smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[n-]c(=O)c21 ZINC000040399507 526927836 /nfs/dbraw/zinc/92/78/36/526927836.db2.gz AXPOHMZFEIQHPW-QMMMGPOBSA-N -1 3 411.205 1.441 40 0 HDABHM COc1ccccc1OCC(=O)N1CC[C@@H](c2cc(=O)[n-]c(N3CCOCC3)n2)C1 ZINC000012367264 537089582 /nfs/dbraw/zinc/08/95/82/537089582.db2.gz OKPMHUMUSBVRSD-OAHLLOKOSA-N -1 3 414.462 1.422 40 0 HDABHM Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2cc(Cl)ccc2[O-])N(C)S(=O)(=O)N1 ZINC000012131179 558332763 /nfs/dbraw/zinc/33/27/63/558332763.db2.gz FWKVXQKZHGGVSU-JSGCOSHPSA-N -1 3 413.887 1.306 40 0 HDABHM O=[S@@]1c2ccccc2C(N2CCN(CCOCCO)CC2)=Nc2ccc([O-])cc21 ZINC000022061168 558460745 /nfs/dbraw/zinc/46/07/45/558460745.db2.gz PUDUSSVBGMRCCM-LJAQVGFWSA-N -1 3 415.515 1.577 40 0 in-vitro HDABHM Cc1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019135303 558846085 /nfs/dbraw/zinc/84/60/85/558846085.db2.gz UJWNLRLHKXNUSR-QGZVFWFLSA-N -1 3 416.503 1.786 40 0 HDABHM C[C@H](NC(=O)Cc1ccc2c(c1)CCCO2)c1cc(=O)[n-]c(N2CCN(C)CC2)n1 ZINC000019458369 558892488 /nfs/dbraw/zinc/89/24/88/558892488.db2.gz HXPLGPAUHWXWBG-HNNXBMFYSA-N -1 3 411.506 1.267 40 0 HDABHM COc1cc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)ccc1OCC(N)=O ZINC000019550189 558915006 /nfs/dbraw/zinc/91/50/06/558915006.db2.gz RIIAAVQLZVIXIV-UHFFFAOYSA-N -1 3 421.457 1.263 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4cccc(F)c4)C3)[n-]c(=O)c2C1 ZINC000019572732 558930823 /nfs/dbraw/zinc/93/08/23/558930823.db2.gz FQCIJJNWGJXOSM-OAHLLOKOSA-N -1 3 420.510 1.606 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3Cc3cccs3)[n-]c(=O)c2C1 ZINC000019572650 558930838 /nfs/dbraw/zinc/93/08/38/558930838.db2.gz XOPOZRWWRSSWHS-INIZCTEOSA-N -1 3 408.549 1.876 40 0 HDABHM COCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(F)cc1)CC2 ZINC000019592819 558943713 /nfs/dbraw/zinc/94/37/13/558943713.db2.gz CCQASBISFUDWSR-KRWDZBQOSA-N -1 3 414.437 1.417 40 0 HDABHM O=C([O-])C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 ZINC000020463387 560093055 /nfs/dbraw/zinc/09/30/55/560093055.db2.gz IQPURRYXZWCYIO-OALUTQOASA-N -1 3 400.523 1.943 40 0 biogenic,in-vitro HDABHM O=c1[n-]c(NC2CCN(Cc3nnnn3Cc3ccccc3)CC2)nc2c1CCCC2 ZINC000005626386 560628022 /nfs/dbraw/zinc/62/80/22/560628022.db2.gz WEOVKUGVKWMDTO-UHFFFAOYSA-N -1 3 420.521 1.760 40 0 HDABHM CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CCSC)C(=O)[O-])CC1 ZINC000100774757 560726434 /nfs/dbraw/zinc/72/64/34/560726434.db2.gz LTNCNCHCRIIRGR-LJIZCISZSA-N -1 3 401.573 1.605 40 0 HDABHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000012494080 560781187 /nfs/dbraw/zinc/78/11/87/560781187.db2.gz MVZKTUDNCZORMQ-UHFFFAOYSA-N -1 3 419.488 1.279 40 0 HDABHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2nnc(SCC(=O)OC)s2)cc1 ZINC000222947085 568531992 /nfs/dbraw/zinc/53/19/92/568531992.db2.gz JCJYYBDNOXGADH-UHFFFAOYSA-N -1 3 416.506 1.817 40 0 HDABHM COc1ccc(C[N-]S(=O)(=O)c2nnc(NC(C)=O)s2)c(OC)c1OC ZINC000224680637 568592185 /nfs/dbraw/zinc/59/21/85/568592185.db2.gz PDJJCUVMQYLUKK-UHFFFAOYSA-N -1 3 402.454 1.001 40 0 HDABHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 ZINC000575423276 569026400 /nfs/dbraw/zinc/02/64/00/569026400.db2.gz ZQKOEEIRRCNVJV-MSOLQXFVSA-N -1 3 410.517 1.620 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1)c1ccc(Cl)cc1 ZINC000575425241 569026695 /nfs/dbraw/zinc/02/66/95/569026695.db2.gz RSJMBDNVFCUKSH-JKSUJKDBSA-N -1 3 416.908 1.711 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1)c1ccc(F)cc1 ZINC000575425354 569026858 /nfs/dbraw/zinc/02/68/58/569026858.db2.gz YGLFMDPIORTEPP-HZPDHXFCSA-N -1 3 400.453 1.196 40 0 HDABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 ZINC000575426589 569027182 /nfs/dbraw/zinc/02/71/82/569027182.db2.gz WMTUTKUCYOWWFJ-SJORKVTESA-N -1 3 412.489 1.066 40 0 HDABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1 ZINC000575426650 569027211 /nfs/dbraw/zinc/02/72/11/569027211.db2.gz XSHUMJMTMBECSB-IRXDYDNUSA-N -1 3 410.517 1.674 40 0 HDABHM CS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000006161927 569051948 /nfs/dbraw/zinc/05/19/48/569051948.db2.gz NAZQQIURXBTBLP-LBPRGKRZSA-N -1 3 422.898 1.768 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)[C@@H]4CC=CCC4)C3)[n-]c2=O)C1 ZINC000247516989 569315513 /nfs/dbraw/zinc/31/55/13/569315513.db2.gz KBMRRIMSAMVKRL-ZIAGYGMSSA-N -1 3 406.508 1.172 40 0 HDABHM Cc1cc(C(F)F)n2nc(C(=O)NC3CCN(c4nc(C)cc(=O)[n-]4)CC3)cc2n1 ZINC000012146352 132355241 /nfs/dbraw/zinc/35/52/41/132355241.db2.gz VJYOHXAREKQUKN-UHFFFAOYSA-N -1 3 417.420 1.766 40 0 HDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000408606557 557518564 /nfs/dbraw/zinc/51/85/64/557518564.db2.gz MIRNSFYPDBELBS-SNVBAGLBSA-N -1 3 411.867 1.753 40 0 HDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000408606553 557518575 /nfs/dbraw/zinc/51/85/75/557518575.db2.gz MIRNSFYPDBELBS-JTQLQIEISA-N -1 3 411.867 1.753 40 0 HDABHM CCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000006161911 557692242 /nfs/dbraw/zinc/69/22/42/557692242.db2.gz MMXFEUOXRHNBSC-ZDUSSCGKSA-N -1 3 420.470 1.643 40 0 HDABHM COc1cccc(OC)c1OCC(=O)N1CC[C@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000012406543 558398203 /nfs/dbraw/zinc/39/82/03/558398203.db2.gz XGKMPBHJRPNCMN-ZDUSSCGKSA-N -1 3 402.451 1.660 40 0 HDABHM Cc1cccc(N2C[C@@H](c3cc(=O)[n-]c(NCCN4CCCC4=O)n3)CC2=O)c1C ZINC000019235575 558854705 /nfs/dbraw/zinc/85/47/05/558854705.db2.gz CFIDTEJOBKPAQN-INIZCTEOSA-N -1 3 409.490 1.942 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019451090 558889263 /nfs/dbraw/zinc/88/92/63/558889263.db2.gz FZUYKHBCVCZMPZ-KRWDZBQOSA-N -1 3 422.551 1.720 40 0 HDABHM CCC(CC)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)CC)C2 ZINC000019500193 558898333 /nfs/dbraw/zinc/89/83/33/558898333.db2.gz SJNAUNHGNAQZBZ-KRWDZBQOSA-N -1 3 424.567 1.968 40 0 HDABHM Cc1c(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)cnn1C ZINC000019553333 558916538 /nfs/dbraw/zinc/91/65/38/558916538.db2.gz LGPYHOLWMRRTHG-SFHVURJKSA-N -1 3 424.505 1.474 40 0 HDABHM COc1cccc(CN2CCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)c1 ZINC000019565192 558925204 /nfs/dbraw/zinc/92/52/04/558925204.db2.gz KQBCEDHBNAHWMV-GOSISDBHSA-N -1 3 418.519 1.846 40 0 HDABHM Cc1nc([C@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)[n-]c(=O)c1Cc1ccccc1 ZINC000019579374 558934953 /nfs/dbraw/zinc/93/49/53/558934953.db2.gz MDMPEXIKQODVKA-GOSISDBHSA-N -1 3 405.458 1.740 40 0 HDABHM Cc1noc(C)c1C(=O)N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019580205 558935875 /nfs/dbraw/zinc/93/58/75/558935875.db2.gz KFTPWVAHQZNXFZ-GOSISDBHSA-N -1 3 423.473 1.925 40 0 HDABHM NC(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3n[n-]nc3c2)CCO1 ZINC000585284075 559120936 /nfs/dbraw/zinc/12/09/36/559120936.db2.gz RETXTSCWNZZBOI-FQEVSTJZSA-N -1 3 413.409 1.263 40 0 HDABHM O=C([O-])c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(CN(CCc4ccccc4)C3)C2)c1 ZINC000514290346 560029751 /nfs/dbraw/zinc/02/97/51/560029751.db2.gz XPNDOAOTFYIVMO-XZOQPEGZSA-N -1 3 421.541 1.933 40 0 biogenic,in-vitro HDABHM CCc1cc2cc3c(cc2nc1SCC(=O)Nc1c[nH]c(=O)[n-]c1=O)OCO3 ZINC000004849568 560610717 /nfs/dbraw/zinc/61/07/17/560610717.db2.gz UKHHQWHBQSEILY-UHFFFAOYSA-N -1 3 400.416 1.633 40 0 HDABHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(C(N)=O)CC1 ZINC000409388607 560720241 /nfs/dbraw/zinc/72/02/41/560720241.db2.gz FBBDKJCIWLSMMN-VIFPVBQESA-N -1 3 408.307 1.384 40 0 HDABHM O=C(N1CCOCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000018211210 560871493 /nfs/dbraw/zinc/87/14/93/560871493.db2.gz ZYDSCQKURQAKDT-MRXNPFEDSA-N -1 3 423.477 1.607 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)cc1 ZINC000022822250 568499828 /nfs/dbraw/zinc/49/98/28/568499828.db2.gz ASAVVCJVKVWDBZ-UHFFFAOYSA-N -1 3 416.547 1.773 40 0 HDABHM COc1ccc(F)cc1S(=O)(=O)[N-]CCNS(=O)(=O)c1ccc(C)cc1 ZINC000223022714 568534591 /nfs/dbraw/zinc/53/45/91/568534591.db2.gz QWBDBCIRKDLBGQ-UHFFFAOYSA-N -1 3 402.469 1.400 40 0 HDABHM CN1CCN(c2ncc3c(n2)[C@@]2(CCN(Cc4ccc([O-])c(F)c4)C2)COC3)CC1 ZINC000248158934 568747976 /nfs/dbraw/zinc/74/79/76/568747976.db2.gz WPMXHHFZCAZWQY-JOCHJYFZSA-N -1 3 413.497 1.747 40 0 HDABHM O=C([O-])c1ccc(=O)n([C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCCC2)c1 ZINC000257227673 568784340 /nfs/dbraw/zinc/78/43/40/568784340.db2.gz FQJIMABVVVQXCK-JYBIWHBTSA-N -1 3 402.422 1.903 40 0 HDABHM CCN(CC)c1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c([O-])c1 ZINC000257255055 568791678 /nfs/dbraw/zinc/79/16/78/568791678.db2.gz KFXGRTPHHZNUMW-SFHLNBCPSA-N -1 3 418.538 1.024 40 0 HDABHM CN(C)c1nc([C@@H]2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)cc(=O)[n-]1 ZINC000012367342 558388570 /nfs/dbraw/zinc/38/85/70/558388570.db2.gz YOSPYJORQQDJRN-CQSZACIVSA-N -1 3 404.492 1.210 40 0 HDABHM COc1ccccc1CC(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(C)=O)C3)C1 ZINC000019019124 558837437 /nfs/dbraw/zinc/83/74/37/558837437.db2.gz BQQSWZPGNOZWAS-INIZCTEOSA-N -1 3 410.474 1.654 40 0 HDABHM CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)CCn3nccc3C)nc2C1 ZINC000019238460 558857502 /nfs/dbraw/zinc/85/75/02/558857502.db2.gz AZOPQNUONQWOIM-GOSISDBHSA-N -1 3 412.494 1.323 40 0 HDABHM O=C(Cc1ccccn1)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369396 558877950 /nfs/dbraw/zinc/87/79/50/558877950.db2.gz QKSAGFGSGFENCW-FQEVSTJZSA-N -1 3 419.485 1.644 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019520441 558901506 /nfs/dbraw/zinc/90/15/06/558901506.db2.gz IIOJOQAABIKJNV-INIZCTEOSA-N -1 3 408.524 1.331 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(C(=O)C4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019572669 558930953 /nfs/dbraw/zinc/93/09/53/558930953.db2.gz UXJARQFOTFOVDI-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM CN1CCc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)[n-]c(=O)c2C1 ZINC000019590269 558940926 /nfs/dbraw/zinc/94/09/26/558940926.db2.gz HUPLNJSCWWRAJN-HNNXBMFYSA-N -1 3 410.474 1.961 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C(C)C)C3)cc(=O)[n-]2)CC1 ZINC000072399225 558976905 /nfs/dbraw/zinc/97/69/05/558976905.db2.gz MRUQFPMWBSHMAB-MRXNPFEDSA-N -1 3 404.511 1.484 40 0 HDABHM CCOC(=O)CSc1nnc(NC(=O)CSc2nc(C)cc(=O)[n-]2)s1 ZINC000104556249 559161242 /nfs/dbraw/zinc/16/12/42/559161242.db2.gz KVUOLHGKKAHVGW-UHFFFAOYSA-N -1 3 401.495 1.728 40 0 HDABHM C[C@@H]1CCCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)C1 ZINC000224683480 568592172 /nfs/dbraw/zinc/59/21/72/568592172.db2.gz GGAKVSMAALRZFG-GFCCVEGCSA-N -1 3 403.574 1.923 40 0 HDABHM CN1CCN(c2ncc3c(n2)[C@]2(CCN(Cc4ccc([O-])c(F)c4)C2)COC3)CC1 ZINC000248158936 568747853 /nfs/dbraw/zinc/74/78/53/568747853.db2.gz WPMXHHFZCAZWQY-QFIPXVFZSA-N -1 3 413.497 1.747 40 0 HDABHM Cc1nc(C)c(CC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCCC[C@H]43)CC2)c(=O)[n-]1 ZINC000257208551 568778699 /nfs/dbraw/zinc/77/86/99/568778699.db2.gz BMPRTHNUAGNWBQ-FNHZYXHNSA-N -1 3 403.483 1.014 40 0 HDABHM CC(=O)Nc1ccc(C(=O)NCC[C@@]23CCCC[C@@H]2c2c([nH]c(=O)[n-]c2=O)O3)cn1 ZINC000257210132 568779193 /nfs/dbraw/zinc/77/91/93/568779193.db2.gz BTHJWKBALCWSTR-XCLFUZPHSA-N -1 3 413.434 1.850 40 0 HDABHM O=S(=O)(c1ccc(F)cc1)N1CCO[C@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257292946 568802437 /nfs/dbraw/zinc/80/24/37/568802437.db2.gz QNODXQCQJPOJON-INIZCTEOSA-N -1 3 416.438 1.912 40 0 HDABHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCN1CCOCC1 ZINC000408587758 557491172 /nfs/dbraw/zinc/49/11/72/557491172.db2.gz CCKGSALONJRXSN-LBPRGKRZSA-N -1 3 424.350 1.499 40 0 HDABHM S=C(NN=c1nc(N2CCCCC2)nc(N2CCOCC2)[n-]1)NC1CCCCC1 ZINC000408724346 557775586 /nfs/dbraw/zinc/77/55/86/557775586.db2.gz BUXSCRYISYJBKG-UHFFFAOYSA-N -1 3 420.587 1.822 40 0 HDABHM S=C(NN=c1nc(N2CCCC2)nc(N2CCOCC2)[n-]1)NC1CCCCC1 ZINC000408724354 557775756 /nfs/dbraw/zinc/77/57/56/557775756.db2.gz CMIXFIZNLGIEKC-UHFFFAOYSA-N -1 3 406.560 1.432 40 0 HDABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818979 558289018 /nfs/dbraw/zinc/28/90/18/558289018.db2.gz CYXQQNMVEMSYPX-HNNXBMFYSA-N -1 3 424.461 1.783 40 0 HDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCCO ZINC000020009387 558319018 /nfs/dbraw/zinc/31/90/18/558319018.db2.gz QCPSWUBQGVMDNU-OAHLLOKOSA-N -1 3 412.895 1.347 40 0 HDABHM Cc1ccc2cc(C)c3nn(CCNC(=O)Cc4c(C)nc(C)[n-]c4=O)c(=O)n3c2c1 ZINC000012146438 558337914 /nfs/dbraw/zinc/33/79/14/558337914.db2.gz ZEBPTFDABMWDOX-UHFFFAOYSA-N -1 3 420.473 1.737 40 0 HDABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccc(N3CCCCS3(=O)=O)c1)CC2 ZINC000019286415 558860329 /nfs/dbraw/zinc/86/03/29/558860329.db2.gz KEGZRKBMSYVWJR-UHFFFAOYSA-N -1 3 416.503 1.249 40 0 HDABHM O=C(Cc1ccc(F)cc1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019333162 558868975 /nfs/dbraw/zinc/86/89/75/558868975.db2.gz NGOZVIJCRFHVBP-INIZCTEOSA-N -1 3 424.476 1.762 40 0 HDABHM O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402472 558884004 /nfs/dbraw/zinc/88/40/04/558884004.db2.gz YFNSCDXKCMXZBS-CZUORRHYSA-N -1 3 402.476 1.320 40 0 HDABHM COCCC(=O)N1CCC(c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)C)CC4)CC1 ZINC000019448147 558887178 /nfs/dbraw/zinc/88/71/78/558887178.db2.gz WIYREMXYAPNAHZ-UHFFFAOYSA-N -1 3 401.511 1.944 40 0 HDABHM C[C@@H](NC(=O)c1cnc2ccccn2c1=O)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019497021 