smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312978 518299264 /nfs/dbraw/zinc/29/92/64/518299264.db2.gz VVXPOWFURFVDQP-NRFANRHFSA-N 1 1 427.545 2.791 50 30 IFEAMO C=C(C)COc1ccc2c(C)c(CC(=O)NCCC[NH+]3CCOCC3)c(=O)oc2c1C ZINC000020758897 518615292 /nfs/dbraw/zinc/61/52/92/518615292.db2.gz XGQXTVZGVQQYFX-UHFFFAOYSA-N 1 1 428.529 2.746 50 30 IFEAMO C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CC[NH+](C3CCCC3)CC2)c1=O ZINC000055042638 518943223 /nfs/dbraw/zinc/94/32/23/518943223.db2.gz NXPJHTVVOXYVGU-UHFFFAOYSA-N 1 1 426.561 2.580 50 30 IFEAMO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 ZINC000036313559 518982906 /nfs/dbraw/zinc/98/29/06/518982906.db2.gz WYZDCGLYBGSYPH-INIZCTEOSA-N 1 1 435.590 2.656 50 30 IFEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 ZINC000036313559 518982912 /nfs/dbraw/zinc/98/29/12/518982912.db2.gz WYZDCGLYBGSYPH-INIZCTEOSA-N 1 1 435.590 2.656 50 30 IFEAMO C=CCn1c(CN(CC[NH+](C)C)C(=O)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031911 519179622 /nfs/dbraw/zinc/17/96/22/519179622.db2.gz JHJDKOIOLMIJRE-UHFFFAOYSA-N 1 1 447.605 2.525 50 30 IFEAMO CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)C[NH+]1CCC2(CC1)OCCO2)OCO3 ZINC000082056207 521369331 /nfs/dbraw/zinc/36/93/31/521369331.db2.gz FXRJBCOOKCXEAF-UHFFFAOYSA-N 1 1 431.445 2.500 50 30 IFEAMO C[C@@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](C[NH+]5CCN(C(=O)c6ccco6)CC5)[C@H]4C[C@@]13O2 ZINC000049662143 557117206 /nfs/dbraw/zinc/11/72/06/557117206.db2.gz OHCYJPQXQTWFHA-JQZOTJDQSA-N 1 1 428.529 2.707 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049662135 557117390 /nfs/dbraw/zinc/11/73/90/557117390.db2.gz MHISSMBNWCQCTD-HAFFRIMDSA-N 1 1 428.529 2.564 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000014943765 568827807 /nfs/dbraw/zinc/82/78/07/568827807.db2.gz YDQQYFHSOXIFBE-MSZDEVHKSA-N 1 1 427.504 2.694 50 30 IFEAMO C=CCNC(=O)c1c(=O)cc(C)n(CCC[NH+]2CCOCC2)c1Cc1cccc(F)c1 ZINC000020166902 568855745 /nfs/dbraw/zinc/85/57/45/568855745.db2.gz HKBRMXVMMDWAIF-UHFFFAOYSA-N 1 1 427.520 2.525 50 30 IFEAMO CC[NH+](CC)CCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1 ZINC000008844113 569478516 /nfs/dbraw/zinc/47/85/16/569478516.db2.gz WJTPFNRCSXRGIY-UHFFFAOYSA-N 1 1 446.555 2.660 50 30 IFEAMO C#CCC[NH+]1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1 ZINC000064053083 518248861 /nfs/dbraw/zinc/24/88/61/518248861.db2.gz HHMZELFQHXEFIU-UHFFFAOYSA-N 1 1 433.293 2.863 50 30 IFEAMO C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2C[NH+]2CCSCC2)c1 ZINC000060240526 518959077 /nfs/dbraw/zinc/95/90/77/518959077.db2.gz DENOPOALSLGSNZ-UHFFFAOYSA-N 1 1 431.583 2.952 50 30 IFEAMO CC(C)[NH+]1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)CC1 ZINC000020776465 519670134 /nfs/dbraw/zinc/67/01/34/519670134.db2.gz CYWFRRRHQIWAKA-VWLOTQADSA-N 1 1 427.633 2.550 50 30 IFEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CC[NH+](Cc3cccs3)CC2)c1C#N ZINC000022792396 525682225 /nfs/dbraw/zinc/68/22/25/525682225.db2.gz SOPRSXCUXAHFGN-IBGZPJMESA-N 1 1 441.601 2.973 50 30 IFEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CC[NH+](Cc3cccs3)CC2)c1C#N ZINC000022792404 525684192 /nfs/dbraw/zinc/68/41/92/525684192.db2.gz SOPRSXCUXAHFGN-LJQANCHMSA-N 1 1 441.601 2.973 50 30 IFEAMO O=c1c(C=[NH+]CCC[NH+]2CCOCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000002766259 555814061 /nfs/dbraw/zinc/81/40/61/555814061.db2.gz ZIQABLOGHCRFRF-FSJBWODESA-N 1 1 439.463 2.935 50 30 IFEAMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000049662132 557117276 /nfs/dbraw/zinc/11/72/76/557117276.db2.gz MHISSMBNWCQCTD-NMZYUWLUSA-N 1 1 428.529 2.564 50 30 IFEAMO C#CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000169677685 568989719 /nfs/dbraw/zinc/98/97/19/568989719.db2.gz OXLXTDJXMUYALJ-GGAORHGYSA-N 1 1 426.488 2.840 50 30 IFEAMO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000170596429 569142164 /nfs/dbraw/zinc/14/21/64/569142164.db2.gz ZBWCBQHSQRDTQM-QGZVFWFLSA-N 1 1 449.946 2.937 50 30 IFEAMO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000170596429 569142166 /nfs/dbraw/zinc/14/21/66/569142166.db2.gz ZBWCBQHSQRDTQM-QGZVFWFLSA-N 1 1 449.946 2.937 50 30 IFEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)c(O)c1 ZINC000020309837 569359802 /nfs/dbraw/zinc/35/98/02/569359802.db2.gz QDAORIXMCJGXMG-NRFANRHFSA-N 1 1 440.496 2.939 50 30 IFEAMO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000008762009 569474272 /nfs/dbraw/zinc/47/42/72/569474272.db2.gz IZUSIXUHJQYHRF-BACIMKAKSA-N 1 1 434.536 2.681 50 30 IFEAMO C[C@@H]1CC[C@H]2[C@H](C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000008917717 