smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[C@H]1OC(=O)Cc2cc(OC)c(O)c(O)c21 ZINC000095596347 185015209 /nfs/dbraw/zinc/01/52/09/185015209.db2.gz KIRBQTOWFFOBNA-SNVBAGLBSA-N 0 0 280.320 2.827 1 10 CFCFRN O=C1Nc2ccccc2C1N=NC(=S)N1CCOCC1 ZINC000018107350 518203519 /nfs/dbraw/zinc/20/35/19/518203519.db2.gz VRTXSOMUJYNWQK-FOCLMDBBSA-N 0 0 290.348 2.574 1 10 CFCFRN O=c1cc(-c2ccccc2F)[nH]c2ccc(O)c(O)c12 ZINC000064447982 527474731 /nfs/dbraw/zinc/47/47/31/527474731.db2.gz WBGALTGNKLYWJQ-UHFFFAOYSA-N 0 0 271.247 2.745 1 10 CFCFRN CC(C)OC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095553433 185008071 /nfs/dbraw/zinc/00/80/71/185008071.db2.gz LOCONOWWVRUNSA-UHFFFAOYSA-N 0 0 284.267 2.620 1 10 CFCFRN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccc(O)c1 ZINC000095592523 185014649 /nfs/dbraw/zinc/01/46/49/185014649.db2.gz KMKYCXKLTHHTFX-INIZCTEOSA-N 0 0 296.326 2.795 1 10 CFCFRN CSc1nnc2c(n1)c(C)nn2-c1cccc(C)c1 ZINC000007043756 170263653 /nfs/dbraw/zinc/26/36/53/170263653.db2.gz FHGZHWBWCYHQSN-UHFFFAOYSA-N 0 0 271.349 2.549 3 10 CFCFRN COc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1OC ZINC000028567473 171564313 /nfs/dbraw/zinc/56/43/13/171564313.db2.gz OHCHNIVCUOHZMT-UHFFFAOYSA-N 0 0 296.330 2.534 1 10 CFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1cccc(O)c1 ZINC000095587549 185011884 /nfs/dbraw/zinc/01/18/84/185011884.db2.gz AULCQUOBIWEAOD-QGZVFWFLSA-N 0 0 296.326 2.795 1 10 CFCFRN COc1ccc2c3c1C(=O)c1ccccc1C3=NCC2 ZINC000095592801 185013624 /nfs/dbraw/zinc/01/36/24/185013624.db2.gz YRNGDHOGVNYWCI-UHFFFAOYSA-N 0 0 263.296 2.633 1 10 CFCFRN CN1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccccc1 ZINC000096921772 185130823 /nfs/dbraw/zinc/13/08/23/185130823.db2.gz APCJNKAUVNAIMW-OAHLLOKOSA-N 0 0 268.316 2.879 1 10 CFCFRN COc1ccc2c(c1)C[C@H]1c3cc(O)c(O)cc3CCN1C2 ZINC000096930024 185132057 /nfs/dbraw/zinc/13/20/57/185132057.db2.gz QENRDSSNVLVQMF-INIZCTEOSA-N 0 0 297.354 2.762 1 10 CFCFRN Oc1cccc2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000096930036 185132082 /nfs/dbraw/zinc/13/20/82/185132082.db2.gz VNNDXBUBKOYLIM-OAHLLOKOSA-N 0 0 295.338 2.776 1 10 CFCFRN COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC ZINC000002479676 169794483 /nfs/dbraw/zinc/79/44/83/169794483.db2.gz OTRLOKGYIBDRCC-UHFFFAOYSA-N 0 0 296.330 2.534 3 10 CFCFRN CC(C)c1[nH]nc2c1ncnc2NCc1ccccc1O ZINC000013538203 170559638 /nfs/dbraw/zinc/55/96/38/170559638.db2.gz ZMLXUURZINLKCX-UHFFFAOYSA-N 0 0 283.335 2.794 1 10 CFCFRN CNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000045283912 175353459 /nfs/dbraw/zinc/35/34/59/175353459.db2.gz RMLHDMTUTOMVIX-WUKNDPDISA-N 0 0 290.348 2.791 1 10 in-vivo CFCFRN C[C@@]1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O ZINC000014887523 560227419 /nfs/dbraw/zinc/22/74/19/560227419.db2.gz SIJURHHKUFYDRK-LJQANCHMSA-N 0 0 292.334 2.702 1 10 biogenic,in-vitro CFCFRN CCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1 ZINC000095555959 185007914 /nfs/dbraw/zinc/00/79/14/185007914.db2.gz QTTBVKDJGZXCAD-UHFFFAOYSA-N 0 0 294.266 2.667 1 10 CFCFRN Oc1ccc(C2=COc3c(ccc(O)c3O)C2)cc1 