smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OCC)c1OCC ZINC000000958045 193992872 /nfs/dbraw/zinc/99/28/72/193992872.db2.gz BSGICXGZEMBJNY-UHFFFAOYSA-N 0 1 485.562 4.331 50 0 JIAAMN CCOC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000001037239 194007351 /nfs/dbraw/zinc/00/73/51/194007351.db2.gz UIZBRYXRYSUNQO-UHFFFAOYSA-N 0 1 493.796 4.461 50 0 JIAAMN O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000001394748 194114542 /nfs/dbraw/zinc/11/45/42/194114542.db2.gz RJWFWQKIMQUXNT-UHFFFAOYSA-N 0 1 483.615 4.055 50 0 JIAAMN CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000001778113 194138633 /nfs/dbraw/zinc/13/86/33/194138633.db2.gz GELRXZIZXJNSBW-VGOFMYFVSA-N 0 1 466.563 4.335 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc3c(s2)CCC3)cc1 ZINC000003230507 194245769 /nfs/dbraw/zinc/24/57/69/194245769.db2.gz QKTCRVSVUUJROT-UHFFFAOYSA-N 0 1 458.561 4.307 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2C)cc1Cl ZINC000003424529 194319660 /nfs/dbraw/zinc/31/96/60/194319660.db2.gz CCKFTROVKCPLLZ-AWEZNQCLSA-N 0 1 466.987 4.339 50 0 JIAAMN O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000009313157 194685870 /nfs/dbraw/zinc/68/58/70/194685870.db2.gz SVCDXFXSSOLPQM-UHFFFAOYSA-N 0 1 456.574 4.223 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCCC2)cc1 ZINC000009641851 194846740 /nfs/dbraw/zinc/84/67/40/194846740.db2.gz CFXKHGIZCMYWHY-JOCHJYFZSA-N 0 1 452.986 4.469 50 0 JIAAMN C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000009724475 194920955 /nfs/dbraw/zinc/92/09/55/194920955.db2.gz SRKUWHAVZRKHSY-AWEZNQCLSA-N 0 1 488.411 4.190 50 0 JIAAMN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 ZINC000009868053 195004677 /nfs/dbraw/zinc/00/46/77/195004677.db2.gz JQHGZDFQTNQUPO-QFIPXVFZSA-N 0 1 469.632 4.140 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 ZINC000012605533 195050996 /nfs/dbraw/zinc/05/09/96/195050996.db2.gz DAMRPVXUAASSMH-UHFFFAOYSA-N 0 1 466.968 4.264 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)c1 ZINC000012605768 195051292 /nfs/dbraw/zinc/05/12/92/195051292.db2.gz CFOOROZNEKMCRX-LJQANCHMSA-N 0 1 498.557 4.012 50 0 JIAAMN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Sc2nccn2C)cc1 ZINC000012647411 195074398 /nfs/dbraw/zinc/07/43/98/195074398.db2.gz WCACOTVGYYYXHQ-UHFFFAOYSA-N 0 1 454.371 4.143 50 0 JIAAMN C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc21 ZINC000012690165 195087880 /nfs/dbraw/zinc/08/78/80/195087880.db2.gz SEYXTMJSTTWOTB-SFHVURJKSA-N 0 1 459.546 4.096 50 0 JIAAMN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000012750566 195105452 /nfs/dbraw/zinc/10/54/52/195105452.db2.gz WWYMDCORCYRSDA-UHFFFAOYSA-N 0 1 454.581 4.423 50 0 JIAAMN CC(C)(CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)[NH+]1CCCCC1 ZINC000012817403 195147557 /nfs/dbraw/zinc/14/75/57/195147557.db2.gz BOWGQBSASOFVHD-UHFFFAOYSA-N 0 1 450.004 4.135 50 0 JIAAMN Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@@H]4CCOC4)N4CCOCC4)c23)cc1 ZINC000012858175 195158380 /nfs/dbraw/zinc/15/83/80/195158380.db2.gz QWGBPGOTLDUCCK-APWZRJJASA-N 0 1 489.439 4.270 50 0 JIAAMN O=C(CCN1CCC(NC(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 ZINC000012899933 195177129 /nfs/dbraw/zinc/17/71/29/195177129.db2.gz KRQSONLRLRSHLF-UHFFFAOYSA-N 0 1 455.558 4.141 50 0 JIAAMN CCN1CCN(Cc2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2C(C)C)CC1 ZINC000020608861 195182326 /nfs/dbraw/zinc/18/23/26/195182326.db2.gz PVPXHICXATWZCU-UHFFFAOYSA-N 0 1 470.017 4.426 50 0 JIAAMN CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2N2CCN(C)CC2)c1C ZINC000020760633 195217518 /nfs/dbraw/zinc/21/75/18/195217518.db2.gz RHARWWJSXKLOBP-UHFFFAOYSA-N 0 1 474.605 4.421 50 0 JIAAMN COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 ZINC000020917116 195246709 /nfs/dbraw/zinc/24/67/09/195246709.db2.gz DPNQGFUWMUDLQZ-UHFFFAOYSA-N 0 1 471.601 4.127 50 0 JIAAMN CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccccc1CCc1nc2ccccc2n1C ZINC000021357150 195297972 /nfs/dbraw/zinc/29/79/72/195297972.db2.gz BCPNRIIVBORVMC-UHFFFAOYSA-N 0 1 462.575 4.426 50 0 JIAAMN Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccncc4)[nH]n3)C2)c(Br)c1 ZINC000096324633 130070596 /nfs/dbraw/zinc/07/05/96/130070596.db2.gz GAEKRCMQZOHRDE-MRXNPFEDSA-N 0 1 468.355 4.034 50 0 JIAAMN CCCC(=O)OC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306340 519880699 /nfs/dbraw/zinc/88/06/99/519880699.db2.gz YXTPPNKCVNKEPY-QHCPKHFHSA-N 0 1 495.620 4.340 50 0 JIAAMN CCOC(=O)C1C(CN(C)c2ccc(CC)cc2)=NC(=O)N[C@H]1c1ccc(OC(C)C)cc1 ZINC000020214625 520509804 /nfs/dbraw/zinc/50/98/04/520509804.db2.gz GOPXBKKPARZXFL-DEOSSOPVSA-N 0 1 451.567 4.344 50 0 JIAAMN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 ZINC000009431705 520547862 /nfs/dbraw/zinc/54/78/62/520547862.db2.gz QOMOMWKOTYBSIU-RMKNXTFCSA-N 0 1 496.039 4.223 50 0 JIAAMN CCN(CC)CCn1c2ccccc2nc1NC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 ZINC000006244443 520712953 /nfs/dbraw/zinc/71/29/53/520712953.db2.gz JLYYYTUFOFQRDV-UHFFFAOYSA-N 0 1 478.618 4.334 50 0 JIAAMN CCOC(=O)c1[nH]c(C)c(CCC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)c1C ZINC000046046077 521366213 /nfs/dbraw/zinc/36/62/13/521366213.db2.gz NYBDUSLRMCYTSD-UHFFFAOYSA-N 0 1 460.018 4.423 50 0 JIAAMN CNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2C)cc1 ZINC000033277004 521796458 /nfs/dbraw/zinc/79/64/58/521796458.db2.gz ZDSSEHZLINKTDQ-UHFFFAOYSA-N 0 1 454.939 4.054 50 0 JIAAMN CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 ZINC000033307637 521912713 /nfs/dbraw/zinc/91/27/13/521912713.db2.gz ODUGACOOSIHUJK-UHFFFAOYSA-N 0 1 472.636 4.296 50 0 JIAAMN COCCn1c(C)cc(=O)c(C(=O)NCCc2nc3ccc(Cl)cc3[nH]2)c1CC1CCCC1 ZINC000012218076 522061726 /nfs/dbraw/zinc/06/17/26/522061726.db2.gz LROANOYPNZWZPI-UHFFFAOYSA-N 0 1 471.001 4.038 50 0 JIAAMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 ZINC000016189171 522082065 /nfs/dbraw/zinc/08/20/65/522082065.db2.gz IHIGGMLZXGXGNU-UHFFFAOYSA-N 0 1 459.546 4.056 50 0 JIAAMN COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000035462501 522166146 /nfs/dbraw/zinc/16/61/46/522166146.db2.gz LHUOKMUVDSPPPF-OAQYLSRUSA-N 0 1 463.511 4.113 50 0 JIAAMN COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 ZINC000033171415 523155352 /nfs/dbraw/zinc/15/53/52/523155352.db2.gz GGWXFWSFIZMTER-UHFFFAOYSA-N 0 1 450.520 4.025 50 0 JIAAMN CC[C@@H]1CN(CCC(=O)NCc2csc(-c3ccccc3)n2)Cc2cc(OC)ccc2O1 ZINC000014961930 523439638 /nfs/dbraw/zinc/43/96/38/523439638.db2.gz XKLZFNYNIZFAGB-OAQYLSRUSA-N 0 1 451.592 4.498 50 0 JIAAMN COCCN(C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1c(F)cccc1Cl ZINC000014881841 523623607 /nfs/dbraw/zinc/62/36/07/523623607.db2.gz FXASIXOAHRENJO-UHFFFAOYSA-N 0 1 465.934 4.206 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H](O)COC(C)C ZINC000036305329 523734951 /nfs/dbraw/zinc/73/49/51/523734951.db2.gz CUGAAHKPOJHEAT-QFIPXVFZSA-N 0 1 483.609 4.122 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000036306304 523735334 /nfs/dbraw/zinc/73/53/34/523735334.db2.gz FWBZOGLDDKIEAA-HSZRJFAPSA-N 0 1 467.610 4.422 50 0 JIAAMN C[C@@H]1CCCCN1CCNC(=O)c1c(=O)n(-c2ccc(Cl)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000958 524113189 /nfs/dbraw/zinc/11/31/89/524113189.db2.gz OZXZYBFBVZJDRP-QGZVFWFLSA-N 0 1 470.013 4.250 50 0 JIAAMN Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nnc(Cc4ccc(F)cc4Cl)o3)CC2)c1 ZINC000008594193 524125312 /nfs/dbraw/zinc/12/53/12/524125312.db2.gz NBXGULVRBOCVRN-UHFFFAOYSA-N 0 1 485.991 4.012 50 0 JIAAMN Cc1cccc(C)c1NC(=O)CCc1nc(CSc2nc(-c3ccc(F)cc3)n[nH]2)no1 ZINC000033270961 524269865 /nfs/dbraw/zinc/26/98/65/524269865.db2.gz KVINYBAPWZDYCU-UHFFFAOYSA-N 0 1 452.515 4.474 50 0 JIAAMN Cc1cc(C)c(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1C ZINC000046009516 524324743 /nfs/dbraw/zinc/32/47/43/524324743.db2.gz LUSVIMCCHFLSMN-UHFFFAOYSA-N 0 1 451.548 4.395 50 0 JIAAMN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O ZINC000016448070 524730345 /nfs/dbraw/zinc/73/03/45/524730345.db2.gz MXFMEXMVKAZEBC-UHFFFAOYSA-N 0 1 462.937 4.273 50 0 JIAAMN Cc1ccc(F)cc1S(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1)n(C)c(=O)n2C ZINC000045941205 524871764 /nfs/dbraw/zinc/87/17/64/524871764.db2.gz LDNVDJWEZAIZEQ-UHFFFAOYSA-N 0 1 475.542 4.416 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c(OC)c1 ZINC000008609906 525085329 /nfs/dbraw/zinc/08/53/29/525085329.db2.gz AUNOYXYXDRXWEX-UHFFFAOYSA-N 0 1 468.579 4.198 50 0 JIAAMN C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000078535209 525101959 /nfs/dbraw/zinc/10/19/59/525101959.db2.gz SBRPUSADWIVOBY-QGZVFWFLSA-N 0 1 455.002 4.142 50 0 JIAAMN COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000006146444 525675051 /nfs/dbraw/zinc/67/50/51/525675051.db2.gz JSGVJAXWFVPFDV-UHFFFAOYSA-N 0 1 457.508 4.497 50 0 JIAAMN COc1ccc2nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c2c1 ZINC000012371442 525679153 /nfs/dbraw/zinc/67/91/53/525679153.db2.gz ZVHJFLTUXZXVPH-UHFFFAOYSA-N 0 1 450.486 4.031 50 0 JIAAMN COc1cccc(CN(C[C@H](O)COCc2ccco2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000036147061 525923088 /nfs/dbraw/zinc/92/30/88/525923088.db2.gz VPLMZDWUGMYPLQ-NZQKXSOJSA-N 0 1 468.525 4.000 50 0 JIAAMN Cc1ccc2nc(CCc3ccc(NC(=O)CN4c5ccccc5O[C@H](C)C4=O)cc3)[nH]c2c1 ZINC000045901830 526098620 /nfs/dbraw/zinc/09/86/20/526098620.db2.gz IUYVKZQLBZDASI-GOSISDBHSA-N 0 1 454.530 4.409 50 0 JIAAMN O=C([O-])c1cc(NC(=O)c2ccccc2F)ccc1N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000033078814 526350897 /nfs/dbraw/zinc/35/08/97/526350897.db2.gz GJHVEYJHYVJVIN-UHFFFAOYSA-N 0 1 451.473 4.238 50 0 JIAAMN O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014184990 526725964 /nfs/dbraw/zinc/72/59/64/526725964.db2.gz ULOXYWZYOCXWQY-OAQYLSRUSA-N 0 1 468.667 4.117 50 0 JIAAMN Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cccnc1C ZINC000012246655 526742349 /nfs/dbraw/zinc/74/23/49/526742349.db2.gz HSFVQYRVWKDTOR-UHFFFAOYSA-N 0 1 480.521 4.223 50 0 JIAAMN O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(C2CCCCC2)CC1 ZINC000020465206 527029170 /nfs/dbraw/zinc/02/91/70/527029170.db2.gz RZKKWVGEPDXVNF-UHFFFAOYSA-N 0 1 463.651 4.373 50 0 JIAAMN O=C(CSc1nc(C=Cc2ccc(F)cc2)n[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000014897930 527047767 /nfs/dbraw/zinc/04/77/67/527047767.db2.gz XLGYXIRHPQPDEJ-CEQQRPIWSA-N 0 1 466.538 4.341 50 0 JIAAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ncc(Br)cc1Br ZINC000008666275 527051567 /nfs/dbraw/zinc/05/15/67/527051567.db2.gz HBXKLJKRPYFDQC-UHFFFAOYSA-N 0 1 469.162 4.123 50 0 JIAAMN O=C1Nc2ccc(Cl)cc2[C@]12N[C@@H](Cc1ccccc1)[C@H]1C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000020517946 527089328 /nfs/dbraw/zinc/08/93/28/527089328.db2.gz GUNBQMLEIIYJJG-NBCVKUGOSA-N 0 1 477.992 4.026 50 0 JIAAMN O=S(=O)(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)-c1oncc1CO2 ZINC000033297979 527213226 /nfs/dbraw/zinc/21/32/26/527213226.db2.gz JKBOECVUPYZAKW-UHFFFAOYSA-N 0 1 473.982 4.078 50 0 JIAAMN O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000046668169 527236100 /nfs/dbraw/zinc/23/61/00/527236100.db2.gz PONSUNXDGKZPRV-UHFFFAOYSA-N 0 1 482.628 4.312 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)n1 ZINC000000671098 553745298 /nfs/dbraw/zinc/74/52/98/553745298.db2.gz CDTWDIQYFMOTSS-UHFFFAOYSA-N 0 1 451.335 4.453 50 0 JIAAMN CC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000001273519 553939507 /nfs/dbraw/zinc/93/95/07/553939507.db2.gz WXNIZYBURKKIOA-LKUDQCMESA-N 0 1 453.542 4.351 50 0 JIAAMN CN1CCN(c2ccc(NC(=S)NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000002422043 554199059 /nfs/dbraw/zinc/19/90/59/554199059.db2.gz QNFWXYUHZBTGGL-UHFFFAOYSA-N 0 1 458.631 4.258 50 0 JIAAMN COc1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c1 ZINC000002452411 554219251 /nfs/dbraw/zinc/21/92/51/554219251.db2.gz ZNDMFALVKWDNFX-UHFFFAOYSA-N 0 1 456.574 4.244 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000002471201 554224837 /nfs/dbraw/zinc/22/48/37/554224837.db2.gz ZPJJNQHCSKPYKD-UHFFFAOYSA-N 0 1 482.377 4.091 50 0 JIAAMN O=C(CCCSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000002626264 554249880 /nfs/dbraw/zinc/24/98/80/554249880.db2.gz HOMXGSIWHLKAKS-UHFFFAOYSA-N 0 1 485.616 4.398 50 0 JIAAMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCc1ccc(Cl)cc1 ZINC000002644411 554262435 /nfs/dbraw/zinc/26/24/35/554262435.db2.gz PWSLVCIKWBPLTM-UHFFFAOYSA-N 0 1 451.777 4.339 50 0 JIAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccc(Cl)cc2Cl)on1 ZINC000002799419 554352440 /nfs/dbraw/zinc/35/24/40/554352440.db2.gz WZYGBOAPWLIYNW-UHFFFAOYSA-N 0 1 490.328 4.492 50 0 JIAAMN Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1OCC(=O)NC1CCCCC1 ZINC000002850335 554378321 /nfs/dbraw/zinc/37/83/21/554378321.db2.gz ODDHMKBRWVXBIU-UHFFFAOYSA-N 0 1 494.997 4.048 50 0 JIAAMN COc1ccccc1N1CCN(CCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 ZINC000008398994 554573999 /nfs/dbraw/zinc/57/39/99/554573999.db2.gz QVLZRPLBLMCLNA-UHFFFAOYSA-N 0 1 493.607 4.449 50 0 JIAAMN CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCOC)ccc1O ZINC000008845174 554741816 /nfs/dbraw/zinc/74/18/16/554741816.db2.gz ICRBYCXZKBSFIO-QHCPKHFHSA-N 0 1 471.941 4.430 50 0 JIAAMN COc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008845777 554743717 /nfs/dbraw/zinc/74/37/17/554743717.db2.gz QXTDLYOKQDPJDJ-VWLOTQADSA-N 0 1 456.502 4.248 50 0 JIAAMN O=C(CSc1nc(-c2ccncc2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000008860897 554757461 /nfs/dbraw/zinc/75/74/61/554757461.db2.gz VNEVOLKGHQSHME-HNNXBMFYSA-N 0 1 452.590 4.460 50 0 JIAAMN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1 ZINC000009014273 554865471 /nfs/dbraw/zinc/86/54/71/554865471.db2.gz GZPAKLMBFXKQDT-GOSISDBHSA-N 0 1 468.579 4.296 50 0 JIAAMN CC(=O)[C@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000009086480 554888810 /nfs/dbraw/zinc/88/88/10/554888810.db2.gz 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COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)c(F)c1 ZINC000011912118 555860293 /nfs/dbraw/zinc/86/02/93/555860293.db2.gz KFHYPGNGQVUOCJ-ATIYNZHBSA-N 0 1 482.531 4.185 50 0 JIAAMN C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043524 555866083 /nfs/dbraw/zinc/86/60/83/555866083.db2.gz QUFMOGMMMTXJGI-HXUWFJFHSA-N 0 1 457.574 4.337 50 0 JIAAMN O=C(NCCOc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1)c1ccc2c(c1)OCO2 ZINC000012190817 555938145 /nfs/dbraw/zinc/93/81/45/555938145.db2.gz KBQMZXYECHFBJS-DEOSSOPVSA-N 0 1 459.546 4.346 50 0 JIAAMN CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000012390512 555973409 /nfs/dbraw/zinc/97/34/09/555973409.db2.gz QSKDILKWLSRNSK-QHCPKHFHSA-N 0 1 465.550 4.425 50 0 JIAAMN COC(=O)c1c(C)c(C)sc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022924664 555976998 /nfs/dbraw/zinc/97/69/98/555976998.db2.gz CDRZULRSCBPNMD-UHFFFAOYSA-N 0 1 477.630 4.497 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)c1 ZINC000012521203 555992811 /nfs/dbraw/zinc/99/28/11/555992811.db2.gz YUMZCYFOFRBJNY-XMMPIXPASA-N 0 1 481.618 4.146 50 0 JIAAMN Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1 ZINC000012526122 555993968 /nfs/dbraw/zinc/99/39/68/555993968.db2.gz DTUXNOSXEXWRPG-UHFFFAOYSA-N 0 1 477.630 4.452 50 0 JIAAMN O[C@@H](COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023115054 556011845 /nfs/dbraw/zinc/01/18/45/556011845.db2.gz WYJVRCHIGHMOJL-XLNBUVHKSA-N 0 1 452.561 4.421 50 0 JIAAMN O[C@H](COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023115056 556011863 /nfs/dbraw/zinc/01/18/63/556011863.db2.gz WYJVRCHIGHMOJL-YIEZCRKJSA-N 0 1 452.561 4.421 50 0 JIAAMN COc1ccc(-c2csc(NC(=O)CSCCNc3nc(Nc4ccccc4)n[nH]3)n2)cc1 ZINC000012546706 556022909 /nfs/dbraw/zinc/02/29/09/556022909.db2.gz ZKPUJVSDEWVAOY-UHFFFAOYSA-N 0 1 481.607 4.464 50 0 JIAAMN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(Cc1ccccc1)C(C)C 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RMGHMHNFMUGUHY-UHFFFAOYSA-N 0 1 488.201 4.448 50 0 JIAAMN CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000016534150 556142699 /nfs/dbraw/zinc/14/26/99/556142699.db2.gz XXDFELURQLAVCH-NDENLUEZSA-N 0 1 454.889 4.416 50 0 JIAAMN Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@H](C[NH+](C)C)c3ccccc3)cc2)cc1C ZINC000024928761 556164379 /nfs/dbraw/zinc/16/43/79/556164379.db2.gz INRKFLAJOCJQEK-DEOSSOPVSA-N 0 1 451.592 4.137 50 0 JIAAMN Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1 ZINC000017135702 556222585 /nfs/dbraw/zinc/22/25/85/556222585.db2.gz KDYHCMIABFQCIW-GOSISDBHSA-N 0 1 483.532 4.038 50 0 JIAAMN CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000017297355 556252722 /nfs/dbraw/zinc/25/27/22/556252722.db2.gz OYJZHKDSBKBEMZ-UHFFFAOYSA-N 0 1 494.595 4.321 50 0 JIAAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 ZINC000026620233 556258092 /nfs/dbraw/zinc/25/80/92/556258092.db2.gz UEIXDULMQYLGDM-SANMLTNESA-N 0 1 487.604 4.277 50 0 JIAAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000017968158 556273515 /nfs/dbraw/zinc/27/35/15/556273515.db2.gz JBORHJLCHNCQBK-ZRBLBEILSA-N 0 1 464.905 4.495 50 0 JIAAMN COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000029472407 556352203 /nfs/dbraw/zinc/35/22/03/556352203.db2.gz RXUDPYMUYIWORX-UHFFFAOYSA-N 0 1 488.949 4.481 50 0 JIAAMN CC(C)CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O ZINC000029955689 556360924 /nfs/dbraw/zinc/36/09/24/556360924.db2.gz VIIYRMITLYRNPG-LAUBAEHRSA-N 0 1 458.484 4.292 50 0 JIAAMN Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000032719053 556473904 /nfs/dbraw/zinc/47/39/04/556473904.db2.gz NUISXLCCCMSLFH-LJQANCHMSA-N 0 1 450.564 4.397 50 0 JIAAMN CCOc1ccc(-n2c3nc(SCC(=O)N4CCCCC4)[nH]c(=O)c3sc2=S)cc1 ZINC000032948243 556563050 /nfs/dbraw/zinc/56/30/50/556563050.db2.gz ANKXCTSBPYUVKU-UHFFFAOYSA-N 0 1 462.622 4.008 50 0 JIAAMN COc1cccc(-n2c3nc(SCC(=O)Nc4ccccc4)[nH]c(=O)c3sc2=S)c1 ZINC000032948296 556563357 /nfs/dbraw/zinc/56/33/57/556563357.db2.gz FXODZXKPWVQFIK-UHFFFAOYSA-N 0 1 456.574 4.244 50 0 JIAAMN COc1cccc(-n2c3nc(SCC(=O)Nc4cccc(C(C)=O)c4)[nH]c(=O)c3sc2=S)c1 ZINC000032948303 556563367 /nfs/dbraw/zinc/56/33/67/556563367.db2.gz IVGLMZBHPHXAHU-UHFFFAOYSA-N 0 1 498.611 4.447 50 0 JIAAMN COC(=O)c1sc2nc(CN(C)Cc3ccc(-n4cccn4)cc3)ccc2c1NC(=O)C1CC1 ZINC000055037083 569590447 /nfs/dbraw/zinc/59/04/47/569590447.db2.gz ZDQMTXPPAQDUFE-UHFFFAOYSA-N 0 1 475.574 4.249 50 0 JIAAMN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000057128962 569594506 /nfs/dbraw/zinc/59/45/06/569594506.db2.gz UZAGMHTVNWVYRT-MBSHLRGSSA-N 0 1 490.025 4.183 50 0 JIAAMN CC1CCN([C@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)c2cccs2)CC1 ZINC000032983106 569606755 /nfs/dbraw/zinc/60/67/55/569606755.db2.gz UVFSUZUWGYUKHX-JOCHJYFZSA-N 0 1 464.635 4.387 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000064557885 569618317 /nfs/dbraw/zinc/61/83/17/569618317.db2.gz YOFQSXUOQREZSZ-OAQYLSRUSA-N 0 1 481.501 4.334 50 0 JIAAMN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(Cl)c2)n(C)c(=O)n3C)cc1 ZINC000064591930 569622098 /nfs/dbraw/zinc/62/20/98/569622098.db2.gz XNPKLAOEPHMFIC-UHFFFAOYSA-N 0 1 487.965 4.441 50 0 JIAAMN CN(C)c1ccc(-c2noc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)n2)cc1 ZINC000064606108 569622772 /nfs/dbraw/zinc/62/27/72/569622772.db2.gz SUMLXJULTHSQEH-UHFFFAOYSA-N 0 1 453.974 4.098 50 0 JIAAMN COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)nc(N3CCCC3)n2)cc1 ZINC000064802103 569631838 /nfs/dbraw/zinc/63/18/38/569631838.db2.gz NOISQMPVWXXPBB-UHFFFAOYSA-N 0 1 453.568 4.247 50 0 JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000033827524 569635853 /nfs/dbraw/zinc/63/58/53/569635853.db2.gz PHLSBOHMJKEABJ-PAHOUZJPSA-N 0 1 452.485 4.388 50 0 JIAAMN COCCN(Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000034708051 569650325 /nfs/dbraw/zinc/65/03/25/569650325.db2.gz VTELYDCFPMQIBQ-DFHRPNOPSA-N 0 1 492.616 4.477 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(F)c3)c(C)n2C)sc1C(=O)N1CCCCC1 ZINC000065035927 569652917 /nfs/dbraw/zinc/65/29/17/569652917.db2.gz JUBLDSWEHQOFSN-UHFFFAOYSA-N 0 1 476.599 4.331 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)Cc1cccs1 ZINC000034831258 569664202 /nfs/dbraw/zinc/66/42/02/569664202.db2.gz JWUGRAKRBSMSSF-UHFFFAOYSA-N 0 1 469.630 4.114 50 0 JIAAMN CCOC(=O)CCC(=O)N(CCC(C)C)Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1 ZINC000034832139 569664456 /nfs/dbraw/zinc/66/44/56/569664456.db2.gz OOZVUGIMFBHOKV-UHFFFAOYSA-N 0 1 497.684 4.041 50 0 JIAAMN Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)C1CCC1 ZINC000034834474 569664743 /nfs/dbraw/zinc/66/47/43/569664743.db2.gz HHIFMJQKKMWQBO-UHFFFAOYSA-N 0 1 455.622 4.246 50 0 JIAAMN CCc1ccccc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)sc1C ZINC000065116691 569666549 /nfs/dbraw/zinc/66/65/49/569666549.db2.gz JXCSJTXIXQMVOJ-UHFFFAOYSA-N 0 1 460.581 4.096 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000065116665 569666561 /nfs/dbraw/zinc/66/65/61/569666561.db2.gz JZAYUFKDHUWPKI-UHFFFAOYSA-N 0 1 466.972 4.187 50 0 JIAAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCCC3)n2)ccc1C ZINC000065318966 569673383 /nfs/dbraw/zinc/67/33/83/569673383.db2.gz DSYAOFRFKIZZQD-UHFFFAOYSA-N 0 1 490.969 4.134 50 0 JIAAMN COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc1 ZINC000035372887 569683335 /nfs/dbraw/zinc/68/33/35/569683335.db2.gz VBNLLQZXTOWAKP-UHFFFAOYSA-N 0 1 456.999 4.344 50 0 JIAAMN COCC(=O)Nc1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000035422743 569692879 /nfs/dbraw/zinc/69/28/79/569692879.db2.gz BZOZSEBWAQGCOM-UHFFFAOYSA-N 0 1 495.526 4.160 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2csc(-c3ccncc3)n2)CC1 ZINC000035512095 569698427 /nfs/dbraw/zinc/69/84/27/569698427.db2.gz LYSOIQKAJMLFGV-UHFFFAOYSA-N 0 1 456.015 4.109 50 0 JIAAMN O=C(CC1CCN(C(=O)Nc2cccc(Cl)c2)CC1)NCCCN1CCN(c2ccccc2)CC1 ZINC000035528880 569699993 /nfs/dbraw/zinc/69/99/93/569699993.db2.gz XGFWJKRYHZRDIN-UHFFFAOYSA-N 0 1 498.071 4.303 50 0 JIAAMN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@H](c1ccc(OCc3ccccc3F)cc1)CC(=O)N2 ZINC000072402768 569703780 /nfs/dbraw/zinc/70/37/80/569703780.db2.gz GWSDRLCOEWOQJD-SFHVURJKSA-N 0 1 469.480 4.039 50 0 JIAAMN COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000085652142 569714263 /nfs/dbraw/zinc/71/42/63/569714263.db2.gz RGBHGFFSKURMSL-UHFFFAOYSA-N 0 1 494.573 4.437 50 0 JIAAMN COc1cccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000035848195 569716144 /nfs/dbraw/zinc/71/61/44/569716144.db2.gz NTSGWDVOSCHMQR-DAMQTCOWSA-N 0 1 482.511 4.397 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1cccc(F)c1)C2 ZINC000035872072 569719040 /nfs/dbraw/zinc/71/90/40/569719040.db2.gz PIRNAYKFZJVPPX-XNMGPUDCSA-N 0 1 477.555 4.153 50 0 JIAAMN CCOc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)ccc1O ZINC000096114139 569733276 /nfs/dbraw/zinc/73/32/76/569733276.db2.gz GDOWRVRYTAKZNB-INIZCTEOSA-N 0 1 460.438 4.417 50 0 biogenic JIAAMN COCc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)C(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036316588 569763223 /nfs/dbraw/zinc/76/32/23/569763223.db2.gz ABTSRETYUMDAJV-MHZLTWQESA-N 0 1 474.649 4.328 50 0 JIAAMN CC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340044 569763579 /nfs/dbraw/zinc/76/35/79/569763579.db2.gz QENQOMGASIVIHR-XMMPIXPASA-N 0 1 460.622 4.082 50 0 JIAAMN CCOc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000036344002 569766774 /nfs/dbraw/zinc/76/67/74/569766774.db2.gz QRAPNTUNWKBGCU-DEOSSOPVSA-N 0 1 455.002 4.054 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000101219543 569787263 /nfs/dbraw/zinc/78/72/63/569787263.db2.gz FNFXCVJZAPCFJI-ZEVJAHDQSA-N 0 1 488.540 4.380 50 0 JIAAMN Cc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CCN(C4CCCC4)CC3)CC2)cc1 ZINC000037526307 569793710 /nfs/dbraw/zinc/79/37/10/569793710.db2.gz YYTFATKTXRFIRM-UHFFFAOYSA-N 0 1 474.649 4.094 50 0 JIAAMN O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373247 569794860 /nfs/dbraw/zinc/79/48/60/569794860.db2.gz WEAHJPGDRJRYGR-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373247 569794861 /nfs/dbraw/zinc/79/48/61/569794861.db2.gz WEAHJPGDRJRYGR-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101373247 569794863 /nfs/dbraw/zinc/79/48/63/569794863.db2.gz WEAHJPGDRJRYGR-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN CC[C@H]1CCCC[N@H+]1CCNC(=O)CCCCn1c(=O)c2[nH]c3ccc(OC)cc3c2[n-]c1=S ZINC000101497519 569800554 /nfs/dbraw/zinc/80/05/54/569800554.db2.gz WPDVZUKIOFSVJK-KRWDZBQOSA-N 0 1 485.654 4.100 50 0 JIAAMN CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)[NH+](C)C)cc1 ZINC000039975680 569812674 /nfs/dbraw/zinc/81/26/74/569812674.db2.gz MLNAQZOQWBRSKH-RUZDIDTESA-N 0 1 481.618 4.091 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)cc1Cl ZINC000040450489 569828570 /nfs/dbraw/zinc/82/85/70/569828570.db2.gz QXFPDQGZIBQXJX-UHFFFAOYSA-N 0 1 485.787 4.211 50 0 JIAAMN O=c1c2c(n(-c3nc4ccccc4s3)nc1O)C(=Cc1ccc(Br)cc1)CC2 ZINC000102939526 569829483 /nfs/dbraw/zinc/82/94/83/569829483.db2.gz FLGVKYCKZFMYRM-QBFSEMIESA-N 0 1 452.333 4.385 50 0 JIAAMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC000105061752 569852688 /nfs/dbraw/zinc/85/26/88/569852688.db2.gz JQICXOFZQSMVNL-NLFFAJNJSA-N 0 1 467.679 4.500 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000106535028 569854255 /nfs/dbraw/zinc/85/42/55/569854255.db2.gz DSURUBCWJNTTIP-XMODTWTHSA-N 0 1 470.356 4.041 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000169679597 569869804 /nfs/dbraw/zinc/86/98/04/569869804.db2.gz WYVSJIRABXPAHG-BVAGGSTKSA-N 0 1 464.537 4.269 50 0 JIAAMN O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000217533883 569880232 /nfs/dbraw/zinc/88/02/32/569880232.db2.gz LMMYELWEHGMCKB-JVAFGIKQSA-N 0 1 469.541 4.154 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000230007219 570043363 /nfs/dbraw/zinc/04/33/63/570043363.db2.gz CASZFFVHSFVPFL-MUROEJFXSA-N 0 1 497.982 4.393 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000245279111 570061249 /nfs/dbraw/zinc/06/12/49/570061249.db2.gz CSTUNECKNNEGFV-XNMGPUDCSA-N 0 1 460.574 4.268 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000245380943 570067657 /nfs/dbraw/zinc/06/76/57/570067657.db2.gz VWZLAUMMMOWRBX-UUOWRZLLSA-N 0 1 483.012 4.030 50 0 JIAAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@H](c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000248142920 570075298 /nfs/dbraw/zinc/07/52/98/570075298.db2.gz QTUZRAUXMNMSGL-WYGIABMMSA-N 0 1 481.552 4.273 50 0 JIAAMN COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248139751 570075328 /nfs/dbraw/zinc/07/53/28/570075328.db2.gz BMAMLFSICSYNAC-JOCHJYFZSA-N 0 1 475.637 4.187 50 0 JIAAMN CCc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4CC)C3)CC2)cc1 ZINC000249683566 570078493 /nfs/dbraw/zinc/07/84/93/570078493.db2.gz DAIRJJIZJJOTSC-HSZRJFAPSA-N 0 1 459.638 4.179 50 0 JIAAMN COc1cc([C@@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC ZINC000253471437 570099287 /nfs/dbraw/zinc/09/92/87/570099287.db2.gz SIBKSUDEUAESRN-QGZVFWFLSA-N 0 1 473.909 4.494 50 0 JIAAMN COC(=O)C[C@@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263584886 570170719 /nfs/dbraw/zinc/17/07/19/570170719.db2.gz BUDKKUIGCPGGPJ-XRHLQHRESA-N 0 1 493.512 4.033 50 0 JIAAMN COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299784315 570176676 /nfs/dbraw/zinc/17/66/76/570176676.db2.gz XDHLJWVWPOHIIP-NZQKXSOJSA-N 0 1 473.013 4.471 50 0 JIAAMN COc1cc2c(cc1OC)CN([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299784315 570176677 /nfs/dbraw/zinc/17/66/77/570176677.db2.gz XDHLJWVWPOHIIP-NZQKXSOJSA-N 0 1 473.013 4.471 50 0 JIAAMN COc1cc2c(cc1OC)CN([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299784315 570176678 /nfs/dbraw/zinc/17/66/78/570176678.db2.gz XDHLJWVWPOHIIP-NZQKXSOJSA-N 0 1 473.013 4.471 50 0 JIAAMN COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000001078073 194018948 /nfs/dbraw/zinc/01/89/48/194018948.db2.gz VDLIIUTXXNSFTP-UHFFFAOYSA-N 0 1 458.923 4.488 50 0 JIAAMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1 ZINC000001148248 194049140 /nfs/dbraw/zinc/04/91/40/194049140.db2.gz VOSSFWBKYWYIIA-UHFFFAOYSA-N 0 1 490.603 4.231 50 0 JIAAMN 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CCOc1ccc(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2Cl)cc1 ZINC000065011062 569648122 /nfs/dbraw/zinc/64/81/22/569648122.db2.gz IKWPXRNPRIEFER-UHFFFAOYSA-N 0 1 488.953 4.084 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3cccc(CC)c3)c1)NC(=O)CCC2=O ZINC000065020740 569648240 /nfs/dbraw/zinc/64/82/40/569648240.db2.gz WMHZOSCNMGRDGL-UHFFFAOYSA-N 0 1 496.589 4.247 50 0 JIAAMN COc1cccc(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)C[C@@H]2C)c1 ZINC000034707999 569650135 /nfs/dbraw/zinc/65/01/35/569650135.db2.gz CQLLLYDRKTWAQQ-SFHVURJKSA-N 0 1 454.534 4.257 50 0 JIAAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)C1CC1 ZINC000034835314 569664987 /nfs/dbraw/zinc/66/49/87/569664987.db2.gz MQRHHOQCHLHYJS-UHFFFAOYSA-N 0 1 469.649 4.499 50 0 JIAAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1ccncc1)C(C)C ZINC000034836321 569665293 /nfs/dbraw/zinc/66/52/93/569665293.db2.gz ISUXRBGOWFTLBW-UHFFFAOYSA-N 0 1 450.606 4.131 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(F)cc1)=N2 ZINC000035372749 569683206 /nfs/dbraw/zinc/68/32/06/569683206.db2.gz MCTLLLJFXWDLEY-UHFFFAOYSA-N 0 1 460.525 4.489 50 0 JIAAMN COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)c(OC)c1 ZINC000035372911 569683368 /nfs/dbraw/zinc/68/33/68/569683368.db2.gz UCEIUPRUUDHZDK-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)cc(OC)c1)C(c1ccccc1)=N2 ZINC000035372961 569683397 /nfs/dbraw/zinc/68/33/97/569683397.db2.gz UWZPMLXEGROVME-UHFFFAOYSA-N 0 1 466.607 4.089 50 0 JIAAMN COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)c1 ZINC000035372919 569683509 /nfs/dbraw/zinc/68/35/09/569683509.db2.gz VGXYFCKYHCIFAG-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN Cc1[nH]ncc1CNC(=O)c1ccc(CN2c3cc(-c4cccc(Cl)c4)nn3CCC2=O)cc1 ZINC000035373790 569683792 /nfs/dbraw/zinc/68/37/92/569683792.db2.gz HUDQMRZRFFXWDN-UHFFFAOYSA-N 0 1 474.952 4.102 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286984 569684320 /nfs/dbraw/zinc/68/43/20/569684320.db2.gz CLSGAXMQXVCEQK-RUZDIDTESA-N 0 1 494.661 4.019 50 0 JIAAMN CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 ZINC000076981650 569704709 /nfs/dbraw/zinc/70/47/09/569704709.db2.gz YLMIEHMONQMVMR-SANMLTNESA-N 0 1 451.542 4.439 50 0 JIAAMN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000035808734 569712105 /nfs/dbraw/zinc/71/21/05/569712105.db2.gz UZAGMHTVNWVYRT-RGUAHJAXSA-N 0 1 490.025 4.183 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@@H]1[C@@H](C(=O)NCCC(C)C)C2 ZINC000035911140 569726402 /nfs/dbraw/zinc/72/64/02/569726402.db2.gz IJDNGSDGRNZCKZ-UKILVPOCSA-N 0 1 456.030 4.374 50 0 JIAAMN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@@H](c1ccc3c(c1)OCCO3)CC(=O)O2 ZINC000096114387 569733394 /nfs/dbraw/zinc/73/33/94/569733394.db2.gz DULIZHUSVKUXSQ-MRXNPFEDSA-N 0 1 458.422 4.083 50 0 biogenic JIAAMN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@H](c1ccc3c(c1)OCCO3)CC(=O)O2 ZINC000096114386 569733513 /nfs/dbraw/zinc/73/35/13/569733513.db2.gz DULIZHUSVKUXSQ-INIZCTEOSA-N 0 1 458.422 4.083 50 0 biogenic JIAAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc2c1OCCO2 ZINC000096115212 569734171 /nfs/dbraw/zinc/73/41/71/569734171.db2.gz ZWLYUWAOARFJCE-MRXNPFEDSA-N 0 1 488.448 4.092 50 0 biogenic JIAAMN COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115260 569734336 /nfs/dbraw/zinc/73/43/36/569734336.db2.gz PKGALZZGULIYDM-MRXNPFEDSA-N 0 1 492.480 4.289 50 0 biogenic JIAAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc(OC)c1OC ZINC000096115845 569734873 /nfs/dbraw/zinc/73/48/73/569734873.db2.gz VFFKJRZUWBYCQG-MRXNPFEDSA-N 0 1 490.464 4.338 50 0 biogenic JIAAMN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c21 ZINC000096222654 569739672 /nfs/dbraw/zinc/73/96/72/569739672.db2.gz BTZMUWYGLNDBTR-ZDUSSCGKSA-N 0 1 476.466 4.381 50 0 biogenic JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000100164785 569754340 /nfs/dbraw/zinc/75/43/40/569754340.db2.gz QRTCHJIMWRYDOL-HLFSLLAWSA-N 0 1 489.934 4.019 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)COCC(C)C)CC2)c1Cc1ccccc1 ZINC000036340457 569763987 /nfs/dbraw/zinc/76/39/87/569763987.db2.gz KJXALXQHGQOCGI-AREMUKBSSA-N 0 1 474.649 4.198 50 0 JIAAMN CCCCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1 ZINC000036340472 569763997 /nfs/dbraw/zinc/76/39/97/569763997.db2.gz PORBRSXOWFJSMV-SANMLTNESA-N 0 1 474.649 4.342 50 0 JIAAMN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2O)C[C@@H]1c1cccc2ccccc21 ZINC000101765619 569804458 /nfs/dbraw/zinc/80/44/58/569804458.db2.gz GPFYSGIKJQQQCO-OAQYLSRUSA-N 0 1 488.931 4.126 50 0 JIAAMN CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(c3ccccc3NC2=O)[C@]12c1ccccc1NC2=O ZINC000039345483 569809365 /nfs/dbraw/zinc/80/93/65/569809365.db2.gz NXEUHYNOOZVOSO-ZNXVIZGJSA-N 0 1 493.563 4.100 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000102289952 569812045 /nfs/dbraw/zinc/81/20/45/569812045.db2.gz NWIMQEXNFDMJML-CALCHBBNSA-N 0 1 476.982 4.133 50 0 JIAAMN CC[NH+]1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C)cc4)c3)c(C)c2)CC1 ZINC000039976136 569812757 /nfs/dbraw/zinc/81/27/57/569812757.db2.gz BOLUFPQRKHJKJX-UHFFFAOYSA-N 0 1 492.645 4.498 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102730638 569818168 /nfs/dbraw/zinc/81/81/68/569818168.db2.gz JMFMTIDPAFEIIF-BHDDXSALSA-N 0 1 495.329 4.214 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102730644 569818195 /nfs/dbraw/zinc/81/81/95/569818195.db2.gz JMFMTIDPAFEIIF-YPAWHYETSA-N 0 1 495.329 4.214 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@H](c3ccccc3)N(C)C)C2=O)cc1 ZINC000103004013 569831436 /nfs/dbraw/zinc/83/14/36/569831436.db2.gz QSXNYFKASJRZJW-UBWSJTQOSA-N 0 1 483.568 4.284 50 0 JIAAMN O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000104919190 569847113 /nfs/dbraw/zinc/84/71/13/569847113.db2.gz JAHKQZFOCBYNFL-WPFOTENUSA-N 0 1 491.529 4.003 50 0 JIAAMN COc1cccc(CN(C[C@H](O)COc2ccccc2C)C[C@H]2CC(c3ccccc3)=NO2)c1 ZINC000104983954 569848551 /nfs/dbraw/zinc/84/85/51/569848551.db2.gz KBPMFSWVNOWDOG-AZGAKELHSA-N 0 1 460.574 4.439 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)C ZINC000105003816 569849468 /nfs/dbraw/zinc/84/94/68/569849468.db2.gz SUSOTSAFUJUOSS-XUZZJYLKSA-N 0 1 474.667 4.059 50 0 JIAAMN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000053276027 569852405 /nfs/dbraw/zinc/85/24/05/569852405.db2.gz ACXRFOZINXTJCC-AVWDQLLDSA-N 0 1 478.555 4.112 50 0 biogenic JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC(C)C ZINC000169680364 569870495 /nfs/dbraw/zinc/87/04/95/569870495.db2.gz SZMXNXCZQRPVEW-RCZVLFRGSA-N 0 1 488.694 4.484 50 0 JIAAMN Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)C)C(C)C)cc1 ZINC000169681962 569870936 /nfs/dbraw/zinc/87/09/36/569870936.db2.gz LBKGXMYTMVBARQ-ZJSXRUAMSA-N 0 1 474.667 4.058 50 0 JIAAMN O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000217533800 569880210 /nfs/dbraw/zinc/88/02/10/569880210.db2.gz LMMYELWEHGMCKB-IOKPGSKQSA-N 0 1 469.541 4.154 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCc1cccs1)C2 ZINC000230138133 570045969 /nfs/dbraw/zinc/04/59/69/570045969.db2.gz UBYONQYODIYKGW-RSXGOPAZSA-N 0 1 479.621 4.118 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000245281269 570062305 /nfs/dbraw/zinc/06/23/05/570062305.db2.gz WYVSJIRABXPAHG-ZEQKJWHPSA-N 0 1 464.537 4.269 50 0 JIAAMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCN(C(=O)CC(C)(C)C)CC1 ZINC000248080585 570073504 /nfs/dbraw/zinc/07/35/04/570073504.db2.gz JQICXOFZQSMVNL-CJFMBICVSA-N 0 1 467.679 4.500 50 0 JIAAMN CCn1c(CN2CCC[C@H](C(=O)NCc3ccc(Br)cc3)C2)nc2ccccc21 ZINC000249682818 570078450 /nfs/dbraw/zinc/07/84/50/570078450.db2.gz COAJBTREZTZKON-SFHVURJKSA-N 0 1 455.400 4.347 50 0 JIAAMN CCc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3CC)C2)CC1 ZINC000249694998 570078684 /nfs/dbraw/zinc/07/86/84/570078684.db2.gz QCQOBWFDRIIOGH-HSZRJFAPSA-N 0 1 459.638 4.179 50 0 JIAAMN O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000252509102 570082560 /nfs/dbraw/zinc/08/25/60/570082560.db2.gz YCMGWKYXZJVMFD-UHFFFAOYSA-N 0 1 458.484 4.273 50 0 JIAAMN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000252634413 570089745 /nfs/dbraw/zinc/08/97/45/570089745.db2.gz WNJGFLHYZZTFOG-UHFFFAOYSA-N 0 1 486.492 4.066 50 0 JIAAMN C[C@@H]1CCC[C@H](NC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccccc4F)cc3c2=O)[C@H]1C ZINC000253530786 570103005 /nfs/dbraw/zinc/10/30/05/570103005.db2.gz NULDWJDISQXNFP-SIFCLUCFSA-N 0 1 471.554 4.435 50 0 JIAAMN Cc1ccc(Cn2nc(CNCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000261492547 570170057 /nfs/dbraw/zinc/17/00/57/570170057.db2.gz HPXQJRFGHAJBLG-UHFFFAOYSA-N 0 1 482.617 4.159 50 0 JIAAMN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(OC)c(OC)c5)coc-4c32)cc1O ZINC000263586630 570171914 /nfs/dbraw/zinc/17/19/14/570171914.db2.gz WGFGIEFTOAIGDZ-OAHLLOKOSA-N 0 1 490.464 4.338 50 0 JIAAMN Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2n[nH]c(CCC3CCCC3)n2)c2ccccc21 ZINC000263587797 570172255 /nfs/dbraw/zinc/17/22/55/570172255.db2.gz LHXKFUFYPIKZRO-FQEVSTJZSA-N 0 1 480.613 4.494 50 0 JIAAMN Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2nc(CCC3CCCC3)n[nH]2)c2ccccc21 ZINC000263587797 570172256 /nfs/dbraw/zinc/17/22/56/570172256.db2.gz LHXKFUFYPIKZRO-FQEVSTJZSA-N 0 1 480.613 4.494 50 0 JIAAMN COc1ccc(C[C@]2(CCC(=O)N(C)CCc3nc4ccc(Cl)cc4[nH]3)CCC(=O)N2)c(F)c1 ZINC000299766414 570175189 /nfs/dbraw/zinc/17/51/89/570175189.db2.gz DAJIGNOQQIATGJ-RUZDIDTESA-N 0 1 486.975 4.037 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299773913 570176004 /nfs/dbraw/zinc/17/60/04/570176004.db2.gz GPYMKKZDLXMOHN-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299773913 570176005 /nfs/dbraw/zinc/17/60/05/570176005.db2.gz GPYMKKZDLXMOHN-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC ZINC000001079770 194019970 /nfs/dbraw/zinc/01/99/70/194019970.db2.gz ZJAOFRULQUUOLM-UHFFFAOYSA-N 0 1 488.993 4.439 50 0 JIAAMN COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000003325002 194282387 /nfs/dbraw/zinc/28/23/87/194282387.db2.gz RSRARHROQCFWGX-UHFFFAOYSA-N 0 1 457.508 4.497 50 0 JIAAMN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 ZINC000003336571 194288039 /nfs/dbraw/zinc/28/80/39/194288039.db2.gz PMMPCHCWVOUAGU-UHFFFAOYSA-N 0 1 493.493 4.045 50 0 JIAAMN CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1cccs1 ZINC000003357348 194298408 /nfs/dbraw/zinc/29/84/08/194298408.db2.gz BTPGLYFQWDORBJ-HXUWFJFHSA-N 0 1 478.039 4.259 50 0 JIAAMN 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CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)NC(C)(C)C ZINC000034835804 569665098 /nfs/dbraw/zinc/66/50/98/569665098.db2.gz LBGNQLKBWNORHB-UHFFFAOYSA-N 0 1 458.626 4.182 50 0 JIAAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(CC)CC2)c1CN(CC)Cc1cccn1C ZINC000034836359 569665350 /nfs/dbraw/zinc/66/53/50/569665350.db2.gz HAMMYLXJKVNTGW-UHFFFAOYSA-N 0 1 452.622 4.076 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)Cc3cccs3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836430 569665767 /nfs/dbraw/zinc/66/57/67/569665767.db2.gz QRNVBORWOIYOMK-UHFFFAOYSA-N 0 1 471.646 4.172 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)cn2C)sc1C(=O)N1CCCC1 ZINC000065137374 569668054 /nfs/dbraw/zinc/66/80/54/569668054.db2.gz XETNWFIUPCNAHS-UHFFFAOYSA-N 0 1 479.027 4.456 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3c(C)cccc3C)cn2C)sc1C(=O)N1CCCC1 ZINC000065137383 569668192 /nfs/dbraw/zinc/66/81/92/569668192.db2.gz FFKZRWKBNRXVLL-UHFFFAOYSA-N 0 1 458.609 4.111 50 0 JIAAMN CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1 ZINC000065137482 569668362 /nfs/dbraw/zinc/66/83/62/569668362.db2.gz YRMKRWVCUQVGPW-UHFFFAOYSA-N 0 1 472.636 4.446 50 0 JIAAMN CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067205244 569677977 /nfs/dbraw/zinc/67/79/77/569677977.db2.gz OFQHEVSFEGJCLX-RUZDIDTESA-N 0 1 497.039 4.204 50 0 JIAAMN COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 ZINC000035372847 569683224 /nfs/dbraw/zinc/68/32/24/569683224.db2.gz FYCIXQODGUNEBH-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(C)cc1)=N2 ZINC000035372999 569683458 /nfs/dbraw/zinc/68/34/58/569683458.db2.gz JONGTTGXCYGGBM-UHFFFAOYSA-N 0 1 478.618 4.151 50 0 JIAAMN CCOc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)cc1 ZINC000035372966 569683564 /nfs/dbraw/zinc/68/35/64/569683564.db2.gz VMFAPAWWXVMUEW-UHFFFAOYSA-N 0 1 450.608 4.389 50 0 JIAAMN CCOC(=O)c1c(NC(=O)CCN2CCN(C)CC2)sc(C)c1-c1ccc(Cl)cc1 ZINC000035586328 569705009 /nfs/dbraw/zinc/70/50/09/569705009.db2.gz VEXYGAZZKCWFSI-UHFFFAOYSA-N 0 1 450.004 4.130 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035843247 569714362 /nfs/dbraw/zinc/71/43/62/569714362.db2.gz ANFRBLULAUNXFI-YQYRJILISA-N 0 1 489.881 4.098 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc(O)c(OC)c2)cc1 ZINC000085875552 569715929 /nfs/dbraw/zinc/71/59/29/569715929.db2.gz XMHDDNVFRFTCAV-INIZCTEOSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@@H]([NH+](C)C)C3)c2)c1 ZINC000095408059 569723089 /nfs/dbraw/zinc/72/30/89/569723089.db2.gz UBVXGHWHQGQKGF-SJLPKXTDSA-N 0 1 450.004 4.052 50 0 JIAAMN CN1CCN(Cc2ccc(C(=O)Nc3cccc(Cc4nccc(-c5cccnc5)n4)c3)cc2)CC1 ZINC000095913223 569729411 /nfs/dbraw/zinc/72/94/11/569729411.db2.gz UPKQENYURPPJJF-UHFFFAOYSA-N 0 1 478.600 4.129 50 0 JIAAMN CCCN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H](O)CN1CCOCC1 ZINC000036316314 569762554 /nfs/dbraw/zinc/76/25/54/569762554.db2.gz DVHBOCKQGFDNKA-XMMPIXPASA-N 0 1 478.637 4.132 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340389 569763677 /nfs/dbraw/zinc/76/36/77/569763677.db2.gz UEGUJRDKEIGINT-XMMPIXPASA-N 0 1 478.612 4.090 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000100799142 569770395 /nfs/dbraw/zinc/77/03/95/569770395.db2.gz QBDDFGGAIVCOHJ-ZLNRFVROSA-N 0 1 464.905 4.408 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000101099237 569782565 /nfs/dbraw/zinc/78/25/65/569782565.db2.gz AUPQKCUGFNPISI-ZLNRFVROSA-N 0 1 464.905 4.414 50 0 JIAAMN COCCN1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359471 569783931 /nfs/dbraw/zinc/78/39/31/569783931.db2.gz SQEGOWMOCICLEB-UHFFFAOYSA-N 0 1 498.418 4.140 50 0 JIAAMN O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373246 569794698 /nfs/dbraw/zinc/79/46/98/569794698.db2.gz WEAHJPGDRJRYGR-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373246 569794699 /nfs/dbraw/zinc/79/46/99/569794699.db2.gz WEAHJPGDRJRYGR-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101373246 569794700 /nfs/dbraw/zinc/79/47/00/569794700.db2.gz WEAHJPGDRJRYGR-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2O)C[C@@H]1c1ccc(C(C)C)cc1 ZINC000101765600 569804443 /nfs/dbraw/zinc/80/44/43/569804443.db2.gz NBDUSHRNMBNLDP-HXUWFJFHSA-N 0 1 480.952 4.096 50 0 JIAAMN COc1cc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)cc5)nc-4c3c2)cc(OC)c1OC ZINC000101828146 569805500 /nfs/dbraw/zinc/80/55/00/569805500.db2.gz AUTKYKXDBPOJGH-UHFFFAOYSA-N 0 1 484.512 4.405 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000102736594 569818651 /nfs/dbraw/zinc/81/86/51/569818651.db2.gz CADHDHHYHAECGR-DNVJHFABSA-N 0 1 464.905 4.408 50 0 JIAAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(F)c(Cl)c2)c1 ZINC000040284690 569823557 /nfs/dbraw/zinc/82/35/57/569823557.db2.gz ITJPDKYYYYXEAL-HXUWFJFHSA-N 0 1 458.877 4.177 50 0 JIAAMN Cc1csc2nc(COc3ccc(C)cc3NS(=O)(=O)c3ccc(Cl)cc3)cc(=O)n12 ZINC000041089508 569837192 /nfs/dbraw/zinc/83/71/92/569837192.db2.gz GVIOPYLSMKUDHQ-UHFFFAOYSA-N 0 1 475.979 4.406 50 0 JIAAMN CC(C)N(C)c1onc(-c2ccccc2)c1CN(CCN1CCOCC1)C[C@@H](O)c1ccccc1 ZINC000104999144 569849042 /nfs/dbraw/zinc/84/90/42/569849042.db2.gz YOYVDHFGCZQYQF-AREMUKBSSA-N 0 1 478.637 4.054 50 0 JIAAMN CCOc1ccc([C@H](C)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC ZINC000049590302 569849438 /nfs/dbraw/zinc/84/94/38/569849438.db2.gz COUYOYTUFPMNEQ-FQEVSTJZSA-N 0 1 479.577 4.395 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(C)c(C)c2)cc1Cl ZINC000051316560 569850826 /nfs/dbraw/zinc/85/08/26/569850826.db2.gz NLAMMWSMWVPGML-UHFFFAOYSA-N 0 1 469.954 4.118 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCc1ccccc1)C2 ZINC000169677582 569868817 /nfs/dbraw/zinc/86/88/17/569868817.db2.gz SKNLHKRSODLHIS-XTEPFMGCSA-N 0 1 473.592 4.056 50 0 JIAAMN CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nc(-c3cccs3)no2)cc1 ZINC000170623684 569873212 /nfs/dbraw/zinc/87/32/12/569873212.db2.gz MMZRGIAYUBMXIW-UHFFFAOYSA-N 0 1 455.517 4.443 50 0 JIAAMN COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780849 569881496 /nfs/dbraw/zinc/88/14/96/569881496.db2.gz ZFNCQRPYJQKJEY-CQSZACIVSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780849 569881497 /nfs/dbraw/zinc/88/14/97/569881497.db2.gz ZFNCQRPYJQKJEY-CQSZACIVSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780938 569881523 /nfs/dbraw/zinc/88/15/23/569881523.db2.gz ZFNCQRPYJQKJEY-AWEZNQCLSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780938 569881524 /nfs/dbraw/zinc/88/15/24/569881524.db2.gz ZFNCQRPYJQKJEY-AWEZNQCLSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 ZINC000226837745 570038838 /nfs/dbraw/zinc/03/88/38/570038838.db2.gz CWOOILYRPZLLAA-VNAWGFGGSA-N 0 1 469.928 4.297 50 0 JIAAMN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@H]1CCCO1 ZINC000245330384 570066733 /nfs/dbraw/zinc/06/67/33/570066733.db2.gz XXRCPFYLRVCLPP-YMPZKCBVSA-N 0 1 457.615 4.099 50 0 JIAAMN COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C(C)C)C2)CC1 ZINC000248139753 570075285 /nfs/dbraw/zinc/07/52/85/570075285.db2.gz BMAMLFSICSYNAC-QFIPXVFZSA-N 0 1 475.637 4.187 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000248330742 570077773 /nfs/dbraw/zinc/07/77/73/570077773.db2.gz GFPWAQIHWBGSEM-XCUDZRBYSA-N 0 1 493.563 4.018 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248335763 570077896 /nfs/dbraw/zinc/07/78/96/570077896.db2.gz NJXYULHSTSKAPV-GSRZOBFVSA-N 0 1 470.356 4.041 50 0 JIAAMN CCn1c(CN2CCC[C@@H](C(=O)NCc3ccc(Br)cc3)C2)nc2ccccc21 ZINC000249682816 570078456 /nfs/dbraw/zinc/07/84/56/570078456.db2.gz COAJBTREZTZKON-GOSISDBHSA-N 0 1 455.400 4.347 50 0 JIAAMN COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O ZINC000253409996 570097518 /nfs/dbraw/zinc/09/75/18/570097518.db2.gz MSKHVEPKWGDZGJ-PPHZAIPVSA-N 0 1 493.512 4.033 50 0 JIAAMN COC(=O)C[C@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263584883 570170700 /nfs/dbraw/zinc/17/07/00/570170700.db2.gz BUDKKUIGCPGGPJ-CLYVBNDRSA-N 0 1 493.512 4.033 50 0 JIAAMN COC(=O)C[C@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263587871 570172280 /nfs/dbraw/zinc/17/22/80/570172280.db2.gz MCVKXNSBPPMUAG-QUGAMOGWSA-N 0 1 481.476 4.163 50 0 JIAAMN CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000299758653 570174393 /nfs/dbraw/zinc/17/43/93/570174393.db2.gz LODOLPSUSZEXJP-XMMPIXPASA-N 0 1 456.949 4.028 50 0 JIAAMN COc1cc2cc(CNCc3c(C)nn(C)c3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000299795866 570177162 /nfs/dbraw/zinc/17/71/62/570177162.db2.gz NPOSVJHNHLYKLJ-UHFFFAOYSA-N 0 1 460.578 4.016 50 0 JIAAMN COc1ccccc1-c1n[nH]c(S[C@@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)n1 ZINC000000684947 193896156 /nfs/dbraw/zinc/89/61/56/193896156.db2.gz VLAQVSPIZXDGQO-HXUWFJFHSA-N 0 1 480.590 4.262 50 0 JIAAMN O=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCCC1 ZINC000001131284 194039283 /nfs/dbraw/zinc/03/92/83/194039283.db2.gz SYQXDPGPZMHNRB-DEDYPNTBSA-N 0 1 490.947 4.419 50 0 JIAAMN O=C(CCCn1c(=O)c2cc(Br)ccc2[nH]c1=S)NCCc1c[nH]c2ccccc12 ZINC000002973761 194190190 /nfs/dbraw/zinc/19/01/90/194190190.db2.gz YGDDPHIIONBHAZ-UHFFFAOYSA-N 0 1 485.407 4.442 50 0 JIAAMN Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)c(C)c1 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COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)N2CCCC2)cc1 ZINC000008855789 554751713 /nfs/dbraw/zinc/75/17/13/554751713.db2.gz RYXPJBGRBDCDBJ-QFIPXVFZSA-N 0 1 452.580 4.246 50 0 JIAAMN COc1cccc(C(=O)[C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000008964538 554838406 /nfs/dbraw/zinc/83/84/06/554838406.db2.gz BUQFKQBAPTVJQY-YIPGRGJBSA-N 0 1 464.521 4.257 50 0 biogenic JIAAMN CCOc1ccc2nc(N[C@](NC(=O)c3ccccc3C)(C(=O)OC)C(F)(F)F)sc2c1 ZINC000008994110 554854092 /nfs/dbraw/zinc/85/40/92/554854092.db2.gz VYBUGBPGNZXAHF-HXUWFJFHSA-N 0 1 467.469 4.277 50 0 JIAAMN COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)ccc1O ZINC000009123956 554914750 /nfs/dbraw/zinc/91/47/50/554914750.db2.gz SDFUACCIJIHVQN-DEOSSOPVSA-N 0 1 456.502 4.254 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(F)ccc2F)c1 ZINC000009124749 554916075 /nfs/dbraw/zinc/91/60/75/554916075.db2.gz KTGQSYMFTWAPNR-UHFFFAOYSA-N 0 1 474.485 4.178 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2c(Cl)nc3sccn32)ccc1C ZINC000009139539 554934379 /nfs/dbraw/zinc/93/43/79/554934379.db2.gz URSFADZTIBZOKI-UHFFFAOYSA-N 0 1 476.967 4.419 50 0 JIAAMN CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1 ZINC000009172953 554954777 /nfs/dbraw/zinc/95/47/77/554954777.db2.gz RTXFZBRBDGEWQJ-UHFFFAOYSA-N 0 1 460.596 4.466 50 0 JIAAMN Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)N(C(=O)CSc3nc4ccc(C)cc4[nH]3)[C@@H]2C)cc1 ZINC000009191566 554964007 /nfs/dbraw/zinc/96/40/07/554964007.db2.gz XSXQUSQWWHTEHA-GCJKJVERSA-N 0 1 486.663 4.176 50 0 JIAAMN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1 ZINC000009218201 554987149 /nfs/dbraw/zinc/98/71/49/554987149.db2.gz VVQGMZFXIDLCPH-QFIPXVFZSA-N 0 1 470.558 4.345 50 0 JIAAMN COc1ccc(Cl)cc1-c1n[nH]c(SCc2cc(=O)oc3cc(NC(C)=O)ccc23)n1 ZINC000009284727 555058493 /nfs/dbraw/zinc/05/84/93/555058493.db2.gz FEZHQGIVBZPKAQ-UHFFFAOYSA-N 0 1 456.911 4.491 50 0 JIAAMN Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)n2N)c(C)c1 ZINC000009450914 555223390 /nfs/dbraw/zinc/22/33/90/555223390.db2.gz ZWJBHMGJQWICJV-UHFFFAOYSA-N 0 1 467.986 4.358 50 0 JIAAMN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nc(-c2ccccc2)n[nH]1 ZINC000009463180 555232958 /nfs/dbraw/zinc/23/29/58/555232958.db2.gz PAAGBHPWWDLDRB-UHFFFAOYSA-N 0 1 483.903 4.333 50 0 JIAAMN CCc1ccccc1-n1c(=O)c2cn[nH]c2nc1SCC(=O)c1ccc(Br)cc1 ZINC000009490755 555266817 /nfs/dbraw/zinc/26/68/17/555266817.db2.gz GGKKODUMFHUWRO-UHFFFAOYSA-N 0 1 469.364 4.409 50 0 JIAAMN Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(-c2ccccc2)[nH]n1 ZINC000009541509 555334290 /nfs/dbraw/zinc/33/42/90/555334290.db2.gz IVOQSWKYEKXRFR-UHFFFAOYSA-N 0 1 493.902 4.452 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCCC2)cc1 ZINC000009641846 555353067 /nfs/dbraw/zinc/35/30/67/555353067.db2.gz CFXKHGIZCMYWHY-QFIPXVFZSA-N 0 1 452.986 4.469 50 0 JIAAMN CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 ZINC000009584118 555392684 /nfs/dbraw/zinc/39/26/84/555392684.db2.gz YQWCYNLMOPOJHW-UHFFFAOYSA-N 0 1 456.520 4.156 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCCC1 ZINC000009715738 555448355 /nfs/dbraw/zinc/44/83/55/555448355.db2.gz MOPGBXLAEUQPBW-UHFFFAOYSA-N 0 1 481.574 4.114 50 0 JIAAMN CCOc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)[nH]c2c1 ZINC000009791727 555510361 /nfs/dbraw/zinc/51/03/61/555510361.db2.gz QMWQBABOYPSLNN-UHFFFAOYSA-N 0 1 495.026 4.130 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Cl)cc3Cl)cs2)cc1 ZINC000013686961 555580475 /nfs/dbraw/zinc/58/04/75/555580475.db2.gz OJLACHIJFVVEJO-UHFFFAOYSA-N 0 1 472.375 4.441 50 0 JIAAMN CN(C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCO3 ZINC000010065956 555614046 /nfs/dbraw/zinc/61/40/46/555614046.db2.gz ZFFRJXIVFDYHEA-UHFFFAOYSA-N 0 1 468.362 4.305 50 0 JIAAMN Cc1sc2ncnc(N3CCC(C(=O)NC[C@@H](c4ccco4)N4CCCC4)CC3)c2c1C ZINC000010090516 555617291 /nfs/dbraw/zinc/61/72/91/555617291.db2.gz IRXHHUVWRHAWLN-IBGZPJMESA-N 0 1 453.612 4.071 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000013811197 555627604 /nfs/dbraw/zinc/62/76/04/555627604.db2.gz PMPHXELDAIEPJO-FBLLAGFSSA-N 0 1 474.513 4.072 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NOCc3ccccc3)ccc2C)cc1Cl ZINC000010215071 555648819 /nfs/dbraw/zinc/64/88/19/555648819.db2.gz QCKWLEOIKGIFKR-UHFFFAOYSA-N 0 1 490.965 4.328 50 0 JIAAMN CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)ccc3n2)CC1 ZINC000020136394 555660682 /nfs/dbraw/zinc/66/06/82/555660682.db2.gz UZVGPPXCNJIWTM-ZCVJKFOLSA-N 0 1 479.669 4.345 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1 ZINC000010636640 555730069 /nfs/dbraw/zinc/73/00/69/555730069.db2.gz FQNKQBDRXDWZHY-UHFFFAOYSA-N 0 1 479.510 4.268 50 0 JIAAMN CC(C)OC(=O)C[C@H](NC(=O)CCn1c(=O)c2ccccc2[nH]c1=S)c1ccccc1Cl ZINC000010738598 555736950 /nfs/dbraw/zinc/73/69/50/555736950.db2.gz LJCWORPVDGSOOI-IBGZPJMESA-N 0 1 473.982 4.302 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)COC(=O)c2c(C)onc2-c2ccccc2)N2CCCCC2)cc1 ZINC000014246959 555750259 /nfs/dbraw/zinc/75/02/59/555750259.db2.gz DBOMMYLSMOWMPL-HSZRJFAPSA-N 0 1 477.561 4.159 50 0 JIAAMN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 ZINC000014254455 555756195 /nfs/dbraw/zinc/75/61/95/555756195.db2.gz WOAOCKICDMKURQ-UHFFFAOYSA-N 0 1 499.643 4.085 50 0 JIAAMN COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000011658577 555794615 /nfs/dbraw/zinc/79/46/15/555794615.db2.gz FPMXJIKDRIYGGJ-UHFFFAOYSA-N 0 1 491.928 4.499 50 0 JIAAMN COc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)ccc1OCc1ccccc1 ZINC000011782505 555813114 /nfs/dbraw/zinc/81/31/14/555813114.db2.gz GCXVDLZKQOWYIE-DEOSSOPVSA-N 0 1 491.636 4.147 50 0 JIAAMN O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000015525444 555913342 /nfs/dbraw/zinc/91/33/42/555913342.db2.gz UCFDRJFTAASJPQ-UHFFFAOYSA-N 0 1 482.345 4.146 50 0 JIAAMN CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 ZINC000012158894 555929589 /nfs/dbraw/zinc/92/95/89/555929589.db2.gz OJBGCYOAJINTHQ-QFIPXVFZSA-N 0 1 476.606 4.180 50 0 JIAAMN Fc1ccccc1CN1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 ZINC000012210570 555942948 /nfs/dbraw/zinc/94/29/48/555942948.db2.gz AUSCBQDYRKSGAZ-UHFFFAOYSA-N 0 1 495.668 4.269 50 0 JIAAMN COc1ccc(-c2n[nH]c(SCc3cc(=O)n4nc(C5CCCCC5)sc4n3)n2)cc1 ZINC000015731927 555975635 /nfs/dbraw/zinc/97/56/35/555975635.db2.gz YAWPEAUDAMGIRR-UHFFFAOYSA-N 0 1 454.581 4.285 50 0 JIAAMN COc1ccc(OCCN2CCN(CCC(=O)Nc3c(Cl)cccc3Cl)CC2)cc1 ZINC000022935009 555987898 /nfs/dbraw/zinc/98/78/98/555987898.db2.gz XDVCTTGHJBKXIV-UHFFFAOYSA-N 0 1 452.382 4.027 50 0 JIAAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000012543377 556019474 /nfs/dbraw/zinc/01/94/74/556019474.db2.gz XZENOYRWVZFWTH-AREMUKBSSA-N 0 1 456.590 4.247 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4ncsc4c3)ccc2OC)cc1 ZINC000015897745 556062134 /nfs/dbraw/zinc/06/21/34/556062134.db2.gz IVKUNOLRBACZGI-UHFFFAOYSA-N 0 1 469.544 4.367 50 0 JIAAMN O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccccc1Cl)N1CCCC1 ZINC000012895897 556125272 /nfs/dbraw/zinc/12/52/72/556125272.db2.gz IICAKBHNGSWMCJ-XMMPIXPASA-N 0 1 490.069 4.010 50 0 JIAAMN COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000025122814 556180147 /nfs/dbraw/zinc/18/01/47/556180147.db2.gz ZYLVZBCSQYUQBB-UHFFFAOYSA-N 0 1 457.439 4.135 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)c1 ZINC000016944949 556182870 /nfs/dbraw/zinc/18/28/70/556182870.db2.gz RFMZRDJQJKHVLG-UHFFFAOYSA-N 0 1 452.532 4.098 50 0 JIAAMN COc1ccc(CNC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1 ZINC000016953748 556184700 /nfs/dbraw/zinc/18/47/00/556184700.db2.gz QSRUVXUSWIGZBL-UHFFFAOYSA-N 0 1 470.601 4.334 50 0 JIAAMN COc1ccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000016993787 556198010 /nfs/dbraw/zinc/19/80/10/556198010.db2.gz DKAZPBRMAJMMNO-LJAQVGFWSA-N 0 1 496.611 4.226 50 0 JIAAMN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2oc3ccccc3c2COc2ccccc2)C1=O ZINC000013014691 556205942 /nfs/dbraw/zinc/20/59/42/556205942.db2.gz ZSTWUMJNAFBEKC-AREMUKBSSA-N 0 1 455.470 4.124 50 0 JIAAMN COc1ccccc1-c1cc(=O)[nH]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000017045494 556210772 /nfs/dbraw/zinc/21/07/72/556210772.db2.gz LHGNHWPLRPCAOG-UHFFFAOYSA-N 0 1 452.558 4.357 50 0 JIAAMN CCOc1c(Br)cc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1OC ZINC000025459766 556216709 /nfs/dbraw/zinc/21/67/09/556216709.db2.gz BJLLSKKGSCPJPH-UHFFFAOYSA-N 0 1 461.400 4.423 50 0 JIAAMN CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 ZINC000025777967 556233427 /nfs/dbraw/zinc/23/34/27/556233427.db2.gz PGNHFUJKIZRTBM-FQEVSTJZSA-N 0 1 490.050 4.186 50 0 JIAAMN O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1 ZINC000025888772 556237956 /nfs/dbraw/zinc/23/79/56/556237956.db2.gz WCUCQIWOOBJLMJ-UHFFFAOYSA-N 0 1 489.479 4.349 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)[NH+]2CCCC2)cc1 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CCCCCOc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCCO)cc1OC ZINC000009409192 555173567 /nfs/dbraw/zinc/17/35/67/555173567.db2.gz SNAWCWDHKHDGIT-VWLOTQADSA-N 0 1 465.550 4.288 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 ZINC000009446417 555219547 /nfs/dbraw/zinc/21/95/47/555219547.db2.gz BBLWFOFPAXKPSA-WIOPSUGQSA-N 0 1 464.610 4.283 50 0 JIAAMN Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cc(-c2ccccc2)[nH]n1 ZINC000009486927 555262666 /nfs/dbraw/zinc/26/26/66/555262666.db2.gz QGMQHQVWQOKSRY-UHFFFAOYSA-N 0 1 467.558 4.447 50 0 JIAAMN CCc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)c2ccc(Br)cc2)cc1 ZINC000009490209 555265458 /nfs/dbraw/zinc/26/54/58/555265458.db2.gz VKAUKOYGCRCZDM-UHFFFAOYSA-N 0 1 469.364 4.409 50 0 JIAAMN CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2c1=O ZINC000009495505 555279954 /nfs/dbraw/zinc/27/99/54/555279954.db2.gz PYRLFXNDQXXZCG-XMMPIXPASA-N 0 1 496.633 4.149 50 0 biogenic JIAAMN 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CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100164797 569754515 /nfs/dbraw/zinc/75/45/15/569754515.db2.gz JEXSZTVPKBXZFV-YXMNTCDSSA-N 0 1 497.570 4.392 50 0 JIAAMN O[C@H](COCc1ccco1)CN(Cc1c(-c2ccccc2)noc1N1CCSCC1)C1CC1 ZINC000036249947 569758135 /nfs/dbraw/zinc/75/81/35/569758135.db2.gz YIBZFOSWBPWYNQ-NRFANRHFSA-N 0 1 469.607 4.030 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H](O)COC(C)C ZINC000036315993 569761879 /nfs/dbraw/zinc/76/18/79/569761879.db2.gz LMVLTACCYWKHEB-HSZRJFAPSA-N 0 1 467.610 4.422 50 0 JIAAMN COCCN1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(Cl)cc3)n2)CC1 ZINC000037357942 569783613 /nfs/dbraw/zinc/78/36/13/569783613.db2.gz JKAHDONUUYGNPS-UHFFFAOYSA-N 0 1 498.418 4.140 50 0 JIAAMN Cc1[nH]nc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1Br ZINC000040156363 569821193 /nfs/dbraw/zinc/82/11/93/569821193.db2.gz YNZCXTHRLOHHHO-UHFFFAOYSA-N 0 1 475.337 4.306 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000102757337 569821569 /nfs/dbraw/zinc/82/15/69/569821569.db2.gz XNAWUXHNKFQZPE-YPAWHYETSA-N 0 1 450.878 4.105 50 0 JIAAMN Cc1cccc(N2CCN([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@H]2C)c1 ZINC000103683699 569837045 /nfs/dbraw/zinc/83/70/45/569837045.db2.gz FIUCLLFZQMWXMP-CTUHWIOQSA-N 0 1 462.059 4.449 50 0 JIAAMN CCCC(=O)OC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984429 569848548 /nfs/dbraw/zinc/84/85/48/569848548.db2.gz RAROPIHSGXIZIS-FGZHOGPDSA-N 0 1 462.949 4.179 50 0 JIAAMN CCOc1ccc([C@@H](C)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC ZINC000049590301 569849395 /nfs/dbraw/zinc/84/93/95/569849395.db2.gz COUYOYTUFPMNEQ-HXUWFJFHSA-N 0 1 479.577 4.395 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccccc2Cl)cc1Cl ZINC000051316607 569851017 /nfs/dbraw/zinc/85/10/17/569851017.db2.gz WGYDDAKMDAQNIM-UHFFFAOYSA-N 0 1 476.345 4.155 50 0 JIAAMN C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 ZINC000105562632 569853182 /nfs/dbraw/zinc/85/31/82/569853182.db2.gz ZZWJXNJWUNIAMR-JUXOCIIHSA-N 0 1 474.508 4.241 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)N2CCCCC2)cc1 ZINC000108891147 569859770 /nfs/dbraw/zinc/85/97/70/569859770.db2.gz SDUWTQOIJWANBQ-HFZDXXHNSA-N 0 1 499.677 4.073 50 0 JIAAMN COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000169678698 569869135 /nfs/dbraw/zinc/86/91/35/569869135.db2.gz PIRNAYKFZJVPPX-AHKZPQOWSA-N 0 1 477.555 4.153 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000169678698 569869136 /nfs/dbraw/zinc/86/91/36/569869136.db2.gz PIRNAYKFZJVPPX-AHKZPQOWSA-N 0 1 477.555 4.153 50 0 JIAAMN O=C(NCc1ccncc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678536 569869233 /nfs/dbraw/zinc/86/92/33/569869233.db2.gz LSNMGCOHUAYBRJ-NOZRDPDXSA-N 0 1 498.524 4.419 50 0 JIAAMN 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/nfs/dbraw/zinc/18/28/20/556182820.db2.gz RWTKMKFKFKOWJU-UHFFFAOYSA-N 0 1 458.561 4.159 50 0 JIAAMN Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993592 556197508 /nfs/dbraw/zinc/19/75/08/556197508.db2.gz VIHXWFYSHSUFCQ-MUUNZHRXSA-N 0 1 466.585 4.217 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)c1 ZINC000017013667 556203530 /nfs/dbraw/zinc/20/35/30/556203530.db2.gz DJVCUTDFTVZNRZ-UHFFFAOYSA-N 0 1 483.594 4.337 50 0 JIAAMN O=C1NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000025185351 556204368 /nfs/dbraw/zinc/20/43/68/556204368.db2.gz PJHMEWJFFJBAJX-DYESRHJHSA-N 0 1 461.465 4.293 50 0 JIAAMN Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 ZINC000017053457 556213988 /nfs/dbraw/zinc/21/39/88/556213988.db2.gz AKGSSYOYOIAMIZ-GOSISDBHSA-N 0 1 483.532 4.038 50 0 JIAAMN COc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)ccc3O)C(=O)N2Cc2cccnc2)ccc1O ZINC000027740704 556304275 /nfs/dbraw/zinc/30/42/75/556304275.db2.gz 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O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)[nH]c1=O ZINC000055327974 569591639 /nfs/dbraw/zinc/59/16/39/569591639.db2.gz RKQXSBHPKUFUMI-UHFFFAOYSA-N 0 1 461.581 4.358 50 0 JIAAMN COC(=O)c1ccc(NC(=O)c2c(NC(=O)CNCc3ccccc3)sc3c2CCC3)cc1 ZINC000055505488 569591909 /nfs/dbraw/zinc/59/19/09/569591909.db2.gz HUQJRBIFEGKFDL-UHFFFAOYSA-N 0 1 463.559 4.004 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)c(C)c2)c1 ZINC000057222859 569594724 /nfs/dbraw/zinc/59/47/24/569594724.db2.gz FLDYRIHFWPBOIJ-UHFFFAOYSA-N 0 1 487.600 4.430 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 ZINC000057222788 569594775 /nfs/dbraw/zinc/59/47/75/569594775.db2.gz NEZOETVRPZQTKY-UHFFFAOYSA-N 0 1 459.546 4.056 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2C)c1 ZINC000057222841 569594809 /nfs/dbraw/zinc/59/48/09/569594809.db2.gz KVVVXTJNMHJEEX-UHFFFAOYSA-N 0 1 473.573 4.121 50 0 JIAAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C ZINC000032975669 569606198 /nfs/dbraw/zinc/60/61/98/569606198.db2.gz YSRNJKSXHFMERI-ROUUACIJSA-N 0 1 476.982 4.133 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000032975768 569606394 /nfs/dbraw/zinc/60/63/94/569606394.db2.gz PLRSCINCXKWYAZ-NHCUHLMSSA-N 0 1 470.591 4.295 50 0 JIAAMN O=C(Nc1ccccc1N1CCN(CCc2ccncc2)CC1)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000062630752 569613919 /nfs/dbraw/zinc/61/39/19/569613919.db2.gz PNMZGDWUAZPVQN-AREMUKBSSA-N 0 1 486.616 4.256 50 0 JIAAMN Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4cc(C)ccc4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064197547 569616269 /nfs/dbraw/zinc/61/62/69/569616269.db2.gz PICJIFBNVOJSFY-RCYOKLDESA-N 0 1 477.564 4.318 50 0 JIAAMN Cc1nnc(C(=O)Nc2cccc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4)CC3)c2)s1 ZINC000033022642 569619359 /nfs/dbraw/zinc/61/93/59/569619359.db2.gz GYAZPCKQBQQQNY-UHFFFAOYSA-N 0 1 484.025 4.394 50 0 JIAAMN CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 ZINC000064592052 569622232 /nfs/dbraw/zinc/62/22/32/569622232.db2.gz GHHSADMLCZEOQH-UHFFFAOYSA-N 0 1 477.995 4.270 50 0 JIAAMN Cc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc(NC2CCCCC2)n1 ZINC000064814600 569632288 /nfs/dbraw/zinc/63/22/88/569632288.db2.gz VCRONKRSEKWRTB-UHFFFAOYSA-N 0 1 483.560 4.059 50 0 JIAAMN O=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cccc(C(F)(F)F)c1 ZINC000034681767 569643483 /nfs/dbraw/zinc/64/34/83/569643483.db2.gz BYDSQSPTPYKAKC-UHFFFAOYSA-N 0 1 455.484 4.460 50 0 JIAAMN COc1ccc(CN2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)c(OC)c1 ZINC000034681927 569643710 /nfs/dbraw/zinc/64/37/10/569643710.db2.gz VFTGNVDBVZJZBY-UHFFFAOYSA-N 0 1 482.531 4.342 50 0 JIAAMN CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C2CC2)c1 ZINC000065021337 569648383 /nfs/dbraw/zinc/64/83/83/569648383.db2.gz IPTKDDZPWPDHBV-UHFFFAOYSA-N 0 1 458.580 4.319 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3ccccc3OCC)c1)NC(=O)CCC2=O ZINC000065011124 569648201 /nfs/dbraw/zinc/64/82/01/569648201.db2.gz UIFFWTRMMZRBEH-UHFFFAOYSA-N 0 1 496.589 4.383 50 0 JIAAMN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000065097681 569661534 /nfs/dbraw/zinc/66/15/34/569661534.db2.gz NMKIRKMWTPQLHN-UHFFFAOYSA-N 0 1 468.560 4.297 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)COc1ccccc1 ZINC000034835513 569665108 /nfs/dbraw/zinc/66/51/08/569665108.db2.gz FCYVZFOZCQYOER-UHFFFAOYSA-N 0 1 493.627 4.279 50 0 JIAAMN O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000034887905 569669052 /nfs/dbraw/zinc/66/90/52/569669052.db2.gz NGDOTFKYJKQGFJ-UHFFFAOYSA-N 0 1 450.545 4.161 50 0 JIAAMN CC(C)N(C[C@@H]1CCCN(C(=O)NC[C@@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549516 569675817 /nfs/dbraw/zinc/67/58/17/569675817.db2.gz USQUOAVXFJGTHK-RTWAWAEBSA-N 0 1 462.635 4.484 50 0 JIAAMN CCOC(=O)c1c(CN2CCC(C(=O)NCCCOC)CC2)nc2ccccc2c1-c1ccccc1 ZINC000068738236 569691905 /nfs/dbraw/zinc/69/19/05/569691905.db2.gz KGLMKWRGUSMUNP-UHFFFAOYSA-N 0 1 489.616 4.443 50 0 JIAAMN CCOCCC[N@@H+](C)C1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000035450874 569696714 /nfs/dbraw/zinc/69/67/14/569696714.db2.gz VBKIUUMDQCDBFV-UHFFFAOYSA-N 0 1 457.546 4.103 50 0 JIAAMN CCOCCCN(CCCC(=O)OCC)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844929 569715626 /nfs/dbraw/zinc/71/56/26/569715626.db2.gz JKAUYTQZOPBKQV-UHFFFAOYSA-N 0 1 472.626 4.231 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc3c(c2)OCO3)cc1 ZINC000085875174 569715734 /nfs/dbraw/zinc/71/57/34/569715734.db2.gz DPYJBWBTJBJQKC-INIZCTEOSA-N 0 1 458.422 4.344 50 0 biogenic JIAAMN O=C([C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12)N1CCOCC1 ZINC000035871956 569719130 /nfs/dbraw/zinc/71/91/30/569719130.db2.gz WDFKFJPXMZHUFO-GMAHTHKFSA-N 0 1 493.957 4.081 50 0 JIAAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc(OC)c1O ZINC000096114595 569733572 /nfs/dbraw/zinc/73/35/72/569733572.db2.gz QLIGKKFGBZNLDC-OAHLLOKOSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc2c1OCO2 ZINC000096115318 569734286 /nfs/dbraw/zinc/73/42/86/569734286.db2.gz XZOUMKMXAFADMU-HNNXBMFYSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN Cc1cccc(CN2CCN(c3ccc(NC(=O)c4ccccc4)cc3C(=O)N3CCOCC3)CC2)c1 ZINC000036027587 569751080 /nfs/dbraw/zinc/75/10/80/569751080.db2.gz VHGNRMDPZIZKMI-UHFFFAOYSA-N 0 1 498.627 4.042 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1)C[C@@H](O)COC(C)C ZINC000036249920 569758208 /nfs/dbraw/zinc/75/82/08/569758208.db2.gz SYPFLVSWYDGBNS-HSZRJFAPSA-N 0 1 459.631 4.345 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)CN1CCOCC1 ZINC000036345936 569768691 /nfs/dbraw/zinc/76/86/91/569768691.db2.gz BPSHDKZHSCIZHW-VWLOTQADSA-N 0 1 478.637 4.187 50 0 JIAAMN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000102288346 569811851 /nfs/dbraw/zinc/81/18/51/569811851.db2.gz KGJKCEBYSQGEQW-IAGOWNOFSA-N 0 1 480.508 4.490 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000102289713 569812042 /nfs/dbraw/zinc/81/20/42/569812042.db2.gz SUSMCMRXCFQVLU-HDICACEKSA-N 0 1 476.982 4.133 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1C ZINC000102289707 569812105 /nfs/dbraw/zinc/81/21/05/569812105.db2.gz DNGABUYREOWOFS-QZTJIDSGSA-N 0 1 476.982 4.133 50 0 JIAAMN CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(NC(=O)c4ccoc4)cc3C(F)(F)F)ccc21 ZINC000040115228 569816326 /nfs/dbraw/zinc/81/63/26/569816326.db2.gz QQCVEJCLIQZKCP-UHFFFAOYSA-N 0 1 493.463 4.261 50 0 JIAAMN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000102764405 569822681 /nfs/dbraw/zinc/82/26/81/569822681.db2.gz ZTEOPLWWROPHFW-TZBSWOFLSA-N 0 1 474.513 4.072 50 0 JIAAMN CSc1cccc(NS(=O)(=O)c2cc3c(cc2Br)C[C@H](C)N3C(C)=O)c1 ZINC000040450668 569828704 /nfs/dbraw/zinc/82/87/04/569828704.db2.gz ZASKVEZQKUYUGZ-NSHDSACASA-N 0 1 455.399 4.269 50 0 JIAAMN CCOc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(Cl)cc2F)cc1 ZINC000051316506 569850670 /nfs/dbraw/zinc/85/06/70/569850670.db2.gz CMXYUVIRYKUZSF-UHFFFAOYSA-N 0 1 473.917 4.031 50 0 JIAAMN C[C@]12CCC(=O)N1[C@H](C(=O)N[C@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 ZINC000052612231 569852480 /nfs/dbraw/zinc/85/24/80/569852480.db2.gz ZZWJXNJWUNIAMR-KPLVRAHFSA-N 0 1 474.508 4.241 50 0 JIAAMN COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000137537480 569865011 /nfs/dbraw/zinc/86/50/11/569865011.db2.gz XDQFJJPVPZJBNG-JIMJEQGWSA-N 0 1 488.540 4.380 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000137958030 569865544 /nfs/dbraw/zinc/86/55/44/569865544.db2.gz PMPHXELDAIEPJO-SGIRGMQISA-N 0 1 474.513 4.072 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000169680388 569870529 /nfs/dbraw/zinc/87/05/29/569870529.db2.gz MSJYLCORJXSVBF-ZJSXRUAMSA-N 0 1 488.694 4.449 50 0 JIAAMN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CC[N@H+]5CCC[C@H]5C4)c(Cl)c3N2)cc1 ZINC000245238480 570057502 /nfs/dbraw/zinc/05/75/02/570057502.db2.gz QJNWUPKMMKZQKJ-YESZJQIVSA-N 0 1 467.923 4.425 50 0 JIAAMN O=C1[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245255236 570060019 /nfs/dbraw/zinc/06/00/19/570060019.db2.gz GHNGAUZSLLTQRK-GYKHTSFTSA-N 0 1 497.982 4.366 50 0 JIAAMN O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245255238 570060022 /nfs/dbraw/zinc/06/00/22/570060022.db2.gz GHNGAUZSLLTQRK-RTAAPDIRSA-N 0 1 497.982 4.366 50 0 JIAAMN CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000245279070 570061416 /nfs/dbraw/zinc/06/14/16/570061416.db2.gz BMUXZGFXTRAJCT-FCHUYYIVSA-N 0 1 483.584 4.397 50 0 JIAAMN CC(C)COC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330395 570066837 /nfs/dbraw/zinc/06/68/37/570066837.db2.gz YBYSYROXAQYCEK-XUZZJYLKSA-N 0 1 492.657 4.136 50 0 JIAAMN 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Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCN(C)CC2)cc1C ZINC000029370934 556350976 /nfs/dbraw/zinc/35/09/76/556350976.db2.gz YRPWOVSKJVSJNL-UHFFFAOYSA-N 0 1 499.537 4.390 50 0 JIAAMN COc1ccc(CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1OC ZINC000019743161 556365225 /nfs/dbraw/zinc/36/52/25/556365225.db2.gz WNEYHYXCLMQDLH-SANMLTNESA-N 0 1 464.537 4.485 50 0 JIAAMN COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000032719076 556473973 /nfs/dbraw/zinc/47/39/73/556473973.db2.gz CJCQJHWPHZCRRT-LJQANCHMSA-N 0 1 466.563 4.097 50 0 JIAAMN C[C@H]1Cc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc2N1S(C)(=O)=O ZINC000032933122 556548564 /nfs/dbraw/zinc/54/85/64/556548564.db2.gz UHKDUAAZGZSNLM-AWEZNQCLSA-N 0 1 464.522 4.332 50 0 JIAAMN CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)CN[C@H](Cc1ccccc1)c1ccccc1 ZINC000057289934 569595672 /nfs/dbraw/zinc/59/56/72/569595672.db2.gz OVHVEXLWQLQGKY-HXUWFJFHSA-N 0 1 479.602 4.105 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000057415507 569600746 /nfs/dbraw/zinc/60/07/46/569600746.db2.gz OIHYORUFKWEQLO-RUZDIDTESA-N 0 1 461.562 4.046 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000059485916 569605256 /nfs/dbraw/zinc/60/52/56/569605256.db2.gz ZENSQUXNPDFMBE-DARZMLDPSA-N 0 1 493.563 4.018 50 0 biogenic JIAAMN O=C([O-])c1cc([NH+]2CCCCCC2)ccc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000033007125 569615431 /nfs/dbraw/zinc/61/54/31/569615431.db2.gz ZMEFEKFHIQYCAW-UHFFFAOYSA-N 0 1 453.358 4.329 50 0 JIAAMN COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1cc(C)nn1C ZINC000064061416 569616150 /nfs/dbraw/zinc/61/61/50/569616150.db2.gz VQXBZDYCMIPRNY-UHFFFAOYSA-N 0 1 463.563 4.009 50 0 JIAAMN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(Cl)cc2)n(C)c(=O)n3C)cc1 ZINC000064591910 569622094 /nfs/dbraw/zinc/62/20/94/569622094.db2.gz LOXNFHPHRLZSKD-UHFFFAOYSA-N 0 1 473.938 4.132 50 0 JIAAMN CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)[nH]c2=O)cc1 ZINC000064592086 569622264 /nfs/dbraw/zinc/62/22/64/569622264.db2.gz CRAMSAFHDJNVKG-UHFFFAOYSA-N 0 1 493.994 4.106 50 0 JIAAMN CCOC(=O)c1c(C)c(CCC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)c(C)n1C ZINC000064592947 569622460 /nfs/dbraw/zinc/62/24/60/569622460.db2.gz SVXAAELDVIFMDK-UHFFFAOYSA-N 0 1 474.045 4.433 50 0 JIAAMN COc1ccc(CCNC(=O)c2ccc(C)nc2C2CCN(Cc3ccccn3)CC2)cc1OC ZINC000034725515 569652754 /nfs/dbraw/zinc/65/27/54/569652754.db2.gz ZXQROBQBNGIEAM-UHFFFAOYSA-N 0 1 474.605 4.154 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)cc1Cl ZINC000065116041 569666208 /nfs/dbraw/zinc/66/62/08/569666208.db2.gz OFDGTIQVFWZRTG-UHFFFAOYSA-N 0 1 465.915 4.080 50 0 JIAAMN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)c1 ZINC000065116209 569666284 /nfs/dbraw/zinc/66/62/84/569666284.db2.gz FSNXEMRVUXNZOL-UHFFFAOYSA-N 0 1 479.942 4.334 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000065116565 569666521 /nfs/dbraw/zinc/66/65/21/569666521.db2.gz WFXYKGWXVIUYQN-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCCCC3)n2)ccc1C ZINC000065319117 569673749 /nfs/dbraw/zinc/67/37/49/569673749.db2.gz GDHRGKDPSNIWFZ-UHFFFAOYSA-N 0 1 484.578 4.179 50 0 JIAAMN COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000035372580 569683093 /nfs/dbraw/zinc/68/30/93/569683093.db2.gz RCFPXPBKCBIRNH-UHFFFAOYSA-N 0 1 450.608 4.307 50 0 JIAAMN Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(N2CCCC2)n1 ZINC000067630027 569688938 /nfs/dbraw/zinc/68/89/38/569688938.db2.gz XFOHZGWPWRDMFS-UHFFFAOYSA-N 0 1 468.911 4.412 50 0 JIAAMN COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N[C@@H]2CC[N@H+](C3CCCCCC3)C2)c1 ZINC000070006764 569694633 /nfs/dbraw/zinc/69/46/33/569694633.db2.gz LKBHMWKUYPACOG-HXUWFJFHSA-N 0 1 471.623 4.023 50 0 JIAAMN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@H](c1ccc(NC(=O)c3ccccc3)cc1)CC(=O)N2 ZINC000072403229 569703783 /nfs/dbraw/zinc/70/37/83/569703783.db2.gz XVWIDHGJTVWTOU-GOSISDBHSA-N 0 1 464.489 4.223 50 0 JIAAMN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCCCC2)C(=O)C(C)C)o1 ZINC000035809326 569712325 /nfs/dbraw/zinc/71/23/25/569712325.db2.gz HNEMHUPXEGZWJD-UHFFFAOYSA-N 0 1 453.627 4.130 50 0 JIAAMN COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3nc(CCc4ccccc4)[nH]c3c1)C=C2 ZINC000095478542 569724505 /nfs/dbraw/zinc/72/45/05/569724505.db2.gz CFWGDMRTWQTJTH-UHFFFAOYSA-N 0 1 496.567 4.359 50 0 JIAAMN O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1 ZINC000095590396 569727855 /nfs/dbraw/zinc/72/78/55/569727855.db2.gz XREFXUCWSYMIOG-UHFFFAOYSA-N 0 1 488.657 4.334 50 0 in-vitro JIAAMN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(-c6ccc(O)cc6)coc-5c43)cc2c1 ZINC000096114829 569733792 /nfs/dbraw/zinc/73/37/92/569733792.db2.gz WIFGCDUMSOQYMP-QGZVFWFLSA-N 0 1 497.459 4.162 50 0 biogenic JIAAMN O=c1cc2c(c3oc(-c4ccccc4)cc(O)c1-3)[C@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2 ZINC000096114733 569733889 /nfs/dbraw/zinc/73/38/89/569733889.db2.gz KSNZKCACYYQECH-SFHVURJKSA-N 0 1 477.472 4.478 50 0 biogenic JIAAMN CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(Oc5ccccc5)cc4)n3)c(C)n2)CC1 ZINC000036235717 569757658 /nfs/dbraw/zinc/75/76/58/569757658.db2.gz CGWVOIGWJUSTAM-UHFFFAOYSA-N 0 1 483.576 4.213 50 0 JIAAMN O=C(/C=C/c1ccccc1)NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1 ZINC000037524976 569793427 /nfs/dbraw/zinc/79/34/27/569793427.db2.gz UFBHGPPIOQFJJM-CCEZHUSRSA-N 0 1 486.660 4.185 50 0 JIAAMN CC(C)(C)c1cc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@@H]2c2cccnc2)no1 ZINC000101377050 569795221 /nfs/dbraw/zinc/79/52/21/569795221.db2.gz DIHFSUQZBLHIPR-CQSZACIVSA-N 0 1 455.544 4.230 50 0 JIAAMN COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000101628880 569802012 /nfs/dbraw/zinc/80/20/12/569802012.db2.gz PLRSCINCXKWYAZ-SFTDATJTSA-N 0 1 470.591 4.295 50 0 JIAAMN COc1cc2c(cc1OC)C[N@@H+](CCc1ccc([N-]S(=O)(=O)c3ccccc3F)cc1)CC2 ZINC000039982985 569812861 /nfs/dbraw/zinc/81/28/61/569812861.db2.gz HEKJBVFFVXILLF-UHFFFAOYSA-N 0 1 470.566 4.245 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)C2(c3ccc(F)cc3)CC2)c1 ZINC000040058867 569815185 /nfs/dbraw/zinc/81/51/85/569815185.db2.gz IWZWKMJPSJKKAV-UHFFFAOYSA-N 0 1 456.495 4.011 50 0 JIAAMN CCOc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3OC)N3CCCCC3)n2)cc1 ZINC000040156823 569821254 /nfs/dbraw/zinc/82/12/54/569821254.db2.gz FWYOXBDTIOIHDO-HSZRJFAPSA-N 0 1 478.593 4.420 50 0 JIAAMN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc(SC)c3)cc21 ZINC000040450375 569828378 /nfs/dbraw/zinc/82/83/78/569828378.db2.gz DRUDEQWUDQGKIU-UHFFFAOYSA-N 0 1 455.399 4.271 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@H](c3cccs3)N(C)C)C2=O)cc1 ZINC000103004560 569831551 /nfs/dbraw/zinc/83/15/51/569831551.db2.gz XBIFESQTUYCJCG-YTMAHBJJSA-N 0 1 489.597 4.345 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000103013278 569831763 /nfs/dbraw/zinc/83/17/63/569831763.db2.gz QRTCHJIMWRYDOL-WGTRGBAJSA-N 0 1 489.934 4.019 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COCC(C)C ZINC000169677934 569868995 /nfs/dbraw/zinc/86/89/95/569868995.db2.gz WPNRCYREFWSVRD-ZJSXRUAMSA-N 0 1 492.657 4.138 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COCc2ccco2)C[C@@H]2CC(c3ccccc3F)=NO2)c1 ZINC000169679130 569869543 /nfs/dbraw/zinc/86/95/43/569869543.db2.gz VPLMZDWUGMYPLQ-OFNKIYASSA-N 0 1 468.525 4.000 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COCc1ccco1 ZINC000169679791 569869897 /nfs/dbraw/zinc/86/98/97/569869897.db2.gz IMKSQKYNHQRJTC-ZJSXRUAMSA-N 0 1 498.645 4.054 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169680162 569870181 /nfs/dbraw/zinc/87/01/81/569870181.db2.gz XWEAHPLEMPWKGF-RCZVLFRGSA-N 0 1 488.694 4.307 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000245256555 570060373 /nfs/dbraw/zinc/06/03/73/570060373.db2.gz RFOHBWLXJKQNSB-GZFHLBNCSA-N 0 1 489.934 4.019 50 0 JIAAMN CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245279911 570061655 /nfs/dbraw/zinc/06/16/55/570061655.db2.gz JMWGEZRDULPJMT-LADGPHEKSA-N 0 1 483.584 4.397 50 0 JIAAMN CCC[C@@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279901 570061663 /nfs/dbraw/zinc/06/16/63/570061663.db2.gz JLIPPFYTAUXHIZ-ZJSXRUAMSA-N 0 1 474.667 4.061 50 0 JIAAMN CC(C)n1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1 ZINC000248012519 570072660 /nfs/dbraw/zinc/07/26/60/570072660.db2.gz RNIKUFXIFQMKCP-FQEVSTJZSA-N 0 1 481.591 4.456 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1 ZINC000248092760 570073921 /nfs/dbraw/zinc/07/39/21/570073921.db2.gz VYXATZLESLLURP-SFHVURJKSA-N 0 1 486.447 4.441 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248339957 570078121 /nfs/dbraw/zinc/07/81/21/570078121.db2.gz UGKUDNJFAPISPO-XMODTWTHSA-N 0 1 470.356 4.041 50 0 JIAAMN COc1ccc([C@@H](CC(=O)NC2CCCCCC2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585705 570171244 /nfs/dbraw/zinc/17/12/44/570171244.db2.gz LNONEEJYOZISHV-GOSISDBHSA-N 0 1 459.539 4.041 50 0 JIAAMN COC(=O)C[C@@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263587870 570172260 /nfs/dbraw/zinc/17/22/60/570172260.db2.gz MCVKXNSBPPMUAG-QLXKLKPCSA-N 0 1 481.476 4.163 50 0 JIAAMN CCN(CC)CC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@H]1c1ccc(Br)cc1 ZINC000328597705 570179162 /nfs/dbraw/zinc/17/91/62/570179162.db2.gz ISUJIQFGDCLUDK-NRFANRHFSA-N 0 1 474.399 4.486 50 0 JIAAMN COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000001145847 194047525 /nfs/dbraw/zinc/04/75/25/194047525.db2.gz UNTSENVPFQMEDT-VCHYOVAHSA-N 0 1 453.292 4.370 50 0 JIAAMN CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 ZINC000001794677 194141607 /nfs/dbraw/zinc/14/16/07/194141607.db2.gz ZLVCDBJQMSSGDA-UHFFFAOYSA-N 0 1 454.552 4.325 50 0 JIAAMN COCCNC1=C(c2nc3ccccc3s2)[C@H](N)[C@@H](C(=O)c2ccc(OC(F)F)cc2)S1 ZINC000003312381 194277085 /nfs/dbraw/zinc/27/70/85/194277085.db2.gz ZUKRJEVWFJITDR-HKUYNNGSSA-N 0 1 477.558 4.128 50 0 JIAAMN CCOc1ccc([C@@H]2CC(=C3C(=O)NC(=O)N(Cc4ccccc4)C3=O)NN2c2ccccc2)cc1 ZINC000009128700 194557161 /nfs/dbraw/zinc/55/71/61/194557161.db2.gz HZXYCVLOKQDWCS-MYXKAAJQSA-N 0 1 482.540 4.074 50 0 JIAAMN COc1cccc([C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Br)cc2)c1 ZINC000009778900 194957299 /nfs/dbraw/zinc/95/72/99/194957299.db2.gz SBEXUSSDHWHUOG-SFTDATJTSA-N 0 1 477.314 4.210 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@H]4C)cc2)n1 ZINC000009873388 195007306 /nfs/dbraw/zinc/00/73/06/195007306.db2.gz PAQALVACEALSRZ-CVEARBPZSA-N 0 1 452.536 4.031 50 0 JIAAMN COc1ccc([C@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)N2CCCC2)cc1 ZINC000012643064 195072414 /nfs/dbraw/zinc/07/24/14/195072414.db2.gz FXFOUSNCHSDVHA-QFIPXVFZSA-N 0 1 486.041 4.283 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[NH+]1CCCC1 ZINC000012630872 195062821 /nfs/dbraw/zinc/06/28/21/195062821.db2.gz UVDCBLIMHPEFBZ-DEOSSOPVSA-N 0 1 479.602 4.063 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCC2)cc1 ZINC000012729403 195098214 /nfs/dbraw/zinc/09/82/14/195098214.db2.gz GNYXYYOQGJAQLA-SANMLTNESA-N 0 1 493.629 4.371 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 ZINC000012769459 195116464 /nfs/dbraw/zinc/11/64/64/195116464.db2.gz JYSOTSZHYCITSS-RPWUZVMVSA-N 0 1 477.630 4.051 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 ZINC000012775425 195120349 /nfs/dbraw/zinc/12/03/49/195120349.db2.gz MMCKURKZRYKKHX-XMMPIXPASA-N 0 1 485.581 4.058 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccccc2I)N2CCCCC2)cc1 ZINC000012780162 195123953 /nfs/dbraw/zinc/12/39/53/195123953.db2.gz WDSIKGLSMFCFCN-HXUWFJFHSA-N 0 1 464.347 4.257 50 0 JIAAMN COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 ZINC000012784969 195127009 /nfs/dbraw/zinc/12/70/09/195127009.db2.gz XPKCRQRQKSVRLK-RPWUZVMVSA-N 0 1 488.028 4.065 50 0 JIAAMN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 ZINC000012784974 195127124 /nfs/dbraw/zinc/12/71/24/195127124.db2.gz XPKCRQRQKSVRLK-DNQXCXABSA-N 0 1 488.028 4.065 50 0 JIAAMN Cc1cccc(-c2nnc(SCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)n2Cc2ccco2)c1 ZINC000012807462 195142562 /nfs/dbraw/zinc/14/25/62/195142562.db2.gz TVELDTOHSAMACG-HSZRJFAPSA-N 0 1 487.629 4.378 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)N2CCCCC2)cc1 ZINC000012807421 195142627 /nfs/dbraw/zinc/14/26/27/195142627.db2.gz HCUORKQWJVOSPP-SANMLTNESA-N 0 1 482.584 4.351 50 0 JIAAMN CCC(CC)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 ZINC000012853604 195156149 /nfs/dbraw/zinc/15/61/49/195156149.db2.gz NBBORPYESKRLMQ-DQEYMECFSA-N 0 1 486.056 4.454 50 0 JIAAMN CCCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 ZINC000020677640 195202753 /nfs/dbraw/zinc/20/27/53/195202753.db2.gz HHWKTOFZBVOFHA-UHFFFAOYSA-N 0 1 470.415 4.209 50 0 JIAAMN Cc1cc2c(cc1S(=O)(=O)NCCN(Cc1ccco1)C1CCCC1)[nH]c1c2C(=O)CCC1 ZINC000020990336 195262248 /nfs/dbraw/zinc/26/22/48/195262248.db2.gz JKSRTQXGKMIYBI-UHFFFAOYSA-N 0 1 469.607 4.311 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2[nH]nc3c2CCc2ccccc2-3)CC1 ZINC000021018289 195267120 /nfs/dbraw/zinc/26/71/20/195267120.db2.gz SKQUYVAZZJEXLA-UHFFFAOYSA-N 0 1 464.013 4.079 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)CC1 ZINC000021162146 195287938 /nfs/dbraw/zinc/28/79/38/195287938.db2.gz VMUGXQGHCWYMHK-UHFFFAOYSA-N 0 1 495.071 4.070 50 0 JIAAMN O=C(c1ccccc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000059415199 195399528 /nfs/dbraw/zinc/39/95/28/195399528.db2.gz QUGCUCOKYHBCCE-ZGZOUGAKSA-N 0 1 483.955 4.355 50 0 biogenic JIAAMN CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12c1ccccc1NC2=O ZINC000064164489 195434298 /nfs/dbraw/zinc/43/42/98/195434298.db2.gz MERVUSSRRGAVCO-GCDSYTDFSA-N 0 1 477.564 4.264 50 0 JIAAMN CCOc1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000064557829 195439799 /nfs/dbraw/zinc/43/97/99/195439799.db2.gz VVRBQQNJLIFRNU-JOCHJYFZSA-N 0 1 465.527 4.425 50 0 JIAAMN CC(C)[C@@H](NC[C@H](O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1 ZINC000036155024 519799100 /nfs/dbraw/zinc/79/91/00/519799100.db2.gz UPRGPGQNLZYJLK-VQTJNVASSA-N 0 1 460.372 4.364 50 0 JIAAMN CCOC(=O)C1C(CN2CCCC[C@@H]2c2ccccc2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000036121624 520510571 /nfs/dbraw/zinc/51/05/71/520510571.db2.gz LZKPPLWELVQRAT-BVAGGSTKSA-N 0 1 493.604 4.240 50 0 JIAAMN CCOc1c(Br)cc(CNCCS(=O)(=O)c2ccccc2)cc1Br ZINC000048301133 520591963 /nfs/dbraw/zinc/59/19/63/520591963.db2.gz QLHZIIMOPZBAHM-UHFFFAOYSA-N 0 1 477.218 4.174 50 0 JIAAMN CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000008609789 520927509 /nfs/dbraw/zinc/92/75/09/520927509.db2.gz RZLDUJPMDQCJOS-UHFFFAOYSA-N 0 1 482.606 4.303 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3COc4ccccc4C3)ccc2OC)cc1 ZINC000012525985 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Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CN2CCN(Cc4ccccc4)CC2)n3C)c1 ZINC000022804525 524218108 /nfs/dbraw/zinc/21/81/08/524218108.db2.gz PCQOTMIMXJOEDK-UHFFFAOYSA-N 0 1 453.590 4.452 50 0 JIAAMN C[C@H](CNC(=O)c1ccccn1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000014996552 524468782 /nfs/dbraw/zinc/46/87/82/524468782.db2.gz FJYMSLHHOUUHFA-HXUWFJFHSA-N 0 1 464.997 4.255 50 0 JIAAMN COc1ccccc1Cn1c(C)cc(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1C1CC1 ZINC000014951905 524518516 /nfs/dbraw/zinc/51/85/16/524518516.db2.gz QFZOPWUWAABRPN-UHFFFAOYSA-N 0 1 485.628 4.485 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2ccc(/C=C\c3onc(C)c3NC(=O)C3CC3)cc2)c(OC)c1 ZINC000033171061 524687918 /nfs/dbraw/zinc/68/79/18/524687918.db2.gz LVNBTGKJFZSYTK-MLPAPPSSSA-N 0 1 483.546 4.320 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2OC)cc1 ZINC000033383742 524690477 /nfs/dbraw/zinc/69/04/77/524690477.db2.gz LFCSORNUEMRKQX-UHFFFAOYSA-N 0 1 460.939 4.339 50 0 JIAAMN Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)[NH+](C)C)cc2)c1C 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MXQLEGOCYSPDBH-UHFFFAOYSA-N 0 1 454.874 4.244 50 0 JIAAMN Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 ZINC000009951107 527565796 /nfs/dbraw/zinc/56/57/96/527565796.db2.gz PFZYJDFOEUWOIZ-UHFFFAOYSA-N 0 1 471.970 4.194 50 0 JIAAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nnc(Cc2ccc(F)cc2Cl)o1 ZINC000008594191 527668050 /nfs/dbraw/zinc/66/80/50/527668050.db2.gz MLFCDDDXKNPCCY-UHFFFAOYSA-N 0 1 492.382 4.048 50 0 JIAAMN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F ZINC000002050071 554010167 /nfs/dbraw/zinc/01/01/67/554010167.db2.gz GPQHWSHRWACEMI-FQEVSTJZSA-N 0 1 467.469 4.359 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)cc2)n1 ZINC000002324975 554149123 /nfs/dbraw/zinc/14/91/23/554149123.db2.gz FMBSVAFLHKBAKN-UHFFFAOYSA-N 0 1 498.948 4.215 50 0 JIAAMN Cc1ccc(CNC(=O)CCCCCn2c(=O)c3cc(N4CCOCC4)ccc3[nH]c2=S)cc1 ZINC000002976081 554415782 /nfs/dbraw/zinc/41/57/82/554415782.db2.gz DJXFLFNJBWHHDO-UHFFFAOYSA-N 0 1 480.634 4.081 50 0 JIAAMN O=C(C1CCC(Cn2c(=O)c3ccccc3[nH]c2=S)CC1)N1CCN(c2ccccc2)CC1 ZINC000004014305 554472199 /nfs/dbraw/zinc/47/21/99/554472199.db2.gz LOJWCKAJJWXFDG-UHFFFAOYSA-N 0 1 462.619 4.214 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccsc2)ccc1N1CCCC1 ZINC000008746718 554649763 /nfs/dbraw/zinc/64/97/63/554649763.db2.gz RKIIERKBYACESQ-UHFFFAOYSA-N 0 1 471.604 4.339 50 0 JIAAMN O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc2oc(=O)ccc2c1 ZINC000008764694 554665333 /nfs/dbraw/zinc/66/53/33/554665333.db2.gz CSXUFHWDNNCPNU-UHFFFAOYSA-N 0 1 455.422 4.290 50 0 biogenic JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 ZINC000008825624 554714127 /nfs/dbraw/zinc/71/41/27/554714127.db2.gz WVJZZGXKIAZMKM-MRXNPFEDSA-N 0 1 499.976 4.141 50 0 JIAAMN Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]n2)cc1C ZINC000008845281 554742129 /nfs/dbraw/zinc/74/21/29/554742129.db2.gz XHBMCSZOXCMUHC-UHFFFAOYSA-N 0 1 468.579 4.072 50 0 JIAAMN CCOc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccncc2)cc1OC ZINC000008845464 554742819 /nfs/dbraw/zinc/74/28/19/554742819.db2.gz MOZLZRKDHHGGEV-RUZDIDTESA-N 0 1 456.502 4.330 50 0 JIAAMN CCOc1cc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(CC)C4)cc(Br)c1O ZINC000008928001 554825652 /nfs/dbraw/zinc/82/56/52/554825652.db2.gz ZDTBBIMTJUUQLL-QGZVFWFLSA-N 0 1 452.374 4.422 50 0 JIAAMN CCN1c2ccccc2Oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2C1=O ZINC000008961098 554837746 /nfs/dbraw/zinc/83/77/46/554837746.db2.gz LEQHRZRESGTNRH-UHFFFAOYSA-N 0 1 454.504 4.277 50 0 JIAAMN CCOc1ccc2nc(N[C@@](NC(=O)c3ccccc3C)(C(=O)OC)C(F)(F)F)sc2c1 ZINC000008997058 554858547 /nfs/dbraw/zinc/85/85/47/554858547.db2.gz VYBUGBPGNZXAHF-FQEVSTJZSA-N 0 1 467.469 4.277 50 0 JIAAMN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCN(C)CC2)c1 ZINC000009057902 554877195 /nfs/dbraw/zinc/87/71/95/554877195.db2.gz HCVKXBXAHBISKH-UHFFFAOYSA-N 0 1 499.036 4.169 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCC3)ccc2OC)cc1Br ZINC000009116178 554903388 /nfs/dbraw/zinc/90/33/88/554903388.db2.gz KSZVPTZWCPZDIP-UHFFFAOYSA-N 0 1 469.357 4.006 50 0 JIAAMN CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc1OCC ZINC000009124693 554916023 /nfs/dbraw/zinc/91/60/23/554916023.db2.gz BSHHMCSEBPKJJY-QHCPKHFHSA-N 0 1 471.941 4.079 50 0 JIAAMN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000009125015 554916784 /nfs/dbraw/zinc/91/67/84/554916784.db2.gz SSZOJJCJKIQYDP-UHFFFAOYSA-N 0 1 464.421 4.487 50 0 JIAAMN Cc1ccc(S(=O)(=O)N2C[C@H](C(C)C)N(C(=O)CSc3nc4ccc(C)cc4[nH]3)[C@@H]2C)cc1 ZINC000009191565 554963984 /nfs/dbraw/zinc/96/39/84/554963984.db2.gz XSXQUSQWWHTEHA-XMSQKQJNSA-N 0 1 486.663 4.176 50 0 JIAAMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)cc1C ZINC000009290415 555064946 /nfs/dbraw/zinc/06/49/46/555064946.db2.gz GTADOZXWKRDIQW-UHFFFAOYSA-N 0 1 498.992 4.200 50 0 JIAAMN Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000009331036 555100861 /nfs/dbraw/zinc/10/08/61/555100861.db2.gz 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ZINC000035450857 569696730 /nfs/dbraw/zinc/69/67/30/569696730.db2.gz MAZBRLIBRXEMJY-UHFFFAOYSA-N 0 1 483.609 4.361 50 0 JIAAMN Cn1nc(C(=O)NCCCN2CCN(c3ccccc3)CC2)c2c1-c1cc(Cl)ccc1SC2 ZINC000035534870 569701533 /nfs/dbraw/zinc/70/15/33/569701533.db2.gz CHDFAQAXLTXGMF-UHFFFAOYSA-N 0 1 482.053 4.288 50 0 JIAAMN CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)CCc2nc3ccc(F)cc3[nH]2)C1 ZINC000076981653 569704664 /nfs/dbraw/zinc/70/46/64/569704664.db2.gz YLMIEHMONQMVMR-AREMUKBSSA-N 0 1 451.542 4.439 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc3c(c2)OCO3)cc1 ZINC000085875179 569715687 /nfs/dbraw/zinc/71/56/87/569715687.db2.gz DPYJBWBTJBJQKC-MRXNPFEDSA-N 0 1 458.422 4.344 50 0 biogenic JIAAMN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000095100958 569721751 /nfs/dbraw/zinc/72/17/51/569721751.db2.gz IHMYPKRKEWWHOR-XMMPIXPASA-N 0 1 467.997 4.466 50 0 JIAAMN COc1cc(OC)cc(C(=O)Nc2c(C3CCOCC3)n[nH]c2-c2ccc(OC)c(OC)c2)c1 ZINC000095614166 569728184 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PMPHXELDAIEPJO-TZBSWOFLSA-N 0 1 474.513 4.072 50 0 JIAAMN O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000104919186 569846993 /nfs/dbraw/zinc/84/69/93/569846993.db2.gz JAHKQZFOCBYNFL-WMTXJRDZSA-N 0 1 491.529 4.003 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(Cl)cc2)cc1Cl ZINC000051316611 569850954 /nfs/dbraw/zinc/85/09/54/569850954.db2.gz GSLDUMWOWNZZBQ-UHFFFAOYSA-N 0 1 476.345 4.155 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cccc(Cl)c2)cc1Cl ZINC000051316608 569851081 /nfs/dbraw/zinc/85/10/81/569851081.db2.gz WYHXBTCISDMBGF-UHFFFAOYSA-N 0 1 476.345 4.155 50 0 JIAAMN O=C1[C@@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@H]1CCCN1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000245255085 570059889 /nfs/dbraw/zinc/05/98/89/570059889.db2.gz FLEJDNAIIQAFEC-APSVEGKFSA-N 0 1 497.982 4.366 50 0 JIAAMN CCCC(=O)N1CCCN(C(=O)[C@@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000248088152 570073726 /nfs/dbraw/zinc/07/37/26/570073726.db2.gz LSWKODPASKEENZ-CJFMBICVSA-N 0 1 453.652 4.254 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248335764 570077890 /nfs/dbraw/zinc/07/78/90/570077890.db2.gz NJXYULHSTSKAPV-XMODTWTHSA-N 0 1 470.356 4.041 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248339267 570078036 /nfs/dbraw/zinc/07/80/36/570078036.db2.gz SNKLAHRIDVWWMW-HCWCBTOOSA-N 0 1 470.356 4.041 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000252517920 570082938 /nfs/dbraw/zinc/08/29/38/570082938.db2.gz VCYCGVRFGVUJDQ-GKAYAJSDSA-N 0 1 489.881 4.098 50 0 JIAAMN COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1ccc3nc(CC(C)C)[nH]c3c1)C=C2 ZINC000253412467 570097948 /nfs/dbraw/zinc/09/79/48/570097948.db2.gz RBLDULOGHHRCPV-UHFFFAOYSA-N 0 1 462.550 4.163 50 0 JIAAMN COc1cc([C@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253470727 570099023 /nfs/dbraw/zinc/09/90/23/570099023.db2.gz BMZNBVVZUUBWTG-INIZCTEOSA-N 0 1 457.866 4.205 50 0 JIAAMN COc1ccc([C@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585778 570171354 /nfs/dbraw/zinc/17/13/54/570171354.db2.gz MIJPIMLWIZLARS-SVILIYSKSA-N 0 1 497.588 4.143 50 0 JIAAMN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4)cc2)cc1 ZINC000001058241 194011562 /nfs/dbraw/zinc/01/15/62/194011562.db2.gz HBQUFCGXVHGEPD-UHFFFAOYSA-N 0 1 473.510 4.467 50 0 JIAAMN COC(=O)C1C(C)=NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 ZINC000001155516 194052616 /nfs/dbraw/zinc/05/26/16/194052616.db2.gz JNOUHXKPQIBVOR-OAQYLSRUSA-N 0 1 452.898 4.002 50 0 JIAAMN COc1ccccc1NC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccccc2OC)c1=O ZINC000003316542 194279059 /nfs/dbraw/zinc/27/90/59/194279059.db2.gz OOPPOBBUGWCBAS-UHFFFAOYSA-N 0 1 488.471 4.183 50 0 JIAAMN CCCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)ccc1Cl ZINC000003376974 194308028 /nfs/dbraw/zinc/30/80/28/194308028.db2.gz PZQQLHJOVGMYLL-UHFFFAOYSA-N 0 1 461.367 4.341 50 0 JIAAMN COc1cccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 ZINC000003435309 194323874 /nfs/dbraw/zinc/32/38/74/194323874.db2.gz CGOSVPCMBZFECA-UHFFFAOYSA-N 0 1 454.548 4.085 50 0 JIAAMN Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)c1 ZINC000008574746 194454586 /nfs/dbraw/zinc/45/45/86/194454586.db2.gz RRCXHFJBHUQGEU-UHFFFAOYSA-N 0 1 476.558 4.477 50 0 JIAAMN COc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 ZINC000009203718 194593634 /nfs/dbraw/zinc/59/36/34/194593634.db2.gz UOQXSORPDJQDEB-UHFFFAOYSA-N 0 1 495.601 4.286 50 0 JIAAMN CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)cc1 ZINC000009250905 194633316 /nfs/dbraw/zinc/63/33/16/194633316.db2.gz KMMIYJPFQYAFRT-UHFFFAOYSA-N 0 1 450.476 4.274 50 0 JIAAMN CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)cc1 ZINC000009909027 195020051 /nfs/dbraw/zinc/02/00/51/195020051.db2.gz QRHCBFHOPFXPEV-UHFFFAOYSA-N 0 1 479.530 4.147 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1 ZINC000009957452 195037176 /nfs/dbraw/zinc/03/71/76/195037176.db2.gz SQTWAJYCJRJLPQ-UHFFFAOYSA-N 0 1 451.298 4.104 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)[NH+](C)C)cc1 ZINC000012604964 195050063 /nfs/dbraw/zinc/05/00/63/195050063.db2.gz PPDXRPLRINYFCE-XMMPIXPASA-N 0 1 481.618 4.146 50 0 JIAAMN CC(C)(CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1)[NH+]1CCCCC1 ZINC000012605119 195050586 /nfs/dbraw/zinc/05/05/86/195050586.db2.gz QKNYEGQFQVPPCR-UHFFFAOYSA-N 0 1 494.455 4.244 50 0 JIAAMN Cc1occc1-c1nnc(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)n1-c1ccccc1 ZINC000012642201 195071920 /nfs/dbraw/zinc/07/19/20/195071920.db2.gz IVXFGCVQDHHFAS-OAQYLSRUSA-N 0 1 473.602 4.319 50 0 JIAAMN CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 ZINC000012763209 195112294 /nfs/dbraw/zinc/11/22/94/195112294.db2.gz CFKROLIGVDJGBY-XMMPIXPASA-N 0 1 485.581 4.058 50 0 JIAAMN C[NH+](C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1cccc(F)c1 ZINC000012766469 195113954 /nfs/dbraw/zinc/11/39/54/195113954.db2.gz XAHUIEHIVPENIP-QFIPXVFZSA-N 0 1 475.973 4.313 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N2CCCC2)c1 ZINC000012788697 195130238 /nfs/dbraw/zinc/13/02/38/195130238.db2.gz DYUAOJSNLOGNFX-XMMPIXPASA-N 0 1 470.013 4.154 50 0 JIAAMN COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1OC ZINC000012797013 195136803 /nfs/dbraw/zinc/13/68/03/195136803.db2.gz LHSRPNAXOQIGEG-UHFFFAOYSA-N 0 1 489.775 4.047 50 0 JIAAMN O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000012798946 195138416 /nfs/dbraw/zinc/13/84/16/195138416.db2.gz FRYLZUJIVNPKPN-IBGZPJMESA-N 0 1 472.618 4.244 50 0 JIAAMN O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCN(Cc3cccc4ccccc43)CC2)C1 ZINC000012854121 195156348 /nfs/dbraw/zinc/15/63/48/195156348.db2.gz SXPFGQYLJFJOJK-DEOSSOPVSA-N 0 1 459.565 4.176 50 0 JIAAMN O=C(NCCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)c1ccc(F)cc1 ZINC000020992208 195262445 /nfs/dbraw/zinc/26/24/45/195262445.db2.gz QTQQCFWNZVXDEZ-UHFFFAOYSA-N 0 1 485.563 4.240 50 0 