smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1cnc2ccccc2c1 ZINC000011933380 521632937 /nfs/dbraw/zinc/63/29/37/521632937.db2.gz DVBACEXERTWTDW-XMMPIXPASA-N 1 3 438.616 3.520 50 0 IHAAHO CN(C)c1ccccc1C(=O)N(CC[NH+](C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012319301 521749281 /nfs/dbraw/zinc/74/92/81/521749281.db2.gz RAUNRTKRYRQWNQ-NRFANRHFSA-N 1 3 440.607 3.808 50 0 IHAAHO O=C(CCC1CC[NH+](Cc2ccc3nonc3c2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000012707780 526408649 /nfs/dbraw/zinc/40/86/49/526408649.db2.gz XKUFVIADJZEJSZ-QHCPKHFHSA-N 1 3 447.583 3.606 50 0 IHAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]CCCOc2cccnc2)cc1 ZINC000011844501 556367550 /nfs/dbraw/zinc/36/75/50/556367550.db2.gz PCCPBDUFEBVSKU-DEOSSOPVSA-N 1 3 435.568 3.512 50 0 IHAAHO Cc1cccc(-c2ncc(CN3CCC[C@@H](CCC(=O)N(C)C4CC[NH+](C)CC4)C3)cn2)c1 ZINC000023145009 557068248 /nfs/dbraw/zinc/06/82/48/557068248.db2.gz MZENPEUZBWFCOF-QFIPXVFZSA-N 1 3 449.643 3.997 50 0 IHAAHO CCc1cc(C(=O)N(CCN2CCCCC2)C[C@H]2CCC[N@@H+](C3CCCC3)C2)n(C)n1 ZINC000012193778 523751556 /nfs/dbraw/zinc/75/15/56/523751556.db2.gz NMHJUYGBCJQNTJ-NRFANRHFSA-N 1 3 429.653 3.565 50 0 IHAAHO CCc1cc(C(=O)N(CCN2CCCCC2)C[C@H]2CCC[N@H+](C3CCCC3)C2)n(C)n1 ZINC000012193778 523751563 /nfs/dbraw/zinc/75/15/63/523751563.db2.gz NMHJUYGBCJQNTJ-NRFANRHFSA-N 1 3 429.653 3.565 50 0 IHAAHO C[N@@H+]1CCC[C@@H](CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012588083 523814145 /nfs/dbraw/zinc/81/41/45/523814145.db2.gz VMUDLOLXOOXCAA-QHCPKHFHSA-N 1 3 435.612 3.844 50 0 IHAAHO C[N@H+]1CCC[C@@H](CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012588083 523814148 /nfs/dbraw/zinc/81/41/48/523814148.db2.gz VMUDLOLXOOXCAA-QHCPKHFHSA-N 1 3 435.612 3.844 50 0 IHAAHO Cn1c(SCC[NH+]2CCCCC2)nnc1C1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012279501 527084604 /nfs/dbraw/zinc/08/46/04/527084604.db2.gz WWCAPSNCMVPXMW-UHFFFAOYSA-N 1 3 443.617 3.501 50 0 IHAAHO COc1ccc(C[NH2+]CC2C3CC4CC(C3)CC2C4)cc1OC[C@H](O)CN1CCCC1 ZINC000011661904 556343634 /nfs/dbraw/zinc/34/36/34/556343634.db2.gz YETQDFWLWNDBCK-ASTQULEJSA-N 1 3 428.617 3.693 50 0 IHAAHO COCC[N@@H+](Cc1ccccc1OCCO)CC1CCN(Cc2ccccc2F)CC1 ZINC000014963662 557231249 /nfs/dbraw/zinc/23/12/49/557231249.db2.gz RBSRRXYXRANHKC-UHFFFAOYSA-N 1 3 430.564 3.557 50 0 IHAAHO COCC[N@H+](Cc1ccccc1OCCO)CC1CCN(Cc2ccccc2F)CC1 ZINC000014963662 557231253 /nfs/dbraw/zinc/23/12/53/557231253.db2.gz RBSRRXYXRANHKC-UHFFFAOYSA-N 1 3 430.564 3.557 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000015065049 568635168 /nfs/dbraw/zinc/63/51/68/568635168.db2.gz DQRSTTRALZIWGQ-HSZRJFAPSA-N 1 3 442.600 3.870 50 0 IHAAHO COCC[N@@H+](Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2F)CC1 ZINC000014963597 556465022 /nfs/dbraw/zinc/46/50/22/556465022.db2.gz HNVWCHNNXGQRHZ-UHFFFAOYSA-N 1 3 437.563 3.767 50 0 IHAAHO COCC[N@H+](Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2F)CC1 ZINC000014963597 556465025 /nfs/dbraw/zinc/46/50/25/556465025.db2.gz HNVWCHNNXGQRHZ-UHFFFAOYSA-N 1 3 437.563 3.767 50 0 IHAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)COc1ccccc1 ZINC000015075306 556498807 /nfs/dbraw/zinc/49/88/07/556498807.db2.gz WEPSWFZGBPFCAX-OAQYLSRUSA-N 1 3 427.564 3.507 50 0 IHAAHO CCn1nc(C)c(CN(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)c1C ZINC000023359373 557087489 /nfs/dbraw/zinc/08/74/89/557087489.db2.gz MQENILSMMXFNKC-QFIPXVFZSA-N 1 3 429.628 3.935 50 0 IHAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccccc1F ZINC000012314850 521748749 /nfs/dbraw/zinc/74/87/49/521748749.db2.gz SSGGABRAROLMCN-HXUWFJFHSA-N 1 3 429.555 3.810 50 0 IHAAHO COc1cc(CN(C)CCc2ccccn2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012449232 522351552 /nfs/dbraw/zinc/35/15/52/522351552.db2.gz TZZTYYIRGSFNRE-DEOSSOPVSA-N 1 3 441.616 3.771 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012594088 522454210 /nfs/dbraw/zinc/45/42/10/522454210.db2.gz AGSFPQOBDIHKKN-HSZRJFAPSA-N 1 3 442.600 3.868 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012594088 522454218 /nfs/dbraw/zinc/45/42/18/522454218.db2.gz AGSFPQOBDIHKKN-HSZRJFAPSA-N 1 3 442.600 3.868 50 0 IHAAHO COc1ccc(C[NH2+]C2Cc3ccccc3C2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012459502 524069142 /nfs/dbraw/zinc/06/91/42/524069142.db2.gz ZBXQOQJSLRZVMB-SANMLTNESA-N 1 3 446.591 3.824 50 0 IHAAHO COc1ccc(CNCc2cccc(F)c2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000011874261 556370330 /nfs/dbraw/zinc/37/03/30/556370330.db2.gz XLVQPRGYVUXYCG-DEOSSOPVSA-N 1 3 438.543 3.996 50 0 IHAAHO COc1ccc(CNCc2cccc(F)c2)cc1OC[C@@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000011874261 556370334 /nfs/dbraw/zinc/37/03/34/556370334.db2.gz XLVQPRGYVUXYCG-DEOSSOPVSA-N 1 3 438.543 3.996 50 0 IHAAHO O[C@@H](COc1cccc(C[NH2+]CCOc2ccccc2)c1)CN1CCc2ccccc2C1 ZINC000015074056 556498169 /nfs/dbraw/zinc/49/81/69/556498169.db2.gz ARPHLMHKFPDYRY-RUZDIDTESA-N 1 3 