smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC1CC1)c1c(-c2cccnc2)cc(=O)n2c1CCCC2 ZINC000581799686 784779808 /nfs/dbraw/zinc/77/98/08/784779808.db2.gz JSUBIRLYENVTRB-UHFFFAOYSA-N 0 0 309.369 2.139 50 10 DECARN CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C ZINC000000113061 180697102 /nfs/dbraw/zinc/69/71/02/180697102.db2.gz HOOIMVGREKMMCL-GHXNOFRVSA-N 0 0 315.325 2.108 50 10 DECARN CCOC(=O)c1ccc(/N=N/N2CCC[C@@H]2C(=O)NC)cc1 ZINC000001409770 180863372 /nfs/dbraw/zinc/86/33/72/180863372.db2.gz XWEHTDDTNBUTHF-OYLHUBKDSA-N 0 0 304.350 2.072 50 10 DECARN O=C1N=C(Nc2cccnc2)SC1=C1C(=O)Nc2ccccc21 ZINC000005090784 181202107 /nfs/dbraw/zinc/20/21/07/181202107.db2.gz AVCUHHQEQNPAFX-SEYXRHQNSA-N 0 0 322.349 2.486 50 10 DECARN C[C@H]1CCC[C@H](C)N1C(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000170597747 355987961 /nfs/dbraw/zinc/98/79/61/355987961.db2.gz XVSJVWNPBPDMDL-KBPBESRZSA-N 0 0 317.433 2.158 50 10 DECARN C[C@H]1CN(C2=NC(=O)/C(=C\c3ccccc3O)S2)C[C@H](C)O1 ZINC000005696764 181273498 /nfs/dbraw/zinc/27/34/98/181273498.db2.gz WXAKZNMWICFPFG-UDDXXMGHSA-N 0 0 318.398 2.472 50 10 DECARN CC(C)CCN1C(=O)/C(=C\N2CCOCC2)SC1=S ZINC000009420630 181620172 /nfs/dbraw/zinc/62/01/72/181620172.db2.gz OIYHSVQHMVUDBJ-PKNBQFBNSA-N 0 0 300.449 2.066 50 10 DECARN O=CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccc2c(c1)OCO2 ZINC000066091594 184388667 /nfs/dbraw/zinc/38/86/67/184388667.db2.gz PJURZYLLEKARDD-HNNXBMFYSA-N 0 0 310.309 2.428 50 10 DECARN CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O ZINC000004622116 134462077 /nfs/dbraw/zinc/46/20/77/134462077.db2.gz GPJXNTUEOHJRGG-JLHYYAGUSA-N 0 0 304.371 2.189 50 10 DECARN CSC1=NSC2=NC(=O)/C(=C\c3ccc(O)cc3)C(=N)N12 ZINC000003894846 401725036 /nfs/dbraw/zinc/72/50/36/401725036.db2.gz VYODTPGNACSQJS-OAOWJTDASA-N 0 0 318.383 2.332 50 10 DECARN CCCOC(=O)CN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000001809437 401711134 /nfs/dbraw/zinc/71/11/34/401711134.db2.gz ALIXHFFENZEGFS-FLIBITNWSA-N 0 0 322.411 2.236 50 10 DECARN COCCN1C(=O)/C(=C\c2sccc2C)C(C(=O)OC)=C1C ZINC000002268962 401712626 /nfs/dbraw/zinc/71/26/26/401712626.db2.gz NEROLBQXKRIVST-XFXZXTDPSA-N 0 0 321.398 2.376 50 10 DECARN COc1cc(OC)c(C=C2SC(=S)NC2=O)c(OC)c1 ZINC000015016516 401815209 /nfs/dbraw/zinc/81/52/09/401815209.db2.gz UZCPUCWXFWKPEH-WDZFZDKYSA-N 0 0 311.384 2.201 50 10 DECARN COc1ccc2c(c1)CCCN2CC(=O)Nc1cc(C)no1 ZINC000040488802 401925018 /nfs/dbraw/zinc/92/50/18/401925018.db2.gz RMIHYIIXCZLAIU-UHFFFAOYSA-N 0 0 301.346 2.383 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)C[C@@H](C)O1 ZINC000004614711 288113682 /nfs/dbraw/zinc/11/36/82/288113682.db2.gz VMDWJVZCKMYDND-PRRORJFTSA-N 0 0 318.398 2.472 50 10 DECARN NC(=O)C[C@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)[O-] ZINC000005529512 295057335 /nfs/dbraw/zinc/05/73/35/295057335.db2.gz NLWSHVQOMAJEGR-AWEZNQCLSA-N 0 0 309.325 2.129 50 10 DECARN O=C1CN(c2ccc(CNc3nc4ccccc4o3)cc2)CCN1 ZINC000042110633 331690021 /nfs/dbraw/zinc/69/00/21/331690021.db2.gz FLGAPTRWNGELBJ-UHFFFAOYSA-N 0 0 322.368 2.376 50 10 DECARN CN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)C(=O)N(C)C1=O ZINC000004103817 181073390 /nfs/dbraw/zinc/07/33/90/181073390.db2.gz PILZJLSRNNHUBZ-UHFFFAOYSA-N 0 0 310.309 2.380 50 10 DECARN O=C(NCCc1ccc(O)c(O)c1)c1noc2c1CCCCC2 ZINC000156390731 355952127 /nfs/dbraw/zinc/95/21/27/355952127.db2.gz APLMNKOQQQVQMD-UHFFFAOYSA-N 0 0 316.357 2.327 50 10 DECARN CCc1oc2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000018909621 182103271 /nfs/dbraw/zinc/10/32/71/182103271.db2.gz GGLPNCARTAAGTJ-UHFFFAOYSA-N 0 0 312.325 2.429 50 10 DECARN O=C1N=C(N2CCOCC2)S/C1=C\c1c[nH]c2ccccc12 ZINC000019707918 182137525 /nfs/dbraw/zinc/13/75/25/182137525.db2.gz GUPLQUHBDPWQOU-ZROIWOOFSA-N 0 0 313.382 2.470 50 10 DECARN CCN1C(=O)C(=Cc2ccccc2OC)C(=O)N(CC)C1=S ZINC000000341733 401695082 /nfs/dbraw/zinc/69/50/82/401695082.db2.gz FKOINSJNZRGNDI-UHFFFAOYSA-N 0 0 318.398 2.074 50 10 DECARN COC(=O)CN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S ZINC000001101219 401704613 /nfs/dbraw/zinc/70/46/13/401704613.db2.gz GWQMDTXXGVOOMR-XFFZJAGNSA-N 0 0 323.395 2.069 50 10 DECARN Cc1nn(C)c(C)c1CCCNC(=O)c1ccc(C)c(O)c1O