smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)c1cc2c(o1)c(OC)c1ccccc1c2OC ZINC000095552370 185008310 /nfs/dbraw/zinc/00/83/10/185008310.db2.gz PEBKSWHYQNNACZ-UHFFFAOYSA-N 0 0 284.311 4.196 1 0 CIAFRN Oc1ccc(Sc2ccc(O)c3ccccc23)cc1 ZINC000095553085 185008652 /nfs/dbraw/zinc/00/86/52/185008652.db2.gz IKHOBUGSVZZZFJ-UHFFFAOYSA-N 0 0 268.337 4.402 1 0 CIAFRN Cc1csc(-c2[nH]cnc2-c2ccc3ncsc3c2)n1 ZINC000095558931 185009371 /nfs/dbraw/zinc/00/93/71/185009371.db2.gz LLFCXRYULHMNCG-UHFFFAOYSA-N 0 0 298.396 4.118 1 0 CIAFRN COc1ccc(-c2cc(-c3cc4ccccc4[nH]3)no2)cc1 ZINC000095560415 185009529 /nfs/dbraw/zinc/00/95/29/185009529.db2.gz FJAZQCUCERQAHK-UHFFFAOYSA-N 0 0 290.322 4.499 1 0 CIAFRN CC(C)(C)[C@H]1CCC(=O)N2CCC[C@]2(c2ccccc2)C1 ZINC000095567250 185010178 /nfs/dbraw/zinc/01/01/78/185010178.db2.gz YYCFJYMOSHMWKP-QFBILLFUSA-N 0 0 285.431 4.351 3 0 CIAFRN CN(C)c1ccccc1/C=C/c1c(F)cccc1F ZINC000095571865 185010439 /nfs/dbraw/zinc/01/04/39/185010439.db2.gz QXTVXQHHDGICCP-ZHACJKMWSA-N 0 0 259.299 4.201 1 0 CIAFRN Fc1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1C(F)(F)F ZINC000095574951 185011402 /nfs/dbraw/zinc/01/14/02/185011402.db2.gz DAJKCHRFTLWSQQ-SKDRFNHKSA-N 0 0 287.256 4.138 1 0 CIAFRN Fc1ccc(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 ZINC000095581905 185011441 /nfs/dbraw/zinc/01/14/41/185011441.db2.gz WPXJXMALVRCFPX-OAHLLOKOSA-N 0 0 289.737 4.215 1 0 CIAFRN Clc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1 ZINC000095583128 185012512 /nfs/dbraw/zinc/01/25/12/185012512.db2.gz VKNZADDJHLWOFO-OAHLLOKOSA-N 0 0 271.747 4.076 1 0 CIAFRN Cc1cc2[nH]c(C(=O)NC3CCCCCC3)cc2c(C)c1 ZINC000095602525 185015330 /nfs/dbraw/zinc/01/53/30/185015330.db2.gz ANRDRZQBFPDAJD-UHFFFAOYSA-N 0 0 284.403 4.237 1 0 CIAFRN CCCCCc1cc2c(o1)c(N)nc1ccccc21 ZINC000096914611 185128958 /nfs/dbraw/zinc/12/89/58/185128958.db2.gz IWTIXOWAJDXNDM-UHFFFAOYSA-N 0 0 254.333 4.296 1 0 CIAFRN CN1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl ZINC000096921802 185131251 /nfs/dbraw/zinc/13/12/51/185131251.db2.gz UWBHEKAMBZZIHQ-MRXNPFEDSA-N 0 0 270.763 4.121 1 0 CIAFRN CC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(Cl)c2)C1 ZINC000084614697 178903721 /nfs/dbraw/zinc/90/37/21/178903721.db2.gz VEOIGKXRVUODAQ-HOCLYGCPSA-N 0 0 299.817 4.468 1 0 CIAFRN Fc1ccccc1-c1[nH]ccc2c3ccccc3nc1-2 ZINC000100761520 185724138 /nfs/dbraw/zinc/72/41/38/185724138.db2.gz USRNIEZRDZJYJE-UHFFFAOYSA-N 0 0 262.287 4.474 1 0 CIAFRN CN(C)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1 ZINC000103181704 185814319 /nfs/dbraw/zinc/81/43/19/185814319.db2.gz VLUVBGTUZSNYDV-UHFFFAOYSA-N 0 0 297.398 4.478 1 0 CIAFRN CCn1cc(-c2ocnc2Br)c2ccccc21 ZINC000103292210 185827034 /nfs/dbraw/zinc/82/70/34/185827034.db2.gz VRKDJZOUUKAYLE-UHFFFAOYSA-N 0 0 291.148 4.079 1 0 CIAFRN Fc1cccc(F)c1C1=N[C@H](c2ccccc2Cl)CO1 ZINC000103293108 185827546 /nfs/dbraw/zinc/82/75/46/185827546.db2.gz IJFDGARITQKLGZ-ZDUSSCGKSA-N 0 0 293.700 4.136 1 0 CIAFRN C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@H](O)C3 ZINC000169304519 188656429 /nfs/dbraw/zinc/65/64/29/188656429.db2.gz CFQVCHDGVRHXNM-KIAPVTNNSA-N 0 0 284.399 4.357 1 0 CIAFRN FC(F)(F)c1ccccc1-c1ccc2n[nH]cc2c1 ZINC000169329423 188658994 /nfs/dbraw/zinc/65/89/94/188658994.db2.gz PJYBQLCOMOPZIT-UHFFFAOYSA-N 0 0 262.234 4.249 1 0 CIAFRN CO[C@@H](C)c1oc2c(cc3c(C)cc(=O)oc3c2C)c1C ZINC000001026739 169686694 /nfs/dbraw/zinc/68/66/94/169686694.db2.gz JFSRDKGQQWQUPR-NSHDSACASA-N 0 0 286.327 4.172 3 0 CIAFRN CC(C)n1c2ccccc2c(=O)nc1-c1ccc(Cl)cc1 ZINC000001849251 169759959 /nfs/dbraw/zinc/75/99/59/169759959.db2.gz PMQQDJFDYHQFOR-UHFFFAOYSA-N 0 0 298.773 4.298 1 0 CIAFRN COc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1 ZINC000004239364 169947539 /nfs/dbraw/zinc/94/75/39/169947539.db2.gz FTCMNUDXCSOFHG-UHFFFAOYSA-N 0 0 295.317 4.035 1 0 CIAFRN CCOc1ccc(Nc2cc(C)c3ccc(=O)cc-3[nH]2)cc1 ZINC000004961126 170045734 /nfs/dbraw/zinc/04/57/34/170045734.db2.gz IDVWZXQWLICJMU-UHFFFAOYSA-N 0 0 294.354 4.391 1 0 CIAFRN Cc1ccc(NC2=NC(=Cc3ccccc3)C(Cl)=N2)cc1 ZINC000005553222 170112439 /nfs/dbraw/zinc/11/24/39/170112439.db2.gz IEJNELASGAOHNB-RVDMUPIBSA-N 0 0 295.773 4.455 1 0 CIAFRN CC(=O)NC(C)(C)[C@H]1CCC(C)=C(c2ccccc2)C1 ZINC000005757441 170137379 /nfs/dbraw/zinc/13/73/79/170137379.db2.gz PWOMHBOFMXNNQO-INIZCTEOSA-N 0 0 271.404 4.175 1 0 CIAFRN Cc1cc(C)c(N[S@](=O)c2ccc(Cl)cc2)c(C)c1 ZINC000005846712 170146847 /nfs/dbraw/zinc/14/68/47/170146847.db2.gz LDBGOSHNIGEFLX-IBGZPJMESA-N 0 0 293.819 4.400 1 0 CIAFRN S=C1Cc2c3ccccc3[nH]c2-c2ccccc2N1 ZINC000006576335 170214659 /nfs/dbraw/zinc/21/46/59/170214659.db2.gz SYJYRVGOOBZSGE-UHFFFAOYSA-N 0 0 264.353 4.130 1 0 CIAFRN C[C@H]1C(=O)[C@H](C)[C@H](c2cccs2)N[C@H]1c1cccs1 ZINC000006576674 170214921 /nfs/dbraw/zinc/21/49/21/170214921.db2.gz MUTNIEJDQJDXMD-DMTCVQMQSA-N 0 0 291.441 4.037 1 0 CIAFRN Cc1nc2ccccc2c2oc(C(=O)NCCC(C)C)cc21 ZINC000006738165 170236814 /nfs/dbraw/zinc/23/68/14/170236814.db2.gz WRNCJYYVGLCOBB-UHFFFAOYSA-N 0 0 296.370 4.065 1 0 CIAFRN Cc1ccccc1NC(=O)Nc1cc2sccc2n1C ZINC000006806708 170245431 /nfs/dbraw/zinc/24/54/31/170245431.db2.gz TVBUTYGANSLIED-UHFFFAOYSA-N 0 0 285.372 4.192 1 0 CIAFRN CC(C)c1ccc(/C=C/c2cc(=O)n3ccsc3n2)cc1 ZINC000006822733 170246478 /nfs/dbraw/zinc/24/64/78/170246478.db2.gz BSNVLFQJDRTBRL-VMPITWQZSA-N 0 0 296.395 4.050 1 0 CIAFRN CCc1cccc2c1nc1c(c2-c2ccccc2)CCO1 ZINC000007991699 170312377 /nfs/dbraw/zinc/31/23/77/170312377.db2.gz QWZQPTUXDTYIRV-UHFFFAOYSA-N 0 0 275.351 4.399 1 0 CIAFRN Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1 ZINC000008680091 170345152 /nfs/dbraw/zinc/34/51/52/170345152.db2.gz NRDAHWVAKMEMEF-UHFFFAOYSA-N 0 0 291.350 4.185 3 0 CIAFRN c1cn([C@@H](c2cc3ccccc3o2)c2ccccc2)cn1 ZINC000009133220 170364409 /nfs/dbraw/zinc/36/44/09/170364409.db2.gz HUNAMAAZIPURJH-GOSISDBHSA-N 0 0 274.323 4.267 1 0 CIAFRN CC(C)n1nc(-c2ccccc2)c(-c2ccccc2)cc1=O ZINC000013470383 170552858 /nfs/dbraw/zinc/55/28/58/170552858.db2.gz XWWUZEQDFUUCFJ-UHFFFAOYSA-N 0 0 290.366 4.158 1 0 CIAFRN C[C@@]12CC=C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 ZINC000013511646 170557284 /nfs/dbraw/zinc/55/72/84/170557284.db2.gz NPOXXVUZFVQYGT-DYKIIFRCSA-N 0 0 272.432 4.476 1 0 CIAFRN Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F ZINC000013787510 170594334 /nfs/dbraw/zinc/59/43/34/170594334.db2.gz BBKNKFCLJAUUQL-UHFFFAOYSA-N 0 0 298.745 4.427 1 0 CIAFRN CC1SC(c2ccc(-c3ccccc3)cc2)=NC1=O ZINC000013822643 170599475 /nfs/dbraw/zinc/59/94/75/170599475.db2.gz MLEGUMXWTTZVPO-UHFFFAOYSA-N 0 0 267.353 4.491 1 0 CIAFRN CC[C@H](c1ccccc1)[C@H](CC)c1ccc(O)cn1 ZINC000028456102 171558526 /nfs/dbraw/zinc/55/85/26/171558526.db2.gz MQIGESBPQJLPIV-CVEARBPZSA-N 0 0 255.361 4.475 1 0 CIAFRN COc1ccc(C2=Cc3ccccc3CC2)cc1OC ZINC000028651078 171569811 /nfs/dbraw/zinc/56/98/11/171569811.db2.gz CUFZHHHXCYGADT-UHFFFAOYSA-N 0 0 266.340 4.191 1 0 CIAFRN C=C(c1cc(Cl)ccc1OCC(C)C)n1ccnc1 ZINC000028766344 171573655 /nfs/dbraw/zinc/57/36/55/171573655.db2.gz PYLKRJAXTMDBOX-UHFFFAOYSA-N 0 0 276.767 4.090 1 0 CIAFRN COc1c(C)cc(-c2nc3ccccc3o2)cc1C ZINC000028964964 171582309 /nfs/dbraw/zinc/58/23/09/171582309.db2.gz UISBVINLKXYYPJ-UHFFFAOYSA-N 0 0 253.301 4.120 1 0 CIAFRN CNc1ccc(-c2nc3ccccc3s2)cc1F ZINC000035273328 172093435 /nfs/dbraw/zinc/09/34/35/172093435.db2.gz DJMIBNREIRRMKC-UHFFFAOYSA-N 0 0 258.321 4.144 1 0 CIAFRN O=C(N[C@@H](CC1=CCCCC1)c1ccccc1)C(F)(F)F ZINC000038142324 174134694 /nfs/dbraw/zinc/13/46/94/174134694.db2.gz ZVKOMUUFTGMLEF-AWEZNQCLSA-N 0 0 297.320 4.297 3 0 CIAFRN COc1ccc2c(c1)SCc1cn(-c3ccccc3)nc1-2 ZINC000040413705 174254894 /nfs/dbraw/zinc/25/48/94/174254894.db2.gz MENUIJNRHPGOEP-UHFFFAOYSA-N 0 0 294.379 4.154 1 0 CIAFRN Clc1cccc([C@H]2ON=C(c3ccccc3Cl)O2)c1 ZINC000040421704 174258078 /nfs/dbraw/zinc/25/80/78/174258078.db2.gz HIOWDZZIBUXEHQ-CQSZACIVSA-N 0 0 294.137 4.401 1 0 CIAFRN O=c1cc(-c2cnc3ccccc3c2)c2ccccc2o1 ZINC000040423689 174258409 /nfs/dbraw/zinc/25/84/09/174258409.db2.gz DXBIPMDCASJTFV-UHFFFAOYSA-N 0 0 273.291 4.008 1 0 CIAFRN CCc1ccc([C@H]2ON=C(c3cccc(Cl)c3)O2)cc1 ZINC000040422884 174258562 /nfs/dbraw/zinc/25/85/62/174258562.db2.gz KSKZRZAUHCLOKF-MRXNPFEDSA-N 0 0 287.746 4.310 1 0 CIAFRN O=c1oc(Cl)ccc1Cc1ccc2ccccc2c1 ZINC000040632501 174358995 /nfs/dbraw/zinc/35/89/95/174358995.db2.gz BNJLLBLRQUBHNX-UHFFFAOYSA-N 0 0 270.715 4.037 1 0 CIAFRN COc1cc(/C=C\C=C\c2ccccc2)cc(OC)c1OC ZINC000040918759 174433105 /nfs/dbraw/zinc/43/31/05/174433105.db2.gz WQONAUZOGFQAHM-RLCSYUECSA-N 0 0 296.366 4.439 1 0 CIAFRN CC1(C)C=C(c2ccncc2)c2cc(Cl)ccc2O1 ZINC000045193424 175326919 /nfs/dbraw/zinc/32/69/19/175326919.db2.gz OIDPEUUARNKRJZ-UHFFFAOYSA-N 0 0 271.747 4.338 1 0 CIAFRN Clc1cccnc1-c1ccc(N2CCCCCC2)nc1 ZINC000045254881 175336593 /nfs/dbraw/zinc/33/65/93/175336593.db2.gz IOGGUIGNMLVTMV-UHFFFAOYSA-N 0 0 287.794 4.177 1 0 CIAFRN CCC[C@@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045288181 175353894 /nfs/dbraw/zinc/35/38/94/175353894.db2.gz KVLMFFRRCDTRCT-SFHVURJKSA-N 0 0 270.372 4.398 1 0 CIAFRN FC(F)(F)Oc1ccc(Nc2noc3ccccc23)cc1 ZINC000045300174 175355220 /nfs/dbraw/zinc/35/52/20/175355220.db2.gz IYBMCJQELFUABB-UHFFFAOYSA-N 0 0 294.232 4.470 1 0 CIAFRN Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000045337594 175360759 /nfs/dbraw/zinc/36/07/59/175360759.db2.gz FSOFHLFLALDBIC-VMMSNCAXSA-N 0 0 278.399 4.201 1 0 CIAFRN C[C@@H]1CC[C@H](C)N1c1ccc(-c2c[nH]c3ccccc23)nn1 ZINC000045340339 175361300 /nfs/dbraw/zinc/36/13/00/175361300.db2.gz PFZMCDNBEBHNGO-BETUJISGSA-N 0 0 292.386 4.002 1 0 CIAFRN Cc1ccc2c(c1)CN(CCCc1ccccc1)C(=S)N2 ZINC000045370172 175363679 /nfs/dbraw/zinc/36/36/79/175363679.db2.gz STVDIXICDUVAPH-UHFFFAOYSA-N 0 0 296.439 4.140 1 0 CIAFRN Cc1ccc([C@@H]2CC(=O)c3ccc(C)cc3O2)cc1 ZINC000045368965 175363815 /nfs/dbraw/zinc/36/38/15/175363815.db2.gz MIEPNGHJBCGJAW-INIZCTEOSA-N 0 0 252.313 4.010 1 0 in-vivo CIAFRN CC(C)[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c32 ZINC000045391920 175375296 /nfs/dbraw/zinc/37/52/96/175375296.db2.gz IANCEOVFWGACTF-INIZCTEOSA-N 0 0 263.344 4.353 1 0 CIAFRN CC(C)[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c32 ZINC000045391917 175375303 /nfs/dbraw/zinc/37/53/03/175375303.db2.gz IANCEOVFWGACTF-MRXNPFEDSA-N 0 0 263.344 4.353 1 0 CIAFRN CCOP(=O)(OCC)[C@@H]1CN1[C@H](CC)c1ccccc1 ZINC000071296152 176112075 /nfs/dbraw/zinc/11/20/75/176112075.db2.gz SJKZEXKYQGUZOT-YGFGXBMJSA-N 0 0 297.335 4.046 1 0 CIAFRN CCn1c2ccccc2c2cc(-c3ccccc3)oc(=O)c21 ZINC000072110892 176317619 /nfs/dbraw/zinc/31/76/19/176317619.db2.gz AQRLTKATUZPKPB-UHFFFAOYSA-N 0 0 289.334 4.435 1 0 CIAFRN COc1ccc(/C=C/C(=O)n2ccc3cc(F)ccc32)cc1 ZINC000072118308 176319145 /nfs/dbraw/zinc/31/91/45/176319145.db2.gz UEYIUEIBNPSQMF-RUDMXATFSA-N 0 0 295.313 4.143 1 0 CIAFRN CCO[P@](=O)(NC(C)C)Oc1ccc2ccccc2c1 ZINC000072123377 176320240 /nfs/dbraw/zinc/32/02/40/176320240.db2.gz AJCGJLRDLCHDJL-HXUWFJFHSA-N 0 0 293.303 4.361 1 0 CIAFRN CCO[P@](=O)(NC(C)C)Oc1ccc(C)cc1Cl ZINC000072122892 176320326 /nfs/dbraw/zinc/32/03/26/176320326.db2.gz JTTHKUQVPWCYDM-GOSISDBHSA-N 0 0 291.715 4.170 1 0 CIAFRN Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1 ZINC000072134199 176321702 /nfs/dbraw/zinc/32/17/02/176321702.db2.gz UNZDSTPPRCJGIO-MDZDMXLPSA-N 0 0 297.745 4.143 1 0 CIAFRN Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1 ZINC000072139663 176323070 /nfs/dbraw/zinc/32/30/70/176323070.db2.gz PONWCOIADALMOV-IZZDOVSWSA-N 0 0 266.275 4.046 1 0 CIAFRN COc1ccc(NCc2coc(-c3ccc(F)cc3)n2)cc1 ZINC000072142365 176323410 /nfs/dbraw/zinc/32/34/10/176323410.db2.gz ICIZESGIWVFPKA-UHFFFAOYSA-N 0 0 298.317 4.101 1 0 CIAFRN Cn1c2cnc3ccccc3c2nc1C1CCCCC1 ZINC000072175528 176334118 /nfs/dbraw/zinc/33/41/18/176334118.db2.gz YUVIHAZSLRJYNU-UHFFFAOYSA-N 0 0 265.360 4.169 1 0 CIAFRN C[C@H]1C=C[C@H](C)N1Cc1coc(-c2ccccc2Cl)n1 ZINC000072185465 176335815 /nfs/dbraw/zinc/33/58/15/176335815.db2.gz SNPHHIJMCLRVBQ-RYUDHWBXSA-N 0 0 288.778 4.144 1 0 CIAFRN Cc1csc2cc(C(=O)N[C@H](C)c3ccccc3)cnc12 ZINC000072323004 176369221 /nfs/dbraw/zinc/36/92/21/176369221.db2.gz JKSQDGMRYZJFCG-GFCCVEGCSA-N 0 0 296.395 4.096 2 0 CIAFRN CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1 ZINC000049112457 519047711 /nfs/dbraw/zinc/04/77/11/519047711.db2.gz PQPVHIHIJVIEQG-UHFFFAOYSA-N 0 0 260.406 4.042 1 0 in-vivo CIAFRN CCCCC1=Cc2ccccc2[P@@](=O)(OCC)O1 ZINC000049111294 519917305 /nfs/dbraw/zinc/91/73/05/519917305.db2.gz ZNLVPMWPUBRSPQ-GOSISDBHSA-N 0 0 266.277 4.103 1 0 CIAFRN CCCCCC[C@@H]1CN(c2ccccc2F)C(=O)O1 ZINC000049069373 520122429 /nfs/dbraw/zinc/12/24/29/520122429.db2.gz OCFATFJGYYVOKA-GFCCVEGCSA-N 0 0 265.328 4.121 1 0 CIAFRN Cc1[nH]c2ccc(Cl)cc2c(=O)c1Cc1ccccc1 ZINC000064528357 525426638 /nfs/dbraw/zinc/42/66/38/525426638.db2.gz ZUHZTROFMWDPDQ-UHFFFAOYSA-N 0 0 283.758 4.081 1 0 CIAFRN Cc1ccc([C@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1 ZINC000061902674 525978816 /nfs/dbraw/zinc/97/88/16/525978816.db2.gz FAQDKJBNXMNCPJ-INIZCTEOSA-N 0 0 298.773 4.120 3 0 CIAFRN Fc1ccc(-c2nc3sccn3c2-c2ccncc2)cc1 ZINC000063539254 526316899 /nfs/dbraw/zinc/31/68/99/526316899.db2.gz PYDWRLNPMMKKCI-UHFFFAOYSA-N 0 0 295.342 4.264 1 0 CIAFRN Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1 ZINC000068249303 526356281 /nfs/dbraw/zinc/35/62/81/526356281.db2.gz XOXWOPNBJDVSJP-UHFFFAOYSA-N 0 0 277.279 4.059 1 0 in-vivo CIAFRN O=C([C@@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)F ZINC000049126036 526450377 /nfs/dbraw/zinc/45/03/77/526450377.db2.gz NOYVSSPMDRUWCC-JTQLQIEISA-N 0 0 298.226 4.114 1 0 in-vivo CIAFRN c1cn(CCCCn2c3ccccc3c3ccccc32)cn1 ZINC000049111548 526531291 /nfs/dbraw/zinc/53/12/91/526531291.db2.gz ZYAPNNYQULYQGL-UHFFFAOYSA-N 0 0 289.382 4.471 1 0 CIAFRN C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 ZINC000015054423 560228226 /nfs/dbraw/zinc/22/82/26/560228226.db2.gz PIBJADPEZQHMQS-CMKMFDCUSA-N 0 0 284.355 4.183 1 0 biogenic,in-vitro CIAFRN Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1 ZINC000012504364 581093086 /nfs/dbraw/zinc/09/30/86/581093086.db2.gz NBDZLUOYAAVYHF-UHFFFAOYSA-N 0 0 293.345 4.006 1 0 in-vivo CIAFRN CCCc1cc(-c2noc3cc(O)ccc32)c(CC)cc1O ZINC000013583562 581093294 /nfs/dbraw/zinc/09/32/94/581093294.db2.gz XSWVYGHDSDATRA-UHFFFAOYSA-N 0 0 297.354 4.421 1 0 CIAFRN CC[C@@H]1Oc2c(C)c(O)ccc2-c2ccc(O)c(C)c21 ZINC000003987048 581094297 /nfs/dbraw/zinc/09/42/97/581094297.db2.gz 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CCOP(=O)(OCC)[C@H]1CN1[C@H](CC)c1ccccc1 ZINC000071296151 176111985 /nfs/dbraw/zinc/11/19/85/176111985.db2.gz SJKZEXKYQGUZOT-YSPPHNQVSA-N 0 0 297.335 4.046 1 0 CIAFRN O=c1cc(Nc2ccccc2)cc(-c2ccccc2)o1 ZINC000071329594 176124301 /nfs/dbraw/zinc/12/43/01/176124301.db2.gz BIFPQRIJQZUUTR-UHFFFAOYSA-N 0 0 263.296 4.050 1 0 CIAFRN CCCCCCN1CCc2c(c3cc(F)ccc3n2C)C1 ZINC000071331614 176125220 /nfs/dbraw/zinc/12/52/20/176125220.db2.gz CGUBGHGIGZTILT-UHFFFAOYSA-N 0 0 288.410 4.256 1 0 CIAFRN O=C(/C=C/c1ccccc1)n1c(=S)oc2ccccc21 ZINC000072112994 176317637 /nfs/dbraw/zinc/31/76/37/176317637.db2.gz FSFGFGPKYCDLAC-ZHACJKMWSA-N 0 0 281.336 4.317 1 0 CIAFRN COc1ccc2c(ccn2C(=O)/C=C/c2ccccc2)c1 ZINC000072114882 176318166 /nfs/dbraw/zinc/31/81/66/176318166.db2.gz MYKQXRZBNCOEHK-JXMROGBWSA-N 0 0 277.323 4.004 1 0 CIAFRN CC1(C)CCc2c3[nH]c4ccccc4c3cc(C=O)c2O1 ZINC000072114269 176318471 /nfs/dbraw/zinc/31/84/71/176318471.db2.gz JADFZXJOTMKRBS-UHFFFAOYSA-N 0 0 279.339 4.237 1 0 CIAFRN Cc1cccc(Nc2cccc(-c3ccncc3)n2)c1 ZINC000072113568 176318478 /nfs/dbraw/zinc/31/84/78/176318478.db2.gz RFBAUMUETAHWOR-UHFFFAOYSA-N 0 0 261.328 4.196 1 0 CIAFRN Cc1cccc(N2CC[C@H](c3ccccc3)OC2=O)c1 ZINC000072114867 176318573 /nfs/dbraw/zinc/31/85/73/176318573.db2.gz MYYQROWSYYOFPQ-MRXNPFEDSA-N 0 0 267.328 4.083 1 0 CIAFRN CCO[P@@](=O)(NC(C)C)Oc1ccc2ccccc2c1 ZINC000072123376 176320259 /nfs/dbraw/zinc/32/02/59/176320259.db2.gz AJCGJLRDLCHDJL-FQEVSTJZSA-N 0 0 293.303 4.361 1 0 CIAFRN CN(c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1)C(C)(C)C ZINC000072136063 176322457 /nfs/dbraw/zinc/32/24/57/176322457.db2.gz YGTRILJIJULMNL-LSDHHAIUSA-N 0 0 284.403 4.319 1 0 CIAFRN CCCc1nc2ccc(C)cn2c1Cc1ccc(C)cc1 ZINC000072137978 176322847 /nfs/dbraw/zinc/32/28/47/176322847.db2.gz MCYVFLLKODLFTI-UHFFFAOYSA-N 0 0 278.399 4.494 3 0 CIAFRN C[C@@H]1C=C[C@@H](C)N1Cc1coc(-c2ccccc2Cl)n1 ZINC000072185466 176335722 /nfs/dbraw/zinc/33/57/22/176335722.db2.gz SNPHHIJMCLRVBQ-VXGBXAGGSA-N 0 0 288.778 4.144 1 0 CIAFRN CC[C@@H](C)OC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000078772439 177384802 /nfs/dbraw/zinc/38/48/02/177384802.db2.gz KJVVABVZXDOCQP-ZIAGYGMSSA-N 0 0 262.393 4.330 1 0 CIAFRN Cc1ccc(N2CCCC[C@@H]2Nc2ccccc2N)cc1 ZINC000086865131 327159508 /nfs/dbraw/zinc/15/95/08/327159508.db2.gz QORXIAMYRAGXTI-GOSISDBHSA-N 0 0 281.403 4.006 2 0 CIAFRN CCN(CC)C(=S)S[C@H](CC(C)=O)c1ccccc1 ZINC000049582990 520567485 /nfs/dbraw/zinc/56/74/85/520567485.db2.gz VAUDHKINTBQXDL-CQSZACIVSA-N 0 0 295.473 4.067 1 0 CIAFRN C[C@](O)(c1nc(-c2ccccc2)cs1)c1cccc(F)c1 ZINC000061898825 525187525 /nfs/dbraw/zinc/18/75/25/525187525.db2.gz RQWQBTRGXMWTNR-QGZVFWFLSA-N 0 0 299.370 4.205 3 0 CIAFRN Cc1[nH]c2cc(Cl)ccc2c(=O)c1-c1ccccc1 ZINC000064541069 525419987 /nfs/dbraw/zinc/41/99/87/525419987.db2.gz WAMGJTAUNMXGNZ-UHFFFAOYSA-N 0 0 269.731 4.157 1 0 CIAFRN Cc1ccc2cc(-c3n[nH]c4ccc(C)cc43)[nH]c2c1 ZINC000064540627 526223885 /nfs/dbraw/zinc/22/38/85/526223885.db2.gz RJCHFZFYZBQJNW-UHFFFAOYSA-N 0 0 261.328 4.328 1 0 CIAFRN c1[nH]c2ccccc2c1-c1coc(Cc2ccccc2)n1 ZINC000049111586 526392074 /nfs/dbraw/zinc/39/20/74/526392074.db2.gz ONYOUIXAGMHUFM-UHFFFAOYSA-N 0 0 274.323 4.414 1 0 CIAFRN CC(=O)OC[C@@]1(C)C=C(C)[C@]23CCC[C@@]21CC[C@H]3C ZINC000095909209 560059971 /nfs/dbraw/zinc/05/99/71/560059971.db2.gz RXXAPCMCUQFCMQ-VDNDLQMASA-N 0 0 262.393 4.102 1 0 biogenic,in-vitro CIAFRN Cc1cc2ccc(C)c(CCC(=O)C(C)C)c2cc1O ZINC000013300792 560213876 /nfs/dbraw/zinc/21/38/76/560213876.db2.gz GWIKNMRFHCFVPY-UHFFFAOYSA-N 0 0 270.372 4.320 1 0 biogenic,in-vitro CIAFRN CC(=O)OC1[C@]2(C)CCC[C@@]1(C)[C@@H]1CC(C)(C)C[C@H]12 ZINC000100781961 571836539 /nfs/dbraw/zinc/83/65/39/571836539.db2.gz UMESJHMLICGCDG-VGWXVEKNSA-N 0 0 264.409 4.181 1 0 endogenous,in-man CIAFRN CCCCCCc1ccc(Oc2ncccn2)c(O)c1 ZINC000029050288 581095278 /nfs/dbraw/zinc/09/52/78/581095278.db2.gz CWDKJRBSXCNZHS-UHFFFAOYSA-N 0 0 272.348 4.097 1 0 in-vivo CIAFRN Cc1ccc2[nH]c3c(c2c1)CCCc1c[nH]c(=S)nc1-3 ZINC000082148977 177924049 /nfs/dbraw/zinc/92/40/49/177924049.db2.gz ITYYOQXAVSWYCM-UHFFFAOYSA-N 0 0 281.384 4.085 1 0 CIAFRN COC(=O)c1ccccc1Nc1c(O)ccc2ccccc21 ZINC000095553387 185008198 /nfs/dbraw/zinc/00/81/98/185008198.db2.gz QKFQNDYOMJOPGW-UHFFFAOYSA-N 0 0 293.322 4.076 1 0 CIAFRN CCCCC[C@H]1CC(=O)c2cccc(Br)c2O1 