432.564 3.653 50 0 IHAAHO COCCN(Cc1cc(CC(C)C)[nH]n1)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000023338583 557085249 /nfs/dbraw/zinc/08/52/49/557085249.db2.gz OWWMDUYMJCYHCK-UHFFFAOYSA-N 1 3 428.621 3.977 50 0 IHAAHO COc1ccc(C[NH2+]CCc2ncccc2C)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000019229341 569316470 /nfs/dbraw/zinc/31/64/70/569316470.db2.gz WVWDFCKCCLKTLK-DEOSSOPVSA-N 1 3 449.595 3.603 50 0 IHAAHO C[NH+]1CCC(N2CCC(NC(=O)Nc3cccc(NC(=O)c4ccccc4)c3)CC2)CC1 ZINC000095957700 569376958 /nfs/dbraw/zinc/37/69/58/569376958.db2.gz IBHSNQOSPCXQBK-UHFFFAOYSA-N 1 3 435.572 3.619 50 0 IHAAHO CC[NH+](CC)C[C@@H](O)COc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1OC ZINC000012210151 520721824 /nfs/dbraw/zinc/72/18/24/520721824.db2.gz DBXIHDDWLNUXGR-HSZRJFAPSA-N 1 3 437.584 3.957 50 0 IHAAHO COc1ccccc1CN1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2cc(C(C)C)no2)C1 ZINC000012315334 524450219 /nfs/dbraw/zinc/45/02/19/524450219.db2.gz UPEVVTFCRGFEGM-FQEVSTJZSA-N 1 3 442.604 3.723 50 0 IHAAHO Cc1cc(C)n(CCN(C)Cc2cccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012476620 524525906 /nfs/dbraw/zinc/52/59/06/524525906.db2.gz KIPYOOZCHQTXTQ-XMMPIXPASA-N 1 3 428.621 3.636 50 0 IHAAHO Cc1cc(C)n(CCN(C)Cc2cccc(OC[C@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012476620 524525917 /nfs/dbraw/zinc/52/59/17/524525917.db2.gz KIPYOOZCHQTXTQ-XMMPIXPASA-N 1 3 428.621 3.636 50 0 IHAAHO COc1ccc(CCN2CCC[C@H](C[N@H+](C)Cc3ccc(N4CCNC4=O)cc3)C2)cc1 ZINC000014967235 556466013 /nfs/dbraw/zinc/46/60/13/556466013.db2.gz BZOZVKUSOFSRHI-HSZRJFAPSA-N 1 3 436.600 3.611 50 0 IHAAHO COc1ccc(CCN2CCC[C@H](C[N@@H+](C)Cc3ccc(N4CCNC4=O)cc3)C2)cc1 ZINC000014967235 556466016 /nfs/dbraw/zinc/46/60/16/556466016.db2.gz BZOZVKUSOFSRHI-HSZRJFAPSA-N 1 3 436.600 3.611 50 0 IHAAHO O[C@H](COc1cccc(C[NH2+]CCOc2ccccc2)c1)CN1CCc2ccccc2C1 ZINC000015074057 556498033 /nfs/dbraw/zinc/49/80/33/556498033.db2.gz ARPHLMHKFPDYRY-VWLOTQADSA-N 1 3 432.564 3.653 50 0 IHAAHO CN1CCC([NH+]2CCC(CN(Cc3ccncc3)Cc3ccc4c(c3)CCO4)CC2)CC1 ZINC000019794713 556916022 /nfs/dbraw/zinc/91/60/22/556916022.db2.gz STWMCHYRROZZNV-UHFFFAOYSA-N 1 3 434.628 3.825 50 0 IHAAHO C[N@H+](CCc1ccccn1)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000012304482 522964349 /nfs/dbraw/zinc/96/43/49/522964349.db2.gz DUANZBTZHWHVBU-SANMLTNESA-N 1 3 431.580 3.554 50 0 IHAAHO C[N@@H+](CCc1ccccn1)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000012304482 522964358 /nfs/dbraw/zinc/96/43/58/522964358.db2.gz DUANZBTZHWHVBU-SANMLTNESA-N 1 3 431.580 3.554 50 0 IHAAHO Cc1ccccc1C[NH+]1CCC(N2CCC(C(=O)N(C)C[C@@H]3CCCCO3)CC2)CC1 ZINC000012584665 525136949 /nfs/dbraw/zinc/13/69/49/525136949.db2.gz AWFRESAIJIJBFT-VWLOTQADSA-N 1 3 427.633 3.699 50 0 IHAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)CC1)cn2C ZINC000035457831 525602205 /nfs/dbraw/zinc/60/22/05/525602205.db2.gz CHIPIWXMPJKCOM-FQEVSTJZSA-N 1 3 440.632 3.780 50 0 IHAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)CC1)cn2C ZINC000035457831 525602215 /nfs/dbraw/zinc/60/22/15/525602215.db2.gz CHIPIWXMPJKCOM-FQEVSTJZSA-N 1 3 440.632 3.780 50 0 IHAAHO CCOc1cc(CN2CCC[C@@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)ccc1OC ZINC000012030461 556388626 /nfs/dbraw/zinc/38/86/26/556388626.db2.gz YMVZXOHMCRRIGD-FQEVSTJZSA-N 1 3 431.621 3.639 50 0 IHAAHO COc1ccc(CCN2CCC[C@@H](C[N@H+](C)Cc3ccc(N4CCNC4=O)cc3)C2)cc1 ZINC000014967231 556465962 /nfs/dbraw/zinc/46/59/62/556465962.db2.gz BZOZVKUSOFSRHI-QHCPKHFHSA-N 1 3 436.600 3.611 50 0 IHAAHO COc1ccc(CCN2CCC[C@@H](C[N@@H+](C)Cc3ccc(N4CCNC4=O)cc3)C2)cc1 ZINC000014967231 556465965 /nfs/dbraw/zinc/46/59/65/556465965.db2.gz BZOZVKUSOFSRHI-QHCPKHFHSA-N 1 3 436.600 3.611 50 0 IHAAHO CN(C)c1ccccc1C(=O)N(CC[NH+](C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000012319298 521747885 /nfs/dbraw/zinc/74/78/85/521747885.db2.gz RAUNRTKRYRQWNQ-OAQYLSRUSA-N 1 3 440.607 3.808 50 0 IHAAHO COc1ccc(C[NH2+]C2Cc3ccccc3C2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012459504 524069099 /nfs/dbraw/zinc/06/90/99/524069099.db2.gz ZBXQOQJSLRZVMB-AREMUKBSSA-N 1 3 446.591 3.824 50 0 IHAAHO COc1cccc(CN2CCC(Oc3ccc(C(=O)NCC[NH+](C)C)cc3Cl)CC2)c1 ZINC000012314802 525932417 /nfs/dbraw/zinc/93/24/17/525932417.db2.gz YKGGHTSTPDARQA-UHFFFAOYSA-N 1 3 445.991 3.683 50 0 IHAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1cc2sccc2[nH]1 ZINC000011769697 556350107 /nfs/dbraw/zinc/35/01/07/556350107.db2.gz SPMCMHFKJFYLJJ-LJQANCHMSA-N 1 3 432.634 3.514 50 0 IHAAHO Cc1cccc(-c2ncc(CN3CCC[C@H](CCC(=O)N(C)C4CC[NH+](C)CC4)C3)cn2)c1 ZINC000023145013 557068258 /nfs/dbraw/zinc/06/82/58/557068258.db2.gz MZENPEUZBWFCOF-JOCHJYFZSA-N 1 3 449.643 3.997 50 0 IHAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1ccc(Cl)c(F)c1 ZINC000012752040 521632435 /nfs/dbraw/zinc/63/24/35/521632435.db2.gz KJPCMBRXIACCQI-HXUWFJFHSA-N 1 3 440.003 3.764 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012594084 