ZINC000097079821 402104347 /nfs/dbraw/zinc/10/43/47/402104347.db2.gz FBQWFTXNYUQEGS-UHFFFAOYSA-N 0 0 317.389 2.119 50 10 DECARN CCc1cnc(N2CCN(Cc3ccc(F)cc3O)CC2)nc1 ZINC000065454439 402124881 /nfs/dbraw/zinc/12/48/81/402124881.db2.gz AQYXNSMDHAUFMG-UHFFFAOYSA-N 0 0 316.380 2.206 50 10 DECARN COCCCNC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100423012 402141208 /nfs/dbraw/zinc/14/12/08/402141208.db2.gz OGHGGSYGPUYPDW-PTNGSMBKSA-N 0 0 305.353 2.448 50 10 DECARN COC(=O)[C@@H](CNC(=O)c1ccccc1)Sc1nccs1 ZINC000241124153 402443070 /nfs/dbraw/zinc/44/30/70/402443070.db2.gz JFZZCYRMZRPCLB-LLVKDONJSA-N 0 0 322.411 2.207 50 10 DECARN NC(=O)C[C@@H](Nc1c2ccccc2[nH+]c2ccccc21)C(=O)[O-] ZINC000005529514 303256936 /nfs/dbraw/zinc/25/69/36/303256936.db2.gz NLWSHVQOMAJEGR-CQSZACIVSA-N 0 0 309.325 2.129 50 10 DECARN CCN1C(=O)C(=CNc2ccccc2)SC1=[S+]CC(=O)[O-] ZINC000003877663 625411643 /nfs/dbraw/zinc/41/16/43/625411643.db2.gz AVELPQMEESQCNX-UHFFFAOYSA-O 0 0 323.419 2.420 50 10 DECARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2 ZINC000005794495 353994692 /nfs/dbraw/zinc/99/46/92/353994692.db2.gz IPNKUMLEOVIXCR-MCPWVCTESA-N 0 0 321.340 2.446 50 10 DECARN CC(C)OC(=O)CN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004483113 181112888 /nfs/dbraw/zinc/11/28/88/181112888.db2.gz OSSQTJPYJNDUDG-UXBLZVDNSA-N 0 0 311.384 2.432 50 10 DECARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)cc1 ZINC000004884944 181167667 /nfs/dbraw/zinc/16/76/67/181167667.db2.gz CJGZYFQKLRLDLW-UHFFFAOYSA-N 0 0 308.315 2.410 50 10 DECARN CCc1cccc(C)c1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926846 182744812 /nfs/dbraw/zinc/74/48/12/182744812.db2.gz KYLYLGOZTIFNGM-SNVBAGLBSA-N 0 0 308.428 2.403 50 10 DECARN COCCNC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000065594301 184370948 /nfs/dbraw/zinc/37/09/48/184370948.db2.gz UQYPKUNWCKPPII-UHFFFAOYSA-N 0 0 304.346 2.343 50 10 DECARN CCOc1ccccc1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000000319974 401694442 /nfs/dbraw/zinc/69/44/42/401694442.db2.gz BJMYCCFORNCNFZ-SDNWHVSQSA-N 0 0 318.398 2.388 50 10 DECARN COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000000363229 401695574 /nfs/dbraw/zinc/69/55/74/401695574.db2.gz GOYWUZJPYLTVRJ-UHFFFAOYSA-N 0 0 322.342 2.371 50 10 DECARN COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000000365603 401695691 /nfs/dbraw/zinc/69/56/91/401695691.db2.gz MJGASXSWYPYCFU-UHFFFAOYSA-N 0 0 321.354 2.288 50 10 DECARN CCN1C(=O)/C(=C\c2cnn(-c3ccccc3)n2)SC1=S ZINC000014245371 401810109 /nfs/dbraw/zinc/81/01/09/401810109.db2.gz VPXVTVKHNHPIIX-XYOKQWHBSA-N 0 0 316.411 2.488 50 10 DECARN COc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1O ZINC000012436480 401785649 /nfs/dbraw/zinc/78/56/49/401785649.db2.gz QLBICPOXFRLJFG-XFXZXTDPSA-N 0 0 304.371 2.467 50 10 DECARN CC(=O)Nc1ccc(O)c(C(=O)N(C)Cc2ccccc2O)c1 ZINC000055285969 402079635 /nfs/dbraw/zinc/07/96/35/402079635.db2.gz SMWLXQLYSXSDPZ-UHFFFAOYSA-N 0 0 314.341 2.328 50 10 DECARN CCNC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1 ZINC000055329182 402079818 /nfs/dbraw/zinc/07/98/18/402079818.db2.gz URDKNYQDDOEVER-TXEJJXNPSA-N 0 0 309.385 2.258 50 10 DECARN CN(C)c1ccc(/C=C\C(=O)O[C@H]2C(=O)OCC2(C)C)cc1 ZINC000096189996 402066810 /nfs/dbraw/zinc/06/68/10/402066810.db2.gz XAQDQRWXKWKKSY-XMELGKRDSA-N 0 0 303.358 2.261 50 10 DECARN C[C@H](NC(=O)CC1CCCCC1)C(=O)NCc1ccccc1O ZINC000069599624 402233579 /nfs/dbraw/zinc/23/35/79/402233579.db2.gz WVYHTPIUPMDZPK-ZDUSSCGKSA-N 0 0 318.417 2.484 50 10 DECARN O=C(NCc1ccccc1O)C(=O)Nc1cnc2ccccc2c1 ZINC000071849863 402287998 /nfs/dbraw/zinc/28/79/98/402287998.db2.gz QGVZAQAXBYIKDY-UHFFFAOYSA-N 0 0 321.336 2.195 50 10 DECARN Cc1ccc(N2NC(=O)/C(=C/c3cc(C)ccc3O)C2=O)cc1 ZINC000004724576 181143258 /nfs/dbraw/zinc/14/32/58/181143258.db2.gz OIGCPWTUVANAQF-GDNBJRDFSA-N 0 0 308.337 2.470 50 10 DECARN CCc1cnccc1C(=O)N[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000097377738 355705234 /nfs/dbraw/zinc/70/52/34/355705234.db2.gz ZNNGBEGIJURURD-NSHDSACASA-N 0 0 300.358 2.416 50 10 DECARN CC[C@@H](C)Oc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000006540837 181352926 /nfs/dbraw/zinc/35/29/26/181352926.db2.gz