ZINC000096908505 185128736 /nfs/dbraw/zinc/12/87/36/185128736.db2.gz FNWFQALKJWWHGK-UHFFFAOYSA-N 0 0 256.257 2.779 1 10 CFCFRN Cc1nc2c(n1C(C)(C)C)C(=O)c1ccccc1C2=O ZINC000013216707 170540239 /nfs/dbraw/zinc/54/02/39/170540239.db2.gz DXTMRWJYHMXGEX-UHFFFAOYSA-N 0 0 268.316 2.722 1 10 CFCFRN Nc1n[nH]c(N)c1/N=N/c1cccc2c1CCCC2 ZINC000040568403 174338024 /nfs/dbraw/zinc/33/80/24/174338024.db2.gz NYJNCMKWSNJZSM-WUKNDPDISA-N 0 0 256.313 2.868 1 10 CFCFRN C[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O ZINC000045320690 175359149 /nfs/dbraw/zinc/35/91/49/175359149.db2.gz JZZNHBULSIGYTO-SECBINFHSA-N 0 0 287.290 2.954 1 10 CFCFRN Cc1coc2cc(-c3cccc(O)c3O)oc(=O)c12 ZINC000045365517 175362543 /nfs/dbraw/zinc/36/25/43/175362543.db2.gz KNYBAPXTBMUZHA-UHFFFAOYSA-N 0 0 258.229 2.773 1 10 CFCFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC(=O)C2=O ZINC000100891773 571842541 /nfs/dbraw/zinc/84/25/41/571842541.db2.gz ANPHVANSJXDRTP-FSZRXZPDSA-N 0 0 284.355 2.996 1 10 endogenous,in-man CFCFRN CC(C)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095557069 185008847 /nfs/dbraw/zinc/00/88/47/185008847.db2.gz ZPZYWPOACAQZFK-UHFFFAOYSA-N 0 0 268.268 2.894 1 10 CFCFRN CCN(CC)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095556889 185009294 /nfs/dbraw/zinc/00/92/94/185009294.db2.gz DZEYOPUHJVHFJP-UHFFFAOYSA-N 0 0 297.310 2.537 1 10 CFCFRN O=C(c1ccccc1)c1cc2c(nn1)-c1ccccc1C2=O ZINC000013743546 170586659 /nfs/dbraw/zinc/58/66/59/170586659.db2.gz KAJDXVUTEAONQJ-UHFFFAOYSA-N 0 0 286.290 2.919 1 10 CFCFRN Oc1ccc2c(c1)OC[C@H](c1ccc(O)c(O)c1)C2 ZINC000014811604 170646286 /nfs/dbraw/zinc/64/62/86/170646286.db2.gz BXUZHRKORIBRMQ-LLVKDONJSA-N 0 0 258.273 2.522 1 10 endogenous,in-man CFCFRN Oc1cc2c(cc1O)[C@H](c1c(F)cccc1F)NCC2 ZINC000020808206 171273015 /nfs/dbraw/zinc/27/30/15/171273015.db2.gz UVGQRNPTSHVVGZ-OAHLLOKOSA-N 0 0 277.270 2.611 1 10 CFCFRN Nc1ccc(Cn2cnc3c2ncnc3-c2ccco2)cc1 ZINC000028465859 171559018 /nfs/dbraw/zinc/55/90/18/171559018.db2.gz MCYXMJFPLNIWQT-UHFFFAOYSA-N 0 0 291.314 2.717 1 10 CFCFRN CCC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095557036 185009574 /nfs/dbraw/zinc/00/95/74/185009574.db2.gz OHWWOWBPRZNFRU-UHFFFAOYSA-N 0 0 254.241 2.648 1 10 CFCFRN CN1N=C(c2ccc(O)cc2O)C[C@H]1c1ccccc1 ZINC000096921771 185131338 /nfs/dbraw/zinc/13/13/38/185131338.db2.gz APCJNKAUVNAIMW-HNNXBMFYSA-N 0 0 268.316 2.879 1 10 CFCFRN CCOC(=O)[C@@H]1Nc2c(O)ccc(C)c2[C@@H]2C=CC[C@H]21 ZINC000195411234 189675552 /nfs/dbraw/zinc/67/55/52/189675552.db2.gz JYBKENBNEKULNU-JTNHKYCSSA-N 0 0 273.332 2.718 1 10 CFCFRN CC(C)CNC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21 ZINC000061691661 519741154 /nfs/dbraw/zinc/74/11/54/519741154.db2.gz ADXDMWLQQWGDOX-INWMFGNUSA-N 0 0 270.376 2.913 1 10 CFCFRN C[C@H](O)c1cc2c(s1)C(=O)c1sccc1C2=O ZINC000006487600 170205643 /nfs/dbraw/zinc/20/56/43/170205643.db2.gz ICOJWFLYZGAGHZ-YFKPBYRVSA-N 0 0 264.327 2.638 1 10 CFCFRN O=C1c2cccc(O)c2C(=O)c2c(O)cc3c(c21)CCCC3 ZINC000040379149 174249907 /nfs/dbraw/zinc/24/99/07/174249907.db2.gz PAUGQCCIOJAESI-UHFFFAOYSA-N 0 0 294.306 2.752 1 10 CFCFRN Oc1ccccc1CN1CCCC[C@@]1(O)c1cccnc1 