569486101 /nfs/dbraw/zinc/48/61/01/569486101.db2.gz XSIDNRVZPCLOKP-SZPPUAJBSA-N 1 1 438.568 2.793 50 30 IFEAMO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C[NH+]3C[C@@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022296629 518290697 /nfs/dbraw/zinc/29/06/97/518290697.db2.gz ZJIFDMVJNSCWET-HOTGVXAUSA-N 1 1 446.598 2.785 50 30 IFEAMO CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)CC1 ZINC000012421253 521701982 /nfs/dbraw/zinc/70/19/82/521701982.db2.gz CKSIRMXZSCKXOB-UHFFFAOYSA-N 1 1 443.573 2.776 50 30 IFEAMO COc1ccc(/C=C2\Oc3c(cc(C[NH2+][C@@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)cc1 ZINC000057312228 523423570 /nfs/dbraw/zinc/42/35/70/523423570.db2.gz SFDGWHJEXAKQJT-OSSOMXAKSA-N 1 1 429.494 2.602 50 30 IFEAMO COc1ccc(OC)c(-c2cc(C(=O)NCC#CC[N@@H+]3CCc4ccccc4C3)n(C)n2)c1 ZINC000090590648 524788953 /nfs/dbraw/zinc/78/89/53/524788953.db2.gz HUTMVVMMGCWSEH-UHFFFAOYSA-N 1 1 444.535 2.896 50 30 IFEAMO COc1ccc(OC)c(-c2cc(C(=O)NCC#CC[N@H+]3CCc4ccccc4C3)n(C)n2)c1 ZINC000090590648 524788965 /nfs/dbraw/zinc/78/89/65/524788965.db2.gz HUTMVVMMGCWSEH-UHFFFAOYSA-N 1 1 444.535 2.896 50 30 IFEAMO C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000022918522 525888167 /nfs/dbraw/zinc/88/81/67/525888167.db2.gz XPILUDVUUODZRD-AAHGLTIQSA-N 1 1 429.524 2.614 50 30 IFEAMO CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1 ZINC000011726319 556648760 /nfs/dbraw/zinc/64/87/60/556648760.db2.gz UZYYRPMFRHTIRL-UHFFFAOYSA-N 1 1 432.571 2.889 50 30 IFEAMO CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1 ZINC000011726319 556648763 /nfs/dbraw/zinc/64/87/63/556648763.db2.gz UZYYRPMFRHTIRL-UHFFFAOYSA-N 1 1 432.571 2.889 50 30 IFEAMO N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C[NH+]3CCCCCC3)cs2)cc1 ZINC000024716065 557160435 /nfs/dbraw/zinc/16/04/35/557160435.db2.gz DIORMGHJVNKNTM-UHFFFAOYSA-N 1 1 447.586 2.963 50 30 IFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1 ZINC000102369048 557318361 /nfs/dbraw/zinc/31/83/61/557318361.db2.gz CHDRNYYZSZEUHM-ZHHPLPSFSA-N 1 1 449.551 2.801 50 30 IFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1 ZINC000102369045 557318423 /nfs/dbraw/zinc/31/84/23/557318423.db2.gz CHDRNYYZSZEUHM-AYWGPLOBSA-N 1 1 449.551 2.801 50 30 IFEAMO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)CC1 ZINC000011870134 568820922 /nfs/dbraw/zinc/82/09/22/568820922.db2.gz XCKGJIURPBQWCV-HXUWFJFHSA-N 1 1 441.601 2.917 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12 ZINC000014944827 568827858 /nfs/dbraw/zinc/82/78/58/568827858.db2.gz UWZWMUVFZUQWAW-QILISPFLSA-N 1 1 443.503 2.707 50 30 IFEAMO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000017178503 569175633 /nfs/dbraw/zinc/17/56/33/569175633.db2.gz OFIWJTTWRQCTLF-FQEVSTJZSA-N 1 1 426.904 2.730 50 30 IFEAMO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000017178503 569175634 /nfs/dbraw/zinc/17/56/34/569175634.db2.gz OFIWJTTWRQCTLF-FQEVSTJZSA-N 1 1 426.904 2.730 50 30 IFEAMO COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020309776 569359933 /nfs/dbraw/zinc/35/99/33/569359933.db2.gz PVNUFXLWTGBNHA-NRFANRHFSA-N 1 1 440.496 2.939 50 30 IFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1 ZINC000022802030 519778472 /nfs/dbraw/zinc/77/84/72/519778472.db2.gz MXGOXBMGASMBOO-QHCPKHFHSA-N 1 1 449.551 2.957 50 30 IFEAMO C=CCOC[C@H](O)C[N@H+]1CCCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034682270 555815936 /nfs/dbraw/zinc/81/59/36/555815936.db2.gz UNYFTXYYQBCFLC-JYLQPTBZSA-N 1 1 436.556 2.809 50 30 IFEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CNC(=O)c3ccccc3OC)n2CC1 ZINC000014880639 568827461 /nfs/dbraw/zinc/82/74/61/568827461.db2.gz IMHOEVNXUNITMR-UHFFFAOYSA-N 1 1 447.539 2.840 50 30 IFEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CNC(=O)Cc3cccc(F)c3)n2CC1 ZINC000019743640 568855103 /nfs/dbraw/zinc/85/51/03/568855103.db2.gz NFSOLSWHCNWJDY-UHFFFAOYSA-N 1 1 449.530 2.899 50 30 IFEAMO Cc1[nH]c(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N ZINC000299796534 569284306 /nfs/dbraw/zinc/28/43/06/569284306.db2.gz NXMPXMAPPKPGNY-QFIPXVFZSA-N 1 1 426.492 2.605 50 30 IFEAMO COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309736 569359893 /nfs/dbraw/zinc/35/98/93/569359893.db2.gz ZXBJIAJUZSWRIU-NRFANRHFSA-N 1 1 440.496 2.939 50 30 IFEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)c(O)c1 ZINC000020309834 569359904 /nfs/dbraw/zinc/35/99/04/569359904.db2.gz QDAORIXMCJGXMG-OAQYLSRUSA-N 1 1 440.496 2.939 50 30 IFEAMO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000020347388 569361130 /nfs/dbraw/zinc/36/11/30/569361130.db2.gz