smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NC(=O)/C=C/c1ccnn1CC)c1ccccc1O ZINC000095445923 650973101 /nfs/dbraw/zinc/97/31/01/650973101.db2.gz MBRZFFNCTTXPGL-FEAKQIBJSA-N 0 0 299.374 2.889 50 10 CFCARN CN(CCCO[C@H]1CCCCO1)c1ccc2c(c1)OCO2 ZINC000170595559 348055150 /nfs/dbraw/zinc/05/51/50/348055150.db2.gz IAAOXFZTNBWZLM-INIZCTEOSA-N 0 0 293.363 2.785 50 10 CFCARN Oc1ccc(CCNc2ncnc3cccc(F)c32)cc1O ZINC000170020545 540551866 /nfs/dbraw/zinc/55/18/66/540551866.db2.gz UGQXOIKZXKAFBG-UHFFFAOYSA-N 0 0 299.305 2.835 50 10 CFCARN Cn1c2ccccc2nc1CCc1ccc(N)cc1 ZINC000000189313 371553300 /nfs/dbraw/zinc/55/33/00/371553300.db2.gz UYYUYDDKLNGZQL-UHFFFAOYSA-N 0 0 251.333 2.941 50 10 CFCARN CCC[N@@H+](Cc1cc([N+](=O)[O-])ccc1[O-])CC1CC1 ZINC000000219725 371561294 /nfs/dbraw/zinc/56/12/94/371561294.db2.gz AEGQLUZRQHURJX-UHFFFAOYSA-N 0 0 264.325 2.922 50 10 CFCARN Nc1ccc(CCc2nc3cc(N)ccc3o2)cc1 ZINC000000241753 371566408 /nfs/dbraw/zinc/56/64/08/371566408.db2.gz FRQHRMYHNCCGGV-UHFFFAOYSA-N 0 0 253.305 2.777 50 10 CFCARN CC(=O)Nc1ccc(NCc2ccccc2O)cc1 ZINC000000257151 371570199 /nfs/dbraw/zinc/57/01/99/371570199.db2.gz YAEFACLGXQYJGQ-UHFFFAOYSA-N 0 0 256.305 2.963 50 10 CFCARN O=S(=O)(Nc1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000000285135 371578104 /nfs/dbraw/zinc/57/81/04/371578104.db2.gz MILGMZVNWOEDPJ-UHFFFAOYSA-N 0 0 283.736 2.846 50 10 CFCARN Oc1ccc(Cl)cc1C1=NN[C@H](c2cccnc2)C1 ZINC000000529496 371635518 /nfs/dbraw/zinc/63/55/18/371635518.db2.gz SVETYCVPJQIWFK-LBPRGKRZSA-N 0 0 273.723 2.879 50 10 CFCARN CSc1ccccc1N1C(=O)CSC1=S ZINC000001045134 371657649 /nfs/dbraw/zinc/65/76/49/371657649.db2.gz PZNWUAXWKUSVAZ-UHFFFAOYSA-N 0 0 255.389 2.773 50 10 CFCARN CC(C)(C)Nc1ccc(C=C2C(=O)OC(C)(C)OC2=O)o1 ZINC000002532408 371733219 /nfs/dbraw/zinc/73/32/19/371733219.db2.gz RYVVSHFERQUPIE-UHFFFAOYSA-N 0 0 293.319 2.710 50 10 CFCARN CCO/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000001606267 371686859 /nfs/dbraw/zinc/68/68/59/371686859.db2.gz DTVWTTUWEBMFOD-LUAWRHEFSA-N 0 0 279.386 2.925 50 10 CFCARN Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000003132327 371775555 /nfs/dbraw/zinc/77/55/55/371775555.db2.gz JWRFKIOVIXSJAH-UHFFFAOYSA-N 0 0 269.256 2.969 50 10 CFCARN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N)cc2)c1 ZINC000003268478 371787317 /nfs/dbraw/zinc/78/73/17/371787317.db2.gz AFMXMJFXCFMOSX-UHFFFAOYSA-N 0 0 276.361 2.686 50 10 CFCARN CN(C)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000003880337 371822012 /nfs/dbraw/zinc/82/20/12/371822012.db2.gz FCWBHVZCSYIWHX-UHFFFAOYSA-N 0 0 251.285 2.528 50 10 CFCARN O=CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1 ZINC000005234837 371881053 /nfs/dbraw/zinc/88/10/53/371881053.db2.gz WYKSCGDOEFCOGO-INIZCTEOSA-N 0 0 266.300 2.700 50 10 CFCARN COc1ccc(OC)c(/C=C2/SC(=S)N(C)C2=O)c1 ZINC000012416518 371962668 /nfs/dbraw/zinc/96/26/68/371962668.db2.gz RRGLKCJMZOEZAT-YRNVUSSQSA-N 0 0 295.385 2.535 50 10 CFCARN O=C1N[C@@H](c2cc(Cl)ccc2O)Nc2ccccc21 ZINC000012537274 371972666 /nfs/dbraw/zinc/97/26/66/371972666.db2.gz HLEDWQZXCJNHFP-ZDUSSCGKSA-N 0 0 274.707 2.900 50 10 CFCARN COc1cccc([C@@H]2Nc3ccccc3C(=O)N2C)c1O ZINC000015249286 372081926 /nfs/dbraw/zinc/08/19/26/372081926.db2.gz YMMOVOFQZGHWNH-OAHLLOKOSA-N 0 0 284.315 2.597 50 10 CFCARN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]C[C@@H]1CCCO1 ZINC000019963760 372217637 /nfs/dbraw/zinc/21/76/37/372217637.db2.gz VTRCPQDFPBFTBM-JTQLQIEISA-N 0 0 276.163 2.968 50 10 CFCARN CC(C)(C)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000028333119 372363607 /nfs/dbraw/zinc/36/36/07/372363607.db2.gz GVNAHLWEVMUIII-UHFFFAOYSA-N 0 0 260.381 2.949 50 10 CFCARN Nc1ccc(Cn2cnc(C(=O)Nc3ccccc3)c2)cc1 ZINC000071775335 374223183 /nfs/dbraw/zinc/22/31/83/374223183.db2.gz RCLJWEDRVBMVID-UHFFFAOYSA-N 0 0 292.342 2.766 50 10 CFCARN CC[C@@H](NC(=O)c1ccn2ccnc2c1)c1ccccc1O ZINC000095445922 375452253 /nfs/dbraw/zinc/45/22/53/375452253.db2.gz DNEBYIQLONRDOW-CQSZACIVSA-N 0 0 295.342 2.921 50 10 CFCARN O=C1NN=C(C(F)(F)F)C1=CNc1ccc(Cl)cc1 ZINC000100408785 375620865 /nfs/dbraw/zinc/62/08/65/375620865.db2.gz HHDUEQMJFQUXEV-YVMONPNESA-N 0 0 289.644 2.684 50 10 CFCARN Cn1c(-c2ccc(O)c(O)c2)cs/c1=N\c1ccccn1 ZINC000101717171 375652226 /nfs/dbraw/zinc/65/22/26/375652226.db2.gz WGYODEQYWMFBEV-ICFOKQHNSA-N 0 0 299.355 2.792 50 10 CFCARN c1[nH]nc2ncnc(NCc3ccc(N4CCCC4)cc3)c12 ZINC000048325407 412900869 /nfs/dbraw/zinc/90/08/69/412900869.db2.gz OBVGNMIIIYBESI-UHFFFAOYSA-N 0 0 294.362 2.565 50 10 CFCARN Cc1cc(N(C)C)ccc1CNC(=O)CCc1ccccn1 ZINC000115280987 412992478 /nfs/dbraw/zinc/99/24/78/412992478.db2.gz OSRHGCOGKLSOJN-UHFFFAOYSA-N 0 0 297.402 2.705 50 10 CFCARN COc1ccc(O)c(C2=NN[C@H](c3ccccc3F)C2)c1 