IJPKREMCYLZVEL-QQMDNXKGSA-N 0 0 318.398 2.120 50 10 DECARN CCN1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1 ZINC000019841925 182156093 /nfs/dbraw/zinc/15/60/93/182156093.db2.gz QOOMGBURMIJYSP-KAMYIIQDSA-N 0 0 317.414 2.000 50 10 DECARN COC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c21 ZINC000019793994 182149974 /nfs/dbraw/zinc/14/99/74/182149974.db2.gz JYGKEBQBPFRIKB-UHFFFAOYSA-N 0 0 305.330 2.066 50 10 DECARN O=C(NCc1ccc(N2CCCC2)cc1)Nc1nncs1 ZINC000043127658 183338968 /nfs/dbraw/zinc/33/89/68/183338968.db2.gz DIYRLWJQGASRKW-UHFFFAOYSA-N 0 0 303.391 2.460 50 10 DECARN Cc1cc(C(=O)O[C@H](C)C(=O)N(C)C)c(C)n1-c1ccccn1 ZINC000058680892 184126105 /nfs/dbraw/zinc/12/61/05/184126105.db2.gz BCDUMNBJBDQSJW-CYBMUJFWSA-N 0 0 315.373 2.123 50 10 DECARN COc1cccc(O)c1CN1CCN(C2CCCCC2)C(=O)C1 ZINC000065375863 184331077 /nfs/dbraw/zinc/33/10/77/184331077.db2.gz UXJIGBFIDNHRTE-UHFFFAOYSA-N 0 0 318.417 2.378 50 10 DECARN CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)C(C(=O)OC)=C1C ZINC000000113054 401688087 /nfs/dbraw/zinc/68/80/87/401688087.db2.gz FBPSPGSEWZLAHP-PTNGSMBKSA-N 0 0 314.385 2.445 50 10 DECARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000000310647 401693747 /nfs/dbraw/zinc/69/37/47/401693747.db2.gz PLEMTSLQRFXHHP-HNNXBMFYSA-N 0 0 317.389 2.286 50 10 DECARN CC1=C2[C@H](CCS2(=O)=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000016028720 401818879 /nfs/dbraw/zinc/81/88/79/401818879.db2.gz UVXXXOSBZCSZQB-MCIONIFRSA-N 0 0 316.378 2.410 50 10 biogenic DECARN COc1cccc(CN2CCN(CC(C)C)C(=O)[C@@H]2C)c1O ZINC000065532693 402125511 /nfs/dbraw/zinc/12/55/11/402125511.db2.gz GKCQTHXKFKCZAC-ZDUSSCGKSA-N 0 0 306.406 2.090 50 10 DECARN COc1ccc([C@]23NCCCN2C(=O)c2ccccc23)c(O)c1 ZINC000071782946 295253095 /nfs/dbraw/zinc/25/30/95/295253095.db2.gz YPBOBFSCDHHQFC-GOSISDBHSA-N 0 0 310.353 2.051 50 10 DECARN C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)C[C@H](C)O1 ZINC000013533172 300231108 /nfs/dbraw/zinc/23/11/08/300231108.db2.gz VMDWJVZCKMYDND-UDDXXMGHSA-N 0 0 318.398 2.472 50 10 DECARN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000000346821 304690801 /nfs/dbraw/zinc/69/08/01/304690801.db2.gz SIDNCSOLIIKZCS-UHFFFAOYSA-N 0 0 302.282 2.169 50 10 DECARN O=C1/C(=C\c2ccccn2)SC(=S)N1C[C@H]1CCCO1 ZINC000096019594 684053501 /nfs/dbraw/zinc/05/35/01/684053501.db2.gz UNCJSBXAVQDULX-OYGDSYQHSA-N 0 0 306.412 2.462 50 10 DECARN Cc1nn(C)c(C)c1CN(C(=O)Cc1ccc(N)cc1)C1CC1 ZINC001506418334 1061962008 /nfs/dbraw/zinc/96/20/08/1061962008.db2.gz QHRVRMRLKKCXRE-UHFFFAOYSA-N 0 0 312.417 2.353 50 10 DECARN O=C(Cc1cccc2ccccc21)NN1C(=O)CSC1=S ZINC000001465426 180868742 /nfs/dbraw/zinc/86/87/42/180868742.db2.gz RSIDOXUMBDWXAP-UHFFFAOYSA-N 0 0 316.407 2.274 50 10 DECARN Cc1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000000384290 353989384 /nfs/dbraw/zinc/98/93/84/353989384.db2.gz WTFXSFYJHOQTNO-UHFFFAOYSA-N 0 0 303.321 2.410 50 10 DECARN COc1cc(=O)c2c([O-])c(O)c(-c3ccc(O)c(O)c3)oc-2c1 ZINC000003875620 181051528 /nfs/dbraw/zinc/05/15/28/181051528.db2.gz JGUZGNYPMHHYRK-UHFFFAOYSA-N 0 0 316.265 2.291 50 10 aggregator,biogenic,in-vitro DECARN COc1ccc([C@]23OCCCN2C(=O)c2ccccc23)c(O)c1 ZINC000019799613 354045446 /nfs/dbraw/zinc/04/54/46/354045446.db2.gz FVJACRLJGMRBNP-SFHVURJKSA-N 0 0 311.337 2.478 50 10 DECARN COC(=O)CCNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005125689 181206199 /nfs/dbraw/zinc/20/61/99/181206199.db2.gz QUJBQQQFVOPSDL-UHFFFAOYSA-N 0 0 309.321 2.437 50 10 DECARN CCNC(NCC)=C1SC(=S)N(c2ccccc2)C1=O ZINC000170602600 355987824 /nfs/dbraw/zinc/98/78/24/355987824.db2.gz OFUDEKXXUHZHEZ-UHFFFAOYSA-N 0 0 307.444 2.439 50 10 DECARN Cc1ccc([C@H](C(=O)NCc2ccc(O)cc2O)N(C)C)cc1 ZINC000091435327 193055400 /nfs/dbraw/zinc/05/54/00/193055400.db2.gz BRICPXMRAVNEFQ-QGZVFWFLSA-N 0 0 314.385 2.325 50 10 DECARN O=C1CN(Cc2ccccc2O)CCN1Cc1ccc(F)cc1 ZINC000065405122 184337964 /nfs/dbraw/zinc/33/79/64/184337964.db2.gz CKMJVEUWGMYGQN-UHFFFAOYSA-N 0 0 314.360 2.376 50 10 DECARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(O)cc3)C2=N)S1 ZINC000004996878 401728129 /nfs/dbraw/zinc/72/81/29/401728129.db2.gz FZHLGMJAWAGIDG-IYTUHVGOSA-N 0 0 300.343 2.421 