558895904 /nfs/dbraw/zinc/89/59/04/558895904.db2.gz OYBOZDNGDUIKHC-CQSZACIVSA-N -1 3 408.462 1.505 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)CCC4CCCC4)C3)[n-]c(=O)c2C1 ZINC000019572774 558930943 /nfs/dbraw/zinc/93/09/43/558930943.db2.gz IYTZVZBIBZLMNF-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM CC(C)OC(=O)[C@@H]1CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)[C@@H]1c1ccc(F)cc1 ZINC000072342748 558940657 /nfs/dbraw/zinc/94/06/57/558940657.db2.gz OAZKCEAZNFSOQN-HLLBOEOZSA-N -1 3 405.426 1.655 40 0 HDABHM CCc1nc2ccccc2n1CC(=O)N1CCc2c(=O)[n-]c(N3CCOCC3)nc2C1 ZINC000072346912 558943552 /nfs/dbraw/zinc/94/35/52/558943552.db2.gz DWZOXCDRWABTSY-UHFFFAOYSA-N -1 3 422.489 1.104 40 0 HDABHM COCCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)C(C)C)C3)cc(=O)[n-]2)CC1 ZINC000072399242 558976774 /nfs/dbraw/zinc/97/67/74/558976774.db2.gz BSFHEIUCSZZVBJ-KRWDZBQOSA-N -1 3 418.538 1.874 40 0 HDABHM Cc1cnc(CNC(=O)c2cn3c(n2)[C@@H](C)N(C(=O)c2cccc([O-])c2)CC3)cn1 ZINC000585096439 559023484 /nfs/dbraw/zinc/02/34/84/559023484.db2.gz NSNIFQGOCNUZIK-CQSZACIVSA-N -1 3 406.446 1.834 40 0 HDABHM CCN1C(=O)[C@]2(CCCN(C(=O)[C@@H](N)CCC(=O)[O-])C2)C[C@@H](O)[C@@H]1c1ccccc1 ZINC000585285252 559121580 /nfs/dbraw/zinc/12/15/80/559121580.db2.gz NRRIQHUJYYSCFI-WCIYBSDLSA-N -1 3 417.506 1.142 40 0 HDABHM CN1CCC(N2CCC[C@H]2c2nc(-c3ccnc([N-]S(C)(=O)=O)c3)no2)CC1 ZINC000035425573 560080732 /nfs/dbraw/zinc/08/07/32/560080732.db2.gz BRIZWOUGWLQZHJ-HNNXBMFYSA-N -1 3 406.512 1.734 40 0 biogenic,in-vitro HDABHM O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(Cc2c[nH]c(=O)[n-]c2=O)CC1 ZINC000223809484 568559608 /nfs/dbraw/zinc/55/96/08/568559608.db2.gz UOTKHGVTDQASER-UHFFFAOYSA-N -1 3 415.837 1.330 40 0 HDABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)c1ccc(OC)c(OC)c1 ZINC000224235095 568574691 /nfs/dbraw/zinc/57/46/91/568574691.db2.gz NRGUPRZFITXECO-LLVKDONJSA-N -1 3 400.482 1.943 40 0 HDABHM O=C(c1cc(=O)[n-]c(-c2ccccc2)n1)N1CCC[C@](O)(CN2CCOCC2)CC1 ZINC000257237867 568786914 /nfs/dbraw/zinc/78/69/14/568786914.db2.gz HIOHKXPWVAENMM-JOCHJYFZSA-N -1 3 412.490 1.539 40 0 HDABHM COC(=O)[C@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000101622923 569014401 /nfs/dbraw/zinc/01/44/01/569014401.db2.gz CWSJIUNCBPTRRM-OAVHHTNSSA-N -1 3 411.332 1.850 40 0 HDABHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000012973593 569041833 /nfs/dbraw/zinc/04/18/33/569041833.db2.gz MIQDDPHJIDXTQY-KCQAQPDRSA-N -1 3 404.529 1.862 40 0 HDABHM COC(=O)c1cc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc(C(=O)OC)c1 ZINC000011610180 569344580 /nfs/dbraw/zinc/34/45/80/569344580.db2.gz XEEGZNAKTJYWKV-UHFFFAOYSA-N -1 3 406.416 1.884 40 0 HDABHM CCCS(=O)(=O)[N-][C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(OC)cc3)CO[C@H]12 ZINC000004235643 291192498 /nfs/dbraw/zinc/19/24/98/291192498.db2.gz UZMUQMPKEJLOOU-ZJIFWQFVSA-N -1 3 400.453 1.108 40 0 biogenic,in-vitro HDABHM O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H]([N-]S(=O)(=O)c3cccs3)CO[C@H]12 ZINC000004222825 291200618 /nfs/dbraw/zinc/20/06/18/291200618.db2.gz VDSQQXCEQQQBQL-SJXGUFTOSA-N -1 3 410.473 1.810 40 0 biogenic,in-vitro HDABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccc(N3CCCCS3(=O)=O)c1)C2 ZINC000012143193 132354944 /nfs/dbraw/zinc/35/49/44/132354944.db2.gz MYYAESRIYLJFHU-UHFFFAOYSA-N -1 3 402.476 1.207 40 0 HDABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCO)cc2)cc1Cl ZINC000408555314 557446990 /nfs/dbraw/zinc/44/69/90/557446990.db2.gz WLRJGMBIMOBBOJ-UHFFFAOYSA-N -1 3 414.867 1.637 40 0 HDABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCO)c(Cl)c2)cc1 ZINC000408636132 557611005 /nfs/dbraw/zinc/61/10/05/557611005.db2.gz LMKNBCXVDHTHGG-UHFFFAOYSA-N -1 3 414.867 1.637 40 0 HDABHM Nn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)nnc1-c1ccncc1 ZINC000009695099 557848517 /nfs/dbraw/zinc/84/85/17/557848517.db2.gz RERBDIZEKGREFO-UHFFFAOYSA-N -1 3 409.431 1.058 40 0 HDABHM O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCc2c(=O)[n-]cnc2C1 ZINC000012155762 558340293 /nfs/dbraw/zinc/34/02/93/558340293.db2.gz BJKDRXHITAKFOP-UHFFFAOYSA-N -1 3 404.352 1.907 40 0 HDABHM COc1cccc(OC)c1OCC(=O)N1CC[C@@H](c2cc(=O)[n-]c(N(C)C)n2)C1 ZINC000012406538 558398209 /nfs/dbraw/zinc/39/82/09/558398209.db2.gz XGKMPBHJRPNCMN-CYBMUJFWSA-N -1 3 402.451 1.660 40 0 HDABHM NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000016490274 558794536 /nfs/dbraw/zinc/79/45/36/558794536.db2.gz DUQSVEHPCWQWKP-UHFFFAOYSA-N -1 3 417.487 1.590 40 0 HDABHM CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)C)CC4)C1 ZINC000019520306 558901277 /nfs/dbraw/zinc/90/12/77/558901277.db2.gz QFKWEVPUPMAWFD-AWEZNQCLSA-N -1 3 407.540 1.731 40 0 HDABHM CCn1cc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)cn1 ZINC000019524872 558906149 /nfs/dbraw/zinc/90/61/49/558906149.db2.gz NKZMIAMHMXPIFW-SFHVURJKSA-N -1 3 424.505 1.648 40 0 HDABHM COc1ccccc1N1C[C@@H](c2cc(=O)[n-]c(NCCN3CCOCC3)n2)CC1=O ZINC000019571085 558929708 /nfs/dbraw/zinc/92/97/08/558929708.db2.gz JXHWGFXDCGZZDW-HNNXBMFYSA-N -1 3 413.478 1.043 40 0 HDABHM CS(=O)(=O)N1CCC[C@@H](c2nc3c(c(=O)[n-]2)CN(Cc2cccs2)CC3)C1 ZINC000019572364 558930427 /nfs/dbraw/zinc/93/04/27/558930427.db2.gz JTVMJKWWMBCHFW-CYBMUJFWSA-N -1 3 408.549 1.941 40 0 HDABHM Cn1nccc1C(=O)C1CCN(C(=O)CCC[N-]S(=O)(=O)c2cccs2)CC1 ZINC000072337597 558937756 /nfs/dbraw/zinc/93/77/56/558937756.db2.gz PFUGHBACHMATLA-UHFFFAOYSA-N -1 3 424.548 1.662 40 0 HDABHM C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cccc4nccnc24)C3)C[C@H](C)O1 ZINC000072347298 558944171 /nfs/dbraw/zinc/94/41/71/558944171.db2.gz JJVKGAIXXXFJMT-GASCZTMLSA-N -1 3 406.490 1.885 40 0 HDABHM COc1cc(OC)c(OC)cc1CN1CCc2nc(N3CCCC3)[n-]c(=O)c2CC1 ZINC000019595006 558945912 /nfs/dbraw/zinc/94/59/12/558945912.db2.gz LLVGEIPTOCYCDN-UHFFFAOYSA-N -1 3 414.506 1.997 40 0 HDABHM CCc1cc(C(=O)N[C@H](CC)c2c(C)nn(CC)c2C)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019663533 558954397 /nfs/dbraw/zinc/95/43/97/558954397.db2.gz OALSTOOUSLIWBM-OAHLLOKOSA-N -1 3 412.494 1.899 40 0 HDABHM Cc1cc(C(=O)N[C@H](C)Cc2cn(C)c3ccc(F)cc23)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019716263 558977923 /nfs/dbraw/zinc/97/79/23/558977923.db2.gz QIYRKHAMQUHTRD-LLVKDONJSA-N -1 3 423.448 1.922 40 0 HDABHM Cc1cc(C(=O)NCCc2cn(C)c3ccc(F)cc23)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019716321 558978079 /nfs/dbraw/zinc/97/80/79/558978079.db2.gz GFZDTKOIIHSQRZ-UHFFFAOYSA-N -1 3 409.421 1.534 40 0 HDABHM Cc1cccc(COC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc([O-])c2)C3)n1 ZINC000306132936 568894969 /nfs/dbraw/zinc/89/49/69/568894969.db2.gz LWWICQSNOFDWGY-KRWDZBQOSA-N -1 3 416.499 1.942 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)c(C)c1 ZINC000575425576 569026894 /nfs/dbraw/zinc/02/68/94/569026894.db2.gz SUJKHZLEWQRKBK-IRXDYDNUSA-N -1 3 410.517 1.674 40 0 HDABHM CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3cnc4c3nc[n-]c4=O)[C@H]2O1 ZINC000103133240 291192025 /nfs/dbraw/zinc/19/20/25/291192025.db2.gz KOXVVHBLTCPKDL-OGIUKLMXSA-N -1 3 412.402 1.806 40 0 biogenic,in-vitro HDABHM O=S(=O)([N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccn2)nn1)c1cccs1 ZINC000005396107 291201875 /nfs/dbraw/zinc/20/18/75/291201875.db2.gz PVFFGMCXSOHZKX-XJNFMUPTSA-N -1 3 419.488 1.087 40 0 biogenic,in-vitro HDABHM Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)c(=O)[n-]1 ZINC000012085014 558320981 /nfs/dbraw/zinc/32/09/81/558320981.db2.gz UJKMHBLXEOTOLJ-CQSZACIVSA-N -1 3 410.434 1.445 40 0 HDABHM Cc1c([C@@H]2C[C@@H](C(=O)Nc3cc(Cl)ccc3[O-])N(C)S(=O)(=O)N2)cnn1C ZINC000012130882 558332548 /nfs/dbraw/zinc/33/25/48/558332548.db2.gz QZQQLUSQGDISIK-JSGCOSHPSA-N -1 3 413.887 1.306 40 0 HDABHM COc1ccc(-c2ccc(SCC(=O)Nc3c[nH]c(=O)[n-]c3=O)nn2)cc1OC ZINC000035314475 558790074 /nfs/dbraw/zinc/79/00/74/558790074.db2.gz FDBYZIQZJGWMIG-UHFFFAOYSA-N -1 3 415.431 1.268 40 0 HDABHM COc1ccccc1CC(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(C)=O)C3)C1 ZINC000019019120 558837392 /nfs/dbraw/zinc/83/73/92/558837392.db2.gz BQQSWZPGNOZWAS-MRXNPFEDSA-N -1 3 410.474 1.654 40 0 HDABHM CN(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCN3C(=O)C(C)(C)C)[n-]c2=O)C1 ZINC000019081356 558839591 /nfs/dbraw/zinc/83/95/91/558839591.db2.gz PKYBQGKUSIIHOB-CQSZACIVSA-N -1 3 411.528 1.056 40 0 HDABHM O=C(c1cccnc1)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)C3CC3)nc2C1 ZINC000019337733 558870642 /nfs/dbraw/zinc/87/06/42/558870642.db2.gz CKRIIUPDIIPQOL-GOSISDBHSA-N -1 3 407.474 1.827 40 0 HDABHM COc1ccc(CN2CCc3nc([C@H]4CCN(S(C)(=O)=O)C4)[n-]c(=O)c3C2)cc1 ZINC000019555575 558918516 /nfs/dbraw/zinc/91/85/16/558918516.db2.gz DUPIXVLEBCZCQM-HNNXBMFYSA-N -1 3 418.519 1.498 40 0 HDABHM COc1ccc(OC)c(CN2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1 ZINC000072347260 558943871 /nfs/dbraw/zinc/94/38/71/558943871.db2.gz SCOGHUZTZNZGLT-GASCZTMLSA-N -1 3 414.506 1.959 40 0 HDABHM CCc1cc(C(=O)NCCc2cn(C)c3ccc(F)cc23)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714509 558974570 /nfs/dbraw/zinc/97/45/70/558974570.db2.gz ZKYJTFYZWROEMC-UHFFFAOYSA-N -1 3 423.448 1.788 40 0 HDABHM COc1nn(Cc2cc(=O)[n-]c(NCCc3ccccn3)n2)c(=O)c2ccccc21 ZINC000019717532 558980290 /nfs/dbraw/zinc/98/02/90/558980290.db2.gz NMTUPHXWMYXPIE-UHFFFAOYSA-N -1 3 404.430 1.586 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)CN(CC1CC1)[C@H](C(=O)N1CCCCO1)CO2 ZINC000575406660 560547562 /nfs/dbraw/zinc/54/75/62/560547562.db2.gz ZPKVFEUSGMZUTG-IBGZPJMESA-N -1 3 415.490 1.252 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)CN(CC1CC1)[C@@H](C(=O)N1CCCCO1)CO2 ZINC000575406663 560547574 /nfs/dbraw/zinc/54/75/74/560547574.db2.gz ZPKVFEUSGMZUTG-LJQANCHMSA-N -1 3 415.490 1.252 40 0 HDABHM COCC(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000005701560 560627387 /nfs/dbraw/zinc/62/73/87/560627387.db2.gz ZWIZVLBPJCZYRB-UHFFFAOYSA-N -1 3 416.869 1.981 40 0 HDABHM CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C1 ZINC000226048459 568691893 /nfs/dbraw/zinc/69/18/93/568691893.db2.gz CRECDTHPXSKVOK-OAHLLOKOSA-N -1 3 404.492 1.746 40 0 HDABHM COC(=O)[C@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000101622921 569014341 /nfs/dbraw/zinc/01/43/41/569014341.db2.gz CWSJIUNCBPTRRM-FTLABTOESA-N -1 3 411.332 1.850 40 0 HDABHM COC(=O)[C@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000101622921 569014342 /nfs/dbraw/zinc/01/43/42/569014342.db2.gz CWSJIUNCBPTRRM-FTLABTOESA-N -1 3 411.332 1.850 40 0 HDABHM Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(Cl)ccc3[O-])=C2)cnn1C ZINC000012155076 558339901 /nfs/dbraw/zinc/33/99/01/558339901.db2.gz MVWIRAVDGONCRN-UHFFFAOYSA-N -1 3 409.855 1.589 40 0 HDABHM Nn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000020522267 558383754 /nfs/dbraw/zinc/38/37/54/558383754.db2.gz UVYACRLWWYDBAQ-UHFFFAOYSA-N -1 3 422.470 1.392 40 0 HDABHM CN(C)c1nc([C@H]2CCN(C(=O)CS(=O)(=O)c3ccc(F)cc3)C2)cc(=O)[n-]1 ZINC000012367464 558388772 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568786469 /nfs/dbraw/zinc/78/64/69/568786469.db2.gz HBNAARFASJQRFE-XJKCOSOUSA-N -1 3 415.284 1.117 40 0 HDABHM Cc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc([O-])c2)C3)n1 ZINC000306140095 568901935 /nfs/dbraw/zinc/90/19/35/568901935.db2.gz UJVFIOMIENWRNS-HNNXBMFYSA-N -1 3 403.460 1.199 40 0 HDABHM COC(=O)[C@@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000018066374 569383545 /nfs/dbraw/zinc/38/35/45/569383545.db2.gz CWSJIUNCBPTRRM-IUUKEHGRSA-N -1 3 411.332 1.850 40 0 HDABHM COC(=O)[C@@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000018066374 569383546 /nfs/dbraw/zinc/38/35/46/569383546.db2.gz CWSJIUNCBPTRRM-IUUKEHGRSA-N -1 3 411.332 1.850 40 0 HDABHM C[C@H](NC(=O)c1cnc2ccccn2c1=O)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019497022 132467496 /nfs/dbraw/zinc/46/74/96/132467496.db2.gz OYBOZDNGDUIKHC-AWEZNQCLSA-N -1 3 408.462 1.505 40 0 HDABHM Cn1c2cc([N-]S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408534333 557320792 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FBMPLZTYFHEQRG-KRWDZBQOSA-N -1 3 424.436 1.249 40 0 HDABHM O=C(c1cccnc1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(Cc2cccnc2)C3)C1 ZINC000019339589 558871089 /nfs/dbraw/zinc/87/10/89/558871089.db2.gz NVJQDHHQRIWVOO-GOSISDBHSA-N -1 3 416.485 1.748 40 0 HDABHM O=C(c1cc[nH]n1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2 ZINC000019342812 558872138 /nfs/dbraw/zinc/87/21/38/558872138.db2.gz BHVLPOHREICTPE-OAHLLOKOSA-N -1 3 424.486 1.730 40 0 HDABHM O=C(c1ccn[nH]1)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2 ZINC000019342812 558872140 /nfs/dbraw/zinc/87/21/40/558872140.db2.gz BHVLPOHREICTPE-OAHLLOKOSA-N -1 3 424.486 1.730 40 0 HDABHM O=C(Cc1ccccn1)N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019369394 558877925 /nfs/dbraw/zinc/87/79/25/558877925.db2.gz QKSAGFGSGFENCW-HXUWFJFHSA-N -1 3 419.485 1.644 40 0 HDABHM O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402466 558883786 /nfs/dbraw/zinc/88/37/86/558883786.db2.gz YFNSCDXKCMXZBS-XJKSGUPXSA-N -1 3 402.476 1.320 40 0 HDABHM O=C([C@@H]1CCCO1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(Cc1ccncc1)C2 ZINC000019405345 558884700 /nfs/dbraw/zinc/88/47/00/558884700.db2.gz XGDKWXQCTSBJTQ-PMACEKPBSA-N -1 3 423.517 1.956 40 0 HDABHM