smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C[C@H]2[C@@H](CCN2C(=O)c2c(C)noc2C)C1 ZINC000585107669 342212977 /nfs/dbraw/zinc/21/29/77/342212977.db2.gz NOGZLSWUBBWLDB-STQMWFEESA-N 0 1 293.367 1.084 40 0 CDABMN COC(=O)[C@@H]1CCCCC[C@H]1NCc1nncn1C ZINC000162451554 342436822 /nfs/dbraw/zinc/43/68/22/342436822.db2.gz NOPBUMJJSUYNKX-GHMZBOCLSA-N 0 1 266.345 1.027 40 0 CDABMN Cn1nccc1CN1CC[C@H](C(=O)NC2CCCC2)C1 ZINC000019747718 356499075 /nfs/dbraw/zinc/49/90/75/356499075.db2.gz IXLJBQOHRCXNJD-LBPRGKRZSA-N 0 1 276.384 1.301 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CCO)C1 ZINC000079407885 356990913 /nfs/dbraw/zinc/99/09/13/356990913.db2.gz BRWKKMOAWMMRAM-LLVKDONJSA-N 0 1 258.362 1.310 40 0 CDABMN CCN1CC[NH+](CCCOc2cccc(C(=O)[O-])c2)CC1 ZINC000019798146 358142907 /nfs/dbraw/zinc/14/29/07/358142907.db2.gz OEKHZYJIKFOGIX-UHFFFAOYSA-N 0 1 292.379 1.791 40 0 CDABMN CCN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000023249176 359224322 /nfs/dbraw/zinc/22/43/22/359224322.db2.gz KXFIPXBMCSGYBK-UHFFFAOYSA-N 0 1 272.352 1.061 40 0 CDABMN CC(=O)c1c(O)cc(C)n(-c2ccccc2N)c1=O ZINC000016768669 366914109 /nfs/dbraw/zinc/91/41/09/366914109.db2.gz PEPGNOGOZPUFBL-UHFFFAOYSA-N 0 1 258.277 1.636 40 0 CDABMN C[C@H](C(=O)[O-])[N@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000225448708 374411873 /nfs/dbraw/zinc/41/18/73/374411873.db2.gz JOUZZUXBZIFPPK-GFCCVEGCSA-N 0 1 280.343 1.807 40 0 CDABMN Cc1nccc([C@@H]2CCCN(C(=O)c3cnc[nH]3)C2)n1 ZINC000257340423 190036761 /nfs/dbraw/zinc/03/67/61/190036761.db2.gz ZGANYXZHLDBGJN-LLVKDONJSA-N 0 1 271.324 1.528 40 0 CDABMN O=C1NC(=O)/C(=C/c2c(O)ccc3ccccc32)N1 ZINC000013125795 296355973 /nfs/dbraw/zinc/35/59/73/296355973.db2.gz BCCDBDKOOIMJAC-XFFZJAGNSA-N 0 1 254.245 1.726 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2ccc(F)cc2F)n1 ZINC000085385950 390638823 /nfs/dbraw/zinc/63/88/23/390638823.db2.gz BOBISQSVXTWRGH-UHFFFAOYSA-N 0 1 283.234 1.839 40 0 CDABMN COc1ccc([C@H](N)c2n[nH]c(C3CC3)n2)cc1OC ZINC000095533874 390609047 /nfs/dbraw/zinc/60/90/47/390609047.db2.gz SMAZMJHDQCNWDK-LBPRGKRZSA-N 0 1 274.324 1.747 40 0 CDABMN CCS(=O)(=O)N1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004703365 286667281 /nfs/dbraw/zinc/66/72/81/286667281.db2.gz QWYOZARWPQFUCL-XQQFMLRXSA-N 0 1 272.414 1.142 40 0 CDABMN Cc1ncc(C(=O)OC[C@H]2CN(CC(C)C)CCO2)s1 ZINC000077957491 177312955 /nfs/dbraw/zinc/31/29/55/177312955.db2.gz MXHYTRMDMIOAFF-GFCCVEGCSA-N 0 1 298.408 1.965 40 0 CDABMN c1cncc(CNCc2cnc(N3CCCC3)nc2)c1 ZINC000062717795 262303187 /nfs/dbraw/zinc/30/31/87/262303187.db2.gz UOPJSZOBENLSIS-UHFFFAOYSA-N 0 1 269.352 1.762 40 0 CDABMN Cc1cc(N(C)C)nc(C2CN([C@H]3CCCC[C@H]3O)C2)n1 ZINC000257269342 327130769 /nfs/dbraw/zinc/13/07/69/327130769.db2.gz MPOHUWMSQJCKNX-UONOGXRCSA-N 0 1 290.411 1.554 40 0 CDABMN Cc1n[nH]c(C2CN(c3cc(C4CC4)ncn3)C2)n1 ZINC000895331067 619577150 /nfs/dbraw/zinc/57/71/50/619577150.db2.gz UUSGPHIZLXVMKF-UHFFFAOYSA-N 0 1 256.313 1.384 40 0 CDABMN Cc1nc(C2CN(c3cc(C4CC4)ncn3)C2)n[nH]1 ZINC000895331067 619577156 /nfs/dbraw/zinc/57/71/56/619577156.db2.gz UUSGPHIZLXVMKF-UHFFFAOYSA-N 0 1 256.313 1.384 40 0 CDABMN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@H]2O1 ZINC000096042742 185070399 /nfs/dbraw/zinc/07/03/99/185070399.db2.gz RZSWMCDSVKPWOO-YNEHKIRRSA-N 0 1 280.393 1.474 40 0 CDABMN Cn1cc(CN2CCC3(CCCC(=O)N3)CC2)cn1 ZINC000096047386 185072507 /nfs/dbraw/zinc/07/25/07/185072507.db2.gz FTPRLZKRDKUSCL-UHFFFAOYSA-N 0 1 262.357 1.055 40 0 CDABMN Cc1noc([C@H]2C[C@H]3OCC[C@H]3[N@@H+](CC3CC3)C2)n1 ZINC000096057637 185078110 /nfs/dbraw/zinc/07/81/10/185078110.db2.gz JKYKMEWNVGMOKB-YNEHKIRRSA-N 0 1 263.341 1.735 40 0 CDABMN OC[C@@H]1CCn2nccc2C[N@H+]1CCc1ccccc1 ZINC000585097386 342211521 /nfs/dbraw/zinc/21/15/21/342211521.db2.gz KOVSWBFZOVPGIX-INIZCTEOSA-N 0 1 271.364 1.692 40 0 CDABMN CN1CCCC[C@H]1c1cncc(N2CCC(O)CC2)n1 ZINC000257219764 362578158 /nfs/dbraw/zinc/57/81/58/362578158.db2.gz DIAMEFHLHFWNEJ-AWEZNQCLSA-N 0 1 276.384 1.595 40 0 CDABMN CN1CCN(C(=S)c2ccc(O)c(Cl)c2)CC1 ZINC000008091784 348733399 /nfs/dbraw/zinc/73/33/99/348733399.db2.gz ZNIIBYHUJHAFNW-UHFFFAOYSA-N 0 1 270.785 1.969 40 0 CDABMN COCC[C@H]1CO[C@]2(CCN(Cc3[nH]cnc3C)C2)C1 ZINC000107784975 186190797 /nfs/dbraw/zinc/19/07/97/186190797.db2.gz ANNNFYNOQVMSNQ-UKRRQHHQSA-N 0 1 279.384 1.736 40 0 CDABMN O=c1c2cccnc2ncn1CCN1CCCCC1 ZINC000001617223 355941719 /nfs/dbraw/zinc/94/17/19/355941719.db2.gz ZVMZHROEWYWOJY-UHFFFAOYSA-N 0 1 258.325 1.277 40 0 CDABMN COc1ccccc1CN1CCc2nc(C)[nH]c(=O)c2C1 ZINC000012113716 356287154 /nfs/dbraw/zinc/28/71/54/356287154.db2.gz FYZMAEXSENNAHW-UHFFFAOYSA-N 0 1 285.347 1.645 40 0 CDABMN O=C(CN1CCC(n2cnc3cccnc32)CC1)NC1CC1 ZINC000012114666 356287844 /nfs/dbraw/zinc/28/78/44/356287844.db2.gz DUDPCYCDXJRJPI-UHFFFAOYSA-N 0 1 299.378 1.347 40 0 CDABMN COc1cc(/C=C2\NC(=O)NC2=O)cc(Cl)c1OC ZINC000016195136 356434310 /nfs/dbraw/zinc/43/43/10/356434310.db2.gz PJBOFNGACMFHRO-YWEYNIOJSA-N 0 1 282.683 1.538 40 0 CDABMN CCNC(=O)Nc1cc(S(=O)(=O)CC)ccc1O ZINC000019014994 356474533 /nfs/dbraw/zinc/47/45/33/356474533.db2.gz QODVYQZWDRJMDR-UHFFFAOYSA-N 0 1 272.326 1.327 40 0 CDABMN O=C(CC1CC1)N1CCn2cc(CN3CCCC3)nc2C1 ZINC000096197245 358716580 /nfs/dbraw/zinc/71/65/80/358716580.db2.gz WUSFHUWZRVHOGS-UHFFFAOYSA-N 0 1 288.395 1.621 40 0 CDABMN Cc1cc(C)nc(N2CC(c3cc(=O)n(C)[nH]3)C2)n1 ZINC000100685264 358833281 /nfs/dbraw/zinc/83/32/81/358833281.db2.gz MLOVISSQFGTMBC-UHFFFAOYSA-N 0 1 259.313 1.136 40 0 CDABMN CNC(=S)N1CCN(C2CCSCC2)CC1 ZINC000225217326 359561074 /nfs/dbraw/zinc/56/10/74/359561074.db2.gz UBVWHJQJIIZRCB-UHFFFAOYSA-N 0 1 259.444 1.004 40 0 CDABMN CN1CCN(c2ccc(NC(=O)C(F)(F)F)cc2)CC1 ZINC000007387822 364883504 /nfs/dbraw/zinc/88/35/04/364883504.db2.gz ZDDRGCPKWMLOHV-UHFFFAOYSA-N 0 1 287.285 1.939 40 0 CDABMN COCCN1CC[C@H](NC(=O)c2conc2C(C)C)C1 ZINC000528470190 367853241 /nfs/dbraw/zinc/85/32/41/367853241.db2.gz DCRBVWFFROLXOX-NSHDSACASA-N 0 1 281.356 1.249 40 0 CDABMN CCCn1nccc1[C@H]1CCC[N@H+]1CCC(=O)[O-] ZINC000012398694 284133518 /nfs/dbraw/zinc/13/35/18/284133518.db2.gz XHHVTERRNBTBTP-LLVKDONJSA-N 0 1 251.330 1.905 40 0 CDABMN C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000225453810 374429249 /nfs/dbraw/zinc/42/92/49/374429249.db2.gz NTYPKJXETYHLKQ-ZFWWWQNUSA-N 0 1 276.380 1.913 40 0 CDABMN C[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000225453810 374429253 /nfs/dbraw/zinc/42/92/53/374429253.db2.gz NTYPKJXETYHLKQ-ZFWWWQNUSA-N 0 1 276.380 1.913 40 0 CDABMN COC[C@@H]1CCN(C)C2(CN(C(=O)C3=CCCC3)C2)C1 ZINC000306125652 374967865 /nfs/dbraw/zinc/96/78/65/374967865.db2.gz CXAXWKHAPXZOAJ-CYBMUJFWSA-N 0 1 278.396 1.666 40 0 CDABMN C[C@]1(C(=O)NCc2cccc(Cl)c2)CNCCO1 ZINC000257273350 190025120 /nfs/dbraw/zinc/02/51/20/190025120.db2.gz NGENFUUDBABUBY-CYBMUJFWSA-N 0 1 268.744 1.335 40 0 CDABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccc(Cl)c2)[NH2+]1 ZINC000005818925 304205864 /nfs/dbraw/zinc/20/58/64/304205864.db2.gz BIDMUIBVIOSXBB-MNOVXSKESA-N 0 1 277.711 1.751 40 0 CDABMN O=C([O-])c1ccc(OCCC[NH+]2CCOCC2)cc1 ZINC000008731493 170350994 /nfs/dbraw/zinc/35/09/94/170350994.db2.gz LNCKGKMBUWHFGQ-UHFFFAOYSA-N 0 1 265.309 1.486 40 0 CDABMN C[C@@H]1CN(C(=S)Nc2ccccc2)[C@@H](C)CN1CCO ZINC000035333365 172131485 /nfs/dbraw/zinc/13/14/85/172131485.db2.gz NXZQMQODJDGJBC-OLZOCXBDSA-N 0 1 293.436 1.770 40 0 CDABMN Cc1nnsc1C(=O)N1CCCN(CC2CC2)CC1 ZINC000072254211 176350858 /nfs/dbraw/zinc/35/08/58/176350858.db2.gz OWIKNPHSHQHLNY-UHFFFAOYSA-N 0 1 280.397 1.404 40 0 CDABMN O=C(NC1CCCC1)c1cc([C@H]2CCCCN2)n[nH]1 ZINC000072348360 176373078 /nfs/dbraw/zinc/37/30/78/176373078.db2.gz IZAWHIVIISOUDZ-LLVKDONJSA-N 0 1 262.357 1.897 40 0 CDABMN CCNC(=O)c1cc(C)nc([C@H]2CCCN(C)C2)n1 ZINC000072369341 176384119 /nfs/dbraw/zinc/38/41/19/176384119.db2.gz PEKHDQRPUNSAAA-NSHDSACASA-N 0 1 262.357 1.344 40 0 CDABMN Cn1cc(CN2CC(c3[nH]nc4ncccc43)C2)cn1 ZINC000072385827 176390592 /nfs/dbraw/zinc/39/05/92/176390592.db2.gz ICUDJMRIIQWTDK-UHFFFAOYSA-N 0 1 268.324 1.291 40 0 CDABMN C[C@@H](C(N)=O)N(C)CCc1ccc(Br)cc1 ZINC000078611033 177360103 /nfs/dbraw/zinc/36/01/03/177360103.db2.gz HQSMPCGVNBBRDV-VIFPVBQESA-N 0 1 285.185 1.797 40 0 CDABMN CCc1nc(SCC(=O)Nc2ccccn2)n[nH]1 ZINC000007365857 261380192 /nfs/dbraw/zinc/38/01/92/261380192.db2.gz VOFFNRUCIAEPSM-UHFFFAOYSA-N 0 1 263.326 1.493 40 0 CDABMN CCc1n[nH]c(SCC(=O)Nc2ccccn2)n1 ZINC000007365857 261380194 /nfs/dbraw/zinc/38/01/94/261380194.db2.gz VOFFNRUCIAEPSM-UHFFFAOYSA-N 0 1 263.326 1.493 40 0 CDABMN CCCNc1ncc(CNCc2cccnc2)cn1 ZINC000062717680 262302443 /nfs/dbraw/zinc/30/24/43/262302443.db2.gz HVGFHIXASJOQSG-UHFFFAOYSA-N 0 1 257.341 1.983 40 0 CDABMN Cc1nc2c(ncnc2N2CCN(c3ccccn3)CC2)[nH]1 ZINC000046087321 423942434 /nfs/dbraw/zinc/94/24/34/423942434.db2.gz LHLNYSGZLTZVRW-UHFFFAOYSA-N 0 1 295.350 1.383 40 0 CDABMN C[NH+]1CCN(C(=O)c2cccc3cccc(C(=O)[O-])c32)CC1 ZINC000001590199 290031868 /nfs/dbraw/zinc/03/18/68/290031868.db2.gz GHKVSHCCNQCYIP-UHFFFAOYSA-N 0 1 298.342 1.926 40 0 CDABMN CN(C)[C@@H]1COC[C@H]1Oc1ncccc1C(F)(F)F ZINC000585655241 1160096698 /nfs/dbraw/zinc/09/66/98/1160096698.db2.gz YNUVPMRUSIGQQU-NXEZZACHSA-N 0 1 276.258 1.808 40 0 CDABMN CCOc1cc([C@@H](N)c2n[nH]c(CC)n2)ccc1OC ZINC000095534444 185006784 /nfs/dbraw/zinc/00/67/84/185006784.db2.gz HYTNUIIQHDZMSH-CYBMUJFWSA-N 0 1 276.340 1.823 40 0 CDABMN Cc1nnc([C@H]2C[C@@H]3CCN(Cc4cccnc4)C[C@H]3O2)[nH]1 ZINC000096046204 185071834 /nfs/dbraw/zinc/07/18/34/185071834.db2.gz WGZNBQCNVHNYKM-RRFJBIMHSA-N 0 1 299.378 1.860 40 0 CDABMN Cc1nc([C@H]2C[C@@H]3CCN(Cc4cccnc4)C[C@H]3O2)n[nH]1 ZINC000096046204 185071836 /nfs/dbraw/zinc/07/18/36/185071836.db2.gz WGZNBQCNVHNYKM-RRFJBIMHSA-N 0 1 299.378 1.860 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@@]2(CO1)CCCN(Cc1ccco1)C2 ZINC000096048879 185072861 /nfs/dbraw/zinc/07/28/61/185072861.db2.gz DWKSADKZWDYAEX-ZBFHGGJFSA-N 0 1 292.379 1.739 40 0 CDABMN CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCCCN1C ZINC000585180140 342232601 /nfs/dbraw/zinc/23/26/01/342232601.db2.gz LYEKQFXKCBKZEO-LBPRGKRZSA-N 0 1 287.367 1.588 40 0 CDABMN COC[C@H]1CCC[N@@H+](CC(=O)NCc2cccs2)C1 ZINC000079090936 362139006 /nfs/dbraw/zinc/13/90/06/362139006.db2.gz XNCWSQMXYLXBBQ-LBPRGKRZSA-N 0 1 282.409 1.723 40 0 CDABMN COC[C@H]1CCCN(CC(=O)NCc2cccs2)C1 ZINC000079090936 362139011 /nfs/dbraw/zinc/13/90/11/362139011.db2.gz XNCWSQMXYLXBBQ-LBPRGKRZSA-N 0 1 282.409 1.723 40 0 CDABMN Cc1ccnn1CCNC(=O)c1[nH]nc2c1C[C@@H](C)CC2 ZINC000012143650 356288704 /nfs/dbraw/zinc/28/87/04/356288704.db2.gz NRCWWJXLLLJBMP-JTQLQIEISA-N 0 1 287.367 1.469 40 0 CDABMN Cn1cc([C@H]2CN(Cc3nccs3)C[C@@H]2C(N)=O)cn1 ZINC000329030454 202158871 /nfs/dbraw/zinc/15/88/71/202158871.db2.gz PMBZCYPPUDNMMQ-MNOVXSKESA-N 0 1 291.380 1.627 40 0 CDABMN COC[C@H](O)CN1CCN(c2ccc(C)cc2)CC1 ZINC000031666617 356767588 /nfs/dbraw/zinc/76/75/88/356767588.db2.gz LGGVZZAMPTWNBW-OAHLLOKOSA-N 0 1 264.369 1.124 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H](CNC(=O)OCc2ccccc2)C1 ZINC000079413589 356993965 /nfs/dbraw/zinc/99/39/65/356993965.db2.gz AADDTSQKHCTCIU-ZDUSSCGKSA-N 0 1 292.335 1.319 40 0 CDABMN COC[C@H]1Cn2ccnc2CN(CC2CCOCC2)C1 ZINC000096059106 358707472 /nfs/dbraw/zinc/70/74/72/358707472.db2.gz IVCVEMHAXISAOH-CQSZACIVSA-N 0 1 279.384 1.388 40 0 CDABMN COCCN1CCN(Cc2ccncc2)c2ncccc2C1 ZINC000096198979 358717548 /nfs/dbraw/zinc/71/75/48/358717548.db2.gz JMTODIXSWRGGJZ-UHFFFAOYSA-N 0 1 298.390 1.945 40 0 CDABMN COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccco1 ZINC000013556246 366482034 /nfs/dbraw/zinc/48/20/34/366482034.db2.gz RHPHIDDIYSRLDB-SECBINFHSA-N 0 1 252.295 1.245 40 0 CDABMN CC(=O)Nc1ccc(Oc2nc(C)cc(=O)[nH]2)cc1 ZINC000226823463 364193252 /nfs/dbraw/zinc/19/32/52/364193252.db2.gz HKEWBNRNQKMYCJ-UHFFFAOYSA-N 0 1 259.265 1.829 40 0 CDABMN Cc1cc(S(=O)(=O)N[C@@H](C)c2nnc[nH]2)sc1C ZINC000272199488 365127848 /nfs/dbraw/zinc/12/78/48/365127848.db2.gz XMZIQDTVSCLKMC-ZETCQYMHSA-N 0 1 286.382 1.523 40 0 CDABMN Cc1ccc(C(C)(C)C(=O)NCc2nnc[nH]2)cc1 ZINC000078914935 374739469 /nfs/dbraw/zinc/73/94/69/374739469.db2.gz LGNNWVYTJJNOKI-UHFFFAOYSA-N 0 1 258.325 1.707 40 0 CDABMN C[C@H](Cc1ccccc1)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000132084462 375402070 /nfs/dbraw/zinc/40/20/70/375402070.db2.gz AMHRAJYPBBKZIT-UKRRQHHQSA-N 0 1 281.421 1.984 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cnco2)C1 ZINC000257201092 190010528 /nfs/dbraw/zinc/01/05/28/190010528.db2.gz AGGATFGFBWVZLB-NSHDSACASA-N 0 1 274.324 1.801 40 0 CDABMN CNc1cc([C@H]2CCCN(C(=O)CN(C)C)C2)ccn1 ZINC000257206197 190011619 /nfs/dbraw/zinc/01/16/19/190011619.db2.gz BCGQIAXBMAVGFI-ZDUSSCGKSA-N 0 1 276.384 1.391 40 0 CDABMN CNC(=O)CCc1cc([C@@H]2CCCCN2C)nc(C)n1 ZINC000257280381 190025638 /nfs/dbraw/zinc/02/56/38/190025638.db2.gz OKPWHHIPXPQYQJ-AWEZNQCLSA-N 0 1 276.384 1.620 40 0 CDABMN CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCCN2)n1 ZINC000257274629 190024992 /nfs/dbraw/zinc/02/49/92/190024992.db2.gz NLXYJVHTTCTECM-ZDUSSCGKSA-N 0 1 291.399 1.336 40 0 CDABMN CCS(=O)(=O)C[C@H](N)c1ccc(Br)cc1 ZINC000096524747 390539936 /nfs/dbraw/zinc/53/99/36/390539936.db2.gz MZTCQHNWSRGLBA-JTQLQIEISA-N 0 1 292.198 1.884 40 0 CDABMN CNCc1nnc2ccc(-c3cccc(F)c3)nn21 ZINC000096530164 390542123 /nfs/dbraw/zinc/54/21/23/390542123.db2.gz BJRPHUDDBKFJQN-UHFFFAOYSA-N 0 1 257.272 1.650 40 0 CDABMN O=c1ccn(Cc2nn[nH]n2)c2c1cccc2C(F)(F)F ZINC000040175733 174201515 /nfs/dbraw/zinc/20/15/15/174201515.db2.gz DCJHNQBXZNNZEV-UHFFFAOYSA-N 0 1 295.224 1.582 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1Cc1cccnc1 ZINC000072366137 176381304 /nfs/dbraw/zinc/38/13/04/176381304.db2.gz MYLUZXCWYKFRKB-CYBMUJFWSA-N 0 1 285.351 1.501 40 0 CDABMN CC(=O)N1CCC[C@H]1c1nccnc1Nc1ncccn1 ZINC000072384628 176388775 /nfs/dbraw/zinc/38/87/75/176388775.db2.gz SZVZIIUBSSZYKF-NSHDSACASA-N 0 1 284.323 1.694 40 0 CDABMN OCCc1cc([C@H]2CCCN2Cc2ccncc2)n[nH]1 ZINC000072385028 176389384 /nfs/dbraw/zinc/38/93/84/176389384.db2.gz ALSNTZHISSQRRP-OAHLLOKOSA-N 0 1 272.352 1.677 40 0 CDABMN COc1ccccc1-n1c(C)nc2[nH]ncc2c1=O ZINC000005478807 295344862 /nfs/dbraw/zinc/34/48/62/295344862.db2.gz ZNOHTERAXAFWFN-UHFFFAOYSA-N 0 1 256.265 1.426 40 0 CDABMN COc1ccccc1S(=O)(=O)N1CCN[C@H](C(C)C)C1 ZINC000199857854 482946272 /nfs/dbraw/zinc/94/62/72/482946272.db2.gz PTVOCOVXAHRBLC-LBPRGKRZSA-N 0 1 298.408 1.314 40 0 CDABMN CCn1cc(Cl)cc1C(=O)N(C)Cc1n[nH]c(=O)o1 ZINC000899169940 622081724 /nfs/dbraw/zinc/08/17/24/622081724.db2.gz IJKKTCZSAMNKRQ-UHFFFAOYSA-N 0 1 284.703 1.522 40 0 CDABMN CCN1OC2(CC1=O)CCN(Cc1cccnc1)CC2 ZINC001549166147 968052964 /nfs/dbraw/zinc/05/29/64/968052964.db2.gz AQYXPWGGBPMSTF-UHFFFAOYSA-N 0 1 275.352 1.600 40 0 CDABMN Cc1ccc(-c2ccc3nnc(CN)n3n2)cc1C ZINC000058021768 365606935 /nfs/dbraw/zinc/60/69/35/365606935.db2.gz QTYWRJPZBNFUBT-UHFFFAOYSA-N 0 1 253.309 1.867 40 0 CDABMN CC(C)NC(=O)N1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000096070831 185086811 /nfs/dbraw/zinc/08/68/11/185086811.db2.gz ALXFEZTUEJNAFO-UHFFFAOYSA-N 0 1 288.395 1.707 40 0 CDABMN Cc1ccc(F)c(N2CCC(NC(=O)CN(C)C)CC2)c1 ZINC000165849109 342084467 /nfs/dbraw/zinc/08/44/67/342084467.db2.gz MDLDAAOIUYXSAJ-UHFFFAOYSA-N 0 1 293.386 1.781 40 0 CDABMN CN1CC[C@@]2(c3ccccc3)CCN(S(C)(=O)=O)C[C@@H]12 ZINC000248088786 362149561 /nfs/dbraw/zinc/14/95/61/362149561.db2.gz BSRQBGMBKLMXBC-CABCVRRESA-N 0 1 294.420 1.294 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392341 282359951 /nfs/dbraw/zinc/35/99/51/282359951.db2.gz ZUJCECHZZJKOMD-NSHDSACASA-N 0 1 286.372 1.650 40 0 CDABMN CO[C@H]1CO[C@]2(CCN(Cc3cccc(C)n3)C2)C1 ZINC000107225656 186163150 /nfs/dbraw/zinc/16/31/50/186163150.db2.gz FRKPEGTYIDCTHY-HUUCEWRRSA-N 0 1 262.353 1.770 40 0 CDABMN Cc1ncc(NS(=O)(=O)c2ccc(N)cc2)nc1C ZINC000001673586 355946190 /nfs/dbraw/zinc/94/61/90/355946190.db2.gz FFGGFJZSRIYDFZ-UHFFFAOYSA-N 0 1 278.337 1.476 40 0 CDABMN NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000004299069 356026141 /nfs/dbraw/zinc/02/61/41/356026141.db2.gz CZRPKCIAWIDQLI-UHFFFAOYSA-N 0 1 251.289 1.844 40 0 CDABMN COCc1ccc(OC)c(CN[C@H]2CCCNC2=O)c1 ZINC000019594376 356493373 /nfs/dbraw/zinc/49/33/73/356493373.db2.gz WTXMFKZGWNITCZ-ZDUSSCGKSA-N 0 1 278.352 1.210 40 0 CDABMN C[N@H+](CC(=O)[O-])CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000079392343 356990090 /nfs/dbraw/zinc/99/00/90/356990090.db2.gz SYLGSQAJNYUKGF-UHFFFAOYSA-N 0 1 286.372 1.650 40 0 CDABMN Cc1csc(C(C)(C)NCCN2CCCC2=O)n1 ZINC000072663034 358543287 /nfs/dbraw/zinc/54/32/87/358543287.db2.gz WABXATVEHKWHAK-UHFFFAOYSA-N 0 1 267.398 1.899 40 0 CDABMN O=C([O-])CNC(=O)C[N@@H+]1CCC[C@H]1Cc1cccc(F)c1 ZINC000225568509 358527828 /nfs/dbraw/zinc/52/78/28/358527828.db2.gz RNEGSJDYJSUOCP-ZDUSSCGKSA-N 0 1 294.326 1.033 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@H]1Cc1cccc(F)c1 ZINC000225568509 358527831 /nfs/dbraw/zinc/52/78/31/358527831.db2.gz RNEGSJDYJSUOCP-ZDUSSCGKSA-N 0 1 294.326 1.033 40 0 CDABMN CCN1CC[C@]2(CC(C(=O)Nc3cccnc3)=NO2)C1 ZINC000096226040 358723219 /nfs/dbraw/zinc/72/32/19/358723219.db2.gz NMBPKAVAUFBHMP-AWEZNQCLSA-N 0 1 274.324 1.261 40 0 CDABMN COCCNCC(=O)Nc1ccccc1N1CCCCC1 ZINC000035311474 369999638 /nfs/dbraw/zinc/99/96/38/369999638.db2.gz HZZWOIOCARITKH-UHFFFAOYSA-N 0 1 291.395 1.851 40 0 CDABMN C[C@H]1CCCC[C@@H]1C(=O)Nc1nn[nH]c1C(=O)NC1CC1 ZINC000333322481 205218169 /nfs/dbraw/zinc/21/81/69/205218169.db2.gz BEXKXDJERRRJAD-WPRPVWTQSA-N 0 1 291.355 1.462 40 0 CDABMN COC[C@@H](O)CN(C)Cc1cc(Cl)nc(Cl)c1 ZINC000075739674 374043876 /nfs/dbraw/zinc/04/38/76/374043876.db2.gz LNXJUVZPYVUYIE-VIFPVBQESA-N 0 1 279.167 1.828 40 0 CDABMN CC(C)Cn1ncnc1CN[C@@H]1CCCCC[C@@H]1C(N)=O ZINC000132847658 375612965 /nfs/dbraw/zinc/61/29/65/375612965.db2.gz AUSWCJCFQXZSEK-QWHCGFSZSA-N 0 1 293.415 1.458 40 0 CDABMN COc1cccc(-c2cncc([C@H]3CNCCO3)n2)c1 ZINC000257197789 190010055 /nfs/dbraw/zinc/01/00/55/190010055.db2.gz JHEFSEMVQUNQFT-OAHLLOKOSA-N 0 1 271.320 1.813 40 0 CDABMN Cc1nccc(CN2CCC[C@H](c3cnccn3)C2)n1 ZINC000257258328 190021471 /nfs/dbraw/zinc/02/14/71/190021471.db2.gz KTIQXBXOOJWTQP-ZDUSSCGKSA-N 0 1 269.352 1.955 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000257257149 190021731 /nfs/dbraw/zinc/02/17/31/190021731.db2.gz KOGGDEATQGREJO-GFCCVEGCSA-N 0 1 290.367 1.394 40 0 CDABMN CN1CCC[C@H](C(=O)c2cnn(-c3ccccc3)c2N)C1 ZINC000257298581 190029911 /nfs/dbraw/zinc/02/99/11/190029911.db2.gz RMIXBBJMKLLAAL-LBPRGKRZSA-N 0 1 284.363 1.979 40 0 CDABMN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1cnc[nH]1 ZINC000242688616 376063533 /nfs/dbraw/zinc/06/35/33/376063533.db2.gz VUYIUYOXVUMQSM-AMIZOPFISA-N 0 1 281.312 1.334 40 0 CDABMN O=C([O-])c1c[nH+]c2ccc(F)cc2c1N1CCOCC1 ZINC000012415291 304279241 /nfs/dbraw/zinc/27/92/41/304279241.db2.gz CSQMEPDUJPMZRL-UHFFFAOYSA-N 0 1 276.267 1.909 40 0 CDABMN O=C([O-])[C@@H]1CC[N@@H+](Cc2cn3cc(F)ccc3n2)C1 ZINC000096516209 390534636 /nfs/dbraw/zinc/53/46/36/390534636.db2.gz GPCIBWDSTXBAQO-SECBINFHSA-N 0 1 263.272 1.380 40 0 CDABMN Cc1cc([C@@H](C)O)cnc1N1CCN(C(C)C)CC1 ZINC000072222663 390623047 /nfs/dbraw/zinc/62/30/47/390623047.db2.gz UYYMHWVEYQGHEJ-CYBMUJFWSA-N 0 1 263.385 1.974 40 0 CDABMN CO[C@@]1(C)C[C@@H](NC(=O)c2[nH]nc3c2CCC3)C1(C)C ZINC000073269114 390913613 /nfs/dbraw/zinc/91/36/13/390913613.db2.gz ODPJPDIXVNTTKC-ABAIWWIYSA-N 0 1 277.368 1.832 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CNc2cccc(C)c2)n1 ZINC000040175865 391956930 /nfs/dbraw/zinc/95/69/30/391956930.db2.gz UDMSNDMYIHVTOT-UHFFFAOYSA-N 0 1 274.324 1.831 40 0 CDABMN CCOC(=O)Cc1nnc(CNc2cccc(C)c2)[nH]1 ZINC000040175865 391956940 /nfs/dbraw/zinc/95/69/40/391956940.db2.gz UDMSNDMYIHVTOT-UHFFFAOYSA-N 0 1 274.324 1.831 40 0 CDABMN Cc1ccc2c(c1)[nH]cc(C(=O)NC[C@H]1CCCO1)c2=O ZINC000004861606 170032252 /nfs/dbraw/zinc/03/22/52/170032252.db2.gz RYOXFMYSXFCPKN-LLVKDONJSA-N 0 1 286.331 1.745 40 0 CDABMN S=C(NC1CC1)NC1CCN(Cc2ccccn2)CC1 ZINC000044222162 175154773 /nfs/dbraw/zinc/15/47/73/175154773.db2.gz NAEAEZSADXCRLF-UHFFFAOYSA-N 0 1 290.436 1.673 40 0 CDABMN CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CNCCO1 ZINC000072343619 176372224 /nfs/dbraw/zinc/37/22/24/176372224.db2.gz YQRRNQFUNPWEHS-JTQLQIEISA-N 0 1 291.376 1.659 40 0 CDABMN COCCn1cnnc1[C@@H]1CCCN1CC(C)C ZINC000072361121 176377117 /nfs/dbraw/zinc/37/71/17/176377117.db2.gz ZVYLNHAQEQFOES-LBPRGKRZSA-N 0 1 252.362 1.717 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@@H](c3cc[nH]n3)C2)cn1 ZINC000072369532 176384330 /nfs/dbraw/zinc/38/43/30/176384330.db2.gz AYJQIRZWWSOVMB-CYBMUJFWSA-N 0 1 286.383 1.645 40 0 CDABMN C[C@H]1[C@@H](N)C(=O)N1c1ccc(Br)cc1 ZINC000225776554 280098456 /nfs/dbraw/zinc/09/84/56/280098456.db2.gz NUKWKOBBKZXUHN-IMTBSYHQSA-N 0 1 255.115 1.512 40 0 CDABMN Nc1[nH]c(N2CCCCC2)nc(=O)c1Br ZINC000040175480 295368309 /nfs/dbraw/zinc/36/83/09/295368309.db2.gz JQHWIQGRAJBFLI-UHFFFAOYSA-N 0 1 273.134 1.105 40 0 CDABMN Nc1nc(N2CCCCC2)[nH]c(=O)c1Br ZINC000040175480 295368310 /nfs/dbraw/zinc/36/83/10/295368310.db2.gz JQHWIQGRAJBFLI-UHFFFAOYSA-N 0 1 273.134 1.105 40 0 CDABMN CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)CC1O ZINC001560403766 960944868 /nfs/dbraw/zinc/94/48/68/960944868.db2.gz SMYJXAGKDHBWOE-SECBINFHSA-N 0 1 292.388 1.239 40 0 CDABMN CCN1C(=O)N/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000006951346 342495377 /nfs/dbraw/zinc/49/53/77/342495377.db2.gz ZICYBMKGSDCZSP-RMKNXTFCSA-N 0 1 277.236 1.213 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccoc2)O1 ZINC000096057321 185077438 /nfs/dbraw/zinc/07/74/38/185077438.db2.gz RKMUCVOWUJOYAD-MCIONIFRSA-N 0 1 278.352 1.490 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 ZINC000096057321 185077441 /nfs/dbraw/zinc/07/74/41/185077441.db2.gz RKMUCVOWUJOYAD-MCIONIFRSA-N 0 1 278.352 1.490 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccncc2)O1 ZINC000096057328 185077309 /nfs/dbraw/zinc/07/73/09/185077309.db2.gz ZUKJJYNLYSQARF-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1 ZINC000096057328 185077310 /nfs/dbraw/zinc/07/73/10/185077310.db2.gz ZUKJJYNLYSQARF-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN O=C(NCC[C@@H]1CNCc2ccnn21)C1CC(F)(F)C1 ZINC000585112620 342213543 /nfs/dbraw/zinc/21/35/43/342213543.db2.gz UIPJAKQDGDOLBK-SNVBAGLBSA-N 0 1 284.310 1.079 40 0 CDABMN Cc1ccccc1C[C@H]1CCN(C(=O)c2cnc[nH]2)C[C@H]1O ZINC000585279865 342257675 /nfs/dbraw/zinc/25/76/75/342257675.db2.gz RKCSJMDENKXMSF-GDBMZVCRSA-N 0 1 299.374 1.784 40 0 CDABMN C[C@H]1CCC[C@@H](OCC(=O)NCCc2nc[nH]n2)C1 ZINC000081763567 362214099 /nfs/dbraw/zinc/21/40/99/362214099.db2.gz YTQVYQZENSRDIV-WDEREUQCSA-N 0 1 266.345 1.059 40 0 CDABMN O=C([O-])[C@@H]1CC[N@@H+](Cc2cn3cc(Cl)ccc3n2)C1 ZINC000062134533 363015615 /nfs/dbraw/zinc/01/56/15/363015615.db2.gz FAJJMJFXRUOHAU-SECBINFHSA-N 0 1 279.727 1.894 40 0 CDABMN Cc1ccn(C[C@@H](C)NC(=O)c2[nH]nc3c2CCC3)n1 ZINC000019238035 356477787 /nfs/dbraw/zinc/47/77/87/356477787.db2.gz YTQCVNIGHMXGMR-SNVBAGLBSA-N 0 1 273.340 1.222 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392369 356989821 /nfs/dbraw/zinc/98/98/21/356989821.db2.gz TYZIWOHZJJBVRP-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN Cc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCOCC2)c(C)c1 ZINC000057550740 357360090 /nfs/dbraw/zinc/36/00/90/357360090.db2.gz RRTXJARYEASNIL-AWEZNQCLSA-N 0 1 263.337 1.631 40 0 CDABMN COCCN1CC[C@]12CCN(C(=O)Cc1cccs1)C2 ZINC000096228661 358724070 /nfs/dbraw/zinc/72/40/70/358724070.db2.gz YEKDKFVZQKGIAO-HNNXBMFYSA-N 0 1 294.420 1.614 40 0 CDABMN c1ccn(Cc2nnc3n2CCCN(CC2CC2)C3)c1 ZINC000096259635 358728270 /nfs/dbraw/zinc/72/82/70/358728270.db2.gz BMULRNPHUOXWEY-UHFFFAOYSA-N 0 1 271.368 1.744 40 0 CDABMN Cc1cccc(C)c1C[C@H](C(=O)[O-])[NH+]1CCOCC1 ZINC000225141947 359552177 /nfs/dbraw/zinc/55/21/77/359552177.db2.gz GKVGWWZSUQDNIS-CQSZACIVSA-N 0 1 263.337 1.631 40 0 CDABMN Cc1ccc(CNCC[NH2+][C@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575420379 364819632 /nfs/dbraw/zinc/81/96/32/364819632.db2.gz GZDZXNCHLWUVQF-OAHLLOKOSA-N 0 1 296.436 1.251 40 0 CDABMN CCOC[C@H]1NCCc2cnn(CC3CCOCC3)c21 ZINC000103948465 367292277 /nfs/dbraw/zinc/29/22/77/367292277.db2.gz JXGMZXGABCOWPZ-CQSZACIVSA-N 0 1 279.384 1.533 40 0 CDABMN CCOc1ccc(Cl)cc1/C=C1/NC(=O)NC1=O ZINC000409103151 261137395 /nfs/dbraw/zinc/13/73/95/261137395.db2.gz BCXONELUKMACMQ-RMKNXTFCSA-N 0 1 266.684 1.919 40 0 CDABMN O=C(NCC1CCOCC1)[C@H]1CCc2[nH]cnc2C1 ZINC000225512038 374626517 /nfs/dbraw/zinc/62/65/17/374626517.db2.gz WZUWGTLHELNYQL-NSHDSACASA-N 0 1 263.341 1.057 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257280856 190025641 /nfs/dbraw/zinc/02/56/41/190025641.db2.gz OMRNCYFNMYOFOG-LLVKDONJSA-N 0 1 288.355 1.061 40 0 CDABMN COc1ccc([C@H]2CNCCN2C(=O)CC2CC2)cc1 ZINC000257344572 190037928 /nfs/dbraw/zinc/03/79/28/190037928.db2.gz ZXVWUWDUFJZYRZ-OAHLLOKOSA-N 0 1 274.364 1.968 40 0 CDABMN Brc1nc2c([nH]1)[C@H]1SCCN1C=N2 ZINC000016138200 391487654 /nfs/dbraw/zinc/48/76/54/391487654.db2.gz LMNAYYGJYBCHME-ZCFIWIBFSA-N 0 1 259.132 1.893 40 0 CDABMN CCN(Cc1ccc2c(c1)CCO2)[C@@H]1CCNC1=O ZINC000442960251 392355308 /nfs/dbraw/zinc/35/53/08/392355308.db2.gz HBNTWOWSYQFRKB-CYBMUJFWSA-N 0 1 260.337 1.332 40 0 CDABMN CCc1nc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)n[nH]1 ZINC000006821688 170246389 /nfs/dbraw/zinc/24/63/89/170246389.db2.gz SBGYJQISKFKCEB-IVZWLZJFSA-N 0 1 280.397 1.764 40 0 CDABMN CCc1n[nH]c(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000006821688 170246390 /nfs/dbraw/zinc/24/63/90/170246390.db2.gz SBGYJQISKFKCEB-IVZWLZJFSA-N 0 1 280.397 1.764 40 0 CDABMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C ZINC000006998388 170261427 /nfs/dbraw/zinc/26/14/27/170261427.db2.gz RWEVEEORUORBAX-SECBINFHSA-N 0 1 269.301 1.019 40 0 CDABMN OCCN1CCC[C@@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072377403 176385980 /nfs/dbraw/zinc/38/59/80/176385980.db2.gz CXQAYBQIKAGLAA-GFCCVEGCSA-N 0 1 286.339 1.139 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072385768 176390548 /nfs/dbraw/zinc/39/05/48/176390548.db2.gz XWGHSWNURYXSGF-NSHDSACASA-N 0 1 273.340 1.471 40 0 CDABMN Cc1noc([C@]2(C)CCCN(Cc3cnn(C)c3)C2)n1 ZINC000072385831 176390606 /nfs/dbraw/zinc/39/06/06/176390606.db2.gz ASAIKGKLPNQMMW-CQSZACIVSA-N 0 1 275.356 1.665 40 0 CDABMN CCc1cc(CNC(=O)N[C@@H](C)COCC(C)C)n[nH]1 ZINC000076954931 177134832 /nfs/dbraw/zinc/13/48/32/177134832.db2.gz OOTWTEBLFWNOEY-NSHDSACASA-N 0 1 282.388 1.832 40 0 CDABMN CC(C)CN1CCO[C@@H](COC(=O)c2ccon2)C1 ZINC000077957561 177312941 /nfs/dbraw/zinc/31/29/41/177312941.db2.gz KSBGSSZZWSXUAU-LLVKDONJSA-N 0 1 268.313 1.188 40 0 CDABMN CCO[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@@H]21 ZINC000096057432 276360122 /nfs/dbraw/zinc/36/01/22/276360122.db2.gz UWLAJSWVYSGAEX-RDBSUJKOSA-N 0 1 265.357 1.188 40 0 CDABMN O=C(c1cscn1)N1CC[C@@]2(C1)CCCc1cn[nH]c12 ZINC000306140937 280237554 /nfs/dbraw/zinc/23/75/54/280237554.db2.gz VHHHQJQTPZLYDC-CQSZACIVSA-N 0 1 288.376 1.986 40 0 CDABMN CC1=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000004151554 281689176 /nfs/dbraw/zinc/68/91/76/281689176.db2.gz WWKUJJPNJHOTEE-FRRDWIJNSA-N 0 1 280.368 1.064 40 0 CDABMN CN(C)CCC[N@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000095627612 289112513 /nfs/dbraw/zinc/11/25/13/289112513.db2.gz TUUONFWQAVHAFN-UHFFFAOYSA-N 0 1 250.342 1.768 40 0 CDABMN CN(C)CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000095627612 289112518 /nfs/dbraw/zinc/11/25/18/289112518.db2.gz TUUONFWQAVHAFN-UHFFFAOYSA-N 0 1 250.342 1.768 40 0 CDABMN C[C@@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)[C@@H](C)CN1C ZINC000263574014 297030734 /nfs/dbraw/zinc/03/07/34/297030734.db2.gz NEUIYFPCUUWPGC-NEPJUHHUSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1CN(Cc2ccc(C(=O)[O-])cc2)[C@@H](C)C[N@@H+]1C ZINC000263574014 297030736 /nfs/dbraw/zinc/03/07/36/297030736.db2.gz NEUIYFPCUUWPGC-NEPJUHHUSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1CN(Cc2ccc(C(=O)[O-])cc2)[C@@H](C)C[N@H+]1C ZINC000263574014 297030737 /nfs/dbraw/zinc/03/07/37/297030737.db2.gz NEUIYFPCUUWPGC-NEPJUHHUSA-N 0 1 262.353 1.909 40 0 CDABMN Cc1ccc(N2CC[C@@H]3[C@H](CC2)OCCN3C)nn1 ZINC000248053828 362146092 /nfs/dbraw/zinc/14/60/92/362146092.db2.gz RUAFSQMCKDJSHL-OLZOCXBDSA-N 0 1 262.357 1.084 40 0 CDABMN O=C(NC1CCC1)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257213020 362577696 /nfs/dbraw/zinc/57/76/96/362577696.db2.gz CFWUGZZVBKSLNQ-AWEZNQCLSA-N 0 1 277.343 1.273 40 0 CDABMN O=C(CN1CCCC1)N1CCC[C@H](Cc2cc[nH]n2)C1 ZINC000257292180 362583535 /nfs/dbraw/zinc/58/35/35/362583535.db2.gz QKIMQGUPWBRTAM-CYBMUJFWSA-N 0 1 276.384 1.287 40 0 CDABMN CC(C)c1ccccc1OC[C@H](O)CN1CCN(C)CC1 ZINC000022030735 356597931 /nfs/dbraw/zinc/59/79/31/356597931.db2.gz SVDQKJGGPAZMQT-OAHLLOKOSA-N 0 1 292.423 1.797 40 0 CDABMN CCCN(CCC)C(=O)[C@@H]1CNCc2cn(C)nc21 ZINC000019701747 283205772 /nfs/dbraw/zinc/20/57/72/283205772.db2.gz ROBHWEHFHJNZOS-GFCCVEGCSA-N 0 1 264.373 1.256 40 0 CDABMN COC[C@@H](O)CN1CCN(c2ccc(C)cc2)CC1 ZINC000031666615 356767725 /nfs/dbraw/zinc/76/77/25/356767725.db2.gz LGGVZZAMPTWNBW-HNNXBMFYSA-N 0 1 264.369 1.124 40 0 CDABMN O=C(N[C@H]1CCCN(CCO)C1)OCc1ccccc1 ZINC000079410885 356993911 /nfs/dbraw/zinc/99/39/11/356993911.db2.gz MKKLGXKQIBLBPW-AWEZNQCLSA-N 0 1 278.352 1.370 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H](N(Cc2ccccc2)C2CC2)C1 ZINC000079416213 356995447 /nfs/dbraw/zinc/99/54/47/356995447.db2.gz DIXKVSFGLDDRKO-OAHLLOKOSA-N 0 1 274.364 1.810 40 0 CDABMN O=C([O-])CN1CC[C@@H]([N@H+](Cc2ccccc2)C2CC2)C1 ZINC000079416213 356995449 /nfs/dbraw/zinc/99/54/49/356995449.db2.gz DIXKVSFGLDDRKO-OAHLLOKOSA-N 0 1 274.364 1.810 40 0 CDABMN O=C([O-])CN1CC[C@@H]([N@@H+](Cc2ccccc2)C2CC2)C1 ZINC000079416213 356995455 /nfs/dbraw/zinc/99/54/55/356995455.db2.gz DIXKVSFGLDDRKO-OAHLLOKOSA-N 0 1 274.364 1.810 40 0 CDABMN C[C@H]1CN(C(=O)c2ccc(Br)cc2)CCN1 ZINC000062672186 357479393 /nfs/dbraw/zinc/47/93/93/357479393.db2.gz CGTNGWQNINLROZ-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN CCN1CCN(CC(=O)Nc2ccc(N(C)C)cc2)CC1 ZINC000019528162 358103290 /nfs/dbraw/zinc/10/32/90/358103290.db2.gz JACPNXSHOYFTHR-UHFFFAOYSA-N 0 1 290.411 1.329 40 0 CDABMN CCN(CC)Cc1cn2c(n1)CN([C@H]1CCOC1)CC2 ZINC000096197195 358715833 /nfs/dbraw/zinc/71/58/33/358715833.db2.gz VWJGCYRIRAOHAD-AWEZNQCLSA-N 0 1 278.400 1.329 40 0 CDABMN CN(C)CCC[NH2+]Cc1cn(CC(=O)[O-])c2ccccc12 ZINC000062718626 358781423 /nfs/dbraw/zinc/78/14/23/358781423.db2.gz NFTCKSPYNIDAFF-UHFFFAOYSA-N 0 1 289.379 1.767 40 0 CDABMN C[NH+](C)CCCNCc1cn(CC(=O)[O-])c2ccccc12 ZINC000062718626 358781425 /nfs/dbraw/zinc/78/14/25/358781425.db2.gz NFTCKSPYNIDAFF-UHFFFAOYSA-N 0 1 289.379 1.767 40 0 CDABMN Cc1nnc(SCCNC(=O)c2ccco2)[nH]1 ZINC000222949454 359387421 /nfs/dbraw/zinc/38/74/21/359387421.db2.gz CBVHSEANMHWTMN-UHFFFAOYSA-N 0 1 252.299 1.228 40 0 CDABMN CC(C)(C)C(=O)N1CCN(C2CCOCC2)CC1 ZINC000081032565 359670070 /nfs/dbraw/zinc/67/00/70/359670070.db2.gz KBWCAHLCGULTNA-UHFFFAOYSA-N 0 1 254.374 1.356 40 0 CDABMN CC(C)[C@@H]1CNCCN1S(=O)(=O)C1(C(C)C)CC1 ZINC000631953392 367030637 /nfs/dbraw/zinc/03/06/37/367030637.db2.gz JFRULNRKLXQHKD-LBPRGKRZSA-N 0 1 274.430 1.435 40 0 CDABMN COC(CN1CCCN(c2ncccc2F)CC1)OC ZINC000225489067 374496281 /nfs/dbraw/zinc/49/62/81/374496281.db2.gz COYVGDCKHCISMS-UHFFFAOYSA-N 0 1 283.347 1.352 40 0 CDABMN Cc1nc[nH]c1CN1CC[C@H](c2nccc(C)n2)C1 ZINC000257210029 190012347 /nfs/dbraw/zinc/01/23/47/190012347.db2.gz BSVFWDSMJNAJIN-LBPRGKRZSA-N 0 1 257.341 1.806 40 0 CDABMN CCn1cc(CN2CC[C@@]3(CCCO3)[C@@H](OC)C2)c(C)n1 ZINC000257209812 190012663 /nfs/dbraw/zinc/01/26/63/190012663.db2.gz BRYSIEYZYRMCNC-HOTGVXAUSA-N 0 1 293.411 1.981 40 0 CDABMN Cc1cnn(CC(=O)N2CCCC[C@H]2c2[nH]ncc2C)c1 ZINC000257241589 190018294 /nfs/dbraw/zinc/01/82/94/190018294.db2.gz HYPZYCPZYIIFEZ-ZDUSSCGKSA-N 0 1 287.367 1.977 40 0 CDABMN CCN(CCO)Cc1ccnc([C@@H]2CCCOC2)n1 ZINC000257268318 190024259 /nfs/dbraw/zinc/02/42/59/190024259.db2.gz MLDBJWYUFGVONA-GFCCVEGCSA-N 0 1 265.357 1.185 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000257257150 190021926 /nfs/dbraw/zinc/02/19/26/190021926.db2.gz KOGGDEATQGREJO-LBPRGKRZSA-N 0 1 290.367 1.394 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000257273052 190025108 /nfs/dbraw/zinc/02/51/08/190025108.db2.gz NFAPGRSRCUKHJQ-LBPRGKRZSA-N 0 1 273.340 1.321 40 0 CDABMN C[N@@H+](CCO)Cc1ccc(-c2ccccc2C(=O)[O-])cn1 ZINC000257328154 190034985 /nfs/dbraw/zinc/03/49/85/190034985.db2.gz XEKLIKCVDQNYPP-UHFFFAOYSA-N 0 1 286.331 1.871 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cncs2)C1 ZINC000257335602 190036421 /nfs/dbraw/zinc/03/64/21/190036421.db2.gz YLANFAIHIWKPJW-SECBINFHSA-N 0 1 262.338 1.804 40 0 CDABMN COC(=O)c1cnc(N2CCN(C(C)C)CC2)c(C)c1 ZINC000072222655 256705956 /nfs/dbraw/zinc/70/59/56/256705956.db2.gz PCHYHLMAYFHYRG-UHFFFAOYSA-N 0 1 277.368 1.707 40 0 CDABMN CCN1CCOC[C@]2(CCCN(c3nncs3)C2)C1 ZINC000096229356 256830027 /nfs/dbraw/zinc/83/00/27/256830027.db2.gz GJLTVYVIORXLQH-CYBMUJFWSA-N 0 1 282.413 1.477 40 0 CDABMN CCOCCN(CCOCC)c1ncnc2[nH]cnc21 ZINC000008615508 170343032 /nfs/dbraw/zinc/34/30/32/170343032.db2.gz GERUHLWFBRURPY-UHFFFAOYSA-N 0 1 279.344 1.232 40 0 CDABMN C[C@@H]1CCc2n[nH]c(C(=O)N[C@@H](CO)c3ccccc3)c2C1 ZINC000012146910 170471386 /nfs/dbraw/zinc/47/13/86/170471386.db2.gz QSNNLMWYOXEISC-ABAIWWIYSA-N 0 1 299.374 1.998 40 0 CDABMN COc1ccc([C@H](O)CNc2ncnc3[nH]cnc32)cc1 ZINC000051968258 175529658 /nfs/dbraw/zinc/52/96/58/175529658.db2.gz HSIPYHWXRIUKCA-LLVKDONJSA-N 0 1 285.307 1.507 40 0 CDABMN CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(C)C ZINC000072367722 176382859 /nfs/dbraw/zinc/38/28/59/176382859.db2.gz KKADVFXPDFSQGJ-OAHLLOKOSA-N 0 1 275.396 1.327 40 0 CDABMN CN(C[C@H]1CC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410467 177481617 /nfs/dbraw/zinc/48/16/17/177481617.db2.gz UEGZUDINZCLSIP-SNVBAGLBSA-N 0 1 272.345 1.260 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1 ZINC000096057531 277252981 /nfs/dbraw/zinc/25/29/81/277252981.db2.gz WQQRBXLWWSGCEW-RBSFLKMASA-N 0 1 292.354 1.694 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cscn1 ZINC000257330402 302330289 /nfs/dbraw/zinc/33/02/89/302330289.db2.gz XOFKELODATVIOE-SNVBAGLBSA-N 0 1 278.337 1.388 40 0 CDABMN CO[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CC[C@@H]1C ZINC000230242250 536724268 /nfs/dbraw/zinc/72/42/68/536724268.db2.gz PCBLDZHLBYGNHO-VBNZEHGJSA-N 0 1 288.391 1.584 40 0 CDABMN COc1cc(N2CCC(c3ccn[nH]3)CC2)ncn1 ZINC000133275929 538817820 /nfs/dbraw/zinc/81/78/20/538817820.db2.gz SPMNBONEAMAWQM-UHFFFAOYSA-N 0 1 259.313 1.592 40 0 CDABMN COC1(C(=O)NC23CCN(CC2)C3)CCC(F)(F)CC1 ZINC000913635554 630722334 /nfs/dbraw/zinc/72/23/34/630722334.db2.gz JSXWJCRYLGDSQN-UHFFFAOYSA-N 0 1 288.338 1.545 40 0 CDABMN CCOCc1[nH]nc2c1CN(C(=O)c1ccc[nH]1)C2 ZINC000096086698 185093420 /nfs/dbraw/zinc/09/34/20/185093420.db2.gz GXZUWGOQOGCREM-UHFFFAOYSA-N 0 1 260.297 1.430 40 0 CDABMN O=C(CN1CCCC1)N[C@@H]1CCCN(c2ccccn2)C1 ZINC000257221881 362577812 /nfs/dbraw/zinc/57/78/12/362577812.db2.gz DQYAJNDTKHQGOE-CQSZACIVSA-N 0 1 288.395 1.262 40 0 CDABMN CN1CC[C@@]2(c3ccccc3)CC[N@@H+](CC(=O)[O-])C[C@@H]12 ZINC000107755682 186189031 /nfs/dbraw/zinc/18/90/31/186189031.db2.gz XEMBREHWYNAZEH-ZBFHGGJFSA-N 0 1 274.364 1.419 40 0 CDABMN CCN1CCO[C@H]2CCN(Cc3cccc(OC)n3)C[C@@H]21 ZINC000108524976 186220594 /nfs/dbraw/zinc/22/05/94/186220594.db2.gz VSYDPXCOZDCATF-GJZGRUSLSA-N 0 1 291.395 1.385 40 0 CDABMN O=C([O-])CNC(=O)C[N@@H+]1CCC[C@@H]1Cc1cccc(F)c1 ZINC000225568478 358493317 /nfs/dbraw/zinc/49/33/17/358493317.db2.gz RNEGSJDYJSUOCP-CYBMUJFWSA-N 0 1 294.326 1.033 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@@H]1Cc1cccc(F)c1 ZINC000225568478 358493319 /nfs/dbraw/zinc/49/33/19/358493319.db2.gz RNEGSJDYJSUOCP-CYBMUJFWSA-N 0 1 294.326 1.033 40 0 CDABMN C[NH+]1CCN(CCCOc2cccc(C(=O)[O-])c2)CC1 ZINC000019798120 358143314 /nfs/dbraw/zinc/14/33/14/358143314.db2.gz WOQVZMIMRZPUAV-UHFFFAOYSA-N 0 1 278.352 1.401 40 0 CDABMN Cn1cc(CN2CCC[C@]3(CCCC(=O)N3C)C2)cn1 ZINC000096049955 358707528 /nfs/dbraw/zinc/70/75/28/358707528.db2.gz JDBFWLALNHPJDF-OAHLLOKOSA-N 0 1 276.384 1.397 40 0 CDABMN CN1CCO[C@@]2(CCCN(Cc3ccoc3)C2)C1 ZINC000096268629 358730644 /nfs/dbraw/zinc/73/06/44/358730644.db2.gz TVESNFLBFNZSSQ-AWEZNQCLSA-N 0 1 250.342 1.576 40 0 CDABMN O=C([O-])C[N@H+]1CCCN(C(=O)OCc2ccccc2)CC1 ZINC000061125951 359829251 /nfs/dbraw/zinc/82/92/51/359829251.db2.gz GZZVDIYNYSHIJZ-UHFFFAOYSA-N 0 1 292.335 1.416 40 0 CDABMN CC[C@H](C(=O)[O-])[N@H+]1CCC[C@@](O)(C(F)(F)F)C1 ZINC000358369234 367637169 /nfs/dbraw/zinc/63/71/69/367637169.db2.gz NQZGVIJNVIFROD-APPZFPTMSA-N 0 1 255.236 1.239 40 0 CDABMN CCC[C@H](C)[C@H]1CCC[N@H+]1CC(=O)NCC(=O)[O-] ZINC000225569234 375164911 /nfs/dbraw/zinc/16/49/11/375164911.db2.gz PWNFWQRCPZUIAR-WDEREUQCSA-N 0 1 256.346 1.088 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)C2CCOCC2)C1 ZINC000257211391 190012708 /nfs/dbraw/zinc/01/27/08/190012708.db2.gz BYQXKWXMWJDTDZ-ZDUSSCGKSA-N 0 1 277.368 1.851 40 0 CDABMN CO[C@H]1CN(Cc2cncs2)CC[C@@]12CCCO2 ZINC000257252027 190020073 /nfs/dbraw/zinc/02/00/73/190020073.db2.gz JTGVSCICZWNZHH-STQMWFEESA-N 0 1 268.382 1.913 40 0 CDABMN Cc1ccnn1CCC(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257284447 190026254 /nfs/dbraw/zinc/02/62/54/190026254.db2.gz PCTGDFYJXGNISM-MRXNPFEDSA-N 0 1 298.390 1.755 40 0 CDABMN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1cnc[nH]1 ZINC000242688617 376063467 /nfs/dbraw/zinc/06/34/67/376063467.db2.gz VUYIUYOXVUMQSM-ISVAXAHUSA-N 0 1 281.312 1.334 40 0 CDABMN CCn1ncc(Nc2ncnc3[nH]c(C)nc32)c1C ZINC000041121268 379333373 /nfs/dbraw/zinc/33/33/73/379333373.db2.gz UBLJLKGWPIMFIA-UHFFFAOYSA-N 0 1 257.301 1.930 40 0 CDABMN CC(=O)N(C[C@@H]1CCCC[N@H+]1CC(=O)[O-])C(C)C ZINC000079418319 390421534 /nfs/dbraw/zinc/42/15/34/390421534.db2.gz PTFWHRMIXZKYBV-LBPRGKRZSA-N 0 1 256.346 1.182 40 0 CDABMN CC(C)N(C)Cc1cnc2n1CCN(c1ncccn1)C2 ZINC000096061780 390912386 /nfs/dbraw/zinc/91/23/86/390912386.db2.gz UYMACCNCFQRPAP-UHFFFAOYSA-N 0 1 286.383 1.534 40 0 CDABMN N[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242648319 391943750 /nfs/dbraw/zinc/94/37/50/391943750.db2.gz QSGXPGZAIDUJBB-RBSFLKMASA-N 0 1 273.357 1.954 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cscn2)C1 ZINC000072381886 176387469 /nfs/dbraw/zinc/38/74/69/176387469.db2.gz CEKIZKXGRFYGCZ-SECBINFHSA-N 0 1 262.338 1.804 40 0 CDABMN CN1Cc2cccn2C[C@H](OCc2ccccn2)C1 ZINC000248140151 277213225 /nfs/dbraw/zinc/21/32/25/277213225.db2.gz QABPXBSHNGWTSY-OAHLLOKOSA-N 0 1 257.337 1.914 40 0 CDABMN CCN1CCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000172240392 482497871 /nfs/dbraw/zinc/49/78/71/482497871.db2.gz URZDKIIIHARTFL-NDBYEHHHSA-N 0 1 252.358 1.297 40 0 CDABMN CN(C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410502 517932562 /nfs/dbraw/zinc/93/25/62/517932562.db2.gz RAKJEHHTGWEQEJ-NSHDSACASA-N 0 1 286.372 1.650 40 0 CDABMN CN(Cc1[nH]nc2c1COCC2)[C@H]1CCSC1 ZINC000930093855 728467283 /nfs/dbraw/zinc/46/72/83/728467283.db2.gz NRERYHDNKMLWGS-VIFPVBQESA-N 0 1 253.371 1.420 40 0 CDABMN CCO[C@@H]1CSC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000575404646 342451830 /nfs/dbraw/zinc/45/18/30/342451830.db2.gz SRHFNGSUUCKHIL-VIFPVBQESA-N 0 1 267.354 1.146 40 0 CDABMN CC(C)(C)c1c2c(N)n[nH]c2sc1S(C)(=O)=O ZINC000096532216 342166201 /nfs/dbraw/zinc/16/62/01/342166201.db2.gz ODGMATVODFRPLT-UHFFFAOYSA-N 0 1 273.383 1.908 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccnc(C)n1 ZINC000257310777 362585788 /nfs/dbraw/zinc/58/57/88/362585788.db2.gz UGNHUONVIMGROO-LBPRGKRZSA-N 0 1 287.323 1.030 40 0 CDABMN O=C([O-])[C@H]1CC[N@@H+](Cc2ccc(-n3cccn3)cc2)C1 ZINC000062133936 363014959 /nfs/dbraw/zinc/01/49/59/363014959.db2.gz HOTBNEUYCQPMRS-ZDUSSCGKSA-N 0 1 271.320 1.779 40 0 CDABMN COC(=O)C1=C(O)CC[C@]2(Cc3ccccc3C2=O)C1 ZINC000001642159 355944251 /nfs/dbraw/zinc/94/42/51/355944251.db2.gz WHSAMYQQNBOCPW-LRDDRELGSA-N 0 1 272.300 1.954 40 0 CDABMN CCNC(=S)NS(=O)(=O)c1ccc(Cl)s1 ZINC000004538167 356034526 /nfs/dbraw/zinc/03/45/26/356034526.db2.gz PCMJCKXNPOWRRR-UHFFFAOYSA-N 0 1 284.815 1.574 40 0 CDABMN CC(C)Cn1nccc1[C@H]1CCC[N@@H+]1CC(=O)[O-] ZINC000012397319 356680720 /nfs/dbraw/zinc/68/07/20/356680720.db2.gz FELJHWZHNWPRCK-LLVKDONJSA-N 0 1 251.330 1.761 40 0 CDABMN CC(C)Cn1nccc1[C@H]1CCC[N@H+]1CC(=O)[O-] ZINC000012397319 356680722 /nfs/dbraw/zinc/68/07/22/356680722.db2.gz FELJHWZHNWPRCK-LLVKDONJSA-N 0 1 251.330 1.761 40 0 CDABMN CC(C)(C)OC(=O)N(C[C@H]1CC[N@@H+](CC(=O)[O-])C1)C1CC1 ZINC000079410775 356994324 /nfs/dbraw/zinc/99/43/24/356994324.db2.gz IASDOXYUFXDXPM-NSHDSACASA-N 0 1 298.383 1.792 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1cccc(Br)c1 ZINC000054370686 357319486 /nfs/dbraw/zinc/31/94/86/357319486.db2.gz IVDRHFORCYXHQD-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN CN1CCN(c2ccccc2NC(N)=S)CC1 ZINC000006228387 367179365 /nfs/dbraw/zinc/17/93/65/367179365.db2.gz NFRZHXOKRVFERQ-UHFFFAOYSA-N 0 1 250.371 1.094 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2nc(C)c(C)s2)cc1 ZINC000028248532 375219932 /nfs/dbraw/zinc/21/99/32/375219932.db2.gz GTTWJHRGDRGJQZ-UHFFFAOYSA-N 0 1 298.389 1.991 40 0 CDABMN CO[C@H]1CN(Cc2ncccc2C)C[C@@]12CCCO2 ZINC000257273725 190024748 /nfs/dbraw/zinc/02/47/48/190024748.db2.gz NHXKMJVADYTOJL-GJZGRUSLSA-N 0 1 262.353 1.770 40 0 CDABMN CN(C)c1ncc(NS(=O)(=O)c2ccc(F)cc2)cn1 ZINC000133970182 375872316 /nfs/dbraw/zinc/87/23/16/375872316.db2.gz GKWNNRPLVKTSSA-UHFFFAOYSA-N 0 1 296.327 1.483 40 0 CDABMN NC1(c2nc(C[C@H]3CCCO3)no2)CCCCC1 ZINC000041032790 379297514 /nfs/dbraw/zinc/29/75/14/379297514.db2.gz IIBNWHLXVJRGCY-SNVBAGLBSA-N 0 1 251.330 1.909 40 0 CDABMN Cc1c[nH]c(CN[C@@H]2COc3cc(F)ccc3C2)n1 ZINC000657674330 412969914 /nfs/dbraw/zinc/96/99/14/412969914.db2.gz FSLWSZIIDXHUKM-LBPRGKRZSA-N 0 1 261.300 1.951 40 0 CDABMN O=C1NC(=O)/C(=C\c2ccc(Br)s2)N1 ZINC000059245282 296356349 /nfs/dbraw/zinc/35/63/49/296356349.db2.gz MQCYENFKVABPNZ-HWKANZROSA-N 0 1 273.111 1.691 40 0 CDABMN COC(=O)[C@@H]1C[C@@]2(c3ccccc3NC2=O)N2CCC[C@H]12 ZINC000062716012 256723374 /nfs/dbraw/zinc/72/33/74/256723374.db2.gz GILNPVJKDQWNGY-ZXIHIIQKSA-N 0 1 286.331 1.491 40 0 CDABMN C[C@H]1CCc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2C1 ZINC000012146883 390202354 /nfs/dbraw/zinc/20/23/54/390202354.db2.gz IPZMEBHLTDWGEL-HZMBPMFUSA-N 0 1 288.395 1.359 40 0 CDABMN O=C(OCc1ccccc1)N1CCCN(CCO)CC1 ZINC000070913610 176011067 /nfs/dbraw/zinc/01/10/67/176011067.db2.gz UJCGKHMDNMZMAF-UHFFFAOYSA-N 0 1 278.352 1.323 40 0 CDABMN Cc1cc(C(=O)NCC(C)C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072369338 176384208 /nfs/dbraw/zinc/38/42/08/176384208.db2.gz HVPONFVGTHVKAU-CYBMUJFWSA-N 0 1 290.411 1.980 40 0 CDABMN Cc1cc(C)nc([C@@H]2CCN(Cc3cnn(C)c3)C2)n1 ZINC000072369723 176384383 /nfs/dbraw/zinc/38/43/83/176384383.db2.gz DJBQCHLLMLJBCP-CQSZACIVSA-N 0 1 271.368 1.816 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2c(C)noc2C)C1 ZINC000072385676 176390543 /nfs/dbraw/zinc/39/05/43/176390543.db2.gz SFIQMEVJNHAEDV-NSHDSACASA-N 0 1 274.324 1.953 40 0 CDABMN O=C1NC(=O)/C(=C/c2cccc(Br)c2)N1 ZINC000016386114 262025084 /nfs/dbraw/zinc/02/50/84/262025084.db2.gz CFJZPYYYXHXWSB-YVMONPNESA-N 0 1 267.082 1.629 40 0 in-vitro CDABMN CCCC[NH+]1CCC2(CC1)C(=O)[N-]C(=S)NC2=O ZINC000033567417 275976341 /nfs/dbraw/zinc/97/63/41/275976341.db2.gz JNRUPLYOYSPTGQ-UHFFFAOYSA-N 0 1 269.370 1.240 40 0 CDABMN C[C@H](O)C[C@@H]1CCCCCN1Cc1cn(C)nn1 ZINC000235556970 525790573 /nfs/dbraw/zinc/79/05/73/525790573.db2.gz BROGULXAPOOAFX-AAEUAGOBSA-N 0 1 252.362 1.331 40 0 CDABMN O=C([O-])[C@H](CCc1ccccc1)[NH+]1CCS(=O)CC1 ZINC000903892251 626123533 /nfs/dbraw/zinc/12/35/33/626123533.db2.gz ZELFNIBTDZMJFA-ZDUSSCGKSA-N 0 1 281.377 1.137 40 0 CDABMN c1nc2n(c1CN1CCCC1)CCN(c1ncccn1)CC2 ZINC000096067890 720548314 /nfs/dbraw/zinc/54/83/14/720548314.db2.gz ZNNNRYCQWKGHGO-UHFFFAOYSA-N 0 1 298.394 1.332 40 0 CDABMN CCOc1ccc([C@H](N)c2n[nH]c(CC)n2)cc1OC ZINC000095534301 185006599 /nfs/dbraw/zinc/00/65/99/185006599.db2.gz MBMBNFPCVFFJCN-ZDUSSCGKSA-N 0 1 276.340 1.823 40 0 CDABMN CCO[C@@H]1C[C@H]2CN(C(=O)c3cscn3)CCN2C1 ZINC000096063741 185084379 /nfs/dbraw/zinc/08/43/79/185084379.db2.gz AQGOYKZYLWICOO-WDEREUQCSA-N 0 1 281.381 1.078 40 0 CDABMN COCCN1CC[C@]12CCN(C(=O)c1cccc(F)c1)C2 ZINC000096075966 185089485 /nfs/dbraw/zinc/08/94/85/185089485.db2.gz KOWAMVOFWIMZLT-INIZCTEOSA-N 0 1 292.354 1.763 40 0 CDABMN C[C@@H]1c2ncc(COCC(=O)N3CCCC3)n2CCN1C ZINC000096109814 185100333 /nfs/dbraw/zinc/10/03/33/185100333.db2.gz OWKBJCIEDUOZQE-GFCCVEGCSA-N 0 1 292.383 1.029 40 0 CDABMN O=C(c1cnc[nH]1)N1CC[C@H](Cc2ccccc2)[C@H](O)C1 ZINC000585279134 342256589 /nfs/dbraw/zinc/25/65/89/342256589.db2.gz UBHHEDZBWRZBAZ-UKRRQHHQSA-N 0 1 285.347 1.475 40 0 CDABMN CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1 ZINC000016248681 356434830 /nfs/dbraw/zinc/43/48/30/356434830.db2.gz ZJLBHYQTVSQFLV-UHFFFAOYSA-N 0 1 252.274 1.918 40 0 CDABMN CCCc1c(COC)nc(N2CCN(CC)CC2)[nH]c1=O ZINC000022448481 356612509 /nfs/dbraw/zinc/61/25/09/356612509.db2.gz PESXJNSWWHWPBA-UHFFFAOYSA-N 0 1 294.399 1.011 40 0 CDABMN CN1CC[NH+](CCCOc2ccccc2C(=O)[O-])CC1 ZINC000019798122 358143229 /nfs/dbraw/zinc/14/32/29/358143229.db2.gz AZMFXICEMDTGNW-UHFFFAOYSA-N 0 1 278.352 1.401 40 0 CDABMN Cn1cc(CN2CCC[C@@]3(CCCC(=O)N3C)C2)cn1 ZINC000096049956 358707106 /nfs/dbraw/zinc/70/71/06/358707106.db2.gz JDBFWLALNHPJDF-HNNXBMFYSA-N 0 1 276.384 1.397 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)c1ccccn1)CC2 ZINC000096196802 358716167 /nfs/dbraw/zinc/71/61/67/358716167.db2.gz PLFDLPIIEBIHAA-UHFFFAOYSA-N 0 1 299.378 1.038 40 0 CDABMN CN1CCN(c2ccc(C(=O)N3CCCC3)cc2N)CC1 ZINC000225439555 359590029 /nfs/dbraw/zinc/59/00/29/359590029.db2.gz XITQCXPHZUICQR-UHFFFAOYSA-N 0 1 288.395 1.257 40 0 CDABMN COC(=O)[C@H]1C[C@@]2(c3ccccc3NC2=O)N2CCC[C@@H]12 ZINC000216298024 375394398 /nfs/dbraw/zinc/39/43/98/375394398.db2.gz GILNPVJKDQWNGY-NKFCBESUSA-N 0 1 286.331 1.491 40 0 CDABMN CN1CCN(Cc2cncnc2)C[C@H]1c1ccccc1 ZINC000257225245 190015512 /nfs/dbraw/zinc/01/55/12/190015512.db2.gz FFKUEMUSGXJIJM-INIZCTEOSA-N 0 1 268.364 1.965 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257243154 190018371 /nfs/dbraw/zinc/01/83/71/190018371.db2.gz IFQRNESYOXFFGG-NSHDSACASA-N 0 1 271.324 1.528 40 0 CDABMN O=C(c1cncs1)N1CCC[C@H]1c1cc(CCO)[nH]n1 ZINC000257321150 190033247 /nfs/dbraw/zinc/03/32/47/190033247.db2.gz WAHCGGDWYXXUGS-NSHDSACASA-N 0 1 292.364 1.378 40 0 CDABMN CN1CCCN(C(=O)c2ccnc(-c3cncnc3)c2)CC1 ZINC000257345073 190037901 /nfs/dbraw/zinc/03/79/01/190037901.db2.gz ZZVZKHIKFXDSSS-UHFFFAOYSA-N 0 1 297.362 1.316 40 0 CDABMN COC(=O)[C@@H]1C[C@]2(c3ccccc3NC2=O)N2CCC[C@H]12 ZINC000062716016 392802575 /nfs/dbraw/zinc/80/25/75/392802575.db2.gz GILNPVJKDQWNGY-CKUKBARFSA-N 0 1 286.331 1.491 40 0 CDABMN COc1ccc(NCCc2n[nH]c(C)n2)cc1OC ZINC000062719347 392806042 /nfs/dbraw/zinc/80/60/42/392806042.db2.gz QKOKFLSKFYKZLQ-UHFFFAOYSA-N 0 1 262.313 1.785 40 0 CDABMN COc1ccc(NCCc2nnc(C)[nH]2)cc1OC ZINC000062719347 392806051 /nfs/dbraw/zinc/80/60/51/392806051.db2.gz QKOKFLSKFYKZLQ-UHFFFAOYSA-N 0 1 262.313 1.785 40 0 CDABMN COc1ccc([C@@H]2c3c(C)[nH]nc3C(=O)N2C)c(OC)c1 ZINC000004909115 286365869 /nfs/dbraw/zinc/36/58/69/286365869.db2.gz BSQXLPRQLJIETN-CQSZACIVSA-N 0 1 287.319 1.910 40 0 CDABMN Cc1cc(=O)c2cccc(Cl)c2n1Cc1nn[nH]n1 ZINC000040175746 174201531 /nfs/dbraw/zinc/20/15/31/174201531.db2.gz MQOCXPBKGUTDFD-UHFFFAOYSA-N 0 1 275.699 1.525 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1coc(C)n1 ZINC000072386301 176391590 /nfs/dbraw/zinc/39/15/90/176391590.db2.gz XSDRFLJPWJAOOB-NSHDSACASA-N 0 1 260.297 1.992 40 0 CDABMN CC(C)(C)OC(=O)N(C[C@H]1CCC[N@H+]1CC(=O)[O-])C1CC1 ZINC000079410758 278377731 /nfs/dbraw/zinc/37/77/31/278377731.db2.gz HKGJGVVZDJIIHG-GFCCVEGCSA-N 0 1 298.383 1.935 40 0 CDABMN C[C@@H]1OC(=O)[C@@H]2[C@@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O ZINC000020111857 279038854 /nfs/dbraw/zinc/03/88/54/279038854.db2.gz MPEJFJFZVUSBET-XOKYVNOHSA-N 0 1 273.332 1.281 40 0 CDABMN Cc1cccc(NC(=O)[C@@H]2CCc3[nH]cnc3C2)n1 ZINC000225510095 281240833 /nfs/dbraw/zinc/24/08/33/281240833.db2.gz OJQAUNJTYBVSSL-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN COc1ccc(-c2nnc(Cn3cccn3)[nH]2)cc1OC ZINC000062718949 523215361 /nfs/dbraw/zinc/21/53/61/523215361.db2.gz JBVVQPJGIPMKRR-UHFFFAOYSA-N 0 1 285.307 1.734 40 0 CDABMN COc1ccc([C@H](N)c2nnc(-c3ccncc3)[nH]2)cc1 ZINC000095533644 185007240 /nfs/dbraw/zinc/00/72/40/185007240.db2.gz WOCFFQJLLDZEST-ZDUSSCGKSA-N 0 1 281.319 1.923 40 0 CDABMN CN(C)CC(=O)N1CC[C@@]2(C)OC(C)(C)CC[C@H]2C1 ZINC000585284422 342258573 /nfs/dbraw/zinc/25/85/73/342258573.db2.gz FNOBZTNMGVIGBO-SWLSCSKDSA-N 0 1 268.401 1.744 40 0 CDABMN [NH3+]Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000001655994 355945568 /nfs/dbraw/zinc/94/55/68/355945568.db2.gz VGDRABOUNGYMSJ-UHFFFAOYSA-N 0 1 262.334 1.946 40 0 CDABMN O=C([O-])COC[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000079390257 356988190 /nfs/dbraw/zinc/98/81/90/356988190.db2.gz NYCXRLBSZNKBKI-AWEZNQCLSA-N 0 1 263.337 2.000 40 0 CDABMN CC(C)(C)OC(=O)NC[C@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079410395 356991941 /nfs/dbraw/zinc/99/19/41/356991941.db2.gz PSZSZEWAVUEAEW-SECBINFHSA-N 0 1 258.318 1.060 40 0 CDABMN CC(=O)N(C[C@H]1CCC[N@@H+](CC(=O)[O-])C1)C(C)C ZINC000079418328 356994607 /nfs/dbraw/zinc/99/46/07/356994607.db2.gz WJCVTWZGEZAKCD-LBPRGKRZSA-N 0 1 256.346 1.040 40 0 CDABMN COc1ccc(C(=O)O[C@@H](C)CN2CCN(C)CC2)cc1 ZINC000019456171 358065940 /nfs/dbraw/zinc/06/59/40/358065940.db2.gz PZLZFQBGMVTMFC-ZDUSSCGKSA-N 0 1 292.379 1.488 40 0 CDABMN CCc1ccc(C(=O)N2CC3(C2)C[C@H](CO)CN3C)cc1 ZINC000585093826 358099054 /nfs/dbraw/zinc/09/90/54/358099054.db2.gz IASUVTCCRLIPSD-AWEZNQCLSA-N 0 1 288.391 1.388 40 0 CDABMN CCOC[C@H]1COCCC12CCN(C(=O)CN(C)C)CC2 ZINC000096209149 358720639 /nfs/dbraw/zinc/72/06/39/358720639.db2.gz XPZFQIKKJHUMRV-AWEZNQCLSA-N 0 1 298.427 1.230 40 0 CDABMN O=C([O-])[C@H]1C[C@@H]2COC[C@H](C1)[N@H+]2Cc1ccccc1 ZINC000307471188 359920207 /nfs/dbraw/zinc/92/02/07/359920207.db2.gz WPABHQMOCMUFAA-BTTYYORXSA-N 0 1 261.321 1.751 40 0 CDABMN COC(=O)c1ccc(CNCc2cn(C)nc2C)cc1 ZINC000012399009 365056349 /nfs/dbraw/zinc/05/63/49/365056349.db2.gz BLLQZBNZONUSSF-UHFFFAOYSA-N 0 1 273.336 1.805 40 0 CDABMN CC1(C(=O)Nc2ccn(-c3ccncc3)n2)COC1 ZINC000272881744 365429458 /nfs/dbraw/zinc/42/94/58/365429458.db2.gz HEJQLLUIYDXXNW-UHFFFAOYSA-N 0 1 258.281 1.242 40 0 CDABMN Cc1nc([C@@H]2CCCCCN2C(=O)Cc2ccn[nH]2)no1 ZINC000378606467 372022882 /nfs/dbraw/zinc/02/28/82/372022882.db2.gz IZLZARIOTMPLRL-LBPRGKRZSA-N 0 1 289.339 1.788 40 0 CDABMN CCCC(=O)N1CC2(C1)C[C@@H](COC)CCN2C ZINC000306144360 374971958 /nfs/dbraw/zinc/97/19/58/374971958.db2.gz ZDIZNCZAHFFXRN-LBPRGKRZSA-N 0 1 254.374 1.356 40 0 CDABMN CC(C)Cn1ncnc1CN[C@@H]1CCCCC[C@H]1C(N)=O ZINC000132848081 375613065 /nfs/dbraw/zinc/61/30/65/375613065.db2.gz AUSWCJCFQXZSEK-CHWSQXEVSA-N 0 1 293.415 1.458 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cccc(=O)[nH]2)C1 ZINC000257270439 190024276 /nfs/dbraw/zinc/02/42/76/190024276.db2.gz MUGGDAMXWUSEGP-NSHDSACASA-N 0 1 286.335 1.839 40 0 CDABMN O[C@H]1CNCc2cc3c(c(Br)c21)OCO3 ZINC000095470374 285368151 /nfs/dbraw/zinc/36/81/51/285368151.db2.gz SOTNPTNVTLGZHT-LURJTMIESA-N 0 1 272.098 1.314 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2cscn2)C1 ZINC000072381887 390628351 /nfs/dbraw/zinc/62/83/51/390628351.db2.gz CEKIZKXGRFYGCZ-VIFPVBQESA-N 0 1 262.338 1.804 40 0 CDABMN CO[C@H]1CCN(C(C)=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]21 ZINC000096109471 390913037 /nfs/dbraw/zinc/91/30/37/390913037.db2.gz QDZFBVJCIVTETL-XHSDSOJGSA-N 0 1 289.379 1.149 40 0 CDABMN Cc1nc([C@@H]2CCCN2C2CCCC2)ncc1C(N)=O ZINC000072345417 176373106 /nfs/dbraw/zinc/37/31/06/176373106.db2.gz ASPPUUGKUOEKJX-ZDUSSCGKSA-N 0 1 274.368 1.963 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnc(C)cn2)C1 ZINC000072385472 176389790 /nfs/dbraw/zinc/38/97/90/176389790.db2.gz MCLRIHMFUDDQPN-GFCCVEGCSA-N 0 1 285.351 1.836 40 0 CDABMN c1coc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)c1 ZINC000096055847 275074589 /nfs/dbraw/zinc/07/45/89/275074589.db2.gz XUWWBVRTXGPNKP-KGLIPLIRSA-N 0 1 270.336 1.923 40 0 CDABMN Cc1nc(N2CCOCC2)nc(N)c1-c1ccccc1 ZINC000009264734 281932126 /nfs/dbraw/zinc/93/21/26/281932126.db2.gz YDQIGOHFKBITMW-UHFFFAOYSA-N 0 1 270.336 1.871 40 0 CDABMN Cn1cc(C(=O)N2CCNC[C@@H]2c2ccccc2)ccc1=O ZINC000257272980 302907059 /nfs/dbraw/zinc/90/70/59/302907059.db2.gz NESXUKYWCGURAI-OAHLLOKOSA-N 0 1 297.358 1.172 40 0 CDABMN CC(C)(C)Cc1nc(CCN2CCOCC2)n[nH]1 ZINC000062719524 518698009 /nfs/dbraw/zinc/69/80/09/518698009.db2.gz NKZIOVYVIOUINY-UHFFFAOYSA-N 0 1 252.362 1.268 40 0 CDABMN CC(C)(C)Cc1nnc(CCN2CCOCC2)[nH]1 ZINC000062719524 518698015 /nfs/dbraw/zinc/69/80/15/518698015.db2.gz NKZIOVYVIOUINY-UHFFFAOYSA-N 0 1 252.362 1.268 40 0 CDABMN COc1ccc(-c2n[nH]c(-c3cnccn3)n2)cc1OC ZINC000062718882 523188434 /nfs/dbraw/zinc/18/84/34/523188434.db2.gz GHFBBLPGWDXYEI-UHFFFAOYSA-N 0 1 283.291 1.946 40 0 CDABMN O=C(c1ncnc2ccsc21)N1CCc2nc[nH]c2C1 ZINC000929079224 933201620 /nfs/dbraw/zinc/20/16/20/933201620.db2.gz GFRSOKMMPLUQSS-UHFFFAOYSA-N 0 1 285.332 1.613 40 0 CDABMN O=C1NC(=O)/C(=C\c2cc(Br)cs2)N1 ZINC000001095129 342482631 /nfs/dbraw/zinc/48/26/31/342482631.db2.gz KSUIFPXNNYQWNI-QHHAFSJGSA-N 0 1 273.111 1.691 40 0 CDABMN COc1ccc([C@H](N)c2n[nH]c(C(C)C)n2)cc1OC ZINC000095533795 185005629 /nfs/dbraw/zinc/00/56/29/185005629.db2.gz DUBBPRAGONAVOF-LBPRGKRZSA-N 0 1 276.340 1.993 40 0 CDABMN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccc(C)s3)C[C@H]2O1 ZINC000096058219 185079526 /nfs/dbraw/zinc/07/95/26/185079526.db2.gz IPTPZPVUWFYFJO-IACUBPJLSA-N 0 1 294.420 1.782 40 0 CDABMN Cc1noc([C@]23COC[C@H]2CN(Cc2ccccn2)C3)n1 ZINC000096110037 185099333 /nfs/dbraw/zinc/09/93/33/185099333.db2.gz MUZNUDBCJDKMNO-IUODEOHRSA-N 0 1 286.335 1.173 40 0 CDABMN Cc1cccc(Cl)c1NC[C@@H](O)CN1CCN(C)CC1 ZINC000019365942 356483136 /nfs/dbraw/zinc/48/31/36/356483136.db2.gz PZMRXDNJCFAWEE-CYBMUJFWSA-N 0 1 297.830 1.669 40 0 in-vitro CDABMN CCn1nccc1CN(C)C(=O)c1cc(C2CC2)[nH]n1 ZINC000019524175 356489724 /nfs/dbraw/zinc/48/97/24/356489724.db2.gz LRDVUJOLRRQUOK-UHFFFAOYSA-N 0 1 273.340 1.776 40 0 CDABMN CCSC[C@@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031938372 356772357 /nfs/dbraw/zinc/77/23/57/356772357.db2.gz BOCVAMIFXKDSOZ-HNNXBMFYSA-N 0 1 280.437 1.923 40 0 CDABMN CCOC(=O)CCCSc1nc(N)cc(N)n1 ZINC000036644129 356876735 /nfs/dbraw/zinc/87/67/35/356876735.db2.gz CEIJXGBSSLOCGU-UHFFFAOYSA-N 0 1 256.331 1.076 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079390889 356988616 /nfs/dbraw/zinc/98/86/16/356988616.db2.gz NUEBRCLOUKOLGS-CYBMUJFWSA-N 0 1 292.335 1.414 40 0 CDABMN C[C@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 ZINC000072397371 357831703 /nfs/dbraw/zinc/83/17/03/357831703.db2.gz DOESPACIFNRHPZ-ZDUSSCGKSA-N 0 1 276.384 1.688 40 0 CDABMN Cc1cc(N2CCO[C@@H](c3ccccn3)C2)nc(N)n1 ZINC000072388048 357831978 /nfs/dbraw/zinc/83/19/78/357831978.db2.gz IKYCIQPZPBIWHE-GFCCVEGCSA-N 0 1 271.324 1.340 40 0 CDABMN CN(C(=O)OCc1ccccc1)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079413637 358070278 /nfs/dbraw/zinc/07/02/78/358070278.db2.gz VJPNLJCQXWXQAR-ZDUSSCGKSA-N 0 1 292.335 1.414 40 0 CDABMN CC(C)NC(=O)N1CCn2cc(CN3CCCC3)nc2C1 ZINC000096197248 358715926 /nfs/dbraw/zinc/71/59/26/358715926.db2.gz AIBGVAUJQSKMSR-UHFFFAOYSA-N 0 1 291.399 1.413 40 0 CDABMN Cc1ccc(CN2CC[C@@H]([NH+](C)C)C[C@@H]2C(=O)[O-])cc1 ZINC000096198694 358717495 /nfs/dbraw/zinc/71/74/95/358717495.db2.gz HQRWHMJJEVALCL-HUUCEWRRSA-N 0 1 276.380 1.974 40 0 CDABMN CCOc1ccccc1OCCN(C)[C@H]1CCN(C)C1=O ZINC000075752509 360360011 /nfs/dbraw/zinc/36/00/11/360360011.db2.gz NELSNTOHPHIZDE-ZDUSSCGKSA-N 0 1 292.379 1.627 40 0 CDABMN COc1ccc(CCNC(=O)[C@H]2CCc3[nH]cnc3C2)cc1 ZINC000225509730 374581854 /nfs/dbraw/zinc/58/18/54/374581854.db2.gz PUEOCQOZBPJIHZ-ZDUSSCGKSA-N 0 1 299.374 1.882 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000225516843 374648873 /nfs/dbraw/zinc/64/88/73/374648873.db2.gz ZWSDWXVUDPAPAN-GHMZBOCLSA-N 0 1 263.341 1.118 40 0 CDABMN CC(C)CN1CCc2nc(N)c(C(=O)N(C)C)cc2C1 ZINC000019700654 374776573 /nfs/dbraw/zinc/77/65/73/374776573.db2.gz YGROHKHDELACFJ-UHFFFAOYSA-N 0 1 276.384 1.380 40 0 CDABMN COC[C@@H]1CCN(C)C2(CN(C(=O)CCC(C)C)C2)C1 ZINC000306137941 374969673 /nfs/dbraw/zinc/96/96/73/374969673.db2.gz RKMZJADLJRRLOL-CQSZACIVSA-N 0 1 282.428 1.992 40 0 CDABMN CCCN1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000057551321 375528912 /nfs/dbraw/zinc/52/89/12/375528912.db2.gz DBLUSQISJVNLQP-ZDUSSCGKSA-N 0 1 267.417 1.461 40 0 CDABMN Cc1ccc(N2CC[C@@H](c3cc(CCO)n[nH]3)C2)nn1 ZINC000257284251 190026049 /nfs/dbraw/zinc/02/60/49/190026049.db2.gz PBXALWGFSMPLAG-LLVKDONJSA-N 0 1 273.340 1.037 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@H](c3ccncn3)C2)cn1 ZINC000257289161 190028021 /nfs/dbraw/zinc/02/80/21/190028021.db2.gz PXGQCEYUYXOBJW-AWEZNQCLSA-N 0 1 298.394 1.712 40 0 CDABMN C[C@@H]1CCC[C@@H]1OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000035093046 390141409 /nfs/dbraw/zinc/14/14/09/390141409.db2.gz NOPQVBCPBSUPGR-QMIVOQANSA-N 0 1 271.401 1.662 40 0 CDABMN CN1C[C@H]2[C@H](C1)N(Cc1ccccn1)C(=O)c1cccn12 ZINC000306125052 392106279 /nfs/dbraw/zinc/10/62/79/392106279.db2.gz CFWOKLCLDPVUQZ-GJZGRUSLSA-N 0 1 282.347 1.394 40 0 CDABMN CN1CCN(c2ccc(-n3cccc3)cc2C(N)=O)CC1 ZINC000226279618 393193101 /nfs/dbraw/zinc/19/31/01/393193101.db2.gz GITPZDNOEJYIAT-UHFFFAOYSA-N 0 1 284.363 1.328 40 0 CDABMN CON(C)C(=O)c1[nH]nc2ccc(Br)cc21 ZINC000040435135 174261009 /nfs/dbraw/zinc/26/10/09/174261009.db2.gz HIOCJEKIZLAFFW-UHFFFAOYSA-N 0 1 284.113 1.959 40 0 CDABMN CCOC(=O)CC1(N2CCOCC2)CCCCC1 ZINC000072210232 176342864 /nfs/dbraw/zinc/34/28/64/176342864.db2.gz VCZOCFHYHZUQLZ-UHFFFAOYSA-N 0 1 255.358 1.975 40 0 CDABMN CC(=O)N1CCC(Nc2[nH]nc3nc(C)cc(C)c32)CC1 ZINC000072353512 176374278 /nfs/dbraw/zinc/37/42/78/176374278.db2.gz ZGNJWLAYYHIVCO-UHFFFAOYSA-N 0 1 287.367 1.998 40 0 CDABMN CNc1cc(CN(C)C)nc([C@@H]2CCCCN2C(C)=O)n1 ZINC000072352017 176374571 /nfs/dbraw/zinc/37/45/71/176374571.db2.gz HOCPBCICCGNOMT-ZDUSSCGKSA-N 0 1 291.399 1.653 40 0 CDABMN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCN(Cc2cccnc2)C1 ZINC000072370003 176384024 /nfs/dbraw/zinc/38/40/24/176384024.db2.gz LHNABXJTALOKTQ-CYBMUJFWSA-N 0 1 299.378 1.496 40 0 CDABMN CN1CCC[C@@H]1c1cccc(C(=O)Nc2cnccn2)n1 ZINC000072379356 176386689 /nfs/dbraw/zinc/38/66/89/176386689.db2.gz MFPSCQAJVWDAPZ-CYBMUJFWSA-N 0 1 283.335 1.891 40 0 CDABMN COCCN1CCC[C@H]1c1nc(C)ncc1CNC(C)=O ZINC000257235446 277223596 /nfs/dbraw/zinc/22/35/96/277223596.db2.gz GXWIPYVDZFYGFD-AWEZNQCLSA-N 0 1 292.383 1.204 40 0 CDABMN CO[C@]1(C)C[C@H](Nc2ncnc3[nH]cnc32)C1(C)C ZINC000075064540 277360423 /nfs/dbraw/zinc/36/04/23/277360423.db2.gz DUHMXAMFXYLEAH-ISVAXAHUSA-N 0 1 261.329 1.968 40 0 CDABMN C[C@@H]1CCC[C@H](OCC(=O)NCCc2nc[nH]n2)C1 ZINC000081763564 362213908 /nfs/dbraw/zinc/21/39/08/362213908.db2.gz YTQVYQZENSRDIV-MNOVXSKESA-N 0 1 266.345 1.059 40 0 CDABMN O=C(NCCC(F)(F)F)[C@H]1NCCc2ccccc21 ZINC000063100935 362800296 /nfs/dbraw/zinc/80/02/96/362800296.db2.gz RLSZRCYDJQQZKW-NSHDSACASA-N 0 1 272.270 1.942 40 0 CDABMN c1ccc(Cc2nc3c(ncnc3N3CCOCC3)[nH]2)cc1 ZINC000005626381 356058299 /nfs/dbraw/zinc/05/82/99/356058299.db2.gz SSBCDGRHRPKFAI-UHFFFAOYSA-N 0 1 295.346 1.780 40 0 CDABMN C[C@@H]1CCCCN1CCNS(=O)(=O)N1CCCCC1 ZINC000019496377 356487567 /nfs/dbraw/zinc/48/75/67/356487567.db2.gz GMLPYRJUEHSNAR-CYBMUJFWSA-N 0 1 289.445 1.181 40 0 CDABMN CN(Cc1ccccc1)[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079416004 356995113 /nfs/dbraw/zinc/99/51/13/356995113.db2.gz HLTRPQCRGRDNMY-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@H+](Cc1ccccc1)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079416004 356995117 /nfs/dbraw/zinc/99/51/17/356995117.db2.gz HLTRPQCRGRDNMY-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@@H+](Cc1ccccc1)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079416004 356995121 /nfs/dbraw/zinc/99/51/21/356995121.db2.gz HLTRPQCRGRDNMY-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CCN(CC)Cc1cn2c(n1)CN([C@@H]1CCOC1)CC2 ZINC000096197194 358715917 /nfs/dbraw/zinc/71/59/17/358715917.db2.gz VWJGCYRIRAOHAD-CQSZACIVSA-N 0 1 278.400 1.329 40 0 CDABMN CC(C)(C)OC(=O)N[C@@]1(C(=O)[O-])C[C@@H]1c1cnc[nH]1 ZINC000242649325 364076700 /nfs/dbraw/zinc/07/67/00/364076700.db2.gz SBAYJNKQEYXXMD-KRTXAFLBSA-N 0 1 267.285 1.245 40 0 CDABMN CCc1ccc([C@H]2[C@@H](N)[C@@H]2S(=O)(=O)CC)cc1 ZINC000218495849 372918758 /nfs/dbraw/zinc/91/87/58/372918758.db2.gz BDLRAUUMHXAQOZ-YNEHKIRRSA-N 0 1 253.367 1.477 40 0 CDABMN CCn1cc(CNCc2cnn(CCF)c2)c(C)n1 ZINC000256049686 190002069 /nfs/dbraw/zinc/00/20/69/190002069.db2.gz AYPHEHYJRGZZGT-UHFFFAOYSA-N 0 1 265.336 1.667 40 0 CDABMN COc1ccc([C@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])cc1OC ZINC000217667464 375698190 /nfs/dbraw/zinc/69/81/90/375698190.db2.gz JQVHSNOUCFPATK-MNOVXSKESA-N 0 1 265.309 1.434 40 0 CDABMN CO[C@@H]1CCCOC12CCN(Cc1ccnc(C)n1)CC2 ZINC000257251998 190019739 /nfs/dbraw/zinc/01/97/39/190019739.db2.gz JTEAYBVEZIOPIP-OAHLLOKOSA-N 0 1 291.395 1.945 40 0 CDABMN Nc1nccnc1C[C@H]1CCCN(Cc2cncnc2)C1 ZINC000257309739 190031167 /nfs/dbraw/zinc/03/11/67/190031167.db2.gz UCFKLSBTMMAQSW-GFCCVEGCSA-N 0 1 284.367 1.304 40 0 CDABMN CN1CCN(c2ncccc2[C@@H]2CCCCN2C=O)CC1 ZINC000072216614 390622212 /nfs/dbraw/zinc/62/22/12/390622212.db2.gz MBUNPQVJQKXUBH-HNNXBMFYSA-N 0 1 288.395 1.517 40 0 CDABMN C[C@H]1CCC[C@H]1OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000020707358 390983765 /nfs/dbraw/zinc/98/37/65/390983765.db2.gz NOPQVBCPBSUPGR-VQJWOFKYSA-N 0 1 271.401 1.662 40 0 CDABMN Brc1nc2c([nH]1)[C@@H]1SCCN1C=N2 ZINC000016138198 391487662 /nfs/dbraw/zinc/48/76/62/391487662.db2.gz LMNAYYGJYBCHME-LURJTMIESA-N 0 1 259.132 1.893 40 0 CDABMN CO[C@@]1(C)C[C@H](Nc2ncnc3[nH]cnc32)C1(C)C ZINC000075064542 391488492 /nfs/dbraw/zinc/48/84/92/391488492.db2.gz DUHMXAMFXYLEAH-SDBXPKJASA-N 0 1 261.329 1.968 40 0 CDABMN Nc1ncc(CNCc2ccc3c(c2)OCO3)cn1 ZINC000062717374 391568814 /nfs/dbraw/zinc/56/88/14/391568814.db2.gz XRLVVLVLDWXEAJ-UHFFFAOYSA-N 0 1 258.281 1.077 40 0 CDABMN CNc1ncc(CNCc2ccc3c(c2)OCO3)cn1 ZINC000062717453 392803806 /nfs/dbraw/zinc/80/38/06/392803806.db2.gz DOUPKWNUQJXHRW-UHFFFAOYSA-N 0 1 272.308 1.537 40 0 CDABMN Nc1nc(=O)cc(Nc2ccc(Br)cc2)[nH]1 ZINC000008615684 170342999 /nfs/dbraw/zinc/34/29/99/170342999.db2.gz RZDQFGIFYOVCNO-UHFFFAOYSA-N 0 1 281.113 1.858 40 0 CDABMN O=Cc1cnc(NS(=O)(=O)c2ccc(Cl)cc2)nc1 ZINC000008701473 170347057 /nfs/dbraw/zinc/34/70/57/170347057.db2.gz ZRHUMCGMJORMPA-UHFFFAOYSA-N 0 1 297.723 1.743 40 0 CDABMN Cc1cc([C@@H]2CCCN(C(=O)CN(C)C)C2)ccn1 ZINC000072366670 176381973 /nfs/dbraw/zinc/38/19/73/176381973.db2.gz HIOBCRUCSZCBAQ-CQSZACIVSA-N 0 1 261.369 1.658 40 0 CDABMN Cc1ccccc1OC[C@H]1CCCN(CC(N)=O)C1 ZINC000072367788 176382541 /nfs/dbraw/zinc/38/25/41/176382541.db2.gz YECAZPPPFCCAAV-ZDUSSCGKSA-N 0 1 262.353 1.571 40 0 CDABMN C[N@H+]1CCC[C@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000072377380 176385865 /nfs/dbraw/zinc/38/58/65/176385865.db2.gz TUMAEFVOWAIALW-NSHDSACASA-N 0 1 270.340 1.819 40 0 CDABMN COC(=O)[C@@H]1C[C@@]2(c3ccccc3NC2=O)N2CCC[C@@H]12 ZINC000216297969 262154617 /nfs/dbraw/zinc/15/46/17/262154617.db2.gz GILNPVJKDQWNGY-HICWGWBUSA-N 0 1 286.331 1.491 40 0 CDABMN O=c1occ(CO)c([O-])c1C[N@H+]1CCc2ccccc2C1 ZINC000000031879 424597431 /nfs/dbraw/zinc/59/74/31/424597431.db2.gz UTMGEECPRGQOIM-UHFFFAOYSA-N 0 1 287.315 1.396 40 0 CDABMN O=c1c(CO)coc([O-])c1C[N@@H+]1CCc2ccccc2C1 ZINC000000031879 424597434 /nfs/dbraw/zinc/59/74/34/424597434.db2.gz UTMGEECPRGQOIM-UHFFFAOYSA-N 0 1 287.315 1.396 40 0 CDABMN O=c1c(CO)coc([O-])c1C[N@H+]1CCc2ccccc2C1 ZINC000000031879 424597440 /nfs/dbraw/zinc/59/74/40/424597440.db2.gz UTMGEECPRGQOIM-UHFFFAOYSA-N 0 1 287.315 1.396 40 0 CDABMN C[C@H]1[C@H](N)C(=O)N1c1cccc(Br)c1 ZINC000225776692 280113565 /nfs/dbraw/zinc/11/35/65/280113565.db2.gz MTVHDCFSVLPWIQ-RCOVLWMOSA-N 0 1 255.115 1.512 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1ccc(Br)cc1 ZINC000054370251 278837566 /nfs/dbraw/zinc/83/75/66/278837566.db2.gz IZZXIONWUVDTTH-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN Cc1cc(C)c2c(c1)N(C(=O)CCc1nc[nH]n1)CCO2 ZINC000585140659 1160077726 /nfs/dbraw/zinc/07/77/26/1160077726.db2.gz HYIFFCLGBFJKDW-UHFFFAOYSA-N 0 1 286.335 1.780 40 0 CDABMN COC[C@H](C)NC(=O)C1CCN(Cc2ccccn2)CC1 ZINC000199419674 1184767681 /nfs/dbraw/zinc/76/76/81/1184767681.db2.gz CWWWCFBOPUOWOI-ZDUSSCGKSA-N 0 1 291.395 1.445 40 0 CDABMN CCOc1ccc([C@@H](N)c2n[nH]c(CC)n2)cc1OC ZINC000095534300 185005641 /nfs/dbraw/zinc/00/56/41/185005641.db2.gz MBMBNFPCVFFJCN-CYBMUJFWSA-N 0 1 276.340 1.823 40 0 CDABMN NC(=O)c1ccc(-c2ccc(CN=Nc3nn[nH]n3)o2)cc1 ZINC000254385491 342433916 /nfs/dbraw/zinc/43/39/16/342433916.db2.gz MECKIHJOZZEZLG-UHFFFAOYSA-N 0 1 297.278 1.005 40 0 CDABMN Cc1ccc(C[N@H+](CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000032176664 347009456 /nfs/dbraw/zinc/00/94/56/347009456.db2.gz QTPYLXPMONXZHX-ZDUSSCGKSA-N 0 1 297.376 1.069 40 0 CDABMN Cc1ccc(C[N@@H+](CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000032176664 347009458 /nfs/dbraw/zinc/00/94/58/347009458.db2.gz QTPYLXPMONXZHX-ZDUSSCGKSA-N 0 1 297.376 1.069 40 0 CDABMN c1nc(NC2CC2)cc(N2CCN3CCCC[C@H]3C2)n1 ZINC000413053582 362751838 /nfs/dbraw/zinc/75/18/38/362751838.db2.gz NXOUYKDDFGPVBH-ZDUSSCGKSA-N 0 1 273.384 1.725 40 0 CDABMN CC(=O)NC(=S)Nc1ccccc1N1CCN(C)CC1 ZINC000033715527 348738241 /nfs/dbraw/zinc/73/82/41/348738241.db2.gz WUZUSAXYSATKQG-UHFFFAOYSA-N 0 1 292.408 1.271 40 0 CDABMN CCOC(=O)CCN1CCC(C(=O)OCC)CC1 ZINC000002576672 355976020 /nfs/dbraw/zinc/97/60/20/355976020.db2.gz BESKWXROPNXQKB-UHFFFAOYSA-N 0 1 257.330 1.215 40 0 CDABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc(F)c(F)c2)[NH2+]1 ZINC000096300045 358731885 /nfs/dbraw/zinc/73/18/85/358731885.db2.gz YVEUDQPFQNWVPS-QWRGUYRKSA-N 0 1 279.246 1.376 40 0 CDABMN COC(=O)CCCN1CCN(c2ccc(F)cc2)CC1 ZINC000022538808 359078937 /nfs/dbraw/zinc/07/89/37/359078937.db2.gz JHJYGKRGKQFETL-UHFFFAOYSA-N 0 1 280.343 1.901 40 0 CDABMN Cc1nnc(SCCNC(=O)C2CCCCC2)[nH]1 ZINC000222972517 359388669 /nfs/dbraw/zinc/38/86/69/359388669.db2.gz FKDKOSXPVFCGPP-UHFFFAOYSA-N 0 1 268.386 1.902 40 0 CDABMN CCN1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 ZINC000014162238 366535590 /nfs/dbraw/zinc/53/55/90/366535590.db2.gz CTIKUKGTMHAAJY-UHFFFAOYSA-N 0 1 274.324 1.172 40 0 CDABMN COC(=O)C1=C(O)CC[C@@]2(Cc3ccccc3C2=O)C1 ZINC000001642158 284192795 /nfs/dbraw/zinc/19/27/95/284192795.db2.gz WHSAMYQQNBOCPW-MLGOLLRUSA-N 0 1 272.300 1.954 40 0 CDABMN C[C@]1(O)CC[C@@H](C(=O)[O-])[N@@H+](Cc2ccsc2)C1 ZINC000306125107 374968466 /nfs/dbraw/zinc/96/84/66/374968466.db2.gz CHBZIJPBCBDBPC-JQWIXIFHSA-N 0 1 255.339 1.548 40 0 CDABMN C[C@@H](Cc1ccccc1)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000132084287 375403228 /nfs/dbraw/zinc/40/32/28/375403228.db2.gz AMHRAJYPBBKZIT-DZGCQCFKSA-N 0 1 281.421 1.984 40 0 CDABMN Cc1c(CNCc2cnn(CC(F)F)c2)cnn1C ZINC000256052061 190003744 /nfs/dbraw/zinc/00/37/44/190003744.db2.gz LTCMEWPUGIZVBR-UHFFFAOYSA-N 0 1 269.299 1.480 40 0 CDABMN CO[C@@H]1CCCOC12CCN(Cc1ccn(C)n1)CC2 ZINC000257219344 190013787 /nfs/dbraw/zinc/01/37/87/190013787.db2.gz DGLVGFOJNSDCMG-CQSZACIVSA-N 0 1 279.384 1.580 40 0 CDABMN O=C([O-])c1ccccc1-n1cc(C[N@@H+]2CC[C@@H](O)C2)cn1 ZINC000257244638 190019015 /nfs/dbraw/zinc/01/90/15/190019015.db2.gz IMEJIGIQDFTEON-GFCCVEGCSA-N 0 1 287.319 1.137 40 0 CDABMN CNc1cccc([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257256079 190021747 /nfs/dbraw/zinc/02/17/47/190021747.db2.gz KKAHZAKDLOPXCI-ZDUSSCGKSA-N 0 1 273.340 1.420 40 0 CDABMN c1cc(Nc2cnccn2)nc([C@@H]2CNCCO2)c1 ZINC000257298636 190029798 /nfs/dbraw/zinc/02/97/98/190029798.db2.gz RMQJFGQJQMDWMX-NSHDSACASA-N 0 1 257.297 1.276 40 0 CDABMN COc1ccc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c(F)c1 ZINC000257327107 190034992 /nfs/dbraw/zinc/03/49/92/190034992.db2.gz WZYWBDNVYNGFCY-HOTGVXAUSA-N 0 1 295.354 1.950 40 0 CDABMN Cc1nccc([C@H]2CCCN(C(=O)c3cnc[nH]3)C2)n1 ZINC000257340424 190036866 /nfs/dbraw/zinc/03/68/66/190036866.db2.gz ZGANYXZHLDBGJN-NSHDSACASA-N 0 1 271.324 1.528 40 0 CDABMN CCn1nccc1CNCc1ccc(O)c(OC)c1 ZINC000020352620 171156765 /nfs/dbraw/zinc/15/67/65/171156765.db2.gz YZDCRSFBPPRHRF-UHFFFAOYSA-N 0 1 261.325 1.907 40 0 CDABMN Cc1nc2ccccc2n1CC1CCN(CC(N)=O)CC1 ZINC000038535736 174144679 /nfs/dbraw/zinc/14/46/79/174144679.db2.gz ZJHUYOCEALPWFE-UHFFFAOYSA-N 0 1 286.379 1.542 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1cnn(C)c1 ZINC000072364385 176379547 /nfs/dbraw/zinc/37/95/47/176379547.db2.gz SCDHJXXWHSZUOA-LLVKDONJSA-N 0 1 259.313 1.429 40 0 CDABMN [NH3+][C@H](Cc1ccc(C(=O)[O-])cc1)C(=O)OCc1ccccc1 ZINC000078171725 177325656 /nfs/dbraw/zinc/32/56/56/177325656.db2.gz YIVHEQDNFAVXIP-OAHLLOKOSA-N 0 1 299.326 1.998 40 0 CDABMN C[C@@H]1[C@H](N)C(=O)N1c1cccc(Br)c1 ZINC000225776670 279113705 /nfs/dbraw/zinc/11/37/05/279113705.db2.gz MTVHDCFSVLPWIQ-MUWHJKNJSA-N 0 1 255.115 1.512 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cscn1 ZINC000257330401 302329421 /nfs/dbraw/zinc/32/94/21/302329421.db2.gz XOFKELODATVIOE-JTQLQIEISA-N 0 1 278.337 1.388 40 0 CDABMN c1cnn(Cc2cn3c(n2)CN(CC2CC2)CC3)c1 ZINC000096059436 185080279 /nfs/dbraw/zinc/08/02/79/185080279.db2.gz URDJESRBHMWOPP-UHFFFAOYSA-N 0 1 257.341 1.354 40 0 CDABMN COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@H]2C ZINC000585096825 342211925 /nfs/dbraw/zinc/21/19/25/342211925.db2.gz DCFWCDXRPGUILM-JTQLQIEISA-N 0 1 276.344 1.033 40 0 CDABMN NC1=NONC1C(N=O)=Nc1ccc(F)c(Cl)c1 ZINC000135817512 348742074 /nfs/dbraw/zinc/74/20/74/348742074.db2.gz MUVQOOPKPBEAJZ-VQHVLOKHSA-N 0 1 271.639 1.634 40 0 CDABMN COc1cc2c(cc1OC)[C@H](C)[N@@H+](CCO)CC2 ZINC000014983353 356402569 /nfs/dbraw/zinc/40/25/69/356402569.db2.gz XHYSNVFKHDADAF-JTQLQIEISA-N 0 1 251.326 1.615 40 0 CDABMN COc1cc2c(cc1OC)[C@H](C)N(CCO)CC2 ZINC000014983353 356402572 /nfs/dbraw/zinc/40/25/72/356402572.db2.gz XHYSNVFKHDADAF-JTQLQIEISA-N 0 1 251.326 1.615 40 0 CDABMN CC1(C)Cc2cc(C=C3C(=O)NC(=O)NC3=O)ccc2O1 ZINC000010298650 366423578 /nfs/dbraw/zinc/42/35/78/366423578.db2.gz CSVXGYPFEBVMNA-UHFFFAOYSA-N 0 1 286.287 1.150 40 0 CDABMN CN(C)c1ncnc2c1CCN(Cc1ccccn1)CC2 ZINC000096255391 358728845 /nfs/dbraw/zinc/72/88/45/358728845.db2.gz QHLJMPWDXFGPQK-UHFFFAOYSA-N 0 1 283.379 1.538 40 0 CDABMN CC[N@@H+]1CCC[C@@H]1CNCc1ccccc1OCC(=O)[O-] ZINC000062718531 374168502 /nfs/dbraw/zinc/16/85/02/374168502.db2.gz XSSWXSXPBDHUDK-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@@H]1CNCc1ccccc1OCC(=O)[O-] ZINC000062718531 374168506 /nfs/dbraw/zinc/16/85/06/374168506.db2.gz XSSWXSXPBDHUDK-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1Cc1ccon1 ZINC000225404144 374300379 /nfs/dbraw/zinc/30/03/79/374300379.db2.gz ULJLSHXBBKZAGZ-DLOVCJGASA-N 0 1 250.298 1.892 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000257284303 190026269 /nfs/dbraw/zinc/02/62/69/190026269.db2.gz PCDFXSQHMZUYGZ-GFCCVEGCSA-N 0 1 287.367 1.547 40 0 CDABMN CC[C@@H](O)c1cnc(N2CCN(CC)CC2)c(C)c1 ZINC000072222588 390622958 /nfs/dbraw/zinc/62/29/58/390622958.db2.gz GKBIFZMIRXXPLU-CQSZACIVSA-N 0 1 263.385 1.975 40 0 CDABMN Cc1cc(C[C@H](C)NC(=O)c2c(C)ccn2C)n[nH]1 ZINC000190189790 130072121 /nfs/dbraw/zinc/07/21/21/130072121.db2.gz XFHKGMANBSQBBF-JTQLQIEISA-N 0 1 260.341 1.726 40 0 CDABMN Cc1c[nH]cc(C(=O)N[C@@H]2CCCc3cn[nH]c32)c1=O ZINC000331778072 391824837 /nfs/dbraw/zinc/82/48/37/391824837.db2.gz FNQLNUPHNVWZSO-LLVKDONJSA-N 0 1 272.308 1.214 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(Cl)cc1 ZINC000242547839 391942964 /nfs/dbraw/zinc/94/29/64/391942964.db2.gz KVMCSSHMWXSLEN-MXWKQRLJSA-N 0 1 259.758 1.568 40 0 CDABMN COCCCNC(=O)c1c[nH]c2ccccc2c1=O ZINC000032648110 171742065 /nfs/dbraw/zinc/74/20/65/171742065.db2.gz JFGSMSYGLKAMGD-UHFFFAOYSA-N 0 1 260.293 1.294 40 0 CDABMN O=S1(=O)CC[C@@H](Sc2nc(-c3ccccc3)n[nH]2)C1 ZINC000040177536 174202133 /nfs/dbraw/zinc/20/21/33/174202133.db2.gz GHQCZPPBAQUIPS-SNVBAGLBSA-N 0 1 295.389 1.751 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccnn1C ZINC000072364336 176379414 /nfs/dbraw/zinc/37/94/14/176379414.db2.gz NSMHAHWTCJZMMJ-JTQLQIEISA-N 0 1 259.313 1.429 40 0 CDABMN CN1CCC[C@@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072377384 176386219 /nfs/dbraw/zinc/38/62/19/176386219.db2.gz PWNDHQVBRGPTPN-LLVKDONJSA-N 0 1 256.313 1.777 40 0 CDABMN CS(=O)(=O)NCCN1CCC(c2cccs2)CC1 ZINC000077104116 177223916 /nfs/dbraw/zinc/22/39/16/177223916.db2.gz XUJHBGZMKCDOCZ-UHFFFAOYSA-N 0 1 288.438 1.477 40 0 CDABMN CC1CCN(S(=O)(=O)c2ccsc2CN)CC1 ZINC000015424081 278549772 /nfs/dbraw/zinc/54/97/72/278549772.db2.gz OFSBBBIAJPGHPY-UHFFFAOYSA-N 0 1 274.411 1.627 40 0 CDABMN C[C@]12CCCN(C(=O)CN3CCCC3)[C@H]1CCCC(=O)N2 ZINC000257268768 300868032 /nfs/dbraw/zinc/86/80/32/300868032.db2.gz MNCNJFQMLUMVLK-BBRMVZONSA-N 0 1 293.411 1.132 40 0 CDABMN O=C1N[C@@H]2CCCC[C@@H]2NC1=C(O)c1ccccc1 ZINC000054473422 526796893 /nfs/dbraw/zinc/79/68/93/526796893.db2.gz RXMIBZMRERTJDQ-YNEHKIRRSA-N 0 1 258.321 1.269 40 0 CDABMN CCc1nc([C@H](C)N2C(=O)c3ccccc3C2=O)n[nH]1 ZINC000095532217 185005073 /nfs/dbraw/zinc/00/50/73/185005073.db2.gz QMWTWUTZRPWWAK-QMMMGPOBSA-N 0 1 270.292 1.724 40 0 CDABMN COc1cccc([C@@H](N)c2nnc(-c3ccncc3)[nH]2)c1 ZINC000095533503 185005953 /nfs/dbraw/zinc/00/59/53/185005953.db2.gz ZLYXGNCIGNAFBW-CYBMUJFWSA-N 0 1 281.319 1.923 40 0 CDABMN CCOc1cc([C@H](N)c2n[nH]c(CC)n2)ccc1OC ZINC000095534445 185006315 /nfs/dbraw/zinc/00/63/15/185006315.db2.gz HYTNUIIQHDZMSH-ZDUSSCGKSA-N 0 1 276.340 1.823 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(C)s2)O1 ZINC000096057530 185077253 /nfs/dbraw/zinc/07/72/53/185077253.db2.gz PQDKMLJKDVGRQH-MGPQQGTHSA-N 0 1 294.420 1.924 40 0 CDABMN COCCn1cc2c(n1)[C@H](CNCc1ccco1)OCC2 ZINC000096059692 185081015 /nfs/dbraw/zinc/08/10/15/185081015.db2.gz BGOLHSDQCBKWRZ-AWEZNQCLSA-N 0 1 291.351 1.526 40 0 CDABMN Cc1cccc(C[C@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]2O)c1 ZINC000585277037 342256467 /nfs/dbraw/zinc/25/64/67/342256467.db2.gz FKJRUKIQAVGUPT-ZBFHGGJFSA-N 0 1 299.374 1.784 40 0 CDABMN NC(=O)[C@@H](N[C@H]1CCSC1)c1ccc(F)cc1 ZINC000134879518 356444306 /nfs/dbraw/zinc/44/43/06/356444306.db2.gz HJEZXGPFWAXEPI-QWRGUYRKSA-N 0 1 254.330 1.447 40 0 CDABMN CCCCCC[C@H](CN1CCOCC1)N1CCOCC1 ZINC000019204056 356476520 /nfs/dbraw/zinc/47/65/20/356476520.db2.gz RJCKYSSDDBLBMG-MRXNPFEDSA-N 0 1 284.444 1.990 40 0 CDABMN Nc1nc(=S)[nH]c(N2CCc3ccccc3C2)n1 ZINC000020533703 356547010 /nfs/dbraw/zinc/54/70/10/356547010.db2.gz VPAWCWBBTKSVQZ-UHFFFAOYSA-N 0 1 259.338 1.679 40 0 CDABMN CC(=O)N[C@H]1CCCC[C@@H]1[N@H+](CC(=O)[O-])C(C)C ZINC000079405093 356990743 /nfs/dbraw/zinc/99/07/43/356990743.db2.gz MBLHSRDQXJMBKN-RYUDHWBXSA-N 0 1 256.346 1.229 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@@H]1CCCN1C1CCOCC1 ZINC000072388587 357831763 /nfs/dbraw/zinc/83/17/63/357831763.db2.gz KGKAJONARRFWEI-LBPRGKRZSA-N 0 1 278.356 1.085 40 0 CDABMN CN(C)Cc1nnc2n1CCN(Cc1cccs1)CC2 ZINC000096259862 358729540 /nfs/dbraw/zinc/72/95/40/358729540.db2.gz OPXPQVHOMLOLBQ-UHFFFAOYSA-N 0 1 291.424 1.460 40 0 CDABMN CN1CCN(c2ccc(NC(=S)NC3CC3)cn2)CC1 ZINC000224031588 359482961 /nfs/dbraw/zinc/48/29/61/359482961.db2.gz QJFVIVNJURBNTG-UHFFFAOYSA-N 0 1 291.424 1.282 40 0 CDABMN CN1C(=O)c2cccnc2O[C@H]2CN(CC3CC3)C[C@H]21 ZINC000514289718 360120111 /nfs/dbraw/zinc/12/01/11/360120111.db2.gz NTBVHYCTMLKBNF-OLZOCXBDSA-N 0 1 273.336 1.009 40 0 biogenic,in-vitro CDABMN CCOC(=O)c1c(N)n[nH]c1NCc1ccccc1 ZINC000005634110 360790162 /nfs/dbraw/zinc/79/01/62/360790162.db2.gz QYTFVVFLIJCJHP-UHFFFAOYSA-N 0 1 260.297 1.781 40 0 CDABMN O=C(N[C@@H]1c2ccccc2C[C@@H]1O)[C@@H]1CCc2[nH]cnc2C1 ZINC000225512268 374628478 /nfs/dbraw/zinc/62/84/78/374628478.db2.gz RVXFNSFYLBGRJH-XFBWCDHKSA-N 0 1 297.358 1.289 40 0 CDABMN COC[C@H]1CCN(C)C2(CN(C(=O)CCC(C)C)C2)C1 ZINC000306137940 374969626 /nfs/dbraw/zinc/96/96/26/374969626.db2.gz RKMZJADLJRRLOL-AWEZNQCLSA-N 0 1 282.428 1.992 40 0 CDABMN Cc1cc(C(=O)N2CCNC[C@H]2c2ccccc2)[nH]c(=O)n1 ZINC000257214652 190012930 /nfs/dbraw/zinc/01/29/30/190012930.db2.gz CMUWZEYEXBZDOF-AWEZNQCLSA-N 0 1 298.346 1.277 40 0 CDABMN Cc1c[nH]c([C@H]2CCN(CC(=O)N3CCCC3)C2)n1 ZINC000257234151 190017292 /nfs/dbraw/zinc/01/72/92/190017292.db2.gz GSJZNCOUPSKECB-LBPRGKRZSA-N 0 1 262.357 1.130 40 0 CDABMN O=C(c1cncs1)N1CCNC[C@@H]1c1ccccc1 ZINC000257231892 190017102 /nfs/dbraw/zinc/01/71/02/190017102.db2.gz GIPWQRLRGJDRBI-GFCCVEGCSA-N 0 1 273.361 1.930 40 0 CDABMN Cn1cccc1C(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257315377 190032400 /nfs/dbraw/zinc/03/24/00/190032400.db2.gz VBBSAANWWNMFMQ-OAHLLOKOSA-N 0 1 269.348 1.812 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@]2(CCN(c3ccsc3)C2=O)C1 ZINC000096224748 256828781 /nfs/dbraw/zinc/82/87/81/256828781.db2.gz NIWYHVKQWJFDKR-AWEZNQCLSA-N 0 1 294.376 1.652 40 0 CDABMN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)[P@](=O)([O-])O ZINC000026285357 390249246 /nfs/dbraw/zinc/24/92/46/390249246.db2.gz LTURRDJSRGJURB-NXEZZACHSA-N 0 1 280.305 1.026 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]1N ZINC000242547840 391942002 /nfs/dbraw/zinc/94/20/02/391942002.db2.gz KVMCSSHMWXSLEN-VWYCJHECSA-N 0 1 259.758 1.568 40 0 CDABMN COC(=O)C1=Nc2ccccc2S[C@H](C(=O)OC)C1 ZINC000016189712 277311315 /nfs/dbraw/zinc/31/13/15/277311315.db2.gz YOBURWGUNZJABY-NSHDSACASA-N 0 1 279.317 1.803 40 0 CDABMN CO[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2)CC[C@H]1C ZINC000230243585 277663804 /nfs/dbraw/zinc/66/38/04/277663804.db2.gz PCBLDZHLBYGNHO-DAXOMENPSA-N 0 1 288.391 1.584 40 0 CDABMN C[C@@H]1CCN([C@@H](C(N)=O)c2ccccc2)C[C@H]1n1ccnc1 ZINC000247354621 524522826 /nfs/dbraw/zinc/52/28/26/524522826.db2.gz HDCYVZHEHHPOQK-FVQBIDKESA-N 0 1 298.390 1.993 40 0 CDABMN CN1C[C@@H](CO)CC12CN(C(=O)c1ccc(Cl)cc1)C2 ZINC000585093731 342211298 /nfs/dbraw/zinc/21/12/98/342211298.db2.gz ATSHEWOGIFPEII-NSHDSACASA-N 0 1 294.782 1.479 40 0 CDABMN CO[C@@H]1CC[N@@H+](CC(=O)[O-])C[C@H]1Cc1ccc(F)cc1 ZINC000585269449 342255599 /nfs/dbraw/zinc/25/55/99/342255599.db2.gz UZIFBENZIHTLKK-TZMCWYRMSA-N 0 1 281.327 1.790 40 0 CDABMN CO[C@H]1C[N@@H+](CC(=O)[O-])CC[C@@H]1Cc1cccc(F)c1 ZINC000585279070 342257049 /nfs/dbraw/zinc/25/70/49/342257049.db2.gz SICLWCZGGIGMIT-OCCSQVGLSA-N 0 1 281.327 1.790 40 0 CDABMN c1ccc(CN2C[C@@H]3[C@H](C2)OCCN3c2cnccn2)cc1 ZINC000096248889 136519701 /nfs/dbraw/zinc/51/97/01/136519701.db2.gz QBDYPZPVHKZRBQ-CVEARBPZSA-N 0 1 296.374 1.566 40 0 CDABMN COCCNC(=O)/C(C#N)=C/c1cc(Cl)ccc1O ZINC000006914523 348731552 /nfs/dbraw/zinc/73/15/52/348731552.db2.gz SAUXJHQOQAJRBD-UXBLZVDNSA-N 0 1 280.711 1.715 40 0 CDABMN CC(=O)N1CCO[C@H]2CCN(Cc3cccc(C)n3)C[C@@H]21 ZINC000108526030 186220434 /nfs/dbraw/zinc/22/04/34/186220434.db2.gz ATUSGTZTALMZQG-HOTGVXAUSA-N 0 1 289.379 1.212 40 0 CDABMN COCCN1CCO[C@H]2CCN(Cc3ccccn3)C[C@@H]21 ZINC000108530497 186222529 /nfs/dbraw/zinc/22/25/29/186222529.db2.gz COMIAPAOKXDQDH-HOTGVXAUSA-N 0 1 291.395 1.003 40 0 CDABMN COC[C@H]1CCCN(CC(=O)NCc2ccco2)C1 ZINC000062160967 363033182 /nfs/dbraw/zinc/03/31/82/363033182.db2.gz KTSHRPVHWAMLBO-LBPRGKRZSA-N 0 1 266.341 1.254 40 0 CDABMN CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N@H+]2CCC[C@H]12)C(C)C ZINC000014417680 356388034 /nfs/dbraw/zinc/38/80/34/356388034.db2.gz AORFDVNAPHMKAU-BJJXKVORSA-N 0 1 297.395 1.356 40 0 CDABMN CSc1n[nH]c(NC(=O)C(Cl)(Cl)Cl)n1 ZINC000019015441 356474904 /nfs/dbraw/zinc/47/49/04/356474904.db2.gz NKPNOCXCCXLXTJ-UHFFFAOYSA-N 0 1 275.548 1.835 40 0 CDABMN CCCN(CCC)C(=O)[C@H]1CNCc2cn(C)nc21 ZINC000019701748 283206783 /nfs/dbraw/zinc/20/67/83/283206783.db2.gz ROBHWEHFHJNZOS-LBPRGKRZSA-N 0 1 264.373 1.256 40 0 CDABMN NC(=O)[C@@]1(c2cnccn2)CCCN1CC1CCCCC1 ZINC000257234043 283340814 /nfs/dbraw/zinc/34/08/14/283340814.db2.gz GRWBQBGTWJGDCR-INIZCTEOSA-N 0 1 288.395 1.833 40 0 CDABMN c1cnc(N2CCC[C@@]3(CN(CC4CC4)CCO3)C2)cn1 ZINC000096049172 358706185 /nfs/dbraw/zinc/70/61/85/358706185.db2.gz AAGKATQPSPHTCY-MRXNPFEDSA-N 0 1 288.395 1.558 40 0 CDABMN c1coc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)c1 ZINC000096184877 358714019 /nfs/dbraw/zinc/71/40/19/358714019.db2.gz WCJCRIMXZUAVNX-NEPJUHHUSA-N 0 1 276.365 1.984 40 0 CDABMN CC(C)NC(=O)[C@@H]1C[C@H]2OCCN(CC3CC3)[C@@H]2C1 ZINC000096251670 358726908 /nfs/dbraw/zinc/72/69/08/358726908.db2.gz CTNWJIPVUFUUNU-BFHYXJOUSA-N 0 1 266.385 1.400 40 0 CDABMN Cc1cc(C[N@H+](C)C[C@H](C)O)ccc1-n1cncn1 ZINC000130685562 369605485 /nfs/dbraw/zinc/60/54/85/369605485.db2.gz ZZQTYDFDSXFAJE-LBPRGKRZSA-N 0 1 260.341 1.388 40 0 CDABMN CN1CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1 ZINC000306126859 374968415 /nfs/dbraw/zinc/96/84/15/374968415.db2.gz FHFKWOQIFGGNDT-CHWSQXEVSA-N 0 1 284.356 1.293 40 0 CDABMN CCCN1C(=O)N=NC1SCc1ncnn1CCF ZINC000225637555 375173661 /nfs/dbraw/zinc/17/36/61/375173661.db2.gz WFKSACPCHQPMFM-UHFFFAOYSA-N 0 1 286.336 1.247 40 0 CDABMN Cc1cc(C[C@H]2COCCN(Cc3ccccn3)C2)ncn1 ZINC000257217831 190013746 /nfs/dbraw/zinc/01/37/46/190013746.db2.gz DAUNPNUBLPNAQS-OAHLLOKOSA-N 0 1 298.390 1.871 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cccs1 ZINC000257223120 190014332 /nfs/dbraw/zinc/01/43/32/190014332.db2.gz DVYCJZKDOOFBSO-SNVBAGLBSA-N 0 1 277.349 1.993 40 0 CDABMN CN(C)Cc1ccnc([C@@H]2CCCN2Cc2c[nH]cn2)n1 ZINC000257222315 190014791 /nfs/dbraw/zinc/01/47/91/190014791.db2.gz DSVCLWFJZZECCD-AWEZNQCLSA-N 0 1 286.383 1.598 40 0 CDABMN CN1CCC[C@H]1c1ccnc(C(=O)NCc2ccnnc2)c1 ZINC000257248902 190020066 /nfs/dbraw/zinc/02/00/66/190020066.db2.gz JFTKQGNVYYAWOX-HNNXBMFYSA-N 0 1 297.362 1.568 40 0 CDABMN N[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218041229 375780700 /nfs/dbraw/zinc/78/07/00/375780700.db2.gz QSGXPGZAIDUJBB-KKUMJFAQSA-N 0 1 273.357 1.954 40 0 CDABMN Cn1cncc1CN1CCN(C)[C@@H](c2ccccc2)C1 ZINC000257269747 190023912 /nfs/dbraw/zinc/02/39/12/190023912.db2.gz MRFFANLYMPYQSX-MRXNPFEDSA-N 0 1 270.380 1.909 40 0 CDABMN CCc1nc(C)c(CN2CCC3(CC2)OCCC[C@@H]3O)[nH]1 ZINC000257280997 190026085 /nfs/dbraw/zinc/02/60/85/190026085.db2.gz ONGDGZRCHGUCHP-AWEZNQCLSA-N 0 1 293.411 1.786 40 0 CDABMN O=C(NCC[C@@H]1CCCCO1)[C@@H]1Cc2ccccc2CN1 ZINC000224089320 391511108 /nfs/dbraw/zinc/51/11/08/391511108.db2.gz GVBKJKQZNPWVHB-HOTGVXAUSA-N 0 1 288.391 1.776 40 0 CDABMN COC[C@H](C)NC(=O)c1c[nH]c2ccccc2c1=O ZINC000022234015 171379894 /nfs/dbraw/zinc/37/98/94/171379894.db2.gz KXVBULVOUXNFJD-VIFPVBQESA-N 0 1 260.293 1.293 40 0 CDABMN CCN1CCN([C@H](C)C(=O)N2CCc3ccccc32)CC1 ZINC000022585880 171392936 /nfs/dbraw/zinc/39/29/36/171392936.db2.gz CFGRJFGTOBAVKI-CQSZACIVSA-N 0 1 287.407 1.602 40 0 CDABMN O=C(NC1CCCC1)c1cc([C@@H]2CCCCN2)n[nH]1 ZINC000072348359 176373197 /nfs/dbraw/zinc/37/31/97/176373197.db2.gz IZAWHIVIISOUDZ-NSHDSACASA-N 0 1 262.357 1.897 40 0 CDABMN Cc1cc(CN(C)C(=O)c2cc(C3CC3)nn2C)n[nH]1 ZINC000072398009 176396021 /nfs/dbraw/zinc/39/60/21/176396021.db2.gz WOLFXJCWMLMOTQ-UHFFFAOYSA-N 0 1 273.340 1.601 40 0 CDABMN Cc1nc(CNC(=O)COc2ccc3ccccc3c2)n[nH]1 ZINC000078603812 177359231 /nfs/dbraw/zinc/35/92/31/177359231.db2.gz LIXSWTAZVASRTA-UHFFFAOYSA-N 0 1 296.330 1.962 40 0 CDABMN C[C@H]1N(C)C(=O)COC12CCN(Cc1ccco1)CC2 ZINC000096062218 185083124 /nfs/dbraw/zinc/08/31/24/185083124.db2.gz XFMPBJRLFLCFDH-GFCCVEGCSA-N 0 1 278.352 1.491 40 0 CDABMN CCN1CCO[C@H]2[C@H](OCc3ccncc3)CC[C@@H]21 ZINC000096065831 185084326 /nfs/dbraw/zinc/08/43/26/185084326.db2.gz IBNCFGVQXJTCKB-RRFJBIMHSA-N 0 1 262.353 1.850 40 0 CDABMN CN(C)CC(=O)N1CC2(CCN2Cc2ccsc2)C1 ZINC000096078754 185090371 /nfs/dbraw/zinc/09/03/71/185090371.db2.gz NGWGZMAZXXIORP-UHFFFAOYSA-N 0 1 279.409 1.096 40 0 CDABMN c1cc2n(n1)CC[C@@H](COc1ncccn1)N(C1CCC1)C2 ZINC000585098617 342212097 /nfs/dbraw/zinc/21/20/97/342212097.db2.gz ZRRDJHUDZJGRPM-HNNXBMFYSA-N 0 1 299.378 1.879 40 0 CDABMN CC(=O)NCc1cccc([C@@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c1 ZINC000585262710 342250077 /nfs/dbraw/zinc/25/00/77/342250077.db2.gz VNLOKQLPIUBVQZ-UONOGXRCSA-N 0 1 276.336 1.053 40 0 CDABMN O=C([O-])c1ccc(C[N@@H+]2CCc3nccnc3C2)cc1 ZINC000659803989 412495565 /nfs/dbraw/zinc/49/55/65/412495565.db2.gz RKBCTRAWWZUGCZ-UHFFFAOYSA-N 0 1 269.304 1.733 40 0 CDABMN O=C([O-])c1ccc(C[N@H+]2CCc3nccnc3C2)cc1 ZINC000659803989 412495570 /nfs/dbraw/zinc/49/55/70/412495570.db2.gz RKBCTRAWWZUGCZ-UHFFFAOYSA-N 0 1 269.304 1.733 40 0 CDABMN CN(C)C(=O)CO[C@H]1CCOC2(CN(C3CCCC3)C2)C1 ZINC000248037512 362146319 /nfs/dbraw/zinc/14/63/19/362146319.db2.gz VBCHPLGFZJUZNU-AWEZNQCLSA-N 0 1 296.411 1.267 40 0 CDABMN CN1CC2(C1)C[C@@H](Oc1ncccc1F)CS2 ZINC000248083184 362149845 /nfs/dbraw/zinc/14/98/45/362149845.db2.gz QMHZFUJYPCKNFR-SECBINFHSA-N 0 1 254.330 1.789 40 0 CDABMN Cc1cc(Cl)ccc1CN1CCN(CCO)CC1 ZINC000136132643 362171432 /nfs/dbraw/zinc/17/14/32/362171432.db2.gz REIHDGROGRNDEG-UHFFFAOYSA-N 0 1 268.788 1.758 40 0 CDABMN CC(C)N1CCN2C(=O)N(c3ccccn3)C[C@H]2C1 ZINC000085436162 179062855 /nfs/dbraw/zinc/06/28/55/179062855.db2.gz SHXHBWDYWUTQEH-GFCCVEGCSA-N 0 1 260.341 1.416 40 0 biogenic,in-vitro CDABMN c1nc(NC2CC2)cc(N2CCN3CCCC[C@@H]3C2)n1 ZINC000413053581 362752210 /nfs/dbraw/zinc/75/22/10/362752210.db2.gz NXOUYKDDFGPVBH-CYBMUJFWSA-N 0 1 273.384 1.725 40 0 CDABMN COC(=O)[C@@H]1C[C@H](O)CN1C[C@H](C)Cc1ccccc1 ZINC000170084906 362845969 /nfs/dbraw/zinc/84/59/69/362845969.db2.gz KKEDREBDTMFYQW-SNPRPXQTSA-N 0 1 277.364 1.473 40 0 CDABMN Cc1cccc(CN2CC[C@H]3[C@H]2CC(=O)N3C(C)C)n1 ZINC000107251509 186164864 /nfs/dbraw/zinc/16/48/64/186164864.db2.gz ZMQNNQXKYCQABV-LSDHHAIUSA-N 0 1 273.380 1.974 40 0 CDABMN CNC(=O)CC1CCN(Cc2cccnc2N(C)C)CC1 ZINC000019748519 356499224 /nfs/dbraw/zinc/49/92/24/356499224.db2.gz PGDPMGWUTOENTH-UHFFFAOYSA-N 0 1 290.411 1.496 40 0 CDABMN Cc1cc(CN(C)Cc2ccc3c(c2)n(C)c(=O)n3C)n[nH]1 ZINC000036752838 356880457 /nfs/dbraw/zinc/88/04/57/356880457.db2.gz MSQOANRKWHTSPT-UHFFFAOYSA-N 0 1 299.378 1.541 40 0 CDABMN COC[C@@H]1CN(C)C2(CN(C(=O)c3ccc(C)cn3)C2)C1 ZINC000585093945 358099014 /nfs/dbraw/zinc/09/90/14/358099014.db2.gz RQRFSCRROXCTEL-ZDUSSCGKSA-N 0 1 289.379 1.183 40 0 CDABMN O=C(c1ccco1)N1CC2(C1)C[C@@H](CO)CN2CC1CC1 ZINC000585093964 358099141 /nfs/dbraw/zinc/09/91/41/358099141.db2.gz UFBUJTNDLZUMFP-CYBMUJFWSA-N 0 1 290.363 1.198 40 0 CDABMN Cc1nnc(SCCNC(=O)c2ccc(F)cc2)[nH]1 ZINC000222945997 359386124 /nfs/dbraw/zinc/38/61/24/359386124.db2.gz PDKWLKPJIWQHFZ-UHFFFAOYSA-N 0 1 280.328 1.774 40 0 CDABMN COC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218004658 360949946 /nfs/dbraw/zinc/94/99/46/360949946.db2.gz XMBNVDRJNGNVCA-WDEREUQCSA-N 0 1 275.757 1.230 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 ZINC000242750530 261271203 /nfs/dbraw/zinc/27/12/03/261271203.db2.gz ZQZNONTZWRGAPS-XYPYZODXSA-N 0 1 286.372 1.839 40 0 CDABMN COCCN(C(=O)c1cccc2nn[nH]c21)C1CC1 ZINC000225477590 374483872 /nfs/dbraw/zinc/48/38/72/374483872.db2.gz ODAHKAKYCIRVTH-UHFFFAOYSA-N 0 1 260.297 1.209 40 0 CDABMN O=C(c1cscn1)N1CC[C@]2(C1)CCCc1cn[nH]c12 ZINC000306140936 374972702 /nfs/dbraw/zinc/97/27/02/374972702.db2.gz VHHHQJQTPZLYDC-AWEZNQCLSA-N 0 1 288.376 1.986 40 0 CDABMN NC(=O)c1cccc(-c2cccc([C@@H]3CNCCO3)n2)c1 ZINC000257262593 190022127 /nfs/dbraw/zinc/02/21/27/190022127.db2.gz LMALGZSDGQKNON-HNNXBMFYSA-N 0 1 283.331 1.508 40 0 CDABMN