ZINC000000539436 169664840 /nfs/dbraw/zinc/66/48/40/169664840.db2.gz FTNCYYBOELDHNQ-AWEZNQCLSA-N 0 0 286.306 2.979 50 10 CFCARN CCN1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000001518723 169711362 /nfs/dbraw/zinc/71/13/62/169711362.db2.gz CRSOOYGTUYGUSS-YFHOEESVSA-N 0 0 265.359 2.613 50 10 CFCARN Cc1cc(O)ccc1NS(=O)(=O)c1cc(F)ccc1C ZINC000078005186 393703426 /nfs/dbraw/zinc/70/34/26/393703426.db2.gz WHKDUBQXGRORMK-UHFFFAOYSA-N 0 0 295.335 2.949 50 10 CFCARN O=C(NCc1ccco1)NCc1ccc(N2CC=CC2)cc1 ZINC000101225433 397593348 /nfs/dbraw/zinc/59/33/48/397593348.db2.gz XQQSJLHJMQHFOJ-UHFFFAOYSA-N 0 0 297.358 2.655 50 10 CFCARN C[C@H](O)[C@@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)[O-] ZINC000005529615 170109380 /nfs/dbraw/zinc/10/93/80/170109380.db2.gz LXFPQDBIOAGAGA-ZUZCIYMTSA-N 0 0 296.326 2.634 50 10 CFCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccco1 ZINC000005824278 170144491 /nfs/dbraw/zinc/14/44/91/170144491.db2.gz CAMIVHFKYZRBQO-MDWZMJQESA-N 0 0 289.331 2.608 50 10 CFCARN COc1cc(C(=O)NCc2ccc(N(C)C)cc2)ccc1C ZINC000007243653 170273447 /nfs/dbraw/zinc/27/34/47/170273447.db2.gz XEVQIJYIHFJGIV-UHFFFAOYSA-N 0 0 298.386 3.000 50 10 CFCARN C[C@@H]1C[C@@H]1c1ccc(C=C2SC(=S)NC2=O)o1 ZINC000008117281 170319836 /nfs/dbraw/zinc/31/98/36/170319836.db2.gz MLGAUACWGHSKQL-ORRWNSOMSA-N 0 0 265.359 2.892 50 10 CFCARN O=C1/C(=C/c2cccnc2)SC(=S)N1c1cccnc1 ZINC000012595851 170499736 /nfs/dbraw/zinc/49/97/36/170499736.db2.gz GCULJEQYMYUVOG-GHXNOFRVSA-N 0 0 299.380 2.882 50 10 CFCARN COC(=O)Cn1c(-c2ccc(C)cc2)cnc1SC ZINC000044085287 175141067 /nfs/dbraw/zinc/14/10/67/175141067.db2.gz VOPNCQFIKXBBGY-UHFFFAOYSA-N 0 0 276.361 2.753 50 10 CFCARN CCN1C(=O)C(=C2C(=O)Nc3ccccc32)SC1=S ZINC000001517862 276145426 /nfs/dbraw/zinc/14/54/26/276145426.db2.gz ZUIHIHMRYNPFPW-KTKRTIGZSA-N 0 0 290.369 2.880 50 10 CFCARN CCN1c2ccccc2C=C/C1=C1/OC(=S)N(C)C1=O ZINC000000285368 276254846 /nfs/dbraw/zinc/25/48/46/276254846.db2.gz MVZSPWRLLAHZIO-SEYXRHQNSA-N 0 0 286.356 2.525 50 10 CFCARN CCOC(=O)[C@@H]1Nc2ccc(F)cc2[C@@H]2C=CC[C@H]21 ZINC000012138191 276290229 /nfs/dbraw/zinc/29/02/29/276290229.db2.gz KUJYFFKMYKZTTF-JTNHKYCSSA-N 0 0 261.296 2.843 50 10 CFCARN CN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=S ZINC000033291514 277005666 /nfs/dbraw/zinc/00/56/66/277005666.db2.gz SQITYVRNRUTLEY-LUAWRHEFSA-N 0 0 294.426 2.888 50 10 CFCARN CC(C)c1ccc(/C=C2/SC(=S)N(CO)C2=O)cc1 ZINC000002068490 278021436 /nfs/dbraw/zinc/02/14/36/278021436.db2.gz FKLFWGMWBFFWIZ-KPKJPENVSA-N 0 0 293.413 2.961 50 10 CFCARN CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O ZINC000007616075 278074918 /nfs/dbraw/zinc/07/49/18/278074918.db2.gz YEUOAHVIBOUYJQ-ZDUSSCGKSA-N 0 0 270.288 2.683 50 10 CFCARN Cc1nn(C)c(C)c1/C=C\C(=O)N1CCc2ccccc21 ZINC000096619924 185107881 /nfs/dbraw/zinc/10/78/81/185107881.db2.gz PTVLUUXITKYWND-HJWRWDBZSA-N 0 0 281.359 2.639 50 10 CFCARN CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1 ZINC000100076964 185704015 /nfs/dbraw/zinc/70/40/15/185704015.db2.gz AQIIYOOEJQOCQO-UHFFFAOYSA-N 0 0 279.339 2.991 50 10 CFCARN CCCC(=O)C(CC)=C(O)C(=O)[C@H](CC)C(=O)CCC ZINC000198718548 348151338 /nfs/dbraw/zinc/15/13/38/348151338.db2.gz LLKDHUQTHUYPJE-VXGBXAGGSA-N 0 0 282.380 2.915 50 10 CFCARN COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3COC2=O ZINC000618256824 352740043 /nfs/dbraw/zinc/74/00/43/352740043.db2.gz MGOSSSBVFGIVIE-SECBINFHSA-N 0 0 261.321 2.915 50 10 CFCARN CN(C)c1ccc(/C=C2/N=C(c3ccco3)OC2=O)cc1 ZINC000000051547 371517254 /nfs/dbraw/zinc/51/72/54/371517254.db2.gz LOMXCPKWRVIZDN-JLHYYAGUSA-N 0 0 282.299 2.690 50 10 CFCARN CC1(C)OC(=O)C(=Cc2ccc(Cl)s2)C(=O)O1 ZINC000000109538 371532409 /nfs/dbraw/zinc/53/24/09/371532409.db2.gz OHQXZEHBLNBVDP-UHFFFAOYSA-N 0 0 272.709 2.621 50 10 CFCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(N)c1 ZINC000000109044 371532924 /nfs/dbraw/zinc/53/29/24/371532924.db2.gz WHNOPTHUJZZRQS-WJDWOHSUSA-N 0 0 292.342 2.987 50 10 CFCARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)ccc2C)c1 ZINC000000125827 371537327 /nfs/dbraw/zinc/53/73/27/371537327.db2.gz IEPOURHPSUPAOX-UHFFFAOYSA-N 0 0 287.315 2.667 50 10 CFCARN CSc1ccccc1C(=O)N1CCSCC1 ZINC000000172824 371550179 /nfs/dbraw/zinc/55/01/79/371550179.db2.gz XIDHCRJRMICVCL-UHFFFAOYSA-N 0 0 253.392 2.598 50 10 CFCARN Cc1cc(C)c(N=CC2C(=O)OC(C)(C)OC2=O)c(C)c1 ZINC000000215662 371560826 /nfs/dbraw/zinc/56/08/26/371560826.db2.gz ZGIXICGRXGBPMZ-UHFFFAOYSA-N 0 0 289.331 2.744 50 10 CFCARN COc1ccc(C2=NN[C@@H](c3ccccc3)C2)c(O)c1 ZINC000000348699 371593110 /nfs/dbraw/zinc/59/31/10/371593110.db2.gz JGHLMHJQDFMBTP-CQSZACIVSA-N 0 0 268.316 2.840 50 10 CFCARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC ZINC000001024518 371658043 /nfs/dbraw/zinc/65/80/43/371658043.db2.gz GCWVPGIGCUIXEH-YFHOEESVSA-N 0 0 295.385 2.535 50 10 CFCARN O=C1CSC(=S)N1c1c(F)cccc1Cl ZINC000001045878 371658636 /nfs/dbraw/zinc/65/86/36/371658636.db2.gz UFRQPJKESLMTDW-UHFFFAOYSA-N 0 0 261.730 2.844 50 10 CFCARN CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1 ZINC000001648377 371691932 /nfs/dbraw/zinc/69/19/32/371691932.db2.gz AVFUVYIDYFXFSX-UHFFFAOYSA-N 0 0 296.370 2.884 50 10 CFCARN CN(CCO)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 ZINC000003305959 371788818 /nfs/dbraw/zinc/78/88/18/371788818.db2.gz OECWGVYLHMPTHT-FOWTUZBSSA-N 0 0 294.354 2.608 50 10 CFCARN COc1ccc(C=C2SC(=O)NC2=S)cc1OC ZINC000013496623 372030367 /nfs/dbraw/zinc/03/03/67/372030367.db2.gz UNLUXMVRBXQCJB-POHAHGRESA-N 0 0 281.358 2.829 50 10 CFCARN CC1(C)OC(=O)C(C=Nc2ccc3ccccc3c2)C(=O)O1 ZINC000013627440 372036509 /nfs/dbraw/zinc/03/65/09/372036509.db2.gz AJAPIFQDNRAUBY-UHFFFAOYSA-N 0 0 297.310 2.972 50 10 CFCARN CCOc1cccc(CNc2ccc(C(N)=O)cc2)c1O ZINC000019911419 372208404 /nfs/dbraw/zinc/20/84/04/372208404.db2.gz UDDWAKMZUFITJS-UHFFFAOYSA-N 0 0 286.331 2.502 50 10 CFCARN COc1ccc2c(c1)CCCN2Cc1nc(C2CC2)no1 ZINC000029455669 372379011 /nfs/dbraw/zinc/37/90/11/372379011.db2.gz YGLBQXDSOZCPHU-UHFFFAOYSA-N 0 0 285.347 2.908 50 10 CFCARN Cc1ccn2cc(C(=O)N(C)Cc3ccccc3O)nc2c1 ZINC000042117175 372873658 /nfs/dbraw/zinc/87/36/58/372873658.db2.gz UKLDFLAFVKDEAC-UHFFFAOYSA-N 0 0 295.342 2.621 50 10 CFCARN CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)NC1CC1 ZINC000058264976 373639304 /nfs/dbraw/zinc/63/93/04/373639304.db2.gz OCZMEEJERJXEGR-UHFFFAOYSA-N 0 0 275.396 2.835 50 10 CFCARN CCC(=O)NCc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000071384720 374215971 /nfs/dbraw/zinc/21/59/71/374215971.db2.gz HJJRYNBPBKGLML-CYBMUJFWSA-N 0 0 260.381 2.949 50 10 CFCARN O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12 ZINC000097439024 375559699 /nfs/dbraw/zinc/55/96/99/375559699.db2.gz JJAXTFSPCLZPIW-UHFFFAOYSA-N 0 0 270.240 2.577 50 10 in-vitro CFCARN CC(=O)C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000100139323 375614711 /nfs/dbraw/zinc/61/47/11/375614711.db2.gz IBDVNNAPRVBIRI-FLIBITNWSA-N 0 0 273.317 2.851 50 10 CFCARN O=C1NN=CC1=CNc1ccc(Oc2ccccc2)cc1 ZINC000100329368 375619488 /nfs/dbraw/zinc/61/94/88/375619488.db2.gz CPAGAGPFFPKQTA-BENRWUELSA-N 0 0 279.299 2.890 50 10 CFCARN CCCNC=C1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100040890 375611824 /nfs/dbraw/zinc/61/18/24/375611824.db2.gz XCBXXROJEDWVFW-GXDHUFHOSA-N 0 0 257.337 2.601 50 10 CFCARN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000000149849 169555140 /nfs/dbraw/zinc/55/51/40/169555140.db2.gz MRIZYDSZRRRMPI-HNNXBMFYSA-N 0 0 267.332 2.607 50 10 CFCARN CCn1nccc1/C=C1/SC(=S)N(C(C)C)C1=O ZINC000002787183 393453315 /nfs/dbraw/zinc/45/33/15/393453315.db2.gz FUXLMBKNELIYNH-JXMROGBWSA-N 0 0 281.406 2.513 50 10 CFCARN CCCCS(=O)(=O)N[C@@H](CC)c1ccccc1O ZINC000096417501 393825759 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171011886 /nfs/dbraw/zinc/01/18/86/171011886.db2.gz ZEYWUKNUGIIARQ-UHFFFAOYSA-N 0 0 289.206 2.884 50 10 CFCARN COc1ccc(C2=NN[C@@H](c3ccccc3O)C2)cc1OC ZINC000072332565 176370528 /nfs/dbraw/zinc/37/05/28/176370528.db2.gz VMGDLRHVBDXJSL-CQSZACIVSA-N 0 0 298.342 2.848 50 10 CFCARN CCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C ZINC000005795142 276145561 /nfs/dbraw/zinc/14/55/61/276145561.db2.gz LPHDFOJHKCNDHM-LCYFTJDESA-N 0 0 289.306 2.518 50 10 CFCARN CCCN1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000005694930 276256836 /nfs/dbraw/zinc/25/68/36/276256836.db2.gz QXAZOMDGGRSJGD-CSKARUKUSA-N 0 0 264.375 2.693 50 10 CFCARN CN1C(=O)/C(=C/C=C\c2ccco2)SC1=S ZINC000006001619 276871551 /nfs/dbraw/zinc/87/15/51/276871551.db2.gz TXSBXVQHBRKRBC-ZOSQJABWSA-N 0 0 251.332 2.667 50 10 CFCARN COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000013548772 277399188 /nfs/dbraw/zinc/39/91/88/277399188.db2.gz FKFMMSOHYHLUCK-JXMROGBWSA-N 0 0 265.359 2.526 50 10 CFCARN COc1ccc(C=C2SC(=O)NC2=S)cc1 ZINC000013658668 277399209 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OCCc1ccc(/N=N/Nc2ccc(CCO)cc2)cc1 ZINC000004530025 371862584 /nfs/dbraw/zinc/86/25/84/371862584.db2.gz XXXDVVDMXVSUEP-UHFFFAOYSA-N 0 0 285.347 2.867 50 10 CFCARN CN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000004596648 371866232 /nfs/dbraw/zinc/86/62/32/371866232.db2.gz CNPHAXKQIXUQDS-RMKNXTFCSA-N 0 0 253.323 2.657 50 10 CFCARN CCOC(=O)[C@@H]1Nc2ccc(F)cc2[C@H]2C=CC[C@@H]21 ZINC000012404101 371959997 /nfs/dbraw/zinc/95/99/97/371959997.db2.gz KUJYFFKMYKZTTF-COPLHBTASA-N 0 0 261.296 2.843 50 10 CFCARN