smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1 ZINC000000317144 230365942 /nfs/dbraw/zinc/36/59/42/230365942.db2.gz PIIAIXAFYWQIBJ-UHFFFAOYSA-N 0 0 294.318 2.078 50 10 CECARN O=C1c2nsnc2C(=O)c2cc3ccccc3cc21 ZINC000038815655 361986582 /nfs/dbraw/zinc/98/65/82/361986582.db2.gz NNEUHVCWLVWEIO-UHFFFAOYSA-N 0 0 266.281 2.467 50 10 CECARN CCc1ccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)cc1 ZINC000014009489 529584496 /nfs/dbraw/zinc/58/44/96/529584496.db2.gz FYAPJWAHGGOUBB-LCYFTJDESA-N 0 0 271.316 2.209 50 10 CECARN Cc1cnc(C(=O)NCc2ccc3c(c2)CCCN3C)cn1 ZINC000069416244 362965653 /nfs/dbraw/zinc/96/56/53/362965653.db2.gz BNHPBJUSJBJASB-UHFFFAOYSA-N 0 0 296.374 2.097 50 10 CECARN O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc21 ZINC000000008662 361116127 /nfs/dbraw/zinc/11/61/27/361116127.db2.gz BXPBSBBFPNTFFT-UHFFFAOYSA-N 0 0 286.239 2.282 50 10 in-vitro CECARN CC1(C)OC(=O)C(=Cc2c[nH]nc2-c2ccccc2)C(=O)O1 ZINC000004003081 361295592 /nfs/dbraw/zinc/29/55/92/361295592.db2.gz JVLZYPREIIQVKA-UHFFFAOYSA-N 0 0 298.298 2.296 50 10 CECARN O=[N+]([O-])c1ccc([O-])c(C[NH2+]CC2(O)CCCCC2)c1 ZINC000096403164 394681034 /nfs/dbraw/zinc/68/10/34/394681034.db2.gz FHWLKZIRPPQRET-UHFFFAOYSA-N 0 0 280.324 2.085 50 10 CECARN Cc1cccc2c1N[C@H](c1ccc(O)c(O)c1)NC2=O ZINC000048304157 400193051 /nfs/dbraw/zinc/19/30/51/400193051.db2.gz QVHXCUPFYWHVLF-AWEZNQCLSA-N 0 0 270.288 2.260 50 10 CECARN COCCn1c(C)cc(C=C2SC(=S)NC2=O)c1C ZINC000007734757 170299437 /nfs/dbraw/zinc/29/94/37/170299437.db2.gz ZWPVRAKXUYZJAI-XFFZJAGNSA-N 0 0 296.417 2.240 50 10 CECARN COC(=O)C=C1SC(Nc2ccc(C)c(C)c2)=NC1=O ZINC000009043836 170362196 /nfs/dbraw/zinc/36/21/96/170362196.db2.gz KFAVTDOSAUSJRK-XFFZJAGNSA-N 0 0 290.344 2.402 50 10 CECARN C=C(c1ccc(OC)cc1)C1SC(=S)N(CO)C1=O ZINC000012362109 170479469 /nfs/dbraw/zinc/47/94/69/170479469.db2.gz YZOFZQUEGBDQIA-DHZHZOJOSA-N 0 0 295.385 2.236 50 10 CECARN CN(C)c1ccc(CN(C)C(=O)c2cccnc2)cc1 ZINC000040462393 174271731 /nfs/dbraw/zinc/27/17/31/174271731.db2.gz JNKORVRZVBMUJT-UHFFFAOYSA-N 0 0 269.348 2.420 50 10 CECARN CN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S ZINC000002443661 277005614 /nfs/dbraw/zinc/00/56/14/277005614.db2.gz FNVAWWLZBCWYKN-TWGQIWQCSA-N 0 0 275.358 2.394 50 10 CECARN CCc1nsc(NCc2cccc(O)c2O)n1 ZINC000952992964 615868203 /nfs/dbraw/zinc/86/82/03/615868203.db2.gz UBYGTKJDDXYNSY-UHFFFAOYSA-N 0 0 251.311 2.124 50 10 CECARN CC[C@H](C)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000032895465 361763292 /nfs/dbraw/zinc/76/32/92/361763292.db2.gz XDSZVQNWDYTLDA-ZDUSSCGKSA-N 0 0 276.380 2.390 50 10 CECARN CN(C)c1ccc2c(c1)CN(C(=O)C1CC=CC1)CCO2 ZINC000409420224 344887416 /nfs/dbraw/zinc/88/74/16/344887416.db2.gz ODWRWFRVIMOAPU-UHFFFAOYSA-N 0 0 286.375 2.440 50 10 CECARN COc1ccc(CCN2C(=O)[C@@H](C)SC2=S)cc1 ZINC000585152505 345009150 /nfs/dbraw/zinc/00/91/50/345009150.db2.gz UFZRZUYUVZRUJJ-SECBINFHSA-N 0 0 281.402 2.487 50 10 CECARN Cc1ccccc1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000000126696 361132903 /nfs/dbraw/zinc/13/29/03/361132903.db2.gz FORHIZHMGLXTOV-JLHYYAGUSA-N 0 0 288.372 2.298 50 10 CECARN COC(=O)c1cc(O)c(O)c(OCc2ccccc2)c1 ZINC000000392977 361169435 /nfs/dbraw/zinc/16/94/35/361169435.db2.gz PUIWZZWMNAHWJG-UHFFFAOYSA-N 0 0 274.272 2.463 50 10 CECARN O=C1NN=CC1=CNc1cccc(C(F)(F)F)c1 ZINC000003210171 361268417 /nfs/dbraw/zinc/26/84/17/361268417.db2.gz YVCHBFPVMREYHP-FNORWQNLSA-N 0 0 255.199 2.117 50 10 CECARN O=C1NC(=S)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000012339016 284868404 /nfs/dbraw/zinc/86/84/04/284868404.db2.gz AVXJAQDWWJILLN-YVMONPNESA-N 0 0 266.303 2.084 50 10 CECARN O=C1CSC(=S)N1CCCc1ccccc1 ZINC000035668563 172343534 /nfs/dbraw/zinc/34/35/34/172343534.db2.gz PIFOAVQKRIRPJC-UHFFFAOYSA-N 0 0 251.376 2.480 50 10 CECARN CS(=O)(=O)c1ccc(Oc2ccc(N)cc2)cc1 ZINC000037369477 173158383 /nfs/dbraw/zinc/15/83/83/173158383.db2.gz YLPRHFLWIYEAGT-UHFFFAOYSA-N 0 0 263.318 2.465 50 10 CECARN CC(=C1SC(N2CCOCC2)=NC1=O)c1ccccc1 ZINC000000457394 276825034 /nfs/dbraw/zinc/82/50/34/276825034.db2.gz AYLFOHMZMYASEZ-ACCUITESSA-N 0 0 288.372 2.379 50 10 CECARN CC(=O)NC1=NC(=O)/C(=C\c2ccc(C)cc2)S1 ZINC000001189774 277023809 /nfs/dbraw/zinc/02/38/09/277023809.db2.gz OUHKFYOUMXBMFX-YRNVUSSQSA-N 0 0 260.318 2.101 50 10 CECARN COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000004610613 277441561 /nfs/dbraw/zinc/44/15/61/277441561.db2.gz GWOXNNQRAJIJRH-UHFFFAOYSA-N 0 0 266.252 2.249 50 10 CECARN COc1ccc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000004127831 277997875 /nfs/dbraw/zinc/99/78/75/277997875.db2.gz AMKRBKSZCGCEJK-UHFFFAOYSA-N 0 0 268.268 2.479 50 10 CECARN O=C1/C(=C/c2ccc(O)c(O)c2)N=C2CCCCCN12 ZINC000005072380 280247165 /nfs/dbraw/zinc/24/71/65/280247165.db2.gz BEWNXCQREHNWDR-FLIBITNWSA-N 0 0 272.304 2.253 50 10 CECARN Cc1cc(=O)[nH]c([C@H](C)Sc2nccs2)n1 ZINC000096469065 230378744 /nfs/dbraw/zinc/37/87/44/230378744.db2.gz JFGRVYKGUHKGJQ-ZETCQYMHSA-N 0 0 253.352 2.388 50 10 CECARN COc1ccc(C(=O)N(C)Cc2ccccc2O)c(O)c1 ZINC000042117724 362060045 /nfs/dbraw/zinc/06/00/45/362060045.db2.gz LNVSGVCGQSUZPB-UHFFFAOYSA-N 0 0 287.315 2.379 50 10 CECARN CN(Cc1ccccc1O)C(=O)c1ccccc1O ZINC000042117885 362060138 /nfs/dbraw/zinc/06/01/38/362060138.db2.gz BHFFGKJEDSXGSC-UHFFFAOYSA-N 0 0 257.289 2.370 50 10 CECARN CCCO[C@H]1CCC[N@H+](Cc2ccc(O)c(O)c2)C1 ZINC000067850651 362929157 /nfs/dbraw/zinc/92/91/57/362929157.db2.gz BXOSKHWKJMSSMI-ZDUSSCGKSA-N 0 0 265.353 2.489 50 10 CECARN C[C@H](NS(C)(=O)=O)c1ccc(N2CCCCC2)cc1 ZINC000071385015 363110296 /nfs/dbraw/zinc/11/02/96/363110296.db2.gz LJQRIWKQLVORPT-LBPRGKRZSA-N 0 0 282.409 2.287 50 10 CECARN O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000000118040 361131891 /nfs/dbraw/zinc/13/18/91/361131891.db2.gz JXIVBOLOHGUYQW-UHFFFAOYSA-N 0 0 295.291 2.355 50 10 CECARN COc1ccc(O)c(/C=C2\SC(=S)N(C)C2=O)c1 ZINC000001024261 361197249 /nfs/dbraw/zinc/19/72/49/361197249.db2.gz BUQVTNRDPZKVRD-POHAHGRESA-N 0 0 281.358 2.232 50 10 CECARN CNC(=O)c1[nH]cnc1N=Nc1ccc(OC)cc1OC ZINC000004476837 361317495 /nfs/dbraw/zinc/31/74/95/361317495.db2.gz RJLGXJDDNYSOSE-ISLYRVAYSA-N 0 0 289.295 2.202 50 10 CECARN COC(=O)c1cc(/C=C2\C(=O)Nc3ccccc32)cn1C ZINC000012369359 361379918 /nfs/dbraw/zinc/37/99/18/361379918.db2.gz ZRTLCWIPASDAAQ-GHXNOFRVSA-N 0 0 282.299 2.304 50 10 CECARN CN(C)c1ccc(CNc2cnn(C)c(=O)c2Cl)cc1 ZINC000026082319 361636206 /nfs/dbraw/zinc/63/62/06/361636206.db2.gz DZQNFNCJMSMAHZ-UHFFFAOYSA-N 0 0 292.770 2.112 50 10 CECARN CN(Cc1ccccc1O)c1ccc2nccnc2n1 ZINC000089635720 363984841 /nfs/dbraw/zinc/98/48/41/363984841.db2.gz KCWCGWFSZPCQPZ-UHFFFAOYSA-N 0 0 266.304 2.367 50 10 CECARN CCOC(=O)[C@@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]21 ZINC000101170462 364555630 /nfs/dbraw/zinc/55/56/30/364555630.db2.gz VTFJMPZCUSAADD-NURSFMCSSA-N 0 0 259.305 2.409 50 10 CECARN Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)cnn1C ZINC000002758627 291481361 /nfs/dbraw/zinc/48/13/61/291481361.db2.gz HIAVOYRCQYYFNK-BJMVGYQFSA-N 0 0 281.406 2.338 50 10 CECARN Oc1ccc(/C=C\c2nc([C@@H]3CCOC3)no2)cc1O ZINC000221829317 370246045 /nfs/dbraw/zinc/24/60/45/370246045.db2.gz VFFZMGMWYADLBN-WUWIAWFRSA-N 0 0 274.276 2.155 50 10 CECARN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccnc1 ZINC000225849510 370322547 /nfs/dbraw/zinc/32/25/47/370322547.db2.gz LMQRZRZRAZPVAA-OAHLLOKOSA-N 0 0 281.315 2.485 50 10 CECARN CN(C)c1ccc(CNS(=O)(=O)c2cccs2)cc1 ZINC000007908250 170307219 /nfs/dbraw/zinc/30/72/19/170307219.db2.gz CUKGNFMEBXSRBG-UHFFFAOYSA-N 0 0 296.417 2.293 50 10 CECARN CC1=NNC(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000013396103 170548020 /nfs/dbraw/zinc/54/80/20/170548020.db2.gz CNUUJKVEUNCMOA-UXBLZVDNSA-N 0 0 285.225 2.387 50 10 CECARN Cc1nc(CC(=O)NCc2ccc(N(C)C)cc2)cs1 ZINC000023956815 171428506 /nfs/dbraw/zinc/42/85/06/171428506.db2.gz XTYZLRDELORVHC-UHFFFAOYSA-N 0 0 289.404 2.376 50 10 CECARN COc1ccc(N2CCN(C(=O)NCC(C)C)CC2)cc1 ZINC000009379231 414747208 /nfs/dbraw/zinc/74/72/08/414747208.db2.gz BKQDSSHZIXHORL-UHFFFAOYSA-N 0 0 291.395 2.183 50 10 CECARN CC(=O)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000004787898 275493245 /nfs/dbraw/zinc/49/32/45/275493245.db2.gz WUTYQBPQNVVTGI-UHFFFAOYSA-N 0 0 280.283 2.003 50 10 CECARN CC(=O)Oc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000004416174 275498925 /nfs/dbraw/zinc/49/89/25/275498925.db2.gz WTODJCNVSBJCJT-UHFFFAOYSA-N 0 0 282.251 2.093 50 10 CECARN COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(F)cc1 