRWSRRRHADME-HHHXNRCGSA-N 1 2 468.563 5.269 1 0 JKAFLO Cc1cc(C[NH+]2CCC(Nc3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)no1 ZINC000024903536 563020325 /nfs/dbraw/zinc/02/03/25/563020325.db2.gz NATMASVBGGMASB-UHFFFAOYSA-N 1 2 473.524 5.750 1 0 JKAFLO CCC(=O)[C@H](Nc1ccc(Cl)cc1)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025976020 563020785 /nfs/dbraw/zinc/02/07/85/563020785.db2.gz XAQPOFUAMZOHGZ-TZIWHRDSSA-N 1 2 451.785 5.592 1 0 JKAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)c1ccc(Br)cc1 ZINC000026736778 563034569 /nfs/dbraw/zinc/03/45/69/563034569.db2.gz SENXGZXWIWRQSQ-UHFFFAOYSA-N 1 2 456.343 6.073 1 0 JKAFLO Cc1cc(-c2c(F)cc3c(c2F)n(C2CC2)cc/c3=[NH+]\Nc2cnc3ccccc3c2)cc(C)n1 ZINC000027322530 563042859 /nfs/dbraw/zinc/04/28/59/563042859.db2.gz GKVZMCRVVUTSJD-YQCHCMBFSA-N 1 2 467.523 6.409 1 0 JKAFLO CCCCCCc1cc(OC(=O)CCC[NH+]2CCOCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 ZINC000027656795 563049263 /nfs/dbraw/zinc/04/92/63/563049263.db2.gz OZCPBEVAXSZGFA-JWQCQUIFSA-N 1 2 483.693 6.438 1 0 JKAFLO c1cn(CC(SCc2ccccc2)(SCc2ccccc2)c2ccc3ccccc3c2)c[nH+]1 ZINC000027770073 563051701 /nfs/dbraw/zinc/05/17/01/563051701.db2.gz OLTJXGKMLMSQSH-UHFFFAOYSA-N 1 2 466.675 7.756 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(C)c3C)c2cc1OC ZINC000027982323 563053569 /nfs/dbraw/zinc/05/35/69/563053569.db2.gz RFCVPQHWOCVMOE-UHFFFAOYSA-N 1 2 456.586 7.702 1 0 JKAFLO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCC(N4c5cc(C)ccc5COC4=O)CC3)ccc21 ZINC000028115016 563056604 /nfs/dbraw/zinc/05/66/04/563056604.db2.gz XJXATZPOWDAZOR-UHFFFAOYSA-N 1 2 496.611 5.683 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(N[C@@H](NC#N)Nc4ccc(F)cc4)cc3)c2cc1OC ZINC000028122537 563056832 /nfs/dbraw/zinc/05/68/32/563056832.db2.gz NCUVIXBQXJETKF-VWLOTQADSA-N 1 2 459.481 5.062 1 0 JKAFLO CCCC(CCC)N1C[C@H]2CCN(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3nc(C)[nH+]c1c32 ZINC000028122558 563056840 /nfs/dbraw/zinc/05/68/40/563056840.db2.gz IXLVEZSJEWZGBG-OAHLLOKOSA-N 1 2 486.504 7.237 1 0 JKAFLO COc1ccc([C@H]([C@H](Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n2cc[nH+]c2)cc1 ZINC000028238989 563058665 /nfs/dbraw/zinc/05/86/65/563058665.db2.gz DHVQIAVNTYIIMM-ILBGXUMGSA-N 1 2 471.815 7.468 1 0 JKAFLO Cc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2[C@@H](c2ccccc2)n2cc[nH+]c2)cc1 ZINC000028241328 563058732 /nfs/dbraw/zinc/05/87/32/563058732.db2.gz OIHCNOSJXCIHKC-MUUNZHRXSA-N 1 2 472.419 7.653 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(C)CC3)c2)cc1C(F)(F)F ZINC000028344682 563060602 /nfs/dbraw/zinc/06/06/02/563060602.db2.gz MZMDGHPLPDXHKO-UHFFFAOYSA-N 1 2 470.604 8.278 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCCCC3)c2)cc1C(F)(F)F ZINC000028348363 563060929 /nfs/dbraw/zinc/06/09/29/563060929.db2.gz IOBIQCAVWCTRDY-UHFFFAOYSA-N 1 2 456.577 8.032 1 0 JKAFLO Cc1cc(N(C)Cc2ccccc2)[nH+]c2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000028371495 563062406 /nfs/dbraw/zinc/06/24/06/563062406.db2.gz VCIQACIJQICTSM-UHFFFAOYSA-N 1 2 479.502 6.216 1 0 JKAFLO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c1 ZINC000028521409 563066431 /nfs/dbraw/zinc/06/64/31/563066431.db2.gz NNRUHRCMXVRSMN-RLWLMLJZSA-N 1 2 472.633 5.137 1 0 JKAFLO CC(C)(C)CC(=O)Nc1ccc2c(cc(C(=O)Nc3ccc(N)[nH+]c3)n2Cc2ccccc2F)c1 ZINC000028525353 563067545 /nfs/dbraw/zinc/06/75/45/563067545.db2.gz DZEOMTBCOWVOCO-UHFFFAOYSA-N 1 2 473.552 5.433 1 0 JKAFLO Oc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5cccc(O)c5)c3)C4)ccn2)c1 ZINC000028707561 563075635 /nfs/dbraw/zinc/07/56/35/563075635.db2.gz PUCINKJKLCJUIT-WMPKNSHKSA-N 1 2 478.596 5.071 1 0 JKAFLO Oc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5cccc(O)c5)c3)C4)ccn2)c1 ZINC000028707561 563075636 /nfs/dbraw/zinc/07/56/36/563075636.db2.gz PUCINKJKLCJUIT-WMPKNSHKSA-N 1 2 478.596 5.071 1 0 JKAFLO Cc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5cccc(C)c5)c3)C4)ccn2)c1 ZINC000028707567 563075684 /nfs/dbraw/zinc/07/56/84/563075684.db2.gz LAZZJHDDDFMYQM-RNPORBBMSA-N 1 2 474.652 6.276 1 0 JKAFLO Cc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5cccc(C)c5)c3)C4)ccn2)c1 ZINC000028707567 563075685 /nfs/dbraw/zinc/07/56/85/563075685.db2.gz LAZZJHDDDFMYQM-RNPORBBMSA-N 1 2 474.652 6.276 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](Cc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028766919 563078739 /nfs/dbraw/zinc/07/87/39/563078739.db2.gz ZVHUTQWXBDROQY-OZXSUGGESA-N 1 2 465.380 6.368 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@@H](Cc3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768841 563078949 /nfs/dbraw/zinc/07/89/49/563078949.db2.gz OOPGWPQJNUREMP-YLJYHZDGSA-N 1 2 468.178 5.464 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](Cc3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768840 563078982 /nfs/dbraw/zinc/07/89/82/563078982.db2.gz OOPGWPQJNUREMP-XLIONFOSSA-N 1 2 468.178 5.464 1 0 JKAFLO COC(=O)NC1CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822108 563080938 /nfs/dbraw/zinc/08/09/38/563080938.db2.gz AYIBIKRCBZSMCC-UHFFFAOYSA-N 1 2 467.791 5.002 1 0 JKAFLO CCOC(=O)C1CC[NH+](Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822114 563080963 /nfs/dbraw/zinc/08/09/63/563080963.db2.gz DTYWUFKXIXTQLH-UHFFFAOYSA-N 1 2 466.803 5.457 1 0 JKAFLO Oc1cc(Nc2ccnc3cc(-c4ccc(C[NH+]5CCOCC5)o4)c(Cl)cc32)c(Cl)cc1F ZINC000028823961 563081724 /nfs/dbraw/zinc/08/17/24/563081724.db2.gz ICDFHFQQEUUANP-UHFFFAOYSA-N 1 2 488.346 6.222 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+](C)C)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952632 563087561 /nfs/dbraw/zinc/08/75/61/563087561.db2.gz ZGBMKMLTVBJLOO-UHFFFAOYSA-N 1 2 455.558 5.360 1 0 JKAFLO COc1cc2c(cc1OCCC[NH+](C)C)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952632 563087562 /nfs/dbraw/zinc/08/75/62/563087562.db2.gz ZGBMKMLTVBJLOO-UHFFFAOYSA-N 1 2 455.558 5.360 1 0 JKAFLO COc1cc2c(cc1OCCn1cc[nH+]c1)Cc1c-2[nH]nc1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952745 563087651 /nfs/dbraw/zinc/08/76/51/563087651.db2.gz OITGCVKJAVFEHR-UHFFFAOYSA-N 1 2 464.525 5.305 1 0 JKAFLO COc1cc2c(cc1OCCn1cc[nH+]c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952745 563087652 /nfs/dbraw/zinc/08/76/52/563087652.db2.gz OITGCVKJAVFEHR-UHFFFAOYSA-N 1 2 464.525 5.305 1 0 JKAFLO COc1cc2c(cc1O[C@H](C)C[NH+](C)C)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952698 563087670 /nfs/dbraw/zinc/08/76/70/563087670.db2.gz GFYNXINBWJQWGQ-QGZVFWFLSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1O[C@H](C)C[NH+](C)C)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952698 563087671 /nfs/dbraw/zinc/08/76/71/563087671.db2.gz GFYNXINBWJQWGQ-QGZVFWFLSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1OC[C@H](C)C[NH+](C)C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952766 563087712 /nfs/dbraw/zinc/08/77/12/563087712.db2.gz MTCAJDXXBBRYTM-GOSISDBHSA-N 1 2 469.585 5.606 1 0 JKAFLO COc1cc2c(cc1OC[C@H](C)C[NH+](C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952766 563087713 /nfs/dbraw/zinc/08/77/13/563087713.db2.gz MTCAJDXXBBRYTM-GOSISDBHSA-N 1 2 469.585 5.606 1 0 JKAFLO COc1cc2c(cc1OC[C@@H](C)C[NH+](C)C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952764 563087714 /nfs/dbraw/zinc/08/77/14/563087714.db2.gz MTCAJDXXBBRYTM-SFHVURJKSA-N 1 2 469.585 5.606 1 0 JKAFLO COc1cc2c(cc1OC[C@@H](C)C[NH+](C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952764 563087715 /nfs/dbraw/zinc/08/77/15/563087715.db2.gz MTCAJDXXBBRYTM-SFHVURJKSA-N 1 2 469.585 5.606 1 0 JKAFLO CC[N@@H+]1CCC[C@H](Oc2cc3c(cc2OC)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)C1 ZINC000028952784 563087746 /nfs/dbraw/zinc/08/77/46/563087746.db2.gz WRHZCCZUASIHNU-DEOSSOPVSA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@H+]1CCC[C@H](Oc2cc3c(cc2OC)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)C1 ZINC000028952784 563087747 /nfs/dbraw/zinc/08/77/47/563087747.db2.gz WRHZCCZUASIHNU-DEOSSOPVSA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@@H+]1CCC[C@H](Oc2cc3c(cc2OC)Cc2c-3n[nH]c2-c2ccc(-c3ccc(O)cc3)cc2)C1 ZINC000028952784 563087748 /nfs/dbraw/zinc/08/77/48/563087748.db2.gz WRHZCCZUASIHNU-DEOSSOPVSA-N 1 2 481.596 5.892 1 0 JKAFLO CC[N@H+]1CCC[C@H](Oc2cc3c(cc2OC)Cc2c-3n[nH]c2-c2ccc(-c3ccc(O)cc3)cc2)C1 ZINC000028952784 563087749 /nfs/dbraw/zinc/08/77/49/563087749.db2.gz WRHZCCZUASIHNU-DEOSSOPVSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1O[C@@H](C)C[NH+](C)C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952760 563087750 /nfs/dbraw/zinc/08/77/50/563087750.db2.gz GXDVOCAQXRBIOB-KRWDZBQOSA-N 1 2 455.558 5.358 1 0 JKAFLO COc1cc2c(cc1O[C@@H](C)C[NH+](C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952760 563087751 /nfs/dbraw/zinc/08/77/51/563087751.db2.gz GXDVOCAQXRBIOB-KRWDZBQOSA-N 1 2 455.558 5.358 1 0 JKAFLO NC(=O)c1c[nH+]c2cc(-c3ccncc3)ccc2c1Nc1ccc(OC(F)(F)F)c(Cl)c1 ZINC000028959924 563088803 /nfs/dbraw/zinc/08/88/03/563088803.db2.gz OMOGUFMUUGHDFX-UHFFFAOYSA-N 1 2 458.827 5.691 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@H]1CCCc2[nH+]c(-c3ccccc3-c3ccccc3)cc(OC)c21 ZINC000029053604 563093252 /nfs/dbraw/zinc/09/32/52/563093252.db2.gz NEAGSUMDXYRQCY-YTTGMZPUSA-N 1 2 484.643 8.481 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@H]1CCCc2[nH+]c(-c3ccccc3C(C)C)cc(OC)c21 ZINC000029053789 563093269 /nfs/dbraw/zinc/09/32/69/563093269.db2.gz DGSPLOHGPZJAPM-LJAQVGFWSA-N 1 2 450.626 7.938 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cccc(Cl)c4)c3)c2cc1OC ZINC000029134266 563097813 /nfs/dbraw/zinc/09/78/13/563097813.db2.gz VVGAHQAPHJZCLN-UHFFFAOYSA-N 1 2 484.939 7.103 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C)c2cc1OC ZINC000029134481 563097928 /nfs/dbraw/zinc/09/79/28/563097928.db2.gz MQRYORPEARKGSY-UHFFFAOYSA-N 1 2 471.513 5.784 1 0 JKAFLO COc1cc(Nc2ncnc(-n3c4ccccc4[nH+]c3Nc3c(C)cccc3C)n2)cc(OC)c1OC ZINC000029136088 563098212 /nfs/dbraw/zinc/09/82/12/563098212.db2.gz XLLRJKPTDUSPNM-UHFFFAOYSA-N 1 2 497.559 5.340 1 0 JKAFLO COc1ccc([C@@H]2CC[C@H](OCc3ccc(Cn4c(C)[nH+]c5ccccc54)cc3)O2)cc1OC ZINC000029313145 563099910 /nfs/dbraw/zinc/09/99/10/563099910.db2.gz MVRRGYZBJXBPFE-LBNVMWSVSA-N 1 2 458.558 5.805 1 0 JKAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OCc3ccccc3)cc2)cc1 ZINC000029336227 563100780 /nfs/dbraw/zinc/10/07/80/563100780.db2.gz FOENCGHEGSIBTJ-NDEPHWFRSA-N 1 2 486.568 5.051 1 0 JKAFLO COc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2ccc(C)[nH+]c2)c2ccc(OC)cc2)cc1 ZINC000029488036 563105676 /nfs/dbraw/zinc/10/56/76/563105676.db2.gz SWRKAHNAWXBKQU-LNLBBOMNSA-N 1 2 470.613 5.923 1 0 JKAFLO Cc1nnc(SCC(=O)Nc2ccccc2Br)n1-c1ccc([NH+](C)C)c2ccccc21 ZINC000035002908 563118185 /nfs/dbraw/zinc/11/81/85/563118185.db2.gz IRAFUHKAOVCMCW-UHFFFAOYSA-N 1 2 496.434 5.288 1 0 JKAFLO O=C(CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)N(c1ccccc1)c1ccccc1 ZINC000035903809 563121228 /nfs/dbraw/zinc/12/12/28/563121228.db2.gz CEXBUHRJNQKOBZ-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO C[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035934745 563121318 /nfs/dbraw/zinc/12/13/18/563121318.db2.gz VRFBKBFDZDKNBO-GFCCVEGCSA-N 1 2 451.329 5.465 1 0 JKAFLO C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1cccc(Cl)c1 ZINC000036330423 563126038 /nfs/dbraw/zinc/12/60/38/563126038.db2.gz KTIYPXIOLFUYRZ-MHZLTWQESA-N 1 2 472.976 5.460 1 0 JKAFLO CSCc1ccc(CN2C(=O)N(CCCn3cc[nH+]c3)C(=O)[C@@]2(C)c2cccc3ccccc32)cc1 ZINC000036330414 563126043 /nfs/dbraw/zinc/12/60/43/563126043.db2.gz FOAZKKVMCXADMU-GDLZYMKVSA-N 1 2 498.652 5.669 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000038211813 563133199 /nfs/dbraw/zinc/13/31/99/563133199.db2.gz