smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CSCC(=O)Nc2ccccc2C)cc1 ZINC000006339440 230369716 /nfs/dbraw/zinc/36/97/16/230369716.db2.gz BGEMRISNMFZNFE-UHFFFAOYSA-N 0 0 285.412 4.175 40 0 CIABRN Cc1ccc(CSCC(=O)Nc2cc(C)ccc2C)cc1 ZINC000007608183 230370007 /nfs/dbraw/zinc/37/00/07/230370007.db2.gz HONCCIZXZRGIKG-UHFFFAOYSA-N 0 0 299.439 4.484 40 0 CIABRN COc1ccccc1C(=O)Nc1c(C)cccc1C(C)C ZINC000000562773 230366502 /nfs/dbraw/zinc/36/65/02/230366502.db2.gz JOANOLLQAANZCL-UHFFFAOYSA-N 0 0 283.371 4.379 40 0 CIABRN COc1ccc(-c2cccc(Br)c2)c(C)c1 ZINC000095728115 185021633 /nfs/dbraw/zinc/02/16/33/185021633.db2.gz MLFRENAODHLJKX-UHFFFAOYSA-N 0 0 277.161 4.433 40 0 CIABRN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 ZINC000095731396 185022296 /nfs/dbraw/zinc/02/22/96/185022296.db2.gz ASLXJDCPLOELMR-UHFFFAOYSA-N 0 0 282.183 4.317 40 0 CIABRN O[C@@H](c1ccc(F)c(Cl)c1)C1CCCCCC1 ZINC000095731338 185022334 /nfs/dbraw/zinc/02/23/34/185022334.db2.gz JRNZFYOANXORPS-CQSZACIVSA-N 0 0 256.748 4.483 40 0 CIABRN CCCCCOc1ccc(C(=O)C(F)(F)F)cc1C ZINC000095732771 185022617 /nfs/dbraw/zinc/02/26/17/185022617.db2.gz RKLZXQVVRKFRPJ-UHFFFAOYSA-N 0 0 274.282 4.309 40 0 CIABRN Fc1ccccc1COc1cccc(C(F)(F)F)c1 ZINC000095733696 185022957 /nfs/dbraw/zinc/02/29/57/185022957.db2.gz GWKQUCSEYMBKBY-UHFFFAOYSA-N 0 0 270.225 4.424 40 0 CIABRN Fc1ccc(SCc2ccccc2F)cc1F ZINC000095733576 185023155 /nfs/dbraw/zinc/02/31/55/185023155.db2.gz LVLYCLJVZRCSPR-UHFFFAOYSA-N 0 0 254.276 4.396 40 0 CIABRN CCOC(=O)CCCCOc1ccc(Cl)cc1Cl ZINC000095738568 185024152 /nfs/dbraw/zinc/02/41/52/185024152.db2.gz FBRFVASBLYJTOM-UHFFFAOYSA-N 0 0 291.174 4.106 40 0 CIABRN O[C@H](c1cccc(OC(F)(F)C(F)F)c1)C1CCCC1 ZINC000095740196 185024657 /nfs/dbraw/zinc/02/46/57/185024657.db2.gz LOWYHILZVZKDTI-LBPRGKRZSA-N 0 0 292.272 4.147 40 0 CIABRN CCCC[NH+](CCCC)Cc1cccc([S-])c1 ZINC000095739999 185024847 /nfs/dbraw/zinc/02/48/47/185024847.db2.gz ZCOAAPZKVSTZHL-UHFFFAOYSA-N 0 0 251.439 4.378 40 0 CIABRN CC(C)(C)c1nc(Cl)cc(NCc2ccc(F)cc2)n1 ZINC000082509745 178076903 /nfs/dbraw/zinc/07/69/03/178076903.db2.gz IXOSWKQULNIJHM-UHFFFAOYSA-N 0 0 293.773 4.179 40 0 CIABRN Cc1cc(Cl)ccc1C(=O)C(F)(F)C(F)(F)F ZINC000095916493 185030607 /nfs/dbraw/zinc/03/06/07/185030607.db2.gz HOIJXZCZORWQAE-UHFFFAOYSA-N 0 0 272.600 4.029 40 0 CIABRN CC(C)(C)OC(=O)N1CCC[C@H]1c1cccc(Cl)c1 ZINC000082610036 178125698 /nfs/dbraw/zinc/12/56/98/178125698.db2.gz PJOXXYYOBBEKHO-ZDUSSCGKSA-N 0 0 281.783 4.412 40 0 CIABRN CCOC(=O)[C@H](C)n1c(-c2ccccc2)cc2c1CCCC2 ZINC000095951503 185040135 /nfs/dbraw/zinc/04/01/35/185040135.db2.gz WDGNDOVTHISUBV-AWEZNQCLSA-N 0 0 297.398 4.158 40 0 CIABRN Cc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1 ZINC000096621747 185107871 /nfs/dbraw/zinc/10/78/71/185107871.db2.gz XMVFYJCPCXZDSS-UHFFFAOYSA-N 0 0 267.372 4.183 40 0 CIABRN CCOc1ccc(Cl)cc1CNc1ccccc1 ZINC000083450610 178465356 /nfs/dbraw/zinc/46/53/56/178465356.db2.gz RXLBKKPZQAVMHA-UHFFFAOYSA-N 0 0 261.752 4.351 40 0 CIABRN CC(C)(C)c1nc(Cl)cc(Nc2ccccc2)n1 ZINC000126432477 187239725 /nfs/dbraw/zinc/23/97/25/187239725.db2.gz