JIAAMN Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000020999368 195265280 /nfs/dbraw/zinc/26/52/80/195265280.db2.gz MDENEVTWHNDIHI-QGZVFWFLSA-N 0 1 457.500 4.155 50 0 JIAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccccc21 ZINC000021935339 195336218 /nfs/dbraw/zinc/33/62/18/195336218.db2.gz NHOPVFMVRHWIRF-UHFFFAOYSA-N 0 1 451.574 4.239 50 0 JIAAMN COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000064580441 195444687 /nfs/dbraw/zinc/44/46/87/195444687.db2.gz VFTMHLBMGSDBBS-UHFFFAOYSA-N 0 1 459.955 4.087 50 0 JIAAMN Cc1cc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)[nH]n3)CC2)ccc1Br ZINC000096324594 130070277 /nfs/dbraw/zinc/07/02/77/130070277.db2.gz SCOREIMQVNPNFU-UHFFFAOYSA-N 0 1 468.355 4.034 50 0 JIAAMN CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccccc2)C1 ZINC000102894106 130376020 /nfs/dbraw/zinc/37/60/20/130376020.db2.gz BLGQMYDGVKXJQL-SJLPKXTDSA-N 0 1 452.536 4.121 50 0 JIAAMN CCCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCOC)cc1OCC ZINC000008845422 520433475 /nfs/dbraw/zinc/43/34/75/520433475.db2.gz UFCROLHEBVFGJK-VWLOTQADSA-N 0 1 465.550 4.470 50 0 JIAAMN CCC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305730 520798526 /nfs/dbraw/zinc/79/85/26/520798526.db2.gz FEZNWADZKRILQJ-OAQYLSRUSA-N 0 1 453.583 4.497 50 0 JIAAMN CCOc1ccc(-n2c(=O)c3c[nH]nc3nc2SCc2nc(-c3ccccc3OCC)no2)cc1 ZINC000033292219 520831999 /nfs/dbraw/zinc/83/19/99/520831999.db2.gz MVZSGTGSQYDVGS-UHFFFAOYSA-N 0 1 490.545 4.249 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H](C)c4ccccc4)c(=O)c3c2)cc1 ZINC000006181519 521133782 /nfs/dbraw/zinc/13/37/82/521133782.db2.gz LQXSMLPWOZJQCY-KRWDZBQOSA-N 0 1 491.569 4.219 50 0 JIAAMN CCCN(Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000033068985 521681903 /nfs/dbraw/zinc/68/19/03/521681903.db2.gz YVPGPJYNYIFPCQ-UHFFFAOYSA-N 0 1 457.596 4.073 50 0 JIAAMN CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(C)cc2)n1 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biogenic JIAAMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C1 ZINC000006577319 554552747 /nfs/dbraw/zinc/55/27/47/554552747.db2.gz QAEDBZFLINADKW-HXUWFJFHSA-N 0 1 496.995 4.093 50 0 JIAAMN Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)[nH]n2)cc1C ZINC000008845275 554742114 /nfs/dbraw/zinc/74/21/14/554742114.db2.gz VKSXXTGXHXTCEP-KRWDZBQOSA-N 0 1 468.579 4.215 50 0 JIAAMN Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1Cc1ccccc1 ZINC000009462865 555232248 /nfs/dbraw/zinc/23/22/48/555232248.db2.gz NKHVFVJEXAWZFO-SFHVURJKSA-N 0 1 484.647 4.213 50 0 JIAAMN COc1ccc(C(=O)NOCc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000009468285 555247708 /nfs/dbraw/zinc/24/77/08/555247708.db2.gz LJCICKQZLYOITO-UHFFFAOYSA-N 0 1 491.363 4.120 50 0 JIAAMN Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 ZINC000009477144 555257943 /nfs/dbraw/zinc/25/79/43/555257943.db2.gz NOULJERWOJRHPZ-UHFFFAOYSA-N 0 1 471.970 4.194 50 0 JIAAMN CCc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cccc(Cl)c2C)cc1 ZINC000009495623 555280297 /nfs/dbraw/zinc/28/02/97/555280297.db2.gz GXVYTXJDJQZWAL-UHFFFAOYSA-N 0 1 453.955 4.364 50 0 JIAAMN O=C(NCC1CCN(Cc2ccc(Cl)cc2)CC1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000009527683 555320712 /nfs/dbraw/zinc/32/07/12/555320712.db2.gz PJICOLPPAVQFMU-JOCHJYFZSA-N 0 1 460.405 4.375 50 0 JIAAMN CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3C)n2)cc1 ZINC000013141658 555339050 /nfs/dbraw/zinc/33/90/50/555339050.db2.gz NDONXMXVIWXPCT-UHFFFAOYSA-N 0 1 487.651 4.104 50 0 JIAAMN COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000013141927 555340118 /nfs/dbraw/zinc/34/01/18/555340118.db2.gz HBVYTFMHRXDWNE-UHFFFAOYSA-N 0 1 462.524 4.298 50 0 JIAAMN CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nn1 ZINC000009650652 555362380 /nfs/dbraw/zinc/36/23/80/555362380.db2.gz YJMLELIDYZOEGZ-UHFFFAOYSA-N 0 1 472.375 4.045 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2cccs2)ccc1N1CCCC1 ZINC000009662604 555368754 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CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccc(F)c1F)CC2 ZINC000014531752 555819268 /nfs/dbraw/zinc/81/92/68/555819268.db2.gz BBDSNJAKXZFDNN-UHFFFAOYSA-N 0 1 467.560 4.387 50 0 JIAAMN Cc1cnc(C)c(N2CCN(C3CCN(c4ccc(NC(=O)C5CCCC5)cc4)CC3)CC2)n1 ZINC000011881674 555850341 /nfs/dbraw/zinc/85/03/41/555850341.db2.gz PLMJEHCMCHSTAU-UHFFFAOYSA-N 0 1 462.642 4.013 50 0 JIAAMN CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000011914083 555864698 /nfs/dbraw/zinc/86/46/98/555864698.db2.gz AAABDJCNMCHQPN-SANMLTNESA-N 0 1 479.577 4.452 50 0 JIAAMN O=C([C@@H]1CC12CCN(Cc1cccn1-c1ncccn1)CC2)N1CC=C(c2ccccc2)CC1 ZINC000011996372 555878463 /nfs/dbraw/zinc/87/84/63/555878463.db2.gz BYNJACOYSOMDDQ-VWLOTQADSA-N 0 1 453.590 4.185 50 0 JIAAMN COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)ccc3OC)c2)cc1 ZINC000015590945 555917464 /nfs/dbraw/zinc/91/74/64/555917464.db2.gz FTYIGCSCVGQABF-UHFFFAOYSA-N 0 1 460.939 4.088 50 0 JIAAMN COc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c(C)c1C 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488.510 4.475 50 0 JIAAMN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC[C@H](c1ccccc1)N(C)C ZINC000012998822 556191607 /nfs/dbraw/zinc/19/16/07/556191607.db2.gz WWEGBJQTJLSXTM-HXUWFJFHSA-N 0 1 458.484 4.110 50 0 JIAAMN O=C1NC(=O)[C@@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000025185224 556204374 /nfs/dbraw/zinc/20/43/74/556204374.db2.gz HLWNNPZQSWQNRO-AMGIVPHBSA-N 0 1 470.504 4.187 50 0 JIAAMN CCOC(=O)C1CCN([C@@H](c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000017296929 556252180 /nfs/dbraw/zinc/25/21/80/556252180.db2.gz MKTMQZOWNQAOOD-MHZLTWQESA-N 0 1 490.600 4.284 50 0 JIAAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 ZINC000026620225 556258144 /nfs/dbraw/zinc/25/81/44/556258144.db2.gz UEIXDULMQYLGDM-AREMUKBSSA-N 0 1 487.604 4.277 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 ZINC000027571094 556298557 /nfs/dbraw/zinc/29/85/57/556298557.db2.gz PVERPYPGUSAQLE-YAMZUNRSSA-N 0 1 481.681 4.306 50 0 JIAAMN Cn1c2cc(NS(=O)(=O)c3cccc(Cl)c3)c(Sc3ccccc3)cc2n(C)c1=O ZINC000028049158 556313956 /nfs/dbraw/zinc/31/39/56/556313956.db2.gz PRVLNXXJAFZDTK-UHFFFAOYSA-N 0 1 459.980 4.482 50 0 JIAAMN Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)n2)cc1C ZINC000028292796 556329190 /nfs/dbraw/zinc/32/91/90/556329190.db2.gz IQSCEVUHIHNWQP-NRFANRHFSA-N 0 1 450.608 4.258 50 0 JIAAMN CC[NH+]1CCN(c2ccc(NC(=O)CCn3c(=S)[n-]nc3-c3ccc(C)cc3)c(C)c2)CC1 ZINC000029375995 556351450 /nfs/dbraw/zinc/35/14/50/556351450.db2.gz BTPKMTOLYAODHL-UHFFFAOYSA-N 0 1 464.639 4.395 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)c1 ZINC000029885540 556359983 /nfs/dbraw/zinc/35/99/83/556359983.db2.gz NKTHGDGMFIBTNH-OXJNMPFZSA-N 0 1 454.548 4.485 50 0 JIAAMN O=C(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1)[C@@H]1CCCO1 ZINC000030531811 556366605 /nfs/dbraw/zinc/36/66/05/556366605.db2.gz MXSIBBOAXHQAKY-HNNXBMFYSA-N 0 1 459.749 4.021 50 0 JIAAMN Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCCN[C@@H]3CCS(=O)(=O)C3)c2c1C ZINC000032809990 556500183 /nfs/dbraw/zinc/50/01/83/556500183.db2.gz MELMAALIJNIDCH-MRXNPFEDSA-N 0 1 497.111 4.442 50 0 JIAAMN COC(=O)c1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000032948662 556564564 /nfs/dbraw/zinc/56/45/64/556564564.db2.gz IPSBVJRGLXJEKU-UHFFFAOYSA-N 0 1 498.611 4.331 50 0 JIAAMN Cc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1 ZINC000008671931 562949711 /nfs/dbraw/zinc/94/97/11/562949711.db2.gz QMSBNHQGBWJGQW-UHFFFAOYSA-N 0 1 452.002 4.085 50 0 JIAAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@@H](c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000008694613 569593322 /nfs/dbraw/zinc/59/33/22/569593322.db2.gz YNACSKIDWWWLQS-XZJVENGMSA-N 0 1 499.542 4.412 50 0 JIAAMN CCN1CCN(c2ccc(Cl)cc2NC(=O)Cc2csc(NC(=O)c3cccs3)n2)CC1 ZINC000008709503 569595486 /nfs/dbraw/zinc/59/54/86/569595486.db2.gz RQCIRLVZVMBMNG-UHFFFAOYSA-N 0 1 490.054 4.433 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000061999496 569609934 /nfs/dbraw/zinc/60/99/34/569609934.db2.gz GFPWAQIHWBGSEM-XSHKJCDBSA-N 0 1 493.563 4.018 50 0 biogenic JIAAMN Clc1cccc(N2CCN(CCNc3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)c1 ZINC000063494564 569615355 /nfs/dbraw/zinc/61/53/55/569615355.db2.gz XHMRDNIMNOKUOK-UHFFFAOYSA-N 0 1 484.995 4.227 50 0 JIAAMN Cc1cc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc(N2CCOCC2)n1 ZINC000064802153 569631823 /nfs/dbraw/zinc/63/18/23/569631823.db2.gz PWBGEWSKGQDVDE-UHFFFAOYSA-N 0 1 494.404 4.473 50 0 JIAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2noc(-c3ccccc3)n2)s1 ZINC000065063036 569656291 /nfs/dbraw/zinc/65/62/91/569656291.db2.gz PVMRQNOQWPVNHQ-UHFFFAOYSA-N 0 1 473.602 4.407 50 0 JIAAMN Cc1ccc(C(=O)N2CCc3n[nH]c(C(=O)N4CCC(Cc5ccccc5)CC4)c3C2)cc1C ZINC000034809829 569661421 /nfs/dbraw/zinc/66/14/21/569661421.db2.gz CJLMPGSIUOVPAM-UHFFFAOYSA-N 0 1 456.590 4.320 50 0 JIAAMN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cccc2c1CCCC2 ZINC000065097688 569661516 /nfs/dbraw/zinc/66/15/16/569661516.db2.gz VTGUEMJWLVZYMO-UHFFFAOYSA-N 0 1 472.592 4.022 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)NC1CCCCC1 ZINC000034831351 569664118 /nfs/dbraw/zinc/66/41/18/569664118.db2.gz DGNKRYVLNTYBKW-UHFFFAOYSA-N 0 1 452.647 4.187 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000065116516 569666279 /nfs/dbraw/zinc/66/62/79/569666279.db2.gz NIYRBJLJUPWBFC-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1ccc(Cl)cc1C ZINC000065116513 569666422 /nfs/dbraw/zinc/66/64/22/569666422.db2.gz QSXNPPMJYMPQIZ-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137486 569668392 /nfs/dbraw/zinc/66/83/92/569668392.db2.gz IDTMNFUBMFFTLU-UHFFFAOYSA-N 0 1 462.572 4.023 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(C)c3)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137533 569668414 /nfs/dbraw/zinc/66/84/14/569668414.db2.gz WVZCBOZOZZCBDE-UHFFFAOYSA-N 0 1 458.609 4.192 50 0 JIAAMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccn3)ccc2Br)c1 ZINC000065365941 569675411 /nfs/dbraw/zinc/67/54/11/569675411.db2.gz NAGNTKCIOYSUKM-UHFFFAOYSA-N 0 1 474.380 4.192 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(OC)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372950 569683497 /nfs/dbraw/zinc/68/34/97/569683497.db2.gz ITZPXIYNLYJDDF-UHFFFAOYSA-N 0 1 466.607 4.089 50 0 JIAAMN COc1ccc2c(c1)C(=Cc1ccc3c(C=Cc4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 ZINC000068250882 569691137 /nfs/dbraw/zinc/69/11/37/569691137.db2.gz GBUDRABUNBYJKG-WWAWLHJKSA-N 0 1 492.583 4.381 50 0 JIAAMN CCOc1cc(Br)c(CC(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1OCC ZINC000068766876 569692082 /nfs/dbraw/zinc/69/20/82/569692082.db2.gz AVXVGXGGKXGLRP-UHFFFAOYSA-N 0 1 490.442 4.175 50 0 JIAAMN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCCCC2)C(=O)NC(C)(C)C)o1 ZINC000035809417 569712378 /nfs/dbraw/zinc/71/23/78/569712378.db2.gz NGXCFDNBEJYSPA-UHFFFAOYSA-N 0 1 482.669 4.455 50 0 JIAAMN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n[nH]4)s3)CC2)c1 ZINC000085664677 569714802 /nfs/dbraw/zinc/71/48/02/569714802.db2.gz 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488.540 4.380 50 0 JIAAMN CCOC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc21)c1nc(C)cs1 ZINC000102161221 569810333 /nfs/dbraw/zinc/81/03/33/569810333.db2.gz YRPYLGSDDKULAM-CQSZACIVSA-N 0 1 455.483 4.422 50 0 JIAAMN CC[N@H+]1CCC[C@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051264 569815013 /nfs/dbraw/zinc/81/50/13/569815013.db2.gz FBVWDCMDDXQTLX-SFHVURJKSA-N 0 1 467.060 4.220 50 0 JIAAMN CC[N@@H+]1CCC[C@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051264 569815011 /nfs/dbraw/zinc/81/50/11/569815011.db2.gz FBVWDCMDDXQTLX-SFHVURJKSA-N 0 1 467.060 4.220 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)c1 ZINC000040160432 569822601 /nfs/dbraw/zinc/82/26/01/569822601.db2.gz DGILXRYPIVVUPC-HXUWFJFHSA-N 0 1 499.614 4.109 50 0 JIAAMN CCc1cccc(C)c1NS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450464 569828574 /nfs/dbraw/zinc/82/85/74/569828574.db2.gz ITUQMRWWFJMJEA-UHFFFAOYSA-N 0 1 463.397 4.420 50 0 JIAAMN CCOC(=O)C(C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 ZINC000103034947 569832248 /nfs/dbraw/zinc/83/22/48/569832248.db2.gz OXROTGGBGJCDRT-INIZCTEOSA-N 0 1 450.973 4.002 50 0 JIAAMN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[N@@H+](C)CC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103292868 569834278 /nfs/dbraw/zinc/83/42/78/569834278.db2.gz LWMPAJYQKGQEAR-XMMPIXPASA-N 0 1 482.650 4.112 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C ZINC000105004634 569849870 /nfs/dbraw/zinc/84/98/70/569849870.db2.gz QZRYXBNOHVKRHD-XUZZJYLKSA-N 0 1 492.657 4.138 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(C)cc2C)cc1Cl ZINC000051316568 569850652 /nfs/dbraw/zinc/85/06/52/569850652.db2.gz ODHVGLHWCCBOJU-UHFFFAOYSA-N 0 1 469.954 4.118 50 0 JIAAMN Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COCC(C)C)C2CC2)c1 ZINC000169679452 569869778 /nfs/dbraw/zinc/86/97/78/569869778.db2.gz IQXRCXMWGRDDHO-RCZVLFRGSA-N 0 1 486.678 4.059 50 0 JIAAMN 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ZINC000014992370 524825434 /nfs/dbraw/zinc/82/54/34/524825434.db2.gz MAXXLTAGECRHSO-UHFFFAOYSA-N 0 1 496.629 4.123 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 ZINC000016146767 524877978 /nfs/dbraw/zinc/87/79/78/524877978.db2.gz DYNKJBIXMSBUGG-UHFFFAOYSA-N 0 1 496.994 4.267 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c1 ZINC000008609939 524880845 /nfs/dbraw/zinc/88/08/45/524880845.db2.gz CVGXUOLQPUMAQK-UHFFFAOYSA-N 0 1 468.579 4.342 50 0 JIAAMN Cc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014953292 525584740 /nfs/dbraw/zinc/58/47/40/525584740.db2.gz RICQQFODQNPJDD-QHCPKHFHSA-N 0 1 496.590 4.092 50 0 JIAAMN Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1 ZINC000045941213 525669679 /nfs/dbraw/zinc/66/96/79/525669679.db2.gz FFNIQICDCCGDSI-UHFFFAOYSA-N 0 1 457.552 4.277 50 0 JIAAMN COc1cccc(CN(C[C@H](O)COc2ccccc2)C[C@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146859 525924884 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CCOc1ccc(-n2c3nc(SCC(=O)NCc4ccccc4)[nH]c(=O)c3sc2=S)cc1 ZINC000017315316 556257014 /nfs/dbraw/zinc/25/70/14/556257014.db2.gz IILMQLIUYUZOJO-UHFFFAOYSA-N 0 1 484.628 4.312 50 0 JIAAMN CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1 ZINC000017315625 556257801 /nfs/dbraw/zinc/25/78/01/556257801.db2.gz KKGNVRGNXIBVAT-UHFFFAOYSA-N 0 1 482.606 4.303 50 0 JIAAMN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 ZINC000013099871 556299552 /nfs/dbraw/zinc/29/95/52/556299552.db2.gz RNNNTUQYRAGSCD-DEOSSOPVSA-N 0 1 493.976 4.220 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)n1 ZINC000027583487 556300648 /nfs/dbraw/zinc/30/06/48/556300648.db2.gz KUTJNCRUFPCMPW-UHFFFAOYSA-N 0 1 477.546 4.418 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCCCC2)cc1 ZINC000027668482 556304001 /nfs/dbraw/zinc/30/40/01/556304001.db2.gz UHINFVVTMYHHNI-QHCPKHFHSA-N 0 1 455.986 4.432 50 0 JIAAMN CC(C)CN1C[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O ZINC000029955686 556360862 /nfs/dbraw/zinc/36/08/62/556360862.db2.gz VIIYRMITLYRNPG-UTKZUKDTSA-N 0 1 458.484 4.292 50 0 JIAAMN O=S(=O)(Nc1cc(Cl)ccc1N1CCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013135053 556365702 /nfs/dbraw/zinc/36/57/02/556365702.db2.gz VWVLTHPGNAVEFP-UHFFFAOYSA-N 0 1 498.070 4.306 50 0 JIAAMN CN(C)[C@H](CNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccs1 ZINC000032676046 556469490 /nfs/dbraw/zinc/46/94/90/556469490.db2.gz JWETVPZPPOOSRY-XMMPIXPASA-N 0 1 493.654 4.413 50 0 JIAAMN O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(Br)cc1Br ZINC000032707882 556472633 /nfs/dbraw/zinc/47/26/33/556472633.db2.gz VUWYBFQDAIOJQZ-UHFFFAOYSA-N 0 1 469.162 4.123 50 0 JIAAMN COc1ccc(-c2csc(NC(=O)c3cn[nH]c3-c3ccc4c(c3)OCCO4)n2)cc1OC ZINC000032879943 556520816 /nfs/dbraw/zinc/52/08/16/556520816.db2.gz SLYNAEPMMBGRDG-UHFFFAOYSA-N 0 1 464.503 4.241 50 0 JIAAMN COc1cccc(CNC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)[nH]2)c1 ZINC000032948657 556564557 /nfs/dbraw/zinc/56/45/57/556564557.db2.gz LMQNENDDFBOGEQ-UHFFFAOYSA-N 0 1 484.628 4.230 50 0 JIAAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000008695459 569593541 /nfs/dbraw/zinc/59/35/41/569593541.db2.gz PVNMVFRRIYFKFD-YWEHKCAJSA-N 0 1 482.540 4.056 50 0 JIAAMN CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000032962015 569602750 /nfs/dbraw/zinc/60/27/50/569602750.db2.gz JASWFKGAEKRGQH-UHFFFAOYSA-N 0 1 497.592 4.209 50 0 JIAAMN Cc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999516 569610065 /nfs/dbraw/zinc/61/00/65/569610065.db2.gz XBZFWBUPXLINMY-XSHKJCDBSA-N 0 1 477.564 4.318 50 0 biogenic JIAAMN O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1 ZINC000062625920 569613523 /nfs/dbraw/zinc/61/35/23/569613523.db2.gz QRAOAUUTTANXGH-UHFFFAOYSA-N 0 1 479.422 4.390 50 0 JIAAMN CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000064557954 569618431 /nfs/dbraw/zinc/61/84/31/569618431.db2.gz SBYDJQKNCKUONB-QFIPXVFZSA-N 0 1 477.538 4.367 50 0 JIAAMN CCCN1CCN(C(=O)c2ccc(-n3nc(C)c(-c4ccc(C)cc4)c3NC(C)=O)cc2)CC1 ZINC000033037198 569621381 /nfs/dbraw/zinc/62/13/81/569621381.db2.gz OOWXZTTXLFJHJP-UHFFFAOYSA-N 0 1 459.594 4.282 50 0 JIAAMN CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCC[C@@H](C[NH+]3CCCC3)C2)cc1 ZINC000064844177 569638402 /nfs/dbraw/zinc/63/84/02/569638402.db2.gz IBTWYCXDZDOTPT-IBGZPJMESA-N 0 1 486.638 4.016 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c1)NC(=O)CCC2=O ZINC000065020739 569648217 /nfs/dbraw/zinc/64/82/17/569648217.db2.gz VTDCESPIVKLHRF-UHFFFAOYSA-N 0 1 496.589 4.301 50 0 JIAAMN CCCC(=O)N1CCCN(C(=O)[C@@H](C)N2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000034830372 569663808 /nfs/dbraw/zinc/66/38/08/569663808.db2.gz LSWKODPASKEENZ-NLFFAJNJSA-N 0 1 453.652 4.254 50 0 JIAAMN CCN1CCN(c2c(CN(Cc3cccnc3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836390 569665333 /nfs/dbraw/zinc/66/53/33/569665333.db2.gz FHHQYSIERVQDRU-UHFFFAOYSA-N 0 1 450.606 4.267 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1ccc(Cl)cc1C ZINC000065116669 569666580 /nfs/dbraw/zinc/66/65/80/569666580.db2.gz DJUJIOMBKOBZJQ-UHFFFAOYSA-N 0 1 480.999 4.495 50 0 JIAAMN O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCN(C2CCCCC2)CC1 ZINC000067262870 569683184 /nfs/dbraw/zinc/68/31/84/569683184.db2.gz ZHDGUUMJBUWMRK-UHFFFAOYSA-N 0 1 450.974 4.073 50 0 JIAAMN CCc1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1 ZINC000035671552 569706257 /nfs/dbraw/zinc/70/62/57/569706257.db2.gz PTSDHGYUKRNMKZ-KRWDZBQOSA-N 0 1 454.621 4.292 50 0 JIAAMN COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C ZINC000085652131 569714068 /nfs/dbraw/zinc/71/40/68/569714068.db2.gz BVADIYJGEABRAX-UHFFFAOYSA-N 0 1 494.573 4.239 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1C ZINC000089651366 569719397 /nfs/dbraw/zinc/71/93/97/569719397.db2.gz VEUSMBLCRRPJHX-UHFFFAOYSA-N 0 1 484.958 4.398 50 0 JIAAMN COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113722 569732928 /nfs/dbraw/zinc/73/29/28/569732928.db2.gz ZFYYZUGRXZNJPU-MRXNPFEDSA-N 0 1 490.464 4.304 50 0 biogenic JIAAMN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc(OC)c1OC ZINC000096115844 569734816 /nfs/dbraw/zinc/73/48/16/569734816.db2.gz VFFKJRZUWBYCQG-INIZCTEOSA-N 0 1 490.464 4.338 50 0 biogenic JIAAMN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)n(C)c2c1 ZINC000096116370 569735200 /nfs/dbraw/zinc/73/52/00/569735200.db2.gz POTBJSSOGXDXCY-SFHVURJKSA-N 0 1 495.487 4.467 50 0 biogenic JIAAMN CCN1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4ccccn4)o3)n2)CC1 ZINC000036029927 569751214 /nfs/dbraw/zinc/75/12/14/569751214.db2.gz MHCCRNQVUIYFKD-UHFFFAOYSA-N 0 1 494.665 4.126 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000100150996 569754078 /nfs/dbraw/zinc/75/40/78/569754078.db2.gz FVFJFGYYZOBLJG-NRJIGUHDSA-N 0 1 487.559 4.379 50 0 JIAAMN CCOC[C@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316004 569761899 /nfs/dbraw/zinc/76/18/99/569761899.db2.gz VNMHTIHFESXRQI-JOCHJYFZSA-N 0 1 453.583 4.034 50 0 JIAAMN COCc1nc(-c2ccccc2)nc(N2CCN(CC(C)(C)O)CC2)c1Cc1cccc(C)c1 ZINC000036316559 569763308 /nfs/dbraw/zinc/76/33/08/569763308.db2.gz LYCUMCZWIVCBQV-UHFFFAOYSA-N 0 1 460.622 4.082 50 0 JIAAMN CCOc1cccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000100560626 569764624 /nfs/dbraw/zinc/76/46/24/569764624.db2.gz VAWQIGWHSURRRH-AREMUKBSSA-N 0 1 469.585 4.124 50 0 JIAAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]1c1ccco1 ZINC000100723766 569768000 /nfs/dbraw/zinc/76/80/00/569768000.db2.gz WNFAMPZKOSCDDN-UFYCRDLUSA-N 0 1 453.292 4.402 50 0 JIAAMN COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl ZINC000036576653 569776830 /nfs/dbraw/zinc/77/68/30/569776830.db2.gz HWWWGWBRSHKHCZ-CTNGQTDRSA-N 0 1 473.360 4.158 50 0 JIAAMN COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl ZINC000036576656 569776852 /nfs/dbraw/zinc/77/68/52/569776852.db2.gz HWWWGWBRSHKHCZ-TZIWHRDSSA-N 0 1 473.360 4.158 50 0 JIAAMN Cc1cccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CCN(C4CCCC4)CC3)CC2)c1 ZINC000037524980 569793395 /nfs/dbraw/zinc/79/33/95/569793395.db2.gz KHMVRPQRZIKTIB-UHFFFAOYSA-N 0 1 474.649 4.094 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343453 569793599 /nfs/dbraw/zinc/79/35/99/569793599.db2.gz UGKUDNJFAPISPO-FLFXDLLNSA-N 0 1 470.356 4.041 50 0 JIAAMN C[NH+](C)[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccco1 ZINC000039154884 569809285 /nfs/dbraw/zinc/80/92/85/569809285.db2.gz HVXJDLMFBBDIIB-CQSZACIVSA-N 0 1 488.418 4.481 50 0 JIAAMN CC[N@@H+]1CCC[C@@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051263 569814982 /nfs/dbraw/zinc/81/49/82/569814982.db2.gz FBVWDCMDDXQTLX-GOSISDBHSA-N 0 1 467.060 4.220 50 0 JIAAMN CC[N@H+]1CCC[C@@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051263 569814983 /nfs/dbraw/zinc/81/49/83/569814983.db2.gz FBVWDCMDDXQTLX-GOSISDBHSA-N 0 1 467.060 4.220 50 0 JIAAMN CCOC(=O)C[C@H](c1ccccc1)C1CCN([C@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139329 569817811 /nfs/dbraw/zinc/81/78/11/569817811.db2.gz QDFRYGPFYNDKHG-HYBUGGRVSA-N 0 1 452.595 4.149 50 0 JIAAMN COc1ccc(C2=NO[C@@H](CN(Cc3cccc(Cl)c3)C[C@H](O)COCC(C)C)C2)cc1 ZINC000104983730 569848338 /nfs/dbraw/zinc/84/83/38/569848338.db2.gz PIDGJQBVZXRASR-LADGPHEKSA-N 0 1 461.002 4.377 50 0 JIAAMN COc1cc(OC)c(C2=CCN(C[C@H](O)CO[C@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000247901072 570070928 /nfs/dbraw/zinc/07/09/28/570070928.db2.gz VXTSVLCIBCNHMM-URXFXBBRSA-N 0 1 453.579 4.257 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)C1 ZINC000248024838 570072830 /nfs/dbraw/zinc/07/28/30/570072830.db2.gz LASYVCZLLXUQJL-SFHVURJKSA-N 0 1 486.447 4.441 50 0 JIAAMN CC(C)n1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000248028639 570073037 /nfs/dbraw/zinc/07/30/37/570073037.db2.gz WVUGDFUNZXJIFI-OAQYLSRUSA-N 0 1 463.601 4.317 50 0 JIAAMN CC(C)c1ccccc1N1CCN(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4n3C)C2)CC1 ZINC000248097296 570074014 /nfs/dbraw/zinc/07/40/14/570074014.db2.gz YQHIRYWMWGPVHY-JOCHJYFZSA-N 0 1 459.638 4.258 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)C1 ZINC000248093049 570074021 /nfs/dbraw/zinc/07/40/21/570074021.db2.gz WJWZKVIZRNNVMB-LJQANCHMSA-N 0 1 485.554 4.153 50 0 JIAAMN Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248124116 570074600 /nfs/dbraw/zinc/07/46/00/570074600.db2.gz UAKKRJAFLXLMDG-HSZRJFAPSA-N 0 1 459.638 4.486 50 0 JIAAMN CCn1c(CN2CCC[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)nc2ccccc21 ZINC000249684636 570078616 /nfs/dbraw/zinc/07/86/16/570078616.db2.gz DVGREMZLVQSEMA-HSZRJFAPSA-N 0 1 459.638 4.234 50 0 JIAAMN 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COc1ccc(C(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 ZINC000027572000 556298551 /nfs/dbraw/zinc/29/85/51/556298551.db2.gz OHXVACDXEUPRAS-HSZRJFAPSA-N 0 1 487.600 4.260 50 0 JIAAMN NC(=O)COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000027664564 556303685 /nfs/dbraw/zinc/30/36/85/556303685.db2.gz PBOLCUZNKSXOHB-VWLOTQADSA-N 0 1 488.931 4.045 50 0 JIAAMN CCCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCO)cc1OCC ZINC000027749223 556305682 /nfs/dbraw/zinc/30/56/82/556305682.db2.gz SANHGKVKYQCWNZ-RUZDIDTESA-N 0 1 465.550 4.206 50 0 JIAAMN CC(=O)c1cccc(NC(=O)COc2cc(N3CCN(C)CC3)c3ccccc3c2Cl)c1 ZINC000030954757 556389720 /nfs/dbraw/zinc/38/97/20/556389720.db2.gz WSHNVWCMOZUMKG-UHFFFAOYSA-N 0 1 451.954 4.465 50 0 JIAAMN O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2ccccn2)nc2ccccc21 ZINC000031240633 556394942 /nfs/dbraw/zinc/39/49/42/556394942.db2.gz UBZXPZPKXCISOR-UHFFFAOYSA-N 0 1 451.574 4.239 50 0 JIAAMN O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000032894984 556525103 /nfs/dbraw/zinc/52/51/03/556525103.db2.gz QSVOMOROFADMSJ-NRFANRHFSA-N 0 1 478.430 4.084 50 0 JIAAMN CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O ZINC000006296669 562937216 /nfs/dbraw/zinc/93/72/16/562937216.db2.gz MUSHOEXNITYFFY-UHFFFAOYSA-N 0 1 485.606 4.014 50 0 JIAAMN COc1ccc(N2C(=O)c3ccccc3/C(=C\NC[C@@H](c3ccco3)N3CCCC3)C2=O)cc1OC ZINC000024075479 563020366 /nfs/dbraw/zinc/02/03/66/563020366.db2.gz KLTYFVLHAGCPAY-UCPLLFFYSA-N 0 1 487.556 4.251 50 0 JIAAMN CCOC(=O)c1c(NC(=O)C[C@@H](NC(=O)C(F)(F)F)c2ccc(OC)cc2)sc2c1CCC2 ZINC000008448130 569590816 /nfs/dbraw/zinc/59/08/16/569590816.db2.gz QACFZBKTCCSDAG-OAHLLOKOSA-N 0 1 484.496 4.171 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2)c1 ZINC000057222753 569594823 /nfs/dbraw/zinc/59/48/23/569594823.db2.gz DLQKLEZLMINQDU-UHFFFAOYSA-N 0 1 473.573 4.121 50 0 JIAAMN Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000057264474 569595165 /nfs/dbraw/zinc/59/51/65/569595165.db2.gz POXQXKOWDFZZBN-UHFFFAOYSA-N 0 1 487.579 4.095 50 0 JIAAMN C[C@@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000057383551 569599471 /nfs/dbraw/zinc/59/94/71/569599471.db2.gz FSEGYYKYWNXTQE-OAHLLOKOSA-N 0 1 456.340 4.261 50 0 JIAAMN C[C@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000057383548 569599549 /nfs/dbraw/zinc/59/95/49/569599549.db2.gz FSEGYYKYWNXTQE-HNNXBMFYSA-N 0 1 456.340 4.261 50 0 JIAAMN COC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000057415039 569600332 /nfs/dbraw/zinc/60/03/32/569600332.db2.gz PKKQBXZUQNMBDD-QHCPKHFHSA-N 0 1 453.970 4.076 50 0 JIAAMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000059487378 569605330 /nfs/dbraw/zinc/60/53/30/569605330.db2.gz FZIFLTRWNWZNKI-AVKZGCRPSA-N 0 1 463.537 4.010 50 0 biogenic JIAAMN CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Cn2c(CSC)nc3ccccc32)CC1 ZINC000060331347 569608856 /nfs/dbraw/zinc/60/88/56/569608856.db2.gz UMVSPKMQQVAOSH-SFHVURJKSA-N 0 1 469.630 4.058 50 0 JIAAMN CCOc1cc(C(=O)N[C@@H](C)c2cc(F)ccc2N2CCN(C)CC2)ccc1OCc1cccnc1 ZINC000062591988 569612662 /nfs/dbraw/zinc/61/26/62/569612662.db2.gz LWRMXZVQFFHSGJ-FQEVSTJZSA-N 0 1 492.595 4.441 50 0 JIAAMN COc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2C(=O)[O-])cc1 ZINC000064590267 569621364 /nfs/dbraw/zinc/62/13/64/569621364.db2.gz YHJHITPTPSFMPH-UHFFFAOYSA-N 0 1 463.509 4.107 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3OC)[nH]c2=O)cc1 ZINC000064591965 569622114 /nfs/dbraw/zinc/62/21/14/569622114.db2.gz LITZHPTWYLKSST-UHFFFAOYSA-N 0 1 487.603 4.097 50 0 JIAAMN CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(NC4CCCCC4)n3)CC2)cc1 ZINC000064814571 569632323 /nfs/dbraw/zinc/63/23/23/569632323.db2.gz QQAUWVCBMTZWLO-UHFFFAOYSA-N 0 1 487.670 4.219 50 0 JIAAMN CCn1c2c(C(=O)Nc3ccc(F)cc3Cl)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835957 569636465 /nfs/dbraw/zinc/63/64/65/569636465.db2.gz QVFGWCWCUVHKAT-UHFFFAOYSA-N 0 1 479.943 4.119 50 0 JIAAMN Cc1c2cc(C)c(C)c(S(=O)(=O)NCCN3CCC(C)CC3)c2oc1C(=O)N1CCCCCC1 ZINC000065011036 569647927 /nfs/dbraw/zinc/64/79/27/569647927.db2.gz JDPDBHMZOWUPTM-UHFFFAOYSA-N 0 1 489.682 4.384 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ncccc3C(=O)NCCC(C)C)cc2)c1 ZINC000065074570 569657179 /nfs/dbraw/zinc/65/71/79/569657179.db2.gz VFKXJPAOJSQFFN-UHFFFAOYSA-N 0 1 499.589 4.468 50 0 JIAAMN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000065097629 569661431 /nfs/dbraw/zinc/66/14/31/569661431.db2.gz XDIHHWSQDHLQNL-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000065329745 569674868 /nfs/dbraw/zinc/67/48/68/569674868.db2.gz CRPSLXSKWMBZAH-UHFFFAOYSA-N 0 1 471.001 4.249 50 0 JIAAMN CCN1CCN(c2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)ccn2)CC1 ZINC000065565235 569675930 /nfs/dbraw/zinc/67/59/30/569675930.db2.gz XPWBNXXBXUGFBR-UHFFFAOYSA-N 0 1 496.615 4.015 50 0 JIAAMN COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000035372603 569683095 /nfs/dbraw/zinc/68/30/95/569683095.db2.gz RTFCOEHAZNOBQS-UHFFFAOYSA-N 0 1 450.608 4.307 50 0 JIAAMN CCOc1ccc(-c2noc(CCC(=O)N[C@H](C)c3cc(F)ccc3N3CCN(CC)CC3)n2)cc1 ZINC000068822110 569692373 /nfs/dbraw/zinc/69/23/73/569692373.db2.gz ORMMSOHCRWTIDD-LJQANCHMSA-N 0 1 495.599 4.226 50 0 JIAAMN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1 ZINC000071287146 569696365 /nfs/dbraw/zinc/69/63/65/569696365.db2.gz IRSXUCAKJJESMM-UHFFFAOYSA-N 0 1 451.954 4.002 50 0 JIAAMN Cc1noc(C)c1COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)cc1 ZINC000072404069 569703778 /nfs/dbraw/zinc/70/37/78/569703778.db2.gz KBOOWCIASRRMOE-QGZVFWFLSA-N 0 1 470.493 4.154 50 0 JIAAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc(OC)c1O ZINC000096115444 569734448 /nfs/dbraw/zinc/73/44/48/569734448.db2.gz CTMOKCGVIRMDGP-OAHLLOKOSA-N 0 1 476.437 4.035 50 0 biogenic JIAAMN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)cc2c1 ZINC000096116398 569735324 /nfs/dbraw/zinc/73/53/24/569735324.db2.gz PCCKPGXWXHRKFN-QGZVFWFLSA-N 0 1 481.460 4.457 50 0 biogenic JIAAMN Cc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000035988863 569743662 /nfs/dbraw/zinc/74/36/62/569743662.db2.gz SXERWHSWCHHNNV-UHFFFAOYSA-N 0 1 467.573 4.297 50 0 JIAAMN CCN1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4cccnc4)o3)n2)CC1 ZINC000036029928 569751311 /nfs/dbraw/zinc/75/13/11/569751311.db2.gz UVAHJWMOPVDESO-UHFFFAOYSA-N 0 1 494.665 4.126 50 0 JIAAMN CCc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340832 569764002 /nfs/dbraw/zinc/76/40/02/569764002.db2.gz VWTGTJSHEQBIQD-DEOSSOPVSA-N 0 1 492.639 4.344 50 0 JIAAMN CN1CCN(c2nc3nn(-c4ccccc4Cl)c(N)c3c(-c3ccc(F)c(Cl)c3)n2)CC1 ZINC000037361629 569784147 /nfs/dbraw/zinc/78/41/47/569784147.db2.gz QMVFDJXCSAYUHH-UHFFFAOYSA-N 0 1 472.355 4.262 50 0 JIAAMN CC[C@@H]1CCCC[N@H+]1CCNC(=O)CCCCn1c(=O)c2[nH]c3ccc(OC)cc3c2[n-]c1=S ZINC000101497518 569800638 /nfs/dbraw/zinc/80/06/38/569800638.db2.gz WPDVZUKIOFSVJK-QGZVFWFLSA-N 0 1 485.654 4.100 50 0 JIAAMN COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)NCCC[N@H+]4CCCC[C@H]4C)c3=O)c2c1 ZINC000101497555 569800893 /nfs/dbraw/zinc/80/08/93/569800893.db2.gz WYQAOAMUHLVFOL-QGZVFWFLSA-N 0 1 485.654 4.100 50 0 JIAAMN Cc1ccc(-n2nc3c4cc(C(=O)Nc5ccc6c(c5)OCCO6)ccc4[nH]cc-3c2=O)cc1C ZINC000101827895 569805367 /nfs/dbraw/zinc/80/53/67/569805367.db2.gz PMDIAWVLDKIQNT-UHFFFAOYSA-N 0 1 466.497 4.459 50 0 JIAAMN COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NCCCC[N@H+]2CCC[C@H](C)C2)c1 ZINC000040112694 569816264 /nfs/dbraw/zinc/81/62/64/569816264.db2.gz JJIULWSZBTVOOY-SFHVURJKSA-N 0 1 494.057 4.391 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(OC)c1OC ZINC000102761534 569822311 /nfs/dbraw/zinc/82/23/11/569822311.db2.gz ANRGEERIOCQUEH-CQOQZXRMSA-N 0 1 494.931 4.417 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc3c(cc2Br)C[C@@H](C)N3C(C)=O)cc1Cl ZINC000040450697 569828978 /nfs/dbraw/zinc/82/89/78/569828978.db2.gz FBHHLKXHDAONGW-SNVBAGLBSA-N 0 1 473.776 4.209 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@@H](c3cccs3)N(C)C)C2=O)cc1 ZINC000103004558 569831564 /nfs/dbraw/zinc/83/15/64/569831564.db2.gz XBIFESQTUYCJCG-AEUZFIIDSA-N 0 1 489.597 4.345 50 0 JIAAMN CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103013293 569831751 /nfs/dbraw/zinc/83/17/51/569831751.db2.gz JEXSZTVPKBXZFV-OWLPFRGLSA-N 0 1 497.570 4.392 50 0 JIAAMN CCCN(Cc1cc(OC)c(OC)c(OC)c1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1 ZINC000046032400 569843014 /nfs/dbraw/zinc/84/30/14/569843014.db2.gz KTAULUSYBKCMLM-UHFFFAOYSA-N 0 1 480.590 4.256 50 0 JIAAMN COc1cccc(CN(C[C@H](O)COCC(C)C)C[C@H]2CC(c3ccc(Cl)cc3)=NO2)c1 ZINC000104982685 569847915 /nfs/dbraw/zinc/84/79/15/569847915.db2.gz YQSBJWPSPTVLDH-LADGPHEKSA-N 0 1 461.002 4.377 50 0 JIAAMN COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCCC[C@@H]2C)c(OC)c1 ZINC000105009663 569850683 /nfs/dbraw/zinc/85/06/83/569850683.db2.gz XCEFPTRFJDLEIP-FDDCHVKYSA-N 0 1 451.567 4.265 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC ZINC000169679247 569869660 /nfs/dbraw/zinc/86/96/60/569869660.db2.gz RKMWNKUKYOJVFN-ZJSXRUAMSA-N 0 1 474.667 4.096 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680384 569870507 /nfs/dbraw/zinc/87/05/07/569870507.db2.gz QRGZBJLSJXOBHE-RCZVLFRGSA-N 0 1 488.694 4.307 50 0 JIAAMN COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(OC)c(O)c5)oc-4c32)cc1 ZINC000217792325 569881566 /nfs/dbraw/zinc/88/15/66/569881566.db2.gz ICXZYTIWQXBMPN-INIZCTEOSA-N 0 1 488.448 4.107 50 0 biogenic JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(Cl)cc3)C[C@H]1[C@@H](C(=O)NCCC(C)C)C2 ZINC000230138065 570045925 /nfs/dbraw/zinc/04/59/25/570045925.db2.gz IJDNGSDGRNZCKZ-ZCYQVOJMSA-N 0 1 456.030 4.374 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000245238194 570057505 /nfs/dbraw/zinc/05/75/05/570057505.db2.gz FVFJFGYYZOBLJG-YWCAZYDISA-N 0 1 487.559 4.379 50 0 JIAAMN CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C ZINC000245325630 570064506 /nfs/dbraw/zinc/06/45/06/570064506.db2.gz BNTHIQDVVCNFLR-DENIHFKCSA-N 0 1 481.058 4.014 50 0 JIAAMN COC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)CC1CC1 ZINC000245326135 570064680 /nfs/dbraw/zinc/06/46/80/570064680.db2.gz DIYPUTZVJLJPAR-RCZVLFRGSA-N 0 1 486.678 4.096 50 0 JIAAMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000248113828 570074245 /nfs/dbraw/zinc/07/42/45/570074245.db2.gz UDZJUEYWVZNLJR-HYBUGGRVSA-N 0 1 453.652 4.109 50 0 JIAAMN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)c1 ZINC000248139736 570075275 /nfs/dbraw/zinc/07/52/75/570075275.db2.gz BLENMZQNJMHXLZ-JOCHJYFZSA-N 0 1 475.637 4.187 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248339445 570078068 /nfs/dbraw/zinc/07/80/68/570078068.db2.gz SWIKMMFFIIJRSK-RAZUEPIFSA-N 0 1 470.356 4.041 50 0 JIAAMN 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194311697 /nfs/dbraw/zinc/31/16/97/194311697.db2.gz JVNZGOJOUOVXMZ-UHFFFAOYSA-N 0 1 469.375 4.315 50 0 JIAAMN C[NH+](C)[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccco1 ZINC000003414144 194316621 /nfs/dbraw/zinc/31/66/21/194316621.db2.gz HVXJDLMFBBDIIB-AWEZNQCLSA-N 0 1 488.418 4.481 50 0 JIAAMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)CC1 ZINC000004058058 194373493 /nfs/dbraw/zinc/37/34/93/194373493.db2.gz FOBGDVXPHFMEST-UHFFFAOYSA-N 0 1 473.964 4.043 50 0 JIAAMN Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(Br)c2)N(CCO)C3=O)cc1Cl ZINC000009243027 194627820 /nfs/dbraw/zinc/62/78/20/194627820.db2.gz HVSSGDVIZUJXRP-IBGZPJMESA-N 0 1 462.731 4.044 50 0 JIAAMN CCCCCOc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCCO)cc1OC ZINC000009409191 194753301 /nfs/dbraw/zinc/75/33/01/194753301.db2.gz SNAWCWDHKHDGIT-RUZDIDTESA-N 0 1 465.550 4.288 50 0 JIAAMN CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(CC)CC2)cc1Br ZINC000009908004 195018664 /nfs/dbraw/zinc/01/86/64/195018664.db2.gz 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CCn1c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023989353 556112830 /nfs/dbraw/zinc/11/28/30/556112830.db2.gz UAOLDOHQWYJLSP-KRWDZBQOSA-N 0 1 483.663 4.296 50 0 JIAAMN O=C(CCN1CCC(NS(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 ZINC000025051026 556174552 /nfs/dbraw/zinc/17/45/52/556174552.db2.gz MYQRNCDXQIYXJN-UHFFFAOYSA-N 0 1 479.602 4.250 50 0 JIAAMN COC(=O)c1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1 ZINC000016942444 556181340 /nfs/dbraw/zinc/18/13/40/556181340.db2.gz VWEZUGWXUJUATO-UHFFFAOYSA-N 0 1 484.584 4.022 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c(OC)c1 ZINC000016944797 556182608 /nfs/dbraw/zinc/18/26/08/556182608.db2.gz DQVBHDVIBOORBT-UHFFFAOYSA-N 0 1 452.532 4.098 50 0 JIAAMN O=C1NC(=O)[C@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000025185204 556204422 /nfs/dbraw/zinc/20/44/22/556204422.db2.gz HLWNNPZQSWQNRO-WXVAWEFUSA-N 0 1 470.504 4.187 50 0 JIAAMN Cc1cccc(N2C(=O)c3ccccc3C(=CNc3ccccc3-c3n[nH]c(=S)[nH]c3=O)C2=O)n1 ZINC000018010642 556276104 /nfs/dbraw/zinc/27/61/04/556276104.db2.gz XQXKZOLPDGSRDO-QGOAFFKASA-N 0 1 482.525 4.250 50 0 JIAAMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1 ZINC000018066799 556282623 /nfs/dbraw/zinc/28/26/23/556282623.db2.gz PRWXEYGDKMBACY-UHFFFAOYSA-N 0 1 490.770 4.256 50 0 JIAAMN C[NH+](C)C1(CNC(=O)Cc2ccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CCCCC1 ZINC000013108537 556305831 /nfs/dbraw/zinc/30/58/31/556305831.db2.gz JFHSNBPLOQAUIA-UHFFFAOYSA-N 0 1 497.583 4.429 50 0 JIAAMN CCCCSc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)n(C)c(=O)n2C ZINC000028049261 556314336 /nfs/dbraw/zinc/31/43/36/556314336.db2.gz CRMAPZKRKKFVBE-UHFFFAOYSA-N 0 1 484.441 4.333 50 0 JIAAMN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000032087725 556414293 /nfs/dbraw/zinc/41/42/93/556414293.db2.gz HMXLMFGAVMXQAJ-ZMTJCJBESA-N 0 1 454.368 4.387 50 0 JIAAMN Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCCN4CCc5ccccc5C4)cc3)n2)cc1 ZINC000032579070 556446161 /nfs/dbraw/zinc/44/61/61/556446161.db2.gz OXBJIDRGMGOABG-UHFFFAOYSA-N 0 1 468.557 4.265 50 0 JIAAMN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3cccc(F)c3)CC2)c(C)c1 ZINC000032961999 569602703 /nfs/dbraw/zinc/60/27/03/569602703.db2.gz MSTQGBAOPNXWJA-UHFFFAOYSA-N 0 1 497.592 4.264 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000059487380 569605389 /nfs/dbraw/zinc/60/53/89/569605389.db2.gz ZENSQUXNPDFMBE-LPKQAODOSA-N 0 1 493.563 4.018 50 0 biogenic JIAAMN Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061997764 569609946 /nfs/dbraw/zinc/60/99/46/569609946.db2.gz REPRGRJYMMLSNR-LJUDXYAASA-N 0 1 469.566 4.071 50 0 biogenic JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999342 569610039 /nfs/dbraw/zinc/61/00/39/569610039.db2.gz OZCCPRUAIQWUJS-BAAZAXTHSA-N 0 1 477.564 4.318 50 0 biogenic JIAAMN COc1ccccc1C[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000062566729 569611199 /nfs/dbraw/zinc/61/11/99/569611199.db2.gz FAAYQFIEOGVNKX-UHFFFAOYSA-N 0 1 497.592 4.030 50 0 JIAAMN C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CCN(C)CC1 ZINC000062588327 569612227 /nfs/dbraw/zinc/61/22/27/569612227.db2.gz VHENCGQXGJGONX-SFHVURJKSA-N 0 1 480.609 4.060 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2C(=O)[O-])c1 ZINC000063620105 569615675 /nfs/dbraw/zinc/61/56/75/569615675.db2.gz FCBVQKLOFDEQSQ-UHFFFAOYSA-N 0 1 497.592 4.264 50 0 JIAAMN CCc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000064557953 569618466 /nfs/dbraw/zinc/61/84/66/569618466.db2.gz SBYDJQKNCKUONB-JOCHJYFZSA-N 0 1 477.538 4.367 50 0 JIAAMN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 ZINC000064580870 569620665 /nfs/dbraw/zinc/62/06/65/569620665.db2.gz ASBGTRRPPZJNTD-UHFFFAOYSA-N 0 1 497.598 4.006 50 0 JIAAMN O=C([O-])c1cc(N2CC[NH+](Cc3ccccc3F)CC2)ccc1NC(=O)c1ccc(F)cc1 ZINC000064589489 569620946 /nfs/dbraw/zinc/62/09/46/569620946.db2.gz IUUCEAHVLUVRHT-UHFFFAOYSA-N 0 1 451.473 4.238 50 0 JIAAMN COc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1C(=O)[O-] ZINC000064590213 569621336 /nfs/dbraw/zinc/62/13/36/569621336.db2.gz UQZAUQDGSVUCDF-UHFFFAOYSA-N 0 1 463.509 4.107 50 0 JIAAMN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(Cl)cc2C)n(C)c(=O)n3C)cc1 ZINC000064591931 569622174 /nfs/dbraw/zinc/62/21/74/569622174.db2.gz QEPNAUPIGHJYER-UHFFFAOYSA-N 0 1 487.965 4.441 50 0 JIAAMN CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c2=O)cc1 ZINC000064592081 569622245 /nfs/dbraw/zinc/62/22/45/569622245.db2.gz IIGBQNGLKNZZRF-UHFFFAOYSA-N 0 1 487.603 4.268 50 0 JIAAMN Cc1cc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)nc(NC2CCCCC2)n1 ZINC000064814586 569632245 /nfs/dbraw/zinc/63/22/45/569632245.db2.gz ZYMSMKBNAQGSCW-UHFFFAOYSA-N 0 1 491.661 4.292 50 0 JIAAMN COc1cc(NS(=O)(=O)c2c(C)sc(C)c2-c2onc(C)c2C)cc(OC)c1OC ZINC000064845783 569638513 /nfs/dbraw/zinc/63/85/13/569638513.db2.gz IYZPKHGVOJVTEG-UHFFFAOYSA-N 0 1 452.554 4.463 50 0 JIAAMN CC(C)(C)CC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830469 569663838 /nfs/dbraw/zinc/66/38/38/569663838.db2.gz WGPOAMYNLUDCCW-RUZDIDTESA-N 0 1 471.642 4.332 50 0 JIAAMN Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000034830384 569663856 /nfs/dbraw/zinc/66/38/56/569663856.db2.gz UDZJUEYWVZNLJR-GBXCKJPGSA-N 0 1 453.652 4.109 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)C(=O)CCC3CCCC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831837 569664324 /nfs/dbraw/zinc/66/43/24/569664324.db2.gz XBAAHXKAVIEYJY-UHFFFAOYSA-N 0 1 499.675 4.407 50 0 JIAAMN CCN1CCN(c2c(CN(C(=O)COc3ccccc3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835601 569665100 /nfs/dbraw/zinc/66/51/00/569665100.db2.gz XZRXFJBFZQYEAK-UHFFFAOYSA-N 0 1 491.611 4.032 50 0 JIAAMN CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)c1 ZINC000065115339 569665421 /nfs/dbraw/zinc/66/54/21/569665421.db2.gz VOCTXXJPNWZQAV-UHFFFAOYSA-N 0 1 473.551 4.052 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000065116673 569666533 /nfs/dbraw/zinc/66/65/33/569666533.db2.gz GVZNRHMERPGZIA-UHFFFAOYSA-N 0 1 480.999 4.495 50 0 JIAAMN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)sc1C ZINC000065116592 569666599 /nfs/dbraw/zinc/66/65/99/569666599.db2.gz UMRYMUHHXZOHCV-UHFFFAOYSA-N 0 1 460.581 4.014 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cccnc2N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000067244844 569681908 /nfs/dbraw/zinc/68/19/08/569681908.db2.gz TZQRPOREYXLGNQ-UHFFFAOYSA-N 0 1 466.607 4.225 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372732 569683278 /nfs/dbraw/zinc/68/32/78/569683278.db2.gz UYCMMSONNRFVGE-UHFFFAOYSA-N 0 1 472.561 4.359 50 0 JIAAMN CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccc(Cl)cc1)=N2 ZINC000035373013 569683485 /nfs/dbraw/zinc/68/34/85/569683485.db2.gz WQFAORZBMLQLLW-UHFFFAOYSA-N 0 1 470.982 4.064 50 0 JIAAMN Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)n[nH]4)s3)CC2)c1C ZINC000085664675 569714866 /nfs/dbraw/zinc/71/48/66/569714866.db2.gz FOQRXRLVNSDNIX-UHFFFAOYSA-N 0 1 470.542 4.285 50 0 JIAAMN Cc1ccccc1Cc1c(C)nc(-c2ccccc2)nc1N1CCN(C[C@@H](O)COC(C)C)CC1 ZINC000036340143 569763546 /nfs/dbraw/zinc/76/35/46/569763546.db2.gz RZHITKZYAFMXBR-AREMUKBSSA-N 0 1 474.649 4.259 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)COCC(C)C)CC2)c1Cc1ccccc1 ZINC000036340456 569763929 /nfs/dbraw/zinc/76/39/29/569763929.db2.gz KJXALXQHGQOCGI-SANMLTNESA-N 0 1 474.649 4.198 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 ZINC000036755326 569780588 /nfs/dbraw/zinc/78/05/88/569780588.db2.gz KEMPQGDIJDOCST-AUYSQXBVSA-N 0 1 479.665 4.156 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000101087623 569781992 /nfs/dbraw/zinc/78/19/92/569781992.db2.gz YNRQTQJLUDNUCN-ZLNRFVROSA-N 0 1 464.905 4.408 50 0 JIAAMN O=C(Nc1ccccc1)NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1 ZINC000037277492 569782288 /nfs/dbraw/zinc/78/22/88/569782288.db2.gz ZOBFCUHLKBVTDR-UHFFFAOYSA-N 0 1 475.637 4.178 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102736382 569818748 /nfs/dbraw/zinc/81/87/48/569818748.db2.gz YNRQTQJLUDNUCN-DNVJHFABSA-N 0 1 464.905 4.408 50 0 JIAAMN CCN1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC4CC4)cc3)n2)CC1 ZINC000040400269 569827300 /nfs/dbraw/zinc/82/73/00/569827300.db2.gz QIOGITNDTIDAHV-UHFFFAOYSA-N 0 1 479.572 4.069 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cc(F)ccc2Cl)cc1Cl ZINC000051316616 569851173 /nfs/dbraw/zinc/85/11/73/569851173.db2.gz GSAMGDIOZAXAJO-UHFFFAOYSA-N 0 1 494.335 4.294 50 0 JIAAMN O=C(NCc1ccncc1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000106606237 569854349 /nfs/dbraw/zinc/85/43/49/569854349.db2.gz LSNMGCOHUAYBRJ-ILBGXUMGSA-N 0 1 498.524 4.419 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4cccc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000229663481 570041011 /nfs/dbraw/zinc/04/10/11/570041011.db2.gz GFPWAQIHWBGSEM-PPSLNNBKSA-N 0 1 493.563 4.018 50 0 JIAAMN CCC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245279899 570061674 /nfs/dbraw/zinc/06/16/74/570061674.db2.gz JLIPPFYTAUXHIZ-XUZZJYLKSA-N 0 1 474.667 4.061 50 0 JIAAMN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280845 570062080 /nfs/dbraw/zinc/06/20/80/570062080.db2.gz UOOAVECXJGMSEM-ISKFKSNPSA-N 0 1 483.584 4.397 50 0 JIAAMN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@@H]1CCCO1 ZINC000245330382 570066834 /nfs/dbraw/zinc/06/68/34/570066834.db2.gz XXRCPFYLRVCLPP-MZYLBHOOSA-N 0 1 457.615 4.099 50 0 JIAAMN CCc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3nc4ccccc4n3CC)C2)CC1 ZINC000249694999 570078732 /nfs/dbraw/zinc/07/87/32/570078732.db2.gz QCQOBWFDRIIOGH-QHCPKHFHSA-N 0 1 459.638 4.179 50 0 JIAAMN Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CCN(C4CCCCC4)CC2)C3)c1C ZINC000299758895 570174526 /nfs/dbraw/zinc/17/45/26/570174526.db2.gz LLIPBVLPMOELIG-LJQANCHMSA-N 0 1 494.661 4.234 50 0 JIAAMN CCSc1nnc2c(n1)O[C@H](C(=O)c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 ZINC000001118735 194031908 /nfs/dbraw/zinc/03/19/08/194031908.db2.gz AXZBUDAOFNUKID-LJQANCHMSA-N 0 1 473.352 4.435 50 0 JIAAMN COC(=O)C1C(C)=NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 ZINC000001155517 194052707 /nfs/dbraw/zinc/05/27/07/194052707.db2.gz JNOUHXKPQIBVOR-NRFANRHFSA-N 0 1 452.898 4.002 50 0 JIAAMN CCOC(=O)C1=C(CNc2ccc(OC(F)(F)F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000001424170 194118536 /nfs/dbraw/zinc/11/85/36/194118536.db2.gz GXZQZWBDANBQPG-FQEVSTJZSA-N 0 1 463.456 4.485 50 0 JIAAMN CCCCOc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000004522055 194391468 /nfs/dbraw/zinc/39/14/68/194391468.db2.gz DWBOCGZASWMMPF-AUWJEWJLSA-N 0 1 452.536 4.108 50 0 JIAAMN COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)n2)cc1OC ZINC000009883631 195011909 /nfs/dbraw/zinc/01/19/09/195011909.db2.gz CVPDGGCFYZMNPY-UHFFFAOYSA-N 0 1 453.549 4.343 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000012605459 195050975 /nfs/dbraw/zinc/05/09/75/195050975.db2.gz QVFYVOADRKFDFX-UHFFFAOYSA-N 0 1 464.540 4.053 50 0 JIAAMN Cc1occc1-c1nnc(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)n1-c1ccccc1 ZINC000012642207 195071911 /nfs/dbraw/zinc/07/19/11/195071911.db2.gz IVXFGCVQDHHFAS-NRFANRHFSA-N 0 1 473.602 4.319 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[NH+]1CCCC1 ZINC000012630868 195062946 /nfs/dbraw/zinc/06/29/46/195062946.db2.gz UVDCBLIMHPEFBZ-XMMPIXPASA-N 0 1 479.602 4.063 50 0 JIAAMN COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1 ZINC000012756674 195108837 /nfs/dbraw/zinc/10/88/37/195108837.db2.gz KNXPZRYYWINKFQ-XZOQPEGZSA-N 0 1 458.002 4.056 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 ZINC000012769453 195116389 /nfs/dbraw/zinc/11/63/89/195116389.db2.gz JYSOTSZHYCITSS-DNQXCXABSA-N 0 1 477.630 4.051 50 0 JIAAMN Cc1ccc(S(=O)(=O)n2cc(CCCN3CCn4cccc4[C@H]3C)c(C(F)(F)F)n2)cc1 ZINC000012775364 195120288 /nfs/dbraw/zinc/12/02/88/195120288.db2.gz FKYLURSBFCXXSB-QGZVFWFLSA-N 0 1 466.529 4.258 50 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CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC ZINC000079112551 569706988 /nfs/dbraw/zinc/70/69/88/569706988.db2.gz LHAGLOVFEWBLOU-OAQYLSRUSA-N 0 1 474.399 4.486 50 0 JIAAMN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2Cc2cccs2)C(=O)N1Cc1ccc(F)cc1 ZINC000035829437 569712863 /nfs/dbraw/zinc/71/28/63/569712863.db2.gz PILNOMACAAKGIA-HMAPJEAMSA-N 0 1 474.517 4.462 50 0 JIAAMN O=S(=O)(c1ccc(-c2cc(C(F)(F)F)n[nH]2)s1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000085664671 569714800 /nfs/dbraw/zinc/71/48/00/569714800.db2.gz CARIOSZAKSQQCX-UHFFFAOYSA-N 0 1 476.933 4.321 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2cc3c(c(OC)c2)OCO3)cc1 ZINC000085876661 569715942 /nfs/dbraw/zinc/71/59/42/569715942.db2.gz QCBIFBDKHRVSIZ-MRXNPFEDSA-N 0 1 488.448 4.353 50 0 biogenic JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc3c(c2)OCCO3)cc1 ZINC000085878251 569716161 /nfs/dbraw/zinc/71/61/61/569716161.db2.gz