smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000020477257 521789508 /nfs/dbraw/zinc/78/95/08/521789508.db2.gz KVHSNHFUMUFOKZ-UHFFFAOYSA-N 1 1 442.195 4.442 10 0 IIAEMO CCCC[N@@H+](CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843612 520442509 /nfs/dbraw/zinc/44/25/09/520442509.db2.gz SJQNSXFAYJGOIO-QHCPKHFHSA-N 1 1 444.572 4.489 10 0 IIAEMO COc1ccc(C[N@H+]2CCN(Cc3ccc4cc(F)ccc4n3)C[C@@H]2CCO)c(C)c1C ZINC000020453810 524032809 /nfs/dbraw/zinc/03/28/09/524032809.db2.gz FHTNWUJIGFCCNA-DEOSSOPVSA-N 1 1 437.559 4.068 10 0 IIAEMO COc1cc2c(cc1OC)C[N@H+]([C@H]1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869673 523032772 /nfs/dbraw/zinc/03/27/72/523032772.db2.gz PEYDBBGZWNWSKA-QFIPXVFZSA-N 1 1 435.543 4.414 10 0 IIAEMO COc1cc2c(cc1OC)CN([C@H]1CCC[N@H+](Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869673 523032779 /nfs/dbraw/zinc/03/27/79/523032779.db2.gz PEYDBBGZWNWSKA-QFIPXVFZSA-N 1 1 435.543 4.414 10 0 IIAEMO COc1cc2c(cc1OC)CN([C@H]1CCC[N@@H+](Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869673 523032792 /nfs/dbraw/zinc/03/27/92/523032792.db2.gz PEYDBBGZWNWSKA-QFIPXVFZSA-N 1 1 435.543 4.414 10 0 IIAEMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 ZINC000020280277 563024362 /nfs/dbraw/zinc/02/43/62/563024362.db2.gz QAEFWRFPHWXYHR-QGZVFWFLSA-N 1 1 436.021 4.055 10 0 IIAEMO CC(C)[N@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCc1cccc(F)c1 ZINC000012151201 519695157 /nfs/dbraw/zinc/69/51/57/519695157.db2.gz UNZFNTWAUFOVTF-RXVVDRJESA-N 1 1 426.561 4.004 10 0 IIAEMO COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H]1CCCCC[N@H+]1C)CC2 ZINC000015063457 568635343 /nfs/dbraw/zinc/63/53/43/568635343.db2.gz RKPNCJBSSKNJIJ-DEOSSOPVSA-N 1 1 449.595 4.026 10 0 IIAEMO COc1ccc([C@@H]2CC(c3cccc(F)c3)=NN2C(=O)C[NH+]2CCCCC2)c(OC)c1 ZINC000036344490 569080268 /nfs/dbraw/zinc/08/02/68/569080268.db2.gz BGFSDSCSTKAFAI-QFIPXVFZSA-N 1 1 425.504 4.007 10 0 IIAEMO Cc1ccc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c(C)c1 ZINC000012200833 524482258 /nfs/dbraw/zinc/48/22/58/524482258.db2.gz YWXKLMBUCKJQMC-PKTZIBPZSA-N 1 1 428.573 4.037 10 0 IIAEMO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)C[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055052839 569282212 /nfs/dbraw/zinc/28/22/12/569282212.db2.gz OSIAXJDEXFUFCX-NOZRDPDXSA-N 1 1 446.522 4.004 10 0 IIAEMO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(F)cc2)C[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055052839 569282213 /nfs/dbraw/zinc/28/22/13/569282213.db2.gz OSIAXJDEXFUFCX-NOZRDPDXSA-N 1 1 446.522 4.004 10 0 IIAEMO CCOC(=O)[C@]1(Cc2ccccc2C)CCC[N@@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000011843781 562979645 /nfs/dbraw/zinc/97/96/45/562979645.db2.gz ARNQPCCXZWYDNO-VWLOTQADSA-N 1 1 427.541 4.106 10 0 IIAEMO COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[N@@H+]4[C@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000245295338 568914321 /nfs/dbraw/zinc/91/43/21/568914321.db2.gz CXIIYQXCLMLOKP-OTWHNJEPSA-N 1 1 444.645 4.291 10 0 IIAEMO COC[C@@H]1CCC[N@H+](C2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)C1 ZINC000012245180 522453424 /nfs/dbraw/zinc/45/34/24/522453424.db2.gz ZYDYXJRFHNBWCC-JOCHJYFZSA-N 1 1 447.623 4.212 10 0 IIAEMO Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C2)nn1 ZINC000035397995 525004026 /nfs/dbraw/zinc/00/40/26/525004026.db2.gz QETRWAPMHROVGS-FCHUYYIVSA-N 1 1 435.616 4.049 10 0 IIAEMO C[C@H](c1ccco1)[N@H+](C)Cc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)[nH]1 ZINC000012245083 526145745 /nfs/dbraw/zinc/14/57/45/526145745.db2.gz PVCIAUDDTNUSIU-MRXNPFEDSA-N 1 1 448.548 4.214 10 0 IIAEMO C[C@H](c1ccco1)[N@@H+](C)Cc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)[nH]1 ZINC000012245083 526145748 /nfs/dbraw/zinc/14/57/48/526145748.db2.gz PVCIAUDDTNUSIU-MRXNPFEDSA-N 1 1 448.548 4.214 10 0 IIAEMO O=C(c1cnc(CN2CCCC2)s1)N1CC[C@@]2(C1)CCC[N@H+](Cc1ccc(F)cc1)C2 ZINC000012718809 526872423 /nfs/dbraw/zinc/87/24/23/526872423.db2.gz ALHXZTABANCAKK-DEOSSOPVSA-N 1 1 442.604 4.006 10 0 IIAEMO CSc1ccccc1C(=O)N1CCOc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000014992828 557838164 /nfs/dbraw/zinc/83/81/64/557838164.db2.gz DJRKZEXBEUMCEE-HDICACEKSA-N 1 1 426.582 4.053 10 0 IIAEMO