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 520401477 /nfs/dbraw/zinc/40/14/77/520401477.db2.gz OKORSONWISOPPX-UHFFFAOYSA-N 2 1 461.050 4.754 50 0 JJAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000046055814 521634945 /nfs/dbraw/zinc/63/49/45/521634945.db2.gz KWEQVAZZUOHLTA-HHHXNRCGSA-N 2 1 472.677 4.811 50 0 JJAAMP C[C@@H](c1cccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCC[NH+](C)C ZINC000014879330 526142699 /nfs/dbraw/zinc/14/26/99/526142699.db2.gz MJOLEKBPBPXRPG-FQEVSTJZSA-N 2 1 451.636 4.665 50 0 JJAAMP Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000014992735 527691395 /nfs/dbraw/zinc/69/13/95/527691395.db2.gz VUWFWSKUSYTAIS-MHZLTWQESA-N 2 1 450.602 4.529 50 0 JJAAMP Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000014981081 527692230 /nfs/dbraw/zinc/69/22/30/527692230.db2.gz OXDBPCGRFCAMRX-AREMUKBSSA-N 2 1 478.612 4.552 50 0 JJAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008916625 554810982 /nfs/dbraw/zinc/81/09/82/554810982.db2.gz SUVBDWQXLWTGRI-MUUNZHRXSA-N 2 1 470.592 4.873 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000009763422 555488882 /nfs/dbraw/zinc/48/88/82/555488882.db2.gz ONPLQMIDRVPOPZ-UHFFFAOYSA-N 2 1 453.630 4.910 50 0 JJAAMP Cc1ccc([C@H](C)CC[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)o1 ZINC000012039595 555892362 /nfs/dbraw/zinc/89/23/62/555892362.db2.gz TZMJRXYFZNDVQP-JOCHJYFZSA-N 2 1 475.633 4.855 50 0 JJAAMP COc1cc(Cl)c(C[N@@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1OC ZINC000012042480 555894823 /nfs/dbraw/zinc/89/48/23/555894823.db2.gz JCFNZRFRUDXPHJ-GOSISDBHSA-N 2 1 477.074 4.715 50 0 JJAAMP COc1cc(Cl)c(C[N@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1OC ZINC000012042480 555894827 /nfs/dbraw/zinc/89/48/27/555894827.db2.gz JCFNZRFRUDXPHJ-GOSISDBHSA-N 2 1 477.074 4.715 50 0 JJAAMP CCn1nc(C)c(C[NH+]2CCC([C@@H](Cc3ccccc3)[N@@H+](CCOC)Cc3ccccn3)CC2)c1C ZINC000012242907 555945840 /nfs/dbraw/zinc/94/58/40/555945840.db2.gz XGOVSWMNPHYVGB-SSEXGKCCSA-N 2 1 489.708 4.887 50 0 JJAAMP 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 556234014 /nfs/dbraw/zinc/23/40/14/556234014.db2.gz AUVVAXYIELKVAI-YNGFEMSNSA-N 2 1 480.649 4.943 50 0 biogenic,in-vitro JJAAMP Cc1ccccc1-c1nn(-c2ccccc2)cc1C[NH2+]Cc1ccccc1C[NH+]1CCOCC1 ZINC000013118088 556330775 /nfs/dbraw/zinc/33/07/75/556330775.db2.gz WHAJVCYLDHGSBY-UHFFFAOYSA-N 2 1 452.602 4.970 50 0 JJAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314992 569672670 /nfs/dbraw/zinc/67/26/70/569672670.db2.gz NZCIUJQVCMUUSV-AREMUKBSSA-N 2 1 476.640 4.641 50 0 JJAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1 ZINC000299784051 570176702 /nfs/dbraw/zinc/17/67/02/570176702.db2.gz WHTOLAPCADRDIE-SSEXGKCCSA-N 2 1 497.687 4.516 50 0 JJAAMP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991562 520539697 /nfs/dbraw/zinc/53/96/97/520539697.db2.gz PWAASNKCAHDZNL-SANMLTNESA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991562 520539702 /nfs/dbraw/zinc/53/97/02/520539702.db2.gz PWAASNKCAHDZNL-SANMLTNESA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991562 520539713 /nfs/dbraw/zinc/53/97/13/520539713.db2.gz PWAASNKCAHDZNL-SANMLTNESA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991562 520539719 /nfs/dbraw/zinc/53/97/19/520539719.db2.gz PWAASNKCAHDZNL-SANMLTNESA-N 2 1 486.660 4.710 50 0 JJAAMP Cn1c(SCC[NH+]2CCCCC2)nnc1C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000014995026 527084938 /nfs/dbraw/zinc/08/49/38/527084938.db2.gz AKMIHWKRZMALGC-UHFFFAOYSA-N 2 1 452.043 4.565 50 0 JJAAMP CC[C@H]1CCCC[N@H+]1CCCNC(=S)Nc1ccc2nc(N3CC[NH+](CC)CC3)cc(C)c2c1 ZINC000020153593 555672751 /nfs/dbraw/zinc/67/27/51/555672751.db2.gz BBWHXOQENNFADX-QHCPKHFHSA-N 2 1 482.742 