GTMYXLIZLIQUHQ-UHFFFAOYSA-N 0 0 261.756 4.171 40 0 CIABRN CSC(=S)C(=CNc1ccccn1)c1ccccc1 ZINC000104266791 185948645 /nfs/dbraw/zinc/94/86/45/185948645.db2.gz UDZJYPSLNRXERD-QBFSEMIESA-N 0 0 286.425 4.225 40 0 CIABRN Cc1ccc(-c2noc(-c3cccnc3Cl)n2)c(C)c1 ZINC000089262751 179762677 /nfs/dbraw/zinc/76/26/77/179762677.db2.gz DUTFSMCJBZRPJU-UHFFFAOYSA-N 0 0 285.734 4.069 40 0 CIABRN Cc1ccc2c(c1)C=CC21CCN(C(=O)OC(C)(C)C)CC1 ZINC000091303143 180129376 /nfs/dbraw/zinc/12/93/76/180129376.db2.gz KRZLIHJCCINWTR-UHFFFAOYSA-N 0 0 299.414 4.291 40 0 CIABRN C[C@@]12C=CC=CC[C@@]1(C)C2(Br)Br ZINC000104928395 186033266 /nfs/dbraw/zinc/03/32/66/186033266.db2.gz NSLOLPLTKBXMJZ-RKDXNWHRSA-N 0 0 292.014 4.015 40 0 CIABRN Cc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)on1 ZINC000177695789 189064064 /nfs/dbraw/zinc/06/40/64/189064064.db2.gz NXDWISYPMNYBOH-UHFFFAOYSA-N 0 0 296.301 4.041 40 0 CIABRN CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1C ZINC000223990428 189740314 /nfs/dbraw/zinc/74/03/14/189740314.db2.gz NBTMWZKDFHQXDB-HNNXBMFYSA-N 0 0 297.398 4.193 40 0 CIABRN Cc1ccc(C)c(CC(=O)NC(C)(C)CC(C)(C)C)c1 ZINC000224391446 189742082 /nfs/dbraw/zinc/74/20/82/189742082.db2.gz MQUZEKZYWZCGGF-UHFFFAOYSA-N 0 0 275.436 4.177 40 0 CIABRN CCCOc1c(Br)cc(C(C)(C)C)cc1C=O ZINC000225276344 189745913 /nfs/dbraw/zinc/74/59/13/189745913.db2.gz UUNSQQOTXQNKEW-UHFFFAOYSA-N 0 0 299.208 4.348 40 0 CIABRN CC(C)CCNC(=O)CCc1ccc(Cl)cc1Cl ZINC000225371471 189748439 /nfs/dbraw/zinc/74/84/39/189748439.db2.gz JYQHCJZPYCNXEN-UHFFFAOYSA-N 0 0 288.218 4.088 40 0 CIABRN CCc1ccccc1Nc1ccc(C(=O)OC(C)C)cc1N ZINC000225419946 189750658 /nfs/dbraw/zinc/75/06/58/189750658.db2.gz XFMHSIPQZSIHBT-UHFFFAOYSA-N 0 0 298.386 4.140 40 0 CIABRN Cc1ccnc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1 ZINC000225479177 189753533 /nfs/dbraw/zinc/75/35/33/189753533.db2.gz XQXPCUABLVJMJP-CQSZACIVSA-N 0 0 299.443 4.054 40 0 CIABRN Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)nc1 ZINC000225478974 189753956 /nfs/dbraw/zinc/75/39/56/189753956.db2.gz IGFMRBQSRYCIGD-AWEZNQCLSA-N 0 0 299.443 4.054 40 0 CIABRN Cc1cc(C)c(C(=O)NCc2ccccc2Cl)cc1C ZINC000225643453 189760614 /nfs/dbraw/zinc/76/06/14/189760614.db2.gz AOLFHGFRYPDVNI-UHFFFAOYSA-N 0 0 287.790 4.195 40 0 CIABRN CCOc1ccccc1NC(=O)c1cc(C)c(C)cc1C ZINC000225638937 189760674 /nfs/dbraw/zinc/76/06/74/189760674.db2.gz CRTFBWRROAXHDY-UHFFFAOYSA-N 0 0 283.371 4.263 40 0 CIABRN CC[C@H](NC(=S)Nc1cccnc1)c1ccc(C)cc1C ZINC000225717399 189762614 /nfs/dbraw/zinc/76/26/14/189762614.db2.gz GXDVXCGGFCVHKT-INIZCTEOSA-N 0 0 299.443 4.136 40 0 CIABRN S=C(Nc1ccccc1)NC1(c2ccccc2)CCCC1 ZINC000225840040 189765867 /nfs/dbraw/zinc/76/58/67/189765867.db2.gz AMLYSKKVTJTWNU-UHFFFAOYSA-N 0 0 296.439 4.443 40 0 CIABRN Nc1cccc(-c2cnc(-c3cccc(Cl)c3)o2)c1 ZINC000226102834 189769636 /nfs/dbraw/zinc/76/96/36/189769636.db2.gz BUNSJQFVTJHCKW-UHFFFAOYSA-N 0 0 270.719 4.244 40 0 CIABRN CCCOc1ccc(NC(=O)C(F)(F)F)c2ccccc12 ZINC000225782998 189764068 /nfs/dbraw/zinc/76/40/68/189764068.db2.gz KOXGUFVOMLPGTA-UHFFFAOYSA-N 0 0 297.276 4.129 40 0 CIABRN Cc1cccc(NC(=S)NC2(C3CC3)CCCC2)c1 