CSc1ccccc1C(=O)N1CCOc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000014992828 557838166 /nfs/dbraw/zinc/83/81/66/557838166.db2.gz DJRKZEXBEUMCEE-HDICACEKSA-N 1 1 426.582 4.053 10 0 IIAEMO Cc1c[nH+]cn1CCc1nc2c3ccccc3nc(SCC(=O)c3ccc(F)cc3)n2n1 ZINC000009472218 569538987 /nfs/dbraw/zinc/53/89/87/569538987.db2.gz KSAQYHXXRJTPEX-UHFFFAOYSA-N 1 1 446.511 4.139 10 0 IIAEMO CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2c(C)nn(C)c2Cl)C1 ZINC000012315695 521356044 /nfs/dbraw/zinc/35/60/44/521356044.db2.gz QAPQRLYMPJBJCW-NRFANRHFSA-N 1 1 425.907 4.048 10 0 IIAEMO CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCC[N@@H+](Cc2c(C)nn(C)c2Cl)C1 ZINC000012315695 521356053 /nfs/dbraw/zinc/35/60/53/521356053.db2.gz QAPQRLYMPJBJCW-NRFANRHFSA-N 1 1 425.907 4.048 10 0 IIAEMO CCn1cc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314537 523370968 /nfs/dbraw/zinc/37/09/68/523370968.db2.gz KDEIZPKINVOIPA-FQEVSTJZSA-N 1 1 428.540 4.297 10 0 IIAEMO O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869946 526778821 /nfs/dbraw/zinc/77/88/21/526778821.db2.gz FETGPEOJDGKBCJ-LADGPHEKSA-N 1 1 435.955 4.113 10 0 IIAEMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000003635820 562937142 /nfs/dbraw/zinc/93/71/42/562937142.db2.gz DLLULNTXJPATBC-FQEVSTJZSA-N 1 1 442.600 4.200 10 0 in-man IIAEMO CC(C)(C)OC(=O)N1C[C@@]2(c3ccc(Cl)cc3)C[N@@H+](Cc3ccccc3)C[C@@H]2C1=O ZINC000498050879 569161362 /nfs/dbraw/zinc/16/13/62/569161362.db2.gz XXZPOPPRBWDUJY-HYBUGGRVSA-N 1 1 426.944 4.487 10 0 IIAEMO CCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843611 520443112 /nfs/dbraw/zinc/44/31/12/520443112.db2.gz SJQNSXFAYJGOIO-HSZRJFAPSA-N 1 1 444.572 4.489 10 0 IIAEMO Cc1ccccc1-c1ccc(N2CCC[C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C2)nn1 ZINC000035397994 525006969 /nfs/dbraw/zinc/00/69/69/525006969.db2.gz QETRWAPMHROVGS-VXKWHMMOSA-N 1 1 435.616 4.049 10 0 IIAEMO O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](CCCc2ccccc2)C1)C1CCCCC1 ZINC000004236230 291385791 /nfs/dbraw/zinc/38/57/91/291385791.db2.gz PJBBIXVEFBSANT-JTHBVZDNSA-N 1 1 433.596 4.419 10 0 biogenic IIAEMO CCOc1cc(CNCCC[NH2+]CCO)ccc1OCc1ccc(Cl)cc1Cl ZINC000013732863 556296430 /nfs/dbraw/zinc/29/64/30/556296430.db2.gz VHKHSPGGUDVBTB-UHFFFAOYSA-N 1 1 427.372 4.033 10 0 IIAEMO CC(C)COC(=O)c1ccc([C@H](O)C[N@@H+](C)Cc2ccccc2)cc1C(=O)OCC(C)C ZINC000232320469 557837100 /nfs/dbraw/zinc/83/71/00/557837100.db2.gz PHRGMHLHUQYTSC-XMMPIXPASA-N 1 1 441.568 4.478 10 0 IIAEMO CC[C@@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccco1 ZINC000036312138 568997634 /nfs/dbraw/zinc/99/76/34/568997634.db2.gz ZVSHRQFRWDSWCG-QGZVFWFLSA-N 1 1 440.519 4.266 10 0 IIAEMO COc1ccc(-c2noc(C[N@@H+]3CC[C@@H](c4ccccc4Cl)C3)n2)c(OC)c1OC ZINC000020209076 569355998 /nfs/dbraw/zinc/35/59/98/569355998.db2.gz PMNDZBYTRCDXPO-CQSZACIVSA-N 1 1 429.904 4.405 10 0 IIAEMO COc1ccc(-c2noc(C[N@H+]3CC[C@@H](c4ccccc4Cl)C3)n2)c(OC)c1OC ZINC000020209076 569356000 /nfs/dbraw/zinc/35/60/00/569356000.db2.gz PMNDZBYTRCDXPO-CQSZACIVSA-N 1 1 429.904 4.405 10 0 IIAEMO CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2c(C)nn(C)c2Cl)C1 ZINC000012315694 521179917 /nfs/dbraw/zinc/17/99/17/521179917.db2.gz QAPQRLYMPJBJCW-OAQYLSRUSA-N 1 1 425.907 4.048 10 0 IIAEMO CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCC[N@@H+](Cc2c(C)nn(C)c2Cl)C1 ZINC000012315694 521179922 /nfs/dbraw/zinc/17/99/22/521179922.db2.gz QAPQRLYMPJBJCW-OAQYLSRUSA-N 1 1 425.907 4.048 10 0 IIAEMO CCn1c2ccccc2nc1[C@@H]1C[C@H]2CN(Cc3ccccc3OC)C(=O)[C@]23CCC[N@H+]13 ZINC000012302679 523292302 /nfs/dbraw/zinc/29/23/02/523292302.db2.gz BTPJLBCLFNZLJZ-NHZRIVAWSA-N 1 1 430.552 4.003 10 0 IIAEMO CCn1c2ccccc2nc1[C@@H]1C[C@H]2CN(Cc3ccccc3OC)C(=O)[C@]23CCC[N@@H+]13 ZINC000012302679 523292305 /nfs/dbraw/zinc/29/23/05/523292305.db2.gz BTPJLBCLFNZLJZ-NHZRIVAWSA-N 1 1 430.552 4.003 10 0 IIAEMO CCOC(=O)[C@@]1(Cc2ccccc2C)CCC[N@@H+](Cc2cc(OC)c(O)c(OC)c2)C1 ZINC000011843782 562979590 /nfs/dbraw/zinc/97/95/90/562979590.db2.gz ARNQPCCXZWYDNO-RUZDIDTESA-N 1 1 427.541 4.106 10 0 IIAEMO COc1ccc(-c2noc(C[N@@H+]3CC[C@H](c4ccccc4Cl)C3)n2)c(OC)c1OC ZINC000020209080 569356008 /nfs/dbraw/zinc/35/60/08/569356008.db2.gz PMNDZBYTRCDXPO-AWEZNQCLSA-N 1 1 429.904 4.405 10 0 IIAEMO COc1ccc(-c2noc(C[N@H+]3CC[C@H](c4ccccc4Cl)C3)n2)c(OC)c1OC ZINC000020209080 