LBLVPNZBQHJRGF-KRWDZBQOSA-N 0 1 472.449 4.386 50 0 biogenic JIAAMN COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1NC(C)=O ZINC000089635098 569719297 /nfs/dbraw/zinc/71/92/97/569719297.db2.gz XUPROSVQESXMFD-UHFFFAOYSA-N 0 1 453.520 4.015 50 0 JIAAMN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000095100959 569721744 /nfs/dbraw/zinc/72/17/44/569721744.db2.gz IHMYPKRKEWWHOR-DEOSSOPVSA-N 0 1 467.997 4.466 50 0 JIAAMN O=c1[nH]c2ccccc2nc1-c1ccc(Br)cc1NS(=O)(=O)c1ccccc1 ZINC000095946136 569730909 /nfs/dbraw/zinc/73/09/09/569730909.db2.gz KXPYJRHJXDQKCJ-UHFFFAOYSA-N 0 1 456.321 4.153 50 0 JIAAMN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)[nH]c2c1 ZINC000096115534 569734442 /nfs/dbraw/zinc/73/44/42/569734442.db2.gz UKIKGGCPRGWISI-KRWDZBQOSA-N 0 1 481.460 4.457 50 0 biogenic JIAAMN O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000096562013 569741130 /nfs/dbraw/zinc/74/11/30/569741130.db2.gz STRJQOXQCHMZJQ-DEOSSOPVSA-N 0 1 459.977 4.379 50 0 JIAAMN CCOc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000036344003 569766747 /nfs/dbraw/zinc/76/67/47/569766747.db2.gz QRAPNTUNWKBGCU-XMMPIXPASA-N 0 1 455.002 4.054 50 0 JIAAMN COc1ccc(C2=NN(C(=O)CN3CCCC[C@H]3C)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345303 569767868 /nfs/dbraw/zinc/76/78/68/569767868.db2.gz PSYVTTRWVBQWEP-GCJKJVERSA-N 0 1 451.567 4.265 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 ZINC000100799445 569770457 /nfs/dbraw/zinc/77/04/57/569770457.db2.gz KQPPGDLDKQTQST-GVAUOCQISA-N 0 1 458.514 4.372 50 0 JIAAMN COc1cc(C(=O)N(c2ccc(C)cc2)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000101139830 569784259 /nfs/dbraw/zinc/78/42/59/569784259.db2.gz LIHOKDHUFCSMIY-JOCHJYFZSA-N 0 1 488.540 4.308 50 0 JIAAMN COc1cc(C(=O)N(c2ccc(C)cc2)C2CC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC ZINC000101139830 569784260 /nfs/dbraw/zinc/78/42/60/569784260.db2.gz LIHOKDHUFCSMIY-JOCHJYFZSA-N 0 1 488.540 4.308 50 0 JIAAMN O=c1occ(CN2CCN(c3ccccc3)CC2)c([O-])c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000101373659 569795117 /nfs/dbraw/zinc/79/51/17/569795117.db2.gz NGTFGSHEKFBEEL-UHFFFAOYSA-N 0 1 473.617 4.122 50 0 JIAAMN CCOC(=O)C(C(=O)CSc1nc(C(F)(F)F)nc2ccccc21)c1nc(C)cs1 ZINC000102161224 569810311 /nfs/dbraw/zinc/81/03/11/569810311.db2.gz YRPYLGSDDKULAM-AWEZNQCLSA-N 0 1 455.483 4.422 50 0 JIAAMN COc1ccc(OC)c([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000102724633 569817594 /nfs/dbraw/zinc/81/75/94/569817594.db2.gz ZWXHENJJFBRMMR-DNVJHFABSA-N 0 1 464.905 4.408 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)ccc1O ZINC000137514856 569865006 /nfs/dbraw/zinc/86/50/06/569865006.db2.gz HGXSYGKIRWSKDW-YTFSRNRJSA-N 0 1 464.905 4.414 50 0 JIAAMN CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000169679009 569869390 /nfs/dbraw/zinc/86/93/90/569869390.db2.gz TUKSJYNWNQFHFY-URXFXBBRSA-N 0 1 496.627 4.406 50 0 JIAAMN CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@@H](O)CN1CCOCC1 ZINC000169679007 569869452 /nfs/dbraw/zinc/86/94/52/569869452.db2.gz TUKSJYNWNQFHFY-QPPBQGQZSA-N 0 1 496.627 4.406 50 0 JIAAMN COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681765 569870817 /nfs/dbraw/zinc/87/08/17/569870817.db2.gz UIZAPOUNWAUTMS-IAPPQJPRSA-N 0 1 473.592 4.056 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCc1cccs1)C2 ZINC000230138129 570045828 /nfs/dbraw/zinc/04/58/28/570045828.db2.gz UBYONQYODIYKGW-AHWVRZQESA-N 0 1 479.621 4.118 50 0 JIAAMN Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]1c1ccco1 ZINC000239432807 570052125 /nfs/dbraw/zinc/05/21/25/570052125.db2.gz WNFAMPZKOSCDDN-AQNXPRMDSA-N 0 1 453.292 4.402 50 0 JIAAMN CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000245280389 570061906 /nfs/dbraw/zinc/06/19/06/570061906.db2.gz OTYXDKPKHYRVPC-WIOPSUGQSA-N 0 1 495.620 4.266 50 0 JIAAMN CCCc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)CC2)cc1 ZINC000248093092 570073931 /nfs/dbraw/zinc/07/39/31/570073931.db2.gz WLCJGSLJAITWHK-QHCPKHFHSA-N 0 1 459.638 4.087 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 ZINC000252693090 570094434 /nfs/dbraw/zinc/09/44/34/570094434.db2.gz AQMMEIYJVYEMNA-POGPOUSASA-N 0 1 459.030 4.055 50 0 JIAAMN C[C@@H]1CCC[C@@H](NC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccccc4F)cc3c2=O)[C@H]1C ZINC000253530785 570102978 /nfs/dbraw/zinc/10/29/78/570102978.db2.gz NULDWJDISQXNFP-QEEYODRMSA-N 0 1 471.554 4.435 50 0 JIAAMN Cc1cccc(Cn2nc(CNCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1 ZINC000261492616 570170107 /nfs/dbraw/zinc/17/01/07/570170107.db2.gz TWCBMLJSDMBZSO-UHFFFAOYSA-N 0 1 482.617 4.159 50 0 JIAAMN COC(=O)C[C@H](c1ccccc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263584884 570170652 /nfs/dbraw/zinc/17/06/52/570170652.db2.gz BUDKKUIGCPGGPJ-DNOBIOAJSA-N 0 1 493.512 4.033 50 0 JIAAMN COC(=O)C[C@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263587872 570172286 /nfs/dbraw/zinc/17/22/86/570172286.db2.gz MCVKXNSBPPMUAG-WGDIFIGCSA-N 0 1 481.476 4.163 50 0 JIAAMN COc1cccc(-n2c(SC)nnc2C2CCN(Cc3cc4c(c(OC)c3)OCO4)CC2)c1 ZINC000299759592 570174515 /nfs/dbraw/zinc/17/45/15/570174515.db2.gz NJWMHOXNXMRPQF-UHFFFAOYSA-N 0 1 468.579 4.115 50 0 JIAAMN O=C([O-])c1ccc(-c2csc3ccccc32)nc1N1CCC([N@H+]2CCC[C@H](CO)C2)CC1 ZINC000299801669 570177523 /nfs/dbraw/zinc/17/75/23/570177523.db2.gz ZUTQLCZNDNROOM-KRWDZBQOSA-N 0 1 451.592 4.335 50 0 JIAAMN CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000001108457 194026497 /nfs/dbraw/zinc/02/64/97/194026497.db2.gz FUIYBEYHMGOILL-UHFFFAOYSA-N 0 1 475.526 4.465 50 0 JIAAMN CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CN1CCCC[C@H]1C ZINC000001445828 194122597 /nfs/dbraw/zinc/12/25/97/194122597.db2.gz FDTBBRMHFHHBMK-CYBMUJFWSA-N 0 1 451.361 4.417 50 0 JIAAMN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@H](Sc2nc(-c3ccccc3)n[nH]2)C1=O ZINC000008672343 194474403 /nfs/dbraw/zinc/47/44/03/194474403.db2.gz NOKIPECZFDXWDV-IBGZPJMESA-N 0 1 450.564 4.254 50 0 JIAAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000009011778 194504430 /nfs/dbraw/zinc/50/44/30/194504430.db2.gz FUTJVEUEUOHYOG-UFHPHHKVSA-N 0 1 466.541 4.356 50 0 JIAAMN Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(=O)c3ccco3)ccc2Cl)c(C)c1 ZINC000009957186 195036980 /nfs/dbraw/zinc/03/69/80/195036980.db2.gz RYYPWUKPBXZCBJ-HNNXBMFYSA-N 0 1 475.954 4.108 50 0 JIAAMN COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012731250 195098628 /nfs/dbraw/zinc/09/86/28/195098628.db2.gz WJKBCXLUYJOIDG-SANMLTNESA-N 0 1 493.629 4.371 50 0 JIAAMN CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1 ZINC000012768945 195116197 /nfs/dbraw/zinc/11/61/97/195116197.db2.gz VRWWXKZVKDXQLE-XMMPIXPASA-N 0 1 485.581 4.058 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCC1 ZINC000012773424 195119158 /nfs/dbraw/zinc/11/91/58/195119158.db2.gz MBGQDAYHYVWINC-LJQANCHMSA-N 0 1 494.642 4.148 50 0 JIAAMN O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012790569 195131410 /nfs/dbraw/zinc/13/14/10/195131410.db2.gz HRGIIRMULARFSP-NRFANRHFSA-N 0 1 455.605 4.116 50 0 JIAAMN CCN(CC)[C@@H](CNC(=O)Cn1c2cc(-c3ccccc3)nn2c(=O)cc1C)c1ccccc1Cl ZINC000012789865 195130896 /nfs/dbraw/zinc/13/08/96/195130896.db2.gz MKSNVHJZADGQCR-DEOSSOPVSA-N 0 1 492.023 4.324 50 0 JIAAMN CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 ZINC000020678167 195203031 /nfs/dbraw/zinc/20/30/31/195203031.db2.gz XVGBGNZEVHOJGT-UHFFFAOYSA-N 0 1 483.616 4.392 50 0 JIAAMN Cc1cc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCN(C)CC2)n3C(C)C)ccc1Cl ZINC000020677949 195203057 /nfs/dbraw/zinc/20/30/57/195203057.db2.gz JPNITFSNSOIFNE-UHFFFAOYSA-N 0 1 470.017 4.344 50 0 JIAAMN COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccccc2OC(F)(F)F)cc1 ZINC000020726103 195207273 /nfs/dbraw/zinc/20/72/73/195207273.db2.gz PCZUUFFDLCDXOZ-LJQANCHMSA-N 0 1 460.412 4.275 50 0 JIAAMN CCCN1CCN(c2nnc(-n3cccc3C(=O)Nc3cccc(C(F)(F)F)c3)s2)CC1 ZINC000021535366 195311239 /nfs/dbraw/zinc/31/12/39/195311239.db2.gz ZZZDOZTTZOXLHV-UHFFFAOYSA-N 0 1 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/nfs/dbraw/zinc/31/46/37/556314637.db2.gz LEJOXUSVSQOHOC-UHFFFAOYSA-N 0 1 490.006 4.491 50 0 JIAAMN CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNCc2cccs2)CC1 ZINC000019113688 556331025 /nfs/dbraw/zinc/33/10/25/556331025.db2.gz TZLYDVNYIYRVOL-UHFFFAOYSA-N 0 1 469.607 4.383 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)N2CCCCC2)cc1 ZINC000029850515 556358774 /nfs/dbraw/zinc/35/87/74/556358774.db2.gz NBBWTBIZRZLOEA-JOCHJYFZSA-N 0 1 483.613 4.065 50 0 JIAAMN CCCn1c(=O)cc(O)nc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 ZINC000032900930 556528389 /nfs/dbraw/zinc/52/83/89/556528389.db2.gz PSVWRJXZSXUTLX-KRWDZBQOSA-N 0 1 478.530 4.168 50 0 JIAAMN O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1 ZINC000008667142 562949039 /nfs/dbraw/zinc/94/90/39/562949039.db2.gz ULRPDHRHSAYNHD-UHFFFAOYSA-N 0 1 474.511 4.089 50 0 JIAAMN Cc1cc(-c2ccc(C)c(S(=O)(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)c2)on1 ZINC000008673330 562950178 /nfs/dbraw/zinc/95/01/78/562950178.db2.gz RBYQLIMJHILDLF-UHFFFAOYSA-N 0 1 457.571 4.288 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C2CCCC2)c1 ZINC000008686618 562952906 /nfs/dbraw/zinc/95/29/06/562952906.db2.gz YPSLBBUHECPDAN-UHFFFAOYSA-N 0 1 468.000 4.153 50 0 aggregator JIAAMN COc1cccc(OCCN2CCN(c3cc(C)nc4c(-c5ccccc5)c(C)nn43)CC2)c1 ZINC000054274594 569589653 /nfs/dbraw/zinc/58/96/53/569589653.db2.gz LERDUQWAWIEEIP-UHFFFAOYSA-N 0 1 457.578 4.223 50 0 JIAAMN Cc1ccc(C(=O)N2CCC(CC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 ZINC000032974195 569605382 /nfs/dbraw/zinc/60/53/82/569605382.db2.gz KERIRKHICNRJRJ-UHFFFAOYSA-N 0 1 497.083 4.219 50 0 JIAAMN COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(c3cc(C)ccc3NC2=O)[C@]12c1ccccc1NC2=O ZINC000059485831 569605378 /nfs/dbraw/zinc/60/53/78/569605378.db2.gz UVQOSKVIBZJBKR-ZNXVIZGJSA-N 0 1 493.563 4.018 50 0 biogenic JIAAMN COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000032975713 569606192 /nfs/dbraw/zinc/60/61/92/569606192.db2.gz GKYLTIFYNSBOTM-ROUUACIJSA-N 0 1 476.982 4.133 50 0 JIAAMN CCc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999393 569610047 /nfs/dbraw/zinc/61/00/47/569610047.db2.gz MERVUSSRRGAVCO-BAAZAXTHSA-N 0 1 477.564 4.264 50 0 biogenic JIAAMN Cc1nc([C@H](NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c2ccccc2)n[nH]1 ZINC000062628393 569613717 /nfs/dbraw/zinc/61/37/17/569613717.db2.gz ALQJZLWNLNMABW-CQSZACIVSA-N 0 1 476.183 4.250 50 0 JIAAMN O=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccn12 ZINC000033026360 569621108 /nfs/dbraw/zinc/62/11/08/569621108.db2.gz GCTRRFWODUQTFI-UHFFFAOYSA-N 0 1 457.964 4.441 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)c1 ZINC000064802138 569631812 /nfs/dbraw/zinc/63/18/12/569631812.db2.gz AABDHYUWYQSFTB-UHFFFAOYSA-N 0 1 483.594 4.337 50 0 JIAAMN CCn1c2c(C(=O)Nc3cc(Cl)ccc3C)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835896 569636483 /nfs/dbraw/zinc/63/64/83/569636483.db2.gz JJKVGDJYVOEJIX-UHFFFAOYSA-N 0 1 475.980 4.288 50 0 JIAAMN 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ZINC000085393517 569710130 /nfs/dbraw/zinc/71/01/30/569710130.db2.gz CSFRQWKRGLYKFX-UHFFFAOYSA-N 0 1 481.644 4.390 50 0 JIAAMN COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000086053390 569716934 /nfs/dbraw/zinc/71/69/34/569716934.db2.gz PMPHXELDAIEPJO-RQTOMXEWSA-N 0 1 474.513 4.072 50 0 JIAAMN Cc1ncc(CNCc2ccc3c(c2)OCO3)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095475343 569724203 /nfs/dbraw/zinc/72/42/03/569724203.db2.gz RFMJONKBABIXOG-UHFFFAOYSA-N 0 1 458.470 4.157 50 0 JIAAMN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@H](c1coc3ccccc3c1=O)CC(=O)O2 ZINC000096113821 569732910 /nfs/dbraw/zinc/73/29/10/569732910.db2.gz ANUXVSBBRNEURB-INIZCTEOSA-N 0 1 468.417 4.419 50 0 biogenic JIAAMN CCC(=O)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000096901709 569743634 /nfs/dbraw/zinc/74/36/34/569743634.db2.gz LIGUMGRSVBLBKG-AREMUKBSSA-N 0 1 458.602 4.426 50 0 JIAAMN Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036346105 569768961 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/nfs/dbraw/zinc/82/22/30/569822230.db2.gz RCRXMLUHTZJIIZ-VDKIKQQVSA-N 0 1 474.513 4.072 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000102861319 569825017 /nfs/dbraw/zinc/82/50/17/569825017.db2.gz QBDDFGGAIVCOHJ-DNVJHFABSA-N 0 1 464.905 4.408 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](O)Cc1ccccc1 ZINC000105004927 569849984 /nfs/dbraw/zinc/84/99/84/569849984.db2.gz XSDFBYVWSWWGRS-ISKFKSNPSA-N 0 1 494.657 4.187 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)ccc1O ZINC000137548659 569864988 /nfs/dbraw/zinc/86/49/88/569864988.db2.gz DKVYRRTUBAJEII-BHDDXSALSA-N 0 1 450.878 4.105 50 0 JIAAMN COc1ccc(C2=NN(C(=O)CN3CCCC[C@H]3C)[C@@H](c3ccccc3OC)C2)cc1OC ZINC000169680411 569870468 /nfs/dbraw/zinc/87/04/68/569870468.db2.gz PSYVTTRWVBQWEP-XMSQKQJNSA-N 0 1 451.567 4.265 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000252517131 570082791 /nfs/dbraw/zinc/08/27/91/570082791.db2.gz ANFRBLULAUNXFI-YRAONVGVSA-N 0 1 489.881 4.098 50 0 JIAAMN Cc1ccccc1Cn1nc(CNCCSc2nnnn2-c2ccccc2)c(-c2ccccc2)n1 ZINC000261491690 570169756 /nfs/dbraw/zinc/16/97/56/570169756.db2.gz CVYSJOIIBCULDP-UHFFFAOYSA-N 0 1 482.617 4.159 50 0 JIAAMN COC(=O)C[C@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263585186 570170946 /nfs/dbraw/zinc/17/09/46/570170946.db2.gz GAUWFPKJEUJOAU-WXTAPIANSA-N 0 1 463.486 4.024 50 0 JIAAMN COc1ccc(CN2CCC(NC(=O)C[C@H](c3ccsc3)n3cccc3)CC2)cc1OC ZINC000263586957 570171967 /nfs/dbraw/zinc/17/19/67/570171967.db2.gz AETTTZYOILRQHU-JOCHJYFZSA-N 0 1 453.608 4.327 50 0 JIAAMN O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1 ZINC000002973700 194190056 /nfs/dbraw/zinc/19/00/56/194190056.db2.gz RIGJESZSLYKCPF-UHFFFAOYSA-N 0 1 470.348 4.393 50 0 JIAAMN COCCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl ZINC000003491253 194332864 /nfs/dbraw/zinc/33/28/64/194332864.db2.gz ZLXDHBMQIHYBBX-UHFFFAOYSA-N 0 1 471.284 4.189 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1 ZINC000008686556 194477230 /nfs/dbraw/zinc/47/72/30/194477230.db2.gz LZWJUZOSDHMKHT-UHFFFAOYSA-N 0 1 457.577 4.410 50 0 aggregator JIAAMN Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 ZINC000009908984 195020020 /nfs/dbraw/zinc/02/00/20/195020020.db2.gz AIVWVUBGRGYJIT-UHFFFAOYSA-N 0 1 463.968 4.016 50 0 JIAAMN Nc1cc(N)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 ZINC000009959956 195038645 /nfs/dbraw/zinc/03/86/45/195038645.db2.gz LRBPOORRFJNHSR-UHFFFAOYSA-N 0 1 458.031 4.384 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012605058 195050142 /nfs/dbraw/zinc/05/01/42/195050142.db2.gz CRUGIMZSLIRGJN-RUZDIDTESA-N 0 1 497.592 4.202 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 ZINC000012769466 195116404 /nfs/dbraw/zinc/11/64/04/195116404.db2.gz JYSOTSZHYCITSS-BJKOFHAPSA-N 0 1 477.630 4.051 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCC1 ZINC000012770445 195117241 /nfs/dbraw/zinc/11/72/41/195117241.db2.gz YFRVTCNTHQBLCT-QHCPKHFHSA-N 0 1 470.013 4.154 50 0 JIAAMN Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(COc4ccc(C(C)(C)C)cc4)nc3c12 ZINC000020622943 195190655 /nfs/dbraw/zinc/19/06/55/195190655.db2.gz AQGOJGRPLQFHKD-UHFFFAOYSA-N 0 1 476.625 4.295 50 0 JIAAMN COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)N1CCN(C2CCCCC2)CC1 ZINC000020919760 195247448 /nfs/dbraw/zinc/24/74/48/195247448.db2.gz SKABMEWGIYBBJP-UHFFFAOYSA-N 0 1 494.057 4.373 50 0 JIAAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000021095812 195275343 /nfs/dbraw/zinc/27/53/43/195275343.db2.gz VMQSBHSHWTWYCW-UHFFFAOYSA-N 0 1 490.829 4.207 50 0 JIAAMN O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000021535162 195310897 /nfs/dbraw/zinc/31/08/97/195310897.db2.gz JPMSDQDEDMRVMS-UHFFFAOYSA-N 0 1 471.526 4.149 50 0 JIAAMN O=C(Nc1ccc(F)cc1F)c1cncc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000021931693 195335337 /nfs/dbraw/zinc/33/53/37/195335337.db2.gz MZRQJKXICBTSKZ-UHFFFAOYSA-N 0 1 468.279 4.175 50 0 JIAAMN CCCN1Cc2ccc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2C1 ZINC000058163377 195369675 /nfs/dbraw/zinc/36/96/75/195369675.db2.gz YMHKOMZJENTUNY-FOWTUZBSSA-N 0 1 453.608 4.063 50 0 JIAAMN CC(C)(NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 ZINC000058305212 195376336 /nfs/dbraw/zinc/37/63/36/195376336.db2.gz NYKBCTFMYXSMOU-UHFFFAOYSA-N 0 1 470.367 4.436 50 0 JIAAMN CCOc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 ZINC000096316574 130059170 /nfs/dbraw/zinc/05/91/70/130059170.db2.gz JIGGAPNMGPXWLO-SANMLTNESA-N 0 1 469.585 4.124 50 0 JIAAMN Cc1cc(NC(=O)C2CCN(C(=O)c3cc(-c4cccnc4)[nH]n3)CC2)ccc1Br ZINC000096324691 130070757 /nfs/dbraw/zinc/07/07/57/130070757.db2.gz APZGUODJLFDDSP-UHFFFAOYSA-N 0 1 468.355 4.034 50 0 JIAAMN CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033034316 519741442 /nfs/dbraw/zinc/74/14/42/519741442.db2.gz AKFWJMPGGSGTIZ-UHFFFAOYSA-N 0 1 498.693 4.331 50 0 JIAAMN CC(C)COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309762 519757393 /nfs/dbraw/zinc/75/73/93/519757393.db2.gz YBYSYROXAQYCEK-QPPBQGQZSA-N 0 1 492.657 4.136 50 0 JIAAMN CC(C)c1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012331495 519830723 /nfs/dbraw/zinc/83/07/23/519830723.db2.gz YYRPDFBSBNTJEA-UHFFFAOYSA-N 0 1 450.612 4.215 50 0 JIAAMN CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033034198 519898648 /nfs/dbraw/zinc/89/86/48/519898648.db2.gz SZGCUHXUIFAENU-UHFFFAOYSA-N 0 1 484.666 4.085 50 0 JIAAMN CCNc1ccc(C(=O)OCC)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000006146086 520296880 /nfs/dbraw/zinc/29/68/80/520296880.db2.gz GYXWNUIEMFXJPJ-UHFFFAOYSA-N 0 1 485.537 4.487 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000036080253 520516250 /nfs/dbraw/zinc/51/62/50/520516250.db2.gz VWZLAUMMMOWRBX-HOYKHHGWSA-N 0 1 483.012 4.030 50 0 JIAAMN CCOC(=O)N1CCC(N2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)CC1 ZINC000014884475 520926085 /nfs/dbraw/zinc/92/60/85/520926085.db2.gz FNHJLZWFBCDNRH-UHFFFAOYSA-N 0 1 497.611 4.129 50 0 JIAAMN CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000033297856 521195411 /nfs/dbraw/zinc/19/54/11/521195411.db2.gz AMNXPVPGISQUIU-JYRVWZFOSA-N 0 1 471.535 4.320 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000036309404 521535332 /nfs/dbraw/zinc/53/53/32/521535332.db2.gz GEKJOAXKPIGCTB-VWNXMTODSA-N 0 1 488.694 4.368 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000036309492 521537441 /nfs/dbraw/zinc/53/74/41/521537441.db2.gz LOQWVRAYKCYJDD-QPPBQGQZSA-N 0 1 474.667 4.059 50 0 JIAAMN CCN1CCN(c2nc3ccc(OC(=O)c4ccc(Br)s4)cc3s2)CC1 ZINC000012489054 521700957 /nfs/dbraw/zinc/70/09/57/521700957.db2.gz HKGQEXKIDGPMKF-UHFFFAOYSA-N 0 1 452.399 4.481 50 0 JIAAMN COC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000002164678 522084038 /nfs/dbraw/zinc/08/40/38/522084038.db2.gz RGBVQKABZIGQRT-FYJGNVAPSA-N 0 1 492.915 4.176 50 0 JIAAMN COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1 ZINC000035462499 522173773 /nfs/dbraw/zinc/17/37/73/522173773.db2.gz SCNHCHJFZBALKW-FQEVSTJZSA-N 0 1 483.929 4.458 50 0 JIAAMN COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000035462504 522174902 /nfs/dbraw/zinc/17/49/02/522174902.db2.gz LHUOKMUVDSPPPF-NRFANRHFSA-N 0 1 463.511 4.113 50 0 JIAAMN COc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)cc(OC)c1 ZINC000045994796 522664339 /nfs/dbraw/zinc/66/43/39/522664339.db2.gz IQLXIGQWDYWDLJ-UHFFFAOYSA-N 0 1 466.607 4.007 50 0 JIAAMN COc1ccc(/C=C/CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 ZINC000012386263 523405208 /nfs/dbraw/zinc/40/52/08/523405208.db2.gz UNOIZLFDNXUAGB-AATRIKPKSA-N 0 1 450.579 4.496 50 0 JIAAMN CN(Cc1cnn(C)c1)Cc1ccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)cc1 ZINC000012244278 523516232 /nfs/dbraw/zinc/51/62/32/523516232.db2.gz KGXIFVUUPNMSNS-DHZHZOJOSA-N 0 1 462.569 4.274 50 0 JIAAMN COc1ccc(F)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 ZINC000014991768 524272912 /nfs/dbraw/zinc/27/29/12/524272912.db2.gz YTDACOUTSBOXNX-SANMLTNESA-N 0 1 478.612 4.472 50 0 JIAAMN Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2Cl)n1 ZINC000048355590 524555803 /nfs/dbraw/zinc/55/58/03/524555803.db2.gz YXURQQBULUDYQP-CYBMUJFWSA-N 0 1 468.913 4.432 50 0 JIAAMN COc1ccc(OC)c(NS(=O)(=O)c2cc(/C=C\c3onc(C)c3NC(C)=O)ccc2C)c1 ZINC000033170572 524869610 /nfs/dbraw/zinc/86/96/10/524869610.db2.gz DEQHKBSEPDSDDX-NTMALXAHSA-N 0 1 471.535 4.238 50 0 JIAAMN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2cc(C)cc(C)c2)n(C)c(=O)n3C)cc1 ZINC000046009545 524993062 /nfs/dbraw/zinc/99/30/62/524993062.db2.gz PSGWAYWVTCSXFS-UHFFFAOYSA-N 0 1 467.547 4.096 50 0 JIAAMN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2cc(C)cc(C)c2C)n(C)c(=O)n3C)cc1 ZINC000046009539 524993104 /nfs/dbraw/zinc/99/31/04/524993104.db2.gz RTCIMIHQQDEQRE-UHFFFAOYSA-N 0 1 481.574 4.404 50 0 JIAAMN COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1 ZINC000045941183 525113524 /nfs/dbraw/zinc/11/35/24/525113524.db2.gz DJRBEJDWDWQYFK-UHFFFAOYSA-N 0 1 469.588 4.146 50 0 JIAAMN Cc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014953286 525585421 /nfs/dbraw/zinc/58/54/21/525585421.db2.gz RICQQFODQNPJDD-HSZRJFAPSA-N 0 1 496.590 4.092 50 0 JIAAMN O=C1NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 ZINC000043585827 527045844 /nfs/dbraw/zinc/04/58/44/527045844.db2.gz KECCLAZXDVQWSB-HOFKKMOUSA-N 0 1 452.514 4.048 50 0 JIAAMN O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 ZINC000014992139 527290818 /nfs/dbraw/zinc/29/08/18/527290818.db2.gz TZGDBLJSBOIJOX-UHFFFAOYSA-N 0 1 460.486 4.490 50 0 JIAAMN CC(C)OCCC[N@@H+](C)C1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000096399338 535324228 /nfs/dbraw/zinc/32/42/28/535324228.db2.gz IJOHXCVCYWZGRJ-UHFFFAOYSA-N 0 1 471.573 4.492 50 0 JIAAMN CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000002053616 554012371 /nfs/dbraw/zinc/01/23/71/554012371.db2.gz QWJLODLCIOZWGE-UHFFFAOYSA-N 0 1 460.515 4.246 50 0 JIAAMN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002099077 554042028 /nfs/dbraw/zinc/04/20/28/554042028.db2.gz XJBYWFYXIAOOJI-IOQWPDDHSA-N 0 1 479.448 4.400 50 0 biogenic JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002430369 554204578 /nfs/dbraw/zinc/20/45/78/554204578.db2.gz ZKZUDSGOXJNPSH-YDLHNXBPSA-N 0 1 470.356 4.041 50 0 JIAAMN COc1ccc(Br)cc1CN(C)C[C@H](O)COc1ccc(Br)cc1 ZINC000002629534 554252075 /nfs/dbraw/zinc/25/20/75/554252075.db2.gz ZJODBUNAXOHTHH-INIZCTEOSA-N 0 1 459.178 4.092 50 0 JIAAMN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc(-c2cccs2)n[nH]1 ZINC000002658194 554272950 /nfs/dbraw/zinc/27/29/50/554272950.db2.gz HZHWRBNAJVKYKA-UHFFFAOYSA-N 0 1 450.567 4.013 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1Cl ZINC000002876779 554399122 /nfs/dbraw/zinc/39/91/22/554399122.db2.gz UHMOFQYCMBDXEN-UHFFFAOYSA-N 0 1 496.994 4.267 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc43)cc2)n1 ZINC000008442277 554591863 /nfs/dbraw/zinc/59/18/63/554591863.db2.gz VEUSLKRJKRAJPC-UHFFFAOYSA-N 0 1 462.531 4.065 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1 ZINC000008777268 554674617 /nfs/dbraw/zinc/67/46/17/554674617.db2.gz OIOCUVXMXLOPDD-SFHVURJKSA-N 0 1 494.569 4.021 50 0 JIAAMN COCCCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccc(C)cc3O)n[nH]1)CCCC2 ZINC000008845584 554743182 /nfs/dbraw/zinc/74/31/82/554743182.db2.gz VXCDLYMCQWAJBS-UHFFFAOYSA-N 0 1 468.579 4.050 50 0 JIAAMN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]n2)c(O)c1C ZINC000008845666 554743466 /nfs/dbraw/zinc/74/34/66/554743466.db2.gz QLXWLYOBRNPVNZ-OAHLLOKOSA-N 0 1 468.579 4.072 50 0 JIAAMN Cc1oc2cc(OCCN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc2c(=O)c1-c1ccccc1 ZINC000008878174 554773792 /nfs/dbraw/zinc/77/37/92/554773792.db2.gz HRMSVZQXQZQTJP-IRLDBZIGSA-N 0 1 468.553 4.428 50 0 biogenic JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCc2nc(-c3ccsc3)no2)c1 ZINC000009197871 554969287 /nfs/dbraw/zinc/96/92/87/554969287.db2.gz SHPQYRXANDBJLI-UHFFFAOYSA-N 0 1 498.586 4.487 50 0 JIAAMN COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cn1 ZINC000009285853 555060086 /nfs/dbraw/zinc/06/00/86/555060086.db2.gz PFVOSANDEPSNIA-UHFFFAOYSA-N 0 1 491.953 4.122 50 0 JIAAMN Cc1cccc(N2CCN([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2C)c1 ZINC000009408734 555171634 /nfs/dbraw/zinc/17/16/34/555171634.db2.gz FIUCLLFZQMWXMP-WDJPJFJCSA-N 0 1 462.059 4.449 50 0 JIAAMN CCCCCOc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCO)cc1OCC ZINC000009409291 555173912 /nfs/dbraw/zinc/17/39/12/555173912.db2.gz PHPXHGQQPGKGBY-RUZDIDTESA-N 0 1 465.550 4.288 50 0 JIAAMN Cc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)[nH]c2c1 ZINC000009443801 555216461 /nfs/dbraw/zinc/21/64/61/555216461.db2.gz ZUUPFWQJSZPNKA-UHFFFAOYSA-N 0 1 479.027 4.430 50 0 JIAAMN CCc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000009444339 555217283 /nfs/dbraw/zinc/21/72/83/555217283.db2.gz VGHFZGIXEQGQBJ-UHFFFAOYSA-N 0 1 470.547 4.085 50 0 JIAAMN CCc1ccccc1-n1c(=O)c2cn[nH]c2nc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000009490241 555265426 /nfs/dbraw/zinc/26/54/26/555265426.db2.gz YMJPVCHFJOQDCG-UHFFFAOYSA-N 0 1 453.955 4.364 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCOCC1 ZINC000009493677 555276254 /nfs/dbraw/zinc/27/62/54/555276254.db2.gz OXJJWULSLUPJJS-UHFFFAOYSA-N 0 1 496.589 4.285 50 0 JIAAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)n2)cc1 ZINC000009500430 555285074 /nfs/dbraw/zinc/28/50/74/555285074.db2.gz XKMAQKQDQNCMHD-UHFFFAOYSA-N 0 1 483.575 4.352 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCC1 ZINC000009510119 555299079 /nfs/dbraw/zinc/29/90/79/555299079.db2.gz LPCOXFQFWJYSRU-UHFFFAOYSA-N 0 1 451.548 4.349 50 0 JIAAMN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N ZINC000009510502 555300105 /nfs/dbraw/zinc/30/01/05/555300105.db2.gz AMMYADIURZVNFZ-UHFFFAOYSA-N 0 1 474.377 4.395 50 0 JIAAMN Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000009541957 555334240 /nfs/dbraw/zinc/33/42/40/555334240.db2.gz AYHMRLPVDMTQED-UHFFFAOYSA-N 0 1 493.902 4.452 50 0 JIAAMN COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 ZINC000009569503 555367547 /nfs/dbraw/zinc/36/75/47/555367547.db2.gz LICRDXRTHKCGLD-UHFFFAOYSA-N 0 1 490.578 4.085 50 0 JIAAMN O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000009792182 555510764 /nfs/dbraw/zinc/51/07/64/555510764.db2.gz LFMHUMWRDIBQCE-UHFFFAOYSA-N 0 1 463.603 4.403 50 0 JIAAMN COc1ccc(C)cc1Nc1nc(N)nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019944426 555562761 /nfs/dbraw/zinc/56/27/61/555562761.db2.gz NRXXOKSDVGJMQK-UHFFFAOYSA-N 0 1 495.631 4.422 50 0 JIAAMN COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)N2CCCC2)c1 ZINC000010030564 555601109 /nfs/dbraw/zinc/60/11/09/555601109.db2.gz INPSDMGEOWNVCC-SANMLTNESA-N 0 1 499.677 4.215 50 0 JIAAMN CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1cc(Cl)ccc1OC)C(F)(F)F ZINC000020032576 555607647 /nfs/dbraw/zinc/60/76/47/555607647.db2.gz ZWZHMDIGBMFPGZ-LJQANCHMSA-N 0 1 460.836 4.021 50 0 JIAAMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cc(Cl)ccc1O ZINC000013942003 555652973 /nfs/dbraw/zinc/65/29/73/555652973.db2.gz ISCLTTJHUABLFO-UHFFFAOYSA-N 0 1 455.721 4.030 50 0 JIAAMN CC(C)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1 ZINC000010272767 555666967 /nfs/dbraw/zinc/66/69/67/555666967.db2.gz CXDLSPJUFBSHDB-UHFFFAOYSA-N 0 1 477.995 4.110 50 0 JIAAMN O=C(NCc1cccnc1)c1ccc(Cn2c(=O)c3cc(Br)ccc3[nH]c2=S)cc1 ZINC000010274459 555670096 /nfs/dbraw/zinc/67/00/96/555670096.db2.gz QEGYBZWCKHTOFY-UHFFFAOYSA-N 0 1 481.375 4.195 50 0 JIAAMN COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014085113 555683945 /nfs/dbraw/zinc/68/39/45/555683945.db2.gz YOTPOOAGJBPKFK-IBGZPJMESA-N 0 1 476.602 4.388 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ncc(C)s3)c2)cc1Cl ZINC000010625229 555729589 /nfs/dbraw/zinc/72/95/89/555729589.db2.gz UKBWOBHYGJUZCI-UHFFFAOYSA-N 0 1 481.983 4.484 50 0 JIAAMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCCOCc1ccccc1 ZINC000011323391 555772582 /nfs/dbraw/zinc/77/25/82/555772582.db2.gz WTPZUEBERUSZSX-UHFFFAOYSA-N 0 1 461.385 4.049 50 0 JIAAMN CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 ZINC000020355902 555784801 /nfs/dbraw/zinc/78/48/01/555784801.db2.gz UTQCLDCQBQDUMG-UHFFFAOYSA-N 0 1 492.022 4.284 50 0 JIAAMN Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1C ZINC000020355907 555785204 /nfs/dbraw/zinc/78/52/04/555785204.db2.gz HCLWFNQWZNNLOG-UHFFFAOYSA-N 0 1 485.631 4.248 50 0 JIAAMN CCCn1c(=O)[nH]nc1SCC(=O)Nc1scc(-c2ccccc2Cl)c1C(=O)OC 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/nfs/dbraw/zinc/87/04/74/569870474.db2.gz YHWFKWAOHDMXND-NFBKMPQASA-N 0 1 492.657 4.280 50 0 JIAAMN O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681807 569870787 /nfs/dbraw/zinc/87/07/87/569870787.db2.gz ALJSKGSQXGYHJU-GGAORHGYSA-N 0 1 461.503 4.234 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000226828363 570038681 /nfs/dbraw/zinc/03/86/81/570038681.db2.gz ZTEOPLWWROPHFW-SGIRGMQISA-N 0 1 474.513 4.072 50 0 JIAAMN CC(C)n1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3F)CC2)C1 ZINC000248012522 570072744 /nfs/dbraw/zinc/07/27/44/570072744.db2.gz RNIKUFXIFQMKCP-HXUWFJFHSA-N 0 1 481.591 4.456 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)C1 ZINC000248024701 570072851 /nfs/dbraw/zinc/07/28/51/570072851.db2.gz KTWUIJKHBSQYSS-SFHVURJKSA-N 0 1 486.447 4.441 50 0 JIAAMN CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000248188824 570076075 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OZNXNKPVOUMPIW-NRFANRHFSA-N 0 1 450.564 4.452 50 0 JIAAMN Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 ZINC000001773812 194137641 /nfs/dbraw/zinc/13/76/41/194137641.db2.gz HZYUHKRJILKWRN-UHFFFAOYSA-N 0 1 454.552 4.000 50 0 JIAAMN COc1cccc(NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cccc(OC)c2)c1 ZINC000002890696 194167570 /nfs/dbraw/zinc/16/75/70/194167570.db2.gz HJGISOVWKKFQMP-UHFFFAOYSA-N 0 1 498.582 4.459 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1OC ZINC000003436275 194324164 /nfs/dbraw/zinc/32/41/64/194324164.db2.gz QGCPNRZWGWZHEX-UHFFFAOYSA-N 0 1 451.136 4.030 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c2=O)c1 ZINC000009909021 195020101 /nfs/dbraw/zinc/02/01/01/195020101.db2.gz AUUVENYGQREOQR-UHFFFAOYSA-N 0 1 497.520 4.381 50 0 JIAAMN Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3ccccc3C[NH+](C)C)cc2)cc1C ZINC000009917432 195023131 /nfs/dbraw/zinc/02/31/31/195023131.db2.gz AMCXDOUTSQXANV-UHFFFAOYSA-N 0 1 451.592 4.096 50 0 JIAAMN 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ZINC000014075838 555679798 /nfs/dbraw/zinc/67/97/98/555679798.db2.gz JDLSJOOOGBCPNB-UHFFFAOYSA-N 0 1 455.537 4.118 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214089 555708537 /nfs/dbraw/zinc/70/85/37/555708537.db2.gz OUIQPTYOPRUVKT-QHCPKHFHSA-N 0 1 451.954 4.300 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000020214086 555708661 /nfs/dbraw/zinc/70/86/61/555708661.db2.gz OUIQPTYOPRUVKT-HSZRJFAPSA-N 0 1 451.954 4.300 50 0 JIAAMN CCOC(=O)C1=C(CN2CC[C@H](c3ccc(C)cc3)C2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214633 555710414 /nfs/dbraw/zinc/71/04/14/555710414.db2.gz CRDPUDAOORRLLK-BKMJKUGQSA-N 0 1 477.605 4.443 50 0 JIAAMN CCOC(=O)C1C(CN2CC[C@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214633 555710420 /nfs/dbraw/zinc/71/04/20/555710420.db2.gz CRDPUDAOORRLLK-BKMJKUGQSA-N 0 1 477.605 4.443 50 0 JIAAMN Cc1oc(-c2ccc(C)cc2)nc1CSCC(=O)NCCN1CCN(Cc2ccccc2)CC1 ZINC000020241318 555737050 /nfs/dbraw/zinc/73/70/50/555737050.db2.gz YNUOPYYIZFHGGT-UHFFFAOYSA-N 0 1 478.662 4.126 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c1 ZINC000020554809 555807501 /nfs/dbraw/zinc/80/75/01/555807501.db2.gz CXBAQCNHULLUPV-UHFFFAOYSA-N 0 1 468.579 4.198 50 0 JIAAMN CN(Cc1n[nH]c2c1CCCCC2)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O ZINC000011783638 555814549 /nfs/dbraw/zinc/81/45/49/555814549.db2.gz HFBHKGFJTWIUGO-NDEPHWFRSA-N 0 1 494.611 4.196 50 0 JIAAMN COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4ccccc4c2)CCO3)CC1 ZINC000011839897 555832898 /nfs/dbraw/zinc/83/28/98/555832898.db2.gz WLVJZVIOTAZYBW-UHFFFAOYSA-N 0 1 458.558 4.260 50 0 JIAAMN COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000015006782 555851253 /nfs/dbraw/zinc/85/12/53/555851253.db2.gz HNEZMGQWYYKEHT-UHFFFAOYSA-N 0 1 472.950 4.166 50 0 JIAAMN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1n[nH]c(CC2CCCC2)n1 ZINC000011885601 555851744 /nfs/dbraw/zinc/85/17/44/555851744.db2.gz HUVUWTURCMPTRG-UHFFFAOYSA-N 0 1 489.951 4.399 50 0 JIAAMN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nc(CC2CCCC2)n[nH]1 ZINC000011885601 555851746 /nfs/dbraw/zinc/85/17/46/555851746.db2.gz HUVUWTURCMPTRG-UHFFFAOYSA-N 0 1 489.951 4.399 50 0 JIAAMN CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCOC)cc1OCC ZINC000011914924 555865533 /nfs/dbraw/zinc/86/55/33/555865533.db2.gz MOHOZSKLQCCNOD-RUZDIDTESA-N 0 1 465.550 4.470 50 0 JIAAMN Cc1cccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)c1 ZINC000015071914 555870907 /nfs/dbraw/zinc/87/09/07/555870907.db2.gz KYGDFKVQOWWWHG-UHFFFAOYSA-N 0 1 457.549 4.295 50 0 JIAAMN O=C(NC[C@@H]1CCC2(CCN(Cc3cccn3-c3ccc(Cl)cn3)CC2)O1)c1ccco1 ZINC000012024899 555885986 /nfs/dbraw/zinc/88/59/86/555885986.db2.gz AUTNGTQMCMMHRU-FQEVSTJZSA-N 0 1 454.958 4.062 50 0 JIAAMN O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000015539183 555913762 /nfs/dbraw/zinc/91/37/62/555913762.db2.gz MHYOUKFFSVAUSC-QFIPXVFZSA-N 0 1 469.994 4.145 50 0 JIAAMN O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000015539183 555913763 /nfs/dbraw/zinc/91/37/63/555913763.db2.gz MHYOUKFFSVAUSC-QFIPXVFZSA-N 0 1 469.994 4.145 50 0 JIAAMN C[C@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012155916 555927951 /nfs/dbraw/zinc/92/79/51/555927951.db2.gz QOLBQEASAZAOBM-OAQYLSRUSA-N 0 1 451.514 4.490 50 0 JIAAMN CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1 ZINC000022923376 555976204 /nfs/dbraw/zinc/97/62/04/555976204.db2.gz NRVXAGMEZVPEKH-UHFFFAOYSA-N 0 1 489.689 4.117 50 0 JIAAMN CCOc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 ZINC000015732641 555977052 /nfs/dbraw/zinc/97/70/52/555977052.db2.gz YZJGEGMOCCIOCP-UHFFFAOYSA-N 0 1 473.917 4.419 50 0 JIAAMN CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)CC1 ZINC000022938954 555992278 /nfs/dbraw/zinc/99/22/78/555992278.db2.gz KOMRTHWJNSSNLB-UHFFFAOYSA-N 0 1 487.554 4.219 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(C)C)ccc2OC)cc1Br ZINC000012521421 555992683 /nfs/dbraw/zinc/99/26/83/555992683.db2.gz OBUJLSYUWXKYBU-UHFFFAOYSA-N 0 1 471.373 4.252 50 0 JIAAMN CN(CCCC(=O)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)S(=O)(=O)c1ccc(F)cc1 ZINC000012540848 556014607 /nfs/dbraw/zinc/01/46/07/556014607.db2.gz RWQRPHSJEWERET-VWLOTQADSA-N 0 1 480.565 4.009 50 0 JIAAMN CCOC(=O)c1cc(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)cc(C(=O)OCC)c1 ZINC000012542898 556018345 /nfs/dbraw/zinc/01/83/45/556018345.db2.gz KNDIATOQOQJLBA-UHFFFAOYSA-N 0 1 471.535 4.046 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 ZINC000023236785 556033023 /nfs/dbraw/zinc/03/30/23/556033023.db2.gz BWEZXIWVBXTWAD-NHCUHLMSSA-N 0 1 466.409 4.176 50 0 JIAAMN O=C(NCCCN1CCCC1=O)c1ccc(-c2cc(-c3ccc(N4CCCCC4)cc3)[nH]n2)cc1 ZINC000023335500 556044842 /nfs/dbraw/zinc/04/48/42/556044842.db2.gz ZHEPDNWEAUPHFT-UHFFFAOYSA-N 0 1 471.605 4.476 50 0 JIAAMN CCC[C@@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1 ZINC000012584082 556081659 /nfs/dbraw/zinc/08/16/59/556081659.db2.gz TYLCRQIBERQBNT-CQSZACIVSA-N 0 1 463.581 4.034 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)C=C(C)C)ccc2OC)cc1Br ZINC000015946975 556084351 /nfs/dbraw/zinc/08/43/51/556084351.db2.gz UUKDHNUKSRPVAK-UHFFFAOYSA-N 0 1 469.357 4.172 50 0 JIAAMN COc1ccc(CN(C)CCc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)c(OC)c1OC ZINC000024574424 556136824 /nfs/dbraw/zinc/13/68/24/556136824.db2.gz RPFJLILLBVFFLU-AWEZNQCLSA-N 0 1 456.612 4.099 50 0 JIAAMN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)NCc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 ZINC000012991933 556184382 /nfs/dbraw/zinc/18/43/82/556184382.db2.gz LRKMSGCMVKIIJD-FYYLOGMGSA-N 0 1 488.569 4.144 50 0 JIAAMN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000017823685 556267759 /nfs/dbraw/zinc/26/77/59/556267759.db2.gz XDQFJJPVPZJBNG-CYXNTTPDSA-N 0 1 488.540 4.380 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N2CCCCC2)cc1 ZINC000013073294 556272758 /nfs/dbraw/zinc/27/27/58/556272758.db2.gz SDUWTQOIJWANBQ-RLWLMLJZSA-N 0 1 499.677 4.073 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000017992266 556274812 /nfs/dbraw/zinc/27/48/12/556274812.db2.gz HUIYPMWXPZQSQU-ZLNRFVROSA-N 0 1 464.905 4.408 50 0 JIAAMN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000018067838 556283031 /nfs/dbraw/zinc/28/30/31/556283031.db2.gz FNFXCVJZAPCFJI-PLXFJCCSSA-N 0 1 488.540 4.380 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1OC ZINC000028049239 556314247 /nfs/dbraw/zinc/31/42/47/556314247.db2.gz RKNGHPAGVRVSIO-UHFFFAOYSA-N 0 1 491.635 4.120 50 0 JIAAMN CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)[C@@H]1CCCc2ccccc21 ZINC000013121464 556337800 /nfs/dbraw/zinc/33/78/00/556337800.db2.gz UIMRXVKXPRYORC-JOCHJYFZSA-N 0 1 462.015 4.072 50 0 JIAAMN Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCC[N@@H+](C)Cc3ccccc3)c2)cc1 ZINC000029929722 556360410 /nfs/dbraw/zinc/36/04/10/556360410.db2.gz PPSRJDDQYLAEFJ-UHFFFAOYSA-N 0 1 451.592 4.048 50 0 JIAAMN Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCC[N@H+](C)Cc3ccccc3)c2)cc1 ZINC000029929722 556360412 /nfs/dbraw/zinc/36/04/12/556360412.db2.gz PPSRJDDQYLAEFJ-UHFFFAOYSA-N 0 1 451.592 4.048 50 0 JIAAMN CC(C)CN1C[C@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O ZINC000029955692 556360869 /nfs/dbraw/zinc/36/08/69/556360869.db2.gz VIIYRMITLYRNPG-DYESRHJHSA-N 0 1 458.484 4.292 50 0 JIAAMN CCOC(=O)c1c2cc(OC)c(Br)cc2n(-c2ccccc2)c1CN1CCN(C)CC1 ZINC000019805434 556379348 /nfs/dbraw/zinc/37/93/48/556379348.db2.gz XJIAHEHNQMWIIL-UHFFFAOYSA-N 0 1 486.410 4.326 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)c1 ZINC000031177486 556394185 /nfs/dbraw/zinc/39/41/85/556394185.db2.gz KCMDVMMZEJZTLL-XMMPIXPASA-N 0 1 484.549 4.157 50 0 JIAAMN COc1ccc(-c2nc3c(s2)C[N@H+]([C@@H](C(=O)[O-])c2c[nH]c4cc(NC(C)=O)ccc42)CC3)cc1 ZINC000031812978 556406856 /nfs/dbraw/zinc/40/68/56/556406856.db2.gz DFHLFKHFXAYCDG-HSZRJFAPSA-N 0 1 476.558 4.442 50 0 JIAAMN CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032096309 556415497 /nfs/dbraw/zinc/41/54/97/556415497.db2.gz OZKYNSLINDNIKP-QFIPXVFZSA-N 0 1 478.549 4.099 50 0 JIAAMN CCCN(CC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000032934515 556549761 /nfs/dbraw/zinc/54/97/61/556549761.db2.gz HCYYGJHKBYCRDE-UHFFFAOYSA-N 0 1 487.404 4.288 50 0 JIAAMN COc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000032947121 556562575 /nfs/dbraw/zinc/56/25/75/556562575.db2.gz IDESXWINNWMNRY-UHFFFAOYSA-N 0 1 463.509 4.107 50 0 JIAAMN CCOc1ccc(-n2c3nc(SCC(=O)N4CCCC[C@H]4C)[nH]c(=O)c3sc2=S)cc1 ZINC000032948232 556563138 /nfs/dbraw/zinc/56/31/38/556563138.db2.gz WUVBTJLZOQZQGC-CYBMUJFWSA-N 0 1 476.649 4.397 50 0 JIAAMN CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1cccs1)N(C)C ZINC000032970891 563110015 /nfs/dbraw/zinc/11/00/15/563110015.db2.gz RBJXPZIEQISQNG-DLBZAZTESA-N 0 1 474.479 4.326 50 0 JIAAMN CCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057222847 569594716 /nfs/dbraw/zinc/59/47/16/569594716.db2.gz FBEJIVMHRHIBOJ-UHFFFAOYSA-N 0 1 487.600 4.375 50 0 JIAAMN CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057222874 569594759 /nfs/dbraw/zinc/59/47/59/569594759.db2.gz HXBDKMVWZNCBJY-UHFFFAOYSA-N 0 1 473.573 4.446 50 0 JIAAMN C[C@@H](NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000057270847 569595370 /nfs/dbraw/zinc/59/53/70/569595370.db2.gz XNHHEPOHEWUETJ-HXUWFJFHSA-N 0 1 463.603 4.177 50 0 JIAAMN C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)cc1 ZINC000057315378 569597032 /nfs/dbraw/zinc/59/70/32/569597032.db2.gz UULMKNINNBXLSM-KRWDZBQOSA-N 0 1 450.004 4.194 50 0 JIAAMN Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000032975541 569606115 /nfs/dbraw/zinc/60/61/15/569606115.db2.gz KGJKCEBYSQGEQW-IRXDYDNUSA-N 0 1 480.508 4.490 50 0 JIAAMN CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@@]12c1ccccc1NC2=O ZINC000061999353 569610026 /nfs/dbraw/zinc/61/00/26/569610026.db2.gz JMPQHVQAAMURDP-DARZMLDPSA-N 0 1 477.564 4.264 50 0 biogenic JIAAMN O=C(CSc1nnc(C(=O)Nc2cccc(Cl)c2)s1)N1CCN(C2CCCCC2)CC1 ZINC000033011858 569617266 /nfs/dbraw/zinc/61/72/66/569617266.db2.gz GXJPPVMUIGIVRJ-UHFFFAOYSA-N 0 1 480.059 4.013 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1 ZINC000064591970 569622060 /nfs/dbraw/zinc/62/20/60/569622060.db2.gz CUFRBSMJYAEXPK-UHFFFAOYSA-N 0 1 475.567 4.228 50 0 JIAAMN CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c2=O)cc1 ZINC000064592091 569622274 /nfs/dbraw/zinc/62/22/74/569622274.db2.gz UYSWOWRLONPXRM-UHFFFAOYSA-N 0 1 493.994 4.106 50 0 JIAAMN CCn1c2c(C(=O)Nc3cccc(C(F)(F)F)c3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835887 569636502 /nfs/dbraw/zinc/63/65/02/569636502.db2.gz OVZNDCBUBSWJGO-UHFFFAOYSA-N 0 1 495.505 4.345 50 0 JIAAMN C[C@@H](C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839613 569637314 /nfs/dbraw/zinc/63/73/14/569637314.db2.gz GPUQIQJMNGBPKP-SFHVURJKSA-N 0 1 492.023 4.131 50 0 JIAAMN Cc1cc(C(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)ccc1-n1nnc2cccnc21 ZINC000064896568 569645000 /nfs/dbraw/zinc/64/50/00/569645000.db2.gz DMKKCARWOWWPSC-UHFFFAOYSA-N 0 1 474.996 4.419 50 0 JIAAMN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000065097630 569661317 /nfs/dbraw/zinc/66/13/17/569661317.db2.gz BQDURHRTHZJROO-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cc(-c3c(CC)noc3NC(C)=O)ccc2OC)cc1 ZINC000065116141 569666217 /nfs/dbraw/zinc/66/62/17/569666217.db2.gz NNEJZZGHXHSTEY-UHFFFAOYSA-N 0 1 459.524 4.071 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000065116745 569666749 /nfs/dbraw/zinc/66/67/49/569666749.db2.gz GAOYJIFRFRKPJL-UHFFFAOYSA-N 0 1 484.962 4.326 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(C)c3C)cn2C)sc1C(=O)N1CCCC1 ZINC000065137382 569668100 /nfs/dbraw/zinc/66/81/00/569668100.db2.gz FFVUMPSESOCFBC-UHFFFAOYSA-N 0 1 458.609 4.111 50 0 JIAAMN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000034871983 569668419 /nfs/dbraw/zinc/66/84/19/569668419.db2.gz UMLPUBLNBXHPFF-SIBVEZHUSA-N 0 1 483.586 4.019 50 0 JIAAMN CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2)c1 ZINC000065137508 569668397 /nfs/dbraw/zinc/66/83/97/569668397.db2.gz JJWLJCQODCCJRP-UHFFFAOYSA-N 0 1 486.619 4.087 50 0 JIAAMN CC(C)N(C[C@H]1CCCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549531 569675755 /nfs/dbraw/zinc/67/57/55/569675755.db2.gz USQUOAVXFJGTHK-LEWJYISDSA-N 0 1 462.635 4.484 50 0 JIAAMN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2Cc2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829493 569713041 /nfs/dbraw/zinc/71/30/41/569713041.db2.gz BPJBGTMFHRVVIM-JLPGSUDCSA-N 0 1 468.488 4.401 50 0 JIAAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000035871200 569718521 /nfs/dbraw/zinc/71/85/21/569718521.db2.gz BPDONTXWXLGIGU-AHWVRZQESA-N 0 1 494.561 4.322 50 0 JIAAMN O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000035871449 569718732 /nfs/dbraw/zinc/71/87/32/569718732.db2.gz ALJSKGSQXGYHJU-GMAHTHKFSA-N 0 1 461.503 4.234 50 0 JIAAMN COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1 ZINC000096114947 569734034 /nfs/dbraw/zinc/73/40/34/569734034.db2.gz XQNXQXPWLVKZPE-KRWDZBQOSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN O=c1cc2c(c3oc(-c4ccccc4)cc(O)c1-3)[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096115910 569734938 /nfs/dbraw/zinc/73/49/38/569734938.db2.gz LRMIYTBJTRTORH-MRXNPFEDSA-N 0 1 451.434 4.448 50 0 biogenic JIAAMN CCCN1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@H](c3cccc(OC)c3OC)C2C1 ZINC000096581445 569741772 /nfs/dbraw/zinc/74/17/72/569741772.db2.gz WOJABXNGIBZIKD-YLJZTEMXSA-N 0 1 495.645 4.303 50 0 JIAAMN CCCN1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@@H](c3cccc(OC)c3OC)C2C1 ZINC000096581443 569741805 /nfs/dbraw/zinc/74/18/05/569741805.db2.gz WOJABXNGIBZIKD-KPUQOTSHSA-N 0 1 495.645 4.303 50 0 JIAAMN Cc1cccc(N2CCN(Cc3ccc(NC(=O)C[C@H]4Oc5ccccc5NC4=O)cc3)CC2)c1 ZINC000096812215 569743151 /nfs/dbraw/zinc/74/31/51/569743151.db2.gz SBVTUEVJJBXYJI-AREMUKBSSA-N 0 1 470.573 4.046 50 0 JIAAMN CCc1nc(C)nc(N2CCN(C[C@@H](O)Cc3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000036340739 569764016 /nfs/dbraw/zinc/76/40/16/569764016.db2.gz KDNDUTIFSODCDJ-DEOSSOPVSA-N 0 1 465.041 4.317 50 0 JIAAMN COc1cc(CN2CCC(N(C(=O)C(C)C)c3ccc(OC)c(OC)c3)CC2)cc(OC)c1 ZINC000037559661 569795583 /nfs/dbraw/zinc/79/55/83/569795583.db2.gz LBDKDVKPIWJSMP-UHFFFAOYSA-N 0 1 456.583 4.375 50 0 JIAAMN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2O)C[C@H]1c1ccc(C(C)C)cc1 ZINC000101765321 569804300 /nfs/dbraw/zinc/80/43/00/569804300.db2.gz OEWNTBLCYVPTTI-FQEVSTJZSA-N 0 1 480.952 4.096 50 0 JIAAMN CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2C1 ZINC000038678290 569806188 /nfs/dbraw/zinc/80/61/88/569806188.db2.gz SPNFPRNHNPMIRP-UHFFFAOYSA-N 0 1 477.435 4.201 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102724325 569817532 /nfs/dbraw/zinc/81/75/32/569817532.db2.gz MCLUSCOJDLOQOY-BHDDXSALSA-N 0 1 450.878 4.105 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)ccc1O ZINC000102731598 569818187 /nfs/dbraw/zinc/81/81/87/569818187.db2.gz HGXSYGKIRWSKDW-DNVJHFABSA-N 0 1 464.905 4.414 50 0 JIAAMN CCCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151434 569819896 /nfs/dbraw/zinc/81/98/96/569819896.db2.gz BZNJKIUSFBEGOC-AWEZNQCLSA-N 0 1 470.422 4.003 50 0 JIAAMN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000040152625 569820295 /nfs/dbraw/zinc/82/02/95/569820295.db2.gz XQSZLKOHPMLKBB-STQMWFEESA-N 0 1 473.364 4.011 50 0 JIAAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102753473 569821075 /nfs/dbraw/zinc/82/10/75/569821075.db2.gz JBORHJLCHNCQBK-DNVJHFABSA-N 0 1 464.905 4.495 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](O)COC(C)C ZINC000105004240 569849642 /nfs/dbraw/zinc/84/96/42/569849642.db2.gz GEKJOAXKPIGCTB-LADGPHEKSA-N 0 1 488.694 4.368 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(OC)c1OC ZINC000137587407 569865069 /nfs/dbraw/zinc/86/50/69/569865069.db2.gz ANRGEERIOCQUEH-WMTXJRDZSA-N 0 1 494.931 4.417 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccccc3)=NO2)c1 ZINC000169679281 569869563 /nfs/dbraw/zinc/86/95/63/569869563.db2.gz CSTUNECKNNEGFV-VPUSJEBWSA-N 0 1 460.574 4.268 50 0 JIAAMN CCCC(=O)N1CCCN(C(=O)[C@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1 ZINC000248088158 570073759 /nfs/dbraw/zinc/07/37/59/570073759.db2.gz LSWKODPASKEENZ-NBGIEHNGSA-N 0 1 453.652 4.254 50 0 JIAAMN CCn1c(CN2CCC[C@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)nc2ccccc21 ZINC000249684640 570078605 /nfs/dbraw/zinc/07/86/05/570078605.db2.gz DVGREMZLVQSEMA-QHCPKHFHSA-N 0 1 459.638 4.234 50 0 JIAAMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001027453 194005099 /nfs/dbraw/zinc/00/50/99/194005099.db2.gz UJQHQNXKMJLGIB-UHFFFAOYSA-N 0 1 487.374 4.329 50 0 JIAAMN COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)CSC1 ZINC000001037657 194007388 /nfs/dbraw/zinc/00/73/88/194007388.db2.gz DUXZGTCFYQSTGF-UHFFFAOYSA-N 0 1 458.483 4.092 50 0 JIAAMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)cc1 ZINC000001059411 194012063 /nfs/dbraw/zinc/01/20/63/194012063.db2.gz NBZJHDAMJKJHIA-UHFFFAOYSA-N 0 1 458.923 4.473 50 0 JIAAMN COc1cc2c(c([C@H]3NC(=N)Nc4nc5ccccc5n43)cn2Cc2ccccc2)c(OC)c1 ZINC000001430150 194119791 /nfs/dbraw/zinc/11/97/91/194119791.db2.gz FYCQSEXPBMMTDQ-DEOSSOPVSA-N 0 1 452.518 4.153 50 0 JIAAMN CCOC(=O)C1=C(CNc2ccc(OC(F)(F)F)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000001424171 194118526 /nfs/dbraw/zinc/11/85/26/194118526.db2.gz GXZQZWBDANBQPG-HXUWFJFHSA-N 0 1 463.456 4.485 50 0 JIAAMN O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000001768725 194135542 /nfs/dbraw/zinc/13/55/42/194135542.db2.gz OZVBFFFDBSPXCI-UHFFFAOYSA-N 0 1 481.361 4.382 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)n1 ZINC000002969306 194187168 /nfs/dbraw/zinc/18/71/68/194187168.db2.gz QPZJPOCELFDOJQ-UHFFFAOYSA-N 0 1 485.616 4.235 50 0 JIAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000003194196 194237569 /nfs/dbraw/zinc/23/75/69/194237569.db2.gz GPZWPCMOSIJNOH-UHFFFAOYSA-N 0 1 496.552 4.382 