smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(CC(=O)NCc2cccc(CO)c2)cc1 ZINC000226335192 936626113 /nfs/dbraw/zinc/62/61/13/936626113.db2.gz LYLRMDIXBMMGIT-UHFFFAOYSA-N 0 0 270.332 1.620 50 10 CDCARN CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000002882482 355986718 /nfs/dbraw/zinc/98/67/18/355986718.db2.gz BSCKIUFNLGBVIB-UHFFFAOYSA-N 0 0 288.303 1.519 50 10 CDCARN CSCC[C@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000003126277 355993838 /nfs/dbraw/zinc/99/38/38/355993838.db2.gz WGJWHKHJFLIAEM-JTQLQIEISA-N 0 0 255.339 1.688 50 10 CDCARN COc1cc([N+](=O)[O-])cc(CN2CC[NH+](C)CC2)c1[O-] ZINC000019608797 356493312 /nfs/dbraw/zinc/49/33/12/356493312.db2.gz KBNBUMWBHVAHCL-UHFFFAOYSA-N 0 0 281.312 1.056 50 10 CDCARN CO[C@H](C)CS(=O)(=O)Nc1cc(C)c(O)c(C)c1 ZINC000252481984 189974960 /nfs/dbraw/zinc/97/49/60/189974960.db2.gz CWHAEEYENHDLCB-SNVBAGLBSA-N 0 0 273.354 1.786 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C\c2ccccc2F)S1 ZINC000006195792 170181934 /nfs/dbraw/zinc/18/19/34/170181934.db2.gz QBTWANXVVFDKRJ-UXBLZVDNSA-N 0 0 264.281 1.932 50 10 CDCARN CNC(=O)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000095948421 351453888 /nfs/dbraw/zinc/45/38/88/351453888.db2.gz GZNSHHRRMREIQH-RMKNXTFCSA-N 0 0 278.358 1.535 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1[N+](=O)[O-] ZINC000000325153 355904336 /nfs/dbraw/zinc/90/43/36/355904336.db2.gz BKJTZBOKFVHOKF-UHFFFAOYSA-N 0 0 277.261 1.349 50 10 CDCARN Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 ZINC000018163844 356468520 /nfs/dbraw/zinc/46/85/20/356468520.db2.gz GYSSMOSVLZXNJL-UHFFFAOYSA-N 0 0 292.316 1.465 50 10 biogenic CDCARN Oc1ccccc1C(N1CCOCC1)N1CCOCC1 ZINC000019321733 356814945 /nfs/dbraw/zinc/81/49/45/356814945.db2.gz FPGCNELEVRCISV-UHFFFAOYSA-N 0 0 278.352 1.055 50 10 CDCARN CN(C)c1ccc(CNc2ccc3nnnn3n2)cc1 ZINC000012561926 369565843 /nfs/dbraw/zinc/56/58/43/369565843.db2.gz LNYOCNGJFHIJMJ-UHFFFAOYSA-N 0 0 269.312 1.197 50 10 CDCARN Cc1nc(Nc2ccc(N)cc2)cc(N2CCOCC2)n1 ZINC000206579794 374177234 /nfs/dbraw/zinc/17/72/34/374177234.db2.gz VYVOREWGNIZQHO-UHFFFAOYSA-N 0 0 285.351 1.947 50 10 CDCARN Oc1ccc(-c2cncnc2)cc1CN1CCOCC1 ZINC000020453268 171208176 /nfs/dbraw/zinc/20/81/76/171208176.db2.gz HVBHEZNIPNHKDI-UHFFFAOYSA-N 0 0 271.320 1.681 50 10 CDCARN COCCN(CCC(N)=O)c1ccc(OC)cc1 ZINC000027388206 171515928 /nfs/dbraw/zinc/51/59/28/171515928.db2.gz UKHPPVPWWZAZQT-UHFFFAOYSA-N 0 0 252.314 1.023 50 10 CDCARN COC(=O)Cc1ccc(-c2csc(N)n2)n1C ZINC000044676251 175226907 /nfs/dbraw/zinc/22/69/07/175226907.db2.gz VIAXDOSZZNKITP-UHFFFAOYSA-N 0 0 251.311 1.446 50 10 CDCARN CN(C)c1ccc(CN(C)C(=O)[C@H]2CCCO2)cc1 ZINC000095964450 185044169 /nfs/dbraw/zinc/04/41/69/185044169.db2.gz YLNQMMODURNUIV-CQSZACIVSA-N 0 0 262.353 1.890 50 10 CDCARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCC(F)(F)F)C(=O)C2=O ZINC000002137442 355961131 /nfs/dbraw/zinc/96/11/31/355961131.db2.gz JIGQWECNHDRQHO-NEPJUHHUSA-N 0 0 291.269 1.629 50 10 biogenic CDCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1OC ZINC000004152042 375895443 /nfs/dbraw/zinc/89/54/43/375895443.db2.gz HUKXEGMFZIIKGY-XFXZXTDPSA-N 0 0 287.315 1.998 50 10 CDCARN O=C(NC1Cc2ccccc2C1)c1cccc(O)c1O ZINC000193163770 393246189 /nfs/dbraw/zinc/24/61/89/393246189.db2.gz RXHKVVYGICTJNC-UHFFFAOYSA-N 0 0 269.300 1.995 50 10 CDCARN COc1ccc2c(c1)CCCN2CCC(=O)NC(N)=O ZINC000009368549 134673137 /nfs/dbraw/zinc/67/31/37/134673137.db2.gz SOZXOTCOEITILC-UHFFFAOYSA-N 0 0 277.324 1.033 50 10 CDCARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(C)c1O ZINC000005457727 170100796 /nfs/dbraw/zinc/10/07/96/170100796.db2.gz POHQGHOMJNBYNN-GFCCVEGCSA-N 0 0 290.319 1.892 50 10 CDCARN Nc1sccc1C(=O)NCc1ccc2c(c1)OCO2 ZINC000006829249 170247489 /nfs/dbraw/zinc/24/74/89/170247489.db2.gz ZOIXXKWBKODUNC-UHFFFAOYSA-N 0 0 276.317 1.989 50 10 CDCARN CN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O ZINC000000051089 277003156 /nfs/dbraw/zinc/00/31/56/277003156.db2.gz UHTIGHUCPGBSBE-UHFFFAOYSA-N 0 0 267.284 1.891 50 10 CDCARN CC1(C)OC(=O)C(=CNc2nccs2)C(=O)O1 ZINC000000215686 278409241 /nfs/dbraw/zinc/40/92/41/278409241.db2.gz SCTPWGMRVGSKQC-UHFFFAOYSA-N 0 0 254.267 1.275 50 10 CDCARN COc1ccc(N2CCN(C(=O)c3cccn3C)CC2)cc1 ZINC000009885519 536689846 /nfs/dbraw/zinc/68/98/46/536689846.db2.gz HHDDUPPDUIZOPT-UHFFFAOYSA-N 0 0 299.374 1.996 50 10 CDCARN N=C1/C(=C\c2cccs2)C(=O)N=C2SC=NN21 ZINC000004917296 687706710 /nfs/dbraw/zinc/70/67/10/687706710.db2.gz IXDVGCIHLHAJSI-MPXNMPGESA-N 0 0 262.319 1.997 50 10 CDCARN COc1ccc(/C=C2\SC(=S)N(N)C2=O)c(OC)c1 ZINC000015016276 356403964 /nfs/dbraw/zinc/40/39/64/356403964.db2.gz JFACPJRPPQVSFL-YHYXMXQVSA-N 0 0 296.373 1.779 50 10 CDCARN Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)n(C)n1 ZINC000095446619 184988829 /nfs/dbraw/zinc/98/88/29/184988829.db2.gz NIPUAALFWUNCER-UHFFFAOYSA-N 0 0 275.308 1.112 50 10 CDCARN CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O ZINC000003189284 276872216 /nfs/dbraw/zinc/87/22/16/276872216.db2.gz GOLASROORCXIBD-UHFFFAOYSA-N 0 0 289.247 1.029 50 10 CDCARN CC(=O)N1[C@@H](c2ccccc2O)C[C@]2(C)CC(=O)N[C@@H]12 ZINC000004108705 278075370 /nfs/dbraw/zinc/07/53/70/278075370.db2.gz BRNDFZWNWNSMHC-BYCMXARLSA-N 0 0 274.320 1.538 50 10 CDCARN O=c1[nH]c2ccccc2cc1C=C1C(=O)NC(=S)NC1=O ZINC000018206888 280387675 /nfs/dbraw/zinc/38/76/75/280387675.db2.gz SEEZKTOCLICXGJ-UHFFFAOYSA-N 0 0 299.311 1.283 50 10 CDCARN CC1=CC2=NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C(=N)N2O1 ZINC000005013691 281670431 /nfs/dbraw/zinc/67/04/31/281670431.db2.gz GVBXPISQQNMEDI-DBIHJRTBSA-N 0 0 288.219 1.638 50 10 CDCARN COCCS(=O)(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000096436432 329526270 /nfs/dbraw/zinc/52/62/70/329526270.db2.gz QWDPNQYLCQSKIK-UHFFFAOYSA-N 0 0 286.397 1.127 50 10 CDCARN O=C(COc1ccc(N2CCCC2)cc1)N1CCOCC1 ZINC000096455291 230377014 /nfs/dbraw/zinc/37/70/14/230377014.db2.gz WBGDSOYJWFZDDZ-UHFFFAOYSA-N 0 0 290.363 1.524 50 10 CDCARN O=C(CSc1ncccn1)c1ccc(O)c(O)c1 ZINC000000314355 355903779 /nfs/dbraw/zinc/90/37/79/355903779.db2.gz RDCTUZFAHOHAHR-UHFFFAOYSA-N 0 0 262.290 1.863 50 10 CDCARN COc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-] ZINC000004476511 356031738 /nfs/dbraw/zinc/03/17/38/356031738.db2.gz UTZFWQQEGYYICA-PLNGDYQASA-N 0 0 264.281 1.779 50 10 CDCARN COc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 ZINC000034926844 356824167 /nfs/dbraw/zinc/82/41/67/356824167.db2.gz GXCWLFDNNNQEPI-SECBINFHSA-N 0 0 296.373 1.540 50 10 CDCARN O=C1NN=CC1=CNCc1cccc(C(F)(F)F)c1 ZINC000100407846 374157728 /nfs/dbraw/zinc/15/77/28/374157728.db2.gz KHIOBNIJZVUPOU-RMKNXTFCSA-N 0 0 269.226 1.795 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C/c1cccc(C)c1 ZINC000033431973 171796164 /nfs/dbraw/zinc/79/61/64/171796164.db2.gz GHGOQACSVRNRMR-XYOKQWHBSA-N 0 0 257.289 1.955 50 10 CDCARN CCn1ncc(CNCc2ccc(OC)c(C)c2)n1 ZINC000838921438 695214814 /nfs/dbraw/zinc/21/48/14/695214814.db2.gz AYNFYKPKDZIPTR-UHFFFAOYSA-N 0 0 260.341 1.905 50 10 CDCARN Nc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1 ZINC000003877709 725391579 /nfs/dbraw/zinc/39/15/79/725391579.db2.gz PUHDSOZVRXUARQ-UHFFFAOYSA-N 0 0 263.322 1.652 50 10 CDCARN Cc1ccccc1C(=O)NN1C(=O)CSC1=S ZINC000000969921 355926034 /nfs/dbraw/zinc/92/60/34/355926034.db2.gz BEJRBARECMNMAM-UHFFFAOYSA-N 0 0 266.347 1.500 50 10 CDCARN Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 ZINC000000119985 355889196 /nfs/dbraw/zinc/88/91/96/355889196.db2.gz PFTAWBLQPZVEMU-HIFRSBDPSA-N 0 0 290.271 1.546 50 10 endogenous,in-man CDCARN COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C ZINC000003003496 355990964 /nfs/dbraw/zinc/99/09/64/355990964.db2.gz ISXNHLVNGVXSSC-UHFFFAOYSA-N 0 0 288.303 1.437 50 10 CDCARN CCN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000002092295 355960438 /nfs/dbraw/zinc/96/04/38/355960438.db2.gz YLMOGURHODEOSY-UHFFFAOYSA-N 0 0 289.360 1.057 50 10 CDCARN COc1ccc(N(CCC(N)=O)CC(F)(F)F)cc1 ZINC000012545075 368690494 /nfs/dbraw/zinc/69/04/94/368690494.db2.gz PTXWUHDSJKIAEC-UHFFFAOYSA-N 0 0 276.258 1.939 50 10 CDCARN Cc1cccc(CNC=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000019691554 374776382 /nfs/dbraw/zinc/77/63/82/374776382.db2.gz DBMSAUKKIUNGBN-UHFFFAOYSA-N 0 0 287.319 1.019 50 10 CDCARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1O ZINC000000036816 169512721 /nfs/dbraw/zinc/51/27/21/169512721.db2.gz HMBGNUFJIYNIHN-CYBMUJFWSA-N 0 0 290.319 1.925 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(OC)c1 ZINC000000112574 169540280 /nfs/dbraw/zinc/54/02/80/169540280.db2.gz CUKWMJCKEPMFGC-WQLSENKSSA-N 0 0 273.288 1.655 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1c(F)cccc1Cl ZINC000000094284 296359300 /nfs/dbraw/zinc/35/93/00/296359300.db2.gz UIVRPWKHFUBICJ-UHFFFAOYSA-N 0 0 284.699 1.393 50 10 CDCARN COc1cccc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000100247302 533617702 /nfs/dbraw/zinc/61/77/02/533617702.db2.gz VJUROJBWDHBLOX-UHFFFAOYSA-N 0 0 277.276 1.827 50 10 CDCARN Cc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000002837516 292090777 /nfs/dbraw/zinc/09/07/77/292090777.db2.gz MOQAOCDNPJXTCP-UHFFFAOYSA-N 0 0 258.277 1.429 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1 ZINC000004819688 170022646 /nfs/dbraw/zinc/02/26/46/170022646.db2.gz GKVJGCUIEQANDY-UXBLZVDNSA-N 0 0 291.288 1.701 50 10 CDCARN Cc1nn(CCC(N)=O)c(C)c1-c1ccnc2c1ccn2C ZINC000072168916 176332584 /nfs/dbraw/zinc/33/25/84/176332584.db2.gz AGPFTZSUCKGIIK-UHFFFAOYSA-N 0 0 297.362 1.929 50 10 CDCARN O=C1NC(=S)NC1=Cc1ccc(N2CCCC2)c(F)c1 ZINC000013511108 357113562 /nfs/dbraw/zinc/11/35/62/357113562.db2.gz WGZOIRWRWYEZIR-FLIBITNWSA-N 0 0 291.351 1.771 50 10 CDCARN CC1(C)OC(=O)C(=CNC2CCCCC2)C(=O)O1 ZINC000002582160 278409259 /nfs/dbraw/zinc/40/92/59/278409259.db2.gz GNIFEWGYEVZUTF-UHFFFAOYSA-N 0 0 253.298 1.629 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12 ZINC000000068421 280281513 /nfs/dbraw/zinc/28/15/13/280281513.db2.gz QPTGWITYTSXRJB-UHFFFAOYSA-N 0 0 282.324 1.754 50 10 CDCARN O=C(CCc1cn[nH]c1)NCc1ccc(O)cc1O ZINC000952868673 910415203 /nfs/dbraw/zinc/41/52/03/910415203.db2.gz RJDUSOUWWLDBCM-UHFFFAOYSA-N 0 0 261.281 1.070 50 10 CDCARN Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000000453727 355912867 /nfs/dbraw/zinc/91/28/67/355912867.db2.gz NTQCONSUJVLCLR-UHFFFAOYSA-N 0 0 254.245 1.945 50 10 CDCARN O=C1NN=C(C(F)(F)F)C1=CNNc1ccccc1 ZINC000100408847 358829727 /nfs/dbraw/zinc/82/97/27/358829727.db2.gz RWSJJTGLLRFFGV-SOFGYWHQSA-N 0 0 270.214 1.535 50 10 CDCARN CC1(C)OC(=O)C(C=Nc2ncc([N+](=O)[O-])s2)C(=O)O1 ZINC000100944096 358838095 /nfs/dbraw/zinc/83/80/95/358838095.db2.gz HVCZOPKRUQEUHX-UHFFFAOYSA-N 0 0 299.264 1.183 50 10 CDCARN COC(=O)/C=C1/SC(NC(=O)c2ccccc2)=NC1=O ZINC000000378029 359637579 /nfs/dbraw/zinc/63/75/79/359637579.db2.gz PEZNIDBNBKQAPF-VQHVLOKHSA-N 0 0 290.300 1.103 50 10 CDCARN COc1ccc(-n2nnnc2CNC(=O)c2ccco2)cc1 ZINC000016955117 366966729 /nfs/dbraw/zinc/96/67/29/366966729.db2.gz HIMMDSINWFSWBL-UHFFFAOYSA-N 0 0 299.290 1.194 50 10 CDCARN COc1cc([N+](=O)[O-])c(N2CCOCC2)cc1OC ZINC000012352250 286248437 /nfs/dbraw/zinc/24/84/37/286248437.db2.gz WPVPJTLULWULMF-UHFFFAOYSA-N 0 0 268.269 1.449 50 10 CDCARN CCN1C(=O)/C(=C\c2cnn(C)c2)SC1=S ZINC000006401127 170198404 /nfs/dbraw/zinc/19/84/04/170198404.db2.gz AEYFLSYUYBZYRK-XBXARRHUSA-N 0 0 253.352 1.641 50 10 CDCARN O=C1N[C@H](c2ccc(O)c(O)c2)Nc2ccccc21 ZINC000009607394 170382497 /nfs/dbraw/zinc/38/24/97/170382497.db2.gz ZTNIHIREILZWFU-CYBMUJFWSA-N 0 0 256.261 1.952 50 10 CDCARN COc1ccc(CNC=C2C(=O)NN=C2C(F)(F)F)cc1 ZINC000100359800 185713266 /nfs/dbraw/zinc/71/32/66/185713266.db2.gz HFLSUEQEIUOWIJ-JXMROGBWSA-N 0 0 299.252 1.717 50 10 CDCARN COc1cccc(C(=O)NN2C(=O)CSC2=S)c1 ZINC000001465911 355937751 /nfs/dbraw/zinc/93/77/51/355937751.db2.gz PGSYSHPANRPPKO-UHFFFAOYSA-N 0 0 282.346 1.200 50 10 CDCARN CCCCOC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)OC ZINC000002029399 355957816 /nfs/dbraw/zinc/95/78/16/355957816.db2.gz RPGKNZIGMYPYML-ZDUSSCGKSA-N 0 0 294.351 1.879 50 10 CDCARN CN1C(=O)C(=CNc2cccc(F)c2)C(=O)N(C)C1=O ZINC000004613880 356038750 /nfs/dbraw/zinc/03/87/50/356038750.db2.gz DDLQCWNEPYRNPB-UHFFFAOYSA-N 0 0 277.255 1.172 50 10 CDCARN COc1ccc(N(C)C)cc1S(=O)(=O)N1CCCCC1 ZINC000011565926 356275552 /nfs/dbraw/zinc/27/55/52/356275552.db2.gz XBMKASHQVYPPKZ-UHFFFAOYSA-N 0 0 298.408 1.936 50 10 CDCARN NC1=NN(c2ccccc2)C(=O)C1=C1CCCCCN1 ZINC000100857336 358835757 /nfs/dbraw/zinc/83/57/57/358835757.db2.gz WSANHLIHMZRHTJ-SEYXRHQNSA-N 0 0 270.336 1.723 50 10 CDCARN Nc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000017749195 364235216 /nfs/dbraw/zinc/23/52/16/364235216.db2.gz MTXKQBHZBNCFSC-UHFFFAOYSA-N 0 0 268.228 1.952 50 10 CDCARN Cc1nc(C)c(C(=O)NCCc2ccc(O)c(O)c2)o1 ZINC000095446621 374946095 /nfs/dbraw/zinc/94/60/95/374946095.db2.gz MAEHAKIMGWNIOC-UHFFFAOYSA-N 0 0 276.292 1.675 50 10 CDCARN Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1 ZINC000041157306 292071223 /nfs/dbraw/zinc/07/12/23/292071223.db2.gz ZFTYVNMMBXNAKS-UHFFFAOYSA-N 0 0 295.294 1.493 50 10 CDCARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O ZINC000005795890 170141303 /nfs/dbraw/zinc/14/13/03/170141303.db2.gz XVQLAIHJGSGKQJ-LBPRGKRZSA-N 0 0 276.292 1.583 50 10 CDCARN O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)cc1 ZINC000006460093 170202775 /nfs/dbraw/zinc/20/27/75/170202775.db2.gz OHKMMSLPLRVBDV-UHFFFAOYSA-N 0 0 281.724 1.167 50 10 CDCARN Cc1cc(C(=O)N2CCNC(=O)C2)c(C)n1-c1ccccn1 ZINC000023192302 171415973 /nfs/dbraw/zinc/41/59/73/171415973.db2.gz FVAVJMZCWVIPSP-UHFFFAOYSA-N 0 0 298.346 1.061 50 10 CDCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000001054951 355926490 /nfs/dbraw/zinc/92/64/90/355926490.db2.gz HUMMRZFRSWRRRQ-OAHLLOKOSA-N 0 0 290.363 1.523 50 10 CDCARN Cc1nn(C)cc1/C=C1/SC(=S)N(C)C1=O ZINC000002787602 356105968 /nfs/dbraw/zinc/10/59/68/356105968.db2.gz BPXTXQIUJZNMEL-XBXARRHUSA-N 0 0 253.352 1.560 50 10 CDCARN CS(C)=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000013773510 357320766 /nfs/dbraw/zinc/32/07/66/357320766.db2.gz ASVLGEKVUIADLN-UHFFFAOYSA-N 0 0 282.296 1.109 50 10 CDCARN Cc1ccc(-c2cnc(SCC(N)=O)n2C)cc1 ZINC000010347267 379639909 /nfs/dbraw/zinc/63/99/09/379639909.db2.gz RWQCMHGNQLMLTE-UHFFFAOYSA-N 0 0 261.350 1.973 50 10 CDCARN O=C1NN=C(c2ccccc2)C1=CNCc1cccnc1 ZINC000100438567 390449518 /nfs/dbraw/zinc/44/95/18/390449518.db2.gz PPEGLNJNXINGQC-KAMYIIQDSA-N 0 0 278.315 1.589 50 10 CDCARN 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O=C1NC(=S)NC(=O)C1=Cc1ccc([N+](=O)[O-])s1 ZINC000002160944 355962240 /nfs/dbraw/zinc/96/22/40/355962240.db2.gz XIDGHCYMXVCMSS-UHFFFAOYSA-N 0 0 283.290 1.411 50 10 CDCARN COC(=O)c1cc(C=C2SC(=S)NC2=O)oc1C ZINC000019833122 356508973 /nfs/dbraw/zinc/50/89/73/356508973.db2.gz DRSGNIYOYVRSRT-XBXARRHUSA-N 0 0 283.330 1.863 50 10 CDCARN COc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)cc1 ZINC000013331679 364833451 /nfs/dbraw/zinc/83/34/51/364833451.db2.gz FLTHBMFRCAOBCW-IUODEOHRSA-N 0 0 274.364 2.000 50 10 CDCARN Cc1cnccc1CNC(=O)c1cccc(O)c1O ZINC000189337980 377243332 /nfs/dbraw/zinc/24/33/32/377243332.db2.gz RPUWVBSHJIYMKR-UHFFFAOYSA-N 0 0 258.277 1.731 50 10 CDCARN