569356010 /nfs/dbraw/zinc/35/60/10/569356010.db2.gz PMNDZBYTRCDXPO-AWEZNQCLSA-N 1 1 429.904 4.405 10 0 IIAEMO C[NH+]1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000023478092 523892747 /nfs/dbraw/zinc/89/27/47/523892747.db2.gz GEMFAWUXUVGGTE-LHBWWWJDSA-N 1 1 428.580 4.057 10 0 in-vitro IIAEMO C[NH+]1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000023478089 557093935 /nfs/dbraw/zinc/09/39/35/557093935.db2.gz GEMFAWUXUVGGTE-ILEJCEIASA-N 1 1 428.580 4.057 10 0 in-vitro IIAEMO CC[N@@H+]1CCc2c(c(CN(C(=O)Cc3ccc(F)cc3)C3CC3)nn2-c2ccc(C)cc2)C1 ZINC000035926198 521723494 /nfs/dbraw/zinc/72/34/94/521723494.db2.gz YXBBSNZFXXFGKX-UHFFFAOYSA-N 1 1 446.570 4.432 10 0 IIAEMO CC[N@H+]1CCc2c(c(CN(C(=O)Cc3ccc(F)cc3)C3CC3)nn2-c2ccc(C)cc2)C1 ZINC000035926198 521723495 /nfs/dbraw/zinc/72/34/95/521723495.db2.gz YXBBSNZFXXFGKX-UHFFFAOYSA-N 1 1 446.570 4.432 10 0 IIAEMO COc1cccc2ccc(C[N@H+]3CCC[C@H](N4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998382 524262429 /nfs/dbraw/zinc/26/24/29/524262429.db2.gz CCOCXWPPQIQJKO-DEOSSOPVSA-N 1 1 434.559 4.169 10 0 IIAEMO COc1cccc2ccc(CN3CCC[C@H]([NH+]4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998382 524262442 /nfs/dbraw/zinc/26/24/42/524262442.db2.gz CCOCXWPPQIQJKO-DEOSSOPVSA-N 1 1 434.559 4.169 10 0 IIAEMO COc1ccc(OC)c(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1 ZINC000014975898 556468333 /nfs/dbraw/zinc/46/83/33/556468333.db2.gz BWSGISVSQMZDOQ-RTWAWAEBSA-N 1 1 432.561 4.103 10 0 IIAEMO COc1ccc(OC)c(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1 ZINC000014975898 556468334 /nfs/dbraw/zinc/46/83/34/556468334.db2.gz BWSGISVSQMZDOQ-RTWAWAEBSA-N 1 1 432.561 4.103 10 0 IIAEMO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@@H]3C[N@@H+](C)CC[C@@H]32)cc1 ZINC000095996510 569378707 /nfs/dbraw/zinc/37/87/07/569378707.db2.gz XYFLQNWUFBRRNJ-UTKZUKDTSA-N 1 1 426.948 4.175 10 0 IIAEMO CCOc1ccc2nc(C[N@@H+]3CCN(Cc4ccccc4OCC)[C@@H](CCO)C3)ccc2c1 ZINC000020775998 521299459 /nfs/dbraw/zinc/29/94/59/521299459.db2.gz GEACFDKUFUTDHQ-DEOSSOPVSA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(C[N@H+]3CCN(Cc4ccccc4OCC)[C@@H](CCO)C3)ccc2c1 ZINC000020775998 521299465 /nfs/dbraw/zinc/29/94/65/521299465.db2.gz GEACFDKUFUTDHQ-DEOSSOPVSA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(CN3CC[N@H+](Cc4ccccc4OCC)[C@@H](CCO)C3)ccc2c1 ZINC000020775998 521299474 /nfs/dbraw/zinc/29/94/74/521299474.db2.gz GEACFDKUFUTDHQ-DEOSSOPVSA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(CN3CC[N@@H+](Cc4ccccc4OCC)[C@@H](CCO)C3)ccc2c1 ZINC000020775998 521299480 /nfs/dbraw/zinc/29/94/80/521299480.db2.gz GEACFDKUFUTDHQ-DEOSSOPVSA-N 1 1 449.595 4.101 10 0 IIAEMO C[C@@H](c1ccco1)[N@H+](C)Cc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)[nH]1 ZINC000012245084 526135806 /nfs/dbraw/zinc/13/58/06/526135806.db2.gz PVCIAUDDTNUSIU-INIZCTEOSA-N 1 1 448.548 4.214 10 0 IIAEMO C[C@@H](c1ccco1)[N@@H+](C)Cc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)c(=O)[nH]1 ZINC000012245084 526135812 /nfs/dbraw/zinc/13/58/12/526135812.db2.gz PVCIAUDDTNUSIU-INIZCTEOSA-N 1 1 448.548 4.214 10 0 IIAEMO CC[N@@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3ccc(F)cc3)nn2-c2ccccc2)C1 ZINC000034762174 555904400 /nfs/dbraw/zinc/90/44/00/555904400.db2.gz YSMLEBLEMJICSL-UHFFFAOYSA-N 1 1 432.543 4.442 10 0 IIAEMO CC[N@H+]1CCc2c(c(CN(CC3CC3)C(=O)c3ccc(F)cc3)nn2-c2ccccc2)C1 ZINC000034762174 555904409 /nfs/dbraw/zinc/90/44/09/555904409.db2.gz YSMLEBLEMJICSL-UHFFFAOYSA-N 1 1 432.543 4.442 10 0 IIAEMO CC(C)NC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccccc1Cl ZINC000052596088 556719661 /nfs/dbraw/zinc/71/96/61/556719661.db2.gz NEEFIRVNZQTAFG-UZLBHIALSA-N 1 1 428.989 4.476 10 0 IIAEMO CC(C)NC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1Cl ZINC000052596088 556719663 /nfs/dbraw/zinc/71/96/63/556719663.db2.gz NEEFIRVNZQTAFG-UZLBHIALSA-N 1 1 428.989 4.476 10 0 IIAEMO CC[C@H]1[C@H]([NH+]2CCCC2)Oc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000105518595 557331755 /nfs/dbraw/zinc/33/17/55/557331755.db2.gz ICBSBTSRZHYVGZ-PWBHZWRTSA-N 1 1 441.524 4.414 10 0 IIAEMO CCOc1ccc2nc(C[N@@H+]3CCN(Cc4ccccc4OCC)[C@H](CCO)C3)ccc2c1 ZINC000036379390 563093701 /nfs/dbraw/zinc/09/37/01/563093701.db2.gz