4.626 50 0 JJAAMP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000013113463 556318127 /nfs/dbraw/zinc/31/81/27/556318127.db2.gz JIKLBHWDBDGWQL-UHFFFAOYSA-N 2 1 468.601 4.670 50 0 JJAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000057256205 569595014 /nfs/dbraw/zinc/59/50/14/569595014.db2.gz YLRMWGSKFXWGGQ-NDEPHWFRSA-N 2 1 470.592 4.873 50 0 biogenic JJAAMP CC[NH+]1CCN(c2c(C[N@@H+](Cc3cccc(OC)c3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836393 569665205 /nfs/dbraw/zinc/66/52/05/569665205.db2.gz HCZZDFXJYDVODQ-UHFFFAOYSA-N 2 1 479.644 4.881 50 0 JJAAMP O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@H]3CCC[N@@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000299777273 570176149 /nfs/dbraw/zinc/17/61/49/570176149.db2.gz OHQKMQNWXZHQFY-AREMUKBSSA-N 2 1 488.720 4.872 50 0 JJAAMP Cc1cccc(C[N@@H+]2CCc3ccc(O[C@@H](C)C(=O)NCC[NH+](C)C)cc3[C@H]2c2ccccc2)c1 ZINC000034670069 524405661 /nfs/dbraw/zinc/40/56/61/524405661.db2.gz FYLCSTMLYBVCCG-MUAVYFROSA-N 2 1 471.645 4.588 50 0 JJAAMP 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 553833104 /nfs/dbraw/zinc/83/31/04/553833104.db2.gz AUVVAXYIELKVAI-TXQMCKRASA-N 2 1 480.649 4.943 50 0 in-vitro JJAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000015865842 556042541 /nfs/dbraw/zinc/04/25/41/556042541.db2.gz GXQLXDWKYUXVSZ-HHHXNRCGSA-N 2 1 472.677 4.811 50 0 JJAAMP C[C@@H]([NH2+]CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(F)cc1F ZINC000057332228 569598904 /nfs/dbraw/zinc/59/89/04/569598904.db2.gz TWWLJZQMEXXWCW-HXUWFJFHSA-N 2 1 464.560 4.576 50 0 JJAAMP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000247867707 570070249 /nfs/dbraw/zinc/07/02/49/570070249.db2.gz YLTSIGBAKSDRNV-WIOPSUGQSA-N 2 1 489.582 4.671 50 0 JJAAMP COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000247867707 570070251 /nfs/dbraw/zinc/07/02/51/570070251.db2.gz YLTSIGBAKSDRNV-WIOPSUGQSA-N 2 1 489.582 4.671 50 0 JJAAMP 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 194238557 /nfs/dbraw/zinc/23/85/57/194238557.db2.gz AUVVAXYIELKVAI-HAFLYIAKSA-N 2 1 480.649 4.943 50 0 biogenic,in-vitro JJAAMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)NC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000058166396 195370104 /nfs/dbraw/zinc/37/01/04/195370104.db2.gz CQWOWYFOJRZXEG-UHFFFAOYSA-N 2 1 474.571 4.765 50 0 JJAAMP CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[NH+]1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000058217468 195373784 /nfs/dbraw/zinc/37/37/84/195373784.db2.gz JVZRARCVOJHXPK-LOYIFYEOSA-N 2 1 465.638 4.586 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014965141 522369805 /nfs/dbraw/zinc/36/98/05/522369805.db2.gz RXRSVVSDTHAISV-AREMUKBSSA-N 2 1 480.628 4.537 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014889329 522369936 /nfs/dbraw/zinc/36/99/36/522369936.db2.gz BANMBXSEEXIAGP-SANMLTNESA-N 2 1 480.628 4.537 50 0 JJAAMP C[N@@H+](Cc1cccs1)Cc1ccc(OCC[C@H]2CCCCN2C(=O)C2CC[NH+](C)CC2)cc1 ZINC000014884232 523447306 /nfs/dbraw/zinc/44/73/06/523447306.db2.gz YHIOCUXMQVOUBK-XMMPIXPASA-N 2 1 469.695 4.872 50 0 JJAAMP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000009731829 555468921 /nfs/dbraw/zinc/46/89/21/555468921.db2.gz PINVECCUNJYJJD-BGYRXZFFSA-N 2 1 487.088 5.000 50 0 JJAAMP COc1ccccc1Nc1c2cc(NC(=O)CC[NH+]3CCOCC3)ccc2[nH+]c2c1CCCC2 ZINC000020105339 555638765 /nfs/dbraw/zinc/63/87/65/555638765.db2.gz IOJFMVFADBZXEI-UHFFFAOYSA-N 2 1 460.578 4.527 50 0 JJAAMP CC[N@H+]1CCC[C@H](C[NH+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152397 555926352 /nfs/dbraw/zinc/92/63/52/555926352.db2.gz ULXRAQFOZAVJIO-JOCHJYFZSA-N 2 1 464.654 4.580 50 0 JJAAMP CC[NH+]1CCC[C@H](C[N@H+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152397 