ZINC000095553634 185008355 /nfs/dbraw/zinc/00/83/55/185008355.db2.gz HJUFZXRTKOYTPJ-JTQLQIEISA-N 0 0 297.192 4.363 1 0 CIAFRN Cc1nccc2c3ccc(O)cc3n(Cc3ccccc3)c21 ZINC000095552106 185008773 /nfs/dbraw/zinc/00/87/73/185008773.db2.gz SZJTUBCBHRFAAE-UHFFFAOYSA-N 0 0 288.350 4.252 1 0 CIAFRN CC(C)(C)c1cc(C(C)(C)CO)cc(C(C)(C)C)c1O ZINC000095564359 185010666 /nfs/dbraw/zinc/01/06/66/185010666.db2.gz OSDKIQWYCLOZJD-UHFFFAOYSA-N 0 0 278.436 4.257 1 0 CIAFRN Clc1ccc2nc(/C=C/c3cccnc3)ccc2c1 ZINC000095577372 185011241 /nfs/dbraw/zinc/01/12/41/185011241.db2.gz AQBUNPWMHNDBKJ-ZZXKWVIFSA-N 0 0 266.731 4.454 1 0 CIAFRN Cc1ccc2cc(Cn3ccnc3)n(-c3ccccc3)c2c1 ZINC000095590612 185014479 /nfs/dbraw/zinc/01/44/79/185014479.db2.gz YUUCPWQBURYNLY-UHFFFAOYSA-N 0 0 287.366 4.184 1 0 CIAFRN Cc1cc2[nH]cc(C(=O)NC3CCCCCC3)c2c(C)c1 ZINC000095604241 185014997 /nfs/dbraw/zinc/01/49/97/185014997.db2.gz KSTZBBDKCWMZMP-UHFFFAOYSA-N 0 0 284.403 4.237 1 0 CIAFRN Cn1c(-c2ccc(NCCF)cc2)cc2ccccc21 ZINC000096908588 185127950 /nfs/dbraw/zinc/12/79/50/185127950.db2.gz JRJKUHMJNHFTEV-UHFFFAOYSA-N 0 0 268.335 4.227 1 0 CIAFRN OCc1ccccc1Nc1ccnc2cc(Cl)ccc21 ZINC000096914883 185128996 /nfs/dbraw/zinc/12/89/96/185128996.db2.gz NMXWHPJUBCZMFS-UHFFFAOYSA-N 0 0 284.746 4.124 1 0 CIAFRN CN1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl ZINC000096921801 185131570 /nfs/dbraw/zinc/13/15/70/185131570.db2.gz UWBHEKAMBZZIHQ-INIZCTEOSA-N 0 0 270.763 4.121 1 0 CIAFRN COc1ccc(Nc2ccnc3ccsc32)cc1 ZINC000096937307 185133086 /nfs/dbraw/zinc/13/30/86/185133086.db2.gz HPQDAWVFQOTEOB-UHFFFAOYSA-N 0 0 256.330 4.049 1 0 CIAFRN COc1cccc(Nc2ccnc3ccsc32)c1 ZINC000096937306 185133280 /nfs/dbraw/zinc/13/32/80/185133280.db2.gz QHHYGJKCELALHB-UHFFFAOYSA-N 0 0 256.330 4.049 1 0 CIAFRN CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(Cl)c2)C1 ZINC000084614686 178903860 /nfs/dbraw/zinc/90/38/60/178903860.db2.gz WTDXFTLMNUGNJE-HOCLYGCPSA-N 0 0 281.827 4.329 1 0 CIAFRN Fc1ccccc1-n1cc(-c2ccnc3ccccc32)cn1 ZINC000084615550 178904024 /nfs/dbraw/zinc/90/40/24/178904024.db2.gz GYLQALWWVWBMCV-UHFFFAOYSA-N 0 0 289.313 4.227 1 0 CIAFRN Fc1ccc(C2=NOCc3c(Cl)cccc32)cc1Cl ZINC000103188559 185814660 /nfs/dbraw/zinc/81/46/60/185814660.db2.gz BOSAAJKDENTPLL-UHFFFAOYSA-N 0 0 296.128 4.415 1 0 CIAFRN Clc1cccc(C2=NOCc3ccccc32)c1Cl ZINC000103185951 185814939 /nfs/dbraw/zinc/81/49/39/185814939.db2.gz PLGGGOURBWLMRM-UHFFFAOYSA-N 0 0 278.138 4.276 1 0 CIAFRN CCOC(=O)c1c(C)oc2ccc(Oc3ccccn3)cc21 ZINC000169337533 188659546 /nfs/dbraw/zinc/65/95/46/188659546.db2.gz ILVGZWWWYKSSGR-UHFFFAOYSA-N 0 0 297.310 4.105 1 0 CIAFRN CCc1c2cccc3ccc(c1-c1ccc(O)cc1)n32 ZINC000000008637 169505608 /nfs/dbraw/zinc/50/56/08/169505608.db2.gz GBHFDPQPLXKNIU-UHFFFAOYSA-N 0 0 261.324 4.465 1 0 CIAFRN CC[C@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 ZINC000002565389 169809894 /nfs/dbraw/zinc/80/98/94/169809894.db2.gz MLPXDRONNNYCQN-SCTDSRPQSA-N 0 0 279.383 4.058 1 0 CIAFRN C/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21 ZINC000005566360 170114120 /nfs/dbraw/zinc/11/41/20/170114120.db2.gz STSGVNZJFQQJBS-XQZZVBEXSA-N 0 0 270.372 4.368 1 0 CIAFRN CCc1cc(N[C@H](C)c2cc3ccccc3o2)c(=O)[nH]c1C ZINC000005887478 170150261 /nfs/dbraw/zinc/15/02/61/170150261.db2.gz ZMEAQQKTFJBXFQ-GFCCVEGCSA-N 0 0 296.370 4.165 1 0 CIAFRN Cc1cc(C)c(N[S@@](=O)c2cccc(Cl)c2)c(C)c1 ZINC000006484283 170204971 /nfs/dbraw/zinc/20/49/71/170204971.db2.gz LWWCNQDZVSVWRO-LJQANCHMSA-N 0 0 293.819 4.400 1 0 CIAFRN C[C@H]1C(=O)[C@H](C)[C@@H](c2cccs2)N[C@H]1c1cccs1 ZINC000006576672 170214865 /nfs/dbraw/zinc/21/48/65/170214865.db2.gz MUTNIEJDQJDXMD-MHWZDGSBSA-N 0 0 291.441 4.037 1 0 CIAFRN Nc1nc2c(s1)Cc1cc(-c3cccc(F)c3)ccc1-2 ZINC000013652955 170574285 /nfs/dbraw/zinc/57/42/85/170574285.db2.gz GYQOEHOTSZPKBU-UHFFFAOYSA-N 0 0 282.343 4.103 1 0 CIAFRN Cc1cc(C)c2c(c1)OC(=O)C[C@@H]2c1ccccc1C ZINC000013814201 170597033 /nfs/dbraw/zinc/59/70/33/170597033.db2.gz GVEQNAXOCLZYPZ-OAHLLOKOSA-N 0 0 266.340 4.053 3 0 CIAFRN Cc1cccc(Nc2ccccc2C2N=NC(=S)O2)c1C ZINC000013828109 170601613 /nfs/dbraw/zinc/60/16/13/170601613.db2.gz XWLIMSFWPMRBPE-UHFFFAOYSA-N 0 0 297.383 4.386 1 0 CIAFRN COc1ccc(Nc2cc(C)c3ccc(=O)cc-3[nH]2)cc1 ZINC000015961102 170683686 /nfs/dbraw/zinc/68/36/86/170683686.db2.gz VSTQHVUEYSKIPX-UHFFFAOYSA-N 0 0 280.327 4.001 1 0 CIAFRN COc1ccc2[nH]c3c(c2c1)[C@H]1c2ccccc2[C@@H]1CC3 ZINC000026575846 171493446 /nfs/dbraw/zinc/49/34/46/171493446.db2.gz VAOJVDQDVKCVGN-KSSFIOAISA-N 0 0 275.351 4.352 1 0 CIAFRN O[C@@H](c1ccc(OCc2ccccc2Cl)cc1)C1CC1 ZINC000028527787 171562578 /nfs/dbraw/zinc/56/25/78/171562578.db2.gz XFVXDNVRSQSPMZ-QGZVFWFLSA-N 0 0 288.774 4.362 1 0 CIAFRN CNC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000028711916 171571716 /nfs/dbraw/zinc/57/17/16/171571716.db2.gz RUYLHKVAKPRRQH-UHFFFAOYSA-N 0 0 294.276 4.124 1 0 CIAFRN CC(=O)Nc1cccc(-c2ccc3cc(O)ccc3c2)c1 ZINC000029056061 171584841 /nfs/dbraw/zinc/58/48/41/171584841.db2.gz MQSBQNRIYYQWCL-UHFFFAOYSA-N 0 0 277.323 4.171 1 0 CIAFRN CCc1cc(-c2ccc3c(c2)CCCC3=O)ccc1O ZINC000029123334 171586423 /nfs/dbraw/zinc/58/64/23/171586423.db2.gz FHECTDKWBIUBSJ-UHFFFAOYSA-N 0 0 266.340 4.141 1 0 CIAFRN O=C1NCc2c3c(cc(-c4ccccc4)c21)[nH]c1ccccc13 ZINC000034344881 171837124 /nfs/dbraw/zinc/83/71/24/171837124.db2.gz CDJLKKNQEXKYSP-UHFFFAOYSA-N 0 0 298.345 4.232 1 0 CIAFRN Cn1c2cc(O)ccc2c2c1-c1ccccc1CCC2 ZINC000034801461 171868145 /nfs/dbraw/zinc/86/81/45/171868145.db2.gz LGQASALZGMUVJX-UHFFFAOYSA-N 0 0 263.340 4.040 1 0 CIAFRN COP(=O)(OC)C1(Nc2ccccc2)CCCCC1 ZINC000035243848 172078434 /nfs/dbraw/zinc/07/84/34/172078434.db2.gz WRHPYLLWXMIRAE-UHFFFAOYSA-N 0 0 283.308 4.245 1 0 CIAFRN C[C@@H](c1ccc(N(C)C)cc1)c1ccnc2ccccc21 ZINC000038142107 174134413 /nfs/dbraw/zinc/13/44/13/174134413.db2.gz WFSYYJVTNPOELZ-AWEZNQCLSA-N 0 0 276.383 4.453 1 0 CIAFRN CC(C)C(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000039173118 174165205 /nfs/dbraw/zinc/16/52/05/174165205.db2.gz SINGBJIPXJSHDP-UHFFFAOYSA-N 0 0 274.404 4.493 1 0 CIAFRN Clc1ccc(C2=NO[C@H](c3ccc(Cl)cc3)O2)cc1 ZINC000040420839 174257302 /nfs/dbraw/zinc/25/73/02/174257302.db2.gz ODHXDVBWCQQCKV-CQSZACIVSA-N 0 0 294.137 4.401 1 0 CIAFRN COc1ccc2c(c1)c1c(n2C)-c2ccccc2SC1 ZINC000040564893 174336631 /nfs/dbraw/zinc/33/66/31/174336631.db2.gz WSLFXPUOENDTTI-UHFFFAOYSA-N 0 0 281.380 4.460 1 0 CIAFRN FC(F)(F)c1ccccc1C1=N[C@@H](c2ccccc2)CO1 ZINC000040762325 174397030 /nfs/dbraw/zinc/39/70/30/174397030.db2.gz CCHYZFFPJRKAKW-CQSZACIVSA-N 0 0 291.272 4.224 1 0 CIAFRN Cn1c2ccccc2c2c1-c1ccccc1SC2 ZINC000040762744 174397152 /nfs/dbraw/zinc/39/71/52/174397152.db2.gz CFHGJUCREFVWBC-UHFFFAOYSA-N 0 0 251.354 4.451 1 0 CIAFRN COc1cc(/C=C/Oc2cccc(C)c2)cc(OC)c1 ZINC000040957212 174439412 /nfs/dbraw/zinc/43/94/12/174439412.db2.gz KXRASTFOLGEYIU-BQYQJAHWSA-N 0 0 270.328 4.062 1 0 CIAFRN CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cn1 ZINC000042922033 174917010 /nfs/dbraw/zinc/91/70/10/174917010.db2.gz ARZNLQCBMDYYDU-CVEARBPZSA-N 0 0 271.360 4.180 1 0 CIAFRN Clc1ccc(-c2nc(-c3ccncc3)c[nH]2)cc1Cl ZINC000045167714 175319414 /nfs/dbraw/zinc/31/94/14/175319414.db2.gz ISFMNJNOMNYRBQ-UHFFFAOYSA-N 0 0 290.153 4.446 1 0 CIAFRN Oc1ccc2c(c1NCC1CCCCC1)CCCC2 ZINC000045193816 175326859 /nfs/dbraw/zinc/32/68/59/175326859.db2.gz WUBSZNQIOBQORF-UHFFFAOYSA-N 0 0 259.393 4.263 1 0 CIAFRN Cc1ccc(CNc2nc(-c3ccncc3)cs2)cc1 ZINC000045245617 175336368 /nfs/dbraw/zinc/33/63/68/175336368.db2.gz AQOWQZZUHABZPZ-UHFFFAOYSA-N 0 0 281.384 4.126 1 0 CIAFRN c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccncc1 ZINC000045253634 175336865 /nfs/dbraw/zinc/33/68/65/175336865.db2.gz UKMFWHIDCBWWRK-UHFFFAOYSA-N 0 0 293.395 4.437 1 0 CIAFRN CCCC[C@H](C)Nc1cc(OC)cc2cccnc21 ZINC000045261333 175337058 /nfs/dbraw/zinc/33/70/58/175337058.db2.gz SQFKURMBGGYRLA-LBPRGKRZSA-N 0 0 258.365 4.234 1 0 CIAFRN CC1=Cc2[nH]c(=S)nc(C)c2[C@H](c2ccccc2)C1 ZINC000045285054 175353458 /nfs/dbraw/zinc/35/34/58/175353458.db2.gz KSPGDMFSRFVIPE-ZDUSSCGKSA-N 0 0 268.385 4.387 1 0 CIAFRN CC1=C[C@@H]2Cc3nc4oc(C5CCC5)nc4c(N)c3[C@H](C1)C2 ZINC000045289126 175354168 /nfs/dbraw/zinc/35/41/68/175354168.db2.gz FFROGMLNYYLPGP-CMPLNLGQSA-N 0 0 295.386 4.069 1 0 CIAFRN Cc1coc2c1c(=O)oc1c2ccc2c1CCCC2(C)C ZINC000045298609 175354495 /nfs/dbraw/zinc/35/44/95/175354495.db2.gz XPNYSXSUXRLMDC-UHFFFAOYSA-N 0 0 282.339 4.462 1 0 CIAFRN c1ccc2[nH]c(N[C@@H]3CCSc4ccccc43)nc2c1 ZINC000045497748 175380890 /nfs/dbraw/zinc/38/08/90/175380890.db2.gz HFJIOLBSWLFSDE-GFCCVEGCSA-N 0 0 281.384 4.212 1 0 CIAFRN C[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000071316832 176122075 /nfs/dbraw/zinc/12/20/75/176122075.db2.gz DNNVZNLABQAGQG-LBPRGKRZSA-N 0 0 285.774 4.396 1 0 CIAFRN Cc1cccc(C)c1N(C)C(=O)c1ccc(-c2ccco2)o1 ZINC000071334670 176126474 /nfs/dbraw/zinc/12/64/74/176126474.db2.gz GHZBMFOFPCDLLO-UHFFFAOYSA-N 0 0 295.338 4.433 1 0 CIAFRN CC(=O)c1csc(Nc2cc(Cl)cc(Cl)c2)n1 ZINC000071643529 176239542 /nfs/dbraw/zinc/23/95/42/176239542.db2.gz HWEBTHILYDIAFU-UHFFFAOYSA-N 0 0 287.171 4.396 1 0 CIAFRN CCCCc1ccc(-c2nc3ncccc3o2)cc1 ZINC000072101457 176315955 /nfs/dbraw/zinc/31/59/55/176315955.db2.gz YIXNAKZYCRRNFM-UHFFFAOYSA-N 0 0 252.317 4.232 1 0 CIAFRN Brc1cccc2[nH]cc(/C=C/c3cccnc3)c21 ZINC000072106383 176316530 /nfs/dbraw/zinc/31/65/30/176316530.db2.gz NZQODIPWOKHJBH-VOTSOKGWSA-N 0 0 299.171 4.496 1 0 CIAFRN Cc1cccc(N2CC[C@](C)(c3ccccc3)OC2=O)c1 ZINC000072116802 176318684 /nfs/dbraw/zinc/31/86/84/176318684.db2.gz YPCOLEPFZYAVIO-GOSISDBHSA-N 0 0 281.355 4.257 1 0 CIAFRN COc1ccc(/C=C/C(=O)n2ccc3cc(C)ccc32)cc1 ZINC000072118133 176319087 /nfs/dbraw/zinc/31/90/87/176319087.db2.gz GVSOAPWLAVQHEQ-UXBLZVDNSA-N 0 0 291.350 4.312 1 0 CIAFRN COc1ccc(OC)c(/C=C/c2cc3ccccc3cn2)c1 ZINC000072119664 176319729 /nfs/dbraw/zinc/31/97/29/176319729.db2.gz STSRBJMSTGXFCX-BQYQJAHWSA-N 0 0 291.350 4.422 1 0 CIAFRN Cn1ccc2c1c1c(cc2N2CCCC2)[C@H]2CC[C@@H]1C2 ZINC000072134191 176321449 /nfs/dbraw/zinc/32/14/49/176321449.db2.gz KCMVWDIZXBBHTE-QWHCGFSZSA-N 0 0 266.388 4.143 1 0 CIAFRN CCCc1nc2ccc(C)cn2c1Cc1ccccc1OC ZINC000072137561 176323052 /nfs/dbraw/zinc/32/30/52/176323052.db2.gz ZUDSINGREDNYBE-UHFFFAOYSA-N 0 0 294.398 4.195 3 0 CIAFRN Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1 ZINC000072142511 176323773 /nfs/dbraw/zinc/32/37/73/176323773.db2.gz KOKVBIJDDOHWSA-MDZDMXLPSA-N 0 0 284.265 4.185 1 0 CIAFRN CCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1 ZINC000072170183 176332322 /nfs/dbraw/zinc/33/23/22/176332322.db2.gz XGTCMQWFALJKJB-UHFFFAOYSA-N 0 0 289.400 4.248 1 0 CIAFRN CC(C)(O)[C@H]1Cc2cc3cc(-c4ccccc4)oc3cc2O1 ZINC000072176432 176334181 /nfs/dbraw/zinc/33/41/81/176334181.db2.gz SRXVAJYARGZUKW-GOSISDBHSA-N 0 0 294.350 4.174 1 0 CIAFRN c1ccc(CNc2nccc3c4ccccc4[nH]c32)cc1 ZINC000072176775 176334282 /nfs/dbraw/zinc/33/42/82/176334282.db2.gz UQBGZDMXWIKLNA-UHFFFAOYSA-N 0 0 273.339 4.328 1 0 CIAFRN Cc1ccccc1NCc1coc(-c2ccccc2F)n1 ZINC000072184532 176335221 /nfs/dbraw/zinc/33/52/21/176335221.db2.gz CQRAEJLANRGGJG-UHFFFAOYSA-N 0 0 282.318 4.401 1 0 CIAFRN O=C(NCc1ccc(-c2ccccc2)cc1)C1CCCC1 ZINC000095665364 265309543 /nfs/dbraw/zinc/30/95/43/265309543.db2.gz HSLFTHNVVUNAHL-UHFFFAOYSA-N 0 0 279.383 4.160 1 0 CIAFRN Brc1cccc(Cc2cccs2)c1 ZINC000086863953 327159444 /nfs/dbraw/zinc/15/94/44/327159444.db2.gz VHOYDICKYSFPLD-UHFFFAOYSA-N 0 0 253.164 4.101 2 0 CIAFRN Cc1ccc(N2CCCC[C@H]2Nc2ccccc2N)cc1 ZINC000086865132 327159510 /nfs/dbraw/zinc/15/95/10/327159510.db2.gz QORXIAMYRAGXTI-SFHVURJKSA-N 0 0 281.403 4.006 2 0 CIAFRN Cc1[nH]c(-c2cccnc2)nc1-c1ccc(Cl)cc1 ZINC000013553754 518185674 /nfs/dbraw/zinc/18/56/74/518185674.db2.gz RPMBZXJRIHFJQC-UHFFFAOYSA-N 0 0 269.735 4.101 1 0 CIAFRN CC(C)(C)C(=O)N1CC[C@@H]2C[C@H]1c1cc(Cl)ccc12 ZINC000061942363 518569472 /nfs/dbraw/zinc/56/94/72/518569472.db2.gz HNYSZODKFBNQGQ-YGRLFVJLSA-N 0 0 277.795 4.147 1 0 CIAFRN CCc1ccc2c(c1)NC(=O)[C@]2(C)Cc1ccccc1Cl ZINC000061908548 524059262 /nfs/dbraw/zinc/05/92/62/524059262.db2.gz ZZIPJQLDXMJDIG-GOSISDBHSA-N 0 0 299.801 4.355 3 0 CIAFRN C[C@@]1(c2ccccc2)CC(CCc2ccc(O)cc2)=NO1 ZINC000049071041 525895909 /nfs/dbraw/zinc/89/59/09/525895909.db2.gz VXZUNJZLMBAENF-SFHVURJKSA-N 0 0 281.355 4.017 1 0 CIAFRN Oc1ccc2cc1Oc1ccc(cc1)CCCC[C@H](O)CC2 ZINC000013304373 560103386 /nfs/dbraw/zinc/10/33/86/560103386.db2.gz BDTAPCJUUZRFKY-INIZCTEOSA-N 0 0 298.382 4.204 1 0 biogenic,in-vivo CIAFRN COc1cc(-c2cc3c(cccc3O)o2)c(C)c(OC)c1C ZINC000013485088 560217461 /nfs/dbraw/zinc/21/74/61/560217461.db2.gz TZBKBAHAEDHKJP-UHFFFAOYSA-N 0 0 298.338 4.439 1 0 biogenic,in-vitro CIAFRN Cc1ccc(NC(=O)[C@@H]2[C@@H]3/C=C/CCCC[C@@H]32)cc1C ZINC000169296775 567939412 /nfs/dbraw/zinc/93/94/12/567939412.db2.gz MPBGWYPDYQRNEJ-QNONSRJCSA-N 0 0 269.388 4.234 1 0 CIAFRN Cc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1 ZINC000029044655 581091353 /nfs/dbraw/zinc/09/13/53/581091353.db2.gz UUUYGEMUTWIEJT-UHFFFAOYSA-N 0 0 295.430 4.173 1 0 CIAFRN O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1 ZINC000058582132 581098966 /nfs/dbraw/zinc/09/89/66/581098966.db2.gz WNVWLPPJRMIRBG-UHFFFAOYSA-N 0 0 291.272 4.257 1 0 CIAFRN O=c1ccoc2ccc(OCc3cccc(Cl)c3)cc12 ZINC000082149284 177924383 /nfs/dbraw/zinc/92/43/83/177924383.db2.gz LZSGDYJGWAZCCM-UHFFFAOYSA-N 0 0 286.714 4.025 1 0 CIAFRN CC(C)N(Cc1c[nH]cn1)c1ccc(Cl)c(Cl)c1 ZINC000095562329 185008929 /nfs/dbraw/zinc/00/89/29/185008929.db2.gz QTQMKNGHALLZKU-UHFFFAOYSA-N 0 0 284.190 4.132 1 0 CIAFRN Fc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)c(C(F)(F)F)c1 ZINC000095574299 185010247 /nfs/dbraw/zinc/01/02/47/185010247.db2.gz IRCHMBHSSBPTQR-ZYHUDNBSSA-N 0 0 287.256 4.138 1 0 CIAFRN CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1 ZINC000095579324 185011272 /nfs/dbraw/zinc/01/12/72/185011272.db2.gz OYJXBTQQZHDDTG-UHFFFAOYSA-N 0 0 258.317 4.146 1 0 CIAFRN Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1 ZINC000095575776 185011399 /nfs/dbraw/zinc/01/13/99/185011399.db2.gz PKNAJACOEMUPCS-UHFFFAOYSA-N 0 0 285.196 4.253 1 0 CIAFRN Fc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1C(F)(F)F ZINC000095574952 185011535 /nfs/dbraw/zinc/01/15/35/185011535.db2.gz DAJKCHRFTLWSQQ-BXKDBHETSA-N 0 0 287.256 4.138 1 0 CIAFRN Cc1ccccc1Oc1cccc(Cn2ccnc2)c1 ZINC000095583767 185012098 /nfs/dbraw/zinc/01/20/98/185012098.db2.gz NABBLEIBAMRJJB-UHFFFAOYSA-N 0 0 264.328 4.032 1 0 CIAFRN Cc1ccccc1Oc1cccc(-c2ccc[nH]c2=O)c1 ZINC000095584932 185012315 /nfs/dbraw/zinc/01/23/15/185012315.db2.gz IDLAWEUXQMFBBO-UHFFFAOYSA-N 0 0 277.323 4.143 1 0 CIAFRN CN1N=C(c2ccccc2)C[C@@H]1c1cccc(Cl)c1 ZINC000096921804 185131218 /nfs/dbraw/zinc/13/12/18/185131218.db2.gz SZYNJYNLKVJZCG-MRXNPFEDSA-N 0 0 270.763 4.121 1 0 CIAFRN c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1 ZINC000100640606 185721620 /nfs/dbraw/zinc/72/16/20/185721620.db2.gz FUULVCWWUPGUMY-UHFFFAOYSA-N 0 0 274.323 4.247 1 0 CIAFRN Fc1ccccc1Nc1ccnc(Nc2ccccc2)n1 ZINC000089469976 179798569 /nfs/dbraw/zinc/79/85/69/179798569.db2.gz HMJQMUVLRTWFDS-UHFFFAOYSA-N 0 0 280.306 4.103 1 0 CIAFRN Cc1ccc(NC(=O)[C@@H]2[C@H]3/C=C/CCCC[C@H]32)cc1C ZINC000137838355 187901336 /nfs/dbraw/zinc/90/13/36/187901336.db2.gz MPBGWYPDYQRNEJ-GQCCZURISA-N 0 0 269.388 4.234 1 0 CIAFRN C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](O)[C@@H](C1)CC[C@@H]32 ZINC000169304517 188656486 /nfs/dbraw/zinc/65/64/86/188656486.db2.gz CFQVCHDGVRHXNM-RAFKHUBFSA-N 0 0 284.399 4.357 1 0 CIAFRN c1ccc(-c2nc(Nc3ccccn3)nc3ccccc32)cc1 ZINC000169350827 188660350 /nfs/dbraw/zinc/66/03/50/188660350.db2.gz IRHGYSFWQSHXCR-UHFFFAOYSA-N 0 0 298.349 4.435 1 0 CIAFRN c1ccc2c3c(ccc2c1)[nH]c1c3COC2=C1C=COC2 ZINC000000185588 169568043 /nfs/dbraw/zinc/56/80/43/169568043.db2.gz FTRXSPTZVLJRQT-UHFFFAOYSA-N 0 0 275.307 4.106 1 0 CIAFRN Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1 ZINC000000429020 169637905 /nfs/dbraw/zinc/63/79/05/169637905.db2.gz JDLHMDKKHVMCBI-UHFFFAOYSA-N 0 0 296.370 4.065 3 0 CIAFRN CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)co1 ZINC000001863639 169761333 /nfs/dbraw/zinc/76/13/33/169761333.db2.gz RQVJFXQJAKVJDA-UHFFFAOYSA-N 0 0 259.305 4.294 1 0 CIAFRN CC(C)[C@H]1O[C@H](/C=C\c2ccccc2)OCC1(C)C ZINC000004783521 170016113 /nfs/dbraw/zinc/01/61/13/170016113.db2.gz XFPWGDOQIRBMFK-BOGIFKDDSA-N 0 0 260.377 4.124 1 0 CIAFRN Nc1cccc([C@@H]2CCCc3c4ccccc4[nH]c32)c1 ZINC000005582759 170116224 /nfs/dbraw/zinc/11/62/24/170116224.db2.gz CLHXHSSUURERJR-AWEZNQCLSA-N 0 0 262.356 4.218 1 0 CIAFRN Cc1cc2c(cc1O)C=C1C=CCC(C)(C)[C@@H]1CC2=O ZINC000006070416 170174262 /nfs/dbraw/zinc/17/42/62/170174262.db2.gz MPIUDNRLVNSATN-OAHLLOKOSA-N 0 0 268.356 4.273 1 0 biogenic,in-vitro CIAFRN Fc1ccc(Cc2nnc(-c3cccs3)o2)c(Cl)c1 ZINC000006822989 170246487 /nfs/dbraw/zinc/24/64/87/170246487.db2.gz FUQRWCRMOGHUND-UHFFFAOYSA-N 0 0 294.738 4.181 1 0 CIAFRN COc1ccc2nc(-c3ccccc3F)sc2c1 ZINC000013831164 170601931 /nfs/dbraw/zinc/60/19/31/170601931.db2.gz PPGLEUILAOUYQO-UHFFFAOYSA-N 0 0 259.305 4.111 1 0 in-vitro CIAFRN Cc1cc2c(ncnc2OCc2ccc(Cl)cc2)s1 ZINC000021641424 171317582 /nfs/dbraw/zinc/31/75/82/171317582.db2.gz AUWLRCPXQUQMTF-UHFFFAOYSA-N 0 0 290.775 4.232 1 0 CIAFRN CC[C@@H](c1ccc(O)cn1)[C@H](CC)c1ccccc1 ZINC000028456097 171558592 /nfs/dbraw/zinc/55/85/92/171558592.db2.gz MQIGESBPQJLPIV-HZPDHXFCSA-N 0 0 255.361 4.475 1 0 CIAFRN Cc1ccc2cnc(-c3ccc(Cl)cc3Cl)nc2n1 ZINC000028826510 171577043 /nfs/dbraw/zinc/57/70/43/171577043.db2.gz IBSPKAGEWXPJSK-UHFFFAOYSA-N 0 0 290.153 4.307 1 0 CIAFRN Oc1cccc2c1CC[C@@H](Nc1ccc(Cl)cc1)C2 ZINC000028865574 171579222 /nfs/dbraw/zinc/57/92/22/171579222.db2.gz ZIMVREMQGTZSDW-CQSZACIVSA-N 0 0 273.763 4.015 1 0 CIAFRN Oc1ccc(O)c([C@@]2(c3ccccc3)C[C@H]3CC[C@@H]2C3)c1 ZINC000029040779 171583584 /nfs/dbraw/zinc/58/35/84/171583584.db2.gz RBURFIVZIQBDSJ-ZBQZNYHESA-N 0 0 280.367 4.204 1 0 CIAFRN Cn1c2ccc(O)cc2c2c1-c1ccccc1SC2 ZINC000034801479 171868864 /nfs/dbraw/zinc/86/88/64/171868864.db2.gz BJVFIVCGBOFSNC-UHFFFAOYSA-N 0 0 267.353 4.157 1 0 CIAFRN Cc1cnc2ccccc2c1/C=C/c1ccc(N)cc1 ZINC000036382738 172627720 /nfs/dbraw/zinc/62/77/20/172627720.db2.gz DUIFDZZDHBRLCB-DHZHZOJOSA-N 0 0 260.340 4.296 1 0 CIAFRN O[C@H]1CCCC1(Cc1ccccc1)Cc1ccccc1 ZINC000038921065 174159516 /nfs/dbraw/zinc/15/95/16/174159516.db2.gz MSJGQZXPPBXPBA-SFHVURJKSA-N 0 0 266.384 4.003 1 0 in-vivo CIAFRN S=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1 ZINC000040379719 174250207 /nfs/dbraw/zinc/25/02/07/174250207.db2.gz AQLMIGZDTMWOIW-UHFFFAOYSA-N 0 0 274.776 4.088 1 0 CIAFRN Cc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2 ZINC000040393933 174252738 /nfs/dbraw/zinc/25/27/38/174252738.db2.gz UEARXLWOYGSDGS-HNNXBMFYSA-N 0 0 277.371 4.361 1 0 CIAFRN CNc1ccc(/C=C/c2cc3cc(O)ccc3o2)cc1 ZINC000040421187 