smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1C[N@@H+](C[C@@H](O)COCc1ccccc1Cl)C1CCCCC1 ZINC000006082943 557016319 /nfs/dbraw/zinc/01/63/19/557016319.db2.gz BXSMBQCDJIYWMS-OAQYLSRUSA-N 0 3 403.950 4.758 50 10 HJCAHN [O-]c1ccccc1C[N@H+](C[C@@H](O)COCc1ccccc1Cl)C1CCCCC1 ZINC000006082943 557016321 /nfs/dbraw/zinc/01/63/21/557016321.db2.gz BXSMBQCDJIYWMS-OAQYLSRUSA-N 0 3 403.950 4.758 50 10 HJCAHN CCOc1cccc(CN2CCC[C@@H](C(=O)c3cc(Cl)ccc3OC)C2)c1O ZINC000011933943 558298368 /nfs/dbraw/zinc/29/83/68/558298368.db2.gz GAFKQFLCDDGVJP-OAHLLOKOSA-N 0 3 403.906 4.548 50 10 HJCAHN CC1CCN(c2cc(NCCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000006738037 132314313 /nfs/dbraw/zinc/31/43/13/132314313.db2.gz CYNHZDFLWHWSSS-UHFFFAOYSA-N 0 3 418.541 4.639 50 10 HJCAHN CN(C)CCCNc1cc(NCc2ccco2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322474 568598723 /nfs/dbraw/zinc/59/87/23/568598723.db2.gz WWVDPOHZQPMVPV-UHFFFAOYSA-N 0 3 416.481 4.608 50 10 HJCAHN CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)N3CCCCC3)ccc21 ZINC000009137781 536397677 /nfs/dbraw/zinc/39/76/77/536397677.db2.gz SHOWQSRDMDAMQY-HSZRJFAPSA-N 0 3 411.977 4.679 50 10 HJCAHN CCCC(=O)N(c1ccc(C)c(F)c1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682737 557384600 /nfs/dbraw/zinc/38/46/00/557384600.db2.gz DSKUSAIVRRTREV-UHFFFAOYSA-N 0 3 411.565 4.998 50 10 HJCAHN CN1CCCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCCC3)ccc21 ZINC000013008209 569406752 /nfs/dbraw/zinc/40/67/52/569406752.db2.gz MXNSDSSOVBONFJ-XTOQWRRBSA-N 0 3 421.629 4.539 50 10 HJCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1[O-] ZINC000042986330 521336509 /nfs/dbraw/zinc/33/65/09/521336509.db2.gz WINVFDPJCYHEFQ-OAHLLOKOSA-N 0 3 413.468 4.839 50 10 HJCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1[O-] ZINC000042986330 521336514 /nfs/dbraw/zinc/33/65/14/521336514.db2.gz WINVFDPJCYHEFQ-OAHLLOKOSA-N 0 3 413.468 4.839 50 10 HJCAHN CN1CCc2cc([C@@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCCCC3)ccc21 ZINC000013007696 569406631 /nfs/dbraw/zinc/40/66/31/569406631.db2.gz WVFFBVUHNSZYBT-XTOQWRRBSA-N 0 3 421.629 4.539 50 10 HJCAHN CN1CCc2cc([C@@H](CNC(=O)c3cc(Cl)ccc3Cl)N3CCCC3)ccc21 ZINC000008963299 571190424 /nfs/dbraw/zinc/19/04/24/571190424.db2.gz KYZYTZXEHOHWKA-OAQYLSRUSA-N 0 3 418.368 4.553 50 10 HJCAHN CCOc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1CO ZINC000011879028 558293660 /nfs/dbraw/zinc/29/36/60/558293660.db2.gz OLPZTKJBNJIRSC-JOCHJYFZSA-N 0 3 423.532 4.706 50 10 HJCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCC1)cc3N1CCCCC1 ZINC000006737848 132314071 /nfs/dbraw/zinc/31/40/71/132314071.db2.gz MMSYVEFXRAMWBA-UHFFFAOYSA-N 0 3 416.525 4.537 50 10 HJCAHN O=C1CCCN1Cc1ccc(C[NH2+][C@@H](CCc2ccccc2)c2ccccc2[O-])cc1 ZINC000097164431 558998447 /nfs/dbraw/zinc/99/84/47/558998447.db2.gz LKOYXTHEUNQLEQ-VWLOTQADSA-N 0 3 414.549 4.978 50 10 HJCAHN CCOc1cccc([C@H]2CC(c3ccccc3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298343 