MTACWCHMAADIEZ-PMERELPUSA-N 1 2 496.054 6.546 1 0 JKAFLO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC[NH+]4CCOCC4)cc3)nnc2c1 ZINC000038255615 563133564 /nfs/dbraw/zinc/13/35/64/563133564.db2.gz GDXOCCAFHXBCKZ-UHFFFAOYSA-N 1 2 469.589 5.072 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000038661890 563135288 /nfs/dbraw/zinc/13/52/88/563135288.db2.gz AOQSRDPSBXFFQW-YTTGMZPUSA-N 1 2 495.066 6.796 1 0 JKAFLO Nc1nc2[nH]c(CCc3cccc4ccccc43)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000038734285 563135336 /nfs/dbraw/zinc/13/53/36/563135336.db2.gz QMVUXJFOCASEQU-UHFFFAOYSA-N 1 2 458.363 5.985 1 0 JKAFLO Cc1[nH+]c(-c2csc3ccccc23)n(C2CCC3(CC2)OCCO3)c1Cc1ccc(Cl)cc1 ZINC000040391195 563137767 /nfs/dbraw/zinc/13/77/67/563137767.db2.gz CIWRQMNFWFPMGA-UHFFFAOYSA-N 1 2 479.045 7.176 1 0 JKAFLO CC(C)(C)c1ccc(-c2nc3c(cccc3N3CC[NH+](Cc4cccc5[nH]c(=O)[nH]c54)CC3)[nH]2)cc1 ZINC000040392695 563138098 /nfs/dbraw/zinc/13/80/98/563138098.db2.gz QGMAGELKPVCCBR-UHFFFAOYSA-N 1 2 480.616 5.019 1 0 JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](CSc3ccccc3Br)O2)cc1 ZINC000040402108 563139563 /nfs/dbraw/zinc/13/95/63/563139563.db2.gz PZXYZQXJMKCCNI-SIKLNZKXSA-N 1 2 493.854 5.836 1 0 JKAFLO CC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040424185 563142759 /nfs/dbraw/zinc/14/27/59/563142759.db2.gz ZKZZJWMUPYOLPG-UHFFFAOYSA-N 1 2 457.577 7.080 1 0 JKAFLO Clc1ccc(CC[C@]2(Cn3cc[nH+]c3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1 ZINC000040556620 563145216 /nfs/dbraw/zinc/14/52/16/563145216.db2.gz PGMLVTZUCFVHFP-AHWVRZQESA-N 1 2 465.018 6.227 1 0 JKAFLO CCOC(=O)c1c[nH]c2sc(-c3ccc(OC)cc3)c(C[N@H+](C)Cc3ccccc3)c2c1=O ZINC000040810755 563148690 /nfs/dbraw/zinc/14/86/90/563148690.db2.gz YEEFTSBMAXQXJW-UHFFFAOYSA-N 1 2 462.571 5.486 1 0 JKAFLO CCOC(=O)c1c[nH]c2sc(-c3ccc(OC)cc3)c(C[N@@H+](C)Cc3ccccc3)c2c1=O ZINC000040810755 563148691 /nfs/dbraw/zinc/14/86/91/563148691.db2.gz YEEFTSBMAXQXJW-UHFFFAOYSA-N 1 2 462.571 5.486 1 0 JKAFLO COc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4cc[nH+]c5cc(OC)c(OC)cc54)ccc23)cc1 ZINC000040836436 563149033 /nfs/dbraw/zinc/14/90/33/563149033.db2.gz HLDPCWVHINDNOE-UHFFFAOYSA-N 1 2 499.527 5.584 1 0 JKAFLO Nc1scc(C[NH+]2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000040862442 563150333 /nfs/dbraw/zinc/15/03/33/563150333.db2.gz PIGHLLPGQFTIDD-UHFFFAOYSA-N 1 2 479.955 5.556 1 0 JKAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N[C@H](C)c2ccccc2)c1 ZINC000040933688 563156952 /nfs/dbraw/zinc/15/69/52/563156952.db2.gz WXFZPNQLVUNFGP-GOSISDBHSA-N 1 2 462.594 6.293 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@H](C)c3ccccc3)c2)[nH]1 ZINC000040934183 563157340 /nfs/dbraw/zinc/15/73/40/563157340.db2.gz UVFAVFCHWWKWNA-OAHLLOKOSA-N 1 2 454.521 7.053 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@H](C)CCc3ccccc3)c2)[nH]1 ZINC000040934647 563157534 /nfs/dbraw/zinc/15/75/34/563157534.db2.gz HWFPDESMUYPUDR-QGZVFWFLSA-N 1 2 482.575 7.313 1 0 JKAFLO CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2cc[nH+]c(N[C@@H](C)CCc3ccccc3)c2)[nH]1 ZINC000040934645 563157574 /nfs/dbraw/zinc/15/75/74/563157574.db2.gz HWFPDESMUYPUDR-KRWDZBQOSA-N 1 2 482.575 7.313 1 0 JKAFLO Nc1nc2[nH]c(CCc3ccc4ccccc4c3)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000040937318 563158190 /nfs/dbraw/zinc/15/81/90/563158190.db2.gz MPXBINGDRCKJQG-UHFFFAOYSA-N 1 2 458.363 5.985 1 0 JKAFLO Cc1cc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040950577 563159383 /nfs/dbraw/zinc/15/93/83/563159383.db2.gz AJFFMCYCBLUOFI-UHFFFAOYSA-N 1 2 497.039 5.013 1 0 JKAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(Cl)c(Cl)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040950591 563159488 /nfs/dbraw/zinc/15/94/88/563159488.db2.gz FIPKTJXYARUTNO-DEOSSOPVSA-N 1 2 499.438 5.469 1 0 JKAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(Cl)c(Cl)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040950591 563159490 /nfs/dbraw/zinc/15/94/90/563159490.db2.gz FIPKTJXYARUTNO-DEOSSOPVSA-N 1 2 499.438 5.469 1 0 JKAFLO CNC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1ccccc1 ZINC000040952775 563160104 /nfs/dbraw/zinc/16/01/04/563160104.db2.gz OQZJQBXHKDDFHJ-UHFFFAOYSA-N 1 2 487.607 5.819 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(Br)c2)cc1-c1ccccc1 ZINC000040953735 563160372 /nfs/dbraw/zinc/16/03/72/563160372.db2.gz WTAOVRKSZQTNDB-UHFFFAOYSA-N 1 2 476.374 5.760 1 0 JKAFLO CC(C)CNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc[nH+]1 ZINC000043059919 563165655 /nfs/dbraw/zinc/16/56/55/563165655.db2.gz WQFHNQKQKPQMRG-HTAPYJJXSA-N 1 2 487.873 6.787 1 0 JKAFLO CC(C)CNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)[nH+]cn1 ZINC000043059919 563165656 /nfs/dbraw/zinc/16/56/56/563165656.db2.gz WQFHNQKQKPQMRG-HTAPYJJXSA-N 1 2 487.873 6.787 1 0 JKAFLO CS(=O)(=O)CCNCc1nc(-c2ccc3c(Nc4ccc(Cl)cc4F)cc[nH+]c3c2)cs1 ZINC000045167909 563173402 /nfs/dbraw/zinc/17/34/02/563173402.db2.gz BIGPWKXYHOHBAA-UHFFFAOYSA-N 1 2 491.013 5.029 1 0 JKAFLO CC(C)CCNC(=O)c1c[nH+]c2c(O)cccc2c1Nc1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000045168056 563173451 /nfs/dbraw/zinc/17/34/51/563173451.db2.gz NNKDMMSQPFROIE-UHFFFAOYSA-N 1 2 486.547 5.851 1 0 JKAFLO Cn1c[nH+]c(CCNC(=O)c2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)c1 ZINC000045186586 563174194 /nfs/dbraw/zinc/17/41/94/563174194.db2.gz DWGZSNFDYVAERO-UHFFFAOYSA-N 1 2 489.501 5.622 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3cccc(SC)c3)n([C@H](C)C(C)C)c2c1 ZINC000045188133 563174738 /nfs/dbraw/zinc/17/47/38/563174738.db2.gz JYHFAFLLHCVVRI-DLBZAZTESA-N 1 2 460.669 5.796 1 0 JKAFLO Cc1noc(C)c1-c1ccc2c(c1)[nH+]cc(C(=O)NC1CCCC1)c2Nc1ccccc1C(C)(C)C ZINC000045190591 563175523 /nfs/dbraw/zinc/17/55/23/563175523.db2.gz QDXYEUCMARQNMN-UHFFFAOYSA-N 1 2 482.628 7.220 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n([C@H](C)C(C)C)c2c1 ZINC000045192094 563176198 /nfs/dbraw/zinc/17/61/98/563176198.db2.gz RMTFVQFRECCEER-IAGOWNOFSA-N 1 2 463.047 6.036 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4cccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)c4)s3)nc21 ZINC000045201040 563177948 /nfs/dbraw/zinc/17/79/48/563177948.db2.gz OPDCBRIMWDEDDG-UHFFFAOYSA-N 1 2 476.609 6.137 1 0 JKAFLO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)c4)s3)[nH]c21 ZINC000045201040 563177949 /nfs/dbraw/zinc/17/79/49/563177949.db2.gz OPDCBRIMWDEDDG-UHFFFAOYSA-N 1 2 476.609 6.137 1 0 JKAFLO [NH3+]C[C@@H]1CCC[N@H+]1Cc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045210443 563179367 /nfs/dbraw/zinc/17/93/67/563179367.db2.gz FQTTXYSHMMMREY-QFIPXVFZSA-N 1 2 450.508 5.839 1 0 JKAFLO [NH3+]C[C@H]1CCC[N@H+]1Cc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045210439 563179402 /nfs/dbraw/zinc/17/94/02/563179402.db2.gz FQTTXYSHMMMREY-JOCHJYFZSA-N 1 2 450.508 5.839 1 0 JKAFLO CNc1nc(NCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc2[nH+]1 ZINC000045257484 563182890 /nfs/dbraw/zinc/18/28/90/563182890.db2.gz ISTRBVPLLRSCKS-UHFFFAOYSA-N 1 2 451.452 5.555 1 0 JKAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc32)C1 ZINC000045261606 563183294 /nfs/dbraw/zinc/18/32/94/563183294.db2.gz PAKITLSAGWEJME-IRLDBZIGSA-N 1 2 491.599 5.713 1 0 JKAFLO OCC[NH+]1CCN(Cc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)CC1 ZINC000045302483 563186437 /nfs/dbraw/zinc/18/64/37/563186437.db2.gz YMNUKCFSHYOBNW-UHFFFAOYSA-N 1 2 486.563 5.087 1 0 JKAFLO OCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)s3)c2)CC1 ZINC000045302483 563186438 /nfs/dbraw/zinc/18/64/38/563186438.db2.gz YMNUKCFSHYOBNW-UHFFFAOYSA-N 1 2 486.563 5.087 1 0 JKAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Nc2ccc3ccccc3c2)C1 ZINC000045316136 563187439 /nfs/dbraw/zinc/18/74/39/563187439.db2.gz UFCQQICDUVMVOA-NZQKXSOJSA-N 1 2 491.599 5.713 1 0 JKAFLO CNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2[nH+]1 ZINC000045319318 563187815 /nfs/dbraw/zinc/18/78/15/563187815.db2.gz CICSICZXJDAQLA-UHFFFAOYSA-N 1 2 459.553 6.203 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n(C3CCCCC3)c2c1 ZINC000045334722 563189673 /nfs/dbraw/zinc/18/96/73/563189673.db2.gz QBOUPIAQQGNKQD-QGZVFWFLSA-N 1 2 475.058 6.324 1 0 JKAFLO Cc1cc2[nH+]c(N3CCC[C@@H](C)C3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045357907 563192576 /nfs/dbraw/zinc/19/25/76/563192576.db2.gz NTUJWRQIEFMYCQ-LJQANCHMSA-N 1 2 489.704 7.073 1 0 JKAFLO O=C(CN1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1)N(c1ccccc1)c1ccccc1 ZINC000045386075 563194509 /nfs/dbraw/zinc/19/45/09/563194509.db2.gz ROOQZCIZDJRFFY-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CC[C@H]3C=CC=C[C@@H]3C2)cc[nH+]1)c1ccccc1 ZINC000049087591 563201578 /nfs/dbraw/zinc/20/15/78/563201578.db2.gz MZDVFSSURVBLHN-HDYLNDSGSA-N 1 2 482.603 6.585 1 0 JKAFLO Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(Oc3cc[nH+]cc3)CC2)nc2ncn(C)c21 ZINC000049087773 563201627 /nfs/dbraw/zinc/20/16/27/563201627.db2.gz VHOLPMHUOZLFLQ-UHFFFAOYSA-N 1 2 471.609 5.156 1 0 JKAFLO O=C(Nc1ccc(F)cc1F)c1c[nH+]ccc1Nc1ccc(Oc2ccnc3[nH]ccc32)c(F)c1 ZINC000049089094 563201825 /nfs/dbraw/zinc/20/18/25/563201825.db2.gz HWYYKWYJHADYMM-UHFFFAOYSA-N 1 2 475.430 6.163 1 0 JKAFLO Cc1ccc(C(=O)Nc2cccc3cnccc32)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049089237 563201833 /nfs/dbraw/zinc/20/18/33/563201833.db2.gz RLIRAMLOVOAWPN-UHFFFAOYSA-N 1 2 486.539 5.250 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(C)c1)cc(=O)n2C ZINC000049113711 563202723 /nfs/dbraw/zinc/20/27/23/563202723.db2.gz WAQCXGDPXYVGSB-LJAQVGFWSA-N 1 2 483.999 5.839 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1ccc(F)cc1)cc(=O)n2C ZINC000049125940 563202979 /nfs/dbraw/zinc/20/29/79/563202979.db2.gz ZDJZIVFLUPLDLB-MUUNZHRXSA-N 1 2 487.962 5.670 1 0 JKAFLO O=C(Nc1ccc(Oc2ccc(-c3[nH]cc[nH+]3)cc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000049803790 563204179 /nfs/dbraw/zinc/20/41/79/563204179.db2.gz DRUIATOGYIEBOK-UHFFFAOYSA-N 1 2 472.854 7.185 1 0 JKAFLO FC(F)(F)Oc1ccc(Nc2nccc(Nc3[nH+]ccn3-c3cccc(C(F)(F)F)c3)n2)cc1 ZINC000053314262 563205892 /nfs/dbraw/zinc/20/58/92/563205892.db2.gz ATGIPFKXEKONEJ-UHFFFAOYSA-N 1 2 480.372 6.067 1 0 JKAFLO Cc1[nH]c(-c2ccccc2)c(C)c1C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000058563519 563207305 /nfs/dbraw/zinc/20/73/05/563207305.db2.gz UPJDIJPBOJIDFL-UHFFFAOYSA-N 1 2 471.432 5.157 1 0 JKAFLO CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-n3cc[nH+]c3)ccc21 ZINC000058655421 563208619 /nfs/dbraw/zinc/20/86/19/563208619.db2.gz GTCBSXYFQAQUGP-UHFFFAOYSA-N 1 2 458.606 5.076 1 0 JKAFLO CC(C)(C)c1cc(-c2csc(C3([NH+]4CCOCC4)CCOCC3)n2)cc(C(C)(C)C)c1O ZINC000059125104 563208797 /nfs/dbraw/zinc/20/87/97/563208797.db2.gz ZIDOOIFRIVVMGK-UHFFFAOYSA-N 1 2 458.668 5.449 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC ZINC000001491420 562920332 /nfs/dbraw/zinc/92/03/32/562920332.db2.gz NDECJXFIPXCRJU-UHFFFAOYSA-N 1 2 491.544 5.239 1 0 JKAFLO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCC(N4c5ccccc5COC4=O)CC3)ccc21 ZINC000003818348 562929172 /nfs/dbraw/zinc/92/91/72/562929172.db2.gz JTBRRNXYGHOZGU-UHFFFAOYSA-N 1 2 482.584 5.374 1 0 JKAFLO CC(=O)N1CCN(c2[nH+]c3cc(C)ccc3cc2CN(C(=O)c2cccc3ccccc32)C2CC2)CC1 ZINC000011996462 562958393 /nfs/dbraw/zinc/95/83/93/562958393.db2.gz DVRILKSSDUQRFS-UHFFFAOYSA-N 1 2 492.623 5.170 1 0 JKAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)N(C)C)CC1 ZINC000013455619 562965097 /nfs/dbraw/zinc/96/50/97/562965097.db2.gz RCWCXJOHIDVJFW-IBGZPJMESA-N 1 2 480.624 5.376 1 0 JKAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)N(C)C)CC1 ZINC000013455619 562965098 /nfs/dbraw/zinc/96/50/98/562965098.db2.gz RCWCXJOHIDVJFW-IBGZPJMESA-N 