ZINC000005825895 277050974 /nfs/dbraw/zinc/05/09/74/277050974.db2.gz WEXUBCBYNNWAMY-XYOKQWHBSA-N 0 0 275.279 2.128 50 10 CECARN CC1=CC2=NC(=O)/C(=C/c3ccc(F)cc3)C(=N)N2O1 ZINC000013811628 278494021 /nfs/dbraw/zinc/49/40/21/278494021.db2.gz FDLYQWCBGYVXRI-ZQJZDCJSSA-N 0 0 271.251 2.276 50 10 CECARN Oc1c(F)cccc1[C@@H](Nn1cnnc1)c1ccccc1 ZINC000022018981 623050857 /nfs/dbraw/zinc/05/08/57/623050857.db2.gz AUGBRZKAGGNDRA-AWEZNQCLSA-N 0 0 284.294 2.456 50 10 CECARN O=[N+]([O-])c1ccc([O-])c([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@H]23)c1 ZINC000002496253 623544055 /nfs/dbraw/zinc/54/40/55/623544055.db2.gz OMSRDAVRMZNSER-VHDGCEQUSA-N 0 0 292.335 2.256 50 10 CECARN Cc1ccc(C)n1-c1ccc(C(=O)NC2CC2)cn1 ZINC000064552779 362789043 /nfs/dbraw/zinc/78/90/43/362789043.db2.gz WYLBGZHQZVBHPK-UHFFFAOYSA-N 0 0 255.321 2.381 50 10 CECARN O=C(C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000001747290 361221090 /nfs/dbraw/zinc/22/10/90/361221090.db2.gz IUBVHENRQMZUQG-UHFFFAOYSA-N 0 0 298.250 2.210 50 10 CECARN Cc1nc2ccccc2c(=O)n1-c1ccc(N)cc1 ZINC000002230211 361231427 /nfs/dbraw/zinc/23/14/27/361231427.db2.gz SFPYLVILXJIMJC-UHFFFAOYSA-N 0 0 251.289 2.276 50 10 CECARN CC(C)OC(=O)CCCCCN1C(=O)CSC1=S ZINC000002680251 361245013 /nfs/dbraw/zinc/24/50/13/361245013.db2.gz CWNGBTGCIHBIHX-UHFFFAOYSA-N 0 0 289.422 2.359 50 10 CECARN Cc1cc(/C=C2\NC(=S)N(C)C2=O)c(C)n1C1CC1 ZINC000004690756 361327513 /nfs/dbraw/zinc/32/75/13/361327513.db2.gz OYLRSSAVTATDIO-GHXNOFRVSA-N 0 0 275.377 2.127 50 10 CECARN COc1ccc(CCN2C(=O)CSC2=S)cc1 ZINC000011692206 361361863 /nfs/dbraw/zinc/36/18/63/361361863.db2.gz XKQMYYNWVQQGPH-UHFFFAOYSA-N 0 0 267.375 2.098 50 10 CECARN COc1cccc(C=C2SC(=S)NC2=O)c1OC ZINC000012339020 361377807 /nfs/dbraw/zinc/37/78/07/361377807.db2.gz DCFBHAYQQWSRFH-TWGQIWQCSA-N 0 0 281.358 2.193 50 10 CECARN Cc1noc(C)c1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000015135124 361467683 /nfs/dbraw/zinc/46/76/83/361467683.db2.gz DCMRRVYRBKDDLJ-UHFFFAOYSA-N 0 0 287.363 2.216 50 10 CECARN CCn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cn1 ZINC000017022459 361502541 /nfs/dbraw/zinc/50/25/41/361502541.db2.gz MXGYRJPPIZKRKT-XYOKQWHBSA-N 0 0 290.392 2.359 50 10 CECARN O=C1NC(=S)SC1=CNCc1ccccc1Cl ZINC000020032684 361575004 /nfs/dbraw/zinc/57/50/04/361575004.db2.gz IAWLNOPRBVSQQJ-RMKNXTFCSA-N 0 0 284.793 2.419 50 10 CECARN Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)n1C ZINC000170599392 367384118 /nfs/dbraw/zinc/38/41/18/367384118.db2.gz DWKXEVKNGIXLOY-JTQLQIEISA-N 0 0 288.347 2.106 50 10 CECARN Cc1ccc(C(=O)N[C@H](C)Cc2ccc(O)c(O)c2)n1C ZINC000170599393 367384147 /nfs/dbraw/zinc/38/41/47/367384147.db2.gz DWKXEVKNGIXLOY-SNVBAGLBSA-N 0 0 288.347 2.106 50 10 CECARN CC[C@@H](NC(=O)C[C@@H](O)C(C)C)c1ccccc1O ZINC000095445914 184988524 /nfs/dbraw/zinc/98/85/24/184988524.db2.gz MTDCZMJNEHOSRL-TZMCWYRMSA-N 0 0 265.353 2.367 50 10 CECARN CC1=CN2C(=NC(=O)/C(=C\c3ccco3)C2=N)S1 ZINC000013483172 394465141 /nfs/dbraw/zinc/46/51/41/394465141.db2.gz QNEHKBLPIIBDAT-NYADUSNBSA-N 0 0 259.290 2.447 50 10 CECARN O=C1N=C(N2CCOCC2)S/C1=C/c1cccs1 ZINC000000062347 394447771 /nfs/dbraw/zinc/44/77/71/394447771.db2.gz KIXBNLUJUHXGFK-CSKARUKUSA-N 0 0 280.374 2.051 50 10 CECARN CC1=NNC(=O)C1=CNCc1cccc(C(F)(F)F)c1 ZINC000005625782 170121623 /nfs/dbraw/zinc/12/16/23/170121623.db2.gz XELUCNDNGUBNLQ-XFFZJAGNSA-N 0 0 283.253 2.185 50 10 CECARN CCN1C(=O)/C(=C/c2cccs2)C(C(=O)OC)=C1C ZINC000005895658 170151357 /nfs/dbraw/zinc/15/13/57/170151357.db2.gz LALGOQYPXGQUGX-DHZHZOJOSA-N 0 0 277.345 2.441 50 10 CECARN O=C(C[C@H]1CCCO1)NCc1ccc(N2CCCC2)cc1 ZINC000044942964 175282305 /nfs/dbraw/zinc/28/23/05/175282305.db2.gz RCZGKNOYJQEGOT-MRXNPFEDSA-N 0 0 288.391 2.472 50 10 CECARN CN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S ZINC000000966595 276871495 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/nfs/dbraw/zinc/46/76/85/177467685.db2.gz XKYNNPWQLQGYAH-UHFFFAOYSA-N 0 0 279.390 2.450 50 10 CECARN CC(=O)N1N=C(c2ccccn2)C[C@@H]1c1ccccc1O ZINC000096096344 277021036 /nfs/dbraw/zinc/02/10/36/277021036.db2.gz KCFFJZSTFYBBDA-OAHLLOKOSA-N 0 0 281.315 2.485 50 10 CECARN Oc1cccc(CNc2ncnc3c2ncn3C2CC2)c1O ZINC000952992036 815091757 /nfs/dbraw/zinc/09/17/57/815091757.db2.gz IEEQLWLGFMUBJH-UHFFFAOYSA-N 0 0 297.318 2.185 50 10 CECARN COc1ccc2c(c1)CCCN2CCCn1cncn1 ZINC000032932831 361767788 /nfs/dbraw/zinc/76/77/88/361767788.db2.gz RDGFITMNHLAVGV-UHFFFAOYSA-N 0 0 272.352 2.130 50 10 CECARN CN(C)c1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1 ZINC000065231738 362806009 /nfs/dbraw/zinc/80/60/09/362806009.db2.gz GVIFEIMEPKGABF-UHFFFAOYSA-N 0 0 298.390 2.215 50 10 CECARN CCc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1 ZINC000000101720 361128883 /nfs/dbraw/zinc/12/88/83/361128883.db2.gz AZDHODVNGUVCFU-UHFFFAOYSA-N 0 0 282.295 2.221 50 10 CECARN O=[N+]([O-])c1cc2c(cc1N1CCCCC1)OCO2 ZINC000004710035 361327482 /nfs/dbraw/zinc/32/74/82/361327482.db2.gz UYXXFFMJBRYBKF-UHFFFAOYSA-N 0 0 250.254 2.314 50 10 CECARN CCN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000004508931 361319663 /nfs/dbraw/zinc/31/96/63/361319663.db2.gz BXVWDRQDNRGBSS-RMKNXTFCSA-N 0 0 250.348 2.303 50 10 CECARN CN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S ZINC000006661073 361338891 /nfs/dbraw/zinc/33/88/91/361338891.db2.gz BHBAQRXBNKNQAL-XFFZJAGNSA-N 0 0 293.369 2.289 50 10 CECARN O=C1c2ccc(O)cc2OC[C@@H]1Cc1ccc(O)c(O)c1 ZINC000013481927 361429101 /nfs/dbraw/zinc/42/91/01/361429101.db2.gz KCUXSQJYIWEGRG-JTQLQIEISA-N 0 0 286.283 2.237 50 10 biogenic,in-vitro CECARN COc1ccc(C=C2SC(=S)NC2=O)c(OC)c1 ZINC000013597820 361433638 /nfs/dbraw/zinc/43/36/38/361433638.db2.gz AXWRYCWHNVYLQW-YHYXMXQVSA-N 0 0 281.358 2.193 50 10 CECARN CC[C@@H](NC(=O)CCn1cccn1)c1ccccc1O ZINC000095445918 364381383 /nfs/dbraw/zinc/38/13/83/364381383.db2.gz LNCMDQIWRAHHHR-CYBMUJFWSA-N 0 0 273.336 2.246 50 10 CECARN O=C1NC(c2ccccc2)=C2C(=O)NC(c3ccccc3)=C12 ZINC000100018908 364539092 /nfs/dbraw/zinc/53/90/92/364539092.db2.gz UWHBZLMSPZBZHY-UHFFFAOYSA-N 0 0 288.306 2.069 50 10 CECARN COCC1=NNC(=O)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000100329333 364544674 /nfs/dbraw/zinc/54/46/74/364544674.db2.gz HFBOPQWIJYQLAN-POHAHGRESA-N 0 0 299.252 2.133 50 10 CECARN O=C1NC(=S)S/C1=C\c1ccc(F)c(F)c1 ZINC000009460249 296359647 /nfs/dbraw/zinc/35/96/47/296359647.db2.gz FZMFOYLUEXQYND-YWEYNIOJSA-N 0 0 257.286 2.454 50 10 CECARN Cc1cc(CNC(=O)Cc2cccnc2)ccc1N(C)C ZINC000096410136 394683021 /nfs/dbraw/zinc/68/30/21/394683021.db2.gz AOUZBQHAQGBRLT-UHFFFAOYSA-N 0 0 283.375 2.315 50 10 CECARN CN(C)c1ccc(/C=C/C(=O)NCCCn2cccn2)cc1 ZINC000045936002 400162314 /nfs/dbraw/zinc/16/23/14/400162314.db2.gz DLAVEGLNUQJTCL-JXMROGBWSA-N 0 0 298.390 2.169 50 10 CECARN CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3cccc(O)c3C(=O)[C@H]12 ZINC000252426597 285931001 /nfs/dbraw/zinc/93/10/01/285931001.db2.gz DTYOKLBFUMXVCM-ZQYAWMDMSA-N 0 0 284.311 2.369 50 10 CECARN COc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000032968151 286266861 /nfs/dbraw/zinc/26/68/61/286266861.db2.gz WHLUFVFFGSLISI-PPDFBGJRSA-N 0 0 283.287 2.146 50 10 CECARN COc1ccc(NC(=O)COc2ccc(N)cc2)cc1 ZINC000008306614 170329967 /nfs/dbraw/zinc/32/99/67/170329967.db2.gz QUOXHNDSSAVKJF-UHFFFAOYSA-N 0 0 272.304 2.295 50 10 CECARN Oc1ccc(-c2csc(N3CCOCC3)n2)cc1O ZINC000058215064 175612187 /nfs/dbraw/zinc/61/21/87/175612187.db2.gz LFEDSTXSBTVNCB-UHFFFAOYSA-N 0 0 278.333 2.058 50 10 CECARN CCOc1cccc([C@@H]2NC(=O)c3cccnc3N2)c1O ZINC000065607434 175753597 /nfs/dbraw/zinc/75/35/97/175753597.db2.gz QOBRTILAKHCAAJ-AWEZNQCLSA-N 0 0 285.303 2.040 50 10 CECARN Oc1ccc(-c2csc(CN3CCOCC3)n2)cc1O ZINC000078594767 177357380 /nfs/dbraw/zinc/35/73/80/177357380.db2.gz WFZDKNSAACTWDD-UHFFFAOYSA-N 0 0 292.360 2.054 50 10 CECARN CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S ZINC000001200256 277038243 /nfs/dbraw/zinc/03/82/43/277038243.db2.gz YMPHQZFPOXDNGL-YRNVUSSQSA-N 0 0 292.385 2.247 50 10 CECARN O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1 ZINC000005172555 280281549 /nfs/dbraw/zinc/28/15/49/280281549.db2.gz VGDGBMXDKZEVTF-YDCWOTKKSA-N 0 0 282.302 2.233 50 10 CECARN O=C1NC(=S)NC(=O)C1=Cc1c(O)ccc2ccccc12 ZINC000013081282 280281658 /nfs/dbraw/zinc/28/16/58/280281658.db2.gz HQKYMVHLBNIESB-UHFFFAOYSA-N 0 0 298.323 2.300 50 10 CECARN COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)c(O)c1 ZINC000019325414 295115213 /nfs/dbraw/zinc/11/52/13/295115213.db2.gz QKKVFJQLOJDDMB-UHFFFAOYSA-N 0 