50 10 DECARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000123914 401688297 /nfs/dbraw/zinc/68/82/97/401688297.db2.gz MVIYDBUSZUWTLF-HNNXBMFYSA-N 0 0 317.389 2.332 50 10 DECARN CN(C)C(=O)c1c2ccccn2c2c1C(=O)c1ccccc1C2=O ZINC000095477468 402034172 /nfs/dbraw/zinc/03/41/72/402034172.db2.gz HSURKALKTUDEBW-UHFFFAOYSA-N 0 0 318.332 2.417 50 10 DECARN CCNC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000055329184 402080177 /nfs/dbraw/zinc/08/01/77/402080177.db2.gz URDKNYQDDOEVER-RYUDHWBXSA-N 0 0 309.385 2.258 50 10 DECARN Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)o1 ZINC000055522264 402083638 /nfs/dbraw/zinc/08/36/38/402083638.db2.gz BRKFRSHUTWWHEM-UHFFFAOYSA-N 0 0 318.348 2.494 50 10 DECARN CCCc1noc(CN2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000058246428 402099542 /nfs/dbraw/zinc/09/95/42/402099542.db2.gz STFDOTWRHNAELE-UHFFFAOYSA-N 0 0 316.405 2.353 50 10 DECARN CCNC(NCC)=C1C(=O)N(Cc2ccccc2Cl)N=C1C ZINC000097103269 402107855 /nfs/dbraw/zinc/10/78/55/402107855.db2.gz QQIPVQSPGPYVRC-UHFFFAOYSA-N 0 0 320.824 2.489 50 10 DECARN CS(=O)(=O)c1ccc(NNC(=S)Nc2ccccc2)cc1 ZINC000047439207 424826013 /nfs/dbraw/zinc/82/60/13/424826013.db2.gz QEBDWTZOCHJSOB-UHFFFAOYSA-N 0 0 321.427 2.404 50 10 DECARN CN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O ZINC000004713726 277006053 /nfs/dbraw/zinc/00/60/53/277006053.db2.gz OGERHQOUYIDUFQ-UHFFFAOYSA-N 0 0 313.140 2.427 50 10 DECARN COc1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1 ZINC000006671697 536704999 /nfs/dbraw/zinc/70/49/99/536704999.db2.gz QMZWDELKHYMLMH-UHFFFAOYSA-N 0 0 313.357 2.179 50 10 DECARN O=C1NC(=S)S/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000004046452 181067011 /nfs/dbraw/zinc/06/70/11/181067011.db2.gz GSOZCFRSMTYPLM-XFXZXTDPSA-N 0 0 306.412 2.012 50 10 DECARN Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)c(=O)[nH]1 ZINC000075118668 355069678 /nfs/dbraw/zinc/06/96/78/355069678.db2.gz JHEJCMNNMBYEQT-UHFFFAOYSA-N 0 0 311.385 2.214 50 10 DECARN COc1ccc(CCNC(=O)c2ccsc2N)cc1OC ZINC000006457930 181342560 /nfs/dbraw/zinc/34/25/60/181342560.db2.gz IGXFRMKLHJYBMV-UHFFFAOYSA-N 0 0 306.387 2.320 50 10 DECARN Cc1cc(CNC(=O)N(C)Cc2ccc(N(C)C)cc2)no1 ZINC000060058914 184143784 /nfs/dbraw/zinc/14/37/84/184143784.db2.gz MQRFNKUCMDUJIP-UHFFFAOYSA-N 0 0 302.378 2.391 50 10 DECARN CC(=O)NCCCCCC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000061075262 184161495 /nfs/dbraw/zinc/16/14/95/184161495.db2.gz VUEZCOXTOJAMRW-UHFFFAOYSA-N 0 0 319.449 2.408 50 10 DECARN Cn1cc(CCC(=O)NCc2ccc3c(c2)CCCN3C)cn1 ZINC000058770314 134797324 /nfs/dbraw/zinc/79/73/24/134797324.db2.gz QTYYVDGJLIEYCV-UHFFFAOYSA-N 0 0 312.417 2.052 50 10 DECARN COc1cc(N[C@H](C)c2ccc(N3CCOCC3)cc2)ncn1 ZINC000065393886 134823574 /nfs/dbraw/zinc/82/35/74/134823574.db2.gz VOTHFZCTIFUXEY-CYBMUJFWSA-N 0 0 314.389 2.495 50 10 DECARN O=c1[nH]c2ccccc2c(=O)n1Cc1ccc(N2CCCC2)cc1 ZINC000032929986 296525206 /nfs/dbraw/zinc/52/52/06/296525206.db2.gz NKYJJYJPUPLJMM-UHFFFAOYSA-N 0 0 321.380 2.338 50 10 DECARN CN(C)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000004573364 401726964 /nfs/dbraw/zinc/72/69/64/401726964.db2.gz UVKFZPJATGQLHN-UHFFFAOYSA-N 0 0 324.292 2.072 50 10 DECARN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(c3cccnc3)=NN21 ZINC000000542729 401700590 /nfs/dbraw/zinc/70/05/90/401700590.db2.gz OPPJPCWWTVKXGV-RQWODAFVSA-N 0 0 323.337 2.342 50 10 DECARN CN1C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O ZINC000002837190 401718840 /nfs/dbraw/zinc/71/88/40/401718840.db2.gz KCADHSMAIRDXNJ-UHFFFAOYSA-N 0 0 313.140 2.427 50 10 DECARN O=C1/C(=C/c2ccccn2)SC(=S)N1C[C@H]1CCCO1 ZINC000012544085 401787732 /nfs/dbraw/zinc/78/77/32/401787732.db2.gz UNCJSBXAVQDULX-HQQGHWSLSA-N 0 0 306.412 2.462 50 10 DECARN COc1cc(C=C2SC(=S)NC2=O)ccc1OC(C)=O ZINC000015135173 401816619 /nfs/dbraw/zinc/81/66/19/401816619.db2.gz KQKDLRDWGVKCGW-WDZFZDKYSA-N 0 0 309.368 2.109 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C[C@H](C)O1 ZINC000033429990 401890651 /nfs/dbraw/zinc/89/06/51/401890651.db2.gz VMDWJVZCKMYDND-FGLUKDLVSA-N 0 0 318.398 2.472 50 10 DECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1C[C@@H]1c1cccnc1 ZINC000170599397 