smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N@H+](C)CCCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000009731729 520401456 /nfs/dbraw/zinc/40/14/56/520401456.db2.gz OKORSONWISOPPX-UHFFFAOYSA-N 2 0 461.050 4.754 50 0 JJAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000046055814 521634936 /nfs/dbraw/zinc/63/49/36/521634936.db2.gz KWEQVAZZUOHLTA-HHHXNRCGSA-N 2 0 472.677 4.811 50 0 JJAARP C[C@@H](c1cccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCC[NH+](C)C ZINC000014879330 526142686 /nfs/dbraw/zinc/14/26/86/526142686.db2.gz MJOLEKBPBPXRPG-FQEVSTJZSA-N 2 0 451.636 4.665 50 0 JJAARP Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000014992735 527691393 /nfs/dbraw/zinc/69/13/93/527691393.db2.gz VUWFWSKUSYTAIS-MHZLTWQESA-N 2 0 450.602 4.529 50 0 JJAARP Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000014981081 527692226 /nfs/dbraw/zinc/69/22/26/527692226.db2.gz OXDBPCGRFCAMRX-AREMUKBSSA-N 2 0 478.612 4.552 50 0 JJAARP Cc1ccc([C@H](C)CC[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)o1 ZINC000012039595 555892356 /nfs/dbraw/zinc/89/23/56/555892356.db2.gz TZMJRXYFZNDVQP-JOCHJYFZSA-N 2 0 475.633 4.855 50 0 JJAARP CCn1nc(C)c(C[NH+]2CCC([C@@H](Cc3ccccc3)[N@H+](CCOC)Cc3ccccn3)CC2)c1C ZINC000012242907 555945838 /nfs/dbraw/zinc/94/58/38/555945838.db2.gz XGOVSWMNPHYVGB-SSEXGKCCSA-N 2 0 489.708 4.887 50 0 JJAARP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000025781619 556234009 /nfs/dbraw/zinc/23/40/09/556234009.db2.gz AUVVAXYIELKVAI-YNGFEMSNSA-N 2 0 480.649 4.943 50 0 biogenic,in-vitro JJAARP C[C@@H](CCNC(=O)C1CC[NH+](Cc2cn(C)c3ccc(Cl)cc23)CC1)[NH+]1CCCCCC1 ZINC000065060102 569655182 /nfs/dbraw/zinc/65/51/82/569655182.db2.gz GWVFEWFOTBQAAT-FQEVSTJZSA-N 2 0 459.078 4.815 50 0 JJAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314992 569672668 /nfs/dbraw/zinc/67/26/68/569672668.db2.gz NZCIUJQVCMUUSV-AREMUKBSSA-N 2 0 476.640 4.641 50 0 JJAARP c1ccc(C[NH+]2CCN(CCC[NH+]3CCC(Sc4ccc5ccccc5n4)CC3)CC2)cc1 ZINC000039145440 569809191 /nfs/dbraw/zinc/80/91/91/569809191.db2.gz FYXYTSMGEUZFCJ-UHFFFAOYSA-N 2 0 460.691 4.999 50 0 JJAARP O=C(NCC[NH+]1CCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055663 526304672 /nfs/dbraw/zinc/30/46/72/526304672.db2.gz YTJSMYPAQPBHJG-UHFFFAOYSA-N 2 0 479.068 4.767 50 0 JJAARP Cc1n(-c2ccccc2)nc(Cc2nn(-c3ccccc3)c(C)[n+]2-c2ccccc2)[n+]1-c1ccccc1 ZINC000002278697 526477349 /nfs/dbraw/zinc/47/73/49/526477349.db2.gz LDKVQOUKOYQLMF-UHFFFAOYSA-N 2 0 484.607 4.819 50 0 JJAARP CC[C@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc(N3CC[NH+](CC)CC3)cc(C)c2c1 ZINC000020153593 555672749 /nfs/dbraw/zinc/67/27/49/555672749.db2.gz BBWHXOQENNFADX-QHCPKHFHSA-N 2 0 482.742 4.626 50 0 JJAARP CCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000008691051 562954004 /nfs/dbraw/zinc/95/40/04/562954004.db2.gz GLPYUDVIUIXMCD-PSWAGMNNSA-N 2 0 468.638 4.685 50 0 JJAARP CC[NH+]1CCN(c2c(C[N@H+](Cc3cccc(OC)c3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836393 569665203 /nfs/dbraw/zinc/66/52/03/569665203.db2.gz HCZZDFXJYDVODQ-UHFFFAOYSA-N 2 0 479.644 4.881 50 0 JJAARP C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)C1 ZINC000035426864 569693969 /nfs/dbraw/zinc/69/39/69/569693969.db2.gz YIOVDAFPOYMITB-WOJBJXKFSA-N 2 0 459.078 4.528 50 0 JJAARP CCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(F)c3)CC2)CC1 ZINC000035561576 569704593 /nfs/dbraw/zinc/70/45/93/569704593.db2.gz GYOMVTDTLXHTJJ-UHFFFAOYSA-N 2 0 476.640 4.595 50 0 JJAARP O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@H]3CCC[N@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000299777273 570176148 /nfs/dbraw/zinc/17/61/48/570176148.db2.gz