0 288.391 2.447 50 10 CECARN CC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)o1 ZINC000016677635 539182577 /nfs/dbraw/zinc/18/25/77/539182577.db2.gz CFZCJTJXYRDIKZ-UITAMQMPSA-N 0 0 267.331 2.313 50 10 CECARN Cc1ccc(C)n1-c1cnn(CC(=O)NCc2ccco2)c1 ZINC000078991377 343969248 /nfs/dbraw/zinc/96/92/48/343969248.db2.gz IBGOAGPBDTWWJH-UHFFFAOYSA-N 0 0 298.346 2.200 50 10 CECARN CC(C)(C)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000048920234 362310601 /nfs/dbraw/zinc/31/06/01/362310601.db2.gz AYHGGQLKNBXHIR-UHFFFAOYSA-N 0 0 276.380 2.186 50 10 CECARN Cc1nc(NCc2cccc(Br)c2O)n(C)n1 ZINC000162484789 344467598 /nfs/dbraw/zinc/46/75/98/344467598.db2.gz VEHANIFAMSBTBB-UHFFFAOYSA-N 0 0 297.156 2.204 50 10 CECARN CONC(=O)c1cc(C)n(-c2cccc(OC)c2)c1C ZINC000057307287 362577324 /nfs/dbraw/zinc/57/73/24/362577324.db2.gz DEGQZYVTNYFTSU-UHFFFAOYSA-N 0 0 274.320 2.394 50 10 CECARN CC(C)(C)c1cnc(SCCNS(C)(=O)=O)s1 ZINC000089725220 179855445 /nfs/dbraw/zinc/85/54/45/179855445.db2.gz YQBCBLHFKJYNBC-UHFFFAOYSA-N 0 0 294.467 2.082 50 10 CECARN CN(C)c1ccc(C=C2CSC(=S)NC2=O)cc1 ZINC000000121629 361131395 /nfs/dbraw/zinc/13/13/95/361131395.db2.gz JJIHTWZCDRSIKT-JXMROGBWSA-N 0 0 278.402 2.284 50 10 CECARN CC(=O)c1cccc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000000215683 361147275 /nfs/dbraw/zinc/14/72/75/361147275.db2.gz HFCNVYIXOOSYQL-UHFFFAOYSA-N 0 0 289.287 2.021 50 10 CECARN S=C(NCc1ccccn1)Nc1ccc2c(c1)OCO2 ZINC000000612159 361189196 /nfs/dbraw/zinc/18/91/96/361189196.db2.gz XRBCUYUUANDJRM-UHFFFAOYSA-N 0 0 287.344 2.297 50 10 CECARN CCn1ncc(C=C2SC(=S)NC2=O)c1C ZINC000002573449 361241615 /nfs/dbraw/zinc/24/16/15/361241615.db2.gz JHFHNTHPLINCJF-YWEYNIOJSA-N 0 0 253.352 2.112 50 10 CECARN CCn1c(=O)[nH]c2ccc3c(c21)C(=O)c1ccccc1C3=O ZINC000004662065 361325891 /nfs/dbraw/zinc/32/58/91/361325891.db2.gz PAWXONRBXDAKFX-UHFFFAOYSA-N 0 0 292.294 2.125 50 10 CECARN CCN1C(=O)S[C@@H](Nc2ccccc2OC)C1=O ZINC000012113051 361372667 /nfs/dbraw/zinc/37/26/67/361372667.db2.gz DUMWGQTXNGOCRQ-SNVBAGLBSA-N 0 0 266.322 2.149 50 10 CECARN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccco1 ZINC000013673045 361435702 /nfs/dbraw/zinc/43/57/02/361435702.db2.gz YRVFBNPRQJPWFY-UHFFFAOYSA-N 0 0 286.331 2.046 50 10 CECARN CN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S ZINC000013733238 361439908 /nfs/dbraw/zinc/43/99/08/361439908.db2.gz SPGFWQDCKCWKRM-YRNVUSSQSA-N 0 0 287.369 2.461 50 10 CECARN Cc1nn(C)c(C)c1C(=O)NCc1ccc(N(C)C)cc1 ZINC000029980883 361693196 /nfs/dbraw/zinc/69/31/96/361693196.db2.gz WMLXZPSQIZXXIM-UHFFFAOYSA-N 0 0 286.379 2.033 50 10 CECARN CC(C)c1cc(CNC(=O)c2ccc(O)c(O)c2)on1 ZINC000097050507 364435083 /nfs/dbraw/zinc/43/50/83/364435083.db2.gz ROKLOLHFUYWFBO-UHFFFAOYSA-N 0 0 276.292 2.139 50 10 CECARN C1Cc2nonc2[C@H](N=N[C@H]2CCCc3nonc32)C1 ZINC000252640647 371460927 /nfs/dbraw/zinc/46/09/27/371460927.db2.gz YWCCNGCRGMOCME-OCAPTIKFSA-N 0 0 274.284 2.360 50 10 CECARN Nc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1 ZINC000000818232 169680279 /nfs/dbraw/zinc/68/02/79/169680279.db2.gz HZLCHYVYYLYEKP-ZDUSSCGKSA-N 0 0 283.331 2.058 50 10 CECARN CCNc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1 ZINC000003208530 169868196 /nfs/dbraw/zinc/86/81/96/169868196.db2.gz SWFBFORKSUQBKG-UHFFFAOYSA-N 0 0 281.311 2.385 50 10 CECARN CCOC(=O)c1nc[nH]c1N=Nc1c(C)nn(C)c1C ZINC000006294458 170189202 /nfs/dbraw/zinc/18/92/02/170189202.db2.gz UIJGNGFUFHRZND-FOCLMDBBSA-N 0 0 276.300 2.352 50 10 CECARN CCn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000009089677 170363202 /nfs/dbraw/zinc/36/32/02/170363202.db2.gz MXDPMCMBRZFDMJ-UHFFFAOYSA-N 0 0 299.355 2.416 50 10 CECARN C[C@@H](CC(=O)NCc1ccc(N(C)C)cc1)n1cccn1 ZINC000020991100 171283793 /nfs/dbraw/zinc/28/37/93/171283793.db2.gz LCABGBAYWCLLCK-ZDUSSCGKSA-N 0 0 286.379 2.217 50 10 CECARN Cc1cc(C(=O)NCCCC(N)=O)c(C)n1-c1ccccc1 ZINC000071851689 176277157 /nfs/dbraw/zinc/27/71/57/176277157.db2.gz ASKIZJHVQCUXGP-UHFFFAOYSA-N 0 0 299.374 2.089 50 10 CECARN COCCCC(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000071896271 176292430 /nfs/dbraw/zinc/29/24/30/176292430.db2.gz KYVXTTHXULIDGR-UHFFFAOYSA-N 0 0 264.369 2.104 50 10 CECARN CC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)o1 ZINC000001235708 275803319 /nfs/dbraw/zinc/80/33/19/275803319.db2.gz CFZCJTJXYRDIKZ-WEVVVXLNSA-N 0 0 267.331 2.313 50 10 CECARN CN1C(=O)/C(=C\c2cccc(O)c2)SC1=S ZINC000004567365 276872094 /nfs/dbraw/zinc/87/20/94/276872094.db2.gz CBGGTDPBXNOALJ-RMKNXTFCSA-N 0 0 251.332 2.223 50 10 CECARN CC(=O)N1CCc2cc(N3CCCC3)c([N+](=O)[O-])cc21 ZINC000016139059 277011826 /nfs/dbraw/zinc/01/18/26/277011826.db2.gz CGFMDKHHMLPOAZ-UHFFFAOYSA-N 0 0 275.308 2.104 50 10 CECARN NC(=O)CN1C(=O)S/C(=C/c2ccccc2)C1=S ZINC000001799980 279560901 /nfs/dbraw/zinc/56/09/01/279560901.db2.gz NKCWNKKOPNMVFT-RMKNXTFCSA-N 0 0 278.358 2.009 50 10 CECARN CN(C)c1ccc(C2N(O)[C@H]3CCCC[C@@H]3N2O)cc1 ZINC000000438520 343350470 /nfs/dbraw/zinc/35/04/70/343350470.db2.gz AODLHHZXIMVQJA-KBPBESRZSA-N 0 0 277.368 2.458 50 10 CECARN C/C=C/C=C\C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000056198723 343614038 /nfs/dbraw/zinc/61/40/38/343614038.db2.gz XQOXPOXZPVUQDZ-IAROGAJJSA-N 0 0 286.375 2.272 50 10 CECARN CCN(Cc1ccoc1)C(=O)c1ccc(O)c(O)c1 ZINC000097235362 344244018 /nfs/dbraw/zinc/24/40/18/344244018.db2.gz ZKGRACPDMQEEAX-UHFFFAOYSA-N 0 0 261.277 2.353 50 10 CECARN CN1C(=O)C(=Cc2cccc3ccccc23)C(=O)N(C)C1=O ZINC000002826185 282605542 /nfs/dbraw/zinc/60/55/42/282605542.db2.gz ASWNTWJFKRCDNA-UHFFFAOYSA-N 0 0 294.310 2.274 50 10 CECARN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1O ZINC000000080982 361124680 /nfs/dbraw/zinc/12/46/80/361124680.db2.gz SEFJOAZEIDRHSW-AWEZNQCLSA-N 0 0 271.316 2.178 50 10 CECARN C=C(c1ccc(OC)cc1)C1SC(=S)N(CO)C1=O ZINC000001030956 361197564 /nfs/dbraw/zinc/19/75/64/361197564.db2.gz YZOFZQUEGBDQIA-FLIBITNWSA-N 0 0 295.385 2.236 50 10 CECARN Cc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000013799966 361442164 /nfs/dbraw/zinc/44/21/64/361442164.db2.gz LXPUOCCHIOCFKW-PTNGSMBKSA-N 0 0 278.311 2.456 50 10 CECARN CC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c21 ZINC000019338964 361528331 /nfs/dbraw/zinc/52/83/31/361528331.db2.gz AUBNUSKWVBCELL-UHFFFAOYSA-N 0 0 289.331 2.482 50 10 CECARN COc1ccc(NS(=O)(=O)Cc2ccc(N)cc2)cc1 ZINC000022150385 361588889 /nfs/dbraw/zinc/58/88/89/361588889.db2.gz AVAADMXSZRMYBG-UHFFFAOYSA-N 0 0 292.360 2.219 50 10 CECARN O=C(c1ccc(O)c(O)c1)N1CCc2cc(F)ccc2C1 ZINC000097050773 364435529 /nfs/dbraw/zinc/43/55/29/364435529.db2.gz RHZNYDAKVOZNKU-UHFFFAOYSA-N 0 0 287.290 2.435 50 10 CECARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccn1 ZINC000101268508 364555648 /nfs/dbraw/zinc/55/56/48/364555648.db2.gz AQFIVCPGOVLAOJ-UHFFFAOYSA-N 0 0 288.303 2.138 50 10 CECARN Cc1c2cccc(C)c2n(C)c1C(=O)NCCn1ccnc1 ZINC000426612560 377425072 /nfs/dbraw/zinc/42/50/72/377425072.db2.gz HARQQMJQMZVOAA-UHFFFAOYSA-N 0 0 296.374 2.422 50 10 CECARN Cc1cc(C)c(O)c(C=C2SC(=S)NC2=O)c1 ZINC000003110049 291818602 /nfs/dbraw/zinc/81/86/02/291818602.db2.gz MWGOODOXMGJYGQ-UITAMQMPSA-N 0 0 265.359 2.498 50 10 CECARN CCOC(=O)c1sc2nccc(OC)c2c1N ZINC000001382039 169697094 /nfs/dbraw/zinc/69/70/94/169697094.db2.gz IUKLQYDVSUVAOO-UHFFFAOYSA-N 0 0 252.295 2.064 50 10 CECARN CN(Cc1ccccc1O)C(=O)c1cc(C2CC2)n[nH]1 ZINC000048606764 394517648 /nfs/dbraw/zinc/51/76/48/394517648.db2.gz ZYEFYGFWKXRICW-UHFFFAOYSA-N 0 0 271.320 2.265 50 10 CECARN COCCC[NH2+]Cc1c([O-])ccc2c(C)c(C)c(=O)oc21 ZINC000008739196 170353528 /nfs/dbraw/zinc/35/35/28/170353528.db2.gz SURHZZOJFBNYFH-UHFFFAOYSA-N 0 0 291.347 2.242 50 10 CECARN NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000001083145 261195089 /nfs/dbraw/zinc/19/50/89/261195089.db2.gz WDKWVDBVMXMBSA-VMPITWQZSA-N 0 0 270.766 2.415 50 10 CECARN Oc1ccccc1C1N(O)[C@H]2CCCC[C@@H]2N1O ZINC000004996778 304845840 /nfs/dbraw/zinc/84/58/40/304845840.db2.gz MOXOCYOVIGSOIX-QWRGUYRKSA-N 0 0 250.298 2.098 50 10 CECARN OC1CCN(c2ccc(CNCC(F)(F)F)cc2)CC1 ZINC000585118528 813683801 /nfs/dbraw/zinc/68/38/01/813683801.db2.gz SCWOJCWVDDVUHI-UHFFFAOYSA-N 0 0 288.313 2.300 50 10 CECARN Cc1cccc(C)c1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926838 361797800 /nfs/dbraw/zinc/79/78/00/361797800.db2.gz PTUFKQHVRUMTOR-SECBINFHSA-N 0 0 294.401 2.149 50 10 CECARN Cc1nn(C)cc1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000096118977 185102055 /nfs/dbraw/zinc/10/20/55/185102055.db2.gz CXPMOUNDBFHWKU-WQLSENKSSA-N 0 0 290.392 2.185 50 