smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H](CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000040640610 205066768 /nfs/dbraw/zinc/06/67/68/205066768.db2.gz HAWUWBPMTKIYMJ-GOSISDBHSA-N 0 1 395.894 3.521 1 0 GHAFMN O=C(c1c2cccnc2n(-c2ccccc2)c1Cc1ccccc1)N1CCNCC1 ZINC000072181161 205317427 /nfs/dbraw/zinc/31/74/27/205317427.db2.gz DAIXTEOAJVXVHZ-UHFFFAOYSA-N 0 1 396.494 3.662 1 0 GHAFMN Cc1nc(-c2nc(NC(=O)C(C)C)[nH]c2-c2ccc3nccnc3c2)ccc1F ZINC000040420717 205065984 /nfs/dbraw/zinc/06/59/84/205065984.db2.gz AKXGHZQCJYYVLK-UHFFFAOYSA-N 0 1 390.422 3.546 1 0 GHAFMN CS(=O)(=O)c1ccc(Nc2nc([C@H](N)c3ccccc3Cl)cs2)cc1 ZINC000061906102 205183613 /nfs/dbraw/zinc/18/36/13/205183613.db2.gz GWZRINFVSRSSOK-MRXNPFEDSA-N 0 1 393.921 3.992 3 0 GHAFMN CO[C@@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccco3)CC2)O1 ZINC000072142860 205308403 /nfs/dbraw/zinc/30/84/03/205308403.db2.gz ZTURMKJQUKHIJK-NRFANRHFSA-N 0 1 379.460 3.502 1 0 GHAFMN Cc1cc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O ZINC000027181338 581092242 /nfs/dbraw/zinc/09/22/42/581092242.db2.gz GKYBNMJPQSRWPC-UHFFFAOYSA-N 0 1 378.472 3.693 1 0 GHAFMN Nc1nc2c(c(-c3ccccc3)n1)C(=O)c1ccc(CNCc3ccccn3)cc1-2 ZINC000049113856 581093614 /nfs/dbraw/zinc/09/36/14/581093614.db2.gz RRFVLQBVGAHGSD-UHFFFAOYSA-N 0 1 393.450 3.622 1 0 GHAFMN O=C1NC[C@H](c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2 ZINC000038147598 205035325 /nfs/dbraw/zinc/03/53/25/205035325.db2.gz UQZKADKVZVDMTP-JOCHJYFZSA-N 0 1 390.527 3.688 1 0 GHAFMN COC(=O)c1ccc([C@H]2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(C)c1 ZINC000040406595 205064536 /nfs/dbraw/zinc/06/45/36/205064536.db2.gz BSHIXXSESCYHQK-MRXNPFEDSA-N 0 1 389.835 3.824 1 0 GHAFMN O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1 ZINC000043060216 205081505 /nfs/dbraw/zinc/08/15/05/205081505.db2.gz AZORJLGCYRQCSX-UHFFFAOYSA-N 0 1 375.822 3.856 1 0 GHAFMN O=C1OCC2=C1[C@H](c1cc(Br)cs1)c1cc3c(cc1N2)OCO3 ZINC000040859939 205074197 /nfs/dbraw/zinc/07/41/97/205074197.db2.gz WMAYIJUTPHXKKG-AWEZNQCLSA-N 0 1 392.230 3.608 1 0 GHAFMN COC(=O)c1cccc([C@@H]2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c1C ZINC000040893725 205074719 /nfs/dbraw/zinc/07/47/19/205074719.db2.gz JZVUOYSFDSGCRJ-INIZCTEOSA-N 0 1 389.835 3.824 1 0 GHAFMN O=C(c1ccccc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1 ZINC000064559721 222073700 /nfs/dbraw/zinc/07/37/00/222073700.db2.gz KQSBDHSJXORWPF-UHFFFAOYSA-N 0 1 384.907 3.847 1 0 GHAFMN COc1c(C)occ(-c2c([O-])cc3oc(-c4ccccc4)cc(=O)c3c2O)c1=O ZINC000095486323 291132408 /nfs/dbraw/zinc/13/24/08/291132408.db2.gz CHCLBDPODTUKLK-UHFFFAOYSA-N 0 1 392.363 3.808 1 0 biogenic,in-vitro GHAFMN COc1cc(OC)cc([C@@H]2C3=C(COC3=O)Nc3cc(OC)c(Cl)cc32)c1 ZINC000040899112 205074554 /nfs/dbraw/zinc/07/45/54/205074554.db2.gz FHTVUZGTEHQEAX-SFHVURJKSA-N 0 1 387.819 3.734 1 0 GHAFMN O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccccc1C(F)(F)F ZINC000053230462 205134536 /nfs/dbraw/zinc/13/45/36/205134536.db2.gz KQDVXMZLBUBUEI-UHFFFAOYSA-N 0 1 385.143 3.992 1 0 GHAFMN O=C(c1c2ccccc2n(-c2ccccn2)c1Oc1ccccc1)N1CCNCC1 ZINC000064527351 222072087 /nfs/dbraw/zinc/07/20/87/222072087.db2.gz HWIUUYROPRXNOV-UHFFFAOYSA-N 0 1 398.466 3.863 1 0 GHAFMN COc1ccc2c(c1)C(=O)C[C@H](CCN1CCN(c3ccccc3OC)CC1)C2 ZINC000028468848 204873947 /nfs/dbraw/zinc/87/39/47/204873947.db2.gz NKVRXTUFMMGFAA-GOSISDBHSA-N 0 1 394.515 3.661 1 0 GHAFMN CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cc(OC)ccc2[C@@H]1OC ZINC000049055754 205125591 /nfs/dbraw/zinc/12/55/91/205125591.db2.gz PUOMPJUNHZGYFF-FQEVSTJZSA-N 0 1 383.400 3.511 1 0 GHAFMN COc1cc2c(cc1OC)C(=O)C[C@H](NC(=O)C(F)(F)F)c1ccccc1-2 ZINC000084604970 205395363 /nfs/dbraw/zinc/39/53/63/205395363.db2.gz VARKBSSQYLZCJS-AWEZNQCLSA-N 0 1 379.334 3.677 1 0 GHAFMN O=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1 ZINC000064549403 222074258 /nfs/dbraw/zinc/07/42/58/222074258.db2.gz MYUNUPXWDYZLKP-UHFFFAOYSA-N 0 1 390.936 3.909 1 0 GHAFMN Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1 ZINC000003825231 204019520 /nfs/dbraw/zinc/01/95/20/204019520.db2.gz DDLMXDXJVCLTCF-QAPCUYQASA-N 0 1 375.875 3.854 1 0 GHAFMN COC(=O)c1ccc(C)c([C@H]2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c1 ZINC000040898804 205074091 /nfs/dbraw/zinc/07/40/91/205074091.db2.gz ZAOOCMXXGQFBQR-MRXNPFEDSA-N 0 1 389.835 3.824 1 0 GHAFMN CN1CC(=Cc2cccc(F)c2)C2=NC(=S)N[C@H](c3cccc(F)c3)C2C1 ZINC000071331612 222182469 /nfs/dbraw/zinc/18/24/69/222182469.db2.gz AIFMYGDACNSYFV-YCZZBHQNSA-N 0 1 383.467 3.767 1 0 GHAFMN O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2 ZINC000038147597 205036364 /nfs/dbraw/zinc/03/63/64/205036364.db2.gz UQZKADKVZVDMTP-QFIPXVFZSA-N 0 1 390.527 3.688 1 0 GHAFMN COc1ccc(CC(=O)Nc2ccsc2-c2nc(C(F)(F)F)n[nH]2)cc1 ZINC000064560815 222074105 /nfs/dbraw/zinc/07/41/05/222074105.db2.gz WKKHWEMTBODBGE-UHFFFAOYSA-N 0 1 382.367 3.742 