CC(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000006645476 134661223 /nfs/dbraw/zinc/66/12/23/134661223.db2.gz FCKWWRKXPMOIMP-UHFFFAOYSA-N 0 0 261.369 1.964 50 10 CDCARN COc1cc([C@H]2Nc3ccccc3C(=O)N2)cc(O)c1O ZINC000009339229 170373118 /nfs/dbraw/zinc/37/31/18/170373118.db2.gz LGONTYVXTFZSDT-AWEZNQCLSA-N 0 0 286.287 1.961 50 10 CDCARN 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Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)c(C)c1 ZINC000006694284 170226812 /nfs/dbraw/zinc/22/68/12/170226812.db2.gz XSVAIIADMFWQOW-UHFFFAOYSA-N 0 0 275.333 1.130 50 10 CDCARN COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000000105204 277408312 /nfs/dbraw/zinc/40/83/12/277408312.db2.gz AQGPREGLAMOAAP-UHFFFAOYSA-N 0 0 296.735 1.263 50 10 CDCARN O=[N+]([O-])c1ccc([O-])c(C[N@H+]2CCC[C@@H](O)C2)c1 ZINC000004988263 900889712 /nfs/dbraw/zinc/88/97/12/900889712.db2.gz VVOIIVAXZCUBLV-LLVKDONJSA-N 0 0 252.270 1.257 50 10 CDCARN COC(=O)C=C1SC(Nc2ccccc2)=NC1=O ZINC000012437011 356300670 /nfs/dbraw/zinc/30/06/70/356300670.db2.gz XEAQKKMNBHQRBC-CLFYSBASSA-N 0 0 262.290 1.785 50 10 CDCARN CC1=CC2=NC(=O)/C(=C\c3ccc(O)cc3)C(=N)N2O1 ZINC000032968146 356830496 /nfs/dbraw/zinc/83/04/96/356830496.db2.gz BULSPILGAVKAOU-XUDKLWNCSA-N 0 0 269.260 1.843 50 10 CDCARN COCCC(=O)N1CCOc2ccc(N(C)C)cc2C1 ZINC000409420223 360222956 /nfs/dbraw/zinc/22/29/56/360222956.db2.gz NDFSVDIRLOZUHF-UHFFFAOYSA-N 0 0 278.352 1.510 50 10 CDCARN Cc1ccc(C)c(NC=C2C(=O)NC(=S)NC2=O)c1 ZINC000006621969 391861792 /nfs/dbraw/zinc/86/17/92/391861792.db2.gz SUDFRUHZEGJMMD-UHFFFAOYSA-N 0 0 275.333 1.130 50 10 CDCARN COCCN1C(=O)/C(=C/c2ccco2)C(C(=O)OC)=C1C ZINC000005701192 170130924 /nfs/dbraw/zinc/13/09/24/170130924.db2.gz QWYGMTPOPSQWHE-FMIVXFBMSA-N 0 0 291.303 1.599 50 10 CDCARN COc1ccc(/C=C2\C(=O)N(CCO)N=C2C)cc1 ZINC000018198625 170747586 /nfs/dbraw/zinc/74/75/86/170747586.db2.gz CXGCGOBFQOYABN-LCYFTJDESA-N 0 0 260.293 1.289 50 10 CDCARN CO[C@]12ON[C@@H](c3ccccc3O)[C@@H]1N1CCC2CC1 ZINC000038549730 174146461 /nfs/dbraw/zinc/14/64/61/174146461.db2.gz NQZFTYQRBZFXFE-SOUVJXGZSA-N 0 0 276.336 1.405 50 10 biogenic CDCARN CN(C)c1ccc2c(c1)CN(C(=O)c1cnccn1)CCO2 ZINC000581789346 1161981031 /nfs/dbraw/zinc/98/10/31/1161981031.db2.gz ZIROYQRCZLXYAC-UHFFFAOYSA-N 0 0 298.346 1.577 50 10 CDCARN CCCN1C(=O)C(=CNc2cccnc2)C(=O)NC1=S ZINC000105490258 755234744 /nfs/dbraw/zinc/23/47/44/755234744.db2.gz USPXDWXUUUCKRE-CSKARUKUSA-N 0 0 290.348 1.031 50 10 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O=[N+]([O-])c1ccc([O-])c([C@@H]2[NH2+]CCc3nc[nH]c32)c1 ZINC000003177558 363108717 /nfs/dbraw/zinc/10/87/17/363108717.db2.gz XSYRXNLUTRAMMS-NSHDSACASA-N 0 0 260.253 1.259 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc2ccccc2c1 ZINC000015015650 284867854 /nfs/dbraw/zinc/86/78/54/284867854.db2.gz IVWPMTKYNAMWGL-UHFFFAOYSA-N 0 0 282.324 1.754 50 10 CDCARN Cc1ccc(-c2nc(-c3cnn(C)c3)no2)c(O)c1O ZINC000097165657 397981961 /nfs/dbraw/zinc/98/19/61/397981961.db2.gz NEFRKJYJCCUKOJ-UHFFFAOYSA-N 0 0 272.264 1.857 50 10 CDCARN CCc1cc(=O)oc2c(C)c([O-])c(C[NH2+]CCO)cc12 ZINC000009486175 170378879 /nfs/dbraw/zinc/37/88/79/170378879.db2.gz FEZTZAMZYBJLHC-UHFFFAOYSA-N 0 0 277.320 1.451 50 10 CDCARN COc1ccc(N2CC[NH+](CCC(=O)[O-])CC2)cc1 ZINC000004943280 277909050 /nfs/dbraw/zinc/90/90/50/277909050.db2.gz MMWILMADDKBVRB-UHFFFAOYSA-N 0 0 264.325 1.292 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 ZINC000005668720 278086557 /nfs/dbraw/zinc/08/65/57/278086557.db2.gz GQJWKQIILWYXOF-VZUCSPMQSA-N 0 0 290.300 1.522 50 10 CDCARN Cn1cc(/C=C2/SC(N3CCCCC3)=NC2=O)cn1 ZINC000096920953 185130276 /nfs/dbraw/zinc/13/02/76/185130276.db2.gz DFRGAJQEPJFGDC-YRNVUSSQSA-N 0 0 276.365 1.876 50 10 CDCARN CN1C(=O)C(=Cc2cccs2)C(=O)N(C)C1=O ZINC000002837466 282605549 /nfs/dbraw/zinc/60/55/49/282605549.db2.gz FCFBADHQUMJAOH-UHFFFAOYSA-N 0 0 250.279 1.182 50 10 CDCARN Cc1nn(C)cc1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000017022914 356452225 /nfs/dbraw/zinc/45/22/25/356452225.db2.gz STZYHHOWKMDFSY-YRNVUSSQSA-N 0 0 292.364 1.031 50 10 CDCARN C[C@@H](c1cnn(C)c1)N(C)C(=O)c1ccc(O)c(O)c1 ZINC000097235376 358050481 /nfs/dbraw/zinc/05/04/81/358050481.db2.gz BWTDVJPBUOKGPJ-VIFPVBQESA-N 0 0 275.308 1.665 50 10 CDCARN Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000000119978 169542954 /nfs/dbraw/zinc/54/29/54/169542954.db2.gz PFTAWBLQPZVEMU-ZFWWWQNUSA-N 0 0 290.271 1.546 50 10 endogenous,in-man CDCARN COC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N(C)C ZINC000033364965 277051403 /nfs/dbraw/zinc/05/14/03/277051403.db2.gz 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/nfs/dbraw/zinc/00/58/68/277005868.db2.gz KOPJWTDBEXIJNM-HWKANZROSA-N 0 0 260.249 1.270 50 10 CDCARN c1cc(N(C[C@@H]2CO2)C[C@H]2CO2)ccc1OC[C@H]1CO1 ZINC000001849851 344854682 /nfs/dbraw/zinc/85/46/82/344854682.db2.gz AHIPJALLQVEEQF-ZNMIVQPWSA-N 0 0 277.320 1.068 50 10 CDCARN Cc1cc(C)cc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000004613891 356038496 /nfs/dbraw/zinc/03/84/96/356038496.db2.gz JYBVNENBSQXSHU-UHFFFAOYSA-N 0 0 287.319 1.650 50 10 CDCARN COc1cc(CN2C(=O)CSC2=S)ccc1O ZINC000002525266 169802425 /nfs/dbraw/zinc/80/24/25/169802425.db2.gz QPVGJHNJNPEPCS-UHFFFAOYSA-N 0 0 269.347 1.761 50 10 CDCARN Cc1[nH]nc2c1[C@@H](c1ccc(O)c(O)c1)CC(=O)N2 ZINC000035476233 279058467 /nfs/dbraw/zinc/05/84/67/279058467.db2.gz QCBJVXPORGRSTK-MRVPVSSYSA-N 0 0 259.265 1.603 50 10 CDCARN COCCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C ZINC000002285073 326796677 /nfs/dbraw/zinc/79/66/77/326796677.db2.gz QWYGMTPOPSQWHE-XFXZXTDPSA-N 0 0 291.303 1.599 50 10 CDCARN Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000000119983 355889132 /nfs/dbraw/zinc/88/91/32/355889132.db2.gz PFTAWBLQPZVEMU-DZGCQCFKSA-N 0 0 290.271 1.546 50 10 endogenous,world CDCARN O=[N+]([O-])c1ccc([C@@H]2NCCc3cc(O)c(O)cc32)o1 ZINC000016430405 356439586 /nfs/dbraw/zinc/43/95/86/356439586.db2.gz RHOAEKKSAVONPE-CYBMUJFWSA-N 0 0 276.248 1.834 50 10 CDCARN O=[N+]([O-])c1cc2c(cc1N1CCOCC1)OCO2 ZINC000032500111 356780776 /nfs/dbraw/zinc/78/07/76/356780776.db2.gz QQSFBWYGXSJBNB-UHFFFAOYSA-N 0 0 252.226 1.160 50 10 CDCARN CC(C)(C)[C@@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000575617877 371826987 /nfs/dbraw/zinc/82/69/87/371826987.db2.gz RYAZZOKCGTZVIC-CYBMUJFWSA-N 0 0 253.298 1.469 50 10 CDCARN Oc1ccc(Br)cc1CNn1cnnc1 ZINC000002231969 372577491 /nfs/dbraw/zinc/57/74/91/372577491.db2.gz TVJLPFJHWBJWBX-UHFFFAOYSA-N 0 0 269.102 1.490 50 10 CDCARN O=C1c2c(O)ccc(O)c2C(=O)c2c(O)ccc(O)c21 ZINC000003875542 285014119 /nfs/dbraw/zinc/01/41/19/285014119.db2.gz SOGCSKLTQHBFLP-UHFFFAOYSA-N 0 0 272.212 1.284 50 10 in-vitro CDCARN CCCn1nnnc1NCc1ccc(N(C)C)cc1 ZINC000004935044 170042337 /nfs/dbraw/zinc/04/23/37/170042337.db2.gz AUJIUJSYFDDZKQ-UHFFFAOYSA-N 0 0 260.345 1.761 50 10 CDCARN O=C1NC(=S)S/C1=C\c1ccc2c(c1)OCO2 ZINC000001297817 355931858 /nfs/dbraw/zinc/93/18/58/355931858.db2.gz NGCBEAPNPMOYEM-WTKPLQERSA-N 0 0 265.315 1.904 50 10 CDCARN COc1cccc([C@H]2[NH2+]C[C@H](C(=O)[O-])S2)c1O ZINC000000097615 355885766 /nfs/dbraw/zinc/88/57/66/355885766.db2.gz CGGSVBVRMVVMDI-SCZZXKLOSA-N 0 0 255.295 1.189 50 10 CDCARN Cc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)o1 ZINC000012598655 356311274 /nfs/dbraw/zinc/31/12/74/356311274.db2.gz BQKWLLZKFQCERR-FLIBITNWSA-N 0 0 278.333 1.891 50 10 CDCARN O=C1c2ccccc2C(=O)c2c(NC[C@@H](O)CO)cccc21 ZINC000004044861 375853545 /nfs/dbraw/zinc/85/35/45/375853545.db2.gz KDUBHOYAJNACMY-SNVBAGLBSA-N 0 0 297.310 1.227 50 10 CDCARN COC(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000038588076 376866291 /nfs/dbraw/zinc/86/62/91/376866291.db2.gz VHBXGLNCRCZNKB-UHFFFAOYSA-N 0 0 293.367 1.173 50 10 CDCARN CN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(C)C1=O ZINC000000041869 277005793 /nfs/dbraw/zinc/00/57/93/277005793.db2.gz LPVZBHMLVXKEEV-RMKNXTFCSA-N 0 0 270.288 1.677 50 10 CDCARN COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000003897241 277439554 /nfs/dbraw/zinc/43/95/54/277439554.db2.gz QIAAPANEUUVUSA-UHFFFAOYSA-N 0 0 281.267 1.831 50 10 CDCARN CCCN(/N=N/c1nonc1OC)c1nonc1OC ZINC000016667319 521412602 /nfs/dbraw/zinc/41/26/02/521412602.db2.gz DTBCPZLRGOCPRB-XNTDXEJSSA-N 0 0 283.248 1.385 50 10 CDCARN Nc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000005420592 1162443311 /nfs/dbraw/zinc/44/33/11/1162443311.db2.gz XOWIUAITUCBCNN-UHFFFAOYSA-N 0 0 271.228 1.161 50 10 CDCARN Cc1nnc([C@H](C)NCc2ccc3c(c2)CCO3)[nH]1 ZINC000392421967 836486090 /nfs/dbraw/zinc/48/60/90/836486090.db2.gz QMSZTFOXQKMEQN-VIFPVBQESA-N 0 0 258.325 1.899 50 10 CDCARN COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000002837365 355983505 /nfs/dbraw/zinc/98/35/05/355983505.db2.gz VVHJSFMDIOOCJH-UHFFFAOYSA-N 0 0 274.276 1.129 50 10 CDCARN Cc1[nH]c2ccccc2c1/C=C1\C(=O)[N-]C(=O)N1C ZINC000016989476 356450859 /nfs/dbraw/zinc/45/08/59/356450859.db2.gz IBQBKDVDXNMVPP-KPKJPENVSA-N 0 0 255.277 1.999 50 10 CDCARN COC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 ZINC000020123552 356526410 /nfs/dbraw/zinc/52/64/10/356526410.db2.gz NDIYINPQJSZNPZ-UHFFFAOYSA-N 0 0 277.349 1.653 50 10 CDCARN O=C1CSC(=S)N1C[C@@H](O)c1ccccc1 ZINC000026423520 356692219 /nfs/dbraw/zinc/69/22/19/356692219.db2.gz OQUMNYCRCHKAEQ-SECBINFHSA-N 0 0 253.348 1.580 50 10 CDCARN Cc1cccc(NC(=O)C[C@@H]2SC(=S)NC2=O)c1 ZINC000034926811 356823648 /nfs/dbraw/zinc/82/36/48/356823648.db2.gz DRXSRAZEMJTTRC-VIFPVBQESA-N 0 0 280.374 1.840 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccco1 ZINC000000088683 169532091 /nfs/dbraw/zinc/53/20/91/169532091.db2.gz VVWQIOMMRSWLGV-NTMALXAHSA-N 0 0 264.306 1.582 50 10 CDCARN COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCC[C@H](O)C2)c1[O-] ZINC000004985851 170049012 /nfs/dbraw/zinc/04/90/12/170049012.db2.gz SZTSSYSRPNZFKZ-NSHDSACASA-N 0 0 282.296 1.266 50 10 CDCARN O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O)cc21 ZINC000004098684 304721959 /nfs/dbraw/zinc/72/19/59/304721959.db2.gz AMIDUPFSOUCLQB-UHFFFAOYSA-N 0 0 270.240 1.366 50 10 biogenic,in-vitro CDCARN C[C@@H]1CCCN(c2ccc(CNS(C)(=O)=O)cc2)C1 ZINC000071385078 567901634 /nfs/dbraw/zinc/90/16/34/567901634.db2.gz LOIUUUURYPONNJ-GFCCVEGCSA-N 0 0 282.409 1.972 50 10 CDCARN NC1=NN(c2ccccc2)C(=O)C1=C1CCCCN1 ZINC000104848390 848026859 /nfs/dbraw/zinc/02/68/59/848026859.db2.gz AWOLJJJCNVQXGA-QXMHVHEDSA-N 0 0 256.309 1.333 50 10 CDCARN CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O ZINC000002819818 355983266 /nfs/dbraw/zinc/98/32/66/355983266.db2.gz UCQVHLLQZAJAAG-UHFFFAOYSA-N 0 0 283.287 1.602 50 10 biogenic CDCARN CC1(C)OC(=O)C(=CNCCc2ccccc2)C(=O)O1 ZINC000002504433 355972124 /nfs/dbraw/zinc/97/21/24/355972124.db2.gz VRELNOPHRFUZCY-UHFFFAOYSA-N 0 0 275.304 1.539 50 10 CDCARN O=C1c2ccccc2C(=O)c2c(NCCO)cccc21 ZINC000004409858 356335636 /nfs/dbraw/zinc/33/56/36/356335636.db2.gz DQIHOZJLTDMMSG-UHFFFAOYSA-N 0 0 267.284 1.866 50 10 CDCARN CS(=O)(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000013675572 356353299 /nfs/dbraw/zinc/35/32/99/356353299.db2.gz BQZXOFZCPHRBRV-UHFFFAOYSA-N 0 0 268.382 1.726 50 10 CDCARN CCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000019595431 356493491 /nfs/dbraw/zinc/49/34/91/356493491.db2.gz KEXFCVDBINFJGS-UHFFFAOYSA-N 0 0 267.329 1.091 50 10 CDCARN Cc1cc(C(=O)NCC(=O)N(C)C)c(C)n1-c1ccccc1 ZINC000024377531 356656074 /nfs/dbraw/zinc/65/60/74/356656074.db2.gz DDLCZYHXOGBCGL-UHFFFAOYSA-N 0 0 299.374 1.912 50 10 CDCARN COC(=O)C1=C(C)NC(=O)C1=CNc1ccc(F)cc1F ZINC000100912202 358836990 /nfs/dbraw/zinc/83/69/90/358836990.db2.gz WIMRWVJYMYOWHT-TWGQIWQCSA-N 0 0 294.257 1.837 50 10 CDCARN NC(=O)NN1C(=O)C(=Cc2ccco2)SC1=S ZINC000001510799 373159582 /nfs/dbraw/zinc/15/95/82/373159582.db2.gz XPJBXLHLJAXWLR-XQRVVYSFSA-N 0 0 269.307 1.064 50 10 CDCARN CCn1nnnc1NCc1ccc(N2CCCC2)cc1 ZINC000000360482 169616827 /nfs/dbraw/zinc/61/68/27/169616827.db2.gz MZLMUWWBEKIWRY-UHFFFAOYSA-N 0 0 272.356 1.905 50 10 CDCARN Nc1nccnc1C(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000101236067 397780986 /nfs/dbraw/zinc/78/09/86/397780986.db2.gz JQBDKEIWECNOJW-UHFFFAOYSA-N 0 0 295.346 1.365 50 10 CDCARN Cc1csc(NC=C2C(=O)OC(C)(C)OC2=O)n1 ZINC000035592623 293049148 /nfs/dbraw/zinc/04/91/48/293049148.db2.gz DADDJUCAXRGPHN-UHFFFAOYSA-N 0 0 268.294 1.583 50 10 CDCARN NN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000004882756 295279810 /nfs/dbraw/zinc/27/98/10/295279810.db2.gz JCUKYKFMRIBKTJ-YVMONPNESA-N 0 0 254.311 1.901 50 10 CDCARN CC1(C)OC(=O)C(C=Nc2ccccc2F)C(=O)O1 ZINC000100247407 527795403 /nfs/dbraw/zinc/79/54/03/527795403.db2.gz PUPVGTSCYZLEHC-UHFFFAOYSA-N 0 0 265.240 1.958 50 10 CDCARN CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000001083172 355928977 /nfs/dbraw/zinc/92/89/77/355928977.db2.gz KFYKNLMDHKABIQ-UITAMQMPSA-N 0 0 267.331 1.929 50 10 CDCARN O=C(Cc1ccccc1)NC1(O)C(=O)c2ccccc2C1=O ZINC000000103177 355886597 /nfs/dbraw/zinc/88/65/97/355886597.db2.gz JQRTXRBJUUTOGL-UHFFFAOYSA-N 0 0 295.294 1.113 50 10 CDCARN CCOc1ccc(N(C)CC(=O)NC[C@H]2CCCO2)cc1 ZINC000096417911 256763517 /nfs/dbraw/zinc/76/35/17/256763517.db2.gz QRCDNZXZOSYUMA-OAHLLOKOSA-N 0 0 292.379 1.817 50 10 CDCARN Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 ZINC000008716875 170348784 /nfs/dbraw/zinc/34/87/84/170348784.db2.gz NQQBNZBOOHHVQP-UHFFFAOYSA-N 0 0 261.313 1.636 50 10 in-vitro CDCARN Cc1ccccc1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926809 171894709 /nfs/dbraw/zinc/89/47/09/171894709.db2.gz LSQBUMHWYBWJHG-VIFPVBQESA-N 0 0 280.374 1.840 50 10 CDCARN Cc1ccccc1C(=O)NC=C1C(=O)OC(C)(C)OC1=O ZINC000013555641 278948666 /nfs/dbraw/zinc/94/86/66/278948666.db2.gz VWAHHRFMNOZNFD-UHFFFAOYSA-N 0 0 289.287 1.445 50 10 CDCARN O=C(Cn1nnc2ccccc21)NCc1ccccc1O ZINC000084504833 483284352 /nfs/dbraw/zinc/28/43/52/483284352.db2.gz HWGDOLNAZWFGAA-UHFFFAOYSA-N 0 0 282.303 1.453 50 10 CDCARN C[C@@](O)(CNC(=O)c1ccc(N=NC(N)=O)cc1)C1CC1 ZINC000585121028 930994607 /nfs/dbraw/zinc/99/46/07/930994607.db2.gz CICANOBWMUMZCB-CQSZACIVSA-N 0 0 290.323 1.740 50 10 CDCARN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccccc1O ZINC000000435249 290921432 /nfs/dbraw/zinc/92/14/32/290921432.db2.gz HCXKTYDBCZZTEA-NSHDSACASA-N 0 0 278.333 1.358 50 10 CDCARN COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OC)c1 ZINC000001093072 355929197 /nfs/dbraw/zinc/92/91/97/355929197.db2.gz HQLAZOBKMRPIQP-UHFFFAOYSA-N 0 0 292.316 1.458 50 10 CDCARN O=C(C=C1NO[C@@H](c2ccccc2O)N1)N1CCCC1 ZINC000000138604 355891007 /nfs/dbraw/zinc/89/10/07/355891007.db2.gz NTZRGLHJTGNHQR-AWEZNQCLSA-N 0 0 275.308 1.337 50 10 CDCARN O=C1c2nc3n(c2C(=O)c2ccccc21)CCOC3 ZINC000003832704 356009450 /nfs/dbraw/zinc/00/94/50/356009450.db2.gz DXZCBGOEOINHTI-UHFFFAOYSA-N 0 0 254.245 1.189 50 10 CDCARN Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C2=O ZINC000003879125 356012325 /nfs/dbraw/zinc/01/23/25/356012325.db2.gz SJHHHHHQWQOCDQ-UHFFFAOYSA-N 0 0 270.244 1.038 50 10 CDCARN N=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S1 ZINC000006402404 356073984 /nfs/dbraw/zinc/07/39/84/356073984.db2.gz XFQADOCRAMSUKM-FMIVXFBMSA-N 0 0 289.360 1.662 50 10 CDCARN CCCCCCNC=C1C(=O)NC(=S)N(C2CC2)C1=O ZINC000002233593 373096993 /nfs/dbraw/zinc/09/69/93/373096993.db2.gz FQWSYXHQRARYIP-PKNBQFBNSA-N 0 0 295.408 1.446 50 10 CDCARN