GQWDQVHRPTVHKR-NRFANRHFSA-N 1 1 440.540 2.710 50 30 IFEAMO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146884 518305478 /nfs/dbraw/zinc/30/54/78/518305478.db2.gz OXLXTDJXMUYALJ-JTHBVZDNSA-N 1 1 426.488 2.840 50 30 IFEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207339 518996509 /nfs/dbraw/zinc/99/65/09/518996509.db2.gz NNYQEMPZLDPHPW-MRXNPFEDSA-N 1 1 449.573 2.657 50 30 IFEAMO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207339 518996516 /nfs/dbraw/zinc/99/65/16/518996516.db2.gz NNYQEMPZLDPHPW-MRXNPFEDSA-N 1 1 449.573 2.657 50 30 IFEAMO COc1ccc(/C=C2\Oc3c(cc(C[NH2+][C@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)cc1 ZINC000057312230 523422197 /nfs/dbraw/zinc/42/21/97/523422197.db2.gz SFDGWHJEXAKQJT-SCPBCGJWSA-N 1 1 429.494 2.602 50 30 IFEAMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2 ZINC000012869684 525348055 /nfs/dbraw/zinc/34/80/55/525348055.db2.gz OPYGUEHXILVUGD-KYYFOFRESA-N 1 1 438.568 2.794 50 30 IFEAMO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@@H]3CCC[N@@H+]3CC)cc2)c(=O)c1=O ZINC000033272753 557052774 /nfs/dbraw/zinc/05/27/74/557052774.db2.gz MWRUIRPHMDNXNK-NRFANRHFSA-N 1 1 446.551 2.612 50 30 IFEAMO CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1 ZINC000012421098 557837714 /nfs/dbraw/zinc/83/77/14/557837714.db2.gz MEQKQRPVYOYEEE-UHFFFAOYSA-N 1 1 429.546 2.530 50 30 IFEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cc1 ZINC000029984802 569440001 /nfs/dbraw/zinc/44/00/01/569440001.db2.gz XSDBAPJDLNVSFT-UHFFFAOYSA-N 1 1 430.508 2.555 50 30 IFEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cc1 ZINC000029984802 569440002 /nfs/dbraw/zinc/44/00/02/569440002.db2.gz XSDBAPJDLNVSFT-UHFFFAOYSA-N 1 1 430.508 2.555 50 30 IFEAMO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C[N@H+]3C[C@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022296626 518290357 /nfs/dbraw/zinc/29/03/57/518290357.db2.gz ZJIFDMVJNSCWET-IYBDPMFKSA-N 1 1 446.598 2.785 50 30 IFEAMO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C[N@@H+]3C[C@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022296626 518290365 /nfs/dbraw/zinc/29/03/65/518290365.db2.gz ZJIFDMVJNSCWET-IYBDPMFKSA-N 1 1 446.598 2.785 50 30 IFEAMO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146881 518305350 /nfs/dbraw/zinc/30/53/50/518305350.db2.gz OXLXTDJXMUYALJ-GMAHTHKFSA-N 1 1 426.488 2.840 50 30 IFEAMO C=C1CC[C@H]2[C@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000020610706 518664592 /nfs/dbraw/zinc/66/45/92/518664592.db2.gz AQKVTOZBUQIDGD-NNRQJOTHSA-N 1 1 436.552 2.746 50 30 IFEAMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049662137 557117156 /nfs/dbraw/zinc/11/71/56/557117156.db2.gz MHISSMBNWCQCTD-XEKLICLBSA-N 1 1 428.529 2.564 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000049708046 557118386 /nfs/dbraw/zinc/11/83/86/557118386.db2.gz MHISSMBNWCQCTD-ZQUWWABQSA-N 1 1 428.529 2.564 50 30 IFEAMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCC[NH+]2CCCC2)C[C@H]1C ZINC000604404912 557248057 /nfs/dbraw/zinc/24/80/57/557248057.db2.gz IZAYUSYVXUCBJW-DMZKTXOQSA-N 1 1 434.920 2.849 50 30 IFEAMO O=c1c(C=[NH+]CCC[NH+]2CCOCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000103246531 557428434 /nfs/dbraw/zinc/42/84/34/557428434.db2.gz ZIQABLOGHCRFRF-FMCGGJTJSA-N 1 1 439.463 2.935 50 30 IFEAMO COc1ccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c(F)c1 ZINC000104501452 568837430 /nfs/dbraw/zinc/83/74/30/568837430.db2.gz KUKBPMGSSIBCHK-HSZRJFAPSA-N 1 1 426.532 2.637 50 30 IFEAMO COc1ccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c(F)c1 ZINC000104501452 568837433 /nfs/dbraw/zinc/83/74/33/568837433.db2.gz KUKBPMGSSIBCHK-HSZRJFAPSA-N 1 1 426.532 2.637 50 30 IFEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1 ZINC000019837916 568855318 /nfs/dbraw/zinc/85/53/18/568855318.db2.gz SSBHKDQGRIGVKD-UHFFFAOYSA-N 1 1 446.555 2.545 50 30 IFEAMO COc1cc(OC)cc(C(=O)ONC(=[NH2+])c2ccc(I)cc2)c1 ZINC000006603380 569178593 /nfs/dbraw/zinc/17/85/93/569178593.db2.gz FVLSIZSIAOUVBB-UHFFFAOYSA-N 1 1 426.210 2.786 50 30 IFEAMO CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](C[NH+]4CCN(C(=O)c5ccccc5)CC4)C(=O)O[C@@H]2[C@@H]13 ZINC000020111263 569334639 /nfs/dbraw/zinc/33/46/39/569334639.db2.gz NSLRPAXRVGEKKC-QTIIRRMCSA-N 1 1 436.552 2.890 50 30 IFEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000036309722 518751366 /nfs/dbraw/zinc/75/13/66/518751366.db2.gz GBBYNGDWEGQSHD-RXVVDRJESA-N 1 1 448.560 2.887 50 30 IFEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000036309722 518751371 /nfs/dbraw/zinc/75/13/71/518751371.db2.gz GBBYNGDWEGQSHD-RXVVDRJESA-N 