CS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1ccc(Br)cc1 ZINC000218197743 375805008 /nfs/dbraw/zinc/80/50/08/375805008.db2.gz BCAYKDOSAQCOBW-IVZWLZJFSA-N 0 1 290.182 1.287 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000257273051 190024551 /nfs/dbraw/zinc/02/45/51/190024551.db2.gz NFAPGRSRCUKHJQ-GFCCVEGCSA-N 0 1 273.340 1.321 40 0 CDABMN O=C(CN1CCCC1)NCc1ccnc([C@@H]2CCCO2)n1 ZINC000257303970 190030599 /nfs/dbraw/zinc/03/05/99/190030599.db2.gz SJNOVYFHBSNWMY-ZDUSSCGKSA-N 0 1 290.367 1.040 40 0 CDABMN COc1ncc(NS(=O)(=O)c2ccc(C)cc2C)cn1 ZINC000224285156 376484556 /nfs/dbraw/zinc/48/45/56/376484556.db2.gz VGKXKPOVJFOFPX-UHFFFAOYSA-N 0 1 293.348 1.903 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2cnc(OC)nc2)cc1 ZINC000224285273 376484631 /nfs/dbraw/zinc/48/46/31/376484631.db2.gz FNZBODOXIARSOZ-UHFFFAOYSA-N 0 1 295.320 1.295 40 0 CDABMN C[C@H]([C@@H](N)c1ccc(Br)cc1)S(C)(=O)=O ZINC000096524766 390540019 /nfs/dbraw/zinc/54/00/19/390540019.db2.gz PHUSHTWAGLAZOI-GMSGAONNSA-N 0 1 292.198 1.882 40 0 CDABMN N=C1Nc2nc(=O)c3ccccc3n2[C@@H](c2ccco2)N1 ZINC000022225441 391035437 /nfs/dbraw/zinc/03/54/37/391035437.db2.gz YNNNYQPWWKKOII-NSHDSACASA-N 0 1 281.275 1.277 40 0 CDABMN Nc1cc(NC(=O)CN2CCCC2)ccc1Cl ZINC000008732429 170351466 /nfs/dbraw/zinc/35/14/66/170351466.db2.gz WWTGPVLBMGNSJW-UHFFFAOYSA-N 0 1 253.733 1.957 40 0 CDABMN O=S(=O)(Nc1cccnc1)c1cccc(O)c1 ZINC000071256384 176095347 /nfs/dbraw/zinc/09/53/47/176095347.db2.gz SLKWANNZLNKIBY-UHFFFAOYSA-N 0 1 250.279 1.588 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)Cn1cccn1 ZINC000072364442 176379742 /nfs/dbraw/zinc/37/97/42/176379742.db2.gz QVFFKBUUBBSKPQ-LLVKDONJSA-N 0 1 259.313 1.278 40 0 CDABMN CN1CCC[C@@H]1c1ccnc(Nc2cncnc2)n1 ZINC000072377390 176385518 /nfs/dbraw/zinc/38/55/18/176385518.db2.gz BJXLFBSGAAWKEA-GFCCVEGCSA-N 0 1 256.313 1.777 40 0 CDABMN CCO[C@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@@H]21 ZINC000096057438 276360076 /nfs/dbraw/zinc/36/00/76/276360076.db2.gz DETGGVGGLORBIN-ILXRZTDVSA-N 0 1 262.353 1.850 40 0 CDABMN C[C@@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)[C@H](C)CN1C ZINC000263574017 297030754 /nfs/dbraw/zinc/03/07/54/297030754.db2.gz NEUIYFPCUUWPGC-VXGBXAGGSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1C[N@H+](C)[C@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574017 297030756 /nfs/dbraw/zinc/03/07/56/297030756.db2.gz NEUIYFPCUUWPGC-VXGBXAGGSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1C[N@@H+](C)[C@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574017 297030758 /nfs/dbraw/zinc/03/07/58/297030758.db2.gz NEUIYFPCUUWPGC-VXGBXAGGSA-N 0 1 262.353 1.909 40 0 CDABMN O=C([O-])[C@@H](c1ccsc1)[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000568402532 294030312 /nfs/dbraw/zinc/03/03/12/294030312.db2.gz LVSBTUDUCQRVQA-NWDGAFQWSA-N 0 1 292.364 1.802 40 0 CDABMN O=C([O-])[C@@H](c1ccsc1)[N@H+]1CCC[C@H](n2cncn2)C1 ZINC000568402532 294030315 /nfs/dbraw/zinc/03/03/15/294030315.db2.gz LVSBTUDUCQRVQA-NWDGAFQWSA-N 0 1 292.364 1.802 40 0 CDABMN Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3Cc2ccncc2)cn1 ZINC000096055744 185076111 /nfs/dbraw/zinc/07/61/11/185076111.db2.gz ZLBBABBUTHGRCP-LSDHHAIUSA-N 0 1 297.362 1.195 40 0 CDABMN O=C(c1ccc[nH]1)N1CC[C@H]2[C@H]1CCN2Cc1ccccn1 ZINC000096064022 185084657 /nfs/dbraw/zinc/08/46/57/185084657.db2.gz YZWAMEWMLJJMRJ-JKSUJKDBSA-N 0 1 296.374 1.899 40 0 CDABMN CC1(C)C[C@]2(CCCN2Cc2cc[nH]n2)[C@H](CC(N)=O)O1 ZINC000585290832 342258831 /nfs/dbraw/zinc/25/88/31/342258831.db2.gz HHOQIJTXCRWUMX-SWLSCSKDSA-N 0 1 292.383 1.187 40 0 CDABMN O=C1C[C@@H]2[C@@H](CCN2Cc2ccoc2)N1c1cncnc1 ZINC000107251826 186165063 /nfs/dbraw/zinc/16/50/63/186165063.db2.gz GKUJDYHWUXQGSA-ZIAGYGMSSA-N 0 1 284.319 1.449 40 0 CDABMN COc1ccc(C(=O)Nc2nc(SC)n[nH]2)cc1 ZINC000016216375 356433829 /nfs/dbraw/zinc/43/38/29/356433829.db2.gz FYMAZAKEWMCUIG-UHFFFAOYSA-N 0 1 264.310 1.788 40 0 CDABMN COc1cc(C)c(S(=O)(=O)NCCN(C)C)cc1C ZINC000074921841 538433109 /nfs/dbraw/zinc/43/31/09/538433109.db2.gz VAGZALJQBGXXIU-UHFFFAOYSA-N 0 1 286.397 1.152 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@H](NC(=O)OCc2ccccc2)C1 ZINC000079413586 356993312 /nfs/dbraw/zinc/99/33/12/356993312.db2.gz UKIGGDFVJCPOST-ZDUSSCGKSA-N 0 1 292.335 1.462 40 0 CDABMN CCOC[C@H]1Cn2cncc2CN(CC2CCOCC2)C1 ZINC000096208217 358720363 /nfs/dbraw/zinc/72/03/63/358720363.db2.gz CGIZLXXSJIZWNR-OAHLLOKOSA-N 0 1 293.411 1.778 40 0 CDABMN C[C@@H]1CCC[N@H+](Cc2cc(C(N)=O)cs2)[C@@H]1C(=O)[O-] ZINC000263044850 359217752 /nfs/dbraw/zinc/21/77/52/359217752.db2.gz JNUXPYORQGHCAK-KCJUWKMLSA-N 0 1 282.365 1.532 40 0 CDABMN C[C@@H]1CCC[N@@H+](Cc2cc(C(N)=O)cs2)[C@@H]1C(=O)[O-] ZINC000263044850 359217754 /nfs/dbraw/zinc/21/77/54/359217754.db2.gz JNUXPYORQGHCAK-KCJUWKMLSA-N 0 1 282.365 1.532 40 0 CDABMN Cc1c(I)ccnc1N(C)N ZINC000199545187 369135166 /nfs/dbraw/zinc/13/51/66/369135166.db2.gz ZCOXDCRGQIVXQH-UHFFFAOYSA-N 0 1 263.082 1.305 40 0 CDABMN Cc1ccc(F)cc1CN1CCN(C[C@@H](C)O)CC1 ZINC000225467340 374467011 /nfs/dbraw/zinc/46/70/11/374467011.db2.gz QGNSVTPXRHSHGO-CYBMUJFWSA-N 0 1 266.360 1.633 40 0 CDABMN O=C([O-])c1ccccc1C[NH2+]Cc1ccn(CCF)n1 ZINC000256054886 190005752 /nfs/dbraw/zinc/00/57/52/190005752.db2.gz YEUMFMABYVHTFP-UHFFFAOYSA-N 0 1 277.299 1.841 40 0 CDABMN CNc1cc([C@H]2CCCN2C(=O)c2ccn[nH]2)nc(C)n1 ZINC000257201222 190010941 /nfs/dbraw/zinc/01/09/41/190010941.db2.gz AGUIFBKHJHEODE-GFCCVEGCSA-N 0 1 286.339 1.527 40 0 CDABMN CO[C@H]1CN(Cc2cccnc2)CC[C@@]12CCCO2 ZINC000257223740 190015029 /nfs/dbraw/zinc/01/50/29/190015029.db2.gz DYQLKWPWEPWQMD-GJZGRUSLSA-N 0 1 262.353 1.852 40 0 CDABMN Cc1cc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)nc(C)n1 ZINC000257236880 190017863 /nfs/dbraw/zinc/01/78/63/190017863.db2.gz HEDYMTWWWQJNQH-CYBMUJFWSA-N 0 1 287.323 1.030 40 0 CDABMN CCc1cc(C(=O)N2CCOC[C@H]2c2[nH]ncc2C)on1 ZINC000257254064 190020430 /nfs/dbraw/zinc/02/04/30/190020430.db2.gz KBKPFUKPIARNEK-NSHDSACASA-N 0 1 290.323 1.482 40 0 CDABMN Cc1ncc(CN(C)C)c([C@@H]2CCCN2c2ncccn2)n1 ZINC000257301532 190030573 /nfs/dbraw/zinc/03/05/73/190030573.db2.gz RYWMTUFHPWYOEG-AWEZNQCLSA-N 0 1 298.394 1.978 40 0 CDABMN Cc1cc([C@@H]2CN(Cc3cnc[nH]3)CCO2)nc(C)n1 ZINC000257335635 190036282 /nfs/dbraw/zinc/03/62/82/190036282.db2.gz YLDCNHJAFVUILT-AWEZNQCLSA-N 0 1 273.340 1.390 40 0 CDABMN Cc1n[nH]c(Sc2c(N)cc(C(N)=O)cc2Cl)n1 ZINC000070462521 377034937 /nfs/dbraw/zinc/03/49/37/377034937.db2.gz BICXFEQLYSPTNN-UHFFFAOYSA-N 0 1 283.744 1.599 40 0 CDABMN Cc1nc(Sc2c(N)cc(C(N)=O)cc2Cl)n[nH]1 ZINC000070462521 377034946 /nfs/dbraw/zinc/03/49/46/377034946.db2.gz BICXFEQLYSPTNN-UHFFFAOYSA-N 0 1 283.744 1.599 40 0 CDABMN CCOC[C@@H]1CCOC12CN(C1CCOCC1)C2 ZINC000253382458 391625134 /nfs/dbraw/zinc/62/51/34/391625134.db2.gz IGNDOWFNGNDRID-LBPRGKRZSA-N 0 1 255.358 1.293 40 0 CDABMN Cc1ccc2c(c1)[nH]cc(C(=O)NC[C@@H]1CCCO1)c2=O ZINC000004861605 170032319 /nfs/dbraw/zinc/03/23/19/170032319.db2.gz RYOXFMYSXFCPKN-NSHDSACASA-N 0 1 286.331 1.745 40 0 CDABMN CC1(C)O[C@@]2(C)CC[C@@H]1[C@@H](O)[C@H]2N1CCOCC1 ZINC000005459436 170101404 /nfs/dbraw/zinc/10/14/04/170101404.db2.gz KVVRWJSJKXCRTD-BYNQJWBRSA-N 0 1 255.358 1.026 40 0 CDABMN COCC(=O)N1CC[C@H](c2nc3ccc(OC)cc3[nH]2)C1 ZINC000035442880 172202901 /nfs/dbraw/zinc/20/29/01/172202901.db2.gz UQBRYZSZKMUKJH-JTQLQIEISA-N 0 1 289.335 1.534 40 0 biogenic,in-vitro CDABMN Cc1nccn1-c1cccc(C2CCN(CC(N)=O)CC2)n1 ZINC000072355722 176375241 /nfs/dbraw/zinc/37/52/41/176375241.db2.gz MFAIIBWXDIJZOC-UHFFFAOYSA-N 0 1 299.378 1.240 40 0 CDABMN CCC(=O)N1CCC(c2cc(CCO)[nH]n2)CC1 ZINC000072361303 176377406 /nfs/dbraw/zinc/37/74/06/176377406.db2.gz RADPRONAIYQWRS-UHFFFAOYSA-N 0 1 251.330 1.061 40 0 CDABMN Cc1cccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388669 176393209 /nfs/dbraw/zinc/39/32/09/176393209.db2.gz KGXABNDDLREHDR-GFCCVEGCSA-N 0 1 299.334 1.189 40 0 CDABMN COCCN1CC[C@]12CCN(C(=O)Cc1ccccc1)C2 ZINC000096075958 185090143 /nfs/dbraw/zinc/09/01/43/185090143.db2.gz YCWBRGAEMFUIOY-KRWDZBQOSA-N 0 1 288.391 1.552 40 0 CDABMN COCC[C@H]1CO[C@]2(CCN(C(=O)c3ccn[nH]3)C2)C1 ZINC000096089640 185094006 /nfs/dbraw/zinc/09/40/06/185094006.db2.gz LOYLLONUTHPEBI-BXUZGUMPSA-N 0 1 279.340 1.067 40 0 CDABMN Cc1nc(CN2CCC3(CC(NC(=O)N(C)C)C3)C2)c[nH]1 ZINC000108527596 186221182 /nfs/dbraw/zinc/22/11/82/186221182.db2.gz VBLIKNXCEPXZTK-UHFFFAOYSA-N 0 1 291.399 1.344 40 0 CDABMN NC(=O)[C@H](N[C@H]1CCSC1)c1ccc(F)cc1 ZINC000134879534 356444706 /nfs/dbraw/zinc/44/47/06/356444706.db2.gz HJEZXGPFWAXEPI-WDEREUQCSA-N 0 1 254.330 1.447 40 0 CDABMN Cc1nc2c(c(=O)[nH]1)CN(Cc1cccs1)CC2 ZINC000019576548 356492554 /nfs/dbraw/zinc/49/25/54/356492554.db2.gz VOGMPXDJDYANDK-UHFFFAOYSA-N 0 1 261.350 1.698 40 0 CDABMN Cc1cccc(CS(=O)(=O)NC2CCN(C)CC2)c1 ZINC000074861079 357929014 /nfs/dbraw/zinc/92/90/14/357929014.db2.gz QMVBVIRASDYSOT-UHFFFAOYSA-N 0 1 282.409 1.509 40 0 CDABMN CN(C)C(=O)[C@@H]1Cn2nccc2CN(Cc2ccccc2)C1 ZINC000096188778 358715526 /nfs/dbraw/zinc/71/55/26/358715526.db2.gz SNFZOVLUSFLACY-HNNXBMFYSA-N 0 1 298.390 1.603 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@@]2(CCN(c3ccccc3)C2=O)C1 ZINC000096224743 358723152 /nfs/dbraw/zinc/72/31/52/358723152.db2.gz YFYWRIVAZLVMPC-MRXNPFEDSA-N 0 1 288.347 1.590 40 0 CDABMN [NH3+][C@@H]1C(=O)[C@@H]2CCCC[C@@H]2C(=O)C1=C([O-])c1ccccc1 ZINC000100488321 358831302 /nfs/dbraw/zinc/83/13/02/358831302.db2.gz RLMCQGNTVUZGDZ-CRWXNKLISA-N 0 1 285.343 1.771 40 0 CDABMN CO[C@H](CN[C@H](C(N)=O)c1ccccc1)C(C)C ZINC000073410582 360459744 /nfs/dbraw/zinc/45/97/44/360459744.db2.gz ZGAWJFLUXPHQQZ-OLZOCXBDSA-N 0 1 250.342 1.474 40 0 CDABMN CC1(C)O[C@@H]2[C@@H](CO)N(Cc3ccccc3)C[C@@H]2O1 ZINC000096023972 360681267 /nfs/dbraw/zinc/68/12/67/360681267.db2.gz AUVSIAZDYGROKK-HZSPNIEDSA-N 0 1 263.337 1.383 40 0 CDABMN O=C(N[C@@H]1CN2CCC1CC2)c1cc(-c2ccccn2)n[nH]1 ZINC000012116533 284124684 /nfs/dbraw/zinc/12/46/84/284124684.db2.gz YZTCBDVMHHFNTC-OAHLLOKOSA-N 0 1 297.362 1.296 40 0 CDABMN C[C@H]1CO[C@@H](CO)CN1CCCCC1CCOCC1 ZINC000225500377 374561814 /nfs/dbraw/zinc/56/18/14/374561814.db2.gz FJARHYHWFLLGMB-DZGCQCFKSA-N 0 1 271.401 1.665 40 0 CDABMN Cc1cccnc1NC(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000225510049 374581796 /nfs/dbraw/zinc/58/17/96/374581796.db2.gz BFZBFZSDEZITDO-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN O=C(NCc1nc2ccc(F)cc2[nH]1)[C@@H]1CCCO1 ZINC000080873528 374993825 /nfs/dbraw/zinc/99/38/25/374993825.db2.gz NRFFGFVEXJSHIU-NSHDSACASA-N 0 1 263.272 1.497 40 0 CDABMN Cc1cncc([C@H]2CCCN2C(=O)c2ccn[nH]2)n1 ZINC000257229410 190015992 /nfs/dbraw/zinc/01/59/92/190015992.db2.gz FXZTTZMIJNXDIB-GFCCVEGCSA-N 0 1 257.297 1.485 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1cccc(C)n1 ZINC000257218553 190014284 /nfs/dbraw/zinc/01/42/84/190014284.db2.gz DDNUHPVADBUTLK-CQSZACIVSA-N 0 1 272.352 1.995 40 0 CDABMN COc1ccccc1NC(=O)[C@H]1CNCc2cn(C)nc21 ZINC000257261571 190022027 /nfs/dbraw/zinc/02/20/27/190022027.db2.gz LHXOOTRXGVDWJJ-NSHDSACASA-N 0 1 286.335 1.254 40 0 CDABMN CN(C)c1cccc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257312489 190031746 /nfs/dbraw/zinc/03/17/46/190031746.db2.gz UOEALVGICJARKB-CQSZACIVSA-N 0 1 287.367 1.444 40 0 CDABMN Cc1ccoc1C(=O)N[C@@H](CO)CN1CCCCC1 ZINC000288441312 197079790 /nfs/dbraw/zinc/07/97/90/197079790.db2.gz IOJUNLBVWANDPN-GFCCVEGCSA-N 0 1 266.341 1.165 40 0 CDABMN COc1ccc([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c(OC)c1 ZINC000242718310 390480194 /nfs/dbraw/zinc/48/01/94/390480194.db2.gz XIUAEWDUYITPRE-VXGBXAGGSA-N 0 1 265.309 1.434 40 0 CDABMN CCn1nnc2c1[C@H](COC)CN(CC1CCOCC1)C2 ZINC000096060849 390912478 /nfs/dbraw/zinc/91/24/78/390912478.db2.gz WGNHOHCGKVAJQA-ZDUSSCGKSA-N 0 1 294.399 1.270 40 0 CDABMN CN(C)CCC[NH2+]Cc1ccc(OCC(=O)[O-])cc1 ZINC000062716800 392802402 /nfs/dbraw/zinc/80/24/02/392802402.db2.gz HDOHYEPQBHMDFC-UHFFFAOYSA-N 0 1 266.341 1.191 40 0 CDABMN O=C(N[C@H]1CCc2nc[nH]c2C1)[C@H]1COc2ccccc2C1 ZINC000332846127 149281973 /nfs/dbraw/zinc/28/19/73/149281973.db2.gz HJNIRVMWGDEFAQ-OLZOCXBDSA-N 0 1 297.358 1.635 40 0 CDABMN N=C1NC(=O)[C@@H](CNc2ccc(Cl)cc2)S1 ZINC000005569870 170115066 /nfs/dbraw/zinc/11/50/66/170115066.db2.gz VCGJDNWULOKWKP-MRVPVSSYSA-N 0 1 255.730 1.918 40 0 CDABMN c1cnc(OC2CCN(Cc3ccncc3)CC2)cn1 ZINC000072351002 176373722 /nfs/dbraw/zinc/37/37/22/176373722.db2.gz JIZAVXCBYDMTGQ-UHFFFAOYSA-N 0 1 270.336 1.915 40 0 CDABMN COc1ncc(CN2CCC[C@@H](c3n[nH]cc3C)C2)cn1 ZINC000072386214 176391595 /nfs/dbraw/zinc/39/15/95/176391595.db2.gz HMWQHTLEAORXJW-CYBMUJFWSA-N 0 1 287.367 1.896 40 0 CDABMN C[C@H](CC[NH+](C)C)NC(=O)c1cc(F)ccc1[O-] ZINC000080032103 177598692 /nfs/dbraw/zinc/59/86/92/177598692.db2.gz ZOGVWNFGGCIKRI-SECBINFHSA-N 0 1 254.305 1.601 40 0 CDABMN CC(=O)[C@H]1[C@H](c2ccco2)c2c(C)[nH]nc2C[C@@]1(C)O ZINC000006812809 277100241 /nfs/dbraw/zinc/10/02/41/277100241.db2.gz ZZVNTJXTNJXMSA-QLFBSQMISA-N 0 1 274.320 1.955 40 0 CDABMN CCOc1cc(N2CC(c3nc(C)n[nH]3)C2)nc(C)n1 ZINC000895330468 619575934 /nfs/dbraw/zinc/57/59/34/619575934.db2.gz UIOVETFLCLBHDG-UHFFFAOYSA-N 0 1 274.328 1.214 40 0 CDABMN CCOc1cc(N2CC(c3n[nH]c(C)n3)C2)nc(C)n1 ZINC000895330468 619575940 /nfs/dbraw/zinc/57/59/40/619575940.db2.gz UIOVETFLCLBHDG-UHFFFAOYSA-N 0 1 274.328 1.214 40 0 CDABMN CC(=O)N1C[C@@H](F)[C@@H](OCc2nc3ccc(C)cc3[nH]2)C1 ZINC000096112068 185100522 /nfs/dbraw/zinc/10/05/22/185100522.db2.gz HEUCRJLHLOLKCX-RISCZKNCSA-N 0 1 291.326 1.957 40 0 biogenic,in-vitro CDABMN Cc1ccc(C[C@H]2[C@@H](O)CCC[N@H+]2CC(=O)[O-])cc1 ZINC000585273357 342255807 /nfs/dbraw/zinc/25/58/07/342255807.db2.gz CPIWSLURFXXQNK-KBPBESRZSA-N 0 1 263.337 1.447 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000107252082 186164241 /nfs/dbraw/zinc/16/42/41/186164241.db2.gz IBPMUFZYKIKQLS-UWVGGRQHSA-N 0 1 266.322 1.012 40 0 CDABMN CSc1n[nH]c(N[C@@H]2OC(=O)c3ccccc32)n1 ZINC000036613050 356407929 /nfs/dbraw/zinc/40/79/29/356407929.db2.gz ILRQIDMEGVKIKA-MRVPVSSYSA-N 0 1 262.294 1.808 40 0 CDABMN CSc1n[nH]c(NC(=O)NC2CCCCC2)n1 ZINC000016248661 356434526 /nfs/dbraw/zinc/43/45/26/356434526.db2.gz PLVLSFXPZGRWMK-UHFFFAOYSA-N 0 1 255.347 1.981 40 0 CDABMN C[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1 ZINC000062624827 357477812 /nfs/dbraw/zinc/47/78/12/357477812.db2.gz VTTPEZQPSQRZBW-SNVBAGLBSA-N 0 1 252.745 1.703 40 0 CDABMN COc1ccc(S(=O)(=O)NCCN(C)C)c(C)c1C ZINC000074935868 357933170 /nfs/dbraw/zinc/93/31/70/357933170.db2.gz ZJZILIRHXBZBCW-UHFFFAOYSA-N 0 1 286.397 1.152 40 0 CDABMN COCCN1CCn2cc(CN(C)C(C)C)nc2C1 ZINC000096197207 358716435 /nfs/dbraw/zinc/71/64/35/358716435.db2.gz IOJIUWYLXMATMF-UHFFFAOYSA-N 0 1 266.389 1.185 40 0 CDABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccc(F)c(F)c2)[NH2+]1 ZINC000096300042 358731786 /nfs/dbraw/zinc/73/17/86/358731786.db2.gz YVEUDQPFQNWVPS-GHMZBOCLSA-N 0 1 279.246 1.376 40 0 CDABMN CCOC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217993016 360648210 /nfs/dbraw/zinc/64/82/10/360648210.db2.gz ROTMIRMNNONLBQ-STQMWFEESA-N 0 1 269.366 1.275 40 0 CDABMN CC[C@H](O)[C@H]1CCCC[N@H+]1CCN1CCOC1=O ZINC000076325346 367025430 /nfs/dbraw/zinc/02/54/30/367025430.db2.gz PHRBDCPEMDIBGR-NEPJUHHUSA-N 0 1 256.346 1.064 40 0 CDABMN COc1cc2c(=O)ccn(Cc3nn[nH]n3)c2cc1Cl ZINC000064874641 374240874 /nfs/dbraw/zinc/24/08/74/374240874.db2.gz MIQBCRWWIIBOAD-UHFFFAOYSA-N 0 1 291.698 1.225 40 0 CDABMN COc1ccc(-c2ccc3nnc(CN)n3n2)cc1OC ZINC000217554137 375671930 /nfs/dbraw/zinc/67/19/30/375671930.db2.gz UQCXUYJXSLSSJT-UHFFFAOYSA-N 0 1 285.307 1.267 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1cccc(C)n1 ZINC000257218552 190013648 /nfs/dbraw/zinc/01/36/48/190013648.db2.gz DDNUHPVADBUTLK-AWEZNQCLSA-N 0 1 272.352 1.995 40 0 CDABMN C[C@H]1CCc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2C1 ZINC000012146881 390202409 /nfs/dbraw/zinc/20/24/09/390202409.db2.gz IPZMEBHLTDWGEL-IINYFYTJSA-N 0 1 288.395 1.359 40 0 CDABMN CC[N@H+]1CCC[C@H]1c1ccc(N2CCN(C)CC2)nc1 ZINC000072216514 390621343 /nfs/dbraw/zinc/62/13/43/390621343.db2.gz JWQYCCKOQQFXKZ-HNNXBMFYSA-N 0 1 274.412 1.990 40 0 CDABMN CO[C@H]1CN(Cc2ccc(C)o2)[C@@H]2CCCO[C@@H]21 ZINC000096057407 390912407 /nfs/dbraw/zinc/91/24/07/390912407.db2.gz BSVRLSHZYPHPKL-RDBSUJKOSA-N 0 1 251.326 1.966 40 0 CDABMN Cc1c[nH]c([C@H]2COCCN2C(=O)CN2CCCCC2)n1 ZINC000257223570 391648304 /nfs/dbraw/zinc/64/83/04/391648304.db2.gz DXYYFSPGDRXYDW-CYBMUJFWSA-N 0 1 292.383 1.104 40 0 CDABMN CC(C)CSC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000005613916 170119757 /nfs/dbraw/zinc/11/97/57/170119757.db2.gz KLIMQSQXHZRZIP-MRVPVSSYSA-N 0 1 267.441 1.437 40 0 CDABMN C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)CCN1 ZINC000071978920 176307917 /nfs/dbraw/zinc/30/79/17/176307917.db2.gz ZWXKUMLIKSAECV-QMMMGPOBSA-N 0 1 256.708 1.913 40 0 CDABMN COC[C@H]1CN(Cc2ccccn2)CCN(C(C)=O)C1 ZINC000072343691 176372176 /nfs/dbraw/zinc/37/21/76/176372176.db2.gz XMIHMWMIMPQJEE-AWEZNQCLSA-N 0 1 277.368 1.008 40 0 CDABMN COc1ccc(OCC2CCN(CC(N)=O)CC2)cc1 ZINC000072367777 176382527 /nfs/dbraw/zinc/38/25/27/176382527.db2.gz NHRIVMGUZOXYQT-UHFFFAOYSA-N 0 1 278.352 1.271 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cccs1 ZINC000257223119 302329628 /nfs/dbraw/zinc/32/96/28/302329628.db2.gz DVYCJZKDOOFBSO-JTQLQIEISA-N 0 1 277.349 1.993 40 0 CDABMN CCOCC(=O)N1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000096070833 185087441 /nfs/dbraw/zinc/08/74/41/185087441.db2.gz CMEOEBAGWBHFHL-UHFFFAOYSA-N 0 1 289.379 1.152 40 0 CDABMN COCc1nnc2n1CC[N@@H+](C1CCCC1)[C@H](C)C2 ZINC000585097356 342211588 /nfs/dbraw/zinc/21/15/88/342211588.db2.gz JGUWCCBTRMVTMR-LLVKDONJSA-N 0 1 264.373 1.614 40 0 CDABMN CNC(=O)CC[C@@]1(OC)CCCN(Cc2[nH]cnc2C)C1 ZINC000585277690 342256307 /nfs/dbraw/zinc/25/63/07/342256307.db2.gz WZDZXPYPALZYRF-HNNXBMFYSA-N 0 1 294.399 1.225 40 0 CDABMN C([C@H]1CCCCO1)N1CCN(C[C@H]2CCCCO2)CC1 ZINC000019365911 356483035 /nfs/dbraw/zinc/48/30/35/356483035.db2.gz UNSLULGNELHPHQ-HZPDHXFCSA-N 0 1 282.428 1.742 40 0 CDABMN CC(=O)NCc1ccc(-c2cc(CN(C)C)n(C)n2)cc1 ZINC000019022119 356474614 /nfs/dbraw/zinc/47/46/14/356474614.db2.gz UYUBHAUBAOZSMR-UHFFFAOYSA-N 0 1 286.379 1.785 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410475 356992646 /nfs/dbraw/zinc/99/26/46/356992646.db2.gz FWVPOXCUEDGPON-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN CC1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000072397374 357831970 /nfs/dbraw/zinc/83/19/70/357831970.db2.gz CZVLENAMHGBUMQ-UHFFFAOYSA-N 0 1 276.384 1.545 40 0 CDABMN [NH3+][C@H]1C(=O)[C@@H]2CCCC[C@@H]2C(=O)C1=C([O-])c1ccccc1 ZINC000100488323 358831071 /nfs/dbraw/zinc/83/10/71/358831071.db2.gz RLMCQGNTVUZGDZ-RFQIPJPRSA-N 0 1 285.343 1.771 40 0 CDABMN O=C(CN1C(=O)c2ccccc2C1=O)[C@@H]1CCCC1=O ZINC000100666551 358833524 /nfs/dbraw/zinc/83/35/24/358833524.db2.gz VNCNCYYLZRMBNY-LLVKDONJSA-N 0 1 271.272 1.221 40 0 CDABMN CN[C@H](C(N)=O)c1ccc(F)c(Br)c1 ZINC000037869889 359462868 /nfs/dbraw/zinc/46/28/68/359462868.db2.gz DXELBIYXRPQAIU-QMMMGPOBSA-N 0 1 261.094 1.334 40 0 CDABMN CNC(=S)N1CCN(C2Cc3ccccc3C2)CC1 ZINC000225212185 359560399 /nfs/dbraw/zinc/56/03/99/359560399.db2.gz RQGKMTMQDAFZHN-UHFFFAOYSA-N 0 1 275.421 1.276 40 0 CDABMN Cc1nc(CNC(=O)[C@@H](C)CCOc2ccccc2)n[nH]1 ZINC000073080161 360245118 /nfs/dbraw/zinc/24/51/18/360245118.db2.gz HTGNESAHXILGHK-NSHDSACASA-N 0 1 288.351 1.835 40 0 CDABMN CN1CCN(c2ccccc2NC(=O)C(F)(F)F)CC1 ZINC000007387844 364883491 /nfs/dbraw/zinc/88/34/91/364883491.db2.gz YCSPAIGROBMQQP-UHFFFAOYSA-N 0 1 287.285 1.939 40 0 CDABMN CS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1ccc(Br)cc1 ZINC000218197661 367261276 /nfs/dbraw/zinc/26/12/76/367261276.db2.gz BCAYKDOSAQCOBW-AEJSXWLSSA-N 0 1 290.182 1.287 40 0 CDABMN C[C@@H]1CO[C@@H](CO)CN1CCCCC1CCOCC1 ZINC000225500435 189754863 /nfs/dbraw/zinc/75/48/63/189754863.db2.gz FJARHYHWFLLGMB-UKRRQHHQSA-N 0 1 271.401 1.665 40 0 CDABMN CCC[C@@H](C)[C@H]1CCC[N@H+]1CC(=O)NCC(=O)[O-] ZINC000225569257 375165121 /nfs/dbraw/zinc/16/51/21/375165121.db2.gz PWNFWQRCPZUIAR-GHMZBOCLSA-N 0 1 256.346 1.088 40 0 CDABMN Cc1c(CNCc2cnn(CCF)c2)cnn1C ZINC000256051979 190004010 /nfs/dbraw/zinc/00/40/10/190004010.db2.gz LJJXVICEFNRMIJ-UHFFFAOYSA-N 0 1 251.309 1.184 40 0 CDABMN c1cc(CC[C@H]2CN(C3CCOCC3)CCO2)ncn1 ZINC000257205496 190011331 /nfs/dbraw/zinc/01/13/31/190011331.db2.gz AZIWDGJCPKWNPP-HNNXBMFYSA-N 0 1 277.368 1.289 40 0 CDABMN CO[C@H]1CN(Cc2c(C)nn(C)c2C)C[C@@]12CCCO2 ZINC000257336366 190036181 /nfs/dbraw/zinc/03/61/81/190036181.db2.gz YOBWGEWUYVUDRL-GJZGRUSLSA-N 0 1 279.384 1.417 40 0 CDABMN CCCOC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000070461614 377036067 /nfs/dbraw/zinc/03/60/67/377036067.db2.gz CNAROGPNZAZCEJ-UHFFFAOYSA-N 0 1 277.368 1.587 40 0 CDABMN O=C(c1cc2c(cc1Cl)OCCO2)N1CCNCC1 ZINC000041126407 284619848 /nfs/dbraw/zinc/61/98/48/284619848.db2.gz MVTHEQZUPYHRQC-UHFFFAOYSA-N 0 1 282.727 1.157 40 0 CDABMN Cc1cc(CN2CC[N@@H+](C)[C@@H](C(C)C)C2)nn1C ZINC000488020584 392297763 /nfs/dbraw/zinc/29/77/63/392297763.db2.gz BYGBSYTWOGIOHM-CQSZACIVSA-N 0 1 250.390 1.501 40 0 CDABMN CCN1CCN([C@@H](CC(C)C)c2nnnn2C(C)C)CC1 ZINC000020140391 171026859 /nfs/dbraw/zinc/02/68/59/171026859.db2.gz FMDXDUHUBMRBHX-AWEZNQCLSA-N 0 1 294.447 1.979 40 0 CDABMN O=C([O-])C[N@@H+](Cc1ccc2c(c1)OCCO2)C1CC1 ZINC000032112888 171706093 /nfs/dbraw/zinc/70/60/93/171706093.db2.gz FVQDTFDCXVAZGJ-UHFFFAOYSA-N 0 1 263.293 1.507 40 0 CDABMN O=C(CNCc1ccccc1)N1CCC2(CC1)OCCO2 ZINC000057711891 175601125 /nfs/dbraw/zinc/60/11/25/175601125.db2.gz FJWGNSOZRDJKPO-UHFFFAOYSA-N 0 1 290.363 1.142 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cc2cccnc2)C1 ZINC000072385376 176390134 /nfs/dbraw/zinc/39/01/34/176390134.db2.gz BGKDOONBEMQTPF-ZDUSSCGKSA-N 0 1 270.336 1.672 40 0 CDABMN Cc1noc([C@@]2(C)CCCN(Cc3cnn(C)c3)C2)n1 ZINC000072385832 176390413 /nfs/dbraw/zinc/39/04/13/176390413.db2.gz ASAIKGKLPNQMMW-AWEZNQCLSA-N 0 1 275.356 1.665 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cccnc1 ZINC000072388601 176393324 /nfs/dbraw/zinc/39/33/24/176393324.db2.gz MGVVHGJIQXYXIK-LBPRGKRZSA-N 0 1 299.334 1.142 40 0 CDABMN O=C(CCn1ccnc1)N1CCNC[C@@H]1c1ccccc1 ZINC000257287122 279760084 /nfs/dbraw/zinc/76/00/84/279760084.db2.gz POPQEAJKAYZQOA-OAHLLOKOSA-N 0 1 284.363 1.446 40 0 CDABMN COC(=O)[C@@H]1CCCCC[C@@H]1NCc1nncn1C ZINC000162451666 323213441 /nfs/dbraw/zinc/21/34/41/323213441.db2.gz NOPBUMJJSUYNKX-MNOVXSKESA-N 0 1 266.345 1.027 40 0 CDABMN CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(C)C ZINC000247990733 334293046 /nfs/dbraw/zinc/29/30/46/334293046.db2.gz KKADVFXPDFSQGJ-HNNXBMFYSA-N 0 1 275.396 1.327 40 0 CDABMN O=C(c1[nH]nc2c1CN(CC1CC1)CC2)N1CC=CC1 ZINC000096066596 185083833 /nfs/dbraw/zinc/08/38/33/185083833.db2.gz QGXRQVSTUKWOEQ-UHFFFAOYSA-N 0 1 272.352 1.190 40 0 CDABMN CO[C@H]1CCN(C(=O)CN(C)C)C[C@@H]1Cc1ccccc1 ZINC000096110500 185100708 /nfs/dbraw/zinc/10/07/08/185100708.db2.gz GJTSVZVUSKNLFM-HOTGVXAUSA-N 0 1 290.407 1.654 40 0 CDABMN C[C@]1(c2ccccc2)CCCN(CCNS(C)(=O)=O)C1 ZINC000079097507 362141088 /nfs/dbraw/zinc/14/10/88/362141088.db2.gz PNRBYJWFJMKGFS-HNNXBMFYSA-N 0 1 296.436 1.589 40 0 CDABMN O=C([N-]C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(F)(F)F ZINC000254303151 342434339 /nfs/dbraw/zinc/43/43/39/342434339.db2.gz GHBNKDTUGOITPV-VHSXEESVSA-N 0 1 264.291 1.929 40 0 CDABMN O=C([N-]C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C(F)(F)F ZINC000254303151 342434340 /nfs/dbraw/zinc/43/43/40/342434340.db2.gz GHBNKDTUGOITPV-VHSXEESVSA-N 0 1 264.291 1.929 40 0 CDABMN CN1CCN(c2ccncn2)C[C@H]1c1ccccc1 ZINC000257205634 362576860 /nfs/dbraw/zinc/57/68/60/362576860.db2.gz AZYNYWUGHGIXGI-AWEZNQCLSA-N 0 1 254.337 1.970 40 0 CDABMN CN1CCCC[C@@H]1c1cncc(N2CCC(O)CC2)n1 ZINC000257219765 362578295 /nfs/dbraw/zinc/57/82/95/362578295.db2.gz DIAMEFHLHFWNEJ-CQSZACIVSA-N 0 1 276.384 1.595 40 0 CDABMN Nc1[nH]nc2nc([C@H]3CCCN(c4ncccn4)C3)ccc12 ZINC000257334525 362587065 /nfs/dbraw/zinc/58/70/65/362587065.db2.gz YGIIIRFPBZKORD-JTQLQIEISA-N 0 1 295.350 1.714 40 0 CDABMN c1cc2nc(C3CCN(Cc4c[nH]cn4)CC3)ccn2n1 ZINC000257344248 362588181 /nfs/dbraw/zinc/58/81/81/362588181.db2.gz ZWGKAZLLLPMZAF-UHFFFAOYSA-N 0 1 282.351 1.832 40 0 CDABMN NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000000021557 355879824 /nfs/dbraw/zinc/87/98/24/355879824.db2.gz HEMNVSCJOZIBEQ-UHFFFAOYSA-N 0 1 277.711 1.796 40 0 in-vitro CDABMN COC(=O)C[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408546505 355979871 /nfs/dbraw/zinc/97/98/71/355979871.db2.gz DZVQECXHCPFKTQ-UHFFFAOYSA-N 0 1 277.320 1.278 40 0 CDABMN COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@]31CC[N@H+](C)C2 ZINC000003881813 356012112 /nfs/dbraw/zinc/01/21/12/356012112.db2.gz ASUTZQLVASHGKV-HACGYAERSA-N 0 1 287.359 1.850 40 0 biogenic CDABMN O=c1[nH]c2ccccc2c(=O)n1CCc1cnc[nH]1 ZINC000408712802 356099737 /nfs/dbraw/zinc/09/97/37/356099737.db2.gz SMPRAWRNRFYDCC-UHFFFAOYSA-N 0 1 256.265 1.068 40 0 CDABMN CN(C)CCn1nc(-c2nccc3ccccc32)oc1=O ZINC000012154261 356288784 /nfs/dbraw/zinc/28/87/84/356288784.db2.gz IUPGCNLKNFEZQF-UHFFFAOYSA-N 0 1 284.319 1.613 40 0 CDABMN Cc1cc(C)n2nc(C3=CC[N@@H+](CC(=O)[O-])CC3)cc2n1 ZINC000012186128 356290835 /nfs/dbraw/zinc/29/08/35/356290835.db2.gz QRTJCZPASOPQSG-UHFFFAOYSA-N 0 1 286.335 1.520 40 0 CDABMN S=C(NCCc1cnc[nH]1)NC1CCCCC1 ZINC000013741789 356355481 /nfs/dbraw/zinc/35/54/81/356355481.db2.gz VTOSZEZIVREOGU-UHFFFAOYSA-N 0 1 252.387 1.749 40 0 CDABMN O=C(OCc1ccccc1)N1CCC[C@H]1Cc1nn[nH]n1 ZINC000026895431 356700427 /nfs/dbraw/zinc/70/04/27/356700427.db2.gz YQFBRJAXXJJRQY-LBPRGKRZSA-N 0 1 287.323 1.543 40 0 CDABMN O=C([O-])C[NH2+]C[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393343 356989690 /nfs/dbraw/zinc/98/96/90/356989690.db2.gz IFEIQTGDRPSKFT-AWEZNQCLSA-N 0 1 262.353 1.573 40 0 CDABMN COc1cccc(CNC(=O)[C@@H]2CCc3[nH]cnc3C2)c1 ZINC000220279938 358103956 /nfs/dbraw/zinc/10/39/56/358103956.db2.gz BJTBEUCGRZTPDG-GFCCVEGCSA-N 0 1 285.347 1.840 40 0 CDABMN Cc1ccc(CN2CC[C@H]([NH+](C)C)C[C@@H]2C(=O)[O-])cc1 ZINC000096198693 358717201 /nfs/dbraw/zinc/71/72/01/358717201.db2.gz HQRWHMJJEVALCL-LSDHHAIUSA-N 0 1 276.380 1.974 40 0 CDABMN COCCN1C(=O)CCC12CCN(Cc1ccoc1)CC2 ZINC000096228056 358723875 /nfs/dbraw/zinc/72/38/75/358723875.db2.gz XSDUCMZEEHDTLS-UHFFFAOYSA-N 0 1 292.379 1.883 40 0 CDABMN CC(=O)N[C@H]1[C@H](c2ccccc2)N(C)CC[C@@]1(C)O ZINC000514289402 360125192 /nfs/dbraw/zinc/12/51/92/360125192.db2.gz KCZGGDSWEFYEHZ-SOUVJXGZSA-N 0 1 262.353 1.319 40 0 biogenic,in-vitro CDABMN O=c1[nH][n-]c2c1[C@@H]1CC[C@H](C2)[N@@H+]1Cc1ccccc1 ZINC000229941445 367490649 /nfs/dbraw/zinc/49/06/49/367490649.db2.gz BSPOJNBSPUPMFB-XBFCOCLRSA-N 0 1 255.321 1.525 40 0 CDABMN O=c1[nH][n-]c2c1[C@@H]1CC[C@H](C2)[N@H+]1Cc1ccccc1 ZINC000229941445 367490655 /nfs/dbraw/zinc/49/06/55/367490655.db2.gz BSPOJNBSPUPMFB-XBFCOCLRSA-N 0 1 255.321 1.525 40 0 CDABMN COC(=O)CSc1nc(Cc2ccccc2)n[nH]1 ZINC000193409785 370117770 /nfs/dbraw/zinc/11/77/70/370117770.db2.gz OFNLEYGIEIORPI-UHFFFAOYSA-N 0 1 263.322 1.661 40 0 CDABMN O=C(NCC1CCOCC1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225512008 374626819 /nfs/dbraw/zinc/62/68/19/374626819.db2.gz WZUWGTLHELNYQL-LLVKDONJSA-N 0 1 263.341 1.057 40 0 CDABMN COC(=O)C1CCN(C(=O)[C@@H](N)c2ccccc2)CC1 ZINC000058425786 375757931 /nfs/dbraw/zinc/75/79/31/375757931.db2.gz AGMBZCOYTBEWJN-ZDUSSCGKSA-N 0 1 276.336 1.098 40 0 CDABMN COCCN1CCC[C@H](c2nccnc2Cl)C1 ZINC000257263224 190022409 /nfs/dbraw/zinc/02/24/09/190022409.db2.gz LOYPOCQMISLGSV-JTQLQIEISA-N 0 1 255.749 1.956 40 0 CDABMN O=C1CO[C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C[C@@H]2N1 ZINC000257319050 190033210 /nfs/dbraw/zinc/03/32/10/190033210.db2.gz VQLBJOSZFDVFSE-LSDHHAIUSA-N 0 1 285.347 1.257 40 0 CDABMN O=C(C1CC1)N1C[C@@H]2CCN(Cc3cccnc3)[C@@H]2C1 ZINC000096246080 256832724 /nfs/dbraw/zinc/83/27/24/256832724.db2.gz MGBCSJYQBXLBHZ-LSDHHAIUSA-N 0 1 271.364 1.524 40 0 CDABMN O=C([O-])[C@@H]1C[NH2+][C@H](c2cc3c(cc2Cl)OCO3)S1 ZINC000408976482 390971232 /nfs/dbraw/zinc/97/12/32/390971232.db2.gz FSXLKURSWFYHNN-UWVGGRQHSA-N 0 1 287.724 1.857 40 0 CDABMN CCc1cccc2c(=O)c(C(=O)NCCOC)c[nH]c12 ZINC000012498639 391139986 /nfs/dbraw/zinc/13/99/86/391139986.db2.gz YOMKHBAJEOKVGO-UHFFFAOYSA-N 0 1 274.320 1.879 40 0 CDABMN CSc1ncnc2c1ncn2CN1CCCCC1 ZINC000005559316 170113492 /nfs/dbraw/zinc/11/34/92/170113492.db2.gz YETBGARXBXJFOL-UHFFFAOYSA-N 0 1 263.370 1.992 40 0 CDABMN CCc1nc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)n[nH]1 ZINC000006821689 170246547 /nfs/dbraw/zinc/24/65/47/170246547.db2.gz SBGYJQISKFKCEB-AEJSXWLSSA-N 0 1 280.397 1.764 40 0 CDABMN CCc1n[nH]c(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000006821689 170246548 /nfs/dbraw/zinc/24/65/48/170246548.db2.gz SBGYJQISKFKCEB-AEJSXWLSSA-N 0 1 280.397 1.764 40 0 CDABMN CCCN(CCC)C1(Cc2cc(CO)on2)COC1 ZINC000067897718 175801186 /nfs/dbraw/zinc/80/11/86/175801186.db2.gz LQVRMQRNNAQFAP-UHFFFAOYSA-N 0 1 268.357 1.600 40 0 biogenic,in-vitro CDABMN Cn1ccnc1CNc1cncc([C@@H]2CCCCN2C)n1 ZINC000072366228 176381317 /nfs/dbraw/zinc/38/13/17/176381317.db2.gz NWHXBBCXGXUHFE-ZDUSSCGKSA-N 0 1 286.383 1.979 40 0 CDABMN COc1ccc(CN[C@H]2CCC(=O)NC2)c(Cl)c1OC ZINC000078605087 177359473 /nfs/dbraw/zinc/35/94/73/177359473.db2.gz AXJCCUXNPHYZPO-JTQLQIEISA-N 0 1 298.770 1.725 40 0 CDABMN CC[C@@H]1COC(C)(C)CN1C(=O)[C@H]1CCCN1C ZINC000652760107 424028805 /nfs/dbraw/zinc/02/88/05/424028805.db2.gz TYPUFMAWVZQINL-VXGBXAGGSA-N 0 1 254.374 1.497 40 0 CDABMN CC(=O)N[C@@H]1CCCC[C@@H]1[N@H+](CC(=O)[O-])C(C)C ZINC000101670268 278140948 /nfs/dbraw/zinc/14/09/48/278140948.db2.gz MBLHSRDQXJMBKN-NEPJUHHUSA-N 0 1 256.346 1.229 40 0 CDABMN CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(CCO)C1 ZINC000079407997 279004787 /nfs/dbraw/zinc/00/47/87/279004787.db2.gz INVANCCBUSPUNE-LBPRGKRZSA-N 0 1 272.389 1.700 40 0 CDABMN O=c1[nH][n-]c2c1[C@@H]1CC[C@H](C2)[N@@H+]1Cc1ccccc1 ZINC000245227136 334185356 /nfs/dbraw/zinc/18/53/56/334185356.db2.gz BSPOJNBSPUPMFB-KWCYVHTRSA-N 0 1 255.321 1.525 40 0 CDABMN O=c1[nH][n-]c2c1[C@@H]1CC[C@H](C2)[N@H+]1Cc1ccccc1 ZINC000245227136 334185358 /nfs/dbraw/zinc/18/53/58/334185358.db2.gz BSPOJNBSPUPMFB-KWCYVHTRSA-N 0 1 255.321 1.525 40 0 CDABMN CCOC(=O)CCN1CCN(c2ccccc2)CC1 ZINC000052710528 520679295 /nfs/dbraw/zinc/67/92/95/520679295.db2.gz HETBVARBVHYHHU-UHFFFAOYSA-N 0 1 262.353 1.762 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1C ZINC000074932259 567903594 /nfs/dbraw/zinc/90/35/94/567903594.db2.gz IWGCIRRYIYBLJY-UHFFFAOYSA-N 0 1 298.389 1.991 40 0 CDABMN Cc1c(C)n(C)c2ccc(NC(=O)[C@@H]3CNCCO3)cc12 ZINC000585164854 342494602 /nfs/dbraw/zinc/49/46/02/342494602.db2.gz WESVUEBLIQXDJX-HNNXBMFYSA-N 0 1 287.363 1.722 40 0 CDABMN COCCN1CCO[C@H]2[C@H](OCc3cccnc3)CC[C@@H]21 ZINC000096041741 185070117 /nfs/dbraw/zinc/07/01/17/185070117.db2.gz KQIHHUURAFJDGW-ARFHVFGLSA-N 0 1 292.379 1.476 40 0 CDABMN O=C(CC1CC1)NCc1cn2c(n1)CN(CC1CC1)CC2 ZINC000096059458 185079772 /nfs/dbraw/zinc/07/97/72/185079772.db2.gz HGWKPOOHWREMFZ-UHFFFAOYSA-N 0 1 288.395 1.525 40 0 CDABMN CNC(=O)CN1CC[C@@H]2CN(c3ccccc3F)C[C@@H]2C1 ZINC000096081421 185091064 /nfs/dbraw/zinc/09/10/64/185091064.db2.gz PJCCFZXACGRFLF-OLZOCXBDSA-N 0 1 291.370 1.330 40 0 CDABMN Cc1cnn(C)c1CN1CCC[C@@]2(CCC(=O)O2)C1 ZINC000585282103 342258434 /nfs/dbraw/zinc/25/84/34/342258434.db2.gz AJDVZTMUFUFLOF-CQSZACIVSA-N 0 1 263.341 1.400 40 0 CDABMN O=C1C[C@@H]2[C@@H](CCN2Cc2ccccn2)N1c1cncnc1 ZINC000107800245 186190895 /nfs/dbraw/zinc/19/08/95/186190895.db2.gz XJBGVXAKVUSHQZ-HUUCEWRRSA-N 0 1 295.346 1.251 40 0 CDABMN C[C@@H]1CN(C(=O)NCC2=CCCCC2)C[C@H](C)N1CCO ZINC000333981461 363305636 /nfs/dbraw/zinc/30/56/36/363305636.db2.gz ASMLHRFISYMMLP-OKILXGFUSA-N 0 1 295.427 1.583 40 0 CDABMN C[C@@H](NC(=O)c1ccco1)c1n[nH]c(-c2ccncc2)n1 ZINC000012114821 356287891 /nfs/dbraw/zinc/28/78/91/356287891.db2.gz IMCNULLCMBFBCX-SECBINFHSA-N 0 1 283.291 1.951 40 0 CDABMN C[C@H](NC(=O)c1ccncc1)c1n[nH]c(-c2ccncc2)n1 ZINC000012144624 356288721 /nfs/dbraw/zinc/28/87/21/356288721.db2.gz FMWXTDBVHKXMTH-JTQLQIEISA-N 0 1 294.318 1.753 40 0 CDABMN C[N@H+](Cc1ccccc1)C[C@@H]1CCCN1C(=O)C[NH3+] ZINC000079415161 356994059 /nfs/dbraw/zinc/99/40/59/356994059.db2.gz GEMGMSIYTUDBGY-AWEZNQCLSA-N 0 1 261.369 1.068 40 0 CDABMN C[N@@H+](CC(=O)[O-])Cc1ccnc(Br)c1 ZINC000079421712 356996372 /nfs/dbraw/zinc/99/63/72/356996372.db2.gz OYNVCSHLBINIRI-UHFFFAOYSA-N 0 1 259.103 1.361 40 0 CDABMN C[C@@H]1CNCCN1C(=O)COc1ccc(Cl)cc1 ZINC000054369768 357318604 /nfs/dbraw/zinc/31/86/04/357318604.db2.gz SMSOPCSUBLRHEC-SNVBAGLBSA-N 0 1 268.744 1.539 40 0 CDABMN Cc1ccc(COC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000016579255 357524919 /nfs/dbraw/zinc/52/49/19/357524919.db2.gz NAFHMESIBRXAPD-INMHGKMJSA-N 0 1 293.407 1.982 40 0 CDABMN c1cc(CN2C[C@H](OCC3CC3)[C@H]3COC[C@H]32)ccn1 ZINC000096185027 358714302 /nfs/dbraw/zinc/71/43/02/358714302.db2.gz ZZPUKIUMYQRRGD-XHSDSOJGSA-N 0 1 274.364 1.707 40 0 CDABMN c1cc(CN2CCc3ncc(Cn4cncn4)n3CC2)co1 ZINC000096196981 358716552 /nfs/dbraw/zinc/71/65/52/358716552.db2.gz HSVNXGZSSYCJHP-UHFFFAOYSA-N 0 1 298.350 1.174 40 0 CDABMN Cc1ncc(C(=O)N[C@H](C)c2nnc[nH]2)c(C(C)C)n1 ZINC000267787590 363898249 /nfs/dbraw/zinc/89/82/49/363898249.db2.gz WTSGAMTVSNNHEW-MRVPVSSYSA-N 0 1 274.328 1.518 40 0 CDABMN O[C@@H]1CCCOC12CCN(Cc1cncs1)CC2 ZINC000257262223 190022225 /nfs/dbraw/zinc/02/22/25/190022225.db2.gz LKQVGUJUEDGGLI-GFCCVEGCSA-N 0 1 268.382 1.649 40 0 CDABMN COc1cccc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c1F ZINC000257344736 190037825 /nfs/dbraw/zinc/03/78/25/190037825.db2.gz ZYMARGQCMHRKTN-HOCLYGCPSA-N 0 1 295.354 1.950 40 0 CDABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccc(F)cc1 ZINC000067897193 377286716 /nfs/dbraw/zinc/28/67/16/377286716.db2.gz GXFZIPWPBVOUHM-CABCVRRESA-N 0 1 292.354 1.646 40 0 biogenic,in-vitro CDABMN Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3N1C(=O)CN(C)C ZINC000019130399 390226251 /nfs/dbraw/zinc/22/62/51/390226251.db2.gz FVJJFTZQMCAOAF-YPMHNXCESA-N 0 1 299.378 1.188 40 0 CDABMN Cc1c[nH]nc1[C@H]1CCCN1c1cc(C)nc(N)n1 ZINC000072388629 390935118 /nfs/dbraw/zinc/93/51/18/390935118.db2.gz SOJONISSYDIRIA-SNVBAGLBSA-N 0 1 258.329 1.740 40 0 CDABMN O=C1NCCN1CC[N@H+]1CCC[C@H]1c1cccnc1 ZINC000336811545 392100886 /nfs/dbraw/zinc/10/08/86/392100886.db2.gz NKBRIBIYGICLCV-ZDUSSCGKSA-N 0 1 260.341 1.244 40 0 CDABMN O=C1NCCN1CCN1CCC[C@H]1c1cccnc1 ZINC000336811545 392100890 /nfs/dbraw/zinc/10/08/90/392100890.db2.gz NKBRIBIYGICLCV-ZDUSSCGKSA-N 0 1 260.341 1.244 40 0 CDABMN O=C(NCCCn1ccnc1)c1c[nH]c2ccccc2c1=O ZINC000022234009 171380233 /nfs/dbraw/zinc/38/02/33/171380233.db2.gz QSXBZFPZZXFAKI-UHFFFAOYSA-N 0 1 296.330 1.545 40 0 CDABMN C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)CCN1 ZINC000062664789 175670994 /nfs/dbraw/zinc/67/09/94/175670994.db2.gz WBQCLHCWZXZFBC-SNVBAGLBSA-N 0 1 268.744 1.539 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1cccnc1 ZINC000072366136 176380917 /nfs/dbraw/zinc/38/09/17/176380917.db2.gz MYLUZXCWYKFRKB-ZDUSSCGKSA-N 0 1 285.351 1.501 40 0 CDABMN Cn1ccnc1CNc1cncc([C@H]2CCCCN2C)n1 ZINC000072366229 176381060 /nfs/dbraw/zinc/38/10/60/176381060.db2.gz NWHXBBCXGXUHFE-CYBMUJFWSA-N 0 1 286.383 1.979 40 0 CDABMN Cc1cnn(CC(=O)N2CCC[C@@H]2c2[nH]ncc2C)c1 ZINC000072369249 176383762 /nfs/dbraw/zinc/38/37/62/176383762.db2.gz WQUAETVXAILCEA-GFCCVEGCSA-N 0 1 273.340 1.587 40 0 CDABMN CN(C)C(=O)c1c[nH]nc1[C@H]1CCN(Cc2cccnc2)C1 ZINC000072370004 176384233 /nfs/dbraw/zinc/38/42/33/176384233.db2.gz LHNABXJTALOKTQ-ZDUSSCGKSA-N 0 1 299.378 1.496 40 0 CDABMN CC(=O)N1CCC[C@H](C[N@@H+](CC(=O)[O-])C(C)C)C1 ZINC000079405077 278020436 /nfs/dbraw/zinc/02/04/36/278020436.db2.gz ILZFBFIYPGGAOK-LBPRGKRZSA-N 0 1 256.346 1.040 40 0 CDABMN C[C@]1(C(=O)NCc2cscc2Cl)CNCCO1 ZINC001548449092 967500317 /nfs/dbraw/zinc/50/03/17/967500317.db2.gz WGWHXUJKXWMVSD-LLVKDONJSA-N 0 1 274.773 1.396 40 0 CDABMN COc1ccc([C@@H](N)c2nnc(-c3ccncc3)[nH]2)cc1 ZINC000095533645 185006919 /nfs/dbraw/zinc/00/69/19/185006919.db2.gz WOCFFQJLLDZEST-CYBMUJFWSA-N 0 1 281.319 1.923 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@]2(CO1)CCCN(Cc1ccco1)C2 ZINC000096048876 185072513 /nfs/dbraw/zinc/07/25/13/185072513.db2.gz DWKSADKZWDYAEX-GOEBONIOSA-N 0 1 292.379 1.739 40 0 CDABMN CN1CC[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(F)cc1 ZINC000096063940 185084084 /nfs/dbraw/zinc/08/40/84/185084084.db2.gz FHFKWOQIFGGNDT-STQMWFEESA-N 0 1 284.356 1.293 40 0 CDABMN CCOC[C@H]1CCn2cncc2CN1Cc1cc(C)[nH]n1 ZINC000585097623 342211617 /nfs/dbraw/zinc/21/16/17/342211617.db2.gz OCMSEUZXEXCXAD-CQSZACIVSA-N 0 1 289.383 1.726 40 0 CDABMN CN(C)C(=O)CC[C@@]1(O)CCCN(Cc2ccccn2)C1 ZINC000585276056 342256236 /nfs/dbraw/zinc/25/62/36/342256236.db2.gz LNUSZTUXVWPUNO-INIZCTEOSA-N 0 1 291.395 1.277 40 0 CDABMN O=C(c1ccco1)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000247822708 362133341 /nfs/dbraw/zinc/13/33/41/362133341.db2.gz IAXBEFAQFSYVPF-UONOGXRCSA-N 0 1 290.363 1.605 40 0 CDABMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1ccc[nH]1 ZINC000000555246 346025068 /nfs/dbraw/zinc/02/50/68/346025068.db2.gz WQBMEMGHJGYMLI-FLIBITNWSA-N 0 1 273.292 1.419 40 0 CDABMN Cc1nc2c(cc1C(=O)[O-])CC[N@H+]([C@H]1CCOC1)CC2 ZINC000096067474 358707057 /nfs/dbraw/zinc/70/70/57/358707057.db2.gz PBPKMEHVVQTREG-LBPRGKRZSA-N 0 1 276.336 1.278 40 0 CDABMN CCNC(=S)N1CCN(C2Cc3ccccc3C2)CC1 ZINC000225212015 359559800 /nfs/dbraw/zinc/55/98/00/359559800.db2.gz JMTFDXMGODUQNU-UHFFFAOYSA-N 0 1 289.448 1.666 40 0 CDABMN Cc1ncc(C(=O)N[C@@H](C)c2nnc[nH]2)c(C(C)C)n1 ZINC000267787591 363898411 /nfs/dbraw/zinc/89/84/11/363898411.db2.gz WTSGAMTVSNNHEW-QMMMGPOBSA-N 0 1 274.328 1.518 40 0 CDABMN CO[C@@H](C)CNS(=O)(=O)c1c(Cl)ccc(F)c1F ZINC000287328792 369165342 /nfs/dbraw/zinc/16/53/42/369165342.db2.gz KSUNZWLAWASIKI-LURJTMIESA-N 0 1 299.726 1.931 40 0 CDABMN COc1ccc(-c2n[nH]c(SCC(N)=O)n2)cc1 ZINC000018211826 373875809 /nfs/dbraw/zinc/87/58/09/373875809.db2.gz NSVZEDPACAKWDW-UHFFFAOYSA-N 0 1 264.310 1.058 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)NCc1ccco1)C2 ZINC000225517091 374647839 /nfs/dbraw/zinc/64/78/39/374647839.db2.gz MMNDKFPCQKQWHE-JTQLQIEISA-N 0 1 259.309 1.732 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000225516806 374648633 /nfs/dbraw/zinc/64/86/33/374648633.db2.gz ZWSDWXVUDPAPAN-QWRGUYRKSA-N 0 1 263.341 1.118 40 0 CDABMN CN1C[C@@H]2[C@H](C1)N(Cc1ccccn1)C(=O)c1cccn12 ZINC000306125051 374968114 /nfs/dbraw/zinc/96/81/14/374968114.db2.gz CFWOKLCLDPVUQZ-CABCVRRESA-N 0 1 282.347 1.394 40 0 CDABMN COc1ccc(-c2ccc3nnc([C@H](C)N)n3n2)cc1OC ZINC000217554952 375670876 /nfs/dbraw/zinc/67/08/76/375670876.db2.gz UCVHKBVNTNCPPD-VIFPVBQESA-N 0 1 299.334 1.828 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257243153 190018675 /nfs/dbraw/zinc/01/86/75/190018675.db2.gz IFQRNESYOXFFGG-LLVKDONJSA-N 0 1 271.324 1.528 40 0 CDABMN CCn1cc(CN2CC[C@H](OC)[C@]3(CCCO3)C2)c(C)n1 ZINC000257270249 190023830 /nfs/dbraw/zinc/02/38/30/190023830.db2.gz MTIDRIVLMLRQCB-HOTGVXAUSA-N 0 1 293.411 1.981 40 0 CDABMN O[C@H]1CCCOC12CCN(Cc1cncs1)CC2 ZINC000257262224 190022173 /nfs/dbraw/zinc/02/21/73/190022173.db2.gz LKQVGUJUEDGGLI-LBPRGKRZSA-N 0 1 268.382 1.649 40 0 CDABMN CCn1cc(CN2CC[C@H](OC)[C@]3(CCCO3)C2)cn1 ZINC000257287849 190027389 /nfs/dbraw/zinc/02/73/89/190027389.db2.gz PRSZGLSKPYVUSL-GJZGRUSLSA-N 0 1 279.384 1.673 40 0 CDABMN CCN1CCN(c2cc(C)c(C(=O)OC)cn2)CC1 ZINC000072223619 256704894 /nfs/dbraw/zinc/70/48/94/256704894.db2.gz GQGFPSQOEWCTHT-UHFFFAOYSA-N 0 1 263.341 1.319 40 0 CDABMN Cc1cc([C@H](C)O)cnc1N1CCN(C(C)C)CC1 ZINC000072222664 390623913 /nfs/dbraw/zinc/62/39/13/390623913.db2.gz UYYMHWVEYQGHEJ-ZDUSSCGKSA-N 0 1 263.385 1.974 40 0 CDABMN Cc1ccc(C)n1CCSc1nc(N)cc(N)n1 ZINC000008782544 170356012 /nfs/dbraw/zinc/35/60/12/170356012.db2.gz XZIXBSMGJUUCRI-UHFFFAOYSA-N 0 1 263.370 1.852 40 0 CDABMN O=C1NC(=O)[C@@H](Cc2nnc(-c3ccccc3)o2)S1 ZINC000009914822 170390660 /nfs/dbraw/zinc/39/06/60/170390660.db2.gz BJQDXFAQGODLSI-MRVPVSSYSA-N 0 1 275.289 1.631 40 0 CDABMN COCc1cccc(S(=O)(=O)Nc2ccc(C)cn2)c1 ZINC000072240299 176347913 /nfs/dbraw/zinc/34/79/13/176347913.db2.gz MWUARWSQQKJRFT-UHFFFAOYSA-N 0 1 292.360 1.759 40 0 CDABMN CC(C)C(=O)NCCc1nc(-c2ccncc2)n[nH]1 ZINC000072373520 176384876 /nfs/dbraw/zinc/38/48/76/176384876.db2.gz WQQREYAVNGSTDC-UHFFFAOYSA-N 0 1 259.313 1.181 40 0 CDABMN COC(=O)C(N=Nc1cccc(Cl)c1)C(C)=O ZINC000105250531 1174699546 /nfs/dbraw/zinc/69/95/46/1174699546.db2.gz YTASLQBALUKUTM-GXDHUFHOSA-N 0 1 254.673 1.870 40 0 CDABMN C[N@@H+](CCO)[C@H](C(=O)[O-])c1cccc(Br)c1 ZINC000833693681 605200627 /nfs/dbraw/zinc/20/06/27/605200627.db2.gz LRGFVXGDWUCIRU-JTQLQIEISA-N 0 1 288.141 1.499 40 0 CDABMN O[C@H]1CN(Cc2cnccn2)CC[C@@H]1Cc1ccccc1 ZINC000585279643 342257736 /nfs/dbraw/zinc/25/77/36/342257736.db2.gz WNDDKBHQCFBLAZ-WBVHZDCISA-N 0 1 283.375 1.902 40 0 CDABMN Cc1nnc([C@H]2CCN(C(=O)c3ccc(F)cc3O)C2)[nH]1 ZINC000334014194 363355465 /nfs/dbraw/zinc/35/54/65/363355465.db2.gz XSXFLJDMUJHZEC-VIFPVBQESA-N 0 1 290.298 1.588 40 0 CDABMN CCOC(=O)CC[C@H]1CC[C@H](C(=O)OCC)C1=O ZINC000001714635 355948790 /nfs/dbraw/zinc/94/87/90/355948790.db2.gz SCBMTIWAAWXRCL-ZJUUUORDSA-N 0 1 256.298 1.488 40 0 CDABMN CCc1c(C)nn2cn[n+](CC(=O)c3ccccc3)c2c1[O-] ZINC000408720912 356111048 /nfs/dbraw/zinc/11/10/48/356111048.db2.gz AXIZZRSCXZZJNY-UHFFFAOYSA-O 0 1 297.338 1.064 40 0 CDABMN NC(=O)C1CCC(NC(=O)c2n[nH]c3ccccc32)CC1 ZINC000070287129 356734187 /nfs/dbraw/zinc/73/41/87/356734187.db2.gz ZCCZWGPNJSOTEV-UHFFFAOYSA-N 0 1 286.335 1.337 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCCN1Cc1ccccc1 ZINC000079393350 356990107 /nfs/dbraw/zinc/99/01/07/356990107.db2.gz WNHTYLVYOLZDMF-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CN(CC(=O)[O-])C[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000079393350 356990108 /nfs/dbraw/zinc/99/01/08/356990108.db2.gz WNHTYLVYOLZDMF-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CN(CC(=O)[O-])C[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000079393350 356990109 /nfs/dbraw/zinc/99/01/09/356990109.db2.gz WNHTYLVYOLZDMF-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN C[C@H]1CC(C)(C)C[C@@](CO)(NC(=O)CN(C)C)C1 ZINC000135278278 358146273 /nfs/dbraw/zinc/14/62/73/358146273.db2.gz BHEZIRZWZCRQBZ-FZMZJTMJSA-N 0 1 256.390 1.242 40 0 CDABMN C[C@H]1Cc2c(CC3CC(=O)NC(=O)C3)n[nH]c2[C@@H](C)C1 ZINC000004878437 291161375 /nfs/dbraw/zinc/16/13/75/291161375.db2.gz BBPDVBDSDKRQTF-BDAKNGLRSA-N 0 1 275.352 1.691 40 0 CDABMN Cc1cc(NC(=O)[C@H]2CCc3[nH]cnc3C2)sn1 ZINC000225511553 374626992 /nfs/dbraw/zinc/62/69/92/374626992.db2.gz KYKPFMLTGXOMFE-QMMMGPOBSA-N 0 1 262.338 1.918 40 0 CDABMN CCOC[C@H](O)CN1CCc2c(cccc2NC(C)=O)C1 ZINC000079099751 374770335 /nfs/dbraw/zinc/77/03/35/374770335.db2.gz PNIIHBAFQBJTNH-CQSZACIVSA-N 0 1 292.379 1.401 40 0 CDABMN CCc1cc(C(=O)N2CC[C@H](c3[nH]ncc3C)C2)on1 ZINC000257210954 190011989 /nfs/dbraw/zinc/01/19/89/190011989.db2.gz BWWKMDLSMBIQIZ-JTQLQIEISA-N 0 1 274.324 1.898 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@@H](c3ccncn3)C2)cn1 ZINC000257289162 190027472 /nfs/dbraw/zinc/02/74/72/190027472.db2.gz PXGQCEYUYXOBJW-CQSZACIVSA-N 0 1 298.394 1.712 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccco2)N1c1cncnc1 ZINC000107800215 390588963 /nfs/dbraw/zinc/58/89/63/390588963.db2.gz OHUPWUWRLUWPMV-UONOGXRCSA-N 0 1 284.319 1.449 40 0 CDABMN CC1CCC(OC[C@H](O)CN2CCN(C)CC2)CC1 ZINC000041690159 392010788 /nfs/dbraw/zinc/01/07/88/392010788.db2.gz UJJCSGYRYNPEAL-SHARSMKWSA-N 0 1 270.417 1.190 40 0 CDABMN OCCN(CCO)Cc1nc2ccc(Cl)cc2[nH]1 ZINC000004714955 170004342 /nfs/dbraw/zinc/00/43/42/170004342.db2.gz NAQNKLAIBFDHNB-UHFFFAOYSA-N 0 1 269.732 1.003 40 0 CDABMN CCCC[C@@H](CC)Cc1c(O)[nH]c(=S)[nH]c1=O ZINC000006592738 170217359 /nfs/dbraw/zinc/21/73/59/170217359.db2.gz ZFHYAZMMRMPCGH-MRVPVSSYSA-N 0 1 256.371 1.740 40 0 CDABMN CCN1CCN([C@H](C)C(=O)N2CCC[C@H](C)C2)CC1 ZINC000022585895 171393554 /nfs/dbraw/zinc/39/35/54/171393554.db2.gz IOZKOQRPGKNAOG-UONOGXRCSA-N 0 1 267.417 1.271 40 0 CDABMN NC(=O)CN1CC[C@@H](Cc2cncc3ccccc32)C1 ZINC000072367884 176382467 /nfs/dbraw/zinc/38/24/67/176382467.db2.gz WAPRTCGVYUQJCB-LBPRGKRZSA-N 0 1 269.348 1.585 40 0 CDABMN CS(=O)(=O)CCNCc1cccc(OC(F)(F)F)c1 ZINC000076398355 177015685 /nfs/dbraw/zinc/01/56/85/177015685.db2.gz CBNIIANVTDQBII-UHFFFAOYSA-N 0 1 297.298 1.719 40 0 CDABMN C[C@@H]1[C@@H](N)C(=O)N1c1ccc(Br)cc1 ZINC000225776526 288980684 /nfs/dbraw/zinc/98/06/84/288980684.db2.gz NUKWKOBBKZXUHN-HZGVNTEJSA-N 0 1 255.115 1.512 40 0 CDABMN CCN1CCN(C[C@@H](O)COc2cccc(C)c2)CC1 ZINC000022030828 521685141 /nfs/dbraw/zinc/68/51/41/521685141.db2.gz JHJRVXUCLYSFQV-OAHLLOKOSA-N 0 1 278.396 1.372 40 0 CDABMN CCOCCN1CC[C@H]2C[C@H](C(=O)NCC3CC3)O[C@H]2C1 ZINC000096043155 185070331 /nfs/dbraw/zinc/07/03/31/185070331.db2.gz XBFZHTISQKVYKB-ZNMIVQPWSA-N 0 1 296.411 1.029 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096055559 185076831 /nfs/dbraw/zinc/07/68/31/185076831.db2.gz VPXRBGCBMFDQDA-UPJWGTAASA-N 0 1 264.325 1.100 40 0 CDABMN Cc1cc(CN2C[C@@]3(CCNC3=O)CC(F)(F)C2)n[nH]1 ZINC000585093339 342211122 /nfs/dbraw/zinc/21/11/22/342211122.db2.gz QGAFTQMJSGPILO-GFCCVEGCSA-N 0 1 284.310 1.065 40 0 CDABMN COC[C@H]1CCN(C)C2(CN(c3cc(OC)ncn3)C2)C1 ZINC000248083984 362149638 /nfs/dbraw/zinc/14/96/38/362149638.db2.gz AVNKHVXUCZWPAR-LBPRGKRZSA-N 0 1 292.383 1.032 40 0 CDABMN Cn1cc(CN2CCN3C(=O)NC[C@H]3C2)c2ccccc21 ZINC000085436139 179062732 /nfs/dbraw/zinc/06/27/32/179062732.db2.gz HWKYFHZJCIXIMV-ZDUSSCGKSA-N 0 1 284.363 1.388 40 0 biogenic,in-vitro CDABMN CCOC(=O)C1(C(=O)OCC)CC2=C(O)[C@@H](CCC2=O)C1 ZINC000103707706 346390851 /nfs/dbraw/zinc/39/08/51/346390851.db2.gz GKWFZVRCFBPLRQ-VHSXEESVSA-N 0 1 296.319 1.057 40 0 CDABMN OCc1nc2ccc(I)cc2[nH]1 ZINC000307187325 350326821 /nfs/dbraw/zinc/32/68/21/350326821.db2.gz OSIPCWGHJGQJLS-UHFFFAOYSA-N 0 1 274.061 1.660 40 0 CDABMN COC(=O)C1=C(O)CC[C@@]2(Cc3ccccc3C2=O)C1 ZINC000001642157 355944352 /nfs/dbraw/zinc/94/43/52/355944352.db2.gz WHSAMYQQNBOCPW-BLLLJJGKSA-N 0 1 272.300 1.954 40 0 CDABMN COC(=O)CCc1c(C)nc2n[nH]c(=S)n2c1C ZINC000016740571 356446260 /nfs/dbraw/zinc/44/62/60/356446260.db2.gz OXECHERMXKHOAL-UHFFFAOYSA-N 0 1 266.326 1.135 40 0 CDABMN Cc1nc2ccc(NC(=O)CCCn3cncn3)cc2[nH]1 ZINC000019576749 356492252 /nfs/dbraw/zinc/49/22/52/356492252.db2.gz RUYGQNWROGSVNI-UHFFFAOYSA-N 0 1 284.323 1.882 40 0 CDABMN Cc1nc([C@H]2CCN(Cc3cccnc3)C2)ncc1C(N)=O ZINC000019759121 356500194 /nfs/dbraw/zinc/50/01/94/356500194.db2.gz RTNYELRJKUAZNL-ZDUSSCGKSA-N 0 1 297.362 1.268 40 0 CDABMN O=C([O-])C[N@@H+](C1CC1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393436 356990154 /nfs/dbraw/zinc/99/01/54/356990154.db2.gz UAKLPACEACOJDQ-OAHLLOKOSA-N 0 1 274.364 1.810 40 0 CDABMN Cc1nnc(SCCNC(=O)Cc2ccccc2)[nH]1 ZINC000222937459 359384850 /nfs/dbraw/zinc/38/48/50/359384850.db2.gz SBQUTSMOKYMXQP-UHFFFAOYSA-N 0 1 276.365 1.564 40 0 CDABMN Cc1ccc(NC(=O)NCCC2=CNC(=O)N[C@@H]2O)cc1 ZINC000225222205 359560774 /nfs/dbraw/zinc/56/07/74/359560774.db2.gz ATJKPLJZHZJMMN-GFCCVEGCSA-N 0 1 290.323 1.226 40 0 CDABMN CCCNC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000225486794 359594767 /nfs/dbraw/zinc/59/47/67/359594767.db2.gz DPHLOWSAHDJOOY-UHFFFAOYSA-N 0 1 276.384 1.160 40 0 CDABMN CN(C)CC(=O)N1CCO[C@H](Cc2ccccc2)C1 ZINC000181203550 189290934 /nfs/dbraw/zinc/29/09/34/189290934.db2.gz DJMFAVWBDQYZQM-CQSZACIVSA-N 0 1 262.353 1.018 40 0 CDABMN COCCn1nnnc1[C@H](C(C)C)N1CCC[C@H](C)C1 ZINC000245227944 369947098 /nfs/dbraw/zinc/94/70/98/369947098.db2.gz ZMZONOIDJMWUHZ-STQMWFEESA-N 0 1 281.404 1.749 40 0 CDABMN COCCOC1CCN(C(=O)[C@H](N)c2ccccc2)CC1 ZINC000225484837 374495308 /nfs/dbraw/zinc/49/53/08/374495308.db2.gz PWWLQOIJQFGOTG-OAHLLOKOSA-N 0 1 292.379 1.340 40 0 CDABMN O=C(NCc1cccnc1)[C@H]1CCc2[nH]cnc2C1 ZINC000225509491 374580548 /nfs/dbraw/zinc/58/05/48/374580548.db2.gz JGCPJNDGDXFHSB-NSHDSACASA-N 0 1 256.309 1.226 40 0 CDABMN CCn1ccc(C[NH2+]Cc2ccccc2C(=O)[O-])n1 ZINC000256052852 190004330 /nfs/dbraw/zinc/00/43/30/190004330.db2.gz OXNXTJXDXISZRO-UHFFFAOYSA-N 0 1 259.309 1.891 40 0 CDABMN CN(C)c1cccc([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257312488 190032265 /nfs/dbraw/zinc/03/22/65/190032265.db2.gz UOEALVGICJARKB-AWEZNQCLSA-N 0 1 287.367 1.444 40 0 CDABMN CN1CC[C@]2(c3ccccc3)CCN(S(C)(=O)=O)C[C@H]12 ZINC000096251823 256834763 /nfs/dbraw/zinc/83/47/63/256834763.db2.gz BSRQBGMBKLMXBC-LSDHHAIUSA-N 0 1 294.420 1.294 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnn(C)c1 ZINC000072364384 176379267 /nfs/dbraw/zinc/37/92/67/176379267.db2.gz SCDHJXXWHSZUOA-NSHDSACASA-N 0 1 259.313 1.429 40 0 CDABMN Cc1ccccc1OC[C@@H]1CCCN(CC(N)=O)C1 ZINC000072367787 176382967 /nfs/dbraw/zinc/38/29/67/176382967.db2.gz YECAZPPPFCCAAV-CYBMUJFWSA-N 0 1 262.353 1.571 40 0 CDABMN CC(C)C(=O)N[C@@H](C)c1n[nH]c(-c2ccncc2)n1 ZINC000072373518 176384675 /nfs/dbraw/zinc/38/46/75/176384675.db2.gz DCJGYJIOIFGAMK-VIFPVBQESA-N 0 1 259.313 1.700 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)Cn1cccn1 ZINC000072386092 176390921 /nfs/dbraw/zinc/39/09/21/176390921.db2.gz ZKJKJAPQJIBFTR-LBPRGKRZSA-N 0 1 273.340 1.668 40 0 CDABMN Cc1c[nH]nc1C1(C)CCN(C(=O)c2ccn[nH]2)CC1 ZINC000072388874 176393759 /nfs/dbraw/zinc/39/37/59/176393759.db2.gz FIXJBJDPPPECJQ-UHFFFAOYSA-N 0 1 273.340 1.635 40 0 CDABMN CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)[P@](=O)([O-])O ZINC000026285374 279178289 /nfs/dbraw/zinc/17/82/89/279178289.db2.gz LTURRDJSRGJURB-UWVGGRQHSA-N 0 1 280.305 1.026 40 0 CDABMN COC[C@H]1CCN(C)C2(CN(C(=O)CC(C)C)C2)C1 ZINC000306125194 293214235 /nfs/dbraw/zinc/21/42/35/293214235.db2.gz CISPDMZACOVLRI-ZDUSSCGKSA-N 0 1 268.401 1.602 40 0 CDABMN Cc1cc(C(=O)N2CCOC[C@H]2c2[nH]ncc2C)no1 ZINC000257343155 301107267 /nfs/dbraw/zinc/10/72/67/301107267.db2.gz ZRRZRCWLLBDVOU-NSHDSACASA-N 0 1 276.296 1.228 40 0 CDABMN Cc1[nH+]ccn1CCCNc1cccc(C(=O)[O-])n1 ZINC000263487144 836218803 /nfs/dbraw/zinc/21/88/03/836218803.db2.gz HPWBRDKMFDDDNY-UHFFFAOYSA-N 0 1 260.297 1.787 40 0 CDABMN COCCN1CCO[C@H]2[C@H](OCc3ccccn3)CC[C@@H]21 ZINC000096041830 185070056 /nfs/dbraw/zinc/07/00/56/185070056.db2.gz AOWLAZJHOIANGD-ARFHVFGLSA-N 0 1 292.379 1.476 40 0 CDABMN C[C@H]1N(C)C(=O)COC12CCN(Cc1ccoc1)CC2 ZINC000096062220 185082949 /nfs/dbraw/zinc/08/29/49/185082949.db2.gz XNADSCADWSTORC-GFCCVEGCSA-N 0 1 278.352 1.491 40 0 CDABMN COCC[C@H]1CO[C@@]2(CCN(C(=O)c3ccn[nH]3)C2)C1 ZINC000096089642 185094092 /nfs/dbraw/zinc/09/40/92/185094092.db2.gz LOYLLONUTHPEBI-RISCZKNCSA-N 0 1 279.340 1.067 40 0 CDABMN Cc1cnc(NCC[C@@H]2CCOC23CN(C(C)C)C3)nc1 ZINC000585102639 342212626 /nfs/dbraw/zinc/21/26/26/342212626.db2.gz DGQJXCBVLVDQAI-CQSZACIVSA-N 0 1 290.411 1.508 40 0 CDABMN CNC(=O)C[C@]1(COC)CCCN1Cc1ncccc1F ZINC000585276770 342256361 /nfs/dbraw/zinc/25/63/61/342256361.db2.gz IOWDUQKENUIWSW-HNNXBMFYSA-N 0 1 295.358 1.338 40 0 CDABMN CCOCC(=O)N1CCC[C@@H](c2[nH]ncc2C)C1 ZINC000205675843 343338674 /nfs/dbraw/zinc/33/86/74/343338674.db2.gz PHHMVOSNIWJCPW-LLVKDONJSA-N 0 1 251.330 1.461 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccccn2)N1c1cncnc1 ZINC000107800239 186191457 /nfs/dbraw/zinc/19/14/57/186191457.db2.gz XJBGVXAKVUSHQZ-LSDHHAIUSA-N 0 1 295.346 1.251 40 0 CDABMN Nc1nc(CN2CCCC2)nc(-c2ccccc2O)n1 ZINC000036611957 356406914 /nfs/dbraw/zinc/40/69/14/356406914.db2.gz PBZWNLBTTCXYPS-UHFFFAOYSA-N 0 1 271.324 1.422 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C ZINC000079392346 356989616 /nfs/dbraw/zinc/98/96/16/356989616.db2.gz JZZWKIBXYXKMHD-MNOVXSKESA-N 0 1 286.372 1.839 40 0 CDABMN Cc1ccc(C(=O)N2CC3(C2)C[C@H](CO)CN3C)cc1F ZINC000585093817 358098690 /nfs/dbraw/zinc/09/86/90/358098690.db2.gz HLRCQEFDDONVJI-LBPRGKRZSA-N 0 1 292.354 1.273 40 0 CDABMN CCN1CC[NH+](CCCOc2ccc(C(=O)[O-])cc2)CC1 ZINC000019798145 358143273 /nfs/dbraw/zinc/14/32/73/358143273.db2.gz AEXQADZOEYTYFC-UHFFFAOYSA-N 0 1 292.379 1.791 40 0 CDABMN O=C(NCC(F)(F)F)[C@@H]1CCC[N@@H+](Cc2ccno2)C1 ZINC000072795592 358700656 /nfs/dbraw/zinc/70/06/56/358700656.db2.gz NQJCXMARGIELPT-SECBINFHSA-N 0 1 291.273 1.565 40 0 CDABMN O=C(NCC(F)(F)F)[C@@H]1CCCN(Cc2ccno2)C1 ZINC000072795592 358700659 /nfs/dbraw/zinc/70/06/59/358700659.db2.gz NQJCXMARGIELPT-SECBINFHSA-N 0 1 291.273 1.565 40 0 CDABMN CCc1ccc(CN2CCC3(CC2)CNC(=O)CO3)o1 ZINC000096201324 358718041 /nfs/dbraw/zinc/71/80/41/358718041.db2.gz ULDGBQDICGECKJ-UHFFFAOYSA-N 0 1 278.352 1.323 40 0 CDABMN O=C([O-])C[N@H+]1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@@H]21 ZINC000096250539 358726174 /nfs/dbraw/zinc/72/61/74/358726174.db2.gz UFRMFDNUJHZTEV-FRRDWIJNSA-N 0 1 292.335 1.024 40 0 CDABMN C[C@H]1CCC[N@H+](Cc2cc(C(N)=O)cs2)[C@H]1C(=O)[O-] ZINC000263044847 359217921 /nfs/dbraw/zinc/21/79/21/359217921.db2.gz JNUXPYORQGHCAK-GZMMTYOYSA-N 0 1 282.365 1.532 40 0 CDABMN C[C@H]1CCC[N@@H+](Cc2cc(C(N)=O)cs2)[C@H]1C(=O)[O-] ZINC000263044847 359217925 /nfs/dbraw/zinc/21/79/25/359217925.db2.gz JNUXPYORQGHCAK-GZMMTYOYSA-N 0 1 282.365 1.532 40 0 CDABMN O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(CC2CC2)C1 ZINC000015674060 360734620 /nfs/dbraw/zinc/73/46/20/360734620.db2.gz CHDLMXGXJBGRNC-PWSUYJOCSA-N 0 1 287.323 1.044 40 0 biogenic,in-vitro CDABMN CC[C@H](C(=O)[O-])[N@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000358369237 367637388 /nfs/dbraw/zinc/63/73/88/367637388.db2.gz NQZGVIJNVIFROD-VXNVDRBHSA-N 0 1 255.236 1.239 40 0 CDABMN COCc1nc2n(n1)C[C@@H](NCc1ccc(Cl)o1)CC2 ZINC000332229533 204541314 /nfs/dbraw/zinc/54/13/14/204541314.db2.gz LUPHMVFIQCKPRL-VIFPVBQESA-N 0 1 296.758 1.776 40 0 CDABMN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@H]2N)cc1 ZINC000218496013 372918652 /nfs/dbraw/zinc/91/86/52/372918652.db2.gz BDLRAUUMHXAQOZ-RWMBFGLXSA-N 0 1 253.367 1.477 40 0 CDABMN CCOCC(=O)NCc1nc2ccc(F)cc2[nH]1 ZINC000080869955 374994574 /nfs/dbraw/zinc/99/45/74/374994574.db2.gz IUELFDYNTKHAGU-UHFFFAOYSA-N 0 1 251.261 1.355 40 0 CDABMN COc1ccccc1CN1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257204988 190011748 /nfs/dbraw/zinc/01/17/48/190011748.db2.gz AXDIQIOYALNIEN-GJZGRUSLSA-N 0 1 263.337 1.421 40 0 CDABMN Cn1cc(CN2CCN(C)[C@H](c3ccccc3)C2)cn1 ZINC000257210209 190012304 /nfs/dbraw/zinc/01/23/04/190012304.db2.gz BTQWUVZYPKCXSJ-INIZCTEOSA-N 0 1 270.380 1.909 40 0 CDABMN CCc1n[nH]c(Sc2ccc(N)cc2C(N)=O)n1 ZINC000070462442 377035783 /nfs/dbraw/zinc/03/57/83/377035783.db2.gz ITGUNLLJZFOUBX-UHFFFAOYSA-N 0 1 263.326 1.199 40 0 CDABMN CCc1nc(Sc2ccc(N)cc2C(N)=O)n[nH]1 ZINC000070462442 377035791 /nfs/dbraw/zinc/03/57/91/377035791.db2.gz ITGUNLLJZFOUBX-UHFFFAOYSA-N 0 1 263.326 1.199 40 0 CDABMN Cc1nc2c(ncnc2N(C)Cc2c(C)nn(C)c2C)[nH]1 ZINC000041121262 379334494 /nfs/dbraw/zinc/33/44/94/379334494.db2.gz WXAUQXBZLVTRJM-UHFFFAOYSA-N 0 1 285.355 1.648 40 0 CDABMN CC[NH+](CC)CCNCc1ccc(OCC(=O)[O-])cc1 ZINC000062716805 392802748 /nfs/dbraw/zinc/80/27/48/392802748.db2.gz IOVYLSKGTHYIDV-UHFFFAOYSA-N 0 1 280.368 1.581 40 0 CDABMN COC[C@@H](C)NC(=O)c1c[nH]c2ccccc2c1=O ZINC000022234012 171379964 /nfs/dbraw/zinc/37/99/64/171379964.db2.gz KXVBULVOUXNFJD-SECBINFHSA-N 0 1 260.293 1.293 40 0 CDABMN Cc1ccc(C(=O)NCCN2CCN(C)CC2)c(C)c1 ZINC000071813932 176269057 /nfs/dbraw/zinc/26/90/57/176269057.db2.gz WGFWLBGRBLCFFX-UHFFFAOYSA-N 0 1 275.396 1.281 40 0 CDABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1cccnc1 ZINC000072373521 176384758 /nfs/dbraw/zinc/38/47/58/176384758.db2.gz STFVLNUXLPSORC-UHFFFAOYSA-N 0 1 294.318 1.234 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnco2)C1 ZINC000072386323 176391537 /nfs/dbraw/zinc/39/15/37/176391537.db2.gz OZOREYVHYLPVIN-SNVBAGLBSA-N 0 1 260.297 1.726 40 0 CDABMN Cc1cccc(C[C@H]2COCCN(Cc3cnc[nH]3)C2)n1 ZINC000072388159 176393116 /nfs/dbraw/zinc/39/31/16/176393116.db2.gz SNJLXZYYVHZRHA-CQSZACIVSA-N 0 1 286.379 1.804 40 0 CDABMN COc1ccccc1[C@H]1CN(Cc2cnc[nH]2)CCN1C ZINC000257322336 262745535 /nfs/dbraw/zinc/74/55/35/262745535.db2.gz WFNPEJYPDARIJV-OAHLLOKOSA-N 0 1 286.379 1.907 40 0 CDABMN C[C@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)[C@@H](C)CN1C ZINC000263574016 300269407 /nfs/dbraw/zinc/26/94/07/300269407.db2.gz NEUIYFPCUUWPGC-RYUDHWBXSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@H]1C[N@H+](C)[C@@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574016 300269408 /nfs/dbraw/zinc/26/94/08/300269408.db2.gz NEUIYFPCUUWPGC-RYUDHWBXSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@H]1C[N@@H+](C)[C@@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574016 300269409 /nfs/dbraw/zinc/26/94/09/300269409.db2.gz NEUIYFPCUUWPGC-RYUDHWBXSA-N 0 1 262.353 1.909 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccsc2)O1 ZINC000096057363 185077638 /nfs/dbraw/zinc/07/76/38/185077638.db2.gz BKKBZFIIRNBXKS-UPJWGTAASA-N 0 1 280.393 1.616 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096057363 185077640 /nfs/dbraw/zinc/07/76/40/185077640.db2.gz BKKBZFIIRNBXKS-UPJWGTAASA-N 0 1 280.393 1.616 40 0 CDABMN COCc1ccc([C@@H]2CCCN2C[C@](C)(O)C(C)=O)o1 ZINC000332386907 362501306 /nfs/dbraw/zinc/50/13/06/362501306.db2.gz QCEOFVMKDGVYEC-ZFWWWQNUSA-N 0 1 281.352 1.903 40 0 CDABMN CCOCC(=O)N1CCC[C@H](c2[nH]ncc2C)C1 ZINC000205675823 348744175 /nfs/dbraw/zinc/74/41/75/348744175.db2.gz PHHMVOSNIWJCPW-NSHDSACASA-N 0 1 251.330 1.461 40 0 CDABMN COC[C@H]1CCCN(Cc2ccc(C(=O)OC)o2)C1 ZINC000062161073 363032838 /nfs/dbraw/zinc/03/28/38/363032838.db2.gz QZQALMPFBLRJOI-NSHDSACASA-N 0 1 267.325 1.925 40 0 CDABMN Cc1cccc(NCC2(CS(C)(=O)=O)CC2)n1 ZINC000157849423 188342609 /nfs/dbraw/zinc/34/26/09/188342609.db2.gz KFSJUDWBAIIUDP-UHFFFAOYSA-N 0 1 254.355 1.627 40 0 CDABMN C[C@@H](Cn1cccn1)NC(=O)c1n[nH]nc1-c1ccccc1 ZINC000019457678 356486962 /nfs/dbraw/zinc/48/69/62/356486962.db2.gz VQIADBKXJGLZKI-NSHDSACASA-N 0 1 296.334 1.487 40 0 CDABMN c1cnc(N2CCC[C@]3(CN(CC4CC4)CCO3)C2)cn1 ZINC000096049171 358706460 /nfs/dbraw/zinc/70/64/60/358706460.db2.gz AAGKATQPSPHTCY-INIZCTEOSA-N 0 1 288.395 1.558 40 0 CDABMN C[N@@H+]1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)[O-])C1 ZINC000096185147 358714242 /nfs/dbraw/zinc/71/42/42/358714242.db2.gz AZMNDBPYGGJBRF-HIFRSBDPSA-N 0 1 294.420 1.977 40 0 CDABMN C[N@H+]1C[C@@H]2CN(Cc3ccsc3)CCC[C@]2(C(=O)[O-])C1 ZINC000096185147 358714244 /nfs/dbraw/zinc/71/42/44/358714244.db2.gz AZMNDBPYGGJBRF-HIFRSBDPSA-N 0 1 294.420 1.977 40 0 CDABMN CCN1CCOCC12CCN(C(=O)C1CCCC1)CC2 ZINC000096226160 358723293 /nfs/dbraw/zinc/72/32/93/358723293.db2.gz NTLUOZDQKCISOS-UHFFFAOYSA-N 0 1 280.412 1.890 40 0 CDABMN Cn1cc(CN2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)cn1 ZINC000108534286 359047385 /nfs/dbraw/zinc/04/73/85/359047385.db2.gz OATBZMYTQMFXBG-HOTGVXAUSA-N 0 1 290.411 1.105 40 0 CDABMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(N)c1 ZINC000004739321 360566626 /nfs/dbraw/zinc/56/66/26/360566626.db2.gz CFTGXUMBITZDAI-UHFFFAOYSA-N 0 1 277.368 1.587 40 0 CDABMN CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@](O)(C(F)(F)F)C1 ZINC000358369236 367637074 /nfs/dbraw/zinc/63/70/74/367637074.db2.gz NQZGVIJNVIFROD-IONNQARKSA-N 0 1 255.236 1.239 40 0 CDABMN CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ncccc1[O-] ZINC000130746570 373511771 /nfs/dbraw/zinc/51/17/71/373511771.db2.gz HBSVJOMQOJJVQO-NEPJUHHUSA-N 0 1 275.352 1.486 40 0 CDABMN CC[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ncccc1[O-] ZINC000130746570 373511777 /nfs/dbraw/zinc/51/17/77/373511777.db2.gz HBSVJOMQOJJVQO-NEPJUHHUSA-N 0 1 275.352 1.486 40 0 CDABMN COc1cnc(NS(=O)(=O)c2cc(C)ccc2C)nc1 ZINC000225633045 375173778 /nfs/dbraw/zinc/17/37/78/375173778.db2.gz OSCNOABOYJOROB-UHFFFAOYSA-N 0 1 293.348 1.903 40 0 CDABMN CN(c1cnccn1)[C@@H]1CC[C@@H]2CN(Cc3cc[nH]n3)C[C@H]12 ZINC000257227640 190015211 /nfs/dbraw/zinc/01/52/11/190015211.db2.gz FQFSRCXYEWQYLQ-VHDGCEQUSA-N 0 1 298.394 1.547 40 0 CDABMN CN1CCN(Cc2cncnc2)C[C@@H]1c1ccccc1 ZINC000257225246 190015234 /nfs/dbraw/zinc/01/52/34/190015234.db2.gz FFKUEMUSGXJIJM-MRXNPFEDSA-N 0 1 268.364 1.965 40 0 CDABMN Cc1cc([C@H]2CN(C(=O)c3cnc[nH]3)CCO2)nc(C)n1 ZINC000257261054 190022604 /nfs/dbraw/zinc/02/26/04/190022604.db2.gz LFNNTUAPQHZFRB-CYBMUJFWSA-N 0 1 287.323 1.030 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257280857 190025670 /nfs/dbraw/zinc/02/56/70/190025670.db2.gz OMRNCYFNMYOFOG-NSHDSACASA-N 0 1 288.355 1.061 40 0 CDABMN CN1C(=O)CO[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]21 ZINC000067897249 377285958 /nfs/dbraw/zinc/28/59/58/377285958.db2.gz ABAKVXBVKOEXNX-CABCVRRESA-N 0 1 285.347 1.209 40 0 biogenic,in-vitro CDABMN Cc1cc(C[C@H](C)NCc2cn(C(C)(C)C)nn2)n[nH]1 ZINC000191360076 378028333 /nfs/dbraw/zinc/02/83/33/378028333.db2.gz XWIPBEPZLWXVSQ-JTQLQIEISA-N 0 1 276.388 1.785 40 0 CDABMN Cc1cc(C[C@H](C)NCc2cn(C(C)(C)C)nn2)[nH]n1 ZINC000191360076 378028343 /nfs/dbraw/zinc/02/83/43/378028343.db2.gz XWIPBEPZLWXVSQ-JTQLQIEISA-N 0 1 276.388 1.785 40 0 CDABMN CCS(=O)(=O)C[C@@H](N)c1ccc(Br)cc1 ZINC000096524748 256731855 /nfs/dbraw/zinc/73/18/55/256731855.db2.gz MZTCQHNWSRGLBA-SNVBAGLBSA-N 0 1 292.198 1.884 40 0 CDABMN CCN(CC)CC(=O)Nc1cc(N)ccc1OC ZINC000008703621 170347874 /nfs/dbraw/zinc/34/78/74/170347874.db2.gz OMSMOLDBQUBRMI-UHFFFAOYSA-N 0 1 251.330 1.558 40 0 CDABMN CCN1CCOCC12CCN(C(=O)C1CCC1)CC2 ZINC000096074599 276388892 /nfs/dbraw/zinc/38/88/92/276388892.db2.gz BQHQOGYGHDTCEV-UHFFFAOYSA-N 0 1 266.385 1.500 40 0 CDABMN CCOC(=O)CSc1nc(-c2ccccn2)n[nH]1 ZINC000073742158 520812303 /nfs/dbraw/zinc/81/23/03/520812303.db2.gz HPSCNWJZTUCWSM-UHFFFAOYSA-N 0 1 264.310 1.522 40 0 CDABMN N=C1c2ccccc2CN1NC(=O)COc1ccccc1 ZINC000027666362 1160127508 /nfs/dbraw/zinc/12/75/08/1160127508.db2.gz LOUSXZQGIBCSAA-UHFFFAOYSA-N 0 1 281.315 1.938 40 0 CDABMN COc1ccc([C@@H]2C[C@H]2C(=O)Nc2c[nH]nn2)cc1 ZINC000935595658 704822349 /nfs/dbraw/zinc/82/23/49/704822349.db2.gz OGBJNOFRKPRVGO-WDEREUQCSA-N 0 1 258.281 1.556 40 0 CDABMN Cc1cc(CN2CC[C@@]3(CCN3c3ncccn3)C2)n(C)n1 ZINC000096076140 185089042 /nfs/dbraw/zinc/08/90/42/185089042.db2.gz PQECDKOXLBPWBW-MRXNPFEDSA-N 0 1 298.394 1.373 40 0 CDABMN CCCNC(=O)[C@@H]1CCCN1[C@H](CC(C)C)C(=O)NC ZINC000096112958 185100587 /nfs/dbraw/zinc/10/05/87/185100587.db2.gz KQTUTSTYFHOWHG-QWHCGFSZSA-N 0 1 283.416 1.138 40 0 biogenic,in-vitro CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1ccc(C)nc1 ZINC000257330456 362587093 /nfs/dbraw/zinc/58/70/93/362587093.db2.gz XONMMUFTNPSNLW-AWEZNQCLSA-N 0 1 272.352 1.995 40 0 CDABMN O=C(NCCC(F)(F)F)[C@@H]1NCCc2ccccc21 ZINC000063100936 362798868 /nfs/dbraw/zinc/79/88/68/362798868.db2.gz RLSZRCYDJQQZKW-LLVKDONJSA-N 0 1 272.270 1.942 40 0 CDABMN CCO[C@H]1C[C@@H](NC(=O)N[C@H]2CCc3nc[nH]c3C2)C1 ZINC000333816865 363170393 /nfs/dbraw/zinc/17/03/93/363170393.db2.gz ICRWGYICBXWDBG-GARJFASQSA-N 0 1 278.356 1.134 40 0 CDABMN Cn1ccc(NS(=O)(=O)Cc2ccccc2)n1 ZINC000014248691 366140903 /nfs/dbraw/zinc/14/09/03/366140903.db2.gz YMLAUMAVPLYRBD-UHFFFAOYSA-N 0 1 251.311 1.362 40 0 CDABMN CN1CCN(CCOC(=O)Nc2ccccc2)CC1 ZINC000019365994 356482960 /nfs/dbraw/zinc/48/29/60/356482960.db2.gz CQQPOPITIODCGT-UHFFFAOYSA-N 0 1 263.341 1.483 40 0 CDABMN O=C(NCc1n[nH]c(-c2ccncc2)n1)C1CCCC1 ZINC000019405813 356485129 /nfs/dbraw/zinc/48/51/29/356485129.db2.gz DRXFAKDNSYWAGX-UHFFFAOYSA-N 0 1 271.324 1.673 40 0 CDABMN C[C@@H]1CNCCN1C(=O)Cc1ccc(Cl)cc1 ZINC000054370020 357319542 /nfs/dbraw/zinc/31/95/42/357319542.db2.gz LIJFOCYVPPYXJY-SNVBAGLBSA-N 0 1 252.745 1.703 40 0 CDABMN CCOCCCNC(=O)CNCc1ccccc1 ZINC000057698697 357364911 /nfs/dbraw/zinc/36/49/11/357364911.db2.gz QPECDHABPUBVKW-UHFFFAOYSA-N 0 1 250.342 1.319 40 0 CDABMN c1nnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)s1 ZINC000096249536 358726830 /nfs/dbraw/zinc/72/68/30/358726830.db2.gz CGFRXVFNPPNUNX-NWDGAFQWSA-N 0 1 280.397 1.228 40 0 CDABMN CC(C)(C)OC(=O)N1CC[N@H+](C(C)(C)C)C[C@H]1C(=O)[O-] ZINC000095635165 360608115 /nfs/dbraw/zinc/60/81/15/360608115.db2.gz FUIROEIGZLLCSV-JTQLQIEISA-N 0 1 286.372 1.791 40 0 CDABMN CS(=O)(=O)CCN1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000076107900 366983976 /nfs/dbraw/zinc/98/39/76/366983976.db2.gz UHLAUJUTUFGHET-CABCVRRESA-N 0 1 297.420 1.619 40 0 CDABMN Cc1scc(C(=O)N[C@@H](CO)CN2CCCCC2)c1C ZINC000294137792 370959445 /nfs/dbraw/zinc/95/94/45/370959445.db2.gz AFQQTCKKCKMCJF-CYBMUJFWSA-N 0 1 296.436 1.942 40 0 CDABMN CC(C)NC(=O)CN[C@]1(CO)CCCc2ccccc21 ZINC000225648770 375178223 /nfs/dbraw/zinc/17/82/23/375178223.db2.gz JWYHMZJDJMWLNL-INIZCTEOSA-N 0 1 276.380 1.325 40 0 CDABMN Cn1cc2c(n1)[C@H](C(=O)Nc1ccccc1F)CNC2 ZINC000257243900 190018868 /nfs/dbraw/zinc/01/88/68/190018868.db2.gz IJAVBNNSILGHKO-SNVBAGLBSA-N 0 1 274.299 1.385 40 0 CDABMN CCn1cc(C(=O)N2CCC[C@@H](c3[nH]ncc3C)C2)cn1 ZINC000257267654 190023585 /nfs/dbraw/zinc/02/35/85/190023585.db2.gz MIGCSAQFRXXZBW-GFCCVEGCSA-N 0 1 287.367 1.954 40 0 CDABMN C[C@@]1(C(=O)NCCCc2ccccc2)CNCCO1 ZINC000257271504 190024003 /nfs/dbraw/zinc/02/40/03/190024003.db2.gz MYPSNNJTWLFTMP-HNNXBMFYSA-N 0 1 262.353 1.114 40 0 CDABMN Cn1ccc(CN2CCN(C)[C@@H](c3ccccc3)C2)n1 ZINC000257284146 190026157 /nfs/dbraw/zinc/02/61/57/190026157.db2.gz PBJNRSAPVVQWPT-MRXNPFEDSA-N 0 1 270.380 1.909 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(S(=O)(=O)N2CCCC2)C1 ZINC000257291070 190027902 /nfs/dbraw/zinc/02/79/02/190027902.db2.gz QFMUHRPWIJKAHW-GFCCVEGCSA-N 0 1 298.412 1.238 40 0 CDABMN CN(C)C(=O)[C@]1(C)CCCN(Cc2nccn2C)C1 ZINC000257293124 190028394 /nfs/dbraw/zinc/02/83/94/190028394.db2.gz QOFBDSUWSYHNTG-CQSZACIVSA-N 0 1 264.373 1.110 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2cnn3cccnc23)C1 ZINC000257337524 190036384 /nfs/dbraw/zinc/03/63/84/190036384.db2.gz YTEBFQJJPYRFRR-NSHDSACASA-N 0 1 296.334 1.391 40 0 CDABMN O=C1NC(=O)/C(=C\c2c(O)ccc3ccccc32)N1 ZINC000102291574 284858352 /nfs/dbraw/zinc/85/83/52/284858352.db2.gz BCCDBDKOOIMJAC-YRNVUSSQSA-N 0 1 254.245 1.726 40 0 CDABMN C[C@@H]1CN(C)[C@@H](C)C[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000263574015 391622703 /nfs/dbraw/zinc/62/27/03/391622703.db2.gz NEUIYFPCUUWPGC-NWDGAFQWSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1C[N@H+](C)[C@@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574015 391622705 /nfs/dbraw/zinc/62/27/05/391622705.db2.gz NEUIYFPCUUWPGC-NWDGAFQWSA-N 0 1 262.353 1.909 40 0 CDABMN C[C@@H]1C[N@@H+](C)[C@@H](C)CN1Cc1ccc(C(=O)[O-])cc1 ZINC000263574015 391622708 /nfs/dbraw/zinc/62/27/08/391622708.db2.gz NEUIYFPCUUWPGC-NWDGAFQWSA-N 0 1 262.353 1.909 40 0 CDABMN CN(C)c1nc(N2CCC[C@@H](CC(=O)[O-])C2)cc[nH+]1 ZINC000085436991 135037043 /nfs/dbraw/zinc/03/70/43/135037043.db2.gz FSXONHMFFUVWBE-JTQLQIEISA-N 0 1 264.329 1.234 40 0 CDABMN C[C@H](NS(=O)(=O)N1CCOC1=O)c1ccccc1 ZINC000006437464 170201502 /nfs/dbraw/zinc/20/15/02/170201502.db2.gz XNCDAWKGNHVSHX-VIFPVBQESA-N 0 1 270.310 1.034 40 0 CDABMN CC(C)(C)OC(=O)N1CCN(CCC(N)=S)CC1 ZINC000040165627 174197748 /nfs/dbraw/zinc/19/77/48/174197748.db2.gz HEDQMYIRZZCWDM-UHFFFAOYSA-N 0 1 273.402 1.215 40 0 CDABMN CCCCSC(=S)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040167658 174198911 /nfs/dbraw/zinc/19/89/11/174198911.db2.gz FUSXCPFOUFGNCI-SNVBAGLBSA-N 0 1 281.468 1.971 40 0 CDABMN CN(C)CC(=O)N1CCC[C@H](c2cc3cccnc3[nH]2)C1 ZINC000072351223 176374400 /nfs/dbraw/zinc/37/44/00/176374400.db2.gz OABOLFJPEVSNPW-ZDUSSCGKSA-N 0 1 286.379 1.831 40 0 CDABMN COCCC(=O)N1CCC[C@@H](c2[nH]ncc2C)C1 ZINC000072361382 176377499 /nfs/dbraw/zinc/37/74/99/176377499.db2.gz LLTJDIJRJFBFQD-LLVKDONJSA-N 0 1 251.330 1.461 40 0 CDABMN C[C@]1(C(N)=O)CN(Cc2cccc3ccccc32)CCO1 ZINC000072379454 176386786 /nfs/dbraw/zinc/38/67/86/176386786.db2.gz FACAUZJEWBWVCC-QGZVFWFLSA-N 0 1 284.359 1.916 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccoc2)N1c1cncnc1 ZINC000107251820 275019947 /nfs/dbraw/zinc/01/99/47/275019947.db2.gz GKUJDYHWUXQGSA-UONOGXRCSA-N 0 1 284.319 1.449 40 0 CDABMN Cc1n[nH]c(C2CN(c3nc(C)cc(C(F)(F)F)n3)C2)n1 ZINC000895327589 619570309 /nfs/dbraw/zinc/57/03/09/619570309.db2.gz GNQOAULTDYETGM-UHFFFAOYSA-N 0 1 298.272 1.834 40 0 CDABMN Cc1nc(C2CN(c3nc(C)cc(C(F)(F)F)n3)C2)n[nH]1 ZINC000895327589 619570313 /nfs/dbraw/zinc/57/03/13/619570313.db2.gz GNQOAULTDYETGM-UHFFFAOYSA-N 0 1 298.272 1.834 40 0 CDABMN CCOC(=O)[C@@H]1CCC(NOCc2ccccc2)CN1 ZINC001560406219 960944002 /nfs/dbraw/zinc/94/40/02/960944002.db2.gz RQJAEVBLOUZEHH-AWEZNQCLSA-N 0 1 277.344 1.555 40 0 CDABMN Cc1c(C)n(C)c2ccc(NC(=O)[C@H]3CNCCO3)cc12 ZINC000585164855 342494623 /nfs/dbraw/zinc/49/46/23/342494623.db2.gz WESVUEBLIQXDJX-OAHLLOKOSA-N 0 1 287.363 1.722 40 0 CDABMN Cc1noc([C@]23COC[C@H]2CN(Cc2cccnc2)C3)n1 ZINC000096110038 185099626 /nfs/dbraw/zinc/09/96/26/185099626.db2.gz ZAUKBEUNULGQRA-UKRRQHHQSA-N 0 1 286.335 1.173 40 0 CDABMN c1cncc(OC[C@H]2CCOC23CN(CC2CC2)C3)c1 ZINC000253592354 362441035 /nfs/dbraw/zinc/44/10/35/362441035.db2.gz VEYRELVZPUQKDR-CQSZACIVSA-N 0 1 274.364 1.961 40 0 CDABMN Cn1cnc2c1[C@H](C(=O)NCc1cccs1)CN(C)C2 ZINC000253612981 362442195 /nfs/dbraw/zinc/44/21/95/362442195.db2.gz IHANDCBTRBCAOM-LLVKDONJSA-N 0 1 290.392 1.327 40 0 CDABMN CC(C)(C)OC(=O)[C@H]([NH3+])Cc1ccc(CC(=O)[O-])cc1 ZINC000204928165 350023770 /nfs/dbraw/zinc/02/37/70/350023770.db2.gz SMALXADJFIGVRY-GFCCVEGCSA-N 0 1 279.336 1.525 40 0 CDABMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)nnn2C ZINC000013212481 356341136 /nfs/dbraw/zinc/34/11/36/356341136.db2.gz FGYAVGPUDXFOHL-UHFFFAOYSA-N 0 1 269.312 1.152 40 0 CDABMN Cn1cnnc1[C@@H]1CCCN1C(=O)c1c(O)cccc1F ZINC000131126284 358322313 /nfs/dbraw/zinc/32/23/13/358322313.db2.gz IOEJYPCFBGWRNB-JTQLQIEISA-N 0 1 290.298 1.637 40 0 CDABMN c1cnc(N2CC3(C2)CCN(Cc2ccncc2)C3)nc1 ZINC000096202554 358718855 /nfs/dbraw/zinc/71/88/55/358718855.db2.gz SQLRQRBETVBFKX-UHFFFAOYSA-N 0 1 281.363 1.584 40 0 CDABMN CO[C@]1(C)C[C@@H](Nc2ncnc3[nH]cnc32)C1(C)C ZINC000075064539 366509226 /nfs/dbraw/zinc/50/92/26/366509226.db2.gz DUHMXAMFXYLEAH-AMIZOPFISA-N 0 1 261.329 1.968 40 0 CDABMN CN1C(=O)c2ccccc2O[C@H]2CN(CC3CC3)C[C@H]21 ZINC000514288852 360123516 /nfs/dbraw/zinc/12/35/16/360123516.db2.gz CLGRZLMQQFBITN-HIFRSBDPSA-N 0 1 272.348 1.614 40 0 biogenic,in-vitro CDABMN CN(C)C1CN(C(=O)c2cc(-c3ccccc3)on2)C1 ZINC000134911900 361664129 /nfs/dbraw/zinc/66/41/29/361664129.db2.gz FUYUSNDEBHPCPR-UHFFFAOYSA-N 0 1 271.320 1.728 40 0 CDABMN COC[C@@H]1CCC[N@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000079091110 374769020 /nfs/dbraw/zinc/76/90/20/374769020.db2.gz DFOPSTJBNIXSRJ-OCCSQVGLSA-N 0 1 262.353 1.571 40 0 CDABMN COC[C@@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 ZINC000079091110 374769025 /nfs/dbraw/zinc/76/90/25/374769025.db2.gz DFOPSTJBNIXSRJ-OCCSQVGLSA-N 0 1 262.353 1.571 40 0 CDABMN O=C(CN1CCC[C@H](Cc2cc[nH]n2)C1)N1CCCC1 ZINC000257282561 190026100 /nfs/dbraw/zinc/02/61/00/190026100.db2.gz OUGQBGFHPUMKDS-CYBMUJFWSA-N 0 1 276.384 1.287 40 0 CDABMN CN1CCCN(C(=O)c2cccc(-c3cncnc3)n2)CC1 ZINC000257336664 190036162 /nfs/dbraw/zinc/03/61/62/190036162.db2.gz YPLAJMLMYXHIIH-UHFFFAOYSA-N 0 1 297.362 1.316 40 0 CDABMN O=C([O-])c1ccc(N2CC[C@H]([NH+]3CCOCC3)C2)s1 ZINC000079052320 304246981 /nfs/dbraw/zinc/24/69/81/304246981.db2.gz IAEMKPZEZKTRTJ-JTQLQIEISA-N 0 1 282.365 1.357 40 0 CDABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2cn3cc(F)ccc3n2)C1 ZINC000096516206 390533838 /nfs/dbraw/zinc/53/38/38/390533838.db2.gz FNCTZWAEEZKXKF-JTQLQIEISA-N 0 1 277.299 1.770 40 0 CDABMN Cc1ncsc1CN1C[C@@H]2CCC[C@H]2[C@@H]1C(N)=O ZINC000682556428 483285802 /nfs/dbraw/zinc/28/58/02/483285802.db2.gz JBNZVESHSFILGY-HOSYDEDBSA-N 0 1 265.382 1.537 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)N2CCC(C)CC2)CC1 ZINC000022585907 171392906 /nfs/dbraw/zinc/39/29/06/171392906.db2.gz NMJWELDJNLGLOA-AWEZNQCLSA-N 0 1 267.417 1.271 40 0 CDABMN Cc1ccc(CN[C@]2(C)CCS(=O)(=O)C2)cc1 ZINC000035223111 172067204 /nfs/dbraw/zinc/06/72/04/172067204.db2.gz KEZBPYQRTSLLLG-CYBMUJFWSA-N 0 1 253.367 1.662 40 0 CDABMN Cc1cc([C@H]2CCCN(C(=O)CN(C)C)C2)ccn1 ZINC000072366671 176381663 /nfs/dbraw/zinc/38/16/63/176381663.db2.gz HIOBCRUCSZCBAQ-AWEZNQCLSA-N 0 1 261.369 1.658 40 0 CDABMN O=c1oc(-c2cccnc2)nn1CCN1CCCCC1 ZINC000072373551 176384832 /nfs/dbraw/zinc/38/48/32/176384832.db2.gz VKMJDCDGRKMNCU-UHFFFAOYSA-N 0 1 274.324 1.384 40 0 CDABMN COc1ccc([C@@H]2C[C@H](C)N(CCS(C)(=O)=O)C2)cc1 ZINC000076393070 177014202 /nfs/dbraw/zinc/01/42/02/177014202.db2.gz WPLZMBYXNBJWHB-GXTWGEPZSA-N 0 1 297.420 1.918 40 0 CDABMN CN1CCN([C@@H]2c3ccccc3OC(C)(C)[C@@H]2O)CC1 ZINC000019366516 277111429 /nfs/dbraw/zinc/11/14/29/277111429.db2.gz BKTHJGILZXJQLV-HUUCEWRRSA-N 0 1 276.380 1.507 40 0 CDABMN Cn1nccc1C(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257293192 303064810 /nfs/dbraw/zinc/06/48/10/303064810.db2.gz QOMNPORDISITQB-CQSZACIVSA-N 0 1 270.336 1.207 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2cccs2)C1 ZINC000096057644 185078074 /nfs/dbraw/zinc/07/80/74/185078074.db2.gz WRETXRZIVJGHIW-CYZMBNFOSA-N 0 1 280.393 1.474 40 0 CDABMN COCc1nnc2n1CC[N@@H+](C1CCCC1)[C@@H](C)C2 ZINC000585097357 342211606 /nfs/dbraw/zinc/21/16/06/342211606.db2.gz JGUWCCBTRMVTMR-NSHDSACASA-N 0 1 264.373 1.614 40 0 CDABMN CC1(C)C[C@@H]1C(=O)Nc1cnccc1N1CCOCC1 ZINC000153124139 347657450 /nfs/dbraw/zinc/65/74/50/347657450.db2.gz JEBOBIWVUYAUFJ-LLVKDONJSA-N 0 1 275.352 1.903 40 0 CDABMN CCCc1nnc(CSc2n[nH]c(CC)n2)o1 ZINC000007604710 348733252 /nfs/dbraw/zinc/73/32/52/348733252.db2.gz OBAMLNAVGOMOPP-UHFFFAOYSA-N 0 1 253.331 1.995 40 0 CDABMN CCCc1nnc(CSc2nc(CC)n[nH]2)o1 ZINC000007604710 348733255 /nfs/dbraw/zinc/73/32/55/348733255.db2.gz OBAMLNAVGOMOPP-UHFFFAOYSA-N 0 1 253.331 1.995 40 0 CDABMN CCN1CCN(C(=O)/C=C/c2ccccc2OC)CC1 ZINC000068191700 348740646 /nfs/dbraw/zinc/74/06/46/348740646.db2.gz QYPVERQQQQGSIU-CMDGGOBGSA-N 0 1 274.364 1.873 40 0 CDABMN COC(=O)[C@H]1C[C@]2(c3ccccc3NC2=O)N2CCC[C@H]12 ZINC000062716017 350409666 /nfs/dbraw/zinc/40/96/66/350409666.db2.gz GILNPVJKDQWNGY-OWRWGESLSA-N 0 1 286.331 1.491 40 0 CDABMN CCOC(=O)C1CCN(CC[C@H](O)C(F)(F)F)CC1 ZINC000000152364 355891570 /nfs/dbraw/zinc/89/15/70/355891570.db2.gz YBEWSDMAHZCIDN-JTQLQIEISA-N 0 1 283.290 1.575 40 0 CDABMN CCc1ccc(C[C@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000041356130 357032067 /nfs/dbraw/zinc/03/20/67/357032067.db2.gz FSZDJKBCKMUEHI-CQSZACIVSA-N 0 1 263.337 1.577 40 0 CDABMN Cc1ccc(C(=O)N2CC3(C2)C[C@@H](CO)CN3C)cc1F ZINC000585093816 358098988 /nfs/dbraw/zinc/09/89/88/358098988.db2.gz HLRCQEFDDONVJI-GFCCVEGCSA-N 0 1 292.354 1.273 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(CC(=O)N(c3ccsc3)C2)C1 ZINC000096239437 358724934 /nfs/dbraw/zinc/72/49/34/358724934.db2.gz PXWVIHOYITUMND-ZDUSSCGKSA-N 0 1 280.349 1.262 40 0 CDABMN CCOCc1ncn2c1CN(C(=O)c1ccn[nH]1)CCC2 ZINC000096259919 358729600 /nfs/dbraw/zinc/72/96/00/358729600.db2.gz SXHZLCVBGADHRI-UHFFFAOYSA-N 0 1 289.339 1.189 40 0 CDABMN Fc1ccc(N2CCN(CCC3OCCO3)CC2)nc1 ZINC000225612440 375172152 /nfs/dbraw/zinc/17/21/52/375172152.db2.gz ZUVLJCZGAWKMFA-UHFFFAOYSA-N 0 1 281.331 1.106 40 0 CDABMN CCc1nc(C)c(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)[nH]1 ZINC000257231357 190016025 /nfs/dbraw/zinc/01/60/25/190016025.db2.gz GGIICDWORIPSOQ-ZFWWWQNUSA-N 0 1 279.384 1.396 40 0 CDABMN O[C@H]1CN(Cc2ccc(F)cc2)CC[C@@]12CCCO2 ZINC000257246282 190019507 /nfs/dbraw/zinc/01/95/07/190019507.db2.gz ITLBJIREHHECIL-GJZGRUSLSA-N 0 1 265.328 1.942 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cnc(C)cn2)C1 ZINC000257251988 190020237 /nfs/dbraw/zinc/02/02/37/190020237.db2.gz JTDLYJDMGNFXSL-ZDUSSCGKSA-N 0 1 299.378 1.911 40 0 CDABMN CNc1ncccc1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257257913 190021630 /nfs/dbraw/zinc/02/16/30/190021630.db2.gz KRPIQQAZTMTYIN-ZFWWWQNUSA-N 0 1 277.368 1.239 40 0 CDABMN C[C@@]1(C(=O)NCc2ccccc2Cl)CNCCO1 ZINC000257286384 190027302 /nfs/dbraw/zinc/02/73/02/190027302.db2.gz PLJYKLHEWPOUAA-ZDUSSCGKSA-N 0 1 268.744 1.335 40 0 CDABMN Cc1ncc(CN2CCC[C@H](Cc3nccnc3N)C2)cn1 ZINC000257308963 190030979 /nfs/dbraw/zinc/03/09/79/190030979.db2.gz TYYCFUYEFUUQBH-CYBMUJFWSA-N 0 1 298.394 1.612 40 0 CDABMN CNc1cncc([C@@H]2CCCN2Cc2cnc[nH]2)n1 ZINC000257307484 190031238 /nfs/dbraw/zinc/03/12/38/190031238.db2.gz SYVALQXWAQOZGO-LBPRGKRZSA-N 0 1 258.329 1.579 40 0 CDABMN CNc1cc([C@H]2CCCN(CC(=O)N(C)C)C2)ccn1 ZINC000257305631 190031241 /nfs/dbraw/zinc/03/12/41/190031241.db2.gz SQVLUYNQUQHMKC-ZDUSSCGKSA-N 0 1 276.384 1.391 40 0 CDABMN CCCOC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000070461626 377035936 /nfs/dbraw/zinc/03/59/36/377035936.db2.gz AIXMXMVANIRQSN-UHFFFAOYSA-N 0 1 277.368 1.587 40 0 CDABMN COCC[C@H]1CCOC2(CN(C3CCOCC3)C2)C1 ZINC000247816930 285180147 /nfs/dbraw/zinc/18/01/47/285180147.db2.gz BQKZAJHVKKWNOF-ZDUSSCGKSA-N 0 1 269.385 1.683 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)N2CCc3ccccc32)CC1 ZINC000022585876 171393535 /nfs/dbraw/zinc/39/35/35/171393535.db2.gz CFGRJFGTOBAVKI-AWEZNQCLSA-N 0 1 287.407 1.602 40 0 CDABMN Cc1ccc2[nH]c(C3CCN(CC(N)=O)CC3)nc2c1 ZINC000072351160 176374185 /nfs/dbraw/zinc/37/41/85/176374185.db2.gz SHXFIOPMQBBCBR-UHFFFAOYSA-N 0 1 272.352 1.536 40 0 CDABMN Cc1ccc2nc(C3CCN(CC(N)=O)CC3)[nH]c2c1 ZINC000072351160 176374186 /nfs/dbraw/zinc/37/41/86/176374186.db2.gz SHXFIOPMQBBCBR-UHFFFAOYSA-N 0 1 272.352 1.536 40 0 CDABMN Cc1cccc(OC[C@H]2CCCN(CC(N)=O)C2)c1 ZINC000072367784 176382808 /nfs/dbraw/zinc/38/28/08/176382808.db2.gz HXMIWBPHZSSUQU-ZDUSSCGKSA-N 0 1 262.353 1.571 40 0 CDABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000072388598 176393130 /nfs/dbraw/zinc/39/31/30/176393130.db2.gz JRFFGIWMGBCEKV-LBPRGKRZSA-N 0 1 284.319 1.486 40 0 CDABMN Cc1ccc(CNCc2cnc(N3CCOCC3)nc2)cc1 ZINC000062717766 262302384 /nfs/dbraw/zinc/30/23/84/262302384.db2.gz FBNIBEGJLPIEDO-UHFFFAOYSA-N 0 1 298.390 1.911 40 0 CDABMN C[N@H+]1CC[C@H](COC(=O)CCC(=O)[O-])[C@H]1c1cccnc1 ZINC000022060877 290196765 /nfs/dbraw/zinc/19/67/65/290196765.db2.gz CQTKSOUZGGAJEJ-IUODEOHRSA-N 0 1 292.335 1.482 40 0 in-vitro CDABMN O=C([O-])[C@@H](c1ccsc1)[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000568402534 294030268 /nfs/dbraw/zinc/03/02/68/294030268.db2.gz LVSBTUDUCQRVQA-VXGBXAGGSA-N 0 1 292.364 1.802 40 0 CDABMN O=C([O-])[C@@H](c1ccsc1)[N@H+]1CCC[C@@H](n2cncn2)C1 ZINC000568402534 294030271 /nfs/dbraw/zinc/03/02/71/294030271.db2.gz LVSBTUDUCQRVQA-VXGBXAGGSA-N 0 1 292.364 1.802 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1cc(F)c(F)c(F)c1 ZINC000063008301 297103527 /nfs/dbraw/zinc/10/35/27/297103527.db2.gz SPJALNBAJGJVQW-SSDOTTSWSA-N 0 1 258.243 1.538 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cncnc1C ZINC000257301745 302330001 /nfs/dbraw/zinc/33/00/01/302330001.db2.gz RZULKEVZDDDDFZ-GFCCVEGCSA-N 0 1 287.323 1.030 40 0 CDABMN CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)n[nH]1 ZINC000521836460 333227669 /nfs/dbraw/zinc/22/76/69/333227669.db2.gz CXEXTVGTDZRKJS-LLVKDONJSA-N 0 1 290.367 1.274 40 0 CDABMN O=C1N[C@@H]2CCCC[C@@H]2NC1=C(O)c1ccccc1 ZINC000054473423 526796111 /nfs/dbraw/zinc/79/61/11/526796111.db2.gz RXMIBZMRERTJDQ-XQQFMLRXSA-N 0 1 258.321 1.269 40 0 CDABMN CN(Cc1[nH]nc2c1COCC2)[C@@H]1CCSC1 ZINC000930093854 933314516 /nfs/dbraw/zinc/31/45/16/933314516.db2.gz NRERYHDNKMLWGS-SECBINFHSA-N 0 1 253.371 1.420 40 0 CDABMN Cc1ccc(OC[C@@]2(O)CCN(Cc3cnc[nH]3)C2)cc1 ZINC000585274393 342256006 /nfs/dbraw/zinc/25/60/06/342256006.db2.gz KLGOGXDPHBDGHS-MRXNPFEDSA-N 0 1 287.363 1.734 40 0 CDABMN Cn1cc(C(=O)N2CCNC[C@H]2c2ccccc2)ccc1=O ZINC000257272979 362582160 /nfs/dbraw/zinc/58/21/60/362582160.db2.gz NESXUKYWCGURAI-HNNXBMFYSA-N 0 1 297.358 1.172 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1nccs1 ZINC000257261101 362580679 /nfs/dbraw/zinc/58/06/79/362580679.db2.gz LFSPPTHPAHFCSQ-JTQLQIEISA-N 0 1 264.354 1.748 40 0 CDABMN Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 ZINC000090588115 180010006 /nfs/dbraw/zinc/01/00/06/180010006.db2.gz XCASTYYLIOUMKF-UHFFFAOYSA-N 0 1 298.350 1.367 40 0 CDABMN Cc1ccnn1CCNC(=O)c1[nH]nc2c1C[C@H](C)CC2 ZINC000012143649 356289331 /nfs/dbraw/zinc/28/93/31/356289331.db2.gz NRCWWJXLLLJBMP-SNVBAGLBSA-N 0 1 287.367 1.469 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@H]1CNC(=O)OCc1ccccc1 ZINC000079413565 356993456 /nfs/dbraw/zinc/99/34/56/356993456.db2.gz CDBBXQUIFIASJR-ZDUSSCGKSA-N 0 1 292.335 1.462 40 0 CDABMN CN1C[C@@H](CO)CC12CN(C(=O)c1ccc(F)c(F)c1)C2 ZINC000585093820 358098936 /nfs/dbraw/zinc/09/89/36/358098936.db2.gz HRENZTBOUQYCEJ-JTQLQIEISA-N 0 1 296.317 1.103 40 0 CDABMN C[C@H](C(=O)NC(C)(C)C)N(C)CCO[C@@H]1CCCCO1 ZINC000225532505 361075036 /nfs/dbraw/zinc/07/50/36/361075036.db2.gz GKNREJQFUSJDDI-CHWSQXEVSA-N 0 1 286.416 1.765 40 0 CDABMN COCCN1CC[C@@H](NC(=O)c2conc2C(C)C)C1 ZINC000528470184 367851966 /nfs/dbraw/zinc/85/19/66/367851966.db2.gz DCRBVWFFROLXOX-LLVKDONJSA-N 0 1 281.356 1.249 40 0 CDABMN Cc1cccnc1NC(=O)[C@@H]1CCc2[nH]cnc2C1 ZINC000225510016 374580742 /nfs/dbraw/zinc/58/07/42/374580742.db2.gz BFZBFZSDEZITDO-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN COc1ncccc1CN1CC[C@H](C)[C@H](OC)C1 ZINC000225617566 375171976 /nfs/dbraw/zinc/17/19/76/375171976.db2.gz NOCAKIYTRXPEDZ-WCQYABFASA-N 0 1 250.342 1.947 40 0 CDABMN Cc1nn(C)cc1CNCc1ccnn1CC(F)(F)F ZINC000256054920 190005524 /nfs/dbraw/zinc/00/55/24/190005524.db2.gz YIXHYWBQMODMEW-UHFFFAOYSA-N 0 1 287.289 1.777 40 0 CDABMN Cc1cc(C)nc([C@@]2(C)CCCN2C(=O)c2ccn[nH]2)n1 ZINC000257225799 190015368 /nfs/dbraw/zinc/01/53/68/190015368.db2.gz FHWJASQAWVMMDZ-OAHLLOKOSA-N 0 1 285.351 1.968 40 0 CDABMN N[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218041309 375780611 /nfs/dbraw/zinc/78/06/11/375780611.db2.gz QSGXPGZAIDUJBB-KFWWJZLASA-N 0 1 273.357 1.954 40 0 CDABMN O=C([O-])C[N@@H+]1C[C@@H]2[C@H](Oc3cccnc3)CC[C@@H]2C1 ZINC000257262003 190022253 /nfs/dbraw/zinc/02/22/53/190022253.db2.gz LJQQNQJORJQTOU-KGYLQXTDSA-N 0 1 262.309 1.255 40 0 CDABMN O=C(c1cnc[nH]1)N1CCC(c2ccn3nccc3n2)CC1 ZINC000257279342 190025524 /nfs/dbraw/zinc/02/55/24/190025524.db2.gz OGEASEPZYAJZSK-UHFFFAOYSA-N 0 1 296.334 1.472 40 0 CDABMN COC[C@H]1CN(Cc2cccnc2)CCN(C(C)=O)C1 ZINC000072343689 390627337 /nfs/dbraw/zinc/62/73/37/390627337.db2.gz NWDDOVJCBCFEEW-HNNXBMFYSA-N 0 1 277.368 1.008 40 0 CDABMN CCc1nc(SCC(=O)Nc2nccs2)n[nH]1 ZINC000005002171 170052945 /nfs/dbraw/zinc/05/29/45/170052945.db2.gz PXBOJFQCBGVRNR-UHFFFAOYSA-N 0 1 269.355 1.554 40 0 CDABMN CCc1n[nH]c(SCC(=O)Nc2nccs2)n1 ZINC000005002171 170052947 /nfs/dbraw/zinc/05/29/47/170052947.db2.gz PXBOJFQCBGVRNR-UHFFFAOYSA-N 0 1 269.355 1.554 40 0 CDABMN Cc1ccn([C@H](C)[C@@H]2CCC[N@H+]2CCC(=O)[O-])n1 ZINC000012398717 170484931 /nfs/dbraw/zinc/48/49/31/170484931.db2.gz YONQYCSNGVJWJM-NEPJUHHUSA-N 0 1 251.330 1.692 40 0 CDABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccccc1 ZINC000072388597 176393071 /nfs/dbraw/zinc/39/30/71/176393071.db2.gz JRFFGIWMGBCEKV-GFCCVEGCSA-N 0 1 284.319 1.486 40 0 CDABMN COc1ncccc1CN1CCC[C@]2(CCC(=O)N2C)C1 ZINC000096071167 278094715 /nfs/dbraw/zinc/09/47/15/278094715.db2.gz XDVMPORUBNVOPR-INIZCTEOSA-N 0 1 289.379 1.677 40 0 CDABMN c1cnn(Cc2cnc3n2CCN(CC2CC2)C3)c1 ZINC000096061821 185082976 /nfs/dbraw/zinc/08/29/76/185082976.db2.gz RELIYLGUBXXUMS-UHFFFAOYSA-N 0 1 257.341 1.354 40 0 CDABMN CN1CCN(C)C2(CCN(Cc3ccoc3)CC2)C1=O ZINC000096077115 185089802 /nfs/dbraw/zinc/08/98/02/185089802.db2.gz PZQBWGDYJRJCMW-UHFFFAOYSA-N 0 1 277.368 1.018 40 0 CDABMN CC(C)N(C)Cc1cnc2n1CCN(C(=O)N(C)C)[C@H]2C ZINC000096087586 185093969 /nfs/dbraw/zinc/09/39/69/185093969.db2.gz GLQQSWBMDPCPHT-LBPRGKRZSA-N 0 1 293.415 1.782 40 0 CDABMN CN(C)C(=O)CC[C@]1(O)CCCN(Cc2ccccn2)C1 ZINC000585276057 342256189 /nfs/dbraw/zinc/25/61/89/342256189.db2.gz LNUSZTUXVWPUNO-MRXNPFEDSA-N 0 1 291.395 1.277 40 0 CDABMN CCCNC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C ZINC000599389316 344038367 /nfs/dbraw/zinc/03/83/67/344038367.db2.gz RPVXWWBENWSEFO-UHFFFAOYSA-N 0 1 283.397 1.825 40 0 CDABMN CN(C)Cc1nccnc1C1CCN(c2ncccn2)CC1 ZINC000257255405 362580394 /nfs/dbraw/zinc/58/03/94/362580394.db2.gz KHIOYCUNALYNSA-UHFFFAOYSA-N 0 1 298.394 1.712 40 0 CDABMN CC(C)OC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000225486699 136585171 /nfs/dbraw/zinc/58/51/71/136585171.db2.gz BHDOOKRWIBGTLD-UHFFFAOYSA-N 0 1 277.368 1.586 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@@H]1CCc1ccccc1 ZINC000225568320 358482379 /nfs/dbraw/zinc/48/23/79/358482379.db2.gz BRDJLPWKMNQJAR-CQSZACIVSA-N 0 1 290.363 1.284 40 0 CDABMN CC1=NNC(=N)Nc2c3ccccc3n(C)c(=O)c21 ZINC000019202352 356476465 /nfs/dbraw/zinc/47/64/65/356476465.db2.gz GLWUJOUHWJHKJH-UHFFFAOYSA-N 0 1 255.281 1.212 40 0 CDABMN CN1CCC[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)C1 ZINC000019588526 356492382 /nfs/dbraw/zinc/49/23/82/356492382.db2.gz VDLFJRDBVJXOMF-MRXNPFEDSA-N 0 1 298.390 1.755 40 0 CDABMN COC[C@H]1CN(C)C2(CN(C(=O)c3ccc(C)cn3)C2)C1 ZINC000585093944 358098999 /nfs/dbraw/zinc/09/89/99/358098999.db2.gz RQRFSCRROXCTEL-CYBMUJFWSA-N 0 1 289.379 1.183 40 0 CDABMN COC(=O)[C@H]1CCN(Cc2ccc(OC)cc2OC)C1 ZINC000228963290 358105013 /nfs/dbraw/zinc/10/50/13/358105013.db2.gz KTLDKNRZXAAJQR-LBPRGKRZSA-N 0 1 279.336 1.699 40 0 CDABMN CCO[C@H]1CN(Cc2ccncc2)[C@@H]2CCCO[C@@H]21 ZINC000096057439 358707083 /nfs/dbraw/zinc/70/70/83/358707083.db2.gz RCMRVQQRDQTCCH-ILXRZTDVSA-N 0 1 262.353 1.850 40 0 CDABMN CN1CC[C@H]2[C@H]1CCN2S(=O)(=O)c1ccc(F)cc1 ZINC000306126860 374968262 /nfs/dbraw/zinc/96/82/62/374968262.db2.gz FHFKWOQIFGGNDT-OLZOCXBDSA-N 0 1 284.356 1.293 40 0 CDABMN COc1cccc([C@@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])c1OC ZINC000217667162 375699397 /nfs/dbraw/zinc/69/93/97/375699397.db2.gz HLOBQAHKUUHIKN-QWRGUYRKSA-N 0 1 265.309 1.434 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cccc(=O)[nH]2)C1 ZINC000257270438 190023954 /nfs/dbraw/zinc/02/39/54/190023954.db2.gz MUGGDAMXWUSEGP-LLVKDONJSA-N 0 1 286.335 1.839 40 0 CDABMN Cc1c[nH]nc1C[C@H]1CCCN(Cc2cnccn2)C1 ZINC000257259121 190021327 /nfs/dbraw/zinc/02/13/27/190021327.db2.gz KWXIRPNIVPWSJW-CYBMUJFWSA-N 0 1 271.368 1.963 40 0 CDABMN CC(C)n1nccc1CN1CCC2(CC1)OCCC[C@@H]2O ZINC000257263378 190022303 /nfs/dbraw/zinc/02/23/03/190022303.db2.gz LPQBHQLSKPAQRJ-HNNXBMFYSA-N 0 1 293.411 1.970 40 0 CDABMN CCCn1cc(CN2CCOC[C@H]2c2[nH]ncc2C)cn1 ZINC000257291657 190027418 /nfs/dbraw/zinc/02/74/18/190027418.db2.gz QIAZZWSGEKDKQX-AWEZNQCLSA-N 0 1 289.383 1.898 40 0 CDABMN CNc1cccc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257292795 190027753 /nfs/dbraw/zinc/02/77/53/190027753.db2.gz QMYWETCMZQRKHR-GFCCVEGCSA-N 0 1 287.323 1.060 40 0 CDABMN CN(C)Cc1ccc([C@H]2CCCN2S(C)(=O)=O)nc1 ZINC000257308405 190031103 /nfs/dbraw/zinc/03/11/03/190031103.db2.gz TWPMVYAEIPKIKL-CYBMUJFWSA-N 0 1 283.397 1.240 40 0 CDABMN CCCS(=O)(=O)N1CCC[C@@H](Cc2[nH]ncc2C)C1 ZINC000257318997 190033233 /nfs/dbraw/zinc/03/32/33/190033233.db2.gz VQGLUJVEBKOQJL-LBPRGKRZSA-N 0 1 285.413 1.712 40 0 CDABMN Cc1cnc([C@@H]2CN(Cc3cnc[nH]3)CCO2)cn1 ZINC000257336306 190036514 /nfs/dbraw/zinc/03/65/14/190036514.db2.gz YNVRAUNQNKFPLO-ZDUSSCGKSA-N 0 1 259.313 1.082 40 0 CDABMN CC[C@H]([C@H](N)c1ccc(OC)cc1)S(C)(=O)=O ZINC000096524920 390539558 /nfs/dbraw/zinc/53/95/58/390539558.db2.gz VTQUSULPHMQUGY-VXGBXAGGSA-N 0 1 257.355 1.518 40 0 CDABMN CN1CCN(c2ccc([C@H]3CCCN3C=O)cn2)CC1 ZINC000072216510 390620686 /nfs/dbraw/zinc/62/06/86/390620686.db2.gz OVBNHXMLBCVHHO-CQSZACIVSA-N 0 1 274.368 1.127 40 0 CDABMN CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]1N ZINC000252514073 392797037 /nfs/dbraw/zinc/79/70/37/392797037.db2.gz BCAYKDOSAQCOBW-UTLUCORTSA-N 0 1 290.182 1.287 40 0 CDABMN COc1cc2c(cc1OC)C(=O)C1(CCN(C)CC1)NC2 ZINC000261507338 286257607 /nfs/dbraw/zinc/25/76/07/286257607.db2.gz HNQVUWSNUQOQCQ-UHFFFAOYSA-N 0 1 290.363 1.454 