569219192 /nfs/dbraw/zinc/21/91/92/569219192.db2.gz MLKSBBFTUVYMFN-JOCHJYFZSA-N 0 3 407.558 4.515 50 10 biogenic HJCAHN CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000012441743 558412297 /nfs/dbraw/zinc/41/22/97/558412297.db2.gz QIDDODPADGSMNP-UHFFFAOYSA-N 0 3 421.459 4.799 50 10 HJCAHN CN(C)CCNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114824 558876671 /nfs/dbraw/zinc/87/66/71/558876671.db2.gz YKAVGIZXIKHEHV-UHFFFAOYSA-N 0 3 419.544 4.844 50 10 HJCAHN O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CC[NH+](Cc1ccccc1[O-])CC2 ZINC000014881322 558676109 /nfs/dbraw/zinc/67/61/09/558676109.db2.gz AEHRPOXNAUASAB-QHCPKHFHSA-N 0 3 418.581 4.623 50 10 HJCAHN CCOc1ccc(CN[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1CO ZINC000014960766 558683842 /nfs/dbraw/zinc/68/38/42/558683842.db2.gz MIBUXPIGTOMPCZ-QHCPKHFHSA-N 0 3 405.542 4.547 50 10 HJCAHN O=C1C[C@@H](NCCc2ccccc2F)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712853 559259450 /nfs/dbraw/zinc/25/94/50/559259450.db2.gz UWQKTQPNNGCQKX-MWHYSOGASA-N 0 3 416.456 4.705 50 10 HJCAHN CCCCc1cc(=O)oc2c1ccc([O-])c2C[N@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730717 569051622 /nfs/dbraw/zinc/05/16/22/569051622.db2.gz UETDCFQGTNLMSA-SIKLNZKXSA-N 0 3 412.574 4.538 50 10 biogenic HJCAHN CCCCc1cc(=O)oc2c1ccc([O-])c2C[N@@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730717 569051623 /nfs/dbraw/zinc/05/16/23/569051623.db2.gz UETDCFQGTNLMSA-SIKLNZKXSA-N 0 3 412.574 4.538 50 10 biogenic HJCAHN CCCCc1cc(=O)oc2c1ccc([O-])c2CN(C)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524730717 569051624 /nfs/dbraw/zinc/05/16/24/569051624.db2.gz UETDCFQGTNLMSA-SIKLNZKXSA-N 0 3 412.574 4.538 50 10 biogenic HJCAHN CCCCc1cc(=O)oc2c1ccc([O-])c2CN(C)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524730717 569051625 /nfs/dbraw/zinc/05/16/25/569051625.db2.gz UETDCFQGTNLMSA-SIKLNZKXSA-N 0 3 412.574 4.538 50 10 biogenic HJCAHN C=CCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000013800124 569361579 /nfs/dbraw/zinc/36/15/79/569361579.db2.gz LDHOBSYIOMEWGH-PIYXRGFCSA-N 0 3 407.602 4.784 50 10 HJCAHN CCOc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cc1CO ZINC000011879029 558293731 /nfs/dbraw/zinc/29/37/31/558293731.db2.gz OLPZTKJBNJIRSC-QFIPXVFZSA-N 0 3 423.532 4.706 50 10 HJCAHN CCOCc1cc(CN[C@@H]2CCCc3c2cnn3-c2ccccc2F)ccc1OC ZINC000012197031 558350048 /nfs/dbraw/zinc/35/00/48/558350048.db2.gz PGVNNQBJPXXTLY-OAQYLSRUSA-N 0 3 409.505 4.724 50 10 HJCAHN C[C@H](c1ccccc1)N(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccccc1O ZINC000095410939 568606736 /nfs/dbraw/zinc/60/67/36/568606736.db2.gz NDINBQQBQWOCIT-QGZVFWFLSA-N 0 3 419.912 4.817 50 10 HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298048 569219296 /nfs/dbraw/zinc/21/92/96/569219296.db2.gz LUGXQWOGKRQNDT-JOCHJYFZSA-N 0 3 411.977 4.998 50 10 biogenic HJCAHN