355988009 /nfs/dbraw/zinc/98/80/09/355988009.db2.gz MRRSOHKBEKNRMF-DFBGVHRSSA-N 0 0 312.369 2.344 50 10 DECARN CCN1C(=O)C(=CNc2cccc(C)c2)C(=O)N(CC)C1=S ZINC000006605273 181360338 /nfs/dbraw/zinc/36/03/38/181360338.db2.gz NRZKGRUNUJUBIL-UHFFFAOYSA-N 0 0 317.414 2.286 50 10 DECARN COC(=O)CN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S ZINC000001237714 283829325 /nfs/dbraw/zinc/82/93/25/283829325.db2.gz PPVCYAKXEHVAEA-XFFZJAGNSA-N 0 0 307.396 2.369 50 10 DECARN COc1ccc(N2CCCN(C(=O)C[C@H](O)C(C)C)CC2)cc1 ZINC000156791336 197141012 /nfs/dbraw/zinc/14/10/12/197141012.db2.gz SJLNRLAUVXJAGG-KRWDZBQOSA-N 0 0 320.433 2.141 50 10 DECARN CC(C)OC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 ZINC000006737152 401732167 /nfs/dbraw/zinc/73/21/67/401732167.db2.gz 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/nfs/dbraw/zinc/14/12/10/402141210.db2.gz MJSSWXHPBDHTEX-RMKNXTFCSA-N 0 0 303.671 2.362 50 10 DECARN O=[N+]([O-])c1ccc([O-])c(C[NH2+]C2CCN(CC(F)F)CC2)c1 ZINC000071792577 402277299 /nfs/dbraw/zinc/27/72/99/402277299.db2.gz UTKOQFJIEITQGS-UHFFFAOYSA-N 0 0 315.320 2.120 50 10 DECARN CC(=O)NN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000017729025 275482294 /nfs/dbraw/zinc/48/22/94/275482294.db2.gz PMRIEMUVJGBERB-LRELXJSQSA-N 0 0 304.396 2.495 50 10 DECARN CC[C@@H](C)Oc1ccccc1C=C1C(=O)NC(=S)N(C)C1=O ZINC000006440115 181341420 /nfs/dbraw/zinc/34/14/20/181341420.db2.gz DDHFHVIVKRGHJV-QSARLWQPSA-N 0 0 318.398 2.120 50 10 DECARN CN(C)c1ccc(CNS(=O)(=O)c2cccc(F)c2)cc1 ZINC000017333443 182084046 /nfs/dbraw/zinc/08/40/46/182084046.db2.gz BOCFAWGCRNXIIS-UHFFFAOYSA-N 0 0 308.378 2.370 50 10 DECARN COC(=O)CCCN1C(=O)/C(=C/c2cccnc2)SC1=S ZINC000040888575 183146172 /nfs/dbraw/zinc/14/61/72/183146172.db2.gz JDKMXFGZVACNQI-FLIBITNWSA-N 0 0 322.411 2.236 50 10 DECARN O=C1N[C@H](c2ccc(N3CCOCC3)cc2)Nc2ccccc21 ZINC000009378710 134493196 /nfs/dbraw/zinc/49/31/96/134493196.db2.gz YRPKYMUJTIQXDH-QGZVFWFLSA-N 0 0 309.369 2.377 50 10 DECARN COc1ccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc1 ZINC000002942078 401720066 /nfs/dbraw/zinc/72/00/66/401720066.db2.gz UJYGUMNMACNTTM-LFIBNONCSA-N 0 0 308.337 2.465 50 10 DECARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1 ZINC000002584088 401715548 /nfs/dbraw/zinc/71/55/48/401715548.db2.gz VXWAFFKYYPGUPG-UHFFFAOYSA-N 0 0 315.325 2.480 50 10 DECARN O=S(=O)(Nc1ccc(F)cc1F)c1cccc2nonc21 ZINC000014254700 401810623 /nfs/dbraw/zinc/81/06/23/401810623.db2.gz MBBJVWFGBMCFDX-UHFFFAOYSA-N 0 0 311.269 2.302 50 10 DECARN Cc1nnc2ccc(NCCCSc3nccs3)nn12 ZINC000089740967 401959898 /nfs/dbraw/zinc/95/98/98/401959898.db2.gz NHAUCSCFRAPFIX-UHFFFAOYSA-N 0 0 306.420 2.484 50 10 DECARN CC1=CC2=NC(=O)/C(=C\c3ccc(Br)o3)C(=N)N2O1 ZINC000005013698 276178129 /nfs/dbraw/zinc/17/81/29/276178129.db2.gz AXBARBTZUKCRHB-BMLZTELLSA-N 0 0 322.118 2.492 50 10 DECARN CCOc1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1OCC ZINC000009378863 276494103 /nfs/dbraw/zinc/49/41/03/276494103.db2.gz QQCPNMLNLBMDCS-UHFFFAOYSA-N 0 0 309.366 2.144 50 10 DECARN CN(C)c1ccc(CNC(=O)CCNC(=O)C(C)(C)C)cc1F ZINC000079320622 185164900 /nfs/dbraw/zinc/16/49/00/185164900.db2.gz UMBIAHXSVLEHDQ-UHFFFAOYSA-N 0 0 323.412 2.060 50 10 DECARN COc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2ccccc2)=N1 ZINC000006868734 190625549 /nfs/dbraw/zinc/62/55/49/190625549.db2.gz GFKFBYMZYFVIIM-AWEZNQCLSA-N 0 0 323.352 2.042 50 10 DECARN COc1ccc([C@@]23OCCCN2C(=O)c2ccccc23)c(O)c1 ZINC000019799611 354045195 /nfs/dbraw/zinc/04/51/95/354045195.db2.gz FVJACRLJGMRBNP-GOSISDBHSA-N 0 0 311.337 2.478 50 10 DECARN O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCCO ZINC000003999608 181060658 /nfs/dbraw/zinc/06/06/58/181060658.db2.gz BRAGKUJDIGCWQP-CMDGGOBGSA-N 0 0 307.353 2.344 50 10 biogenic DECARN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(C)C1=O ZINC000013550593 181860540 /nfs/dbraw/zinc/86/05/40/181860540.db2.gz YURJBHNNFYBRBM-UXBLZVDNSA-N 0 0 310.356 2.434 50 10 DECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc2[nH]ccc2c1 ZINC000034926910 182744832 /nfs/dbraw/zinc/74/48/32/182744832.db2.gz QMDLQMQGVJDLLC-SNVBAGLBSA-N 0 0 305.384 2.013 50 10 DECARN