40 0 CDABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2cnc3ccccn23)C1 ZINC000006740860 170236846 /nfs/dbraw/zinc/23/68/46/170236846.db2.gz BBFZPLAHHCALCA-NSHDSACASA-N 0 1 259.309 1.631 40 0 CDABMN CO[C@H](CN[C@@H](C(N)=O)c1ccccc1)C(C)C ZINC000073410586 176470725 /nfs/dbraw/zinc/47/07/25/176470725.db2.gz ZGAWJFLUXPHQQZ-CHWSQXEVSA-N 0 1 250.342 1.474 40 0 CDABMN Cc1ccc(C)c(C(=O)NCCN2CCN(C)CC2)c1 ZINC000078264013 177329223 /nfs/dbraw/zinc/32/92/23/177329223.db2.gz XCGKOQSYPMCLRD-UHFFFAOYSA-N 0 1 275.396 1.281 40 0 CDABMN CN1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cc2)CC1 ZINC000028245650 678536596 /nfs/dbraw/zinc/53/65/96/678536596.db2.gz PQUCIVARBGKVFU-HNNXBMFYSA-N 0 1 289.379 1.556 40 0 CDABMN CN1OC2(CC1=O)CCN(Cc1ccccn1)CC2 ZINC001549166750 968052685 /nfs/dbraw/zinc/05/26/85/968052685.db2.gz HOXIYHKUQBRUMJ-UHFFFAOYSA-N 0 1 261.325 1.210 40 0 CDABMN CN1CC[C@]2(c3ccccc3)CC[N@@H+](CC(=O)[O-])C[C@H]12 ZINC000096058436 185079368 /nfs/dbraw/zinc/07/93/68/185079368.db2.gz XEMBREHWYNAZEH-GOEBONIOSA-N 0 1 274.364 1.419 40 0 CDABMN CCc1ncc(CN2CCC[C@@]3(CCC(=O)O3)C2)cn1 ZINC000585285311 342258594 /nfs/dbraw/zinc/25/85/94/342258594.db2.gz XJGKXFWHAAWYCR-OAHLLOKOSA-N 0 1 275.352 1.711 40 0 CDABMN CN1Cc2ccnn2C[C@@H](CCNC(=O)CC2CC2)C1 ZINC000247721603 362128536 /nfs/dbraw/zinc/12/85/36/362128536.db2.gz BARCYDFHGBDCDV-ZDUSSCGKSA-N 0 1 276.384 1.251 40 0 CDABMN Cc1nc([C@H](C)N2CCN(Cc3ccco3)CC2)n[nH]1 ZINC000332086249 362379638 /nfs/dbraw/zinc/37/96/38/362379638.db2.gz GSDKCLDPJDMUIT-NSHDSACASA-N 0 1 275.356 1.585 40 0 CDABMN CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1[O-] ZINC000004213841 356022128 /nfs/dbraw/zinc/02/21/28/356022128.db2.gz HPSMMIJTHMWCGC-UHFFFAOYSA-N 0 1 285.775 1.699 40 0 in-vitro CDABMN CN(CCc1ccccc1)C(=O)[C@H]1CNCc2c[nH]nc21 ZINC000019701815 356496183 /nfs/dbraw/zinc/49/61/83/356496183.db2.gz STWMARMCEVRUAT-AWEZNQCLSA-N 0 1 284.363 1.298 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C ZINC000079392349 356990053 /nfs/dbraw/zinc/99/00/53/356990053.db2.gz JZZWKIBXYXKMHD-QWRGUYRKSA-N 0 1 286.372 1.839 40 0 CDABMN CN1CCC(NS(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000074861081 357928833 /nfs/dbraw/zinc/92/88/33/357928833.db2.gz ZNPZHQJMSFXRBY-UHFFFAOYSA-N 0 1 286.372 1.339 40 0 CDABMN O=C(C[C@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2O1)N1CCC1 ZINC000096219658 358722529 /nfs/dbraw/zinc/72/25/29/358722529.db2.gz YUVWYTMIBFXKAD-NWANDNLSSA-N 0 1 290.363 1.491 40 0 CDABMN COC(=O)[C@]1(F)CCN(C(=O)c2[nH]nc3ccccc32)C1 ZINC000080514513 358842116 /nfs/dbraw/zinc/84/21/16/358842116.db2.gz MBUQYNCEXKJEHI-AWEZNQCLSA-N 0 1 291.282 1.290 40 0 CDABMN Clc1nc2[nH]cnc2c(N2CCSCC2)n1 ZINC000085389388 359067153 /nfs/dbraw/zinc/06/71/53/359067153.db2.gz NFOZQPMSKJNNRC-UHFFFAOYSA-N 0 1 255.734 1.560 40 0 CDABMN CC(C)OCCCNC(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000225508901 374580323 /nfs/dbraw/zinc/58/03/23/374580323.db2.gz VLHKVBXJNWFIKC-NSHDSACASA-N 0 1 265.357 1.446 40 0 CDABMN O=C1OCC[C@H]1Sc1nc(-c2ccncc2)n[nH]1 ZINC000256027800 190002365 /nfs/dbraw/zinc/00/23/65/190002365.db2.gz CSRDKSGXUWXTGM-MRVPVSSYSA-N 0 1 262.294 1.274 40 0 CDABMN Cc1nn(C)cc1CNCc1cnn(CC(F)F)c1C ZINC000256052050 190003682 /nfs/dbraw/zinc/00/36/82/190003682.db2.gz LSOSXHHZISRMSK-UHFFFAOYSA-N 0 1 283.326 1.788 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2cnco2)C1 ZINC000257201091 190010922 /nfs/dbraw/zinc/01/09/22/190010922.db2.gz AGGATFGFBWVZLB-LLVKDONJSA-N 0 1 274.324 1.801 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@H]1CCN(Cc2ccoc2)C1 ZINC000257255126 190021174 /nfs/dbraw/zinc/02/11/74/190021174.db2.gz KGELZUVDLODOAC-NSHDSACASA-N 0 1 274.324 1.352 40 0 CDABMN Cc1nc(C2CCN(S(C)(=O)=O)CC2)cc2cncn21 ZINC000257261521 190022525 /nfs/dbraw/zinc/02/25/25/190022525.db2.gz LHRZAVBTCGACHH-UHFFFAOYSA-N 0 1 294.380 1.177 40 0 CDABMN COC(=O)c1ccc2c(c1)[C@@]1(CCC2)COCCN1 ZINC000306145770 284574948 /nfs/dbraw/zinc/57/49/48/284574948.db2.gz POLIFXODENXJIE-OAHLLOKOSA-N 0 1 261.321 1.625 40 0 CDABMN O=C(c1cnccn1)N1CCNC[C@@H]1c1ccccc1 ZINC000062664419 284750381 /nfs/dbraw/zinc/75/03/81/284750381.db2.gz XVKQRRFIXHKJOZ-CQSZACIVSA-N 0 1 268.320 1.263 40 0 CDABMN Cc1nnc(NC(=O)c2coc(NC(=O)C3CC3)n2)s1 ZINC000070638771 379427260 /nfs/dbraw/zinc/42/72/60/379427260.db2.gz ZIYPMYKXSFGSDF-UHFFFAOYSA-N 0 1 293.308 1.435 40 0 CDABMN CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)[P@](=O)([O-])O ZINC000026285369 390249215 /nfs/dbraw/zinc/24/92/15/390249215.db2.gz LTURRDJSRGJURB-ZJUUUORDSA-N 0 1 280.305 1.026 40 0 CDABMN O=C(CN1CCCCC[C@H]1c1ccco1)N1CCNC1=O ZINC000076804175 390946285 /nfs/dbraw/zinc/94/62/85/390946285.db2.gz KFVICTNTLDFOBW-LBPRGKRZSA-N 0 1 291.351 1.749 40 0 CDABMN CN1C[C@@H](c2ccccc2)[C@H](NC(=O)c2cncnc2)C1 ZINC000332845714 390979978 /nfs/dbraw/zinc/97/99/78/390979978.db2.gz GRBFRFCPROXMFO-LSDHHAIUSA-N 0 1 282.347 1.304 40 0 CDABMN CN1CCN(c2ccncn2)C[C@@H]1c1ccccc1 ZINC000257205635 391648560 /nfs/dbraw/zinc/64/85/60/391648560.db2.gz AZYNYWUGHGIXGI-CQSZACIVSA-N 0 1 254.337 1.970 40 0 CDABMN CCc1[nH]c(SCC(=O)Nc2ncccn2)nc1C ZINC000020095085 170994458 /nfs/dbraw/zinc/99/44/58/170994458.db2.gz RLSVEQICEGFEJX-UHFFFAOYSA-N 0 1 277.353 1.801 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnccn1 ZINC000072363947 176378931 /nfs/dbraw/zinc/37/89/31/176378931.db2.gz MUVQHRGVQOGWSX-NSHDSACASA-N 0 1 257.297 1.485 40 0 CDABMN Cc1cc(C(=O)NCC(C)C)nc([C@H]2CCCN(C)C2)n1 ZINC000072369339 176384046 /nfs/dbraw/zinc/38/40/46/176384046.db2.gz HVPONFVGTHVKAU-ZDUSSCGKSA-N 0 1 290.411 1.980 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)c1cnccn1 ZINC000072385255 176390128 /nfs/dbraw/zinc/39/01/28/176390128.db2.gz SENQWKANMZSBPR-LBPRGKRZSA-N 0 1 271.324 1.876 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(S(=O)(=O)c2cccnc2)C1 ZINC000072386069 176391135 /nfs/dbraw/zinc/39/11/35/176391135.db2.gz JTMSWJOAYWTNGT-NSHDSACASA-N 0 1 292.364 1.291 40 0 CDABMN COc1ccc([C@H]2C[C@@H](C)N(CCS(C)(=O)=O)C2)cc1 ZINC000076393045 177014297 /nfs/dbraw/zinc/01/42/97/177014297.db2.gz WPLZMBYXNBJWHB-OCCSQVGLSA-N 0 1 297.420 1.918 40 0 CDABMN CCN1CCCC[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 ZINC000172240390 482497862 /nfs/dbraw/zinc/49/78/62/482497862.db2.gz URZDKIIIHARTFL-LPWJVIDDSA-N 0 1 252.358 1.297 40 0 CDABMN CCn1cc(CN2CCC[C@]3(CC3(F)F)C2)nn1 ZINC000899880333 622502488 /nfs/dbraw/zinc/50/24/88/622502488.db2.gz QLEKEDHCDVNVSS-NSHDSACASA-N 0 1 256.300 1.919 40 0 CDABMN O[C@@H](CN1CCC[C@H]1c1nnc[nH]1)c1ccccc1 ZINC000931136532 683948630 /nfs/dbraw/zinc/94/86/30/683948630.db2.gz LUWLQOBLQFQFJW-STQMWFEESA-N 0 1 258.325 1.675 40 0 CDABMN C[C@H]1NC(=O)COC12CCN(Cc1ccco1)CC2 ZINC000096062188 185082865 /nfs/dbraw/zinc/08/28/65/185082865.db2.gz ABCBUBRQDPQLRR-LLVKDONJSA-N 0 1 264.325 1.149 40 0 CDABMN COC[C@H]1CCn2cncc2CN1Cc1cc(C)[nH]n1 ZINC000585097404 342211525 /nfs/dbraw/zinc/21/15/25/342211525.db2.gz LCPLNVYGZLBYOH-CYBMUJFWSA-N 0 1 275.356 1.336 40 0 CDABMN CCOC(=O)c1c(N)n[nH]c1NCc1ccc(Cl)nc1 ZINC000005686424 343934121 /nfs/dbraw/zinc/93/41/21/343934121.db2.gz ZMYXSBLMGZCUHE-UHFFFAOYSA-N 0 1 295.730 1.829 40 0 CDABMN CN(C)c1nc(C(F)F)c(Br)c(=O)[nH]1 ZINC000257198259 345291204 /nfs/dbraw/zinc/29/12/04/345291204.db2.gz XLHCROPDKXWTIP-UHFFFAOYSA-N 0 1 268.061 1.948 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccnc(C)n1 ZINC000257310776 362585852 /nfs/dbraw/zinc/58/58/52/362585852.db2.gz UGNHUONVIMGROO-GFCCVEGCSA-N 0 1 287.323 1.030 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1ccc(C)nc1 ZINC000257330457 362587160 /nfs/dbraw/zinc/58/71/60/362587160.db2.gz XONMMUFTNPSNLW-CQSZACIVSA-N 0 1 272.352 1.995 40 0 CDABMN C[C@H](NC(=O)c1ccco1)c1n[nH]c(-c2ccncc2)n1 ZINC000012114822 356288087 /nfs/dbraw/zinc/28/80/87/356288087.db2.gz IMCNULLCMBFBCX-VIFPVBQESA-N 0 1 283.291 1.951 40 0 CDABMN CN(Cc1ccccc1)[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079416009 356994506 /nfs/dbraw/zinc/99/45/06/356994506.db2.gz HLTRPQCRGRDNMY-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@H+](Cc1ccccc1)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079416009 356994509 /nfs/dbraw/zinc/99/45/09/356994509.db2.gz HLTRPQCRGRDNMY-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@@H+](Cc1ccccc1)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079416009 356994512 /nfs/dbraw/zinc/99/45/12/356994512.db2.gz HLTRPQCRGRDNMY-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CN(C)C(=O)[C@H]1Cn2nccc2CN(Cc2ccccc2)C1 ZINC000096188779 358715404 /nfs/dbraw/zinc/71/54/04/358715404.db2.gz SNFZOVLUSFLACY-OAHLLOKOSA-N 0 1 298.390 1.603 40 0 CDABMN CO[C@]1(C)C[C@@H](NC(=O)c2[nH]nc3c2CCC3)C1(C)C ZINC000073269109 360348938 /nfs/dbraw/zinc/34/89/38/360348938.db2.gz ODPJPDIXVNTTKC-IAQYHMDHSA-N 0 1 277.368 1.832 40 0 CDABMN CSc1ccc(OCCN(C)[C@@H]2CCN(C)C2=O)cc1 ZINC000075752575 360359542 /nfs/dbraw/zinc/35/95/42/360359542.db2.gz YLDXFHCQJLUTIN-CQSZACIVSA-N 0 1 294.420 1.950 40 0 CDABMN O=C([O-])C[N@@H+](C[C@H]1COc2ccccc2O1)C1CC1 ZINC000037598467 367278944 /nfs/dbraw/zinc/27/89/44/367278944.db2.gz AEEQAIPXQCOMRL-NSHDSACASA-N 0 1 263.293 1.375 40 0 CDABMN O=C([O-])C[N@H+]1CCCC[C@@H]1CNC(=O)c1ccccc1 ZINC000225453995 374430955 /nfs/dbraw/zinc/43/09/55/374430955.db2.gz RDJUFANGYMLSMI-CYBMUJFWSA-N 0 1 276.336 1.356 40 0 CDABMN O=C(NCc1cccnc1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225509463 374581605 /nfs/dbraw/zinc/58/16/05/374581605.db2.gz JGCPJNDGDXFHSB-LLVKDONJSA-N 0 1 256.309 1.226 40 0 CDABMN CN(CC(=O)NC1CCCCCCC1)C[C@@H](O)C1CC1 ZINC000079767859 374841051 /nfs/dbraw/zinc/84/10/51/374841051.db2.gz FYJCRXAETZJVBD-OAHLLOKOSA-N 0 1 282.428 1.918 40 0 CDABMN CC[C@H]1CN(c2ccc(F)cn2)CCN1CCOC ZINC000225819783 375213674 /nfs/dbraw/zinc/21/36/74/375213674.db2.gz CRMVTCLZXBXJTG-ZDUSSCGKSA-N 0 1 267.348 1.768 40 0 CDABMN Cc1nn(C)c2c1nc(C1CC1)nc2N1CCN(C)CC1 ZINC000057356010 375421629 /nfs/dbraw/zinc/42/16/29/375421629.db2.gz VOWJZMMWSXHPHE-UHFFFAOYSA-N 0 1 286.383 1.301 40 0 CDABMN CNC(=O)CCc1cc([C@H]2CCCCN2C)nc(C)n1 ZINC000257280382 190025906 /nfs/dbraw/zinc/02/59/06/190025906.db2.gz OKPWHHIPXPQYQJ-CQSZACIVSA-N 0 1 276.384 1.620 40 0 CDABMN CC1(c2cc[nH]n2)CCN(C(=O)c2ccn[nH]2)CC1 ZINC000257288619 190026860 /nfs/dbraw/zinc/02/68/60/190026860.db2.gz PUYWMZJDXGXMGC-UHFFFAOYSA-N 0 1 259.313 1.327 40 0 CDABMN Cc1ncc(CN(C)C)c([C@H]2CCCN2c2ncccn2)n1 ZINC000257301533 190030499 /nfs/dbraw/zinc/03/04/99/190030499.db2.gz RYWMTUFHPWYOEG-CQSZACIVSA-N 0 1 298.394 1.978 40 0 CDABMN CO[C@@H]1CCC[C@@H](NC(=O)c2cccc(F)c2O)[C@H]1O ZINC000257320632 190033660 /nfs/dbraw/zinc/03/36/60/190033660.db2.gz VXQKIIVEHIKJGY-NQBHXWOUSA-N 0 1 283.299 1.190 40 0 CDABMN COC1(OC)CC[N@@H+](Cc2ccccc2)C[C@@H]1O ZINC000002576307 378049863 /nfs/dbraw/zinc/04/98/63/378049863.db2.gz ANEFKQJYRFOSON-ZDUSSCGKSA-N 0 1 251.326 1.242 40 0 CDABMN CC(C)N1Cc2cccn2C[C@H](OCC(=O)N(C)C)C1 ZINC000247978897 391424272 /nfs/dbraw/zinc/42/42/72/391424272.db2.gz JBXYDJXOTDUCCO-AWEZNQCLSA-N 0 1 279.384 1.186 40 0 CDABMN O=C(NCC[C@@H]1CCCCO1)[C@H]1Cc2ccccc2CN1 ZINC000224089425 391511378 /nfs/dbraw/zinc/51/13/78/391511378.db2.gz GVBKJKQZNPWVHB-JKSUJKDBSA-N 0 1 288.391 1.776 40 0 CDABMN Cn1nnnc1SCc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000010157327 170398920 /nfs/dbraw/zinc/39/89/20/170398920.db2.gz HIZGRTONZMZEFV-UHFFFAOYSA-N 0 1 288.336 1.394 40 0 CDABMN C[C@@]1(NCc2cccc(F)c2)CCS(=O)(=O)C1 ZINC000035223160 172067668 /nfs/dbraw/zinc/06/76/68/172067668.db2.gz IDYMKDWHGPHFHE-GFCCVEGCSA-N 0 1 257.330 1.493 40 0 CDABMN C[C@@H]1CN(C(=O)c2ccc(Cl)cc2F)CCN1 ZINC000071978919 176307878 /nfs/dbraw/zinc/30/78/78/176307878.db2.gz ZWXKUMLIKSAECV-MRVPVSSYSA-N 0 1 256.708 1.913 40 0 CDABMN COCCC(=O)N1CCC[C@H](c2[nH]ncc2C)C1 ZINC000072361383 176377608 /nfs/dbraw/zinc/37/76/08/176377608.db2.gz LLTJDIJRJFBFQD-NSHDSACASA-N 0 1 251.330 1.461 40 0 CDABMN CC(C)(C)OC(=O)[C@H]([NH3+])Cc1ccc(C(=O)[O-])cc1 ZINC000071863617 278453151 /nfs/dbraw/zinc/45/31/51/278453151.db2.gz CWURYJUXJKXNGE-LLVKDONJSA-N 0 1 265.309 1.596 40 0 CDABMN c1csc(CNCc2cnc(N3CCOCC3)nc2)c1 ZINC000062717757 333176053 /nfs/dbraw/zinc/17/60/53/333176053.db2.gz OOLUAYWFXCYVKH-UHFFFAOYSA-N 0 1 290.392 1.665 40 0 CDABMN COc1cc(NC(=O)[C@H](N)CO)cc2ccccc21 ZINC000098043712 482993990 /nfs/dbraw/zinc/99/39/90/482993990.db2.gz UUXFIMTXSQJZID-GFCCVEGCSA-N 0 1 260.293 1.107 40 0 CDABMN O=C1NC(=O)/C(=C/c2cccn2-c2ccccc2)N1 ZINC000004599240 688156848 /nfs/dbraw/zinc/15/68/48/688156848.db2.gz ZBUWERUAHPKVNC-XFXZXTDPSA-N 0 1 253.261 1.658 40 0 CDABMN COC[C@@H]1CN(CC2CC2)Cc2nnn(CC3CC3)c21 ZINC000096060898 185083389 /nfs/dbraw/zinc/08/33/89/185083389.db2.gz IHZBHVAKGOMUEJ-ZDUSSCGKSA-N 0 1 276.384 1.644 40 0 CDABMN COCCN1CC[C@@]12CCN(C(=O)c1cccc(F)c1)C2 ZINC000096075965 185089488 /nfs/dbraw/zinc/08/94/88/185089488.db2.gz KOWAMVOFWIMZLT-MRXNPFEDSA-N 0 1 292.354 1.763 40 0 CDABMN CC(C)N1Cc2cccn2C[C@H](Oc2ncccn2)C1 ZINC000585112960 342213605 /nfs/dbraw/zinc/21/36/05/342213605.db2.gz XDQXLZWDOQMTBV-AWEZNQCLSA-N 0 1 272.352 1.950 40 0 CDABMN CO[C@@]1(COc2ccc(C)cc2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585275051 342255950 /nfs/dbraw/zinc/25/59/50/342255950.db2.gz UXVFQNVTSPJEIZ-INIZCTEOSA-N 0 1 293.363 1.939 40 0 CDABMN CCOCCC(=O)NCc1nc2ccc(F)cc2[nH]1 ZINC000080872637 362200405 /nfs/dbraw/zinc/20/04/05/362200405.db2.gz YRCANPORZNNHIV-UHFFFAOYSA-N 0 1 265.288 1.745 40 0 CDABMN c1cnc(NC[C@H]2CCC3(CN(CC4CC4)C3)OC2)nc1 ZINC000253592548 362440689 /nfs/dbraw/zinc/44/06/89/362440689.db2.gz WXWQWLFJFGQSJB-CQSZACIVSA-N 0 1 288.395 1.780 40 0 CDABMN CO[C@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2)C[C@@]12CCCO2 ZINC000257290937 362583439 /nfs/dbraw/zinc/58/34/39/362583439.db2.gz QEZDADGWOYFAMJ-HOCLYGCPSA-N 0 1 291.347 1.765 40 0 CDABMN CCc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 ZINC000002598086 355976943 /nfs/dbraw/zinc/97/69/43/355976943.db2.gz XVYRUUWBRCOGRJ-UHFFFAOYSA-N 0 1 278.337 1.422 40 0 CDABMN CC(=O)NCCN1CCC(O)(c2ccc(C)cc2)CC1 ZINC000012326338 356293777 /nfs/dbraw/zinc/29/37/77/356293777.db2.gz OBYOVUBQCJFPTH-UHFFFAOYSA-N 0 1 276.380 1.415 40 0 CDABMN CCn1nc(C)cc1[C@H]1CCC[N@H+]1CCC(=O)[O-] ZINC000012398696 356681332 /nfs/dbraw/zinc/68/13/32/356681332.db2.gz FAWKXQZOOMUBEO-LLVKDONJSA-N 0 1 251.330 1.823 40 0 CDABMN C[C@@H](CNc1ncnc2[nH]cnc21)CC1(C)OCCO1 ZINC000075053712 366423407 /nfs/dbraw/zinc/42/34/07/366423407.db2.gz APNMPOQMLMKCGY-SECBINFHSA-N 0 1 277.328 1.554 40 0 CDABMN Cc1noc(CN2CCN(CCc3ccccc3)CC2)n1 ZINC000042564321 364598892 /nfs/dbraw/zinc/59/88/92/364598892.db2.gz OVEWRFUXQLYGFS-UHFFFAOYSA-N 0 1 286.379 1.738 40 0 CDABMN Cc1cc(O)c2c(=O)n(-c3ccc(F)cc3)nc-2[nH]1 ZINC000008020758 364896436 /nfs/dbraw/zinc/89/64/36/364896436.db2.gz LMPHHVKVBIZGHU-UHFFFAOYSA-N 0 1 259.240 1.455 40 0 CDABMN Cc1nc2c([nH]1)C[C@H](C(=O)Nc1ccncc1)CC2 ZINC000225518032 374648786 /nfs/dbraw/zinc/64/87/86/374648786.db2.gz WUZZMOLXDHVKHM-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN COC(=O)c1ccc2c(c1)CCC[C@]21COCCN1 ZINC000306145570 374971787 /nfs/dbraw/zinc/97/17/87/374971787.db2.gz ITOAKAWGXJFVTE-HNNXBMFYSA-N 0 1 261.321 1.625 40 0 CDABMN Cn1nccc1CN1CCC(c2ccnc3ccnn32)CC1 ZINC000257200796 190010959 /nfs/dbraw/zinc/01/09/59/190010959.db2.gz AEYUXYKNZBQAEX-UHFFFAOYSA-N 0 1 296.378 1.842 40 0 CDABMN CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(Cc3c[nH]cn3)C[C@H]12 ZINC000257252241 190019981 /nfs/dbraw/zinc/01/99/81/190019981.db2.gz JUBQGOQKXDDBQC-VHDGCEQUSA-N 0 1 298.394 1.547 40 0 CDABMN Cc1cnccc1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257292232 190027491 /nfs/dbraw/zinc/02/74/91/190027491.db2.gz QKPBJVGHGMYPJM-GJZGRUSLSA-N 0 1 262.353 1.506 40 0 CDABMN Fc1ccccc1OCCc1cc([C@H]2CNCCO2)[nH]n1 ZINC000257289949 190027628 /nfs/dbraw/zinc/02/76/28/190027628.db2.gz QAWMXMCHYAATJI-OAHLLOKOSA-N 0 1 291.326 1.831 40 0 CDABMN CO[C@H]1CCN(Cc2cnn(C)c2C)C[C@@]12CCCO2 ZINC000257273527 190024654 /nfs/dbraw/zinc/02/46/54/190024654.db2.gz NGZAFPUDIQGAEU-GJZGRUSLSA-N 0 1 279.384 1.498 40 0 CDABMN Cc1ccnc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257318547 190033523 /nfs/dbraw/zinc/03/35/23/190033523.db2.gz VOJHELKVEYCYAU-GFCCVEGCSA-N 0 1 259.313 1.082 40 0 CDABMN CCC(C)(C)NC(=O)[C@H](C)N1CCC(O)(COC)CC1 ZINC000330488243 376159114 /nfs/dbraw/zinc/15/91/14/376159114.db2.gz JFCVACGWKQBALA-LBPRGKRZSA-N 0 1 286.416 1.153 40 0 CDABMN CCC(C)(C)NC(=O)[C@@H](C)N1CCC(O)(COC)CC1 ZINC000330488242 376159554 /nfs/dbraw/zinc/15/95/54/376159554.db2.gz JFCVACGWKQBALA-GFCCVEGCSA-N 0 1 286.416 1.153 40 0 CDABMN C[C@@H]1CC(C)(C)C[C@](CO)(NC(=O)CN(C)C)C1 ZINC000135278292 296286166 /nfs/dbraw/zinc/28/61/66/296286166.db2.gz BHEZIRZWZCRQBZ-BXUZGUMPSA-N 0 1 256.390 1.242 40 0 CDABMN CN(C)C(=O)[C@@]1(C)CN(CCc2ccccc2)CCO1 ZINC000072379286 390628166 /nfs/dbraw/zinc/62/81/66/390628166.db2.gz YWSWLULBZMRJND-MRXNPFEDSA-N 0 1 276.380 1.408 40 0 CDABMN CN(C)c1ncc(NS(=O)(=O)c2cccc(F)c2)cn1 ZINC000133991560 391937237 /nfs/dbraw/zinc/93/72/37/391937237.db2.gz JNPYQIVKYDUADT-UHFFFAOYSA-N 0 1 296.327 1.483 40 0 CDABMN O=C1CC[C@@H](c2n[nH]c(=S)n2-c2ccccc2)N1 ZINC000008436421 170336528 /nfs/dbraw/zinc/33/65/28/170336528.db2.gz UVZGIPRWEXCZEW-VIFPVBQESA-N 0 1 260.322 1.881 40 0 CDABMN O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[NH2+]C[C@H]1c1cccc(F)c1 ZINC000656853065 413733985 /nfs/dbraw/zinc/73/39/85/413733985.db2.gz QCQOMDVBYLTPFN-UPJWGTAASA-N 0 1 292.310 1.019 40 0 CDABMN CN(C)C(=O)Cc1ccccc1CN1CCN(C)CC1 ZINC000045221479 175330877 /nfs/dbraw/zinc/33/08/77/175330877.db2.gz FBUDEZFBYALWHB-UHFFFAOYSA-N 0 1 275.396 1.065 40 0 CDABMN C[C@@H]1OC(=O)[C@@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O ZINC000016036788 278050894 /nfs/dbraw/zinc/05/08/94/278050894.db2.gz MPEJFJFZVUSBET-IRKCQTEASA-N 0 1 273.332 1.281 40 0 CDABMN CCOC(=O)C1=C(c2cccc(O)c2)NC(S)N=C1C ZINC001560404590 960942640 /nfs/dbraw/zinc/94/26/40/960942640.db2.gz NKKQKQVMKUGQGF-UHFFFAOYSA-N 0 1 291.352 1.998 40 0 CDABMN CCc1nc([C@H](N)c2ccc(OC)c(OC)c2)n[nH]1 ZINC000095533872 185007019 /nfs/dbraw/zinc/00/70/19/185007019.db2.gz LXFKFCJVLATGLP-GFCCVEGCSA-N 0 1 262.313 1.432 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccco1 ZINC000096056485 185077390 /nfs/dbraw/zinc/07/73/90/185077390.db2.gz XGBLIKRZMDZFKO-ZIAGYGMSSA-N 0 1 278.352 1.491 40 0 CDABMN COC[C@H]1Cc2c(ncn2C)CN1Cc1cc(C)[nH]n1 ZINC000585094555 342211219 /nfs/dbraw/zinc/21/12/19/342211219.db2.gz AXPFHRLKEITYOB-GFCCVEGCSA-N 0 1 275.356 1.025 40 0 CDABMN CN1C[C@H](CO)CC12CN(C(=O)c1ccc(Cl)cc1)C2 ZINC000585093730 342211395 /nfs/dbraw/zinc/21/13/95/342211395.db2.gz ATSHEWOGIFPEII-LLVKDONJSA-N 0 1 294.782 1.479 40 0 CDABMN CCOC(=O)C1CCN(CC[C@@H](O)C(F)(F)F)CC1 ZINC000000152365 355891646 /nfs/dbraw/zinc/89/16/46/355891646.db2.gz YBEWSDMAHZCIDN-SNVBAGLBSA-N 0 1 283.290 1.575 40 0 CDABMN Cc1ccn(CCNC(=O)c2nc3ccc(F)cc3[nH]2)n1 ZINC000012146856 356288853 /nfs/dbraw/zinc/28/88/53/356288853.db2.gz GSYOKAJMZAQUMG-UHFFFAOYSA-N 0 1 287.298 1.637 40 0 CDABMN COc1cc2[nH+]c(C)n(CC(=O)[O-])c2cc1OC ZINC000013483717 356347111 /nfs/dbraw/zinc/34/71/11/356347111.db2.gz NICQBDHJLPNZII-UHFFFAOYSA-N 0 1 250.254 1.447 40 0 CDABMN CN1CCC[C@H](NC(=O)c2ccc(Cn3cccn3)cc2)C1 ZINC000019588528 356492539 /nfs/dbraw/zinc/49/25/39/356492539.db2.gz VDLFJRDBVJXOMF-INIZCTEOSA-N 0 1 298.390 1.755 40 0 CDABMN CN1CCC[C@H](NC(=O)c2ccccc2Cn2cccn2)C1 ZINC000019588532 356492543 /nfs/dbraw/zinc/49/25/43/356492543.db2.gz DTGKKUWJBIJIJO-HNNXBMFYSA-N 0 1 298.390 1.755 40 0 CDABMN Cn1nccc1CN1CC[C@@H](C(=O)NC2CCCC2)C1 ZINC000019747717 356499195 /nfs/dbraw/zinc/49/91/95/356499195.db2.gz IXLJBQOHRCXNJD-GFCCVEGCSA-N 0 1 276.384 1.301 40 0 CDABMN CCN(C(=O)CN)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000079404184 356989856 /nfs/dbraw/zinc/98/98/56/356989856.db2.gz SLSGVCNCZMADIW-AWEZNQCLSA-N 0 1 261.369 1.068 40 0 CDABMN CN(C[C@@H]1CCCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410490 356992304 /nfs/dbraw/zinc/99/23/04/356992304.db2.gz GFERXXSYHKMYON-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN Cc1ccc(CS(=O)(=O)NC2CCN(C)CC2)cc1 ZINC000074861080 357928828 /nfs/dbraw/zinc/92/88/28/357928828.db2.gz MBJZCYVKKDINRN-UHFFFAOYSA-N 0 1 282.409 1.509 40 0 CDABMN CCN1CC[C@@]2(CC(C(=O)Nc3cccnc3)=NO2)C1 ZINC000096226041 358722924 /nfs/dbraw/zinc/72/29/24/358722924.db2.gz NMBPKAVAUFBHMP-CQSZACIVSA-N 0 1 274.324 1.261 40 0 CDABMN C[N@H+]1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cnccc3[nH]2)C1 ZINC000514288902 360125304 /nfs/dbraw/zinc/12/53/04/360125304.db2.gz GTUKAEUSGAZVPZ-QWRGUYRKSA-N 0 1 288.351 1.543 40 0 biogenic,in-vitro CDABMN C[N@@H+]1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3ccncc3[nH]2)C1 ZINC000514288902 360125307 /nfs/dbraw/zinc/12/53/07/360125307.db2.gz GTUKAEUSGAZVPZ-QWRGUYRKSA-N 0 1 288.351 1.543 40 0 biogenic,in-vitro CDABMN C[N@H+]1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3ccncc3[nH]2)C1 ZINC000514288902 360125315 /nfs/dbraw/zinc/12/53/15/360125315.db2.gz GTUKAEUSGAZVPZ-QWRGUYRKSA-N 0 1 288.351 1.543 40 0 biogenic,in-vitro CDABMN C[N@@H+]1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cc[nH]cc-3n2)C1 ZINC000514288902 360125321 /nfs/dbraw/zinc/12/53/21/360125321.db2.gz GTUKAEUSGAZVPZ-QWRGUYRKSA-N 0 1 288.351 1.543 40 0 biogenic,in-vitro CDABMN C[N@H+]1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cc[nH]cc-3n2)C1 ZINC000514288902 360125327 /nfs/dbraw/zinc/12/53/27/360125327.db2.gz GTUKAEUSGAZVPZ-QWRGUYRKSA-N 0 1 288.351 1.543 40 0 biogenic,in-vitro CDABMN CCC(=O)Nc1ccc(N2CCN(C)CC2)c(N)c1 ZINC000226262893 360417789 /nfs/dbraw/zinc/41/77/89/360417789.db2.gz DJCXTVSKDYNFFB-UHFFFAOYSA-N 0 1 262.357 1.369 40 0 CDABMN O=C(NC[C@@H]1CCCO1)NC(=O)C(Cl)(Cl)Cl ZINC000028251777 375220693 /nfs/dbraw/zinc/22/06/93/375220693.db2.gz LNABCNQGZRJLAM-YFKPBYRVSA-N 0 1 289.546 1.361 40 0 CDABMN C[C@@]1(C(=O)N(Cc2ccccc2)CC2CC2)CNCCO1 ZINC000257317415 190032533 /nfs/dbraw/zinc/03/25/33/190032533.db2.gz VJQWOBGZKFTWHS-KRWDZBQOSA-N 0 1 288.391 1.804 40 0 CDABMN CC(=O)N1CCO[C@]2(CCCN(Cc3ccoc3)C2)C1 ZINC000063527673 378303869 /nfs/dbraw/zinc/30/38/69/378303869.db2.gz XUWDIHJQHQLMQA-HNNXBMFYSA-N 0 1 278.352 1.493 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@@H]2CN(CCc3ccccc3)C[C@H]1O2 ZINC000096252821 256835857 /nfs/dbraw/zinc/83/58/57/256835857.db2.gz RPVOCOKYQDFUOW-OWCLPIDISA-N 0 1 288.391 1.407 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1ccc(Br)cc1 ZINC000054370252 390485212 /nfs/dbraw/zinc/48/52/12/390485212.db2.gz IZZXIONWUVDTTH-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN CCOC(=O)c1[nH]nc(OCCOC)c1Br ZINC000096510768 390530708 /nfs/dbraw/zinc/53/07/08/390530708.db2.gz AMCFEIWRMAFVLI-UHFFFAOYSA-N 0 1 293.117 1.374 40 0 CDABMN COC[C@@H](O)CN[C@@H](C)c1nc2ccccc2n1C ZINC000071269710 392015629 /nfs/dbraw/zinc/01/56/29/392015629.db2.gz COOAHGPBGVYKLJ-QWRGUYRKSA-N 0 1 263.341 1.231 40 0 CDABMN Cc1cc(C)nc([C@H]2CCN(Cc3cnn(C)c3)C2)n1 ZINC000072369724 176383878 /nfs/dbraw/zinc/38/38/78/176383878.db2.gz DJBQCHLLMLJBCP-AWEZNQCLSA-N 0 1 271.368 1.816 40 0 CDABMN COC[C@@H]1CN(Cc2cccnc2)CCN(C(C)=O)C1 ZINC000072343690 277254441 /nfs/dbraw/zinc/25/44/41/277254441.db2.gz NWDDOVJCBCFEEW-OAHLLOKOSA-N 0 1 277.368 1.008 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1nccc2ccccc21 ZINC000054369281 278837911 /nfs/dbraw/zinc/83/79/11/278837911.db2.gz QQXWEBHQSRQBPV-LLVKDONJSA-N 0 1 255.321 1.669 40 0 CDABMN C[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cc[nH]n3)[nH]c2c1 ZINC000100378342 290325971 /nfs/dbraw/zinc/32/59/71/290325971.db2.gz FDWDHUONLKCDBV-QMMMGPOBSA-N 0 1 294.318 1.813 40 0 in-man CDABMN COc1ccc([C@@H](CN)[N@@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000035622861 295212825 /nfs/dbraw/zinc/21/28/25/295212825.db2.gz RWYGQCFWBARQPA-WCQYABFASA-N 0 1 264.325 1.102 40 0 CDABMN COc1ccc([C@@H](CN)[N@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000035622861 295212827 /nfs/dbraw/zinc/21/28/27/295212827.db2.gz RWYGQCFWBARQPA-WCQYABFASA-N 0 1 264.325 1.102 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccnc2)O1 ZINC000096057474 185077751 /nfs/dbraw/zinc/07/77/51/185077751.db2.gz GLBZFVWSHDPSHY-RBSFLKMASA-N 0 1 289.379 1.292 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 ZINC000096057474 185077753 /nfs/dbraw/zinc/07/77/53/185077753.db2.gz GLBZFVWSHDPSHY-RBSFLKMASA-N 0 1 289.379 1.292 40 0 CDABMN Cn1nnc2c1[C@@H](COCC1CC1)CN(CC1CC1)C2 ZINC000096060720 185082569 /nfs/dbraw/zinc/08/25/69/185082569.db2.gz BJCIWIXYGGYKOH-CYBMUJFWSA-N 0 1 276.384 1.551 40 0 CDABMN C[C@]1(C(=O)N2CCC3(C2)CCCCC3)CNCCO1 ZINC000585182314 342232729 /nfs/dbraw/zinc/23/27/29/342232729.db2.gz UWLLQUFLARPLDJ-CQSZACIVSA-N 0 1 266.385 1.548 40 0 CDABMN c1cnc(NC[C@@H]2CCC3(CN(CC4CC4)C3)OC2)nc1 ZINC000253592546 362440864 /nfs/dbraw/zinc/44/08/64/362440864.db2.gz WXWQWLFJFGQSJB-AWEZNQCLSA-N 0 1 288.395 1.780 40 0 CDABMN CN(C(=O)OCc1ccccc1)[C@H]1CCCN(CCO)C1 ZINC000079410960 356993110 /nfs/dbraw/zinc/99/31/10/356993110.db2.gz DOHVETKXYNZRRL-HNNXBMFYSA-N 0 1 292.379 1.712 40 0 CDABMN O=CN1CCNC[C@@H]1c1ccc(Br)cc1 ZINC000089212481 358051380 /nfs/dbraw/zinc/05/13/80/358051380.db2.gz NOIYSRSUNGFIKY-LLVKDONJSA-N 0 1 269.142 1.552 40 0 CDABMN C[C@@H]1CCC[N@H+](Cc2cc(C(N)=O)cs2)[C@H]1C(=O)[O-] ZINC000263044856 359217946 /nfs/dbraw/zinc/21/79/46/359217946.db2.gz JNUXPYORQGHCAK-LDYMZIIASA-N 0 1 282.365 1.532 40 0 CDABMN C[C@@H]1CCC[N@@H+](Cc2cc(C(N)=O)cs2)[C@H]1C(=O)[O-] ZINC000263044856 359217950 /nfs/dbraw/zinc/21/79/50/359217950.db2.gz JNUXPYORQGHCAK-LDYMZIIASA-N 0 1 282.365 1.532 40 0 CDABMN Cc1nnc(SCCNC(=O)c2cccs2)[nH]1 ZINC000222954945 359387452 /nfs/dbraw/zinc/38/74/52/359387452.db2.gz CLJFUMRIZADCIP-UHFFFAOYSA-N 0 1 268.367 1.697 40 0 CDABMN CC[N@@H+]1CCC[C@H]1CNCc1cccc(OCC(=O)[O-])c1 ZINC000062718606 374168561 /nfs/dbraw/zinc/16/85/61/374168561.db2.gz YZQZMRDOSMCZLQ-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@H]1CNCc1cccc(OCC(=O)[O-])c1 ZINC000062718606 374168564 /nfs/dbraw/zinc/16/85/64/374168564.db2.gz YZQZMRDOSMCZLQ-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN Nc1cc(CC[C@H]2CN(c3cnccn3)CCO2)ccn1 ZINC000257320804 374421582 /nfs/dbraw/zinc/42/15/82/374421582.db2.gz VYSYCQUXKRRWPK-ZDUSSCGKSA-N 0 1 285.351 1.292 40 0 CDABMN COc1cc(CNCc2ccnn2CCF)ccc1O ZINC000256052044 190004013 /nfs/dbraw/zinc/00/40/13/190004013.db2.gz LRQDOUVFVPOWQL-UHFFFAOYSA-N 0 1 279.315 1.857 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257240793 190018592 /nfs/dbraw/zinc/01/85/92/190018592.db2.gz HVFUUWHIYJAEMJ-LBPRGKRZSA-N 0 1 285.351 1.603 40 0 CDABMN COc1ccccc1NC(=O)[C@@H]1CNCc2cn(C)nc21 ZINC000257261570 190022710 /nfs/dbraw/zinc/02/27/10/190022710.db2.gz LHXOOTRXGVDWJJ-LLVKDONJSA-N 0 1 286.335 1.254 40 0 CDABMN Cc1ccn(CCC(=O)N2CCNC[C@H]2c2ccccc2)n1 ZINC000257274335 190024980 /nfs/dbraw/zinc/02/49/80/190024980.db2.gz NKOFFLJPVCJEFW-INIZCTEOSA-N 0 1 298.390 1.755 40 0 CDABMN Cn1nccc1C(=O)N1CCNC[C@H]1c1ccccc1 ZINC000257293191 190028418 /nfs/dbraw/zinc/02/84/18/190028418.db2.gz QOMNPORDISITQB-AWEZNQCLSA-N 0 1 270.336 1.207 40 0 CDABMN Cc1cc(C[C@@H](C)NCc2cn(C(C)(C)C)nn2)n[nH]1 ZINC000191360060 378025283 /nfs/dbraw/zinc/02/52/83/378025283.db2.gz XWIPBEPZLWXVSQ-SNVBAGLBSA-N 0 1 276.388 1.785 40 0 CDABMN Cc1cc(C[C@@H](C)NCc2cn(C(C)(C)C)nn2)[nH]n1 ZINC000191360060 378025298 /nfs/dbraw/zinc/02/52/98/378025298.db2.gz XWIPBEPZLWXVSQ-SNVBAGLBSA-N 0 1 276.388 1.785 40 0 CDABMN NC1(c2nc(C[C@@H]3CCCO3)no2)CCCCC1 ZINC000041032789 379297783 /nfs/dbraw/zinc/29/77/83/379297783.db2.gz IIBNWHLXVJRGCY-JTQLQIEISA-N 0 1 251.330 1.909 40 0 CDABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2cnc3ccccn23)C1 ZINC000006740861 170236853 /nfs/dbraw/zinc/23/68/53/170236853.db2.gz BBFZPLAHHCALCA-LLVKDONJSA-N 0 1 259.309 1.631 40 0 CDABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cnc2ccccn12 ZINC000006740859 170237074 /nfs/dbraw/zinc/23/70/74/170237074.db2.gz NUBUYUBVXKQILO-LBPRGKRZSA-N 0 1 259.309 1.773 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)N2CCC[C@@H](C)C2)CC1 ZINC000022585899 171393140 /nfs/dbraw/zinc/39/31/40/171393140.db2.gz IOZKOQRPGKNAOG-KGLIPLIRSA-N 0 1 267.417 1.271 40 0 CDABMN COCC(=O)N1CC[C@H](c2nc3ccc(C)cc3[nH]2)C1 ZINC000035442854 172203116 /nfs/dbraw/zinc/20/31/16/172203116.db2.gz NDJRHSFEXVYHIW-NSHDSACASA-N 0 1 273.336 1.834 40 0 biogenic,in-vitro CDABMN Cc1nc(CCC(=O)[O-])cc([C@@H]2CCC[N@H+](C)C2)n1 ZINC000072344337 176373326 /nfs/dbraw/zinc/37/33/26/176373326.db2.gz WDTACPUVPYBARC-LLVKDONJSA-N 0 1 263.341 1.611 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(S(=O)(=O)c2cccnc2)C1 ZINC000072386068 176391185 /nfs/dbraw/zinc/39/11/85/176391185.db2.gz JTMSWJOAYWTNGT-LLVKDONJSA-N 0 1 292.364 1.291 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@@H]1C[N@@H+](CC(=O)[O-])C1CC1 ZINC000083318401 260188966 /nfs/dbraw/zinc/18/89/66/260188966.db2.gz CBAFAGGISZYALE-GFCCVEGCSA-N 0 1 298.383 1.935 40 0 CDABMN CN(C)[C@H]1COC[C@H]1Oc1ncccc1Br ZINC000585654010 1160096248 /nfs/dbraw/zinc/09/62/48/1160096248.db2.gz BHZBUVSKYSLXFF-VHSXEESVSA-N 0 1 287.157 1.552 40 0 CDABMN COc1ccc(CN2C[C@@H]3[C@H](C2)OCCN3C(C)C)cc1 ZINC000096054280 185076493 /nfs/dbraw/zinc/07/64/93/185076493.db2.gz HYBXIXPQBOMGOS-SJORKVTESA-N 0 1 290.407 1.989 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccs2)O1 ZINC000096057526 185077272 /nfs/dbraw/zinc/07/72/72/185077272.db2.gz TXGBUXVFABUKEA-JHJVBQTASA-N 0 1 280.393 1.616 40 0 CDABMN C[C@H]1c2ncc(COCC(=O)N3CCCC3)n2CCN1C ZINC000096109815 185100187 /nfs/dbraw/zinc/10/01/87/185100187.db2.gz OWKBJCIEDUOZQE-LBPRGKRZSA-N 0 1 292.383 1.029 40 0 CDABMN CNC(=O)C[C@@H]1CN(CC2CCCC2)Cc2ccnn21 ZINC000585112115 342213369 /nfs/dbraw/zinc/21/33/69/342213369.db2.gz LOCLQGDQFIVLDR-CQSZACIVSA-N 0 1 276.384 1.566 40 0 CDABMN CO[C@]1(COc2ccc(C)cc2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585275052 342256059 /nfs/dbraw/zinc/25/60/59/342256059.db2.gz UXVFQNVTSPJEIZ-MRXNPFEDSA-N 0 1 293.363 1.939 40 0 CDABMN C[C@H](CCc1cccc(F)c1)N1CCO[C@H](CO)C1 ZINC000221363674 342301844 /nfs/dbraw/zinc/30/18/44/342301844.db2.gz KCTJGCIJPLHBAV-DOMZBBRYSA-N 0 1 267.344 1.840 40 0 CDABMN COc1ccc(NC(=O)NCCc2nc[nH]n2)cc1 ZINC000080589283 362203076 /nfs/dbraw/zinc/20/30/76/362203076.db2.gz PJBSCGFMOIOMOU-UHFFFAOYSA-N 0 1 261.285 1.178 40 0 CDABMN O=C([O-])C[N@@H+](C1CC1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393433 356990135 /nfs/dbraw/zinc/99/01/35/356990135.db2.gz UAKLPACEACOJDQ-HNNXBMFYSA-N 0 1 274.364 1.810 40 0 CDABMN COC[C@H]1NCCc2cnn(CC3CCOCC3)c21 ZINC000306134416 357253867 /nfs/dbraw/zinc/25/38/67/357253867.db2.gz NMSIVUGHBABGGM-CYBMUJFWSA-N 0 1 265.357 1.143 40 0 CDABMN CN(C)[C@@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCCO[C@H]12 ZINC000096185769 358713721 /nfs/dbraw/zinc/71/37/21/358713721.db2.gz MBCWXUVGZSTPDH-NFAWXSAZSA-N 0 1 294.420 1.611 40 0 CDABMN CNC(=O)C1=NO[C@]2(CCN(Cc3ccccc3)C2)C1 ZINC000096225426 358722895 /nfs/dbraw/zinc/72/28/95/358722895.db2.gz SZNRASBBMYXIQC-OAHLLOKOSA-N 0 1 273.336 1.153 40 0 CDABMN O=C([O-])C[N@H+]1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@H]21 ZINC000096250538 358726588 /nfs/dbraw/zinc/72/65/88/358726588.db2.gz UFRMFDNUJHZTEV-YNEHKIRRSA-N 0 1 292.335 1.024 40 0 CDABMN O=C([C@H]1CCCCN1C[C@@H]1CO1)N1CCCCC1 ZINC000095097825 366523258 /nfs/dbraw/zinc/52/32/58/366523258.db2.gz WVWZEJFUJALBRB-CHWSQXEVSA-N 0 1 252.358 1.252 40 0 CDABMN CCS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019851965 359470905 /nfs/dbraw/zinc/47/09/05/359470905.db2.gz YEUSQQDGKPZLMN-HZSPNIEDSA-N 0 1 284.425 1.166 40 0 CDABMN Cc1cc([O-])c2n(cn[n+]2Cc2c(F)cccc2Cl)n1 ZINC000408977758 363776345 /nfs/dbraw/zinc/77/63/45/363776345.db2.gz XJMSWEWUWVXAEY-UHFFFAOYSA-O 0 1 293.709 1.459 40 0 CDABMN CCn1c(=O)[nH]nc1S(=O)(=O)CCCc1ccccc1 ZINC000170926494 373390309 /nfs/dbraw/zinc/39/03/09/373390309.db2.gz BCZHSSGALNPEPL-UHFFFAOYSA-N 0 1 295.364 1.410 40 0 CDABMN CCCS(=O)(=O)N1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000054991963 373763112 /nfs/dbraw/zinc/76/31/12/373763112.db2.gz DCZUBCJPWUAHBS-MJBXVCDLSA-N 0 1 286.441 1.532 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H](OCCCc2ccccc2)C1 ZINC000225454563 374431105 /nfs/dbraw/zinc/43/11/05/374431105.db2.gz MGRGXDURINRTFJ-AWEZNQCLSA-N 0 1 263.337 1.795 40 0 CDABMN Cc1nc2c(ncnc2Nc2c(C)nn(C)c2C)[nH]1 ZINC000057279833 375409310 /nfs/dbraw/zinc/40/93/10/375409310.db2.gz ZKAIEHGRSALQOR-UHFFFAOYSA-N 0 1 257.301 1.755 40 0 CDABMN Cc1c(CNCc2cnn(C)c2)cnn1CC(F)F ZINC000256050603 190003087 /nfs/dbraw/zinc/00/30/87/190003087.db2.gz FRXOMIMSLGPSLR-UHFFFAOYSA-N 0 1 269.299 1.480 40 0 CDABMN Cc1cnn(CC(=O)N2CCC[C@H](c3[nH]ncc3C)C2)c1 ZINC000257227753 190015721 /nfs/dbraw/zinc/01/57/21/190015721.db2.gz FQSSCOKVKSOFEH-ZDUSSCGKSA-N 0 1 287.367 1.629 40 0 CDABMN COC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218004753 375775910 /nfs/dbraw/zinc/77/59/10/375775910.db2.gz XMBNVDRJNGNVCA-MNOVXSKESA-N 0 1 275.757 1.230 40 0 CDABMN CCCn1cc(CN2CCOC[C@@H]2c2[nH]ncc2C)cn1 ZINC000257291658 190027880 /nfs/dbraw/zinc/02/78/80/190027880.db2.gz QIAZZWSGEKDKQX-CQSZACIVSA-N 0 1 289.383 1.898 40 0 CDABMN Cc1cc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)ncn1 ZINC000257341750 190036784 /nfs/dbraw/zinc/03/67/84/190036784.db2.gz ZLVCGYCYUCQPNX-ZDUSSCGKSA-N 0 1 287.367 1.199 40 0 CDABMN COCCC(=O)N1CCNC[C@@H]1c1ccc(OC)cc1 ZINC000257255439 284845730 /nfs/dbraw/zinc/84/57/30/284845730.db2.gz KHMBUQZIZQVSFZ-CQSZACIVSA-N 0 1 278.352 1.205 40 0 CDABMN COCCNC(=O)c1c[nH]c2c(C)cccc2c1=O ZINC000012498540 391139947 /nfs/dbraw/zinc/13/99/47/391139947.db2.gz HYKRCKZOIQQFDU-UHFFFAOYSA-N 0 1 260.293 1.625 40 0 CDABMN COc1ccc([C@@H]2c3c(C)[nH]nc3C(=O)N2C)cc1OC ZINC000004909103 286366005 /nfs/dbraw/zinc/36/60/05/286366005.db2.gz XTNAKILWJLLZME-CQSZACIVSA-N 0 1 287.319 1.910 40 0 CDABMN CNc1cc(CN(C)C)nc([C@H]2CCCCN2C(C)=O)n1 ZINC000072352016 176374537 /nfs/dbraw/zinc/37/45/37/176374537.db2.gz HOCPBCICCGNOMT-CYBMUJFWSA-N 0 1 291.399 1.653 40 0 CDABMN CN(C)C(=O)CN1CCC(Cc2nccs2)CC1 ZINC000072357211 176376433 /nfs/dbraw/zinc/37/64/33/176376433.db2.gz LIUAZOBKBXKRLQ-UHFFFAOYSA-N 0 1 267.398 1.486 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccccn1 ZINC000072388609 176393126 /nfs/dbraw/zinc/39/31/26/176393126.db2.gz QPLUFXLIMCXQBW-LBPRGKRZSA-N 0 1 299.334 1.142 40 0 CDABMN CCS(=O)(=O)c1sc2[nH]nc(N)c2c1C1CC1 ZINC000096532224 265371716 /nfs/dbraw/zinc/37/17/16/265371716.db2.gz SVAFDGXKFFHECE-UHFFFAOYSA-N 0 1 271.367 1.878 40 0 CDABMN O=C1N[C@@H]2CCCC[C@H]2NC1=C([O-])c1ccccc1 ZINC000016989808 342536437 /nfs/dbraw/zinc/53/64/37/342536437.db2.gz RXMIBZMRERTJDQ-JHJVBQTASA-N 0 1 258.321 1.269 40 0 CDABMN O=C1N[C@@H]2CCCC[C@H]2NC1=C(O)c1ccccc1 ZINC000016989808 342536438 /nfs/dbraw/zinc/53/64/38/342536438.db2.gz RXMIBZMRERTJDQ-JHJVBQTASA-N 0 1 258.321 1.269 40 0 CDABMN CCO[C@H]1C[N@@H+](Cc2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000096057437 185077178 /nfs/dbraw/zinc/07/71/78/185077178.db2.gz VDORPZZEOFCLNV-ILXRZTDVSA-N 0 1 262.353 1.850 40 0 CDABMN CCO[C@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000096057437 185077179 /nfs/dbraw/zinc/07/71/79/185077179.db2.gz VDORPZZEOFCLNV-ILXRZTDVSA-N 0 1 262.353 1.850 40 0 CDABMN CN(C)C(=O)c1[nH]nc2c1CN(Cc1ccoc1)C2 ZINC000096066691 185083654 /nfs/dbraw/zinc/08/36/54/185083654.db2.gz AUYZTLXSYSAOBF-UHFFFAOYSA-N 0 1 260.297 1.220 40 0 CDABMN c1cc2n(n1)CC[C@@H](COc1ncccn1)N(CC1CC1)C2 ZINC000585096915 342211788 /nfs/dbraw/zinc/21/17/88/342211788.db2.gz FNSBCWPPVVGCMB-HNNXBMFYSA-N 0 1 299.378 1.736 40 0 CDABMN C[C@@H](CC(=O)[O-])[NH+]1CCN(CC(F)(F)F)CC1 ZINC000061941654 362953060 /nfs/dbraw/zinc/95/30/60/362953060.db2.gz OOIFWLBNSADGHP-QMMMGPOBSA-N 0 1 254.252 1.030 40 0 CDABMN COC(=O)[C@@H](Sc1c[nH]nn1)c1ccccc1F ZINC000155960460 188237016 /nfs/dbraw/zinc/23/70/16/188237016.db2.gz WXIOHXZFGAKJTJ-JTQLQIEISA-N 0 1 267.285 1.950 40 0 CDABMN C[C@@H](CNC(=O)c1[nH]nc2c1C[C@@H](C)CC2)n1cncn1 ZINC000012146905 356289258 /nfs/dbraw/zinc/28/92/58/356289258.db2.gz HOIGCRNUCIBFHY-UWVGGRQHSA-N 0 1 288.355 1.117 40 0 CDABMN CN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000014252169 356381989 /nfs/dbraw/zinc/38/19/89/356381989.db2.gz YDTWWPNEGWNGPK-UHFFFAOYSA-N 0 1 272.345 1.198 40 0 CDABMN Cc1ccnn1CCNC(=O)c1[nH]nc2c1CCCCC2 ZINC000019238517 356477746 /nfs/dbraw/zinc/47/77/46/356477746.db2.gz LALAJADNOLCZCF-UHFFFAOYSA-N 0 1 287.367 1.614 40 0 CDABMN CCN(Cc1ccccc1)C[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079416081 356995180 /nfs/dbraw/zinc/99/51/80/356995180.db2.gz QRRIBLGLNWNCID-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN CCN(Cc1ccccc1)C[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079416081 356995184 /nfs/dbraw/zinc/99/51/84/356995184.db2.gz QRRIBLGLNWNCID-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN CN(Cc1ccccc1)C[C@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079415980 356995427 /nfs/dbraw/zinc/99/54/27/356995427.db2.gz SZKCJCGNGYYBTG-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN C[C@@H]1CN(C(=O)c2cccc(Br)c2)CCN1 ZINC000067799778 357627659 /nfs/dbraw/zinc/62/76/59/357627659.db2.gz HXZLEGAJVQBZKA-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN CC[C@@H](c1nnnn1CCC(C)C)N1CCN(CC)CC1 ZINC000019500636 358097169 /nfs/dbraw/zinc/09/71/69/358097169.db2.gz PGSZBXKXPCNXDP-AWEZNQCLSA-N 0 1 294.447 1.808 40 0 CDABMN c1coc(CN2CCc3ncc(Cn4cncn4)n3CC2)c1 ZINC000096196979 358715859 /nfs/dbraw/zinc/71/58/59/358715859.db2.gz ZDFONVFMDINQLC-UHFFFAOYSA-N 0 1 298.350 1.174 40 0 CDABMN COc1ncnc2c1CCN(Cc1ccoc1)CC2 ZINC000096255556 358728880 /nfs/dbraw/zinc/72/88/80/358728880.db2.gz XNLCVNPFICMGBJ-UHFFFAOYSA-N 0 1 259.309 1.679 40 0 CDABMN O=C([O-])[C@H]1C[NH2+][C@H](c2cc3c(cc2Cl)OCO3)S1 ZINC000408976486 295988747 /nfs/dbraw/zinc/98/87/47/295988747.db2.gz FSXLKURSWFYHNN-ZJUUUORDSA-N 0 1 287.724 1.857 40 0 CDABMN CC(C)OC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000225439297 359589753 /nfs/dbraw/zinc/58/97/53/359589753.db2.gz QZNFPYHFZWWVFB-UHFFFAOYSA-N 0 1 277.368 1.586 40 0 CDABMN COC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H](C)Cc1ccccc1 ZINC000132311612 361220633 /nfs/dbraw/zinc/22/06/33/361220633.db2.gz KKEDREBDTMFYQW-CFVMTHIKSA-N 0 1 277.364 1.473 40 0 CDABMN Cc1nc(N2CCN(C)CC2)[nH]c(=O)c1CC(C)C ZINC000008019870 364896901 /nfs/dbraw/zinc/89/69/01/364896901.db2.gz FWRGMLAUZQTVOE-UHFFFAOYSA-N 0 1 264.373 1.029 40 0 CDABMN CS(=O)(=O)CCN1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000076107902 366983938 /nfs/dbraw/zinc/98/39/38/366983938.db2.gz UHLAUJUTUFGHET-GJZGRUSLSA-N 0 1 297.420 1.619 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392316 372359101 /nfs/dbraw/zinc/35/91/01/372359101.db2.gz CMENBIYWCPCIQK-VIFPVBQESA-N 0 1 258.318 1.012 40 0 CDABMN CCCN(CC(=O)OCC)C(=O)c1cccc2n[nH]cc21 ZINC000079050491 374764583 /nfs/dbraw/zinc/76/45/83/374764583.db2.gz MVZINTSKFDJFJV-UHFFFAOYSA-N 0 1 289.335 1.978 40 0 CDABMN Cc1[nH]c2ccc(NC(=O)[C@H]3CNCCO3)cc2c1C ZINC000257198085 190011105 /nfs/dbraw/zinc/01/11/05/190011105.db2.gz SEWMQUWAKCXPED-CQSZACIVSA-N 0 1 273.336 1.712 40 0 CDABMN Cc1cccc(C2(O)CCN([C@H]3COC[C@@H]3O)CC2)c1 ZINC000257206591 190011624 /nfs/dbraw/zinc/01/16/24/190011624.db2.gz BECXQANKSLAAJU-GJZGRUSLSA-N 0 1 277.364 1.038 40 0 CDABMN CCn1nc(C)c(CN2CC[C@H](O)[C@]3(CCCO3)C2)c1C ZINC000257334105 190035329 /nfs/dbraw/zinc/03/53/29/190035329.db2.gz YEORICXAJGKYNK-HOTGVXAUSA-N 0 1 293.411 1.636 40 0 CDABMN CC[C@H]([C@H](N)c1cccc(N)c1)S(=O)(=O)CC ZINC000096524948 390539609 /nfs/dbraw/zinc/53/96/09/390539609.db2.gz KHFGTRUQMISORT-VXGBXAGGSA-N 0 1 256.371 1.482 40 0 CDABMN CN1C(=O)c2ccc(F)cc2O[C@H]2C[N@@H+](C3CCC3)C[C@H]21 ZINC000514288581 390882285 /nfs/dbraw/zinc/88/22/85/390882285.db2.gz CWNHBTYVNWMCLU-HIFRSBDPSA-N 0 1 290.338 1.895 40 0 biogenic,in-vitro CDABMN CC(=O)N1CCN(C)C[C@H](COc2ccccc2)C1 ZINC000072374462 176385078 /nfs/dbraw/zinc/38/50/78/176385078.db2.gz PHYBICMTHJIBAE-AWEZNQCLSA-N 0 1 262.353 1.476 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1coc(C)n1 ZINC000072386302 176391313 /nfs/dbraw/zinc/39/13/13/176391313.db2.gz XSDRFLJPWJAOOB-LLVKDONJSA-N 0 1 260.297 1.992 40 0 CDABMN CCc1n[nH]c(C(=O)NCCn2nccc2C)c1C ZINC000072397995 176396181 /nfs/dbraw/zinc/39/61/81/176396181.db2.gz KQMLBZXNSUMMKL-UHFFFAOYSA-N 0 1 261.329 1.215 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000079392334 177475776 /nfs/dbraw/zinc/47/57/76/177475776.db2.gz JMNNRXCNTSMXBP-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN COC[C@H]1CN(CC2CCOCC2)Cc2ncn(C)c21 ZINC000096060201 277267316 /nfs/dbraw/zinc/26/73/16/277267316.db2.gz ZENHMLOKIIHUHE-CYBMUJFWSA-N 0 1 279.384 1.392 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ocnc1C ZINC000257253995 302329376 /nfs/dbraw/zinc/32/93/76/302329376.db2.gz KBDYDPWDRQGJIG-JTQLQIEISA-N 0 1 276.296 1.228 40 0 CDABMN COC(=O)C(N=Nc1cccc(Br)c1)C(C)=O ZINC000105250519 1174698860 /nfs/dbraw/zinc/69/88/60/1174698860.db2.gz CFERKBCHCNHHMI-GXDHUFHOSA-N 0 1 299.124 1.979 40 0 CDABMN CC(C)(C)c1nc(C(=O)Nc2c[nH]nn2)cs1 ZINC000935596026 732478806 /nfs/dbraw/zinc/47/88/06/732478806.db2.gz AZCGBLCJCLRGKA-UHFFFAOYSA-N 0 1 251.315 1.811 40 0 CDABMN CCN1OC2(CC1=O)CCN(Cc1ccccn1)CC2 ZINC001549166834 968052400 /nfs/dbraw/zinc/05/24/00/968052400.db2.gz JHNBEUVYKGCZPZ-UHFFFAOYSA-N 0 1 275.352 1.600 40 0 CDABMN COc1cccc([C@H](N)c2nnc(-c3ccncc3)[nH]2)c1 ZINC000095533502 185005696 /nfs/dbraw/zinc/00/56/96/185005696.db2.gz ZLYXGNCIGNAFBW-ZDUSSCGKSA-N 0 1 281.319 1.923 40 0 CDABMN O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccco2)C1 ZINC000096057653 185077354 /nfs/dbraw/zinc/07/73/54/185077354.db2.gz YBUPTUWPVJKNMP-NILFDRSVSA-N 0 1 290.363 1.538 40 0 CDABMN O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccco2)C1 ZINC000096057653 185077355 /nfs/dbraw/zinc/07/73/55/185077355.db2.gz YBUPTUWPVJKNMP-NILFDRSVSA-N 0 1 290.363 1.538 40 0 CDABMN c1cc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)co1 ZINC000096083015 185092211 /nfs/dbraw/zinc/09/22/11/185092211.db2.gz ZRPAXZASVUKNEN-NEPJUHHUSA-N 0 1 276.365 1.984 40 0 CDABMN c1cc2n(n1)CC[C@@H](COc1cnccn1)N(C1CCC1)C2 ZINC000585096678 342211831 /nfs/dbraw/zinc/21/18/31/342211831.db2.gz AATPPXUGCXZPKJ-HNNXBMFYSA-N 0 1 299.378 1.879 40 0 CDABMN CCCS(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019842800 356509587 /nfs/dbraw/zinc/50/95/87/356509587.db2.gz CYXYNMSOFRFXOP-ILXRZTDVSA-N 0 1 298.452 1.556 40 0 CDABMN CN(C[C@H]1CCCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410495 356992636 /nfs/dbraw/zinc/99/26/36/356992636.db2.gz GFERXXSYHKMYON-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN CCOC[C@H]1Cn2nccc2CN(C[C@H]2CCOC2)C1 ZINC000107210542 359017561 /nfs/dbraw/zinc/01/75/61/359017561.db2.gz ZJXQTGUVMVTQJR-ZIAGYGMSSA-N 0 1 279.384 1.388 40 0 CDABMN O=C([O-])[C@@H]1C[C@@H]2COC[C@H](C1)[N@H+]2Cc1ccccc1 ZINC000307471189 359919528 /nfs/dbraw/zinc/91/95/28/359919528.db2.gz WPABHQMOCMUFAA-ZSOGYDGISA-N 0 1 261.321 1.751 40 0 CDABMN CCOc1ccccc1OCCN(C)[C@@H]1CCN(C)C1=O ZINC000075752502 360359345 /nfs/dbraw/zinc/35/93/45/360359345.db2.gz NELSNTOHPHIZDE-CYBMUJFWSA-N 0 1 292.379 1.627 40 0 CDABMN CS(=O)(=O)N1CC[C@H](c2nc3ccc(F)cc3[nH]2)C1 ZINC000049168724 373981965 /nfs/dbraw/zinc/98/19/65/373981965.db2.gz VRPNZIBXISGVAQ-QMMMGPOBSA-N 0 1 283.328 1.451 40 0 biogenic,in-vitro CDABMN COc1cccc([C@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])c1OC ZINC000217667231 375699169 /nfs/dbraw/zinc/69/91/69/375699169.db2.gz HLOBQAHKUUHIKN-MNOVXSKESA-N 0 1 265.309 1.434 40 0 CDABMN Cc1c[nH]nc1C[C@@H]1CCCN(Cc2c[nH]cn2)C1 ZINC000257253013 190020926 /nfs/dbraw/zinc/02/09/26/190020926.db2.gz JXFZUYAFAUABJV-LBPRGKRZSA-N 0 1 259.357 1.896 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CCn2ccnc2)C1 ZINC000257286489 190026975 /nfs/dbraw/zinc/02/69/75/190026975.db2.gz PLTOJNFAWICIDL-LBPRGKRZSA-N 0 1 273.340 1.321 40 0 CDABMN C[C@@]1(C(N)=O)CN(Cc2ccc3ccccc3c2)CCO1 ZINC000257301049 190030279 /nfs/dbraw/zinc/03/02/79/190030279.db2.gz RWUBTDHAVONRSZ-KRWDZBQOSA-N 0 1 284.359 1.916 40 0 CDABMN CN(C)Cc1ccc([C@@H]2CCCN2S(C)(=O)=O)nc1 ZINC000257308406 190030910 /nfs/dbraw/zinc/03/09/10/190030910.db2.gz TWPMVYAEIPKIKL-ZDUSSCGKSA-N 0 1 283.397 1.240 40 0 CDABMN O=C([O-])[C@H]1CC[N@@H+](Cc2cn3cc(F)ccc3n2)C1 ZINC000096516208 390534621 /nfs/dbraw/zinc/53/46/21/390534621.db2.gz GPCIBWDSTXBAQO-VIFPVBQESA-N 0 1 263.272 1.380 40 0 CDABMN CNCc1nnc2ccc(-c3ccc(F)cc3)nn21 ZINC000096530162 390541760 /nfs/dbraw/zinc/54/17/60/390541760.db2.gz KQEXUENAOIAZBQ-UHFFFAOYSA-N 0 1 257.272 1.650 40 0 CDABMN CN1CCN(c2ccc([C@H]3CCCC[N@H+]3C)cn2)CC1 ZINC000072216537 390620833 /nfs/dbraw/zinc/62/08/33/390620833.db2.gz XRVZVLATRZIVIU-OAHLLOKOSA-N 0 1 274.412 1.990 40 0 CDABMN CNc1cc(Nc2nccc([C@@H]3CCCN3C)n2)ncn1 ZINC000072377382 390628201 /nfs/dbraw/zinc/62/82/01/390628201.db2.gz AHMXFBLIUWHOCG-NSHDSACASA-N 0 1 285.355 1.819 40 0 CDABMN CCn1nnc(C)c1CN1CCS[C@@H](C)CC1 ZINC000336208372 151360928 /nfs/dbraw/zinc/36/09/28/151360928.db2.gz FWVLFSNGELXIIL-JTQLQIEISA-N 0 1 254.403 1.934 40 0 CDABMN CC(c1cc(Cl)ccc1O)=C1C(=O)NC(=O)NC1=O ZINC000005454441 170100640 /nfs/dbraw/zinc/10/06/40/170100640.db2.gz KBXNSIUAEJOHNT-UHFFFAOYSA-N 0 1 280.667 1.185 40 0 CDABMN C[C@H](CNC(=O)c1[nH]nc2c1C[C@H](C)CC2)n1cncn1 ZINC000012146902 170471151 /nfs/dbraw/zinc/47/11/51/170471151.db2.gz HOIGCRNUCIBFHY-NXEZZACHSA-N 0 1 288.355 1.117 40 0 CDABMN Cc1cccc(Cl)c1NC[C@H](O)CN1CCN(C)CC1 ZINC000022451016 171387484 /nfs/dbraw/zinc/38/74/84/171387484.db2.gz PZMRXDNJCFAWEE-ZDUSSCGKSA-N 0 1 297.830 1.669 40 0 in-vitro CDABMN CCc1cc(CNC(=O)N[C@H](C)COCC(C)C)n[nH]1 ZINC000076954932 177134653 /nfs/dbraw/zinc/13/46/53/177134653.db2.gz OOTWTEBLFWNOEY-LLVKDONJSA-N 0 1 282.388 1.832 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccc(F)cc2)C1 ZINC000096057647 277014133 /nfs/dbraw/zinc/01/41/33/277014133.db2.gz BGFIHDWENVJPOR-NWANDNLSSA-N 0 1 292.354 1.551 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@@H](c2nn[nH]n2)C1 ZINC000034219002 277184641 /nfs/dbraw/zinc/18/46/41/277184641.db2.gz IJGIPCAPKVENLU-MRVPVSSYSA-N 0 1 253.306 1.314 40 0 CDABMN C[C@@H]1OC(=O)[C@@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@H]2O ZINC000035361461 279038938 /nfs/dbraw/zinc/03/89/38/279038938.db2.gz MPEJFJFZVUSBET-WNBCSMFUSA-N 0 1 273.332 1.281 40 0 CDABMN COc1c(NC(=O)c2c(O)cccc2F)c(C)nn1C ZINC000225398590 482830954 /nfs/dbraw/zinc/83/09/54/482830954.db2.gz MJUBVCARVBGZMK-UHFFFAOYSA-N 0 1 279.271 1.834 40 0 CDABMN O=C1CCCCCN1CCCNCc1ncc[nH]1 ZINC000067666685 526970419 /nfs/dbraw/zinc/97/04/19/526970419.db2.gz RPDKWUQRLYCMMZ-UHFFFAOYSA-N 0 1 250.346 1.292 40 0 CDABMN CCOc1ncnc2c1CCN(Cc1ccccn1)CC2 ZINC000096058761 185078921 /nfs/dbraw/zinc/07/89/21/185078921.db2.gz BLQJDQXOKZGIEE-UHFFFAOYSA-N 0 1 284.363 1.871 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnc(C)nc1 ZINC000257229078 362579437 /nfs/dbraw/zinc/57/94/37/362579437.db2.gz FWPOKVRBSIOHMU-LBPRGKRZSA-N 0 1 287.323 1.030 40 0 CDABMN Cn1cc(CN2C[C@@H]3[C@H](CC(=O)N4CCCC4)[C@@H]3C2)cn1 ZINC000107745891 186188709 /nfs/dbraw/zinc/18/87/09/186188709.db2.gz QBPNNHJTJSCCGH-QDMKHBRRSA-N 0 1 288.395 1.110 40 0 CDABMN CC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F ZINC000002028237 355958413 /nfs/dbraw/zinc/95/84/13/355958413.db2.gz ZFHNTQVDJNYPFS-JTQLQIEISA-N 0 1 259.227 1.865 40 0 CDABMN CC(=O)Nc1nc2nc[nH]c2c(OCc2ccccc2)n1 ZINC000013600890 356349715 /nfs/dbraw/zinc/34/97/15/356349715.db2.gz MHBWNOBMRPRKSD-UHFFFAOYSA-N 0 1 283.291 1.890 40 0 CDABMN CCN1CCN(c2nc(-c3ccccc3C)cc(=O)[nH]2)CC1 ZINC000012653009 366243249 /nfs/dbraw/zinc/24/32/49/366243249.db2.gz MIEBUWFUZHUIOJ-UHFFFAOYSA-N 0 1 298.390 1.887 40 0 CDABMN CCN(C[C@@H]1CCCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404216 356989448 /nfs/dbraw/zinc/98/94/48/356989448.db2.gz FGPBFSWYEDBUFL-INIZCTEOSA-N 0 1 289.423 1.848 40 0 CDABMN C[N@@H+](CC(=O)[O-])C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393365 356990122 /nfs/dbraw/zinc/99/01/22/356990122.db2.gz LFCSFILASHJVNC-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393365 356990123 /nfs/dbraw/zinc/99/01/23/356990123.db2.gz LFCSFILASHJVNC-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1 ZINC000096184260 358713864 /nfs/dbraw/zinc/71/38/64/358713864.db2.gz KDZCXDOYULAJTO-UONOGXRCSA-N 0 1 280.393 1.462 40 0 CDABMN CN(C)C(=O)C[C@@H]1C[C@H]2CN(Cc3ccoc3)C[C@H]2O1 ZINC000096207681 358720667 /nfs/dbraw/zinc/72/06/67/358720667.db2.gz XPDMWSVEVFCRGD-MELADBBJSA-N 0 1 278.352 1.347 40 0 CDABMN C[C@H](N)c1nnc2ccc(-c3ccc(F)cc3)nn21 ZINC000058021799 366460114 /nfs/dbraw/zinc/46/01/14/366460114.db2.gz GLSXSZSLXDXDIP-QMMMGPOBSA-N 0 1 257.272 1.950 40 0 CDABMN CN(Cc1nnc[nH]1)C(=O)c1cccc([C@H]2CCOC2)c1 ZINC000270666326 364699262 /nfs/dbraw/zinc/69/92/62/364699262.db2.gz PMYIECNYYWTUQF-ZDUSSCGKSA-N 0 1 286.335 1.581 40 0 CDABMN CC[C@@H]1CCCC[N@H+]1Cc1nn(C)cc1C(=O)[O-] ZINC000575441610 365004863 /nfs/dbraw/zinc/00/48/63/365004863.db2.gz ZIMCSRSGVCTZGC-SNVBAGLBSA-N 0 1 251.330 1.883 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1cccc(Cl)c1 ZINC000218464319 367262380 /nfs/dbraw/zinc/26/23/80/367262380.db2.gz HPROAGMMWQGCJM-AXFHLTTASA-N 0 1 259.758 1.568 40 0 CDABMN CC(C)C(=O)Nc1cc(N)ccc1N1CCN(C)CC1 ZINC000226258331 367362640 /nfs/dbraw/zinc/36/26/40/367362640.db2.gz RTUBTLGQXAFOGK-UHFFFAOYSA-N 0 1 276.384 1.615 40 0 CDABMN Cc1cc(CNC2(CO)Cc3ccccc3C2)on1 ZINC000331816121 204195052 /nfs/dbraw/zinc/19/50/52/204195052.db2.gz YKMIDVWOMRTTHU-UHFFFAOYSA-N 0 1 258.321 1.603 40 0 CDABMN O=c1cc(O)c2c([nH]1)CCN(Cc1ccccc1)C2 ZINC000095097362 374869129 /nfs/dbraw/zinc/86/91/29/374869129.db2.gz REIFYYVABNNBHI-UHFFFAOYSA-N 0 1 256.305 1.639 40 0 CDABMN COC(=O)c1ccc2c(c1)[C@]1(CCC2)COCCN1 ZINC000306145769 374971929 /nfs/dbraw/zinc/97/19/29/374971929.db2.gz POLIFXODENXJIE-HNNXBMFYSA-N 0 1 261.321 1.625 40 0 CDABMN Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2CCCCC2)n1 ZINC000257223571 291619110 /nfs/dbraw/zinc/61/91/10/291619110.db2.gz DXYYFSPGDRXYDW-ZDUSSCGKSA-N 0 1 292.383 1.104 40 0 CDABMN COc1ccc(OC)c(-c2ccc3nnc([C@@H](C)N)n3n2)c1 ZINC000217555063 375670902 /nfs/dbraw/zinc/67/09/02/375670902.db2.gz MXLSJGJKCOSHSM-SECBINFHSA-N 0 1 299.334 1.828 40 0 CDABMN Cc1cncc(C2CCN(CC(=O)N3CCCC3)CC2)n1 ZINC000257216368 190013893 /nfs/dbraw/zinc/01/38/93/190013893.db2.gz CUFOADPIHGINJO-UHFFFAOYSA-N 0 1 288.395 1.587 40 0 CDABMN Cc1nccc(CN2CCC[C@@H](c3cnccn3)C2)n1 ZINC000257258327 190021389 /nfs/dbraw/zinc/02/13/89/190021389.db2.gz KTIQXBXOOJWTQP-CYBMUJFWSA-N 0 1 269.352 1.955 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CCn2ccnc2)C1 ZINC000257286488 190027037 /nfs/dbraw/zinc/02/70/37/190027037.db2.gz PLTOJNFAWICIDL-GFCCVEGCSA-N 0 1 273.340 1.321 40 0 CDABMN Cn1cncc1CN1CCC(c2ccnc3ccnn32)CC1 ZINC000257342964 190037701 /nfs/dbraw/zinc/03/77/01/190037701.db2.gz ZQTYYDLIEYYUDY-UHFFFAOYSA-N 0 1 296.378 1.842 40 0 CDABMN COC[C@@H]1CCN(C)C2(CN(C(=O)CC(C)C)C2)C1 ZINC000306125193 285279021 /nfs/dbraw/zinc/27/90/21/285279021.db2.gz CISPDMZACOVLRI-CYBMUJFWSA-N 0 1 268.401 1.602 40 0 CDABMN CN(Cc1ccccc1)C[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079415986 390421645 /nfs/dbraw/zinc/42/16/45/390421645.db2.gz NRIFDBSDRALQHL-AWEZNQCLSA-N 0 1 262.353 1.525 40 0 CDABMN CN(Cc1ccccc1)C[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079415986 390421649 /nfs/dbraw/zinc/42/16/49/390421649.db2.gz NRIFDBSDRALQHL-AWEZNQCLSA-N 0 1 262.353 1.525 40 0 CDABMN CC[C@H]([C@@H](N)c1cccc(N)c1)S(=O)(=O)CC ZINC000096524950 390539830 /nfs/dbraw/zinc/53/98/30/390539830.db2.gz KHFGTRUQMISORT-NEPJUHHUSA-N 0 1 256.371 1.482 40 0 CDABMN NNS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000035431025 172200009 /nfs/dbraw/zinc/20/00/09/172200009.db2.gz KPVKTBDDRNURLR-UHFFFAOYSA-N 0 1 275.544 1.799 40 0 CDABMN CS(=O)(=O)NCC1CCN(Cc2ccco2)CC1 ZINC000038584082 174148711 /nfs/dbraw/zinc/14/87/11/174148711.db2.gz SYODNAJYHKXOJM-UHFFFAOYSA-N 0 1 272.370 1.041 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1Cc1ccccn1 ZINC000072366141 176381332 /nfs/dbraw/zinc/38/13/32/176381332.db2.gz BXGCYLFOLFOEFM-CYBMUJFWSA-N 0 1 285.351 1.501 40 0 CDABMN CC(C)NC(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1 ZINC000078530373 177350512 /nfs/dbraw/zinc/35/05/12/177350512.db2.gz NBKODUABCWEPLH-UHFFFAOYSA-N 0 1 277.303 1.818 40 0 CDABMN CC(C)NC(=O)NCc1n[nH]c(-c2ccc(F)cc2)n1 ZINC000078530373 177350513 /nfs/dbraw/zinc/35/05/13/177350513.db2.gz NBKODUABCWEPLH-UHFFFAOYSA-N 0 1 277.303 1.818 40 0 CDABMN CN1CC[C@H]2COC(=O)N2c2cc(F)ccc2C1 ZINC000225484452 277179385 /nfs/dbraw/zinc/17/93/85/277179385.db2.gz IWSHWZDFVPBXGU-NSHDSACASA-N 0 1 250.273 1.986 40 0 biogenic,in-vitro CDABMN c1ccc(CNCc2cnc(N3CCOCC3)nc2)cc1 ZINC000062717743 333176045 /nfs/dbraw/zinc/17/60/45/333176045.db2.gz RCUGLDCIJCHYAL-UHFFFAOYSA-N 0 1 284.363 1.603 40 0 CDABMN CCn1cc(CN2CCC[C@@]3(CC3(F)F)C2)nn1 ZINC000899880332 622502287 /nfs/dbraw/zinc/50/22/87/622502287.db2.gz QLEKEDHCDVNVSS-LLVKDONJSA-N 0 1 256.300 1.919 40 0 CDABMN CCN1OC2(CC1=O)CCN(Cc1ccncc1)CC2 ZINC001549168402 968053215 /nfs/dbraw/zinc/05/32/15/968053215.db2.gz WEQSDVVGOWEAEA-UHFFFAOYSA-N 0 1 275.352 1.600 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccccn2)O1 ZINC000096057326 185077214 /nfs/dbraw/zinc/07/72/14/185077214.db2.gz XEIAIGHLMWPMGV-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 ZINC000096057326 185077215 /nfs/dbraw/zinc/07/72/15/185077215.db2.gz XEIAIGHLMWPMGV-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN CN1CC2(C1)C[C@H](OCc1ccccn1)CS2 ZINC000247721595 362127976 /nfs/dbraw/zinc/12/79/76/362127976.db2.gz AZRZBGHFEVZOHW-LBPRGKRZSA-N 0 1 250.367 1.788 40 0 CDABMN O=C1CCC[C@]2(CN(CCO)C[C@H]2c2ccccc2F)N1 ZINC000257210130 362577851 /nfs/dbraw/zinc/57/78/51/362577851.db2.gz BTGZNUYHLLTPFW-XJKSGUPXSA-N 0 1 292.354 1.256 40 0 CDABMN O=C(Nc1cc(C2CC2)ccn1)[C@H]1CCc2[nH]nnc2C1 ZINC000292224037 198208688 /nfs/dbraw/zinc/20/86/88/198208688.db2.gz MMZQNWXWVSCACH-NSHDSACASA-N 0 1 283.335 1.821 40 0 CDABMN O=C(Nc1cc(C2CC2)ccn1)[C@H]1CCc2nn[nH]c2C1 ZINC000292224037 198208689 /nfs/dbraw/zinc/20/86/89/198208689.db2.gz MMZQNWXWVSCACH-NSHDSACASA-N 0 1 283.335 1.821 40 0 CDABMN COc1ccc(Nc2nc3no[nH]c-3nc2=O)cc1 ZINC000016217170 356435437 /nfs/dbraw/zinc/43/54/37/356435437.db2.gz UGRPFQBYAKWRAF-UHFFFAOYSA-N 0 1 259.225 1.058 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@H](c3cnccn3)C2)cn1 ZINC000019585523 356492519 /nfs/dbraw/zinc/49/25/19/356492519.db2.gz RNJVCBWOBGPMEX-AWEZNQCLSA-N 0 1 298.394 1.712 40 0 CDABMN O=C([O-])CC[N@H+]1CCC[C@@H]1CCCn1cccn1 ZINC000012398726 356681488 /nfs/dbraw/zinc/68/14/88/356681488.db2.gz VMXFSKCJZFEAOA-GFCCVEGCSA-N 0 1 251.330 1.602 40 0 CDABMN CN1Cc2[nH]cnc2C[C@H]1C(=O)NC1CCCCC1 ZINC000012530209 283256909 /nfs/dbraw/zinc/25/69/09/283256909.db2.gz FZRNZWBVXWRKNQ-ZDUSSCGKSA-N 0 1 262.357 1.215 40 0 biogenic,in-vitro CDABMN CN(C)C(=O)[C@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12 ZINC000096219468 358722046 /nfs/dbraw/zinc/72/20/46/358722046.db2.gz LGCPYNIHVZOSOY-FRRDWIJNSA-N 0 1 280.393 1.283 40 0 CDABMN O=C([C@@H]1CCCCN1C[C@@H]1CO1)N1CCCCC1 ZINC000095097824 296010266 /nfs/dbraw/zinc/01/02/66/296010266.db2.gz WVWZEJFUJALBRB-OLZOCXBDSA-N 0 1 252.358 1.252 40 0 CDABMN CN1CC[C@@](C)(O)[C@@H](NC(=O)C2CC2)[C@@H]1c1ccccc1 ZINC000514290036 360126510 /nfs/dbraw/zinc/12/65/10/360126510.db2.gz VIASVLBKSHWERV-YQQAZPJKSA-N 0 1 288.391 1.709 40 0 biogenic,in-vitro CDABMN COC(=O)[C@@H]1C[C@@H](O)CN1C[C@H](C)Cc1ccccc1 ZINC000132311806 361220009 /nfs/dbraw/zinc/22/00/09/361220009.db2.gz KKEDREBDTMFYQW-YUELXQCFSA-N 0 1 277.364 1.473 40 0 CDABMN O=C(c1ccccc1)c1c([O-])nc2ccccn2c1=O ZINC000103643096 363934500 /nfs/dbraw/zinc/93/45/00/363934500.db2.gz ZKGSBUWPZGWRGA-OUKQBFOZSA-N 0 1 266.256 1.807 40 0 CDABMN Cc1cc(C)c(C[C@@H](C(=O)[O-])[NH+]2CCOCC2)c(C)c1 ZINC000225151804 189744401 /nfs/dbraw/zinc/74/44/01/189744401.db2.gz CQUWFFCIFUJUPN-HNNXBMFYSA-N 0 1 277.364 1.940 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000079392331 372359222 /nfs/dbraw/zinc/35/92/22/372359222.db2.gz JMNNRXCNTSMXBP-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H](OCCCc2ccccc2)C1 ZINC000225454596 374430695 /nfs/dbraw/zinc/43/06/95/374430695.db2.gz MGRGXDURINRTFJ-CQSZACIVSA-N 0 1 263.337 1.795 40 0 CDABMN Cc1ccnc(NCCS(=O)(=O)NCC2CCC2)c1 ZINC000225505651 374580637 /nfs/dbraw/zinc/58/06/37/374580637.db2.gz DXLZCTVXGGLVDD-UHFFFAOYSA-N 0 1 283.397 1.521 40 0 CDABMN O=C1c2ccccc2C(=O)N1CNC[C@H](O)c1ccccc1 ZINC000019626124 374764132 /nfs/dbraw/zinc/76/41/32/374764132.db2.gz SBFUVEAAOKVZSG-HNNXBMFYSA-N 0 1 296.326 1.563 40 0 CDABMN O=C1OCC[C@@H]1Sc1nc(-c2ccncc2)n[nH]1 ZINC000256027801 190002441 /nfs/dbraw/zinc/00/24/41/190002441.db2.gz CSRDKSGXUWXTGM-QMMMGPOBSA-N 0 1 262.294 1.274 40 0 CDABMN CNC(=O)CN1C[C@@H]2[C@H](Oc3cccnc3C)CC[C@@H]2C1 ZINC000257294572 190028771 /nfs/dbraw/zinc/02/87/71/190028771.db2.gz QUSXJGIHYDQFHB-VNHYZAJKSA-N 0 1 289.379 1.225 40 0 CDABMN CN(C)Cc1ccnc([C@@H]2CCCN2Cc2cc[nH]n2)n1 ZINC000257305874 190031383 /nfs/dbraw/zinc/03/13/83/190031383.db2.gz SRXDHBRXSQDVEB-AWEZNQCLSA-N 0 1 286.383 1.598 40 0 CDABMN Cc1ccoc1C(=O)N[C@H](CO)CN1CCCCC1 ZINC000288441317 197079430 /nfs/dbraw/zinc/07/94/30/197079430.db2.gz IOJUNLBVWANDPN-LBPRGKRZSA-N 0 1 266.341 1.165 40 0 CDABMN c1csc(-c2n[nH]c(CNc3ncnc4[nH]cnc43)n2)c1 ZINC000080981069 177743933 /nfs/dbraw/zinc/74/39/33/177743933.db2.gz CAXQQMVUKSFOJT-UHFFFAOYSA-N 0 1 298.335 1.812 40 0 CDABMN CCc1nc(N)nc(N)c1-c1ccc(OC)c(N)c1 ZINC000001588897 390139805 /nfs/dbraw/zinc/13/98/05/390139805.db2.gz BWSLVQYTTNWEIA-UHFFFAOYSA-N 0 1 259.313 1.461 40 0 CDABMN Cc1ccccc1NS(=O)(=O)c1c(N)ncn1C ZINC000006133828 170178756 /nfs/dbraw/zinc/17/87/56/170178756.db2.gz JWZZPAKKGKAKPS-UHFFFAOYSA-N 0 1 266.326 1.112 40 0 CDABMN CN1CCN(C[C@H](O)COc2ccc3c(c2)CCC3)CC1 ZINC000022465736 171388762 /nfs/dbraw/zinc/38/87/62/171388762.db2.gz PWONMBSJTNRGNI-INIZCTEOSA-N 0 1 290.407 1.162 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2c(C)noc2C)C1 ZINC000072385675 176390265 /nfs/dbraw/zinc/39/02/65/176390265.db2.gz SFIQMEVJNHAEDV-LLVKDONJSA-N 0 1 274.324 1.953 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cccnc1 ZINC000072388602 176393141 /nfs/dbraw/zinc/39/31/41/176393141.db2.gz MGVVHGJIQXYXIK-GFCCVEGCSA-N 0 1 299.334 1.142 40 0 CDABMN Cc1ccccc1CN1CCN2C(=O)N(C)C[C@H]2C1 ZINC000077266783 177247110 /nfs/dbraw/zinc/24/71/10/177247110.db2.gz IEWFLGGUYCPVFV-AWEZNQCLSA-N 0 1 259.353 1.547 40 0 biogenic,in-vitro CDABMN CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410780 278377382 /nfs/dbraw/zinc/37/73/82/278377382.db2.gz PCIKPEWJZCNCKE-LBPRGKRZSA-N 0 1 298.383 1.935 40 0 CDABMN O=C1NC(=O)/C(=C\c2ccc(Br)cc2)N1 ZINC000033938338 280278354 /nfs/dbraw/zinc/27/83/54/280278354.db2.gz CNYDLUVFKSOJMY-VMPITWQZSA-N 0 1 267.082 1.629 40 0 CDABMN C[C@@]1(C(=O)NC2(c3ccccc3)CCCC2)CNCCO1 ZINC000257234473 289139301 /nfs/dbraw/zinc/13/93/01/289139301.db2.gz GTQMFXQYYNJYNL-INIZCTEOSA-N 0 1 288.391 1.951 40 0 CDABMN C[N@H+](Cc1cc(C(=O)[O-])cs1)Cc1cnccn1 ZINC000711380622 741245038 /nfs/dbraw/zinc/24/50/38/741245038.db2.gz SXCFCYVVJJIJIC-UHFFFAOYSA-N 0 1 263.322 1.868 40 0 CDABMN C[N@@H+](Cc1cc(C(=O)[O-])cs1)Cc1cnccn1 ZINC000711380622 741245047 /nfs/dbraw/zinc/24/50/47/741245047.db2.gz SXCFCYVVJJIJIC-UHFFFAOYSA-N 0 1 263.322 1.868 40 0 CDABMN C[C@@]1(C(=O)N2CCC3(C2)CCCCC3)CNCCO1 ZINC000585182313 342232620 /nfs/dbraw/zinc/23/26/20/342232620.db2.gz UWLLQUFLARPLDJ-AWEZNQCLSA-N 0 1 266.385 1.548 40 0 CDABMN COc1ccc([C@@H](CN)[N@@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000248255445 362160343 /nfs/dbraw/zinc/16/03/43/362160343.db2.gz RWYGQCFWBARQPA-DGCLKSJQSA-N 0 1 264.325 1.102 40 0 CDABMN COc1ccc([C@@H](CN)[N@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000248255445 362160349 /nfs/dbraw/zinc/16/03/49/362160349.db2.gz RWYGQCFWBARQPA-DGCLKSJQSA-N 0 1 264.325 1.102 40 0 CDABMN COc1cccc(CN2CC[C@@H](c3nc(C)no3)C2)n1 ZINC000332087622 362380532 /nfs/dbraw/zinc/38/05/32/362380532.db2.gz SNMMFBIXEZDNQA-LLVKDONJSA-N 0 1 274.324 1.771 40 0 CDABMN CSc1nnc(C)n1NC(=O)C(Cl)(Cl)Cl ZINC000107737488 348741417 /nfs/dbraw/zinc/74/14/17/348741417.db2.gz RMCIXWKLEYQNPI-UHFFFAOYSA-N 0 1 289.575 1.749 40 0 CDABMN COC[C@@H]1CCCN(CC(=O)NCc2ccco2)C1 ZINC000062160966 363032928 /nfs/dbraw/zinc/03/29/28/363032928.db2.gz KTSHRPVHWAMLBO-GFCCVEGCSA-N 0 1 266.341 1.254 40 0 CDABMN COc1cc(NC(=O)[C@@H](N)CO)cc2ccccc21 ZINC000002572093 355976397 /nfs/dbraw/zinc/97/63/97/355976397.db2.gz UUXFIMTXSQJZID-LBPRGKRZSA-N 0 1 260.293 1.107 40 0 CDABMN O=C(c1ccccc1Br)N1CCNCC1 ZINC000019679874 358503365 /nfs/dbraw/zinc/50/33/65/358503365.db2.gz KCWFPIOGBLGNHO-UHFFFAOYSA-N 0 1 269.142 1.495 40 0 CDABMN C[N@@H+](CC(=O)[O-])C1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000079392345 356989208 /nfs/dbraw/zinc/98/92/08/356989208.db2.gz ZQZNONTZWRGAPS-UHFFFAOYSA-N 0 1 286.372 1.839 40 0 CDABMN C[C@@H]1CCCN1C(=O)c1[nH]nc2c1CN(CC1CC1)CC2 ZINC000096187414 358715265 /nfs/dbraw/zinc/71/52/65/358715265.db2.gz KUYYWMWOXWKPEM-LLVKDONJSA-N 0 1 288.395 1.802 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)CC1CC1)CC2 ZINC000096196819 358716202 /nfs/dbraw/zinc/71/62/02/358716202.db2.gz KYQGZJHMBZSEGV-UHFFFAOYSA-N 0 1 276.384 1.130 40 0 CDABMN O=C(C[C@@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2O1)N1CCC1 ZINC000096215867 358721408 /nfs/dbraw/zinc/72/14/08/358721408.db2.gz YUVWYTMIBFXKAD-AEGPPILISA-N 0 1 290.363 1.491 40 0 CDABMN CNC(=O)N1CCC2(CC1)CN(C)Cc1cc(F)ccc12 ZINC000096261751 358730328 /nfs/dbraw/zinc/73/03/28/358730328.db2.gz OTKFBUQRSKQWLM-UHFFFAOYSA-N 0 1 291.370 1.944 40 0 CDABMN CN1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(C)[C@H]2CC1 ZINC000096263878 358731022 /nfs/dbraw/zinc/73/10/22/358731022.db2.gz AKIRXLVMFCSEJU-RYUDHWBXSA-N 0 1 296.392 1.162 40 0 CDABMN CCN(C(=O)OC(C)(C)C)[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410572 284193399 /nfs/dbraw/zinc/19/33/99/284193399.db2.gz PPQQLTBMVQSZJD-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1cccc(Cl)c1 ZINC000218464163 372826058 /nfs/dbraw/zinc/82/60/58/372826058.db2.gz HPROAGMMWQGCJM-DCAQKATOSA-N 0 1 259.758 1.568 40 0 CDABMN CC[N@@H+]1CCC[C@H]1CNCc1ccccc1OCC(=O)[O-] ZINC000062718535 374168359 /nfs/dbraw/zinc/16/83/59/374168359.db2.gz XSSWXSXPBDHUDK-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@H]1CNCc1ccccc1OCC(=O)[O-] ZINC000062718535 374168364 /nfs/dbraw/zinc/16/83/64/374168364.db2.gz XSSWXSXPBDHUDK-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN O=C(NCc1nc2ccc(F)cc2[nH]1)[C@H]1CCCO1 ZINC000080873534 374995127 /nfs/dbraw/zinc/99/51/27/374995127.db2.gz NRFFGFVEXJSHIU-LLVKDONJSA-N 0 1 263.272 1.497 40 0 CDABMN O=C(NC[C@H]1CCCO1)NC(=O)C(Cl)(Cl)Cl ZINC000028251783 375223991 /nfs/dbraw/zinc/22/39/91/375223991.db2.gz LNABCNQGZRJLAM-RXMQYKEDSA-N 0 1 289.546 1.361 40 0 CDABMN Cc1c(CNCc2ccnn2C)cnn1CC(F)F ZINC000256051055 190003613 /nfs/dbraw/zinc/00/36/13/190003613.db2.gz HNPAHTGTQISOTR-UHFFFAOYSA-N 0 1 269.299 1.480 40 0 CDABMN CNc1cc([C@@H]2CCCN2C(=O)c2ccn[nH]2)nc(C)n1 ZINC000257201223 190010647 /nfs/dbraw/zinc/01/06/47/190010647.db2.gz AGUIFBKHJHEODE-LBPRGKRZSA-N 0 1 286.339 1.527 40 0 CDABMN COc1ncc(CN2CCN(C)[C@H](c3ccccc3)C2)cn1 ZINC000257216108 190013749 /nfs/dbraw/zinc/01/37/49/190013749.db2.gz CTCXBCORICAKQA-INIZCTEOSA-N 0 1 298.390 1.974 40 0 CDABMN CN(C)c1ncc(CN2CC[C@@H](c3cc[nH]n3)C2)cn1 ZINC000257225593 190015535 /nfs/dbraw/zinc/01/55/35/190015535.db2.gz FGXOYQRMILCGRT-GFCCVEGCSA-N 0 1 272.356 1.255 40 0 CDABMN CCn1cc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1 ZINC000257308710 190031098 /nfs/dbraw/zinc/03/10/98/190031098.db2.gz TXUGBXYPAJNHNG-AWEZNQCLSA-N 0 1 279.384 1.409 40 0 CDABMN Nc1nc2nc([C@H]3CCCCN3CCO)ccc2s1 ZINC000257329728 190034598 /nfs/dbraw/zinc/03/45/98/190034598.db2.gz XLGDTUAKGCVVPH-SNVBAGLBSA-N 0 1 278.381 1.793 40 0 CDABMN Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)CN(C)C)o1 ZINC000331018202 376389868 /nfs/dbraw/zinc/38/98/68/376389868.db2.gz IDVGHJMZKGTOQN-LBPRGKRZSA-N 0 1 288.413 1.843 40 0 CDABMN CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(C)C[C@@H]12 ZINC000072395794 285177051 /nfs/dbraw/zinc/17/70/51/285177051.db2.gz NOGKSKVNPKUEDU-CJNGLKHVSA-N 0 1 272.348 1.665 40 0 CDABMN O[C@@H]1CNCc2cc3c(c(Br)c21)OCO3 ZINC000095470373 285331580 /nfs/dbraw/zinc/33/15/80/285331580.db2.gz SOTNPTNVTLGZHT-ZCFIWIBFSA-N 0 1 272.098 1.314 40 0 CDABMN C[C@@H]1C[N@@H+](CC(=O)[O-])CCN1C(=O)OC(C)(C)C ZINC000079420061 390422708 /nfs/dbraw/zinc/42/27/08/390422708.db2.gz BASWBFJSUVXIOZ-SECBINFHSA-N 0 1 258.318 1.012 40 0 CDABMN C[C@@H]1CCCN(c2nc3n[nH]nc3c(N3CCCC3)n2)C1 ZINC000062022668 390959731 /nfs/dbraw/zinc/95/97/31/390959731.db2.gz BPJYOUIZAJXUBY-SNVBAGLBSA-N 0 1 287.371 1.584 40 0 CDABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2cn3ccccc3n2)C1 ZINC000035084088 171971106 /nfs/dbraw/zinc/97/11/06/171971106.db2.gz KANHECQWVFYSTC-LLVKDONJSA-N 0 1 259.309 1.631 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072385767 176390285 /nfs/dbraw/zinc/39/02/85/176390285.db2.gz XWGHSWNURYXSGF-LLVKDONJSA-N 0 1 273.340 1.471 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061125959 278389274 /nfs/dbraw/zinc/38/92/74/278389274.db2.gz RNHYMDLOHYODKD-UHFFFAOYSA-N 0 1 258.318 1.014 40 0 CDABMN CN(C)[C@@H]1COC[C@@H]1Oc1ncccc1Br ZINC000585654012 1160096578 /nfs/dbraw/zinc/09/65/78/1160096578.db2.gz BHZBUVSKYSLXFF-ZJUUUORDSA-N 0 1 287.157 1.552 40 0 CDABMN O=C(c1cnc[nH]1)N1C[C@@H]2COC[C@]2(c2ccccc2)C1 ZINC000927249714 622662216 /nfs/dbraw/zinc/66/22/16/622662216.db2.gz RTPCLKZZONHISP-CJNGLKHVSA-N 0 1 283.331 1.450 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@]2(CO1)CCCN(Cc1ccco1)C2 ZINC000096048877 185073563 /nfs/dbraw/zinc/07/35/63/185073563.db2.gz DWKSADKZWDYAEX-GDBMZVCRSA-N 0 1 292.379 1.739 40 0 CDABMN COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 ZINC000096056381 185077868 /nfs/dbraw/zinc/07/78/68/185077868.db2.gz MUPIIAPECUXWLV-RBSFLKMASA-N 0 1 262.353 1.850 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnc(C)nc1 ZINC000257229077 362579405 /nfs/dbraw/zinc/57/94/05/362579405.db2.gz FWPOKVRBSIOHMU-GFCCVEGCSA-N 0 1 287.323 1.030 40 0 CDABMN C[C@H]1CN(C[C@H](O)COC2CCCC2)C[C@H](C)O1 ZINC000035074989 355954856 /nfs/dbraw/zinc/95/48/56/355954856.db2.gz VKESFLWTZYJZIP-AVGNSLFASA-N 0 1 257.374 1.416 40 0 CDABMN CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OC ZINC000015012686 356404201 /nfs/dbraw/zinc/40/42/01/356404201.db2.gz KJBWCFLPCGBGKA-TWGQIWQCSA-N 0 1 262.265 1.274 40 0 CDABMN CN(C[C@@H]1CCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404136 356989366 /nfs/dbraw/zinc/98/93/66/356989366.db2.gz QHFGUARBQAPOPI-AWEZNQCLSA-N 0 1 261.369 1.068 40 0 CDABMN OCCN(Cc1ccnc(Br)c1)C1CC1 ZINC000079421555 356996162 /nfs/dbraw/zinc/99/61/62/356996162.db2.gz GOWQDVTUNRNCOO-UHFFFAOYSA-N 0 1 271.158 1.801 40 0 CDABMN C[C@H]1CNCCN1C(=O)COc1ccc(Cl)cc1 ZINC000054369770 357318747 /nfs/dbraw/zinc/31/87/47/357318747.db2.gz SMSOPCSUBLRHEC-JTQLQIEISA-N 0 1 268.744 1.539 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@]2(CCN(c3ccccc3)C2=O)C1 ZINC000096224742 358723011 /nfs/dbraw/zinc/72/30/11/358723011.db2.gz YFYWRIVAZLVMPC-INIZCTEOSA-N 0 1 288.347 1.590 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(CC(=O)N(c3ccccc3)C2)C1 ZINC000096239422 358724547 /nfs/dbraw/zinc/72/45/47/358724547.db2.gz UOHHKQUAPGBPAK-OAHLLOKOSA-N 0 1 274.320 1.200 40 0 CDABMN Cc1cccc(NC(=O)NCCC2=CNC(=O)N[C@@H]2O)c1 ZINC000225222111 359561634 /nfs/dbraw/zinc/56/16/34/359561634.db2.gz XVAUWLAISQQHBY-GFCCVEGCSA-N 0 1 290.323 1.226 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393355 374799662 /nfs/dbraw/zinc/79/96/62/374799662.db2.gz RYNHWJGZKZNKOM-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CC(C)COCCN1CCC[C@H](NC(=O)C(C)C)C1 ZINC000225720274 375189819 /nfs/dbraw/zinc/18/98/19/375189819.db2.gz NNBIPYOTTADLRA-AWEZNQCLSA-N 0 1 270.417 1.896 40 0 CDABMN CO[C@H]1CN(Cc2cncn2C)CC[C@@]12CCCO2 ZINC000257296536 190028189 /nfs/dbraw/zinc/02/81/89/190028189.db2.gz RDFUCUIUTYRHKQ-KBPBESRZSA-N 0 1 265.357 1.190 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CCCn2ccnc2)C1 ZINC000257314781 190032464 /nfs/dbraw/zinc/03/24/64/190032464.db2.gz UYKNABHCFKATSY-CYBMUJFWSA-N 0 1 287.367 1.711 40 0 CDABMN O=c1[nH]cnc(C(F)(F)F)c1I ZINC000140901440 377171300 /nfs/dbraw/zinc/17/13/00/377171300.db2.gz CUCFZLFJNGYXRT-UHFFFAOYSA-N 0 1 289.982 1.393 40 0 CDABMN O=C1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)N1 ZINC000015012690 296355946 /nfs/dbraw/zinc/35/59/46/296355946.db2.gz DDMMFVIYEKEYHR-YVMONPNESA-N 0 1 256.183 1.886 40 0 CDABMN CCC(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000096108610 390912965 /nfs/dbraw/zinc/91/29/65/390912965.db2.gz REMSGRMJYCWMBG-RRFJBIMHSA-N 0 1 292.379 1.737 40 0 CDABMN CCc1cc(CNC(=O)Cc2ccc(OC)cc2)n[nH]1 ZINC000079002225 390984213 /nfs/dbraw/zinc/98/42/13/390984213.db2.gz WDANATGKPQYMMP-UHFFFAOYSA-N 0 1 273.336 1.840 40 0 CDABMN Cc1c(NC(=O)[C@@H]2CNCCO2)n[nH]c1-c1ccccc1 ZINC000257198094 280245639 /nfs/dbraw/zinc/24/56/39/280245639.db2.gz SLKFSWAWJPWLJR-LBPRGKRZSA-N 0 1 286.335 1.312 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cncs1 ZINC000257220565 302330309 /nfs/dbraw/zinc/33/03/09/302330309.db2.gz DLFWGEPCSCZDMN-SECBINFHSA-N 0 1 278.337 1.388 40 0 CDABMN c1nncn1[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000096073845 185087588 /nfs/dbraw/zinc/08/75/88/185087588.db2.gz OIPNZFOHLDQELK-JKSUJKDBSA-N 0 1 299.378 1.669 40 0 CDABMN CN(C)C(=O)CN1C[C@H]2CCCN(Cc3ccoc3)[C@H]2C1 ZINC000096081529 185091542 /nfs/dbraw/zinc/09/15/42/185091542.db2.gz UUZOBMBOMAWISW-CABCVRRESA-N 0 1 291.395 1.264 40 0 CDABMN Cc1ccc(C[C@H]2CCN(C(=O)c3cnc[nH]3)C[C@@H]2O)cc1 ZINC000585278473 342256923 /nfs/dbraw/zinc/25/69/23/342256923.db2.gz FABRKWBFQXCUDS-ZBFHGGJFSA-N 0 1 299.374 1.784 40 0 CDABMN CN1CC2(C1)C[C@H](Oc1ncccc1F)CS2 ZINC000248083189 362149978 /nfs/dbraw/zinc/14/99/78/362149978.db2.gz QMHZFUJYPCKNFR-VIFPVBQESA-N 0 1 254.330 1.789 40 0 CDABMN O=C(CN1CCCC1)N[C@H]1CCCN(c2ccccn2)C1 ZINC000257221880 362578401 /nfs/dbraw/zinc/57/84/01/362578401.db2.gz DQYAJNDTKHQGOE-AWEZNQCLSA-N 0 1 288.395 1.262 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnc(C)cn1 ZINC000257254193 362580624 /nfs/dbraw/zinc/58/06/24/362580624.db2.gz KCDGFELECICPNY-GFCCVEGCSA-N 0 1 287.323 1.030 40 0 CDABMN COc1ccccc1CN1CC[C@@H]2OCCN(C)[C@H]2C1 ZINC000108527663 186220777 /nfs/dbraw/zinc/22/07/77/186220777.db2.gz IVKXSHZMECDRTA-HOCLYGCPSA-N 0 1 276.380 1.600 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410438 356992004 /nfs/dbraw/zinc/99/20/04/356992004.db2.gz CGQCWYXDJQVNCS-SECBINFHSA-N 0 1 258.318 1.012 40 0 CDABMN c1cnn(Cc2nnc3n2CCCN(CC2CC2)C3)c1 ZINC000096259657 358729627 /nfs/dbraw/zinc/72/96/27/358729627.db2.gz JSCOYWPJIAMGEV-UHFFFAOYSA-N 0 1 272.356 1.139 40 0 CDABMN CC(C)NC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000225439393 359589864 /nfs/dbraw/zinc/58/98/64/359589864.db2.gz PPXLTYYQVUCBCV-UHFFFAOYSA-N 0 1 276.384 1.159 40 0 CDABMN CCN(Cc1cnn(C)c1)c1ncnc2[nH]cnc21 ZINC000225593811 360062826 /nfs/dbraw/zinc/06/28/26/360062826.db2.gz RYWNRPMSRROUPK-UHFFFAOYSA-N 0 1 257.301 1.113 40 0 CDABMN [NH3+][C@H](CCCn1c(=O)c2ccccc2[nH]c1=S)C(=O)[O-] ZINC000067172768 374395498 /nfs/dbraw/zinc/39/54/98/374395498.db2.gz CVUOCTDWHRWPLN-SECBINFHSA-N 0 1 293.348 1.251 40 0 CDABMN Cc1cncc([C@H]2CCCN2C(=O)c2cnc[nH]2)n1 ZINC000257230113 190016394 /nfs/dbraw/zinc/01/63/94/190016394.db2.gz GAWLLXFFDDGURF-GFCCVEGCSA-N 0 1 257.297 1.485 40 0 CDABMN Fc1cccc(-c2nccnc2[C@H]2CNCCO2)c1 ZINC000257306319 190031038 /nfs/dbraw/zinc/03/10/38/190031038.db2.gz STUQOQWREDTOLR-GFCCVEGCSA-N 0 1 259.284 1.944 40 0 CDABMN Cn1cc(C(=O)Nc2ccccc2N2CCN(C)CC2)cn1 ZINC000040466619 378098658 /nfs/dbraw/zinc/09/86/58/378098658.db2.gz HJRVWULBTUZNQJ-UHFFFAOYSA-N 0 1 299.378 1.424 40 0 CDABMN COCCNC(=O)c1c[nH]c2ccc(C)cc2c1=O ZINC000004861617 170032174 /nfs/dbraw/zinc/03/21/74/170032174.db2.gz GMSCRPPFFULJFO-UHFFFAOYSA-N 0 1 260.293 1.213 40 0 CDABMN Cc1nc(CN2CCC[C@@H]2c2[nH]ncc2C(N)=O)cs1 ZINC000072366168 176381013 /nfs/dbraw/zinc/38/10/13/176381013.db2.gz LLSSCAODGRBPTO-LLVKDONJSA-N 0 1 291.380 1.611 40 0 CDABMN CNc1ccc(C[C@H]2CCCN(Cc3c[nH]cn3)C2)nn1 ZINC000072387288 176392655 /nfs/dbraw/zinc/39/26/55/176392655.db2.gz SPTTYAJDDNAUEI-GFCCVEGCSA-N 0 1 286.383 1.696 40 0 CDABMN Cc1ncc(C(=O)OC[C@@H]2CN(CC(C)C)CCO2)s1 ZINC000077957489 177312774 /nfs/dbraw/zinc/31/27/74/177312774.db2.gz MXHYTRMDMIOAFF-LBPRGKRZSA-N 0 1 298.408 1.965 40 0 CDABMN CCCNc1ncc(CNCc2ccncc2)cn1 ZINC000062717715 262302678 /nfs/dbraw/zinc/30/26/78/262302678.db2.gz ZIHNBBDHJDWMPG-UHFFFAOYSA-N 0 1 257.341 1.983 40 0 CDABMN O=C1C[C@H]2[C@@H](CCN2Cc2ccco2)N1c1cncnc1 ZINC000096081346 275021027 /nfs/dbraw/zinc/02/10/27/275021027.db2.gz OHUPWUWRLUWPMV-KGLIPLIRSA-N 0 1 284.319 1.449 40 0 CDABMN O[C@@]12c3ccccc3[C@H]1CCC[C@H]2N1CCOCC1 ZINC000017220251 275056410 /nfs/dbraw/zinc/05/64/10/275056410.db2.gz DRXFQSHRXGDRHM-OAGGEKHMSA-N 0 1 259.349 1.856 40 0 CDABMN CC(C)(C)OC(=O)N(C[C@@H]1CCC[N@H+]1CC(=O)[O-])C1CC1 ZINC000079410755 278377734 /nfs/dbraw/zinc/37/77/34/278377734.db2.gz HKGJGVVZDJIIHG-LBPRGKRZSA-N 0 1 298.383 1.935 40 0 CDABMN CN(C)[C@H]1COC[C@H]1Oc1ncccc1C(F)(F)F ZINC000585655243 1160096434 /nfs/dbraw/zinc/09/64/34/1160096434.db2.gz YNUVPMRUSIGQQU-VHSXEESVSA-N 0 1 276.258 1.808 40 0 CDABMN COCCN1CC[C@]12CCN(C(=O)C1CCCC1)C2 ZINC000096075962 185090365 /nfs/dbraw/zinc/09/03/65/185090365.db2.gz XBFRTFIFUGDROR-HNNXBMFYSA-N 0 1 266.385 1.500 40 0 CDABMN O=C1C[C@H]2[C@H](CCN2Cc2ccccn2)N1c1cncnc1 ZINC000096081351 185091569 /nfs/dbraw/zinc/09/15/69/185091569.db2.gz XJBGVXAKVUSHQZ-GJZGRUSLSA-N 0 1 295.346 1.251 40 0 CDABMN CC(=O)N1C[C@@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 ZINC000096112034 185101605 /nfs/dbraw/zinc/10/16/05/185101605.db2.gz CVCRQZXDVKMVDP-MFKMUULPSA-N 0 1 295.289 1.787 40 0 biogenic,in-vitro CDABMN O=C([O-])C[N@@H+]1CCC[C@H](O)[C@@H]1Cc1ccc(F)cc1 ZINC000585268876 342254487 /nfs/dbraw/zinc/25/44/87/342254487.db2.gz CBIXBCFMWNZITH-STQMWFEESA-N 0 1 267.300 1.278 40 0 CDABMN CCOC(=O)C1(C(=O)OCC)CC2=C(O)[C@@H](CCC2=O)C1 ZINC000103707717 185855420 /nfs/dbraw/zinc/85/54/20/185855420.db2.gz GKWFZVRCFBPLRQ-UWVGGRQHSA-N 0 1 296.319 1.057 40 0 CDABMN O=C(c1ccco1)N1CCN2C[C@@H](OCC3CC3)C[C@H]2C1 ZINC000107746674 186189485 /nfs/dbraw/zinc/18/94/85/186189485.db2.gz IAXBEFAQFSYVPF-KBPBESRZSA-N 0 1 290.363 1.605 40 0 CDABMN COC(=O)c1ccccc1NC1=NC(=O)CS1 ZINC000000416309 355910769 /nfs/dbraw/zinc/91/07/69/355910769.db2.gz PYABDBKPSGYQOC-UHFFFAOYSA-N 0 1 250.279 1.515 40 0 CDABMN COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CCO)CC2 ZINC000014983356 356402437 /nfs/dbraw/zinc/40/24/37/356402437.db2.gz XHYSNVFKHDADAF-SNVBAGLBSA-N 0 1 251.326 1.615 40 0 CDABMN COc1cc2c(cc1OC)[C@@H](C)N(CCO)CC2 ZINC000014983356 356402438 /nfs/dbraw/zinc/40/24/38/356402438.db2.gz XHYSNVFKHDADAF-SNVBAGLBSA-N 0 1 251.326 1.615 40 0 CDABMN C[C@@H]1CN(CCOc2ccccc2)[C@@H](C)C[N@H+]1CCO ZINC000019365090 356483013 /nfs/dbraw/zinc/48/30/13/356483013.db2.gz CERXAIIVWSSCFY-CABCVRRESA-N 0 1 278.396 1.452 40 0 CDABMN CN(C)c1ccc(CCNC(=O)c2[nH]nc3c2CCC3)cc1 ZINC000019584953 356492436 /nfs/dbraw/zinc/49/24/36/356492436.db2.gz KQCCZTHJNPMDTL-UHFFFAOYSA-N 0 1 298.390 1.937 40 0 CDABMN CCOC[C@@H]1CN(C)C2(CN(C(=O)c3ccncc3)C2)C1 ZINC000585093793 358099181 /nfs/dbraw/zinc/09/91/81/358099181.db2.gz GFFFENYKUBYTGP-ZDUSSCGKSA-N 0 1 289.379 1.264 40 0 CDABMN Cc1ccccc1C(=O)N1CC2(C1)C[C@H](CO)CN2C ZINC000585093989 358099900 /nfs/dbraw/zinc/09/99/00/358099900.db2.gz WONQYENQIOPEKO-ZDUSSCGKSA-N 0 1 274.364 1.134 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@H](c2ccccc2)CC1 ZINC000225568909 358542441 /nfs/dbraw/zinc/54/24/41/358542441.db2.gz NWWIVLLOPWZONU-AWEZNQCLSA-N 0 1 290.363 1.457 40 0 CDABMN Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3C(C)C)n1 ZINC000096245752 358725430 /nfs/dbraw/zinc/72/54/30/358725430.db2.gz ZMQNNQXKYCQABV-CABCVRRESA-N 0 1 273.380 1.974 40 0 CDABMN O=C(NC1(c2nnc[nH]2)CCC1)c1cc(C2CC2)no1 ZINC000282307741 367825689 /nfs/dbraw/zinc/82/56/89/367825689.db2.gz MUJXTGPMVIPFBY-UHFFFAOYSA-N 0 1 273.296 1.479 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000079392319 372359154 /nfs/dbraw/zinc/35/91/54/372359154.db2.gz NRPFNGSXUGUQQM-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN CC(C)[C@@H](C(=O)NCc1n[n-]c(=S)n1C)[NH+]1CCCC1 ZINC000067050210 375253020 /nfs/dbraw/zinc/25/30/20/375253020.db2.gz SFKULIDMPUBZIO-NSHDSACASA-N 0 1 297.428 1.214 40 0 CDABMN C[C@H](Cc1ccccc1)CN1CCO[C@H](C(N)=O)C1 ZINC000132264111 375429830 /nfs/dbraw/zinc/42/98/30/375429830.db2.gz AWVJPKFHLGAVTO-OCCSQVGLSA-N 0 1 262.353 1.051 40 0 CDABMN CCCn1nc(C)cc1CNCc1cn(C)nc1C ZINC000256052807 190004481 /nfs/dbraw/zinc/00/44/81/190004481.db2.gz OTOFQMYHSSTHBD-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000257215516 190012995 /nfs/dbraw/zinc/01/29/95/190012995.db2.gz CQNDRHDNGZUYPT-CYBMUJFWSA-N 0 1 287.367 1.396 40 0 CDABMN CC(=O)N1CCN(Cc2cnc[nH]2)C[C@@H]1c1ccccc1 ZINC000257242486 190018477 /nfs/dbraw/zinc/01/84/77/190018477.db2.gz ICTHXLFLGAOESK-MRXNPFEDSA-N 0 1 284.363 1.815 40 0 CDABMN CN(C)CC(=O)N1CC(Cc2nccc3ccn(C)c32)C1 ZINC000257287775 190026798 /nfs/dbraw/zinc/02/67/98/190026798.db2.gz PRLXKSKDIOZOBR-UHFFFAOYSA-N 0 1 286.379 1.136 40 0 CDABMN O=S(=O)([N-]c1cc[nH+]cc1)c1cncc(F)c1 ZINC000069673912 378517741 /nfs/dbraw/zinc/51/77/41/378517741.db2.gz DRXOVKNRPRRJEU-UHFFFAOYSA-N 0 1 253.258 1.417 40 0 CDABMN O=C(c1[nH]nc2ccccc21)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257296329 296301522 /nfs/dbraw/zinc/30/15/22/296301522.db2.gz RCHRWLMNNYMPAH-CYBMUJFWSA-N 0 1 297.318 1.500 40 0 CDABMN CN1CCN(c2ccc([C@H]3CCCCN3C=O)cn2)CC1 ZINC000072216555 390622315 /nfs/dbraw/zinc/62/23/15/390622315.db2.gz ZTGHONWTSILLRS-OAHLLOKOSA-N 0 1 288.395 1.517 40 0 CDABMN O=C([O-])CC[N@H+]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000238164027 131078863 /nfs/dbraw/zinc/07/88/63/131078863.db2.gz IWZSRDSXXQSBOR-GFCCVEGCSA-N 0 1 295.314 1.496 40 0 CDABMN C[C@@H]1C[N@H+](CCNc2ncccc2C(=O)[O-])[C@@H](C)CO1 ZINC000662884596 413654989 /nfs/dbraw/zinc/65/49/89/413654989.db2.gz WORWNBDWBPWOLA-WDEREUQCSA-N 0 1 279.340 1.301 40 0 CDABMN C[C@@H]1C[N@@H+](CCNc2ncccc2C(=O)[O-])[C@@H](C)CO1 ZINC000662884596 413654998 /nfs/dbraw/zinc/65/49/98/413654998.db2.gz WORWNBDWBPWOLA-WDEREUQCSA-N 0 1 279.340 1.301 40 0 CDABMN NC(=O)[C@H](N)c1ccc(OCc2ccccc2)cc1 ZINC000037514983 173246869 /nfs/dbraw/zinc/24/68/69/173246869.db2.gz GANJSHLSGIRGJH-CQSZACIVSA-N 0 1 256.305 1.751 40 0 CDABMN Cc1ccc(Cc2nn3c(n[nH]c3=S)[nH]c2=O)cc1 ZINC000040163760 174196976 /nfs/dbraw/zinc/19/69/76/174196976.db2.gz LRQZNXKFEHOIIK-UHFFFAOYSA-N 0 1 273.321 1.413 40 0 CDABMN Cn1cc(CN2CCC[C@@H]2c2cc(CCO)[nH]n2)cn1 ZINC000072364269 176378650 /nfs/dbraw/zinc/37/86/50/176378650.db2.gz UDVSOLIUKASHDX-CQSZACIVSA-N 0 1 275.356 1.015 40 0 CDABMN O=C(CN1CCCCC1)N1CCO[C@@H](c2ccccn2)C1 ZINC000072388126 176393483 /nfs/dbraw/zinc/39/34/83/176393483.db2.gz XVFNNYZXJHVWSG-OAHLLOKOSA-N 0 1 289.379 1.467 40 0 CDABMN COc1ccc([C@@H](N)c2n[nH]c(C(C)C)n2)cc1OC ZINC000095533794 185007619 /nfs/dbraw/zinc/00/76/19/185007619.db2.gz DUBBPRAGONAVOF-GFCCVEGCSA-N 0 1 276.340 1.993 40 0 CDABMN COc1ccc([C@@H](O)CNc2ncnc3[nH]cnc32)cc1 ZINC000051968260 361957519 /nfs/dbraw/zinc/95/75/19/361957519.db2.gz HSIPYHWXRIUKCA-NSHDSACASA-N 0 1 285.307 1.507 40 0 CDABMN CN(Cc1cnccn1)[C@H]1CCCN(c2ccccn2)C1 ZINC000585182309 342232718 /nfs/dbraw/zinc/23/27/18/342232718.db2.gz SGOQICKQEWNCPH-HNNXBMFYSA-N 0 1 283.379 1.972 40 0 CDABMN Cc1ccc(OC[C@]2(O)CCC[N@@H+](CC(=O)[O-])C2)cc1 ZINC000585268969 342254460 /nfs/dbraw/zinc/25/44/60/342254460.db2.gz GCJDOGDUKJTZAU-HNNXBMFYSA-N 0 1 279.336 1.285 40 0 CDABMN O=C(c1cnc[nH]1)N1CC[C@](O)(COc2ccccc2)C1 ZINC000585275080 342255924 /nfs/dbraw/zinc/25/59/24/342255924.db2.gz VXIMBGBKPHRQAD-OAHLLOKOSA-N 0 1 287.319 1.066 40 0 CDABMN c1cncc(OC[C@@H]2CCOC23CN(CC2CC2)C3)c1 ZINC000253592353 362441645 /nfs/dbraw/zinc/44/16/45/362441645.db2.gz VEYRELVZPUQKDR-AWEZNQCLSA-N 0 1 274.364 1.961 40 0 CDABMN COC(=O)[C@@H]1C[C@H](O)CN1C[C@@H](C)Cc1ccccc1 ZINC000170084903 362845919 /nfs/dbraw/zinc/84/59/19/362845919.db2.gz KKEDREBDTMFYQW-QEJZJMRPSA-N 0 1 277.364 1.473 40 0 CDABMN COc1ccc(/C=C2\CN(C)CC[C@H]2O)c(OC)c1OC ZINC000252483496 350378223 /nfs/dbraw/zinc/37/82/23/350378223.db2.gz FCPUVZDRDDWWNC-CNELAYHGSA-N 0 1 293.363 1.792 40 0 CDABMN Nc1cccc(S(=O)(=O)Nc2ncc(Cl)cn2)c1 ZINC000004194757 356021234 /nfs/dbraw/zinc/02/12/34/356021234.db2.gz HWRUOPCDGPXWRR-UHFFFAOYSA-N 0 1 284.728 1.513 40 0 CDABMN C[C@H]1C[C@H](OC[C@H](O)CN2CCN(C)CC2)CC(C)(C)C1 ZINC000022588898 356617473 /nfs/dbraw/zinc/61/74/73/356617473.db2.gz YVAWMZJIRZQCSS-XHSDSOJGSA-N 0 1 298.471 1.826 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079413580 356993939 /nfs/dbraw/zinc/99/39/39/356993939.db2.gz UKIGGDFVJCPOST-CYBMUJFWSA-N 0 1 292.335 1.462 40 0 CDABMN CN1CCOC[C@]2(CCCN(c3nncs3)C2)C1 ZINC000096229336 358723952 /nfs/dbraw/zinc/72/39/52/358723952.db2.gz HGDCSRANUYKBFA-GFCCVEGCSA-N 0 1 268.386 1.087 40 0 CDABMN Cc1nc(C)c2c(n1)CCN(Cc1cncn1C)CC2 ZINC000096254519 358728038 /nfs/dbraw/zinc/72/80/38/358728038.db2.gz IJFDKVQTQZVVFR-UHFFFAOYSA-N 0 1 271.368 1.428 40 0 CDABMN COC(=O)[C@@]1(F)CCN(C(=O)c2[nH]nc3ccccc32)C1 ZINC000080514517 358842316 /nfs/dbraw/zinc/84/23/16/358842316.db2.gz MBUQYNCEXKJEHI-CQSZACIVSA-N 0 1 291.282 1.290 40 0 CDABMN O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1Cc1ccon1 ZINC000225404099 304148111 /nfs/dbraw/zinc/14/81/11/304148111.db2.gz ULJLSHXBBKZAGZ-USWWRNFRSA-N 0 1 250.298 1.892 40 0 CDABMN C[C@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000225453324 374429192 /nfs/dbraw/zinc/42/91/92/374429192.db2.gz NTYPKJXETYHLKQ-HIFRSBDPSA-N 0 1 276.380 1.913 40 0 CDABMN C[C@H](C(=O)[O-])[N@@H+](C)C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000225453324 374429201 /nfs/dbraw/zinc/42/92/01/374429201.db2.gz NTYPKJXETYHLKQ-HIFRSBDPSA-N 0 1 276.380 1.913 40 0 CDABMN O=C([C@@H]1CCc2[nH]cnc2C1)N(CCO)Cc1ccccc1 ZINC000225508362 374580893 /nfs/dbraw/zinc/58/08/93/374580893.db2.gz HVEAUNBEEFAFLY-CQSZACIVSA-N 0 1 299.374 1.536 40 0 CDABMN Cc1cc(C(=O)N2CCNC[C@@H]2c2ccccc2)[nH]c(=O)n1 ZINC000257214653 190012950 /nfs/dbraw/zinc/01/29/50/190012950.db2.gz CMUWZEYEXBZDOF-CQSZACIVSA-N 0 1 298.346 1.277 40 0 CDABMN CN1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1 ZINC000022465744 171388602 /nfs/dbraw/zinc/38/86/02/171388602.db2.gz PWONMBSJTNRGNI-MRXNPFEDSA-N 0 1 290.407 1.162 40 0 CDABMN CCN1CCN(CC(=O)Nc2cc(F)ccc2C)CC1 ZINC000022587111 171393563 /nfs/dbraw/zinc/39/35/63/171393563.db2.gz CYDSJBTZAFWQIN-UHFFFAOYSA-N 0 1 279.359 1.710 40 0 CDABMN Cc1cc(C(=O)NC(C)C)nc([C@H]2CCCN(C)C2)n1 ZINC000072365638 176381002 /nfs/dbraw/zinc/38/10/02/176381002.db2.gz JKMKQTSXQCYJEQ-LBPRGKRZSA-N 0 1 276.384 1.732 40 0 CDABMN CC(=O)N1CCCC[C@H]1c1cc(C(=O)N(C)C)[nH]n1 ZINC000072380447 176387185 /nfs/dbraw/zinc/38/71/85/176387185.db2.gz DYYZUFQCBGTLIS-LBPRGKRZSA-N 0 1 264.329 1.185 40 0 CDABMN O=C1N(c2ccccn2)C[C@H]2CN(CC3CC3)CCN12 ZINC000077266460 177247408 /nfs/dbraw/zinc/24/74/08/177247408.db2.gz DUWHVTWPCLJVGO-CYBMUJFWSA-N 0 1 272.352 1.418 40 0 biogenic,in-vitro CDABMN CC(C)N(C(=O)OC(C)(C)C)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410645 279299435 /nfs/dbraw/zinc/29/94/35/279299435.db2.gz XUFXBHWAIGWPLC-NSHDSACASA-N 0 1 286.372 1.791 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1cnn(C)c1C ZINC000257274831 302330048 /nfs/dbraw/zinc/33/00/48/302330048.db2.gz NMVHAWISVSXKAY-CYBMUJFWSA-N 0 1 275.356 1.334 40 0 CDABMN CCN1CCN(c2ncnc3c2C[C@@H](C)CN3)CC1 ZINC000046087432 1166301088 /nfs/dbraw/zinc/30/10/88/1166301088.db2.gz IRRRVSQMVUBVFA-LLVKDONJSA-N 0 1 261.373 1.223 40 0 CDABMN Cc1ccccc1NC(=O)CNC(=O)C(F)(F)F ZINC000096582548 230385875 /nfs/dbraw/zinc/38/58/75/230385875.db2.gz QFZPBSOYPBIWAW-UHFFFAOYSA-N 0 1 260.215 1.612 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccncc2)N1c1cccnc1 ZINC000096055707 185076053 /nfs/dbraw/zinc/07/60/53/185076053.db2.gz BASKQVLHKSZTKK-JKSUJKDBSA-N 0 1 294.358 1.856 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1 ZINC000096066268 185084212 /nfs/dbraw/zinc/08/42/12/185084212.db2.gz OKFVGCIOKQWXMU-MJBXVCDLSA-N 0 1 294.420 1.816 40 0 CDABMN COC[C@@H]1CCn2cncc2CN1Cc1cc(C)[nH]n1 ZINC000585097405 342211555 /nfs/dbraw/zinc/21/15/55/342211555.db2.gz LCPLNVYGZLBYOH-ZDUSSCGKSA-N 0 1 275.356 1.336 40 0 CDABMN Cc1cc(CN2CCC[C@]3(CN(C(C)C)C3=O)C2)n(C)n1 ZINC000585099688 342212113 /nfs/dbraw/zinc/21/21/13/342212113.db2.gz XTRYSIITZUFQKK-MRXNPFEDSA-N 0 1 290.411 1.561 40 0 CDABMN CCN(CC)C(=O)CN1CCC[C@H]1c1ccnc(NC)c1 ZINC000585181462 342232692 /nfs/dbraw/zinc/23/26/92/342232692.db2.gz RVAANDOVTTYJNU-AWEZNQCLSA-N 0 1 290.411 1.551 40 0 CDABMN COCc1ccc([C@@H]2CCCN2C[C@@](C)(O)C(C)=O)o1 ZINC000332386901 362500331 /nfs/dbraw/zinc/50/03/31/362500331.db2.gz QCEOFVMKDGVYEC-DZGCQCFKSA-N 0 1 281.352 1.903 40 0 CDABMN COC(=O)C1(C(=O)NCc2nc3ccc(F)cc3[nH]2)CC1 ZINC000134709154 356380571 /nfs/dbraw/zinc/38/05/71/356380571.db2.gz GTYQEYNMVYKMRW-UHFFFAOYSA-N 0 1 291.282 1.271 40 0 CDABMN CC[N@@H+](CC(=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000079392372 356989252 /nfs/dbraw/zinc/98/92/52/356989252.db2.gz YMUFUFPAJBYSCR-UHFFFAOYSA-N 0 1 286.372 1.792 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1ccccc1Br ZINC000054370247 357319415 /nfs/dbraw/zinc/31/94/15/357319415.db2.gz WADIEPGOGGCXRH-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1 ZINC000062624828 357477996 /nfs/dbraw/zinc/47/79/96/357477996.db2.gz VTTPEZQPSQRZBW-JTQLQIEISA-N 0 1 252.745 1.703 40 0 CDABMN CN1C[C@@H](CO)CC12CN(C(=O)C1=CCCCC1)C2 ZINC000585093829 358098602 /nfs/dbraw/zinc/09/86/02/358098602.db2.gz ICZOCYKNRLBKRF-LBPRGKRZSA-N 0 1 264.369 1.012 40 0 CDABMN Cc1ccc(CN2CCc3[nH]nc(C(=O)N(C)C)c3C2)o1 ZINC000096187378 358714959 /nfs/dbraw/zinc/71/49/59/358714959.db2.gz FCKXHMQHULNNNI-UHFFFAOYSA-N 0 1 288.351 1.571 40 0 CDABMN CN1CCOC[C@@]2(CCCN(c3nncs3)C2)C1 ZINC000096229337 358724232 /nfs/dbraw/zinc/72/42/32/358724232.db2.gz HGDCSRANUYKBFA-LBPRGKRZSA-N 0 1 268.386 1.087 40 0 CDABMN CCOc1ncnc2c1C[N@H+]([C@@H](C(=O)[O-])C1CC1)CC2 ZINC000635017645 360661628 /nfs/dbraw/zinc/66/16/28/360661628.db2.gz VNEBVHGPEGENLD-GFCCVEGCSA-N 0 1 277.324 1.097 40 0 CDABMN CCNC(=O)NCC1(CN2CCOCC2)CCCCC1 ZINC000081531379 374061249 /nfs/dbraw/zinc/06/12/49/374061249.db2.gz VFKUKOCTZMPWCK-UHFFFAOYSA-N 0 1 283.416 1.588 40 0 CDABMN CCOCCN1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257215966 190013926 /nfs/dbraw/zinc/01/39/26/190013926.db2.gz CSLXIODPXKDPTD-ZIAGYGMSSA-N 0 1 269.316 1.286 40 0 CDABMN Cc1ncsc1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257282640 190026148 /nfs/dbraw/zinc/02/61/48/190026148.db2.gz OUPMAQYSPAMUPD-STQMWFEESA-N 0 1 268.382 1.567 40 0 CDABMN Nc1cc(CC[C@H]2CN(Cc3ncc[nH]3)CCO2)ccn1 ZINC000257301461 190030668 /nfs/dbraw/zinc/03/06/68/190030668.db2.gz RYNKCWGRYPYRLR-ZDUSSCGKSA-N 0 1 287.367 1.221 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CCCn2ccnc2)C1 ZINC000257314782 190033096 /nfs/dbraw/zinc/03/30/96/190033096.db2.gz UYKNABHCFKATSY-ZDUSSCGKSA-N 0 1 287.367 1.711 40 0 CDABMN O=S(=O)(CCOc1ccccc1)c1ncc[nH]1 ZINC000172879814 377785431 /nfs/dbraw/zinc/78/54/31/377785431.db2.gz APDKCACYDOVJQD-UHFFFAOYSA-N 0 1 252.295 1.262 40 0 CDABMN CC(=O)N1CCC[C@@H]1c1cccnc1N1CCN(C)CC1 ZINC000072216575 390622254 /nfs/dbraw/zinc/62/22/54/390622254.db2.gz VPSFRVRODMLIOX-OAHLLOKOSA-N 0 1 