CN1CCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCCCC3)ccc21 ZINC000013007699 569406629 /nfs/dbraw/zinc/40/66/29/569406629.db2.gz WVFFBVUHNSZYBT-KSUQMOORSA-N 0 3 421.629 4.539 50 10 HJCAHN CCN(CCOC(C)=O)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071767098 558910698 /nfs/dbraw/zinc/91/06/98/558910698.db2.gz ISJKZHTYUPOZRU-UHFFFAOYSA-N 0 3 413.905 4.722 50 10 HJCAHN CCc1ccc(N(C(=O)C(C)C)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683071 557385873 /nfs/dbraw/zinc/38/58/73/557385873.db2.gz FKJZEXLTWKPMKY-UHFFFAOYSA-N 0 3 407.602 4.969 50 10 HJCAHN Oc1ccccc1[C@H]1CC(c2ccccc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000080324983 568601500 /nfs/dbraw/zinc/60/15/00/568601500.db2.gz IWKRSAZVEIOCSU-RUZDIDTESA-N 0 3 411.549 4.908 50 10 HJCAHN CC[N@H+](Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000004703476 557584304 /nfs/dbraw/zinc/58/43/04/557584304.db2.gz HSRJUIYSYAXNIE-UHFFFAOYSA-N 0 3 403.364 4.641 50 10 HJCAHN CC[N@@H+](Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000004703476 557584306 /nfs/dbraw/zinc/58/43/06/557584306.db2.gz HSRJUIYSYAXNIE-UHFFFAOYSA-N 0 3 403.364 4.641 50 10 HJCAHN Oc1ccc(Br)cc1CN1CCN(Cc2cccc3ccccc32)CC1 ZINC000019792297 558282994 /nfs/dbraw/zinc/28/29/94/558282994.db2.gz NVQVFTGUTIPQLR-UHFFFAOYSA-N 0 3 411.343 4.626 50 10 HJCAHN CCOc1cccc(C[NH2+]CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)c1[O-] ZINC000019848724 558295112 /nfs/dbraw/zinc/29/51/12/558295112.db2.gz WFCHEVYYVMSHAF-UHFFFAOYSA-N 0 3 408.420 4.812 50 10 HJCAHN COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3c([O-])ccc4ccccc43)C2)c(OC)c1 ZINC000012072374 558317757 /nfs/dbraw/zinc/31/77/57/558317757.db2.gz DHUQVYCEJLWCIF-GOSISDBHSA-N 0 3 405.494 4.658 50 10 HJCAHN COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3c([O-])ccc4ccccc43)C2)c(OC)c1 ZINC000012072374 558317759 /nfs/dbraw/zinc/31/77/59/558317759.db2.gz DHUQVYCEJLWCIF-GOSISDBHSA-N 0 3 405.494 4.658 50 10 HJCAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1OC ZINC000003405934 568897137 /nfs/dbraw/zinc/89/71/37/568897137.db2.gz FNYWYXXHXCTCHN-UHFFFAOYSA-N 0 3 416.315 4.957 50 10 HJCAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1OC ZINC000003405934 568897139 /nfs/dbraw/zinc/89/71/39/568897139.db2.gz FNYWYXXHXCTCHN-UHFFFAOYSA-N 0 3 416.315 4.957 50 10 HJCAHN CCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000065297901 569219098 /nfs/dbraw/zinc/21/90/98/569219098.db2.gz QRCFJSJMKMPVNY-HSZRJFAPSA-N 0 3 407.558 4.515 50 10 biogenic HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298047 569219300 /nfs/dbraw/zinc/21/93/00/569219300.db2.gz LUGXQWOGKRQNDT-QFIPXVFZSA-N 0 3 411.977 4.998 50 10 biogenic HJCAHN CCOC(=O)[C@H]1CCCN(Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C1 ZINC000023280744 558547629 /nfs/dbraw/zinc/54/76/29/558547629.db2.gz VDLIAGAZJQQHCH-KRWDZBQOSA-N 0 3 408.464 4.888 50 10 HJCAHN CN1CCCc2cc([C@H](CNC(=O)C34CC5CC(CC(C5)C3)C4)N3CCCC3)ccc21 ZINC000013008212 569406891 /nfs/dbraw/zinc/40/68/91/569406891.db2.gz MXNSDSSOVBONFJ-KSUQMOORSA-N 0 3 421.629 4.539 50 10 HJCAHN COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683228 557386183 /nfs/dbraw/zinc/38/61/83/557386183.db2.gz MNAHFNUBUPTUGL-UHFFFAOYSA-N 0 3 416.521 4.712 50 10 HJCAHN Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccccc1F ZINC000025464972 558641982 /nfs/dbraw/zinc/64/19/82/558641982.db2.gz FMVLYSRFAMWOAV-UHFFFAOYSA-N 0 3 405.517 4.628 50 10 HJCAHN CN(C)c1ccc(/C=C/CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1 ZINC000023281781 558781907 /nfs/dbraw/zinc/78/19/07/558781907.db2.gz XSQQMGSQMVQGIX-ONEGZZNKSA-N 0 3 415.375 4.512 50 10 HJCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016875789 558808739 /nfs/dbraw/zinc/80/87/39/558808739.db2.gz OTLQYCBEBRKDBC-UHFFFAOYSA-N 0 3 401.432 4.672 50 10 HJCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000016875789 558808740 /nfs/dbraw/zinc/80/87/40/558808740.db2.gz OTLQYCBEBRKDBC-UHFFFAOYSA-N 0 3 401.432 4.672 50 10 HJCAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000009137356 536397263 /nfs/dbraw/zinc/39/72/63/536397263.db2.gz LBDVCLPLWWOOHR-QHCPKHFHSA-N 0 3 411.977 4.679 50 10 HJCAHN CCOCc1cc(CN[C@H]2CCCc3c2cnn3-c2ccccc2F)ccc1OC ZINC000012197037 558350071 /nfs/dbraw/zinc/35/00/71/558350071.db2.gz PGVNNQBJPXXTLY-NRFANRHFSA-N 0 3 409.505 4.724 50 10 HJCAHN O=C(CCC1CC[NH+](Cc2ccccc2[O-])CC1)NCc1cccc(C(F)(F)F)c1 ZINC000012313806 558377239 /nfs/dbraw/zinc/37/72/39/558377239.db2.gz WCWQMHMUHIXFCH-UHFFFAOYSA-N 0 3 420.475 4.720 50 10 HJCAHN O=C1C[C@H](NCCc2ccccc2F)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712850 559259422 /nfs/dbraw/zinc/25/94/22/559259422.db2.gz UWQKTQPNNGCQKX-HEIIZWRGSA-N 0 3 416.456 4.705 50 10 HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297987 569219287 /nfs/dbraw/zinc/21/92/87/569219287.db2.gz YJAPQRWKRBAUDS-HXUWFJFHSA-N 0 3 401.913 4.520 50 10 biogenic HJCAHN Cc1c([O-])c(C[N@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c3ccccc3c(=O)oc12 ZINC000524730425 569393747 /nfs/dbraw/zinc/39/37/47/569393747.db2.gz IUHFXUKQOWDGLR-FDDCHVKYSA-N 0 3 420.553 4.657 50 10 biogenic HJCAHN Cc1c([O-])c(C[N@@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c3ccccc3c(=O)oc12 ZINC000524730425 569393749 /nfs/dbraw/zinc/39/37/49/569393749.db2.gz IUHFXUKQOWDGLR-FDDCHVKYSA-N 0 3 420.553 4.657 50 10 biogenic HJCAHN Cc1ccc(C)n1-c1ccsc1-c1cc2[nH]c(CN3CCCCC3)cc(=O)n2n1 ZINC000012955293 569405217 /nfs/dbraw/zinc/40/52/17/569405217.db2.gz QEFVWNCOOVAQBC-UHFFFAOYSA-N 0 3 407.543 4.557 50 10 HJCAHN Cc1cc(CN[C@@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008720011 571106734 /nfs/dbraw/zinc/10/67/34/571106734.db2.gz FWHNWKCHDNILSU-SFHVURJKSA-N 0 3 414.509 4.859 50 10 HJCAHN COc1cccc(CN2CCC(N(C(=O)CC(C)C)c3ccc(C)cc3)CC2)c1O ZINC000034683306 557386163 /nfs/dbraw/zinc/38/61/63/557386163.db2.gz BCRSQLOEDHGIQY-UHFFFAOYSA-N 0 3 410.558 4.753 50 10 HJCAHN