NC(=O)CN(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000057642645 184043691 /nfs/dbraw/zinc/04/36/91/184043691.db2.gz ANBHEZCNDIBCJZ-UHFFFAOYSA-N 0 0 304.371 2.011 50 10 DECARN O=C1c2ccccc2C(=O)c2c1cccc2N1CCC(O)CC1 ZINC000004168929 285022813 /nfs/dbraw/zinc/02/28/13/285022813.db2.gz HFQNWIQUEFDDMG-UHFFFAOYSA-N 0 0 307.349 2.423 50 10 DECARN COC(=O)c1cc(CN2CCOc3cc(N(C)C)ccc32)c[nH]1 ZINC000154920703 197005027 /nfs/dbraw/zinc/00/50/27/197005027.db2.gz ZODABNKPFWJDKA-UHFFFAOYSA-N 0 0 315.373 2.266 50 10 DECARN Cc1ccc([N-]S(=O)(=O)c2ccccc2)c(C(=O)C[N+]#N)c1 ZINC000005582671 292161667 /nfs/dbraw/zinc/16/16/67/292161667.db2.gz SNCLWZXIXRLMRJ-UHFFFAOYSA-N 0 0 315.354 2.279 50 10 DECARN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(O)c(O)c2)[NH2+]1 ZINC000000095972 401687993 /nfs/dbraw/zinc/68/79/93/401687993.db2.gz LNQLXMJBKUUMHY-CZUORRHYSA-N 0 0 324.336 2.267 50 10 biogenic DECARN O=C(c1ccccc1NCc1ccccc1O)N1CCOCC1 ZINC000000349804 401694907 /nfs/dbraw/zinc/69/49/07/401694907.db2.gz OWWXZGYSJYYIAC-UHFFFAOYSA-N 0 0 312.369 2.477 50 10 DECARN CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000000507187 401699653 /nfs/dbraw/zinc/69/96/53/401699653.db2.gz RRLVYXNTJJFGRR-GXDHUFHOSA-N 0 0 309.325 2.244 50 10 DECARN CCOC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000001277091 401705371 /nfs/dbraw/zinc/70/53/71/401705371.db2.gz XNIVQTJSCIBRDC-XFFZJAGNSA-N 0 0 323.395 2.157 50 10 DECARN CN1c2ccccc2C(=O)N[C@@H]1c1c[nH]nc1-c1cccnc1 ZINC000011034655 401772647 /nfs/dbraw/zinc/77/26/47/401772647.db2.gz HBQIJEQKMVIJBG-INIZCTEOSA-N 0 0 305.341 2.350 50 10 DECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCC1CC1 ZINC000025086751 401831033 /nfs/dbraw/zinc/83/10/33/401831033.db2.gz MAUZPKHENBJCCP-UHFFFAOYSA-N 0 0 303.406 2.075 50 10 DECARN O=C1CCCN1CCc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000030447837 401863455 /nfs/dbraw/zinc/86/34/55/401863455.db2.gz ZMQWFRODCJMPCP-UHFFFAOYSA-N 0 0 304.371 2.386 50 10 DECARN NC(=O)[C@@H]1CCCN(c2ccc(CNc3ccccn3)cc2)C1 ZINC000054124338 402063275 /nfs/dbraw/zinc/06/32/75/402063275.db2.gz PAZLPHUODMDJBC-OAHLLOKOSA-N 0 0 310.401 2.395 50 10 DECARN COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1O ZINC000012371154 286267539 /nfs/dbraw/zinc/26/75/39/286267539.db2.gz OODPHHWFEXAVTQ-LCYFTJDESA-N 0 0 304.371 2.467 50 10 DECARN COc1ccc(N2CCN(C(=O)c3scnc3C)CC2)cc1 ZINC000046566533 424821215 /nfs/dbraw/zinc/82/12/15/424821215.db2.gz ATUJQDYXYHDUKK-UHFFFAOYSA-N 0 0 317.414 2.423 50 10 DECARN Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000004054609 181067491 /nfs/dbraw/zinc/06/74/91/181067491.db2.gz RCHJQSCBZLZYTN-UHFFFAOYSA-N 0 0 315.329 2.273 50 10 DECARN Cc1ccccc1/C=C1/SC(N2CCN(C)CC2)=NC1=O ZINC000075279339 355078559 /nfs/dbraw/zinc/07/85/59/355078559.db2.gz WITZDFIAAWHDEM-SDNWHVSQSA-N 0 0 301.415 2.213 50 10 DECARN O=C1NC(=S)NC(=O)C1=CNc1ccccc1-c1ccccc1 ZINC000006494001 181345850 /nfs/dbraw/zinc/34/58/50/181345850.db2.gz ODCXLKCPJNURFJ-UHFFFAOYSA-N 0 0 323.377 2.180 50 10 DECARN Cc1ccc([C@@H](C(=O)NCc2ccc(O)cc2O)N(C)C)cc1 ZINC000091435326 193054861 /nfs/dbraw/zinc/05/48/61/193054861.db2.gz BRICPXMRAVNEFQ-KRWDZBQOSA-N 0 0 314.385 2.325 50 10 DECARN CCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000020603744 182237174 /nfs/dbraw/zinc/23/71/74/182237174.db2.gz TVOXIHMBBOWEKY-QGZVFWFLSA-N 0 0 319.449 2.042 50 10 DECARN Cc1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1Cl ZINC000034926783 182744475 /nfs/dbraw/zinc/74/44/75/182744475.db2.gz LLTBXHATQMWXEG-VIFPVBQESA-N 0 0 314.819 2.494 50 10 DECARN COc1ccc(N=Cc2c(N)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000106348555 194199204 /nfs/dbraw/zinc/19/92/04/194199204.db2.gz GVRLBGUIJVWUIG-RVDMUPIBSA-N 0 0 308.341 2.310 50 10 DECARN Cc1nnc(NC(=O)NCc2ccc(N(C)C)c(F)c2)s1 ZINC000058515035 184121351 /nfs/dbraw/zinc/12/13/51/184121351.db2.gz KQCDCVIECPDSAV-UHFFFAOYSA-N 0 0 309.370 2.373 50 10 DECARN [N-]=[N+]=NCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000102575577 296597516 /nfs/dbraw/zinc/59/75/16/296597516.db2.gz LHGFQSHCZRMFMI-UHFFFAOYSA-N 0 0 300.318 2.323 50 10 DECARN CCCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000004757577 401727547 /nfs/dbraw/zinc/72/75/47/401727547.db2.gz