CC(C)[C@@H](NC(=O)c1cccc(F)c1F)c1cc(=O)[n-]c(N2CCN(C)CC2)n1 ZINC000019445531 558885804 /nfs/dbraw/zinc/88/58/04/558885804.db2.gz YINVGOSADVQFAU-GOSISDBHSA-N -1 3 405.449 1.927 40 0 HDABHM COc1ncc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CN(C(C)C)CC3)cn1 ZINC000019448192 558887210 /nfs/dbraw/zinc/88/72/10/558887210.db2.gz DXZGIZNCDAZNTI-QGZVFWFLSA-N -1 3 412.494 1.702 40 0 HDABHM CCn1cc(C(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CCC3)C4)C2)cn1 ZINC000019524856 558906167 /nfs/dbraw/zinc/90/61/67/558906167.db2.gz JIANICHXASUSKQ-HNNXBMFYSA-N -1 3 424.505 1.301 40 0 HDABHM COc1ccc(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)c(OC)c1 ZINC000019552493 558916068 /nfs/dbraw/zinc/91/60/68/558916068.db2.gz VPNGVUJLABPXAI-UHFFFAOYSA-N -1 3 400.479 1.637 40 0 HDABHM CS(=O)(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(Cc1ccccc1F)CC2 ZINC000019572393 558930612 /nfs/dbraw/zinc/93/06/12/558930612.db2.gz AVWNRUWFBSYCRZ-KRWDZBQOSA-N -1 3 406.483 1.976 40 0 HDABHM COc1ccc(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c(OC)c1 ZINC000072347243 558943934 /nfs/dbraw/zinc/94/39/34/558943934.db2.gz HGMXCAOEUFYHJO-GJZGRUSLSA-N -1 3 414.506 1.959 40 0 HDABHM COc1ccc(OC)c(CN2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)c1 ZINC000072347262 558944131 /nfs/dbraw/zinc/94/41/31/558944131.db2.gz SCOGHUZTZNZGLT-HUUCEWRRSA-N -1 3 414.506 1.959 40 0 HDABHM CN1CCc2nc([C@H]3CCCN(C(=O)[C@H]4OCCc5ccccc54)C3)[n-]c(=O)c2C1 ZINC000072398723 558976302 /nfs/dbraw/zinc/97/63/02/558976302.db2.gz QJEWPPIFDZATIQ-JXFKEZNVSA-N -1 3 408.502 1.778 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@H]4C[C@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000072399236 558976836 /nfs/dbraw/zinc/97/68/36/558976836.db2.gz VPTSBIGKGPXJJT-PVAVHDDUSA-N -1 3 416.522 1.484 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C4CCC4)C3)cc(=O)[n-]2)CC1 ZINC000072399230 558976912 /nfs/dbraw/zinc/97/69/12/558976912.db2.gz RZJIUXIMFAOPDW-QGZVFWFLSA-N -1 3 416.522 1.628 40 0 HDABHM CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](N)CC(C)C)CC1)C(=O)[O-] ZINC000100776894 560726430 /nfs/dbraw/zinc/72/64/30/560726430.db2.gz PMYVNNMQSPYTPN-XUWVNRHRSA-N -1 3 401.573 1.605 40 0 HDABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000100777709 560726444 /nfs/dbraw/zinc/72/64/44/560726444.db2.gz FNIBUGJJOGLUIA-XOYOTBSWSA-N -1 3 421.563 1.932 40 0 HDABHM C[C@@H]1CCc2c(sc3[nH]c(SCC(=O)Nc4c[nH]c(=O)[n-]c4=O)nc(=O)c23)C1 ZINC000012494170 560781234 /nfs/dbraw/zinc/78/12/34/560781234.db2.gz XQJVKMSCHHFSBY-SSDOTTSWSA-N -1 3 419.488 1.217 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c(C)c1 ZINC000575425575 569026887 /nfs/dbraw/zinc/02/68/87/569026887.db2.gz SUJKHZLEWQRKBK-IAGOWNOFSA-N -1 3 410.517 1.674 40 0 HDABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 ZINC000575426586 569027198 /nfs/dbraw/zinc/02/71/98/569027198.db2.gz WMTUTKUCYOWWFJ-DLBZAZTESA-N -1 3 412.489 1.066 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@H]3CCCO3)[n-]c2=O)C1 ZINC000253489673 569317802 /nfs/dbraw/zinc/31/78/02/569317802.db2.gz FZOMBRIVHPOZJK-JKSUJKDBSA-N -1 3 424.523 1.123 40 0 HDABHM O=C1Nc2cc(Cl)ccc2C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cccs3)[C@@H]12 ZINC000008296782 291201235 /nfs/dbraw/zinc/20/12/35/291201235.db2.gz PEVQLHZBGFVYBE-FZMZJTMJSA-N -1 3 411.892 1.915 40 0 biogenic,in-vitro HDABHM O=C(N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1)c1ccccn1 ZINC000019400302 132467229 /nfs/dbraw/zinc/46/72/29/132467229.db2.gz XSLSGBZZFYAUFN-LJQANCHMSA-N -1 3 423.448 1.854 40 0 HDABHM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)c1 ZINC000408607783 557520295 /nfs/dbraw/zinc/52/02/95/557520295.db2.gz QKYZRXOZGMRAOS-UHFFFAOYSA-N -1 3 419.503 1.649 40 0 HDABHM CCN(CC)c1nc(N(CC)CC)[n-]c(=NNS(=O)(=O)c2ccc(N)cc2)n1 ZINC000008652580 557798642 /nfs/dbraw/zinc/79/86/42/557798642.db2.gz GWEYOSOXSHURPB-UHFFFAOYSA-N -1 3 408.532 1.452 40 0 HDABHM Cc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1C ZINC000013510275 558535360 /nfs/dbraw/zinc/53/53/60/558535360.db2.gz NDNBZCKXIRZYPG-UHFFFAOYSA-N -1 3 423.458 1.540 40 0 HDABHM COc1cccc(CC(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(C)=O)C4)C2)c1 ZINC000019019103 558837473 /nfs/dbraw/zinc/83/74/73/558837473.db2.gz LMDRVCZTEQBOQG-MRXNPFEDSA-N -1 3 410.474 1.654 40 0 HDABHM O=C(c1cccc(F)c1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019293501 558865375 /nfs/dbraw/zinc/86/53/75/558865375.db2.gz JPTYDWXGBOUQAZ-OAHLLOKOSA-N -1 3 410.449 1.833 40 0 HDABHM O=C(Cc1cccs1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019343128 558872303 /nfs/dbraw/zinc/87/23/03/558872303.db2.gz FHQXENCLOZNXQC-CQSZACIVSA-N -1 3 412.515 1.685 40 0 HDABHM CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(C)C)CC4)C1 ZINC000019520305 558901312 /nfs/dbraw/zinc/90/13/12/558901312.db2.gz QFKWEVPUPMAWFD-CQSZACIVSA-N -1 3 407.540 1.731 40 0 HDABHM COc1cc(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)ccc1O ZINC000019550062 558914935 /nfs/dbraw/zinc/91/49/35/558914935.db2.gz LHFIOAXBEUXHOO-INIZCTEOSA-N -1 3 400.479 1.700 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)CC4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019572768 558930951 /nfs/dbraw/zinc/93/09/51/558930951.db2.gz FTXOXWDNEZAGKS-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCN(C(=O)C4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019572672 558930959 /nfs/dbraw/zinc/93/09/59/558930959.db2.gz UXJARQFOTFOVDI-HNNXBMFYSA-N -1 3 422.551 1.374 40 0 HDABHM COc1ccc(C2(C(=O)N3CCC[C@@H]3Cn3nnc4c3nc(C)[n-]c4=O)CC2)cc1 ZINC000072324970 558933432 /nfs/dbraw/zinc/93/34/32/558933432.db2.gz CXZKTWVLSQLCIK-OAHLLOKOSA-N -1 3 408.462 1.967 40 0 HDABHM COc1cc(CCC(=O)N2CCC[C@H](c3nc4c(c(=O)[n-]3)CN(C)CC4)C2)on1 ZINC000019590236 558940962 /nfs/dbraw/zinc/94/09/62/558940962.db2.gz CNHDVGIOZHEYQE-ZDUSSCGKSA-N -1 3 401.467 1.506 40 0 HDABHM Cc1cnc(CNC(=O)c2cn3c(n2)[C@H](C)N(C(=O)c2cccc([O-])c2)CC3)cn1 ZINC000585096438 559023477 /nfs/dbraw/zinc/02/34/77/559023477.db2.gz NSNIFQGOCNUZIK-AWEZNQCLSA-N -1 3 406.446 1.834 40 0 HDABHM COc1ccc(CCn2c(=O)[nH]c(C(=O)[O-])c(CN3CCCCC3)c2=O)cc1OC ZINC000222656035 568522392 /nfs/dbraw/zinc/52/23/92/568522392.db2.gz WPXBXFCWTBWVDS-UHFFFAOYSA-N -1 3 417.462 1.481 40 0 HDABHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1N1C(=O)CCC1=O ZINC000224950409 568605479 /nfs/dbraw/zinc/60/54/79/568605479.db2.gz QRCIZNNZVQBUQY-UHFFFAOYSA-N -1 3 418.427 1.921 40 0 HDABHM CC(=O)NC1(CC(=O)N2CCC3(Cc4c([nH]c(=O)[n-]c4=O)O3)CC2)CCCCC1 ZINC000257248598 568789856 /nfs/dbraw/zinc/78/98/56/568789856.db2.gz JEJGSUOVOSZCEY-UHFFFAOYSA-N -1 3 404.467 1.413 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1ccc(Cl)cc1 ZINC000575425239 569026669 /nfs/dbraw/zinc/02/66/69/569026669.db2.gz RSJMBDNVFCUKSH-HOTGVXAUSA-N -1 3 416.908 1.711 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1ccc(F)cc1 ZINC000575425348 569026866 /nfs/dbraw/zinc/02/68/66/569026866.db2.gz YGLFMDPIORTEPP-CVEARBPZSA-N -1 3 400.453 1.196 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000072399237 522737873 /nfs/dbraw/zinc/73/78/73/522737873.db2.gz VPTSBIGKGPXJJT-HYVNUMGLSA-N -1 3 416.522 1.484 40 0 HDABHM [NH3+]CCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000003873147 557501832 /nfs/dbraw/zinc/50/18/32/557501832.db2.gz RLAWWYSOJDYHDC-KZNAEPCWSA-N -1 3 405.495 1.235 40 0 HDABHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCN1CCOCC1 ZINC000408596320 557514222 /nfs/dbraw/zinc/51/42/22/557514222.db2.gz UFNRTUZRGIUBRE-NSHDSACASA-N -1 3 410.323 1.109 40 0 HDABHM CCOC(=O)CCc1c(C)nc(N2CCN(c3ccccc3OC)CC2)[n-]c1=O ZINC000013611432 558548526 /nfs/dbraw/zinc/54/85/26/558548526.db2.gz BEKCXSOXGIFSCI-UHFFFAOYSA-N -1 3 400.479 1.909 40 0 HDABHM Cc1ccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)cc1 ZINC000019209285 558847930 /nfs/dbraw/zinc/84/79/30/558847930.db2.gz RASIFDGQDQWKAL-SFHVURJKSA-N -1 3 420.513 1.932 40 0 HDABHM O=C(c1cccnc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)C1CC1)C2 ZINC000019337571 558870621 /nfs/dbraw/zinc/87/06/21/558870621.db2.gz UTLTUBUOCYFUTQ-SFHVURJKSA-N -1 3 407.474 1.827 40 0 HDABHM C[C@@H](NC(=O)Cc1ccc2c(c1)CCCO2)c1cc(=O)[n-]c(N2CCN(C)CC2)n1 ZINC000019458367 558892528 /nfs/dbraw/zinc/89/25/28/558892528.db2.gz HXPLGPAUHWXWBG-OAHLLOKOSA-N -1 3 411.506 1.267 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCCC3)[n-]c2=O)C1 ZINC000019520445 558901499 /nfs/dbraw/zinc/90/14/99/558901499.db2.gz BVEAOZKNSCZJJX-KRWDZBQOSA-N -1 3 422.551 1.722 40 0 HDABHM COc1ccc(CN2CCc3nc([C@@H]4CCN(S(C)(=O)=O)C4)[n-]c(=O)c3C2)cc1 ZINC000019555572 558918466 /nfs/dbraw/zinc/91/84/66/558918466.db2.gz DUPIXVLEBCZCQM-OAHLLOKOSA-N -1 3 418.519 1.498 40 0 HDABHM Cc1ccccc1N1C[C@H](C(=O)N2[C@@H]3CC[C@H]2Cc2c(nc(C)[n-]c2=O)C3)CC1=O ZINC000072373136 558960872 /nfs/dbraw/zinc/96/08/72/558960872.db2.gz HCOSGQDVFSZHCB-IXDOHACOSA-N -1 3 406.486 1.898 40 0 HDABHM NC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)[O-] ZINC000020463026 560093046 /nfs/dbraw/zinc/09/30/46/560093046.db2.gz TUZIWULMNIFUFR-BPUTZDHNSA-N -1 3 422.913 1.628 40 0 biogenic,in-vitro HDABHM COCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409201106 560692823 /nfs/dbraw/zinc/69/28/23/560692823.db2.gz LVFVVBOKKIWIBU-GHXNOFRVSA-N -1 3 400.840 1.853 40 0 HDABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 ZINC000113936148 560806393 /nfs/dbraw/zinc/80/63/93/560806393.db2.gz SYBSJEGBMZEVCD-UHFFFAOYSA-N -1 3 403.460 1.783 40 0 HDABHM COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)CC1 ZINC000111139870 560895102 /nfs/dbraw/zinc/89/51/02/560895102.db2.gz LPKLVIACAZVQNA-UHFFFAOYSA-N -1 3 401.444 1.090 40 0 HDABHM COC(=O)CSc1nnc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)s1 ZINC000223364082 568546599 /nfs/dbraw/zinc/54/65/99/568546599.db2.gz OVXDEKZMOVZEEQ-UHFFFAOYSA-N -1 3 416.506 1.735 40 0 HDABHM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCN3CCCC3)s2)cc1 ZINC000224013694 568566359 /nfs/dbraw/zinc/56/63/59/568566359.db2.gz URQYEAKUHAUIIN-UHFFFAOYSA-N -1 3 409.537 1.863 40 0 HDABHM O=S(=O)([N-]CCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1 ZINC000224341895 568578399 /nfs/dbraw/zinc/57/83/99/568578399.db2.gz MQXPIJUYTBCUFD-UHFFFAOYSA-N -1 3 416.546 1.890 40 0 HDABHM CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccccc2CN2CCCCC2)s1 ZINC000224853249 568600422 /nfs/dbraw/zinc/60/04/22/568600422.db2.gz PNXPQSXVKCJOBQ-UHFFFAOYSA-N -1 3 409.537 1.961 40 0 HDABHM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCN3CCCC3)s2)c1 ZINC000225866295 568681963 /nfs/dbraw/zinc/68/19/63/568681963.db2.gz FFIOGSHTTLCHCD-UHFFFAOYSA-N -1 3 409.537 1.863 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@@H]3C[C@H]3C)[n-]c2=O)C1 ZINC000249681577 569316881 /nfs/dbraw/zinc/31/68/81/569316881.db2.gz BQQCLFREWCQMGF-UNEWFSDZSA-N -1 3 422.551 1.988 40 0 HDABHM Cc1noc(C)c1C(=O)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccccc1 ZINC000019580202 132468090 /nfs/dbraw/zinc/46/80/90/132468090.db2.gz KFTPWVAHQZNXFZ-SFHVURJKSA-N -1 3 423.473 1.925 40 0 HDABHM Cc1nc2c(nnn2C2CCN(C(=O)CCn3nnc4ccccc43)CC2)c(=O)[n-]1 ZINC000012133652 558333331 /nfs/dbraw/zinc/33/33/31/558333331.db2.gz MRNLBOGJTQZBSJ-UHFFFAOYSA-N -1 3 407.438 1.234 40 0 HDABHM Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1C(=O)C[N-]S(=O)(=O)c1cccs1 ZINC000012155525 558340082 /nfs/dbraw/zinc/34/00/82/558340082.db2.gz KFQFKGMSWRMPSR-GXTWGEPZSA-N -1 3 417.516 1.666 40 0 HDABHM CCOc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000038828136 558815768 /nfs/dbraw/zinc/81/57/68/558815768.db2.gz WZDVLPBLOUPLTA-LBPRGKRZSA-N -1 3 413.434 1.070 40 0 HDABHM Cc1cnc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)cn1 ZINC000019238923 558857523 /nfs/dbraw/zinc/85/75/23/558857523.db2.gz NNLXWPLPALQYCB-SFHVURJKSA-N -1 3 422.489 1.530 40 0 HDABHM O=C(c1ccccc1F)N1CCc2c(=O)[n-]c([C@@H]3CCN(C(=O)C4CC4)C3)nc2C1 ZINC000019347645 558873708 /nfs/dbraw/zinc/87/37/08/558873708.db2.gz RJFLKKABUCUBTK-CQSZACIVSA-N -1 3 410.449 1.833 40 0 HDABHM O=C(Cc1ccccc1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019370100 558878100 /nfs/dbraw/zinc/87/81/00/558878100.db2.gz GIKYFKCHHHHFEA-QGZVFWFLSA-N -1 3 406.486 1.623 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)CC4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019572771 558930901 /nfs/dbraw/zinc/93/09/01/558930901.db2.gz FTXOXWDNEZAGKS-HNNXBMFYSA-N -1 3 422.551 1.374 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCCN3C(=O)Cc3ccsc3)nc2C1 ZINC000019572977 558931068 /nfs/dbraw/zinc/93/10/68/558931068.db2.gz BKGFQRCVIYJZTN-OAHLLOKOSA-N -1 3 422.532 1.055 40 0 HDABHM C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cccc4nccnc24)C3)C[C@H](C)O1 ZINC000072347299 558944190 /nfs/dbraw/zinc/94/41/90/558944190.db2.gz JJVKGAIXXXFJMT-GJZGRUSLSA-N -1 3 406.490 1.885 40 0 HDABHM Cc1nn(CCC(=O)N2CCC(c3nc4c(c(=O)[n-]3)CN(C)CC4)CC2)c(C)c1C ZINC000072398690 558976249 /nfs/dbraw/zinc/97/62/49/558976249.db2.gz QFWUFJYLHMIQLJ-UHFFFAOYSA-N -1 3 412.538 1.676 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[n-]c2=O)C1 ZINC000072399112 558976465 /nfs/dbraw/zinc/97/64/65/558976465.db2.gz BQQCLFREWCQMGF-UKPHBRMFSA-N -1 3 422.551 1.576 40 0 HDABHM Cc1cc(=O)n2nc(N3CCN(C(=O)CCc4nc5ccccc5[nH]4)CC3)[n-]c2n1 ZINC000253537674 568754321 /nfs/dbraw/zinc/75/43/21/568754321.db2.gz FUANKQZNYCDMEH-UHFFFAOYSA-N -1 3 406.450 1.296 40 0 HDABHM CN1CCN(C(=O)c2c([O-])ccc3c2O[C@@H]2C[C@H]4C[C@H](C4(C)C)[C@]2(O)[C@H]3O)CC1 ZINC000257253706 568791268 /nfs/dbraw/zinc/79/12/68/568791268.db2.gz JZYZYQQQYVMOKK-RIWTYHDTSA-N -1 3 402.491 1.371 40 0 HDABHM CN(C)CCCNc1nc(C2CC2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000328982238 571304528 /nfs/dbraw/zinc/30/45/28/571304528.db2.gz GYZHVJYJZZAYFM-UHFFFAOYSA-N -1 3 406.512 2.403 40 0 HDABHM Cc1cc(C)n(-c2cc(C(=O)NCc3cc(=O)[n-]c(N4CCOCC4)n3)ccc2C)n1 ZINC000019214737 558849773 /nfs/dbraw/zinc/84/97/73/558849773.db2.gz TZHZFHAFILBQBD-UHFFFAOYSA-N -1 3 422.489 1.647 40 0 HDABHM Cc1ccccc1N1C[C@@H](C(=O)N2[C@@H]3CC[C@H]2Cc2c(nc(C)[n-]c2=O)C3)CC1=O ZINC000019237298 558856533 /nfs/dbraw/zinc/85/65/33/558856533.db2.gz HCOSGQDVFSZHCB-YESZJQIVSA-N -1 3 406.486 1.898 40 0 HDABHM CCc1c(C)nc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)CC)CC2)[n-]c1=O ZINC000019521567 558902822 /nfs/dbraw/zinc/90/28/22/558902822.db2.gz WLZBXXBGMAQGKQ-MRXNPFEDSA-N -1 3 410.540 1.366 40 0 HDABHM COc1cc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)ccc1OCC(N)=O ZINC000019550191 558914991 /nfs/dbraw/zinc/91/49/91/558914991.db2.gz QSKXOLBHJXUDGK-UHFFFAOYSA-N -1 3 421.457 1.263 40 0 HDABHM Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])N(C)S(=O)(=O)N1 ZINC000072335117 558936232 /nfs/dbraw/zinc/93/62/32/558936232.db2.gz FWKVXQKZHGGVSU-TZMCWYRMSA-N -1 3 413.887 1.306 40 0 HDABHM CN1CCc2nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)[n-]c(=O)c2C1 ZINC000019590267 558940973 /nfs/dbraw/zinc/94/09/73/558940973.db2.gz HUPLNJSCWWRAJN-OAHLLOKOSA-N -1 3 410.474 1.961 40 0 HDABHM COCCOc1ccc(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)cc1 ZINC000019593732 558944959 /nfs/dbraw/zinc/94/49/59/558944959.db2.gz LUVQDACJHFBFCG-UHFFFAOYSA-N -1 3 414.506 1.645 40 0 HDABHM Cc1cccc(OC2CCN(C(=O)c3cc(C)nc4c3c(=O)[n-]c(=O)n4C)CC2)c1 ZINC000019662632 558953610 /nfs/dbraw/zinc/95/36/10/558953610.db2.gz QYCLOMDJINVWRN-UHFFFAOYSA-N -1 3 408.458 1.922 40 0 HDABHM O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514290163 560030308 /nfs/dbraw/zinc/03/03/08/560030308.db2.gz URJGXPLDBOYCCM-XZOQPEGZSA-N -1 3 421.541 1.933 40 0 biogenic,in-vitro HDABHM NC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000020463038 560092999 /nfs/dbraw/zinc/09/29/99/560092999.db2.gz IIPWTUBJGAIVTP-BQFCYCMXSA-N -1 3 402.495 1.971 40 0 biogenic,in-vitro HDABHM CCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000005673533 560628299 /nfs/dbraw/zinc/62/82/99/560628299.db2.gz KIMRRABNBGEERD-OAHLLOKOSA-N -1 3 416.507 1.813 40 0 HDABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000100778337 560726539 /nfs/dbraw/zinc/72/65/39/560726539.db2.gz JKVPLXFZACOARS-FZKCQIBNSA-N -1 3 401.573 1.605 40 0 HDABHM CC[C@H]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000225630995 568658444 /nfs/dbraw/zinc/65/84/44/568658444.db2.gz LRSUOTOYSZPYKE-LBPRGKRZSA-N -1 3 418.522 1.330 40 0 HDABHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 ZINC000575423284 569026397 /nfs/dbraw/zinc/02/63/97/569026397.db2.gz ZQKOEEIRRCNVJV-ROUUACIJSA-N -1 3 410.517 1.620 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1ccc(Cl)cc1 ZINC000575425238 569026659 /nfs/dbraw/zinc/02/66/59/569026659.db2.gz RSJMBDNVFCUKSH-CVEARBPZSA-N -1 3 416.908 1.711 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1)c1ccc(Cl)cc1 ZINC000575425240 569026688 /nfs/dbraw/zinc/02/66/88/569026688.db2.gz RSJMBDNVFCUKSH-HZPDHXFCSA-N -1 3 416.908 1.711 40 0 HDABHM CS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)C1 ZINC000006161926 569051921 /nfs/dbraw/zinc/05/19/21/569051921.db2.gz NAZQQIURXBTBLP-GFCCVEGCSA-N -1 3 422.898 1.768 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)[C@H]4C[C@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000253592401 569318246 /nfs/dbraw/zinc/31/82/46/569318246.db2.gz VPTSBIGKGPXJJT-OIISXLGYSA-N -1 3 416.522 1.897 40 0 HDABHM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1[O-] ZINC000214316196 569356261 /nfs/dbraw/zinc/35/62/61/569356261.db2.gz UUTIMUNQTGFYJH-MDWZMJQESA-N -1 3 412.851 1.949 40 0 HDABHM CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H]2O1 ZINC000103133248 291192212 /nfs/dbraw/zinc/19/22/12/291192212.db2.gz KOXVVHBLTCPKDL-WLLUSJSYSA-N -1 3 412.402 1.806 40 0 biogenic,in-vitro HDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCCO ZINC000020009384 558318993 /nfs/dbraw/zinc/31/89/93/558318993.db2.gz QCPSWUBQGVMDNU-HNNXBMFYSA-N -1 3 412.895 1.347 40 0 HDABHM Cc1nn(C)cc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(Cl)ccc2[O-])=C1 ZINC000012155193 558339791 /nfs/dbraw/zinc/33/97/91/558339791.db2.gz RJDJODONNYEKHH-UHFFFAOYSA-N -1 3 409.855 1.589 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@@H]4C[C@@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000019463214 558894090 /nfs/dbraw/zinc/89/40/90/558894090.db2.gz VPTSBIGKGPXJJT-BHYGNILZSA-N -1 3 416.522 1.484 40 0 HDABHM CCS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)C4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019520421 558901250 /nfs/dbraw/zinc/90/12/50/558901250.db2.gz SLEBGKKQWNATEA-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4ccc(F)cc4)C3)[n-]c(=O)c2C1 ZINC000019572720 558930912 /nfs/dbraw/zinc/93/09/12/558930912.db2.gz RXYBMGQIQMHZLQ-OAHLLOKOSA-N -1 3 420.510 1.606 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)CCC4CCCC4)C3)[n-]c2=O)C1 ZINC000019573038 558931342 /nfs/dbraw/zinc/93/13/42/558931342.db2.gz DRTQBTAYEUANGT-HNNXBMFYSA-N -1 3 422.551 1.374 40 0 HDABHM COCCOc1cccc(CN2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)c1 ZINC000019593811 558944978 /nfs/dbraw/zinc/94/49/78/558944978.db2.gz XJKJMJUYNHNJDJ-UHFFFAOYSA-N -1 3 407.474 1.853 40 0 HDABHM CCCC(=O)N1CCC(c2nc3c(c(=O)[n-]2)CN(C(=O)c2cccnc2)CC3)CC1 ZINC000072398914 558976526 /nfs/dbraw/zinc/97/65/26/558976526.db2.gz VHFNPOAVWYLXTF-UHFFFAOYSA-N -1 3 409.490 1.870 40 0 HDABHM Cn1c2[n-]c(SCCN3C(=O)c4ccccc4C3=O)nc2c(=S)n(C)c1=O ZINC000100132697 559130245 /nfs/dbraw/zinc/13/02/45/559130245.db2.gz KRVABNNUQOZRNS-UHFFFAOYSA-N -1 3 401.473 1.718 40 0 in-vitro HDABHM CCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000005673522 560628288 /nfs/dbraw/zinc/62/82/88/560628288.db2.gz KIMRRABNBGEERD-HNNXBMFYSA-N -1 3 416.507 1.813 40 0 HDABHM COCCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(C)c1 ZINC000010314583 560767410 /nfs/dbraw/zinc/76/74/10/560767410.db2.gz CJDWPDSXHQAHEE-UHFFFAOYSA-N -1 3 405.476 1.995 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1C ZINC000575423841 569026420 /nfs/dbraw/zinc/02/64/20/569026420.db2.gz RMGWONCGZBESIN-QZTJIDSGSA-N -1 3 410.517 1.674 40 0 HDABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1 ZINC000575426588 569027203 /nfs/dbraw/zinc/02/72/03/569027203.db2.gz WMTUTKUCYOWWFJ-IRXDYDNUSA-N -1 3 412.489 1.066 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[n-]c2=O)C1 ZINC000249681576 569316866 /nfs/dbraw/zinc/31/68/66/569316866.db2.gz BQQCLFREWCQMGF-KMFMINBZSA-N -1 3 422.551 1.988 40 0 HDABHM O=C(Nc1cccc2ccccc21)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000020800142 527383802 /nfs/dbraw/zinc/38/38/02/527383802.db2.gz GTGIVHNRPXMTDL-HNNXBMFYSA-N -1 3 419.441 1.824 40 0 HDABHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCN1CCOCC1 ZINC000408587754 557491010 /nfs/dbraw/zinc/49/10/10/557491010.db2.gz CCKGSALONJRXSN-GFCCVEGCSA-N -1 3 424.350 1.499 40 0 HDABHM COc1cc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)cc(OC)c1OC ZINC000012367301 558388546 /nfs/dbraw/zinc/38/85/46/558388546.db2.gz UHURAKOZAIWHRI-GFCCVEGCSA-N -1 3 402.451 1.904 40 0 HDABHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000022610498 558501970 /nfs/dbraw/zinc/50/19/70/558501970.db2.gz MBSAYMCNYRJARC-OAHLLOKOSA-N -1 3 411.462 1.794 40 0 HDABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCCN1CCOCC1 ZINC000016490351 558794623 /nfs/dbraw/zinc/79/46/23/558794623.db2.gz LWKALEKSVAYPNQ-UHFFFAOYSA-N -1 3 419.503 1.315 40 0 HDABHM O=C(Cc1cccs1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019343131 558872504 /nfs/dbraw/zinc/87/25/04/558872504.db2.gz FHQXENCLOZNXQC-AWEZNQCLSA-N -1 3 412.515 1.685 40 0 HDABHM O=C(c1ccncc1)N1CCc2c(=O)[n-]c([C@H]3CCCN3C(=O)C3CCC3)nc2C1 ZINC000019404948 558884614 /nfs/dbraw/zinc/88/46/14/558884614.db2.gz GJXSVONURLWLIC-GOSISDBHSA-N -1 3 407.474 1.827 40 0 HDABHM O=C(c1ccncc1)N1CCc2c(=O)[n-]c([C@@H]3CCCCN3C(=O)C3CC3)nc2C1 ZINC000019404915 558884648 /nfs/dbraw/zinc/88/46/48/558884648.db2.gz GAPOQJFTUJVDSM-SFHVURJKSA-N -1 3 407.474 1.827 40 0 HDABHM CCCC(=O)N1CCc2nc(C3CCN(C(=O)c4ccccn4)CC3)[n-]c(=O)c2C1 ZINC000019501618 558899788 /nfs/dbraw/zinc/89/97/88/558899788.db2.gz FXVXERVOQADRHR-UHFFFAOYSA-N -1 3 409.490 1.870 40 0 HDABHM COc1ccc(OC)c(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)c1 ZINC000019551675 558915616 /nfs/dbraw/zinc/91/56/16/558915616.db2.gz ATHIHEYIMMAPEI-UHFFFAOYSA-N -1 3 400.479 1.225 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1 ZINC000019572619 558930625 /nfs/dbraw/zinc/93/06/25/558930625.db2.gz BGDONMDHVXLJDF-QGZVFWFLSA-N -1 3 416.503 1.455 40 0 HDABHM CS(=O)(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019572410 558930707 /nfs/dbraw/zinc/93/07/07/558930707.db2.gz IPZXQQSDJQWHEW-QGZVFWFLSA-N -1 3 422.551 1.722 40 0 HDABHM CS(=O)(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2 ZINC000019572413 558930735 /nfs/dbraw/zinc/93/07/35/558930735.db2.gz IPZXQQSDJQWHEW-KRWDZBQOSA-N -1 3 422.551 1.722 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCN3C(=O)Cc3ccsc3)nc2C1 ZINC000019572974 558931088 /nfs/dbraw/zinc/93/10/88/558931088.db2.gz BKGFQRCVIYJZTN-HNNXBMFYSA-N -1 3 422.532 1.055 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)CC4CCCCC4)C3)[n-]c2=O)C1 ZINC000019573029 558931305 /nfs/dbraw/zinc/93/13/05/558931305.db2.gz JZZHKSJMPQMNAG-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM CN1C[C@@H](C(=O)N2CCC(Cc3nc(-c4ccsc4)cc(=O)[n-]3)CC2)CC1=O ZINC000019587177 558939907 /nfs/dbraw/zinc/93/99/07/558939907.db2.gz BUEDPAYOYDKLHJ-HNNXBMFYSA-N -1 3 400.504 1.758 40 0 HDABHM CC(C)OC(=O)[C@@H]1CCN(C(=O)CC[C@H]2NC(=O)[N-]C2=O)[C@@H]1c1ccc(F)cc1 ZINC000072342747 558940682 /nfs/dbraw/zinc/94/06/82/558940682.db2.gz OAZKCEAZNFSOQN-BFYDXBDKSA-N -1 3 405.426 1.655 40 0 HDABHM COc1ccc(CN2CCc3c(=O)[n-]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1CO ZINC000072347285 558944268 /nfs/dbraw/zinc/94/42/68/558944268.db2.gz CHKVKIQUPYAFCR-HUUCEWRRSA-N -1 3 414.506 1.855 40 0 HDABHM COCc1ccc(OC)c(CN2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)c1 ZINC000019594368 558945407 /nfs/dbraw/zinc/94/54/07/558945407.db2.gz JYXSKQYAUPFOBT-UHFFFAOYSA-N -1 3 407.474 1.983 40 0 HDABHM Cc1ccc([C@@]2(O)CCN(C(=O)c3cc(C(C)C)nc4c3c(=O)[n-]c(=O)n4C)C2)cc1 ZINC000019714532 558974624 /nfs/dbraw/zinc/97/46/24/558974624.db2.gz WWMIENRZLQVSFE-HSZRJFAPSA-N -1 3 422.485 1.787 40 0 HDABHM CCc1cc2c(ncn(Cc3cc(=O)[n-]c(N4C[C@@H](C)O[C@@H](C)C4)n3)c2=O)s1 ZINC000019717527 558980218 /nfs/dbraw/zinc/98/02/18/558980218.db2.gz FMMPFIPPTUJUDL-TXEJJXNPSA-N -1 3 401.492 1.766 40 0 HDABHM O=C([O-])c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(CN(CCc4ccccc4)C3)C2)c1 ZINC000514290345 560029884 /nfs/dbraw/zinc/02/98/84/560029884.db2.gz XPNDOAOTFYIVMO-DHIUTWEWSA-N -1 3 421.541 1.933 40 0 biogenic,in-vitro HDABHM O=C([O-])c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccnc4)C3)C2)c1 ZINC000514290280 560030078 /nfs/dbraw/zinc/03/00/78/560030078.db2.gz WFNVPVXVHJYFQL-LEWJYISDSA-N -1 3 408.502 1.285 40 0 biogenic,in-vitro HDABHM CC1CCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)CC1 ZINC000224660199 568591162 /nfs/dbraw/zinc/59/11/62/568591162.db2.gz SZWMYFGYPVLHHE-UHFFFAOYSA-N -1 3 403.574 1.923 40 0 HDABHM C[C@H]1CCCN(CCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)C1 ZINC000224683528 568592114 /nfs/dbraw/zinc/59/21/14/568592114.db2.gz GGAKVSMAALRZFG-LBPRGKRZSA-N -1 3 403.574 1.923 40 0 HDABHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 ZINC000575423286 569026373 /nfs/dbraw/zinc/02/63/73/569026373.db2.gz ZQKOEEIRRCNVJV-ZWKOTPCHSA-N -1 3 410.517 1.620 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1C ZINC000575423842 569026433 /nfs/dbraw/zinc/02/64/33/569026433.db2.gz RMGWONCGZBESIN-ROUUACIJSA-N -1 3 410.517 1.674 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)c(C)c1 ZINC000575425574 569026896 /nfs/dbraw/zinc/02/68/96/569026896.db2.gz SUJKHZLEWQRKBK-DLBZAZTESA-N -1 3 410.517 1.674 40 0 HDABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCO)c(C)c2)cc1 ZINC000007361904 569337340 /nfs/dbraw/zinc/33/73/40/569337340.db2.gz WBYGNLVKHUIEFT-UHFFFAOYSA-N -1 3 408.476 1.682 40 0 HDABHM CCc1nnc([N-]c2cnc([C@H]3CCCN(C(=O)/C=C/CN(C)C)C3)cn2)s1 ZINC000585292580 571310046 /nfs/dbraw/zinc/31/00/46/571310046.db2.gz OZIDVIRDBQWIBV-OWNNVSBGSA-N -1 3 401.540 2.458 40 0 HDABHM C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(C(=O)Cc2ccccc2F)C3)C[C@@H](C)O1 ZINC000072346962 525073455 /nfs/dbraw/zinc/07/34/55/525073455.db2.gz ZHMMWGGYKLBMPX-ZIAGYGMSSA-N -1 3 400.454 1.650 40 0 HDABHM N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc2ccccc2c1 ZINC000002560996 557730844 /nfs/dbraw/zinc/73/08/44/557730844.db2.gz YLDILTQDSGGAFE-ROUUACIJSA-N -1 3 409.446 1.421 40 0 HDABHM N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000002560996 557730847 /nfs/dbraw/zinc/73/08/47/557730847.db2.gz YLDILTQDSGGAFE-ROUUACIJSA-N -1 3 409.446 1.421 40 0 HDABHM NS(=O)(=O)c1ccc(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[n-]c2=O)cc1 ZINC000019937657 558312477 /nfs/dbraw/zinc/31/24/77/558312477.db2.gz JBSXPEIGVGICRG-UHFFFAOYSA-N -1 3 418.862 1.919 40 0 HDABHM CN(C)c1nc([C@H]2CCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)cc(=O)[n-]1 ZINC000012367346 558388479 /nfs/dbraw/zinc/38/84/79/558388479.db2.gz YOSPYJORQQDJRN-AWEZNQCLSA-N -1 3 404.492 1.210 40 0 HDABHM CC(=O)NCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(Cc1ccncc1)C2 ZINC000019021360 558837871 /nfs/dbraw/zinc/83/78/71/558837871.db2.gz KPTTZFCGXPPZRH-LJQANCHMSA-N -1 3 424.505 1.325 40 0 HDABHM Cc1nc2ccccc2c(=O)n1Cc1cc(=O)[n-]c(N(C)CCc2ccccn2)n1 ZINC000019286621 558860574 /nfs/dbraw/zinc/86/05/74/558860574.db2.gz AYSIUGPGONNXDW-UHFFFAOYSA-N -1 3 402.458 1.910 40 0 HDABHM O=C1C[C@@H](c2cc(=O)[n-]c(NCCN3CCOCC3)n2)CN1c1ccc(F)cc1 ZINC000019335293 558869689 /nfs/dbraw/zinc/86/96/89/558869689.db2.gz CGOXMZZKRHWYDC-CQSZACIVSA-N -1 3 401.442 1.174 40 0 HDABHM O=C(c1cccnc1)N1CCc2c(=O)[n-]c([C@@H]3CCCCN3C(=O)C3CC3)nc2C1 ZINC000019337730 558870616 /nfs/dbraw/zinc/87/06/16/558870616.db2.gz CKRIIUPDIIPQOL-SFHVURJKSA-N -1 3 407.474 1.827 40 0 HDABHM O=c1[n-]c(-c2cccnc2)nc2c1CN(Cc1ccnc(N3CCSCC3)n1)CC2 ZINC000019341214 558871827 /nfs/dbraw/zinc/87/18/27/558871827.db2.gz ZKJPXELWINAXNK-UHFFFAOYSA-N -1 3 421.530 1.733 40 0 HDABHM O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402469 558884017 /nfs/dbraw/zinc/88/40/17/558884017.db2.gz YFNSCDXKCMXZBS-CJNGLKHVSA-N -1 3 402.476 1.320 40 0 HDABHM O=C(c1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)C1CC1)C2 ZINC000019404857 558884667 /nfs/dbraw/zinc/88/46/67/558884667.db2.gz HKZLOOJMUAUMRS-SFHVURJKSA-N -1 3 407.474 1.827 40 0 HDABHM COc1ccccc1N1C[C@H](c2cc(=O)[n-]c(NCCN3CCOCC3)n2)CC1=O ZINC000019571088 558929653 /nfs/dbraw/zinc/92/96/53/558929653.db2.gz JXHWGFXDCGZZDW-OAHLLOKOSA-N -1 3 413.478 1.043 40 0 HDABHM CS(=O)(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(Cc1ccccc1F)CC2 ZINC000019572390 558930714 /nfs/dbraw/zinc/93/07/14/558930714.db2.gz AVWNRUWFBSYCRZ-QGZVFWFLSA-N -1 3 406.483 1.976 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)C[C@H]3C=CCC3)nc2C1 ZINC000019572863 558931049 /nfs/dbraw/zinc/93/10/49/558931049.db2.gz ZYXKOCVPPCPSDQ-WMLDXEAASA-N -1 3 420.535 1.498 40 0 HDABHM CCc1cc(C(=O)N[C@@H](CC)c2c(C)nn(CC)c2C)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019663537 558954444 /nfs/dbraw/zinc/95/44/44/558954444.db2.gz OALSTOOUSLIWBM-HNNXBMFYSA-N -1 3 412.494 1.899 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)C4CCC4)C3)cc(=O)[n-]2)CC1 ZINC000072399231 558976858 /nfs/dbraw/zinc/97/68/58/558976858.db2.gz RZJIUXIMFAOPDW-KRWDZBQOSA-N -1 3 416.522 1.628 40 0 HDABHM COC(=O)CN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)N(C)C1=S ZINC000409214539 560696472 /nfs/dbraw/zinc/69/64/72/560696472.db2.gz VUMDUXKIFBFKMT-YHYXMXQVSA-N -1 3 415.265 1.736 40 0 HDABHM CC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000100780156 560726526 /nfs/dbraw/zinc/72/65/26/560726526.db2.gz CNBBZDFADCNPHA-RDGPPVDQSA-N -1 3 403.523 1.704 40 0 HDABHM NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc([O-])cc3)o2)cc1 ZINC000015935994 560857548 /nfs/dbraw/zinc/85/75/48/560857548.db2.gz DJVAVIHLMAATSN-UHFFFAOYSA-N -1 3 406.445 1.820 40 0 HDABHM O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)NCCO ZINC000033560049 569350569 /nfs/dbraw/zinc/35/05/69/569350569.db2.gz ISIUUPLIAGVROP-UHFFFAOYSA-N -1 3 418.393 1.994 40 0 HDABHM CCc1nnc([N-]c2cnc([C@@H]3CCCN(C(=O)/C=C/CN(C)C)C3)cn2)s1 ZINC000585292579 571310041 /nfs/dbraw/zinc/31/00/41/571310041.db2.gz OZIDVIRDBQWIBV-IZPAUZPXSA-N -1 3 401.540 2.458 40 0 HDABHM CCCS(=O)(=O)[N-][C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(C(C)=O)cc3)CO[C@H]12 ZINC000004235835 291192494 /nfs/dbraw/zinc/19/24/94/291192494.db2.gz NXXMLVWFYGBGIH-YLFCFFPRSA-N -1 3 412.464 1.302 40 0 biogenic,in-vitro HDABHM O=C(Nc1cccc2ccccc21)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000020800138 527383675 /nfs/dbraw/zinc/38/36/75/527383675.db2.gz GTGIVHNRPXMTDL-OAHLLOKOSA-N -1 3 419.441 1.824 40 0 HDABHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCN1CCOCC1 ZINC000408596316 557514241 /nfs/dbraw/zinc/51/42/41/557514241.db2.gz UFNRTUZRGIUBRE-LLVKDONJSA-N -1 3 410.323 1.109 40 0 HDABHM CCOc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000019961033 558315528 /nfs/dbraw/zinc/31/55/28/558315528.db2.gz WKRDHCYINXCLFQ-AWEZNQCLSA-N -1 3 413.434 1.070 40 0 HDABHM O=C(CN1CCc2nc(N3CCCC3)[n-]c(=O)c2C1)Nc1ccc2c(c1)OCCO2 ZINC000012113742 558327145 /nfs/dbraw/zinc/32/71/45/558327145.db2.gz WBEFBZUZTIJMIS-UHFFFAOYSA-N -1 3 411.462 1.138 40 0 HDABHM O=[S@]1c2ccccc2C(N2CCN(CCOCCO)CC2)=Nc2ccc([O-])cc21 ZINC000022061165 558460843 /nfs/dbraw/zinc/46/08/43/558460843.db2.gz PUDUSSVBGMRCCM-GDLZYMKVSA-N -1 3 415.515 1.577 40 0 in-vitro HDABHM COc1cccc(CC(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(C(C)=O)C4)C2)c1 ZINC000019019106 558837491 /nfs/dbraw/zinc/83/74/91/558837491.db2.gz LMDRVCZTEQBOQG-INIZCTEOSA-N -1 3 410.474 1.654 40 0 HDABHM Cc1cc2oc(C(=O)NCc3cc(=O)[n-]c(N4CCOCC4)n3)cc(=O)c2cc1C ZINC000019124926 558844418 /nfs/dbraw/zinc/84/44/18/558844418.db2.gz AJJDVASSOQWVDB-UHFFFAOYSA-N -1 3 410.430 1.672 40 0 HDABHM O=C(c1cccnc1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(Cc2cccnc2)C3)C1 ZINC000019339592 558871294 /nfs/dbraw/zinc/87/12/94/558871294.db2.gz NVJQDHHQRIWVOO-SFHVURJKSA-N -1 3 416.485 1.748 40 0 HDABHM O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402463 558883821 /nfs/dbraw/zinc/88/38/21/558883821.db2.gz YFNSCDXKCMXZBS-BBRMVZONSA-N -1 3 402.476 1.320 40 0 HDABHM O=C(c1cnccn1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C2CCCCC2)C3)C1 ZINC000019403691 558884428 /nfs/dbraw/zinc/88/44/28/558884428.db2.gz CELBWEVEXMHRRF-HNNXBMFYSA-N -1 3 408.506 1.880 40 0 HDABHM O=C(c1ccncc1)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)C3CC3)nc2C1 ZINC000019404918 558884715 /nfs/dbraw/zinc/88/47/15/558884715.db2.gz GAPOQJFTUJVDSM-GOSISDBHSA-N -1 3 407.474 1.827 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@H]3CCCN(C(=O)[C@H]4C[C@@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000019463218 558894289 /nfs/dbraw/zinc/89/42/89/558894289.db2.gz VPTSBIGKGPXJJT-XIRDDKMYSA-N -1 3 416.522 1.484 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCCC3)[n-]c2=O)C1 ZINC000019520446 558901400 /nfs/dbraw/zinc/90/14/00/558901400.db2.gz BVEAOZKNSCZJJX-QGZVFWFLSA-N -1 3 422.551 1.722 40 0 HDABHM CCc1c(C)nc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)CC)CC2)[n-]c1=O ZINC000019521566 558902797 /nfs/dbraw/zinc/90/27/97/558902797.db2.gz WLZBXXBGMAQGKQ-INIZCTEOSA-N -1 3 410.540 1.366 40 0 HDABHM CCN(Cc1ccc(CN2CCc3nc(C(C)C)[n-]c(=O)c3CC2)o1)S(C)(=O)=O ZINC000019526605 558907849 /nfs/dbraw/zinc/90/78/49/558907849.db2.gz ULGZDSNDMIFSHJ-UHFFFAOYSA-N -1 3 422.551 1.869 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCN(Cc4ccccc4F)C3)[n-]c(=O)c2C1 ZINC000019572746 558930932 /nfs/dbraw/zinc/93/09/32/558930932.db2.gz SQSJJLRROJDIDI-HNNXBMFYSA-N -1 3 420.510 1.606 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)CCC4CCCC4)C3)[n-]c2=O)C1 ZINC000019573035 558931279 /nfs/dbraw/zinc/93/12/79/558931279.db2.gz DRTQBTAYEUANGT-OAHLLOKOSA-N -1 3 422.551 1.374 40 0 HDABHM COCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(F)cc1)CC2 ZINC000019592818 558943650 /nfs/dbraw/zinc/94/36/50/558943650.db2.gz CCQASBISFUDWSR-QGZVFWFLSA-N -1 3 414.437 1.417 40 0 HDABHM COCCN1CCN(c2nc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc(=O)[n-]2)CC1 ZINC000019593433 558944640 /nfs/dbraw/zinc/94/46/40/558944640.db2.gz ILOWYNSEXUVZOO-OAHLLOKOSA-N -1 3 415.469 1.610 40 0 HDABHM COc1cc(CC(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)cc(OC)c1OC ZINC000072395215 558974032 /nfs/dbraw/zinc/97/40/32/558974032.db2.gz FHZGZMNNCDOECB-AWEZNQCLSA-N -1 3 416.478 1.420 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@H](COCc1ccccn1)CCS2(=O)=O ZINC000306132601 568894851 /nfs/dbraw/zinc/89/48/51/568894851.db2.gz LNPRBALNBPSNKC-INIZCTEOSA-N -1 3 402.472 1.633 40 0 HDABHM O=C(c1n[n-]nc1C(F)(F)F)N1C[C@@]2(F)C(=O)N(c3ccccn3)C[C@@]2(F)C1 ZINC000306141812 568903228 /nfs/dbraw/zinc/90/32/28/568903228.db2.gz WGZRDNHSWMCSTN-UONOGXRCSA-N -1 3 402.283 1.138 40 0 HDABHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 ZINC000575423281 569026370 /nfs/dbraw/zinc/02/63/70/569026370.db2.gz ZQKOEEIRRCNVJV-QZTJIDSGSA-N -1 3 410.517 1.620 40 0 HDABHM CCOC(=O)c1[n-]c(=O)[nH]c1COC(=O)[C@@H](CCSC)NC(=O)c1ccccc1 ZINC000004523535 569323281 /nfs/dbraw/zinc/32/32/81/569323281.db2.gz UVOXCMXIUMFMGO-CYBMUJFWSA-N -1 3 421.475 1.475 40 0 HDABHM Cc1nnc([N-]c2cc([C@@H]3CCCN(C(=O)/C=C/CN(C)C)C3)nc(C)n2)s1 ZINC000585292821 571310213 /nfs/dbraw/zinc/31/02/13/571310213.db2.gz SPISVNRIKVJRFU-PMGBHYCQSA-N -1 3 401.540 2.512 40 0 HDABHM CCS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000006161910 557692218 /nfs/dbraw/zinc/69/22/18/557692218.db2.gz MMXFEUOXRHNBSC-CYBMUJFWSA-N -1 3 420.470 1.643 40 0 HDABHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000011647547 558264832 /nfs/dbraw/zinc/26/48/32/558264832.db2.gz RGOSMRDKILCCBX-UHFFFAOYSA-N -1 3 423.516 1.205 40 0 HDABHM Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])N(C)S(=O)(=O)N1 ZINC000012131171 558332467 /nfs/dbraw/zinc/33/24/67/558332467.db2.gz FWKVXQKZHGGVSU-GXTWGEPZSA-N -1 3 413.887 1.306 40 0 HDABHM CCn1nc(C(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c2ccccc2c1=O ZINC000012367430 558388535 /nfs/dbraw/zinc/38/85/35/558388535.db2.gz XCEHIKNRUZZGRT-ZDUSSCGKSA-N -1 3 408.462 1.608 40 0 HDABHM Cc1ccc(C(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(S(C)(=O)=O)C4)C2)cc1 ZINC000019135156 558845962 /nfs/dbraw/zinc/84/59/62/558845962.db2.gz KOGFVIPEJCPCQM-OAHLLOKOSA-N -1 3 416.503 1.438 40 0 HDABHM CCn1cc(C(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CCC3)C4)C2)cn1 ZINC000019524855 558906142 /nfs/dbraw/zinc/90/61/42/558906142.db2.gz JIANICHXASUSKQ-OAHLLOKOSA-N -1 3 424.505 1.301 40 0 HDABHM CCCn1nc(C)c(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)c1C ZINC000019525848 558907248 /nfs/dbraw/zinc/90/72/48/558907248.db2.gz PBJUDGZEFWOMPS-UHFFFAOYSA-N -1 3 400.527 1.843 40 0 HDABHM CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000071980302 558917021 /nfs/dbraw/zinc/91/70/21/558917021.db2.gz PJWZEQWQYOJEIO-OAHLLOKOSA-N -1 3 422.478 1.840 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCCC3)[n-]c2=O)C1 ZINC000019572844 558931000 /nfs/dbraw/zinc/93/10/00/558931000.db2.gz NOUMYHNSYMICMM-MRXNPFEDSA-N -1 3 408.524 1.331 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCCCC3)[n-]c2=O)C1 ZINC000019572847 558931014 /nfs/dbraw/zinc/93/10/14/558931014.db2.gz WIWCYGWAOMGJAK-KRWDZBQOSA-N -1 3 422.551 1.722 40 0 HDABHM O=C([O-])c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4)C3)C2)c1 ZINC000514289539 560032529 /nfs/dbraw/zinc/03/25/29/560032529.db2.gz NSLKIJZTFXHQFA-FGZHOGPDSA-N -1 3 407.514 1.890 40 0 biogenic,in-vitro HDABHM O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2ccccc2)C[C@H]2C[C@@H](O)CN23)c1 ZINC000514288796 560033955 /nfs/dbraw/zinc/03/39/55/560033955.db2.gz DZOUSXMSCQVQCX-FGZHOGPDSA-N -1 3 407.514 1.890 40 0 biogenic,in-vitro HDABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])CC1 ZINC000100772014 560726360 /nfs/dbraw/zinc/72/63/60/560726360.db2.gz FYDISJJPVLNTGQ-XGUBFFRZSA-N -1 3 419.613 1.312 40 0 HDABHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)CC1 ZINC000223672770 568555759 /nfs/dbraw/zinc/55/57/59/568555759.db2.gz HBIXTACUVTXXKR-UHFFFAOYSA-N -1 3 409.533 1.643 40 0 HDABHM COc1ccc(C[N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1OC ZINC000225161938 568619333 /nfs/dbraw/zinc/61/93/33/568619333.db2.gz XNKAGYWFYIGBOO-UHFFFAOYSA-N -1 3 400.482 1.628 40 0 HDABHM O=C(c1cc(=O)[n-]c(-c2ccccc2)n1)N1CCC[C@@](O)(CN2CCOCC2)CC1 ZINC000257237868 568786821 /nfs/dbraw/zinc/78/68/21/568786821.db2.gz HIOHKXPWVAENMM-QFIPXVFZSA-N -1 3 412.490 1.539 40 0 HDABHM C[C@@H]1CCC[C@@H](N2CN=C([N-]S(=O)(=O)c3cccc4nsnc43)NC2)[C@H]1C ZINC000253566124 569317912 /nfs/dbraw/zinc/31/79/12/569317912.db2.gz IOIXYWHCFWSVCR-MBNYWOFBSA-N -1 3 408.553 1.971 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)[C@@H]4C[C@@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000019463212 569345569 /nfs/dbraw/zinc/34/55/69/569345569.db2.gz VPTSBIGKGPXJJT-USXIJHARSA-N -1 3 416.522 1.484 40 0 HDABHM CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[N-]S(=O)(=O)c2cccs2)n1 ZINC000005433901 291191667 /nfs/dbraw/zinc/19/16/67/291191667.db2.gz WVPXEYIBMQEIQE-YXAMBPQSSA-N -1 3 424.548 1.761 40 0 biogenic,in-vitro HDABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCO)c(C)c2)cc1 ZINC000007362029 557739687 /nfs/dbraw/zinc/73/96/87/557739687.db2.gz BVTZTHCBTDCWSZ-UHFFFAOYSA-N -1 3 408.476 1.682 40 0 HDABHM Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1C(=O)C[N-]S(=O)(=O)c1cccs1 ZINC000012155531 558340005 /nfs/dbraw/zinc/34/00/05/558340005.db2.gz KFQFKGMSWRMPSR-OCCSQVGLSA-N -1 3 417.516 1.666 40 0 HDABHM CN(C)c1nc2ccccc2cc1CN1CCc2c(nc(N3CCOCC3)[n-]c2=O)C1 ZINC000036735020 558801429 /nfs/dbraw/zinc/80/14/29/558801429.db2.gz KCZLKKLILAPNRE-UHFFFAOYSA-N -1 3 420.517 1.779 40 0 HDABHM