522453864 /nfs/dbraw/zinc/45/38/64/522453864.db2.gz AGSFPQOBDIHKKN-QHCPKHFHSA-N 1 3 442.600 3.868 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012594084 522453872 /nfs/dbraw/zinc/45/38/72/522453872.db2.gz AGSFPQOBDIHKKN-QHCPKHFHSA-N 1 3 442.600 3.868 50 0 IHAAHO COc1ccccc1CN1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2cc(C(C)C)no2)C1 ZINC000012315333 524449974 /nfs/dbraw/zinc/44/99/74/524449974.db2.gz UPEVVTFCRGFEGM-HXUWFJFHSA-N 1 3 442.604 3.723 50 0 IHAAHO Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000012446322 527389405 /nfs/dbraw/zinc/38/94/05/527389405.db2.gz BCKHOOZSWUMLOM-QHCPKHFHSA-N 1 3 429.653 3.551 50 0 IHAAHO Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@H]1CCC[N@H+](C2CCCC2)C1 ZINC000012446322 527389411 /nfs/dbraw/zinc/38/94/11/527389411.db2.gz BCKHOOZSWUMLOM-QHCPKHFHSA-N 1 3 429.653 3.551 50 0 IHAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000014979988 557608267 /nfs/dbraw/zinc/60/82/67/557608267.db2.gz NCDHKELAJMIGLD-QFIPXVFZSA-N 1 3 426.580 3.967 50 0 IHAAHO CC[N@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000014979988 557608270 /nfs/dbraw/zinc/60/82/70/557608270.db2.gz NCDHKELAJMIGLD-QFIPXVFZSA-N 1 3 426.580 3.967 50 0 IHAAHO CCCOc1ccc(N2C(=O)C[C@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000018220152 556687741 /nfs/dbraw/zinc/68/77/41/556687741.db2.gz HTNOROXPFQDNLC-QFIPXVFZSA-N 1 3 441.597 3.671 50 0 IHAAHO COc1ccc(C(=O)NCCN(C)C)cc1OC1CC[NH+](Cc2cc(C)ccc2C)CC1 ZINC000019812963 556919455 /nfs/dbraw/zinc/91/94/55/556919455.db2.gz QMJHLPPNBQENND-UHFFFAOYSA-N 1 3 439.600 3.647 50 0 IHAAHO COCC1CCN(Cc2ccc(OC[C@H](O)C[NH+]3CCCCCCC3)c(OC)c2)CC1 ZINC000012387137 522936107 /nfs/dbraw/zinc/93/61/07/522936107.db2.gz USVOPFRUDFYODP-HSZRJFAPSA-N 1 3 434.621 3.559 50 0 IHAAHO Cc1noc(C)c1CCC(=O)N(CC[NH+](C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012055792 556394093 /nfs/dbraw/zinc/39/40/93/556394093.db2.gz RWRYEUNHQTWVBH-NRFANRHFSA-N 1 3 444.595 3.666 50 0 IHAAHO Cc1cc(C)c(C[NH+]2CCC(N3CCC(C(=O)NC[C@H]4CCCO4)CC3)CC2)cc1C ZINC000055107770 556734984 /nfs/dbraw/zinc/73/49/84/556734984.db2.gz VFYPJBSMZCXCAL-RUZDIDTESA-N 1 3 427.633 3.583 50 0 IHAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F ZINC000012430822 521748686 /nfs/dbraw/zinc/74/86/86/521748686.db2.gz CIXNDPRINDYQIF-LJQANCHMSA-N 1 3 447.545 3.949 50 0 IHAAHO C[NH+](C)CCNC(=O)c1ccc(OC2CCN(CCCC(F)(F)F)CC2)c(Cl)c1 ZINC000012581461 521785270 /nfs/dbraw/zinc/78/52/70/521785270.db2.gz MIBGVRUDQARNOO-UHFFFAOYSA-N 1 3 435.918 3.817 50 0 IHAAHO COc1ccc(C[NH2+]CCCc2cccnc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012434847 524070267 /nfs/dbraw/zinc/07/02/67/524070267.db2.gz PERIIMWQPZOLHK-RUZDIDTESA-N 1 3 449.595 3.684 50 0 IHAAHO COc1cccc(CN(C)Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCC3)c2)c1 ZINC000012430368 525912104 /nfs/dbraw/zinc/91/21/04/525912104.db2.gz BIUJLWDMKAQXQP-JOCHJYFZSA-N 1 3 428.573 3.561 50 0 IHAAHO CC[NH+](CC)C[C@H](O)COc1cc(CN(C)CCOc2ccc(C)cc2)ccc1OC ZINC000015080195 556500702 /nfs/dbraw/zinc/50/07/02/556500702.db2.gz XKLCIUQPNLMXEO-QFIPXVFZSA-N 1 3 430.589 3.596 50 0 IHAAHO COCC1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCCCC3)c2)CC1 ZINC000012429481 557838481 /nfs/dbraw/zinc/83/84/81/557838481.db2.gz PANQYLMODJGFKU-QHCPKHFHSA-N 1 3 434.621 3.559 50 0 IHAAHO CN(C)c1cccc(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)c1 ZINC000011667392 556346548 /nfs/dbraw/zinc/34/65/48/556346548.db2.gz YZIKGQQTCFMYRA-OAQYLSRUSA-N 1 3 440.607 3.808 50 0 IHAAHO Cc1cc(-n2cccn2)ccc1C[N@H+]1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000023159460 557070262 /nfs/dbraw/zinc/07/02/62/557070262.db2.gz HRWNCVVIORCWMK-JOCHJYFZSA-N 1 3 437.632 3.726 50 0 IHAAHO Cc1cc(-n2cccn2)ccc1C[N@@H+]1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000023159460 557070263 /nfs/dbraw/zinc/07/02/63/557070263.db2.gz HRWNCVVIORCWMK-JOCHJYFZSA-N 1 3 437.632 3.726 50 0 IHAAHO CC[NH+](CC)CCOc1ccccc1NC(=O)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000065610872 569140201 /nfs/dbraw/zinc/14/02/01/569140201.db2.gz RBAGLRHIGYSJDL-SFTDATJTSA-N 1 3 446.636 3.760 50 0 IHAAHO CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000021868613 521585576 /nfs/dbraw/zinc/58/55/76/521585576.db2.gz UJDQSOHADXPEBF-UHFFFAOYSA-N 1 3 425.573 3.585 50 0 biogenic IHAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F ZINC000012430823 521749304 /nfs/dbraw/zinc/74/93/04/521749304.db2.gz CIXNDPRINDYQIF-IBGZPJMESA-N 1 3 447.545 3.949 50 0 IHAAHO CCc1cc(C(=O)N(CCN2CCCCC2)C[C@@H]2CCC[N@@H+](C3CCCC3)C2)n(C)n1 ZINC000012193771 523751241 /nfs/dbraw/zinc/75/12/41/523751241.db2.gz NMHJUYGBCJQNTJ-OAQYLSRUSA-N 1 3 429.653 3.565 50 0 IHAAHO CCc1cc(C(=O)N(CCN2CCCCC2)C[C@@H]2CCC[N@H+](C3CCCC3)C2)n(C)n1 ZINC000012193771 523751245 /nfs/dbraw/zinc/75/12/45/523751245.db2.gz NMHJUYGBCJQNTJ-OAQYLSRUSA-N 1 3 429.653 3.565 50 0 IHAAHO COCC[N@@H+](Cc1ccc(OCCO)cc1)CC1CCN(Cc2ccccc2F)CC1 