ZINC000096922419 185130908 /nfs/dbraw/zinc/13/09/08/185130908.db2.gz BBKITNAKQHKIJO-QGZVFWFLSA-N 0 0 284.359 2.618 1 10 CFCFRN Cc1c2cccc(O)c2c(=O)oc1-c1ccc(O)c(O)c1 ZINC000006520685 170209424 /nfs/dbraw/zinc/20/94/24/170209424.db2.gz HESCUSKDPWWOKE-UHFFFAOYSA-N 0 0 284.267 2.885 1 10 CFCFRN COc1cc(O)c(O)c2c1-c1ccc(O)cc1CC2 ZINC000014650820 560223857 /nfs/dbraw/zinc/22/38/57/560223857.db2.gz GZUMFRSXHNRUNO-UHFFFAOYSA-N 0 0 258.273 2.578 1 10 biogenic,in-vitro CFCFRN OCc1ccccc1NCc1c(O)ccc2c1CCCO2 ZINC000027990600 171542596 /nfs/dbraw/zinc/54/25/96/171542596.db2.gz DKPNJBOMZRCXEK-UHFFFAOYSA-N 0 0 285.343 2.822 1 10 CFCFRN CCc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1 ZINC000045353739 175362186 /nfs/dbraw/zinc/36/21/86/175362186.db2.gz ADOUNJBEKVZHQH-UHFFFAOYSA-N 0 0 276.295 2.901 1 10 in-vivo CFCFRN Oc1ccc(-c2ccnn2-c2ccccc2)c(O)c1O ZINC000049112928 526338271 /nfs/dbraw/zinc/33/82/71/526338271.db2.gz CLEJLKACGRFQCI-UHFFFAOYSA-N 0 0 268.272 2.656 1 10 CFCFRN Cc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O ZINC000095099451 560062312 /nfs/dbraw/zinc/06/23/12/560062312.db2.gz MULCLRPFBZDKHF-UHFFFAOYSA-N 0 0 284.267 2.885 1 10 biogenic,in-vitro CFCFRN CC(C)n1ccc2c1nc(N)nc2Oc1ccc(N)cc1 ZINC000095555403 185008681 /nfs/dbraw/zinc/00/86/81/185008681.db2.gz QJRRPNKFBNXRMW-UHFFFAOYSA-N 0 0 283.335 2.969 1 10 CFCFRN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccc(O)c1 ZINC000095592524 185014291 /nfs/dbraw/zinc/01/42/91/185014291.db2.gz KMKYCXKLTHHTFX-MRXNPFEDSA-N 0 0 296.326 2.795 1 10 CFCFRN Oc1cc2c(c(O)c1O)C=C[C@H](c1ccccc1)O2 ZINC000096908507 185127482 /nfs/dbraw/zinc/12/74/82/185127482.db2.gz JKMBCZRFBXVQLU-GFCCVEGCSA-N 0 0 256.257 2.950 1 10 CFCFRN Oc1ccccc1CN1CCCC[C@]1(O)c1cccnc1 ZINC000096922418 185131437 /nfs/dbraw/zinc/13/14/37/185131437.db2.gz BBKITNAKQHKIJO-KRWDZBQOSA-N 0 0 284.359 2.618 1 10 CFCFRN CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21 ZINC000096929791 185132430 /nfs/dbraw/zinc/13/24/30/185132430.db2.gz KBZYAHFXSXHHOO-UHFFFAOYSA-N 0 0 299.326 2.881 1 10 CFCFRN NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1 ZINC000006581921 170215870 /nfs/dbraw/zinc/21/58/70/170215870.db2.gz IHHBCUGJDXJTSW-AWEZNQCLSA-N 0 0 297.383 2.787 1 10 CFCFRN COc1cccc2c1C(=O)c1c(C(C)=O)cccc1C2=O ZINC000029129732 171587360 /nfs/dbraw/zinc/58/73/60/171587360.db2.gz GJVYFEZCQVDDIU-UHFFFAOYSA-N 0 0 280.279 2.673 1 10 CFCFRN O=C(c1ccco1)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095552711 185008088 /nfs/dbraw/zinc/00/80/88/185008088.db2.gz UYNWRENDGNAGQO-UHFFFAOYSA-N 0 0 292.246 2.879 1 10 CFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(O)cc1 ZINC000095587189 185012333 /nfs/dbraw/zinc/01/23/33/185012333.db2.gz FMNVINDGKPLSCK-QGZVFWFLSA-N 0 0 296.326 2.795 1 10 CFCFRN COc1c(O)c(O)cc2ccc3cc(O)c(O)cc3c21 ZINC000014650717 290854769 /nfs/dbraw/zinc/85/47/69/290854769.db2.gz GYHVMSCUKRSHOT-UHFFFAOYSA-N 0 0 272.256 2.824 1 10 biogenic,in-vitro CFCFRN Cc1c2c(cc3c1C(=O)c1ccccc1C3=O)[C@@](C)(O)CC2 ZINC000031168265 290858078 /nfs/dbraw/zinc/85/80/78/290858078.db2.gz LKQDOAALZXNHGS-IBGZPJMESA-N 0 0 292.334 