COCC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C3CCN(C(=O)C(C)C)CC3)n2)C1 ZINC000019085316 558841118 /nfs/dbraw/zinc/84/11/18/558841118.db2.gz WCNZGDCFUHRSTC-INIZCTEOSA-N -1 3 404.511 1.897 40 0 HDABHM Cc1cccc(CC(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)c1 ZINC000019234620 558853986 /nfs/dbraw/zinc/85/39/86/558853986.db2.gz NIYIDZYCKQLYPY-GOSISDBHSA-N -1 3 420.513 1.932 40 0 HDABHM O=C(c1cccc(F)c1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019293502 558865303 /nfs/dbraw/zinc/86/53/03/558865303.db2.gz JPTYDWXGBOUQAZ-HNNXBMFYSA-N -1 3 410.449 1.833 40 0 HDABHM O=C(c1cnccn1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C2CCCCC2)C3)C1 ZINC000019403688 558884383 /nfs/dbraw/zinc/88/43/83/558884383.db2.gz CELBWEVEXMHRRF-OAHLLOKOSA-N -1 3 408.506 1.880 40 0 HDABHM CC(C)N1CCc2nc3cc([C@@H]4CCCN(S(=O)(=O)N(C)C)C4)[n-]n3c(=O)c2C1 ZINC000019448101 558886694 /nfs/dbraw/zinc/88/66/94/558886694.db2.gz BWWPLPVZRPSPSU-CQSZACIVSA-N -1 3 422.555 1.187 40 0 HDABHM COc1ccc(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cc1O ZINC000019559731 558920895 /nfs/dbraw/zinc/92/08/95/558920895.db2.gz CQMPRCZNPCZMLR-INIZCTEOSA-N -1 3 400.479 1.700 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCCC3)[n-]c2=O)C1 ZINC000019572841 558931006 /nfs/dbraw/zinc/93/10/06/558931006.db2.gz NOUMYHNSYMICMM-INIZCTEOSA-N -1 3 408.524 1.331 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCN3C(=O)c3cccc(F)c3)nc2C1 ZINC000019572980 558931074 /nfs/dbraw/zinc/93/10/74/558931074.db2.gz HDFOKTYQOFBTNZ-INIZCTEOSA-N -1 3 420.466 1.204 40 0 HDABHM Cc1c([C@H]2C[C@@H](C(=O)Nc3cc(Cl)ccc3[O-])N(C)S(=O)(=O)N2)cnn1C ZINC000072335072 558936240 /nfs/dbraw/zinc/93/62/40/558936240.db2.gz QZQQLUSQGDISIK-OCCSQVGLSA-N -1 3 413.887 1.306 40 0 HDABHM COc1ccc(OC)c(CN2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1 ZINC000072347261 558944219 /nfs/dbraw/zinc/94/42/19/558944219.db2.gz SCOGHUZTZNZGLT-GJZGRUSLSA-N -1 3 414.506 1.959 40 0 HDABHM COCc1ccc(OC)c(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)c1 ZINC000019594363 558945435 /nfs/dbraw/zinc/94/54/35/558945435.db2.gz ZOJFJXTWBBTYTK-UHFFFAOYSA-N -1 3 414.506 1.362 40 0 HDABHM CCS(=O)(=O)N1CCC(c2nc3c(c(=O)[n-]2)CN(Cc2cccs2)CC3)CC1 ZINC000072398977 558976604 /nfs/dbraw/zinc/97/66/04/558976604.db2.gz VNVXYMGCZFNWOS-UHFFFAOYSA-N -1 3 422.576 1.919 40 0 HDABHM Cc1cc(C(=O)N[C@@H](C)Cc2cn(C)c3ccc(F)cc23)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019716262 558977861 /nfs/dbraw/zinc/97/78/61/558977861.db2.gz QIYRKHAMQUHTRD-NSHDSACASA-N -1 3 423.448 1.922 40 0 HDABHM C[C@H](c1cc(=O)[n-]c(NCCCN2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717925 558981008 /nfs/dbraw/zinc/98/10/08/558981008.db2.gz VOGOFSBCNLJZQN-OAHLLOKOSA-N -1 3 410.478 1.223 40 0 HDABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(C)(=O)=O)C2)[n-]c3=O)cc1 ZINC000005738627 560627436 /nfs/dbraw/zinc/62/74/36/560627436.db2.gz VQDBNAHQYDSCAL-AWEZNQCLSA-N -1 3 402.480 1.423 40 0 HDABHM CCCCSC1=NN2C(=C([O-])c3ccc(OC)cc3)[NH+]=c3ccccc3=C2C(=O)[N-]1 ZINC000588225050 560742688 /nfs/dbraw/zinc/74/26/88/560742688.db2.gz KCKWMNAUOGLYJM-FQEVSTJZSA-N -1 3 422.510 1.882 40 0 HDABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCNS(=O)(=O)c1ccc(C)cc1 ZINC000223006350 568534146 /nfs/dbraw/zinc/53/41/46/568534146.db2.gz SWPKFKLZAUUWNJ-UHFFFAOYSA-N -1 3 418.924 1.914 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@@H](COCc1cccnc1)CCS2(=O)=O ZINC000306123690 568886728 /nfs/dbraw/zinc/88/67/28/568886728.db2.gz ATXMLGXOMQIMOM-QGZVFWFLSA-N -1 3 402.472 1.633 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1C ZINC000575423834 569026439 /nfs/dbraw/zinc/02/64/39/569026439.db2.gz RMGWONCGZBESIN-MSOLQXFVSA-N -1 3 410.517 1.674 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3CCCO3)[n-]c2=O)C1 ZINC000253489672 569317787 /nfs/dbraw/zinc/31/77/87/569317787.db2.gz FZOMBRIVHPOZJK-HZPDHXFCSA-N -1 3 424.523 1.123 40 0 HDABHM C[C@@H]1CCC[C@H](N2CN=C([N-]S(=O)(=O)c3cccc4nsnc43)NC2)[C@H]1C ZINC000253566123 569317907 /nfs/dbraw/zinc/31/79/07/569317907.db2.gz IOIXYWHCFWSVCR-DYEKYZERSA-N -1 3 408.553 1.971 40 0 HDABHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)c1 ZINC000108001256 569353243 /nfs/dbraw/zinc/35/32/43/569353243.db2.gz PXHIFNCFSHAWLD-UHFFFAOYSA-N -1 3 403.504 1.949 40 0 HDABHM NC(=O)NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[n-]c(=O)c21 ZINC000040399591 526927285 /nfs/dbraw/zinc/92/72/85/526927285.db2.gz BEAYNSPACZTGEF-LURJTMIESA-N -1 3 411.205 1.441 40 0 HDABHM NC(=O)NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[n-]c(=O)c21 ZINC000040399593 526927482 /nfs/dbraw/zinc/92/74/82/526927482.db2.gz BEAYNSPACZTGEF-ZCFIWIBFSA-N -1 3 411.205 1.441 40 0 HDABHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000034858855 557478165 /nfs/dbraw/zinc/47/81/65/557478165.db2.gz MIQDDPHJIDXTQY-UMVBOHGHSA-N -1 3 404.529 1.862 40 0 HDABHM [NH3+]CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000003873146 557501880 /nfs/dbraw/zinc/50/18/80/557501880.db2.gz RLAWWYSOJDYHDC-FGTMMUONSA-N -1 3 405.495 1.235 40 0 HDABHM CN(C)c1nc([C@@H]2CCN(C(=O)CS(=O)(=O)c3ccc(F)cc3)C2)cc(=O)[n-]1 ZINC000012367459 558388779 /nfs/dbraw/zinc/38/87/79/558388779.db2.gz GBTIMQUSFWGXST-GFCCVEGCSA-N -1 3 408.455 1.177 40 0 HDABHM Cc1cccc(OCCCN2CCN(C(=O)Cc3c(C)nc(N)[n-]c3=O)CC2)c1C ZINC000019235716 558854808 /nfs/dbraw/zinc/85/48/08/558854808.db2.gz QZIYKVYSBQYPEQ-UHFFFAOYSA-N -1 3 413.522 1.433 40 0 HDABHM Cc1nc2c(nnn2C[C@H]2CCCN2C(=O)Cc2ccc(F)cc2Cl)c(=O)[n-]1 ZINC000019286496 558860404 /nfs/dbraw/zinc/86/04/04/558860404.db2.gz NJKIHEUWJTXWLW-CYBMUJFWSA-N -1 3 404.833 1.849 40 0 HDABHM O=C(c1cccnc1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)C1CC1)C2 ZINC000019337575 558870648 /nfs/dbraw/zinc/87/06/48/558870648.db2.gz UTLTUBUOCYFUTQ-GOSISDBHSA-N -1 3 407.474 1.827 40 0 HDABHM O=C(CN1CCCC1=O)N1CCC(Cc2nc(-c3ccsc3)cc(=O)[n-]2)CC1 ZINC000019406707 558885024 /nfs/dbraw/zinc/88/50/24/558885024.db2.gz WMDXAQJJHDVGDV-UHFFFAOYSA-N -1 3 400.504 1.902 40 0 HDABHM CC(C)c1nc(C[C@@H](NC(=O)Cn2cccnc2=O)c2ccc(F)cc2)cc(=O)[n-]1 ZINC000019453514 558891064 /nfs/dbraw/zinc/89/10/64/558891064.db2.gz OZGOHUQPVGRMOH-QGZVFWFLSA-N -1 3 411.437 1.689 40 0 HDABHM CCS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)C4CCCCC4)C3)[n-]c(=O)c2C1 ZINC000019520422 558901257 /nfs/dbraw/zinc/90/12/57/558901257.db2.gz SLEBGKKQWNATEA-HNNXBMFYSA-N -1 3 422.551 1.374 40 0 HDABHM CCSc1ncc(CN2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cn1 ZINC000019520526 558901387 /nfs/dbraw/zinc/90/13/87/558901387.db2.gz UNDOSAITFRMHOV-INIZCTEOSA-N -1 3 416.551 1.888 40 0 HDABHM COc1cc(CN2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)ccc1O ZINC000019550060 558914898 /nfs/dbraw/zinc/91/48/98/558914898.db2.gz LHFIOAXBEUXHOO-MRXNPFEDSA-N -1 3 400.479 1.700 40 0 HDABHM Cc1c(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)cnn1C ZINC000019553331 558916617 /nfs/dbraw/zinc/91/66/17/558916617.db2.gz LGPYHOLWMRRTHG-GOSISDBHSA-N -1 3 424.505 1.474 40 0 HDABHM NC(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccc3n[n-]nc3c2)CCO1 ZINC000585284083 559120893 /nfs/dbraw/zinc/12/08/93/559120893.db2.gz RETXTSCWNZZBOI-HXUWFJFHSA-N -1 3 413.409 1.263 40 0 HDABHM O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2ccccc2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514288792 560034009 /nfs/dbraw/zinc/03/40/09/560034009.db2.gz DZOUSXMSCQVQCX-FCHUYYIVSA-N -1 3 407.514 1.890 40 0 biogenic,in-vitro HDABHM NC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)NC2CCCCC2)CC[C@H]1CC(=O)[O-] ZINC000020463035 560093025 /nfs/dbraw/zinc/09/30/25/560093025.db2.gz JJQQTFWQBBADNU-BQFCYCMXSA-N -1 3 408.543 1.781 40 0 biogenic,in-vitro HDABHM CCOC(=O)N1CCN(C(=O)C[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000409168708 560686412 /nfs/dbraw/zinc/68/64/12/560686412.db2.gz RTQOCHGCSTYXSN-UHFFFAOYSA-N -1 3 424.306 1.572 40 0 HDABHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(C(N)=O)CC1 ZINC000409388604 560720231 /nfs/dbraw/zinc/72/02/31/560720231.db2.gz FBBDKJCIWLSMMN-SECBINFHSA-N -1 3 408.307 1.384 40 0 HDABHM CN1CCN(CCCNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000022822193 568499816 /nfs/dbraw/zinc/49/98/16/568499816.db2.gz CAEZTCHVVMITEV-UHFFFAOYSA-N -1 3 416.547 1.855 40 0 HDABHM CCOc1ccc(C[N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1OCC ZINC000224648908 568590586 /nfs/dbraw/zinc/59/05/86/568590586.db2.gz FNFGGXVHYOEHBS-UHFFFAOYSA-N -1 3 400.482 1.772 40 0 HDABHM COc1cc(C[N-]S(=O)(=O)c2nnc(NC(C)=O)s2)ccc1OC(C)C ZINC000225761548 568672152 /nfs/dbraw/zinc/67/21/52/568672152.db2.gz GPLFKCWISOGFNM-UHFFFAOYSA-N -1 3 400.482 1.771 40 0 HDABHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 ZINC000225964221 568689299 /nfs/dbraw/zinc/68/92/99/568689299.db2.gz LKXWPUIAILEOOU-UHFFFAOYSA-N -1 3 411.505 1.917 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@H](COCc1cccnc1)CCS2(=O)=O ZINC000306123689 568886750 /nfs/dbraw/zinc/88/67/50/568886750.db2.gz ATXMLGXOMQIMOM-KRWDZBQOSA-N -1 3 402.472 1.633 40 0 HDABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1C ZINC000575424296 569026546 /nfs/dbraw/zinc/02/65/46/569026546.db2.gz UPCWWNXQPDKHGM-MSOLQXFVSA-N -1 3 424.544 1.982 40 0 HDABHM 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ZINC000019572367 558930661 /nfs/dbraw/zinc/93/06/61/558930661.db2.gz JTVMJKWWMBCHFW-ZDUSSCGKSA-N -1 3 408.549 1.941 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3Cc3cccs3)[n-]c(=O)c2C1 ZINC000019572653 558930887 /nfs/dbraw/zinc/93/08/87/558930887.db2.gz XOPOZRWWRSSWHS-MRXNPFEDSA-N -1 3 408.549 1.876 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCN3Cc3ccccc3F)nc2C1 ZINC000019572992 558931352 /nfs/dbraw/zinc/93/13/52/558931352.db2.gz LJPYWRFLOYLFSQ-KRWDZBQOSA-N -1 3 406.483 1.976 40 0 HDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1cc(N(C)C)nc(-c2ccccn2)n1 ZINC000019581127 558936545 /nfs/dbraw/zinc/93/65/45/558936545.db2.gz XVZCAPAEHXSCJG-UHFFFAOYSA-N -1 3 402.480 1.730 40 0 HDABHM CCN1C(=O)[C@@]2(CCCN(C(=O)[C@@H](N)CCC(=O)[O-])C2)C[C@@H](O)[C@@H]1c1ccccc1 ZINC000585285260 559121585 /nfs/dbraw/zinc/12/15/85/559121585.db2.gz NRRIQHUJYYSCFI-YZIUBNRHSA-N -1 3 417.506 1.142 40 0 HDABHM O=C([O-])c1cccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@H]2C[C@@H](O)CN23)c1 ZINC000514290161 560030290 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402.524 1.498 40 0 HDABHM C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(C(=O)Cc2ccccc2F)C3)C[C@H](C)O1 ZINC000072346961 558943675 /nfs/dbraw/zinc/94/36/75/558943675.db2.gz ZHMMWGGYKLBMPX-KBPBESRZSA-N -1 3 400.454 1.650 40 0 HDABHM COc1ccc(CN2CCc3c(=O)[n-]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1CO ZINC000072347284 558944274 /nfs/dbraw/zinc/94/42/74/558944274.db2.gz CHKVKIQUPYAFCR-GJZGRUSLSA-N -1 3 414.506 1.855 40 0 HDABHM O=C([O-])c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4)C3)C2)c1 ZINC000514289538 560032400 /nfs/dbraw/zinc/03/24/00/560032400.db2.gz NSLKIJZTFXHQFA-FCHUYYIVSA-N -1 3 407.514 1.890 40 0 biogenic,in-vitro HDABHM COc1ccc(Cn2nnnc2CN2CCC(Nc3nc(C)cc(=O)[n-]3)CC2)cc1 ZINC000005625831 560627979 /nfs/dbraw/zinc/62/79/79/560627979.db2.gz RKSSNZIOOAUXSS-UHFFFAOYSA-N -1 3 410.482 1.198 40 0 HDABHM CC(C)c1nc2cc(C(=O)N3C[C@@H](O)[C@H](n4cc(F)c(=O)[n-]c4=O)C3)ccc2[nH]1 ZINC000257206652 568778089 /nfs/dbraw/zinc/77/80/89/568778089.db2.gz BEKCCFPYAPYVEV-HUUCEWRRSA-N -1 3 401.398 1.146 40 0 HDABHM O=C(c1ccc(-c2nnn[n-]2)cc1)N1CCC([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)CC1 ZINC000257233417 568785699 /nfs/dbraw/zinc/78/56/99/568785699.db2.gz GPEHGRYZANNUPX-BQFCYCMXSA-N -1 3 411.466 1.153 40 0 HDABHM O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCC([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)CC1 ZINC000257233417 568785700 /nfs/dbraw/zinc/78/57/00/568785700.db2.gz GPEHGRYZANNUPX-BQFCYCMXSA-N -1 3 411.466 1.153 40 0 HDABHM O=S(=O)(c1ccc(F)cc1)N1CCO[C@@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257292947 568802452 /nfs/dbraw/zinc/80/24/52/568802452.db2.gz QNODXQCQJPOJON-MRXNPFEDSA-N -1 3 416.438 1.912 40 0 HDABHM CC(C)(O)CS(=O)(=O)[N-]c1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2 ZINC000253387927 569250994 /nfs/dbraw/zinc/25/09/94/569250994.db2.gz QHHSCLARESIWBH-UHFFFAOYSA-N -1 3 419.503 1.558 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@H]3C[C@@H]3C)[n-]c2=O)C1 ZINC000253591311 569318249 /nfs/dbraw/zinc/31/82/49/569318249.db2.gz LVRSTJADIZHZKV-NOLJZWGESA-N -1 3 408.524 1.600 40 0 HDABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCCO)cc2)cc1 ZINC000006706817 569334532 /nfs/dbraw/zinc/33/45/32/569334532.db2.gz KISGJUSXLHVWQX-UHFFFAOYSA-N -1 3 408.476 1.764 40 0 HDABHM CC1(C)O[C@@H]2[C@@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@@H]2n1cnc2c1nc[n-]c2=O ZINC000005037452 291192217 /nfs/dbraw/zinc/19/22/17/291192217.db2.gz KOXVVHBLTCPKDL-PXMRGAAZSA-N -1 3 412.402 1.394 40 0 biogenic,in-vitro HDABHM O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H]([N-]S(=O)(=O)Cc3ccccc3)CO[C@H]12 ZINC000004222826 291200602 /nfs/dbraw/zinc/20/06/02/291200602.db2.gz HABFXFJRMARBEU-WJFTUGDTSA-N -1 3 418.471 1.890 40 0 biogenic,in-vitro HDABHM COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCC[C@H]3C(N)=O)C2)cc1 ZINC000020463019 523661825 /nfs/dbraw/zinc/66/18/25/523661825.db2.gz ZUDQVESKWOAZPP-LNLFQRSKSA-N -1 