ZINC000225840856 189765666 /nfs/dbraw/zinc/76/56/66/189765666.db2.gz VGOXFULTGUPKSZ-UHFFFAOYSA-N 0 0 274.433 4.004 40 0 CIABRN O=C([O-])c1ccc(-c2ccc([C@H]3CCCCC[NH2+]3)cc2)cc1 ZINC000257286197 190026907 /nfs/dbraw/zinc/02/69/07/190026907.db2.gz PKRYCTFBPSMDEY-GOSISDBHSA-N 0 0 295.382 4.257 40 0 CIABRN O=C([O-])c1ccccc1-c1cccc([C@H]2CCCCC[NH2+]2)c1 ZINC000257342207 190037449 /nfs/dbraw/zinc/03/74/49/190037449.db2.gz ZNNYRJJDAQMUFR-GOSISDBHSA-N 0 0 295.382 4.257 40 0 CIABRN C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCCC[C@]43C)[C@H]1CCC2=O ZINC000257345791 190037633 /nfs/dbraw/zinc/03/76/33/190037633.db2.gz JBPKEBAGOTVAFP-NIIBMJJBSA-N 0 0 288.431 4.167 40 0 CIABRN CC[C@H](O)c1ccc2c(=O)c(-c3ccccc3F)coc2c1 ZINC000000122010 169543581 /nfs/dbraw/zinc/54/35/81/169543581.db2.gz NWQWVAFXILAZCT-INIZCTEOSA-N 0 0 298.313 4.043 40 0 CIABRN Cc1cccc(-c2nc(Cl)c3ccccc3n2)c1 ZINC000000145941 169553576 /nfs/dbraw/zinc/55/35/76/169553576.db2.gz BBGVISRBTNOTNV-UHFFFAOYSA-N 0 0 254.720 4.259 40 0 CIABRN C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccccc1Cl ZINC000000400204 169631137 /nfs/dbraw/zinc/63/11/37/169631137.db2.gz SRANOLNGPMVGMI-GHMZBOCLSA-N 0 0 266.772 4.135 40 0 CIABRN Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000000504629 169658191 /nfs/dbraw/zinc/65/81/91/169658191.db2.gz SRJKJQDMRJKRRG-IZZDOVSWSA-N 0 0 271.747 4.300 40 0 CIABRN C[C@]12C[C@H](CC(C)(C)C1)N(C(=O)Nc1ccccc1)C2 ZINC000000502488 169657549 /nfs/dbraw/zinc/65/75/49/169657549.db2.gz YPIMPQLYXBLNNK-YOEHRIQHSA-N 0 0 272.392 4.119 40 0 CIABRN CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2[nH]ccc2c1 ZINC000072221730 256705902 /nfs/dbraw/zinc/70/59/02/256705902.db2.gz ZWBPPULOWKDHKW-HNNXBMFYSA-N 0 0 286.375 4.240 40 0 CIABRN CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2ncccc2c1 ZINC000072221785 256706675 /nfs/dbraw/zinc/70/66/75/256706675.db2.gz HQWGWYHSUOHGAD-INIZCTEOSA-N 0 0 298.386 4.307 40 0 CIABRN COc1ccc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cc1 ZINC000038981695 256725217 /nfs/dbraw/zinc/72/52/17/256725217.db2.gz ZYLQYAXPYWOTOL-HNNXBMFYSA-N 0 0 291.391 4.157 40 0 CIABRN CC(=O)c1ccc(CCCCc2ccccc2)cc1 ZINC000001556064 256807694 /nfs/dbraw/zinc/80/76/94/256807694.db2.gz PHNIVZIOWCNIGW-UHFFFAOYSA-N 0 0 252.357 4.455 40 0 CIABRN CN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1 ZINC000020106862 256810228 /nfs/dbraw/zinc/81/02/28/256810228.db2.gz FREOWSSJGVECDX-FMIVXFBMSA-N 0 0 285.774 4.012 40 0 CIABRN Cc1cccc(C(C)C)c1NC(=O)Cc1ccccc1 ZINC000000563113 169669046 /nfs/dbraw/zinc/66/90/46/169669046.db2.gz WMUZLYRPLJTBHS-UHFFFAOYSA-N 0 0 267.372 4.300 40 0 CIABRN ClC1=CC[C@H](COc2ccc(Br)cc2)C1 ZINC000218819229 130770705 /nfs/dbraw/zinc/77/07/05/130770705.db2.gz RMWOOHANVVUDRM-VIFPVBQESA-N 0 0 287.584 4.361 40 0 CIABRN O=C(c1ccc2c(c1)CCCC2)N1CCCc2ccccc21 ZINC000017334804 134698134 /nfs/dbraw/zinc/69/81/34/134698134.db2.gz ZMYPEOMODGTEQS-UHFFFAOYSA-N 0 0 291.394 4.158 40 0 CIABRN 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/nfs/dbraw/zinc/06/00/67/567060067.db2.gz VJYVTIFLIMGHOJ-UHFFFAOYSA-N 