smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(N2CCN(c3nc(C[NH+]4CCCCC4)nc4sc5c(c43)CCCC5)CC2)[nH+]c1 ZINC000003447644 132265594 /nfs/dbraw/zinc/26/55/94/132265594.db2.gz BYLVHVQVEOOUMM-UHFFFAOYSA-N 2 2 448.640 4.278 50 0 IIAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000012300323 527376692 /nfs/dbraw/zinc/37/66/92/527376692.db2.gz VLVTZNAPYXPVSM-KRWDZBQOSA-N 2 2 432.503 4.047 50 0 IIAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2CCC[N@@H+](Cc3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000012300323 527376698 /nfs/dbraw/zinc/37/66/98/527376698.db2.gz VLVTZNAPYXPVSM-KRWDZBQOSA-N 2 2 432.503 4.047 50 0 IIAALP COCC[N@@H+](Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011662017 556343533 /nfs/dbraw/zinc/34/35/33/556343533.db2.gz QZJDIFANILZEQY-HSZRJFAPSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[N@H+](Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011662017 556343536 /nfs/dbraw/zinc/34/35/36/556343536.db2.gz QZJDIFANILZEQY-HSZRJFAPSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[NH+](Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011662017 556343538 /nfs/dbraw/zinc/34/35/38/556343538.db2.gz QZJDIFANILZEQY-HSZRJFAPSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[NH+](Cc1c(C)nn(C(C)C)c1C)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011662017 556343540 /nfs/dbraw/zinc/34/35/40/556343540.db2.gz QZJDIFANILZEQY-HSZRJFAPSA-N 2 2 438.660 4.409 50 0 IIAALP CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+][C@@H](Cn1cc[nH+]c1)C(C)(C)C ZINC000011820048 556361996 /nfs/dbraw/zinc/36/19/96/556361996.db2.gz YDZMSTIJFIUXGJ-QFIPXVFZSA-N 2 2 444.583 4.008 50 0 IIAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1c(Cl)cccc1Cl ZINC000013566319 556519186 /nfs/dbraw/zinc/51/91/86/556519186.db2.gz VGUONZVFUMPZAB-UHFFFAOYSA-N 2 2 439.383 4.393 50 0 IIAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccco3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836380 556583078 /nfs/dbraw/zinc/58/30/78/556583078.db2.gz AQLHUEJPMYSPSX-UHFFFAOYSA-N 2 2 439.579 4.465 50 0 IIAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccco3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836380 556583080 /nfs/dbraw/zinc/58/30/80/556583080.db2.gz AQLHUEJPMYSPSX-UHFFFAOYSA-N 2 2 439.579 4.465 50 0 IIAALP Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)C2)cc1 ZINC000033070896 557323692 /nfs/dbraw/zinc/32/36/92/557323692.db2.gz KSOSGHVHPJEUBA-JOCHJYFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)C2)cc1 ZINC000033070896 557323693 /nfs/dbraw/zinc/32/36/93/557323693.db2.gz KSOSGHVHPJEUBA-JOCHJYFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)C2)cc1 ZINC000033070896 557323695 /nfs/dbraw/zinc/32/36/95/557323695.db2.gz KSOSGHVHPJEUBA-JOCHJYFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)C2)cc1 ZINC000033070896 557323696 /nfs/dbraw/zinc/32/36/96/557323696.db2.gz KSOSGHVHPJEUBA-JOCHJYFZSA-N 2 2 445.611 4.034 50 0 IIAALP CC(C)c1ccc(C[N@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccccc2)cc1 ZINC000036073703 568946333 /nfs/dbraw/zinc/94/63/33/568946333.db2.gz JMDLAIYBBTWGSP-UHFFFAOYSA-N 2 2 434.584 4.292 50 0 IIAALP CC(C)c1ccc(C[N@@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)Cc2ccccc2)cc1 ZINC000036073703 568946336 /nfs/dbraw/zinc/94/63/36/568946336.db2.gz JMDLAIYBBTWGSP-UHFFFAOYSA-N 2 2 434.584 4.292 50 0 IIAALP COCCn1c(C(=O)Nc2ccc3c(c2)[nH+]c(C)n3CCC[NH+](C)C)cc2ccccc21 ZINC000095476413 569373025 /nfs/dbraw/zinc/37/30/25/569373025.db2.gz GQIKNSARAVNUAI-UHFFFAOYSA-N 2 2 433.556 4.150 50 0 IIAALP CC[NH+](CC)CCC[NH2+][C@H](C)C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21 ZINC000096562098 569401051 /nfs/dbraw/zinc/40/10/51/569401051.db2.gz CEWPUJLDWOJZPB-MRXNPFEDSA-N 2 2 428.964 4.280 50 0 IIAALP O[C@@]1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999874 569457694 /nfs/dbraw/zinc/45/76/94/569457694.db2.gz LBWDAHMLEQZIJM-IAPPQJPRSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP O[C@@]1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999874 569457695 /nfs/dbraw/zinc/45/76/95/569457695.db2.gz LBWDAHMLEQZIJM-IAPPQJPRSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP C[NH+]1CCC([NH+]2CCC(Oc3cccc(C(=O)NC4CCCCCCC4)c3)CC2)CC1 ZINC000012386469 523768182 /nfs/dbraw/zinc/76/81/82/523768182.db2.gz PSDSFSRKEVZIOV-UHFFFAOYSA-N 2 2 427.633 4.467 50 0 IIAALP O=C(NCCCn1cc[nH+]c1)c1cc(Cl)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012317003 526291697 /nfs/dbraw/zinc/29/16/97/526291697.db2.gz HGXKAWDXSUKKBW-UHFFFAOYSA-N 2 2 430.980 4.142 50 0 IIAALP Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246620 527467972 /nfs/dbraw/zinc/46/79/72/527467972.db2.gz YODDBIWSIATSSP-NOZRDPDXSA-N 2 2 444.579 4.500 50 0 IIAALP Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246620 527467976 /nfs/dbraw/zinc/46/79/76/527467976.db2.gz YODDBIWSIATSSP-NOZRDPDXSA-N 2 2 444.579 4.500 50 0 IIAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000008670952 556198210 /nfs/dbraw/zinc/19/82/10/556198210.db2.gz UWYSBMBUXTYGDX-NRFANRHFSA-N 2 2 433.383 4.449 50 0 IIAALP CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011665821 556346175 /nfs/dbraw/zinc/34/61/75/556346175.db2.gz RNVSNIUHMQLFNB-MHZLTWQESA-N 2 2 435.612 4.324 50 0 IIAALP CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011665821 556346178 /nfs/dbraw/zinc/34/61/78/556346178.db2.gz RNVSNIUHMQLFNB-MHZLTWQESA-N 2 2 435.612 4.324 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2c(F)cccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014962544 556464607 /nfs/dbraw/zinc/46/46/07/556464607.db2.gz KWJKRVMUMICEAC-LJQANCHMSA-N 2 2 444.982 4.215 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2c(F)cccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014962544 556464612 /nfs/dbraw/zinc/46/46/12/556464612.db2.gz KWJKRVMUMICEAC-LJQANCHMSA-N 2 2 444.982 4.215 50 0 IIAALP C[N@H+](CC(=O)Nc1ccccc1Cc1ccccc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000072308295 556565951 /nfs/dbraw/zinc/56/59/51/556565951.db2.gz NUTMLRCXOPUTHH-UHFFFAOYSA-N 2 2 442.607 4.250 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccccc1Cc1ccccc1)C1CC[NH+](CCc2ccccn2)CC1 ZINC000072308295 556565953 /nfs/dbraw/zinc/56/59/53/556565953.db2.gz NUTMLRCXOPUTHH-UHFFFAOYSA-N 2 2 442.607 4.250 50 0 IIAALP CC(C)(C)C1CCC2(CC1)NC(=O)N(C[NH+]1CCC(C[NH+]3CCCCCC3)CC1)C2=O ZINC000032926898 556655715 /nfs/dbraw/zinc/65/57/15/556655715.db2.gz JWZVURLREYAJEC-UHFFFAOYSA-N 2 2 432.653 4.059 50 0 IIAALP Brc1ccc(CN2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000019788487 556914246 /nfs/dbraw/zinc/91/42/46/556914246.db2.gz QAMMYNZISXKLTP-UHFFFAOYSA-N 2 2 428.418 4.231 50 0 IIAALP Cc1c(C[NH2+][C@H]2CCC[N@@H+](Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234707 557002391 /nfs/dbraw/zinc/00/23/91/557002391.db2.gz GWRHBECGUVLAJA-VWLOTQADSA-N 2 2 446.639 4.437 50 0 IIAALP Cc1c(C[NH2+][C@H]2CCC[N@H+](Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234707 557002392 /nfs/dbraw/zinc/00/23/92/557002392.db2.gz GWRHBECGUVLAJA-VWLOTQADSA-N 2 2 446.639 4.437 50 0 IIAALP Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023882915 557123478 /nfs/dbraw/zinc/12/34/78/557123478.db2.gz BSASNSHPHOUDSK-AREMUKBSSA-N 2 2 429.564 4.297 50 0 IIAALP C[C@@H]1C[NH+](Cc2ccccc2NC(=O)NCc2[nH+]ccn2CCc2ccccc2)C[C@@H](C)O1 ZINC000079051655 569323319 /nfs/dbraw/zinc/32/33/19/569323319.db2.gz QQLKWDINHJNPFF-NHCUHLMSSA-N 2 2 447.583 4.057 50 0 IIAALP COc1cc(C[N@H+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000012596103 522355860 /nfs/dbraw/zinc/35/58/60/522355860.db2.gz KNJIHIYMPCGTRK-JOCHJYFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000012596103 522355869 /nfs/dbraw/zinc/35/58/69/522355869.db2.gz KNJIHIYMPCGTRK-JOCHJYFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596103 522355876 /nfs/dbraw/zinc/35/58/76/522355876.db2.gz KNJIHIYMPCGTRK-JOCHJYFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012596103 522355888 /nfs/dbraw/zinc/35/58/88/522355888.db2.gz KNJIHIYMPCGTRK-JOCHJYFZSA-N 2 2 447.645 4.096 50 0 IIAALP C[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012758323 525537523 /nfs/dbraw/zinc/53/75/23/525537523.db2.gz BRDGGBRRTLIZIY-OAQYLSRUSA-N 2 2 429.564 4.303 50 0 IIAALP CCC[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836455 556583132 /nfs/dbraw/zinc/58/31/32/556583132.db2.gz VMHDGATWWOQTGN-UHFFFAOYSA-N 2 2 425.552 4.077 50 0 IIAALP CCC[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836455 556583134 /nfs/dbraw/zinc/58/31/34/556583134.db2.gz VMHDGATWWOQTGN-UHFFFAOYSA-N 2 2 425.552 4.077 50 0 IIAALP C[C@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1 ZINC000033298589 557330763 /nfs/dbraw/zinc/33/07/63/557330763.db2.gz PTQQEZGBJTZVQF-SFHVURJKSA-N 2 2 440.588 4.458 50 0 IIAALP C[C@H]1CCCC[N@H+]1CCNC(=O)Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1 ZINC000033298589 557330769 /nfs/dbraw/zinc/33/07/69/557330769.db2.gz PTQQEZGBJTZVQF-SFHVURJKSA-N 2 2 440.588 4.458 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC[N@@H+](C)C[C@H]4c4ccccc4)cc3)cn2c1 ZINC000040050303 569484181 /nfs/dbraw/zinc/48/41/81/569484181.db2.gz XTUKADUFJCRSEZ-VWLOTQADSA-N 2 2 440.547 4.351 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC[N@H+](C)C[C@H]4c4ccccc4)cc3)cn2c1 ZINC000040050303 569484182 /nfs/dbraw/zinc/48/41/82/569484182.db2.gz XTUKADUFJCRSEZ-VWLOTQADSA-N 2 2 440.547 4.351 50 0 IIAALP O=c1cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)nc2scc(-c3ccccc3)n21 ZINC000040460150 569506515 /nfs/dbraw/zinc/50/65/15/569506515.db2.gz XPTCVJLOHSZKBA-UHFFFAOYSA-N 2 2 430.577 4.177 50 0 IIAALP C[C@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000012758328 525462164 /nfs/dbraw/zinc/46/21/64/525462164.db2.gz BRDGGBRRTLIZIY-NRFANRHFSA-N 2 2 429.564 4.303 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011842893 556366349 /nfs/dbraw/zinc/36/63/49/556366349.db2.gz WOJDXEMQGPMJRD-JOCHJYFZSA-N 2 2 441.566 4.301 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(F)cc2F)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011842893 556366351 /nfs/dbraw/zinc/36/63/51/556366351.db2.gz WOJDXEMQGPMJRD-JOCHJYFZSA-N 2 2 441.566 4.301 50 0 IIAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000015079153 556500238 /nfs/dbraw/zinc/50/02/38/556500238.db2.gz ICLSWUTXFWJKTD-NRFANRHFSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000015079153 556500240 /nfs/dbraw/zinc/50/02/40/556500240.db2.gz ICLSWUTXFWJKTD-NRFANRHFSA-N 2 2 447.645 4.098 50 0 IIAALP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377838 557088679 /nfs/dbraw/zinc/08/86/79/557088679.db2.gz