1 0 GHAFMN O=C([O-])c1c[nH+]cn1Cc1cc(Br)ccc1OCc1ccccc1 ZINC000040567013 205066745 /nfs/dbraw/zinc/06/67/45/205066745.db2.gz JMZRTWKYYHKYBJ-UHFFFAOYSA-N 0 1 387.233 3.971 1 0 GHAFMN O[C@@H]1C[C@H](c2ccccc2)N(Cc2cccs2)C[C@H]1n1cc(C2CC2)nn1 ZINC000061923816 205184512 /nfs/dbraw/zinc/18/45/12/205184512.db2.gz CLGJCIAONGAXNU-NJDAHSKKSA-N 0 1 380.517 3.766 3 0 GHAFMN CCN1CCN(c2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc32)CC1 ZINC000004142721 204029487 /nfs/dbraw/zinc/02/94/87/204029487.db2.gz NICRJNKAIJDPQA-UHFFFAOYSA-N 0 1 396.441 3.907 3 0 GHAFMN C[C@@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CCN1C1Cc2ccccc2C1 ZINC000061905956 205182516 /nfs/dbraw/zinc/18/25/16/205182516.db2.gz UCJYGZPNIYKGHO-NRFANRHFSA-N 0 1 388.433 3.953 3 0 GHAFMN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000019770980 570218145 /nfs/dbraw/zinc/21/81/45/570218145.db2.gz BJWLIQNCLGRWFV-BIHRQFPBSA-N 0 1 388.596 3.643 1 0 GHAFMN CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2[C@@H]1OC ZINC000049071115 205125929 /nfs/dbraw/zinc/12/59/29/205125929.db2.gz TUFPQRMMEQVCBO-FQEVSTJZSA-N 0 1 383.400 3.511 1 0 GHAFMN CN1CC[C@@H](c2c(=O)cc(O)c3c(O)cc(-c4ccccc4Cl)oc2-3)C(=O)C1 ZINC000052956092 205134560 /nfs/dbraw/zinc/13/45/60/205134560.db2.gz KAKUQWQNTPPBAA-GFCCVEGCSA-N 0 1 399.830 3.513 1 0 GHAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)c3ccc(OC)cc3)n2)cc1 ZINC000061908868 205183941 /nfs/dbraw/zinc/18/39/41/205183941.db2.gz LTLUCCDUNFJLHP-KRWDZBQOSA-N 0 1 383.473 3.655 3 0 GHAFMN Cc1ccc(NS(=O)(=O)c2cc3c(cc2-c2ccco2)NC(=O)CO3)cc1C ZINC000064593833 205191494 /nfs/dbraw/zinc/19/14/94/205191494.db2.gz HARGREACLDYXMO-UHFFFAOYSA-N 0 1 398.440 3.695 1 0 GHAFMN COC(=O)c1ccc(C)c([C@@H]2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c1 ZINC000040898802 205074291 /nfs/dbraw/zinc/07/42/91/205074291.db2.gz ZAOOCMXXGQFBQR-INIZCTEOSA-N 0 1 389.835 3.824 1 0 GHAFMN C[C@@]1(c2ccccc2)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=O ZINC000060265966 205180368 /nfs/dbraw/zinc/18/03/68/205180368.db2.gz SNALGOAYJQTRJN-SFHVURJKSA-N 0 1 389.242 3.782 1 0 GHAFMN O=C([O-])C1=CCC[N@H+]([C@@H]2CC[C@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447045 205190508 /nfs/dbraw/zinc/19/05/08/205190508.db2.gz YHPLTCSZJDWTFK-NLFFAJNJSA-N 0 1 387.479 3.981 1 0 GHAFMN CCCCNC(=O)C(NC(=O)c1cccc2ccccc21)=C(O)c1ccccc1 ZINC000072140857 205309407 /nfs/dbraw/zinc/30/94/07/205309407.db2.gz YXHBPIQUGNPKAA-OAQYLSRUSA-N 0 1 388.467 3.737 3 0 GHAFMN CC1(C)C=C(c2ccc(-c3nc4cccc(C(N)=O)c4[nH]3)cc2)C(C)(C)N1O ZINC000040861746 205074577 /nfs/dbraw/zinc/07/45/77/205074577.db2.gz IPMQURUKECHEMU-UHFFFAOYSA-N 0 1 376.460 3.974 1 0 GHAFMN COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3N(CC1CC1)CC2)OCO4 ZINC000072118349 205305275 /nfs/dbraw/zinc/30/52/75/205305275.db2.gz XHVGMEDKCCFUAG-QGZVFWFLSA-N 0 1 379.456 3.965 1 0 GHAFMN O=c1cc(OCCC[NH+]2CCCC2)cc2occ(-c3ccc(O)cc3)c([O-])c1-2 ZINC000040973656 205076741 /nfs/dbraw/zinc/07/67/41/205076741.db2.gz SHZBNXVHGGTFJV-UHFFFAOYSA-N 0 1 381.428 3.736 1 0 GHAFMN COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)c(C)c1 ZINC000061903483 205183415 /nfs/dbraw/zinc/18/34/15/205183415.db2.gz KSACWUPHXMGVKP-UHFFFAOYSA-N 0 1 397.431 3.672 3 0 GHAFMN CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCOCC3)C2)CC1 ZINC000082154187 205389533 /nfs/dbraw/zinc/38/95/33/205389533.db2.gz IGBCISBWUNCTNY-UHFFFAOYSA-N 0 1 395.547 3.588 1 0 GHAFMN CN1CCN(c2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2cccc(O)c2)CC1 ZINC000040566917 207602294 /nfs/dbraw/zinc/60/22/94/207602294.db2.gz OFQYESHFEQJLJU-UHFFFAOYSA-N 0 1 391.519 3.689 1 0 GHAFMN CCCC(=O)Oc1c(OC)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12 ZINC000014757318 206295863 /nfs/dbraw/zinc/29/58/63/206295863.db2.gz YJSTXVOTUMVWLV-UHFFFAOYSA-N 0 1 384.384 3.888 1 0 GHAFMN COc1ccc(-c2nc(S(=O)(=O)C(C)C)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000028218724 207336357 /nfs/dbraw/zinc/33/63/57/207336357.db2.gz AQDKFEICQQMCOU-UHFFFAOYSA-N 0 1 386.473 3.943 1 0 GHAFMN Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4cnccc4c3)CC2)c1 ZINC000095571247 136182173 /nfs/dbraw/zinc/18/21/73/136182173.db2.gz NTNLUWOWRNTNGC-UHFFFAOYSA-N 0 1 377.517 3.766 1 0 GHAFMN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3Cl)CC2)C(=O)N1 ZINC000026005622 207309131 /nfs/dbraw/zinc/30/91/31/207309131.db2.gz BUWSTNPQZYWTCB-QHCPKHFHSA-N 0 1 396.918 3.927 1 0 GHAFMN COc1cccc2c1C[C@H]1CCCN(C/C=C/I)[C@H]1C2 ZINC000027416668 207325590 /nfs/dbraw/zinc/32/55/90/207325590.db2.gz FPZPTCIPFUOBLF-XSXXPSGLSA-N 0 1 383.273 3.823 1 0 GHAFMN COc1cc(=O)c2c(O)cc(-c3cccc(I)c3)[nH]c-2c1 ZINC000028458375 207342688 /nfs/dbraw/zinc/34/26/88/207342688.db2.gz PWCPZYXJGWWLPN-UHFFFAOYSA-N 0 1 393.180 3.514 1 0 GHAFMN NC(=O)[C@@H]1CC[C@H](CN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)O1 ZINC000028757951 207348626 /nfs/dbraw/zinc/34/86/26/207348626.db2.gz XEUBQMWKWUHVDM-YADHBBJMSA-N 0 1 394.490 3.756 1 0 GHAFMN CN1CCN([C@@H](Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c2ccccc2)CC1 ZINC000029417154 207362878 /nfs/dbraw/zinc/36/28/78/207362878.db2.gz VVVQXXSMBFWFJS-IBGZPJMESA-N 0 1 382.895 3.520 1 0 GHAFMN COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000028646941 206303526 /nfs/dbraw/zinc/30/35/26/206303526.db2.gz XCRLSLAYHVHAOO-UHFFFAOYSA-N 0 1 387.911 3.890 1 0 GHAFMN CC(C)n1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)OC3CCOCC3)CN(C)[C@H]1C2 ZINC000027519858 207325506 /nfs/dbraw/zinc/32/55/06/207325506.db2.gz BGNFVOVJFWHJRU-ZNLUXHQJSA-N 0 1 396.531 3.904 1 0 GHAFMN NC(=O)[C@H]1CC[C@@H](CN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)O1 ZINC000028757949 207347940 /nfs/dbraw/zinc/34/79/40/207347940.db2.gz XEUBQMWKWUHVDM-FCHUYYIVSA-N 0 1 394.490 3.756 1 0 GHAFMN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1F ZINC000028647140 206303094 /nfs/dbraw/zinc/30/30/94/206303094.db2.gz KFPRIJSJCDYKPI-UHFFFAOYSA-N 0 1 377.410 3.645 1 0 GHAFMN O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3Cl)CC2)C(=O)N1 ZINC000026005630 207309469 /nfs/dbraw/zinc/30/94/69/207309469.db2.gz BUWSTNPQZYWTCB-HSZRJFAPSA-N 0 1 396.918 3.927 1 0 GHAFMN CCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000027998751 207333133 /nfs/dbraw/zinc/33/31/33/207333133.db2.gz AGWKNSFJPIXMMS-SFHVURJKSA-N 0 1 393.447 3.697 1 0 GHAFMN COc1ccc(Sc2ccc(C)cc2N2CC[N@@H+](CC(=O)[O-])[C@@H](C)C2)cc1 ZINC000028348513 207340721 /nfs/dbraw/zinc/34/07/21/207340721.db2.gz UJZNDEGDKYJYIS-INIZCTEOSA-N 0 1 386.517 3.750 1 0 GHAFMN CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1 ZINC000084672171 208095048 /nfs/dbraw/zinc/09/50/48/208095048.db2.gz GYVATJJJUOEXJN-UHFFFAOYSA-N 0 1 393.468 3.565 1 0 GHAFMN Cc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1 ZINC000095575902 208234857 /nfs/dbraw/zinc/23/48/57/208234857.db2.gz MLWYWGHZOHABMH-SIKLNZKXSA-N 0 1 375.472 3.572 1 0 GHAFMN CCOc1cccc(C2(N3CCN(c4cncnc4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272393 136186106 /nfs/dbraw/zinc/18/61/06/136186106.db2.gz HJRJOUYNLRGGMJ-SVIALIIXSA-N 0 1 378.520 3.569 1 0 GHAFMN Cc1oc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc2c1Br ZINC000095607754 222359429 /nfs/dbraw/zinc/35/94/29/222359429.db2.gz RIUTXOMDWIYWLZ-GOSISDBHSA-N 0 1 391.265 3.925 1 0 GHAFMN CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccs4)ccc3n2)CC1 ZINC000020108621 207177152 /nfs/dbraw/zinc/17/71/52/207177152.db2.gz IQNAWOZPXCRDHI-UHFFFAOYSA-N 0 1 380.517 3.999 3 0 GHAFMN COCC(=O)N(c1ccccc1F)[C@@H]1CC[N@@H+](CCc2ccccc2)C[C@@H]1C ZINC000026725232 207317707 /nfs/dbraw/zinc/31/77/07/207317707.db2.gz KFFVAOMYIKQBDN-GHTZIAJQSA-N 0 1 384.495 3.758 1 0 GHAFMN Cn1c2ccccc2c2c1CC[C@H](CN1CCN(c3ccc(F)cc3)CC1)C2=O ZINC000027746396 207330044 /nfs/dbraw/zinc/33/00/44/207330044.db2.gz VGCKAIDEVPRLTJ-QGZVFWFLSA-N 0 1 391.490 3.885 1 0 GHAFMN COc1ccc(-c2[nH][nH]c(=O)c2NC(=O)c2ccccc2Br)cc1 ZINC000095568962 208234840 /nfs/dbraw/zinc/23/48/40/208234840.db2.gz CWNGZTQYBCYRMD-UHFFFAOYSA-N 0 1 388.221 3.806 3 0 GHAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOC=C2c3ccccc3CCc3ccccc32)C1 ZINC000013863083 207002138 /nfs/dbraw/zinc/00/21/38/207002138.db2.gz YFGNKQZRTRUJTI-HXUWFJFHSA-N 0 1 377.484 3.988 1 0 GHAFMN CC(=O)c1cccc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000022921739 207265102 /nfs/dbraw/zinc/26/51/02/207265102.db2.gz ZZXASMBCPXBDAW-JOCHJYFZSA-N 0 1 395.522 3.815 3 0 GHAFMN Cc1noc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1Br ZINC000026466548 207315179 /nfs/dbraw/zinc/31/51/79/207315179.db2.gz KLVAVDXAWNBCNZ-UHFFFAOYSA-N 0 1 386.054 3.853 1 0 GHAFMN CCOCc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569312 207345650 /nfs/dbraw/zinc/34/56/50/207345650.db2.gz 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ZINC000026377568 207313078 /nfs/dbraw/zinc/31/30/78/207313078.db2.gz MCAYJIDKZHQBPQ-UHFFFAOYSA-N 0 1 395.528 3.722 1 0 GHAFMN C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[N@H+]2C[C@@H]1C[C@]1(C(=O)[O-])c1ccccc1 ZINC000029486818 207362430 /nfs/dbraw/zinc/36/24/30/207362430.db2.gz ZUWPOKDKYNJHSJ-CLBOXYFTSA-N 0 1 391.511 3.959 1 0 GHAFMN CCc1sc(-c2cc(F)cc(F)c2)nc1CSc1nc(N)cc(N)n1 ZINC000096283882 208302987 /nfs/dbraw/zinc/30/29/87/208302987.db2.gz HGTYIESKNDANJV-UHFFFAOYSA-N 0 1 379.461 3.897 1 0 GHAFMN COc1ccccc1-c1cn2c([nH]1)c1c(nc2=O)CCN(Cc2ccccc2)C1 ZINC000100928915 208383879 /nfs/dbraw/zinc/38/38/79/208383879.db2.gz ALDSRNNLHXOXMZ-UHFFFAOYSA-N 0 1 386.455 3.669 1 0 GHAFMN Cc1ccc(Cl)cc1N1CCN(c2[nH+]cnc3[n-]nc(C(F)(F)F)c32)CC1 ZINC000084615825 136174983 /nfs/dbraw/zinc/17/49/83/136174983.db2.gz BXXGWPDHOXTRRE-UHFFFAOYSA-N 0 1 396.804 3.660 1 0 GHAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3cccnc3Cl)cc12 ZINC000020114333 207179458 /nfs/dbraw/zinc/17/94/58/207179458.db2.gz