GEACFDKUFUTDHQ-XMMPIXPASA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(C[N@H+]3CCN(Cc4ccccc4OCC)[C@H](CCO)C3)ccc2c1 ZINC000036379390 563093704 /nfs/dbraw/zinc/09/37/04/563093704.db2.gz GEACFDKUFUTDHQ-XMMPIXPASA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(CN3CC[N@H+](Cc4ccccc4OCC)[C@H](CCO)C3)ccc2c1 ZINC000036379390 563093705 /nfs/dbraw/zinc/09/37/05/563093705.db2.gz GEACFDKUFUTDHQ-XMMPIXPASA-N 1 1 449.595 4.101 10 0 IIAEMO CCOc1ccc2nc(CN3CC[N@@H+](Cc4ccccc4OCC)[C@H](CCO)C3)ccc2c1 ZINC000036379390 563093707 /nfs/dbraw/zinc/09/37/07/563093707.db2.gz GEACFDKUFUTDHQ-XMMPIXPASA-N 1 1 449.595 4.101 10 0 IIAEMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297754 523780319 /nfs/dbraw/zinc/78/03/19/523780319.db2.gz CCCPIOWGNUDMOS-SFHVURJKSA-N 1 1 435.499 4.436 10 0 IIAEMO O[C@H](c1ccc(F)cc1)C1CC[NH+](Cc2cccc(I)c2)CC1 ZINC000013473848 562988480 /nfs/dbraw/zinc/98/84/80/562988480.db2.gz YVZFDJUHGYARBA-LJQANCHMSA-N 1 1 425.285 4.376 10 0 IIAEMO COC[C@H]1CCC[N@H+](C2CCN(c3ccc(C(=O)N4CCc5ccccc5C4)cc3)CC2)C1 ZINC000012245181 522830050 /nfs/dbraw/zinc/83/00/50/522830050.db2.gz ZYDYXJRFHNBWCC-QFIPXVFZSA-N 1 1 447.623 4.212 10 0 IIAEMO CCCCN(C)C(=O)c1nc2ccccn2c1CNCC[N@@H+]1CC[C@H](c2ccccc2C)C1 ZINC000022914142 520397574 /nfs/dbraw/zinc/39/75/74/520397574.db2.gz BHFLCFWAYBGEPL-QFIPXVFZSA-N 1 1 447.627 4.094 10 0 IIAEMO CCCCN(C)C(=O)c1nc2ccccn2c1CNCC[N@H+]1CC[C@H](c2ccccc2C)C1 ZINC000022914142 520397578 /nfs/dbraw/zinc/39/75/78/520397578.db2.gz BHFLCFWAYBGEPL-QFIPXVFZSA-N 1 1 447.627 4.094 10 0 IIAEMO CC[NH+](CC)C[C@@H](O)COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1OC ZINC000012196215 520721733 /nfs/dbraw/zinc/72/17/33/520721733.db2.gz BLWBVALYHBVRAN-XMMPIXPASA-N 1 1 442.575 4.205 10 0 IIAEMO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(C)c1 ZINC000034855517 555923978 /nfs/dbraw/zinc/92/39/78/555923978.db2.gz DTQXIPPJHYPPOD-UUOWRZLLSA-N 1 1 425.573 4.209 10 0 IIAEMO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(C)c1 ZINC000034855517 555923980 /nfs/dbraw/zinc/92/39/80/555923980.db2.gz DTQXIPPJHYPPOD-UUOWRZLLSA-N 1 1 425.573 4.209 10 0 IIAEMO O=C(NCc1ccccc1)[C@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960528 569432770 /nfs/dbraw/zinc/43/27/70/569432770.db2.gz FQDQKUMUXAMUTA-QHCPKHFHSA-N 1 1 439.563 4.191 10 0 IIAEMO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@H]3C[N@@H+](C)CC[C@@H]32)cc1 ZINC000222204338 568884921 /nfs/dbraw/zinc/88/49/21/568884921.db2.gz XYFLQNWUFBRRNJ-UWJYYQICSA-N 1 1 426.948 4.175 10 0 IIAEMO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc(N3CC[N@H+]4CCC[C@@H]4C3)cc21 ZINC000013645866 132352355 /nfs/dbraw/zinc/35/23/55/132352355.db2.gz XNELKPKYCQGGFW-JOCHJYFZSA-N 1 1 431.561 4.316 10 0 in-vitro IIAEMO CCCCN(C)C(=O)c1nc2ccccn2c1CNCC[N@@H+]1CC[C@@H](c2ccccc2C)C1 ZINC000022914137 520397415 /nfs/dbraw/zinc/39/74/15/520397415.db2.gz BHFLCFWAYBGEPL-JOCHJYFZSA-N 1 1 447.627 4.094 10 0 IIAEMO CCCCN(C)C(=O)c1nc2ccccn2c1CNCC[N@H+]1CC[C@@H](c2ccccc2C)C1 ZINC000022914137 520397423 /nfs/dbraw/zinc/39/74/23/520397423.db2.gz BHFLCFWAYBGEPL-JOCHJYFZSA-N 1 1 447.627 4.094 10 0 IIAEMO CC(=O)N1CCN(CCOc2ccc(C[N@@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000015071902 556496648 /nfs/dbraw/zinc/49/66/48/556496648.db2.gz UXALOQSTFZCEJX-UHFFFAOYSA-N 1 1 437.609 4.076 10 0 IIAEMO COc1ccc(CC2(CO)CC[NH+](Cc3sc(N4CCCC4)nc3Cl)CC2)cc1 ZINC000019227299 556717057 /nfs/dbraw/zinc/71/70/57/556717057.db2.gz IAGRSCITUCRYPE-UHFFFAOYSA-N 1 1 436.021 4.223 10 0 IIAEMO CCN(C)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@@H+](Cc1ccccc1)C3 ZINC000669385150 568886591 /nfs/dbraw/zinc/88/65/91/568886591.db2.gz BDSXKVFGXWZJQU-UHFFFAOYSA-N 1 1 430.577 4.462 10 0 IIAEMO CCN(C)c1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N@H+](Cc1ccccc1)C3 ZINC000669385150 568886592 /nfs/dbraw/zinc/88/65/92/568886592.db2.gz BDSXKVFGXWZJQU-UHFFFAOYSA-N 1 1 430.577 4.462 10 0 IIAEMO CCn1cc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314536 523371866 /nfs/dbraw/zinc/37/18/66/523371866.db2.gz KDEIZPKINVOIPA-HXUWFJFHSA-N 1 1 428.540 4.297 10 0 IIAEMO C[C@@H](CNC(=O)CN1CCCCC1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000011997355 556679144 /nfs/dbraw/zinc/67/91/44/556679144.db2.gz OCUHIHVSKFTXNK-QHCPKHFHSA-N 1 1 449.639 4.436 10 0 IIAEMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C/C=C/I