10 CECARN CCCNC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000019799643 343374436 /nfs/dbraw/zinc/37/44/36/343374436.db2.gz DUBLVXRZFIWEFC-GHXNOFRVSA-N 0 0 290.344 2.385 50 10 CECARN CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@H]12 ZINC000000340864 343350417 /nfs/dbraw/zinc/35/04/17/343350417.db2.gz DTYOKLBFUMXVCM-VVRHAIDGSA-N 0 0 284.311 2.369 50 10 CECARN CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000018180762 282288467 /nfs/dbraw/zinc/28/84/67/282288467.db2.gz UOUVLKPLCQPNES-UHFFFAOYSA-N 0 0 275.333 2.348 50 10 CECARN CC(C)Cn1cc(NC(=O)c2ccc(O)c(O)c2)cn1 ZINC000170593225 344485243 /nfs/dbraw/zinc/48/52/43/344485243.db2.gz MJULMPWUHQHNFR-UHFFFAOYSA-N 0 0 275.308 2.203 50 10 CECARN C[C@H](NC(=O)[C@@H]1C[C@@H]1C)c1ccc(N2CCOCC2)cc1 ZINC000058407542 362627856 /nfs/dbraw/zinc/62/78/56/362627856.db2.gz SBASYKSEBGKTDY-HEHGZKQESA-N 0 0 288.391 2.356 50 10 CECARN NC1=NN2C(=CS[C@H]2c2ccccc2O)S1 ZINC000059464815 362649787 /nfs/dbraw/zinc/64/97/87/362649787.db2.gz YICRVQYJIAUFTF-VIFPVBQESA-N 0 0 251.336 2.215 50 10 CECARN CN1CCCc2cc(CNC(=O)C[C@H]3CCCO3)ccc21 ZINC000069521073 362975843 /nfs/dbraw/zinc/97/58/43/362975843.db2.gz CVBDMRMPGDNSDL-OAHLLOKOSA-N 0 0 288.391 2.254 50 10 CECARN CCOC(=O)c1nnsc1Nc1ccc(N)cc1 ZINC000001417027 361205374 /nfs/dbraw/zinc/20/53/74/361205374.db2.gz RYUPODSTGDIZPM-UHFFFAOYSA-N 0 0 264.310 2.041 50 10 CECARN Cc1nn(C)cc1/C=C1/SC(=S)N(C(C)C)C1=O ZINC000002751917 361247861 /nfs/dbraw/zinc/24/78/61/361247861.db2.gz ZELXKJYENMRDQL-BJMVGYQFSA-N 0 0 281.406 2.338 50 10 CECARN Nc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1 ZINC000019726943 361548262 /nfs/dbraw/zinc/54/82/62/361548262.db2.gz WSTSJMUNOLJYDB-UHFFFAOYSA-N 0 0 266.300 2.108 50 10 CECARN CCCCC[C@@H]1C[C@@](C)(C2=N[C@@H](N)[SH]=C2)OC1=O ZINC000252619613 371459309 /nfs/dbraw/zinc/45/93/09/371459309.db2.gz LRAAPSPLINXXNS-WQAKAFBOSA-N 0 0 269.390 2.121 50 10 CECARN Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1ccccc1 ZINC000000067286 394447855 /nfs/dbraw/zinc/44/78/55/394447855.db2.gz CKZJWURHZVLUET-NTEUORMPSA-N 0 0 297.383 2.439 50 10 CECARN CC(=O)N1N=C(c2ccncc2)C[C@H]1c1ccccc1O ZINC000004384649 394455343 /nfs/dbraw/zinc/45/53/43/394455343.db2.gz ZVMKQMLHAWOEAX-HNNXBMFYSA-N 0 0 281.315 2.485 50 10 CECARN NC1=NC(=O)C(=Cc2cc(O)ccc2Br)S1 ZINC000005631118 295210233 /nfs/dbraw/zinc/21/02/33/295210233.db2.gz KQYUQPXTMQZNCM-YWEYNIOJSA-N 0 0 299.149 2.084 50 10 CECARN CN1c2ccccc2S[C@@H]2C=CC(CC(N)=O)=C[C@@H]21 ZINC000048024922 362240119 /nfs/dbraw/zinc/24/01/19/362240119.db2.gz GWRSFAVGQQCELY-GXTWGEPZSA-N 0 0 272.373 2.337 50 10 CECARN O=C1C(=O)[C@@H]2[C@@H]1Oc1ccccc1C21SCCCS1 ZINC000075250757 343843395 /nfs/dbraw/zinc/84/33/95/343843395.db2.gz YQIGJNJYMRLOGB-MFKMUULPSA-N 0 0 292.381 2.239 50 10 CECARN CCN1C(=O)/C(=C\c2cc(OC)cnc2F)SC1=S ZINC000606445617 347474257 /nfs/dbraw/zinc/47/42/57/347474257.db2.gz VMPAIULSJIXRED-WEVVVXLNSA-N 0 0 298.364 2.450 50 10 CECARN Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000000276196 361155530 /nfs/dbraw/zinc/15/55/30/361155530.db2.gz OEXQYCQNIVLZIC-UHFFFAOYSA-N 0 0 281.359 2.231 50 10 CECARN Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000003434814 361280323 /nfs/dbraw/zinc/28/03/23/361280323.db2.gz YUDDAGJPUYPYKL-UHFFFAOYSA-N 0 0 284.287 2.348 50 10 CECARN COC(=O)CSc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000012422062 361384493 /nfs/dbraw/zinc/38/44/93/361384493.db2.gz HAKKWKQXIMTANG-UHFFFAOYSA-N 0 0 297.357 2.486 50 10 CECARN Cc1nn(C)cc1/C=C1/SC(N2CCCCC2)=NC1=O ZINC000017022452 361502670 /nfs/dbraw/zinc/50/26/70/361502670.db2.gz CXPMOUNDBFHWKU-XYOKQWHBSA-N 0 0 290.392 2.185 50 10 CECARN Cc1csc([C@H](C)CNC(=O)c2cccc(O)c2O)n1 ZINC000193162264 369900447 /nfs/dbraw/zinc/90/04/47/369900447.db2.gz ODKUXTPPPUESAP-MRVPVSSYSA-N 0 0 292.360 2.396 50 10 CECARN COC(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004954507 170045178 /nfs/dbraw/zinc/04/51/78/170045178.db2.gz CWWXHERCGXEXEN-VQHVLOKHSA-N 0 0 297.357 2.044 50 10 CECARN CCCN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000009892694 170388734 /nfs/dbraw/zinc/38/87/34/170388734.db2.gz GFAOZZHNTUGNMU-JLHYYAGUSA-N 0 0 273.336 2.055 50 10 CECARN CNC(=O)CSc1ncc(-c2ccc(C)cc2)n1C ZINC000010347240 170405053 /nfs/dbraw/zinc/40/50/53/170405053.db2.gz DYQFWYXRPIRGQV-UHFFFAOYSA-N 0 0 275.377 2.234 50 10 CECARN CCOC(=O)N1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000020167852 171040784 /nfs/dbraw/zinc/04/07/84/171040784.db2.gz MLUUSLURTRVWJS-UHFFFAOYSA-N 0 0 291.395 2.027 50 10 CECARN C[C@H](CC(=O)NCc1ccc(N(C)C)cc1)n1cccn1 ZINC000020991103 171283578 /nfs/dbraw/zinc/28/35/78/171283578.db2.gz LCABGBAYWCLLCK-CYBMUJFWSA-N 0 0 286.379 2.217 50 10 CECARN CN(C)c1ccc(/C=C/C=C2/SC(=N)NC2=O)cc1 ZINC000016186335 276881411 /nfs/dbraw/zinc/88/14/11/276881411.db2.gz FRVPVCWIBOJWQK-ZDHPXMGNSA-N 0 0 273.361 2.447 50 10 CECARN CC1=NN2C(=NC(=O)/C(=C/c3cccs3)C2=N)S1 ZINC000004545037 278511595 /nfs/dbraw/zinc/51/15/95/278511595.db2.gz ULJOAUPOQOZVNW-LWRNNSOOSA-N 0 0 276.346 2.387 50 10 CECARN O=C(NCc1ccccc1O)c1ccc(Cn2cccn2)o1 ZINC000084504903 566883382 /nfs/dbraw/zinc/88/33/82/566883382.db2.gz MUXCYJKJOIIDLF-UHFFFAOYSA-N 0 0 297.314 2.160 50 10 CECARN O=[N+]([O-])c1ccc([O-])c([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)c1 ZINC000022017511 623050533 /nfs/dbraw/zinc/05/05/33/623050533.db2.gz OMSRDAVRMZNSER-AEGPPILISA-N 0 0 292.335 2.256 50 10 CECARN CCc1nnsc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000032741132 361753412 /nfs/dbraw/zinc/75/34/12/361753412.db2.gz KENXSRNRXLLNOO-UHFFFAOYSA-N 0 0 290.392 2.097 50 10 CECARN CC[C@@H](C)NC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000039971679 361990782 /nfs/dbraw/zinc/99/07/82/361990782.db2.gz IANWQFWNWMINAW-CYBMUJFWSA-N 0 0 291.395 2.325 50 10 CECARN CC[NH+](CC)Cc1cc([N+](=O)[O-])cc(NC(C)=O)c1[O-] ZINC000096026570 344238184 /nfs/dbraw/zinc/23/81/84/344238184.db2.gz ZXTGBMTTZIMIBA-UHFFFAOYSA-N 0 0 281.312 2.101 50 10 CECARN COc1ccc(N2CCC(NC(=O)[C@H]3C[C@@H]3C)CC2)cc1 ZINC000065488151 362826594 /nfs/dbraw/zinc/82/65/94/362826594.db2.gz JWKZPHMORIMDDJ-LRDDRELGSA-N 0 0 288.391 2.436 50 10 CECARN COCCCN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000013228354 361423262 /nfs/dbraw/zinc/42/32/62/361423262.db2.gz BGPYFQFAECFEOW-LUAWRHEFSA-N 0 0 294.401 2.319 50 10 CECARN CC(C)(C)OC(=O)NCCOc1ccc(N)cc1 ZINC000032107553 361726973 /nfs/dbraw/zinc/72/69/73/361726973.db2.gz IBXPLCWUDLAXJC-UHFFFAOYSA-N 0 0 252.314 2.172 50 10 CECARN COCc1nc(C)cc(N(C)Cc2ccccc2O)n1 ZINC000089635736 363985350 /nfs/dbraw/zinc/98/53/50/363985350.db2.gz SPSNDYRTIFXZHX-UHFFFAOYSA-N 0 0 273.336 2.273 50 10 CECARN Cc1ccc(C(=O)N2CCC3(CCC3)C2)c(O)c1O 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Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1ccccc1F ZINC000000509743 361181796 /nfs/dbraw/zinc/18/17/96/361181796.db2.gz KDLXUWDMZQKAOC-MDWZMJQESA-N 0 0 299.305 2.414 50 10 CECARN CCNc1nc(NCC)nc(Oc2ccc(N)cc2)n1 ZINC000000494328 361182124 /nfs/dbraw/zinc/18/21/24/361182124.db2.gz QIFUSUIZHYFJGC-UHFFFAOYSA-N 0 0 274.328 2.110 50 10 CECARN Nc1ccc(OS(=O)(=O)c2ccc(Cl)c(N)c2)cc1 ZINC000001926440 361225344 /nfs/dbraw/zinc/22/53/44/361225344.db2.gz COMDKLMEFBOYIJ-UHFFFAOYSA-N 0 0 298.751 2.272 50 10 CECARN COc1cccc(/C=C2/SC(=S)N(C)C2=O)c1O ZINC000012367861 361379523 /nfs/dbraw/zinc/37/95/23/361379523.db2.gz USAKTIWMLFERHU-RMKNXTFCSA-N 0 0 281.358 2.232 50 10 CECARN CCc1cccc2c(C=C3C(=O)NC(=S)NC3=O)c[nH]c21 ZINC000013081268 361418496 /nfs/dbraw/zinc/41/84/96/361418496.db2.gz TUASFSCRTZIZLE-UHFFFAOYSA-N 0 0 299.355 2.485 50 10 CECARN CS(=O)(=O)c1ccc(NCc2ccccc2O)cc1 ZINC000019917514 361567393 /nfs/dbraw/zinc/56/73/93/361567393.db2.gz WTSQIANDQINRRQ-UHFFFAOYSA-N 0 0 277.345 2.408 50 10 CECARN CC[C@@H](NC(=O)Cc1ccon1)c1ccccc1O ZINC000095445910 364381056 /nfs/dbraw/zinc/38/10/56/364381056.db2.gz RVLJBWBJOXCKJF-GFCCVEGCSA-N 0 0 260.293 2.190 50 10 CECARN CC[C@H](NC(=O)Cc1ccon1)c1ccccc1O ZINC000095445909 364381415 /nfs/dbraw/zinc/38/14/15/364381415.db2.gz RVLJBWBJOXCKJF-LBPRGKRZSA-N 0 0 260.293 2.190 50 10 CECARN O=C1C(O)=C(c2ccccc2)C(=O)[C@@H]1c1ccccc1 ZINC000100021013 364538734 /nfs/dbraw/zinc/53/87/34/364538734.db2.gz OHQNFRSPZUPPSG-KBPBESRZSA-N 0 0 264.280 2.275 50 10 CECARN COC(=O)c1ccc(NC(=O)c2ccsc2N)cc1 ZINC000006640485 170221431 /nfs/dbraw/zinc/22/14/31/170221431.db2.gz BJSQQJCYPVJESS-UHFFFAOYSA-N 0 0 276.317 2.369 50 10 CECARN CCn1c(-c2ccc(C)cc2)cnc1SCC(N)=O ZINC000008778592 170355495 /nfs/dbraw/zinc/35/54/95/170355495.db2.gz