RELQUGCPVALMKD-UHFFFAOYSA-N 0 1 395.894 3.596 3 0 GHAFMN CC(C)NC(=O)c1[nH]nc2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028525937 207343775 /nfs/dbraw/zinc/34/37/75/207343775.db2.gz RWZNAPCKZSTAJD-QQSSDERHSA-N 0 1 379.504 3.824 1 0 GHAFMN CC(C)NC(=O)c1[nH]nc2c1C[C@@H]1[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028525935 207343367 /nfs/dbraw/zinc/34/33/67/207343367.db2.gz RWZNAPCKZSTAJD-MUCNXURCSA-N 0 1 379.504 3.824 1 0 GHAFMN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(F)c(F)c(F)c(F)c1F ZINC000028758009 207348653 /nfs/dbraw/zinc/34/86/53/207348653.db2.gz JRCZZONABPQJJO-JUAVFEPTSA-N 0 1 391.292 3.803 1 0 GHAFMN CN1CCc2cc([125I])c(O)cc2[C@@H](c2ccccc2)C1 ZINC000100057812 208371289 /nfs/dbraw/zinc/37/12/89/208371289.db2.gz JGBTWNOVLISURM-QFLNOARHSA-N 0 1 377.242 3.617 1 0 in-vitro GHAFMN CC(=O)c1cccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000022921744 207266033 /nfs/dbraw/zinc/26/60/33/207266033.db2.gz ZZXASMBCPXBDAW-QFIPXVFZSA-N 0 1 395.522 3.815 3 0 GHAFMN Cc1noc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1Br ZINC000026491476 207315020 /nfs/dbraw/zinc/31/50/20/207315020.db2.gz FOGSSEYMMHPPFH-UHFFFAOYSA-N 0 1 386.054 3.853 1 0 GHAFMN CN(C)c1nc2c(ccnc2-c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000028705364 207346616 /nfs/dbraw/zinc/34/66/16/207346616.db2.gz OUCXFECMGUMGCK-UHFFFAOYSA-N 0 1 385.063 3.544 1 0 GHAFMN Cc1ccc(C(=O)N2c3ccccc3[N@@H+](C)n3cccc3[C@@H]2CC(=O)[O-])cc1 ZINC000001629072 206387622 /nfs/dbraw/zinc/38/76/22/206387622.db2.gz FANIRVVWIAOEGC-FQEVSTJZSA-N 0 1 375.428 3.872 1 0 GHAFMN COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(N4CCOCC4)cc3)c1C2 ZINC000028954370 207350862 /nfs/dbraw/zinc/35/08/62/207350862.db2.gz TVULTBQPKBBZJT-UHFFFAOYSA-N 0 1 377.444 3.502 1 0 GHAFMN O=C(Nc1c(=O)[nH][nH]c1-c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1 ZINC000095571102 208234603 /nfs/dbraw/zinc/23/46/03/208234603.db2.gz MNSHHUFCIUKEOM-UHFFFAOYSA-N 0 1 391.305 3.782 3 0 GHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccccc2Br)C1C(=O)OC ZINC000096900778 208324548 /nfs/dbraw/zinc/32/45/48/208324548.db2.gz CDRHECVCBMPVPX-NWCRWOLESA-N 0 1 380.238 3.870 1 0 GHAFMN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000019770982 207160373 /nfs/dbraw/zinc/16/03/73/207160373.db2.gz BJWLIQNCLGRWFV-XGAJZPNHSA-N 0 1 388.596 3.643 1 0 GHAFMN Fc1ccc(-c2ncn(CCCCN3CCOCC3)c2-c2ccncc2)cc1 ZINC000021289950 207228630 /nfs/dbraw/zinc/22/86/30/207228630.db2.gz GLPPXWMKYPZQJS-UHFFFAOYSA-N 0 1 380.467 3.864 1 0 GHAFMN CC(C)[C@@H](C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095603070 222360052 /nfs/dbraw/zinc/36/00/52/222360052.db2.gz YMCDOUBWXOOFRU-IBGZPJMESA-N 0 1 378.944 3.707 3 0 GHAFMN COc1ccccc1N1CCN(CCCC(=O)Nc2ccc(F)cc2F)CC1 ZINC000028647149 206304196 /nfs/dbraw/zinc/30/41/96/206304196.db2.gz UABYUWLIBPQHBS-UHFFFAOYSA-N 0 1 389.446 3.514 1 0 GHAFMN COc1cccc2c1C[C@H]1CCCN(C/C=C/I)[C@@H]1C2 ZINC000027416663 207325606 /nfs/dbraw/zinc/32/56/06/207325606.db2.gz FPZPTCIPFUOBLF-YIWFVGIGSA-N 0 1 383.273 3.823 1 0 GHAFMN COc1ccc2nc([S@](=O)Cc3nccc(N4CCCC4)c3Cl)[nH]c2c1 ZINC000029570819 207364585 /nfs/dbraw/zinc/36/45/85/207364585.db2.gz GWQDLMGMPJXKKN-SANMLTNESA-N 0 1 390.896 3.528 1 0 GHAFMN CN(C)Cc1cc(I)ccc1Sc1ccccc1CO ZINC000095593824 208237025 /nfs/dbraw/zinc/23/70/25/208237025.db2.gz XXMFGLMOHJMNJJ-UHFFFAOYSA-N 0 1 399.297 3.996 1 0 GHAFMN CCOc1cccc(C2(N3CCN(c4ncccn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272385 136186002 /nfs/dbraw/zinc/18/60/02/136186002.db2.gz VSPNPZKEIVMPBE-PKNONZTCSA-N 0 1 378.520 3.569 1 0 GHAFMN O=C(NCCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682667 210080380 /nfs/dbraw/zinc/08/03/80/210080380.db2.gz NHIQHUOIOSOMBZ-UHFFFAOYSA-N 0 1 391.311 3.971 1 0 GHAFMN COc1ccc(-c2n[nH]cc2CN2CCC(OCc3cccnc3)CC2)c(F)c1 ZINC000013596071 210071142 /nfs/dbraw/zinc/07/11/42/210071142.db2.gz CTKCBPVBIQOORB-UHFFFAOYSA-N 0 1 396.466 3.801 3 0 GHAFMN CCOC(=O)c1c(N2CCN(C)CC2)nc2ccccc2c1-c1ccccc1 ZINC000013797119 210092006 /nfs/dbraw/zinc/09/20/06/210092006.db2.gz MBTKDDNUICOKHY-UHFFFAOYSA-N 0 1 375.472 3.830 1 0 GHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(Br)c2)C1C(=O)OC ZINC000019288223 210238404 /nfs/dbraw/zinc/23/84/04/210238404.db2.gz WQHQBUWUHKXEKS-WSTOHFRZSA-N 0 1 380.238 3.870 1 0 GHAFMN Cc1n[nH]c(C)c1CN(C)Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1 ZINC000023311838 209175978 /nfs/dbraw/zinc/17/59/78/209175978.db2.gz UTQVJRVNJWBIQY-UHFFFAOYSA-N 0 1 391.397 3.840 1 0 GHAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cc1Cl ZINC000095571817 211278635 /nfs/dbraw/zinc/27/86/35/211278635.db2.gz BAFBQYNOMPRHPB-RBUKOAKNSA-N 0 1 390.314 3.824 1 0 GHAFMN CCOC(=O)Cc1c(N2CCN(C)CC2)nc2ccccc2c1-c1ccccc1 ZINC000013797125 210091446 /nfs/dbraw/zinc/09/14/46/210091446.db2.gz CQNZQTLNAJWVOA-UHFFFAOYSA-N 0 1 389.499 3.759 1 0 GHAFMN Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1 