ZINC000058512113 563143892 /nfs/dbraw/zinc/14/38/92/563143892.db2.gz YYCOWMQMXNLRHZ-DXWKFQSLSA-N 1 1 425.310 4.053 10 0 IIAEMO COc1cc2c(cc1OC)CN(c1nc(C[NH+]3CCCC3)nc3sc(C)c(C)c31)CC2 ZINC000003312090 132263711 /nfs/dbraw/zinc/26/37/11/132263711.db2.gz VCERLNGTLWEWPR-UHFFFAOYSA-N 1 1 438.597 4.484 10 0 IIAEMO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[N@@H+]4[C@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000004757553 556010102 /nfs/dbraw/zinc/01/01/02/556010102.db2.gz CXIIYQXCLMLOKP-CEXWTWQISA-N 1 1 444.645 4.291 10 0 IIAEMO COc1ccc(OC)c(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1 ZINC000014882055 556454099 /nfs/dbraw/zinc/45/40/99/556454099.db2.gz KLAVHVIBSAKYNH-IBGZPJMESA-N 1 1 442.629 4.061 10 0 IIAEMO COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@H]1CCCCC[N@H+]1C)CC2 ZINC000015063458 568635369 /nfs/dbraw/zinc/63/53/69/568635369.db2.gz RKPNCJBSSKNJIJ-XMMPIXPASA-N 1 1 449.595 4.026 10 0 IIAEMO Cc1nn(-c2cccc(F)c2)c2nc(C)cc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c12 ZINC000009266386 569517472 /nfs/dbraw/zinc/51/74/72/569517472.db2.gz RFVSSXVTVDGNAM-UHFFFAOYSA-N 1 1 445.542 4.428 10 0 IIAEMO C[C@H](CNC(=O)CN1CCCCC1)Oc1ccc(C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000011997361 556679136 /nfs/dbraw/zinc/67/91/36/556679136.db2.gz OCUHIHVSKFTXNK-HSZRJFAPSA-N 1 1 449.639 4.436 10 0 IIAEMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 ZINC000020280280 563024404 /nfs/dbraw/zinc/02/44/04/563024404.db2.gz QAEFWRFPHWXYHR-KRWDZBQOSA-N 1 1 436.021 4.055 10 0 IIAEMO O=C(C[N@H+]1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000536558808 568929178 /nfs/dbraw/zinc/92/91/78/568929178.db2.gz AFFLOFZORVRBBR-MBOZVWFJSA-N 1 1 438.959 4.451 10 0 IIAEMO CC(=O)Nc1ccc(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)s1 ZINC000012099129 519716552 /nfs/dbraw/zinc/71/65/52/519716552.db2.gz LSANGIBOEWPMHC-GOSISDBHSA-N 1 1 445.658 4.064 10 0 IIAEMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449358 523780091 /nfs/dbraw/zinc/78/00/91/523780091.db2.gz OHKSSOPUDVGOQQ-IBGZPJMESA-N 1 1 435.499 4.436 10 0 IIAEMO COc1ccc(C[N@@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c(OC)c1C ZINC000012454685 524041110 /nfs/dbraw/zinc/04/11/10/524041110.db2.gz CDKPRXVRSZCTIN-SFTDATJTSA-N 1 1 444.572 4.165 10 0 IIAEMO COc1ccc(C[N@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c(OC)c1C ZINC000012454685 524041114 /nfs/dbraw/zinc/04/11/14/524041114.db2.gz CDKPRXVRSZCTIN-SFTDATJTSA-N 1 1 444.572 4.165 10 0 IIAEMO COC(=O)c1sc2nc(C[N@@H+](C)CC(C)C)ccc2c1NC(=O)Cc1ccccc1F ZINC000011841403 556364991 /nfs/dbraw/zinc/36/49/91/556364991.db2.gz GNBSPHZTMCKPQE-UHFFFAOYSA-N 1 1 443.544 4.491 10 0 IIAEMO CC[C@H]1[C@H]([NH+]2CCCC2)Oc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000016958568 556650849 /nfs/dbraw/zinc/65/08/49/556650849.db2.gz ICBSBTSRZHYVGZ-IUUIHGGBSA-N 1 1 441.524 4.414 10 0 IIAEMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000036248204 563092404 /nfs/dbraw/zinc/09/24/04/563092404.db2.gz PTXOOZZUDQZJHO-GOSISDBHSA-N 1 1 439.506 4.336 10 0 in-vitro IIAEMO COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1CC(C)C ZINC000012246141 524473419 /nfs/dbraw/zinc/47/34/19/524473419.db2.gz JSMQKRUBQRXKNV-NQIIRXRSSA-N 1 1 438.597 4.079 10 0 IIAEMO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccccc1 ZINC000012242143 526767905 /nfs/dbraw/zinc/76/79/05/526767905.db2.gz UQSYTCDDWOBNDW-OFNKIYASSA-N 1 1 443.576 4.010 10 0 IIAEMO COc1ccc(OC)c(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)c1 ZINC000014882054 556454164 /nfs/dbraw/zinc/45/41/64/556454164.db2.gz KLAVHVIBSAKYNH-LJQANCHMSA-N 1 1 442.629 4.061 10 0 IIAEMO CC(C)CCN(Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccco1 ZINC000036313472 568998466 /nfs/dbraw/zinc/99/84/66/568998466.db2.gz XRCJHRPQIYQXIT-UHFFFAOYSA-N 1 1 436.556 4.375 10 0 IIAEMO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@@H]3C[N@@H+](C)CC[C@H]32)cc1 ZINC000095996509 569378725 /nfs/dbraw/zinc/37/87/25/569378725.db2.gz XYFLQNWUFBRRNJ-DYESRHJHSA-N 1 1 426.948 4.175 10 0 IIAEMO CCC[N@H+](CC1CC1)Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1cccc(OC)c1 ZINC000012552936 521625746 /nfs/dbraw/zinc/62/57/46/521625746.db2.gz IUBZVZAQCZPMNL-UHFFFAOYSA-N 1 1 449.580 4.257 