QAFNIZBHMVYWFJ-DEOSSOPVSA-N 2 2 446.595 4.334 50 0 IIAALP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377838 557088683 /nfs/dbraw/zinc/08/86/83/557088683.db2.gz QAFNIZBHMVYWFJ-DEOSSOPVSA-N 2 2 446.595 4.334 50 0 IIAALP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377836 557088746 /nfs/dbraw/zinc/08/87/46/557088746.db2.gz QAFNIZBHMVYWFJ-XMMPIXPASA-N 2 2 446.595 4.334 50 0 IIAALP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2 ZINC000023377836 557088749 /nfs/dbraw/zinc/08/87/49/557088749.db2.gz QAFNIZBHMVYWFJ-XMMPIXPASA-N 2 2 446.595 4.334 50 0 IIAALP COc1ccccc1C1=C2C(=[NH2+])N(CC[NH+](C)C)C=N[C@@H]2Oc2c3ccccc3ccc21 ZINC000044928674 557541031 /nfs/dbraw/zinc/54/10/31/557541031.db2.gz IWIYELOFINTKPO-AREMUKBSSA-N 2 2 426.520 4.252 50 0 IIAALP Nc1nc(N)c2c(cccc2OCC2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)[nH+]1 ZINC000118210078 568884931 /nfs/dbraw/zinc/88/49/31/568884931.db2.gz MNLHFGXIUJNDAF-UHFFFAOYSA-N 2 2 432.355 4.392 50 0 IIAALP C[N@@H+]1CCc2c(sc3nc(SCC[NH+]4CCCCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000002430209 569302868 /nfs/dbraw/zinc/30/28/68/569302868.db2.gz AKOMSDAKDFSCHX-UHFFFAOYSA-N 2 2 440.638 4.013 50 0 IIAALP C[N@H+]1CCc2c(sc3nc(SCC[NH+]4CCCCC4)n(-c4ccccc4)c(=O)c32)C1 ZINC000002430209 569302870 /nfs/dbraw/zinc/30/28/70/569302870.db2.gz AKOMSDAKDFSCHX-UHFFFAOYSA-N 2 2 440.638 4.013 50 0 IIAALP C[N@H+](Cc1ccccc1)C1(CNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2C1 ZINC000020998289 523343092 /nfs/dbraw/zinc/34/30/92/523343092.db2.gz NFISKXNRMAXVAH-UHFFFAOYSA-N 2 2 436.559 4.476 50 0 IIAALP C[N@@H+](Cc1ccccc1)C1(CNC(=O)c2ccccc2-c2[nH]cc[nH+]2)Cc2ccccc2C1 ZINC000020998289 523343099 /nfs/dbraw/zinc/34/30/99/523343099.db2.gz NFISKXNRMAXVAH-UHFFFAOYSA-N 2 2 436.559 4.476 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccco1)C1CC1 ZINC000034836944 556583622 /nfs/dbraw/zinc/58/36/22/556583622.db2.gz POCFNAGYXXSYCR-UHFFFAOYSA-N 2 2 433.600 4.334 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccco1)C1CC1 ZINC000034836944 556583626 /nfs/dbraw/zinc/58/36/26/556583626.db2.gz POCFNAGYXXSYCR-UHFFFAOYSA-N 2 2 433.600 4.334 50 0 IIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@@H+]3CCC[C@@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608144 556831214 /nfs/dbraw/zinc/83/12/14/556831214.db2.gz WIMLRTUCWOMSKD-XMMPIXPASA-N 2 2 446.639 4.473 50 0 IIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@H+]3CCC[C@@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608144 556831216 /nfs/dbraw/zinc/83/12/16/556831216.db2.gz WIMLRTUCWOMSKD-XMMPIXPASA-N 2 2 446.639 4.473 50 0 IIAALP CC[NH+](CC)[C@@H](CN1CC[NH+](C[C@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316553 557198542 /nfs/dbraw/zinc/19/85/42/557198542.db2.gz OLQANDAZOREQMH-CPJSRVTESA-N 2 2 441.591 4.051 50 0 IIAALP Fc1ccc(C[N@@H+]2CCCC[C@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606758 569144568 /nfs/dbraw/zinc/14/45/68/569144568.db2.gz LQOJOANRKZWOTH-QHCPKHFHSA-N 2 2 436.531 4.435 50 0 IIAALP Fc1ccc(C[N@H+]2CCCC[C@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606758 569144569 /nfs/dbraw/zinc/14/45/69/569144569.db2.gz LQOJOANRKZWOTH-QHCPKHFHSA-N 2 2 436.531 4.435 50 0 IIAALP C[N@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccc(F)c1 ZINC000057315372 569430990 /nfs/dbraw/zinc/43/09/90/569430990.db2.gz LQALZHDVISHOAA-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccc(F)c1 ZINC000057315372 569430991 /nfs/dbraw/zinc/43/09/91/569430991.db2.gz LQALZHDVISHOAA-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC[N@@H+](C)C[C@@H]4c4ccccc4)cc3)cn2c1 ZINC000040050302 569484155 /nfs/dbraw/zinc/48/41/55/569484155.db2.gz XTUKADUFJCRSEZ-RUZDIDTESA-N 2 2 440.547 4.351 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC[N@H+](C)C[C@@H]4c4ccccc4)cc3)cn2c1 ZINC000040050302 569484156 /nfs/dbraw/zinc/48/41/56/569484156.db2.gz XTUKADUFJCRSEZ-RUZDIDTESA-N 2 2 440.547 4.351 50 0 IIAALP CC[NH+]1CCN(c2c(C(=O)c3ccc(C)c(C)c3)c[nH+]c3cc(OC)c(OC)cc32)CC1 ZINC000021522522 521695743 /nfs/dbraw/zinc/69/57/43/521695743.db2.gz OTRYEMAHTJYAQR-UHFFFAOYSA-N 2 2 433.552 4.242 50 0 IIAALP C[C@H]1C[C@@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377127 556132266 /nfs/dbraw/zinc/13/22/66/556132266.db2.gz RZZYJTLEPWZAAW-CVDCTZTESA-N 2 2 443.433 4.015 50 0 IIAALP C[C@H]1C[C@@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@H+]1Cc1ccccc1 ZINC000097377127 556132269 /nfs/dbraw/zinc/13/22/69/556132269.db2.gz RZZYJTLEPWZAAW-CVDCTZTESA-N 2 2 443.433 4.015 50 0 IIAALP CC[C@@H](C)[N@H+](CCNC(=O)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1)Cc1cccs1 ZINC000033071075 556851474 /nfs/dbraw/zinc/85/14/74/556851474.db2.gz HUMQFLCFRVQWKL-GOSISDBHSA-N 2 2 439.629 4.258 50 0 IIAALP CC[C@@H](C)[N@@H+](CCNC(=O)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1)Cc1cccs1 ZINC000033071075 556851477 /nfs/dbraw/zinc/85/14/77/556851477.db2.gz HUMQFLCFRVQWKL-GOSISDBHSA-N 2 2 439.629 4.258 50 0 IIAALP CC(=O)c1cccc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1 ZINC000019791484 556915175 /nfs/dbraw/zinc/91/51/75/556915175.db2.gz MKKCACZXKOLTJL-UHFFFAOYSA-N 3 2 434.628 4.093 50 0 IIAALP CC(=O)c1cccc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1 ZINC000019791484 556915177 /nfs/dbraw/zinc/91/51/77/556915177.db2.gz MKKCACZXKOLTJL-UHFFFAOYSA-N 3 2 434.628 4.093 50 0 IIAALP O=C(c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019811704 556919163 /nfs/dbraw/zinc/91/91/63/556919163.db2.gz OWOAYLYUJWRNBK-UHFFFAOYSA-N 2 2 425.576 4.203 50 0 IIAALP O=C(c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019811704 556919164 /nfs/dbraw/zinc/91/91/64/556919164.db2.gz OWOAYLYUJWRNBK-UHFFFAOYSA-N 2 2 425.576 4.203 50 0 IIAALP COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023055440 557060857 /nfs/dbraw/zinc/06/08/57/557060857.db2.gz RWJHZONSCHATCA-RUZDIDTESA-N 2 2 437.584 4.083 50 0 IIAALP COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023055440 557060860 /nfs/dbraw/zinc/06/08/60/557060860.db2.gz RWJHZONSCHATCA-RUZDIDTESA-N 2 2 437.584 4.083 50 0 IIAALP Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432678 557326799 /nfs/dbraw/zinc/32/67/99/557326799.db2.gz YODDBIWSIATSSP-UKILVPOCSA-N 2 2 444.579 4.500 50 0 IIAALP Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432678 557326803 /nfs/dbraw/zinc/32/68/03/557326803.db2.gz YODDBIWSIATSSP-UKILVPOCSA-N 2 2 444.579 4.500 50 0 IIAALP CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[C@H]([NH2+]C1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455513 569368547 /nfs/dbraw/zinc/36/85/47/569368547.db2.gz ODSHSRYFLRJJFN-OFVILXPXSA-N 2 2 427.589 4.106 50 0 IIAALP COCC[N@@H+](Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011662016 556343588 /nfs/dbraw/zinc/34/35/88/556343588.db2.gz QZJDIFANILZEQY-QHCPKHFHSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[N@H+](Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011662016 556343590 /nfs/dbraw/zinc/34/35/90/556343590.db2.gz QZJDIFANILZEQY-QHCPKHFHSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[NH+](Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011662016 556343591 /nfs/dbraw/zinc/34/35/91/556343591.db2.gz QZJDIFANILZEQY-QHCPKHFHSA-N 2 2 438.660 4.409 50 0 IIAALP COCC[NH+](Cc1c(C)nn(C(C)C)c1C)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011662016 556343593 /nfs/dbraw/zinc/34/35/93/556343593.db2.gz QZJDIFANILZEQY-QHCPKHFHSA-N 2 2 438.660 4.409 50 0 IIAALP COc1ccc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c(F)c1 ZINC000011938396 556379911 /nfs/dbraw/zinc/37/99/11/556379911.db2.gz KFURUWMVTFYZTR-UHFFFAOYSA-N 3 2 440.607 4.038 50 0 IIAALP COc1ccc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)c(F)c1 ZINC000011938396 556379914 /nfs/dbraw/zinc/37/99/14/556379914.db2.gz KFURUWMVTFYZTR-UHFFFAOYSA-N 3 2 440.607 4.038 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@H+](C)[C@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057761 556627992 /nfs/dbraw/zinc/62/79/92/556627992.db2.gz YDSMCGCCFXJMPY-CJSWHLHFSA-N 2 2 427.633 4.190 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@@H+](C)[C@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057761 556627993 /nfs/dbraw/zinc/62/79/93/556627993.db2.gz YDSMCGCCFXJMPY-CJSWHLHFSA-N 2 2 427.633 4.190 50 0 IIAALP C[N@H+](Cc1ccccc1)C1(CNC(=O)CCc2cn3ccccc3[nH+]2)Cc2ccccc2C1 ZINC000019852109 556930962 /nfs/dbraw/zinc/93/09/62/556930962.db2.gz BXEGKNLOZZWSRE-UHFFFAOYSA-N 2 2 438.575 4.053 50 0 IIAALP C[N@@H+](Cc1ccccc1)C1(CNC(=O)CCc2cn3ccccc3[nH+]2)Cc2ccccc2C1 ZINC000019852109 556930965 /nfs/dbraw/zinc/93/09/65/556930965.db2.gz BXEGKNLOZZWSRE-UHFFFAOYSA-N 2 2 438.575 4.053 50 0 IIAALP Fc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)cc1 ZINC000023153888 557069893 /nfs/dbraw/zinc/06/98/93/557069893.db2.gz GJYLTCKAZZCKKA-UHFFFAOYSA-N 2 2 431.515 4.361 50 0 IIAALP Cc1cccc2[nH]c(C[N@@H+](C)Cc3cccc(OC[C@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537534 568877018 /nfs/dbraw/zinc/87/70/18/568877018.db2.gz PSCSLHSPMBDSSY-JOCHJYFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2[nH]c(C[N@H+](C)Cc3cccc(OC[C@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537534 568877019 /nfs/dbraw/zinc/87/70/19/568877019.db2.gz PSCSLHSPMBDSSY-JOCHJYFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2nc(C[N@@H+](C)Cc3cccc(OC[C@H](O)C[NH+]4CCCCCC4)c3)[nH]c21 ZINC000053537534 568877021 /nfs/dbraw/zinc/87/70/21/568877021.db2.gz PSCSLHSPMBDSSY-JOCHJYFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2nc(C[N@H+](C)Cc3cccc(OC[C@H](O)C[NH+]4CCCCCC4)c3)[nH]c21 ZINC000053537534 568877023 /nfs/dbraw/zinc/87/70/23/568877023.db2.gz PSCSLHSPMBDSSY-JOCHJYFZSA-N 2 2 436.600 4.119 50 0 IIAALP C[N@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccc(F)cc1 ZINC000057315375 569430999 /nfs/dbraw/zinc/43/09/99/569430999.db2.gz CGDJDMGWMPWMRL-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccc(F)cc1 ZINC000057315375 569431000 /nfs/dbraw/zinc/43/10/00/569431000.db2.gz CGDJDMGWMPWMRL-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP CC(C)[NH+]1CCC([N@@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000020777443 519670462 /nfs/dbraw/zinc/67/04/62/519670462.db2.gz WHNYRJMWXVIQHO-QHCPKHFHSA-N 2 2 438.582 4.165 50 0 IIAALP CC(C)[NH+]1CCC([N@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000020777443 519670465 /nfs/dbraw/zinc/67/04/65/519670465.db2.gz WHNYRJMWXVIQHO-QHCPKHFHSA-N 2 2 438.582 4.165 50 0 IIAALP OCCOc1cccc(C[N@@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1 ZINC000011665345 556345706 /nfs/dbraw/zinc/34/57/06/556345706.db2.gz