ZINC000013488307 210063176 /nfs/dbraw/zinc/06/31/76/210063176.db2.gz RUASDIGOQCCMGT-UHFFFAOYSA-N 0 1 378.516 3.927 1 0 GHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2cccc(Br)c2)C1C(=O)OC ZINC000100025743 211382032 /nfs/dbraw/zinc/38/20/32/211382032.db2.gz WQHQBUWUHKXEKS-NWCRWOLESA-N 0 1 380.238 3.870 1 0 GHAFMN Cc1c2cc(F)ccc2oc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 ZINC000095578223 211278622 /nfs/dbraw/zinc/27/86/22/211278622.db2.gz YTCKDPPOQBIMBR-PZJWPPBQSA-N 0 1 393.462 3.711 1 0 GHAFMN CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ncccc3O)cc2)no1 ZINC000006733250 581091823 /nfs/dbraw/zinc/09/18/23/581091823.db2.gz BGVQPQHIUOTLBT-UHFFFAOYSA-N 0 1 395.419 3.969 1 0 GHAFMN C[C@@H](O[C@H]1CCC[N@H+](Cc2n[nH]c(=O)[n-]2)[C@H]1c1ccccc1)c1ccccc1 ZINC000096901655 211350260 /nfs/dbraw/zinc/35/02/60/211350260.db2.gz UZNPNDSNOQSVTD-PBEJRMEISA-N 0 1 378.476 3.994 1 0 GHAFMN C[C@@H](O[C@H]1CCC[N@@H+](Cc2n[nH]c(=O)[n-]2)[C@H]1c1ccccc1)c1ccccc1 ZINC000096901655 211350264 /nfs/dbraw/zinc/35/02/64/211350264.db2.gz UZNPNDSNOQSVTD-PBEJRMEISA-N 0 1 378.476 3.994 1 0 GHAFMN CC(C)[C@H](C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095603071 211282205 /nfs/dbraw/zinc/28/22/05/211282205.db2.gz YMCDOUBWXOOFRU-LJQANCHMSA-N 0 1 378.944 3.707 3 0 GHAFMN O=C(C[C@@H]1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 ZINC000003823479 560189834 /nfs/dbraw/zinc/18/98/34/560189834.db2.gz DXBFVLGYPFUTEZ-INIZCTEOSA-N 0 1 385.435 3.571 1 0 in-vitro GHAFMN Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)cc(C[NH+](C)C)n1 ZINC000000586487 209250871 /nfs/dbraw/zinc/25/08/71/209250871.db2.gz ZZORULCSBWQSMU-UHFFFAOYSA-N 0 1 395.434 3.606 1 0 GHAFMN C[C@@H](NC(=O)Nc1cccc(Nc2ncc3c(N)n[nH]c3n2)c1)c1ccccc1 ZINC000084732129 211173993 /nfs/dbraw/zinc/17/39/93/211173993.db2.gz BUVVCBTZYXTSHY-GFCCVEGCSA-N 0 1 388.435 3.561 1 0 GHAFMN COc1ccc(CN2CCN(Cc3csc(C)c3C)CC2)c(OC)c1OC ZINC000020514372 210343863 /nfs/dbraw/zinc/34/38/63/210343863.db2.gz YBDOVWGHWHUJTR-UHFFFAOYSA-N 0 1 390.549 3.709 1 0 GHAFMN O=C(C[C@H]1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 ZINC000000600676 560178475 /nfs/dbraw/zinc/17/84/75/560178475.db2.gz DXBFVLGYPFUTEZ-MRXNPFEDSA-N 0 1 385.435 3.571 1 0 in-vitro GHAFMN COc1cccc(C[N@@H+]2C[C@@H]3CCCN4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113424 211069197 /nfs/dbraw/zinc/06/91/97/211069197.db2.gz RBBTWDDDJVXIGD-NQAVQENRSA-N 0 1 386.536 3.625 1 0 GHAFMN COc1cccc(C[N@H+]2C[C@@H]3CCCN4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113424 211069198 /nfs/dbraw/zinc/06/91/98/211069198.db2.gz RBBTWDDDJVXIGD-NQAVQENRSA-N 0 1 386.536 3.625 1 0 GHAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccccc3F)cc12 ZINC000020114335 210318180 /nfs/dbraw/zinc/31/81/80/210318180.db2.gz JRBRAHPRSHDEIF-UHFFFAOYSA-N 0 1 378.451 3.686 3 0 GHAFMN O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1 ZINC000011668113 221119719 /nfs/dbraw/zinc/11/97/19/221119719.db2.gz GIHCCPWCSBOWPR-GOSISDBHSA-N 0 1 389.455 3.696 3 0 GHAFMN CC(C)Oc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)C3CC3)CC2)cc1 ZINC000072103661 222205243 /nfs/dbraw/zinc/20/52/43/222205243.db2.gz VBWLSGUENACLCS-HSZRJFAPSA-N 0 1 393.531 3.949 1 0 GHAFMN NC(=O)c1ccc(-c2nc(-c3nccs3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1 ZINC000073294174 222269761 /nfs/dbraw/zinc/26/97/61/222269761.db2.gz KPLOBSYPRROJOR-UHFFFAOYSA-N 0 1 390.424 3.695 1 0 GHAFMN COc1ccccc1N1CCN(C[C@H]2Cc3[nH]c4ccccc4c3C(=O)C2)CC1 ZINC000013471717 210062599 /nfs/dbraw/zinc/06/25/99/210062599.db2.gz IHQJQJGQVPNKSI-KRWDZBQOSA-N 0 1 389.499 3.744 1 0 GHAFMN O=c1nc2c(c3[nH]c(-c4cc(F)ccc4F)cn31)CN(Cc1ccccc1)CC2 ZINC000013492022 210063611 /nfs/dbraw/zinc/06/36/11/210063611.db2.gz IJEIUAOJSNXXSC-UHFFFAOYSA-N 0 1 392.409 3.938 1 0 GHAFMN Cc1cc(N2CCCC2)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)n1 ZINC000013150656 210054112 /nfs/dbraw/zinc/05/41/12/210054112.db2.gz GLAILRRRRZFJII-QIDMFYOTSA-N 0 1 382.483 3.543 1 0 GHAFMN CC(C)=CCc1c(O)c2c(c(C(=O)c3ccccc3)c1O)O[C@@H](C(C)(C)O)C2 ZINC000014883272 291131107 /nfs/dbraw/zinc/13/11/07/291131107.db2.gz WJJRDCKWHJDYTN-QGZVFWFLSA-N 0 1 382.456 3.912 1 0 biogenic,in-vitro GHAFMN NC(=O)c1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000095592141 211280132 /nfs/dbraw/zinc/28/01/32/211280132.db2.gz SOBGZIKEXOOQFR-UHFFFAOYSA-N 0 1 392.255 3.781 1 0 GHAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Cl)ccc2o1 ZINC000095573848 211278589 /nfs/dbraw/zinc/27/85/89/211278589.db2.gz YQRNOVVTYJEJEA-GHTZIAJQSA-N 0 1 395.890 3.917 1 0 GHAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(-c2ccccc2)o1 ZINC000095572235 211278904 /nfs/dbraw/zinc/27/89/04/211278904.db2.gz VRIUSFWMULLAHX-NZQKXSOJSA-N 0 1 387.483 3.777 1 0 GHAFMN CCN1c2ccc(S(=O)(=O)Nc3ccccc3C(C)=O)c3cccc(c23)C1=O ZINC000169308101 211633796 /nfs/dbraw/zinc/63/37/96/211633796.db2.gz