O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1O ZINC000012375280 371954893 /nfs/dbraw/zinc/95/48/93/371954893.db2.gz KTPHYICBZVGNPX-RAXLEYEMSA-N 0 0 288.372 2.848 50 10 CFCARN Cc1cccc(C)c1OCC(=O)Nc1ccc(N)cc1 ZINC000019736468 372181935 /nfs/dbraw/zinc/18/19/35/372181935.db2.gz ZVYCBRBAZQEZTM-UHFFFAOYSA-N 0 0 270.332 2.903 50 10 CFCARN O=[P@@H]([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1O ZINC000020518768 372239933 /nfs/dbraw/zinc/23/99/33/372239933.db2.gz TZZIAOCMNWAYIC-CQSZACIVSA-N 0 0 277.260 2.648 50 10 CFCARN 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Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 ZINC000000008695 283663130 /nfs/dbraw/zinc/66/31/30/283663130.db2.gz DRZDMSPFGPTPER-UHFFFAOYSA-N 0 0 272.691 2.723 50 10 CFCARN O=C1OC(c2ccccc2)=C/C1=C/N1CCCCC1 ZINC000000174917 371549586 /nfs/dbraw/zinc/54/95/86/371549586.db2.gz ITRRGNBLUOEBKF-OWBHPGMISA-N 0 0 255.317 2.954 50 10 CFCARN O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1 ZINC000000186764 371552769 /nfs/dbraw/zinc/55/27/69/371552769.db2.gz TZRNJQYCOSMOJS-UHFFFAOYSA-N 0 0 254.241 2.871 50 10 biogenic,in-vitro CFCARN Cc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1Cl ZINC000000342774 371591165 /nfs/dbraw/zinc/59/11/65/371591165.db2.gz GPHWIWWCAOXNJU-UHFFFAOYSA-N 0 0 295.722 2.780 50 10 CFCARN COc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000000361243 371593888 /nfs/dbraw/zinc/59/38/88/371593888.db2.gz NSTWIJUACGHBIU-UHFFFAOYSA-N 0 0 293.344 2.510 50 10 CFCARN CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001416029 371673516 /nfs/dbraw/zinc/67/35/16/371673516.db2.gz UWAJFPFIPIAGLR-WDZFZDKYSA-N 0 0 293.369 2.636 50 10 CFCARN CCO/C=C1/SC(=S)N(c2ccccc2OC)C1=O ZINC000002170499 371718963 /nfs/dbraw/zinc/71/89/63/371718963.db2.gz KIUXBQAWUVLCLK-DHZHZOJOSA-N 0 0 295.385 2.938 50 10 CFCARN O=C1CSC(=S)N1Cc1ccccc1Cl ZINC000001664690 371692041 /nfs/dbraw/zinc/69/20/41/371692041.db2.gz HHFTUWAYDHNTGB-UHFFFAOYSA-N 0 0 257.767 2.700 50 10 CFCARN Cc1cc(NS(=O)(=O)c2ccccc2)c(C)cc1O ZINC000003078361 371770631 /nfs/dbraw/zinc/77/06/31/371770631.db2.gz WSMPHQBAMWATTO-UHFFFAOYSA-N 0 0 277.345 2.810 50 10 CFCARN CSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 ZINC000004394841 371855467 /nfs/dbraw/zinc/85/54/67/371855467.db2.gz NNMAOGUXRCJFIY-UHFFFAOYSA-N 0 0 292.392 2.776 50 10 CFCARN COCCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004509087 371860603 /nfs/dbraw/zinc/86/06/03/371860603.db2.gz JHVSMJDXAMDYQU-CSKARUKUSA-N 0 0 283.374 2.517 50 10 CFCARN CC(=Cc1ccco1)C=C1SC(=S)NC1=O ZINC000004956883 371877740 /nfs/dbraw/zinc/87/77/40/371877740.db2.gz WWRHWDAAJLCVQX-BEDCHXNXSA-N 0 0 251.332 2.715 50 10 CFCARN COc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013547647 372031818 /nfs/dbraw/zinc/03/18/18/372031818.db2.gz ILFIKSVXNWTHTH-RAXLEYEMSA-N 0 0 288.372 2.761 50 10 CFCARN CSc1ccc(/C=C2/C(C)=NN(C)C2=O)s1 ZINC000017860014 372135905 /nfs/dbraw/zinc/13/59/05/372135905.db2.gz ULISMHXMJFEXBU-TWGQIWQCSA-N 0 0 252.364 2.701 50 10 CFCARN CN(C)c1ccc(CNC(=O)CCc2ccccc2O)cc1 ZINC000018215241 372145645 /nfs/dbraw/zinc/14/56/45/372145645.db2.gz XLVFXWWFLWVXHX-UHFFFAOYSA-N 0 0 298.386 2.707 50 10 CFCARN C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N)cc1 ZINC000019736396 372182217 /nfs/dbraw/zinc/18/22/17/372182217.db2.gz LHRLGRXZDKZHES-LLVKDONJSA-N 0 0 256.305 2.675 50 10 CFCARN O=[P@@H]([O-])[C@H]([NH2+]Cc1ccccc1)c1ccccc1O ZINC000020518771 372238766 /nfs/dbraw/zinc/23/87/66/372238766.db2.gz TZZIAOCMNWAYIC-AWEZNQCLSA-N 0 0 277.260 2.648 50 10 CFCARN COCCNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000033018987 372480579 /nfs/dbraw/zinc/48/05/79/372480579.db2.gz UKONEWACZYPFMO-UHFFFAOYSA-N 0 0 290.338 2.609 50 10 CFCARN CN(C)c1ccc(CNC(=O)Cc2cccs2)cc1F ZINC000058441474 373659538 /nfs/dbraw/zinc/65/95/38/373659538.db2.gz KMCHTMKMGAZJAR-UHFFFAOYSA-N 0 0 292.379 2.812 50 10 CFCARN Oc1ccc([C@@H]2NN=C(Cc3ccccc3)S2)c(O)c1 ZINC000000275115 169594754 /nfs/dbraw/zinc/59/47/54/169594754.db2.gz JBWCCYWQBNSWSH-OAHLLOKOSA-N 0 0 286.356 2.989 50 10 CFCARN CC(=O)Nc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000000333959 169609545 /nfs/dbraw/zinc/60/95/45/169609545.db2.gz JVRKQCGWJOLYKE-UHFFFAOYSA-N 0 0 256.305 2.865 50 10 CFCARN O=C(c1cccc(O)c1O)N1CCC[C@H]1c1ccco1 ZINC000193074149 382715316 /nfs/dbraw/zinc/71/53/16/382715316.db2.gz SBCFISXCNSMCCS-NSHDSACASA-N 0 0 273.288 2.668 50 10 CFCARN O=C1C=CC(=NNc2n[nH]c(C(F)(F)F)n2)C=C1 ZINC000252626577 383422114 /nfs/dbraw/zinc/42/21/14/383422114.db2.gz RBNKFODPVNTZFV-UHFFFAOYSA-N 0 0 257.175 2.945 50 10 CFCARN CC(=O)c1cccc(NC(=S)NCc2ccccn2)c1 ZINC000000610012 169673945 /nfs/dbraw/zinc/67/39/45/169673945.db2.gz