GAURDHUVBCTIRB-RUZDIDTESA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[N@H+](Cc2cccnc2)C[C@H]2CCC[NH+](C3CCCCC3)C2)c1 ZINC000011665345 556345709 /nfs/dbraw/zinc/34/57/09/556345709.db2.gz GAURDHUVBCTIRB-RUZDIDTESA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 ZINC000011665345 556345712 /nfs/dbraw/zinc/34/57/12/556345712.db2.gz GAURDHUVBCTIRB-RUZDIDTESA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[NH+](Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c1 ZINC000011665345 556345716 /nfs/dbraw/zinc/34/57/16/556345716.db2.gz GAURDHUVBCTIRB-RUZDIDTESA-N 2 2 437.628 4.500 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2c(F)cccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014962540 556464580 /nfs/dbraw/zinc/46/45/80/556464580.db2.gz KWJKRVMUMICEAC-IBGZPJMESA-N 2 2 444.982 4.215 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2c(F)cccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000014962540 556464583 /nfs/dbraw/zinc/46/45/83/556464583.db2.gz KWJKRVMUMICEAC-IBGZPJMESA-N 2 2 444.982 4.215 50 0 IIAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013566320 556519239 /nfs/dbraw/zinc/51/92/39/556519239.db2.gz TXUUCDVVLDIGAC-UHFFFAOYSA-N 2 2 439.383 4.393 50 0 IIAALP Brc1cccc(CN2CC[NH+](C3CC[NH+](Cc4ccccc4)CC3)CC2)c1 ZINC000019788780 556914014 /nfs/dbraw/zinc/91/40/14/556914014.db2.gz AELHAYKHYGKTFK-UHFFFAOYSA-N 2 2 428.418 4.231 50 0 IIAALP Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1 ZINC000023880942 557122640 /nfs/dbraw/zinc/12/26/40/557122640.db2.gz JMYVIROFLIHDEF-HHHXNRCGSA-N 2 2 429.564 4.145 50 0 IIAALP COc1ccccc1C1=C2C(=[NH2+])N(CC[NH+](C)C)C=N[C@H]2Oc2c3ccccc3ccc21 ZINC000044928672 557541039 /nfs/dbraw/zinc/54/10/39/557541039.db2.gz IWIYELOFINTKPO-SANMLTNESA-N 2 2 426.520 4.252 50 0 IIAALP CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CC[NH+](C(C)C)CC4)c23)C1 ZINC000035892925 521724805 /nfs/dbraw/zinc/72/48/05/521724805.db2.gz HXVGFRGYTXXWCO-UHFFFAOYSA-N 2 2 435.641 4.191 50 0 IIAALP CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CC[NH+](C(C)C)CC4)c23)C1 ZINC000035892925 521724806 /nfs/dbraw/zinc/72/48/06/521724806.db2.gz HXVGFRGYTXXWCO-UHFFFAOYSA-N 2 2 435.641 4.191 50 0 IIAALP Cc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000036029338 525026323 /nfs/dbraw/zinc/02/63/23/525026323.db2.gz GIDIRXLGDWIAME-UHFFFAOYSA-N 2 2 441.645 4.138 50 0 IIAALP Cc1ccc(C[N@@H+](Cc2c(C)nn(-c3ccc(F)cc3)c2N2CC[NH+](C)CC2)C2CC2)o1 ZINC000034836478 555914192 /nfs/dbraw/zinc/91/41/92/555914192.db2.gz NRUWCNSYCCULGN-UHFFFAOYSA-N 2 2 437.563 4.138 50 0 IIAALP Cc1ccc(C[N@H+](Cc2c(C)nn(-c3ccc(F)cc3)c2N2CC[NH+](C)CC2)C2CC2)o1 ZINC000034836478 555914198 /nfs/dbraw/zinc/91/41/98/555914198.db2.gz NRUWCNSYCCULGN-UHFFFAOYSA-N 2 2 437.563 4.138 50 0 IIAALP C[C@@H]1C[C@@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377126 556132115 /nfs/dbraw/zinc/13/21/15/556132115.db2.gz RZZYJTLEPWZAAW-XXBNENTESA-N 2 2 443.433 4.015 50 0 IIAALP C[C@@H]1C[C@@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@H+]1Cc1ccccc1 ZINC000097377126 556132120 /nfs/dbraw/zinc/13/21/20/556132120.db2.gz RZZYJTLEPWZAAW-XXBNENTESA-N 2 2 443.433 4.015 50 0 IIAALP c1c(C[NH+]2CCC([NH+]3CCCC3)CC2)c(-c2ccc3c(c2)OCO3)nn1Cc1ccccc1 ZINC000015078559 556500294 /nfs/dbraw/zinc/50/02/94/556500294.db2.gz IHNTVZWQOOMMDK-UHFFFAOYSA-N 2 2 444.579 4.387 50 0 IIAALP O=C(C1CC[NH+](Cc2c(F)cccc2Cl)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015856067 556557557 /nfs/dbraw/zinc/55/75/57/556557557.db2.gz COKBSDZAACUTPA-UHFFFAOYSA-N 2 2 429.967 4.036 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019229176 556717849 /nfs/dbraw/zinc/71/78/49/556717849.db2.gz ASGOESCRDRVRRQ-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019229176 556717850 /nfs/dbraw/zinc/71/78/50/556717850.db2.gz ASGOESCRDRVRRQ-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019229175 556717885 /nfs/dbraw/zinc/71/78/85/556717885.db2.gz ASGOESCRDRVRRQ-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019229175 556717887 /nfs/dbraw/zinc/71/78/87/556717887.db2.gz ASGOESCRDRVRRQ-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000055131871 556735615 /nfs/dbraw/zinc/73/56/15/556735615.db2.gz LYHVPHNXZGRYRQ-NRFANRHFSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000055131871 556735619 /nfs/dbraw/zinc/73/56/19/556735619.db2.gz LYHVPHNXZGRYRQ-NRFANRHFSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000055131871 556735622 /nfs/dbraw/zinc/73/56/22/556735622.db2.gz LYHVPHNXZGRYRQ-NRFANRHFSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2nc(C)cs2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000055131871 556735626 /nfs/dbraw/zinc/73/56/26/556735626.db2.gz LYHVPHNXZGRYRQ-NRFANRHFSA-N 2 2 447.645 4.096 50 0 IIAALP Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1 ZINC000033071832 556852057 /nfs/dbraw/zinc/85/20/57/556852057.db2.gz BFODXPIHEMQRPR-HSZRJFAPSA-N 2 2 445.611 4.116 50 0 IIAALP Brc1cccc(-c2cn3c4ccccc4n(CC[NH+]4CCOCC4)c3[nH+]2)c1 ZINC000020149824 556990944 /nfs/dbraw/zinc/99/09/44/556990944.db2.gz QSNDOLWPHAOKLE-UHFFFAOYSA-N 2 2 425.330 4.051 50 0 IIAALP O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068170 557297050 /nfs/dbraw/zinc/29/70/50/557297050.db2.gz IKTVBJKULBEQJP-AREMUKBSSA-N 2 2 447.604 4.167 50 0 IIAALP O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068170 557297054 /nfs/dbraw/zinc/29/70/54/557297054.db2.gz IKTVBJKULBEQJP-AREMUKBSSA-N 2 2 447.604 4.167 50 0 IIAALP CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@H]([NH2+]C1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455514 569368579 /nfs/dbraw/zinc/36/85/79/569368579.db2.gz ODSHSRYFLRJJFN-SQJMNOBHSA-N 2 2 427.589 4.106 50 0 IIAALP CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+][C@H](Cn1cc[nH+]c1)C(C)(C)C ZINC000011820049 556361979 /nfs/dbraw/zinc/36/19/79/556361979.db2.gz YDZMSTIJFIUXGJ-JOCHJYFZSA-N 2 2 444.583 4.008 50 0 IIAALP COc1cc(OC)c(OC)cc1C[N@H+](C)C[C@H]1CCC[NH+](CCc2ccccc2F)C1 ZINC000011843240 556366267 /nfs/dbraw/zinc/36/62/67/556366267.db2.gz OKCRNVPJYIMWSF-LJQANCHMSA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[N@@H+](C)C[C@H]1CCC[NH+](CCc2ccccc2F)C1 ZINC000011843240 556366270 /nfs/dbraw/zinc/36/62/70/556366270.db2.gz OKCRNVPJYIMWSF-LJQANCHMSA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[NH+](C)C[C@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000011843240 556366272 /nfs/dbraw/zinc/36/62/72/556366272.db2.gz OKCRNVPJYIMWSF-LJQANCHMSA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[NH+](C)C[C@H]1CCC[N@@H+](CCc2ccccc2F)C1 ZINC000011843240 556366275 /nfs/dbraw/zinc/36/62/75/556366275.db2.gz OKCRNVPJYIMWSF-LJQANCHMSA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000015079155 556500323 /nfs/dbraw/zinc/50/03/23/556500323.db2.gz ICLSWUTXFWJKTD-OAQYLSRUSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000015079155 556500327 /nfs/dbraw/zinc/50/03/27/556500327.db2.gz ICLSWUTXFWJKTD-OAQYLSRUSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013566317 556519090 /nfs/dbraw/zinc/51/90/90/556519090.db2.gz WZJFPYULLXBPLM-UHFFFAOYSA-N 2 2 439.383 4.393 50 0 IIAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1F ZINC000034836496 556583183 /nfs/dbraw/zinc/58/31/83/556583183.db2.gz PLROOPJWQRQLHN-UHFFFAOYSA-N 2 2 439.554 4.233 50 0 IIAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1F ZINC000034836496 556583185 /nfs/dbraw/zinc/58/31/85/556583185.db2.gz PLROOPJWQRQLHN-UHFFFAOYSA-N 2 2 439.554 4.233 50 0 IIAALP CC[NH+](CC)[C@H](CN1CC[NH+](C[C@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316554 557198521 /nfs/dbraw/zinc/19/85/21/557198521.db2.gz OLQANDAZOREQMH-NBGIEHNGSA-N 2 2 441.591 4.051 50 0 IIAALP COCc1cc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072628 557527085 /nfs/dbraw/zinc/52/70/85/557527085.db2.gz ZHVHOCHPBYTTJM-SANMLTNESA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072628 557527087 /nfs/dbraw/zinc/52/70/87/557527087.db2.gz ZHVHOCHPBYTTJM-SANMLTNESA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072628 557527089 /nfs/dbraw/zinc/52/70/89/557527089.db2.gz ZHVHOCHPBYTTJM-SANMLTNESA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072628 557527092 /nfs/dbraw/zinc/52/70/92/557527092.db2.gz ZHVHOCHPBYTTJM-SANMLTNESA-N 2 2 442.575 4.477 50 0 IIAALP N=C1N(CC[NH+]2CCCCC2)c2ccccc2[N@@H+]1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470667 569282471 /nfs/dbraw/zinc/28/24/71/569282471.db2.gz WZZWUZRMQWVBGC-UHFFFAOYSA-N 2 2 430.474 4.310 50 0 IIAALP N=C1N(CC[NH+]2CCCCC2)c2ccccc2[N@H+]1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470667 569282472 /nfs/dbraw/zinc/28/24/72/569282472.db2.gz WZZWUZRMQWVBGC-UHFFFAOYSA-N 2 2 430.474 4.310 50 0 IIAALP C[NH+]1CCC([NH+]2CCC(NC(=O)Nc3ccc(COCc4ccccc4)cc3)CC2)CC1 ZINC000095946264 569376078 /nfs/dbraw/zinc/37/60/78/569376078.db2.gz IBCDURWQACJTHH-UHFFFAOYSA-N 2 2 436.600 4.084 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccsc2)CCO3)C1 ZINC000012001477 556385616 /nfs/dbraw/zinc/38/56/16/556385616.db2.gz KFBHKTZFZDYYFR-JOCHJYFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccsc2)CCO3)C1 ZINC000012001477 556385618 /nfs/dbraw/zinc/38/56/18/556385618.db2.gz KFBHKTZFZDYYFR-JOCHJYFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccsc2)CCO3)C1 ZINC000012001477 556385619 /nfs/dbraw/zinc/38/56/19/556385619.db2.gz KFBHKTZFZDYYFR-JOCHJYFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccsc2)CCO3)C1 ZINC000012001477 556385621 /nfs/dbraw/zinc/38/56/21/556385621.db2.gz KFBHKTZFZDYYFR-JOCHJYFZSA-N 2 2 441.641 4.223 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@H+](C)[C@@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057763 556627954 /nfs/dbraw/zinc/62/79/54/556627954.db2.gz YDSMCGCCFXJMPY-HLEHNYBKSA-N 2 2 427.633 4.190 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@@H+](C)[C@@H]3CCCC[C@H]3C)CC2)cc1 ZINC000005057763 556627957 /nfs/dbraw/zinc/62/79/57/556627957.db2.gz YDSMCGCCFXJMPY-HLEHNYBKSA-N 2 2 427.633 4.190 50 0 IIAALP C[N@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccsc1 ZINC000057335931 569431280 /nfs/dbraw/zinc/43/12/80/569431280.db2.gz KXUZDQYPYIUZIX-UHFFFAOYSA-N 2 2 434.609 4.141 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccsc1 ZINC000057335931 569431281 /nfs/dbraw/zinc/43/12/81/569431281.db2.gz KXUZDQYPYIUZIX-UHFFFAOYSA-N 2 2 434.609 4.141 50 0 IIAALP Cc1ccc(-n2cc(C[NH+]3CCC([NH+]4CCOCC4)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000012579299 525907879 /nfs/dbraw/zinc/90/78/79/525907879.db2.gz XEZBCTPPJLCJDE-UHFFFAOYSA-N 2 2 430.596 4.453 50 0 IIAALP O=C(C[NH2+][C@H](c1cccs1)c1ccc(F)cc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000012909740 526890840 /nfs/dbraw/zinc/89/08/40/526890840.db2.gz XVFWPQAZSAWKNS-DEOSSOPVSA-N 2 2 439.556 4.037 50 0 IIAALP CC[N@H+](Cc1ccsc1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836498 555914178 /nfs/dbraw/zinc/91/41/78/555914178.db2.gz FMSHISWQBINQOV-UHFFFAOYSA-N 2 2 427.593 4.155 50 0 IIAALP CC[N@@H+](Cc1ccsc1)Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836498 555914182 /nfs/dbraw/zinc/91/41/82/555914182.db2.gz FMSHISWQBINQOV-UHFFFAOYSA-N 2 2 427.593 4.155 50 0 IIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@@H+]3CCC[C@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608146 556831334 /nfs/dbraw/zinc/83/13/34/556831334.db2.gz WIMLRTUCWOMSKD-DEOSSOPVSA-N 2 2 446.639 4.473 50 0 IIAALP O=C(Nc1cccc(N2CCC([NH2+]CC[N@H+]3CCC[C@H](c4ccccc4)C3)CC2)c1)C1CC1 ZINC000019608146 556831338 /nfs/dbraw/zinc/83/13/38/556831338.db2.gz WIMLRTUCWOMSKD-DEOSSOPVSA-N 2 2 446.639 4.473 50 0 IIAALP COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023055439 557060839 /nfs/dbraw/zinc/06/08/39/557060839.db2.gz RWJHZONSCHATCA-VWLOTQADSA-N 2 2 437.584 4.083 50 0 IIAALP COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023055439 557060843 /nfs/dbraw/zinc/06/08/43/557060843.db2.gz RWJHZONSCHATCA-VWLOTQADSA-N 2 2 437.584 4.083 50 0 IIAALP Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073579 568946441 /nfs/dbraw/zinc/94/64/41/568946441.db2.gz FNTSLLJGFZYNRN-OAQYLSRUSA-N 2 2 434.584 4.346 50 0 IIAALP Cc1ccc(C[N@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073579 568946443 /nfs/dbraw/zinc/94/64/43/568946443.db2.gz FNTSLLJGFZYNRN-OAQYLSRUSA-N 2 2 434.584 4.346 50 0 IIAALP O[C@@]1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999873 569457702 /nfs/dbraw/zinc/45/77/02/569457702.db2.gz LBWDAHMLEQZIJM-XCZPVHLTSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP O[C@@]1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000003999873 569457703 /nfs/dbraw/zinc/45/77/03/569457703.db2.gz LBWDAHMLEQZIJM-XCZPVHLTSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP Cc1cc(C)c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012706799 524259756 /nfs/dbraw/zinc/25/97/56/524259756.db2.gz GNQCZLLNMHOYMX-DEOSSOPVSA-N 2 2 434.628 4.348 50 0 IIAALP Cc1cc(C)c(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012706799 524259763 /nfs/dbraw/zinc/25/97/63/524259763.db2.gz GNQCZLLNMHOYMX-DEOSSOPVSA-N 2 2 434.628 4.348 50 0 IIAALP O[C@]1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000012664187 526320874 /nfs/dbraw/zinc/32/08/74/526320874.db2.gz LBWDAHMLEQZIJM-IXCJQBJRSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP O[C@]1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@@H]4CCC2)C[NH+]2CCC1CC2 ZINC000012664187 526320875 /nfs/dbraw/zinc/32/08/75/526320875.db2.gz LBWDAHMLEQZIJM-IXCJQBJRSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(C)c1 ZINC000034836510 556583054 /nfs/dbraw/zinc/58/30/54/556583054.db2.gz MWMIMDXUUXXBPA-UHFFFAOYSA-N 2 2 435.591 4.402 50 0 IIAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(C)c1 ZINC000034836510 556583057 /nfs/dbraw/zinc/58/30/57/556583057.db2.gz MWMIMDXUUXXBPA-UHFFFAOYSA-N 2 2 435.591 4.402 50 0 IIAALP CCCC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340859 569078680 /nfs/dbraw/zinc/07/86/80/569078680.db2.gz ZOGGSBGSYAZZNV-GOSISDBHSA-N 2 2 449.014 4.404 50 0 IIAALP C[N@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccs1 ZINC000057315371 569430939 /nfs/dbraw/zinc/43/09/39/569430939.db2.gz ZRIFUYHTQLIDFI-UHFFFAOYSA-N 2 2 434.609 4.141 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1cccs1 ZINC000057315371 569430941 /nfs/dbraw/zinc/43/09/41/569430941.db2.gz ZRIFUYHTQLIDFI-UHFFFAOYSA-N 2 2 434.609 4.141 50 0 IIAALP CCC(CC)C(=O)N1CCC[C@@H](COc2cccc(C[N@H+](C)C3CC[NH+](C)CC3)c2)C1 ZINC000012191057 521489045 /nfs/dbraw/zinc/48/90/45/521489045.db2.gz CYLJGSKDLIMKPK-JOCHJYFZSA-N 2 2 429.649 4.266 50 0 IIAALP CCC(CC)C(=O)N1CCC[C@@H](COc2cccc(C[N@@H+](C)C3CC[NH+](C)CC3)c2)C1 ZINC000012191057 521489060 /nfs/dbraw/zinc/48/90/60/521489060.db2.gz CYLJGSKDLIMKPK-JOCHJYFZSA-N 2 2 429.649 4.266 50 0 IIAALP CSc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012754078 525990990 /nfs/dbraw/zinc/99/09/90/525990990.db2.gz NUMBKYSKIRLNLO-NRFANRHFSA-N 2 2 438.641 4.145 50 0 IIAALP CSc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012754078 525991002 /nfs/dbraw/zinc/99/10/02/525991002.db2.gz NUMBKYSKIRLNLO-NRFANRHFSA-N 2 2 438.641 4.145 50 0 IIAALP Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)NCC[NH+]3CCCC3)cs2)s1 ZINC000034670226 555792730 /nfs/dbraw/zinc/79/27/30/555792730.db2.gz WWUXNLVZJRJFNM-UHFFFAOYSA-N 2 2 434.675 4.387 50 0 IIAALP Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)NCC[NH+]3CCCC3)cs2)s1 ZINC000034670226 555792731 /nfs/dbraw/zinc/79/27/31/555792731.db2.gz WWUXNLVZJRJFNM-UHFFFAOYSA-N 2 2 434.675 4.387 50 0 IIAALP [NH2+]=c1n(CC[NH+]2CCCCC2)c2ccccc2n1C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000008670953 556198321 /nfs/dbraw/zinc/19/83/21/556198321.db2.gz UWYSBMBUXTYGDX-OAQYLSRUSA-N 2 2 433.383 4.449 50 0 IIAALP CC[NH+]1CCC([NH+]2CCC(Oc3ccc(C(=O)NC4CCCC4)cc3Cl)CC2)CC1 ZINC000011812794 556356430 /nfs/dbraw/zinc/35/64/30/556356430.db2.gz FXXFZNSMCALZJW-UHFFFAOYSA-N 2 2 434.024 4.340 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2F)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011842892 556366321 /nfs/dbraw/zinc/36/63/21/556366321.db2.gz WOJDXEMQGPMJRD-QFIPXVFZSA-N 2 2 441.566 4.301 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(F)cc2F)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011842892 556366324 /nfs/dbraw/zinc/36/63/24/556366324.db2.gz WOJDXEMQGPMJRD-QFIPXVFZSA-N 2 2 441.566 4.301 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911160 556375278 /nfs/dbraw/zinc/37/52/78/556375278.db2.gz LDXQQYKCLFPFHV-JOCHJYFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911160 556375281 /nfs/dbraw/zinc/37/52/81/556375281.db2.gz LDXQQYKCLFPFHV-JOCHJYFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911160 556375283 /nfs/dbraw/zinc/37/52/83/556375283.db2.gz LDXQQYKCLFPFHV-JOCHJYFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911160 556375285 /nfs/dbraw/zinc/37/52/85/556375285.db2.gz LDXQQYKCLFPFHV-JOCHJYFZSA-N 2 2 439.600 4.063 50 0 IIAALP COc1ccc(C(=O)[C@H]2CCC[N@@H+](C3CC[NH+](CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229319 556718049 /nfs/dbraw/zinc/71/80/49/556718049.db2.gz QORUNDRZDQDJBS-QFIPXVFZSA-N 2 2 436.596 4.306 50 0 IIAALP COc1ccc(C(=O)[C@H]2CCC[N@H+](C3CC[NH+](CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229319 556718051 /nfs/dbraw/zinc/71/80/51/556718051.db2.gz QORUNDRZDQDJBS-QFIPXVFZSA-N 2 2 436.596 4.306 50 0 IIAALP COc1cc(C[N@H+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012596566 522355125 /nfs/dbraw/zinc/35/51/25/522355125.db2.gz SYKPBVOTYVCDMH-QFIPXVFZSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012596566 522355133 /nfs/dbraw/zinc/35/51/33/522355133.db2.gz SYKPBVOTYVCDMH-QFIPXVFZSA-N 2 2 447.645 4.098 50 0 IIAALP C[N@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)c1)C1CC[NH+](C)CC1 ZINC000012279361 523317010 /nfs/dbraw/zinc/31/70/10/523317010.db2.gz GIAUAMXYNKGNRH-HSZRJFAPSA-N 2 2 441.660 4.410 50 0 IIAALP C[N@@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)c1)C1CC[NH+](C)CC1 ZINC000012279361 523317016 /nfs/dbraw/zinc/31/70/16/523317016.db2.gz GIAUAMXYNKGNRH-HSZRJFAPSA-N 2 2 441.660 4.410 50 0 IIAALP CSc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012754084 525990274 /nfs/dbraw/zinc/99/02/74/525990274.db2.gz NUMBKYSKIRLNLO-OAQYLSRUSA-N 2 2 438.641 4.145 50 0 IIAALP CSc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1 ZINC000012754084 525990285 /nfs/dbraw/zinc/99/02/85/525990285.db2.gz NUMBKYSKIRLNLO-OAQYLSRUSA-N 2 2 438.641 4.145 50 0 IIAALP CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](C2CC[NH+](CC)CC2)CC1 ZINC000012072341 556395713 /nfs/dbraw/zinc/39/57/13/556395713.db2.gz KJOFOVKHMMGBAP-UHFFFAOYSA-N 2 2 426.523 4.378 50 0 IIAALP Cc1cccc(-n2cc(C[NH+]3CCC([NH+]4CCOCC4)CC3)c(-c3cccc(F)c3)n2)c1 ZINC000012075502 556397611 /nfs/dbraw/zinc/39/76/11/556397611.db2.gz WYULDPFYTPTKFH-UHFFFAOYSA-N 2 2 434.559 4.283 50 0 IIAALP CCOC(=O)c1c(NC(=O)C[N@H+](C)Cc2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000003346725 556813539 /nfs/dbraw/zinc/81/35/39/556813539.db2.gz NVNMMZLFMINFSA-UHFFFAOYSA-N 2 2 443.613 4.155 50 0 IIAALP CCOC(=O)c1c(NC(=O)C[N@@H+](C)Cc2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000003346725 556813542 /nfs/dbraw/zinc/81/35/42/556813542.db2.gz NVNMMZLFMINFSA-UHFFFAOYSA-N 2 2 443.613 4.155 50 0 IIAALP COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)cc1 ZINC000024102734 557137302 /nfs/dbraw/zinc/13/73/02/557137302.db2.gz TUUBGTDIDADIPM-UHFFFAOYSA-N 2 2 443.551 4.230 50 0 IIAALP Clc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC[NH+]2CCOCC2)cc1 ZINC000024102725 557137364 /nfs/dbraw/zinc/13/73/64/557137364.db2.gz ZESMZQSDYYCBAV-UHFFFAOYSA-N 2 2 433.943 4.485 50 0 IIAALP CCn1c2ccccc2c2cc(Nc3cc[nH+]c(NCCC[NH+]4CCOCC4)n3)ccc21 ZINC000095100004 557156162 /nfs/dbraw/zinc/15/61/62/557156162.db2.gz AFTZZRFCMOAFCR-UHFFFAOYSA-N 2 2 430.556 4.482 50 0 in-vitro IIAALP Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432675 557326778 /nfs/dbraw/zinc/32/67/78/557326778.db2.gz YODDBIWSIATSSP-ILBGXUMGSA-N 2 2 444.579 4.500 50 0 IIAALP Cn1cc[nH+]c1[C@H]1CCCCN1C(=O)CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000104432675 557326781 /nfs/dbraw/zinc/32/67/81/557326781.db2.gz YODDBIWSIATSSP-ILBGXUMGSA-N 2 2 444.579 4.500 50 0 IIAALP CCCC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340858 569078704 /nfs/dbraw/zinc/07/87/04/569078704.db2.gz ZOGGSBGSYAZZNV-SFHVURJKSA-N 2 2 449.014 4.404 50 0 IIAALP CC[NH+](CC)CCn1c2ccccc2n(CCOc2ccc(Br)cc2)c1=[NH2+] ZINC000020069482 569333315 /nfs/dbraw/zinc/33/33/15/569333315.db2.gz DXRZLTCZTACWRC-UHFFFAOYSA-N 2 2 431.378 4.106 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@H+](C)[C@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241366 569357895 /nfs/dbraw/zinc/35/78/95/569357895.db2.gz YDSMCGCCFXJMPY-FUVYDJMUSA-N 2 2 427.633 4.190 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@@H+](C)[C@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241366 569357896 /nfs/dbraw/zinc/35/78/96/569357896.db2.gz YDSMCGCCFXJMPY-FUVYDJMUSA-N 2 2 427.633 4.190 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012432393 526569864 /nfs/dbraw/zinc/56/98/64/526569864.db2.gz GXVPDWJKFZMJJU-JOCHJYFZSA-N 2 2 441.566 4.301 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012432393 526569869 /nfs/dbraw/zinc/56/98/69/526569869.db2.gz