0 0 285.387 4.405 40 0 CIABRN O=C(NC1CCCCC1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 ZINC000254557125 567072174 /nfs/dbraw/zinc/07/21/74/567072174.db2.gz HSTBSBDUGZHKMC-OFQRWUPVSA-N 0 0 279.424 4.404 40 0 CIABRN CCC[C@H](C)NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 ZINC000006946876 567075678 /nfs/dbraw/zinc/07/56/78/567075678.db2.gz KBQLQIKUDDIIMX-WDEREUQCSA-N 0 0 285.840 4.125 40 0 CIABRN Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1Cl ZINC000005795296 567075769 /nfs/dbraw/zinc/07/57/69/567075769.db2.gz BBOCAURSHDULLJ-UHFFFAOYSA-N 0 0 263.699 4.040 40 0 CIABRN COc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 ZINC000006953524 567076003 /nfs/dbraw/zinc/07/60/03/567076003.db2.gz JOPKVRRIBNHYIV-UHFFFAOYSA-N 0 0 298.367 4.268 40 0 CIABRN Cc1cccc(NC(=O)c2ccc(C)c(Cl)c2)c1 ZINC000005796039 567076624 /nfs/dbraw/zinc/07/66/24/567076624.db2.gz PKXXDBXZTPYOMY-UHFFFAOYSA-N 0 0 259.736 4.209 40 0 CIABRN COc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1 ZINC000006441143 567077488 /nfs/dbraw/zinc/07/74/88/567077488.db2.gz OZNQLFJMYFXPQU-SXGWCWSVSA-N 0 0 298.363 4.033 40 0 CIABRN Cc1ccc(NCc2ccc3c(c2)C[C@H](C)O3)cc1C ZINC000010299520 567080459 /nfs/dbraw/zinc/08/04/59/567080459.db2.gz DWQXNWRNEABAMS-AWEZNQCLSA-N 0 0 267.372 4.239 40 0 CIABRN O=C(NCCC1=CCCCC1)c1cccc(C(F)(F)F)c1 ZINC000028210463 567080810 /nfs/dbraw/zinc/08/08/10/567080810.db2.gz RZVBALAOASYEFW-UHFFFAOYSA-N 0 0 297.320 4.326 40 0 CIABRN C[C@@H]1Cc2cc(CNc3ccccc3Cl)ccc2O1 ZINC000010299579 567081254 /nfs/dbraw/zinc/08/12/54/567081254.db2.gz PKEIVGTVEWVDCM-LLVKDONJSA-N 0 0 273.763 4.276 40 0 CIABRN CCc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1 ZINC000010362684 567081483 /nfs/dbraw/zinc/08/14/83/567081483.db2.gz GIYCBSLZJVRGTP-UHFFFAOYSA-N 0 0 287.790 4.474 40 0 CIABRN C[C@@H]1Cc2cc(CNc3ccc(Cl)cc3)ccc2O1 ZINC000010299567 567082288 /nfs/dbraw/zinc/08/22/88/567082288.db2.gz PWGKPJYQFLJOIX-LLVKDONJSA-N 0 0 273.763 4.276 40 0 CIABRN CC(C)(C)c1ccc(CCC(=O)N2CCCCCC2)cc1 ZINC000010356850 567082609 /nfs/dbraw/zinc/08/26/09/567082609.db2.gz CDNBFBIJEMMGGT-UHFFFAOYSA-N 0 0 287.447 4.319 40 0 CIABRN Brc1ccc(N2CCc3ccccc3C2)cc1 ZINC000095915777 567084320 /nfs/dbraw/zinc/08/43/20/567084320.db2.gz NCGNJJRGLWENIQ-UHFFFAOYSA-N 0 0 288.188 4.012 40 0 CIABRN COC(=O)c1ccccc1Nc1cccc(Cl)c1C ZINC000032152349 567089054 /nfs/dbraw/zinc/08/90/54/567089054.db2.gz CNIPMLJEWLMTCO-UHFFFAOYSA-N 0 0 275.735 4.179 40 0 CIABRN CC(C)c1cc(N2CCC[C@H](C)C2)nc2c(O)cccc12 ZINC000685938482 567106102 /nfs/dbraw/zinc/10/61/02/567106102.db2.gz UPSKMFHWTOEKNY-ZDUSSCGKSA-N 0 0 284.403 4.300 40 0 CIABRN CC(C)(C)Oc1ccnc2ccc(Br)cc21 ZINC000685937699 567106236 /nfs/dbraw/zinc/10/62/36/567106236.db2.gz PFKVZBDLWONLBV-UHFFFAOYSA-N 0 0 280.165 4.175 40 0 CIABRN CCc1c(=O)c2c(C)cccc2[nH]c1-c1ccccc1 ZINC000685938530 567106598 /nfs/dbraw/zinc/10/65/98/567106598.db2.gz NAKICBVTSJOMNV-UHFFFAOYSA-N 0 0 263.340 4.066 40 0 CIABRN CC(C)c1cc(N2CCC(C)CC2)nc2c(N)cccc12 ZINC000685938579 567107034 /nfs/dbraw/zinc/10/70/34/567107034.db2.gz 