YEZGCZPZFWLIGI-UHFFFAOYSA-N 0 0 285.372 2.771 50 10 CFCARN C[C@H]1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1 ZINC000002353234 393453377 /nfs/dbraw/zinc/45/33/77/393453377.db2.gz UBSKXNGUCFCSGJ-OTIXFSKASA-N 0 0 291.397 2.841 50 10 CFCARN COc1cc(N(C)CC(F)(F)F)cc(OC)c1OC ZINC000096424741 393829327 /nfs/dbraw/zinc/82/93/27/393829327.db2.gz CSQJPKVKCXXYQR-UHFFFAOYSA-N 0 0 279.258 2.711 50 10 CFCARN CC1=NN(c2ccccc2)C(=O)/C1=C/N1CCCCC1 ZINC000100488170 393845140 /nfs/dbraw/zinc/84/51/40/393845140.db2.gz CPRWWCPKEGAJNJ-NTCAYCPXSA-N 0 0 269.348 2.779 50 10 CFCARN O=C(C1=CC(=O)CS1)N1CCc2ccc(F)cc21 ZINC000102759828 543103304 /nfs/dbraw/zinc/10/33/04/543103304.db2.gz NXYBIIHWLNAYKF-UHFFFAOYSA-N 0 0 263.293 2.796 50 10 CFCARN COc1cccc(NC(=S)NCc2ccccn2)c1 ZINC000002902436 169843414 /nfs/dbraw/zinc/84/34/14/169843414.db2.gz HTWMYMMRMYGGJL-UHFFFAOYSA-N 0 0 273.361 2.577 50 10 CFCARN CN(Cc1ccc(F)cc1)C(=S)NCc1ccco1 ZINC000003328434 169879551 /nfs/dbraw/zinc/87/95/51/169879551.db2.gz HOYOHRZFZBVCSQ-UHFFFAOYSA-N 0 0 278.352 2.925 50 10 CFCARN CN(C)c1ccc(Cn2nnc3ccccc32)cc1 ZINC000005328590 170085900 /nfs/dbraw/zinc/08/59/00/170085900.db2.gz PJTPPBJCNDZPFH-UHFFFAOYSA-N 0 0 252.321 2.546 50 10 CFCARN COCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000006008238 170168078 /nfs/dbraw/zinc/16/80/78/170168078.db2.gz QIEAMGLOQYIFIE-PKNBQFBNSA-N 0 0 279.386 2.534 50 10 CFCARN COc1ccccc1OCCOc1ccc(N)cc1 ZINC000006678588 170225996 /nfs/dbraw/zinc/22/59/96/170225996.db2.gz XHAJWEMCIKBOIB-UHFFFAOYSA-N 0 0 259.305 2.735 50 10 CFCARN Cc1cc(C(=O)NC2CC2)c(C)n1-c1ccccc1 ZINC000008343115 170332088 /nfs/dbraw/zinc/33/20/88/170332088.db2.gz KWVIWDDLQQLZCI-UHFFFAOYSA-N 0 0 254.333 2.986 50 10 CFCARN COc1ccc(NC(=S)NCc2ccccn2)cc1 ZINC000009207923 170366554 /nfs/dbraw/zinc/36/65/54/170366554.db2.gz IGKOGNJKHLGBBO-UHFFFAOYSA-N 0 0 273.361 2.577 50 10 CFCARN CN(C)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1 ZINC000015134390 170658325 /nfs/dbraw/zinc/65/83/25/170658325.db2.gz BBLFFDWVWCFMEN-UHFFFAOYSA-N 0 0 286.350 2.751 50 10 CFCARN Cc1cc(CNC(=O)CCc2cccnc2)ccc1N(C)C ZINC000071896274 176292480 /nfs/dbraw/zinc/29/24/80/176292480.db2.gz GCEAZAWCHHSLFN-UHFFFAOYSA-N 0 0 297.402 2.705 50 10 CFCARN C[C@@H]1CCC[C@@H](OCC(=O)NCc2ccccc2O)C1 ZINC000071903214 176294405 /nfs/dbraw/zinc/29/44/05/176294405.db2.gz RQFRZZHIQAYTNC-TZMCWYRMSA-N 0 0 277.364 2.604 50 10 CFCARN Cc1cc(CNC(=O)Cc2cccc(O)c2)ccc1N(C)C ZINC000071910818 176297471 /nfs/dbraw/zinc/29/74/71/176297471.db2.gz OBSAHEZLTRHZPE-UHFFFAOYSA-N 0 0 298.386 2.626 50 10 CFCARN O=C1Nc2ccccc2/C1=C1/C=C(c2ccccc2)OC1=O ZINC000017022170 275024695 /nfs/dbraw/zinc/02/46/95/275024695.db2.gz LXDXTTMEWDZHPU-DTQAZKPQSA-N 0 0 289.290 2.990 50 10 CFCARN CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/N(C)C ZINC000100105448 276225848 /nfs/dbraw/zinc/22/58/48/276225848.db2.gz MBJMJYPYKUDTHY-JLHYYAGUSA-N 0 0 275.327 2.774 50 10 CFCARN CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000004579052 276356283 /nfs/dbraw/zinc/35/62/83/276356283.db2.gz LCYCDCHEFYTADW-DHZHZOJOSA-N 0 0 279.386 2.916 50 10 CFCARN Cc1cccc(/C=C2/SC(=S)N(C)C2=O)c1O ZINC000001176075 278909383 /nfs/dbraw/zinc/90/93/83/278909383.db2.gz PYTZCYHNFBUAMO-RMKNXTFCSA-N 0 0 265.359 2.532 50 10 CFCARN O=C1C(c2ccccc2)=S=C2C=Nc3ccccc3N12 ZINC000334158869 280247871 /nfs/dbraw/zinc/24/78/71/280247871.db2.gz INWKPFQNJSEJTQ-UHFFFAOYSA-N 0 0 278.336 2.833 50 10 CFCARN Fc1ccc(NC(=S)NCc2ccccn2)c(F)c1 ZINC000000610386 326792537 /nfs/dbraw/zinc/79/25/37/326792537.db2.gz RXDJAKLGBFITNN-UHFFFAOYSA-N 0 0 279.315 2.846 50 10 CFCARN Cc1nc2[nH]nc(N)c2c(C)c1-c1ccnc2c1ccn2C ZINC000077422755 327132223 /nfs/dbraw/zinc/13/22/23/327132223.db2.gz LVSPEVSJBRKSBU-UHFFFAOYSA-N 0 0 292.346 2.711 50 10 CFCARN CC(C)(C)OC(=O)NCc1c(O)ccc2ncccc21 ZINC000096034717 185068419 /nfs/dbraw/zinc/06/84/19/185068419.db2.gz WIMYXZYMVOZAQF-UHFFFAOYSA-N 0 0 274.320 2.965 50 10 CFCARN Cc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c(C)cc3=O)cc1 ZINC000334159030 348445427 /nfs/dbraw/zinc/44/54/27/348445427.db2.gz OXPIXGHCQPZWMJ-UHFFFAOYSA-N 0 0 283.291 2.760 50 10 CFCARN CCC(NCc1ccc(C)cc1)=C1SC(=S)NC1=O ZINC000110182717 539857833 /nfs/dbraw/zinc/85/78/33/539857833.db2.gz VAYHQTHVJIEXEY-QXMHVHEDSA-N 0 0 292.429 2.854 50 10 CFCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1Cl ZINC000000066253 371521298 /nfs/dbraw/zinc/52/12/98/371521298.db2.gz GTHSMPNJCGYKNR-FLIBITNWSA-N 0 0 291.734 2.642 50 10 CFCARN CC(=O)N[C@H](c1ccco1)c1ccc2cccnc2c1O ZINC000000102566 371531539 /nfs/dbraw/zinc/53/15/39/371531539.db2.gz HEZNTDQCEKDWGC-HNNXBMFYSA-N 0 0 282.299 2.759 50 10 CFCARN O=C1OC(c2ccccc2)OC(=O)C1=Cc1cccs1 ZINC000000170222 371547841 /nfs/dbraw/zinc/54/78/41/371547841.db2.gz FECKISSHICTLPU-UHFFFAOYSA-N 0 0 286.308 2.930 50 10 CFCARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2)cc1 ZINC000000193449 371555120 /nfs/dbraw/zinc/55/51/20/371555120.db2.gz MULDDNZSRDGSQX-UHFFFAOYSA-N 0 0 277.345 2.810 50 10 CFCARN Cc1c(C)c(NS(=O)(=O)c2ccccc2)ccc1O ZINC000000267134 371572939 /nfs/dbraw/zinc/57/29/39/371572939.db2.gz HVMIMYQWERMEDB-UHFFFAOYSA-N 0 0 277.345 2.810 50 10 CFCARN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccccc1 ZINC000000285132 371577895 /nfs/dbraw/zinc/57/78/95/371577895.db2.gz AEQAEFWEYVSCIB-UHFFFAOYSA-N 0 0 283.736 2.846 50 10 CFCARN Cn1cnc2cc(NCc3ccccc3O)ccc21 ZINC000000351764 371592258 /nfs/dbraw/zinc/59/22/58/371592258.db2.gz UHNRFTCYJGXBEY-UHFFFAOYSA-N 0 0 253.305 2.891 50 10 CFCARN COc1ccc([C@H]2CC(c3ccccc3O)=NN2)cc1OC ZINC000000378871 371600853 /nfs/dbraw/zinc/60/08/53/371600853.db2.gz DDJHAHKEGGBFSH-CYBMUJFWSA-N 0 0 298.342 2.848 50 10 CFCARN O=C1/C(=C\c2ccccc2O)SC(=S)N1C1CC1 ZINC000001560665 371680675 /nfs/dbraw/zinc/68/06/75/371680675.db2.gz HHRAYWOPISCVDU-YRNVUSSQSA-N 0 0 277.370 2.756 50 10 CFCARN C=C(c1cccc([N+](=O)[O-])c1)C1SC(=S)N(C)C1=O ZINC000001476338 371676916 /nfs/dbraw/zinc/67/69/16/371676916.db2.gz GMPHHLXOVKNFLT-YFHOEESVSA-N 0 0 294.357 2.816 50 10 CFCARN O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 ZINC000001227824 371662030 /nfs/dbraw/zinc/66/20/30/371662030.db2.gz GRHQEUZTGAMGES-BNHHILBFSA-N 0 0 292.341 2.640 50 10 CFCARN CSc1cccc(N2C(=O)CSC2=S)c1 ZINC000002555889 371736540 /nfs/dbraw/zinc/73/65/40/371736540.db2.gz 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C[C@@H](O)[C@@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)[O-] ZINC000005529618 170109369 /nfs/dbraw/zinc/10/93/69/170109369.db2.gz LXFPQDBIOAGAGA-MEBBXXQBSA-N 0 0 296.326 2.634 50 10 CFCARN COCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000005675251 170127189 /nfs/dbraw/zinc/12/71/89/170127189.db2.gz NHMABVGGZPOINR-DHZHZOJOSA-N 0 0 297.376 2.673 50 10 CFCARN O=C1c2ccccc2C(=O)c2c(SCCO)cccc21 ZINC000005699371 170130443 /nfs/dbraw/zinc/13/04/43/170130443.db2.gz QYSVUSQKQPJQRD-UHFFFAOYSA-N 0 0 284.336 2.546 50 10 CFCARN CN(C)c1ccc(CNC(=O)c2ccccc2)cc1 ZINC000007910084 170307223 /nfs/dbraw/zinc/30/72/23/170307223.db2.gz CNVMBUWTFWTDAW-UHFFFAOYSA-N 0 0 254.333 2.683 50 10 CFCARN C[C@@H]1C[C@H]1c1ccc(C=C2SC(=S)NC2=O)o1 ZINC000008117283 170319609 /nfs/dbraw/zinc/31/96/09/170319609.db2.gz MLGAUACWGHSKQL-OHGZJSFGSA-N 0 0 265.359 2.892 50 10 CFCARN CN(C)c1ccc(CNC(=O)c2[nH]nc3ccccc32)cc1 ZINC000008134327 170320542 /nfs/dbraw/zinc/32/05/42/170320542.db2.gz MEBXBQIBYAWBCE-UHFFFAOYSA-N 0 0 294.358 2.559 50 10 CFCARN CN(C)c1ccc(CNC(=O)C[C@H]2C=CCC2)cc1 ZINC000008172022 170322924 /nfs/dbraw/zinc/32/29/24/170322924.db2.gz AHJGTTFGTAPDKK-ZDUSSCGKSA-N 0 0 258.365 2.725 50 10 CFCARN CCCc1cc(=O)[nH]c(Sc2ncc([N+](=O)[O-])s2)n1 ZINC000008717044 170349432 /nfs/dbraw/zinc/34/94/32/170349432.db2.gz RYKJTVBBWBBODC-UHFFFAOYSA-N 0 0 298.349 2.651 50 10 CFCARN Cc1[nH]nc(N=Nc2c(N)n[nH]c2N)c1-c1ccccc1 ZINC000009191487 170366110 /nfs/dbraw/zinc/36/61/10/170366110.db2.gz WRQBODFBGXCLMV-HEHNFIMWSA-N 0 0 282.311 2.688 50 10 CFCARN Nc1c2cccnc2sc1C(=O)c1ccc(O)c(O)c1 ZINC000022636473 171395348 /nfs/dbraw/zinc/39/53/48/171395348.db2.gz VIUJLSIFEYAIOM-UHFFFAOYSA-N 0 0 286.312 2.521 50 10 CFCARN CCONC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000040017406 174183124 /nfs/dbraw/zinc/18/31/24/174183124.db2.gz FCNYVWYYPVUZOS-UHFFFAOYSA-N 0 0 258.321 2.775 50 10 CFCARN CNc1ccc(OC)c2c1C(=O)c1ccccc1C2=O ZINC000004140694 277044474 /nfs/dbraw/zinc/04/44/74/277044474.db2.gz YJIUGEXNPJZTHN-UHFFFAOYSA-N 0 0 267.284 2.512 50 10 CFCARN COc1ccc(C=CC=C2SC(=S)NC2=O)cc1 ZINC000001210131 277398894 /nfs/dbraw/zinc/39/88/94/277398894.db2.gz DZJNBSVRWKLBRF-TTWWKFCBSA-N 0 0 277.370 2.740 50 10 CFCARN C[C@@H]1CN(C2=NC(=O)C(=C3CCCCC3)S2)C[C@@H](C)O1 ZINC000000093158 288113779 /nfs/dbraw/zinc/11/37/79/288113779.db2.gz PWIFQIZXXNHEHG-GHMZBOCLSA-N 0 0 294.420 2.943 50 10 CFCARN Cc1ccc(SCC(=O)c2ccc(O)c(O)c2)nc1 ZINC000042171883 525649928 /nfs/dbraw/zinc/64/99/28/525649928.db2.gz AKGBXJOLUPHFTD-UHFFFAOYSA-N 0 0 275.329 2.776 50 10 CFCARN C[C@@H]1CCCC[C@@H]1CC(=O)NCc1cccc(O)c1O ZINC000952994540 650792574 /nfs/dbraw/zinc/79/25/74/650792574.db2.gz QVTVUHWJCJXOBM-VXGBXAGGSA-N 0 0 277.364 2.930 50 10 CFCARN Cc1nc(Nc2ccc(N)cc2)cc(N2CCCC2)n1 ZINC000206579739 539787517 /nfs/dbraw/zinc/78/75/17/539787517.db2.gz PGHINDNKQBUJCJ-UHFFFAOYSA-N 0 0 269.352 2.711 50 10 CFCARN O=C(/C=C/c1cccnc1)N1CCSc2ncccc21 ZINC000096425396 283720764 /nfs/dbraw/zinc/72/07/64/283720764.db2.gz IEXHGLQELMMEMJ-AATRIKPKSA-N 0 0 283.356 2.629 50 10 CFCARN