N=C1/C(=C\c2ccccc2)C(=O)N=C2SC=NN21 ZINC000004671653 390154923 /nfs/dbraw/zinc/15/49/23/390154923.db2.gz KXGPXJAPFWOCRR-BJDWQIDWSA-N 0 0 256.290 1.936 50 10 CDCARN COc1cc(C=C2SC(=S)NC2=O)cc2c1OCO2 ZINC000007155238 286190393 /nfs/dbraw/zinc/19/03/93/286190393.db2.gz TWOBWLWYEMMHSV-WTKPLQERSA-N 0 0 295.341 1.913 50 10 CDCARN COC(=O)c1cc2cc(OC)c(O)c(=O)c-2c(O)c(O)c1 ZINC000004784722 170016895 /nfs/dbraw/zinc/01/68/95/170016895.db2.gz SJWDPQWJAGOLBQ-UHFFFAOYSA-N 0 0 292.243 1.112 50 10 CDCARN CN1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)NC1=S ZINC000006785848 277005753 /nfs/dbraw/zinc/00/57/53/277005753.db2.gz USYACNZTPMRVBM-SREVYHEPSA-N 0 0 286.316 1.231 50 10 CDCARN Cc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1 ZINC000003119572 280918779 /nfs/dbraw/zinc/91/87/79/280918779.db2.gz LQDQHPLNQIOWEM-UHFFFAOYSA-N 0 0 268.268 1.967 50 10 CDCARN CC1(C)OC(=O)C(C=Nc2cccc(O)c2)C(=O)O1 ZINC000100247444 527795419 /nfs/dbraw/zinc/79/54/19/527795419.db2.gz AVIREOXHSCCICX-UHFFFAOYSA-N 0 0 263.249 1.524 50 10 CDCARN O=[N+]([O-])c1ccc([O-])c(C[N@H+]2CCC[C@@H](CO)C2)c1 ZINC000004988805 712122001 /nfs/dbraw/zinc/12/20/01/712122001.db2.gz MKXWIJUULJRYRR-SNVBAGLBSA-N 0 0 266.297 1.505 50 10 CDCARN NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000001108171 355929187 /nfs/dbraw/zinc/92/91/87/355929187.db2.gz NAOGRRHCIZUJCA-VMPITWQZSA-N 0 0 252.320 1.467 50 10 CDCARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1C ZINC000033911208 291631281 /nfs/dbraw/zinc/63/12/81/291631281.db2.gz AATVNHRFKKDHFE-POHAHGRESA-N 0 0 277.349 1.739 50 10 CDCARN O=C1NN=C(C(F)(F)F)C1=CNCc1ccccn1 ZINC000096295643 393174526 /nfs/dbraw/zinc/17/45/26/393174526.db2.gz QEMDFZZKBIGGCU-SOFGYWHQSA-N 0 0 270.214 1.103 50 10 CDCARN CN1CCN(c2nc(-c3ccc(O)c(O)c3)cs2)CC1 ZINC000007781620 170301974 /nfs/dbraw/zinc/30/19/74/170301974.db2.gz RHRQDVGKYZMNJA-UHFFFAOYSA-N 0 0 291.376 1.973 50 10 CDCARN CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1 ZINC000019312800 289407544 /nfs/dbraw/zinc/40/75/44/289407544.db2.gz NXLUXWHBHZUTBL-UHFFFAOYSA-N 0 0 299.418 1.978 50 10 biogenic CDCARN CCOc1ccc2c(c1)CCCN2CCOCCO ZINC000095399813 535430959 /nfs/dbraw/zinc/43/09/59/535430959.db2.gz XSRBUZUHHUFNAM-UHFFFAOYSA-N 0 0 265.353 1.847 50 10 CDCARN CN(C)c1ccc(/C=C2/OC(=S)N(C)C2=O)cc1 ZINC000012416520 282279792 /nfs/dbraw/zinc/27/97/92/282279792.db2.gz OWEKIJTVEPVMLJ-DHZHZOJOSA-N 0 0 262.334 1.867 50 10 CDCARN O=C(NCCc1ccc(O)c(O)c1)c1ccncc1F ZINC000095446618 184988381 /nfs/dbraw/zinc/98/83/81/184988381.db2.gz VLWDVJWVQMCWDO-UHFFFAOYSA-N 0 0 276.267 1.604 50 10 CDCARN CCN1C(=O)N/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000006493433 170206511 /nfs/dbraw/zinc/20/65/11/170206511.db2.gz XSWJIZXGPBYGMG-XFXZXTDPSA-N 0 0 259.309 1.665 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccccn1 ZINC000000052757 280277231 /nfs/dbraw/zinc/27/72/31/280277231.db2.gz MOWXMSRULFQRBQ-LUAWRHEFSA-N 0 0 275.333 1.384 50 10 CDCARN Nc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004182601 295352972 /nfs/dbraw/zinc/35/29/72/295352972.db2.gz UDPOCBVMPIZPNH-KGOITJQVSA-N 0 0 256.305 1.804 50 10 CDCARN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cncc(F)c1 ZINC000097098102 185530516 /nfs/dbraw/zinc/53/05/16/185530516.db2.gz QZUFMOMWNGWNFK-VIFPVBQESA-N 0 0 290.294 1.993 50 10 CDCARN Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1cc(C)ccn1 ZINC000000302988 355902675 /nfs/dbraw/zinc/90/26/75/355902675.db2.gz SJQYVSBVIGJTID-MDWZMJQESA-N 0 0 296.330 1.978 50 10 CDCARN Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000000540858 355916091 /nfs/dbraw/zinc/91/60/91/355916091.db2.gz MWIHYGXYALYNNF-UHFFFAOYSA-N 0 0 282.299 1.944 50 10 CDCARN Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000017120784 356454750 /nfs/dbraw/zinc/45/47/50/356454750.db2.gz SCSQKGNUSAIFAH-UHFFFAOYSA-N 0 0 295.751 1.475 50 10 CDCARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)[nH]1 ZINC000000304227 291881436 /nfs/dbraw/zinc/88/14/36/291881436.db2.gz IHTKTBAUEXGKDQ-UHFFFAOYSA-N 0 0 277.349 1.230 50 10 CDCARN CN1C(=O)[C@H](N=Nc2ccc(O)cc2)N(C)C1=S ZINC000252636356 392247531 /nfs/dbraw/zinc/24/75/31/392247531.db2.gz XICAICSZKMKRGM-SECBINFHSA-N 0 0 264.310 1.491 50 10 CDCARN CN(C)c1ccc(CNC(=O)CCn2cccn2)cc1 ZINC000008604862 170342678 /nfs/dbraw/zinc/34/26/78/170342678.db2.gz CCYCPMLEBQXFAU-UHFFFAOYSA-N 0 0 272.352 1.656 50 10 CDCARN Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1 ZINC000037371594 173161235 /nfs/dbraw/zinc/16/12/35/173161235.db2.gz GRNOFVOEZBWMHR-UHFFFAOYSA-N 0 0 259.309 1.082 50 10 CDCARN CC1=CNC(C(=O)N=NC(=O)c2ccc(F)cc2)=CN1 ZINC000390832620 351374779 /nfs/dbraw/zinc/37/47/79/351374779.db2.gz GCDSDQFXOAAPMV-UHFFFAOYSA-N 0 0 274.255 1.840 50 10 CDCARN CC1(C)C[C@](C)(c2ccc(O)cc2O)NC(=S)N1 ZINC000002478987 355970963 /nfs/dbraw/zinc/97/09/63/355970963.db2.gz GNJKFQKMBUQSOJ-CYBMUJFWSA-N 0 0 266.366 1.959 50 10 biogenic CDCARN CN(C)C(=O)c1cncc(-c2ccnc3c2ccn3C)n1 ZINC000072422924 357833866 /nfs/dbraw/zinc/83/38/66/357833866.db2.gz UPMSLYNKTKMVKA-UHFFFAOYSA-N 0 0 281.319 1.732 50 10 CDCARN COCCN1C(=O)/C(=C/c2cccs2)C(=O)NC1=S ZINC000098086694 358401940 /nfs/dbraw/zinc/40/19/40/358401940.db2.gz UMINQCCWJFKUMM-VQHVLOKHSA-N 0 0 296.373 1.021 50 10 CDCARN Cc1cc(C)nc(N=CC2C(=O)OC(C)(C)OC2=O)n1 ZINC000100218742 358822630 /nfs/dbraw/zinc/82/26/30/358822630.db2.gz HXZNQYUNRYGASS-UHFFFAOYSA-N 0 0 277.280 1.225 50 10 CDCARN COc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1OC ZINC000012371163 359319354 /nfs/dbraw/zinc/31/93/54/359319354.db2.gz FGBIDACJJLDJGM-UXBLZVDNSA-N 0 0 296.373 1.779 50 10 CDCARN CCN1C(=O)C(=Cc2cccn2C)C(=O)NC1=S ZINC000001829186 376089901 /nfs/dbraw/zinc/08/99/01/376089901.db2.gz OTCKMVDGIBNRAU-VQHVLOKHSA-N 0 0 263.322 1.512 50 10 CDCARN CCn1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C ZINC000002828903 390180287 /nfs/dbraw/zinc/18/02/87/390180287.db2.gz VDIAGDLXLDUAKG-UHFFFAOYSA-N 0 0 289.335 1.559 50 10 CDCARN Cc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)o1 ZINC000000522260 292040363 /nfs/dbraw/zinc/04/03/63/292040363.db2.gz XCJOGRMLZINRCX-XFXZXTDPSA-N 0 0 291.376 1.806 50 10 CDCARN O=S=C1c2ccccc2S(=O)(=O)c2ccccc21 ZINC000000339253 355905277 /nfs/dbraw/zinc/90/52/77/355905277.db2.gz ZFOWGRRCBSZMFC-UHFFFAOYSA-N 0 0 276.338 1.615 50 10 CDCARN CNC(=O)[C@@H]1CCCN1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004468886 356359151 /nfs/dbraw/zinc/35/91/51/356359151.db2.gz YDCGZIRPBSMLGY-AKCBPTIMSA-N 0 0 277.284 1.804 50 10 CDCARN CC1(C)OC(=O)C(=CNC[C@H](O)c2ccccc2)C(=O)O1 ZINC000100751449 356822424 /nfs/dbraw/zinc/82/24/24/356822424.db2.gz KBCYIWIQVGWTQR-LBPRGKRZSA-N 0 0 291.303 1.030 50 10 CDCARN CN1CCS/C1=C/C=C1/SC(=S)N(C)C1=O ZINC000033288384 358165193 /nfs/dbraw/zinc/16/51/93/358165193.db2.gz YRAITSLXYUIERB-FCXRPNKRSA-N 0 0 272.420 1.880 50 10 CDCARN Nc1cc([N+](=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O ZINC000003902823 373301065 /nfs/dbraw/zinc/30/10/65/373301065.db2.gz RPAUNJMPBLFVQL-UHFFFAOYSA-N 0 0 283.243 1.535 50 10 CDCARN COC(=O)c1cc2ccc(O)c(=O)c-2c(O)c(O)c1 ZINC000003198921 375582355 /nfs/dbraw/zinc/58/23/55/375582355.db2.gz DQWQITFUWFBXON-UHFFFAOYSA-N 0 0 262.217 1.103 50 10 in-vitro CDCARN COC(=O)C1=C2CCCCN2c2ccccc2S1(=O)=O ZINC000067172869 390569786 /nfs/dbraw/zinc/56/97/86/390569786.db2.gz DHSZZJPCTBPRQE-UHFFFAOYSA-N 0 0 293.344 1.849 50 10 CDCARN Cc1cccc(C)c1NC=C1C(=O)NC(=S)NC1=O ZINC000040476888 292442015 /nfs/dbraw/zinc/44/20/15/292442015.db2.gz JANUOVPBCBDUTD-UHFFFAOYSA-N 0 0 275.333 1.130 50 10 CDCARN CC12CN3CC(C)(CN(C1)C3c1ccc(O)c(O)c1)C2=O ZINC000019326154 170775302 /nfs/dbraw/zinc/77/53/02/170775302.db2.gz VVDSQKSXUFDPCN-UHFFFAOYSA-N 0 0 288.347 1.323 50 10 biogenic CDCARN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CN ZINC000100163384 185707374 /nfs/dbraw/zinc/70/73/74/185707374.db2.gz LMEDZLHAECLMFO-DHZHZOJOSA-N 0 0 274.280 1.940 50 10 CDCARN CC1=CC2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)C(=N)N2O1 ZINC000005339226 362969660 /nfs/dbraw/zinc/96/96/60/362969660.db2.gz QZUNWGMBJZZDBZ-HCCBZUGOSA-N 0 0 297.270 1.866 50 10 CDCARN CCN(CC)c1ccc(/C=C2/NC(=S)NC2=O)cc1 ZINC000000187905 355894450 /nfs/dbraw/zinc/89/44/50/355894450.db2.gz RHTNYOJDJNSDCD-FMIVXFBMSA-N 0 0 275.377 1.878 50 10 CDCARN CCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O ZINC000003844195 356009734 /nfs/dbraw/zinc/00/97/34/356009734.db2.gz XLLFFILALBICHO-CYBMUJFWSA-N 0 0 290.319 1.973 50 10 CDCARN CN(C)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1 ZINC000018215523 366274209 /nfs/dbraw/zinc/27/42/09/366274209.db2.gz QWQPBYOOECFSEL-UHFFFAOYSA-N 0 0 271.320 1.371 50 10 CDCARN O=C1OC(c2ccccc2)=C/C1=C\N1CCOCC1 ZINC000033152990 357735466 /nfs/dbraw/zinc/73/54/66/357735466.db2.gz ZHGHLOXRNXBYCM-ACCUITESSA-N 0 0 257.289 1.800 50 10 CDCARN NN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)SC1=S ZINC000001160145 283531717 /nfs/dbraw/zinc/53/17/17/283531717.db2.gz WDKHBFDOMVMJKZ-FPLPWBNLSA-N 0 0 295.320 1.223 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(O)cc1 ZINC000012588771 296355089 /nfs/dbraw/zinc/35/50/89/296355089.db2.gz YKKQRGBWSSRCED-XFXZXTDPSA-N 0 0 290.344 1.695 50 10 CDCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NC1CC1 ZINC000005346045 170088200 /nfs/dbraw/zinc/08/82/00/170088200.db2.gz 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359259905 /nfs/dbraw/zinc/25/99/05/359259905.db2.gz WDWDQRXLQMNHKY-CQSZACIVSA-N 0 0 295.404 1.500 50 10 CDCARN Cc1ccc(O)c(Nc2cc(C)nc3ncnn32)c1 ZINC000102491702 373098469 /nfs/dbraw/zinc/09/84/69/373098469.db2.gz CPYJTPFOPUREPU-SFQUDFHCSA-N 0 0 255.281 1.612 50 10 CDCARN COc1ccc(N2CCC[N@H+](CC(=O)[O-])CC2)cc1 ZINC000206495750 374488206 /nfs/dbraw/zinc/48/82/06/374488206.db2.gz KPXZVDPCBWYNDH-UHFFFAOYSA-N 0 0 264.325 1.292 50 10 CDCARN Cc1ccsc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002381303 390142128 /nfs/dbraw/zinc/14/21/28/390142128.db2.gz HJNRHVRWFVZAEL-UHFFFAOYSA-N 0 0 264.306 1.490 50 10 CDCARN CCOC(=O)c1cnn2c1[nH]c1c(c2=O)CCCC1 ZINC000000159560 276446491 /nfs/dbraw/zinc/44/64/91/276446491.db2.gz VRFONTLFBHFEIE-UHFFFAOYSA-N 0 0 261.281 1.490 50 10 CDCARN CN(C)c1ccc(/C=C2\C(=O)N(C)C(=S)N2C)cc1 ZINC000000367347 276881467 /nfs/dbraw/zinc/88/14/67/276881467.db2.gz YKAJAFKTFBCCQO-FMIVXFBMSA-N 0 0 275.377 1.782 50 10 CDCARN Cc1ccc2c(c1)/C(=C1/SC(=S)N(N)C1=O)C(=O)N2 ZINC000004755148 281050407 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/nfs/dbraw/zinc/36/86/49/356368649.db2.gz VZFBKQCUAXTUDW-UHFFFAOYSA-N 0 0 296.373 1.590 50 10 CDCARN O=C1NN=CC1=CNc1ccc(OC(F)(F)F)cc1 ZINC000006565579 170213744 /nfs/dbraw/zinc/21/37/44/170213744.db2.gz VJROJWGXEAKZAH-FNORWQNLSA-N 0 0 271.198 1.997 50 10 CDCARN O=C(c1cccc(O)c1O)N1CCO[C@H](C(F)(F)F)C1 ZINC000071759039 176260886 /nfs/dbraw/zinc/26/08/86/176260886.db2.gz HHJRRWCSZBMQQK-VIFPVBQESA-N 0 0 291.225 1.501 50 10 CDCARN CC1(C)OC(=O)C(=CNc2ccc(Cl)cn2)C(=O)O1 ZINC000000124831 278409202 /nfs/dbraw/zinc/40/92/02/278409202.db2.gz TXUUEBZVGZQOKB-UHFFFAOYSA-N 0 0 282.683 1.867 50 10 CDCARN Cc1cc(=O)n2c(n1)NNC(c1ccc(N(C)C)cc1)=C2 ZINC000006389884 341999661 /nfs/dbraw/zinc/99/96/61/341999661.db2.gz HGVJKRSVDJVCRN-UHFFFAOYSA-N 0 0 283.335 1.503 50 10 CDCARN CN(C)c1ccc(C=C2SC(N)=NC2=O)cc1[N+](=O)[O-] ZINC000006388547 282280044 /nfs/dbraw/zinc/28/00/44/282280044.db2.gz HALZWJKBMUWKNH-UXBLZVDNSA-N 0 0 292.320 1.590 50 10 CDCARN COC(=O)c1ccccc1/N=N/c1c(N)n[nH]c1N ZINC000018122704 365996444 /nfs/dbraw/zinc/99/64/44/365996444.db2.gz DOAWSVWPYCYVDI-CCEZHUSRSA-N 0 0 260.257 1.776 50 10 CDCARN COCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009875735 356246758 /nfs/dbraw/zinc/24/67/58/356246758.db2.gz CCNNTTPDUGUTEC-UHFFFAOYSA-N 0 0 293.367 1.173 50 10 CDCARN COc1ccc(C=C2SC(N)=NC2=O)cc1OC ZINC000016996220 356451134 /nfs/dbraw/zinc/45/11/34/356451134.db2.gz UAAYANCJZUULAF-POHAHGRESA-N 0 0 264.306 1.633 50 10 CDCARN CCCC[C@@H]1C(=O)N(C)CCN1Cc1ccc(O)c(O)c1 ZINC000067871949 357633584 /nfs/dbraw/zinc/63/35/84/357633584.db2.gz FDIXAABNORNTOO-CYBMUJFWSA-N 0 0 292.379 1.931 50 10 CDCARN N#[N+]C1C(=O)C[C@@H](S(=O)(=O)[O-])c2ccccc21 ZINC000096327951 358732559 /nfs/dbraw/zinc/73/25/59/358732559.db2.gz CNLRDNVSYNQLOP-SECBINFHSA-N 0 0 252.251 1.090 50 10 CDCARN CCOC(=O)C1=C(C)NC(=O)C1=CNc1ccccc1 ZINC000100916864 358837176 /nfs/dbraw/zinc/83/71/76/358837176.db2.gz PIIZTSVWNHWIOE-XFXZXTDPSA-N 0 0 272.304 1.949 50 10 CDCARN Cc1c(/C=C2/SC(=S)N(C)C2=O)cnn1C ZINC000002786970 291481451 /nfs/dbraw/zinc/48/14/51/291481451.db2.gz IALZYZMBNLGMLC-XBXARRHUSA-N 0 0 253.352 1.560 50 10 CDCARN CO[C@@H](C)CS(=O)(=O)Nc1cc(C)c(O)c(C)c1 ZINC000252481983 189975293 /nfs/dbraw/zinc/97/52/93/189975293.db2.gz CWHAEEYENHDLCB-JTQLQIEISA-N 0 0 273.354 1.786 50 10 CDCARN CN(C)c1ccc(CNC(=O)c2nccnc2N)cc1 ZINC000010433368 379653823 /nfs/dbraw/zinc/65/38/23/379653823.db2.gz TYBPPCQBWIIXDT-UHFFFAOYSA-N 0 0 271.324 1.055 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1 ZINC000000088668 296354824 /nfs/dbraw/zinc/35/48/24/296354824.db2.gz RXOOHGDIEIAHRA-ZRDIBKRKSA-N 0 0 274.345 1.989 50 10 CDCARN CC(NCc1ccco1)=C1SC(=S)NC1=O ZINC000105210921 398003126 /nfs/dbraw/zinc/00/31/26/398003126.db2.gz BETSOSMFWNRGKZ-VURMDHGXSA-N 0 0 254.336 1.749 50 10 CDCARN COc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cn1 ZINC000002549984 169807331 /nfs/dbraw/zinc/80/73/31/169807331.db2.gz RRLXNXFZXSSOGO-UHFFFAOYSA-N 0 0 278.264 1.222 50 10 CDCARN CN1C(=O)C(=Cc2ccc(Cl)s2)C(=O)N(C)C1=O ZINC000004545137 276872250 /nfs/dbraw/zinc/87/22/50/276872250.db2.gz UZXYTNQBVZLYEQ-UHFFFAOYSA-N 0 0 284.724 1.835 50 10 CDCARN NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001737730 279659879 /nfs/dbraw/zinc/65/98/79/279659879.db2.gz CVCXAQTYHMLKTF-VMPITWQZSA-N 0 0 281.318 1.670 50 10 CDCARN c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1OC[C@H]1CO1 ZINC000100651262 342260615 /nfs/dbraw/zinc/26/06/15/342260615.db2.gz AHIPJALLQVEEQF-KFWWJZLASA-N 0 0 277.320 1.068 50 10 CDCARN COc1cccc([C@@H]2[NH2+]C[C@@H](C(=O)[O-])S2)c1O ZINC000000097611 355885965 /nfs/dbraw/zinc/88/59/65/355885965.db2.gz CGGSVBVRMVVMDI-WCBMZHEXSA-N 0 0 255.295 1.189 50 10 CDCARN COc1cccc([C@@H]2[NH2+]C[C@H](C(=O)[O-])S2)c1O ZINC000000097618 355886328 /nfs/dbraw/zinc/88/63/28/355886328.db2.gz CGGSVBVRMVVMDI-PSASIEDQSA-N 0 0 255.295 1.189 50 10 CDCARN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccccc1O ZINC000005716715 356058806 /nfs/dbraw/zinc/05/88/06/356058806.db2.gz LQZKASAOOKCZKL-LBPRGKRZSA-N 0 0 292.360 1.748 50 10 CDCARN CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N ZINC000003878297 356011720 /nfs/dbraw/zinc/01/17/20/356011720.db2.gz BFKHPDPSYGZJLE-UHFFFAOYSA-N 0 0 267.266 1.963 50 10 CDCARN Cc1ccsc1C=C1C(=O)NC(=S)NC1=O ZINC000017042647 356453159 /nfs/dbraw/zinc/45/31/59/356453159.db2.gz YGMQQXPNEWVUFV-UHFFFAOYSA-N 0 0 252.320 1.811 50 10 CDCARN COCc1cc(CN2CCOCC2)c(O)c2ncccc12 ZINC000019857303 356510553 /nfs/dbraw/zinc/51/05/53/356510553.db2.gz YTKRVCSFNZGTCM-UHFFFAOYSA-N 0 0 288.347 1.919 50 10 CDCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccccc1 ZINC000034926761 356823688 /nfs/dbraw/zinc/82/36/88/356823688.db2.gz KWQDIOAYBCFGEE-QMMMGPOBSA-N 0 0 266.347 1.532 50 10 CDCARN CN(C)c1ccc([C@H]2NS(=O)(=O)N=C3CCCN32)cc1 ZINC000094992711 