2.924 1 10 biogenic,in-vitro CFCFRN Oc1cc2c(cc1O)[C@@H](c1c(F)cccc1F)NCC2 ZINC000020808209 171273026 /nfs/dbraw/zinc/27/30/26/171273026.db2.gz UVGQRNPTSHVVGZ-HNNXBMFYSA-N 0 0 277.270 2.611 1 10 CFCFRN Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C ZINC000045372237 175365060 /nfs/dbraw/zinc/36/50/60/175365060.db2.gz FYCXFOMMDOYMPH-UHFFFAOYSA-N 0 0 296.326 2.947 1 10 CFCFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(=O)C2=O ZINC000261495150 571861502 /nfs/dbraw/zinc/86/15/02/571861502.db2.gz ANPHVANSJXDRTP-ADAWSYLGSA-N 0 0 284.355 2.996 1 10 endogenous,in-man CFCFRN CCCOC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095555198 185008486 /nfs/dbraw/zinc/00/84/86/185008486.db2.gz RXIANIHGGLQSNN-UHFFFAOYSA-N 0 0 284.267 2.622 1 10 CFCFRN COc1cc2c(cc1O)CC[C@@H](c1ccc(O)c(O)c1)O2 ZINC000096921297 185131417 /nfs/dbraw/zinc/13/14/17/185131417.db2.gz INHFJIACOJCKGT-AWEZNQCLSA-N 0 0 288.299 2.878 1 10 CFCFRN O=C1Nc2cc(OC(F)(F)F)ccc2N2CCCC[C@H]12 ZINC000043020295 134898472 /nfs/dbraw/zinc/89/84/72/134898472.db2.gz QDYHMDMPJHHNFT-LLVKDONJSA-N 0 0 286.253 2.896 1 10 CFCFRN CC[C@@H](C)n1c(C)nc2c1C(=O)c1ccccc1C2=O ZINC000005502268 170104991 /nfs/dbraw/zinc/10/49/91/170104991.db2.gz JAQXUKVOOOYTJI-SECBINFHSA-N 0 0 268.316 2.938 1 10 CFCFRN C[C@@H](O)c1cc2c(s1)C(=O)c1ccsc1C2=O ZINC000006443267 170202076 /nfs/dbraw/zinc/20/20/76/170202076.db2.gz HLSTYWBADAGQLR-RXMQYKEDSA-N 0 0 264.327 2.638 1 10 CFCFRN O=C1N=C(c2ccccc2)C[C@H](c2ccccc2O)N1 ZINC000003156828 169861915 /nfs/dbraw/zinc/86/19/15/169861915.db2.gz LLXYANKCDQNMPR-CQSZACIVSA-N 0 0 266.300 2.787 3 10 CFCFRN NC(=S)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1 ZINC000006582184 170215659 /nfs/dbraw/zinc/21/56/59/170215659.db2.gz IHHBCUGJDXJTSW-CQSZACIVSA-N 0 0 297.383 2.787 1 10 CFCFRN CC(=O)N[C@@H](c1cc(F)c2cccnc2c1O)C(C)C ZINC000038142067 174134538 /nfs/dbraw/zinc/13/45/38/174134538.db2.gz LVCGKWXAKCRMCA-CYBMUJFWSA-N 0 0 276.311 2.913 1 10 CFCFRN COc1cccc2c1cc1c3c(cc(O)c(O)c32)C(=O)N1 ZINC000045388786 175374076 /nfs/dbraw/zinc/37/40/76/175374076.db2.gz OEXNBLIETAXCHQ-UHFFFAOYSA-N 0 0 281.267 2.979 1 10 CFCFRN O=c1ccc2c(O)cc(-c3ccccc3)[nH]c-2c1O ZINC000072109771 176317740 /nfs/dbraw/zinc/31/77/40/176317740.db2.gz QHGCZPZUWMQJHA-UHFFFAOYSA-N 0 0 253.257 2.606 1 10 CFCFRN Oc1cccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000096930035 185132288 /nfs/dbraw/zinc/13/22/88/185132288.db2.gz VNNDXBUBKOYLIM-HNNXBMFYSA-N 0 0 295.338 2.776 1 10 CFCFRN CN1c2ccc(O)cc2CN2CCc3ccccc3[C@@H]12 ZINC000169294625 136556355 /nfs/dbraw/zinc/55/63/55/136556355.db2.gz YMWULAJABIPEAC-KRWDZBQOSA-N 0 0 266.344 2.899 1 10 CFCFRN CC(=O)N[C@H](C)c1ccc(/N=N/N2CCCC2)cc1 ZINC000006443280 170201900 /nfs/dbraw/zinc/20/19/00/170201900.db2.gz ZEJVOSLKTIHYOO-QZAQEVDKSA-N 0 0 260.341 2.978 1 10 CFCFRN O=C1N=C(c2ccccc2)C[C@@H](c2ccccc2O)N1 ZINC000003156827 169861921 /nfs/dbraw/zinc/86/19/21/169861921.db2.gz LLXYANKCDQNMPR-AWEZNQCLSA-N 0 0 266.300 2.787 3 10 CFCFRN COc1cc2c(c3c1C=CCO3)C(=O)c1ccccc1C2=O ZINC000005884406 170149864 /nfs/dbraw/zinc/14/98/64/170149864.db2.gz XSXCDQSWMAEDRL-UHFFFAOYSA-N 0 0 