1 1 448.560 2.887 50 30 IFEAMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000049604882 557115215 /nfs/dbraw/zinc/11/52/15/557115215.db2.gz DHNMRPCDLCFFPI-BNTOVYSLSA-N 1 1 428.529 2.563 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049708049 557118248 /nfs/dbraw/zinc/11/82/48/557118248.db2.gz MHISSMBNWCQCTD-PLOFHSQBSA-N 1 1 428.529 2.564 50 30 IFEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC ZINC000169680129 568990865 /nfs/dbraw/zinc/99/08/65/568990865.db2.gz GBBYNGDWEGQSHD-WIYYLYMNSA-N 1 1 448.560 2.887 50 30 IFEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC ZINC000169680129 568990866 /nfs/dbraw/zinc/99/08/66/568990866.db2.gz GBBYNGDWEGQSHD-WIYYLYMNSA-N 1 1 448.560 2.887 50 30 IFEAMO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCC[NH+]3CCOCC3)c(C)c12 ZINC000020621892 518611561 /nfs/dbraw/zinc/61/15/61/518611561.db2.gz FAZXZGTVANMNAB-UHFFFAOYSA-N 1 1 428.529 2.746 50 30 IFEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COC ZINC000036309720 518751116 /nfs/dbraw/zinc/75/11/16/518751116.db2.gz GBBYNGDWEGQSHD-NQIIRXRSSA-N 1 1 448.560 2.887 50 30 IFEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COC ZINC000036309720 518751120 /nfs/dbraw/zinc/75/11/20/518751120.db2.gz GBBYNGDWEGQSHD-NQIIRXRSSA-N 1 1 448.560 2.887 50 30 IFEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150980 518984937 /nfs/dbraw/zinc/98/49/37/518984937.db2.gz LJCFDMPOKINHTF-NRFANRHFSA-N 1 1 445.560 2.580 50 30 IFEAMO C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036150984 518991061 /nfs/dbraw/zinc/99/10/61/518991061.db2.gz LJCFDMPOKINHTF-OAQYLSRUSA-N 1 1 445.560 2.580 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@H]1C2 ZINC000012869691 525347554 /nfs/dbraw/zinc/34/75/54/525347554.db2.gz OPYGUEHXILVUGD-VPFAPWQOSA-N 1 1 438.568 2.794 50 30 IFEAMO N#CC1(NC(=O)C[NH+]2CCC(C(=O)NCCc3ccccc3F)CC2)CCCCCC1 ZINC000048341886 526433460 /nfs/dbraw/zinc/43/34/60/526433460.db2.gz SJSGBSZVVVONLN-UHFFFAOYSA-N 1 1 428.552 2.929 50 30 IFEAMO C=CCOC[C@@H](O)C[N@H+]1CCCN(c2ccc(NC(=O)/C=C/c3ccccc3)cn2)CC1 ZINC000034682271 555816036 /nfs/dbraw/zinc/81/60/36/555816036.db2.gz UNYFTXYYQBCFLC-SRLUVNLFSA-N 1 1 436.556 2.809 50 30 IFEAMO 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569126297 /nfs/dbraw/zinc/12/62/97/569126297.db2.gz OUDZQKATUGRMRL-UHFFFAOYSA-N 1 1 429.546 2.530 50 30 IFEAMO N#Cc1cc(S(=O)(=O)Nc2ccccc2C[N@@H+]2CCC[C@H](C(N)=O)C2)ccc1Cl ZINC000170617470 569147389 /nfs/dbraw/zinc/14/73/89/569147389.db2.gz LEKMGXGYOPTTPG-HNNXBMFYSA-N 1 1 432.933 2.710 50 30 IFEAMO Cc1[nH]c(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N ZINC000299796528 569284308 /nfs/dbraw/zinc/28/43/08/569284308.db2.gz NXMPXMAPPKPGNY-JOCHJYFZSA-N 1 1 426.492 2.605 50 30 IFEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 ZINC000029985934 569440020 /nfs/dbraw/zinc/44/00/20/569440020.db2.gz CNBJDUNQFNOCJQ-DEOSSOPVSA-N 1 1 430.552 2.684 50 30 IFEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 ZINC000029985934 569440021 /nfs/dbraw/zinc/44/00/21/569440021.db2.gz CNBJDUNQFNOCJQ-DEOSSOPVSA-N 1 1 430.552 2.684 50 30 IFEAMO CC[N@H+]1CCC[C@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000009050726 569498579 /nfs/dbraw/zinc/49/85/79/569498579.db2.gz WIHOJEFUBISFOZ-HNNXBMFYSA-N 1 1 428.558 2.824 50 30 IFEAMO CC[N@@H+]1CCC[C@H]1Cn1cc(O)c(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1N ZINC000009050726 569498580 /nfs/dbraw/zinc/49/85/80/569498580.db2.gz WIHOJEFUBISFOZ-HNNXBMFYSA-N 1 1 428.558 2.824 50 30 IFEAMO CC[N@H+]1CCC[C@H]1Cn1cc(O)c(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1N ZINC000009050726 569498581 /nfs/dbraw/zinc/49/85/81/569498581.db2.gz WIHOJEFUBISFOZ-HNNXBMFYSA-N 1 1 428.558 2.824 50 30 IFEAMO C=CCOC[C@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340793 518996695 /nfs/dbraw/zinc/99/66/95/518996695.db2.gz XEYCMQHRHSSKKF-OAQYLSRUSA-N 1 1 428.552 2.763 50 30 IFEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000105004655 557471443 /nfs/dbraw/zinc/47/14/43/557471443.db2.gz GBBYNGDWEGQSHD-GHTZIAJQSA-N 1 1 448.560 2.887 50 30 IFEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000105004655 557471445 /nfs/dbraw/zinc/47/14/45/557471445.db2.gz GBBYNGDWEGQSHD-GHTZIAJQSA-N 1 1 448.560 2.887 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000014944823 568827898 /nfs/dbraw/zinc/82/78/98/568827898.db2.gz UWZWMUVFZUQWAW-YGWSKSRPSA-N 1 1 443.503 2.707 50 30 IFEAMO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000013014675 569306335 /nfs/dbraw/zinc/30/63/35/569306335.db2.gz XDYLXKUFKJNOIH-UHFFFAOYSA-N 1 1 426.542 2.592 50 30 