374856011 /nfs/dbraw/zinc/85/60/11/374856011.db2.gz XJYPOARJRGKSIR-ZDUSSCGKSA-N 0 0 294.380 1.094 50 10 CDCARN COc1ccc(N2CC[NH+]([C@@H](C)CC(=O)[O-])CC2)cc1 ZINC000003311698 375639544 /nfs/dbraw/zinc/63/95/44/375639544.db2.gz HJWCKFQCLPGNSC-LBPRGKRZSA-N 0 0 278.352 1.680 50 10 CDCARN CCN1CCN(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000031726380 375818453 /nfs/dbraw/zinc/81/84/53/375818453.db2.gz ZHGYCKAXNQOVCI-UHFFFAOYSA-N 0 0 290.411 1.600 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccncc1 ZINC000037858824 296355047 /nfs/dbraw/zinc/35/50/47/296355047.db2.gz NCMPVEVBQJQKDD-LUAWRHEFSA-N 0 0 275.333 1.384 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(F)cc1 ZINC000001575001 296359522 /nfs/dbraw/zinc/35/95/22/296359522.db2.gz JHIXUZZXOFGDGE-UHFFFAOYSA-N 0 0 250.254 1.580 50 10 CDCARN COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(OC)c1 ZINC000000059703 286297745 /nfs/dbraw/zinc/29/77/45/286297745.db2.gz NBNUULGFIFJPQX-UHFFFAOYSA-N 0 0 292.287 1.923 50 10 CDCARN CCN1C(=O)C(=CNC2CCCCC2)C(=O)NC1=S ZINC000005817800 170143441 /nfs/dbraw/zinc/14/34/41/170143441.db2.gz LCZYCXJZRUJASH-CSKARUKUSA-N 0 0 281.381 1.056 50 10 CDCARN Cn1cccc1C=C1C(=O)N(c2ccccc2)N=C1N ZINC000018195195 294374735 /nfs/dbraw/zinc/37/47/35/294374735.db2.gz XYQJFWMOSUQKNE-JLHYYAGUSA-N 0 0 266.304 1.728 50 10 CDCARN Nc1ccc(-c2nnnn2-c2ccc(N)cc2)cc1 ZINC000000387680 355907522 /nfs/dbraw/zinc/90/75/22/355907522.db2.gz LZAKASPXZJOSAG-UHFFFAOYSA-N 0 0 252.281 1.494 50 10 CDCARN NC(=O)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004708141 283394622 /nfs/dbraw/zinc/39/46/22/283394622.db2.gz HARVJLHVJDQCDA-UHFFFAOYSA-N 0 0 254.249 1.626 50 10 CDCARN CC(C)(C)c1cc(C[NH3+])c([O-])c(S(C)(=O)=O)c1 ZINC000033754369 360162028 /nfs/dbraw/zinc/16/20/28/360162028.db2.gz SENZQDBEHBQBNR-UHFFFAOYSA-N 0 0 257.355 1.552 50 10 in-man CDCARN Cc1nc([N+](=O)[O-])c(NCCc2ccc(O)c(O)c2)n1C ZINC000095407824 374910923 /nfs/dbraw/zinc/91/09/23/374910923.db2.gz OSSSIYZSCJOQMM-UHFFFAOYSA-N 0 0 292.295 1.703 50 10 CDCARN Cc1cc(C)c(C2=NNC(=O)/C2=C\N(C)C)cc1C ZINC000072434019 291805851 /nfs/dbraw/zinc/80/58/51/291805851.db2.gz GLAGRZDESZPELK-JYRVWZFOSA-N 0 0 257.337 1.891 50 10 CDCARN O=C1CSC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000006222126 170183398 /nfs/dbraw/zinc/18/33/98/170183398.db2.gz MHSDYAGXVXJMRR-UHFFFAOYSA-N 0 0 267.331 1.776 50 10 CDCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NC(C)C ZINC000006623839 170220019 /nfs/dbraw/zinc/22/00/19/170220019.db2.gz HCMOYSXEDUZDIU-UHFFFAOYSA-N 0 0 291.303 1.580 50 10 biogenic CDCARN O=c1cc(CN2CCOCC2)c2ccc(O)c(O)c2o1 ZINC000020358283 171157492 /nfs/dbraw/zinc/15/74/92/171157492.db2.gz WFFWTCOFBHFVQK-UHFFFAOYSA-N 0 0 277.276 1.036 50 10 biogenic CDCARN Cn1cccc1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000001415674 294374727 /nfs/dbraw/zinc/37/47/27/294374727.db2.gz NKFIVYAOIZBVSQ-PKNBQFBNSA-N 0 0 277.349 1.328 50 10 CDCARN O=S=C1c2ccccc2S(=O)c2ccccc21 ZINC000004085741 304797020 /nfs/dbraw/zinc/79/70/20/304797020.db2.gz XMEKQDKVCRTTTR-UHFFFAOYSA-N 0 0 260.339 1.949 50 10 CDCARN Cc1ncc(C(=O)N[C@@H](C)c2ccccc2O)cn1 ZINC000952869287 910419681 /nfs/dbraw/zinc/41/96/81/910419681.db2.gz GXIPHWNILZBWGE-VIFPVBQESA-N 0 0 257.293 1.982 50 10 CDCARN O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O ZINC000001689527 363033513 /nfs/dbraw/zinc/03/35/13/363033513.db2.gz FNUPUYFWZXZMIE-LSDHHAIUSA-N 0 0 288.255 1.481 50 10 biogenic,in-vitro CDCARN CN(Cc1cc2c(cc1O)CCC2)[C@H]1CCS(=O)(=O)C1 ZINC000032888275 356409001 /nfs/dbraw/zinc/40/90/01/356409001.db2.gz WDWDQRXLQMNHKY-AWEZNQCLSA-N 0 0 295.404 1.500 50 10 CDCARN CN1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1 ZINC000033285891 358163389 /nfs/dbraw/zinc/16/33/89/358163389.db2.gz YJXUTVPFCCSXJK-PKNBQFBNSA-N 0 0 293.417 1.966 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1 ZINC000000088671 296354874 /nfs/dbraw/zinc/35/48/74/296354874.db2.gz RXOOHGDIEIAHRA-BENRWUELSA-N 0 0 274.345 1.989 50 10 CDCARN CN1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000019771082 390229274 /nfs/dbraw/zinc/22/92/74/390229274.db2.gz JORXWFJXEHXJBN-QBFSEMIESA-N 0 0 287.388 1.904 50 10 CDCARN CN1C(=O)[C@@H](N=Nc2ccc(O)cc2)N(C)C1=S ZINC000252636357 392247223 /nfs/dbraw/zinc/24/72/23/392247223.db2.gz XICAICSZKMKRGM-VIFPVBQESA-N 0 0 264.310 1.491 50 10 CDCARN Cc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)s1 ZINC000000450798 292090820 /nfs/dbraw/zinc/09/08/20/292090820.db2.gz PDUMXVUZNDKNSR-UHFFFAOYSA-N 0 0 280.374 1.655 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000017043483 280281666 /nfs/dbraw/zinc/28/16/66/280281666.db2.gz QDSDZOMKACYBSB-UHFFFAOYSA-N 0 0 276.273 1.170 50 10 CDCARN CN1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 ZINC000019842075 517947703 /nfs/dbraw/zinc/94/77/03/517947703.db2.gz YJXUTVPFCCSXJK-LUAWRHEFSA-N 0 0 293.417 1.966 50 10 CDCARN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1O ZINC000000395978 355908617 /nfs/dbraw/zinc/90/86/17/355908617.db2.gz FYXFESFZAXIGQY-LLVKDONJSA-N 0 0 292.291 1.202 50 10 CDCARN O=C1NC(=S)NC1=Cc1ccc(N2CCCC2)c(F)c1 ZINC000000202300 355895138 /nfs/dbraw/zinc/89/51/38/355895138.db2.gz WGZOIRWRWYEZIR-DHZHZOJOSA-N 0 0 291.351 1.771 50 10 CDCARN CN1CCN(C2=NC(=O)/C(=C\c3ccccn3)S2)CC1 ZINC000013945758 356367103 /nfs/dbraw/zinc/36/71/03/356367103.db2.gz BTHVNZXMBKEJRB-ZRDIBKRKSA-N 0 0 288.376 1.299 50 10 CDCARN CC(C)[C@H]([NH2+]Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000041689268 357046456 /nfs/dbraw/zinc/04/64/56/357046456.db2.gz VBDCDGBSYXBTGY-ZDUSSCGKSA-N 0 0 250.342 1.951 50 10 CDCARN CC(NCCO)=C1C(=O)N(c2ccccc2)N=C1C ZINC000100422717 358830419 /nfs/dbraw/zinc/83/04/19/358830419.db2.gz QWRWCYLKEFPDCF-RAXLEYEMSA-N 0 0 259.309 1.265 50 10 CDCARN NS(=O)(=O)c1ccc(/N=N/SCCO)cc1 ZINC000002217638 369515310 /nfs/dbraw/zinc/51/53/10/369515310.db2.gz DTHXPYZTKKZHNK-ZHACJKMWSA-N 0 0 261.328 1.058 50 10 CDCARN Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1 ZINC000206579216 374177526 /nfs/dbraw/zinc/17/75/26/374177526.db2.gz ZFTVMKCMPSKORB-UHFFFAOYSA-N 0 0 252.281 1.988 50 10 CDCARN C[C@H](NS(C)(=O)=O)c1ccc(N2CCOCC2)cc1 ZINC000049176439 134921450 /nfs/dbraw/zinc/92/14/50/134921450.db2.gz SAXKSHPSSKPLDD-NSHDSACASA-N 0 0 284.381 1.133 50 10 CDCARN Cc1cc(O)cc(=O)n1CCc1ccc(O)c(O)c1 ZINC000828907759 781364138 /nfs/dbraw/zinc/36/41/38/781364138.db2.gz ZLLDFEZQWOYZQU-UHFFFAOYSA-N 0 0 261.277 1.516 50 10 biogenic CDCARN CN1C(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O ZINC000002819810 282605547 /nfs/dbraw/zinc/60/55/47/282605547.db2.gz IDYBPZJNAJVZTP-UHFFFAOYSA-N 0 0 289.247 1.029 50 10 CDCARN O=C1NN=CC1=CNc1ccc(OC(F)(F)F)cc1 ZINC000100409161 356428340 /nfs/dbraw/zinc/42/83/40/356428340.db2.gz VJROJWGXEAKZAH-ALCCZGGFSA-N 0 0 271.198 1.997 50 10 CDCARN NC(=O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O ZINC000022590433 283383011 /nfs/dbraw/zinc/38/30/11/283383011.db2.gz QTFZFDGLSVDIQW-UHFFFAOYSA-N 0 0 296.238 1.469 50 10 CDCARN CC1=NNC(=O)C1=CNc1cc(Cl)ccc1O ZINC000013398868 374670146 /nfs/dbraw/zinc/67/01/46/374670146.db2.gz YBSUCKWZHIFPRY-YVMONPNESA-N 0 0 251.673 1.847 50 10 CDCARN O=C1/C(=C\c2ccccc2)SC(=S)N1CO ZINC000002893201 296312956 /nfs/dbraw/zinc/31/29/56/296312956.db2.gz DLBGAKSOEKGNCB-RMKNXTFCSA-N 0 0 251.332 1.838 50 10 CDCARN CN(CC[NH+](C)C)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000004988888 170049921 /nfs/dbraw/zinc/04/99/21/170049921.db2.gz ZHEQHJICGQGEQF-UHFFFAOYSA-N 0 0 253.302 1.294 50 10 CDCARN NC1=NC(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)S1 ZINC000005649657 170124213 /nfs/dbraw/zinc/12/42/13/170124213.db2.gz DYJDHYQQMTZXGV-YDCWOTKKSA-N 0 0 265.250 1.673 50 10 CDCARN 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NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001737724 355950404 /nfs/dbraw/zinc/95/04/04/355950404.db2.gz JMUTZKOADIIZOX-VMPITWQZSA-N 0 0 281.318 1.670 50 10 CDCARN O=S(=O)(c1ccccc1)c1ccc(O)c(O)c1 ZINC000000090669 356812701 /nfs/dbraw/zinc/81/27/01/356812701.db2.gz ASZNFGAKSIUZLU-UHFFFAOYSA-N 0 0 250.275 1.931 50 10 CDCARN O=C(C1=S=C2c3ccccc3N=CN2C1=O)C(F)(F)F ZINC000334157679 364071801 /nfs/dbraw/zinc/07/18/01/364071801.db2.gz UOFUBGKRIMCSIB-UHFFFAOYSA-N 0 0 298.245 1.717 50 10 CDCARN NC1=NN(c2ccccc2)C(=O)C1=C1CCCCN1 ZINC000008132300 170320491 /nfs/dbraw/zinc/32/04/91/170320491.db2.gz AWOLJJJCNVQXGA-VAWYXSNFSA-N 0 0 256.309 1.333 50 10 CDCARN CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=S ZINC000005730867 277006013 /nfs/dbraw/zinc/00/60/13/277006013.db2.gz RURMMLRDPYRPRU-UHFFFAOYSA-N 0 0 299.355 1.767 50 10 CDCARN C[C@@H]1CC(=O)Nc2cc(/N=N/N(C)C)ccc2N1C=O ZINC000001408892 277662063 /nfs/dbraw/zinc/66/20/63/277662063.db2.gz XVZSTGLXFCBORR-HOBGCTPMSA-N 0 0 275.312 1.940 50 10 CDCARN 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COc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000000215642 355897580 /nfs/dbraw/zinc/89/75/80/355897580.db2.gz SCHBXLNQEACFDF-UHFFFAOYSA-N 0 0 277.276 1.827 50 10 CDCARN COc1ccc(N2CCN(c3cnccn3)CC2)cc1 ZINC000005688748 366249229 /nfs/dbraw/zinc/24/92/29/366249229.db2.gz NVAKGEKCFUDZNF-UHFFFAOYSA-N 0 0 270.336 1.812 50 10 CDCARN CCCC[C@H]1C(=O)N(C)CCN1Cc1ccc(O)c(O)c1 ZINC000067871951 357634253 /nfs/dbraw/zinc/63/42/53/357634253.db2.gz FDIXAABNORNTOO-ZDUSSCGKSA-N 0 0 292.379 1.931 50 10 CDCARN CC[C@H](C(N)=O)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000097031848 358085734 /nfs/dbraw/zinc/08/57/34/358085734.db2.gz FEVMQGFIWOXWCD-OAHLLOKOSA-N 0 0 291.395 1.219 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1cccnc1 ZINC000000126701 296355068 /nfs/dbraw/zinc/35/50/68/296355068.db2.gz ODQGNRSRDOPGIO-DHZHZOJOSA-N 0 0 275.333 1.384 50 10 CDCARN COC(=O)CN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000001213429 169691862 /nfs/dbraw/zinc/69/18/62/169691862.db2.gz RJCMOYWECKSQTE-TWGQIWQCSA-N 0 0 294.357 1.456 50 10 CDCARN 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/nfs/dbraw/zinc/08/51/31/360085131.db2.gz WFCFSLDVQRSIAD-UHFFFAOYSA-N 0 0 297.358 1.666 50 10 CDCARN COc1cc(/C=C2\SC(=S)N(N)C2=O)ccc1O ZINC000019789277 374789739 /nfs/dbraw/zinc/78/97/39/374789739.db2.gz QEURXBUBIHHUFS-UITAMQMPSA-N 0 0 282.346 1.476 50 10 CDCARN CN(C)/C=C1/C=NN(c2cccc(Cl)n2)C1=O ZINC000029763418 375489672 /nfs/dbraw/zinc/48/96/72/375489672.db2.gz PAVALOWRPPILNX-FPLPWBNLSA-N 0 0 250.689 1.513 50 10 CDCARN CN(C)c1ccc(CNC(=O)CSc2nc[nH]n2)cc1 ZINC000008154911 170321705 /nfs/dbraw/zinc/32/17/05/170321705.db2.gz AAVCQENRPBFWFX-UHFFFAOYSA-N 0 0 291.380 1.279 50 10 CDCARN CN1C(=O)C(=CNc2ccccc2F)C(=O)N(C)C1=O ZINC000008375498 170333888 /nfs/dbraw/zinc/33/38/88/170333888.db2.gz UCIMRJKAWSHFAJ-UHFFFAOYSA-N 0 0 277.255 1.172 50 10 CDCARN COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000002990201 277408319 /nfs/dbraw/zinc/40/83/19/277408319.db2.gz UUDHIMNNYIEZJE-UHFFFAOYSA-N 0 0 274.276 1.129 50 10 CDCARN Cc1nnc([C@@H](C)NCc2ccc3c(c2)CCO3)[nH]1 ZINC000392421966 682400576 /nfs/dbraw/zinc/40/05/76/682400576.db2.gz QMSZTFOXQKMEQN-SECBINFHSA-N 0 0 258.325 1.899 50 10 CDCARN O=C(NCc1c(O)cccc1O)c1noc2c1CCCC2 ZINC000952995311 682828426 /nfs/dbraw/zinc/82/84/26/682828426.db2.gz IGBFRYSYNKEZEP-UHFFFAOYSA-N 0 0 288.303 1.895 50 10 CDCARN O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc(F)cc21 ZINC000001031853 355926570 /nfs/dbraw/zinc/92/65/70/355926570.db2.gz BBAAXEBKKSKXHK-FPLPWBNLSA-N 0 0 280.305 1.637 50 10 CDCARN COc1ccc(N2CC[NH+]([C@H](C)CC(=O)[O-])CC2)cc1 ZINC000003311700 375639193 /nfs/dbraw/zinc/63/91/93/375639193.db2.gz HJWCKFQCLPGNSC-GFCCVEGCSA-N 0 0 278.352 1.680 50 10 CDCARN C[C@H]1CC(=O)Nc2cc(/N=N/N(C)C)ccc2N1C=O ZINC000003772096 299706149 /nfs/dbraw/zinc/70/61/49/299706149.db2.gz XVZSTGLXFCBORR-FZQCLQRZSA-N 0 0 275.312 1.940 50 10 CDCARN CN(CCO)c1ccc([C@@H]2Nc3ccccc3C(=O)N2)cc1 ZINC000009221132 170367725 /nfs/dbraw/zinc/36/77/25/170367725.db2.gz CLTNWAARAUSMKT-MRXNPFEDSA-N 0 0 297.358 1.969 50 10 CDCARN COc1ccc(N2CC[NH+]([C@@H](C)C(=O)[O-])CC2)cc1 ZINC000021510155 171309730 /nfs/dbraw/zinc/30/97/30/171309730.db2.gz WSUNSBMYUKGODG-NSHDSACASA-N 0 0 264.325 1.290 50 10 CDCARN CCc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000002826221 276666880 /nfs/dbraw/zinc/66/68/80/276666880.db2.gz HHUBAOWUAVHILA-UHFFFAOYSA-N 0 0 272.304 1.683 50 10 CDCARN CC(=O)N1CCC2(CCc3ccc(O)c(O)c3O2)CC1 ZINC000008733263 277984644 /nfs/dbraw/zinc/98/46/44/277984644.db2.gz MXLPMMBGLXKPAH-UHFFFAOYSA-N 0 0 277.320 1.804 50 10 biogenic CDCARN NS(=O)(=O)c1ccc(/N=N/N2CCCC2)cc1 ZINC000018143170 366082660 /nfs/dbraw/zinc/08/26/60/366082660.db2.gz KZZNNAKRKJVLBJ-OUKQBFOZSA-N 0 0 254.315 1.429 50 10 CDCARN CCc1cccc(C)c1NC=C1C(=O)NC(=S)NC1=O ZINC000023114575 358037322 /nfs/dbraw/zinc/03/73/22/358037322.db2.gz WLODEBQHHCYZRV-UHFFFAOYSA-N 0 0 289.360 1.384 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(O)cc1 ZINC000000120619 359118620 /nfs/dbraw/zinc/11/86/20/359118620.db2.gz LCCAPGCIPCRITA-XFFZJAGNSA-N 0 0 259.261 1.352 50 10 CDCARN CN1C(=O)C(=CNc2ccc(F)cc2)C(=O)N(C)C1=O ZINC000003958034 277006005 /nfs/dbraw/zinc/00/60/05/277006005.db2.gz NTEOCIJWPNPCKU-UHFFFAOYSA-N 0 0 277.255 1.172 50 10 CDCARN CN1C(=O)C(=Cc2c(F)cccc2F)C(=O)N(C)C1=O ZINC000007718352 289790693 /nfs/dbraw/zinc/79/06/93/289790693.db2.gz VXSFPQHKDCTOAE-UHFFFAOYSA-N 0 0 280.230 1.399 50 10 CDCARN CC(=CC(C)=C1C(C)=NNC1=O)c1c(C)[nH][nH]c1=O ZINC000000303833 723614433 /nfs/dbraw/zinc/61/44/33/723614433.db2.gz QBABLFBLQXDWGX-SQXCDDPUSA-N 0 0 260.297 1.021 50 10 CDCARN Cc1ncc(C(=O)N[C@H](C)c2ccccc2O)cn1 ZINC000952869280 910421233 /nfs/dbraw/zinc/42/12/33/910421233.db2.gz GXIPHWNILZBWGE-SECBINFHSA-N 0 0 257.293 1.982 50 10 CDCARN CC1(C)OC(=O)C(=CNCc2ccccc2)C(=O)O1 ZINC000000478489 355914181 /nfs/dbraw/zinc/91/41/81/355914181.db2.gz QODFJHPUSURAAU-UHFFFAOYSA-N 0 0 261.277 1.496 50 10 CDCARN CCN1C(=O)/C(=C/c2cn(C)nc2C)SC1=S ZINC000001015930 355925422 /nfs/dbraw/zinc/92/54/22/355925422.db2.gz YWLGVSLWJWQNLH-UITAMQMPSA-N 0 0 267.379 1.950 50 10 CDCARN CC1(C)C[C@@](C)(c2ccc(O)cc2O)NC(=S)N1 ZINC000002478992 355970491 /nfs/dbraw/zinc/97/04/91/355970491.db2.gz GNJKFQKMBUQSOJ-ZDUSSCGKSA-N 0 0 266.366 1.959 50 10 biogenic CDCARN CCC(=O)Nc1cc(OC)ccc1N1CCOCC1 ZINC000006661803 356080224 /nfs/dbraw/zinc/08/02/24/356080224.db2.gz VAHVLFURVVSWLQ-UHFFFAOYSA-N 0 0 264.325 1.880 50 10 CDCARN COc1ccccc1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926841 356824177 /nfs/dbraw/zinc/82/41/77/356824177.db2.gz JLKQIYYBGFERCX-VIFPVBQESA-N 0 0 296.373 1.540 50 10 CDCARN COC(=O)CN1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000001237707 283829731 /nfs/dbraw/zinc/82/97/31/283829731.db2.gz GRWROBCDGBHOPI-TWGQIWQCSA-N 0 0 294.357 1.456 50 10 CDCARN CNC(=O)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004623073 277261870 /nfs/dbraw/zinc/26/18/70/277261870.db2.gz QKXUJOFXNHDPNM-UHFFFAOYSA-N 0 0 268.276 1.887 50 10 CDCARN Cc1ccc2nc3c4nonc4c([N+](=O)[O-])cc3[n+]([O-])c2c1 ZINC000066088737 281163257 /nfs/dbraw/zinc/16/32/57/281163257.db2.gz FPLCOKNXBHNOCG-UHFFFAOYSA-N 0 0 297.230 1.774 50 10 CDCARN CCCN1C(=O)C(=CNc2ccccn2)C(=O)NC1=S ZINC000105490252 725258546 /nfs/dbraw/zinc/25/85/46/725258546.db2.gz HRXNAKUSPJJULL-CMDGGOBGSA-N 0 0 290.348 1.031 50 10 CDCARN Cc1nn(C)cc1/C=C1\SC(=S)N(C)C1=O