292.290 2.876 1 10 CFCFRN Oc1ccc(Cc2cc(O)c(O)cc2Cl)cc1O ZINC000040420760 174257479 /nfs/dbraw/zinc/25/74/79/174257479.db2.gz YXKGQNAUTVPFMB-UHFFFAOYSA-N 0 0 266.680 2.753 1 10 CFCFRN COc1ccc2c(c1)C[C@@H]1c3cc(O)c(O)cc3CCN1C2 ZINC000096930023 185131746 /nfs/dbraw/zinc/13/17/46/185131746.db2.gz QENRDSSNVLVQMF-MRXNPFEDSA-N 0 0 297.354 2.762 1 10 CFCFRN Oc1ccc([C@@H]2CCc3cc(O)c(O)cc3O2)cc1 ZINC000059588911 290859409 /nfs/dbraw/zinc/85/94/09/290859409.db2.gz LTTHJRRYNPICTD-AWEZNQCLSA-N 0 0 258.273 2.870 1 10 biogenic,in-vitro CFCFRN COCc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000028240969 171553121 /nfs/dbraw/zinc/55/31/21/171553121.db2.gz QLQSLEXHHJFYQY-UHFFFAOYSA-N 0 0 252.269 2.608 1 10 CFCFRN CCOC(=O)[C@@H]1Nc2c(O)cc(C)cc2[C@H]2C=CC[C@H]21 ZINC000064593875 521142923 /nfs/dbraw/zinc/14/29/23/521142923.db2.gz VUZIVQROVMBFPJ-FIXISWKDSA-N 0 0 273.332 2.718 1 10 CFCFRN CCCCC[C@@H]1OC(=O)Cc2cc(OC)c(O)c(O)c21 ZINC000095596348 185015572 /nfs/dbraw/zinc/01/55/72/185015572.db2.gz KIRBQTOWFFOBNA-JTQLQIEISA-N 0 0 280.320 2.827 1 10 CFCFRN O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1F ZINC000042922298 174917121 /nfs/dbraw/zinc/91/71/21/174917121.db2.gz XJTRTDJJYIWVNO-UHFFFAOYSA-N 0 0 291.253 2.532 1 10 CFCFRN O=C1Nc2cc3c(O)c(O)ccc3c3c4c(cc1c23)OCO4 ZINC000045394547 175376495 /nfs/dbraw/zinc/37/64/95/175376495.db2.gz HFKRLWMLZBJSAQ-UHFFFAOYSA-N 0 0 295.250 2.699 1 10 CFCFRN O=c1c2ccccc2occ1-c1ccc(O)c(O)c1 ZINC000049110734 527468987 /nfs/dbraw/zinc/46/89/87/527468987.db2.gz JGEXBQSHBMXCHX-UHFFFAOYSA-N 0 0 254.241 2.871 1 10 in-vitro CFCFRN O=c1cc(-c2ccc(F)cc2)[nH]c2ccc(O)c(O)c12 ZINC000064448078 527473207 /nfs/dbraw/zinc/47/32/07/527473207.db2.gz QNQRQSDYMKGGML-UHFFFAOYSA-N 0 0 271.247 2.745 1 10 CFCFRN CCCCNC1=NC(=O)C(=Cc2ccc(O)cc2)S1 ZINC000095561892 185009209 /nfs/dbraw/zinc/00/92/09/185009209.db2.gz YQCSBWABFBPPQI-XFXZXTDPSA-N 0 0 276.361 2.752 1 10 CFCFRN Oc1ccc2c(c1)OC[C@@H]1Cc3cc(O)c(O)cc3[C@H]21 ZINC000095564154 185010762 /nfs/dbraw/zinc/01/07/62/185010762.db2.gz ZWERDMHQFRTYIN-FVMDXXJSSA-N 0 0 270.284 2.500 1 10 CFCFRN Oc1ccc(CC2=Cc3ccc(O)c(O)c3OC2)cc1O ZINC000040917528 174433258 /nfs/dbraw/zinc/43/32/58/174433258.db2.gz YXQXLHSRJUFMFD-UHFFFAOYSA-N 0 0 286.283 2.528 1 10 CFCFRN C[C@@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O ZINC000045246024 175336493 /nfs/dbraw/zinc/33/64/93/175336493.db2.gz JZZNHBULSIGYTO-VIFPVBQESA-N 0 0 287.290 2.954 1 10 CFCFRN Oc1ccccc1C1=NN[C@@H](c2ccccc2O)C1 ZINC000045371703 175364084 /nfs/dbraw/zinc/36/40/84/175364084.db2.gz INFGLUYMRONKHY-GFCCVEGCSA-N 0 0 254.289 2.537 1 10 CFCFRN O=C(NCc1ccc2[nH]ccc2c1)c1cccc(O)c1O ZINC000072111990 176317835 /nfs/dbraw/zinc/31/78/35/176317835.db2.gz HCKLWDYYGDVKOB-UHFFFAOYSA-N 0 0 282.299 2.509 1 10 CFCFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1COCC2 ZINC000095553200 185007820 /nfs/dbraw/zinc/00/78/20/185007820.db2.gz IWUIICCZWROKOL-UHFFFAOYSA-N 0 0 268.268 2.707 1 10 CFCFRN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(O)cc1 ZINC000095591402 185013892 /nfs/dbraw/zinc/01/38/92/185013892.db2.gz BRQJEINPOOJLPM-MRXNPFEDSA-N 0 0 296.326 