555926357 /nfs/dbraw/zinc/92/63/57/555926357.db2.gz ULXRAQFOZAVJIO-JOCHJYFZSA-N 2 1 464.654 4.580 50 0 JJAAMP CC[NH+]1CCC[C@H](C[N@@H+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152397 555926362 /nfs/dbraw/zinc/92/63/62/555926362.db2.gz ULXRAQFOZAVJIO-JOCHJYFZSA-N 2 1 464.654 4.580 50 0 JJAAMP COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2C[NH+]2CCOCC2)cc1OC ZINC000024828934 556157249 /nfs/dbraw/zinc/15/72/49/556157249.db2.gz ZDZNXNBGMZWDET-UHFFFAOYSA-N 2 1 498.627 4.679 50 0 JJAAMP C[C@H]([NH2+]CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(F)cc1F ZINC000057332223 569598878 /nfs/dbraw/zinc/59/88/78/569598878.db2.gz TWWLJZQMEXXWCW-FQEVSTJZSA-N 2 1 464.560 4.576 50 0 JJAAMP Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1 ZINC000065060100 569655229 /nfs/dbraw/zinc/65/52/29/569655229.db2.gz HDFVQSXHYNJPPW-QHCPKHFHSA-N 2 1 493.095 4.990 50 0 JJAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000065314993 569672684 /nfs/dbraw/zinc/67/26/84/569672684.db2.gz NZCIUJQVCMUUSV-SANMLTNESA-N 2 1 476.640 4.641 50 0 JJAAMP CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[NH+]1CCC(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000058217466 195373745 /nfs/dbraw/zinc/37/37/45/195373745.db2.gz JVZRARCVOJHXPK-XXAUWVGASA-N 2 1 465.638 4.586 50 0 JJAAMP CCOc1ccccc1NC(=O)[C@H](c1ccccc1)[NH+]1CCC(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000058217466 195373747 /nfs/dbraw/zinc/37/37/47/195373747.db2.gz JVZRARCVOJHXPK-XXAUWVGASA-N 2 1 465.638 4.586 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COc3ccccc3)C2)cc1 ZINC000036146722 522161188 /nfs/dbraw/zinc/16/11/88/522161188.db2.gz RABCUAMOFGKPAM-BDYUSTAISA-N 2 1 494.035 4.841 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@H](C[N@H+](Cc3cccc(Cl)c3)C[C@H](O)COc3ccccc3)C2)cc1 ZINC000036146722 522161199 /nfs/dbraw/zinc/16/11/99/522161199.db2.gz RABCUAMOFGKPAM-BDYUSTAISA-N 2 1 494.035 4.841 50 0 JJAAMP C[N@@H+](C[C@@H](O)COc1cccc(C[NH2+]Cc2ccccc2C(F)(F)F)c1)C1CCCCC1 ZINC000014960868 523024251 /nfs/dbraw/zinc/02/42/51/523024251.db2.gz OFESCQHQZIOSBH-JOCHJYFZSA-N 2 1 450.545 4.999 50 0 JJAAMP 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 555798694 /nfs/dbraw/zinc/79/86/94/555798694.db2.gz AUVVAXYIELKVAI-LGHCQICFSA-N 2 1 480.649 4.943 50 0 biogenic,in-vitro JJAAMP CC[N@H+]1CCC[C@@H](C[NH+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152396 555926042 /nfs/dbraw/zinc/92/60/42/555926042.db2.gz ULXRAQFOZAVJIO-QFIPXVFZSA-N 2 1 464.654 4.580 50 0 JJAAMP CC[NH+]1CCC[C@@H](C[N@H+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152396 555926043 /nfs/dbraw/zinc/92/60/43/555926043.db2.gz ULXRAQFOZAVJIO-QFIPXVFZSA-N 2 1 464.654 4.580 50 0 JJAAMP CC[NH+]1CCC[C@@H](C[N@@H+](C)C2CCN(c3ccc(NC(=O)c4ccc(OC)cc4)cc3)CC2)C1 ZINC000012152396 555926046 /nfs/dbraw/zinc/92/60/46/555926046.db2.gz ULXRAQFOZAVJIO-QFIPXVFZSA-N 2 1 464.654 4.580 50 0 JJAAMP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991560 520527361 /nfs/dbraw/zinc/52/73/61/520527361.db2.gz PWAASNKCAHDZNL-AREMUKBSSA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991560 520527369 /nfs/dbraw/zinc/52/73/69/520527369.db2.gz PWAASNKCAHDZNL-AREMUKBSSA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991560 520527379 /nfs/dbraw/zinc/52/73/79/520527379.db2.gz PWAASNKCAHDZNL-AREMUKBSSA-N 2 1 486.660 4.710 50 0 JJAAMP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc4cccnc42)CCO3)C1 ZINC000014991560 520527385 /nfs/dbraw/zinc/52/73/85/520527385.db2.gz PWAASNKCAHDZNL-AREMUKBSSA-N 2 1 486.660 4.710 50 0 JJAAMP Fc1cccc(-c2noc(-c3ccc(NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)nc3)n2)c1 ZINC000035461221 526381902 /nfs/dbraw/zinc/38/19/02/526381902.db2.gz QJXSQQORQRPUTM-UHFFFAOYSA-N 2 1 464.589 4.690 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1F ZINC000011871853 555847078 /nfs/dbraw/zinc/84/70/78/555847078.db2.gz VZTBDAMHKODAEZ-HHHXNRCGSA-N 2 1 482.619 4.971 50 0 JJAAMP CC(=O)Nc1ccc(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1 ZINC000014994083 519715772 /nfs/dbraw/zinc/71/57/72/519715772.db2.gz VUIJVSKSQFNMQA-GDLZYMKVSA-N 2 1 491.655 4.781 50 0 JJAAMP C[N@@H+](Cc1cccs1)Cc1ccc(OCC[C@@H]2CCCCN2C(=O)C2CC[NH+](C)CC2)cc1 ZINC000014884234 523447335 /nfs/dbraw/zinc/44/73/35/523447335.db2.gz YHIOCUXMQVOUBK-DEOSSOPVSA-N 2 1 469.695 4.872 50 0 JJAAMP O=C(C[N@H+]1CCC[C@@H]1c1cccs1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057318501 569598583 /nfs/dbraw/zinc/59/85/83/569598583.db2.gz KPLWDYIVIWWSHC-RUZDIDTESA-N 2 1 460.647 4.846 50 0 JJAAMP C[N@@H+](CCCNCc1cccn1-c1nnc(N2CC[NH+](C3CCCCC3)CC2)s1)C1CCCCC1 ZINC000063584648 569615560 /nfs/dbraw/zinc/61/55/60/569615560.db2.gz CLCGOGNKJMVWMU-UHFFFAOYSA-N 2 1 499.773 4.528 50 0 JJAAMP C[N@H+](CCC[NH2+]Cc1cccn1-c1nnc(N2CC[NH+](C3CCCCC3)CC2)s1)C1CCCCC1 ZINC000063584648 569615561 /nfs/dbraw/zinc/61/55/61/569615561.db2.gz CLCGOGNKJMVWMU-UHFFFAOYSA-N 3 1 499.773 4.528 50 0 JJAAMP C[N@@H+](CCC[NH2+]Cc1cccn1-c1nnc(N2CC[NH+](C3CCCCC3)CC2)s1)C1CCCCC1 ZINC000063584648 569615562 /nfs/dbraw/zinc/61/55/62/569615562.db2.gz CLCGOGNKJMVWMU-UHFFFAOYSA-N 3 1 499.773 4.528 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@@H](O)COc3ccccc3)C2)cc1 ZINC000104983926 569848424 /nfs/dbraw/zinc/84/84/24/569848424.db2.gz RABCUAMOFGKPAM-XNMGPUDCSA-N 2 1 494.035 4.841 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@@H](C[N@H+](Cc3cccc(Cl)c3)C[C@@H](O)COc3ccccc3)C2)cc1 ZINC000104983926 569848427 /nfs/dbraw/zinc/84/84/27/569848427.db2.gz RABCUAMOFGKPAM-XNMGPUDCSA-N 2 1 494.035 4.841 50 0 JJAAMP COc1cccc([C@H]2C[N@@H+](Cc3cccc(C)c3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000105018971 569851193 /nfs/dbraw/zinc/85/11/93/569851193.db2.gz JCLLBVSDIJPBIW-XRKRLSELSA-N 2 1 477.693 4.800 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@@H](O)COc3ccccc3)C2)cc1 ZINC000169677684 569868926 /nfs/dbraw/zinc/86/89/26/569868926.db2.gz RABCUAMOFGKPAM-VPUSJEBWSA-N 2 1 494.035 4.841 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@H](C[N@H+](Cc3cccc(Cl)c3)C[C@@H](O)COc3ccccc3)C2)cc1 ZINC000169677684 569868927 /nfs/dbraw/zinc/86/89/27/569868927.db2.gz RABCUAMOFGKPAM-VPUSJEBWSA-N 2 1 494.035 4.841 50 0 JJAAMP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H](c4ccncc4)c4ccccc4C)CC3)cc2)CC1 ZINC000299784040 570176685 /nfs/dbraw/zinc/17/66/85/570176685.db2.gz WHTOLAPCADRDIE-PMERELPUSA-N 2 1 497.687 4.516 50 0 JJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@H+](C)CCc2ccccc2)CC1 ZINC000009731736 526731841 /nfs/dbraw/zinc/73/18/41/526731841.db2.gz STSCORVUSCRKQD-UHFFFAOYSA-N 2 1 495.067 4.806 50 0 JJAAMP Fc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000013113467 556318176 /nfs/dbraw/zinc/31/81/76/556318176.db2.gz BFUJAZRZEOHCFQ-UHFFFAOYSA-N 2 1 456.565 4.800 50 0 JJAAMP COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C ZINC000012027237 562958685 /nfs/dbraw/zinc/95/86/85/562958685.db2.gz IXRIBDDMALBTME-UHFFFAOYSA-N 2 1 487.644 4.585 50 0 JJAAMP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1C ZINC000012027237 562958686 /nfs/dbraw/zinc/95/86/86/562958686.db2.gz IXRIBDDMALBTME-UHFFFAOYSA-N 2 1 487.644 4.585 50 0 JJAAMP Cc1cccc(C[N@@H+]2CCc3ccc(O[C@H](C)C(=O)NCC[NH+](C)C)cc3[C@H]2c2ccccc2)c1 ZINC000105023305 569851447 /nfs/dbraw/zinc/85/14/47/569851447.db2.gz FYLCSTMLYBVCCG-RNWIMVQKSA-N 2 1 471.645 4.588 50 0 JJAAMP Cc1cccc(C[N@@H+]2CCc3ccc(O[C@H](C)C(=O)NCC[NH+](C)C)cc3[C@@H]2c2ccccc2)c1 