ZINC000035678574 282293004 /nfs/dbraw/zinc/29/30/04/282293004.db2.gz BPXTXQIUJZNMEL-YWEYNIOJSA-N 0 0 253.352 1.560 50 10 CDCARN CCCCS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000008031004 356113160 /nfs/dbraw/zinc/11/31/60/356113160.db2.gz PPUQXIUJHMLMQD-UHFFFAOYSA-N 0 0 297.424 1.521 50 10 CDCARN O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 ZINC000003861633 285022557 /nfs/dbraw/zinc/02/25/57/285022557.db2.gz BBNQQADTFFCFGB-UHFFFAOYSA-N 0 0 256.213 1.579 50 10 biogenic,in-vivo CDCARN Cc1cc(CNC(=O)[C@]2(O)CCSC2)ccc1N(C)C ZINC000095451741 184989897 /nfs/dbraw/zinc/98/98/97/184989897.db2.gz FJRZJJLJYNPYPJ-HNNXBMFYSA-N 0 0 294.420 1.545 50 10 CDCARN O=C(NCc1cccc(O)c1O)[C@H]1CCCS1 ZINC000952991651 726165515 /nfs/dbraw/zinc/16/55/15/726165515.db2.gz CPGHKJYPXWWPQQ-SNVBAGLBSA-N 0 0 253.323 1.610 50 10 CDCARN CCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O ZINC000003844196 356009865 /nfs/dbraw/zinc/00/98/65/356009865.db2.gz XLLFFILALBICHO-ZDUSSCGKSA-N 0 0 290.319 1.973 50 10 CDCARN Cc1cccc(NC(=O)C[C@H]2SC(=S)NC2=O)c1 ZINC000034926810 356823623 /nfs/dbraw/zinc/82/36/23/356823623.db2.gz DRXSRAZEMJTTRC-SECBINFHSA-N 0 0 280.374 1.840 50 10 CDCARN CC(C)[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000041689271 357046080 /nfs/dbraw/zinc/04/60/80/357046080.db2.gz VBDCDGBSYXBTGY-CYBMUJFWSA-N 0 0 250.342 1.951 50 10 CDCARN Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1 ZINC000020270782 171126334 /nfs/dbraw/zinc/12/63/34/171126334.db2.gz PDQNZGXBJVJZRF-UHFFFAOYSA-N 0 0 259.353 1.718 50 10 CDCARN CCc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000000450915 276666944 /nfs/dbraw/zinc/66/69/44/276666944.db2.gz COBAAWMMMQKVEA-UHFFFAOYSA-N 0 0 288.372 1.848 50 10 CDCARN COC(=O)C1=NO[C@H](CSc2nccs2)C1 ZINC000270441710 522900925 /nfs/dbraw/zinc/90/09/25/522900925.db2.gz ZXXNLPIXDFRTLM-LURJTMIESA-N 0 0 258.324 1.553 50 10 CDCARN O=C(NN1C(=O)CSC1=S)c1ccccc1Cl ZINC000001083230 355929367 /nfs/dbraw/zinc/92/93/67/355929367.db2.gz ASQCDMREWAPGIY-UHFFFAOYSA-N 0 0 286.765 1.845 50 10 CDCARN COc1cc(Cl)cc(C[NH2+][C@@H](C)C(=O)[O-])c1O ZINC000000080958 355884345 /nfs/dbraw/zinc/88/43/45/355884345.db2.gz NLBZSTOGPPUMSV-LURJTMIESA-N 0 0 259.689 1.617 50 10 CDCARN COC(=O)/C=C1\SC(Cc2ccc(OC)cc2)=NC1=O ZINC000012339202 356293828 /nfs/dbraw/zinc/29/38/28/356293828.db2.gz XWVBRTIURLVRFL-FLIBITNWSA-N 0 0 291.328 1.967 50 10 CDCARN [N-]=[N+]=NCCOCCOCCOCCOCCN=[N+]=[N-] ZINC000015783554 356423972 /nfs/dbraw/zinc/42/39/72/356423972.db2.gz QTEOEACEOUNLRG-UHFFFAOYSA-N 0 0 288.308 1.673 50 10 in-vitro CDCARN CCn1cc(/C=C2/SC(N3CCOCC3)=NC2=O)cn1 ZINC000017022919 356451777 /nfs/dbraw/zinc/45/17/77/356451777.db2.gz OYUCGMDHHGCHID-YRNVUSSQSA-N 0 0 292.364 1.206 50 10 CDCARN C[C@H]1CN(Cc2cc3c(cc2O)OCO3)C[C@H](C)O1 ZINC000016075213 357473486 /nfs/dbraw/zinc/47/34/86/357473486.db2.gz WXYMKOPOTIFOEV-UWVGGRQHSA-N 0 0 265.309 1.730 50 10 CDCARN CCN1C(=O)/C(=C/c2ccc(C)o2)C(=O)NC1=S ZINC000000092026 364099943 /nfs/dbraw/zinc/09/99/43/364099943.db2.gz WCBJYVLSZSZVHO-RMKNXTFCSA-N 0 0 264.306 1.235 50 10 CDCARN COC(=O)C=C1SC(Nc2ccccc2OC)=NC1=O ZINC000000199052 169572015 /nfs/dbraw/zinc/57/20/15/169572015.db2.gz XCWTWMWKHPIORP-YFHOEESVSA-N 0 0 292.316 1.793 50 10 CDCARN CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)NC1=S ZINC000005818746 170143774 /nfs/dbraw/zinc/14/37/74/170143774.db2.gz BEHCRHIPWCEEBF-TWGQIWQCSA-N 0 0 295.751 1.509 50 10 CDCARN CCc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000000478875 276664761 /nfs/dbraw/zinc/66/47/61/276664761.db2.gz AJPXYMMKTNHOMA-DHZHZOJOSA-N 0 0 274.345 1.506 50 10 CDCARN CN1C(=O)C(=Cc2cccc(F)c2)C(=O)N(C)C1=O ZINC000003543661 276872644 /nfs/dbraw/zinc/87/26/44/276872644.db2.gz AQWLNMRVDJVGFV-UHFFFAOYSA-N 0 0 262.240 1.260 50 10 CDCARN CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000005242164 277005630 /nfs/dbraw/zinc/00/56/30/277005630.db2.gz GPRSRYFDEWKKJB-HJWRWDBZSA-N 0 0 276.342 1.840 50 10 CDCARN Oc1ccc2c(c1)OC[C@@]1(O)Cc3cc(O)c(O)cc3[C@@H]21 ZINC000001648164 280453052 /nfs/dbraw/zinc/45/30/52/280453052.db2.gz UWHUTZOCTZJUKC-CVEARBPZSA-N 0 0 286.283 1.615 50 10 in-vitro CDCARN Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21 ZINC000000899553 355923721 /nfs/dbraw/zinc/92/37/21/355923721.db2.gz UWHUTZOCTZJUKC-JKSUJKDBSA-N 0 0 286.283 1.615 50 10 biogenic,in-vitro CDCARN Nc1ccc(N2CCN(Cc3ccccn3)CC2)cc1 ZINC000054975158 373752361 /nfs/dbraw/zinc/75/23/61/373752361.db2.gz VCWQFUGLDPFWLC-UHFFFAOYSA-N 0 0 268.364 1.986 50 10 CDCARN Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 ZINC000100034679 378202143 /nfs/dbraw/zinc/20/21/43/378202143.db2.gz YUGIGSPFTMLIMA-UHFFFAOYSA-N 0 0 273.336 1.222 50 10 CDCARN O=C1c2ccccc2C(=O)c2c(NC[C@H](O)CO)cccc21 ZINC000004044860 184530015 /nfs/dbraw/zinc/53/00/15/184530015.db2.gz KDUBHOYAJNACMY-JTQLQIEISA-N 0 0 297.310 1.227 50 10 CDCARN O=C1c2cccc(O)c2C(=O)c2c(O)ccc(O)c21 ZINC000004783234 285017447 /nfs/dbraw/zinc/01/74/47/285017447.db2.gz PRKNCOCERFKSLP-UHFFFAOYSA-N 0 0 256.213 1.579 50 10 in-vitro CDCARN CC(=O)NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S ZINC000001209910 169691683 /nfs/dbraw/zinc/69/16/83/169691683.db2.gz NXNHUHCREPHAHV-POHAHGRESA-N 0 0 294.357 1.645 50 10 CDCARN COc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000000296070 278047908 /nfs/dbraw/zinc/04/79/08/278047908.db2.gz YAFKDGYJASXXSD-UHFFFAOYSA-N 0 0 290.344 1.294 50 10 CDCARN NC(=O)C(N=Nc1ccc(OC(F)(F)F)cc1)=C(N)N ZINC000097966169 230388673 /nfs/dbraw/zinc/38/86/73/230388673.db2.gz IHSMBCPZSQWVRV-DTEBURMZSA-N 0 0 289.217 1.459 50 10 CDCARN C[C@@H](C=C1C(=O)NC(=S)NC1=O)c1ccccc1 ZINC000001045472 355926846 /nfs/dbraw/zinc/92/68/46/355926846.db2.gz ZTQUOQKXTWGKJX-QMMMGPOBSA-N 0 0 260.318 1.247 50 10 CDCARN Nc1c(CO)ccc2c1C(=O)c1ccccc1C2=O ZINC000004016432 356015125 /nfs/dbraw/zinc/01/51/25/356015125.db2.gz KDMWWIREEDECOR-UHFFFAOYSA-N 0 0 253.257 1.537 50 10 CDCARN Cc1cc(OCC(=O)NCc2ccc(N(C)C)cc2)no1 ZINC000018215306 366273885 /nfs/dbraw/zinc/27/38/85/366273885.db2.gz HDISJAQHJATGBF-UHFFFAOYSA-N 0 0 289.335 1.744 50 10 CDCARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cncc(F)c1 ZINC000097098103 357951794 /nfs/dbraw/zinc/95/17/94/357951794.db2.gz QZUFMOMWNGWNFK-SECBINFHSA-N 0 0 290.294 1.993 50 10 CDCARN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(F)cn1 ZINC000097098126 357951800 /nfs/dbraw/zinc/95/18/00/357951800.db2.gz YUWBQVVQIZUYHB-VIFPVBQESA-N 0 0 290.294 1.993 50 10 CDCARN O=C(NCCc1ccc(O)c(O)c1)Nc1nncs1 ZINC000095397512 374901669 /nfs/dbraw/zinc/90/16/69/374901669.db2.gz UOQBZIPNHYRGQS-UHFFFAOYSA-N 0 0 280.309 1.314 50 10 CDCARN O=C(NCCCSc1nccs1)NCc1cc[nH]n1 ZINC000095413397 374915757 /nfs/dbraw/zinc/91/57/57/374915757.db2.gz LUTGDIAXFFJOMB-UHFFFAOYSA-N 0 0 297.409 1.848 50 10 CDCARN CC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000000454540 169644684 /nfs/dbraw/zinc/64/46/84/169644684.db2.gz FVKXQTOJNZIRSF-UHFFFAOYSA-N 0 0 290.344 1.388 50 10 CDCARN [O-][n+]1c2c([n+]([O-])c3cc(N4CCCC4)c(F)cc31)CCC2 ZINC000003629184 296597613 /nfs/dbraw/zinc/59/76/13/296597613.db2.gz IJUUDWIVXGTXPF-UHFFFAOYSA-N 0 0 289.310 1.335 50 10 CDCARN Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)on1 ZINC000008718540 170349173 /nfs/dbraw/zinc/34/91/73/170349173.db2.gz SMKSLOJTGFDTOQ-UHFFFAOYSA-N 0 0 259.309 1.979 50 10 CDCARN CC1=CC2=NC(=O)/C(=C/c3ccc(O)cc3)C(=N)N2O1 ZINC000005577847 261358320 /nfs/dbraw/zinc/35/83/20/261358320.db2.gz BULSPILGAVKAOU-RVMILWIASA-N 0 0 269.260 1.843 50 10 CDCARN CC1(C)OC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)O1 ZINC000000041299 278409275 /nfs/dbraw/zinc/40/92/75/278409275.db2.gz CDTLWWMBMTUCGU-UHFFFAOYSA-N 0 0 276.244 1.635 50 10 CDCARN Cc1nc2[nH]cnn2c(=O)c1Oc1ccc(N)cc1 ZINC000021663276 293558226 /nfs/dbraw/zinc/55/82/26/293558226.db2.gz GZDUNMQUOHBDNM-UHFFFAOYSA-N 0 0 257.253 1.513 50 10 CDCARN O=C1CSC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000005192116 304643453 /nfs/dbraw/zinc/64/34/53/304643453.db2.gz CDLJYQNKDOWSOU-UHFFFAOYSA-N 0 0 254.292 1.960 50 10 CDCARN CC(C)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000017113670 326852060 /nfs/dbraw/zinc/85/20/60/326852060.db2.gz DFPIRJGUMZUKHP-UHFFFAOYSA-N 0 0 289.360 1.637 50 10 CDCARN CN(C)/C=C1/C(=O)NN=C1CSc1ccccn1 ZINC000000091783 355886354 /nfs/dbraw/zinc/88/63/54/355886354.db2.gz XLTBWSVTKQDHQU-VQHVLOKHSA-N 0 0 262.338 1.105 50 10 CDCARN CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1 ZINC000013541052 356348834 /nfs/dbraw/zinc/34/88/34/356348834.db2.gz WFJFMBKYNHGIHZ-ZSRFADKLSA-N 0 0 285.259 1.548 50 10 CDCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccccc1 ZINC000034926760 356823655 /nfs/dbraw/zinc/82/36/55/356823655.db2.gz KWQDIOAYBCFGEE-MRVPVSSYSA-N 0 0 266.347 1.532 50 10 CDCARN COC(=O)CNC=C1C(=O)N(c2ccccc2)N=C1C ZINC000100911544 358836881 /nfs/dbraw/zinc/83/68/81/358836881.db2.gz JEPLOPWBEMSQPS-WQLSENKSSA-N 0 0 273.292 1.056 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OC(F)F)cc1 ZINC000000101522 358979192 /nfs/dbraw/zinc/97/91/92/358979192.db2.gz BUSYIVPBZZCMSA-UHFFFAOYSA-N 0 0 298.270 1.202 50 10 CDCARN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccncc1)C(=O)C2=O ZINC000002172618 169779485 /nfs/dbraw/zinc/77/94/85/169779485.db2.gz GJSLMFBZQGRMNU-JKSUJKDBSA-N 0 0 286.331 1.985 50 10 CDCARN CC(=O)NN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000004464085 278125482 /nfs/dbraw/zinc/12/54/82/278125482.db2.gz MAHMGDHHOJDVKG-UXBLZVDNSA-N 0 0 294.357 1.645 50 10 CDCARN Cc1cc(C)c2c(N=NN3CCOCC3)n[nH]c2n1 ZINC000013110658 278666126 /nfs/dbraw/zinc/66/61/26/278666126.db2.gz KHAGVRHLHJSBBB-WUKNDPDISA-N 0 0 260.301 1.906 50 10 CDCARN CCc1cccc(CN[C@@H](C)c2ncn(C)n2)c1O ZINC000585091361 930926872 /nfs/dbraw/zinc/92/68/72/930926872.db2.gz XMDKCQOSCITCNT-JTQLQIEISA-N 0 0 260.341 1.934 50 10 CDCARN CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000000341825 355905014 /nfs/dbraw/zinc/90/50/14/355905014.db2.gz IJQSAWQFPLEJDM-YRNVUSSQSA-N 0 0 299.355 1.815 50 10 CDCARN COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000018068745 356466802 /nfs/dbraw/zinc/46/68/02/356466802.db2.gz RHNGPWBWGMSBFJ-UHFFFAOYSA-N 0 0 292.316 1.458 50 10 CDCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(F)cc1 ZINC000034926851 356824152 /nfs/dbraw/zinc/82/41/52/356824152.db2.gz FDMZCQFDWGUOMW-QMMMGPOBSA-N 0 0 284.337 1.671 50 10 CDCARN C[NH+]=CC1=C([O-])N(c2ccccc2)NC1=CC(=O)OC ZINC000101452056 358846005 /nfs/dbraw/zinc/84/60/05/358846005.db2.gz KCIGZPNUCDRWJN-LUAWRHEFSA-N 0 0 273.292 1.056 50 10 CDCARN Cc1ccnc(NC=C2SC(=S)NC2=O)c1 ZINC000103751156 358931495 /nfs/dbraw/zinc/93/14/95/358931495.db2.gz FTZRPAJOKJQNMW-FNORWQNLSA-N 0 0 251.336 1.791 50 10 CDCARN Cc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)n1 ZINC000101268492 359806724 /nfs/dbraw/zinc/80/67/24/359806724.db2.gz OUHKULHHGIJPRS-UHFFFAOYSA-N 0 0 262.265 1.522 50 10 CDCARN CNC(=S)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000016310354 370101330 /nfs/dbraw/zinc/10/13/30/370101330.db2.gz BWXSCOZZJZEYJB-LBPRGKRZSA-N 0 0 280.393 1.878 50 10 CDCARN Cc1nc(CC(=O)c2ccc(O)c(O)c2O)cs1 ZINC000004026100 372872189 /nfs/dbraw/zinc/87/21/89/372872189.db2.gz UFTIWWLDXALQEX-UHFFFAOYSA-N 0 0 265.290 1.994 50 10 biogenic CDCARN CC[C@@H](C(=O)[O-])[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000037374341 393267447 /nfs/dbraw/zinc/26/74/47/393267447.db2.gz HKNTUNDUXJEJFU-AWEZNQCLSA-N 0 0 278.352 1.680 50 10 CDCARN O=C1/C(=C/c2cccs2)SC(=S)N1CO ZINC000005174018 170073771 /nfs/dbraw/zinc/07/37/71/170073771.db2.gz GHSQLQXQKVSCKH-DAXSKMNVSA-N 0 0 257.361 1.899 50 10 CDCARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 ZINC000005247329 170078694 /nfs/dbraw/zinc/07/86/94/170078694.db2.gz NRFQSNVXGLRAES-GFCCVEGCSA-N 0 0 292.291 1.289 50 10 CDCARN Cc1n[nH]c(C)c1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000021920546 171337137 /nfs/dbraw/zinc/33/71/37/171337137.db2.gz ROKHHNRZFFYPKU-UHFFFAOYSA-N 0 0 286.379 1.951 50 10 CDCARN CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000005719677 277005419 /nfs/dbraw/zinc/00/54/19/277005419.db2.gz JAEFLVKCBWNJSP-UXBLZVDNSA-N 0 0 285.328 1.424 50 10 CDCARN C[C@H](C=C1C(=O)NC(=S)NC1=O)c1ccccc1 ZINC000001045473 278161378 /nfs/dbraw/zinc/16/13/78/278161378.db2.gz ZTQUOQKXTWGKJX-MRVPVSSYSA-N 0 0 260.318 1.247 50 10 CDCARN CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000000342779 278409226 /nfs/dbraw/zinc/40/92/26/278409226.db2.gz FCDZHNDUCXHXLS-UHFFFAOYSA-N 0 0 277.232 1.814 50 10 CDCARN CCCN(Cc1ccccc1O)S(=O)(=O)N(C)CC ZINC000096483468 528146867 /nfs/dbraw/zinc/14/68/67/528146867.db2.gz FEEHQOREOYDJLS-UHFFFAOYSA-N 0 0 286.397 1.801 50 10 CDCARN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1CCO ZINC000080350207 362187422 /nfs/dbraw/zinc/18/74/22/362187422.db2.gz HPTLRQTTYLWHPP-JXMROGBWSA-N 0 0 281.358 1.586 50 10 CDCARN O=C(CN1CCCCCCC1=O)NCc1ccccc1O ZINC000084504811 362263753 /nfs/dbraw/zinc/26/37/53/362263753.db2.gz OFEGSPPFFPVSBC-UHFFFAOYSA-N 0 0 290.363 1.801 50 10 CDCARN Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1ccc(O)cc1 ZINC000013800852 356358862 /nfs/dbraw/zinc/35/88/62/356358862.db2.gz MRUQKFUETQQGDX-ZSOIEALJSA-N 0 0 297.314 1.980 50 10 CDCARN O=C1NN=C(C(F)(F)F)C1=CNCc1cccs1 ZINC000100408827 358829570 /nfs/dbraw/zinc/82/95/70/358829570.db2.gz HQXLJAWYOTXPSX-FNORWQNLSA-N 0 0 275.255 1.770 50 10 CDCARN O=CN1CCN(Cc2cc(-c3cncnc3)ccc2O)CC1 ZINC000019839771 374806230 /nfs/dbraw/zinc/80/62/30/374806230.db2.gz WARIZSNNCLHCIK-UHFFFAOYSA-N 0 0 298.346 1.123 50 10 CDCARN O=C1NN=C(c2ccccc2)C1=CNCc1ccccn1 ZINC000100438572 390449513 /nfs/dbraw/zinc/44/95/13/390449513.db2.gz AFRZSXIPOQZBKH-SDNWHVSQSA-N 0 0 278.315 1.589 50 10 CDCARN CCOc1cc(/C=C2\SC(=S)N(N)C2=O)ccc1O ZINC000015015646 170653847 /nfs/dbraw/zinc/65/38/47/170653847.db2.gz CYPPFHLPTXVBAT-POHAHGRESA-N 0 0 296.373 1.866 50 10 CDCARN CCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000005050976 276202682 /nfs/dbraw/zinc/20/26/82/276202682.db2.gz QJEWQWSZROPLIK-UHFFFAOYSA-N 0 0 293.323 1.662 50 10 CDCARN COc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1 ZINC000013680667 277399199 /nfs/dbraw/zinc/39/91/99/277399199.db2.gz OMBVNFXWGGZJGQ-TWGQIWQCSA-N 0 0 266.347 1.770 50 10 CDCARN Cc1nn2c(cn[nH]c2=O)c1-c1ccnc2c1ccn2C ZINC000077323423 293804902 /nfs/dbraw/zinc/80/49/02/293804902.db2.gz QMJGSYUEBDXZHU-UHFFFAOYSA-N 0 0 280.291 1.692 50 10 CDCARN O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 ZINC000004098644 304720715 /nfs/dbraw/zinc/72/07/15/304720715.db2.gz YDQWDHRMZQUTBA-UHFFFAOYSA-N 0 0 270.240 1.366 50 10 endogenous,in-man CDCARN COC(=O)[C@](O)(c1ccc(O)c(O)c1)C(F)(F)F ZINC000002601320 355977167 /nfs/dbraw/zinc/97/71/67/355977167.db2.gz JBVCWKLMTFWKSP-SECBINFHSA-N 0 0 266.171 1.021 50 10 CDCARN Oc1ccc(-c2nnn(Cc3ccccc3)n2)cc1O ZINC000020120415 356526384 /nfs/dbraw/zinc/52/63/84/356526384.db2.gz OWFXQLMFKARFSP-UHFFFAOYSA-N 0 0 268.276 1.800 50 10 CDCARN O=C1CSC(=S)N1C[C@H](O)c1ccccc1 ZINC000026423516 356692470 /nfs/dbraw/zinc/69/24/70/356692470.db2.gz OQUMNYCRCHKAEQ-VIFPVBQESA-N 0 0 253.348 1.580 50 10 CDCARN COc1ccc(N(CCC(N)=O)Cc2nc(C)no2)cc1 ZINC000027884061 356714983 /nfs/dbraw/zinc/71/49/83/356714983.db2.gz GCFXAWVMHOPHIZ-UHFFFAOYSA-N 0 0 290.323 1.269 50 10 