2.795 1 10 CFCFRN Cc1cccc2cc(-c3cc(O)c(O)c(O)c3)c(=O)oc12 ZINC000096908582 185128291 /nfs/dbraw/zinc/12/82/91/185128291.db2.gz HJKYWSHJOUJHRM-UHFFFAOYSA-N 0 0 284.267 2.885 1 10 CFCFRN Cc1nc2c(n1CC(C)C)C(=O)c1ccccc1C2=O ZINC000013216713 170540226 /nfs/dbraw/zinc/54/02/26/170540226.db2.gz LMXCIDYZXHSDLV-UHFFFAOYSA-N 0 0 268.316 2.623 1 10 CFCFRN CC(C)CNC(=O)[C@H]1Nc2ccccc2[C@H]2C=CC[C@H]21 ZINC000015952382 170683494 /nfs/dbraw/zinc/68/34/94/170683494.db2.gz ADXDMWLQQWGDOX-XPKDYRNWSA-N 0 0 270.376 2.913 1 10 CFCFRN CCOc1cnc2c(c1C)C(=O)c1oc(C)c(C)c1C2=O ZINC000028005443 171544101 /nfs/dbraw/zinc/54/41/01/171544101.db2.gz WZRTYANJGPKZGJ-UHFFFAOYSA-N 0 0 285.299 2.774 1 10 CFCFRN COc1ccc(-c2c[nH]c3c2C(=O)c2[nH]ccc2C3=O)cc1 ZINC000045316562 175358174 /nfs/dbraw/zinc/35/81/74/175358174.db2.gz JAWJOTPAOYVNAC-UHFFFAOYSA-N 0 0 292.294 2.794 1 10 CFCFRN COc1cc(-c2c(O)c(O)cc3c2COCC3)ccc1O ZINC000095617919 574417036 /nfs/dbraw/zinc/41/70/36/574417036.db2.gz NTXDKLARYKJXCA-UHFFFAOYSA-N 0 0 288.299 2.552 1 10 endogenous,in-man CFCFRN O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCCC1 ZINC000040412035 174254598 /nfs/dbraw/zinc/25/45/98/174254598.db2.gz QWUCIPASPYORAC-VQHVLOKHSA-N 0 0 262.305 2.987 1 10 CFCFRN Cc1nc(C(=O)NC(C)C)c(-c2ccc(O)c(O)c2)s1 ZINC000040980719 174445688 /nfs/dbraw/zinc/44/56/88/174445688.db2.gz ZRXGQMHDSQJOCQ-UHFFFAOYSA-N 0 0 292.360 2.668 1 10 CFCFRN O=c1cc(-c2cccc(F)c2)[nH]c2ccc(O)c(O)c12 ZINC000064447915 527474586 /nfs/dbraw/zinc/47/45/86/527474586.db2.gz CDOJIQVEHJWPAP-UHFFFAOYSA-N 0 0 271.247 2.745 1 10 CFCFRN CCn1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095556393 185008795 /nfs/dbraw/zinc/00/87/95/185008795.db2.gz NOFMLIWSHMJJSL-UHFFFAOYSA-N 0 0 254.293 2.826 1 10 CFCFRN Cc1sc2[nH]c(-c3ccc(O)c(O)c3)nc(=O)c2c1C ZINC000096906966 185127347 /nfs/dbraw/zinc/12/73/47/185127347.db2.gz YKOJOEIHXHEWTI-UHFFFAOYSA-N 0 0 288.328 2.680 1 10 CFCFRN Nc1ccc(OCC2N=NC(=S)N2c2ccccc2)cc1 ZINC000040430883 174259701 /nfs/dbraw/zinc/25/97/01/174259701.db2.gz HQLVGHMXFPUJFW-UHFFFAOYSA-N 0 0 298.371 2.717 1 10 CFCFRN Oc1ccccc1C1=NN[C@H](c2ccccc2O)C1 ZINC000045371697 175364011 /nfs/dbraw/zinc/36/40/11/175364011.db2.gz INFGLUYMRONKHY-LBPRGKRZSA-N 0 0 254.289 2.537 1 10 CFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1cccc(O)c1 ZINC000095587548 185012860 /nfs/dbraw/zinc/01/28/60/185012860.db2.gz AULCQUOBIWEAOD-KRWDZBQOSA-N 0 0 296.326 2.795 1 10 CFCFRN CC(=O)c1ccc([C@@]23O[C@@H]2C(=O)c2ccccc2C3=O)cc1 ZINC000169327668 188658567 /nfs/dbraw/zinc/65/85/67/188658567.db2.gz FUHNSNQJAOVDNA-MSOLQXFVSA-N 0 0 292.290 2.563 1 10 CFCFRN CC[C@H](C)n1c(C)nc2c1C(=O)c1ccccc1C2=O ZINC000013215777 170540085 /nfs/dbraw/zinc/54/00/85/170540085.db2.gz JAQXUKVOOOYTJI-VIFPVBQESA-N 0 0 268.316 2.938 1 10 CFCFRN CC(=O)c1ccc(N2C[C@@H](CN=[N+]=[N-])OC2=O)cc1 ZINC000029407898 171597464 /nfs/dbraw/zinc/59/74/64/171597464.db2.gz LRCJJYOMQSDMAQ-LLVKDONJSA-N 0 0 260.253 2.525 1 10 CFCFRN O=C(Nc1ccccc1)c1cc2ccc(O)c(=O)c-2c[nH]1 ZINC000006575438 170214696 /nfs/dbraw/zinc/21/46/96/170214696.db2.gz LRBIUVIHDLIKSO-UHFFFAOYSA-N 0 0 280.283 2.898 1 10 CFCFRN