ZINC000012226499 523751458 /nfs/dbraw/zinc/75/14/58/523751458.db2.gz JAOJVSNSCDWCCE-UHFFFAOYSA-N 1 3 430.564 3.557 50 0 IHAAHO COCC[N@H+](Cc1ccc(OCCO)cc1)CC1CCN(Cc2ccccc2F)CC1 ZINC000012226499 523751463 /nfs/dbraw/zinc/75/14/63/523751463.db2.gz JAOJVSNSCDWCCE-UHFFFAOYSA-N 1 3 430.564 3.557 50 0 IHAAHO COc1ccc(CNCc2cccc(C(F)(F)F)c2)cc1OC[C@@H](O)C[NH+]1CCCC1 ZINC000012586711 524073071 /nfs/dbraw/zinc/07/30/71/524073071.db2.gz YEXDNIJQBDUSLY-FQEVSTJZSA-N 1 3 438.490 3.839 50 0 IHAAHO Cc1cc(C)n(CCN(C)Cc2cccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012476615 524525399 /nfs/dbraw/zinc/52/53/99/524525399.db2.gz KIPYOOZCHQTXTQ-DEOSSOPVSA-N 1 3 428.621 3.636 50 0 IHAAHO Cc1cc(C)n(CCN(C)Cc2cccc(OC[C@@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012476615 524525408 /nfs/dbraw/zinc/52/54/08/524525408.db2.gz KIPYOOZCHQTXTQ-DEOSSOPVSA-N 1 3 428.621 3.636 50 0 IHAAHO O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000014986376 556472745 /nfs/dbraw/zinc/47/27/45/556472745.db2.gz VGGDMNISFGKUKC-FBBABVLZSA-N 1 3 448.007 3.804 50 0 IHAAHO O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000014986376 556472747 /nfs/dbraw/zinc/47/27/47/556472747.db2.gz VGGDMNISFGKUKC-FBBABVLZSA-N 1 3 448.007 3.804 50 0 IHAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)COc1ccccc1 ZINC000015075307 556498885 /nfs/dbraw/zinc/49/88/85/556498885.db2.gz WEPSWFZGBPFCAX-NRFANRHFSA-N 1 3 427.564 3.507 50 0 IHAAHO C[N@@H+]1CC[C@@]2(CCN(C(=O)c3ccc(OC4CCN(CCc5ccccc5)CC4)cc3)C2)C1 ZINC000014981585 557633419 /nfs/dbraw/zinc/63/34/19/557633419.db2.gz VOGJTYCSQSNILP-MUUNZHRXSA-N 1 3 447.623 3.940 50 0 IHAAHO C[N@H+]1CC[C@@]2(CCN(C(=O)c3ccc(OC4CCN(CCc5ccccc5)CC4)cc3)C2)C1 ZINC000014981585 557633422 /nfs/dbraw/zinc/63/34/22/557633422.db2.gz VOGJTYCSQSNILP-MUUNZHRXSA-N 1 3 447.623 3.940 50 0 IHAAHO CC(=O)C1(c2ccccc2)CCN(Cc2ccc(C(=O)NCC[NH+]3CCCC3)cc2)CC1 ZINC000034684937 555820710 /nfs/dbraw/zinc/82/07/10/555820710.db2.gz RGYUYLBNZUDITJ-UHFFFAOYSA-N 1 3 433.596 3.635 50 0 IHAAHO COc1ccc(C[NH2+]CC2C3CC4CC(C3)CC2C4)cc1OC[C@@H](O)CN1CCCC1 ZINC000011661905 556343546 /nfs/dbraw/zinc/34/35/46/556343546.db2.gz YETQDFWLWNDBCK-AXXJUBEHSA-N 1 3 428.617 3.693 50 0 IHAAHO COc1ccc(CC(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)cc1 ZINC000012029341 556388536 /nfs/dbraw/zinc/38/85/36/556388536.db2.gz DXWHLTFYBKVFRW-QFIPXVFZSA-N 1 3 441.591 3.679 50 0 IHAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccccc1F ZINC000012314851 521749820 /nfs/dbraw/zinc/74/98/20/521749820.db2.gz SSGGABRAROLMCN-FQEVSTJZSA-N 1 3 429.555 3.810 50 0 IHAAHO CN(C)c1cccc(C(=O)N(CC[NH+](C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)c1 ZINC000011667396 556346536 /nfs/dbraw/zinc/34/65/36/556346536.db2.gz YZIKGQQTCFMYRA-NRFANRHFSA-N 1 3 440.607 3.808 50 0 IHAAHO COc1cc(CN2CCC(C(=O)NCCC[NH+](C)C)CC2)ccc1OCc1ccccc1 ZINC000022241629 556578313 /nfs/dbraw/zinc/57/83/13/556578313.db2.gz JOMBNNPOEWQYRC-UHFFFAOYSA-N 1 3 439.600 3.554 50 0 IHAAHO COCC[NH+]1CCC(CN(Cc2c[nH]nc2-c2cccc(F)c2)Cc2ccncc2)CC1 ZINC000011661327 557234337 /nfs/dbraw/zinc/23/43/37/557234337.db2.gz SAZWEHHFGOAALR-UHFFFAOYSA-N 1 3 437.563 3.971 50 0 IHAAHO CC[NH+](CC)CCOc1ccccc1NC(=O)N1CCC(CN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000065610870 569140133 /nfs/dbraw/zinc/14/01/33/569140133.db2.gz RBAGLRHIGYSJDL-NHCUHLMSSA-N 1 3 446.636 3.760 50 0 IHAAHO COc1ccc(C[NH2+]CCc2ncccc2C)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000019229343 569316515 /nfs/dbraw/zinc/31/65/15/569316515.db2.gz WVWDFCKCCLKTLK-XMMPIXPASA-N 1 3 449.595 3.603 50 0 IHAAHO COc1ccc(CNCc2cccc(C(F)(F)F)c2)cc1OC[C@H](O)C[NH+]1CCCC1 ZINC000012586717 524072713 /nfs/dbraw/zinc/07/27/13/524072713.db2.gz YEXDNIJQBDUSLY-HXUWFJFHSA-N 1 3 438.490 3.839 50 0 IHAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)CC1)cn2C ZINC000035457827 525601648 /nfs/dbraw/zinc/60/16/48/525601648.db2.gz CHIPIWXMPJKCOM-HXUWFJFHSA-N 1 3 440.632 3.780 50 0 IHAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[N@H+]3CCCC[C@H]3C)CC1)cn2C ZINC000035457827 525601654 /nfs/dbraw/zinc/60/16/54/525601654.db2.gz CHIPIWXMPJKCOM-HXUWFJFHSA-N 1 3 440.632 3.780 50 0 IHAAHO Cc1ccccc1CC(=O)N(CC[NH+](C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000011817348 556359580 /nfs/dbraw/zinc/35/95/80/556359580.db2.gz YJUVHWDWVOGHQW-QFIPXVFZSA-N 1 3 425.592 3.979 50 0 IHAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000015065048 568635383 /nfs/dbraw/zinc/63/53/83/568635383.db2.gz DQRSTTRALZIWGQ-QHCPKHFHSA-N 1 3 442.600 3.870 50 0 IHAAHO CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000012476675 523672814 /nfs/dbraw/zinc/67/28/14/523672814.db2.gz RRFOGELBMGAFMJ-QFIPXVFZSA-N 1 3 429.653 3.794 50 0 IHAAHO CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@H]1CCC[N@H+](C2CCCC2)C1 ZINC000012476675 523672827 /nfs/dbraw/zinc/67/28/27/523672827.db2.gz RRFOGELBMGAFMJ-QFIPXVFZSA-N 1 3 429.653 3.794 50 0 IHAAHO