QHDVAJSQYPJXAT-UHFFFAOYSA-N 0 1 394.452 3.823 1 0 GHAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)c(Cl)c1 ZINC000095578767 211278564 /nfs/dbraw/zinc/27/85/64/211278564.db2.gz VWRPUTHGEXQRJZ-RBUKOAKNSA-N 0 1 390.314 3.824 1 0 GHAFMN Cc1noc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1Br ZINC000026468801 210499404 /nfs/dbraw/zinc/49/94/04/210499404.db2.gz PBPOTRLJYLWSKV-UHFFFAOYSA-N 0 1 386.054 3.853 1 0 GHAFMN CC(C)=CCc1c(O)c2c(c(C(=O)c3ccccc3)c1O)OC(C)(C)[C@H](O)C2 ZINC000085949816 291131117 /nfs/dbraw/zinc/13/11/17/291131117.db2.gz FMFKVIPIJGRQEB-QGZVFWFLSA-N 0 1 382.456 3.912 1 0 biogenic,in-vitro GHAFMN COc1ccc(-c2cn3c([nH]2)c2c(nc3=O)CCN(Cc3ccccc3)C2)cc1 ZINC000100928914 211395233 /nfs/dbraw/zinc/39/52/33/211395233.db2.gz BSEOVPIAKAXQST-UHFFFAOYSA-N 0 1 386.455 3.669 1 0 GHAFMN CC(C)c1ccccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[nH]1 ZINC000095588581 211279856 /nfs/dbraw/zinc/27/98/56/211279856.db2.gz JTWSGOHBLGCNBU-UHFFFAOYSA-N 0 1 399.472 3.688 1 0 GHAFMN CCCCNC(=O)C(NC(=O)c1cccc2ccccc21)=C(O)c1ccccc1 ZINC000072140858 211074144 /nfs/dbraw/zinc/07/41/44/211074144.db2.gz YXHBPIQUGNPKAA-NRFANRHFSA-N 0 1 388.467 3.737 3 0 GHAFMN Nc1cc(Oc2ccc(NC(=O)CC(=O)Nc3ccc(F)cc3)cc2F)ccn1 ZINC000040974770 581098481 /nfs/dbraw/zinc/09/84/81/581098481.db2.gz GFUOJJQVQAOAKK-UHFFFAOYSA-N 0 1 398.369 3.702 1 0 GHAFMN Nc1nc(N)c(F)c(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1F ZINC000001489220 209330334 /nfs/dbraw/zinc/33/03/34/209330334.db2.gz STRAIBOPIVXLQO-UHFFFAOYSA-N 0 1 382.349 3.782 1 0 GHAFMN C[C@H](c1ccnc(Cl)c1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2 ZINC000101366447 211399223 /nfs/dbraw/zinc/39/92/23/211399223.db2.gz COVZSEBDZICBKI-UEILYKACSA-N 0 1 385.895 3.969 1 0 GHAFMN Cc1cccc(NC(=O)N2CCc3nc(-c4cc5ccccc5[nH]c4=O)[nH]c3C2)c1 ZINC000084616805 211171538 /nfs/dbraw/zinc/17/15/38/211171538.db2.gz IAMASSASKSPWFY-UHFFFAOYSA-N 0 1 399.454 3.817 1 0 GHAFMN COc1cc2c(cc1OC)C(=O)C[C@@H](NC(=O)C(F)(F)F)c1ccccc1-2 ZINC000084604971 211170984 /nfs/dbraw/zinc/17/09/84/211170984.db2.gz VARKBSSQYLZCJS-CQSZACIVSA-N 0 1 379.334 3.677 1 0 GHAFMN COc1cc2c(cc1OC)[C@H](O)C[C@@H](NC(=O)C(F)(F)F)c1ccccc1-2 ZINC000084604973 211170113 /nfs/dbraw/zinc/17/01/13/211170113.db2.gz OGHIOGIHUJNEIB-HUUCEWRRSA-N 0 1 381.350 3.528 1 0 GHAFMN CN1CCN(c2ccc(NC(=O)Nc3ccnc4c(F)cccc34)cc2)CC1 ZINC000071335318 211047623 /nfs/dbraw/zinc/04/76/23/211047623.db2.gz GZUVOPMPNBXJIQ-UHFFFAOYSA-N 0 1 379.439 3.770 1 0 GHAFMN CN1C[C@@H](c2ccccc2)[C@@]2(Cc3ccccc3C2=O)[C@]12c1ccccc1NC2=O ZINC000040403017 210787381 /nfs/dbraw/zinc/78/73/81/210787381.db2.gz CCPZAKCDKIRHMX-RMUDUWAUSA-N 0 1 394.474 3.989 1 0 GHAFMN CCCn1c(-c2cn(C)c3ccccc23)nc2ccc(N3CCN(C)CC3)nc21 ZINC000095580830 535577159 /nfs/dbraw/zinc/57/71/59/535577159.db2.gz ZWKIKKDKHXONAJ-UHFFFAOYSA-N 0 1 388.519 3.752 1 0 GHAFMN COC[C@@H](CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC ZINC000013861680 210096088 /nfs/dbraw/zinc/09/60/88/210096088.db2.gz LHZUERDCLPXCOX-QGZVFWFLSA-N 0 1 397.544 3.509 1 0 GHAFMN COc1ccccc1N1CCN(C[C@@H]2Cc3[nH]c4ccccc4c3C(=O)C2)CC1 ZINC000013471718 210062894 /nfs/dbraw/zinc/06/28/94/210062894.db2.gz IHQJQJGQVPNKSI-QGZVFWFLSA-N 0 1 389.499 3.744 1 0 GHAFMN COCC(=O)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000013489799 210062568 /nfs/dbraw/zinc/06/25/68/210062568.db2.gz GHQGDOHARFDEDK-UHFFFAOYSA-N 0 1 381.272 3.737 1 0 GHAFMN CCCCNC(=O)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1 ZINC000095604049 211282294 /nfs/dbraw/zinc/28/22/94/211282294.db2.gz UOSPTJWOENZUCD-OAQYLSRUSA-N 0 1 388.467 3.737 3 0 GHAFMN CCCCNC(=O)C(NC(=O)c1ccc2ccccc2c1)=C(O)c1ccccc1 ZINC000095604049 211282297 /nfs/dbraw/zinc/28/22/97/211282297.db2.gz UOSPTJWOENZUCD-OAQYLSRUSA-N 0 1 388.467 3.737 3 0 GHAFMN O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(F)cc2)CC1 ZINC000013488305 210063360 /nfs/dbraw/zinc/06/33/60/210063360.db2.gz JMMXMAWAVLJQSY-UHFFFAOYSA-N 0 1 382.479 3.758 1 0 GHAFMN CN1CCN(c2cc(-c3cccc(C(F)(F)F)c3)nc(-c3ccncc3)n2)CC1 ZINC000001498820 209331034 /nfs/dbraw/zinc/33/10/34/209331034.db2.gz NLKAJTXFZGKQMB-UHFFFAOYSA-N 0 1 399.420 3.976 1 0 GHAFMN CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2nc3ccc(OC)cc3[nH]2)C1 ZINC000014976968 210138326 /nfs/dbraw/zinc/13/83/26/210138326.db2.gz VTSVIVIZRMTHNK-CQSZACIVSA-N 0 1 389.459 3.571 1 0 GHAFMN CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1 ZINC000000593144 209250239 /nfs/dbraw/zinc/25/02/39/209250239.db2.gz FCXKPNHKJPFYSO-UHFFFAOYSA-N 0 1 388.411 3.931 1 0 GHAFMN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000019770979 210295198 /nfs/dbraw/zinc/29/51/98/210295198.db2.gz BJWLIQNCLGRWFV-KAMZKSLDSA-N 0 1 388.596 3.643 1 0 GHAFMN O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1 ZINC000014946012 221319090 /nfs/dbraw/zinc/31/90/90/221319090.db2.gz UABQVGRYOFOCJO-UHFFFAOYSA-N 0 1 383.618 3.832 1 0 GHAFMN