ZINC000105023309 569851462 /nfs/dbraw/zinc/85/14/62/569851462.db2.gz FYLCSTMLYBVCCG-BTYSJIOQSA-N 2 1 471.645 4.588 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014889327 522370118 /nfs/dbraw/zinc/37/01/18/522370118.db2.gz BANMBXSEEXIAGP-AREMUKBSSA-N 2 1 480.628 4.537 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1O ZINC000014965145 522370554 /nfs/dbraw/zinc/37/05/54/522370554.db2.gz RXRSVVSDTHAISV-SANMLTNESA-N 2 1 480.628 4.537 50 0 JJAAMP Cn1c(SCC[NH+]2CCCCC2)nnc1C1CC[NH+](C/C(Cl)=C/c2ccccc2)CC1 ZINC000011813277 555828750 /nfs/dbraw/zinc/82/87/50/555828750.db2.gz KPZFHTJCBNCCDI-PYCFMQQDSA-N 2 1 460.091 4.852 50 0 JJAAMP Cc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c(C)c1 ZINC000011912954 555862252 /nfs/dbraw/zinc/86/22/52/555862252.db2.gz JJYPOYJLLFJXQO-UHFFFAOYSA-N 2 1 457.618 4.577 50 0 JJAAMP CCn1nc(C)c(C[NH+]2CCC([C@H](Cc3ccccc3)[N@@H+](CCOC)Cc3ccccn3)CC2)c1C ZINC000012242908 555945824 /nfs/dbraw/zinc/94/58/24/555945824.db2.gz XGOVSWMNPHYVGB-PMERELPUSA-N 2 1 489.708 4.887 50 0 JJAAMP COc1cc(C[NH2+]Cc2ccc(C[NH+]3CCOCC3)cc2)ccc1OCCOc1ccccc1Cl ZINC000023908066 556100048 /nfs/dbraw/zinc/10/00/48/556100048.db2.gz YQXDSMKWDPTSQH-UHFFFAOYSA-N 2 1 497.035 4.928 50 0 JJAAMP 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 194362343 /nfs/dbraw/zinc/36/23/43/194362343.db2.gz AUVVAXYIELKVAI-UWBTVBNJSA-N 2 1 480.649 4.943 50 0 biogenic,in-vitro JJAAMP CC1(C)Cc2c3c(ncn4nc(CC[N@H+]5CCCC[C@H]5c5cccnc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000020828939 195229639 /nfs/dbraw/zinc/22/96/39/195229639.db2.gz XFCAJGTYVZEBHZ-IBGZPJMESA-N 2 1 475.666 4.663 50 0 JJAAMP CC(=O)N1CCC([NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[N@H+](C)C3)C2)CC1 ZINC000014979161 519511842 /nfs/dbraw/zinc/51/18/42/519511842.db2.gz UZGOQBMBRVAMIJ-JOCHJYFZSA-N 2 1 497.705 4.649 50 0 JJAAMP CC(=O)N1CCC([N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)CC1 ZINC000014979161 519511850 /nfs/dbraw/zinc/51/18/50/519511850.db2.gz UZGOQBMBRVAMIJ-JOCHJYFZSA-N 2 1 497.705 4.649 50 0 JJAAMP CC(=O)N1CCC([N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)CC1 ZINC000014979161 519511858 /nfs/dbraw/zinc/51/18/58/519511858.db2.gz UZGOQBMBRVAMIJ-JOCHJYFZSA-N 2 1 497.705 4.649 50 0 JJAAMP CC(=O)N1CCC([NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[N@H+](C)C3)C2)CC1 ZINC000014979164 519512008 /nfs/dbraw/zinc/51/20/08/519512008.db2.gz UZGOQBMBRVAMIJ-QFIPXVFZSA-N 2 1 497.705 4.649 50 0 JJAAMP CC(=O)N1CCC([N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[NH+](C)C3)C2)CC1 ZINC000014979164 519512016 /nfs/dbraw/zinc/51/20/16/519512016.db2.gz UZGOQBMBRVAMIJ-QFIPXVFZSA-N 2 1 497.705 4.649 50 0 JJAAMP CC(=O)N1CCC([N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[NH+](C)C3)C2)CC1 ZINC000014979164 519512025 /nfs/dbraw/zinc/51/20/25/519512025.db2.gz UZGOQBMBRVAMIJ-QFIPXVFZSA-N 2 1 497.705 4.649 50 0 JJAAMP COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c(C)nn(C)c2Cl)CC1 ZINC000012244622 523760274 /nfs/dbraw/zinc/76/02/74/523760274.db2.gz FBDUEJNOJLYMGS-HHHXNRCGSA-N 2 1 496.099 4.749 50 0 JJAAMP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)C1=Cc2sc3c(c2CS1)CCCC3 ZINC000009211393 554981214 /nfs/dbraw/zinc/98/12/14/554981214.db2.gz VHGPUYMLMPLOLB-UHFFFAOYSA-N 2 1 459.725 4.671 50 0 JJAAMP O=C([C@H]1CC12CC[NH+](Cc1cccc3ccccc31)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011869281 555845704 /nfs/dbraw/zinc/84/57/04/555845704.db2.gz FKAZEAYJCVQSSP-MUUNZHRXSA-N 2 1 453.630 4.786 50 0 JJAAMP Cc1cccc(C[N@@H+]2CCc3ccc(O[C@@H](C)C(=O)NCC[NH+](C)C)cc3[C@@H]2c2ccccc2)c1 ZINC000034670066 569640690 /nfs/dbraw/zinc/64/06/90/569640690.db2.gz FYLCSTMLYBVCCG-IADCTJSHSA-N 2 1 471.645 4.588 50 0 