1 2 480.624 5.376 1 0 JKAFLO Cc1ccc(/C=C/C(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013473038 562966116 /nfs/dbraw/zinc/96/61/16/562966116.db2.gz GHFKTNDRKOPJLR-GIDUJCDVSA-N 1 2 476.567 5.237 1 0 JKAFLO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)c1ccccc1NC(=O)Nc1ccc(F)cc1F ZINC000013475880 562967121 /nfs/dbraw/zinc/96/71/21/562967121.db2.gz ULURDEMSGHYHAW-UHFFFAOYSA-N 1 2 463.528 5.746 1 0 JKAFLO CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1Cc1c[nH+]cn1C ZINC000013489400 562968674 /nfs/dbraw/zinc/96/86/74/562968674.db2.gz DAJAUHDJUTUWBT-JOFJZCFSSA-N 1 2 488.676 6.562 1 0 JKAFLO Fc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2cc[nH+]c(NCc3ccccc3)c2)cc1 ZINC000013524479 562971338 /nfs/dbraw/zinc/97/13/38/562971338.db2.gz PIVXVZXCGYSMHO-UHFFFAOYSA-N 1 2 466.585 7.182 1 0 JKAFLO COc1cc2[nH+]c(C)nc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC ZINC000013528769 562971968 /nfs/dbraw/zinc/97/19/68/562971968.db2.gz YXGHGECPQJUHKM-UHFFFAOYSA-N 1 2 499.571 5.102 1 0 JKAFLO O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2cc[nH+]c3c(Cl)cccc23)CC1 ZINC000013528845 562972004 /nfs/dbraw/zinc/97/20/04/562972004.db2.gz FLRNBHDOJNGVPK-UHFFFAOYSA-N 1 2 458.949 6.035 1 0 JKAFLO Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc(C[NH+]4CCOCC4)ccn3)sc2c1 ZINC000013536587 562972760 /nfs/dbraw/zinc/97/27/60/562972760.db2.gz DRFVSDPRAAXLDK-UHFFFAOYSA-N 1 2 494.020 5.481 1 0 JKAFLO Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC(C)(C)O)[nH+]1 ZINC000013536668 562972791 /nfs/dbraw/zinc/97/27/91/562972791.db2.gz QXCJTHGNYGKRDA-UHFFFAOYSA-N 1 2 497.024 5.535 1 0 JKAFLO CCCN(Cc1cccc(OC)c1)c1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583182 562976062 /nfs/dbraw/zinc/97/60/62/562976062.db2.gz IIQOPKAHPHUWDS-UHFFFAOYSA-N 1 2 458.610 5.208 1 0 JKAFLO CCCN(Cc1ccc2ccccc2c1)c1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583179 562976086 /nfs/dbraw/zinc/97/60/86/562976086.db2.gz KMEIEVDXLDQYLD-UHFFFAOYSA-N 1 2 478.644 6.352 1 0 JKAFLO O=C(Cc1ccc(Oc2ccccc2)cc1)N[C@@H]1CC[N@@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013586755 562976779 /nfs/dbraw/zinc/97/67/79/562976779.db2.gz NWNGSBUSKJXPGS-HXUWFJFHSA-N 1 2 455.385 5.719 1 0 JKAFLO O=C(Cc1ccc(Oc2ccccc2)cc1)N[C@@H]1CC[N@H+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013586755 562976781 /nfs/dbraw/zinc/97/67/81/562976781.db2.gz NWNGSBUSKJXPGS-HXUWFJFHSA-N 1 2 455.385 5.719 1 0 JKAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587812 562977314 /nfs/dbraw/zinc/97/73/14/562977314.db2.gz WOYOASASOHZEDR-MHZLTWQESA-N 1 2 490.390 5.530 1 0 JKAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587811 562977361 /nfs/dbraw/zinc/97/73/61/562977361.db2.gz WOYOASASOHZEDR-HHHXNRCGSA-N 1 2 490.390 5.530 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2ccn(CC[NH+]3CCCC3)c2c1 ZINC000013611705 562979464 /nfs/dbraw/zinc/97/94/64/562979464.db2.gz HAVQSNFOQUEEEC-UHFFFAOYSA-N 1 2 474.051 5.714 1 0 JKAFLO CCn1c2ccccc2c2cc(NC(=O)C[NH+]3CCC(N4C(=O)OCc5cccc(C)c54)CC3)ccc21 ZINC000013612730 562979600 /nfs/dbraw/zinc/97/96/00/562979600.db2.gz XLPXBSOPPHZHDY-UHFFFAOYSA-N 1 2 496.611 5.683 1 0 JKAFLO CCCC(=O)c1cnc2c(OCCCc3[nH]c4ccccc4[nH+]3)cccc2c1Nc1c(C)cccc1C ZINC000013742249 562987357 /nfs/dbraw/zinc/98/73/57/562987357.db2.gz XNAJWHFFZSVULS-UHFFFAOYSA-N 1 2 492.623 7.466 1 0 JKAFLO O=C(c1cn(CC[NH+]2CCOCC2)c2ccccc12)c1ccc(Br)c2ccccc12 ZINC000013742587 562987415 /nfs/dbraw/zinc/98/74/15/562987415.db2.gz GUERXBLRCMLEOP-UHFFFAOYSA-N 1 2 463.375 5.120 1 0 JKAFLO Clc1ccc(CO[C@@H]2c3c(cc(Cl)cc3Cl)S[C@@H]2Cn2cc[nH+]c2)c(Cl)c1 ZINC000013775801 562990747 /nfs/dbraw/zinc/99/07/47/562990747.db2.gz AGWSGJRKEVNFSN-MJGOQNOKSA-N 1 2 460.213 6.929 1 0 JKAFLO Clc1ccc2c(c1)S[C@H](Cn1cc[nH+]c1)[C@@H]2OCc1cnc2cc3c(cc2c1Cl)OCO3 ZINC000013775753 562990795 /nfs/dbraw/zinc/99/07/95/562990795.db2.gz INWRHSFSXDNDLS-FYYLOGMGSA-N 1 2 486.380 5.899 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(C3CCCCC3)cc2C1 ZINC000013803071 562994688 /nfs/dbraw/zinc/99/46/88/562994688.db2.gz GLWPTKODBMVKOT-UHFFFAOYSA-N 1 2 464.613 6.273 1 0 JKAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(C3CCCCC3)cc2C1 ZINC000013803071 562994690 /nfs/dbraw/zinc/99/46/90/562994690.db2.gz GLWPTKODBMVKOT-UHFFFAOYSA-N 1 2 464.613 6.273 1 0 JKAFLO CCCCc1nn2c(C)c(-c3ccccc3)[nH+]c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825703 562998356 /nfs/dbraw/zinc/99/83/56/562998356.db2.gz VGSGKGCKKLDMEJ-UHFFFAOYSA-N 1 2 488.599 5.744 1 0 JKAFLO CCCCCNC(=O)Nc1c(SCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1N(C)C ZINC000013827565 562998600 /nfs/dbraw/zinc/99/86/00/562998600.db2.gz QNPISZGNCXWJBI-UHFFFAOYSA-N 1 2 479.694 6.419 1 0 JKAFLO CCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827674 562998689 /nfs/dbraw/zinc/99/86/89/562998689.db2.gz WSEFELCLVRGDDP-UHFFFAOYSA-N 1 2 462.638 6.592 1 0 JKAFLO CCCCCNC(=O)Nc1c(CO)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827656 562998712 /nfs/dbraw/zinc/99/87/12/562998712.db2.gz OPAYAXOOUDLIDP-UHFFFAOYSA-N 1 2 450.583 5.132 1 0 JKAFLO Nc1nc2[nH]c(Cc3ccc(Cl)c(Cl)c3)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000013859511 563001709 /nfs/dbraw/zinc/00/17/09/563001709.db2.gz HVYYWYVBZRALDO-UHFFFAOYSA-N 1 2 463.166 5.944 1 0 JKAFLO CC1(C)C(C(=O)c2cn(CC[NH+]3CCOCC3)c3cc(OCc4ccccc4)ccc23)C1(C)C ZINC000014975834 563010257 /nfs/dbraw/zinc/01/02/57/563010257.db2.gz XIOGJRJKCCIQNF-UHFFFAOYSA-N 1 2 460.618 5.417 1 0 JKAFLO Fc1ccc(C(OCCN2CC[NH+](C/C=C/c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1 ZINC000022925600 563017619 /nfs/dbraw/zinc/01/76/19/563017619.db2.gz OFYUHBGVPIWBBK-OWOJBTEDSA-N 1 2 483.002 6.055 1 0 JKAFLO Fc1ccc(C(OCCN2C[C@H]3CC[C@@H](C2)[N@H+]3C/C=C/c2cccs2)c2ccc(F)cc2)cc1 ZINC000022940905 563019658 /nfs/dbraw/zinc/01/96/58/563019658.db2.gz QOBLMKPRCUFVQW-HRDKSRBXSA-N 1 2 480.624 5.994 1 0 JKAFLO Fc1ccc(C(OCCN2C[C@H]3CC[C@@H](C2)[N@@H+]3C/C=C/c2cccs2)c2ccc(F)cc2)cc1 ZINC000022940905 563019660 /nfs/dbraw/zinc/01/96/60/563019660.db2.gz QOBLMKPRCUFVQW-HRDKSRBXSA-N 1 2 480.624 5.994 1 0 JKAFLO CCC(=O)[C@@H](Nc1ccc(Cl)cc1)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025976012 563020792 /nfs/dbraw/zinc/02/07/92/563020792.db2.gz XAQPOFUAMZOHGZ-FPOVZHCZSA-N 1 2 451.785 5.592 1 0 JKAFLO S=C(Nc1ccc(Cl)cc1Cl)O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025978731 563020840 /nfs/dbraw/zinc/02/08/40/563020840.db2.gz QPVZQYVVFFACKF-KRWDZBQOSA-N 1 2 461.201 6.652 1 0 JKAFLO CCCCc1[nH+]c(CCCC)n2c1C=CC[C@H]2c1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026575376 563030383 /nfs/dbraw/zinc/03/03/83/563030383.db2.gz ZBDSVSBMZGUVET-VWLOTQADSA-N 1 2 452.606 6.422 1 0 JKAFLO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026673672 563033391 /nfs/dbraw/zinc/03/33/91/563033391.db2.gz ZUKBLVVMZWYEAL-UHFFFAOYSA-N 1 2 472.976 5.121 1 0 JKAFLO O=C(C[N@H+]1CCc2ccccc2C1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026673672 563033392 /nfs/dbraw/zinc/03/33/92/563033392.db2.gz ZUKBLVVMZWYEAL-UHFFFAOYSA-N 1 2 472.976 5.121 1 0 JKAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)c1ccc(Oc2ccccc2)cc1 ZINC000026745185 563034931 /nfs/dbraw/zinc/03/49/31/563034931.db2.gz OLCYWDOABCSFNC-UHFFFAOYSA-N 1 2 469.544 7.103 1 0 JKAFLO COc1ccc(CNc2cc(-c3[nH]c(SCc4ccccc4)nc3-c3ccc(F)cc3)cc[nH+]2)cc1 ZINC000026959728 563038128 /nfs/dbraw/zinc/03/81/28/563038128.db2.gz ATDCPRWAKIBWOH-UHFFFAOYSA-N 1 2 496.611 7.191 1 0 JKAFLO O=C(OCC[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000027560628 563046861 /nfs/dbraw/zinc/04/68/61/563046861.db2.gz XCPRKXKPJCHXDC-UHFFFAOYSA-N 1 2 494.626 5.431 1 0 JKAFLO O=C(OCCN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000027560628 563046862 /nfs/dbraw/zinc/04/68/62/563046862.db2.gz XCPRKXKPJCHXDC-UHFFFAOYSA-N 1 2 494.626 5.431 1 0 JKAFLO O=C([O-])[C@H](CCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000027726269 563050484 /nfs/dbraw/zinc/05/04/84/563050484.db2.gz LVAFYBNSVMKLCL-FQEVSTJZSA-N 1 2 455.345 5.847 1 0 JKAFLO C=C1N=C(Cn2cc[nH+]c2)C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2Cl)C1C(=O)OCC ZINC000027731957 563050791 /nfs/dbraw/zinc/05/07/91/563050791.db2.gz XBTGYCGVPSZVAY-GFXBCDTMSA-N 1 2 483.874 5.047 1 0 JKAFLO COc1ccc(C[N@@H+]2CCc3c(sc(N)c3C(=O)c3ccc4ccccc4c3)C2)c(OC)c1OC ZINC000027881042 563052673 /nfs/dbraw/zinc/05/26/73/563052673.db2.gz PTZUTPVNPLGREM-UHFFFAOYSA-N 1 2 488.609 5.299 1 0 JKAFLO COc1ccc(C[N@H+]2CCc3c(sc(N)c3C(=O)c3ccc4ccccc4c3)C2)c(OC)c1OC ZINC000027881042 563052675 /nfs/dbraw/zinc/05/26/75/563052675.db2.gz PTZUTPVNPLGREM-UHFFFAOYSA-N 1 2 488.609 5.299 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3ccc(F)cc32)CC1)Nc1ccc(C2CCCCC2)cc1 ZINC000028116994 563056656 /nfs/dbraw/zinc/05/66/56/563056656.db2.gz SGKPJNJGLULJQC-UHFFFAOYSA-N 1 2 465.569 5.433 1 0 JKAFLO O=C(C[NH+]1CCC(N2C(=O)OCc3c(F)cccc32)CC1)Nc1ccc2[nH]c3ccccc3c2c1 ZINC000028117191 563056664 /nfs/dbraw/zinc/05/66/64/563056664.db2.gz KADRJXGKSUYEMQ-UHFFFAOYSA-N 1 2 472.520 5.020 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC[C@H]3CO)c2)cc1C(F)(F)F ZINC000028133314 563057431 /nfs/dbraw/zinc/05/74/31/563057431.db2.gz XIHFTDUKDIRRKY-FQEVSTJZSA-N 1 2 472.576 7.003 1 0 JKAFLO COc1ccc([C@@H](Cc2ccc(Cl)cc2Cl)[C@H](c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000028241928 563058728 /nfs/dbraw/zinc/05/87/28/563058728.db2.gz YBNHRMLIPQTUEJ-RSXGOPAZSA-N 1 2 467.396 6.823 1 0 JKAFLO CNc1cc(C(C)C)ccc([C@@H](c2ccc(OC)cc2)c2ccc(C(C)C)c/c(=[NH+]\C)c2O)c1=O ZINC000028247109 563058943 /nfs/dbraw/zinc/05/89/43/563058943.db2.gz ZDNUDJZRELAKGC-UHFFFAOYSA-N 1 2 472.629 5.760 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCN(C=O)CC3)c2)cc1C(F)(F)F ZINC000028339292 563060230 /nfs/dbraw/zinc/06/02/30/563060230.db2.gz SUZAUKCYSQZDMS-UHFFFAOYSA-N 1 2 473.520 5.206 1 0 JKAFLO CC(=O)N1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)cc[nH+]2)CC1 ZINC000028352427 563061131 /nfs/dbraw/zinc/06/11/31/563061131.db2.gz QSJHFUJBHHSDHO-UHFFFAOYSA-N 1 2 499.602 6.711 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(CCO)CC3)c2)cc1C(F)(F)F ZINC000028352230 563061196 /nfs/dbraw/zinc/06/11/96/563061196.db2.gz VMYQJXMFOGNDIJ-UHFFFAOYSA-N 1 2 488.575 6.526 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC(C(N)=O)CC3)c2)cc1C(F)(F)F ZINC000028357412 563061539 /nfs/dbraw/zinc/06/15/39/563061539.db2.gz QMCLITAQOBPTQP-UHFFFAOYSA-N 1 2 487.547 5.629 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CC[C@@H](O)C3)c2)cc1C(F)(F)F ZINC000028358062 563061556 /nfs/dbraw/zinc/06/15/56/563061556.db2.gz ASEPTZPIYTWOSV-LJQANCHMSA-N 1 2 458.549 6.613 1 0 JKAFLO CCCc1c2[nH+]cn(CC(C)(C)C)c2ccc1OCCCCOc1ccc(-c2nn[nH]n2)cc1 ZINC000028460817 563064476 /nfs/dbraw/zinc/06/44/76/563064476.db2.gz YIYNWRFBXBXDPW-UHFFFAOYSA-N 1 2 462.598 5.453 1 0 JKAFLO CCn1cc(-c2ccc(Cl)cc2Cl)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028464519 563064972 /nfs/dbraw/zinc/06/49/72/563064972.db2.gz UCHZYJOXNDGCCF-QFIPXVFZSA-N 1 2 465.211 7.623 1 0 JKAFLO Cn1cc(-c2ccc(Cl)cc2Cl)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028472006 563065492 /nfs/dbraw/zinc/06/54/92/563065492.db2.gz WSUYIJLFIMCFOX-OAQYLSRUSA-N 1 2 451.184 7.140 1 0 JKAFLO Clc1cccc(CNc2nc(Nc3ccc4[nH]c[nH+]c4c3)ncc2Br)c1Cl ZINC000028520272 563066187 /nfs/dbraw/zinc/06/61/87/563066187.db2.gz AQKLDCJZFPDZDG-UHFFFAOYSA-N 1 2 464.154 5.778 1 0 JKAFLO CCCC[C@@H]1Oc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028530773 563068888 /nfs/dbraw/zinc/06/88/88/563068888.db2.gz SHDNPMOOETUSNS-GOTSBHOMSA-N 1 2 467.953 5.049 1 0 JKAFLO C[C@H](c1ccccc1)n1cc[nH+]c1C1(c2ccccc2)CCN(C(=O)Nc2ccccc2)CC1 ZINC000028565631 563069469 /nfs/dbraw/zinc/06/94/69/563069469.db2.gz