GXVPDWJKFZMJJU-JOCHJYFZSA-N 2 2 441.566 4.301 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cccnc1)C(C)C ZINC000034836832 555914560 /nfs/dbraw/zinc/91/45/60/555914560.db2.gz PWQCIXGTLXVUFK-UHFFFAOYSA-N 2 2 446.643 4.382 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cccnc1)C(C)C ZINC000034836832 555914562 /nfs/dbraw/zinc/91/45/62/555914562.db2.gz PWQCIXGTLXVUFK-UHFFFAOYSA-N 2 2 446.643 4.382 50 0 IIAALP CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(NC3CC(C)(C)[NH2+]C(C)(C)C3)c2c1 ZINC000000951981 568645602 /nfs/dbraw/zinc/64/56/02/568645602.db2.gz MCNFHJADFNENFA-UHFFFAOYSA-N 2 2 427.545 4.309 50 0 IIAALP Cc1cc(C)c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012706803 524260759 /nfs/dbraw/zinc/26/07/59/524260759.db2.gz GNQCZLLNMHOYMX-XMMPIXPASA-N 2 2 434.628 4.348 50 0 IIAALP Cc1cc(C)c(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)cc1C ZINC000012706803 524260770 /nfs/dbraw/zinc/26/07/70/524260770.db2.gz GNQCZLLNMHOYMX-XMMPIXPASA-N 2 2 434.628 4.348 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc(F)c(F)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012432392 526554897 /nfs/dbraw/zinc/55/48/97/526554897.db2.gz GXVPDWJKFZMJJU-QFIPXVFZSA-N 2 2 441.566 4.301 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012432392 526554902 /nfs/dbraw/zinc/55/49/02/526554902.db2.gz GXVPDWJKFZMJJU-QFIPXVFZSA-N 2 2 441.566 4.301 50 0 IIAALP COc1cc(C[N@@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)ccc1F ZINC000011820558 556362462 /nfs/dbraw/zinc/36/24/62/556362462.db2.gz KVLYHUQULHBVHN-UHFFFAOYSA-N 3 2 440.607 4.038 50 0 IIAALP COc1cc(C[N@H+](Cc2ccncc2)CC2CC[NH+](C3CC[NH+](C)CC3)CC2)ccc1F ZINC000011820558 556362466 /nfs/dbraw/zinc/36/24/66/556362466.db2.gz KVLYHUQULHBVHN-UHFFFAOYSA-N 3 2 440.607 4.038 50 0 IIAALP Cc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1 ZINC000023880938 557122587 /nfs/dbraw/zinc/12/25/87/557122587.db2.gz JMYVIROFLIHDEF-MHZLTWQESA-N 2 2 429.564 4.145 50 0 IIAALP CCN(CC)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCC[NH+](C)C)cc2)n1 ZINC000006694830 568952507 /nfs/dbraw/zinc/95/25/07/568952507.db2.gz DHPMIFHGATVARG-UHFFFAOYSA-N 2 2 429.634 4.030 50 0 IIAALP Cc1[nH+]c2cc(NC(=O)c3ccc(Nc4ncccn4)cc3)ccc2n1CCC[NH+](C)C ZINC000170625161 569148419 /nfs/dbraw/zinc/14/84/19/569148419.db2.gz MWTNKICUERAMCN-UHFFFAOYSA-N 2 2 429.528 4.082 50 0 IIAALP C[N@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)c1)C1CC[NH+](C)CC1 ZINC000012279362 523316913 /nfs/dbraw/zinc/31/69/13/523316913.db2.gz GIAUAMXYNKGNRH-QHCPKHFHSA-N 2 2 441.660 4.410 50 0 IIAALP C[N@@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)c1)C1CC[NH+](C)CC1 ZINC000012279362 523316924 /nfs/dbraw/zinc/31/69/24/523316924.db2.gz GIAUAMXYNKGNRH-QHCPKHFHSA-N 2 2 441.660 4.410 50 0 IIAALP Cc1c[nH]c(CN(C)C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)[nH+]1 ZINC000012305273 526000576 /nfs/dbraw/zinc/00/05/76/526000576.db2.gz ZSNIXMOMQTVSHV-UHFFFAOYSA-N 2 2 432.568 4.076 50 0 IIAALP Cc1ccc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755502 555900455 /nfs/dbraw/zinc/90/04/55/555900455.db2.gz WILBSRWDABITSG-UHFFFAOYSA-N 2 2 447.558 4.027 50 0 IIAALP Cc1ccc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755502 555900457 /nfs/dbraw/zinc/90/04/57/555900457.db2.gz WILBSRWDABITSG-UHFFFAOYSA-N 2 2 447.558 4.027 50 0 IIAALP CCC[N@H+](Cc1ccoc1)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836347 555914306 /nfs/dbraw/zinc/91/43/06/555914306.db2.gz PAORQCLDCCTBGU-UHFFFAOYSA-N 2 2 439.579 4.331 50 0 IIAALP CCC[N@@H+](Cc1ccoc1)Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1 ZINC000034836347 555914308 /nfs/dbraw/zinc/91/43/08/555914308.db2.gz PAORQCLDCCTBGU-UHFFFAOYSA-N 2 2 439.579 4.331 50 0 IIAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1cccc(C)n1 ZINC000034836737 556583460 /nfs/dbraw/zinc/58/34/60/556583460.db2.gz QJISOJWNVRODBF-UHFFFAOYSA-N 2 2 446.643 4.220 50 0 IIAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1cccc(C)n1 ZINC000034836737 556583462 /nfs/dbraw/zinc/58/34/62/556583462.db2.gz QJISOJWNVRODBF-UHFFFAOYSA-N 2 2 446.643 4.220 50 0 IIAALP COc1cc(C[N@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000055131868 556735581 /nfs/dbraw/zinc/73/55/81/556735581.db2.gz LYHVPHNXZGRYRQ-OAQYLSRUSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[NH+](C)C1CCCCC1 ZINC000055131868 556735585 /nfs/dbraw/zinc/73/55/85/556735585.db2.gz LYHVPHNXZGRYRQ-OAQYLSRUSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000055131868 556735589 /nfs/dbraw/zinc/73/55/89/556735589.db2.gz LYHVPHNXZGRYRQ-OAQYLSRUSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2nc(C)cs2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000055131868 556735592 /nfs/dbraw/zinc/73/55/92/556735592.db2.gz LYHVPHNXZGRYRQ-OAQYLSRUSA-N 2 2 447.645 4.096 50 0 IIAALP Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1 ZINC000033071834 556852041 /nfs/dbraw/zinc/85/20/41/556852041.db2.gz BFODXPIHEMQRPR-QHCPKHFHSA-N 2 2 445.611 4.116 50 0 IIAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373942 557281236 /nfs/dbraw/zinc/28/12/36/557281236.db2.gz RHNNPMNJDZIABY-UHFFFAOYSA-N 2 2 444.575 4.358 50 0 IIAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373942 557281239 /nfs/dbraw/zinc/28/12/39/557281239.db2.gz RHNNPMNJDZIABY-UHFFFAOYSA-N 2 2 444.575 4.358 50 0 IIAALP C[N@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccccc1F ZINC000057315370 569431014 /nfs/dbraw/zinc/43/10/14/569431014.db2.gz INJWTADCCGPXJO-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP C[N@@H+](CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)Cc1ccccc1F ZINC000057315370 569431015 /nfs/dbraw/zinc/43/10/15/569431015.db2.gz INJWTADCCGPXJO-UHFFFAOYSA-N 2 2 446.570 4.218 50 0 IIAALP Cc1ccsc1C(=O)N(CC[NH+](C)C)Cc1cc2cc3c(cc2[nH+]c1N(C)C)CCC3 ZINC000012122982 525819016 /nfs/dbraw/zinc/81/90/16/525819016.db2.gz HTDCCNWYEAOXDH-UHFFFAOYSA-N 2 2 436.625 4.363 50 0 IIAALP OCCOc1cccc(C[N@@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1 ZINC000011665344 556345626 /nfs/dbraw/zinc/34/56/26/556345626.db2.gz GAURDHUVBCTIRB-VWLOTQADSA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[N@H+](Cc2cccnc2)C[C@@H]2CCC[NH+](C3CCCCC3)C2)c1 ZINC000011665344 556345628 /nfs/dbraw/zinc/34/56/28/556345628.db2.gz GAURDHUVBCTIRB-VWLOTQADSA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c1 ZINC000011665344 556345632 /nfs/dbraw/zinc/34/56/32/556345632.db2.gz GAURDHUVBCTIRB-VWLOTQADSA-N 2 2 437.628 4.500 50 0 IIAALP OCCOc1cccc(C[NH+](Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)c1 ZINC000011665344 556345634 /nfs/dbraw/zinc/34/56/34/556345634.db2.gz GAURDHUVBCTIRB-VWLOTQADSA-N 2 2 437.628 4.500 50 0 IIAALP CCC(=O)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015005282 556481462 /nfs/dbraw/zinc/48/14/62/556481462.db2.gz JBIXTCHXJIVIPW-UHFFFAOYSA-N 2 2 449.639 4.074 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023153489 557069777 /nfs/dbraw/zinc/06/97/77/557069777.db2.gz YZIBXSJUVCBMND-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023153489 557069780 /nfs/dbraw/zinc/06/97/80/557069780.db2.gz YZIBXSJUVCBMND-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP Cc1cc(C)cc(C[N@@H+]2CCOc3ccc(C[NH+]4CCN(c5ccccn5)CC4)cc3C2)c1 ZINC000014977443 557336248 /nfs/dbraw/zinc/33/62/48/557336248.db2.gz BTNLANFLIJXFJV-UHFFFAOYSA-N 2 2 442.607 4.415 50 0 IIAALP Cc1cc(C)cc(C[N@H+]2CCOc3ccc(C[NH+]4CCN(c5ccccn5)CC4)cc3C2)c1 ZINC000014977443 557336251 /nfs/dbraw/zinc/33/62/51/557336251.db2.gz BTNLANFLIJXFJV-UHFFFAOYSA-N 2 2 442.607 4.415 50 0 IIAALP CC[NH+](CC)CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159349 520668240 /nfs/dbraw/zinc/66/82/40/520668240.db2.gz RZMBGZBYWBPJDX-UHFFFAOYSA-N 2 2 447.627 4.067 50 0 IIAALP O=C(C[NH2+][C@@H](c1cccs1)c1ccc(F)cc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000012909735 526887520 /nfs/dbraw/zinc/88/75/20/526887520.db2.gz XVFWPQAZSAWKNS-XMMPIXPASA-N 2 2 439.556 4.037 50 0 IIAALP COc1ccc(C[N@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698546 556346803 /nfs/dbraw/zinc/34/68/03/556346803.db2.gz RXAMPQMIJXZLCC-FQEVSTJZSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698546 556346804 /nfs/dbraw/zinc/34/68/04/556346804.db2.gz RXAMPQMIJXZLCC-FQEVSTJZSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698546 556346805 /nfs/dbraw/zinc/34/68/05/556346805.db2.gz RXAMPQMIJXZLCC-FQEVSTJZSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698546 556346806 /nfs/dbraw/zinc/34/68/06/556346806.db2.gz RXAMPQMIJXZLCC-FQEVSTJZSA-N 2 2 430.564 4.238 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023153490 557069761 /nfs/dbraw/zinc/06/97/61/557069761.db2.gz YZIBXSJUVCBMND-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2cccc(Cl)c2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000023153490 557069765 /nfs/dbraw/zinc/06/97/65/557069765.db2.gz YZIBXSJUVCBMND-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@H+](C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000023541280 557097104 /nfs/dbraw/zinc/09/71/04/557097104.db2.gz JHECEXUEOKFMAR-UHFFFAOYSA-N 2 2 447.627 4.348 50 0 IIAALP CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@@H+](C)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000023541280 557097108 /nfs/dbraw/zinc/09/71/08/557097108.db2.gz JHECEXUEOKFMAR-UHFFFAOYSA-N 2 2 447.627 4.348 50 0 IIAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183159 563023997 /nfs/dbraw/zinc/02/39/97/563023997.db2.gz SDCVEQJTOIRVNG-UHFFFAOYSA-N 2 2 445.636 4.488 50 0 IIAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCC[N@H+]3CCc4ccccc4C3)cc12 ZINC000020183159 563023999 /nfs/dbraw/zinc/02/39/99/563023999.db2.gz SDCVEQJTOIRVNG-UHFFFAOYSA-N 2 2 445.636 4.488 50 0 IIAALP CCOC(=O)c1c(NC(=O)C[NH2+]CCC[NH+](CC)CC)sc(C)c1-c1ccccc1 ZINC000005870260 568738231 /nfs/dbraw/zinc/73/82/31/568738231.db2.gz VTHURLFLLOPILI-UHFFFAOYSA-N 2 2 431.602 4.160 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241364 569357957 /nfs/dbraw/zinc/35/79/57/569357957.db2.gz YDSMCGCCFXJMPY-WVPZFPCVSA-N 2 2 427.633 4.190 50 0 IIAALP COc1ccc(/C=C/C(=O)NCCC[NH+]2CCC([N@@H+](C)[C@@H]3CCCC[C@@H]3C)CC2)cc1 ZINC000020241364 569357958 /nfs/dbraw/zinc/35/79/58/569357958.db2.gz YDSMCGCCFXJMPY-WVPZFPCVSA-N 2 2 427.633 4.190 50 0 IIAALP COc1cc(C[N@H+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000012596099 522353782 /nfs/dbraw/zinc/35/37/82/522353782.db2.gz KNJIHIYMPCGTRK-QFIPXVFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[NH+](C)C1CCCCC1 ZINC000012596099 522353795 /nfs/dbraw/zinc/35/37/95/522353795.db2.gz KNJIHIYMPCGTRK-QFIPXVFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012596099 