IFEAMO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000013014675 569306336 /nfs/dbraw/zinc/30/63/36/569306336.db2.gz XDYLXKUFKJNOIH-UHFFFAOYSA-N 1 1 426.542 2.592 50 30 IFEAMO CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1 ZINC000009348062 569524417 /nfs/dbraw/zinc/52/44/17/569524417.db2.gz WHVYPISLEKFSTG-FQEVSTJZSA-N 1 1 428.540 2.738 50 30 IFEAMO C=CC[NH+]1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccc(F)cc2)CC1 ZINC000065306698 518867629 /nfs/dbraw/zinc/86/76/29/518867629.db2.gz SYSMQEUVRDRESB-UHFFFAOYSA-N 1 1 436.487 2.679 50 30 IFEAMO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 ZINC000036313561 518991673 /nfs/dbraw/zinc/99/16/73/518991673.db2.gz WYZDCGLYBGSYPH-MRXNPFEDSA-N 1 1 435.590 2.656 50 30 IFEAMO C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 ZINC000036313561 518991677 /nfs/dbraw/zinc/99/16/77/518991677.db2.gz WYZDCGLYBGSYPH-MRXNPFEDSA-N 1 1 435.590 2.656 50 30 IFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1 ZINC000022802024 519778451 /nfs/dbraw/zinc/77/84/51/519778451.db2.gz MXGOXBMGASMBOO-HSZRJFAPSA-N 1 1 449.551 2.957 50 30 IFEAMO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658279 520849794 /nfs/dbraw/zinc/84/97/94/520849794.db2.gz IZUSIXUHJQYHRF-HPRRTYNQSA-N 1 1 434.536 2.681 50 30 IFEAMO COc1ccc(OC)c(-c2cc(C(=O)NCC#CC[N@@H+]3CCc4ccccc4C3)[nH]n2)c1 ZINC000077197637 524788553 /nfs/dbraw/zinc/78/85/53/524788553.db2.gz JZUIOBPDQROMRZ-UHFFFAOYSA-N 1 1 430.508 2.885 50 30 IFEAMO COc1ccc(OC)c(-c2cc(C(=O)NCC#CC[N@H+]3CCc4ccccc4C3)[nH]n2)c1 ZINC000077197637 524788565 /nfs/dbraw/zinc/78/85/65/524788565.db2.gz JZUIOBPDQROMRZ-UHFFFAOYSA-N 1 1 430.508 2.885 50 30 IFEAMO [NH2+]=C(NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 ZINC000012655371 526807300 /nfs/dbraw/zinc/80/73/00/526807300.db2.gz ZSVRGEYZPLGAAN-UHFFFAOYSA-N 1 1 430.258 2.689 50 30 IFEAMO CC(=O)Nc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1 ZINC000020310181 557007182 /nfs/dbraw/zinc/00/71/82/557007182.db2.gz RAVYZXNVBKJCAP-HXUWFJFHSA-N 1 1 426.517 2.651 50 30 IFEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000011872091 568820829 /nfs/dbraw/zinc/82/08/29/568820829.db2.gz IZHOBFHKCRLLJJ-SFHVURJKSA-N 1 1 439.560 2.505 50 30 IFEAMO COc1ccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c(F)c1 ZINC000020350849 568855938 /nfs/dbraw/zinc/85/59/38/568855938.db2.gz KUKBPMGSSIBCHK-QHCPKHFHSA-N 1 1 426.532 2.637 50 30 IFEAMO COc1ccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c(F)c1 ZINC000020350849 568855940 /nfs/dbraw/zinc/85/59/40/568855940.db2.gz KUKBPMGSSIBCHK-QHCPKHFHSA-N 1 1 426.532 2.637 50 30 IFEAMO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000017178500 569175516 /nfs/dbraw/zinc/17/55/16/569175516.db2.gz OFIWJTTWRQCTLF-HXUWFJFHSA-N 1 1 426.904 2.730 50 30 IFEAMO N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCC[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000017178500 569175517 /nfs/dbraw/zinc/17/55/17/569175517.db2.gz OFIWJTTWRQCTLF-HXUWFJFHSA-N 1 1 426.904 2.730 50 30 IFEAMO COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(C#N)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000096134193 569385910 /nfs/dbraw/zinc/38/59/10/569385910.db2.gz GNVLNWAPJRQNMG-MSOLQXFVSA-N 1 1 438.436 2.753 50 30 IFEAMO COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(C#N)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000096134193 569385911 /nfs/dbraw/zinc/38/59/11/569385911.db2.gz GNVLNWAPJRQNMG-MSOLQXFVSA-N 1 1 438.436 2.753 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000230048065 569418796 /nfs/dbraw/zinc/41/87/96/569418796.db2.gz UWZWMUVFZUQWAW-CQAGSAPUSA-N 1 1 443.503 2.707 50 30 IFEAMO COc1ccc(CNC(=O)[C@@H](C)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512703 569455659 /nfs/dbraw/zinc/45/56/59/569455659.db2.gz HHTDJJYZPPHXFG-LJQANCHMSA-N 1 1 436.556 2.788 50 30 IFEAMO COc1ccc(CNC(=O)[C@@H](C)[N@@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512703 569455661 /nfs/dbraw/zinc/45/56/61/569455661.db2.gz HHTDJJYZPPHXFG-LJQANCHMSA-N 1 1 436.556 2.788 50 30 IFEAMO COc1ccc(CNC(=O)[C@@H](C)[N@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512703 569455662 /nfs/dbraw/zinc/45/56/62/569455662.db2.gz HHTDJJYZPPHXFG-LJQANCHMSA-N 1 1 436.556 2.788 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008952358 569490011 /nfs/dbraw/zinc/49/00/11/569490011.db2.gz OPYGUEHXILVUGD-POERCMIPSA-N 1 1 438.568 2.794 50 30 IFEAMO CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1 ZINC000009348059 569524421 /nfs/dbraw/zinc/52/44/21/569524421.db2.gz WHVYPISLEKFSTG-HXUWFJFHSA-N 1 1 428.540 2.738 50 30 IFEAMO