288.395 1.517 40 0 CDABMN CC[NH+]1CCN(C(=O)C2=C(C(=O)[O-])CCCC2)CC1 ZINC000001328107 390964336 /nfs/dbraw/zinc/96/43/36/390964336.db2.gz DVRAGXOYKVEQDX-UHFFFAOYSA-N 0 1 266.341 1.106 40 0 CDABMN Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)o3)C2)cn1 ZINC000407998188 391816867 /nfs/dbraw/zinc/81/68/67/391816867.db2.gz PFAFJGNYUMPRKO-NSHDSACASA-N 0 1 288.307 1.498 40 0 CDABMN CS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(Br)cc1 ZINC000252514072 392797120 /nfs/dbraw/zinc/79/71/20/392797120.db2.gz BCAYKDOSAQCOBW-BBBLOLIVSA-N 0 1 290.182 1.287 40 0 CDABMN CCN(CC)CC(=O)Nc1ccc(OC)cc1N ZINC000008703623 170347933 /nfs/dbraw/zinc/34/79/33/170347933.db2.gz VSRNYSUTAVLQGI-UHFFFAOYSA-N 0 1 251.330 1.558 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccccn1 ZINC000072388610 176393372 /nfs/dbraw/zinc/39/33/72/176393372.db2.gz QPLUFXLIMCXQBW-GFCCVEGCSA-N 0 1 299.334 1.142 40 0 CDABMN CC1=C[C@@H](C)[C@H](C(=O)[O-])[C@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000005610802 281690062 /nfs/dbraw/zinc/69/00/62/281690062.db2.gz WWKUJJPNJHOTEE-UPJWGTAASA-N 0 1 280.368 1.064 40 0 CDABMN CCc1ccc2c(c1)c(=O)ccn2Cc1nn[nH]n1 ZINC000062719721 524059661 /nfs/dbraw/zinc/05/96/61/524059661.db2.gz CNGBNFWQTDOVRC-UHFFFAOYSA-N 0 1 255.281 1.125 40 0 CDABMN COC[C@@H](C)NC(=O)C1CCN(Cc2ccccn2)CC1 ZINC000199419687 1184767443 /nfs/dbraw/zinc/76/74/43/1184767443.db2.gz CWWWCFBOPUOWOI-CYBMUJFWSA-N 0 1 291.395 1.445 40 0 CDABMN CCn1nnc2c1[C@H](COC)CN(CC1CC1)C2 ZINC000096060847 185082424 /nfs/dbraw/zinc/08/24/24/185082424.db2.gz XRAQBQYEJPJKAU-NSHDSACASA-N 0 1 250.346 1.254 40 0 CDABMN COCC[C@@H]1CO[C@@]2(CCN(C(=O)c3ccn[nH]3)C2)C1 ZINC000096089643 185094398 /nfs/dbraw/zinc/09/43/98/185094398.db2.gz LOYLLONUTHPEBI-FZMZJTMJSA-N 0 1 279.340 1.067 40 0 CDABMN COCc1nnc2n1CC[N@H+](CC1CCC1)[C@H](C)C2 ZINC000585097484 342211609 /nfs/dbraw/zinc/21/16/09/342211609.db2.gz KKNKJWKLRMBHMW-LLVKDONJSA-N 0 1 264.373 1.471 40 0 CDABMN Cc1ccccc1C[C@H]1CCN(C(=O)c2ccn[nH]2)C[C@H]1O ZINC000585278662 342256853 /nfs/dbraw/zinc/25/68/53/342256853.db2.gz PYUFNMATTCNZNV-GDBMZVCRSA-N 0 1 299.374 1.784 40 0 CDABMN CCOCC(=O)NCCc1nc2ccc(F)cc2[nH]1 ZINC000080925321 362196872 /nfs/dbraw/zinc/19/68/72/362196872.db2.gz UMXLBGIJVAGIQZ-UHFFFAOYSA-N 0 1 265.288 1.397 40 0 CDABMN Cc1ccnc(N2CCN(C(=O)CCc3cnc[nH]3)CC2)c1 ZINC000329515858 136379937 /nfs/dbraw/zinc/37/99/37/136379937.db2.gz DHQZANKJFQIUPU-UHFFFAOYSA-N 0 1 299.378 1.395 40 0 CDABMN O=C1NC[C@H]2CN(CCCc3ccccc3)CCN12 ZINC000085436133 179063016 /nfs/dbraw/zinc/06/30/16/179063016.db2.gz FQEQDZVFRYLGCP-AWEZNQCLSA-N 0 1 259.353 1.329 40 0 biogenic,in-vitro CDABMN CC(=O)c1c(O)cc(C)n(-c2ccc3c(c2)OCO3)c1=O ZINC000085891729 179195929 /nfs/dbraw/zinc/19/59/29/179195929.db2.gz BYDCWSAJFSMCAP-UHFFFAOYSA-N 0 1 287.271 1.783 40 0 CDABMN C[C@H](CC(=O)[O-])[NH+]1CCN(CC(F)(F)F)CC1 ZINC000061941655 362953013 /nfs/dbraw/zinc/95/30/13/362953013.db2.gz OOIFWLBNSADGHP-MRVPVSSYSA-N 0 1 254.252 1.030 40 0 CDABMN Cc1ccc(CN2CC[C@@H]([NH+](C)C)C[C@H]2C(=O)[O-])cc1 ZINC000107214425 186163429 /nfs/dbraw/zinc/16/34/29/186163429.db2.gz HQRWHMJJEVALCL-CABCVRRESA-N 0 1 276.380 1.974 40 0 CDABMN CN(C)C(=O)NC1CC2(C1)CCN(Cc1cncn1C)C2 ZINC000108529844 186221832 /nfs/dbraw/zinc/22/18/32/186221832.db2.gz OHNZHCQIOBCQOF-UHFFFAOYSA-N 0 1 291.399 1.046 40 0 CDABMN NC(=O)[C@@H](N[C@@H]1CCSC1)c1ccc(F)cc1 ZINC000134879480 356444380 /nfs/dbraw/zinc/44/43/80/356444380.db2.gz HJEZXGPFWAXEPI-MNOVXSKESA-N 0 1 254.330 1.447 40 0 CDABMN Cn1ccnc1CNC(=O)c1nc2ccc(F)cc2[nH]1 ZINC000019291514 356480095 /nfs/dbraw/zinc/48/00/95/356480095.db2.gz SLJBEGNJZUGZBW-UHFFFAOYSA-N 0 1 273.271 1.366 40 0 CDABMN O=c1[n-]c(C[NH+]2CCCCC2)nn1-c1ccccc1 ZINC000031667020 356767547 /nfs/dbraw/zinc/76/75/47/356767547.db2.gz IOLRBFCWEPYARK-UHFFFAOYSA-N 0 1 258.325 1.959 40 0 CDABMN C[C@@H]1CC(C)(C)C[C@@](CO)(NC(=O)CN(C)C)C1 ZINC000135278258 358145726 /nfs/dbraw/zinc/14/57/26/358145726.db2.gz BHEZIRZWZCRQBZ-RISCZKNCSA-N 0 1 256.390 1.242 40 0 CDABMN Cc1cnc(N2CC3(C2)CCN(Cc2cnn(C)c2)C3)nc1 ZINC000096202671 358719463 /nfs/dbraw/zinc/71/94/63/358719463.db2.gz MMGJBEMKYMUTDB-UHFFFAOYSA-N 0 1 298.394 1.231 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(CC(=O)N(c3ccccc3)C2)C1 ZINC000096239421 358724395 /nfs/dbraw/zinc/72/43/95/358724395.db2.gz UOHHKQUAPGBPAK-HNNXBMFYSA-N 0 1 274.320 1.200 40 0 CDABMN COc1ncnc2c1CCN(Cc1cccc(C)n1)CC2 ZINC000096255567 358728890 /nfs/dbraw/zinc/72/88/90/358728890.db2.gz KFLGJPJDFKSTKN-UHFFFAOYSA-N 0 1 284.363 1.789 40 0 CDABMN COc1ncnc2c1CCN(Cc1ccccn1)CC2 ZINC000096255564 358728921 /nfs/dbraw/zinc/72/89/21/358728921.db2.gz LWLBBUADQVEEBK-UHFFFAOYSA-N 0 1 270.336 1.481 40 0 CDABMN CCOCc1nnc2n1CCN(Cc1ccsc1)CC2 ZINC000096259192 358728927 /nfs/dbraw/zinc/72/89/27/358728927.db2.gz LXJVKGHGBLWAFH-UHFFFAOYSA-N 0 1 292.408 1.934 40 0 CDABMN CCOCC(=O)N1Cc2n[nH]c(COCC3CC3)c2C1 ZINC000096260221 358729536 /nfs/dbraw/zinc/72/95/36/358729536.db2.gz XQIWNAMHMUISOQ-UHFFFAOYSA-N 0 1 279.340 1.215 40 0 CDABMN CCS(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019851962 359468206 /nfs/dbraw/zinc/46/82/06/359468206.db2.gz YEUSQQDGKPZLMN-RDBSUJKOSA-N 0 1 284.425 1.166 40 0 CDABMN CC(C)C(=O)Nc1ccc(N2CCN(C)CC2)c(N)c1 ZINC000226262884 360417549 /nfs/dbraw/zinc/41/75/49/360417549.db2.gz KOWQUFBZUMYOMJ-UHFFFAOYSA-N 0 1 276.384 1.615 40 0 CDABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2cccc(F)c2)[NH2+]1 ZINC000005818942 304151308 /nfs/dbraw/zinc/15/13/08/304151308.db2.gz HGUJPIVNFSBYCA-QWRGUYRKSA-N 0 1 261.256 1.237 40 0 CDABMN O=S(=O)([N-][C@@H]1CCC[NH2+]C1)c1cc(F)c(F)cc1F ZINC000237708751 373849324 /nfs/dbraw/zinc/84/93/24/373849324.db2.gz CYNXKFUZMKXNGY-SSDOTTSWSA-N 0 1 294.298 1.134 40 0 CDABMN O=C(NCCOc1ccccc1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225511673 374625998 /nfs/dbraw/zinc/62/59/98/374625998.db2.gz BPHWTNSSJJDGBP-GFCCVEGCSA-N 0 1 285.347 1.710 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1cccnc1)C2 ZINC000225517976 374647596 /nfs/dbraw/zinc/64/75/96/374647596.db2.gz CJDMZUWCMSVMMK-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN COC(=O)CC1(CC(=O)N2CC(N(C)C)C2)CCCC1 ZINC000225544592 375162859 /nfs/dbraw/zinc/16/28/59/375162859.db2.gz FVWINBFJCDDOHC-UHFFFAOYSA-N 0 1 282.384 1.272 40 0 CDABMN Cc1c(CNCc2cnn(CC(F)(F)F)c2)cnn1C ZINC000256051938 190003547 /nfs/dbraw/zinc/00/35/47/190003547.db2.gz LEDUBSDBAFALPM-UHFFFAOYSA-N 0 1 287.289 1.777 40 0 CDABMN CN1CCC[C@H]1c1ccnc(C(=O)NCC2CC2)c1 ZINC000257205128 190011236 /nfs/dbraw/zinc/01/12/36/190011236.db2.gz AXUPWHQQNRFMSN-AWEZNQCLSA-N 0 1 259.353 1.988 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@H](Cc2cccc(Cl)c2)C1 ZINC000257224640 190015094 /nfs/dbraw/zinc/01/50/94/190015094.db2.gz FCRKFMUURJPLSM-GFCCVEGCSA-N 0 1 283.755 1.916 40 0 CDABMN O=C(c1ccn[nH]1)N1CCC[C@@H](c2ccc3c[nH]nc3n2)C1 ZINC000257255338 190021178 /nfs/dbraw/zinc/02/11/78/190021178.db2.gz KHCFQWVSWHAXPJ-LLVKDONJSA-N 0 1 296.334 1.701 40 0 CDABMN CN1CCN(c2ncccc2[C@H]2CCCN2C=O)CC1 ZINC000072216570 390622187 /nfs/dbraw/zinc/62/21/87/390622187.db2.gz CUADYKQTUIGDCZ-CQSZACIVSA-N 0 1 274.368 1.127 40 0 CDABMN CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)Cc2cccs2)C1 ZINC000285950699 391539487 /nfs/dbraw/zinc/53/94/87/391539487.db2.gz WEDDSOVXOFPQBR-KOLCDFICSA-N 0 1 292.364 1.397 40 0 CDABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1ccccn1 ZINC000072373523 176384547 /nfs/dbraw/zinc/38/45/47/176384547.db2.gz JHAFJSFINYNVBQ-UHFFFAOYSA-N 0 1 294.318 1.234 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000072385869 176390288 /nfs/dbraw/zinc/39/02/88/176390288.db2.gz WIUWWUOQHGCNCR-LLVKDONJSA-N 0 1 273.340 1.471 40 0 CDABMN CN1C[C@H]2CN(Cc3c[nH]c4ccccc34)CCN2C1=O ZINC000077266760 177247397 /nfs/dbraw/zinc/24/73/97/177247397.db2.gz GGYZJMXQHJJXEU-ZDUSSCGKSA-N 0 1 284.363 1.720 40 0 biogenic,in-vitro CDABMN Cn1ccc(C(=O)N2CCNC[C@@H]2c2ccccc2)n1 ZINC000257334345 294333535 /nfs/dbraw/zinc/33/35/35/294333535.db2.gz YFMSKXAMLVNWIO-CQSZACIVSA-N 0 1 270.336 1.207 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCCN1S(=O)(=O)N(C)C ZINC000257225838 301033712 /nfs/dbraw/zinc/03/37/12/301033712.db2.gz FICKKYNHYWLFBT-JTQLQIEISA-N 0 1 272.374 1.052 40 0 CDABMN CCc1cc(C)nc(N2CC(c3nc(C)n[nH]3)C2)n1 ZINC000895328265 619566336 /nfs/dbraw/zinc/56/63/36/619566336.db2.gz LZNSNNONOPCORK-UHFFFAOYSA-N 0 1 258.329 1.378 40 0 CDABMN CCc1cc(C)nc(N2CC(c3n[nH]c(C)n3)C2)n1 ZINC000895328265 619566341 /nfs/dbraw/zinc/56/63/41/619566341.db2.gz LZNSNNONOPCORK-UHFFFAOYSA-N 0 1 258.329 1.378 40 0 CDABMN Cc1n[nH]c(CCCN2C(=O)c3ccccc3C2=O)n1 ZINC000095532195 185005086 /nfs/dbraw/zinc/00/50/86/185005086.db2.gz BCPJSFDVMLJWRE-UHFFFAOYSA-N 0 1 270.292 1.342 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(F)cc2)O1 ZINC000096057366 185077312 /nfs/dbraw/zinc/07/73/12/185077312.db2.gz WQQRBXLWWSGCEW-KFWWJZLASA-N 0 1 292.354 1.694 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1 ZINC000096057366 185077313 /nfs/dbraw/zinc/07/73/13/185077313.db2.gz WQQRBXLWWSGCEW-KFWWJZLASA-N 0 1 292.354 1.694 40 0 CDABMN CC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1 ZINC000096108061 185100134 /nfs/dbraw/zinc/10/01/34/185100134.db2.gz BHQPTAXJMAAYBR-GDBMZVCRSA-N 0 1 292.354 1.505 40 0 CDABMN Cc1cnc(NCC[C@H]2CCOC23CN(C(C)C)C3)nc1 ZINC000585102638 342212555 /nfs/dbraw/zinc/21/25/55/342212555.db2.gz DGQJXCBVLVDQAI-AWEZNQCLSA-N 0 1 290.411 1.508 40 0 CDABMN CO[C@@H]1CC[N@@H+](CC(=O)[O-])C[C@H]1Cc1ccccc1 ZINC000585269476 342255564 /nfs/dbraw/zinc/25/55/64/342255564.db2.gz VZGBLZGWNPKTJH-ZIAGYGMSSA-N 0 1 263.337 1.651 40 0 CDABMN CO[C@@H]1COC[C@@H](CNCc2c(F)cccc2F)[C@@H]1O ZINC000585287096 342258666 /nfs/dbraw/zinc/25/86/66/342258666.db2.gz TWLIHASPLTYBQH-FZQKWOKYSA-N 0 1 287.306 1.077 40 0 CDABMN CC(C)(CC(=O)NCCc1nc[nH]n1)c1ccccc1 ZINC000081763578 362214248 /nfs/dbraw/zinc/21/42/48/362214248.db2.gz SSFVJUPTDMKWHR-UHFFFAOYSA-N 0 1 272.352 1.831 40 0 CDABMN O=C(Nc1ccc(Cl)cc1)Nc1nc(O)cc(=O)[nH]1 ZINC000016428457 356438927 /nfs/dbraw/zinc/43/89/27/356438927.db2.gz SXHDYLVLPDLASH-UHFFFAOYSA-N 0 1 280.671 1.773 40 0 CDABMN CCc1ccc(C(=O)N2CC3(C2)C[C@@H](CO)CN3C)cc1 ZINC000585093827 358098980 /nfs/dbraw/zinc/09/89/80/358098980.db2.gz IASUVTCCRLIPSD-CQSZACIVSA-N 0 1 288.391 1.388 40 0 CDABMN Cc1cccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c1 ZINC000096184510 358714180 /nfs/dbraw/zinc/71/41/80/358714180.db2.gz XSEJLYUQDLZWEU-CABCVRRESA-N 0 1 294.420 1.603 40 0 CDABMN Cc1ccc(CN2CCO[C@]3(C2)COCCN(C)C3)s1 ZINC000096229376 358723766 /nfs/dbraw/zinc/72/37/66/358723766.db2.gz VIWTYLKVIUDWKX-OAHLLOKOSA-N 0 1 296.436 1.590 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)C1CC=CC1)CC2 ZINC000104822353 358965820 /nfs/dbraw/zinc/96/58/20/358965820.db2.gz VQDIZKXWYFJITM-UHFFFAOYSA-N 0 1 288.395 1.296 40 0 CDABMN CN[C@@H](C(N)=O)c1ccc(F)c(Br)c1 ZINC000037869890 359462822 /nfs/dbraw/zinc/46/28/22/359462822.db2.gz DXELBIYXRPQAIU-MRVPVSSYSA-N 0 1 261.094 1.334 40 0 CDABMN COCC[C@H]1CO[C@H]2CN(Cc3cccnc3)C[C@@H]12 ZINC000306133009 374970622 /nfs/dbraw/zinc/97/06/22/374970622.db2.gz LYSZPFILNOENJD-KKUMJFAQSA-N 0 1 262.353 1.565 40 0 CDABMN COC(=O)c1ccc2c(c1)CCC[C@@]21COCCN1 ZINC000306145571 374971649 /nfs/dbraw/zinc/97/16/49/374971649.db2.gz ITOAKAWGXJFVTE-OAHLLOKOSA-N 0 1 261.321 1.625 40 0 CDABMN CCN(CC)C(=O)N1CCN(C2CCOCC2)CC1 ZINC000080826630 374990799 /nfs/dbraw/zinc/99/07/99/374990799.db2.gz WLLIZYMHKMEZOK-UHFFFAOYSA-N 0 1 269.389 1.245 40 0 CDABMN COc1ccc(OC)c(-c2ccc3nnc(CN)n3n2)c1 ZINC000217554238 375671224 /nfs/dbraw/zinc/67/12/24/375671224.db2.gz LTTMTWXTTNANDD-UHFFFAOYSA-N 0 1 285.307 1.267 40 0 CDABMN CNc1cc([C@@H]2CCCN2Cc2cnc[nH]2)nc(C)n1 ZINC000257209265 190012125 /nfs/dbraw/zinc/01/21/25/190012125.db2.gz BPRFQXRIHDHUOP-ZDUSSCGKSA-N 0 1 272.356 1.887 40 0 CDABMN Cc1ncc(CN2CCC[C@@H](c3cc[nH]n3)C2)cn1 ZINC000257235429 190017097 /nfs/dbraw/zinc/01/70/97/190017097.db2.gz GXUWHDXJSCVXTK-CYBMUJFWSA-N 0 1 257.341 1.888 40 0 CDABMN Cc1ncc(CN2CCC[C@@H](Cc3nccnc3N)C2)cn1 ZINC000257308964 190031507 /nfs/dbraw/zinc/03/15/07/190031507.db2.gz TYYCFUYEFUUQBH-ZDUSSCGKSA-N 0 1 298.394 1.612 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1ccnc(C)n1 ZINC000257314483 190032972 /nfs/dbraw/zinc/03/29/72/190032972.db2.gz UXEUYQCOUNKFGJ-CYBMUJFWSA-N 0 1 273.340 1.390 40 0 CDABMN CC(C)(O)c1cc(CC2(NC3CCC3)COC2)no1 ZINC000067897907 377285899 /nfs/dbraw/zinc/28/58/99/377285899.db2.gz XBCVPYJMUZTEBY-UHFFFAOYSA-N 0 1 266.341 1.356 40 0 biogenic,in-vitro CDABMN CC(C)C(=O)N1CCC[C@@H]1c1cc(CCO)[nH]n1 ZINC000072361222 176377319 /nfs/dbraw/zinc/37/73/19/176377319.db2.gz VDPGIALPDRVMMC-GFCCVEGCSA-N 0 1 251.330 1.264 40 0 CDABMN Cc1c[nH]nc1C1CCN(Cc2cnn(C)c2)CC1 ZINC000072364255 176379045 /nfs/dbraw/zinc/37/90/45/176379045.db2.gz HLWJUAMVDKIKTD-UHFFFAOYSA-N 0 1 259.357 1.831 40 0 CDABMN OCCN1CCC[C@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072377402 176385564 /nfs/dbraw/zinc/38/55/64/176385564.db2.gz CXQAYBQIKAGLAA-LBPRGKRZSA-N 0 1 286.339 1.139 40 0 CDABMN CCn1nc(C)c2ncnc(N3CCN(CC)CC3)c21 ZINC000057280094 276722666 /nfs/dbraw/zinc/72/26/66/276722666.db2.gz RVHKEBCCBGDBTO-UHFFFAOYSA-N 0 1 274.372 1.297 40 0 CDABMN CN(C)[C@@H]1COC[C@H]1Oc1ncccc1Br ZINC000585654000 1160096357 /nfs/dbraw/zinc/09/63/57/1160096357.db2.gz BHZBUVSKYSLXFF-NXEZZACHSA-N 0 1 287.157 1.552 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccsc2)O1 ZINC000096057527 185077513 /nfs/dbraw/zinc/07/75/13/185077513.db2.gz BKKBZFIIRNBXKS-JHJVBQTASA-N 0 1 280.393 1.616 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096057527 185077515 /nfs/dbraw/zinc/07/75/15/185077515.db2.gz BKKBZFIIRNBXKS-JHJVBQTASA-N 0 1 280.393 1.616 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)N3CCCC3)C2)C1 ZINC000585103055 342212609 /nfs/dbraw/zinc/21/26/09/342212609.db2.gz ONSQJUZVBCNTRW-CQSZACIVSA-N 0 1 295.427 1.635 40 0 CDABMN CN(C)C(=O)CO[C@@H]1Cn2cccc2CN(C2CCC2)C1 ZINC000248053609 362146618 /nfs/dbraw/zinc/14/66/18/362146618.db2.gz XXUGOLJHBWCPDV-OAHLLOKOSA-N 0 1 291.395 1.330 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000107252077 186164449 /nfs/dbraw/zinc/16/44/49/186164449.db2.gz IBPMUFZYKIKQLS-ZJUUUORDSA-N 0 1 266.322 1.012 40 0 CDABMN COc1ccccc1[C@@H]1c2c(C)[nH]nc2C(=O)N1C ZINC000004909006 363265152 /nfs/dbraw/zinc/26/51/52/363265152.db2.gz IOIIGHSEXVEJDD-CYBMUJFWSA-N 0 1 257.293 1.902 40 0 CDABMN COc1cc(OC)cc(-c2n[nH]c(SCC(N)=O)n2)c1 ZINC000019928943 356517245 /nfs/dbraw/zinc/51/72/45/356517245.db2.gz VDJUAYDDEMRSKV-UHFFFAOYSA-N 0 1 294.336 1.066 40 0 CDABMN C[C@H]1CN(C(=O)c2cccc(Br)c2)CCN1 ZINC000067799780 357628618 /nfs/dbraw/zinc/62/86/18/357628618.db2.gz HXZLEGAJVQBZKA-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN CC[C@H](c1nnnn1CCC(C)C)N1CCN(CC)CC1 ZINC000019500635 358097205 /nfs/dbraw/zinc/09/72/05/358097205.db2.gz PGSZBXKXPCNXDP-CQSZACIVSA-N 0 1 294.447 1.808 40 0 CDABMN CC(C)CN1CCc2n[nH]c(C(=O)N3CCCC3)c2C1 ZINC000096187390 358715030 /nfs/dbraw/zinc/71/50/30/358715030.db2.gz NPNRMECJTPKGAH-UHFFFAOYSA-N 0 1 276.384 1.660 40 0 CDABMN Cc1c[nH]c([C@H]2CCCN2CC2(O)CCOCC2)n1 ZINC000257206843 190011762 /nfs/dbraw/zinc/01/17/62/190011762.db2.gz BFCIANYOSLSYDU-GFCCVEGCSA-N 0 1 265.357 1.397 40 0 CDABMN CCCCc1ncc(CN2CC[C@H](O)[C@]3(CCCO3)C2)[nH]1 ZINC000257206732 190011830 /nfs/dbraw/zinc/01/18/30/190011830.db2.gz BESDJBQMUHPESE-HOCLYGCPSA-N 0 1 293.411 1.868 40 0 CDABMN CCn1cc(C(=O)N2CCOC[C@@H]2c2[nH]ncc2C)cn1 ZINC000257222940 190014359 /nfs/dbraw/zinc/01/43/59/190014359.db2.gz DVFQVVOTVGBCFX-GFCCVEGCSA-N 0 1 289.339 1.148 40 0 CDABMN CN(C)Cc1ccnc([C@H]2CCCN2Cc2c[nH]cn2)n1 ZINC000257222316 190014978 /nfs/dbraw/zinc/01/49/78/190014978.db2.gz DSVCLWFJZZECCD-CQSZACIVSA-N 0 1 286.383 1.598 40 0 CDABMN Cc1cc(CN2CC[C@]3(CCN3c3ncccn3)C2)n(C)n1 ZINC000096076139 398070275 /nfs/dbraw/zinc/07/02/75/398070275.db2.gz PQECDKOXLBPWBW-INIZCTEOSA-N 0 1 298.394 1.373 40 0 CDABMN CCN1CCN([C@@H](c2nnnn2C(C)(C)C)C(C)C)CC1 ZINC000035291296 172105916 /nfs/dbraw/zinc/10/59/16/172105916.db2.gz SBOJCEIKQOTPQV-CYBMUJFWSA-N 0 1 294.447 1.763 40 0 CDABMN Cc1cc(=O)c2cc(Cl)ccc2n1Cc1nn[nH]n1 ZINC000040175747 174201861 /nfs/dbraw/zinc/20/18/61/174201861.db2.gz GGECJWJTXJFPTB-UHFFFAOYSA-N 0 1 275.699 1.525 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(S(=O)(=O)C(C)C)C1 ZINC000072361415 176377543 /nfs/dbraw/zinc/37/75/43/176377543.db2.gz RURCNNCFAYYUKQ-LLVKDONJSA-N 0 1 271.386 1.636 40 0 CDABMN Cc1nc([C@H]2CCCN(C)C2)ncc1C(=O)N(C)C ZINC000072370068 176384375 /nfs/dbraw/zinc/38/43/75/176384375.db2.gz SMKVSZIJBJFFBH-NSHDSACASA-N 0 1 262.357 1.296 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cc2c(C)noc2C)C1 ZINC000072386168 176390948 /nfs/dbraw/zinc/39/09/48/176390948.db2.gz WJCALXUVUYGTCA-LBPRGKRZSA-N 0 1 288.351 1.882 40 0 CDABMN CCCS(=O)(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000033286826 276268156 /nfs/dbraw/zinc/26/81/56/276268156.db2.gz CYXYNMSOFRFXOP-ZNMIVQPWSA-N 0 1 298.452 1.556 40 0 CDABMN CNc1ncccc1CN1C[C@H](OC)[C@]2(CCCO2)C1 ZINC000257304835 277306026 /nfs/dbraw/zinc/30/60/26/277306026.db2.gz SNJCZLMIIACHDE-ZFWWWQNUSA-N 0 1 277.368 1.503 40 0 CDABMN C[C@H]1CCCN(c2nc3n[nH]nc3c(N3CCCC3)n2)C1 ZINC000062022669 278344332 /nfs/dbraw/zinc/34/43/32/278344332.db2.gz BPJYOUIZAJXUBY-JTQLQIEISA-N 0 1 287.371 1.584 40 0 CDABMN CO[N-]C(=O)[C@@H]1CCCC[N@H+]1Cc1ccc(F)cc1 ZINC000081523728 293374477 /nfs/dbraw/zinc/37/44/77/293374477.db2.gz PMYDNDPVAMWDDV-ZDUSSCGKSA-N 0 1 266.316 1.858 40 0 CDABMN Cc1cc(CN2CCC3(CNC(=O)C3)CC2)sn1 ZINC000876746365 795450141 /nfs/dbraw/zinc/45/01/41/795450141.db2.gz KQASXILGOZRWJD-UHFFFAOYSA-N 0 1 265.382 1.554 40 0 CDABMN O=C(c1ccco1)N1CCN2C[C@@H](OCC3CC3)C[C@@H]2C1 ZINC000096054999 185075753 /nfs/dbraw/zinc/07/57/53/185075753.db2.gz IAXBEFAQFSYVPF-KGLIPLIRSA-N 0 1 290.363 1.605 40 0 CDABMN COCC[C@H]1COC2(C1)CCN(Cc1nccn1C)CC2 ZINC000096072973 185088472 /nfs/dbraw/zinc/08/84/72/185088472.db2.gz YSUQNJFHMBRSAM-CQSZACIVSA-N 0 1 293.411 1.828 40 0 CDABMN CN1C[C@@]2(CC1=O)COCCN(Cc1cccc(F)c1)C2 ZINC000585103434 342212706 /nfs/dbraw/zinc/21/27/06/342212706.db2.gz CFNXTBANYRJVDD-MRXNPFEDSA-N 0 1 292.354 1.506 40 0 CDABMN OCC[N@H+]1CCC[C@H](O)[C@@H]1Cc1ccc(Cl)cc1 ZINC000585269209 342255074 /nfs/dbraw/zinc/25/50/74/342255074.db2.gz LRUMYEFUZJGCOO-KBPBESRZSA-N 0 1 269.772 1.700 40 0 CDABMN CO[C@H]1CC[N@@H+](CC(=O)[O-])C[C@H]1Cc1cccc(F)c1 ZINC000585273108 342255854 /nfs/dbraw/zinc/25/58/54/342255854.db2.gz ANOUDQJYIRVBNF-OCCSQVGLSA-N 0 1 281.327 1.790 40 0 CDABMN Cc1csc(CN2CCC[C@]3(CCNC3=O)CC2)n1 ZINC000108525625 186221354 /nfs/dbraw/zinc/22/13/54/186221354.db2.gz QDMHAJPFWOMLBX-AWEZNQCLSA-N 0 1 279.409 1.944 40 0 CDABMN O=C(Nc1cc(C2CC2)ccn1)[C@@H]1CCc2[nH]nnc2C1 ZINC000292224034 198209254 /nfs/dbraw/zinc/20/92/54/198209254.db2.gz MMZQNWXWVSCACH-LLVKDONJSA-N 0 1 283.335 1.821 40 0 CDABMN O=C(Nc1cc(C2CC2)ccn1)[C@@H]1CCc2nn[nH]c2C1 ZINC000292224034 198209255 /nfs/dbraw/zinc/20/92/55/198209255.db2.gz MMZQNWXWVSCACH-LLVKDONJSA-N 0 1 283.335 1.821 40 0 CDABMN C[C@H]1CCC[C@@H]1OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000035093048 355958483 /nfs/dbraw/zinc/95/84/83/355958483.db2.gz NOPQVBCPBSUPGR-AHDPXTMNSA-N 0 1 271.401 1.662 40 0 CDABMN O[C@]12c3ccccc3[C@@H]1CCC[C@H]2N1CCOCC1 ZINC000031851964 356770875 /nfs/dbraw/zinc/77/08/75/356770875.db2.gz DRXFQSHRXGDRHM-ARFHVFGLSA-N 0 1 259.349 1.856 40 0 CDABMN COCCN1C[C@@H]2[C@H](C1)OCCN2Cc1ccc(C)o1 ZINC000096248810 358726886 /nfs/dbraw/zinc/72/68/86/358726886.db2.gz OVAHZBLSSFGDNO-CABCVRRESA-N 0 1 280.368 1.119 40 0 CDABMN O=S(=O)(C1CC1)N1C[C@H]2c3ccccc3CN[C@@H]2C1 ZINC000096268940 358731666 /nfs/dbraw/zinc/73/16/66/358731666.db2.gz LWAUJUOIWZDCPO-UONOGXRCSA-N 0 1 278.377 1.050 40 0 CDABMN Cc1cccc2c1ncnc2N1CCN(CCO)CC1 ZINC000301686439 364327790 /nfs/dbraw/zinc/32/77/90/364327790.db2.gz USPLUEPKOCLHIC-UHFFFAOYSA-N 0 1 272.352 1.053 40 0 CDABMN COC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)CC1 ZINC000085345235 284039391 /nfs/dbraw/zinc/03/93/91/284039391.db2.gz XLRCAKOWVBJGHA-SECBINFHSA-N 0 1 271.313 1.376 40 0 CDABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1cccs1 ZINC000015707155 284192801 /nfs/dbraw/zinc/19/28/01/284192801.db2.gz XRQQMSJQYLBQKG-LBPRGKRZSA-N 0 1 277.349 1.571 40 0 biogenic,in-vitro CDABMN CCN(C(=O)OC(C)(C)C)[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410575 284193964 /nfs/dbraw/zinc/19/39/64/284193964.db2.gz PPQQLTBMVQSZJD-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN O=C(Nc1nc2c(s1)CNCC2)NC1CCCC1 ZINC000075172843 284419664 /nfs/dbraw/zinc/41/96/64/284419664.db2.gz ZVVVOGKADKPYNX-UHFFFAOYSA-N 0 1 266.370 1.853 40 0 CDABMN CCN(CC)Cc1nc(C2(O)CCN(C)CC2)cs1 ZINC000225462964 374464943 /nfs/dbraw/zinc/46/49/43/374464943.db2.gz RQZOUXPAAFRHOM-UHFFFAOYSA-N 0 1 283.441 1.898 40 0 biogenic,in-vitro CDABMN Cn1cnc2c1[C@@H](COCc1cccnc1)NCC2 ZINC000306131775 374970577 /nfs/dbraw/zinc/97/05/77/374970577.db2.gz KPJBMFXKTCPSQB-CYBMUJFWSA-N 0 1 258.325 1.219 40 0 CDABMN COCC(=O)N1CCN(C[C@@H](C)Cc2ccccc2)CC1 ZINC000132171330 375406622 /nfs/dbraw/zinc/40/66/22/375406622.db2.gz XRBUKSRLEGEFCN-HNNXBMFYSA-N 0 1 290.407 1.656 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(S(=O)(=O)N2CCCC2)C1 ZINC000257291071 190027463 /nfs/dbraw/zinc/02/74/63/190027463.db2.gz QFMUHRPWIJKAHW-LBPRGKRZSA-N 0 1 298.412 1.238 40 0 CDABMN O[C@H]1CCN(Cc2cnc[nH]2)CC[C@@H]1Oc1cccnc1 ZINC000257293155 190028533 /nfs/dbraw/zinc/02/85/33/190028533.db2.gz QOJGZGNGKLJZAC-GJZGRUSLSA-N 0 1 288.351 1.209 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000257309990 190032188 /nfs/dbraw/zinc/03/21/88/190032188.db2.gz UDFZXMLPKASHJI-GFCCVEGCSA-N 0 1 287.367 1.547 40 0 CDABMN O=C(c1cncs1)N1CCC[C@@H]1c1cc(CCO)[nH]n1 ZINC000257321149 190033570 /nfs/dbraw/zinc/03/35/70/190033570.db2.gz WAHCGGDWYXXUGS-LLVKDONJSA-N 0 1 292.364 1.378 40 0 CDABMN CCc1cc(C(=O)N2CC[C@H](c3[nH]ncc3C)C2)no1 ZINC000257337991 190036729 /nfs/dbraw/zinc/03/67/29/190036729.db2.gz YVIQOQMVQUSOER-JTQLQIEISA-N 0 1 274.324 1.898 40 0 CDABMN O=C(c1[nH]nc2ccccc21)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257296330 296301511 /nfs/dbraw/zinc/30/15/11/296301511.db2.gz RCHRWLMNNYMPAH-ZDUSSCGKSA-N 0 1 297.318 1.500 40 0 CDABMN CO[C@@]1(C)C[C@H](NC(=O)c2[nH]nc3c2CCC3)C1(C)C ZINC000073269116 390913716 /nfs/dbraw/zinc/91/37/16/390913716.db2.gz ODPJPDIXVNTTKC-NHYWBVRUSA-N 0 1 277.368 1.832 40 0 CDABMN CCOC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218005195 130765260 /nfs/dbraw/zinc/76/52/60/130765260.db2.gz XTTILHAPXQSDJK-VXGBXAGGSA-N 0 1 289.784 1.620 40 0 CDABMN CCc1ccc2[nH]cc(C(=O)NCCOC)c(=O)c2c1 ZINC000004861624 170032365 /nfs/dbraw/zinc/03/23/65/170032365.db2.gz XGGQCJCDBJPTQV-UHFFFAOYSA-N 0 1 274.320 1.467 40 0 CDABMN O=C(c1ccc(Br)cc1)[C@@H]1CCNC1=O ZINC000040448337 174265552 /nfs/dbraw/zinc/26/55/52/174265552.db2.gz QXZJMPTUCLHTNU-VIFPVBQESA-N 0 1 268.110 1.768 40 0 CDABMN COC[C@@H]1CN(Cc2ccccn2)CCN(C(C)=O)C1 ZINC000072343692 176371891 /nfs/dbraw/zinc/37/18/91/176371891.db2.gz XMIHMWMIMPQJEE-CQSZACIVSA-N 0 1 277.368 1.008 40 0 CDABMN Cc1cn[nH]c1C1CCN(C(=O)c2cnccn2)CC1 ZINC000072363939 176379120 /nfs/dbraw/zinc/37/91/20/176379120.db2.gz JWVKKTQILOWWBS-UHFFFAOYSA-N 0 1 271.324 1.528 40 0 CDABMN CC(C)CN1CCO[C@@H](COC(=O)c2ccnc(F)c2)C1 ZINC000077957496 177312702 /nfs/dbraw/zinc/31/27/02/177312702.db2.gz OWEZPQRLKRHDLB-CYBMUJFWSA-N 0 1 296.342 1.734 40 0 CDABMN O=C(c1cnccn1)N1CCNC[C@H]1c1ccccc1 ZINC000062664417 280232460 /nfs/dbraw/zinc/23/24/60/280232460.db2.gz XVKQRRFIXHKJOZ-AWEZNQCLSA-N 0 1 268.320 1.263 40 0 CDABMN CC1(C)COc2ccc(/C=C3/NC(=O)NC3=O)cc2OC1 ZINC000225370227 281298653 /nfs/dbraw/zinc/29/86/53/281298653.db2.gz FJYXWGSCSDBSLZ-BJMVGYQFSA-N 0 1 288.303 1.664 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnc(C)cn1 ZINC000257254194 302329790 /nfs/dbraw/zinc/32/97/90/302329790.db2.gz KCDGFELECICPNY-LBPRGKRZSA-N 0 1 287.323 1.030 40 0 CDABMN CC1(C)O[C@@H]2CN(Cc3ccccc3)[C@@H](CO)[C@@H]2O1 ZINC000036406655 1165751123 /nfs/dbraw/zinc/75/11/23/1165751123.db2.gz AUVSIAZDYGROKK-MJBXVCDLSA-N 0 1 263.337 1.383 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2cccnc2)N1c1cccnc1 ZINC000096055706 185076530 /nfs/dbraw/zinc/07/65/30/185076530.db2.gz CZAWBDCTCNMHAY-JKSUJKDBSA-N 0 1 294.358 1.856 40 0 CDABMN CN1CCOCC12CCN(Cc1nccs1)CC2 ZINC000096074707 185088533 /nfs/dbraw/zinc/08/85/33/185088533.db2.gz IBEPXRVIRKKKFZ-UHFFFAOYSA-N 0 1 267.398 1.440 40 0 CDABMN CN1CC2(C1)C[C@@H](OCc1cccnc1)CS2 ZINC000585105212 342212859 /nfs/dbraw/zinc/21/28/59/342212859.db2.gz QIMLVIFWRMRSFJ-GFCCVEGCSA-N 0 1 250.367 1.788 40 0 CDABMN COCc1nc2n(n1)C[C@H](NCc1ccc(Cl)o1)CC2 ZINC000332229532 362425997 /nfs/dbraw/zinc/42/59/97/362425997.db2.gz LUPHMVFIQCKPRL-SECBINFHSA-N 0 1 296.758 1.776 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1cncs1 ZINC000257224371 362578369 /nfs/dbraw/zinc/57/83/69/362578369.db2.gz FBOBTGHXUWFFBU-LLVKDONJSA-N 0 1 264.354 1.748 40 0 CDABMN O=C(NCCc1nc(-c2cccnc2)n[nH]1)N1CCCC1 ZINC000012338268 356294047 /nfs/dbraw/zinc/29/40/47/356294047.db2.gz CKBDVUCIEZPLMH-UHFFFAOYSA-N 0 1 286.339 1.215 40 0 CDABMN O=C(NCCc1n[nH]c(-c2cccnc2)n1)N1CCCC1 ZINC000012338268 356294051 /nfs/dbraw/zinc/29/40/51/356294051.db2.gz CKBDVUCIEZPLMH-UHFFFAOYSA-N 0 1 286.339 1.215 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393366 356990152 /nfs/dbraw/zinc/99/01/52/356990152.db2.gz UKOPSFUVJSBORK-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN Cc1nc2c(cc1C(=O)[O-])CC[N@H+]([C@@H]1CCOC1)CC2 ZINC000096067473 358707143 /nfs/dbraw/zinc/70/71/43/358707143.db2.gz PBPKMEHVVQTREG-GFCCVEGCSA-N 0 1 276.336 1.278 40 0 CDABMN CN1CCO[C@@H]2CCN(C(=O)Cc3ccsc3)CC[C@H]21 ZINC000096249247 358726915 /nfs/dbraw/zinc/72/69/15/358726915.db2.gz FALPQJAWYHQSDC-ZIAGYGMSSA-N 0 1 294.420 1.612 40 0 CDABMN COCc1[nH]nc2c1CN(C(=O)c1ccncc1)C2 ZINC000096260212 358729577 /nfs/dbraw/zinc/72/95/77/358729577.db2.gz YELQGHPBBUKLDL-UHFFFAOYSA-N 0 1 258.281 1.107 40 0 CDABMN N=C1Nc2nc(=O)c3ccccc3n2[C@H](c2ccco2)N1 ZINC000022225439 283409767 /nfs/dbraw/zinc/40/97/67/283409767.db2.gz YNNNYQPWWKKOII-LLVKDONJSA-N 0 1 281.275 1.277 40 0 CDABMN CN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C ZINC000012530195 367765841 /nfs/dbraw/zinc/76/58/41/367765841.db2.gz MPGPPDOIFHQWLU-HNNXBMFYSA-N 0 1 284.363 1.425 40 0 biogenic,in-vitro CDABMN Cc1nc([C@H]2CCCCCN2C(=O)Cc2ccn[nH]2)no1 ZINC000378606453 372022650 /nfs/dbraw/zinc/02/26/50/372022650.db2.gz IZLZARIOTMPLRL-GFCCVEGCSA-N 0 1 289.339 1.788 40 0 CDABMN Cc1cc(C)nc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257208804 190011940 /nfs/dbraw/zinc/01/19/40/190011940.db2.gz BNQMICZYJXYYQP-CYBMUJFWSA-N 0 1 273.340 1.390 40 0 CDABMN CO[C@@H]1CCC[C@@H](NC(=O)c2n[nH]c3ccccc32)[C@H]1O ZINC000257224464 190015413 /nfs/dbraw/zinc/01/54/13/190015413.db2.gz FBYIFSCAQPDFRL-YRGRVCCFSA-N 0 1 289.335 1.221 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cn(C)nc2C)C1 ZINC000257226832 190015746 /nfs/dbraw/zinc/01/57/46/190015746.db2.gz FMJQPBQIULVSGL-GFCCVEGCSA-N 0 1 287.367 1.780 40 0 CDABMN COc1ccc([C@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])c(OC)c1 ZINC000217667667 375701449 /nfs/dbraw/zinc/70/14/49/375701449.db2.gz XIUAEWDUYITPRE-NEPJUHHUSA-N 0 1 265.309 1.434 40 0 CDABMN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCN(Cc2ccco2)C1 ZINC000257269717 190023973 /nfs/dbraw/zinc/02/39/73/190023973.db2.gz MRBYRVUNCKKYIP-LLVKDONJSA-N 0 1 288.351 1.694 40 0 CDABMN CCOCCN1CCCC[C@@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257328643 190035171 /nfs/dbraw/zinc/03/51/71/190035171.db2.gz XGNZVPSTLJCTPK-CYBMUJFWSA-N 0 1 290.367 1.998 40 0 CDABMN CCn1nnc(C)c1CN1CCS[C@H](C)CC1 ZINC000336208373 151360585 /nfs/dbraw/zinc/36/05/85/151360585.db2.gz FWVLFSNGELXIIL-SNVBAGLBSA-N 0 1 254.403 1.934 40 0 CDABMN COCCNC(=O)c1c[nH]c2cc(C)ccc2c1=O ZINC000004861607 170032418 /nfs/dbraw/zinc/03/24/18/170032418.db2.gz KBJVRSPARWPLPI-UHFFFAOYSA-N 0 1 260.293 1.213 40 0 CDABMN Cc1nc(CCC(=O)[O-])cc([C@H]2CCC[N@H+](C)C2)n1 ZINC000072344338 176373303 /nfs/dbraw/zinc/37/33/03/176373303.db2.gz WDTACPUVPYBARC-NSHDSACASA-N 0 1 263.341 1.611 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)C1CCOCC1 ZINC000072364372 176379799 /nfs/dbraw/zinc/37/97/99/176379799.db2.gz JTUDORFFGLYOOH-GFCCVEGCSA-N 0 1 263.341 1.808 40 0 CDABMN CCNC(=O)c1cc(C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072369340 176383959 /nfs/dbraw/zinc/38/39/59/176383959.db2.gz PEKHDQRPUNSAAA-LLVKDONJSA-N 0 1 262.357 1.344 40 0 CDABMN Cc1nc(NCC2CCOCC2)cc([C@@H]2CNCCO2)n1 ZINC000072386950 176392613 /nfs/dbraw/zinc/39/26/13/176392613.db2.gz XXFCIQNXZCQIJI-AWEZNQCLSA-N 0 1 292.383 1.284 40 0 CDABMN Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)Cn2cccn2)C1 ZINC000072388802 176393784 /nfs/dbraw/zinc/39/37/84/176393784.db2.gz ZPKPBPLHFPRANW-HNNXBMFYSA-N 0 1 287.367 1.495 40 0 CDABMN COc1ccccc1C[C@@H](C)CC(=O)NCc1nnc[nH]1 ZINC000078657319 177367322 /nfs/dbraw/zinc/36/73/22/177367322.db2.gz HQXIFRDIGSGNOX-LLVKDONJSA-N 0 1 288.351 1.698 40 0 CDABMN C[C@@H]1[C@H](N)C(=O)N1c1ccc(Br)cc1 ZINC000225776574 278098304 /nfs/dbraw/zinc/09/83/04/278098304.db2.gz NUKWKOBBKZXUHN-MUWHJKNJSA-N 0 1 255.115 1.512 40 0 CDABMN CO[C@@]1(C)C[C@@H](Nc2ncnc3[nH]cnc32)C1(C)C ZINC000075064541 294154352 /nfs/dbraw/zinc/15/43/52/294154352.db2.gz DUHMXAMFXYLEAH-OQPBUACISA-N 0 1 261.329 1.968 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1ccoc1 ZINC000096083139 185091951 /nfs/dbraw/zinc/09/19/51/185091951.db2.gz IKRPSGXTDZHOHC-KGLIPLIRSA-N 0 1 278.352 1.491 40 0 CDABMN COCCN1CC[C@@H]2CN(C(=O)c3c(C)noc3C)C[C@@H]21 ZINC000585108610 342213271 /nfs/dbraw/zinc/21/32/71/342213271.db2.gz LRDXYQXRNUJEKI-OLZOCXBDSA-N 0 1 293.367 1.084 40 0 CDABMN COC(=O)c1ccc(Cl)cc1N1CCN(C)CC1 ZINC000575436875 539067794 /nfs/dbraw/zinc/06/77/94/539067794.db2.gz UXKUTRFZEYRKQY-UHFFFAOYSA-N 0 1 268.744 1.878 40 0 CDABMN C[C@@H]1CCc2[nH]nc(CC3CC(=O)NC(=O)C3)c2C1 ZINC000005425126 356053815 /nfs/dbraw/zinc/05/38/15/356053815.db2.gz GVSBETTZOOUJNC-MRVPVSSYSA-N 0 1 261.325 1.130 40 0 CDABMN CCOC(=O)[C@H]1CCCN(Cc2cnn(C)c2)C1 ZINC000012396461 356297790 /nfs/dbraw/zinc/29/77/90/356297790.db2.gz FQHLJVSSOPTSPG-LBPRGKRZSA-N 0 1 251.330 1.195 40 0 CDABMN C[N@H+]1CCc2[n-]n3c(nc(C(F)(F)F)cc3=O)c2C1 ZINC000219780512 283171114 /nfs/dbraw/zinc/17/11/14/283171114.db2.gz XZPFGVUVASJDPT-UHFFFAOYSA-N 0 1 272.230 1.029 40 0 CDABMN CC(C)(C)OC(=O)N1CC[C@H]([N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079394544 358069035 /nfs/dbraw/zinc/06/90/35/358069035.db2.gz PPCUFCVJXKAROI-NSHDSACASA-N 0 1 284.356 1.545 40 0 CDABMN Cc1nnc(C[C@H]2C[C@H]3CN(Cc4ccoc4)C[C@H]3O2)o1 ZINC000096215980 358721474 /nfs/dbraw/zinc/72/14/74/358721474.db2.gz AQMOIDXWULQUCB-BFHYXJOUSA-N 0 1 289.335 1.803 40 0 CDABMN CCCN1C[C@@H]2[C@H](C1)Oc1ncccc1C(=O)N2C ZINC000514289639 360119936 /nfs/dbraw/zinc/11/99/36/360119936.db2.gz MPIFQIDBIZUFJK-NEPJUHHUSA-N 0 1 261.325 1.009 40 0 biogenic,in-vitro CDABMN Cc1ccc(-n2cccc2/C=C2/NC(=O)NC2=O)cc1 ZINC000409042267 363864159 /nfs/dbraw/zinc/86/41/59/363864159.db2.gz MAQRWIQXGYAVKJ-UKTHLTGXSA-N 0 1 267.288 1.966 40 0 CDABMN C[C@H]1[C@H](N)C(=O)N1c1ccc(Br)cc1 ZINC000225776592 291303686 /nfs/dbraw/zinc/30/36/86/291303686.db2.gz NUKWKOBBKZXUHN-RCOVLWMOSA-N 0 1 255.115 1.512 40 0 CDABMN Cn1nccc1C(=O)N1CCC(c2cnc[nH]2)CC1 ZINC000333172330 205090985 /nfs/dbraw/zinc/09/09/85/205090985.db2.gz QCJDFJKAAMDBKZ-UHFFFAOYSA-N 0 1 259.313 1.163 40 0 CDABMN C[C@@H]1CCCC[C@H]1C(=O)Nc1nn[nH]c1C(=O)NC1CC1 ZINC000333322476 205217814 /nfs/dbraw/zinc/21/78/14/205217814.db2.gz BEXKXDJERRRJAD-PSASIEDQSA-N 0 1 291.355 1.462 40 0 CDABMN CO[C@H]1CN(Cc2cnn(C)c2)CC[C@@]12CCCO2 ZINC000257226934 190015337 /nfs/dbraw/zinc/01/53/37/190015337.db2.gz FMUNDACWBCJZGP-KBPBESRZSA-N 0 1 265.357 1.190 40 0 CDABMN Cc1cncc([C@@H]2CCCN2C(=O)c2ccn[nH]2)n1 ZINC000257229411 190016371 /nfs/dbraw/zinc/01/63/71/190016371.db2.gz FXZTTZMIJNXDIB-LBPRGKRZSA-N 0 1 257.297 1.485 40 0 CDABMN COCCC(=O)N1CCNC[C@H]1c1ccc(OC)cc1 ZINC000257255438 190021073 /nfs/dbraw/zinc/02/10/73/190021073.db2.gz KHMBUQZIZQVSFZ-AWEZNQCLSA-N 0 1 278.352 1.205 40 0 CDABMN Cc1c[nH]c([C@H]2CCCN(CC(=O)N3CCCC3)C2)n1 ZINC000257330363 190034798 /nfs/dbraw/zinc/03/47/98/190034798.db2.gz XOBAEPIRNPEXIE-ZDUSSCGKSA-N 0 1 276.384 1.520 40 0 CDABMN CCOCCN1CCCC[C@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257328644 190034864 /nfs/dbraw/zinc/03/48/64/190034864.db2.gz XGNZVPSTLJCTPK-ZDUSSCGKSA-N 0 1 290.367 1.998 40 0 CDABMN CN1CCN([C@H]2c3ccccc3OC(C)(C)[C@H]2O)CC1 ZINC000019366513 390226991 /nfs/dbraw/zinc/22/69/91/390226991.db2.gz BKTHJGILZXJQLV-GJZGRUSLSA-N 0 1 276.380 1.507 40 0 CDABMN CC[C@H]([C@@H](N)c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524996 390539549 /nfs/dbraw/zinc/53/95/49/390539549.db2.gz IUGKMHOOMJXAFA-OLZOCXBDSA-N 0 1 271.382 1.908 40 0 CDABMN CC[C@@H]([C@H](N)c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524990 390540005 /nfs/dbraw/zinc/54/00/05/390540005.db2.gz IUGKMHOOMJXAFA-QWHCGFSZSA-N 0 1 271.382 1.908 40 0 CDABMN COC(=O)c1cnc(N2CCN(C(C)C)CC2)cc1C ZINC000072223697 390624149 /nfs/dbraw/zinc/62/41/49/390624149.db2.gz JXGBYKIJKWEVNT-UHFFFAOYSA-N 0 1 277.368 1.707 40 0 CDABMN COc1cccc([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c1OC ZINC000242498651 393195665 /nfs/dbraw/zinc/19/56/65/393195665.db2.gz HLOBQAHKUUHIKN-GHMZBOCLSA-N 0 1 265.309 1.434 40 0 CDABMN Cc1ccc(S(=O)(=O)NCc2ccc(CN)o2)cc1 ZINC000004993573 170051495 /nfs/dbraw/zinc/05/14/95/170051495.db2.gz URXGYKBCPOYPTE-UHFFFAOYSA-N 0 1 280.349 1.525 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000006706989 170230939 /nfs/dbraw/zinc/23/09/39/170230939.db2.gz KFBHMHJCMLCQKM-UHFFFAOYSA-N 0 1 293.348 1.903 40 0 CDABMN O=S(=O)(NCC1CCN(Cc2ccco2)CC1)C1CC1 ZINC000038584086 174148801 /nfs/dbraw/zinc/14/88/01/174148801.db2.gz UTLSFPTUZKHDFP-UHFFFAOYSA-N 0 1 298.408 1.573 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1c[nH]nc1C ZINC000072364165 176378993 /nfs/dbraw/zinc/37/89/93/176378993.db2.gz FOBZCHZHZFNJBE-NSHDSACASA-N 0 1 259.313 1.727 40 0 CDABMN Cc1cccc(OC[C@@H]2CCCN(CC(N)=O)C2)c1 ZINC000072367783 176382777 /nfs/dbraw/zinc/38/27/77/176382777.db2.gz HXMIWBPHZSSUQU-CYBMUJFWSA-N 0 1 262.353 1.571 40 0 CDABMN O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCN2CCCC[C@@H]2C1 ZINC001547139904 974833591 /nfs/dbraw/zinc/83/35/91/974833591.db2.gz GSVVZNYQAGBDOE-YJNKXOJESA-N 0 1 260.381 1.895 40 0 CDABMN C[C@H](CO)N1CCN(c2cnc3ccccc3n2)CC1 ZINC000078495648 362112126 /nfs/dbraw/zinc/11/21/26/362112126.db2.gz DTEGLVJMAAKVJI-GFCCVEGCSA-N 0 1 272.352 1.133 40 0 CDABMN CC(C)NC(=O)C[C@H]1[C@H]2CN(Cc3cnn(C)c3)C[C@@H]12 ZINC000107745854 186189121 /nfs/dbraw/zinc/18/91/21/186189121.db2.gz CXBFRXBQHVEJIP-BTTYYORXSA-N 0 1 276.384 1.013 40 0 CDABMN CCn1ccc(NS(=O)(=O)Cc2ccccc2)n1 ZINC000014248929 366140691 /nfs/dbraw/zinc/14/06/91/366140691.db2.gz OZMKKYPXPUQWLQ-UHFFFAOYSA-N 0 1 265.338 1.845 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392326 356989529 /nfs/dbraw/zinc/98/95/29/356989529.db2.gz LFPJEBZZLOEOJX-JTQLQIEISA-N 0 1 272.345 1.260 40 0 CDABMN CC(C)(C)OC(=O)N(C1CC1)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410745 356992128 /nfs/dbraw/zinc/99/21/28/356992128.db2.gz QZNBZCUDEMDTEA-NSHDSACASA-N 0 1 284.356 1.545 40 0 CDABMN CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)[O-] ZINC000079410417 356992382 /nfs/dbraw/zinc/99/23/82/356992382.db2.gz GKQDTAZDQABDDV-JTQLQIEISA-N 0 1 272.345 1.450 40 0 CDABMN O=C(CCc1cnc[nH]1)N1CCN(c2cccs2)CC1 ZINC000193511921 358299856 /nfs/dbraw/zinc/29/98/56/358299856.db2.gz UBPKENBFFOOJAF-UHFFFAOYSA-N 0 1 290.392 1.753 40 0 CDABMN C[N@H+]1CCc2cc(C(=O)[O-])c(NCC3CC3)nc2CC1 ZINC000096189578 358716542 /nfs/dbraw/zinc/71/65/42/358716542.db2.gz CZYNMWGAUBLCMR-UHFFFAOYSA-N 0 1 275.352 1.632 40 0 CDABMN Cc1cc(C(=O)NCc2nc3ccc(F)cc3[nH]2)no1 ZINC000080870734 364798388 /nfs/dbraw/zinc/79/83/88/364798388.db2.gz YDGSIOHBPJQGAS-UHFFFAOYSA-N 0 1 274.255 1.928 40 0 CDABMN CCOC[C@H]1CCN(C)C2(CN(C(=O)C3CCC3)C2)C1 ZINC000306127133 374968159 /nfs/dbraw/zinc/96/81/59/374968159.db2.gz FPFIGXKVLARIJS-ZDUSSCGKSA-N 0 1 280.412 1.746 40 0 CDABMN O[C@H]1CCN(Cc2ccc(F)cc2)C[C@@]12CCCO2 ZINC000257230916 190016555 /nfs/dbraw/zinc/01/65/55/190016555.db2.gz GEMNEHRELGWSPO-GJZGRUSLSA-N 0 1 265.328 1.942 40 0 CDABMN CC(=O)N1CCN(Cc2cnc[nH]2)[C@H](c2ccccc2)C1 ZINC000257256111 190021403 /nfs/dbraw/zinc/02/14/03/190021403.db2.gz KKDMAESWSVMCTF-INIZCTEOSA-N 0 1 284.363 1.815 40 0 CDABMN CNc1cccc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257256078 190021418 /nfs/dbraw/zinc/02/14/18/190021418.db2.gz KKAHZAKDLOPXCI-CYBMUJFWSA-N 0 1 273.340 1.420 40 0 CDABMN CC(C)n1nccc1CN1CCC2(CC1)OCCC[C@H]2O ZINC000257263379 190022006 /nfs/dbraw/zinc/02/20/06/190022006.db2.gz LPQBHQLSKPAQRJ-OAHLLOKOSA-N 0 1 293.411 1.970 40 0 CDABMN CCc1n[nH]c(Sc2c(N)cc(C(N)=O)cc2Cl)n1 ZINC000070462522 377035236 /nfs/dbraw/zinc/03/52/36/377035236.db2.gz OORDXRGATBGSQH-UHFFFAOYSA-N 0 1 297.771 1.853 40 0 CDABMN CCc1nc(Sc2c(N)cc(C(N)=O)cc2Cl)n[nH]1 ZINC000070462522 377035247 /nfs/dbraw/zinc/03/52/47/377035247.db2.gz OORDXRGATBGSQH-UHFFFAOYSA-N 0 1 297.771 1.853 40 0 CDABMN CCCOC(=O)c1ccc(N2CCN(CC)CC2)c(N)c1 ZINC000070461627 377035463 /nfs/dbraw/zinc/03/54/63/377035463.db2.gz ZJMVWRMOHXTWAG-UHFFFAOYSA-N 0 1 291.395 1.978 40 0 CDABMN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CN1CCCCCC1 ZINC000095394550 284989664 /nfs/dbraw/zinc/98/96/64/284989664.db2.gz AFAZTTCPOISWOF-KPWCQOOUSA-N 0 1 274.364 1.627 40 0 CDABMN Cc1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1 ZINC000006694333 170226747 /nfs/dbraw/zinc/22/67/47/170226747.db2.gz RFLBGUBESCTFJO-UHFFFAOYSA-N 0 1 265.338 1.239 40 0 CDABMN CCn1ccc(C[NH+]2CCC(CC(=O)[O-])CC2)n1 ZINC000012398828 170485214 /nfs/dbraw/zinc/48/52/14/170485214.db2.gz FJXOTIBEHGJFEN-UHFFFAOYSA-N 0 1 251.330 1.590 40 0 CDABMN CCn1cc(CNCc2ccc(O)c(OC)c2)cn1 ZINC000020352613 171156841 /nfs/dbraw/zinc/15/68/41/171156841.db2.gz OKHXNPCFPZCJIR-UHFFFAOYSA-N 0 1 261.325 1.907 40 0 CDABMN O=c1ccn(Cc2nn[nH]n2)c2cc(C(F)(F)F)ccc12 ZINC000040164064 174197116 /nfs/dbraw/zinc/19/71/16/174197116.db2.gz GFSFZGSSAXSQII-UHFFFAOYSA-N 0 1 295.224 1.582 40 0 CDABMN Cc1cc(C)nc(N2CCC[C@H]2c2cc(CO)[nH]n2)n1 ZINC000072364048 176379036 /nfs/dbraw/zinc/37/90/36/176379036.db2.gz XZBLBORVQSVKNR-ZDUSSCGKSA-N 0 1 273.340 1.650 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1cccc(=O)[nH]1 ZINC000072369269 176383692 /nfs/dbraw/zinc/38/36/92/176383692.db2.gz GCOBOSGIQNVOKG-LLVKDONJSA-N 0 1 272.308 1.384 40 0 CDABMN CCc1ccccc1OCC(=O)NCc1n[nH]c(C)n1 ZINC000078603811 177359227 /nfs/dbraw/zinc/35/92/27/177359227.db2.gz AXSAHAMHJRNVIZ-UHFFFAOYSA-N 0 1 274.324 1.371 40 0 CDABMN CN1CCN(c2nn3cnnc3c3ccccc32)CC1 ZINC000027913317 273901458 /nfs/dbraw/zinc/90/14/58/273901458.db2.gz OBQLYQCGNKHDIJ-UHFFFAOYSA-N 0 1 268.324 1.029 40 0 CDABMN CCN1CCOCC12CCN(c1cnccn1)CC2 ZINC000096226156 276204182 /nfs/dbraw/zinc/20/41/82/276204182.db2.gz ZWWLQLAKGUWHRO-UHFFFAOYSA-N 0 1 262.357 1.168 40 0 CDABMN CN(C)CC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000257197992 282059102 /nfs/dbraw/zinc/05/91/02/282059102.db2.gz PIMXJHXUJSVPCG-LBPRGKRZSA-N 0 1 299.415 1.454 40 0 CDABMN O=C([O-])[C@H](c1ccsc1)[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000568402531 294030369 /nfs/dbraw/zinc/03/03/69/294030369.db2.gz LVSBTUDUCQRVQA-NEPJUHHUSA-N 0 1 292.364 1.802 40 0 CDABMN O=C([O-])[C@H](c1ccsc1)[N@H+]1CCC[C@@H](n2cncn2)C1 ZINC000568402531 294030373 /nfs/dbraw/zinc/03/03/73/294030373.db2.gz LVSBTUDUCQRVQA-NEPJUHHUSA-N 0 1 292.364 1.802 40 0 CDABMN Cc1cc(N2CC(C(=O)[O-])C2)nc([C@@H]2CCC[N@H+](C)C2)n1 ZINC000072365201 301331580 /nfs/dbraw/zinc/33/15/80/301331580.db2.gz PIVJFARWEDRIKW-LLVKDONJSA-N 0 1 290.367 1.115 40 0 CDABMN CCCOc1ccccc1-c1n[nH]c(SCC(N)=O)n1 ZINC000026505527 1165704794 /nfs/dbraw/zinc/70/47/94/1165704794.db2.gz VBERQXSCTVPRFZ-UHFFFAOYSA-N 0 1 292.364 1.838 40 0 CDABMN OC[C@H]1CCn2nccc2C[N@H+]1CCc1ccccc1 ZINC000585097387 342211479 /nfs/dbraw/zinc/21/14/79/342211479.db2.gz KOVSWBFZOVPGIX-MRXNPFEDSA-N 0 1 271.364 1.692 40 0 CDABMN COCc1nnc2n1CCN(Cc1ccco1)[C@H](C)C2 ZINC000585097091 342211905 /nfs/dbraw/zinc/21/19/05/342211905.db2.gz FQQOGILJRPCNFV-LLVKDONJSA-N 0 1 276.340 1.464 40 0 CDABMN COC[C@@H]1CCN(C)C2(CN(c3cc(OC)ncn3)C2)C1 ZINC000248083977 362149491 /nfs/dbraw/zinc/14/94/91/362149491.db2.gz AVNKHVXUCZWPAR-GFCCVEGCSA-N 0 1 292.383 1.032 40 0 CDABMN Cc1cccc(N2CCC[C@H](CN3CCOCC3)C2)n1 ZINC000157534051 136396387 /nfs/dbraw/zinc/39/63/87/136396387.db2.gz HCMUEQPGEAZINA-OAHLLOKOSA-N 0 1 275.396 1.939 40 0 CDABMN COCc1ccc([C@H]2CCCN2C[C@](C)(O)C(C)=O)o1 ZINC000332386903 362500556 /nfs/dbraw/zinc/50/05/56/362500556.db2.gz QCEOFVMKDGVYEC-HIFRSBDPSA-N 0 1 281.352 1.903 40 0 CDABMN OC1CCN(Cc2ccnc(-c3cccnc3)n2)CC1 ZINC000019341307 356480718 /nfs/dbraw/zinc/48/07/18/356480718.db2.gz RWBCZIXZRLQRGC-UHFFFAOYSA-N 0 1 270.336 1.495 40 0 CDABMN CN1CCN([C@@H]2c3ccccc3OC(C)(C)[C@H]2O)CC1 ZINC000019366514 356482373 /nfs/dbraw/zinc/48/23/73/356482373.db2.gz BKTHJGILZXJQLV-CABCVRRESA-N 0 1 276.380 1.507 40 0 CDABMN CCc1ncc(CN2CCCC[C@@H]2CCNC(C)=O)cn1 ZINC000019745878 356498936 /nfs/dbraw/zinc/49/89/36/356498936.db2.gz DLLITCOBJWUFFJ-OAHLLOKOSA-N 0 1 290.411 1.920 40 0 CDABMN C[N@H+](Cc1ccccc1)C[C@@H]1CCCCN1C(=O)C[NH3+] ZINC000079415204 356993284 /nfs/dbraw/zinc/99/32/84/356993284.db2.gz DCCQCYZGIHGECG-HNNXBMFYSA-N 0 1 275.396 1.458 40 0 CDABMN CN(Cc1ccccc1)C[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079415976 356994579 /nfs/dbraw/zinc/99/45/79/356994579.db2.gz SZKCJCGNGYYBTG-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CN(C)[C@@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCCO[C@H]12 ZINC000096185762 358714044 /nfs/dbraw/zinc/71/40/44/358714044.db2.gz VNFKMFUWAOVYDA-INMHGKMJSA-N 0 1 288.391 1.549 40 0 CDABMN CN(C)[C@@H]1CN(C(=O)c2cccs2)[C@@H]2CCCO[C@H]12 ZINC000096185766 358714113 /nfs/dbraw/zinc/71/41/13/358714113.db2.gz LHUQOMXYEYMNHS-WZRBSPASSA-N 0 1 280.393 1.682 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096187229 358715498 /nfs/dbraw/zinc/71/54/98/358715498.db2.gz FLWVQBGTGWDTLC-MGPQQGTHSA-N 0 1 294.420 1.958 40 0 CDABMN CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1OCC ZINC000408917060 363675942 /nfs/dbraw/zinc/67/59/42/363675942.db2.gz LRNPHFFSNYBPMW-JXMROGBWSA-N 0 1 276.292 1.664 40 0 CDABMN CC(C)(C)NC(=O)N1CCCN(CCn2cccn2)CC1 ZINC000075162621 367948935 /nfs/dbraw/zinc/94/89/35/367948935.db2.gz QHUCQJJJVGWDKM-UHFFFAOYSA-N 0 1 293.415 1.399 40 0 CDABMN CC(=O)N1CC[C@@H]2[C@@H](C1)CCCCN2C(=O)c1cnc[nH]1 ZINC000257278283 190025465 /nfs/dbraw/zinc/02/54/65/190025465.db2.gz OBOVGTWVIJFEIM-TZMCWYRMSA-N 0 1 290.367 1.273 40 0 CDABMN Cc1cc(C(=O)N2CC[C@H](c3[nH]ncc3C)C2)no1 ZINC000257327097 190034670 /nfs/dbraw/zinc/03/46/70/190034670.db2.gz WZXNLRBQNURCOD-JTQLQIEISA-N 0 1 260.297 1.644 40 0 CDABMN CN1CCN(c2ccc([C@@H]3CCC[N@H+]3C)cn2)CC1 ZINC000072216507 390620640 /nfs/dbraw/zinc/62/06/40/390620640.db2.gz QWCOKQBOPGXDAF-AWEZNQCLSA-N 0 1 260.385 1.600 40 0 CDABMN COc1ccc([C@@H](N)c2n[nH]c(C3CC3)n2)cc1OC ZINC000095533875 390608710 /nfs/dbraw/zinc/60/87/10/390608710.db2.gz SMAZMJHDQCNWDK-GFCCVEGCSA-N 0 1 274.324 1.747 40 0 CDABMN CC(C)S(=O)(=O)N1C[C@H]2c3ccccc3CN[C@@H]2C1 ZINC000096157353 390913333 /nfs/dbraw/zinc/91/33/33/390913333.db2.gz LWOGCZXPEUJSCR-UONOGXRCSA-N 0 1 280.393 1.296 40 0 CDABMN CN(C)C(=O)c1sc2nccnc2c1[C@H]1CCN(C)C1 ZINC000257322594 391649783 /nfs/dbraw/zinc/64/97/83/391649783.db2.gz WGPUJYJHJUBJSH-VIFPVBQESA-N 0 1 290.392 1.812 40 0 CDABMN O=C1N[C@@H]2CCCC[C@H]2NC1=C(O)c1ccccc1 ZINC000250244457 397721742 /nfs/dbraw/zinc/72/17/42/397721742.db2.gz RXMIBZMRERTJDQ-UPJWGTAASA-N 0 1 258.321 1.269 40 0 CDABMN CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1O ZINC000004963705 170045903 /nfs/dbraw/zinc/04/59/03/170045903.db2.gz ZNXFPAPIXVVJLW-UHFFFAOYSA-N 0 1 267.281 1.345 40 0 CDABMN Cc1nnc(SCC(=O)Nc2ccc(F)cc2)[nH]1 ZINC000005955477 170161995 /nfs/dbraw/zinc/16/19/95/170161995.db2.gz RLBQOCCCROKIFV-UHFFFAOYSA-N 0 1 266.301 1.983 40 0 CDABMN Cc1n[nH]c(SCC(=O)Nc2ccc(F)cc2)n1 ZINC000005955477 170161996 /nfs/dbraw/zinc/16/19/96/170161996.db2.gz RLBQOCCCROKIFV-UHFFFAOYSA-N 0 1 266.301 1.983 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1 ZINC000096040974 185068715 /nfs/dbraw/zinc/06/87/15/185068715.db2.gz OKFVGCIOKQWXMU-IHRRRGAJSA-N 0 1 294.420 1.816 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 ZINC000096055561 185075579 /nfs/dbraw/zinc/07/55/79/185075579.db2.gz WHMJKGJCEBSYAR-UPJWGTAASA-N 0 1 264.325 1.100 40 0 CDABMN Cc1ccc(C[N@@H+]2CC[C@H]3O[C@@H](C(=O)N(C)C)CC[C@H]32)o1 ZINC000096057469 185078232 /nfs/dbraw/zinc/07/82/32/185078232.db2.gz IQJBKHYCOSSOFV-RBSFLKMASA-N 0 1 292.379 1.798 40 0 CDABMN Cc1ccc(CN2CC[C@H]3O[C@@H](C(=O)N(C)C)CC[C@H]32)o1 ZINC000096057469 185078234 /nfs/dbraw/zinc/07/82/34/185078234.db2.gz IQJBKHYCOSSOFV-RBSFLKMASA-N 0 1 292.379 1.798 40 0 CDABMN Cc1cc(N2CCN(C)CC2)nc2c(N)cccc12 ZINC000258138622 539100693 /nfs/dbraw/zinc/10/06/93/539100693.db2.gz ZAWAVTUXCUCSBT-UHFFFAOYSA-N 0 1 256.353 1.877 40 0 CDABMN O=C(c1cnc[nH]1)N1CC[C@@](O)(COc2ccccc2)C1 ZINC000585275079 342255914 /nfs/dbraw/zinc/25/59/14/342255914.db2.gz VXIMBGBKPHRQAD-HNNXBMFYSA-N 0 1 287.319 1.066 40 0 CDABMN CCc1nc(SCC(=O)NCc2ccccc2)n[nH]1 ZINC000011710916 529699128 /nfs/dbraw/zinc/69/91/28/529699128.db2.gz LLWDAIMDKVMAJS-UHFFFAOYSA-N 0 1 276.365 1.776 40 0 CDABMN CCc1n[nH]c(SCC(=O)NCc2ccccc2)n1 ZINC000011710916 529699130 /nfs/dbraw/zinc/69/91/30/529699130.db2.gz LLWDAIMDKVMAJS-UHFFFAOYSA-N 0 1 276.365 1.776 40 0 CDABMN CC1CCN(CC(=O)N[C@H](CO)c2ccccc2)CC1 ZINC000225560405 356165245 /nfs/dbraw/zinc/16/52/45/356165245.db2.gz FFKWMUOFZJMDHQ-OAHLLOKOSA-N 0 1 276.380 1.568 40 0 CDABMN O=C1CSC(SCc2cn3cccnc3n2)=N1 ZINC000016546092 356440990 /nfs/dbraw/zinc/44/09/90/356440990.db2.gz BCXLQQZLWGBGHW-UHFFFAOYSA-N 0 1 264.335 1.592 40 0 CDABMN Nc1ccc(NCCC[NH+]2CCOCC2)c(C(=O)[O-])c1 ZINC000037930803 356578234 /nfs/dbraw/zinc/57/82/34/356578234.db2.gz SLFHCPSYJXOKCG-UHFFFAOYSA-N 0 1 279.340 1.101 40 0 CDABMN COc1cc2c(c(Br)c1O)CNCC2 ZINC000024717784 356660294 /nfs/dbraw/zinc/66/02/94/356660294.db2.gz WEYGYSPOSHISSP-UHFFFAOYSA-N 0 1 258.115 1.809 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1ccc(Cl)cc1F ZINC000054369905 357318521 /nfs/dbraw/zinc/31/85/21/357318521.db2.gz AIPACXYDYMAOJO-QMMMGPOBSA-N 0 1 256.708 1.913 40 0 CDABMN CN(C)c1ncnc2c1CCN(Cc1ccoc1)CC2 ZINC000096255384 358728387 /nfs/dbraw/zinc/72/83/87/358728387.db2.gz RNYSYZRILWJNCU-UHFFFAOYSA-N 0 1 272.352 1.736 40 0 CDABMN CO[C@@H](CN[C@@H](C(N)=O)c1ccccc1)C(C)C ZINC000073410588 360459956 /nfs/dbraw/zinc/45/99/56/360459956.db2.gz ZGAWJFLUXPHQQZ-QWHCGFSZSA-N 0 1 250.342 1.474 40 0 CDABMN COc1cc([C@@H]2[NH2+]C[C@H](C(=O)[O-])S2)cc(OC)c1OC ZINC000408977287 363775445 /nfs/dbraw/zinc/77/54/45/363775445.db2.gz HZBSKWWUKIUVQS-ZYHUDNBSSA-N 0 1 299.348 1.501 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H](NC(=O)OCc2ccccc2)C1 ZINC000079413560 372358977 /nfs/dbraw/zinc/35/89/77/372358977.db2.gz DNOJLTMLFHMZQF-LBPRGKRZSA-N 0 1 278.308 1.072 40 0 CDABMN COc1cc(C[NH2+]CCCN(C)C)ccc1OCC(=O)[O-] ZINC000062718547 374168531 /nfs/dbraw/zinc/16/85/31/374168531.db2.gz TXDJAHPNBDGZJD-UHFFFAOYSA-N 0 1 296.367 1.200 40 0 CDABMN CCOC[C@@H](O)CN1CCc2c(cccc2NC(C)=O)C1 ZINC000079099758 374770058 /nfs/dbraw/zinc/77/00/58/374770058.db2.gz PNIIHBAFQBJTNH-AWEZNQCLSA-N 0 1 292.379 1.401 40 0 CDABMN CC(C)c1oc(N2C(=O)c3ccccc3C2=O)nc1O ZINC000227173844 375459376 /nfs/dbraw/zinc/45/93/76/375459376.db2.gz PFOJKHODFMRISK-SNVBAGLBSA-N 0 1 272.260 1.220 40 0 CDABMN Cc1cnn(C)c1CNCc1cnn(CCF)c1 ZINC000256054218 190004763 /nfs/dbraw/zinc/00/47/63/190004763.db2.gz VMJKQMHAEHJYRZ-UHFFFAOYSA-N 0 1 251.309 1.184 40 0 CDABMN O=C(CCCn1ccnc1)N1CCNC[C@@H]1c1ccccc1 ZINC000257200881 190011110 /nfs/dbraw/zinc/01/11/10/190011110.db2.gz AFFVUJUROCICSF-MRXNPFEDSA-N 0 1 298.390 1.836 40 0 CDABMN Cc1c[nH]c([C@@H]2CCCN2CC2(O)CCOCC2)n1 ZINC000257206844 190011855 /nfs/dbraw/zinc/01/18/55/190011855.db2.gz BFCIANYOSLSYDU-LBPRGKRZSA-N 0 1 265.357 1.397 40 0 CDABMN Cc1cnn(CC(=O)N2CCCC[C@@H]2c2[nH]ncc2C)c1 ZINC000257241588 190018777 /nfs/dbraw/zinc/01/87/77/190018777.db2.gz HYPZYCPZYIIFEZ-CYBMUJFWSA-N 0 1 287.367 1.977 40 0 CDABMN Cc1ncsc1CN1CCC2(CC1)OCCC[C@H]2O ZINC000257335595 190036672 /nfs/dbraw/zinc/03/66/72/190036672.db2.gz YKYZQLAQXQASCO-CYBMUJFWSA-N 0 1 282.409 1.957 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)Nc2ncc(C)s2)CC1 ZINC000019527888 391324496 /nfs/dbraw/zinc/32/44/96/391324496.db2.gz OTCSBMDIVGIYBH-NSHDSACASA-N 0 1 282.413 1.416 40 0 CDABMN O=C(N[C@@H]1CCc2nc[nH]c2C1)[C@@H]1CCc2ccccc2O1 ZINC000333117921 391855811 /nfs/dbraw/zinc/85/58/11/391855811.db2.gz HSPJXJLXTDXVGZ-WBMJQRKESA-N 0 1 297.358 1.777 40 0 CDABMN COC(=O)[C@@]1(C)C[C@@H](C(=O)[O-])[C@H](c2ccc(F)cc2)[N@@H+]1C ZINC000008730143 170350692 /nfs/dbraw/zinc/35/06/92/170350692.db2.gz CNASGDLXRTYKQU-TYNCELHUSA-N 0 1 295.310 1.835 40 0 CDABMN COC(=O)[C@@]1(C)C[C@@H](C(=O)[O-])[C@H](c2ccc(F)cc2)[N@H+]1C ZINC000008730143 170350693 /nfs/dbraw/zinc/35/06/93/170350693.db2.gz CNASGDLXRTYKQU-TYNCELHUSA-N 0 1 295.310 1.835 40 0 CDABMN CCN1CCN([C@H](CC(C)C)c2nnnn2C(C)C)CC1 ZINC000020140394 171026901 /nfs/dbraw/zinc/02/69/01/171026901.db2.gz FMDXDUHUBMRBHX-CQSZACIVSA-N 0 1 294.447 1.979 40 0 CDABMN Nc1ncncc1-c1noc([C@@H]2CCCN2CC2CC2)n1 ZINC000035426067 172193852 /nfs/dbraw/zinc/19/38/52/172193852.db2.gz UJSFTAWFJWRZNC-NSHDSACASA-N 0 1 286.339 1.656 40 0 biogenic,in-vitro CDABMN CC(C)CN1CCO[C@H](COC(=O)c2ccnc(F)c2)C1 ZINC000077957493 177312683 /nfs/dbraw/zinc/31/26/83/177312683.db2.gz OWEZPQRLKRHDLB-ZDUSSCGKSA-N 0 1 296.342 1.734 40 0 CDABMN CO[C@@H]1CCCC[C@@H](N(C)C(=O)CN2CCCCC2)[C@H]1O ZINC000257263338 277282385 /nfs/dbraw/zinc/28/23/85/277282385.db2.gz LPKKLUSXJBGHAK-IIAWOOMASA-N 0 1 298.427 1.249 40 0 CDABMN CC1CCN([C@@H](C(=O)NC(N)=O)c2ccccc2)CC1 ZINC000057406334 278549844 /nfs/dbraw/zinc/54/98/44/278549844.db2.gz CTVVQLVDQLGYOM-CYBMUJFWSA-N 0 1 275.352 1.655 40 0 CDABMN Cc1[nH]c2nn(-c3ccc(F)cc3)c(=O)c-2c(O)c1C ZINC000008020915 280183222 /nfs/dbraw/zinc/18/32/22/280183222.db2.gz HEFGECHXWOPALV-UHFFFAOYSA-N 0 1 273.267 1.763 40 0 CDABMN Cc1n[nH]c(C2CN(c3ccnc(C(C)(C)C)n3)C2)n1 ZINC000895327113 619562099 /nfs/dbraw/zinc/56/20/99/619562099.db2.gz CLMWTMNKKVVIJC-UHFFFAOYSA-N 0 1 272.356 1.804 40 0 CDABMN Cc1nc(C2CN(c3ccnc(C(C)(C)C)n3)C2)n[nH]1 ZINC000895327113 619562102 /nfs/dbraw/zinc/56/21/02/619562102.db2.gz CLMWTMNKKVVIJC-UHFFFAOYSA-N 0 1 272.356 1.804 40 0 CDABMN O=c1nc[nH]c2cc(I)sc21 ZINC000095614962 185016180 /nfs/dbraw/zinc/01/61/80/185016180.db2.gz YNWYDHQWPQXICN-UHFFFAOYSA-N 0 1 278.074 1.589 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccs2)O1 ZINC000096057320 185077788 /nfs/dbraw/zinc/07/77/88/185077788.db2.gz NTAWNVJEYFKPLN-MCIONIFRSA-N 0 1 294.420 1.958 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccc(C)s2)C1 ZINC000096057646 185077979 /nfs/dbraw/zinc/07/79/79/185077979.db2.gz VNASTJAJLLAAFJ-IACUBPJLSA-N 0 1 294.420 1.782 40 0 CDABMN CCOCC(=O)N1CC[C@@H]2[C@H]1CCN2Cc1ccccn1 ZINC000096064028 185083984 /nfs/dbraw/zinc/08/39/84/185083984.db2.gz VXLFBMKHSFVVRJ-HUUCEWRRSA-N 0 1 289.379 1.293 40 0 CDABMN O=C1CCC[C@@]2(CCCN(Cc3ccncc3)C2)N1 ZINC000096076996 185089174 /nfs/dbraw/zinc/08/91/74/185089174.db2.gz IJBCBPKCTVCSFV-HNNXBMFYSA-N 0 1 259.353 1.716 40 0 CDABMN CO[C@]1(COc2cccc(C)c2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585275189 342256169 /nfs/dbraw/zinc/25/61/69/342256169.db2.gz ZKCUWQOEJUZXQL-OAHLLOKOSA-N 0 1 279.336 1.549 40 0 CDABMN O=C([O-])[C@H]1CC[N@@H+](Cc2cn3cc(Cl)ccc3n2)C1 ZINC000062134532 363015132 /nfs/dbraw/zinc/01/51/32/363015132.db2.gz FAJJMJFXRUOHAU-VIFPVBQESA-N 0 1 279.727 1.894 40 0 CDABMN Cc1nnc(SCCNS(=O)(=O)c2ccccc2)[nH]1 ZINC000048189014 357174688 /nfs/dbraw/zinc/17/46/88/357174688.db2.gz RZXOLGVOIXLUKJ-UHFFFAOYSA-N 0 1 298.393 1.184 40 0 CDABMN CCc1ccc(CN2C[C@H](OC)[C@H]3COC[C@H]32)o1 ZINC000096184959 358714165 /nfs/dbraw/zinc/71/41/65/358714165.db2.gz LVHAVYWHLMNWBD-MJBXVCDLSA-N 0 1 251.326 1.688 40 0 CDABMN C[C@H]1CCCN1C(=O)c1[nH]nc2c1CN(CC1CC1)CC2 ZINC000096187415 358714903 /nfs/dbraw/zinc/71/49/03/358714903.db2.gz KUYYWMWOXWKPEM-NSHDSACASA-N 0 1 288.395 1.802 40 0 CDABMN CCOc1ncnc2c1CCN([C@H]1CCOC1)CC2 ZINC000096255625 358728870 /nfs/dbraw/zinc/72/88/70/358728870.db2.gz HYWBIHHQCXNICM-NSHDSACASA-N 0 1 263.341 1.065 40 0 CDABMN O=Cc1ccc(I)c(F)c1O ZINC000098210687 358816319 /nfs/dbraw/zinc/81/63/19/358816319.db2.gz PLTIQGSIRIGRCP-UHFFFAOYSA-N 0 1 266.009 1.948 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(Cl)cc1 ZINC000218468319 372828380 /nfs/dbraw/zinc/82/83/80/372828380.db2.gz KVMCSSHMWXSLEN-GARJFASQSA-N 0 1 259.758 1.568 40 0 CDABMN CCOC(=O)C1(C(=O)OCC)CC2=C(O)[C@H](CCC2=O)C1 ZINC000103707712 374095138 /nfs/dbraw/zinc/09/51/38/374095138.db2.gz GKWFZVRCFBPLRQ-NXEZZACHSA-N 0 1 296.319 1.057 40 0 CDABMN CN1C[C@@H]2[C@H](C1)n1cccc1C(=O)N2Cc1ccccn1 ZINC000306125054 374968633 /nfs/dbraw/zinc/96/86/33/374968633.db2.gz CFWOKLCLDPVUQZ-LSDHHAIUSA-N 0 1 282.347 1.394 40 0 CDABMN Cc1c[nH]nc1C[C@@H]1CCCN(Cc2ccn(C)n2)C1 ZINC000257244159 190019174 /nfs/dbraw/zinc/01/91/74/190019174.db2.gz IKDRWRMUHCNPSL-ZDUSSCGKSA-N 0 1 273.384 1.906 40 0 CDABMN CS(=O)(=O)C1(C(=O)[O-])CC[NH+](Cc2ccccc2)CC1 ZINC000217928634 375763143 /nfs/dbraw/zinc/76/31/43/375763143.db2.gz SEOPHPLLFHFQJV-UHFFFAOYSA-N 0 1 297.376 1.150 40 0 CDABMN CS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(Br)cc1 ZINC000218197585 375805537 /nfs/dbraw/zinc/80/55/37/375805537.db2.gz BCAYKDOSAQCOBW-LPEHRKFASA-N 0 1 290.182 1.287 40 0 CDABMN O=C([O-])c1cccc(C[N@@H+]2C[C@H](O)[C@]3(CCCO3)C2)c1 ZINC000257339609 304260348 /nfs/dbraw/zinc/26/03/48/304260348.db2.gz ZCMJRQCEBFRXRM-ZFWWWQNUSA-N 0 1 277.320 1.111 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(C[C@@H]2C(=O)Nc2cccc(F)c2)C1 ZINC000096227319 256828626 /nfs/dbraw/zinc/82/86/26/256828626.db2.gz BWFFZWXJBVBJGW-IUODEOHRSA-N 0 1 292.310 1.561 40 0 CDABMN C[N@@H+](CC(=O)[O-])C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393352 390421712 /nfs/dbraw/zinc/42/17/12/390421712.db2.gz KLKISZADWOFJCZ-AWEZNQCLSA-N 0 1 262.353 1.525 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393352 390421714 /nfs/dbraw/zinc/42/17/14/390421714.db2.gz KLKISZADWOFJCZ-AWEZNQCLSA-N 0 1 262.353 1.525 40 0 CDABMN CC[C@@H](O)[C@H]1CCCC[N@H+]1CCN1CCOC1=O ZINC000076325351 392599774 /nfs/dbraw/zinc/59/97/74/392599774.db2.gz PHRBDCPEMDIBGR-VXGBXAGGSA-N 0 1 256.346 1.064 40 0 CDABMN CCN1CCN(c2ccc(NC)cc2C(=O)OC)CC1 ZINC000226277825 393191393 /nfs/dbraw/zinc/19/13/93/393191393.db2.gz HNNGMUGZJREWQO-UHFFFAOYSA-N 0 1 277.368 1.657 40 0 CDABMN O=C(Nc1nn[nH]n1)Nc1cccc2ccccc21 ZINC000008382063 170334074 /nfs/dbraw/zinc/33/40/74/170334074.db2.gz GWPQDNPJAXUOCU-UHFFFAOYSA-N 0 1 254.253 1.997 40 0 CDABMN CCN(CC)CC(=O)Nc1ccc(N)cc1OC ZINC000008703617 170347961 /nfs/dbraw/zinc/34/79/61/170347961.db2.gz HJBCFZANSIGWJW-UHFFFAOYSA-N 0 1 251.330 1.558 40 0 CDABMN C[C@]1(NCc2cccc(F)c2)CCS(=O)(=O)C1 ZINC000035223159 172067588 /nfs/dbraw/zinc/06/75/88/172067588.db2.gz IDYMKDWHGPHFHE-LBPRGKRZSA-N 0 1 257.330 1.493 40 0 CDABMN CCN1CCN([C@H](c2nnnn2C(C)(C)C)C(C)C)CC1 ZINC000035291298 172105781 /nfs/dbraw/zinc/10/57/81/172105781.db2.gz SBOJCEIKQOTPQV-ZDUSSCGKSA-N 0 1 294.447 1.763 40 0 CDABMN Nc1cc(N)cc(-c2n[nH]c(-c3ccccn3)n2)c1 ZINC000040169628 174199937 /nfs/dbraw/zinc/19/99/37/174199937.db2.gz NKUPLRIJUYSVLM-UHFFFAOYSA-N 0 1 252.281 1.698 40 0 CDABMN CN1CCC[C@H]1c1ccnc(Nc2cncnc2)n1 ZINC000072377391 176385642 /nfs/dbraw/zinc/38/56/42/176385642.db2.gz BJXLFBSGAAWKEA-LBPRGKRZSA-N 0 1 256.313 1.777 40 0 CDABMN O=C(c1cscn1)N1CCC[C@H]1c1cc(CO)[nH]n1 ZINC000072385719 176390445 /nfs/dbraw/zinc/39/04/45/176390445.db2.gz FHRPZPLNCSNBBC-NSHDSACASA-N 0 1 278.337 1.336 40 0 CDABMN C[C@H](C(N)=O)N(C)CCc1ccc(Br)cc1 ZINC000078611036 177360036 /nfs/dbraw/zinc/36/00/36/177360036.db2.gz HQSMPCGVNBBRDV-SECBINFHSA-N 0 1 285.185 1.797 40 0 CDABMN Cc1cnc(C(=O)N2CCNC[C@H]2c2ccccc2)cn1 ZINC000257329167 281571025 /nfs/dbraw/zinc/57/10/25/281571025.db2.gz XITWOGMTRUXLEN-HNNXBMFYSA-N 0 1 282.347 1.572 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1cnccc1C ZINC000257320058 302330012 /nfs/dbraw/zinc/33/00/12/302330012.db2.gz VVDUVKVSGWBLDT-CQSZACIVSA-N 0 1 272.352 1.995 40 0 CDABMN C[S@@](=O)Cc1ccccc1NC(=O)c1ncccc1O ZINC000153776708 323211767 /nfs/dbraw/zinc/21/17/67/323211767.db2.gz AFQWWJPMNGKRPM-FQEVSTJZSA-N 0 1 290.344 1.918 40 0 CDABMN CC[N@@H+](C[C@@H]1C[C@H]1C(=O)[O-])C[C@H]1COc2ccccc2O1 ZINC000903887412 626123473 /nfs/dbraw/zinc/12/34/73/626123473.db2.gz QGTBXGLFJFLUMY-RWMBFGLXSA-N 0 1 291.347 1.869 40 0 CDABMN c1ccc(CN2CCc3c(CN4CCCC4)[nH]nc3C2)nc1 ZINC000096084109 185092491 /nfs/dbraw/zinc/09/24/91/185092491.db2.gz NNHFNAVLOVUWDR-UHFFFAOYSA-N 0 1 297.406 1.959 40 0 CDABMN O=C([O-])C[N@@H+]1CCC[C@H](O)[C@@H]1Cc1ccc(Cl)cc1 ZINC000585268968 342254443 /nfs/dbraw/zinc/25/44/43/342254443.db2.gz GAZYXIIMISENGY-STQMWFEESA-N 0 1 283.755 1.792 40 0 CDABMN CN(C)C(=O)CO[C@H]1Cn2cccc2CN(C2CCC2)C1 ZINC000248053606 362147327 /nfs/dbraw/zinc/14/73/27/362147327.db2.gz XXUGOLJHBWCPDV-HNNXBMFYSA-N 0 1 291.395 1.330 40 0 CDABMN C[C@@H]1CCC[C@@H](OCC(=O)NCCc2nc[nH]n2)C1 ZINC000081763566 362214172 /nfs/dbraw/zinc/21/41/72/362214172.db2.gz YTQVYQZENSRDIV-GHMZBOCLSA-N 0 1 266.345 1.059 40 0 CDABMN CCOC(=O)CC[C@@H]1CC[C@H](C(=O)OCC)C1=O ZINC000001714636 355948762 /nfs/dbraw/zinc/94/87/62/355948762.db2.gz SCBMTIWAAWXRCL-UWVGGRQHSA-N 0 1 256.298 1.488 40 0 CDABMN CCS(=O)(=O)N1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004703364 356040898 /nfs/dbraw/zinc/04/08/98/356040898.db2.gz QWYOZARWPQFUCL-YNEHKIRRSA-N 0 1 272.414 1.142 40 0 CDABMN C[C@H]1CCc2n[nH]c(C(=O)N[C@@H](CO)c3ccccc3)c2C1 ZINC000012146911 356289142 /nfs/dbraw/zinc/28/91/42/356289142.db2.gz QSNNLMWYOXEISC-NHYWBVRUSA-N 0 1 299.374 1.998 40 0 CDABMN CO[C@H](C)CN(C)C(=O)c1cc(-c2cccnc2)[nH]n1 ZINC000019455903 356485312 /nfs/dbraw/zinc/48/53/12/356485312.db2.gz BEZOOUJSPMMVKG-SNVBAGLBSA-N 0 1 274.324 1.579 40 0 CDABMN CN1CCC[C@@H](NC(=O)c2ccccc2Cn2cccn2)C1 ZINC000019588530 356492664 /nfs/dbraw/zinc/49/26/64/356492664.db2.gz DTGKKUWJBIJIJO-OAHLLOKOSA-N 0 1 298.390 1.755 40 0 CDABMN CN(C(=O)OCc1ccccc1)[C@@H]1CCCN(CCO)C1 ZINC000079410955 356993748 /nfs/dbraw/zinc/99/37/48/356993748.db2.gz DOHVETKXYNZRRL-OAHLLOKOSA-N 0 1 292.379 1.712 40 0 CDABMN C[C@@H]1CN(Cc2ccccc2)CCN1Cc1nccc(N)n1 ZINC000135070381 357431885 /nfs/dbraw/zinc/43/18/85/357431885.db2.gz NTLLYAGFNHDQJX-CQSZACIVSA-N 0 1 297.406 1.765 40 0 CDABMN OCCc1cc([C@H]2CCCN(c3ncccn3)C2)[nH]n1 ZINC000072356565 357830117 /nfs/dbraw/zinc/83/01/17/357830117.db2.gz YZJPQJDZZMICTL-NSHDSACASA-N 0 1 273.340 1.119 40 0 CDABMN CN(C)C(=O)c1n[nH]c2c1CN(Cc1ccco1)CC2 ZINC000096187373 358715215 /nfs/dbraw/zinc/71/52/15/358715215.db2.gz SCZXITNIWOMXSK-UHFFFAOYSA-N 0 1 274.324 1.263 40 0 CDABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2cccc(Cl)c2)[NH2+]1 ZINC000005818922 304151328 /nfs/dbraw/zinc/15/13/28/304151328.db2.gz BIDMUIBVIOSXBB-WDEREUQCSA-N 0 1 277.711 1.751 40 0 CDABMN COc1ccc2nc([C@H]3CCN(S(C)(=O)=O)C3)[nH]c2c1 ZINC000049168761 373981730 /nfs/dbraw/zinc/98/17/30/373981730.db2.gz REIBEGJNDYZWDJ-VIFPVBQESA-N 0 1 295.364 1.320 40 0 biogenic,in-vitro CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cncs1 ZINC000257220566 190014515 /nfs/dbraw/zinc/01/45/15/190014515.db2.gz DLFWGEPCSCZDMN-VIFPVBQESA-N 0 1 278.337 1.388 40 0 CDABMN Cn1cncc1CN1CCOC[C@@H](Cc2cccnc2)C1 ZINC000257223194 190015036 /nfs/dbraw/zinc/01/50/36/190015036.db2.gz DWHWNPIVEMAUER-HNNXBMFYSA-N 0 1 286.379 1.506 40 0 CDABMN CN(Cc1ccc(F)cc1)C(=O)[C@]1(C)CNCCO1 ZINC000257239289 190017602 /nfs/dbraw/zinc/01/76/02/190017602.db2.gz HORGZKLUOICIMB-AWEZNQCLSA-N 0 1 266.316 1.163 40 0 CDABMN Cc1c(CN2C[C@@H](O)[C@H](Oc3ccccc3)C2)cnn1C ZINC000257303511 190030090 /nfs/dbraw/zinc/03/00/90/190030090.db2.gz SHNQBVYPOCMMRT-HZPDHXFCSA-N 0 1 287.363 1.353 40 0 CDABMN CO[C@H]1CCN(Cc2cncn2C)C[C@@]12CCCO2 ZINC000257309505 190030871 /nfs/dbraw/zinc/03/08/71/190030871.db2.gz UBESYBXYKDJMRC-KBPBESRZSA-N 0 1 265.357 1.190 40 0 CDABMN c1cc([C@H]2CCN(Cc3ccnc(N4CCCC4)n3)C2)n[nH]1 ZINC000257315965 190032507 /nfs/dbraw/zinc/03/25/07/190032507.db2.gz VDNPYRGUHNHIBX-ZDUSSCGKSA-N 0 1 298.394 1.789 40 0 CDABMN Cc1cc(C)n(-c2cc(N3CCN(C)CC3)ncn2)n1 ZINC000001560830 390139174 /nfs/dbraw/zinc/13/91/74/390139174.db2.gz OAORQDGTRWJPNE-UHFFFAOYSA-N 0 1 272.356 1.031 40 0 CDABMN C[C@H]1CCCN(S(=O)(=O)c2ccsc2CN)C1 ZINC000015424084 390216776 /nfs/dbraw/zinc/21/67/76/390216776.db2.gz GMCRLPGIMVXHAG-VIFPVBQESA-N 0 1 274.411 1.627 40 0 CDABMN CN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN1c1ncccn1 ZINC000072356567 390628060 /nfs/dbraw/zinc/62/80/60/390628060.db2.gz MHTKKSSTJDDSQF-NSHDSACASA-N 0 1 286.339 1.243 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)[C@H]3C[C@@H]3C)C2)C1 ZINC000306123098 392105315 /nfs/dbraw/zinc/10/53/15/392105315.db2.gz AEIMMDQKHJRTPC-MJBXVCDLSA-N 0 1 280.412 1.602 40 0 CDABMN CN(C)CC(=O)N1CCC[C@@H](c2cc3cccnc3[nH]2)C1 ZINC000072351224 176374408 /nfs/dbraw/zinc/37/44/08/176374408.db2.gz OABOLFJPEVSNPW-CYBMUJFWSA-N 0 1 286.379 1.831 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1cccc(=O)[nH]1 ZINC000072369268 176383819 /nfs/dbraw/zinc/38/38/19/176383819.db2.gz GCOBOSGIQNVOKG-NSHDSACASA-N 0 1 272.308 1.384 40 0 CDABMN COCC(=O)N1CCC(C)(c2[nH]ncc2C)CC1 ZINC000072388858 176393878 /nfs/dbraw/zinc/39/38/78/176393878.db2.gz YVPFRDDODUFWGZ-UHFFFAOYSA-N 0 1 251.330 1.245 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@H]([N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000083318417 260189418 /nfs/dbraw/zinc/18/94/18/260189418.db2.gz FXOURPOPDOQWCP-LBPRGKRZSA-N 0 1 298.383 1.935 40 0 CDABMN Cc1csc(C(C)(C)NCCCS(C)(=O)=O)n1 ZINC000072663054 361819673 /nfs/dbraw/zinc/81/96/73/361819673.db2.gz IIIXQQQYKIXHJY-UHFFFAOYSA-N 0 1 276.427 1.711 40 0 CDABMN CCOCC(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccn1 ZINC000096064026 185084504 /nfs/dbraw/zinc/08/45/04/185084504.db2.gz VXLFBMKHSFVVRJ-CABCVRRESA-N 0 1 289.379 1.293 40 0 CDABMN COCC[C@@H]1CO[C@]2(CCN(C(=O)c3ccn[nH]3)C2)C1 ZINC000096089641 185094010 /nfs/dbraw/zinc/09/40/10/185094010.db2.gz LOYLLONUTHPEBI-SMDDNHRTSA-N 0 1 279.340 1.067 40 0 CDABMN c1cc2n(n1)CC[C@H](COc1cnccn1)N(CC1CC1)C2 ZINC000585098167 342211643 /nfs/dbraw/zinc/21/16/43/342211643.db2.gz VLJOFWMKEWSZPS-OAHLLOKOSA-N 0 1 299.378 1.736 40 0 CDABMN Cc1nc(CN2CCC[C@]3(CN(C)C3=O)C2)cs1 ZINC000585099665 342212283 /nfs/dbraw/zinc/21/22/83/342212283.db2.gz VROYJZKWNDHFTO-ZDUSSCGKSA-N 0 1 265.382 1.506 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)NCCn1cccc1)C2 ZINC000164242813 361997317 /nfs/dbraw/zinc/99/73/17/361997317.db2.gz XEGRSBBQMVUDNC-LBPRGKRZSA-N 0 1 272.352 1.441 40 0 CDABMN Cc1ccccc1OC[C@@]1(O)COCCN(C)C1 ZINC000585275701 342256034 /nfs/dbraw/zinc/25/60/34/342256034.db2.gz IGFWTEXDSSBVMT-AWEZNQCLSA-N 0 1 251.326 1.067 40 0 CDABMN Cc1ccc(CC23CN4CC(CN(C2)CC4)C3=O)c(C)c1 ZINC000085822020 179183937 /nfs/dbraw/zinc/18/39/37/179183937.db2.gz VINLQVKHIQKNQW-UHFFFAOYSA-N 0 1 284.403 1.662 40 0 CDABMN COC(=O)CCN1CCN(Cc2cccnc2C)[C@@H](C)C1 ZINC000154738817 351329964 /nfs/dbraw/zinc/32/99/64/351329964.db2.gz FHVXABKJNCBASF-ZDUSSCGKSA-N 0 1 291.395 1.459 40 0 CDABMN O=Cc1cnc(NS(=O)(=O)c2ccccc2)nc1 ZINC000014608606 356392751 /nfs/dbraw/zinc/39/27/51/356392751.db2.gz OCTVVGLDWYABAC-UHFFFAOYSA-N 0 1 263.278 1.090 40 0 CDABMN Cc1nn(C)c(C)c1-c1noc([C@H]2CCCCN2)n1 ZINC000095095289 366364394 /nfs/dbraw/zinc/36/43/94/366364394.db2.gz NEPLITBKVFNELZ-SNVBAGLBSA-N 0 1 261.329 1.902 40 0 CDABMN Cn1cnnc1[C@H]1CCCN1C(=O)c1c(O)cccc1F ZINC000131126475 358322198 /nfs/dbraw/zinc/32/21/98/358322198.db2.gz IOEJYPCFBGWRNB-SNVBAGLBSA-N 0 1 290.298 1.637 40 0 CDABMN c1cc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)co1 ZINC000096184800 358714262 /nfs/dbraw/zinc/71/42/62/358714262.db2.gz LJOYYFIOZPKVRB-KGLIPLIRSA-N 0 1 270.336 1.923 40 0 CDABMN c1c(CN2CCCC2)nc2n1CCN(C1CCOCC1)C2 ZINC000096197244 358716524 /nfs/dbraw/zinc/71/65/24/358716524.db2.gz WRCDLNZHNGYGDZ-UHFFFAOYSA-N 0 1 290.411 1.474 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H]2[C@H]1CC(=O)N2c1ccsc1 ZINC000096246046 358725372 /nfs/dbraw/zinc/72/53/72/358725372.db2.gz IBPMUFZYKIKQLS-NXEZZACHSA-N 0 1 266.322 1.012 40 0 CDABMN Cc1ccc(CN2C[C@@H]3[C@H](C2)OCCN3C(C)C)o1 ZINC000096248680 358726688 /nfs/dbraw/zinc/72/66/88/358726688.db2.gz PBFVMAWXUBKRCL-CABCVRRESA-N 0 1 264.369 1.881 40 0 CDABMN CCCN1C[C@@H]2[C@H](C1)Oc1cc(F)ccc1C(=O)N2C ZINC000514288654 360123581 /nfs/dbraw/zinc/12/35/81/360123581.db2.gz NMYYAFCTWVYTQQ-OCCSQVGLSA-N 0 1 278.327 1.753 40 0 biogenic,in-vitro CDABMN COc1cc([C@H]2[NH2+]C[C@H](C(=O)[O-])S2)cc(OC)c1OC ZINC000408977284 363775334 /nfs/dbraw/zinc/77/53/34/363775334.db2.gz HZBSKWWUKIUVQS-PWSUYJOCSA-N 0 1 299.348 1.501 40 0 CDABMN COc1cc2ncc3c(=O)n(C)[nH]c3c2cc1OC ZINC000064873616 374241019 /nfs/dbraw/zinc/24/10/19/374241019.db2.gz CDAJDKCTGBZVMW-UHFFFAOYSA-N 0 1 259.265 1.432 40 0 CDABMN CC(C)Cn1ncnc1CN[C@H]1CCCCC[C@@H]1C(N)=O ZINC000132847854 375612526 /nfs/dbraw/zinc/61/25/26/375612526.db2.gz AUSWCJCFQXZSEK-STQMWFEESA-N 0 1 293.415 1.458 40 0 CDABMN Cc1c(CNCc2ccnn2CC(C)C)cnn1C ZINC000256051995 190003658 /nfs/dbraw/zinc/00/36/58/190003658.db2.gz LLJAXSSABTWGOB-UHFFFAOYSA-N 0 1 261.373 1.871 40 0 CDABMN COc1ccc(-c2cncc([C@H]3CNCCO3)n2)cc1 ZINC000257197891 190010142 /nfs/dbraw/zinc/01/01/42/190010142.db2.gz MJJIULYNYVGVHG-OAHLLOKOSA-N 0 1 271.320 1.813 40 0 CDABMN CC(C)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@H]2C1 ZINC000257235301 190017043 /nfs/dbraw/zinc/01/70/43/190017043.db2.gz GXFZIPWPBVOUHM-GJZGRUSLSA-N 0 1 292.354 1.646 40 0 CDABMN C[C@@H](C(=O)[O-])n1cc(NC2=[NH+]CCCCC2)cn1 ZINC000217814044 375742664 /nfs/dbraw/zinc/74/26/64/375742664.db2.gz YROWIRFYINSEOH-VIFPVBQESA-N 0 1 250.302 1.913 40 0 CDABMN Cc1cc(C)n(CC(=O)N2CC[C@H](c3[nH]ncc3C)C2)n1 ZINC000257275102 190024937 /nfs/dbraw/zinc/02/49/37/190024937.db2.gz NNXDUGYIQROITH-ZDUSSCGKSA-N 0 1 287.367 1.548 40 0 CDABMN c1cc([C@@H]2CCN(Cc3ccnc(N4CCCC4)n3)C2)n[nH]1 ZINC000257315964 190033022 /nfs/dbraw/zinc/03/30/22/190033022.db2.gz VDNPYRGUHNHIBX-CYBMUJFWSA-N 0 1 298.394 1.789 40 0 CDABMN CNc1cccc([C@@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 ZINC000257326600 190034549 /nfs/dbraw/zinc/03/45/49/190034549.db2.gz WXVGBTAYUVNOGM-LBPRGKRZSA-N 0 1 287.323 1.060 40 0 CDABMN C[C@@H]1CCc2[nH]nc(C(=O)N[C@H]3CN4CCC3CC4)c2C1 ZINC000012146882 390202151 /nfs/dbraw/zinc/20/21/51/390202151.db2.gz IPZMEBHLTDWGEL-YGRLFVJLSA-N 0 1 288.395 1.359 40 0 CDABMN CCN1CCN(c2nc(C(C)(C)C)cc(=O)[nH]2)CC1 ZINC000013639761 391190844 /nfs/dbraw/zinc/19/08/44/391190844.db2.gz YBZZWPXTTZQQHU-UHFFFAOYSA-N 0 1 264.373 1.209 40 0 CDABMN CSc1n[nH]c(NC(=O)c2cccc(F)c2)n1 ZINC000022116037 171353587 /nfs/dbraw/zinc/35/35/87/171353587.db2.gz FGOXCMBMVAEJRN-UHFFFAOYSA-N 0 1 252.274 1.918 40 0 CDABMN COCC(=O)N1CC[C@H](c2nc3ccc(F)cc3[nH]2)C1 ZINC000035442859 172203413 /nfs/dbraw/zinc/20/34/13/172203413.db2.gz PPWJCVIISBKVAS-VIFPVBQESA-N 0 1 277.299 1.664 40 0 biogenic,in-vitro CDABMN O=S1(=O)CC[C@H](Sc2nc(-c3ccccc3)n[nH]2)C1 ZINC000040177537 174202056 /nfs/dbraw/zinc/20/20/56/174202056.db2.gz GHQCZPPBAQUIPS-JTQLQIEISA-N 0 1 295.389 1.751 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2cnccn2)C1 ZINC000072385260 176389943 /nfs/dbraw/zinc/38/99/43/176389943.db2.gz MWYIRECZVUWKQO-JTQLQIEISA-N 0 1 257.297 1.138 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2ccn(C)n2)C1 ZINC000072385778 176390438 /nfs/dbraw/zinc/39/04/38/176390438.db2.gz HKBJKPAVZCVDLP-JTQLQIEISA-N 0 1 259.313 1.081 40 0 CDABMN COc1ccccc1C[C@H](C)CC(=O)NCc1nnc[nH]1 ZINC000078657316 177367164 /nfs/dbraw/zinc/36/71/64/177367164.db2.gz HQXIFRDIGSGNOX-NSHDSACASA-N 0 1 288.351 1.698 40 0 CDABMN COc1ccc([C@H]2c3c(C)[nH]nc3C(=O)N2C)cc1 ZINC000004908989 295252812 /nfs/dbraw/zinc/25/28/12/295252812.db2.gz UJHKTBHFZDOZMW-ZDUSSCGKSA-N 0 1 257.293 1.902 40 0 CDABMN CCOc1cc(CNCCC[NH2+]C)ccc1OCC(=O)[O-] ZINC000062718569 327915728 /nfs/dbraw/zinc/91/57/28/327915728.db2.gz WLTNJQGOZOHQNV-UHFFFAOYSA-N 0 1 296.367 1.248 40 0 CDABMN NNC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O ZINC000068135080 1171515322 /nfs/dbraw/zinc/51/53/22/1171515322.db2.gz MUHJUXOMAUUAEG-UHFFFAOYSA-N 0 1 272.091 1.438 40 0 CDABMN CN1OC2(CC1=O)CCN(Cc1cccnc1)CC2 ZINC001549168082 968052249 /nfs/dbraw/zinc/05/22/49/968052249.db2.gz SWLCSKWNOSRTRA-UHFFFAOYSA-N 0 1 261.325 1.210 40 0 CDABMN CO[C@@H]1CCN(C(C)=O)[C@@H]2CN(Cc3cccnc3)C[C@@H]21 ZINC000096108579 185099701 /nfs/dbraw/zinc/09/97/01/185099701.db2.gz QDZFBVJCIVTETL-ARFHVFGLSA-N 0 1 289.379 1.149 40 0 CDABMN O=C([N-]C[C@H]1CCC[N@@H+]2CCCC[C@H]12)C(F)(F)F ZINC000254303150 342434297 /nfs/dbraw/zinc/43/42/97/342434297.db2.gz GHBNKDTUGOITPV-NXEZZACHSA-N 0 1 264.291 1.929 40 0 CDABMN O=C([N-]C[C@H]1CCC[N@H+]2CCCC[C@H]12)C(F)(F)F ZINC000254303150 342434298 /nfs/dbraw/zinc/43/42/98/342434298.db2.gz GHBNKDTUGOITPV-NXEZZACHSA-N 0 1 264.291 1.929 40 0 CDABMN C[C@H](CN1C[C@@H](C)O[C@@H](C(N)=O)C1)c1ccc(F)cc1 ZINC000215602274 346439291 /nfs/dbraw/zinc/43/92/91/346439291.db2.gz ONYSJKIEDCRUAN-JTNHKYCSSA-N 0 1 280.343 1.504 40 0 CDABMN COC(=O)CCN1CCN(Cc2cccn2C)[C@H](C)C1 ZINC000154775321 351336097 /nfs/dbraw/zinc/33/60/97/351336097.db2.gz PIBYXKDUUXRAIY-CYBMUJFWSA-N 0 1 279.384 1.094 40 0 CDABMN CC(C)N1CC(=O)N(Cc2n[nH]c(C(C)(C)C)n2)C1=O ZINC000333593752 363049479 /nfs/dbraw/zinc/04/94/79/363049479.db2.gz VMVPDYLABIDPNI-UHFFFAOYSA-N 0 1 279.344 1.275 40 0 CDABMN COc1ccc(CSc2nc(N)cc(N)n2)cc1 ZINC000005738480 356060294 /nfs/dbraw/zinc/06/02/94/356060294.db2.gz XKNFKPLPAIRNJN-UHFFFAOYSA-N 0 1 262.338 1.942 40 0 CDABMN C[N@@H+](CC(=O)[O-])C1CCN(Cc2ccccc2)CC1 ZINC000079393358 356989506 /nfs/dbraw/zinc/98/95/06/356989506.db2.gz PHWJXFLAHFILCC-UHFFFAOYSA-N 0 1 262.353 1.667 40 0 CDABMN CC(C)(C)OC(=O)NC[C@H]1CCCC[N@H+]1CC(=O)[O-] ZINC000079410424 356992758 /nfs/dbraw/zinc/99/27/58/356992758.db2.gz GKQDTAZDQABDDV-SNVBAGLBSA-N 0 1 272.345 1.450 40 0 CDABMN Cc1ccsc1C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000027932520 357949259 /nfs/dbraw/zinc/94/92/59/357949259.db2.gz DFFZSMVMBMPKMY-NSHDSACASA-N 0 1 250.367 1.977 40 0 CDABMN Cn1nccc1[C@H]1CCCCN1C(=O)CCc1cnc[nH]1 ZINC000329266722 202259773 /nfs/dbraw/zinc/25/97/73/202259773.db2.gz CXMMTGSRUKAPCN-CQSZACIVSA-N 0 1 287.367 1.830 40 0 CDABMN CN(C)Cc1cncc2c1CCN(C(=O)c1ccoc1)C2 ZINC000096189452 358716007 /nfs/dbraw/zinc/71/60/07/358716007.db2.gz RAZMSHGYDSOSKB-UHFFFAOYSA-N 0 1 285.347 1.935 40 0 CDABMN CC(C)Oc1ncnc2c1CCN([C@@H]1CCOC1)CC2 ZINC000096255653 358728709 /nfs/dbraw/zinc/72/87/09/358728709.db2.gz SSFFRKWISHZVLT-GFCCVEGCSA-N 0 1 277.368 1.453 40 0 CDABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc(F)c(F)c2)[NH2+]1 ZINC000096300044 358731375 /nfs/dbraw/zinc/73/13/75/358731375.db2.gz YVEUDQPFQNWVPS-WDEREUQCSA-N 0 1 279.246 1.376 40 0 CDABMN CN(Cc1nnc[nH]1)C(=O)c1cccc([C@@H]2CCOC2)c1 ZINC000270666324 364698582 /nfs/dbraw/zinc/69/85/82/364698582.db2.gz PMYIECNYYWTUQF-CYBMUJFWSA-N 0 1 286.335 1.581 40 0 CDABMN CCN(C(=O)OC(C)(C)C)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410551 284194043 /nfs/dbraw/zinc/19/40/43/284194043.db2.gz XCBBALHAYUXVCC-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN COCCNC(=O)c1ccc(CN2CCCC2)o1 ZINC000027984196 375167724 /nfs/dbraw/zinc/16/77/24/375167724.db2.gz FZFKXCOAYTUSHG-UHFFFAOYSA-N 0 1 252.314 1.252 40 0 CDABMN FCCn1cc(CNCc2cnn(CC(F)F)c2)cn1 ZINC000256053346 190004897 /nfs/dbraw/zinc/00/48/97/190004897.db2.gz RBWQUXTZLPDDFY-UHFFFAOYSA-N 0 1 287.289 1.604 40 0 CDABMN CCn1cc(CNCc2cnn(CC(F)F)c2)cn1 ZINC000256050110 190003283 /nfs/dbraw/zinc/00/32/83/190003283.db2.gz CSMPIPSUVMALGQ-UHFFFAOYSA-N 0 1 269.299 1.654 40 0 CDABMN CN(c1cccnn1)[C@@H]1CC[C@@H]2CN(Cc3cc[nH]n3)C[C@H]12 ZINC000257203438 190011491 /nfs/dbraw/zinc/01/14/91/190011491.db2.gz AQAWGKVDACZHMZ-VHDGCEQUSA-N 0 1 298.394 1.547 40 0 CDABMN CCc1cc(C(=O)N2CC[C@@H](c3[nH]ncc3C)C2)no1 ZINC000257337992 190036559 /nfs/dbraw/zinc/03/65/59/190036559.db2.gz YVIQOQMVQUSOER-SNVBAGLBSA-N 0 1 274.324 1.898 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(C[C@@H](Nc3cccc(F)c3)CO2)C1 ZINC000096220037 256827331 /nfs/dbraw/zinc/82/73/31/256827331.db2.gz UTAUGXMFQLRXNN-HIFRSBDPSA-N 0 1 294.326 1.556 40 0 CDABMN Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3N1C(=O)CN(C)C ZINC000019130396 390226298 /nfs/dbraw/zinc/22/62/98/390226298.db2.gz FVJJFTZQMCAOAF-WCQYABFASA-N 0 1 299.378 1.188 40 0 CDABMN Cc1c[nH]nc1[C@@H]1CCCN1c1cc(C)nc(N)n1 ZINC000072388630 390935085 /nfs/dbraw/zinc/93/50/85/390935085.db2.gz SOJONISSYDIRIA-JTQLQIEISA-N 0 1 258.329 1.740 40 0 CDABMN COc1ccc([C@H]2CNCCN2C(=O)c2cnco2)cc1 ZINC000257245600 286379219 /nfs/dbraw/zinc/37/92/19/286379219.db2.gz IQGSEIWZDCECFB-CYBMUJFWSA-N 0 1 287.319 1.470 40 0 CDABMN CSC(=S)NS(=O)(=O)c1cccs1 ZINC000006425118 170200282 /nfs/dbraw/zinc/20/02/82/170200282.db2.gz PFWIZEXOZKNMOB-UHFFFAOYSA-N 0 1 253.395 1.674 40 0 CDABMN O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[NH2+]C[C@@H]1c1cccc(F)c1 ZINC000656853064 413733556 /nfs/dbraw/zinc/73/35/56/413733556.db2.gz QCQOMDVBYLTPFN-JHJVBQTASA-N 0 1 292.310 1.019 40 0 CDABMN CCn1nccc1CNc1ncnc2[nH]c(C)nc21 ZINC000072240939 176348839 /nfs/dbraw/zinc/34/88/39/176348839.db2.gz UKJZSWIBFVDLHF-UHFFFAOYSA-N 0 1 257.301 1.490 40 0 CDABMN CN1CCC[C@H]1c1cccc(C(=O)Nc2cnccn2)n1 ZINC000072379357 176386891 /nfs/dbraw/zinc/38/68/91/176386891.db2.gz MFPSCQAJVWDAPZ-ZDUSSCGKSA-N 0 1 283.335 1.891 40 0 CDABMN Cc1cn[nH]c1C1(C)CCN(C(=O)c2cnccn2)CC1 ZINC000072388901 176393828 /nfs/dbraw/zinc/39/38/28/176393828.db2.gz HKFWYCRGFARTEH-UHFFFAOYSA-N 0 1 285.351 1.702 40 0 CDABMN CCCC(=O)N1CCc2nc([C@H]3CCCCN3)ncc2C1 ZINC000072390777 176394035 /nfs/dbraw/zinc/39/40/35/176394035.db2.gz PMRQBCHVICGHBZ-CQSZACIVSA-N 0 1 288.395 1.976 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@@H]([N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079392410 278389952 /nfs/dbraw/zinc/38/99/52/278389952.db2.gz FXOURPOPDOQWCP-GFCCVEGCSA-N 0 1 298.383 1.935 40 0 CDABMN Cc1cccc(NCC2CCS(=O)(=O)CC2)n1 ZINC000158228426 281243865 /nfs/dbraw/zinc/24/38/65/281243865.db2.gz IVDKMTCSUSGXNQ-UHFFFAOYSA-N 0 1 254.355 1.627 40 0 CDABMN O=S(=O)(Nc1ncccc1F)c1cnn(C2CCC2)c1 ZINC000903619734 626038979 /nfs/dbraw/zinc/03/89/79/626038979.db2.gz OFCLVHCTORTXPF-UHFFFAOYSA-N 0 1 296.327 1.943 40 0 CDABMN O[C@H]1CCN(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1F ZINC000585273364 342255833 /nfs/dbraw/zinc/25/58/33/342255833.db2.gz CZIQJKMYPKVMEK-CJNGLKHVSA-N 0 1 289.354 1.974 40 0 CDABMN O=C(c1cc(C2CC2)[nH]n1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585288585 342258865 /nfs/dbraw/zinc/25/88/65/342258865.db2.gz FDNXVXJHTVPMCK-OAHLLOKOSA-N 0 1 289.335 1.251 40 0 CDABMN Cc1ccc(C[N@H+](CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032176661 347009122 /nfs/dbraw/zinc/00/91/22/347009122.db2.gz QTPYLXPMONXZHX-CYBMUJFWSA-N 0 1 297.376 1.069 40 0 CDABMN Cc1ccc(C[N@@H+](CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032176661 347009128 /nfs/dbraw/zinc/00/91/28/347009128.db2.gz QTPYLXPMONXZHX-CYBMUJFWSA-N 0 1 297.376 1.069 40 0 CDABMN O=C([O-])[C@@H]1CC[N@@H+](Cc2ccc(-n3cccn3)cc2)C1 ZINC000062133937 363015367 /nfs/dbraw/zinc/01/53/67/363015367.db2.gz HOTBNEUYCQPMRS-CYBMUJFWSA-N 0 1 271.320 1.779 40 0 CDABMN CCOC(=O)C[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408546618 355980473 /nfs/dbraw/zinc/98/04/73/355980473.db2.gz FYTQEWISONXYPM-UHFFFAOYSA-N 0 1 291.347 1.668 40 0 CDABMN O=C([O-])C[NH2+]C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393341 356989878 /nfs/dbraw/zinc/98/98/78/356989878.db2.gz IFEIQTGDRPSKFT-CQSZACIVSA-N 0 1 262.353 1.573 40 0 CDABMN C[C@@H]1CN(C(=O)OCc2ccccc2)CC[N@H+]1CC(=O)[O-] ZINC000079420079 356996804 /nfs/dbraw/zinc/99/68/04/356996804.db2.gz PDTRJIAGZKUIJK-GFCCVEGCSA-N 0 1 292.335 1.414 40 0 CDABMN COc1ccc(CN2CC3(C2)CCN(C(C)=O)C3)cc1 ZINC000096202638 358719356 /nfs/dbraw/zinc/71/93/56/358719356.db2.gz WTORFGAEOKLSFG-UHFFFAOYSA-N 0 1 274.364 1.749 40 0 CDABMN O=C1C[C@H]2[C@H](CCN2Cc2ccoc2)N1c1cncnc1 ZINC000096245929 358725798 /nfs/dbraw/zinc/72/57/98/358725798.db2.gz GKUJDYHWUXQGSA-KBPBESRZSA-N 0 1 284.319 1.449 40 0 CDABMN CC(C)Oc1ncnc2c1CCN([C@H]1CCOC1)CC2 ZINC000096255654 358728968 /nfs/dbraw/zinc/72/89/68/358728968.db2.gz SSFFRKWISHZVLT-LBPRGKRZSA-N 0 1 277.368 1.453 40 0 CDABMN O=C([O-])C[N@H+]1CCN(CC2CC2)c2ncccc2C1 ZINC000096260850 358729507 /nfs/dbraw/zinc/72/95/07/358729507.db2.gz WREBSMSPDRSWRC-UHFFFAOYSA-N 0 1 261.325 1.198 40 0 CDABMN CO[C@@H](CN[C@H](C(N)=O)c1ccccc1)C(C)C ZINC000073410584 360460181 /nfs/dbraw/zinc/46/01/81/360460181.db2.gz ZGAWJFLUXPHQQZ-STQMWFEESA-N 0 1 250.342 1.474 40 0 CDABMN COc1ccccc1-c1n[nH]c(SCC(N)=O)n1 ZINC000026505522 370687212 /nfs/dbraw/zinc/68/72/12/370687212.db2.gz YYBJHXPLTWPWCQ-UHFFFAOYSA-N 0 1 264.310 1.058 40 0 CDABMN CN(C(=O)c1c(O)cccc1F)[C@@H]1CCCCNC1=O ZINC000225395290 374284593 /nfs/dbraw/zinc/28/45/93/374284593.db2.gz IODOBUQIFOSADR-SNVBAGLBSA-N 0 1 280.299 1.272 40 0 CDABMN CN(C)c1nccc(N2CCN(CCCCCF)CC2)n1 ZINC000225466625 374466886 /nfs/dbraw/zinc/46/68/86/374466886.db2.gz KQNNMMHXXLJCSF-UHFFFAOYSA-N 0 1 295.406 1.804 40 0 CDABMN CCC[C@H](C)[C@@H]1CCC[N@H+]1CC(=O)NCC(=O)[O-] ZINC000225569176 375164515 /nfs/dbraw/zinc/16/45/15/375164515.db2.gz PWNFWQRCPZUIAR-QWRGUYRKSA-N 0 1 256.346 1.088 40 0 CDABMN COc1ccnc(CN2C[C@@H](C)N(C)[C@@H](C)C2)c1OC ZINC000225598644 375169964 /nfs/dbraw/zinc/16/99/64/375169964.db2.gz SVFVMBQTUSDEGE-TXEJJXNPSA-N 0 1 279.384 1.623 40 0 CDABMN CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1C ZINC000057369366 375488782 /nfs/dbraw/zinc/48/87/82/375488782.db2.gz WAWOPVTWFWUGSL-NSHDSACASA-N 0 1 295.383 1.381 40 0 CDABMN COc1cccc(-c2cncc([C@@H]3CNCCO3)n2)c1 ZINC000257197788 190009951 /nfs/dbraw/zinc/00/99/51/190009951.db2.gz JHEFSEMVQUNQFT-HNNXBMFYSA-N 0 1 271.320 1.813 40 0 CDABMN CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218005120 375776022 /nfs/dbraw/zinc/77/60/22/375776022.db2.gz XTTILHAPXQSDJK-NEPJUHHUSA-N 0 1 289.784 1.620 40 0 CDABMN Cn1nccc1NC(=O)c1cc([C@H]2CCCN2C)ccn1 ZINC000257274364 190024646 /nfs/dbraw/zinc/02/46/46/190024646.db2.gz NKSBGMCVHCHGIX-CYBMUJFWSA-N 0 1 285.351 1.834 40 0 CDABMN COc1ncc(NS(=O)(=O)c2ccccc2)cn1 ZINC000224284944 376482310 /nfs/dbraw/zinc/48/23/10/376482310.db2.gz HQTQBFNBFJYXJQ-UHFFFAOYSA-N 0 1 265.294 1.286 40 0 CDABMN O=C(c1cncs1)N1CCNC[C@H]1c1ccccc1 ZINC000257231893 296291912 /nfs/dbraw/zinc/29/19/12/296291912.db2.gz GIPWQRLRGJDRBI-LBPRGKRZSA-N 0 1 273.361 1.930 40 0 CDABMN Cc1cc(C)n(CCCNc2ncnc3[nH]c(C)nc32)n1 ZINC000041121226 379334895 /nfs/dbraw/zinc/33/48/95/379334895.db2.gz QLOMVBCKYNSIRQ-UHFFFAOYSA-N 0 1 285.355 1.977 40 0 CDABMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1cnc2ccccn12 ZINC000006740858 390172546 /nfs/dbraw/zinc/17/25/46/390172546.db2.gz NUBUYUBVXKQILO-GFCCVEGCSA-N 0 1 259.309 1.773 40 0 CDABMN CCc1nc(N)nc(N)c1-c1ccc(N(C)C)cc1 ZINC000013212476 390207533 /nfs/dbraw/zinc/20/75/33/390207533.db2.gz BRKOBFPNLIWTRE-UHFFFAOYSA-N 0 1 257.341 1.936 40 0 CDABMN C[C@@H]([C@H](N)c1ccc(Br)cc1)S(C)(=O)=O ZINC000096524763 390539889 /nfs/dbraw/zinc/53/98/89/390539889.db2.gz PHUSHTWAGLAZOI-XVKPBYJWSA-N 0 1 292.198 1.882 40 0 CDABMN CC[C@@H](O)c1ccc(N2CCN(CC)CC2)nc1C ZINC000072224675 390624973 /nfs/dbraw/zinc/62/49/73/390624973.db2.gz XITITTXYHFCXGU-CQSZACIVSA-N 0 1 263.385 1.975 40 0 CDABMN Cc1ccc(N2CC[C@H]3OCCN(C)[C@H]3CC2)nn1 ZINC000096082182 390912776 /nfs/dbraw/zinc/91/27/76/390912776.db2.gz RUAFSQMCKDJSHL-QWHCGFSZSA-N 0 1 262.357 1.084 40 0 CDABMN CN1C[C@@H](NC(=O)c2cncnc2)[C@@H](c2ccccc2)C1 ZINC000332845712 390979940 /nfs/dbraw/zinc/97/99/40/390979940.db2.gz GRBFRFCPROXMFO-HUUCEWRRSA-N 0 1 282.347 1.304 40 0 CDABMN Cc1nnc(SCCNC(=O)c2cc(F)ccc2F)[nH]1 ZINC000222967365 391918195 /nfs/dbraw/zinc/91/81/95/391918195.db2.gz OITWUKRIMKKRAJ-UHFFFAOYSA-N 0 1 298.318 1.913 40 0 CDABMN CC(C)CSC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000005613917 170119748 /nfs/dbraw/zinc/11/97/48/170119748.db2.gz KLIMQSQXHZRZIP-QMMMGPOBSA-N 0 1 267.441 1.437 40 0 CDABMN Cc1cc(N(C)C)nc(NCCNC(=O)C2CCCC2)n1 ZINC000038488324 174142713 /nfs/dbraw/zinc/14/27/13/174142713.db2.gz BLTPLMRNCMMBAV-UHFFFAOYSA-N 0 1 291.399 1.569 40 0 CDABMN CC(=O)N1CCC[C@@H]1c1nccnc1Nc1ncccn1 ZINC000072384627 176388856 /nfs/dbraw/zinc/38/88/56/176388856.db2.gz SZVZIIUBSSZYKF-LLVKDONJSA-N 0 1 284.323 1.694 40 0 CDABMN Cc1nn(CC(=O)N[C@@H]2CN3CCC2CC3)c(C)c1C ZINC000072397971 176395590 /nfs/dbraw/zinc/39/55/90/176395590.db2.gz PNLHQJACALIKDJ-CQSZACIVSA-N 0 1 276.384 1.019 40 0 CDABMN COC(=O)c1cccc(S(=O)(=O)Nc2cccnc2)c1 ZINC000078516313 177349062 /nfs/dbraw/zinc/34/90/62/177349062.db2.gz FDCKKNQZDLEWPF-UHFFFAOYSA-N 0 1 292.316 1.669 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1scnc1C ZINC000257238755 302330114 /nfs/dbraw/zinc/33/01/14/302330114.db2.gz HMKCAWBWURRZJP-SNVBAGLBSA-N 0 1 292.364 1.697 40 0 CDABMN CCC(=O)Nc1nnc(CCN2CCCCC2)s1 ZINC000095116497 1174496646 /nfs/dbraw/zinc/49/66/46/1174496646.db2.gz ZMYFTUGDWUMPHZ-UHFFFAOYSA-N 0 1 268.386 1.915 40 0 CDABMN CN1CCN(c2ccc(NC(=O)[C@H]3CCCO3)cc2)CC1 ZINC000028245660 930230994 /nfs/dbraw/zinc/23/09/94/930230994.db2.gz PQUCIVARBGKVFU-OAHLLOKOSA-N 0 1 289.379 1.556 40 0 CDABMN O=C(NC1CC1)N1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000096070830 185087078 /nfs/dbraw/zinc/08/70/78/185087078.db2.gz RIOPOLAJXPOKFO-UHFFFAOYSA-N 0 1 286.379 1.461 40 0 CDABMN COCC[C@@H]1CO[C@@]2(CCN(Cc3[nH]cnc3C)C2)C1 ZINC000096072070 185087115 /nfs/dbraw/zinc/08/71/15/185087115.db2.gz ANNNFYNOQVMSNQ-ZFWWWQNUSA-N 0 1 279.384 1.736 40 0 CDABMN O=C(C1CC1)N1CCc2c(CNc3ncccn3)n[nH]c2C1 ZINC000096084119 185092787 /nfs/dbraw/zinc/09/27/87/185092787.db2.gz UVBSORGXVHPFIU-UHFFFAOYSA-N 0 1 298.350 1.107 40 0 CDABMN C[C@H]1c2ncc(CCOc3ccccn3)n2CCN1C ZINC000585098674 342212091 /nfs/dbraw/zinc/21/20/91/342212091.db2.gz WQIKAYXVELYTRR-LBPRGKRZSA-N 0 1 272.352 1.906 40 0 CDABMN CCOc1cc(/C=C2/NC(=O)NC2=O)c(Cl)cc1OC ZINC000085382258 348740858 /nfs/dbraw/zinc/74/08/58/348740858.db2.gz LXMIMACTYHKPRZ-RUDMXATFSA-N 0 1 296.710 1.928 40 0 CDABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2cn3ccccc3n2)C1 ZINC000035084087 356003800 /nfs/dbraw/zinc/00/38/00/356003800.db2.gz KANHECQWVFYSTC-NSHDSACASA-N 0 1 259.309 1.631 40 0 CDABMN Cc1ccc(-c2n[nH]c(CNC(=O)c3cnccn3)n2)cc1 ZINC000012114700 356287854 /nfs/dbraw/zinc/28/78/54/356287854.db2.gz GJGGPSUPWWPZRH-UHFFFAOYSA-N 0 1 294.318 1.500 40 0 CDABMN Cc1ccc(-c2nc(CNC(=O)c3cnccn3)n[nH]2)cc1 ZINC000012114700 356287858 /nfs/dbraw/zinc/28/78/58/356287858.db2.gz GJGGPSUPWWPZRH-UHFFFAOYSA-N 0 1 294.318 1.500 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1ccc(Cl)cc1F ZINC000054369901 357318852 /nfs/dbraw/zinc/31/88/52/357318852.db2.gz AIPACXYDYMAOJO-MRVPVSSYSA-N 0 1 256.708 1.913 40 0 CDABMN O=c1c(Cc2ccccc2)c(O)nc2ncccn12 ZINC000016989293 357582531 /nfs/dbraw/zinc/58/25/31/357582531.db2.gz AXRXFKZSNKIBPB-UHFFFAOYSA-N 0 1 253.261 1.386 40 0 CDABMN CCS(=O)(=O)N1CCCC[C@@H]1c1[nH]ncc1C ZINC000072383266 357832157 /nfs/dbraw/zinc/83/21/57/357832157.db2.gz SMXGKRWDXFNJOI-SNVBAGLBSA-N 0 1 257.359 1.595 40 0 CDABMN c1cc(CN2CCCCC2)nc(N2CCOCC2)n1 ZINC000072397865 357832922 /nfs/dbraw/zinc/83/29/22/357832922.db2.gz FNWBJYHHWXSSOA-UHFFFAOYSA-N 0 1 262.357 1.299 40 0 CDABMN CN(C(=O)OCc1ccccc1)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079413631 358069915 /nfs/dbraw/zinc/06/99/15/358069915.db2.gz VJPNLJCQXWXQAR-CYBMUJFWSA-N 0 1 292.335 1.414 40 0 CDABMN Cn1cc(CN2Cc3n[nH]c(COCC4CC4)c3C2)cn1 ZINC000096260219 358729546 /nfs/dbraw/zinc/72/95/46/358729546.db2.gz XRLLMRAPGKWIJU-UHFFFAOYSA-N 0 1 287.367 1.586 40 0 CDABMN CC(C)(C)OC(=O)N1CC[N@H+](C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000095635166 360608277 /nfs/dbraw/zinc/60/82/77/360608277.db2.gz FUIROEIGZLLCSV-SNVBAGLBSA-N 0 1 286.372 1.791 40 0 CDABMN CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@@](O)(C(F)(F)F)C1 ZINC000358369235 367636706 /nfs/dbraw/zinc/63/67/06/367636706.db2.gz NQZGVIJNVIFROD-CBAPKCEASA-N 0 1 255.236 1.239 40 0 CDABMN CNc1nc2c3nc(N(C)C)nc-3ccc(C)c2[nH]1 ZINC000001865828 374129840 /nfs/dbraw/zinc/12/98/40/374129840.db2.gz CXHKQUKWIWQJDW-UHFFFAOYSA-N 0 1 256.313 1.874 40 0 CDABMN C[C@]1(O)CC[C@@H](C(=O)[O-])[N@@H+](Cc2cccs2)C1 ZINC000306144693 374972105 /nfs/dbraw/zinc/97/21/05/374972105.db2.gz ZMFYFBWLDIOXDP-JQWIXIFHSA-N 0 1 255.339 1.548 40 0 CDABMN Cc1cc(C)nc([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257208805 190012460 /nfs/dbraw/zinc/01/24/60/190012460.db2.gz BNQMICZYJXYYQP-ZDUSSCGKSA-N 0 1 273.340 1.390 40 0 CDABMN CCc1cc(C(=O)N2CCOC[C@@H]2c2[nH]ncc2C)on1 ZINC000257254063 190020844 /nfs/dbraw/zinc/02/08/44/190020844.db2.gz KBKPFUKPIARNEK-LLVKDONJSA-N 0 1 290.323 1.482 40 0 CDABMN c1cc(Nc2cnccn2)nc([C@H]2CNCCO2)c1 ZINC000257298635 190029032 /nfs/dbraw/zinc/02/90/32/190029032.db2.gz RMQJFGQJQMDWMX-LLVKDONJSA-N 0 1 257.297 1.276 40 0 CDABMN Cc1c[nH]c([C@H]2CCN(CC(=O)N3CCCCC3)C2)n1 ZINC000257297742 190029241 /nfs/dbraw/zinc/02/92/41/190029241.db2.gz RIQNSEWMJKCKDK-ZDUSSCGKSA-N 0 1 276.384 1.520 40 0 CDABMN CCC(C)(C)C(=O)N1C[C@@H]2C[C@@H](c3n[nH]c(C)n3)O[C@@H]2C1 ZINC000096045889 390912208 /nfs/dbraw/zinc/91/22/08/390912208.db2.gz JEAGMKJRMSOYBQ-SDDRHHMPSA-N 0 1 292.383 1.838 40 0 CDABMN CCOC[C@@H]1CN(CC2CCOCC2)Cc2ncn(C)c21 ZINC000096060224 390912390 /nfs/dbraw/zinc/91/23/90/390912390.db2.gz OVLITQGLBCUGNT-AWEZNQCLSA-N 0 1 293.411 1.782 40 0 CDABMN CN(C)c1nc(N2CCC[C@H](CC(=O)[O-])C2)cc[nH+]1 ZINC000085436990 135037319 /nfs/dbraw/zinc/03/73/19/135037319.db2.gz FSXONHMFFUVWBE-SNVBAGLBSA-N 0 1 264.329 1.234 40 0 CDABMN Cc1ccc(C[C@H](C(=O)[O-])[NH+]2CCOCC2)c(C)c1 ZINC000057550743 175598791 /nfs/dbraw/zinc/59/87/91/175598791.db2.gz RRTXJARYEASNIL-CQSZACIVSA-N 0 1 263.337 1.631 40 0 CDABMN Cc1cc(CCC(=O)N(C)C)nc([C@H]2CCCCN2)n1 ZINC000072363379 176377651 /nfs/dbraw/zinc/37/76/51/176377651.db2.gz QJCUBAYVDMYBIB-CYBMUJFWSA-N 0 1 276.384 1.620 40 0 CDABMN CCCC(=O)N1CCc2nc([C@@H]3CCCCN3)ncc2C1 ZINC000072390776 176393831 /nfs/dbraw/zinc/39/38/31/176393831.db2.gz PMRQBCHVICGHBZ-AWEZNQCLSA-N 0 1 288.395 1.976 40 0 CDABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1Cc1ccc(C)cc1 ZINC000015707158 277108477 /nfs/dbraw/zinc/10/84/77/277108477.db2.gz RPZABVBHSQRXTN-HNNXBMFYSA-N 0 1 285.347 1.818 40 0 biogenic,in-vitro CDABMN CCN1OC2(CC1=O)CCN(Cc1ccc(CO)o1)CC2 ZINC001549166785 968052184 /nfs/dbraw/zinc/05/21/84/968052184.db2.gz IQDFFTIYCCZMBB-UHFFFAOYSA-N 0 1 294.351 1.290 40 0 CDABMN Nn1c(=O)c(C=Cc2cccs2)n[nH]c1=S ZINC000100314880 342482378 /nfs/dbraw/zinc/48/23/78/342482378.db2.gz WKYZPYZXSHGNKQ-ARJAWSKDSA-N 0 1 252.324 1.247 40 0 CDABMN O=C1CCCC2(CCN(Cc3ccccn3)CC2)N1 ZINC000096047390 185072393 /nfs/dbraw/zinc/07/23/93/185072393.db2.gz MLMFVTUSCVUTFD-UHFFFAOYSA-N 0 1 259.353 1.716 40 0 CDABMN CNC(=O)C1=NO[C@]2(CCN(CCc3ccccc3)C2)C1 ZINC000096074488 185088732 /nfs/dbraw/zinc/08/87/32/185088732.db2.gz NHVISRZKXPIPKP-MRXNPFEDSA-N 0 1 287.363 1.196 40 0 CDABMN CO[C@@H]1CC[N@@H+](CC(=O)[O-])C[C@H]1Cc1cccc(F)c1 ZINC000585273110 342255842 /nfs/dbraw/zinc/25/58/42/342255842.db2.gz ANOUDQJYIRVBNF-TZMCWYRMSA-N 0 1 281.327 1.790 40 0 CDABMN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCNCC1)CC2=O