10 0 IIAEMO CCC[N@@H+](CC1CC1)Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1cccc(OC)c1 ZINC000012552936 521625749 /nfs/dbraw/zinc/62/57/49/521625749.db2.gz IUBZVZAQCZPMNL-UHFFFAOYSA-N 1 1 449.580 4.257 10 0 IIAEMO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@H+](Cc2ccc3cc(NC(C)=O)ccc3n2)C1 ZINC000012304128 524303073 /nfs/dbraw/zinc/30/30/73/524303073.db2.gz BRHVZLYAXRMJCJ-SFHVURJKSA-N 1 1 435.499 4.436 10 0 IIAEMO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@@H+](Cc2ccc3cc(NC(C)=O)ccc3n2)C1 ZINC000012304128 524303081 /nfs/dbraw/zinc/30/30/81/524303081.db2.gz BRHVZLYAXRMJCJ-SFHVURJKSA-N 1 1 435.499 4.436 10 0 IIAEMO C[N@@H+](Cc1ccc2nccnc2c1)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 ZINC000011790836 536474032 /nfs/dbraw/zinc/47/40/32/536474032.db2.gz DJDHEDAYIMCBJQ-UHFFFAOYSA-N 1 1 443.595 4.403 10 0 IIAEMO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc(N3CC[N@H+]4CCC[C@H]4C3)cc21 ZINC000058533539 563143957 /nfs/dbraw/zinc/14/39/57/563143957.db2.gz XNELKPKYCQGGFW-QFIPXVFZSA-N 1 1 431.561 4.316 10 0 in-vitro IIAEMO O=C(NCc1ccccc1)[C@@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960529 569432778 /nfs/dbraw/zinc/43/27/78/569432778.db2.gz FQDQKUMUXAMUTA-HSZRJFAPSA-N 1 1 439.563 4.191 10 0 IIAEMO CCC(=O)Nc1cccnc1-c1ccc(C(=O)NCCC[N@@H+](C)Cc2ccccc2)cc1 ZINC000021708546 521230970 /nfs/dbraw/zinc/23/09/70/521230970.db2.gz VEEPWNSTNABXRK-UHFFFAOYSA-N 1 1 430.552 4.349 10 0 IIAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCCN(Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869670 523030908 /nfs/dbraw/zinc/03/09/08/523030908.db2.gz PEYDBBGZWNWSKA-JOCHJYFZSA-N 1 1 435.543 4.414 10 0 IIAEMO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@H+](Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869670 523030916 /nfs/dbraw/zinc/03/09/16/523030916.db2.gz PEYDBBGZWNWSKA-JOCHJYFZSA-N 1 1 435.543 4.414 10 0 IIAEMO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@@H+](Cc3ccc4cccc(F)c4n3)C1)CC2 ZINC000020869670 523030927 /nfs/dbraw/zinc/03/09/27/523030927.db2.gz PEYDBBGZWNWSKA-JOCHJYFZSA-N 1 1 435.543 4.414 10 0 IIAEMO O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869947 526777285 /nfs/dbraw/zinc/77/72/85/526777285.db2.gz FETGPEOJDGKBCJ-ISKFKSNPSA-N 1 1 435.955 4.113 10 0 IIAEMO O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869949 526777298 /nfs/dbraw/zinc/77/72/98/526777298.db2.gz FETGPEOJDGKBCJ-VWNXMTODSA-N 1 1 435.955 4.113 10 0 IIAEMO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@@H+](Cc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000011972877 556382795 /nfs/dbraw/zinc/38/27/95/556382795.db2.gz OHDNLCYMQKTCLT-PKTZIBPZSA-N 1 1 432.593 4.275 10 0 IIAEMO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@H+](Cc3ccc(-c4ccccc4)cc3)C2)n1 ZINC000011972877 556382798 /nfs/dbraw/zinc/38/27/98/556382798.db2.gz OHDNLCYMQKTCLT-PKTZIBPZSA-N 1 1 432.593 4.275 10 0 IIAEMO COc1cc2ncnc(Nc3ccc(Cl)c(F)c3)c2cc1OCCC[NH+]1CCOCC1 ZINC000504301544 557055450 /nfs/dbraw/zinc/05/54/50/557055450.db2.gz WTDLLXPLBLPTEP-UHFFFAOYSA-N 1 1 446.910 4.276 10 0 IIAEMO CN(C(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)N2CC[C@H]3C[N@@H+](C)CC[C@H]32)cc1 ZINC000230229743 569440350 /nfs/dbraw/zinc/44/03/50/569440350.db2.gz XYFLQNWUFBRRNJ-LAUBAEHRSA-N 1 1 426.948 4.175 10 0 IIAEMO CC[NH+](CC)C[C@H](O)COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1OC ZINC000012196226 520736892 /nfs/dbraw/zinc/73/68/92/520736892.db2.gz BLWBVALYHBVRAN-DEOSSOPVSA-N 1 1 442.575 4.205 10 0 IIAEMO COc1cccc2ccc(C[N@H+]3CCC[C@@H](N4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998380 524262111 /nfs/dbraw/zinc/26/21/11/524262111.db2.gz CCOCXWPPQIQJKO-XMMPIXPASA-N 1 1 434.559 4.169 10 0 IIAEMO COc1cccc2ccc(CN3CCC[C@@H]([NH+]4CCN(c5ccc(F)cc5)CC4)C3)nc21 ZINC000020998380 524262117 /nfs/dbraw/zinc/26/21/17/524262117.db2.gz CCOCXWPPQIQJKO-XMMPIXPASA-N 1 1 434.559 4.169 10 0 IIAEMO Cc1nc(CC(=O)NCCCOc2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cs1 ZINC000012150009 526790297 /nfs/dbraw/zinc/79/02/97/526790297.db2.gz BXGLENGJTSUPCY-UHFFFAOYSA-N 1 1 435.593 4.138 10 0 IIAEMO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(C)c1 ZINC000034855515 555923975 /nfs/dbraw/zinc/92/39/75/555923975.db2.gz DTQXIPPJHYPPOD-MHECFPHRSA-N 1 1 425.573 