LTFWJHPOIUGYHO-UHFFFAOYSA-N 0 0 275.377 2.456 50 10 CECARN CCOCCCNC(=O)CCCc1ccc(N)cc1 ZINC000045027575 175293115 /nfs/dbraw/zinc/29/31/15/175293115.db2.gz AAAHBQKLLADZDS-UHFFFAOYSA-N 0 0 264.369 2.134 50 10 CECARN CN(Cc1ccccc1O)C(=O)Cc1ccc2c(c1)OCO2 ZINC000050172713 175511332 /nfs/dbraw/zinc/51/13/32/175511332.db2.gz ZYBXYGSBFIUHQE-UHFFFAOYSA-N 0 0 299.326 2.322 50 10 CECARN CCOC(=O)c1sc2ncc([N+](=O)[O-])c(NC)c2c1N ZINC000022147305 623162469 /nfs/dbraw/zinc/16/24/69/623162469.db2.gz JPUXHUSGRUFYGE-UHFFFAOYSA-N 0 0 296.308 2.005 50 10 CECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)Nc1ccccn1 ZINC000096012623 185065708 /nfs/dbraw/zinc/06/57/08/185065708.db2.gz NYZWPPXTXWPRLZ-SNVBAGLBSA-N 0 0 287.319 2.246 50 10 CECARN O=C1c2ccccc2C(=O)N1Cc1ccccc1O ZINC000000385614 361168429 /nfs/dbraw/zinc/16/84/29/361168429.db2.gz JNZNCSGMEUJDQU-UHFFFAOYSA-N 0 0 253.257 2.188 50 10 CECARN C[C@@H]1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1 ZINC000000396011 361170526 /nfs/dbraw/zinc/17/05/26/361170526.db2.gz PMUBPCAHYRLYBT-SNVBAGLBSA-N 0 0 293.322 2.310 50 10 CECARN Cc1nc2ccccc2n1C[C@H](O)COc1ccc(N)cc1 ZINC000000818234 361193769 /nfs/dbraw/zinc/19/37/69/361193769.db2.gz FPLOPSGSKVYYLL-AWEZNQCLSA-N 0 0 297.358 2.367 50 10 CECARN CC1=NN(c2ccccc2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000013497039 361429688 /nfs/dbraw/zinc/42/96/88/361429688.db2.gz QSKSPEPIXLIIFQ-XFNCEPBJSA-N 0 0 285.347 2.062 50 10 CECARN CN(Cc1ccccc1O)C(=O)Cc1cn2ccccc2n1 ZINC000089363616 363957895 /nfs/dbraw/zinc/95/78/95/363957895.db2.gz SPAQPYWSHBQJBG-UHFFFAOYSA-N 0 0 295.342 2.241 50 10 CECARN O=C1NN=CC1=CNc1cccc(C(F)(F)F)c1 ZINC000100408039 364545812 /nfs/dbraw/zinc/54/58/12/364545812.db2.gz YVCHBFPVMREYHP-ALCCZGGFSA-N 0 0 255.199 2.117 50 10 CECARN CN(Cc1ccccc1O)C(=O)Nc1ccccn1 ZINC000048350046 400194605 /nfs/dbraw/zinc/19/46/05/400194605.db2.gz NRBYVUBRQFNTFO-UHFFFAOYSA-N 0 0 257.293 2.451 50 10 CECARN CN(C)c1ccc(CNC(=O)[C@H]2Cc3ccccc3O2)cc1 ZINC000007243807 170273444 /nfs/dbraw/zinc/27/34/44/170273444.db2.gz AWBGKICTPIWIEP-QGZVFWFLSA-N 0 0 296.370 2.373 50 10 CECARN Cn1c(-c2ccc(Cl)cc2)cnc1SCC(N)=O ZINC000007423228 170283653 /nfs/dbraw/zinc/28/36/53/170283653.db2.gz SJUUOIBOIAJDHG-UHFFFAOYSA-N 0 0 281.768 2.318 50 10 CECARN Cc1c([O-])c(C[NH2+]CCO)cc2c3ccccc3c(=O)oc12 ZINC000009047990 170362204 /nfs/dbraw/zinc/36/22/04/170362204.db2.gz YJODPRZSKNWMJK-UHFFFAOYSA-N 0 0 299.326 2.042 50 10 CECARN Nc1ccc(CC(=O)N2CCc3ccccc32)cc1 ZINC000020185765 171049450 /nfs/dbraw/zinc/04/94/50/171049450.db2.gz IGTFWJOHKLVUKX-UHFFFAOYSA-N 0 0 252.317 2.401 50 10 CECARN Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1 ZINC000048523372 175436522 /nfs/dbraw/zinc/43/65/22/175436522.db2.gz ARJXDDNJBILCHZ-UHFFFAOYSA-N 0 0 271.345 2.396 50 10 CECARN CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000004579114 277005873 /nfs/dbraw/zinc/00/58/73/277005873.db2.gz YMEJCAHPHWEJTH-RMKNXTFCSA-N 0 0 280.330 2.426 50 10 CECARN COc1ccc(C2=NC(=C3CCCCCN3)C(=O)O2)cc1 ZINC000006646868 277407820 /nfs/dbraw/zinc/40/78/20/277407820.db2.gz BGCQJYHZPIZBMY-BUHFOSPRSA-N 0 0 286.331 2.374 50 10 CECARN COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000003978794 277833845 /nfs/dbraw/zinc/83/38/45/277833845.db2.gz FFWOKTFYGVYKIR-UHFFFAOYSA-N 0 0 284.267 2.190 50 10 biogenic,in-vitro CECARN Cc1c(-c2ccn(-c3ccc(N)cc3)n2)cnn1C ZINC000012394775 280195647 /nfs/dbraw/zinc/19/56/47/280195647.db2.gz PIVLQYKFEPXYNR-UHFFFAOYSA-N 0 0 253.309 2.163 50 10 CECARN COc1ccc(N2CCN(C(=O)CCSC)CC2)cc1 ZINC000032976285 361769446 /nfs/dbraw/zinc/76/94/46/361769446.db2.gz WCNQZAQZDBLMOQ-UHFFFAOYSA-N 0 0 294.420 2.097 50 10 CECARN COc1ccc(N2CCN(c3cc(C)nc(C)n3)CC2)cc1 ZINC000044711340 362155982 /nfs/dbraw/zinc/15/59/82/362155982.db2.gz QTWRODONGBJWSF-UHFFFAOYSA-N 0 0 298.390 2.429 50 10 CECARN Cc1[nH][nH]c(=O)c1C=C1C(=O)N(c2ccccc2)N=C1C ZINC000100147700 344247386 /nfs/dbraw/zinc/24/73/86/344247386.db2.gz TUPTVHWOKYPNTE-MDWZMJQESA-N 0 0 282.303 2.230 50 10 CECARN CCOC(=O)CC1CCN(c2ccc(N)cc2)CC1 ZINC000001384107 361202377 /nfs/dbraw/zinc/20/23/77/361202377.db2.gz WIKWPYFFKLRAIF-UHFFFAOYSA-N 0 0 262.353 2.438 50 10 CECARN Cc1ccc(C)n1-c1ccccc1-c1c[nH][nH]c1=O ZINC000100239547 364542527 /nfs/dbraw/zinc/54/25/27/364542527.db2.gz JWEGNLFJJHPLFJ-ZDUSSCGKSA-N 0 0 253.305 2.293 50 10 CECARN Cc1cnc([C@H](C)CNC(=O)c2cccc(O)c2O)s1 ZINC000193163063 369900728 /nfs/dbraw/zinc/90/07/28/369900728.db2.gz DGHUKEROHNYRRQ-MRVPVSSYSA-N 0 0 292.360 2.396 50 10 CECARN O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] ZINC000003850744 285022887 /nfs/dbraw/zinc/02/28/87/285022887.db2.gz YCANAXVBJKNANM-UHFFFAOYSA-N 0 0 253.213 2.370 50 10 CECARN CN1C(=O)C(=CNc2cccc(O)c2)SC1=S ZINC000100265129 400247105 /nfs/dbraw/zinc/24/71/05/400247105.db2.gz PONVMDOSRBCCDR-TWGQIWQCSA-N 0 0 266.347 2.136 50 10 CECARN C[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H](C)O1 ZINC000027331325 171513801 /nfs/dbraw/zinc/51/38/01/171513801.db2.gz AUUYEGARRSUMMT-STQMWFEESA-N 0 0 291.395 2.071 50 10 CECARN CC(C)CO[C@@H](C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000042386216 174704941 /nfs/dbraw/zinc/70/49/41/174704941.db2.gz NPZYJOXADPJCJZ-ZDUSSCGKSA-N 0 0 278.396 2.430 50 10 CECARN CN(C)c1cncc(-c2ccnc3c2ccn3C)n1 ZINC000077407400 177264094 /nfs/dbraw/zinc/26/40/94/177264094.db2.gz ZUDAULWTISPEJG-UHFFFAOYSA-N 0 0 253.309 2.096 50 10 CECARN COC(=O)c1sc2nc(C)c([N+](=O)[O-])c(C)c2c1N ZINC000004321450 274010924 /nfs/dbraw/zinc/01/09/24/274010924.db2.gz NJDZJYGVJYAQQG-UHFFFAOYSA-N 0 0 281.293 2.190 50 10 CECARN NN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000004882751 279660131 /nfs/dbraw/zinc/66/01/31/279660131.db2.gz FVNWBTNOMANCCW-YVMONPNESA-N 0 0 270.766 2.415 50 10 CECARN Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000018037075 279707229 /nfs/dbraw/zinc/70/72/29/279707229.db2.gz LLMGLYHILGXNSE-WUKNDPDISA-N 0 0 264.676 2.003 50 10 CECARN CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C\N(C)C ZINC000004951895 281702745 /nfs/dbraw/zinc/70/27/45/281702745.db2.gz HRVHNXUVNDJOMT-NTMALXAHSA-N 0 0 286.360 2.464 50 10 CECARN COc1cccc(/C=C2\SC(=S)N(C)C2=O)c1O ZINC000001041407 326792915 /nfs/dbraw/zinc/79/29/15/326792915.db2.gz USAKTIWMLFERHU-TWGQIWQCSA-N 0 0 281.358 2.232 50 10 CECARN Cc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1 ZINC000000452203 628851917 /nfs/dbraw/zinc/85/19/17/628851917.db2.gz OGIVREKRNQXGTA-UHFFFAOYSA-N 0 0 264.302 2.239 50 10 CECARN CCc1cc(=O)oc2cc(C)c(C[NH+](C)C)c([O-])c12 ZINC000020267249 529508951 /nfs/dbraw/zinc/50/89/51/529508951.db2.gz WTKZVNMJOYGMIM-UHFFFAOYSA-N 0 0 261.321 2.431 50 10 CECARN CN(C)c1ccc(CN(C)C(=O)c2cccn2C)cc1 ZINC000069772486 362998873 /nfs/dbraw/zinc/99/88/73/362998873.db2.gz OQSSWWZPWDFNMR-UHFFFAOYSA-N 0 0 271.364 2.363 50 10 CECARN CCOc1cccc([C@@H]2NC3(CCCC3)C(=O)N2C)c1O ZINC000069894468 363012564 /nfs/dbraw/zinc/01/25/64/363012564.db2.gz PGBMFLRJSXJWHD-CQSZACIVSA-N 0 0 290.363 2.164 50 10 CECARN NC1=NC(=O)C(=CC=Cc2ccccc2[N+](=O)[O-])S1 ZINC000005649723 283409021 /nfs/dbraw/zinc/40/90/21/283409021.db2.gz HQJURLKCMMBMLG-JEFLAVHQSA-N 0 0 275.289 2.080 50 10 CECARN O=S(=O)(Nc1ccc(O)cc1)c1cccc(F)c1 ZINC000003338257 361275368 /nfs/dbraw/zinc/27/53/68/361275368.db2.gz AVDYBCFXQNMJKL-UHFFFAOYSA-N 0 0 267.281 2.332 50 10 CECARN Cc1ccc(F)cc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000003018259 361261348 /nfs/dbraw/zinc/26/13/48/361261348.db2.gz OTPLIEXZSHSFEE-UHFFFAOYSA-N 0 0 279.267 2.266 50 10 CECARN CC(=O)Oc1ccccc1C=C1SC(=S)NC1=O ZINC000012364664 361378883 /nfs/dbraw/zinc/37/88/83/361378883.db2.gz CJQKOYXMJFBCKY-POHAHGRESA-N 0 0 279.342 2.101 50 10 CECARN COC(=O)C1=C(C)NC(=O)/C1=C/c1c(F)cccc1Cl ZINC000004472105 283742509 /nfs/dbraw/zinc/74/25/09/283742509.db2.gz SGBQZEZFNSRCGM-RMKNXTFCSA-N 0 0 295.697 2.439 50 10 CECARN COCc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)CC(C)=N2 ZINC000100857887 364551784 /nfs/dbraw/zinc/55/17/84/364551784.db2.gz LQVDWZKOCRXFBD-AWEZNQCLSA-N 0 0 299.378 2.409 50 10 CECARN CC1(C)C[C@H](NC(=O)C2=CC(=O)CS2)CCO1 ZINC000408513652 375505133 /nfs/dbraw/zinc/50/51/33/375505133.db2.gz GOWXCXBLZFOYRG-MRVPVSSYSA-N 0 0 255.339 2.141 50 10 CECARN O=c1nc2sc3c(cc-2s1)C(=O)c1ccccc1C3=O ZINC000032597769 285226961 /nfs/dbraw/zinc/22/69/61/285226961.db2.gz GXCHGNRASGQSTG-UHFFFAOYSA-N 0 0 299.332 2.445 50 10 CECARN O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1cccc(O)c1O ZINC000193137325 395403226 /nfs/dbraw/zinc/40/32/26/395403226.db2.gz