OHQKMQNWXZHQFY-AREMUKBSSA-N 2 0 488.720 4.872 50 0 JJAARP Cc1cccc(C[N@H+]2CCc3ccc(O[C@@H](C)C(=O)NCC[NH+](C)C)cc3[C@H]2c2ccccc2)c1 ZINC000034670069 524405634 /nfs/dbraw/zinc/40/56/34/524405634.db2.gz FYLCSTMLYBVCCG-MUAVYFROSA-N 2 0 471.645 4.588 50 0 JJAARP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000000898523 553833102 /nfs/dbraw/zinc/83/31/02/553833102.db2.gz AUVVAXYIELKVAI-TXQMCKRASA-N 2 0 480.649 4.943 50 0 in-vitro JJAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000015865842 556042538 /nfs/dbraw/zinc/04/25/38/556042538.db2.gz GXQLXDWKYUXVSZ-HHHXNRCGSA-N 2 0 472.677 4.811 50 0 JJAARP CC(C)[NH+](CC[C@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Br)C(C)C ZINC000040465246 563144092 /nfs/dbraw/zinc/14/40/92/563144092.db2.gz XVTIFYNWGDEFKM-QHCPKHFHSA-N 2 0 452.481 4.557 50 0 JJAARP O=C(NCCC[NH+]1CCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000065314978 569672692 /nfs/dbraw/zinc/67/26/92/569672692.db2.gz OSCWMJCLXGSKDH-UHFFFAOYSA-N 2 0 458.650 4.504 50 0 JJAARP C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)C1 ZINC000035426862 569694061 /nfs/dbraw/zinc/69/40/61/569694061.db2.gz YIOVDAFPOYMITB-PMACEKPBSA-N 2 0 459.078 4.528 50 0 JJAARP CCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3ccccc3C)CC2)CC1 ZINC000035561573 569704517 /nfs/dbraw/zinc/70/45/17/569704517.db2.gz VOSSTVVHADTNAK-UHFFFAOYSA-N 2 0 472.677 4.764 50 0 JJAARP CC(C)CC[NH2+][C@@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@H]1[NH2+]CCC(C)C ZINC000334163403 570185072 /nfs/dbraw/zinc/18/50/72/570185072.db2.gz QXMSITAMKTZLJV-UIOOFZCWSA-N 2 0 462.638 4.567 50 0 JJAARP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000003201918 194238554 /nfs/dbraw/zinc/23/85/54/194238554.db2.gz AUVVAXYIELKVAI-HAFLYIAKSA-N 2 0 480.649 4.943 50 0 biogenic,in-vitro JJAARP COc1cc(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014965141 522369793 /nfs/dbraw/zinc/36/97/93/522369793.db2.gz RXRSVVSDTHAISV-AREMUKBSSA-N 2 0 480.628 4.537 50 0 JJAARP COc1cc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014889329 522369931 /nfs/dbraw/zinc/36/99/31/522369931.db2.gz BANMBXSEEXIAGP-SANMLTNESA-N 2 0 480.628 4.537 50 0 JJAARP C[N@H+](Cc1cccs1)Cc1ccc(OCC[C@H]2CCCCN2C(=O)C2CC[NH+](C)CC2)cc1 ZINC000014884232 523447295 /nfs/dbraw/zinc/44/72/95/523447295.db2.gz YHIOCUXMQVOUBK-XMMPIXPASA-N 2 0 469.695 4.872 50 0 JJAARP Cn1cc(C[NH+]2CCC(C(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)CC2)c2ccccc21 ZINC000035457804 527196677 /nfs/dbraw/zinc/19/66/77/527196677.db2.gz RIZGDRXWKVZCBJ-UHFFFAOYSA-N 2 0 476.640 4.558 50 0 JJAARP O=c1c(C[NH2+]Cc2cccc(C(F)(F)F)c2)cc2cc3c(cc2n1CC[NH+]1CCCCC1)OCO3 ZINC000014972578 527450612 /nfs/dbraw/zinc/45/06/12/527450612.db2.gz PINYWDMNHHXEMS-UHFFFAOYSA-N 2 0 487.522 4.525 50 0 JJAARP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000009731829 555468917 /nfs/dbraw/zinc/46/89/17/555468917.db2.gz PINVECCUNJYJJD-BGYRXZFFSA-N 2 0 487.088 5.000 50 0 JJAARP COc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)O2)CC1 ZINC000011841414 555834146 /nfs/dbraw/zinc/83/41/46/555834146.db2.gz ZFXTVPGILYUKMU-MHZLTWQESA-N 2 0 491.676 4.625 50 0 JJAARP CC[N@@H+]1CCC[C@H](C[NH+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152397 555926347 /nfs/dbraw/zinc/92/63/47/555926347.db2.gz ULXRAQFOZAVJIO-JOCHJYFZSA-N 2 0 464.654 4.580 50 0 JJAARP Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1 ZINC000065060100 569655228 /nfs/dbraw/zinc/65/52/28/569655228.db2.gz HDFVQSXHYNJPPW-QHCPKHFHSA-N 2 0 493.095 4.990 50 0 JJAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314993 569672683 /nfs/dbraw/zinc/67/26/83/569672683.db2.gz NZCIUJQVCMUUSV-SANMLTNESA-N 2 0 476.640 4.641 50 0 JJAARP