JJAAMP Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C3CC[NH+](Cc4cn(C)c5ccc(Cl)cc45)CC3)C2)cc1 ZINC000065060098 569655138 /nfs/dbraw/zinc/65/51/38/569655138.db2.gz HDFVQSXHYNJPPW-HSZRJFAPSA-N 2 1 493.095 4.990 50 0 JJAAMP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(OC)cc1)C(C)C ZINC000034836803 569665858 /nfs/dbraw/zinc/66/58/58/569665858.db2.gz YJSDONAYEZOSTQ-UHFFFAOYSA-N 2 1 475.681 4.996 50 0 JJAAMP COc1cccc([C@@H]2C[N@@H+](Cc3cccc(C)c3)C[C@@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000037524135 569793029 /nfs/dbraw/zinc/79/30/29/569793029.db2.gz JCLLBVSDIJPBIW-PXJZQJOASA-N 2 1 477.693 4.800 50 0 JJAAMP C[N@@H+](C[C@H](O)COc1cccc(C[NH2+]Cc2ccccc2C(F)(F)F)c1)C1CCCCC1 ZINC000014960871 523097988 /nfs/dbraw/zinc/09/79/88/523097988.db2.gz OFESCQHQZIOSBH-QFIPXVFZSA-N 2 1 450.545 4.999 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020100455 555633555 /nfs/dbraw/zinc/63/35/55/555633555.db2.gz LBRZEVPOTFRNNF-UHFFFAOYSA-N 2 1 471.620 4.972 50 0 JJAAMP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccc(OC)cc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836383 569665298 /nfs/dbraw/zinc/66/52/98/569665298.db2.gz MZYCBKQLLCHGHQ-UHFFFAOYSA-N 2 1 479.644 4.881 50 0 JJAAMP 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 194362238 /nfs/dbraw/zinc/36/22/38/194362238.db2.gz AUVVAXYIELKVAI-CKBKHPSWSA-N 2 1 480.649 4.943 50 0 biogenic,world JJAAMP COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014996817 523760357 /nfs/dbraw/zinc/76/03/57/523760357.db2.gz JJFPLMQKZTYZSL-MUUNZHRXSA-N 2 1 487.644 4.782 50 0 JJAAMP COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c(C)nn(C)c2Cl)CC1 ZINC000012244621 523761686 /nfs/dbraw/zinc/76/16/86/523761686.db2.gz FBDUEJNOJLYMGS-MHZLTWQESA-N 2 1 496.099 4.749 50 0 JJAAMP Cc1cc2nc(N3CCC[N@@H+](C4CC[NH+](CCc5ccccc5)CC4)CC3)nc(C)c2cc1C ZINC000014968055 525676682 /nfs/dbraw/zinc/67/66/82/525676682.db2.gz LYPXUZFHIKUBHA-UHFFFAOYSA-N 2 1 457.666 4.774 50 0 JJAAMP Cc1cc2nc(N3CCC[N@H+](C4CC[NH+](CCc5ccccc5)CC4)CC3)nc(C)c2cc1C ZINC000014968055 525676689 /nfs/dbraw/zinc/67/66/89/525676689.db2.gz LYPXUZFHIKUBHA-UHFFFAOYSA-N 2 1 457.666 4.774 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012285469 526302824 /nfs/dbraw/zinc/30/28/24/526302824.db2.gz LSBXNASCHUFZKA-UHFFFAOYSA-N 2 1 497.639 4.561 50 0 JJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000009731727 526731170 /nfs/dbraw/zinc/73/11/70/526731170.db2.gz OSBYGHIBYVOOJJ-GOSISDBHSA-N 2 1 459.034 4.506 50 0 JJAAMP Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccc(F)cc1)C1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000014992737 527691829 /nfs/dbraw/zinc/69/18/29/527691829.db2.gz VUWFWSKUSYTAIS-HHHXNRCGSA-N 2 1 450.602 4.529 50 0 JJAAMP COc1ccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008916627 554810996 /nfs/dbraw/zinc/81/09/96/554810996.db2.gz SUVBDWQXLWTGRI-NDEPHWFRSA-N 2 1 470.592 4.873 50 0 JJAAMP CN(C)C(=O)Oc1ccccc1C[NH+](C)CCCCCC[N@H+](C)Cc1ccccc1OC(=O)N(C)C ZINC000009216746 554985280 /nfs/dbraw/zinc/98/52/80/554985280.db2.gz ASNSKBOIPFMPBT-UHFFFAOYSA-N 2 1 498.668 4.932 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020100546 555633536 /nfs/dbraw/zinc/63/35/36/555633536.db2.gz AKAODWICOIEKFM-UHFFFAOYSA-N 2 1 453.630 4.832 50 0 JJAAMP COc1cc2cc(C[NH2+]C[C@@H]3CCC[N@H+]4CCCC[C@H]34)c(=O)n(CC3CCCCC3)c2cc1OC ZINC000011967249 555872522 /nfs/dbraw/zinc/87/25/22/555872522.db2.gz QAHUHIXYZAWQHI-WIOPSUGQSA-N 2 1 481.681 4.953 50 0 JJAAMP Cc1ccc([C@@H](C)CC[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)o1 ZINC000012039589 555892236 /nfs/dbraw/zinc/89/22/36/555892236.db2.gz TZMJRXYFZNDVQP-QFIPXVFZSA-N 2 1 475.633 4.855 50 0 JJAAMP