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/nfs/dbraw/zinc/84/17/03/567841703.db2.gz MHMRCFFUKQJNJW-MJGOQNOKSA-N 0 0 291.394 4.448 40 0 CIABRN COc1cc2c(C)ncc(-c3ccccc3)c2cc1OC ZINC000001706018 567842080 /nfs/dbraw/zinc/84/20/80/567842080.db2.gz CBBPRAOIAJNYHI-UHFFFAOYSA-N 0 0 279.339 4.227 40 0 CIABRN Cc1cc2oc(=O)c(Cl)c(Cl)c2c(C)c1Cl ZINC000001722299 567842420 /nfs/dbraw/zinc/84/24/20/567842420.db2.gz GEDSDJKKACCVPG-UHFFFAOYSA-N 0 0 277.534 4.370 40 0 CIABRN O=C(c1ccccc1)c1ccc2cccc3c2c1CC3 ZINC000001723078 567842431 /nfs/dbraw/zinc/84/24/31/567842431.db2.gz NXBUPWOCJQZYCX-UHFFFAOYSA-N 0 0 258.320 4.169 40 0 CIABRN COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CCC[C@@H]2O ZINC000001713931 567842553 /nfs/dbraw/zinc/84/25/53/567842553.db2.gz GCSVNNSSUFCOCR-PMACEKPBSA-N 0 0 296.410 4.276 40 0 in-vitro CIABRN COc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@@H]1CCC[C@@H]2O ZINC000001713929 567842623 /nfs/dbraw/zinc/84/26/23/567842623.db2.gz NVNOGUBWHDSNGO-HSALFYBXSA-N 0 0 298.426 4.356 40 0 CIABRN CC(C)(C)NC(=O)Oc1ccc(-c2ccccc2)cc1 ZINC000001739893 567842999 /nfs/dbraw/zinc/84/29/99/567842999.db2.gz RVQRFMPBKYXDGO-UHFFFAOYSA-N 0 0 269.344 4.241 40 0 CIABRN CC(C)(C)c1cc2c(c(C(C)(C)O)c1)SOC2(C)C ZINC000001872037 567843837 /nfs/dbraw/zinc/84/38/37/567843837.db2.gz NWTYVHJCUSCEJX-UHFFFAOYSA-N 0 0 280.433 4.484 40 0 CIABRN CCCC[C@H](CC)COC(=O)C(Cl)(Cl)Cl ZINC000002045074 567844590 /nfs/dbraw/zinc/84/45/90/567844590.db2.gz WAXZCAPPOSIWTB-QMMMGPOBSA-N 0 0 275.603 4.116 40 0 CIABRN CCCCC[C@H]1CC1(Br)Br ZINC000002144914 567844787 /nfs/dbraw/zinc/84/47/87/567844787.db2.gz UQONUUXVHJXAIW-ZETCQYMHSA-N 0 0 270.008 4.073 40 0 CIABRN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O ZINC000002584369 567848902 /nfs/dbraw/zinc/84/89/02/567848902.db2.gz SJOXEWUZWQYCGL-WOSRLPQWSA-N 0 0 276.376 4.010 40 0 CIABRN CCOc1ccc(Cl)cc1C(=O)Nc1cccc(F)c1 ZINC000408585145 567852792 /nfs/dbraw/zinc/85/27/92/567852792.db2.gz BKXKBRISKNDXHI-UHFFFAOYSA-N 0 0 293.725 4.130 40 0 CIABRN Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 ZINC000003514872 567852800 /nfs/dbraw/zinc/85/28/00/567852800.db2.gz IPIRZLIJKPXXSG-GFCCVEGCSA-N 0 0 289.762 4.054 40 0 CIABRN CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1F ZINC000408585790 567852867 /nfs/dbraw/zinc/85/28/67/567852867.db2.gz IPNIRNHMZRYTLD-UHFFFAOYSA-N 0 0 293.725 4.130 40 0 CIABRN CSc1cccc(NC(=O)Cc2ccc(C)c(C)c2)c1 ZINC000003548748 567853223 /nfs/dbraw/zinc/85/32/23/567853223.db2.gz UVMNMLJEUXJRBL-UHFFFAOYSA-N 0 0 285.412 4.207 40 0 CIABRN CCOc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 ZINC000408588291 567853270 /nfs/dbraw/zinc/85/32/70/567853270.db2.gz VLXPNEVPBRHMRT-UHFFFAOYSA-N 0 0 293.725 4.130 40 0 CIABRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000003881403 567854204 /nfs/dbraw/zinc/85/42/04/567854204.db2.gz RAJWOBJTTGJROA-WZNAKSSCSA-N 0 0 288.431 4.167 40 0 endogenous,in-man CIABRN CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C2 ZINC000003953828 567854486 /nfs/dbraw/zinc/85/44/86/567854486.db2.gz ACTRLDZRLKIJEH-FXOMATFNSA-N 0 0 284.399 4.458 40 0 biogenic,in-vitro