CC(C)CC[NH2+][C@H]1c2ccccc2C(=O)N1CCN1C(=O)c2ccccc2[C@@H]1[NH2+]CCC(C)C ZINC000334163401 570185126 /nfs/dbraw/zinc/18/51/26/570185126.db2.gz QXMSITAMKTZLJV-CLJLJLNGSA-N 2 0 462.638 4.567 50 0 JJAARP C[N@H+](C[C@@H](O)COc1cccc(C[NH2+]Cc2ccccc2C(F)(F)F)c1)C1CCCCC1 ZINC000014960868 523024201 /nfs/dbraw/zinc/02/42/01/523024201.db2.gz OFESCQHQZIOSBH-JOCHJYFZSA-N 2 0 450.545 4.999 50 0 JJAARP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000011679768 555798689 /nfs/dbraw/zinc/79/86/89/555798689.db2.gz AUVVAXYIELKVAI-LGHCQICFSA-N 2 0 480.649 4.943 50 0 biogenic,in-vitro JJAARP CC[N@@H+]1CCC[C@@H](C[NH+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152396 555926038 /nfs/dbraw/zinc/92/60/38/555926038.db2.gz ULXRAQFOZAVJIO-QFIPXVFZSA-N 2 0 464.654 4.580 50 0 JJAARP Cc1ccc(C[NH+]2CCC(CNC(=O)c3cnn(-c4ccc(C)cc4)c3C3CC[NH2+]CC3)CC2)cc1 ZINC000015772746 555991924 /nfs/dbraw/zinc/99/19/24/555991924.db2.gz ZAGJSTVZSYFBNT-UHFFFAOYSA-N 2 0 485.676 4.598 50 0 JJAARP CC1(C)CC(NCN(C2CC(C)(C)[NH2+]C(C)(C)C2)C2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)[NH2+]1 ZINC000019330112 556342191 /nfs/dbraw/zinc/34/21/91/556342191.db2.gz GACPEGRKBIMSQN-UHFFFAOYSA-N 3 0 463.799 4.763 50 0 JJAARP CCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000008691053 562953972 /nfs/dbraw/zinc/95/39/72/562953972.db2.gz GLPYUDVIUIXMCD-DNQXCXABSA-N 2 0 468.638 4.685 50 0 JJAARP C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)cc21 ZINC000012658588 195078963 /nfs/dbraw/zinc/07/89/63/195078963.db2.gz JBMCHXRJGVXWSJ-NRFANRHFSA-N 2 0 495.664 4.667 50 0 biogenic JJAARP COc1cc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1F ZINC000011871853 555847075 /nfs/dbraw/zinc/84/70/75/555847075.db2.gz VZTBDAMHKODAEZ-HHHXNRCGSA-N 2 0 482.619 4.971 50 0 JJAARP Cn1c(SCC[NH+]2CCCCC2)nnc1C1CC[NH+](Cc2cc3ccccc3s2)CC1 ZINC000011997115 555879081 /nfs/dbraw/zinc/87/90/81/555879081.db2.gz KTQPSCAJKCJRDH-UHFFFAOYSA-N 2 0 455.697 4.987 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000015944520 556080972 /nfs/dbraw/zinc/08/09/72/556080972.db2.gz IASAVWBJKSJBLV-PMACEKPBSA-N 2 0 487.088 5.000 50 0 JJAARP CC(=O)Nc1ccc(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)cc1 ZINC000014994083 519715770 /nfs/dbraw/zinc/71/57/70/519715770.db2.gz VUIJVSKSQFNMQA-GDLZYMKVSA-N 2 0 491.655 4.781 50 0 JJAARP CC1=C(C(=O)Nc2ccc(C[NH+]3CCC(C)CC3)cc2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868440 520803906 /nfs/dbraw/zinc/80/39/06/520803906.db2.gz SPBJMZZPJRXBGZ-UHFFFAOYSA-N 2 0 487.644 4.765 50 0 biogenic JJAARP C[N@H+](Cc1cccs1)Cc1ccc(OCC[C@@H]2CCCCN2C(=O)C2CC[NH+](C)CC2)cc1 ZINC000014884234 523447325 /nfs/dbraw/zinc/44/73/25/523447325.db2.gz YHIOCUXMQVOUBK-DEOSSOPVSA-N 2 0 469.695 4.872 50 0 JJAARP O=C(C[N@@H+]1CCC[C@@H]1c1cccs1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057318501 569598582 /nfs/dbraw/zinc/59/85/82/569598582.db2.gz KPLWDYIVIWWSHC-RUZDIDTESA-N 2 0 460.647 4.846 50 0 JJAARP C[N@H+](CCCNCc1cccn1-c1nnc(N2CC[NH+](C3CCCCC3)CC2)s1)C1CCCCC1 ZINC000063584648 569615559 /nfs/dbraw/zinc/61/55/59/569615559.db2.gz CLCGOGNKJMVWMU-UHFFFAOYSA-N 2 0 499.773 4.528 50 0 JJAARP COc1cccc([C@H]2C[N@H+](Cc3cccc(C)c3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000105018971 569851191 /nfs/dbraw/zinc/85/11/91/569851191.db2.gz JCLLBVSDIJPBIW-XRKRLSELSA-N 2 0 477.693 4.800 50 0 JJAARP O=C(NCC[NH+]1CCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2Cl)CC1 ZINC000046055750 526304662 /nfs/dbraw/zinc/30/46/62/526304662.db2.gz ZUJSJWFJBVICOS-UHFFFAOYSA-N 2 0 479.068 4.767 50 0 JJAARP O=C(NCC[NH+]1CCCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000046055466 526309178 /nfs/dbraw/zinc/30/91/78/526309178.db2.gz