ZINC000085385635 179046395 /nfs/dbraw/zinc/04/63/95/179046395.db2.gz OYTYSASBDMVZTC-LSDHHAIUSA-N 0 1 264.369 1.204 40 0 CDABMN Cc1ccc(CN2CC[C@H]([NH+](C)C)C[C@H]2C(=O)[O-])cc1 ZINC000107214428 186163632 /nfs/dbraw/zinc/16/36/32/186163632.db2.gz HQRWHMJJEVALCL-GJZGRUSLSA-N 0 1 276.380 1.974 40 0 CDABMN O=S(=O)(Nc1ccccc1)c1cc(O)ccc1O ZINC000001719266 355949518 /nfs/dbraw/zinc/94/95/18/355949518.db2.gz ARZGRGIMCMDHPW-UHFFFAOYSA-N 0 1 265.290 1.899 40 0 CDABMN O=c1[nH]c2n[nH]c(=S)n2nc1-c1ccc(F)cc1 ZINC000026443365 356692850 /nfs/dbraw/zinc/69/28/50/356692850.db2.gz ZONYMPGVHCSDHX-UHFFFAOYSA-N 0 1 263.257 1.320 40 0 CDABMN CC(C)N(C[C@H]1CCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404243 356989130 /nfs/dbraw/zinc/98/91/30/356989130.db2.gz DTFUMUUQHRXSHW-MRXNPFEDSA-N 0 1 289.423 1.847 40 0 CDABMN Cc1nnc(C[C@H]2C[C@H]3CN(Cc4ccco4)C[C@H]3O2)o1 ZINC000096220033 358721994 /nfs/dbraw/zinc/72/19/94/358721994.db2.gz NLAHVSOBSNFQFN-IACUBPJLSA-N 0 1 289.335 1.803 40 0 CDABMN CC(=O)N1C[C@H]2CCCN(Cc3cccc(C)n3)[C@H]2C1 ZINC000096246251 358725885 /nfs/dbraw/zinc/72/58/85/358725885.db2.gz NUSHNRVAUSMCED-ZBFHGGJFSA-N 0 1 273.380 1.833 40 0 CDABMN CC(C)(C)OC(C)(C)C(=O)NCc1cc(N)ccn1 ZINC000584578793 374031440 /nfs/dbraw/zinc/03/14/40/374031440.db2.gz GFILTVJXBLAVOH-UHFFFAOYSA-N 0 1 265.357 1.874 40 0 CDABMN O=C(Nc1cc(-c2ccccc2F)[nH]n1)[C@H]1CNCCO1 ZINC000257197565 190010138 /nfs/dbraw/zinc/01/01/38/190010138.db2.gz CYELPCCMTPIIEQ-GFCCVEGCSA-N 0 1 290.298 1.143 40 0 CDABMN Nc1cc(CC[C@H]2CN(Cc3ccccn3)CCO2)ccn1 ZINC000257243076 190018576 /nfs/dbraw/zinc/01/85/76/190018576.db2.gz IFJSECAKJCJEHH-INIZCTEOSA-N 0 1 298.390 1.892 40 0 CDABMN CC(=O)NCc1cc([C@@H]2CCCN2Cc2cnc[nH]2)ccn1 ZINC000257242312 190018852 /nfs/dbraw/zinc/01/88/52/190018852.db2.gz IBWUGKFNSMRFLD-INIZCTEOSA-N 0 1 299.378 1.778 40 0 CDABMN O=C(Cc1cccnc1)N1CCNC[C@H]1c1ccccc1 ZINC000257319331 190033579 /nfs/dbraw/zinc/03/35/79/190033579.db2.gz VRXSTWMMCLFDLP-INIZCTEOSA-N 0 1 281.359 1.797 40 0 CDABMN CCc1n[nH]c(Sc2ccc(C(=O)OC)cc2N)n1 ZINC000070462388 377035735 /nfs/dbraw/zinc/03/57/35/377035735.db2.gz RRSWMEVNBXCECW-UHFFFAOYSA-N 0 1 278.337 1.887 40 0 CDABMN CCc1nc(Sc2ccc(C(=O)OC)cc2N)n[nH]1 ZINC000070462388 377035744 /nfs/dbraw/zinc/03/57/44/377035744.db2.gz RRSWMEVNBXCECW-UHFFFAOYSA-N 0 1 278.337 1.887 40 0 CDABMN CC[C@H]([C@@H](N)c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524942 390539864 /nfs/dbraw/zinc/53/98/64/390539864.db2.gz PIGZCAWJJHMCOH-NEPJUHHUSA-N 0 1 256.371 1.482 40 0 CDABMN COC(=O)c1ccc(N2CCN(C(C)C)CC2)nc1C ZINC000072224742 390624828 /nfs/dbraw/zinc/62/48/28/390624828.db2.gz JQFGMVQWJPBHGU-UHFFFAOYSA-N 0 1 277.368 1.707 40 0 CDABMN CNC(=O)c1sc2ccccc2c1[C@H]1CNCCO1 ZINC000072344090 390627400 /nfs/dbraw/zinc/62/74/00/390627400.db2.gz RWSGZPZIKROELC-SNVBAGLBSA-N 0 1 276.361 1.922 40 0 CDABMN CCN(CC)C(=O)CN1CCC2(CC1)OCCC[C@H]2OC ZINC000257322744 391650047 /nfs/dbraw/zinc/65/00/47/391650047.db2.gz WHFFMJXBCLENGV-CQSZACIVSA-N 0 1 298.427 1.515 40 0 CDABMN Cc1cn[nH]c1[C@]1(C)CCCN(C(=O)c2cncnc2)C1 ZINC000072388773 176393735 /nfs/dbraw/zinc/39/37/35/176393735.db2.gz CTTHEAPMNSZRTH-OAHLLOKOSA-N 0 1 285.351 1.702 40 0 CDABMN COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 ZINC000292643678 278004120 /nfs/dbraw/zinc/00/41/20/278004120.db2.gz BVBOWYJIGPUWAB-UHFFFAOYSA-N 0 1 272.352 1.699 40 0 CDABMN COc1cccc([C@@H]2c3c(C)[nH]nc3C(=O)N2C)c1 ZINC000004908995 278020853 /nfs/dbraw/zinc/02/08/53/278020853.db2.gz GZFZVMLPXUCAOT-CYBMUJFWSA-N 0 1 257.293 1.902 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1cscn1 ZINC000257269514 302329620 /nfs/dbraw/zinc/32/96/20/302329620.db2.gz MQHVYLOWUVNWPR-NSHDSACASA-N 0 1 264.354 1.748 40 0 CDABMN CC(C)Nc1ncc(C2=[NH+]O[C@](C)(C(=O)[O-])C2)cn1 ZINC000226084292 1161389502 /nfs/dbraw/zinc/38/95/02/1161389502.db2.gz YFPQDDDZGXMGSN-LBPRGKRZSA-N 0 1 264.285 1.265 40 0 CDABMN C[C@@H]1CCN([C@@H](C(N)=O)c2ccccc2)C[C@@H]1n1ccnc1 ZINC000247354636 524521401 /nfs/dbraw/zinc/52/14/01/524521401.db2.gz HDCYVZHEHHPOQK-VNQPRFMTSA-N 0 1 298.390 1.993 40 0 CDABMN CCn1cc(C[N@H+]2CCC[C@]2(COC)CC(=O)NC)cn1 ZINC000585279539 342256946 /nfs/dbraw/zinc/25/69/46/342256946.db2.gz ZWSGMIXHWPRIFW-OAHLLOKOSA-N 0 1 294.399 1.020 40 0 CDABMN CC(C)N1Cc2ncn(C)c2[C@@H](C(=O)NCC2CCC2)C1 ZINC000248063313 362147872 /nfs/dbraw/zinc/14/78/72/362147872.db2.gz VHFNGSWRUVBBAZ-ZDUSSCGKSA-N 0 1 290.411 1.644 40 0 CDABMN CO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@H]12 ZINC000107716919 186188594 /nfs/dbraw/zinc/18/85/94/186188594.db2.gz BSNWPJOPLDFQDX-WZRBSPASSA-N 0 1 268.382 1.830 40 0 CDABMN Cc1csc(CN2CCC[C@@]3(CCNC3=O)CC2)n1 ZINC000108525629 186220836 /nfs/dbraw/zinc/22/08/36/186220836.db2.gz QDMHAJPFWOMLBX-CQSZACIVSA-N 0 1 279.409 1.944 40 0 CDABMN Cc1ncc(CN2CCC3(CCCNC3=O)CC2)cn1 ZINC000108525897 186220875 /nfs/dbraw/zinc/22/08/75/186220875.db2.gz PVMKYUULBYQXNA-UHFFFAOYSA-N 0 1 274.368 1.277 40 0 CDABMN COc1ccccc1NCc1nn[nH]c1[Si](C)(C)C ZINC000195800903 358472515 /nfs/dbraw/zinc/47/25/15/358472515.db2.gz RSRTVWWHVYTZTD-UHFFFAOYSA-N 0 1 276.416 1.971 40 0 CDABMN CCOC(=O)C1(O)CCN(Cc2ccccc2)CC1 ZINC000001705547 355949111 /nfs/dbraw/zinc/94/91/11/355949111.db2.gz DQQMUKDYUGBROV-UHFFFAOYSA-N 0 1 263.337 1.577 40 0 CDABMN C[C@H](CNC(=O)c1[nH]nc2c1C[C@@H](C)CC2)n1cncn1 ZINC000012146903 356288825 /nfs/dbraw/zinc/28/88/25/356288825.db2.gz HOIGCRNUCIBFHY-VHSXEESVSA-N 0 1 288.355 1.117 40 0 CDABMN CN(CCc1ccccc1)C(=O)[C@@H]1CNCc2c[nH]nc21 ZINC000019701813 356496027 /nfs/dbraw/zinc/49/60/27/356496027.db2.gz STWMARMCEVRUAT-CQSZACIVSA-N 0 1 284.363 1.298 40 0 CDABMN CSCCNC(=O)c1[nH]nc2c1CCCCC2 ZINC000225584430 357276370 /nfs/dbraw/zinc/27/63/70/357276370.db2.gz CBDPFUIFICTYCK-UHFFFAOYSA-N 0 1 253.371 1.771 40 0 CDABMN COc1ncccc1CN1CCC2(CCNC2=O)CC1 ZINC000096157708 358710184 /nfs/dbraw/zinc/71/01/84/358710184.db2.gz QPVXLVJCZAEJFD-UHFFFAOYSA-N 0 1 275.352 1.192 40 0 CDABMN COc1ncnc2c1CCN(Cc1ccc(C)o1)CC2 ZINC000096255559 358728851 /nfs/dbraw/zinc/72/88/51/358728851.db2.gz DJVFPBGRADSNHN-UHFFFAOYSA-N 0 1 273.336 1.987 40 0 CDABMN CC(C)CCN1C[C@@H]2[C@H](C1)Oc1ncccc1C(=O)N2C ZINC000514290374 360126402 /nfs/dbraw/zinc/12/64/02/360126402.db2.gz ZGECPIRXDARPGX-KGLIPLIRSA-N 0 1 289.379 1.645 40 0 biogenic,in-vitro CDABMN CC1=C(C(=O)OC(C)C)[C@H](c2ccccn2)n2ncnc2N1 ZINC000013131896 373522874 /nfs/dbraw/zinc/52/28/74/373522874.db2.gz QWLKLALXNYURKH-ZDUSSCGKSA-N 0 1 299.334 1.914 40 0 CDABMN Cc1nc(CNC(=O)c2ccc3c(c2)CCCC3)n[nH]1 ZINC000079001420 374753323 /nfs/dbraw/zinc/75/33/23/374753323.db2.gz UTHDTKMWZJEBJU-UHFFFAOYSA-N 0 1 270.336 1.922 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@@H](c2ccccc2)CC1 ZINC000225568933 375164344 /nfs/dbraw/zinc/16/43/44/375164344.db2.gz NWWIVLLOPWZONU-CQSZACIVSA-N 0 1 290.363 1.457 40 0 CDABMN Cc1nn(C)cc1CNCc1ccnn1CC(C)C ZINC000256049937 190003339 /nfs/dbraw/zinc/00/33/39/190003339.db2.gz BZZRKBWRLITLKT-UHFFFAOYSA-N 0 1 261.373 1.871 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@@H](Cc2cccc(F)c2)C1 ZINC000257241717 190018829 /nfs/dbraw/zinc/01/88/29/190018829.db2.gz HZHIFROGFCPVRQ-LBPRGKRZSA-N 0 1 267.300 1.401 40 0 CDABMN CCOC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217993112 375772955 /nfs/dbraw/zinc/77/29/55/375772955.db2.gz ROTMIRMNNONLBQ-QWHCGFSZSA-N 0 1 269.366 1.275 40 0 CDABMN O=C1NC(=O)/C(=C\c2cc(Br)ccc2O)N1 ZINC000101404983 284858328 /nfs/dbraw/zinc/85/83/28/284858328.db2.gz ONMVOZLGRZYZPP-QPJJXVBHSA-N 0 1 283.081 1.335 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CCNc2cccc(C)c2)n1 ZINC000062719207 256720919 /nfs/dbraw/zinc/72/09/19/256720919.db2.gz LKEAAAUYXZEWHC-UHFFFAOYSA-N 0 1 288.351 1.873 40 0 CDABMN CN1CCN(c2ccc([C@@H]3CCCC[N@H+]3C)cn2)CC1 ZINC000072216536 390621301 /nfs/dbraw/zinc/62/13/01/390621301.db2.gz XRVZVLATRZIVIU-HNNXBMFYSA-N 0 1 274.412 1.990 40 0 CDABMN CC[C@H](O)c1ccc(N2CCN(CC)CC2)nc1C ZINC000072224674 390625052 /nfs/dbraw/zinc/62/50/52/390625052.db2.gz XITITTXYHFCXGU-AWEZNQCLSA-N 0 1 263.385 1.975 40 0 CDABMN COc1ccc([C@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])cc1OC ZINC000252515412 392796805 /nfs/dbraw/zinc/79/68/05/392796805.db2.gz JQVHSNOUCFPATK-GHMZBOCLSA-N 0 1 265.309 1.434 40 0 CDABMN Cc1cnn(CC(=O)N2CCC[C@H]2c2[nH]ncc2C)c1 ZINC000072369248 176383697 /nfs/dbraw/zinc/38/36/97/176383697.db2.gz WQUAETVXAILCEA-LBPRGKRZSA-N 0 1 273.340 1.587 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cnccn2)C1 ZINC000072385259 176389872 /nfs/dbraw/zinc/38/98/72/176389872.db2.gz MWYIRECZVUWKQO-SNVBAGLBSA-N 0 1 257.297 1.138 40 0 CDABMN Nc1ccc(C[C@@H]2CCCN(Cc3c[nH]cn3)C2)nn1 ZINC000072387285 176392854 /nfs/dbraw/zinc/39/28/54/176392854.db2.gz YETUVDRDWSAMNR-NSHDSACASA-N 0 1 272.356 1.237 40 0 CDABMN O=S(=O)(Nc1cccnc1)c1ccc2c(c1)COC2 ZINC000078556701 177354473 /nfs/dbraw/zinc/35/44/73/177354473.db2.gz HMTRXYDFUAMFPQ-UHFFFAOYSA-N 0 1 276.317 1.913 40 0 CDABMN CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CCO)C1 ZINC000079407993 177480699 /nfs/dbraw/zinc/48/06/99/177480699.db2.gz INVANCCBUSPUNE-GFCCVEGCSA-N 0 1 272.389 1.700 40 0 CDABMN Cc1nc(CN2C[C@H](C)C(=O)N(C)c3ccccc32)n[nH]1 ZINC000562376880 293147214 /nfs/dbraw/zinc/14/72/14/293147214.db2.gz RLFGNRMMRPRZRS-JTQLQIEISA-N 0 1 285.351 1.732 40 0 CDABMN Cc1cc(CN2C[C@]3(CCNC3=O)CC(F)(F)C2)n[nH]1 ZINC000585093340 342211142 /nfs/dbraw/zinc/21/11/42/342211142.db2.gz QGAFTQMJSGPILO-LBPRGKRZSA-N 0 1 284.310 1.065 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)C1(F)CCC1)CC2 ZINC000585110616 342213558 /nfs/dbraw/zinc/21/35/58/342213558.db2.gz JMPDIWXQKABFNL-UHFFFAOYSA-N 0 1 294.374 1.222 40 0 CDABMN C[NH+](C)C(C)(C)CNC(=O)c1c([O-])cccc1F ZINC000163727769 361992630 /nfs/dbraw/zinc/99/26/30/361992630.db2.gz KECLIAJCWXLVOH-UHFFFAOYSA-N 0 1 254.305 1.601 40 0 CDABMN CN(Cc1cnccn1)[C@@H]1CCCN(c2ccccn2)C1 ZINC000585182310 342232618 /nfs/dbraw/zinc/23/26/18/342232618.db2.gz SGOQICKQEWNCPH-OAHLLOKOSA-N 0 1 283.379 1.972 40 0 CDABMN OC[C@@]1(Cc2ccccc2)CN(Cc2cnc[nH]2)CCO1 ZINC000585277711 342256464 /nfs/dbraw/zinc/25/64/64/342256464.db2.gz XEVINYREPBCRFW-MRXNPFEDSA-N 0 1 287.363 1.216 40 0 CDABMN O=C(c1cc(C2CC2)[nH]n1)N1CC[C@@]2(CCCO2)C(=O)C1 ZINC000585288583 342258821 /nfs/dbraw/zinc/25/88/21/342258821.db2.gz FDNXVXJHTVPMCK-HNNXBMFYSA-N 0 1 289.335 1.251 40 0 CDABMN COc1ccc(CN2CCc3nc(C)[nH]c(=O)c3C2)cc1 ZINC000012113715 356287410 /nfs/dbraw/zinc/28/74/10/356287410.db2.gz MBVTVZZBIMIPAV-UHFFFAOYSA-N 0 1 285.347 1.645 40 0 CDABMN CCCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000055032061 357326861 /nfs/dbraw/zinc/32/68/61/357326861.db2.gz KCSMEDWBXBCAIT-UHFFFAOYSA-N 0 1 293.440 1.530 40 0 CDABMN COc1cc(C=O)ccc1OCCCN1CCN(C)CC1 ZINC000019798113 358143408 /nfs/dbraw/zinc/14/34/08/358143408.db2.gz UIQSXFRSFWMZJH-UHFFFAOYSA-N 0 1 292.379 1.524 40 0 CDABMN C[N@H+]1C[C@@H]2CN(Cc3nccs3)CCC[C@]2(C(=O)[O-])C1 ZINC000096185148 358713965 /nfs/dbraw/zinc/71/39/65/358713965.db2.gz MCECNWPGPWLREB-RISCZKNCSA-N 0 1 295.408 1.372 40 0 CDABMN CO[C@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@@H]21 ZINC000096187009 358715323 /nfs/dbraw/zinc/71/53/23/358715323.db2.gz BSNWPJOPLDFQDX-MDZLAQPJSA-N 0 1 268.382 1.830 40 0 CDABMN CNC(=O)C1=NO[C@@]2(CCN(Cc3ccccc3)C2)C1 ZINC000096225427 358723347 /nfs/dbraw/zinc/72/33/47/358723347.db2.gz SZNRASBBMYXIQC-HNNXBMFYSA-N 0 1 273.336 1.153 40 0 CDABMN Cc1ccc(CNCC[NH2+][C@@]2(C)CCS(=O)(=O)C2)cc1 ZINC000575420378 364819536 /nfs/dbraw/zinc/81/95/36/364819536.db2.gz GZDZXNCHLWUVQF-HNNXBMFYSA-N 0 1 296.436 1.251 40 0 CDABMN CCCC(=O)Nc1cc(N)ccc1N1CCN(C)CC1 ZINC000226258372 367362744 /nfs/dbraw/zinc/36/27/44/367362744.db2.gz MCMYNYHDPUYEEF-UHFFFAOYSA-N 0 1 276.384 1.759 40 0 CDABMN O=C(CCn1ccnc1)N1CCC(c2cnc[nH]2)CC1 ZINC000333128065 205053844 /nfs/dbraw/zinc/05/38/44/205053844.db2.gz IFNDVZKPTXWOIY-UHFFFAOYSA-N 0 1 273.340 1.403 40 0 CDABMN CO[C@H]1CCN(Cc2ccnn2C)C[C@@]12CCCO2 ZINC000257269419 190023766 /nfs/dbraw/zinc/02/37/66/190023766.db2.gz MPWPKFCBCNGMCA-KBPBESRZSA-N 0 1 265.357 1.190 40 0 CDABMN Cc1c[nH]c([C@@H]2CCN(CC(=O)N3CCCCC3)C2)n1 ZINC000257297741 190029026 /nfs/dbraw/zinc/02/90/26/190029026.db2.gz RIQNSEWMJKCKDK-CYBMUJFWSA-N 0 1 276.384 1.520 40 0 CDABMN O=C([O-])[C@H]1C[NH2+][C@@H](c2cc3c(cc2Cl)OCO3)S1 ZINC000408976468 304199116 /nfs/dbraw/zinc/19/91/16/304199116.db2.gz FSXLKURSWFYHNN-NXEZZACHSA-N 0 1 287.724 1.857 40 0 CDABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2cn3cc(F)ccc3n2)C1 ZINC000096516207 390534569 /nfs/dbraw/zinc/53/45/69/390534569.db2.gz FNCTZWAEEZKXKF-SNVBAGLBSA-N 0 1 277.299 1.770 40 0 CDABMN CC(=O)N1CCC[C@H]1c1ccc(N2CCN(C)CC2)nc1 ZINC000072216516 390621375 /nfs/dbraw/zinc/62/13/75/390621375.db2.gz AGQQSMSJJRMLDZ-HNNXBMFYSA-N 0 1 288.395 1.517 40 0 CDABMN O=S(=O)(Cc1ccccc1)NCCc1cnc[nH]1 ZINC000006622717 170219908 /nfs/dbraw/zinc/21/99/08/170219908.db2.gz CXTVOCBOZDKVHS-UHFFFAOYSA-N 0 1 265.338 1.072 40 0 CDABMN CC(=O)N1CCCC[C@@H]1c1cc(C(=O)N(C)C)[nH]n1 ZINC000072380446 176387087 /nfs/dbraw/zinc/38/70/87/176387087.db2.gz DYYZUFQCBGTLIS-GFCCVEGCSA-N 0 1 264.329 1.185 40 0 CDABMN OCCc1cc([C@H]2CCCN2c2ncccn2)n[nH]1 ZINC000072380848 176387393 /nfs/dbraw/zinc/38/73/93/176387393.db2.gz POFHIVXIDSSQBY-GFCCVEGCSA-N 0 1 259.313 1.076 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@@H]1CCCN1CCc1ccncc1 ZINC000072388615 176393521 /nfs/dbraw/zinc/39/35/21/176393521.db2.gz HEILBNZGUZIRQU-AWEZNQCLSA-N 0 1 299.378 1.544 40 0 CDABMN Cc1c[nH]nc1[C@@]1(C)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000072388740 176393714 /nfs/dbraw/zinc/39/37/14/176393714.db2.gz MQJFGBBLNKUMMF-AWEZNQCLSA-N 0 1 273.340 1.635 40 0 CDABMN CCc1ccc(OCC(=O)NCc2n[nH]c(C)n2)cc1 ZINC000078603798 177358836 /nfs/dbraw/zinc/35/88/36/177358836.db2.gz UUZYRHUKDNMMBG-UHFFFAOYSA-N 0 1 274.324 1.371 40 0 CDABMN CN1CCN(C(=O)N2CCSCC2)C(C)(C)C1 ZINC000335067278 290013880 /nfs/dbraw/zinc/01/38/80/290013880.db2.gz ZLFNRFPHYILCHH-UHFFFAOYSA-N 0 1 257.403 1.181 40 0 CDABMN COc1ccc(-c2nnc(Cn3cncn3)[nH]2)cc1OC ZINC000062718946 523219303 /nfs/dbraw/zinc/21/93/03/523219303.db2.gz CDRUFUHZCAFUKS-UHFFFAOYSA-N 0 1 286.295 1.129 40 0 CDABMN Cc1ccc(CN2CCC3(CC(=O)N(C)O3)CC2)cn1 ZINC001549166463 968052117 /nfs/dbraw/zinc/05/21/17/968052117.db2.gz DUQCEMMUPDDKJG-UHFFFAOYSA-N 0 1 275.352 1.518 40 0 CDABMN Cc1cccc(NC(=O)CNC(=O)C(F)(F)F)c1 ZINC000096582546 230386007 /nfs/dbraw/zinc/38/60/07/230386007.db2.gz PWGPSMCEDQVWST-UHFFFAOYSA-N 0 1 260.215 1.612 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccco2)O1 ZINC000096057319 185078027 /nfs/dbraw/zinc/07/80/27/185078027.db2.gz DWFSVMPAEBHBBL-MCIONIFRSA-N 0 1 278.352 1.490 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096057319 185078028 /nfs/dbraw/zinc/07/80/28/185078028.db2.gz DWFSVMPAEBHBBL-MCIONIFRSA-N 0 1 278.352 1.490 40 0 CDABMN [NH3+][C@H]1CCc2nc(-c3ccncc3)[n-]c(=O)c2CC1 ZINC000141521490 348742264 /nfs/dbraw/zinc/74/22/64/348742264.db2.gz AVTDDPWYLZVFOR-SNVBAGLBSA-N 0 1 256.309 1.038 40 0 CDABMN Cn1ccc2c1CNCc1cn(Cc3ccccn3)nc1-2 ZINC000306143588 282721748 /nfs/dbraw/zinc/72/17/48/282721748.db2.gz YGKAMEAFTILPOJ-UHFFFAOYSA-N 0 1 279.347 1.935 40 0 CDABMN Cc1cnc(NCCCN2CCOCC2)c(N)c1 ZINC000036226355 356866786 /nfs/dbraw/zinc/86/67/86/356866786.db2.gz SLOSSIUYERDHHA-UHFFFAOYSA-N 0 1 250.346 1.106 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000079392358 356989742 /nfs/dbraw/zinc/98/97/42/356989742.db2.gz QOYQKCPZDQZSBE-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN O=C(N[C@@H]1CCCN(CCO)C1)OCc1ccccc1 ZINC000079410879 356993650 /nfs/dbraw/zinc/99/36/50/356993650.db2.gz MKKLGXKQIBLBPW-CQSZACIVSA-N 0 1 278.352 1.370 40 0 CDABMN CCN(Cc1ccccc1)C[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079416073 356995631 /nfs/dbraw/zinc/99/56/31/356995631.db2.gz QRRIBLGLNWNCID-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN CCN(Cc1ccccc1)C[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079416073 356995636 /nfs/dbraw/zinc/99/56/36/356995636.db2.gz QRRIBLGLNWNCID-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3Cc2ccoc2)cn1 ZINC000107251947 359017480 /nfs/dbraw/zinc/01/74/80/359017480.db2.gz GNMMRMBCUUWMHV-KGLIPLIRSA-N 0 1 286.335 1.393 40 0 CDABMN CCOc1ncnc2c1C[N@H+]([C@H](C(=O)[O-])C1CC1)CC2 ZINC000635017652 360661060 /nfs/dbraw/zinc/66/10/60/360661060.db2.gz VNEBVHGPEGENLD-LBPRGKRZSA-N 0 1 277.324 1.097 40 0 CDABMN CCN1CCN(c2nc(C)c(CC(C)C)c(=O)[nH]2)CC1 ZINC000008019894 364896936 /nfs/dbraw/zinc/89/69/36/364896936.db2.gz GCAFGKVJEZDSKD-UHFFFAOYSA-N 0 1 278.400 1.419 40 0 CDABMN COC(=O)[C@H]1CNCc2cc(Br)ccc2N1 ZINC000002580924 367127346 /nfs/dbraw/zinc/12/73/46/367127346.db2.gz WXYFFFUOHNKBHK-SNVBAGLBSA-N 0 1 285.141 1.506 40 0 CDABMN CC(C)c1ncncc1C(=O)NCCN1CC=CCC1 ZINC000279793609 367140298 /nfs/dbraw/zinc/14/02/98/367140298.db2.gz DLWWRJMDXWWLPL-UHFFFAOYSA-N 0 1 274.368 1.592 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079413549 372359085 /nfs/dbraw/zinc/35/90/85/372359085.db2.gz DNOJLTMLFHMZQF-GFCCVEGCSA-N 0 1 278.308 1.072 40 0 CDABMN COc1ccc(-c2cncc([C@@H]3CNCCO3)n2)cc1 ZINC000257197890 190010396 /nfs/dbraw/zinc/01/03/96/190010396.db2.gz MJJIULYNYVGVHG-HNNXBMFYSA-N 0 1 271.320 1.813 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cc1ccsc1 ZINC000257246456 190019408 /nfs/dbraw/zinc/01/94/08/190019408.db2.gz IUFMBQFOHNOZRH-GFCCVEGCSA-N 0 1 291.376 1.922 40 0 CDABMN CN1CCN(c2ccc([C@@H](O)c3ccccc3)cn2)CC1 ZINC000072225530 390624210 /nfs/dbraw/zinc/62/42/10/390624210.db2.gz BJHHTHZEFOVBTJ-KRWDZBQOSA-N 0 1 283.375 1.915 40 0 CDABMN CCN1CCN(c2ccc(C(=O)OC)c(C)n2)CC1 ZINC000072224664 390624773 /nfs/dbraw/zinc/62/47/73/390624773.db2.gz BLKBMRSRZYHTRW-UHFFFAOYSA-N 0 1 263.341 1.319 40 0 CDABMN CCOCCCNC(=O)c1c[nH]c2cc(C)ccc2c1=O ZINC000008582744 170342277 /nfs/dbraw/zinc/34/22/77/170342277.db2.gz SUQRPOQVLUTISP-UHFFFAOYSA-N 0 1 288.347 1.993 40 0 CDABMN CN(C)C(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1cccnc1 ZINC000072351371 176374146 /nfs/dbraw/zinc/37/41/46/176374146.db2.gz YIRHFBLWYFYVIX-AWEZNQCLSA-N 0 1 299.378 1.844 40 0 CDABMN Cc1nc(CN2CCC[C@H]2c2[nH]ncc2C(N)=O)cs1 ZINC000072366169 176380913 /nfs/dbraw/zinc/38/09/13/176380913.db2.gz LLSSCAODGRBPTO-NSHDSACASA-N 0 1 291.380 1.611 40 0 CDABMN COc1cccc(OC[C@H]2CCCN(CC(N)=O)C2)c1 ZINC000072367776 176382343 /nfs/dbraw/zinc/38/23/43/176382343.db2.gz XRUUXZPYQSYPGH-LBPRGKRZSA-N 0 1 278.352 1.271 40 0 CDABMN CC(C)C(=O)N[C@H](C)c1n[nH]c(-c2ccncc2)n1 ZINC000072373519 176384850 /nfs/dbraw/zinc/38/48/50/176384850.db2.gz DCJGYJIOIFGAMK-SECBINFHSA-N 0 1 259.313 1.700 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccn(C)n2)C1 ZINC000072385777 176390434 /nfs/dbraw/zinc/39/04/34/176390434.db2.gz HKBJKPAVZCVDLP-SNVBAGLBSA-N 0 1 259.313 1.081 40 0 CDABMN COc1cccc2c(=O)c(Br)n[nH]c12 ZINC000117686362 277458621 /nfs/dbraw/zinc/45/86/21/277458621.db2.gz LGOAFJGMPHDKFW-UHFFFAOYSA-N 0 1 255.071 1.694 40 0 CDABMN Cc1n[nH]c(C2CN(c3ncnc4c3CCCC4)C2)n1 ZINC000895330656 619575709 /nfs/dbraw/zinc/57/57/09/619575709.db2.gz VIWPYUUJLHOADO-UHFFFAOYSA-N 0 1 270.340 1.386 40 0 CDABMN Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1 ZINC000895330656 619575710 /nfs/dbraw/zinc/57/57/10/619575710.db2.gz VIWPYUUJLHOADO-UHFFFAOYSA-N 0 1 270.340 1.386 40 0 CDABMN COc1c2c(cc3c1CN(C)C[C@@H]3OC(C)=O)OCO2 ZINC000034186231 1165738047 /nfs/dbraw/zinc/73/80/47/1165738047.db2.gz LKXAWIFFHGGBRM-LBPRGKRZSA-N 0 1 279.292 1.474 40 0 CDABMN Cn1cc(CN2C[C@@H](n3cccn3)[C@H]3OCCC[C@H]32)cn1 ZINC000096064544 185084259 /nfs/dbraw/zinc/08/42/59/185084259.db2.gz RIGRZWZWRRERRJ-KFWWJZLASA-N 0 1 287.367 1.221 40 0 CDABMN CCOCC(=O)N1CC[C@H]2[C@H]1CCN2Cc1ccccn1 ZINC000096064029 185084572 /nfs/dbraw/zinc/08/45/72/185084572.db2.gz VXLFBMKHSFVVRJ-LSDHHAIUSA-N 0 1 289.379 1.293 40 0 CDABMN COCC[C@@H]1COC2(C1)CCN(Cc1nccn1C)CC2 ZINC000096072972 185088442 /nfs/dbraw/zinc/08/84/42/185088442.db2.gz YSUQNJFHMBRSAM-AWEZNQCLSA-N 0 1 293.411 1.828 40 0 CDABMN COCCN1CC[C@@]12CCN(C(=O)Cc1ccccc1)C2 ZINC000096075957 185090355 /nfs/dbraw/zinc/09/03/55/185090355.db2.gz YCWBRGAEMFUIOY-QGZVFWFLSA-N 0 1 288.391 1.552 40 0 CDABMN CO[C@@]1(CCC(N)=O)CCCN(Cc2ccc(C)nc2)C1 ZINC000585277709 342256327 /nfs/dbraw/zinc/25/63/27/342256327.db2.gz XEITYOHVSKFRFU-MRXNPFEDSA-N 0 1 291.395 1.637 40 0 CDABMN O=C(NCC[C@H]1CNCc2ccnn21)c1ccsc1 ZINC000247471480 362112267 /nfs/dbraw/zinc/11/22/67/362112267.db2.gz FMKFVIGMOVQUPA-NSHDSACASA-N 0 1 276.365 1.409 40 0 CDABMN CC(C)(C)[C@H](NCc1ccc(Cl)nc1)C(N)=O ZINC000081606470 362217565 /nfs/dbraw/zinc/21/75/65/362217565.db2.gz MSHDBKXOEUKYGK-SNVBAGLBSA-N 0 1 255.749 1.725 40 0 CDABMN COc1c(CNCCn2cc(C)cn2)c(C)nn1C ZINC000105908418 186088312 /nfs/dbraw/zinc/08/83/12/186088312.db2.gz NZNPNDLYTGDUDM-UHFFFAOYSA-N 0 1 263.345 1.032 40 0 CDABMN CC(=O)N1CCO[C@H]2CCN(Cc3ncccc3C)C[C@@H]21 ZINC000108534121 186222633 /nfs/dbraw/zinc/22/26/33/186222633.db2.gz BPZCLCZGYMBWLD-HOTGVXAUSA-N 0 1 289.379 1.212 40 0 CDABMN COC[C@@H]1CCCN(Cc2ccc(C(=O)OC)o2)C1 ZINC000062161070 363033189 /nfs/dbraw/zinc/03/31/89/363033189.db2.gz QZQALMPFBLRJOI-LLVKDONJSA-N 0 1 267.325 1.925 40 0 CDABMN CCN1CCCN(C(=O)C(=O)Nc2cccc(F)c2)CC1 ZINC000155699647 188222572 /nfs/dbraw/zinc/22/25/72/188222572.db2.gz PPZULOATDGSXKC-UHFFFAOYSA-N 0 1 293.342 1.318 40 0 CDABMN COCCn1nnnc1[C@H](C(C)C)N1CCC[C@@H](C)C1 ZINC000012642168 366227395 /nfs/dbraw/zinc/22/73/95/366227395.db2.gz ZMZONOIDJMWUHZ-OLZOCXBDSA-N 0 1 281.404 1.749 40 0 CDABMN Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1 ZINC000001760471 355951453 /nfs/dbraw/zinc/95/14/53/355951453.db2.gz UOPFCBSLFZVUQM-UHFFFAOYSA-N 0 1 265.290 1.513 40 0 CDABMN CC(C)(C)OC(=O)NC[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410426 356992140 /nfs/dbraw/zinc/99/21/40/356992140.db2.gz SYNLFNAVZBJVTM-JTQLQIEISA-N 0 1 272.345 1.308 40 0 CDABMN C[C@@H]1NC(=O)COC12CCN(Cc1ccoc1)CC2 ZINC000096201471 358718464 /nfs/dbraw/zinc/71/84/64/358718464.db2.gz RZABZUVMRSHVEE-NSHDSACASA-N 0 1 264.325 1.149 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@@]2(CCN(c3ccsc3)C2=O)C1 ZINC000096224749 358723003 /nfs/dbraw/zinc/72/30/03/358723003.db2.gz NIWYHVKQWJFDKR-CQSZACIVSA-N 0 1 294.376 1.652 40 0 CDABMN O=c1[nH][n-]c2c1[C@H]1CC[C@@H](C2)[N@@H+]1Cc1ccccc1 ZINC000100483642 364199697 /nfs/dbraw/zinc/19/96/97/364199697.db2.gz BSPOJNBSPUPMFB-YUTCNCBUSA-N 0 1 255.321 1.525 40 0 CDABMN O=c1[nH][n-]c2c1[C@H]1CC[C@@H](C2)[N@H+]1Cc1ccccc1 ZINC000100483642 364199703 /nfs/dbraw/zinc/19/97/03/364199703.db2.gz BSPOJNBSPUPMFB-YUTCNCBUSA-N 0 1 255.321 1.525 40 0 CDABMN COc1ccc(OC)c(-c2ccc3nnc([C@H](C)N)n3n2)c1 ZINC000217555150 375671756 /nfs/dbraw/zinc/67/17/56/375671756.db2.gz MXLSJGJKCOSHSM-VIFPVBQESA-N 0 1 299.334 1.828 40 0 CDABMN Cc1c[nH]c([C@@H]2CCCN(Cc3ccn(C)n3)C2)n1 ZINC000257223099 190014697 /nfs/dbraw/zinc/01/46/97/190014697.db2.gz DVWBAMDSSKXOQO-GFCCVEGCSA-N 0 1 259.357 1.831 40 0 CDABMN Cc1nccc([C@H]2CCCN(C(=O)CN3CCCC3)C2)n1 ZINC000257241597 190018329 /nfs/dbraw/zinc/01/83/29/190018329.db2.gz HYQNGXQCNHDNNR-AWEZNQCLSA-N 0 1 288.395 1.587 40 0 CDABMN CO[C@@H]1CC[C@H]2N(C(=O)c3ccn[nH]3)CC[C@@]2(C)C1 ZINC000257272044 190023986 /nfs/dbraw/zinc/02/39/86/190023986.db2.gz NAWCVXCWKBCIOH-QKCSRTOESA-N 0 1 263.341 1.829 40 0 CDABMN Nc1nccnc1C[C@H]1CCCN(Cc2cnccn2)C1 ZINC000257296740 190028523 /nfs/dbraw/zinc/02/85/23/190028523.db2.gz REEUOXIAZBNQFP-GFCCVEGCSA-N 0 1 284.367 1.304 40 0 CDABMN FC(F)(F)CCN1CCOC[C@H](Cc2ccncn2)C1 ZINC000257299300 190029401 /nfs/dbraw/zinc/02/94/01/190029401.db2.gz RPMLCZHINJPPGJ-LLVKDONJSA-N 0 1 289.301 1.920 40 0 CDABMN Nc1nc2nc([C@@H]3CCCCN3CCO)ccc2s1 ZINC000257329727 190034735 /nfs/dbraw/zinc/03/47/35/190034735.db2.gz XLGDTUAKGCVVPH-JTQLQIEISA-N 0 1 278.381 1.793 40 0 CDABMN CCCCc1ncc(CN2C[C@H](O)[C@]3(CCCO3)C2)[nH]1 ZINC000257335802 190036338 /nfs/dbraw/zinc/03/63/38/190036338.db2.gz YLYFOBJFRSOBTK-ZFWWWQNUSA-N 0 1 279.384 1.478 40 0 CDABMN O=C1CCCC2(CCN(Cc3cccnc3)CC2)N1 ZINC000096047391 284785881 /nfs/dbraw/zinc/78/58/81/284785881.db2.gz JDRRNORIZUCYQS-UHFFFAOYSA-N 0 1 259.353 1.716 40 0 CDABMN O=C(N[C@H]1CCc2nc[nH]c2C1)[C@H]1CCc2ccccc2O1 ZINC000333117915 391855728 /nfs/dbraw/zinc/85/57/28/391855728.db2.gz HSPJXJLXTDXVGZ-BLLLJJGKSA-N 0 1 297.358 1.777 40 0 CDABMN CCc1ccc([C@@H]2[C@H](N)[C@H]2S(=O)(=O)CC)cc1 ZINC000252514083 392797168 /nfs/dbraw/zinc/79/71/68/392797168.db2.gz BDLRAUUMHXAQOZ-AGIUHOORSA-N 0 1 253.367 1.477 40 0 CDABMN Cc1cccc(CN2CCCN(c3ncccn3)CC2)n1 ZINC000072351145 176374369 /nfs/dbraw/zinc/37/43/69/176374369.db2.gz KNMZCUZUQIWAIR-UHFFFAOYSA-N 0 1 283.379 1.892 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccn(C)n1 ZINC000072364215 176378895 /nfs/dbraw/zinc/37/88/95/176378895.db2.gz GECGBCBQGUNOBF-NSHDSACASA-N 0 1 259.313 1.429 40 0 CDABMN Cc1cccc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388670 176393081 /nfs/dbraw/zinc/39/30/81/176393081.db2.gz KGXABNDDLREHDR-LBPRGKRZSA-N 0 1 299.334 1.189 40 0 CDABMN CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410778 278377395 /nfs/dbraw/zinc/37/73/95/278377395.db2.gz PCIKPEWJZCNCKE-GFCCVEGCSA-N 0 1 298.383 1.935 40 0 CDABMN Cc1c[nH]nc1[C@@H]1CCCCN1C(=O)CN1CCCC1 ZINC000257338634 301033809 /nfs/dbraw/zinc/03/38/09/301033809.db2.gz YYGQKRWHQADKMT-ZDUSSCGKSA-N 0 1 276.384 1.868 40 0 CDABMN Cc1ncsc1CN1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O ZINC000682556430 483285338 /nfs/dbraw/zinc/28/53/38/483285338.db2.gz JBNZVESHSFILGY-NHCYSSNCSA-N 0 1 265.382 1.537 40 0 CDABMN CCN(C)c1ncnc2c1CCN(Cc1ccccn1)CC2 ZINC000096058796 185079496 /nfs/dbraw/zinc/07/94/96/185079496.db2.gz YDCCAFCYPBXLTF-UHFFFAOYSA-N 0 1 297.406 1.929 40 0 CDABMN COc1cccc(CN2CCC3(CNC(=O)C3)CC2)n1 ZINC000108529218 186222084 /nfs/dbraw/zinc/22/20/84/186222084.db2.gz XLIGLKLGKLFAPJ-UHFFFAOYSA-N 0 1 275.352 1.192 40 0 CDABMN O=C(c1cc(-c2cccs2)[nH]n1)N1CCC[C@@H]1CO ZINC000153909486 188111722 /nfs/dbraw/zinc/11/17/22/188111722.db2.gz OAZAOJROTBQBTQ-SECBINFHSA-N 0 1 277.349 1.735 40 0 CDABMN CC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1 ZINC000096184635 358714297 /nfs/dbraw/zinc/71/42/97/358714297.db2.gz BYJNPMZIOZJZNE-UONOGXRCSA-N 0 1 291.399 1.187 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 ZINC000096187252 358715083 /nfs/dbraw/zinc/71/50/83/358715083.db2.gz YYSYXNUCDBMDSS-JHJVBQTASA-N 0 1 264.325 1.148 40 0 CDABMN c1cc2n(n1)C[C@H](COCC1CC1)CN([C@H]1CCOC1)C2 ZINC000107210856 359017732 /nfs/dbraw/zinc/01/77/32/359017732.db2.gz YVKSCWZGGJNTKH-ZBFHGGJFSA-N 0 1 291.395 1.530 40 0 CDABMN COC[C@H](O)CN(C)Cc1cc(Cl)nc(Cl)c1 ZINC000075739676 360161881 /nfs/dbraw/zinc/16/18/81/360161881.db2.gz LNXJUVZPYVUYIE-SECBINFHSA-N 0 1 279.167 1.828 40 0 CDABMN C[C@@H]([C@@H](C(=O)[O-])N1CCCCC1)[NH+]1CCCCC1 ZINC000019366261 296215091 /nfs/dbraw/zinc/21/50/91/296215091.db2.gz TYOYGBAMBMYYDQ-STQMWFEESA-N 0 1 254.374 1.800 40 0 CDABMN COc1cc(CNC(=O)[C@H]2CCc3[nH]cnc3C2)ccn1 ZINC000225513907 374627940 /nfs/dbraw/zinc/62/79/40/374627940.db2.gz QSPJIBNVRKENDP-NSHDSACASA-N 0 1 286.335 1.235 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NCc1ccco1)C2 ZINC000225517059 374647666 /nfs/dbraw/zinc/64/76/66/374647666.db2.gz MMNDKFPCQKQWHE-SNVBAGLBSA-N 0 1 259.309 1.732 40 0 CDABMN COC(=O)[C@H]1C[C@]2(c3ccccc3NC2=O)N2CCC[C@@H]12 ZINC000216298108 375393930 /nfs/dbraw/zinc/39/39/30/375393930.db2.gz GILNPVJKDQWNGY-YNZJMPHRSA-N 0 1 286.331 1.491 40 0 CDABMN O[C@H]1CN(Cc2cncs2)CC[C@@]12CCCO2 ZINC000257260638 190022770 /nfs/dbraw/zinc/02/27/70/190022770.db2.gz LDRXBXPISOWIRI-RYUDHWBXSA-N 0 1 254.355 1.259 40 0 CDABMN CO[C@H]1CN(Cc2cnc(C)nc2)CC[C@@]12CCCO2 ZINC000257279352 190025366 /nfs/dbraw/zinc/02/53/66/190025366.db2.gz OGEZCKVMDRILSB-GJZGRUSLSA-N 0 1 277.368 1.555 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cc1cccnc1 ZINC000257342290 190037013 /nfs/dbraw/zinc/03/70/13/190037013.db2.gz ZNZPDCBCTSHQJS-CYBMUJFWSA-N 0 1 286.335 1.256 40 0 CDABMN COc1ncc(NS(=O)(=O)c2ccc(Cl)cc2)cn1 ZINC000224285547 376484531 /nfs/dbraw/zinc/48/45/31/376484531.db2.gz PNUYSLALLCCDOQ-UHFFFAOYSA-N 0 1 299.739 1.939 40 0 CDABMN CCCOC(=O)c1cc(N)ccc1N1CCN(CC)CC1 ZINC000070461615 377035437 /nfs/dbraw/zinc/03/54/37/377035437.db2.gz NBIFAGMHFSRMNQ-UHFFFAOYSA-N 0 1 291.395 1.978 40 0 CDABMN Cc1nc2c(ncnc2N(C)Cc2cn(C)nc2C)[nH]1 ZINC000041121238 379333560 /nfs/dbraw/zinc/33/35/60/379333560.db2.gz BBJBXDGHBHDTSI-UHFFFAOYSA-N 0 1 271.328 1.340 40 0 CDABMN COCCCn1c(=O)[nH]c(Cl)c(Cl)c1=O ZINC000096524098 390537446 /nfs/dbraw/zinc/53/74/46/390537446.db2.gz KEGBFVRMTZOYDM-UHFFFAOYSA-N 0 1 253.085 1.292 40 0 CDABMN COc1ccc(OC)c([C@@H]2c3c(C)[nH]nc3C(=O)N2C)c1 ZINC000004909126 170039942 /nfs/dbraw/zinc/03/99/42/170039942.db2.gz QKGHJHKOVCRUDL-CQSZACIVSA-N 0 1 287.319 1.910 40 0 CDABMN CC(C)(C)C(=O)NCCc1nc(-c2cccnc2)n[nH]1 ZINC000072373516 176384745 /nfs/dbraw/zinc/38/47/45/176384745.db2.gz AJALLXIFXOTLHX-UHFFFAOYSA-N 0 1 273.340 1.572 40 0 CDABMN CC(C)(C)C(=O)NCCc1n[nH]c(-c2cccnc2)n1 ZINC000072373516 176384747 /nfs/dbraw/zinc/38/47/47/176384747.db2.gz AJALLXIFXOTLHX-UHFFFAOYSA-N 0 1 273.340 1.572 40 0 CDABMN CN(C)c1ccncc1NS(=O)(=O)c1ccccc1 ZINC000078556752 177354495 /nfs/dbraw/zinc/35/44/95/177354495.db2.gz YGPIUQCTPAAIPR-UHFFFAOYSA-N 0 1 277.349 1.948 40 0 CDABMN Cn1cccc1C(=O)N1CCNC[C@H]1c1ccccc1 ZINC000257315376 302963140 /nfs/dbraw/zinc/96/31/40/302963140.db2.gz VBBSAANWWNMFMQ-HNNXBMFYSA-N 0 1 269.348 1.812 40 0 CDABMN CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1ccco1 ZINC000096055803 185076459 /nfs/dbraw/zinc/07/64/59/185076459.db2.gz SFRNZHVBZHFNAE-KGLIPLIRSA-N 0 1 277.368 1.016 40 0 CDABMN Cc1cccc(CN2Cc3n[nH]c(COCCO)c3C2)n1 ZINC000096086703 185093390 /nfs/dbraw/zinc/09/33/90/185093390.db2.gz RENZNFIXMXCXDQ-UHFFFAOYSA-N 0 1 288.351 1.138 40 0 CDABMN F[C@@H]1CN(CC2CC2)C[C@@H]1OCc1nc2cc[nH]cc-2n1 ZINC000096112129 185101678 /nfs/dbraw/zinc/10/16/78/185101678.db2.gz ATRDQNVQFAAHNP-RISCZKNCSA-N 0 1 290.342 1.907 40 0 biogenic,in-vitro CDABMN c1cc2n(n1)CC[C@H](COc1ncccn1)N(C1CCC1)C2 ZINC000585098618 342212014 /nfs/dbraw/zinc/21/20/14/342212014.db2.gz ZRRDJHUDZJGRPM-OAHLLOKOSA-N 0 1 299.378 1.879 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)C1CC(F)C1)CC2 ZINC000585110625 342213532 /nfs/dbraw/zinc/21/35/32/342213532.db2.gz NWDBYUCCQFMPAL-UHFFFAOYSA-N 0 1 294.374 1.078 40 0 CDABMN O=C(c1cccc(Br)c1)N1CCNCC1 ZINC000019506137 358503215 /nfs/dbraw/zinc/50/32/15/358503215.db2.gz NIWDJNXTGZQJFZ-UHFFFAOYSA-N 0 1 269.142 1.495 40 0 CDABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccc2c(c1)OCCO2 ZINC000032113870 356834201 /nfs/dbraw/zinc/83/42/01/356834201.db2.gz JTPGRTDPBDBYIW-UHFFFAOYSA-N 0 1 265.309 1.753 40 0 CDABMN CN(Cc1ccccc1)C[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000079416041 356995719 /nfs/dbraw/zinc/99/57/19/356995719.db2.gz OTXLUJPDRDTOLU-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN CN(Cc1ccccc1)C[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079416041 356995722 /nfs/dbraw/zinc/99/57/22/356995722.db2.gz OTXLUJPDRDTOLU-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN O=C([O-])c1ccc(CNCC[NH+]2CCCCC2)o1 ZINC000019797654 357915277 /nfs/dbraw/zinc/91/52/77/357915277.db2.gz CNSYLNGYSHHMQQ-UHFFFAOYSA-N 0 1 252.314 1.553 40 0 CDABMN O=C(c1ccco1)N1CC2(C1)C[C@H](CO)CN2CC1CC1 ZINC000585093965 358098842 /nfs/dbraw/zinc/09/88/42/358098842.db2.gz UFBUJTNDLZUMFP-ZDUSSCGKSA-N 0 1 290.363 1.198 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 ZINC000100177744 358642514 /nfs/dbraw/zinc/64/25/14/358642514.db2.gz ZQZNONTZWRGAPS-PHIMTYICSA-N 0 1 286.372 1.839 40 0 CDABMN CCOC[C@@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031666611 359641457 /nfs/dbraw/zinc/64/14/57/359641457.db2.gz MQCDIELPAMDKKB-HNNXBMFYSA-N 0 1 264.369 1.206 40 0 CDABMN CO[C@]1(C)C[C@H](NC(=O)c2[nH]nc3c2CCC3)C1(C)C ZINC000073269111 360349571 /nfs/dbraw/zinc/34/95/71/360349571.db2.gz ODPJPDIXVNTTKC-XHDPSFHLSA-N 0 1 277.368 1.832 40 0 CDABMN O=C1NC(=O)/C(=C\c2cccn2-c2ccc(O)cc2)N1 ZINC000409050100 363871115 /nfs/dbraw/zinc/87/11/15/363871115.db2.gz YUKNCGWOGPQPKS-XYOKQWHBSA-N 0 1 269.260 1.363 40 0 CDABMN O=C([O-])[C@@H]1CC[C@@H](C(=O)N2CCCCC2)[N@@H+]1C1CC1 ZINC000630676282 369683048 /nfs/dbraw/zinc/68/30/48/369683048.db2.gz WBANOFBRHNQDRM-RYUDHWBXSA-N 0 1 266.341 1.079 40 0 CDABMN O=C([O-])[C@@H]1CC[C@@H](C(=O)N2CCCCC2)[N@H+]1C1CC1 ZINC000630676282 369683051 /nfs/dbraw/zinc/68/30/51/369683051.db2.gz WBANOFBRHNQDRM-RYUDHWBXSA-N 0 1 266.341 1.079 40 0 CDABMN COCCOC1CCN(C(=O)[C@@H](N)c2ccccc2)CC1 ZINC000225484865 374495398 /nfs/dbraw/zinc/49/53/98/374495398.db2.gz PWWLQOIJQFGOTG-HNNXBMFYSA-N 0 1 292.379 1.340 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)C3CCC3)C2)C1 ZINC000306127132 374967222 /nfs/dbraw/zinc/96/72/22/374967222.db2.gz FPFIGXKVLARIJS-CYBMUJFWSA-N 0 1 280.412 1.746 40 0 CDABMN CCCn1cc(CNCc2cc(C)nn2C)c(C)n1 ZINC000256054531 190005234 /nfs/dbraw/zinc/00/52/34/190005234.db2.gz WSEBFYQXRCFTIZ-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN Cc1cncc([C@@H]2CCCN2C(=O)c2cnc[nH]2)n1 ZINC000257230114 190015934 /nfs/dbraw/zinc/01/59/34/190015934.db2.gz GAWLLXFFDDGURF-LBPRGKRZSA-N 0 1 257.297 1.485 40 0 CDABMN CNc1cccc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257292796 190027546 /nfs/dbraw/zinc/02/75/46/190027546.db2.gz QMYWETCMZQRKHR-LBPRGKRZSA-N 0 1 287.323 1.060 40 0 CDABMN O=C1NC(=O)/C(=C\c2ccc(N3CCCCCC3)o2)N1 ZINC000409060232 296356325 /nfs/dbraw/zinc/35/63/25/296356325.db2.gz YPJRQPMDAYHYQR-PKNBQFBNSA-N 0 1 275.308 1.840 40 0 CDABMN Cc1nnc(SCC(=O)Nc2nccs2)[nH]1 ZINC000014152492 391203703 /nfs/dbraw/zinc/20/37/03/391203703.db2.gz WCAYSIYSNKVEBC-UHFFFAOYSA-N 0 1 255.328 1.300 40 0 CDABMN Cc1n[nH]c(SCC(=O)Nc2nccs2)n1 ZINC000014152492 391203706 /nfs/dbraw/zinc/20/37/06/391203706.db2.gz WCAYSIYSNKVEBC-UHFFFAOYSA-N 0 1 255.328 1.300 40 0 CDABMN O=C([O-])c1ccc(C[N@@H+]2C[C@@H]3C[C@@H](O)C[C@@H]3C2)cc1 ZINC000257326360 391649682 /nfs/dbraw/zinc/64/96/82/391649682.db2.gz WWYJTBYUUPANMN-WDNDVIMCSA-N 0 1 261.321 1.588 40 0 CDABMN COCc1cc(O)c2c(=O)n(-c3ccc(F)cc3)nc-2[nH]1 ZINC000008020791 170314036 /nfs/dbraw/zinc/31/40/36/170314036.db2.gz OISNNZAOOYULNF-UHFFFAOYSA-N 0 1 289.266 1.293 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@H](NCc2ncc[nH]2)C1 ZINC000071029338 176022032 /nfs/dbraw/zinc/02/20/32/176022032.db2.gz JDYHMAXSNFUEDM-NSHDSACASA-N 0 1 280.372 1.899 40 0 CDABMN CC[C@@H]1CCCCN1CC(=O)Nc1cc(C)nn1C ZINC000071814559 176268713 /nfs/dbraw/zinc/26/87/13/176268713.db2.gz KQSBLBKYFDMSPY-GFCCVEGCSA-N 0 1 264.373 1.932 40 0 CDABMN CC(C)C(=O)N1CCC[C@H]1c1cc(CCO)[nH]n1 ZINC000072361223 176377570 /nfs/dbraw/zinc/37/75/70/176377570.db2.gz VDPGIALPDRVMMC-LBPRGKRZSA-N 0 1 251.330 1.264 40 0 CDABMN COc1ccc([C@@H]2C[C@@H](C)N(CCS(C)(=O)=O)C2)cc1 ZINC000076393058 177014127 /nfs/dbraw/zinc/01/41/27/177014127.db2.gz WPLZMBYXNBJWHB-TZMCWYRMSA-N 0 1 297.420 1.918 40 0 CDABMN Cc1nc2cc(F)ccc2n1C1CCN(CC(N)=O)CC1 ZINC000035314265 274849799 /nfs/dbraw/zinc/84/97/99/274849799.db2.gz HLNPFHDRDGVCBD-UHFFFAOYSA-N 0 1 290.342 1.606 40 0 CDABMN O=C([O-])[C@H](c1ccsc1)[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000568402533 294030664 /nfs/dbraw/zinc/03/06/64/294030664.db2.gz LVSBTUDUCQRVQA-RYUDHWBXSA-N 0 1 292.364 1.802 40 0 CDABMN O=C([O-])[C@H](c1ccsc1)[N@H+]1CCC[C@H](n2cncn2)C1 ZINC000568402533 294030666 /nfs/dbraw/zinc/03/06/66/294030666.db2.gz LVSBTUDUCQRVQA-RYUDHWBXSA-N 0 1 292.364 1.802 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccsc1 ZINC000257309568 302330028 /nfs/dbraw/zinc/33/00/28/302330028.db2.gz UBKYTYCRMPVDDV-LLVKDONJSA-N 0 1 277.349 1.993 40 0 CDABMN O=C(NCc1cnc2n1CCN(CC1CC1)C2)C1CC1 ZINC000096061939 185082912 /nfs/dbraw/zinc/08/29/12/185082912.db2.gz YVZPCEOQNWUBTA-UHFFFAOYSA-N 0 1 274.368 1.135 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccco2)C1 ZINC000096083186 185091993 /nfs/dbraw/zinc/09/19/93/185091993.db2.gz KEWBKTAMSBVIMA-IACUBPJLSA-N 0 1 278.352 1.347 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(S(=O)(=O)c2cccs2)C1 ZINC000585181897 342232733 /nfs/dbraw/zinc/23/27/33/342232733.db2.gz AMWIJYZLWXTGIQ-JTQLQIEISA-N 0 1 297.405 1.958 40 0 CDABMN Cc1c[nH]nc1[C@H]1CCCCN1C(=O)CN1CCCC1 ZINC000257338633 362587144 /nfs/dbraw/zinc/58/71/44/362587144.db2.gz YYGQKRWHQADKMT-CYBMUJFWSA-N 0 1 276.384 1.868 40 0 CDABMN C[C@H]1CCCCN1S(=O)(=O)c1ccsc1CN ZINC000015424079 356416068 /nfs/dbraw/zinc/41/60/68/356416068.db2.gz QZCGHWDOVGCECW-VIFPVBQESA-N 0 1 274.411 1.770 40 0 CDABMN C[C@@H](NC(=O)c1cccnc1)c1n[nH]c(-c2ccncc2)n1 ZINC000019458036 356486810 /nfs/dbraw/zinc/48/68/10/356486810.db2.gz UHVLBHZAAPMXDF-SNVBAGLBSA-N 0 1 294.318 1.753 40 0 CDABMN CN(C[C@@H]1CCCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404157 356989284 /nfs/dbraw/zinc/98/92/84/356989284.db2.gz KBZJWKHZJFYMLV-HNNXBMFYSA-N 0 1 275.396 1.458 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1 ZINC000096187232 358714952 /nfs/dbraw/zinc/71/49/52/358714952.db2.gz ZUKJJYNLYSQARF-RBSFLKMASA-N 0 1 289.379 1.292 40 0 CDABMN c1cc2n(n1)C[C@H](COCC1CC1)CN([C@@H]1CCOC1)C2 ZINC000096189127 358715061 /nfs/dbraw/zinc/71/50/61/358715061.db2.gz YVKSCWZGGJNTKH-GDBMZVCRSA-N 0 1 291.395 1.530 40 0 CDABMN CNC(=O)[C@H]1CCCN1CCOc1ccc(SC)cc1 ZINC000075646557 359295557 /nfs/dbraw/zinc/29/55/57/359295557.db2.gz MYXZOTROURIMRW-CQSZACIVSA-N 0 1 294.420 1.998 40 0 CDABMN Cn1cc(CNC2CCN(c3nccs3)CC2)nn1 ZINC000329675970 361702491 /nfs/dbraw/zinc/70/24/91/361702491.db2.gz VZNWSBPHTMDUJY-UHFFFAOYSA-N 0 1 278.385 1.030 40 0 CDABMN Cc1cccc(-n2cccc2/C=C2/NC(=O)NC2=O)c1 ZINC000409055594 363879427 /nfs/dbraw/zinc/87/94/27/363879427.db2.gz JLPWOOADLGPDIJ-UKTHLTGXSA-N 0 1 267.288 1.966 40 0 CDABMN C[C@@H]([C@H](C(=O)[O-])N1CCCCC1)[NH+]1CCCCC1 ZINC000019366264 296215785 /nfs/dbraw/zinc/21/57/85/296215785.db2.gz TYOYGBAMBMYYDQ-QWHCGFSZSA-N 0 1 254.374 1.800 40 0 CDABMN CCn1cc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c(C)n1 ZINC000257295744 190028179 /nfs/dbraw/zinc/02/81/79/190028179.db2.gz QZRAUQHULGEAFW-GJZGRUSLSA-N 0 1 279.384 1.327 40 0 CDABMN COC[C@@H]1Cn2ccnc2CN(CC2CCOCC2)C1 ZINC000096059105 390912336 /nfs/dbraw/zinc/91/23/36/390912336.db2.gz IVCVEMHAXISAOH-AWEZNQCLSA-N 0 1 279.384 1.388 40 0 CDABMN CNc1ncc(CNCc2ccc(OC)cc2)cn1 ZINC000062717471 391571063 /nfs/dbraw/zinc/57/10/63/391571063.db2.gz LSELSWILWONROT-UHFFFAOYSA-N 0 1 258.325 1.817 40 0 CDABMN O=C1NCCN1CC[N@H+]1CCC[C@@H]1c1cccnc1 ZINC000336811544 392101003 /nfs/dbraw/zinc/10/10/03/392101003.db2.gz NKBRIBIYGICLCV-CYBMUJFWSA-N 0 1 260.341 1.244 40 0 CDABMN O=C1NCCN1CCN1CCC[C@@H]1c1cccnc1 ZINC000336811544 392101008 /nfs/dbraw/zinc/10/10/08/392101008.db2.gz NKBRIBIYGICLCV-CYBMUJFWSA-N 0 1 260.341 1.244 40 0 CDABMN CCOC(=O)C[C@]1(C)[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 ZINC000001707337 285804543 /nfs/dbraw/zinc/80/45/43/285804543.db2.gz MZUPUIOJKDNYMB-GZMMTYOYSA-N 0 1 261.343 1.224 40 0 CDABMN Cc1sc(C(N)=O)cc1S(=O)(=O)Nc1ccccc1 ZINC000006679883 170225926 /nfs/dbraw/zinc/22/59/26/170225926.db2.gz YPIHDBISRQVOCS-UHFFFAOYSA-N 0 1 296.373 1.956 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)N2CCC[C@H](C)C2)CC1 ZINC000022585891 171393294 /nfs/dbraw/zinc/39/32/94/171393294.db2.gz IOZKOQRPGKNAOG-KBPBESRZSA-N 0 1 267.417 1.271 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)Cn1cccn1 ZINC000072386093 176391110 /nfs/dbraw/zinc/39/11/10/176391110.db2.gz ZKJKJAPQJIBFTR-GFCCVEGCSA-N 0 1 273.340 1.668 40 0 CDABMN Cn1cc(CN2CCN3C(=O)N(C)C[C@H]3C2)c2ccccc21 ZINC000077266765 177247258 /nfs/dbraw/zinc/24/72/58/177247258.db2.gz XHVJXYRASSZMSI-AWEZNQCLSA-N 0 1 298.390 1.730 40 0 biogenic,in-vitro CDABMN COC(=O)c1ccc(S(=O)(=O)[N-]c2cc[nH+]cc2)s1 ZINC000078773293 177385163 /nfs/dbraw/zinc/38/51/63/177385163.db2.gz DESPIOOIAGMOND-UHFFFAOYSA-N 0 1 298.345 1.731 40 0 CDABMN COc1ccc([C@@H]2CNCCN2C(=O)c2cnco2)cc1 ZINC000257245601 277928324 /nfs/dbraw/zinc/92/83/24/277928324.db2.gz IQGSEIWZDCECFB-ZDUSSCGKSA-N 0 1 287.319 1.470 40 0 CDABMN O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1 ZINC000222609940 1177923183 /nfs/dbraw/zinc/92/31/83/1177923183.db2.gz LZZVRRMMBYPJSZ-UHFFFAOYSA-N 0 1 280.168 1.521 40 0 CDABMN CCOCC(=O)N1CCCC[C@H]1c1[nH]ncc1C ZINC000205681892 342572479 /nfs/dbraw/zinc/57/24/79/342572479.db2.gz WZJFJRCYNOBCRJ-NSHDSACASA-N 0 1 251.330 1.808 40 0 CDABMN Cc1ccc(CNC[C@@H]2OCCc3cn(C)nc32)o1 ZINC000096059681 185080605 /nfs/dbraw/zinc/08/06/05/185080605.db2.gz PXLRKZYKVXACFI-ZDUSSCGKSA-N 0 1 261.325 1.725 40 0 CDABMN COC[C@H]1CN(CC2CC2)Cc2nnn(CC3CC3)c21 ZINC000096060899 185082196 /nfs/dbraw/zinc/08/21/96/185082196.db2.gz IHZBHVAKGOMUEJ-CYBMUJFWSA-N 0 1 276.384 1.644 40 0 CDABMN C[C@@H](CCc1cccc(F)c1)N1CCO[C@H](CO)C1 ZINC000221363617 342301917 /nfs/dbraw/zinc/30/19/17/342301917.db2.gz KCTJGCIJPLHBAV-WFASDCNBSA-N 0 1 267.344 1.840 40 0 CDABMN NC1=NONC1C(N=O)=Nc1ccc(F)c(Cl)c1 ZINC000198540724 343585424 /nfs/dbraw/zinc/58/54/24/343585424.db2.gz MUVQOOPKPBEAJZ-CLFYSBASSA-N 0 1 271.639 1.634 40 0 CDABMN O=C(NCC1CC1)C1(NCc2cncnc2)CCCC1 ZINC000154548567 351301506 /nfs/dbraw/zinc/30/15/06/351301506.db2.gz MSLBVGYRJLFSOK-UHFFFAOYSA-N 0 1 274.368 1.405 40 0 CDABMN C[C@@H]1CNCCN1C(=O)c1ccccc1Br ZINC000054370245 357319583 /nfs/dbraw/zinc/31/95/83/357319583.db2.gz WADIEPGOGGCXRH-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN CC[C@H](c1nnnn1C(C)(C)CC)N1CCN(CC)CC1 ZINC000019500581 358097322 /nfs/dbraw/zinc/09/73/22/358097322.db2.gz KRFCOABNZFWXEI-CYBMUJFWSA-N 0 1 294.447 1.907 40 0 CDABMN CCSC[C@@H](C)N(C)Cc1cc(=O)c(O)co1 ZINC000072903191 358744572 /nfs/dbraw/zinc/74/45/72/358744572.db2.gz VOCFJMGBAAGQSY-SECBINFHSA-N 0 1 257.355 1.919 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)o1 ZINC000096186225 358714292 /nfs/dbraw/zinc/71/42/92/358714292.db2.gz XEYQBJKHKDYDFV-HUUCEWRRSA-N 0 1 292.379 1.800 40 0 CDABMN [NH3+][C@H]1C(=O)[C@@H]2CCCC[C@@H]2C(=O)C1=C([O-])c1ccccc1 ZINC000100488324 358831233 /nfs/dbraw/zinc/83/12/33/358831233.db2.gz RLMCQGNTVUZGDZ-REWJHTLYSA-N 0 1 285.343 1.771 40 0 CDABMN Cc1cc(C(=O)N2CC[C@@H]3OCCN(C(C)C)[C@H]3C2)n[nH]1 ZINC000108533756 359047475 /nfs/dbraw/zinc/04/74/75/359047475.db2.gz RLDAKNVDQPYIIY-KBPBESRZSA-N 0 1 292.383 1.042 40 0 CDABMN O[C@@H]1C[C@@H](c2nc(-c3ccccn3)no2)N(CC2CC2)C1 ZINC000015674220 360727035 /nfs/dbraw/zinc/72/70/35/360727035.db2.gz ZQWVHJYNJYFEGM-YPMHNXCESA-N 0 1 286.335 1.649 40 0 biogenic,in-vitro CDABMN COc1ccc(-c2c(CN(C)C)nn(C)c2N)cc1 ZINC000026511943 370729215 /nfs/dbraw/zinc/72/92/15/370729215.db2.gz XPZDCQTWNIBGHH-UHFFFAOYSA-N 0 1 260.341 1.740 40 0 CDABMN CC[NH+](CC)CCNCc1cccc(OCC(=O)[O-])c1 ZINC000062718581 364840405 /nfs/dbraw/zinc/84/04/05/364840405.db2.gz PGXXRZZHSLFXEK-UHFFFAOYSA-N 0 1 280.368 1.581 40 0 CDABMN O=C(c1cccnc1)N1CCNC[C@H]1c1ccccc1 ZINC000062663782 365171558 /nfs/dbraw/zinc/17/15/58/365171558.db2.gz ZCRCDVLNFHXXLZ-HNNXBMFYSA-N 0 1 267.332 1.868 40 0 CDABMN CCOc1cccc(CNCC[NH+](C)C)c1OCC(=O)[O-] ZINC000062718565 374168371 /nfs/dbraw/zinc/16/83/71/374168371.db2.gz MDBYEAXHJCAIGG-UHFFFAOYSA-N 0 1 296.367 1.200 40 0 CDABMN C[C@@H]1CO[C@H](CO)CN1CCCCC1CCOCC1 ZINC000225500460 374561660 /nfs/dbraw/zinc/56/16/60/374561660.db2.gz FJARHYHWFLLGMB-HIFRSBDPSA-N 0 1 271.401 1.665 40 0 CDABMN O=C(NCc1ccccn1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225509542 374580186 /nfs/dbraw/zinc/58/01/86/374580186.db2.gz TZDYAVMCHWVMNE-SNVBAGLBSA-N 0 1 256.309 1.226 40 0 CDABMN CCOC(=O)CCN(C)C(=O)c1cccc2n[nH]cc21 ZINC000079050510 374764351 /nfs/dbraw/zinc/76/43/51/374764351.db2.gz NGNPNNUJWXJIGR-UHFFFAOYSA-N 0 1 275.308 1.588 40 0 CDABMN CC(=O)NCc1ccc([C@@H]2CCCN2Cc2cnc[nH]2)nc1 ZINC000257208084 190012140 /nfs/dbraw/zinc/01/21/40/190012140.db2.gz BKQXXRHNTYXCGS-INIZCTEOSA-N 0 1 299.378 1.778 40 0 CDABMN Cn1cncc1CN1CCOC[C@H](Cc2cccnc2)C1 ZINC000257223195 190015059 /nfs/dbraw/zinc/01/50/59/190015059.db2.gz DWHWNPIVEMAUER-OAHLLOKOSA-N 0 1 286.379 1.506 40 0 CDABMN O=C(c1ccn[nH]1)N1C[C@@H]2[C@H](Nc3cnccn3)CC[C@@H]2C1 ZINC000257244422 190019238 /nfs/dbraw/zinc/01/92/38/190019238.db2.gz ILGIYVFEBCCCQL-GRYCIOLGSA-N 0 1 298.350 1.162 40 0 CDABMN CCc1nc(C)c(CN2CCC3(CC2)OCCC[C@H]3O)[nH]1 ZINC000257280998 190026635 /nfs/dbraw/zinc/02/66/35/190026635.db2.gz ONGDGZRCHGUCHP-CQSZACIVSA-N 0 1 293.411 1.786 40 0 CDABMN CNc1cc([C@@H]2CCCN(CC(=O)N(C)C)C2)ccn1 ZINC000257305630 190031536 /nfs/dbraw/zinc/03/15/36/190031536.db2.gz SQVLUYNQUQHMKC-CYBMUJFWSA-N 0 1 276.384 1.391 40 0 CDABMN CCc1n[nH]c(Sc2ccc(C(N)=O)cc2N)n1 ZINC000070462386 377036015 /nfs/dbraw/zinc/03/60/15/377036015.db2.gz ZPFHDLPZQDRDEO-UHFFFAOYSA-N 0 1 263.326 1.199 40 0 CDABMN CCc1nc(Sc2ccc(C(N)=O)cc2N)n[nH]1 ZINC000070462386 377036017 /nfs/dbraw/zinc/03/60/17/377036017.db2.gz ZPFHDLPZQDRDEO-UHFFFAOYSA-N 0 1 263.326 1.199 40 0 CDABMN O=C(c1cccc(=O)[nH]1)N1CCNC[C@H]1c1ccccc1 ZINC000257264335 296254206 /nfs/dbraw/zinc/25/42/06/296254206.db2.gz LTYLXQOIYNBSRD-AWEZNQCLSA-N 0 1 283.331 1.574 40 0 CDABMN Cc1nc2c(ncnc2N(C)Cc2ccnn2C)[nH]1 ZINC000041121244 379333961 /nfs/dbraw/zinc/33/39/61/379333961.db2.gz OSFCXPIODILVLL-UHFFFAOYSA-N 0 1 257.301 1.031 40 0 CDABMN COC(=O)c1cc(F)ccc1N1CCN(C)CC1 ZINC000090513240 135063361 /nfs/dbraw/zinc/06/33/61/135063361.db2.gz JHEHFNAMXOTYMO-UHFFFAOYSA-N 0 1 252.289 1.364 40 0 CDABMN CCOCCCNC(=O)c1c[nH]c2ccc(C)cc2c1=O ZINC000008772974 170355450 /nfs/dbraw/zinc/35/54/50/170355450.db2.gz OYBBGFHGUQCZIM-UHFFFAOYSA-N 0 1 288.347 1.993 40 0 CDABMN CCN1CCN(CCOc2ccc(C=O)cc2OC)CC1 ZINC000020131559 171020214 /nfs/dbraw/zinc/02/02/14/171020214.db2.gz RRYDWIGFFWCRAM-UHFFFAOYSA-N 0 1 292.379 1.524 40 0 CDABMN COc1cc(CNCc2cn(C)nc2C)ccc1O ZINC000020352610 171156906 /nfs/dbraw/zinc/15/69/06/171156906.db2.gz AHKWMFDJYDEBFH-UHFFFAOYSA-N 0 1 261.325 1.733 40 0 CDABMN Cc1cc(CCC(=O)N(C)C)nc([C@@H]2CCCCN2)n1 ZINC000072363378 176377747 /nfs/dbraw/zinc/37/77/47/176377747.db2.gz QJCUBAYVDMYBIB-ZDUSSCGKSA-N 0 1 276.384 1.620 40 0 CDABMN Cn1cc(CN2CCC(c3cnccn3)CC2)cn1 ZINC000072364277 176378636 /nfs/dbraw/zinc/37/86/36/176378636.db2.gz IDNBUALQIGGBEO-UHFFFAOYSA-N 0 1 257.341 1.590 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000072388599 176393403 /nfs/dbraw/zinc/39/34/03/176393403.db2.gz LOGOWUBYQPFLJV-ZDUSSCGKSA-N 0 1 298.346 1.747 40 0 CDABMN CN1C(=O)CCC[C@@H]2CN(Cc3cncs3)CC[C@H]21 ZINC000257280943 277006338 /nfs/dbraw/zinc/00/63/38/277006338.db2.gz ONALAEQQWXWBCP-DGCLKSJQSA-N 0 1 279.409 1.976 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000079392363 279060506 /nfs/dbraw/zinc/06/05/06/279060506.db2.gz QOYQKCPZDQZSBE-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN COc1c2c(cc3c1CN(C)C[C@H]3OC(C)=O)OCO2 ZINC000034186229 1165736956 /nfs/dbraw/zinc/73/69/56/1165736956.db2.gz LKXAWIFFHGGBRM-GFCCVEGCSA-N 0 1 279.292 1.474 40 0 CDABMN CCOC[C@H]1CCN(C)C2(CN(C(=O)CC(C)C)C2)C1 ZINC000585103496 342212767 /nfs/dbraw/zinc/21/27/67/342212767.db2.gz XKCGQSMDFNEAQW-AWEZNQCLSA-N 0 1 282.428 1.992 40 0 CDABMN CN1Cc2cncn2[C@@H](C(=O)NCCc2cccs2)C1 ZINC000248146411 362154448 /nfs/dbraw/zinc/15/44/48/362154448.db2.gz RWSNTIHRLMNBIJ-CYBMUJFWSA-N 0 1 290.392 1.290 40 0 CDABMN CS(=O)(=O)NCCSc1nc(-c2ccccc2)n[nH]1 ZINC000107099743 186159502 /nfs/dbraw/zinc/15/95/02/186159502.db2.gz VWSCWESIKQOEGG-UHFFFAOYSA-N 0 1 298.393 1.113 40 0 CDABMN Nc1ccc(S(=O)(=O)Nc2ncc(Cl)cn2)cc1 ZINC000001706317 355948913 /nfs/dbraw/zinc/94/89/13/355948913.db2.gz NHXFNWQEWSETRC-UHFFFAOYSA-N 0 1 284.728 1.513 40 0 CDABMN Cc1ccnn1CCNC(=O)c1nc2ccc(F)cc2[nH]1 ZINC000012146550 356288776 /nfs/dbraw/zinc/28/87/76/356288776.db2.gz JVBQCCKFCHPTPA-UHFFFAOYSA-N 0 1 287.298 1.637 40 0 CDABMN Cc1nc2ccc(NC(=O)[C@H](C)N3CCCC3=O)cc2[nH]1 ZINC000019576741 356492237 /nfs/dbraw/zinc/49/22/37/356492237.db2.gz JKIGOZDVJYANFO-VIFPVBQESA-N 0 1 286.335 1.821 40 0 CDABMN CCCC[C@]1(CC[NH2+]CC)C(=O)[N-]C(=O)NC1=O ZINC000031659431 356767690 /nfs/dbraw/zinc/76/76/90/356767690.db2.gz DLVSGJPUQIFLEG-UHFFFAOYSA-N 0 1 255.318 1.369 40 0 CDABMN CCCC[C@@]1(CC[NH2+]CC)C(=O)[N-]C(=O)NC1=O ZINC000031659431 356767693 /nfs/dbraw/zinc/76/76/93/356767693.db2.gz DLVSGJPUQIFLEG-UHFFFAOYSA-N 0 1 255.318 1.369 40 0 CDABMN CN1C[C@H](CO)CC12CN(C(=O)c1cc(F)cc(F)c1)C2 ZINC000585093949 358098800 /nfs/dbraw/zinc/09/88/00/358098800.db2.gz RRDQIZTZQICJOY-SNVBAGLBSA-N 0 1 296.317 1.103 40 0 CDABMN COC(=O)[C@@H]1CC[N@@H+](Cc2ccc(OC)cc2OC)C1 ZINC000228963280 358104801 /nfs/dbraw/zinc/10/48/01/358104801.db2.gz KTLDKNRZXAAJQR-GFCCVEGCSA-N 0 1 279.336 1.699 40 0 CDABMN COC(=O)[C@@H]1CCN(Cc2ccc(OC)cc2OC)C1 ZINC000228963280 358104804 /nfs/dbraw/zinc/10/48/04/358104804.db2.gz KTLDKNRZXAAJQR-GFCCVEGCSA-N 0 1 279.336 1.699 40 0 CDABMN c1nnc(N2CC[C@@H]3[C@@H]2CCN3Cc2ccncc2)s1 ZINC000096184883 358713776 /nfs/dbraw/zinc/71/37/76/358713776.db2.gz NRXLMQYSGUEQSV-OLZOCXBDSA-N 0 1 287.392 1.786 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccncc1 ZINC000096186230 358714208 /nfs/dbraw/zinc/71/42/08/358714208.db2.gz NNEINVYXGQOLNC-HUUCEWRRSA-N 0 1 289.379 1.293 40 0 CDABMN CCOC[C@@H]1Cn2nccc2CN(C[C@@H]2CCOC2)C1 ZINC000096188950 358714849 /nfs/dbraw/zinc/71/48/49/358714849.db2.gz ZJXQTGUVMVTQJR-KBPBESRZSA-N 0 1 279.384 1.388 40 0 CDABMN CN(C)C(=O)C(C)(C)NCc1ccc(Cl)nc1 ZINC000072631555 361079226 /nfs/dbraw/zinc/07/92/26/361079226.db2.gz CDAGOZHSTXQMNN-UHFFFAOYSA-N 0 1 255.749 1.691 40 0 CDABMN Clc1ncc2[nH]nc(I)c2n1 ZINC000299890050 294126373 /nfs/dbraw/zinc/12/63/73/294126373.db2.gz SUWWANYXJYREEJ-UHFFFAOYSA-N 0 1 280.456 1.611 40 0 CDABMN Cc1nc2c([nH]1)C[C@@H](C(=O)Nc1ccncc1)CC2 ZINC000225518069 374648015 /nfs/dbraw/zinc/64/80/15/374648015.db2.gz WUZZMOLXDHVKHM-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN CCNC(=O)NC(=O)CN1CCCC[C@@H]1CCOC(C)C ZINC000078923068 374742045 /nfs/dbraw/zinc/74/20/45/374742045.db2.gz CXRBGDSSWJNQEN-CYBMUJFWSA-N 0 1 299.415 1.502 40 0 CDABMN Cc1ccc(CN(CCO)CCN2CCO[C@H](C)C2)o1 ZINC000225724302 375191644 /nfs/dbraw/zinc/19/16/44/375191644.db2.gz LPBKUWKFFXJPCS-CQSZACIVSA-N 0 1 282.384 1.103 40 0 CDABMN Cc1c(NC(=O)[C@H]2CNCCO2)n[nH]c1-c1ccccc1 ZINC000257198093 190010572 /nfs/dbraw/zinc/01/05/72/190010572.db2.gz SLKFSWAWJPWLJR-GFCCVEGCSA-N 0 1 286.335 1.312 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1cnn(C)c1C ZINC000257274832 190024857 /nfs/dbraw/zinc/02/48/57/190024857.db2.gz NMVHAWISVSXKAY-ZDUSSCGKSA-N 0 1 275.356 1.334 40 0 CDABMN CNC(=O)c1ccc(Nc2ncnc3[nH]c(C)nc32)cc1 ZINC000041121289 379334824 /nfs/dbraw/zinc/33/48/24/379334824.db2.gz ONJSTUAKGMPKFY-UHFFFAOYSA-N 0 1 282.307 1.765 40 0 CDABMN O=C([O-])c1ccc(C[N@@H+]2CC[C@H](O)[C@]3(CCCO3)C2)cc1 ZINC000257331764 304242041 /nfs/dbraw/zinc/24/20/41/304242041.db2.gz XUDUSFAHBGJWEF-HOCLYGCPSA-N 0 1 291.347 1.501 40 0 CDABMN O=C([O-])CC[N@H+]1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000238164248 131078936 /nfs/dbraw/zinc/07/89/36/131078936.db2.gz IWZSRDSXXQSBOR-LBPRGKRZSA-N 0 1 295.314 1.496 40 0 CDABMN Cc1cc(C)nc(N2CCC[C@@H]2c2cc(CO)[nH]n2)n1 ZINC000072364047 176378976 /nfs/dbraw/zinc/37/89/76/176378976.db2.gz XZBLBORVQSVKNR-CYBMUJFWSA-N 0 1 273.340 1.650 40 0 CDABMN COCCS(=O)(=O)Nc1cccc(C(F)(F)F)n1 ZINC000077966283 177313567 /nfs/dbraw/zinc/31/35/67/177313567.db2.gz LPAYFQZPRLCZFX-UHFFFAOYSA-N 0 1 284.259 1.489 40 0 CDABMN CN(C)C(=O)c1sc2nccnc2c1[C@@H]1CCN(C)C1 ZINC000257322593 262746013 /nfs/dbraw/zinc/74/60/13/262746013.db2.gz WGPUJYJHJUBJSH-SECBINFHSA-N 0 1 290.392 1.812 40 0 CDABMN CN1CC[C@]2(c3ccccc3)CC[N@@H+](CC(=O)[O-])C[C@@H]12 ZINC000107755678 290252832 /nfs/dbraw/zinc/25/28/32/290252832.db2.gz XEMBREHWYNAZEH-GDBMZVCRSA-N 0 1 274.364 1.419 40 0 CDABMN Nc1nc(C(F)(F)F)c(Br)c(=O)[nH]1 ZINC000003653809 295368968 /nfs/dbraw/zinc/36/89/68/295368968.db2.gz KDUMWKVFLDBWKA-UHFFFAOYSA-N 0 1 257.997 1.546 40 0 CDABMN CC1=C(C)C[C@@](C)(C(=O)NCc2n[nH]c(CO)n2)CC1 ZINC000826960380 736509209 /nfs/dbraw/zinc/50/92/09/736509209.db2.gz OEEAWHPLMMKTPM-AWEZNQCLSA-N 0 1 278.356 1.440 40 0 CDABMN CC1=C(C)C[C@@](C)(C(=O)NCc2nnc(CO)[nH]2)CC1 ZINC000826960380 736509212 /nfs/dbraw/zinc/50/92/12/736509212.db2.gz OEEAWHPLMMKTPM-AWEZNQCLSA-N 0 1 278.356 1.440 40 0 CDABMN CC1=C(C)C[C@](C)(C(=O)NCc2n[nH]c(CO)n2)CC1 ZINC000826960381 736801805 /nfs/dbraw/zinc/80/18/05/736801805.db2.gz OEEAWHPLMMKTPM-CQSZACIVSA-N 0 1 278.356 1.440 40 0 CDABMN CC1=C(C)C[C@](C)(C(=O)NCc2nnc(CO)[nH]2)CC1 ZINC000826960381 736801810 /nfs/dbraw/zinc/80/18/10/736801810.db2.gz OEEAWHPLMMKTPM-CQSZACIVSA-N 0 1 278.356 1.440 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccco2)O1 ZINC000096057362 185077802 /nfs/dbraw/zinc/07/78/02/185077802.db2.gz BVCLOKHQUOFFLQ-UPJWGTAASA-N 0 1 264.325 1.148 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096057362 185077803 /nfs/dbraw/zinc/07/78/03/185077803.db2.gz BVCLOKHQUOFFLQ-UPJWGTAASA-N 0 1 264.325 1.148 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccccn2)O1 ZINC000096057473 185078254 /nfs/dbraw/zinc/07/82/54/185078254.db2.gz XEIAIGHLMWPMGV-RBSFLKMASA-N 0 1 289.379 1.292 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 ZINC000096057473 185078256 /nfs/dbraw/zinc/07/82/56/185078256.db2.gz XEIAIGHLMWPMGV-RBSFLKMASA-N 0 1 289.379 1.292 40 0 CDABMN CN1CCCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1 ZINC000064542310 361811267 /nfs/dbraw/zinc/81/12/67/361811267.db2.gz OLJXSZJVOCNGLH-UHFFFAOYSA-N 0 1 297.362 1.316 40 0 CDABMN CCOC[C@H]1CN(C)C2(CN(C(=O)c3ccncc3)C2)C1 ZINC000585093792 342211307 /nfs/dbraw/zinc/21/13/07/342211307.db2.gz GFFFENYKUBYTGP-CYBMUJFWSA-N 0 1 289.379 1.264 40 0 CDABMN CN1CC2(C1)C[C@@H](OCc1ccccn1)CS2 ZINC000247721593 362127992 /nfs/dbraw/zinc/12/79/92/362127992.db2.gz AZRZBGHFEVZOHW-GFCCVEGCSA-N 0 1 250.367 1.788 40 0 CDABMN CC[N@@H+]1CCC[C@H]1CNCc1ccc(OCC(=O)[O-])cc1 ZINC000022936853 356398891 /nfs/dbraw/zinc/39/88/91/356398891.db2.gz UYMSHDPXTHYBSW-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@H]1CNCc1ccc(OCC(=O)[O-])cc1 ZINC000022936853 356398896 /nfs/dbraw/zinc/39/88/96/356398896.db2.gz UYMSHDPXTHYBSW-AWEZNQCLSA-N 0 1 292.379 1.724 40 0 CDABMN C([C@@H]1CCCCO1)N1CCN(C[C@@H]2CCCCO2)CC1 ZINC000019365913 356482857 /nfs/dbraw/zinc/48/28/57/356482857.db2.gz UNSLULGNELHPHQ-HOTGVXAUSA-N 0 1 282.428 1.742 40 0 CDABMN CCCCCC[C@@H](CN1CCOCC1)N1CCOCC1 ZINC000019204053 356476166 /nfs/dbraw/zinc/47/61/66/356476166.db2.gz RJCKYSSDDBLBMG-INIZCTEOSA-N 0 1 284.444 1.990 40 0 CDABMN CCN(C(=O)CN)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000079404204 356989408 /nfs/dbraw/zinc/98/94/08/356989408.db2.gz CBZPZNLXYFLTGC-HNNXBMFYSA-N 0 1 275.396 1.458 40 0 CDABMN CN1NC(=O)NN(C)P1(=O)Oc1ccccc1 ZINC000003851119 283260537 /nfs/dbraw/zinc/26/05/37/283260537.db2.gz AJIVVYUACZPONB-UHFFFAOYSA-N 0 1 256.202 1.180 40 0 CDABMN OCCc1cc([C@@H]2CCCN(c3ncccn3)C2)[nH]n1 ZINC000072356566 357829772 /nfs/dbraw/zinc/82/97/72/357829772.db2.gz YZJPQJDZZMICTL-LLVKDONJSA-N 0 1 273.340 1.119 40 0 CDABMN O=CN1CCNC[C@H]1c1ccc(Br)cc1 ZINC000089212478 358051157 /nfs/dbraw/zinc/05/11/57/358051157.db2.gz NOIYSRSUNGFIKY-NSHDSACASA-N 0 1 269.142 1.552 40 0 CDABMN CN(C)Cc1cncc2c1CCN(C(=O)[C@@H]1CCOC1)C2 ZINC000096189460 358716221 /nfs/dbraw/zinc/71/62/21/358716221.db2.gz CSYQNFUVTWODKY-GFCCVEGCSA-N 0 1 289.379 1.064 40 0 CDABMN COCC[C@H]1COC2(C1)CCN(Cc1cc[nH]n1)CC2 ZINC000096220177 358722353 /nfs/dbraw/zinc/72/23/53/358722353.db2.gz YJBIDHAIHZUJCI-CYBMUJFWSA-N 0 1 279.384 1.817 40 0 CDABMN Cc1cccc(CN2CC[C@H]3[C@@H]2CC(=O)N3C(C)C)n1 ZINC000096245753 358725972 /nfs/dbraw/zinc/72/59/72/358725972.db2.gz ZMQNNQXKYCQABV-GJZGRUSLSA-N 0 1 273.380 1.974 40 0 CDABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccc(F)c(F)c2)[NH2+]1 ZINC000096300043 358731305 /nfs/dbraw/zinc/73/13/05/358731305.db2.gz YVEUDQPFQNWVPS-MNOVXSKESA-N 0 1 279.246 1.376 40 0 CDABMN c1c[nH]c(CNc2ccc(CCN3CCOCC3)cc2)n1 ZINC000080194946 358731997 /nfs/dbraw/zinc/73/19/97/358731997.db2.gz YMWQYCXXZWYGSH-UHFFFAOYSA-N 0 1 286.379 1.897 40 0 CDABMN CCC(=O)Nc1cc(N)ccc1N1CCN(C)CC1 ZINC000226258281 367362582 /nfs/dbraw/zinc/36/25/82/367362582.db2.gz APKOJQPZAFTXQT-UHFFFAOYSA-N 0 1 262.357 1.369 40 0 CDABMN O=C(NCCc1nnc(-c2ccccc2)[nH]1)C1=COCCC1 ZINC000162938245 375560622 /nfs/dbraw/zinc/56/06/22/375560622.db2.gz JLUOGATVDJBISB-UHFFFAOYSA-N 0 1 298.346 1.825 40 0 CDABMN O=C(CCCn1ccnc1)N1CCNC[C@H]1c1ccccc1 ZINC000257200880 190010775 /nfs/dbraw/zinc/01/07/75/190010775.db2.gz AFFVUJUROCICSF-INIZCTEOSA-N 0 1 298.390 1.836 40 0 CDABMN CN(C)CC(=O)N1C[C@H]2[C@H](CC[C@@H]2Oc2cccnc2)C1 ZINC000257210688 190012269 /nfs/dbraw/zinc/01/22/69/190012269.db2.gz BVSBNTJRFPHXCK-SNPRPXQTSA-N 0 1 289.379 1.259 40 0 CDABMN CO[C@H]1CCN(Cc2cncs2)C[C@@]12CCCO2 ZINC000257228727 190016478 /nfs/dbraw/zinc/01/64/78/190016478.db2.gz FUZRYSXJRASDAY-STQMWFEESA-N 0 1 268.382 1.913 40 0 CDABMN CN(c1cnn(CC(=O)[O-])c1)C1=[NH+]CCCCC1 ZINC000217814240 375742797 /nfs/dbraw/zinc/74/27/97/375742797.db2.gz PRCQEUMSQFOBAJ-UHFFFAOYSA-N 0 1 250.302 1.376 40 0 CDABMN Cc1c[nH]c([C@@H]2CN(CC3CCOCC3)CCO2)n1 ZINC000257248472 190019783 /nfs/dbraw/zinc/01/97/83/190019783.db2.gz JDUQLRVLVRGEAP-ZDUSSCGKSA-N 0 1 265.357 1.518 40 0 CDABMN Cn1nccc1CCC(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257258877 190021687 /nfs/dbraw/zinc/02/16/87/190021687.db2.gz KVWIBZRGYGUIMG-MRXNPFEDSA-N 0 1 298.390 1.526 40 0 CDABMN CC1=c2c(=O)n(C)c3ccccc3c2=NC(=O)NN1 ZINC000003846455 375802369 /nfs/dbraw/zinc/80/23/69/375802369.db2.gz VWBXQBCRUIDGOK-UHFFFAOYSA-N 0 1 256.265 1.398 40 0 CDABMN Fc1cccc(-c2nccnc2[C@@H]2CNCCO2)c1 ZINC000257306320 190031336 /nfs/dbraw/zinc/03/13/36/190031336.db2.gz STUQOQWREDTOLR-LBPRGKRZSA-N 0 1 259.284 1.944 40 0 CDABMN Cc1c[nH]nc1[C@@H]1CCN(CC(=O)N2CCCCC2)C1 ZINC000257340714 190036871 /nfs/dbraw/zinc/03/68/71/190036871.db2.gz ZHGOHSOAXRPCFU-CYBMUJFWSA-N 0 1 276.384 1.520 40 0 CDABMN Cc1c[nH]nc1[C@H]1CCN(CC(=O)N2CCCCC2)C1 ZINC000257340715 190037426 /nfs/dbraw/zinc/03/74/26/190037426.db2.gz ZHGOHSOAXRPCFU-ZDUSSCGKSA-N 0 1 276.384 1.520 40 0 CDABMN Cc1ncc(NS(=O)(=O)c2ccc(N)cc2)c(C)n1 ZINC000000157607 169557648 /nfs/dbraw/zinc/55/76/48/169557648.db2.gz MJRCICKEDPXBLE-UHFFFAOYSA-N 0 1 278.337 1.476 40 0 CDABMN Cc1c[nH]c(CN[C@H]2COc3cc(F)ccc3C2)n1 ZINC000657674328 412968246 /nfs/dbraw/zinc/96/82/46/412968246.db2.gz FSLWSZIIDXHUKM-GFCCVEGCSA-N 0 1 261.300 1.951 40 0 CDABMN CCOC(=O)c1[nH]nc(OC(F)F)c1Br ZINC000096509312 390529559 /nfs/dbraw/zinc/52/95/59/390529559.db2.gz RLGIRGRHWIUOAR-UHFFFAOYSA-N 0 1 285.044 1.950 40 0 CDABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2CC1CCCCC1 ZINC000067897099 391964024 /nfs/dbraw/zinc/96/40/24/391964024.db2.gz BDWXDRUDRQJCEU-CABCVRRESA-N 0 1 280.412 1.887 40 0 biogenic,in-vitro CDABMN COc1cc(C[C@@H](N)C(C)=O)cc(OC)c1OC ZINC000005883582 170149934 /nfs/dbraw/zinc/14/99/34/170149934.db2.gz DABZWAIDJQIHCS-SNVBAGLBSA-N 0 1 253.298 1.171 40 0 CDABMN CNc1cc([C@H]2CCCCN2CCO)nc(C)n1 ZINC000072359940 176377141 /nfs/dbraw/zinc/37/71/41/176377141.db2.gz LKYOUQSGSKMDGD-GFCCVEGCSA-N 0 1 250.346 1.346 40 0 CDABMN Cc1nc([C@H]2CCN2C2CCOCC2)cc(N(C)C)n1 ZINC000072387474 279108956 /nfs/dbraw/zinc/10/89/56/279108956.db2.gz UADXGECFZCWCMF-CQSZACIVSA-N 0 1 276.384 1.777 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccc(C)o2)C1 ZINC000096057645 185077315 /nfs/dbraw/zinc/07/73/15/185077315.db2.gz DUYNMEHBHGWIIH-IACUBPJLSA-N 0 1 278.352 1.313 40 0 CDABMN Cc1ccc(C[N@@H+]2Cc3ncn(C)c3[C@H](C(=O)[O-])C2)s1 ZINC000096067809 185085593 /nfs/dbraw/zinc/08/55/93/185085593.db2.gz MKSNHNFGUSQFNX-LLVKDONJSA-N 0 1 291.376 1.974 40 0 CDABMN Cc1ccc(C[N@H+]2Cc3ncn(C)c3[C@H](C(=O)[O-])C2)s1 ZINC000096067809 185085594 /nfs/dbraw/zinc/08/55/94/185085594.db2.gz MKSNHNFGUSQFNX-LLVKDONJSA-N 0 1 291.376 1.974 40 0 CDABMN Cc1ccc(OC[C@@]2(O)CCC[N@@H+](CC(=O)[O-])C2)cc1 ZINC000585268970 342254372 /nfs/dbraw/zinc/25/43/72/342254372.db2.gz GCJDOGDUKJTZAU-OAHLLOKOSA-N 0 1 279.336 1.285 40 0 CDABMN COC[C@]1(CC(N)=O)CCCN1Cc1cc(F)ccc1F ZINC000585275984 342256266 /nfs/dbraw/zinc/25/62/66/342256266.db2.gz CHZQKXVKOXTMRE-OAHLLOKOSA-N 0 1 298.333 1.821 40 0 CDABMN CO[C@H]1C[N@@H+](CC(=O)[O-])CC[C@@H]1Cc1ccccc1F ZINC000585278178 342256876 /nfs/dbraw/zinc/25/68/76/342256876.db2.gz MJZFPIODKSUQFO-OCCSQVGLSA-N 0 1 281.327 1.790 40 0 CDABMN CN1Cc2ccnn2C[C@H](CCNC(=O)CC2CC2)C1 ZINC000247721601 362128513 /nfs/dbraw/zinc/12/85/13/362128513.db2.gz BARCYDFHGBDCDV-CYBMUJFWSA-N 0 1 276.384 1.251 40 0 CDABMN C[C@@H]1Cc2c(CC3CC(=O)NC(=O)C3)n[nH]c2[C@@H](C)C1 ZINC000004878436 356045196 /nfs/dbraw/zinc/04/51/96/356045196.db2.gz BBPDVBDSDKRQTF-IUCAKERBSA-N 0 1 275.352 1.691 40 0 CDABMN CSc1n[nH]c(N[C@H]2OC(=O)c3ccccc32)n1 ZINC000036613049 356407950 /nfs/dbraw/zinc/40/79/50/356407950.db2.gz ILRQIDMEGVKIKA-QMMMGPOBSA-N 0 1 262.294 1.808 40 0 CDABMN CC(C)N(C[C@@H]1CCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404240 356989988 /nfs/dbraw/zinc/98/99/88/356989988.db2.gz DTFUMUUQHRXSHW-INIZCTEOSA-N 0 1 289.423 1.847 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@H]1CCCN(CCO)C1 ZINC000079407893 356991189 /nfs/dbraw/zinc/99/11/89/356991189.db2.gz BRWKKMOAWMMRAM-NSHDSACASA-N 0 1 258.362 1.310 40 0 CDABMN C[C@H]1CNCCN1C(=O)Cc1ccc(Cl)cc1 ZINC000054370021 357319099 /nfs/dbraw/zinc/31/90/99/357319099.db2.gz LIJFOCYVPPYXJY-JTQLQIEISA-N 0 1 252.745 1.703 40 0 CDABMN Cn1c(CNC[C@@H](O)c2ccco2)nc2ccccc21 ZINC000080189860 358713380 /nfs/dbraw/zinc/71/33/80/358713380.db2.gz UHTBAODGHPEKEO-CYBMUJFWSA-N 0 1 271.320 1.990 40 0 CDABMN CNC(=O)C1=NO[C@]2(CCN(Cc3cccc(C)c3)C2)C1 ZINC000096225435 358722844 /nfs/dbraw/zinc/72/28/44/358722844.db2.gz LIJFEPDDYHNWHA-MRXNPFEDSA-N 0 1 287.363 1.462 40 0 CDABMN O=C([O-])[C@@H]1CCCC[N@H+]1C1CN(Cc2ccccc2)C1 ZINC000026896616 359709071 /nfs/dbraw/zinc/70/90/71/359709071.db2.gz ZYRSKEWPLDJFGG-HNNXBMFYSA-N 0 1 274.364 1.810 40 0 CDABMN CCOc1cc(Cl)c(/C=C2/NC(=O)NC2=O)cc1OC ZINC000409045033 363865937 /nfs/dbraw/zinc/86/59/37/363865937.db2.gz XQYHFSKSEWBDNR-RUDMXATFSA-N 0 1 296.710 1.928 40 0 CDABMN CN(C)CCC[NH2+]Cc1cccc(OCC(=O)[O-])c1 ZINC000062718594 364840985 /nfs/dbraw/zinc/84/09/85/364840985.db2.gz HTNYXPCKGQDLPR-UHFFFAOYSA-N 0 1 266.341 1.191 40 0 CDABMN CCNC(=O)NCc1nc(-c2ccc(OC)cc2)n[nH]1 ZINC000078984317 374749500 /nfs/dbraw/zinc/74/95/00/374749500.db2.gz HRHBODHGUVZCDF-UHFFFAOYSA-N 0 1 275.312 1.299 40 0 CDABMN CCNC(=O)NCc1n[nH]c(-c2ccc(OC)cc2)n1 ZINC000078984317 374749504 /nfs/dbraw/zinc/74/95/04/374749504.db2.gz HRHBODHGUVZCDF-UHFFFAOYSA-N 0 1 275.312 1.299 40 0 CDABMN COc1ccnc(CN2C[C@H](C)N(C)[C@@H](C)C2)c1OC ZINC000225598673 375170871 /nfs/dbraw/zinc/17/08/71/375170871.db2.gz SVFVMBQTUSDEGE-RYUDHWBXSA-N 0 1 279.384 1.623 40 0 CDABMN CCn1cc(CNCc2cnn(CCF)c2)cn1 ZINC000256051745 190003847 /nfs/dbraw/zinc/00/38/47/190003847.db2.gz KKHZURIKVMIZDQ-UHFFFAOYSA-N 0 1 251.309 1.359 40 0 CDABMN Cc1cnn(C)c1CNCc1cnn(CC(C)C)c1 ZINC000256053030 190004282 /nfs/dbraw/zinc/00/42/82/190004282.db2.gz PSIMPPWSWQYWNH-UHFFFAOYSA-N 0 1 261.373 1.871 40 0 CDABMN COc1ccc([C@@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])cc1OC ZINC000217667362 375698293 /nfs/dbraw/zinc/69/82/93/375698293.db2.gz JQVHSNOUCFPATK-QWRGUYRKSA-N 0 1 265.309 1.434 40 0 CDABMN CCn1cc(C(=O)N2CCOC[C@H]2c2[nH]ncc2C)cn1 ZINC000257222941 190014718 /nfs/dbraw/zinc/01/47/18/190014718.db2.gz DVFQVVOTVGBCFX-LBPRGKRZSA-N 0 1 289.339 1.148 40 0 CDABMN CN(Cc1ccc(F)cc1)C(=O)[C@@]1(C)CNCCO1 ZINC000257239290 190017853 /nfs/dbraw/zinc/01/78/53/190017853.db2.gz HORGZKLUOICIMB-CQSZACIVSA-N 0 1 266.316 1.163 40 0 CDABMN CCOC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218004957 375775953 /nfs/dbraw/zinc/77/59/53/375775953.db2.gz XTTILHAPXQSDJK-RYUDHWBXSA-N 0 1 289.784 1.620 40 0 CDABMN Cc1cc([C@@H]2CN(C(=O)c3cnc[nH]3)CCO2)nc(C)n1 ZINC000257261055 190022546 /nfs/dbraw/zinc/02/25/46/190022546.db2.gz LFNNTUAPQHZFRB-ZDUSSCGKSA-N 0 1 287.323 1.030 40 0 CDABMN O[C@@H]1CN(Cc2cccnc2)C[C@H]1Oc1ccccc1 ZINC000257316967 190032848 /nfs/dbraw/zinc/03/28/48/190032848.db2.gz VHSWMDIIXUEZBQ-HZPDHXFCSA-N 0 1 270.332 1.706 40 0 CDABMN Cc1nc2c(ncnc2Nc2cccc(C(N)=O)c2)[nH]1 ZINC000041121292 379334403 /nfs/dbraw/zinc/33/44/03/379334403.db2.gz TVGPKRRXMLIGAM-UHFFFAOYSA-N 0 1 268.280 1.504 40 0 CDABMN O=C([O-])c1ccc(C[N@H+]2CC[C@@]3(CCCO3)[C@@H](O)C2)cc1 ZINC000257333368 304241769 /nfs/dbraw/zinc/24/17/69/304241769.db2.gz YBGOSHHXYFSYAT-HOCLYGCPSA-N 0 1 291.347 1.501 40 0 CDABMN Cc1noc(CN[C@@H]2CCN(C)[C@H]2c2ccccc2)n1 ZINC000289322241 197297050 /nfs/dbraw/zinc/29/70/50/197297050.db2.gz CMKVOLZXDOBFJK-HIFRSBDPSA-N 0 1 272.352 1.913 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CCNc2ccc(C)cc2)n1 ZINC000062719230 392805394 /nfs/dbraw/zinc/80/53/94/392805394.db2.gz BWTMMNKMCUWSFJ-UHFFFAOYSA-N 0 1 288.351 1.873 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2ncc(C=O)cn2)cc1 ZINC000008701482 170346950 /nfs/dbraw/zinc/34/69/50/170346950.db2.gz ZOKXKVPOEQFZQX-UHFFFAOYSA-N 0 1 293.304 1.099 40 0 CDABMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCN1c1ncccn1 ZINC000072356568 176375576 /nfs/dbraw/zinc/37/55/76/176375576.db2.gz MHTKKSSTJDDSQF-LLVKDONJSA-N 0 1 286.339 1.243 40 0 CDABMN CCN1CCN(C[C@H](O)COc2cccc(C)c2)CC1 ZINC000022030824 521687281 /nfs/dbraw/zinc/68/72/81/521687281.db2.gz JHJRVXUCLYSFQV-HNNXBMFYSA-N 0 1 278.396 1.372 40 0 CDABMN Cc1ccc(C[N@@H+]2CC[C@H]3O[C@H](C(=O)N(C)C)CC[C@H]32)o1 ZINC000096057323 185077696 /nfs/dbraw/zinc/07/76/96/185077696.db2.gz IQJBKHYCOSSOFV-KFWWJZLASA-N 0 1 292.379 1.798 40 0 CDABMN Cc1ccc(CN2CC[C@H]3O[C@H](C(=O)N(C)C)CC[C@H]32)o1 ZINC000096057323 185077697 /nfs/dbraw/zinc/07/76/97/185077697.db2.gz IQJBKHYCOSSOFV-KFWWJZLASA-N 0 1 292.379 1.798 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccnc2)O1 ZINC000096057327 185078221 /nfs/dbraw/zinc/07/82/21/185078221.db2.gz GLBZFVWSHDPSHY-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 ZINC000096057327 185078222 /nfs/dbraw/zinc/07/82/22/185078222.db2.gz GLBZFVWSHDPSHY-KFWWJZLASA-N 0 1 289.379 1.292 40 0 CDABMN CCOC[C@H]1CN(CC2CCOCC2)Cc2ncn(C)c21 ZINC000096060225 185080594 /nfs/dbraw/zinc/08/05/94/185080594.db2.gz OVLITQGLBCUGNT-CQSZACIVSA-N 0 1 293.411 1.782 40 0 CDABMN COCc1nnc2n1CC[N@H+](CC1CCC1)[C@@H](C)C2 ZINC000585097485 342211577 /nfs/dbraw/zinc/21/15/77/342211577.db2.gz KKNKJWKLRMBHMW-NSHDSACASA-N 0 1 264.373 1.471 40 0 CDABMN CCSc1ccc(C(=O)NCCc2nc[nH]n2)cn1 ZINC000081763137 362213750 /nfs/dbraw/zinc/21/37/50/362213750.db2.gz AGIGBXGHXHBPNH-UHFFFAOYSA-N 0 1 277.353 1.284 40 0 CDABMN c1nncn1[C@H]1CO[C@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000107787786 186192098 /nfs/dbraw/zinc/19/20/98/186192098.db2.gz OIPNZFOHLDQELK-CVEARBPZSA-N 0 1 299.378 1.669 40 0 CDABMN COC(=O)CCN1CCN(Cc2ccc(C)o2)[C@@H](C)C1 ZINC000154769776 351334248 /nfs/dbraw/zinc/33/42/48/351334248.db2.gz JPENZDFWDCPJBT-LBPRGKRZSA-N 0 1 280.368 1.657 40 0 CDABMN COc1ccccc1[C@H]1c2c(C)[nH]nc2C(=O)N1C ZINC000004909012 363264540 /nfs/dbraw/zinc/26/45/40/363264540.db2.gz IOIIGHSEXVEJDD-ZDUSSCGKSA-N 0 1 257.293 1.902 40 0 CDABMN CCCc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 ZINC000001641315 355944376 /nfs/dbraw/zinc/94/43/76/355944376.db2.gz NMTKGTNSNXJRJC-UHFFFAOYSA-N 0 1 292.364 1.812 40 0 CDABMN CCN1CCN(c2nc(CCC(C)C)cc(=O)[nH]2)CC1 ZINC000022448935 356612497 /nfs/dbraw/zinc/61/24/97/356612497.db2.gz GQJLWQSMYDEJGX-UHFFFAOYSA-N 0 1 278.400 1.500 40 0 CDABMN CC[C@@H](OC[C@@H](O)CN1CCN(C)CC1)c1ccccc1 ZINC000022030810 356598046 /nfs/dbraw/zinc/59/80/46/356598046.db2.gz CPMNUFSZWYXFOX-DLBZAZTESA-N 0 1 292.423 1.763 40 0 CDABMN COc1cc(CCN2CCN(C)CC2)cc(OC)c1OC ZINC000022859082 356623130 /nfs/dbraw/zinc/62/31/30/356623130.db2.gz YHFIBOIUDOXFTP-UHFFFAOYSA-N 0 1 294.395 1.502 40 0 CDABMN CCN(C[C@H]1CCCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404220 356989002 /nfs/dbraw/zinc/98/90/02/356989002.db2.gz FGPBFSWYEDBUFL-MRXNPFEDSA-N 0 1 289.423 1.848 40 0 CDABMN NCC(=O)N(C1CC1)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000079404283 356989959 /nfs/dbraw/zinc/98/99/59/356989959.db2.gz DTSKFXCOMNUXNM-HNNXBMFYSA-N 0 1 273.380 1.211 40 0 CDABMN CC(C)[N@@H+](CC(=O)[O-])Cc1cccc2c1OCCO2 ZINC000079421497 356996471 /nfs/dbraw/zinc/99/64/71/356996471.db2.gz OFKHHZBEISUPJL-UHFFFAOYSA-N 0 1 265.309 1.753 40 0 CDABMN COc1cccc(C=O)c1OCCCN1CCN(C)CC1 ZINC000019798116 358143301 /nfs/dbraw/zinc/14/33/01/358143301.db2.gz AORJUKVJWABYBJ-UHFFFAOYSA-N 0 1 292.379 1.524 40 0 CDABMN Cc1noc(C[C@]23COC[C@H]2CN(Cc2ccco2)C3)n1 ZINC000096208265 358719996 /nfs/dbraw/zinc/71/99/96/358719996.db2.gz QFCLGFPFICMVFB-DOMZBBRYSA-N 0 1 289.335 1.662 40 0 CDABMN Cn1ccc(CN2CCCNC(=O)[C@H]2Cc2ccccc2)c1 ZINC000293537297 370677275 /nfs/dbraw/zinc/67/72/75/370677275.db2.gz CJNNHRQUGWEFTQ-QGZVFWFLSA-N 0 1 297.402 1.958 40 0 CDABMN COc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1 ZINC000000036614 361538326 /nfs/dbraw/zinc/53/83/26/361538326.db2.gz ADDXGDKFIMUQSN-UHFFFAOYSA-N 0 1 280.301 1.939 40 0 CDABMN O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCCC2)[N@@H+]1C1CC1 ZINC000630676284 369683068 /nfs/dbraw/zinc/68/30/68/369683068.db2.gz WBANOFBRHNQDRM-VXGBXAGGSA-N 0 1 266.341 1.079 40 0 CDABMN O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCCC2)[N@H+]1C1CC1 ZINC000630676284 369683069 /nfs/dbraw/zinc/68/30/69/369683069.db2.gz WBANOFBRHNQDRM-VXGBXAGGSA-N 0 1 266.341 1.079 40 0 CDABMN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@@H]1CCc2nc[nH]c2C1 ZINC000333380614 205273550 /nfs/dbraw/zinc/27/35/50/205273550.db2.gz BCHUXALUUFKZDD-KXNHARMFSA-N 0 1 259.353 1.819 40 0 CDABMN O=C(CSC1=NC(=O)CS1)Nc1ccccc1 ZINC000006344448 373837968 /nfs/dbraw/zinc/83/79/68/373837968.db2.gz RCRTVVGGVOKKRN-UHFFFAOYSA-N 0 1 266.347 1.988 40 0 CDABMN O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@@H]1CCc2[nH]cnc2C1 ZINC000225512236 374628889 /nfs/dbraw/zinc/62/88/89/374628889.db2.gz RVXFNSFYLBGRJH-HFBAOOFYSA-N 0 1 297.358 1.289 40 0 CDABMN COc1ccc(NC(=O)[C@@H]2CCc3[nH]c(C)nc3C2)cn1 ZINC000225520236 374652609 /nfs/dbraw/zinc/65/26/09/374652609.db2.gz NSKONBPQWHPXHT-SNVBAGLBSA-N 0 1 286.335 1.865 40 0 CDABMN CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@@H]1C ZINC000057369364 375489419 /nfs/dbraw/zinc/48/94/19/375489419.db2.gz WAWOPVTWFWUGSL-LLVKDONJSA-N 0 1 295.383 1.381 40 0 CDABMN Nc1cc(CC[C@@H]2CN(Cc3cccnc3)CCO2)ccn1 ZINC000257211351 190012342 /nfs/dbraw/zinc/01/23/42/190012342.db2.gz BYOBBFMFWOJQBD-MRXNPFEDSA-N 0 1 298.390 1.892 40 0 CDABMN CC[C@@H]([C@H](N)c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524939 390539740 /nfs/dbraw/zinc/53/97/40/390539740.db2.gz PIGZCAWJJHMCOH-NWDGAFQWSA-N 0 1 256.371 1.482 40 0 CDABMN CCN1CCN(c2ncc(C(=O)OC)cc2C)CC1 ZINC000072222577 390623277 /nfs/dbraw/zinc/62/32/77/390623277.db2.gz HHYXZEIAUPJKNW-UHFFFAOYSA-N 0 1 263.341 1.319 40 0 CDABMN Cc1cc(=O)n2nc(NC(=O)c3cccs3)[nH]c2n1 ZINC000018250211 291970518 /nfs/dbraw/zinc/97/05/18/291970518.db2.gz XFIQHSMHDIMVBZ-UHFFFAOYSA-N 0 1 275.293 1.452 40 0 CDABMN C[C@@H](Cn1cccn1)C(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000072389678 176393912 /nfs/dbraw/zinc/39/39/12/176393912.db2.gz KCFMORVFAIYXNJ-NSHDSACASA-N 0 1 296.334 1.943 40 0 CDABMN CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2Cc1cccnc1 ZINC000096055844 185076122 /nfs/dbraw/zinc/07/61/22/185076122.db2.gz DCLIQPWIOUGKGS-UONOGXRCSA-N 0 1 274.368 1.412 40 0 CDABMN CNC(=O)CC[C@]1(OC)CCCN(Cc2[nH]cnc2C)C1 ZINC000585277693 342256372 /nfs/dbraw/zinc/25/63/72/342256372.db2.gz WZDZXPYPALZYRF-OAHLLOKOSA-N 0 1 294.399 1.225 40 0 CDABMN CO[C@]1(CCC(N)=O)CCCN(Cc2ccc(C)nc2)C1 ZINC000585277708 342256422 /nfs/dbraw/zinc/25/64/22/342256422.db2.gz XEITYOHVSKFRFU-INIZCTEOSA-N 0 1 291.395 1.637 40 0 CDABMN CS[C@H](C)CNC(=O)[C@@H]1NCCc2ccccc21 ZINC000136172484 362311103 /nfs/dbraw/zinc/31/11/03/362311103.db2.gz UMOVNOLSZYBACU-ZWNOBZJWSA-N 0 1 264.394 1.741 40 0 CDABMN COC(=O)[C@H](Sc1c[nH]nn1)c1ccccc1F ZINC000155960326 188236780 /nfs/dbraw/zinc/23/67/80/188236780.db2.gz WXIOHXZFGAKJTJ-SNVBAGLBSA-N 0 1 267.285 1.950 40 0 CDABMN CCOC(=O)[C@@H]1CCCN(Cc2cnn(C)c2)C1 ZINC000012396459 356297805 /nfs/dbraw/zinc/29/78/05/356297805.db2.gz FQHLJVSSOPTSPG-GFCCVEGCSA-N 0 1 251.330 1.195 40 0 CDABMN COc1cccc(CN2CCc3nc(C)[nH]c(=O)c3C2)c1 ZINC000012733126 356320862 /nfs/dbraw/zinc/32/08/62/356320862.db2.gz NZLYXHUFIWKEMP-UHFFFAOYSA-N 0 1 285.347 1.645 40 0 CDABMN O=C([O-])COC[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000079390261 356988441 /nfs/dbraw/zinc/98/84/41/356988441.db2.gz NYCXRLBSZNKBKI-CQSZACIVSA-N 0 1 263.337 2.000 40 0 CDABMN O=C([O-])C[N@@H+](Cc1ccnc(Br)c1)C1CC1 ZINC000079421723 356996127 /nfs/dbraw/zinc/99/61/27/356996127.db2.gz PSAOMOAYIFOYMI-UHFFFAOYSA-N 0 1 285.141 1.893 40 0 CDABMN O=C([O-])[C@@H]1CS[C@]2(CCC[N@@H+](Cc3ccccc3)C2)N1 ZINC000057677664 357363432 /nfs/dbraw/zinc/36/34/32/357363432.db2.gz LPJZSUHQAKGWCC-ZFWWWQNUSA-N 0 1 292.404 1.768 40 0 in-vitro CDABMN COc1ccc(C)cc1S(=O)(=O)NC1CCN(C)CC1 ZINC000074861070 357928856 /nfs/dbraw/zinc/92/88/56/357928856.db2.gz ALBBDTJGLWZKII-UHFFFAOYSA-N 0 1 298.408 1.376 40 0 CDABMN CCN1CCOC[C@@]2(CCCN(c3nncs3)C2)C1 ZINC000096229357 358724170 /nfs/dbraw/zinc/72/41/70/358724170.db2.gz GJLTVYVIORXLQH-ZDUSSCGKSA-N 0 1 282.413 1.477 40 0 CDABMN CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217993183 367259961 /nfs/dbraw/zinc/25/99/61/367259961.db2.gz ROTMIRMNNONLBQ-OLZOCXBDSA-N 0 1 269.366 1.275 40 0 CDABMN CCOC(=O)c1cc(N)ccc1N1CCN(CC)CC1 ZINC000041082241 372916365 /nfs/dbraw/zinc/91/63/65/372916365.db2.gz KPGSEKWVKSSZQR-UHFFFAOYSA-N 0 1 277.368 1.587 40 0 CDABMN CC(C)COCCN1CCC[C@@H](NC(=O)C(C)C)C1 ZINC000225720304 375189644 /nfs/dbraw/zinc/18/96/44/375189644.db2.gz NNBIPYOTTADLRA-CQSZACIVSA-N 0 1 270.417 1.896 40 0 CDABMN Cc1cc(CC2CCN(C(=O)CN(C)C)CC2)ccn1 ZINC000257214864 190013468 /nfs/dbraw/zinc/01/34/68/190013468.db2.gz CNTNGRNYLWDANB-UHFFFAOYSA-N 0 1 275.396 1.733 40 0 CDABMN CN(C)c1ncc(CN2CC[C@H](c3cc[nH]n3)C2)cn1 ZINC000257225594 190015753 /nfs/dbraw/zinc/01/57/53/190015753.db2.gz FGXOYQRMILCGRT-LBPRGKRZSA-N 0 1 272.356 1.255 40 0 CDABMN CNc1cncc([C@H]2CCCN2Cc2cnc[nH]2)n1 ZINC000257307483 190030889 /nfs/dbraw/zinc/03/08/89/190030889.db2.gz SYVALQXWAQOZGO-GFCCVEGCSA-N 0 1 258.329 1.579 40 0 CDABMN Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)CN(C)C)o1 ZINC000331018201 376390240 /nfs/dbraw/zinc/39/02/40/376390240.db2.gz IDVGHJMZKGTOQN-GFCCVEGCSA-N 0 1 288.413 1.843 40 0 CDABMN COCC[C@H]1CO[C@@]2(CCN(Cc3[nH]cnc3C)C2)C1 ZINC000107784980 390587090 /nfs/dbraw/zinc/58/70/90/390587090.db2.gz ANNNFYNOQVMSNQ-HIFRSBDPSA-N 0 1 279.384 1.736 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)c1cnccn1 ZINC000072385256 176389783 /nfs/dbraw/zinc/38/97/83/176389783.db2.gz SENQWKANMZSBPR-GFCCVEGCSA-N 0 1 271.324 1.876 40 0 CDABMN CN(C[C@H]1CCC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410506 177482537 /nfs/dbraw/zinc/48/25/37/177482537.db2.gz RAKJEHHTGWEQEJ-LLVKDONJSA-N 0 1 286.372 1.650 40 0 CDABMN OCCN1CCN(c2ccccc2C(F)(F)F)CC1 ZINC000051692431 275047216 /nfs/dbraw/zinc/04/72/16/275047216.db2.gz UTZYRHHQVYNDFF-UHFFFAOYSA-N 0 1 274.286 1.820 40 0 CDABMN C[C@H](O)C[C@H]1CCCCCN1Cc1cn(C)nn1 ZINC000235546566 525818105 /nfs/dbraw/zinc/81/81/05/525818105.db2.gz BROGULXAPOOAFX-WCQYABFASA-N 0 1 252.362 1.331 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccnc1 ZINC000096056493 185077738 /nfs/dbraw/zinc/07/77/38/185077738.db2.gz HDKUMMVNROSAKJ-HUUCEWRRSA-N 0 1 289.379 1.293 40 0 CDABMN CC(C)N(C)Cc1cnc2n1CCN(C(=O)N(C)C)[C@@H]2C ZINC000096087585 185093357 /nfs/dbraw/zinc/09/33/57/185093357.db2.gz GLQQSWBMDPCPHT-GFCCVEGCSA-N 0 1 293.415 1.782 40 0 CDABMN COCCc1cnc2n1CCN(Cc1cc(C)[nH]n1)[C@H]2C ZINC000585097288 342211637 /nfs/dbraw/zinc/21/16/37/342211637.db2.gz HUYKKVDYXZOOCH-LBPRGKRZSA-N 0 1 289.383 1.680 40 0 CDABMN CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCCCN1C ZINC000585180137 342232571 /nfs/dbraw/zinc/23/25/71/342232571.db2.gz LYEKQFXKCBKZEO-GFCCVEGCSA-N 0 1 287.367 1.588 40 0 CDABMN CN(C)Cc1nccnc1C1CCN(c2cnccn2)CC1 ZINC000257218041 362578397 /nfs/dbraw/zinc/57/83/97/362578397.db2.gz DBPVSVLNUVPVEO-UHFFFAOYSA-N 0 1 298.394 1.712 40 0 CDABMN CCOC[C@@H](NCc1nnc2n1CCCC2)C(C)C ZINC000233738257 356386028 /nfs/dbraw/zinc/38/60/28/356386028.db2.gz HJPBZUMYQQUWSG-GFCCVEGCSA-N 0 1 266.389 1.765 40 0 CDABMN CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1OC ZINC000015012688 356404293 /nfs/dbraw/zinc/40/42/93/356404293.db2.gz POWHTGRPTHIORG-TWGQIWQCSA-N 0 1 262.265 1.274 40 0 CDABMN Cc1nnc2n1[C@H]1CN(Cc3cnc(C)nc3)C[C@H]1CC2 ZINC000019287267 356479936 /nfs/dbraw/zinc/47/99/36/356479936.db2.gz WBLUHGYFZNCPIW-KGLIPLIRSA-N 0 1 284.367 1.304 40 0 CDABMN CCc1ncc(CN2CCCC[C@H]2CCNC(C)=O)cn1 ZINC000019745880 356498856 /nfs/dbraw/zinc/49/88/56/356498856.db2.gz DLLITCOBJWUFFJ-HNNXBMFYSA-N 0 1 290.411 1.920 40 0 CDABMN CC[C@H](OC[C@@H](O)CN1CCN(C)CC1)c1ccccc1 ZINC000022030806 356597918 /nfs/dbraw/zinc/59/79/18/356597918.db2.gz CPMNUFSZWYXFOX-IRXDYDNUSA-N 0 1 292.423 1.763 40 0 CDABMN CCCn1nccc1[C@@H]1CCC[N@H+]1CCC(=O)[O-] ZINC000012398692 356681786 /nfs/dbraw/zinc/68/17/86/356681786.db2.gz XHHVTERRNBTBTP-NSHDSACASA-N 0 1 251.330 1.905 40 0 CDABMN COc1ccccc1S(=O)(=O)N1CCN[C@@H](C(C)C)C1 ZINC000039325684 356972212 /nfs/dbraw/zinc/97/22/12/356972212.db2.gz PTVOCOVXAHRBLC-GFCCVEGCSA-N 0 1 298.408 1.314 40 0 CDABMN CC(C)[N@@H+](CC(=O)[O-])[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392388 356990095 /nfs/dbraw/zinc/99/00/95/356990095.db2.gz BQADZAVXDSWVQQ-LLVKDONJSA-N 0 1 286.372 1.791 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H](CNC(=O)OCc2ccccc2)C1 ZINC000079413595 356993399 /nfs/dbraw/zinc/99/33/99/356993399.db2.gz AADDTSQKHCTCIU-CYBMUJFWSA-N 0 1 292.335 1.319 40 0 CDABMN O=C([O-])C[N@H+]1CCC[C@@H]1CNC(=O)OCc1ccccc1 ZINC000079413571 356993564 /nfs/dbraw/zinc/99/35/64/356993564.db2.gz CDBBXQUIFIASJR-CYBMUJFWSA-N 0 1 292.335 1.462 40 0 CDABMN CCc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000041356128 357031999 /nfs/dbraw/zinc/03/19/99/357031999.db2.gz FSZDJKBCKMUEHI-AWEZNQCLSA-N 0 1 263.337 1.577 40 0 CDABMN CN1CCO[C@]2(CCC[C@H]2COc2cccnc2)C1 ZINC000096159961 358711181 /nfs/dbraw/zinc/71/11/81/358711181.db2.gz QDTIAMQSMWYUHL-DZGCQCFKSA-N 0 1 262.353 1.961 40 0 CDABMN CN(C)C(=O)c1n[nH]c2c1CN(Cc1nccs1)CC2 ZINC000096187377 358715309 /nfs/dbraw/zinc/71/53/09/358715309.db2.gz AQJJBFSTITXBAR-UHFFFAOYSA-N 0 1 291.380 1.126 40 0 CDABMN O=C(C1CC1)N1Cc2n[nH]c(COCc3cccnc3)c2C1 ZINC000096260232 358729848 /nfs/dbraw/zinc/72/98/48/358729848.db2.gz ZVRGVVANKRTBHL-UHFFFAOYSA-N 0 1 298.346 1.774 40 0 CDABMN Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3)n2)cc1F ZINC000015674357 360728491 /nfs/dbraw/zinc/72/84/91/360728491.db2.gz UGTHZDBHYCLBLY-KOLCDFICSA-N 0 1 263.272 1.579 40 0 biogenic,in-vitro CDABMN CN(C)CC(=O)N1CCO[C@@H](Cc2ccccc2)C1 ZINC000181203566 189290662 /nfs/dbraw/zinc/29/06/62/189290662.db2.gz DJMFAVWBDQYZQM-AWEZNQCLSA-N 0 1 262.353 1.018 40 0 CDABMN Cc1ccncc1NC(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000225512347 374628611 /nfs/dbraw/zinc/62/86/11/374628611.db2.gz NBALRIHVKPXJBH-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN CCc1nccn1CC(=O)N1CC[C@H](c2[nH]ncc2C)C1 ZINC000257266612 190023479 /nfs/dbraw/zinc/02/34/79/190023479.db2.gz MDSFGPXXEPFYDP-LBPRGKRZSA-N 0 1 287.367 1.493 40 0 CDABMN CC(=O)N1CC[C@@H]2[C@@H](C1)CCCCN2C(=O)c1ccn[nH]1 ZINC000257339742 190037004 /nfs/dbraw/zinc/03/70/04/190037004.db2.gz ZCZUGWKUAKNTHD-TZMCWYRMSA-N 0 1 290.367 1.273 40 0 CDABMN O=C(NC[C@H]1CCC[N@H+]2CCCC[C@@H]12)C(F)(F)F ZINC000005480370 391521039 /nfs/dbraw/zinc/52/10/39/391521039.db2.gz GHBNKDTUGOITPV-ZJUUUORDSA-N 0 1 264.291 1.929 40 0 CDABMN O=C([N-]C[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(F)(F)F ZINC000005480370 391521042 /nfs/dbraw/zinc/52/10/42/391521042.db2.gz GHBNKDTUGOITPV-ZJUUUORDSA-N 0 1 264.291 1.929 40 0 CDABMN O=C([N-]C[C@H]1CCC[N@H+]2CCCC[C@@H]12)C(F)(F)F ZINC000005480370 391521045 /nfs/dbraw/zinc/52/10/45/391521045.db2.gz GHBNKDTUGOITPV-ZJUUUORDSA-N 0 1 264.291 1.929 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)[C@@H]3C[C@H]3C)C2)C1 ZINC000306123097 392106532 /nfs/dbraw/zinc/10/65/32/392106532.db2.gz AEIMMDQKHJRTPC-MGPQQGTHSA-N 0 1 280.412 1.602 40 0 CDABMN C[C@H]1CN(C[C@H](O)COCc2ccccc2)C[C@H](C)O1 ZINC000034792201 171867181 /nfs/dbraw/zinc/86/71/81/171867181.db2.gz YTWHNHAFBLEEKO-DZKIICNBSA-N 0 1 279.380 1.673 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1 ZINC000072385170 176389470 /nfs/dbraw/zinc/38/94/70/176389470.db2.gz WJBCSFLOLHMTAM-GFCCVEGCSA-N 0 1 291.376 1.896 40 0 CDABMN [NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)C(=O)OCc1ccccc1 ZINC000078171727 177325545 /nfs/dbraw/zinc/32/55/45/177325545.db2.gz YIVHEQDNFAVXIP-HNNXBMFYSA-N 0 1 299.326 1.998 40 0 CDABMN O=C1CO[C@H]2CN(Cc3cnc[nH]3)C[C@@H]2N1c1ccccc1 ZINC000257242997 280267395 /nfs/dbraw/zinc/26/73/95/280267395.db2.gz IFCZJUZWVXTYCM-GJZGRUSLSA-N 0 1 298.346 1.026 40 0 CDABMN C[C@@H](O)C[C@H]1CCCCCN1Cc1cn(C)nn1 ZINC000235256707 525838892 /nfs/dbraw/zinc/83/88/92/525838892.db2.gz BROGULXAPOOAFX-DGCLKSJQSA-N 0 1 252.362 1.331 40 0 CDABMN O=C([O-])[C@@H]1CC(c2cnc(N3CCCCC3)nc2)=[NH+]O1 ZINC000226080859 1160425483 /nfs/dbraw/zinc/42/54/83/1160425483.db2.gz VNMCUYKTVPVBKQ-NSHDSACASA-N 0 1 276.296 1.045 40 0 CDABMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccoc1 ZINC000008477420 342003924 /nfs/dbraw/zinc/00/39/24/342003924.db2.gz UHRULSPYGLFMRX-YRNVUSSQSA-N 0 1 274.276 1.684 40 0 CDABMN O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccoc2)C1 ZINC000096057655 185077778 /nfs/dbraw/zinc/07/77/78/185077778.db2.gz JBRRNMVOHULBSQ-NWANDNLSSA-N 0 1 290.363 1.538 40 0 CDABMN O=C(NC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccoc2)C1 ZINC000096057655 185077780 /nfs/dbraw/zinc/07/77/80/185077780.db2.gz JBRRNMVOHULBSQ-NWANDNLSSA-N 0 1 290.363 1.538 40 0 CDABMN Cn1cccc1C(=O)N1CC2(C1)CCN(Cc1ccoc1)C2 ZINC000096070932 185087319 /nfs/dbraw/zinc/08/73/19/185087319.db2.gz SEEQXZQVGCNJIM-UHFFFAOYSA-N 0 1 299.374 1.966 40 0 CDABMN O=C(c1ccn[nH]1)N1CCC[C@H](O)[C@@H]1Cc1ccccc1 ZINC000585275057 342255957 /nfs/dbraw/zinc/25/59/57/342255957.db2.gz VBKLWQQPTSSQNK-GJZGRUSLSA-N 0 1 285.347 1.618 40 0 CDABMN CO[C@@]1(COc2cccc(C)c2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585275188 342256171 /nfs/dbraw/zinc/25/61/71/342256171.db2.gz ZKCUWQOEJUZXQL-HNNXBMFYSA-N 0 1 279.336 1.549 40 0 CDABMN COC[C@@]1(CC(N)=O)CCCN1Cc1cc(F)ccc1F ZINC000585275983 342256277 /nfs/dbraw/zinc/25/62/77/342256277.db2.gz CHZQKXVKOXTMRE-HNNXBMFYSA-N 0 1 298.333 1.821 40 0 CDABMN Cc1nc([C@@H](C)N2CCN(Cc3ccco3)CC2)n[nH]1 ZINC000332086248 362379576 /nfs/dbraw/zinc/37/95/76/362379576.db2.gz GSDKCLDPJDMUIT-LLVKDONJSA-N 0 1 275.356 1.585 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ncoc1C ZINC000257239169 362579186 /nfs/dbraw/zinc/57/91/86/362579186.db2.gz HOESLNSLJSFGKT-SNVBAGLBSA-N 0 1 276.296 1.228 40 0 CDABMN COCCO[C@H]1COCCN(Cc2ccc(OC)cc2)C1 ZINC000085436033 179063076 /nfs/dbraw/zinc/06/30/76/179063076.db2.gz BZHBAYKHPZBZQN-MRXNPFEDSA-N 0 1 295.379 1.559 40 0 biogenic,in-vitro CDABMN COCCn1nnnc1[C@@H](C(C)C)N1CCC[C@H](C)C1 ZINC000004230615 363206164 /nfs/dbraw/zinc/20/61/64/363206164.db2.gz ZMZONOIDJMWUHZ-QWHCGFSZSA-N 0 1 281.404 1.749 40 0 CDABMN C[C@@H](NS(=O)(=O)N1CCOC1=O)c1ccccc1 ZINC000001590296 355940851 /nfs/dbraw/zinc/94/08/51/355940851.db2.gz XNCDAWKGNHVSHX-SECBINFHSA-N 0 1 270.310 1.034 40 0 CDABMN Cc1occc1-c1n[nH]c(S[C@H]2CCS(=O)(=O)C2)n1 ZINC000217340562 363511414 /nfs/dbraw/zinc/51/14/14/363511414.db2.gz ADUARQYGXGTCMD-QMMMGPOBSA-N 0 1 299.377 1.652 40 0 CDABMN CC[C@@H](c1nnnn1C1CCCC1)N1CCN(CC)CC1 ZINC000019500596 358097281 /nfs/dbraw/zinc/09/72/81/358097281.db2.gz FKXQJMQOVJYOKD-AWEZNQCLSA-N 0 1 292.431 1.877 40 0 CDABMN C[Si](C)(C)c1[nH]nnc1CNCc1ccccc1 ZINC000195801020 358575094 /nfs/dbraw/zinc/57/50/94/358575094.db2.gz NPBDFBLWDRZOTC-UHFFFAOYSA-N 0 1 260.417 1.640 40 0 CDABMN CCN1C(=O)CCC[C@]12CCCN(Cc1cncn1C)C2 ZINC000096229845 358724224 /nfs/dbraw/zinc/72/42/24/358724224.db2.gz KTTHFZACPBRBDO-MRXNPFEDSA-N 0 1 290.411 1.787 40 0 CDABMN O=C([O-])C[N@H+]1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@H]21 ZINC000096250536 358726378 /nfs/dbraw/zinc/72/63/78/358726378.db2.gz UFRMFDNUJHZTEV-JHJVBQTASA-N 0 1 292.335 1.024 40 0 CDABMN COc1ccc(C(=O)NCCSc2nnc(C)[nH]2)cc1 ZINC000222947460 359385848 /nfs/dbraw/zinc/38/58/48/359385848.db2.gz MMDCIXRYAOQDQD-UHFFFAOYSA-N 0 1 292.364 1.644 40 0 CDABMN COc1cc([C@@H]2[NH2+]C[C@@H](C(=O)[O-])S2)cc(OC)c1OC ZINC000408977279 363774849 /nfs/dbraw/zinc/77/48/49/363774849.db2.gz HZBSKWWUKIUVQS-CMPLNLGQSA-N 0 1 299.348 1.501 40 0 CDABMN CC(C)[C@H]1CNCCN1S(=O)(=O)C1(C(C)C)CC1 ZINC000631953391 367030566 /nfs/dbraw/zinc/03/05/66/367030566.db2.gz JFRULNRKLXQHKD-GFCCVEGCSA-N 0 1 274.430 1.435 40 0 CDABMN C[C@@H]1CCCC[C@@H]1C(=O)Nc1nn[nH]c1C(=O)NC1CC1 ZINC000333322478 205217262 /nfs/dbraw/zinc/21/72/62/205217262.db2.gz BEXKXDJERRRJAD-SCZZXKLOSA-N 0 1 291.355 1.462 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1nnc(C)s1)C2 ZINC000225518291 374648421 /nfs/dbraw/zinc/64/84/21/374648421.db2.gz CUUGPDGVEDBYPP-MRVPVSSYSA-N 0 1 277.353 1.622 40 0 CDABMN CCNC(=O)NC(=O)CN1CCCC[C@H]1CCOC(C)C ZINC000078923071 374740956 /nfs/dbraw/zinc/74/09/56/374740956.db2.gz CXRBGDSSWJNQEN-ZDUSSCGKSA-N 0 1 299.415 1.502 40 0 CDABMN Cc1c(CNCc2ccnn2CCF)cnn1C ZINC000256050610 190003408 /nfs/dbraw/zinc/00/34/08/190003408.db2.gz FTCMHSWWKUXIOS-UHFFFAOYSA-N 0 1 251.309 1.184 40 0 CDABMN CC(C)[N@H+]1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257201424 190010759 /nfs/dbraw/zinc/01/07/59/190010759.db2.gz AHQSRSXYKWAEGL-CHWSQXEVSA-N 0 1 265.309 1.217 40 0 CDABMN Cc1c[nH]nc1C[C@@H]1CCCN(Cc2cnccn2)C1 ZINC000257259122 190021707 /nfs/dbraw/zinc/02/17/07/190021707.db2.gz KWXIRPNIVPWSJW-ZDUSSCGKSA-N 0 1 271.368 1.963 40 0 CDABMN C[C@]1(C(=O)NCCCc2ccccc2)CNCCO1 ZINC000257271505 190024330 /nfs/dbraw/zinc/02/43/30/190024330.db2.gz MYPSNNJTWLFTMP-OAHLLOKOSA-N 0 1 262.353 1.114 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cc1cccs1 ZINC000257308546 190030942 /nfs/dbraw/zinc/03/09/42/190030942.db2.gz TXDXJFRZDUIVJM-GFCCVEGCSA-N 0 1 291.376 1.922 40 0 CDABMN COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1cnc[nH]1 ZINC000242688619 376063722 /nfs/dbraw/zinc/06/37/22/376063722.db2.gz VUYIUYOXVUMQSM-OQPBUACISA-N 0 1 281.312 1.334 40 0 CDABMN Cc1cn[nH]c1[C@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072388791 390628019 /nfs/dbraw/zinc/62/80/19/390628019.db2.gz FMXDZJSYHPADAU-OAHLLOKOSA-N 0 1 287.367 1.646 40 0 CDABMN CCOC(=O)c1c(O)c(Br)c(C)[nH]c1=O ZINC000062714209 391561453 /nfs/dbraw/zinc/56/14/53/391561453.db2.gz DRGLDPBBZCKROK-UHFFFAOYSA-N 0 1 276.086 1.328 40 0 CDABMN C[C@H]1CCc2[nH]nc(CC3CC(=O)NC(=O)C3)c2C1 ZINC000004880297 170035755 /nfs/dbraw/zinc/03/57/55/170035755.db2.gz GVSBETTZOOUJNC-QMMMGPOBSA-N 0 1 261.325 1.130 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1ccnn1C ZINC000072364337 176379600 /nfs/dbraw/zinc/37/96/00/176379600.db2.gz NSMHAHWTCJZMMJ-SNVBAGLBSA-N 0 1 259.313 1.429 40 0 CDABMN Cc1nc([C@H]2CCCN2C2CCCC2)ncc1C(N)=O ZINC000072345418 293390461 /nfs/dbraw/zinc/39/04/61/293390461.db2.gz ASPPUUGKUOEKJX-CYBMUJFWSA-N 0 1 274.368 1.963 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ocnc1C ZINC000257253996 302330195 /nfs/dbraw/zinc/33/01/95/302330195.db2.gz KBDYDPWDRQGJIG-SNVBAGLBSA-N 0 1 276.296 1.228 40 0 CDABMN CCCN(CCC)C1(Cc2cc(CCO)on2)COC1 ZINC001772595165 1159314200 /nfs/dbraw/zinc/31/42/00/1159314200.db2.gz ACXAIYTWQSEIQY-UHFFFAOYSA-N 0 1 282.384 1.643 40 0 CDABMN CC[N@@H+](C[C@@H]1C[C@H]1C(=O)[O-])C[C@@H]1COc2ccccc2O1 ZINC000903887413 626123247 /nfs/dbraw/zinc/12/32/47/626123247.db2.gz QGTBXGLFJFLUMY-YNEHKIRRSA-N 0 1 291.347 1.869 40 0 CDABMN O=C(c1ccco1)N1CCN2C[C@H](OCC3CC3)C[C@@H]2C1 ZINC000096054998 185076828 /nfs/dbraw/zinc/07/68/28/185076828.db2.gz IAXBEFAQFSYVPF-ZIAGYGMSSA-N 0 1 290.363 1.605 40 0 CDABMN CC[N@@H+]1CCC[C@@H]1CNCc1ccc(OCC(=O)[O-])cc1 ZINC000022936850 356398564 /nfs/dbraw/zinc/39/85/64/356398564.db2.gz UYMSHDPXTHYBSW-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@@H]1CNCc1ccc(OCC(=O)[O-])cc1 ZINC000022936850 356398566 /nfs/dbraw/zinc/39/85/66/356398566.db2.gz UYMSHDPXTHYBSW-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN C[C@H](C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1CCCC1 ZINC000019080623 356475097 /nfs/dbraw/zinc/47/50/97/356475097.db2.gz BIPGMGRTUHFZOC-SNVBAGLBSA-N 0 1 289.335 1.440 40 0 CDABMN Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3Cc2ccccn2)cn1 ZINC000096184164 358713391 /nfs/dbraw/zinc/71/33/91/358713391.db2.gz YUJMSHNFLWIHBP-CABCVRRESA-N 0 1 297.362 1.195 40 0 CDABMN COCCN1C[C@H](OCc2csc(C)n2)[C@H]2COC[C@H]21 ZINC000096185094 358714370 /nfs/dbraw/zinc/71/43/70/358714370.db2.gz HEMIFUYJRYHKLZ-MJBXVCDLSA-N 0 1 298.408 1.314 40 0 CDABMN CN(C)C(=O)[C@H]1CC12CCN(Cc1cnn(C)c1)CC2 ZINC000096227790 358723745 /nfs/dbraw/zinc/72/37/45/358723745.db2.gz SCJYCONVANNDCN-CYBMUJFWSA-N 0 1 276.384 1.110 40 0 CDABMN COC(=O)c1cc(N)ccc1Sc1n[nH]c(C)n1 ZINC000041633021 361430270 /nfs/dbraw/zinc/43/02/70/361430270.db2.gz LICSEAAAIVSMCP-UHFFFAOYSA-N 0 1 264.310 1.633 40 0 CDABMN COC(=O)c1cc(N)ccc1Sc1nc(C)n[nH]1 ZINC000041633021 361430273 /nfs/dbraw/zinc/43/02/73/361430273.db2.gz LICSEAAAIVSMCP-UHFFFAOYSA-N 0 1 264.310 1.633 40 0 CDABMN Cc1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)[nH]1 ZINC000004385307 364802298 /nfs/dbraw/zinc/80/22/98/364802298.db2.gz JBMJTMWZCDUBPT-AEJSXWLSSA-N 0 1 266.370 1.510 40 0 CDABMN Cc1n[nH]c(SCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000004385307 364802309 /nfs/dbraw/zinc/80/23/09/364802309.db2.gz JBMJTMWZCDUBPT-AEJSXWLSSA-N 0 1 266.370 1.510 40 0 CDABMN CCOC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217993274 367259708 /nfs/dbraw/zinc/25/97/08/367259708.db2.gz ROTMIRMNNONLBQ-CHWSQXEVSA-N 0 1 269.366 1.275 40 0 CDABMN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCCCC2)[N@@H+]1C1CC1 ZINC000630676281 369682782 /nfs/dbraw/zinc/68/27/82/369682782.db2.gz WBANOFBRHNQDRM-NWDGAFQWSA-N 0 1 266.341 1.079 40 0 CDABMN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCCCC2)[N@H+]1C1CC1 ZINC000630676281 369682786 /nfs/dbraw/zinc/68/27/86/369682786.db2.gz WBANOFBRHNQDRM-NWDGAFQWSA-N 0 1 266.341 1.079 40 0 CDABMN CCOC(=O)C1C(c2ccco2)=NC(=S)N[C@H]1C ZINC000003471570 369835527 /nfs/dbraw/zinc/83/55/27/369835527.db2.gz BNMBSYMELFGRSU-ZETCQYMHSA-N 0 1 266.322 1.420 40 0 CDABMN CC1CCN(C(=O)C[N@@H+]2CCC[C@]2(C)C(=O)[O-])CC1 ZINC000079488596 369851611 /nfs/dbraw/zinc/85/16/11/369851611.db2.gz LCPFZBIGAKGZPD-CQSZACIVSA-N 0 1 268.357 1.184 40 0 CDABMN CC1CCN(C(=O)C[N@H+]2CCC[C@]2(C)C(=O)[O-])CC1 ZINC000079488596 369851616 /nfs/dbraw/zinc/85/16/16/369851616.db2.gz LCPFZBIGAKGZPD-CQSZACIVSA-N 0 1 268.357 1.184 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000079392322 372358582 /nfs/dbraw/zinc/35/85/82/372358582.db2.gz NRPFNGSXUGUQQM-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN COc1cccc(SCC(=O)NCc2n[nH]c(C)n2)c1 ZINC000079049428 374762236 /nfs/dbraw/zinc/76/22/36/374762236.db2.gz VYYNRCXURSPKGZ-UHFFFAOYSA-N 0 1 292.364 1.530 40 0 CDABMN COc1ccc2[nH]nc(Br)c(=O)c2c1 ZINC000225741272 375196511 /nfs/dbraw/zinc/19/65/11/375196511.db2.gz RNSRIOIXSHZSGQ-UHFFFAOYSA-N 0 1 255.071 1.694 40 0 CDABMN Cc1cc([C@@H]2CCCN(c3nc4n[nH]cc4c(=O)[nH]3)C2)[nH]n1 ZINC000225751728 375196554 /nfs/dbraw/zinc/19/65/54/375196554.db2.gz YGFZMENBNNIMLH-SECBINFHSA-N 0 1 299.338 1.062 40 0 CDABMN Cc1ncsc1CN1CCC2(CC1)OCCC[C@@H]2O ZINC000257335596 190036098 /nfs/dbraw/zinc/03/60/98/190036098.db2.gz YKYZQLAQXQASCO-ZDUSSCGKSA-N 0 1 282.409 1.957 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)[C@H]3C[C@H]3C)C2)C1 ZINC000306123096 392105486 /nfs/dbraw/zinc/10/54/86/392105486.db2.gz AEIMMDQKHJRTPC-MCIONIFRSA-N 0 1 280.412 1.602 40 0 CDABMN CCc1ccc([C@@H]2[C@@H](N)[C@H]2S(=O)(=O)CC)cc1 ZINC000252514084 392797126 /nfs/dbraw/zinc/79/71/26/392797126.db2.gz BDLRAUUMHXAQOZ-UPJWGTAASA-N 0 1 253.367 1.477 40 0 CDABMN CC1CCN([C@H](C(=O)NC(N)=O)c2ccccc2)CC1 ZINC000057406333 393222211 /nfs/dbraw/zinc/22/22/11/393222211.db2.gz CTVVQLVDQLGYOM-ZDUSSCGKSA-N 0 1 275.352 1.655 40 0 CDABMN CN(C)CC(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000257197991 289076656 /nfs/dbraw/zinc/07/66/56/289076656.db2.gz PIMXJHXUJSVPCG-GFCCVEGCSA-N 0 1 299.415 1.454 40 0 CDABMN Cc1nc(CN2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1 ZINC000072219821 176343016 /nfs/dbraw/zinc/34/30/16/176343016.db2.gz QCPQKRTXLPLVBZ-UHFFFAOYSA-N 0 1 281.360 1.166 40 0 CDABMN COCCNC(=O)[C@]1(Cc2ccc(F)cc2)CCCN1C ZINC000072366455 176381866 /nfs/dbraw/zinc/38/18/66/176381866.db2.gz RJRXQMSKSKAGIQ-MRXNPFEDSA-N 0 1 294.370 1.595 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccncc1 ZINC000072388605 176393222 /nfs/dbraw/zinc/39/32/22/176393222.db2.gz NLOKVANCVGRLGB-LBPRGKRZSA-N 0 1 299.334 1.142 40 0 CDABMN COc1cc2c(cc1OC)n(C)c1c2ncnc1NN ZINC000408712428 277856269 /nfs/dbraw/zinc/85/62/69/277856269.db2.gz BEFKVGLQOZQLAM-UHFFFAOYSA-N 0 1 273.296 1.424 40 0 CDABMN CC(C)c1nccn1C[C@@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000096484731 528372677 /nfs/dbraw/zinc/37/26/77/528372677.db2.gz OQPUCFZDIPNVQJ-IHRRRGAJSA-N 0 1 281.400 1.477 40 0 CDABMN Cn1c(O)c(C(=O)NCc2ccco2)c(=O)c2ccccc21 ZINC000006974241 1164861050 /nfs/dbraw/zinc/86/10/50/1164861050.db2.gz PSUCPJSVYPESLA-UHFFFAOYSA-N 0 1 298.298 1.767 40 0 CDABMN CCOCC(=O)N1CCCC[C@@H]1c1[nH]ncc1C ZINC000205681876 342572562 /nfs/dbraw/zinc/57/25/62/342572562.db2.gz WZJFJRCYNOBCRJ-LLVKDONJSA-N 0 1 251.330 1.808 40 0 CDABMN CN(C)C(=O)C[C@@H]1COC[C@H]2C[N@@H+](Cc3ccoc3)C[C@H]21 ZINC000096057184 185078040 /nfs/dbraw/zinc/07/80/40/185078040.db2.gz WBTITINGPGSSCE-KFWWJZLASA-N 0 1 292.379 1.452 40 0 CDABMN COCCN1C[C@H]2CCN(C(=O)c3c(C)noc3C)[C@@H]2C1 ZINC000585107666 342213065 /nfs/dbraw/zinc/21/30/65/342213065.db2.gz NOGZLSWUBBWLDB-CHWSQXEVSA-N 0 1 293.367 1.084 40 0 CDABMN Cc1ccc(OC[C@]2(O)CCC[N@@H+](CCC(N)=O)C2)cc1 ZINC000585269197 342255124 /nfs/dbraw/zinc/25/51/24/342255124.db2.gz LJIOWSLJXGNRCX-INIZCTEOSA-N 0 1 292.379 1.076 40 0 CDABMN CO[C@]1(COc2cccc(F)c2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585274958 342255948 /nfs/dbraw/zinc/25/59/48/342255948.db2.gz SFASFRBRQSKAMG-CQSZACIVSA-N 0 1 283.299 1.380 40 0 CDABMN CN(Cc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CC2)C[C@H]1O ZINC000257310148 362586083 /nfs/dbraw/zinc/58/60/83/362586083.db2.gz UDVWWROVPVIQQR-HUUCEWRRSA-N 0 1 292.354 1.239 40 0 CDABMN O=C([O-])CNC(=O)C[N@H+]1CCC[C@H]1CCc1ccccc1 ZINC000225568350 358485039 /nfs/dbraw/zinc/48/50/39/358485039.db2.gz BRDJLPWKMNQJAR-AWEZNQCLSA-N 0 1 290.363 1.284 40 0 CDABMN Cc1nnc([C@@H]2CCN(C(=O)c3ccc(F)cc3O)C2)[nH]1 ZINC000334014193 363356010 /nfs/dbraw/zinc/35/60/10/363356010.db2.gz XSXFLJDMUJHZEC-SECBINFHSA-N 0 1 290.298 1.588 40 0 CDABMN CCO[C@H]1C[C@@H](NC(=O)c2ccc(F)cc2O)C1 ZINC000332476538 356006267 /nfs/dbraw/zinc/00/62/67/356006267.db2.gz TZTQPVMRCKGJFN-AOOOYVTPSA-N 0 1 253.273 1.829 40 0 CDABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1ccncc1 ZINC000012144631 356288689 /nfs/dbraw/zinc/28/86/89/356288689.db2.gz QPNKYRITFQZJNW-UHFFFAOYSA-N 0 1 294.318 1.234 40 0 CDABMN NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000019928196 356517170 /nfs/dbraw/zinc/51/71/70/356517170.db2.gz FUZXIGOTURMUMX-UHFFFAOYSA-N 0 1 268.729 1.703 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392339 356989269 /nfs/dbraw/zinc/98/92/69/356989269.db2.gz ZUJCECHZZJKOMD-LLVKDONJSA-N 0 1 286.372 1.650 40 0 CDABMN CC(=O)N1CCC(C[N@@H+](CC(=O)[O-])C(C)C)CC1 ZINC000079405081 356991484 /nfs/dbraw/zinc/99/14/84/356991484.db2.gz XUUMCFMMXYDYAT-UHFFFAOYSA-N 0 1 256.346 1.040 40 0 CDABMN C[C@H]1CN(C(=O)c2ccccc2Br)CCN1 ZINC000062672188 357478779 /nfs/dbraw/zinc/47/87/79/357478779.db2.gz MMZVEHNATUEDIQ-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN COCCN1CC[C@@]12CCN(C(=O)Cc1cccs1)C2 ZINC000096228660 358723613 /nfs/dbraw/zinc/72/36/13/358723613.db2.gz YEKDKFVZQKGIAO-OAHLLOKOSA-N 0 1 294.420 1.614 40 0 CDABMN O=C([O-])C[N@H+]1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@@H]21 ZINC000096250541 358726427 /nfs/dbraw/zinc/72/64/27/358726427.db2.gz UFRMFDNUJHZTEV-RWMBFGLXSA-N 0 1 292.335 1.024 40 0 CDABMN O=C([C@@H]1C[C@H]2OCCN(CC3CC3)[C@@H]2C1)N1CCCC1 ZINC000096251679 358726743 /nfs/dbraw/zinc/72/67/43/358726743.db2.gz AFSXMXLHCVOACT-RRFJBIMHSA-N 0 1 278.396 1.498 40 0 CDABMN CC(C)COc1ccc(/C=C2/NC(=O)NC2=O)cc1 ZINC000408918001 363688214 /nfs/dbraw/zinc/68/82/14/363688214.db2.gz DXJOUEZIQDOSFY-KPKJPENVSA-N 0 1 260.293 1.902 40 0 CDABMN C[C@@H](C(=O)NC(C)(C)C)N(C)CCO[C@@H]1CCCCO1 ZINC000225532535 361075129 /nfs/dbraw/zinc/07/51/29/361075129.db2.gz GKNREJQFUSJDDI-QWHCGFSZSA-N 0 1 286.416 1.765 40 0 CDABMN C[C@H]1CO[C@H](CO)CN1CCCCC1CCOCC1 ZINC000225500406 374562476 /nfs/dbraw/zinc/56/24/76/374562476.db2.gz FJARHYHWFLLGMB-ZFWWWQNUSA-N 0 1 271.401 1.665 40 0 CDABMN Cn1cc(CN2CCC[C@@H](c3ccncn3)C2)cn1 ZINC000257208122 190012155 /nfs/dbraw/zinc/01/21/55/190012155.db2.gz BKWFMYLDFZSEAT-CYBMUJFWSA-N 0 1 257.341 1.590 40 0 CDABMN O=C(c1ccn[nH]1)N1CCC[C@H](c2ccc3c[nH]nc3n2)C1 ZINC000257255339 190020664 /nfs/dbraw/zinc/02/06/64/190020664.db2.gz KHCFQWVSWHAXPJ-NSHDSACASA-N 0 1 296.334 1.701 40 0 CDABMN O=C([O-])c1ccccc1-n1cc(C[N@@H+]2CC[C@H](O)C2)cn1 ZINC000257244639 190019161 /nfs/dbraw/zinc/01/91/61/190019161.db2.gz IMEJIGIQDFTEON-LBPRGKRZSA-N 0 1 287.319 1.137 40 0 CDABMN CNc1cc(C)nc([C@@H]2CN(Cc3cnc[nH]3)CCO2)c1 ZINC000257246187 190019642 /nfs/dbraw/zinc/01/96/42/190019642.db2.gz ISYHNFBDVLCQNU-HNNXBMFYSA-N 0 1 287.367 1.728 40 0 CDABMN CO[C@H]1CN(Cc2ccnn2C)CC[C@@]12CCCO2 ZINC000257250137 190019926 /nfs/dbraw/zinc/01/99/26/190019926.db2.gz JLDSDEMTLTZEEF-KBPBESRZSA-N 0 1 265.357 1.190 40 0 CDABMN Cn1cncc1CN1CCN(C)[C@H](c2ccccc2)C1 ZINC000257269746 190023887 /nfs/dbraw/zinc/02/38/87/190023887.db2.gz MRFFANLYMPYQSX-INIZCTEOSA-N 0 1 270.380 1.909 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@H](Cc2ccccc2F)C1 ZINC000257295612 190028314 /nfs/dbraw/zinc/02/83/14/190028314.db2.gz QZDQPWKMEBBOMO-LLVKDONJSA-N 0 1 267.300 1.401 40 0 CDABMN COc1ncc(NS(=O)(=O)c2ccccc2F)cn1 ZINC000224286087 376486673 /nfs/dbraw/zinc/48/66/73/376486673.db2.gz BHOAVZFBHKXYLA-UHFFFAOYSA-N 0 1 283.284 1.425 40 0 CDABMN C[N@@H+](CC(=O)[O-])C[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393353 390421278 /nfs/dbraw/zinc/42/12/78/390421278.db2.gz KLKISZADWOFJCZ-CQSZACIVSA-N 0 1 262.353 1.525 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393353 390421282 /nfs/dbraw/zinc/42/12/82/390421282.db2.gz KLKISZADWOFJCZ-CQSZACIVSA-N 0 1 262.353 1.525 40 0 CDABMN CCOC(=O)c1[nH]nc(OCC)c1Br ZINC000096509306 390529888 /nfs/dbraw/zinc/52/98/88/390529888.db2.gz QXNYRDWQGKNNMT-UHFFFAOYSA-N 0 1 263.091 1.748 40 0 CDABMN CC[N@H+]1CCC[C@@H]1c1ccc(N2CCN(C)CC2)nc1 ZINC000072216513 390620916 /nfs/dbraw/zinc/62/09/16/390620916.db2.gz JWQYCCKOQQFXKZ-OAHLLOKOSA-N 0 1 274.412 1.990 40 0 CDABMN COc1c2c(cc3c1CN(CP)CC3)OCO2 ZINC000095470459 390911155 /nfs/dbraw/zinc/91/11/55/390911155.db2.gz ZLBKBYBYUBBGIB-UHFFFAOYSA-N 0 1 253.238 1.615 40 0 CDABMN COc1ccc([C@H]2c3c(C)[nH]nc3C(=O)N2C)c(OC)c1 ZINC000004909122 286380673 /nfs/dbraw/zinc/38/06/73/286380673.db2.gz BSQXLPRQLJIETN-AWEZNQCLSA-N 0 1 287.319 1.910 40 0 CDABMN COc1cc(CNCc2cnn(C)c2C)ccc1O ZINC000020352611 171156797 /nfs/dbraw/zinc/15/67/97/171156797.db2.gz DPNZAMFDGUELFQ-UHFFFAOYSA-N 0 1 261.325 1.733 40 0 CDABMN CCc1[nH+]ccn1CCCNc1nnc(C)c(=O)[n-]1 ZINC000072265490 176352243 /nfs/dbraw/zinc/35/22/43/176352243.db2.gz VCLHAIHXVBBCOU-UHFFFAOYSA-N 0 1 262.317 1.147 40 0 CDABMN Cc1nn(CC(=O)N[C@H]2CN3CCC2CC3)c(C)c1C ZINC000072397972 176395430 /nfs/dbraw/zinc/39/54/30/176395430.db2.gz PNLHQJACALIKDJ-AWEZNQCLSA-N 0 1 276.384 1.019 40 0 CDABMN CC(C)n1c(=O)n(CCN2CCCC2)c2cccnc21 ZINC000012220593 278121544 /nfs/dbraw/zinc/12/15/44/278121544.db2.gz BFELITQSWUEKDX-UHFFFAOYSA-N 0 1 274.368 1.875 40 0 CDABMN CN1OC2(CC1=O)CCN(Cc1ccncc1)CC2 ZINC001549167492 968051639 /nfs/dbraw/zinc/05/16/39/968051639.db2.gz PKOUOPTVTXKNCQ-UHFFFAOYSA-N 0 1 261.325 1.210 40 0 CDABMN O=C1C[C@H]2[C@@H](CCN2Cc2ccccn2)N1c1cncnc1 ZINC000096081350 185091026 /nfs/dbraw/zinc/09/10/26/185091026.db2.gz XJBGVXAKVUSHQZ-CABCVRRESA-N 0 1 295.346 1.251 40 0 CDABMN c1cc2n(n1)CC[C@H](COc1ncccn1)N(CC1CC1)C2 ZINC000585096918 342211896 /nfs/dbraw/zinc/21/18/96/342211896.db2.gz FNSBCWPPVVGCMB-OAHLLOKOSA-N 0 1 299.378 1.736 40 0 CDABMN OC[C@]1(Cc2ccccc2)CN(Cc2cnc[nH]2)CCO1 ZINC000585277710 342256398 /nfs/dbraw/zinc/25/63/98/342256398.db2.gz XEVINYREPBCRFW-INIZCTEOSA-N 0 1 287.363 1.216 40 0 CDABMN CS[C@@H](C)CNC(=O)[C@H]1NCCc2ccccc21 ZINC000136172400 362311309 /nfs/dbraw/zinc/31/13/09/362311309.db2.gz UMOVNOLSZYBACU-GWCFXTLKSA-N 0 1 264.394 1.741 40 0 CDABMN CN(C)c1ncc(NS(=O)(=O)c2ccccc2)cn1 ZINC000032175651 282322791 /nfs/dbraw/zinc/32/27/91/282322791.db2.gz IGOXRKRZLDRQLM-UHFFFAOYSA-N 0 1 278.337 1.343 40 0 CDABMN CC(=O)Nc1ccc2nc(SCC(N)=O)[nH]c2c1 ZINC000085397316 179049720 /nfs/dbraw/zinc/04/97/20/179049720.db2.gz SBHBJILAWDARRE-UHFFFAOYSA-N 0 1 264.310 1.099 40 0 CDABMN [NH3+][C@@H]1C(=O)[C@@H]2CCCC[C@@H]2C(=O)C1=C([O-])c1ccccc1 ZINC000001683892 355946863 /nfs/dbraw/zinc/94/68/63/355946863.db2.gz RLMCQGNTVUZGDZ-DGAVXFQQSA-N 0 1 285.343 1.771 40 0 CDABMN CCOc1cc(CCC(=O)Nc2nnc(CC)[nH]2)on1 ZINC000012146548 356288924 /nfs/dbraw/zinc/28/89/24/356288924.db2.gz ICKRFRVKLHIJSY-UHFFFAOYSA-N 0 1 279.300 1.325 40 0 CDABMN CCOc1cc(CCC(=O)Nc2nc(CC)n[nH]2)on1 ZINC000012146548 356288926 /nfs/dbraw/zinc/28/89/26/356288926.db2.gz ICKRFRVKLHIJSY-UHFFFAOYSA-N 0 1 279.300 1.325 40 0 CDABMN CCN1CCN(Cc2ccnc(-c3cccnc3)n2)CC1 ZINC000019528219 356490438 /nfs/dbraw/zinc/49/04/38/356490438.db2.gz PXLQPRKZKJTGPV-UHFFFAOYSA-N 0 1 283.379 1.676 40 0 CDABMN Cc1cc(C2=NN(CC(C)(C)O)C(=O)C2)ccc1F ZINC000634635178 356610876 /nfs/dbraw/zinc/61/08/76/356610876.db2.gz YBUSKMCEIDUANO-UHFFFAOYSA-N 0 1 264.300 1.841 40 0 CDABMN Cc1nnc(C[C@]23COC[C@H]2CN(Cc2ccoc2)C3)o1 ZINC000096215403 358721390 /nfs/dbraw/zinc/72/13/90/358721390.db2.gz CKNPJWUQCOSQGT-HIFRSBDPSA-N 0 1 289.335 1.662 40 0 CDABMN Cc1ccc(CN2CCO[C@@]3(C2)COCCN(C)C3)s1 ZINC000096229377 358724105 /nfs/dbraw/zinc/72/41/05/358724105.db2.gz VIWTYLKVIUDWKX-HNNXBMFYSA-N 0 1 296.436 1.590 40 0 CDABMN O=C([O-])[C@H]1CCCC[N@H+]1C1CN(Cc2ccccc2)C1 ZINC000026896618 359710323 /nfs/dbraw/zinc/71/03/23/359710323.db2.gz ZYRSKEWPLDJFGG-OAHLLOKOSA-N 0 1 274.364 1.810 40 0 CDABMN CC[C@H]1CCCC[N@H+]1Cc1nn(C)cc1C(=O)[O-] ZINC000575441609 365004791 /nfs/dbraw/zinc/00/47/91/365004791.db2.gz ZIMCSRSGVCTZGC-JTQLQIEISA-N 0 1 251.330 1.883 40 0 CDABMN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@H]2N)cc1 ZINC000218495928 372919081 /nfs/dbraw/zinc/91/90/81/372919081.db2.gz BDLRAUUMHXAQOZ-FRRDWIJNSA-N 0 1 253.367 1.477 40 0 CDABMN CNc1ncccc1CN1CCOC[C@@H]1c1[nH]ncc1C ZINC000257215927 190013571 /nfs/dbraw/zinc/01/35/71/190013571.db2.gz CSGXSJRCPDOLSA-CYBMUJFWSA-N 0 1 287.367 1.728 40 0 CDABMN Nc1cc(CC[C@@H]2CN(Cc3ccccn3)CCO2)ccn1 ZINC000257243077 190018434 /nfs/dbraw/zinc/01/84/34/190018434.db2.gz IFJSECAKJCJEHH-MRXNPFEDSA-N 0 1 298.390 1.892 40 0 CDABMN Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CNC2 ZINC000257243899 190018449 /nfs/dbraw/zinc/01/84/49/190018449.db2.gz IJAVBNNSILGHKO-JTQLQIEISA-N 0 1 274.299 1.385 40 0 CDABMN CCn1cc(CN2CCC3(CC2)OCCC[C@H]3O)cn1 ZINC000257308711 190031460 /nfs/dbraw/zinc/03/14/60/190031460.db2.gz TXUGBXYPAJNHNG-CQSZACIVSA-N 0 1 279.384 1.409 40 0 CDABMN O=c1c2c(nc3[n-]cnn31)CC[N@@H+](Cc1ccccc1)C2 ZINC000035314871 285380337 /nfs/dbraw/zinc/38/03/37/285380337.db2.gz QNRSGYCJHJZCRV-UHFFFAOYSA-N 0 1 281.319 1.388 40 0 CDABMN O=c1c2c(nc3[n-]cnn31)CC[N@H+](Cc1ccccc1)C2 ZINC000035314871 285380340 /nfs/dbraw/zinc/38/03/40/285380340.db2.gz QNRSGYCJHJZCRV-UHFFFAOYSA-N 0 1 281.319 1.388 40 0 CDABMN Cc1ccn(CCC(=O)N2CC[C@H](c3[nH]ncc3C)C2)n1 ZINC000072385644 176390687 /nfs/dbraw/zinc/39/06/87/176390687.db2.gz GSYWZARJBVGEBV-ZDUSSCGKSA-N 0 1 287.367 1.629 40 0 CDABMN CNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)NC(C)C ZINC000096112948 265329811 /nfs/dbraw/zinc/32/98/11/265329811.db2.gz UWFJCDUDKOWDNU-QWHCGFSZSA-N 0 1 283.416 1.136 40 0 biogenic,in-vitro CDABMN Cc1cc(N(C)C)nc(C2CN([C@H]3CCCC[C@@H]3O)C2)n1 ZINC000257269340 327130748 /nfs/dbraw/zinc/13/07/48/327130748.db2.gz MPOHUWMSQJCKNX-KBPBESRZSA-N 0 1 290.411 1.554 40 0 CDABMN Cn1cc(C(=O)[O-])c(C[N@@H+](C)C2CCCCC2)n1 ZINC000575441358 1159608539 /nfs/dbraw/zinc/60/85/39/1159608539.db2.gz GLGBELXEQQDPND-UHFFFAOYSA-N 0 1 251.330 1.883 40 0 CDABMN CN(C)[C@H]1COC[C@@H]1Oc1ncccc1C(F)(F)F ZINC000585655242 1160096724 /nfs/dbraw/zinc/09/67/24/1160096724.db2.gz YNUVPMRUSIGQQU-UWVGGRQHSA-N 0 1 276.258 1.808 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(C)o2)O1 ZINC000096057365 185077464 /nfs/dbraw/zinc/07/74/64/185077464.db2.gz JCTBJCNEXZHMHH-MCIONIFRSA-N 0 1 278.352 1.456 40 0 CDABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)o2)O1 ZINC000096057365 185077465 /nfs/dbraw/zinc/07/74/65/185077465.db2.gz JCTBJCNEXZHMHH-MCIONIFRSA-N 0 1 278.352 1.456 40 0 CDABMN c1nnc(N2CC[C@@H]3[C@@H]2CCN3Cc2ccccn2)s1 ZINC000096055865 185077520 /nfs/dbraw/zinc/07/75/20/185077520.db2.gz NFKFYSZRZJNWMS-OLZOCXBDSA-N 0 1 287.392 1.786 40 0 CDABMN CCOC[C@@H]1CCn2cncc2CN1Cc1cc(C)[nH]n1 ZINC000585097622 342211493 /nfs/dbraw/zinc/21/14/93/342211493.db2.gz OCMSEUZXEXCXAD-AWEZNQCLSA-N 0 1 289.383 1.726 40 0 CDABMN CC(C)N1Cc2cccn2C[C@@H](Oc2ncccn2)C1 ZINC000585112963 342213624 /nfs/dbraw/zinc/21/36/24/342213624.db2.gz XDQXLZWDOQMTBV-CQSZACIVSA-N 0 1 272.352 1.950 40 0 CDABMN CN(C)CC(=O)N1CC[C@H](O)[C@H](Cc2cccc(F)c2)C1 ZINC000585274890 342255910 /nfs/dbraw/zinc/25/59/10/342255910.db2.gz QWGCYZWXBUEPBV-HIFRSBDPSA-N 0 1 294.370 1.139 40 0 CDABMN Cc1ccccc1C[C@H]1CCN(C(=O)c2ccn[nH]2)C[C@@H]1O ZINC000585278663 342256818 /nfs/dbraw/zinc/25/68/18/342256818.db2.gz PYUFNMATTCNZNV-ZBFHGGJFSA-N 0 1 299.374 1.784 40 0 CDABMN Cc1nc(CNc2nccc(C(F)(F)F)n2)n[nH]1 ZINC000074258934 362052743 /nfs/dbraw/zinc/05/27/43/362052743.db2.gz OLSSPGLXGWOUEK-UHFFFAOYSA-N 0 1 258.207 1.534 40 0 CDABMN CC1=CN2C(=O)CC(=O)N=C2C(Br)=C1 ZINC000604220391 344868522 /nfs/dbraw/zinc/86/85/22/344868522.db2.gz MSMTVXPWEYVJPQ-UHFFFAOYSA-N 0 1 255.071 1.340 40 0 CDABMN COCCN1CCC[C@@H]1c1nc(C)ncc1CNC(C)=O ZINC000257235447 362579056 /nfs/dbraw/zinc/57/90/56/362579056.db2.gz GXWIPYVDZFYGFD-CQSZACIVSA-N 0 1 292.383 1.204 40 0 CDABMN Cn1ccc2c1CNCc1cn(Cc3cccnc3)nc1-2 ZINC000306141110 282722060 /nfs/dbraw/zinc/72/20/60/282722060.db2.gz VLNPVUXKPVFTKJ-UHFFFAOYSA-N 0 1 279.347 1.935 40 0 CDABMN CC(C)c1ccccc1OC[C@@H](O)CN1CCN(C)CC1 ZINC000022030738 356597982 /nfs/dbraw/zinc/59/79/82/356597982.db2.gz SVDQKJGGPAZMQT-HNNXBMFYSA-N 0 1 292.423 1.797 40 0 CDABMN COc1ccc(Cl)cc1S(=O)(=O)NCCN(C)C ZINC000033829651 356807799 /nfs/dbraw/zinc/80/77/99/356807799.db2.gz UONQEHJIHUUOJK-UHFFFAOYSA-N 0 1 292.788 1.189 40 0 CDABMN Cc1ccsc1C(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000027932513 357949395 /nfs/dbraw/zinc/94/93/95/357949395.db2.gz DFFZSMVMBMPKMY-LLVKDONJSA-N 0 1 250.367 1.977 40 0 CDABMN COc1cccc(CNC(=O)[C@H]2CCc3[nH]cnc3C2)c1 ZINC000220280000 358103985 /nfs/dbraw/zinc/10/39/85/358103985.db2.gz BJTBEUCGRZTPDG-LBPRGKRZSA-N 0 1 285.347 1.840 40 0 CDABMN Cc1ccc(NCc2cn3c(n2)CN(CC2CC2)CC3)nn1 ZINC000096197530 358716498 /nfs/dbraw/zinc/71/64/98/358716498.db2.gz FTSBKDDINLGMDA-UHFFFAOYSA-N 0 1 298.394 1.819 40 0 CDABMN CNC(=O)c1cccc(Nc2ncnc3[nH]c(C)nc32)c1 ZINC000041123958 359686438 /nfs/dbraw/zinc/68/64/38/359686438.db2.gz NSAPXSYCABZMFP-UHFFFAOYSA-N 0 1 282.307 1.765 40 0 CDABMN CC[N@@H+]1CC=C(c2noc(CCC(=O)[O-])n2)CC1 ZINC000049453728 363989243 /nfs/dbraw/zinc/98/92/43/363989243.db2.gz HUPLWAPFSVTALP-UHFFFAOYSA-N 0 1 251.286 1.196 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392318 372358779 /nfs/dbraw/zinc/35/87/79/372358779.db2.gz CMENBIYWCPCIQK-SECBINFHSA-N 0 1 258.318 1.012 40 0 CDABMN C[C@H]1CCCC[C@H]1C(=O)Nc1nn[nH]c1C(=O)NC1CC1 ZINC000333322479 205217647 /nfs/dbraw/zinc/21/76/47/205217647.db2.gz BEXKXDJERRRJAD-WCBMZHEXSA-N 0 1 291.355 1.462 40 0 CDABMN Cc1noc(CN2CCN(CCCCCF)CC2)n1 ZINC000225466526 374468900 /nfs/dbraw/zinc/46/89/00/374468900.db2.gz GNMNRQPENFIFRI-UHFFFAOYSA-N 0 1 270.352 1.635 40 0 CDABMN CC(C)OCCCNC(=O)[C@@H]1CCc2[nH]cnc2C1 ZINC000225508870 374581712 /nfs/dbraw/zinc/58/17/12/374581712.db2.gz VLHKVBXJNWFIKC-LLVKDONJSA-N 0 1 265.357 1.446 40 0 CDABMN COC[C@@H]1CCC[N@@H+](CC(=O)NCc2cccs2)C1 ZINC000079090931 374768780 /nfs/dbraw/zinc/76/87/80/374768780.db2.gz XNCWSQMXYLXBBQ-GFCCVEGCSA-N 0 1 282.409 1.723 40 0 CDABMN COC[C@@H]1CCCN(CC(=O)NCc2cccs2)C1 ZINC000079090931 374768789 /nfs/dbraw/zinc/76/87/89/374768789.db2.gz XNCWSQMXYLXBBQ-GFCCVEGCSA-N 0 1 282.409 1.723 40 0 CDABMN Cn1cc(CN2CCC(c3ccnc4ccnn43)CC2)cn1 ZINC000257231641 190016290 /nfs/dbraw/zinc/01/62/90/190016290.db2.gz GHPJPVSFMHFHOO-UHFFFAOYSA-N 0 1 296.378 1.842 40 0 CDABMN CN1CCCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1 ZINC000257250991 190019846 /nfs/dbraw/zinc/01/98/46/190019846.db2.gz JOWRMDFCZQMDBB-UHFFFAOYSA-N 0 1 285.351 1.045 40 0 CDABMN CN(C)C(=O)c1c[nH]nc1[C@H]1CCN(Cc2ccco2)C1 ZINC000257269718 190024101 /nfs/dbraw/zinc/02/41/01/190024101.db2.gz MRBYRVUNCKKYIP-NSHDSACASA-N 0 1 288.351 1.694 40 0 CDABMN CO[C@H]1CN(Cc2scnc2C)C[C@@]12CCCO2 ZINC000257272247 190024144 /nfs/dbraw/zinc/02/41/44/190024144.db2.gz NBPQOMWVNPHBMX-STQMWFEESA-N 0 1 268.382 1.831 40 0 CDABMN Cc1cc(C)n(CC(=O)N2CC[C@@H](c3[nH]ncc3C)C2)n1 ZINC000257275101 190024555 /nfs/dbraw/zinc/02/45/55/190024555.db2.gz NNXDUGYIQROITH-CYBMUJFWSA-N 0 1 287.367 1.548 40 0 CDABMN CCn1cc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257291813 190027748 /nfs/dbraw/zinc/02/77/48/190027748.db2.gz QISFCHDZJLDADW-KBPBESRZSA-N 0 1 265.357 1.019 40 0 CDABMN CN1CCC[C@@H](C(=O)c2cnn(-c3ccccc3)c2N)C1 ZINC000257298580 190029559 /nfs/dbraw/zinc/02/95/59/190029559.db2.gz RMIXBBJMKLLAAL-GFCCVEGCSA-N 0 1 284.363 1.979 40 0 CDABMN O=C([O-])COc1ccccc1C[NH2+]Cc1ccccn1 ZINC000062716852 256723553 /nfs/dbraw/zinc/72/35/53/256723553.db2.gz AVKXESOFLIPAMB-UHFFFAOYSA-N 0 1 272.304 1.835 40 0 CDABMN CC[C@@H]([C@@H](N)c1cccc(N)c1)S(=O)(=O)CC ZINC000096524949 390539595 /nfs/dbraw/zinc/53/95/95/390539595.db2.gz KHFGTRUQMISORT-RYUDHWBXSA-N 0 1 256.371 1.482 40 0 CDABMN COCC(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000069418292 390591103 /nfs/dbraw/zinc/59/11/03/390591103.db2.gz WWJVXVINKJWGRF-UHFFFAOYSA-N 0 1 263.341 1.023 40 0 CDABMN Cc1cc(C[C@@H](C)NC(=O)c2c(C)ccn2C)n[nH]1 ZINC000190189805 130071085 /nfs/dbraw/zinc/07/10/85/130071085.db2.gz XFHKGMANBSQBBF-SNVBAGLBSA-N 0 1 260.341 1.726 40 0 CDABMN Nc1cc(N)cc(-c2n[nH]c(-c3ccncc3)n2)c1 ZINC000040169631 174199858 /nfs/dbraw/zinc/19/98/58/174199858.db2.gz STSLFJMCMIKROQ-UHFFFAOYSA-N 0 1 252.281 1.698 40 0 CDABMN Nc1cc(N)cc(-c2nc(-c3ccncc3)n[nH]2)c1 ZINC000040169631 174199860 /nfs/dbraw/zinc/19/98/60/174199860.db2.gz STSLFJMCMIKROQ-UHFFFAOYSA-N 0 1 252.281 1.698 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)Cc2c(C)noc2C)C1 ZINC000072386167 176391107 /nfs/dbraw/zinc/39/11/07/176391107.db2.gz WJCALXUVUYGTCA-GFCCVEGCSA-N 0 1 288.351 1.882 40 0 CDABMN O[C@H]1COCCN(Cc2ccc(OC(F)(F)F)cc2)C1 ZINC000077266031 177247536 /nfs/dbraw/zinc/24/75/36/177247536.db2.gz VXSZDXJDPCJHER-LLVKDONJSA-N 0 1 291.269 1.778 40 0 biogenic,in-vitro CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cncnc1C ZINC000257301746 302329575 /nfs/dbraw/zinc/32/95/75/302329575.db2.gz RZULKEVZDDDDFZ-LBPRGKRZSA-N 0 1 287.323 1.030 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1cncs1 ZINC000257224372 302329610 /nfs/dbraw/zinc/32/96/10/302329610.db2.gz FBOBTGHXUWFFBU-NSHDSACASA-N 0 1 264.354 1.748 40 0 CDABMN CCCOC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031666621 535235925 /nfs/dbraw/zinc/23/59/25/535235925.db2.gz FFIKEKOQJUSGDE-MRXNPFEDSA-N 0 1 278.396 1.596 40 0 CDABMN CCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000096109500 185099573 /nfs/dbraw/zinc/09/95/73/185099573.db2.gz REMSGRMJYCWMBG-ZNMIVQPWSA-N 0 1 292.379 1.737 40 0 CDABMN Cn1cnc2c1C[C@H](CO)N(CCc1ccccc1)C2 ZINC000585094858 342211429 /nfs/dbraw/zinc/21/14/29/342211429.db2.gz QRUWRPSOPXYZEQ-CQSZACIVSA-N 0 1 271.364 1.382 40 0 CDABMN CCCc1cc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)n[nH]1 ZINC000585289208 342258747 /nfs/dbraw/zinc/25/87/47/342258747.db2.gz NWMWETYLMONJPV-HNNXBMFYSA-N 0 1 291.351 1.326 40 0 CDABMN CN1Cc2cncn2[C@H](C(=O)NCCc2cccs2)C1 ZINC000248146413 362153743 /nfs/dbraw/zinc/15/37/43/362153743.db2.gz RWSNTIHRLMNBIJ-ZDUSSCGKSA-N 0 1 290.392 1.290 40 0 CDABMN CN(C(=O)CN)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000079404150 356989201 /nfs/dbraw/zinc/98/92/01/356989201.db2.gz UAMBYWJSZMCXEZ-CQSZACIVSA-N 0 1 261.369 1.068 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392357 356989456 /nfs/dbraw/zinc/98/94/56/356989456.db2.gz NMWFVQUTTZRAPB-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN C[C@H](CNc1ncnc2[nH]cnc21)CC1(C)OCCO1 ZINC000075053710 366423524 /nfs/dbraw/zinc/42/35/24/366423524.db2.gz APNMPOQMLMKCGY-VIFPVBQESA-N 0 1 277.328 1.554 40 0 CDABMN C[C@@H](N)c1nnc2ccc(-c3ccc(F)cc3)nn21 ZINC000058021800 366459311 /nfs/dbraw/zinc/45/93/11/366459311.db2.gz GLSXSZSLXDXDIP-MRVPVSSYSA-N 0 1 257.272 1.950 40 0 CDABMN Cc1nnc(SCCNC(=O)COc2ccccc2)[nH]1 ZINC000222950756 359387354 /nfs/dbraw/zinc/38/73/54/359387354.db2.gz OAZITJAWBMTPKJ-UHFFFAOYSA-N 0 1 292.364 1.400 40 0 CDABMN Cc1cccc(NC(=O)NCCC2=CNC(=O)N[C@H]2O)c1 ZINC000225222152 359561271 /nfs/dbraw/zinc/56/12/71/359561271.db2.gz XVAUWLAISQQHBY-LBPRGKRZSA-N 0 1 290.323 1.226 40 0 CDABMN S=C(NC1CC1)N1CCN(C2CCSCC2)CC1 ZINC000225217094 359561562 /nfs/dbraw/zinc/56/15/62/359561562.db2.gz VMPUKIUJVXHUPT-UHFFFAOYSA-N 0 1 285.482 1.537 40 0 CDABMN COc1cc([C@H]2[NH2+]C[C@@H](C(=O)[O-])S2)cc(OC)c1OC ZINC000408977282 363775222 /nfs/dbraw/zinc/77/52/22/363775222.db2.gz HZBSKWWUKIUVQS-JQWIXIFHSA-N 0 1 299.348 1.501 40 0 CDABMN C[NH+]1CCN(C(=O)C[C@H](CC(=O)[O-])c2cccs2)CC1 ZINC000057625581 375545213 /nfs/dbraw/zinc/54/52/13/375545213.db2.gz CKFDEMIAYAPWNY-LLVKDONJSA-N 0 1 296.392 1.471 40 0 CDABMN COC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218004838 375776066 /nfs/dbraw/zinc/77/60/66/375776066.db2.gz XMBNVDRJNGNVCA-GHMZBOCLSA-N 0 1 275.757 1.230 40 0 CDABMN CO[C@H]1CCCOC12CCN(Cc1[nH]cnc1C)CC2 ZINC000257274357 190024983 /nfs/dbraw/zinc/02/49/83/190024983.db2.gz NKRBGCVMEJXAKW-AWEZNQCLSA-N 0 1 279.384 1.878 40 0 CDABMN CO[C@H]1CN(Cc2ccnc(C)n2)CC[C@@]12CCCO2 ZINC000257307637 190031567 /nfs/dbraw/zinc/03/15/67/190031567.db2.gz SZPQGJULJJVLQK-GJZGRUSLSA-N 0 1 277.368 1.555 40 0 CDABMN O=C([O-])[C@@H]1CS[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)N1 ZINC000033363611 390390038 /nfs/dbraw/zinc/39/00/38/390390038.db2.gz LPJZSUHQAKGWCC-DZGCQCFKSA-N 0 1 292.404 1.768 40 0 in-vitro CDABMN Cc1cnc(C(=O)N2CCNC[C@@H]2c2ccccc2)cn1 ZINC000257329168 390815590 /nfs/dbraw/zinc/81/55/90/390815590.db2.gz XITWOGMTRUXLEN-OAHLLOKOSA-N 0 1 282.347 1.572 40 0 CDABMN CCCC(=O)N1CC2(C1)C[C@H](COC)CCN2C ZINC000306144359 392105424 /nfs/dbraw/zinc/10/54/24/392105424.db2.gz ZDIZNCZAHFFXRN-GFCCVEGCSA-N 0 1 254.374 1.356 40 0 CDABMN COc1ccc(OC)c([C@H]2c3c(C)[nH]nc3C(=O)N2C)c1 ZINC000004909131 170039989 /nfs/dbraw/zinc/03/99/89/170039989.db2.gz QKGHJHKOVCRUDL-AWEZNQCLSA-N 0 1 287.319 1.910 40 0 CDABMN Cc1ccn([C@@H](C)[C@@H]2CCC[N@H+]2CCC(=O)[O-])n1 ZINC000012398715 170485075 /nfs/dbraw/zinc/48/50/75/170485075.db2.gz YONQYCSNGVJWJM-RYUDHWBXSA-N 0 1 251.330 1.692 40 0 CDABMN C[C@H]1C[N@H+](CCNc2ncccc2C(=O)[O-])[C@@H](C)CO1 ZINC000662884595 413654488 /nfs/dbraw/zinc/65/44/88/413654488.db2.gz WORWNBDWBPWOLA-QWRGUYRKSA-N 0 1 279.340 1.301 40 0 CDABMN C[C@H]1C[N@@H+](CCNc2ncccc2C(=O)[O-])[C@@H](C)CO1 ZINC000662884595 413654498 /nfs/dbraw/zinc/65/44/98/413654498.db2.gz WORWNBDWBPWOLA-QWRGUYRKSA-N 0 1 279.340 1.301 40 0 CDABMN Cc1ccc(NC(=O)CN2[C@@H]3CC[C@H]2CC(=O)NC3)cc1 ZINC000072373432 176384683 /nfs/dbraw/zinc/38/46/83/176384683.db2.gz ICJJBVIBSHZMQM-UONOGXRCSA-N 0 1 287.363 1.286 40 0 CDABMN OCCc1cc([C@@H]2CCCN2c2ncccn2)n[nH]1 ZINC000072380849 176386992 /nfs/dbraw/zinc/38/69/92/176386992.db2.gz POFHIVXIDSSQBY-LBPRGKRZSA-N 0 1 259.313 1.076 40 0 CDABMN O=C1N(Cc2cccnc2)C[C@H]2CN(C3CCC3)CCN12 ZINC000077266570 275021434 /nfs/dbraw/zinc/02/14/34/275021434.db2.gz WWIWYKCRTNSVKA-OAHLLOKOSA-N 0 1 286.379 1.556 40 0 biogenic,in-vitro CDABMN CCC[C@H](C(=O)Nc1n[nH]cc1Br)N(C)C ZINC000293981761 280583538 /nfs/dbraw/zinc/58/35/38/280583538.db2.gz RHZCLWCTJSFWDM-MRVPVSSYSA-N 0 1 289.177 1.841 40 0 CDABMN c1cc(CNCc2cnc(N3CCCC3)nc2)ccn1 ZINC000062717819 333176112 /nfs/dbraw/zinc/17/61/12/333176112.db2.gz KMPXQJCEMRRPHS-UHFFFAOYSA-N 0 1 269.352 1.762 40 0 CDABMN CCN1C(=O)N(Cc2ccc3cncn3c2)C(=O)C1(C)C ZINC000924925553 797848555 /nfs/dbraw/zinc/84/85/55/797848555.db2.gz HKJMCJZYJHXFMS-UHFFFAOYSA-N 0 1 286.335 1.897 40 0 CDABMN N[C@@H](c1nnc(-c2ccncc2)[nH]1)c1ccccc1 ZINC000095533377 185005766 /nfs/dbraw/zinc/00/57/66/185005766.db2.gz HKFWLNQIJQQJDH-GFCCVEGCSA-N 0 1 251.293 1.915 40 0 CDABMN c1nncn1[C@@H]1CO[C@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000096073844 185088174 /nfs/dbraw/zinc/08/81/74/185088174.db2.gz OIPNZFOHLDQELK-HOTGVXAUSA-N 0 1 299.378 1.669 40 0 CDABMN Cc1ccccc1NC(=O)CSc1nc(N)cc(N)n1 ZINC000000422479 361917300 /nfs/dbraw/zinc/91/73/00/361917300.db2.gz CAZWVDFPMSTGTH-UHFFFAOYSA-N 0 1 289.364 1.680 40 0 CDABMN CO[C@@H]1CC[N@@H+](CC(=O)[O-])C[C@H]1Cc1ccc(C)cc1 ZINC000585273317 342255826 /nfs/dbraw/zinc/25/58/26/342255826.db2.gz BXECOSQTUBCJIK-HUUCEWRRSA-N 0 1 277.364 1.959 40 0 CDABMN Cc1cccc(CN2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)N(C)C)n1 ZINC000107253834 186164906 /nfs/dbraw/zinc/16/49/06/186164906.db2.gz OIXPDWCZPFCLLC-WDNDVIMCSA-N 0 1 274.368 1.091 40 0 CDABMN C[C@H]1CN(C[C@H](O)COC2CCCCC2)C[C@H](C)O1 ZINC000035088694 355958081 /nfs/dbraw/zinc/95/80/81/355958081.db2.gz WRNHQEHAJUBKFK-IHRRRGAJSA-N 0 1 271.401 1.806 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C ZINC000079392352 356990125 /nfs/dbraw/zinc/99/01/25/356990125.db2.gz JZZWKIBXYXKMHD-WDEREUQCSA-N 0 1 286.372 1.839 40 0 CDABMN CC(C)NC(=S)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000055031984 357326919 /nfs/dbraw/zinc/32/69/19/357326919.db2.gz CNNXTXBAWYAONE-UHFFFAOYSA-N 0 1 293.440 1.528 40 0 CDABMN CN1C[C@H](CO)CC12CN(C(=O)C1=CCCCC1)C2 ZINC000585093828 358098676 /nfs/dbraw/zinc/09/86/76/358098676.db2.gz ICZOCYKNRLBKRF-GFCCVEGCSA-N 0 1 264.369 1.012 40 0 CDABMN Cn1cc(CN2CCC3(CC2)c2ccccc2NC3=O)cn1 ZINC000106802227 359009172 /nfs/dbraw/zinc/00/91/72/359009172.db2.gz JWMWRNFNLGFFQZ-UHFFFAOYSA-N 0 1 296.374 1.906 40 0 CDABMN CC(C)NC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000225486841 359594081 /nfs/dbraw/zinc/59/40/81/359594081.db2.gz ZYZAOLPGMGAVPY-UHFFFAOYSA-N 0 1 276.384 1.159 40 0 CDABMN Cn1ccc(CN2CCCNC(=O)[C@@H]2Cc2ccccc2)c1 ZINC000293537294 370677883 /nfs/dbraw/zinc/67/78/83/370677883.db2.gz CJNNHRQUGWEFTQ-KRWDZBQOSA-N 0 1 297.402 1.958 40 0 CDABMN O=C(NC[C@@H]1CCCO1)c1c[nH]c2ccccc2c1=O ZINC000000008877 361530110 /nfs/dbraw/zinc/53/01/10/361530110.db2.gz QRVAABUOQNSSAE-JTQLQIEISA-N 0 1 272.304 1.437 40 0 CDABMN O=C(NCCn1cccc1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225511929 374627074 /nfs/dbraw/zinc/62/70/74/374627074.db2.gz GVDWVWIFTYSJMN-LLVKDONJSA-N 0 1 258.325 1.133 40 0 CDABMN CC(C)C(=O)N[C@H]1CCN(Cc2ccncc2)CC[C@@H]1O ZINC000257213367 190013440 /nfs/dbraw/zinc/01/34/40/190013440.db2.gz CHGCYNUCQBKPNZ-GJZGRUSLSA-N 0 1 291.395 1.179 40 0 CDABMN COc1ccc([C@H]2CNCCN2C(=O)c2cccnc2)cc1 ZINC000257228868 190015900 /nfs/dbraw/zinc/01/59/00/190015900.db2.gz FVPHGKFTLYJUKF-MRXNPFEDSA-N 0 1 297.358 1.877 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000257240792 190018870 /nfs/dbraw/zinc/01/88/70/190018870.db2.gz HVFUUWHIYJAEMJ-GFCCVEGCSA-N 0 1 285.351 1.603 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000257259470 190021464 /nfs/dbraw/zinc/02/14/64/190021464.db2.gz KYNNHRPFHAQESF-LBPRGKRZSA-N 0 1 287.367 1.547 40 0 CDABMN Cc1nccc(CN2CCC[C@@H](c3cc[nH]n3)C2)n1 ZINC000257258578 190021702 /nfs/dbraw/zinc/02/17/02/190021702.db2.gz KUQHRENSRJSYQQ-GFCCVEGCSA-N 0 1 257.341 1.888 40 0 CDABMN C[N@@H+](CCO)Cc1ccc(-c2ccccc2C(=O)[O-])nc1 ZINC000257335570 190036663 /nfs/dbraw/zinc/03/66/63/190036663.db2.gz YKUASDFZBZXEFG-UHFFFAOYSA-N 0 1 286.331 1.871 40 0 CDABMN C[N@@H+](CC(=O)[O-])C[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393364 390421248 /nfs/dbraw/zinc/42/12/48/390421248.db2.gz LFCSFILASHJVNC-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393364 390421253 /nfs/dbraw/zinc/42/12/53/390421253.db2.gz LFCSFILASHJVNC-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN C[C@H]([C@H](N)c1ccc(Br)cc1)S(C)(=O)=O ZINC000096524764 390540012 /nfs/dbraw/zinc/54/00/12/390540012.db2.gz PHUSHTWAGLAZOI-XCBNKYQSSA-N 0 1 292.198 1.882 40 0 CDABMN COc1ccc(Br)cc1[C@H](CO)NCCO ZINC000072417677 391683674 /nfs/dbraw/zinc/68/36/74/391683674.db2.gz QPSUZWQOAJOSRS-JTQLQIEISA-N 0 1 290.157 1.073 40 0 CDABMN CC(C)CN1CCO[C@H](COC(=O)c2ccon2)C1 ZINC000077957559 177312865 /nfs/dbraw/zinc/31/28/65/177312865.db2.gz KSBGSSZZWSXUAU-NSHDSACASA-N 0 1 268.313 1.188 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)C1CCOCC1 ZINC000072364371 301033682 /nfs/dbraw/zinc/03/36/82/301033682.db2.gz JTUDORFFGLYOOH-LBPRGKRZSA-N 0 1 263.341 1.808 40 0 CDABMN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cccs3)C[C@H]2O1 ZINC000096058215 185079547 /nfs/dbraw/zinc/07/95/47/185079547.db2.gz HMJAUIJARCAHAA-CYZMBNFOSA-N 0 1 280.393 1.474 40 0 CDABMN O=C1C[C@H]2[C@H](CCN2Cc2ccco2)N1c1cncnc1 ZINC000096081347 185091655 /nfs/dbraw/zinc/09/16/55/185091655.db2.gz OHUPWUWRLUWPMV-KBPBESRZSA-N 0 1 284.319 1.449 40 0 CDABMN Cc1ncsc1CN1C[C@H](C(=O)N(C)C)[C@H]2OCC[C@H]21 ZINC000108535405 186221794 /nfs/dbraw/zinc/22/17/94/186221794.db2.gz VCVVKZFVXFHQJP-DMDPSCGWSA-N 0 1 295.408 1.129 40 0 CDABMN CCCNC(=O)C1(NCc2cncnc2)CCCCC1 ZINC000154528018 351299834 /nfs/dbraw/zinc/29/98/34/351299834.db2.gz NMZHVKXFEMAHBH-UHFFFAOYSA-N 0 1 276.384 1.795 40 0 CDABMN C[C@H](NC(=O)c1cnccn1)c1n[nH]c(-c2ccncc2)n1 ZINC000019458042 356486698 /nfs/dbraw/zinc/48/66/98/356486698.db2.gz POJCVHQUUNPIHC-VIFPVBQESA-N 0 1 295.306 1.148 40 0 CDABMN O=C([O-])C[N@@H+](Cc1ccc(Br)nc1)C1CC1 ZINC000079430912 356996149 /nfs/dbraw/zinc/99/61/49/356996149.db2.gz VFCJSQMHGPDKSV-UHFFFAOYSA-N 0 1 285.141 1.893 40 0 CDABMN COc1cccc(OC[C@@H]2CCCN(CC(N)=O)C2)c1 ZINC000072367775 357831030 /nfs/dbraw/zinc/83/10/30/357831030.db2.gz XRUUXZPYQSYPGH-GFCCVEGCSA-N 0 1 278.352 1.271 40 0 CDABMN CO[C@H]1CCN(Cc2ccc(C)o2)[C@H]2CCO[C@@H]21 ZINC000096219080 358722037 /nfs/dbraw/zinc/72/20/37/358722037.db2.gz UVDHSLAJOFDNTH-IHRRRGAJSA-N 0 1 251.326 1.966 40 0 CDABMN O=C1CCCN1CCN1CCC[C@@H]1c1cccnc1 ZINC000336800466 359863808 /nfs/dbraw/zinc/86/38/08/359863808.db2.gz MFOTWCKRJIMOQN-CQSZACIVSA-N 0 1 259.353 1.841 40 0 CDABMN C[C@@H](C(=O)[O-])[N@H+]1CCCN(Cc2ccc(F)cc2)CC1 ZINC000237484530 366965154 /nfs/dbraw/zinc/96/51/54/366965154.db2.gz JOUZZUXBZIFPPK-LBPRGKRZSA-N 0 1 280.343 1.807 40 0 CDABMN O=S(=O)(Nc1nsnc1Cl)c1ccccc1 ZINC000256053921 190005068 /nfs/dbraw/zinc/00/50/68/190005068.db2.gz UEAXWLKJKPKRNB-UHFFFAOYSA-N 0 1 275.742 1.992 40 0 CDABMN Cc1nn(C)cc1CNCc1cnn(CC(F)F)c1 ZINC000256053006 190004456 /nfs/dbraw/zinc/00/44/56/190004456.db2.gz PQERMDZCOWJPBG-UHFFFAOYSA-N 0 1 269.299 1.480 40 0 CDABMN CCn1cc(CN2CC[C@@]3(CCCO3)[C@@H](OC)C2)cn1 ZINC000257230030 190016383 /nfs/dbraw/zinc/01/63/83/190016383.db2.gz GAMAVXVPYJDYAO-GJZGRUSLSA-N 0 1 279.384 1.673 40 0 CDABMN Fc1ccccc1OCCc1cc([C@@H]2CNCCO2)[nH]n1 ZINC000257289948 190028049 /nfs/dbraw/zinc/02/80/49/190028049.db2.gz QAWMXMCHYAATJI-HNNXBMFYSA-N 0 1 291.326 1.831 40 0 CDABMN CCN1CCN([C@H](C)C(=O)N2CCC(C)CC2)CC1 ZINC000022585910 171393478 /nfs/dbraw/zinc/39/34/78/171393478.db2.gz NMJWELDJNLGLOA-CQSZACIVSA-N 0 1 267.417 1.271 40 0 CDABMN CCNC(=S)NC1CCN(Cc2ccccn2)CC1 ZINC000044222011 175154591 /nfs/dbraw/zinc/15/45/91/175154591.db2.gz PXLIALBCHMRXFL-UHFFFAOYSA-N 0 1 278.425 1.530 40 0 CDABMN COCc1cccc(S(=O)(=O)Nc2cccc(C)n2)c1 ZINC000072240298 176348132 /nfs/dbraw/zinc/34/81/32/176348132.db2.gz UVLWAYKFPLEISW-UHFFFAOYSA-N 0 1 292.360 1.759 40 0 CDABMN Cc1cc(CNC(=O)c2cc(C3CC3)nn2C)n[nH]1 ZINC000072389669 176393885 /nfs/dbraw/zinc/39/38/85/176393885.db2.gz RTLRAOCINOYIJK-UHFFFAOYSA-N 0 1 259.313 1.259 40 0 CDABMN O=C(C1CCOCC1)N1CCNC[C@H]1c1ccccc1 ZINC000257225762 295450923 /nfs/dbraw/zinc/45/09/23/295450923.db2.gz FHRVIHLXCKYZHD-HNNXBMFYSA-N 0 1 274.364 1.586 40 0 CDABMN C[C@@H]1N(C)C(=O)COC12CCN(Cc1ccco1)CC2 ZINC000096062219 185082909 /nfs/dbraw/zinc/08/29/09/185082909.db2.gz XFMPBJRLFLCFDH-LBPRGKRZSA-N 0 1 278.352 1.491 40 0 CDABMN NCc1nnc2ccc(-c3ccc(Cl)cc3)nn21 ZINC000058021811 365606915 /nfs/dbraw/zinc/60/69/15/365606915.db2.gz YHFXHNXUQFCBHN-UHFFFAOYSA-N 0 1 259.700 1.903 40 0 CDABMN CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(F)cc1 ZINC000096063939 185084346 /nfs/dbraw/zinc/08/43/46/185084346.db2.gz FHFKWOQIFGGNDT-QWHCGFSZSA-N 0 1 284.356 1.293 40 0 CDABMN COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@@H]2C ZINC000585096828 342211927 /nfs/dbraw/zinc/21/19/27/342211927.db2.gz DCFWCDXRPGUILM-SNVBAGLBSA-N 0 1 276.344 1.033 40 0 CDABMN O=C(NC1CCCC1)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257262462 362581055 /nfs/dbraw/zinc/58/10/55/362581055.db2.gz LLLWZMGVJFWRJH-HNNXBMFYSA-N 0 1 291.370 1.663 40 0 CDABMN C[C@@H]1CCc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2C1 ZINC000012146880 356288832 /nfs/dbraw/zinc/28/88/32/356288832.db2.gz IPZMEBHLTDWGEL-QMTHXVAHSA-N 0 1 288.395 1.359 40 0 CDABMN COC(=O)[C@@]1(C)C[C@@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@@H+]1C ZINC000034785163 356820200 /nfs/dbraw/zinc/82/02/00/356820200.db2.gz XMOABZRGKMLBAQ-TYNCELHUSA-N 0 1 295.310 1.835 40 0 CDABMN COC(=O)[C@@]1(C)C[C@@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@H+]1C ZINC000034785163 356820202 /nfs/dbraw/zinc/82/02/02/356820202.db2.gz XMOABZRGKMLBAQ-TYNCELHUSA-N 0 1 295.310 1.835 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392364 356988972 /nfs/dbraw/zinc/98/89/72/356988972.db2.gz JSFBFJDYQRCTQK-NSHDSACASA-N 0 1 286.372 1.650 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@H]1CCCN1C1CCOCC1 ZINC000072388588 357832061 /nfs/dbraw/zinc/83/20/61/357832061.db2.gz KGKAJONARRFWEI-GFCCVEGCSA-N 0 1 278.356 1.085 40 0 CDABMN Cc1ccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cc1 ZINC000096184485 358714085 /nfs/dbraw/zinc/71/40/85/358714085.db2.gz HUAVZSPQGNCAAU-CABCVRRESA-N 0 1 294.420 1.603 40 0 CDABMN Cc1cc(C)c(C[C@H](C(=O)[O-])[NH+]2CCOCC2)c(C)c1 ZINC000225151838 359552993 /nfs/dbraw/zinc/55/29/93/359552993.db2.gz CQUWFFCIFUJUPN-OAHLLOKOSA-N 0 1 277.364 1.940 40 0 CDABMN Cc1cc(CN(C)[C@H]2CCNC2=O)cc2cccnc12 ZINC000335323562 359908239 /nfs/dbraw/zinc/90/82/39/359908239.db2.gz GWEPEMGFFUEOOQ-AWEZNQCLSA-N 0 1 269.348 1.864 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392327 372359132 /nfs/dbraw/zinc/35/91/32/372359132.db2.gz YROISFFGKOBCGY-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1ccc(Cl)cc1 ZINC000218468390 372829472 /nfs/dbraw/zinc/82/94/72/372829472.db2.gz KVMCSSHMWXSLEN-AXFHLTTASA-N 0 1 259.758 1.568 40 0 CDABMN COCCCCN1CCN(C2=NCC(C)(C)S2)CC1 ZINC000081016980 374061307 /nfs/dbraw/zinc/06/13/07/374061307.db2.gz YDYUITSAKPMHJS-UHFFFAOYSA-N 0 1 285.457 1.912 40 0 CDABMN O=C([O-])C[N@H+](Cc1ccccc1)CC1CCOCC1 ZINC000225449937 374412801 /nfs/dbraw/zinc/41/28/01/374412801.db2.gz UGJWCRIUBTYKCT-UHFFFAOYSA-N 0 1 263.337 2.000 40 0 CDABMN C[NH+]1CCN(C(=O)C[C@@H](CC(=O)[O-])c2cccs2)CC1 ZINC000057625578 375545677 /nfs/dbraw/zinc/54/56/77/375545677.db2.gz CKFDEMIAYAPWNY-NSHDSACASA-N 0 1 296.392 1.471 40 0 CDABMN CC(C)Cn1ncnc1CN[C@H]1CCCCC[C@H]1C(N)=O ZINC000132848250 375612487 /nfs/dbraw/zinc/61/24/87/375612487.db2.gz AUSWCJCFQXZSEK-OLZOCXBDSA-N 0 1 293.415 1.458 40 0 CDABMN Cn1cc(CNCc2cnn(CC(F)(F)F)c2)cn1 ZINC000256050811 190003061 /nfs/dbraw/zinc/00/30/61/190003061.db2.gz GPGVJJPIODSGRI-UHFFFAOYSA-N 0 1 273.262 1.469 40 0 CDABMN CNc1cc([C@@H]2CCCN(C(=O)CN(C)C)C2)ccn1 ZINC000257206196 190011200 /nfs/dbraw/zinc/01/12/00/190011200.db2.gz BCGQIAXBMAVGFI-CYBMUJFWSA-N 0 1 276.384 1.391 40 0 CDABMN COc1ccc(-c2ccc3nnc([C@@H](C)N)n3n2)cc1 ZINC000217554654 375670757 /nfs/dbraw/zinc/67/07/57/375670757.db2.gz BPHBIHBUIOQBIA-SECBINFHSA-N 0 1 269.308 1.820 40 0 CDABMN CC(C)[N@H+]1C[C@@H](O)[C@H](Oc2ccc(C(=O)[O-])cc2)C1 ZINC000257234943 190017401 /nfs/dbraw/zinc/01/74/01/190017401.db2.gz GVRXIYWCGRXLCC-CHWSQXEVSA-N 0 1 265.309 1.217 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@H](Cc2cccc(F)c2)C1 ZINC000257241716 190018464 /nfs/dbraw/zinc/01/84/64/190018464.db2.gz HZHIFROGFCPVRQ-GFCCVEGCSA-N 0 1 267.300 1.401 40 0 CDABMN Cc1nc([C@@H]2CCN2C2CCOCC2)cc(N(C)C)n1 ZINC000072387473 390627980 /nfs/dbraw/zinc/62/79/80/390627980.db2.gz UADXGECFZCWCMF-AWEZNQCLSA-N 0 1 276.384 1.777 40 0 CDABMN C[N@@H+]1CCc2nc(-c3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000073667185 390641278 /nfs/dbraw/zinc/64/12/78/390641278.db2.gz KZNVUIRZEGKKJT-UHFFFAOYSA-N 0 1 259.284 1.564 40 0 CDABMN C[N@H+]1CCc2nc(-c3ccc(F)cc3)[n-]c(=O)c2C1 ZINC000073667185 390641282 /nfs/dbraw/zinc/64/12/82/390641282.db2.gz KZNVUIRZEGKKJT-UHFFFAOYSA-N 0 1 259.284 1.564 40 0 CDABMN CC[C@H]1CN(c2nc3[nH]ncc3c(=O)[nH]2)C[C@H](CC)O1 ZINC000333491302 391871039 /nfs/dbraw/zinc/87/10/39/391871039.db2.gz DKDXXYVHFFFWLY-IUCAKERBSA-N 0 1 277.328 1.452 40 0 CDABMN Cc1cc(=O)c2cc(F)cc(F)c2n1Cc1nn[nH]n1 ZINC000040175579 174201066 /nfs/dbraw/zinc/20/10/66/174201066.db2.gz UUFCLHNAEHAXPL-UHFFFAOYSA-N 0 1 277.234 1.150 40 0 CDABMN CC(C)(C)OC(=O)N1CCC(N2CCNC(=O)CC2)CC1 ZINC000030677731 277181061 /nfs/dbraw/zinc/18/10/61/277181061.db2.gz IBRBCYQKFAXUCD-UHFFFAOYSA-N 0 1 297.399 1.208 40 0 CDABMN Cc1cc(N(C)C)nc(C2CN([C@@H]3CCCC[C@@H]3O)C2)n1 ZINC000257269341 327130600 /nfs/dbraw/zinc/13/06/00/327130600.db2.gz MPOHUWMSQJCKNX-KGLIPLIRSA-N 0 1 290.411 1.554 40 0 CDABMN CN(C)[C@H]1COC[C@@H]1Oc1ncccc1Br ZINC000585654006 1160096848 /nfs/dbraw/zinc/09/68/48/1160096848.db2.gz BHZBUVSKYSLXFF-UWVGGRQHSA-N 0 1 287.157 1.552 40 0 CDABMN C[C@@H]1NC(=O)COC12CCN(Cc1ccco1)CC2 ZINC000096062189 185082755 /nfs/dbraw/zinc/08/27/55/185082755.db2.gz ABCBUBRQDPQLRR-NSHDSACASA-N 0 1 264.325 1.149 40 0 CDABMN CN(C)C(=O)c1n[nH]c2c1CN(Cc1ccncc1)CC2 ZINC000096066581 185083697 /nfs/dbraw/zinc/08/36/97/185083697.db2.gz MJGILVUIWWJGOG-UHFFFAOYSA-N 0 1 285.351 1.065 40 0 CDABMN CN1CC[C@@]12CCCN(C(=O)c1nnsc1C1CC1)C2 ZINC000585102036 342212330 /nfs/dbraw/zinc/21/23/30/342212330.db2.gz OHPHCGQPDRFYPP-CQSZACIVSA-N 0 1 292.408 1.726 40 0 CDABMN Cn1cc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC2)cn1 ZINC000503866630 362305662 /nfs/dbraw/zinc/30/56/62/362305662.db2.gz VCXNPBJOVDXFKZ-GJZGRUSLSA-N 0 1 288.395 1.395 40 0 CDABMN COC(=O)[C@H]1C[C@@]2(c3ccccc3NC2=O)N2CCC[C@H]12 ZINC000062716014 350409937 /nfs/dbraw/zinc/40/99/37/350409937.db2.gz GILNPVJKDQWNGY-WNMQOVRZSA-N 0 1 286.331 1.491 40 0 CDABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1N=C(C)OC1=O ZINC000018996297 356475117 /nfs/dbraw/zinc/47/51/17/356475117.db2.gz WVPXVMAXUAGYAT-YFBAIUBQSA-N 0 1 283.287 1.884 40 0 CDABMN Cc1ccn([C@H](C)[C@H]2CCC[N@H+]2CCC(=O)[O-])n1 ZINC000012398719 356681737 /nfs/dbraw/zinc/68/17/37/356681737.db2.gz YONQYCSNGVJWJM-VXGBXAGGSA-N 0 1 251.330 1.692 40 0 CDABMN CC(C)(C)OC(=O)N(C[C@@H]1CC[N@@H+](CC(=O)[O-])C1)C1CC1 ZINC000079410765 356992447 /nfs/dbraw/zinc/99/24/47/356992447.db2.gz IASDOXYUFXDXPM-LLVKDONJSA-N 0 1 298.383 1.792 40 0 CDABMN O=C(c1[nH]nc2c1CN(Cc1ccco1)C2)N1CCCC1 ZINC000096187511 358714918 /nfs/dbraw/zinc/71/49/18/358714918.db2.gz BRKLRDJRNGXCOY-UHFFFAOYSA-N 0 1 286.335 1.755 40 0 CDABMN O=C(NC1CC1)N1Cc2n[nH]c(COc3cccnc3)c2C1 ZINC000096260229 358729621 /nfs/dbraw/zinc/72/96/21/358729621.db2.gz ZMFPCXKGZLACEY-UHFFFAOYSA-N 0 1 299.334 1.571 40 0 CDABMN O=c1[nH]n(Cc2ccccc2)cc1Br ZINC000196415857 367297705 /nfs/dbraw/zinc/29/77/05/367297705.db2.gz QBRFYQQCBKJYLW-UHFFFAOYSA-N 0 1 253.099 1.987 40 0 CDABMN O=C(NCCOc1ccccc1)[C@H]1CCc2[nH]cnc2C1 ZINC000225511705 374626440 /nfs/dbraw/zinc/62/64/40/374626440.db2.gz BPHWTNSSJJDGBP-LBPRGKRZSA-N 0 1 285.347 1.710 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1cccnc1)C2 ZINC000225517945 374647633 /nfs/dbraw/zinc/64/76/33/374647633.db2.gz CJDMZUWCMSVMMK-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN Cn1cnc2c1[C@H](COCc1cccnc1)NCC2 ZINC000306131776 374969578 /nfs/dbraw/zinc/96/95/78/374969578.db2.gz KPJBMFXKTCPSQB-ZDUSSCGKSA-N 0 1 258.325 1.219 40 0 CDABMN O=C(Nc1cc(-c2ccccc2F)[nH]n1)[C@@H]1CNCCO1 ZINC000257197566 190010177 /nfs/dbraw/zinc/01/01/77/190010177.db2.gz CYELPCCMTPIIEQ-LBPRGKRZSA-N 0 1 290.298 1.143 40 0 CDABMN COc1ccc([C@@H]2CNCCN2C(=O)c2cccnc2)cc1 ZINC000257228867 190016086 /nfs/dbraw/zinc/01/60/86/190016086.db2.gz FVPHGKFTLYJUKF-INIZCTEOSA-N 0 1 297.358 1.877 40 0 CDABMN CO[C@H]1CCCOC12CCN(Cc1ccn(C)n1)CC2 ZINC000257219343 190014194 /nfs/dbraw/zinc/01/41/94/190014194.db2.gz DGLVGFOJNSDCMG-AWEZNQCLSA-N 0 1 279.384 1.580 40 0 CDABMN c1ccc(CN2CCOC[C@@H](Cc3cnccn3)C2)nc1 ZINC000257222508 190014344 /nfs/dbraw/zinc/01/43/44/190014344.db2.gz DTOAIWQWOWPMTP-AWEZNQCLSA-N 0 1 284.363 1.563 40 0 CDABMN CCc1nccn1CC(=O)N1CC[C@@H](c2[nH]ncc2C)C1 ZINC000257266611 190023045 /nfs/dbraw/zinc/02/30/45/190023045.db2.gz MDSFGPXXEPFYDP-GFCCVEGCSA-N 0 1 287.367 1.493 40 0 CDABMN CS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(Br)cc1 ZINC000218197499 375804735 /nfs/dbraw/zinc/80/47/35/375804735.db2.gz BCAYKDOSAQCOBW-GUBZILKMSA-N 0 1 290.182 1.287 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cc2c(C)n[nH]c2C)C1 ZINC000257330201 190035238 /nfs/dbraw/zinc/03/52/38/190035238.db2.gz XNIFPBPTEAELBG-LBPRGKRZSA-N 0 1 287.367 1.617 40 0 CDABMN CN1CCN(c2ncccc2[C@H]2CCCCN2C=O)CC1 ZINC000072216615 390622293 /nfs/dbraw/zinc/62/22/93/390622293.db2.gz MBUNPQVJQKXUBH-OAHLLOKOSA-N 0 1 288.395 1.517 40 0 CDABMN COCC[N@H+]1CC[C@@]2(C1)COCCN(Cc1ccoc1)C2 ZINC000096062295 390912326 /nfs/dbraw/zinc/91/23/26/390912326.db2.gz HPEQOGHBEDDPDD-INIZCTEOSA-N 0 1 294.395 1.450 40 0 CDABMN COCCN1CCCC[C@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257303606 391649925 /nfs/dbraw/zinc/64/99/25/391649925.db2.gz SHXNCWAKZUEIOK-LBPRGKRZSA-N 0 1 276.340 1.608 40 0 CDABMN COc1ccc(NC(=O)[C@@H]2CCc3[nH]cnc3C2)cn1 ZINC000225512799 393091437 /nfs/dbraw/zinc/09/14/37/393091437.db2.gz BVWMUWMCYJZXMJ-SECBINFHSA-N 0 1 272.308 1.557 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 ZINC000072385171 176389442 /nfs/dbraw/zinc/38/94/42/176389442.db2.gz WJBCSFLOLHMTAM-LBPRGKRZSA-N 0 1 291.376 1.896 40 0 CDABMN CCN1CCN(C)C2(CCN(Cc3ccco3)CC2)C1=O ZINC000096050038 185073858 /nfs/dbraw/zinc/07/38/58/185073858.db2.gz RHYDMBRFGDRKQL-UHFFFAOYSA-N 0 1 291.395 1.408 40 0 CDABMN Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3Cc2cccnc2)cn1 ZINC000096055743 185076232 /nfs/dbraw/zinc/07/62/32/185076232.db2.gz MKXKHSQQIHKGCQ-LSDHHAIUSA-N 0 1 297.362 1.195 40 0 CDABMN CCS(=O)(=O)c1cnc(-c2ccccc2)nc1O ZINC000096533111 342166185 /nfs/dbraw/zinc/16/61/85/342166185.db2.gz OMNIXDAJHJFDTB-UHFFFAOYSA-N 0 1 264.306 1.643 40 0 CDABMN CO[C@H]1CCC[N@@H+](CC(=O)[O-])[C@H]1Cc1ccc(F)cc1 ZINC000585269337 342254591 /nfs/dbraw/zinc/25/45/91/342254591.db2.gz PPBMGINCYLOOCS-KBPBESRZSA-N 0 1 281.327 1.932 40 0 CDABMN CO[C@]1(COc2ccc(F)cc2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585273740 342256055 /nfs/dbraw/zinc/25/60/55/342256055.db2.gz DRSSGKQKKMSAML-CQSZACIVSA-N 0 1 283.299 1.380 40 0 CDABMN CCOC(=O)c1cnc(-c2cccc(N)c2)nc1O ZINC000143133544 362162953 /nfs/dbraw/zinc/16/29/53/362162953.db2.gz YMCAHBBLTWQJEE-UHFFFAOYSA-N 0 1 259.265 1.608 40 0 CDABMN O[C@H]1COCCN(Cc2cnc3ccccc3c2)C1 ZINC000085435997 179062516 /nfs/dbraw/zinc/06/25/16/179062516.db2.gz PJOPXQVYNNKGMS-CQSZACIVSA-N 0 1 258.321 1.428 40 0 biogenic,in-vitro CDABMN O=C1NC[C@H]2CN(Cc3c[nH]c4ccccc34)CCN12 ZINC000085436138 179063170 /nfs/dbraw/zinc/06/31/70/179063170.db2.gz ZYDIQSCFAGGBMG-LBPRGKRZSA-N 0 1 270.336 1.377 40 0 biogenic,in-vitro CDABMN CC(C)NC(=O)C[C@H]1[C@H]2CN(Cc3cccnc3)C[C@@H]12 ZINC000107253884 186165042 /nfs/dbraw/zinc/16/50/42/186165042.db2.gz QQIAYVZGGXLQPR-QDMKHBRRSA-N 0 1 273.380 1.674 40 0 CDABMN OCCN(Cc1ccc(Br)nc1)C1CC1 ZINC000079421513 356996444 /nfs/dbraw/zinc/99/64/44/356996444.db2.gz LIJLTLNQSZOHEL-UHFFFAOYSA-N 0 1 271.158 1.801 40 0 CDABMN CCOC(=O)C1=C(O)CN(c2ccccc2OC)C1=O ZINC000217441122 357251197 /nfs/dbraw/zinc/25/11/97/357251197.db2.gz ZSWBPTWTVJXBSH-UHFFFAOYSA-N 0 1 277.276 1.417 40 0 CDABMN CC(=O)N[C@@H]1CCCC[C@H]1[N@H+](CC(=O)[O-])C(C)C ZINC000101670272 358641003 /nfs/dbraw/zinc/64/10/03/358641003.db2.gz MBLHSRDQXJMBKN-VXGBXAGGSA-N 0 1 256.346 1.229 40 0 CDABMN C[C@H]1Cc2c(CC3CC(=O)NC(=O)C3)n[nH]c2[C@H](C)C1 ZINC000004878433 291161522 /nfs/dbraw/zinc/16/15/22/291161522.db2.gz BBPDVBDSDKRQTF-RKDXNWHRSA-N 0 1 275.352 1.691 40 0 CDABMN COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccco1 ZINC000013556249 366482197 /nfs/dbraw/zinc/48/21/97/366482197.db2.gz RHPHIDDIYSRLDB-VIFPVBQESA-N 0 1 252.295 1.245 40 0 CDABMN CCCn1nc(C)cc1CNCc1cnn(C)c1C ZINC000256053854 190005081 /nfs/dbraw/zinc/00/50/81/190005081.db2.gz TXFXECDRLPFDQA-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN CCn1ncc(C)c1CNCc1cnn(CCF)c1 ZINC000256051584 190003575 /nfs/dbraw/zinc/00/35/75/190003575.db2.gz JTGNRIJMHJKQCX-UHFFFAOYSA-N 0 1 265.336 1.667 40 0 CDABMN CCCn1cc(CNCc2cn(C)nc2C)c(C)n1 ZINC000256051098 190003728 /nfs/dbraw/zinc/00/37/28/190003728.db2.gz HRYACMZFYWUTJX-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN Cc1nccc([C@@H]2CCCN(C(=O)CN3CCCC3)C2)n1 ZINC000257241598 190018279 /nfs/dbraw/zinc/01/82/79/190018279.db2.gz HYQNGXQCNHDNNR-CQSZACIVSA-N 0 1 288.395 1.587 40 0 CDABMN O=C(c1cccc(=O)[nH]1)N1CCNC[C@@H]1c1ccccc1 ZINC000257264336 190023238 /nfs/dbraw/zinc/02/32/38/190023238.db2.gz LTYLXQOIYNBSRD-CQSZACIVSA-N 0 1 283.331 1.574 40 0 CDABMN CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCCCN2)n1 ZINC000257274628 190024877 /nfs/dbraw/zinc/02/48/77/190024877.db2.gz NLXYJVHTTCTECM-CYBMUJFWSA-N 0 1 291.399 1.336 40 0 CDABMN O[C@@H]1CCCOC12CCN(Cc1ccncc1)CC2 ZINC000257306633 190030970 /nfs/dbraw/zinc/03/09/70/190030970.db2.gz SVCLQJMXHXNWNW-CQSZACIVSA-N 0 1 262.353 1.588 40 0 CDABMN CC[NH+]1CCN(c2c(N)cc(C(=O)[O-])cc2Cl)CC1 ZINC000070462679 377034575 /nfs/dbraw/zinc/03/45/75/377034575.db2.gz CXDROTYNOXOYIW-UHFFFAOYSA-N 0 1 283.759 1.762 40 0 CDABMN Cc1noc(CN[C@H]2CCN(C)[C@H]2c2ccccc2)n1 ZINC000289322245 197296409 /nfs/dbraw/zinc/29/64/09/197296409.db2.gz CMKVOLZXDOBFJK-ZFWWWQNUSA-N 0 1 272.352 1.913 40 0 CDABMN CN1CCN(c2ccc([C@@H]3CCCN3C=O)cn2)CC1 ZINC000072216509 390621332 /nfs/dbraw/zinc/62/13/32/390621332.db2.gz OVBNHXMLBCVHHO-AWEZNQCLSA-N 0 1 274.368 1.127 40 0 CDABMN Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C)CC1 ZINC000073769557 397937679 /nfs/dbraw/zinc/93/76/79/397937679.db2.gz KOGDBVKEXYLYSJ-UHFFFAOYSA-N 0 1 286.372 1.507 40 0 CDABMN COc1ccc([C@@H]2CNCCN2C(=O)c2ccncc2)cc1 ZINC000257204825 286363587 /nfs/dbraw/zinc/36/35/87/286363587.db2.gz AWLJOKQFIAQJJC-INIZCTEOSA-N 0 1 297.358 1.877 40 0 CDABMN C[C@@H]1CN(C(=S)Nc2ccccc2)[C@H](C)CN1CCO ZINC000035333362 172131707 /nfs/dbraw/zinc/13/17/07/172131707.db2.gz NXZQMQODJDGJBC-CHWSQXEVSA-N 0 1 293.436 1.770 40 0 CDABMN CCCCSC(=S)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040167660 174198958 /nfs/dbraw/zinc/19/89/58/174198958.db2.gz FUSXCPFOUFGNCI-JTQLQIEISA-N 0 1 281.468 1.971 40 0 CDABMN CNc1cncc(C2CCN(Cc3cnn(C)c3)CC2)n1 ZINC000072364257 176378846 /nfs/dbraw/zinc/37/88/46/176378846.db2.gz ZSJGFGDSJAXRQG-UHFFFAOYSA-N 0 1 286.383 1.631 40 0 CDABMN COC(CN1CCC(c2noc(C3CC3)n2)CC1)OC ZINC000225452754 261188356 /nfs/dbraw/zinc/18/83/56/261188356.db2.gz VKEZEXRSLBGQPC-UHFFFAOYSA-N 0 1 281.356 1.745 40 0 CDABMN COc1ncccc1CN1CCC[C@@]2(CCC(=O)N2C)C1 ZINC000096071166 278094932 /nfs/dbraw/zinc/09/49/32/278094932.db2.gz XDVMPORUBNVOPR-MRXNPFEDSA-N 0 1 289.379 1.677 40 0 CDABMN O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCN2CCCC[C@H]2C1 ZINC001547139903 974833871 /nfs/dbraw/zinc/83/38/71/974833871.db2.gz GSVVZNYQAGBDOE-XGUBFFRZSA-N 0 1 260.381 1.895 40 0 CDABMN C[C@H]([NH3+])c1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000095534668 185005946 /nfs/dbraw/zinc/00/59/46/185005946.db2.gz VLIWRUBZNZVIEG-YFKPBYRVSA-N 0 1 283.129 1.960 40 0 CDABMN COCCN1CC[C@H]2C[C@H](c3nnc(C4CC4)o3)O[C@@H]2C1 ZINC000096046073 185071685 /nfs/dbraw/zinc/07/16/85/185071685.db2.gz HJKBGYFPFYHPCC-YNEHKIRRSA-N 0 1 293.367 1.745 40 0 CDABMN COc1ccc(S(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1 ZINC000096063942 185084174 /nfs/dbraw/zinc/08/41/74/185084174.db2.gz IUSXSLVLNJEWAP-UONOGXRCSA-N 0 1 296.392 1.162 40 0 CDABMN Cn1cnc2c1C[C@@H](CO)N(CCc1ccccc1)C2 ZINC000585094857 342211349 /nfs/dbraw/zinc/21/13/49/342211349.db2.gz QRUWRPSOPXYZEQ-AWEZNQCLSA-N 0 1 271.364 1.382 40 0 CDABMN Cc1ccc(C[C@H]2CCN(C(=O)c3cnc[nH]3)C[C@H]2O)cc1 ZINC000585278471 342256908 /nfs/dbraw/zinc/25/69/08/342256908.db2.gz FABRKWBFQXCUDS-GDBMZVCRSA-N 0 1 299.374 1.784 40 0 CDABMN Cc1ccccc1C[C@H]1CC[N@@H+](CC(=O)[O-])C[C@@H]1O ZINC000585278230 342256925 /nfs/dbraw/zinc/25/69/25/342256925.db2.gz NVFLHVUIGYXBOU-KGLIPLIRSA-N 0 1 263.337 1.305 40 0 CDABMN Cc1nnc(C(=O)N2CCC(c3cnc[nH]3)CC2)s1 ZINC000329778019 362050293 /nfs/dbraw/zinc/05/02/93/362050293.db2.gz KWILUXBHTPGJKL-UHFFFAOYSA-N 0 1 277.353 1.589 40 0 CDABMN CC[C@@H]1CN(c2nc3[nH]ncc3c(=O)[nH]2)C[C@H](CC)O1 ZINC000333491299 362999561 /nfs/dbraw/zinc/99/95/61/362999561.db2.gz DKDXXYVHFFFWLY-DTORHVGOSA-N 0 1 277.328 1.452 40 0 CDABMN C[C@@H]1CCC[C@H]1OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000035093050 355958035 /nfs/dbraw/zinc/95/80/35/355958035.db2.gz NOPQVBCPBSUPGR-UXXRCYHCSA-N 0 1 271.401 1.662 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H](N(Cc2ccccc2)C2CC2)C1 ZINC000079416217 356994803 /nfs/dbraw/zinc/99/48/03/356994803.db2.gz DIXKVSFGLDDRKO-HNNXBMFYSA-N 0 1 274.364 1.810 40 0 CDABMN O=C([O-])CN1CC[C@H]([N@H+](Cc2ccccc2)C2CC2)C1 ZINC000079416217 356994806 /nfs/dbraw/zinc/99/48/06/356994806.db2.gz DIXKVSFGLDDRKO-HNNXBMFYSA-N 0 1 274.364 1.810 40 0 CDABMN O=C([O-])CN1CC[C@H]([N@@H+](Cc2ccccc2)C2CC2)C1 ZINC000079416217 356994810 /nfs/dbraw/zinc/99/48/10/356994810.db2.gz DIXKVSFGLDDRKO-HNNXBMFYSA-N 0 1 274.364 1.810 40 0 CDABMN CCSC[C@H](C)N(C)Cc1cc(=O)c(O)co1 ZINC000072903193 358744731 /nfs/dbraw/zinc/74/47/31/358744731.db2.gz VOCFJMGBAAGQSY-VIFPVBQESA-N 0 1 257.355 1.919 40 0 CDABMN CN(C)c1[nH+]cc(/C=C/c2ncc(C(=O)[O-])s2)n1C ZINC000436473214 361518555 /nfs/dbraw/zinc/51/85/55/361518555.db2.gz DGJYUPACGYSCGK-SNAWJCMRSA-N 0 1 278.337 1.811 40 0 CDABMN Cc1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)[nH]1 ZINC000004385306 364802727 /nfs/dbraw/zinc/80/27/27/364802727.db2.gz JBMJTMWZCDUBPT-IVZWLZJFSA-N 0 1 266.370 1.510 40 0 CDABMN Cc1n[nH]c(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000004385306 364802731 /nfs/dbraw/zinc/80/27/31/364802731.db2.gz JBMJTMWZCDUBPT-IVZWLZJFSA-N 0 1 266.370 1.510 40 0 CDABMN Cc1cc(S(=O)(=O)N[C@H](C)c2nnc[nH]2)sc1C ZINC000272199484 365127652 /nfs/dbraw/zinc/12/76/52/365127652.db2.gz XMZIQDTVSCLKMC-SSDOTTSWSA-N 0 1 286.382 1.523 40 0 CDABMN O=C([O-])COc1ccccc1C[N@@H+]1C[C@@H]2C[C@@H](O)C[C@@H]2C1 ZINC000257217482 190014202 /nfs/dbraw/zinc/01/42/02/190014202.db2.gz CZDYFHFSGXXBEH-WDNDVIMCSA-N 0 1 291.347 1.353 40 0 CDABMN Cc1c[nH]c([C@H]2CN(CC3CCOCC3)CCO2)n1 ZINC000257248471 190020027 /nfs/dbraw/zinc/02/00/27/190020027.db2.gz JDUQLRVLVRGEAP-CYBMUJFWSA-N 0 1 265.357 1.518 40 0 CDABMN CNc1ncccc1CN1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257293649 190028845 /nfs/dbraw/zinc/02/88/45/190028845.db2.gz QQOALPYGMUWFLD-HZPDHXFCSA-N 0 1 299.374 1.747 40 0 CDABMN N=C1NC(=O)[C@H](CNc2ccc(Cl)cc2)S1 ZINC000005569871 170115090 /nfs/dbraw/zinc/11/50/90/170115090.db2.gz VCGJDNWULOKWKP-QMMMGPOBSA-N 0 1 255.730 1.918 40 0 CDABMN O=S(=O)(NCCc1cnc[nH]1)c1ccc(Cl)cc1 ZINC000006161208 170179892 /nfs/dbraw/zinc/17/98/92/170179892.db2.gz XQTBHDJGZPXLJF-UHFFFAOYSA-N 0 1 285.756 1.584 40 0 CDABMN O=C(Nc1cnc2nc[nH]n2c1=O)c1ccc(Cl)cc1 ZINC000014291655 170631408 /nfs/dbraw/zinc/63/14/08/170631408.db2.gz KOKLPWAPNSKASL-UHFFFAOYSA-N 0 1 289.682 1.323 40 0 CDABMN COCC(=O)N1CCC[C@@](C)(c2[nH]ncc2C)C1 ZINC000072388701 176393431 /nfs/dbraw/zinc/39/34/31/176393431.db2.gz TYLMMGYAPNRLBW-CYBMUJFWSA-N 0 1 251.330 1.245 40 0 CDABMN CCN1CCCC[C@H]1C(=O)NCc1cccc(C)n1 ZINC000078499308 177347791 /nfs/dbraw/zinc/34/77/91/177347791.db2.gz NYUAANDMCCVBGP-AWEZNQCLSA-N 0 1 261.369 1.881 40 0 CDABMN CC(=O)N[C@H]1CC[C@H]([N@H+](CC(=O)[O-])C(C)C)CC1 ZINC000242437493 278181693 /nfs/dbraw/zinc/18/16/93/278181693.db2.gz CDBTZPWRQPDNBR-HAQNSBGRSA-N 0 1 256.346 1.229 40 0 CDABMN CC(C)(C)OC(=O)N1CCC([N@@H+](CC(=O)[O-])C2CC2)CC1 ZINC000079392412 278382025 /nfs/dbraw/zinc/38/20/25/278382025.db2.gz YFBQCOQMRYYSEM-UHFFFAOYSA-N 0 1 298.383 1.935 40 0 CDABMN CCN(CC)c1nc2n[nH]c(N)c2c2c1CN(C)CC2 ZINC000005398228 279170070 /nfs/dbraw/zinc/17/00/70/279170070.db2.gz CUQDUGXAOLVZFQ-UHFFFAOYSA-N 0 1 274.372 1.374 40 0 CDABMN COc1ccc([C@H]2CNCCN2C(=O)c2ccncc2)cc1 ZINC000257204826 295250351 /nfs/dbraw/zinc/25/03/51/295250351.db2.gz AWLJOKQFIAQJJC-MRXNPFEDSA-N 0 1 297.358 1.877 40 0 CDABMN CN(C)[C@@H]1COC[C@@H]1Oc1ncccc1C(F)(F)F ZINC000585655244 1160096227 /nfs/dbraw/zinc/09/62/27/1160096227.db2.gz YNUVPMRUSIGQQU-ZJUUUORDSA-N 0 1 276.258 1.808 40 0 CDABMN C[C@@H]1CCN([C@H](C(N)=O)c2ccccc2)C[C@H]1n1ccnc1 ZINC000247354605 524522924 /nfs/dbraw/zinc/52/29/24/524522924.db2.gz HDCYVZHEHHPOQK-BMFZPTHFSA-N 0 1 298.390 1.993 40 0 CDABMN Cn1cc(CN2CCC[C@]3(CCCC(=O)N3)C2)cn1 ZINC000096049935 185073874 /nfs/dbraw/zinc/07/38/74/185073874.db2.gz XNGSTYWOWPDLJA-CQSZACIVSA-N 0 1 262.357 1.055 40 0 CDABMN COCC(=O)N1CCn2c(CN(C)C(C)C)cnc2[C@@H]1C ZINC000096062001 185082391 /nfs/dbraw/zinc/08/23/91/185082391.db2.gz DMNVKMAQEWZQSV-LBPRGKRZSA-N 0 1 294.399 1.273 40 0 CDABMN C[C@@H]1c2ncc(CCOc3ccccn3)n2CCN1C ZINC000585098673 342212011 /nfs/dbraw/zinc/21/20/11/342212011.db2.gz WQIKAYXVELYTRR-GFCCVEGCSA-N 0 1 272.352 1.906 40 0 CDABMN CC(C)N1Cc2ncn(C)c2[C@H](C(=O)NCC2CCC2)C1 ZINC000248063310 362148585 /nfs/dbraw/zinc/14/85/85/362148585.db2.gz VHFNGSWRUVBBAZ-CYBMUJFWSA-N 0 1 290.411 1.644 40 0 CDABMN CC(C)(C)OC(=O)[C@@H]([NH3+])Cc1ccc(CC(=O)[O-])cc1 ZINC000204928183 350023688 /nfs/dbraw/zinc/02/36/88/350023688.db2.gz SMALXADJFIGVRY-LBPRGKRZSA-N 0 1 279.336 1.525 40 0 CDABMN Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1C ZINC000001683532 355946904 /nfs/dbraw/zinc/94/69/04/355946904.db2.gz OPYDAKQSRXYIRH-UHFFFAOYSA-N 0 1 292.364 1.785 40 0 CDABMN CCOC(=O)c1ccc(N(CCC(=O)CN)C(C)=O)cc1 ZINC000001699611 355948085 /nfs/dbraw/zinc/94/80/85/355948085.db2.gz QSYYDQFPLVSASP-UHFFFAOYSA-N 0 1 292.335 1.134 40 0 CDABMN C[C@@H](NC(=O)c1cnccn1)c1n[nH]c(-c2ccncc2)n1 ZINC000019458040 356487032 /nfs/dbraw/zinc/48/70/32/356487032.db2.gz POJCVHQUUNPIHC-SECBINFHSA-N 0 1 295.306 1.148 40 0 CDABMN CSCC[C@@H]([NH3+])c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019573939 356492594 /nfs/dbraw/zinc/49/25/94/356492594.db2.gz YRSJSLQNZROEJX-SNVBAGLBSA-N 0 1 276.365 1.585 40 0 CDABMN Cc1nc([C@@H]2CCN(Cc3cccnc3)C2)ncc1C(N)=O ZINC000019759119 356499902 /nfs/dbraw/zinc/49/99/02/356499902.db2.gz RTNYELRJKUAZNL-CYBMUJFWSA-N 0 1 297.362 1.268 40 0 CDABMN CC(C)[N@H+](CC(=O)[O-])C[C@@H]1COc2ccccc2O1 ZINC000037995273 356872677 /nfs/dbraw/zinc/87/26/77/356872677.db2.gz IVFRPLLKGVRZML-LLVKDONJSA-N 0 1 265.309 1.621 40 0 CDABMN CC(C)c1n[nH]c(NC(=O)CCCNC(=O)C2CC2)n1 ZINC000060297441 356971717 /nfs/dbraw/zinc/97/17/17/356971717.db2.gz BBMSUIXTDIUYLW-UHFFFAOYSA-N 0 1 279.344 1.173 40 0 CDABMN CC(C)c1nc(NC(=O)CCCNC(=O)C2CC2)n[nH]1 ZINC000060297441 356971720 /nfs/dbraw/zinc/97/17/20/356971720.db2.gz BBMSUIXTDIUYLW-UHFFFAOYSA-N 0 1 279.344 1.173 40 0 CDABMN CN(C[C@H]1CCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410454 356992707 /nfs/dbraw/zinc/99/27/07/356992707.db2.gz MQCBVWFBDGPRJQ-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN CN(Cc1ccccc1)C[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000079416035 356995328 /nfs/dbraw/zinc/99/53/28/356995328.db2.gz OTXLUJPDRDTOLU-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN CN(Cc1ccccc1)C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079416035 356995330 /nfs/dbraw/zinc/99/53/30/356995330.db2.gz OTXLUJPDRDTOLU-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN O=C([O-])C[N@@H+](Cc1cccc2c1OCCO2)C1CC1 ZINC000079421500 356996097 /nfs/dbraw/zinc/99/60/97/356996097.db2.gz CMYGTLJUPHSBRM-UHFFFAOYSA-N 0 1 263.293 1.507 40 0 CDABMN C[N@@H+](CC(=O)[O-])Cc1ccc(Br)nc1 ZINC000079425261 356996211 /nfs/dbraw/zinc/99/62/11/356996211.db2.gz AGCHWLIKPAHOGQ-UHFFFAOYSA-N 0 1 259.103 1.361 40 0 CDABMN COc1ccc(-n2nc3[nH]c(C)c(C)c(O)c-3c2=O)cc1 ZINC000017009430 357619870 /nfs/dbraw/zinc/61/98/70/357619870.db2.gz XUHYLKQZEAHGIQ-UHFFFAOYSA-N 0 1 285.303 1.633 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1ccc(Cl)cc1 ZINC000218468465 372828909 /nfs/dbraw/zinc/82/89/09/372828909.db2.gz KVMCSSHMWXSLEN-HBNTYKKESA-N 0 1 259.758 1.568 40 0 CDABMN O=C([C@H]1CCc2[nH]cnc2C1)N(CCO)Cc1ccccc1 ZINC000225508399 374580856 /nfs/dbraw/zinc/58/08/56/374580856.db2.gz HVEAUNBEEFAFLY-AWEZNQCLSA-N 0 1 299.374 1.536 40 0 CDABMN Cc1ccncc1NC(=O)[C@@H]1CCc2[nH]cnc2C1 ZINC000225512319 374628814 /nfs/dbraw/zinc/62/88/14/374628814.db2.gz NBALRIHVKPXJBH-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN Cc1nn(C)cc1CNCc1ccnn1CCF ZINC000256054008 190004737 /nfs/dbraw/zinc/00/47/37/190004737.db2.gz UPGJPWKLFUXIMZ-UHFFFAOYSA-N 0 1 251.309 1.184 40 0 CDABMN Cc1c(CNCc2ccnn2CC(F)(F)F)cnn1C ZINC000256051714 190003600 /nfs/dbraw/zinc/00/36/00/190003600.db2.gz KHNWJZZCBZLSHI-UHFFFAOYSA-N 0 1 287.289 1.777 40 0 CDABMN CC(=O)N1CC[C@@H](c2[nH]ncc2-c2ccnc(N)c2)C1 ZINC000257234264 190017243 /nfs/dbraw/zinc/01/72/43/190017243.db2.gz GSVDUZSHINURBE-LLVKDONJSA-N 0 1 271.324 1.390 40 0 CDABMN CC(=O)NCc1cc([C@H]2CCCN2Cc2cnc[nH]2)ccn1 ZINC000257242313 190018810 /nfs/dbraw/zinc/01/88/10/190018810.db2.gz IBWUGKFNSMRFLD-MRXNPFEDSA-N 0 1 299.378 1.778 40 0 CDABMN COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1c1cnc[nH]1 ZINC000242688621 376063451 /nfs/dbraw/zinc/06/34/51/376063451.db2.gz VUYIUYOXVUMQSM-SDBXPKJASA-N 0 1 281.312 1.334 40 0 CDABMN CC(C)Cc1cc(CC2(NC3CCOCC3)COC2)no1 ZINC000067898228 377286629 /nfs/dbraw/zinc/28/66/29/377286629.db2.gz LFEKIOXWLSVZAU-UHFFFAOYSA-N 0 1 294.395 1.953 40 0 biogenic,in-vitro CDABMN Cc1noc(CN[C@H]2CCN(C)[C@@H]2c2ccccc2)n1 ZINC000289322239 197296312 /nfs/dbraw/zinc/29/63/12/197296312.db2.gz CMKVOLZXDOBFJK-DZGCQCFKSA-N 0 1 272.352 1.913 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2ccccc2N)n1 ZINC000085385978 390639269 /nfs/dbraw/zinc/63/92/69/390639269.db2.gz CAHRGGFZNAUKCK-UHFFFAOYSA-N 0 1 262.269 1.143 40 0 CDABMN O=c1ccn(Cc2nn[nH]n2)c2ccc(C(F)(F)F)cc12 ZINC000040175543 174200741 /nfs/dbraw/zinc/20/07/41/174200741.db2.gz AARFXMYVTPNWNZ-UHFFFAOYSA-N 0 1 295.224 1.582 40 0 CDABMN COC[C@@H](O)CN[C@H](C)c1nc2ccccc2n1C ZINC000071269713 274045651 /nfs/dbraw/zinc/04/56/51/274045651.db2.gz COOAHGPBGVYKLJ-MNOVXSKESA-N 0 1 263.341 1.231 40 0 CDABMN CN(C)[C@@H]1CN(C(=O)c2ccncc2F)[C@@H]2CCCO[C@H]12 ZINC000097954368 230388739 /nfs/dbraw/zinc/38/87/39/230388739.db2.gz PRYXZQRRKILORC-MCIONIFRSA-N 0 1 293.342 1.154 40 0 CDABMN Cc1nnc(SCCNC(=O)c2ccc(F)cc2F)[nH]1 ZINC000222965450 398222584 /nfs/dbraw/zinc/22/25/84/398222584.db2.gz ORGQRCVNJGCVAI-UHFFFAOYSA-N 0 1 298.318 1.913 40 0 CDABMN Cc1nc(COC[C@@H]2CNCc3ncn(C)c32)cs1 ZINC000096045036 185071576 /nfs/dbraw/zinc/07/15/76/185071576.db2.gz SHSWROMNAXNXKD-JTQLQIEISA-N 0 1 278.381 1.589 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccco2)C1 ZINC000096057643 185077250 /nfs/dbraw/zinc/07/72/50/185077250.db2.gz FLUIUXOYFFBYNC-CYZMBNFOSA-N 0 1 264.325 1.005 40 0 CDABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccco2)C1 ZINC000096057643 185077251 /nfs/dbraw/zinc/07/72/51/185077251.db2.gz FLUIUXOYFFBYNC-CYZMBNFOSA-N 0 1 264.325 1.005 40 0 CDABMN CN(C)Cc1[nH]nc2c1CCN(C(=O)C1CC=CC1)C2 ZINC000096084096 185091835 /nfs/dbraw/zinc/09/18/35/185091835.db2.gz YCLQTJJJCRLBDP-UHFFFAOYSA-N 0 1 274.368 1.322 40 0 CDABMN Nc1cc(CC[C@H]2CN(c3ncccn3)CCO2)ccn1 ZINC000257324006 362585748 /nfs/dbraw/zinc/58/57/48/362585748.db2.gz WMTUWUNTHJUXNF-ZDUSSCGKSA-N 0 1 285.351 1.292 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2ccc(F)cc2)n1 ZINC000085385743 179046459 /nfs/dbraw/zinc/04/64/59/179046459.db2.gz PGXNRZMWKVEAHJ-UHFFFAOYSA-N 0 1 265.244 1.700 40 0 CDABMN CCc1c(C)nn2cn[n+](Cc3ccc(C)cc3)c2c1[O-] ZINC000408731144 356135320 /nfs/dbraw/zinc/13/53/20/356135320.db2.gz XYVLGXGUAMGCCG-UHFFFAOYSA-O 0 1 283.355 1.538 40 0 CDABMN C[C@H]([C@H](C(=O)[O-])N1CCCCC1)[NH+]1CCCCC1 ZINC000019366265 356482755 /nfs/dbraw/zinc/48/27/55/356482755.db2.gz TYOYGBAMBMYYDQ-CHWSQXEVSA-N 0 1 254.374 1.800 40 0 CDABMN C[C@H]([C@@H](C(=O)[O-])N1CCCCC1)[NH+]1CCCCC1 ZINC000019366263 356483278 /nfs/dbraw/zinc/48/32/78/356483278.db2.gz TYOYGBAMBMYYDQ-OLZOCXBDSA-N 0 1 254.374 1.800 40 0 CDABMN Cc1ccn([C@@H](C)[C@H]2CCC[N@H+]2CCC(=O)[O-])n1 ZINC000012398718 356681705 /nfs/dbraw/zinc/68/17/05/356681705.db2.gz YONQYCSNGVJWJM-NWDGAFQWSA-N 0 1 251.330 1.692 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410479 356992020 /nfs/dbraw/zinc/99/20/20/356992020.db2.gz FWVPOXCUEDGPON-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN CCOC[C@@H]1Cn2nccc2CN(C[C@H]2CCOC2)C1 ZINC000107210545 359017601 /nfs/dbraw/zinc/01/76/01/359017601.db2.gz ZJXQTGUVMVTQJR-KGLIPLIRSA-N 0 1 279.384 1.388 40 0 CDABMN CCCN1C[C@@H]2[C@H](C1)Oc1ccccc1C(=O)N2C ZINC000514289875 360122371 /nfs/dbraw/zinc/12/23/71/360122371.db2.gz PPWBJRKLBIJTLZ-OCCSQVGLSA-N 0 1 260.337 1.614 40 0 biogenic,in-vitro CDABMN COc1ccc(Cl)c2c(=O)ccn(Cc3nn[nH]n3)c12 ZINC000064874744 374241103 /nfs/dbraw/zinc/24/11/03/374241103.db2.gz PYKODABQGLCAGF-UHFFFAOYSA-N 0 1 291.698 1.225 40 0 CDABMN CNc1cc([C@H]2CCCN2Cc2cnc[nH]2)nc(C)n1 ZINC000257209264 190012576 /nfs/dbraw/zinc/01/25/76/190012576.db2.gz BPRFQXRIHDHUOP-CYBMUJFWSA-N 0 1 272.356 1.887 40 0 CDABMN C[C@]1(C(=O)NC2(c3ccccc3)CCCC2)CNCCO1 ZINC000257234474 190017092 /nfs/dbraw/zinc/01/70/92/190017092.db2.gz GTQMFXQYYNJYNL-MRXNPFEDSA-N 0 1 288.391 1.951 40 0 CDABMN Cc1cncc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 ZINC000257235103 190017193 /nfs/dbraw/zinc/01/71/93/190017193.db2.gz GWLFRIYDCLFRFI-GJZGRUSLSA-N 0 1 262.353 1.506 40 0 CDABMN O[C@@H]1CN(Cc2cnc[nH]2)C[C@H]1Oc1ccccc1 ZINC000257267124 190022910 /nfs/dbraw/zinc/02/29/10/190022910.db2.gz MGAZDXJUWNFGQL-ZIAGYGMSSA-N 0 1 259.309 1.034 40 0 CDABMN CCN(CCO)Cc1ccnc([C@H]2CCCOC2)n1 ZINC000257268319 190023822 /nfs/dbraw/zinc/02/38/22/190023822.db2.gz MLDBJWYUFGVONA-LBPRGKRZSA-N 0 1 265.357 1.185 40 0 CDABMN CN1CCN(Cc2ncc[nH]2)C[C@@H]1c1ccccc1 ZINC000257299166 190029824 /nfs/dbraw/zinc/02/98/24/190029824.db2.gz ROZDFTDOJQTONL-CQSZACIVSA-N 0 1 256.353 1.898 40 0 CDABMN COC(=O)c1cc(Br)c(O)cc1OC ZINC000039951724 174176267 /nfs/dbraw/zinc/17/62/67/174176267.db2.gz ZKQGADBVWHJVCD-UHFFFAOYSA-N 0 1 261.071 1.950 40 0 CDABMN COC(=O)[C@@H]1C[C@]2(c3ccccc3NC2=O)N2CCC[C@@H]12 ZINC000216298064 262154460 /nfs/dbraw/zinc/15/44/60/262154460.db2.gz GILNPVJKDQWNGY-AKWBHNSASA-N 0 1 286.331 1.491 40 0 CDABMN C[C@@H]1OC(=O)[C@H]2[C@@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O ZINC000020111855 279038952 /nfs/dbraw/zinc/03/89/52/279038952.db2.gz MPEJFJFZVUSBET-JLGPQHSXSA-N 0 1 273.332 1.281 40 0 CDABMN CCOC(=O)C1(N)CC(COCc2ccccc2)C1 ZINC000258190536 1181371906 /nfs/dbraw/zinc/37/19/06/1181371906.db2.gz CHSCSXLMFNHJOY-UHFFFAOYSA-N 0 1 263.337 1.874 40 0 CDABMN CCO[C@H]1CSC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000575404640 342451741 /nfs/dbraw/zinc/45/17/41/342451741.db2.gz SRHFNGSUUCKHIL-SECBINFHSA-N 0 1 267.354 1.146 40 0 CDABMN COCCN1CCO[C@@H]2[C@@H](OCc3cccnc3)CC[C@@H]21 ZINC000096041374 185069369 /nfs/dbraw/zinc/06/93/69/185069369.db2.gz KQIHHUURAFJDGW-JYJNAYRXSA-N 0 1 292.379 1.476 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2cccs2)C1 ZINC000096057597 185077928 /nfs/dbraw/zinc/07/79/28/185077928.db2.gz KGHDYBJUGZNMBG-IACUBPJLSA-N 0 1 294.420 1.816 40 0 CDABMN Cn1nc(Cn2cccc2)c2c1CN(C1CCOCC1)C2 ZINC000096084478 185091998 /nfs/dbraw/zinc/09/19/98/185091998.db2.gz MZTWCCBMMDHXLV-UHFFFAOYSA-N 0 1 286.379 1.765 40 0 CDABMN c1ccc(CN2CCOC[C@H](Cc3cnccn3)C2)nc1 ZINC000257222509 362577664 /nfs/dbraw/zinc/57/76/64/362577664.db2.gz DTOAIWQWOWPMTP-CQSZACIVSA-N 0 1 284.363 1.563 40 0 CDABMN Cc1ccn(CCNC(=O)c2[nH]nc3c2CCCCC3)n1 ZINC000012146566 356289218 /nfs/dbraw/zinc/28/92/18/356289218.db2.gz IQELXHQDQSTEGP-UHFFFAOYSA-N 0 1 287.367 1.614 40 0 CDABMN CCOC(CNc1ncnc2[nH]cnc21)OCC ZINC000016758150 356446644 /nfs/dbraw/zinc/44/66/44/356446644.db2.gz CXQUYSLTGXXIQE-UHFFFAOYSA-N 0 1 251.290 1.164 40 0 CDABMN CC(C)[N@@H+](CC(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392389 356989414 /nfs/dbraw/zinc/98/94/14/356989414.db2.gz BQADZAVXDSWVQQ-NSHDSACASA-N 0 1 286.372 1.791 40 0 CDABMN CN1C[C@@H](CO)CC12CN(C(=O)c1cc(F)cc(F)c1)C2 ZINC000585093948 358098882 /nfs/dbraw/zinc/09/88/82/358098882.db2.gz RRDQIZTZQICJOY-JTQLQIEISA-N 0 1 296.317 1.103 40 0 CDABMN CCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1 ZINC000096186045 358713897 /nfs/dbraw/zinc/71/38/97/358713897.db2.gz NVZAXVJMILWMPO-KKUMJFAQSA-N 0 1 279.384 1.579 40 0 CDABMN CCOC[C@H]1Cn2nccc2CN(C[C@@H]2CCOC2)C1 ZINC000096188951 358715055 /nfs/dbraw/zinc/71/50/55/358715055.db2.gz ZJXQTGUVMVTQJR-UONOGXRCSA-N 0 1 279.384 1.388 40 0 CDABMN CCN(CC)Cc1cn2c(n1)CN(CCOC)CC2 ZINC000096197193 358716231 /nfs/dbraw/zinc/71/62/31/358716231.db2.gz CDAQJUBUCQWHFU-UHFFFAOYSA-N 0 1 266.389 1.187 40 0 CDABMN CNC(=O)C[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2O1 ZINC000096216638 358720836 /nfs/dbraw/zinc/72/08/36/358720836.db2.gz VEPMSCMRZFMQMO-NWANDNLSSA-N 0 1 292.354 1.551 40 0 CDABMN CO[C@@H]1CO[C@]2(CCN(Cc3cccc(C)n3)C2)C1 ZINC000096218362 358722060 /nfs/dbraw/zinc/72/20/60/358722060.db2.gz FRKPEGTYIDCTHY-LSDHHAIUSA-N 0 1 262.353 1.770 40 0 CDABMN O=c1[nH]cnc(NC2CCCC2)c1Br ZINC000165167034 364851852 /nfs/dbraw/zinc/85/18/52/364851852.db2.gz LNHKKQNDFYQFTG-UHFFFAOYSA-N 0 1 258.119 1.887 40 0 CDABMN O=C([O-])C[N@@H+](C[C@@H]1COc2ccccc2O1)C1CC1 ZINC000037598468 367279764 /nfs/dbraw/zinc/27/97/64/367279764.db2.gz AEEQAIPXQCOMRL-LLVKDONJSA-N 0 1 263.293 1.375 40 0 CDABMN COc1ccc(CCNC(=O)[C@@H]2CCc3[nH]cnc3C2)cc1 ZINC000225509701 374581181 /nfs/dbraw/zinc/58/11/81/374581181.db2.gz PUEOCQOZBPJIHZ-CYBMUJFWSA-N 0 1 299.374 1.882 40 0 CDABMN CCCn1cc(CNCc2cnn(CCF)c2)cn1 ZINC000256051249 190003649 /nfs/dbraw/zinc/00/36/49/190003649.db2.gz IJYPZVJQOFBEOC-UHFFFAOYSA-N 0 1 265.336 1.749 40 0 CDABMN Cc1c(CNCc2cnn(CC(F)F)c2C)cnn1C ZINC000256052560 190004486 /nfs/dbraw/zinc/00/44/86/190004486.db2.gz NVGBTSNMEVOKOG-UHFFFAOYSA-N 0 1 283.326 1.788 40 0 CDABMN N[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218041405 375780302 /nfs/dbraw/zinc/78/03/02/375780302.db2.gz QSGXPGZAIDUJBB-ILXRZTDVSA-N 0 1 273.357 1.954 40 0 CDABMN CC(=O)N1CCN(Cc2cnc[nH]2)[C@@H](c2ccccc2)C1 ZINC000257256112 190021254 /nfs/dbraw/zinc/02/12/54/190021254.db2.gz KKDMAESWSVMCTF-MRXNPFEDSA-N 0 1 284.363 1.815 40 0 CDABMN CCc1nc(C)c(CN2C[C@H](OC)[C@]3(CCCO3)C2)[nH]1 ZINC000257274196 190024804 /nfs/dbraw/zinc/02/48/04/190024804.db2.gz NJYFXJSXADMSIG-ZFWWWQNUSA-N 0 1 279.384 1.660 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cc1cccs1 ZINC000257308547 190030987 /nfs/dbraw/zinc/03/09/87/190030987.db2.gz TXDXJFRZDUIVJM-LBPRGKRZSA-N 0 1 291.376 1.922 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cnn3cccnc23)C1 ZINC000257337523 190036687 /nfs/dbraw/zinc/03/66/87/190036687.db2.gz YTEBFQJJPYRFRR-LLVKDONJSA-N 0 1 296.334 1.391 40 0 CDABMN Cc1cc(C[C@H]2COCCN(Cc3cnc[nH]3)C2)ncn1 ZINC000257341749 190037125 /nfs/dbraw/zinc/03/71/25/190037125.db2.gz ZLVCGYCYUCQPNX-CYBMUJFWSA-N 0 1 287.367 1.199 40 0 CDABMN Cc1noc(CN[C@@H]2CCN(C)[C@@H]2c2ccccc2)n1 ZINC000289322243 197296941 /nfs/dbraw/zinc/29/69/41/197296941.db2.gz CMKVOLZXDOBFJK-UKRRQHHQSA-N 0 1 272.352 1.913 40 0 CDABMN NCc1nnc2ccc(-c3nc(C4CC4)no3)cn21 ZINC000096516526 390534802 /nfs/dbraw/zinc/53/48/02/390534802.db2.gz PEQIXZDOBSZQIH-UHFFFAOYSA-N 0 1 256.269 1.115 40 0 CDABMN CCN1CCN([C@H](C)C(=O)Nc2ncc(C)s2)CC1 ZINC000019527889 391324418 /nfs/dbraw/zinc/32/44/18/391324418.db2.gz OTCSBMDIVGIYBH-LLVKDONJSA-N 0 1 282.413 1.416 40 0 CDABMN CCN1CCN(c2ccc(-n3cccc3)cc2C(N)=O)CC1 ZINC000226279606 393193325 /nfs/dbraw/zinc/19/33/25/393193325.db2.gz AILYMWJZWDUQIQ-UHFFFAOYSA-N 0 1 298.390 1.718 40 0 CDABMN C[N@H+]1CCCC[C@]1(CCCc1cnccn1)C(=O)[O-] ZINC000072344228 176372663 /nfs/dbraw/zinc/37/26/63/176372663.db2.gz PVJRCQIEUWSCBK-AWEZNQCLSA-N 0 1 263.341 1.738 40 0 CDABMN CNC(=O)CCc1cc(C)nc([C@H]2CCCCN2)n1 ZINC000072363377 176377633 /nfs/dbraw/zinc/37/76/33/176377633.db2.gz RZSCDMZFYIIRDY-GFCCVEGCSA-N 0 1 262.357 1.278 40 0 CDABMN N[C@H](c1nnc(-c2ccncc2)[nH]1)c1ccccc1 ZINC000095533376 185005770 /nfs/dbraw/zinc/00/57/70/185005770.db2.gz HKFWLNQIJQQJDH-LBPRGKRZSA-N 0 1 251.293 1.915 40 0 CDABMN CCC(CC)C(=O)N1CC[C@]2(CCN2CCOC)C1 ZINC000096075963 282149358 /nfs/dbraw/zinc/14/93/58/282149358.db2.gz SYDFNILOEUIRQG-HNNXBMFYSA-N 0 1 268.401 1.746 40 0 CDABMN CCOC[C@H]1CCN(C)C2(CN(C(=O)N3CCCC3)C2)C1 ZINC000585103050 342212656 /nfs/dbraw/zinc/21/26/56/342212656.db2.gz ONSQJUZVBCNTRW-AWEZNQCLSA-N 0 1 295.427 1.635 40 0 CDABMN O=C(NOCc1cccnc1)N1CCN(CC2CC2)CC1 ZINC000167124472 342343949 /nfs/dbraw/zinc/34/39/49/342343949.db2.gz USPBNPOHJDYUMU-UHFFFAOYSA-N 0 1 290.367 1.250 40 0 CDABMN C[C@H]1CCC[C@H](OCC(=O)NCCc2nc[nH]n2)C1 ZINC000081763565 362213993 /nfs/dbraw/zinc/21/39/93/362213993.db2.gz YTQVYQZENSRDIV-QWRGUYRKSA-N 0 1 266.345 1.059 40 0 CDABMN CSCC[C@H]([NH3+])c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019573942 356492682 /nfs/dbraw/zinc/49/26/82/356492682.db2.gz YRSJSLQNZROEJX-JTQLQIEISA-N 0 1 276.365 1.585 40 0 CDABMN CCSC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031938374 356772698 /nfs/dbraw/zinc/77/26/98/356772698.db2.gz BOCVAMIFXKDSOZ-OAHLLOKOSA-N 0 1 280.437 1.923 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@@H]1CCCN1Cc1ccccc1 ZINC000079393349 356989420 /nfs/dbraw/zinc/98/94/20/356989420.db2.gz WNHTYLVYOLZDMF-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CN(CC(=O)[O-])C[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000079393349 356989423 /nfs/dbraw/zinc/98/94/23/356989423.db2.gz WNHTYLVYOLZDMF-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CN(CC(=O)[O-])C[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000079393349 356989425 /nfs/dbraw/zinc/98/94/25/356989425.db2.gz WNHTYLVYOLZDMF-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CN(C[C@H]1CCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404140 356990007 /nfs/dbraw/zinc/99/00/07/356990007.db2.gz QHFGUARBQAPOPI-CQSZACIVSA-N 0 1 261.369 1.068 40 0 CDABMN CCS(=O)(=O)N1CCCC[C@H]1c1[nH]ncc1C ZINC000072383267 357832173 /nfs/dbraw/zinc/83/21/73/357832173.db2.gz SMXGKRWDXFNJOI-JTQLQIEISA-N 0 1 257.359 1.595 40 0 CDABMN O=C(c1cnc[nH]1)N1CCOc2ccc(F)cc2C1 ZINC000335764832 357986010 /nfs/dbraw/zinc/98/60/10/357986010.db2.gz YKRVTGKCCJJAKL-UHFFFAOYSA-N 0 1 261.256 1.584 40 0 CDABMN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1ccccc1 ZINC000096184484 358714026 /nfs/dbraw/zinc/71/40/26/358714026.db2.gz RDNXXGZPRAESEZ-KGLIPLIRSA-N 0 1 280.393 1.295 40 0 CDABMN c1c(CN2CCCC2)nc2n1CCN(Cc1ccncc1)C2 ZINC000096197220 358716458 /nfs/dbraw/zinc/71/64/58/358716458.db2.gz KFWPLOUUGOOEAF-UHFFFAOYSA-N 0 1 297.406 1.890 40 0 CDABMN CCCNC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000225439348 359589840 /nfs/dbraw/zinc/58/98/40/359589840.db2.gz XEYAFQLKUXVSRI-UHFFFAOYSA-N 0 1 276.384 1.160 40 0 CDABMN Cc1c[nH]cc(C(=O)N[C@H]2CCCc3cn[nH]c32)c1=O ZINC000331778106 204150366 /nfs/dbraw/zinc/15/03/66/204150366.db2.gz FNQLNUPHNVWZSO-NSHDSACASA-N 0 1 272.308 1.214 40 0 CDABMN CC(C)(C)OC(=O)N[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410407 372358839 /nfs/dbraw/zinc/35/88/39/372358839.db2.gz XLJZVODYVORIOT-SECBINFHSA-N 0 1 258.318 1.060 40 0 CDABMN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@H]1CCc2nc[nH]c2C1 ZINC000333380616 205272316 /nfs/dbraw/zinc/27/23/16/205272316.db2.gz BCHUXALUUFKZDD-RHYQMDGZSA-N 0 1 259.353 1.819 40 0 CDABMN C[C@@H](Cc1ccccc1)CN1CCO[C@H](C(N)=O)C1 ZINC000132263920 375430031 /nfs/dbraw/zinc/43/00/31/375430031.db2.gz AWVJPKFHLGAVTO-JSGCOSHPSA-N 0 1 262.353 1.051 40 0 CDABMN CCn1cc(CNCc2ccnn2CCF)c(C)n1 ZINC000256054293 190005611 /nfs/dbraw/zinc/00/56/11/190005611.db2.gz VTCYOMFBLPYCDZ-UHFFFAOYSA-N 0 1 265.336 1.667 40 0 CDABMN Cc1ccnc([C@@H]2CCN(Cc3cnc(N(C)C)nc3)C2)n1 ZINC000257266618 190023163 /nfs/dbraw/zinc/02/31/63/190023163.db2.gz MDSSHVGJYIIBEI-CQSZACIVSA-N 0 1 298.394 1.631 40 0 CDABMN O=C(c1ccn[nH]1)N1CCC(COc2ccccn2)CC1 ZINC000073965696 379247917 /nfs/dbraw/zinc/24/79/17/379247917.db2.gz XJWSLLDQWSJCKO-UHFFFAOYSA-N 0 1 286.335 1.736 40 0 CDABMN COc1ccc([C@H]2c3c(C)[nH]nc3C(=O)N2C)cc1OC ZINC000004909109 286380812 /nfs/dbraw/zinc/38/08/12/286380812.db2.gz XTNAKILWJLLZME-AWEZNQCLSA-N 0 1 287.319 1.910 40 0 CDABMN S=C1N=NC(Cc2ccc3c(c2)OCCO3)O1 ZINC000009286951 170370083 /nfs/dbraw/zinc/37/00/83/170370083.db2.gz DRDFKIHMVUALLT-UHFFFAOYSA-N 0 1 250.279 1.720 40 0 CDABMN CCN1CCN(CC(=O)NCc2ccc(F)cc2)CC1 ZINC000022585860 171393408 /nfs/dbraw/zinc/39/34/08/171393408.db2.gz DCQPDLBMUZTWCS-UHFFFAOYSA-N 0 1 279.359 1.079 40 0 CDABMN CCCNC(=O)c1cc(C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072369325 176384276 /nfs/dbraw/zinc/38/42/76/176384276.db2.gz UDGWTYGZXKYUIM-GFCCVEGCSA-N 0 1 276.384 1.734 40 0 CDABMN Cc1nc(NC2CCOCC2)cc([C@H]2CNCCO2)n1 ZINC000072386970 176392501 /nfs/dbraw/zinc/39/25/01/176392501.db2.gz ZGQFXJFQNDFPPN-CYBMUJFWSA-N 0 1 278.356 1.037 40 0 CDABMN CC(=O)N[C@H]1CC[C@H]([N@H+](CC(=O)[O-])C(C)C)CC1 ZINC000100177693 278148954 /nfs/dbraw/zinc/14/89/54/278148954.db2.gz CDBTZPWRQPDNBR-TXEJJXNPSA-N 0 1 256.346 1.229 40 0 CDABMN c1cc2n(n1)CC[C@@H](COc1cnccn1)N(CC1CC1)C2 ZINC000585098166 342211735 /nfs/dbraw/zinc/21/17/35/342211735.db2.gz VLJOFWMKEWSZPS-HNNXBMFYSA-N 0 1 299.378 1.736 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)CC(C)C)C2)C1 ZINC000585103515 342212687 /nfs/dbraw/zinc/21/26/87/342212687.db2.gz XKCGQSMDFNEAQW-CQSZACIVSA-N 0 1 282.428 1.992 40 0 CDABMN CN(C)CC(=O)N1CC[C@@H](O)[C@H](Cc2cccc(F)c2)C1 ZINC000585274891 342256001 /nfs/dbraw/zinc/25/60/01/342256001.db2.gz QWGCYZWXBUEPBV-UKRRQHHQSA-N 0 1 294.370 1.139 40 0 CDABMN CNC(=O)C[C@@]1(COC)CCCN1Cc1ncccc1F ZINC000585276771 342256351 /nfs/dbraw/zinc/25/63/51/342256351.db2.gz IOWDUQKENUIWSW-OAHLLOKOSA-N 0 1 295.358 1.338 40 0 CDABMN CN(C)Cc1cncc2c1CCN(C(=O)c1ccnnc1)C2 ZINC000248082544 362148848 /nfs/dbraw/zinc/14/88/48/362148848.db2.gz CYOXSIROAZXTKW-UHFFFAOYSA-N 0 1 297.362 1.132 40 0 CDABMN COC(=O)[C@H]1CCCCC[C@H]1NCc1nncn1C ZINC000162451354 342436854 /nfs/dbraw/zinc/43/68/54/342436854.db2.gz NOPBUMJJSUYNKX-WDEREUQCSA-N 0 1 266.345 1.027 40 0 CDABMN CC(C)Cn1nccc1[C@@H]1CCC[N@@H+]1CC(=O)[O-] ZINC000012397317 356680725 /nfs/dbraw/zinc/68/07/25/356680725.db2.gz FELJHWZHNWPRCK-NSHDSACASA-N 0 1 251.330 1.761 40 0 CDABMN CC(C)Cn1nccc1[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000012397317 356680727 /nfs/dbraw/zinc/68/07/27/356680727.db2.gz FELJHWZHNWPRCK-NSHDSACASA-N 0 1 251.330 1.761 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392354 356989866 /nfs/dbraw/zinc/98/98/66/356989866.db2.gz NMWFVQUTTZRAPB-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN CC(=O)N(C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1)C(C)C ZINC000079418324 356995151 /nfs/dbraw/zinc/99/51/51/356995151.db2.gz WJCVTWZGEZAKCD-GFCCVEGCSA-N 0 1 256.346 1.040 40 0 CDABMN C[C@@H]1CN(C(=O)c2ccccc2Br)CCN1 ZINC000062672187 357478684 /nfs/dbraw/zinc/47/86/84/357478684.db2.gz MMZVEHNATUEDIQ-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN C[C@@H]1CN(C(=O)c2ccc(Br)cc2)CCN1 ZINC000062672185 357479472 /nfs/dbraw/zinc/47/94/72/357479472.db2.gz CGTNGWQNINLROZ-SECBINFHSA-N 0 1 283.169 1.883 40 0 CDABMN CCOC(=O)[C@H](C)N1CC[C@@H]2C(=O)CCCC[C@H]21 ZINC000095951500 358704605 /nfs/dbraw/zinc/70/46/05/358704605.db2.gz SIHSXNRSSWYSFM-SDDRHHMPSA-N 0 1 253.342 1.772 40 0 CDABMN CN(C)[C@@H]1CN(C(=O)Cc2cccs2)[C@@H]2CCCO[C@H]12 ZINC000096185768 358714233 /nfs/dbraw/zinc/71/42/33/358714233.db2.gz JVFDTYLMZVMEIV-NFAWXSAZSA-N 0 1 294.420 1.611 40 0 CDABMN COc1ncccc1CN1CC[C@H](O)[C@@H]1Cc1cccnc1 ZINC000096200437 358717979 /nfs/dbraw/zinc/71/79/79/358717979.db2.gz YRDPATLKJKOEKE-HOTGVXAUSA-N 0 1 299.374 1.663 40 0 CDABMN Cn1cnc2c1[C@H](COCc1cccnc1)CNC2 ZINC000306134651 367315075 /nfs/dbraw/zinc/31/50/75/367315075.db2.gz NUKOYRZHHXJUAA-LBPRGKRZSA-N 0 1 258.325 1.219 40 0 CDABMN COc1cccc(SCC(=O)N[C@@H]2CCCN(C)C2)c1 ZINC000079065128 374766317 /nfs/dbraw/zinc/76/63/17/374766317.db2.gz MAEREYDEDLJRSQ-GFCCVEGCSA-N 0 1 294.420 1.998 40 0 CDABMN CCOC(=O)C1C(c2ccco2)=NC(=S)N[C@@H]1C ZINC000003471574 375713684 /nfs/dbraw/zinc/71/36/84/375713684.db2.gz BNMBSYMELFGRSU-SSDOTTSWSA-N 0 1 266.322 1.420 40 0 CDABMN C[C@H](C(=O)[O-])n1cc(NC2=[NH+]CCCCC2)cn1 ZINC000217813984 375742209 /nfs/dbraw/zinc/74/22/09/375742209.db2.gz YROWIRFYINSEOH-SECBINFHSA-N 0 1 250.302 1.913 40 0 CDABMN NC(=O)c1cccc(-c2cccc([C@H]3CNCCO3)n2)c1 ZINC000257262594 190022259 /nfs/dbraw/zinc/02/22/59/190022259.db2.gz LMALGZSDGQKNON-OAHLLOKOSA-N 0 1 283.331 1.508 40 0 CDABMN O=C(CN1CCCC1)N1CCC[C@@H](Cc2cc[nH]n2)C1 ZINC000257292181 190027811 /nfs/dbraw/zinc/02/78/11/190027811.db2.gz QKIMQGUPWBRTAM-ZDUSSCGKSA-N 0 1 276.384 1.287 40 0 CDABMN COC(=O)[C@H]1C[C@H](C(=O)[O-])[C@H](c2ccccc2)[N@@H+]1C ZINC000008730141 390183175 /nfs/dbraw/zinc/18/31/75/390183175.db2.gz GGEAEPCMLBSHJG-TUAOUCFPSA-N 0 1 263.293 1.306 40 0 CDABMN COC(=O)[C@H]1C[C@H](C(=O)[O-])[C@H](c2ccccc2)[N@H+]1C ZINC000008730141 390183176 /nfs/dbraw/zinc/18/31/76/390183176.db2.gz GGEAEPCMLBSHJG-TUAOUCFPSA-N 0 1 263.293 1.306 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2ccccc2F)n1 ZINC000085385935 390639282 /nfs/dbraw/zinc/63/92/82/390639282.db2.gz JHNHRFLJOXKCMJ-UHFFFAOYSA-N 0 1 265.244 1.700 40 0 CDABMN CC(=O)N1CCCC[C@@H]2CN(C(=O)c3ccn[nH]3)CC[C@H]21 ZINC000257299108 391649972 /nfs/dbraw/zinc/64/99/72/391649972.db2.gz ROTOVNKVCQVQNI-TZMCWYRMSA-N 0 1 290.367 1.273 40 0 CDABMN COC(=O)c1ccc([C@@H]2c3c(C)[nH]nc3C(=O)N2C)cc1 ZINC000004909135 292016881 /nfs/dbraw/zinc/01/68/81/292016881.db2.gz NFDAMIQEGRRSTC-CYBMUJFWSA-N 0 1 285.303 1.680 40 0 CDABMN Cc1nc(NCC2CCOCC2)cc([C@H]2CNCCO2)n1 ZINC000072386951 176392833 /nfs/dbraw/zinc/39/28/33/176392833.db2.gz XXFCIQNXZCQIJI-CQSZACIVSA-N 0 1 292.383 1.284 40 0 CDABMN O=C(CN1CCCCC1)N1CCO[C@H](c2ccccn2)C1 ZINC000072388125 274971743 /nfs/dbraw/zinc/97/17/43/274971743.db2.gz XVFNNYZXJHVWSG-HNNXBMFYSA-N 0 1 289.379 1.467 40 0 CDABMN CCOC(=O)c1cc2c(nc1C(F)(F)F)CNCC2 ZINC000090470697 276297651 /nfs/dbraw/zinc/29/76/51/276297651.db2.gz HQUITAKYLCSYBG-UHFFFAOYSA-N 0 1 274.242 1.923 40 0 CDABMN COC(=O)C1=Nc2ccccc2S[C@@H](C(=O)OC)C1 ZINC000016189710 277051413 /nfs/dbraw/zinc/05/14/13/277051413.db2.gz YOBURWGUNZJABY-LLVKDONJSA-N 0 1 279.317 1.803 40 0 CDABMN Cn1ccc(C(=O)N2CCNC[C@H]2c2ccccc2)n1 ZINC000257334344 279359375 /nfs/dbraw/zinc/35/93/75/279359375.db2.gz YFMSKXAMLVNWIO-AWEZNQCLSA-N 0 1 270.336 1.207 40 0 CDABMN C[NH+]1CCN(c2c(N)cc(C(=O)[O-])cc2Cl)CC1 ZINC000070462668 290057211 /nfs/dbraw/zinc/05/72/11/290057211.db2.gz AZFOKCBJQQEVPA-UHFFFAOYSA-N 0 1 269.732 1.372 40 0 CDABMN CN1CCN(c2ncccn2)C[C@H]1c1ccccc1 ZINC000248143323 334296015 /nfs/dbraw/zinc/29/60/15/334296015.db2.gz QWJSLMWMTAPIHL-AWEZNQCLSA-N 0 1 254.337 1.970 40 0 CDABMN Cn1cnc2c1[C@@H](COCC1CCOCC1)CNC2 ZINC000096044995 185071700 /nfs/dbraw/zinc/07/17/00/185071700.db2.gz CXXQPKQHKAAHMU-GFCCVEGCSA-N 0 1 265.357 1.050 40 0 CDABMN c1coc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1 ZINC000096056323 185077983 /nfs/dbraw/zinc/07/79/83/185077983.db2.gz SFTZSWSRVAAFLD-HRCADAONSA-N 0 1 292.379 1.344 40 0 CDABMN COCc1nnc2n1CCN(CC1=CCCOC1)[C@H](C)C2 ZINC000585098478 342211946 /nfs/dbraw/zinc/21/19/46/342211946.db2.gz TZUDDKOHRJIXAA-GFCCVEGCSA-N 0 1 292.383 1.018 40 0 CDABMN CC(C)(C)OC(=O)N1CC[C@@H]([N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079394545 356989160 /nfs/dbraw/zinc/98/91/60/356989160.db2.gz PPCUFCVJXKAROI-LLVKDONJSA-N 0 1 284.356 1.545 40 0 CDABMN COc1ccc(C(=O)O[C@H](C)CN2CCN(C)CC2)cc1 ZINC000019456173 358066566 /nfs/dbraw/zinc/06/65/66/358066566.db2.gz PZLZFQBGMVTMFC-CYBMUJFWSA-N 0 1 292.379 1.488 40 0 CDABMN Cc1noc(C)c1CN1CCC2(CCCC(=O)N2)CC1 ZINC000096158565 358710070 /nfs/dbraw/zinc/71/00/70/358710070.db2.gz AKBKAXZKSHSPTG-UHFFFAOYSA-N 0 1 277.368 1.926 40 0 CDABMN C[C@H]1NC(=O)COC12CCN(Cc1ccoc1)CC2 ZINC000096201470 358718637 /nfs/dbraw/zinc/71/86/37/358718637.db2.gz RZABZUVMRSHVEE-LLVKDONJSA-N 0 1 264.325 1.149 40 0 CDABMN CC(C)N1C[C@@H]2[C@H](C1)Oc1ncccc1C(=O)N2C ZINC000514289685 360119835 /nfs/dbraw/zinc/11/98/35/360119835.db2.gz NMDWTGRJCSJUSJ-NEPJUHHUSA-N 0 1 261.325 1.007 40 0 biogenic,in-vitro CDABMN CC(C)N1C[C@@H]2[C@H](C1)Oc1ccccc1C(=O)N2C ZINC000514288985 360125476 /nfs/dbraw/zinc/12/54/76/360125476.db2.gz DSQMSHRWTOIZRV-OCCSQVGLSA-N 0 1 260.337 1.612 40 0 biogenic,in-vitro CDABMN c1nc2c(n1CC1CC1)[C@@H](COCC1CC1)CNC2 ZINC000306124063 367314492 /nfs/dbraw/zinc/31/44/92/367314492.db2.gz BEQZLSDRVOAGSJ-CYBMUJFWSA-N 0 1 261.369 1.907 40 0 CDABMN CN1CCN2[C@@H](C1)CN(C(=O)c1ccccc1)CC2(C)C ZINC000253400977 373688638 /nfs/dbraw/zinc/68/86/38/373688638.db2.gz MFDHHHAXOHNQTO-HNNXBMFYSA-N 0 1 287.407 1.537 40 0 biogenic,in-vitro CDABMN CCCn1cc(CNCc2cnn(C)c2C)c(C)n1 ZINC000256053244 190004750 /nfs/dbraw/zinc/00/47/50/190004750.db2.gz QQXKTQNDMZOYGO-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN CCn1cc(CNCc2cnn(CC(F)F)c2C)cn1 ZINC000256053876 190004690 /nfs/dbraw/zinc/00/46/90/190004690.db2.gz TZMSGWLJNDKAJB-UHFFFAOYSA-N 0 1 283.326 1.963 40 0 CDABMN Cc1ccnc([C@@H]2CCN(Cc3cnccn3)C2)n1 ZINC000257232448 190017288 /nfs/dbraw/zinc/01/72/88/190017288.db2.gz GKWWUVLDOQAGHY-GFCCVEGCSA-N 0 1 255.325 1.565 40 0 CDABMN Cc1cc(C)nc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257225216 190015227 /nfs/dbraw/zinc/01/52/27/190015227.db2.gz FFIACXXNZQASPZ-LBPRGKRZSA-N 0 1 287.323 1.030 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000257259469 190021811 /nfs/dbraw/zinc/02/18/11/190021811.db2.gz KYNNHRPFHAQESF-GFCCVEGCSA-N 0 1 287.367 1.547 40 0 CDABMN O[C@H]1CCCOC12CCN(Cc1ccncc1)CC2 ZINC000257306632 190031542 /nfs/dbraw/zinc/03/15/42/190031542.db2.gz SVCLQJMXHXNWNW-AWEZNQCLSA-N 0 1 262.353 1.588 40 0 CDABMN Cc1ccc(C2(O)CCN([C@@H]3COC[C@H]3O)CC2)cc1 ZINC000257300655 190029419 /nfs/dbraw/zinc/02/94/19/190029419.db2.gz RVEVTJMCJYCIJM-HUUCEWRRSA-N 0 1 277.364 1.038 40 0 CDABMN COCCN1CCCC[C@@H]1c1cc(=O)n2cc[nH]c2n1 ZINC000257303605 190030363 /nfs/dbraw/zinc/03/03/63/190030363.db2.gz SHXNCWAKZUEIOK-GFCCVEGCSA-N 0 1 276.340 1.608 40 0 CDABMN Cc1cc(C(=O)N2CC[C@@H](c3[nH]ncc3C)C2)no1 ZINC000257327098 190035061 /nfs/dbraw/zinc/03/50/61/190035061.db2.gz WZXNLRBQNURCOD-SNVBAGLBSA-N 0 1 260.297 1.644 40 0 CDABMN NC(=O)c1ccc(-c2cccc([C@@H]3CNCCO3)n2)cc1 ZINC000257337735 190036156 /nfs/dbraw/zinc/03/61/56/190036156.db2.gz YUDPLUVPXIKIFK-HNNXBMFYSA-N 0 1 283.331 1.508 40 0 CDABMN NC(=O)c1ccc(-c2cccc([C@H]3CNCCO3)n2)cc1 ZINC000257337736 190036717 /nfs/dbraw/zinc/03/67/17/190036717.db2.gz YUDPLUVPXIKIFK-OAHLLOKOSA-N 0 1 283.331 1.508 40 0 CDABMN Cc1ncc2cncc(C3CCN(S(C)(=O)=O)CC3)n12 ZINC000257341930 190037419 /nfs/dbraw/zinc/03/74/19/190037419.db2.gz ZMLZWVZQNXTGMH-UHFFFAOYSA-N 0 1 294.380 1.177 40 0 CDABMN CC[C@@H]([C@@H](N)c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524941 390539968 /nfs/dbraw/zinc/53/99/68/390539968.db2.gz PIGZCAWJJHMCOH-RYUDHWBXSA-N 0 1 256.371 1.482 40 0 CDABMN CC[C@@H](O)c1cnc(N2CCN(CC)CC2)cc1C ZINC000072223630 390624250 /nfs/dbraw/zinc/62/42/50/390624250.db2.gz KSRKBMIIHMLFOO-CQSZACIVSA-N 0 1 263.385 1.975 40 0 CDABMN COc1ccc(-c2ccc3nnc(CN)n3n2)cc1 ZINC000075844923 391859633 /nfs/dbraw/zinc/85/96/33/391859633.db2.gz NDKYIGZCCSXJTC-UHFFFAOYSA-N 0 1 255.281 1.259 40 0 CDABMN CCOC(=O)c1ccc(NC(=O)Nc2nn[nH]n2)cc1 ZINC000006350484 170194837 /nfs/dbraw/zinc/19/48/37/170194837.db2.gz WWUFAVDYMAMLHC-UHFFFAOYSA-N 0 1 276.256 1.020 40 0 CDABMN CC[C@](C)(NCCn1cncn1)c1nccs1 ZINC000072684985 281288968 /nfs/dbraw/zinc/28/89/68/281288968.db2.gz PZWPRRJZXKUXFV-NSHDSACASA-N 0 1 251.359 1.650 40 0 CDABMN CC(C)N1C[C@@H]2[C@H](C1)Oc1cc(F)ccc1C(=O)N2C ZINC001534639841 969498993 /nfs/dbraw/zinc/49/89/93/969498993.db2.gz KNMLOWCHFBHISH-OCCSQVGLSA-N 0 1 278.327 1.751 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@@]2(CO1)CCCN(Cc1ccco1)C2 ZINC000096048878 185073686 /nfs/dbraw/zinc/07/36/86/185073686.db2.gz DWKSADKZWDYAEX-HOCLYGCPSA-N 0 1 292.379 1.739 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccco2)O1 ZINC000096057525 185077620 /nfs/dbraw/zinc/07/76/20/185077620.db2.gz BVCLOKHQUOFFLQ-JHJVBQTASA-N 0 1 264.325 1.148 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096057525 185077622 /nfs/dbraw/zinc/07/76/22/185077622.db2.gz BVCLOKHQUOFFLQ-JHJVBQTASA-N 0 1 264.325 1.148 40 0 CDABMN CCn1nnc2c1[C@@H](COC)CN(CC1CCOCC1)C2 ZINC000096060848 185082249 /nfs/dbraw/zinc/08/22/49/185082249.db2.gz WGNHOHCGKVAJQA-CYBMUJFWSA-N 0 1 294.399 1.270 40 0 CDABMN CN(C)C(=O)N1CCc2ncc(CN3CCCC3)n2CC1 ZINC000096067896 185085358 /nfs/dbraw/zinc/08/53/58/185085358.db2.gz VFNZPWWXYIWOCL-UHFFFAOYSA-N 0 1 291.399 1.019 40 0 CDABMN COCCn1nnnc1[C@@H](C(C)C)N1CCC[C@@H](C)C1 ZINC000004230614 363206733 /nfs/dbraw/zinc/20/67/33/363206733.db2.gz ZMZONOIDJMWUHZ-CHWSQXEVSA-N 0 1 281.404 1.749 40 0 CDABMN COc1ccc(/C=C2/NC(=O)NC2=O)cc1Br ZINC000000071201 355883377 /nfs/dbraw/zinc/88/33/77/355883377.db2.gz CDRWPLGUTVESEU-VMPITWQZSA-N 0 1 297.108 1.638 40 0 CDABMN CN(Cc1cccn1C)C(=O)c1cc(-c2cnn(C)c2)[nH]n1 ZINC000012146850 356288745 /nfs/dbraw/zinc/28/87/45/356288745.db2.gz MFHALVAIPFDTCB-UHFFFAOYSA-N 0 1 298.350 1.421 40 0 CDABMN COc1ccc(S(=O)(=O)Nc2ccccc2O)cc1N ZINC000017043724 356452615 /nfs/dbraw/zinc/45/26/15/356452615.db2.gz JGFCCKWQVBCCLS-UHFFFAOYSA-N 0 1 294.332 1.784 40 0 CDABMN NC(=O)[C@H](N[C@@H]1CCSC1)c1ccc(F)cc1 ZINC000134879501 356444478 /nfs/dbraw/zinc/44/44/78/356444478.db2.gz HJEZXGPFWAXEPI-GHMZBOCLSA-N 0 1 254.330 1.447 40 0 CDABMN O=C(C1CCOCC1)N1CCNC[C@@H]1c1ccccc1 ZINC000257225763 357947295 /nfs/dbraw/zinc/94/72/95/357947295.db2.gz FHRVIHLXCKYZHD-OAHLLOKOSA-N 0 1 274.364 1.586 40 0 CDABMN O=C1NCCO[C@H]2CN(Cc3ccsc3)CC[C@@H]12 ZINC000096207087 358720007 /nfs/dbraw/zinc/72/00/07/358720007.db2.gz WNTVMEWGIFAQFW-NEPJUHHUSA-N 0 1 266.366 1.085 40 0 CDABMN c1nc2c(c(NC3CCC3)n1)CCN([C@@H]1CCOC1)CC2 ZINC000096255786 358729092 /nfs/dbraw/zinc/72/90/92/358729092.db2.gz DGAYMPHTZPKRTO-CYBMUJFWSA-N 0 1 288.395 1.631 40 0 CDABMN O=C(c1cccnc1)N1CCNC[C@@H]1c1ccccc1 ZINC000062663784 365174037 /nfs/dbraw/zinc/17/40/37/365174037.db2.gz ZCRCDVLNFHXXLZ-OAHLLOKOSA-N 0 1 267.332 1.868 40 0 CDABMN CCOC[C@@H]1NCCc2cnn(CC3CCOCC3)c21 ZINC000103948469 367291772 /nfs/dbraw/zinc/29/17/72/367291772.db2.gz JXGMZXGABCOWPZ-AWEZNQCLSA-N 0 1 279.384 1.533 40 0 CDABMN CCCS(=O)(=O)N1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000054991961 373763506 /nfs/dbraw/zinc/76/35/06/373763506.db2.gz DCZUBCJPWUAHBS-BFHYXJOUSA-N 0 1 286.441 1.532 40 0 CDABMN O=C(NCc1ccccn1)[C@H]1CCc2[nH]cnc2C1 ZINC000225509569 374580966 /nfs/dbraw/zinc/58/09/66/374580966.db2.gz TZDYAVMCHWVMNE-JTQLQIEISA-N 0 1 256.309 1.226 40 0 CDABMN C[N@@H+]1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cncc([O-])c1 ZINC000257232379 190017364 /nfs/dbraw/zinc/01/73/64/190017364.db2.gz GKQOQYPUXOVLFU-HUUCEWRRSA-N 0 1 289.379 1.876 40 0 CDABMN C[N@H+]1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cncc([O-])c1 ZINC000257232379 190017365 /nfs/dbraw/zinc/01/73/65/190017365.db2.gz GKQOQYPUXOVLFU-HUUCEWRRSA-N 0 1 289.379 1.876 40 0 CDABMN Cn1ccc(CN2CCN(C)[C@H](c3ccccc3)C2)n1 ZINC000257284145 190026545 /nfs/dbraw/zinc/02/65/45/190026545.db2.gz PBJNRSAPVVQWPT-INIZCTEOSA-N 0 1 270.380 1.909 40 0 CDABMN Cn1nccc1NC(=O)c1cc([C@@H]2CCCN2C)ccn1 ZINC000257274365 190024978 /nfs/dbraw/zinc/02/49/78/190024978.db2.gz NKSBGMCVHCHGIX-ZDUSSCGKSA-N 0 1 285.351 1.834 40 0 CDABMN CC(C)[N@H+](CC(=O)[O-])C[C@H]1COc2ccccc2O1 ZINC000037995274 390411614 /nfs/dbraw/zinc/41/16/14/390411614.db2.gz IVFRPLLKGVRZML-NSHDSACASA-N 0 1 265.309 1.621 40 0 CDABMN CN1CCN(c2ccc([C@@H]3CCCCN3C=O)cn2)CC1 ZINC000072216554 390621278 /nfs/dbraw/zinc/62/12/78/390621278.db2.gz ZTGHONWTSILLRS-HNNXBMFYSA-N 0 1 288.395 1.517 40 0 CDABMN CC(C)C(=O)N1CCCC[C@H]1c1nnc2n1CCN(C)C2 ZINC000072344100 390627076 /nfs/dbraw/zinc/62/70/76/390627076.db2.gz ZMDIQMNEZNMOOW-LBPRGKRZSA-N 0 1 291.399 1.433 40 0 CDABMN NN=c1ncc2c([nH]1)CCN(Cc1ccccc1)C2 ZINC000072415049 390628830 /nfs/dbraw/zinc/62/88/30/390628830.db2.gz MSIVFLGBJZEFSO-UHFFFAOYSA-N 0 1 255.325 1.321 40 0 CDABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccccn1 ZINC000096056492 390912428 /nfs/dbraw/zinc/91/24/28/390912428.db2.gz VUJUSAWVXMALEZ-HUUCEWRRSA-N 0 1 289.379 1.293 40 0 CDABMN CO[C@H]1CN(C(=O)CN2CCCCC2)CC[C@@]12CCCO2 ZINC000257286043 286070213 /nfs/dbraw/zinc/07/02/13/286070213.db2.gz PJYZNRDYWNFVPF-HOCLYGCPSA-N 0 1 296.411 1.269 40 0 CDABMN C[C@@H]1CO[C@@H](C)C[N@@H+]1CCNc1ncccc1C(=O)[O-] ZINC000662884594 413655762 /nfs/dbraw/zinc/65/57/62/413655762.db2.gz WORWNBDWBPWOLA-MNOVXSKESA-N 0 1 279.340 1.301 40 0 CDABMN C[C@@H]1CO[C@@H](C)C[N@H+]1CCNc1ncccc1C(=O)[O-] ZINC000662884594 413655771 /nfs/dbraw/zinc/65/57/71/413655771.db2.gz WORWNBDWBPWOLA-MNOVXSKESA-N 0 1 279.340 1.301 40 0 CDABMN Cc1cc(N(C)C)nc(C2CN([C@@H]3CCCC[C@H]3O)C2)n1 ZINC000072367488 176381736 /nfs/dbraw/zinc/38/17/36/176381736.db2.gz MPOHUWMSQJCKNX-ZIAGYGMSSA-N 0 1 290.411 1.554 40 0 CDABMN CN1CCC[C@H]1c1ccnc(Nc2cnccn2)n1 ZINC000072377385 176386093 /nfs/dbraw/zinc/38/60/93/176386093.db2.gz PWNDHQVBRGPTPN-NSHDSACASA-N 0 1 256.313 1.777 40 0 CDABMN CC(C)Nc1ncc(CNCc2cccnc2)cn1 ZINC000062717606 262302658 /nfs/dbraw/zinc/30/26/58/262302658.db2.gz VPPPNEVWPIFZKV-UHFFFAOYSA-N 0 1 257.341 1.982 40 0 CDABMN CO[N-]C(=O)[C@H]1CCCC[N@H+]1Cc1ccc(F)cc1 ZINC000081523730 293375977 /nfs/dbraw/zinc/37/59/77/293375977.db2.gz PMYDNDPVAMWDDV-CYBMUJFWSA-N 0 1 266.316 1.858 40 0 CDABMN Cc1ccc(CN2CC[C@H]3O[C@H](C(=O)N(C)C)C[C@H]32)o1 ZINC000096055565 185075645 /nfs/dbraw/zinc/07/56/45/185075645.db2.gz YMVXPTKRJOYDMZ-MCIONIFRSA-N 0 1 278.352 1.408 40 0 CDABMN CCn1nnc2c1[C@@H](COC)CN(CC1CC1)C2 ZINC000096060846 185083450 /nfs/dbraw/zinc/08/34/50/185083450.db2.gz XRAQBQYEJPJKAU-LLVKDONJSA-N 0 1 250.346 1.254 40 0 CDABMN O=C(NN1C(=O)CC2(CCCC2)C1=O)c1cccs1 ZINC000071924286 342146472 /nfs/dbraw/zinc/14/64/72/342146472.db2.gz OSYCSIGSZOMWLF-UHFFFAOYSA-N 0 1 278.333 1.712 40 0 CDABMN CNC(=O)C[C@H]1CN(CC2CCCC2)Cc2ccnn21 ZINC000585112114 342213458 /nfs/dbraw/zinc/21/34/58/342213458.db2.gz LOCLQGDQFIVLDR-AWEZNQCLSA-N 0 1 276.384 1.566 40 0 CDABMN O=C(NCC(F)(F)F)[C@H]1CCCN(Cc2ccno2)C1 ZINC000072795591 362011769 /nfs/dbraw/zinc/01/17/69/362011769.db2.gz NQJCXMARGIELPT-VIFPVBQESA-N 0 1 291.273 1.565 40 0 CDABMN COC[C@H]1CCC[N@@H+](CC(=O)NCc2ccccc2C)C1 ZINC000079090986 362591426 /nfs/dbraw/zinc/59/14/26/362591426.db2.gz KYAFDYKMTDASOW-HNNXBMFYSA-N 0 1 290.407 1.970 40 0 CDABMN COC[C@H]1CCCN(CC(=O)NCc2ccccc2C)C1 ZINC000079090986 362591434 /nfs/dbraw/zinc/59/14/34/362591434.db2.gz KYAFDYKMTDASOW-HNNXBMFYSA-N 0 1 290.407 1.970 40 0 CDABMN COc1ccc(/C=C2\CN(C)CC[C@@H]2O)c(OC)c1OC ZINC000252483497 350378162 /nfs/dbraw/zinc/37/81/62/350378162.db2.gz FCPUVZDRDDWWNC-SRXBQZRASA-N 0 1 293.363 1.792 40 0 CDABMN c1nncn1[C@H]1CO[C@@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000107787782 186191543 /nfs/dbraw/zinc/19/15/43/186191543.db2.gz OIPNZFOHLDQELK-HZPDHXFCSA-N 0 1 299.378 1.669 40 0 CDABMN CCN1CCO[C@H]2CCN(Cc3ccccn3)C[C@@H]21 ZINC000108524893 186220727 /nfs/dbraw/zinc/22/07/27/186220727.db2.gz PFXODXJYWTZYPY-GJZGRUSLSA-N 0 1 261.369 1.377 40 0 CDABMN Cn1nccc1CN1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1 ZINC000108534312 186221647 /nfs/dbraw/zinc/22/16/47/186221647.db2.gz LFTOMKZBUCFPDL-HOTGVXAUSA-N 0 1 290.411 1.105 40 0 CDABMN COc1cccc(CN2CCC3(CCC(=O)NC3)CC2)n1 ZINC000108534736 186222041 /nfs/dbraw/zinc/22/20/41/186222041.db2.gz IRNOGUHUDYQGSM-UHFFFAOYSA-N 0 1 289.379 1.582 40 0 CDABMN CCO[C@H]1C[C@@H](NC(=O)N[C@@H]2CCc3nc[nH]c3C2)C1 ZINC000333816866 363170191 /nfs/dbraw/zinc/17/01/91/363170191.db2.gz ICRWGYICBXWDBG-MXWKQRLJSA-N 0 1 278.356 1.134 40 0 CDABMN COC(=O)[C@@]1(C)C[C@H](C(=O)[O-])[C@H](c2ccc(F)cc2)[N@@H+]1C ZINC000008730142 356153560 /nfs/dbraw/zinc/15/35/60/356153560.db2.gz CNASGDLXRTYKQU-SLEUVZQESA-N 0 1 295.310 1.835 40 0 CDABMN COC(=O)[C@@]1(C)C[C@H](C(=O)[O-])[C@H](c2ccc(F)cc2)[N@H+]1C ZINC000008730142 356153565 /nfs/dbraw/zinc/15/35/65/356153565.db2.gz CNASGDLXRTYKQU-SLEUVZQESA-N 0 1 295.310 1.835 40 0 CDABMN COc1cc(OC)cc(C2=Nn3c(=S)[nH]nc3NN2)c1 ZINC000016983309 356450479 /nfs/dbraw/zinc/45/04/79/356450479.db2.gz YYADUYCELRPFKC-UHFFFAOYSA-N 0 1 292.324 1.098 40 0 CDABMN O[C@H]1CCCN(Cc2ccnc(-c3ccncc3)n2)C1 ZINC000019405942 356484997 /nfs/dbraw/zinc/48/49/97/356484997.db2.gz VWYALEMORLXPFX-AWEZNQCLSA-N 0 1 270.336 1.495 40 0 CDABMN Cc1nc2ccc(NC(=O)[C@@H](C)N3CCCC3=O)cc2[nH]1 ZINC000019576739 356492359 /nfs/dbraw/zinc/49/23/59/356492359.db2.gz JKIGOZDVJYANFO-SECBINFHSA-N 0 1 286.335 1.821 40 0 CDABMN COCc1ccc(OC)c(CN[C@@H]2CCCNC2=O)c1 ZINC000019594375 356493500 /nfs/dbraw/zinc/49/35/00/356493500.db2.gz WTXMFKZGWNITCZ-CYBMUJFWSA-N 0 1 278.352 1.210 40 0 CDABMN CC(C)(C)OC(=O)NC[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410430 356992761 /nfs/dbraw/zinc/99/27/61/356992761.db2.gz SYNLFNAVZBJVTM-SNVBAGLBSA-N 0 1 272.345 1.308 40 0 CDABMN Cc1nc(CNC[C@@H]2Cn3nnc(C)c3CO2)cs1 ZINC000096199150 358717562 /nfs/dbraw/zinc/71/75/62/358717562.db2.gz HUGDBFLSWOGDRE-LLVKDONJSA-N 0 1 279.369 1.040 40 0 CDABMN CN(C)C(=O)[C@@H]1CC12CCN(Cc1cnn(C)c1)CC2 ZINC000096227791 358723923 /nfs/dbraw/zinc/72/39/23/358723923.db2.gz SCJYCONVANNDCN-ZDUSSCGKSA-N 0 1 276.384 1.110 40 0 CDABMN O=C(CN1C(=O)c2ccccc2C1=O)[C@H]1CCCC1=O ZINC000100666553 358833339 /nfs/dbraw/zinc/83/33/39/358833339.db2.gz VNCNCYYLZRMBNY-NSHDSACASA-N 0 1 271.272 1.221 40 0 CDABMN O=C([O-])CCn1cc(NC2=[NH+]CCCCC2)cn1 ZINC000217814148 367258373 /nfs/dbraw/zinc/25/83/73/367258373.db2.gz ONBANUDFMTXSEG-UHFFFAOYSA-N 0 1 250.302 1.742 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cc1ccsc1 ZINC000257246457 190019246 /nfs/dbraw/zinc/01/92/46/190019246.db2.gz IUFMBQFOHNOZRH-LBPRGKRZSA-N 0 1 291.376 1.922 40 0 CDABMN CN1CC[C@@]2(c3ccccc3)CCN(S(C)(=O)=O)C[C@H]12 ZINC000096251822 256834839 /nfs/dbraw/zinc/83/48/39/256834839.db2.gz BSRQBGMBKLMXBC-GJZGRUSLSA-N 0 1 294.420 1.294 40 0 CDABMN CC[C@@H]([C@@H](N)c1ccc(OC)cc1)S(C)(=O)=O ZINC000096524921 390540050 /nfs/dbraw/zinc/54/00/50/390540050.db2.gz VTQUSULPHMQUGY-RYUDHWBXSA-N 0 1 257.355 1.518 40 0 CDABMN CCCC[N@@H+](C)C[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O ZINC000514288419 390882148 /nfs/dbraw/zinc/88/21/48/390882148.db2.gz DPMAFSNMWKJWQO-HRCADAONSA-N 0 1 293.411 1.031 40 0 biogenic,in-vitro CDABMN N[C@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000242648320 391943619 /nfs/dbraw/zinc/94/36/19/391943619.db2.gz QSGXPGZAIDUJBB-RRFJBIMHSA-N 0 1 273.357 1.954 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CCNc2ccccc2)n1 ZINC000062719439 392806027 /nfs/dbraw/zinc/80/60/27/392806027.db2.gz LZXSVSCWYAUSAO-UHFFFAOYSA-N 0 1 274.324 1.565 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1cccc(Cl)c1 ZINC000242498712 393195872 /nfs/dbraw/zinc/19/58/72/393195872.db2.gz HPROAGMMWQGCJM-MXWKQRLJSA-N 0 1 259.758 1.568 40 0 CDABMN CNC(=S)NC1CCN(Cc2ccccn2)CC1 ZINC000044221998 175154760 /nfs/dbraw/zinc/15/47/60/175154760.db2.gz OQNCCQCZLHYXAY-UHFFFAOYSA-N 0 1 264.398 1.140 40 0 CDABMN COCCNC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN1C ZINC000072366456 176381723 /nfs/dbraw/zinc/38/17/23/176381723.db2.gz RJRXQMSKSKAGIQ-INIZCTEOSA-N 0 1 294.370 1.595 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccncc1 ZINC000072388606 176393514 /nfs/dbraw/zinc/39/35/14/176393514.db2.gz NLOKVANCVGRLGB-GFCCVEGCSA-N 0 1 299.334 1.142 40 0 CDABMN C[N@@H+]1CCc2nc(NCc3ccccc3)[n-]c(=O)c2C1 ZINC000072415038 176399280 /nfs/dbraw/zinc/39/92/80/176399280.db2.gz YTDRQEVVVIDFBT-UHFFFAOYSA-N 0 1 270.336 1.370 40 0 CDABMN C[N@H+]1CCc2nc(NCc3ccccc3)[n-]c(=O)c2C1 ZINC000072415038 176399281 /nfs/dbraw/zinc/39/92/81/176399281.db2.gz YTDRQEVVVIDFBT-UHFFFAOYSA-N 0 1 270.336 1.370 40 0 CDABMN O=C(NCCc1cccs1)[C@H]1CCc2[nH]cnc2C1 ZINC000077875355 177305790 /nfs/dbraw/zinc/30/57/90/177305790.db2.gz BOPNNTWESXYALN-JTQLQIEISA-N 0 1 275.377 1.935 40 0 CDABMN Cc1nc(CN2C[C@@H](C)C(=O)N(C)c3ccccc32)n[nH]1 ZINC000562376882 293146909 /nfs/dbraw/zinc/14/69/09/293146909.db2.gz RLFGNRMMRPRZRS-SNVBAGLBSA-N 0 1 285.351 1.732 40 0 CDABMN CC(C)[N@H+]1CCC[C@H]1C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000908678248 628338574 /nfs/dbraw/zinc/33/85/74/628338574.db2.gz GCUPIDBPLFWDDF-ZDUSSCGKSA-N 0 1 282.384 1.573 40 0 CDABMN CN(C)C(=O)C[C@@H]1COC[C@H]2C[N@@H+](Cc3ccco3)C[C@H]21 ZINC000096057182 185077985 /nfs/dbraw/zinc/07/79/85/185077985.db2.gz HTUODFZRPOXGLY-NFAWXSAZSA-N 0 1 292.379 1.452 40 0 CDABMN CNS(=O)(=O)CCCNC(C)(C)c1nc(C)cs1 ZINC000072663003 361819629 /nfs/dbraw/zinc/81/96/29/361819629.db2.gz NBIGXJLWGNXVFI-UHFFFAOYSA-N 0 1 291.442 1.216 40 0 CDABMN COCCN1CC[C@@]12CCCN(C(=O)c1cc(C)on1)C2 ZINC000585101828 342212427 /nfs/dbraw/zinc/21/24/27/342212427.db2.gz HSKWMNGSZZWYMQ-OAHLLOKOSA-N 0 1 293.367 1.310 40 0 CDABMN C[C@H](NC(=O)c1ccc(F)cc1O)c1cnn(C)c1 ZINC000164075731 361996190 /nfs/dbraw/zinc/99/61/90/361996190.db2.gz RLSVWQXUOWDGOW-QMMMGPOBSA-N 0 1 263.272 1.756 40 0 CDABMN CO[C@]1(COc2cccc(F)c2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585274886 342256028 /nfs/dbraw/zinc/25/60/28/342256028.db2.gz QMXKZLQSBCMVMN-OAHLLOKOSA-N 0 1 297.326 1.770 40 0 CDABMN Cc1cc(C(=O)N2CCC(OC[C@@H]3CCCO3)CC2)n[nH]1 ZINC000081849558 362216206 /nfs/dbraw/zinc/21/62/06/362216206.db2.gz XAIDVNBWDMOGQS-ZDUSSCGKSA-N 0 1 293.367 1.518 40 0 CDABMN Cc1ccc(S(=O)(=O)Nc2ncc(C=O)cn2)cc1 ZINC000014608608 356084230 /nfs/dbraw/zinc/08/42/30/356084230.db2.gz PKYOPERMPBYCNT-UHFFFAOYSA-N 0 1 277.305 1.398 40 0 CDABMN O=C(C1CC1)N1CCC[C@@H]1c1n[nH]c(-c2ccncc2)n1 ZINC000012144679 356289350 /nfs/dbraw/zinc/28/93/50/356289350.db2.gz CMDQGSKWXOYBOG-GFCCVEGCSA-N 0 1 283.335 1.940 40 0 CDABMN COc1ccc(Cc2c(O)nc[nH]c2=O)cc1OC ZINC000016227469 356434946 /nfs/dbraw/zinc/43/49/46/356434946.db2.gz KKIQNQBNLGFBRU-UHFFFAOYSA-N 0 1 262.265 1.084 40 0 CDABMN OC1CCN(Cc2ccnc(-c3ccncc3)n2)CC1 ZINC000019405930 356485176 /nfs/dbraw/zinc/48/51/76/356485176.db2.gz FUCOPSNGSVEBTC-UHFFFAOYSA-N 0 1 270.336 1.495 40 0 CDABMN COCCC(=O)N1CC2(C1)CCN(Cc1ccoc1)C2 ZINC000096202746 358718954 /nfs/dbraw/zinc/71/89/54/358718954.db2.gz IGPQOMQAKWBBNI-UHFFFAOYSA-N 0 1 278.352 1.350 40 0 CDABMN c1cnc(N2CC3(C2)CCN(Cc2cccnc2)C3)nc1 ZINC000096202510 358719339 /nfs/dbraw/zinc/71/93/39/358719339.db2.gz VNFDRAHJOPQGLC-UHFFFAOYSA-N 0 1 281.363 1.584 40 0 CDABMN O=C(C1CC1)N1C[C@@H]2CCN(Cc3ccco3)[C@@H]2C1 ZINC000096246075 358725843 /nfs/dbraw/zinc/72/58/43/358725843.db2.gz YDNWXVUHEVRRLC-GXTWGEPZSA-N 0 1 260.337 1.722 40 0 CDABMN CCN(CC)CC[NH2+]Cc1ccccc1OCC(=O)[O-] ZINC000062718512 358780585 /nfs/dbraw/zinc/78/05/85/358780585.db2.gz UTZOZBRUUBFDQZ-UHFFFAOYSA-N 0 1 280.368 1.581 40 0 CDABMN CC(C)NC(=O)[C@@H]1Cc2nc[nH]c2CN1CC1CC1 ZINC000012530225 367767942 /nfs/dbraw/zinc/76/79/42/367767942.db2.gz CCWYEPYNBXTQPR-ZDUSSCGKSA-N 0 1 262.357 1.071 40 0 biogenic,in-vitro CDABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1ccccc1 ZINC000015707116 284192610 /nfs/dbraw/zinc/19/26/10/284192610.db2.gz BROCUSLQCFJHJZ-ZDUSSCGKSA-N 0 1 285.303 1.150 40 0 biogenic,in-vitro CDABMN COc1ccc(NC(=O)[C@H]2CCc3[nH]cnc3C2)cn1 ZINC000225512836 374627905 /nfs/dbraw/zinc/62/79/05/374627905.db2.gz BVWMUWMCYJZXMJ-VIFPVBQESA-N 0 1 272.308 1.557 40 0 CDABMN Cc1nc[nH]c1CN1CC[C@@H](c2nccc(C)n2)C1 ZINC000257210028 190012201 /nfs/dbraw/zinc/01/22/01/190012201.db2.gz BSVFWDSMJNAJIN-GFCCVEGCSA-N 0 1 257.341 1.806 40 0 CDABMN Cc1cc(C)nc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257225215 190015694 /nfs/dbraw/zinc/01/56/94/190015694.db2.gz FFIACXXNZQASPZ-GFCCVEGCSA-N 0 1 287.323 1.030 40 0 CDABMN Nc1nccnc1C[C@@H]1CCCN(Cc2cnccn2)C1 ZINC000257296741 190028445 /nfs/dbraw/zinc/02/84/45/190028445.db2.gz REEUOXIAZBNQFP-LBPRGKRZSA-N 0 1 284.367 1.304 40 0 CDABMN CC(=O)N1CCC[C@@H]1c1ccc(N2CCN(C)CC2)nc1 ZINC000072216515 256710733 /nfs/dbraw/zinc/71/07/33/256710733.db2.gz AGQQSMSJJRMLDZ-OAHLLOKOSA-N 0 1 288.395 1.517 40 0 CDABMN CC(C)C(=O)N1CCCC[C@@H]1c1nnc2n1CCN(C)C2 ZINC000072344099 390627214 /nfs/dbraw/zinc/62/72/14/390627214.db2.gz ZMDIQMNEZNMOOW-GFCCVEGCSA-N 0 1 291.399 1.433 40 0 CDABMN CN(C)C(=O)c1sc2ncccc2c1[C@H]1CNCCO1 ZINC000072343620 390627231 /nfs/dbraw/zinc/62/72/31/390627231.db2.gz YQRRNQFUNPWEHS-SNVBAGLBSA-N 0 1 291.376 1.659 40 0 CDABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)C1 ZINC000306123095 392105532 /nfs/dbraw/zinc/10/55/32/392105532.db2.gz AEIMMDQKHJRTPC-BFHYXJOUSA-N 0 1 280.412 1.602 40 0 CDABMN O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCc2[nH]cnc2C1 ZINC000077875425 177306001 /nfs/dbraw/zinc/30/60/01/177306001.db2.gz JELLNDLCWPCIML-NSHDSACASA-N 0 1 299.330 1.560 40 0 CDABMN CN(C)C(=O)CO[C@@H]1CCOC2(CN(C3CCCC3)C2)C1 ZINC000248037514 281937393 /nfs/dbraw/zinc/93/73/93/281937393.db2.gz VBCHPLGFZJUZNU-CQSZACIVSA-N 0 1 296.411 1.267 40 0 CDABMN CCn1c(=O)[nH]nc1S(=O)(=O)CCc1cccc(F)c1 ZINC000899476402 622275233 /nfs/dbraw/zinc/27/52/33/622275233.db2.gz ZGNHWGNNQYIKIJ-UHFFFAOYSA-N 0 1 299.327 1.159 40 0 CDABMN Cc1nc2c(ncnc2Nc2cc(C(N)=O)ccc2C)[nH]1 ZINC000041121304 1165994324 /nfs/dbraw/zinc/99/43/24/1165994324.db2.gz QICXEZBYHGLNCQ-UHFFFAOYSA-N 0 1 282.307 1.812 40 0 CDABMN CCOC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000041079780 361783568 /nfs/dbraw/zinc/78/35/68/361783568.db2.gz GJLIUYWZJGOIPQ-UHFFFAOYSA-N 0 1 263.341 1.197 40 0 CDABMN COC[C@@H]1Cc2c(ncn2C)CN1Cc1cc(C)[nH]n1 ZINC000585094556 342211155 /nfs/dbraw/zinc/21/11/55/342211155.db2.gz AXPFHRLKEITYOB-LBPRGKRZSA-N 0 1 275.356 1.025 40 0 CDABMN C[C@@H](NC(=O)c1ccc(F)cc1O)c1cnn(C)c1 ZINC000164075855 361995693 /nfs/dbraw/zinc/99/56/93/361995693.db2.gz RLSVWQXUOWDGOW-MRVPVSSYSA-N 0 1 263.272 1.756 40 0 CDABMN CO[C@@]1(COc2cccc(F)c2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585274957 342255991 /nfs/dbraw/zinc/25/59/91/342255991.db2.gz SFASFRBRQSKAMG-AWEZNQCLSA-N 0 1 283.299 1.380 40 0 CDABMN Cn1cnc2c1[C@@H](C(=O)NCc1cccs1)CN(C)C2 ZINC000253612982 362443254 /nfs/dbraw/zinc/44/32/54/362443254.db2.gz IHANDCBTRBCAOM-NSHDSACASA-N 0 1 290.392 1.327 40 0 CDABMN O=C(NC1CCC1)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257213021 136593957 /nfs/dbraw/zinc/59/39/57/136593957.db2.gz CFWUGZZVBKSLNQ-CQSZACIVSA-N 0 1 277.343 1.273 40 0 CDABMN O=C(C1CC1)N1CCC[C@H]1c1n[nH]c(-c2ccncc2)n1 ZINC000012144680 356289109 /nfs/dbraw/zinc/28/91/09/356289109.db2.gz CMDQGSKWXOYBOG-LBPRGKRZSA-N 0 1 283.335 1.940 40 0 CDABMN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)[P@](=O)([O-])O ZINC000026285363 356690253 /nfs/dbraw/zinc/69/02/53/356690253.db2.gz LTURRDJSRGJURB-VHSXEESVSA-N 0 1 280.305 1.026 40 0 CDABMN CNC(=O)CN1CCC(Cn2cnc3ccccc32)CC1 ZINC000036708887 356877497 /nfs/dbraw/zinc/87/74/97/356877497.db2.gz GYNQKTBGEDBDAE-UHFFFAOYSA-N 0 1 286.379 1.494 40 0 CDABMN COC[C@](C)(NC(=O)CN(C)C)c1ccccc1 ZINC000135166664 357743116 /nfs/dbraw/zinc/74/31/16/357743116.db2.gz KQJJXMAJCDJLLC-AWEZNQCLSA-N 0 1 250.342 1.226 40 0 CDABMN CN1CCO[C@]2(CCCN(Cc3ccoc3)C2)C1 ZINC000096268628 358730417 /nfs/dbraw/zinc/73/04/17/358730417.db2.gz TVESNFLBFNZSSQ-CQSZACIVSA-N 0 1 250.342 1.576 40 0 CDABMN COc1cccc(-c2c(CN(C)C)nn(C)c2N)c1 ZINC000026511940 370728344 /nfs/dbraw/zinc/72/83/44/370728344.db2.gz ODBHZYUQOIWUEM-UHFFFAOYSA-N 0 1 260.341 1.740 40 0 CDABMN COC(=O)[C@@H]1CCN(C[C@H](O)C(F)(F)F)C[C@@H]1C ZINC000225600809 284060689 /nfs/dbraw/zinc/06/06/89/284060689.db2.gz NOFMBKAGFXNTPR-YIZRAAEISA-N 0 1 269.263 1.041 40 0 CDABMN Cc1scc(C(=O)N[C@H](CO)CN2CCCCC2)c1C ZINC000294137794 370959433 /nfs/dbraw/zinc/95/94/33/370959433.db2.gz AFQQTCKKCKMCJF-ZDUSSCGKSA-N 0 1 296.436 1.942 40 0 CDABMN [NH3+][C@@H](CCCn1c(=O)c2ccccc2[nH]c1=S)C(=O)[O-] ZINC000067172767 374395636 /nfs/dbraw/zinc/39/56/36/374395636.db2.gz CVUOCTDWHRWPLN-VIFPVBQESA-N 0 1 293.348 1.251 40 0 CDABMN COc1cccc(SCC(=O)N[C@H]2CCCN(C)C2)c1 ZINC000079065115 374766701 /nfs/dbraw/zinc/76/67/01/374766701.db2.gz MAEREYDEDLJRSQ-LBPRGKRZSA-N 0 1 294.420 1.998 40 0 CDABMN CO[C@@H]1CCCOC12CCN(Cc1[nH]cnc1C)CC2 ZINC000257274358 190024675 /nfs/dbraw/zinc/02/46/75/190024675.db2.gz NKRBGCVMEJXAKW-CQSZACIVSA-N 0 1 279.384 1.878 40 0 CDABMN Nc1cc(CC[C@@H]2CN(Cc3ncc[nH]3)CCO2)ccn1 ZINC000257301460 190030428 /nfs/dbraw/zinc/03/04/28/190030428.db2.gz RYNKCWGRYPYRLR-CYBMUJFWSA-N 0 1 287.367 1.221 40 0 CDABMN COC(=O)c1ccc([C@H]2c3c(C)[nH]nc3C(=O)N2C)cc1 ZINC000004909140 378169087 /nfs/dbraw/zinc/16/90/87/378169087.db2.gz NFDAMIQEGRRSTC-ZDUSSCGKSA-N 0 1 285.303 1.680 40 0 CDABMN C[C@@H]1CCCCN1S(=O)(=O)c1ccsc1CN ZINC000015424077 296321106 /nfs/dbraw/zinc/32/11/06/296321106.db2.gz QZCGHWDOVGCECW-SECBINFHSA-N 0 1 274.411 1.770 40 0 CDABMN CCNC(=O)[C@@H]1CCCN1C1(C(=O)NC)CCCCC1 ZINC000096113076 265330058 /nfs/dbraw/zinc/33/00/58/265330058.db2.gz OBWAFBHYMXFPIO-LBPRGKRZSA-N 0 1 281.400 1.036 40 0 biogenic,in-vitro CDABMN CN1c2ccccc2C(C)(C)/C1=C/c1c(O)c(=O)c1=O ZINC000038955976 276992162 /nfs/dbraw/zinc/99/21/62/276992162.db2.gz DCWYWHGRXREROR-WQLSENKSSA-N 0 1 269.300 1.757 40 0 CDABMN C[C@@H]1OC(=O)[C@H]2[C@H]1N1CCc3ccccc3[C@@H]1C[C@@H]2O ZINC000016036786 279038882 /nfs/dbraw/zinc/03/88/82/279038882.db2.gz MPEJFJFZVUSBET-MKJLKUPLSA-N 0 1 273.332 1.281 40 0 CDABMN C[C@@H](O)C[C@@H]1CCCCCN1Cc1cn(C)nn1 ZINC000235228065 525819135 /nfs/dbraw/zinc/81/91/35/525819135.db2.gz BROGULXAPOOAFX-YPMHNXCESA-N 0 1 252.362 1.331 40 0 CDABMN Cn1nnc2c1[C@H](COCC1CC1)CN(CC1CC1)C2 ZINC000096060721 185083101 /nfs/dbraw/zinc/08/31/01/185083101.db2.gz BJCIWIXYGGYKOH-ZDUSSCGKSA-N 0 1 276.384 1.551 40 0 CDABMN CC(C)(C)OC(=O)N1CCc2c(CO)[nH]nc2C1 ZINC000091304221 180131352 /nfs/dbraw/zinc/13/13/52/180131352.db2.gz ZKGQWZAIBXXWFH-UHFFFAOYSA-N 0 1 253.302 1.195 40 0 CDABMN COC(=O)CCN1CCN(Cc2cccn2C)[C@@H](C)C1 ZINC000154775424 351335801 /nfs/dbraw/zinc/33/58/01/351335801.db2.gz PIBYXKDUUXRAIY-ZDUSSCGKSA-N 0 1 279.384 1.094 40 0 CDABMN C[C@@H]1CCN([C@H](C(N)=O)c2ccccc2)C[C@@H]1n1ccnc1 ZINC000156571590 188269785 /nfs/dbraw/zinc/26/97/85/188269785.db2.gz HDCYVZHEHHPOQK-KBMXLJTQSA-N 0 1 298.390 1.993 40 0 CDABMN O=C1NC(=O)[C@H](Cc2nnc(-c3ccccc3)o2)S1 ZINC000012579945 356310459 /nfs/dbraw/zinc/31/04/59/356310459.db2.gz BJQDXFAQGODLSI-QMMMGPOBSA-N 0 1 275.289 1.631 40 0 CDABMN COc1ccc(-n2nc3[nH]c4c(c(O)c-3c2=O)CCC4)cc1 ZINC000017024238 357617453 /nfs/dbraw/zinc/61/74/53/357617453.db2.gz NBFPBDBFPWFVKR-UHFFFAOYSA-N 0 1 297.314 1.504 40 0 CDABMN c1cc(CN2C[C@@H]3CN(c4cnccn4)CC[C@@H]3C2)n[nH]1 ZINC000096246223 358725348 /nfs/dbraw/zinc/72/53/48/358725348.db2.gz TXPOCHCOLVNAAX-CHWSQXEVSA-N 0 1 284.367 1.158 40 0 CDABMN O=Cc1cnc(NS(=O)(=O)c2ccc(F)cc2)nc1 ZINC000217379295 358997436 /nfs/dbraw/zinc/99/74/36/358997436.db2.gz FHFPMUHKWRHTSZ-UHFFFAOYSA-N 0 1 281.268 1.229 40 0 CDABMN CC(=O)c1c(O)cc(C)n(-c2ccccc2O)c1=O ZINC000016769692 366913957 /nfs/dbraw/zinc/91/39/57/366913957.db2.gz NUWLDSUARLBGLT-UHFFFAOYSA-N 0 1 259.261 1.760 40 0 CDABMN O=C(N[C@H]1CCc2nc[nH]c2C1)[C@@H]1COc2ccccc2C1 ZINC000332846128 284236870 /nfs/dbraw/zinc/23/68/70/284236870.db2.gz HJNIRVMWGDEFAQ-STQMWFEESA-N 0 1 297.358 1.635 40 0 CDABMN CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(Cl)cc1 ZINC000218468233 372829438 /nfs/dbraw/zinc/82/94/38/372829438.db2.gz KVMCSSHMWXSLEN-DCAQKATOSA-N 0 1 259.758 1.568 40 0 CDABMN COc1ccnc(CN2C[C@@H](C)N(C)[C@H](C)C2)c1OC ZINC000225598612 375206562 /nfs/dbraw/zinc/20/65/62/375206562.db2.gz SVFVMBQTUSDEGE-VXGBXAGGSA-N 0 1 279.384 1.623 40 0 CDABMN CCn1nccc1CNCc1cnn(CC(F)F)c1C ZINC000256050217 190003121 /nfs/dbraw/zinc/00/31/21/190003121.db2.gz DFDVQIVEYMHWFV-UHFFFAOYSA-N 0 1 283.326 1.963 40 0 CDABMN Cc1c(CNCc2cnn(CC(C)C)c2)cnn1C ZINC000256050208 190003220 /nfs/dbraw/zinc/00/32/20/190003220.db2.gz DEJWDVGVPXOLHR-UHFFFAOYSA-N 0 1 261.373 1.871 40 0 CDABMN Cc1cccc(C2(O)CCN([C@H]3COC[C@H]3O)CC2)c1 ZINC000257206593 190011658 /nfs/dbraw/zinc/01/16/58/190011658.db2.gz BECXQANKSLAAJU-LSDHHAIUSA-N 0 1 277.364 1.038 40 0 CDABMN COc1ccc([C@H]2CNCCN2C(=O)c2cccn2C)cc1 ZINC000257217075 190013828 /nfs/dbraw/zinc/01/38/28/190013828.db2.gz CXHBVUDRJRLDOH-MRXNPFEDSA-N 0 1 299.374 1.820 40 0 CDABMN Cc1c[nH]c([C@H]2CCCN(Cc3ccn(C)n3)C2)n1 ZINC000257223100 190014348 /nfs/dbraw/zinc/01/43/48/190014348.db2.gz DVWBAMDSSKXOQO-LBPRGKRZSA-N 0 1 259.357 1.831 40 0 CDABMN Cc1cccnc1CN1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257255665 190020447 /nfs/dbraw/zinc/02/04/47/190020447.db2.gz KIJSUFGULXWVTM-GJZGRUSLSA-N 0 1 262.353 1.506 40 0 CDABMN Fc1cnc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)nc1 ZINC000096064007 390912266 /nfs/dbraw/zinc/91/22/66/390912266.db2.gz MJQUWVYTUTYDIQ-LSDHHAIUSA-N 0 1 299.353 1.864 40 0 CDABMN CC1(C)O[C@]2(C)CC[C@H]1[C@@H](O)[C@H]2N1CCOCC1 ZINC000005459435 170101200 /nfs/dbraw/zinc/10/12/00/170101200.db2.gz KVVRWJSJKXCRTD-FMCLSXCISA-N 0 1 255.358 1.026 40 0 CDABMN O=C([O-])c1n[nH]c2c1C[N@H+](Cc1ccccc1)CC2 ZINC000072209776 176342957 /nfs/dbraw/zinc/34/29/57/176342957.db2.gz QXZGDFSFMMQRNL-UHFFFAOYSA-N 0 1 257.293 1.666 40 0 CDABMN O=C([O-])c1n[nH]c2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000072209776 176342959 /nfs/dbraw/zinc/34/29/59/176342959.db2.gz QXZGDFSFMMQRNL-UHFFFAOYSA-N 0 1 257.293 1.666 40 0 CDABMN CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C(F)(F)F)O1 ZINC000001463397 276177831 /nfs/dbraw/zinc/17/78/31/276177831.db2.gz QMYDXSKMMJARGU-UHFFFAOYSA-N 0 1 288.181 1.029 40 0 CDABMN O=c1c(Br)n[nH]c2cc3c(cc21)OCO3 ZINC000062723747 526323784 /nfs/dbraw/zinc/32/37/84/526323784.db2.gz HCIJAFFAJQEJDV-UHFFFAOYSA-N 0 1 269.054 1.827 40 0 CDABMN COc1cccc(CN2CCC3(CC(=O)N(C)O3)CC2)n1 ZINC001549161762 968052237 /nfs/dbraw/zinc/05/22/37/968052237.db2.gz KTWPUBGOWOZGHA-UHFFFAOYSA-N 0 1 291.351 1.219 40 0 CDABMN COc1ccccc1CNC[C@@H]1OCCc2cn(C)nc21 ZINC000096044282 185072006 /nfs/dbraw/zinc/07/20/06/185072006.db2.gz SLYZUHAITNOXIZ-HNNXBMFYSA-N 0 1 287.363 1.832 40 0 CDABMN Cc1ccc(OC[C@@]2(O)CCC[N@@H+](CCC(N)=O)C2)cc1 ZINC000585269198 342255170 /nfs/dbraw/zinc/25/51/70/342255170.db2.gz LJIOWSLJXGNRCX-MRXNPFEDSA-N 0 1 292.379 1.076 40 0 CDABMN CO[C@@]1(COc2ccc(F)cc2)CC[N@@H+](CC(=O)[O-])C1 ZINC000585273739 342255928 /nfs/dbraw/zinc/25/59/28/342255928.db2.gz DRSSGKQKKMSAML-AWEZNQCLSA-N 0 1 283.299 1.380 40 0 CDABMN O=C(NCCNCc1ccccn1)c1cccs1 ZINC000004451574 363242912 /nfs/dbraw/zinc/24/29/12/363242912.db2.gz HDXOHLGMGLVDRM-UHFFFAOYSA-N 0 1 261.350 1.663 40 0 CDABMN CSc1ccc(S(=O)(=O)NCCN(C)C)cc1 ZINC000013648251 356351763 /nfs/dbraw/zinc/35/17/63/356351763.db2.gz JUVGJDWBAMAESQ-UHFFFAOYSA-N 0 1 274.411 1.248 40 0 CDABMN Cc1occc1-c1n[nH]c(S[C@@H]2CCS(=O)(=O)C2)n1 ZINC000217340493 363511567 /nfs/dbraw/zinc/51/15/67/363511567.db2.gz ADUARQYGXGTCMD-MRVPVSSYSA-N 0 1 299.377 1.652 40 0 CDABMN C[N@@H+](CC(=O)[O-])Cc1cccc(Br)c1 ZINC000032110466 356831532 /nfs/dbraw/zinc/83/15/32/356831532.db2.gz NWOICKHMAWFBJE-UHFFFAOYSA-N 0 1 258.115 1.966 40 0 CDABMN C[N@H+](Cc1ccccc1)C[C@H]1CCCCN1C(=O)C[NH3+] ZINC000079415209 356994081 /nfs/dbraw/zinc/99/40/81/356994081.db2.gz DCCQCYZGIHGECG-OAHLLOKOSA-N 0 1 275.396 1.458 40 0 CDABMN C[C@H]1C[N@@H+](CC(=O)[O-])CCN1C(=O)OCc1ccccc1 ZINC000079420077 356996141 /nfs/dbraw/zinc/99/61/41/356996141.db2.gz QKWKECIYXNCWBZ-LBPRGKRZSA-N 0 1 292.335 1.414 40 0 CDABMN CN(C)C(=O)c1n[nH]c2c1CN(Cc1ccsc1)CC2 ZINC000096187375 358715536 /nfs/dbraw/zinc/71/55/36/358715536.db2.gz ZAKWYYKNLLBBIF-UHFFFAOYSA-N 0 1 290.392 1.731 40 0 CDABMN CSc1ccc(OCCN(C)[C@H]2CCN(C)C2=O)cc1 ZINC000075752574 360359828 /nfs/dbraw/zinc/35/98/28/360359828.db2.gz YLDXFHCQJLUTIN-AWEZNQCLSA-N 0 1 294.420 1.950 40 0 CDABMN COc1ccccc1-c1c(CN(C)C)nn(C)c1N ZINC000026511937 370728674 /nfs/dbraw/zinc/72/86/74/370728674.db2.gz BWFVNATUQUUPFT-UHFFFAOYSA-N 0 1 260.341 1.740 40 0 CDABMN c1nc2c(n1CC1CC1)[C@H](COCC1CC1)CNC2 ZINC000306124064 367314332 /nfs/dbraw/zinc/31/43/32/367314332.db2.gz BEQZLSDRVOAGSJ-ZDUSSCGKSA-N 0 1 261.369 1.907 40 0 CDABMN COc1ccc(NC(=O)[C@H]2CCc3[nH]c(C)nc3C2)cn1 ZINC000225520269 374652265 /nfs/dbraw/zinc/65/22/65/374652265.db2.gz NSKONBPQWHPXHT-JTQLQIEISA-N 0 1 286.335 1.865 40 0 CDABMN CCC[C@@H](C)[C@@H]1CCC[N@H+]1CC(=O)NCC(=O)[O-] ZINC000225569208 375164924 /nfs/dbraw/zinc/16/49/24/375164924.db2.gz PWNFWQRCPZUIAR-MNOVXSKESA-N 0 1 256.346 1.088 40 0 CDABMN Cc1cnn(CC(=O)N2CCC[C@@H](c3[nH]ncc3C)C2)c1 ZINC000257227752 190015814 /nfs/dbraw/zinc/01/58/14/190015814.db2.gz FQSSCOKVKSOFEH-CYBMUJFWSA-N 0 1 287.367 1.629 40 0 CDABMN O[C@@H]1CN(Cc2ccccn2)C[C@H]1Oc1ccccc1 ZINC000257234195 190017080 /nfs/dbraw/zinc/01/70/80/190017080.db2.gz GSNKWFUMZYNFKP-HZPDHXFCSA-N 0 1 270.332 1.706 40 0 CDABMN N[C@@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218041127 375780244 /nfs/dbraw/zinc/78/02/44/375780244.db2.gz QSGXPGZAIDUJBB-ZNMIVQPWSA-N 0 1 273.357 1.954 40 0 CDABMN Cc1nccc([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257266265 190023234 /nfs/dbraw/zinc/02/32/34/190023234.db2.gz MCFLOMZFKAULJO-ZDUSSCGKSA-N 0 1 259.313 1.082 40 0 CDABMN C[C@]1(C(=O)N(Cc2ccccc2)CC2CC2)CNCCO1 ZINC000257317416 190032696 /nfs/dbraw/zinc/03/26/96/190032696.db2.gz VJQWOBGZKFTWHS-QGZVFWFLSA-N 0 1 288.391 1.804 40 0 CDABMN CCC[C@@H](C(=O)Nc1n[nH]cc1Br)N(C)C ZINC000293981765 391661583 /nfs/dbraw/zinc/66/15/83/391661583.db2.gz RHZCLWCTJSFWDM-QMMMGPOBSA-N 0 1 289.177 1.841 40 0 CDABMN CCOc1cc(C=O)ccc1OCCN1CCN(C)CC1 ZINC000020131580 171019993 /nfs/dbraw/zinc/01/99/93/171019993.db2.gz KGNMPCXSDNMUBU-UHFFFAOYSA-N 0 1 292.379 1.524 40 0 CDABMN O=C(c1nccs1)C1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000072334837 176371000 /nfs/dbraw/zinc/37/10/00/176371000.db2.gz OPSWFWVNVGDXHD-UHFFFAOYSA-N 0 1 290.348 1.601 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cnc(C)cn2)C1 ZINC000072385473 176389996 /nfs/dbraw/zinc/38/99/96/176389996.db2.gz MCLRIHMFUDDQPN-LBPRGKRZSA-N 0 1 285.351 1.836 40 0 CDABMN COc1ncc(CN2CCC[C@H](c3n[nH]cc3C)C2)cn1 ZINC000072386215 176391731 /nfs/dbraw/zinc/39/17/31/176391731.db2.gz HMWQHTLEAORXJW-ZDUSSCGKSA-N 0 1 287.367 1.896 40 0 CDABMN Cc1cccc(C[C@@H]2COCCN(Cc3cnc[nH]3)C2)n1 ZINC000072388160 176393450 /nfs/dbraw/zinc/39/34/50/176393450.db2.gz SNJLXZYYVHZRHA-AWEZNQCLSA-N 0 1 286.379 1.804 40 0 CDABMN COc1cc(C(=O)N2CCN[C@@H](C)C2)cc(OC)c1OC ZINC000062708166 260236738 /nfs/dbraw/zinc/23/67/38/260236738.db2.gz ZCSWEVCEGLVTTL-JTQLQIEISA-N 0 1 294.351 1.146 40 0 CDABMN O=C1NC(=O)/C(=C\c2ccc(O)c(Br)c2)N1 ZINC000100289280 280278387 /nfs/dbraw/zinc/27/83/87/280278387.db2.gz XVZYUOXRDBSMPD-QPJJXVBHSA-N 0 1 283.081 1.335 40 0 CDABMN C[C@H]1C[N@@H+](CC(=O)[O-])CCN1C(=O)OC(C)(C)C ZINC000079420065 300241937 /nfs/dbraw/zinc/24/19/37/300241937.db2.gz BASWBFJSUVXIOZ-VIFPVBQESA-N 0 1 258.318 1.012 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2cccnc2)C1 ZINC000096057599 185077395 /nfs/dbraw/zinc/07/73/95/185077395.db2.gz HWGLGQLZEMMJIC-RRFJBIMHSA-N 0 1 289.379 1.149 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccnc2)C1 ZINC000096057599 185077396 /nfs/dbraw/zinc/07/73/96/185077396.db2.gz HWGLGQLZEMMJIC-RRFJBIMHSA-N 0 1 289.379 1.149 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccsc2)O1 ZINC000096057322 185077569 /nfs/dbraw/zinc/07/75/69/185077569.db2.gz FLWVQBGTGWDTLC-MCIONIFRSA-N 0 1 294.420 1.958 40 0 CDABMN CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096057322 185077570 /nfs/dbraw/zinc/07/75/70/185077570.db2.gz FLWVQBGTGWDTLC-MCIONIFRSA-N 0 1 294.420 1.958 40 0 CDABMN CC(=O)N1CC2(C1)C[C@H](COc1ccccn1)CCN2C ZINC000585103262 342212741 /nfs/dbraw/zinc/21/27/41/342212741.db2.gz SNUDTQFRZGGFRM-CQSZACIVSA-N 0 1 289.379 1.403 40 0 CDABMN CO[C@H]1CO[C@@]2(CCN(Cc3cccc(C)n3)C2)C1 ZINC000107225662 186163282 /nfs/dbraw/zinc/16/32/82/186163282.db2.gz FRKPEGTYIDCTHY-CABCVRRESA-N 0 1 262.353 1.770 40 0 CDABMN COc1cccc([C@H]2c3c(C)[nH]nc3C(=O)N2C)c1 ZINC000004909001 363265188 /nfs/dbraw/zinc/26/51/88/363265188.db2.gz GZFZVMLPXUCAOT-ZDUSSCGKSA-N 0 1 257.293 1.902 40 0 CDABMN CC(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F ZINC000001563850 355940154 /nfs/dbraw/zinc/94/01/54/355940154.db2.gz ZFHNTQVDJNYPFS-SNVBAGLBSA-N 0 1 259.227 1.865 40 0 CDABMN S=C([N-][NH+]=C1NCCCCN1)Nc1ccccc1 ZINC000001645680 355944502 /nfs/dbraw/zinc/94/45/02/355944502.db2.gz YPEOGSZCZINNHX-UHFFFAOYSA-N 0 1 263.370 1.217 40 0 CDABMN COc1ccccc1N1CCN(CCCO)CC1 ZINC000001664864 355944963 /nfs/dbraw/zinc/94/49/63/355944963.db2.gz NSLZHZKOVGVVEH-UHFFFAOYSA-N 0 1 250.342 1.200 40 0 CDABMN C[C@@H](CNC(=O)c1[nH]nc2c1C[C@H](C)CC2)n1cncn1 ZINC000012146904 356288805 /nfs/dbraw/zinc/28/88/05/356288805.db2.gz HOIGCRNUCIBFHY-ZJUUUORDSA-N 0 1 288.355 1.117 40 0 CDABMN CCCc1cc(CNC(=O)CN2CCC[C@@H](C)C2)on1 ZINC000019525436 356489520 /nfs/dbraw/zinc/48/95/20/356489520.db2.gz UUXOKHBPOOLXFD-GFCCVEGCSA-N 0 1 279.384 1.975 40 0 CDABMN Cc1ccn(C[C@H](C)NC(=O)c2[nH]nc3c2CCC3)n1 ZINC000019238034 356477904 /nfs/dbraw/zinc/47/79/04/356477904.db2.gz YTQCVNIGHMXGMR-JTQLQIEISA-N 0 1 273.340 1.222 40 0 CDABMN CC[C@H](OC[C@H](O)CN1CCN(C)CC1)c1ccccc1 ZINC000022030800 356598106 /nfs/dbraw/zinc/59/81/06/356598106.db2.gz CPMNUFSZWYXFOX-SJORKVTESA-N 0 1 292.423 1.763 40 0 CDABMN CCN(C[C@@H]1CC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410562 356992417 /nfs/dbraw/zinc/99/24/17/356992417.db2.gz FMYSCLJESCFOPD-LLVKDONJSA-N 0 1 286.372 1.650 40 0 CDABMN c1cc2n(n1)C[C@@H](COCC1CC1)CN([C@@H]1CCOC1)C2 ZINC000096189126 358714892 /nfs/dbraw/zinc/71/48/92/358714892.db2.gz YVKSCWZGGJNTKH-GOEBONIOSA-N 0 1 291.395 1.530 40 0 CDABMN COCCN1CCN(C[C@@H]2CCOC2)Cc2cccnc21 ZINC000096198868 358717397 /nfs/dbraw/zinc/71/73/97/358717397.db2.gz ACFLJYBPHMKKNZ-AWEZNQCLSA-N 0 1 291.395 1.387 40 0 CDABMN O=C(NCC1CC1)[C@@H]1C[C@H]2OCCN(CC3CC3)[C@@H]2C1 ZINC000096251676 358726725 /nfs/dbraw/zinc/72/67/25/358726725.db2.gz SFZDIZAQLUYLGL-RRFJBIMHSA-N 0 1 278.396 1.402 40 0 CDABMN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCOCC1 ZINC000024961675 364764511 /nfs/dbraw/zinc/76/45/11/364764511.db2.gz PPFBEMCQNCQKIB-UHFFFAOYSA-N 0 1 275.283 1.688 40 0 CDABMN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccn2)n2ncnc2N1 ZINC000013131895 373522992 /nfs/dbraw/zinc/52/29/92/373522992.db2.gz QWLKLALXNYURKH-CYBMUJFWSA-N 0 1 299.334 1.914 40 0 CDABMN CO[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2)CC[C@@H]1C ZINC000230242256 374030037 /nfs/dbraw/zinc/03/00/37/374030037.db2.gz PCBLDZHLBYGNHO-APHBMKBZSA-N 0 1 288.391 1.584 40 0 CDABMN COc1cc2ncc3c(c2cc1OC)NCCNC3=O ZINC000064873624 374240762 /nfs/dbraw/zinc/24/07/62/374240762.db2.gz DTHSMKXZRFBAHB-UHFFFAOYSA-N 0 1 273.292 1.407 40 0 CDABMN COC[C@H]1CCC[N@H+]([C@H](C(N)=O)c2ccccc2)C1 ZINC000079091119 374768831 /nfs/dbraw/zinc/76/88/31/374768831.db2.gz DFOPSTJBNIXSRJ-JSGCOSHPSA-N 0 1 262.353 1.571 40 0 CDABMN COC[C@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 ZINC000079091119 374768839 /nfs/dbraw/zinc/76/88/39/374768839.db2.gz DFOPSTJBNIXSRJ-JSGCOSHPSA-N 0 1 262.353 1.571 40 0 CDABMN c1cc(CC[C@@H]2CN(C3CCOCC3)CCO2)ncn1 ZINC000257205497 190011498 /nfs/dbraw/zinc/01/14/98/190011498.db2.gz AZIWDGJCPKWNPP-OAHLLOKOSA-N 0 1 277.368 1.289 40 0 CDABMN COc1ccc([C@@H]2CNCCN2C(=O)c2cccn2C)cc1 ZINC000257217074 190014288 /nfs/dbraw/zinc/01/42/88/190014288.db2.gz CXHBVUDRJRLDOH-INIZCTEOSA-N 0 1 299.374 1.820 40 0 CDABMN CN1CCC[C@@H]1c1ccnc(C(=O)NCc2ccnnc2)c1 ZINC000257248903 190020111 /nfs/dbraw/zinc/02/01/11/190020111.db2.gz JFTKQGNVYYAWOX-OAHLLOKOSA-N 0 1 297.362 1.568 40 0 CDABMN c1cc2nccc(C3CCN(Cc4cnccn4)CC3)n2n1 ZINC000257272536 190024032 /nfs/dbraw/zinc/02/40/32/190024032.db2.gz NCTIKIYOQMLPCO-UHFFFAOYSA-N 0 1 294.362 1.899 40 0 CDABMN FC(F)(F)CCN1CCOC[C@@H](Cc2ccncn2)C1 ZINC000257299301 190029359 /nfs/dbraw/zinc/02/93/59/190029359.db2.gz RPMLCZHINJPPGJ-NSHDSACASA-N 0 1 289.301 1.920 40 0 CDABMN CN1c2cc(Br)ccc2NS1(=O)=O ZINC000141453449 377486761 /nfs/dbraw/zinc/48/67/61/377486761.db2.gz ZCWOEEDQKXMJSG-UHFFFAOYSA-N 0 1 263.116 1.556 40 0 CDABMN COCC(=O)NCC1(CN2CCOCC2)CCCCC1 ZINC000081666626 177837586 /nfs/dbraw/zinc/83/75/86/177837586.db2.gz FYPWGTFECIRWFB-UHFFFAOYSA-N 0 1 284.400 1.032 40 0 CDABMN CNC(=O)c1sc2ccccc2c1[C@@H]1CNCCO1 ZINC000072344089 390627324 /nfs/dbraw/zinc/62/73/24/390627324.db2.gz RWSGZPZIKROELC-JTQLQIEISA-N 0 1 276.361 1.922 40 0 CDABMN COc1cc(C)c(S(=O)(=O)NCCN(C)C)c(C)c1 ZINC000074921849 390662064 /nfs/dbraw/zinc/66/20/64/390662064.db2.gz KMQAXCDSJVCQNU-UHFFFAOYSA-N 0 1 286.397 1.152 40 0 CDABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1N=C(C)OC1=O ZINC000005396953 170094955 /nfs/dbraw/zinc/09/49/55/170094955.db2.gz WVPXVMAXUAGYAT-OEMOTLHWSA-N 0 1 283.287 1.884 40 0 CDABMN Nc1nc(=O)c(N)c(Nc2ccc(Br)cc2)[nH]1 ZINC000008615071 170343009 /nfs/dbraw/zinc/34/30/09/170343009.db2.gz SRIOITFVGXRJSU-UHFFFAOYSA-N 0 1 296.128 1.440 40 0 CDABMN O=C([O-])c1cccc(OCCC[NH+]2CCOCC2)c1 ZINC000008731494 170351380 /nfs/dbraw/zinc/35/13/80/170351380.db2.gz ZTEIZSGNGNVWKM-UHFFFAOYSA-N 0 1 265.309 1.486 40 0 CDABMN CC1=C[C@@H](C)[C@H](C(=O)[O-])[C@@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000101308501 412103661 /nfs/dbraw/zinc/10/36/61/412103661.db2.gz WWKUJJPNJHOTEE-AGIUHOORSA-N 0 1 280.368 1.064 40 0 CDABMN Nc1cc(N)cc(-c2n[nH]c(-c3cccnc3)n2)c1 ZINC000040169630 174199611 /nfs/dbraw/zinc/19/96/11/174199611.db2.gz FJATUPDQUJVIQV-UHFFFAOYSA-N 0 1 252.281 1.698 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000072385870 176390355 /nfs/dbraw/zinc/39/03/55/176390355.db2.gz WIUWWUOQHGCNCR-NSHDSACASA-N 0 1 273.340 1.471 40 0 CDABMN NNc1ncc(Br)cc1Br ZINC000157315317 527286793 /nfs/dbraw/zinc/28/67/93/527286793.db2.gz SNLGJYTUIRNJDF-UHFFFAOYSA-N 0 1 266.924 1.892 40 0 CDABMN CCN1CCN(c2ncnc3c2C[C@H](C)CN3)CC1 ZINC000046087433 1166301539 /nfs/dbraw/zinc/30/15/39/1166301539.db2.gz IRRRVSQMVUBVFA-NSHDSACASA-N 0 1 261.373 1.223 40 0 CDABMN CCC(CC)C(=O)N1CC[C@@]2(CCN2CCOC)C1 ZINC000096075964 282149610 /nfs/dbraw/zinc/14/96/10/282149610.db2.gz SYDFNILOEUIRQG-OAHLLOKOSA-N 0 1 268.401 1.746 40 0 CDABMN CN1C[C@]2(CC1=O)COCCN(Cc1cccc(F)c1)C2 ZINC000585103427 342212702 /nfs/dbraw/zinc/21/27/02/342212702.db2.gz CFNXTBANYRJVDD-INIZCTEOSA-N 0 1 292.354 1.506 40 0 CDABMN COCCN1C[C@@H]2CCN(C(=O)c3c(C)noc3C)[C@@H]2C1 ZINC000585107668 342212987 /nfs/dbraw/zinc/21/29/87/342212987.db2.gz NOGZLSWUBBWLDB-QWHCGFSZSA-N 0 1 293.367 1.084 40 0 CDABMN O=C(CN1CCCCC[C@@H]1c1ccco1)N1CCNC1=O ZINC000076804179 362106277 /nfs/dbraw/zinc/10/62/77/362106277.db2.gz KFVICTNTLDFOBW-GFCCVEGCSA-N 0 1 291.351 1.749 40 0 CDABMN C[C@@]1(c2ccccc2)CCCN(CCNS(C)(=O)=O)C1 ZINC000079097508 362141565 /nfs/dbraw/zinc/14/15/65/362141565.db2.gz PNRBYJWFJMKGFS-OAHLLOKOSA-N 0 1 296.436 1.589 40 0 CDABMN CCOC(=O)c1c(Br)[nH]nc1NC(C)=O ZINC000138580711 342441785 /nfs/dbraw/zinc/44/17/85/342441785.db2.gz UPIXCTDPJSRTSW-UHFFFAOYSA-N 0 1 276.090 1.307 40 0 CDABMN CCOC(=O)CC[C@H]1CC[C@@H](C(=O)OCC)C1=O ZINC000001714633 355948698 /nfs/dbraw/zinc/94/86/98/355948698.db2.gz SCBMTIWAAWXRCL-NXEZZACHSA-N 0 1 256.298 1.488 40 0 CDABMN CCn1c(CN2CCN(C)CC2)nc2ccccc2c1=O ZINC000019524201 356489540 /nfs/dbraw/zinc/48/95/40/356489540.db2.gz ZIPILTYRCYZJIM-UHFFFAOYSA-N 0 1 286.379 1.164 40 0 CDABMN CCCc1cc(CNC(=O)CN2CCC[C@H](C)C2)on1 ZINC000019525437 356489887 /nfs/dbraw/zinc/48/98/87/356489887.db2.gz UUXOKHBPOOLXFD-LBPRGKRZSA-N 0 1 279.384 1.975 40 0 CDABMN CC[N@@H+](CC(=O)[O-])C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393374 356989317 /nfs/dbraw/zinc/98/93/17/356989317.db2.gz AFIMQSUSIMGKTK-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393374 356989321 /nfs/dbraw/zinc/98/93/21/356989321.db2.gz AFIMQSUSIMGKTK-HNNXBMFYSA-N 0 1 276.380 1.915 40 0 CDABMN CCCNC(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000046437991 357142829 /nfs/dbraw/zinc/14/28/29/357142829.db2.gz ZVZJIOBBVFCPKD-UHFFFAOYSA-N 0 1 276.384 1.970 40 0 CDABMN Cc1ccc(C(=O)NCCN2CCN(C)CC2)c(Cl)c1 ZINC000191163515 358116828 /nfs/dbraw/zinc/11/68/28/358116828.db2.gz OIHGYBLXXBTGAO-UHFFFAOYSA-N 0 1 295.814 1.626 40 0 CDABMN CN(C)Cc1[nH]nc2c1CCN(C(=O)c1cccnc1)C2 ZINC000096255838 358728761 /nfs/dbraw/zinc/72/87/61/358728761.db2.gz LIZIKUQSEXGQHG-UHFFFAOYSA-N 0 1 285.351 1.065 40 0 CDABMN CC1CCN(C(=O)C[N@@H+]2CCC[C@@]2(C)C(=O)[O-])CC1 ZINC000079488592 369852558 /nfs/dbraw/zinc/85/25/58/369852558.db2.gz LCPFZBIGAKGZPD-AWEZNQCLSA-N 0 1 268.357 1.184 40 0 CDABMN CC1CCN(C(=O)C[N@H+]2CCC[C@@]2(C)C(=O)[O-])CC1 ZINC000079488592 369852561 /nfs/dbraw/zinc/85/25/61/369852561.db2.gz LCPFZBIGAKGZPD-AWEZNQCLSA-N 0 1 268.357 1.184 40 0 CDABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)c1cccs1 ZINC000012530370 284192708 /nfs/dbraw/zinc/19/27/08/284192708.db2.gz QBYDIUFLMUERFJ-JTQLQIEISA-N 0 1 291.332 1.211 40 0 biogenic,in-vitro CDABMN C[C@@H](CC[NH+](C)C)NC(=O)c1cc(F)ccc1[O-] ZINC000080032099 374860778 /nfs/dbraw/zinc/86/07/78/374860778.db2.gz ZOGVWNFGGCIKRI-VIFPVBQESA-N 0 1 254.305 1.601 40 0 CDABMN Cc1nn(C)cc1CNCc1cnn(CC(C)C)c1 ZINC000256053825 190005163 /nfs/dbraw/zinc/00/51/63/190005163.db2.gz TUYGQWFTCVYMTD-UHFFFAOYSA-N 0 1 261.373 1.871 40 0 CDABMN COc1ccc(-c2ccc3nnc([C@H](C)N)n3n2)cc1 ZINC000217554751 375671253 /nfs/dbraw/zinc/67/12/53/375671253.db2.gz BPHBIHBUIOQBIA-VIFPVBQESA-N 0 1 269.308 1.820 40 0 CDABMN Cc1nccc(CN2CCC[C@H](c3cc[nH]n3)C2)n1 ZINC000257258579 190021918 /nfs/dbraw/zinc/02/19/18/190021918.db2.gz KUQHRENSRJSYQQ-LBPRGKRZSA-N 0 1 257.341 1.888 40 0 CDABMN C[C@]1(C(N)=O)CN(Cc2ccc3ccccc3c2)CCO1 ZINC000257301050 190030642 /nfs/dbraw/zinc/03/06/42/190030642.db2.gz RWUBTDHAVONRSZ-QGZVFWFLSA-N 0 1 284.359 1.916 40 0 CDABMN Cc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2)cc1 ZINC000133969980 375872093 /nfs/dbraw/zinc/87/20/93/375872093.db2.gz FPQOGKWWSFLHPJ-UHFFFAOYSA-N 0 1 292.364 1.652 40 0 CDABMN O=C(Cc1cccnc1)N1CCNC[C@@H]1c1ccccc1 ZINC000257319332 190033771 /nfs/dbraw/zinc/03/37/71/190033771.db2.gz VRXSTWMMCLFDLP-MRXNPFEDSA-N 0 1 281.359 1.797 40 0 CDABMN CNc1cccc([C@H]2CN(C(=O)c3cnc[nH]3)CCO2)n1 ZINC000257326599 190034683 /nfs/dbraw/zinc/03/46/83/190034683.db2.gz WXVGBTAYUVNOGM-GFCCVEGCSA-N 0 1 287.323 1.060 40 0 CDABMN CCc1n[nH]c(Sc2ccc(N)cc2C(=O)OC)n1 ZINC000070462440 377035620 /nfs/dbraw/zinc/03/56/20/377035620.db2.gz UHBWCPCCZKUHSH-UHFFFAOYSA-N 0 1 278.337 1.887 40 0 CDABMN CCc1nc(Sc2ccc(N)cc2C(=O)OC)n[nH]1 ZINC000070462440 377035624 /nfs/dbraw/zinc/03/56/24/377035624.db2.gz UHBWCPCCZKUHSH-UHFFFAOYSA-N 0 1 278.337 1.887 40 0 CDABMN CC[C@@H]([C@@H](N)c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524994 390539436 /nfs/dbraw/zinc/53/94/36/390539436.db2.gz IUGKMHOOMJXAFA-STQMWFEESA-N 0 1 271.382 1.908 40 0 CDABMN CN1CCN(c2ccc([C@H]3CCC[N@H+]3C)cn2)CC1 ZINC000072216508 390621098 /nfs/dbraw/zinc/62/10/98/390621098.db2.gz QWCOKQBOPGXDAF-CQSZACIVSA-N 0 1 260.385 1.600 40 0 CDABMN O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N1CCc1ccccc1 ZINC000286075008 391573294 /nfs/dbraw/zinc/57/32/94/391573294.db2.gz VRSKHYUYZZWDMZ-ZDUSSCGKSA-N 0 1 284.319 1.115 40 0 CDABMN COCc1cc(CC2(NC3CCC3)COC2)no1 ZINC000067897959 175801347 /nfs/dbraw/zinc/80/13/47/175801347.db2.gz IZKKEVGPGPJZHH-UHFFFAOYSA-N 0 1 252.314 1.275 40 0 biogenic,in-vitro CDABMN O=C(CSc1nc(-c2ccccn2)n[nH]1)NC1CC1 ZINC000072287060 176360269 /nfs/dbraw/zinc/36/02/69/176360269.db2.gz SBDVVOZGCNGJPG-UHFFFAOYSA-N 0 1 275.337 1.237 40 0 CDABMN C[N@H+]1CCCC[C@@]1(CCCc1cnccn1)C(=O)[O-] ZINC000072344227 176372409 /nfs/dbraw/zinc/37/24/09/176372409.db2.gz PVJRCQIEUWSCBK-CQSZACIVSA-N 0 1 263.341 1.738 40 0 CDABMN C=Cn1cc(CN2CCN(CCOC)CC2)c(C)n1 ZINC000072397824 176395625 /nfs/dbraw/zinc/39/56/25/176395625.db2.gz RNEILNPWZFECSO-UHFFFAOYSA-N 0 1 264.373 1.056 40 0 CDABMN CCN1CCCC[C@@H]1C(=O)NCc1cccc(C)n1 ZINC000078499302 177347652 /nfs/dbraw/zinc/34/76/52/177347652.db2.gz NYUAANDMCCVBGP-CQSZACIVSA-N 0 1 261.369 1.881 40 0 CDABMN C[C@@H]1CCCN(S(=O)(=O)c2ccsc2CN)C1 ZINC000015424082 287359254 /nfs/dbraw/zinc/35/92/54/287359254.db2.gz GMCRLPGIMVXHAG-SECBINFHSA-N 0 1 274.411 1.627 40 0 CDABMN CCN1C[C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 ZINC000257293284 276254030 /nfs/dbraw/zinc/25/40/30/276254030.db2.gz QOWOZISETLFMMZ-ZIAGYGMSSA-N 0 1 260.337 1.118 40 0 CDABMN c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)nc1 ZINC000096055852 720326698 /nfs/dbraw/zinc/32/66/98/720326698.db2.gz IUCBDPHUOVQHFF-CABCVRRESA-N 0 1 281.363 1.725 40 0 CDABMN C[C@@H]([NH3+])c1nc(-c2cc(Br)ccc2[O-])n[nH]1 ZINC000095534669 185005540 /nfs/dbraw/zinc/00/55/40/185005540.db2.gz VLIWRUBZNZVIEG-RXMQYKEDSA-N 0 1 283.129 1.960 40 0 CDABMN COc1ccccc1CNC[C@H]1OCCc2cn(C)nc21 ZINC000096044283 185071564 /nfs/dbraw/zinc/07/15/64/185071564.db2.gz SLYZUHAITNOXIZ-OAHLLOKOSA-N 0 1 287.363 1.832 40 0 CDABMN Clc1cnc2c(I)n[nH]c2n1 ZINC000238558839 362162828 /nfs/dbraw/zinc/16/28/28/362162828.db2.gz USJKPCMUIKHZAM-UHFFFAOYSA-N 0 1 280.456 1.611 40 0 CDABMN Cc1cccc(CN2CC[C@@H]3[C@H]2CC(=O)N3C(C)C)n1 ZINC000107251517 186164894 /nfs/dbraw/zinc/16/48/94/186164894.db2.gz ZMQNNQXKYCQABV-HUUCEWRRSA-N 0 1 273.380 1.974 40 0 CDABMN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CC[N@H+](C)C2 ZINC000003872661 356012214 /nfs/dbraw/zinc/01/22/14/356012214.db2.gz ASUTZQLVASHGKV-RVSPLBMKSA-N 0 1 287.359 1.850 40 0 biogenic CDABMN CN(C(=O)CN)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000079404152 356989437 /nfs/dbraw/zinc/98/94/37/356989437.db2.gz UAMBYWJSZMCXEZ-AWEZNQCLSA-N 0 1 261.369 1.068 40 0 CDABMN COC[C@@](C)(NC(=O)CN(C)C)c1ccccc1 ZINC000135166647 357742741 /nfs/dbraw/zinc/74/27/41/357742741.db2.gz KQJJXMAJCDJLLC-CQSZACIVSA-N 0 1 250.342 1.226 40 0 CDABMN C[C@H]1CC(C)(C)C[C@](CO)(NC(=O)CN(C)C)C1 ZINC000135278312 358146310 /nfs/dbraw/zinc/14/63/10/358146310.db2.gz BHEZIRZWZCRQBZ-SMDDNHRTSA-N 0 1 256.390 1.242 40 0 CDABMN Cc1cccnc1N1CC2(C1)CCN(Cc1cnn(C)c1)C2 ZINC000096202665 358719059 /nfs/dbraw/zinc/71/90/59/358719059.db2.gz FFGZXSBCQOEMAS-UHFFFAOYSA-N 0 1 297.406 1.836 40 0 CDABMN Cc1cccc(CN2CCc3ncnc(N(C)C)c3CC2)n1 ZINC000096255393 358728857 /nfs/dbraw/zinc/72/88/57/358728857.db2.gz LXAHKWSSUABQPX-UHFFFAOYSA-N 0 1 297.406 1.847 40 0 CDABMN C[NH+](C)CCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062718613 358781514 /nfs/dbraw/zinc/78/15/14/358781514.db2.gz YAXALKJFFFVFQV-UHFFFAOYSA-N 0 1 286.759 1.455 40 0 CDABMN CCS(=O)(=O)Nc1cc(-c2ccccc2)[nH]n1 ZINC000032610922 359686792 /nfs/dbraw/zinc/68/67/92/359686792.db2.gz SMMXBGHNGWWQGF-UHFFFAOYSA-N 0 1 251.311 1.838 40 0 CDABMN CO[C@H](C)CNS(=O)(=O)c1c(Cl)ccc(F)c1F ZINC000287328795 369165285 /nfs/dbraw/zinc/16/52/85/369165285.db2.gz KSUNZWLAWASIKI-ZCFIWIBFSA-N 0 1 299.726 1.931 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NC[C@@H]1CCCO1)C2 ZINC000225516778 374647548 /nfs/dbraw/zinc/64/75/48/374647548.db2.gz ZWSDWXVUDPAPAN-MNOVXSKESA-N 0 1 263.341 1.118 40 0 CDABMN Cc1nn(C)cc1CNCc1cnn(CC(F)(F)F)c1 ZINC000256050342 190003017 /nfs/dbraw/zinc/00/30/17/190003017.db2.gz DRNVIIFDIVNTCI-UHFFFAOYSA-N 0 1 287.289 1.777 40 0 CDABMN C[C@]1(O)CCN(Cc2cnc[nH]2)C[C@@H]1Oc1ccccc1 ZINC000257211606 190012570 /nfs/dbraw/zinc/01/25/70/190012570.db2.gz BZNBPLWDQKBCFF-HOTGVXAUSA-N 0 1 287.363 1.814 40 0 CDABMN Cn1nccc1CCC(=O)N1CCNC[C@H]1c1ccccc1 ZINC000257258876 190021777 /nfs/dbraw/zinc/02/17/77/190021777.db2.gz KVWIBZRGYGUIMG-INIZCTEOSA-N 0 1 298.390 1.526 40 0 CDABMN Nc1nccnc1C[C@@H]1CCCN(Cc2cncnc2)C1 ZINC000257309740 190030922 /nfs/dbraw/zinc/03/09/22/190030922.db2.gz UCFKLSBTMMAQSW-LBPRGKRZSA-N 0 1 284.367 1.304 40 0 CDABMN O=C([O-])c1ccccc1C[N@@H+]1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257306469 190031212 /nfs/dbraw/zinc/03/12/12/190031212.db2.gz SUJAKWJYSDHHGL-HOCLYGCPSA-N 0 1 291.347 1.501 40 0 CDABMN Cc1cc(C(=O)N2CCOC[C@@H]2c2[nH]ncc2C)no1 ZINC000257343154 190037957 /nfs/dbraw/zinc/03/79/57/190037957.db2.gz ZRRZRCWLLBDVOU-LLVKDONJSA-N 0 1 276.296 1.228 40 0 CDABMN COCC[C@@H]1CCOC2(CN(C3CCOCC3)C2)C1 ZINC000247816929 285151424 /nfs/dbraw/zinc/15/14/24/285151424.db2.gz BQKZAJHVKKWNOF-CYBMUJFWSA-N 0 1 269.385 1.683 40 0 CDABMN CN(C)C(=O)[C@]1(C)CN(CCc2ccccc2)CCO1 ZINC000072379287 390628183 /nfs/dbraw/zinc/62/81/83/390628183.db2.gz YWSWLULBZMRJND-INIZCTEOSA-N 0 1 276.380 1.408 40 0 CDABMN Cc1ccc(N2CC[C@H]3OCCN(C)[C@@H]3CC2)nn1 ZINC000096082181 292138957 /nfs/dbraw/zinc/13/89/57/292138957.db2.gz RUAFSQMCKDJSHL-CHWSQXEVSA-N 0 1 262.357 1.084 40 0 CDABMN COc1cc2cccnc2c(NS(C)(=O)=O)c1 ZINC000008778891 170355746 /nfs/dbraw/zinc/35/57/46/170355746.db2.gz OUPXOFRFEUUSDR-UHFFFAOYSA-N 0 1 252.295 1.615 40 0 CDABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNCc1ccc(CO)o1 ZINC000039560680 174170278 /nfs/dbraw/zinc/17/02/78/174170278.db2.gz FTSFPPXHMMUANZ-MELADBBJSA-N 0 1 278.396 1.982 40 0 biogenic,in-vitro CDABMN Cc1noc(CNS(=O)(=O)c2ccc(Cl)s2)n1 ZINC000044455365 175176656 /nfs/dbraw/zinc/17/66/56/175176656.db2.gz KGCQPQNEGWIWPH-UHFFFAOYSA-N 0 1 293.757 1.571 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1ccn(C)n1 ZINC000072364216 176378639 /nfs/dbraw/zinc/37/86/39/176378639.db2.gz GECGBCBQGUNOBF-LLVKDONJSA-N 0 1 259.313 1.429 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)Cn1cccn1 ZINC000072364441 176379487 /nfs/dbraw/zinc/37/94/87/176379487.db2.gz QVFFKBUUBBSKPQ-NSHDSACASA-N 0 1 259.313 1.278 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1cnccc1C ZINC000257320057 302329442 /nfs/dbraw/zinc/32/94/42/302329442.db2.gz VVDUVKVSGWBLDT-AWEZNQCLSA-N 0 1 272.352 1.995 40 0 CDABMN Cc1ncsc1CN1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O ZINC000682556431 483286160 /nfs/dbraw/zinc/28/61/60/483286160.db2.gz JBNZVESHSFILGY-UMNHJUIQSA-N 0 1 265.382 1.537 40 0 CDABMN O=C1CC2(CN(Cc3cnc[nH]3)C2)ON1Cc1ccccc1 ZINC001549161229 968052480 /nfs/dbraw/zinc/05/24/80/968052480.db2.gz FVVYTAXSHZZCIJ-UHFFFAOYSA-N 0 1 298.346 1.328 40 0 CDABMN CCOCC(=O)N1CC[C@H]2[C@@H]1CCN2Cc1ccccn1 ZINC000096064027 185083790 /nfs/dbraw/zinc/08/37/90/185083790.db2.gz VXLFBMKHSFVVRJ-GJZGRUSLSA-N 0 1 289.379 1.293 40 0 CDABMN COCC[C@@H]1CO[C@]2(CCN(Cc3[nH]cnc3C)C2)C1 ZINC000096072071 185087553 /nfs/dbraw/zinc/08/75/53/185087553.db2.gz ANNNFYNOQVMSNQ-DZGCQCFKSA-N 0 1 279.384 1.736 40 0 CDABMN Cc1cnc(C(=O)NCc2nc3ccc(F)cc3[nH]2)cn1 ZINC000080869915 362200680 /nfs/dbraw/zinc/20/06/80/362200680.db2.gz NBMSNCBXFYQWHI-UHFFFAOYSA-N 0 1 285.282 1.730 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2cccc(F)c2)n1 ZINC000085385942 179046214 /nfs/dbraw/zinc/04/62/14/179046214.db2.gz YPTNVKOOWNVBJG-UHFFFAOYSA-N 0 1 265.244 1.700 40 0 CDABMN Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3Cc2ccco2)cn1 ZINC000108431224 186216206 /nfs/dbraw/zinc/21/62/06/186216206.db2.gz FHXPBCCMXDUKCI-KGLIPLIRSA-N 0 1 286.335 1.393 40 0 CDABMN CN(C)C(=O)[C@H]1CN(Cc2ccccc2F)[C@@H]2CCO[C@@H]21 ZINC000108529389 186221822 /nfs/dbraw/zinc/22/18/22/186221822.db2.gz OTBUJYHYUUJLLE-NWANDNLSSA-N 0 1 292.354 1.503 40 0 CDABMN O=S(=O)(Nc1ncc(Cl)cn1)c1ccccc1 ZINC000001592000 355941219 /nfs/dbraw/zinc/94/12/19/355941219.db2.gz FNOACBIVJAPUHB-UHFFFAOYSA-N 0 1 269.713 1.931 40 0 CDABMN CCOC(=O)CC[C@@H]1CC[C@@H](C(=O)OCC)C1=O ZINC000001714634 355949162 /nfs/dbraw/zinc/94/91/62/355949162.db2.gz SCBMTIWAAWXRCL-VHSXEESVSA-N 0 1 256.298 1.488 40 0 CDABMN COc1cc(/C=C2\NC(=O)NC2=O)ccc1OC(C)C ZINC000015012693 356404017 /nfs/dbraw/zinc/40/40/17/356404017.db2.gz DJVQMSTYOOFMAY-POHAHGRESA-N 0 1 276.292 1.663 40 0 CDABMN Nc1nc(=O)c(N)c(Nc2ccc(Cl)c(Cl)c2)[nH]1 ZINC000016982833 356450073 /nfs/dbraw/zinc/45/00/73/356450073.db2.gz IJNXJHNKSQQGOL-UHFFFAOYSA-N 0 1 286.122 1.985 40 0 CDABMN CCn1cc(C2=Nc3ccccc3S(=O)(=O)N2)cn1 ZINC000019524887 356489828 /nfs/dbraw/zinc/48/98/28/356489828.db2.gz XFOHBFXJQGRDRD-UHFFFAOYSA-N 0 1 276.321 1.273 40 0 CDABMN O=C1NC(=O)/C(=C/c2ccc(Br)o2)N1 ZINC000032109636 356774249 /nfs/dbraw/zinc/77/42/49/356774249.db2.gz VIBHKRDRSODZGZ-HYXAFXHYSA-N 0 1 257.043 1.222 40 0 CDABMN CN(C[C@H]1CCCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404163 356989033 /nfs/dbraw/zinc/98/90/33/356989033.db2.gz KBZJWKHZJFYMLV-OAHLLOKOSA-N 0 1 275.396 1.458 40 0 CDABMN C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCN1 ZINC000062664791 357477782 /nfs/dbraw/zinc/47/77/82/357477782.db2.gz WBQCLHCWZXZFBC-JTQLQIEISA-N 0 1 268.744 1.539 40 0 CDABMN Cc1cc(N2CCO[C@H](c3ccccn3)C2)nc(N)n1 ZINC000072388047 357831828 /nfs/dbraw/zinc/83/18/28/357831828.db2.gz IKYCIQPZPBIWHE-LBPRGKRZSA-N 0 1 271.324 1.340 40 0 CDABMN CN(C)Cc1cncc2c1CCN(C(=O)[C@H]1CCOC1)C2 ZINC000096189461 358715970 /nfs/dbraw/zinc/71/59/70/358715970.db2.gz CSYQNFUVTWODKY-LBPRGKRZSA-N 0 1 289.379 1.064 40 0 CDABMN CO[C@@H]1CCN(Cc2ccc(C)o2)[C@H]2CCO[C@@H]21 ZINC000096218797 358721817 /nfs/dbraw/zinc/72/18/17/358721817.db2.gz UVDHSLAJOFDNTH-MJBXVCDLSA-N 0 1 251.326 1.966 40 0 CDABMN CC(=O)Nc1cc(N2CCN(C)CC2)c(N)cc1Cl ZINC000045891714 360034709 /nfs/dbraw/zinc/03/47/09/360034709.db2.gz CUTCSSXRBWNQLV-UHFFFAOYSA-N 0 1 282.775 1.632 40 0 CDABMN Nc1cnc2ccc(I)cn12 ZINC000238602411 360470175 /nfs/dbraw/zinc/47/01/75/360470175.db2.gz BGWAUROVCUOSKS-UHFFFAOYSA-N 0 1 259.050 1.521 40 0 CDABMN Cn1cnc2c1[C@@H](COCc1cccnc1)CNC2 ZINC000306134650 367314870 /nfs/dbraw/zinc/31/48/70/367314870.db2.gz NUKOYRZHHXJUAA-GFCCVEGCSA-N 0 1 258.325 1.219 40 0 CDABMN CCOC[C@H](NCc1nnc2n1CCCC2)C(C)C ZINC000233781421 189820189 /nfs/dbraw/zinc/82/01/89/189820189.db2.gz HJPBZUMYQQUWSG-LBPRGKRZSA-N 0 1 266.389 1.765 40 0 CDABMN O=C(NCCc1ccncc1)[C@H]1CCc2[nH]cnc2C1 ZINC000225511231 374625768 /nfs/dbraw/zinc/62/57/68/374625768.db2.gz NLDRMCYJODOFNF-LBPRGKRZSA-N 0 1 270.336 1.269 40 0 CDABMN O=C(NCCc1ccncc1)[C@@H]1CCc2[nH]cnc2C1 ZINC000225511199 374626866 /nfs/dbraw/zinc/62/68/66/374626866.db2.gz NLDRMCYJODOFNF-GFCCVEGCSA-N 0 1 270.336 1.269 40 0 CDABMN CCOC(=O)c1sc(N(C)Cc2nnc[nH]2)nc1C ZINC000225714597 375189261 /nfs/dbraw/zinc/18/92/61/375189261.db2.gz YLFAUKOXFLJWFC-UHFFFAOYSA-N 0 1 281.341 1.383 40 0 CDABMN Cn1cc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1 ZINC000257210210 190012351 /nfs/dbraw/zinc/01/23/51/190012351.db2.gz BTQWUVZYPKCXSJ-MRXNPFEDSA-N 0 1 270.380 1.909 40 0 CDABMN O=C(CN1CC[C@H](c2cc[nH]n2)C1)N1CCCCC1 ZINC000257241691 190018573 /nfs/dbraw/zinc/01/85/73/190018573.db2.gz HZDULNDSBHJQJT-LBPRGKRZSA-N 0 1 262.357 1.212 40 0 CDABMN O=C1NC(=O)/C(=C\c2cc3c(cc2Cl)OCO3)N1 ZINC000059224515 296356605 /nfs/dbraw/zinc/35/66/05/296356605.db2.gz HNDLQUAWRBWDAO-LREOWRDNSA-N 0 1 266.640 1.249 40 0 CDABMN CN1CCN(c2ncccc2[C@@H]2CCCN2C=O)CC1 ZINC000072216569 390622090 /nfs/dbraw/zinc/62/20/90/390622090.db2.gz CUADYKQTUIGDCZ-AWEZNQCLSA-N 0 1 274.368 1.127 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)Cn2cccn2)C1 ZINC000072386087 176391141 /nfs/dbraw/zinc/39/11/41/176391141.db2.gz KQZCTOFJJBCHJI-LBPRGKRZSA-N 0 1 273.340 1.321 40 0 CDABMN CC[C@H]1COC(C)(C)CN1C(=O)[C@H]1CCCN1C ZINC000652760105 424031187 /nfs/dbraw/zinc/03/11/87/424031187.db2.gz TYPUFMAWVZQINL-NWDGAFQWSA-N 0 1 254.374 1.497 40 0 CDABMN CNC(=O)C1(N2CCC[C@H]2C(=O)NC2CC2)CCCCC1 ZINC000096113081 265329683 /nfs/dbraw/zinc/32/96/83/265329683.db2.gz MHBKKFKAKAUFKK-ZDUSSCGKSA-N 0 1 293.411 1.178 40 0 biogenic,in-vitro CDABMN CCOC[C@H]1CCOC12CN(C1CCOCC1)C2 ZINC000253382457 279751754 /nfs/dbraw/zinc/75/17/54/279751754.db2.gz IGNDOWFNGNDRID-GFCCVEGCSA-N 0 1 255.358 1.293 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ncoc1C ZINC000257239168 302329568 /nfs/dbraw/zinc/32/95/68/302329568.db2.gz HOESLNSLJSFGKT-JTQLQIEISA-N 0 1 276.296 1.228 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1scnc1C ZINC000257238754 302329636 /nfs/dbraw/zinc/32/96/36/302329636.db2.gz HMKCAWBWURRZJP-JTQLQIEISA-N 0 1 292.364 1.697 40 0 CDABMN CCOC(=O)c1cc(NC)ccc1N1CCN(C)CC1 ZINC000226277877 535679470 /nfs/dbraw/zinc/67/94/70/535679470.db2.gz VLHOZDAVOJWBLR-UHFFFAOYSA-N 0 1 277.368 1.657 40 0 CDABMN CCc1nc([C@@H](N)c2ccc(OC)c(OC)c2)n[nH]1 ZINC000095533873 185005721 /nfs/dbraw/zinc/00/57/21/185005721.db2.gz LXFKFCJVLATGLP-LBPRGKRZSA-N 0 1 262.313 1.432 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccco2)O1 ZINC000096057467 185077483 /nfs/dbraw/zinc/07/74/83/185077483.db2.gz DWFSVMPAEBHBBL-MGPQQGTHSA-N 0 1 278.352 1.490 40 0 CDABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096057467 185077484 /nfs/dbraw/zinc/07/74/84/185077484.db2.gz DWFSVMPAEBHBBL-MGPQQGTHSA-N 0 1 278.352 1.490 40 0 CDABMN C[C@@H](CO)N1CCN(c2cnc3ccccc3n2)CC1 ZINC000078495638 362112168 /nfs/dbraw/zinc/11/21/68/362112168.db2.gz DTEGLVJMAAKVJI-LBPRGKRZSA-N 0 1 272.352 1.133 40 0 CDABMN Cn1ccnc1CN1CCCC[C@]2(C)NC(=O)CC[C@H]12 ZINC000257209872 362578309 /nfs/dbraw/zinc/57/83/09/362578309.db2.gz BSFNDIKGAKSMFS-WFASDCNBSA-N 0 1 276.384 1.443 40 0 CDABMN CC1CCN(CC(=O)N[C@@H](CO)c2ccccc2)CC1 ZINC000225560376 356162632 /nfs/dbraw/zinc/16/26/32/356162632.db2.gz FFKWMUOFZJMDHQ-HNNXBMFYSA-N 0 1 276.380 1.568 40 0 CDABMN Cc1nc2ccc(NC(=O)Cn3nc(C)ccc3=O)cc2[nH]1 ZINC000019131132 356475813 /nfs/dbraw/zinc/47/58/13/356475813.db2.gz LLRSFWOJUCGJSU-UHFFFAOYSA-N 0 1 297.318 1.375 40 0 CDABMN CC[C@@H](OC[C@H](O)CN1CCN(C)CC1)c1ccccc1 ZINC000022030803 356598069 /nfs/dbraw/zinc/59/80/69/356598069.db2.gz CPMNUFSZWYXFOX-IAGOWNOFSA-N 0 1 292.423 1.763 40 0 CDABMN C[N@H+](CC(=O)[O-])C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392324 356989048 /nfs/dbraw/zinc/98/90/48/356989048.db2.gz LFPJEBZZLOEOJX-SNVBAGLBSA-N 0 1 272.345 1.260 40 0 CDABMN c1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)co1 ZINC000096056325 358707322 /nfs/dbraw/zinc/70/73/22/358707322.db2.gz FFLKAVBGSXBNGQ-HRCADAONSA-N 0 1 292.379 1.344 40 0 CDABMN Cc1cc(O)n(Cc2ccccc2)c(=O)c1C(N)=O ZINC000100927514 358838032 /nfs/dbraw/zinc/83/80/32/358838032.db2.gz HVLHKQSHWCCHNT-UHFFFAOYSA-N 0 1 258.277 1.010 40 0 CDABMN Cc1ccc(NC(=O)NCCC2=CNC(=O)N[C@H]2O)cc1 ZINC000225222249 359561545 /nfs/dbraw/zinc/56/15/45/359561545.db2.gz ATJKPLJZHZJMMN-LBPRGKRZSA-N 0 1 290.323 1.226 40 0 CDABMN Cn1ccc(S(=O)(=O)N[C@@](C)(C2CC2)C(F)(F)F)n1 ZINC000330013577 202581443 /nfs/dbraw/zinc/58/14/43/202581443.db2.gz ADHWVEGSMZMWLS-VIFPVBQESA-N 0 1 297.302 1.429 40 0 CDABMN COc1cc(Cl)c(/C=C2/NC(=O)NC2=O)cc1OC ZINC000000033925 364100659 /nfs/dbraw/zinc/10/06/59/364100659.db2.gz LGUINOKTQAPBQI-FPYGCLRLSA-N 0 1 282.683 1.538 40 0 CDABMN O=C(N[C@H]1CN2CCC1CC2)c1cc(-c2ccccn2)n[nH]1 ZINC000012116534 284244643 /nfs/dbraw/zinc/24/46/43/284244643.db2.gz YZTCBDVMHHFNTC-HNNXBMFYSA-N 0 1 297.362 1.296 40 0 CDABMN CC(C)(C)OC(=O)N[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079410412 372359309 /nfs/dbraw/zinc/35/93/09/372359309.db2.gz XLJZVODYVORIOT-VIFPVBQESA-N 0 1 258.318 1.060 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1ccccn1)C2 ZINC000225517900 374647447 /nfs/dbraw/zinc/64/74/47/374647447.db2.gz VRPRQIDFPIDAPO-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN COC(=O)CCN(C(=O)c1cc(C(C)C)[nH]n1)C(C)C ZINC000079050807 374763756 /nfs/dbraw/zinc/76/37/56/374763756.db2.gz AVURMDAFQQRMHX-UHFFFAOYSA-N 0 1 281.356 1.947 40 0 CDABMN COc1cccc(NC(=O)NCc2n[nH]c(C)n2)c1 ZINC000079358786 374795520 /nfs/dbraw/zinc/79/55/20/374795520.db2.gz MBFQEQRLGDTIHM-UHFFFAOYSA-N 0 1 261.285 1.443 40 0 CDABMN CCn1cc(CNCc2cnn(CC(F)F)c2)c(C)n1 ZINC000256052576 190004259 /nfs/dbraw/zinc/00/42/59/190004259.db2.gz NWXDBFNMMRWLCS-UHFFFAOYSA-N 0 1 283.326 1.963 40 0 CDABMN Cc1ccccc1-c1cc(NC(=O)[C@H]2CNCCO2)n[nH]1 ZINC000257197928 190010285 /nfs/dbraw/zinc/01/02/85/190010285.db2.gz NOXNCKBVQUXONU-CYBMUJFWSA-N 0 1 286.335 1.312 40 0 CDABMN Cn1nccc1CN1CCC(c2ccn3nccc3n2)CC1 ZINC000257232103 190016999 /nfs/dbraw/zinc/01/69/99/190016999.db2.gz GJLJXLQMJDNBSZ-UHFFFAOYSA-N 0 1 296.378 1.842 40 0 CDABMN Cc1cc(-n2cc(C(=O)[O-])nn2)c2ccccc2[nH+]1 ZINC000218790156 375896579 /nfs/dbraw/zinc/89/65/79/375896579.db2.gz WNTFZHIIHRJKFQ-UHFFFAOYSA-N 0 1 254.249 1.822 40 0 CDABMN CC[C@@](C)(NCCn1cncn1)c1nccs1 ZINC000072684987 390896109 /nfs/dbraw/zinc/89/61/09/390896109.db2.gz PZWPRRJZXKUXFV-LLVKDONJSA-N 0 1 251.359 1.650 40 0 CDABMN CCN(CC)c1ncc(CN[C@@H]2CCCNC2=O)s1 ZINC000019526521 391324397 /nfs/dbraw/zinc/32/43/97/391324397.db2.gz YCJWHIAEUQOGRY-LLVKDONJSA-N 0 1 282.413 1.358 40 0 CDABMN COCCN1CCN(C[C@H]2CCOC2)Cc2cccnc21 ZINC000247814106 391420802 /nfs/dbraw/zinc/42/08/02/391420802.db2.gz ACFLJYBPHMKKNZ-CQSZACIVSA-N 0 1 291.395 1.387 40 0 CDABMN O=C(N[C@H]1CCc2nc[nH]c2C1)[C@@H]1CCc2ccccc2O1 ZINC000333117917 391855985 /nfs/dbraw/zinc/85/59/85/391855985.db2.gz HSPJXJLXTDXVGZ-LRDDRELGSA-N 0 1 297.358 1.777 40 0 CDABMN CCOC(=O)C1=C(O)CN(c2ccc(C)cc2)C1=O ZINC000040176381 174201440 /nfs/dbraw/zinc/20/14/40/174201440.db2.gz CCMHSBYTTCJXSY-UHFFFAOYSA-N 0 1 261.277 1.717 40 0 CDABMN Cc1[nH]ncc1CCCNC(=O)Nc1ccccn1 ZINC000071925823 176301673 /nfs/dbraw/zinc/30/16/73/176301673.db2.gz SGNVKMCZTBLAAH-UHFFFAOYSA-N 0 1 259.313 1.867 40 0 CDABMN CN(C)C(=O)c1cn[nH]c1[C@H]1CCCN1Cc1cccnc1 ZINC000072351372 176374506 /nfs/dbraw/zinc/37/45/06/176374506.db2.gz YIRHFBLWYFYVIX-CQSZACIVSA-N 0 1 299.378 1.844 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1c[nH]nc1C ZINC000072364166 176379057 /nfs/dbraw/zinc/37/90/57/176379057.db2.gz FOBZCHZHZFNJBE-LLVKDONJSA-N 0 1 259.313 1.727 40 0 CDABMN Cc1nc([C@@H]2CCCN(C)C2)ncc1C(=O)N(C)C ZINC000072370067 176384313 /nfs/dbraw/zinc/38/43/13/176384313.db2.gz SMKVSZIJBJFFBH-LLVKDONJSA-N 0 1 262.357 1.296 40 0 CDABMN Cc1ccn(CCC(=O)N2CC[C@@H](c3[nH]ncc3C)C2)n1 ZINC000072385645 176390320 /nfs/dbraw/zinc/39/03/20/176390320.db2.gz GSYWZARJBVGEBV-CYBMUJFWSA-N 0 1 287.367 1.629 40 0 CDABMN COc1ccc(CN[C@@H]2CCC(=O)NC2)c(Cl)c1OC ZINC000078605085 177359303 /nfs/dbraw/zinc/35/93/03/177359303.db2.gz AXJCCUXNPHYZPO-SNVBAGLBSA-N 0 1 298.770 1.725 40 0 CDABMN CCn1nc(C)c2nc(C)nc(N3CCN(C)CC3)c21 ZINC000057312595 276722645 /nfs/dbraw/zinc/72/26/45/276722645.db2.gz ZDUILFGAVRQYJG-UHFFFAOYSA-N 0 1 274.372 1.215 40 0 CDABMN CN1Cc2cccn2C[C@@H](OCc2ccccn2)C1 ZINC000248140149 277213174 /nfs/dbraw/zinc/21/31/74/277213174.db2.gz QABPXBSHNGWTSY-HNNXBMFYSA-N 0 1 257.337 1.914 40 0 CDABMN CNC(=O)[C@H]1CCCN1Cc1ccccc1N(C)C ZINC000075649351 277251901 /nfs/dbraw/zinc/25/19/01/277251901.db2.gz GTNJVGGWOCTEMC-CQSZACIVSA-N 0 1 261.369 1.463 40 0 CDABMN Cc1cccc(N2CCC[C@@H](CN3CCOCC3)C2)n1 ZINC000157534205 281226654 /nfs/dbraw/zinc/22/66/54/281226654.db2.gz HCMUEQPGEAZINA-HNNXBMFYSA-N 0 1 275.396 1.939 40 0 CDABMN C[NH2+]CCCNCc1cn(CC(=O)[O-])c2ccccc12 ZINC000062718614 327915551 /nfs/dbraw/zinc/91/55/51/327915551.db2.gz RHHZPWUKVDEZMO-UHFFFAOYSA-N 0 1 275.352 1.425 40 0 CDABMN C[N@@H+](CCO)[C@@H](C(=O)[O-])c1cccc(Br)c1 ZINC000833693682 605200469 /nfs/dbraw/zinc/20/04/69/605200469.db2.gz LRGFVXGDWUCIRU-SNVBAGLBSA-N 0 1 288.141 1.499 40 0 CDABMN CCOC(=O)[C@@H](C)N1CC[C@H]2C(=O)CCCC[C@@H]21 ZINC001547139831 967458612 /nfs/dbraw/zinc/45/86/12/967458612.db2.gz SIHSXNRSSWYSFM-UTUOFQBUSA-N 0 1 253.342 1.772 40 0 CDABMN COCc1nnc2n1CCN(Cc1ccc(C)o1)[C@@H](C)C2 ZINC000585097703 342211566 /nfs/dbraw/zinc/21/15/66/342211566.db2.gz MWMCIZTTZVEKJK-NSHDSACASA-N 0 1 290.367 1.773 40 0 CDABMN COCc1ccc([C@H]2CCCN2C[C@@](C)(O)C(C)=O)o1 ZINC000332386905 362500220 /nfs/dbraw/zinc/50/02/20/362500220.db2.gz QCEOFVMKDGVYEC-UKRRQHHQSA-N 0 1 281.352 1.903 40 0 CDABMN O=C(CNCCO)Nc1cccc(OC(F)(F)F)c1 ZINC000090741298 180034979 /nfs/dbraw/zinc/03/49/79/180034979.db2.gz XMZWDWKEOIVJAZ-UHFFFAOYSA-N 0 1 278.230 1.106 40 0 CDABMN COc1ccc(Br)cc1/C=C1/NC(=O)NC1=O ZINC000108885948 186234114 /nfs/dbraw/zinc/23/41/14/186234114.db2.gz XSBWWJSWDPSSRP-VMPITWQZSA-N 0 1 297.108 1.638 40 0 CDABMN CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 ZINC000013359966 356345080 /nfs/dbraw/zinc/34/50/80/356345080.db2.gz FHCHSXPHLRBEBR-LBPRGKRZSA-N 0 1 292.287 1.065 40 0 endogenous,in-man CDABMN C[C@H](NC(=O)c1cccnc1)c1n[nH]c(-c2ccncc2)n1 ZINC000019458038 356486990 /nfs/dbraw/zinc/48/69/90/356486990.db2.gz UHVLBHZAAPMXDF-JTQLQIEISA-N 0 1 294.318 1.753 40 0 CDABMN CCCOC[C@@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031666619 356767470 /nfs/dbraw/zinc/76/74/70/356767470.db2.gz FFIKEKOQJUSGDE-INIZCTEOSA-N 0 1 278.396 1.596 40 0 CDABMN COc1cc(C(=O)N2CCNC[C@@H]2C)cc(OC)c1OC ZINC000054370345 357319535 /nfs/dbraw/zinc/31/95/35/357319535.db2.gz KQVYUQQQBZKQKI-JTQLQIEISA-N 0 1 294.351 1.146 40 0 CDABMN CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1 ZINC000096184239 358712847 /nfs/dbraw/zinc/71/28/47/358712847.db2.gz RUZAPSSIUPGGPE-UONOGXRCSA-N 0 1 280.393 1.295 40 0 CDABMN CN1C[C@@H]2c3c(cccc3F)[C@H](NS(C)(=O)=O)[C@@H]2C1 ZINC000096261712 358729612 /nfs/dbraw/zinc/72/96/12/358729612.db2.gz VWJYRLVAMAHDIT-CWSCBRNRSA-N 0 1 284.356 1.075 40 0 CDABMN CC[N@@H+]1CCC[C@@H]1CNCc1cccc(OCC(=O)[O-])c1 ZINC000062718604 358781524 /nfs/dbraw/zinc/78/15/24/358781524.db2.gz YZQZMRDOSMCZLQ-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN CC[N@H+]1CCC[C@@H]1CNCc1cccc(OCC(=O)[O-])c1 ZINC000062718604 358781526 /nfs/dbraw/zinc/78/15/26/358781526.db2.gz YZQZMRDOSMCZLQ-CQSZACIVSA-N 0 1 292.379 1.724 40 0 CDABMN Cc1nc(CNC(=O)[C@H](C)CCOc2ccccc2)n[nH]1 ZINC000073080163 360244732 /nfs/dbraw/zinc/24/47/32/360244732.db2.gz HTGNESAHXILGHK-LLVKDONJSA-N 0 1 288.351 1.835 40 0 CDABMN O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCCC2)[N@@H+]1C1CC1 ZINC000630676280 369681460 /nfs/dbraw/zinc/68/14/60/369681460.db2.gz WBANOFBRHNQDRM-NEPJUHHUSA-N 0 1 266.341 1.079 40 0 CDABMN O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCCC2)[N@H+]1C1CC1 ZINC000630676280 369681464 /nfs/dbraw/zinc/68/14/64/369681464.db2.gz WBANOFBRHNQDRM-NEPJUHHUSA-N 0 1 266.341 1.079 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392329 372358283 /nfs/dbraw/zinc/35/82/83/372358283.db2.gz YROISFFGKOBCGY-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN O=C([O-])C[N@H+]1CCCC[C@H]1CNC(=O)c1ccccc1 ZINC000225454032 374430730 /nfs/dbraw/zinc/43/07/30/374430730.db2.gz RDJUFANGYMLSMI-ZDUSSCGKSA-N 0 1 276.336 1.356 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393356 374800083 /nfs/dbraw/zinc/80/00/83/374800083.db2.gz RYNHWJGZKZNKOM-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CC(=O)N[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@H]1O ZINC000257220835 190015054 /nfs/dbraw/zinc/01/50/54/190015054.db2.gz DMJFZFRPSFNNOU-IAGOWNOFSA-N 0 1 284.359 1.521 40 0 CDABMN COC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218004579 375776219 /nfs/dbraw/zinc/77/62/19/375776219.db2.gz XMBNVDRJNGNVCA-QWRGUYRKSA-N 0 1 275.757 1.230 40 0 CDABMN CCOc1ccc(OCCN2CCN(CCO)CC2)cc1 ZINC000042975717 379670047 /nfs/dbraw/zinc/67/00/47/379670047.db2.gz YNFUKCAOEOWNAF-UHFFFAOYSA-N 0 1 294.395 1.074 40 0 CDABMN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CN1CCCCCC1 ZINC000012379049 285011992 /nfs/dbraw/zinc/01/19/92/285011992.db2.gz AFAZTTCPOISWOF-CRWXNKLISA-N 0 1 274.364 1.627 40 0 CDABMN CC(C)(C)OC(=O)N[C@@H]1CCCN(CCn2cccn2)C1 ZINC000064247398 391473919 /nfs/dbraw/zinc/47/39/19/391473919.db2.gz MJWZZSYEQPJDDU-CYBMUJFWSA-N 0 1 294.399 1.872 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CCNc2cccc(F)c2)n1 ZINC000062719140 392805404 /nfs/dbraw/zinc/80/54/04/392805404.db2.gz DACNQHWOLCGNGU-UHFFFAOYSA-N 0 1 292.314 1.704 40 0 CDABMN CC(=O)N1CCN(Cc2cnc[nH]2)C[C@H]1c1ccccc1 ZINC000257242485 392978026 /nfs/dbraw/zinc/97/80/26/392978026.db2.gz ICTHXLFLGAOESK-INIZCTEOSA-N 0 1 284.363 1.815 40 0 CDABMN CCOC(=O)C[C@@]1(C)[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 ZINC000001707336 285783511 /nfs/dbraw/zinc/78/35/11/285783511.db2.gz MZUPUIOJKDNYMB-KWQFWETISA-N 0 1 261.343 1.224 40 0 CDABMN CN(C)CCNC(=O)Nc1c[nH]c2ccccc2c1=O ZINC000004907329 170039699 /nfs/dbraw/zinc/03/96/99/170039699.db2.gz RWDQDUSAIMPMLP-UHFFFAOYSA-N 0 1 274.324 1.211 40 0 CDABMN CC1(C)CC2CC(C)(C)N1CCOC(=O)CCC(=O)O2 ZINC000005644988 170123543 /nfs/dbraw/zinc/12/35/43/170123543.db2.gz NDZNITMWGHZIFL-UHFFFAOYSA-N 0 1 283.368 1.888 40 0 CDABMN Cc1cnc(Cl)nc1Sc1nc(N)nc2[nH]cnc21 ZINC000008615339 170342871 /nfs/dbraw/zinc/34/28/71/170342871.db2.gz ZTYDEONEOXUBEZ-UHFFFAOYSA-N 0 1 293.743 1.838 40 0 CDABMN CCN1CCN([C@@H](C)C(=O)N(C(C)C)C(C)C)CC1 ZINC000022585947 171392877 /nfs/dbraw/zinc/39/28/77/171392877.db2.gz BABAQWACRPWCAH-AWEZNQCLSA-N 0 1 269.433 1.658 40 0 CDABMN O=C(c1ccn[nH]1)N1CCC(n2nnc3cccnc32)CC1 ZINC000072335276 176371017 /nfs/dbraw/zinc/37/10/17/176371017.db2.gz IAMJYEGRJFHOTB-UHFFFAOYSA-N 0 1 297.322 1.027 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2cnn(C)c2)C1 ZINC000072386005 176390875 /nfs/dbraw/zinc/39/08/75/176390875.db2.gz UIBFKRBGLDPAFP-SNVBAGLBSA-N 0 1 259.313 1.081 40 0 CDABMN O=C(NCCc1cccs1)[C@@H]1CCc2[nH]cnc2C1 ZINC000077875351 177305940 /nfs/dbraw/zinc/30/59/40/177305940.db2.gz BOPNNTWESXYALN-SNVBAGLBSA-N 0 1 275.377 1.935 40 0 CDABMN CC(C)(C)OC(=O)N1CC[C@H](C[N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000083318410 260189400 /nfs/dbraw/zinc/18/94/00/260189400.db2.gz YAUQKYVMWJTMKW-NSHDSACASA-N 0 1 298.383 1.792 40 0 CDABMN CC(C)Nc1ncc(CNCc2ccncc2)cn1 ZINC000062717641 262302661 /nfs/dbraw/zinc/30/26/61/262302661.db2.gz NTEIBBVIRNDYGV-UHFFFAOYSA-N 0 1 257.341 1.982 40 0 CDABMN Cn1cnc2c1[C@H](COCC1CCOCC1)CNC2 ZINC000096044994 185072115 /nfs/dbraw/zinc/07/21/15/185072115.db2.gz CXXQPKQHKAAHMU-LBPRGKRZSA-N 0 1 265.357 1.050 40 0 CDABMN Cc1cc(CN2CCC[C@@]3(CN(C(C)C)C3=O)C2)n(C)n1 ZINC000585099687 342212235 /nfs/dbraw/zinc/21/22/35/342212235.db2.gz XTRYSIITZUFQKK-INIZCTEOSA-N 0 1 290.411 1.561 40 0 CDABMN Cc1ccc(OC[C@]2(O)CCN(Cc3cnc[nH]3)C2)cc1 ZINC000585274391 342255938 /nfs/dbraw/zinc/25/59/38/342255938.db2.gz KLGOGXDPHBDGHS-INIZCTEOSA-N 0 1 287.363 1.734 40 0 CDABMN Cc1cccc(C[C@H]2CCN(C(=O)c3ccn[nH]3)C[C@H]2O)c1 ZINC000585277035 342256428 /nfs/dbraw/zinc/25/64/28/342256428.db2.gz FKJRUKIQAVGUPT-GDBMZVCRSA-N 0 1 299.374 1.784 40 0 CDABMN O=C(NCC[C@@H]1CNCc2ccnn21)c1ccsc1 ZINC000247471473 362112477 /nfs/dbraw/zinc/11/24/77/362112477.db2.gz FMKFVIGMOVQUPA-LLVKDONJSA-N 0 1 276.365 1.409 40 0 CDABMN COc1cccc(CN2CC[C@H](c3nc(C)no3)C2)n1 ZINC000332087624 362380447 /nfs/dbraw/zinc/38/04/47/362380447.db2.gz SNMMFBIXEZDNQA-NSHDSACASA-N 0 1 274.324 1.771 40 0 CDABMN COc1ccc([C@H](C)NCC(OC)OC)cc1O ZINC000003847254 356011274 /nfs/dbraw/zinc/01/12/74/356011274.db2.gz HBZSDJIHYFXWII-VIFPVBQESA-N 0 1 255.314 1.670 40 0 CDABMN CC(=O)[C@H]1[C@H](c2ccco2)c2c(C)[nH]nc2C[C@]1(C)O ZINC000003766579 358554418 /nfs/dbraw/zinc/55/44/18/358554418.db2.gz ZZVNTJXTNJXMSA-ILXRZTDVSA-N 0 1 274.320 1.955 40 0 CDABMN CN1CCOCC12CCN(C(=O)Cc1ccsc1)CC2 ZINC000096226154 358723208 /nfs/dbraw/zinc/72/32/08/358723208.db2.gz POKLYIWMBWUYPU-UHFFFAOYSA-N 0 1 294.420 1.614 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(CC(=O)N(c3ccsc3)C2)C1 ZINC000096239438 358724975 /nfs/dbraw/zinc/72/49/75/358724975.db2.gz PXWVIHOYITUMND-CYBMUJFWSA-N 0 1 280.349 1.262 40 0 CDABMN O=C1CCCN1CCN1CCC[C@H]1c1cccnc1 ZINC000336800465 359864529 /nfs/dbraw/zinc/86/45/29/359864529.db2.gz MFOTWCKRJIMOQN-AWEZNQCLSA-N 0 1 259.353 1.841 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)NC[C@H]1CCCO1)C2 ZINC000225516878 374648831 /nfs/dbraw/zinc/64/88/31/374648831.db2.gz ZWSDWXVUDPAPAN-WDEREUQCSA-N 0 1 263.341 1.118 40 0 CDABMN CCc1cc(CNC(=O)c2cccc(C(=O)OC)c2)n[nH]1 ZINC000079002198 374754939 /nfs/dbraw/zinc/75/49/39/374754939.db2.gz XXSRONHUSQMFPZ-UHFFFAOYSA-N 0 1 287.319 1.689 40 0 CDABMN CN(CC(=O)NC1CCCCCCC1)C[C@H](O)C1CC1 ZINC000079767856 374840101 /nfs/dbraw/zinc/84/01/01/374840101.db2.gz FYJCRXAETZJVBD-HNNXBMFYSA-N 0 1 282.428 1.918 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@@H](Cc2cccc(Cl)c2)C1 ZINC000257224641 190015431 /nfs/dbraw/zinc/01/54/31/190015431.db2.gz FCRKFMUURJPLSM-LBPRGKRZSA-N 0 1 283.755 1.916 40 0 CDABMN Cc1c[nH]c([C@@H]2CCN(CC(=O)N3CCCC3)C2)n1 ZINC000257234150 190016905 /nfs/dbraw/zinc/01/69/05/190016905.db2.gz GSJZNCOUPSKECB-GFCCVEGCSA-N 0 1 262.357 1.130 40 0 CDABMN COc1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1 ZINC000257216109 190014211 /nfs/dbraw/zinc/01/42/11/190014211.db2.gz CTCXBCORICAKQA-MRXNPFEDSA-N 0 1 298.390 1.974 40 0 CDABMN C[C@]1(O)CN(Cc2cnc[nH]2)CC[C@@H]1Oc1ccccc1 ZINC000257249693 190019889 /nfs/dbraw/zinc/01/98/89/190019889.db2.gz JJJSUMXUOOUQTQ-HOTGVXAUSA-N 0 1 287.363 1.814 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@@H]1CCN(Cc2ccoc2)C1 ZINC000257255125 190021082 /nfs/dbraw/zinc/02/10/82/190021082.db2.gz KGELZUVDLODOAC-LLVKDONJSA-N 0 1 274.324 1.352 40 0 CDABMN CCCS(=O)(=O)N1CCC[C@H](Cc2[nH]ncc2C)C1 ZINC000257318996 190033403 /nfs/dbraw/zinc/03/34/03/190033403.db2.gz VQGLUJVEBKOQJL-GFCCVEGCSA-N 0 1 285.413 1.712 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2cncs2)C1 ZINC000257335603 190036132 /nfs/dbraw/zinc/03/61/32/190036132.db2.gz YLANFAIHIWKPJW-VIFPVBQESA-N 0 1 262.338 1.804 40 0 CDABMN CC(=O)N1CCO[C@@]2(CCCN(Cc3ccoc3)C2)C1 ZINC000063527674 378303453 /nfs/dbraw/zinc/30/34/53/378303453.db2.gz XUWDIHJQHQLMQA-OAHLLOKOSA-N 0 1 278.352 1.493 40 0 CDABMN Nc1nc(C2CCCC2)c(Br)c(=O)[nH]1 ZINC000016939694 390221543 /nfs/dbraw/zinc/22/15/43/390221543.db2.gz JLKDCBDQHNYSPK-UHFFFAOYSA-N 0 1 258.119 1.772 40 0 CDABMN C[C@@H]([C@@H](N)c1ccc(Br)cc1)S(C)(=O)=O ZINC000096524765 390539944 /nfs/dbraw/zinc/53/99/44/390539944.db2.gz PHUSHTWAGLAZOI-OIBJUYFYSA-N 0 1 292.198 1.882 40 0 CDABMN CN1CCC[C@H]1c1cncc(Nc2cnccn2)n1 ZINC000072376202 176385154 /nfs/dbraw/zinc/38/51/54/176385154.db2.gz AUCUMDCDVMXVHW-NSHDSACASA-N 0 1 256.313 1.777 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2cnn(C)c2)C1 ZINC000072386006 176391088 /nfs/dbraw/zinc/39/10/88/176391088.db2.gz UIBFKRBGLDPAFP-JTQLQIEISA-N 0 1 259.313 1.081 40 0 CDABMN Cc1cn[nH]c1C1(C)CCN(C(=O)Cn2cccn2)CC1 ZINC000072388911 176393957 /nfs/dbraw/zinc/39/39/57/176393957.db2.gz BEGYKBIAVQGLFI-UHFFFAOYSA-N 0 1 287.367 1.495 40 0 CDABMN C[C@H](Cn1cccn1)C(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000072389679 176394115 /nfs/dbraw/zinc/39/41/15/176394115.db2.gz KCFMORVFAIYXNJ-LLVKDONJSA-N 0 1 296.334 1.943 40 0 CDABMN Cc1ccnn1CCNC(=O)c1n[nH]nc1-c1ccccc1 ZINC000072397996 176395947 /nfs/dbraw/zinc/39/59/47/176395947.db2.gz XNSVNSKALZRJJQ-UHFFFAOYSA-N 0 1 296.334 1.407 40 0 CDABMN COc1ccccc1CNC(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000077875412 177305638 /nfs/dbraw/zinc/30/56/38/177305638.db2.gz FNSOVJOYLASHEM-NSHDSACASA-N 0 1 285.347 1.840 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079390891 177474826 /nfs/dbraw/zinc/47/48/26/177474826.db2.gz NUEBRCLOUKOLGS-ZDUSSCGKSA-N 0 1 292.335 1.414 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1nccc2ccccc21 ZINC000054369283 278453328 /nfs/dbraw/zinc/45/33/28/278453328.db2.gz QQXWEBHQSRQBPV-NSHDSACASA-N 0 1 255.321 1.669 40 0 CDABMN Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000072388792 279007209 /nfs/dbraw/zinc/00/72/09/279007209.db2.gz FMXDZJSYHPADAU-HNNXBMFYSA-N 0 1 287.367 1.646 40 0 CDABMN C[C@@H]1[C@@H](N)C(=O)N1c1cccc(Br)c1 ZINC000225776624 279085560 /nfs/dbraw/zinc/08/55/60/279085560.db2.gz MTVHDCFSVLPWIQ-HZGVNTEJSA-N 0 1 255.115 1.512 40 0 CDABMN CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(Cc1nccs1)C2 ZINC000096038689 185069180 /nfs/dbraw/zinc/06/91/80/185069180.db2.gz WNWCDPZRZZOTAX-BXUZGUMPSA-N 0 1 295.408 1.212 40 0 CDABMN CNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@@H]2O1 ZINC000096043215 185070528 /nfs/dbraw/zinc/07/05/28/185070528.db2.gz RZSWMCDSVKPWOO-XQQFMLRXSA-N 0 1 280.393 1.474 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@H]2O1 ZINC000096042691 185070602 /nfs/dbraw/zinc/07/06/02/185070602.db2.gz OKFVGCIOKQWXMU-BFHYXJOUSA-N 0 1 294.420 1.816 40 0 CDABMN Cc1ccc(C[N@@H+]2Cc3ncn(C)c3[C@@H](C(=O)[O-])C2)s1 ZINC000096067810 185085574 /nfs/dbraw/zinc/08/55/74/185085574.db2.gz MKSNHNFGUSQFNX-NSHDSACASA-N 0 1 291.376 1.974 40 0 CDABMN Cc1ccc(C[N@H+]2Cc3ncn(C)c3[C@@H](C(=O)[O-])C2)s1 ZINC000096067810 185085575 /nfs/dbraw/zinc/08/55/75/185085575.db2.gz MKSNHNFGUSQFNX-NSHDSACASA-N 0 1 291.376 1.974 40 0 CDABMN CC(=O)N1CC2(C1)C[C@@H](COc1ccccn1)CCN2C ZINC000585103259 342212716 /nfs/dbraw/zinc/21/27/16/342212716.db2.gz SNUDTQFRZGGFRM-AWEZNQCLSA-N 0 1 289.379 1.403 40 0 CDABMN CCN(CC)C(=O)CN1CCC[C@@H]1c1ccnc(NC)c1 ZINC000585181463 342232697 /nfs/dbraw/zinc/23/26/97/342232697.db2.gz RVAANDOVTTYJNU-CQSZACIVSA-N 0 1 290.411 1.551 40 0 CDABMN Nc1[nH]nc2nc([C@@H]3CCCN(c4ncccn4)C3)ccc12 ZINC000257334526 362587101 /nfs/dbraw/zinc/58/71/01/362587101.db2.gz YGIIIRFPBZKORD-SNVBAGLBSA-N 0 1 295.350 1.714 40 0 CDABMN CCCS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019842802 356509279 /nfs/dbraw/zinc/50/92/79/356509279.db2.gz CYXYNMSOFRFXOP-QLFBSQMISA-N 0 1 298.452 1.556 40 0 CDABMN CC1CCC(OC[C@@H](O)CN2CCN(C)CC2)CC1 ZINC000041690162 363597116 /nfs/dbraw/zinc/59/71/16/363597116.db2.gz UJJCSGYRYNPEAL-SLTAFYQDSA-N 0 1 270.417 1.190 40 0 CDABMN CCN1CC[NH+](CCCOc2ccccc2C(=O)[O-])CC1 ZINC000019798148 358143075 /nfs/dbraw/zinc/14/30/75/358143075.db2.gz AIHUQFJEOZNOFU-UHFFFAOYSA-N 0 1 292.379 1.791 40 0 CDABMN CCNC(=S)N1CCN(C2CCSCC2)CC1 ZINC000225217154 359560971 /nfs/dbraw/zinc/56/09/71/359560971.db2.gz QFFRWJBQXWCXBB-UHFFFAOYSA-N 0 1 273.471 1.394 40 0 CDABMN CCCN1CCN([C@H](C)C(=O)NC2CCCC2)CC1 ZINC000057551324 370836878 /nfs/dbraw/zinc/83/68/78/370836878.db2.gz DBLUSQISJVNLQP-CYBMUJFWSA-N 0 1 267.417 1.461 40 0 CDABMN CCCC(=O)Nc1ccc(N2CCN(C)CC2)c(N)c1 ZINC000226262927 367362616 /nfs/dbraw/zinc/36/26/16/367362616.db2.gz PLSYROWJPLUOIL-UHFFFAOYSA-N 0 1 276.384 1.759 40 0 CDABMN CC(C)c1oc(N2C(=O)c3ccccc3C2=O)nc1O ZINC000227173837 189781419 /nfs/dbraw/zinc/78/14/19/189781419.db2.gz PFOJKHODFMRISK-JTQLQIEISA-N 0 1 272.260 1.220 40 0 CDABMN CCc1ccc([C@@H]2[C@@H](N)[C@@H]2S(=O)(=O)CC)cc1 ZINC000218495776 372917788 /nfs/dbraw/zinc/91/77/88/372917788.db2.gz BDLRAUUMHXAQOZ-JHJVBQTASA-N 0 1 253.367 1.477 40 0 CDABMN COC(=O)c1ccc(Sc2n[nH]c(C)n2)c(N)c1 ZINC000041633015 372948889 /nfs/dbraw/zinc/94/88/89/372948889.db2.gz WTLNWVKFEHLIEU-UHFFFAOYSA-N 0 1 264.310 1.633 40 0 CDABMN COC(=O)c1ccc(Sc2nc(C)n[nH]2)c(N)c1 ZINC000041633015 372948893 /nfs/dbraw/zinc/94/88/93/372948893.db2.gz WTLNWVKFEHLIEU-UHFFFAOYSA-N 0 1 264.310 1.633 40 0 CDABMN COc1ccc2nc([C@H]3CCN(C(C)=O)C3)[nH]c2c1 ZINC000049168748 373981742 /nfs/dbraw/zinc/98/17/42/373981742.db2.gz HPTLXHUSOCKWCG-JTQLQIEISA-N 0 1 259.309 1.907 40 0 biogenic,in-vitro CDABMN Cc1cc(NC(=O)[C@@H]2CCc3[nH]cnc3C2)sn1 ZINC000225511519 374625933 /nfs/dbraw/zinc/62/59/33/374625933.db2.gz KYKPFMLTGXOMFE-MRVPVSSYSA-N 0 1 262.338 1.918 40 0 CDABMN CC(C)n1cc(CNCc2cnn(CCF)c2)cn1 ZINC000256053010 190004170 /nfs/dbraw/zinc/00/41/70/190004170.db2.gz PQVNLCDLEFSUJD-UHFFFAOYSA-N 0 1 265.336 1.920 40 0 CDABMN Cc1ccc(C2(O)CCN([C@@H]3COC[C@@H]3O)CC2)cc1 ZINC000257300653 190028889 /nfs/dbraw/zinc/02/88/89/190028889.db2.gz RVEVTJMCJYCIJM-CABCVRRESA-N 0 1 277.364 1.038 40 0 CDABMN CCn1nccc1CN(C)c1ncnc2[nH]c(C)nc21 ZINC000041121241 379333983 /nfs/dbraw/zinc/33/39/83/379333983.db2.gz OIDNXEOCRJEBTN-UHFFFAOYSA-N 0 1 271.328 1.514 40 0 CDABMN CC[C@H]([C@H](N)c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524940 390539705 /nfs/dbraw/zinc/53/97/05/390539705.db2.gz PIGZCAWJJHMCOH-VXGBXAGGSA-N 0 1 256.371 1.482 40 0 CDABMN CC[C@H]([C@@H](N)c1ccc(OC)cc1)S(C)(=O)=O ZINC000096524922 390540042 /nfs/dbraw/zinc/54/00/42/390540042.db2.gz VTQUSULPHMQUGY-NEPJUHHUSA-N 0 1 257.355 1.518 40 0 CDABMN Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)o3)C2)cn1 ZINC000407998187 391816792 /nfs/dbraw/zinc/81/67/92/391816792.db2.gz PFAFJGNYUMPRKO-LLVKDONJSA-N 0 1 288.307 1.498 40 0 CDABMN COCCn1cnnc1[C@H]1CCCN1CC(C)C ZINC000072361120 176376861 /nfs/dbraw/zinc/37/68/61/176376861.db2.gz ZVYLNHAQEQFOES-GFCCVEGCSA-N 0 1 252.362 1.717 40 0 CDABMN Cc1cc(N2CC(C(=O)[O-])C2)nc([C@H]2CCC[N@H+](C)C2)n1 ZINC000072365202 176380760 /nfs/dbraw/zinc/38/07/60/176380760.db2.gz PIVJFARWEDRIKW-NSHDSACASA-N 0 1 290.367 1.115 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@H](c3cc[nH]n3)C2)cn1 ZINC000072369531 176383997 /nfs/dbraw/zinc/38/39/97/176383997.db2.gz AYJQIRZWWSOVMB-ZDUSSCGKSA-N 0 1 286.383 1.645 40 0 CDABMN Nc1ccc(C[C@H]2CCCN(Cc3c[nH]cn3)C2)nn1 ZINC000072387286 176392541 /nfs/dbraw/zinc/39/25/41/176392541.db2.gz YETUVDRDWSAMNR-LLVKDONJSA-N 0 1 272.356 1.237 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@H](c2nn[nH]n2)C1 ZINC000034219001 277186853 /nfs/dbraw/zinc/18/68/53/277186853.db2.gz IJGIPCAPKVENLU-QMMMGPOBSA-N 0 1 253.306 1.314 40 0 CDABMN CN1c2ccccc2C2(CCN(C)CC2)S1(=O)=O ZINC000306123919 277217386 /nfs/dbraw/zinc/21/73/86/277217386.db2.gz BALGHHOZWRFMAO-UHFFFAOYSA-N 0 1 266.366 1.387 40 0 CDABMN CC(=O)[C@H]1[C@@H](c2ccco2)c2c(C)[nH]nc2C[C@@]1(C)O ZINC000017180586 278237907 /nfs/dbraw/zinc/23/79/07/278237907.db2.gz ZZVNTJXTNJXMSA-SOUVJXGZSA-N 0 1 274.320 1.955 40 0 CDABMN O=C(CCn1ccnc1)N1CCNC[C@H]1c1ccccc1 ZINC000257287121 295488845 /nfs/dbraw/zinc/48/88/45/295488845.db2.gz POPQEAJKAYZQOA-HNNXBMFYSA-N 0 1 284.363 1.446 40 0 CDABMN Cc1cc(C)nc(-n2nc3[nH]c(C)c(C)c(O)c-3c2=O)n1 ZINC000005452493 301260372 /nfs/dbraw/zinc/26/03/72/301260372.db2.gz DWDOBLBQKDVYSQ-UHFFFAOYSA-N 0 1 285.307 1.031 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccc(C)o2)O1 ZINC000096057529 185078018 /nfs/dbraw/zinc/07/80/18/185078018.db2.gz JCTBJCNEXZHMHH-MGPQQGTHSA-N 0 1 278.352 1.456 40 0 CDABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)o2)O1 ZINC000096057529 185078019 /nfs/dbraw/zinc/07/80/19/185078019.db2.gz JCTBJCNEXZHMHH-MGPQQGTHSA-N 0 1 278.352 1.456 40 0 CDABMN C[C@@H]1N(C)C(=O)COC12CCN(Cc1ccoc1)CC2 ZINC000096062221 185082992 /nfs/dbraw/zinc/08/29/92/185082992.db2.gz XNADSCADWSTORC-LBPRGKRZSA-N 0 1 278.352 1.491 40 0 CDABMN Cc1ccccc1-n1cccc1/C=C1/NC(=O)NC1=O ZINC000001100338 346028964 /nfs/dbraw/zinc/02/89/64/346028964.db2.gz WOZQPOGHZCJKMD-FMIVXFBMSA-N 0 1 267.288 1.966 40 0 CDABMN N#CN=c1[n-]c(=O)c2c([nH]1)CC[N@H+](Cc1ccccc1)C2 ZINC000072415029 283056005 /nfs/dbraw/zinc/05/60/05/283056005.db2.gz OPHKZUGZECHVEW-UHFFFAOYSA-N 0 1 281.319 1.633 40 0 CDABMN C[C@H]1CCc2n[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2C1 ZINC000012146913 356289318 /nfs/dbraw/zinc/28/93/18/356289318.db2.gz QSNNLMWYOXEISC-XHDPSFHLSA-N 0 1 299.374 1.998 40 0 CDABMN NCc1sccc1S(=O)(=O)N1CCCCC1 ZINC000015424076 356415482 /nfs/dbraw/zinc/41/54/82/356415482.db2.gz QSYJODQWQBNVQL-UHFFFAOYSA-N 0 1 260.384 1.381 40 0 CDABMN CN(C)c1ncc(CN2CCC[C@@H](c3cnccn3)C2)cn1 ZINC000019585521 356492111 /nfs/dbraw/zinc/49/21/11/356492111.db2.gz RNJVCBWOBGPMEX-CQSZACIVSA-N 0 1 298.394 1.712 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079392371 356989185 /nfs/dbraw/zinc/98/91/85/356989185.db2.gz TYZIWOHZJJBVRP-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN CN(Cc1ccccc1)C[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079415994 356994950 /nfs/dbraw/zinc/99/49/50/356994950.db2.gz NRIFDBSDRALQHL-CQSZACIVSA-N 0 1 262.353 1.525 40 0 CDABMN CN(Cc1ccccc1)C[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079415994 356994955 /nfs/dbraw/zinc/99/49/55/356994955.db2.gz NRIFDBSDRALQHL-CQSZACIVSA-N 0 1 262.353 1.525 40 0 CDABMN COC[C@H]1Cn2ncnc2CN(CC2CCC2)C1 ZINC000096189203 358714822 /nfs/dbraw/zinc/71/48/22/358714822.db2.gz RTFAVJAAOIAEMF-GFCCVEGCSA-N 0 1 250.346 1.156 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1 ZINC000096246047 358725415 /nfs/dbraw/zinc/72/54/15/358725415.db2.gz IBPMUFZYKIKQLS-VHSXEESVSA-N 0 1 266.322 1.012 40 0 CDABMN CC(C)N(C)Cc1[nH]nc2c1CCN(c1cnccn1)C2 ZINC000096255847 358728345 /nfs/dbraw/zinc/72/83/45/358728345.db2.gz AIBASEGUIJNWSW-UHFFFAOYSA-N 0 1 286.383 1.603 40 0 CDABMN C[C@H]1CCC[N@H+](Cc2cc(C(N)=O)cs2)[C@@H]1C(=O)[O-] ZINC000263044853 359218142 /nfs/dbraw/zinc/21/81/42/359218142.db2.gz JNUXPYORQGHCAK-KWQFWETISA-N 0 1 282.365 1.532 40 0 CDABMN C[C@H]1CCC[N@@H+](Cc2cc(C(N)=O)cs2)[C@@H]1C(=O)[O-] ZINC000263044853 359218147 /nfs/dbraw/zinc/21/81/47/359218147.db2.gz JNUXPYORQGHCAK-KWQFWETISA-N 0 1 282.365 1.532 40 0 CDABMN Cc1cccc(C)c1C[C@@H](C(=O)[O-])[NH+]1CCOCC1 ZINC000225141909 359552019 /nfs/dbraw/zinc/55/20/19/359552019.db2.gz GKVGWWZSUQDNIS-AWEZNQCLSA-N 0 1 263.337 1.631 40 0 CDABMN CC(=O)Nc1cc(N2CCN(C)CC2)c(C)cc1N ZINC000216863885 364819468 /nfs/dbraw/zinc/81/94/68/364819468.db2.gz UQIFZRRIESHUIG-UHFFFAOYSA-N 0 1 262.357 1.287 40 0 CDABMN Cc1cc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)nc(C)n1 ZINC000257236881 190017659 /nfs/dbraw/zinc/01/76/59/190017659.db2.gz HEDYMTWWWQJNQH-ZDUSSCGKSA-N 0 1 287.323 1.030 40 0 CDABMN Cc1c[nH]nc1C[C@H]1CCCN(Cc2ccn(C)n2)C1 ZINC000257244158 190019294 /nfs/dbraw/zinc/01/92/94/190019294.db2.gz IKDRWRMUHCNPSL-CYBMUJFWSA-N 0 1 273.384 1.906 40 0 CDABMN Cc1ccc(C2(O)CCN([C@H]3COC[C@H]3O)CC2)cc1 ZINC000257300656 190028949 /nfs/dbraw/zinc/02/89/49/190028949.db2.gz RVEVTJMCJYCIJM-LSDHHAIUSA-N 0 1 277.364 1.038 40 0 CDABMN CN(C)Cc1ccnc([C@H]2CCCN2Cc2cc[nH]n2)n1 ZINC000257305875 190031130 /nfs/dbraw/zinc/03/11/30/190031130.db2.gz SRXDHBRXSQDVEB-CQSZACIVSA-N 0 1 286.383 1.598 40 0 CDABMN Cc1ccnc([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257318548 190033228 /nfs/dbraw/zinc/03/32/28/190033228.db2.gz VOJHELKVEYCYAU-LBPRGKRZSA-N 0 1 259.313 1.082 40 0 CDABMN CCOCCCNC(=O)c1c[nH]c2ccccc2c1=O ZINC000004861535 170031959 /nfs/dbraw/zinc/03/19/59/170031959.db2.gz HDLLWLJPTKZFLS-UHFFFAOYSA-N 0 1 274.320 1.685 40 0 CDABMN CCN1CCN([C@H](C)C(=O)N2CCC[C@@H](C)C2)CC1 ZINC000022585903 171392942 /nfs/dbraw/zinc/39/29/42/171392942.db2.gz IOZKOQRPGKNAOG-ZIAGYGMSSA-N 0 1 267.417 1.271 40 0 CDABMN Cn1cnnc1C1CCN(Cc2ccncc2)CC1 ZINC000072363794 176378071 /nfs/dbraw/zinc/37/80/71/176378071.db2.gz LILLBSZXPLUILK-UHFFFAOYSA-N 0 1 257.341 1.590 40 0 CDABMN Cc1nccc(C2CCN(Cc3cnn(C)c3)CC2)n1 ZINC000072364264 176379008 /nfs/dbraw/zinc/37/90/08/176379008.db2.gz XEURXLKBMBEVFY-UHFFFAOYSA-N 0 1 271.368 1.898 40 0 CDABMN CC(=O)N1CCN(C)C[C@@H](COc2ccccc2)C1 ZINC000072374463 176385130 /nfs/dbraw/zinc/38/51/30/176385130.db2.gz PHYBICMTHJIBAE-CQSZACIVSA-N 