WHNNJRLGYFVROA-VHDGCEQUSA-N 0 0 281.311 2.166 50 10 CECARN [O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3ccc21 ZINC000005777245 296597800 /nfs/dbraw/zinc/59/78/00/296597800.db2.gz GZLLXAACHUGEBR-UHFFFAOYSA-N 0 0 262.268 2.413 50 10 CECARN COCCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000002820090 169834173 /nfs/dbraw/zinc/83/41/73/169834173.db2.gz JAIQTORLZLXKRK-CLFYSBASSA-N 0 0 269.347 2.127 50 10 CECARN COc1cc([N+](=O)[O-])cc(C[NH+]2CCCCC2)c1[O-] ZINC000004986864 170049526 /nfs/dbraw/zinc/04/95/26/170049526.db2.gz DAMYJOMWLBMUCP-UHFFFAOYSA-N 0 0 266.297 2.295 50 10 CECARN COc1cc(OC)c(N=Nc2nc[nH]n2)c(OC)c1 ZINC000005243317 170078728 /nfs/dbraw/zinc/07/87/28/170078728.db2.gz MCDLMYSROVJTDO-JQIJEIRASA-N 0 0 263.257 2.246 50 10 CECARN CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000003897240 275498973 /nfs/dbraw/zinc/49/89/73/275498973.db2.gz FGKGRDOTGFSFDX-UHFFFAOYSA-N 0 0 266.252 2.387 50 10 CECARN CN1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000002766087 276871924 /nfs/dbraw/zinc/87/19/24/276871924.db2.gz TZKNKVSXJSTKDZ-TWGQIWQCSA-N 0 0 251.332 2.223 50 10 CECARN 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CN(C)c1ccc2c(c1)CN(C(=O)c1ccoc1)CCO2 ZINC000575541622 366294506 /nfs/dbraw/zinc/29/45/06/366294506.db2.gz RQAXNFZWBSTUJY-UHFFFAOYSA-N 0 0 286.331 2.380 50 10 CECARN O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000000058116 361122404 /nfs/dbraw/zinc/12/24/04/361122404.db2.gz SBHXYTNGIZCORC-CYBMUJFWSA-N 0 0 288.255 2.216 50 10 biogenic,in-vitro CECARN CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S ZINC000000988776 361195673 /nfs/dbraw/zinc/19/56/73/361195673.db2.gz WBOILOFIBGGYFC-MVTUOISNSA-N 0 0 286.447 2.271 50 10 CECARN O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(F)c1 ZINC000012591846 361394012 /nfs/dbraw/zinc/39/40/12/361394012.db2.gz PWEASAGGEDOKLH-XFXZXTDPSA-N 0 0 292.335 2.128 50 10 CECARN Cc1noc(C)c1C(=O)N[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000097098100 364447478 /nfs/dbraw/zinc/44/74/78/364447478.db2.gz XGTMBRDYEVNBAA-QMMMGPOBSA-N 0 0 290.319 2.064 50 10 CECARN Cn1c(-c2ccccc2)cnc1SCc1cn[nH]n1 ZINC000253426347 371521221 /nfs/dbraw/zinc/52/12/21/371521221.db2.gz STEFBJGJCCBAKP-UHFFFAOYSA-N 0 0 271.349 2.498 50 10 CECARN CCOC(=O)c1ccccc1N1C(=O)CSC1=S ZINC000001149564 169690837 /nfs/dbraw/zinc/69/08/37/169690837.db2.gz MKEULIIWVMWLQE-UHFFFAOYSA-N 0 0 281.358 2.228 50 10 CECARN Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1 ZINC000000109533 292090647 /nfs/dbraw/zinc/09/06/47/292090647.db2.gz IUNNKPLYFKDMBG-UHFFFAOYSA-N 0 0 252.291 2.276 50 10 CECARN COc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000005201186 286267156 /nfs/dbraw/zinc/26/71/56/286267156.db2.gz WHLUFVFFGSLISI-WYBTUVDMSA-N 0 0 283.287 2.146 50 10 CECARN CC1(C)C(=O)NN(c2ccccc2C(F)(F)F)C1=O ZINC000013362481 278179810 /nfs/dbraw/zinc/17/98/10/278179810.db2.gz XCCFILGURZGCDS-UHFFFAOYSA-N 0 0 272.226 2.109 50 10 CECARN CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S ZINC000000969034 361194088 /nfs/dbraw/zinc/19/40/88/361194088.db2.gz OBUJFMWUGVWONR-YHYXMXQVSA-N 0 0 281.358 2.319 50 10 CECARN Cc1cccc(/C=C2\SC(N3CCOCC3)=NC2=O)c1 ZINC000013547521 361430596 /nfs/dbraw/zinc/43/05/96/361430596.db2.gz YTZWRUMUTKKBMT-RAXLEYEMSA-N 0 0 288.372 2.298 50 10 CECARN O=C1C=C(O)C(=O)C1(c1ccccc1)c1ccccc1 ZINC000101459823 364557551 /nfs/dbraw/zinc/55/75/51/364557551.db2.gz UZTRBJCSSHNFKO-UHFFFAOYSA-N 0 0 264.280 2.084 50 10 CECARN Cn1nnnc1CNc1ccccc1C(=O)c1ccccc1 ZINC000252499658 371447397 /nfs/dbraw/zinc/44/73/97/371447397.db2.gz SDRLKDRMCRRASU-UHFFFAOYSA-N 0 0 293.330 2.053 50 10 CECARN O=Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000003844573 285033296 /nfs/dbraw/zinc/03/32/96/285033296.db2.gz IYBZUESRDPHVRV-UHFFFAOYSA-N 0 0 281.223 2.183 50 10 CECARN CN(C)c1ccc(CNC(=O)NCC2CC2)cc1F ZINC000058217812 394564382 /nfs/dbraw/zinc/56/43/82/394564382.db2.gz HWVIMAAITQJRQW-UHFFFAOYSA-N 0 0 265.332 2.101 50 10 CECARN O=C1NN(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000100438548 400247914 /nfs/dbraw/zinc/24/79/14/400247914.db2.gz QNXPCSMGLNDYEZ-SDNWHVSQSA-N 0 0 279.299 2.060 50 10 CECARN CN(C)c1ccc(CNC(=O)[C@@H]2Cc3ccccc3O2)cc1 ZINC000007243806 170273349 /nfs/dbraw/zinc/27/33/49/170273349.db2.gz AWBGKICTPIWIEP-KRWDZBQOSA-N 0 0 296.370 2.373 50 10 CECARN COC(=O)CSc1ncc(-c2ccccc2)n1C ZINC000040462481 174271709 /nfs/dbraw/zinc/27/17/09/174271709.db2.gz GVOBQUFBXOFALP-UHFFFAOYSA-N 0 0 262.334 2.352 50 10 CECARN CCOC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000003879167 273692541 /nfs/dbraw/zinc/69/25/41/273692541.db2.gz BEJYYZULZYIARA-UHFFFAOYSA-N 0 0 295.294 2.221 50 10 CECARN Cc1cc2c(c(C)c1)NC(=O)C2=C1SC(=S)NC1=O ZINC000001199698 280671777 /nfs/dbraw/zinc/67/17/77/280671777.db2.gz ADCMEXLAMYRYJJ-NTMALXAHSA-N 0 0 290.369 2.115 50 10 CECARN CCOc1ccccc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000100247384 528746361 /nfs/dbraw/zinc/74/63/61/528746361.db2.gz UWFHXHPMVRCALT-UHFFFAOYSA-N 0 0 291.303 2.217 50 10 CECARN CC[C@H](C)NC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000039971680 536158181 /nfs/dbraw/zinc/15/81/81/536158181.db2.gz IANWQFWNWMINAW-ZDUSSCGKSA-N 0 0 291.395 2.325 50 10 CECARN COc1ccc(CCN2C(=O)[C@H](C)SC2=S)cc1 ZINC000585152506 345009385 /nfs/dbraw/zinc/00/93/85/345009385.db2.gz UFZRZUYUVZRUJJ-VIFPVBQESA-N 0 0 281.402 2.487 50 10 CECARN Cn1ccc2c1nccc2-c1ccc(-n2cnnc2)nc1 ZINC000077391615 282721807 /nfs/dbraw/zinc/72/18/07/282721807.db2.gz XTPCLBCIERJKMA-UHFFFAOYSA-N 0 0 276.303 2.216 50 10 CECARN Cc1ccc(O)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000000453828 361176097 /nfs/dbraw/zinc/17/60/97/361176097.db2.gz ACKWOVUTCDERGO-UVTDQMKNSA-N 0 0 294.310 2.162 50 10 CECARN CN1C(=O)C(=Cc2ccc3ccccc3c2)C(=O)N(C)C1=O ZINC000012751948 361398028 /nfs/dbraw/zinc/39/80/28/361398028.db2.gz FTPAFQXYQMRJEC-UHFFFAOYSA-N 0 0 294.310 2.274 50 10 CECARN CCC(=O)Oc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000015016416 361465221 /nfs/dbraw/zinc/46/52/21/361465221.db2.gz MGVLTKPGJZDTMD-YFHOEESVSA-N 0 0 293.369 2.491 50 10 CECARN CC12CN3CC(C)(CN(C1)C3c1ccccc1O)C2 ZINC000019324171 361527609 /nfs/dbraw/zinc/52/76/09/361527609.db2.gz BVSOSWSBDCEXFT-UHFFFAOYSA-N 0 0 258.365 2.438 50 10 CECARN CCCOc1cc(N2CCC(O)CC2)ccc1[N+](=O)[O-] ZINC000098095601 364530655 /nfs/dbraw/zinc/53/06/55/364530655.db2.gz GNRWRWGFIYMFLT-UHFFFAOYSA-N 0 0 280.324 2.345 50 10 CECARN COc1cccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c1 ZINC000020237011 286439138 /nfs/dbraw/zinc/43/91/38/286439138.db2.gz RSAMSDMLBHQSIX-PPDFBGJRSA-N 0 0 283.287 2.146 50 10 CECARN Cn1cc(/C=C/C(=O)N2CCc3ccccc32)cn1 ZINC000002761264 169826728 /nfs/dbraw/zinc/82/67/28/169826728.db2.gz PYTMNGHBKZPKCM-VOTSOKGWSA-N 0 0 253.305 2.023 50 10 CECARN Cc1cnc(C)c(-c2ccc(O)c(CN3CCOCC3)c2)n1 ZINC000020326224 171151193 /nfs/dbraw/zinc/15/11/93/171151193.db2.gz POVFCMFSMINGKH-UHFFFAOYSA-N 0 0 299.374 2.298 50 10 CECARN Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1 ZINC000035677243 172347995 /nfs/dbraw/zinc/34/79/95/172347995.db2.gz HMALRDVVVWAKDT-UHFFFAOYSA-N 0 0 265.320 2.165 50 10 CECARN O=C1NCC2=C1[C@@H](c1ccccc1O)Nc1ccccc1N2 ZINC000000448049 304664571 /nfs/dbraw/zinc/66/45/71/304664571.db2.gz VVYXODYYBJFRRQ-MRXNPFEDSA-N 0 0 293.326 2.355 50 10 CECARN COc1ccc(N(C)CC(=O)N2CCCCC2)c(OC)c1 ZINC000095973206 185049252 /nfs/dbraw/zinc/04/92/52/185049252.db2.gz IKYZBJABINYIAQ-UHFFFAOYSA-N 0 0 292.379 2.153 50 10 CECARN CC(C)CO[C@H](C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000042386218 362090224 /nfs/dbraw/zinc/09/02/24/362090224.db2.gz NPZYJOXADPJCJZ-CYBMUJFWSA-N 0 0 278.396 2.430 50 10 CECARN C[C@@H](NCc1ccc2c(c1)CCO2)c1nnc2n1CCCC2 ZINC000095402024 344236877 /nfs/dbraw/zinc/23/68/77/344236877.db2.gz BYAZKKHORKBOMA-GFCCVEGCSA-N 0 0 298.390 2.400 50 10 CECARN Cc1noc(C)c1C(=O)N[C@H](C)Cc1ccc(O)c(O)c1 ZINC000097098101 185531304 /nfs/dbraw/zinc/53/13/04/185531304.db2.gz XGTMBRDYEVNBAA-MRVPVSSYSA-N 0 0 290.319 2.064 50 10 CECARN C[C@H](NC(=O)[C@H]1C[C@H]1C)c1ccc(N2CCOCC2)cc1 ZINC000058407539 362628136 /nfs/dbraw/zinc/62/81/36/362628136.db2.gz SBASYKSEBGKTDY-WWGRRREGSA-N 0 0 288.391 2.356 50 10 CECARN O=S(=O)(Nc1ccc(O)cc1)c1ccc(F)cc1 ZINC000000239836 361150816 /nfs/dbraw/zinc/15/08/16/361150816.db2.gz BJEZQBZYTAKYBC-UHFFFAOYSA-N 0 0 267.281 2.332 50 10 CECARN Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)o1 ZINC000002532411 361238176 /nfs/dbraw/zinc/23/81/76/361238176.db2.gz