522353804 /nfs/dbraw/zinc/35/38/04/522353804.db2.gz KNJIHIYMPCGTRK-QFIPXVFZSA-N 2 2 447.645 4.096 50 0 IIAALP COc1cc(C[NH+](C)Cc2csc(C)n2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012596099 522353813 /nfs/dbraw/zinc/35/38/13/522353813.db2.gz KNJIHIYMPCGTRK-QFIPXVFZSA-N 2 2 447.645 4.096 50 0 IIAALP Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CC[NH+]2CCOCC2)cc1 ZINC000019832391 556927483 /nfs/dbraw/zinc/92/74/83/556927483.db2.gz AWMHLFAAPRKNBB-UHFFFAOYSA-N 2 2 425.330 4.051 50 0 IIAALP CC(C)(C)OC(=O)N1CC[C@@]2(C1)C[C@@H]([NH2+]C1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455515 569368553 /nfs/dbraw/zinc/36/85/53/569368553.db2.gz ODSHSRYFLRJJFN-BWKNWUBXSA-N 2 2 427.589 4.106 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911161 556375323 /nfs/dbraw/zinc/37/53/23/556375323.db2.gz LDXQQYKCLFPFHV-QFIPXVFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911161 556375325 /nfs/dbraw/zinc/37/53/25/556375325.db2.gz LDXQQYKCLFPFHV-QFIPXVFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911161 556375327 /nfs/dbraw/zinc/37/53/27/556375327.db2.gz LDXQQYKCLFPFHV-QFIPXVFZSA-N 2 2 439.600 4.063 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(C)o2)CCO3)C1 ZINC000011911161 556375328 /nfs/dbraw/zinc/37/53/28/556375328.db2.gz LDXQQYKCLFPFHV-QFIPXVFZSA-N 2 2 439.600 4.063 50 0 IIAALP COCC[N@@H+](Cc1cccc(OC)c1OC)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000055072502 556733428 /nfs/dbraw/zinc/73/34/28/556733428.db2.gz AHVKVBFKKKUFCB-OAQYLSRUSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[N@H+](Cc1cccc(OC)c1OC)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000055072502 556733432 /nfs/dbraw/zinc/73/34/32/556733432.db2.gz AHVKVBFKKKUFCB-OAQYLSRUSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[NH+](Cc1cccc(OC)c1OC)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055072502 556733435 /nfs/dbraw/zinc/73/34/35/556733435.db2.gz AHVKVBFKKKUFCB-OAQYLSRUSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[NH+](Cc1cccc(OC)c1OC)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000055072502 556733436 /nfs/dbraw/zinc/73/34/36/556733436.db2.gz AHVKVBFKKKUFCB-OAQYLSRUSA-N 2 2 438.612 4.032 50 0 IIAALP O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)c1ccccc1 ZINC000023883435 557123767 /nfs/dbraw/zinc/12/37/67/557123767.db2.gz WDPJJLNBXQZAJY-VWLOTQADSA-N 2 2 433.527 4.128 50 0 IIAALP O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068166 557296680 /nfs/dbraw/zinc/29/66/80/557296680.db2.gz IKTVBJKULBEQJP-SANMLTNESA-N 2 2 447.604 4.167 50 0 IIAALP O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000014068166 557296683 /nfs/dbraw/zinc/29/66/83/557296683.db2.gz IKTVBJKULBEQJP-SANMLTNESA-N 2 2 447.604 4.167 50 0 IIAALP CC(C)[NH2+]C1CCN(c2cc(N3CCC([NH2+]C(C)C)CC3)[nH+]c(-c3ccccc3)n2)CC1 ZINC000225539922 557738845 /nfs/dbraw/zinc/73/88/45/557738845.db2.gz QVQUXSGNTBRYBK-UHFFFAOYSA-N 3 2 436.648 4.077 50 0 IIAALP Cn1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH+]c1CC[NH+]1CCCCC1 ZINC000002355351 562927115 /nfs/dbraw/zinc/92/71/15/562927115.db2.gz SDBWRVJCURSACG-UHFFFAOYSA-N 2 2 432.977 4.056 50 0 IIAALP Fc1ccc(C[N@@H+]2CCCC[C@@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606759 569144589 /nfs/dbraw/zinc/14/45/89/569144589.db2.gz LQOJOANRKZWOTH-HSZRJFAPSA-N 2 2 436.531 4.435 50 0 IIAALP Fc1ccc(C[N@H+]2CCCC[C@@H]2c2nc(-c3cccc(C[NH+]4CCOCC4)c3)no2)cc1 ZINC000170606759 569144590 /nfs/dbraw/zinc/14/45/90/569144590.db2.gz LQOJOANRKZWOTH-HSZRJFAPSA-N 2 2 436.531 4.435 50 0 IIAALP CCn1c(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)nc2ccccc21 ZINC000011819401 556361566 /nfs/dbraw/zinc/36/15/66/556361566.db2.gz HCFJMAKPFKTSKE-HXUWFJFHSA-N 2 2 442.567 4.401 50 0 IIAALP CCn1c(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)nc2ccccc21 ZINC000011819401 556361567 /nfs/dbraw/zinc/36/15/67/556361567.db2.gz HCFJMAKPFKTSKE-HXUWFJFHSA-N 2 2 442.567 4.401 50 0 IIAALP O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020102753 556980706 /nfs/dbraw/zinc/98/07/06/556980706.db2.gz SCSDUZKMOMBOEI-RMKNXTFCSA-N 2 2 438.015 4.410 50 0 IIAALP Clc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC[NH+]2CCOCC2)c1 ZINC000024102729 557137529 /nfs/dbraw/zinc/13/75/29/557137529.db2.gz QFDUPRNLZGJHNK-UHFFFAOYSA-N 2 2 433.943 4.485 50 0 IIAALP C[C@@H]1C[C@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377124 556132249 /nfs/dbraw/zinc/13/22/49/556132249.db2.gz RZZYJTLEPWZAAW-AUSIDOKSSA-N 2 2 443.433 4.015 50 0 IIAALP C[C@@H]1C[C@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@H+]1Cc1ccccc1 ZINC000097377124 556132252 /nfs/dbraw/zinc/13/22/52/556132252.db2.gz RZZYJTLEPWZAAW-AUSIDOKSSA-N 2 2 443.433 4.015 50 0 IIAALP Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH+]c2N(C)C)CCC4)cc1 ZINC000012025787 556387838 /nfs/dbraw/zinc/38/78/38/556387838.db2.gz ZZPVJQSROJMISD-UHFFFAOYSA-N 2 2 430.596 4.302 50 0 IIAALP Clc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2NCC[NH+]1CCOCC1 ZINC000021798072 556815679 /nfs/dbraw/zinc/81/56/79/556815679.db2.gz LYPICRLTPXBDQD-UHFFFAOYSA-N 2 2 433.943 4.485 50 0 IIAALP CC[C@H](C)[N@H+](CCNC(=O)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1)Cc1cccs1 ZINC000033071078 556851576 /nfs/dbraw/zinc/85/15/76/556851576.db2.gz HUMQFLCFRVQWKL-SFHVURJKSA-N 2 2 439.629 4.258 50 0 IIAALP CC[C@H](C)[N@@H+](CCNC(=O)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1)Cc1cccs1 ZINC000033071078 556851579 /nfs/dbraw/zinc/85/15/79/556851579.db2.gz HUMQFLCFRVQWKL-SFHVURJKSA-N 2 2 439.629 4.258 50 0 IIAALP O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020100370 556979987 /nfs/dbraw/zinc/97/99/87/556979987.db2.gz IVWUMBIZRNREDD-WEVVVXLNSA-N 2 2 438.015 4.410 50 0 IIAALP C[C@@H]1C[N@@H+](Cc2ccccc2NC(=O)NCc2[nH+]ccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051642 569323413 /nfs/dbraw/zinc/32/34/13/569323413.db2.gz QQLKWDINHJNPFF-OYRHEFFESA-N 2 2 447.583 4.057 50 0 IIAALP C[C@@H]1C[N@H+](Cc2ccccc2NC(=O)NCc2[nH+]ccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051642 569323415 /nfs/dbraw/zinc/32/34/15/569323415.db2.gz QQLKWDINHJNPFF-OYRHEFFESA-N 2 2 447.583 4.057 50 0 IIAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccoc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000096281975 569390219 /nfs/dbraw/zinc/39/02/19/569390219.db2.gz IEPHEJITWUGHRK-UHFFFAOYSA-N 2 2 439.579 4.465 50 0 IIAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccoc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000096281975 569390220 /nfs/dbraw/zinc/39/02/20/569390220.db2.gz IEPHEJITWUGHRK-UHFFFAOYSA-N 2 2 439.579 4.465 50 0 IIAALP Brc1ccccc1C[NH+]1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000022135431 518223585 /nfs/dbraw/zinc/22/35/85/518223585.db2.gz REKOEVOMKJJQFM-UHFFFAOYSA-N 2 2 428.418 4.231 50 0 IIAALP CCC[NH+]1CCC([N@@H+]2CCOc3c(cc(-c4ccc(OC)c(OC)c4)cc3OC)C2)CC1 ZINC000012281503 519844545 /nfs/dbraw/zinc/84/45/45/519844545.db2.gz KJKFSWHABHXZPZ-UHFFFAOYSA-N 2 2 440.584 4.448 50 0 IIAALP CCC[NH+]1CCC([N@H+]2CCOc3c(cc(-c4ccc(OC)c(OC)c4)cc3OC)C2)CC1 ZINC000012281503 519844546 /nfs/dbraw/zinc/84/45/46/519844546.db2.gz KJKFSWHABHXZPZ-UHFFFAOYSA-N 2 2 440.584 4.448 50 0 IIAALP CC[NH+]1CCN(c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@H+](CC)CC4)cc2)CC1 ZINC000012515899 521699157 /nfs/dbraw/zinc/69/91/57/521699157.db2.gz UQQSDWCKEDSXPC-UHFFFAOYSA-N 2 2 443.595 4.007 50 0 IIAALP CC[NH+]1CCN(c2ccc(NC(=O)c3c4ccccc4nc4c3C[N@@H+](CC)CC4)cc2)CC1 ZINC000012515899 521699160 /nfs/dbraw/zinc/69/91/60/521699160.db2.gz UQQSDWCKEDSXPC-UHFFFAOYSA-N 2 2 443.595 4.007 50 0 IIAALP CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011665827 556345988 /nfs/dbraw/zinc/34/59/88/556345988.db2.gz RNVSNIUHMQLFNB-HHHXNRCGSA-N 2 2 435.612 4.324 50 0 IIAALP CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@H+](C2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000011665827 556345991 /nfs/dbraw/zinc/34/59/91/556345991.db2.gz RNVSNIUHMQLFNB-HHHXNRCGSA-N 2 2 435.612 4.324 50 0 IIAALP COc1ccc(C(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229318 556718178 /nfs/dbraw/zinc/71/81/78/556718178.db2.gz QORUNDRZDQDJBS-JOCHJYFZSA-N 2 2 436.596 4.306 50 0 IIAALP COc1ccc(C(=O)[C@@H]2CCC[N@H+](C3CC[NH+](CCc4ccccc4)CC3)C2)c(OC)c1 ZINC000019229318 556718182 /nfs/dbraw/zinc/71/81/82/556718182.db2.gz QORUNDRZDQDJBS-JOCHJYFZSA-N 2 2 436.596 4.306 50 0 IIAALP COCC[N@@H+](Cc1cccc(OC)c1OC)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000055072497 556733570 /nfs/dbraw/zinc/73/35/70/556733570.db2.gz AHVKVBFKKKUFCB-NRFANRHFSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[N@H+](Cc1cccc(OC)c1OC)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000055072497 556733571 /nfs/dbraw/zinc/73/35/71/556733571.db2.gz AHVKVBFKKKUFCB-NRFANRHFSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[NH+](Cc1cccc(OC)c1OC)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055072497 556733574 /nfs/dbraw/zinc/73/35/74/556733574.db2.gz AHVKVBFKKKUFCB-NRFANRHFSA-N 2 2 438.612 4.032 50 0 IIAALP COCC[NH+](Cc1cccc(OC)c1OC)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000055072497 556733576 /nfs/dbraw/zinc/73/35/76/556733576.db2.gz AHVKVBFKKKUFCB-NRFANRHFSA-N 2 2 438.612 4.032 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3)cn2c1 ZINC000025072957 557194544 /nfs/dbraw/zinc/19/45/44/557194544.db2.gz DDMZWKXHUMTOSB-UHFFFAOYSA-N 2 2 440.547 4.180 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)NC[C@@H](c4ccccc4)[NH+](C)C)cc3)cn2c1 ZINC000011595233 557206884 /nfs/dbraw/zinc/20/68/84/557206884.db2.gz GNWLMOQYTZEVPK-DEOSSOPVSA-N 2 2 428.536 4.254 50 0 IIAALP CCOC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc(C[NH+](C)C)c1-c1ccccc1 ZINC000004070977 562941426 /nfs/dbraw/zinc/94/14/26/562941426.db2.gz ZABIMHRWORHDFC-UHFFFAOYSA-N 2 2 429.586 4.078 50 0 IIAALP CCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(CCn2cc[nH+]c2C)n3C)cc1 ZINC000009410494 569531364 /nfs/dbraw/zinc/53/13/64/569531364.db2.gz AQWGGXVEUBYIKC-UHFFFAOYSA-N 2 2 444.539 4.312 50 0 IIAALP CC[N@@H+](Cc1cnn(-c2cccc(Cl)c2)c1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000012717758 521436236 /nfs/dbraw/zinc/43/62/36/521436236.db2.gz JNJJFXXIQFDIAN-UHFFFAOYSA-N 3 2 430.040 4.154 50 0 IIAALP CC[N@H+](Cc1cnn(-c2cccc(Cl)c2)c1)CC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000012717758 521436249 /nfs/dbraw/zinc/43/62/49/521436249.db2.gz JNJJFXXIQFDIAN-UHFFFAOYSA-N 3 2 430.040 4.154 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccsc2)CCO3)C1 ZINC000012001482 556385874 /nfs/dbraw/zinc/38/58/74/556385874.db2.gz