COc1ccc(CN(Cc2cccnc2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c([O-])c1 ZINC000055211942 558876302 /nfs/dbraw/zinc/87/63/02/558876302.db2.gz RHYDFXQAFGOKRW-JOCHJYFZSA-N 0 3 423.601 4.843 50 10 HJCAHN COc1ccc(CN(Cc2cccnc2)C[C@H]2CCC[N@H+](C3CCCCC3)C2)c([O-])c1 ZINC000055211942 558876305 /nfs/dbraw/zinc/87/63/05/558876305.db2.gz RHYDFXQAFGOKRW-JOCHJYFZSA-N 0 3 423.601 4.843 50 10 HJCAHN O=C1CCCN1Cc1ccc(C[NH2+][C@H](CCc2ccccc2)c2ccccc2[O-])cc1 ZINC000097164432 558998428 /nfs/dbraw/zinc/99/84/28/558998428.db2.gz LKOYXTHEUNQLEQ-RUZDIDTESA-N 0 3 414.549 4.978 50 10 HJCAHN O=C1C[C@@H](NCCc2cccc(F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712883 559259442 /nfs/dbraw/zinc/25/94/42/559259442.db2.gz FGBFDENOBACPAM-MWHYSOGASA-N 0 3 416.456 4.705 50 10 HJCAHN CN1CCc2cc([C@H](CNC(=O)c3cc(Cl)ccc3Cl)N3CCCC3)ccc21 ZINC000008963300 571190385 /nfs/dbraw/zinc/19/03/85/571190385.db2.gz KYZYTZXEHOHWKA-NRFANRHFSA-N 0 3 418.368 4.553 50 10 HJCAHN O=C(c1cccs1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683529 557386508 /nfs/dbraw/zinc/38/65/08/557386508.db2.gz BXSYBYMLICDQPE-UHFFFAOYSA-N 0 3 410.514 4.904 50 10 HJCAHN CCNc1cc(NCCNCc2ccccc2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322362 568598915 /nfs/dbraw/zinc/59/89/15/568598915.db2.gz AKJHCFMMMTULAK-UHFFFAOYSA-N 0 3 412.493 4.673 50 10 HJCAHN C[C@@H](c1ccccc1)N(Cc1cc(=O)n2cc(Cl)ccc2n1)Cc1ccccc1O ZINC000095410938 568606748 /nfs/dbraw/zinc/60/67/48/568606748.db2.gz NDINBQQBQWOCIT-KRWDZBQOSA-N 0 3 419.912 4.817 50 10 HJCAHN Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2 ZINC000000978648 569025343 /nfs/dbraw/zinc/02/53/43/569025343.db2.gz DGDOAYXAWGZZMH-UHFFFAOYSA-N 0 3 409.327 4.880 50 10 HJCAHN CN(C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000006782116 569120506 /nfs/dbraw/zinc/12/05/06/569120506.db2.gz WXRXGLALWSAWSR-UHFFFAOYSA-N 0 3 401.554 4.705 50 10 aggregator HJCAHN COCc1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)ccc1OC ZINC000011879396 558293898 /nfs/dbraw/zinc/29/38/98/558293898.db2.gz BWPSYYGZBOKNGL-QFIPXVFZSA-N 0 3 423.532 4.970 50 10 HJCAHN O=C1C[C@H](NCCc2ccc(F)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712968 559259433 /nfs/dbraw/zinc/25/94/33/559259433.db2.gz KRPHFEWQRAYFDB-HEIIZWRGSA-N 0 3 416.456 4.705 50 10 HJCAHN CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1c([O-])ccc2ccccc21 ZINC000006430195 569048793 /nfs/dbraw/zinc/04/87/93/569048793.db2.gz LFIUBUYJHDWZQW-UHFFFAOYSA-N 0 3 402.416 4.813 50 10 HJCAHN CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1c([O-])ccc2ccccc21 ZINC000006430195 569048794 /nfs/dbraw/zinc/04/87/94/569048794.db2.gz LFIUBUYJHDWZQW-UHFFFAOYSA-N 0 3 402.416 4.813 50 10 HJCAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1C ZINC000009137799 132336396 /nfs/dbraw/zinc/33/63/96/132336396.db2.gz NFQNDSXMCFHBDQ-RUZDIDTESA-N 0 3 405.586 4.643 50 10 HJCAHN COc1ccc(OC)c(-c2ccc([O-])c(CN3CC[NH+](C4CCCCC4)CC3)c2)c1 ZINC000019866045 558298851 /nfs/dbraw/zinc/29/88/51/558298851.db2.gz LMSUYSJBVPQSIH-UHFFFAOYSA-N 0 3 410.558 4.527 50 10 HJCAHN COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3c([O-])ccc4ccccc43)C2)c(OC)c1 ZINC000012072375 558317826 /nfs/dbraw/zinc/31/78/26/558317826.db2.gz DHUQVYCEJLWCIF-SFHVURJKSA-N 0 3 405.494 4.658 50 10 HJCAHN COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3c([O-])ccc4ccccc43)C2)c(OC)c1 ZINC000012072375 558317827 /nfs/dbraw/zinc/31/78/27/558317827.db2.gz DHUQVYCEJLWCIF-SFHVURJKSA-N 0 3 405.494 4.658 50 10 HJCAHN CCOC(=O)C1(CCCc2ccccc2)CC[NH+](Cc2ccc(OC)cc2[O-])CC1 ZINC000012454883 558416834 /nfs/dbraw/zinc/41/68/34/558416834.db2.gz QSZVXSINBHOBET-UHFFFAOYSA-N 0 3 411.542 4.569 50 10 HJCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1C ZINC000009137794 132336340 /nfs/dbraw/zinc/33/63/40/132336340.db2.gz NFQNDSXMCFHBDQ-VWLOTQADSA-N 0 3 405.586 4.643 50 10 HJCAHN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000015077103 558716899 /nfs/dbraw/zinc/71/68/99/558716899.db2.gz GQMLNSNLKGFYPK-UHFFFAOYSA-N 0 3 421.459 4.799 50 10 HJCAHN COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCC[N@@H+](C3CCCCC3)C2)c([O-])c1 ZINC000055211941 558876181 /nfs/dbraw/zinc/87/61/81/558876181.db2.gz RHYDFXQAFGOKRW-QFIPXVFZSA-N 0 3 423.601 4.843 50 10 HJCAHN COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCC[N@H+](C3CCCCC3)C2)c([O-])c1 ZINC000055211941 558876182 /nfs/dbraw/zinc/87/61/82/558876182.db2.gz RHYDFXQAFGOKRW-QFIPXVFZSA-N 0 3 423.601 4.843 50 10 HJCAHN [O-]c1ccccc1[C@H](CCc1ccccc1)[NH2+]Cc1cccc(CN2CCOCC2)c1 ZINC000097101308 558994143 /nfs/dbraw/zinc/99/41/43/558994143.db2.gz IFLVBXMFTAGEEU-SANMLTNESA-N 0 3 416.565 4.688 50 10 HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298067 569219306 /nfs/dbraw/zinc/21/93/06/569219306.db2.gz FPFIRITYNQILFX-JOCHJYFZSA-N 0 3 411.977 4.998 50 10 biogenic HJCAHN COc1cccc(CN2CCC(N(C(=O)C(C)C)c3ccc(C)c(F)c3)CC2)c1O ZINC000034683631 557387006 /nfs/dbraw/zinc/38/70/06/557387006.db2.gz CDZOPFCJIDNWJD-UHFFFAOYSA-N 0 3 414.521 4.502 50 10 HJCAHN Cc1cc(CN[C@H](C)c2ccc(-n3ccnc3)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000008720012 571106718 /nfs/dbraw/zinc/10/67/18/571106718.db2.gz FWHNWKCHDNILSU-GOSISDBHSA-N 0 3 414.509 4.859 50 10 HJCAHN Cc1cccc(Nc2cc(N3CCNCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002303170 132251943 /nfs/dbraw/zinc/25/19/43/132251943.db2.gz ROJCFVCLTFAFMB-UHFFFAOYSA-N 0 3 410.477 4.501 50 10 HJCAHN [O-]c1ccccc1C[N@@H+](C[C@H](O)COCc1ccccc1Cl)C1CCCCC1 ZINC000006082940 568996502 /nfs/dbraw/zinc/99/65/02/568996502.db2.gz BXSMBQCDJIYWMS-NRFANRHFSA-N 0 3 403.950 4.758 50 10 HJCAHN [O-]c1ccccc1C[N@H+](C[C@H](O)COCc1ccccc1Cl)C1CCCCC1 ZINC000006082940 568996503 /nfs/dbraw/zinc/99/65/03/568996503.db2.gz BXSMBQCDJIYWMS-NRFANRHFSA-N 0 3 403.950 4.758 50 10 HJCAHN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137629 132336377 /nfs/dbraw/zinc/33/63/77/132336377.db2.gz PLEKNYDCRZHGIR-VWLOTQADSA-N 0 3 405.586 4.643 