CPSKSUGGQXXQIX-UHFFFAOYSA-N 0 0 262.261 2.342 50 10 CECARN CCc1ccc(NC2=NC(=O)C(=CC(=O)OC)S2)cc1 ZINC000004551456 361320640 /nfs/dbraw/zinc/32/06/40/361320640.db2.gz PRVAJXANAPWTEG-DHZHZOJOSA-N 0 0 290.344 2.347 50 10 CECARN CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)SC1=S ZINC000004997295 361330197 /nfs/dbraw/zinc/33/01/97/361330197.db2.gz RSDAIFDMYJJCDQ-GQCTYLIASA-N 0 0 270.291 2.019 50 10 CECARN CCNC(=S)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000007659516 361340516 /nfs/dbraw/zinc/34/05/16/361340516.db2.gz JHYDULGAHAUDHW-CYBMUJFWSA-N 0 0 294.420 2.268 50 10 CECARN COC(=O)/C=C1\SC(Cc2ccc(C)cc2)=NC1=O ZINC000012339196 361377787 /nfs/dbraw/zinc/37/77/87/361377787.db2.gz JVSZGRCPFADYFM-FLIBITNWSA-N 0 0 275.329 2.266 50 10 CECARN c1csc(SCCCNc2ncnc3nc[nH]c32)n1 ZINC000095431085 364373957 /nfs/dbraw/zinc/37/39/57/364373957.db2.gz JVAJUNJFBYIDKJ-UHFFFAOYSA-N 0 0 292.393 2.404 50 10 CECARN O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1 ZINC000003892648 285022621 /nfs/dbraw/zinc/02/26/21/285022621.db2.gz QTROOPIDMCZQBL-UHFFFAOYSA-N 0 0 293.322 2.299 50 10 CECARN Cn1c(/C=C/c2cccnc2)nc2ccccc2c1=O ZINC000004817313 170022815 /nfs/dbraw/zinc/02/28/15/170022815.db2.gz FTLLZIWNKCSKDE-CMDGGOBGSA-N 0 0 263.300 2.499 50 10 CECARN O=c1[nH]c(-c2ccc(O)c(O)c2)nc2ccccc21 ZINC000005177945 170073966 /nfs/dbraw/zinc/07/39/66/170073966.db2.gz VQZGOTKVGJAWAS-UHFFFAOYSA-N 0 0 254.245 2.001 50 10 CECARN Cn1cc(C=C2SC(NC3CCCCC3)=NC2=O)cn1 ZINC000007988269 170312150 /nfs/dbraw/zinc/31/21/50/170312150.db2.gz HCTBINJCSAUXPH-GHXNOFRVSA-N 0 0 290.392 2.313 50 10 CECARN O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 ZINC000013515185 170557295 /nfs/dbraw/zinc/55/72/95/170557295.db2.gz VSHUQLRHTJOKTA-XBXARRHUSA-N 0 0 299.326 2.176 50 10 endogenous,in-man CECARN CC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1O ZINC000000032163 278125364 /nfs/dbraw/zinc/12/53/64/278125364.db2.gz VHYOTELTDDKRNU-HNNXBMFYSA-N 0 0 297.314 2.010 50 10 CECARN Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003445999 295354630 /nfs/dbraw/zinc/35/46/30/295354630.db2.gz UPMPABCBSLHARG-UHFFFAOYSA-N 0 0 266.297 2.209 50 10 CECARN COc1cc(C=C2SC(=S)NC2=O)cc(O)c1O ZINC000056636007 343618854 /nfs/dbraw/zinc/61/88/54/343618854.db2.gz BXIDOGUTFBMBHL-XBXARRHUSA-N 0 0 283.330 2.436 50 10 CECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C1=CCCC1 ZINC000097098019 185531275 /nfs/dbraw/zinc/53/12/75/185531275.db2.gz ZDWLYQUEINYSKQ-SNVBAGLBSA-N 0 0 261.321 2.255 50 10 CECARN CC1=NN(c2ccccc2)C(=O)C1=CNCc1ccncc1 ZINC000100149149 185707450 /nfs/dbraw/zinc/70/74/50/185707450.db2.gz UZZSIMYOQMGTOB-FOWTUZBSSA-N 0 0 292.342 2.478 50 10 CECARN CCOc1ccc(N(C)CC(=O)Nc2nncs2)cc1 ZINC000072292482 363127223 /nfs/dbraw/zinc/12/72/23/363127223.db2.gz OEXJTPBMWDKWOK-UHFFFAOYSA-N 0 0 292.364 2.012 50 10 CECARN O=S(=O)(Nc1ccccc1F)c1cccc2nonc21 ZINC000000212858 361146128 /nfs/dbraw/zinc/14/61/28/361146128.db2.gz MNYJQUORQUVOSX-UHFFFAOYSA-N 0 0 293.279 2.163 50 10 CECARN CS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000000620836 361191040 /nfs/dbraw/zinc/19/10/40/361191040.db2.gz ISIPOHXRGVOHNL-UHFFFAOYSA-N 0 0 275.329 2.289 50 10 CECARN CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S ZINC000001818081 361223493 /nfs/dbraw/zinc/22/34/93/361223493.db2.gz OQCYYOYRSWBZIF-TWGQIWQCSA-N 0 0 280.330 2.426 50 10 CECARN O=[N+]([O-])c1ccc(NC(=S)NCc2ccccn2)cc1 ZINC000004608591 184531981 /nfs/dbraw/zinc/53/19/81/184531981.db2.gz ISKRJPBLWFBWAL-UHFFFAOYSA-N 0 0 288.332 2.476 50 10 CECARN Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000003861630 394453679 /nfs/dbraw/zinc/45/36/79/394453679.db2.gz LQGUBLBATBMXHT-UHFFFAOYSA-N 0 0 254.241 2.182 50 10 endogenous,in-man CECARN CC(NC1CC1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000004736837 170007690 /nfs/dbraw/zinc/00/76/90/170007690.db2.gz MYYZMZIRMGRYHR-GXDHUFHOSA-N 0 0 255.321 2.435 50 10 CECARN CCN(CC)C(=O)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000006493413 170206726 /nfs/dbraw/zinc/20/67/26/170206726.db2.gz GSNNJNVVSYRZIU-UHFFFAOYSA-N 0 0 290.407 2.473 50 10 CECARN CCCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C ZINC000006760395 170241548 /nfs/dbraw/zinc/24/15/48/170241548.db2.gz AAIIYRLOEBQFEY-XFXZXTDPSA-N 0 0 275.304 2.362 50 10 CECARN CCC[NH2+]Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000009048354 170361962 /nfs/dbraw/zinc/36/19/62/170361962.db2.gz IGGIEUJBDILASA-UHFFFAOYSA-N 0 0 273.332 2.487 50 10 CECARN CCOC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1 ZINC000013602917 170568016 /nfs/dbraw/zinc/56/80/16/170568016.db2.gz QPZUKUNDNVPAON-YFHOEESVSA-N 0 0 263.318 2.098 50 10 CECARN Nc1ccc(NC(=O)COc2cccc(F)c2)cc1 ZINC000022165430 171365996 /nfs/dbraw/zinc/36/59/96/171365996.db2.gz AMQAJUPEJYFLBF-UHFFFAOYSA-N 0 0 260.268 2.425 50 10 CECARN CN1C(=O)/C(=C\c2ccc(C=O)cc2)SC1=S ZINC000005046005 277005845 /nfs/dbraw/zinc/00/58/45/277005845.db2.gz DLDRJVRRHBGGBZ-UXBLZVDNSA-N 0 0 263.343 2.330 50 10 CECARN CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000004787790 277044623 /nfs/dbraw/zinc/04/46/23/277044623.db2.gz CLSZOXOVVBCADB-UHFFFAOYSA-N 0 0 253.257 2.209 50 10 CECARN CSc1c(C(N)=O)ccc2c1C(=O)c1ccccc1C2=O ZINC000004176977 278169034 /nfs/dbraw/zinc/16/90/34/278169034.db2.gz UGCSMPZZKDTCQN-UHFFFAOYSA-N 0 0 297.335 2.283 50 10 CECARN 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CCOc1cccc([C@H]2NC3(CCCC3)C(=O)N2C)c1O ZINC000069894472 175860182 /nfs/dbraw/zinc/86/01/82/175860182.db2.gz PGBMFLRJSXJWHD-AWEZNQCLSA-N 0 0 290.363 2.164 50 10 CECARN OCC1CCN(c2ccc(CNc3ncccn3)cc2)CC1 ZINC000048367530 260199216 /nfs/dbraw/zinc/19/92/16/260199216.db2.gz GDLGZLAFBDQHIJ-UHFFFAOYSA-N 0 0 298.390 2.297 50 10 CECARN COc1ccc(OC)c(N2C(=O)CSC2=S)c1 ZINC000001045136 295176611 /nfs/dbraw/zinc/17/66/11/295176611.db2.gz HBHNIZVOKGTXQN-UHFFFAOYSA-N 0 0 269.347 2.069 50 10 CECARN Cc1cc(O)c(C2(O)C(=O)c3ccccc3C2=O)cc1C ZINC000033865945 301369346 /nfs/dbraw/zinc/36/93/46/301369346.db2.gz MAJPEEYULJEPMF-UHFFFAOYSA-N 0 0 282.295 2.276 50 10 CECARN CN1C(=O)C(=Cc2ccc(Cl)s2)C(=O)NC1=S ZINC000004525939 517940127 /nfs/dbraw/zinc/94/01/27/517940127.db2.gz FQJNSPDZSOQOJQ-GQCTYLIASA-N 0 0 286.765 2.498 50 10 CECARN CCC1=N[C@H](c2ccc(O)cc2O)N(O)C1(C)C ZINC000023115538 624728778 /nfs/dbraw/zinc/72/87/78/624728778.db2.gz OUQSNPQTCSNMLM-LBPRGKRZSA-N 0 0 250.298 2.431 50 10 CECARN CCC1=NN2C(=NC(=O)/C(=C\c3ccncc3)C2=N)S1 ZINC000005524509 812488757 /nfs/dbraw/zinc/48/87/57/812488757.db2.gz UODPBMSDXFMXJZ-KRMPGRMBSA-N 0 0 285.332 2.111 50 10 CECARN Cc1cccc(C)c1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926839 361798042 /nfs/dbraw/zinc/79/80/42/361798042.db2.gz PTUFKQHVRUMTOR-VIFPVBQESA-N 0 0 294.401 2.149 50 10 CECARN O=C1C(=O)[C@H]2Oc3ccccc3C3(SCCCS3)[C@@H]12 ZINC000075250755 343843459 /nfs/dbraw/zinc/84/34/59/343843459.db2.gz YQIGJNJYMRLOGB-GWCFXTLKSA-N 0 0 292.381 2.239 50 10 CECARN COC(=O)CNC(=O)c1sccc1-n1c(C)ccc1C ZINC000048693906 362298216 /nfs/dbraw/zinc/29/82/16/362298216.db2.gz HCGLNYAAABEMJA-UHFFFAOYSA-N 0 0 292.360 2.058 50 10 CECARN CCOC(=O)c1c(C)nn(-c2ccc(N)cc2)c1C ZINC000000109947 361130355 /nfs/dbraw/zinc/13/03/55/361130355.db2.gz FIEYZIRYXYDMSK-UHFFFAOYSA-N 0 0 259.309 2.248 50 10 in-vivo CECARN COc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000003874026 361291629 /nfs/dbraw/zinc/29/16/29/361291629.db2.gz KXOGXZAXERYOTC-UHFFFAOYSA-N 0 0 253.257 2.053 50 10 in-vivo 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CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004091242 275795558 /nfs/dbraw/zinc/79/55/58/275795558.db2.gz WATKOIAPIUQRLV-UHFFFAOYSA-N 0 0 265.268 2.420 50 10 CECARN COC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001227210 277321122 /nfs/dbraw/zinc/32/11/22/277321122.db2.gz OCFYZNMIYZUIGB-YFHOEESVSA-N 0 0 293.369 2.061 50 10 CECARN Cc1nc2sccn2c1/C=C1\SC(=S)NC1=O ZINC000012627613 279147174 /nfs/dbraw/zinc/14/71/74/279147174.db2.gz VNPKUEFZOIBYNJ-DAXSKMNVSA-N 0 0 281.387 2.193 50 10 CECARN C[C@@H](Cc1ccco1)NC(=O)Cc1ccc(N)cc1 ZINC000037021184 361885831 /nfs/dbraw/zinc/88/58/31/361885831.db2.gz LPWKANNJDZUZSL-NSHDSACASA-N 0 0 258.321 2.152 50 10 CECARN Cc1ncsc1CN(C)C(=O)c1cccc(O)c1O ZINC000126422648 187237955 /nfs/dbraw/zinc/23/79/55/187237955.db2.gz RTXWCFBQMSKRHX-UHFFFAOYSA-N 0 0 278.333 2.135 50 10 CECARN CN1CCCc2cc(CNC(=O)COCC3CC3)ccc21 ZINC000058354775 362624063 /nfs/dbraw/zinc/62/40/63/362624063.db2.gz DNHLDTJCHARPRR-UHFFFAOYSA-N 0 0 288.391 2.112 50 10 CECARN