CIABRN CC1=C[C@@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@H]2C ZINC000003999232 567854589 /nfs/dbraw/zinc/85/45/89/567854589.db2.gz YCEDBHNMTCHTON-UBDCPRGSSA-N 0 0 285.431 4.288 40 0 CIABRN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)NC1CCCCC1)C2 ZINC000035193798 567856920 /nfs/dbraw/zinc/85/69/20/567856920.db2.gz GZQSSSPAIPVQJC-MRRJBJDNSA-N 0 0 279.424 4.260 40 0 CIABRN CCC[C@H]1O[C@@H](c2ccc(OCC)cc2)OC[C@@H]1CC ZINC000004775029 567859243 /nfs/dbraw/zinc/85/92/43/567859243.db2.gz QSGLERBNFNPYRB-XKQJLSEDSA-N 0 0 278.392 4.326 40 0 CIABRN CCc1cccc(NC(=S)NCCCc2ccccc2)c1 ZINC000007351598 567859934 /nfs/dbraw/zinc/85/99/34/567859934.db2.gz CEDIWPPJOQEOOI-UHFFFAOYSA-N 0 0 298.455 4.168 40 0 CIABRN CC(C)(C)c1ccc2c(c1)[nH]cc2-c1csc(N)n1 ZINC000408712474 567860157 /nfs/dbraw/zinc/86/01/57/567860157.db2.gz OPMSLEVMEJSYDD-UHFFFAOYSA-N 0 0 271.389 4.001 40 0 CIABRN Cc1ccc(C)c(CC(=O)Nc2cccc(C)c2C)c1 ZINC000010701076 567861703 /nfs/dbraw/zinc/86/17/03/567861703.db2.gz WPNBZUXBJIXEQP-UHFFFAOYSA-N 0 0 267.372 4.101 40 0 CIABRN C[C@@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21 ZINC000013216275 567865354 /nfs/dbraw/zinc/86/53/54/567865354.db2.gz VAGIBOBEIYQCAC-IUODEOHRSA-N 0 0 263.344 4.154 40 0 CIABRN CCOC(=O)[C@H]1CCCCC/C1=C\c1ccccc1 ZINC000013401822 567865965 /nfs/dbraw/zinc/86/59/65/567865965.db2.gz FEWAYVZBRCJBJQ-MDJJKAFGSA-N 0 0 258.361 4.213 40 0 CIABRN CCOc1ccc(C(=O)Nc2ccccc2CC)cc1C ZINC000013582270 567866844 /nfs/dbraw/zinc/86/68/44/567866844.db2.gz HICXADCWZFCIPM-UHFFFAOYSA-N 0 0 283.371 4.208 40 0 CIABRN C[C@@H](Sc1ccccc1)C(=O)N1CCCc2ccccc21 ZINC000013670279 567866984 /nfs/dbraw/zinc/86/69/84/567866984.db2.gz ZWBUDLPFWMLRPN-CQSZACIVSA-N 0 0 297.423 4.147 40 0 CIABRN C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C)C1 ZINC000013672750 567867016 /nfs/dbraw/zinc/86/70/16/567867016.db2.gz WQLFAMNGQTYKDZ-NWDGAFQWSA-N 0 0 297.851 4.079 40 0 CIABRN CCC[C@H](C)NC(=O)c1ccccc1CCc1ccccc1 ZINC000013688360 567867022 /nfs/dbraw/zinc/86/70/22/567867022.db2.gz VJSXWZXLAJXAEF-INIZCTEOSA-N 0 0 295.426 4.390 40 0 CIABRN C[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCCC1 ZINC000013688982 567867049 /nfs/dbraw/zinc/86/70/49/567867049.db2.gz AZPPBQNDMCHISF-AWEZNQCLSA-N 0 0 297.398 4.056 40 0 CIABRN Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 ZINC000013673576 567867124 /nfs/dbraw/zinc/86/71/24/567867124.db2.gz UYLUQRRLCVZBPP-MRXNPFEDSA-N 0 0 295.382 4.027 40 0 CIABRN CC(C)C(NC(=O)CCSCc1ccccc1)C(C)C ZINC000013687964 567867130 /nfs/dbraw/zinc/86/71/30/567867130.db2.gz LCSSFJDLEZUSEI-UHFFFAOYSA-N 0 0 293.476 4.107 40 0 CIABRN COc1cccc(NC(=O)/C=C\c2ccc(Cl)cc2)c1 ZINC000013719893 567867528 /nfs/dbraw/zinc/86/75/28/567867528.db2.gz RYAMDQKWNKKFHD-YFHOEESVSA-N 0 0 287.746 4.001 40 0 CIABRN Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1 ZINC000013787049 567868074 /nfs/dbraw/zinc/86/80/74/567868074.db2.gz AJPLEQXSAWKUJG-UHFFFAOYSA-N 0 0 276.792 4.457 40 0 CIABRN CCOc1ccc(NC(=O)c2ccccc2OC(C)C)cc1 ZINC000014663954 567869596 /nfs/dbraw/zinc/86/95/96/567869596.db2.gz LQGMTDGNRKAGDS-UHFFFAOYSA-N 0 