CDCARN CCOC(=O)[C@H](C)N1CCN(c2ccc(OC)cc2)CC1 ZINC000059212134 357423843 /nfs/dbraw/zinc/42/38/43/357423843.db2.gz KLYVJEAULZZAEB-ZDUSSCGKSA-N 0 0 292.379 1.769 50 10 CDCARN CC1(C)OC(=O)C(=CNc2ccnc(Cl)c2)C(=O)O1 ZINC000100491363 358831179 /nfs/dbraw/zinc/83/11/79/358831179.db2.gz HPQAIINVWNBJEQ-UHFFFAOYSA-N 0 0 282.683 1.867 50 10 CDCARN O=C1c2ccccc2C(=O)C1(O)N1CCc2ccccc2C1 ZINC000226762207 360740560 /nfs/dbraw/zinc/74/05/60/360740560.db2.gz ABQGTQRHYHUZGN-UHFFFAOYSA-N 0 0 293.322 1.813 50 10 CDCARN Cc1nn(C)c(Cl)c1C=C1SC(=S)NC1=O ZINC000004108755 375504835 /nfs/dbraw/zinc/50/48/35/375504835.db2.gz OOALEHURGJXLRX-UTCJRWHESA-N 0 0 273.770 1.871 50 10 CDCARN COCCNC(=O)NCc1ccc(N(C)C)cc1C ZINC000096407029 256769090 /nfs/dbraw/zinc/76/90/90/256769090.db2.gz QPZTZCNYWYDNQI-UHFFFAOYSA-N 0 0 265.357 1.507 50 10 CDCARN O=C1c2ccccc2C(=O)[C@H]2[C@H]1N=C1C=CC=CN12 ZINC000101094224 391510040 /nfs/dbraw/zinc/51/00/40/391510040.db2.gz WKRCIVKTQXZQHI-CHWSQXEVSA-N 0 0 250.257 1.600 50 10 CDCARN C[C@H]1CCCN(c2ccc(CNS(C)(=O)=O)cc2)C1 ZINC000071385080 134966425 /nfs/dbraw/zinc/96/64/25/134966425.db2.gz LOIUUUURYPONNJ-LBPRGKRZSA-N 0 0 282.409 1.972 50 10 CDCARN CCOC(=O)c1sc(C(=O)OCC)c(O)c1[O-] ZINC000000404092 355910126 /nfs/dbraw/zinc/91/01/26/355910126.db2.gz YOKOBAHUBJPMGP-UHFFFAOYSA-N 0 0 260.267 1.513 50 10 CDCARN O=C1c2ccccc2C(=O)[C@@H]2[C@H]1N=C1C=CC=CN12 ZINC000101094217 374380779 /nfs/dbraw/zinc/38/07/79/374380779.db2.gz WKRCIVKTQXZQHI-OLZOCXBDSA-N 0 0 250.257 1.600 50 10 CDCARN CC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000003351336 375658830 /nfs/dbraw/zinc/65/88/30/375658830.db2.gz ALIDEMCFMFKNES-UHFFFAOYSA-N 0 0 299.374 1.960 50 10 CDCARN O=C1c2nc3n(c2C(=O)c2ccccc21)CCCC3 ZINC000000439855 296441390 /nfs/dbraw/zinc/44/13/90/296441390.db2.gz UNMVGXRRDKKHRY-UHFFFAOYSA-N 0 0 252.273 1.995 50 10 CDCARN CCOc1ccc(N(C)CCN2CCOC2=O)cc1 ZINC000096417909 390513191 /nfs/dbraw/zinc/51/31/91/390513191.db2.gz RDNZKSHTVLVTIZ-UHFFFAOYSA-N 0 0 264.325 1.974 50 10 CDCARN CN1C(=O)C(=CNc2ccc(F)cc2F)C(=O)N(C)C1=O ZINC000004364617 169961889 /nfs/dbraw/zinc/96/18/89/169961889.db2.gz RIFSOCSSUJUBDR-UHFFFAOYSA-N 0 0 295.245 1.311 50 10 CDCARN Cc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 ZINC000034926812 171894684 /nfs/dbraw/zinc/89/46/84/171894684.db2.gz BEFIQDPCFLYTRL-SECBINFHSA-N 0 0 280.374 1.840 50 10 CDCARN COC(=O)c1ccc2c(c1)C(=O)c1nsnc1C2=O ZINC000034149084 328752496 /nfs/dbraw/zinc/75/24/96/328752496.db2.gz RVNYPDYTDXAZSR-UHFFFAOYSA-N 0 0 274.257 1.100 50 10 CDCARN NN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000002873967 355985421 /nfs/dbraw/zinc/98/54/21/355985421.db2.gz PTWGXZPFFISESC-YWEYNIOJSA-N 0 0 268.319 1.173 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000000120606 359118683 /nfs/dbraw/zinc/11/86/83/359118683.db2.gz DKCVHWIXWPNOTM-LCYFTJDESA-N 0 0 286.331 1.713 50 10 CDCARN CCS(=O)(=O)N1CCOc2ccc(N(C)C)cc2C1 ZINC000409420065 360229285 /nfs/dbraw/zinc/22/92/85/360229285.db2.gz KMUOBFZOFASEKM-UHFFFAOYSA-N 0 0 284.381 1.297 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)cc1 ZINC000000040209 280281617 /nfs/dbraw/zinc/28/16/17/280281617.db2.gz ZKRCZPXGHCOOLG-UHFFFAOYSA-N 0 0 266.709 1.254 50 10 CDCARN C[NH+](C)Cc1cc2c3c(c(=O)oc2c(O)c1[O-])CCC3 ZINC000004060846 289223217 /nfs/dbraw/zinc/22/32/17/289223217.db2.gz MQVCTHIVDZNWKO-UHFFFAOYSA-N 0 0 275.304 1.755 50 10 biogenic CDCARN CCN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)NC1=S ZINC000000459390 777807602 /nfs/dbraw/zinc/80/76/02/777807602.db2.gz OKESCTFGBZBTPR-JXMROGBWSA-N 0 0 276.317 1.039 50 10 CDCARN CN1CCO[C@@H]2C[N@H+](Cc3cc4c(cc3O)CCC4)C[C@@H]21 ZINC000128793757 187390847 /nfs/dbraw/zinc/39/08/47/187390847.db2.gz YRYGUUHDNRCLRL-DOTOQJQBSA-N 0 0 288.391 1.396 50 10 CDCARN CN1CCS/C1=C/C=C1\SC(=S)N(C)C1=O ZINC000004013573 366146158 /nfs/dbraw/zinc/14/61/58/366146158.db2.gz YRAITSLXYUIERB-KYPMKJFLSA-N 0 0 272.420 1.880 50 10 CDCARN COc1ccc(N2CC[NH+](CCCC(=O)[O-])CC2)cc1 ZINC000020433381 358428190 /nfs/dbraw/zinc/42/81/90/358428190.db2.gz KPVWMESTLPOHON-UHFFFAOYSA-N 0 0 278.352 1.682 50 10 CDCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1 ZINC000000112795 358823395 /nfs/dbraw/zinc/82/33/95/358823395.db2.gz SKCRBPPDXNWYCR-XFXZXTDPSA-N 0 0 257.289 1.989 50 10 CDCARN Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O ZINC000003873983 390150036 /nfs/dbraw/zinc/15/00/36/390150036.db2.gz QUXBARPXUAPKDG-UHFFFAOYSA-N 0 0 255.229 1.455 50 10 CDCARN CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]12 ZINC000100226958 277093475 /nfs/dbraw/zinc/09/34/75/277093475.db2.gz BPPAROUEECPSAP-SUHUHFCYSA-N 0 0 286.283 1.895 50 10 biogenic CDCARN COc1ccc(N2CCN(c3nccc(=O)[nH]3)CC2)cc1 ZINC000643935034 936746612 /nfs/dbraw/zinc/74/66/12/936746612.db2.gz SQYKBXZABVSFAS-UHFFFAOYSA-N 0 0 286.335 1.517 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1O ZINC000000083822 355885336 /nfs/dbraw/zinc/88/53/36/355885336.db2.gz PYMZXMIPXYOMGP-FMIVXFBMSA-N 0 0 290.344 1.695 50 10 CDCARN O=C(NCCO)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001811676 355952890 /nfs/dbraw/zinc/95/28/90/355952890.db2.gz VGEGKUIHHIMRCA-UHFFFAOYSA-N 0 0 297.310 1.474 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1cccc(Cl)c1 ZINC000001580989 390139220 /nfs/dbraw/zinc/13/92/20/390139220.db2.gz PPTGERMIRMZXFG-UHFFFAOYSA-N 0 0 266.709 1.254 50 10 CDCARN NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000004176966 391938678 /nfs/dbraw/zinc/93/86/78/391938678.db2.gz ZSOIXIUQXWDIOR-UHFFFAOYSA-N 0 0 296.238 1.469 50 10 CDCARN COC[C@H](C)NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000101242648 397782061 /nfs/dbraw/zinc/78/20/61/397782061.db2.gz ZDLXFOGWIQPSPJ-ZDUSSCGKSA-N 0 0 289.379 1.897 50 10 CDCARN CN(C)c1ccc(/C=C\C(=O)N2CCOCC2)cc1 ZINC000103274648 397896396 /nfs/dbraw/zinc/89/63/96/397896396.db2.gz GXDZOMGXRUQXNH-YVMONPNESA-N 0 0 260.337 1.625 50 10 CDCARN O=C1/C(=C\N2CCOCC2)SC(=S)N1C1CCCC1 ZINC000009547550 280247109 /nfs/dbraw/zinc/24/71/09/280247109.db2.gz SKTPUHWEARZTIT-PKNBQFBNSA-N 0 0 298.433 1.963 50 10 CDCARN CCCN1C(=O)C(=CNc2nccs2)C(=O)NC1=S ZINC000103226850 931292607 /nfs/dbraw/zinc/29/26/07/931292607.db2.gz FWTDDNRVHQSFBV-VOTSOKGWSA-N 0 0 296.377 1.092 50 10 CDCARN C[N@@H+]1CCC/C1=C/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000004170989 356020669 /nfs/dbraw/zinc/02/06/69/356020669.db2.gz XRPBPDKTWVNSMF-XEQVNJCQSA-N 0 0 298.389 1.425 50 10 CDCARN CN(C)c1ccc(CNC(=O)NC2CCC(O)CC2)cc1 ZINC000032815006 359245183 /nfs/dbraw/zinc/24/51/83/359245183.db2.gz TUZQWVHBLONDDL-UHFFFAOYSA-N 0 0 291.395 1.855 50 10 CDCARN CN(C)c1ccc([C@@H]2NS(=O)(=O)N=C3CCCN32)cc1 ZINC000094992710 374855893 /nfs/dbraw/zinc/85/58/93/374855893.db2.gz XJYPOARJRGKSIR-CYBMUJFWSA-N 0 0 294.380 1.094 50 10 CDCARN Nc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1 ZINC000000167826 169561551 /nfs/dbraw/zinc/56/15/51/169561551.db2.gz LQXUAYGZHHVIIL-UHFFFAOYSA-N 0 0 269.304 1.637 50 10 CDCARN O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21 ZINC000003874832 285015974 /nfs/dbraw/zinc/01/59/74/285015974.db2.gz VBHKTXLEJZIDJF-UHFFFAOYSA-N 0 0 272.212 1.284 50 10 biogenic,in-vivo CDCARN CC(=O)NN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000001746288 169753811 /nfs/dbraw/zinc/75/38/11/169753811.db2.gz CUKJBSDTFNPKSE-TWGQIWQCSA-N 0 0 279.346 1.334 50 10 CDCARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O ZINC000005795887 170141001 /nfs/dbraw/zinc/14/10/01/170141001.db2.gz XVQLAIHJGSGKQJ-GFCCVEGCSA-N 0 0 276.292 1.583 50 10 CDCARN CCOC[C@H]1CCN(C(=O)C2=CC(=O)CS2)C1 ZINC000408513054 261068708 /nfs/dbraw/zinc/06/87/08/261068708.db2.gz UPMNVUMBTYQHKS-VIFPVBQESA-N 0 0 255.339 1.952 50 10 CDCARN O=C1CSC(=S)N1c1ccc2c(c1)OCO2 ZINC000001416586 304643281 /nfs/dbraw/zinc/64/32/81/304643281.db2.gz NPKGUSKYXPLJOO-UHFFFAOYSA-N 0 0 253.304 1.780 50 10 CDCARN C[C@]1(CI)[C@H]2CC[C@]1(C)C(=O)C2=O ZINC000002434405 344854663 /nfs/dbraw/zinc/85/46/63/344854663.db2.gz ZPBSWQHYGYNOFZ-QUNWWBBNSA-N 0 0 292.116 1.996 50 10 CDCARN O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O ZINC000001689528 363033167 /nfs/dbraw/zinc/03/31/67/363033167.db2.gz FNUPUYFWZXZMIE-CABCVRRESA-N 0 0 288.255 1.481 50 10 biogenic,in-vitro CDCARN COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O ZINC000000364135 355906238 /nfs/dbraw/zinc/90/62/38/355906238.db2.gz SRTXUWOWNMZWAK-NSHDSACASA-N 0 0 262.265 1.193 50 10 CDCARN Cc1cc(/C=C2\NC(=S)N(C3CC3)C2=O)c(C)n1C ZINC000015011346 356404073 /nfs/dbraw/zinc/40/40/73/356404073.db2.gz NVKRFCASRVUONC-GHXNOFRVSA-N 0 0 275.377 1.862 50 10 CDCARN CC12CN3CC(C)(CN(C1)C3c1ccccc1O)C2O ZINC000019323066 356481123 /nfs/dbraw/zinc/48/11/23/356481123.db2.gz 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CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)cc1 ZINC000000457370 355912668 /nfs/dbraw/zinc/91/26/68/355912668.db2.gz RUTXKZKEHVCGMP-UHFFFAOYSA-N 0 0 292.382 1.210 50 10 CDCARN CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000004547551 356036330 /nfs/dbraw/zinc/03/63/30/356036330.db2.gz LQYQJXAQYQKCOB-DHZHZOJOSA-N 0 0 290.344 1.342 50 10 CDCARN Cc1cc(/C=C2\NC(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000013655972 356351705 /nfs/dbraw/zinc/35/17/05/356351705.db2.gz ZDCUOFZHNVJESK-QPEQYQDCSA-N 0 0 298.371 1.834 50 10 CDCARN O=C1/C(=C/c2cccc(O)c2)SC(=S)N1CCO ZINC000016904847 356448571 /nfs/dbraw/zinc/44/85/71/356448571.db2.gz NUHCHNBYSLPBPM-YFHOEESVSA-N 0 0 281.358 1.586 50 10 CDCARN CC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2O ZINC000019323051 374717967 /nfs/dbraw/zinc/71/79/67/374717967.db2.gz JIPOSNULJFEEAD-UHFFFAOYSA-N 0 0 290.363 1.115 50 10 biogenic CDCARN COc1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1 ZINC000000052632 169518713 /nfs/dbraw/zinc/51/87/13/169518713.db2.gz WCDDAOGXZOYRNI-UHFFFAOYSA-N 0 0 268.268 1.962 50 10 CDCARN CN1C(=O)C(=CC=Cc2ccco2)C(=O)NC1=S ZINC000008742430 276871786 /nfs/dbraw/zinc/87/17/86/276871786.db2.gz HXHULZQVWUJWIV-RXXVAJQJSA-N 0 0 262.290 1.504 50 10 CDCARN O=C1NC(=S)N(C2CC2)C(=O)C1=CNN1CCCCC1 ZINC000001265737 280246847 /nfs/dbraw/zinc/24/68/47/280246847.db2.gz NOHXRTVJRHNLRJ-CSKARUKUSA-N 0 0 294.380 1.107 50 10 CDCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc[nH]c1=O ZINC000032914684 326897972 /nfs/dbraw/zinc/89/79/72/326897972.db2.gz NUOWZSSOZPMISU-UHFFFAOYSA-N 0 0 297.358 1.905 50 10 CDCARN COc1cc(N2CCOCC2)ccc1/C=C/[N+](=O)[O-] ZINC000000619443 355920132 /nfs/dbraw/zinc/92/01/32/355920132.db2.gz UTZFWQQEGYYICA-SNAWJCMRSA-N 0 0 264.281 1.779 50 10 CDCARN COc1cc(/C=C2/SC(=S)N(N)C2=O)ccc1O ZINC000001089918 355929252 /nfs/dbraw/zinc/92/92/52/355929252.db2.gz QEURXBUBIHHUFS-WEVVVXLNSA-N 0 0 282.346 1.476 50 10 CDCARN CC1(C)OC(=O)C(=CNC[C@@H](O)c2ccccc2)C(=O)O1 ZINC000100751450 356821924 /nfs/dbraw/zinc/82/19/24/356821924.db2.gz KBCYIWIQVGWTQR-GFCCVEGCSA-N 0 0 291.303 1.030 50 10 CDCARN COCC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000049388966 363955591 /nfs/dbraw/zinc/95/55/91/363955591.db2.gz KQXGSPPLHQLJJG-UHFFFAOYSA-N 0 0 262.353 1.940 50 10 CDCARN O=C1NC(=S)S/C1=C\c1ccccc1-n1cncn1 ZINC000004088968 184530890 /nfs/dbraw/zinc/53/08/90/184530890.db2.gz BTJNBOHSZYEOKJ-YHYXMXQVSA-N 0 0 288.357 1.756 50 10 CDCARN CN(C)c1ccc(CNC(=O)c2ccc3n[nH]nc3c2)cc1 ZINC000009376313 170374378 /nfs/dbraw/zinc/37/43/78/170374378.db2.gz VVWNLCNGTZSGFG-UHFFFAOYSA-N 0 0 295.346 1.954 50 10 CDCARN CC(=O)NN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000004719526 277038208 /nfs/dbraw/zinc/03/82/08/277038208.db2.gz RWDWDRUNVYTQNT-JXMROGBWSA-N 0 0 278.358 1.939 50 10 CDCARN N=C1/C(=C\c2ccc(O)cc2)C(=O)N=C2SC=NN21 ZINC000013943643 279554789 /nfs/dbraw/zinc/55/47/89/279554789.db2.gz YZARDTNSQAXFQW-VGFVEDDPSA-N 0 0 272.289 1.641 50 10 CDCARN Cc1nn(C)cc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000017007595 293776691 /nfs/dbraw/zinc/77/66/91/293776691.db2.gz AKPXDYRDJAZUJN-YRNVUSSQSA-N 0 0 276.365 1.795 50 10 CDCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCN(C)CC1 ZINC000019791716 301068559 /nfs/dbraw/zinc/06/85/59/301068559.db2.gz AYKAGMRLXLGKEI-UHFFFAOYSA-N 0 0 288.347 1.554 50 10 biogenic CDCARN Cc1nn(-c2nc[nH]n2)c(C)c1Cc1ccc(N)cc1 ZINC000096113704 185100872 /nfs/dbraw/zinc/10/08/72/185100872.db2.gz GOXHEFYDGWZNPQ-UHFFFAOYSA-N 0 0 268.324 1.780 50 10 CDCARN O=C1NN=C(C(F)(F)F)C1=CNCc1cccnc1 ZINC000004001839 356014968 /nfs/dbraw/zinc/01/49/68/356014968.db2.gz KGYFHCTYEJMRAT-VURMDHGXSA-N 0 0 270.214 1.103 50 10 CDCARN Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]CCO)c2oc1=O ZINC000013629880 356350790 /nfs/dbraw/zinc/35/07/90/356350790.db2.gz ILDWDIHRTWBRKO-UHFFFAOYSA-N 0 0 297.738 1.851 50 10 CDCARN Cc1cc(O)c(CN2CCN(S(C)(=O)=O)CC2)cc1C ZINC000032855708 356395781 /nfs/dbraw/zinc/39/57/81/356395781.db2.gz HROGZOQEBQMXMD-UHFFFAOYSA-N 0 0 298.408 1.086 50 10 CDCARN CCN1C(=O)/C(=C/N2CCOCC2)SC1=S ZINC000030760482 356753004 /nfs/dbraw/zinc/75/30/04/356753004.db2.gz FAOQYIPMIGOMHW-FPLPWBNLSA-N 0 0 258.368 1.040 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(C)c1 ZINC000014406520 359026897 /nfs/dbraw/zinc/02/68/97/359026897.db2.gz GHGOQACSVRNRMR-WQLSENKSSA-N 0 0 257.289 1.955 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1cccc(O)c1 ZINC000000075065 169527506 /nfs/dbraw/zinc/52/75/06/169527506.db2.gz NNVUGOHPNJXRGL-FMIVXFBMSA-N 0 0 290.344 1.695 50 10 CDCARN CN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S ZINC000001194704 169691449 /nfs/dbraw/zinc/69/14/49/169691449.db2.gz NHQFQNOIDSQZPI-WTKPLQERSA-N 0 0 267.331 1.929 50 10 CDCARN CC1=NN2C(=NC(=O)/C(=C\c3ccco3)C2=N)S1 ZINC000030819142 390277810 /nfs/dbraw/zinc/27/78/10/390277810.db2.gz MHYQOSCGHVQZFL-GPSNRAOPSA-N 0 0 260.278 1.919 50 10 CDCARN Cc1ccc(C)c(C=C2C(=O)NC(=S)NC2=O)c1 ZINC000015015575 292083994 /nfs/dbraw/zinc/08/39/94/292083994.db2.gz ULUNWVAOTGSGLG-UHFFFAOYSA-N 0 0 260.318 1.218 50 10 CDCARN COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000004552408 286227573 /nfs/dbraw/zinc/22/75/73/286227573.db2.gz TUXJTJITXCHUEL-UHFFFAOYSA-N 0 0 268.272 1.635 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1c[nH]nc1-c1ccccc1 ZINC000013081281 356337127 /nfs/dbraw/zinc/33/71/27/356337127.db2.gz ZPICHXQNFZKAAL-UHFFFAOYSA-N 0 0 298.327 1.831 50 10 CDCARN CN(CC(=O)N1CCCC1)Cc1cc2c(cc1O)OCO2 ZINC000032906686 356425240 /nfs/dbraw/zinc/42/52/40/356425240.db2.gz PVORZYQJTVDOFL-UHFFFAOYSA-N 0 0 292.335 1.175 50 10 CDCARN CCN1C(=O)C(=CNc2ccc(C)cc2)C(=O)NC1=S ZINC000016266612 356434897 /nfs/dbraw/zinc/43/48/97/356434897.db2.gz VGHNRDZRCXZDRW-FLIBITNWSA-N 0 0 289.360 1.554 50 10 CDCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccccc1F ZINC000034926848 356824145 /nfs/dbraw/zinc/82/41/45/356824145.db2.gz IJVKIRXIFAPHNU-MRVPVSSYSA-N 0 0 284.337 1.671 50 10 CDCARN COCC[C@@H]1CN(Cc2cccc(OC)c2O)CCO1 ZINC000065393634 357535982 /nfs/dbraw/zinc/53/59/82/357535982.db2.gz ZPUYPLACPMBUHY-CYBMUJFWSA-N 0 0 281.352 1.638 50 10 CDCARN COc1ccccc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000100218749 358822838 /nfs/dbraw/zinc/82/28/38/358822838.db2.gz SMKJLXICQFHECP-UHFFFAOYSA-N 0 0 277.276 1.827 50 10 CDCARN O=C1NC(=S)S/C1=C/c1ccc2c(c1)OCCO2 ZINC000003570211 296359810 /nfs/dbraw/zinc/35/98/10/296359810.db2.gz AATZDBMUMAGGIE-UXBLZVDNSA-N 0 0 279.342 1.947 50 10 