50 10 HJCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1[O-] ZINC000042986327 521342609 /nfs/dbraw/zinc/34/26/09/521342609.db2.gz WINVFDPJCYHEFQ-HNNXBMFYSA-N 0 3 413.468 4.839 50 10 HJCAHN CCOc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1[O-] ZINC000042986327 521342622 /nfs/dbraw/zinc/34/26/22/521342622.db2.gz WINVFDPJCYHEFQ-HNNXBMFYSA-N 0 3 413.468 4.839 50 10 HJCAHN CCc1ccc(N(C(=O)C(C)C)C2CCN(Cc3cccc(OC)c3O)CC2)cc1 ZINC000034683396 557386125 /nfs/dbraw/zinc/38/61/25/557386125.db2.gz IWZUNXALOUKVQF-UHFFFAOYSA-N 0 3 410.558 4.617 50 10 HJCAHN CC1(C)CC(NCc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC(C)(C)[NH2+]1 ZINC000009184048 557825482 /nfs/dbraw/zinc/82/54/82/557825482.db2.gz KFGUHQITACFVFM-UHFFFAOYSA-N 0 3 406.526 4.564 50 10 HJCAHN CC1(C)CC([NH2+]Cc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC(C)(C)N1 ZINC000009184048 557825484 /nfs/dbraw/zinc/82/54/84/557825484.db2.gz KFGUHQITACFVFM-UHFFFAOYSA-N 0 3 406.526 4.564 50 10 HJCAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1 ZINC000011878854 558293305 /nfs/dbraw/zinc/29/33/05/558293305.db2.gz QFWYOOAZRFCTQX-OAQYLSRUSA-N 0 3 416.521 4.919 50 10 HJCAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1 ZINC000011878854 558293309 /nfs/dbraw/zinc/29/33/09/558293309.db2.gz QFWYOOAZRFCTQX-OAQYLSRUSA-N 0 3 416.521 4.919 50 10 HJCAHN CCOc1cccc(CN2CCC[C@H](C(=O)c3cc(Cl)ccc3OC)C2)c1O ZINC000011933944 558298305 /nfs/dbraw/zinc/29/83/05/558298305.db2.gz GAFKQFLCDDGVJP-HNNXBMFYSA-N 0 3 403.906 4.548 50 10 HJCAHN CN(C)CCCNc1cc(N2CCCCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006738034 569106367 /nfs/dbraw/zinc/10/63/67/569106367.db2.gz DMKKUIZYTQCYNH-UHFFFAOYSA-N 0 3 418.541 4.783 50 10 HJCAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794015 569430037 /nfs/dbraw/zinc/43/00/37/569430037.db2.gz VUDMBYBVTRDPRT-UHFFFAOYSA-N 0 3 421.541 4.570 50 10 HJCAHN CCOc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1CO ZINC000014960762 558683806 /nfs/dbraw/zinc/68/38/06/558683806.db2.gz MIBUXPIGTOMPCZ-HSZRJFAPSA-N 0 3 405.542 4.547 50 10 HJCAHN O=C1C[C@H](NCCc2cccc(F)c2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712880 559259463 /nfs/dbraw/zinc/25/94/63/559259463.db2.gz FGBFDENOBACPAM-HEIIZWRGSA-N 0 3 416.456 4.705 50 10 HJCAHN CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1cc2c(cc1O)OCO2 ZINC000008196989 568982381 /nfs/dbraw/zinc/98/23/81/568982381.db2.gz FTIQESXSIGYRGE-UHFFFAOYSA-N 0 3 413.477 4.606 50 10 HJCAHN CCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3ccccc3O)C2)cc1 ZINC000065297900 569219100 /nfs/dbraw/zinc/21/91/00/569219100.db2.gz QRCFJSJMKMPVNY-QHCPKHFHSA-N 0 3 407.558 4.515 50 10 biogenic HJCAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000009137352 536397274 /nfs/dbraw/zinc/39/72/74/536397274.db2.gz LBDVCLPLWWOOHR-HSZRJFAPSA-N 0 3 411.977 4.679 50 10 HJCAHN CN1CCCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)N3CCCCC3)ccc21 ZINC000009137788 