50 0 JIAAMN COCCNC1=C(c2nc3ccccc3s2)[C@@H](N)[C@@H](C(=O)c2ccc(OC(F)F)cc2)S1 ZINC000003312377 194277121 /nfs/dbraw/zinc/27/71/21/194277121.db2.gz ZUKRJEVWFJITDR-MJGOQNOKSA-N 0 1 477.558 4.128 50 0 JIAAMN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1C(F)(F)F ZINC000003326474 194283448 /nfs/dbraw/zinc/28/34/48/194283448.db2.gz LGUDLRHZGBUUQE-UHFFFAOYSA-N 0 1 462.515 4.071 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1 ZINC000012605297 195050598 /nfs/dbraw/zinc/05/05/98/195050598.db2.gz UWTXMYQBCPEAPM-UHFFFAOYSA-N 0 1 476.501 4.370 50 0 JIAAMN CN(C1CCCCC1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1 ZINC000012605729 195051310 /nfs/dbraw/zinc/05/13/10/195051310.db2.gz ITUFRIIVWRKEMZ-UHFFFAOYSA-N 0 1 487.441 4.203 50 0 JIAAMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(C(C)C)cc2)c1 ZINC000012608066 195052480 /nfs/dbraw/zinc/05/24/80/195052480.db2.gz TZNPBQDSXNHXTQ-UHFFFAOYSA-N 0 1 486.682 4.235 50 0 JIAAMN COc1cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc(OC)c1OCc1ccccc1 ZINC000012734983 195099861 /nfs/dbraw/zinc/09/98/61/195099861.db2.gz PHMPUDYNNBPHMO-JOCHJYFZSA-N 0 1 452.526 4.455 50 0 JIAAMN CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1 ZINC000012768949 195116265 /nfs/dbraw/zinc/11/62/65/195116265.db2.gz VRWWXKZVKDXQLE-DEOSSOPVSA-N 0 1 485.581 4.058 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)N2CCCCC2)cc1 ZINC000012783681 195126262 /nfs/dbraw/zinc/12/62/62/195126262.db2.gz PRZYJLRVPSUTAB-RUZDIDTESA-N 0 1 474.605 4.089 50 0 JIAAMN 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O=C(Cc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)NCc3cccc(C(F)(F)F)c3)c2C1 ZINC000034831951 569664440 /nfs/dbraw/zinc/66/44/40/569664440.db2.gz YQFGOVRYXBDDBH-UHFFFAOYSA-N 0 1 476.886 4.139 50 0 JIAAMN CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2 ZINC000035372994 569683538 /nfs/dbraw/zinc/68/35/38/569683538.db2.gz KILNCMQZOPQYSM-UHFFFAOYSA-N 0 1 485.009 4.106 50 0 JIAAMN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1 ZINC000069519957 569693126 /nfs/dbraw/zinc/69/31/26/569693126.db2.gz IKZAEKLHERFLGB-UHFFFAOYSA-N 0 1 499.537 4.390 50 0 JIAAMN CCOCCC[N@@H+](C)C1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000035450866 569696734 /nfs/dbraw/zinc/69/67/34/569696734.db2.gz XOVFTGOOSJPZPS-UHFFFAOYSA-N 0 1 453.583 4.273 50 0 JIAAMN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2Cc2cccs2)C(=O)N1Cc1ccccc1F ZINC000035829450 569712896 /nfs/dbraw/zinc/71/28/96/569712896.db2.gz BLMZCXBEPOAFCX-HMAPJEAMSA-N 0 1 474.517 4.462 50 0 JIAAMN Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@H]([NH+](C)C)C3)c2)c1 ZINC000095408057 569723081 /nfs/dbraw/zinc/72/30/81/569723081.db2.gz UBVXGHWHQGQKGF-AEFFLSMTSA-N 0 1 450.004 4.052 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000035911150 569726355 /nfs/dbraw/zinc/72/63/55/569726355.db2.gz UTYDTZKIBVFJKN-AOYPEHQESA-N 0 1 463.528 4.475 50 0 JIAAMN CSCCN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000095864075 569729245 /nfs/dbraw/zinc/72/92/45/569729245.db2.gz LJAOMKCHXKVQIV-UHFFFAOYSA-N 0 1 487.460 4.410 50 0 JIAAMN CCCSc1ccccc1N1CCN(CCCCN2C(=O)N[C@@H](c3ccccc3)C2=O)CC1 ZINC000096027658 569732144 /nfs/dbraw/zinc/73/21/44/569732144.db2.gz HSQUJSIZPMPVFB-DEOSSOPVSA-N 0 1 466.651 4.384 50 0 JIAAMN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c21 ZINC000096222653 569739690 /nfs/dbraw/zinc/73/96/90/569739690.db2.gz BTZMUWYGLNDBTR-CYBMUJFWSA-N 0 1 476.466 4.381 50 0 biogenic JIAAMN COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc(Oc3ccc4c(c3)OCO4)nc1)CC2 ZINC000096223119 569739825 /nfs/dbraw/zinc/73/98/25/569739825.db2.gz WQSGWUJKLHCRFI-UHFFFAOYSA-N 0 1 477.517 4.007 50 0 JIAAMN O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2 ZINC000096941535 569743981 /nfs/dbraw/zinc/74/39/81/569743981.db2.gz QJFBWRYBJANOSX-UHFFFAOYSA-N 0 1 483.918 4.276 50 0 JIAAMN CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000100122533 569753254 /nfs/dbraw/zinc/75/32/54/569753254.db2.gz CLHIEJJQODZNSH-UJOCQTKCSA-N 0 1 497.570 4.392 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)COCC(C)C)CC2)c1Cc1ccccc1F ZINC000036340391 569763847 /nfs/dbraw/zinc/76/38/47/569763847.db2.gz ZYVMRMIJMGAZOI-RUZDIDTESA-N 0 1 492.639 4.337 50 0 JIAAMN Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@@H](O)CN1CCOCC1)CC1CC1 ZINC000036346106 569768939 /nfs/dbraw/zinc/76/89/39/569768939.db2.gz QVFDFBGCPBRDHC-DEOSSOPVSA-N 0 1 494.611 4.017 50 0 JIAAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2/sc3cc(C)ccc3n2C)cc1 ZINC000100812962 569770543 /nfs/dbraw/zinc/77/05/43/569770543.db2.gz KUGSZDUGWAHVDC-WCWDXBQESA-N 0 1 451.573 4.399 50 0 JIAAMN CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)[C@H]1CCc2ccccc21 ZINC000036408729 569775607 /nfs/dbraw/zinc/77/56/07/569775607.db2.gz PZGOCFCTIVLPKG-VWLOTQADSA-N 0 1 463.603 4.065 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000101210015 569787139 /nfs/dbraw/zinc/78/71/39/569787139.db2.gz GDFNDKPKSZGTAM-VSKRKVRLSA-N 0 1 468.868 4.244 50 0 JIAAMN COc1cc(OC)c([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1OC ZINC000101236476 569787735 /nfs/dbraw/zinc/78/77/35/569787735.db2.gz CKVGSLAKNHETNL-VXNXHJTFSA-N 0 1 494.931 4.417 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343264 569793626 /nfs/dbraw/zinc/79/36/26/569793626.db2.gz ZKZUDSGOXJNPSH-FVJVTNMWSA-N 0 1 470.356 4.041 50 0 JIAAMN CCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)n2nc(-c3ccccc3)sc2n1 ZINC000046032380 569842992 /nfs/dbraw/zinc/84/29/92/569842992.db2.gz DZNZSOLVLLWTBK-UHFFFAOYSA-N 0 1 450.564 4.247 50 0 JIAAMN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)C)C(C)C)c1 ZINC000105004022 569849584 /nfs/dbraw/zinc/84/95/84/569849584.db2.gz JQUBCUSRDNTMFA-QPPBQGQZSA-N 0 1 474.667 4.058 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C ZINC000169678406 569869204 /nfs/dbraw/zinc/86/92/04/569869204.db2.gz QZRYXBNOHVKRHD-ZJSXRUAMSA-N 0 1 492.657 4.138 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC(C)(C)C ZINC000169680374 569870477 /nfs/dbraw/zinc/87/04/77/569870477.db2.gz XWJZIMQTDBEEQJ-IFMALSPDSA-N 0 1 474.667 4.059 50 0 JIAAMN COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000253410000 570097523 /nfs/dbraw/zinc/09/75/23/570097523.db2.gz MSKHVEPKWGDZGJ-UZTOHYMASA-N 0 1 493.512 4.033 50 0 JIAAMN CCOc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC ZINC000253471659 570099464 /nfs/dbraw/zinc/09/94/64/570099464.db2.gz WXAKBZQHVNLFSP-QFIPXVFZSA-N 0 1 495.572 4.341 50 0 JIAAMN COC(=O)C[C@@H](c1ccccc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263585185 570170949 /nfs/dbraw/zinc/17/09/49/570170949.db2.gz GAUWFPKJEUJOAU-QYBDOPJKSA-N 0 1 463.486 4.024 50 0 JIAAMN Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc(-c3nnc[nH]3)c2)c2ccccc21 ZINC000263587391 570172115 /nfs/dbraw/zinc/17/21/15/570172115.db2.gz GIPBYSBSRXXVOZ-FQEVSTJZSA-N 0 1 460.538 4.038 50 0 JIAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)/C(=C/c1ccccc1)c1ccccc1 ZINC000001126533 194036457 /nfs/dbraw/zinc/03/64/57/194036457.db2.gz ZAVBDIVUZANCMA-PTGBLXJZSA-N 0 1 456.527 4.457 50 0 JIAAMN CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000001139155 194043663 /nfs/dbraw/zinc/04/36/63/194043663.db2.gz WMDKNXZHSUCQJN-UHFFFAOYSA-N 0 1 490.541 4.225 50 0 JIAAMN CCOc1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000003014270 194206893 /nfs/dbraw/zinc/20/68/93/194206893.db2.gz FINMJARCDLGQGB-UHFFFAOYSA-N 0 1 489.479 4.257 50 0 JIAAMN COc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)c(OC)c1 ZINC000003018949 194208134 /nfs/dbraw/zinc/20/81/34/194208134.db2.gz OVKHFOGMBOWSQB-UHFFFAOYSA-N 0 1 486.600 4.253 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCCC3)nc2c1 ZINC000003228414 194244959 /nfs/dbraw/zinc/24/49/59/194244959.db2.gz HINVGNSIHPCBBI-UHFFFAOYSA-N 0 1 475.592 4.178 50 0 JIAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1COc1ccccc1 ZINC000009883460 195011653 /nfs/dbraw/zinc/01/16/53/195011653.db2.gz ACVVDTUREZJRFC-UHFFFAOYSA-N 0 1 460.515 4.109 50 0 JIAAMN CCN(CC)c1ccc(NC(=O)c2n[nH]c3ccccc32)cc1S(=O)(=O)Nc1ccccc1OC ZINC000012600518 195045837 /nfs/dbraw/zinc/04/58/37/195045837.db2.gz QEBWNWQJQJQJMF-UHFFFAOYSA-N 0 1 493.589 4.471 50 0 JIAAMN CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)n2)cc1 ZINC000012762922 195111933 /nfs/dbraw/zinc/11/19/33/195111933.db2.gz JDGDCSJBOGPQNH-UHFFFAOYSA-N 0 1 499.662 4.248 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1 ZINC000012786238 195128224 /nfs/dbraw/zinc/12/82/24/195128224.db2.gz CEDKVYMFSDPXJG-QHCPKHFHSA-N 0 1 451.611 4.066 50 0 JIAAMN O=C(CN1CCC(C(=O)c2ccccc2)CC1)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000012799769 195138568 /nfs/dbraw/zinc/13/85/68/195138568.db2.gz QGMDWMOMKQPKKN-UHFFFAOYSA-N 0 1 455.602 4.079 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)N1CCCC1 ZINC000012801490 195139201 /nfs/dbraw/zinc/13/92/01/195139201.db2.gz KBWKFPRRCOSCMK-GOTSBHOMSA-N 0 1 477.630 4.051 50 0 JIAAMN Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@H]4CCOC4)N4CCOCC4)c23)cc1 ZINC000012858191 195158449 /nfs/dbraw/zinc/15/84/49/195158449.db2.gz QWGBPGOTLDUCCK-LPHOPBHVSA-N 0 1 489.439 4.270 50 0 JIAAMN O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCCc1c[nH]c2ccccc12 ZINC000012893718 195174369 /nfs/dbraw/zinc/17/43/69/195174369.db2.gz GPSVDZLFXDBGSC-UHFFFAOYSA-N 0 1 454.482 4.385 50 0 biogenic JIAAMN Cc1ccc([C@H](NCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2cccs2)cc1 ZINC000012905765 195179588 /nfs/dbraw/zinc/17/95/88/195179588.db2.gz RFNHONDNTOGJSW-NDEPHWFRSA-N 0 1 490.673 4.135 50 0 JIAAMN CSc1ccc(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 ZINC000020782836 195224885 /nfs/dbraw/zinc/22/48/85/195224885.db2.gz MRTWUVZRNMPVHK-ABYGYWHVSA-N 0 1 491.701 4.082 50 0 JIAAMN Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)n1C ZINC000020989792 195261686 /nfs/dbraw/zinc/26/16/86/195261686.db2.gz IXTKUHBDJFDATP-UHFFFAOYSA-N 0 1 463.909 4.351 50 0 JIAAMN COc1cccc(-c2cc(C3=NN(C(C)=O)[C@@H](/C(Br)=C/c4ccccc4)O3)[nH]n2)c1 ZINC000021151747 195283298 /nfs/dbraw/zinc/28/32/98/195283298.db2.gz PTMWMTFTUDYQDN-IFNMQTAJSA-N 0 1 467.323 4.388 50 0 JIAAMN COc1ccc(NC(=O)c2cncc(NS(=O)(=O)c3ccc(Br)cc3)c2)c(C)c1 ZINC000021931802 195335194 /nfs/dbraw/zinc/33/51/94/195335194.db2.gz OMUYZVOVSQBILY-UHFFFAOYSA-N 0 1 476.352 4.214 50 0 JIAAMN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478409 195343766 /nfs/dbraw/zinc/34/37/66/195343766.db2.gz DDZDRMVUVWFONB-AREMUKBSSA-N 0 1 461.606 4.375 50 0 JIAAMN CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000057478409 195343768 /nfs/dbraw/zinc/34/37/68/195343768.db2.gz DDZDRMVUVWFONB-AREMUKBSSA-N 0 1 461.606 4.375 50 0 JIAAMN Cc1cc(CN2CCSCC2)ccc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000058315771 195377281 /nfs/dbraw/zinc/37/72/81/195377281.db2.gz KPCSDRQIRDURIO-UHFFFAOYSA-N 0 1 452.624 4.426 50 0 JIAAMN Cc1nc([C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)c2ccccc2)n[nH]1 ZINC000058324479 195377551 /nfs/dbraw/zinc/37/75/51/195377551.db2.gz LGAQQFAERHYQEU-JOCHJYFZSA-N 0 1 475.622 4.030 50 0 JIAAMN CCOC(=O)[C@H]1CCC[N@H+]([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccccc2)C1 ZINC000102894108 130376194 /nfs/dbraw/zinc/37/61/94/130376194.db2.gz BLGQMYDGVKXJQL-FUHWJXTLSA-N 0 1 452.536 4.121 50 0 JIAAMN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 ZINC000014532099 518051623 /nfs/dbraw/zinc/05/16/23/518051623.db2.gz SWBMDLLBHJECRY-UHFFFAOYSA-N 0 1 473.976 4.315 50 0 JIAAMN CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(Sc2ccc(C(=O)NC(C)C)cn2)cc1 ZINC000033138334 519714413 /nfs/dbraw/zinc/71/44/13/519714413.db2.gz ALWNMEJNHXJJOY-UHFFFAOYSA-N 0 1 498.630 4.439 50 0 JIAAMN CCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(CC)CC3)n2)cc1 ZINC000036038581 519891518 /nfs/dbraw/zinc/89/15/18/519891518.db2.gz SBZJFHLOLSRGHQ-UHFFFAOYSA-N 0 1 461.635 4.328 50 0 JIAAMN CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)N3CCN(C4CCCCC4)CC3)c2C1 ZINC000065000165 520274688 /nfs/dbraw/zinc/27/46/88/520274688.db2.gz RPXFAHIKHBFMIZ-UHFFFAOYSA-N 0 1 479.596 4.222 50 0 JIAAMN CCCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000033122335 521335536 /nfs/dbraw/zinc/33/55/36/521335536.db2.gz XIWDWHKFBFTIMR-UHFFFAOYSA-N 0 1 499.618 4.354 50 0 JIAAMN CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccc(Br)cc3[nH]2)CC1 ZINC000033071254 521489356 /nfs/dbraw/zinc/48/93/56/521489356.db2.gz ATZCBLPIEIORIB-UHFFFAOYSA-N 0 1 457.372 4.257 50 0 JIAAMN CCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(c3ccccc3)CC2)s1 ZINC000008597317 521502312 /nfs/dbraw/zinc/50/23/12/521502312.db2.gz UYWIPRBZYQJTOA-UHFFFAOYSA-N 0 1 474.634 4.344 50 0 JIAAMN CCN1CCN(Cc2nc3cc(NC(=O)COc4ccc(C(C)(C)C)cc4)ccc3n2C)CC1 ZINC000022804415 521689573 /nfs/dbraw/zinc/68/95/73/521689573.db2.gz QPTROYXNJNFVKB-UHFFFAOYSA-N 0 1 463.626 4.026 50 0 JIAAMN COC(=O)c1c(NCCCN2CCN(c3ccccc3)CC2)onc1-c1ccc(Cl)cc1 ZINC000033269063 521775930 /nfs/dbraw/zinc/77/59/30/521775930.db2.gz XVBDBOZNEBZAGT-UHFFFAOYSA-N 0 1 454.958 4.406 50 0 JIAAMN COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014989353 521783495 /nfs/dbraw/zinc/78/34/95/521783495.db2.gz IGFZEAXUZDIWBQ-ICSRJNTNSA-N 0 1 468.619 4.126 50 0 JIAAMN CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H](N(C)Cc1nc3ccccc3s1)CC2 ZINC000014741454 521929617 /nfs/dbraw/zinc/92/96/17/521929617.db2.gz LIKOQDCUBJADEC-IBGZPJMESA-N 0 1 459.619 4.084 50 0 JIAAMN COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cccc(-c3ccccc3C)c1)CC2 ZINC000014966046 522018886 /nfs/dbraw/zinc/01/88/86/522018886.db2.gz IXTPMRVSACEDBJ-UHFFFAOYSA-N 0 1 497.595 4.414 50 0 JIAAMN COc1cc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)cc(OC)c1OC ZINC000033306732 522754676 /nfs/dbraw/zinc/75/46/76/522754676.db2.gz YULVFDGHUJKGGG-UHFFFAOYSA-N 0 1 451.570 4.198 50 0 JIAAMN COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCO)ccc1OCCC(C)C ZINC000008606606 522933859 /nfs/dbraw/zinc/93/38/59/522933859.db2.gz KWYWJDLKQKCSAO-AREMUKBSSA-N 0 1 479.577 4.452 50 0 JIAAMN CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCN(Cc3cccc4ccccc43)CC2)c1 ZINC000016839144 523486349 /nfs/dbraw/zinc/48/63/49/523486349.db2.gz LNHFTAIWONPIBH-UHFFFAOYSA-N 0 1 491.595 4.270 50 0 JIAAMN CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 ZINC000014996135 523952443 /nfs/dbraw/zinc/95/24/43/523952443.db2.gz LUQCRXKLJXSOBS-RUZDIDTESA-N 0 1 488.661 4.263 50 0 JIAAMN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(C)cc4)c(=O)c3c2)cc1 ZINC000008595125 523996073 /nfs/dbraw/zinc/99/60/73/523996073.db2.gz GKCYFXLQWQRMBS-UHFFFAOYSA-N 0 1 475.570 4.130 50 0 aggregator JIAAMN COc1ccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)NCCc3cnc[nH]3)cc2)cc1 ZINC000033252302 524127670 /nfs/dbraw/zinc/12/76/70/524127670.db2.gz CPVGXMLOTMDRLS-UHFFFAOYSA-N 0 1 498.612 4.476 50 0 JIAAMN Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)c2)c1 ZINC000021869854 524693920 /nfs/dbraw/zinc/69/39/20/524693920.db2.gz MSGGBYUVGLHZSI-XMMPIXPASA-N 0 1 451.592 4.137 50 0 JIAAMN Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4ccc(F)cc4)n[nH]3)no2)cc1C ZINC000033270968 525040574 /nfs/dbraw/zinc/04/05/74/525040574.db2.gz JQRWNIWZEMVQKU-UHFFFAOYSA-N 0 1 452.515 4.474 50 0 JIAAMN Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2c1 ZINC000006181464 525270873 /nfs/dbraw/zinc/27/08/73/525270873.db2.gz XWMSIJUDDRVRAM-ULYRPOKDSA-N 0 1 467.591 4.192 50 0 JIAAMN 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ZINC000012543378 556019463 /nfs/dbraw/zinc/01/94/63/556019463.db2.gz XZENOYRWVZFWTH-SANMLTNESA-N 0 1 456.590 4.247 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 ZINC000023236787 556033047 /nfs/dbraw/zinc/03/30/47/556033047.db2.gz BWEZXIWVBXTWAD-LEWJYISDSA-N 0 1 466.409 4.176 50 0 JIAAMN O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000012552489 556035698 /nfs/dbraw/zinc/03/56/98/556035698.db2.gz NRKBTDDDQRBZAM-UHFFFAOYSA-N 0 1 474.174 4.139 50 0 JIAAMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000015879999 556051779 /nfs/dbraw/zinc/05/17/79/556051779.db2.gz JFTNUTDSDSXUGC-UHFFFAOYSA-N 0 1 453.926 4.391 50 0 JIAAMN COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 ZINC000023485802 556075387 /nfs/dbraw/zinc/07/53/87/556075387.db2.gz RTGSJXCUAHLLBR-GOTSBHOMSA-N 0 1 490.069 4.153 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)N1CCCC1 ZINC000023538510 556077147 /nfs/dbraw/zinc/07/71/47/556077147.db2.gz 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COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC ZINC000018080990 556284722 /nfs/dbraw/zinc/28/47/22/556284722.db2.gz RCRXMLUHTZJIIZ-OYRHQHFDSA-N 0 1 474.513 4.072 50 0 JIAAMN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 ZINC000013099870 556299227 /nfs/dbraw/zinc/29/92/27/556299227.db2.gz RNNNTUQYRAGSCD-XMMPIXPASA-N 0 1 493.976 4.220 50 0 JIAAMN Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 ZINC000013099842 556299239 /nfs/dbraw/zinc/29/92/39/556299239.db2.gz CSBVNVSCDSRATE-XMMPIXPASA-N 0 1 493.976 4.220 50 0 JIAAMN NC(=O)COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000027664565 556303598 /nfs/dbraw/zinc/30/35/98/556303598.db2.gz PBOLCUZNKSXOHB-RUZDIDTESA-N 0 1 488.931 4.045 50 0 JIAAMN CCN1CCN(c2ccc(Cl)cc2NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC1 ZINC000019204415 556333896 /nfs/dbraw/zinc/33/38/96/556333896.db2.gz AQQDNKZXAOLAPI-UHFFFAOYSA-N 0 1 463.365 4.072 50 0 JIAAMN COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000013134828 556364635 /nfs/dbraw/zinc/36/46/35/556364635.db2.gz PNNVAUVCAOLDRV-UHFFFAOYSA-N 0 1 459.531 4.463 50 0 JIAAMN COc1cc(OC)c(C2=CCN(C[C@@H](O)CO[C@@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000032860414 556514641 /nfs/dbraw/zinc/51/46/41/556514641.db2.gz VXTSVLCIBCNHMM-ZJSXRUAMSA-N 0 1 453.579 4.257 50 0 JIAAMN C[C@@H]1Cc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc2N1S(C)(=O)=O ZINC000032933121 556548496 /nfs/dbraw/zinc/54/84/96/556548496.db2.gz UHKDUAAZGZSNLM-CQSZACIVSA-N 0 1 464.522 4.332 50 0 JIAAMN CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)c3ccc(F)cc3)cc2c1=O ZINC000006181379 569588547 /nfs/dbraw/zinc/58/85/47/569588547.db2.gz QOEYFPKFOOPTBP-UHFFFAOYSA-N 0 1 473.570 4.145 50 0 JIAAMN Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2)c1 ZINC000006296682 569588996 /nfs/dbraw/zinc/58/89/96/569588996.db2.gz QKFYVGVBNIWPJZ-UHFFFAOYSA-N 0 1 479.602 4.282 50 0 JIAAMN CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O ZINC000006296678 569589054 /nfs/dbraw/zinc/58/90/54/569589054.db2.gz FOWJVLZSWREOMO-UHFFFAOYSA-N 0 1 485.606 4.014 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2c(OC)cccc2OC)c1 ZINC000057222806 569594755 /nfs/dbraw/zinc/59/47/55/569594755.db2.gz JFGNCLBNYVXGLG-UHFFFAOYSA-N 0 1 489.572 4.065 50 0 JIAAMN Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000008717933 569596894 /nfs/dbraw/zinc/59/68/94/569596894.db2.gz NFEFJRUBDLAVLW-UHFFFAOYSA-N 0 1 465.560 4.270 50 0 JIAAMN COC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000057415038 569600471 /nfs/dbraw/zinc/60/04/71/569600471.db2.gz PKKQBXZUQNMBDD-HSZRJFAPSA-N 0 1 453.970 4.076 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3cccc(F)c3)CC2)c1 ZINC000032961997 569602647 /nfs/dbraw/zinc/60/26/47/569602647.db2.gz YWPIIAMZLTUYFG-UHFFFAOYSA-N 0 1 497.592 4.264 50 0 JIAAMN Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061999436 569609991 /nfs/dbraw/zinc/60/99/91/569609991.db2.gz RWNBUDDSJWRTSN-OMICENBGSA-N 0 1 463.537 4.010 50 0 biogenic JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999500 569610032 /nfs/dbraw/zinc/61/00/32/569610032.db2.gz XBCMMKRMULIZBL-KGEIDKFYSA-N 0 1 483.593 4.380 50 0 biogenic JIAAMN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CNC3(c4ccc(F)cc4)CCC3)C2=O)cc1 ZINC000062591942 569612518 /nfs/dbraw/zinc/61/25/18/569612518.db2.gz QSJAOWFNWORHSC-UHFFFAOYSA-N 0 1 489.547 4.265 50 0 JIAAMN O=C(Nc1nc(-c2ccccc2OC(F)F)n[nH]1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000062625960 569613656 /nfs/dbraw/zinc/61/36/56/569613656.db2.gz CCEDPYDADOIQKZ-UHFFFAOYSA-N 0 1 489.438 4.122 50 0 JIAAMN Cc1cccc(CNC(=O)c2n[nH]c3c2CN(C(=O)Cc2ccc(Cl)cc2Cl)CC3)c1 ZINC000034797359 569660979 /nfs/dbraw/zinc/66/09/79/569660979.db2.gz BDGMPGRJTVSHDO-UHFFFAOYSA-N 0 1 457.361 4.082 50 0 JIAAMN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)sc1C ZINC000065097657 569661330 /nfs/dbraw/zinc/66/13/30/569661330.db2.gz SCRKHQPKINBOAA-UHFFFAOYSA-N 0 1 460.581 4.014 50 0 JIAAMN CCCC(=O)N1CCCN(C(=O)[C@H](C)N2CCc3sccc3[C@@H]2c2ccccc2C)CC1 ZINC000034830373 569663832 /nfs/dbraw/zinc/66/38/32/569663832.db2.gz LSWKODPASKEENZ-CPJSRVTESA-N 0 1 453.652 4.254 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)C(=O)C3CCCCC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831835 569664342 /nfs/dbraw/zinc/66/43/42/569664342.db2.gz NDOSZOVERUFDND-UHFFFAOYSA-N 0 1 485.648 4.017 50 0 JIAAMN COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)C1CCCCC1 ZINC000034834531 569664820 /nfs/dbraw/zinc/66/48/20/569664820.db2.gz SFHUWYQVGCYKEG-UHFFFAOYSA-N 0 1 485.648 4.017 50 0 JIAAMN COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)Nc1ccc(Br)c(C)c1 ZINC000065116010 569666210 /nfs/dbraw/zinc/66/62/10/569666210.db2.gz MVBCRLLHVBVVMI-UHFFFAOYSA-N 0 1 494.367 4.489 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000065116664 569666556 /nfs/dbraw/zinc/66/65/56/569666556.db2.gz QHMJPYYKUSZVMP-UHFFFAOYSA-N 0 1 466.972 4.187 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137407 569668203 /nfs/dbraw/zinc/66/82/03/569668203.db2.gz YYMSMAODNKPGEG-UHFFFAOYSA-N 0 1 479.027 4.456 50 0 JIAAMN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067205064 569677649 /nfs/dbraw/zinc/67/76/49/569677649.db2.gz RNRYTNBHPRHCAA-DEOSSOPVSA-N 0 1 467.997 4.466 50 0 JIAAMN COc1cc(-c2cc(C(=O)N3CC(c4nc(-c5cccc(Cl)c5)no4)C3)n[nH]2)cc(OC)c1OC ZINC000070637127 569695499 /nfs/dbraw/zinc/69/54/99/569695499.db2.gz VICJPXMEDJSFBS-UHFFFAOYSA-N 0 1 495.923 4.046 50 0 JIAAMN O=C([O-])[C@@H](CC(=O)Nc1ccccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000071285478 569696245 /nfs/dbraw/zinc/69/62/45/569696245.db2.gz XHBPPGHGTQJTAG-DEOSSOPVSA-N 0 1 457.574 4.123 50 0 JIAAMN CC(C)OCCC[N@@H+](C)C1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000035450852 569696709 /nfs/dbraw/zinc/69/67/09/569696709.db2.gz YNYHCJNHEKOIIR-UHFFFAOYSA-N 0 1 453.583 4.353 50 0 JIAAMN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@H](c1ccc(C(=O)N(C)c3ccccc3)cc1)CC(=O)N2 ZINC000072405791 569703907 /nfs/dbraw/zinc/70/39/07/569703907.db2.gz FUWCXUCFUJOIHV-LJQANCHMSA-N 0 1 478.516 4.247 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035851912 569716752 /nfs/dbraw/zinc/71/67/52/569716752.db2.gz UUOSSWBURFOJPQ-FVJVTNMWSA-N 0 1 470.356 4.041 50 0 JIAAMN CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871397 569718607 /nfs/dbraw/zinc/71/86/07/569718607.db2.gz XOVIIFHZYVUAEM-PZJWPPBQSA-N 0 1 451.920 4.358 50 0 JIAAMN COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)[nH]c2c1 ZINC000096115535 569734405 /nfs/dbraw/zinc/73/44/05/569734405.db2.gz UKIKGGCPRGWISI-QGZVFWFLSA-N 0 1 481.460 4.457 50 0 biogenic JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H](O)COCC(C)C ZINC000036301507 569759025 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NHQNNUIMAWCMNL-QGZVFWFLSA-N 0 1 477.995 4.074 50 0 JIAAMN COc1ccc(-c2nn(C)c3sc(C(=O)N4CCN(C5CCCCC5)CC4)cc23)cc1OC ZINC000020233726 555725001 /nfs/dbraw/zinc/72/50/01/555725001.db2.gz ZRMBGJAKOVICAV-UHFFFAOYSA-N 0 1 468.623 4.410 50 0 JIAAMN O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014184991 555726486 /nfs/dbraw/zinc/72/64/86/555726486.db2.gz ULOXYWZYOCXWQY-NRFANRHFSA-N 0 1 468.667 4.117 50 0 JIAAMN CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 ZINC000014542087 555832644 /nfs/dbraw/zinc/83/26/44/555832644.db2.gz YGROIVYOOBGSMX-UHFFFAOYSA-N 0 1 460.603 4.082 50 0 JIAAMN COc1ccc(CN2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cc1O ZINC000011912562 555861382 /nfs/dbraw/zinc/86/13/82/555861382.db2.gz BBZGDQKFJQPZHJ-UHFFFAOYSA-N 0 1 477.580 4.257 50 0 JIAAMN CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCOC)cc1OCC ZINC000011914923 555865562 /nfs/dbraw/zinc/86/55/62/555865562.db2.gz MOHOZSKLQCCNOD-VWLOTQADSA-N 0 1 465.550 4.470 50 0 JIAAMN COc1ccc(NC(=O)CCc2nnc(-c3ccccc3)o2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000022131682 555880041 /nfs/dbraw/zinc/88/00/41/555880041.db2.gz DWUOUSVOEUKRFL-UHFFFAOYSA-N 0 1 496.520 4.256 50 0 JIAAMN Cc1ccc(-n2ncc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)c2-n2cccc2)cc1 ZINC000015681279 555950344 /nfs/dbraw/zinc/95/03/44/555950344.db2.gz UHTMHXFGNHAERL-UHFFFAOYSA-N 0 1 486.595 4.053 50 0 JIAAMN CCOc1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)O[C@@H](C)C2 ZINC000022959102 555993789 /nfs/dbraw/zinc/99/37/89/555993789.db2.gz OZHSMARHXCSXAX-LBPRGKRZSA-N 0 1 496.372 4.062 50 0 JIAAMN COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)ccc1C ZINC000012526391 555994794 /nfs/dbraw/zinc/99/47/94/555994794.db2.gz ACVHOBVAKAQXRM-QFIPXVFZSA-N 0 1 497.617 4.354 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)N2CCCCC2)cc1 ZINC000012528525 555997161 /nfs/dbraw/zinc/99/71/61/555997161.db2.gz MSUIAFXHVPJCPW-XMMPIXPASA-N 0 1 479.650 4.328 50 0 JIAAMN COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)N2CCCCC2)cc1 ZINC000012528526 555997276 /nfs/dbraw/zinc/99/72/76/555997276.db2.gz MSUIAFXHVPJCPW-DEOSSOPVSA-N 0 1 479.650 4.328 50 0 JIAAMN CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)c(C(=O)OCC)c1C ZINC000012532639 556003579 /nfs/dbraw/zinc/00/35/79/556003579.db2.gz WFEWZBIVKHUBRH-UHFFFAOYSA-N 0 1 491.591 4.416 50 0 JIAAMN Cc1cc(NC(=O)C[C@H](C)CC2=Nc3ccccc3S(=O)(=O)N2)ccc1Br ZINC000015826847 556013850 /nfs/dbraw/zinc/01/38/50/556013850.db2.gz ZQZYYTLREUDHRI-GFCCVEGCSA-N 0 1 450.358 4.134 50 0 JIAAMN COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000023129094 556018581 /nfs/dbraw/zinc/01/85/81/556018581.db2.gz MTSXHBVVRJOOHV-NRFANRHFSA-N 0 1 486.016 4.100 50 0 JIAAMN COc1ccc(-c2cnc3ncnn3c2N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000023462348 556073136 /nfs/dbraw/zinc/07/31/36/556073136.db2.gz NOOLDIQCWQSZLM-UHFFFAOYSA-N 0 1 456.594 4.420 50 0 JIAAMN Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000012578125 556076910 /nfs/dbraw/zinc/07/69/10/556076910.db2.gz ZMLWJWJTZUFOMM-UHFFFAOYSA-N 0 1 463.603 4.190 50 0 JIAAMN CCOc1ccc(C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1OC ZINC000023692707 556083519 /nfs/dbraw/zinc/08/35/19/556083519.db2.gz BPJBDQLEALNBFW-UHFFFAOYSA-N 0 1 474.510 4.295 50 0 JIAAMN CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC)c(I)c2)N3)C1 ZINC000015947125 556084744 /nfs/dbraw/zinc/08/47/44/556084744.db2.gz DUQJMKZDFJUZQN-MRXNPFEDSA-N 0 1 469.348 4.168 50 0 JIAAMN CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016000963 556105683 /nfs/dbraw/zinc/10/56/83/556105683.db2.gz ZKYGSPSZRQWGMK-NZCWTCFWSA-N 0 1 458.901 4.495 50 0 JIAAMN CC(=O)[C@@H]1C(C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000016000963 556105685 /nfs/dbraw/zinc/10/56/85/556105685.db2.gz ZKYGSPSZRQWGMK-NZCWTCFWSA-N 0 1 458.901 4.495 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)N1CCCC1 ZINC000023980726 556109591 /nfs/dbraw/zinc/10/95/91/556109591.db2.gz FJCKIFJIDGQLSF-FGZHOGPDSA-N 0 1 490.069 4.153 50 0 JIAAMN Cc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4F)cc3)CC2)cc1 ZINC000024528296 556134668 /nfs/dbraw/zinc/13/46/68/556134668.db2.gz XFCDRLSIOCEDBN-UHFFFAOYSA-N 0 1 481.593 4.283 50 0 JIAAMN COc1ccc(CN(C)CCc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)c(OC)c1OC ZINC000024574421 556136778 /nfs/dbraw/zinc/13/67/78/556136778.db2.gz RPFJLILLBVFFLU-CQSZACIVSA-N 0 1 456.612 4.099 50 0 JIAAMN O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000012918963 556137886 /nfs/dbraw/zinc/13/78/86/556137886.db2.gz AAYKRWSQWKTMNX-IBGZPJMESA-N 0 1 478.618 4.059 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2csc(-c3cccc(OC)c3OC)n2)N2CCCC2)c1 ZINC000012921248 556139857 /nfs/dbraw/zinc/13/98/57/556139857.db2.gz RJOPSJAUPUWJEJ-OAQYLSRUSA-N 0 1 467.591 4.403 50 0 JIAAMN Cc1cc(O)c([C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccc1 ZINC000016993589 556197687 /nfs/dbraw/zinc/19/76/87/556197687.db2.gz VIHXWFYSHSUFCQ-NDEPHWFRSA-N 0 1 466.585 4.217 50 0 JIAAMN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cccc(C(F)(F)F)c2)c1 ZINC000013031446 556227946 /nfs/dbraw/zinc/22/79/46/556227946.db2.gz RRMJIUAQZGKXMU-INIZCTEOSA-N 0 1 471.545 4.334 50 0 JIAAMN COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)ccc2C)cn1 ZINC000017296844 556252195 /nfs/dbraw/zinc/25/21/95/556252195.db2.gz UTAINHAPRDHIDQ-UHFFFAOYSA-N 0 1 491.953 4.122 50 0 JIAAMN Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4C)cc3C2=O)c1 ZINC000026567467 556257206 /nfs/dbraw/zinc/25/72/06/556257206.db2.gz XSBJFECXEYIKAK-UHFFFAOYSA-N 0 1 482.584 4.417 50 0 JIAAMN CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1C ZINC000013097251 556293322 /nfs/dbraw/zinc/29/33/22/556293322.db2.gz SMXAWRINIJSZEB-UHFFFAOYSA-N 0 1 495.601 4.078 50 0 JIAAMN CCCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCO)cc1OCC ZINC000027749215 556305633 /nfs/dbraw/zinc/30/56/33/556305633.db2.gz SANHGKVKYQCWNZ-VWLOTQADSA-N 0 1 465.550 4.206 50 0 JIAAMN CCN1CCN([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2)CC1 ZINC000019796749 556374623 /nfs/dbraw/zinc/37/46/23/556374623.db2.gz MVCYETIHHVNOIA-JOCHJYFZSA-N 0 1 483.410 4.213 50 0 JIAAMN CC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032096307 556415595 /nfs/dbraw/zinc/41/55/95/556415595.db2.gz OZKYNSLINDNIKP-JOCHJYFZSA-N 0 1 478.549 4.099 50 0 JIAAMN O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000032781203 556494128 /nfs/dbraw/zinc/49/41/28/556494128.db2.gz CVMKCRZJMQIAQD-HXUWFJFHSA-N 0 1 455.002 4.365 50 0 JIAAMN CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cnccn3)cc2C)c(Br)c1 ZINC000032932324 556547524 /nfs/dbraw/zinc/54/75/24/556547524.db2.gz ZKZZMNLUYJBNMA-UHFFFAOYSA-N 0 1 492.351 4.317 50 0 JIAAMN CN(CC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1)CC(=O)Nc1ccccc1C(F)(F)F ZINC000032934517 556549893 /nfs/dbraw/zinc/54/98/93/556549893.db2.gz KVALJGZXBCBRHT-UHFFFAOYSA-N 0 1 473.377 4.110 50 0 JIAAMN COC(=O)c1c([N-]C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CC[N@@H+](C)C2 ZINC000008686651 562952890 /nfs/dbraw/zinc/95/28/90/562952890.db2.gz LKOZNHZMRNVGKZ-UHFFFAOYSA-N 0 1 495.445 4.185 50 0 JIAAMN COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CCN(Cc3ccccc3)CC2)cc1OC ZINC000054284515 563205886 /nfs/dbraw/zinc/20/58/86/563205886.db2.gz DQBIMMDGCPNLKL-UHFFFAOYSA-N 0 1 457.578 4.353 50 0 JIAAMN CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc2c1=O ZINC000006181383 569588494 /nfs/dbraw/zinc/58/84/94/569588494.db2.gz NEDOAHOXFPFHMS-UHFFFAOYSA-N 0 1 469.607 4.232 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999510 569609921 /nfs/dbraw/zinc/60/99/21/569609921.db2.gz BEBJGIOVLZEART-GSHUMDDJSA-N 0 1 469.566 4.071 50 0 biogenic JIAAMN C[C@@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CCN(C)CC1 ZINC000062588328 569612218 /nfs/dbraw/zinc/61/22/18/569612218.db2.gz VHENCGQXGJGONX-GOSISDBHSA-N 0 1 480.609 4.060 50 0 JIAAMN CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)cc2C(=O)[O-])cc1 ZINC000063620114 569615685 /nfs/dbraw/zinc/61/56/85/569615685.db2.gz ZLDGKPDORSVAMV-UHFFFAOYSA-N 0 1 497.592 4.209 50 0 JIAAMN Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)nc2c1 ZINC000033026233 569621092 /nfs/dbraw/zinc/62/10/92/569621092.db2.gz HEIMSFMXGBEYEL-UHFFFAOYSA-N 0 1 473.526 4.374 50 0 JIAAMN CCn1c2c(C(=O)Nc3ccc(F)c(Cl)c3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835964 569636683 /nfs/dbraw/zinc/63/66/83/569636683.db2.gz DACMRUQPGMDIPR-UHFFFAOYSA-N 0 1 479.943 4.119 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Oc3ncccc3C(=O)NC3CCCC3)cc2)c1 ZINC000065074569 569657167 /nfs/dbraw/zinc/65/71/67/569657167.db2.gz KPPUNBAYBIPBMU-UHFFFAOYSA-N 0 1 497.573 4.364 50 0 JIAAMN CC(C)N1CCN(C(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(Cl)c4)no3)CC2)CC1 ZINC000065130697 569667317 /nfs/dbraw/zinc/66/73/17/569667317.db2.gz CDKDZENKSVOTBM-UHFFFAOYSA-N 0 1 495.027 4.221 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2 ZINC000035372699 569683107 /nfs/dbraw/zinc/68/31/07/569683107.db2.gz VQVQSXBFCULKPR-UHFFFAOYSA-N 0 1 454.571 4.219 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)c(OC)c1)C(c1ccccc1)=N2 ZINC000035372906 569683252 /nfs/dbraw/zinc/68/32/52/569683252.db2.gz MQCYHOPFVBVBGY-UHFFFAOYSA-N 0 1 466.607 4.089 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)ccc1OC)C(c1ccccc1)=N2 ZINC000035372922 569683444 /nfs/dbraw/zinc/68/34/44/569683444.db2.gz ZLCVRNYMCXOSPC-UHFFFAOYSA-N 0 1 466.607 4.089 50 0 JIAAMN COc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 ZINC000035372959 569683551 /nfs/dbraw/zinc/68/35/51/569683551.db2.gz VAXYRWSRIIVNIK-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286728 569684059 /nfs/dbraw/zinc/68/40/59/569684059.db2.gz DCCUAOKNCQZTHA-AREMUKBSSA-N 0 1 491.588 4.054 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3C)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286987 569684399 /nfs/dbraw/zinc/68/43/99/569684399.db2.gz CLSGAXMQXVCEQK-VWLOTQADSA-N 0 1 494.661 4.019 50 0 JIAAMN CN(C)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1Br ZINC000071972629 569699399 /nfs/dbraw/zinc/69/93/99/569699399.db2.gz ADDQUKONPLLTEW-UHFFFAOYSA-N 0 1 494.224 4.103 50 0 JIAAMN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(=O)N2 ZINC000072404888 569703881 /nfs/dbraw/zinc/70/38/81/569703881.db2.gz HPLXFNLEYXUIPV-LJQANCHMSA-N 0 1 479.500 4.119 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc(O)c(OC)c2)cc1 ZINC000085875555 569715949 /nfs/dbraw/zinc/71/59/49/569715949.db2.gz XMHDDNVFRFTCAV-MRXNPFEDSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN O=C(NCc1ccncc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000035871427 569718715 /nfs/dbraw/zinc/71/87/15/569718715.db2.gz LSNMGCOHUAYBRJ-ZCYQVOJMSA-N 0 1 498.524 4.419 50 0 JIAAMN COCCCN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000095864076 569729271 /nfs/dbraw/zinc/72/92/71/569729271.db2.gz 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CCSc1nnc2c(n1)O[C@@H](C(=O)c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 ZINC000001118737 194032019 /nfs/dbraw/zinc/03/20/19/194032019.db2.gz AXZBUDAOFNUKID-IBGZPJMESA-N 0 1 473.352 4.435 50 0 JIAAMN CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c(c1)oc(=O)n3C)c1ccccc21 ZINC000001320760 194084226 /nfs/dbraw/zinc/08/42/26/194084226.db2.gz AIBLSHNJXBPSPW-UHFFFAOYSA-N 0 1 450.472 4.343 50 0 JIAAMN Cc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1C ZINC000001410932 194116784 /nfs/dbraw/zinc/11/67/84/194116784.db2.gz RXDYJXRRGFECHD-UHFFFAOYSA-N 0 1 488.201 4.426 50 0 JIAAMN Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c2)c(C)c1 ZINC000003204340 194238695 /nfs/dbraw/zinc/23/86/95/194238695.db2.gz YNBSSBNRDINQBO-UHFFFAOYSA-N 0 1 477.630 4.499 50 0 JIAAMN COc1cc2c(cc1OC)CN(C(=O)CSC1=NN(c3ccccc3C)C(=S)C1)CC2 ZINC000009429251 194771923 /nfs/dbraw/zinc/77/19/23/194771923.db2.gz HILRCACKRYGRCW-UHFFFAOYSA-N 0 1 455.605 4.181 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccccc3C[NH+](C)C)c2)c1 ZINC000009917334 195022996 /nfs/dbraw/zinc/02/29/96/195022996.db2.gz BJCOYDDYJRCHAJ-UHFFFAOYSA-N 0 1 451.592 4.096 50 0 JIAAMN COc1ccc(-c2csc(NC(=O)CSc3nc(-c4cccs4)n[nH]3)n2)c(OC)c1 ZINC000009949979 195032743 /nfs/dbraw/zinc/03/27/43/195032743.db2.gz BIHIMEVVNZWNDL-UHFFFAOYSA-N 0 1 459.578 4.405 50 0 JIAAMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cc2)cc1C ZINC000012605096 195050055 /nfs/dbraw/zinc/05/00/55/195050055.db2.gz LLVNQTRRBWKRLG-DEOSSOPVSA-N 0 1 451.592 4.137 50 0 JIAAMN CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C(C)C)cc2)CC1 ZINC000012608732 195052963 /nfs/dbraw/zinc/05/29/63/195052963.db2.gz KGSZUNKVSJJHSG-UHFFFAOYSA-N 0 1 498.693 4.379 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)N2CCCC2)cc1 ZINC000012643058 195072426 /nfs/dbraw/zinc/07/24/26/195072426.db2.gz FXFOUSNCHSDVHA-JOCHJYFZSA-N 0 1 486.041 4.283 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 ZINC000012769473 195116444 /nfs/dbraw/zinc/11/64/44/195116444.db2.gz JYSOTSZHYCITSS-ZEQRLZLVSA-N 0 1 477.630 4.051 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCC1 ZINC000012770440 195117290 /nfs/dbraw/zinc/11/72/90/195117290.db2.gz YFRVTCNTHQBLCT-HSZRJFAPSA-N 0 1 470.013 4.154 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCC1 ZINC000012773430 195119241 /nfs/dbraw/zinc/11/92/41/195119241.db2.gz MBGQDAYHYVWINC-IBGZPJMESA-N 0 1 494.642 4.148 50 0 JIAAMN CSc1ccc(C[C@@]2(CCC(=O)N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1 ZINC000020782829 195224987 /nfs/dbraw/zinc/22/49/87/195224987.db2.gz MRTWUVZRNMPVHK-IRPSRAIASA-N 0 1 491.701 4.082 50 0 JIAAMN Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2cccc(Br)c2)c(C)n1C ZINC000021030554 195269651 /nfs/dbraw/zinc/26/96/51/195269651.db2.gz IDAICAVOSBGVMV-UHFFFAOYSA-N 0 1 468.417 4.077 50 0 JIAAMN COc1ccc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCOC(C)C)cc1OC ZINC000021148634 195281792 /nfs/dbraw/zinc/28/17/92/195281792.db2.gz CBUBWPQOGHREDN-VWLOTQADSA-N 0 1 465.550 4.468 50 0 JIAAMN Cc1c(F)cccc1NC(=O)c1cncc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000021931797 195335320 /nfs/dbraw/zinc/33/53/20/195335320.db2.gz QJKPVPQTUPFKAR-UHFFFAOYSA-N 0 1 464.316 4.345 50 0 JIAAMN CCOCCC[N@@H+](C)C1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000096399339 130076641 /nfs/dbraw/zinc/07/66/41/130076641.db2.gz HGJNYCKGDPBGEZ-UHFFFAOYSA-N 0 1 457.546 4.103 50 0 JIAAMN CC(C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000036309771 519635919 /nfs/dbraw/zinc/63/59/19/519635919.db2.gz UDJULOJWXUQQCD-OFNKIYASSA-N 0 1 492.657 4.278 50 0 JIAAMN CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O ZINC000012456725 519708623 /nfs/dbraw/zinc/70/86/23/519708623.db2.gz MRRNPYDEWLUQBR-UHFFFAOYSA-N 0 1 492.664 4.086 50 0 JIAAMN CCCCC(=O)Nc1ccc2nc(N3CC[NH+](Cc4ccccc4OC)CC3)cc(C(=O)[O-])c2c1 ZINC000033260694 519915062 /nfs/dbraw/zinc/91/50/62/519915062.db2.gz ZZDRMQQZRNEOHF-UHFFFAOYSA-N 0 1 476.577 4.393 50 0 JIAAMN CCOC(=O)C(O)(CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl)C(=O)OCC ZINC000012338633 520433694 /nfs/dbraw/zinc/43/36/94/520433694.db2.gz OPDOVDCQEGPFQU-UHFFFAOYSA-N 0 1 455.290 4.216 50 0 JIAAMN CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2c1=O ZINC000006181041 520471148 /nfs/dbraw/zinc/47/11/48/520471148.db2.gz BLWIGSXNGAPPMZ-UHFFFAOYSA-N 0 1 455.580 4.006 50 0 JIAAMN CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(n2)sc(C(=O)OC)c3NC(=O)c2ccoc2)C1 ZINC000014993643 520527645 /nfs/dbraw/zinc/52/76/45/520527645.db2.gz MBTMHTWFKXMQLO-MRXNPFEDSA-N 0 1 498.605 4.009 50 0 JIAAMN CCOC(=O)c1c(C)c(CCC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1C ZINC000064970592 521392278 /nfs/dbraw/zinc/39/22/78/521392278.db2.gz BTTURRQLWVJOFI-UHFFFAOYSA-N 0 1 474.045 4.433 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000036309222 521537728 /nfs/dbraw/zinc/53/77/28/521537728.db2.gz JQUDEFAMVSQVAS-GGAORHGYSA-N 0 1 474.667 4.059 50 0 JIAAMN CCOC(=O)c1sc2nc(C)nc(N3CCN(CCSc4ccccc4)CC3)c2c1C ZINC000040135239 521619025 /nfs/dbraw/zinc/61/90/25/521619025.db2.gz 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ZINC000023119133 556012867 /nfs/dbraw/zinc/01/28/67/556012867.db2.gz BRYJWNRWPZJKFI-HXUWFJFHSA-N 0 1 483.929 4.458 50 0 JIAAMN COc1ccc(C(=O)N2C3CCC2CC3)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000012557239 556044922 /nfs/dbraw/zinc/04/49/22/556044922.db2.gz FDOQTEVRRHDCQM-UHFFFAOYSA-N 0 1 465.369 4.026 50 0 JIAAMN CC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 ZINC000012583932 556081384 /nfs/dbraw/zinc/08/13/84/556081384.db2.gz SLKBYLGGCTYSDO-UHFFFAOYSA-N 0 1 466.515 4.104 50 0 JIAAMN CN(C1CCN(C)CC1)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 ZINC000012692043 556102448 /nfs/dbraw/zinc/10/24/48/556102448.db2.gz GEWHPOVJLKSEKP-UHFFFAOYSA-N 0 1 493.629 4.086 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000015997093 556103599 /nfs/dbraw/zinc/10/35/99/556103599.db2.gz VCYCGVRFGVUJDQ-QPXQOZNCSA-N 0 1 489.881 4.098 50 0 JIAAMN CCN1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000024022664 556116649 /nfs/dbraw/zinc/11/66/49/556116649.db2.gz JRUBSNDIMJVVDA-SANMLTNESA-N 0 1 463.647 4.359 50 0 JIAAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000024193076 556126441 /nfs/dbraw/zinc/12/64/41/556126441.db2.gz OEHLFVKUCDVADZ-SFHVURJKSA-N 0 1 498.582 4.268 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)N1CCCC1 ZINC000013026820 556219535 /nfs/dbraw/zinc/21/95/35/556219535.db2.gz QBWJZPOZNYKHDY-RUZDIDTESA-N 0 1 499.677 4.215 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1 ZINC000017271442 556250175 /nfs/dbraw/zinc/25/01/75/556250175.db2.gz GYBWSWKGFPTGKC-UHFFFAOYSA-N 0 1 475.567 4.228 50 0 JIAAMN Cn1c2ccccc2n(CC(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1=O ZINC000026130394 556250182 /nfs/dbraw/zinc/25/01/82/556250182.db2.gz LAWGPVFUJUKHPT-QFIPXVFZSA-N 0 1 479.462 4.141 50 0 JIAAMN CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1 ZINC000017307262 556255138 /nfs/dbraw/zinc/25/51/38/556255138.db2.gz PMKARLRZSBEZLY-UHFFFAOYSA-N 0 1 471.583 4.193 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)Cc2c[nH]c3ccccc23)c1 ZINC000026738060 556260194 /nfs/dbraw/zinc/26/01/94/556260194.db2.gz FVONFQXSBSHQSU-UHFFFAOYSA-N 0 1 465.531 4.167 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)c(OC)c1OC ZINC000017779156 556266210 /nfs/dbraw/zinc/26/62/10/556266210.db2.gz PUYIJNAEWMWCFW-IMSXRSKXSA-N 0 1 494.931 4.417 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000017950703 556272510 /nfs/dbraw/zinc/27/25/10/556272510.db2.gz RFOHBWLXJKQNSB-AFFVTSBVSA-N 0 1 489.934 4.019 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000018024574 556277654 /nfs/dbraw/zinc/27/76/54/556277654.db2.gz CADHDHHYHAECGR-ZRBLBEILSA-N 0 1 464.905 4.408 50 0 JIAAMN Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)N(C)C)c2)c1 ZINC000027677687 556304090 /nfs/dbraw/zinc/30/40/90/556304090.db2.gz TVWCKPUXLFESAD-NRFANRHFSA-N 0 1 457.621 4.198 50 0 JIAAMN Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)n2)cc1C ZINC000028292792 556329326 /nfs/dbraw/zinc/32/93/26/556329326.db2.gz IQSCEVUHIHNWQP-OAQYLSRUSA-N 0 1 450.608 4.258 50 0 JIAAMN COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1 ZINC000028843471 556342902 /nfs/dbraw/zinc/34/29/02/556342902.db2.gz ZGWLKMMVPAWSBW-UHFFFAOYSA-N 0 1 476.552 4.237 50 0 JIAAMN COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)N2CCCCC2)cc1 ZINC000029850520 556358718 /nfs/dbraw/zinc/35/87/18/556358718.db2.gz NBBWTBIZRZLOEA-QFIPXVFZSA-N 0 1 483.613 4.065 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000032820058 556504202 /nfs/dbraw/zinc/50/42/02/556504202.db2.gz REVBVZHUYSNHBR-KRWDZBQOSA-N 0 1 489.594 4.082 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)cc1Cl ZINC000032944001 556556274 /nfs/dbraw/zinc/55/62/74/556556274.db2.gz ZWQKCXAIWGEDNC-LBPRGKRZSA-N 0 1 483.011 4.395 50 0 JIAAMN COc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000032947117 556562513 /nfs/dbraw/zinc/56/25/13/556562513.db2.gz SAQFEBLBZSTNIE-UHFFFAOYSA-N 0 1 463.509 4.107 50 0 JIAAMN Cc1ccc(-n2c3nc(SCC(=O)NCc4ccccc4)[nH]c(=O)c3sc2=S)cc1 ZINC000032948587 556564335 /nfs/dbraw/zinc/56/43/35/556564335.db2.gz ZKUGZVFRZMYDHS-UHFFFAOYSA-N 0 1 454.602 4.222 50 0 JIAAMN COc1cc([C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc(OC)c1OC ZINC000008683100 562951648 /nfs/dbraw/zinc/95/16/48/562951648.db2.gz DNASQQILRLLVLP-DNQXCXABSA-N 0 1 486.524 4.082 50 0 JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000008684621 562952174 /nfs/dbraw/zinc/95/21/74/562952174.db2.gz PHLSBOHMJKEABJ-KALPRAJFSA-N 0 1 452.485 4.388 50 0 JIAAMN Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)cc1C ZINC000008574733 569592021 /nfs/dbraw/zinc/59/20/21/569592021.db2.gz QXSNISBBRWMNPA-UHFFFAOYSA-N 0 1 476.558 4.477 50 0 JIAAMN COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4cccc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000061999420 569610053 /nfs/dbraw/zinc/61/00/53/569610053.db2.gz GFPWAQIHWBGSEM-BAAZAXTHSA-N 0 1 493.563 4.018 50 0 biogenic JIAAMN O=C(CSc1ncnc2c1sc1cccc(F)c12)NCCN1CCN(Cc2ccccc2)CC1 ZINC000033010211 569616617 /nfs/dbraw/zinc/61/66/17/569616617.db2.gz ZQGPNQBYWBRPBS-UHFFFAOYSA-N 0 1 495.649 4.010 50 0 JIAAMN Cc1sc(-c2nc(-c3cccc(Cl)c3)no2)cc1S(=O)(=O)NCCN1CCC(C)CC1 ZINC000064450519 569617027 /nfs/dbraw/zinc/61/70/27/569617027.db2.gz HRKPEGMECFMSAG-UHFFFAOYSA-N 0 1 481.043 4.437 50 0 JIAAMN CCOc1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000064557830 569618327 /nfs/dbraw/zinc/61/83/27/569618327.db2.gz VVRBQQNJLIFRNU-QFIPXVFZSA-N 0 1 465.527 4.425 50 0 JIAAMN CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3c(C)cc(C)cc3C)[nH]c2=O)cc1 ZINC000064592046 569622254 /nfs/dbraw/zinc/62/22/54/569622254.db2.gz FRWHRZUDAPSWKZ-UHFFFAOYSA-N 0 1 471.604 4.233 50 0 JIAAMN Cc1cc(C)n2ncc(-c3ccc(C)c(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)c3)c2n1 ZINC000033298063 569622533 /nfs/dbraw/zinc/62/25/33/569622533.db2.gz PCWJVBCVSIBTCY-UHFFFAOYSA-N 0 1 489.645 4.264 50 0 JIAAMN COc1ccc2[nH]cc([C@@H](O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000033352430 569625146 /nfs/dbraw/zinc/62/51/46/569625146.db2.gz ZZFLEMPMVQJSPH-SXOMAYOGSA-N 0 1 481.552 4.106 50 0 biogenic JIAAMN O=C(Nc1ccc(N2CCCN(Cc3cccnc3)CC2)nc1)c1ccccc1C(F)(F)F ZINC000034681958 569643731 /nfs/dbraw/zinc/64/37/31/569643731.db2.gz KXXZXENGRNZMFM-UHFFFAOYSA-N 0 1 455.484 4.460 50 0 JIAAMN CCN1CCN(c2c(CN(C(=O)c3ccc(C)cc3)C3CC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831244 569664224 /nfs/dbraw/zinc/66/42/24/569664224.db2.gz MAGDBEYWCNGQLK-UHFFFAOYSA-N 0 1 457.622 4.436 50 0 JIAAMN CCN1CCN(c2c(CN(Cc3ccccn3)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836389 569665381 /nfs/dbraw/zinc/66/53/81/569665381.db2.gz BOBIEUHLBXUBLN-UHFFFAOYSA-N 0 1 450.606 4.267 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000065116496 569666309 /nfs/dbraw/zinc/66/63/09/569666309.db2.gz WQGFAWUUPPFEFQ-UHFFFAOYSA-N 0 1 486.497 4.162 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000065116567 569666515 /nfs/dbraw/zinc/66/65/15/569666515.db2.gz BYYKYESHZWYCDO-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1cc(C)ccc1C ZINC000065116719 569666685 /nfs/dbraw/zinc/66/66/85/569666685.db2.gz KICLDGLZGXIXBU-UHFFFAOYSA-N 0 1 460.581 4.150 50 0 JIAAMN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205061 569677656 /nfs/dbraw/zinc/67/76/56/569677656.db2.gz RNRYTNBHPRHCAA-XMMPIXPASA-N 0 1 467.997 4.466 50 0 JIAAMN COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)cc1Cl ZINC000035372931 569683568 /nfs/dbraw/zinc/68/35/68/569683568.db2.gz ZGGWEINBTMGZLO-UHFFFAOYSA-N 0 1 474.989 4.483 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2cc(OC)c(O)c(OC)c2)cc1 ZINC000085875049 569715713 /nfs/dbraw/zinc/71/57/13/569715713.db2.gz UNCCDSZDFVRSIM-MRXNPFEDSA-N 0 1 490.464 4.338 50 0 biogenic JIAAMN COc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000089614449 569719157 /nfs/dbraw/zinc/71/91/57/569719157.db2.gz MZQCURYEAJHCMI-UHFFFAOYSA-N 0 1 464.540 4.053 50 0 JIAAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000095346132 569722168 /nfs/dbraw/zinc/72/21/68/569722168.db2.gz JBORHJLCHNCQBK-ZLNRFVROSA-N 0 1 464.905 4.495 50 0 JIAAMN O=c1cc2c(c3oc(-c4ccccc4)cc(O)c1-3)[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2 ZINC000096115909 569734793 /nfs/dbraw/zinc/73/47/93/569734793.db2.gz LRMIYTBJTRTORH-INIZCTEOSA-N 0 1 451.434 4.448 50 0 biogenic JIAAMN CC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340101 569763605 /nfs/dbraw/zinc/76/36/05/569763605.db2.gz FYEUWWQWJMXZLV-XMMPIXPASA-N 0 1 460.622 4.082 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)CN1CCOCC1 ZINC000036346396 569769771 /nfs/dbraw/zinc/76/97/71/569769771.db2.gz KNWAEAHSAYPZQA-XMMPIXPASA-N 0 1 482.600 4.017 50 0 JIAAMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 ZINC000100843355 569772165 /nfs/dbraw/zinc/77/21/65/569772165.db2.gz MKMDREFEKUFLHQ-ZNTNEXAZSA-N 0 1 455.536 4.229 50 0 JIAAMN CN1CCN(c2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3cccc(Cl)c3)n2)CC1 ZINC000037359039 569783733 /nfs/dbraw/zinc/78/37/33/569783733.db2.gz UEPFKLWJGXTSDN-UHFFFAOYSA-N 0 1 454.365 4.123 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000101168363 569785641 /nfs/dbraw/zinc/78/56/41/569785641.db2.gz XNAWUXHNKFQZPE-VSKRKVRLSA-N 0 1 450.878 4.105 50 0 JIAAMN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2O)C[C@H]1c1ccc(C(C)C)cc1 