CDCARN Cc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002990167 393223184 /nfs/dbraw/zinc/22/31/84/393223184.db2.gz WUXHTMYBCAORAK-UHFFFAOYSA-N 0 0 258.277 1.429 50 10 CDCARN Nc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O ZINC000034214070 393366154 /nfs/dbraw/zinc/36/61/54/393366154.db2.gz RNAVBZRQFCASHH-UHFFFAOYSA-N 0 0 255.229 1.455 50 10 CDCARN Oc1ccc([C@@H]2N(n3cnnc3)C2(Cl)Cl)c(O)c1 ZINC000005396353 170094730 /nfs/dbraw/zinc/09/47/30/170094730.db2.gz CGOUOGSDZMTHSO-XUOZKRPMSA-N 0 0 287.106 1.514 50 10 CDCARN Cc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1 ZINC000000341290 278799578 /nfs/dbraw/zinc/79/95/78/278799578.db2.gz HVIWLZSHGXNPPQ-UHFFFAOYSA-N 0 0 264.306 1.187 50 10 CDCARN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O ZINC000004108577 280466655 /nfs/dbraw/zinc/46/66/55/280466655.db2.gz OYGMDQGTCLFVHK-UHFFFAOYSA-N 0 0 274.276 1.134 50 10 CDCARN Nc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1 ZINC000000034251 355880575 /nfs/dbraw/zinc/88/05/75/355880575.db2.gz BBZPCXBBRMGHOQ-UHFFFAOYSA-N 0 0 294.314 1.749 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccco1 ZINC000000088681 355885455 /nfs/dbraw/zinc/88/54/55/355885455.db2.gz VVWQIOMMRSWLGV-CSKARUKUSA-N 0 0 264.306 1.582 50 10 CDCARN CN(C)c1ccc(CNC(=O)c2ccc(=O)[nH]n2)cc1 ZINC000032741125 356356843 /nfs/dbraw/zinc/35/68/43/356356843.db2.gz MMRPBRZTLVQASP-UHFFFAOYSA-N 0 0 272.308 1.178 50 10 CDCARN CCN(CC)c1ccc(CN2CCN(C=O)CC2)cc1 ZINC000019632763 356494129 /nfs/dbraw/zinc/49/41/29/356494129.db2.gz VGDXKFFNGRUZBY-UHFFFAOYSA-N 0 0 275.396 1.807 50 10 CDCARN COc1cccc(NC(=O)C[C@H]2SC(=S)NC2=O)c1 ZINC000034926842 356824727 /nfs/dbraw/zinc/82/47/27/356824727.db2.gz LWDDVZXMHZYMRC-SECBINFHSA-N 0 0 296.373 1.540 50 10 CDCARN C/C=C/C=C\C(=O)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000097073400 134512838 /nfs/dbraw/zinc/51/28/38/134512838.db2.gz KPLQMCHFWRXABN-IAROGAJJSA-N 0 0 299.374 1.371 50 10 CDCARN CN(C)c1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O ZINC000035323601 276799537 /nfs/dbraw/zinc/79/95/37/276799537.db2.gz SMZCSBUDRQIHEL-UHFFFAOYSA-N 0 0 282.299 1.816 50 10 CDCARN CC(=O)N1CCC2(CC1)CC(=O)c1ccc(O)c(O)c1O2 ZINC000008764876 277984281 /nfs/dbraw/zinc/98/42/81/277984281.db2.gz WLESNYPRLIPKCB-UHFFFAOYSA-N 0 0 291.303 1.444 50 10 biogenic CDCARN CC1=NN(c2ccccc2)C(=O)/C1=C\NN1CCOCC1 ZINC000012561998 278511382 /nfs/dbraw/zinc/51/13/82/278511382.db2.gz FJCSAINHZKLVAA-KAMYIIQDSA-N 0 0 286.335 1.130 50 10 CDCARN Nc1ccc2c(c1)C(=O)c1c(O)c(O)ccc1C2=O ZINC000068677292 279700193 /nfs/dbraw/zinc/70/01/93/279700193.db2.gz OYENGYUTGKDTRP-UHFFFAOYSA-N 0 0 255.229 1.455 50 10 CDCARN CCc1nccn1CCCNC(=O)Cc1ccc(N)cc1 ZINC000670454615 483029034 /nfs/dbraw/zinc/02/90/34/483029034.db2.gz GKRLGTTXUKJEHY-UHFFFAOYSA-N 0 0 286.379 1.777 50 10 CDCARN CCN1C(=O)/C(=C\c2ccc(C)o2)C(=O)NC1=S ZINC000004567895 356412811 /nfs/dbraw/zinc/41/28/11/356412811.db2.gz WCBJYVLSZSZVHO-TWGQIWQCSA-N 0 0 264.306 1.235 50 10 CDCARN Cc1ccc(C(=O)N[C@@H](C)c2cnn(C)c2)c(O)c1O ZINC000097059420 375143200 /nfs/dbraw/zinc/14/32/00/375143200.db2.gz YMZJEHHJOASXRO-VIFPVBQESA-N 0 0 275.308 1.631 50 10 CDCARN Cc1cccc(C2(O)C(=O)c3ccccc3C2=O)c1O ZINC000000101729 390133969 /nfs/dbraw/zinc/13/39/69/390133969.db2.gz QFTNLJHWQCUPEX-UHFFFAOYSA-N 0 0 268.268 1.967 50 10 CDCARN COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1O ZINC000006024845 170169006 /nfs/dbraw/zinc/16/90/06/170169006.db2.gz LVXHHFQWRVNTRZ-UHFFFAOYSA-N 0 0 278.289 1.155 50 10 CDCARN Cc1nc2ccccc2n1C=C1C(=O)NC(=S)NC1=O ZINC000095470918 279128838 /nfs/dbraw/zinc/12/88/38/279128838.db2.gz MTGREFFSCBGYDC-UHFFFAOYSA-N 0 0 286.316 1.557 50 10 CDCARN Cc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000003543663 281213672 /nfs/dbraw/zinc/21/36/72/281213672.db2.gz KETVTKYQYUAMOA-UHFFFAOYSA-N 0 0 258.277 1.429 50 10 CDCARN CC[NH+]1CCN(Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000019633940 772959979 /nfs/dbraw/zinc/95/99/79/772959979.db2.gz YOQCWZKWCQRGRG-UHFFFAOYSA-N 0 0 265.313 1.438 50 10 CDCARN CCN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000000361610 355906188 /nfs/dbraw/zinc/90/61/88/355906188.db2.gz XSWJIZXGPBYGMG-FMIVXFBMSA-N 0 0 259.309 1.665 50 10 CDCARN CC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O ZINC000019312728 356481269 /nfs/dbraw/zinc/48/12/69/356481269.db2.gz HGQUGOCBFPIKHE-UHFFFAOYSA-N 0 0 288.347 1.323 50 10 biogenic CDCARN CC(NCCCO)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422734 358829922 /nfs/dbraw/zinc/82/99/22/358829922.db2.gz URKBLCCKNQDIHU-UVTDQMKNSA-N 0 0 291.326 1.794 50 10 CDCARN COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(O)c(O)c1 ZINC000000284073 359430479 /nfs/dbraw/zinc/43/04/79/359430479.db2.gz GMMOPAXUOVDKQZ-GFCCVEGCSA-N 0 0 292.291 1.241 50 10 CDCARN O=C1NC(=S)S/C1=C\c1ccc(O)c(O)c1 ZINC000012428435 367663544 /nfs/dbraw/zinc/66/35/44/367663544.db2.gz WVCFNVNKWVWZFT-YWEYNIOJSA-N 0 0 253.304 1.587 50 10 CDCARN Cc1ccc(C(=O)N(C)CCN2CCCC2=O)c(O)c1O ZINC000095409305 374911593 /nfs/dbraw/zinc/91/15/93/374911593.db2.gz KPSOFWVDOYJQJZ-UHFFFAOYSA-N 0 0 292.335 1.101 50 10 CDCARN O=C1NC(=O)[C@](c2ccccc2)(c2ccccc2O)N1 ZINC000006116339 170177013 /nfs/dbraw/zinc/17/70/13/170177013.db2.gz YWVMOOVYOCAYQZ-HNNXBMFYSA-N 0 0 268.272 1.475 50 10 CDCARN CN1C(=O)C(=Cc2ccc(F)c(F)c2)C(=O)N(C)C1=O ZINC000014161673 277006057 /nfs/dbraw/zinc/00/60/57/277006057.db2.gz LGUHLRJBMPHUKG-UHFFFAOYSA-N 0 0 280.230 1.399 50 10 CDCARN CN1c2ccccc2C(=C2SC(=S)NC2=O)C1=O ZINC000002300170 277216911 /nfs/dbraw/zinc/21/69/11/277216911.db2.gz XPHFDNNTJJRKTK-CMDGGOBGSA-N 0 0 276.342 1.522 50 10 CDCARN CCOC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C ZINC000100249853 279660378 /nfs/dbraw/zinc/66/03/78/279660378.db2.gz IIBCQXTUIUEXHN-BENRWUELSA-N 0 0 259.309 1.829 50 10 CDCARN CON1c2ccccc2C(=C2SC(=S)NC2=O)C1=O ZINC000016901408 775516493 /nfs/dbraw/zinc/51/64/93/775516493.db2.gz OZUUFSYSHUGAJZ-HJWRWDBZSA-N 0 0 292.341 1.454 50 10 CDCARN O=C(NCc1cccc(O)c1O)[C@@H]1CCCS1 ZINC000952991649 777470906 /nfs/dbraw/zinc/47/09/06/777470906.db2.gz CPGHKJYPXWWPQQ-JTQLQIEISA-N 0 0 253.323 1.610 50 10 CDCARN C[C@@H]1CN(Cc2cc3c(cc2O)OCO3)C[C@H](C)O1 ZINC000016075212 357473344 /nfs/dbraw/zinc/47/33/44/357473344.db2.gz WXYMKOPOTIFOEV-AOOOYVTPSA-N 0 0 265.309 1.730 50 10 CDCARN CCc1nnc(N=CC2C(=O)OC(C)(C)OC2=O)s1 ZINC000100433081 390225518 /nfs/dbraw/zinc/22/55/18/390225518.db2.gz KFHPLOMALRLIBE-UHFFFAOYSA-N 0 0 283.309 1.232 50 10 CDCARN CN1CCN(C2=NC(=O)/C(=C/c3cccnc3)S2)CC1 ZINC000025180965 391410246 /nfs/dbraw/zinc/41/02/46/391410246.db2.gz MTHYJPFAQGZWSL-XFXZXTDPSA-N 0 0 288.376 1.299 50 10 CDCARN CN1C(=O)C(=Cc2cccc(Cl)c2)C(=O)N(C)C1=O ZINC000005510018 277006144 /nfs/dbraw/zinc/00/61/44/277006144.db2.gz SFJUCLTWLJFHCK-UHFFFAOYSA-N 0 0 278.695 1.774 50 10 CDCARN CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000021932658 278118692 /nfs/dbraw/zinc/11/86/92/278118692.db2.gz HVTYZVKQMWOBPC-INIZCTEOSA-N 0 0 291.395 1.262 50 10 CDCARN Cc1[nH]nc2c1[C@H](c1ccc(O)c(O)c1)SCC(=O)N2 ZINC000067613635 281780865 /nfs/dbraw/zinc/78/08/65/281780865.db2.gz XJOKDYYZHIJEBD-LBPRGKRZSA-N 0 0 291.332 1.904 50 10 CDCARN O=C1NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1 ZINC000001012957 136393353 /nfs/dbraw/zinc/39/33/53/136393353.db2.gz NFHZXNKKWAOGQR-XFXZXTDPSA-N 0 0 290.344 1.847 50 10 CDCARN CCc1nnc(SCC(=O)c2ccc(O)c(O)c2)[nH]1 ZINC000000285712 355901530 /nfs/dbraw/zinc/90/15/30/355901530.db2.gz KBWTYCORKFRCIH-UHFFFAOYSA-N 0 0 279.321 1.753 50 10 CDCARN CCNC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1 ZINC000034684263 355982488 /nfs/dbraw/zinc/98/24/88/355982488.db2.gz HEUAXGZKFKQEAR-CYBMUJFWSA-N 0 0 291.395 1.342 50 10 CDCARN Cc1ccccc1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926808 356822978 /nfs/dbraw/zinc/82/29/78/356822978.db2.gz LSQBUMHWYBWJHG-SECBINFHSA-N 0 0 280.374 1.840 50 10 CDCARN COCOc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000065734041 374282406 /nfs/dbraw/zinc/28/24/06/374282406.db2.gz JGTPWPCAOYUPAB-UHFFFAOYSA-N 0 0 264.325 1.338 50 10 in-vitro CDCARN COC(=O)/C=C\c1ccc(N2CC[C@H](O)C2)c([N+](=O)[O-])c1 ZINC000097299829 375158040 /nfs/dbraw/zinc/15/80/40/375158040.db2.gz FTYJZSBTCVBNTK-MZBZXASESA-N 0 0 292.291 1.352 50 10 CDCARN CNC(=O)c1[nH]cnc1N=Nc1c(C)nn(C)c1C ZINC000006160725 170179648 /nfs/dbraw/zinc/17/96/48/170179648.db2.gz DTQRJWMFQVLBKX-FOCLMDBBSA-N 0 0 261.289 1.535 50 10 CDCARN CN1C(=O)C(=CNc2ccccc2Cl)C(=O)N(C)C1=O ZINC000006494353 170206376 /nfs/dbraw/zinc/20/63/76/170206376.db2.gz NKFDONSJNHZFCK-UHFFFAOYSA-N 0 0 293.710 1.686 50 10 CDCARN Cc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)o1 ZINC000000088686 355885153 /nfs/dbraw/zinc/88/51/53/355885153.db2.gz BQKWLLZKFQCERR-DHZHZOJOSA-N 0 0 278.333 1.891 50 10 CDCARN CN1N=C(C(F)(F)F)C(=CNCc2cccnc2)C1=O ZINC000100271397 356098443 /nfs/dbraw/zinc/09/84/43/356098443.db2.gz KRDGTALNVBOOQC-CLFYSBASSA-N 0 0 284.241 1.445 50 10 CDCARN CCN(CC)S(=O)(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000032876605 356405455 /nfs/dbraw/zinc/40/54/55/356405455.db2.gz KLSCPIUXFDJZIN-UHFFFAOYSA-N 0 0 299.440 1.771 50 10 CDCARN COc1ccc(/C=C2/SC(=S)N(CCO)C2=O)cc1 ZINC000002361529 374134858 /nfs/dbraw/zinc/13/48/58/374134858.db2.gz BONSUFCCNRVDID-DHZHZOJOSA-N 0 0 295.385 1.889 50 10 CDCARN Cc1cc(CNC(=O)[C@@]2(O)CCSC2)ccc1N(C)C ZINC000095451742 374952173 /nfs/dbraw/zinc/95/21/73/374952173.db2.gz FJRZJJLJYNPYPJ-OAHLLOKOSA-N 0 0 294.420 1.545 50 10 CDCARN COc1ccc(N2CCOCC2)c2sc(N)nc21 ZINC000085223516 286325468 /nfs/dbraw/zinc/32/54/68/286325468.db2.gz DOIKFFGWUPLXGA-UHFFFAOYSA-N 0 0 265.338 1.724 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C\c2cccs2)S1 ZINC000005789476 170140518 /nfs/dbraw/zinc/14/05/18/170140518.db2.gz XQJZDMVXAKPHEY-VMPITWQZSA-N 0 0 252.320 1.855 50 10 CDCARN CCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002826248 276499472 /nfs/dbraw/zinc/49/94/72/276499472.db2.gz ADEHIEQGKBSQOQ-UHFFFAOYSA-N 0 0 288.303 1.519 50 10 CDCARN CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000002826168 276872576 /nfs/dbraw/zinc/87/25/76/276872576.db2.gz KHJXRHZIOOPXNY-UHFFFAOYSA-N 0 0 289.247 1.029 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1 ZINC000004592911 278086674 /nfs/dbraw/zinc/08/66/74/278086674.db2.gz FBPFQFCYEZEPLP-POHAHGRESA-N 0 0 262.290 1.499 50 10 CDCARN C[C@@H]1CN(C)C(=O)N(Cc2ccc(N(C)C)cc2)C1=O ZINC000084705488 483314919 /nfs/dbraw/zinc/31/49/19/483314919.db2.gz QOEGTBXAAVUURN-LLVKDONJSA-N 0 0 275.352 1.783 50 10 CDCARN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1O ZINC000000395979 355908800 /nfs/dbraw/zinc/90/88/00/355908800.db2.gz FYXFESFZAXIGQY-NSHDSACASA-N 0 0 292.291 1.202 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(C)o2)S1 ZINC000018255078 356470928 /nfs/dbraw/zinc/47/09/28/356470928.db2.gz ZGLNZROYXREMKD-UITAMQMPSA-N 0 0 250.279 1.694 50 10 CDCARN CCOC(=O)c1c(C)[nH]c(OC)c1C(=O)C(C)=O ZINC000032919010 356790282 /nfs/dbraw/zinc/79/02/82/356790282.db2.gz UVORJZCWYUFBFL-UHFFFAOYSA-N 0 0 253.254 1.280 50 10 CDCARN Cn1ccnc1SCC(=O)c1ccc(O)c(O)c1 ZINC000000191655 359284653 /nfs/dbraw/zinc/28/46/53/359284653.db2.gz PKFNSXALROMBRG-UHFFFAOYSA-N 0 0 264.306 1.806 50 10 CDCARN CN(C)c1ccc(CN(C)c2ccc3nnnn3n2)cc1 ZINC000012562521 369585840 /nfs/dbraw/zinc/58/58/40/369585840.db2.gz SKEPRQAIMDSZQZ-UHFFFAOYSA-N 0 0 283.339 1.222 50 10 CDCARN COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000000119004 286297728 /nfs/dbraw/zinc/29/77/28/286297728.db2.gz FZHKGXFTVVEHNP-UHFFFAOYSA-N 0 0 292.287 1.923 50 10 CDCARN CCOC(=O)/C(=C(\C)NC)c1cc(O)ccc1O ZINC000068675262 175812755 /nfs/dbraw/zinc/81/27/55/175812755.db2.gz GEVYBWDFOCPXFW-XYOKQWHBSA-N 0 0 251.282 1.611 50 10 CDCARN CN1c2ccccc2/C(=C2/SC(=S)N(N)C2=O)C1=O ZINC000001238484 277217069 /nfs/dbraw/zinc/21/70/69/277217069.db2.gz VSBMPLHSVSAQLV-HJWRWDBZSA-N 0 0 291.357 1.108 50 10 CDCARN COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1 ZINC000000573119 278008721 /nfs/dbraw/zinc/00/87/21/278008721.db2.gz XYBOCYPBMFBMIC-UHFFFAOYSA-N 0 0 290.344 1.294 50 10 CDCARN O=C1NC(=S)N(C2CC2)C(=O)C1=Cc1ccc[nH]1 ZINC000016971437 280277251 /nfs/dbraw/zinc/27/72/51/280277251.db2.gz MCOCNIZMCNVLRF-TWGQIWQCSA-N 0 0 261.306 1.215 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(O)c1 ZINC000012437140 356300493 /nfs/dbraw/zinc/30/04/93/356300493.db2.gz NNVUGOHPNJXRGL-XFXZXTDPSA-N 0 0 290.344 1.695 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1O ZINC000004525728 169978220 /nfs/dbraw/zinc/97/82/20/169978220.db2.gz RUSUNUSRDDBWPK-YFHOEESVSA-N 0 0 259.261 1.352 50 10 CDCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNCCO ZINC000005322838 170085583 /nfs/dbraw/zinc/08/55/83/170085583.db2.gz SOJIKCXDYDZWQV-NTEUORMPSA-N 0 0 273.336 1.492 50 10 CDCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccccc1O ZINC000005825920 170144351 /nfs/dbraw/zinc/14/43/51/170144351.db2.gz YZGZAVGGJJAHRQ-DHZHZOJOSA-N 0 0 273.288 1.695 50 10 CDCARN COC(=O)c1ccccc1N1C(=O)CSC1=S ZINC000006180078 170180556 /nfs/dbraw/zinc/18/05/56/170180556.db2.gz AZQSOOCKRGNSPD-UHFFFAOYSA-N 0 0 267.331 1.838 50 10 CDCARN CCN1C(=O)C(=Cc2cccn2C)C(=O)NC1=S ZINC000006783657 170243503 /nfs/dbraw/zinc/24/35/03/170243503.db2.gz OTCKMVDGIBNRAU-CLFYSBASSA-N 0 0 263.322 1.083 50 10 CDCARN C[C@@H]1C[C@H]1c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 ZINC000014181243 170622284 /nfs/dbraw/zinc/62/22/84/170622284.db2.gz OWZCUUHFBYMQDW-PSASIEDQSA-N 0 0 288.303 1.837 50 10 CDCARN COc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000004568282 278025592 /nfs/dbraw/zinc/02/55/92/278025592.db2.gz MHYRKUJLYMYRNX-UHFFFAOYSA-N 0 0 270.240 1.882 50 10 CDCARN CC1=CC2=NC(=O)/C(=C\c3ccc(O)c(O)c3)C(=N)N2O1 ZINC000004475166 278494016 /nfs/dbraw/zinc/49/40/16/278494016.db2.gz WFJFMBKYNHGIHZ-CTSZXCMTSA-N 0 0 285.259 1.548 50 10 CDCARN O=C1c2ccccc2C(=O)C1(CO)c1ccccc1 ZINC000000001853 355879431 /nfs/dbraw/zinc/87/94/31/355879431.db2.gz DHGLVPJIAJCZNX-UHFFFAOYSA-N 0 0 252.269 1.996 50 10 CDCARN COc1ccc2c3ccc(OCC(N)=O)cc3oc(=O)c2c1 ZINC000000088661 355885475 /nfs/dbraw/zinc/88/54/75/355885475.db2.gz ARRZNKXVABNJNN-UHFFFAOYSA-N 0 0 299.282 1.819 50 10 CDCARN CCC(CC)NC=C1C(=O)N(CC)C(=S)N(CC)C1=O ZINC000023584422 356646207 /nfs/dbraw/zinc/64/62/07/356646207.db2.gz VJJATTCEQMQPSJ-UHFFFAOYSA-N 0 0 297.424 1.644 50 10 CDCARN COc1cc(/C=C2\SC(=S)N(CO)C2=O)ccc1O ZINC000033388062 359323787 /nfs/dbraw/zinc/32/37/87/359323787.db2.gz OYMIGYOCRAOLKA-YHYXMXQVSA-N 0 0 297.357 1.552 50 10 CDCARN COc1ccc(N(C)CN2C(=O)CSC2=O)cc1 ZINC000001027511 169686777 /nfs/dbraw/zinc/68/67/77/169686777.db2.gz KJWVLZAACYQHHD-UHFFFAOYSA-N 0 0 266.322 1.784 50 10 CDCARN CC12CN3CC(C)(CN(C1)C3c1ccccc1O)C2=O ZINC000019312752 390226025 /nfs/dbraw/zinc/22/60/25/390226025.db2.gz SGFFLFVMSJCBFH-UHFFFAOYSA-N 0 0 272.348 1.617 50 10 biogenic CDCARN C[C@@H](CNC(=O)C1=CC(=O)CS1)CN1CCOCC1 ZINC000101213761 397782549 /nfs/dbraw/zinc/78/25/49/397782549.db2.gz VPDRWJREGRZZTN-JTQLQIEISA-N 0 0 284.381 1.152 50 10 CDCARN COc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1O ZINC000005013512 286190153 /nfs/dbraw/zinc/19/01/53/286190153.db2.gz CYRKHUFHBNHXBG-QCRCFXGFSA-N 0 0 299.286 1.851 50 10 CDCARN NC(=O)CSc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000012173562 