Cc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000085648509 560066987 /nfs/dbraw/zinc/06/69/87/560066987.db2.gz VFBDSWWXBPKGSV-UHFFFAOYSA-N 0 0 252.269 2.784 1 10 biogenic,in-vitro CFCFRN C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O ZINC000008552351 571692680 /nfs/dbraw/zinc/69/26/80/571692680.db2.gz ANPHVANSJXDRTP-KRXQYRFLSA-N 0 0 284.355 2.996 1 10 endogenous,in-man CFCFRN COc1cc(O)cc2c1-c1cc(O)c(O)cc1CC2 ZINC000014650925 290855728 /nfs/dbraw/zinc/85/57/28/290855728.db2.gz PNCLTOJYJHGZNS-UHFFFAOYSA-N 0 0 258.273 2.578 1 10 biogenic,in-vitro CFCFRN CC(C)CNC(=O)[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21 ZINC000061691663 519739757 /nfs/dbraw/zinc/73/97/57/519739757.db2.gz ADXDMWLQQWGDOX-IVMMDQJWSA-N 0 0 270.376 2.913 3 10 CFCFRN Cc1cc(C(=O)CCC(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000095614966 185016608 /nfs/dbraw/zinc/01/66/08/185016608.db2.gz IUFWRPRMBNNROV-UHFFFAOYSA-N 0 0 288.322 2.681 1 10 CFCFRN O=C1c2onc(-c3ccc(F)cc3)c2C(=O)c2cnccc21 ZINC000084714657 178920195 /nfs/dbraw/zinc/92/01/95/178920195.db2.gz WIPHOJHDZPLGAO-UHFFFAOYSA-N 0 0 294.241 2.651 1 10 CFCFRN CC(C)n1cnc2c1ncnc2NCc1ccccc1O ZINC000013538235 170559661 /nfs/dbraw/zinc/55/96/61/170559661.db2.gz YRYKHYBOCDXRCH-UHFFFAOYSA-N 0 0 283.335 2.725 1 10 CFCFRN CCOC(=O)/C=C/c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095553439 185008101 /nfs/dbraw/zinc/00/81/01/185008101.db2.gz VBJSZHVDYKNTRD-BQYQJAHWSA-N 0 0 296.278 2.631 1 10 CFCFRN Cn1c2c(c3ccc(C=O)cc3c1=O)C(=O)c1ccccc1-2 ZINC000095583226 185013386 /nfs/dbraw/zinc/01/33/86/185013386.db2.gz ZNCPSVYAUSUVEE-UHFFFAOYSA-N 0 0 289.290 2.562 1 10 CFCFRN Oc1ccc(C2=Cc3cc(O)c(O)cc3CC2)cc1O ZINC000085569243 290859477 /nfs/dbraw/zinc/85/94/77/290859477.db2.gz HWWSFZWMSGIFCG-UHFFFAOYSA-N 0 0 270.284 2.996 1 10 biogenic,in-vitro CFCFRN Cc1csc(-c2cn(C)c3c2C(=O)C(N)=CC3=O)n1 ZINC000005543741 170111034 /nfs/dbraw/zinc/11/10/34/170111034.db2.gz ODOJPFBGTNDSCJ-UHFFFAOYSA-N 0 0 273.317 2.572 1 10 CFCFRN COc1cc(C=C2SC(=O)NC2=S)cc(OC)c1O ZINC000005661043 170124927 /nfs/dbraw/zinc/12/49/27/170124927.db2.gz XBLPLLJZXJFVLV-UITAMQMPSA-N 0 0 297.357 2.534 1 10 CFCFRN NC(=O)c1cc2c(cncc2Oc2ccc(N)cc2)s1 ZINC000013864408 170605675 /nfs/dbraw/zinc/60/56/75/170605675.db2.gz BFDUIWWBUSVVMR-UHFFFAOYSA-N 0 0 285.328 2.770 1 10 CFCFRN Cc1coc2cc(-c3ccc(O)c(O)c3)oc(=O)c12 ZINC000045365520 175362342 /nfs/dbraw/zinc/36/23/42/175362342.db2.gz LMNYIHOVVXGRTI-UHFFFAOYSA-N 0 0 258.229 2.773 1 10 CFCFRN CCc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000015204997 560229183 /nfs/dbraw/zinc/22/91/83/560229183.db2.gz SPSWRIOYEJHQJQ-UHFFFAOYSA-N 0 0 252.269 2.730 1 10 biogenic,in-vitro CFCFRN O=C1c2ncn(-c3ccccc3)c2C(=O)c2ccccc21 ZINC000000210611 169575792 /nfs/dbraw/zinc/57/57/92/169575792.db2.gz VHNBWFBTATVTLH-UHFFFAOYSA-N 0 0 274.279 2.648 3 10 CFCFRN NC(=S)N=NC1C(=O)Nc2ccc(Br)cc21 ZINC000018007956 170740038 /nfs/dbraw/zinc/74/00/38/170740038.db2.gz QTAKCQDISKEWPT-BUHFOSPRSA-N 0 0 299.153 2.963 1 10 CFCFRN C[C@H](c1ccccc1)N1Cc2ccc(O)c(O)c2C1=O ZINC000045259528 175337324 /nfs/dbraw/zinc/33/73/24/175337324.db2.gz