536397389 /nfs/dbraw/zinc/39/73/89/536397389.db2.gz SHOWQSRDMDAMQY-QHCPKHFHSA-N 0 3 411.977 4.679 50 10 HJCAHN CCOC(=O)[C@@H]1CCCN(Cc2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C1 ZINC000023280741 558547552 /nfs/dbraw/zinc/54/75/52/558547552.db2.gz VDLIAGAZJQQHCH-QGZVFWFLSA-N 0 3 408.464 4.888 50 10 HJCAHN O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683503 557386561 /nfs/dbraw/zinc/38/65/61/557386561.db2.gz BHDMTULDARBJHP-UHFFFAOYSA-N 0 3 422.475 4.982 50 10 HJCAHN COCc1cc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)ccc1OC ZINC000011879395 558293982 /nfs/dbraw/zinc/29/39/82/558293982.db2.gz BWPSYYGZBOKNGL-JOCHJYFZSA-N 0 3 423.532 4.970 50 10 HJCAHN [O-]c1ccccc1[C@@H](CCc1ccccc1)[NH2+]Cc1cccc(CN2CCOCC2)c1 ZINC000097101310 558994155 /nfs/dbraw/zinc/99/41/55/558994155.db2.gz IFLVBXMFTAGEEU-AREMUKBSSA-N 0 3 416.565 4.688 50 10 HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298064 569219290 /nfs/dbraw/zinc/21/92/90/569219290.db2.gz FPFIRITYNQILFX-QFIPXVFZSA-N 0 3 411.977 4.998 50 10 biogenic HJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297985 569219308 /nfs/dbraw/zinc/21/93/08/569219308.db2.gz YJAPQRWKRBAUDS-FQEVSTJZSA-N 0 3 401.913 4.520 50 10 biogenic HJCAHN O=C1C[C@@H](NCCc2ccc(F)cc2)C(=O)N1c1ccc(N=Nc2ccccc2)cc1 ZINC000100712971 559259446 /nfs/dbraw/zinc/25/94/46/559259446.db2.gz KRPHFEWQRAYFDB-MWHYSOGASA-N 0 3 416.456 4.705 50 10 HJCAHN CCOc1cccc([C@@H]2CC(c3ccccc3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298340 569219187 /nfs/dbraw/zinc/21/91/87/569219187.db2.gz MLKSBBFTUVYMFN-QFIPXVFZSA-N 0 3 407.558 4.515 50 10 biogenic HJCAHN FC(F)(F)C1CCN(c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)CC1 ZINC000263639952 571043609 /nfs/dbraw/zinc/04/36/09/571043609.db2.gz PPOYNPRWDCMTLD-UHFFFAOYSA-N 0 3 417.519 4.783 50 10 HJCAHN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137633 132336335 /nfs/dbraw/zinc/33/63/35/132336335.db2.gz PLEKNYDCRZHGIR-RUZDIDTESA-N 0 3 405.586 4.643 50 10 HJCAHN O=C(c1ccccc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683560 557386594 /nfs/dbraw/zinc/38/65/94/557386594.db2.gz NPHZQBLZEWKQDQ-UHFFFAOYSA-N 0 3 404.485 4.843 50 10 HJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1 ZINC000011878855 558293443 /nfs/dbraw/zinc/29/34/43/558293443.db2.gz QFWYOOAZRFCTQX-NRFANRHFSA-N 0 3 416.521 4.919 50 10 HJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1 ZINC000011878855 558293446 /nfs/dbraw/zinc/29/34/46/558293446.db2.gz QFWYOOAZRFCTQX-NRFANRHFSA-N 0 3 416.521 4.919 50 10 HJCAHN O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CC[NH+](Cc1ccccc1[O-])CC2 ZINC000014881321 558676199 /nfs/dbraw/zinc/67/61/99/558676199.db2.gz AEHRPOXNAUASAB-HSZRJFAPSA-N 0 3 418.581 4.623 50 10 HJCAHN Oc1ccccc1[C@@H]1CC(c2ccccc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000080324980 568601631 /nfs/dbraw/zinc/60/16/31/568601631.db2.gz IWKRSAZVEIOCSU-VWLOTQADSA-N 0 3 411.549 4.908 50 10 HJCAHN