4.209 10 0 IIAEMO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(C)c1 ZINC000034855515 555923976 /nfs/dbraw/zinc/92/39/76/555923976.db2.gz DTQXIPPJHYPPOD-MHECFPHRSA-N 1 1 425.573 4.209 10 0 IIAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740368 556300530 /nfs/dbraw/zinc/30/05/30/556300530.db2.gz HDFVLFGEKXGDMR-JOCHJYFZSA-N 1 1 428.536 4.220 10 0 IIAEMO CC[N@H+]1CCC[C@@H]1CNCc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740368 556300535 /nfs/dbraw/zinc/30/05/35/556300535.db2.gz HDFVLFGEKXGDMR-JOCHJYFZSA-N 1 1 428.536 4.220 10 0 IIAEMO NC(=O)C1([NH+]2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1 ZINC000000597537 562918486 /nfs/dbraw/zinc/91/84/86/562918486.db2.gz NWPJLRSCSQHPJV-UHFFFAOYSA-N 1 1 446.639 4.119 10 0 in-man IIAEMO CCCN(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccccc1 ZINC000036312196 568997596 /nfs/dbraw/zinc/99/75/96/568997596.db2.gz BGJDPSQJCCWZSH-UHFFFAOYSA-N 1 1 436.531 4.285 10 0 IIAEMO CC(=O)Nc1ccc(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)s1 ZINC000012099130 519716328 /nfs/dbraw/zinc/71/63/28/519716328.db2.gz LSANGIBOEWPMHC-SFHVURJKSA-N 1 1 445.658 4.064 10 0 IIAEMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297753 523776216 /nfs/dbraw/zinc/77/62/16/523776216.db2.gz CCCPIOWGNUDMOS-GOSISDBHSA-N 1 1 435.499 4.436 10 0 IIAEMO COc1cccc2ccc(C[N@H+]3CCC[C@H](N4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999371 524262885 /nfs/dbraw/zinc/26/28/85/524262885.db2.gz CRMCJVAOZXVJKN-DEOSSOPVSA-N 1 1 430.596 4.338 10 0 IIAEMO COc1cccc2ccc(CN3CCC[C@H]([NH+]4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999371 524262889 /nfs/dbraw/zinc/26/28/89/524262889.db2.gz CRMCJVAOZXVJKN-DEOSSOPVSA-N 1 1 430.596 4.338 10 0 IIAEMO Nc1cc(NC(=O)C2CCN(c3[nH+]cnc4[nH]ccc43)CC2)cc(Oc2ccc(F)cc2)c1 ZINC000035971467 527457985 /nfs/dbraw/zinc/45/79/85/527457985.db2.gz MHGYHHWYYPQSNU-UHFFFAOYSA-N 1 1 446.486 4.327 10 0 IIAEMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449357 523775563 /nfs/dbraw/zinc/77/55/63/523775563.db2.gz OHKSSOPUDVGOQQ-LJQANCHMSA-N 1 1 435.499 4.436 10 0 IIAEMO COc1cccc2ccc(C[N@H+]3CCC[C@@H](N4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999370 524261273 /nfs/dbraw/zinc/26/12/73/524261273.db2.gz CRMCJVAOZXVJKN-XMMPIXPASA-N 1 1 430.596 4.338 10 0 IIAEMO COc1cccc2ccc(CN3CCC[C@@H]([NH+]4CCN(c5ccccc5C)CC4)C3)nc21 ZINC000020999370 524261280 /nfs/dbraw/zinc/26/12/80/524261280.db2.gz CRMCJVAOZXVJKN-XMMPIXPASA-N 1 1 430.596 4.338 10 0 IIAEMO O=C(c1cnc(CN2CCCC2)s1)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(F)cc1)C2 ZINC000012718808 526872573 /nfs/dbraw/zinc/87/25/73/526872573.db2.gz ALHXZTABANCAKK-XMMPIXPASA-N 1 1 442.604 4.006 10 0 IIAEMO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(C)c1 ZINC000034855516 555923983 /nfs/dbraw/zinc/92/39/83/555923983.db2.gz DTQXIPPJHYPPOD-HOYKHHGWSA-N 1 1 425.573 4.209 10 0 IIAEMO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(C)c1 ZINC000034855516 555923985 /nfs/dbraw/zinc/92/39/85/555923985.db2.gz DTQXIPPJHYPPOD-HOYKHHGWSA-N 1 1 425.573 4.209 10 0 IIAEMO CC[N@@H+]1CCC[C@H]1CNCc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740369 556300567 /nfs/dbraw/zinc/30/05/67/556300567.db2.gz HDFVLFGEKXGDMR-QFIPXVFZSA-N 1 1 428.536 4.220 10 0 IIAEMO CC[N@H+]1CCC[C@H]1CNCc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O ZINC000032740369 556300571 /nfs/dbraw/zinc/30/05/71/556300571.db2.gz HDFVLFGEKXGDMR-QFIPXVFZSA-N 1 1 428.536 4.220 10 0 IIAEMO O=C1CC[N@H+](Cc2cccc(C(F)(F)F)c2)CCN1Cc1cc2c(cc1Cl)OCO2 ZINC000014880177 556453194 /nfs/dbraw/zinc/45/31/94/556453194.db2.gz XCAMXILODKHZDC-UHFFFAOYSA-N 1 1 440.849 4.322 10 0 IIAEMO O=C1CC[N@@H+](Cc2cccc(C(F)(F)F)c2)CCN1Cc1cc2c(cc1Cl)OCO2 ZINC000014880177 556453198 /nfs/dbraw/zinc/45/31/98/556453198.db2.gz XCAMXILODKHZDC-UHFFFAOYSA-N 1 1 440.849 4.322 10 0 IIAEMO O[C@@H](c1ccc(F)cc1)C1CC[NH+](Cc2cccc(I)c2)CC1 ZINC000013473849 562988490 /nfs/dbraw/zinc/98/84/90/562988490.db2.gz YVZFDJUHGYARBA-IBGZPJMESA-N 1 1 425.285 4.376 10 0 IIAEMO CC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)c1ccco1 ZINC000036312139 568997496 /nfs/dbraw/zinc/99/74/96/568997496.db2.gz ZVSHRQFRWDSWCG-KRWDZBQOSA-N 1 1 440.519 4.266 10 0 IIAEMO COc1ccc([C@H]2CC(c3cccc(F)c3)=NN2C(=O)C[NH+]2CCCCC2)c(OC)c1 ZINC000036344491 