KFBHKTZFZDYYFR-QFIPXVFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccsc2)CCO3)C1 ZINC000012001482 556385876 /nfs/dbraw/zinc/38/58/76/556385876.db2.gz KFBHKTZFZDYYFR-QFIPXVFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccsc2)CCO3)C1 ZINC000012001482 556385877 /nfs/dbraw/zinc/38/58/77/556385877.db2.gz KFBHKTZFZDYYFR-QFIPXVFZSA-N 2 2 441.641 4.223 50 0 IIAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccsc2)CCO3)C1 ZINC000012001482 556385879 /nfs/dbraw/zinc/38/58/79/556385879.db2.gz KFBHKTZFZDYYFR-QFIPXVFZSA-N 2 2 441.641 4.223 50 0 IIAALP COc1ccc(CC[N@@H+]2CCC[C@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053816 556393220 /nfs/dbraw/zinc/39/32/20/556393220.db2.gz LGCBWDTYSGZZTR-OAQYLSRUSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[N@H+]2CCC[C@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053816 556393221 /nfs/dbraw/zinc/39/32/21/556393221.db2.gz LGCBWDTYSGZZTR-OAQYLSRUSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[NH+]2CCC[C@H](C[N@H+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053816 556393222 /nfs/dbraw/zinc/39/32/22/556393222.db2.gz LGCBWDTYSGZZTR-OAQYLSRUSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[NH+]2CCC[C@H](C[N@@H+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053816 556393223 /nfs/dbraw/zinc/39/32/23/556393223.db2.gz LGCBWDTYSGZZTR-OAQYLSRUSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[N@@H+]2CCC[C@@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053813 556393235 /nfs/dbraw/zinc/39/32/35/556393235.db2.gz LGCBWDTYSGZZTR-NRFANRHFSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[N@H+]2CCC[C@@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053813 556393236 /nfs/dbraw/zinc/39/32/36/556393236.db2.gz LGCBWDTYSGZZTR-NRFANRHFSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[NH+]2CCC[C@@H](C[N@H+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053813 556393237 /nfs/dbraw/zinc/39/32/37/556393237.db2.gz LGCBWDTYSGZZTR-NRFANRHFSA-N 2 2 442.600 4.108 50 0 IIAALP COc1ccc(CC[NH+]2CCC[C@@H](C[N@@H+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 ZINC000012053813 556393238 /nfs/dbraw/zinc/39/32/38/556393238.db2.gz LGCBWDTYSGZZTR-NRFANRHFSA-N 2 2 442.600 4.108 50 0 IIAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013566316 556519179 /nfs/dbraw/zinc/51/91/79/556519179.db2.gz SMIMVFAENBZAIU-UHFFFAOYSA-N 2 2 439.383 4.393 50 0 IIAALP O=C(CC[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019110759 556699959 /nfs/dbraw/zinc/69/99/59/556699959.db2.gz FWAIJFONBIQHCY-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019110759 556699962 /nfs/dbraw/zinc/69/99/62/556699962.db2.gz FWAIJFONBIQHCY-FQEVSTJZSA-N 2 2 426.992 4.076 50 0 IIAALP Cc1ccc(C)n1-c1ccc[nH+]c1N1CCC(C(=O)N2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000033034507 556716816 /nfs/dbraw/zinc/71/68/16/556716816.db2.gz IIONKCIUBGJSFM-UHFFFAOYSA-N 2 2 449.643 4.182 50 0 IIAALP O=C(Cn1ccc2c1cc[nH+]c2SCc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033298616 557074524 /nfs/dbraw/zinc/07/45/24/557074524.db2.gz NJNDTTRYXDZVTF-UHFFFAOYSA-N 2 2 443.576 4.072 50 0 IIAALP CC[NH+](CC)[C@H](CN1CC[NH+](C[C@@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316552 557198503 /nfs/dbraw/zinc/19/85/03/557198503.db2.gz OLQANDAZOREQMH-CJFMBICVSA-N 2 2 441.591 4.051 50 0 IIAALP Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)c1 ZINC000036340295 569078651 /nfs/dbraw/zinc/07/86/51/569078651.db2.gz HGNQYBXJEWPBFX-SANMLTNESA-N 2 2 444.623 4.027 50 0 IIAALP COc1cccc(C[N@@H+]2CCC[C@@]3(CC[NH+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068491 569481938 /nfs/dbraw/zinc/48/19/38/569481938.db2.gz ZJWZURQEODWPDR-HHHXNRCGSA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[N@H+]2CCC[C@@]3(CC[NH+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068491 569481939 /nfs/dbraw/zinc/48/19/39/569481939.db2.gz ZJWZURQEODWPDR-HHHXNRCGSA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[NH+]2CCC[C@@]3(CC[N@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068491 569481940 /nfs/dbraw/zinc/48/19/40/569481940.db2.gz ZJWZURQEODWPDR-HHHXNRCGSA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[NH+]2CCC[C@@]3(CC[N@@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068491 569481941 /nfs/dbraw/zinc/48/19/41/569481941.db2.gz ZJWZURQEODWPDR-HHHXNRCGSA-N 2 2 446.595 4.378 50 0 IIAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](CCOc4ccccc4)CC3)CC2)c1 ZINC000245020851 569496982 /nfs/dbraw/zinc/49/69/82/569496982.db2.gz MKEUGGVYUPLJKE-UHFFFAOYSA-N 2 2 433.518 4.371 50 0 IIAALP CC(C)[NH+](CCn1c(SCc2cn3ccccc3[nH+]2)nc2ccccc2c1=O)C(C)C ZINC000009378258 569527582 /nfs/dbraw/zinc/52/75/82/569527582.db2.gz ZLPFOLYCNADIEA-UHFFFAOYSA-N 2 2 435.597 4.455 50 0 IIAALP CC[NH+](CC)CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160174 520668688 /nfs/dbraw/zinc/66/86/88/520668688.db2.gz YIBZSDSQZRLKBD-UHFFFAOYSA-N 2 2 447.627 4.067 50 0 IIAALP COc1cc(C[NH+]2CCN(CC[NH+]3CCCC3)CC2)ccc1OCc1ccc(Cl)cc1 ZINC000022921133 556340507 /nfs/dbraw/zinc/34/05/07/556340507.db2.gz HULWWSLRUVNGML-UHFFFAOYSA-N 2 2 444.019 4.141 50 0 IIAALP CCn1c(C[N@@H+]2CCC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)nc2ccccc21 ZINC000011819402 556361422 /nfs/dbraw/zinc/36/14/22/556361422.db2.gz HCFJMAKPFKTSKE-FQEVSTJZSA-N 2 2 442.567 4.401 50 0 IIAALP CCn1c(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4C)cc3)C2)nc2ccccc21 ZINC000011819402 556361426 /nfs/dbraw/zinc/36/14/26/556361426.db2.gz HCFJMAKPFKTSKE-FQEVSTJZSA-N 2 2 442.567 4.401 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccncc1)C(C)C ZINC000034836817 556583678 /nfs/dbraw/zinc/58/36/78/556583678.db2.gz HVMJZXLIADVIAJ-UHFFFAOYSA-N 2 2 446.643 4.382 50 0 IIAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccncc1)C(C)C ZINC000034836817 556583681 /nfs/dbraw/zinc/58/36/81/556583681.db2.gz HVMJZXLIADVIAJ-UHFFFAOYSA-N 2 2 446.643 4.382 50 0 IIAALP Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)cc1 ZINC000023882911 557123428 /nfs/dbraw/zinc/12/34/28/557123428.db2.gz BSASNSHPHOUDSK-SANMLTNESA-N 2 2 429.564 4.297 50 0 IIAALP OC1(c2ccc(Br)cc2)CC[NH+](C2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000000757885 562919142 /nfs/dbraw/zinc/91/91/42/562919142.db2.gz NJDHWGMGGLCFRC-UHFFFAOYSA-N 2 2 429.402 4.397 50 0 IIAALP Cc1cc(N(C)Cc2ccccc2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000096279822 569389457 /nfs/dbraw/zinc/38/94/57/569389457.db2.gz OUALFTKGWIQNMQ-UHFFFAOYSA-N 2 2 449.624 4.005 50 0 IIAALP COc1cccc(C[N@@H+]2CCC[C@]3(CC[NH+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068492 569481955 /nfs/dbraw/zinc/48/19/55/569481955.db2.gz ZJWZURQEODWPDR-MHZLTWQESA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[N@H+]2CCC[C@]3(CC[NH+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068492 569481956 /nfs/dbraw/zinc/48/19/56/569481956.db2.gz ZJWZURQEODWPDR-MHZLTWQESA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[NH+]2CCC[C@]3(CC[N@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068492 569481957 /nfs/dbraw/zinc/48/19/57/569481957.db2.gz ZJWZURQEODWPDR-MHZLTWQESA-N 2 2 446.595 4.378 50 0 IIAALP COc1cccc(C[NH+]2CCC[C@]3(CC[N@@H+](Cc4cccn4-c4ccccn4)C3)C2)c1OC ZINC000015068492 569481958 /nfs/dbraw/zinc/48/19/58/569481958.db2.gz ZJWZURQEODWPDR-MHZLTWQESA-N 2 2 446.595 4.378 50 0 IIAALP COc1cc(C[N@H+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012596569 522356049 /nfs/dbraw/zinc/35/60/49/522356049.db2.gz SYKPBVOTYVCDMH-JOCHJYFZSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(C[N@@H+](C)Cc2csc(C)n2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012596569 522356063 /nfs/dbraw/zinc/35/60/63/522356063.db2.gz SYKPBVOTYVCDMH-JOCHJYFZSA-N 2 2 447.645 4.098 50 0 IIAALP COc1cc(OC)c(OC)cc1C[N@H+](C)C[C@@H]1CCC[NH+](CCc2ccccc2F)C1 ZINC000011843239 556366386 /nfs/dbraw/zinc/36/63/86/556366386.db2.gz OKCRNVPJYIMWSF-IBGZPJMESA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[N@@H+](C)C[C@@H]1CCC[NH+](CCc2ccccc2F)C1 ZINC000011843239 556366388 /nfs/dbraw/zinc/36/63/88/556366388.db2.gz OKCRNVPJYIMWSF-IBGZPJMESA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[NH+](C)C[C@@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000011843239 556366391 /nfs/dbraw/zinc/36/63/91/556366391.db2.gz OKCRNVPJYIMWSF-IBGZPJMESA-N 2 2 430.564 4.238 50 0 IIAALP COc1cc(OC)c(OC)cc1C[NH+](C)C[C@@H]1CCC[N@@H+](CCc2ccccc2F)C1 ZINC000011843239 556366392 /nfs/dbraw/zinc/36/63/92/556366392.db2.gz OKCRNVPJYIMWSF-IBGZPJMESA-N 2 2 430.564 4.238 50 0 IIAALP O=C(Nc1ccc(F)cc1)[C@H]([NH2+]Cc1ccccc1C[NH+]1CCOCC1)c1ccccc1 ZINC000013165246 556498328 /nfs/dbraw/zinc/49/83/28/556498328.db2.gz WDPJJLNBXQZAJY-RUZDIDTESA-N 2 2 433.527 4.128 50 0 IIAALP CC[NH+](CC)CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000021159869 520667977 /nfs/dbraw/zinc/66/79/77/520667977.db2.gz HICCXKVLXZEVPN-UHFFFAOYSA-N 2 2 447.627 4.067 50 0 IIAALP CC[N@@H+]1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2c(OC)cccc2OC)C[C@@]1(C)CO ZINC000012760764 521730262 /nfs/dbraw/zinc/73/02/62/521730262.db2.gz MNNQNCHEJVAVJS-DKLXNKCPSA-N 2 2 432.992 4.281 50 0 IIAALP CC[N@H+]1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2c(OC)cccc2OC)C[C@@]1(C)CO ZINC000012760764 521730263 /nfs/dbraw/zinc/73/02/63/521730263.db2.gz MNNQNCHEJVAVJS-DKLXNKCPSA-N 2 2 432.992 4.281 50 0 IIAALP Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246619 527456848 /nfs/dbraw/zinc/45/68/48/527456848.db2.gz YODDBIWSIATSSP-ZCYQVOJMSA-N 2 2 444.579 4.500 50 0 IIAALP Cn1cc[nH+]c1[C@@H]1CCCCN1C(=O)CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012246619 527456853 /nfs/dbraw/zinc/45/68/53/527456853.db2.gz YODDBIWSIATSSP-ZCYQVOJMSA-N 2 2 444.579 4.500 50 0 IIAALP Cc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 ZINC000011909068 556374272 /nfs/dbraw/zinc/37/42/72/556374272.db2.gz MKOZLPWZEOUZDC-UHFFFAOYSA-N 2 2 435.543 4.444 50 0 IIAALP Cc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 ZINC000011909068 556374277 /nfs/dbraw/zinc/37/42/77/556374277.db2.gz MKOZLPWZEOUZDC-UHFFFAOYSA-N 2 2 435.543 4.444 50 0 IIAALP COc1ccc(C[NH+]2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)c(OC)c1OC ZINC000029843865 556484271 /nfs/dbraw/zinc/48/42/71/556484271.db2.gz RCCREXDDBCTOAN-UHFFFAOYSA-N 2 2 427.932 4.236 50 0 IIAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccc(C)o1 ZINC000034836773 556583472 /nfs/dbraw/zinc/58/34/72/556583472.db2.gz KZVWSSKPBOYUEU-UHFFFAOYSA-N 2 2 435.616 4.418 50 0 IIAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccc(C)o1 ZINC000034836773 556583474 /nfs/dbraw/zinc/58/34/74/556583474.db2.gz KZVWSSKPBOYUEU-UHFFFAOYSA-N 2 2 435.616 