COc1cccc(CN(C)Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCC3)c2)c1 ZINC000012430367 525912969 /nfs/dbraw/zinc/91/29/69/525912969.db2.gz BIUJLWDMKAQXQP-QFIPXVFZSA-N 1 3 428.573 3.561 50 0 IHAAHO CCCOc1ccc(N2C(=O)C[C@@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000009287923 556272517 /nfs/dbraw/zinc/27/25/17/556272517.db2.gz HTNOROXPFQDNLC-JOCHJYFZSA-N 1 3 441.597 3.671 50 0 IHAAHO CCOc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)ccc1OC ZINC000012030465 556388588 /nfs/dbraw/zinc/38/85/88/556388588.db2.gz YMVZXOHMCRRIGD-HXUWFJFHSA-N 1 3 431.621 3.639 50 0 IHAAHO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NC[C@H]2CCCCN2C)c1 ZINC000012090279 556402373 /nfs/dbraw/zinc/40/23/73/556402373.db2.gz FLPSLTUVUGCSAO-HXUWFJFHSA-N 1 3 429.605 3.695 50 0 IHAAHO Cc1ccccc1C[NH+]1CCC(N2CCC(C(=O)N(C)CC3CCOCC3)CC2)CC1 ZINC000014975784 556468387 /nfs/dbraw/zinc/46/83/87/556468387.db2.gz YUIRPRBJGMQUFT-UHFFFAOYSA-N 1 3 427.633 3.556 50 0 IHAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccc(F)c(F)c1 ZINC000012725814 521749241 /nfs/dbraw/zinc/74/92/41/521749241.db2.gz WVSHETRISRVUJK-FQEVSTJZSA-N 1 3 447.545 3.949 50 0 IHAAHO CSCC[C@@H](C)[NH+]1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000012572435 525526688 /nfs/dbraw/zinc/52/66/88/525526688.db2.gz LEZHRKYKDBWMBU-MRXNPFEDSA-N 1 3 428.042 3.616 50 0 IHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCCCC3)c2)c1 ZINC000012072929 556396165 /nfs/dbraw/zinc/39/61/65/556396165.db2.gz UFEPQAILEPGCSD-HSZRJFAPSA-N 1 3 442.600 3.999 50 0 IHAAHO C[N@H+](CCc1ccccn1)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000012304483 522966368 /nfs/dbraw/zinc/96/63/68/522966368.db2.gz DUANZBTZHWHVBU-AREMUKBSSA-N 1 3 431.580 3.554 50 0 IHAAHO C[N@@H+](CCc1ccccn1)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000012304483 522966377 /nfs/dbraw/zinc/96/63/77/522966377.db2.gz DUANZBTZHWHVBU-AREMUKBSSA-N 1 3 431.580 3.554 50 0 IHAAHO CN(Cc1cnc(N2CCOCC2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012439870 523497516 /nfs/dbraw/zinc/49/75/16/523497516.db2.gz UWJVWBZYGKLYNO-UHFFFAOYSA-N 1 3 432.609 3.505 50 0 IHAAHO COc1ccc(CN(C)Cc2cccc3cnccc32)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000012702232 524007438 /nfs/dbraw/zinc/00/74/38/524007438.db2.gz YTSUGSOWMFJROD-HSZRJFAPSA-N 1 3 435.568 3.711 50 0 IHAAHO CC(=O)N1CCC([N@H+](C[C@@H]2CCCO2)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000012072399 556396137 /nfs/dbraw/zinc/39/61/37/556396137.db2.gz ODGHDUVSUOMUIG-DEOSSOPVSA-N 1 3 431.596 3.530 50 0 IHAAHO CC(=O)N1CCC([N@@H+](C[C@@H]2CCCO2)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000012072399 556396139 /nfs/dbraw/zinc/39/61/39/556396139.db2.gz ODGHDUVSUOMUIG-DEOSSOPVSA-N 1 3 431.596 3.530 50 0 IHAAHO CC[NH+](CC)C[C@@H](O)COc1cc(CN(C)CCOc2ccc(C)cc2)ccc1OC ZINC000015080192 556500759 /nfs/dbraw/zinc/50/07/59/556500759.db2.gz XKLCIUQPNLMXEO-JOCHJYFZSA-N 1 3 430.589 3.596 50 0 IHAAHO CN(CCN1CCCC1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012464352 522828871 /nfs/dbraw/zinc/82/88/71/522828871.db2.gz XVGJVVBIXOMHPF-UHFFFAOYSA-N 1 3 435.612 3.940 50 0 IHAAHO O=C(CCC1CC[NH+](Cc2ccc3nonc3c2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012707773 526409053 /nfs/dbraw/zinc/40/90/53/526409053.db2.gz XKUFVIADJZEJSZ-HSZRJFAPSA-N 1 3 447.583 3.606 50 0 IHAAHO Cc1cc(-n2cccn2)ccc1C[N@H+]1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000023159457 557070254 /nfs/dbraw/zinc/07/02/54/557070254.db2.gz HRWNCVVIORCWMK-QFIPXVFZSA-N 1 3 437.632 3.726 50 0 IHAAHO Cc1cc(-n2cccn2)ccc1C[N@@H+]1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 ZINC000023159457 557070256 /nfs/dbraw/zinc/07/02/56/557070256.db2.gz HRWNCVVIORCWMK-QFIPXVFZSA-N 1 3 437.632 3.726 50 0 IHAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1ccc(Cl)c(F)c1 ZINC000012752044 521653010 /nfs/dbraw/zinc/65/30/10/521653010.db2.gz KJPCMBRXIACCQI-FQEVSTJZSA-N 1 3 440.003 3.764 50 0 IHAAHO CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000012476669 523673415 /nfs/dbraw/zinc/67/34/15/523673415.db2.gz RRFOGELBMGAFMJ-JOCHJYFZSA-N 1 3 429.653 3.794 50 0 IHAAHO CCn1nc(C)cc1C(=O)N(CCN1CCCCC1)C[C@@H]1CCC[N@H+](C2CCCC2)C1 ZINC000012476669 523673424 /nfs/dbraw/zinc/67/34/24/523673424.db2.gz RRFOGELBMGAFMJ-JOCHJYFZSA-N 1 3 429.653 3.794 50 0 IHAAHO CC(C)OCCCNC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000011716092 556348425 /nfs/dbraw/zinc/34/84/25/556348425.db2.gz JIHBEEVVWUIAKM-UHFFFAOYSA-N 1 3 429.649 3.727 50 0 IHAAHO COc1cccc(CNCc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCCCC3)c2)c1 ZINC000012072925 556396169 /nfs/dbraw/zinc/39/61/69/556396169.db2.gz UFEPQAILEPGCSD-QHCPKHFHSA-N 1 3 442.600 3.999 50 0 IHAAHO CCN(Cc1cccc(OCCO)c1)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000055053973 556732735 /nfs/dbraw/zinc/73/27/35/556732735.db2.gz NIJYPIQMJSOHTR-DEOSSOPVSA-N 1 3 426.601 3.843 50 0 IHAAHO