GEEUKIGGQGUEOJ-HSZRJFAPSA-N 1 2 450.586 6.106 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](COc3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028568601 563070025 /nfs/dbraw/zinc/07/00/25/563070025.db2.gz FGSKNRQPUTXJPG-PXNSSMCTSA-N 1 2 484.177 5.300 1 0 JKAFLO CC[C@@H](C)c1[nH+]cc([C@@H](O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569460 563070381 /nfs/dbraw/zinc/07/03/81/563070381.db2.gz BIUOUNYSALWNIX-KUHUBIRLSA-N 1 2 472.429 5.780 1 0 JKAFLO CSc1ccc(CN2C(=O)N(CCCn3cc[nH+]c3)C(=O)[C@@]2(C)c2cccc3ccccc32)cc1 ZINC000028572367 563071265 /nfs/dbraw/zinc/07/12/65/563071265.db2.gz ZXEBGRLCZDOCAL-MUUNZHRXSA-N 1 2 484.625 5.528 1 0 JKAFLO Fc1ccc(C(OCCN2C[C@H]3C[C@@H](C2)[N@H+]3Cc2cc3ccccc3o2)c2ccc(F)cc2)cc1 ZINC000028713793 563077399 /nfs/dbraw/zinc/07/73/99/563077399.db2.gz MXUTZESYNHNTLQ-WMPKNSHKSA-N 1 2 474.551 5.776 1 0 JKAFLO Fc1ccc(C(OCCN2C[C@H]3C[C@@H](C2)[N@@H+]3Cc2cc3ccccc3o2)c2ccc(F)cc2)cc1 ZINC000028713793 563077401 /nfs/dbraw/zinc/07/74/01/563077401.db2.gz MXUTZESYNHNTLQ-WMPKNSHKSA-N 1 2 474.551 5.776 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@H](Cc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 ZINC000028766920 563078750 /nfs/dbraw/zinc/07/87/50/563078750.db2.gz ZVHUTQWXBDROQY-JYFHCDHNSA-N 1 2 465.380 6.368 1 0 JKAFLO Clc1ccc([C@@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028766693 563078775 /nfs/dbraw/zinc/07/87/75/563078775.db2.gz TVWSBRQBUUFOSI-OALUTQOASA-N 1 2 454.151 5.594 1 0 JKAFLO O=C(c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1)N1CCC(c2ccccc2)CC1 ZINC000028768605 563078972 /nfs/dbraw/zinc/07/89/72/563078972.db2.gz PEVUWWOVVFKNBP-UHFFFAOYSA-N 1 2 475.514 7.017 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@@H](c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768511 563079034 /nfs/dbraw/zinc/07/90/34/563079034.db2.gz FOEUMZMKNXQZRU-OALUTQOASA-N 1 2 454.151 5.594 1 0 JKAFLO COc1ccc(CNC(=O)c2ccc([C@H]3c4[nH]c[nH+]c4CCN3Cc3cccc(Cl)c3)cc2)cc1 ZINC000028820384 563080614 /nfs/dbraw/zinc/08/06/14/563080614.db2.gz FBGMBFCNXLQZOZ-MHZLTWQESA-N 1 2 487.003 5.149 1 0 JKAFLO CC[C@H](CCCCCn1c(C)[nH+]c(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F ZINC000028821687 563080727 /nfs/dbraw/zinc/08/07/27/563080727.db2.gz BDZLAFXHYNNBSK-AREMUKBSSA-N 1 2 499.630 7.792 1 0 JKAFLO FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3cccc[nH+]3)cc1)c1ccccc1S2 ZINC000028821670 563080739 /nfs/dbraw/zinc/08/07/39/563080739.db2.gz UKDMXQRMEHEMHM-UHFFFAOYSA-N 1 2 463.528 7.515 1 0 JKAFLO Cc1[nH+]c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1 ZINC000028821683 563080777 /nfs/dbraw/zinc/08/07/77/563080777.db2.gz KCHOVCICRIAYSX-UHFFFAOYSA-N 1 2 453.586 6.875 1 0 JKAFLO CC[C@@H](CCCCCn1c(C)[nH+]c(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F ZINC000028821686 563080779 /nfs/dbraw/zinc/08/07/79/563080779.db2.gz BDZLAFXHYNNBSK-SANMLTNESA-N 1 2 499.630 7.792 1 0 JKAFLO COc1cc(-c2csc3c2c(N)[nH+]cc3CCCO)ccc1NC(=O)c1cc2ccccc2n1C ZINC000028822582 563081190 /nfs/dbraw/zinc/08/11/90/563081190.db2.gz BGPDVHQUNWLDHE-UHFFFAOYSA-N 1 2 486.597 5.223 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952638 563087657 /nfs/dbraw/zinc/08/76/57/563087657.db2.gz DSITZMXZLKPDPI-UHFFFAOYSA-N 1 2 467.569 5.504 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952638 563087658 /nfs/dbraw/zinc/08/76/58/563087658.db2.gz DSITZMXZLKPDPI-UHFFFAOYSA-N 1 2 467.569 5.504 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[N@@H+]1C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952769 563087724 /nfs/dbraw/zinc/08/77/24/563087724.db2.gz QIQYSYJIMBUMTA-QHCPKHFHSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[N@H+]1C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952769 563087725 /nfs/dbraw/zinc/08/77/25/563087725.db2.gz QIQYSYJIMBUMTA-QHCPKHFHSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[N@@H+]1C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952769 563087726 /nfs/dbraw/zinc/08/77/26/563087726.db2.gz QIQYSYJIMBUMTA-QHCPKHFHSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[N@H+]1C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952769 563087727 /nfs/dbraw/zinc/08/77/27/563087727.db2.gz QIQYSYJIMBUMTA-QHCPKHFHSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@H]1CCC[N@@H+]1C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952772 563087730 /nfs/dbraw/zinc/08/77/30/563087730.db2.gz QIQYSYJIMBUMTA-HSZRJFAPSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@H]1CCC[N@H+]1C)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952772 563087731 /nfs/dbraw/zinc/08/77/31/563087731.db2.gz QIQYSYJIMBUMTA-HSZRJFAPSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@H]1CCC[N@@H+]1C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952772 563087732 /nfs/dbraw/zinc/08/77/32/563087732.db2.gz QIQYSYJIMBUMTA-HSZRJFAPSA-N 1 2 481.596 5.892 1 0 JKAFLO COc1cc2c(cc1OCC[C@H]1CCC[N@H+]1C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000028952772 563087733 /nfs/dbraw/zinc/08/77/33/563087733.db2.gz QIQYSYJIMBUMTA-HSZRJFAPSA-N 1 2 481.596 5.892 1 0 JKAFLO Cc1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)nc(C)[nH+]1 ZINC000028952834 563087857 /nfs/dbraw/zinc/08/78/57/563087857.db2.gz GGPVDPFUOGOOCN-UHFFFAOYSA-N 1 2 487.482 6.371 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@@H]1CCCc2[nH+]c(-c3ccc4c(c3)OCO4)cc(OC)c21 ZINC000029053146 563093187 /nfs/dbraw/zinc/09/31/87/563093187.db2.gz PDRSADQDRFEGBQ-RUZDIDTESA-N 1 2 452.554 6.543 1 0 JKAFLO CCN(c1cccc2ccccc21)[C@@H]1CCCc2[nH+]c(-c3cccc4ccccc43)cc(OC)c21 ZINC000029053421 563093266 /nfs/dbraw/zinc/09/32/66/563093266.db2.gz OZUHXJWRMSTYIM-SSEXGKCCSA-N 1 2 458.605 7.968 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@@H+]1CCc2ccc(C(F)(F)F)cc2C1 ZINC000029054027 563093320 /nfs/dbraw/zinc/09/33/20/563093320.db2.gz JVKYUESMTWIVHE-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2[N@H+]1CCc2ccc(C(F)(F)F)cc2C1 ZINC000029054027 563093321 /nfs/dbraw/zinc/09/33/21/563093321.db2.gz JVKYUESMTWIVHE-SANMLTNESA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@@H+]1CCc2ccc(C(F)(F)F)cc2C1 ZINC000029054032 563093389 /nfs/dbraw/zinc/09/33/89/563093389.db2.gz JVKYUESMTWIVHE-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@H+]1CCc2ccc(C(F)(F)F)cc2C1 ZINC000029054032 563093391 /nfs/dbraw/zinc/09/33/91/563093391.db2.gz JVKYUESMTWIVHE-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4cc(C)on4)c3)c2cc1OC ZINC000029134011 563097621 /nfs/dbraw/zinc/09/76/21/563097621.db2.gz ZDWOBQHLTMTKEA-UHFFFAOYSA-N 1 2 455.470 5.746 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(cccc4C(=O)Nc4nccs4)c3)c2cc1OC ZINC000029134094 563097623 /nfs/dbraw/zinc/09/76/23/563097623.db2.gz DSVAITHOERESIB-UHFFFAOYSA-N 1 2 457.511 5.906 1 0 JKAFLO Cc1cc(C)cc(NCc2ccc3[nH+]c(NCCc4ccccc4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134158 563097762 /nfs/dbraw/zinc/09/77/62/563097762.db2.gz RLKKTSCNGLBIAF-UHFFFAOYSA-N 1 2 491.639 6.377 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)nccc4C(=O)Nc3ccc(Cl)cc3)c2cc1OC ZINC000029134675 563098027 /nfs/dbraw/zinc/09/80/27/563098027.db2.gz RRBXHERNTPHTQX-UHFFFAOYSA-N 1 2 485.927 6.498 1 0 JKAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OCc3ccccc3)cc2)cc1 ZINC000029336224 563100774 /nfs/dbraw/zinc/10/07/74/563100774.db2.gz FOENCGHEGSIBTJ-MUUNZHRXSA-N 1 2 486.568 5.051 1 0 JKAFLO CCCCC1=[NH+]C2(CCCC2)C(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029346757 563101392 /nfs/dbraw/zinc/10/13/92/563101392.db2.gz WZHJBFHCYASUBQ-UHFFFAOYSA-N 1 2 470.621 5.804 1 0 JKAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)oc(=O)c1c2C[N@H+](Cc2ccccc2)CC1 ZINC000034419473 563113577 /nfs/dbraw/zinc/11/35/77/563113577.db2.gz XSRRMLZFGDSSAD-FQEVSTJZSA-N 1 2 471.572 6.322 1 0 JKAFLO C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)oc(=O)c1c2C[N@@H+](Cc2ccccc2)CC1 ZINC000034419473 563113579 /nfs/dbraw/zinc/11/35/79/563113579.db2.gz XSRRMLZFGDSSAD-FQEVSTJZSA-N 1 2 471.572 6.322 1 0 JKAFLO CC(C)CCn1c(Cn2c3ccccc3n(C(=O)NCc3ccccc3)c2=O)[nH+]c2ccccc21 ZINC000034481610 563113708 /nfs/dbraw/zinc/11/37/08/563113708.db2.gz WQBSXSLCYWRMBN-UHFFFAOYSA-N 1 2 467.573 5.005 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000034643014 563114328 /nfs/dbraw/zinc/11/43/28/563114328.db2.gz BJNBXZWXQWCMNW-UHFFFAOYSA-N 1 2 452.945 6.688 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000035985677 563121783 /nfs/dbraw/zinc/12/17/83/563121783.db2.gz YZBMBXSAQFTDCP-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2cc[nH+]c2)C(=O)N1Cc1cccc(Cl)c1 ZINC000036330424 563125986 /nfs/dbraw/zinc/12/59/86/563125986.db2.gz KTIYPXIOLFUYRZ-HHHXNRCGSA-N 1 2 472.976 5.460 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC ZINC000036488662 563130647 /nfs/dbraw/zinc/13/06/47/563130647.db2.gz KOSDHWQYVDNUML-UHFFFAOYSA-N 1 2 467.500 6.231 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000038660504 563135214 /nfs/dbraw/zinc/13/52/14/563135214.db2.gz QJXZQIYIFNIJIO-YTTGMZPUSA-N 1 2 478.611 6.282 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000038661892 563135308 /nfs/dbraw/zinc/13/53/08/563135308.db2.gz AOQSRDPSBXFFQW-JGCGQSQUSA-N 1 2 495.066 6.796 1 0 JKAFLO CCC(=O)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000039239010 563136437 /nfs/dbraw/zinc/13/64/37/563136437.db2.gz NGBKHOCUOBOWPM-WDYNHAJCSA-N 1 2 458.602 5.249 1 0 JKAFLO CCC(=O)O[C@@H](c1ccccc1)[C@H](c1ccccc1)N1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000039239012 563136480 /nfs/dbraw/zinc/13/64/80/563136480.db2.gz NGBKHOCUOBOWPM-VMPREFPWSA-N 1 2 458.602 5.249 1 0 JKAFLO Clc1ccc(Cc2c[nH+]c(-c3csc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1 ZINC000040380103 563137452 /nfs/dbraw/zinc/13/74/52/563137452.db2.gz BPTRIBNSVMBJGJ-UHFFFAOYSA-N 1 2 465.018 6.867 1 0 JKAFLO Clc1ccc(CC[C@@]2(Cn3cc[nH+]c3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1 ZINC000040407421 563140292 /nfs/dbraw/zinc/14/02/92/563140292.db2.gz FIBVJAHFMJFMLB-RBBKRZOGSA-N 1 2 493.854 5.836 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(Br)cc2)cc1-c1ccccc1 ZINC000040411032 563140689 /nfs/dbraw/zinc/14/06/89/563140689.db2.gz MLGATVPULLOMLB-UHFFFAOYSA-N 1 2 476.374 5.760 1 0 JKAFLO C[N@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413319 563141061 /nfs/dbraw/zinc/14/10/61/563141061.db2.gz SCUPHOKPNXPNLB-VWLOTQADSA-N 1 2 487.600 5.102 1 0 JKAFLO C[N@@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413319 563141063 /nfs/dbraw/zinc/14/10/63/563141063.db2.gz SCUPHOKPNXPNLB-VWLOTQADSA-N 1 2 487.600 5.102 1 0 JKAFLO C[NH+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCC[N@H+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413319 563141065 /nfs/dbraw/zinc/14/10/65/563141065.db2.gz SCUPHOKPNXPNLB-VWLOTQADSA-N 1 2 487.600 5.102 1 0 JKAFLO C[NH+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413319 563141067 /nfs/dbraw/zinc/14/10/67/563141067.db2.gz SCUPHOKPNXPNLB-VWLOTQADSA-N 1 2 487.600 5.102 1 0 JKAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N[C@@H](C)c2ccccc2)c1 ZINC000040420733 563141422 /nfs/dbraw/zinc/14/14/22/563141422.db2.gz WXFZPNQLVUNFGP-SFHVURJKSA-N 1 2 462.594 6.293 1 0 JKAFLO Nc1ccccc1NC(=O)/C=C/c1ccc2c(c1)[nH+]c(CCc1ccccc1)n2Cc1ccccn1 ZINC000040422138 563141801 /nfs/dbraw/zinc/14/18/01/563141801.db2.gz KQTPKKGWZCMLER-OBGWFSINSA-N 1 2 473.580 5.499 1 0 JKAFLO c1c[nH]c(-c2ccc(NCc3c[nH+]cn3Cc3ccc(-c4ccccc4)cc3)cc2-c2ccccc2)c1 ZINC000040429882 563143432 /nfs/dbraw/zinc/14/34/32/563143432.db2.gz PSTDEPRPVKJADX-UHFFFAOYSA-N 1 2 480.615 7.873 1 0 JKAFLO CC(C)(C)c1ccc(-c2nc3c(cccc3N3CC[NH+](Cc4cccc5[nH]c(=S)[nH]c54)CC3)[nH]2)cc1 ZINC000040863391 563150464 /nfs/dbraw/zinc/15/04/64/563150464.db2.gz LMDJCZQDFNSVLY-UHFFFAOYSA-N 1 2 