CKOUVIWGTFCSGQ-UHFFFAOYSA-N 2 0 472.677 4.894 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@@H+](C)CCc2ccccc2)CC1 ZINC000009731736 526731831 /nfs/dbraw/zinc/73/18/31/526731831.db2.gz STSCORVUSCRKQD-UHFFFAOYSA-N 2 0 495.067 4.806 50 0 JJAARP Cn1cc(C[NH+]2CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)c2cc(Cl)ccc21 ZINC000035457854 527198163 /nfs/dbraw/zinc/19/81/63/527198163.db2.gz SKEQFENZDGKRTQ-UHFFFAOYSA-N 2 0 479.068 4.825 50 0 JJAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000012151797 555924851 /nfs/dbraw/zinc/92/48/51/555924851.db2.gz SVMPEZAMRVQKPN-UHFFFAOYSA-N 2 0 477.678 4.843 50 0 JJAARP COc1ccccc1CCNC(=O)[C@H]1CC12CC[NH+](Cc1cc(C[NH+]3CCCCC3)cs1)CC2 ZINC000012158688 555929530 /nfs/dbraw/zinc/92/95/30/555929530.db2.gz FRTGKQSFYHURPD-RUZDIDTESA-N 2 0 481.706 4.704 50 0 JJAARP Cc1cccc(C[N@H+]2CCc3ccc(O[C@H](C)C(=O)NCC[NH+](C)C)cc3[C@H]2c2ccccc2)c1 ZINC000105023305 569851446 /nfs/dbraw/zinc/85/14/46/569851446.db2.gz FYLCSTMLYBVCCG-RNWIMVQKSA-N 2 0 471.645 4.588 50 0 JJAARP Cc1cccc(C[N@H+]2CCc3ccc(O[C@H](C)C(=O)NCC[NH+](C)C)cc3[C@@H]2c2ccccc2)c1 ZINC000105023309 569851461 /nfs/dbraw/zinc/85/14/61/569851461.db2.gz FYLCSTMLYBVCCG-BTYSJIOQSA-N 2 0 471.645 4.588 50 0 JJAARP CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCC(C[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000229792710 570041301 /nfs/dbraw/zinc/04/13/01/570041301.db2.gz JVZRARCVOJHXPK-BERHBOFZSA-N 2 0 465.638 4.586 50 0 JJAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000299777221 570176203 /nfs/dbraw/zinc/17/62/03/570176203.db2.gz BHOBFHZBIQDUIQ-UHFFFAOYSA-N 2 0 495.668 4.983 50 0 JJAARP COc1ccc([C@@H](CNC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000012634311 195065908 /nfs/dbraw/zinc/06/59/08/195065908.db2.gz PAGXWHPDWQQTLU-VSGBNLITSA-N 2 0 494.680 4.757 50 0 JJAARP CCC[NH+](CCC)CCNC(=O)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 ZINC000004099341 521647290 /nfs/dbraw/zinc/64/72/90/521647290.db2.gz DJAFUYUUNCOPGL-UHFFFAOYSA-N 2 0 461.050 4.754 50 0 JJAARP COc1cc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014889327 522370111 /nfs/dbraw/zinc/37/01/11/522370111.db2.gz BANMBXSEEXIAGP-AREMUKBSSA-N 2 0 480.628 4.537 50 0 JJAARP COc1cc(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014965145 522370544 /nfs/dbraw/zinc/37/05/44/522370544.db2.gz RXRSVVSDTHAISV-SANMLTNESA-N 2 0 480.628 4.537 50 0 JJAARP COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)O2)CC1 ZINC000011841417 555834266 /nfs/dbraw/zinc/83/42/66/555834266.db2.gz ZFXTVPGILYUKMU-HHHXNRCGSA-N 2 0 491.676 4.625 50 0 JJAARP Cc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1 ZINC000011912954 555862251 /nfs/dbraw/zinc/86/22/51/555862251.db2.gz JJYPOYJLLFJXQO-UHFFFAOYSA-N 2 0 457.618 4.577 50 0 JJAARP O=C(NC[C@@H]1CCC2(CC[NH+](Cc3cc(C[NH+]4CCCCC4)cs3)CC2)O1)c1ccccc1 ZINC000012155507 555927918 /nfs/dbraw/zinc/92/79/18/555927918.db2.gz JITGJNXTOBXEND-DEOSSOPVSA-N 2 0 467.679 4.678 50 0 JJAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](C[C@H]3CC=CCC3)CC2)c1 ZINC000012161680 555931180 /nfs/dbraw/zinc/93/11/80/555931180.db2.gz YYVZREUWSISFMR-QFIPXVFZSA-N 2 0 481.710 5.000 50 0 JJAARP CCn1nc(C)c(C[NH+]2CCC([C@H](Cc3ccccc3)[N@H+](CCOC)Cc3ccccn3)CC2)c1C ZINC000012242908 555945822 /nfs/dbraw/zinc/94/58/22/555945822.db2.gz XGOVSWMNPHYVGB-PMERELPUSA-N 2 0 489.708 4.887 50 0 JJAARP Cc1ccccc1Cn1c(C[NH+]2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)cc2ccccc21 ZINC000065314988 569672706 /nfs/dbraw/zinc/67/27/06/569672706.db2.gz PATIRDFPZDQQJX-UHFFFAOYSA-N 2 0 472.677 4.812 50 0 JJAARP CC[C@@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000003830746 194362341 /nfs/dbraw/zinc/36/23/41/194362341.db2.gz