GVZYXTWEFIFCIY-SNVBAGLBSA-N 0 0 269.300 2.815 1 10 CFCFRN C(=C/N1CCN(c2ncccn2)CC1)\N=N\c1ccccc1 ZINC000045505962 518368331 /nfs/dbraw/zinc/36/83/31/518368331.db2.gz UCAWVEVGBBAGQO-FTROZBPISA-N 0 0 294.362 2.854 1 10 CFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(O)cc1 ZINC000095587188 185013127 /nfs/dbraw/zinc/01/31/27/185013127.db2.gz FMNVINDGKPLSCK-KRWDZBQOSA-N 0 0 296.326 2.795 1 10 CFCFRN Oc1cc2c(c(O)c1O)C=C[C@@H](c1ccccc1)O2 ZINC000096908506 185127727 /nfs/dbraw/zinc/12/77/27/185127727.db2.gz JKMBCZRFBXVQLU-LBPRGKRZSA-N 0 0 256.257 2.950 1 10 CFCFRN CCOC(=O)[C@H]1Nc2c(O)cc(C)cc2[C@@H]2C=CC[C@H]21 ZINC000195411450 130742750 /nfs/dbraw/zinc/74/27/50/130742750.db2.gz VUZIVQROVMBFPJ-HFAKWTLXSA-N 0 0 273.332 2.718 1 10 CFCFRN O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2cn1 ZINC000006575437 170214877 /nfs/dbraw/zinc/21/48/77/170214877.db2.gz SYDQSDKPIPVKLH-UHFFFAOYSA-N 0 0 280.283 2.898 1 10 CFCFRN Oc1cc2c(cc1O)OC[C@H](c1ccc3c(c1)OCO3)C2 ZINC000028875488 171579516 /nfs/dbraw/zinc/57/95/16/171579516.db2.gz DJLSRLIZCRXUKZ-LLVKDONJSA-N 0 0 286.283 2.545 1 10 CFCFRN Oc1ccccc1Cn1cc(Cc2ccccc2)nn1 ZINC000040394640 174252587 /nfs/dbraw/zinc/25/25/87/174252587.db2.gz KUWPZGSOUABMGY-UHFFFAOYSA-N 0 0 265.316 2.623 1 10 CFCFRN COC(=O)c1cccc(C=C2SC(=O)NC2=S)c1 ZINC000095555220 185008705 /nfs/dbraw/zinc/00/87/05/185008705.db2.gz WNARYTLGSKOBHA-TWGQIWQCSA-N 0 0 279.342 2.598 1 10 CFCFRN CC1(C)CC[C@@]23C[C@]2(O1)C(=O)c1ccccc1C3=O ZINC000084689535 178915259 /nfs/dbraw/zinc/91/52/59/178915259.db2.gz HMIMFARHABPIQA-HOTGVXAUSA-N 0 0 256.301 2.784 1 10 CFCFRN C[C@]12O[C@H]1C(=O)c1c(OCc3ccccc3)cccc1C2=O ZINC000169327653 188658657 /nfs/dbraw/zinc/65/86/57/188658657.db2.gz KEXHSDYJZPPQJZ-ZWKOTPCHSA-N 0 0 294.306 2.802 1 10 CFCFRN CSC(=S)NCc1cn(C)c2ccccc12 ZINC000005932689 170157297 /nfs/dbraw/zinc/15/72/97/170157297.db2.gz UDWCHLQLTMUNPW-UHFFFAOYSA-N 0 0 250.392 2.916 1 10 CFCFRN C[C@@H](c1ccccc1)N1Cc2ccc(O)c(O)c2C1=O ZINC000045286280 175353502 /nfs/dbraw/zinc/35/35/02/175353502.db2.gz GVZYXTWEFIFCIY-JTQLQIEISA-N 0 0 269.300 2.815 1 10 CFCFRN O=C1C[C@@H](c2ccc(O)cc2O)Nc2ccccc21 ZINC000073219802 176462580 /nfs/dbraw/zinc/46/25/80/176462580.db2.gz VHCRORMZECDUMS-ZDUSSCGKSA-N 0 0 255.273 2.837 1 10 CFCFRN CC(C)CNC(=O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]21 ZINC000015952380 170683781 /nfs/dbraw/zinc/68/37/81/170683781.db2.gz ADXDMWLQQWGDOX-BJJXKVORSA-N 0 0 270.376 2.913 1 10 CFCFRN CN(C)c1ccc(/C=C/c2ccc3c(c2)no[n+]3[O-])cc1 ZINC000028648406 171568939 /nfs/dbraw/zinc/56/89/39/171568939.db2.gz WPJOTXGFYVEBFA-ONEGZZNKSA-N 0 0 281.315 2.698 1 10 CFCFRN CC(C)COC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095557719 185009218 /nfs/dbraw/zinc/00/92/18/185009218.db2.gz NCIFGQDNGUOKRF-UHFFFAOYSA-N 0 0 298.294 2.868 1 10 CFCFRN O=C(NCc1ccccc1O)c1cc2cc(O)ccc2[nH]1 ZINC000027552711 171520663 /nfs/dbraw/zinc/52/06/63/171520663.db2.gz NWYGTJRSVQJSID-UHFFFAOYSA-N 0 0 282.299 2.509 1 10 CFCFRN COc1cc(C(=O)c2ccsc2N)cc(OC)c1OC ZINC000038277339 174138249 /nfs/dbraw/zinc/13/82/49/174138249.db2.gz XDACIXUWKANDIA-UHFFFAOYSA-N 0 0 293.344 2.587 1 10 CFCFRN