C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207338 123243650 /nfs/dbraw/zinc/24/36/50/123243650.db2.gz NNYQEMPZLDPHPW-INIZCTEOSA-N 1 1 449.573 2.657 50 30 IFEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207338 123243653 /nfs/dbraw/zinc/24/36/53/123243653.db2.gz NNYQEMPZLDPHPW-INIZCTEOSA-N 1 1 449.573 2.657 50 30 IFEAMO C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C[NH+]3C[C@H](C)C[C@@H](C)C3)cs2)cc1 ZINC000022296624 518289576 /nfs/dbraw/zinc/28/95/76/518289576.db2.gz ZJIFDMVJNSCWET-HZPDHXFCSA-N 1 1 446.598 2.785 50 30 IFEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)NCCC[NH+]3CCOCC3)c(=O)oc2c1 ZINC000013629751 518615927 /nfs/dbraw/zinc/61/59/27/518615927.db2.gz PHWCDVOHYSWBND-UHFFFAOYSA-N 1 1 428.529 2.827 50 30 IFEAMO CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](C[NH+]4CCN(C(=O)c5ccccc5)CC4)C(=O)O[C@@H]2[C@@H]13 ZINC000020111264 520876718 /nfs/dbraw/zinc/87/67/18/520876718.db2.gz NSLRPAXRVGEKKC-VEPUTGGDSA-N 1 1 436.552 2.890 50 30 IFEAMO CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)CC1 ZINC000036627968 521702275 /nfs/dbraw/zinc/70/22/75/521702275.db2.gz DZZFCLZIZOPDLS-KRWDZBQOSA-N 1 1 443.573 2.776 50 30 IFEAMO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ONC(=[NH2+])c2ccc3c(c2)OCO3)cc1 ZINC000006161645 556078962 /nfs/dbraw/zinc/07/89/62/556078962.db2.gz KGJSBKBCIYLBLB-UHFFFAOYSA-N 1 1 447.513 2.703 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12 ZINC000248180326 556686472 /nfs/dbraw/zinc/68/64/72/556686472.db2.gz YDQQYFHSOXIFBE-QILISPFLSA-N 1 1 427.504 2.694 50 30 IFEAMO N#Cc1cnc(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc1N ZINC000023194109 557046637 /nfs/dbraw/zinc/04/66/37/557046637.db2.gz PSYSSGSQSKJDNE-UHFFFAOYSA-N 1 1 444.564 2.956 50 30 IFEAMO CCn1c2ccccc2n(CCC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)c1=O ZINC000023753738 557375258 /nfs/dbraw/zinc/37/52/58/557375258.db2.gz CTFMWHYEDUTTSJ-UHFFFAOYSA-N 1 1 431.540 2.819 50 30 IFEAMO O=C(C#Cc1ccccc1)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358748 568859647 /nfs/dbraw/zinc/85/96/47/568859647.db2.gz ZLDKZAUTOZVJNK-QHCPKHFHSA-N 1 1 431.536 2.576 50 30 IFEAMO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000170596430 569142093 /nfs/dbraw/zinc/14/20/93/569142093.db2.gz ZBWCBQHSQRDTQM-KRWDZBQOSA-N 1 1 449.946 2.937 50 30 IFEAMO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1CC(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000170596430 569142095 /nfs/dbraw/zinc/14/20/95/569142095.db2.gz ZBWCBQHSQRDTQM-KRWDZBQOSA-N 1 1 449.946 2.937 50 30 IFEAMO N#Cc1cc(S(=O)(=O)Nc2ccccc2C[N@@H+]2CCC[C@@H](C(N)=O)C2)ccc1Cl ZINC000170617471 569147325 /nfs/dbraw/zinc/14/73/25/569147325.db2.gz LEKMGXGYOPTTPG-OAHLLOKOSA-N 1 1 432.933 2.710 50 30 IFEAMO Cc1c(C)n(CC[NH+]2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000020573108 525683965 /nfs/dbraw/zinc/68/39/65/525683965.db2.gz AMRPBGMQDWRMQP-AFUMVMLFSA-N 1 1 433.516 2.579 50 30 IFEAMO Nc1nnc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccc(Cl)cc3Cl)n2)s1 ZINC000002433518 555778809 /nfs/dbraw/zinc/77/88/09/555778809.db2.gz WXSYZBXIYAUAQW-UHFFFAOYSA-N 1 1 443.345 2.861 50 30 IFEAMO [NH2+]=C(NOC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(I)cc1 ZINC000016447813 556608050 /nfs/dbraw/zinc/60/80/50/556608050.db2.gz DUSADKPUVWCVEY-UHFFFAOYSA-N 1 1 425.182 2.606 50 30 IFEAMO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000049604881 557115097 /nfs/dbraw/zinc/11/50/97/557115097.db2.gz DHNMRPCDLCFFPI-VOVQBANLSA-N 1 1 428.529 2.563 50 30 IFEAMO C=C(C)CNC(N[C@@H]1CCC[N@H+](C2CCCCC2)C1)=C(C#N)C(=O)Nc1ccnn1C ZINC000225505161 557731535 /nfs/dbraw/zinc/73/15/35/557731535.db2.gz JKIOKOGAHVVYKD-UYAOXDASSA-N 1 1 425.581 2.860 50 30 IFEAMO C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@@H](C)NC(=O)C3CCOCC3)n2CC1 ZINC000011872089 568820855 /nfs/dbraw/zinc/82/08/55/568820855.db2.gz IZHOBFHKCRLLJJ-GOSISDBHSA-N 1 1 439.560 2.505 50 30 IFEAMO COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020309779 569359829 /nfs/dbraw/zinc/35/98/29/569359829.db2.gz PVNUFXLWTGBNHA-OAQYLSRUSA-N 1 1 440.496 2.939 50 30 IFEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1cccnc1 ZINC000020310151 569360029 /nfs/dbraw/zinc/36/00/29/569360029.db2.gz XSZVLKNQOFMZGX-FQEVSTJZSA-N 1 1 425.485 2.716 50 30 IFEAMO CC[N@H+]1CCC[C@@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000009050724 569498602 /nfs/dbraw/zinc/49/86/02/569498602.db2.gz WIHOJEFUBISFOZ-OAHLLOKOSA-N 1 1 428.558 2.824 50 30 IFEAMO CC[N@@H+]1CCC[C@@H]1Cn1cc(O)c(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1N ZINC000009050724 569498603 /nfs/dbraw/zinc/49/86/03/569498603.db2.gz