COc1cccc([C@@H]2C[N@@H+](Cc3cccc(C)c3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000037524136 569793064 /nfs/dbraw/zinc/79/30/64/569793064.db2.gz JCLLBVSDIJPBIW-YTMVLYRLSA-N 2 1 477.693 4.800 50 0 JJAAMP COc1cccc([C@H]2C[N@@H+](Cc3cccc(C)c3)C[C@H]2CN(CC[NH+]2CCCC2)C(=O)C(C)C)c1 ZINC000247903087 570071066 /nfs/dbraw/zinc/07/10/66/570071066.db2.gz JCLLBVSDIJPBIW-LMSSTIIKSA-N 2 1 477.693 4.800 50 0 JJAAMP CC(=O)Nc1ccc(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)cc1 ZINC000014994082 519715900 /nfs/dbraw/zinc/71/59/00/519715900.db2.gz VUIJVSKSQFNMQA-LJAQVGFWSA-N 2 1 491.655 4.781 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015856082 556024241 /nfs/dbraw/zinc/02/42/41/556024241.db2.gz RWXGYKPZZJZULC-UHFFFAOYSA-N 2 1 483.656 4.822 50 0 JJAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000015865843 556042433 /nfs/dbraw/zinc/04/24/33/556042433.db2.gz GXQLXDWKYUXVSZ-MHZLTWQESA-N 2 1 472.677 4.811 50 0 JJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000015944518 556080932 /nfs/dbraw/zinc/08/09/32/556080932.db2.gz IASAVWBJKSJBLV-BGYRXZFFSA-N 2 1 487.088 5.000 50 0 JJAAMP c1c(C[NH2+]Cc2ccccc2C[NH+]2CCOCC2)c(-c2ccccc2)nn1Cc1ccccc1 ZINC000013118089 556330875 /nfs/dbraw/zinc/33/08/75/556330875.db2.gz GNHKKDLRBQWYKM-UHFFFAOYSA-N 2 1 452.602 4.720 50 0 JJAAMP O=C(C[N@H+]1CCC[C@H]1c1cccs1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057318502 569598527 /nfs/dbraw/zinc/59/85/27/569598527.db2.gz KPLWDYIVIWWSHC-VWLOTQADSA-N 2 1 460.647 4.846 50 0 JJAAMP COC(=O)CC[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000247867703 570070271 /nfs/dbraw/zinc/07/02/71/570070271.db2.gz YLTSIGBAKSDRNV-RCZVLFRGSA-N 2 1 489.582 4.671 50 0 JJAAMP COC(=O)CC[C@@H]1CN(Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000247867703 570070273 /nfs/dbraw/zinc/07/02/73/570070273.db2.gz YLTSIGBAKSDRNV-RCZVLFRGSA-N 2 1 489.582 4.671 50 0 JJAAMP CC[N@H+]1CCC[C@H]1CNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000046055817 521654685 /nfs/dbraw/zinc/65/46/85/521654685.db2.gz KWEQVAZZUOHLTA-MHZLTWQESA-N 2 1 472.677 4.811 50 0 JJAAMP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014743062 524056537 /nfs/dbraw/zinc/05/65/37/524056537.db2.gz VFTLFCDBGWRKJF-JYFHCDHNSA-N 2 1 477.624 4.564 50 0 JJAAMP O=C(C1CC[NH+](Cc2ccccc2F)CC1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020100500 526303993 /nfs/dbraw/zinc/30/39/93/526303993.db2.gz FZRGOKSNLBWSEX-UHFFFAOYSA-N 2 1 471.620 4.972 50 0 JJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000009731725 526731545 /nfs/dbraw/zinc/73/15/45/526731545.db2.gz OSBYGHIBYVOOJJ-SFHVURJKSA-N 2 1 459.034 4.506 50 0 JJAAMP COc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 ZINC000008984744 554848677 /nfs/dbraw/zinc/84/86/77/554848677.db2.gz SMSBRZOLVDSIGI-UHFFFAOYSA-N 2 1 483.656 4.841 50 0 JJAAMP COc1ccccc1C[NH+]1CCC(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000013894235 555641906 /nfs/dbraw/zinc/64/19/06/555641906.db2.gz TWRNEJFEPSEJTR-UHFFFAOYSA-N 2 1 483.656 4.841 50 0 JJAAMP CC[C@@H]1CCCC[N@H+]1CCCNC(=S)Nc1ccc2nc(N3CC[NH+](CC)CC3)cc(C)c2c1 ZINC000020153591 555672674 /nfs/dbraw/zinc/67/26/74/555672674.db2.gz BBWHXOQENNFADX-HSZRJFAPSA-N 2 1 482.742 4.626 50 0 JJAAMP COc1cc(Cl)c(C[N@@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1OC ZINC000012042482 555894849 /nfs/dbraw/zinc/89/48/49/555894849.db2.gz JCFNZRFRUDXPHJ-SFHVURJKSA-N 2 1 477.074 4.715 50 0 JJAAMP COc1cc(Cl)c(C[N@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1OC ZINC000012042482 555894854 /nfs/dbraw/zinc/89/48/54/555894854.db2.gz JCFNZRFRUDXPHJ-SFHVURJKSA-N 2 1 477.074 4.715 50 0 JJAAMP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccc(O)cc1 ZINC000034836869 569666356 /nfs/dbraw/zinc/66/63/56/569666356.db2.gz