496.684 6.388 1 0 JKAFLO CCOP(=O)(C[NH2+]Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC ZINC000040892902 563153434 /nfs/dbraw/zinc/15/34/34/563153434.db2.gz SDFJPCASBWGULI-UHFFFAOYSA-N 1 2 473.535 5.563 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(Br)cc3C(=O)c3ccccc3)c2cc1OC ZINC000040939872 563158779 /nfs/dbraw/zinc/15/87/79/563158779.db2.gz PDBFHEVTKUUIMI-UHFFFAOYSA-N 1 2 464.315 6.038 1 0 JKAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(Cl)c(Cl)c1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040950593 563159505 /nfs/dbraw/zinc/15/95/05/563159505.db2.gz FIPKTJXYARUTNO-XMMPIXPASA-N 1 2 499.438 5.469 1 0 JKAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(Cl)c(Cl)c1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000040950593 563159506 /nfs/dbraw/zinc/15/95/06/563159506.db2.gz FIPKTJXYARUTNO-XMMPIXPASA-N 1 2 499.438 5.469 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(-c3ccccc3)c2)cc1-c1ccccc1 ZINC000040953382 563160285 /nfs/dbraw/zinc/16/02/85/563160285.db2.gz PJIYYVAXRYLDQZ-UHFFFAOYSA-N 1 2 473.576 6.664 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc(C(C)(C)C)c2)cc1-c1ccccc1 ZINC000040954997 563160643 /nfs/dbraw/zinc/16/06/43/563160643.db2.gz WSEUBPZBWFKSIB-UHFFFAOYSA-N 1 2 453.586 6.295 1 0 JKAFLO Cc1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040956855 563161031 /nfs/dbraw/zinc/16/10/31/563161031.db2.gz CWBRFZKYJPYGAK-UHFFFAOYSA-N 1 2 497.039 5.013 1 0 JKAFLO CCN(c1[nH]c2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH+]1)C1CCCCC1 ZINC000040973552 563161569 /nfs/dbraw/zinc/16/15/69/563161569.db2.gz PWFJIBPQJQUEFB-UHFFFAOYSA-N 1 2 458.528 6.312 1 0 JKAFLO CN1N=C(c2ccc(Br)cc2)[C@@H](n2cc[nH+]c2)[C@H]1c1ccc(Br)cc1 ZINC000040977498 563162255 /nfs/dbraw/zinc/16/22/55/563162255.db2.gz WVYYNNBORRVQAK-RTBURBONSA-N 1 2 460.173 5.040 1 0 JKAFLO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)[NH2+]C23CCCCC3)c1 ZINC000043015635 563164524 /nfs/dbraw/zinc/16/45/24/563164524.db2.gz ZBIPNXHCIBNIDS-AJTFRIOCSA-N 1 2 486.660 5.528 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000043017781 563164712 /nfs/dbraw/zinc/16/47/12/563164712.db2.gz OUIHDYRODZRVIH-UHFFFAOYSA-N 1 2 481.596 5.894 1 0 JKAFLO COc1cc2c(cc1OCC[NH+]1CCCCC1)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 ZINC000043017781 563164714 /nfs/dbraw/zinc/16/47/14/563164714.db2.gz OUIHDYRODZRVIH-UHFFFAOYSA-N 1 2 481.596 5.894 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(NC3CCCCC3)nc[nH+]2)c2cccc(Br)c2)cc1 ZINC000043018882 563164809 /nfs/dbraw/zinc/16/48/09/563164809.db2.gz UZZFHDXEQFGPAN-HXUWFJFHSA-N 1 2 499.884 7.076 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(NC3CCCCC3)[nH+]cn2)c2cccc(Br)c2)cc1 ZINC000043018882 563164811 /nfs/dbraw/zinc/16/48/11/563164811.db2.gz UZZFHDXEQFGPAN-HXUWFJFHSA-N 1 2 499.884 7.076 1 0 JKAFLO CC(=O)N(C)Cc1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2[nH+]1 ZINC000043022314 563165175 /nfs/dbraw/zinc/16/51/75/563165175.db2.gz AJYZGIPEBSDQDP-UHFFFAOYSA-N 1 2 466.463 5.251 1 0 JKAFLO C[C@H](O)c1c(C2CC2)[nH+]c2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cn21 ZINC000043060563 563165728 /nfs/dbraw/zinc/16/57/28/563165728.db2.gz DQHIOOGYMMTCIA-HNNXBMFYSA-N 1 2 465.475 6.203 1 0 JKAFLO O=C(Nc1ccc2[nH+]c(C3CC3)c(C3CC3)n2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000043078536 563166887 /nfs/dbraw/zinc/16/68/87/563166887.db2.gz AXFYSAQZJQZXEE-UHFFFAOYSA-N 1 2 461.487 7.027 1 0 JKAFLO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)[NH2+]C23CCCC3)c1 ZINC000043122382 563167628 /nfs/dbraw/zinc/16/76/28/563167628.db2.gz NNRUHRCMXVRSMN-HFZDXXHNSA-N 1 2 472.633 5.137 1 0 JKAFLO CC(C)CCN(Cc1c[nH+]cn1Cc1cccc(Cl)c1)C(=O)c1cncc(-c2ccccc2)c1 ZINC000045167880 563173399 /nfs/dbraw/zinc/17/33/99/563173399.db2.gz JWEGFAWIRXBZOJ-UHFFFAOYSA-N 1 2 473.020 6.335 1 0 JKAFLO CC[C@@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3cccc(SC)c3)n([C@H](C)C(C)C)c2c1 ZINC000045188130 563174741 /nfs/dbraw/zinc/17/47/41/563174741.db2.gz JYHFAFLLHCVVRI-IAGOWNOFSA-N 1 2 460.669 5.796 1 0 JKAFLO COc1ccc(Nc2nc(NCc3ccc(-n4cc[nH+]c4)cc3)cc(-c3ccc(OC)cc3)n2)cc1 ZINC000045192411 563176248 /nfs/dbraw/zinc/17/62/48/563176248.db2.gz QCSQNLGGMFTAKY-UHFFFAOYSA-N 1 2 478.556 5.702 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)cc3)n([C@H]3CCCC[C@@H]3C)c2c1 ZINC000045201662 563178380 /nfs/dbraw/zinc/17/83/80/563178380.db2.gz KGSRHUPBMAPIKV-YDHSSHFGSA-N 1 2 454.640 5.916 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)CC1 ZINC000045202569 563178872 /nfs/dbraw/zinc/17/88/72/563178872.db2.gz XPGIEBAPASJVJN-UHFFFAOYSA-N 1 2 499.562 5.163 1 0 JKAFLO CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3cc(CN4CC[NH+](C)CC4)ccc3[nH]2)co1 ZINC000045210540 563179326 /nfs/dbraw/zinc/17/93/26/563179326.db2.gz CZOYHIYNXIKVKI-UHFFFAOYSA-N 1 2 494.039 5.244 1 0 JKAFLO CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CN4CC[NH+](C)CC4)cc3[nH]2)co1 ZINC000045210540 563179327 /nfs/dbraw/zinc/17/93/27/563179327.db2.gz CZOYHIYNXIKVKI-UHFFFAOYSA-N 1 2 494.039 5.244 1 0 JKAFLO CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3cc(C[NH+]4CCN(C)CC4)ccc3[nH]2)co1 ZINC000045210540 563179328 /nfs/dbraw/zinc/17/93/28/563179328.db2.gz CZOYHIYNXIKVKI-UHFFFAOYSA-N 1 2 494.039 5.244 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)s3)nc21 ZINC000045211099 563179630 /nfs/dbraw/zinc/17/96/30/563179630.db2.gz CEWUNVYURUUSMR-UHFFFAOYSA-N 1 2 476.609 6.137 1 0 JKAFLO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)s3)[nH]c21 ZINC000045211099 563179632 /nfs/dbraw/zinc/17/96/32/563179632.db2.gz CEWUNVYURUUSMR-UHFFFAOYSA-N 1 2 476.609 6.137 1 0 JKAFLO O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1O)CC[N@H+](C1CCC1)CC2 ZINC000045231142 563181353 /nfs/dbraw/zinc/18/13/53/563181353.db2.gz FBXHKVPDTPUMCW-UHFFFAOYSA-N 1 2 498.044 5.411 1 0 JKAFLO O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1O)CC[N@@H+](C1CCC1)CC2 ZINC000045231142 563181355 /nfs/dbraw/zinc/18/13/55/563181355.db2.gz FBXHKVPDTPUMCW-UHFFFAOYSA-N 1 2 498.044 5.411 1 0 JKAFLO FC(F)(F)c1cccc2c(NC3CCCCC3)c(C3N=NC(=S)N3Cc3ccccc3)c[nH+]c21 ZINC000045255080 563182512 /nfs/dbraw/zinc/18/25/12/563182512.db2.gz HJRGGBDESJYWHD-UHFFFAOYSA-N 1 2 483.563 6.594 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccccc1)[C@H]2c1cccc2ccccc21 ZINC000045287529 563184184 /nfs/dbraw/zinc/18/41/84/563184184.db2.gz BDKKCFLICXKRRH-GJMJJNOCSA-N 1 2 460.577 6.133 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON=C(c1ccccc1)[C@H]2c1cccc2ccccc21 ZINC000045287529 563184185 /nfs/dbraw/zinc/18/41/85/563184185.db2.gz BDKKCFLICXKRRH-GJMJJNOCSA-N 1 2 460.577 6.133 1 0 JKAFLO Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)[C@@H](C)CN5CC[NH+](C)CC5)c4)s3)nc21 ZINC000045302359 563186294 /nfs/dbraw/zinc/18/62/94/563186294.db2.gz VWHHEBWARHLMQO-IBGZPJMESA-N 1 2 473.646 5.089 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045356040 563192394 /nfs/dbraw/zinc/19/23/94/563192394.db2.gz APFIMMRBLUEEJX-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO Cc1cc2[nH+]c(N3CCC[C@H](C)C3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045357904 563192564 /nfs/dbraw/zinc/19/25/64/563192564.db2.gz NTUJWRQIEFMYCQ-IBGZPJMESA-N 1 2 489.704 7.073 1 0 JKAFLO Cc1cc2[nH+]c(N3CCCCC3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045357428 563192570 /nfs/dbraw/zinc/19/25/70/563192570.db2.gz ANWRAMASORWQMX-UHFFFAOYSA-N 1 2 475.677 6.827 1 0 JKAFLO O=C(CC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000045365131 563192913 /nfs/dbraw/zinc/19/29/13/563192913.db2.gz JWHAZXDKSGAIEK-YTTGMZPUSA-N 1 2 495.066 6.796 1 0 JKAFLO C[C@H](CC(=O)NC1CCCCC1)CC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045371479 563193762 /nfs/dbraw/zinc/19/37/62/563193762.db2.gz OOSKVSGVEVXFST-MNNSJKJDSA-N 1 2 496.095 5.439 1 0 JKAFLO COC(=O)CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000045498810 563196308 /nfs/dbraw/zinc/19/63/08/563196308.db2.gz ACMGPDQAZWGVDG-INIZCTEOSA-N 1 2 462.550 5.716 1 0 JKAFLO CC(C)c1[nH+]c2c(c(C3CCCCC3)c1[C@@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2 ZINC000049033111 563198148 /nfs/dbraw/zinc/19/81/48/563198148.db2.gz UPPJNDFCGIBSES-CUNXSJBXSA-N 1 2 487.606 7.503 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@@H]([N@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049034185 563198413 /nfs/dbraw/zinc/19/84/13/563198413.db2.gz YIWKJQXEQMOKSF-QHODPUCZSA-N 1 2 481.974 5.529 1 0 JKAFLO O=C(/C=C\c1ccccc1Cl)N1CC[C@@H]([N@@H+](Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049034185 563198414 /nfs/dbraw/zinc/19/84/14/563198414.db2.gz YIWKJQXEQMOKSF-QHODPUCZSA-N 1 2 481.974 5.529 1 0 JKAFLO COc1ccc(/C=C/C[NH+]2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000049048583 563199667 /nfs/dbraw/zinc/19/96/67/563199667.db2.gz WAGKNCTULDCRRT-ZHACJKMWSA-N 1 2 482.668 6.245 1 0 JKAFLO Nc1ccc(-c2cnn3c2nccc3-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c[nH+]1 ZINC000049048587 563199746 /nfs/dbraw/zinc/19/97/46/563199746.db2.gz UXQZKYRXGWLYAD-UHFFFAOYSA-N 1 2 474.446 5.312 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@@H+]4CCC[C@H]4c4ccccc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049051156 563200019 /nfs/dbraw/zinc/20/00/19/563200019.db2.gz CEZDODXJQXTEFV-FQEVSTJZSA-N 1 2 486.969 7.060 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@H+]4CCC[C@H]4c4ccccc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049051156 563200021 /nfs/dbraw/zinc/20/00/21/563200021.db2.gz CEZDODXJQXTEFV-FQEVSTJZSA-N 1 2 486.969 7.060 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000049069211 563201057 /nfs/dbraw/zinc/20/10/57/563201057.db2.gz SKVOYCWFAMLWLN-UHFFFAOYSA-N 1 2 453.933 6.083 1 0 JKAFLO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 ZINC000049069748 563201146 /nfs/dbraw/zinc/20/11/46/563201146.db2.gz IYLXTMVFFPDRMN-UHFFFAOYSA-N 1 2 479.506 5.009 1 0 JKAFLO Nc1nc2[nH]c(Cc3ccc(Cl)cc3Cl)cc2c(Nc2cccc(C(F)(F)F)c2)[nH+]1 ZINC000049073252 563201583 /nfs/dbraw/zinc/20/15/83/563201583.db2.gz ATDJLDZCOSGBPH-UHFFFAOYSA-N 1 2 452.267 6.200 1 0 JKAFLO CN1CCc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4c3C[N@@H+](C)CC4)c2C1 ZINC000049109807 563202133 /nfs/dbraw/zinc/20/21/33/563202133.db2.gz JADBPNYNHZGHDV-UHFFFAOYSA-N 1 2 496.743 7.003 1 0 JKAFLO CN1CCc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4c3C[N@H+](C)CC4)c2C1 ZINC000049109807 563202134 /nfs/dbraw/zinc/20/21/34/563202134.db2.gz JADBPNYNHZGHDV-UHFFFAOYSA-N 1 2 496.743 7.003 1 0 JKAFLO Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049111330 563202285 /nfs/dbraw/zinc/20/22/85/563202285.db2.gz ZVIKAJOZJVAHPH-UHFFFAOYSA-N 1 2 491.599 6.000 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cc(C)cc(C)c1)cc(=O)n2C ZINC000049124760 563202910 /nfs/dbraw/zinc/20/29/10/563202910.db2.gz RLZHDDZTJOEOSB-PMERELPUSA-N 1 2 498.026 6.148 1 0 JKAFLO Nc1nc(Nc2[nH+]ccn2-c2cccc(C(F)(F)F)c2)cc(Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000053296645 563205685 /nfs/dbraw/zinc/20/56/85/563205685.db2.gz VSJQBBUUBNXQCF-UHFFFAOYSA-N 1 2 495.387 5.649 1 0 JKAFLO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)Oc1cc[nH+]cc1)CC2 ZINC000053299165 563205782 /nfs/dbraw/zinc/20/57/82/563205782.db2.gz FWEPEQQVADAZRK-FQEVSTJZSA-N 1 2 495.553 5.059 1 0 JKAFLO O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3cccc[nH+]3)C2)CC1 ZINC000003955732 562930818 /nfs/dbraw/zinc/93/08/18/562930818.db2.gz NVFYPFBWMMCJKI-UHFFFAOYSA-N 1 2 471.445 5.642 1 0 JKAFLO C[C@@H](Cn1cc[nH+]c1NC#N)c1ccc(OC(F)F)c(OCCCCCc2ccccc2)c1 ZINC000013439002 562962678 /nfs/dbraw/zinc/96/26/78/562962678.db2.gz YIZJKOHNEXJBBV-IBGZPJMESA-N 1 2 454.521 5.973 1 0 JKAFLO