0 299.370 4.125 40 0 CIABRN Clc1ccccc1NCc1cccc2[nH]ccc21 ZINC000015423571 567870594 /nfs/dbraw/zinc/87/05/94/567870594.db2.gz JCVNZKDOOXMPGE-UHFFFAOYSA-N 0 0 256.736 4.433 40 0 CIABRN Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)cc1 ZINC000016240975 567872129 /nfs/dbraw/zinc/87/21/29/567872129.db2.gz GJTKOJKWKHEZFT-AWEZNQCLSA-N 0 0 284.428 4.351 40 0 CIABRN CN(c1ncc(C(=O)c2ccccc2)s1)c1ccccc1 ZINC000016188828 567872142 /nfs/dbraw/zinc/87/21/42/567872142.db2.gz FSEUPRDOOLEHAU-UHFFFAOYSA-N 0 0 294.379 4.142 40 0 CIABRN COc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 ZINC000016227808 567872347 /nfs/dbraw/zinc/87/23/47/567872347.db2.gz PIQGBCBXALHQLK-UHFFFAOYSA-N 0 0 259.692 4.157 40 0 CIABRN O=C(Nc1cccc(Cl)c1)N1CC[C@H]2CCCC[C@@H]2C1 ZINC000016398947 567872712 /nfs/dbraw/zinc/87/27/12/567872712.db2.gz OTTOQRULADCMRZ-CHWSQXEVSA-N 0 0 292.810 4.384 40 0 CIABRN O=C(Nc1ccc(Cl)cc1)N1CC[C@@H]2CCCC[C@H]2C1 ZINC000016428327 567872729 /nfs/dbraw/zinc/87/27/29/567872729.db2.gz GSGFRNVOFJHTPD-STQMWFEESA-N 0 0 292.810 4.384 40 0 CIABRN CCCCOc1ccc(-c2csc(N=O)n2)cc1 ZINC000016639295 567873501 /nfs/dbraw/zinc/87/35/01/567873501.db2.gz WDFLKRUNRWUOEE-UHFFFAOYSA-N 0 0 262.334 4.387 40 0 CIABRN CCCOC(=O)/C=C\c1ccc(OCCC(C)C)cc1 ZINC000017326036 567875757 /nfs/dbraw/zinc/87/57/57/567875757.db2.gz JWPRLVGNMNVNNY-YFHOEESVSA-N 0 0 276.376 4.078 40 0 CIABRN COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1F ZINC000018114685 567876604 /nfs/dbraw/zinc/87/66/04/567876604.db2.gz QDIFOYFJQHQEHO-UHFFFAOYSA-N 0 0 293.725 4.048 40 0 CIABRN CC(=O)c1cn(-c2ccc(F)cc2)c2c1ccnc2Cl ZINC000019023205 567877004 /nfs/dbraw/zinc/87/70/04/567877004.db2.gz NKEGRVKMDYVAOY-UHFFFAOYSA-N 0 0 288.709 4.021 40 0 CIABRN Cc1ccc(C)c(CC(=O)N[C@@H](C)c2cc(C)ccc2C)c1 ZINC000020038032 567880431 /nfs/dbraw/zinc/88/04/31/567880431.db2.gz RNLAACNMJLFSAR-KRWDZBQOSA-N 0 0 295.426 4.340 40 0 CIABRN Cc1ccc(S[C@H](C)C(=O)N(C)C2CCCCC2)cc1 ZINC000020048509 567880443 /nfs/dbraw/zinc/88/04/43/567880443.db2.gz QYLHSKXAGSQZKE-CQSZACIVSA-N 0 0 291.460 4.267 40 0 CIABRN Cc1ccc([C@@H](C)NC(=O)Cc2ccc(C)c(C)c2)cc1 ZINC000020044199 567880474 /nfs/dbraw/zinc/88/04/74/567880474.db2.gz PAVVVGIKJZLXBL-MRXNPFEDSA-N 0 0 281.399 4.032 40 0 CIABRN Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1C ZINC000020044783 567880547 /nfs/dbraw/zinc/88/05/47/567880547.db2.gz LAURCYQNLXNEPS-MRXNPFEDSA-N 0 0 297.398 4.326 40 0 CIABRN Cc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1 ZINC000020036269 567880580 /nfs/dbraw/zinc/88/05/80/567880580.db2.gz XAOOADPBAHJRDS-HNNXBMFYSA-N 0 0 283.371 4.018 40 0 CIABRN CC[C@@H](NC(=O)c1ccc(OC(C)C)cc1)c1ccccc1 ZINC000020106380 567880895 /nfs/dbraw/zinc/88/08/95/567880895.db2.gz KISAMMQJIORLKC-GOSISDBHSA-N 0 0 297.398 4.355 40 0 CIABRN C/C=C/[C@]1(OC(=O)c2ccccc2)C[C@H]2CCCC[C@@H]21 ZINC000033937585 567887083 /nfs/dbraw/zinc/88/70/83/567887083.db2.gz STSGVNZJFQQJBS-BMFYBJJMSA-N 0 0 270.372 4.368 40 0 CIABRN CC[C@H](NC(=O)[C@H](C)Oc1ccc(C)cc1)c1ccccc1 ZINC000036562673 567889245 /nfs/dbraw/zinc/88/92/45/567889245.db2.gz MZCCJLGDNFLGJY-YJBOKZPZSA-N 0 