3 417.506 1.588 40 0 biogenic,in-vitro HDABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl)NCCO ZINC000408564049 557470757 /nfs/dbraw/zinc/47/07/57/557470757.db2.gz XGGOPLNAMCUXAR-UHFFFAOYSA-N -1 3 402.831 1.767 40 0 HDABHM CCS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000005673527 557668117 /nfs/dbraw/zinc/66/81/17/557668117.db2.gz HQQKRHSEKFTVRB-AWEZNQCLSA-N -1 3 402.480 1.504 40 0 HDABHM CCOC(=O)N1CCN(C(=O)Cc2cnc(-c3ccc(Cl)cc3)[n-]c2=O)CC1 ZINC000019937683 558312770 /nfs/dbraw/zinc/31/27/70/558312770.db2.gz JUKMHPWIHMAQOH-UHFFFAOYSA-N -1 3 404.854 1.934 40 0 HDABHM COc1cc([C@H]2CC(=O)c3cnc4c(c(=O)[n-]c(=O)n4C)c3C2)cc(OC)c1OC ZINC000019962313 558316057 /nfs/dbraw/zinc/31/60/57/558316057.db2.gz KZRCSNJZXKZLLY-SNVBAGLBSA-N -1 3 411.414 1.560 40 0 HDABHM COc1ccccc1OCC(=O)N1CCC[C@@H](Cn2nnc3c2nc(C)[n-]c3=O)C1 ZINC000012085025 558321013 /nfs/dbraw/zinc/32/10/13/558321013.db2.gz LCRPGDFPMWTCNI-CQSZACIVSA-N -1 3 412.450 1.562 40 0 HDABHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000022610500 558501917 /nfs/dbraw/zinc/50/19/17/558501917.db2.gz MBSAYMCNYRJARC-HNNXBMFYSA-N -1 3 411.462 1.794 40 0 HDABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CCc3ccc(S(N)(=O)=O)cc3)c2)n1 ZINC000047329168 558841976 /nfs/dbraw/zinc/84/19/76/558841976.db2.gz PSXBCPGUAOGMCZ-UHFFFAOYSA-N -1 3 412.471 1.964 40 0 HDABHM CC(=O)N1CCc2c(=O)[n-]c([C@@H]3CCCCN3C(=O)CCn3nccc3C)nc2C1 ZINC000019238459 558857470 /nfs/dbraw/zinc/85/74/70/558857470.db2.gz AZOPQNUONQWOIM-SFHVURJKSA-N -1 3 412.494 1.323 40 0 HDABHM O=C(N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1)c1ccno1 ZINC000019332529 558868923 /nfs/dbraw/zinc/86/89/23/558868923.db2.gz QNGPMZIYMUPKQN-MRXNPFEDSA-N -1 3 413.409 1.447 40 0 HDABHM O=C(c1cc[nH]n1)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2 ZINC000019342809 558872235 /nfs/dbraw/zinc/87/22/35/558872235.db2.gz BHVLPOHREICTPE-HNNXBMFYSA-N -1 3 424.486 1.730 40 0 HDABHM O=C(c1ccn[nH]1)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2 ZINC000019342809 558872238 /nfs/dbraw/zinc/87/22/38/558872238.db2.gz BHVLPOHREICTPE-HNNXBMFYSA-N -1 3 424.486 1.730 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019451084 558889272 /nfs/dbraw/zinc/88/92/72/558889272.db2.gz JZLOKRRNKWNURH-MRXNPFEDSA-N -1 3 408.524 1.330 40 0 HDABHM COc1ccccc1CN1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019570372 558929300 /nfs/dbraw/zinc/92/93/00/558929300.db2.gz GMTVMCYKCMHHTI-QGZVFWFLSA-N -1 3 418.519 1.846 40 0 HDABHM COc1ccccc1CN1CCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019570375 558929340 /nfs/dbraw/zinc/92/93/40/558929340.db2.gz GMTVMCYKCMHHTI-KRWDZBQOSA-N -1 3 418.519 1.846 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3cccs3)[n-]c2=O)C1 ZINC000019572936 558931172 /nfs/dbraw/zinc/93/11/72/558931172.db2.gz RBUXCKQUZORVEL-CQSZACIVSA-N -1 3 422.532 1.517 40 0 HDABHM Cc1nc([C@@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)[n-]c(=O)c1Cc1ccccc1 ZINC000019579371 558934927 /nfs/dbraw/zinc/93/49/27/558934927.db2.gz MDMPEXIKQODVKA-SFHVURJKSA-N -1 3 405.458 1.740 40 0 HDABHM COc1cc(CC(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)cc(OC)c1OC ZINC000072395214 558974074 /nfs/dbraw/zinc/97/40/74/558974074.db2.gz FHZGZMNNCDOECB-CQSZACIVSA-N -1 3 416.478 1.420 40 0 HDABHM COc1ccccc1CN(Cc1cccnc1)C(=O)Cc1c(C)nc2[n-]cnn2c1=O ZINC000100770965 559140305 /nfs/dbraw/zinc/14/03/05/559140305.db2.gz NOISMBWXGDWLFB-UHFFFAOYSA-N -1 3 418.457 1.901 40 0 HDABHM CC(C)[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000100778159 560726426 /nfs/dbraw/zinc/72/64/26/560726426.db2.gz CNBBZDFADCNPHA-ZSYWTGECSA-N -1 3 403.523 1.704 40 0 HDABHM COC(=O)CSc1nnc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)s1 ZINC000225625256 568658256 /nfs/dbraw/zinc/65/82/56/568658256.db2.gz REIAYYUZPLJWMF-UHFFFAOYSA-N -1 3 402.479 1.427 40 0 HDABHM COc1ccc(NC(=O)[C@@](C)([N-]S(C)(=O)=O)c2ccc(F)cc2)cc1C(N)=O ZINC000225958743 568689144 /nfs/dbraw/zinc/68/91/44/568689144.db2.gz OFOYJOKSISOZBG-SFHVURJKSA-N -1 3 409.439 1.336 40 0 HDABHM CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc(C(C)C)ccc3[O-])[C@H]2O)CC1 ZINC000257260114 568792938 /nfs/dbraw/zinc/79/29/38/568792938.db2.gz LBIWCLQEULUESF-SFHLNBCPSA-N -1 3 403.523 1.692 40 0 HDABHM CCN(CC)c1ccc(C(=O)N[C@@H]2CCCC[C@@H](N3CCOCC3)[C@@H]2O)c([O-])c1 ZINC000257286388 568800477 /nfs/dbraw/zinc/80/04/77/568800477.db2.gz PLKKPNYWDBLOMT-SFHLNBCPSA-N -1 3 405.539 1.973 40 0 HDABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@@H](COCc1ccccn1)CCS2(=O)=O ZINC000306132602 568894729 /nfs/dbraw/zinc/89/47/29/568894729.db2.gz LNPRBALNBPSNKC-MRXNPFEDSA-N -1 3 402.472 1.633 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1)c1ccc(F)cc1 ZINC000575425355 569026850 /nfs/dbraw/zinc/02/68/50/569026850.db2.gz YGLFMDPIORTEPP-JKSUJKDBSA-N -1 3 400.453 1.196 40 0 HDABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 ZINC000575426649 569027219 /nfs/dbraw/zinc/02/72/19/569027219.db2.gz XSHUMJMTMBECSB-IAGOWNOFSA-N -1 3 410.517 1.674 40 0 HDABHM CN1CCc2nc([C@H]3CCCN(C(=O)[C@@H]4OCCc5ccccc54)C3)[n-]c(=O)c2C1 ZINC000019590228 569345803 /nfs/dbraw/zinc/34/58/03/569345803.db2.gz QJEWPPIFDZATIQ-OXJNMPFZSA-N -1 3 408.502 1.778 40 0 HDABHM CC1(C)O[C@@H]2[C@@H](O1)[C@H](COC(=O)c1ccccc1)O[C@@H]2n1cnc2c1nc[n-]c2=O ZINC000008672998 291192236 /nfs/dbraw/zinc/19/22/36/291192236.db2.gz KOXVVHBLTCPKDL-FRQROOTJSA-N -1 3 412.402 1.394 40 0 biogenic,in-vitro HDABHM CCOc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000019961029 558315520 /nfs/dbraw/zinc/31/55/20/558315520.db2.gz WKRDHCYINXCLFQ-CQSZACIVSA-N -1 3 413.434 1.070 40 0 HDABHM CN1CCN(CCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000022933744 558525567 /nfs/dbraw/zinc/52/55/67/558525567.db2.gz QWKLRKMQWKOKKL-UHFFFAOYSA-N -1 3 416.547 1.855 40 0 HDABHM O=C([C@@H]1CCCO1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(Cc1ccncc1)C2 ZINC000019405348 558884823 /nfs/dbraw/zinc/88/48/23/558884823.db2.gz XGDKWXQCTSBJTQ-UXHICEINSA-N -1 3 423.517 1.956 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCCN3Cc3ccc(F)cc3)nc2C1 ZINC000019572989 558931115 /nfs/dbraw/zinc/93/11/15/558931115.db2.gz UFIZHOPSURGILC-QGZVFWFLSA-N -1 3 406.483 1.564 40 0 HDABHM COCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccs1)C2 ZINC000019593150 558943979 /nfs/dbraw/zinc/94/39/79/558943979.db2.gz LIGHCNLKTWHAFV-OAHLLOKOSA-N -1 3 416.503 1.730 40 0 HDABHM CN1CCc2nc([C@@H]3CCCN(C(=O)[C@H]4OCCc5ccccc54)C3)[n-]c(=O)c2C1 ZINC000072398722 558976288 /nfs/dbraw/zinc/97/62/88/558976288.db2.gz QJEWPPIFDZATIQ-UZLBHIALSA-N -1 3 408.502 1.778 40 0 HDABHM C[C@@H](c1cc(=O)[n-]c(NCCCN2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717924 558980912 /nfs/dbraw/zinc/98/09/12/558980912.db2.gz VOGOFSBCNLJZQN-HNNXBMFYSA-N -1 3 410.478 1.223 40 0 HDABHM Cc1ccc([O-])c(C(=O)N2CCC3(CO[C@H](CN4CCN(C)C(=O)C4)C3)CC2)c1 ZINC000585105104 559027522 /nfs/dbraw/zinc/02/75/22/559027522.db2.gz YDTBSQUSLXFXQE-KRWDZBQOSA-N -1 3 401.507 1.486 40 0 HDABHM COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1S(N)(=O)=O ZINC000226044691 568691773 /nfs/dbraw/zinc/69/17/73/568691773.db2.gz GZWYWNIEFFQSFB-UHFFFAOYSA-N -1 3 414.443 1.654 40 0 HDABHM Cc1cccc(COC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc([O-])c2)C3)n1 ZINC000306132937 568895010 /nfs/dbraw/zinc/89/50/10/568895010.db2.gz LWWICQSNOFDWGY-QGZVFWFLSA-N -1 3 416.499 1.942 40 0 HDABHM O=S(=O)([N-]c1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1)c1ccc(F)cc1 ZINC000575425352 569026839 /nfs/dbraw/zinc/02/68/39/569026839.db2.gz YGLFMDPIORTEPP-HOTGVXAUSA-N -1 3 400.453 1.196 40 0 HDABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)c1 ZINC000575426651 569027221 /nfs/dbraw/zinc/02/72/21/569027221.db2.gz XSHUMJMTMBECSB-SJORKVTESA-N -1 3 410.517 1.674 40 0 HDABHM CS(=O)(=O)N1CCc2c(=O)[n-]c([C@H]3CCCCN3C(=O)C[C@@H]3C=CCC3)nc2C1 ZINC000247564497 569315506 /nfs/dbraw/zinc/31/55/06/569315506.db2.gz ZYXKOCVPPCPSDQ-RHSMWYFYSA-N -1 3 420.535 1.910 40 0 HDABHM COCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)cc(=O)[n-]2)CC1 ZINC000253592372 569318188 /nfs/dbraw/zinc/31/81/88/569318188.db2.gz VPTSBIGKGPXJJT-DJIMGWMZSA-N -1 3 416.522 1.897 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@@H]3C[C@H]3C)[n-]c2=O)C1 ZINC000253591312 569318217 /nfs/dbraw/zinc/31/82/17/569318217.db2.gz LVRSTJADIZHZKV-XPKDYRNWSA-N -1 3 408.524 1.600 40 0 HDABHM O=S(=O)([N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1)c1cccs1 ZINC000004259593 291201839 /nfs/dbraw/zinc/20/18/39/291201839.db2.gz XVCPVCHTEMHRFK-WMHQRMGPSA-N -1 3 419.488 1.087 40 0 biogenic,in-vitro HDABHM O=C(N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1)c1cnccn1 ZINC000019332537 132466912 /nfs/dbraw/zinc/46/69/12/132466912.db2.gz FBMPLZTYFHEQRG-QGZVFWFLSA-N -1 3 424.436 1.249 40 0 HDABHM COC(=O)CN1C(=O)N/C(=C/c2ccc([O-])c(I)c2)C1=O ZINC000408549222 557393332 /nfs/dbraw/zinc/39/33/32/557393332.db2.gz RBZNIWINUWHWRA-WEVVVXLNSA-N -1 3 402.144 1.063 40 0 HDABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023240205 558545131 /nfs/dbraw/zinc/54/51/31/558545131.db2.gz SKWWIIOLYCHRNZ-UHFFFAOYSA-N -1 3 403.504 1.820 40 0 HDABHM Cc1ccc(CC(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)cc1 ZINC000019209282 558847887 /nfs/dbraw/zinc/84/78/87/558847887.db2.gz RASIFDGQDQWKAL-GOSISDBHSA-N -1 3 420.513 1.932 40 0 HDABHM COc1ccc([C@@H]2CN(C(=O)CN3CCCC3=O)C[C@H]2c2cc(=O)[n-]c(C)n2)cc1 ZINC000019285476 558859951 /nfs/dbraw/zinc/85/99/51/558859951.db2.gz TUUOTINKCJXEGA-ZWKOTPCHSA-N -1 3 410.474 1.419 40 0 HDABHM O=C(N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1)c1ccccn1 ZINC000019400304 558882938 /nfs/dbraw/zinc/88/29/38/558882938.db2.gz XSLSGBZZFYAUFN-IBGZPJMESA-N -1 3 423.448 1.854 40 0 HDABHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000071980151 558917030 /nfs/dbraw/zinc/91/70/30/558917030.db2.gz JBUPKZOBQZARQU-AWEZNQCLSA-N -1 3 408.451 1.450 40 0 HDABHM CCc1cc(C(=O)N2CC[C@@](O)(c3ccc(C)cc3)C2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714552 558974510 /nfs/dbraw/zinc/97/45/10/558974510.db2.gz WLVRFYCPVXBKRQ-QFIPXVFZSA-N -1 3 408.458 1.226 40 0 HDABHM O=C([O-])c1cccc(CN2C[C@H]3C[C@@H](O)CN3C3(CN(Cc4cccnc4)C3)C2)c1 ZINC000514290281 560030033 /nfs/dbraw/zinc/03/00/33/560030033.db2.gz WFNVPVXVHJYFQL-NHCUHLMSSA-N -1 3 408.502 1.285 40 0 biogenic,in-vitro HDABHM CC[C@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])CC1 ZINC000100777775 560726407 /nfs/dbraw/zinc/72/64/07/560726407.db2.gz LTNCNCHCRIIRGR-QMHWVQJVSA-N -1 3 401.573 1.605 40 0 HDABHM CS(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000006173123 560739976 /nfs/dbraw/zinc/73/99/76/560739976.db2.gz LOKBQGWAODHWIQ-GFCCVEGCSA-N -1 3 422.898 1.768 40 0 HDABHM O=C(N1CCOCC1)N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3)c(=O)[n-]2)C1 ZINC000018167592 560871329 /nfs/dbraw/zinc/87/13/29/560871329.db2.gz ZYDSCQKURQAKDT-INIZCTEOSA-N -1 3 423.477 1.607 40 0 HDABHM CC[C@@H]([N-]S(=O)(=O)c1nnc(NC(C)=O)s1)c1ccc(S(C)(=O)=O)cc1 ZINC000225630970 568658475 /nfs/dbraw/zinc/65/84/75/568658475.db2.gz LRSUOTOYSZPYKE-GFCCVEGCSA-N -1 3 418.522 1.330 40 0 HDABHM Cn1cc(-c2ccncc2)c(-c2cccc(CNC(=O)CC[C@@H]3NC(=O)[N-]C3=O)c2)n1 ZINC000257239506 568787307 /nfs/dbraw/zinc/78/73/07/568787307.db2.gz HPPQBHBMWMNGAY-SFHVURJKSA-N -1 3 418.457 1.754 40 0 HDABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1C ZINC000575424297 569026585 /nfs/dbraw/zinc/02/65/85/569026585.db2.gz UPCWWNXQPDKHGM-QZTJIDSGSA-N -1 3 424.544 1.982 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)[C@@H]4CC=CCC4)C3)[n-]c2=O)C1 ZINC000247516978 569315532 /nfs/dbraw/zinc/31/55/32/569315532.db2.gz KBMRRIMSAMVKRL-KGLIPLIRSA-N -1 3 406.508 1.172 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[n-]c2=O)C1 ZINC000253591310 569318182 /nfs/dbraw/zinc/31/81/82/569318182.db2.gz LVRSTJADIZHZKV-INWMFGNUSA-N -1 3 408.524 1.600 40 0 HDABHM COC(=O)[C@]([O-])(c1ccc(N2C(=O)C3=CCC=C[C@H]3C2=O)c(OC)c1)C(F)(F)F ZINC000012418952 569401100 /nfs/dbraw/zinc/40/11/00/569401100.db2.gz CWSJIUNCBPTRRM-SEDUGSJDSA-N -1 3 411.332 1.850 40 0 HDABHM CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818977 558289043 /nfs/dbraw/zinc/28/90/43/558289043.db2.gz CYXQQNMVEMSYPX-OAHLLOKOSA-N -1 3 424.461 1.783 40 0 HDABHM O=C1C[C@H](c2cc(=O)[n-]c(NCCN3CCOCC3)n2)CN1c1ccc(F)cc1 ZINC000019335287 558869639 /nfs/dbraw/zinc/86/96/39/558869639.db2.gz CGOXMZZKRHWYDC-AWEZNQCLSA-N -1 3 401.442 1.174 40 0 HDABHM O=C(Cc1ccccc1F)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019348042 558874075 /nfs/dbraw/zinc/87/40/75/558874075.db2.gz RFTWAYPTOXUGRW-INIZCTEOSA-N -1 3 424.476 1.762 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019451082 558889279 /nfs/dbraw/zinc/88/92/79/558889279.db2.gz JZLOKRRNKWNURH-INIZCTEOSA-N -1 3 408.524 1.330 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019520442 558901490 /nfs/dbraw/zinc/90/14/90/558901490.db2.gz IIOJOQAABIKJNV-MRXNPFEDSA-N -1 3 408.524 1.331 40 0 HDABHM COc1ccc(CN2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cc1O ZINC000019559728 558920973 /nfs/dbraw/zinc/92/09/73/558920973.db2.gz CQMPRCZNPCZMLR-MRXNPFEDSA-N -1 3 400.479 1.700 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCCCC3)[n-]c2=O)C1 ZINC000019572850 558931106 /nfs/dbraw/zinc/93/11/06/558931106.db2.gz WIWCYGWAOMGJAK-QGZVFWFLSA-N -1 3 422.551 1.722 40 0 HDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1cc(N2CCN(C)CC2)nc(C2CC2)n1 ZINC000019581124 558936652 /nfs/dbraw/zinc/93/66/52/558936652.db2.gz OIWMLKWXQGZPDJ-UHFFFAOYSA-N -1 3 420.539 1.232 40 0 HDABHM CCc1cc(C(=O)N2CC[C@](O)(c3ccc(C)cc3)C2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714553 558974527 /nfs/dbraw/zinc/97/45/27/558974527.db2.gz WLVRFYCPVXBKRQ-JOCHJYFZSA-N -1 3 408.458 1.226 40 0 HDABHM COCCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C(C)C)C3)cc(=O)[n-]2)CC1 ZINC000072399243 558976791 /nfs/dbraw/zinc/97/67/91/558976791.db2.gz BSFHEIUCSZZVBJ-QGZVFWFLSA-N -1 3 418.538 1.874 40 0 HDABHM CS(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[n-]2)C1 ZINC000006173126 560740012 /nfs/dbraw/zinc/74/00/12/560740012.db2.gz LOKBQGWAODHWIQ-LBPRGKRZSA-N -1 3 422.898 1.768 40 0 HDABHM O=C([O-])c1[nH]c(=O)n(-c2cccc(Br)c2)c(=O)c1CN1CCCCC1 ZINC000222665450 568522751 /nfs/dbraw/zinc/52/27/51/568522751.db2.gz FZEJQNCQLVJAOT-UHFFFAOYSA-N -1 3 408.252 1.972 40 0 HDABHM COc1cccc(OC)c1CNS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000223018783 568534443 /nfs/dbraw/zinc/53/44/43/568534443.db2.gz ZBLJYOWRAMVEBU-UHFFFAOYSA-N -1 3 400.478 1.554 40 0 HDABHM COCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1C ZINC000007361909 569337420 /nfs/dbraw/zinc/33/74/20/569337420.db2.gz JIPFKJWGPZCKAT-UHFFFAOYSA-N -1 3 408.476 1.946 40 0 HDABHM CC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)O[C@H](n3cnc4c3nc[n-]c4=O)[C@@H]2O1 ZINC000005037451 291192202 /nfs/dbraw/zinc/19/22/02/291192202.db2.gz KOXVVHBLTCPKDL-DRRHNWJESA-N -1 3 412.402 1.394 40 0 biogenic,in-vitro HDABHM COc1cc([C@@H]2CC(=O)c3cnc4c(c(=O)[n-]c(=O)n4C)c3C2)cc(OC)c1OC ZINC000019962312 558316007 /nfs/dbraw/zinc/31/60/07/558316007.db2.gz KZRCSNJZXKZLLY-JTQLQIEISA-N -1 3 411.414 1.560 40 0 HDABHM CCn1nc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c2ccccc2c1=O ZINC000012367425 558388541 /nfs/dbraw/zinc/38/85/41/558388541.db2.gz XCEHIKNRUZZGRT-CYBMUJFWSA-N -1 3 408.462 1.608 40 0 HDABHM Cc1ccc(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)cc1 ZINC000019135307 558846171 /nfs/dbraw/zinc/84/61/71/558846171.db2.gz UJWNLRLHKXNUSR-KRWDZBQOSA-N -1 3 416.503 1.786 40 0 HDABHM Cc1cccc(N2C[C@H](c3cc(=O)[n-]c(NCCN4CCCC4=O)n3)CC2=O)c1C ZINC000019235576 558854623 /nfs/dbraw/zinc/85/46/23/558854623.db2.gz CFIDTEJOBKPAQN-MRXNPFEDSA-N -1 3 409.490 1.942 40 0 HDABHM Cc1cnc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)cn1 ZINC000019238922 558857577 /nfs/dbraw/zinc/85/75/77/558857577.db2.gz NNLXWPLPALQYCB-GOSISDBHSA-N -1 3 422.489 1.530 40 0 HDABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)Cc1nn(C(C)C)c(=O)c3ccccc13)CC2 ZINC000019286399 558860428 /nfs/dbraw/zinc/86/04/28/558860428.db2.gz GWMSPWDQPODVMH-UHFFFAOYSA-N -1 3 407.474 1.539 40 0 HDABHM O=C(CCn1cccn1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CCC2)C3)C1 ZINC000019406074 558884974 /nfs/dbraw/zinc/88/49/74/558884974.db2.gz OCLXFFRHPBXTQP-MRXNPFEDSA-N -1 3 424.505 1.057 40 0 HDABHM C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019458348 558892476 /nfs/dbraw/zinc/89/24/76/558892476.db2.gz QHNWQEQDQRFAEE-GFCCVEGCSA-N -1 3 406.464 1.181 40 0 HDABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1 ZINC000019572616 558930638 /nfs/dbraw/zinc/93/06/38/558930638.db2.gz BGDONMDHVXLJDF-KRWDZBQOSA-N -1 3 416.503 1.455 40 0 HDABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)c3cccs3)[n-]c2=O)C1 ZINC000019572933 558931018 /nfs/dbraw/zinc/93/10/18/558931018.db2.gz RBUXCKQUZORVEL-AWEZNQCLSA-N -1 3 422.532 1.517 40 0 HDABHM Cc1c([C@H]2C[C@H](C(=O)Nc3cc(Cl)ccc3[O-])N(C)S(=O)(=O)N2)cnn1C ZINC000072335071 558936260 /nfs/dbraw/zinc/93/62/60/558936260.db2.gz QZQQLUSQGDISIK-TZMCWYRMSA-N -1 3 413.887 1.306 40 0 HDABHM C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cccc4nccnc24)C3)C[C@@H](C)O1 ZINC000072347300 558944076 /nfs/dbraw/zinc/94/40/76/558944076.db2.gz JJVKGAIXXXFJMT-HUUCEWRRSA-N -1 3 406.490 1.885 40 0 HDABHM COCCN1CCN(c2nc([C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc(=O)[n-]2)CC1 ZINC000019593431 558944660 /nfs/dbraw/zinc/94/46/60/558944660.db2.gz ILOWYNSEXUVZOO-HNNXBMFYSA-N -1 3 415.469 1.610 40 0 HDABHM COCCC(=O)N1CCC(c2nc([C@@H]3CCCN(C(=O)C4CC4)C3)cc(=O)[n-]2)CC1 ZINC000072399244 558976829 /nfs/dbraw/zinc/97/68/29/558976829.db2.gz AMRFEHTYVMDTSS-QGZVFWFLSA-N -1 3 416.522 1.628 40 0 HDABHM COC(=O)CN1C(=O)C(=Cc2ccc([O-])c(I)c2)NC1=S ZINC000409210521 560694833 /nfs/dbraw/zinc/69/48/33/560694833.db2.gz LCEZMCNTDWPXRA-UITAMQMPSA-N -1 3 418.212 1.227 40 0 HDABHM CCCCSC1=NN2C(=C([O-])c3ccc(OC)cc3)[NH+]=c3ccccc3=C2C(=O)[N-]1 ZINC000588225051 560742641 /nfs/dbraw/zinc/74/26/41/560742641.db2.gz KCKWMNAUOGLYJM-HXUWFJFHSA-N -1 3 422.510 1.882 40 0 HDABHM Cc1c(NS(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c(=O)n(-c2ccccc2)n1C ZINC000111135409 560895052 /nfs/dbraw/zinc/89/50/52/560895052.db2.gz ALUSZNQROXXLNW-UHFFFAOYSA-N -1 3 412.427 1.169 40 0 HDABHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@@H]3O)cc2)cc1C ZINC000575424298 569026548 /nfs/dbraw/zinc/02/65/48/569026548.db2.gz UPCWWNXQPDKHGM-ROUUACIJSA-N -1 3 424.544 1.982 40 0 HDABHM CCOC(=O)c1[n-]c(=O)[nH]c1COC(=O)[C@H](CCSC)NC(=O)c1ccccc1 ZINC000004523538 569323289 /nfs/dbraw/zinc/32/32/89/569323289.db2.gz UVOXCMXIUMFMGO-ZDUSSCGKSA-N -1 3 421.475 1.475 40 0 HDABHM CC1(C)O[C@H]2[C@@H](O1)[C@@H](n1cnc3c1nc[n-]c3=O)O[C@H]2COC(=O)c1ccccc1 ZINC000008672997 291192068 /nfs/dbraw/zinc/19/20/68/291192068.db2.gz KOXVVHBLTCPKDL-AZAGILFBSA-N -1 3 412.402 1.394 40 0 biogenic,in-vitro HDABHM O=C(NCCO)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408597706 557507912 /nfs/dbraw/zinc/50/79/12/557507912.db2.gz VZMNUFXIWGDUJB-HNNXBMFYSA-N -1 3 417.314 1.992 40 0 HDABHM COc1cc(C(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)cc(OC)c1OC ZINC000012367306 558388579 /nfs/dbraw/zinc/38/85/79/558388579.db2.gz UHURAKOZAIWHRI-LBPRGKRZSA-N -1 3 402.451 1.904 40 0 HDABHM Cc1ccc(C(=O)N2CC[C@H](c3nc4c(c(=O)[n-]3)CCN(S(C)(=O)=O)C4)C2)cc1 ZINC000019135160 558845923 /nfs/dbraw/zinc/84/59/23/558845923.db2.gz KOGFVIPEJCPCQM-HNNXBMFYSA-N -1 3 416.503 1.438 40 0 HDABHM Cn1nc(C(=O)N2CCc3nc(-c4ccncc4)[n-]c(=O)c3CC2)cc1C(F)(F)F ZINC000019288755 558861632 /nfs/dbraw/zinc/86/16/32/558861632.db2.gz BUJRNZYOICHQEG-UHFFFAOYSA-N -1 3 418.379 1.825 40 0 HDABHM O=C(Cc1ccc(F)cc1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019333157 558869053 /nfs/dbraw/zinc/86/90/53/558869053.db2.gz NGOZVIJCRFHVBP-MRXNPFEDSA-N -1 3 424.476 1.762 40 0 HDABHM O=c1[n-]c(-c2cccnc2)nc2c1CN(Cc1ccnc(N3CCOCC3)n1)CC2 ZINC000019341210 558871794 /nfs/dbraw/zinc/87/17/94/558871794.db2.gz AXZAIWNOQLRAQA-UHFFFAOYSA-N -1 3 405.462 1.017 40 0 HDABHM O=C(CCn1cccn1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CCC2)C3)C1 ZINC000019406077 558885002 /nfs/dbraw/zinc/88/50/02/558885002.db2.gz OCLXFFRHPBXTQP-INIZCTEOSA-N -1 3 424.505 1.057 40 0 HDABHM CC(C)N1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)N(C)C)C4)[n-]n3c(=O)c2C1 ZINC000019448103 558886709 /nfs/dbraw/zinc/88/67/09/558886709.db2.gz BWWPLPVZRPSPSU-AWEZNQCLSA-N -1 3 422.555 1.187 40 0 HDABHM CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019451092 558889318 /nfs/dbraw/zinc/88/93/18/558889318.db2.gz FZUYKHBCVCZMPZ-QGZVFWFLSA-N -1 3 422.551 1.720 40 0 HDABHM CC(C)c1cc(C(=O)N2CC[C@@H](c3nc4c(c(=O)[n-]3)CCN(C(=O)C3CC3)C4)C2)[nH]n1 ZINC000019451739 558889639 /nfs/dbraw/zinc/88/96/39/558889639.db2.gz GFVQUGMWUHTZNJ-CQSZACIVSA-N -1 3 424.505 1.541 40 0 HDABHM C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019458350 558892433 /nfs/dbraw/zinc/89/24/33/558892433.db2.gz QHNWQEQDQRFAEE-LBPRGKRZSA-N -1 3 406.464 1.181 40 0 HDABHM CCSc1ncc(CN2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cn1 ZINC000019520525 558901436 /nfs/dbraw/zinc/90/14/36/558901436.db2.gz UNDOSAITFRMHOV-MRXNPFEDSA-N -1 3 416.551 1.888 40 0 HDABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)[C@@H]3C[C@@H]3C)[n-]c2=O)C1 ZINC000019520439 558901444 /nfs/dbraw/zinc/90/14/44/558901444.db2.gz LVRSTJADIZHZKV-BJJXKVORSA-N -1 3 408.524 1.187 40 0 HDABHM COc1cc(CN2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)cc(OC)c1OC ZINC000019549894 558914717 /nfs/dbraw/zinc/91/47/17/558914717.db2.gz KWXPGNXHGBSKIN-UHFFFAOYSA-N -1 3 423.473 1.854 40 0 HDABHM C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(C(=O)Cc2ccccc2F)C3)C[C@H](C)O1 ZINC000072346960 558943741 /nfs/dbraw/zinc/94/37/41/558943741.db2.gz ZHMMWGGYKLBMPX-OKILXGFUSA-N -1 3 400.454 1.650 40 0 HDABHM COC[C@@H](C)N(Cc1ccccc1F)C(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000019662646 558953655 /nfs/dbraw/zinc/95/36/55/558953655.db2.gz KQYVOVHOFRLNLQ-CYBMUJFWSA-N -1 3 414.437 1.747 40 0 HDABHM COC[C@H](C)N(Cc1ccccc1F)C(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000019662648 558953674 /nfs/dbraw/zinc/95/36/74/558953674.db2.gz KQYVOVHOFRLNLQ-ZDUSSCGKSA-N -1 3 414.437 1.747 40 0 HDABHM Cc1ccc([C@]2(O)CCN(C(=O)c3cc(C(C)C)nc4c3c(=O)[n-]c(=O)n4C)C2)cc1 ZINC000019714531 558974599 /nfs/dbraw/zinc/97/45/99/558974599.db2.gz WWMIENRZLQVSFE-QHCPKHFHSA-N -1 3 422.485 1.787 40 0 HDABHM COc1nn(Cc2cc(=O)[n-]c(N(C)CCc3ccccn3)n2)c(=O)c2ccccc21 ZINC000019717550 558980270 /nfs/dbraw/zinc/98/02/70/558980270.db2.gz HHVUDBYHDZIPQC-UHFFFAOYSA-N -1 3 418.457 1.611 40 0 HDABHM Cc1ccc([O-])c(C(=O)N2CCC3(CO[C@@H](CN4CCN(C)C(=O)C4)C3)CC2)c1 ZINC000585105105 559027444 /nfs/dbraw/zinc/02/74/44/559027444.db2.gz YDTBSQUSLXFXQE-QGZVFWFLSA-N -1 3 401.507 1.486 40 0 HDABHM Cn1cc(-c2ccncc2)c(-c2cccc(CNC(=O)CC[C@H]3NC(=O)[N-]C3=O)c2)n1 ZINC000257239505 568787241 /nfs/dbraw/zinc/78/72/41/568787241.db2.gz HPPQBHBMWMNGAY-GOSISDBHSA-N -1 3 418.457 1.754 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1C ZINC000575423843 569026458 /nfs/dbraw/zinc/02/64/58/569026458.db2.gz RMGWONCGZBESIN-ZWKOTPCHSA-N -1 3 410.517 1.674 40 0 HDABHM O=C([C@H]1CCCO1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(Cc1ccncc1)C2 ZINC000019405354 569345438 /nfs/dbraw/zinc/34/54/38/569345438.db2.gz XGDKWXQCTSBJTQ-WOJBJXKFSA-N -1 3 423.517 1.956 40 0 HDABHM 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CCc1cc(=O)[n-]c(NC2CCN(Cc3nnnn3Cc3ccc(OC)cc3)CC2)n1 ZINC000057721333 568496138 /nfs/dbraw/zinc/49/61/38/568496138.db2.gz HLADOXRVYRHWFR-UHFFFAOYSA-N -1 3 424.509 1.452 40 0 HDABHM O=C([O-])c1[nH]c(=O)n(-c2ccc(Br)cc2)c(=O)c1CN1CCCCC1 ZINC000222665919 568522867 /nfs/dbraw/zinc/52/28/67/568522867.db2.gz IWBTVEPTUIEFCD-UHFFFAOYSA-N -1 3 408.252 1.972 40 0 HDABHM O=C(CN1CCCCCC1=O)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2 ZINC000257303838 568805679 /nfs/dbraw/zinc/80/56/79/568805679.db2.gz SIYIEKAJUZFCQU-XCLFUZPHSA-N -1 3 404.467 1.586 40 0 HDABHM Cc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc([O-])c2)C3)n1 ZINC000306140096 568901859 /nfs/dbraw/zinc/90/18/59/568901859.db2.gz UJVFIOMIENWRNS-OAHLLOKOSA-N -1 3 403.460 1.199 40 0 HDABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N[C@H]3CS(=O)(=O)C[C@H]3O)cc2)c1 ZINC000575426648 569027200 /nfs/dbraw/zinc/02/72/00/569027200.db2.gz XSHUMJMTMBECSB-DLBZAZTESA-N -1 3 410.517 1.674 40 0 HDABHM CN(C)CCNc1nc(NNc2ccc(S(=O)(=O)[O-])cc2)cc(C(F)(F)F)n1 ZINC000328969416 571304724 /nfs/dbraw/zinc/30/47/24/571304724.db2.gz DDSRWGDDOXQVFF-UHFFFAOYSA-N -1 3 420.417 2.155 40 0 HDABHM Cc1nnc([N-]c2cc([C@H]3CCCN(C(=O)/C=C/CN(C)C)C3)nc(C)n2)s1 ZINC000585292827 571310397 /nfs/dbraw/zinc/31/03/97/571310397.db2.gz SPISVNRIKVJRFU-VFADXPBXSA-N -1 3 401.540 2.512 40 0 HDABHM CC1(C)O[C@@H]2[C@H](O1)[C@H](COC(=O)c1ccccc1)O[C@H]2n1cnc2c1nc[n-]c2=O ZINC000016041012 291192043 /nfs/dbraw/zinc/19/20/43/291192043.db2.gz KOXVVHBLTCPKDL-KDQZPGIASA-N -1 3 412.402 1.394 40 0 biogenic,in-vitro HDABHM CCOC(=O)CSc1[n-]c(NC(=S)Nc2ccccc2)c(C(N)=O)c1C(N)=O ZINC000001638058 557277992 /nfs/dbraw/zinc/27/79/92/557277992.db2.gz WCVNWBWRMZMEAT-UHFFFAOYSA-N -1 3 421.504 1.677 40 0 HDABHM O=C(NCCO)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000408597707 557507906 /nfs/dbraw/zinc/50/79/06/557507906.db2.gz VZMNUFXIWGDUJB-OAHLLOKOSA-N -1 3 417.314 1.992 40 0 HDABHM Cc1ccc(S(=O)(=O)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)cc1 ZINC000006487523 557704935 /nfs/dbraw/zinc/70/49/35/557704935.db2.gz 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560093018 /nfs/dbraw/zinc/09/30/18/560093018.db2.gz NCRUTGSGXOUZQW-OALUTQOASA-N -1 3 403.523 1.785 40 0 biogenic,in-vitro HDABHM Cc1nc(NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)[n-]c(=O)c1C ZINC000005625779 560627941 /nfs/dbraw/zinc/62/79/41/560627941.db2.gz SORKEVBLVMFQLO-UHFFFAOYSA-N -1 3 413.478 1.673 40 0 HDABHM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCN2CCCC2)s1 ZINC000225135020 568617137 /nfs/dbraw/zinc/61/71/37/568617137.db2.gz MPMARSUYCKRFLT-UHFFFAOYSA-N -1 3 409.537 1.863 40 0 HDABHM COc1ccc(NC(=O)[C@](C)([N-]S(C)(=O)=O)c2ccc(F)cc2)cc1C(N)=O ZINC000225958757 568689196 /nfs/dbraw/zinc/68/91/96/568689196.db2.gz OFOYJOKSISOZBG-GOSISDBHSA-N -1 3 409.439 1.336 40 0 HDABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)c(C)c1 ZINC000575425577 569026940 /nfs/dbraw/zinc/02/69/40/569026940.db2.gz SUJKHZLEWQRKBK-SJORKVTESA-N -1 3 410.517 1.674 40 0 HDABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N[C@@H]3CS(=O)(=O)C[C@H]3O)cc2)cc1 ZINC000575426587 569027229 /nfs/dbraw/zinc/02/72/29/569027229.db2.gz 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