COc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000000081197 371524707 /nfs/dbraw/zinc/52/47/07/371524707.db2.gz ILFIKSVXNWTHTH-JLHYYAGUSA-N 0 0 288.372 2.761 50 10 CFCARN CCN(CC)/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000000282217 371576267 /nfs/dbraw/zinc/57/62/67/371576267.db2.gz SXBYTWVXKHHING-WUKNDPDISA-N 0 0 287.367 2.825 50 10 CFCARN COc1ccc(/C=C2\SC(=S)N(C)C2=O)c(OC)c1 ZINC000001447274 371674741 /nfs/dbraw/zinc/67/47/41/371674741.db2.gz MCNRHJRAFJUQTK-WDZFZDKYSA-N 0 0 295.385 2.535 50 10 CFCARN CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001206138 371663549 /nfs/dbraw/zinc/66/35/49/371663549.db2.gz UQCGTDHKIGBGNI-VURMDHGXSA-N 0 0 255.389 2.969 50 10 CFCARN COc1cccc(CNc2cccc([N+](=O)[O-])c2)c1O ZINC000002156285 371716798 /nfs/dbraw/zinc/71/67/98/371716798.db2.gz IQZMYOYSNGHNHK-UHFFFAOYSA-N 0 0 274.276 2.921 50 10 CFCARN Nc1ccc(OCCCOc2ccc(N)cc2)cc1 ZINC000002165123 371719083 /nfs/dbraw/zinc/71/90/83/371719083.db2.gz KWFFEQXPFFDJER-UHFFFAOYSA-N 0 0 258.321 2.699 50 10 CFCARN Brc1ccc(/N=N/N2CCOCC2)cc1 ZINC000004615882 371867938 /nfs/dbraw/zinc/86/79/38/371867938.db2.gz OBFKJDUASYMKGA-OUKQBFOZSA-N 0 0 270.130 2.780 50 10 CFCARN CC(=O)Oc1c(C)ccc2c1C(=O)c1ccccc1C2=O ZINC000005343163 371881004 /nfs/dbraw/zinc/88/10/04/371881004.db2.gz VOXLRCZWUYXXLX-UHFFFAOYSA-N 0 0 280.279 2.696 50 10 CFCARN COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000013548775 372032634 /nfs/dbraw/zinc/03/26/34/372032634.db2.gz BSGXFHUOCKQPHZ-YRNVUSSQSA-N 0 0 295.385 2.535 50 10 CFCARN Cc1cc(C)c(/C=C2\SC(=S)N(N)C2=O)c(C)c1 ZINC000015016238 372077296 /nfs/dbraw/zinc/07/72/96/372077296.db2.gz QPRNADBWLWUTQL-WDZFZDKYSA-N 0 0 278.402 2.687 50 10 CFCARN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1cccnc1 ZINC000018126412 372140969 /nfs/dbraw/zinc/14/09/69/372140969.db2.gz LEPOSNYEOKIVNO-MDWZMJQESA-N 0 0 297.339 2.870 50 10 CFCARN NC(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000019911539 372207704 /nfs/dbraw/zinc/20/77/04/372207704.db2.gz GCNUTPZJAZRBMR-UHFFFAOYSA-N 0 0 276.723 2.757 50 10 CFCARN Cc1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1C ZINC000032922273 372476343 /nfs/dbraw/zinc/47/63/43/372476343.db2.gz JNVGYJQKUDJHLP-UHFFFAOYSA-N 0 0 273.288 2.673 50 10 CFCARN CCOc1ccc(N(C)Cc2noc(C3CC3)n2)cc1 ZINC000072292481 374241388 /nfs/dbraw/zinc/24/13/88/374241388.db2.gz DABAXOQRACCAKK-UHFFFAOYSA-N 0 0 273.336 2.982 50 10 CFCARN Cn1cccc1/C=C1/N=C(c2ccccc2F)OC1=O ZINC000096298685 375483266 /nfs/dbraw/zinc/48/32/66/375483266.db2.gz NBMQDIUBRWEVID-UKTHLTGXSA-N 0 0 270.263 2.509 50 10 CFCARN COc1ccc(N2CCN(c3ccc(C)nn3)[C@H](C)C2)cc1 ZINC000108038315 375813551 /nfs/dbraw/zinc/81/35/51/375813551.db2.gz BLVXDVZJGYAINO-CQSZACIVSA-N 0 0 298.390 2.509 50 10 CFCARN COc1ccc(O)c(CNc2ncnc3ccccc32)c1 ZINC000170626872 379131160 /nfs/dbraw/zinc/13/11/60/379131160.db2.gz SHSCFVSLZXWXAY-UHFFFAOYSA-N 0 0 281.315 2.956 50 10 CFCARN O=C1N=C(N2CCCC2)S/C1=C\c1cccc(F)c1 ZINC000048512931 296354612 /nfs/dbraw/zinc/35/46/12/296354612.db2.gz IDNZNRNDPKLYFO-XFXZXTDPSA-N 0 0 276.336 2.892 50 10 CFCARN O=C1NC(=S)S/C1=C\c1c(F)cccc1Cl ZINC000012339027 296359721 /nfs/dbraw/zinc/35/97/21/296359721.db2.gz KBELKNAFHSPQRM-YWEYNIOJSA-N 0 0 273.741 2.968 50 10 CFCARN CCOc1ccc(N(C)Cc2noc(CC)n2)cc1 ZINC000096417463 256789819 /nfs/dbraw/zinc/78/98/19/256789819.db2.gz HBTOMMVEZLNOJO-UHFFFAOYSA-N 0 0 261.325 2.667 50 10 CFCARN Cc1ccc(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000002174370 393453393 /nfs/dbraw/zinc/45/33/93/393453393.db2.gz CPFKQOVGMQLDDC-UHFFFAOYSA-N 0 0 256.349 2.931 50 10 CFCARN O=C(NCc1nccc2ccccc21)c1cccc(O)c1O ZINC000192933303 393637492 /nfs/dbraw/zinc/63/74/92/393637492.db2.gz MEBHEGNQVCTRSF-UHFFFAOYSA-N 0 0 294.310 2.576 50 10 CFCARN CCN1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000004955138 170045335 /nfs/dbraw/zinc/04/53/35/170045335.db2.gz DRMOBEVJYGEHSK-JXMROGBWSA-N 0 0 265.359 2.613 50 10 CFCARN COc1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000008170728 170322941 /nfs/dbraw/zinc/32/29/41/170322941.db2.gz QOGBUAXEJZAPOA-UHFFFAOYSA-N 0 0 284.359 2.691 50 10 CFCARN CCOC(=O)c1c(C)n(C)c2c1C(=O)C(=O)c1ccccc1-2 ZINC000022017165 171349600 /nfs/dbraw/zinc/34/96/00/171349600.db2.gz HRHJLSXNQAUTTF-UHFFFAOYSA-N 0 0 297.310 2.556 50 10 CFCARN COC[C@@H](C)c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000058378486 175621821 /nfs/dbraw/zinc/62/18/21/175621821.db2.gz YCSYGSLWTNORBW-MRVPVSSYSA-N 0 0 265.334 2.971 50 10 CFCARN Cc1nc2c(cnn2C)c(N[C@@H](C)c2ccccc2O)n1 ZINC000072157149 176328585 /nfs/dbraw/zinc/32/85/85/176328585.db2.gz RDPMRXGUXXXWDA-VIFPVBQESA-N 0 0 283.335 2.550 50 10 CFCARN CC1=CC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N2O1 