COc1cc([C@@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CC[N@H+](CC(N)=O)C1)C(C)(C)O2 ZINC000013455677 562965085 /nfs/dbraw/zinc/96/50/85/562965085.db2.gz WGBUMONGBSKHGZ-SFHVURJKSA-N 1 2 466.597 5.076 1 0 JKAFLO COc1cc([C@@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CC[N@@H+](CC(N)=O)C1)C(C)(C)O2 ZINC000013455677 562965086 /nfs/dbraw/zinc/96/50/86/562965086.db2.gz WGBUMONGBSKHGZ-SFHVURJKSA-N 1 2 466.597 5.076 1 0 JKAFLO Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCn1cc[nH+]c1 ZINC000013474174 562966582 /nfs/dbraw/zinc/96/65/82/562966582.db2.gz FMBAOXRBFLKKIH-UHFFFAOYSA-N 1 2 477.612 6.746 1 0 JKAFLO CCOc1cc2nc(Cn3cc[nH+]c3)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC ZINC000013490834 562969346 /nfs/dbraw/zinc/96/93/46/562969346.db2.gz RKLPKDNPVXSSSC-UHFFFAOYSA-N 1 2 486.601 5.848 1 0 JKAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2 ZINC000013534393 562972532 /nfs/dbraw/zinc/97/25/32/562972532.db2.gz LFQZHAKGDXWDRR-ONEGZZNKSA-N 1 2 492.450 5.673 1 0 JKAFLO CCN(Cc1ccc(Cl)c(Cl)c1)c1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583173 562976082 /nfs/dbraw/zinc/97/60/82/562976082.db2.gz YZRJWKRUEGLHMO-UHFFFAOYSA-N 1 2 483.447 6.116 1 0 JKAFLO CC(/C=C/C1=C(C)[C@H](n2cc[nH+]c2)CCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc(O)cc1 ZINC000013586652 562976742 /nfs/dbraw/zinc/97/67/42/562976742.db2.gz JHEWGPADVYIQFU-XJKHIFIOSA-N 1 2 457.618 6.910 1 0 JKAFLO Cn1c[nH+]cc1[C@@](C)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587822 562977325 /nfs/dbraw/zinc/97/73/25/562977325.db2.gz AOAQWAKHGOYQKE-NDEPHWFRSA-N 1 2 488.418 6.600 1 0 JKAFLO Cn1c[nH+]cc1[C@H](c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587820 562977373 /nfs/dbraw/zinc/97/73/73/562977373.db2.gz JZRFTYGHLKQOLR-HHHXNRCGSA-N 1 2 474.391 6.426 1 0 JKAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)cc(-c3cccc(Cl)c3)c2c1 ZINC000013587827 562977422 /nfs/dbraw/zinc/97/74/22/562977422.db2.gz YLWZTUJNSOKAOC-SANMLTNESA-N 1 2 476.363 5.520 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC ZINC000013610126 562979261 /nfs/dbraw/zinc/97/92/61/562979261.db2.gz WEDWUMJCHQDOEH-UHFFFAOYSA-N 1 2 451.429 5.967 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3Cl)c2cc1OC ZINC000013610174 562979330 /nfs/dbraw/zinc/97/93/30/562979330.db2.gz ZJIOFIWKIMJTMZ-UHFFFAOYSA-N 1 2 485.874 6.620 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3F)c2cc1OC ZINC000013610170 562979332 /nfs/dbraw/zinc/97/93/32/562979332.db2.gz NZYLXYBIWNIAGH-UHFFFAOYSA-N 1 2 469.419 6.106 1 0 JKAFLO Cc1cc2c(cccc2NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)n1CC[NH+](C)C ZINC000013611665 562979388 /nfs/dbraw/zinc/97/93/88/562979388.db2.gz MJLYOTHQZJNIQC-UHFFFAOYSA-N 1 2 462.040 5.489 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1 ZINC000013611768 562979528 /nfs/dbraw/zinc/97/95/28/562979528.db2.gz XQIZCPRJWQBHCO-UHFFFAOYSA-N 1 2 474.051 5.954 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2[nH]cc(CC[NH+]3CCCC3)c2c1 ZINC000013611750 562979531 /nfs/dbraw/zinc/97/95/31/562979531.db2.gz HIGZEHKSXXYSGV-UHFFFAOYSA-N 1 2 474.051 5.784 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)c2cc1OC ZINC000013684372 562984351 /nfs/dbraw/zinc/98/43/51/562984351.db2.gz JAXRQZOMEYHMHJ-UHFFFAOYSA-N 1 2 493.972 5.825 1 0 JKAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(=O)OC)ccc2[nH+]1 ZINC000013728676 562985046 /nfs/dbraw/zinc/98/50/46/562985046.db2.gz VAWKMQAKEHQCPA-UHFFFAOYSA-N 1 2 465.513 5.010 1 0 JKAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc2[nH+]1 ZINC000013728673 562985079 /nfs/dbraw/zinc/98/50/79/562985079.db2.gz FSMIVVJHYQWUQU-UHFFFAOYSA-N 1 2 475.474 6.242 1 0 JKAFLO CCCc1[nH+]c2c(cc(-c3ccccn3)cc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013732084 562985297 /nfs/dbraw/zinc/98/52/97/562985297.db2.gz LAWAYKLMVNQNNS-UHFFFAOYSA-N 1 2 485.595 6.255 1 0 JKAFLO Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH+](Cc2cncc(Br)c2)CC1 ZINC000013738234 562986453 /nfs/dbraw/zinc/98/64/53/562986453.db2.gz KURYPMVCSCLKPM-UHFFFAOYSA-N 1 2 480.837 6.089 1 0 JKAFLO COC(=O)c1cncc(C[NH+]2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 ZINC000013738239 562986538 /nfs/dbraw/zinc/98/65/38/562986538.db2.gz ZRHLFYRIEPVVBV-UHFFFAOYSA-N 1 2 459.977 5.113 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@H+](Cc3ncc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757038 562988812 /nfs/dbraw/zinc/98/88/12/562988812.db2.gz HBAPMWYWEYPKLS-UNMCSNQZSA-N 1 2 483.456 6.370 1 0 JKAFLO FC(F)(F)c1cc(CO[C@H]2CCC[N@@H+](Cc3ncc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000013757038 562988814 /nfs/dbraw/zinc/98/88/14/562988814.db2.gz HBAPMWYWEYPKLS-UNMCSNQZSA-N 1 2 483.456 6.370 1 0 JKAFLO CCCN(CC1CC1)c1[nH+]c(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Br ZINC000013759983 562989375 /nfs/dbraw/zinc/98/93/75/562989375.db2.gz KHMUNJQRORAPHP-UHFFFAOYSA-N 1 2 478.649 6.878 1 0 JKAFLO Clc1ccc(CO[C@@H]2c3c(cc(Cl)cc3Cl)S[C@H]2Cn2cc[nH+]c2)c(Cl)c1 ZINC000013775803 562990737 /nfs/dbraw/zinc/99/07/37/562990737.db2.gz AGWSGJRKEVNFSN-HKUYNNGSSA-N 1 2 460.213 6.929 1 0 JKAFLO Oc1ccc2c(c1)sc1c2[C@@H](c2ccc(OCC[NH+]3CCOCC3)cc2)Oc2cc(O)ccc2-1 ZINC000013779333 562991390 /nfs/dbraw/zinc/99/13/90/562991390.db2.gz XKHFEVROOFQRAG-AREMUKBSSA-N 1 2 475.566 5.172 1 0 JKAFLO Oc1ccc2c(c1)sc1c2[C@H](c2ccc(OCC[NH+]3CCOCC3)cc2)Oc2cc(O)ccc2-1 ZINC000013779332 562991425 /nfs/dbraw/zinc/99/14/25/562991425.db2.gz XKHFEVROOFQRAG-SANMLTNESA-N 1 2 475.566 5.172 1 0 JKAFLO FC(F)(F)c1cc(COCC2(c3ccccc3)CC[NH+](Cc3ncon3)CC2)cc(C(F)(F)F)c1 ZINC000013781989 562992342 /nfs/dbraw/zinc/99/23/42/562992342.db2.gz KXGBJHXQHUOLON-UHFFFAOYSA-N 1 2 499.455 5.858 1 0 JKAFLO Cc1nnc2n1-c1sc(CCc3ccc(-n4cc[nH+]c4)cc3)cc1C(c1ccccc1Cl)=NC2 ZINC000013821442 562997650 /nfs/dbraw/zinc/99/76/50/562997650.db2.gz QBVRKFXSSAAEEE-UHFFFAOYSA-N 1 2 485.016 5.613 1 0 JKAFLO CCCCCNC(=O)Nc1c(CCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1N(C)C ZINC000013827562 562998616 /nfs/dbraw/zinc/99/86/16/562998616.db2.gz FLASAYJQWIWHOK-UHFFFAOYSA-N 1 2 461.654 6.259 1 0 JKAFLO Nc1nc2[nH]c(Cc3ccc(-c4ccccc4)cc3)cc2c(Nc2cccc(Br)c2)[nH+]1 ZINC000013859514 563001747 /nfs/dbraw/zinc/00/17/47/563001747.db2.gz OBTGJXIDKZVSAG-UHFFFAOYSA-N 1 2 470.374 6.304 1 0 JKAFLO CCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(C(C)(C)C)[nH+]c2-c2ccc(OC)cc2)cc1 ZINC000014978202 563010818 /nfs/dbraw/zinc/01/08/18/563010818.db2.gz IOVZBAZXWPWNPL-UHFFFAOYSA-N 1 2 483.678 5.637 1 0 JKAFLO Fc1ccc(CCCN2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925636 563017607 /nfs/dbraw/zinc/01/76/07/563017607.db2.gz ZYWYGPJJVKXGOA-NDEPHWFRSA-N 1 2 450.573 5.321 1 0 JKAFLO O=C(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927413 563017889 /nfs/dbraw/zinc/01/78/89/563017889.db2.gz RCAIXIHFVJSOQR-UHFFFAOYSA-N 1 2 470.585 5.023 1 0 JKAFLO O=C(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1 ZINC000022927413 563017890 /nfs/dbraw/zinc/01/78/90/563017890.db2.gz RCAIXIHFVJSOQR-UHFFFAOYSA-N 1 2 470.585 5.023 1 0 JKAFLO O=C(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927600 563017904 /nfs/dbraw/zinc/01/79/04/563017904.db2.gz YCMFUDYAPRZFNK-UHFFFAOYSA-N 1 2 482.546 5.101 1 0 JKAFLO O=C(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927600 563017905 /nfs/dbraw/zinc/01/79/05/563017905.db2.gz YCMFUDYAPRZFNK-UHFFFAOYSA-N 1 2 482.546 5.101 1 0 JKAFLO COc1cccc(/C=C/C[NH+]2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022939438 563019508 /nfs/dbraw/zinc/01/95/08/563019508.db2.gz KFSJDULVAZTEOX-HWKANZROSA-N 1 2 478.583 5.410 1 0 JKAFLO C[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022941399 563019806 /nfs/dbraw/zinc/01/98/06/563019806.db2.gz SUUFLJYOAPRJGV-PIKZIKFNSA-N 1 2 460.021 5.025 1 0 JKAFLO C[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022941405 563019818 /nfs/dbraw/zinc/01/98/18/563019818.db2.gz SUUFLJYOAPRJGV-LYZGTLIUSA-N 1 2 460.021 5.025 1 0 JKAFLO S=C(Nc1ccc(Cl)cc1Cl)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025980002 563020866 /nfs/dbraw/zinc/02/08/66/563020866.db2.gz BHEMVRCSAWIFRK-KRWDZBQOSA-N 1 2 460.217 6.225 1 0 JKAFLO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCCCn1cc[nH+]c1 ZINC000026568679 563029869 /nfs/dbraw/zinc/02/98/69/563029869.db2.gz QSFOYCZPHALXMC-DQEYMECFSA-N 1 2 490.648 5.602 1 0 JKAFLO COc1cccc(COCCN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000026649568 563031977 /nfs/dbraw/zinc/03/19/77/563031977.db2.gz BSLOXPPCRUASCP-MHZLTWQESA-N 1 2 451.010 5.272 1 0 JKAFLO CC(C)c1ccc(COCCN2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026654565 563032282 /nfs/dbraw/zinc/03/22/82/563032282.db2.gz XLXTZKYKNYUDRP-LJAQVGFWSA-N 1 2 463.065 6.387 1 0 JKAFLO O=C(c1cn(Cc2c[nH]c[nH+]2)cc1-c1cccc2ccccc21)c1ccccc1Br ZINC000026747443 563035064 /nfs/dbraw/zinc/03/50/64/563035064.db2.gz MVAGGJAVZTXHOY-UHFFFAOYSA-N 1 2 456.343 6.073 1 0 JKAFLO Cc1cc2[nH+]cn(C/C=C3\c4ccccc4COc4ccc(C(=O)N5CCOCC5)cc43)c2cc1C ZINC000027086479 563039225 /nfs/dbraw/zinc/03/92/25/563039225.db2.gz OCUVWCKFIGXJDA-YCPBAFNGSA-N 1 2 479.580 5.150 1 0 JKAFLO Oc1ccc2c(c1)OC=C(C(=S)N1CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 ZINC000027307697 563042470 /nfs/dbraw/zinc/04/24/70/563042470.db2.gz BGUJPCWAMKEGJF-UHFFFAOYSA-N 1 2 480.536 5.018 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027525081 563045435 /nfs/dbraw/zinc/04/54/35/563045435.db2.gz VZSAZFSABYJPAF-ADBSWRQPSA-N 1 2 479.576 6.751 1 0 JKAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@H](/C=C/c2ccccc2)C1C(=O)OCC ZINC000027525079 563045509 /nfs/dbraw/zinc/04/55/09/563045509.db2.gz VZSAZFSABYJPAF-ZQCBMKCCSA-N 1 2 479.576 6.751 1 0 JKAFLO CCCCCCc1cc(OC(=O)CCC[NH+]2CCOCC2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21 ZINC000027656797 563049259 /nfs/dbraw/zinc/04/92/59/563049259.db2.gz OZCPBEVAXSZGFA-LOSJGSFVSA-N 1 2 483.693 6.438 1 0 JKAFLO O=C(CCC[N@@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1 ZINC000027718571 563050125 /nfs/dbraw/zinc/05/01/25/563050125.db2.gz IKYKOBLBXKWLGT-UHFFFAOYSA-N 1 2 464.943 6.583 1 0 JKAFLO O=C(CCC[N@H+]1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1 ZINC000027718571 563050127 /nfs/dbraw/zinc/05/01/27/563050127.db2.gz IKYKOBLBXKWLGT-UHFFFAOYSA-N 1 2 464.943 6.583 1 0 JKAFLO O=C([O-])[C@H](CCCCNc1cc[nH+]c2cc(Cl)ccc12)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000027736617 563050860 /nfs/dbraw/zinc/05/08/60/563050860.db2.gz SFTPLGWSWFPMIU-NRFANRHFSA-N 1 2 469.372 6.237 1 0 JKAFLO CC(C)(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1 ZINC000027993621 563054116 /nfs/dbraw/zinc/05/41/16/563054116.db2.gz ZNGBFAOFMLQVNQ-AREMUKBSSA-N 1 2 460.021 5.045 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)c3)c2cc1OC ZINC000027996970 563054217 /nfs/dbraw/zinc/05/42/17/563054217.db2.gz GITYRAHBAJTUGI-UHFFFAOYSA-N 1 2 496.529 8.104 1 0 JKAFLO COc1ccc([C@@H]([C@@H](Cc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n2cc[nH+]c2)cc1 ZINC000028238975 563058591 /nfs/dbraw/zinc/05/85/91/563058591.db2.gz DHVQIAVNTYIIMM-ZCYQVOJMSA-N 1 2 471.815 7.468 1 0 JKAFLO COc1ccc([C@@H](Cc2ccc(Cl)cc2Cl)[C@@H](c2ccc(OC)cc2)n2cc[nH+]c2)cc1 ZINC000028241914 563058755 /nfs/dbraw/zinc/05/87/55/563058755.db2.gz YBNHRMLIPQTUEJ-AOYPEHQESA-N 1 2 467.396 6.823 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCN(C(C)=O)CC3)c2)cc1C(F)(F)F ZINC000028336724 563060006 /nfs/dbraw/zinc/06/00/06/563060006.db2.gz ABFZFLPVUIIHIL-UHFFFAOYSA-N 1 2 487.547 5.596 1 0 JKAFLO COc1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCC[C@@H]3CO)c2)cc1C(F)(F)F ZINC000028351880 563061171 /nfs/dbraw/zinc/06/11/71/563061171.db2.gz WUFSAKWUUGHJKE-GOSISDBHSA-N 1 2 460.521 5.888 1 0 JKAFLO CC(C)c1ccccc1Sc1ccc(-c2cc[nH+]c(N3CCCCCC3)c2)cc1C(F)(F)F