ZINC000101765593 569804473 /nfs/dbraw/zinc/80/44/73/569804473.db2.gz NBDUSHRNMBNLDP-FQEVSTJZSA-N 0 1 480.952 4.096 50 0 JIAAMN COc1ccc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(F)cc5)nc-4c3c2)cc1OC ZINC000101828831 569805524 /nfs/dbraw/zinc/80/55/24/569805524.db2.gz SAMLTKCNZFZCII-UHFFFAOYSA-N 0 1 458.449 4.227 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102724333 569817601 /nfs/dbraw/zinc/81/76/01/569817601.db2.gz MCLUSCOJDLOQOY-YPAWHYETSA-N 0 1 450.878 4.105 50 0 JIAAMN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000102763264 569822473 /nfs/dbraw/zinc/82/24/73/569822473.db2.gz FNFXCVJZAPCFJI-JQYIIUTOSA-N 0 1 488.540 4.380 50 0 JIAAMN O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc4c3CCCC4)cc21 ZINC000040450401 569828345 /nfs/dbraw/zinc/82/83/45/569828345.db2.gz BKOTVRGNROETRS-UHFFFAOYSA-N 0 1 475.408 4.428 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)c3ccccc3/C(=C/NC[C@@H](c3ccccc3)N(C)C)C2=O)cc1 ZINC000103004010 569831470 /nfs/dbraw/zinc/83/14/70/569831470.db2.gz QSXNYFKASJRZJW-UEWRSKAFSA-N 0 1 483.568 4.284 50 0 JIAAMN CCCC(=O)OC[C@@H](O)CN(Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984447 569848566 /nfs/dbraw/zinc/84/85/66/569848566.db2.gz AUAJDPWEJLRFCX-JTHBVZDNSA-N 0 1 474.985 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CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c2c(c1=O)CCCC2 ZINC000046027791 523610796 /nfs/dbraw/zinc/61/07/96/523610796.db2.gz ZIMBUMBSMFZRJD-UHFFFAOYSA-N 0 1 473.982 4.272 50 0 JIAAMN CN1CCN(c2cc(-c3ccccc3)nc(SCc3cccc(C(=O)N4CCCC4)c3)n2)CC1 ZINC000036038712 523921848 /nfs/dbraw/zinc/92/18/48/523921848.db2.gz JGTMXURCRTYDED-UHFFFAOYSA-N 0 1 473.646 4.424 50 0 JIAAMN COc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COCc2ccccc2)cc1OC ZINC000036095866 524014740 /nfs/dbraw/zinc/01/47/40/524014740.db2.gz MLISGACYGYSOIP-QHCPKHFHSA-N 0 1 465.546 4.012 50 0 JIAAMN COc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000033255790 524021424 /nfs/dbraw/zinc/02/14/24/524021424.db2.gz ASSRJZQZMFMKMI-SFTDATJTSA-N 0 1 478.570 4.324 50 0 JIAAMN COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1OC ZINC000014983218 524024964 /nfs/dbraw/zinc/02/49/64/524024964.db2.gz OAXYZCWKEVEEJO-UHFFFAOYSA-N 0 1 496.629 4.123 50 0 JIAAMN Cc1cccc(C)c1NC(=O)CCc1nc(CSc2nc(-c3cccc(F)c3)n[nH]2)no1 ZINC000033270942 524271150 /nfs/dbraw/zinc/27/11/50/524271150.db2.gz GSDICCTVIVIOBK-UHFFFAOYSA-N 0 1 452.515 4.474 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cc2nc(-c3ccccc3)oc2C)c1 ZINC000022753292 524644216 /nfs/dbraw/zinc/64/42/16/524644216.db2.gz QPYGAVIMMRHMOH-UHFFFAOYSA-N 0 1 493.541 4.346 50 0 JIAAMN COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 ZINC000022933181 524828342 /nfs/dbraw/zinc/82/83/42/524828342.db2.gz GDOZMCVDHCCGRE-UHFFFAOYSA-N 0 1 452.382 4.157 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCCc4ccccc4)CCC3)cc2)c1 ZINC000033277497 524878200 /nfs/dbraw/zinc/87/82/00/524878200.db2.gz FIIJADKUPQKLNH-UHFFFAOYSA-N 0 1 494.613 4.285 50 0 JIAAMN C[C@@H](NC(=O)c1ccc(CN(CCO)Cc2ccccc2)[nH]c1=O)c1cccc2ccccc21 ZINC000014957941 525324660 /nfs/dbraw/zinc/32/46/60/525324660.db2.gz TXJRFGPLNHXWBO-HXUWFJFHSA-N 0 1 455.558 4.014 50 0 JIAAMN Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4F)CC3)c(C(=O)[O-])c2)cc1C ZINC000033253238 525605918 /nfs/dbraw/zinc/60/59/18/525605918.db2.gz CZTSZJCUIAXZPB-UHFFFAOYSA-N 0 1 497.592 4.264 50 0 JIAAMN COc1cccc(CN(C[C@H](O)COc2ccccc2)C[C@@H]2CC(c3ccc(F)cc3)=NO2)c1 ZINC000036146856 525923845 /nfs/dbraw/zinc/92/38/45/525923845.db2.gz WYVSJIRABXPAHG-OZXSUGGESA-N 0 1 464.537 4.269 50 0 JIAAMN CSc1ccc2cc(CNCc3cccnc3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 ZINC000014889636 526081847 /nfs/dbraw/zinc/08/18/47/526081847.db2.gz IVHRBDIXYHDMCR-OAQYLSRUSA-N 0 1 459.571 4.248 50 0 JIAAMN Cc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)[nH]c2c1 ZINC000012475883 526255334 /nfs/dbraw/zinc/25/53/34/526255334.db2.gz JGAHNFOBGQWCGT-UHFFFAOYSA-N 0 1 450.486 4.458 50 0 JIAAMN Cc1csc(-c2cc(S(=O)(=O)Nc3cccc(Cl)c3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307623 526300764 /nfs/dbraw/zinc/30/07/64/526300764.db2.gz SRLXZFUTZAYRRP-UHFFFAOYSA-N 0 1 479.027 4.387 50 0 JIAAMN O=C([O-])c1cc(NC(=O)c2ccccc2F)ccc1N1CC[NH+](Cc2ccccc2F)CC1 ZINC000033078822 526351731 /nfs/dbraw/zinc/35/17/31/526351731.db2.gz LYKWOODIYVIMBR-UHFFFAOYSA-N 0 1 451.473 4.238 50 0 JIAAMN Cc1nnc2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 ZINC000016363482 526410044 /nfs/dbraw/zinc/41/00/44/526410044.db2.gz AVGYUAWSVVKZBG-UHFFFAOYSA-N 0 1 462.557 4.139 50 0 JIAAMN Cc1sc2nc(CN(C[C@@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C ZINC000036204642 526890984 /nfs/dbraw/zinc/89/09/84/526890984.db2.gz UJNFASIJFSPMDQ-OAQYLSRUSA-N 0 1 455.624 4.314 50 0 JIAAMN O=C1Nc2ccc(Cl)cc2[C@]12N[C@H](Cc1ccccc1)[C@H]1C(=O)N(C3CCCCCC3)C(=O)[C@H]12 ZINC000020517950 527089005 /nfs/dbraw/zinc/08/90/05/527089005.db2.gz GUNBQMLEIIYJJG-IQXSCUCBSA-N 0 1 477.992 4.026 50 0 JIAAMN Cn1c2cc(NS(=O)(=O)c3ccc(F)c(F)c3)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941198 527096568 /nfs/dbraw/zinc/09/65/68/527096568.db2.gz OKQGLNXIFOKMON-UHFFFAOYSA-N 0 1 479.505 4.246 50 0 JIAAMN O=C1c2n[nH]c(-c3ccccc3O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1CCCO ZINC000008606563 527120037 /nfs/dbraw/zinc/12/00/37/527120037.db2.gz SOASHBZWUBXFGG-AREMUKBSSA-N 0 1 455.514 4.289 50 0 JIAAMN CCCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 ZINC000002709406 554297085 /nfs/dbraw/zinc/29/70/85/554297085.db2.gz CUUVKJBUUPSEOL-UHFFFAOYSA-N 0 1 454.552 4.407 50 0 JIAAMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)C1 ZINC000006577318 554552660 /nfs/dbraw/zinc/55/26/60/554552660.db2.gz QAEDBZFLINADKW-FQEVSTJZSA-N 0 1 496.995 4.093 50 0 JIAAMN Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1 ZINC000008752105 554653872 /nfs/dbraw/zinc/65/38/72/554653872.db2.gz PMYLPJVJIZPZMI-UHFFFAOYSA-N 0 1 452.562 4.247 50 0 JIAAMN COc1ccc(C(=O)NCCc2cccs2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000008826179 554715426 /nfs/dbraw/zinc/71/54/26/554715426.db2.gz YKYRXMNDJSZGHN-UHFFFAOYSA-N 0 1 495.420 4.293 50 0 JIAAMN CCOCCCN1C(=O)c2n[nH]c(-c3ccccc3O)c2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000008845542 554743127 /nfs/dbraw/zinc/74/31/27/554743127.db2.gz LRSCAPXMIRQWQD-DEOSSOPVSA-N 0 1 451.523 4.161 50 0 JIAAMN COc1ccc(-c2c(C)oc3cc(OCCN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 ZINC000008878571 554773991 /nfs/dbraw/zinc/77/39/91/554773991.db2.gz BNNGYPJGSHPZJA-IRLDBZIGSA-N 0 1 498.579 4.437 50 0 biogenic JIAAMN CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCOC)ccc1O ZINC000009123998 554914638 /nfs/dbraw/zinc/91/46/38/554914638.db2.gz LIEACXYXNMYZQE-QFIPXVFZSA-N 0 1 457.914 4.040 50 0 JIAAMN CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCOC)ccc1O ZINC000009123997 554914670 /nfs/dbraw/zinc/91/46/70/554914670.db2.gz LIEACXYXNMYZQE-JOCHJYFZSA-N 0 1 457.914 4.040 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)cc1Cl ZINC000009152521 554940685 /nfs/dbraw/zinc/94/06/85/554940685.db2.gz INTIKHMRMHPZKW-CYBMUJFWSA-N 0 1 464.971 4.236 50 0 JIAAMN CCCN1c2ccc(NS(=O)(=O)c3ccccc3Br)cc2OCC(C)(C)C1=O ZINC000009167457 554951819 /nfs/dbraw/zinc/95/18/19/554951819.db2.gz QTJLLVQMSHRRCX-UHFFFAOYSA-N 0 1 467.385 4.412 50 0 JIAAMN O=c1[nH]c2ccccc2nc1-c1cc(Br)ccc1NS(=O)(=O)c1ccccc1 ZINC000009260564 555034973 /nfs/dbraw/zinc/03/49/73/555034973.db2.gz HGPLSRHRTZKEPH-UHFFFAOYSA-N 0 1 456.321 4.153 50 0 JIAAMN Cc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@@H]3c3ccccc3)[nH]c2c1 ZINC000009290342 555064900 /nfs/dbraw/zinc/06/49/00/555064900.db2.gz QNAQZWXJLCUGEU-XMMPIXPASA-N 0 1 492.626 4.195 50 0 JIAAMN CCOc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCCOC(C)C)ccc1O ZINC000009409111 555173023 /nfs/dbraw/zinc/17/30/23/555173023.db2.gz QPOBKGPHWPUBML-XMMPIXPASA-N 0 1 451.523 4.247 50 0 JIAAMN Cc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)[nH]c2c1 ZINC000009491624 555269668 /nfs/dbraw/zinc/26/96/68/555269668.db2.gz DZEKOQYNVNAANM-UHFFFAOYSA-N 0 1 465.000 4.040 50 0 JIAAMN Cc1noc(C)c1COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1 ZINC000009493282 555275084 /nfs/dbraw/zinc/27/50/84/555275084.db2.gz WHCFLDDGLNRORQ-UHFFFAOYSA-N 0 1 468.985 4.457 50 0 JIAAMN CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2c1=O ZINC000009495507 555279993 /nfs/dbraw/zinc/27/99/93/555279993.db2.gz PYRLFXNDQXXZCG-DEOSSOPVSA-N 0 1 496.633 4.149 50 0 biogenic JIAAMN COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)N2CCCC2)cc1 ZINC000009495486 555280031 /nfs/dbraw/zinc/28/00/31/555280031.db2.gz XLAXXRHUMXGWGI-SANMLTNESA-N 0 1 482.584 4.020 50 0 JIAAMN Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000009540932 555334147 /nfs/dbraw/zinc/33/41/47/555334147.db2.gz YOSXFWGUFXFRDE-UHFFFAOYSA-N 0 1 478.340 4.226 50 0 JIAAMN COc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCCC2)cc1 ZINC000009544600 555336123 /nfs/dbraw/zinc/33/61/23/555336123.db2.gz QGITYMVFZJHSEH-DQEYMECFSA-N 0 1 491.657 4.441 50 0 JIAAMN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl ZINC000009569513 555367905 /nfs/dbraw/zinc/36/79/05/555367905.db2.gz LSRZBQGDBIXWOI-UHFFFAOYSA-N 0 1 480.970 4.421 50 0 JIAAMN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1 ZINC000013850441 555634472 /nfs/dbraw/zinc/63/44/72/555634472.db2.gz HQZSAWRRZOLBMH-UHFFFAOYSA-N 0 1 450.969 4.070 50 0 JIAAMN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 ZINC000013946280 555658103 /nfs/dbraw/zinc/65/81/03/555658103.db2.gz LDOZHKZCMQJDSH-UHFFFAOYSA-N 0 1 460.603 4.144 50 0 JIAAMN C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 ZINC000014093740 555686140 /nfs/dbraw/zinc/68/61/40/555686140.db2.gz MWWKCNQHNWELJB-CQSZACIVSA-N 0 1 453.445 4.235 50 0 JIAAMN COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000014094315 555686434 /nfs/dbraw/zinc/68/64/34/555686434.db2.gz NOMYVWMAUZBNEL-UHFFFAOYSA-N 0 1 465.575 4.344 50 0 JIAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCC(=O)NCc4ccccc4Cl)c3=O)c2c1 ZINC000020330521 555775972 /nfs/dbraw/zinc/77/59/72/555775972.db2.gz NNDJUAMQBVKMFY-UHFFFAOYSA-N 0 1 456.955 4.299 50 0 JIAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)N4CCc5ccccc5C4)c3=O)c2c1 ZINC000020331572 555776955 /nfs/dbraw/zinc/77/69/55/555776955.db2.gz SNRCOOPRGPTHGE-UHFFFAOYSA-N 0 1 462.575 4.304 50 0 JIAAMN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000011558195 555787476 /nfs/dbraw/zinc/78/74/76/555787476.db2.gz KBIRXBDSLVJPRC-QUCCMNQESA-N 0 1 452.382 4.294 50 0 JIAAMN CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000020569642 555823315 /nfs/dbraw/zinc/82/33/15/555823315.db2.gz UNHDMKYXEVRWIF-UHFFFAOYSA-N 0 1 484.534 4.447 50 0 JIAAMN CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](NCc1cc(-c3ccccc3)on1)CC2 ZINC000014538581 555828273 /nfs/dbraw/zinc/82/82/73/555828273.db2.gz WRRLPQOPKKTVGK-OAQYLSRUSA-N 0 1 461.610 4.467 50 0 JIAAMN COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H]3c3nc4ccc(F)cc4[nH]3)CCC(=O)N2)c(F)c1 ZINC000011912119 555860256 /nfs/dbraw/zinc/86/02/56/555860256.db2.gz KFHYPGNGQVUOCJ-NVQXNPDNSA-N 0 1 482.531 4.185 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(C/C=C\c3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000015276262 555891995 /nfs/dbraw/zinc/89/19/95/555891995.db2.gz CASZFFVHSFVPFL-MQKGUBBWSA-N 0 1 497.982 4.393 50 0 JIAAMN COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n2)cc1 ZINC000012139665 555915921 /nfs/dbraw/zinc/91/59/21/555915921.db2.gz WMKOCYXTSJRZFY-JOCHJYFZSA-N 0 1 475.574 4.424 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cn4ccc(C)cc4n3)ccc2OC)cc1 ZINC000015704770 555952557 /nfs/dbraw/zinc/95/25/57/555952557.db2.gz VODQQCSEVMNIQK-UHFFFAOYSA-N 0 1 480.546 4.103 50 0 JIAAMN Cc1cc2c(cc1S(=O)(=O)NCC1CCN(Cc3cccc(F)c3)CC1)[nH]c1c2C(=O)CCC1 ZINC000015733822 555979529 /nfs/dbraw/zinc/97/95/29/555979529.db2.gz PWNSVFFEIOWXSO-UHFFFAOYSA-N 0 1 483.609 4.325 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)cc3OC)ccc2Cl)cc1 ZINC000012526410 555995095 /nfs/dbraw/zinc/99/50/95/555995095.db2.gz LGTKCGUFAJEYNA-UHFFFAOYSA-N 0 1 490.965 4.348 50 0 JIAAMN COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000023119083 556012839 /nfs/dbraw/zinc/01/28/39/556012839.db2.gz OBNAKOJNFHXKKP-QFIPXVFZSA-N 0 1 493.537 4.122 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc4cccnc43)ccc2OC)cc1 ZINC000012541804 556016450 /nfs/dbraw/zinc/01/64/50/556016450.db2.gz FTJXGNYLQWQZIE-UHFFFAOYSA-N 0 1 463.515 4.305 50 0 JIAAMN COc1ccc(NC(=O)c2ccoc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000012544824 556021133 /nfs/dbraw/zinc/02/11/33/556021133.db2.gz RZBIQJDAPAENNB-UHFFFAOYSA-N 0 1 451.298 4.104 50 0 JIAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(COc2ccccc2)cc1 ZINC000012552202 556035024 /nfs/dbraw/zinc/03/50/24/556035024.db2.gz AKUIEODMUMECEE-UHFFFAOYSA-N 0 1 460.515 4.109 50 0 JIAAMN O=C1CCCCCN1Cc1nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=S)o1 ZINC000023249110 556035191 /nfs/dbraw/zinc/03/51/91/556035191.db2.gz FWTFCWFTWDZKPG-UHFFFAOYSA-N 0 1 491.661 4.473 50 0 JIAAMN CCCn1c(CN[C@@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012559717 556050770 /nfs/dbraw/zinc/05/07/70/556050770.db2.gz GQMLUBIJYVSEIS-FQEVSTJZSA-N 0 1 492.645 4.471 50 0 JIAAMN CC(C)c1n[nH]c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n1 ZINC000023647607 556082045 /nfs/dbraw/zinc/08/20/45/556082045.db2.gz AHSVVVHEXVHKHR-UHFFFAOYSA-N 0 1 459.167 4.394 50 0 JIAAMN CC(C)c1nc(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n[nH]1 ZINC000023647607 556082050 /nfs/dbraw/zinc/08/20/50/556082050.db2.gz AHSVVVHEXVHKHR-UHFFFAOYSA-N 0 1 459.167 4.394 50 0 JIAAMN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 ZINC000024590809 556137407 /nfs/dbraw/zinc/13/74/07/556137407.db2.gz GEQUXASLEDFZQZ-UHFFFAOYSA-N 0 1 456.542 4.083 50 0 JIAAMN C[C@H](NCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936294 556151086 /nfs/dbraw/zinc/15/10/86/556151086.db2.gz OMUYCPGUWRXVOV-NBGIEHNGSA-N 0 1 454.636 4.353 50 0 JIAAMN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)sc2c1CC[C@@H](C)C2 ZINC000012944060 556156491 /nfs/dbraw/zinc/15/64/91/556156491.db2.gz PAQJHXUIYQVKLK-HUUCEWRRSA-N 0 1 496.585 4.384 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)N2CCCCC2)cc1 ZINC000024966394 556165306 /nfs/dbraw/zinc/16/53/06/556165306.db2.gz SKKJTKKXMJRIQI-LJQANCHMSA-N 0 1 494.448 4.480 50 0 JIAAMN CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCCC1 ZINC000012976398 556169115 /nfs/dbraw/zinc/16/91/15/556169115.db2.gz FGJQWGQGQXWLKV-VQTJNVASSA-N 0 1 464.031 4.128 50 0 JIAAMN COc1ccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000016993784 556197993 /nfs/dbraw/zinc/19/79/93/556197993.db2.gz DKAZPBRMAJMMNO-GDLZYMKVSA-N 0 1 496.611 4.226 50 0 JIAAMN Cc1cc(O)c([C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1cccnc1 ZINC000016993847 556198282 /nfs/dbraw/zinc/19/82/82/556198282.db2.gz XBWYGBQWWVWREW-MUUNZHRXSA-N 0 1 466.585 4.217 50 0 JIAAMN O=C(Nc1cccc(Cn2ccnc2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000025174283 556202238 /nfs/dbraw/zinc/20/22/38/556202238.db2.gz PMFHPVDJVDWRAC-UHFFFAOYSA-N 0 1 450.495 4.124 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)N2CCCC2)c1 ZINC000013010457 556202571 /nfs/dbraw/zinc/20/25/71/556202571.db2.gz QRWAOGHNKDECMD-JOCHJYFZSA-N 0 1 455.555 4.437 50 0 JIAAMN O=C(Cn1cnc2sccc2c1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000026129907 556250193 /nfs/dbraw/zinc/25/01/93/556250193.db2.gz JTVFVCUBDDBVAF-LJQANCHMSA-N 0 1 483.475 4.259 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)N2CCCC2)cc1 ZINC000017911916 556270937 /nfs/dbraw/zinc/27/09/37/556270937.db2.gz DYIBVEMANSQFBW-AREMUKBSSA-N 0 1 470.573 4.489 50 0 JIAAMN COc1ccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 ZINC000013073300 556272664 /nfs/dbraw/zinc/27/26/64/556272664.db2.gz JELMLJTYFHYRSF-DQEYMECFSA-N 0 1 451.611 4.101 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 ZINC000027571090 556298513 /nfs/dbraw/zinc/29/85/13/556298513.db2.gz PVERPYPGUSAQLE-ZOSGKSAPSA-N 0 1 481.681 4.306 50 0 JIAAMN COc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)ccc3O)C(=O)N2Cc2cccnc2)ccc1O ZINC000027740713 556304289 /nfs/dbraw/zinc/30/42/89/556304289.db2.gz NJEHUVNHKIDSPG-HSZRJFAPSA-N 0 1 462.893 4.290 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)N(C)C)cc1OC ZINC000013113564 556318203 /nfs/dbraw/zinc/31/82/03/556318203.db2.gz GEIZSSQTXPJRCS-JOCHJYFZSA-N 0 1 464.562 4.324 50 0 JIAAMN O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000028293763 556329635 /nfs/dbraw/zinc/32/96/35/556329635.db2.gz VNECJXBXAIUDJP-UHFFFAOYSA-N 0 1 475.280 4.239 50 0 JIAAMN COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3C)CC2)cc1 ZINC000028879898 556343193 /nfs/dbraw/zinc/34/31/93/556343193.db2.gz BCBKSTZZEUVFJR-UHFFFAOYSA-N 0 1 472.589 4.407 50 0 JIAAMN CC(C)CN1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O ZINC000029955684 556360949 /nfs/dbraw/zinc/36/09/49/556360949.db2.gz VIIYRMITLYRNPG-UWJYYQICSA-N 0 1 458.484 4.292 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)N2CCCCC2)cc1 ZINC000032908095 556532113 /nfs/dbraw/zinc/53/21/13/556532113.db2.gz XBMGKWUEQBHJCN-QHCPKHFHSA-N 0 1 461.610 4.432 50 0 JIAAMN CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc(OC)c1OC ZINC000032936366 556551226 /nfs/dbraw/zinc/55/12/26/556551226.db2.gz ZZJXIEKSLHDQFK-FQEVSTJZSA-N 0 1 474.399 4.486 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)S3)cc1Cl ZINC000032943883 556556447 /nfs/dbraw/zinc/55/64/47/556556447.db2.gz YXWFGFVQGPFUQP-NSHDSACASA-N 0 1 456.973 4.005 50 0 JIAAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)n2)cc1 ZINC000032945216 556560348 /nfs/dbraw/zinc/56/03/48/556560348.db2.gz SIQPSZIEFMPUOG-UHFFFAOYSA-N 0 1 483.575 4.352 50 0 JIAAMN CCOc1ccc(-n2c3nc(SCC(=O)N4CCCC[C@@H]4C)[nH]c(=O)c3sc2=S)cc1 ZINC000032948230 556563134 /nfs/dbraw/zinc/56/31/34/556563134.db2.gz WUVBTJLZOQZQGC-ZDUSSCGKSA-N 0 1 476.649 4.397 50 0 JIAAMN COc1cccc(-n2c3nc(SCC(=O)N4CCCC[C@H]4C)[nH]c(=O)c3sc2=S)c1 ZINC000032948285 556563392 /nfs/dbraw/zinc/56/33/92/556563392.db2.gz QCDIAVLYCQMFKM-GFCCVEGCSA-N 0 1 462.622 4.006 50 0 JIAAMN COC(=O)c1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2C)c(=O)[nH]1 ZINC000032948487 556563889 /nfs/dbraw/zinc/56/38/89/556563889.db2.gz DPVCJBKMXHKBDE-UHFFFAOYSA-N 0 1 498.611 4.331 50 0 JIAAMN Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@@H](C)c3ccccc3)c(=O)c2c1 ZINC000006181453 562937115 /nfs/dbraw/zinc/93/71/15/562937115.db2.gz PSAIVCLCBCIEGP-KRWDZBQOSA-N 0 1 461.543 4.128 50 0 JIAAMN CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(Cl)cc2)n1 ZINC000008611909 562947830 /nfs/dbraw/zinc/94/78/30/562947830.db2.gz DIWTXRLJEMSFAT-UHFFFAOYSA-N 0 1 490.324 4.416 50 0 JIAAMN CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 ZINC000057222917 569594762 /nfs/dbraw/zinc/59/47/62/569594762.db2.gz LCTLKDYVAGYCRX-UHFFFAOYSA-N 0 1 473.573 4.446 50 0 JIAAMN CCn1c(CN[C@H](C)c2cccc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000057296811 569596077 /nfs/dbraw/zinc/59/60/77/569596077.db2.gz IHJDJPWJECFMCK-LJQANCHMSA-N 0 1 478.618 4.081 50 0 JIAAMN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997532 569609885 /nfs/dbraw/zinc/60/98/85/569609885.db2.gz ACXRFOZINXTJCC-MGPYLOASSA-N 0 1 478.555 4.112 50 0 biogenic JIAAMN Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4cc(C)ccc4NC3=O)[C@]23c2ccccc2NC3=O)cc1 ZINC000061997749 569609951 /nfs/dbraw/zinc/60/99/51/569609951.db2.gz PICJIFBNVOJSFY-DARZMLDPSA-N 0 1 477.564 4.318 50 0 biogenic JIAAMN COc1cccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(Cl)cc2)n(C)c(=O)n3C)c1 ZINC000064580873 569620712 /nfs/dbraw/zinc/62/07/12/569620712.db2.gz LRUOGEPIFFYZNJ-UHFFFAOYSA-N 0 1 490.006 4.491 50 0 JIAAMN CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1 ZINC000064591929 569622103 /nfs/dbraw/zinc/62/21/03/569622103.db2.gz KHLUGFACEWXWPD-UHFFFAOYSA-N 0 1 497.573 4.268 50 0 JIAAMN CCCN1CCN(C(=O)CN(C)c2nn3c(nc(-c4ccc(CC)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064703767 569624428 /nfs/dbraw/zinc/62/44/28/569624428.db2.gz QTQWDSVWJMIAHS-UHFFFAOYSA-N 0 1 497.713 4.221 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O ZINC000065011170 569648268 /nfs/dbraw/zinc/64/82/68/569648268.db2.gz DSJNAFWGWAMOLV-UHFFFAOYSA-N 0 1 496.589 4.247 50 0 JIAAMN CN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc3c2cnn3Cc2ccccc2)CC1 ZINC000034715068 569651572 /nfs/dbraw/zinc/65/15/72/569651572.db2.gz WDEHDVCUBGLTMB-UHFFFAOYSA-N 0 1 452.484 4.312 50 0 JIAAMN CCN1CCN(c2c(CN(C(=O)C3CCCC3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835624 569665118 /nfs/dbraw/zinc/66/51/18/569665118.db2.gz XRCGYOLCTUBECL-UHFFFAOYSA-N 0 1 453.606 4.143 50 0 JIAAMN CCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)Cc1ccccc1OC ZINC000034836516 569665528 /nfs/dbraw/zinc/66/55/28/569665528.db2.gz DRDDABRXBIVGDG-UHFFFAOYSA-N 0 1 465.617 4.492 50 0 JIAAMN COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000065115910 569666064 /nfs/dbraw/zinc/66/60/64/569666064.db2.gz MAQMWZPQGBZMKJ-UHFFFAOYSA-N 0 1 469.441 4.437 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137372 569668076 /nfs/dbraw/zinc/66/80/76/569668076.db2.gz JEYZHEJIVCGEEX-UHFFFAOYSA-N 0 1 465.000 4.147 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cc(C)ccc3C)cn2C)sc1C(=O)N1CCCC1 ZINC000065137408 569668227 /nfs/dbraw/zinc/66/82/27/569668227.db2.gz DEMBWMLQTUHMCU-UHFFFAOYSA-N 0 1 458.609 4.111 50 0 JIAAMN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)n(C)c2)cc1 ZINC000065137465 569668418 /nfs/dbraw/zinc/66/84/18/569668418.db2.gz CUZPUUMSSYYMPL-UHFFFAOYSA-N 0 1 486.619 4.087 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(OC)cc1)=N2 ZINC000035372766 569683378 /nfs/dbraw/zinc/68/33/78/569683378.db2.gz MCXLJVGSHGVLLK-UHFFFAOYSA-N 0 1 454.571 4.219 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286730 569684088 /nfs/dbraw/zinc/68/40/88/569684088.db2.gz DCCUAOKNCQZTHA-SANMLTNESA-N 0 1 491.588 4.054 50 0 JIAAMN CC(C)OCCC[N@@H+](C)C1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000035450846 569696764 /nfs/dbraw/zinc/69/67/64/569696764.db2.gz ZZCNUBUDCLYOHI-UHFFFAOYSA-N 0 1 471.573 4.492 50 0 JIAAMN CCNC(=O)N(CCN1CCCCC1)CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000035808321 569712076 /nfs/dbraw/zinc/71/20/76/569712076.db2.gz GUKAHKZWOQAWHF-UHFFFAOYSA-N 0 1 474.646 4.242 50 0 JIAAMN CCn1c(-c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc2cc(OC)ccc21 ZINC000095614191 569728276 /nfs/dbraw/zinc/72/82/76/569728276.db2.gz MQWJGJZJPQEAMT-UHFFFAOYSA-N 0 1 450.495 4.338 50 0 JIAAMN O[C@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095963773 569731734 /nfs/dbraw/zinc/73/17/34/569731734.db2.gz PWAMOOQDZJYARH-QHCPKHFHSA-N 0 1 458.574 4.311 50 0 JIAAMN COc1cc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c(OC)c1 ZINC000096114077 569733279 /nfs/dbraw/zinc/73/32/79/569733279.db2.gz YWRYJDJLOGSIHB-MRXNPFEDSA-N 0 1 490.464 4.338 50 0 biogenic JIAAMN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(-c6ccc(O)cc6)coc-5c43)c(=O)c2c1 ZINC000096114415 569733432 /nfs/dbraw/zinc/73/34/32/569733432.db2.gz BIRUHIUQHLZQSL-INIZCTEOSA-N 0 1 498.443 4.427 50 0 biogenic JIAAMN CCN1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4ccco4)o3)n2)CC1 ZINC000036029924 569751238 /nfs/dbraw/zinc/75/12/38/569751238.db2.gz XHMWBNOVFHWYGK-UHFFFAOYSA-N 0 1 483.638 4.324 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036346075 569768815 /nfs/dbraw/zinc/76/88/15/569768815.db2.gz LWUBUQLVWBFRGO-HSZRJFAPSA-N 0 1 482.600 4.017 50 0 JIAAMN Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(CC(C)C)C[C@@H](O)CN1CCOCC1 ZINC000036346240 569769222 /nfs/dbraw/zinc/76/92/22/569769222.db2.gz OHJCPKMAQAQPAZ-VWLOTQADSA-N 0 1 496.627 4.263 50 0 JIAAMN Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(C[C@H](O)CN1CCOCC1)CC1CC1 ZINC000036346443 569769841 /nfs/dbraw/zinc/76/98/41/569769841.db2.gz ZITXBIJBNSHSFU-RUZDIDTESA-N 0 1 494.611 4.017 50 0 JIAAMN COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2cccc(O)c2)cc1OC ZINC000100956793 569777815 /nfs/dbraw/zinc/77/78/15/569777815.db2.gz BNFLLENUFLBETF-AREMUKBSSA-N 0 1 471.513 4.293 50 0 JIAAMN Cc1nc(N2N=C(C)C(CCC(C)C)C2=O)sc1C(=O)N1CCN(c2ccccc2)CC1 ZINC000101501587 569800860 /nfs/dbraw/zinc/80/08/60/569800860.db2.gz XNVVFNOMTHCBRW-UHFFFAOYSA-N 0 1 453.612 4.202 50 0 JIAAMN O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCO2 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/nfs/dbraw/zinc/96/18/81/562961881.db2.gz YFUWEWIQAHRWQA-DEOSSOPVSA-N 0 1 493.361 4.074 50 0 JIAAMN COC(=O)c1sc2nc(CN(C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000055309233 569591467 /nfs/dbraw/zinc/59/14/67/569591467.db2.gz FVQJLMKQKURXIL-QGZVFWFLSA-N 0 1 453.564 4.173 50 0 JIAAMN CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2 ZINC000055327952 569591550 /nfs/dbraw/zinc/59/15/50/569591550.db2.gz TYTJJZPOHNXGRO-PKTZIBPZSA-N 0 1 459.681 4.349 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2OC)c1 ZINC000057222709 569594742 /nfs/dbraw/zinc/59/47/42/569594742.db2.gz JUUJHTGZOWXQJV-UHFFFAOYSA-N 0 1 459.546 4.056 50 0 JIAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2C)c1 ZINC000057222853 569594802 /nfs/dbraw/zinc/59/48/02/569594802.db2.gz PWNIUEVNAZODOG-UHFFFAOYSA-N 0 1 487.600 4.430 50 0 JIAAMN Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccccc3)ccc21 ZINC000057264435 569595178 /nfs/dbraw/zinc/59/51/78/569595178.db2.gz PERHQCCZIYMCFV-UHFFFAOYSA-N 0 1 457.553 4.329 50 0 JIAAMN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 ZINC000062165739 569610480 /nfs/dbraw/zinc/61/04/80/569610480.db2.gz AGXIRGYMZKGSSZ-AWEZNQCLSA-N 0 1 463.881 4.459 50 0 JIAAMN O=S(=O)(Nc1cccc(-n2cccn2)c1)c1c(Br)cc(F)cc1Br ZINC000062577439 569611728 /nfs/dbraw/zinc/61/17/28/569611728.db2.gz QWAPIJSBZWPJBD-UHFFFAOYSA-N 0 1 475.137 4.337 50 0 JIAAMN Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)CC1 ZINC000064093253 569616196 /nfs/dbraw/zinc/61/61/96/569616196.db2.gz WOZLYVXVNNLTBQ-INIZCTEOSA-N 0 1 452.605 4.192 50 0 JIAAMN O=C([O-])c1cc(N2CC[NH+](Cc3ccccc3F)CC2)ccc1NC(=O)c1ccccc1F ZINC000064589559 569621028 /nfs/dbraw/zinc/62/10/28/569621028.db2.gz JBRKBXHLKRKYQC-UHFFFAOYSA-N 0 1 451.473 4.238 50 0 JIAAMN CC(C)c1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1 ZINC000034682156 569643839 /nfs/dbraw/zinc/64/38/39/569643839.db2.gz MYWZFVNXTDUPPU-UHFFFAOYSA-N 0 1 468.598 4.467 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3cc(C)ccc3C)c1)NC(=O)CCC2=O ZINC000065020732 569648191 /nfs/dbraw/zinc/64/81/91/569648191.db2.gz JYNDWMDLRBNCQN-UHFFFAOYSA-N 0 1 496.589 4.301 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C2CC2)cc1Cl ZINC000065021190 569648413 /nfs/dbraw/zinc/64/84/13/569648413.db2.gz NAQZEIKSYOMGPJ-UHFFFAOYSA-N 0 1 464.971 4.192 50 0 JIAAMN CC[C@@H](C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000065074567 569657169 /nfs/dbraw/zinc/65/71/69/569657169.db2.gz RGHCNZZFYRPYPG-MRXNPFEDSA-N 0 1 485.562 4.220 50 0 JIAAMN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000065097596 569661335 /nfs/dbraw/zinc/66/13/35/569661335.db2.gz YSNOOBOPCGJYTB-UHFFFAOYSA-N 0 1 466.972 4.105 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(Cl)c3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137371 569668082 /nfs/dbraw/zinc/66/80/82/569668082.db2.gz RPMGLQYWDFXVKS-UHFFFAOYSA-N 0 1 465.000 4.147 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cc(C)cc(C)c3)cn2C)sc1C(=O)N1CCCC1 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UIZAPOUNWAUTMS-XTEPFMGCSA-N 0 1 473.592 4.056 50 0 JIAAMN CCN(Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2)C(C)(C)CO ZINC000035887365 569720815 /nfs/dbraw/zinc/72/08/15/569720815.db2.gz ASYRHHRNIIGLDS-UHFFFAOYSA-N 0 1 450.602 4.471 50 0 JIAAMN COc1ccc2occ([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(-c6ccc(O)cc6)coc-5c43)c(=O)c2c1 ZINC000096114416 569733436 /nfs/dbraw/zinc/73/34/36/569733436.db2.gz BIRUHIUQHLZQSL-MRXNPFEDSA-N 0 1 498.443 4.427 50 0 biogenic JIAAMN COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c32)c1 ZINC000096115564 569734478 /nfs/dbraw/zinc/73/44/78/569734478.db2.gz PMRKTMFGMLOKAE-GOSISDBHSA-N 0 1 472.449 4.158 50 0 biogenic JIAAMN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)cc2c1 ZINC000096116397 569735308 /nfs/dbraw/zinc/73/53/08/569735308.db2.gz PCCKPGXWXHRKFN-KRWDZBQOSA-N 0 1 481.460 4.457 50 0 biogenic JIAAMN Cc1ccc(CN2CCN(c3ccc(NC(=O)c4ccco4)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000036001671 569746062 /nfs/dbraw/zinc/74/60/62/569746062.db2.gz LYCZSYGDLSWVJW-UHFFFAOYSA-N 0 1 472.589 4.399 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)COCC(C)C)CC2)c1Cc1ccccc1F ZINC000036340390 569763840 /nfs/dbraw/zinc/76/38/40/569763840.db2.gz ZYVMRMIJMGAZOI-VWLOTQADSA-N 0 1 492.639 4.337 50 0 JIAAMN COc1ccc(OC)c([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000101030913 569780173 /nfs/dbraw/zinc/78/01/73/569780173.db2.gz ZWXHENJJFBRMMR-ZRBLBEILSA-N 0 1 464.905 4.408 50 0 JIAAMN CCc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)N3CCN(C4CCCC4)CC3)CC2)cc1 ZINC000037277349 569782274 /nfs/dbraw/zinc/78/22/74/569782274.db2.gz DDSIAHYQNAMLOC-UHFFFAOYSA-N 0 1 488.676 4.348 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000101242963 569787915 /nfs/dbraw/zinc/78/79/15/569787915.db2.gz FJIVOAWQTRMBDA-FBLLAGFSSA-N 0 1 474.513 4.072 50 0 JIAAMN O=C(NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1)c1ccc(F)cc1F ZINC000037526308 569793695 /nfs/dbraw/zinc/79/36/95/569793695.db2.gz SWTVWPPINGHEPM-UHFFFAOYSA-N 0 1 496.602 4.064 50 0 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487.603 4.097 50 0 JIAAMN CCn1c2cc(Cl)c(S(=O)(=O)Nc3ccc(Br)c(C)c3)cc2n(CC)c1=O ZINC000064775634 569627711 /nfs/dbraw/zinc/62/77/11/569627711.db2.gz XAZPTFPQLSJUFJ-UHFFFAOYSA-N 0 1 472.792 4.368 50 0 JIAAMN CCn1c2c(C(=O)NCc3ccc(C(C)C)cc3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835994 569636669 /nfs/dbraw/zinc/63/66/69/569636669.db2.gz DOROMUTWTIVKJV-UHFFFAOYSA-N 0 1 483.616 4.128 50 0 JIAAMN O=C(Nc1ccc(N2CCCN(Cc3ccccn3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681621 569643357 /nfs/dbraw/zinc/64/33/57/569643357.db2.gz YAYXNIQWIHRWOL-UHFFFAOYSA-N 0 1 455.484 4.460 50 0 JIAAMN COc1cc(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cn3)CC2)cc(OC)c1 ZINC000034681901 569643527 /nfs/dbraw/zinc/64/35/27/569643527.db2.gz DXPFCJCAUWJVCA-UHFFFAOYSA-N 0 1 482.531 4.342 50 0 JIAAMN Cc1ccc(C(=O)N2CCN(C3CCCC3)CC2)c(C2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000034724671 569652646 /nfs/dbraw/zinc/65/26/46/569652646.db2.gz FVONKYXAHDZSLR-UHFFFAOYSA-N 0 1 460.622 4.110 50 0 JIAAMN CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c(C)n2C)nc1C ZINC000065036569 569653625 /nfs/dbraw/zinc/65/36/25/569653625.db2.gz RKHKBXWVQWEEJG-UHFFFAOYSA-N 0 1 482.578 4.326 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(C)cc1 ZINC000034831254 569664087 /nfs/dbraw/zinc/66/40/87/569664087.db2.gz HKBKJJANWUPUNH-UHFFFAOYSA-N 0 1 463.601 4.432 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)C1CCCCC1 ZINC000034831255 569664204 /nfs/dbraw/zinc/66/42/04/569664204.db2.gz OWDQHTFVTJTTOK-UHFFFAOYSA-N 0 1 455.622 4.391 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1cccc(C)c1C ZINC000065116688 569666559 /nfs/dbraw/zinc/66/65/59/569666559.db2.gz RMMPGOUQGQITIX-UHFFFAOYSA-N 0 1 460.581 4.150 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000065116610 569666613 /nfs/dbraw/zinc/66/66/13/569666613.db2.gz XDQNNJVVJCCGIZ-UHFFFAOYSA-N 0 1 486.497 4.162 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(F)cc1)=N2 ZINC000035372896 569683282 /nfs/dbraw/zinc/68/32/82/569683282.db2.gz DOJGLKCBHFESRV-UHFFFAOYSA-N 0 1 454.571 4.219 50 0 JIAAMN COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl ZINC000035372924 569683559 /nfs/dbraw/zinc/68/35/59/569683559.db2.gz HHPQVJNPWNFICM-UHFFFAOYSA-N 0 1 456.999 4.344 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286939 569684310 /nfs/dbraw/zinc/68/43/10/569684310.db2.gz ATWOEFGNSAWQIG-XMMPIXPASA-N 0 1 463.603 4.369 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3ccc(C)cc3C)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286994 569684414 /nfs/dbraw/zinc/68/44/14/569684414.db2.gz RMHWPUAKIJPXRH-VWLOTQADSA-N 0 1 494.661 4.019 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)CSc2nncn2CCc2cccs2)N2CCCCC2)cc1 ZINC000069497586 569693194 /nfs/dbraw/zinc/69/31/94/569693194.db2.gz GLXGAUVXGYBKKK-JOCHJYFZSA-N 0 1 485.679 4.026 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCc1ccccc1)C2 ZINC000035871766 569718948 /nfs/dbraw/zinc/71/89/48/569718948.db2.gz SKNLHKRSODLHIS-IXCJQBJRSA-N 0 1 473.592 4.056 50 0 JIAAMN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C)cc1 ZINC000089639166 569719266 /nfs/dbraw/zinc/71/92/66/569719266.db2.gz JBBSFQFDPCKCIO-UHFFFAOYSA-N 0 1 466.968 4.259 50 0 JIAAMN CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(Br)cc1 ZINC000095946213 569730936 /nfs/dbraw/zinc/73/09/36/569730936.db2.gz IMUVVVNWFOFCPY-OAQYLSRUSA-N 0 1 474.399 4.486 50 0 JIAAMN Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(C[C@H](O)Cc3ccccc3)CC2)n1 ZINC000036340264 569763816 /nfs/dbraw/zinc/76/38/16/569763816.db2.gz IVBOQRBICWLGAB-XMMPIXPASA-N 0 1 451.014 4.063 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H](O)CN1CCOCC1 ZINC000036345935 569768555 /nfs/dbraw/zinc/76/85/55/569768555.db2.gz BPSHDKZHSCIZHW-RUZDIDTESA-N 0 1 478.637 4.187 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 ZINC000100868709 569772898 /nfs/dbraw/zinc/77/28/98/569772898.db2.gz MDYJMTVBUCUDLE-GVAUOCQISA-N 0 1 458.514 4.372 50 0 JIAAMN O=C(NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1)c1cccc(Cl)c1 ZINC000037525530 569793548 /nfs/dbraw/zinc/79/35/48/569793548.db2.gz AWCAVWREAKGDAX-UHFFFAOYSA-N 0 1 495.067 4.439 50 0 JIAAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1C ZINC000101628214 569801913 /nfs/dbraw/zinc/80/19/13/569801913.db2.gz YSRNJKSXHFMERI-HDICACEKSA-N 0 1 476.982 4.133 50 0 JIAAMN CCN1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545795 569802541 /nfs/dbraw/zinc/80/25/41/569802541.db2.gz OQROXRHYXIZMSD-RUZDIDTESA-N 0 1 451.998 4.291 50 0 JIAAMN CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCC[N@@H+]3CCCC[C@H]3C)c2)cc1 ZINC000040112669 569816252 /nfs/dbraw/zinc/81/62/52/569816252.db2.gz QCMIMFPXCXYWLJ-HXUWFJFHSA-N 0 1 473.639 4.271 50 0 JIAAMN CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCC[N@H+]3CCCC[C@H]3C)c2)cc1 ZINC000040112669 569816253 /nfs/dbraw/zinc/81/62/53/569816253.db2.gz QCMIMFPXCXYWLJ-HXUWFJFHSA-N 0 1 473.639 4.271 50 0 JIAAMN CCOC(=O)C[C@@H](c1ccccc1)C1CCN([C@@H](C)C(=O)NCc2ccccc2OC)CC1 ZINC000040139326 569817727 /nfs/dbraw/zinc/81/77/27/569817727.db2.gz QDFRYGPFYNDKHG-RDPSFJRHSA-N 0 1 452.595 4.149 50 0 JIAAMN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000102750495 569820942 /nfs/dbraw/zinc/82/09/42/569820942.db2.gz XRLGXKKKHYJJHA-YEJXKQKISA-N 0 1 464.478 4.430 50 0 JIAAMN CSc1cccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1 ZINC000040450463 569828582 /nfs/dbraw/zinc/82/85/82/569828582.db2.gz DQCFOJNHNAHZET-UHFFFAOYSA-N 0 1 467.410 4.271 50 0 JIAAMN CCOC(=O)C(C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 ZINC000103034943 569832176 /nfs/dbraw/zinc/83/21/76/569832176.db2.gz OXROTGGBGJCDRT-MRXNPFEDSA-N 0 1 450.973 4.002 50 0 JIAAMN CCOc1ccc(Oc2ccc(S(=O)(=O)N(CCN(C)C)Cc3cccnc3)cc2)cc1 ZINC000048313128 569845716 /nfs/dbraw/zinc/84/57/16/569845716.db2.gz AVFNYJGBNYNXHK-UHFFFAOYSA-N 0 1 455.580 4.025 50 0 JIAAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104916341 569846903 /nfs/dbraw/zinc/84/69/03/569846903.db2.gz BPDONTXWXLGIGU-AOYPEHQESA-N 0 1 494.561 4.322 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C ZINC000105004497 569849904 /nfs/dbraw/zinc/84/99/04/569849904.db2.gz WPNRCYREFWSVRD-XUZZJYLKSA-N 0 1 492.657 4.138 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cccc(C)c2C)cc1Cl ZINC000051316566 569850659 /nfs/dbraw/zinc/85/06/59/569850659.db2.gz MXPDSQDTYQJXMV-UHFFFAOYSA-N 0 1 469.954 4.118 50 0 JIAAMN COc1ccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000106806496 569855805 /nfs/dbraw/zinc/85/58/05/569855805.db2.gz UOMFBAXXSKTNLL-NVGWLYTESA-N 0 1 482.511 4.397 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COCc2ccccc2)C[C@@H]2CC(c3ccccc3F)=NO2)c1 ZINC000169677689 569868937 /nfs/dbraw/zinc/86/89/37/569868937.db2.gz OTQJFGCEUSJNMA-NOZRDPDXSA-N 0 1 478.564 4.407 50 0 JIAAMN COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc43)=NN2C(=O)CN[C@@H](C)c2cccs2)cc1 ZINC000229495290 570040454 /nfs/dbraw/zinc/04/04/54/570040454.db2.gz NHVDFVQMDKPIRJ-HKFLSJHISA-N 0 1 474.586 4.237 50 0 JIAAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@H](c5ccccc5)C[C@H]43)C2=O)cc1 ZINC000230108313 570044806 /nfs/dbraw/zinc/04/48/06/570044806.db2.gz QTUZRAUXMNMSGL-INOZPUMWSA-N 0 1 481.552 4.273 50 0 JIAAMN COc1ccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245247523 570059384 /nfs/dbraw/zinc/05/93/84/570059384.db2.gz UOMFBAXXSKTNLL-VZTVMPNDSA-N 0 1 482.511 4.397 50 0 JIAAMN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H]1CCCN1[C@]21c2ccccc2N(Cc2ccccc2)C1=O ZINC000245255234 570059999 /nfs/dbraw/zinc/05/99/99/570059999.db2.gz GHNGAUZSLLTQRK-APSVEGKFSA-N 0 1 497.982 4.366 50 0 JIAAMN COc1cc(OC)c(C2=CCN(C[C@@H](O)CO[C@H]3CCCc4ccccc43)CC2)c(OC)c1 ZINC000247901069 570071009 /nfs/dbraw/zinc/07/10/09/570071009.db2.gz VXTSVLCIBCNHMM-QPPBQGQZSA-N 0 1 453.579 4.257 50 0 JIAAMN CC(C)n1c(CN2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970331 570071977 /nfs/dbraw/zinc/07/19/77/570071977.db2.gz DBOMQVCBRRHQMK-DEOSSOPVSA-N 0 1 459.638 4.174 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)C1 ZINC000248024836 570072846 /nfs/dbraw/zinc/07/28/46/570072846.db2.gz LASYVCZLLXUQJL-GOSISDBHSA-N 0 1 486.447 4.441 50 0 JIAAMN CC(C)n1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000248024432 570072885 /nfs/dbraw/zinc/07/28/85/570072885.db2.gz VUBMPYPFGXDPNR-OAQYLSRUSA-N 0 1 463.601 4.317 50 0 JIAAMN CCn1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1 ZINC000249688229 570078496 /nfs/dbraw/zinc/07/84/96/570078496.db2.gz IBSHULWTIGGDTQ-HXUWFJFHSA-N 0 1 466.029 4.270 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc(O)c(OC)c2)cc1OC ZINC000263586537 570171864 /nfs/dbraw/zinc/17/18/64/570171864.db2.gz VLLNOIVROQCLIW-HNNXBMFYSA-N 0 1 490.464 4.338 50 0 JIAAMN COCCn1ccc2c1cccc2OCC(=O)Nc1n[nH]c(CCCc2c[nH]c3ccccc23)n1 ZINC000263588849 570172510 /nfs/dbraw/zinc/17/25/10/570172510.db2.gz 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569668257 /nfs/dbraw/zinc/66/82/57/569668257.db2.gz KWEUAHMHJUYZAP-UHFFFAOYSA-N 0 1 482.990 4.286 50 0 JIAAMN CC(C)N(C[C@@H]1CCCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C ZINC000065549525 569675768 /nfs/dbraw/zinc/67/57/68/569675768.db2.gz USQUOAVXFJGTHK-NHCUHLMSSA-N 0 1 462.635 4.484 50 0 JIAAMN COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc1OC ZINC000035372904 569683266 /nfs/dbraw/zinc/68/32/66/569683266.db2.gz UTUVWLZYQPCRGW-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000035372928 569683420 /nfs/dbraw/zinc/68/34/20/569683420.db2.gz LQFDAMHEBNJHJV-UHFFFAOYSA-N 0 1 487.025 4.352 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286942 569684254 /nfs/dbraw/zinc/68/42/54/569684254.db2.gz ATWOEFGNSAWQIG-DEOSSOPVSA-N 0 1 463.603 4.369 50 0 JIAAMN Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)[nH]2)cc1 ZINC000071765039 569697339 /nfs/dbraw/zinc/69/73/39/569697339.db2.gz VYFCTXPYHHORQH-UHFFFAOYSA-N 0 1 484.386 4.361 50 0 JIAAMN O=C(OCc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000089813130 569719924 /nfs/dbraw/zinc/71/99/24/569719924.db2.gz ZPABAYWYBHMMAE-UHFFFAOYSA-N 0 1 482.539 4.225 50 0 JIAAMN COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1OC ZINC000096115000 569734058 /nfs/dbraw/zinc/73/40/58/569734058.db2.gz OLDIRJGMLFVSBB-MRXNPFEDSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1OC ZINC000096114999 569734106 /nfs/dbraw/zinc/73/41/06/569734106.db2.gz OLDIRJGMLFVSBB-INIZCTEOSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1 ZINC000096114948 569734111 /nfs/dbraw/zinc/73/41/11/569734111.db2.gz XQNXQXPWLVKZPE-QGZVFWFLSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc2c1OCO2 ZINC000096115319 569734230 /nfs/dbraw/zinc/73/42/30/569734230.db2.gz XZOUMKMXAFADMU-OAHLLOKOSA-N 0 1 474.421 4.050 50 0 biogenic JIAAMN COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)n(C)c2c1 ZINC000096116371 569735286 /nfs/dbraw/zinc/73/52/86/569735286.db2.gz POTBJSSOGXDXCY-GOSISDBHSA-N 0 1 495.487 4.467 50 0 biogenic JIAAMN Cc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C[C@@H](O)Cc3ccccc3)CC2)n1 ZINC000036340213 569763777 /nfs/dbraw/zinc/76/37/77/569763777.db2.gz OXCDQZMECXNRDP-QHCPKHFHSA-N 0 1 451.014 4.063 50 0 JIAAMN COc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@@H](c3ccccc3OC)C2)cc1OC ZINC000036345310 569767899 /nfs/dbraw/zinc/76/78/99/569767899.db2.gz OQDNOGHQRSSQJI-JOCHJYFZSA-N 0 1 451.567 4.122 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343349 569793703 /nfs/dbraw/zinc/79/37/03/569793703.db2.gz VCYCGVRFGVUJDQ-CROMWVBPSA-N 0 1 489.881 4.098 50 0 JIAAMN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101372718 569794810 /nfs/dbraw/zinc/79/48/10/569794810.db2.gz SXNIOUCNKJBDSH-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101372718 569794811 /nfs/dbraw/zinc/79/48/11/569794811.db2.gz SXNIOUCNKJBDSH-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101372718 569794813 /nfs/dbraw/zinc/79/48/13/569794813.db2.gz SXNIOUCNKJBDSH-NRFANRHFSA-N 0 1 480.008 4.311 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000102289718 569811993 /nfs/dbraw/zinc/81/19/93/569811993.db2.gz SUSMCMRXCFQVLU-QZTJIDSGSA-N 0 1 476.982 4.133 50 0 JIAAMN CC[NH+](CC)Cc1cccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)c1 ZINC000040139150 569817602 /nfs/dbraw/zinc/81/76/02/569817602.db2.gz RCTIOYUEKZMIEB-UHFFFAOYSA-N 0 1 481.618 4.268 50 0 JIAAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Cl)cc2F)c1 ZINC000040288398 569823696 /nfs/dbraw/zinc/82/36/96/569823696.db2.gz PXSNYOAOETWFIF-FQEVSTJZSA-N 0 1 458.877 4.177 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000103013328 569831775 /nfs/dbraw/zinc/83/17/75/569831775.db2.gz RFOHBWLXJKQNSB-WGTRGBAJSA-N 0 1 489.934 4.019 50 0 JIAAMN O=C(NCC1CC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000104915898 569846947 /nfs/dbraw/zinc/84/69/47/569846947.db2.gz ALJSKGSQXGYHJU-FYYLOGMGSA-N 0 1 461.503 4.234 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2 ZINC000169677607 569868778 /nfs/dbraw/zinc/86/87/78/569868778.db2.gz UTYDTZKIBVFJKN-AZGAKELHSA-N 0 1 463.528 4.475 50 0 JIAAMN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC ZINC000226828136 570038688 /nfs/dbraw/zinc/03/86/88/570038688.db2.gz RCRXMLUHTZJIIZ-JBRSBNLGSA-N 0 1 474.513 4.072 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000226907946 570039275 /nfs/dbraw/zinc/03/92/75/570039275.db2.gz FNFXCVJZAPCFJI-PPJWLVRDSA-N 0 1 488.540 4.380 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000226907946 570039277 /nfs/dbraw/zinc/03/92/77/570039277.db2.gz FNFXCVJZAPCFJI-PPJWLVRDSA-N 0 1 488.540 4.380 50 0 JIAAMN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2 ZINC000229652824 570040754 /nfs/dbraw/zinc/04/07/54/570040754.db2.gz UMLPUBLNBXHPFF-BCHFMIIMSA-N 0 1 483.586 4.019 50 0 JIAAMN COc1ccc2[nH]cc([C@H](O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 ZINC000239439972 570052601 /nfs/dbraw/zinc/05/26/01/570052601.db2.gz ZZFLEMPMVQJSPH-KAYWLYCHSA-N 0 1 481.552 4.106 50 0 JIAAMN Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)N(C(=O)CSc3nc4ccc(C)cc4[nH]3)[C@H]2C)cc1 ZINC000245253992 570059621 /nfs/dbraw/zinc/05/96/21/570059621.db2.gz XSXQUSQWWHTEHA-AVRDEDQJSA-N 0 1 486.663 4.176 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)C1 ZINC000248024699 570072838 /nfs/dbraw/zinc/07/28/38/570072838.db2.gz KTWUIJKHBSQYSS-GOSISDBHSA-N 0 1 486.447 4.441 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000252517132 570082990 /nfs/dbraw/zinc/08/29/90/570082990.db2.gz ANFRBLULAUNXFI-ZQDYSYBYSA-N 0 1 489.881 4.098 50 0 JIAAMN COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)ccc(C(=O)c2ccccc2)c1O ZINC000253623808 570105342 /nfs/dbraw/zinc/10/53/42/570105342.db2.gz MWHUCTSXWJRCNZ-KRWDZBQOSA-N 0 1 487.464 4.006 50 0 JIAAMN COc1ccc([C@H](CC(=O)NC2CCCCCC2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585706 570171218 /nfs/dbraw/zinc/17/12/18/570171218.db2.gz LNONEEJYOZISHV-SFHVURJKSA-N 0 1 459.539 4.041 50 0 JIAAMN COc1ccc([C@@H](CC(=O)NC2C3CC4CC(C3)CC2C4)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585777 570171392 /nfs/dbraw/zinc/17/13/92/570171392.db2.gz MIJPIMLWIZLARS-NKSBEICOSA-N 0 1 497.588 4.143 50 0 JIAAMN c1ccc(COCc2nnc(N3CCN(Cc4ccccc4)CC3)n2CCOc2ccccc2)cc1 ZINC000408524850 570185691 /nfs/dbraw/zinc/18/56/91/570185691.db2.gz FKEQOIBGFVVVKN-UHFFFAOYSA-N 0 1 483.616 4.396 50 0 JIAAMN CC(=O)c1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCO2 ZINC000003417273 194317539 /nfs/dbraw/zinc/31/75/39/194317539.db2.gz DCKLNHRZRCPRNN-UHFFFAOYSA-N 0 1 455.332 4.456 50 0 JIAAMN O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)nc1c(c2Cl)CCC1 ZINC000009858151 194998506 /nfs/dbraw/zinc/99/85/06/194998506.db2.gz KPSGHQXXDARLDM-UHFFFAOYSA-N 0 1 466.988 4.458 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 ZINC000012729654 195098095 /nfs/dbraw/zinc/09/80/95/195098095.db2.gz GVTIRXCNVMOAQV-PKTZIBPZSA-N 0 1 458.002 4.056 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCC2)cc1 ZINC000012729400 195098236 /nfs/dbraw/zinc/09/82/36/195098236.db2.gz GNYXYYOQGJAQLA-AREMUKBSSA-N 0 1 493.629 4.371 50 0 JIAAMN COc1cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc(OC)c1OCc1ccccc1 ZINC000012734985 195099960 /nfs/dbraw/zinc/09/99/60/195099960.db2.gz PHMPUDYNNBPHMO-QFIPXVFZSA-N 0 1 452.526 4.455 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1 ZINC000012768052 195115339 /nfs/dbraw/zinc/11/53/39/195115339.db2.gz BXEJYXVZHDFCMA-JTHBVZDNSA-N 0 1 458.002 4.056 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 ZINC000012773139 195118943 /nfs/dbraw/zinc/11/89/43/195118943.db2.gz QGIXOLRKUIKOQO-GOTSBHOMSA-N 0 1 458.002 4.056 50 0 JIAAMN COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000021018413 195267135 /nfs/dbraw/zinc/26/71/35/195267135.db2.gz RKDUPETVNSCQSP-UHFFFAOYSA-N 0 1 464.997 4.479 50 0 JIAAMN CCCCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCCO)cc1OC ZINC000021148607 195281904 /nfs/dbraw/zinc/28/19/04/195281904.db2.gz LAWCEPXYQBBJAO-RUZDIDTESA-N 0 1 465.550 4.206 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000021366738 195300216 /nfs/dbraw/zinc/30/02/16/195300216.db2.gz RNRGRZXEXKDHQQ-UHFFFAOYSA-N 0 1 474.392 4.294 50 0 JIAAMN 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/nfs/dbraw/zinc/62/03/28/569620328.db2.gz DEAMIAVZDSWDHF-UHFFFAOYSA-N 0 1 477.995 4.324 50 0 JIAAMN Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc(=O)n2c1 ZINC000033026182 569620941 /nfs/dbraw/zinc/62/09/41/569620941.db2.gz YRWKOFUDIBPBKS-UHFFFAOYSA-N 0 1 473.526 4.374 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)c1 ZINC000033274766 569622051 /nfs/dbraw/zinc/62/20/51/569622051.db2.gz OYCHMXIFHZDNIB-UHFFFAOYSA-N 0 1 472.607 4.233 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c1)NC(=O)CCC2=O ZINC000065020735 569648255 /nfs/dbraw/zinc/64/82/55/569648255.db2.gz FVGOIUILRKVMJU-UHFFFAOYSA-N 0 1 496.589 4.301 50 0 JIAAMN O=C(CCN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000034830481 569663871 /nfs/dbraw/zinc/66/38/71/569663871.db2.gz AQKKMOKKNIHCLH-AREMUKBSSA-N 0 1 495.595 4.349 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)C(=O)CCC3CCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831868 569664353 /nfs/dbraw/zinc/66/43/53/569664353.db2.gz ANWVONPMDYOMJD-UHFFFAOYSA-N 0 1 481.685 4.268 50 0 JIAAMN COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)CCC1CCCC1 ZINC000034834537 569664830 /nfs/dbraw/zinc/66/48/30/569664830.db2.gz IEIMQEVFSNQXIC-UHFFFAOYSA-N 0 1 499.675 4.407 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cc(Cl)ccc3C)cn2C)sc1C(=O)N1CCCC1 ZINC000065137375 569668067 /nfs/dbraw/zinc/66/80/67/569668067.db2.gz XHHOFWIGWTWQQY-UHFFFAOYSA-N 0 1 479.027 4.456 50 0 JIAAMN COc1ccc(Cl)cc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccccc1 ZINC000035372842 569683297 /nfs/dbraw/zinc/68/32/97/569683297.db2.gz APRDBJDJEBXKMW-UHFFFAOYSA-N 0 1 456.999 4.344 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2 ZINC000035372734 569683314 /nfs/dbraw/zinc/68/33/14/569683314.db2.gz YZZRXZDVZPRCPN-UHFFFAOYSA-N 0 1 460.525 4.489 