174258184 /nfs/dbraw/zinc/25/81/84/174258184.db2.gz IBFRFRIPKLYZJP-XBXARRHUSA-N 0 0 265.312 4.351 1 0 CIAFRN CCCCCOC(=O)N1N=C(CCC)N=N[C@H]1CCC ZINC000040505240 174301716 /nfs/dbraw/zinc/30/17/16/174301716.db2.gz HXSBTLUREDMLKZ-CYBMUJFWSA-N 0 0 282.388 4.321 1 0 CIAFRN CCCCCOC(=O)N1N=C(CCC)N=N[C@@H]1CCC ZINC000040505243 174301763 /nfs/dbraw/zinc/30/17/63/174301763.db2.gz HXSBTLUREDMLKZ-ZDUSSCGKSA-N 0 0 282.388 4.321 1 0 CIAFRN CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](O)CCC[C@]21C ZINC000040632385 174359114 /nfs/dbraw/zinc/35/91/14/174359114.db2.gz GMAZKBYHMATBET-OKZBNKHCSA-N 0 0 258.405 4.175 1 0 CIAFRN Cc1ccc(C)c2nc(-c3ccc4c(c3)OCO4)ccc12 ZINC000040872581 174426768 /nfs/dbraw/zinc/42/67/68/174426768.db2.gz IULMDJIMAMHKJV-UHFFFAOYSA-N 0 0 277.323 4.247 1 0 CIAFRN COc1ccc(C[C@@H]2CC(CCc3ccccc3)=NO2)cc1 ZINC000040940579 174437063 /nfs/dbraw/zinc/43/70/63/174437063.db2.gz RWRZUCOJSZYXAG-LJQANCHMSA-N 0 0 295.382 4.015 1 0 CIAFRN Cc1cnc(-c2ccc(N3CCCCCC3)nc2)c(C)c1 ZINC000045256217 175336625 /nfs/dbraw/zinc/33/66/25/175336625.db2.gz FGLRCGOWKMIOPR-UHFFFAOYSA-N 0 0 281.403 4.141 1 0 CIAFRN Cc1cccc(Nc2nc(Cc3ccncc3)cs2)c1 ZINC000045253304 175336773 /nfs/dbraw/zinc/33/67/73/175336773.db2.gz DWJNLBOVYLDCJE-UHFFFAOYSA-N 0 0 281.384 4.181 1 0 CIAFRN O=C(c1cc(-c2ccccc2)cs1)C(F)(F)F ZINC000045259743 175337036 /nfs/dbraw/zinc/33/70/36/175337036.db2.gz HOLSXBABCYGHIT-UHFFFAOYSA-N 0 0 256.248 4.160 1 0 CIAFRN CCC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045286501 175353770 /nfs/dbraw/zinc/35/37/70/175353770.db2.gz HSQPVXYXQYREJB-OAHLLOKOSA-N 0 0 256.345 4.224 1 0 CIAFRN CC(C)[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045288691 175353884 /nfs/dbraw/zinc/35/38/84/175353884.db2.gz AXYDMXDVISXHMN-KRWDZBQOSA-N 0 0 256.345 4.080 1 0 CIAFRN FC(F)(F)Oc1ccccc1Nc1noc2ccccc12 ZINC000045302649 175355778 /nfs/dbraw/zinc/35/57/78/175355778.db2.gz YJTWQPQNKDYSQV-UHFFFAOYSA-N 0 0 294.232 4.470 1 0 CIAFRN CCC1=C[C@@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@H](C1)C2 ZINC000045314837 175357557 /nfs/dbraw/zinc/35/75/57/175357557.db2.gz NZACCWNTPPQGKU-CMPLNLGQSA-N 0 0 295.386 4.069 1 0 CIAFRN Cc1cc(-c2cnc(-c3cccc(O)c3)s2)ccc1O ZINC000045320855 175359397 /nfs/dbraw/zinc/35/93/97/175359397.db2.gz NTCAQWOZDBYOTO-UHFFFAOYSA-N 0 0 283.352 4.197 1 0 CIAFRN CCn1c(-c2ccccc2)cc2nnc3ccccc3c21 ZINC000045334882 175361013 /nfs/dbraw/zinc/36/10/13/175361013.db2.gz DQIFWVDNLYELTB-UHFFFAOYSA-N 0 0 273.339 4.271 1 0 CIAFRN Cc1cc2c3c(cc(C)n2-c2ccccc2)cc(=O)cc3o1 ZINC000045392356 175375959 /nfs/dbraw/zinc/37/59/59/175375959.db2.gz XSODNJMRYZHHNP-UHFFFAOYSA-N 0 0 289.334 4.354 1 0 CIAFRN COc1cccc(Nc2cc(=O)oc(-c3ccccc3)c2)c1 ZINC000071296866 176112097 /nfs/dbraw/zinc/11/20/97/176112097.db2.gz VNHGGLSLBZRJIO-UHFFFAOYSA-N 0 0 293.322 4.059 1 0 CIAFRN COc1ccc(Nc2cc(=O)oc(-c3ccccc3)c2)cc1 ZINC000071315926 176121880 /nfs/dbraw/zinc/12/18/80/176121880.db2.gz KKGIMOJRNPWEIQ-UHFFFAOYSA-N 0 0 293.322 4.059 1 0 CIAFRN O=Cc1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12 ZINC000071319414 176122414 /nfs/dbraw/zinc/12/24/14/176122414.db2.gz ZDJBYYMQCLSVEI-UHFFFAOYSA-N 0 0 287.721 4.295 1 0 CIAFRN CC(=O)O[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C ZINC000071928283 176302034 /nfs/dbraw/zinc/30/20/34/176302034.db2.gz HQKQRXZEXPXXIG-PTBVWIJOSA-N 0 0 264.409 4.181 1 0 in-vitro CIAFRN CCCC[C@](O)(c1ccc(Cl)cc1)c1cccnc1 ZINC000072103431 176315758 /nfs/dbraw/zinc/31/57/58/176315758.db2.gz BDYRRDHPUWBBID-INIZCTEOSA-N 0 0 275.779 4.161 1 0 CIAFRN O=C(OCc1ccccc1)n1c2ccccc2oc1=S ZINC000072114850 176318300 /nfs/dbraw/zinc/31/83/00/176318300.db2.gz ZAHQFDKPAWTAOJ-UHFFFAOYSA-N 0 0 285.324 4.149 1 0 CIAFRN Cc1cccc(N2CC[C@@](C)(c3ccccc3)OC2=O)c1 ZINC000072116801 176318768 /nfs/dbraw/zinc/31/87/68/176318768.db2.gz YPCOLEPFZYAVIO-SFHVURJKSA-N 0 0 281.355 4.257 1 0 CIAFRN CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1 ZINC000072122759 176319992 /nfs/dbraw/zinc/31/99/92/176319992.db2.gz BQMLGBPDJRGQQC-UHFFFAOYSA-N 0 0 299.395 4.368 1 0 CIAFRN Cc1ccccc1COc1ccc(-c2ccccn2)nc1 ZINC000072125951 176320371 /nfs/dbraw/zinc/32/03/71/176320371.db2.gz ZLGLOOZFRIGQJT-UHFFFAOYSA-N 0 0 276.339 4.031 1 0 CIAFRN CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1 ZINC000072127511 176321355 /nfs/dbraw/zinc/32/13/55/176321355.db2.gz DPOBPPOQOUIOGG-UHFFFAOYSA-N 0 0 293.366 4.306 1 0 CIAFRN O=C(/C=C/c1ccccc1)n1ccc2cc(F)ccc21 ZINC000072141552 176323603 /nfs/dbraw/zinc/32/36/03/176323603.db2.gz HNMAONGQBLRMOF-RMKNXTFCSA-N 0 0 265.287 4.134 1 0 CIAFRN CC[C@H]1CCCCN1C(=O)c1cnc2c(C)csc2c1 ZINC000072322887 176369260 /nfs/dbraw/zinc/36/92/60/176369260.db2.gz XDDLMLOIUPBHJI-ZDUSSCGKSA-N 0 0 288.416 4.009 2 0 CIAFRN CCCCCC[C@H]1CN(c2ccc(F)cc2)C(=O)O1 ZINC000049114172 520133652 /nfs/dbraw/zinc/13/36/52/520133652.db2.gz KPYBNOBDOQKGPF-AWEZNQCLSA-N 0 0 265.328 4.121 1 0 CIAFRN Cc1ccccc1-c1csc([C@@](C)(O)c2ccccc2)n1 ZINC000061902765 525007957 /nfs/dbraw/zinc/00/79/57/525007957.db2.gz YOUYJTKCNPQQGX-SFHVURJKSA-N 0 0 295.407 4.374 3 0 CIAFRN C[C@]1(c2ccccc2)CC(CCc2ccc(O)cc2)=NO1 ZINC000049071039 525321483 /nfs/dbraw/zinc/32/14/83/525321483.db2.gz VXZUNJZLMBAENF-GOSISDBHSA-N 0 0 281.355 4.017 1 0 CIAFRN Cc1c(O)ccc([C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3O)C2)c1C ZINC000066100555 525877900 /nfs/dbraw/zinc/87/79/00/525877900.db2.gz HLURANOYJACBQY-DACLVMHWSA-N 0 0 274.404 4.054 1 0 CIAFRN C[C@@]1(c2ccccc2)CC(CCCc2ccc(O)cc2)=NO1 ZINC000049112523 525895616 /nfs/dbraw/zinc/89/56/16/525895616.db2.gz WZTXNIJHYIKIEF-IBGZPJMESA-N 0 0 295.382 4.407 1 0 CIAFRN c1ccc(N2COc3c(ccc4ccccc43)C2)cc1 ZINC000049049460 526481842 /nfs/dbraw/zinc/48/18/42/526481842.db2.gz JQPGLJYFBDBJSQ-UHFFFAOYSA-N 0 0 261.324 4.196 1 0 CIAFRN Cc1cc2c(c(C)c1CCC1=CCOC1=O)CCCC(C)=C2 ZINC000059587958 560082636 /nfs/dbraw/zinc/08/26/36/560082636.db2.gz AZVREFBOZWOSCN-UHFFFAOYSA-N 0 0 296.410 4.459 1 0 biogenic,in-vitro CIAFRN C=Cc1cc2c(cc1C)-c1ccc(O)c(C)c1CC2 ZINC000013460928 560217083 /nfs/dbraw/zinc/21/70/83/560217083.db2.gz NJPVIGLWQLAGIV-UHFFFAOYSA-N 0 0 250.341 4.418 1 0 biogenic,in-vitro CIAFRN Clc1ccccc1CN1C=Cc2sccc2C1 ZINC000095617648 571795633 /nfs/dbraw/zinc/79/56/33/571795633.db2.gz BNJVHGHQYHAEDJ-UHFFFAOYSA-N 0 0 261.777 4.388 1 0 endogenous,world CIAFRN CC(=O)OC(C)(C)[C@H]1CC[C@H](C)C2=C(C1)[C@H](C)CC2 ZINC000100781957 571836599 /nfs/dbraw/zinc/83/65/99/571836599.db2.gz DRFSOBZVMGLICQ-SCRDCRAPSA-N 0 0 264.409 4.491 1 0 endogenous,in-man CIAFRN COc1ccc([C@H]2COc3c(C)c(C)cc(C)c3N2)cc1 ZINC000095571803 185010155 /nfs/dbraw/zinc/01/01/55/185010155.db2.gz RIERFMOCYSQLLY-MRXNPFEDSA-N 0 0 283.371 4.166 1 0 CIAFRN Clc1ccccc1C1=NO[C@H](Cc2ccccc2)C1 ZINC000095581907 185011275 /nfs/dbraw/zinc/01/12/75/185011275.db2.gz TUPGRBNYOYIRSN-CYBMUJFWSA-N 0 0 271.747 4.076 1 0 CIAFRN COc1c(O)c(-c2ccccc2)cc(O)c1-c1ccccc1 ZINC000095589381 185014125 /nfs/dbraw/zinc/01/41/25/185014125.db2.gz JZSWOSGTHVXPLU-UHFFFAOYSA-N 0 0 292.334 4.440 1 0 CIAFRN Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000095920684 185032078 /nfs/dbraw/zinc/03/20/78/185032078.db2.gz MACRIRNSUBEWEK-UHFFFAOYSA-N 0 0 271.099 4.197 1 0 in-vitro CIAFRN Fc1cccc(Cl)c1[C@@H]1C[C@@H]2Cc3ccccc3N1O2 ZINC000096900627 185126534 /nfs/dbraw/zinc/12/65/34/185126534.db2.gz SRXLFXBSEYAIKD-NHYWBVRUSA-N 0 0 289.737 4.287 1 0 CIAFRN Fc1ccc2c(c1)C[C@H]1C[C@@H](c3ccc(Cl)cc3)N2O1 ZINC000096900888 185126606 /nfs/dbraw/zinc/12/66/06/185126606.db2.gz LUXVUYAODRTYQM-HOCLYGCPSA-N 0 0 289.737 4.287 1 0 CIAFRN Cc1cc(=O)[nH]c2cc(-c3ccccc3Cl)ccc12 ZINC000096906611 185127389 /nfs/dbraw/zinc/12/73/89/185127389.db2.gz AHUGREKQVFSUNY-UHFFFAOYSA-N 0 0 269.731 4.157 1 0 CIAFRN Nc1nc2ccccc2c2cc(C3CCCC3)oc21 ZINC000096914089 185129220 /nfs/dbraw/zinc/12/92/20/185129220.db2.gz NZQOISBDDYSGFT-UHFFFAOYSA-N 0 0 252.317 4.221 1 0 CIAFRN OCc1cc2c(o1)c1ccccc1n2Cc1ccccc1F ZINC000096917215 185129746 /nfs/dbraw/zinc/12/97/46/185129746.db2.gz KMMCNVLNAADENS-UHFFFAOYSA-N 0 0 295.313 4.067 1 0 CIAFRN COc1ccc(Cl)cc1[C@@H]1CC(=O)c2ccccc2O1 ZINC000096923897 185131077 /nfs/dbraw/zinc/13/10/77/185131077.db2.gz HWBUBLRRLXITIU-INIZCTEOSA-N 0 0 288.730 4.055 1 0 CIAFRN Clc1ccc(NCc2nc3ccccc3[nH]2)c(Cl)c1 ZINC000096922182 185131419 /nfs/dbraw/zinc/13/14/19/185131419.db2.gz PODNPDRZVMMJIW-UHFFFAOYSA-N 0 0 292.169 4.482 1 0 CIAFRN CCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 ZINC000096922184 185131691 /nfs/dbraw/zinc/13/16/91/185131691.db2.gz GDHZWJTTXNOETQ-UHFFFAOYSA-N 0 0 279.387 4.288 1 0 CIAFRN CN1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000096921806 185131696 /nfs/dbraw/zinc/13/16/96/185131696.db2.gz UXWCSYDHVPYZGQ-MRXNPFEDSA-N 0 0 270.763 4.121 1 0 CIAFRN O=c1cc(-c2ccccc2)c2cc(Cl)ccc2o1 ZINC000096933094 185131789 /nfs/dbraw/zinc/13/17/89/185131789.db2.gz SBBCYRBHXPXNBP-UHFFFAOYSA-N 0 0 256.688 4.113 1 0 CIAFRN O=C(Nc1cc(-c2ccccn2)cs1)c1ccccc1 ZINC000096937858 185132728 /nfs/dbraw/zinc/13/27/28/185132728.db2.gz BCHZOGQCGDWDJZ-UHFFFAOYSA-N 0 0 280.352 4.062 1 0 CIAFRN COc1ccc(Oc2ccnc3ccsc32)cc1 ZINC000096933721 185132856 /nfs/dbraw/zinc/13/28/56/185132856.db2.gz CMSGCTGJKLVIFD-UHFFFAOYSA-N 0 0 257.314 4.097 1 0 CIAFRN COc1ccc(-c2cnco2)cc1NCc1cccs1 ZINC000096935286 185132933 /nfs/dbraw/zinc/13/29/33/185132933.db2.gz XUPOFFBCWPOGAM-UHFFFAOYSA-N 0 0 286.356 4.024 1 0 CIAFRN COc1ccccc1Nc1ccnc2ccsc21 ZINC000096937305 185132958 /nfs/dbraw/zinc/13/29/58/185132958.db2.gz KNUASVYVUUOZOE-UHFFFAOYSA-N 0 0 256.330 4.049 1 0 CIAFRN COc1cc(NCc2cccs2)ccc1-c1cnco1 ZINC000096935290 185133122 /nfs/dbraw/zinc/13/31/22/185133122.db2.gz AWUIYFVARPNPQU-UHFFFAOYSA-N 0 0 286.356 4.024 1 0 CIAFRN CCCCCCc1cn(Cc2cc(C)cc(C)c2)nn1 ZINC000084597117 178901673 /nfs/dbraw/zinc/90/16/73/178901673.db2.gz OHYBBXWCJGYHBQ-UHFFFAOYSA-N 0 0 271.408 4.066 1 0 CIAFRN O=C(Cc1ccccn1)c1cccc(Cl)c1Cl ZINC000100055134 185703010 /nfs/dbraw/zinc/70/30/10/185703010.db2.gz GGJSXQOTIQZEJT-XYOKQWHBSA-N 0 0 266.127 4.445 1 0 CIAFRN CCC(CC)Cc1ccc(OCCCNOC(C)C)cc1 ZINC000103198927 185815683 /nfs/dbraw/zinc/81/56/83/185815683.db2.gz YQIXJNDJDBFLQK-UHFFFAOYSA-N 0 0 293.451 4.364 1 0 CIAFRN Clc1ccc(Nc2nc3c(ncnc3Cl)s2)cc1 ZINC000103287365 185825783 /nfs/dbraw/zinc/82/57/83/185825783.db2.gz HQIACZUVSXRGGU-UHFFFAOYSA-N 0 0 297.170 4.137 1 0 CIAFRN CCCCC/C=C/[C@H](CCc1ccc(O)cc1)OC(C)=O ZINC000059589063 290876245 /nfs/dbraw/zinc/87/62/45/290876245.db2.gz DWGYTDXXILDVRL-LKGOPFMKSA-N 0 0 290.403 4.393 1 0 biogenic,in-vitro CIAFRN C[C@H](c1cccc2ccccc21)n1[nH]c2ccccc2c1=O ZINC000138045418 187902514 /nfs/dbraw/zinc/90/25/14/187902514.db2.gz AOOSKFQNKDXJCS-CYBMUJFWSA-N 0 0 288.350 4.092 1 0 CIAFRN CC(=O)c1cccc(C2=CC(C)(C)Oc3cc(O)ccc32)c1 ZINC000169328459 188658988 /nfs/dbraw/zinc/65/89/88/188658988.db2.gz VMTQKJDDLURXHF-UHFFFAOYSA-N 0 0 294.350 4.198 1 0 CIAFRN CC[C@H]1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O ZINC000000216656 134522692 /nfs/dbraw/zinc/52/26/92/134522692.db2.gz NKWAPYGPOASLEV-QGZVFWFLSA-N 0 0 295.382 4.008 3 0 CIAFRN S=c1sc2ccccc2n1CCc1ccncc1 ZINC000005332293 170086640 /nfs/dbraw/zinc/08/66/40/170086640.db2.gz OHOOYTLUJZZAGI-UHFFFAOYSA-N 0 0 272.398 4.070 3 0 CIAFRN Cc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1 ZINC000005504054 170105444 /nfs/dbraw/zinc/10/54/44/170105444.db2.gz FQIOKSYXWYQRQN-INIZCTEOSA-N 0 0 266.369 4.138 1 0 CIAFRN C1CSCCCSCCSCCCSC1 ZINC000005600182 170118005 /nfs/dbraw/zinc/11/80/05/170118005.db2.gz MKHVDPYGWBRAKU-UHFFFAOYSA-N 0 0 282.565 4.103 1 0 CIAFRN Cc1cc2c3c([nH]c2c2ccnc(C)c12)CCCC3 ZINC000006003169 170166917 /nfs/dbraw/zinc/16/69/17/170166917.db2.gz QOTIIYLNKYTKLK-UHFFFAOYSA-N 0 0 250.345 4.212 1 0 CIAFRN Cc1cc([C@@H](O)CCCc2ccccc2)cc(C)c1O ZINC000006484498 170204796 /nfs/dbraw/zinc/20/47/96/170204796.db2.gz UYEGHEVKFCTVSM-KRWDZBQOSA-N 0 0 270.372 4.065 1 0 CIAFRN O=C(NC/C(Cl)=C/Cl)Nc1cccc2c1CCCC2 ZINC000006513256 170208641 /nfs/dbraw/zinc/20/86/41/170208641.db2.gz PPRWSTOZNNTELC-FLIBITNWSA-N 0 0 299.201 4.006 1 0 CIAFRN CC(C)=CCOn1c(C=C(C)C)nc2c1cccc2C ZINC000006523209 170210072 /nfs/dbraw/zinc/21/00/72/170210072.db2.gz LMCRWOCEBLBSTB-UHFFFAOYSA-N 0 0 270.376 4.163 1 0 CIAFRN CCCNC(=O)c1oc2ccc3c(c2c1C)C=CC(C)(C)O3 ZINC000006768112 170242224 /nfs/dbraw/zinc/24/22/24/170242224.db2.gz MVNCCSOLZDARQR-UHFFFAOYSA-N 0 0 299.370 4.065 3 0 CIAFRN Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 ZINC000008552116 170339976 /nfs/dbraw/zinc/33/99/76/170339976.db2.gz QMTNOLKHSWIQBE-KSZLIROESA-N 0 0 274.404 4.248 1 0 CIAFRN Cc1cccc2c1N(CCc1ccccc1)C(=O)C2N=O ZINC000008656727 170344410 /nfs/dbraw/zinc/34/44/10/170344410.db2.gz KKZXZMUPQPTDOO-UHFFFAOYSA-N 0 0 280.327 4.296 1 0 CIAFRN CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C2 ZINC000012671023 170503309 /nfs/dbraw/zinc/50/33/09/170503309.db2.gz ACTRLDZRLKIJEH-CYIVYTTFSA-N 0 0 284.399 4.458 1 0 CIAFRN C[C@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 ZINC000013489977 170555829 /nfs/dbraw/zinc/55/58/29/170555829.db2.gz CJSJNSBZZGUXSR-JTQLQIEISA-N 0 0 289.737 4.476 1 0 CIAFRN Clc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1Cl ZINC000013553755 170561033 /nfs/dbraw/zinc/56/10/33/170561033.db2.gz XVHHBSVNXFSVQY-UHFFFAOYSA-N 0 0 290.153 4.446 1 0 CIAFRN CCCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc21 ZINC000013583682 170565667 /nfs/dbraw/zinc/56/56/67/170565667.db2.gz MEBUPUARJUIPAP-UHFFFAOYSA-N 0 0 283.327 4.249 1 0 CIAFRN COc1cc(Nc2ncc(-c3ccccc3)o2)cc(OC)c1 ZINC000013611280 170569510 /nfs/dbraw/zinc/56/95/10/170569510.db2.gz RKNRDRPDYXCRPG-UHFFFAOYSA-N 0 0 296.326 4.102 1 0 CIAFRN Cc1cc(/C=C/c2cc(C)c(O)c(C(C)(C)C)c2)on1 ZINC000013820000 170598352 /nfs/dbraw/zinc/59/83/52/170598352.db2.gz UNFRDNMAKVCICR-VOTSOKGWSA-N 0 0 271.360 4.465 1 0 CIAFRN O=C1OCc2c1cc1sccc1c2-c1ccccc1 ZINC000026175729 171474560 /nfs/dbraw/zinc/47/45/60/171474560.db2.gz AQESDRZTHBSQLB-UHFFFAOYSA-N 0 0 266.321 4.239 1 0 CIAFRN Cc1cc(Cl)cc2c1Oc1ccccc1CCN2 ZINC000026389994 171481933 /nfs/dbraw/zinc/48/19/33/171481933.db2.gz OQLYEUXNAZQHPA-UHFFFAOYSA-N 0 0 259.736 4.409 1 0 CIAFRN Cc1ccc2nc(-c3ccccc3C(C)(C)C)oc(=O)c2c1 ZINC000026646939 171494475 /nfs/dbraw/zinc/49/44/75/171494475.db2.gz WEOHOCHLEYEKCC-UHFFFAOYSA-N 0 0 293.366 4.461 1 0 CIAFRN CCc1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=O ZINC000026728330 171496920 /nfs/dbraw/zinc/49/69/20/171496920.db2.gz MJUUDTMPSIUQDP-UHFFFAOYSA-N 0 0 293.366 4.173 1 0 CIAFRN CCCCc1ccc(-c2c(C)[nH]c(=O)n2CCCC)cc1 ZINC000029128733 171587322 /nfs/dbraw/zinc/58/73/22/171587322.db2.gz XYZNOQNTOVJTJJ-UHFFFAOYSA-N 0 0 286.419 4.295 1 0 CIAFRN CC(/C=C/C[C@@H](C)CCCC(C)(C)O)=C\C(=O)OC(C)C ZINC000029315947 171593405 /nfs/dbraw/zinc/59/34/05/171593405.db2.gz JQXMKVWTSHHTAY-CGGQYXJSSA-N 0 0 296.451 4.408 1 0 CIAFRN CC1(C)[C@@H]2C[C@H]1[C@H](Cc1cccc3ccc(=O)oc31)CC2 ZINC000029396275 171596738 /nfs/dbraw/zinc/59/67/38/171596738.db2.gz 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YYTRKNUDPYXHEQ-UHFFFAOYSA-N 0 0 291.688 4.305 1 0 CIAFRN Clc1ccc2c(c1)CN(c1ccccc1Cl)CO2 ZINC000049069765 526966684 /nfs/dbraw/zinc/96/66/84/526966684.db2.gz AINYNDCDMUDCKK-UHFFFAOYSA-N 0 0 280.154 4.350 1 0 CIAFRN O=C1Nc2ccccc2/C1=C/c1ccc2cccccc1-2 ZINC000064549547 527089974 /nfs/dbraw/zinc/08/99/74/527089974.db2.gz JASLPUAXLBHAQT-ATVHPVEESA-N 0 0 271.319 4.284 1 0 CIAFRN O=c1ccc2cc(-c3ccc(Cl)cc3)ccc2o1 ZINC000066104171 527487781 /nfs/dbraw/zinc/48/77/81/527487781.db2.gz LVOLKPRIJSQKEK-UHFFFAOYSA-N 0 0 256.688 4.113 1 0 CIAFRN OCCCc1c2ccccc2sc1-c1ccccc1 ZINC000066123250 527546124 /nfs/dbraw/zinc/54/61/24/527546124.db2.gz BEFBNRQHUWFOKM-UHFFFAOYSA-N 0 0 268.381 4.493 1 0 CIAFRN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(N)=O)CCC[C@]21C ZINC000003978613 560192749 /nfs/dbraw/zinc/19/27/49/560192749.db2.gz AKKQGFKWEDCWJK-DFQSSKMNSA-N 0 0 299.458 4.306 3 0 in-vitro CIAFRN CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(N)=O)CCC[C@@]21C ZINC000003978614 560192767 /nfs/dbraw/zinc/19/27/67/560192767.db2.gz 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ZBIDCFGRLSSCDJ-UHFFFAOYSA-N 0 0 296.395 4.246 1 0 CIAFRN FC(F)(F)c1cccc(NCc2nc3ccccc3[nH]2)c1 ZINC000096922179 185131467 /nfs/dbraw/zinc/13/14/67/185131467.db2.gz NWHWEHWQGADCCR-UHFFFAOYSA-N 0 0 291.276 4.194 1 0 CIAFRN Cc1c(-c2ccnc3ccccc32)cnn1-c1ccccc1 ZINC000084635548 178907257 /nfs/dbraw/zinc/90/72/57/178907257.db2.gz AITBHINBCNTNCN-UHFFFAOYSA-N 0 0 285.350 4.396 1 0 CIAFRN CC1(C)Cc2ccccc2C(=CC(=O)c2ccccc2)N1 ZINC000102604721 185782420 /nfs/dbraw/zinc/78/24/20/185782420.db2.gz IAUAGXIEGVFZRM-PDGQHHTCSA-N 0 0 277.367 4.410 1 0 CIAFRN Cc1ccc2oc(-c3cc(F)c(F)c(F)c3F)nc2c1 ZINC000103177281 185813699 /nfs/dbraw/zinc/81/36/99/185813699.db2.gz ZRTACVDMJGVXJX-UHFFFAOYSA-N 0 0 281.208 4.360 1 0 CIAFRN CS[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)C(C)(C)C ZINC000103178056 185814072 /nfs/dbraw/zinc/81/40/72/185814072.db2.gz XWZFTKBVWKCIMC-ZWNOBZJWSA-N 0 0 299.867 4.295 1 0 CIAFRN Cc1ccc(SC23CC4CC(CC(C4)C2)C3)nc1 ZINC000103218666 185817654 /nfs/dbraw/zinc/81/76/54/185817654.db2.gz 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185010615 /nfs/dbraw/zinc/01/06/15/185010615.db2.gz FFNORFWXOXQKKO-MYSGNRETSA-N 0 0 289.375 4.247 1 0 CIAFRN CCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1 ZINC000095577071 185011143 /nfs/dbraw/zinc/01/11/43/185011143.db2.gz NXJUYXQYFUYZQU-UHFFFAOYSA-N 0 0 285.343 4.095 1 0 CIAFRN Oc1ccc(-c2ccc(-c3ccc(O)cc3)o2)cc1 ZINC000095588388 185011831 /nfs/dbraw/zinc/01/18/31/185011831.db2.gz RCFFEJVLKMIHIK-UHFFFAOYSA-N 0 0 252.269 4.025 1 0 CIAFRN Cc1cc2occ(C(=O)c3ccc(Cl)cc3)c2cc1O ZINC000095593694 185014613 /nfs/dbraw/zinc/01/46/13/185014613.db2.gz FGXNCKGGNGKVBT-UHFFFAOYSA-N 0 0 286.714 4.331 1 0 CIAFRN Clc1ccc2c(c1)C[C@H]1C[C@@H](c3ccccc3)N2O1 ZINC000096901238 185126630 /nfs/dbraw/zinc/12/66/30/185126630.db2.gz CRKAKYDURLBFEC-HOCLYGCPSA-N 0 0 271.747 4.148 1 0 CIAFRN c1ccc2nc3c(cc2c1)Sc1ccccc1N3 ZINC000096905915 185127543 /nfs/dbraw/zinc/12/75/43/185127543.db2.gz ZJENZHUPPZMFPM-UHFFFAOYSA-N 0 0 250.326 4.443 1 0 CIAFRN COc1ccc(-c2cc(-c3cc(F)ccc3F)[nH]n2)cc1 ZINC000096906726 185128090 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CC[C@H](C(=O)Nc1ccccc1N(C)CC)c1ccccc1 ZINC000095555680 185008368 /nfs/dbraw/zinc/00/83/68/185008368.db2.gz NOUQCLCPJWCAHM-INIZCTEOSA-N 0 0 296.414 4.275 1 0 CIAFRN CC(C)(C)[C@@H]1CCC(=O)N2CCC[C@]2(c2ccccc2)C1 ZINC000095567249 185010084 /nfs/dbraw/zinc/01/00/84/185010084.db2.gz YYCFJYMOSHMWKP-VQIMIIECSA-N 0 0 285.431 4.351 3 0 CIAFRN CCCc1nc2ccc(C)cn2c1Cc1ccsc1 ZINC000095566301 185010326 /nfs/dbraw/zinc/01/03/26/185010326.db2.gz SDSFFHJXPWSCBR-UHFFFAOYSA-N 0 0 270.401 4.248 3 0 CIAFRN Fc1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1C(F)(F)F