AUVVAXYIELKVAI-UWBTVBNJSA-N 2 0 480.649 4.943 50 0 biogenic,in-vitro JJAARP CC1(C)Cc2c3c(ncn4nc(CC[N@@H+]5CCCC[C@H]5c5cccnc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000020828939 195229636 /nfs/dbraw/zinc/22/96/36/195229636.db2.gz XFCAJGTYVZEBHZ-IBGZPJMESA-N 2 0 475.666 4.663 50 0 JJAARP CC(=O)N1CCC([NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[N@@H+](C)C3)C2)CC1 ZINC000014979161 519511828 /nfs/dbraw/zinc/51/18/28/519511828.db2.gz UZGOQBMBRVAMIJ-JOCHJYFZSA-N 2 0 497.705 4.649 50 0 JJAARP CC(=O)N1CCC([NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[N@@H+](C)C3)C2)CC1 ZINC000014979164 519511996 /nfs/dbraw/zinc/51/19/96/519511996.db2.gz UZGOQBMBRVAMIJ-QFIPXVFZSA-N 2 0 497.705 4.649 50 0 JJAARP COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c(C)nn(C)c2Cl)CC1 ZINC000012244622 523760266 /nfs/dbraw/zinc/76/02/66/523760266.db2.gz FBDUEJNOJLYMGS-HHHXNRCGSA-N 2 0 496.099 4.749 50 0 JJAARP Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000006577857 554553598 /nfs/dbraw/zinc/55/35/98/554553598.db2.gz KJLIIGFWXGJRGV-UHFFFAOYSA-N 2 0 486.660 4.951 50 0 JJAARP COc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1 ZINC000006878682 554560162 /nfs/dbraw/zinc/56/01/62/554560162.db2.gz IYHZRMBBRCHWHH-ZEQRLZLVSA-N 2 0 468.638 4.685 50 0 JJAARP CCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+](C)C)C(=O)c2ccc(OCC)cc2)C[NH+](C)C)cc1 ZINC000008757106 554659502 /nfs/dbraw/zinc/65/95/02/554659502.db2.gz GLPYUDVIUIXMCD-ZEQRLZLVSA-N 2 0 468.638 4.685 50 0 JJAARP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000009731833 555468935 /nfs/dbraw/zinc/46/89/35/555468935.db2.gz PINVECCUNJYJJD-WOJBJXKFSA-N 2 0 487.088 5.000 50 0 JJAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000015006251 555850896 /nfs/dbraw/zinc/85/08/96/555850896.db2.gz JZNIFABMTDXFLU-UHFFFAOYSA-N 2 0 495.668 4.983 50 0 JJAARP COc1ccccc1CCNC(=O)[C@@H]1CC12CC[NH+](Cc1cc(C[NH+]3CCCCC3)cs1)CC2 ZINC000012158683 555929664 /nfs/dbraw/zinc/92/96/64/555929664.db2.gz FRTGKQSFYHURPD-VWLOTQADSA-N 2 0 481.706 4.704 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000015944514 556080821 /nfs/dbraw/zinc/08/08/21/556080821.db2.gz IASAVWBJKSJBLV-WOJBJXKFSA-N 2 0 487.088 5.000 50 0 JJAARP Cc1cccc(C[N@H+]2CCc3ccc(O[C@@H](C)C(=O)NCC[NH+](C)C)cc3[C@@H]2c2ccccc2)c1 ZINC000034670066 569640688 /nfs/dbraw/zinc/64/06/88/569640688.db2.gz FYLCSTMLYBVCCG-IADCTJSHSA-N 2 0 471.645 4.588 50 0 JJAARP Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1 ZINC000065060098 569655136 /nfs/dbraw/zinc/65/51/36/569655136.db2.gz HDFVQSXHYNJPPW-HSZRJFAPSA-N 2 0 493.095 4.990 50 0 JJAARP C[C@H](CCNC(=O)C1CC[NH+](Cc2cn(C)c3ccc(Cl)cc23)CC1)[NH+]1CCCCCC1 ZINC000065060103 569655238 /nfs/dbraw/zinc/65/52/38/569655238.db2.gz GWVFEWFOTBQAAT-HXUWFJFHSA-N 2 0 459.078 4.815 50 0 JJAARP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(OC)cc1)C(C)C ZINC000034836803 569665857 /nfs/dbraw/zinc/66/58/57/569665857.db2.gz YJSDONAYEZOSTQ-UHFFFAOYSA-N 2 0 475.681 4.996 50 0 JJAARP CC[NH2+]C[C@@H](CC[C@H](C[NH2+]CC)C(=O)c1ccc(OCC)cc1)C(=O)c1ccc(OCC)cc1 ZINC000096594039 569742280 /nfs/dbraw/zinc/74/22/80/569742280.db2.gz ASBSAEHAGQZXDL-DNQXCXABSA-N 2 0 468.638 4.781 50 0 JJAARP COc1cccc([C@@H]2C[N@H+](Cc3cccc(C)c3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000037524135 569793028 /nfs/dbraw/zinc/79/30/28/569793028.db2.gz JCLLBVSDIJPBIW-PXJZQJOASA-N 2 0 477.693 4.800 50 0 JJAARP CC[NH+](CC)CCOC(=O)c1oc2cc3c(C)c(C(=O)OCC[NH+](CC)CC)oc3cc2c1C ZINC000012411634 520692550 /nfs/dbraw/zinc/69/25/50/520692550.db2.gz NURUYEGTPXFTDE-UHFFFAOYSA-N 2 0 472.582 4.793 50 0 JJAARP C[N@H+](C[C@H](O)COc1cccc(C[NH2+]Cc2ccccc2C(F)(F)F)c1)C1CCCCC1 