0 297.398 4.030 40 0 CIABRN CC[C@@H](NC(=O)[C@H](C)Oc1ccc(C)cc1)c1ccccc1 ZINC000036562675 567889296 /nfs/dbraw/zinc/88/92/96/567889296.db2.gz MZCCJLGDNFLGJY-MAUKXSAKSA-N 0 0 297.398 4.030 40 0 CIABRN COc1cccc2cc(C(=O)Nc3cc(F)ccc3C)oc21 ZINC000075484849 567890243 /nfs/dbraw/zinc/89/02/43/567890243.db2.gz IRNJAOFWRRDOKL-UHFFFAOYSA-N 0 0 299.301 4.141 40 0 CIABRN CCSc1ccccc1NC(=O)Cc1ccccc1F ZINC000048803812 567892884 /nfs/dbraw/zinc/89/28/84/567892884.db2.gz AJAQXHAFYZXXCX-UHFFFAOYSA-N 0 0 289.375 4.119 40 0 CIABRN Clc1ccc(Cl)c(CNc2cccnc2)c1 ZINC000083394481 567893209 /nfs/dbraw/zinc/89/32/09/567893209.db2.gz KYFCVUZTMXTWOX-UHFFFAOYSA-N 0 0 253.132 4.001 40 0 CIABRN CCSc1ccccc1NC(=O)Cc1ccc(F)cc1 ZINC000055703750 567894474 /nfs/dbraw/zinc/89/44/74/567894474.db2.gz DBZBJWRCNIROOT-UHFFFAOYSA-N 0 0 289.375 4.119 40 0 CIABRN CC(C)C[C@H](NC(=O)C1CCCC1)c1ccccc1 ZINC000057463419 567894861 /nfs/dbraw/zinc/89/48/61/567894861.db2.gz UYGAIYPRKCGQRR-INIZCTEOSA-N 0 0 259.393 4.080 40 0 CIABRN CCCC[C@@H](CC)CNC(=O)CSc1ccccc1 ZINC000059014306 567896203 /nfs/dbraw/zinc/89/62/03/567896203.db2.gz AJCZGLVEVDFEMS-CQSZACIVSA-N 0 0 279.449 4.111 40 0 CIABRN Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2)cc1C ZINC000059351143 567896289 /nfs/dbraw/zinc/89/62/89/567896289.db2.gz GZQSQDAAEXAWNT-YBHKSSGVSA-N 0 0 279.383 4.194 40 0 CIABRN COc1ccc(/C=C/C(=O)NC(C)(C)CC(C)(C)C)cc1 ZINC000059240784 567896355 /nfs/dbraw/zinc/89/63/55/567896355.db2.gz RPOMYGZWRGGTJM-FMIVXFBMSA-N 0 0 289.419 4.039 40 0 CIABRN O=Cc1cc(-c2cc(Cl)ccc2Cl)ccc1O ZINC000065342039 567896953 /nfs/dbraw/zinc/89/69/53/567896953.db2.gz PODXNEJTQOYRCU-UHFFFAOYSA-N 0 0 267.111 4.179 40 0 CIABRN Cc1c(Cl)c(Br)ccc1Br ZINC000063339646 567897588 /nfs/dbraw/zinc/89/75/88/567897588.db2.gz FTQQPQNDEZNBJI-UHFFFAOYSA-N 0 0 284.378 4.173 40 0 CIABRN Clc1cc(C2CCCC2)nc(-c2ccccc2)n1 ZINC000096524133 567897899 /nfs/dbraw/zinc/89/78/99/567897899.db2.gz FFQRITGWMMIVMK-UHFFFAOYSA-N 0 0 258.752 4.455 40 0 CIABRN Clc1cccc2cc(Br)c(Cl)nc12 ZINC000096515803 567897901 /nfs/dbraw/zinc/89/79/01/567897901.db2.gz SGXYUICTXXIROV-UHFFFAOYSA-N 0 0 276.948 4.304 40 0 CIABRN Cc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1 ZINC000064219938 567897927 /nfs/dbraw/zinc/89/79/27/567897927.db2.gz GZOCQUYNADBWMF-UHFFFAOYSA-N 0 0 270.715 4.422 40 0 CIABRN CCc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1 ZINC000096531244 567898262 /nfs/dbraw/zinc/89/82/62/567898262.db2.gz WSUGCTDTJNQWMP-OAHLLOKOSA-N 0 0 273.763 4.448 40 0 CIABRN CCc1ccc([C@H]2COc3cc(C)ccc3N2)cc1 ZINC000096531348 567898333 /nfs/dbraw/zinc/89/83/33/567898333.db2.gz ZNRJAJBILDIMMM-MRXNPFEDSA-N 0 0 253.345 4.103 40 0 CIABRN Cc1ccc(-c2cn3cccc(Br)c3n2)cc1 ZINC000136554625 567899542 /nfs/dbraw/zinc/89/95/42/567899542.db2.gz RGCHGHYNUHRZRV-UHFFFAOYSA-N 0 0 287.160 4.072 40 0 CIABRN Clc1cc(-c2ccccc2Cl)nc(C2CC2)n1 ZINC000126748553 567899562 /nfs/dbraw/zinc/89/95/62/567899562.db2.gz VNQBJVOOOJUTSW-UHFFFAOYSA-N 0 0 265.143 4.328 40 0 CIABRN Cc1cc(Br)cn2cc(-c3ccsc3)nc12 ZINC000129831472 567899670 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