170471597 /nfs/dbraw/zinc/47/15/97/170471597.db2.gz IVJGBQPGIKGWMQ-UHFFFAOYSA-N 0 0 282.346 1.799 50 10 CDCARN CN1C(=O)C(=CNC2CCCCCC2)C(=O)NC1=S ZINC000005818735 276871545 /nfs/dbraw/zinc/87/15/45/276871545.db2.gz RUDQCSXNQSDGEF-CSKARUKUSA-N 0 0 281.381 1.056 50 10 CDCARN O=C(C1=CC(=O)CS1)N1CCN(CC(F)F)CC1 ZINC000685939479 539045591 /nfs/dbraw/zinc/04/55/91/539045591.db2.gz VPHHSMRMUBXACY-UHFFFAOYSA-N 0 0 276.308 1.477 50 10 CDCARN Nc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000000332374 355904738 /nfs/dbraw/zinc/90/47/38/355904738.db2.gz ROGMWUVTEWPODR-UHFFFAOYSA-N 0 0 253.261 1.261 50 10 CDCARN C[N+](C)(C)CCO[P@](=O)([O-])Oc1ccc(N)cc1 ZINC000015022250 356404285 /nfs/dbraw/zinc/40/42/85/356404285.db2.gz SBUYBNIDQXQZSZ-UHFFFAOYSA-O 0 0 275.265 1.471 50 10 in-vitro CDCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccncc1 ZINC000012886518 296354843 /nfs/dbraw/zinc/35/48/43/296354843.db2.gz NCMPVEVBQJQKDD-PKNBQFBNSA-N 0 0 275.333 1.384 50 10 CDCARN CCOc1ccc(N(C)CC(=O)NC[C@@H]2CCCO2)cc1 ZINC000096417910 390513228 /nfs/dbraw/zinc/51/32/28/390513228.db2.gz QRCDNZXZOSYUMA-HNNXBMFYSA-N 0 0 292.379 1.817 50 10 CDCARN Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1C ZINC000003067019 169852145 /nfs/dbraw/zinc/85/21/45/169852145.db2.gz QUBHKZKDXIZSCF-UHFFFAOYSA-N 0 0 275.333 1.130 50 10 CDCARN COC(=O)C1=C2CCCN2c2ccccc2S1(=O)=O ZINC000067172859 277311328 /nfs/dbraw/zinc/31/13/28/277311328.db2.gz ZPSLZWIAKXJPOP-UHFFFAOYSA-N 0 0 279.317 1.459 50 10 CDCARN CC(=O)N1[C@H]2NC(=O)C[C@@]2(C)C[C@H]1c1ccccc1O ZINC000004108700 278075956 /nfs/dbraw/zinc/07/59/56/278075956.db2.gz BRNDFZWNWNSMHC-NILFDRSVSA-N 0 0 274.320 1.538 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)s1 ZINC000000563912 280281441 /nfs/dbraw/zinc/28/14/41/280281441.db2.gz WNVDWJHWLPIPFN-UHFFFAOYSA-N 0 0 272.738 1.316 50 10 CDCARN Cc1ccc2c(c1)C(=C1SC(=S)NC1=O)C(=O)N2 ZINC000012436552 281050205 /nfs/dbraw/zinc/05/02/05/281050205.db2.gz ZEGKYQUFOYTKBK-HJWRWDBZSA-N 0 0 276.342 1.806 50 10 CDCARN O=c1ccc(NS(=O)(=O)N2CCCC2)c2[nH]cccc1-2 ZINC000952878364 910434336 /nfs/dbraw/zinc/43/43/36/910434336.db2.gz CWCHWHBPHPPFPA-UHFFFAOYSA-N 0 0 293.348 1.693 50 10 CDCARN O=C(NN1C(=O)CSC1=S)c1ccc(Cl)cc1 ZINC000001318776 355932084 /nfs/dbraw/zinc/93/20/84/355932084.db2.gz OBDJMWZLHKLZID-UHFFFAOYSA-N 0 0 286.765 1.845 50 10 CDCARN CCN1C(=O)C(=Cc2ccco2)C(=O)N(CC)C1=S ZINC000000208394 355896693 /nfs/dbraw/zinc/89/66/93/355896693.db2.gz JTUPIHXILISBHM-UHFFFAOYSA-N 0 0 278.333 1.659 50 10 CDCARN Nc1c(C=O)ccc2c1C(=O)c1ccccc1C2=O ZINC000003844880 356009724 /nfs/dbraw/zinc/00/97/24/356009724.db2.gz QUPVURNJBGAEQX-UHFFFAOYSA-N 0 0 251.241 1.857 50 10 CDCARN CCOC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1 ZINC000059212132 357423885 /nfs/dbraw/zinc/42/38/85/357423885.db2.gz KLYVJEAULZZAEB-CYBMUJFWSA-N 0 0 292.379 1.769 50 10 CDCARN O=[N+]([O-])c1cnc(Sc2cccc[n+]2[O-])s1 ZINC000071771693 184575199 /nfs/dbraw/zinc/57/51/99/184575199.db2.gz XPCQDHYZGISZSM-UHFFFAOYSA-N 0 0 255.280 1.836 50 10 CDCARN Nc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004182603 391939966 /nfs/dbraw/zinc/93/99/66/391939966.db2.gz UDPOCBVMPIZPNH-FQPOAREZSA-N 0 0 256.305 1.804 50 10 CDCARN O=[N+]([O-])c1ccc([C@H]2NCCc3cc(O)c(O)cc32)o1 ZINC000016430408 296508980 /nfs/dbraw/zinc/50/89/80/296508980.db2.gz RHOAEKKSAVONPE-ZDUSSCGKSA-N 0 0 276.248 1.834 50 10 CDCARN COc1ccc(CNC=C2SC(=S)NC2=O)cc1 ZINC000103834390 397914912 /nfs/dbraw/zinc/91/49/12/397914912.db2.gz FKTVHVBHRVOYLB-JXMROGBWSA-N 0 0 280.374 1.774 50 10 CDCARN COc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1 ZINC000000408855 286337976 /nfs/dbraw/zinc/33/79/76/286337976.db2.gz YBVSRMICQGBHNO-UHFFFAOYSA-N 0 0 284.267 1.668 50 10 CDCARN CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O ZINC000003861519 277303022 /nfs/dbraw/zinc/30/30/22/277303022.db2.gz NLXFWUZKOOWWFD-UHFFFAOYSA-N 0 0 296.326 1.908 50 10 in-vitro CDCARN CC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000021932653 278122584 /nfs/dbraw/zinc/12/25/84/278122584.db2.gz HVTYZVKQMWOBPC-MRXNPFEDSA-N 0 0 291.395 1.262 50 10 CDCARN CCN(CC)/N=N/c1ccc(S(N)(=O)=O)cc1 ZINC000018037295 365772246 /nfs/dbraw/zinc/77/22/46/365772246.db2.gz WDLQSZLVWSFDSH-OUKQBFOZSA-N 0 0 256.331 1.675 50 10 CDCARN Oc1ccccc1C1=NN[C@](O)(C(F)(F)C(F)F)C1 ZINC000000306549 355903130 /nfs/dbraw/zinc/90/31/30/355903130.db2.gz XZEGUSYQQUDOCH-SNVBAGLBSA-N 0 0 278.205 1.679 50 10 CDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OC)cc1 ZINC000000327963 355904553 /nfs/dbraw/zinc/90/45/53/355904553.db2.gz MLFOKSOYIQJKBK-WQLSENKSSA-N 0 0 273.288 1.655 50 10 CDCARN CCCOc1ccccc1C=C1C(=O)NC(=S)NC1=O ZINC000002854160 355984963 /nfs/dbraw/zinc/98/49/63/355984963.db2.gz SAKGECUTILRORT-UHFFFAOYSA-N 0 0 290.344 1.390 50 10 CDCARN COc1ccccc1/C=C1\SC(=S)N(N)C1=O ZINC000015015606 356404164 /nfs/dbraw/zinc/40/41/64/356404164.db2.gz PAAXYACIBVIPQZ-TWGQIWQCSA-N 0 0 266.347 1.770 50 10 CDCARN CCCCN(/N=N/c1nonc1OC)c1nonc1OC ZINC000100543727 358831908 /nfs/dbraw/zinc/83/19/08/358831908.db2.gz KDAGDSWPJPHLFX-LFIBNONCSA-N 0 0 297.275 1.775 50 10 CDCARN Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@@H]21 ZINC000001648165 374111364 /nfs/dbraw/zinc/11/13/64/374111364.db2.gz UWHUTZOCTZJUKC-HZPDHXFCSA-N 0 0 286.283 1.615 50 10 in-vitro CDCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNC1CC1 ZINC000100693075 374157385 /nfs/dbraw/zinc/15/73/85/374157385.db2.gz OAPIYYMHZYQESW-MDWZMJQESA-N 0 0 286.291 1.953 50 10 CDCARN COc1ccc(-c2cnc(SCC(N)=O)n2C)cc1 ZINC000000417959 169635314 /nfs/dbraw/zinc/63/53/14/169635314.db2.gz NSKDJAYFQOAHFQ-UHFFFAOYSA-N 0 0 277.349 1.673 50 10 CDCARN O=C1NC(=S)S/C1=C\c1ccc2c(c1)OCCO2 ZINC000003570212 296359698 /nfs/dbraw/zinc/35/96/98/296359698.db2.gz AATZDBMUMAGGIE-POHAHGRESA-N 0 0 279.342 1.947 50 10 CDCARN CN(C)c1ccc(CNC(=O)c2ccn(C)c(=O)c2)cc1 ZINC000030523536 171617735 /nfs/dbraw/zinc/61/77/35/171617735.db2.gz ZDANGEVJBHGJCH-UHFFFAOYSA-N 0 0 285.347 1.381 50 10 CDCARN CSc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000003543662 278172643 /nfs/dbraw/zinc/17/26/43/278172643.db2.gz JINHQOCWELYKMG-UHFFFAOYSA-N 0 0 290.344 1.842 50 10 CDCARN COCC(C)(C)C(=O)NCc1cccc(O)c1O ZINC000952994617 616707844 /nfs/dbraw/zinc/70/78/44/616707844.db2.gz RMLBHSJGDPECOG-UHFFFAOYSA-N 0 0 253.298 1.387 50 10 CDCARN O=C1N=C(N2CCOCC2)S/C1=C\c1ccoc1 ZINC000015659139 834609242 /nfs/dbraw/zinc/60/92/42/834609242.db2.gz MWXWYHXHYMMBEW-YFHOEESVSA-N 0 0 264.306 1.582 50 10 CDCARN CCOC(=O)c1sc(-c2c[nH]nc2N)nc1C ZINC000105697070 186069004 /nfs/dbraw/zinc/06/90/04/186069004.db2.gz YZYJAIHQVLSJPY-UHFFFAOYSA-N 0 0 252.299 1.601 50 10 CDCARN O=[N+]([O-])c1ccc([O-])c([C@H]2[NH2+]CCc3nc[nH]c32)c1 ZINC000003177565 363108839 /nfs/dbraw/zinc/10/88/39/363108839.db2.gz XSYRXNLUTRAMMS-LLVKDONJSA-N 0 0 260.253 1.259 50 10 CDCARN CN1CCSC1=CC=C1SC(=S)NC1=O ZINC000004580520 283037559 /nfs/dbraw/zinc/03/75/59/283037559.db2.gz HEYUZYOVYOUJEA-MFDSWNTHSA-N 0 0 258.393 1.538 50 10 CDCARN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccccc1O ZINC000000435248 355911854 /nfs/dbraw/zinc/91/18/54/355911854.db2.gz HCXKTYDBCZZTEA-LLVKDONJSA-N 0 0 278.333 1.358 50 10 CDCARN Cc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccccc1 ZINC000003270577 368703476 /nfs/dbraw/zinc/70/34/76/368703476.db2.gz NBKXKGANNQRYHI-UHFFFAOYSA-N 0 0 272.304 1.736 50 10 CDCARN O=C1NN=C(c2ccccc2)C1=CNCc1ccccn1 ZINC000006161352 170180352 /nfs/dbraw/zinc/18/03/52/170180352.db2.gz AFRZSXIPOQZBKH-KAMYIIQDSA-N 0 0 278.315 1.589 50 10 CDCARN COC(=O)c1ccccc1NC=C1SC(=S)NC1=O ZINC000006626814 170219720 /nfs/dbraw/zinc/21/97/20/170219720.db2.gz VTVZPZHWAGHJSQ-RMKNXTFCSA-N 0 0 294.357 1.874 50 10 CDCARN Cn1cc(/C=C2\SC(N3CCCCC3)=NC2=O)cn1 ZINC000009513783 294196450 /nfs/dbraw/zinc/19/64/50/294196450.db2.gz DFRGAJQEPJFGDC-XFFZJAGNSA-N 0 0 276.365 1.876 50 10 CDCARN Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002904244 294229719 /nfs/dbraw/zinc/22/97/19/294229719.db2.gz VAGTYXLDYTYUJV-UHFFFAOYSA-N 0 0 297.314 1.612 50 10 CDCARN O=C1NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)S1 ZINC000001012956 362504899 /nfs/dbraw/zinc/50/48/99/362504899.db2.gz NFHZXNKKWAOGQR-FMIVXFBMSA-N 0 0 290.344 1.847 50 10 CDCARN CCN(C)c1ccc(/C=C2\NC(=S)NC2=O)cc1 ZINC000033348318 358404266 /nfs/dbraw/zinc/40/42/66/358404266.db2.gz IKTSQWSMJYVEGU-FLIBITNWSA-N 0 0 261.350 1.488 50 10 CDCARN O=C1NN=C(C(F)(F)F)C1=CNCc1cccs1 ZINC000100335008 358827829 /nfs/dbraw/zinc/82/78/29/358827829.db2.gz HQXLJAWYOTXPSX-ALCCZGGFSA-N 0 0 275.255 1.770 50 10 CDCARN Cc1ccnc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000101268491 359806322 /nfs/dbraw/zinc/80/63/22/359806322.db2.gz KINSSOHMKPNQCJ-UHFFFAOYSA-N 0 0 262.265 1.522 50 10 CDCARN CC(C)CN1C(=O)/C(=C/N2CCN(C)CC2)SC1=S ZINC000032042431 375868667 /nfs/dbraw/zinc/86/86/67/375868667.db2.gz HCPPAUQSTHZSII-LUAWRHEFSA-N 0 0 299.465 1.592 50 10 CDCARN COc1ccc(OC)c(C=C2C(=O)OC(C)(C)OC2=O)c1 ZINC000000103680 169537246 /nfs/dbraw/zinc/53/72/46/169537246.db2.gz VKSWOMCRYHEAJL-UHFFFAOYSA-N 0 0 292.287 1.923 50 10 CDCARN O=C1c2ccccc2C(=O)C1(O)N1CCc2ccccc21 ZINC000039379252 184546465 /nfs/dbraw/zinc/54/64/65/184546465.db2.gz MIYNBXAXRMRIJE-UHFFFAOYSA-N 0 0 279.295 1.817 50 10 CDCARN O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 ZINC000006093689 296341065 /nfs/dbraw/zinc/34/10/65/296341065.db2.gz MUKYVRVYBBYJSI-UHFFFAOYSA-N 0 0 272.256 1.974 50 10 biogenic,in-vitro CDCARN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNC1CC1 ZINC000005816920 296359335 /nfs/dbraw/zinc/35/93/35/296359335.db2.gz CRAQQJKIFIOTCC-DHZHZOJOSA-N 0 0 293.392 1.198 50 10 CDCARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1O ZINC000000036815 390801988 /nfs/dbraw/zinc/80/19/88/390801988.db2.gz HMBGNUFJIYNIHN-ZDUSSCGKSA-N 0 0 290.319 1.925 50 10 CDCARN CC1=NN(c2nc3ccccc3o2)C(=O)/C1=C\N(C)C ZINC000032496247 391573560 /nfs/dbraw/zinc/57/35/60/391573560.db2.gz XBOPAJDAISSZHZ-NTMALXAHSA-N 0 0 270.292 1.996 50 10 CDCARN CN1CCC([N@H+](C)Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000004987135 170049516 /nfs/dbraw/zinc/04/95/16/170049516.db2.gz RRHCUOXYGYKADY-UHFFFAOYSA-N 0 0 279.340 1.826 50 10 CDCARN CN1C(=O)C(=Cc2c(F)cccc2Cl)C(=O)N(C)C1=O ZINC000003003289 277006062 /nfs/dbraw/zinc/00/60/62/277006062.db2.gz QGSWQXNKQLJFRZ-UHFFFAOYSA-N 0 0 296.685 1.913 50 10 CDCARN COC(=O)C=C1SC(Nc2ccccc2)=NC1=O ZINC000000451014 355912424 /nfs/dbraw/zinc/91/24/24/355912424.db2.gz XEAQKKMNBHQRBC-VQHVLOKHSA-N 0 0 262.290 1.785 50 10 CDCARN COc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 ZINC000012381869 356296172 /nfs/dbraw/zinc/29/61/72/356296172.db2.gz DPJZOXAXVXBYIF-UHFFFAOYSA-N 0 0 262.353 2.000 50 10 CDCARN CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000000354754 359579068 /nfs/dbraw/zinc/57/90/68/359579068.db2.gz XCNCJAFKKGMFEE-UHFFFAOYSA-N 0 0 267.193 1.407 50 10 CDCARN CC(C)(C)[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-] ZINC000575617887 371828290 /nfs/dbraw/zinc/82/82/90/371828290.db2.gz RYAZZOKCGTZVIC-ZDUSSCGKSA-N 0 0 253.298 1.469 50 10 CDCARN Cc1cc(O)c([C@]2(C(F)(F)F)NCCNC2=O)cc1C ZINC000020529168 291969923 /nfs/dbraw/zinc/96/99/23/291969923.db2.gz BYUGASXXRJUKQZ-LBPRGKRZSA-N 0 0 288.269 1.486 50 10 CDCARN CCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000000462354 134527611 /nfs/dbraw/zinc/52/76/11/134527611.db2.gz KOFLQPBLQMWXKQ-UHFFFAOYSA-N 0 0 298.408 1.557 50 10 CDCARN COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OC(C)(C)C ZINC000022048102 171350728 /nfs/dbraw/zinc/35/07/28/171350728.db2.gz UUSXEIQYCSXKPN-LBPRGKRZSA-N 0 0 294.351 1.878 50 10 in-vitro CDCARN O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12 ZINC000001066517 280268068 /nfs/dbraw/zinc/26/80/68/280268068.db2.gz WSJOSFFMNCXECR-UHFFFAOYSA-N 0 0 277.305 1.082 50 10 CDCARN COc1cc(Cl)cc(C[NH2+][C@H](C)C(=O)[O-])c1O ZINC000000080961 355884621 /nfs/dbraw/zinc/88/46/21/355884621.db2.gz NLBZSTOGPPUMSV-ZCFIWIBFSA-N 0 0 259.689 1.617 50 10 CDCARN COc1ccccc1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926840 356824148 /nfs/dbraw/zinc/82/41/48/356824148.db2.gz JLKQIYYBGFERCX-SECBINFHSA-N 0 0 296.373 1.540 50 10 CDCARN N#[N+]C1C(=O)C[C@H](S(=O)(=O)[O-])c2ccccc21 ZINC000096327952 358732934 /nfs/dbraw/zinc/73/29/34/358732934.db2.gz CNLRDNVSYNQLOP-VIFPVBQESA-N 0 0 252.251 1.090 50 10 CDCARN CCOC(=O)C1=NC(=O)N[C@H](c2ccccc2O)C1C ZINC000000339991 359542601 /nfs/dbraw/zinc/54/26/01/359542601.db2.gz VPZWQRDTBPABFU-NSHDSACASA-N 0 0 276.292 1.583 50 10 CDCARN Cc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000003318813 375644490 /nfs/dbraw/zinc/64/44/90/375644490.db2.gz YSUCFIZUNLQZDX-UHFFFAOYSA-N 0 0 290.294 1.875 50 10 CDCARN Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 ZINC000003671443 375781553 /nfs/dbraw/zinc/78/15/53/375781553.db2.gz 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0 0 291.376 1.241 50 10 CDCARN CCN(CC)c1ccc(C=C2C(=O)N=C(N)N2C)cc1 ZINC000018190801 366201503 /nfs/dbraw/zinc/20/15/03/366201503.db2.gz UTTOUJWMXRBXSJ-JLHYYAGUSA-N 0 0 272.352 1.660 50 10 CDCARN CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=O ZINC000005659770 363455892 /nfs/dbraw/zinc/45/58/92/363455892.db2.gz JQASRQRIJWZYLC-UHFFFAOYSA-N 0 0 250.279 1.182 50 10 CDCARN O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O ZINC000000485751 355913925 /nfs/dbraw/zinc/91/39/25/355913925.db2.gz FONHTANVJZLRTJ-SOFGYWHQSA-N 0 0 299.282 1.773 50 10 biogenic CDCARN CN(C)/C=C/c1nc2nonc2c2c1c(=O)ccn2C ZINC000051134371 357247926 /nfs/dbraw/zinc/24/79/26/357247926.db2.gz PPOXKLGRMPYOMG-GQCTYLIASA-N 0 0 271.280 1.002 50 10 CDCARN COCCNC(C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000100422991 358830246 /nfs/dbraw/zinc/83/02/46/358830246.db2.gz GQAVAMXHUNGBOP-KAMYIIQDSA-N 0 0 273.336 1.919 50 10 CDCARN COC(=O)c1sc2nccc(N(C)C)c2c1N ZINC000000207919 373638798 /nfs/dbraw/zinc/63/87/98/373638798.db2.gz WERNMOOUWIXXAZ-UHFFFAOYSA-N 0 0 251.311 1.731 50 10 CDCARN CC(=O)NC1=NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S1 ZINC000004492295 390153556 /nfs/dbraw/zinc/15/35/56/390153556.db2.gz QIQKNAUZGZZOBO-UXBLZVDNSA-N 0 0 291.288 1.701 50 10 CDCARN C[C@H](CNC(=O)C1=CC(=O)CS1)CN1CCOCC1 ZINC000101213766 397782261 /nfs/dbraw/zinc/78/22/61/397782261.db2.gz VPDRWJREGRZZTN-SNVBAGLBSA-N 0 0 284.381 1.152 50 10 CDCARN NC1=NN(c2ccccc2)C(=O)C1=C1CCCCCN1 ZINC000103962734 397925965 /nfs/dbraw/zinc/92/59/65/397925965.db2.gz WSANHLIHMZRHTJ-OUKQBFOZSA-N 0 0 270.336 1.723 50 10 CDCARN CO[C@]12ON[C@@H](c3ccccc3O)[C@H]1N1CCC2CC1 ZINC000038549728 294883456 /nfs/dbraw/zinc/88/34/56/294883456.db2.gz NQZFTYQRBZFXFE-RRFJBIMHSA-N 0 0 276.336 1.405 50 10 biogenic CDCARN Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000000247395 355898892 /nfs/dbraw/zinc/89/88/92/355898892.db2.gz LWOAIKNLRVQTFT-UHFFFAOYSA-N 0 0 263.322 1.652 50 10 CDCARN COc1ccc(N2CC[NH+](CCC(=O)[O-])CC2)cc1F ZINC000098139218 358659090 /nfs/dbraw/zinc/65/90/90/358659090.db2.gz GYYQZYWYOPCFEA-UHFFFAOYSA-N 0 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269.308 1.483 50 10 CDCARN O=C1NC(=S)NC(=O)C1=Cc1c[nH]c2ccccc12 ZINC000008994157 280281485 /nfs/dbraw/zinc/28/14/85/280281485.db2.gz XQPSWDRJQACIFU-UHFFFAOYSA-N 0 0 271.301 1.923 50 10 CDCARN