ZINC000032969663 278494023 /nfs/dbraw/zinc/49/40/23/278494023.db2.gz XHBODFUZBZNOBR-ULDHIOLDSA-N 0 0 292.298 2.618 50 10 CFCARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccccn1 ZINC000102570285 278510996 /nfs/dbraw/zinc/51/09/96/278510996.db2.gz PHUIGAWRIZROFM-SDNWHVSQSA-N 0 0 278.315 2.800 50 10 CFCARN C[C@H]1Nc2ccccc2[C@@H]1C=C1SC(=S)NC1=O ZINC000017007616 278513174 /nfs/dbraw/zinc/51/31/74/278513174.db2.gz JXBGQGJBAFNIKX-OFBPKJHSSA-N 0 0 276.386 2.616 50 10 CFCARN Cc1nc(-n2cnnc2)ccc1-c1ccnc2c1ccn2C ZINC000072150812 279064637 /nfs/dbraw/zinc/06/46/37/279064637.db2.gz QJMUTJDFEOACFI-UHFFFAOYSA-N 0 0 290.330 2.524 50 10 CFCARN COC(=O)CCCc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000283838023 523048864 /nfs/dbraw/zinc/04/88/64/523048864.db2.gz RONHQGKNQRYENN-UHFFFAOYSA-N 0 0 293.344 2.717 50 10 CFCARN Cc1ncsc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000096429859 619193650 /nfs/dbraw/zinc/19/36/50/619193650.db2.gz SNTMZLPSEIZENN-YRNVUSSQSA-N 0 0 293.417 2.908 50 10 CFCARN CC[C@@H](NC(=O)/C=C/c1ccnn1CC)c1ccccc1O ZINC000095445924 650973133 /nfs/dbraw/zinc/97/31/33/650973133.db2.gz MBRZFFNCTTXPGL-BOLDSZDNSA-N 0 0 299.374 2.889 50 10 CFCARN O=C(NCc1ccc(O)c(O)c1)c1coc2ccccc12 ZINC000170592967 348055293 /nfs/dbraw/zinc/05/52/93/348055293.db2.gz ISFBPTAPMIFHJB-UHFFFAOYSA-N 0 0 283.283 2.774 50 10 CFCARN Nc1ccc2c(c1)C(=O)c1cccc(Cl)c1C2=O ZINC000226794680 283668135 /nfs/dbraw/zinc/66/81/35/283668135.db2.gz KTIHFIVYOKYXCX-UHFFFAOYSA-N 0 0 257.676 2.698 50 10 CFCARN O=c1cccc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2 ZINC000000039317 371514303 /nfs/dbraw/zinc/51/43/03/371514303.db2.gz KXPQYWKYYDYOCQ-UHFFFAOYSA-N 0 0 270.240 2.577 50 10 in-vitro CFCARN Oc1ccc([C@H]2NN=C(Cc3ccccc3)S2)c(O)c1 ZINC000000275119 371575320 /nfs/dbraw/zinc/57/53/20/371575320.db2.gz JBWCCYWQBNSWSH-HNNXBMFYSA-N 0 0 286.356 2.989 50 10 CFCARN O=C1/C(=C\c2ccco2)SC(=S)N1C[C@H]1CCCO1 ZINC000001450946 371675273 /nfs/dbraw/zinc/67/52/73/371675273.db2.gz ZZNXBKIYVRFNAN-UEUZTHOGSA-N 0 0 295.385 2.660 50 10 CFCARN O=C1C(=O)c2cccc([N+](=O)[O-])c2-c2ccccc21 ZINC000001706117 371699910 /nfs/dbraw/zinc/69/99/10/371699910.db2.gz ZJQSMTNUXDRCDQ-UHFFFAOYSA-N 0 0 253.213 2.641 50 10 CFCARN CN(C)c1ccc(C=C2OC(=S)NC2=S)cc1 ZINC000013757552 372048307 /nfs/dbraw/zinc/04/83/07/372048307.db2.gz ILHPWNRSMANFEJ-JXMROGBWSA-N 0 0 264.375 2.737 50 10 CFCARN CCOc1ccccc1NC(=O)c1ccsc1N ZINC000016990317 372123609 /nfs/dbraw/zinc/12/36/09/372123609.db2.gz GKDPEFUUOHJAHS-UHFFFAOYSA-N 0 0 262.334 2.981 50 10 CFCARN C[C@H](NS(C)(=O)=O)c1ccc(N2CCC(C)CC2)cc1 ZINC000071376127 374217107 /nfs/dbraw/zinc/21/71/07/374217107.db2.gz QTTMPEPCFMEEIY-ZDUSSCGKSA-N 0 0 296.436 2.533 50 10 CFCARN O=C1CSC(=S)N1c1ccccc1OC(F)F ZINC000098086489 375601793 /nfs/dbraw/zinc/60/17/93/375601793.db2.gz XQJDSWOWHOUKSK-UHFFFAOYSA-N 0 0 275.301 2.653 50 10 CFCARN O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000438611 393450964 /nfs/dbraw/zinc/45/09/64/393450964.db2.gz SKSMGGZDZVNZLE-NJKRNUQASA-N 0 0 290.322 2.704 50 10 CFCARN Oc1cc2c(cc1CNc1ccc(Cl)cn1)OCO2 ZINC000191935726 393611450 /nfs/dbraw/zinc/61/14/50/393611450.db2.gz MZLZKEFWRRNKLC-UHFFFAOYSA-N 0 0 278.695 2.781 50 10 CFCARN Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000000335768 134525534 /nfs/dbraw/zinc/52/55/34/134525534.db2.gz PFOXQLZTWLCEMI-UHFFFAOYSA-N 0 0 284.359 2.743 50 10 CFCARN COc1ccc(C=C2SC(=S)NC2=O)cc1Cl ZINC000002792997 286267628 /nfs/dbraw/zinc/26/76/28/286267628.db2.gz JSJMNBDNTTVODT-UITAMQMPSA-N 0 0 285.777 2.837 50 10 CFCARN COCCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002315019 169785930 /nfs/dbraw/zinc/78/59/30/169785930.db2.gz DWXHCVUPBSFIKN-NTMALXAHSA-N 0 0 299.442 2.986 50 10 CFCARN CCO/C=C1/SC(=S)N(c2cccc(OC)c2)C1=O ZINC000004582776 169986811 /nfs/dbraw/zinc/98/68/11/169986811.db2.gz DGHUOVYREWSAKJ-DHZHZOJOSA-N 0 0 295.385 2.938 50 10 CFCARN COCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1 ZINC000004614988 169989483 /nfs/dbraw/zinc/98/94/83/169989483.db2.gz UHSUODIUOYYBHF-UHFFFAOYSA-N 0 0 279.361 2.934 50 10 CFCARN COCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004832775 170025976 /nfs/dbraw/zinc/02/59/76/170025976.db2.gz OKLYVUSGXJYLPP-VQHVLOKHSA-N 0 0 285.415 2.596 50 10 CFCARN O=C(/C=C\c1ccc(O)c(O)c1)OCCc1ccccc1 ZINC000007996909 170313063 /nfs/dbraw/zinc/31/30/63/170313063.db2.gz SWUARLUWKZWEBQ-CLFYSBASSA-N 0 0 284.311 2.897 50 10 aggregator CFCARN COc1ccc(OCCOc2ccc(N)cc2)cc1 ZINC000009310762 170371071 /nfs/dbraw/zinc/37/10/71/170371071.db2.gz RGEYTWKLEGSZEQ-UHFFFAOYSA-N 0 0 259.305 2.735 50 10 CFCARN O=C(NCCc1ccc(O)c(O)c1)Nc1ccccc1F ZINC000016450378 170698313 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