O=C([O-])C1=CCC[N@H+]([C@H]2CC[C@@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447041 222070337 /nfs/dbraw/zinc/07/03/37/222070337.db2.gz YHPLTCSZJDWTFK-NBGIEHNGSA-N 0 1 387.479 3.981 1 0 GHAFMN NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O ZINC000000582303 212164075 /nfs/dbraw/zinc/16/40/75/212164075.db2.gz HXWAIGPPSSSOED-UHFFFAOYSA-N 0 1 384.617 3.551 1 0 GHAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)Nc1ccc(F)cc1F ZINC000028647138 212157083 /nfs/dbraw/zinc/15/70/83/212157083.db2.gz ZFWMSUNZZWEGAM-UHFFFAOYSA-N 0 1 377.410 3.645 1 0 GHAFMN O=S(=O)([N-]c1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(Cl)cc1 ZINC000013607628 221277354 /nfs/dbraw/zinc/27/73/54/221277354.db2.gz JPZREZRJDYDZQS-OAHLLOKOSA-N 0 1 389.908 3.917 1 0 GHAFMN CSCC[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000013817003 221290818 /nfs/dbraw/zinc/29/08/18/221290818.db2.gz UGPUZBNVAVVBSK-HNNXBMFYSA-N 0 1 387.376 3.988 1 0 GHAFMN CCN1CCN(c2cc3[nH]c(C(=O)[C@@]4(C)CC[C@@](C)(O)CC4)nc3cc2C)CC1 ZINC000101790837 136189972 /nfs/dbraw/zinc/18/99/72/136189972.db2.gz VFJSIUCAFBFZLS-YHBQERECSA-N 0 1 398.551 3.527 1 0 GHAFMN Cc1ccc(C(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@@H]2CCCC(=O)[O-])[C@H]34)cc1 ZINC000072182904 222217384 /nfs/dbraw/zinc/21/73/84/222217384.db2.gz CHEWSSZPFNZVQM-IIZPIQPGSA-N 0 1 384.520 3.565 1 0 GHAFMN COc1ccc2nc([S@@](=O)Cc3nccc(N4CCCC4)c3Cl)[nH]c2c1 ZINC000029570816 221695713 /nfs/dbraw/zinc/69/57/13/221695713.db2.gz GWQDLMGMPJXKKN-AREMUKBSSA-N 0 1 390.896 3.528 1 0 GHAFMN O=C(Nc1n[nH]c2ncc(Br)cc12)c1ccc(C(F)(F)F)cc1 ZINC000053294778 222010032 /nfs/dbraw/zinc/01/00/32/222010032.db2.gz WRIXKIVNSXIBCK-UHFFFAOYSA-N 0 1 385.143 3.992 1 0 GHAFMN Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3 ZINC000049089215 212118106 /nfs/dbraw/zinc/11/81/06/212118106.db2.gz FMZRBSGCMFABIX-UHFFFAOYSA-N 0 1 398.367 3.596 1 0 in-vitro GHAFMN Cn1cc(CN2CCCC[C@@H]2c2ccccn2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000013594176 221275503 /nfs/dbraw/zinc/27/55/03/221275503.db2.gz TUIHDUCFYHNNOB-HXUWFJFHSA-N 0 1 390.487 3.981 3 0 GHAFMN CCc1c(C)[nH]c2c1C(=O)[C@@H](CCN1CCN(c3ccccc3OC)CC1)CC2 ZINC000013471649 221268725 /nfs/dbraw/zinc/26/87/25/221268725.db2.gz LHGSFGIUUOTCPG-GOSISDBHSA-N 0 1 395.547 3.852 1 0 GHAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)c3ccccc3OC)n2)cc1 ZINC000061904672 222063093 /nfs/dbraw/zinc/06/30/93/222063093.db2.gz QZXFKBXERVTRKF-INIZCTEOSA-N 0 1 383.473 3.655 3 0 GHAFMN COc1ccc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CCN2C)cc1OC ZINC000001629483 212252942 /nfs/dbraw/zinc/25/29/42/212252942.db2.gz LLALSPNIDWQWQM-MRXNPFEDSA-N 0 1 387.476 3.501 1 0 GHAFMN CCOc1cccc(C2(N3CCN(c4cnccn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272387 136186007 /nfs/dbraw/zinc/18/60/07/136186007.db2.gz MFHIYBXCZHHOQB-PKNONZTCSA-N 0 1 378.520 3.569 1 0 GHAFMN CN1CCN(c2nnc(-c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000103168798 136190778 /nfs/dbraw/zinc/19/07/78/136190778.db2.gz LZYGFQUQJLFFSQ-UHFFFAOYSA-N 0 1 383.293 3.811 1 0 GHAFMN O=C(c1cccc2n[nH]cc21)N1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 ZINC000071296302 222180215 /nfs/dbraw/zinc/18/02/15/222180215.db2.gz WHNNOHLGTSGBMC-NWSQWKLXSA-N 0 1 375.472 3.855 1 0 GHAFMN CN1CC(=Cc2cccc(F)c2)C2=NC(=S)N[C@@H](c3cccc(F)c3)C2C1 ZINC000071331611 222181779 /nfs/dbraw/zinc/18/17/79/222181779.db2.gz AIFMYGDACNSYFV-UCSSQIFYSA-N 0 1 383.467 3.767 1 0 GHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccccc2Br)C1C(=O)OC ZINC000084489127 222316962 /nfs/dbraw/zinc/31/69/62/222316962.db2.gz CDRHECVCBMPVPX-WSTOHFRZSA-N 0 1 380.238 3.870 1 0 GHAFMN C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(=N)N1 ZINC000072315383 222226658 /nfs/dbraw/zinc/22/66/58/222226658.db2.gz CDNCNEWZGVRQRT-KRWDZBQOSA-N 0 1 397.237 3.730 1 0 GHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Cl ZINC000013815566 221290959 /nfs/dbraw/zinc/29/09/59/221290959.db2.gz WTINQQTUVWDWMI-UHFFFAOYSA-N 0 1 397.865 3.751 1 0 GHAFMN Cc1nc2c(nc(-c3ccccc3Cl)n2C2CC2)c(N2CCN(C)CC2)n1 ZINC000084712951 136175113 /nfs/dbraw/zinc/17/51/13/136175113.db2.gz ATTXJDZGDVZJEP-UHFFFAOYSA-N 0 1 382.899 3.542 1 0 GHAFMN C[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CCN1C1Cc2ccccc2C1 ZINC000061905955 222062455 /nfs/dbraw/zinc/06/24/55/222062455.db2.gz UCJYGZPNIYKGHO-OAQYLSRUSA-N 0 1 388.433 3.953 3 0 GHAFMN C[C@@]1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN1C1Cc2ccccc2C1 ZINC000061927168 222064340 /nfs/dbraw/zinc/06/43/40/222064340.db2.gz ONPGKBNTQCOKIP-NRFANRHFSA-N 0 1 388.433 3.953 3 0 GHAFMN O=C([O-])C1=CCC[N@H+]([C@H]2CC[C@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447042 222070517 /nfs/dbraw/zinc/07/05/17/222070517.db2.gz YHPLTCSZJDWTFK-CPJSRVTESA-N 0 1 387.479 3.981 1 0 GHAFMN O=C([O-])C1=CCC[N@H+]([C@@H]2CC[C@@]3(C2)c2ccccc2Cc2ccccc2C3=O)C1 ZINC000064447044 222071334 /nfs/dbraw/zinc/07/13/34/222071334.db2.gz YHPLTCSZJDWTFK-CJFMBICVSA-N 0 1 387.479 3.981 1 0 GHAFMN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2 ZINC000064696262 222078988 /nfs/dbraw/zinc/07/89/88/222078988.db2.gz KEEWNCGXRMKJTQ-UHFFFAOYSA-N 0 1 385.272 3.987 1 0 GHAFMN CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1 ZINC000066264086 222139490 /nfs/dbraw/zinc/13/94/90/222139490.db2.gz DOUUUDLTKJRZKD-UHFFFAOYSA-N 0 1 397.544 3.754 1 0 in-vivo GHAFMN Cc1ncc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)cn1 ZINC000011815125 221128063 /nfs/dbraw/zinc/12/80/63/221128063.db2.gz SPXDFDGFHSYKDL-LJQANCHMSA-N 0 1 376.460 3.896 3 0 GHAFMN C[C@@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@H](C)N1 ZINC000058512024 222054796 /nfs/dbraw/zinc/05/47/96/222054796.db2.gz ZTLQGTKQJAZKOK-YRNRMSPPSA-N 0 1 381.520 3.978 1 0 GHAFMN COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3N(CC1CC1)CC2)OCO4 ZINC000072118348 222207530 /nfs/dbraw/zinc/20/75/30/222207530.db2.gz XHVGMEDKCCFUAG-KRWDZBQOSA-N 0 1 379.456 3.965 1 0 GHAFMN C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c(C=O)c(C=O)cc1O)O2 ZINC000033753390 212160923 /nfs/dbraw/zinc/16/09/23/212160923.db2.gz WIGGVNIABVHHCS-NPPBVIRDSA-N 0 1 386.488 3.924 1 0 GHAFMN CCc1cccc(CC)c1Nc1nc2c(ccc3c2C(=O)NC(=O)C3(C)C)[nH]1 ZINC000013475186 221269410 /nfs/dbraw/zinc/26/94/10/221269410.db2.gz APIWFJGMTYDZBT-UHFFFAOYSA-N 0 1 376.460 3.979 1 0 GHAFMN CCOc1cccc(C2(N3CCN(c4cccnn4)CC3)[C@@H]3CC(C)C[C@@H]32)c1 ZINC000096272382 136186027 /nfs/dbraw/zinc/18/60/27/136186027.db2.gz YFDSWLPYWPKLKW-PKNONZTCSA-N 0 1 378.520 3.569 1 0 GHAFMN O=C(c1ccc2c(c1)OCO2)[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1 ZINC000011668112 212078210 /nfs/dbraw/zinc/07/82/10/212078210.db2.gz GIHCCPWCSBOWPR-SFHVURJKSA-N 0 1 389.455 3.696 3 0 GHAFMN O=S(=O)([N-]c1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1cccc(Cl)c1 ZINC000013607618 221276961 /nfs/dbraw/zinc/27/69/61/221276961.db2.gz XPVDVXZPPBMZSV-OAHLLOKOSA-N 0 1 389.908 3.917 1 0 GHAFMN COc1ccnc(C[S@@](=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C ZINC000013452024 221268707 /nfs/dbraw/zinc/26/87/07/221268707.db2.gz JAJVJKRIHGUXJX-MHZLTWQESA-N 0 1 399.394 3.524 1 0 GHAFMN O=C([O-])[C@H]1C[C@H]([NH2+]CC(=O)Nc2ccccc2)c2c(Cl)cc(Cl)cc2N1 ZINC000013455339 221268772 /nfs/dbraw/zinc/26/87/72/221268772.db2.gz NAQMVCHOBISLEV-DZGCQCFKSA-N 0 1 394.258 3.532 1 0 GHAFMN Cc1c(Cl)cccc1NS(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2 ZINC000064586064 222075213 /nfs/dbraw/zinc/07/52/13/222075213.db2.gz XRNQVMXHJDERIT-UHFFFAOYSA-N 0 1 385.272 3.987 1 0 GHAFMN c1cc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)n(-c2nccs2)c1 ZINC000011933970 221137504 /nfs/dbraw/zinc/13/75/04/221137504.db2.gz LGYNTKVZOGHPKK-MRXNPFEDSA-N 0 1 382.489 3.739 1 0 GHAFMN c1cc(CN2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc2nsnc12 ZINC000012449119 221196516 /nfs/dbraw/zinc/19/65/16/221196516.db2.gz LQECSAULNJCIDX-MRXNPFEDSA-N 0 1 382.489 3.539 1 0 GHAFMN O=C(c1ccc(F)cc1)c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1 ZINC000013607465 221276607 /nfs/dbraw/zinc/27/66/07/221276607.db2.gz WUQWVKYUTITJHA-UHFFFAOYSA-N 0 1 375.447 3.889 1 0 GHAFMN O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1 ZINC000014946006 221319436 /nfs/dbraw/zinc/31/94/36/221319436.db2.gz LLELAEGDEATZFN-UHFFFAOYSA-N 0 1 383.618 3.832 1 0 GHAFMN O=c1[nH]c2ccccc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 ZINC000034803976 221805128 /nfs/dbraw/zinc/80/51/28/221805128.db2.gz XOUKWAJFROZZDQ-IBGZPJMESA-N 0 1 385.471 3.578 1 0 GHAFMN CC(=O)c1c[nH]c2ncc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cc12 ZINC000064559738 222074364 /nfs/dbraw/zinc/07/43/64/222074364.db2.gz JOSKZPAMEAHKKA-UHFFFAOYSA-N 0 1 392.440 3.628 1 0 GHAFMN Cc1nc2ccccn2c(=O)c1CCN1CCc2sc3ccccc3c2C1 ZINC000000588307 212164125 /nfs/dbraw/zinc/16/41/25/212164125.db2.gz JMXRRARDLWHYJN-UHFFFAOYSA-N 0 1 375.497 3.818 1 0 GHAFMN O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1 ZINC000013538643 221271368 /nfs/dbraw/zinc/27/13/68/221271368.db2.gz SNFNRLLKLGNUTL-UHFFFAOYSA-N 0 1 392.282 3.973 1 0 GHAFMN C[C@@H](N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1 ZINC000061906954 222062912 /nfs/dbraw/zinc/06/29/12/222062912.db2.gz CRZZHSHOCDWHLB-CYBMUJFWSA-N 0 1 383.521 3.957 3 0 GHAFMN C[C@H](N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1 ZINC000061906953 222062290 /nfs/dbraw/zinc/06/22/90/222062290.db2.gz CRZZHSHOCDWHLB-ZDUSSCGKSA-N 0 1 383.521 3.957 3 0 GHAFMN O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(F)cc1 ZINC000064380870 222070948 /nfs/dbraw/zinc/07/09/48/222070948.db2.gz XCTJKACOVJDFKO-FQEVSTJZSA-N 0 1 376.497 3.721 1 0 GHAFMN Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CN)c1cccc(F)c1 ZINC000095576381 222356254 /nfs/dbraw/zinc/35/62/54/222356254.db2.gz NOLXWEOMFXFSNG-QFIPXVFZSA-N 0 1 397.494 3.616 1 0 GHAFMN