ZINC000095574949 185010865 /nfs/dbraw/zinc/01/08/65/185010865.db2.gz DAJKCHRFTLWSQQ-CABZTGNLSA-N 0 0 287.256 4.138 1 0 CIAFRN CN(C)c1cccc(/C=C/c2c(F)cccc2F)c1 ZINC000095576027 185011004 /nfs/dbraw/zinc/01/10/04/185011004.db2.gz BINPOJPCWOBIRW-MDZDMXLPSA-N 0 0 259.299 4.201 1 0 CIAFRN Fc1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1C(F)(F)F ZINC000095574950 185011042 /nfs/dbraw/zinc/01/10/42/185011042.db2.gz DAJKCHRFTLWSQQ-JOYOIKCWSA-N 0 0 287.256 4.138 1 0 CIAFRN CC(C)OC(=O)c1ccc2ccc(-c3ccccc3)nc2c1 ZINC000095600320 185015076 /nfs/dbraw/zinc/01/50/76/185015076.db2.gz ABQPPIBZWMIQBW-UHFFFAOYSA-N 0 0 291.350 4.467 3 0 CIAFRN Fc1ccc(-c2cc(-c3cc(F)ccc3F)[nH]n2)cc1 ZINC000096906727 185127985 /nfs/dbraw/zinc/12/79/85/185127985.db2.gz OGDPNYLAFYGXQY-UHFFFAOYSA-N 0 0 274.245 4.161 1 0 CIAFRN Nc1nc2ccccc2c2cc(-c3ccccc3)oc21 ZINC000096914092 185129001 /nfs/dbraw/zinc/12/90/01/185129001.db2.gz BIZUBSGQZCUZMF-UHFFFAOYSA-N 0 0 260.296 4.230 1 0 CIAFRN c1csc(-c2nnc(CCc3c[nH]c4ccccc34)o2)c1 ZINC000096917128 185130376 /nfs/dbraw/zinc/13/03/76/185130376.db2.gz NITSSHLAOMUAQM-UHFFFAOYSA-N 0 0 295.367 4.065 1 0 CIAFRN Clc1ccc(Oc2ccc(Nc3ncncn3)cc2)cc1 ZINC000084633380 178907005 /nfs/dbraw/zinc/90/70/05/178907005.db2.gz FEBMNBZUNMSALT-UHFFFAOYSA-N 0 0 298.733 4.061 1 0 CIAFRN O=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21 ZINC000084616799 178904624 /nfs/dbraw/zinc/90/46/24/178904624.db2.gz CXCJWJBYPDFYHB-UHFFFAOYSA-N 0 0 286.400 4.317 1 0 CIAFRN COc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 ZINC000100760990 185724765 /nfs/dbraw/zinc/72/47/65/185724765.db2.gz AFCFMGRZCSOJJC-UHFFFAOYSA-N 0 0 274.323 4.343 1 0 CIAFRN CNc1ccc2nc(-c3ccc([18F])cc3)sc2c1 ZINC000101869246 185761149 /nfs/dbraw/zinc/76/11/49/185761149.db2.gz SINPCKKOBGRTRC-HUYCHCPVSA-N 0 0 257.324 4.144 1 0 CIAFRN C[C@@H]1CCc2c1cccc2NC(=O)c1cccnc1Cl ZINC000103178564 185813692 /nfs/dbraw/zinc/81/36/92/185813692.db2.gz HJKGGXIHFGPGEU-SNVBAGLBSA-N 0 0 286.762 4.037 1 0 CIAFRN CC1CCC(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000103285460 185826507 /nfs/dbraw/zinc/82/65/07/185826507.db2.gz NEFGFZBXQCOZLX-UHFFFAOYSA-N 0 0 290.794 4.130 1 0 CIAFRN CCOC(=O)Nc1ncc(-c2ccccc2)c(C(C)(C)C)n1 ZINC000169318536 188657488 /nfs/dbraw/zinc/65/74/88/188657488.db2.gz ZFTYMIIPYPVHSO-UHFFFAOYSA-N 0 0 299.374 4.010 1 0 CIAFRN C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](O)[C@@H](C1)CC[C@@H]32 ZINC000169367555 188660745 /nfs/dbraw/zinc/66/07/45/188660745.db2.gz DOZWNCVBURURSR-MLVOISFUSA-N 0 0 286.415 4.277 1 0 CIAFRN CC(C)(C)c1cc(N2CCCC2=O)cc(C(C)(C)C)c1O ZINC000000005286 169504648 /nfs/dbraw/zinc/50/46/48/169504648.db2.gz OWJSEESROFTAQV-UHFFFAOYSA-N 0 0 289.419 4.114 1 0 investigational CIAFRN Oc1ccc2nc(-c3cccc4cc(O)ccc43)oc2c1 ZINC000003817710 169914027 /nfs/dbraw/zinc/91/40/27/169914027.db2.gz ZRGCERZQAHMXNC-UHFFFAOYSA-N 0 0 277.279 4.059 1 0 in-vivo CIAFRN COc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1 ZINC000004265657 169950765 /nfs/dbraw/zinc/95/07/65/169950765.db2.gz DZEYTRZRQVREQU-UHFFFAOYSA-N 0 0 295.317 4.035 1 0 CIAFRN C[C@H]1C[C@]2(C)C(=O)Nc3ccccc3[C@@H]2Nc2ccccc21 ZINC000005551630 170112477 /nfs/dbraw/zinc/11/24/77/170112477.db2.gz BVVBQIPPMQZRLK-KHDYIWLOSA-N 0 0 292.382 4.305 1 0 CIAFRN CCOC(=O)c1sc(SC)cc1-c1ccc(F)cc1 ZINC000006403633 170198825 /nfs/dbraw/zinc/19/88/25/170198825.db2.gz PLHKWDJAJPMOOT-UHFFFAOYSA-N 0 0 296.388 4.453 1 0 CIAFRN CC(C)NC(=O)c1cc2c(s1)-c1ccccc1SC2 ZINC000006738617 170237058 /nfs/dbraw/zinc/23/70/58/170237058.db2.gz JRENLTFRVQYZNP-UHFFFAOYSA-N 0 0 289.425 4.159 1 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264.453 4.492 1 0 CIAFRN Oc1ccc2c(c1)C[C@@H](Nc1ccc(Cl)cc1)CC2 ZINC000028865588 171579255 /nfs/dbraw/zinc/57/92/55/171579255.db2.gz QQHMHXVFTLPAFO-HNNXBMFYSA-N 0 0 273.763 4.015 1 0 CIAFRN CCCC(=O)Nc1c2ccccc2nc2c1CCC[C@@H]2C ZINC000029315429 171593262 /nfs/dbraw/zinc/59/32/62/171593262.db2.gz OCTAESQYJGYYBW-LBPRGKRZSA-N 0 0 282.387 4.413 1 0 CIAFRN Clc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1 ZINC000038156547 174134470 /nfs/dbraw/zinc/13/44/70/174134470.db2.gz GJICJCYMPFHBPO-UHFFFAOYSA-N 0 0 299.786 4.343 1 0 in-vivo CIAFRN O=c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12 ZINC000038439475 174141542 /nfs/dbraw/zinc/14/15/42/174141542.db2.gz LGTGACXAWLRXHK-UHFFFAOYSA-N 0 0 289.256 4.214 1 0 CIAFRN O=c1oc(Cl)ccc1Cc1cccc2ccccc21 ZINC000040503614 174300408 /nfs/dbraw/zinc/30/04/08/174300408.db2.gz XUGDZUAYRXTTJW-UHFFFAOYSA-N 0 0 270.715 4.037 1 0 CIAFRN Cn1cc(-c2ccncc2)c2ccc(Br)cc21 ZINC000040763410 174397284 /nfs/dbraw/zinc/39/72/84/174397284.db2.gz FSWMKLCDACNCRN-UHFFFAOYSA-N 0 0 287.160 4.003 1 0 in-vivo CIAFRN Clc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1 ZINC000040981089 174445724 /nfs/dbraw/zinc/44/57/24/174445724.db2.gz HXFWMMAHGAUBGO-UHFFFAOYSA-N 0 0 254.720 4.397 1 0 CIAFRN c1ccc(-c2nc3ccccn3c2-c2cccnc2)cc1 ZINC000042827714 174889382 /nfs/dbraw/zinc/88/93/82/174889382.db2.gz MGJKINRZSVCWKW-UHFFFAOYSA-N 0 0 271.323 4.063 1 0 CIAFRN CCOC(=O)Nc1cc(C)c(-c2ccccc2)s1 ZINC000045302646 175355556 /nfs/dbraw/zinc/35/55/56/175355556.db2.gz XAAFAIJBWIRKFH-UHFFFAOYSA-N 0 0 261.346 4.292 1 0 CIAFRN c1[nH]nc(-c2ccc3ccccc3c2)c1-c1ccncc1 ZINC000071294690 176112105 /nfs/dbraw/zinc/11/21/05/176112105.db2.gz GLFSGNWAZDGYBV-UHFFFAOYSA-N 0 0 271.323 4.292 1 0 CIAFRN c1cn(-c2ccc3ccccc3c2)c(-c2ccncc2)n1 ZINC000071294792 176112275 /nfs/dbraw/zinc/11/22/75/176112275.db2.gz QDRXGPKEZPUUTQ-UHFFFAOYSA-N 0 0 271.323 4.088 1 0 CIAFRN CC(C)C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 ZINC000071318717 176122188 /nfs/dbraw/zinc/12/21/88/176122188.db2.gz QSZRWTXXGVLQGA-UHFFFAOYSA-N 0 0 280.327 4.089 1 0 CIAFRN CCCCNc1nc(-c2ccc(Br)cc2)c[nH]1 ZINC000072111419 176317564 /nfs/dbraw/zinc/31/75/64/176317564.db2.gz UQNCOOKLBLIWLC-UHFFFAOYSA-N 0 0 294.196 4.051 1 0 CIAFRN CCCNc1nc(-c2ccc(Cl)c(Cl)c2)c[nH]1 ZINC000072112467 176317711 /nfs/dbraw/zinc/31/77/11/176317711.db2.gz ASMAHGRVYDIGQW-UHFFFAOYSA-N 0 0 270.163 4.205 1 0 CIAFRN CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1 ZINC000072137908 176322763 /nfs/dbraw/zinc/32/27/63/176322763.db2.gz QIGIITMHNCUJQN-JLHYYAGUSA-N 0 0 276.339 4.469 1 0 CIAFRN C(=C/c1ccccc1)\c1nc(-c2cc3ccccc3cn2)no1 ZINC000072140915 176323774 /nfs/dbraw/zinc/32/37/74/176323774.db2.gz QXBGBVBKIFMFJD-ZHACJKMWSA-N 0 0 299.333 4.455 1 0 CIAFRN Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)co1 ZINC000072181948 176335123 /nfs/dbraw/zinc/33/51/23/176335123.db2.gz FJKOOUQYWJWDIB-UHFFFAOYSA-N 0 0 281.359 4.018 1 0 CIAFRN COc1ccc(NCc2coc(-c3ccc(C)cc3)n2)cc1 ZINC000072182750 176335244 /nfs/dbraw/zinc/33/52/44/176335244.db2.gz INNOOLLLPQHSJG-UHFFFAOYSA-N 0 0 294.354 4.271 1 0 CIAFRN COc1ccc(NCc2coc(-c3cccs3)n2)cc1 ZINC000072185289 176335583 /nfs/dbraw/zinc/33/55/83/176335583.db2.gz MVVGUFRFJQUQRO-UHFFFAOYSA-N 0 0 286.356 4.024 1 0 CIAFRN CCN(C(=O)c1cnc2c(C)csc2c1)c1ccccc1 ZINC000072323018 176369265 /nfs/dbraw/zinc/36/92/65/176369265.db2.gz JAAYNBSYFBRHPJ-UHFFFAOYSA-N 0 0 296.395 4.271 2 0 CIAFRN Cc1csc2cc(C(=O)Nc3cccc(C)c3)cnc12 ZINC000072322932 176369342 /nfs/dbraw/zinc/36/93/42/176369342.db2.gz HAEBGWOSZONAPG-UHFFFAOYSA-N 0 0 282.368 4.165 2 0 CIAFRN O=c1cc(-c2ccccc2)nc2ccc(-c3ccccc3)cn12 ZINC000073159745 176457259 /nfs/dbraw/zinc/45/72/59/176457259.db2.gz RLRNAEDFYYCAKA-UHFFFAOYSA-N 0 0 298.345 4.029 1 0 CIAFRN Clc1c2nc(-c3ccccc3)[nH]c2cc2cccnc21 ZINC000073224767 176462967 /nfs/dbraw/zinc/46/29/67/176462967.db2.gz WWSXMYBUOWEHCN-UHFFFAOYSA-N 0 0 279.730 4.432 1 0 CIAFRN CC(=O)c1ccc(-c2ccc3c(O)cccc3c2)cc1 ZINC000066157435 518296853 /nfs/dbraw/zinc/29/68/53/518296853.db2.gz MIMUZYPRSGFIFM-UHFFFAOYSA-N 0 0 262.308 4.415 1 0 CIAFRN CCCCC1=Cc2ccccc2[P@](=O)(OCC)O1 ZINC000049111292 519917417 /nfs/dbraw/zinc/91/74/17/519917417.db2.gz ZNLVPMWPUBRSPQ-SFHVURJKSA-N 0 0 266.277 4.103 1 0 CIAFRN CCCCCC[C@@H]1CN(c2ccc(F)cc2)C(=O)O1 ZINC000049114169 520123987 /nfs/dbraw/zinc/12/39/87/520123987.db2.gz KPYBNOBDOQKGPF-CQSZACIVSA-N 0 0 265.328 4.121 1 0 CIAFRN CN(C)c1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000064549043 522157262 /nfs/dbraw/zinc/15/72/62/522157262.db2.gz KLTAZZXZTVKTAO-DLBZAZTESA-N 0 0 299.801 4.392 1 0 CIAFRN COc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F ZINC000058563880 523133979 /nfs/dbraw/zinc/13/39/79/523133979.db2.gz HLHANIQYBLFGAN-UHFFFAOYSA-N 0 0 293.341 4.487 1 0 CIAFRN Cc1cccc(OCc2nc3cc(F)c(F)cc3[nH]2)c1C ZINC000057798007 524767708 /nfs/dbraw/zinc/76/77/08/524767708.db2.gz GFBTXRXOOWYTLU-UHFFFAOYSA-N 0 0 288.297 4.037 1 0 CIAFRN Cc1[nH]c2ccccc2c(=O)c1C=Cc1ccccc1 ZINC000064528120 525429965 /nfs/dbraw/zinc/42/99/65/525429965.db2.gz XUMDARJVNZVRIB-VAWYXSNFSA-N 0 0 261.324 4.007 1 0 CIAFRN Cc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000049088029 526205284 /nfs/dbraw/zinc/20/52/84/526205284.db2.gz IJASTHUWZRMNOD-HYVNUMGLSA-N 0 0 273.420 4.186 1 0 CIAFRN Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2o1 ZINC000053243208 527561996 /nfs/dbraw/zinc/56/19/96/527561996.db2.gz LTKPJNHCMAKHSW-UHFFFAOYSA-N 0 0 287.322 4.139 1 0 CIAFRN O=C1CCCCc2ccc(O)c(c2)Oc2ccc(cc2)CC1 ZINC000013304348 560103376 /nfs/dbraw/zinc/10/33/76/560103376.db2.gz DMCJCKWHLCLVNV-UHFFFAOYSA-N 0 0 296.366 4.413 1 0 biogenic,in-vivo CIAFRN CC[C@H]1c2ccc(O)cc2[C@@H](C)[C@@H]1c1ccc(O)cc1 ZINC000004655382 560199579 /nfs/dbraw/zinc/19/95/79/560199579.db2.gz UVOBXMBJOYYZST-DJCROIMJSA-N 0 0 268.356 4.492 1 0 in-vitro CIAFRN CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(N)=O)CCC[C@]21C ZINC000013298595 560213871 /nfs/dbraw/zinc/21/38/71/560213871.db2.gz AKKQGFKWEDCWJK-SXLOBPIMSA-N 0 0 299.458 4.306 3 0 in-vitro CIAFRN CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 ZINC000014614449 560223177 /nfs/dbraw/zinc/22/31/77/560223177.db2.gz LSCSUEAXTUGLRK-UHFFFAOYSA-N 0 0 285.387 4.000 1 0 biogenic,in-vitro CIAFRN CC(C)(C)c1cc([C@H]2CCOC2=O)cc(C(C)(C)C)c1O ZINC000027194962 581095044 /nfs/dbraw/zinc/09/50/44/581095044.db2.gz KPTJMBHKWLYKMH-GFCCVEGCSA-N 0 0 290.403 4.018 1 0 CIAFRN CCC(=O)NC1=Cc2ccccc2[C@H](c2ccccc2)C1 ZINC000082154721 177924846 /nfs/dbraw/zinc/92/48/46/177924846.db2.gz VGZABOUDXVUKQG-SFHVURJKSA-N 0 0 277.367 4.089 1 0 CIAFRN CC[C@@H](C(=O)Nc1ccccc1N(C)CC)c1ccccc1 ZINC000095555681 185007839 /nfs/dbraw/zinc/00/78/39/185007839.db2.gz NOUQCLCPJWCAHM-MRXNPFEDSA-N 0 0 296.414 4.275 1 0 CIAFRN Fc1ccccc1-c1nc(-c2ccccc2)ns1 ZINC000095562751 185009621 /nfs/dbraw/zinc/00/96/21/185009621.db2.gz XPDLDOCVCGXTTB-UHFFFAOYSA-N 0 0 256.305 4.011 1 0 CIAFRN FC(F)(F)c1cccc(C(F)(F)F)c1Cc1ncc[nH]1 ZINC000095559524 185009682 /nfs/dbraw/zinc/00/96/82/185009682.db2.gz GXDIEWFQYIHFCO-UHFFFAOYSA-N 0 0 294.198 4.038 1 0 CIAFRN Cc1ccc2nc(-c3ccccc3)c(Cc3ccccn3)n2c1 ZINC000095568151 185010190 /nfs/dbraw/zinc/01/01/90/185010190.db2.gz PPPLNYGGQYYECY-UHFFFAOYSA-N 0 0 299.377 4.296 3 0 CIAFRN Fc1ccc(C2=NO[C@H]3CCCC[C@H]23)c(C(F)(F)F)c1 ZINC000095574296 185010203 /nfs/dbraw/zinc/01/02/03/185010203.db2.gz IRCHMBHSSBPTQR-JQWIXIFHSA-N 0 0 287.256 4.138 1 0 CIAFRN CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1 ZINC000095573874 185010387 /nfs/dbraw/zinc/01/03/87/185010387.db2.gz IWCDWGBUIGLXBG-UHFFFAOYSA-N 0 0 274.291 4.089 1 0 CIAFRN c1ccc2c(c1)cccc2C1=NO[C@@H]2CCCC[C@H]12 ZINC000095572573 185010563 /nfs/dbraw/zinc/01/05/63/185010563.db2.gz HBWASEHQPCVFMD-JKSUJKDBSA-N 0 0 251.329 4.133 1 0 CIAFRN c1ccc2c(c1)cccc2C1=NO[C@H]2CCCC[C@@H]12 ZINC000095572574 185010623 /nfs/dbraw/zinc/01/06/23/185010623.db2.gz HBWASEHQPCVFMD-CVEARBPZSA-N 0 0 251.329 4.133 1 0 CIAFRN Oc1ccc(-c2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000095577738 185011408 /nfs/dbraw/zinc/01/14/08/185011408.db2.gz NXZUUYHJJFBAKL-UHFFFAOYSA-N 0 0 286.334 4.374 1 0 CIAFRN Fc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1 ZINC000095587906 185011888 /nfs/dbraw/zinc/01/18/88/185011888.db2.gz WSSLWHMGJGKKSA-UHFFFAOYSA-N 0 0 291.329 4.014 1 0 CIAFRN Cc1cc(C)cc(Oc2cccc(Cn3ccnc3)c2)c1 ZINC000095585426 185012107 /nfs/dbraw/zinc/01/21/07/185012107.db2.gz MHJIURMQZKJPSF-UHFFFAOYSA-N 0 0 278.355 4.341 1 0 CIAFRN Fc1ccc(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)cc1 ZINC000095583130 185012341 /nfs/dbraw/zinc/01/23/41/185012341.db2.gz WPXJXMALVRCFPX-HNNXBMFYSA-N 0 0 289.737 4.215 1 0 CIAFRN Oc1ccc(-c2ccc(-c3ccc(O)cc3F)o2)c(F)c1 ZINC000095592355 185013776 /nfs/dbraw/zinc/01/37/76/185013776.db2.gz IBTQQJVHKYBJEU-UHFFFAOYSA-N 0 0 288.249 4.303 1 0 CIAFRN CC(=O)c1ccc(-c2c3ccccc3sc2CCO)cc1 ZINC000095601623 185014986 /nfs/dbraw/zinc/01/49/86/185014986.db2.gz NHHIJQBMTMANHM-UHFFFAOYSA-N 0 0 296.391 4.306 3 0 CIAFRN CCCCCCNC(=O)c1cc2c(cc(C)cc2C)o1 ZINC000095605027 185015653 /nfs/dbraw/zinc/01/56/53/185015653.db2.gz YDSCRKVPLAPJQL-UHFFFAOYSA-N 0 0 273.376 4.360 1 0 CIAFRN CN(C)c1ccc(CC[C@@H]2C=Cc3ccccc32)cc1 ZINC000095598908 185015655 /nfs/dbraw/zinc/01/56/55/185015655.db2.gz GWSXWMKBJLREOP-QGZVFWFLSA-N 0 0 263.384 4.496 1 0 CIAFRN C[C@@]12CC[C@@H](c3cc4c(cc3C1)OCO4)N2c1ccccc1 ZINC000095601624 185015758 /nfs/dbraw/zinc/01/57/58/185015758.db2.gz XOSIBAOUBVXXGL-QFBILLFUSA-N 0 0 293.366 4.072 3 0 CIAFRN COCc1ccc(Cl)cc1N(C)c1ccc(OC)cc1 ZINC000096910980 185129234 /nfs/dbraw/zinc/12/92/34/185129234.db2.gz JOQRIEZWVNWGML-UHFFFAOYSA-N 0 0 291.778 4.263 1 0 CIAFRN CC(C)=CCOc1ccc(C(=O)c2ccccc2)cc1 ZINC000096915553 185129348 /nfs/dbraw/zinc/12/93/48/185129348.db2.gz BMVDAKLBIXDYDM-UHFFFAOYSA-N 0 0 266.340 4.263 1 0 CIAFRN O=C(CCCCc1ccc(F)cc1)C(F)(F)C(F)(F)F ZINC000096915440 185129436 /nfs/dbraw/zinc/12/94/36/185129436.db2.gz CYKQFWIHPNUQJR-UHFFFAOYSA-N 0 0 298.226 4.305 1 0 CIAFRN COc1ccc(-c2ccc(OC)c(OC3CCCC3)c2)cn1 ZINC000096937566 185132768 /nfs/dbraw/zinc/13/27/68/185132768.db2.gz CETVJWFHLFLBBR-UHFFFAOYSA-N 0 0 299.370 4.087 1 0 CIAFRN CSc1ccc(N(C)c2nc(C)nc3c2C[C@H](C)C3)cc1 ZINC000096934241 185133186 /nfs/dbraw/zinc/13/31/86/185133186.db2.gz SKBDOPVMGIUFFJ-NSHDSACASA-N 0 0 299.443 4.010 1 0 CIAFRN Cc1ccccc1/C=C1/C=C(Cc2ccccc2)C(=O)O1 ZINC000103201181 185816184 /nfs/dbraw/zinc/81/61/84/185816184.db2.gz YAFKCLKXBOUMKJ-PDGQHHTCSA-N 0 0 276.335 4.062 1 0 CIAFRN C[C@@H]1[C@@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1 ZINC000013485956 290876865 /nfs/dbraw/zinc/87/68/65/290876865.db2.gz PIBJADPEZQHMQS-RHMWETHNSA-N 0 0 284.355 4.183 1 0 biogenic,in-vitro CIAFRN c1nc2ccccc2n1-c1cc2ccccc2s1 ZINC000169349763 188660108 /nfs/dbraw/zinc/66/01/08/188660108.db2.gz NUVBNZPAKXQCHW-UHFFFAOYSA-N 0 0 250.326 4.240 1 0 CIAFRN Cc1ccc(NC(=O)[C@H]2[C@@H]3C=CCCCC[C@H]23)cc1C ZINC000001069479 169689258 /nfs/dbraw/zinc/68/92/58/169689258.db2.gz MPBGWYPDYQRNEJ-IKGGRYGDSA-N 0 0 269.388 4.234 1 0 CIAFRN CCCCCn1c2ccccc2nc1NCc1ccco1 ZINC000003656456 169906551 /nfs/dbraw/zinc/90/65/51/169906551.db2.gz PBKHHYFLOQJDOQ-UHFFFAOYSA-N 0 0 283.375 4.432 3 0 CIAFRN c1cc(-c2nc3cnccn3c2NC2CCCCC2)cs1 ZINC000003896496 169921856 /nfs/dbraw/zinc/92/18/56/169921856.db2.gz LGFWGESPQNMPFN-UHFFFAOYSA-N 0 0 298.415 4.202 1 0 CIAFRN CC(C)(C)C(=O)C(Cc1ccccc1)C(=O)C(C)(C)C ZINC000005500921 170104911 /nfs/dbraw/zinc/10/49/11/170104911.db2.gz IAHANHRTTIVESK-UHFFFAOYSA-N 0 0 274.404 4.076 1 0 CIAFRN Clc1ccc([C@@H](c2ncc[nH]2)c2ccccc2)cc1 ZINC000008382736 170334256 /nfs/dbraw/zinc/33/42/56/170334256.db2.gz NVQRBALHGGLWEY-HNNXBMFYSA-N 0 0 268.747 4.243 3 0 CIAFRN Clc1ccc([C@H](c2ncc[nH]2)c2ccccc2)cc1 ZINC000008382737 170334316 /nfs/dbraw/zinc/33/43/16/170334316.db2.gz NVQRBALHGGLWEY-OAHLLOKOSA-N 0 0 268.747 4.243 3 0 CIAFRN CCc1ccc2c(c1)C(=O)C[C@]1(CCC[C@H](C)C1)O2 ZINC000012726561 170505162 /nfs/dbraw/zinc/50/51/62/170505162.db2.gz JSUOWTFBDRENBM-YVEFUNNKSA-N 0 0 258.361 4.163 3 0 CIAFRN Fc1ccc([C@@H]2SCc3nc4ccccc4n32)c(F)c1 ZINC000012942560 170522240 /nfs/dbraw/zinc/52/22/40/170522240.db2.gz BPINTACQFVWBBA-HNNXBMFYSA-N 0 0 288.322 4.108 1 0 CIAFRN CCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O ZINC000013583617 170565750 /nfs/dbraw/zinc/56/57/50/170565750.db2.gz BJVMSZRSXULFSB-UHFFFAOYSA-N 0 0 299.326 4.085 1 0 in-vivo CIAFRN Cc1ccc([C@](C)(O)c2nc3c(cc2C)CCCCC3)cc1 ZINC000013602741 170567956 /nfs/dbraw/zinc/56/79/56/170567956.db2.gz QFKGXUQGBLXIGX-FQEVSTJZSA-N 0 0 295.426 4.223 1 0 CIAFRN CCCCN1C(=S)NC[C@@H]1Cc1cccc2ccccc21 ZINC000015952284 170683601 /nfs/dbraw/zinc/68/36/01/170683601.db2.gz MXULDCVAFRNXIE-INIZCTEOSA-N 0 0 298.455 4.152 3 0 CIAFRN CCCCC[C@@](C)(O)c1cccc(OCc2ccccn2)c1 ZINC000025986326 171469094 /nfs/dbraw/zinc/46/90/94/171469094.db2.gz JVLDBSMJDUITJV-LJQANCHMSA-N 0 0 299.414 4.448 1 0 CIAFRN Oc1cccc(-c2cccc(-c3cccc(O)c3)c2)c1 ZINC000026273021 171477660 /nfs/dbraw/zinc/47/76/60/171477660.db2.gz UJNTWAUMOIDXLD-UHFFFAOYSA-N 0 0 262.308 4.432 1 0 CIAFRN CN(C)c1cccc(-c2cn3c4ccccc4sc3n2)c1 ZINC000027305555 171512033 /nfs/dbraw/zinc/51/20/33/171512033.db2.gz ITSRVMZRHDGTLC-UHFFFAOYSA-N 0 0 293.395 4.282 1 0 CIAFRN CC[C@@H]1c2cc(O)ccc2[C@H]2CCc3cc(O)ccc3[C@@H]12 ZINC000028261997 171554449 /nfs/dbraw/zinc/55/44/49/171554449.db2.gz DXJULLAUSHKCJE-LSBZLQRGSA-N 0 0 280.367 4.419 1 0 CIAFRN Cc1cn2c(cc3ccccc32)c(-c2ccccc2)n1 ZINC000028564169 171563277 /nfs/dbraw/zinc/56/32/77/171563277.db2.gz GVZOSOOYXFZBLC-UHFFFAOYSA-N 0 0 258.324 4.463 1 0 CIAFRN CCSC(=S)S[C@H](C)C(=O)c1ccccc1 ZINC000028710013 171570658 /nfs/dbraw/zinc/57/06/58/171570658.db2.gz RNOPIZBRDCIWGY-SECBINFHSA-N 0 0 270.444 4.029 1 0 CIAFRN CCn1ccc2c1ccc1[nH]c(-c3ccccc3)cc(=O)c21 ZINC000028863680 171578582 /nfs/dbraw/zinc/57/85/82/171578582.db2.gz FTDXLTYIXHTYMX-UHFFFAOYSA-N 0 0 288.350 4.170 1 0 CIAFRN CCc1cc(-c2ccc3c(c2)CCC3=O)ccc1OC ZINC000029123418 171586428 /nfs/dbraw/zinc/58/64/28/171586428.db2.gz OUYKCUYBKAHHDX-UHFFFAOYSA-N 0 0 266.340 4.054 1 0 CIAFRN Clc1ccccc1/C=C\C1(c2ccccc2)OCCO1 ZINC000031900439 171657047 /nfs/dbraw/zinc/65/70/47/171657047.db2.gz GWTDYTWDOROIAI-KHPPLWFESA-N 0 0 286.758 4.253 1 0 CIAFRN COc1ccc2oc(Nc3ccc(SC)cc3)nc2c1 ZINC000035282511 172100810 /nfs/dbraw/zinc/10/08/10/172100810.db2.gz AGAAUWCDNZOZSR-UHFFFAOYSA-N 0 0 286.356 4.302 1 0 CIAFRN Cn1c(C=O)c(-c2ccc3cc[nH]c3c2)c2ccccc21 ZINC000036388880 172629702 /nfs/dbraw/zinc/62/97/02/172629702.db2.gz AAOUXFGDVFOFTO-UHFFFAOYSA-N 0 0 274.323 4.139 3 0 CIAFRN C[C@H](C(=O)N1C=CCC1)c1cccc(Oc2ccccc2)c1 ZINC000039046196 174161934 /nfs/dbraw/zinc/16/19/34/174161934.db2.gz LAMPFYVJOXPKRV-HNNXBMFYSA-N 0 0 293.366 4.328 1 0 CIAFRN CC(C)(C)c1cc(C(=O)C2CC2)cc2c1OCC2(C)C ZINC000039127380 174163880 /nfs/dbraw/zinc/16/38/80/174163880.db2.gz SLQLDRQJFWVOOD-UHFFFAOYSA-N 0 0 272.388 4.247 1 0 CIAFRN CCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000039152908 174164392 /nfs/dbraw/zinc/16/43/92/174164392.db2.gz DVMVPIPJJVHZOT-UHFFFAOYSA-N 0 0 260.377 4.247 1 0 CIAFRN Clc1cccc([C@@H]2ON=C(c3ccccc3Cl)O2)c1 