WIHOJEFUBISFOZ-OAHLLOKOSA-N 1 1 428.558 2.824 50 30 IFEAMO CC[N@H+]1CCC[C@@H]1Cn1cc(O)c(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1N ZINC000009050724 569498604 /nfs/dbraw/zinc/49/86/04/569498604.db2.gz WIHOJEFUBISFOZ-OAHLLOKOSA-N 1 1 428.558 2.824 50 30 IFEAMO C=CCOC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340792 123251114 /nfs/dbraw/zinc/25/11/14/123251114.db2.gz XEYCMQHRHSSKKF-NRFANRHFSA-N 1 1 428.552 2.763 50 30 IFEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312979 518307896 /nfs/dbraw/zinc/30/78/96/518307896.db2.gz VVXPOWFURFVDQP-OAQYLSRUSA-N 1 1 427.545 2.791 50 30 IFEAMO C=C1CC[C@H]2[C@@H](C[NH+]3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000020610708 518664991 /nfs/dbraw/zinc/66/49/91/518664991.db2.gz AQKVTOZBUQIDGD-HULIKJOXSA-N 1 1 436.552 2.746 50 30 IFEAMO CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)CC1 ZINC000036627972 521701859 /nfs/dbraw/zinc/70/18/59/521701859.db2.gz DZZFCLZIZOPDLS-QGZVFWFLSA-N 1 1 443.573 2.776 50 30 IFEAMO C[C@@H]1CC[C@H]2[C@@H](C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000012662847 524714518 /nfs/dbraw/zinc/71/45/18/524714518.db2.gz XSIDNRVZPCLOKP-PJINAYGWSA-N 1 1 438.568 2.793 50 30 IFEAMO C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@H]3CCC[N@@H+]3CC)cc2)c(=O)c1=O ZINC000033272752 557052401 /nfs/dbraw/zinc/05/24/01/557052401.db2.gz MWRUIRPHMDNXNK-OAQYLSRUSA-N 1 1 446.551 2.612 50 30 IFEAMO C=CCNC(=O)N1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3ccc(F)c(F)c3)c2C1 ZINC000034757174 568867194 /nfs/dbraw/zinc/86/71/94/568867194.db2.gz UIYSPRJGFIXZPF-UHFFFAOYSA-N 1 1 444.486 2.553 50 30 IFEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccncc1 ZINC000020310142 569359998 /nfs/dbraw/zinc/35/99/98/569359998.db2.gz NXAOXXFBFXTRSU-HXUWFJFHSA-N 1 1 425.485 2.716 50 30 IFEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1cccnc1 ZINC000020310155 569360059 /nfs/dbraw/zinc/36/00/59/569360059.db2.gz XSZVLKNQOFMZGX-HXUWFJFHSA-N 1 1 425.485 2.716 50 30 IFEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 ZINC000029985932 569440017 /nfs/dbraw/zinc/44/00/17/569440017.db2.gz CNBJDUNQFNOCJQ-XMMPIXPASA-N 1 1 430.552 2.684 50 30 IFEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 ZINC000029985932 569440018 /nfs/dbraw/zinc/44/00/18/569440018.db2.gz CNBJDUNQFNOCJQ-XMMPIXPASA-N 1 1 430.552 2.684 50 30 IFEAMO C[C@@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](C[NH+]5CCN(C(=O)c6ccco6)CC5)[C@H]4C[C@@]13O2 ZINC000049662140 557117369 /nfs/dbraw/zinc/11/73/69/557117369.db2.gz OHCYJPQXQTWFHA-SXFWVLNKSA-N 1 1 428.529 2.707 50 30 IFEAMO COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000018198719 557250426 /nfs/dbraw/zinc/25/04/26/557250426.db2.gz ZWOBWEIOFRSXBY-QFIPXVFZSA-N 1 1 436.508 2.996 50 30 IFEAMO COc1cccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 ZINC000019790965 563023026 /nfs/dbraw/zinc/02/30/26/563023026.db2.gz HFJZWTDVGAUZDA-FQEVSTJZSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 ZINC000019790965 563023027 /nfs/dbraw/zinc/02/30/27/563023027.db2.gz HFJZWTDVGAUZDA-FQEVSTJZSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 ZINC000019790965 563023029 /nfs/dbraw/zinc/02/30/29/563023029.db2.gz HFJZWTDVGAUZDA-FQEVSTJZSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 ZINC000019790965 563023031 /nfs/dbraw/zinc/02/30/31/563023031.db2.gz HFJZWTDVGAUZDA-FQEVSTJZSA-N 1 1 428.598 2.948 50 30 IFEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccncc1 ZINC000020310139 569360019 /nfs/dbraw/zinc/36/00/19/569360019.db2.gz NXAOXXFBFXTRSU-FQEVSTJZSA-N 1 1 425.485 2.716 50 30 IFEAMO Cn1ncnc1-c1cccc(Nc2cccc(N3CC[C@H](Oc4cnccc4C#N)C3)[nH+]2)c1 ZINC000408525694 569582924 /nfs/dbraw/zinc/58/29/24/569582924.db2.gz VHEICRNQRGFEAC-FQEVSTJZSA-N 1 1 438.495 3.545 50 30 IFEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1 ZINC000036314004 518985636 /nfs/dbraw/zinc/98/56/36/518985636.db2.gz KARGXMYXTSQGDG-NRFANRHFSA-N 1 1 427.545 2.954 50 30 IFEAMO COc1cccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c1 ZINC000036385811 525944066 /nfs/dbraw/zinc/94/40/66/525944066.db2.gz HFJZWTDVGAUZDA-HXUWFJFHSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c1 ZINC000036385811 525944072 /nfs/dbraw/zinc/94/40/72/525944072.db2.gz HFJZWTDVGAUZDA-HXUWFJFHSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c1 ZINC000036385811 525944080 /nfs/dbraw/zinc/94/40/80/525944080.db2.gz HFJZWTDVGAUZDA-HXUWFJFHSA-N 1 1 428.598 2.948 50 30 IFEAMO COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)c1 ZINC000036385811 525944086 /nfs/dbraw/zinc/94/40/86/525944086.db2.gz