569080225 /nfs/dbraw/zinc/08/02/25/569080225.db2.gz BGFSDSCSTKAFAI-JOCHJYFZSA-N 1 1 425.504 4.007 10 0 IIAEMO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(C)c1 ZINC000034855518 555924008 /nfs/dbraw/zinc/92/40/08/555924008.db2.gz DTQXIPPJHYPPOD-KOSHJBKYSA-N 1 1 425.573 4.209 10 0 IIAEMO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(C)c1 ZINC000034855518 555924009 /nfs/dbraw/zinc/92/40/09/555924009.db2.gz DTQXIPPJHYPPOD-KOSHJBKYSA-N 1 1 425.573 4.209 10 0 IIAEMO CC[N@@H+](Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2 ZINC000014880659 557522032 /nfs/dbraw/zinc/52/20/32/557522032.db2.gz LLAUJPZGJKRWLZ-UHFFFAOYSA-N 1 1 429.564 4.458 10 0 IIAEMO COc1cc(-c2nc(C)cnc2C)cc2c1OCC[N@H+](Cc1ccc3nccnc3c1)C2 ZINC000064058456 568885316 /nfs/dbraw/zinc/88/53/16/568885316.db2.gz RTEQCFGYUGGVKT-UHFFFAOYSA-N 1 1 427.508 4.107 10 0 IIAEMO COc1cc(-c2nc(C)cnc2C)cc2c1OCC[N@@H+](Cc1ccc3nccnc3c1)C2 ZINC000064058456 568885319 /nfs/dbraw/zinc/88/53/19/568885319.db2.gz RTEQCFGYUGGVKT-UHFFFAOYSA-N 1 1 427.508 4.107 10 0 IIAEMO COc1cccc(N(C2CC[NH+](Cc3ccco3)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000034683867 569586753 /nfs/dbraw/zinc/58/67/53/569586753.db2.gz FGKOUAQDQSWTDG-UHFFFAOYSA-N 1 1 426.538 4.148 10 0 IIAEMO CCOC(=O)Cc1ccc(NC(=O)N2CCC[C@@H](C[N@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020532110 520903869 /nfs/dbraw/zinc/90/38/69/520903869.db2.gz PAHQBBVJEIAGTR-NRFANRHFSA-N 1 1 435.568 4.094 10 0 IIAEMO C[N@H+](Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn21)C(C1CC1)C1CC1 ZINC000012301408 523151948 /nfs/dbraw/zinc/15/19/48/523151948.db2.gz FBXUFWRQXSCTOZ-UHFFFAOYSA-N 1 1 449.643 4.045 10 0 IIAEMO C[N@@H+](Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn21)C(C1CC1)C1CC1 ZINC000012301408 523151957 /nfs/dbraw/zinc/15/19/57/523151957.db2.gz FBXUFWRQXSCTOZ-UHFFFAOYSA-N 1 1 449.643 4.045 10 0 IIAEMO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@H+](Cc2ccc3cc(NC(C)=O)ccc3n2)C1 ZINC000012304127 524303585 /nfs/dbraw/zinc/30/35/85/524303585.db2.gz BRHVZLYAXRMJCJ-GOSISDBHSA-N 1 1 435.499 4.436 10 0 IIAEMO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3cc(NC(C)=O)ccc3n2)C1 ZINC000012304127 524303592 /nfs/dbraw/zinc/30/35/92/524303592.db2.gz BRHVZLYAXRMJCJ-GOSISDBHSA-N 1 1 435.499 4.436 10 0 IIAEMO O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869948 526778744 /nfs/dbraw/zinc/77/87/44/526778744.db2.gz FETGPEOJDGKBCJ-UPVQGACJSA-N 1 1 435.955 4.113 10 0 IIAEMO O=C1CC[C@@H]2C[N@@H+](Cc3ccccc3C(F)(F)F)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000012217423 526993299 /nfs/dbraw/zinc/99/32/99/526993299.db2.gz UAGHXQFNNQVCHA-QUCCMNQESA-N 1 1 446.469 4.447 10 0 IIAEMO CC(C)COC(=O)c1ccc([C@@H](O)C[N@@H+](C)Cc2ccccc2)cc1C(=O)OCC(C)C ZINC000232320467 557836923 /nfs/dbraw/zinc/83/69/23/557836923.db2.gz PHRGMHLHUQYTSC-DEOSSOPVSA-N 1 1 441.568 4.478 10 0 IIAEMO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+]1CCC[C@H]1CC(N)=O ZINC000034799981 563087156 /nfs/dbraw/zinc/08/71/56/563087156.db2.gz CFQAZHZKWMMXOV-AWEZNQCLSA-N 1 1 443.910 4.014 10 0 IIAEMO CCOC(=O)Cc1ccc(NC(=O)N2CCC[C@H](C[N@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020532111 520905394 /nfs/dbraw/zinc/90/53/94/520905394.db2.gz PAHQBBVJEIAGTR-OAQYLSRUSA-N 1 1 435.568 4.094 10 0 IIAEMO CCC[N@H+](CC1CC1)Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1ccc(OC)cc1 ZINC000012552938 521625656 /nfs/dbraw/zinc/62/56/56/521625656.db2.gz OJTYPHCXVJUJGG-UHFFFAOYSA-N 1 1 449.580 4.257 10 0 IIAEMO CCC[N@@H+](CC1CC1)Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1ccc(OC)cc1 ZINC000012552938 521625661 /nfs/dbraw/zinc/62/56/61/521625661.db2.gz OJTYPHCXVJUJGG-UHFFFAOYSA-N 1 1 449.580 4.257 10 0 IIAEMO CC[N@H+]1CCc2c(CNC(=O)Nc3ccsc3C(=O)OC)c(-n3cccc3)sc2C1 ZINC000020860258 521723620 /nfs/dbraw/zinc/72/36/20/521723620.db2.gz CZOGFSFZJFFAAU-UHFFFAOYSA-N 1 1 444.582 4.087 10 0 IIAEMO COc1cccc(C[N@@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1OC ZINC000014991894 556475610 /nfs/dbraw/zinc/47/56/10/556475610.db2.gz USYHXJHOEICYLR-UXHICEINSA-N 1 1 432.561 4.103 10 0 IIAEMO COc1cccc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c1OC ZINC000014991894 556475612 /nfs/dbraw/zinc/47/56/12/556475612.db2.gz USYHXJHOEICYLR-UXHICEINSA-N 1 1 432.561 4.103 10 0 IIAEMO