0 1 262.353 1.476 40 0 CDABMN CNc1cc(Nc2nccc([C@H]3CCCN3C)n2)ncn1 ZINC000072377383 176385804 /nfs/dbraw/zinc/38/58/04/176385804.db2.gz AHMXFBLIUWHOCG-LLVKDONJSA-N 0 1 285.355 1.819 40 0 CDABMN CN(C)CC(=O)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 ZINC000100809498 282058961 /nfs/dbraw/zinc/05/89/61/282058961.db2.gz WVOPMTLREPZUBO-TXEJJXNPSA-N 0 1 299.415 1.500 40 0 CDABMN NC(=O)[C@]1(c2cnccn2)CCCN1CC1CCCCC1 ZINC000257234044 295168057 /nfs/dbraw/zinc/16/80/57/295168057.db2.gz GRWBQBGTWJGDCR-MRXNPFEDSA-N 0 1 288.395 1.833 40 0 CDABMN Cc1ncsc1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(N)=O ZINC000682556429 483285755 /nfs/dbraw/zinc/28/57/55/483285755.db2.gz JBNZVESHSFILGY-JBLDHEPKSA-N 0 1 265.382 1.537 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccoc2)C1 ZINC000096083187 185092756 /nfs/dbraw/zinc/09/27/56/185092756.db2.gz TYYGCGOJENKWQE-BFHYXJOUSA-N 0 1 278.352 1.347 40 0 CDABMN CCc1ncc(CN2CCC[C@]3(CCC(=O)O3)C2)cn1 ZINC000585285304 342258687 /nfs/dbraw/zinc/25/86/87/342258687.db2.gz XJGKXFWHAAWYCR-HNNXBMFYSA-N 0 1 275.352 1.711 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cc1cccnc1 ZINC000257342291 362588378 /nfs/dbraw/zinc/58/83/78/362588378.db2.gz ZNZPDCBCTSHQJS-ZDUSSCGKSA-N 0 1 286.335 1.256 40 0 CDABMN C[C@H](Cn1cccn1)NC(=O)c1n[nH]nc1-c1ccccc1 ZINC000019457680 356486679 /nfs/dbraw/zinc/48/66/79/356486679.db2.gz VQIADBKXJGLZKI-LLVKDONJSA-N 0 1 296.334 1.487 40 0 CDABMN CC[N@@H+](CC(=O)[O-])[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393367 356989299 /nfs/dbraw/zinc/98/92/99/356989299.db2.gz UKOPSFUVJSBORK-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CC[C@H](c1nnnn1C1CCCC1)N1CCN(CC)CC1 ZINC000019500595 358097114 /nfs/dbraw/zinc/09/71/14/358097114.db2.gz FKXQJMQOVJYOKD-CQSZACIVSA-N 0 1 292.431 1.877 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(C[C@H]2C(=O)Nc2cccc(F)c2)C1 ZINC000096227318 358723060 /nfs/dbraw/zinc/72/30/60/358723060.db2.gz BWFFZWXJBVBJGW-SWLSCSKDSA-N 0 1 292.310 1.561 40 0 CDABMN CN(C(=O)c1c(O)cccc1F)[C@H]1CCCCNC1=O ZINC000225395245 374284112 /nfs/dbraw/zinc/28/41/12/374284112.db2.gz IODOBUQIFOSADR-JTQLQIEISA-N 0 1 280.299 1.272 40 0 CDABMN COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@H]1C(C)=CCC[C@@H]1C ZINC000225516247 374637918 /nfs/dbraw/zinc/63/79/18/374637918.db2.gz GVMYSEUEEJARIT-CRWXNKLISA-N 0 1 267.369 1.587 40 0 CDABMN Cc1nc(CNC(=O)C(C)(C)c2ccccc2F)n[nH]1 ZINC000079001425 374753418 /nfs/dbraw/zinc/75/34/18/374753418.db2.gz RLEXLVXNXCPIRG-UHFFFAOYSA-N 0 1 276.315 1.846 40 0 CDABMN CN(Cc1nn[nH]n1)C(=O)CC(C)(C)c1ccccc1 ZINC000078914740 374739837 /nfs/dbraw/zinc/73/98/37/374739837.db2.gz SCSDXLPSHIDYQC-UHFFFAOYSA-N 0 1 273.340 1.526 40 0 CDABMN CN(C)C(=O)[C@@]1(C)CCCN(Cc2nccn2C)C1 ZINC000257293123 190028582 /nfs/dbraw/zinc/02/85/82/190028582.db2.gz QOFBDSUWSYHNTG-AWEZNQCLSA-N 0 1 264.373 1.110 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1Cc1ccnc(C)n1 ZINC000257314484 190032926 /nfs/dbraw/zinc/03/29/26/190032926.db2.gz UXEUYQCOUNKFGJ-ZDUSSCGKSA-N 0 1 273.340 1.390 40 0 CDABMN O=C([O-])c1ccc(N2CC[C@@H]([NH+]3CCOCC3)C2)s1 ZINC000079052331 304247083 /nfs/dbraw/zinc/24/70/83/304247083.db2.gz IAEMKPZEZKTRTJ-SNVBAGLBSA-N 0 1 282.365 1.357 40 0 CDABMN COc1ccc([C@@H]2CNCCN2C(=O)CC2CC2)cc1 ZINC000257344571 533147265 /nfs/dbraw/zinc/14/72/65/533147265.db2.gz ZXVWUWDUFJZYRZ-HNNXBMFYSA-N 0 1 274.364 1.968 40 0 CDABMN C[NH+]1CCN(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000026440437 391106926 /nfs/dbraw/zinc/10/69/26/391106926.db2.gz KQZBERXDFXIJQV-UHFFFAOYSA-N 0 1 250.733 1.968 40 0 CDABMN CN1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1 ZINC000026440437 391106929 /nfs/dbraw/zinc/10/69/29/391106929.db2.gz KQZBERXDFXIJQV-UHFFFAOYSA-N 0 1 250.733 1.968 40 0 CDABMN O=c1[nH]cnc(Cl)c1I ZINC000074942561 296594849 /nfs/dbraw/zinc/59/48/49/296594849.db2.gz FVUCFWQMHIUOHD-UHFFFAOYSA-N 0 1 256.430 1.440 40 0 CDABMN COCCNCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000005000524 170052625 /nfs/dbraw/zinc/05/26/25/170052625.db2.gz DIKRXJIKJQGSST-UHFFFAOYSA-N 0 1 292.257 1.760 40 0 CDABMN NC(=O)[C@@H](N)c1ccc(OCc2ccccc2)cc1 ZINC000037514981 173246498 /nfs/dbraw/zinc/24/64/98/173246498.db2.gz GANJSHLSGIRGJH-AWEZNQCLSA-N 0 1 256.305 1.751 40 0 CDABMN CN1c2ccccc2O[C@H]2C[C@@H](C1=O)N(CC1CC1)C2 ZINC000096111911 290320525 /nfs/dbraw/zinc/32/05/25/290320525.db2.gz GVUWUMXLIDOZTJ-JSGCOSHPSA-N 0 1 272.348 1.895 40 0 biogenic,in-vitro CDABMN Cc1ccnn1CCNC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000012290824 525776332 /nfs/dbraw/zinc/77/63/32/525776332.db2.gz AOKUJAGQTNSWFR-UHFFFAOYSA-N 0 1 296.334 1.407 40 0 CDABMN CO[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CC[C@H]1C ZINC000230243495 536724725 /nfs/dbraw/zinc/72/47/25/536724725.db2.gz PCBLDZHLBYGNHO-UHOFOFEASA-N 0 1 288.391 1.584 40 0 CDABMN COCCN1CC[C@]12CCN(C(=O)c1ccccc1F)C2 ZINC000096075960 185090101 /nfs/dbraw/zinc/09/01/01/185090101.db2.gz NYFSMQLCQCBHKU-INIZCTEOSA-N 0 1 292.354 1.763 40 0 CDABMN COCCN1C[C@H]2CCN(C(=O)c3c(C)noc3C)[C@H]2C1 ZINC000585107667 342213001 /nfs/dbraw/zinc/21/30/01/342213001.db2.gz NOGZLSWUBBWLDB-OLZOCXBDSA-N 0 1 293.367 1.084 40 0 CDABMN Cc1cc(C(=O)N2CCC(OC[C@H]3CCCO3)CC2)n[nH]1 ZINC000081849562 362215900 /nfs/dbraw/zinc/21/59/00/362215900.db2.gz XAIDVNBWDMOGQS-CYBMUJFWSA-N 0 1 293.367 1.518 40 0 CDABMN CC(C)(O)CN(C(=O)c1c(O)cccc1F)C1CC1 ZINC000275160814 365945680 /nfs/dbraw/zinc/94/56/80/365945680.db2.gz XYYCMGAPSZBYDX-UHFFFAOYSA-N 0 1 267.300 1.907 40 0 CDABMN CC(C)N1CCCC[C@@H]1c1cc(CCO)n(C)n1 ZINC000205700947 348744030 /nfs/dbraw/zinc/74/40/30/348744030.db2.gz OZLZYDAVBIGXHD-CQSZACIVSA-N 0 1 251.374 1.890 40 0 CDABMN COc1ccc(Br)cc1/C=C1\NC(=O)NC1=O ZINC000005360892 356052554 /nfs/dbraw/zinc/05/25/54/356052554.db2.gz XSBWWJSWDPSSRP-YVMONPNESA-N 0 1 297.108 1.638 40 0 CDABMN Cc1n[nH]c(C)c1CNC(=O)c1nc2ccc(F)cc2[nH]1 ZINC000012143646 356289124 /nfs/dbraw/zinc/28/91/24/356289124.db2.gz HFLLQVLFTZTXSG-UHFFFAOYSA-N 0 1 287.298 1.972 40 0 CDABMN CCN(Cc1ccccc1)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079416055 356994925 /nfs/dbraw/zinc/99/49/25/356994925.db2.gz HPVBDLHQWLLFAZ-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CC[N@H+](Cc1ccccc1)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079416055 356994929 /nfs/dbraw/zinc/99/49/29/356994929.db2.gz HPVBDLHQWLLFAZ-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN CC[N@@H+](Cc1ccccc1)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079416055 356994933 /nfs/dbraw/zinc/99/49/33/356994933.db2.gz HPVBDLHQWLLFAZ-CQSZACIVSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@H+](Cc1ccccc1)C1CCN(CC(=O)[O-])CC1 ZINC000079416012 356995402 /nfs/dbraw/zinc/99/54/02/356995402.db2.gz IKFKQDMIGPADPG-UHFFFAOYSA-N 0 1 262.353 1.667 40 0 CDABMN C[N@@H+](Cc1ccccc1)C1CCN(CC(=O)[O-])CC1 ZINC000079416012 356995404 /nfs/dbraw/zinc/99/54/04/356995404.db2.gz IKFKQDMIGPADPG-UHFFFAOYSA-N 0 1 262.353 1.667 40 0 CDABMN CN(Cc1ccccc1)C1CC[NH+](CC(=O)[O-])CC1 ZINC000079416012 356995406 /nfs/dbraw/zinc/99/54/06/356995406.db2.gz IKFKQDMIGPADPG-UHFFFAOYSA-N 0 1 262.353 1.667 40 0 CDABMN C[C@@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 ZINC000072397370 357832085 /nfs/dbraw/zinc/83/20/85/357832085.db2.gz DOESPACIFNRHPZ-CYBMUJFWSA-N 0 1 276.384 1.688 40 0 CDABMN c1nnc(N2CC[C@@H]3[C@@H]2CCN3Cc2cccnc2)s1 ZINC000096184882 358713518 /nfs/dbraw/zinc/71/35/18/358713518.db2.gz JIDMZKFHKFRXEB-OLZOCXBDSA-N 0 1 287.392 1.786 40 0 CDABMN COc1ncnc2c1CCN(Cc1ccco1)CC2 ZINC000096255554 358728288 /nfs/dbraw/zinc/72/82/88/358728288.db2.gz BTVRWUHERGUYLL-UHFFFAOYSA-N 0 1 259.309 1.679 40 0 CDABMN [NH3+]Cc1c([O-])nc(-c2ccc(Cl)cc2)[nH]c1=O ZINC000222556886 359355093 /nfs/dbraw/zinc/35/50/93/359355093.db2.gz HUUMRJJDYCEOBQ-UHFFFAOYSA-N 0 1 251.673 1.255 40 0 CDABMN Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN)n2)cc1 ZINC000000270459 361656298 /nfs/dbraw/zinc/65/62/98/361656298.db2.gz DYHHNDZNQXGJSI-UHFFFAOYSA-N 0 1 293.352 1.180 40 0 CDABMN Cn1cc(CN2CCC[C@H](c3ccncn3)C2)cn1 ZINC000257208123 190012639 /nfs/dbraw/zinc/01/26/39/190012639.db2.gz BKWFMYLDFZSEAT-ZDUSSCGKSA-N 0 1 257.341 1.590 40 0 CDABMN CC(C)C(=O)N[C@H]1CCN(Cc2ccccn2)CC[C@@H]1O ZINC000257234698 190016655 /nfs/dbraw/zinc/01/66/55/190016655.db2.gz GUSRTHSBOLLXQM-GJZGRUSLSA-N 0 1 291.395 1.179 40 0 CDABMN CO[C@H]1CCCOC12CCN(Cc1ccnc(C)n1)CC2 ZINC000257251997 190020170 /nfs/dbraw/zinc/02/01/70/190020170.db2.gz JTEAYBVEZIOPIP-HNNXBMFYSA-N 0 1 291.395 1.945 40 0 CDABMN Cc1ccn(CCC(=O)N2CCNC[C@@H]2c2ccccc2)n1 ZINC000257274336 190025045 /nfs/dbraw/zinc/02/50/45/190025045.db2.gz NKOFFLJPVCJEFW-MRXNPFEDSA-N 0 1 298.390 1.755 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)Cc2c(C)n[nH]c2C)C1 ZINC000257330200 190034707 /nfs/dbraw/zinc/03/47/07/190034707.db2.gz XNIFPBPTEAELBG-GFCCVEGCSA-N 0 1 287.367 1.617 40 0 CDABMN CN1CCN(c2ccc([C@H](O)c3ccccc3)cn2)CC1 ZINC000072225529 390624185 /nfs/dbraw/zinc/62/41/85/390624185.db2.gz BJHHTHZEFOVBTJ-QGZVFWFLSA-N 0 1 283.375 1.915 40 0 CDABMN O=C([O-])[C@@H]1C[NH2+][C@@H](c2cc3c(cc2Cl)OCO3)S1 ZINC000408976484 390971221 /nfs/dbraw/zinc/97/12/21/390971221.db2.gz FSXLKURSWFYHNN-VHSXEESVSA-N 0 1 287.724 1.857 40 0 CDABMN CCN(CC)c1ncc(CN[C@H]2CCCNC2=O)s1 ZINC000019526522 391324192 /nfs/dbraw/zinc/32/41/92/391324192.db2.gz YCJWHIAEUQOGRY-NSHDSACASA-N 0 1 282.413 1.358 40 0 CDABMN COC(=O)CSc1nc(-c2ccccn2)n[nH]1 ZINC000005016670 170056014 /nfs/dbraw/zinc/05/60/14/170056014.db2.gz WWXSDLXETCIVPR-UHFFFAOYSA-N 0 1 250.283 1.132 40 0 CDABMN CONC(=O)Cc1csc(Nc2cc(C)ccn2)n1 ZINC000049029651 175459715 /nfs/dbraw/zinc/45/97/15/175459715.db2.gz BPGHDXGDIDVVIC-UHFFFAOYSA-N 0 1 278.337 1.810 40 0 CDABMN CC[C@H]1CCCCN1CC(=O)Nc1cc(C)nn1C ZINC000071814560 176269099 /nfs/dbraw/zinc/26/90/99/176269099.db2.gz KQSBLBKYFDMSPY-LBPRGKRZSA-N 0 1 264.373 1.932 40 0 CDABMN Cc1nccc([C@H]2CCCN(Cc3cnn(C)c3)C2)n1 ZINC000072355932 176375668 /nfs/dbraw/zinc/37/56/68/176375668.db2.gz CLTRFPPICHZAQN-AWEZNQCLSA-N 0 1 271.368 1.898 40 0 CDABMN CO[C@H]1CN(CC(=O)N2CCCCC2)CC[C@@]12CCCO2 ZINC000257297951 277343798 /nfs/dbraw/zinc/34/37/98/277343798.db2.gz RJMBFLHPFGAMLC-HOCLYGCPSA-N 0 1 296.411 1.269 40 0 CDABMN CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410739 278377386 /nfs/dbraw/zinc/37/73/86/278377386.db2.gz QZNBZCUDEMDTEA-LLVKDONJSA-N 0 1 284.356 1.545 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1cc(F)c(F)c(F)c1 ZINC000063008302 300322502 /nfs/dbraw/zinc/32/25/02/300322502.db2.gz SPJALNBAJGJVQW-ZETCQYMHSA-N 0 1 258.243 1.538 40 0 CDABMN c1ccc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)nc1 ZINC000096055851 185076140 /nfs/dbraw/zinc/07/61/40/185076140.db2.gz NXYQUPCGKFIZPQ-CABCVRRESA-N 0 1 281.363 1.725 40 0 CDABMN Cc1ccc(CNC[C@H]2OCCc3cn(C)nc32)o1 ZINC000096059680 185080769 /nfs/dbraw/zinc/08/07/69/185080769.db2.gz PXLRKZYKVXACFI-CYBMUJFWSA-N 0 1 261.325 1.725 40 0 CDABMN CNC(=O)C1=NO[C@@]2(CCN(CCc3ccccc3)C2)C1 ZINC000096074489 185087945 /nfs/dbraw/zinc/08/79/45/185087945.db2.gz NHVISRZKXPIPKP-INIZCTEOSA-N 0 1 287.363 1.196 40 0 CDABMN COC(=O)[C@H]1CCCCC[C@@H]1NCc1nncn1C ZINC000162451446 342436838 /nfs/dbraw/zinc/43/68/38/342436838.db2.gz NOPBUMJJSUYNKX-QWRGUYRKSA-N 0 1 266.345 1.027 40 0 CDABMN CS[C@H](C)CNC(=O)[C@H]1NCCc2ccccc21 ZINC000136172437 362310660 /nfs/dbraw/zinc/31/06/60/362310660.db2.gz UMOVNOLSZYBACU-MFKMUULPSA-N 0 1 264.394 1.741 40 0 CDABMN CC1(C)[C@@]2(C(=O)N3CCNCC3)CC[C@]1(C)C(=O)C2 ZINC000085385639 179046466 /nfs/dbraw/zinc/04/64/66/179046466.db2.gz OYTYSASBDMVZTC-CABCVRRESA-N 0 1 264.369 1.204 40 0 CDABMN Cc1ccc2nc(C3CN(S(C)(=O)=O)C3)[nH]c2c1 ZINC000085467298 179072614 /nfs/dbraw/zinc/07/26/14/179072614.db2.gz GXBAVAUOUIHZTD-UHFFFAOYSA-N 0 1 265.338 1.230 40 0 CDABMN CC(C)N1CCCC[C@H]1c1cc(CCO)n(C)n1 ZINC000205700968 348744052 /nfs/dbraw/zinc/74/40/52/348744052.db2.gz OZLZYDAVBIGXHD-AWEZNQCLSA-N 0 1 251.374 1.890 40 0 CDABMN C[C@H]1CCCCN1CCNS(=O)(=O)N1CCCCC1 ZINC000019496378 356487414 /nfs/dbraw/zinc/48/74/14/356487414.db2.gz GMLPYRJUEHSNAR-ZDUSSCGKSA-N 0 1 289.445 1.181 40 0 CDABMN CCN1CCN(c2ccc(N)cc2C(=O)OC)CC1 ZINC000041082244 356533924 /nfs/dbraw/zinc/53/39/24/356533924.db2.gz SOZVGXKUTJAABO-UHFFFAOYSA-N 0 1 263.341 1.197 40 0 CDABMN CC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1 ZINC000022911751 356624600 /nfs/dbraw/zinc/62/46/00/356624600.db2.gz AXMCECNEBNXCQG-UHFFFAOYSA-N 0 1 293.436 1.772 40 0 in-vitro CDABMN CCc1nnc2sc(C3=CCN(CC)CC3)nn12 ZINC000073636223 356938029 /nfs/dbraw/zinc/93/80/29/356938029.db2.gz FDFISXCZGCUQFJ-UHFFFAOYSA-N 0 1 263.370 1.857 40 0 CDABMN N=C1c2ccccc2C(=O)N1c1[nH]nc2ncccc21 ZINC000003852579 283270985 /nfs/dbraw/zinc/27/09/85/283270985.db2.gz VMUBSVGORYBBJI-UHFFFAOYSA-N 0 1 263.260 1.944 40 0 CDABMN Cc1ccc(N2CCC[C@H](c3cc(CCO)n[nH]3)C2)nn1 ZINC000072369115 357831082 /nfs/dbraw/zinc/83/10/82/357831082.db2.gz FZYFITZOEINHKN-LBPRGKRZSA-N 0 1 287.367 1.427 40 0 CDABMN Cn1nccc1[C@@H]1CCCCN1C(=O)CCc1cnc[nH]1 ZINC000329266719 202258649 /nfs/dbraw/zinc/25/86/49/202258649.db2.gz CXMMTGSRUKAPCN-AWEZNQCLSA-N 0 1 287.367 1.830 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(C[C@H]2C(=O)Nc2cccc(F)c2)C1 ZINC000096227320 358723360 /nfs/dbraw/zinc/72/33/60/358723360.db2.gz BWFFZWXJBVBJGW-WFASDCNBSA-N 0 1 292.310 1.561 40 0 CDABMN O=C(NC1CCC1)[C@@H]1C[C@H]2OCCN(CC3CC3)[C@@H]2C1 ZINC000096251685 358726823 /nfs/dbraw/zinc/72/68/23/358726823.db2.gz DKAXMWMHSNZWKK-NWANDNLSSA-N 0 1 278.396 1.545 40 0 CDABMN O=C(NCCn1cccc1)[C@H]1CCc2[nH]cnc2C1 ZINC000225511959 374625283 /nfs/dbraw/zinc/62/52/83/374625283.db2.gz GVDWVWIFTYSJMN-NSHDSACASA-N 0 1 258.325 1.133 40 0 CDABMN CC(C)[C@H](C(=O)NCc1n[n-]c(=S)n1C)[NH+]1CCCC1 ZINC000067050211 375252430 /nfs/dbraw/zinc/25/24/30/375252430.db2.gz SFKULIDMPUBZIO-LLVKDONJSA-N 0 1 297.428 1.214 40 0 CDABMN Cc1ncc(CN2CCC[C@H](c3cc[nH]n3)C2)cn1 ZINC000257235430 190016828 /nfs/dbraw/zinc/01/68/28/190016828.db2.gz GXUWHDXJSCVXTK-ZDUSSCGKSA-N 0 1 257.341 1.888 40 0 CDABMN Cc1cc(C[C@@H]2COCCN(Cc3ccccn3)C2)ncn1 ZINC000257217830 190014131 /nfs/dbraw/zinc/01/41/31/190014131.db2.gz DAUNPNUBLPNAQS-HNNXBMFYSA-N 0 1 298.390 1.871 40 0 CDABMN O=C([O-])C[N@H+]1CCOC[C@@H](Cc2ccccc2F)C1 ZINC000257295613 190028129 /nfs/dbraw/zinc/02/81/29/190028129.db2.gz QZDQPWKMEBBOMO-NSHDSACASA-N 0 1 267.300 1.401 40 0 CDABMN O=C(NCC[C@H]1CCCCO1)[C@H]1Cc2ccccc2CN1 ZINC000224089478 391511627 /nfs/dbraw/zinc/51/16/27/391511627.db2.gz GVBKJKQZNPWVHB-HZPDHXFCSA-N 0 1 288.391 1.776 40 0 CDABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccc(F)c2)[NH2+]1 ZINC000005818941 170143631 /nfs/dbraw/zinc/14/36/31/170143631.db2.gz HGUJPIVNFSBYCA-MNOVXSKESA-N 0 1 261.256 1.237 40 0 CDABMN COCCN1CCN(Cc2ccc3ncccc3c2)CC1 ZINC000072397778 176395751 /nfs/dbraw/zinc/39/57/51/176395751.db2.gz GSUDAHVSQFCQIK-UHFFFAOYSA-N 0 1 285.391 1.999 40 0 CDABMN CC(=O)N[C@H]1CCCC[C@H]1[N@H+](CC(=O)[O-])C(C)C ZINC000079405091 278176556 /nfs/dbraw/zinc/17/65/56/278176556.db2.gz MBLHSRDQXJMBKN-NWDGAFQWSA-N 0 1 256.346 1.229 40 0 CDABMN CCCc1cc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)n[nH]1 ZINC000585289210 342258750 /nfs/dbraw/zinc/25/87/50/342258750.db2.gz NWMWETYLMONJPV-OAHLLOKOSA-N 0 1 291.351 1.326 40 0 CDABMN CN(C)c1cccc(CC[C@@H]2CCCCN2CC(N)=O)n1 ZINC000257278546 282297867 /nfs/dbraw/zinc/29/78/67/282297867.db2.gz OCRCITCQFRSYEF-AWEZNQCLSA-N 0 1 290.411 1.420 40 0 CDABMN CS[C@@H](C)CNC(=O)[C@@H]1NCCc2ccccc21 ZINC000136172457 362311458 /nfs/dbraw/zinc/31/14/58/362311458.db2.gz UMOVNOLSZYBACU-GXFFZTMASA-N 0 1 264.394 1.741 40 0 CDABMN CCOC(=O)c1cc(Cl)ccc1NS(C)(=O)=O ZINC000001655446 355945217 /nfs/dbraw/zinc/94/52/17/355945217.db2.gz JTPHRBYAWFJCGS-UHFFFAOYSA-N 0 1 277.729 1.888 40 0 CDABMN Cc1nn(C)c(C)c1-c1noc([C@@H]2CCCCN2)n1 ZINC000095095288 366326041 /nfs/dbraw/zinc/32/60/41/366326041.db2.gz NEPLITBKVFNELZ-JTQLQIEISA-N 0 1 261.329 1.902 40 0 CDABMN C[NH+]1CCN(CCCOc2ccc(C(=O)[O-])cc2)CC1 ZINC000019798117 358143084 /nfs/dbraw/zinc/14/30/84/358143084.db2.gz RZANIGBOIBLQJO-UHFFFAOYSA-N 0 1 278.352 1.401 40 0 CDABMN COc1cc(C=O)ccc1OCCCCN1CCOCC1 ZINC000206982983 358682119 /nfs/dbraw/zinc/68/21/19/358682119.db2.gz JXQCKOVRYQXHJG-UHFFFAOYSA-N 0 1 293.363 1.999 40 0 CDABMN CS(=O)(=O)N1CC2(C1)CCN(Cc1ccsc1)C2 ZINC000096202758 358719126 /nfs/dbraw/zinc/71/91/26/358719126.db2.gz KSJAEAZDXNROKO-UHFFFAOYSA-N 0 1 286.422 1.215 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(C[C@H](Nc3cccc(F)c3)CO2)C1 ZINC000096220039 358721878 /nfs/dbraw/zinc/72/18/78/358721878.db2.gz UTAUGXMFQLRXNN-ZFWWWQNUSA-N 0 1 294.326 1.556 40 0 CDABMN O=C1C[C@H]2[C@@H](CCN2Cc2ccoc2)N1c1cncnc1 ZINC000096245928 358725566 /nfs/dbraw/zinc/72/55/66/358725566.db2.gz GKUJDYHWUXQGSA-KGLIPLIRSA-N 0 1 284.319 1.449 40 0 CDABMN CCN(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410548 284193409 /nfs/dbraw/zinc/19/34/09/284193409.db2.gz XCBBALHAYUXVCC-SNVBAGLBSA-N 0 1 272.345 1.402 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1cccc(Cl)c1 ZINC000218464245 372827229 /nfs/dbraw/zinc/82/72/29/372827229.db2.gz HPROAGMMWQGCJM-GARJFASQSA-N 0 1 259.758 1.568 40 0 CDABMN COc1cc(CNC(=O)[C@@H]2CCc3[nH]cnc3C2)ccn1 ZINC000225513875 374629307 /nfs/dbraw/zinc/62/93/07/374629307.db2.gz QSPJIBNVRKENDP-LLVKDONJSA-N 0 1 286.335 1.235 40 0 CDABMN O=C(c1ccc(Br)cc1)[C@H]1CCNC1=O ZINC000002527314 375191619 /nfs/dbraw/zinc/19/16/19/375191619.db2.gz QXZJMPTUCLHTNU-SECBINFHSA-N 0 1 268.110 1.768 40 0 CDABMN Cc1cccc(C2(O)CCN([C@@H]3COC[C@@H]3O)CC2)c1 ZINC000257206590 190011724 /nfs/dbraw/zinc/01/17/24/190011724.db2.gz BECXQANKSLAAJU-CABCVRRESA-N 0 1 277.364 1.038 40 0 CDABMN CC(=O)NCc1ccc([C@H]2CCCN2Cc2cnc[nH]2)nc1 ZINC000257208085 190011976 /nfs/dbraw/zinc/01/19/76/190011976.db2.gz BKQXXRHNTYXCGS-MRXNPFEDSA-N 0 1 299.378 1.778 40 0 CDABMN CC(=O)N1CC[C@H](c2[nH]ncc2-c2ccnc(N)c2)C1 ZINC000257234265 190016941 /nfs/dbraw/zinc/01/69/41/190016941.db2.gz GSVDUZSHINURBE-NSHDSACASA-N 0 1 271.324 1.390 40 0 CDABMN Cc1ccnc([C@H]2CCN(Cc3cnccn3)C2)n1 ZINC000257232449 190017207 /nfs/dbraw/zinc/01/72/07/190017207.db2.gz GKWWUVLDOQAGHY-LBPRGKRZSA-N 0 1 255.325 1.565 40 0 CDABMN Cc1cc(C)nc([C@]2(C)CCCN2C(=O)c2ccn[nH]2)n1 ZINC000257225798 190015287 /nfs/dbraw/zinc/01/52/87/190015287.db2.gz FHWJASQAWVMMDZ-HNNXBMFYSA-N 0 1 285.351 1.968 40 0 CDABMN O[C@@H]1CN(Cc2ccncc2)C[C@H]1Oc1ccccc1 ZINC000257287173 190027267 /nfs/dbraw/zinc/02/72/67/190027267.db2.gz POUZPQWWVYKQKX-HZPDHXFCSA-N 0 1 270.332 1.706 40 0 CDABMN C[C@@]1(C(=O)NCc2cccc(Cl)c2)CNCCO1 ZINC000257273351 190024618 /nfs/dbraw/zinc/02/46/18/190024618.db2.gz NGENFUUDBABUBY-ZDUSSCGKSA-N 0 1 268.744 1.335 40 0 CDABMN C[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cc[nH]n3)[nH]c2c1 ZINC000100378338 390448843 /nfs/dbraw/zinc/44/88/43/390448843.db2.gz FDWDHUONLKCDBV-MRVPVSSYSA-N 0 1 294.318 1.813 40 0 in-man CDABMN CC[C@H](O)c1cnc(N2CCN(CC)CC2)c(C)c1 ZINC000072222587 390623165 /nfs/dbraw/zinc/62/31/65/390623165.db2.gz GKBIFZMIRXXPLU-AWEZNQCLSA-N 0 1 263.385 1.975 40 0 CDABMN COc1ccc([C@@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])cc1OC ZINC000252515413 392796830 /nfs/dbraw/zinc/79/68/30/392796830.db2.gz JQVHSNOUCFPATK-WDEREUQCSA-N 0 1 265.309 1.434 40 0 CDABMN CCOC(=O)C[C@@]1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1 ZINC000001707338 285783728 /nfs/dbraw/zinc/78/37/28/285783728.db2.gz MZUPUIOJKDNYMB-KCJUWKMLSA-N 0 1 261.343 1.224 40 0 CDABMN O=C(NCCc1nc(-c2cccnc2)n[nH]1)C1CCCC1 ZINC000072373517 176384783 /nfs/dbraw/zinc/38/47/83/176384783.db2.gz VEYZLRJKVGZKQO-UHFFFAOYSA-N 0 1 285.351 1.716 40 0 CDABMN O=C(NCCc1n[nH]c(-c2cccnc2)n1)C1CCCC1 ZINC000072373517 176384785 /nfs/dbraw/zinc/38/47/85/176384785.db2.gz VEYZLRJKVGZKQO-UHFFFAOYSA-N 0 1 285.351 1.716 40 0 CDABMN CNc1ccc(C[C@@H]2CCCN(Cc3c[nH]cn3)C2)nn1 ZINC000072387287 176392715 /nfs/dbraw/zinc/39/27/15/176392715.db2.gz SPTTYAJDDNAUEI-LBPRGKRZSA-N 0 1 286.383 1.696 40 0 CDABMN Cc1cccc(CN2CCC[C@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388614 176393148 /nfs/dbraw/zinc/39/31/48/176393148.db2.gz MAXWROLTXIWCOC-ZDUSSCGKSA-N 0 1 285.351 1.549 40 0 CDABMN CC1=C[C@@H](C)[C@@H](C(=O)[O-])[C@H](C(=O)N2CC[NH+](C)CC2)C1 ZINC000004151556 281690016 /nfs/dbraw/zinc/69/00/16/281690016.db2.gz WWKUJJPNJHOTEE-JHJVBQTASA-N 0 1 280.368 1.064 40 0 CDABMN CCn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 ZINC000059232977 523303850 /nfs/dbraw/zinc/30/38/50/523303850.db2.gz XLUDJLGQKISLCL-YRNVUSSQSA-N 0 1 255.277 1.842 40 0 CDABMN C[C@@]1(C(=O)[O-])CC(c2cnc(N3CCCCC3)nc2)=[NH+]O1 ZINC000226084564 1161390032 /nfs/dbraw/zinc/39/00/32/1161390032.db2.gz RAZHHWHZECOXQJ-AWEZNQCLSA-N 0 1 290.323 1.435 40 0 CDABMN Cc1nc(COC[C@H]2CNCc3ncn(C)c32)cs1 ZINC000096045037 185071947 /nfs/dbraw/zinc/07/19/47/185071947.db2.gz SHSWROMNAXNXKD-SNVBAGLBSA-N 0 1 278.381 1.589 40 0 CDABMN CN(C)C(=O)[C@H]1CO[C@H]2CCN(Cc3ccoc3)C[C@H]2C1 ZINC000096065993 185084457 /nfs/dbraw/zinc/08/44/57/185084457.db2.gz XAAAQOJKRMXKNC-KFWWJZLASA-N 0 1 292.379 1.595 40 0 CDABMN CO[C@]1(COc2cccc(C)c2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585275145 342255908 /nfs/dbraw/zinc/25/59/08/342255908.db2.gz YFJZVRXIVTWHTH-MRXNPFEDSA-N 0 1 293.363 1.939 40 0 CDABMN NCC(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc21 ZINC000096332288 351542972 /nfs/dbraw/zinc/54/29/72/351542972.db2.gz ZBLAUFZIDYQKPF-HNNXBMFYSA-N 0 1 297.358 1.728 40 0 CDABMN COc1cc(OC)nc(NS(=O)(=O)c2ccccc2)n1 ZINC000016215079 356434109 /nfs/dbraw/zinc/43/41/09/356434109.db2.gz REPYIWODFNJVJV-UHFFFAOYSA-N 0 1 295.320 1.295 40 0 CDABMN CC(C)n1nc(CN2CCCC2)c2c1CN(CCO)CC2 ZINC000096255958 358728933 /nfs/dbraw/zinc/72/89/33/358728933.db2.gz RFXITCBAZGZKPZ-UHFFFAOYSA-N 0 1 292.427 1.410 40 0 CDABMN Cc1cccc(NC(=O)[C@H]2CCc3[nH]cnc3C2)n1 ZINC000225510132 374581507 /nfs/dbraw/zinc/58/15/07/374581507.db2.gz OJQAUNJTYBVSSL-JTQLQIEISA-N 0 1 256.309 1.857 40 0 CDABMN Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1nnc(C)s1)C2 ZINC000225518315 374650461 /nfs/dbraw/zinc/65/04/61/374650461.db2.gz CUUGPDGVEDBYPP-QMMMGPOBSA-N 0 1 277.353 1.622 40 0 CDABMN CCCn1cc(CNCc2c(C)cnn2C)c(C)n1 ZINC000256052275 190004147 /nfs/dbraw/zinc/00/41/47/190004147.db2.gz MQPUYIMHAQZNHR-UHFFFAOYSA-N 0 1 261.373 1.933 40 0 CDABMN c1cc(CN2CCC3(CC(Nc4ccncn4)C3)C2)n[nH]1 ZINC000257209105 190012204 /nfs/dbraw/zinc/01/22/04/190012204.db2.gz BOZGYNLSMSSRCK-UHFFFAOYSA-N 0 1 284.367 1.666 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)C2CCOCC2)C1 ZINC000257211390 190012327 /nfs/dbraw/zinc/01/23/27/190012327.db2.gz BYQXKWXMWJDTDZ-CYBMUJFWSA-N 0 1 277.368 1.851 40 0 CDABMN CNc1ncccc1CN1CCOC[C@H]1c1[nH]ncc1C ZINC000257215928 190013156 /nfs/dbraw/zinc/01/31/56/190013156.db2.gz CSGXSJRCPDOLSA-ZDUSSCGKSA-N 0 1 287.367 1.728 40 0 CDABMN Cc1ccnc([C@H]2CCN(Cc3cnc(N(C)C)nc3)C2)n1 ZINC000257266617 190023564 /nfs/dbraw/zinc/02/35/64/190023564.db2.gz MDSSHVGJYIIBEI-AWEZNQCLSA-N 0 1 298.394 1.631 40 0 CDABMN Cc1cc([C@H]2CN(Cc3cnc[nH]3)CCO2)nc(C)n1 ZINC000257335636 190036308 /nfs/dbraw/zinc/03/63/08/190036308.db2.gz YLDCNHJAFVUILT-CQSZACIVSA-N 0 1 273.340 1.390 40 0 CDABMN CC[C@@H]([C@H](N)c1ccc(OC)cc1)S(C)(=O)=O ZINC000096524919 390539692 /nfs/dbraw/zinc/53/96/92/390539692.db2.gz VTQUSULPHMQUGY-NWDGAFQWSA-N 0 1 257.355 1.518 40 0 CDABMN CN1CCN(c2ncccn2)C[C@@H]1c1ccccc1 ZINC000072366658 390628109 /nfs/dbraw/zinc/62/81/09/390628109.db2.gz QWJSLMWMTAPIHL-CQSZACIVSA-N 0 1 254.337 1.970 40 0 CDABMN CCOC(=O)[C@H](C)N1CC[C@H]2C(=O)CCCC[C@@H]21 ZINC000095951499 390911873 /nfs/dbraw/zinc/91/18/73/390911873.db2.gz SIHSXNRSSWYSFM-TUAOUCFPSA-N 0 1 253.342 1.772 40 0 CDABMN CC(C)N(C)Cc1nnc2n1CC[N@H+](CC1CC1)CC2 ZINC000096058960 390912447 /nfs/dbraw/zinc/91/24/47/390912447.db2.gz HKNZOECKHOEOSN-UHFFFAOYSA-N 0 1 277.416 1.386 40 0 CDABMN OCCc1cc([C@@H]2CCCN2Cc2ccncc2)n[nH]1 ZINC000072385029 176389478 /nfs/dbraw/zinc/38/94/78/176389478.db2.gz ALSNTZHISSQRRP-HNNXBMFYSA-N 0 1 272.352 1.677 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)Cc2cccnc2)C1 ZINC000072385375 176389804 /nfs/dbraw/zinc/38/98/04/176389804.db2.gz BGKDOONBEMQTPF-CYBMUJFWSA-N 0 1 270.336 1.672 40 0 CDABMN COc1ccc([C@H]2C[C@H](C)N(CCS(C)(=O)=O)C2)cc1 ZINC000076393053 177014426 /nfs/dbraw/zinc/01/44/26/177014426.db2.gz WPLZMBYXNBJWHB-JSGCOSHPSA-N 0 1 297.420 1.918 40 0 CDABMN COc1ncnc2c1CCN(Cc1c(C)noc1C)CC2 ZINC000096058737 278098832 /nfs/dbraw/zinc/09/88/32/278098832.db2.gz BLLJTMAIIMHFTG-UHFFFAOYSA-N 0 1 288.351 1.691 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1nccs1 ZINC000257261102 279007220 /nfs/dbraw/zinc/00/72/20/279007220.db2.gz LFSPPTHPAHFCSQ-SNVBAGLBSA-N 0 1 264.354 1.748 40 0 CDABMN CC(C)N(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410640 279299547 /nfs/dbraw/zinc/29/95/47/279299547.db2.gz XUFXBHWAIGWPLC-LLVKDONJSA-N 0 1 286.372 1.791 40 0 CDABMN O=C1NC(=O)C2(CCCC2)C(=O)N1c1ccccc1 ZINC000001752258 280278711 /nfs/dbraw/zinc/27/87/11/280278711.db2.gz UDMFULAVIAWHCY-UHFFFAOYSA-N 0 1 258.277 1.830 40 0 CDABMN c1ccc(P(N2CCOCC2)N2CCOCC2)cc1 ZINC000001737365 304855119 /nfs/dbraw/zinc/85/51/19/304855119.db2.gz LQFNADMUTCJBTG-UHFFFAOYSA-N 0 1 280.308 1.288 40 0 CDABMN CN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1 ZINC000012530159 1165537821 /nfs/dbraw/zinc/53/78/21/1165537821.db2.gz LWNDXJRVRHGNLA-ZDUSSCGKSA-N 0 1 270.336 1.083 40 0 biogenic,in-vitro CDABMN O=C(NCc1cn2c(n1)CN(CC1CC1)CC2)C1CCC1 ZINC000096059472 185081379 /nfs/dbraw/zinc/08/13/79/185081379.db2.gz PSLKYOZKDLECDZ-UHFFFAOYSA-N 0 1 288.395 1.525 40 0 CDABMN COCCN1CC[C@@]12CCN(C(=O)c1ccccc1F)C2 ZINC000096075959 185089165 /nfs/dbraw/zinc/08/91/65/185089165.db2.gz NYFSMQLCQCBHKU-MRXNPFEDSA-N 0 1 292.354 1.763 40 0 CDABMN CN(C)CC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000096081362 185090610 /nfs/dbraw/zinc/09/06/10/185090610.db2.gz XRUYUHQNSJCMCJ-RYUDHWBXSA-N 0 1 293.392 1.016 40 0 CDABMN Cc1nc(CN2CCC[C@@]3(CN(C)C3=O)C2)cs1 ZINC000585099664 342212199 /nfs/dbraw/zinc/21/21/99/342212199.db2.gz VROYJZKWNDHFTO-CYBMUJFWSA-N 0 1 265.382 1.506 40 0 CDABMN CO[C@@H]1COC[C@@H](N(C)Cc2cc3ccccc3[nH]2)[C@@H]1O ZINC000585292033 342258995 /nfs/dbraw/zinc/25/89/95/342258995.db2.gz VZLGQPXLZGXJNQ-OAGGEKHMSA-N 0 1 290.363 1.374 40 0 CDABMN CN(C[C@@H]1CCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410450 356992748 /nfs/dbraw/zinc/99/27/48/356992748.db2.gz MQCBVWFBDGPRJQ-JTQLQIEISA-N 0 1 272.345 1.402 40 0 CDABMN C[C@H]1CN(C(=O)OCc2ccccc2)CC[N@H+]1CC(=O)[O-] ZINC000079420081 356996259 /nfs/dbraw/zinc/99/62/59/356996259.db2.gz PDTRJIAGZKUIJK-LBPRGKRZSA-N 0 1 292.335 1.414 40 0 CDABMN Cc1ccccc1CS(=O)(=O)NC1CCN(C)CC1 ZINC000074861078 357929005 /nfs/dbraw/zinc/92/90/05/357929005.db2.gz LKKVRSZLWCXLPW-UHFFFAOYSA-N 0 1 282.409 1.509 40 0 CDABMN CN1C[C@H](CO)CC12CN(C(=O)c1ccc(F)c(F)c1)C2 ZINC000585093821 358098616 /nfs/dbraw/zinc/09/86/16/358098616.db2.gz HRENZTBOUQYCEJ-SNVBAGLBSA-N 0 1 296.317 1.103 40 0 CDABMN CNC(=O)C[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)C[C@H]2O1 ZINC000096217246 358721304 /nfs/dbraw/zinc/72/13/04/358721304.db2.gz VEPMSCMRZFMQMO-AEGPPILISA-N 0 1 292.354 1.551 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1 ZINC000096220034 358721839 /nfs/dbraw/zinc/72/18/39/358721839.db2.gz UTAUGXMFQLRXNN-DZGCQCFKSA-N 0 1 294.326 1.556 40 0 CDABMN CCN1CCN(C)C2(CCN(Cc3ccoc3)CC2)C1=O ZINC000096230028 358723703 /nfs/dbraw/zinc/72/37/03/358723703.db2.gz WTXSKWQBZHWUPR-UHFFFAOYSA-N 0 1 291.395 1.408 40 0 CDABMN CN(C)Cc1[nH]nc2c1CCN(C(=O)CC1CC1)C2 ZINC000096255839 358728820 /nfs/dbraw/zinc/72/88/20/358728820.db2.gz SKUGAHGDPXLFIU-UHFFFAOYSA-N 0 1 262.357 1.156 40 0 CDABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2cccc(F)c2)[NH2+]1 ZINC000005818935 304151062 /nfs/dbraw/zinc/15/10/62/304151062.db2.gz HGUJPIVNFSBYCA-WDEREUQCSA-N 0 1 261.256 1.237 40 0 CDABMN O=C(Nc1ncccn1)c1ccc(CN2CCCC2)o1 ZINC000027984045 375168686 /nfs/dbraw/zinc/16/86/86/375168686.db2.gz OVRLHDVLBRXVAH-UHFFFAOYSA-N 0 1 272.308 1.918 40 0 CDABMN CN1CCC[C@@H]1c1ccnc(C(=O)NCC2CC2)c1 ZINC000257205129 190011286 /nfs/dbraw/zinc/01/12/86/190011286.db2.gz AXUPWHQQNRFMSN-CQSZACIVSA-N 0 1 259.353 1.988 40 0 CDABMN Cc1ccccc1-c1cc(NC(=O)[C@@H]2CNCCO2)n[nH]1 ZINC000257197929 190010110 /nfs/dbraw/zinc/01/01/10/190010110.db2.gz NOXNCKBVQUXONU-ZDUSSCGKSA-N 0 1 286.335 1.312 40 0 CDABMN CNc1cc(C)nc([C@H]2CN(Cc3cnc[nH]3)CCO2)c1 ZINC000257246188 190019307 /nfs/dbraw/zinc/01/93/07/190019307.db2.gz ISYHNFBDVLCQNU-OAHLLOKOSA-N 0 1 287.367 1.728 40 0 CDABMN Cc1ccnn1CCC(=O)N1CCNC[C@H]1c1ccccc1 ZINC000257284446 190026498 /nfs/dbraw/zinc/02/64/98/190026498.db2.gz PCTGDFYJXGNISM-INIZCTEOSA-N 0 1 298.390 1.755 40 0 CDABMN COC(=O)C1CCN(C(=O)[C@H](N)c2ccccc2)CC1 ZINC000040458812 174269127 /nfs/dbraw/zinc/26/91/27/174269127.db2.gz AGMBZCOYTBEWJN-CYBMUJFWSA-N 0 1 276.336 1.098 40 0 CDABMN CC(C)(C)C(=O)NCCc1nc(-c2ccncc2)n[nH]1 ZINC000072373522 176384606 /nfs/dbraw/zinc/38/46/06/176384606.db2.gz JQQDMUHHIYFJJI-UHFFFAOYSA-N 0 1 273.340 1.572 40 0 CDABMN C[C@@]1(C(N)=O)CN(Cc2cccc3ccccc32)CCO1 ZINC000072379455 176386481 /nfs/dbraw/zinc/38/64/81/176386481.db2.gz FACAUZJEWBWVCC-KRWDZBQOSA-N 0 1 284.359 1.916 40 0 CDABMN Cc1nc([N-]c2nncs2)cc([C@@H]2CC[N@H+](C)C2)n1 ZINC000072382624 176388484 /nfs/dbraw/zinc/38/84/84/176388484.db2.gz SWADDLTXKFMHGU-SECBINFHSA-N 0 1 276.369 1.799 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cnco2)C1 ZINC000072386324 176391340 /nfs/dbraw/zinc/39/13/40/176391340.db2.gz OZOREYVHYLPVIN-JTQLQIEISA-N 0 1 260.297 1.726 40 0 CDABMN Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)c2cncnc2)C1 ZINC000072388774 176393888 /nfs/dbraw/zinc/39/38/88/176393888.db2.gz CTTHEAPMNSZRTH-HNNXBMFYSA-N 0 1 285.351 1.702 40 0 CDABMN Cc1c[nH]nc1[C@]1(C)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000072388739 176394014 /nfs/dbraw/zinc/39/40/14/176394014.db2.gz MQJFGBBLNKUMMF-CQSZACIVSA-N 0 1 273.340 1.635 40 0 CDABMN O[C@@]12c3ccccc3[C@@H]1CCC[C@H]2N1CCOCC1 ZINC000104299958 280438549 /nfs/dbraw/zinc/43/85/49/280438549.db2.gz DRXFQSHRXGDRHM-XHSDSOJGSA-N 0 1 259.349 1.856 40 0 CDABMN O=C(NCC[C@H]1CCCCO1)[C@@H]1Cc2ccccc2CN1 ZINC000224089370 526387974 /nfs/dbraw/zinc/38/79/74/526387974.db2.gz GVBKJKQZNPWVHB-CVEARBPZSA-N 0 1 288.391 1.776 40 0 CDABMN CN(C)C(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096055563 185076281 /nfs/dbraw/zinc/07/62/81/185076281.db2.gz BWFNQOJSTJUVJJ-UPJWGTAASA-N 0 1 280.393 1.568 40 0 CDABMN O=S1(=O)CC[C@H](CC[N@@H+]2CCCC(F)(F)CC2)C1 ZINC000625769149 342197775 /nfs/dbraw/zinc/19/77/75/342197775.db2.gz CAXXKVKWXBWJKX-NSHDSACASA-N 0 1 281.368 1.932 40 0 CDABMN O=S1(=O)CC[C@H](CCN2CCCC(F)(F)CC2)C1 ZINC000625769149 342197776 /nfs/dbraw/zinc/19/77/76/342197776.db2.gz CAXXKVKWXBWJKX-NSHDSACASA-N 0 1 281.368 1.932 40 0 CDABMN COCc1nnc2n1CCN(Cc1ccc(C)o1)[C@H](C)C2 ZINC000585097702 342211633 /nfs/dbraw/zinc/21/16/33/342211633.db2.gz MWMCIZTTZVEKJK-LLVKDONJSA-N 0 1 290.367 1.773 40 0 CDABMN c1cc2n(n1)CC[C@H](COc1cnccn1)N(C1CCC1)C2 ZINC000585096679 342211866 /nfs/dbraw/zinc/21/18/66/342211866.db2.gz AATPPXUGCXZPKJ-OAHLLOKOSA-N 0 1 299.378 1.879 40 0 CDABMN O[C@@H]1CCN(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1F ZINC000585273365 342255881 /nfs/dbraw/zinc/25/58/81/342255881.db2.gz CZIQJKMYPKVMEK-CZUORRHYSA-N 0 1 289.354 1.974 40 0 CDABMN CCn1cc(C[N@H+]2CCC[C@@]2(COC)CC(=O)NC)cn1 ZINC000585279533 342256959 /nfs/dbraw/zinc/25/69/59/342256959.db2.gz ZWSGMIXHWPRIFW-HNNXBMFYSA-N 0 1 294.399 1.020 40 0 CDABMN O=C(NC1CCCC1)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257262463 136594780 /nfs/dbraw/zinc/59/47/80/136594780.db2.gz LLLWZMGVJFWRJH-OAHLLOKOSA-N 0 1 291.370 1.663 40 0 CDABMN O[C@]12c3ccccc3[C@H]1CCC[C@H]2N1CCOCC1 ZINC000031851958 356770910 /nfs/dbraw/zinc/77/09/10/356770910.db2.gz DRXFQSHRXGDRHM-BZUAXINKSA-N 0 1 259.349 1.856 40 0 CDABMN CC(C)NC(=O)CN[C@@]1(CO)CCCc2ccccc21 ZINC000225648737 375177644 /nfs/dbraw/zinc/17/76/44/375177644.db2.gz JWYHMZJDJMWLNL-MRXNPFEDSA-N 0 1 276.380 1.325 40 0 CDABMN CCc1cc(C(=O)N2CC[C@@H](c3[nH]ncc3C)C2)on1 ZINC000257210955 190012578 /nfs/dbraw/zinc/01/25/78/190012578.db2.gz BWWKMDLSMBIQIZ-SNVBAGLBSA-N 0 1 274.324 1.898 40 0 CDABMN O=C(CN1CC[C@@H](c2cc[nH]n2)C1)N1CCCCC1 ZINC000257241690 190018237 /nfs/dbraw/zinc/01/82/37/190018237.db2.gz HZDULNDSBHJQJT-GFCCVEGCSA-N 0 1 262.357 1.212 40 0 CDABMN CN1CCCN(C(=O)c2cncc(-c3cncnc3)c2)CC1 ZINC000257280558 190025756 /nfs/dbraw/zinc/02/57/56/190025756.db2.gz OLJHTVBVVUCWIW-UHFFFAOYSA-N 0 1 297.362 1.316 40 0 CDABMN CN1CCN(Cc2ncc[nH]2)C[C@H]1c1ccccc1 ZINC000257299165 190029622 /nfs/dbraw/zinc/02/96/22/190029622.db2.gz ROZDFTDOJQTONL-AWEZNQCLSA-N 0 1 256.353 1.898 40 0 CDABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 ZINC000008300449 376532954 /nfs/dbraw/zinc/53/29/54/376532954.db2.gz JXBKKSBXADXFDO-MELADBBJSA-N 0 1 281.400 1.149 40 0 biogenic,in-vitro CDABMN C[C@H]1C[C@@H](OC[C@H](O)CN2CCN(C)CC2)CC(C)(C)C1 ZINC000022588908 390239180 /nfs/dbraw/zinc/23/91/80/390239180.db2.gz YVAWMZJIRZQCSS-ARFHVFGLSA-N 0 1 298.471 1.826 40 0 CDABMN CC(=O)N1CCC[C@H]1c1cccnc1N1CCN(C)CC1 ZINC000072216576 390622222 /nfs/dbraw/zinc/62/22/22/390622222.db2.gz VPSFRVRODMLIOX-HNNXBMFYSA-N 0 1 288.395 1.517 40 0 CDABMN CC[C@H](O)c1cnc(N2CCN(CC)CC2)cc1C ZINC000072223629 390624179 /nfs/dbraw/zinc/62/41/79/390624179.db2.gz KSRKBMIIHMLFOO-AWEZNQCLSA-N 0 1 263.385 1.975 40 0 CDABMN COC(=O)c1ccc(N2CCN(C(C)C)CC2)nc1 ZINC000072225606 390625937 /nfs/dbraw/zinc/62/59/37/390625937.db2.gz OQHPYCNAGNZPGB-UHFFFAOYSA-N 0 1 263.341 1.399 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1N ZINC000242498713 393195452 /nfs/dbraw/zinc/19/54/52/393195452.db2.gz HPROAGMMWQGCJM-VWYCJHECSA-N 0 1 259.758 1.568 40 0 CDABMN C[C@@H]1C[N@H+](CCNc2ncccc2C(=O)[O-])[C@H](C)CO1 ZINC000662884593 413653282 /nfs/dbraw/zinc/65/32/82/413653282.db2.gz WORWNBDWBPWOLA-GHMZBOCLSA-N 0 1 279.340 1.301 40 0 CDABMN C[C@@H]1C[N@@H+](CCNc2ncccc2C(=O)[O-])[C@H](C)CO1 ZINC000662884593 413653293 /nfs/dbraw/zinc/65/32/93/413653293.db2.gz WORWNBDWBPWOLA-GHMZBOCLSA-N 0 1 279.340 1.301 40 0 CDABMN COc1cc(C(=O)N2CCNC[C@H]2C)cc(OC)c1OC ZINC000039003448 174161393 /nfs/dbraw/zinc/16/13/93/174161393.db2.gz KQVYUQQQBZKQKI-SNVBAGLBSA-N 0 1 294.351 1.146 40 0 CDABMN O=C(c1cscn1)N1CCC[C@@H]1c1cc(CO)[nH]n1 ZINC000072385720 176390658 /nfs/dbraw/zinc/39/06/58/176390658.db2.gz FHRPZPLNCSNBBC-LLVKDONJSA-N 0 1 278.337 1.336 40 0 CDABMN CNC(=O)c1c[nH]nc1[C@H]1CCCN1CCc1ccncc1 ZINC000072388616 176393555 /nfs/dbraw/zinc/39/35/55/176393555.db2.gz HEILBNZGUZIRQU-CQSZACIVSA-N 0 1 299.378 1.544 40 0 CDABMN Cc1cn[nH]c1C1(C)CCN(C(=O)c2cnn(C)c2)CC1 ZINC000072388909 176393817 /nfs/dbraw/zinc/39/38/17/176393817.db2.gz MKKUNHHYWCGHML-UHFFFAOYSA-N 0 1 287.367 1.646 40 0 CDABMN Cc1cn[nH]c1[C@]1(C)CCCN(C(=O)Cn2cccn2)C1 ZINC000072388801 176394205 /nfs/dbraw/zinc/39/42/05/176394205.db2.gz ZPKPBPLHFPRANW-OAHLLOKOSA-N 0 1 287.367 1.495 40 0 CDABMN CC(C)(C)OC(=O)[C@@H]([NH3+])Cc1ccc(C(=O)[O-])cc1 ZINC000071863621 278445633 /nfs/dbraw/zinc/44/56/33/278445633.db2.gz CWURYJUXJKXNGE-NSHDSACASA-N 0 1 265.309 1.596 40 0 CDABMN Cc1cn[nH]c1[C@H]1COCCN1Cc1cscn1 ZINC000257269513 279007358 /nfs/dbraw/zinc/00/73/58/279007358.db2.gz MQHVYLOWUVNWPR-LLVKDONJSA-N 0 1 264.354 1.748 40 0 CDABMN COc1ccccc1-c1ncc(CN2CC[C@H](O)C2)cn1 ZINC000430018066 536972004 /nfs/dbraw/zinc/97/20/04/536972004.db2.gz BJAFEMSDXTVWLU-ZDUSSCGKSA-N 0 1 285.347 1.719 40 0 CDABMN CCN1OC2(CC1=O)CCN(Cc1ccc(C)nc1)CC2 ZINC001549167075 968052754 /nfs/dbraw/zinc/05/27/54/968052754.db2.gz LNOUTALUWWVGCW-UHFFFAOYSA-N 0 1 289.379 1.908 40 0 CDABMN COc1ncccc1CN1CCc2ncnc(C)c2CC1 ZINC000096083919 185091962 /nfs/dbraw/zinc/09/19/62/185091962.db2.gz HFYYQTRHBCNQMZ-UHFFFAOYSA-N 0 1 284.363 1.789 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)NCCn1cccc1)C2 ZINC000164242708 361996997 /nfs/dbraw/zinc/99/69/97/361996997.db2.gz XEGRSBBQMVUDNC-GFCCVEGCSA-N 0 1 272.352 1.441 40 0 CDABMN COc1ccc(F)c(CN2C[C@H](OC)[C@@H](CC(N)=O)C2)c1 ZINC000585277240 342256375 /nfs/dbraw/zinc/25/63/75/342256375.db2.gz HFAGMCGBPBTMKT-FZMZJTMJSA-N 0 1 296.342 1.157 40 0 CDABMN O=C1COc2ncc(Cl)cc2N1CCN1CCCCC1 ZINC000005749204 356060536 /nfs/dbraw/zinc/06/05/36/356060536.db2.gz GLYUTNAGTLPCCL-UHFFFAOYSA-N 0 1 295.770 1.946 40 0 CDABMN COc1ccc([C@@H](C)NCC(OC)OC)cc1O ZINC000003847255 356010753 /nfs/dbraw/zinc/01/07/53/356010753.db2.gz HBZSDJIHYFXWII-SECBINFHSA-N 0 1 255.314 1.670 40 0 CDABMN CCCN1CC=C(c2nn3c(C)nnc3s2)CC1 ZINC000073636300 356937561 /nfs/dbraw/zinc/93/75/61/356937561.db2.gz AFRXMFJCHOUHNJ-UHFFFAOYSA-N 0 1 263.370 1.993 40 0 CDABMN CCN(C[C@H]1CC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410567 356992478 /nfs/dbraw/zinc/99/24/78/356992478.db2.gz FMYSCLJESCFOPD-NSHDSACASA-N 0 1 286.372 1.650 40 0 CDABMN C[C@@H]1C[N@@H+](CC(=O)[O-])CCN1C(=O)OCc1ccccc1 ZINC000079420075 356996644 /nfs/dbraw/zinc/99/66/44/356996644.db2.gz QKWKECIYXNCWBZ-GFCCVEGCSA-N 0 1 292.335 1.414 40 0 CDABMN Cc1cc(S(=O)(=O)NC2CCN(C)CC2)ccc1F ZINC000074861067 357929122 /nfs/dbraw/zinc/92/91/22/357929122.db2.gz ZXHUWUSQGVWDIA-UHFFFAOYSA-N 0 1 286.372 1.507 40 0 CDABMN Cc1ccc2cc(CNCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000019823980 358147052 /nfs/dbraw/zinc/14/70/52/358147052.db2.gz UADJWJFQOZPGMJ-UHFFFAOYSA-N 0 1 259.353 1.488 40 0 CDABMN CC(C)N1Cc2n[nH]c(C(=O)N(C)Cc3ccccn3)c2C1 ZINC000096187529 358714866 /nfs/dbraw/zinc/71/48/66/358714866.db2.gz WKRLAAFNWZBWQT-UHFFFAOYSA-N 0 1 299.378 1.801 40 0 CDABMN CCOC[C@@H]1COCCC12CCN(C(=O)CN(C)C)CC2 ZINC000096209148 358720056 /nfs/dbraw/zinc/72/00/56/358720056.db2.gz XPZFQIKKJHUMRV-CQSZACIVSA-N 0 1 298.427 1.230 40 0 CDABMN CCOC[C@@H]1Cn2cncc2CN(CC2CCOCC2)C1 ZINC000096208216 358720588 /nfs/dbraw/zinc/72/05/88/358720588.db2.gz CGIZLXXSJIZWNR-HNNXBMFYSA-N 0 1 293.411 1.778 40 0 CDABMN Cn1cnc(-c2cccc(NC(=O)c3ncccc3O)c2)n1 ZINC000166058805 358934450 /nfs/dbraw/zinc/93/44/50/358934450.db2.gz XVMYAVGIOSUZHY-UHFFFAOYSA-N 0 1 295.302 1.835 40 0 CDABMN Cc1nnc(SCCNC(=O)c2ccc(C)cc2)[nH]1 ZINC000222941240 359386180 /nfs/dbraw/zinc/38/61/80/359386180.db2.gz AGYUWUPDCKUAEZ-UHFFFAOYSA-N 0 1 276.365 1.944 40 0 CDABMN CCOC(CNCc1ccc(OC)c(O)c1)OCC ZINC000001724163 364431782 /nfs/dbraw/zinc/43/17/82/364431782.db2.gz QLEXOQDDYBZCBI-UHFFFAOYSA-N 0 1 269.341 1.890 40 0 CDABMN Cc1cccc(C2(O)CCN([C@@H]3COC[C@H]3O)CC2)c1 ZINC000257206592 190011585 /nfs/dbraw/zinc/01/15/85/190011585.db2.gz BECXQANKSLAAJU-HUUCEWRRSA-N 0 1 277.364 1.038 40 0 CDABMN Cc1ccc(N2CC[C@H](c3cc(CCO)n[nH]3)C2)nn1 ZINC000257284252 190026465 /nfs/dbraw/zinc/02/64/65/190026465.db2.gz PBXALWGFSMPLAG-NSHDSACASA-N 0 1 273.340 1.037 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CCc2ccnn2C)C1 ZINC000257303748 190030759 /nfs/dbraw/zinc/03/07/59/190030759.db2.gz SINLUFAJYXGIGT-GFCCVEGCSA-N 0 1 287.367 1.400 40 0 CDABMN CCN(C[C@@H]1CCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410556 285023330 /nfs/dbraw/zinc/02/33/30/285023330.db2.gz YTHUACCOUUIRSG-NSHDSACASA-N 0 1 286.372 1.792 40 0 CDABMN COC[C@@H]1CN(CC2CCOCC2)Cc2ncn(C)c21 ZINC000096060200 285299833 /nfs/dbraw/zinc/29/98/33/285299833.db2.gz ZENHMLOKIIHUHE-ZDUSSCGKSA-N 0 1 279.384 1.392 40 0 CDABMN COC[C@H]1CN(Cc2ccncc2)CCN(C(C)=O)C1 ZINC000072343685 390627266 /nfs/dbraw/zinc/62/72/66/390627266.db2.gz ZQUABUAYIQBNIG-HNNXBMFYSA-N 0 1 277.368 1.008 40 0 CDABMN CC(C)C(=O)N[C@H]1CCN(CCC(F)(F)F)CC[C@@H]1O ZINC000257343891 391650116 /nfs/dbraw/zinc/65/01/16/391650116.db2.gz ZUTZQHKDTLNHCV-QWRGUYRKSA-N 0 1 296.333 1.536 40 0 CDABMN O=C1CC[C@H](c2n[nH]c(=S)n2-c2ccccc2)N1 ZINC000008436422 170336392 /nfs/dbraw/zinc/33/63/92/170336392.db2.gz UVZGIPRWEXCZEW-SECBINFHSA-N 0 1 260.322 1.881 40 0 CDABMN CNC(=O)CCc1cc(C)nc([C@@H]2CCCCN2)n1 ZINC000072363376 176377413 /nfs/dbraw/zinc/37/74/13/176377413.db2.gz RZSCDMZFYIIRDY-LBPRGKRZSA-N 0 1 262.357 1.278 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)Cn2cccn2)C1 ZINC000072386086 176390967 /nfs/dbraw/zinc/39/09/67/176390967.db2.gz KQZCTOFJJBCHJI-GFCCVEGCSA-N 0 1 273.340 1.321 40 0 CDABMN Cc1cc(CN(C)C(=O)c2cc(C(C)C)nn2C)n[nH]1 ZINC000072398008 176396091 /nfs/dbraw/zinc/39/60/91/176396091.db2.gz IQQVXJTWAUCVAQ-UHFFFAOYSA-N 0 1 275.356 1.847 40 0 CDABMN CC(C)[N@H+]1CCC[C@@H]1C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000908678247 628338502 /nfs/dbraw/zinc/33/85/02/628338502.db2.gz GCUPIDBPLFWDDF-CYBMUJFWSA-N 0 1 282.384 1.573 40 0 CDABMN COC[C@]12COC[C@H]1CN(Cc1cccnc1OC)C2 ZINC000096108626 185099925 /nfs/dbraw/zinc/09/99/25/185099925.db2.gz AOTLXCGOOWTMOP-UKRRQHHQSA-N 0 1 278.352 1.185 40 0 CDABMN CN1C[C@@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 ZINC000096112222 185101040 /nfs/dbraw/zinc/10/10/40/185101040.db2.gz NWSJBUWLJDPHMU-SKDRFNHKSA-N 0 1 267.279 1.871 40 0 biogenic,in-vitro CDABMN COCc1nnc2n1CCN(Cc1ccco1)[C@@H](C)C2 ZINC000585097094 342211882 /nfs/dbraw/zinc/21/18/82/342211882.db2.gz FQQOGILJRPCNFV-NSHDSACASA-N 0 1 276.340 1.464 40 0 CDABMN CNc1ncccc1CN1CC[C@@H]2NC(=O)CCCC[C@H]21 ZINC000019713235 351347995 /nfs/dbraw/zinc/34/79/95/351347995.db2.gz UBLPSJIVNWZFLP-UONOGXRCSA-N 0 1 288.395 1.756 40 0 CDABMN CCOC(=O)C[C@]1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1 ZINC000001707339 355948575 /nfs/dbraw/zinc/94/85/75/355948575.db2.gz MZUPUIOJKDNYMB-LDYMZIIASA-N 0 1 261.343 1.224 40 0 CDABMN COC(=O)[C@@]1(C)C[C@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@@H+]1C ZINC000008730146 356153810 /nfs/dbraw/zinc/15/38/10/356153810.db2.gz XMOABZRGKMLBAQ-SLEUVZQESA-N 0 1 295.310 1.835 40 0 CDABMN COC(=O)[C@@]1(C)C[C@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@H+]1C ZINC000008730146 356153815 /nfs/dbraw/zinc/15/38/15/356153815.db2.gz XMOABZRGKMLBAQ-SLEUVZQESA-N 0 1 295.310 1.835 40 0 CDABMN COc1ccc2c(c1)C=C(CN1CCC(O)CC1)CO2 ZINC000019562257 356491514 /nfs/dbraw/zinc/49/15/14/356491514.db2.gz OMUXDWYZOZLPPQ-UHFFFAOYSA-N 0 1 275.348 1.928 40 0 CDABMN CCCS(=O)(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000033316937 356798941 /nfs/dbraw/zinc/79/89/41/356798941.db2.gz CYXYNMSOFRFXOP-RRFJBIMHSA-N 0 1 298.452 1.556 40 0 CDABMN CCN(C[C@@H]1CCC[N@H+]1Cc1ccccc1)C(=O)CN ZINC000079404186 356989559 /nfs/dbraw/zinc/98/95/59/356989559.db2.gz ZQGIHLJCGMEUGZ-HNNXBMFYSA-N 0 1 275.396 1.458 40 0 CDABMN O=C1NCCO[C@H]2CN(Cc3ccccc3F)CC[C@@H]12 ZINC000096107069 358708446 /nfs/dbraw/zinc/70/84/46/358708446.db2.gz SRPOVYUUTLEVNZ-OCCSQVGLSA-N 0 1 278.327 1.163 40 0 CDABMN CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1 ZINC000096186635 358715380 /nfs/dbraw/zinc/71/53/80/358715380.db2.gz NVZAXVJMILWMPO-ILXRZTDVSA-N 0 1 279.384 1.579 40 0 CDABMN COc1ncccc1CN1CCC2(CN(C)C2=O)CC1 ZINC000096202798 358719648 /nfs/dbraw/zinc/71/96/48/358719648.db2.gz MUJXGQDPWZWPKD-UHFFFAOYSA-N 0 1 275.352 1.144 40 0 CDABMN CO[C@@H]1CO[C@@]2(CCN(Cc3cccc(C)n3)C2)C1 ZINC000096218359 358722230 /nfs/dbraw/zinc/72/22/30/358722230.db2.gz FRKPEGTYIDCTHY-GJZGRUSLSA-N 0 1 262.353 1.770 40 0 CDABMN Cc1cccc(CN2CC[C@H]3[C@@H]2CC(=O)N3CC2CC2)n1 ZINC000096245876 358725654 /nfs/dbraw/zinc/72/56/54/358725654.db2.gz FHEZWEVZXGPYDA-HOTGVXAUSA-N 0 1 285.391 1.975 40 0 CDABMN c1nc2c(c(NC3CCC3)n1)CCN([C@H]1CCOC1)CC2 ZINC000096255787 358728983 /nfs/dbraw/zinc/72/89/83/358728983.db2.gz DGAYMPHTZPKRTO-ZDUSSCGKSA-N 0 1 288.395 1.631 40 0 CDABMN CNC(=O)[C@@H]1CCCN1Cc1ccccc1N(C)C ZINC000075649349 283397050 /nfs/dbraw/zinc/39/70/50/283397050.db2.gz GTNJVGGWOCTEMC-AWEZNQCLSA-N 0 1 261.369 1.463 40 0 CDABMN Cc1nnc(SCC(=O)Nc2ccccc2F)[nH]1 ZINC000059938081 359824796 /nfs/dbraw/zinc/82/47/96/359824796.db2.gz SUBVEKWTKJEVRZ-UHFFFAOYSA-N 0 1 266.301 1.983 40 0 CDABMN Cc1n[nH]c(SCC(=O)Nc2ccccc2F)n1 ZINC000059938081 359824800 /nfs/dbraw/zinc/82/48/00/359824800.db2.gz SUBVEKWTKJEVRZ-UHFFFAOYSA-N 0 1 266.301 1.983 40 0 CDABMN Cc1cc(CN(C)[C@@H]2CCNC2=O)cc2cccnc12 ZINC000335323563 359908761 /nfs/dbraw/zinc/90/87/61/359908761.db2.gz GWEPEMGFFUEOOQ-CQSZACIVSA-N 0 1 269.348 1.864 40 0 CDABMN COc1ccc(-c2nn3c(n[nH]c3=S)[nH]c2=O)cc1 ZINC000027546516 373749728 /nfs/dbraw/zinc/74/97/28/373749728.db2.gz VZMTZJKAMTWLHO-UHFFFAOYSA-N 0 1 275.293 1.189 40 0 CDABMN Cc1[nH]c2ccc(NC(=O)[C@@H]3CNCCO3)cc2c1C ZINC000257198084 190010565 /nfs/dbraw/zinc/01/05/65/190010565.db2.gz SEWMQUWAKCXPED-AWEZNQCLSA-N 0 1 273.336 1.712 40 0 CDABMN CNC(=O)CN1CCC(Cc2ccnc(C)c2)CC1 ZINC000257255115 190021112 /nfs/dbraw/zinc/02/11/12/190021112.db2.gz KGDSOMKEEUJWKH-UHFFFAOYSA-N 0 1 261.369 1.391 40 0 CDABMN COCCN1CCC[C@@H](c2nccnc2Cl)C1 ZINC000257263225 190022079 /nfs/dbraw/zinc/02/20/79/190022079.db2.gz LOYPOCQMISLGSV-SNVBAGLBSA-N 0 1 255.749 1.956 40 0 CDABMN CCOC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218005042 375776615 /nfs/dbraw/zinc/77/66/15/375776615.db2.gz XTTILHAPXQSDJK-NWDGAFQWSA-N 0 1 289.784 1.620 40 0 CDABMN O=C(NC[C@H]1CCCO1)c1c[nH]c2ccccc2c1=O ZINC000003927294 375814927 /nfs/dbraw/zinc/81/49/27/375814927.db2.gz QRVAABUOQNSSAE-SNVBAGLBSA-N 0 1 272.304 1.437 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CCc2ccnn2C)C1 ZINC000257303749 190030708 /nfs/dbraw/zinc/03/07/08/190030708.db2.gz SINLUFAJYXGIGT-LBPRGKRZSA-N 0 1 287.367 1.400 40 0 CDABMN CNC(=O)C1=NO[C@@]2(CCN(Cc3cccc(C)c3)C2)C1 ZINC000096225434 256828451 /nfs/dbraw/zinc/82/84/51/256828451.db2.gz LIJFEPDDYHNWHA-INIZCTEOSA-N 0 1 287.363 1.462 40 0 CDABMN CC[C@@H]([C@H](N)c1cccc(N)c1)S(=O)(=O)CC ZINC000096524947 390539975 /nfs/dbraw/zinc/53/99/75/390539975.db2.gz KHFGTRUQMISORT-NWDGAFQWSA-N 0 1 256.371 1.482 40 0 CDABMN CN1CCN(c2ccc(C3OCCO3)c(F)c2)CC1 ZINC000090505059 135063076 /nfs/dbraw/zinc/06/30/76/135063076.db2.gz SQBLLWYOZCZGHX-UHFFFAOYSA-N 0 1 266.316 1.623 40 0 CDABMN CC(C)Oc1ccc(NC(=O)N2CCNCC2)cc1 ZINC000022012737 171349122 /nfs/dbraw/zinc/34/91/22/171349122.db2.gz HLPOSBBZRPZKDF-UHFFFAOYSA-N 0 1 263.341 1.911 40 0 CDABMN CCN1CCN([C@H](C)C(=O)N(C(C)C)C(C)C)CC1 ZINC000022585951 171393221 /nfs/dbraw/zinc/39/32/21/171393221.db2.gz BABAQWACRPWCAH-CQSZACIVSA-N 0 1 269.433 1.658 40 0 CDABMN CC(C)N1CCC[C@H]1c1nc(-c2cncnc2N)no1 ZINC000035426053 172193929 /nfs/dbraw/zinc/19/39/29/172193929.db2.gz IHUSFDPWVXRYJU-JTQLQIEISA-N 0 1 274.328 1.654 40 0 biogenic,in-vitro CDABMN C[N@H+]1CCC[C@@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000072377381 176385599 /nfs/dbraw/zinc/38/55/99/176385599.db2.gz TUMAEFVOWAIALW-LLVKDONJSA-N 0 1 270.340 1.819 40 0 CDABMN Cc1nc([N-]c2nncs2)cc([C@H]2CC[N@H+](C)C2)n1 ZINC000072382625 176388309 /nfs/dbraw/zinc/38/83/09/176388309.db2.gz SWADDLTXKFMHGU-VIFPVBQESA-N 0 1 276.369 1.799 40 0 CDABMN Cc1nc(NC2CCOCC2)cc([C@@H]2CNCCO2)n1 ZINC000072386969 176392503 /nfs/dbraw/zinc/39/25/03/176392503.db2.gz ZGQFXJFQNDFPPN-ZDUSSCGKSA-N 0 1 278.356 1.037 40 0 CDABMN COc1ccccc1CNC(=O)[C@@H]1CCc2[nH]cnc2C1 ZINC000077875410 177306014 /nfs/dbraw/zinc/30/60/14/177306014.db2.gz FNSOVJOYLASHEM-LLVKDONJSA-N 0 1 285.347 1.840 40 0 CDABMN c1cn2ccnc(N3CCN(C4CCC4)CC3)c2n1 ZINC000306137573 275073300 /nfs/dbraw/zinc/07/33/00/275073300.db2.gz RAERZKVHWQGTHJ-UHFFFAOYSA-N 0 1 257.341 1.404 40 0 CDABMN CC[N@@H+](CC(=O)[O-])C[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393379 276087862 /nfs/dbraw/zinc/08/78/62/276087862.db2.gz AFIMQSUSIMGKTK-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393379 276087864 /nfs/dbraw/zinc/08/78/64/276087864.db2.gz AFIMQSUSIMGKTK-OAHLLOKOSA-N 0 1 276.380 1.915 40 0 CDABMN COC[C@@H]1CN(Cc2ccncc2)CCN(C(C)=O)C1 ZINC000072343686 277254412 /nfs/dbraw/zinc/25/44/12/277254412.db2.gz ZQUABUAYIQBNIG-OAHLLOKOSA-N 0 1 277.368 1.008 40 0 CDABMN Cc1nc2c(ncnc2NCc2nnc3ccccn32)[nH]1 ZINC000046087779 1166301699 /nfs/dbraw/zinc/30/16/99/1166301699.db2.gz AWUPRHUHOZXIOD-UHFFFAOYSA-N 0 1 280.295 1.316 40 0 CDABMN O=S1(=O)CC[C@@H](CC[N@@H+]2CCCC(F)(F)CC2)C1 ZINC000625769148 342197720 /nfs/dbraw/zinc/19/77/20/342197720.db2.gz CAXXKVKWXBWJKX-LLVKDONJSA-N 0 1 281.368 1.932 40 0 CDABMN O=S1(=O)CC[C@@H](CCN2CCCC(F)(F)CC2)C1 ZINC000625769148 342197721 /nfs/dbraw/zinc/19/77/21/342197721.db2.gz CAXXKVKWXBWJKX-LLVKDONJSA-N 0 1 281.368 1.932 40 0 CDABMN COCCN1CC[C@]12CCCN(C(=O)c1cc(C)on1)C2 ZINC000585101825 342212381 /nfs/dbraw/zinc/21/23/81/342212381.db2.gz HSKWMNGSZZWYMQ-HNNXBMFYSA-N 0 1 293.367 1.310 40 0 CDABMN Cn1ccc(S(=O)(=O)N[C@](C)(C2CC2)C(F)(F)F)n1 ZINC000330013576 362120624 /nfs/dbraw/zinc/12/06/24/362120624.db2.gz ADHWVEGSMZMWLS-SECBINFHSA-N 0 1 297.302 1.429 40 0 CDABMN COC[C@@H]1CCC[N@@H+](CC(=O)NCc2ccccc2C)C1 ZINC000079090990 362591300 /nfs/dbraw/zinc/59/13/00/362591300.db2.gz KYAFDYKMTDASOW-OAHLLOKOSA-N 0 1 290.407 1.970 40 0 CDABMN COC[C@@H]1CCCN(CC(=O)NCc2ccccc2C)C1 ZINC000079090990 362591305 /nfs/dbraw/zinc/59/13/05/362591305.db2.gz KYAFDYKMTDASOW-OAHLLOKOSA-N 0 1 290.407 1.970 40 0 CDABMN CCOc1ccc(-c2nc(CO)n[nH]2)cc1OCC ZINC000085384035 179046690 /nfs/dbraw/zinc/04/66/90/179046690.db2.gz YWKVASNXPCFNPH-UHFFFAOYSA-N 0 1 263.297 1.761 40 0 CDABMN C[C@@H]1C[C@H](C)Cc2c(CC3CC(=O)NC(=O)C3)n[nH]c21 ZINC000004878429 356045424 /nfs/dbraw/zinc/04/54/24/356045424.db2.gz BBPDVBDSDKRQTF-DTWKUNHWSA-N 0 1 275.352 1.691 40 0 CDABMN COC[C@@H]1NCCc2cnn(CC3CCOCC3)c21 ZINC000306134417 357252995 /nfs/dbraw/zinc/25/29/95/357252995.db2.gz NMSIVUGHBABGGM-ZDUSSCGKSA-N 0 1 265.357 1.143 40 0 CDABMN OC[C@H]1CCN(Cc2cnc(N3CCCCC3)nc2)C1 ZINC000072398343 357832967 /nfs/dbraw/zinc/83/29/67/357832967.db2.gz OBMGYHCZXHBQOH-ZDUSSCGKSA-N 0 1 276.384 1.281 40 0 CDABMN CCN1C(=O)CCC[C@@]12CCCN(Cc1cncn1C)C2 ZINC000096229844 358724076 /nfs/dbraw/zinc/72/40/76/358724076.db2.gz KTTHFZACPBRBDO-INIZCTEOSA-N 0 1 290.411 1.787 40 0 CDABMN Cc1cc(CNC2CCN(C(=O)c3ccoc3)CC2)no1 ZINC000331803446 204181863 /nfs/dbraw/zinc/18/18/63/204181863.db2.gz CGEQIGMXPNHCDL-UHFFFAOYSA-N 0 1 289.335 1.970 40 0 CDABMN COCC(=O)N1CCN(C[C@H](C)Cc2ccccc2)CC1 ZINC000132171518 375406257 /nfs/dbraw/zinc/40/62/57/375406257.db2.gz XRBUKSRLEGEFCN-OAHLLOKOSA-N 0 1 290.407 1.656 40 0 CDABMN Cc1nn(C)cc1CNCc1cnn(CCF)c1 ZINC000256051771 190003969 /nfs/dbraw/zinc/00/39/69/190003969.db2.gz KLIMFABLOPVSQH-UHFFFAOYSA-N 0 1 251.309 1.184 40 0 CDABMN Nc1cc(CC[C@H]2CN(Cc3cccnc3)CCO2)ccn1 ZINC000257211350 190012071 /nfs/dbraw/zinc/01/20/71/190012071.db2.gz BYOBBFMFWOJQBD-INIZCTEOSA-N 0 1 298.390 1.892 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@]2(C[C@@H]2C(=O)Nc2cccc(F)c2)C1 ZINC000096227321 256828182 /nfs/dbraw/zinc/82/81/82/256828182.db2.gz BWFFZWXJBVBJGW-DOMZBBRYSA-N 0 1 292.310 1.561 40 0 CDABMN O=Cc1cc(F)cc(I)c1O ZINC000225271362 296443306 /nfs/dbraw/zinc/44/33/06/296443306.db2.gz ZINBFZRDAXUHOV-UHFFFAOYSA-N 0 1 266.009 1.948 40 0 CDABMN Cc1n[nH]c(C)c1CNC(=O)c1[nH]nc2c1CCCCC2 ZINC000012146876 390202261 /nfs/dbraw/zinc/20/22/61/390202261.db2.gz OKLQCEHSSTULHL-UHFFFAOYSA-N 0 1 287.367 1.949 40 0 CDABMN COc1ccccc1-c1ccc2nnc(CN)n2n1 ZINC000096516520 390534510 /nfs/dbraw/zinc/53/45/10/390534510.db2.gz MRGLKQOVZVRJQH-UHFFFAOYSA-N 0 1 255.281 1.259 40 0 CDABMN CS(=O)(=O)c1sc2[nH]nc(N)c2c1C1CC1 ZINC000096532218 390542066 /nfs/dbraw/zinc/54/20/66/390542066.db2.gz LRJXIZJZWXLHMQ-UHFFFAOYSA-N 0 1 257.340 1.488 40 0 CDABMN COc1ccc(Br)cc1[C@@H](CO)NCCO ZINC000072417676 391683717 /nfs/dbraw/zinc/68/37/17/391683717.db2.gz QPSUZWQOAJOSRS-SNVBAGLBSA-N 0 1 290.157 1.073 40 0 CDABMN CNc1ccc(N2CCN(C)CC2)c(C(=O)OC)c1 ZINC000226277889 393192188 /nfs/dbraw/zinc/19/21/88/393192188.db2.gz VHYHKYLZBIRKKX-UHFFFAOYSA-N 0 1 263.341 1.267 40 0 CDABMN COc1ccc([C@H](CN)[N@@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000248255447 286372704 /nfs/dbraw/zinc/37/27/04/286372704.db2.gz RWYGQCFWBARQPA-YPMHNXCESA-N 0 1 264.325 1.102 40 0 CDABMN COc1ccc([C@H](CN)[N@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000248255447 286372705 /nfs/dbraw/zinc/37/27/05/286372705.db2.gz RWYGQCFWBARQPA-YPMHNXCESA-N 0 1 264.325 1.102 40 0 CDABMN CNc1cc([C@@H]2CCCCN2CCO)nc(C)n1 ZINC000072359939 176376818 /nfs/dbraw/zinc/37/68/18/176376818.db2.gz LKYOUQSGSKMDGD-LBPRGKRZSA-N 0 1 250.346 1.346 40 0 CDABMN Cc1cc(C(=O)NC(C)C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072365637 176381134 /nfs/dbraw/zinc/38/11/34/176381134.db2.gz JKMKQTSXQCYJEQ-GFCCVEGCSA-N 0 1 276.384 1.732 40 0 CDABMN CC(C)(C)OC(=O)N1CCC(O)(c2cnc[nH]2)CC1 ZINC000026898733 277181261 /nfs/dbraw/zinc/18/12/61/277181261.db2.gz DKRXNASSCMPJDV-UHFFFAOYSA-N 0 1 267.329 1.628 40 0 CDABMN COC(=O)C1=C(O)CC[C@]2(Cc3ccccc3C2=O)C1 ZINC000001642160 277369173 /nfs/dbraw/zinc/36/91/73/277369173.db2.gz WHSAMYQQNBOCPW-WBMJQRKESA-N 0 1 272.300 1.954 40 0 CDABMN CC(=O)NC1CCC([N@H+](CC(=O)[O-])C(C)C)CC1 ZINC000079405086 278087219 /nfs/dbraw/zinc/08/72/19/278087219.db2.gz CDBTZPWRQPDNBR-UHFFFAOYSA-N 0 1 256.346 1.229 40 0 CDABMN C[S@](=O)Cc1ccccc1NC(=O)c1ncccc1O ZINC000153776797 323211770 /nfs/dbraw/zinc/21/17/70/323211770.db2.gz AFQWWJPMNGKRPM-HXUWFJFHSA-N 0 1 290.344 1.918 40 0 CDABMN COCCN1CC[C@H]2C[C@@H](c3nnc(C4CC4)o3)O[C@@H]2C1 ZINC000096046297 185071794 /nfs/dbraw/zinc/07/17/94/185071794.db2.gz HJKBGYFPFYHPCC-RWMBFGLXSA-N 0 1 293.367 1.745 40 0 CDABMN O=C1CCC[C@]2(CCCN(Cc3ccncc3)C2)N1 ZINC000096076995 185089541 /nfs/dbraw/zinc/08/95/41/185089541.db2.gz IJBCBPKCTVCSFV-OAHLLOKOSA-N 0 1 259.353 1.716 40 0 CDABMN COCCN1CC[C@@]12CCN(C(=O)C1CCCC1)C2 ZINC000096075961 185089590 /nfs/dbraw/zinc/08/95/90/185089590.db2.gz XBFRTFIFUGDROR-OAHLLOKOSA-N 0 1 266.385 1.500 40 0 CDABMN CN1CC2(C1)C[C@H](OCc1cccnc1)CS2 ZINC000585105213 342212959 /nfs/dbraw/zinc/21/29/59/342212959.db2.gz QIMLVIFWRMRSFJ-LBPRGKRZSA-N 0 1 250.367 1.788 40 0 CDABMN CO[C@@]1(COc2cccc(F)c2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585274885 342255978 /nfs/dbraw/zinc/25/59/78/342255978.db2.gz QMXKZLQSBCMVMN-HNNXBMFYSA-N 0 1 297.326 1.770 40 0 CDABMN O=C(NC1CC1)[C@@H]1C[C@H]2OCC[C@H]2N(Cc2ccoc2)C1 ZINC000107710924 186188360 /nfs/dbraw/zinc/18/83/60/186188360.db2.gz JBRRNMVOHULBSQ-BPLDGKMQSA-N 0 1 290.363 1.538 40 0 CDABMN CN(CCc1cn[nH]c1)C(=O)c1cc(-c2cccnc2)[nH]n1 ZINC000019586191 356492460 /nfs/dbraw/zinc/49/24/60/356492460.db2.gz UAWSWSYEUCSFCJ-UHFFFAOYSA-N 0 1 296.334 1.510 40 0 CDABMN OCCNCc1ccccc1I ZINC000034752524 356844773 /nfs/dbraw/zinc/84/47/73/356844773.db2.gz HTEMRRFXNWUUFU-UHFFFAOYSA-N 0 1 277.105 1.373 40 0 CDABMN NCC(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000079404113 356989768 /nfs/dbraw/zinc/98/97/68/356989768.db2.gz CHSRVIMTHWTFTE-AWEZNQCLSA-N 0 1 261.369 1.116 40 0 CDABMN CC(C)(C)OC(=O)NC[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079410392 356992352 /nfs/dbraw/zinc/99/23/52/356992352.db2.gz PSZSZEWAVUEAEW-VIFPVBQESA-N 0 1 258.318 1.060 40 0 CDABMN COC[C@@H]1Cn2ncnc2CN(CC2CCC2)C1 ZINC000096189202 358715042 /nfs/dbraw/zinc/71/50/42/358715042.db2.gz RTFAVJAAOIAEMF-LBPRGKRZSA-N 0 1 250.346 1.156 40 0 CDABMN Cc1cnc(N2CC3(C2)CCN(Cc2cccnc2)C3)nc1 ZINC000096202514 358718810 /nfs/dbraw/zinc/71/88/10/358718810.db2.gz VPCMCGIATLYJQL-UHFFFAOYSA-N 0 1 295.390 1.892 40 0 CDABMN Cc1ncnc2c1CCN(Cc1nccn1C)CC2 ZINC000096254945 358728097 /nfs/dbraw/zinc/72/80/97/358728097.db2.gz UWLYSJSBKULHGD-UHFFFAOYSA-N 0 1 257.341 1.119 40 0 CDABMN CN1CCN(c2ccc(N)cc2C(=O)N2CCCC2)CC1 ZINC000225486981 359594192 /nfs/dbraw/zinc/59/41/92/359594192.db2.gz MMEPXAJJCZEXNO-UHFFFAOYSA-N 0 1 288.395 1.257 40 0 CDABMN O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CC2CC2)C1 ZINC000015674521 360759041 /nfs/dbraw/zinc/75/90/41/360759041.db2.gz XBKVGSUPBBYILX-OLZOCXBDSA-N 0 1 286.335 1.649 40 0 biogenic,in-vitro CDABMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OC ZINC000409047122 363868380 /nfs/dbraw/zinc/86/83/80/363868380.db2.gz NGFHTKJEJJZGGI-WEVVVXLNSA-N 0 1 296.710 1.928 40 0 CDABMN Cc1ccc2nc([C@H]3CCN(S(C)(=O)=O)C3)[nH]c2c1 ZINC000049168708 373982017 /nfs/dbraw/zinc/98/20/17/373982017.db2.gz RBUALBMALGSFFT-JTQLQIEISA-N 0 1 279.365 1.620 40 0 biogenic,in-vitro CDABMN Cc1c(CNCc2cc(C(C)C)nn2C)cnn1C ZINC000256050626 190003074 /nfs/dbraw/zinc/00/30/74/190003074.db2.gz FVZYAEPQUSKYCG-UHFFFAOYSA-N 0 1 261.373 1.875 40 0 CDABMN C[C@]1(C(=O)NCc2ccccc2Cl)CNCCO1 ZINC000257286383 190026953 /nfs/dbraw/zinc/02/69/53/190026953.db2.gz PLJYKLHEWPOUAA-CYBMUJFWSA-N 0 1 268.744 1.335 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000257309991 190031737 /nfs/dbraw/zinc/03/17/37/190031737.db2.gz UDFZXMLPKASHJI-LBPRGKRZSA-N 0 1 287.367 1.547 40 0 CDABMN Cc1ccc(C2(O)CCN([C@H]3COC[C@@H]3O)CC2)cc1 ZINC000257300654 190029038 /nfs/dbraw/zinc/02/90/38/190029038.db2.gz RVEVTJMCJYCIJM-GJZGRUSLSA-N 0 1 277.364 1.038 40 0 CDABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccsc1 ZINC000257309569 190030795 /nfs/dbraw/zinc/03/07/95/190030795.db2.gz UBKYTYCRMPVDDV-NSHDSACASA-N 0 1 277.349 1.993 40 0 CDABMN O[C@@H]1CN(Cc2cnc[nH]2)C[C@H]1Oc1cccc(F)c1 ZINC000257319174 190033417 /nfs/dbraw/zinc/03/34/17/190033417.db2.gz VRCLHNWQNVPGKT-ZIAGYGMSSA-N 0 1 277.299 1.173 40 0 CDABMN O=c1c2c(O)c3c([nH]c-2nn1-c1ccc(F)cc1)CCC3 ZINC000008020850 285208079 /nfs/dbraw/zinc/20/80/79/285208079.db2.gz LYZZEINVRGYINQ-UHFFFAOYSA-N 0 1 285.278 1.635 40 0 CDABMN CCS(=O)(=O)C1(c2nc(CN)cs2)CCC1 ZINC000096531978 390541680 /nfs/dbraw/zinc/54/16/80/390541680.db2.gz LBDUBFVZBHAUIZ-UHFFFAOYSA-N 0 1 260.384 1.416 40 0 CDABMN CN(C)CC(=O)N1CCC2(CNc3ccccc32)CC1 ZINC000096157313 390913318 /nfs/dbraw/zinc/91/33/18/390913318.db2.gz GFLPNWOHSPOJPX-UHFFFAOYSA-N 0 1 273.380 1.534 40 0 CDABMN CN1C[C@@H]2[C@@H](C1)N(Cc1ccccn1)C(=O)c1cccn12 ZINC000306125053 392106436 /nfs/dbraw/zinc/10/64/36/392106436.db2.gz CFWOKLCLDPVUQZ-HUUCEWRRSA-N 0 1 282.347 1.394 40 0 CDABMN COc1cc(C)c(/C=C2/NC(=O)NC2=O)cc1OC ZINC000004997966 170052022 /nfs/dbraw/zinc/05/20/22/170052022.db2.gz XRAADHZFSKIIFR-WEVVVXLNSA-N 0 1 262.265 1.193 40 0 CDABMN CCN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 ZINC000022233977 171379968 /nfs/dbraw/zinc/37/99/68/171379968.db2.gz CFUYDQZHNSJJPJ-UHFFFAOYSA-N 0 1 285.347 1.306 40 0 CDABMN Cc1ccc(CN[C@@]2(C)CCS(=O)(=O)C2)cc1 ZINC000035223112 172067275 /nfs/dbraw/zinc/06/72/75/172067275.db2.gz KEZBPYQRTSLLLG-ZDUSSCGKSA-N 0 1 253.367 1.662 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(S(=O)(=O)C(C)C)C1 ZINC000072361416 176377376 /nfs/dbraw/zinc/37/73/76/176377376.db2.gz RURCNNCFAYYUKQ-NSHDSACASA-N 0 1 271.386 1.636 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)c1cnccn1 ZINC000072363948 176378746 /nfs/dbraw/zinc/37/87/46/176378746.db2.gz MUVQHRGVQOGWSX-LLVKDONJSA-N 0 1 257.297 1.485 40 0 CDABMN Cn1cc(CN2CCC[C@H]2c2cc(CCO)[nH]n2)cn1 ZINC000072364270 176379028 /nfs/dbraw/zinc/37/90/28/176379028.db2.gz UDVSOLIUKASHDX-AWEZNQCLSA-N 0 1 275.356 1.015 40 0 CDABMN COc1ccc(CN2CCOC[C@H](OC)C2)cc1 ZINC000077265941 177246767 /nfs/dbraw/zinc/24/67/67/177246767.db2.gz WOZSBIIHFJILRI-CQSZACIVSA-N 0 1 251.326 1.542 40 0 biogenic,in-vitro CDABMN CC(=O)N1CCC[C@@H](C[N@@H+](CC(=O)[O-])C(C)C)C1 ZINC000079405071 278005280 /nfs/dbraw/zinc/00/52/80/278005280.db2.gz ILZFBFIYPGGAOK-GFCCVEGCSA-N 0 1 256.346 1.040 40 0 CDABMN CN1CCN([C@H]2c3ccccc3OC(C)(C)[C@@H]2O)CC1 ZINC000019366515 290056607 /nfs/dbraw/zinc/05/66/07/290056607.db2.gz BKTHJGILZXJQLV-LSDHHAIUSA-N 0 1 276.380 1.507 40 0 CDABMN CN1CC[C@@]2(c3ccccc3)CC[N@@H+](CC(=O)[O-])C[C@H]12 ZINC000096058435 290188652 /nfs/dbraw/zinc/18/86/52/290188652.db2.gz XEMBREHWYNAZEH-HOCLYGCPSA-N 0 1 274.364 1.419 40 0 CDABMN COC(=O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1 ZINC000000402729 482487335 /nfs/dbraw/zinc/48/73/35/482487335.db2.gz ZVJJJFLRYHVRLN-CYBMUJFWSA-N 0 1 259.309 1.284 40 0 CDABMN C[C@@]1(C(=O)NCc2cscc2Cl)CNCCO1 ZINC001548449093 967500272 /nfs/dbraw/zinc/50/02/72/967500272.db2.gz WGWHXUJKXWMVSD-NSHDSACASA-N 0 1 274.773 1.396 40 0 CDABMN O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1CCCN1 ZINC000002575113 342001984 /nfs/dbraw/zinc/00/19/84/342001984.db2.gz QYLKTBGZGZGWHP-LLVKDONJSA-N 0 1 250.254 1.390 40 0 CDABMN c1cc2n(n1)C[C@@H](COCC1CC1)CN([C@H]1CCOC1)C2 ZINC000253596989 362441548 /nfs/dbraw/zinc/44/15/48/362441548.db2.gz YVKSCWZGGJNTKH-HOCLYGCPSA-N 0 1 291.395 1.530 40 0 CDABMN CCc1nc(CN2CCC(=O)Nc3cc(F)ccc32)n[nH]1 ZINC000159279979 344788025 /nfs/dbraw/zinc/78/80/25/344788025.db2.gz ZKYXYDRNYBLKNV-UHFFFAOYSA-N 0 1 289.314 1.855 40 0 CDABMN CC(C)NC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccoc2)C1 ZINC000107715217 186188168 /nfs/dbraw/zinc/18/81/68/186188168.db2.gz SLXOVHLEIWQMHG-RRFJBIMHSA-N 0 1 292.379 1.784 40 0 CDABMN CC(C)c1nccn1C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000195545749 363453519 /nfs/dbraw/zinc/45/35/19/363453519.db2.gz OQPUCFZDIPNVQJ-MELADBBJSA-N 0 1 281.400 1.477 40 0 CDABMN CN(C[C@@H]1CC[N@@H+](CC(=O)[O-])C1)C(=O)OC(C)(C)C ZINC000079410461 356992045 /nfs/dbraw/zinc/99/20/45/356992045.db2.gz UEGZUDINZCLSIP-JTQLQIEISA-N 0 1 272.345 1.260 40 0 CDABMN Cc1ccc(N2CCC[C@@H](c3cc(CCO)n[nH]3)C2)nn1 ZINC000072369116 357831146 /nfs/dbraw/zinc/83/11/46/357831146.db2.gz FZYFITZOEINHKN-GFCCVEGCSA-N 0 1 287.367 1.427 40 0 CDABMN Cc1ccccc1C(=O)N1CC2(C1)C[C@@H](CO)CN2C ZINC000585093988 358099927 /nfs/dbraw/zinc/09/99/27/358099927.db2.gz WONQYENQIOPEKO-CYBMUJFWSA-N 0 1 274.364 1.134 40 0 CDABMN O=C([N-]C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(F)(F)F ZINC000005480373 358703121 /nfs/dbraw/zinc/70/31/21/358703121.db2.gz GHBNKDTUGOITPV-UWVGGRQHSA-N 0 1 264.291 1.929 40 0 CDABMN O=C([N-]C[C@@H]1CCC[N@H+]2CCCC[C@@H]12)C(F)(F)F ZINC000005480373 358703125 /nfs/dbraw/zinc/70/31/25/358703125.db2.gz GHBNKDTUGOITPV-UWVGGRQHSA-N 0 1 264.291 1.929 40 0 CDABMN COCC[C@@H]1COC2(C1)CCN(Cc1cc[nH]n1)CC2 ZINC000096220179 358722521 /nfs/dbraw/zinc/72/25/21/358722521.db2.gz YJBIDHAIHZUJCI-ZDUSSCGKSA-N 0 1 279.384 1.817 40 0 CDABMN CCOCc1nnn2c1CN(C1CCOCC1)CCC2 ZINC000096256049 358728915 /nfs/dbraw/zinc/72/89/15/358728915.db2.gz JYDPNZYVCAAHQS-UHFFFAOYSA-N 0 1 280.372 1.199 40 0 CDABMN COC(=O)CCC(=O)C=C(O)C(=O)Nc1ccc(F)cc1 ZINC000102985126 358898987 /nfs/dbraw/zinc/89/89/87/358898987.db2.gz JOCGZKDOBVOSFK-UHFFFAOYSA-N 0 1 295.266 1.246 40 0 CDABMN CN1C(=O)c2ccc(F)cc2O[C@H]2CN(CC3CC3)C[C@H]21 ZINC000514289365 360125578 /nfs/dbraw/zinc/12/55/78/360125578.db2.gz JAFDBWJFVGXHGC-HIFRSBDPSA-N 0 1 290.338 1.753 40 0 biogenic,in-vitro CDABMN CCn1ccc(=O)c(NC(=O)c2c(O)cccc2F)c1 ZINC000225403356 374300297 /nfs/dbraw/zinc/30/02/97/374300297.db2.gz VUDFALCXTDRYKI-UHFFFAOYSA-N 0 1 276.267 1.965 40 0 CDABMN Cc1cc([C@H]2CCCN(c3nc4n[nH]cc4c(=O)[nH]3)C2)[nH]n1 ZINC000225751750 375197451 /nfs/dbraw/zinc/19/74/51/375197451.db2.gz YGFZMENBNNIMLH-VIFPVBQESA-N 0 1 299.338 1.062 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cn(C)nc2C)C1 ZINC000257226833 190015096 /nfs/dbraw/zinc/01/50/96/190015096.db2.gz FMJQPBQIULVSGL-LBPRGKRZSA-N 0 1 287.367 1.780 40 0 CDABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2cnc(C)cn2)C1 ZINC000257251987 190019770 /nfs/dbraw/zinc/01/97/70/190019770.db2.gz JTDLYJDMGNFXSL-CYBMUJFWSA-N 0 1 299.378 1.911 40 0 CDABMN OCCN1CCN(c2ccc3cccc(O)c3n2)CC1 ZINC000041669514 134884409 /nfs/dbraw/zinc/88/44/09/134884409.db2.gz VGFCHHJPBAIKTO-UHFFFAOYSA-N 0 1 273.336 1.055 40 0 CDABMN O=c1cnn(Cc2ccc(Cl)cc2Cl)c(=O)[nH]1 ZINC000005530727 170109644 /nfs/dbraw/zinc/10/96/44/170109644.db2.gz BRSIMDBTTDALGE-UHFFFAOYSA-N 0 1 272.091 1.287 40 0 CDABMN O=C(C1CC1)N1CCC(NCc2cscn2)CC1 ZINC000040505086 174301703 /nfs/dbraw/zinc/30/17/03/174301703.db2.gz AELJYIVDISFXAF-UHFFFAOYSA-N 0 1 265.382 1.634 40 0 CDABMN Cc1nccc([C@@H]2CCCN(Cc3cnn(C)c3)C2)n1 ZINC000072355931 176375839 /nfs/dbraw/zinc/37/58/39/176375839.db2.gz CLTRFPPICHZAQN-CQSZACIVSA-N 0 1 271.368 1.898 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1Cc1ccccn1 ZINC000072366140 176381084 /nfs/dbraw/zinc/38/10/84/176381084.db2.gz BXGCYLFOLFOEFM-ZDUSSCGKSA-N 0 1 285.351 1.501 40 0 CDABMN NC(=O)CN1CC[C@H](Cc2cncc3ccccc32)C1 ZINC000072367885 176382572 /nfs/dbraw/zinc/38/25/72/176382572.db2.gz WAPRTCGVYUQJCB-GFCCVEGCSA-N 0 1 269.348 1.585 40 0 CDABMN COc1cccc2[nH]nc(Br)c(=O)c21 ZINC000225741198 278022534 /nfs/dbraw/zinc/02/25/34/278022534.db2.gz NMSIXOMJENDTDQ-UHFFFAOYSA-N 0 1 255.071 1.694 40 0 CDABMN C[C@@H]1OC(=O)[C@@H]2[C@@H]1N1CCc3ccccc3[C@@H]1C[C@H]2O ZINC000020111861 279038987 /nfs/dbraw/zinc/03/89/87/279038987.db2.gz MPEJFJFZVUSBET-FRDLFTECSA-N 0 1 273.332 1.281 40 0 CDABMN Cn1cc(CN2CCC[C@@]3(CCCC(=O)N3)C2)cn1 ZINC000096049936 279336075 /nfs/dbraw/zinc/33/60/75/279336075.db2.gz XNGSTYWOWPDLJA-AWEZNQCLSA-N 0 1 262.357 1.055 40 0 CDABMN CCc1nc([C@@H](C)N2C(=O)c3ccccc3C2=O)n[nH]1 ZINC000095532216 185004916 /nfs/dbraw/zinc/00/49/16/185004916.db2.gz QMWTWUTZRPWWAK-MRVPVSSYSA-N 0 1 270.292 1.724 40 0 CDABMN O=C(NCC[C@H]1CNCc2ccnn21)C1CC(F)(F)C1 ZINC000585112614 342213553 /nfs/dbraw/zinc/21/35/53/342213553.db2.gz UIPJAKQDGDOLBK-JTQLQIEISA-N 0 1 284.310 1.079 40 0 CDABMN O=C([O-])C[N@@H+]1CC[C@@H](O)[C@H](Cc2ccc(Cl)cc2)C1 ZINC000585269027 342254434 /nfs/dbraw/zinc/25/44/34/342254434.db2.gz IBBXLPHGKWYLOD-DGCLKSJQSA-N 0 1 283.755 1.650 40 0 CDABMN Cc1ccccc1OC[C@]1(O)COCCN(C)C1 ZINC000585275708 342256025 /nfs/dbraw/zinc/25/60/25/342256025.db2.gz IGFWTEXDSSBVMT-CQSZACIVSA-N 0 1 251.326 1.067 40 0 CDABMN CO[C@@H]1COC[C@@H](N(C)Cc2ccncc2C)[C@@H]1OC ZINC000585292118 342259017 /nfs/dbraw/zinc/25/90/17/342259017.db2.gz YAYJXHJWTDORPB-KFWWJZLASA-N 0 1 280.368 1.251 40 0 CDABMN [NH3+][C@@H]1CCc2nc(-c3ccncc3)[n-]c(=O)c2CC1 ZINC000141521301 348742287 /nfs/dbraw/zinc/74/22/87/348742287.db2.gz AVTDDPWYLZVFOR-JTQLQIEISA-N 0 1 256.309 1.038 40 0 CDABMN O=C([O-])CCC[NH+]1CCN(CC(F)(F)F)CC1 ZINC000061941648 362953330 /nfs/dbraw/zinc/95/33/30/362953330.db2.gz XZDGMQGMWSSEJE-UHFFFAOYSA-N 0 1 254.252 1.031 40 0 CDABMN CC[C@@H]1CN(c2nc3[nH]ncc3c(=O)[nH]2)C[C@@H](CC)O1 ZINC000333491305 363000466 /nfs/dbraw/zinc/00/04/66/363000466.db2.gz DKDXXYVHFFFWLY-RKDXNWHRSA-N 0 1 277.328 1.452 40 0 CDABMN COc1cc(C[C@H](N)C(C)=O)cc(OC)c1OC ZINC000001563855 355940279 /nfs/dbraw/zinc/94/02/79/355940279.db2.gz DABZWAIDJQIHCS-JTQLQIEISA-N 0 1 253.298 1.171 40 0 CDABMN O=C(NCc1n[nH]c(-c2ccncc2)n1)c1ccco1 ZINC000019342175 356480682 /nfs/dbraw/zinc/48/06/82/356480682.db2.gz VMLGTSSULWZJNP-UHFFFAOYSA-N 0 1 269.264 1.390 40 0 CDABMN Cc1nn(CN2CCN(C)CC2)c2nc3ccccc3nc12 ZINC000022942662 356625480 /nfs/dbraw/zinc/62/54/80/356625480.db2.gz PAFIKZBQMGMSJX-UHFFFAOYSA-N 0 1 296.378 1.493 40 0 CDABMN C[N@@H+](CC(=O)[O-])[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C ZINC000079392350 356989241 /nfs/dbraw/zinc/98/92/41/356989241.db2.gz JZZWKIBXYXKMHD-GHMZBOCLSA-N 0 1 286.372 1.839 40 0 CDABMN OC[C@@H]1CCN(Cc2cnc(N3CCCCC3)nc2)C1 ZINC000072398344 357832919 /nfs/dbraw/zinc/83/29/19/357832919.db2.gz OBMGYHCZXHBQOH-CYBMUJFWSA-N 0 1 276.384 1.281 40 0 CDABMN C[N@@H+](CCc1noc(CCC(=O)[O-])n1)Cc1ccccc1 ZINC000078401010 358036966 /nfs/dbraw/zinc/03/69/66/358036966.db2.gz AOOVMWSFGWZZKT-UHFFFAOYSA-N 0 1 289.335 1.761 40 0 CDABMN CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cccs1 ZINC000096184478 358714039 /nfs/dbraw/zinc/71/40/39/358714039.db2.gz LWVZLRQOCPWCSM-NEPJUHHUSA-N 0 1 286.422 1.356 40 0 CDABMN COCCN1CCN(C2CCOCC2)Cc2cccnc21 ZINC000096198870 358717024 /nfs/dbraw/zinc/71/70/24/358717024.db2.gz BDEXGDDJKDYLJT-UHFFFAOYSA-N 0 1 291.395 1.529 40 0 CDABMN O=C([O-])[C@@H]1C[C@@H]2[C@@H](CCC[C@@H]2O)[N@@H+]1Cc1ccccc1 ZINC000212419847 304145651 /nfs/dbraw/zinc/14/56/51/304145651.db2.gz OZQDMQLGUMDXMR-KBXIAJHMSA-N 0 1 275.348 1.875 40 0 CDABMN CCS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1cccc(Cl)c1 ZINC000218464409 372827377 /nfs/dbraw/zinc/82/73/77/372827377.db2.gz HPROAGMMWQGCJM-HBNTYKKESA-N 0 1 259.758 1.568 40 0 CDABMN CCOC(=O)C1=C(O)CN(c2ccccc2C)C1=O ZINC000227163249 375456881 /nfs/dbraw/zinc/45/68/81/375456881.db2.gz LNJNCONIYVOWRI-UHFFFAOYSA-N 0 1 261.277 1.717 40 0 CDABMN O=C(CN1CCCC1)NCc1ccnc([C@H]2CCCO2)n1 ZINC000257303969 190030790 /nfs/dbraw/zinc/03/07/90/190030790.db2.gz SJNOVYFHBSNWMY-CYBMUJFWSA-N 0 1 290.367 1.040 40 0 CDABMN CO[C@@H]1C[C@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@H]2C1 ZINC000257331693 190035877 /nfs/dbraw/zinc/03/58/77/190035877.db2.gz XTWDXLZDPGYTNW-GDNZZTSVSA-N 0 1 286.335 1.455 40 0 CDABMN Cc1cnc([C@H]2CN(Cc3cnc[nH]3)CCO2)cn1 ZINC000257336305 190036147 /nfs/dbraw/zinc/03/61/47/190036147.db2.gz YNVRAUNQNKFPLO-CYBMUJFWSA-N 0 1 259.313 1.082 40 0 CDABMN CCn1nc(C)c(CN2C[C@H](OC)[C@]3(CCCO3)C2)c1C ZINC000257334903 190036636 /nfs/dbraw/zinc/03/66/36/190036636.db2.gz YHVCAJBZWWKSIF-HOTGVXAUSA-N 0 1 293.411 1.900 40 0 CDABMN CCN(C[C@H]1CCC[N@H+]1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410559 285083203 /nfs/dbraw/zinc/08/32/03/285083203.db2.gz YTHUACCOUUIRSG-LLVKDONJSA-N 0 1 286.372 1.792 40 0 CDABMN CC[C@H]([C@H](N)c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524992 256730510 /nfs/dbraw/zinc/73/05/10/256730510.db2.gz IUGKMHOOMJXAFA-CHWSQXEVSA-N 0 1 271.382 1.908 40 0 CDABMN COc1ccc([C@@H]2C[N@@H+](C)C[C@H]2C(=O)[O-])c(OC)c1 ZINC000242718308 390480216 /nfs/dbraw/zinc/48/02/16/390480216.db2.gz XIUAEWDUYITPRE-NWDGAFQWSA-N 0 1 265.309 1.434 40 0 CDABMN CC(C)N1Cc2cccn2C[C@@H](OCC(=O)N(C)C)C1 ZINC000247978901 391423966 /nfs/dbraw/zinc/42/39/66/391423966.db2.gz JBXYDJXOTDUCCO-CQSZACIVSA-N 0 1 279.384 1.186 40 0 CDABMN COc1ccc([C@@H]2c3c(C)[nH]nc3C(=O)N2C)cc1 ZINC000004908986 286365889 /nfs/dbraw/zinc/36/58/89/286365889.db2.gz UJHKTBHFZDOZMW-CYBMUJFWSA-N 0 1 257.293 1.902 40 0 CDABMN CC(=O)C=C(O)C1CCC(C(=O)C=C(C)O)CC1 ZINC000005012276 170055344 /nfs/dbraw/zinc/05/53/44/170055344.db2.gz QRPVDYILAMDVEP-UHFFFAOYSA-N 0 1 252.310 1.889 40 0 CDABMN CC(=O)C=C(O)C1CCC(C(O)=CC(C)=O)CC1 ZINC000005012276 170055345 /nfs/dbraw/zinc/05/53/45/170055345.db2.gz QRPVDYILAMDVEP-UHFFFAOYSA-N 0 1 252.310 1.889 40 0 CDABMN CCOc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1OC ZINC000006387649 170197319 /nfs/dbraw/zinc/19/73/19/170197319.db2.gz JAMZJCWDTUKQQV-WEVVVXLNSA-N 0 1 296.710 1.928 40 0 CDABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)C1CCCC1 ZINC000012114880 170469358 /nfs/dbraw/zinc/46/93/58/170469358.db2.gz ZRTOWUBETOERQP-UHFFFAOYSA-N 0 1 285.351 1.716 40 0 CDABMN CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1 ZINC000022585848 171393433 /nfs/dbraw/zinc/39/34/33/171393433.db2.gz MAIRCCZGGRGSNE-UHFFFAOYSA-N 0 1 289.379 1.465 40 0 CDABMN CC(C)C(=O)N1CCC(c2nnc3n2CCN(C)C3)CC1 ZINC000072372096 176384709 /nfs/dbraw/zinc/38/47/09/176384709.db2.gz QAFCOAPRWQMEEP-UHFFFAOYSA-N 0 1 291.399 1.086 40 0 CDABMN COCC(=O)N1CCC[C@](C)(c2[nH]ncc2C)C1 ZINC000072388702 176394097 /nfs/dbraw/zinc/39/40/97/176394097.db2.gz TYLMMGYAPNRLBW-ZDUSSCGKSA-N 0 1 251.330 1.245 40 0 CDABMN COC(=O)[C@@H]1CNCc2cc(Br)ccc2N1 ZINC000012649110 277366362 /nfs/dbraw/zinc/36/63/62/277366362.db2.gz WXYFFFUOHNKBHK-JTQLQIEISA-N 0 1 285.141 1.506 40 0 CDABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccccn2)N1c1cccnc1 ZINC000096055705 185075996 /nfs/dbraw/zinc/07/59/96/185075996.db2.gz QKFQBHWGVZQLNX-JKSUJKDBSA-N 0 1 294.358 1.856 40 0 CDABMN Cc1nc(CN2CCC3(CC2)COCCN3C)cs1 ZINC000096074708 185087920 /nfs/dbraw/zinc/08/79/20/185087920.db2.gz MOTYFWZVFXDBPM-UHFFFAOYSA-N 0 1 281.425 1.748 40 0 CDABMN COCc1nnc2n1CCN(CC1=CCCOC1)[C@@H](C)C2 ZINC000585098481 342212032 /nfs/dbraw/zinc/21/20/32/342212032.db2.gz TZUDDKOHRJIXAA-LBPRGKRZSA-N 0 1 292.383 1.018 40 0 CDABMN CN1CC[C@]12CCCN(C(=O)c1nnsc1C1CC1)C2 ZINC000585102032 342212358 /nfs/dbraw/zinc/21/23/58/342212358.db2.gz OHPHCGQPDRFYPP-AWEZNQCLSA-N 0 1 292.408 1.726 40 0 CDABMN Cc1nnc(SCCNC(=O)Cc2cccs2)[nH]1 ZINC000222958550 539043744 /nfs/dbraw/zinc/04/37/44/539043744.db2.gz LQPQWICTOQOYOT-UHFFFAOYSA-N 0 1 282.394 1.626 40 0 CDABMN CO[C@@]1(COc2cccc(C)c2)CCC[N@@H+](CC(=O)[O-])C1 ZINC000585275144 342256052 /nfs/dbraw/zinc/25/60/52/342256052.db2.gz YFJZVRXIVTWHTH-INIZCTEOSA-N 0 1 293.363 1.939 40 0 CDABMN CO[C@@H]1COC[C@@H](N(C)Cc2ccc(Cl)cc2)[C@@H]1O ZINC000585291646 342259027 /nfs/dbraw/zinc/25/90/27/342259027.db2.gz QZWUBKDRZKTOJJ-MCIONIFRSA-N 0 1 285.771 1.547 40 0 CDABMN C[C@@H](NC(=O)c1ccncc1)c1n[nH]c(-c2ccncc2)n1 ZINC000012144623 356289283 /nfs/dbraw/zinc/28/92/83/356289283.db2.gz FMWXTDBVHKXMTH-SNVBAGLBSA-N 0 1 294.318 1.753 40 0 CDABMN NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000028831315 356726867 /nfs/dbraw/zinc/72/68/67/356726867.db2.gz AHYABKMQHGVUIE-UHFFFAOYSA-N 0 1 268.729 1.703 40 0 CDABMN CC(=O)N1CCCC[C@@H]1C[N@@H+](CC(=O)[O-])C(C)C ZINC000079405068 356991520 /nfs/dbraw/zinc/99/15/20/356991520.db2.gz UJBXBFUOSDSBQA-GFCCVEGCSA-N 0 1 256.346 1.182 40 0 CDABMN CCN(Cc1ccccc1)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079416058 356995608 /nfs/dbraw/zinc/99/56/08/356995608.db2.gz HPVBDLHQWLLFAZ-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CC[N@H+](Cc1ccccc1)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079416058 356995610 /nfs/dbraw/zinc/99/56/10/356995610.db2.gz HPVBDLHQWLLFAZ-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN CC[N@@H+](Cc1ccccc1)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079416058 356995614 /nfs/dbraw/zinc/99/56/14/356995614.db2.gz HPVBDLHQWLLFAZ-AWEZNQCLSA-N 0 1 262.353 1.667 40 0 CDABMN C[C@H]1CNCCN1C(=O)c1cccc(Br)c1 ZINC000054370687 357319712 /nfs/dbraw/zinc/31/97/12/357319712.db2.gz IVDRHFORCYXHQD-VIFPVBQESA-N 0 1 283.169 1.883 40 0 CDABMN Cc1cc(C)n(-c2cc(N(C)CC(=O)[O-])[nH+]c(C)n2)n1 ZINC000217510633 358762542 /nfs/dbraw/zinc/76/25/42/358762542.db2.gz WOZNRGRUXYEWAU-UHFFFAOYSA-N 0 1 275.312 1.108 40 0 CDABMN Cc1nc(CNC[C@H]2Cn3nnc(C)c3CO2)cs1 ZINC000096199149 358717452 /nfs/dbraw/zinc/71/74/52/358717452.db2.gz HUGDBFLSWOGDRE-NSHDSACASA-N 0 1 279.369 1.040 40 0 CDABMN O=C([O-])C[N@H+]1CC[C@@]2(C[C@@H](Nc3cccc(F)c3)CO2)C1 ZINC000096220032 358722359 /nfs/dbraw/zinc/72/23/59/358722359.db2.gz UTAUGXMFQLRXNN-UKRRQHHQSA-N 0 1 294.326 1.556 40 0 CDABMN Cc1cccc(CN2CCc3[nH]nc(C(=O)N(C)C)c3C2)n1 ZINC000096254382 358727728 /nfs/dbraw/zinc/72/77/28/358727728.db2.gz XFGKJIRCFRDHDK-UHFFFAOYSA-N 0 1 299.378 1.373 40 0 CDABMN O=S(=O)(C1CC1)N1Cc2n[nH]c(COCC3CC3)c2C1 ZINC000096260220 358729587 /nfs/dbraw/zinc/72/95/87/358729587.db2.gz AAMUIESHRSUBQJ-UHFFFAOYSA-N 0 1 297.380 1.144 40 0 CDABMN CNC(=O)[C@@H]1CCCN1CCOc1ccc(SC)cc1 ZINC000075646554 359295275 /nfs/dbraw/zinc/29/52/75/359295275.db2.gz MYXZOTROURIMRW-AWEZNQCLSA-N 0 1 294.420 1.998 40 0 CDABMN Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1ccccn1)C2 ZINC000225517864 374647973 /nfs/dbraw/zinc/64/79/73/374647973.db2.gz VRPRQIDFPIDAPO-SNVBAGLBSA-N 0 1 256.309 1.857 40 0 CDABMN COc1cc(CNCc2cnn(CCF)c2)ccc1O ZINC000256051510 190003730 /nfs/dbraw/zinc/00/37/30/190003730.db2.gz JKYRAVJTRGAXDQ-UHFFFAOYSA-N 0 1 279.315 1.857 40 0 CDABMN Cc1nccc([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257266264 190023504 /nfs/dbraw/zinc/02/35/04/190023504.db2.gz MCFLOMZFKAULJO-CYBMUJFWSA-N 0 1 259.313 1.082 40 0 CDABMN CN(C)S(=O)(=O)c1ccc2nccc(N)c2c1 ZINC000026444265 391564112 /nfs/dbraw/zinc/56/41/12/391564112.db2.gz NCXWYBCODGLAQH-UHFFFAOYSA-N 0 1 251.311 1.067 40 0 CDABMN CCCNC(=O)c1cc(C)nc([C@H]2CCCN(C)C2)n1 ZINC000072369326 176384187 /nfs/dbraw/zinc/38/41/87/176384187.db2.gz UDGWTYGZXKYUIM-LBPRGKRZSA-N 0 1 276.384 1.734 40 0 CDABMN CC(C)(C)OC(=O)N1CC[C@@H](C[N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000083318413 260189075 /nfs/dbraw/zinc/18/90/75/260189075.db2.gz YAUQKYVMWJTMKW-LLVKDONJSA-N 0 1 298.383 1.792 40 0 CDABMN CN1CC[C@]2(c3ccccc3)CCN(S(C)(=O)=O)C[C@@H]12 ZINC000248088789 290252821 /nfs/dbraw/zinc/25/28/21/290252821.db2.gz BSRQBGMBKLMXBC-HUUCEWRRSA-N 0 1 294.420 1.294 40 0 CDABMN COCCc1cnc2n1CCN(Cc1cc(C)[nH]n1)[C@@H]2C ZINC000585097285 342211498 /nfs/dbraw/zinc/21/14/98/342211498.db2.gz HUYKKVDYXZOOCH-GFCCVEGCSA-N 0 1 289.383 1.680 40 0 CDABMN Cc1cnn(C)c1CN1CCC[C@]2(CCC(=O)O2)C1 ZINC000585282101 342258490 /nfs/dbraw/zinc/25/84/90/342258490.db2.gz AJDVZTMUFUFLOF-AWEZNQCLSA-N 0 1 263.341 1.400 40 0 CDABMN COCC1CCN(CN2CCSC2=S)CC1 ZINC000079002261 362126243 /nfs/dbraw/zinc/12/62/43/362126243.db2.gz VVWHKNHJTDOPMG-UHFFFAOYSA-N 0 1 260.428 1.636 40 0 CDABMN O=C(C[C@H]1[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCC1 ZINC000107253900 186164703 /nfs/dbraw/zinc/16/47/03/186164703.db2.gz OPPPDJRURFWYAZ-MUJYYYPQSA-N 0 1 285.391 1.772 40 0 CDABMN O=C1C[C@@H]2[C@@H](CCN2Cc2ccco2)N1c1cncnc1 ZINC000107800223 186192030 /nfs/dbraw/zinc/19/20/30/186192030.db2.gz OHUPWUWRLUWPMV-ZIAGYGMSSA-N 0 1 284.319 1.449 40 0 CDABMN COCCNCC(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000035311472 356067874 /nfs/dbraw/zinc/06/78/74/356067874.db2.gz JEWDYAOIPTXJTK-UHFFFAOYSA-N 0 1 291.395 1.851 40 0 CDABMN C[C@@H]1CCc2n[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2C1 ZINC000012146912 356289359 /nfs/dbraw/zinc/28/93/59/356289359.db2.gz QSNNLMWYOXEISC-IAQYHMDHSA-N 0 1 299.374 1.998 40 0 CDABMN O=C([O-])CC[N@H+]1CCC[C@H]1CCCn1cccn1 ZINC000012398727 356681077 /nfs/dbraw/zinc/68/10/77/356681077.db2.gz VMXFSKCJZFEAOA-LBPRGKRZSA-N 0 1 251.330 1.602 40 0 CDABMN CCn1nc(C)cc1[C@@H]1CCC[N@H+]1CCC(=O)[O-] ZINC000012398695 356681264 /nfs/dbraw/zinc/68/12/64/356681264.db2.gz FAWKXQZOOMUBEO-NSHDSACASA-N 0 1 251.330 1.823 40 0 CDABMN O=C1NC(=O)/C(=C/c2ccc(O)c(Br)c2)N1 ZINC000016384247 358656853 /nfs/dbraw/zinc/65/68/53/358656853.db2.gz XVZYUOXRDBSMPD-DAXSKMNVSA-N 0 1 283.081 1.335 40 0 CDABMN CN(C)Cc1cnc2n1CCN(C(=O)c1ccco1)CC2 ZINC000096067867 358707813 /nfs/dbraw/zinc/70/78/13/358707813.db2.gz VJXIJGIPMGZHSN-UHFFFAOYSA-N 0 1 288.351 1.236 40 0 CDABMN COc1ccc(CN2C[C@@H]3[C@H](C2)OCCN3C)cc1 ZINC000096248675 358726367 /nfs/dbraw/zinc/72/63/67/358726367.db2.gz DNQOIROCCFIRFG-CABCVRRESA-N 0 1 262.353 1.210 40 0 CDABMN CCOc1ncnc2c1CCN([C@@H]1CCOC1)CC2 ZINC000096255624 358729073 /nfs/dbraw/zinc/72/90/73/358729073.db2.gz HYWBIHHQCXNICM-LLVKDONJSA-N 0 1 263.341 1.065 40 0 CDABMN Cc1nnc(SCC(=O)N(C)Cc2cnc(C)s2)[nH]1 ZINC000072985628 358786826 /nfs/dbraw/zinc/78/68/26/358786826.db2.gz NRWRUBAIIZFVBN-UHFFFAOYSA-N 0 1 297.409 1.629 40 0 CDABMN Cc1n[nH]c(SCC(=O)N(C)Cc2cnc(C)s2)n1 ZINC000072985628 358786828 /nfs/dbraw/zinc/78/68/28/358786828.db2.gz NRWRUBAIIZFVBN-UHFFFAOYSA-N 0 1 297.409 1.629 40 0 CDABMN CCOC[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000031666613 359641212 /nfs/dbraw/zinc/64/12/12/359641212.db2.gz MQCDIELPAMDKKB-OAHLLOKOSA-N 0 1 264.369 1.206 40 0 CDABMN O=C1c2ccccc2C(=O)N1CNC[C@@H](O)c1ccccc1 ZINC000019626129 374763918 /nfs/dbraw/zinc/76/39/18/374763918.db2.gz SBFUVEAAOKVZSG-OAHLLOKOSA-N 0 1 296.326 1.563 40 0 CDABMN COC[C@H]1CCN(C)C2(CN(C(=O)C3=CCCC3)C2)C1 ZINC000306125653 374967744 /nfs/dbraw/zinc/96/77/44/374967744.db2.gz CXAXWKHAPXZOAJ-ZDUSSCGKSA-N 0 1 278.396 1.666 40 0 CDABMN CC(C)Cn1cc(CNCc2cnn(CCF)c2)cn1 ZINC000256050671 190003026 /nfs/dbraw/zinc/00/30/26/190003026.db2.gz GBMHXFVUKIXVCP-UHFFFAOYSA-N 0 1 279.363 1.995 40 0 CDABMN COc1ccc(-c2ccc3nnc([C@@H](C)N)n3n2)cc1OC ZINC000217554857 375671649 /nfs/dbraw/zinc/67/16/49/375671649.db2.gz UCVHKBVNTNCPPD-SECBINFHSA-N 0 1 299.334 1.828 40 0 CDABMN COc1ccc([C@@H]2C[N@@H+](C)C[C@@H]2C(=O)[O-])c(OC)c1 ZINC000217667576 375698900 /nfs/dbraw/zinc/69/89/00/375698900.db2.gz XIUAEWDUYITPRE-RYUDHWBXSA-N 0 1 265.309 1.434 40 0 CDABMN Cc1c[nH]nc1C[C@H]1CCCN(Cc2c[nH]cn2)C1 ZINC000257253012 190020541 /nfs/dbraw/zinc/02/05/41/190020541.db2.gz JXFZUYAFAUABJV-GFCCVEGCSA-N 0 1 259.357 1.896 40 0 CDABMN CCNc1ncc(CNCc2ccc3c(c2)OCO3)cn1 ZINC000062717539 391570771 /nfs/dbraw/zinc/57/07/71/391570771.db2.gz CNPVHXNTPXYDPA-UHFFFAOYSA-N 0 1 286.335 1.927 40 0 CDABMN COc1ccc(CCNC(=O)C2=NN=CC2)cc1OC ZINC000005670923 170126356 /nfs/dbraw/zinc/12/63/56/170126356.db2.gz SQVRFEGHNSVPOS-UHFFFAOYSA-N 0 1 275.308 1.193 40 0 CDABMN C[N@H+](CCC(=O)[O-])Cc1ccn(-c2cccc(F)c2)n1 ZINC000659791762 412481754 /nfs/dbraw/zinc/48/17/54/412481754.db2.gz FKWQLMDJQPBMBG-UHFFFAOYSA-N 0 1 277.299 1.918 40 0 CDABMN C[N@@H+](CCC(=O)[O-])Cc1ccn(-c2cccc(F)c2)n1 ZINC000659791762 412481756 /nfs/dbraw/zinc/48/17/56/412481756.db2.gz FKWQLMDJQPBMBG-UHFFFAOYSA-N 0 1 277.299 1.918 40 0 CDABMN CN1CCC[C@@H]1c1cncc(Nc2cnccn2)n1 ZINC000072376201 176385197 /nfs/dbraw/zinc/38/51/97/176385197.db2.gz AUCUMDCDVMXVHW-LLVKDONJSA-N 0 1 256.313 1.777 40 0 CDABMN Cc1cccc(CN2CCC[C@@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388613 176393326 /nfs/dbraw/zinc/39/33/26/176393326.db2.gz MAXWROLTXIWCOC-CYBMUJFWSA-N 0 1 285.351 1.549 40 0 CDABMN O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCc2[nH]cnc2C1 ZINC000077875423 177305691 /nfs/dbraw/zinc/30/56/91/177305691.db2.gz JELLNDLCWPCIML-LLVKDONJSA-N 0 1 299.330 1.560 40 0 CDABMN CC(C)(C)OC(=O)N1CCC[C@H]1C[N@@H+](CC(=O)[O-])C1CC1 ZINC000083318404 260188937 /nfs/dbraw/zinc/18/89/37/260188937.db2.gz CBAFAGGISZYALE-LBPRGKRZSA-N 0 1 298.383 1.935 40 0 CDABMN C[C@H]1[C@@H](N)C(=O)N1c1cccc(Br)c1 ZINC000225776650 280098758 /nfs/dbraw/zinc/09/87/58/280098758.db2.gz MTVHDCFSVLPWIQ-IMTBSYHQSA-N 0 1 255.115 1.512 40 0 CDABMN Cc1cn[nH]c1[C@H]1CCCCN1S(=O)(=O)N(C)C ZINC000257225839 301033822 /nfs/dbraw/zinc/03/38/22/301033822.db2.gz FICKKYNHYWLFBT-SNVBAGLBSA-N 0 1 272.374 1.052 40 0 CDABMN O=C([O-])[C@@H](CCc1ccccc1)[NH+]1CCS(=O)CC1 ZINC000903892250 626123840 /nfs/dbraw/zinc/12/38/40/626123840.db2.gz ZELFNIBTDZMJFA-CYBMUJFWSA-N 0 1 281.377 1.137 40 0 CDABMN COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 ZINC000096056377 342451594 /nfs/dbraw/zinc/45/15/94/342451594.db2.gz MNWXOHBJSBIHOU-MGPQQGTHSA-N 0 1 265.357 1.188 40 0 CDABMN C[N@@H+]1CC=C(c2c(C(=O)[O-])nnn2-c2ccccc2)CC1 ZINC000096031994 185067572 /nfs/dbraw/zinc/06/75/72/185067572.db2.gz DOUAYVOSLQHSSD-UHFFFAOYSA-N 0 1 284.319 1.684 40 0 CDABMN COCCn1cc2c(n1)[C@@H](CNCc1ccco1)OCC2 ZINC000096059693 185080539 /nfs/dbraw/zinc/08/05/39/185080539.db2.gz BGOLHSDQCBKWRZ-CQSZACIVSA-N 0 1 291.351 1.526 40 0 CDABMN CN(C)C(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1 ZINC000096083190 185093054 /nfs/dbraw/zinc/09/30/54/185093054.db2.gz QHDKNMBQTXBXOK-NWANDNLSSA-N 0 1 289.379 1.149 40 0 CDABMN Cc1cn[nH]c1[C@@H]1CCN(S(=O)(=O)c2cccs2)C1 ZINC000585181898 342232703 /nfs/dbraw/zinc/23/27/03/342232703.db2.gz AMWIJYZLWXTGIQ-SNVBAGLBSA-N 0 1 297.405 1.958 40 0 CDABMN CCc1cc(CNC(=O)CCc2cccnc2)n[nH]1 ZINC000079002216 362126317 /nfs/dbraw/zinc/12/63/17/362126317.db2.gz HJFYNDNZDZMOHD-UHFFFAOYSA-N 0 1 258.325 1.616 40 0 CDABMN Cc1ccc(N2CC[C@@H]3OCCN(C)[C@H]3CC2)nn1 ZINC000248053830 362146981 /nfs/dbraw/zinc/14/69/81/362146981.db2.gz RUAFSQMCKDJSHL-STQMWFEESA-N 0 1 262.357 1.084 40 0 CDABMN Nc1cc(CC[C@@H]2CN(c3cnccn3)CCO2)ccn1 ZINC000257320803 362585678 /nfs/dbraw/zinc/58/56/78/362585678.db2.gz VYSYCQUXKRRWPK-CYBMUJFWSA-N 0 1 285.351 1.292 40 0 CDABMN Nc1cc(CC[C@@H]2CN(c3ncccn3)CCO2)ccn1 ZINC000257324005 362585797 /nfs/dbraw/zinc/58/57/97/362585797.db2.gz WMTUWUNTHJUXNF-CYBMUJFWSA-N 0 1 285.351 1.292 40 0 CDABMN CCOC(=O)c1n[nH]c(COc2ccc(OC)cc2)n1 ZINC000085385740 179046373 /nfs/dbraw/zinc/04/63/73/179046373.db2.gz FUQQKUNVAKBPJL-UHFFFAOYSA-N 0 1 277.280 1.569 40 0 CDABMN Cc1csc(CN2CCC3(CCCNC3=O)CC2)n1 ZINC000108528469 186220508 /nfs/dbraw/zinc/22/05/08/186220508.db2.gz XAIUJEBVHABQLB-UHFFFAOYSA-N 0 1 279.409 1.944 40 0 CDABMN CN1CCO[C@H]2CCN(Cc3ccccc3F)C[C@@H]21 ZINC000108526672 186221275 /nfs/dbraw/zinc/22/12/75/186221275.db2.gz TUKZVPBNONIPHO-GJZGRUSLSA-N 0 1 264.344 1.731 40 0 CDABMN NNc1nnc(Cl)c2c1ncn2Cc1ccccc1 ZINC000001604823 355940892 /nfs/dbraw/zinc/94/08/92/355940892.db2.gz WCAHPWYRMSGUPL-UHFFFAOYSA-N 0 1 274.715 1.814 40 0 CDABMN O[C@@H]1CCCN(Cc2ccnc(-c3ccncc3)n2)C1 ZINC000019405939 356484564 /nfs/dbraw/zinc/48/45/64/356484564.db2.gz VWYALEMORLXPFX-CQSZACIVSA-N 0 1 270.336 1.495 40 0 CDABMN CO[C@@H](C)CN(C)C(=O)c1cc(-c2cccnc2)[nH]n1 ZINC000019455902 356485816 /nfs/dbraw/zinc/48/58/16/356485816.db2.gz BEZOOUJSPMMVKG-JTQLQIEISA-N 0 1 274.324 1.579 40 0 CDABMN C[C@@H](C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1CCCC1 ZINC000019080625 356475115 /nfs/dbraw/zinc/47/51/15/356475115.db2.gz BIPGMGRTUHFZOC-JTQLQIEISA-N 0 1 289.335 1.440 40 0 CDABMN CC[N@H+](CC(=O)[O-])C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079392367 356989783 /nfs/dbraw/zinc/98/97/83/356989783.db2.gz JSFBFJDYQRCTQK-LLVKDONJSA-N 0 1 286.372 1.650 40 0 CDABMN CC(=O)N1CCCC[C@H]1C[N@@H+](CC(=O)[O-])C(C)C ZINC000079405065 356990570 /nfs/dbraw/zinc/99/05/70/356990570.db2.gz UJBXBFUOSDSBQA-LBPRGKRZSA-N 0 1 256.346 1.182 40 0 CDABMN CN(C(=O)OC(C)(C)C)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410439 356992495 /nfs/dbraw/zinc/99/24/95/356992495.db2.gz CGQCWYXDJQVNCS-VIFPVBQESA-N 0 1 258.318 1.012 40 0 CDABMN CC[C@@H](c1nnnn1C(C)(C)CC)N1CCN(CC)CC1 ZINC000019500582 358096985 /nfs/dbraw/zinc/09/69/85/358096985.db2.gz KRFCOABNZFWXEI-ZDUSSCGKSA-N 0 1 294.447 1.907 40 0 CDABMN COCC(=O)N1CCn2c(CN(C)C(C)C)cnc2[C@H]1C ZINC000096062000 358707312 /nfs/dbraw/zinc/70/73/12/358707312.db2.gz DMNVKMAQEWZQSV-GFCCVEGCSA-N 0 1 294.399 1.273 40 0 CDABMN Cc1cccc2c(=O)c(NC(=O)NCCN(C)C)c[nH]c12 ZINC000013565888 366478579 /nfs/dbraw/zinc/47/85/79/366478579.db2.gz YUSKSUIVHINPRP-UHFFFAOYSA-N 0 1 288.351 1.932 40 0 CDABMN CCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000223868259 359463576 /nfs/dbraw/zinc/46/35/76/359463576.db2.gz PJGLHCSYCUQZSX-UHFFFAOYSA-N 0 1 279.413 1.140 40 0 CDABMN Cn1c(CNC[C@H](O)c2ccco2)nc2ccccc21 ZINC000080189855 374872674 /nfs/dbraw/zinc/87/26/74/374872674.db2.gz UHTBAODGHPEKEO-ZDUSSCGKSA-N 0 1 271.320 1.990 40 0 CDABMN Cn1cc(CNCc2cnn(CC(F)F)c2)cn1 ZINC000256053347 190004985 /nfs/dbraw/zinc/00/49/85/190004985.db2.gz RBYKRLUDXDTIKF-UHFFFAOYSA-N 0 1 255.272 1.172 40 0 CDABMN CCn1cc(CNCc2cnn(CC(F)(F)F)c2)cn1 ZINC000256055218 190005370 /nfs/dbraw/zinc/00/53/70/190005370.db2.gz ZTYINLLXTXUKTJ-UHFFFAOYSA-N 0 1 287.289 1.952 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000257215517 190013018 /nfs/dbraw/zinc/01/30/18/190013018.db2.gz CQNDRHDNGZUYPT-ZDUSSCGKSA-N 0 1 287.367 1.396 40 0 CDABMN CCn1cc(C(=O)N2CCC[C@H](c3[nH]ncc3C)C2)cn1 ZINC000257267655 190022829 /nfs/dbraw/zinc/02/28/29/190022829.db2.gz MIGCSAQFRXXZBW-LBPRGKRZSA-N 0 1 287.367 1.954 40 0 CDABMN CN(C)c1cccc(CC[C@H]2CCCCN2CC(N)=O)n1 ZINC000257278547 190025867 /nfs/dbraw/zinc/02/58/67/190025867.db2.gz OCRCITCQFRSYEF-CQSZACIVSA-N 0 1 290.411 1.420 40 0 CDABMN O=C(CN1CCC[C@@H](Cc2cc[nH]n2)C1)N1CCCC1 ZINC000257282562 190026175 /nfs/dbraw/zinc/02/61/75/190026175.db2.gz OUGQBGFHPUMKDS-ZDUSSCGKSA-N 0 1 276.384 1.287 40 0 CDABMN Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000257284304 190026588 /nfs/dbraw/zinc/02/65/88/190026588.db2.gz PCDFXSQHMZUYGZ-LBPRGKRZSA-N 0 1 287.367 1.547 40 0 CDABMN CC(=O)N(C[C@H]1CCCC[N@H+]1CC(=O)[O-])C(C)C ZINC000079418321 390421499 /nfs/dbraw/zinc/42/14/99/390421499.db2.gz PTFWHRMIXZKYBV-GFCCVEGCSA-N 0 1 256.346 1.182 40 0 CDABMN CCN(Cc1ccc2c(c1)CCO2)[C@H]1CCNC1=O ZINC000442960252 392355342 /nfs/dbraw/zinc/35/53/42/392355342.db2.gz HBNTWOWSYQFRKB-ZDUSSCGKSA-N 0 1 260.337 1.332 40 0 CDABMN COc1ccc([C@H](CN)[N@@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000035622862 172303878 /nfs/dbraw/zinc/30/38/78/172303878.db2.gz RWYGQCFWBARQPA-AAEUAGOBSA-N 0 1 264.325 1.102 40 0 CDABMN COc1ccc([C@H](CN)[N@H+]2CC[C@H](C(=O)[O-])C2)cc1 ZINC000035622862 172303881 /nfs/dbraw/zinc/30/38/81/172303881.db2.gz RWYGQCFWBARQPA-AAEUAGOBSA-N 0 1 264.325 1.102 40 0 CDABMN CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccccc1 ZINC000072388600 176393559 /nfs/dbraw/zinc/39/35/59/176393559.db2.gz LOGOWUBYQPFLJV-CYBMUJFWSA-N 0 1 298.346 1.747 40 0 CDABMN COc1cc(C(=O)N2CCN[C@H](C)C2)cc(OC)c1OC ZINC000062708163 260236531 /nfs/dbraw/zinc/23/65/31/260236531.db2.gz ZCSWEVCEGLVTTL-SNVBAGLBSA-N 0 1 294.351 1.146 40 0 CDABMN CCOC(=O)Cc1n[nH]c(CCNc2ccc(F)cc2)n1 ZINC000062719010 333176066 /nfs/dbraw/zinc/17/60/66/333176066.db2.gz MYNGROPHHBAHNI-UHFFFAOYSA-N 0 1 292.314 1.704 40 0 CDABMN