ZINC000014960871 523097979 /nfs/dbraw/zinc/09/79/79/523097979.db2.gz OFESCQHQZIOSBH-QFIPXVFZSA-N 2 0 450.545 4.999 50 0 JJAARP COc1ccc(C(=O)[C@H](CCCC[C@@H](C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1 ZINC000006878679 554560143 /nfs/dbraw/zinc/56/01/43/554560143.db2.gz IYHZRMBBRCHWHH-PSWAGMNNSA-N 2 0 468.638 4.685 50 0 JJAARP O=C(NC[C@H]1CCC2(CC[NH+](Cc3cc(C[NH+]4CCCCC4)cs3)CC2)O1)c1ccccc1 ZINC000012155516 555927934 /nfs/dbraw/zinc/92/79/34/555927934.db2.gz JITGJNXTOBXEND-XMMPIXPASA-N 2 0 467.679 4.678 50 0 JJAARP CC(C)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Br)C(C)C ZINC000040465247 563144132 /nfs/dbraw/zinc/14/41/32/563144132.db2.gz XVTIFYNWGDEFKM-HSZRJFAPSA-N 2 0 452.481 4.557 50 0 JJAARP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccc(OC)cc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836383 569665297 /nfs/dbraw/zinc/66/52/97/569665297.db2.gz MZYCBKQLLCHGHQ-UHFFFAOYSA-N 2 0 479.644 4.881 50 0 JJAARP CC[NH2+]C[C@@H](CC[C@@H](C[NH2+]CC)C(=O)c1ccc(OCC)cc1)C(=O)c1ccc(OCC)cc1 ZINC000096594037 569742263 /nfs/dbraw/zinc/74/22/63/569742263.db2.gz ASBSAEHAGQZXDL-PSWAGMNNSA-N 2 0 468.638 4.781 50 0 JJAARP C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCCCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCCC1)[C@@H]2O ZINC000118912521 569862820 /nfs/dbraw/zinc/86/28/20/569862820.db2.gz SMEIBKQQBOLIMJ-RIQJFVKASA-N 2 0 458.731 4.680 50 0 JJAARP CC[C@H]1C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21 ZINC000003830747 194362236 /nfs/dbraw/zinc/36/22/36/194362236.db2.gz AUVVAXYIELKVAI-CKBKHPSWSA-N 2 0 480.649 4.943 50 0 biogenic,world JJAARP Cc1cccn2cc(COc3ccccc3C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)nc12 ZINC000012601908 195047077 /nfs/dbraw/zinc/04/70/77/195047077.db2.gz HQUSXEYZGGYQDI-RUZDIDTESA-N 2 0 454.574 4.789 50 0 JJAARP COc1ccc([C@H](CNC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000012634317 195065869 /nfs/dbraw/zinc/06/58/69/195065869.db2.gz PAGXWHPDWQQTLU-HNRBIFIRSA-N 2 0 494.680 4.757 50 0 JJAARP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)cc3ccccc32)cc1 ZINC000021116320 195278814 /nfs/dbraw/zinc/27/88/14/195278814.db2.gz MUKNPBWCZZCEAF-UHFFFAOYSA-N 2 0 472.677 4.812 50 0 JJAARP COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014996817 523760349 /nfs/dbraw/zinc/76/03/49/523760349.db2.gz JJFPLMQKZTYZSL-MUUNZHRXSA-N 2 0 487.644 4.782 50 0 JJAARP COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c(C)nn(C)c2Cl)CC1 ZINC000012244621 523761681 /nfs/dbraw/zinc/76/16/81/523761681.db2.gz FBDUEJNOJLYMGS-MHZLTWQESA-N 2 0 496.099 4.749 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@H+]2CCCC[C@H]2C)CC1 ZINC000009731727 526731159 /nfs/dbraw/zinc/73/11/59/526731159.db2.gz OSBYGHIBYVOOJJ-GOSISDBHSA-N 2 0 459.034 4.506 50 0 JJAARP Cc1nn(C)cc1C[N@H+](C)[C@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000014992737 527691827 /nfs/dbraw/zinc/69/18/27/527691827.db2.gz VUWFWSKUSYTAIS-HHHXNRCGSA-N 2 0 450.602 4.529 50 0 JJAARP COc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1 ZINC000006878680 554560244 /nfs/dbraw/zinc/56/02/44/554560244.db2.gz IYHZRMBBRCHWHH-DNQXCXABSA-N 2 0 468.638 4.685 50 0 JJAARP CN(C)C(=O)Oc1ccccc1C[NH+](C)CCCCCC[N@@H+](C)Cc1ccccc1OC(=O)N(C)C ZINC000009216746 554985278 /nfs/dbraw/zinc/98/52/78/554985278.db2.gz ASNSKBOIPFMPBT-UHFFFAOYSA-N 2 0 498.668 4.932 50 0 JJAARP CCOc1ccc(CC[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)cc1 ZINC000009265777 555041619 /nfs/dbraw/zinc/04/16/19/555041619.db2.gz GJODZVJUVGADMU-UHFFFAOYSA-N 2 0 494.709 4.515 50 0 JJAARP COc1cc2cc(C[NH2+]C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c(=O)n(CC3CCCCC3)c2cc1OC ZINC000011967249 