Cc1n[nH]c(C)c1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000065551221 362834438 /nfs/dbraw/zinc/83/44/38/362834438.db2.gz ANVFRVGUONIAHZ-WQLSENKSSA-N 0 0 290.392 2.483 50 10 CECARN O=C1c2ccccc2C(=O)C1(CCO)c1ccccc1 ZINC000000075996 361125206 /nfs/dbraw/zinc/12/52/06/361125206.db2.gz OYTDEHSZFPAZPM-UHFFFAOYSA-N 0 0 266.296 2.386 50 10 CECARN O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O ZINC000002390754 361234285 /nfs/dbraw/zinc/23/42/85/361234285.db2.gz USPMIJCAMCULDC-UHFFFAOYSA-N 0 0 278.235 2.204 50 10 in-vitro CECARN CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000012358823 361378811 /nfs/dbraw/zinc/37/88/11/361378811.db2.gz JJRVRELEASDUMY-YFHOEESVSA-N 0 0 264.375 2.241 50 10 CECARN O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1O ZINC000013602760 361432494 /nfs/dbraw/zinc/43/24/94/361432494.db2.gz ILHRMOKBPRPPSM-XFXZXTDPSA-N 0 0 274.345 2.458 50 10 CECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCC(F)(F)F ZINC000097098099 364447669 /nfs/dbraw/zinc/44/76/69/364447669.db2.gz GNUCJDWXAHFCSR-MRVPVSSYSA-N 0 0 291.269 2.488 50 10 CECARN O=C1NN=C(C(F)(F)F)C1=CNc1ccccc1 ZINC000100408798 364545708 /nfs/dbraw/zinc/54/57/08/364545708.db2.gz ZZCMTJBMIDUOLO-VURMDHGXSA-N 0 0 255.199 2.031 50 10 CECARN CC(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1O ZINC000000032164 169510092 /nfs/dbraw/zinc/51/00/92/169510092.db2.gz VHYOTELTDDKRNU-OAHLLOKOSA-N 0 0 297.314 2.010 50 10 CECARN C[C@H]1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1 ZINC000000396010 169629349 /nfs/dbraw/zinc/62/93/49/169629349.db2.gz PMUBPCAHYRLYBT-JTQLQIEISA-N 0 0 293.322 2.310 50 10 CECARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(F)cc1 ZINC000012550976 296355003 /nfs/dbraw/zinc/35/50/03/296355003.db2.gz YKDGWILAGCSIRT-XFXZXTDPSA-N 0 0 292.335 2.128 50 10 CECARN COc1ccc2c(c1)C(=O)c1ccc(OC)cc1C2=O ZINC000005257366 394457511 /nfs/dbraw/zinc/45/75/11/394457511.db2.gz VZXGMACDZPAQOP-UHFFFAOYSA-N 0 0 268.268 2.479 50 10 CECARN O=C(NCc1ccc(Cl)cn1)c1cccc(O)c1O ZINC000193153005 395403527 /nfs/dbraw/zinc/40/35/27/395403527.db2.gz UPLPIPMLTLLBNL-UHFFFAOYSA-N 0 0 278.695 2.076 50 10 CECARN COc1cccc(CNC(C)=C2SC(=S)NC2=O)c1 ZINC000106566836 400263772 /nfs/dbraw/zinc/26/37/72/400263772.db2.gz MJGZZJLFNYIMAN-DHZHZOJOSA-N 0 0 294.401 2.164 50 10 CECARN CCN1C(=O)/C(=C\C=C2\SCCN2C)SC1=S ZINC000005591686 170117017 /nfs/dbraw/zinc/11/70/17/170117017.db2.gz WBOILOFIBGGYFC-KBXRYBNXSA-N 0 0 286.447 2.271 50 10 CECARN O=C1C/C(=C\c2ccc(O)c(O)c2)C(=O)N1c1ccccc1 ZINC000009051601 170362263 /nfs/dbraw/zinc/36/22/63/170362263.db2.gz RLUHQBYYAFIGIW-XYOKQWHBSA-N 0 0 295.294 2.445 50 10 CECARN COc1ccc(OCC(=O)Nc2ccc(N)cc2)cc1 ZINC000019736312 170850058 /nfs/dbraw/zinc/85/00/58/170850058.db2.gz FCADQZORRVYQOH-UHFFFAOYSA-N 0 0 272.304 2.295 50 10 CECARN CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000012936079 276872265 /nfs/dbraw/zinc/87/22/65/276872265.db2.gz UJMVVELPAAXJSB-RMKNXTFCSA-N 0 0 280.330 2.426 50 10 CECARN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccncc1 ZINC000241287514 278074929 /nfs/dbraw/zinc/07/49/29/278074929.db2.gz LMBWBHUPVWQHGT-HNNXBMFYSA-N 0 0 281.315 2.485 50 10 CECARN CC1=NN(c2ccccc2)C(=O)/C1=C\N1C[C@@H](C)O[C@H](C)C1 ZINC000004865746 278511368 /nfs/dbraw/zinc/51/13/68/278511368.db2.gz KJYZBASWFCQAEB-QYYZECACSA-N 0 0 299.374 2.402 50 10 CECARN Cn1c2ccc(CNc3ccc(O)cc3)cc2n(C)c1=O ZINC000032616926 361748192 /nfs/dbraw/zinc/74/81/92/361748192.db2.gz PWHAXEXCQQLAQL-UHFFFAOYSA-N 0 0 283.331 2.195 50 10 CECARN Cc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1C ZINC000034926802 361797282 /nfs/dbraw/zinc/79/72/82/361797282.db2.gz QLOAVEASPGMSMO-SNVBAGLBSA-N 0 0 294.401 2.149 50 10 CECARN C[NH+](C)Cc1c([O-])ccc2c3c(c(=O)oc21)CCC3 ZINC000001264380 282144176 /nfs/dbraw/zinc/14/41/76/282144176.db2.gz IMYUKKJOLAHMQD-UHFFFAOYSA-N 0 0 259.305 2.049 50 10 CECARN CO[C@@H](C(=O)NCCc1ccc(N)cc1)c1ccccc1 ZINC000050437058 362421054 /nfs/dbraw/zinc/42/10/54/362421054.db2.gz RVXLRHDSDUHCOB-MRXNPFEDSA-N 0 0 284.359 2.315 50 10 CECARN CN1CCCc2cc(CNC(=O)C3CCC3)ccc21 ZINC000058291948 362619821 /nfs/dbraw/zinc/61/98/21/362619821.db2.gz MNFSWKMOYSIUSV-UHFFFAOYSA-N 0 0 258.365 2.485 50 10 CECARN CN1CCCc2cc(CNC(=O)C[C@@H]3CCCO3)ccc21 ZINC000058769751 362639015 /nfs/dbraw/zinc/63/90/15/362639015.db2.gz CVBDMRMPGDNSDL-HNNXBMFYSA-N 0 0 288.391 2.254 50 10 CECARN CC[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1ccccc1O ZINC000069698820 362991041 /nfs/dbraw/zinc/99/10/41/362991041.db2.gz BJDQYHISVFPXIZ-CQSZACIVSA-N 0 0 298.342 2.372 50 10 CECARN CCOc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000000215648 361148091 /nfs/dbraw/zinc/14/80/91/361148091.db2.gz CPUQQAWPMQJSDZ-UHFFFAOYSA-N 0 0 291.303 2.217 50 10 CECARN O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21 ZINC000000058376 361122810 /nfs/dbraw/zinc/12/28/10/361122810.db2.gz YIIIUEPNRRQDPZ-UHFFFAOYSA-N 0 0 292.338 2.345 50 10 CECARN COc1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000001357208 361200949 /nfs/dbraw/zinc/20/09/49/361200949.db2.gz XBZGNTFSVIMJJR-UHFFFAOYSA-N 0 0 274.364 2.144 50 10 CECARN COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 ZINC000001634412 361213031 /nfs/dbraw/zinc/21/30/31/361213031.db2.gz QSFREBZMBNRGOK-UHFFFAOYSA-N 0 0 273.288 2.497 50 10 in-vitro 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O=C1NC(=S)SC1=CNCc1ccc(Cl)cc1 ZINC000100400675 364545897 /nfs/dbraw/zinc/54/58/97/364545897.db2.gz GPXQORMBULVSKM-RMKNXTFCSA-N 0 0 284.793 2.419 50 10 CECARN NS(=O)(=O)c1ccc(N=NN2CCCCCC2)cc1 ZINC000252596291 371458320 /nfs/dbraw/zinc/45/83/20/371458320.db2.gz CIAKXEZVKQYCME-UHFFFAOYSA-N 0 0 282.369 2.209 50 10 CECARN O=C([O-])c1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1 ZINC000016401288 304250781 /nfs/dbraw/zinc/25/07/81/304250781.db2.gz XOLHBSQWZCKWCG-HNNXBMFYSA-N 0 0 285.299 2.031 50 10 CECARN CCOc1ccc(N2C(=O)CSC2=S)cc1 ZINC000001227473 169691944 /nfs/dbraw/zinc/69/19/44/169691944.db2.gz FDDUMUCIBCSUHO-UHFFFAOYSA-N 0 0 253.348 2.450 50 10 CECARN CC(NCc1ccc(C)cc1)=C1SC(=S)NC1=O ZINC000109184455 400269996 /nfs/dbraw/zinc/26/99/96/400269996.db2.gz YPKJUNRXCHIRTN-PKNBQFBNSA-N 0 0 278.402 2.464 50 10 CECARN Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000006828925 170247251 /nfs/dbraw/zinc/24/72/51/170247251.db2.gz GDWYNMJJTYOEJX-UHFFFAOYSA-N 0 0 263.278 2.491 50 10 CECARN CN(C)c1ccc(CNC(=O)c2ccccn2)cc1 ZINC000008170698 170322696 /nfs/dbraw/zinc/32/26/96/170322696.db2.gz YLQIEYCDVFRCGG-UHFFFAOYSA-N 0 0 255.321 2.078 50 10 CECARN Nc1ccc(CCn2cc(Br)cn2)cc1 ZINC000038054123 174065619 /nfs/dbraw/zinc/06/56/19/174065619.db2.gz KVGPLPZKUQWGTC-UHFFFAOYSA-N 0 0 266.142 2.471 50 10 CECARN COc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004042240 295277632 /nfs/dbraw/zinc/27/76/32/295277632.db2.gz BYQWRZGQEZAOPQ-UHFFFAOYSA-N 0 0 254.241 2.176 50 10 biogenic,in-vitro CECARN CCc1nsc(NCc2c(O)cccc2O)n1 ZINC000952877439 815073397 /nfs/dbraw/zinc/07/33/97/815073397.db2.gz QBTLPFLNUQHFHM-UHFFFAOYSA-N 0 0 251.311 2.124 50 10 CECARN CC(C)(C)OC(=O)N(CCO)Cc1ccccc1O ZINC000034927165 361797191 /nfs/dbraw/zinc/79/71/91/361797191.db2.gz CFFJQVJUCSKTGE-UHFFFAOYSA-N 0 0 267.325 2.122 50 10 CECARN Cc1ccnc(SCC(=O)c2ccc(O)c(O)c2)n1 ZINC000051331930 362429549 /nfs/dbraw/zinc/42/95/49/362429549.db2.gz DKCUQPLGUOOLNL-UHFFFAOYSA-N 0 0 276.317 2.171 50 10 CECARN CSCC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000060678840 362667925 /nfs/dbraw/zinc/66/79/25/362667925.db2.gz MTOZJCCEJZAYCW-UHFFFAOYSA-N 0 0 252.383 2.074 50 10 CECARN CCN1NNc2cc(C(=O)N=NC(=O)c3ccco3)ccc21 ZINC000606347338 347465928 /nfs/dbraw/zinc/46/59/28/347465928.db2.gz BNLZOBNKRQLHKR-UHFFFAOYSA-N 0 0 299.290 2.384 50 10 CECARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1Cl ZINC000000452155 361176084 /nfs/dbraw/zinc/17/60/84/361176084.db2.gz NRBXLENEPFVZDW-YFHOEESVSA-N 0 0 277.707 2.300 50 10 CECARN CN(C)c1ccc(N2C(=O)CSC2=S)cc1 ZINC000001151546 361198125 /nfs/dbraw/zinc/19/81/25/361198125.db2.gz OAWQCQRGAPYJDD-UHFFFAOYSA-N 0 0 252.364 2.117 50 10 CECARN O=C1c2ccc(O)cc2OC[C@H]1Cc1ccc(O)c(O)c1 ZINC000013481926 361429681 /nfs/dbraw/zinc/42/96/81/361429681.db2.gz KCUXSQJYIWEGRG-SNVBAGLBSA-N 0 0 286.283 2.237 50 10 biogenic,in-vitro CECARN CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC)c1O ZINC000023281814 361598083 /nfs/dbraw/zinc/59/80/83/361598083.db2.gz PURLTKMMOTYSKJ-CYBMUJFWSA-N 0 0 293.363 2.318 50 10 CECARN 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