ZINC000040421706 174257766 /nfs/dbraw/zinc/25/77/66/174257766.db2.gz HIOWDZZIBUXEHQ-AWEZNQCLSA-N 0 0 294.137 4.401 1 0 CIAFRN CCC[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21 ZINC000040422809 174258430 /nfs/dbraw/zinc/25/84/30/174258430.db2.gz ZQIYXBNJMIDLIW-HNNXBMFYSA-N 0 0 290.366 4.420 1 0 CIAFRN COc1ccc(N(C)c2nc(C)nc3scc(C)c32)cc1 ZINC000040424938 174258975 /nfs/dbraw/zinc/25/89/75/174258975.db2.gz CGJODQVPKIBUIQ-UHFFFAOYSA-N 0 0 299.399 4.085 1 0 CIAFRN Nc1ccccc1SCc1csc(-c2cccnc2)n1 ZINC000040835983 174418845 /nfs/dbraw/zinc/41/88/45/174418845.db2.gz WWAZBSHFJGJWDO-UHFFFAOYSA-N 0 0 299.424 4.080 1 0 CIAFRN Fc1ccc(C[C@H]2CC(CCc3ccccc3)=NO2)cc1 ZINC000040940585 174437109 /nfs/dbraw/zinc/43/71/09/174437109.db2.gz CAGVOSLVFJBURH-SFHVURJKSA-N 0 0 283.346 4.146 1 0 CIAFRN Nc1scc(-c2ccc(F)cc2)c1C(=O)c1ccccc1 ZINC000043119925 174976148 /nfs/dbraw/zinc/97/61/48/174976148.db2.gz QVECGWWSUMKUBZ-UHFFFAOYSA-N 0 0 297.354 4.367 1 0 CIAFRN Cc1cccc(Nc2nc(-c3ccncc3F)cs2)c1 ZINC000045245623 175336321 /nfs/dbraw/zinc/33/63/21/175336321.db2.gz PGVZHEVLSBYNOJ-UHFFFAOYSA-N 0 0 285.347 4.396 1 0 CIAFRN CCn1c(=S)[nH]nc1[C@H](C)Oc1ccc2ccccc2c1 ZINC000045285555 175353368 /nfs/dbraw/zinc/35/33/68/175353368.db2.gz UIDKDPOOBGIADN-NSHDSACASA-N 0 0 299.399 4.254 1 0 CIAFRN Fc1cccc(Nc2nc(-c3ccncc3)cs2)c1 ZINC000045321692 175359602 /nfs/dbraw/zinc/35/96/02/175359602.db2.gz ARMSSYGRDHGLMR-UHFFFAOYSA-N 0 0 271.320 4.088 1 0 CIAFRN Cc1ccc2c(c1)CN(CCC1CCCCC1)C(=O)N2 ZINC000045337731 175360696 /nfs/dbraw/zinc/36/06/96/175360696.db2.gz PEZMPTPQPUJABI-UHFFFAOYSA-N 0 0 272.392 4.313 1 0 CIAFRN c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1 ZINC000071281393 176108736 /nfs/dbraw/zinc/10/87/36/176108736.db2.gz FYTQPCAWJIMNQU-UHFFFAOYSA-N 0 0 283.334 4.359 1 0 CIAFRN CC(=O)N1c2ccccc2Oc2ccc(Cl)cc21 ZINC000072108185 176317330 /nfs/dbraw/zinc/31/73/30/176317330.db2.gz HOOOWIFMSPDBML-UHFFFAOYSA-N 0 0 259.692 4.130 1 0 CIAFRN O=C(c1cccc(Cl)c1)n1c(=S)[nH]c2ccccc21 ZINC000072112579 176317497 /nfs/dbraw/zinc/31/74/97/176317497.db2.gz MGDKGJQTCFHTNY-UHFFFAOYSA-N 0 0 288.759 4.041 1 0 CIAFRN Nc1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1 ZINC000072111495 176317857 /nfs/dbraw/zinc/31/78/57/176317857.db2.gz LZFOUSCUHHOHBV-UHFFFAOYSA-N 0 0 275.311 4.072 1 0 CIAFRN Cc1ccc2nc(Oc3ccccc3)c(C=O)cc2c1 ZINC000072114522 176318083 /nfs/dbraw/zinc/31/80/83/176318083.db2.gz OGCMZSNUZZEWHA-UHFFFAOYSA-N 0 0 263.296 4.148 1 0 CIAFRN CCO[P@@](=O)(NC(C)C)Oc1ccc(C)cc1Cl ZINC000072122891 176319821 /nfs/dbraw/zinc/31/98/21/176319821.db2.gz JTTHKUQVPWCYDM-SFHVURJKSA-N 0 0 291.715 4.170 1 0 CIAFRN CCCCCNc1nc(SC(C)C)nc2ncccc21 ZINC000072181261 176334766 /nfs/dbraw/zinc/33/47/66/176334766.db2.gz NAZRAUBYRNONLU-UHFFFAOYSA-N 0 0 290.436 4.127 1 0 CIAFRN Cc1csc2cc(C(=O)N[C@@H](C)c3ccccc3)cnc12 ZINC000072323003 176369427 /nfs/dbraw/zinc/36/94/27/176369427.db2.gz JKSQDGMRYZJFCG-LBPRGKRZSA-N 0 0 296.395 4.096 2 0 CIAFRN O=c1cc(-c2nc(-c3cccc(Cl)c3)cs2)cc[nH]1 ZINC000473443617 331551221 /nfs/dbraw/zinc/55/12/21/331551221.db2.gz UUTSHWYAJKXYTP-UHFFFAOYSA-N 0 0 288.759 4.231 1 0 CIAFRN COc1ccc(-c2cnoc2-c2cc(C)c(O)c(C)c2)cc1 ZINC000066076249 523158109 /nfs/dbraw/zinc/15/81/09/523158109.db2.gz DADLJODDLTWHSA-UHFFFAOYSA-N 0 0 295.338 4.340 1 0 CIAFRN Cc1ccccc1-c1nc(NC(C)C)nc2ccsc21 ZINC000061906738 525010913 /nfs/dbraw/zinc/01/09/13/525010913.db2.gz OSKPBQVQJMCUAU-UHFFFAOYSA-N 0 0 283.400 4.487 3 0 CIAFRN Cc1ccccc1-c1nc(NCC2CC2)nc2ccsc21 ZINC000061908020 525011426 /nfs/dbraw/zinc/01/14/26/525011426.db2.gz JCJVFSOZJONKTD-UHFFFAOYSA-N 0 0 295.411 4.489 3 0 CIAFRN COc1cccc(/C=C/c2nc(Cl)c3ccccc3n2)c1 ZINC000049070787 525765173 /nfs/dbraw/zinc/76/51/73/525765173.db2.gz OOARXBHSQLFUFE-MDZDMXLPSA-N 0 0 296.757 4.462 1 0 CIAFRN Cc1ccc([C@@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1 ZINC000061902675 525783849 /nfs/dbraw/zinc/78/38/49/525783849.db2.gz FAQDKJBNXMNCPJ-MRXNPFEDSA-N 0 0 298.773 4.120 3 0 CIAFRN Oc1ccc(CCCC2=NO[C@H](c3ccccc3)C2)cc1 ZINC000049088475 526343857 /nfs/dbraw/zinc/34/38/57/526343857.db2.gz AMROWNOGVYVMCC-SFHVURJKSA-N 0 0 281.355 4.233 1 0 CIAFRN O=C1Nc2ccccc2Nc2cc(-c3ccncc3)ccc21 ZINC000063540014 527090898 /nfs/dbraw/zinc/09/08/98/527090898.db2.gz WQEJLZRJDSKLCZ-UHFFFAOYSA-N 0 0 287.322 4.058 1 0 CIAFRN CC(C)=CCC/C(C)=C/COC(=O)c1ccc(O)cc1 ZINC000084154126 560046172 /nfs/dbraw/zinc/04/61/72/560046172.db2.gz ZMIOERHZBVVFLW-SDNWHVSQSA-N 0 0 274.360 4.242 1 0 biogenic,in-vitro CIAFRN CCCCC/C=C/C=C/CCC(=O)NCC(C)C ZINC000085644732 560067222 /nfs/dbraw/zinc/06/72/22/560067222.db2.gz ZZRUATRJSMWKIB-BNFZFUHLSA-N 0 0 251.414 4.232 1 0 biogenic,in-vitro CIAFRN C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCCC3)[C@]1(CO)CC2 ZINC000085547624 560072278 /nfs/dbraw/zinc/07/22/78/560072278.db2.gz ONDADQPLYKHMAE-KCITZHQASA-N 0 0 292.463 4.041 1 0 biogenic,in-vitro CIAFRN O=C(CC/C=C/c1ccccc1)CCc1ccc(O)cc1 ZINC000040865441 560078916 /nfs/dbraw/zinc/07/89/16/560078916.db2.gz HLXPZGZUVCDNGK-XBXARRHUSA-N 0 0 280.367 4.388 1 0 biogenic,in-vitro CIAFRN C[C@H]1[C@H](c2ccc(O)cc2)O[C@H](c2ccc(O)cc2)[C@H]1C ZINC000013485957 560217515 /nfs/dbraw/zinc/21/75/15/560217515.db2.gz PIBJADPEZQHMQS-FRVJLOGJSA-N 0 0 284.355 4.183 1 0 in-vitro CIAFRN COc1cc(O)cc2c1O[C@](C)(CCC=C(C)C)C=C2 ZINC000014592400 560222822 /nfs/dbraw/zinc/22/28/22/560222822.db2.gz LBPYYESORPCEGV-QGZVFWFLSA-N 0 0 274.360 4.312 1 0 biogenic,in-vitro CIAFRN COc1c2ccoc2nc2c3c(ccc21)O[C@@H](C)C3(C)C ZINC000014695508 560224613 /nfs/dbraw/zinc/22/46/13/560224613.db2.gz CFPPIGZGZBOIBI-VIFPVBQESA-N 0 0 283.327 4.048 1 0 biogenic,in-vitro CIAFRN O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2 ZINC000013860660 581100952 /nfs/dbraw/zinc/10/09/52/581100952.db2.gz GYSRYBPJNDBMKL-UHFFFAOYSA-N 0 0 283.758 4.381 1 0 CIAFRN O=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2cc1O ZINC000095558951 185009774 /nfs/dbraw/zinc/00/97/74/185009774.db2.gz JRSQYHINKVFACC-UHFFFAOYSA-N 0 0 299.276 4.076 1 0 CIAFRN COc1ccc([C@@H]2CNc3c(C)cc(C)c(C)c3O2)cc1 ZINC000095573488 185010151 /nfs/dbraw/zinc/01/01/51/185010151.db2.gz NKCARWASHRKMTF-INIZCTEOSA-N 0 0 283.371 4.166 1 0 CIAFRN C[C@]1(Cc2ccccc2)CC(c2ccc(Cl)cc2)=NO1 ZINC000095584168 185011870 /nfs/dbraw/zinc/01/18/70/185011870.db2.gz VQZLZKMDVOHZKK-KRWDZBQOSA-N 0 0 285.774 4.466 1 0 CIAFRN CC(C)c1cccc(C(C)C)c1OCCCCO ZINC000095589042 185012948 /nfs/dbraw/zinc/01/29/48/185012948.db2.gz VECGTGURRGVDOM-UHFFFAOYSA-N 0 0 250.382 4.085 1 0 CIAFRN COc1ccc(COC23CC4CC(CC(C4)C2)C3)cc1 ZINC000095582907 185013165 /nfs/dbraw/zinc/01/31/65/185013165.db2.gz RVLGEBOHKOYWRT-UHFFFAOYSA-N 0 0 272.388 4.181 1 0 CIAFRN Oc1ccc(-c2cocc2-c2ccc(O)cc2F)c(F)c1 ZINC000095592681 185013537 /nfs/dbraw/zinc/01/35/37/185013537.db2.gz GWZLCGQZXZLJLO-UHFFFAOYSA-N 0 0 288.249 4.303 1 0 CIAFRN Cc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1 ZINC000095592480 185014216 /nfs/dbraw/zinc/01/42/16/185014216.db2.gz VYRYKCAIZWTKHZ-UHFFFAOYSA-N 0 0 287.366 4.184 1 0 CIAFRN C/C=C/c1ccc(O[C@H](C)[C@@H](O)c2ccccc2)c(OC)c1 ZINC000095596590 185015719 /nfs/dbraw/zinc/01/57/19/185015719.db2.gz RZLIKSZEZZJKGK-PSRKKTKMSA-N 0 0 298.382 4.229 1 0 CIAFRN Fc1ccc(F)c(-c2cc(-c3ccccc3)n[nH]2)c1 ZINC000096906725 185128589 /nfs/dbraw/zinc/12/85/89/185128589.db2.gz XTGLIEQUDOGIQY-UHFFFAOYSA-N 0 0 256.255 4.022 1 0 CIAFRN CSc1ccc(N(C)c2nc(C)nc3c2C[C@@H](C)C3)cc1 ZINC000096934242 185132735 /nfs/dbraw/zinc/13/27/35/185132735.db2.gz SKBDOPVMGIUFFJ-LLVKDONJSA-N 0 0 299.443 4.010 1 0 CIAFRN CN(c1ccccc1)C1=NCc2c3ccccc3[nH]c2S1 ZINC000096938440 185133169 /nfs/dbraw/zinc/13/31/69/185133169.db2.gz PYGHWUZUTIRURF-UHFFFAOYSA-N 0 0 293.395 4.266 1 0 CIAFRN C[C@H]1CC(c2cccc(Cl)c2)=Nc2ncccc21 ZINC000100799409 185725295 /nfs/dbraw/zinc/72/52/95/185725295.db2.gz PQRBMIVBKBGFRZ-JTQLQIEISA-N 0 0 256.736 4.305 1 0 CIAFRN Clc1ccc(C2=NOCc3ccccc32)cc1Cl ZINC000103184834 185814023 /nfs/dbraw/zinc/81/40/23/185814023.db2.gz QOBKNHXVHUMQAT-UHFFFAOYSA-N 0 0 278.138 4.276 1 0 CIAFRN CCCCOCCOc1ccc(CC(C)(C)C)cc1 ZINC000103183559 185814062 /nfs/dbraw/zinc/81/40/62/185814062.db2.gz HDEKICRLUDWPAH-UHFFFAOYSA-N 0 0 264.409 4.471 1 0 CIAFRN COP(=O)(OC)[C@H](Nc1ccccc1)C1CCCCC1 ZINC000103299930 185827961 /nfs/dbraw/zinc/82/79/61/185827961.db2.gz JGZXNJWMYSJSNC-HNNXBMFYSA-N 0 0 297.335 4.491 1 0 CIAFRN CC(=O)CCCCCCCc1cc(=O)c2ccccc2n1C ZINC000095913915 290875125 /nfs/dbraw/zinc/87/51/25/290875125.db2.gz DYKNXAYNNOPVDL-UHFFFAOYSA-N 0 0 299.414 4.011 1 0 biogenic,in-vitro CIAFRN O=Cc1c(=O)c2cc(Cl)ccc2oc1Nc1ccccc1 ZINC000141117874 187909612 /nfs/dbraw/zinc/90/96/12/187909612.db2.gz BCKHKVKDVRMIRP-UHFFFAOYSA-N 0 0 299.713 4.003 1 0 CIAFRN COc1c2c(nn1-c1ccc(C)cc1)[C@]1(C)CC[C@H]2C1(C)C ZINC000143324976 187911271 /nfs/dbraw/zinc/91/12/71/187911271.db2.gz LLZZIUXEXKHAHP-KUHUBIRLSA-N 0 0 296.414 4.364 1 0 CIAFRN Fc1ccc(-c2ccc3n[nH]cc3c2)c(C(F)(F)F)c1 ZINC000169329436 188658992 /nfs/dbraw/zinc/65/89/92/188658992.db2.gz HHCCDKWJHHNZND-UHFFFAOYSA-N 0 0 280.224 4.388 1 0 CIAFRN C/C=C/C=C/c1nc2cccc(OC)c2n2cccc12 ZINC000169340781 188659593 /nfs/dbraw/zinc/65/95/93/188659593.db2.gz BOZOOHPCCIMVTG-SALQQRKASA-N 0 0 264.328 4.085 1 0 CIAFRN COc1ccc2[nH]c(-c3ccc(OC)c(OC)c3)c(C)c2c1 ZINC000169348628 188660622 /nfs/dbraw/zinc/66/06/22/188660622.db2.gz GOQIVIJOTCKICO-UHFFFAOYSA-N 0 0 297.354 4.169 1 0 CIAFRN Cc1ccc(C2=NC(=O)C(c3ccccc3)S2)cc1 ZINC000000012809 169506331 /nfs/dbraw/zinc/50/63/31/169506331.db2.gz LBVHSESCWCJRKT-UHFFFAOYSA-N 0 0 267.353 4.491 1 0 CIAFRN Cc1ccccc1NC1=NC(=O)C[C@H](c2ccccc2)S1 ZINC000001021995 169686218 /nfs/dbraw/zinc/68/62/18/169686218.db2.gz KQXPYTWTWBLOKP-OAHLLOKOSA-N 0 0 296.395 4.168 3 0 CIAFRN Cc1ccccc1-c1nc2ccccc2c(NC2CC2)n1 ZINC000004265889 169950515 /nfs/dbraw/zinc/95/05/15/169950515.db2.gz NBYOHLXUIGJCAC-UHFFFAOYSA-N 0 0 275.355 4.180 1 0 CIAFRN CCC[C@]1(C2CC2)OC(=O)Nc2ccc(Cl)cc21 ZINC000006381428 170196835 /nfs/dbraw/zinc/19/68/35/170196835.db2.gz UMFGRMGHYAXXRO-CQSZACIVSA-N 0 0 265.740 4.308 1 0 CIAFRN COc1cc2c(cc1O)[C@H](C)[C@H](c1ccc(Cl)cc1)O2 ZINC000006482008 170204770 /nfs/dbraw/zinc/20/47/70/170204770.db2.gz ZPISPGQVKRSJNK-XXFAHNHDSA-N 0 0 290.746 4.291 1 0 CIAFRN CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)/C=C/c1ccccc1)C2 ZINC000013124350 170534185 /nfs/dbraw/zinc/53/41/85/170534185.db2.gz BKLKCCUOVOUKDJ-YWDJBNJMSA-N 0 0 283.415 4.031 1 0 CIAFRN O=C1N=C(c2ccccc2)SC1CCc1ccccc1 ZINC000013822594 170599479 /nfs/dbraw/zinc/59/94/79/170599479.db2.gz JFQUDFDAPZHRJK-UHFFFAOYSA-N 0 0 281.380 4.301 1 0 CIAFRN C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 ZINC000026173986 171474717 /nfs/dbraw/zinc/47/47/17/171474717.db2.gz BFKMKTXWLSOMEF-VCNAKFCDSA-N 0 0 298.426 4.252 1 0 CIAFRN CSc1ccc(C2=C(c3ccccc3)CN(C)O2)cc1 ZINC000026739215 171498235 /nfs/dbraw/zinc/49/82/35/171498235.db2.gz UFKINCCQLHMPNJ-UHFFFAOYSA-N 0 0 283.396 4.154 1 0 CIAFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[NH2+]CC(=O)[O-] ZINC000026821915 171500252 /nfs/dbraw/zinc/50/02/52/171500252.db2.gz UBPYURVBGYKXRD-XGGJEREUSA-N 0 0 279.424 4.080 1 0 CIAFRN CC(C)n1c2ccc(Cl)cc2c(=O)nc1-c1ccccc1 ZINC000027649223 171526582 /nfs/dbraw/zinc/52/65/82/171526582.db2.gz CDZOBOQQPVZKRF-UHFFFAOYSA-N 0 0 298.773 4.298 1 0 CIAFRN Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1O[C@H]2C ZINC000028571602 171564745 /nfs/dbraw/zinc/56/47/45/171564745.db2.gz NXVCUJCNTBPNSZ-NSHDSACASA-N 0 0 270.328 4.143 1 0 in-vivo CIAFRN COC(=O)[C@@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000028814794 171575639 /nfs/dbraw/zinc/57/56/39/171575639.db2.gz RILPYESNVZTTIN-CHWSQXEVSA-N 0 0 286.293 4.152 1 0 CIAFRN Cc1ccc2oc(CSc3ccccc3)nc2c1 ZINC000028815097 171575705 /nfs/dbraw/zinc/57/57/05/171575705.db2.gz ODHDXUKWFDXDBF-UHFFFAOYSA-N 0 0 255.342 4.429 1 0 CIAFRN CC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000029205785 171589268 /nfs/dbraw/zinc/58/92/68/171589268.db2.gz VRGMONBDZJQWKY-XSYGEPLQSA-N 0 0 296.410 4.314 1 0 CIAFRN Oc1ccc2[nH]c3c(c2c1)CSc1ccccc1-3 ZINC000034801480 171868588 /nfs/dbraw/zinc/86/85/88/171868588.db2.gz BVGUKMAMOJMOFD-UHFFFAOYSA-N 0 0 253.326 4.146 1 0 in-vivo CIAFRN COC(=O)c1c2ccccc2sc1-c1ccccc1OC ZINC000036388664 172629324 /nfs/dbraw/zinc/62/93/24/172629324.db2.gz HRFJAQPXJVTSIQ-UHFFFAOYSA-N 0 0 298.363 4.364 3 0 CIAFRN CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1 ZINC000039932761 174175526 /nfs/dbraw/zinc/17/55/26/174175526.db2.gz MXAHFTJVXFIACF-SFHVURJKSA-N 0 0 292.382 4.083 1 0 CIAFRN Fc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2 ZINC000040379742 174249971 /nfs/dbraw/zinc/24/99/71/174249971.db2.gz PJRHYQKKJIKFHE-AWEZNQCLSA-N 0 0 281.334 4.192 1 0 CIAFRN Cc1ccc(C2=NCCCN=C2c2cccc(Cl)c2)cc1 ZINC000040380478 174250813 /nfs/dbraw/zinc/25/08/13/174250813.db2.gz WTOGRDMCRFMSEX-UHFFFAOYSA-N 0 0 296.801 4.331 1 0 CIAFRN c1ccc(/N=c2\ssnc2-c2ccccc2)cc1 ZINC000040393691 174252786 /nfs/dbraw/zinc/25/27/86/174252786.db2.gz OSWCRUOUGGRANK-PFONDFGASA-N 0 0 270.382 4.104 1 0 CIAFRN C[C@H]1NC(=S)c2[nH]c3ccccc3c2-c2ccccc21 ZINC000040423053 174258434 /nfs/dbraw/zinc/25/84/34/174258434.db2.gz KEGVKVAHGWCNNN-SNVBAGLBSA-N 0 0 278.380 4.175 1 0 CIAFRN Clc1ccc(Sc2ccnc(-c3cccnc3)n2)cc1 ZINC000040564978 174336691 /nfs/dbraw/zinc/33/66/91/174336691.db2.gz PQMSEAQCSMJNQF-UHFFFAOYSA-N 0 0 299.786 4.343 1 0 CIAFRN COc1ccc(/C=C/c2cccc(F)c2)cc1OC ZINC000040835623 174418260 /nfs/dbraw/zinc/41/82/60/174418260.db2.gz UJIRQJMAFCLRDU-VOTSOKGWSA-N 0 0 258.292 4.013 1 0 CIAFRN CN(C)c1ccc2nc(-c3ccc(F)cc3)sc2c1 ZINC000045245221 175336473 /nfs/dbraw/zinc/33/64/73/175336473.db2.gz IEZDEOYLTJBRHY-UHFFFAOYSA-N 0 0 272.348 4.168 1 0 CIAFRN CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 ZINC000045284499 175353285 /nfs/dbraw/zinc/35/32/85/175353285.db2.gz RIZKGLUNPDBCNN-UHFFFAOYSA-N 0 0 294.379 4.051 1 0 CIAFRN CCC[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045286499 175353358 /nfs/dbraw/zinc/35/33/58/175353358.db2.gz HSQPVXYXQYREJB-HNNXBMFYSA-N 0 0 256.345 4.224 1 0 CIAFRN CCOC(=O)c1cc(/C=C/c2cccc3ccccc23)on1 ZINC000045289686 175354096 /nfs/dbraw/zinc/35/40/96/175354096.db2.gz GMLBQMYNXPSWGA-ZHACJKMWSA-N 0 0 293.322 4.175 1 0 CIAFRN COc1ccc2[nH]cc(-c3ccccc3C(C)=O)c2c1 ZINC000045290241 175354178 /nfs/dbraw/zinc/35/41/78/175354178.db2.gz IDGGDCGWTXKFAI-UHFFFAOYSA-N 0 0 265.312 4.046 1 0 CIAFRN Cc1cccc(Nc2nc(-c3ccncc3)c(C=O)s2)c1 ZINC000045288776 175354209 /nfs/dbraw/zinc/35/42/09/175354209.db2.gz FWXCZMPCRYUOKD-UHFFFAOYSA-N 0 0 295.367 4.070 1 0 CIAFRN Clc1ccc(Cn2cncc2-c2ccccc2)cc1 ZINC000045355709 175362130 /nfs/dbraw/zinc/36/21/30/175362130.db2.gz ILEPDNSLDAJTII-UHFFFAOYSA-N 0 0 268.747 4.252 1 0 in-vivo CIAFRN CCC[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1 ZINC000045353629 175362173 /nfs/dbraw/zinc/36/21/73/175362173.db2.gz ZKTXSWDFTACCCW-LBPRGKRZSA-N 0 0 294.807 4.319 1 0 CIAFRN Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000045375152 175365704 /nfs/dbraw/zinc/36/57/04/175365704.db2.gz UOYDCILPIGSOCH-YTOTVDJJSA-N 0 0 298.430 4.264 1 0 CIAFRN C[C@@H]1CC[C@H](C)N1c1ccc(-c2cc3ccccc3o2)nn1 ZINC000045384429 175371029 /nfs/dbraw/zinc/37/10/29/175371029.db2.gz ZBEYQVWELCVVLY-BETUJISGSA-N 0 0 293.370 4.267 1 0 CIAFRN C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(NC=O)cc3[C@H]1CC2 ZINC000045390117 175374978 /nfs/dbraw/zinc/37/49/78/175374978.db2.gz DYFCAFGQZNSPOB-MVWRLGRASA-N 0 0 299.414 4.207 1 0 CIAFRN c1cc2c([nH]1)c(Cc1ccccc1)nc1ccccc21 ZINC000071297081 176112133 /nfs/dbraw/zinc/11/21/33/176112133.db2.gz PWTJJPSHOLKBPE-UHFFFAOYSA-N 0 0 258.324 4.307 1 0 CIAFRN COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(C)C ZINC000071317263 176122035 /nfs/dbraw/zinc/12/20/35/176122035.db2.gz HJDUAZMGZKMXGR-UHFFFAOYSA-N 0 0 295.791 4.374 1 0 CIAFRN COc1ccccc1Nc1cc(=O)oc(-c2ccccc2)c1 ZINC000071317009 176122131 /nfs/dbraw/zinc/12/21/31/176122131.db2.gz LCSRYUPBSAJNTG-UHFFFAOYSA-N 0 0 293.322 4.059 1 0 CIAFRN COc1ccc(-c2cc(O)cc(-c3ccccc3)c2O)cc1 ZINC000071319300 176122292 /nfs/dbraw/zinc/12/22/92/176122292.db2.gz MEXMXUGSZIRNGZ-UHFFFAOYSA-N 0 0 292.334 4.440 1 0 CIAFRN O=C1c2ccccc2CC[C@@H]1C1=Cc2ccccc2CC1 ZINC000071418574 176160453 /nfs/dbraw/zinc/16/04/53/176160453.db2.gz CCHGZPPHFJLUSO-LJQANCHMSA-N 0 0 274.363 4.462 1 0 CIAFRN Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1 ZINC000072139581 176322696 /nfs/dbraw/zinc/32/26/96/176322696.db2.gz GAOVNGDAHZXQAN-ZHACJKMWSA-N 0 0 262.312 4.215 1 0 CIAFRN CCOc1cccc(-c2nc(CNc3ccccc3)co2)c1 ZINC000072181814 176335079 /nfs/dbraw/zinc/33/50/79/176335079.db2.gz BZSWTGULJWAXFL-UHFFFAOYSA-N 0 0 294.354 4.352 1 0 CIAFRN Cc1cccc(-c2nc(Cn3ccnc3C(C)C)co2)c1 ZINC000072186528 176335887 /nfs/dbraw/zinc/33/58/87/176335887.db2.gz SLXFRVDQQGWDCH-UHFFFAOYSA-N 0 0 281.359 4.018 1 0 CIAFRN CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1 ZINC000053243674 519638403 /nfs/dbraw/zinc/63/84/03/519638403.db2.gz GKFNUTZJSAHPAE-LJQANCHMSA-N 0 0 292.382 4.001 1 0 CIAFRN CCCCn1c2ccccc2c2cc(C(=O)OC)nc(C)c21 ZINC000058519491 521375076 /nfs/dbraw/zinc/37/50/76/521375076.db2.gz QYEXSBBRFGRTHT-UHFFFAOYSA-N 0 0 296.370 4.085 1 0 CIAFRN COc1cc2cnc(-c3ccccc3F)cc2cc1OC ZINC000061968992 523060782 /nfs/dbraw/zinc/06/07/82/523060782.db2.gz BXRAHHNWKXQQEC-UHFFFAOYSA-N 0 0 283.302 4.058 3 0 CIAFRN CCc1ccc2c(c1)NC(=O)[C@@]2(C)Cc1ccccc1Cl ZINC000061908547 524059144 /nfs/dbraw/zinc/05/91/44/524059144.db2.gz ZZIPJQLDXMJDIG-SFHVURJKSA-N 0 0 299.801 4.355 3 0 CIAFRN Cc1ccc(-c2c[nH]c([C@H](O)c3cccc(C)c3C)n2)cc1 ZINC000061895320 525712813 /nfs/dbraw/zinc/71/28/13/525712813.db2.gz RKWHPOQJFULAQG-GOSISDBHSA-N 0 0 292.382 4.084 3 0 CIAFRN c1cc(-c2ccc(Cc3ccncc3)cc2)cs1 ZINC000058581401 526413234 /nfs/dbraw/zinc/41/32/34/526413234.db2.gz JZVKRZVTIHAZFG-UHFFFAOYSA-N 0 0 251.354 4.401 1 0 in-vivo CIAFRN CC(=O)O[C@@H]1C2=C(C)CC[C@]23[C@H](C)CC[C@H]1C3(C)C ZINC000095914218 560055948 /nfs/dbraw/zinc/05/59/48/560055948.db2.gz JQFQGVTYFRYCHV-ZAUVIXRXSA-N 0 0 262.393 4.101 1 0 biogenic,in-vitro CIAFRN CC1=C2C[C@]3(CN4CC4)CC[C@@H](C)[C@@]2(CC1)C3(C)C ZINC000085548312 560072087 /nfs/dbraw/zinc/07/20/87/560072087.db2.gz UNGWAEPFVOUKFS-FHLIZLRMSA-N 0 0 259.437 4.245 1 0 biogenic,in-vitro CIAFRN CO[C@@H](C)c1c(O)c(C)cc2c1-c1ccc(O)c(C)c1CC2 ZINC000013459557 560216856 /nfs/dbraw/zinc/21/68/56/560216856.db2.gz QJSIPUGXYKUMHM-LBPRGKRZSA-N 0 0 298.382 4.188 1 0 biogenic,in-vitro CIAFRN CO[C@H](C)c1c(O)c(C)cc2c1-c1ccc(O)c(C)c1CC2 ZINC000013459554 560216918 /nfs/dbraw/zinc/21/69/18/560216918.db2.gz QJSIPUGXYKUMHM-GFCCVEGCSA-N 0 0 298.382 4.188 1 0 biogenic,in-vitro CIAFRN COc1cc(-c2ccc(O)cc2)cc2c1CCC(C)(C)O2 ZINC000013462391 560217120 /nfs/dbraw/zinc/21/71/20/560217120.db2.gz KVVMGMZBPAXQME-UHFFFAOYSA-N 0 0 284.355 4.171 1 0 