ZINC000028352394 563061181 /nfs/dbraw/zinc/06/11/81/563061181.db2.gz FLFAPHMTRQUVPN-UHFFFAOYSA-N 1 2 470.604 8.422 1 0 JKAFLO OC[C@H]1CCCN1c1cc(-c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)cc[nH+]1 ZINC000028357033 563061554 /nfs/dbraw/zinc/06/15/54/563061554.db2.gz BYQWOSKTUPJKFV-GOSISDBHSA-N 1 2 488.531 5.651 1 0 JKAFLO Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3[nH]cc(-c4ccc(F)cc4)[nH+]3)(CC1)CC2 ZINC000028529788 563068564 /nfs/dbraw/zinc/06/85/64/563068564.db2.gz ZWCYKQLOZLDUAA-UHFFFAOYSA-N 1 2 495.524 6.574 1 0 JKAFLO CC[C@@H](C)c1[nH+]cc([C@H](O)c2ccccc2)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569462 563070501 /nfs/dbraw/zinc/07/05/01/563070501.db2.gz BIUOUNYSALWNIX-AUUYWEPGSA-N 1 2 472.429 5.780 1 0 JKAFLO Fc1ccc(C(OCC[N@H+]2C[C@H]3C[C@@H](C2)N3Cc2cc3ccccc3s2)c2ccc(F)cc2)cc1 ZINC000028713785 563077433 /nfs/dbraw/zinc/07/74/33/563077433.db2.gz NJGLOJADELDDTN-WMPKNSHKSA-N 1 2 490.619 6.244 1 0 JKAFLO Fc1ccc(C(OCC[N@@H+]2C[C@H]3C[C@@H](C2)N3Cc2cc3ccccc3s2)c2ccc(F)cc2)cc1 ZINC000028713785 563077434 /nfs/dbraw/zinc/07/74/34/563077434.db2.gz NJGLOJADELDDTN-WMPKNSHKSA-N 1 2 490.619 6.244 1 0 JKAFLO Clc1ccc([C@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028766695 563078791 /nfs/dbraw/zinc/07/87/91/563078791.db2.gz TVWSBRQBUUFOSI-MOPGFXCFSA-N 1 2 454.151 5.594 1 0 JKAFLO O=C(c1ccc(Nc2cc[nH+]c3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000028766884 563078810 /nfs/dbraw/zinc/07/88/10/563078810.db2.gz RISCKFHMJSQSII-UHFFFAOYSA-N 1 2 494.492 6.099 1 0 JKAFLO Cc1cccc(C2=CCN(C(=O)c3ccc(Nc4cc[nH+]c5cc(C(F)(F)F)ccc45)cc3)CC2)c1 ZINC000028768184 563078830 /nfs/dbraw/zinc/07/88/30/563078830.db2.gz XLOWZXIPCHIHHC-UHFFFAOYSA-N 1 2 487.525 7.235 1 0 JKAFLO Brc1ccc([C@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)cc1 ZINC000028768271 563078957 /nfs/dbraw/zinc/07/89/57/563078957.db2.gz OEWVPNAJACDDFG-MOPGFXCFSA-N 1 2 464.157 5.049 1 0 JKAFLO Clc1ccc([C@]2(Cn3cc[nH+]c3)OC[C@H](Cc3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768844 563078961 /nfs/dbraw/zinc/07/89/61/563078961.db2.gz OOPGWPQJNUREMP-FXAWDEMLSA-N 1 2 468.178 5.464 1 0 JKAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OC[C@H](Cc3ccc(Br)cc3)O2)c(Cl)c1 ZINC000028768843 563079021 /nfs/dbraw/zinc/07/90/21/563079021.db2.gz OOPGWPQJNUREMP-PXNSSMCTSA-N 1 2 468.178 5.464 1 0 JKAFLO Brc1ccc([C@@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(Br)cc3)O2)cc1 ZINC000028768269 563079036 /nfs/dbraw/zinc/07/90/36/563079036.db2.gz OEWVPNAJACDDFG-OALUTQOASA-N 1 2 464.157 5.049 1 0 JKAFLO COc1ccc(CNC(=O)c2ccc([C@@H]3c4[nH]c[nH+]c4CCN3c3ccc4ccccc4c3)cc2)cc1 ZINC000028820397 563080684 /nfs/dbraw/zinc/08/06/84/563080684.db2.gz IISUPJSGLQBJEJ-SSEXGKCCSA-N 1 2 488.591 5.654 1 0 JKAFLO Cc1[nH+]c(-c2ccccc2)c(-c2ccccc2)n1CCCCC[C@@H](C)NC(=O)Oc1ccccc1F ZINC000028821685 563080747 /nfs/dbraw/zinc/08/07/47/563080747.db2.gz LXGNTFODLNMYKQ-JOCHJYFZSA-N 1 2 485.603 7.402 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[NH2+]1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952700 563087630 /nfs/dbraw/zinc/08/76/30/563087630.db2.gz QRXLMNSDDWLJFR-QFIPXVFZSA-N 1 2 467.569 5.550 1 0 JKAFLO COc1cc2c(cc1OCC[C@@H]1CCC[NH2+]1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952700 563087631 /nfs/dbraw/zinc/08/76/31/563087631.db2.gz QRXLMNSDDWLJFR-QFIPXVFZSA-N 1 2 467.569 5.550 1 0 JKAFLO Cc1[nH]nc2c1c(=O)n(CC(F)(F)C[NH3+])c1cc(C3CCCCC3)c(C3CCCCC3)cc21 ZINC000028957077 563088335 /nfs/dbraw/zinc/08/83/35/563088335.db2.gz CMSSNFCWOGLFSS-UHFFFAOYSA-N 1 2 456.581 5.876 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@@H+]1CCc2c(cccc2C(F)(F)F)C1 ZINC000029054551 563093466 /nfs/dbraw/zinc/09/34/66/563093466.db2.gz UDTAEZDALNOXEQ-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2[N@H+]1CCc2c(cccc2C(F)(F)F)C1 ZINC000029054551 563093467 /nfs/dbraw/zinc/09/34/67/563093467.db2.gz UDTAEZDALNOXEQ-AREMUKBSSA-N 1 2 494.601 7.337 1 0 JKAFLO Cn1c(-c2ccccc2C(F)(F)F)c[nH+]c1C12CCC(c3nc(-c4ccc(F)cc4)c[nH]3)(CC1)CC2 ZINC000029126468 563095163 /nfs/dbraw/zinc/09/51/63/563095163.db2.gz KYQUYWLJCGKCCY-UHFFFAOYSA-N 1 2 494.536 7.179 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)N[C@H](C)c3ccccc3)c2cc1OC ZINC000029134229 563097740 /nfs/dbraw/zinc/09/77/40/563097740.db2.gz DJNWXYTWORPJNI-GOSISDBHSA-N 1 2 485.540 5.714 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccc(C)cc3)c2cc1OC ZINC000029134267 563097743 /nfs/dbraw/zinc/09/77/43/563097743.db2.gz RKFUKWHBZZWJNX-UHFFFAOYSA-N 1 2 485.540 5.461 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3)c2cc1OC ZINC000029134362 563097821 /nfs/dbraw/zinc/09/78/21/563097821.db2.gz CXDZGSNFZYGQSZ-UHFFFAOYSA-N 1 2 475.476 5.614 1 0 JKAFLO O=C(Nc1c2c([nH+]c3ccccc31)N(Cc1cccc(Cl)c1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000029212290 563098562 /nfs/dbraw/zinc/09/85/62/563098562.db2.gz DCBNFBUBDQYVAI-UHFFFAOYSA-N 1 2 472.032 6.606 1 0 JKAFLO O=C(Nc1c2c([nH+]c3ccccc31)N(Cc1ccccc1)CC2)c1c(F)cccc1C(F)(F)F ZINC000029217430 563098764 /nfs/dbraw/zinc/09/87/64/563098764.db2.gz DGVDASKKALPIML-UHFFFAOYSA-N 1 2 465.450 5.630 1 0 JKAFLO Cc1[nH+]c2ccccc2n1CCCSCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000029470187 563104544 /nfs/dbraw/zinc/10/45/44/563104544.db2.gz HKPHEPOXEBGDFO-UHFFFAOYSA-N 1 2 498.721 7.708 1 0 JKAFLO CC(C)c1[nH+]c2ccccc2n1CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000029480889 563105263 /nfs/dbraw/zinc/10/52/63/563105263.db2.gz BIJNOKASUUNVSL-UHFFFAOYSA-N 1 2 480.681 8.179 1 0 JKAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)oc(=O)c1c2C[N@H+](Cc2ccccc2)CC1 ZINC000034419475 563113543 /nfs/dbraw/zinc/11/35/43/563113543.db2.gz XSRRMLZFGDSSAD-HXUWFJFHSA-N 1 2 471.572 6.322 1 0 JKAFLO C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)oc(=O)c1c2C[N@@H+](Cc2ccccc2)CC1 ZINC000034419475 563113544 /nfs/dbraw/zinc/11/35/44/563113544.db2.gz XSRRMLZFGDSSAD-HXUWFJFHSA-N 1 2 471.572 6.322 1 0 JKAFLO Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1 ZINC000034662244 563114519 /nfs/dbraw/zinc/11/45/19/563114519.db2.gz CMRVVFISLQYZNR-UHFFFAOYSA-N 1 2 452.949 6.035 1 0 JKAFLO Cc1c[nH]c(-c2cc(Oc3ccc4c(c3)[nH+]c(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)n1 ZINC000034984169 563117782 /nfs/dbraw/zinc/11/77/82/563117782.db2.gz RECKFDASWBRPIB-UHFFFAOYSA-N 1 2 482.441 6.361 1 0 JKAFLO CCCCc1[nH]c(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c[nH+]1 ZINC000035064329 563118573 /nfs/dbraw/zinc/11/85/73/563118573.db2.gz GEHKGKWUUHCQHS-LJAQVGFWSA-N 1 2 451.570 5.826 1 0 JKAFLO CCCCc1[nH]cc(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)[nH+]1 ZINC000035064329 563118574 /nfs/dbraw/zinc/11/85/74/563118574.db2.gz GEHKGKWUUHCQHS-LJAQVGFWSA-N 1 2 451.570 5.826 1 0 JKAFLO O=C(CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)N(c1ccccc1)c1ccccc1 ZINC000035903808 563121226 /nfs/dbraw/zinc/12/12/26/563121226.db2.gz CEXBUHRJNQKOBZ-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO O=C(CN1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1)N(c1ccccc1)c1ccccc1 ZINC000035922748 563121274 /nfs/dbraw/zinc/12/12/74/563121274.db2.gz NTCNYPJNYIBPSC-HKBQPEDESA-N 1 2 496.054 6.412 1 0 JKAFLO O=C(CN(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000035974873 563121644 /nfs/dbraw/zinc/12/16/44/563121644.db2.gz RLEMIIBGFDBVBD-WJOKGBTCSA-N 1 2 496.054 6.412 1 0 JKAFLO CC(C)CCn1c(Cn2c3ccccc3n(C(=O)Nc3ccccc3)c2=O)[nH+]c2ccccc21 ZINC000038142837 563131452 /nfs/dbraw/zinc/13/14/52/563131452.db2.gz DFPILDUYKCQGBN-UHFFFAOYSA-N 1 2 453.546 5.327 1 0 JKAFLO O=c1c2sc(-c3ccccc3Cl)cc2ncn1-c1ccc2nc(C[NH+]3CCOCC3)ccc2c1 ZINC000038149748 563132182 /nfs/dbraw/zinc/13/21/82/563132182.db2.gz YTJWEQISZQKQQU-UHFFFAOYSA-N 1 2 489.000 5.148 1 0 JKAFLO O=c1c2sc(-c3cccc(Cl)c3)cc2ncn1-c1ccc2nc(C[NH+]3CCOCC3)ccc2c1 ZINC000038149749 563132232 /nfs/dbraw/zinc/13/22/32/563132232.db2.gz ZKTZNQNPWORXFR-UHFFFAOYSA-N 1 2 489.000 5.148 1 0 JKAFLO O=C(NC(c1ccccc1)c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000038211814 563133262 /nfs/dbraw/zinc/13/32/62/563133262.db2.gz MTACWCHMAADIEZ-SSEXGKCCSA-N 1 2 496.054 6.546 1 0 JKAFLO CCCCOc1cc(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)c(OCCCC)cc1Cl ZINC000039214872 563136499 /nfs/dbraw/zinc/13/64/99/563136499.db2.gz YWGOUKADVAVPHT-UHFFFAOYSA-N 1 2 452.986 7.174 1 0 JKAFLO Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)[nH+]cn3-c2ccc3ccccc3c2)c(C)c1C ZINC000040380552 563137665 /nfs/dbraw/zinc/13/76/65/563137665.db2.gz AHZDAAXCDKJLQU-UHFFFAOYSA-N 1 2 469.610 6.522 1 0 JKAFLO Clc1ccc(Cc2c[nH+]c(-c3cccc4ccccc43)n2C2CCC3(CC2)OCCO3)cc1 ZINC000040391917 563137912 /nfs/dbraw/zinc/13/79/12/563137912.db2.gz CBMWBVOLPFQNKP-UHFFFAOYSA-N 1 2 458.989 6.806 1 0 JKAFLO COc1cccc(Nc2nn(C)c3cc(Oc4cc[nH+]c5cc(OC)c(OC)cc54)ccc23)c1 ZINC000040393559 563138521 /nfs/dbraw/zinc/13/85/21/563138521.db2.gz AUGQHXWHUSGUPE-UHFFFAOYSA-N 1 2 456.502 5.683 1 0 JKAFLO CCOC(=O)[C@H]1CCC[N@@H+]1[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040395534 563139304 /nfs/dbraw/zinc/13/93/04/563139304.db2.gz YEXJMBHRQOLRPV-YADHBBJMSA-N 1 2 469.379 5.123 1 0 JKAFLO CCOC(=O)[C@H]1CCC[N@H+]1[C@@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC ZINC000040395534 563139305 /nfs/dbraw/zinc/13/93/05/563139305.db2.gz YEXJMBHRQOLRPV-YADHBBJMSA-N 1 2 469.379 5.123 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc4nc(NCc5ccc(F)cc5)sc4c3)c2cc1OC ZINC000040401988 563139565 /nfs/dbraw/zinc/13/95/65/563139565.db2.gz KPXHZEWEYQTNHJ-UHFFFAOYSA-N 1 2 461.518 6.405 1 0 JKAFLO CCCCCCc1[nH+]c2cc3c(cc2n1CCCOCC)ncnc3Nc1ccc(OC)cc1 ZINC000040402613 563139640 /nfs/dbraw/zinc/13/96/40/563139640.db2.gz CJEGRDJOHZPXTL-UHFFFAOYSA-N 1 2 461.610 6.281 1 0 JKAFLO C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)[O-])ccc2c1)n1cc[nH+]c1)[N@H+](C)C1CCCCC1 ZINC000040564214 563145285 /nfs/dbraw/zinc/14/52/85/563145285.db2.gz ITQXAONDFWOMPJ-IBVKSMDESA-N 1 2 463.622 5.768 1 0 JKAFLO C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)[O-])ccc2c1)n1cc[nH+]c1)[N@@H+](C)C1CCCCC1 ZINC000040564214 563145286 /nfs/dbraw/zinc/14/52/86/563145286.db2.gz ITQXAONDFWOMPJ-IBVKSMDESA-N 1 2 463.622 5.768 1 0 JKAFLO Cc1[nH+]c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1C1CCCCC1 ZINC000040568467 563146264 /nfs/dbraw/zinc/14/62/64/563146264.db2.gz QCAMZYGRBLGCMY-UHFFFAOYSA-N 1 2 475.017 6.931 1 0 JKAFLO Fc1ccc(N2N=C(c3ccc(Cl)cc3)[C@H](n3cc[nH+]c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000040894814 563153693 /nfs/dbraw/zinc/15/36/93/563153693.db2.gz BMHSAJJFJIJHML-RPWUZVMVSA-N 1 2 451.332 6.536 1 0 JKAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2c(c1)C(CC[NH+](C)C)=CC2(C)C ZINC000040918299 563156184 /nfs/dbraw/zinc/15/61/84/563156184.db2.gz SUUKFXYZRUESTA-UHFFFAOYSA-N 1 2 475.079 6.290 1 0 JKAFLO Cc1cc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040936174 563157903 /nfs/dbraw/zinc/15/79/03/563157903.db2.gz HNADQMJAIIRCEW-UHFFFAOYSA-N 1 2 497.039 5.013 1 0 JKAFLO CC(C)c1ccc(-c2cc(-c3ccc(Nc4cc[nH+]c5cc(Cl)ccc45)cc3)nc(N)n2)cc1 ZINC000040937403 563158179 /nfs/dbraw/zinc/15/81/79/563158179.db2.gz IPLHSDBXONHZOQ-UHFFFAOYSA-N 1 2 465.988 7.461 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(C)cc3C(=O)c3ccc(C(C)(C)C)cc3)c2cc1OC ZINC000040937063 563158237 /nfs/dbraw/zinc/15/82/37/563158237.db2.gz FXHOCNUSVJQVHA-UHFFFAOYSA-N 1 2 455.554 6.881 1 0 JKAFLO COC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccccc2C(C)(C)C)cc1-c1ccccc1 ZINC000040953716 563160384 /nfs/dbraw/zinc/16/03/84/563160384.db2.gz KBMIRCWKAKEMGA-UHFFFAOYSA-N 1 2 453.586 6.295 1 0 JKAFLO CCc1cc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)n(C)n1 ZINC000040954944 563160646 /nfs/dbraw/zinc/16/06/46/563160646.db2.gz