CCN(Cc1cccc(OCCO)c1)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000055053973 556732737 /nfs/dbraw/zinc/73/27/37/556732737.db2.gz NIJYPIQMJSOHTR-DEOSSOPVSA-N 1 3 426.601 3.843 50 0 IHAAHO CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000020905898 521596084 /nfs/dbraw/zinc/59/60/84/521596084.db2.gz UUXGYHVIAJVYQC-NRFANRHFSA-N 1 3 445.652 3.529 50 0 IHAAHO CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@@H]1CCC[N@H+](C2CCCC2)C1 ZINC000020905898 521596089 /nfs/dbraw/zinc/59/60/89/521596089.db2.gz UUXGYHVIAJVYQC-NRFANRHFSA-N 1 3 445.652 3.529 50 0 IHAAHO COCC[N@@H+](Cc1ccc(OC)c(O)c1)CC1CCN(Cc2ccccc2OC)CC1 ZINC000012304026 523750038 /nfs/dbraw/zinc/75/00/38/523750038.db2.gz NDVKWDNVCCOBTD-UHFFFAOYSA-N 1 3 428.573 3.770 50 0 IHAAHO COCC[N@H+](Cc1ccc(OC)c(O)c1)CC1CCN(Cc2ccccc2OC)CC1 ZINC000012304026 523750048 /nfs/dbraw/zinc/75/00/48/523750048.db2.gz NDVKWDNVCCOBTD-UHFFFAOYSA-N 1 3 428.573 3.770 50 0 IHAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1cc2sccc2[nH]1 ZINC000011769702 556350135 /nfs/dbraw/zinc/35/01/35/556350135.db2.gz SPMCMHFKJFYLJJ-IBGZPJMESA-N 1 3 432.634 3.514 50 0 IHAAHO COc1ccc(CC(=O)N(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cc1 ZINC000012029338 556388565 /nfs/dbraw/zinc/38/85/65/556388565.db2.gz DXWHLTFYBKVFRW-JOCHJYFZSA-N 1 3 441.591 3.679 50 0 IHAAHO CC(=O)N1CCC([N@H+](C[C@H]2CCCO2)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000012072400 556396208 /nfs/dbraw/zinc/39/62/08/556396208.db2.gz ODGHDUVSUOMUIG-XMMPIXPASA-N 1 3 431.596 3.530 50 0 IHAAHO CC(=O)N1CCC([N@@H+](C[C@H]2CCCO2)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000012072400 556396211 /nfs/dbraw/zinc/39/62/11/556396211.db2.gz ODGHDUVSUOMUIG-XMMPIXPASA-N 1 3 431.596 3.530 50 0 IHAAHO COc1ccc2c(c1)c(CN1CCC(C(=O)NCCC[NH+]3CCCCCC3)CC1)cn2C ZINC000065060038 569095820 /nfs/dbraw/zinc/09/58/20/569095820.db2.gz OEKNSMFCIZYWKC-UHFFFAOYSA-N 1 3 440.632 3.781 50 0 IHAAHO CC[NH+](CC)C[C@H](O)COc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1OC ZINC000012210159 520737157 /nfs/dbraw/zinc/73/71/57/520737157.db2.gz DBXIHDDWLNUXGR-QHCPKHFHSA-N 1 3 437.584 3.957 50 0 IHAAHO CCN(Cc1ccc(OCCO)cc1)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000012477858 521331507 /nfs/dbraw/zinc/33/15/07/521331507.db2.gz CIZVKSLAEFDODK-XMMPIXPASA-N 1 3 426.601 3.843 50 0 IHAAHO CCN(Cc1ccc(OCCO)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000012477858 521331516 /nfs/dbraw/zinc/33/15/16/521331516.db2.gz CIZVKSLAEFDODK-XMMPIXPASA-N 1 3 426.601 3.843 50 0 IHAAHO CCn1nc(C)c(C[N@H+](CCOC)CC2CCN(Cc3ccccc3OC)CC2)c1C ZINC000012574920 523636764 /nfs/dbraw/zinc/63/67/64/523636764.db2.gz BRBOUTAZYZRLGK-UHFFFAOYSA-N 1 3 428.621 3.889 50 0 IHAAHO CCn1nc(C)c(C[N@@H+](CCOC)CC2CCN(Cc3ccccc3OC)CC2)c1C ZINC000012574920 523636773 /nfs/dbraw/zinc/63/67/73/523636773.db2.gz BRBOUTAZYZRLGK-UHFFFAOYSA-N 1 3 428.621 3.889 50 0 IHAAHO COc1ccc(CN(C)Cc2cccc3cnccc32)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000012702226 524007502 /nfs/dbraw/zinc/00/75/02/524007502.db2.gz YTSUGSOWMFJROD-QHCPKHFHSA-N 1 3 435.568 3.711 50 0 IHAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]CCCOc2cccnc2)cc1 ZINC000011844502 556367570 /nfs/dbraw/zinc/36/75/70/556367570.db2.gz PCCPBDUFEBVSKU-XMMPIXPASA-N 1 3 435.568 3.512 50 0 IHAAHO Cc1cc(C)c(C[NH+]2CCC(N3CCC(C(=O)NC[C@@H]4CCCO4)CC3)CC2)cc1C ZINC000055107769 556735035 /nfs/dbraw/zinc/73/50/35/556735035.db2.gz VFYPJBSMZCXCAL-VWLOTQADSA-N 1 3 427.633 3.583 50 0 IHAAHO CCCN1CCC([NH2+][C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc4ccccc43)C2)CC1 ZINC000023362420 557088054 /nfs/dbraw/zinc/08/80/54/557088054.db2.gz FCWCFDNLJRHHEH-RSXGOPAZSA-N 1 3 436.644 3.771 50 0 IHAAHO CCC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc4ccccc43)C2)CC1 ZINC000023362420 557088057 /nfs/dbraw/zinc/08/80/57/557088057.db2.gz FCWCFDNLJRHHEH-RSXGOPAZSA-N 1 3 436.644 3.771 50 0 IHAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@H+](C)CCC2CCOCC2)cc1 ZINC000012835812 522716947 /nfs/dbraw/zinc/71/69/47/522716947.db2.gz AOKPZTIJGJUCMB-RUZDIDTESA-N 1 3 426.601 3.807 50 0 IHAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@@H+](C)CCC2CCOCC2)cc1 ZINC000012835812 522716956 /nfs/dbraw/zinc/71/69/56/522716956.db2.gz AOKPZTIJGJUCMB-RUZDIDTESA-N 1 3 426.601 3.807 50 0 IHAAHO COc1ccc(CNCc2cccc(F)c2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000011874262 556370186 /nfs/dbraw/zinc/37/01/86/556370186.db2.gz XLVQPRGYVUXYCG-XMMPIXPASA-N 1 3 438.543 3.996 50 0 IHAAHO COc1ccc(CNCc2cccc(F)c2)cc1OC[C@H](O)C[N@@H+](C)Cc1ccccc1 ZINC000011874262 556370189 /nfs/dbraw/zinc/37/01/89/556370189.db2.gz XLVQPRGYVUXYCG-XMMPIXPASA-N 1 3 438.543 3.996 50 0 IHAAHO Cc1noc(C)c1CCC(=O)N(CC[NH+](C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000012055788 556394260 /nfs/dbraw/zinc/39/42/60/556394260.db2.gz RWRYEUNHQTWVBH-OAQYLSRUSA-N 1 3 444.595 3.666 50 0 IHAAHO CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc4ccccc4c3)C2)CC1 