biogenic,in-vitro CIAFRN CC1=C(C)[C@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 ZINC000013485961 560217465 /nfs/dbraw/zinc/21/74/65/560217465.db2.gz QLSUUELDMMCCEI-HDICACEKSA-N 0 0 282.339 4.247 1 0 biogenic,in-vitro CIAFRN Cc1csc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)n1 ZINC000040845610 581091275 /nfs/dbraw/zinc/09/12/75/581091275.db2.gz IUVDZGOUQXJDQC-UHFFFAOYSA-N 0 0 296.399 4.269 1 0 CIAFRN CC(=O)O[C@]12CCC[C@](C)(C1)CC[C@H]1[C@@H]2CC1(C)C ZINC000001850335 574411537 /nfs/dbraw/zinc/41/15/37/574411537.db2.gz SJDDHMSVZMBJPH-NXNVCVFFSA-N 0 0 264.409 4.325 1 0 endogenous,in-man CIAFRN CC1(C)[C@H]2C[C@@H]1[C@@H](Cc1cccc3ccc(=O)oc31)CC2 ZINC000095555521 185008139 /nfs/dbraw/zinc/00/81/39/185008139.db2.gz MXLKAIPAYMXZKV-FVQBIDKESA-N 0 0 282.383 4.408 1 0 CIAFRN CC(C)N1c2ccccc2S[C@@H](c2ccco2)CC1=O ZINC000095560663 185008842 /nfs/dbraw/zinc/00/88/42/185008842.db2.gz YFQTWGCBQFKDJB-OAHLLOKOSA-N 0 0 287.384 4.258 1 0 CIAFRN CCN1c2ccccc2S[C@H](c2cccs2)CC1=O ZINC000095559903 185008982 /nfs/dbraw/zinc/00/89/82/185008982.db2.gz HJIRLVSVEGOTEZ-AWEZNQCLSA-N 0 0 289.425 4.338 1 0 CIAFRN 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COc1ccc(C=Cc2cc(-c3ccccc3)n[nH]2)cc1 ZINC000096915978 185128979 /nfs/dbraw/zinc/12/89/79/185128979.db2.gz ZNHVDSQQBQIILR-JXMROGBWSA-N 0 0 276.339 4.256 1 0 CIAFRN C=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000096926866 185130614 /nfs/dbraw/zinc/13/06/14/185130614.db2.gz FOCYZIXAZWHKST-UHFFFAOYSA-N 0 0 280.352 4.088 1 0 CIAFRN COc1cccc(Oc2ccnc3ccsc32)c1 ZINC000096937301 185132826 /nfs/dbraw/zinc/13/28/26/185132826.db2.gz HFUWHCUZCRYFCH-UHFFFAOYSA-N 0 0 257.314 4.097 1 0 CIAFRN COc1ccc2c(c1)CCC[C@@H]2c1cc(OC)cc(OC)c1 ZINC000084633440 178907261 /nfs/dbraw/zinc/90/72/61/178907261.db2.gz SDTDMUYOUWAXJA-GOSISDBHSA-N 0 0 298.382 4.181 1 0 CIAFRN Cc1ccc2c(c1CCC(C)C)CCC[C@@]2(C)CO ZINC000084670815 178912172 /nfs/dbraw/zinc/91/21/72/178912172.db2.gz DKAXYJLPBDVEHE-SFHVURJKSA-N 0 0 260.421 4.170 1 0 CIAFRN C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)OC)co1 ZINC000103283679 185825388 /nfs/dbraw/zinc/82/53/88/185825388.db2.gz SOGGMEVKELOHJA-KOPDLMNGSA-N 0 0 260.333 4.382 1 0 CIAFRN 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COc1cc2c(cc1O)C=C[C@@](C)(CCC=C(C)C)O2 ZINC000003788563 169912811 /nfs/dbraw/zinc/91/28/11/169912811.db2.gz NBMKVODYFGDQKZ-QGZVFWFLSA-N 0 0 274.360 4.312 1 0 CIAFRN C[C@H]1C(=O)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 ZINC000003995586 169927663 /nfs/dbraw/zinc/92/76/63/169927663.db2.gz DSMFLVXZGAJXNY-DOPJRALCSA-N 0 0 266.340 4.095 2 0 CIAFRN Cc1ccccc1-c1cncnc1NCc1cccs1 ZINC000004266076 169950798 /nfs/dbraw/zinc/95/07/98/169950798.db2.gz ULZJYAKLCFRUQN-UHFFFAOYSA-N 0 0 281.384 4.126 1 0 CIAFRN C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1 ZINC000005596707 170117855 /nfs/dbraw/zinc/11/78/55/170117855.db2.gz NDHWGFRYHPLFFF-DCIPZJNNSA-N 0 0 285.350 4.212 1 0 CIAFRN Cc1cc(C)c(N[S@](=O)c2cccc(Cl)c2)c(C)c1 ZINC000005846697 170146794 /nfs/dbraw/zinc/14/67/94/170146794.db2.gz LWWCNQDZVSVWRO-IBGZPJMESA-N 0 0 293.819 4.400 1 0 CIAFRN CCCCSC1=N/C(=C\c2ccco2)C(Cl)=N1 ZINC000006010009 170168399 /nfs/dbraw/zinc/16/83/99/170168399.db2.gz WYDVYCQDNYOJNG-NTMALXAHSA-N 0 0 268.769 4.161 1 0 CIAFRN 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CC(=O)O[C@H](CC(C)C)C[C@H](C)c1ccc(C)cc1O ZINC000013377526 170547284 /nfs/dbraw/zinc/54/72/84/170547284.db2.gz LOSQGHYFSDCVBK-DZGCQCFKSA-N 0 0 278.392 4.172 1 0 CIAFRN Cc1cc[nH]c2nc(-c3csc4ccccc34)cc(=O)c1-2 ZINC000013557540 170562321 /nfs/dbraw/zinc/56/23/21/170562321.db2.gz ULKRWCRZHRHCHT-UHFFFAOYSA-N 0 0 292.363 4.113 1 0 CIAFRN CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1 ZINC000013613030 170569531 /nfs/dbraw/zinc/56/95/31/170569531.db2.gz YBBSHUFNOQZMBG-UHFFFAOYSA-N 0 0 297.398 4.185 1 0 CIAFRN CC1(C)[C@@H]2C[C@H](SCc3ccccc3)[C@](C)(O)C[C@@H]21 ZINC000017220782 170730331 /nfs/dbraw/zinc/73/03/31/170730331.db2.gz NEDQAGMACUPKPI-WBTNSWJXSA-N 0 0 276.445 4.105 1 0 CIAFRN CC(C)(C)c1cc(-c2cocn2)cc2c1OCC2(C)C ZINC000027107601 171508272 /nfs/dbraw/zinc/50/82/72/171508272.db2.gz KEXRWXIWAHFWKL-UHFFFAOYSA-N 0 0 271.360 4.309 1 0 CIAFRN Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1O[C@@H]2C ZINC000028571603 171564600 /nfs/dbraw/zinc/56/46/00/171564600.db2.gz NXVCUJCNTBPNSZ-LLVKDONJSA-N 0 0 270.328 4.143 1 0 in-vivo CIAFRN CC[C@H]1Oc2c(C)c(O)ccc2-c2c(C)cc(O)cc21 ZINC000028571840 171564685 /nfs/dbraw/zinc/56/46/85/171564685.db2.gz FINZGIOHTZUMEJ-OAHLLOKOSA-N 0 0 270.328 4.225 1 0 CIAFRN C[C@@H]1Cc2ccc(O)cc2[C@H](c2ccc(O)cc2)[C@H]1C ZINC000029056097 171584835 /nfs/dbraw/zinc/58/48/35/171584835.db2.gz SFHVHQMPRGEUDC-SOZUMNATSA-N 0 0 268.356 4.058 1 0 biogenic,in-vitro CIAFRN Clc1cccc(Sc2ccnc(-c3ccccn3)n2)c1 ZINC000038156554 174134376 /nfs/dbraw/zinc/13/43/76/174134376.db2.gz UISOVRMNRPVABO-UHFFFAOYSA-N 0 0 299.786 4.343 1 0 in-vivo CIAFRN CCc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)O2)cc1 ZINC000040379024 174249725 /nfs/dbraw/zinc/24/97/25/174249725.db2.gz KSSJHPFWBMMZBQ-MRXNPFEDSA-N 0 0 287.746 4.310 1 0 CIAFRN Nc1c2ccccc2sc1C(=O)c1ccc(Cl)cc1 ZINC000040393456 174252478 /nfs/dbraw/zinc/25/24/78/174252478.db2.gz SOYRXCGRSSKEAM-UHFFFAOYSA-N 0 0 287.771 4.368 1 0 CIAFRN COC(=O)c1c(C)coc1-c1ccc2ccccc2c1OC ZINC000040395007 174252542 /nfs/dbraw/zinc/25/25/42/174252542.db2.gz LVPKKGRLMSKZSA-UHFFFAOYSA-N 0 0 296.322 4.203 1 0 CIAFRN c1ccc(CCC2=NO[C@@H](Cc3ccccc3)C2)cc1 ZINC000040423788 174258411 /nfs/dbraw/zinc/25/84/11/174258411.db2.gz DOUMEAYBUUAECN-SFHVURJKSA-N 0 0 265.356 4.007 1 0 CIAFRN CC(C)c1ccc2c(c1)CC[C@H]1C(=O)CCC[C@]21C ZINC000040465371 174274477 /nfs/dbraw/zinc/27/44/77/174274477.db2.gz LCZKGHKBAIODEM-FUHWJXTLSA-N 0 0 256.389 4.383 1 0 CIAFRN CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](CO)CCC[C@]21C ZINC000040465121 174274595 /nfs/dbraw/zinc/27/45/95/174274595.db2.gz ABKJPPSWAXEVGC-NZSAHSFTSA-N 0 0 272.432 4.423 1 0 CIAFRN CCCN1Cc2ccccc2-c2c3ccccc3[nH]c2C1=O ZINC000043067456 174961755 /nfs/dbraw/zinc/96/17/55/174961755.db2.gz HLOSPLNZOSFCFZ-UHFFFAOYSA-N 0 0 290.366 4.201 1 0 CIAFRN Cc1[nH]c(C)c(-c2cc3ccccc3o2)c(=O)c1Cl ZINC000045186593 175326495 /nfs/dbraw/zinc/32/64/95/175326495.db2.gz HUCXLHTWGSADJZ-UHFFFAOYSA-N 0 0 273.719 4.058 1 0 CIAFRN CC1=Cc2[nH]c(=S)nc(C)c2[C@@H](c2ccccc2)C1 ZINC000045285051 175353492 /nfs/dbraw/zinc/35/34/92/175353492.db2.gz KSPGDMFSRFVIPE-CYBMUJFWSA-N 0 0 268.385 4.387 1 0 CIAFRN CC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2C1=O ZINC000045300918 175354961 /nfs/dbraw/zinc/35/49/61/175354961.db2.gz LHVMLJCEVMVSAW-FQEVSTJZSA-N 0 0 274.363 4.462 1 0 CIAFRN Cc1ccc2c(c1)CN(CCC1CCCCC1)C(=S)N2 ZINC000045370181 175363752 /nfs/dbraw/zinc/36/37/52/175363752.db2.gz SXTJIECCPGFZFS-UHFFFAOYSA-N 0 0 288.460 4.478 1 0 CIAFRN Oc1c(Cc2ccccc2Cl)ccc2cccnc21 ZINC000045394299 175376311 /nfs/dbraw/zinc/37/63/11/175376311.db2.gz OZUGWWQUBUEQOD-UHFFFAOYSA-N 0 0 269.731 4.185 1 0 CIAFRN O=Cc1cn(Cc2cccc(Cl)c2)c2ccc(F)cc12 ZINC000071317929 176122081 /nfs/dbraw/zinc/12/20/81/176122081.db2.gz YSYBUHQACCASQG-UHFFFAOYSA-N 0 0 287.721 4.295 1 0 CIAFRN O=C(Nc1cccc(F)c1)Nc1cccc2ccc(O)cc21 ZINC000071340523 176130376 /nfs/dbraw/zinc/13/03/76/176130376.db2.gz GZFMFMWSIJNSNG-UHFFFAOYSA-N 0 0 296.301 4.329 1 0 CIAFRN Cc1cccc(NC(=O)Nc2cccc3ccc(O)cc32)c1 ZINC000071340367 176130442 /nfs/dbraw/zinc/13/04/42/176130442.db2.gz JCBUZWRPLCATEB-UHFFFAOYSA-N 0 0 292.338 4.498 1 0 CIAFRN CCCCCCNc1nc(-c2ccc(F)cc2)c[nH]1 ZINC000072111472 176317754 /nfs/dbraw/zinc/31/77/54/176317754.db2.gz HNBLLEIHMPPYGX-UHFFFAOYSA-N 0 0 261.344 4.208 1 0 CIAFRN CC(C)=CCc1c2c(cc(C=O)c1O)c1ccccc1n2C ZINC000072113737 176318054 /nfs/dbraw/zinc/31/80/54/176318054.db2.gz HUOOGLOSOSLEPY-UHFFFAOYSA-N 0 0 293.366 4.358 1 0 CIAFRN Clc1ccc(-c2c[nH]c(NC3CCCCC3)n2)cc1 ZINC000072113327 176318153 /nfs/dbraw/zinc/31/81/53/176318153.db2.gz FRRZVYWMLPJADA-UHFFFAOYSA-N 0 0 275.783 4.475 1 0 CIAFRN O=C(CCc1ccccc1)n1c2ccccc2oc1=S ZINC000072114756 176318208 /nfs/dbraw/zinc/31/82/08/176318208.db2.gz HPSACBAWQPSJCV-UHFFFAOYSA-N 0 0 283.352 4.237 1 0 CIAFRN Cc1cccc(NC(=O)/C=C/C=C/c2ccccc2)c1 ZINC000072116625 176318712 /nfs/dbraw/zinc/31/87/12/176318712.db2.gz UPCJINNFXRDYFH-LRPJOWSMSA-N 0 0 263.340 4.203 1 0 CIAFRN CC(C)=CCC/C(C)=C/[C@H]1ON=C(c2ccco2)O1 ZINC000072116567 176318781 /nfs/dbraw/zinc/31/87/81/176318781.db2.gz HQCSKLJPGBMBJU-IEZBTEQYSA-N 0 0 261.321 4.007 1 0 CIAFRN Cc1ccc2nc(-c3ccco3)c(CC(C)(C)C)n2c1 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ZINC000066114303 520253324 /nfs/dbraw/zinc/25/33/24/520253324.db2.gz FKVAMCZERBVNQE-UHFFFAOYSA-N 0 0 293.322 4.023 1 0 CIAFRN C[C@]1(c2ccccc2)CC(CCCc2ccc(O)cc2)=NO1 ZINC000049112522 525320936 /nfs/dbraw/zinc/32/09/36/525320936.db2.gz WZTXNIJHYIKIEF-LJQANCHMSA-N 0 0 295.382 4.407 1 0 CIAFRN Oc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1 ZINC000049785159 526351965 /nfs/dbraw/zinc/35/19/65/526351965.db2.gz JGPHUSPVLXVWPA-UHFFFAOYSA-N 0 0 286.331 4.398 1 0 CIAFRN O=C([C@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)F ZINC000049126040 526519937 /nfs/dbraw/zinc/51/99/37/526519937.db2.gz NOYVSSPMDRUWCC-SNVBAGLBSA-N 0 0 298.226 4.114 1 0 in-vivo CIAFRN O=C(c1ccco1)N1CC[C@H]2C[C@@H]1c1c2cccc1Cl ZINC000061924121 526831722 /nfs/dbraw/zinc/83/17/22/526831722.db2.gz PGEAULDVHCROPG-GXFFZTMASA-N 0 0 287.746 4.008 1 0 CIAFRN Clc1ccc2c(c1)C(c1ccccc1)=Nc1c[nH]nc1N2 ZINC000064549284 526964881 /nfs/dbraw/zinc/96/48/81/526964881.db2.gz CEAXVTLPJBOZPX-UHFFFAOYSA-N 0 0 294.745 4.289 1 0 CIAFRN O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cccccc1-2 ZINC000064539878 527088590 /nfs/dbraw/zinc/08/85/90/527088590.db2.gz GTINQHKPVMOROA-YVLHZVERSA-N 0 0 289.309 4.423 1 0 CIAFRN CC(C)=CCCOc1c2ccoc2cc2oc(=O)ccc21 ZINC000059588046 560082456 /nfs/dbraw/zinc/08/24/56/560082456.db2.gz VPKXKSQUKJKWGE-UHFFFAOYSA-N 0 0 284.311 4.274 1 0 biogenic,in-vitro CIAFRN CC[C@H]1c2ccc(O)cc2[C@H](C)[C@@H]1c1ccc(O)cc1 ZINC000004655380 560199601 /nfs/dbraw/zinc/19/96/01/560199601.db2.gz UVOBXMBJOYYZST-GEWABHDNSA-N 0 0 268.356 4.492 1 0 in-vitro CIAFRN CC(C)=CCc1cc(CCc2cc(O)cc(O)c2)ccc1O ZINC000013340783 560214723 /nfs/dbraw/zinc/21/47/23/560214723.db2.gz MOQQOXAPDNATKL-UHFFFAOYSA-N 0 0 298.382 4.097 1 0 biogenic,in-vitro CIAFRN COc1cc(-c2ccc(O)cc2)cc(O)c1CC=C(C)C ZINC000014819137 560226658 /nfs/dbraw/zinc/22/66/58/560226658.db2.gz HOJRPRKZNLBIEQ-UHFFFAOYSA-N 0 0 284.355 4.282 1 0 biogenic,in-vitro CIAFRN COc1c(C)c(=O)cc2oc(-c3ccccc3)ccc1-2 ZINC000014984489 560228059 /nfs/dbraw/zinc/22/80/59/560228059.db2.gz UCZJPQIEFFTIEV-UHFFFAOYSA-O 0 0 267.304 4.404 1 0 biogenic,in-vitro CIAFRN C[C@H]1C(=O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 ZINC000013146932 567865372 /nfs/dbraw/zinc/86/53/72/567865372.db2.gz DZCQBSKDIIAQHT-YJLNNSPDSA-N 0 0 279.383 4.010 1 0 CIAFRN CC(=O)O[C@]12CCC[C@](C)(C1)CC[C@H]1[C@H]2CC1(C)C ZINC000256600544 571858865 /nfs/dbraw/zinc/85/88/65/571858865.db2.gz SJDDHMSVZMBJPH-HDEZJCGLSA-N 0 0 264.409 4.325 1 0 endogenous,in-man CIAFRN O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12 ZINC000082152938 177924586 /nfs/dbraw/zinc/92/45/86/177924586.db2.gz MJXARBMPJZTTEJ-UHFFFAOYSA-N 0 0 286.714 4.025 1 0 CIAFRN CCn1c2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000082154725 177924683 /nfs/dbraw/zinc/92/46/83/177924683.db2.gz WEVYZTWHAHADDR-UHFFFAOYSA-N 0 0 283.080 4.382 1 0 CIAFRN C[C@H]1[C@H](C(C)(C)O)CC[C@@]1(C)/C=C/c1ccc(O)cc1 ZINC000082153079 177925020 /nfs/dbraw/zinc/92/50/20/177925020.db2.gz LCKVCMDFSAGHIF-ZVFPPVFLSA-N 0 0 274.404 4.229 1 0 CIAFRN C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)C)cc21 ZINC000095555289 185008149 /nfs/dbraw/zinc/00/81/49/185008149.db2.gz RUOLLTVTQPJIRV-UHFFFAOYSA-N 0 0 277.367 4.462 1 0 CIAFRN COc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1 ZINC000095557198 185009290 /nfs/dbraw/zinc/00/92/90/185009290.db2.gz VTQYYPCKVJKBGJ-UHFFFAOYSA-N 0 0 291.306 4.362 1 0 CIAFRN Fc1ccc([C@@H](c2c[nH]c3ccccc32)n2cccn2)cc1 ZINC000095557932 185009672 /nfs/dbraw/zinc/00/96/72/185009672.db2.gz LYAXEAULKHZBHM-SFHVURJKSA-N 0 0 291.329 4.141 1 0 CIAFRN CSc1nc2[nH]cc(C)c2c(-c2ccc(C)cc2C)n1 ZINC000095572038 185010198 /nfs/dbraw/zinc/01/01/98/185010198.db2.gz SGXHNHKCXZJMNF-UHFFFAOYSA-N 0 0 283.400 4.272 1 0 CIAFRN Nc1ccc(-c2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000095577196 185011423 /nfs/dbraw/zinc/01/14/23/185011423.db2.gz DTKCLBWZDLVIOY-UHFFFAOYSA-N 0 0 285.350 4.251 1 0 CIAFRN COc1ccc2c(c1)oc1c2ncnc1Nc1ccccc1 ZINC000095595714 185015230 /nfs/dbraw/zinc/01/52/30/185015230.db2.gz JLQHQWRZKXQISY-UHFFFAOYSA-N 0 0 291.310 4.128 1 0 CIAFRN Clc1ccc(C2=NO[C@@H](CCc3ccccc3)C2)cc1 ZINC000095584216 185012690 /nfs/dbraw/zinc/01/26/90/185012690.db2.gz AQQRVFBEZJLZEI-INIZCTEOSA-N 0 0 285.774 4.466 1 0 CIAFRN Cc1cc2[nH]c(C(=O)NCC3CCCCC3)cc2c(C)c1 ZINC000095603993 185015695 /nfs/dbraw/zinc/01/56/95/185015695.db2.gz KLXIQTNTIXYSJA-UHFFFAOYSA-N 0 0 284.403 4.095 1 0 CIAFRN O=C(CCc1ccccc1-c1ccccc1)C(F)(F)F ZINC000096915426 185129266 /nfs/dbraw/zinc/12/92/66/185129266.db2.gz VHYJEXIHAZVGSR-UHFFFAOYSA-N 0 0 278.273 4.418 1 0 CIAFRN Nc1nc2ccccc2c2cc(Cc3ccccc3)oc21 ZINC000096914093 185129307 /nfs/dbraw/zinc/12/93/07/185129307.db2.gz DXDSPOSDCBIJLX-UHFFFAOYSA-N 0 0 274.323 4.154 1 0 CIAFRN Nc1nc2ccccc2c2cc(CC3CCCC3)oc21 ZINC000096914090 185129322 /nfs/dbraw/zinc/12/93/22/185129322.db2.gz YNEBZSQWYZQJFJ-UHFFFAOYSA-N 0 0 266.344 4.296 1 0 CIAFRN COc1ccc(Cl)cc1[C@H]1CC(=O)c2ccccc2O1 ZINC000096923898 185130999 /nfs/dbraw/zinc/13/09/99/185130999.db2.gz HWBUBLRRLXITIU-MRXNPFEDSA-N 0 0 288.730 4.055 1 0 CIAFRN CN1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000096921805 185131208 /nfs/dbraw/zinc/13/12/08/185131208.db2.gz UXWCSYDHVPYZGQ-INIZCTEOSA-N 0 0 270.763 4.121 1 0 CIAFRN COc1ccccc1Oc1ccnc2ccsc21 ZINC000096937300 185133038 /nfs/dbraw/zinc/13/30/38/185133038.db2.gz VNPAJRIGTNQSFX-UHFFFAOYSA-N 0 0 257.314 4.097 1 0 CIAFRN COc1ccc(/C=C/c2cc(OC)c(F)c(OC)c2)cc1 ZINC000084708639 178917754 /nfs/dbraw/zinc/91/77/54/178917754.db2.gz BIPHLRRRXNLVAP-SNAWJCMRSA-N 0 0 288.318 4.022 1 0 CIAFRN O=C1CCN(Cc2ccccc2)c2cc3ccccc3cc21 ZINC000095665664 136517507 /nfs/dbraw/zinc/51/75/07/136517507.db2.gz RQZSFTZPOZXXRM-UHFFFAOYSA-N 0 0 287.362 4.433 1 0 CIAFRN O=c1oc2ccc(Cl)cc2c2c1Nc1ccccc1N2 ZINC000100363206 185713096 /nfs/dbraw/zinc/71/30/96/185713096.db2.gz SEECWYITQNRJAE-UHFFFAOYSA-N 0 0 284.702 4.247 1 0 CIAFRN CN(C)c1ccc2nc(-c3ccc([18F])cc3)sc2c1 ZINC000101901959 185762804 /nfs/dbraw/zinc/76/28/04/185762804.db2.gz IEZDEOYLTJBRHY-GKTGUEEDSA-N 0 0 271.351 4.168 1 0 CIAFRN O=C1OC(=C2CCCCC2)C(=O)N1c1ccc(Cl)cc1 ZINC000103289796 185825696 /nfs/dbraw/zinc/82/56/96/185825696.db2.gz JYUUQGYGAIESRC-UHFFFAOYSA-N 0 0 291.734 4.041 1 0 CIAFRN Nc1sc2ccccc2c1C(=O)c1ccc(Cl)cc1 ZINC000103289364 185826726 /nfs/dbraw/zinc/82/67/26/185826726.db2.gz ZNMFSNHCDLCVNH-UHFFFAOYSA-N 0 0 287.771 4.368 1 0 CIAFRN C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]21 ZINC000195442065 130743981 /nfs/dbraw/zinc/74/39/81/130743981.db2.gz BFKMKTXWLSOMEF-KZXACLCXSA-N 0 0 298.426 4.252 1 0 CIAFRN c1c2ccccc2n2c1-c1[nH]c3ccccc3c1CC2 ZINC000001638138 169731081 /nfs/dbraw/zinc/73/10/81/169731081.db2.gz QXRZHESFCPDBIE-UHFFFAOYSA-N 0 0 258.324 4.346 1 0 CIAFRN Clc1cccc2c1N1Cc3cccc(Cl)c3N(C2)C1 ZINC000034551375 134777736 /nfs/dbraw/zinc/77/77/36/134777736.db2.gz AGJKBCBVZHLNFX-UHFFFAOYSA-N 0 0 291.181 4.291 1 0 CIAFRN Clc1cc2ncn([C@@H]3CCCCO3)c2cc1Cl ZINC000005542682 170111298 /nfs/dbraw/zinc/11/12/98/170111298.db2.gz NBNXGPHMUZHVMW-LBPRGKRZSA-N 0 0 271.147 4.042 1 0 CIAFRN Clc1ccc(C2=NO[C@@H](C3CCCCC3)C2)cc1 ZINC000005808532 170142118 /nfs/dbraw/zinc/14/21/18/170142118.db2.gz FHRULMOUJPPDEJ-OAHLLOKOSA-N 0 0 263.768 4.413 1 0 CIAFRN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2SCc1ccccc1 ZINC000005963895 170163240 /nfs/dbraw/zinc/16/32/40/170163240.db2.gz SGGXLJWXVZGWJG-ANQUJSFKSA-N 0 0 276.445 4.105 1 0 CIAFRN c1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1 ZINC000006025712 170169739 /nfs/dbraw/zinc/16/97/39/170169739.db2.gz DVAXVUYGVGRJNV-UHFFFAOYSA-N 0 0 292.386 4.141 1 0 CIAFRN C[C@@H]1[C@H](C)[C@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 ZINC000006488782 170205325 /nfs/dbraw/zinc/20/53/25/170205325.db2.gz PIBJADPEZQHMQS-KZBLUPIWSA-N 0 0 284.355 4.183 1 0 CIAFRN CCn1cc(CCCC(=O)NC2CCCC2)c2ccccc21 ZINC000006782743 170243081 /nfs/dbraw/zinc/24/30/81/170243081.db2.gz KVPYKNSRBSBDDU-UHFFFAOYSA-N 0 0 298.430 4.043 1 0 CIAFRN Cn1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 ZINC000013559819 170562761 /nfs/dbraw/zinc/56/27/61/170562761.db2.gz OCRZPEWVUQBGSG-UHFFFAOYSA-N 0 0 268.291 4.019 1 0 CIAFRN CC1(C)[C@H](c2cnc(N)s2)[C@H]1c1cccc(Cl)c1 ZINC000013588443 170566679 /nfs/dbraw/zinc/56/66/79/170566679.db2.gz LQOFYQTYKRHYNC-VXGBXAGGSA-N 0 0 278.808 4.286 1 0 CIAFRN Cc1ccc(C(=O)[C@@H]2CCCc3c(C)ccnc32)cc1 ZINC000013602684 170567997 /nfs/dbraw/zinc/56/79/97/170567997.db2.gz VBWYYWWXGWNWSL-MRXNPFEDSA-N 0 0 265.356 4.001 1 0 CIAFRN Cc1ccccc1-c1ccc2c(c1)Cc1sc(N)nc1-2 ZINC000013652952 170574234 /nfs/dbraw/zinc/57/42/34/170574234.db2.gz LYVIKHAMIQKJGY-UHFFFAOYSA-N 0 0 278.380 4.272 1 0 CIAFRN CC[C@@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O ZINC000013809286 170596770 /nfs/dbraw/zinc/59/67/70/170596770.db2.gz SUISXDGOTOGLMY-AWEZNQCLSA-N 0 0 294.350 4.344 1 0 CIAFRN CC(C)c1ccccc1SCC(=O)C(F)(F)F ZINC000013859400 170604586 /nfs/dbraw/zinc/60/45/86/170604586.db2.gz BBZUQRJLYMWCPI-UHFFFAOYSA-N 0 0 262.296 4.034 1 0 CIAFRN COc1cc2nccc(Oc3ccccc3)c2cc1OC ZINC000013859443 170605297 /nfs/dbraw/zinc/60/52/97/170605297.db2.gz ZQNTXGWAYYJCOZ-UHFFFAOYSA-N 0 0 281.311 4.044 1 0 in-vivo CIAFRN Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1 ZINC000014972389 170650875 /nfs/dbraw/zinc/65/08/75/170650875.db2.gz XIESSJVMWNJCGZ-HDMKZQKVSA-N 0 0 282.339 4.115 1 0 CIAFRN Cc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 ZINC000014972453 170651053 /nfs/dbraw/zinc/65/10/53/170651053.db2.gz QWVYYRIOJUYPDZ-GJYPPUQNSA-N 0 0 296.366 4.424 1 0 CIAFRN CCSc1ccc(-c2ncco2)c2c1C(=O)C[C@H](C)C2 ZINC000026728636 171497302 /nfs/dbraw/zinc/49/73/02/171497302.db2.gz IMNDRTREIHGIIE-SNVBAGLBSA-N 0 0 287.384 4.219 1 0 CIAFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N(C)C ZINC000027993714 171543157 /nfs/dbraw/zinc/54/31/57/171543157.db2.gz OXLKXVXFHQSCFD-NWFDBUFXSA-N 0 0 263.425 4.494 1 0 CIAFRN CCSC(=S)S[C@@H](C)C(=O)c1ccccc1 ZINC000028710011 171571092 /nfs/dbraw/zinc/57/10/92/171571092.db2.gz RNOPIZBRDCIWGY-VIFPVBQESA-N 0 0 270.444 4.029 1 0 CIAFRN C[C@H](c1ccc(-c2ccsc2)cc1)n1ccnc1 ZINC000029131156 171587948 /nfs/dbraw/zinc/58/79/48/171587948.db2.gz CPEUHVZSVWFLMC-GFCCVEGCSA-N 0 0 254.358 4.221 1 0 in-vivo CIAFRN Cc1ccc(NCc2ccc(O)c3ncccc23)c(F)c1 ZINC000036381414 172627210 /nfs/dbraw/zinc/62/72/10/172627210.db2.gz QQCPWIJVWCAHPF-UHFFFAOYSA-N 0 0 282.318 4.000 1 0 CIAFRN COC1=CC(c2ccccc2)=N/C1=C\c1[nH]c(C)cc1C ZINC000038219355 174137741 /nfs/dbraw/zinc/13/77/41/174137741.db2.gz FUGZIRFEUIGXBX-YVLHZVERSA-N 0 0 278.355 4.006 1 0 CIAFRN CCOC(=O)c1c(C)cc2c(c1C)CCCC2(C)C ZINC000038600414 174149401 /nfs/dbraw/zinc/14/94/01/174149401.db2.gz JGQNQGSOMTWSOV-UHFFFAOYSA-N 0 0 260.377 4.094 1 0 CIAFRN O[C@@H]1CCCC1(Cc1ccccc1)Cc1ccccc1 ZINC000038921067 174159411 /nfs/dbraw/zinc/15/94/11/174159411.db2.gz MSJGQZXPPBXPBA-GOSISDBHSA-N 0 0 266.384 4.003 1 0 in-vivo CIAFRN Fc1cc(F)cc(Nc2nc3cc(Cl)ccc3[nH]2)c1 ZINC000040380730 174250710 /nfs/dbraw/zinc/25/07/10/174250710.db2.gz DOQNOINMSNUOAJ-UHFFFAOYSA-N 0 0 279.677 4.238 1 0 CIAFRN c1ccc(Nc2c(-c3ccncc3)nc3ccccn32)cc1 ZINC000040394874 174252978 /nfs/dbraw/zinc/25/29/78/174252978.db2.gz DMFOVCDBOBLTIB-UHFFFAOYSA-N 0 0 286.338 4.140 1 0 CIAFRN C[C@]12CC[C@H](c3ccc(O)cc3Cl)C[C@@H]1CC[C@@H]2O ZINC000040864332 174426281 /nfs/dbraw/zinc/42/62/81/174426281.db2.gz BWUYXABGCRKCJV-GREKMHCPSA-N 0 0 280.795 4.090 1 0 CIAFRN CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(C)cc1 ZINC000040899852 174429435 /nfs/dbraw/zinc/42/94/35/174429435.db2.gz BWLFWOLXVIYAKY-GOSISDBHSA-N 0 0 292.382 4.083 1 0 CIAFRN Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000045188006 175326426 /nfs/dbraw/zinc/32/64/26/175326426.db2.gz CSPZDPJCEXYHQY-UHFFFAOYSA-N 0 0 269.731 4.157 1 0 CIAFRN CCn1c(=S)[nH]nc1[C@@H](C)Oc1ccc2ccccc2c1 ZINC000045285553 175353365 /nfs/dbraw/zinc/35/33/65/175353365.db2.gz UIDKDPOOBGIADN-LLVKDONJSA-N 0 0 299.399 4.254 1 0 CIAFRN Cc1oc2nc3c(c(N)c2c1C)[C@@H]1CC(C)=C[C@H](C3)C1 ZINC000045285654 175353467 /nfs/dbraw/zinc/35/34/67/175353467.db2.gz DWHARBCKHSTAMC-NWDGAFQWSA-N 0 0 268.360 4.023 1 0 CIAFRN Brc1ccc2[nH]c(C=Cc3ccccc3)nc2c1 ZINC000045287086 175353932 /nfs/dbraw/zinc/35/39/32/175353932.db2.gz BPFGIDLJLIKONJ-RMKNXTFCSA-N 0 0 299.171 4.496 1 0 CIAFRN Oc1ccc(CC2(c3ccc(O)cc3)CCCC2)cc1 ZINC000045288709 175354103 /nfs/dbraw/zinc/35/41/03/175354103.db2.gz FHKXWRKQDURGIG-UHFFFAOYSA-N 0 0 268.356 4.152 1 0 CIAFRN CC1=C[C@H]2Cc3[nH]c4cc(Cl)ccc4c(=O)c3[C@@H](C1)C2 ZINC000045298780 175354637 /nfs/dbraw/zinc/35/46/37/175354637.db2.gz HTKXCIXUSRZRRZ-MNOVXSKESA-N 0 0 285.774 4.178 1 0 CIAFRN CCC1=C[C@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@@H](C1)C2 ZINC000045314841 175357591 /nfs/dbraw/zinc/35/75/91/175357591.db2.gz NZACCWNTPPQGKU-PWSUYJOCSA-N 0 0 295.386 4.069 1 0 CIAFRN Clc1cccc(-c2ccc(N3CCCC3)nn2)c1Cl ZINC000045339748 175361190 /nfs/dbraw/zinc/36/11/90/175361190.db2.gz XHWQRPUTOGKPEE-UHFFFAOYSA-N 0 0 294.185 4.051 1 0 CIAFRN c1[nH]c2nccc3c2c1[C@H](c1ccncc1)Nc1ccccc1-3 ZINC000045371819 175364283 /nfs/dbraw/zinc/36/42/83/175364283.db2.gz GIBIHBNBNTZABW-SFHVURJKSA-N 0 0 298.349 4.140 1 0 CIAFRN CCS[C@H](CC(=O)c1ccccc1)c1ccc(O)cc1 ZINC000072116336 176318892 /nfs/dbraw/zinc/31/88/92/176318892.db2.gz WAAIQBUTTNMGFD-QGZVFWFLSA-N 0 0 286.396 4.459 1 0 CIAFRN Cn1ccc2c1c1c(cc2N2CCCCCC2)[C@@H]2CC[C@H]1O2 ZINC000072134851 176322132 /nfs/dbraw/zinc/32/21/32/176322132.db2.gz CZCFRFCDLWGKMU-DLBZAZTESA-N 0 0 296.414 4.465 1 0 CIAFRN CCCCCCNc1nc(SCC)nc2ncccc21 ZINC000072178039 176333997 /nfs/dbraw/zinc/33/39/97/176333997.db2.gz OPNHZVULCSIRJP-UHFFFAOYSA-N 0 0 290.436 4.129 1 0 CIAFRN CCCCNc1nc(SCCCC)nc2ncccc21 ZINC000072179019 176334433 /nfs/dbraw/zinc/33/44/33/176334433.db2.gz SIILXDDVYFJBOL-UHFFFAOYSA-N 0 0 290.436 4.129 1 0 CIAFRN CCCCc1ccc(-c2nc(COCC)co2)cc1 ZINC000072180758 176334615 /nfs/dbraw/zinc/33/46/15/176334615.db2.gz GTZSZSGJRSXWJH-UHFFFAOYSA-N 0 0 259.349 4.221 1 0 CIAFRN Fc1ccccc1-c1nc(CNc2ccccc2)co1 ZINC000072183778 176335234 /nfs/dbraw/zinc/33/52/34/176335234.db2.gz MXHDGVMXAVLCHK-UHFFFAOYSA-N 0 0 268.291 4.093 1 0 CIAFRN c1oc(-c2cccc3ccccc32)nc1CN1CC=CCC1 ZINC000072185418 176335731 /nfs/dbraw/zinc/33/57/31/176335731.db2.gz VJKBVDVJBJTAFA-UHFFFAOYSA-N 0 0 290.366 4.257 1 0 CIAFRN FC(F)(F)c1ccc(-c2n[nH]c3ccccc32)cc1 ZINC000076190027 176954819 /nfs/dbraw/zinc/95/48/19/176954819.db2.gz HJAGMHHFCGSIHK-UHFFFAOYSA-N 0 0 262.234 4.249 1 0 CIAFRN CCCSc1ccc2nc(C(F)(F)F)n(C)c2c1 ZINC000064527237 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/nfs/dbraw/zinc/13/15/58/526131558.db2.gz WHBBLEWZBTYLIP-UHFFFAOYSA-N 0 0 262.356 4.409 1 0 CIAFRN Clc1ccc([C@@H]2C[C@@H]3Cc4ccccc4N2O3)cc1 ZINC000053298562 526960525 /nfs/dbraw/zinc/96/05/25/526960525.db2.gz FNSTXZYMPUBBTH-HOCLYGCPSA-N 0 0 271.747 4.148 1 0 CIAFRN COC1=C2C=CO[C@@H]2C=C/C1=C\C=C/c1ccccc1 ZINC000095914641 560055471 /nfs/dbraw/zinc/05/54/71/560055471.db2.gz HKKZOACEVJJVAR-HADRNTOYSA-N 0 0 264.324 4.009 1 0 biogenic,in-vitro CIAFRN Oc1ccc(CC[C@H]2CC=C[C@H](c3ccc(O)cc3)O2)cc1 ZINC000013384932 560216131 /nfs/dbraw/zinc/21/61/31/560216131.db2.gz WNMSDVNIAXMQRI-RTBURBONSA-N 0 0 296.366 4.117 1 0 biogenic,in-vitro CIAFRN COc1c2ccoc2nc2c3c(ccc21)OC(C)(C)C=C3 ZINC000015148528 560228930 /nfs/dbraw/zinc/22/89/30/560228930.db2.gz BNUBFEHGKQEPIQ-UHFFFAOYSA-N 0 0 281.311 4.174 1 0 biogenic,in-vitro CIAFRN COc1ccc(O)c2c1C/C=C(/C)CC/C=C(/C)C2 ZINC000015216542 571736664 /nfs/dbraw/zinc/73/66/64/571736664.db2.gz SZKZGGBNARQQFB-HWBZFXJUSA-N 0 0 258.361 4.172 1 0 endogenous,in-man CIAFRN CC(=O)O[C@]12CCC[C@](C)(C1)CC[C@@H]1[C@H]2CC1(C)C ZINC000256600546 571858844 /nfs/dbraw/zinc/85/88/44/571858844.db2.gz SJDDHMSVZMBJPH-TXCZRRACSA-N 0 0 264.409 4.325 1 0 endogenous,in-man CIAFRN CC[C@H]1Oc2c(C)c(O)ccc2-c2ccc(O)c(C)c21 ZINC000013977781 581094199 /nfs/dbraw/zinc/09/41/99/581094199.db2.gz IAFZPZLQCDKQGG-OAHLLOKOSA-N 0 0 270.328 4.225 1 0 in-vivo CIAFRN CCOC(=O)c1cc(/C=C/[C@H]2C(C)=CCCC2(C)C)on1 ZINC000095573713 185010186 /nfs/dbraw/zinc/01/01/86/185010186.db2.gz FFNORFWXOXQKKO-VFNNOXKTSA-N 0 0 289.375 4.247 1 0 CIAFRN c1ccc2c(c1)cccc2C1=NO[C@H]2CCCC[C@H]12 ZINC000095572572 185010365 /nfs/dbraw/zinc/01/03/65/185010365.db2.gz HBWASEHQPCVFMD-HOTGVXAUSA-N 0 0 251.329 4.133 1 0 CIAFRN COc1ccc([C@@H]2COc3c(C)c(C)cc(C)c3N2)cc1 ZINC000095571804 185010374 /nfs/dbraw/zinc/01/03/74/185010374.db2.gz RIERFMOCYSQLLY-INIZCTEOSA-N 0 0 283.371 4.166 1 0 CIAFRN Clc1ccc2nc(/C=C/c3ccncc3)ccc2c1 ZINC000095573168 185010532 /nfs/dbraw/zinc/01/05/32/185010532.db2.gz UFUKAJNKCPQGRO-DAFODLJHSA-N 0 0 266.731 4.454 1 0 CIAFRN c1c2ccccc2[nH]c1SCCOc1ccccc1 ZINC000095596221 185015154 /nfs/dbraw/zinc/01/51/54/185015154.db2.gz IPUPFUPOJLGSIA-UHFFFAOYSA-N 0 0 269.369 4.339 1 0 CIAFRN c1cn(Cc2c3ccccc3oc2-c2ccccc2)cn1 ZINC000096911279 185128873 /nfs/dbraw/zinc/12/88/73/185128873.db2.gz IAVPWJWQYKWYGO-UHFFFAOYSA-N 0 0 274.323 4.345 1 0 CIAFRN OCc1cc2c(o1)c1ccccc1n2Cc1cccc(F)c1 ZINC000096917218 185129969 /nfs/dbraw/zinc/12/99/69/185129969.db2.gz URBXOFLHMOOJPL-UHFFFAOYSA-N 0 0 295.313 4.067 1 0 CIAFRN COc1cc(NCc2ccsc2)ccc1-c1cnco1 ZINC000096935297 185132757 /nfs/dbraw/zinc/13/27/57/185132757.db2.gz JENAJWFQCQWOAT-UHFFFAOYSA-N 0 0 286.356 4.024 1 0 CIAFRN CC(C)NC(=O)N1c2ccccc2Oc2ccccc21 ZINC000095575898 136517643 /nfs/dbraw/zinc/51/76/43/136517643.db2.gz NNFGOXFGVWOYNQ-UHFFFAOYSA-N 0 0 268.316 4.048 1 0 CIAFRN O=c1cc(/C=C/c2ccc(F)c(F)c2)oc2ccccc12 ZINC000103171678 185813091 /nfs/dbraw/zinc/81/30/91/185813091.db2.gz ZWMUSZUESIZRCZ-FNORWQNLSA-N 0 0 284.261 4.242 1 0 CIAFRN C[C@@H]1CCc2cccc(NC(=O)c3cccnc3Cl)c21 ZINC000103177254 185813697 /nfs/dbraw/zinc/81/36/97/185813697.db2.gz WXMYXPGJUFJAIO-SNVBAGLBSA-N 0 0 286.762 4.037 1 0 CIAFRN Clc1ccc2c(c1)C=C(/C=C/c1cccnc1)CO2 ZINC000103232353 185818366 /nfs/dbraw/zinc/81/83/66/185818366.db2.gz QADPYRVMHSBFGR-ONEGZZNKSA-N 0 0 269.731 4.224 1 0 CIAFRN CCC(=O)n1ccc2cc(-c3cnccc3C)ccc21 ZINC000169348889 188660277 /nfs/dbraw/zinc/66/02/77/188660277.db2.gz VOJUJMYKWGTJAD-UHFFFAOYSA-N 0 0 264.328 4.062 1 0 CIAFRN C[C@@H]1CC[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]2C1(C)C ZINC000169366330 188661069 /nfs/dbraw/zinc/66/10/69/188661069.db2.gz GQKPWPHLHCHZMJ-IXYRMGKJSA-N 0 0 250.426 4.246 1 0 CIAFRN CCc1ccc(NC(=O)[C@H]2[C@@H]3C=CCCCC[C@H]23)cc1 ZINC000000382575 169624512 /nfs/dbraw/zinc/62/45/12/169624512.db2.gz OYVUSKSAVUXUAZ-IKGGRYGDSA-N 0 0 269.388 4.180 1 0 CIAFRN CC[C@@]1(C)OC[C@@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000000385609 169626179 /nfs/dbraw/zinc/62/61/79/169626179.db2.gz VFEYGBMPYOIKSU-KUHUBIRLSA-N 0 0 295.382 4.336 3 0 CIAFRN c1cn(CCc2c[nH]c3ccccc23)c2ccccc12 ZINC000001638132 169730955 /nfs/dbraw/zinc/73/09/55/169730955.db2.gz QTHJXQCOLGYAGN-UHFFFAOYSA-N 0 0 260.340 4.365 1 0 CIAFRN CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)S[C@@H](C)C1=O ZINC000003591950 169900102 /nfs/dbraw/zinc/90/01/02/169900102.db2.gz VZRCGYDBODLBCW-IKRZEOFISA-N 0 0 280.433 4.307 1 0 CIAFRN c1csc(-c2cnc3cc(-c4ccccc4)ccn32)n1 ZINC000003819296 169914112 /nfs/dbraw/zinc/91/41/12/169914112.db2.gz XZNTVQFNIAJJIP-UHFFFAOYSA-N 0 0 277.352 4.125 1 0 CIAFRN O=C(Nc1ccc(F)cc1)c1csc2c1CCCCC2 ZINC000005070325 170063808 /nfs/dbraw/zinc/06/38/08/170063808.db2.gz SRIFPOOLVYSJOL-UHFFFAOYSA-N 0 0 289.375 4.408 1 0 CIAFRN CCn1c(C(=O)NC2CCCC2)cc2oc3ccccc3c21 ZINC000005149897 170070928 /nfs/dbraw/zinc/07/09/28/170070928.db2.gz FRBVSLOCKFQUTL-UHFFFAOYSA-N 0 0 296.370 4.080 1 0 CIAFRN Fc1ccc([C@H]2SCc3nc4ccccc4n32)c(F)c1 ZINC000005545878 170111682 /nfs/dbraw/zinc/11/16/82/170111682.db2.gz BPINTACQFVWBBA-OAHLLOKOSA-N 0 0 288.322 4.108 1 0 CIAFRN CC1=C(Cl)C=C[P@](=O)(Oc2ccccc2)C1 ZINC000005757432 170137548 /nfs/dbraw/zinc/13/75/48/170137548.db2.gz VBPGYAPIOSBTCW-INIZCTEOSA-N 0 0 254.653 4.384 1 0 CIAFRN COc1ccc2[nH]c(SCC3CCCCC3)nc2c1 ZINC000006465907 170203488 /nfs/dbraw/zinc/20/34/88/170203488.db2.gz CXDABZKLWORATA-UHFFFAOYSA-N 0 0 276.405 4.244 1 0 CIAFRN Clc1ccc(C2=NO[C@H](C3CCCCC3)C2)cc1 ZINC000006512318 170208666 /nfs/dbraw/zinc/20/86/66/170208666.db2.gz FHRULMOUJPPDEJ-HNNXBMFYSA-N 0 0 263.768 4.413 1 0 CIAFRN S=c1ncc2c([nH]1)C1c3ccccc3C2c2ccccc21 ZINC000006576086 170214693 /nfs/dbraw/zinc/21/46/93/170214693.db2.gz VQHLPXUCLDCKEW-UHFFFAOYSA-N 0 0 288.375 4.126 1 0 CIAFRN O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NC1CCCCCCC1 ZINC000006945662 170257869 /nfs/dbraw/zinc/25/78/69/170257869.db2.gz KBUVFTNXUZAZSD-RRFJBIMHSA-N 0 0 263.425 4.042 1 0 CIAFRN Clc1cccc2c(NC3CCCCC3)cnnc12 ZINC000006998219 170260924 /nfs/dbraw/zinc/26/09/24/170260924.db2.gz NLMQEHYSMHHGLN-UHFFFAOYSA-N 0 0 261.756 4.028 1 0 CIAFRN CCOc1ccccc1CSc1nc2ccccc2[nH]1 ZINC000008653991 170344149 /nfs/dbraw/zinc/34/41/49/170344149.db2.gz FXJOTPGYYRBBBL-UHFFFAOYSA-N 0 0 284.384 4.254 3 0 CIAFRN C[C@@H]1C[C@@](C)(C(=O)c2ccco2)C=C1c1ccco1 ZINC000008689913 170345836 /nfs/dbraw/zinc/34/58/36/170345836.db2.gz HBUOAYCERJCXHN-BDJLRTHQSA-N 0 0 256.301 4.185 1 0 CIAFRN Cc1cccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)n1 ZINC000011639749 170430920 /nfs/dbraw/zinc/43/09/20/170430920.db2.gz XNAPMNJDQUJCRX-OAHLLOKOSA-N 0 0 296.414 4.331 1 0 CIAFRN Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1 ZINC000013489009 170555568 /nfs/dbraw/zinc/55/55/68/170555568.db2.gz UZULLQXZQITGOJ-UHFFFAOYSA-N 0 0 277.327 4.187 1 0 CIAFRN Cc1ccc(COC(=O)Nc2cccc3cnccc32)cc1 ZINC000013608760 170569001 /nfs/dbraw/zinc/56/90/01/170569001.db2.gz PWPLRTGRYJNZIU-UHFFFAOYSA-N 0 0 292.338 4.292 1 0 CIAFRN Fc1ccc(-c2[nH]c3ncccc3c2-c2ccncc2)cc1 ZINC000026992832 171505468 /nfs/dbraw/zinc/50/54/68/171505468.db2.gz KXKFTUKPFILYNH-UHFFFAOYSA-N 0 0 289.313 4.431 1 0 CIAFRN CC(=O)C[C@@]1(C)CC[C@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1 ZINC000027717158 171530011 /nfs/dbraw/zinc/53/00/11/171530011.db2.gz RYPAWULVVGKFEC-QWFUGVESSA-N 0 0 292.463 4.349 1 0 CIAFRN Cc1cc(C)n(C2c3ccccc3Oc3ccccc32)n1 ZINC000028229838 171552444 /nfs/dbraw/zinc/55/24/44/171552444.db2.gz OEXDXQAMPNPAKW-UHFFFAOYSA-N 0 0 276.339 4.243 1 0 CIAFRN Oc1ccc(-c2cc3cc(O)cc(Cl)c3o2)cc1 ZINC000028377376 171557354 /nfs/dbraw/zinc/55/73/54/171557354.db2.gz OCILFYQUCSGLEE-UHFFFAOYSA-N 0 0 260.676 4.164 1 0 in-vivo CIAFRN CC(=O)c1cccc(-c2ccc3ccc(C)nc3c2)c1 ZINC000028823053 171576692 /nfs/dbraw/zinc/57/66/92/171576692.db2.gz RDDPBRGDKLSJLB-UHFFFAOYSA-N 0 0 261.324 4.413 1 0 in-vivo CIAFRN COc1cccc2c1C[C@@H](Nc1ccc(Cl)cc1)CC2 ZINC000028865569 171579304 /nfs/dbraw/zinc/57/93/04/171579304.db2.gz SJCNUMGCTNOOKI-HNNXBMFYSA-N 0 0 287.790 4.318 1 0 CIAFRN CCOC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000028957209 171582156 /nfs/dbraw/zinc/58/21/56/171582156.db2.gz ZDFVJFNJGCFLRT-UHFFFAOYSA-N 0 0 276.719 4.309 1 0 CIAFRN CC(C)Oc1onc(-c2ccc(F)cc2)c1-c1ccncc1 ZINC000029053543 171584685 /nfs/dbraw/zinc/58/46/85/171584685.db2.gz LUHXNCHIMPALDR-UHFFFAOYSA-N 0 0 298.317 4.330 1 0 CIAFRN CC[C@@H](C(=O)OC(C)C)c1ccc2ccccc2c1 ZINC000036387589 172628839 /nfs/dbraw/zinc/62/88/39/172628839.db2.gz KKMKFWXSTCBNQK-MRXNPFEDSA-N 0 0 256.345 4.285 3 0 CIAFRN Nc1ccc(OC23CC4CC(CC(C4)C2)C3)c(Cl)c1 ZINC000039239912 174166989 /nfs/dbraw/zinc/16/69/89/174166989.db2.gz OJEIACLIYDGGEU-UHFFFAOYSA-N 0 0 277.795 4.270 1 0 CIAFRN O=c1oc(-c2ccc(Cl)cc2)cc2ccccc21 ZINC000039472960 174168381 /nfs/dbraw/zinc/16/83/81/174168381.db2.gz ZKPBBLXVNMNGSK-UHFFFAOYSA-N 0 0 256.688 4.113 1 0 CIAFRN c1ccc(COc2nccc3c4ccccc4[nH]c32)cc1 ZINC000040390914 174252324 /nfs/dbraw/zinc/25/23/24/174252324.db2.gz BHNZAPUCNHUWOR-UHFFFAOYSA-N 0 0 274.323 4.295 1 0 CIAFRN COc1cc(C)cc2oc(=O)c(Cc3ccccc3C)cc12 ZINC000040394955 174252806 /nfs/dbraw/zinc/25/28/06/174252806.db2.gz VXKGVRNBJREILW-UHFFFAOYSA-N 0 0 294.350 4.009 1 0 CIAFRN Clc1ccc(C2=NO[C@@H](c3ccc(Cl)cc3)O2)cc1 ZINC000040420841 174257338 /nfs/dbraw/zinc/25/73/38/174257338.db2.gz ODHXDVBWCQQCKV-AWEZNQCLSA-N 0 0 294.137 4.401 1 0 CIAFRN Cc1cccc(COC(=O)c2ccc(Cl)cc2)c1 ZINC000040976895 174444444 /nfs/dbraw/zinc/44/44/44/174444444.db2.gz WHUNJLFWFSIZGX-UHFFFAOYSA-N 0 0 260.720 4.005 1 0 CIAFRN c1ccc(CSc2nnc(C3CCCC3)o2)cc1 ZINC000041369753 174536497 /nfs/dbraw/zinc/53/64/97/174536497.db2.gz UZDIMGORAOGUTE-UHFFFAOYSA-N 0 0 260.362 4.020 1 0 CIAFRN Clc1ccc2c(c1)C[C@@H](Cc1ccccc1)CO2 ZINC000043018912 174944503 /nfs/dbraw/zinc/94/45/03/174944503.db2.gz REVYZDNHPARBIL-CYBMUJFWSA-N 0 0 258.748 4.134 1 0 CIAFRN Nc1nccc2ccc(-c3cccc4ncccc43)cc21 ZINC000045226618 175333571 /nfs/dbraw/zinc/33/35/71/175333571.db2.gz KXDPPRKHJHNKAN-UHFFFAOYSA-N 0 0 271.323 4.032 1 0 CIAFRN CC1=NCCc2cc(Cl)c(O)cc2N1c1ccsc1 ZINC000045300666 175355042 /nfs/dbraw/zinc/35/50/42/175355042.db2.gz LQPRDMXBRDGPKA-UHFFFAOYSA-N 0 0 292.791 4.220 1 0 CIAFRN CC(C)[C@H](C(=O)Nc1ccccn1)c1ccc(Cl)cc1 ZINC000045350474 175361767 /nfs/dbraw/zinc/36/17/67/175361767.db2.gz CJFOXMFRJCLYKE-HNNXBMFYSA-N 0 0 288.778 4.113 1 0 CIAFRN Cc1cccc(C)c1-c1cccc(-c2cncn2C)c1 ZINC000045355535 175362095 /nfs/dbraw/zinc/36/20/95/175362095.db2.gz MTMKKMPRMBGKCH-UHFFFAOYSA-N 0 0 262.356 4.371 1 0 CIAFRN CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C ZINC000045354368 175362158 /nfs/dbraw/zinc/36/21/58/175362158.db2.gz GKIQQXJIBCSBLZ-MLGOLLRUSA-N 0 0 274.408 4.098 1 0 CIAFRN Cc1ccc([C@H]2CC(=O)c3ccc(C)cc3O2)cc1 ZINC000045365125 175362486 /nfs/dbraw/zinc/36/24/86/175362486.db2.gz MIEPNGHJBCGJAW-MRXNPFEDSA-N 0 0 252.313 4.010 1 0 in-vivo CIAFRN Cc1ccc2c(c1)CN(CCCCc1ccccc1)C(=O)N2 ZINC000045372064 175364440 /nfs/dbraw/zinc/36/44/40/175364440.db2.gz NKFCAZZXKLFCMV-UHFFFAOYSA-N 0 0 294.398 4.365 1 0 CIAFRN Cc1ccc(NC(=O)[C@H]2[C@@H]3/C=C/CCCC[C@H]23)cc1C ZINC000053275969 175546118 /nfs/dbraw/zinc/54/61/18/175546118.db2.gz MPBGWYPDYQRNEJ-DXKQIRHGSA-N 0 0 269.388 4.234 1 0 CIAFRN c1cc(-c2ccncc2)n(-c2ccc3ccccc3c2)n1 ZINC000071295398 176112184 /nfs/dbraw/zinc/11/21/84/176112184.db2.gz XOKWABHONZKNCB-UHFFFAOYSA-N 0 0 271.323 4.088 1 0 CIAFRN Cc1ccc(-c2nc3c(cccc3NC(=O)C(C)C)o2)cc1 ZINC000071316076 176122218 /nfs/dbraw/zinc/12/22/18/176122218.db2.gz DVJUZWOZDUMDAY-UHFFFAOYSA-N 0 0 294.354 4.398 1 0 CIAFRN COc1ccc(Nc2cc(=O)oc(C3CCCC3)c2)cc1 ZINC000071330097 176124378 /nfs/dbraw/zinc/12/43/78/176124378.db2.gz GUGBRHVXNWUDFW-UHFFFAOYSA-N 0 0 285.343 4.050 1 0 CIAFRN Clc1cccc2[nH]cc(/C=C/c3cccnc3)c21 ZINC000072106839 176316375 /nfs/dbraw/zinc/31/63/75/176316375.db2.gz PLMYYDRJACUMKJ-VOTSOKGWSA-N 0 0 254.720 4.387 1 0 CIAFRN CC(C)c1ccc(CCCC(=O)Nc2ccc(O)cc2)cc1 ZINC000072108928 176316907 /nfs/dbraw/zinc/31/69/07/176316907.db2.gz LJXXUQRCGWRVLX-UHFFFAOYSA-N 0 0 297.398 4.477 1 0 CIAFRN Cc1cccc(NC(=O)C/C=C/c2ccccc2)c1 ZINC000072115007 176318339 /nfs/dbraw/zinc/31/83/39/176318339.db2.gz PZUANWVMBRAJCU-UXBLZVDNSA-N 0 0 251.329 4.037 1 0 CIAFRN O=c1ccc2cc(-c3ccc(Cl)s3)ccc2o1 ZINC000072127982 176321277 /nfs/dbraw/zinc/32/12/77/176321277.db2.gz QUVSVZUXHYFPLJ-UHFFFAOYSA-N 0 0 262.717 4.175 1 0 CIAFRN C=Cc1c(O)ccc2c1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 ZINC000072127547 176321300 /nfs/dbraw/zinc/32/13/00/176321300.db2.gz HZMINMMWJDCRIY-WWNBULGVSA-N 0 0 296.410 4.460 1 0 CIAFRN CCOc1cccc(-c2nc3ccccc3s2)c1O ZINC000072177101 176333981 /nfs/dbraw/zinc/33/39/81/176333981.db2.gz YFJHVNDZXAIOTQ-UHFFFAOYSA-N 0 0 271.341 4.068 1 0 CIAFRN Cc1cccc(-c2nc(CNc3ccccc3)co2)c1 ZINC000072185176 176335548 /nfs/dbraw/zinc/33/55/48/176335548.db2.gz YHVMOQWERDMHFV-UHFFFAOYSA-N 0 0 264.328 4.262 1 0 CIAFRN CC[C@@H]1CCCCN1C(=O)c1cnc2c(C)csc2c1 ZINC000072322886 176369080 /nfs/dbraw/zinc/36/90/80/176369080.db2.gz XDDLMLOIUPBHJI-CYBMUJFWSA-N 0 0 288.416 4.009 2 0 CIAFRN CCc1ccc(NC(=O)c2cnc3c(C)csc3c2)cc1 ZINC000072323022 176369335 /nfs/dbraw/zinc/36/93/35/176369335.db2.gz FYOHQELOXSVPGR-UHFFFAOYSA-N 0 0 296.395 4.419 2 0 CIAFRN CCCCn1cc(C(=O)Nc2ccccc2)c2cccnc21 ZINC000072322867 176369338 /nfs/dbraw/zinc/36/93/38/176369338.db2.gz CUGKCKDFNUFRBH-UHFFFAOYSA-N 0 0 293.370 4.089 2 0 CIAFRN C=Cc1ccc(C[C@@]2(C)c3cc(Cl)ccc3NC2=O)cc1 ZINC000061903160 519319251 /nfs/dbraw/zinc/31/92/51/519319251.db2.gz RYRUHRVYPDJCRV-SFHVURJKSA-N 0 0 297.785 4.436 3 0 CIAFRN Oc1ccc(CCC2=NO[C@H](CCc3ccccc3)C2)cc1 ZINC000049068706 526343373 /nfs/dbraw/zinc/34/33/73/526343373.db2.gz ONHQPMJJYHOEIW-LJQANCHMSA-N 0 0 295.382 4.103 1 0 CIAFRN Fc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1 ZINC000049031827 526379120 /nfs/dbraw/zinc/37/91/20/526379120.db2.gz PKHOAWYDZFEZPR-UHFFFAOYSA-N 0 0 291.688 4.305 1 0 CIAFRN COc1ccc2c(c1)OC(c1ccccc1)=C[C@H]2C ZINC000069482120 560078436 /nfs/dbraw/zinc/07/84/36/560078436.db2.gz FCXIKGJQVIDAMS-GFCCVEGCSA-N 0 0 252.313 4.232 1 0 biogenic,in-vitro CIAFRN Oc1ccc(CC[C@@H]2CCC[C@H](c3ccc(O)cc3)O2)cc1 ZINC000013384935 560216160 /nfs/dbraw/zinc/21/61/60/560216160.db2.gz PFPVUGVMSODGGR-RBUKOAKNSA-N 0 0 298.382 4.341 1 0 biogenic,in-vitro CIAFRN CC(C)(C)c1cc([C@@H]2CCOC2=O)cc(C(C)(C)C)c1O 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/nfs/dbraw/zinc/01/12/44/185011244.db2.gz