HFJZWTDVGAUZDA-HXUWFJFHSA-N 1 1 428.598 2.948 50 30 IFEAMO Cc1cc(C(=O)ONC(=[NH2+])c2ccc(I)cc2)ccc1[N+](=O)[O-] ZINC000016426263 556606563 /nfs/dbraw/zinc/60/65/63/556606563.db2.gz FAWWPTBWQQCZKN-UHFFFAOYSA-N 1 1 425.182 2.985 50 30 IFEAMO C=CCNC(=O)CN1CC[NH+](CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000023057372 556989223 /nfs/dbraw/zinc/98/92/23/556989223.db2.gz XAIGYSYKKKVQCY-UHFFFAOYSA-N 1 1 437.466 2.608 50 30 IFEAMO O=C(CN1C(=O)COc2ccc(Cl)cc21)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000023194143 557072626 /nfs/dbraw/zinc/07/26/26/557072626.db2.gz VMCPNUJSSFVHDR-UHFFFAOYSA-N 1 1 428.920 2.844 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12 ZINC000100184965 557353042 /nfs/dbraw/zinc/35/30/42/557353042.db2.gz YDQQYFHSOXIFBE-CQAGSAPUSA-N 1 1 427.504 2.694 50 30 IFEAMO C#CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104985383 568623555 /nfs/dbraw/zinc/62/35/55/568623555.db2.gz OXLXTDJXMUYALJ-FYYLOGMGSA-N 1 1 426.488 2.840 50 30 IFEAMO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[N@@H+](C)Cc2cccc(C#N)c2)c1 ZINC000026325403 568876623 /nfs/dbraw/zinc/87/66/23/568876623.db2.gz FPAUDIKPGPRGIH-UHFFFAOYSA-N 1 1 434.949 2.923 50 30 IFEAMO C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12 ZINC000248180329 568919144 /nfs/dbraw/zinc/91/91/44/568919144.db2.gz YDQQYFHSOXIFBE-YGWSKSRPSA-N 1 1 427.504 2.694 50 30 IFEAMO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309738 569359917 /nfs/dbraw/zinc/35/99/17/569359917.db2.gz ZXBJIAJUZSWRIU-OAQYLSRUSA-N 1 1 440.496 2.939 50 30 IFEAMO CC(C)(C)NC(=O)CN1CCC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000039935358 569482032 /nfs/dbraw/zinc/48/20/32/569482032.db2.gz XGXDBGRLJNQSPU-UHFFFAOYSA-N 1 1 445.633 2.750 50 30 IFEAMO Cc1oc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040284991 569497968 /nfs/dbraw/zinc/49/79/68/569497968.db2.gz WFFVBMBETYJCSU-UHFFFAOYSA-N 1 1 441.513 2.692 50 30 IFEAMO C/C(=N/OCc1nc2c3c(C)c(C)n(CC[NH+]4CCOCC4)c3ncn2n1)c1ccccc1 ZINC000013608189 518457563 /nfs/dbraw/zinc/45/75/63/518457563.db2.gz ZAEWXPRFENBPMG-VEILYXNESA-N 1 1 447.543 2.969 50 30 IFEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1 ZINC000036314003 518993716 /nfs/dbraw/zinc/99/37/16/518993716.db2.gz KARGXMYXTSQGDG-OAQYLSRUSA-N 1 1 427.545 2.954 50 30 IFEAMO CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)CC1 ZINC000012421212 521701838 /nfs/dbraw/zinc/70/18/38/521701838.db2.gz PWXKSQIQNWIWJC-UHFFFAOYSA-N 1 1 443.573 2.920 50 30 IFEAMO C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CC[NH+](C/C=C/c3ccccc3)CC2)C1=O ZINC000022918525 525313143 /nfs/dbraw/zinc/31/31/43/525313143.db2.gz XPILUDVUUODZRD-JLEGMICCSA-N 1 1 429.524 2.614 50 30 IFEAMO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(I)cc2)cc1OC ZINC000008738774 556205382 /nfs/dbraw/zinc/20/53/82/556205382.db2.gz OWOSHKJVOXFWIG-UHFFFAOYSA-N 1 1 426.210 2.786 50 30 IFEAMO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(I)c2)cc1OC ZINC000015769144 556549870 /nfs/dbraw/zinc/54/98/70/556549870.db2.gz HABRXQWMEPNZKN-UHFFFAOYSA-N 1 1 426.210 2.786 50 30 IFEAMO CC(C)C(=O)Nc1nc(CC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000048354119 557072320 /nfs/dbraw/zinc/07/23/20/557072320.db2.gz CWBZZPRRHBKKLZ-UHFFFAOYSA-N 1 1 425.558 2.886 50 30 IFEAMO CC(C)C(=O)Nc1nc(CC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000048354119 557072322 /nfs/dbraw/zinc/07/23/22/557072322.db2.gz CWBZZPRRHBKKLZ-UHFFFAOYSA-N 1 1 425.558 2.886 50 30 IFEAMO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000049662129 557117248 /nfs/dbraw/zinc/11/72/48/557117248.db2.gz MHISSMBNWCQCTD-XWRUHHDXSA-N 1 1 428.529 2.564 50 30 IFEAMO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000020347390 569361057 /nfs/dbraw/zinc/36/10/57/569361057.db2.gz GQWDQVHRPTVHKR-OAQYLSRUSA-N 1 1 440.540 2.710 50 30 IFEAMO COc1ccc(CNC(=O)[C@H](C)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512695 569455693 /nfs/dbraw/zinc/45/56/93/569455693.db2.gz HHTDJJYZPPHXFG-IBGZPJMESA-N 1 1 436.556 2.788 50 30 IFEAMO COc1ccc(CNC(=O)[C@H](C)[N@@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512695 569455695 /nfs/dbraw/zinc/45/56/95/569455695.db2.gz HHTDJJYZPPHXFG-IBGZPJMESA-N 1 1 436.556 2.788 50 30 IFEAMO COc1ccc(CNC(=O)[C@H](C)[N@H+]2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC ZINC000058512695 569455696 /nfs/dbraw/zinc/45/56/96/569455696.db2.gz HHTDJJYZPPHXFG-IBGZPJMESA-N 1 1 436.556 2.788 50 30 IFEAMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008952361 569489992 /nfs/dbraw/zinc/48/99/92/569489992.db2.gz OPYGUEHXILVUGD-FKPBQMAESA-N 1 1 438.568 2.794 50 30 IFEAMO