50 0 JIAAMN CCOc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372979 569683555 /nfs/dbraw/zinc/68/35/55/569683555.db2.gz LAKLBNPTOOECOH-UHFFFAOYSA-N 0 1 480.634 4.479 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286186 569683676 /nfs/dbraw/zinc/68/36/76/569683676.db2.gz ARQYSAXBFRIYLZ-HSZRJFAPSA-N 0 1 496.405 4.410 50 0 JIAAMN CC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000071328668 569696999 /nfs/dbraw/zinc/69/69/99/569696999.db2.gz AJWDHHHLQLQJLX-OAQYLSRUSA-N 0 1 451.475 4.360 50 0 JIAAMN Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000071765043 569697301 /nfs/dbraw/zinc/69/73/01/569697301.db2.gz KSIAAOIDZXRHET-UHFFFAOYSA-N 0 1 484.386 4.361 50 0 JIAAMN CCN1CCN(c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1 ZINC000071867247 569699185 /nfs/dbraw/zinc/69/91/85/569699185.db2.gz GCCIWBBVTIAMPM-UHFFFAOYSA-N 0 1 455.562 4.308 50 0 JIAAMN CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000035829444 569712875 /nfs/dbraw/zinc/71/28/75/569712875.db2.gz CCIGFHJMGQGLEW-NDENLUEZSA-N 0 1 454.889 4.416 50 0 JIAAMN COc1ccc(Nc2nc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)cc3occc32)cc1 ZINC000085651163 569713065 /nfs/dbraw/zinc/71/30/65/569713065.db2.gz QWKIATFLWGSTFR-UHFFFAOYSA-N 0 1 485.588 4.128 50 0 JIAAMN CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035871396 569718651 /nfs/dbraw/zinc/71/86/51/569718651.db2.gz XOVIIFHZYVUAEM-TZIWHRDSSA-N 0 1 451.920 4.358 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(F)cc3)C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 ZINC000095101402 569721856 /nfs/dbraw/zinc/72/18/56/569721856.db2.gz RFOHBWLXJKQNSB-HLFSLLAWSA-N 0 1 489.934 4.019 50 0 JIAAMN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2 ZINC000096113822 569732846 /nfs/dbraw/zinc/73/28/46/569732846.db2.gz ANUXVSBBRNEURB-MRXNPFEDSA-N 0 1 468.417 4.419 50 0 biogenic JIAAMN COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1 ZINC000096114538 569733652 /nfs/dbraw/zinc/73/36/52/569733652.db2.gz DKGHVMHHGVYXCY-SFHVURJKSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc2c1OCCO2 ZINC000096115211 569734295 /nfs/dbraw/zinc/73/42/95/569734295.db2.gz ZWLYUWAOARFJCE-INIZCTEOSA-N 0 1 488.448 4.092 50 0 biogenic JIAAMN Cc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c(C)c1 ZINC000096562023 569741079 /nfs/dbraw/zinc/74/10/79/569741079.db2.gz KJVVIVGXRPKASJ-SANMLTNESA-N 0 1 453.586 4.343 50 0 JIAAMN O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 ZINC000100196290 569755158 /nfs/dbraw/zinc/75/51/58/569755158.db2.gz PXJBBDRWDTWZDZ-RUZDIDTESA-N 0 1 474.004 4.375 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1)C[C@H](O)COC(C)C ZINC000036249921 569758115 /nfs/dbraw/zinc/75/81/15/569758115.db2.gz SYPFLVSWYDGBNS-QHCPKHFHSA-N 0 1 459.631 4.345 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H](O)COCC(C)C ZINC000036301505 569759004 /nfs/dbraw/zinc/75/90/04/569759004.db2.gz TUECKKRTUKOFLM-HSZRJFAPSA-N 0 1 467.610 4.361 50 0 JIAAMN COCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)COC(C)C ZINC000036315992 569761930 /nfs/dbraw/zinc/76/19/30/569761930.db2.gz LMVLTACCYWKHEB-QHCPKHFHSA-N 0 1 467.610 4.422 50 0 JIAAMN COc1ccc([C@@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCCC[C@H]2C)c(OC)c1 ZINC000036344478 569767126 /nfs/dbraw/zinc/76/71/26/569767126.db2.gz XCEFPTRFJDLEIP-JPYJTQIMSA-N 0 1 451.567 4.265 50 0 JIAAMN COc1ccc([C@@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCCC[C@@H]2C)c(OC)c1 ZINC000036344479 569767152 /nfs/dbraw/zinc/76/71/52/569767152.db2.gz XCEFPTRFJDLEIP-MBSDFSHPSA-N 0 1 451.567 4.265 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000100894347 569774591 /nfs/dbraw/zinc/77/45/91/569774591.db2.gz HUIYPMWXPZQSQU-ZRBLBEILSA-N 0 1 464.905 4.408 50 0 JIAAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1C ZINC000101628222 569801934 /nfs/dbraw/zinc/80/19/34/569801934.db2.gz YSRNJKSXHFMERI-QZTJIDSGSA-N 0 1 476.982 4.133 50 0 JIAAMN COc1cc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(F)cc5)nc-4c3c2)cc(OC)c1OC ZINC000101828766 569805485 /nfs/dbraw/zinc/80/54/85/569805485.db2.gz OBRTXVLBMBPWBE-UHFFFAOYSA-N 0 1 488.475 4.236 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000102289959 569812075 /nfs/dbraw/zinc/81/20/75/569812075.db2.gz NWIMQEXNFDMJML-IAGOWNOFSA-N 0 1 476.982 4.133 50 0 JIAAMN CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCC[N@@H+]3CCCC[C@@H]3C)c2)cc1 ZINC000040112667 569816322 /nfs/dbraw/zinc/81/63/22/569816322.db2.gz QCMIMFPXCXYWLJ-FQEVSTJZSA-N 0 1 473.639 4.271 50 0 JIAAMN CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCCC[N@H+]3CCCC[C@@H]3C)c2)cc1 ZINC000040112667 569816323 /nfs/dbraw/zinc/81/63/23/569816323.db2.gz QCMIMFPXCXYWLJ-FQEVSTJZSA-N 0 1 473.639 4.271 50 0 JIAAMN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000040152626 569820234 /nfs/dbraw/zinc/82/02/34/569820234.db2.gz XQSZLKOHPMLKBB-CHWSQXEVSA-N 0 1 473.364 4.011 50 0 JIAAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccccc2OC(F)(F)F)c1 ZINC000040267887 569823483 /nfs/dbraw/zinc/82/34/83/569823483.db2.gz OQXQFJZFSAIVOZ-HXUWFJFHSA-N 0 1 490.438 4.283 50 0 JIAAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Cl)cc2F)c1 ZINC000040288399 569823779 /nfs/dbraw/zinc/82/37/79/569823779.db2.gz PXSNYOAOETWFIF-HXUWFJFHSA-N 0 1 458.877 4.177 50 0 JIAAMN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COCC(C)C)C2CC2)c1 ZINC000105002756 569849120 /nfs/dbraw/zinc/84/91/20/569849120.db2.gz IQXRCXMWGRDDHO-RDGATRHJSA-N 0 1 486.678 4.059 50 0 JIAAMN COc1cccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000108522258 569859511 /nfs/dbraw/zinc/85/95/11/569859511.db2.gz NTSGWDVOSCHMQR-NVGWLYTESA-N 0 1 482.511 4.397 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccccc1F)C2 ZINC000169681940 569870933 /nfs/dbraw/zinc/87/09/33/569870933.db2.gz QLIWHDWHGHXULO-RPLLCQBOSA-N 0 1 477.555 4.153 50 0 JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 ZINC000226838309 570038834 /nfs/dbraw/zinc/03/88/34/570038834.db2.gz PHLSBOHMJKEABJ-FQJHJXCSSA-N 0 1 452.485 4.388 50 0 JIAAMN O=C([C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12)N1CCOCC1 ZINC000230129639 570045374 /nfs/dbraw/zinc/04/53/74/570045374.db2.gz WDFKFJPXMZHUFO-FYYLOGMGSA-N 0 1 493.957 4.081 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000230129892 570045483 /nfs/dbraw/zinc/04/54/83/570045483.db2.gz PIRNAYKFZJVPPX-BDYUSTAISA-N 0 1 477.555 4.153 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccccc1F)C2 ZINC000230129905 570045500 /nfs/dbraw/zinc/04/55/00/570045500.db2.gz QLIWHDWHGHXULO-IGKIAQTJSA-N 0 1 477.555 4.153 50 0 JIAAMN CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)ccc3n2)CC1 ZINC000245236682 570057112 /nfs/dbraw/zinc/05/71/12/570057112.db2.gz UZVGPPXCNJIWTM-ZILOHOTNSA-N 0 1 479.669 4.345 50 0 JIAAMN 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CC(C)(C)CC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830468 569663817 /nfs/dbraw/zinc/66/38/17/569663817.db2.gz WGPOAMYNLUDCCW-VWLOTQADSA-N 0 1 471.642 4.332 50 0 JIAAMN Cc1ccccc1[C@H]1c2ccsc2CCN1[C@@H](C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 ZINC000034830377 569663835 /nfs/dbraw/zinc/66/38/35/569663835.db2.gz FWOQIYZXXHKJHC-RDPSFJRHSA-N 0 1 467.679 4.500 50 0 JIAAMN CCN1CCN(c2c(CN(CC(C)C)C(=O)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831344 569664191 /nfs/dbraw/zinc/66/41/91/569664191.db2.gz MNGZPJGXRCIXAH-UHFFFAOYSA-N 0 1 457.638 4.492 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000065116724 569666676 /nfs/dbraw/zinc/66/66/76/569666676.db2.gz RPDZFVQDYDAOKW-UHFFFAOYSA-N 0 1 460.581 4.150 50 0 JIAAMN CCc1cccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)sc2C)c1 ZINC000065116736 569666765 /nfs/dbraw/zinc/66/67/65/569666765.db2.gz UHJHYKHHZFGVEH-UHFFFAOYSA-N 0 1 460.581 4.096 50 0 JIAAMN O=C(c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 ZINC000034921942 569672777 /nfs/dbraw/zinc/67/27/77/569672777.db2.gz STUBYVNNGNXLGC-UHFFFAOYSA-N 0 1 489.551 4.455 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(OC)cc1)=N2 ZINC000035372549 569683190 /nfs/dbraw/zinc/68/31/90/569683190.db2.gz YRLIMNLMYWXXTO-UHFFFAOYSA-N 0 1 450.608 4.389 50 0 JIAAMN CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2 ZINC000035372793 569683319 /nfs/dbraw/zinc/68/33/19/569683319.db2.gz FEIOCVAUZWJTMJ-UHFFFAOYSA-N 0 1 460.525 4.489 50 0 JIAAMN C[C@@H]1Oc2ccc(NC(=O)c3ccsc3NC(=O)c3ccc(Cl)cc3O)cc2NC1=O ZINC000084678156 569709571 /nfs/dbraw/zinc/70/95/71/569709571.db2.gz RWVITFDOIFEZTI-JTQLQIEISA-N 0 1 457.895 4.331 50 0 JIAAMN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2Cc2ccccc2)C(=O)N1Cc1ccc(F)cc1 ZINC000035829442 569712870 /nfs/dbraw/zinc/71/28/70/569712870.db2.gz DZMJWLUKUSYYIA-JLPGSUDCSA-N 0 1 468.488 4.401 50 0 JIAAMN CCOc1ccccc1NS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1C ZINC000085652058 569713918 /nfs/dbraw/zinc/71/39/18/569713918.db2.gz NDSHQVXDLCLWRW-UHFFFAOYSA-N 0 1 480.546 4.012 50 0 JIAAMN O=S(=O)(NCc1ccc(Br)cc1)c1ccc(-c2cc(C(F)(F)F)n[nH]2)s1 ZINC000085664820 569714787 /nfs/dbraw/zinc/71/47/87/569714787.db2.gz AJIHTJFYQNSZGO-UHFFFAOYSA-N 0 1 466.304 4.398 50 0 JIAAMN COc1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1 ZINC000035870693 569718287 /nfs/dbraw/zinc/71/82/87/569718287.db2.gz UIZAPOUNWAUTMS-IXCJQBJRSA-N 0 1 473.592 4.056 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3c[nH]c4ccccc43)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000089978309 569720577 /nfs/dbraw/zinc/72/05/77/569720577.db2.gz UXRACQRELFXYTJ-AREMUKBSSA-N 0 1 486.572 4.137 50 0 JIAAMN COc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4ccc(O)c(OC)c4)CC3)nc2)cc1 ZINC000095551431 569727683 /nfs/dbraw/zinc/72/76/83/569727683.db2.gz QDYNIFCBSQWFDO-UHFFFAOYSA-N 0 1 477.565 4.161 50 0 JIAAMN CCOc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)ccc1O ZINC000096114140 569733220 /nfs/dbraw/zinc/73/32/20/569733220.db2.gz GDOWRVRYTAKZNB-MRXNPFEDSA-N 0 1 460.438 4.417 50 0 biogenic JIAAMN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c21 ZINC000096114087 569733252 /nfs/dbraw/zinc/73/32/52/569733252.db2.gz KDSNVOMOULXCNF-ZDUSSCGKSA-N 0 1 476.466 4.381 50 0 biogenic JIAAMN COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)c1 ZINC000096114539 569733716 /nfs/dbraw/zinc/73/37/16/569733716.db2.gz DKGHVMHHGVYXCY-GOSISDBHSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c32)c1 ZINC000096115563 569734573 /nfs/dbraw/zinc/73/45/73/569734573.db2.gz PMRKTMFGMLOKAE-SFHVURJKSA-N 0 1 472.449 4.158 50 0 biogenic JIAAMN CCN1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC(C)C)o3)n2)CC1 ZINC000036029922 569751255 /nfs/dbraw/zinc/75/12/55/569751255.db2.gz RSZXEYOBVRCWOQ-UHFFFAOYSA-N 0 1 459.660 4.187 50 0 JIAAMN O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000036039817 569752719 /nfs/dbraw/zinc/75/27/19/569752719.db2.gz LHOJULYSORPUEO-CJFMBICVSA-N 0 1 492.576 4.009 50 0 JIAAMN O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000036039819 569752726 /nfs/dbraw/zinc/75/27/26/569752726.db2.gz LHOJULYSORPUEO-NBGIEHNGSA-N 0 1 492.576 4.009 50 0 JIAAMN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000036313088 569760602 /nfs/dbraw/zinc/76/06/02/569760602.db2.gz XXRCPFYLRVCLPP-WWNPGLIZSA-N 0 1 457.615 4.099 50 0 JIAAMN CCCCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340405 569763686 /nfs/dbraw/zinc/76/36/86/569763686.db2.gz QGPOYFHHNVIJIH-VWLOTQADSA-N 0 1 492.639 4.482 50 0 JIAAMN COc1ccc(C2=C3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3N(c3ccccc3)N2)cc1 ZINC000100864179 569772806 /nfs/dbraw/zinc/77/28/06/569772806.db2.gz RWEQQEDRCCUUQT-IRLDBZIGSA-N 0 1 476.330 4.240 50 0 JIAAMN COCCN1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(C(C)C)cc3)n2)CC1 ZINC000037376184 569784302 /nfs/dbraw/zinc/78/43/02/569784302.db2.gz XFNXWOATLOVFHT-UHFFFAOYSA-N 0 1 485.636 4.016 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000101343832 569793844 /nfs/dbraw/zinc/79/38/44/569793844.db2.gz SNKLAHRIDVWWMW-BKJGLDIHSA-N 0 1 470.356 4.041 50 0 JIAAMN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101372717 569794686 /nfs/dbraw/zinc/79/46/86/569794686.db2.gz SXNIOUCNKJBDSH-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101372717 569794687 /nfs/dbraw/zinc/79/46/87/569794687.db2.gz SXNIOUCNKJBDSH-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c([O-])c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101372717 569794688 /nfs/dbraw/zinc/79/46/88/569794688.db2.gz SXNIOUCNKJBDSH-OAQYLSRUSA-N 0 1 480.008 4.311 50 0 JIAAMN CC[C@H]1CCCC[N@H+]1CCCNC(=O)CCCCn1c(=O)c2[nH]c3ccc(OC)cc3c2[n-]c1=S ZINC000101497514 569800715 /nfs/dbraw/zinc/80/07/15/569800715.db2.gz NNBBJEOQUSYCLI-SFHVURJKSA-N 0 1 499.681 4.490 50 0 JIAAMN COc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000102289964 569811970 /nfs/dbraw/zinc/81/19/70/569811970.db2.gz GKYLTIFYNSBOTM-HDICACEKSA-N 0 1 476.982 4.133 50 0 JIAAMN CCCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@H](C)c1ccc(Cl)c(Cl)c1 ZINC000040151435 569819861 /nfs/dbraw/zinc/81/98/61/569819861.db2.gz BZNJKIUSFBEGOC-CQSZACIVSA-N 0 1 470.422 4.003 50 0 JIAAMN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000102750491 569820746 /nfs/dbraw/zinc/82/07/46/569820746.db2.gz XRLGXKKKHYJJHA-ZSEKCTLFSA-N 0 1 464.478 4.430 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102761119 569821977 /nfs/dbraw/zinc/82/19/77/569821977.db2.gz DKVYRRTUBAJEII-YPAWHYETSA-N 0 1 450.878 4.105 50 0 JIAAMN Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1 ZINC000041089681 569837384 /nfs/dbraw/zinc/83/73/84/569837384.db2.gz ANGBRGJLLLBSNO-UHFFFAOYSA-N 0 1 479.942 4.482 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000105004678 569849910 /nfs/dbraw/zinc/84/99/10/569849910.db2.gz YHWFKWAOHDMXND-NZQKXSOJSA-N 0 1 492.657 4.280 50 0 JIAAMN CCOc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000137643767 569865062 /nfs/dbraw/zinc/86/50/62/569865062.db2.gz JBORHJLCHNCQBK-YTFSRNRJSA-N 0 1 464.905 4.495 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000137665271 569865230 /nfs/dbraw/zinc/86/52/30/569865230.db2.gz HUIYPMWXPZQSQU-YTFSRNRJSA-N 0 1 464.905 4.408 50 0 JIAAMN CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678611 569869226 /nfs/dbraw/zinc/86/92/26/569869226.db2.gz ZXZHKBALOLLGBT-JBUCUFAESA-N 0 1 487.625 4.228 50 0 JIAAMN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678611 569869227 /nfs/dbraw/zinc/86/92/27/569869227.db2.gz ZXZHKBALOLLGBT-JBUCUFAESA-N 0 1 487.625 4.228 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C ZINC000169680382 569870418 /nfs/dbraw/zinc/87/04/18/569870418.db2.gz LOQWVRAYKCYJDD-ZJSXRUAMSA-N 0 1 474.667 4.059 50 0 JIAAMN COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccccc1)C2 ZINC000230128970 570045202 /nfs/dbraw/zinc/04/52/02/570045202.db2.gz ZEPIMHRPBCUXDU-VPUSJEBWSA-N 0 1 459.565 4.014 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccccc1)C2 ZINC000230128970 570045203 /nfs/dbraw/zinc/04/52/03/570045203.db2.gz ZEPIMHRPBCUXDU-VPUSJEBWSA-N 0 1 459.565 4.014 50 0 JIAAMN CCC[C@@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280361 570061954 /nfs/dbraw/zinc/06/19/54/570061954.db2.gz ODWRUIWCKMYZIS-ZJSXRUAMSA-N 0 1 474.667 4.061 50 0 JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000245311632 570063567 /nfs/dbraw/zinc/06/35/67/570063567.db2.gz PHLSBOHMJKEABJ-NXNJFABFSA-N 0 1 452.485 4.388 50 0 JIAAMN COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CN2CCCC[C@H]2C)c(OC)c1 ZINC000245330109 570066644 /nfs/dbraw/zinc/06/66/44/570066644.db2.gz XCEFPTRFJDLEIP-WZONZLPQSA-N 0 1 451.567 4.265 50 0 JIAAMN Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C(C)C)C3)CC2)cc1 ZINC000248134501 570075094 /nfs/dbraw/zinc/07/50/94/570075094.db2.gz YQTPRNMFWCXXCV-HSZRJFAPSA-N 0 1 459.638 4.486 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299757465 570174361 /nfs/dbraw/zinc/17/43/61/570174361.db2.gz HUNJWSSZHWSMPK-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299757465 570174362 /nfs/dbraw/zinc/17/43/62/570174362.db2.gz HUNJWSSZHWSMPK-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN Cc1oc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)nc1CNC(=O)[C@H]1CCCCCN1C ZINC000299769790 570175667 /nfs/dbraw/zinc/17/56/67/570175667.db2.gz QFWWAPTVPDXBJD-RUZDIDTESA-N 0 1 490.604 4.467 50 0 JIAAMN COCCC(C)(C)Cn1c(COCc2ccccc2)nnc1N1CCN(Cc2ccccc2)CC1 ZINC000408524856 570185612 /nfs/dbraw/zinc/18/56/12/570185612.db2.gz LAKGUZMHMREEQY-UHFFFAOYSA-N 0 1 477.653 4.380 50 0 JIAAMN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1)c1cccc(Cl)c1 ZINC000001044979 194008701 /nfs/dbraw/zinc/00/87/01/194008701.db2.gz KKYAUPTZHTUNBB-UHFFFAOYSA-N 0 1 458.895 4.220 50 0 JIAAMN COc1ccc(C(=O)NC(c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000001126452 194036442 /nfs/dbraw/zinc/03/64/42/194036442.db2.gz PNWMGJPNYKITNP-UHFFFAOYSA-N 0 1 473.373 4.233 50 0 JIAAMN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000001280478 194081327 /nfs/dbraw/zinc/08/13/27/194081327.db2.gz ACXRFOZINXTJCC-FICZKHPKSA-N 0 1 478.555 4.112 50 0 biogenic JIAAMN Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1F ZINC000003239046 194247961 /nfs/dbraw/zinc/24/79/61/194247961.db2.gz OOFMUIZJQBOJQJ-UHFFFAOYSA-N 0 1 478.448 4.009 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2C)cc1Cl ZINC000003424525 194319622 /nfs/dbraw/zinc/31/96/22/194319622.db2.gz CCKFTROVKCPLLZ-CQSZACIVSA-N 0 1 466.987 4.339 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCCC3)c2)cc1Cl ZINC000003424072 194319722 /nfs/dbraw/zinc/31/97/22/194319722.db2.gz IFQGBECMTQLOTQ-UHFFFAOYSA-N 0 1 473.378 4.438 50 0 JIAAMN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)ccc1Cl ZINC000003553030 194337131 /nfs/dbraw/zinc/33/71/31/194337131.db2.gz BXFGVHSSMYFTDB-UHFFFAOYSA-N 0 1 499.464 4.028 50 0 JIAAMN CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)c1C ZINC000009915515 195022877 /nfs/dbraw/zinc/02/28/77/195022877.db2.gz JXZLJDKTDGMAOK-UHFFFAOYSA-N 0 1 485.562 4.178 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc2)n1 ZINC000009873379 195007372 /nfs/dbraw/zinc/00/73/72/195007372.db2.gz PAQALVACEALSRZ-HOTGVXAUSA-N 0 1 452.536 4.031 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)N(C)C)c1 ZINC000012602988 195048114 /nfs/dbraw/zinc/04/81/14/195048114.db2.gz 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471.989 4.294 50 0 JIAAMN COc1ccc(C)cc1NC(=O)c1cncc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000021931783 195335228 /nfs/dbraw/zinc/33/52/28/195335228.db2.gz KKEVEFBFNURKDV-UHFFFAOYSA-N 0 1 476.352 4.214 50 0 JIAAMN CCOc1ccccc1NC(=O)c1cncc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000021931772 195335343 /nfs/dbraw/zinc/33/53/43/195335343.db2.gz CGLPEQLDEYWDRC-UHFFFAOYSA-N 0 1 476.352 4.296 50 0 JIAAMN CCN1CCN(c2ccc(F)cc2[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000058438648 195379547 /nfs/dbraw/zinc/37/95/47/195379547.db2.gz ZNCYUZYNHOXFCI-HNNXBMFYSA-N 0 1 459.509 4.026 50 0 JIAAMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 ZINC000057993123 195361265 /nfs/dbraw/zinc/36/12/65/195361265.db2.gz RUOIOILAFXDNBN-UHFFFAOYSA-N 0 1 461.927 4.082 50 0 JIAAMN CC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 ZINC000045941161 518409869 /nfs/dbraw/zinc/40/98/69/518409869.db2.gz ZNAQYXHCFBCGNU-UHFFFAOYSA-N 0 1 467.572 4.032 50 0 JIAAMN CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1 ZINC000008595194 519837891 /nfs/dbraw/zinc/83/78/91/519837891.db2.gz VQNILMNPESOFBO-UHFFFAOYSA-N 0 1 453.564 4.125 50 0 aggregator JIAAMN CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@@H](O)Cc1ccccc1 ZINC000036309947 520317420 /nfs/dbraw/zinc/31/74/20/520317420.db2.gz WXCATHIYEHFGLP-ZCYQVOJMSA-N 0 1 478.658 4.487 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C[C@H](O)COC(C)(C)C ZINC000036309959 520317870 /nfs/dbraw/zinc/31/78/70/520317870.db2.gz XWJZIMQTDBEEQJ-UNMCSNQZSA-N 0 1 474.667 4.059 50 0 JIAAMN CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(CCC)cc2)c1 ZINC000033033617 520473347 /nfs/dbraw/zinc/47/33/47/520473347.db2.gz TXMNYNFPQJBHMM-UHFFFAOYSA-N 0 1 486.682 4.112 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(-c4ccco4)on3)ccc2OC)cc1 ZINC000012521357 521130614 /nfs/dbraw/zinc/13/06/14/521130614.db2.gz DFRZWMJUKUEBJA-UHFFFAOYSA-N 0 1 483.502 4.395 50 0 JIAAMN CCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(C)cc4Br)c(C)c32)CC1 ZINC000002931448 521702070 /nfs/dbraw/zinc/70/20/70/521702070.db2.gz YSRNLLFMLMVBIF-UHFFFAOYSA-N 0 1 474.428 4.465 50 0 JIAAMN CC[C@H](C)n1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000014996008 522070636 /nfs/dbraw/zinc/07/06/36/522070636.db2.gz JJNHSAAAVLLZKN-QFIPXVFZSA-N 0 1 492.664 4.230 50 0 JIAAMN COC[C@H](O)CN(Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1)C1CCCCC1 ZINC000036207111 522787306 /nfs/dbraw/zinc/78/73/06/522787306.db2.gz SIWLAAPFVNKRGC-LJQANCHMSA-N 0 1 455.624 4.410 50 0 JIAAMN COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000009086424 523777970 /nfs/dbraw/zinc/77/79/70/523777970.db2.gz YCDGLORPLHEYGV-KPARNRDPSA-N 0 1 464.521 4.257 50 0 JIAAMN COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1 ZINC000008609842 523851677 /nfs/dbraw/zinc/85/16/77/523851677.db2.gz HWNWRORVFGRNPX-UHFFFAOYSA-N 0 1 452.580 4.498 50 0 JIAAMN COc1ccc(C2=NO[C@H](CN(Cc3cccc(Cl)c3)C[C@@H](O)COCC(C)C)C2)cc1 ZINC000036146216 523881526 /nfs/dbraw/zinc/88/15/26/523881526.db2.gz PIDGJQBVZXRASR-VWNXMTODSA-N 0 1 461.002 4.377 50 0 JIAAMN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(C)cc4)c(=O)c3c2)cc1 ZINC000006181495 523995968 /nfs/dbraw/zinc/99/59/68/523995968.db2.gz AMMLLMMTMWHKFU-UHFFFAOYSA-N 0 1 489.597 4.172 50 0 JIAAMN Cc1cccc(-c2n[nH]c(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)n2)c1 ZINC000033270901 524116131 /nfs/dbraw/zinc/11/61/31/524116131.db2.gz VLPXFRFPYULQRP-UHFFFAOYSA-N 0 1 456.478 4.305 50 0 JIAAMN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1C ZINC000033123120 524245542 /nfs/dbraw/zinc/24/55/42/524245542.db2.gz NWKHNDXNNBHLDT-UHFFFAOYSA-N 0 1 488.953 4.002 50 0 JIAAMN COc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)cc1Cl ZINC000065010848 524683190 /nfs/dbraw/zinc/68/31/90/524683190.db2.gz RREHPKUZOCJCNF-UHFFFAOYSA-N 0 1 492.981 4.293 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C(=O)NCc4ccccc4)CCC3)cc2)c1 ZINC000033277494 524879550 /nfs/dbraw/zinc/87/95/50/524879550.db2.gz XAXBWZUZMATIPB-UHFFFAOYSA-N 0 1 480.586 4.243 50 0 JIAAMN Cc1cc(Cl)ccc1NC(=O)CCc1nc(CSc2nc(-c3cccnc3)n[nH]2)no1 ZINC000033271049 524892318 /nfs/dbraw/zinc/89/23/18/524892318.db2.gz IYUJQNBRFSTPDN-UHFFFAOYSA-N 0 1 455.931 4.075 50 0 JIAAMN Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1C ZINC000008608111 525569249 /nfs/dbraw/zinc/56/92/49/525569249.db2.gz OXADBHNYTJUPQP-UHFFFAOYSA-N 0 1 457.518 4.334 50 0 JIAAMN COc1cccc(CNC(=O)Cn2cc(-c3nnc(CN4CCCCC4)o3)c3ccccc32)c1 ZINC000033278785 525978480 /nfs/dbraw/zinc/97/84/80/525978480.db2.gz RTMUPOHATUKELX-UHFFFAOYSA-N 0 1 459.550 4.002 50 0 JIAAMN Cc1nc(-c2cccc(-c3noc(C(=O)NCCCN4CCN(c5ccccc5)CC4)n3)c2)cs1 ZINC000033283726 526579947 /nfs/dbraw/zinc/57/99/47/526579947.db2.gz KLKINHREBFIVKM-UHFFFAOYSA-N 0 1 488.617 4.111 50 0 JIAAMN Cn1c2cc(NS(=O)(=O)c3ccccc3)c(Sc3ccccc3Cl)cc2n(C)c1=O ZINC000045941104 527097257 /nfs/dbraw/zinc/09/72/57/527097257.db2.gz XCFUPWMFNKBODL-UHFFFAOYSA-N 0 1 459.980 4.482 50 0 JIAAMN O=c1c2c[nH]nc2nc(SCc2nc(-c3ccc(F)c(Cl)c3)no2)n1-c1ccccc1 ZINC000033292209 527470591 /nfs/dbraw/zinc/47/05/91/527470591.db2.gz XIFIWOHSBHBARK-UHFFFAOYSA-N 0 1 454.874 4.244 50 0 JIAAMN CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103002137 535291843 /nfs/dbraw/zinc/29/18/43/535291843.db2.gz CLHIEJJQODZNSH-OWLPFRGLSA-N 0 1 497.570 4.392 50 0 JIAAMN COc1ccc(-c2nn(C)c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000000796483 553782396 /nfs/dbraw/zinc/78/23/96/553782396.db2.gz JOPBHKFOPBNFEH-UHFFFAOYSA-N 0 1 455.923 4.063 50 0 JIAAMN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000000898254 553833088 /nfs/dbraw/zinc/83/30/88/553833088.db2.gz CYQSIUMKXXNTJT-UHFFFAOYSA-N 0 1 483.937 4.455 50 0 JIAAMN C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000000935605 553873286 /nfs/dbraw/zinc/87/32/86/553873286.db2.gz ROLKBPUHTXVLPA-GOSISDBHSA-N 0 1 474.542 4.350 50 0 JIAAMN O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCCc1ccc(Cl)cc1 ZINC000002660882 554274561 /nfs/dbraw/zinc/27/45/61/554274561.db2.gz QRSXCNGBUJZVOA-UHFFFAOYSA-N 0 1 451.777 4.339 50 0 JIAAMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1 ZINC000006143761 554509186 /nfs/dbraw/zinc/50/91/86/554509186.db2.gz ZSPNUFNSAYVLAZ-UHFFFAOYSA-N 0 1 495.977 4.012 50 0 JIAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)n1 ZINC000006156133 554513125 /nfs/dbraw/zinc/51/31/25/554513125.db2.gz RHBORBGIXZRFPP-NYYWCZLTSA-N 0 1 473.352 4.000 50 0 JIAAMN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]n2)c(O)c1C ZINC000008845686 554743430 /nfs/dbraw/zinc/74/34/30/554743430.db2.gz QSIQWFGQJQZVNM-UHFFFAOYSA-N 0 1 468.579 4.072 50 0 JIAAMN CCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1 ZINC000008955727 554836992 /nfs/dbraw/zinc/83/69/92/554836992.db2.gz YHZOGYBBFLYGQQ-OAQYLSRUSA-N 0 1 452.603 4.267 50 0 JIAAMN Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000009011779 554864304 /nfs/dbraw/zinc/86/43/04/554864304.db2.gz FUTJVEUEUOHYOG-YWEHKCAJSA-N 0 1 466.541 4.356 50 0 JIAAMN O=C1C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@@H]2C(=O)N1c1cccc(F)c1 ZINC000009014162 554865501 /nfs/dbraw/zinc/86/55/01/554865501.db2.gz SEHUSYPUJNXBOD-FPOVZHCZSA-N 0 1 464.294 4.371 50 0 JIAAMN CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000009076531 554887834 /nfs/dbraw/zinc/88/78/34/554887834.db2.gz KYEOEKYSRNCHRD-UHFFFAOYSA-N 0 1 484.984 4.157 50 0 JIAAMN CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 ZINC000009168475 554952415 /nfs/dbraw/zinc/95/24/15/554952415.db2.gz GJHATQRMZHMLHP-UHFFFAOYSA-N 0 1 460.596 4.466 50 0 JIAAMN COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000009255524 555032095 /nfs/dbraw/zinc/03/20/95/555032095.db2.gz DAKLKYUHOOBYRR-UHFFFAOYSA-N 0 1 459.531 4.463 50 0 JIAAMN CCS(=O)(=O)c1cccc(C(=O)N(CCCN(C)C)c2nc3c(s2)c(C)ccc3OC)c1 ZINC000009387349 555149371 /nfs/dbraw/zinc/14/93/71/555149371.db2.gz XMGBXSRUODLCCQ-UHFFFAOYSA-N 0 1 475.636 4.005 50 0 JIAAMN COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCCO)ccc1OCc1ccccc1 ZINC000009409202 555173576 /nfs/dbraw/zinc/17/35/76/555173576.db2.gz OFPQHZVILVVTAL-MHZLTWQESA-N 0 1 485.540 4.298 50 0 JIAAMN CCOc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000009409293 555173870 /nfs/dbraw/zinc/17/38/70/555173870.db2.gz CAHCZCVYRZEFBP-RUZDIDTESA-N 0 1 465.550 4.143 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCCC1 ZINC000009444261 555217223 /nfs/dbraw/zinc/21/72/23/555217223.db2.gz MNXWBNOEBDNMHV-UHFFFAOYSA-N 0 1 466.563 4.134 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 ZINC000009446415 555219295 /nfs/dbraw/zinc/21/92/95/555219295.db2.gz BBLWFOFPAXKPSA-RCZVLFRGSA-N 0 1 464.610 4.283 50 0 JIAAMN CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N ZINC000009453507 555225019 /nfs/dbraw/zinc/22/50/19/555225019.db2.gz RKCMUQUXLNFFLV-UHFFFAOYSA-N 0 1 467.986 4.304 50 0 JIAAMN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCc2ccccc21 ZINC000009540605 555333677 /nfs/dbraw/zinc/33/36/77/555333677.db2.gz TTWAXLWWEALCPA-KRWDZBQOSA-N 0 1 482.533 4.151 50 0 JIAAMN Cc1cc(C)cc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCc5ccccc54)c(O)c3c2)c1 ZINC000009680161 555407798 /nfs/dbraw/zinc/40/77/98/555407798.db2.gz HAXCEVMKABGSRZ-UHFFFAOYSA-N 0 1 473.554 4.149 50 0 JIAAMN CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2OC)cc1 ZINC000009716649 555450329 /nfs/dbraw/zinc/45/03/29/555450329.db2.gz SABRUAOZFZEIKO-UHFFFAOYSA-N 0 1 494.525 4.253 50 0 JIAAMN Cc1cccc(N2CCN(CCNc3nc4ccccc4c4nc(-c5cccnc5)nn43)CC2)c1C ZINC000009831084 555532593 /nfs/dbraw/zinc/53/25/93/555532593.db2.gz FBFSEBNGOCSJRN-UHFFFAOYSA-N 0 1 478.604 4.190 50 0 JIAAMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 ZINC000010059898 555611166 /nfs/dbraw/zinc/61/11/66/555611166.db2.gz RMSDLMKGISHAOV-UHFFFAOYSA-N 0 1 459.974 4.065 50 0 JIAAMN O=C(CCCCCn1c(=O)c2ccccc2[nH]c1=S)NCc1ccccc1Cn1cccn1 ZINC000010235316 555658905 /nfs/dbraw/zinc/65/89/05/555658905.db2.gz IKIVBBBYTFHZLK-UHFFFAOYSA-N 0 1 461.591 4.181 50 0 JIAAMN Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1F ZINC000010272559 555666755 /nfs/dbraw/zinc/66/67/55/555666755.db2.gz IUWOEQJMLFNJIS-UHFFFAOYSA-N 0 1 489.594 4.079 50 0 JIAAMN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1=O ZINC000014246575 555749676 /nfs/dbraw/zinc/74/96/76/555749676.db2.gz FJBJDDGXGRUQRS-MUUNZHRXSA-N 0 1 479.540 4.101 50 0 JIAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCCCC(=O)NCc4ccccc4)c3=O)c2c1 ZINC000020329058 555775216 /nfs/dbraw/zinc/77/52/16/555775216.db2.gz CAAWDYMAYHGRDJ-UHFFFAOYSA-N 0 1 450.564 4.426 50 0 JIAAMN COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)NCc4ccc(C)cc4)c3=O)c2c1 ZINC000020331450 555776540 /nfs/dbraw/zinc/77/65/40/555776540.db2.gz QWDNPJGBIHWFGK-UHFFFAOYSA-N 0 1 450.564 4.344 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)N2CCCC2)c1 ZINC000011563413 555787470 /nfs/dbraw/zinc/78/74/70/555787470.db2.gz WMMYTMCRLKQQQJ-AREMUKBSSA-N 0 1 455.562 4.055 50 0 JIAAMN CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nc3ccc(C)cc3[nH]2)ccc1C ZINC000014359388 555798321 /nfs/dbraw/zinc/79/83/21/555798321.db2.gz BSYPSZXJNHDFHV-INIZCTEOSA-N 0 1 460.625 4.330 50 0 JIAAMN COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cccc(O)c4)CC3)C2=O)c1 ZINC000014530466 555817404 /nfs/dbraw/zinc/81/74/04/555817404.db2.gz FBPLVMOXCRZPCM-UHFFFAOYSA-N 0 1 465.594 4.246 50 0 JIAAMN O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 ZINC000020598312 555840240 /nfs/dbraw/zinc/84/02/40/555840240.db2.gz YBWPZLKSBDTDLG-UHFFFAOYSA-N 0 1 493.970 4.248 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N(C)C)cc1OC ZINC000011905393 555853425 /nfs/dbraw/zinc/85/34/25/555853425.db2.gz PERAHLCZJGJBBT-GOSISDBHSA-N 0 1 474.355 4.154 50 0 JIAAMN C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043527 555865916 /nfs/dbraw/zinc/86/59/16/555865916.db2.gz QUFMOGMMMTXJGI-FQEVSTJZSA-N 0 1 457.574 4.337 50 0 JIAAMN Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)[nH]n2)c(O)c1 ZINC000012062982 555900532 /nfs/dbraw/zinc/90/05/32/555900532.db2.gz WZXQPJWZPFYXNK-QGZVFWFLSA-N 0 1 468.579 4.215 50 0 JIAAMN CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC2=Cc3cc(OC)ccc3OC2)CC1 ZINC000012073828 555902185 /nfs/dbraw/zinc/90/21/85/555902185.db2.gz HVWXYVMBFJKOFM-UHFFFAOYSA-N 0 1 451.563 4.368 50 0 JIAAMN CC1(C)C[C@@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)CCO1 ZINC000012148852 555920699 /nfs/dbraw/zinc/92/06/99/555920699.db2.gz PJDMQROUGCQNPD-QFIPXVFZSA-N 0 1 481.612 4.074 50 0 JIAAMN COc1cc(OC)cc(C(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCCC2)c1 ZINC000015729622 555970330 /nfs/dbraw/zinc/97/03/30/555970330.db2.gz FXDCVVSTSNDYEG-UHFFFAOYSA-N 0 1 463.582 4.152 50 0 biogenic JIAAMN COc1ccc(CN2CCN(CCCOc3cccc4ccccc43)CC2)c(OC)c1OC ZINC000022942789 555992966 /nfs/dbraw/zinc/99/29/66/555992966.db2.gz ALFZGIPPCNDUND-UHFFFAOYSA-N 0 1 450.579 4.452 50 0 JIAAMN CCN1CCN(c2ncnc3sc(C(=O)N4CCC(Cc5ccccc5)CC4)c(C)c32)CC1 ZINC000015776118 555995927 /nfs/dbraw/zinc/99/59/27/555995927.db2.gz IHOJLOTZYTXXEA-UHFFFAOYSA-N 0 1 463.651 4.237 50 0 JIAAMN CCn1c(CN[C@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012532443 556002605 /nfs/dbraw/zinc/00/26/05/556002605.db2.gz HNDLAHOZGGWNJK-LJQANCHMSA-N 0 1 478.618 4.081 50 0 JIAAMN CCN1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccc(OC)cc3)c2=O)CC1 ZINC000023086479 556007442 /nfs/dbraw/zinc/00/74/42/556007442.db2.gz YZYFYNQZNAEYEZ-AREMUKBSSA-N 0 1 482.024 4.300 50 0 JIAAMN COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC ZINC000012541876 556016820 /nfs/dbraw/zinc/01/68/20/556016820.db2.gz SNTSRIRAGLSZEA-UHFFFAOYSA-N 0 1 497.569 4.470 50 0 JIAAMN CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccccc2F)CC1 ZINC000023153678 556024069 /nfs/dbraw/zinc/02/40/69/556024069.db2.gz GBGIEAIYGMELMH-UHFFFAOYSA-N 0 1 465.544 4.074 50 0 JIAAMN COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1 ZINC000015882194 556055468 /nfs/dbraw/zinc/05/54/68/556055468.db2.gz ZPPIZAJLVXBPQY-UHFFFAOYSA-N 0 1 452.580 4.498 50 0 JIAAMN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000012565594 556062856 /nfs/dbraw/zinc/06/28/56/556062856.db2.gz JNJADPULWUNMGQ-DLBZAZTESA-N 0 1 482.533 4.150 50 0 JIAAMN CCOC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)CNCc1ccccc1 ZINC000012565848 556063666 /nfs/dbraw/zinc/06/36/66/556063666.db2.gz IPSJLVSOMOOXPF-UHFFFAOYSA-N 0 1 466.559 4.281 50 0 JIAAMN Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)ccc1F ZINC000015934618 556071793 /nfs/dbraw/zinc/07/17/93/556071793.db2.gz SMASQYBFCAGLCY-QFIPXVFZSA-N 0 1 471.554 4.095 50 0 JIAAMN COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 ZINC000023485794 556075440 /nfs/dbraw/zinc/07/54/40/556075440.db2.gz RTGSJXCUAHLLBR-PKTZIBPZSA-N 0 1 490.069 4.153 50 0 JIAAMN CN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2F)CC1 ZINC000016002710 556107306 /nfs/dbraw/zinc/10/73/06/556107306.db2.gz FZTRYGRRFVDBIC-UHFFFAOYSA-N 0 1 456.743 4.011 50 0 JIAAMN COc1cccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 ZINC000016007023 556107463 /nfs/dbraw/zinc/10/74/63/556107463.db2.gz NTSGWDVOSCHMQR-KPARNRDPSA-N 0 1 482.511 4.397 50 0 JIAAMN COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000024193059 556126295 /nfs/dbraw/zinc/12/62/95/556126295.db2.gz YROSLPFBPLMCHI-SFHVURJKSA-N 0 1 498.582 4.186 50 0 JIAAMN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000012908713 556127735 /nfs/dbraw/zinc/12/77/35/556127735.db2.gz LISICGDEQJYDJG-MHZLTWQESA-N 0 1 465.513 4.041 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3nccn3C)o2)c1 ZINC000024756837 556150545 /nfs/dbraw/zinc/15/05/45/556150545.db2.gz GQNHOSJNQPVZGN-UHFFFAOYSA-N 0 1 498.586 4.367 50 0 JIAAMN COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000024756805 556150553 /nfs/dbraw/zinc/15/05/53/556150553.db2.gz GOSGNRMFHXQFGP-UHFFFAOYSA-N 0 1 493.520 4.421 50 0 JIAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1 ZINC000016944921 556182485 /nfs/dbraw/zinc/18/24/85/556182485.db2.gz WFVBHJZTXGXAPB-UHFFFAOYSA-N 0 1 452.532 4.098 50 0 JIAAMN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)NCc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 ZINC000012991939 556184552 /nfs/dbraw/zinc/18/45/52/556184552.db2.gz LRKMSGCMVKIIJD-JTHBVZDNSA-N 0 1 488.569 4.144 50 0 JIAAMN COc1cccc([C@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)N2CCCC2)c1 ZINC000013010458 556202587 /nfs/dbraw/zinc/20/25/87/556202587.db2.gz QRWAOGHNKDECMD-QFIPXVFZSA-N 0 1 455.555 4.437 50 0 JIAAMN O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccccc1Cl ZINC000017177991 556232781 /nfs/dbraw/zinc/23/27/81/556232781.db2.gz CTEYFSAFMTZXAP-UHFFFAOYSA-N 0 1 469.009 4.344 50 0 JIAAMN O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccccc1Cl ZINC000017191266 556237007 /nfs/dbraw/zinc/23/70/07/556237007.db2.gz CBGUFYDQHAMMAB-UHFFFAOYSA-N 0 1 462.980 4.282 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1 ZINC000017271403 556249934 /nfs/dbraw/zinc/24/99/34/556249934.db2.gz HCSUKCHUTMMEKG-UHFFFAOYSA-N 0 1 475.567 4.228 50 0 JIAAMN Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)c1 ZINC000013096526 556290845 /nfs/dbraw/zinc/29/08/45/556290845.db2.gz KSJSMZKPRWENSC-JOCHJYFZSA-N 0 1 468.575 4.231 50 0 JIAAMN COc1cc(OC)c([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)cc1OC ZINC000018128844 556291961 /nfs/dbraw/zinc/29/19/61/556291961.db2.gz CKVGSLAKNHETNL-SMIHKQSGSA-N 0 1 494.931 4.417 50 0 JIAAMN COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 ZINC000027571086 556298503 /nfs/dbraw/zinc/29/85/03/556298503.db2.gz PVERPYPGUSAQLE-AEJGKZQPSA-N 0 1 481.681 4.306 50 0 JIAAMN Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1 ZINC000029370564 556350920 /nfs/dbraw/zinc/35/09/20/556350920.db2.gz ZETCRHGEINVCQF-UHFFFAOYSA-N 0 1 450.612 4.005 50 0 JIAAMN O=C(c1cc(N2CCCC2)c2nc3sc4c(c3c(=O)n2c1)CCCC4)c1cc(F)ccc1O ZINC000013129317 556351785 /nfs/dbraw/zinc/35/17/85/556351785.db2.gz IRBRIDHQRYWRBX-UHFFFAOYSA-N 0 1 463.534 4.464 50 0 JIAAMN COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000029601399 556353845 /nfs/dbraw/zinc/35/38/45/556353845.db2.gz IGUIYJMWHOZTKQ-UHFFFAOYSA-N 0 1 482.946 4.053 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1 ZINC000031177488 556394011 /nfs/dbraw/zinc/39/40/11/556394011.db2.gz KCMDVMMZEJZTLL-DEOSSOPVSA-N 0 1 484.549 4.157 50 0 JIAAMN Cc1ccccc1-n1c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c(=O)c2sc1=S ZINC000032948472 556563980 /nfs/dbraw/zinc/56/39/80/556563980.db2.gz OBYUUMQZLMFVSP-UHFFFAOYSA-N 0 1 484.584 4.273 50 0 JIAAMN COC(=O)c1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2)c(=O)[nH]1 ZINC000032948664 556564613 /nfs/dbraw/zinc/56/46/13/556564613.db2.gz LZMVXORLKJSZGV-UHFFFAOYSA-N 0 1 498.611 4.331 50 0 JIAAMN CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N3CCc4ccccc43)c(O)c2c1 ZINC000006181281 562936950 /nfs/dbraw/zinc/93/69/50/562936950.db2.gz 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COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1ccc(C)cc1 ZINC000009562749 555364345 /nfs/dbraw/zinc/36/43/45/555364345.db2.gz YNBKKNDTFMLBGL-UHFFFAOYSA-N 0 1 494.569 4.089 50 0 JIAAMN CC(C)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000013362759 555387973 /nfs/dbraw/zinc/38/79/73/555387973.db2.gz CLCPLBGXVFYHAH-UHFFFAOYSA-N 0 1 477.995 4.110 50 0 JIAAMN COc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c(-c3ccc(F)cc3)[nH]2)cc1OC ZINC000009674097 555399056 /nfs/dbraw/zinc/39/90/56/555399056.db2.gz FAIXPXNSHRBLLD-GOSISDBHSA-N 0 1 471.554 4.287 50 0 JIAAMN COc1cc(Cl)c(C)cc1NC(=O)CC1SC(CC(=O)Nc2ccc(C)cc2)=NC1=O ZINC000009612919 555447162 /nfs/dbraw/zinc/44/71/62/555447162.db2.gz SYKOQJCDOYHHSZ-SFHVURJKSA-N 0 1 459.955 4.363 50 0 JIAAMN COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1SC(CC(=O)Nc2ccc(C)cc2)=NC1=O ZINC000009612919 555447167 /nfs/dbraw/zinc/44/71/67/555447167.db2.gz SYKOQJCDOYHHSZ-SFHVURJKSA-N 0 1 459.955 4.363 50 0 JIAAMN COc1cc([C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2cc(C)cc(C)c2)cc(OC)c1OC ZINC000009778950 555497922 /nfs/dbraw/zinc/49/79/22/555497922.db2.gz ZJCTWHDXEYOVMM-DNQXCXABSA-N 0 1 486.524 4.082 50 0 JIAAMN Cc1ccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 ZINC000019891033 555530180 /nfs/dbraw/zinc/53/01/80/555530180.db2.gz PIPBIPWKBVSUGI-UHFFFAOYSA-N 0 1 465.605 4.413 50 0 JIAAMN C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 ZINC000013638402 555545850 /nfs/dbraw/zinc/54/58/50/555545850.db2.gz ICUAPPFGUNQSEQ-KRWDZBQOSA-N 0 1 450.004 4.194 50 0 JIAAMN CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000010140894 555636475 /nfs/dbraw/zinc/63/64/75/555636475.db2.gz ZUPJRYIPNWWPHM-GOSISDBHSA-N 0 1 468.623 4.061 50 0 JIAAMN COc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl ZINC000020136064 555660360 /nfs/dbraw/zinc/66/03/60/555660360.db2.gz AMTFXIKXTFAOIL-UHFFFAOYSA-N 0 1 496.011 4.314 50 0 JIAAMN COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014085115 555683870 /nfs/dbraw/zinc/68/38/70/555683870.db2.gz YOTPOOAGJBPKFK-LJQANCHMSA-N 0 1 476.602 4.388 50 0 JIAAMN O=C1Nc2ccccc2C2=N[C@H](CN3CCN(C(c4ccccc4)c4ccccc4)CC3)CN21 ZINC000020219135 555713199 /nfs/dbraw/zinc/71/31/99/555713199.db2.gz ZJORPVNIQYHQMS-HSZRJFAPSA-N 0 1 451.574 4.070 50 0 JIAAMN O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000014169814 555721498 /nfs/dbraw/zinc/72/14/98/555721498.db2.gz BPPQYUPSCBYJMC-FQEVSTJZSA-N 0 1 462.619 4.353 50 0 JIAAMN COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc(OC)cc4OC)CC3)C2=O)cc1 ZINC000014535545 555824250 /nfs/dbraw/zinc/82/42/50/555824250.db2.gz MIZHHXDEIVXTQQ-UHFFFAOYSA-N 0 1 495.620 4.167 50 0 JIAAMN COc1cc2cc(CN3CCN(c4ccccn4)CC3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC ZINC000015000218 555844673 /nfs/dbraw/zinc/84/46/73/555844673.db2.gz GZTYWANILPHWGM-UHFFFAOYSA-N 0 1 484.600 4.093 50 0 JIAAMN C[C@@]1(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)NC(=O)N(Cc2ccsc2)C1=O ZINC000012155909 555927849 /nfs/dbraw/zinc/92/78/49/555927849.db2.gz QOLBQEASAZAOBM-NRFANRHFSA-N 0 1 451.514 4.490 50 0 JIAAMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 ZINC000012342356 555955252 /nfs/dbraw/zinc/95/52/52/555955252.db2.gz QGJBPPJYBPYYGD-UHFFFAOYSA-N 0 1 480.790 4.283 50 0 JIAAMN O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000012376735 555964752 /nfs/dbraw/zinc/96/47/52/555964752.db2.gz JTBJLUVTYIEAFB-UHFFFAOYSA-N 0 1 479.646 4.214 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000023118955 556012444 /nfs/dbraw/zinc/01/24/44/556012444.db2.gz GFETXAQNIANTDR-OAQYLSRUSA-N 0 1 463.511 4.195 50 0 JIAAMN CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)c(C)n2n1 ZINC000023174878 556026827 /nfs/dbraw/zinc/02/68/27/556026827.db2.gz MUOYBOQNAJYQRJ-HXUWFJFHSA-N 0 1 473.046 4.002 50 0 JIAAMN Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(C)n2)CC3)c1 ZINC000023340435 556047775 /nfs/dbraw/zinc/04/77/75/556047775.db2.gz UCEQJTKYUAECDX-XMMPIXPASA-N 0 1 460.626 4.174 50 0 JIAAMN O=C(Cn1cnc2ccccc2c1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000023359754 556049025 /nfs/dbraw/zinc/04/90/25/556049025.db2.gz JCEHBVAZLNNXSL-JOCHJYFZSA-N 0 1 477.446 4.197 50 0 JIAAMN O=c1c2c(n(-c3nc4ccccc4s3)nc1O)C(=Cc1ccc(Br)cc1)CC2 ZINC000012561559 556054738 /nfs/dbraw/zinc/05/47/38/556054738.db2.gz FLGVKYCKZFMYRM-ACCUITESSA-N 0 1 452.333 4.385 50 0 JIAAMN COCCCN1C(=O)c2n[nH]c(-c3ccc(Br)cc3)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000015920707 556069203 /nfs/dbraw/zinc/06/92/03/556069203.db2.gz JIGVUOOOLIDASS-NRFANRHFSA-N 0 1 472.339 4.135 50 0 JIAAMN O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccccc1Cl)N1CCCC1 ZINC000012895903 556125308 /nfs/dbraw/zinc/12/53/08/556125308.db2.gz IICAKBHNGSWMCJ-DEOSSOPVSA-N 0 1 490.069 4.010 50 0 JIAAMN O=C1NC(=O)/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(I)c2)N1 ZINC000016116007 556126868 /nfs/dbraw/zinc/12/68/68/556126868.db2.gz PQMNAKQOYUMZMO-WOJGMQOQSA-N 0 1 470.266 4.204 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1 ZINC000024227622 556127608 /nfs/dbraw/zinc/12/76/08/556127608.db2.gz SPIROIRBGYRETF-UHFFFAOYSA-N 0 1 490.585 4.013 50 0 JIAAMN CC[C@@H](NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 ZINC000025061959 556177431 /nfs/dbraw/zinc/17/74/31/556177431.db2.gz LUEWFYDJRLPDKW-WIYYLYMNSA-N 0 1 458.400 4.367 50 0 JIAAMN Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 ZINC000017012784 556202712 /nfs/dbraw/zinc/20/27/12/556202712.db2.gz RYZALZYRRMBUMC-UHFFFAOYSA-N 0 1 493.633 4.079 50 0 JIAAMN O=C1NC(=O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C(=O)N1c1ccccc1 ZINC000025185433 556204339 /nfs/dbraw/zinc/20/43/39/556204339.db2.gz DICLEWSFPBYTGF-UTKZUKDTSA-N 0 1 461.465 4.293 50 0 JIAAMN COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)n2)cc1 ZINC000025377634 556210892 /nfs/dbraw/zinc/21/08/92/556210892.db2.gz SITHRQWJWKYODD-OAQYLSRUSA-N 0 1 454.958 4.285 50 0 JIAAMN Cc1cc(NC(=O)CCc2ccccc2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1 ZINC000017135706 556222637 /nfs/dbraw/zinc/22/26/37/556222637.db2.gz NICYSVJIRMYGKM-UHFFFAOYSA-N 0 1 467.533 4.203 50 0 JIAAMN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCCCn1c(=O)c2ccccc2[nH]c1=S ZINC000017968547 556273559 /nfs/dbraw/zinc/27/35/59/556273559.db2.gz CTSFVASNHSQRRW-UHFFFAOYSA-N 0 1 492.523 4.134 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2ccc(OCc3ccccc3)c(OC)c2)N(C)C)cc1OC ZINC000013113566 556318247 /nfs/dbraw/zinc/31/82/47/556318247.db2.gz GEIZSSQTXPJRCS-QFIPXVFZSA-N 0 1 464.562 4.324 50 0 JIAAMN CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1 ZINC000013115013 556321697 /nfs/dbraw/zinc/32/16/97/556321697.db2.gz FEBMGTRYBNJWIJ-HXUWFJFHSA-N 0 1 496.029 4.398 50 0 JIAAMN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 ZINC000013120686 556333791 /nfs/dbraw/zinc/33/37/91/556333791.db2.gz ZGWTYZCMHYCGGH-LBPRGKRZSA-N 0 1 472.368 4.090 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)n1 ZINC000013121473 556337860 /nfs/dbraw/zinc/33/78/60/556337860.db2.gz AZYXHWILZDYODJ-UHFFFAOYSA-N 0 1 488.573 4.210 50 0 JIAAMN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](C)SCc2ccc(Br)cc2)c1 ZINC000028813466 556341966 /nfs/dbraw/zinc/34/19/66/556341966.db2.gz VASJQSDEGCSARR-GFCCVEGCSA-N 0 1 458.399 4.209 50 0 JIAAMN CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccsc3)N(C)C)cc2)c1C(F)(F)F ZINC000030636952 556369047 /nfs/dbraw/zinc/36/90/47/556369047.db2.gz IMVHPGZFHFRFOL-GOSISDBHSA-N 0 1 480.512 4.162 50 0 JIAAMN Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCN(C)CC2)cc1 ZINC000019796752 556374609 /nfs/dbraw/zinc/37/46/09/556374609.db2.gz WVXLKVIRPFOWSU-QFIPXVFZSA-N 0 1 483.410 4.131 50 0 JIAAMN COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 ZINC000032719077 556473994 /nfs/dbraw/zinc/47/39/94/556473994.db2.gz CJCQJHWPHZCRRT-IBGZPJMESA-N 0 1 466.563 4.097 50 0 JIAAMN CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O ZINC000006181267 569588531 /nfs/dbraw/zinc/58/85/31/569588531.db2.gz ZKNIQQOFXWQAHF-UHFFFAOYSA-N 0 1 469.607 4.232 50 0 JIAAMN C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 ZINC000008734744 569601785 /nfs/dbraw/zinc/60/17/85/569601785.db2.gz KBFFNCBUPDFVIP-HNNXBMFYSA-N 0 1 456.033 4.256 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061997769 569609977 /nfs/dbraw/zinc/60/99/77/569609977.db2.gz BEBJGIOVLZEART-VXEOARDBSA-N 0 1 469.566 4.071 50 0 biogenic JIAAMN CCCN1CCN(c2nn3c(nc(-c4ccc(O)c(OC)c4)c3NC3CCCCC3)s2)CC1 ZINC000064450778 569617348 /nfs/dbraw/zinc/61/73/48/569617348.db2.gz SLJSGQVNBFZWHX-UHFFFAOYSA-N 0 1 470.643 4.449 50 0 JIAAMN CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCC[C@H](C[NH+]3CCCC3)C2)cc1 ZINC000064844172 569638369 /nfs/dbraw/zinc/63/83/69/569638369.db2.gz IBTWYCXDZDOTPT-LJQANCHMSA-N 0 1 486.638 4.016 50 0 JIAAMN CCCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nc1 ZINC000065063454 569656622 /nfs/dbraw/zinc/65/66/22/569656622.db2.gz RUUJNPLVCLLDEA-UHFFFAOYSA-N 0 1 485.562 4.222 50 0 JIAAMN CCN1CCN(c2c(CN(CC(C)C)C(=O)NC(C)(C)C)c(C)nn2-c2ccccc2)CC1 ZINC000034829561 569663215 /nfs/dbraw/zinc/66/32/15/569663215.db2.gz MCVCKUBCDOHXEI-UHFFFAOYSA-N 0 1 454.663 4.289 50 0 JIAAMN CCCCCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034830466 569663775 /nfs/dbraw/zinc/66/37/75/569663775.db2.gz WQTQKVOSDPBTKQ-SANMLTNESA-N 0 1 471.642 4.476 50 0 JIAAMN O=C(CCN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000034830480 569663796 /nfs/dbraw/zinc/66/37/96/569663796.db2.gz AQKKMOKKNIHCLH-SANMLTNESA-N 0 1 495.595 4.349 50 0 JIAAMN COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)CCC1CCCC1 ZINC000034834722 569664867 /nfs/dbraw/zinc/66/48/67/569664867.db2.gz LVIMKMAIDGBCLP-UHFFFAOYSA-N 0 1 481.685 4.268 50 0 JIAAMN COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000065116038 569666212 /nfs/dbraw/zinc/66/62/12/569666212.db2.gz ZSBUXRATUMOXAH-UHFFFAOYSA-N 0 1 453.879 4.210 50 0 JIAAMN Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000065116717 569666664 /nfs/dbraw/zinc/66/66/64/569666664.db2.gz FXDIQKZBJVQXKT-UHFFFAOYSA-N 0 1 480.999 4.495 50 0 JIAAMN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2ccccc2Cl)CC1 ZINC000065329772 569674847 /nfs/dbraw/zinc/67/48/47/569674847.db2.gz UBOWRZQEEUJEQV-UHFFFAOYSA-N 0 1 471.001 4.249 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000067205092 569677892 /nfs/dbraw/zinc/67/78/92/569677892.db2.gz CUCCBKDWHIKHOP-HSZRJFAPSA-N 0 1 451.954 4.300 50 0 JIAAMN CN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Br)cc1)=N2 ZINC000035397180 569687732 /nfs/dbraw/zinc/68/77/32/569687732.db2.gz NCLLWNAVRDKGEV-UHFFFAOYSA-N 0 1 471.424 4.444 50 0 JIAAMN O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000068787503 569692167 /nfs/dbraw/zinc/69/21/67/569692167.db2.gz MSMXPZQDVDDBHF-UHFFFAOYSA-N 0 1 494.426 4.067 50 0 JIAAMN CCOc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3cc(F)ccc3N3CCN(CC)CC3)n2)cc1 ZINC000068822114 569692356 /nfs/dbraw/zinc/69/23/56/569692356.db2.gz ORMMSOHCRWTIDD-IBGZPJMESA-N 0 1 495.599 4.226 50 0 JIAAMN Cc1noc(C)c1COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)cc1 ZINC000072404068 569703760 /nfs/dbraw/zinc/70/37/60/569703760.db2.gz KBOOWCIASRRMOE-KRWDZBQOSA-N 0 1 470.493 4.154 50 0 JIAAMN C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000078535205 569706273 /nfs/dbraw/zinc/70/62/73/569706273.db2.gz SBRPUSADWIVOBY-KRWDZBQOSA-N 0 1 455.002 4.142 50 0 