QIQFPEHDBGCHHZ-UHFFFAOYSA-N 1 2 456.638 5.146 1 0 JKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@H](Cc3ccccc3)c3ccccc3)c2)[nH]1 ZINC000040955132 563160739 /nfs/dbraw/zinc/16/07/39/563160739.db2.gz FFXPRRUGNJIYEZ-RUZDIDTESA-N 1 2 480.612 7.396 1 0 JKAFLO CCn1nc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)cc1C ZINC000040972472 563161269 /nfs/dbraw/zinc/16/12/69/563161269.db2.gz QGXZIDOHOHDIIV-UHFFFAOYSA-N 1 2 456.638 5.374 1 0 JKAFLO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)[NH2+]C23CCCCC3)c1 ZINC000043015632 563164552 /nfs/dbraw/zinc/16/45/52/563164552.db2.gz ZBIPNXHCIBNIDS-WXVAWEFUSA-N 1 2 486.660 5.528 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(N3CCCCC3)nc[nH+]2)c2cccc(Br)c2)cc1 ZINC000043017345 563164658 /nfs/dbraw/zinc/16/46/58/563164658.db2.gz LDDSIXGTEGQGRL-HXUWFJFHSA-N 1 2 485.857 6.321 1 0 JKAFLO Clc1ccc(C[C@H](CNc2cc(N3CCCCC3)[nH+]cn2)c2cccc(Br)c2)cc1 ZINC000043017345 563164660 /nfs/dbraw/zinc/16/46/60/563164660.db2.gz LDDSIXGTEGQGRL-HXUWFJFHSA-N 1 2 485.857 6.321 1 0 JKAFLO C[C@H](Nc1cc(N2CCCCC2)nc[nH+]1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043020910 563164932 /nfs/dbraw/zinc/16/49/32/563164932.db2.gz OLFDIWKKDJZSMO-FDDCHVKYSA-N 1 2 499.884 6.710 1 0 JKAFLO C[C@H](Nc1cc(N2CCCCC2)[nH+]cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000043020910 563164934 /nfs/dbraw/zinc/16/49/34/563164934.db2.gz OLFDIWKKDJZSMO-FDDCHVKYSA-N 1 2 499.884 6.710 1 0 JKAFLO CNC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(OC)cc1)n2Cc1ccccc1C(F)(F)F ZINC000043080780 563167114 /nfs/dbraw/zinc/16/71/14/563167114.db2.gz TXSSFFXDNUBDBE-UHFFFAOYSA-N 1 2 454.452 5.215 1 0 JKAFLO COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000043201901 563168561 /nfs/dbraw/zinc/16/85/61/563168561.db2.gz SUMCOGNZDPMGQX-UHFFFAOYSA-N 1 2 462.513 5.304 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)CC1 ZINC000045167789 563173298 /nfs/dbraw/zinc/17/32/98/563173298.db2.gz ISJGCVVCMXBBAC-UHFFFAOYSA-N 1 2 493.533 5.102 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)CC1 ZINC000045167768 563173307 /nfs/dbraw/zinc/17/33/07/563173307.db2.gz DMCIIXKHDATKIX-UHFFFAOYSA-N 1 2 493.533 5.102 1 0 JKAFLO CC(C)CCN(Cc1c[nH+]cn1Cc1ccccc1F)C(=O)c1cncc(-c2ccccc2)c1 ZINC000045187991 563174550 /nfs/dbraw/zinc/17/45/50/563174550.db2.gz GTXBYXIRFAVFAG-UHFFFAOYSA-N 1 2 456.565 5.821 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)c5ccccc5)c4)c3c[nH+]2)cc1OC ZINC000045192516 563176264 /nfs/dbraw/zinc/17/62/64/563176264.db2.gz OXOAGVWBYFGROZ-UHFFFAOYSA-N 1 2 465.513 5.638 1 0 JKAFLO c1nn(-c2ccccc2)nc1C[NH2+]Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045202081 563178588 /nfs/dbraw/zinc/17/85/88/563178588.db2.gz JKGGPIWLOGIQHL-UHFFFAOYSA-N 1 2 456.553 5.767 1 0 JKAFLO Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)[nH+]c(Nc3ccccc3)n2)cc1 ZINC000045202531 563178885 /nfs/dbraw/zinc/17/88/85/563178885.db2.gz QIPPJTCMNKWVDS-VWLOTQADSA-N 1 2 451.574 5.177 1 0 JKAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)CC1 ZINC000045202736 563178970 /nfs/dbraw/zinc/17/89/70/563178970.db2.gz RIZOZCBPVTYIHJ-UHFFFAOYSA-N 1 2 493.533 5.102 1 0 JKAFLO CCN(CC[NH+](C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045203068 563179127 /nfs/dbraw/zinc/17/91/27/563179127.db2.gz DPSBOPZJLYIEAO-UHFFFAOYSA-N 1 2 488.657 5.086 1 0 JKAFLO CC[N@H+](CCN(C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045203068 563179129 /nfs/dbraw/zinc/17/91/29/563179129.db2.gz DPSBOPZJLYIEAO-UHFFFAOYSA-N 1 2 488.657 5.086 1 0 JKAFLO CC[N@@H+](CCN(C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045203068 563179130 /nfs/dbraw/zinc/17/91/30/563179130.db2.gz DPSBOPZJLYIEAO-UHFFFAOYSA-N 1 2 488.657 5.086 1 0 JKAFLO Fc1ccc2[nH]c(-c3ccc(-c4ccc(C[NH2+]Cc5cnn(-c6ccccc6)n5)cc4)cc3)nc2c1 ZINC000045227142 563179893 /nfs/dbraw/zinc/17/98/93/563179893.db2.gz WBLVWNPOGHJEGU-UHFFFAOYSA-N 1 2 474.543 5.907 1 0 JKAFLO Cn1c[nH+]c(CCNC(=O)c2ccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)cc2)c1 ZINC000045230465 563181269 /nfs/dbraw/zinc/18/12/69/563181269.db2.gz SGXJYHXVZZJVFM-UHFFFAOYSA-N 1 2 489.501 5.622 1 0 JKAFLO CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(CCc2nn[nH]n2)cc1 ZINC000045245112 563181585 /nfs/dbraw/zinc/18/15/85/563181585.db2.gz XRJURZNPGYDGTB-UHFFFAOYSA-N 1 2 490.615 5.198 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2cncc(-c3c(F)cccc3F)c2c1 ZINC000045252909 563181977 /nfs/dbraw/zinc/18/19/77/563181977.db2.gz NORYEFIWLWVYDJ-HHHXNRCGSA-N 1 2 475.926 6.505 1 0 JKAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Nc2cccc3ccccc32)C1 ZINC000045261600 563183277 /nfs/dbraw/zinc/18/32/77/563183277.db2.gz PAKITLSAGWEJME-RBBKRZOGSA-N 1 2 491.599 5.713 1 0 JKAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Nc2cccc3ccccc32)C1 ZINC000045261320 563183279 /nfs/dbraw/zinc/18/32/79/563183279.db2.gz PAKITLSAGWEJME-UNMCSNQZSA-N 1 2 491.599 5.713 1 0 JKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3)c2cc1OC ZINC000045283817 563183452 /nfs/dbraw/zinc/18/34/52/563183452.db2.gz SDMAUROWEPHQER-UHFFFAOYSA-N 1 2 484.512 5.518 1 0 JKAFLO CC(C)(C)CCNc1c2cccc(C(F)(F)F)c2[nH+]cc1C1N=NC(=S)N1c1ccccc1 ZINC000045285425 563183802 /nfs/dbraw/zinc/18/38/02/563183802.db2.gz WVNGKEZRUIHXGY-UHFFFAOYSA-N 1 2 471.552 6.638 1 0 JKAFLO C[C@H](c1ccccc1)[N@@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@@H]2c1cccs1 ZINC000045286169 563183977 /nfs/dbraw/zinc/18/39/77/563183977.db2.gz NIHUXOYPODONJS-ZKBMDCSPSA-N 1 2 494.660 6.800 1 0 JKAFLO C[C@H](c1ccccc1)[N@H+]1CCC(=O)[C@]2(C1)ON(c1ccccc1)[C@@H](c1ccccc1)[C@@H]2c1cccs1 ZINC000045286169 563183978 /nfs/dbraw/zinc/18/39/78/563183978.db2.gz NIHUXOYPODONJS-ZKBMDCSPSA-N 1 2 494.660 6.800 1 0 JKAFLO Clc1ccc(-c2nc(N3CCN(c4cccc[nH+]4)CC3)nc3c2CCc2ccccc2-3)c(Cl)c1 ZINC000045290626 563184862 /nfs/dbraw/zinc/18/48/62/563184862.db2.gz ZBWXORGSJMNPJV-UHFFFAOYSA-N 1 2 488.422 5.938 1 0 JKAFLO Clc1ccc(OC2CCC(Cn3cc[nH+]c3)(c3ccc(Cl)cc3Cl)CC2)c(Cl)c1 ZINC000045303035 563186944 /nfs/dbraw/zinc/18/69/44/563186944.db2.gz HSYZJOKPBXLLCB-UHFFFAOYSA-N 1 2 470.227 7.456 1 0 JKAFLO CO[C@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2cncc(-c3cccc(Cl)c3)c2c1 ZINC000045315187 563187329 /nfs/dbraw/zinc/18/73/29/563187329.db2.gz NWYPASVRRCFSSJ-HHHXNRCGSA-N 1 2 474.391 6.880 1 0 JKAFLO CO[C@@](c1c[nH+]cn1C)(c1ccc(Cl)cc1)c1ccc2cncc(-c3cccc(Cl)c3)c2c1 ZINC000045315190 563187333 /nfs/dbraw/zinc/18/73/33/563187333.db2.gz NWYPASVRRCFSSJ-MHZLTWQESA-N 1 2 474.391 6.880 1 0 JKAFLO OCC[NH+]1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 ZINC000045317789 563187624 /nfs/dbraw/zinc/18/76/24/563187624.db2.gz VVJXZFIYYTXTKJ-UHFFFAOYSA-N 1 2 480.534 5.026 1 0 JKAFLO OCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)CC1 ZINC000045317789 563187625 /nfs/dbraw/zinc/18/76/25/563187625.db2.gz VVJXZFIYYTXTKJ-UHFFFAOYSA-N 1 2 480.534 5.026 1 0 JKAFLO FC(F)(F)c1cccc2c(NC3CCCCC3)c(C3N=NC(=S)N3c3ccccc3)c[nH+]c21 ZINC000045320279 563187986 /nfs/dbraw/zinc/18/79/86/563187986.db2.gz HKRWITUQRFQVSA-UHFFFAOYSA-N 1 2 469.536 6.535 1 0 JKAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5cccc(O)c5)c4)c3c[nH+]2)cc1OC ZINC000045322448 563188539 /nfs/dbraw/zinc/18/85/39/563188539.db2.gz DNHYGGSDCRRLLQ-UHFFFAOYSA-N 1 2 495.539 5.273 1 0 JKAFLO CC[C@H](C)NS(=O)(=O)c1ccc2[nH+]c(Nc3ccc(C)c(Cl)c3)n(C3CCCCC3)c2c1 ZINC000045334724 563189567 /nfs/dbraw/zinc/18/95/67/563189567.db2.gz QBOUPIAQQGNKQD-KRWDZBQOSA-N 1 2 475.058 6.324 1 0 JKAFLO Cc1[nH]nc2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12 ZINC000045355597 563192312 /nfs/dbraw/zinc/19/23/12/563192312.db2.gz LFIQHSLBOKNHLT-FQEVSTJZSA-N 1 2 486.522 5.533 1 0 JKAFLO Cc1cc2[nH+]c(N3CC[C@H](O)C3)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045355454 563192345 /nfs/dbraw/zinc/19/23/45/563192345.db2.gz VKQCEOHWVHWPBJ-FQEVSTJZSA-N 1 2 477.649 5.408 1 0 JKAFLO FC(F)(F)c1ccc(Cl)nc1N1CC[NH+](Cc2nc3ccccc3n2Cc2ccccc2)CC1 ZINC000045385627 563194436 /nfs/dbraw/zinc/19/44/36/563194436.db2.gz CMONBQNOTZZEIC-UHFFFAOYSA-N 1 2 485.941 5.474 1 0 JKAFLO COc1ccc(-c2ccc(Cl)cc2)c2cc(C(=O)Nc3ccc(Cn4cc[nH+]c4)cc3)oc21 ZINC000045387234 563194618 /nfs/dbraw/zinc/19/46/18/563194618.db2.gz BUUZPJIOMCDJBJ-UHFFFAOYSA-N 1 2 457.917 6.259 1 0 JKAFLO Cc1[nH]nc2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12 ZINC000045392174 563195171 /nfs/dbraw/zinc/19/51/71/563195171.db2.gz JGRVNYCDFQYPQZ-NRFANRHFSA-N 1 2 484.987 5.908 1 0 JKAFLO Fc1cc(CCNc2ncnc3ccsc32)ccc1Nc1[nH]c2cc(C(F)(F)F)ccc2[nH+]1 ZINC000048998378 563196642 /nfs/dbraw/zinc/19/66/42/563196642.db2.gz LMSNQXFIZAHXQB-UHFFFAOYSA-N 1 2 472.471 6.124 1 0 JKAFLO Fc1cc(CCNc2ncnc3ccsc32)ccc1Nc1[nH]c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000048998378 563196644 /nfs/dbraw/zinc/19/66/44/563196644.db2.gz LMSNQXFIZAHXQB-UHFFFAOYSA-N 1 2 472.471 6.124 1 0 JKAFLO CC(C)c1[nH+]c2c(c(C3CCCCC3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2 ZINC000049034805 563198588 /nfs/dbraw/zinc/19/85/88/563198588.db2.gz XGXMFUZTDKYBKZ-NVQXNPDNSA-N 1 2 489.597 8.480 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@@H+]4CCC[C@@H]4c4ccccc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049051152 563199984 /nfs/dbraw/zinc/19/99/84/563199984.db2.gz CEZDODXJQXTEFV-HXUWFJFHSA-N 1 2 486.969 7.060 1 0 JKAFLO Cc1cc(C)c(-n2c(Cl)cn3c(C[N@H+]4CCC[C@@H]4c4ccccc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049051152 563199986 /nfs/dbraw/zinc/19/99/86/563199986.db2.gz CEZDODXJQXTEFV-HXUWFJFHSA-N 1 2 486.969 7.060 1 0 JKAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc[nH+]1 ZINC000049070711 563201290 /nfs/dbraw/zinc/20/12/90/563201290.db2.gz UPSWBRINMRYLIB-AWEZNQCLSA-N 1 2 498.374 5.073 1 0 JKAFLO Cn1c2ccc(C(F)(F)F)cc2nc1-c1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000049070959 563201308 /nfs/dbraw/zinc/20/13/08/563201308.db2.gz CTMSSCNAWRKZJY-UHFFFAOYSA-N 1 2 493.533 5.020 1 0 JKAFLO CCc1nc(C)c(C[NH+]2CCN(c3cccc4sc(-c5ccc(C(C)(C)C)cc5)nc43)CC2)[nH]1 ZINC000049071734 563201414 /nfs/dbraw/zinc/20/14/14/563201414.db2.gz KJQUZVFSJREIDZ-UHFFFAOYSA-N 1 2 473.690 6.177 1 0 JKAFLO CCc1[nH]c(CN2CCN(c3cccc4sc(-c5ccc(C(C)(C)C)cc5)nc43)CC2)c(C)[nH+]1 ZINC000049071734 563201415 /nfs/dbraw/zinc/20/14/15/563201415.db2.gz KJQUZVFSJREIDZ-UHFFFAOYSA-N 1 2 473.690 6.177 1 0 JKAFLO C[C@@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3c2)cc[nH+]1)c1ccccc1 ZINC000049073086 563201508 /nfs/dbraw/zinc/20/15/08/563201508.db2.gz DQAVYEIGBFVCTI-JOCHJYFZSA-N 1 2 475.567 7.394 1 0 JKAFLO c1ccc(CC[C@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=[NH+]2)cc1 ZINC000049089655 563201981 /nfs/dbraw/zinc/20/19/81/563201981.db2.gz YCHVGWNVVIRKJG-QHCPKHFHSA-N 1 2 472.683 6.857 1 0 JKAFLO Cc1c(Nc2[nH+]ccn2-c2cccc(C(F)(F)F)c2)ncnc1Nc1ccc(OC(F)(F)F)cc1 ZINC000053276525 563205527 /nfs/dbraw/zinc/20/55/27/563205527.db2.gz YEAUUCKDFUTLNS-UHFFFAOYSA-N 1 2 494.399 6.375 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@H+](Cc1c[nH]nc1-c1ccc(Cl)cc1)C2 ZINC000055393321 563206023 /nfs/dbraw/zinc/20/60/23/563206023.db2.gz MPGKIIBUQODQCB-UHFFFAOYSA-N 1 2 489.000 6.107 1 0 JKAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@@H+](Cc1c[nH]nc1-c1ccc(Cl)cc1)C2 ZINC000055393321 563206024 /nfs/dbraw/zinc/20/60/24/563206024.db2.gz MPGKIIBUQODQCB-UHFFFAOYSA-N 1 2 489.000 6.107 1 0 JKAFLO O=C1N(c2ccc(F)c(Cl)c2)[C@H](c2ccccn2)C12CCN(c1[nH]c3ccc(Cl)cc3[nH+]1)CC2 ZINC000058603794 563208445 /nfs/dbraw/zinc/20/84/45/563208445.db2.gz GMHHJIDHWAEXMJ-JOCHJYFZSA-N 1 2 496.373 5.779 1 0 JKAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCn3cc[nH+]c3)n2)s1 ZINC000014952202 581092888 /nfs/dbraw/zinc/09/28/88/581092888.db2.gz SJHDMDLDMVESHW-UHFFFAOYSA-N 1 2 467.986 5.195 1 0 JKAFLO