555872519 /nfs/dbraw/zinc/87/25/19/555872519.db2.gz QAHUHIXYZAWQHI-WIOPSUGQSA-N 2 0 481.681 4.953 50 0 JJAARP Cc1ccc([C@@H](C)CC[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)o1 ZINC000012039589 555892232 /nfs/dbraw/zinc/89/22/32/555892232.db2.gz TZMJRXYFZNDVQP-QFIPXVFZSA-N 2 0 475.633 4.855 50 0 JJAARP COc1cccc(-n2c(SCC[NH+]3CCCC3)nnc2C2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1 ZINC000012161711 555931211 /nfs/dbraw/zinc/93/12/11/555931211.db2.gz YYVZREUWSISFMR-JOCHJYFZSA-N 2 0 481.710 5.000 50 0 JJAARP O=C(NCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000035451518 569696859 /nfs/dbraw/zinc/69/68/59/569696859.db2.gz GEWAXRZWSFZLKC-UHFFFAOYSA-N 2 0 476.640 4.643 50 0 JJAARP O=C(NCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000035451503 569696947 /nfs/dbraw/zinc/69/69/47/569696947.db2.gz YEZQJHZIBGGHLV-UHFFFAOYSA-N 2 0 476.640 4.643 50 0 JJAARP COc1cccc([C@@H]2C[N@H+](Cc3cccc(C)c3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000037524136 569793063 /nfs/dbraw/zinc/79/30/63/569793063.db2.gz JCLLBVSDIJPBIW-YTMVLYRLSA-N 2 0 477.693 4.800 50 0 JJAARP COc1cccc([C@H]2C[N@H+](Cc3cccc(C)c3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000247903087 570071065 /nfs/dbraw/zinc/07/10/65/570071065.db2.gz JCLLBVSDIJPBIW-LMSSTIIKSA-N 2 0 477.693 4.800 50 0 JJAARP Cc1cccn2cc(COc3ccccc3C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)nc12 ZINC000012601911 195047162 /nfs/dbraw/zinc/04/71/62/195047162.db2.gz HQUSXEYZGGYQDI-VWLOTQADSA-N 2 0 454.574 4.789 50 0 JJAARP COc1ccc([C@H](CNC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1 ZINC000012634319 195065891 /nfs/dbraw/zinc/06/58/91/195065891.db2.gz PAGXWHPDWQQTLU-NSOVKSMOSA-N 2 0 494.680 4.757 50 0 JJAARP CC(=O)Nc1ccc(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)cc1 ZINC000014994082 519715897 /nfs/dbraw/zinc/71/58/97/519715897.db2.gz VUIJVSKSQFNMQA-LJAQVGFWSA-N 2 0 491.655 4.781 50 0 JJAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000015865843 556042431 /nfs/dbraw/zinc/04/24/31/556042431.db2.gz GXQLXDWKYUXVSZ-MHZLTWQESA-N 2 0 472.677 4.811 50 0 JJAARP O=C(NCCC[NH+]1CCCCC1)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000015865826 556042575 /nfs/dbraw/zinc/04/25/75/556042575.db2.gz QNCASRXKRDXVAY-UHFFFAOYSA-N 2 0 472.677 4.894 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000015944518 556080930 /nfs/dbraw/zinc/08/09/30/556080930.db2.gz IASAVWBJKSJBLV-BGYRXZFFSA-N 2 0 487.088 5.000 50 0 JJAARP O=C(C[N@@H+]1CCC[C@H]1c1cccs1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057318502 569598524 /nfs/dbraw/zinc/59/85/24/569598524.db2.gz KPLWDYIVIWWSHC-VWLOTQADSA-N 2 0 460.647 4.846 50 0 JJAARP CC[NH2+]C[C@H](CC[C@@H](C[NH2+]CC)C(=O)c1ccc(OCC)cc1)C(=O)c1ccc(OCC)cc1 ZINC000096594038 569742247 /nfs/dbraw/zinc/74/22/47/569742247.db2.gz ASBSAEHAGQZXDL-ZEQRLZLVSA-N 2 0 468.638 4.781 50 0 JJAARP CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 ZINC000263620729 570173787 /nfs/dbraw/zinc/17/37/87/570173787.db2.gz LZHXZCVDLATFAR-UHFFFAOYSA-N 2 0 463.645 4.558 50 0 in-vitro JJAARP CC[N@@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000046055817 521654684 /nfs/dbraw/zinc/65/46/84/521654684.db2.gz KWEQVAZZUOHLTA-MHZLTWQESA-N 2 0 472.677 4.811 50 0 JJAARP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014743062 524056535 /nfs/dbraw/zinc/05/65/35/524056535.db2.gz VFTLFCDBGWRKJF-JYFHCDHNSA-N 2 0 477.624 4.564 50 0 JJAARP Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(SCC[NH+]4CCCCC4)nc3)CC2)cc1 ZINC000033115230 524437704 /nfs/dbraw/zinc/43/77/04/524437704.db2.gz AXGOCKYSDCPPIU-UHFFFAOYSA-N 2 0 466.695 4.610 50 0 JJAARP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000009731725 