JIAAMN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085652138 569714048 /nfs/dbraw/zinc/71/40/48/569714048.db2.gz BRJIGDJHPJQSBG-UHFFFAOYSA-N 0 1 494.573 4.185 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2cc(OC)c(O)c(OC)c2)cc1 ZINC000085875039 569715701 /nfs/dbraw/zinc/71/57/01/569715701.db2.gz UNCCDSZDFVRSIM-INIZCTEOSA-N 0 1 490.464 4.338 50 0 biogenic JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc3c(c2)OCCO3)cc1 ZINC000085878253 569716009 /nfs/dbraw/zinc/71/60/09/569716009.db2.gz LBLVPNZBQHJRGF-QGZVFWFLSA-N 0 1 472.449 4.386 50 0 biogenic JIAAMN O[C@@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000095963772 569731798 /nfs/dbraw/zinc/73/17/98/569731798.db2.gz PWAMOOQDZJYARH-HSZRJFAPSA-N 0 1 458.574 4.311 50 0 JIAAMN CC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2cccc(C)c2)CC1 ZINC000036340100 569763651 /nfs/dbraw/zinc/76/36/51/569763651.db2.gz FYEUWWQWJMXZLV-DEOSSOPVSA-N 0 1 460.622 4.082 50 0 JIAAMN COc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345309 569767823 /nfs/dbraw/zinc/76/78/23/569767823.db2.gz OQDNOGHQRSSQJI-QFIPXVFZSA-N 0 1 451.567 4.122 50 0 JIAAMN COc1cc(NC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(F)cc5)nc-4c3c2)cc(OC)c1 ZINC000101828735 569805535 /nfs/dbraw/zinc/80/55/35/569805535.db2.gz XBQOQTKZSOOXIL-UHFFFAOYSA-N 0 1 458.449 4.227 50 0 JIAAMN Cc1ccc(-c2nn3c([n-]2)nc(C[NH+]2CCN(c4cccc(C(F)(F)F)c4)CC2)cc3=O)cc1C ZINC000101842173 569806249 /nfs/dbraw/zinc/80/62/49/569806249.db2.gz 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0 JIAAMN C[C@@H](N[C@@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000040161545 569822730 /nfs/dbraw/zinc/82/27/30/569822730.db2.gz CDWMYOUYECQSKD-DLBZAZTESA-N 0 1 494.455 4.302 50 0 JIAAMN C[C@@H](N[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Br)cc1 ZINC000040161544 569822752 /nfs/dbraw/zinc/82/27/52/569822752.db2.gz CDWMYOUYECQSKD-SJORKVTESA-N 0 1 494.455 4.302 50 0 JIAAMN CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(c3ccccc3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000102774599 569823642 /nfs/dbraw/zinc/82/36/42/569823642.db2.gz NXEUHYNOOZVOSO-GUSUARRKSA-N 0 1 493.563 4.100 50 0 JIAAMN CC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3ccc(Br)c(C)c3)cc21 ZINC000040450193 569828235 /nfs/dbraw/zinc/82/82/35/569828235.db2.gz PHVDRPPOSLRXOC-UHFFFAOYSA-N 0 1 488.201 4.230 50 0 JIAAMN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc21 ZINC000040450754 569828915 /nfs/dbraw/zinc/82/89/15/569828915.db2.gz QMNIBPNTBFGYDI-UHFFFAOYSA-N 0 1 451.386 4.474 50 0 JIAAMN Cc1csc2nc(COc3ccc(C)cc3NS(=O)(=O)c3ccc(C)cc3)cc(=O)n12 ZINC000041089507 569837178 /nfs/dbraw/zinc/83/71/78/569837178.db2.gz PPTBKFIJNGXYAS-UHFFFAOYSA-N 0 1 455.561 4.061 50 0 JIAAMN O=C(NCC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000104915901 569846908 /nfs/dbraw/zinc/84/69/08/569846908.db2.gz ALJSKGSQXGYHJU-JTHBVZDNSA-N 0 1 461.503 4.234 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(Cl)cc2F)cc1Cl ZINC000051316614 569851146 /nfs/dbraw/zinc/85/11/46/569851146.db2.gz AOWPSHCTBCEPNU-UHFFFAOYSA-N 0 1 494.335 4.294 50 0 JIAAMN Cc1ccc(NC(=O)NC[C@@H]2CCCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 ZINC000106531957 569854245 /nfs/dbraw/zinc/85/42/45/569854245.db2.gz CHADOWLPNHLXKW-AKHKVZJXSA-N 0 1 452.643 4.302 50 0 JIAAMN COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCc1cccs1)C2 ZINC000169677589 569868790 /nfs/dbraw/zinc/86/87/90/569868790.db2.gz UBYONQYODIYKGW-AZGAKELHSA-N 0 1 479.621 4.118 50 0 JIAAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000169678737 569869313 /nfs/dbraw/zinc/86/93/13/569869313.db2.gz BPDONTXWXLGIGU-RSXGOPAZSA-N 0 1 494.561 4.322 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COCC(C)C ZINC000169680132 569870160 /nfs/dbraw/zinc/87/01/60/569870160.db2.gz MNLCDKAECTVZEK-ISKFKSNPSA-N 0 1 488.694 4.225 50 0 JIAAMN COc1ccc(CCNC(=O)[C@H]2Cc3ccccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681766 569870856 /nfs/dbraw/zinc/87/08/56/569870856.db2.gz UIZAPOUNWAUTMS-XCZPVHLTSA-N 0 1 473.592 4.056 50 0 JIAAMN O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000245255089 570059883 /nfs/dbraw/zinc/05/98/83/570059883.db2.gz FLEJDNAIIQAFEC-RTAAPDIRSA-N 0 1 497.982 4.366 50 0 JIAAMN COc1cccc(CN(C[C@@H](O)COCc2ccccc2)C[C@H]2CC(c3ccccc3F)=NO2)c1 ZINC000245280384 570061879 /nfs/dbraw/zinc/06/18/79/570061879.db2.gz OTQJFGCEUSJNMA-ILBGXUMGSA-N 0 1 478.564 4.407 50 0 JIAAMN CC(C)n1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000248024428 570072833 /nfs/dbraw/zinc/07/28/33/570072833.db2.gz VUBMPYPFGXDPNR-NRFANRHFSA-N 0 1 463.601 4.317 50 0 JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248334168 570077914 /nfs/dbraw/zinc/07/79/14/570077914.db2.gz LFTONDLZUNVIIA-ZEMPLXOASA-N 0 1 470.356 4.041 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248343086 570078252 /nfs/dbraw/zinc/07/82/52/570078252.db2.gz ZKZUDSGOXJNPSH-RAZUEPIFSA-N 0 1 470.356 4.041 50 0 JIAAMN CCn1c2ccccc2nc1CN1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 ZINC000249700679 570078700 /nfs/dbraw/zinc/07/87/00/570078700.db2.gz XTEMPDFMPRQZLZ-HXUWFJFHSA-N 0 1 466.029 4.270 50 0 JIAAMN COc1cc([C@@H](CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253470728 570099026 /nfs/dbraw/zinc/09/90/26/570099026.db2.gz BMZNBVVZUUBWTG-MRXNPFEDSA-N 0 1 457.866 4.205 50 0 JIAAMN CCOc1ccc(CCNC(=O)C[C@H](c2ccc(OC)cc2)c2c(O)cc(C)oc2=O)cc1OCC ZINC000253471658 570099491 /nfs/dbraw/zinc/09/94/91/570099491.db2.gz WXAKBZQHVNLFSP-JOCHJYFZSA-N 0 1 495.572 4.341 50 0 JIAAMN COC(=O)C[C@@H](c1ccccc1F)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O ZINC000263587869 570172298 /nfs/dbraw/zinc/17/22/98/570172298.db2.gz MCVKXNSBPPMUAG-MRDQGFSESA-N 0 1 481.476 4.163 50 0 JIAAMN CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000299758649 570174314 /nfs/dbraw/zinc/17/43/14/570174314.db2.gz LODOLPSUSZEXJP-DEOSSOPVSA-N 0 1 456.949 4.028 50 0 JIAAMN COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)[O-])CC1 ZINC000299778038 570176267 /nfs/dbraw/zinc/17/62/67/570176267.db2.gz PBTZGZPKZJXBOD-JTHBVZDNSA-N 0 1 472.029 4.226 50 0 JIAAMN COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)[O-])CC1 ZINC000299778038 570176268 /nfs/dbraw/zinc/17/62/68/570176268.db2.gz PBTZGZPKZJXBOD-JTHBVZDNSA-N 0 1 472.029 4.226 50 0 JIAAMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c1 ZINC000001065891 194014193 /nfs/dbraw/zinc/01/41/93/194014193.db2.gz LNTPXAMKSQGPIJ-UHFFFAOYSA-N 0 1 472.950 4.416 50 0 JIAAMN CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1 ZINC000001441125 194121142 /nfs/dbraw/zinc/12/11/42/194121142.db2.gz DJPIYCBNNWEKNR-UHFFFAOYSA-N 0 1 471.966 4.072 50 0 JIAAMN CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000001773552 194137515 /nfs/dbraw/zinc/13/75/15/194137515.db2.gz CRZFGXOHODUGCT-UHFFFAOYSA-N 0 1 468.579 4.373 50 0 JIAAMN Cc1cc(N2CCN(Cn3cc(CC(=O)N4CCCC4)c4ccccc43)CC2)nc2ccccc12 ZINC000009305108 194676818 /nfs/dbraw/zinc/67/68/18/194676818.db2.gz RJENPJGPIXRFTI-UHFFFAOYSA-N 0 1 467.617 4.443 50 0 JIAAMN Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCCC[N@@H+](C)Cc2ccccc2)cc1 ZINC000009919584 195023421 /nfs/dbraw/zinc/02/34/21/195023421.db2.gz WSPMQUDQJWSJBA-UHFFFAOYSA-N 0 1 451.592 4.048 50 0 JIAAMN Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NCCC[N@H+](C)Cc2ccccc2)cc1 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/nfs/dbraw/zinc/73/66/88/555736688.db2.gz JTCZVSZOMMDXDC-UHFFFAOYSA-N 0 1 453.305 4.297 50 0 JIAAMN O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000020294274 555762930 /nfs/dbraw/zinc/76/29/30/555762930.db2.gz DJFYBISBHODJNA-RUZDIDTESA-N 0 1 464.993 4.129 50 0 JIAAMN CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)[nH]1)C(=O)Nc1ccc(OC)cc1 ZINC000020355880 555784879 /nfs/dbraw/zinc/78/48/79/555784879.db2.gz AWUQWUNDARPYGO-LJQANCHMSA-N 0 1 487.603 4.150 50 0 JIAAMN CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NCc1cc(-c3ccccc3)on1)CC2 ZINC000014538582 555828316 /nfs/dbraw/zinc/82/83/16/555828316.db2.gz WRRLPQOPKKTVGK-NRFANRHFSA-N 0 1 461.610 4.467 50 0 JIAAMN O=C(Cc1cn(CN2CCN(c3nsc4ccccc43)CC2)c2ccccc12)N1CCCC1 ZINC000020591860 555838427 /nfs/dbraw/zinc/83/84/27/555838427.db2.gz UZLVWSMIWJYPTH-UHFFFAOYSA-N 0 1 459.619 4.196 50 0 JIAAMN COCc1ccc(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)o1 ZINC000015001771 555846836 /nfs/dbraw/zinc/84/68/36/555846836.db2.gz OGCRZRTVLLLSMP-AREMUKBSSA-N 0 1 486.012 4.235 50 0 JIAAMN COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5C)CC4)c3C2=O)cc1 ZINC000015006029 555850549 /nfs/dbraw/zinc/85/05/49/555850549.db2.gz DXZUGDBCECHHGJ-UHFFFAOYSA-N 0 1 455.558 4.122 50 0 JIAAMN COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)ccc3O)C(=O)N2CCO)ccc1OCCC(C)C ZINC000011914087 555864727 /nfs/dbraw/zinc/86/47/27/555864727.db2.gz WASPAXYZUXHWQZ-VWLOTQADSA-N 0 1 465.550 4.062 50 0 JIAAMN COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)C2CC2)cc1 ZINC000015034318 555865317 /nfs/dbraw/zinc/86/53/17/555865317.db2.gz ZQZRFMXVRPEQPT-UHFFFAOYSA-N 0 1 466.559 4.309 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000015306585 555895316 /nfs/dbraw/zinc/89/53/16/555895316.db2.gz FVFJFGYYZOBLJG-IOJIPJGJSA-N 0 1 487.559 4.379 50 0 JIAAMN COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000015477318 555910468 /nfs/dbraw/zinc/91/04/68/555910468.db2.gz OFJFWSXABVHYCA-JOCHJYFZSA-N 0 1 483.590 4.046 50 0 JIAAMN CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1 ZINC000012140820 555919753 /nfs/dbraw/zinc/91/97/53/555919753.db2.gz CQEPLPCGFRNUDX-UHFFFAOYSA-N 0 1 455.580 4.455 50 0 JIAAMN CC(C)(CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)[NH+]1CCCCC1 ZINC000015624472 555920316 /nfs/dbraw/zinc/92/03/16/555920316.db2.gz SZYYDIDQOCUCGW-UHFFFAOYSA-N 0 1 450.004 4.135 50 0 JIAAMN COc1ccccc1N1CCN(CCCNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1 ZINC000015821594 556010181 /nfs/dbraw/zinc/01/01/81/556010181.db2.gz MCKBSEHQEGLPKG-UHFFFAOYSA-N 0 1 489.645 4.346 50 0 JIAAMN CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1 ZINC000012540129 556013707 /nfs/dbraw/zinc/01/37/07/556013707.db2.gz VVUYBOIZQTYNDE-XMMPIXPASA-N 0 1 462.575 4.113 50 0 JIAAMN CCOc1ccc(CCNC(=O)C2CCN(c3nc4ccc(C)cc4[nH]3)CC2)cc1OCC ZINC000015827649 556015048 /nfs/dbraw/zinc/01/50/48/556015048.db2.gz SZEPCDMYTIVCSN-UHFFFAOYSA-N 0 1 450.583 4.244 50 0 JIAAMN COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 ZINC000012542349 556017445 /nfs/dbraw/zinc/01/74/45/556017445.db2.gz USWDHAUFQCVRCY-CQSZACIVSA-N 0 1 473.986 4.090 50 0 JIAAMN C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000023257663 556036446 /nfs/dbraw/zinc/03/64/46/556036446.db2.gz PZAUFXWAJRSQPC-PMERELPUSA-N 0 1 482.628 4.294 50 0 JIAAMN COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(C)n3C)c2)cc1Cl ZINC000023575601 556079207 /nfs/dbraw/zinc/07/92/07/556079207.db2.gz XFVHUGJAEBGVQH-UHFFFAOYSA-N 0 1 491.997 4.043 50 0 JIAAMN COc1ccc(NC(=O)c2cc(C)on2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000012738980 556107262 /nfs/dbraw/zinc/10/72/62/556107262.db2.gz ANDQVTABKDJCPZ-UHFFFAOYSA-N 0 1 456.307 4.352 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)N2CCCC2)c1 ZINC000012911902 556131090 /nfs/dbraw/zinc/13/10/90/556131090.db2.gz ABOWKYYOXOWFRL-HJANBMFISA-N 0 1 481.681 4.306 50 0 JIAAMN C[C@@H](NCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000012936289 556151069 /nfs/dbraw/zinc/15/10/69/556151069.db2.gz OMUYCPGUWRXVOV-CJFMBICVSA-N 0 1 454.636 4.353 50 0 JIAAMN CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2)cc1 ZINC000024993291 556171478 /nfs/dbraw/zinc/17/14/78/556171478.db2.gz GLVIBCPUGJYADR-UHFFFAOYSA-N 0 1 491.613 4.216 50 0 JIAAMN COc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1OC ZINC000016959968 556190212 /nfs/dbraw/zinc/19/02/12/556190212.db2.gz WGPBITLAHGRMAV-UHFFFAOYSA-N 0 1 486.600 4.253 50 0 JIAAMN COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccccc3)N3CCN(c4ccccn4)CC3)c2=O)cc1 ZINC000016993465 556197699 /nfs/dbraw/zinc/19/76/99/556197699.db2.gz MQMGXGAMHBDRSE-LJAQVGFWSA-N 0 1 496.611 4.226 50 0 JIAAMN CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1 ZINC000013009981 556201635 /nfs/dbraw/zinc/20/16/35/556201635.db2.gz JHPIAHCKOCHHIT-UHFFFAOYSA-N 0 1 480.550 4.004 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)cc1 ZINC000017271414 556249894 /nfs/dbraw/zinc/24/98/94/556249894.db2.gz IEWPRDGASDVAIV-UHFFFAOYSA-N 0 1 493.557 4.367 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 ZINC000013073298 556272694 /nfs/dbraw/zinc/27/26/94/556272694.db2.gz JELMLJTYFHYRSF-RPBOFIJWSA-N 0 1 451.611 4.101 50 0 JIAAMN COc1cccc([C@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1 ZINC000027522897 556286951 /nfs/dbraw/zinc/28/69/51/556286951.db2.gz QLGBWHXKFSXJJM-LEWJYISDSA-N 0 1 466.415 4.467 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000018180299 556298991 /nfs/dbraw/zinc/29/89/91/556298991.db2.gz XNAWUXHNKFQZPE-BDTNDASRSA-N 0 1 450.878 4.105 50 0 JIAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)n1 ZINC000027583574 556300609 /nfs/dbraw/zinc/30/06/09/556300609.db2.gz HERWCXBQFYEETN-UHFFFAOYSA-N 0 1 463.519 4.110 50 0 JIAAMN COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCCCC2)cc1 ZINC000027668480 556303979 /nfs/dbraw/zinc/30/39/79/556303979.db2.gz UHINFVVTMYHHNI-HSZRJFAPSA-N 0 1 455.986 4.432 50 0 JIAAMN COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)n2)c1 ZINC000013113050 556316577 /nfs/dbraw/zinc/31/65/77/556316577.db2.gz XVFDHPWCWPIZEL-UHFFFAOYSA-N 0 1 453.549 4.343 50 0 JIAAMN CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(-c3ccccc3)no2)CC1 ZINC000030254066 556364798 /nfs/dbraw/zinc/36/47/98/556364798.db2.gz ZWHNINZHXCQDCA-UHFFFAOYSA-N 0 1 459.472 4.079 50 0 JIAAMN Cc1nc2sc3c(nc(NCCN)n(-c4cccc(Cl)c4)c3=O)c2c2c1COC(C)(C)C2 ZINC000013135784 556366591 /nfs/dbraw/zinc/36/65/91/556366591.db2.gz KCAANTLEXQECNW-UHFFFAOYSA-N 0 1 469.998 4.179 50 0 JIAAMN COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000031809627 556405857 /nfs/dbraw/zinc/40/58/57/556405857.db2.gz LRDWRDXROKGQNF-IBGZPJMESA-N 0 1 455.312 4.138 50 0 JIAAMN CCCn1c(=O)cc(O)nc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 ZINC000032900929 556528453 /nfs/dbraw/zinc/52/84/53/556528453.db2.gz PSVWRJXZSXUTLX-QGZVFWFLSA-N 0 1 478.530 4.168 50 0 JIAAMN CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4ccco4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000008595819 562944175 /nfs/dbraw/zinc/94/41/75/562944175.db2.gz NYSPSZUAYLMTCX-HSZRJFAPSA-N 0 1 459.458 4.310 50 0 JIAAMN c1nn(-c2ccccc2)c2ncnc(N3CCN(CCOc4cccc5ccccc54)CC3)c12 ZINC000054290487 563205902 /nfs/dbraw/zinc/20/59/02/563205902.db2.gz POBTVIGOTVJVKE-UHFFFAOYSA-N 0 1 450.546 4.170 50 0 JIAAMN Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 ZINC000057120793 569594394 /nfs/dbraw/zinc/59/43/94/569594394.db2.gz SUWKFDJDDYYMDB-OMICENBGSA-N 0 1 481.527 4.149 50 0 JIAAMN CCn1c2ccccc2nc1SCC(=O)N[C@H](C)c1cc(F)ccc1N1CCN(CC)CC1 ZINC000060331981 569608848 /nfs/dbraw/zinc/60/88/48/569608848.db2.gz GDGVOQMOGNTXGR-GOSISDBHSA-N 0 1 469.630 4.307 50 0 JIAAMN C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061997555 569609754 /nfs/dbraw/zinc/60/97/54/569609754.db2.gz XJBYWFYXIAOOJI-NWTNEAFVSA-N 0 1 479.448 4.400 50 0 biogenic JIAAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000061999447 569610009 /nfs/dbraw/zinc/61/00/09/569610009.db2.gz XBCMMKRMULIZBL-LBYMPWFASA-N 0 1 483.593 4.380 50 0 biogenic JIAAMN Cc1cc(C)cc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)c1 ZINC000064580868 569620762 /nfs/dbraw/zinc/62/07/62/569620762.db2.gz HICINMXFWKVQTP-UHFFFAOYSA-N 0 1 453.589 4.446 50 0 JIAAMN Cc1onc(-c2ccc(Br)s2)c1C(=O)NCCCN1CCN(c2ccccc2)CC1 ZINC000064820229 569636004 /nfs/dbraw/zinc/63/60/04/569636004.db2.gz YRXPFUDIZRPTMS-UHFFFAOYSA-N 0 1 489.439 4.416 50 0 JIAAMN Cc1ccc(CN2CCN(c3ccc(NC(=O)COc4ccc(Cl)cc4)cn3)CC2)cc1 ZINC000034667873 569640623 /nfs/dbraw/zinc/64/06/23/569640623.db2.gz DTLUCRNRSOEAFE-UHFFFAOYSA-N 0 1 450.970 4.383 50 0 JIAAMN CCc1ccc(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2Cl)cc1 ZINC000065011060 569648072 /nfs/dbraw/zinc/64/80/72/569648072.db2.gz OCOCZXRQEZOJKM-UHFFFAOYSA-N 0 1 472.954 4.248 50 0 JIAAMN COCCN(Cc1ccc(OC)c(OC)c1)C[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000034708048 569650336 /nfs/dbraw/zinc/65/03/36/569650336.db2.gz VTELYDCFPMQIBQ-RBISFHTESA-N 0 1 492.616 4.477 50 0 JIAAMN CCN(CC)C(=O)c1sc(-c2cc(S(=O)(=O)Nc3ccc(C)c(F)c3)c(C)n2C)nc1C ZINC000065036564 569653632 /nfs/dbraw/zinc/65/36/32/569653632.db2.gz YMSSZZDPBRYMLY-UHFFFAOYSA-N 0 1 478.615 4.496 50 0 JIAAMN COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000065060210 569655317 /nfs/dbraw/zinc/65/53/17/569655317.db2.gz OUALTZFFKTXTSO-UHFFFAOYSA-N 0 1 457.621 4.070 50 0 JIAAMN Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)CC(C)C ZINC000034834491 569664735 /nfs/dbraw/zinc/66/47/35/569664735.db2.gz IPAZDKBEDGJBOL-UHFFFAOYSA-N 0 1 457.638 4.492 50 0 JIAAMN Cc1nn(-c2ccccc2)c(N2CCN(C)CC2)c1CN(CC(C)C)C(=O)Cc1ccccc1 ZINC000034834347 569664836 /nfs/dbraw/zinc/66/48/36/569664836.db2.gz HZLCHTIIABDPLO-UHFFFAOYSA-N 0 1 459.638 4.160 50 0 JIAAMN CCc1nn(-c2ccc(F)cc2)c(N2CCN(C(C)C)CC2)c1CN(CC(C)C)C(=O)N(C)C ZINC000034835369 569664967 /nfs/dbraw/zinc/66/49/67/569664967.db2.gz WFDISZKSGBFIAT-UHFFFAOYSA-N 0 1 472.653 4.244 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)Cc3cccc(OC)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836440 569665570 /nfs/dbraw/zinc/66/55/70/569665570.db2.gz JFUNESXXJDNKGB-UHFFFAOYSA-N 0 1 495.643 4.119 50 0 JIAAMN CCc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(OC)cc2)cc1 ZINC000035372644 569683155 /nfs/dbraw/zinc/68/31/55/569683155.db2.gz SFQHGTIXDQQCFF-UHFFFAOYSA-N 0 1 450.608 4.253 50 0 JIAAMN COc1ccc(-n2c(C)c(C(C)=O)c3cc(OCc4nn[nH]n4)c(Br)cc32)cc1 ZINC000068755315 569692127 /nfs/dbraw/zinc/69/21/27/569692127.db2.gz YOBFNRPYBYOTJD-UHFFFAOYSA-N 0 1 456.300 4.005 50 0 JIAAMN Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccncc4)[nH]n3)C2)ccc1Br ZINC000085690543 569714922 /nfs/dbraw/zinc/71/49/22/569714922.db2.gz XLWXWAUFTLNPAH-MRXNPFEDSA-N 0 1 468.355 4.034 50 0 JIAAMN CCN1CCN(c2c(CN(CCOC)Cc3cccc(C)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546857 569727352 /nfs/dbraw/zinc/72/73/52/569727352.db2.gz BPYMGLKTPDUTDM-UHFFFAOYSA-N 0 1 479.644 4.419 50 0 JIAAMN CCCSc1ccccc1N1CCN(CCCCN2C(=O)Cc3ccccc3C2=O)CC1 ZINC000096027641 569732076 /nfs/dbraw/zinc/73/20/76/569732076.db2.gz HNPXZVKMVSYRDO-UHFFFAOYSA-N 0 1 451.636 4.316 50 0 JIAAMN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(-c6ccc(O)cc6)coc-5c43)cc2c1 ZINC000096114828 569733803 /nfs/dbraw/zinc/73/38/03/569733803.db2.gz WIFGCDUMSOQYMP-KRWDZBQOSA-N 0 1 497.459 4.162 50 0 biogenic JIAAMN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(O)cc5)coc-4c32)cc(OC)c1O ZINC000096115443 569734502 /nfs/dbraw/zinc/73/45/02/569734502.db2.gz CTMOKCGVIRMDGP-HNNXBMFYSA-N 0 1 476.437 4.035 50 0 biogenic JIAAMN CC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(COC)c2Cc2ccc(C)cc2)CC1 ZINC000036340042 569763598 /nfs/dbraw/zinc/76/35/98/569763598.db2.gz QENQOMGASIVIHR-DEOSSOPVSA-N 0 1 460.622 4.082 50 0 JIAAMN CCc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340833 569763959 /nfs/dbraw/zinc/76/39/59/569763959.db2.gz VWTGTJSHEQBIQD-XMMPIXPASA-N 0 1 492.639 4.344 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)cc(OC)c1OC ZINC000101203659 569787028 /nfs/dbraw/zinc/78/70/28/569787028.db2.gz ANRGEERIOCQUEH-AKFKNWHVSA-N 0 1 494.931 4.417 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(OC)c1OC ZINC000101238674 569787809 /nfs/dbraw/zinc/78/78/09/569787809.db2.gz IDSGBPNADCNRLW-LGVFNWMJSA-N 0 1 494.931 4.417 50 0 JIAAMN CCOc1c(Br)cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)cc1OC ZINC000040015921 569813945 /nfs/dbraw/zinc/81/39/45/569813945.db2.gz GUOWUDNSEJFMBE-UHFFFAOYSA-N 0 1 462.388 4.169 50 0 JIAAMN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 ZINC000040058719 569815216 /nfs/dbraw/zinc/81/52/16/569815216.db2.gz OCQGMFTYLFIBBL-UHFFFAOYSA-N 0 1 451.397 4.099 50 0 JIAAMN COc1cc([C@@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000102762027 569822375 /nfs/dbraw/zinc/82/23/75/569822375.db2.gz GDFNDKPKSZGTAM-YPAWHYETSA-N 0 1 468.868 4.244 50 0 JIAAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(F)c(Cl)c2)c1 ZINC000040284688 569823589 /nfs/dbraw/zinc/82/35/89/569823589.db2.gz ITJPDKYYYYXEAL-FQEVSTJZSA-N 0 1 458.877 4.177 50 0 JIAAMN CCOC(=O)C1=C(CN2CCC(C)CC2)N(CC)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000040391273 569825362 /nfs/dbraw/zinc/82/53/62/569825362.db2.gz LMAGQIQWDRZDPZ-FQEVSTJZSA-N 0 1 453.505 4.341 50 0 JIAAMN C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000103008289 569831613 /nfs/dbraw/zinc/83/16/13/569831613.db2.gz FVFJFGYYZOBLJG-YOBWXGAGSA-N 0 1 487.559 4.379 50 0 JIAAMN Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(OCc2cc(=O)n3ccsc3n2)c1 ZINC000041089500 569837196 /nfs/dbraw/zinc/83/71/96/569837196.db2.gz NZIBIIDWSJGMSC-UHFFFAOYSA-N 0 1 461.952 4.098 50 0 JIAAMN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](O)COC(C)(C)C)C2CC2)c1 ZINC000105004025 569849684 /nfs/dbraw/zinc/84/96/84/569849684.db2.gz BVAUONZMURLACZ-QPPBQGQZSA-N 0 1 486.678 4.202 50 0 JIAAMN O=C(NCc1ccncc1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000106606240 569854430 /nfs/dbraw/zinc/85/44/30/569854430.db2.gz LSNMGCOHUAYBRJ-UKILVPOCSA-N 0 1 498.524 4.419 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138080215 569865626 /nfs/dbraw/zinc/86/56/26/569865626.db2.gz SWIKMMFFIIJRSK-YDLHNXBPSA-N 0 1 470.356 4.041 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000169677844 569869040 /nfs/dbraw/zinc/86/90/40/569869040.db2.gz KQUFLCPGNJAUER-NFBKMPQASA-N 0 1 495.085 4.404 50 0 JIAAMN CCCN1CC(=Cc2cccc(OC)c2OC)C2=NC(=S)N[C@@H](c3cccc(OC)c3OC)C2C1 ZINC000211028743 569876083 /nfs/dbraw/zinc/87/60/83/569876083.db2.gz WOJABXNGIBZIKD-QUWQGLEASA-N 0 1 495.645 4.303 50 0 JIAAMN COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(OC)c(O)c5)oc-4c32)c1 ZINC000217726228 569881212 /nfs/dbraw/zinc/88/12/12/569881212.db2.gz XKCVGUHBPYVZJP-INIZCTEOSA-N 0 1 460.438 4.329 50 0 biogenic JIAAMN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c(OCc2ccc(Cl)cc2)c[nH]1 ZINC000218214998 569883043 /nfs/dbraw/zinc/88/30/43/569883043.db2.gz FJTFENORDQYQNS-UHFFFAOYSA-N 0 1 451.954 4.002 50 0 JIAAMN O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 ZINC000244909682 570054265 /nfs/dbraw/zinc/05/42/65/570054265.db2.gz AQYPSONKIQDXRM-UHFFFAOYSA-N 0 1 458.484 4.273 50 0 JIAAMN CC(C)C[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccccc3F)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000245238012 570057342 /nfs/dbraw/zinc/05/73/42/570057342.db2.gz CLHIEJJQODZNSH-LILGSFCHSA-N 0 1 497.570 4.392 50 0 JIAAMN CCC[C@H](O)CN(CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245280360 570061807 /nfs/dbraw/zinc/06/18/07/570061807.db2.gz ODWRUIWCKMYZIS-XUZZJYLKSA-N 0 1 474.667 4.061 50 0 JIAAMN CC(=O)[C@@H]1C(=C(O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000245309443 570063084 /nfs/dbraw/zinc/06/30/84/570063084.db2.gz CWOOILYRPZLLAA-UDFVPUEDSA-N 0 1 469.928 4.297 50 0 JIAAMN COc1cccc(C(O)=C2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000245311336 570063589 /nfs/dbraw/zinc/06/35/89/570063589.db2.gz NTSGWDVOSCHMQR-VZTVMPNDSA-N 0 1 482.511 4.397 50 0 JIAAMN CC(C)COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330396 570066748 /nfs/dbraw/zinc/06/67/48/570066748.db2.gz YBYSYROXAQYCEK-ZJSXRUAMSA-N 0 1 492.657 4.136 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248339442 570078118 /nfs/dbraw/zinc/07/81/18/570078118.db2.gz SWIKMMFFIIJRSK-LYXWCMDISA-N 0 1 470.356 4.041 50 0 JIAAMN CCn1c(CN2CCC[C@@H](C(=O)N3CCN(c4ccc(C)cc4C)CC3)C2)nc2ccccc21 ZINC000249684158 570078512 /nfs/dbraw/zinc/07/85/12/570078512.db2.gz DLPHJISRTWVAEG-HSZRJFAPSA-N 0 1 459.638 4.234 50 0 JIAAMN CCn1c(CN2CCC[C@@H](C(=O)N3CCN(c4c(C)cccc4C)CC3)C2)nc2ccccc21 ZINC000249698242 570078669 /nfs/dbraw/zinc/07/86/69/570078669.db2.gz VRYUQYKBDQDITN-HSZRJFAPSA-N 0 1 459.638 4.234 50 0 JIAAMN O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 ZINC000252509253 570082487 /nfs/dbraw/zinc/08/24/87/570082487.db2.gz YIMVLYISKMTKIR-UHFFFAOYSA-N 0 1 458.484 4.273 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc(O)c(OC)c2)cc1OC ZINC000263586538 570171845 /nfs/dbraw/zinc/17/18/45/570171845.db2.gz VLLNOIVROQCLIW-OAHLLOKOSA-N 0 1 490.464 4.338 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299771641 570175763 /nfs/dbraw/zinc/17/57/63/570175763.db2.gz UXTRZJVCBQVIEQ-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN O=C([O-])CC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000299771641 570175764 /nfs/dbraw/zinc/17/57/64/570175764.db2.gz UXTRZJVCBQVIEQ-NZQKXSOJSA-N 0 1 459.993 4.357 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)n1 ZINC000000674466 193890207 /nfs/dbraw/zinc/89/02/07/193890207.db2.gz RXWGRYUKPVIRML-UHFFFAOYSA-N 0 1 475.368 4.217 50 0 JIAAMN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000001802751 194143185 /nfs/dbraw/zinc/14/31/85/194143185.db2.gz POPLDEXIFABAHK-UHFFFAOYSA-N 0 1 454.552 4.325 50 0 JIAAMN CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)CC(C)(C)[NH2+]1 ZINC000003214342 194240005 /nfs/dbraw/zinc/24/00/05/194240005.db2.gz UJRINFLVLIKSAB-UHFFFAOYSA-N 0 1 450.004 4.180 50 0 JIAAMN CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1cccs1 ZINC000003357347 194298459 /nfs/dbraw/zinc/29/84/59/194298459.db2.gz BTPGLYFQWDORBJ-FQEVSTJZSA-N 0 1 478.039 4.259 50 0 JIAAMN Cc1ccc(CN2CCCN(c3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)cc1 ZINC000009869705 195005529 /nfs/dbraw/zinc/00/55/29/195005529.db2.gz PLNWETBHHIFJCI-UHFFFAOYSA-N 0 1 477.918 4.320 50 0 JIAAMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 ZINC000009908021 195018978 /nfs/dbraw/zinc/01/89/78/195018978.db2.gz GOIKKMFIFYNDDQ-UHFFFAOYSA-N 0 1 467.610 4.320 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)N1CCCC1 ZINC000012604975 195050242 /nfs/dbraw/zinc/05/02/42/195050242.db2.gz FWZAGTZIPZPTCU-VWLOTQADSA-N 0 1 493.629 4.371 50 0 JIAAMN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000012605453 195051105 /nfs/dbraw/zinc/05/11/05/195051105.db2.gz UWLWWSUEXIVTTL-UHFFFAOYSA-N 0 1 460.577 4.222 50 0 JIAAMN Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](C)C)cc2)c1C ZINC000012631537 195063795 /nfs/dbraw/zinc/06/37/95/195063795.db2.gz KCTHSJKBKMELEJ-XMMPIXPASA-N 0 1 451.592 4.137 50 0 JIAAMN COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)[NH+]2CCCC2)c1 ZINC000012731244 195098695 /nfs/dbraw/zinc/09/86/95/195098695.db2.gz WJKBCXLUYJOIDG-AREMUKBSSA-N 0 1 493.629 4.371 50 0 JIAAMN O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012798940 195138140 /nfs/dbraw/zinc/13/81/40/195138140.db2.gz FRYLZUJIVNPKPN-LJQANCHMSA-N 0 1 472.618 4.244 50 0 JIAAMN Brc1ccc(-c2csc3ncnc(N4CCN(C[C@@H]5CCCO5)CC4)c23)cc1 ZINC000012818971 195148519 /nfs/dbraw/zinc/14/85/19/195148519.db2.gz WJXKYQMDRRBION-KRWDZBQOSA-N 0 1 459.413 4.422 50 0 JIAAMN CCC(CC)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 ZINC000012853601 195156166 /nfs/dbraw/zinc/15/61/66/195156166.db2.gz NBBORPYESKRLMQ-LOSJGSFVSA-N 0 1 486.056 4.454 50 0 JIAAMN COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2F)c1 ZINC000020728404 195209033 /nfs/dbraw/zinc/20/90/33/195209033.db2.gz HBQAMTVVDXHUAS-IBGZPJMESA-N 0 1 473.302 4.278 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)n1 ZINC000020978726 195258409 /nfs/dbraw/zinc/25/84/09/195258409.db2.gz LTRVNVYPVGENEK-UHFFFAOYSA-N 0 1 474.970 4.344 50 0 JIAAMN O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n21)Nc1ccccc1C(F)(F)F ZINC000020987111 195260867 /nfs/dbraw/zinc/26/08/67/195260867.db2.gz JFGZSJUQOAHOTF-UHFFFAOYSA-N 0 1 463.416 4.386 50 0 JIAAMN CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)o1 ZINC000058175592 195371735 /nfs/dbraw/zinc/37/17/35/195371735.db2.gz MDSNCZQNQYEAPT-UHFFFAOYSA-N 0 1 470.526 4.215 50 0 JIAAMN Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 ZINC000059415128 195399460 /nfs/dbraw/zinc/39/94/60/195399460.db2.gz AQMMEIYJVYEMNA-BGBUVBPLSA-N 0 1 459.030 4.055 50 0 biogenic JIAAMN CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 ZINC000014741068 519719434 /nfs/dbraw/zinc/71/94/34/519719434.db2.gz FKHJRUDVJYNEHA-UHFFFAOYSA-N 0 1 463.607 4.146 50 0 JIAAMN CCCN1CCN(C(=O)c2ccc(-n3nc(C)c(-c4ccc(F)cc4)c3NC(C)=O)cc2)CC1 ZINC000033037330 519857007 /nfs/dbraw/zinc/85/70/07/519857007.db2.gz DBQPKZPWTZPORX-UHFFFAOYSA-N 0 1 463.557 4.113 50 0 JIAAMN CCCN1CCN(c2nnc(-n3cccc3C(=O)Nc3ccccc3C(F)(F)F)s2)CC1 ZINC000008619163 519861112 /nfs/dbraw/zinc/86/11/12/519861112.db2.gz ZAIDGTQHKAEHSK-UHFFFAOYSA-N 0 1 464.517 4.132 50 0 JIAAMN CCCCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033588 520472738 /nfs/dbraw/zinc/47/27/38/520472738.db2.gz CHSSRUQXJSXMIT-UHFFFAOYSA-N 0 1 486.682 4.084 50 0 JIAAMN CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1OCC ZINC000008720246 521214409 /nfs/dbraw/zinc/21/44/09/521214409.db2.gz KMTYKGMMGNQJSF-UHFFFAOYSA-N 0 1 484.530 4.266 50 0 JIAAMN CCOc1cccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 ZINC000022784834 521382480 /nfs/dbraw/zinc/38/24/80/521382480.db2.gz VAWQIGWHSURRRH-SANMLTNESA-N 0 1 469.585 4.124 50 0 JIAAMN CCOc1ccccc1CNC(=O)[C@@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1 ZINC000033071331 521496516 /nfs/dbraw/zinc/49/65/16/521496516.db2.gz RUEXRTHSOWJNCQ-MRXNPFEDSA-N 0 1 457.372 4.257 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC ZINC000036309245 521534315 /nfs/dbraw/zinc/53/43/15/521534315.db2.gz RKMWNKUKYOJVFN-URXFXBBRSA-N 0 1 474.667 4.096 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309145 521535645 /nfs/dbraw/zinc/53/56/45/521535645.db2.gz XWEAHPLEMPWKGF-DHLKQENFSA-N 0 1 488.694 4.307 50 0 JIAAMN 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COc1ccccc1C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033010388 569616756 /nfs/dbraw/zinc/61/67/56/569616756.db2.gz UVMPMQAIGXQEOU-UHFFFAOYSA-N 0 1 476.577 4.248 50 0 JIAAMN O=C(CSc1nnc(C(=O)Nc2ccc(Cl)cc2)s1)N1CCN(C2CCCCC2)CC1 ZINC000033011512 569617023 /nfs/dbraw/zinc/61/70/23/569617023.db2.gz ZVICBLZTXCNBRW-UHFFFAOYSA-N 0 1 480.059 4.013 50 0 JIAAMN CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1 ZINC000064591961 569622069 /nfs/dbraw/zinc/62/20/69/569622069.db2.gz XMBFONXDPTZGAX-UHFFFAOYSA-N 0 1 471.604 4.397 50 0 JIAAMN Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C ZINC000064591906 569622123 /nfs/dbraw/zinc/62/21/23/569622123.db2.gz OMTRWETWCHAYAR-UHFFFAOYSA-N 0 1 457.939 4.432 50 0 JIAAMN Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(NC2CCCCC2)n1 ZINC000064814580 569632350 /nfs/dbraw/zinc/63/23/50/569632350.db2.gz KOSDQYKKAJBDFM-UHFFFAOYSA-N 0 1 484.453 4.347 50 0 JIAAMN CCn1c2c(C(=O)Nc3ccc(Cl)cc3C)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835893 569636533 /nfs/dbraw/zinc/63/65/33/569636533.db2.gz CXKSKCBFVQLXJI-UHFFFAOYSA-N 0 1 475.980 4.288 50 0 JIAAMN Cc1ccc(C(=O)NCCN(CCc2ccccc2)Cc2ccco2)cc1-n1nnc2cccnc21 ZINC000064925675 569646596 /nfs/dbraw/zinc/64/65/96/569646596.db2.gz ZQPIMSULQHCFEP-UHFFFAOYSA-N 0 1 480.572 4.192 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccccc3CC)c1)NC(=O)CCC2=O ZINC000065011169 569648294 /nfs/dbraw/zinc/64/82/94/569648294.db2.gz WHRDGVBQESAIGA-UHFFFAOYSA-N 0 1 496.589 4.247 50 0 JIAAMN CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3OC)c1)NC(=O)CCC2=O ZINC000065011129 569648355 /nfs/dbraw/zinc/64/83/55/569648355.db2.gz KHBRMYCINMTEGS-UHFFFAOYSA-N 0 1 496.589 4.301 50 0 JIAAMN CCCCCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000034830467 569663823 /nfs/dbraw/zinc/66/38/23/569663823.db2.gz WQTQKVOSDPBTKQ-AREMUKBSSA-N 0 1 471.642 4.476 50 0 JIAAMN CCN1CCN(c2c(CN(C(=O)Cc3ccccc3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034831290 569664162 /nfs/dbraw/zinc/66/41/62/569664162.db2.gz WZFHAAWYGBOZJD-UHFFFAOYSA-N 0 1 477.628 4.441 50 0 JIAAMN CCc1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c1 ZINC000065137431 569668263 /nfs/dbraw/zinc/66/82/63/569668263.db2.gz ROEKUMHKQKRVMU-UHFFFAOYSA-N 0 1 458.609 4.056 50 0 JIAAMN C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000035268871 569679126 /nfs/dbraw/zinc/67/91/26/569679126.db2.gz SCTFLBFPFHWYDX-MOPGFXCFSA-N 0 1 450.608 4.340 50 0 JIAAMN COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)c1 ZINC000035372915 569683454 /nfs/dbraw/zinc/68/34/54/569683454.db2.gz YMPDFZCDJVZLKC-UHFFFAOYSA-N 0 1 466.607 4.007 50 0 JIAAMN CCOC(=O)C1C(CN2CC=C(c3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286188 569683646 /nfs/dbraw/zinc/68/36/46/569683646.db2.gz ARQYSAXBFRIYLZ-QHCPKHFHSA-N 0 1 496.405 4.410 50 0 JIAAMN CCOC(=O)C1C(CN2CCN(c3cc(C)ccc3C)CC2)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067287000 569684326 /nfs/dbraw/zinc/68/43/26/569684326.db2.gz AXXKDZUXZYAJIG-VWLOTQADSA-N 0 1 494.661 4.019 50 0 JIAAMN Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC1 ZINC000067603380 569688710 /nfs/dbraw/zinc/68/87/10/569688710.db2.gz LHKZDPVQCDSAJH-UHFFFAOYSA-N 0 1 481.000 4.355 50 0 JIAAMN O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)[nH]1)Nc1ccccc1 ZINC000071765044 569697323 /nfs/dbraw/zinc/69/73/23/569697323.db2.gz LEQMUMGINOHELP-UHFFFAOYSA-N 0 1 470.359 4.053 50 0 JIAAMN CC(C)CCOc1ccc(CN(CC(C)(C)N(C)C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000072272110 569701382 /nfs/dbraw/zinc/70/13/82/569701382.db2.gz OIHFZGVOWLBLDY-UHFFFAOYSA-N 0 1 474.667 4.498 50 0 JIAAMN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2cc3c(c(OC)c2)OCO3)cc1 ZINC000085876660 569715868 /nfs/dbraw/zinc/71/58/68/569715868.db2.gz QCBIFBDKHRVSIZ-INIZCTEOSA-N 0 1 488.448 4.353 50 0 biogenic JIAAMN COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1NC(C)=O ZINC000089962793 569720620 /nfs/dbraw/zinc/72/06/20/569720620.db2.gz LMLCOKNJOQPCNW-UHFFFAOYSA-N 0 1 473.938 4.360 50 0 JIAAMN Cc1ccc(CN2CCN(c3ccc(NC(=O)C4CCC4)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000036001673 569746030 /nfs/dbraw/zinc/74/60/30/569746030.db2.gz GVAKCWYOPKWRSO-UHFFFAOYSA-N 0 1 460.622 4.292 50 0 JIAAMN Cc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)COC(C)C)CC2)c1Cc1ccccc1F ZINC000036340388 569763849 /nfs/dbraw/zinc/76/38/49/569763849.db2.gz UEGUJRDKEIGINT-DEOSSOPVSA-N 0 1 478.612 4.090 50 0 JIAAMN CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H](O)CN1CCOCC1 ZINC000036342020 569765014 /nfs/dbraw/zinc/76/50/14/569765014.db2.gz TUKSJYNWNQFHFY-ZJSXRUAMSA-N 0 1 496.627 4.406 50 0 JIAAMN COc1ccccc1[C@H](CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 ZINC000036755324 569780529 /nfs/dbraw/zinc/78/05/29/569780529.db2.gz KEMPQGDIJDOCST-WJKGUPJFSA-N 0 1 479.665 4.156 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)c(OC)c1OC ZINC000101236242 569787823 /nfs/dbraw/zinc/78/78/23/569787823.db2.gz PUYIJNAEWMWCFW-LGVFNWMJSA-N 0 1 494.931 4.417 50 0 JIAAMN CCN1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccccc3)c2=O)CC1 ZINC000038545794 569802528 /nfs/dbraw/zinc/80/25/28/569802528.db2.gz OQROXRHYXIZMSD-VWLOTQADSA-N 0 1 451.998 4.291 50 0 JIAAMN Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000102288340 569811827 /nfs/dbraw/zinc/81/18/27/569811827.db2.gz KGJKCEBYSQGEQW-CALCHBBNSA-N 0 1 480.508 4.490 50 0 JIAAMN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000102750497 569820801 /nfs/dbraw/zinc/82/08/01/569820801.db2.gz XRLGXKKKHYJJHA-LRTDBIEQSA-N 0 1 464.478 4.430 50 0 JIAAMN COc1ccc(NC(=O)CS(=O)(=O)c2[nH]c(-c3cccc(C)c3)nc2-c2ccccc2)cc1 ZINC000049421479 569847381 /nfs/dbraw/zinc/84/73/81/569847381.db2.gz BREJLDRPRYUDKZ-UHFFFAOYSA-N 0 1 461.543 4.473 50 0 JIAAMN CCOc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cc(F)ccc2Cl)cc1 ZINC000051316508 569850693 /nfs/dbraw/zinc/85/06/93/569850693.db2.gz GMIVLNGUSXRRPM-UHFFFAOYSA-N 0 1 473.917 4.031 50 0 JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4cccc(Cl)c4)c(O)c3ON2c2ccccc2)c(OC)c1OC ZINC000137519308 569865019 /nfs/dbraw/zinc/86/50/19/569865019.db2.gz PUYIJNAEWMWCFW-YZUZCNPQSA-N 0 1 494.931 4.417 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)C ZINC000169681989 569871010 /nfs/dbraw/zinc/87/10/10/569871010.db2.gz GEKJOAXKPIGCTB-ISKFKSNPSA-N 0 1 488.694 4.368 50 0 JIAAMN CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@H]1CCCO1 ZINC000245280387 570061935 /nfs/dbraw/zinc/06/19/35/570061935.db2.gz OTYXDKPKHYRVPC-RCZVLFRGSA-N 0 1 495.620 4.266 50 0 JIAAMN CCOC(=O)C1C(CN2CC[C@@H](c3ccc(C)cc3)C2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000245381004 570067669 /nfs/dbraw/zinc/06/76/69/570067669.db2.gz ZZJZTCMLYUWDAI-XXBNENTESA-N 0 1 453.970 4.309 50 0 JIAAMN CC(C)n1c(CN2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)nc2ccccc21 ZINC000247970334 570071966 /nfs/dbraw/zinc/07/19/66/570071966.db2.gz DBOMQVCBRRHQMK-XMMPIXPASA-N 0 1 459.638 4.174 50 0 JIAAMN CCN(C)C(=O)[C@H]1CCCN(Cc2nc3ccccc3n2-c2cccc(Br)c2)C1 ZINC000247978874 570072099 /nfs/dbraw/zinc/07/20/99/570072099.db2.gz JBUPGLULESZTOH-KRWDZBQOSA-N 0 1 455.400 4.478 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)C1 ZINC000248093043 570073982 /nfs/dbraw/zinc/07/39/82/570073982.db2.gz WJWZKVIZRNNVMB-IBGZPJMESA-N 0 1 485.554 4.153 50 0 JIAAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248339268 570078078 /nfs/dbraw/zinc/07/80/78/570078078.db2.gz SNKLAHRIDVWWMW-SXTNBDNLSA-N 0 1 470.356 4.041 50 0 JIAAMN CCOC(=O)C1C(CN2CCCC[C@H]2c2ccccc2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000252430820 570080418 /nfs/dbraw/zinc/08/04/18/570080418.db2.gz LZKPPLWELVQRAT-OZXSUGGESA-N 0 1 493.604 4.240 50 0 JIAAMN COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(OC)c3ccccc3c(OC)c12 ZINC000252486265 570081775 /nfs/dbraw/zinc/08/17/75/570081775.db2.gz HKMCCKFPXKMVNJ-HLMUJESESA-N 0 1 497.591 4.488 50 0 JIAAMN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c(OC)c3ccccc3c(OC)c12 ZINC000252486268 570081863 /nfs/dbraw/zinc/08/18/63/570081863.db2.gz HKMCCKFPXKMVNJ-TYKZQMRWSA-N 0 1 497.591 4.488 50 0 JIAAMN Cn1c2ccccc2nc1CN1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000253612889 570104766 /nfs/dbraw/zinc/10/47/66/570104766.db2.gz IKQBXIQXBKXZQZ-IBGZPJMESA-N 0 1 485.554 4.153 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1 ZINC000000667012 193886246 /nfs/dbraw/zinc/88/62/46/193886246.db2.gz OMEQLKVBJQLNNB-UHFFFAOYSA-N 0 1 450.564 4.345 50 0 JIAAMN Cc1cc(NC(=O)COc2cc(S(=O)(=O)Nc3ccccc3)c(Cl)cc2Cl)no1 ZINC000001427020 194119400 /nfs/dbraw/zinc/11/94/00/194119400.db2.gz YSMMZSBPIHFIFZ-UHFFFAOYSA-N 0 1 456.307 4.108 50 0 JIAAMN CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)s1 ZINC000003211828 194239520 /nfs/dbraw/zinc/23/95/20/194239520.db2.gz DJWOWQFBYXQJLN-UHFFFAOYSA-N 0 1 474.560 4.295 50 0 JIAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3cc(C)c4ccccc4n3)cc2)n1 ZINC000003336501 194288102 /nfs/dbraw/zinc/28/81/02/194288102.db2.gz YBNAFGLPJNQVBR-UHFFFAOYSA-N 0 1 493.614 4.482 50 0 JIAAMN COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000003635609 194345115 /nfs/dbraw/zinc/34/51/15/194345115.db2.gz KGHPFUYMDBDNNG-UHFFFAOYSA-N 0 1 461.499 4.075 50 0 JIAAMN COc1cc([C@@H]2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc(OC)c1OC ZINC000008683099 194475900 /nfs/dbraw/zinc/47/59/00/194475900.db2.gz DNASQQILRLLVLP-RPWUZVMVSA-N 0 1 486.524 4.082 50 0 JIAAMN O=C(Nc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1)C1CC1 ZINC000012604876 195049950 /nfs/dbraw/zinc/04/99/50/195049950.db2.gz GOEXZBYHHSZHIB-UHFFFAOYSA-N 0 1 474.174 4.361 50 0 JIAAMN COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 ZINC000012773151 195118900 /nfs/dbraw/zinc/11/89/00/195118900.db2.gz QGIXOLRKUIKOQO-XZOQPEGZSA-N 0 1 458.002 4.056 50 0 JIAAMN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)N2CCCC2)cc1 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50 0 JIAAMN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3C)c1)NC(=O)CCC2=O ZINC000065020734 569648248 /nfs/dbraw/zinc/64/82/48/569648248.db2.gz IQMDHLBXYMGZEA-UHFFFAOYSA-N 0 1 496.589 4.301 50 0 JIAAMN CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000034829563 569663235 /nfs/dbraw/zinc/66/32/35/569663235.db2.gz VQFIPKFGTUSXAO-UHFFFAOYSA-N 0 1 495.693 4.232 50 0 JIAAMN CCN1CCN(c2c(CN(C(=O)NC3CCCCC3)C3CC3)c(C)nn2-c2ccccc2)CC1 ZINC000034831358 569664153 /nfs/dbraw/zinc/66/41/53/569664153.db2.gz HJNIUFBOYXDLQR-UHFFFAOYSA-N 0 1 464.658 4.329 50 0 JIAAMN CCCCNC(=O)N(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(C)C ZINC000034831365 569664216 /nfs/dbraw/zinc/66/42/16/569664216.db2.gz GQQIMJXVQZLQJU-UHFFFAOYSA-N 0 1 458.626 4.182 50 0 JIAAMN CCC(=O)N(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)CC(C)C ZINC000034835291 569664919 /nfs/dbraw/zinc/66/49/19/569664919.db2.gz NIZHPRGPNIWJFM-UHFFFAOYSA-N 0 1 457.638 4.499 50 0 JIAAMN CCN1CCN(c2c(CN(CCCOC)C(=O)NC3CCCCC3)c(C)nn2-c2ccccc2)CC1 ZINC000034835257 569664960 /nfs/dbraw/zinc/66/49/60/569664960.db2.gz LYTWPPNWDCFFHT-UHFFFAOYSA-N 0 1 496.700 4.203 50 0 JIAAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccccc3C)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137494 569668351 /nfs/dbraw/zinc/66/83/51/569668351.db2.gz UDQUWQGONFCCLS-UHFFFAOYSA-N 0 1 458.609 4.192 50 0 JIAAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccn2c(c1)nnc2-c1ccc(F)cc1 ZINC000065296297 569670379 /nfs/dbraw/zinc/67/03/79/569670379.db2.gz YGGWVHFLWYQQSG-UHFFFAOYSA-N 0 1 492.986 4.131 50 0 JIAAMN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1 ZINC000065329753 569674915 /nfs/dbraw/zinc/67/49/15/569674915.db2.gz KFGPUKJAYTZGDD-UHFFFAOYSA-N 0 1 471.001 4.249 50 0 JIAAMN O=C(c1ccccc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035190335 569677966 /nfs/dbraw/zinc/67/79/66/569677966.db2.gz QUGCUCOKYHBCCE-QJGCUMMJSA-N 0 1 483.955 4.355 50 0 biogenic JIAAMN CC[NH+]1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCn2c(-c3ccc(C)cc3)n[n-]c2=S)CC1 ZINC000068822570 569692456 /nfs/dbraw/zinc/69/24/56/569692456.db2.gz XMMUKWIXHKOORG-LJQANCHMSA-N 0 1 496.656 4.465 50 0 JIAAMN COc1ccc([C@H](CNC(=O)CSc2nncn2CCc2cccs2)N2CCCCC2)cc1 ZINC000069497587 569693108 /nfs/dbraw/zinc/69/31/08/569693108.db2.gz GLXGAUVXGYBKKK-QFIPXVFZSA-N 0 1 485.679 4.026 50 0 JIAAMN CC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000071328669 569697003 /nfs/dbraw/zinc/69/70/03/569697003.db2.gz AJWDHHHLQLQJLX-NRFANRHFSA-N 0 1 451.475 4.360 50 0 JIAAMN CCN1CCN(c2ccccc2NC(=O)N(CCc2ccccc2)CC(=O)OC(C)(C)C)CC1 ZINC000072273969 569701466 /nfs/dbraw/zinc/70/14/66/569701466.db2.gz PAKCQTRYZOBHBZ-UHFFFAOYSA-N 0 1 466.626 4.247 50 0 JIAAMN Cc1nn(-c2ncnc3[nH]cnc32)c2c1[C@H](c1ccc(C(=O)N(C)c3ccccc3)cc1)CC(=O)N2 ZINC000072405792 569703886 /nfs/dbraw/zinc/70/38/86/569703886.db2.gz FUWCXUCFUJOIHV-IBGZPJMESA-N 0 1 478.516 4.247 50 0 JIAAMN Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(CCc2c(C)nc3c(O)cccn3c2=O)C1 ZINC000085393505 569710070 /nfs/dbraw/zinc/71/00/70/569710070.db2.gz WZSAWHDZMZIGJS-UHFFFAOYSA-N 0 1 493.611 4.210 50 0 JIAAMN CCCSc1ccccc1N1CCN(CCCCN2C(=O)N[C@H](c3ccccc3)C2=O)CC1 ZINC000096027659 569732097 /nfs/dbraw/zinc/73/20/97/569732097.db2.gz HSQUJSIZPMPVFB-XMMPIXPASA-N 0 1 466.651 4.384 50 0 JIAAMN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113723 569732905 /nfs/dbraw/zinc/73/29/05/569732905.db2.gz ZFYYZUGRXZNJPU-INIZCTEOSA-N 0 1 490.464 4.304 50 0 biogenic JIAAMN O=c1cc2c(c3oc(-c4ccccc4)cc(O)c1-3)[C@@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2 ZINC000096114734 569733884 /nfs/dbraw/zinc/73/38/84/569733884.db2.gz KSNZKCACYYQECH-GOSISDBHSA-N 0 1 477.472 4.478 50 0 biogenic JIAAMN COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000096179153 569737025 /nfs/dbraw/zinc/73/70/25/569737025.db2.gz CADHDHHYHAECGR-ZLNRFVROSA-N 0 1 464.905 4.408 50 0 JIAAMN COCc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)C(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000036316589 569763186 /nfs/dbraw/zinc/76/31/86/569763186.db2.gz ABTSRETYUMDAJV-HHHXNRCGSA-N 0 1 474.649 4.328 50 0 JIAAMN CCCCOC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2F)CC1 ZINC000036340404 569763808 /nfs/dbraw/zinc/76/38/08/569763808.db2.gz QGPOYFHHNVIJIH-RUZDIDTESA-N 0 1 492.639 4.482 50 0 JIAAMN COc1ccc(C2=NN(C(=O)CN3CCCC[C@@H]3C)[C@H](c3ccccc3OC)C2)cc1OC ZINC000036345304 569767789 /nfs/dbraw/zinc/76/77/89/569767789.db2.gz PSYVTTRWVBQWEP-AVRDEDQJSA-N 0 1 451.567 4.265 50 0 JIAAMN Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CN(CC(C)C)C[C@H](O)CN1CCOCC1 ZINC000036346239 569769261 /nfs/dbraw/zinc/76/92/61/569769261.db2.gz OHJCPKMAQAQPAZ-RUZDIDTESA-N 0 1 496.627 4.263 50 0 JIAAMN O=C(NC1CCN(c2ccccc2C(=O)N2CCN(C3CCCC3)CC2)CC1)c1cc(F)cc(F)c1 ZINC000037526309 569793723 /nfs/dbraw/zinc/79/37/23/569793723.db2.gz KRFXSRKPSNKRAD-UHFFFAOYSA-N 0 1 496.602 4.064 50 0 JIAAMN O=C(Nc1ccc2c(c1)OCO2)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1 ZINC000101827733 569805320 /nfs/dbraw/zinc/80/53/20/569805320.db2.gz PDPZUHKIMKYDMV-UHFFFAOYSA-N 0 1 458.861 4.453 50 0 JIAAMN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000040152624 569820325 /nfs/dbraw/zinc/82/03/25/569820325.db2.gz XQSZLKOHPMLKBB-BETUJISGSA-N 0 1 473.364 4.011 50 0 JIAAMN O=C(c1ccc(Cn2c(=O)c3ccccc3[nH]c2=S)cc1)N1CCN(c2ccccc2)CC1 ZINC000102749374 569820656 /nfs/dbraw/zinc/82/06/56/569820656.db2.gz OQSGZQJMZMKMOK-UHFFFAOYSA-N 0 1 456.571 4.070 50 0 JIAAMN CCn1c(CN[C@H](c2cccs2)C(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000040155753 569821060 /nfs/dbraw/zinc/82/10/60/569821060.db2.gz GGFFWAWGDGZCON-JOCHJYFZSA-N 0 1 476.668 4.016 50 0 JIAAMN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000102766833 569823070 /nfs/dbraw/zinc/82/30/70/569823070.db2.gz FJIVOAWQTRMBDA-TZBSWOFLSA-N 0 1 474.513 4.072 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC(C)C ZINC000105003281 569849205 /nfs/dbraw/zinc/84/92/05/569849205.db2.gz SZMXNXCZQRPVEW-WIOPSUGQSA-N 0 1 488.694 4.484 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000105003359 569849528 /nfs/dbraw/zinc/84/95/28/569849528.db2.gz QRGZBJLSJXOBHE-WIOPSUGQSA-N 0 1 488.694 4.307 50 0 JIAAMN CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@H](O)Cc1ccccc1 ZINC000105004394 569849619 /nfs/dbraw/zinc/84/96/19/569849619.db2.gz WXCATHIYEHFGLP-ILBGXUMGSA-N 0 1 478.658 4.487 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2cc(C)ccc2C)cc1Cl ZINC000051316570 569850817 /nfs/dbraw/zinc/85/08/17/569850817.db2.gz XWRGRNOKTNOGQX-UHFFFAOYSA-N 0 1 469.954 4.118 50 0 JIAAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc(F)cc2Cl)cc1Cl ZINC000051316612 569851101 /nfs/dbraw/zinc/85/11/01/569851101.db2.gz IFXHVYSFPIUGDC-UHFFFAOYSA-N 0 1 494.335 4.294 50 0 JIAAMN Cc1ccc(S(=O)(=O)N2C[C@H](C(C)C)N(C(=O)CSc3nc4ccc(C)cc4[nH]3)[C@H]2C)cc1 ZINC000052483528 569852348 /nfs/dbraw/zinc/85/23/48/569852348.db2.gz XSXQUSQWWHTEHA-PGRDOPGGSA-N 0 1 486.663 4.176 50 0 JIAAMN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 ZINC000137649238 569865060 /nfs/dbraw/zinc/86/50/60/569865060.db2.gz MDYJMTVBUCUDLE-ISJGIBHGSA-N 0 1 458.514 4.372 50 0 JIAAMN CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678610 569869154 /nfs/dbraw/zinc/86/91/54/569869154.db2.gz ZXZHKBALOLLGBT-DGOBPVDHSA-N 0 1 487.625 4.228 50 0 JIAAMN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O ZINC000169678610 569869155 /nfs/dbraw/zinc/86/91/55/569869155.db2.gz ZXZHKBALOLLGBT-DGOBPVDHSA-N 0 1 487.625 4.228 50 0 JIAAMN CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679349 569869666 /nfs/dbraw/zinc/86/96/66/569869666.db2.gz XOVIIFHZYVUAEM-CTNGQTDRSA-N 0 1 451.920 4.358 50 0 JIAAMN CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C[C@@H](O)COC(C)C ZINC000169679251 569869625 /nfs/dbraw/zinc/86/96/25/569869625.db2.gz JQUDEFAMVSQVAS-FYYLOGMGSA-N 0 1 474.667 4.059 50 0 JIAAMN O=C1NC(=O)[C@]2(Cc3cccc(F)c3N3CC[C@@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000226802744 570038624 /nfs/dbraw/zinc/03/86/24/570038624.db2.gz AFTPUTHFBRVMRI-RRBBIIPZSA-N 0 1 469.516 4.404 50 0 JIAAMN CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280847 570062096 /nfs/dbraw/zinc/06/20/96/570062096.db2.gz UOOAVECXJGMSEM-LADGPHEKSA-N 0 1 483.584 4.397 50 0 JIAAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@H](c5ccccc5)C[C@@H]43)C2=O)cc1 ZINC000248154896 570075583 /nfs/dbraw/zinc/07/55/83/570075583.db2.gz YNACSKIDWWWLQS-YBVHWXSISA-N 0 1 499.542 4.412 50 0 JIAAMN CCn1c(CN2CCC[C@H](C(=O)N3CCN(c4cccc(C)c4C)CC3)C2)nc2ccccc21 ZINC000249693031 570078695 /nfs/dbraw/zinc/07/86/95/570078695.db2.gz NILXDZFSBOIHMR-QHCPKHFHSA-N 0 1 459.638 4.234 50 0 JIAAMN O=C(Nc1cnn(-c2ccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCCC3)cc2)c1)c1ccoc1 ZINC000299789319 570176872 /nfs/dbraw/zinc/17/68/72/570176872.db2.gz ZZMPIVMRXZZMTG-VWLOTQADSA-N 0 1 487.535 4.424 50 0 JIAAMN