ZINC000023362235 557087896 /nfs/dbraw/zinc/08/78/96/557087896.db2.gz UBEWDEMGIONAFO-UIOOFZCWSA-N 1 3 436.644 3.771 50 0 IHAAHO COCC1CCN(Cc2ccc(OC[C@@H](O)C[NH+]3CCCCCCC3)c(OC)c2)CC1 ZINC000012387136 522935909 /nfs/dbraw/zinc/93/59/09/522935909.db2.gz USVOPFRUDFYODP-QHCPKHFHSA-N 1 3 434.621 3.559 50 0 IHAAHO CC(C)NC(=O)C1CC[NH+](C2CCN(Cc3cc(CN4CCCCC4)cs3)CC2)CC1 ZINC000011948070 556380371 /nfs/dbraw/zinc/38/03/71/556380371.db2.gz FJNMPAOLMDGKFW-UHFFFAOYSA-N 1 3 446.705 3.935 50 0 IHAAHO CCN(C[C@@H]1CCCO1)C(=O)C1CCN(C2CC[NH+](Cc3ccccc3C)CC2)CC1 ZINC000036383449 556597773 /nfs/dbraw/zinc/59/77/73/556597773.db2.gz CANMKGVRDHBYSB-VWLOTQADSA-N 1 3 427.633 3.699 50 0 IHAAHO C[N@@H+]1CC[C@]2(CCN(C(=O)c3ccc(OC4CCN(CCc5ccccc5)CC4)cc3)C2)C1 ZINC000014981587 557633484 /nfs/dbraw/zinc/63/34/84/557633484.db2.gz VOGJTYCSQSNILP-NDEPHWFRSA-N 1 3 447.623 3.940 50 0 IHAAHO C[N@H+]1CC[C@]2(CCN(C(=O)c3ccc(OC4CCN(CCc5ccccc5)CC4)cc3)C2)C1 ZINC000014981587 557633488 /nfs/dbraw/zinc/63/34/88/557633488.db2.gz VOGJTYCSQSNILP-NDEPHWFRSA-N 1 3 447.623 3.940 50 0 IHAAHO CN(C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1)C1CCN(C)CC1 ZINC000014970448 523936691 /nfs/dbraw/zinc/93/66/91/523936691.db2.gz ORCCZRWHRZZAQY-UHFFFAOYSA-N 1 3 435.612 3.939 50 0 IHAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[NH2+]C2CC(C)(C)CC(C)(C)C2)c1 ZINC000011873040 556369377 /nfs/dbraw/zinc/36/93/77/556369377.db2.gz YKUJGBPURCQIGT-QFIPXVFZSA-N 1 3 448.648 3.586 50 0 IHAAHO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NC[C@@H]2CCCCN2C)c1 ZINC000012090273 556402439 /nfs/dbraw/zinc/40/24/39/556402439.db2.gz FLPSLTUVUGCSAO-FQEVSTJZSA-N 1 3 429.605 3.695 50 0 IHAAHO CC[NH+](CC)CCOc1ccccc1NC(=O)N1CCC(CN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000065610868 569140167 /nfs/dbraw/zinc/14/01/67/569140167.db2.gz RBAGLRHIGYSJDL-OYRHEFFESA-N 1 3 446.636 3.760 50 0 IHAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1ccc(F)c(F)c1 ZINC000012725812 521748032 /nfs/dbraw/zinc/74/80/32/521748032.db2.gz WVSHETRISRVUJK-HXUWFJFHSA-N 1 3 447.545 3.949 50 0 IHAAHO C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cc(CN3CCCCC3)cs1)CCO2 ZINC000012450574 521856824 /nfs/dbraw/zinc/85/68/24/521856824.db2.gz UDGYIEVVONNMGK-RUZDIDTESA-N 1 3 443.657 3.898 50 0 IHAAHO COc1cc(CN(C)CCc2ccccn2)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012449233 522352151 /nfs/dbraw/zinc/35/21/51/522352151.db2.gz TZZTYYIRGSFNRE-XMMPIXPASA-N 1 3 441.616 3.771 50 0 IHAAHO Cc1ccccc1C[NH+]1CCC(N2CCC(C(=O)N(C)C[C@H]3CCCCO3)CC2)CC1 ZINC000012584671 525138386 /nfs/dbraw/zinc/13/83/86/525138386.db2.gz AWFRESAIJIJBFT-RUZDIDTESA-N 1 3 427.633 3.699 50 0 IHAAHO CCN(C[C@H]1CCCO1)C(=O)C1CCN(C2CC[NH+](Cc3ccccc3C)CC2)CC1 ZINC000036383450 556597811 /nfs/dbraw/zinc/59/78/11/556597811.db2.gz CANMKGVRDHBYSB-RUZDIDTESA-N 1 3 427.633 3.699 50 0 IHAAHO CN1CCCN(c2ccc(NC(=O)N(CCc3ccccc3)CC[NH+](C)C)cc2F)CC1 ZINC000058009009 556752853 /nfs/dbraw/zinc/75/28/53/556752853.db2.gz FNTGGOCALHBTTD-UHFFFAOYSA-N 1 3 441.595 3.606 50 0 IHAAHO CCn1nc(C)c(CN(CC[NH+](C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)c1C ZINC000023359370 557087428 /nfs/dbraw/zinc/08/74/28/557087428.db2.gz MQENILSMMXFNKC-JOCHJYFZSA-N 1 3 429.628 3.935 50 0 IHAAHO CCC[NH+](CCC)CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2 ZINC000021868390 521645100 /nfs/dbraw/zinc/64/51/00/521645100.db2.gz IXMNTOMPSRFYDJ-UHFFFAOYSA-N 1 3 441.616 3.523 50 0 biogenic IHAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[N@H+](C)CCC2CCOCC2)cc1 ZINC000012835810 522716876 /nfs/dbraw/zinc/71/68/76/522716876.db2.gz AOKPZTIJGJUCMB-VWLOTQADSA-N 1 3 426.601 3.807 50 0 IHAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[N@@H+](C)CCC2CCOCC2)cc1 ZINC000012835810 522716887 /nfs/dbraw/zinc/71/68/87/522716887.db2.gz AOKPZTIJGJUCMB-VWLOTQADSA-N 1 3 426.601 3.807 50 0 IHAAHO COCC[N@@H+](Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2OC)CC1 ZINC000012716546 523756957 /nfs/dbraw/zinc/75/69/57/523756957.db2.gz VVNHNMCAWOAHBE-UHFFFAOYSA-N 1 3 449.599 3.637 50 0 IHAAHO COCC[N@H+](Cc1cccn1-c1ncccn1)CC1CCN(Cc2ccccc2OC)CC1 ZINC000012716546 523756964 /nfs/dbraw/zinc/75/69/64/523756964.db2.gz VVNHNMCAWOAHBE-UHFFFAOYSA-N 1 3 449.599 3.637 50 0 IHAAHO O=C(NCc1cc(C2CC2)n[nH]1)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000012306308 526639444 /nfs/dbraw/zinc/63/94/44/526639444.db2.gz LXVIYTOTZBBWBR-UHFFFAOYSA-N 1 3 449.643 3.713 50 0 IHAAHO O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000014986375 556472576 /nfs/dbraw/zinc/47/25/76/556472576.db2.gz VGGDMNISFGKUKC-HFSMHLIXSA-N 1 3 448.007 3.804 50 0 IHAAHO O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000014986375 556472581 /nfs/dbraw/zinc/47/25/81/556472581.db2.gz VGGDMNISFGKUKC-HFSMHLIXSA-N 1 3 448.007 3.804 50 0 IHAAHO CCOC(=O)N1CCC([N@H+](CCOC)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000011879860 556668425 /nfs/dbraw/zinc/66/84/25/556668425.db2.gz