TUPGRBNYOYIRSN-ZDUSSCGKSA-N 0 0 271.747 4.076 1 0 CIAFRN CC(C)CCc1cc2c(o1)c(N)nc1ccccc21 ZINC000096910835 185128947 /nfs/dbraw/zinc/12/89/47/185128947.db2.gz IAJWHULUUGRIGH-UHFFFAOYSA-N 0 0 254.333 4.152 1 0 CIAFRN Brc1ccccc1/C(c1ccc[nH]1)=C1\C=CC=N1 ZINC000096914198 185129425 /nfs/dbraw/zinc/12/94/25/185129425.db2.gz MKZTYWDWTTXCSK-PFONDFGASA-N 0 0 299.171 4.177 1 0 CIAFRN Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1 ZINC000084688983 178915047 /nfs/dbraw/zinc/91/50/47/178915047.db2.gz DWLZUEABXCINMW-UHFFFAOYSA-N 0 0 281.399 4.091 1 0 CIAFRN CC(=O)OCCCCCCCCCCOc1ccccn1 ZINC000084707269 178917678 /nfs/dbraw/zinc/91/76/78/178917678.db2.gz HIJGWQMBHZQCIR-UHFFFAOYSA-N 0 0 293.407 4.144 1 0 CIAFRN Cc1cc(Cl)ccc1/N=c1/ssnc1Cl ZINC000100103635 185705093 /nfs/dbraw/zinc/70/50/93/185705093.db2.gz BLHGSVBPZBUAOC-FMIVXFBMSA-N 0 0 277.201 4.052 1 0 CIAFRN O=C1CCCC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 ZINC000100640474 185721365 /nfs/dbraw/zinc/72/13/65/185721365.db2.gz 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0 270.268 4.265 1 0 CIAFRN CC1=C[C@H](c2ccccc2)O[P@]1(=O)c1ccccc1 ZINC000001642296 169731744 /nfs/dbraw/zinc/73/17/44/169731744.db2.gz ZRLGMUKNJTVGTF-APWZRJJASA-N 0 0 270.268 4.265 1 0 CIAFRN CC1(C)C=Cc2cc(O)ccc2N1Cc1ccccc1 ZINC000045254653 134915560 /nfs/dbraw/zinc/91/55/60/134915560.db2.gz KOPQVOVTBYHFRC-UHFFFAOYSA-N 0 0 265.356 4.204 1 0 CIAFRN CCCCC/C=C\CCC(=O)CCCCCCO ZINC000005049599 170061554 /nfs/dbraw/zinc/06/15/54/170061554.db2.gz HVUVWFDIXGAFRS-SREVYHEPSA-N 0 0 254.414 4.415 1 0 CIAFRN C[C@@H]1C[C@]2(C)C(=O)Nc3ccccc3[C@@H]2Nc2ccccc21 ZINC000005550907 170112313 /nfs/dbraw/zinc/11/23/13/170112313.db2.gz BVVBQIPPMQZRLK-LWLIDHTLSA-N 0 0 292.382 4.305 1 0 CIAFRN CCCCCOn1c(CCCC)nc2c1cccc2C ZINC000005883019 170149752 /nfs/dbraw/zinc/14/97/52/170149752.db2.gz UTTUQOKGUYOKQL-UHFFFAOYSA-N 0 0 274.408 4.306 1 0 CIAFRN CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21 ZINC000006804690 170245207 /nfs/dbraw/zinc/24/52/07/170245207.db2.gz URZBEQWOLVILCU-UHFFFAOYSA-N 0 0 290.432 4.031 3 0 CIAFRN O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NC1CCCCCCC1 ZINC000006945656 170257957 /nfs/dbraw/zinc/25/79/57/170257957.db2.gz KBUVFTNXUZAZSD-ZNMIVQPWSA-N 0 0 263.425 4.042 1 0 CIAFRN O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2ccccc21 ZINC000027524256 171519356 /nfs/dbraw/zinc/51/93/56/171519356.db2.gz QNHAZEXQPVJOBR-UHFFFAOYSA-N 0 0 289.256 4.214 1 0 CIAFRN CSc1nc2ncccc2c(Nc2ccc(C)c(C)c2)n1 ZINC000027649533 171526682 /nfs/dbraw/zinc/52/66/82/171526682.db2.gz YAKLUPIXHROCEO-UHFFFAOYSA-N 0 0 296.399 4.107 1 0 CIAFRN Oc1ccc(-n2c3ccccc3nc2-c2ccccc2)cc1 ZINC000028564673 171563906 /nfs/dbraw/zinc/56/39/06/171563906.db2.gz MXMPRHRVFXJSFN-UHFFFAOYSA-N 0 0 286.334 4.398 1 0 in-vivo CIAFRN COC(=O)[C@@H]1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000028814790 171575652 /nfs/dbraw/zinc/57/56/52/171575652.db2.gz RFECIGQVKKOIMS-CHWSQXEVSA-N 0 0 286.293 4.152 1 0 CIAFRN Oc1ccc2c(c1)[C@H]1CCC[C@H]1[C@@H](c1ccccc1)O2 ZINC000028821977 171576388 /nfs/dbraw/zinc/57/63/88/171576388.db2.gz XJXOQXSHVJMJAL-HDMKZQKVSA-N 0 0 266.340 4.410 1 0 CIAFRN Oc1ccc([C@H]2Oc3ccccc3[C@H]3CCC[C@H]32)cc1 ZINC000028821980 171576486 /nfs/dbraw/zinc/57/64/86/171576486.db2.gz KUGZPMBUEPNCPY-QGPMSJSTSA-N 0 0 266.340 4.410 1 0 CIAFRN COC(=O)C1=C(c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2 ZINC000028825727 171577122 /nfs/dbraw/zinc/57/71/22/171577122.db2.gz XDXOHQKHKUUZHQ-JKSUJKDBSA-N 0 0 278.351 4.196 1 0 CIAFRN C[C@H](Cc1ccc(O)cc1)[C@H](C)Cc1ccc2c(c1)OCO2 ZINC000029056213 171584819 /nfs/dbraw/zinc/58/48/19/171584819.db2.gz USIMVYHZXYVIRF-ZIAGYGMSSA-N 0 0 298.382 4.178 1 0 CIAFRN Cc1nc2c(/C=C\c3ccsc3)cccn2c1C ZINC000029409123 171597512 /nfs/dbraw/zinc/59/75/12/171597512.db2.gz AQYRHTWDXVTZAP-WAYWQWQTSA-N 0 0 254.358 4.183 1 0 CIAFRN Cc1ccsc1[C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000034817123 171870085 /nfs/dbraw/zinc/87/00/85/171870085.db2.gz XQHGQOSHRWDOCE-IAQYHMDHSA-N 0 0 289.787 4.087 1 0 CIAFRN CNc1ccc(-c2nc3cc(F)ccc3s2)cc1C ZINC000035273876 172094563 /nfs/dbraw/zinc/09/45/63/172094563.db2.gz XLSCOELPMCUJCP-UHFFFAOYSA-N 0 0 272.348 4.453 1 0 CIAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCCC2=O ZINC000038352479 174140660 /nfs/dbraw/zinc/14/06/60/174140660.db2.gz QUDQOAJKWYRREB-VXNCWWDNSA-N 0 0 284.399 4.208 1 0 CIAFRN CNc1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 ZINC000039239928 174166963 /nfs/dbraw/zinc/16/69/63/174166963.db2.gz SKZZQAWEKZSYCT-UHFFFAOYSA-N 0 0 257.377 4.076 1 0 CIAFRN Fc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2 ZINC000040379741 174250429 /nfs/dbraw/zinc/25/04/29/174250429.db2.gz PJRHYQKKJIKFHE-CQSZACIVSA-N 0 0 281.334 4.192 1 0 CIAFRN Cc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2 ZINC000040393931 174252558 /nfs/dbraw/zinc/25/25/58/174252558.db2.gz UEARXLWOYGSDGS-OAHLLOKOSA-N 0 0 277.371 4.361 1 0 CIAFRN CC1(C)N=C(c2ccc(Cl)cc2Cl)N(O)C1(C)C ZINC000040407902 174254179 /nfs/dbraw/zinc/25/41/79/174254179.db2.gz JQXHURMCHPVKDU-UHFFFAOYSA-N 0 0 287.190 4.002 1 0 CIAFRN C[C@@H]1NC(=S)c2[nH]c3ccccc3c2-c2ccccc21 ZINC000040423054 174258330 /nfs/dbraw/zinc/25/83/30/174258330.db2.gz KEGVKVAHGWCNNN-JTQLQIEISA-N 0 0 278.380 4.175 1 0 CIAFRN COC(=O)N1Cc2c(C)c(C)ccc2[C@@H](c2ccccc2)C1 ZINC000040556584 174331001 /nfs/dbraw/zinc/33/10/01/174331001.db2.gz PEXJZWKMZUIUFY-GOSISDBHSA-N 0 0 295.382 4.017 1 0 CIAFRN Clc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1 ZINC000040866076 174426527 /nfs/dbraw/zinc/42/65/27/174426527.db2.gz CIMCVZMGHZXFIF-UHFFFAOYSA-N 0 0 283.714 4.284 1 0 CIAFRN Fc1ncccc1[C@H]1CCC2=C(C1)C(=C1N=NN=N1)N=N2 ZINC000042920314 174916905 /nfs/dbraw/zinc/91/69/05/174916905.db2.gz DIAMRJUNTCSENA-ZETCQYMHSA-N 0 0 283.270 4.210 1 0 CIAFRN Cc1cccc(N(C)c2nc(-c3ccncc3)cs2)c1 ZINC000045289105 175354145 /nfs/dbraw/zinc/35/41/45/175354145.db2.gz HMDJNWUJZATGJH-UHFFFAOYSA-N 0 0 281.384 4.281 1 0 CIAFRN CCC[C@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000045288184 175354211 /nfs/dbraw/zinc/35/42/11/175354211.db2.gz KVLMFFRRCDTRCT-GOSISDBHSA-N 0 0 270.372 4.398 1 0 CIAFRN CCC1=C[C@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@@H](C1)C2 ZINC000045303293 175355957 /nfs/dbraw/zinc/35/59/57/175355957.db2.gz UGAUTTFBNQGETK-OLZOCXBDSA-N 0 0 282.387 4.413 1 0 CIAFRN O=C(Nn1c2ccccc2c2ccccc21)c1ccccc1 ZINC000045350691 175361664 /nfs/dbraw/zinc/36/16/64/175361664.db2.gz JXAKJRCLFWFYFT-UHFFFAOYSA-N 0 0 286.334 4.178 1 0 CIAFRN COc1ccc(-c2ccccc2)c2cc(NC(C)=O)oc21 ZINC000045357463 175361933 /nfs/dbraw/zinc/36/19/33/175361933.db2.gz QFMYZXFFZWTGIP-UHFFFAOYSA-N 0 0 281.311 4.067 1 0 in-vivo CIAFRN COc1cc2c(cc1O)CC[C@H]1[C@@H]3CC=C[C@@]3(C)CC[C@H]21 ZINC000045388943 175374257 /nfs/dbraw/zinc/37/42/57/175374257.db2.gz XYQNSUIMCBJUCF-MVWRLGRASA-N 0 0 284.399 4.423 1 0 CIAFRN C[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000071316833 176122176 /nfs/dbraw/zinc/12/21/76/176122176.db2.gz DNNVZNLABQAGQG-GFCCVEGCSA-N 0 0 285.774 4.396 1 0 CIAFRN C[C@H](c1c[nH]c2ccc(F)cc21)N(O)Cc1ccccc1 ZINC000071340868 176130627 /nfs/dbraw/zinc/13/06/27/176130627.db2.gz GTYZXPAMZDHMDU-GFCCVEGCSA-N 0 0 284.334 4.259 1 0 CIAFRN Brc1cccc2c(/C=C/c3cccnc3)c[nH]c21 ZINC000072106257 176316652 /nfs/dbraw/zinc/31/66/52/176316652.db2.gz VIESEAGWKYFWJX-VOTSOKGWSA-N 0 0 299.171 4.496 1 0 CIAFRN Fc1cccc(NCCC2(c3ccccc3)CCOCC2)c1 ZINC000072107569 176317210 /nfs/dbraw/zinc/31/72/10/176317210.db2.gz RMUZPZFWAOUMOK-UHFFFAOYSA-N 0 0 299.389 4.376 1 0 CIAFRN CCCCc1cc[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC ZINC000072110374 176317376 /nfs/dbraw/zinc/31/73/76/176317376.db2.gz VLBNOTBGMBFQBD-BOPFTXTBSA-N 0 0 295.386 4.060 1 0 CIAFRN CCS[C@@H](CC(=O)c1ccccc1)c1ccc(O)cc1 ZINC000072116335 176318687 /nfs/dbraw/zinc/31/86/87/176318687.db2.gz WAAIQBUTTNMGFD-KRWDZBQOSA-N 0 0 286.396 4.459 1 0 CIAFRN CC(C)=CCC/C(C)=C/[C@@H]1ON=C(c2ccco2)O1 ZINC000072116568 176318725 /nfs/dbraw/zinc/31/87/25/176318725.db2.gz HQCSKLJPGBMBJU-WONIAPNHSA-N 0 0 261.321 4.007 1 0 CIAFRN Cc1ccc2c(ccn2C(=O)/C=C/c2ccccc2)c1 ZINC000072118549 176319053 /nfs/dbraw/zinc/31/90/53/176319053.db2.gz PJEWZZZYWTXFCL-CSKARUKUSA-N 0 0 261.324 4.303 1 0 CIAFRN Cc1ccc2nc(-c3ccco3)c(Cc3ccccc3)n2c1 ZINC000072138606 176322751 /nfs/dbraw/zinc/32/27/51/176322751.db2.gz YDQFBEYOHOITID-UHFFFAOYSA-N 0 0 288.350 4.494 3 0 CIAFRN Oc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1 ZINC000072175481 176334082 /nfs/dbraw/zinc/33/40/82/176334082.db2.gz KVOQUINLRHIYQX-UHFFFAOYSA-N 0 0 289.338 4.034 1 0 CIAFRN COc1cccc(-c2nc(CNc3ccccc3C)co2)c1 ZINC000072183527 176335157 /nfs/dbraw/zinc/33/51/57/176335157.db2.gz KCJFWXCUJOECHC-UHFFFAOYSA-N 0 0 294.354 4.271 1 0 CIAFRN CCCCNC(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323629 176369239 /nfs/dbraw/zinc/36/92/39/176369239.db2.gz ZNXXUTAIGBQNFW-UHFFFAOYSA-N 0 0 299.418 4.071 2 0 CIAFRN CC1=C(c2ccccc2)[C@@H](c2ccccc2)[C@H](C)[C@H]1O ZINC000072481844 176408170 /nfs/dbraw/zinc/40/81/70/176408170.db2.gz RDYSTFRIQRLSCC-BOFPYLFWSA-N 0 0 264.368 4.255 2 0 CIAFRN Fc1ccc(-c2nc3cccnc3n2C2CCCC2)cc1 ZINC000076046670 176891773 /nfs/dbraw/zinc/89/17/73/176891773.db2.gz MFXIWQIGLYMZMQ-UHFFFAOYSA-N 0 0 281.334 4.353 1 0 CIAFRN CC[C@H](NC(=O)NCCCc1ccccc1)c1ccccc1 ZINC000513896391 333047935 /nfs/dbraw/zinc/04/79/35/333047935.db2.gz XCEHAZIIZAWEGH-SFHVURJKSA-N 0 0 296.414 4.070 1 0 CIAFRN CCN(CC)C(=S)S[C@@H](CC(C)=O)c1ccccc1 ZINC000049582987 520565791 /nfs/dbraw/zinc/56/57/91/520565791.db2.gz VAUDHKINTBQXDL-AWEZNQCLSA-N 0 0 295.473 4.067 1 0 CIAFRN COCCn1c2ccccc2nc1-c1ccc(C(C)C)cc1 ZINC000058591209 522075062 /nfs/dbraw/zinc/07/50/62/522075062.db2.gz BCHYEWCWCDDPST-UHFFFAOYSA-N 0 0 294.398 4.473 1 0 CIAFRN Cc1cccc2c1Nc1c3cccc(C)c3[nH]c(=O)c1S2 ZINC000064261566 524952674 /nfs/dbraw/zinc/95/26/74/524952674.db2.gz LTRJZZYDZSFBMR-UHFFFAOYSA-N 0 0 294.379 4.353 1 0 CIAFRN Cc1ccccc1-c1csc([C@@H](O)c2ccc(F)cc2)n1 ZINC000061902300 525009487 /nfs/dbraw/zinc/00/94/87/525009487.db2.gz SNNCPJHYURINLE-INIZCTEOSA-N 0 0 299.370 4.339 3 0 CIAFRN COC(=O)c1cc(CC=C(C)C)c2c(c1)CCC(C)(C)O2 ZINC000084153803 560046286 /nfs/dbraw/zinc/04/62/86/560046286.db2.gz LPROOVLZYNTLNJ-UHFFFAOYSA-N 0 0 288.387 4.086 1 0 biogenic,in-vitro CIAFRN CC(=O)c1cc2c(c3c1CC(C)=CC3)OC(C)(C)CC2 ZINC000085493323 560075023 /nfs/dbraw/zinc/07/50/23/560075023.db2.gz CRFWZNSHRNIGSG-UHFFFAOYSA-N 0 0 270.372 4.038 1 0 biogenic,in-vitro CIAFRN CC(C)=CCc1c2ccoc2c(C)c2oc(=O)ccc12 ZINC000059589083 560082568 /nfs/dbraw/zinc/08/25/68/560082568.db2.gz GGSXUZDQHIZYGB-UHFFFAOYSA-N 0 0 268.312 4.356 1 0 biogenic,in-vitro CIAFRN CC(C)CCCCCCCOC(=O)c1cc(O)ccc1N ZINC000001535638 560181981 /nfs/dbraw/zinc/18/19/81/560181981.db2.gz WQDDSULPVSBTBO-UHFFFAOYSA-N 0 0 293.407 4.128 1 0 in-vitro CIAFRN COc1cc(-c2cc3c(ccc(C)c3O)o2)c(C)c(O)c1C ZINC000013485090 560217494 /nfs/dbraw/zinc/21/74/94/560217494.db2.gz RWBWMAOKPGSLMN-UHFFFAOYSA-N 0 0 298.338 4.445 1 0 biogenic,in-vitro CIAFRN COC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2 ZINC000015120074 560228650 /nfs/dbraw/zinc/22/86/50/560228650.db2.gz RRVJCPRGSRFXLA-UHFFFAOYSA-N 0 0 286.371 4.166 1 0 biogenic,in-vitro CIAFRN NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F ZINC000028711945 581098944 /nfs/dbraw/zinc/09/89/44/581098944.db2.gz IJERYHSCLRZINL-UHFFFAOYSA-N 0 0 298.239 4.002 1 0 CIAFRN Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1 ZINC000013583726 581101475 /nfs/dbraw/zinc/10/14/75/581101475.db2.gz KLTLQYGMFIDEPA-UHFFFAOYSA-N 0 0 293.278 4.166 1 0 CIAFRN Fc1ccc([C@H](c2c[nH]c3ccccc32)n2cccn2)cc1 ZINC000095557931 185008875 /nfs/dbraw/zinc/00/88/75/185008875.db2.gz LYAXEAULKHZBHM-GOSISDBHSA-N 0 0 291.329 4.141 1 0 CIAFRN CCc1cc(O)c(Oc2ccccc2F)cc1F ZINC000095574586 185010130 /nfs/dbraw/zinc/01/01/30/185010130.db2.gz MUHZCNPYLSMOCX-UHFFFAOYSA-N 0 0 250.244 4.025 1 0 in-vitro CIAFRN COc1ccc([C@H]2CNc3c(C)cc(C)c(C)c3O2)cc1 ZINC000095573489 185010287 /nfs/dbraw/zinc/01/02/87/185010287.db2.gz NKCARWASHRKMTF-MRXNPFEDSA-N 0 0 283.371 4.166 1 0 CIAFRN COc1ccc(-c2c(C)c(C)c3c(c2C)NCCO3)cc1 ZINC000095579311 185010893 /nfs/dbraw/zinc/01/08/93/185010893.db2.gz PUCLHQVMBQCZDH-UHFFFAOYSA-N 0 0 283.371 4.092 1 0 CIAFRN COc1ccc(Oc2cc(C)nc(-c3ccccc3)n2)cc1 ZINC000095577444 185011017 /nfs/dbraw/zinc/01/10/17/185011017.db2.gz VQELTCFJMARUPA-UHFFFAOYSA-N 0 0 292.338 4.253 1 0 CIAFRN NC(=O)N1c2ccccc2C=Cc2cc(Cl)ccc21 ZINC000095579239 185011253 /nfs/dbraw/zinc/01/12/53/185011253.db2.gz LWOWHORABWOPIW-UHFFFAOYSA-N 0 0 270.719 4.041 1 0 CIAFRN Clc1cccc(C2=NO[C@@H](Cc3ccccc3)C2)c1 ZINC000095582409 185012556 /nfs/dbraw/zinc/01/25/56/185012556.db2.gz OCROEUNWBHNYPH-HNNXBMFYSA-N 0 0 271.747 4.076 1 0 CIAFRN C[C@@]1(Cc2ccccc2)CC(c2ccc(Cl)cc2)=NO1 ZINC000095584169 185012754 /nfs/dbraw/zinc/01/27/54/185012754.db2.gz VQZLZKMDVOHZKK-QGZVFWFLSA-N 0 0 285.774 4.466 1 0 CIAFRN Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2 ZINC000095588201 185012856 /nfs/dbraw/zinc/01/28/56/185012856.db2.gz POGKSHDEBWTDPB-UHFFFAOYSA-N 0 0 295.426 4.101 1 0 CIAFRN Clc1cccc(C2=NO[C@H](Cc3ccccc3)C2)c1 ZINC000095582408 185013093 /nfs/dbraw/zinc/01/30/93/185013093.db2.gz OCROEUNWBHNYPH-OAHLLOKOSA-N 0 0 271.747 4.076 1 0 CIAFRN CN(C)c1ccc(CC[C@H]2C=Cc3ccccc32)cc1 ZINC000095598909 185015061 /nfs/dbraw/zinc/01/50/61/185015061.db2.gz GWSXWMKBJLREOP-KRWDZBQOSA-N 0 0 263.384 4.496 1 0 CIAFRN CC(C)(C)[C@H]1CCN2CCC[C@@](c3ccccc3)(C1)C2=O ZINC000095600360 185015649 /nfs/dbraw/zinc/01/56/49/185015649.db2.gz KNERKOQPEPERNV-LPHOPBHVSA-N 0 0 285.431 4.003 3 0 CIAFRN CCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1 ZINC000095603282 185015748 /nfs/dbraw/zinc/01/57/48/185015748.db2.gz DVZXCQZMVTXIBQ-UHFFFAOYSA-N 0 0 297.383 4.105 1 0 CIAFRN Fc1ccccc1[C@@H]1C[C@@H]2Cc3cc(Cl)ccc3N1O2 ZINC000096900626 185126424 /nfs/dbraw/zinc/12/64/24/185126424.db2.gz APDVWVAAGVJRBN-LRDDRELGSA-N 0 0 289.737 4.287 1 0 CIAFRN O=C(/C=C/C=C/C=C/c1cccs1)N1C=CCCC1 ZINC000096938615 185133322 /nfs/dbraw/zinc/13/33/22/185133322.db2.gz PQZFVGYQXOZIIR-DEVQJBAHSA-N 0 0 271.385 4.010 1 0 CIAFRN Fc1cccc(-n2cc(-c3ccnc4ccccc43)cn2)c1 ZINC000084615552 178904142 /nfs/dbraw/zinc/90/41/42/178904142.db2.gz KXVWIKGCRKCOCI-UHFFFAOYSA-N 0 0 289.313 4.227 1 0 CIAFRN O=C1CCCC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 ZINC000100640535 185721220 /nfs/dbraw/zinc/72/12/20/185721220.db2.gz BJMBXINYGMLQCJ-SFHVURJKSA-N 0 0 291.354 4.317 1 0 CIAFRN Clc1ccc(/C=C2\CCN=C2c2cccnc2)cc1 ZINC000103186218 185815422 /nfs/dbraw/zinc/81/54/22/185815422.db2.gz CWASKDHMTJIDOV-JLHYYAGUSA-N 0 0 268.747 4.011 1 0 CIAFRN CCCOCCCOc1ccc(OC(CC)CC)cc1 ZINC000103195169 185815939 /nfs/dbraw/zinc/81/59/39/185815939.db2.gz QRLRFPYGSKBZBY-UHFFFAOYSA-N 0 0 280.408 4.450 1 0 CIAFRN Cc1ccc2c(Cl)c(Cc3ccccc3)c(C)nc2n1 ZINC000103292688 185826979 /nfs/dbraw/zinc/82/69/79/185826979.db2.gz ZKHSWTKNZCXNJT-UHFFFAOYSA-N 0 0 282.774 4.491 1 0 CIAFRN C[C@]12C[C@@H]3C=C[C@@H]1C[C@@H]1[C@@H](CC14CCCC4)[C@@](O)(C3)C2 ZINC000085547657 290876882 /nfs/dbraw/zinc/87/68/82/290876882.db2.gz RNHAXHSIBSSGFG-DWYCWXKBSA-N 0 0 272.432 4.310 1 0 biogenic,in-vitro CIAFRN Cc1ccccc1C(=O)c1nccc2c3ccccc3[nH]c21 ZINC000001764968 169756112 /nfs/dbraw/zinc/75/61/12/169756112.db2.gz RRUUYHPSLGWMNF-UHFFFAOYSA-N 0 0 286.334 4.256 1 0 CIAFRN Cc1n[nH]c(C)c1CCCOc1c(C)cc(C)cc1Cl ZINC000002502344 169796190 /nfs/dbraw/zinc/79/61/90/169796190.db2.gz XYWQIFXJMHMIHZ-UHFFFAOYSA-N 0 0 292.810 4.308 1 0 CIAFRN O=C1c2ccccc2C[C@]12Cc1ccc3ccccc3c1C2=O ZINC000003598215 169900487 /nfs/dbraw/zinc/90/04/87/169900487.db2.gz FVXKPFUNFTXVFP-NRFANRHFSA-N 0 0 298.341 4.004 1 0 CIAFRN C[C@@H]1CC(=O)N(Cc2ccccc2)c2ccccc2S1 ZINC000005052669 170061779 /nfs/dbraw/zinc/06/17/79/170061779.db2.gz NMFSTGNJEJROKR-CYBMUJFWSA-N 0 0 283.396 4.104 1 0 CIAFRN O=C(CCC[C@@H]1Cc2ccccc2C1=O)c1ccccc1 ZINC000005537828 170110471 /nfs/dbraw/zinc/11/04/71/170110471.db2.gz GKRCZYKKRCJCON-MRXNPFEDSA-N 0 0 278.351 4.095 1 0 CIAFRN C(=C/c1cccc(/C=C/c2nccs2)n1)\c1nccs1 ZINC000005596709 170117709 /nfs/dbraw/zinc/11/77/09/170117709.db2.gz OAYAWQJSOHKFOG-YDFGWWAZSA-N 0 0 297.408 4.335 1 0 CIAFRN CCC[C@]1(CC)Oc2ccccc2-n2cccc2C1=O ZINC000005839162 170146176 /nfs/dbraw/zinc/14/61/76/170146176.db2.gz RLQYCJQUQPOWFE-KRWDZBQOSA-N 0 0 269.344 4.001 1 0 CIAFRN c1ccc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@H]5c6ccccc6[C@@H]54)[C@H]32)cc1 ZINC000005884075 170150049 /nfs/dbraw/zinc/15/00/49/170150049.db2.gz UKTVKFFIDCNWLV-MJJLTSLDSA-N 0 0 287.366 4.142 1 0 CIAFRN CCOC(=O)c1c[nH]cc1-c1ccc(Cl)cc1Cl ZINC000006403668 170198534 /nfs/dbraw/zinc/19/85/34/170198534.db2.gz HYBZAJVHGPFFML-UHFFFAOYSA-N 0 0 284.142 4.165 1 0 CIAFRN CCc1ccccc1NC(=O)Nc1cc2sccc2n1C ZINC000006806705 170245192 /nfs/dbraw/zinc/24/51/92/170245192.db2.gz LLWRVCWJBQJYSZ-UHFFFAOYSA-N 0 0 299.399 4.446 1 0 CIAFRN Cc1ccc(CN2c3ccccc3C(N=O)C2=O)cc1 ZINC000013597510 170567514 /nfs/dbraw/zinc/56/75/14/170567514.db2.gz GXRVRQQUGMJOES-UHFFFAOYSA-N 0 0 266.300 4.102 1 0 CIAFRN Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)no1 ZINC000013727661 170582902 /nfs/dbraw/zinc/58/29/02/170582902.db2.gz PSMKRXKATCRNGD-UHFFFAOYSA-N 0 0 288.391 4.346 1 0 CIAFRN Clc1nc2cc3c(cc2cc1-c1ccccc1)OCO3 ZINC000014944890 170649030 /nfs/dbraw/zinc/64/90/30/170649030.db2.gz TWSDEOXKXYWQFW-UHFFFAOYSA-N 0 0 283.714 4.284 1 0 CIAFRN CC(C)c1c(=O)ccc2cnc(Nc3ccccc3)[nH]c1-2 ZINC000014945411 170649225 /nfs/dbraw/zinc/64/92/25/170649225.db2.gz ZNEYFIGWZSINHD-UHFFFAOYSA-N 0 0 279.343 4.202 1 0 CIAFRN COc1ccc2[nH]c3c(c2c1)[C@@H]1c2ccccc2[C@H]1CC3 ZINC000026575845 171493260 /nfs/dbraw/zinc/49/32/60/171493260.db2.gz VAOJVDQDVKCVGN-RDTXWAMCSA-N 0 0 275.351 4.352 1 0 CIAFRN Cc1ccc(-c2cn3c4ccccc4sc3n2)cc1O ZINC000027307756 171512616 /nfs/dbraw/zinc/51/26/16/171512616.db2.gz YYMOKOGEQBFACD-UHFFFAOYSA-N 0 0 280.352 4.230 1 0 CIAFRN CC(C)n1c2cccc(Cl)c2c(=O)nc1-c1ccccc1 ZINC000027647636 171526402 /nfs/dbraw/zinc/52/64/02/171526402.db2.gz LFMCFPWOPYHIOJ-UHFFFAOYSA-N 0 0 298.773 4.298 1 0 CIAFRN COC(=O)C1=C(c2cccc(C(F)(F)F)c2)CCCC1 ZINC000028714381 171571883 /nfs/dbraw/zinc/57/18/83/171571883.db2.gz IXOXSNBFVBNEKC-UHFFFAOYSA-N 0 0 284.277 4.206 1 0 CIAFRN Cc1ccc2oc(-c3cc(NC=O)ccc3Cl)nc2c1 ZINC000029232170 171591193 /nfs/dbraw/zinc/59/11/93/171591193.db2.gz ANSVAAPLRZVPSA-UHFFFAOYSA-N 0 0 286.718 4.025 1 0 CIAFRN Cc1cccc(NN2C(=S)N[C@H](C)[C@H]2c2ccccc2)c1 ZINC000029336391 171594625 /nfs/dbraw/zinc/59/46/25/171594625.db2.gz DNCUOZYPBWVLIJ-CJNGLKHVSA-N 0 0 297.427 4.053 1 0 CIAFRN Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1C ZINC000034156656 171833067 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