4.418 50 0 IIAALP Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)C2)cc1 ZINC000033070893 556851000 /nfs/dbraw/zinc/85/10/00/556851000.db2.gz KSOSGHVHPJEUBA-QFIPXVFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)C2)cc1 ZINC000033070893 556851003 /nfs/dbraw/zinc/85/10/03/556851003.db2.gz KSOSGHVHPJEUBA-QFIPXVFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)C2)cc1 ZINC000033070893 556851007 /nfs/dbraw/zinc/85/10/07/556851007.db2.gz KSOSGHVHPJEUBA-QFIPXVFZSA-N 2 2 445.611 4.034 50 0 IIAALP Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)C2)cc1 ZINC000033070893 556851012 /nfs/dbraw/zinc/85/10/12/556851012.db2.gz KSOSGHVHPJEUBA-QFIPXVFZSA-N 2 2 445.611 4.034 50 0 IIAALP Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH+]2CCOCC2)cc1 ZINC000019832392 556927446 /nfs/dbraw/zinc/92/74/46/556927446.db2.gz PMTANRWPSSFWQC-UHFFFAOYSA-N 2 2 439.357 4.441 50 0 IIAALP Cc1c(C[NH2+][C@@H]2CCC[N@@H+](Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234703 557001932 /nfs/dbraw/zinc/00/19/32/557001932.db2.gz GWRHBECGUVLAJA-RUZDIDTESA-N 2 2 446.639 4.437 50 0 IIAALP Cc1c(C[NH2+][C@@H]2CCC[N@H+](Cc3ccc(CC(C)C)cc3)C2)c(=O)n(-c2ccccc2)n1C ZINC000020234703 557001934 /nfs/dbraw/zinc/00/19/34/557001934.db2.gz GWRHBECGUVLAJA-RUZDIDTESA-N 2 2 446.639 4.437 50 0 IIAALP C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1 ZINC000033298588 557330641 /nfs/dbraw/zinc/33/06/41/557330641.db2.gz PTQQEZGBJTZVQF-GOSISDBHSA-N 2 2 440.588 4.458 50 0 IIAALP C[C@@H]1CCCC[N@H+]1CCNC(=O)Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1 ZINC000033298588 557330643 /nfs/dbraw/zinc/33/06/43/557330643.db2.gz PTQQEZGBJTZVQF-GOSISDBHSA-N 2 2 440.588 4.458 50 0 IIAALP C[C@H]1C[NH+](Cc2ccccc2NC(=O)NCc2[nH+]ccn2CCc2ccccc2)C[C@H](C)O1 ZINC000079051649 569323336 /nfs/dbraw/zinc/32/33/36/569323336.db2.gz QQLKWDINHJNPFF-SFTDATJTSA-N 2 2 447.583 4.057 50 0 IIAALP CC(C)(C)C[NH+]1CCC(Oc2ccc(C(=O)NCCCn3cc[nH+]c3)cc2Cl)CC1 ZINC000012299197 518662365 /nfs/dbraw/zinc/66/23/65/518662365.db2.gz MMWFHMASBZKGJK-UHFFFAOYSA-N 2 2 432.996 4.246 50 0 IIAALP CCC(CC)C(=O)N1CCC[C@H](COc2cccc(C[N@H+](C)C3CC[NH+](C)CC3)c2)C1 ZINC000012191058 521491118 /nfs/dbraw/zinc/49/11/18/521491118.db2.gz CYLJGSKDLIMKPK-QFIPXVFZSA-N 2 2 429.649 4.266 50 0 IIAALP CCC(CC)C(=O)N1CCC[C@H](COc2cccc(C[N@@H+](C)C3CC[NH+](C)CC3)c2)C1 ZINC000012191058 521491126 /nfs/dbraw/zinc/49/11/26/521491126.db2.gz CYLJGSKDLIMKPK-QFIPXVFZSA-N 2 2 429.649 4.266 50 0 IIAALP CCn1cc[nH+]c1CN(C)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000011935423 556378265 /nfs/dbraw/zinc/37/82/65/556378265.db2.gz YKDIOQGZPRRANT-UHFFFAOYSA-N 2 2 446.595 4.261 50 0 IIAALP O=C(CC[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019110762 556700027 /nfs/dbraw/zinc/70/00/27/556700027.db2.gz FWAIJFONBIQHCY-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP O=C(CC[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019110762 556700031 /nfs/dbraw/zinc/70/00/31/556700031.db2.gz FWAIJFONBIQHCY-HXUWFJFHSA-N 2 2 426.992 4.076 50 0 IIAALP CCC[NH+]1CCC([N@@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000019223722 556716244 /nfs/dbraw/zinc/71/62/44/556716244.db2.gz FAMIDDLPGCYQGT-QHCPKHFHSA-N 2 2 438.582 4.166 50 0 IIAALP CCC[NH+]1CCC([N@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000019223722 556716246 /nfs/dbraw/zinc/71/62/46/556716246.db2.gz FAMIDDLPGCYQGT-QHCPKHFHSA-N 2 2 438.582 4.166 50 0 IIAALP Brc1ccc(-c2cn3c4ccccc4n(CC[NH+]4CCOCC4)c3[nH+]2)cc1 ZINC000020134566 556988100 /nfs/dbraw/zinc/98/81/00/556988100.db2.gz IBGVCSCPDAIATE-UHFFFAOYSA-N 2 2 425.330 4.051 50 0 IIAALP O[C@]1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000085898408 557219943 /nfs/dbraw/zinc/21/99/43/557219943.db2.gz LBWDAHMLEQZIJM-XTEPFMGCSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP O[C@]1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@H]4CCC2)C[NH+]2CCC1CC2 ZINC000085898408 557219949 /nfs/dbraw/zinc/21/99/49/557219949.db2.gz LBWDAHMLEQZIJM-XTEPFMGCSA-N 2 2 427.592 4.448 50 0 biogenic IIAALP COCc1cc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072627 557526924 /nfs/dbraw/zinc/52/69/24/557526924.db2.gz ZHVHOCHPBYTTJM-AREMUKBSSA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[N@H+]2CC[C@]3(C2)CCC[NH+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072627 557526928 /nfs/dbraw/zinc/52/69/28/557526928.db2.gz ZHVHOCHPBYTTJM-AREMUKBSSA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[NH+]2CC[C@]3(C2)CCC[N@H+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072627 557526932 /nfs/dbraw/zinc/52/69/32/557526932.db2.gz ZHVHOCHPBYTTJM-AREMUKBSSA-N 2 2 442.575 4.477 50 0 IIAALP COCc1cc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](Cc2cc(OC)ccc2F)C3)ccc1OC ZINC000012072627 557526935 /nfs/dbraw/zinc/52/69/35/557526935.db2.gz ZHVHOCHPBYTTJM-AREMUKBSSA-N 2 2 442.575 4.477 50 0 IIAALP Cc1cccc2[nH]c(C[N@@H+](C)Cc3cccc(OC[C@@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537541 568877070 /nfs/dbraw/zinc/87/70/70/568877070.db2.gz PSCSLHSPMBDSSY-QFIPXVFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2[nH]c(C[N@H+](C)Cc3cccc(OC[C@@H](O)C[NH+]4CCCCCC4)c3)nc21 ZINC000053537541 568877073 /nfs/dbraw/zinc/87/70/73/568877073.db2.gz PSCSLHSPMBDSSY-QFIPXVFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2nc(C[N@@H+](C)Cc3cccc(OC[C@@H](O)C[NH+]4CCCCCC4)c3)[nH]c21 ZINC000053537541 568877076 /nfs/dbraw/zinc/87/70/76/568877076.db2.gz PSCSLHSPMBDSSY-QFIPXVFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1cccc2nc(C[N@H+](C)Cc3cccc(OC[C@@H](O)C[NH+]4CCCCCC4)c3)[nH]c21 ZINC000053537541 568877077 /nfs/dbraw/zinc/87/70/77/568877077.db2.gz PSCSLHSPMBDSSY-QFIPXVFZSA-N 2 2 436.600 4.119 50 0 IIAALP Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)c1 ZINC000036340294 569078643 /nfs/dbraw/zinc/07/86/43/569078643.db2.gz HGNQYBXJEWPBFX-AREMUKBSSA-N 2 2 444.623 4.027 50 0 IIAALP CC[NH+](CC)CCOCC[N@H+](Cc1nnc(-c2ccccc2F)o1)Cc1ccccc1 ZINC000096010190 569379570 /nfs/dbraw/zinc/37/95/70/569379570.db2.gz TZZLRPXZQRPLKH-UHFFFAOYSA-N 2 2 426.536 4.236 50 0 IIAALP CC[NH+](CC)CCOCC[N@@H+](Cc1nnc(-c2ccccc2F)o1)Cc1ccccc1 ZINC000096010190 569379571 /nfs/dbraw/zinc/37/95/71/569379571.db2.gz TZZLRPXZQRPLKH-UHFFFAOYSA-N 2 2 426.536 4.236 50 0 IIAALP Cn1cc(C[NH+]2CCC([NH+]3CCOCC3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000091691018 527197367 /nfs/dbraw/zinc/19/73/67/527197367.db2.gz LCFXLUBLFHSLNN-UHFFFAOYSA-N 2 2 432.568 4.176 50 0 IIAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000012300317 527375876 /nfs/dbraw/zinc/37/58/76/527375876.db2.gz VLVTZNAPYXPVSM-QGZVFWFLSA-N 2 2 432.503 4.047 50 0 IIAALP Cc1[nH+]ccn1-c1ccc(NC(=O)[C@@H]2CCC[N@@H+](Cc3nc4cc(F)ccc4[nH]3)C2)cc1 ZINC000012300317 527375884 /nfs/dbraw/zinc/37/58/84/527375884.db2.gz VLVTZNAPYXPVSM-QGZVFWFLSA-N 2 2 432.503 4.047 50 0 IIAALP C[C@H]1C[C@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000097377125 556132144 /nfs/dbraw/zinc/13/21/44/556132144.db2.gz RZZYJTLEPWZAAW-WMZHIEFXSA-N 2 2 443.433 4.015 50 0 IIAALP C[C@H]1C[C@H]([NH+]2CCN(Cc3ccc(Br)cn3)CC2)CC[N@H+]1Cc1ccccc1 ZINC000097377125 556132147 /nfs/dbraw/zinc/13/21/47/556132147.db2.gz RZZYJTLEPWZAAW-WMZHIEFXSA-N 2 2 443.433 4.015 50 0 IIAALP COc1ccc(C[N@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698552 556346833 /nfs/dbraw/zinc/34/68/33/556346833.db2.gz RXAMPQMIJXZLCC-HXUWFJFHSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698552 556346838 /nfs/dbraw/zinc/34/68/38/556346838.db2.gz RXAMPQMIJXZLCC-HXUWFJFHSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698552 556346839 /nfs/dbraw/zinc/34/68/39/556346839.db2.gz RXAMPQMIJXZLCC-HXUWFJFHSA-N 2 2 430.564 4.238 50 0 IIAALP COc1ccc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3ccc(F)cc3)C2)c(OC)c1OC ZINC000011698552 556346844 /nfs/dbraw/zinc/34/68/44/556346844.db2.gz RXAMPQMIJXZLCC-HXUWFJFHSA-N 2 2 430.564 4.238 50 0 IIAALP CCC[NH+]1CCC([N@@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000019223719 556716156 /nfs/dbraw/zinc/71/61/56/556716156.db2.gz FAMIDDLPGCYQGT-HSZRJFAPSA-N 2 2 438.582 4.166 50 0 IIAALP CCC[NH+]1CCC([N@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000019223719 556716158 /nfs/dbraw/zinc/71/61/58/556716158.db2.gz FAMIDDLPGCYQGT-HSZRJFAPSA-N 2 2 438.582 4.166 50 0 IIAALP COC1CC[NH+](Cc2ccc(C(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)cc2)CC1 ZINC000040153416 569493632 /nfs/dbraw/zinc/49/36/32/569493632.db2.gz GCUALQZLGJWJPA-UHFFFAOYSA-N 2 2 442.629 4.238 50 0 IIAALP CC(C)[NH+]1CCC([N@@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000020777439 519670299 /nfs/dbraw/zinc/67/02/99/519670299.db2.gz WHNYRJMWXVIQHO-HSZRJFAPSA-N 2 2 438.582 4.165 50 0 IIAALP CC(C)[NH+]1CCC([N@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)CC1 ZINC000020777439 519670301 /nfs/dbraw/zinc/67/03/01/519670301.db2.gz WHNYRJMWXVIQHO-HSZRJFAPSA-N 2 2 438.582 4.165 50 0 IIAALP COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2NCCC[NH+]1CCOCC1 ZINC000021798189 524304906 /nfs/dbraw/zinc/30/49/06/524304906.db2.gz XOCMYSGUTDAEJN-UHFFFAOYSA-N 2 2 443.551 4.230 50 0 IIAALP Cc1ccc(C)c(-n2cc(C[NH+]3CCC([NH+]4CCOCC4)CC3)c(-c3ccccc3)n2)c1 ZINC000012442242 526257319 /nfs/dbraw/zinc/25/73/19/526257319.db2.gz VUBCSBZCBUHACT-UHFFFAOYSA-N 2 2 430.596 4.453 50 0 IIAALP Cc1c[nH]c(CN(C)C(=O)c2cccc(OC3CC[NH+](CCc4ccccc4)CC3)c2)[nH+]1 ZINC000011935558 556378364 /nfs/dbraw/zinc/37/83/64/556378364.db2.gz AOQRPTJSFUSIKB-UHFFFAOYSA-N 2 2 432.568 4.076 50 0 IIAALP CC[NH+](CC)[C@@H](CN1CC[NH+](C[C@@H](C)C(=O)c2ccc(O)cc2)CC1)c1ccc(F)cc1 ZINC000096316551 557198455 /nfs/dbraw/zinc/19/84/55/557198455.db2.gz OLQANDAZOREQMH-NLFFAJNJSA-N 2 2 441.591 4.051 50 0 IIAALP Cc1ccc2[nH+]c(COc3ccc(C(=O)NC[C@H](c4ccccc4)[NH+](C)C)cc3)cn2c1 ZINC000011595236 557206834 /nfs/dbraw/zinc/20/68/34/557206834.db2.gz GNWLMOQYTZEVPK-XMMPIXPASA-N 2 2 428.536 4.254 50 0 IIAALP Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073578 568946464 /nfs/dbraw/zinc/94/64/64/568946464.db2.gz FNTSLLJGFZYNRN-NRFANRHFSA-N 2 2 434.584 4.346 50 0 IIAALP Cc1ccc(C[N@H+](Cc2nc(C(=O)NCC[NH+](C)C)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073578 568946466 /nfs/dbraw/zinc/94/64/66/568946466.db2.gz FNTSLLJGFZYNRN-NRFANRHFSA-N 2 2 434.584 4.346 50 0 IIAALP CC(C)(C)OC(=O)N1CC[C@]2(C1)C[C@@H]([NH2+]C1CC[NH+](C3CC3)CC1)c1ccccc1O2 ZINC000095455516 569368509 /nfs/dbraw/zinc/36/85/09/569368509.db2.gz ODSHSRYFLRJJFN-PXDATVDWSA-N 2 2 427.589 4.106 50 0 IIAALP CC[NH+](CC)CCC[NH2+][C@@H](C)C(=O)N1c2ccc(Cl)cc2NC(=O)c2ccccc21 ZINC000096562097 569401082 /nfs/dbraw/zinc/40/10/82/569401082.db2.gz CEWPUJLDWOJZPB-INIZCTEOSA-N 2 2 428.964 4.280 50 0 IIAALP