KTTMLOFQZHEWCI-UHFFFAOYSA-N 1 3 435.584 3.607 50 0 IHAAHO CCOC(=O)N1CCC([N@@H+](CCOC)CC2CCN(Cc3ccccc3F)CC2)CC1 ZINC000011879860 556668427 /nfs/dbraw/zinc/66/84/27/556668427.db2.gz KTTMLOFQZHEWCI-UHFFFAOYSA-N 1 3 435.584 3.607 50 0 IHAAHO CCN1CCC[C@H]1CNC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012586558 521657662 /nfs/dbraw/zinc/65/76/62/521657662.db2.gz SBFHMYGIYNKXIQ-DEOSSOPVSA-N 1 3 435.612 3.987 50 0 IHAAHO Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000012446318 527390224 /nfs/dbraw/zinc/39/02/24/527390224.db2.gz BCKHOOZSWUMLOM-HSZRJFAPSA-N 1 3 429.653 3.551 50 0 IHAAHO Cc1nccn1CCC(=O)N(CCN1CCCCC1)C[C@@H]1CCC[N@H+](C2CCCC2)C1 ZINC000012446318 527390228 /nfs/dbraw/zinc/39/02/28/527390228.db2.gz BCKHOOZSWUMLOM-HSZRJFAPSA-N 1 3 429.653 3.551 50 0 IHAAHO CN(C)CCCN(CC1CC[NH+](C2Cc3ccccc3C2)CC1)C(=O)C(=O)c1ccccc1 ZINC000011957513 556381176 /nfs/dbraw/zinc/38/11/76/556381176.db2.gz SHTLTPBIIGVYBF-UHFFFAOYSA-N 1 3 447.623 3.529 50 0 IHAAHO CCCC[N@H+](C)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 ZINC000012474034 520408142 /nfs/dbraw/zinc/40/81/42/520408142.db2.gz ODOVHNYXEOQRDQ-UHFFFAOYSA-N 1 3 442.677 3.703 50 0 IHAAHO CCCC[N@@H+](C)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 ZINC000012474034 520408150 /nfs/dbraw/zinc/40/81/50/520408150.db2.gz ODOVHNYXEOQRDQ-UHFFFAOYSA-N 1 3 442.677 3.703 50 0 IHAAHO CCN(Cc1ccc(OCCO)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000012477853 521329708 /nfs/dbraw/zinc/32/97/08/521329708.db2.gz CIZVKSLAEFDODK-DEOSSOPVSA-N 1 3 426.601 3.843 50 0 IHAAHO CCN(Cc1ccc(OCCO)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000012477853 521329715 /nfs/dbraw/zinc/32/97/15/521329715.db2.gz CIZVKSLAEFDODK-DEOSSOPVSA-N 1 3 426.601 3.843 50 0 IHAAHO CCN1CCC[C@@H]1CNC(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012586551 521637536 /nfs/dbraw/zinc/63/75/36/521637536.db2.gz SBFHMYGIYNKXIQ-XMMPIXPASA-N 1 3 435.612 3.987 50 0 IHAAHO C[NH+](C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cc(CN3CCCCC3)cs1)CCO2 ZINC000012450576 521884255 /nfs/dbraw/zinc/88/42/55/521884255.db2.gz UDGYIEVVONNMGK-VWLOTQADSA-N 1 3 443.657 3.898 50 0 IHAAHO C[N@@H+]1CCC[C@H](CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012588089 523840780 /nfs/dbraw/zinc/84/07/80/523840780.db2.gz VMUDLOLXOOXCAA-HSZRJFAPSA-N 1 3 435.612 3.844 50 0 IHAAHO C[N@H+]1CCC[C@H](CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 ZINC000012588089 523840786 /nfs/dbraw/zinc/84/07/86/523840786.db2.gz VMUDLOLXOOXCAA-HSZRJFAPSA-N 1 3 435.612 3.844 50 0 IHAAHO COCC1CCN(Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCCCC3)c2)CC1 ZINC000012429482 557838517 /nfs/dbraw/zinc/83/85/17/557838517.db2.gz PANQYLMODJGFKU-HSZRJFAPSA-N 1 3 434.621 3.559 50 0 IHAAHO COc1ccc(C[NH2+]CCCc2cccnc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012434846 524070526 /nfs/dbraw/zinc/07/05/26/524070526.db2.gz PERIIMWQPZOLHK-VWLOTQADSA-N 1 3 449.595 3.684 50 0 IHAAHO CSCC[C@H](C)[NH+]1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000012572442 525565172 /nfs/dbraw/zinc/56/51/72/525565172.db2.gz LEZHRKYKDBWMBU-INIZCTEOSA-N 1 3 428.042 3.616 50 0 IHAAHO Cc1ccccc1CC(=O)N(CC[NH+](C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000011817347 556359490 /nfs/dbraw/zinc/35/94/90/556359490.db2.gz YJUVHWDWVOGHQW-JOCHJYFZSA-N 1 3 425.592 3.979 50 0 IHAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[NH2+]C2CC(C)(C)CC(C)(C)C2)c1 ZINC000011873039 556369338 /nfs/dbraw/zinc/36/93/38/556369338.db2.gz YKUJGBPURCQIGT-JOCHJYFZSA-N 1 3 448.648 3.586 50 0 IHAAHO CCN(Cc1cccc(OCCO)c1)C[C@H]1CCC[N@H+](CCc2cccc(OC)c2)C1 ZINC000055053977 556733001 /nfs/dbraw/zinc/73/30/01/556733001.db2.gz NIJYPIQMJSOHTR-XMMPIXPASA-N 1 3 426.601 3.843 50 0 IHAAHO CCN(Cc1cccc(OCCO)c1)C[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1 ZINC000055053977 556733004 /nfs/dbraw/zinc/73/30/04/556733004.db2.gz NIJYPIQMJSOHTR-XMMPIXPASA-N 1 3 426.601 3.843 50 0 IHAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000014979984 557608285 /nfs/dbraw/zinc/60/82/85/557608285.db2.gz NCDHKELAJMIGLD-JOCHJYFZSA-N 1 3 426.580 3.967 50 0 IHAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2ccc3cccc(F)c3n2)CC1 ZINC000014979984 557608286 /nfs/dbraw/zinc/60/82/86/557608286.db2.gz NCDHKELAJMIGLD-JOCHJYFZSA-N 1 3 426.580 3.967 50 0 IHAAHO COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCCN(C)Cc3ccccc3)CC1)cn2C ZINC000065060040 569095838 /nfs/dbraw/zinc/09/58/38/569095838.db2.gz DKEJMTLOFBELIF-UHFFFAOYSA-N 1 3 448.611 3.647 50 0 IHAAHO CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@H]1CCC[N@@H+](C2CCCC2)C1 ZINC000020905900 521595123 /nfs/dbraw/zinc/59/51/23/521595123.db2.gz UUXGYHVIAJVYQC-OAQYLSRUSA-N 1 3 445.652 3.529 50 0 IHAAHO CCOC(=O)c1n[nH]cc1CN(CCN1CCCCC1)C[C@H]1CCC[N@H+](C2CCCC2)C1 ZINC000020905900 521595127 /nfs/dbraw/zinc/59/51/27/521595127.db2.gz UUXGYHVIAJVYQC-OAQYLSRUSA-N 1 3 445.652 3.529 50 0 IHAAHO