526731544 /nfs/dbraw/zinc/73/15/44/526731544.db2.gz OSBYGHIBYVOOJJ-SFHVURJKSA-N 2 0 459.034 4.506 50 0 JJAARP CC[C@@H]1CCCC[N@@H+]1CCCNC(=S)Nc1ccc2nc(N3CC[NH+](CC)CC3)cc(C)c2c1 ZINC000020153591 555672670 /nfs/dbraw/zinc/67/26/70/555672670.db2.gz BBWHXOQENNFADX-HSZRJFAPSA-N 2 0 482.742 4.626 50 0 JJAARP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(O)cc1 ZINC000034836869 569666354 /nfs/dbraw/zinc/66/63/54/569666354.db2.gz HMZLXXFGZDGMEQ-UHFFFAOYSA-N 2 0 461.654 4.694 50 0 JJAARP CC[NH+]1CCN(c2ccc(NC(=O)C[N@H+](CCc3cccs3)Cc3cccs3)cc2)CC1 ZINC000036386391 569774272 /nfs/dbraw/zinc/77/42/72/569774272.db2.gz ZKCLWQGYUYTGLG-UHFFFAOYSA-N 2 0 468.692 4.635 50 0 JJAARP CC1(C)Cc2c3c(ncn4nc(CC[N@@H+]5CCCC[C@@H]5c5cccnc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000020828936 195229659 /nfs/dbraw/zinc/22/96/59/195229659.db2.gz XFCAJGTYVZEBHZ-LJQANCHMSA-N 2 0 475.666 4.663 50 0 JJAARP O=c1c(C[NH2+]Cc2ccccc2C(F)(F)F)cc2cc3c(cc2n1CC[NH+]1CCCCC1)OCO3 ZINC000014993825 527450372 /nfs/dbraw/zinc/45/03/72/527450372.db2.gz HOHSLTQWUGCXPG-UHFFFAOYSA-N 2 0 487.522 4.525 50 0 JJAARP Cc1nn(C)cc1C[N@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000014981079 527691739 /nfs/dbraw/zinc/69/17/39/527691739.db2.gz OXDBPCGRFCAMRX-SANMLTNESA-N 2 0 478.612 4.552 50 0 JJAARP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000009731831 555468987 /nfs/dbraw/zinc/46/89/87/555468987.db2.gz PINVECCUNJYJJD-PMACEKPBSA-N 2 0 487.088 5.000 50 0 JJAARP COc1cc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)ccc1F ZINC000011871855 555847137 /nfs/dbraw/zinc/84/71/37/555847137.db2.gz VZTBDAMHKODAEZ-MHZLTWQESA-N 2 0 482.619 4.971 50 0 JJAARP CCC[C@H]([NH2+][C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)C[NH2+]CC(C)(C)C)cn1 ZINC000038217837 563133387 /nfs/dbraw/zinc/13/33/87/563133387.db2.gz VFCRKLWBYMDAED-REWPJTCUSA-N 2 0 489.655 4.786 50 0 investigational JJAARP Cn1cc(C[NH+]2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)c2cc(Cl)ccc21 ZINC000065060092 569655088 /nfs/dbraw/zinc/65/50/88/569655088.db2.gz XTRBWQHWJSDYHR-UHFFFAOYSA-N 2 0 479.068 4.608 50 0 JJAARP CCn1c(C)c(C[NH+]2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)c2ccccc21 ZINC000065060134 569655160 /nfs/dbraw/zinc/65/51/60/569655160.db2.gz RLWXSPKMSAPUNU-UHFFFAOYSA-N 2 0 472.677 4.746 50 0 JJAARP COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014996814 523760774 /nfs/dbraw/zinc/76/07/74/523760774.db2.gz JJFPLMQKZTYZSL-NDEPHWFRSA-N 2 0 487.644 4.782 50 0 JJAARP C[C@H](c1cccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCC[NH+](C)C ZINC000014879329 526152676 /nfs/dbraw/zinc/15/26/76/526152676.db2.gz MJOLEKBPBPXRPG-HXUWFJFHSA-N 2 0 451.636 4.665 50 0 JJAARP FC(F)(F)c1cccc(N2CC[NH+](CCCC[NH2+]Cc3c(Cl)nc4sccn34)CC2)c1 ZINC000048289138 527685517 /nfs/dbraw/zinc/68/55/17/527685517.db2.gz JUEZXOVMAQIUBL-UHFFFAOYSA-N 2 0 471.980 4.760 50 0 JJAARP C[C@@H]([NH2+]CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(F)c(F)c1 ZINC000057383361 569599533 /nfs/dbraw/zinc/59/95/33/569599533.db2.gz UNTPWBXKVNWKMZ-HXUWFJFHSA-N 2 0 464.560 4.576 50 0 JJAARP C[C@H]([NH2+]CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(F)c(F)c1 ZINC000057383358 569599550 /nfs/dbraw/zinc/59/95/50/569599550.db2.gz UNTPWBXKVNWKMZ-FQEVSTJZSA-N 2 0 464.560 4.576 50 0 JJAARP C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)C1 ZINC000035426860 569693965 /nfs/dbraw/zinc/69/39/65/569693965.db2.gz YIOVDAFPOYMITB-BGYRXZFFSA-N 2 0 459.078 4.528 50 0 JJAARP O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000299777289 570176191 /nfs/dbraw/zinc/17/61/91/570176191.db2.gz OHQKMQNWXZHQFY-SANMLTNESA-N 2 0 488.720 4.872 50 0 JJAARP