HMZLXXFGZDGMEQ-UHFFFAOYSA-N 2 1 461.654 4.694 50 0 JJAAMP CC[NH+]1CCN(C(=O)C2CC[NH+](Cc3cc4ccccc4n3Cc3cccc(Cl)c3)CC2)CC1 ZINC000035561571 569704494 /nfs/dbraw/zinc/70/44/94/569704494.db2.gz HLHMAMIYULDFQM-UHFFFAOYSA-N 2 1 479.068 4.719 50 0 JJAAMP CC[NH+]1CCN(c2ccc(NC(=O)C[N@@H+](CCc3cccs3)Cc3cccs3)cc2)CC1 ZINC000036386391 569774274 /nfs/dbraw/zinc/77/42/74/569774274.db2.gz ZKCLWQGYUYTGLG-UHFFFAOYSA-N 2 1 468.692 4.635 50 0 JJAAMP CC1(C)Cc2c3c(ncn4nc(CC[N@H+]5CCCC[C@@H]5c5cccnc5)nc34)sc2C(C)(C)[NH2+]1 ZINC000020828936 195229662 /nfs/dbraw/zinc/22/96/62/195229662.db2.gz XFCAJGTYVZEBHZ-LJQANCHMSA-N 2 1 475.666 4.663 50 0 JJAAMP CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000058217465 195373823 /nfs/dbraw/zinc/37/38/23/195373823.db2.gz JVZRARCVOJHXPK-UMTXDNHDSA-N 2 1 465.638 4.586 50 0 JJAAMP CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000058217465 195373826 /nfs/dbraw/zinc/37/38/26/195373826.db2.gz JVZRARCVOJHXPK-UMTXDNHDSA-N 2 1 465.638 4.586 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@@H](C[N@@H+](Cc3cccc(Cl)c3)C[C@H](O)COc3ccccc3)C2)cc1 ZINC000036146723 522159209 /nfs/dbraw/zinc/15/92/09/522159209.db2.gz RABCUAMOFGKPAM-AHKZPQOWSA-N 2 1 494.035 4.841 50 0 JJAAMP CN(C)c1ccc(C2=[NH+]O[C@@H](C[N@H+](Cc3cccc(Cl)c3)C[C@H](O)COc3ccccc3)C2)cc1 ZINC000036146723 522159217 /nfs/dbraw/zinc/15/92/17/522159217.db2.gz RABCUAMOFGKPAM-AHKZPQOWSA-N 2 1 494.035 4.841 50 0 JJAAMP Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000014981079 527691742 /nfs/dbraw/zinc/69/17/42/527691742.db2.gz OXDBPCGRFCAMRX-SANMLTNESA-N 2 1 478.612 4.552 50 0 JJAAMP COc1cc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)ccc1F ZINC000011871855 555847141 /nfs/dbraw/zinc/84/71/41/555847141.db2.gz VZTBDAMHKODAEZ-MHZLTWQESA-N 2 1 482.619 4.971 50 0 JJAAMP O=C(C1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000015856079 556024223 /nfs/dbraw/zinc/02/42/23/556024223.db2.gz XHZFXENDNYKYAC-UHFFFAOYSA-N 2 1 483.656 4.822 50 0 JJAAMP Cc1c(Nc2ccc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013112537 556314062 /nfs/dbraw/zinc/31/40/62/556314062.db2.gz XWZZSBQYEVHVGW-UHFFFAOYSA-N 2 1 481.644 4.982 50 0 JJAAMP COc1ccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000057256204 569595007 /nfs/dbraw/zinc/59/50/07/569595007.db2.gz YLRMWGSKFXWGGQ-MUUNZHRXSA-N 2 1 470.592 4.873 50 0 biogenic JJAAMP Cn1cc(C[NH+]2CCC(C(=O)NCCC[N@H+]3CCc4ccccc4C3)CC2)c2cc(Cl)ccc21 ZINC000065060092 569655093 /nfs/dbraw/zinc/65/50/93/569655093.db2.gz XTRBWQHWJSDYHR-UHFFFAOYSA-N 2 1 479.068 4.608 50 0 JJAAMP CCn1c(C)c(C[NH+]2CCC(C(=O)NCCC[N@H+]3CCc4ccccc4C3)CC2)c2ccccc21 ZINC000065060134 569655162 /nfs/dbraw/zinc/65/51/62/569655162.db2.gz RLWXSPKMSAPUNU-UHFFFAOYSA-N 2 1 472.677 4.746 50 0 JJAAMP COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014996814 523760779 /nfs/dbraw/zinc/76/07/79/523760779.db2.gz JJFPLMQKZTYZSL-NDEPHWFRSA-N 2 1 487.644 4.782 50 0 JJAAMP C[C@H](c1cccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCC[NH+](C)C ZINC000014879329 526152687 /nfs/dbraw/zinc/15/26/87/526152687.db2.gz MJOLEKBPBPXRPG-HXUWFJFHSA-N 2 1 451.636 4.665 50 0 JJAAMP O=C([C@@H]1CC12CC[NH+](Cc1cccc3ccccc31)CC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000011869279 555845690 /nfs/dbraw/zinc/84/56/90/555845690.db2.gz FKAZEAYJCVQSSP-NDEPHWFRSA-N 2 1 453.630 4.786 50 0 JJAAMP C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(Cl)cc34)CC2)C1 ZINC000035426860 569693966 /nfs/dbraw/zinc/69/39/66/569693966.db2.gz YIOVDAFPOYMITB-BGYRXZFFSA-N 2 1 459.078 4.528 50 0 JJAAMP O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000299777289 570176194 /nfs/dbraw/zinc/17/61/94/570176194.db2.gz OHQKMQNWXZHQFY-SANMLTNESA-N 2 1 488.720 4.872 50 0 JJAAMP