PEYJFBYGIVHBQV-UHFFFAOYSA-N 0 0 321.377 2.442 50 10 DECARN COC(=O)CCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S ZINC000005719870 401730911 /nfs/dbraw/zinc/73/09/11/401730911.db2.gz YTGVJFATXPTHNX-DHZHZOJOSA-N 0 0 323.395 2.157 50 10 DECARN CC1(C)OC(=O)C(=Cc2cccn2-c2nccs2)C(=O)O1 ZINC000001390336 401706737 /nfs/dbraw/zinc/70/67/37/401706737.db2.gz DFGZSMHIFKITMW-UHFFFAOYSA-N 0 0 304.327 2.153 50 10 DECARN O=C1NN=C(C(F)(F)F)C1=CNCc1ccc(Cl)cc1 ZINC000013496705 401800843 /nfs/dbraw/zinc/80/08/43/401800843.db2.gz WJMPCDZDSDNJDC-RMKNXTFCSA-N 0 0 303.671 2.362 50 10 DECARN CN1c2ccccc2C(=O)N[C@H]1c1c[nH]nc1-c1cccnc1 ZINC000011034658 401772819 /nfs/dbraw/zinc/77/28/19/401772819.db2.gz HBQIJEQKMVIJBG-MRXNPFEDSA-N 0 0 305.341 2.350 50 10 DECARN CCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1O)C2=O ZINC000019323557 401821971 /nfs/dbraw/zinc/82/19/71/401821971.db2.gz PGRZKKGBLLDBOW-UHFFFAOYSA-N 0 0 316.401 2.016 50 10 biogenic DECARN Cc1ccc(OCC(=O)NCCc2ccc(O)c(O)c2)c(C)c1 ZINC000089614248 401954382 /nfs/dbraw/zinc/95/43/82/401954382.db2.gz XRAIRABESTYJBK-UHFFFAOYSA-N 0 0 315.369 2.452 50 10 DECARN COc1ccc(N2CCN([C@@H](C)c3nnc(C)o3)CC2)cc1 ZINC000071819419 402281535 /nfs/dbraw/zinc/28/15/35/402281535.db2.gz GYVMPQPTANVZQA-LBPRGKRZSA-N 0 0 302.378 2.270 50 10 DECARN Cc1cc(C(=O)NCCCC(N)=O)c(C)n1-c1ccc(C)cc1 ZINC000071851688 402288064 /nfs/dbraw/zinc/28/80/64/402288064.db2.gz IDCNWWUCLKAGAC-UHFFFAOYSA-N 0 0 313.401 2.398 50 10 DECARN CC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 ZINC000003641543 278125513 /nfs/dbraw/zinc/12/55/13/278125513.db2.gz HJWKHHJSEVMOKI-KRWDZBQOSA-N 0 0 324.384 2.370 50 10 DECARN N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC=NN21 ZINC000005340517 295023345 /nfs/dbraw/zinc/02/33/45/295023345.db2.gz FJAJNDQHDCPAKD-YRYWFDQNSA-N 0 0 324.321 2.042 50 10 DECARN COc1ccccc1[C@@H](Nn1cnnc1)c1cc(F)ccc1O ZINC000022018992 623334627 /nfs/dbraw/zinc/33/46/27/623334627.db2.gz IEWBKDPHAQLVOD-MRXNPFEDSA-N 0 0 314.320 2.465 50 10 DECARN CCC12CN3CC(CC)(CN(C1)C3c1ccc(O)c(O)c1)C2=O ZINC000019324320 282531005 /nfs/dbraw/zinc/53/10/05/282531005.db2.gz ATIVYVFFXXBZOZ-UHFFFAOYSA-N 0 0 316.401 2.103 50 10 DECARN CCOc1ccc(NC2=NC(=O)C(=CC(=O)OC)S2)cc1 ZINC000004561644 181124427 /nfs/dbraw/zinc/12/44/27/181124427.db2.gz QOIXWKKWHNDLIW-DHZHZOJOSA-N 0 0 306.343 2.184 50 10 DECARN CCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O ZINC000019322269 182115312 /nfs/dbraw/zinc/11/53/12/182115312.db2.gz QIWUZRLMUZFCGZ-UHFFFAOYSA-N 0 0 316.401 2.103 50 10 DECARN O=C1/C(=C/c2ccccc2)SC(=S)N1CN1CCOCC1 ZINC000019799059 182151512 /nfs/dbraw/zinc/15/15/12/182151512.db2.gz PCPGDHZLCBLCAF-RAXLEYEMSA-N 0 0 320.439 2.178 50 10 DECARN COc1ccc(N(CCC(N)=O)C[C@H](O)c2ccccc2)cc1 ZINC000008705056 401754944 /nfs/dbraw/zinc/75/49/44/401754944.db2.gz SLJRMAQWPQAOLP-KRWDZBQOSA-N 0 0 314.385 2.111 50 10 DECARN C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O ZINC000025757123 401836791 /nfs/dbraw/zinc/83/67/91/401836791.db2.gz ZUGCDOZAVASBQT-SLVREZFOSA-N 0 0 304.386 2.286 50 10 DECARN CN(C)[C@H](C(=O)NCc1ccc(O)cc1O)c1ccccc1F ZINC000095372687 402028899 /nfs/dbraw/zinc/02/88/99/402028899.db2.gz SWYUMVDTFNLJCA-INIZCTEOSA-N 0 0 318.348 2.156 50 10 DECARN CCC(CC)NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000057548020 402095064 /nfs/dbraw/zinc/09/50/64/402095064.db2.gz NBPINVZFWXGERA-UHFFFAOYSA-N 0 0 319.449 2.122 50 10 DECARN CC(=O)Nc1ccc(NC(C)=O)c2c1C(=O)c1ccccc1C2=O ZINC000004577185 275794462 /nfs/dbraw/zinc/79/44/62/275794462.db2.gz KPHHXNVVLVNAMV-UHFFFAOYSA-N 0 0 322.320 2.379 50 10 DECARN CCn1cc(C(=O)N2CCOc3ccc(N(C)C)cc3C2)cn1 ZINC000575540903 784252672 /nfs/dbraw/zinc/25/26/72/784252672.db2.gz HLOBNCYDWBOHPY-UHFFFAOYSA-N 0 0 314.389 2.004 50 10 DECARN Nc1ccc(CN(C2CC2)S(=O)(=O)c2ccccn2)cc1 ZINC000097094605 355701240 /nfs/dbraw/zinc/70/12/40/355701240.db2.gz WVSLSWRKUFEXEK-UHFFFAOYSA-N 0 0 303.387 2.017 50 10 DECARN CCc1nnc(N=CC2C(=O)OC3(CCCCC3)OC2=O)s1 ZINC000023127174 182349110 /nfs/dbraw/zinc/34/91/10/182349110.db2.gz PUKBLISFTOQOPM-UHFFFAOYSA-N 0 0 323.374 2.157 50 10 DECARN O=C(Cc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000013612857 134514005 /nfs/dbraw/zinc/51/40/05/134514005.db2.gz LXUFJBITJKLVNW-UHFFFAOYSA-N 0 0 310.397 2.382 50 10 DECARN COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc12 ZINC000005659751 401730442 /nfs/dbraw/zinc/73/04/42/401730442.db2.gz XVZYYUIDTQTPQX-UHFFFAOYSA-N 0 0 324.336 2.282 50 10 DECARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)ccc1O ZINC000000191852 401689491 /nfs/dbraw/zinc/68/94/91/401689491.db2.gz JOYOMAFSELZVOP-GFCCVEGCSA-N 0 0 310.737 2.237 50 10 DECARN Cc1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1 ZINC000000384289 401696115 /nfs/dbraw/zinc/69/61/15/401696115.db2.gz IYWAWMLPAXYKLU-UHFFFAOYSA-N 0 0 303.321 2.410 50 10 DECARN COc1ccc(N2CCN(C(=O)c3ccc(C)n3C)CC2)cc1 ZINC000008727487 401755727 /nfs/dbraw/zinc/75/57/27/401755727.db2.gz HKPDDVSPUGFJEU-UHFFFAOYSA-N 0 0 313.401 2.305 50 10 DECARN CN(C)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1 ZINC000008746908 401756254 /nfs/dbraw/zinc/75/62/54/401756254.db2.gz LHIUTVVSQWORGM-UHFFFAOYSA-N 0 0 304.415 2.372 50 10 DECARN CC(=O)NN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S ZINC000012379542 401784496 /nfs/dbraw/zinc/78/44/96/401784496.db2.gz JHWVHIUUGANPQU-XYOKQWHBSA-N 0 0 321.427 2.005 50 10 DECARN COc1ccc(N2CCN(c3cc(Cl)nc(N)n3)CC2)cc1 ZINC000040497759 401925635 /nfs/dbraw/zinc/92/56/35/401925635.db2.gz ZTWGRJOPWJUPBX-UHFFFAOYSA-N 0 0 319.796 2.047 50 10 DECARN CCOC1=NN(c2ccccc2)C(=O)C1=CNCc1ccncc1 ZINC000100250002 402140704 /nfs/dbraw/zinc/14/07/04/402140704.db2.gz HGQGRVWIHJVCJC-SSZFMOIBSA-N 0 0 322.368 2.452 50 10 DECARN COc1ccc(C2=NN(CCO)C(=O)/C2=C\c2ccccc2)cc1 ZINC000102411666 402166852 /nfs/dbraw/zinc/16/68/52/402166852.db2.gz ORIWFHPQCBUICE-LGMDPLHJSA-N 0 0 322.364 2.317 50 10 DECARN CN1c2ccccc2/C(=C/c2nc3ccccc3c(=O)n2C)C1=O ZINC000003901127 277216534 /nfs/dbraw/zinc/21/65/34/277216534.db2.gz OGIYQUBZUJJKRA-KAMYIIQDSA-N 0 0 317.348 2.451 50 10 DECARN COCCn1cnnc1[C@H](C)NCc1ccc(OC)c(C)c1 ZINC000952975849 792837522 /nfs/dbraw/zinc/83/75/22/792837522.db2.gz XURSWYODGBNGLO-ZDUSSCGKSA-N 0 0 304.394 2.092 50 10 DECARN COc1ccc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc1 ZINC000016184139 182036011 /nfs/dbraw/zinc/03/60/11/182036011.db2.gz LLAOIPTVWOEHLU-WJDWOHSUSA-N 0 0 308.337 2.465 50 10 DECARN CCN(Cc1nnnn1C1CC1)Cc1ccc(N(C)C)cc1 ZINC000044072497 183393589 /nfs/dbraw/zinc/39/35/89/183393589.db2.gz UKDCLOUKEVUMIW-UHFFFAOYSA-N 0 0 300.410 2.096 50 10 DECARN CC(=O)Oc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000004016081 401725286 /nfs/dbraw/zinc/72/52/86/401725286.db2.gz PAZMTMHZLAZJRP-UHFFFAOYSA-N 0 0 324.288 2.313 50 10 DECARN CC[C@@H](C)N1C(=O)C(=CNc2ccccc2F)C(=O)NC1=S ZINC000005817722 401730590 /nfs/dbraw/zinc/73/05/90/401730590.db2.gz KRWACLATOVIIHW-NCXKZPMSSA-N 0 0 321.377 2.163 50 10 DECARN CC1=NC(=S)N[C@H](c2ccccc2O)C1C(=O)OC(C)C ZINC000000123258 401688242 /nfs/dbraw/zinc/68/82/42/401688242.db2.gz ZXOAPVMSDDLYKO-CYBMUJFWSA-N 0 0 306.387 2.137 50 10 DECARN CN(C)c1ccc(CNC(=O)c2cnn3c2CCCC3)cc1F ZINC000126491540 401696977 /nfs/dbraw/zinc/69/69/77/401696977.db2.gz TUWZDUDFUOWGJI-UHFFFAOYSA-N 0 0 316.380 2.355 50 10 DECARN CN(C)c1ccc(CNC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1 ZINC000012550589 401788169 /nfs/dbraw/zinc/78/81/69/401788169.db2.gz KNIJSHHJYLSBEI-INIZCTEOSA-N 0 0 323.396 2.495 50 10 DECARN Cc1cc(CNCc2ccc(N3CCOCC3)c(F)c2)on1 ZINC000078553079 401855588 /nfs/dbraw/zinc/85/55/88/401855588.db2.gz SBGWIAALWDSHPR-UHFFFAOYSA-N 0 0 305.353 2.249 50 10 DECARN CCC[C@H](C)NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000039561419 401924583 /nfs/dbraw/zinc/92/45/83/401924583.db2.gz CUQYCLJGOCDMKX-HNNXBMFYSA-N 0 0 319.449 2.122 50 10 DECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cccc2ncccc21 ZINC000034926909 401894402 /nfs/dbraw/zinc/89/44/02/401894402.db2.gz DJMOOLRSLMJDNZ-NSHDSACASA-N 0 0 317.395 2.080 50 10 DECARN CCCCN(CC(N)=O)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000050145706 402025793 /nfs/dbraw/zinc/02/57/93/402025793.db2.gz OZEAFOCDQSQNIK-UHFFFAOYSA-N 0 0 312.797 2.336 50 10 DECARN C[C@@H]1CN(c2ccc(CNC(=O)C3CC3)cc2F)C[C@H](C)O1 ZINC000055529569 402083465 /nfs/dbraw/zinc/08/34/65/402083465.db2.gz ZGNRYCAZOFXTIV-TXEJJXNPSA-N 0 0 306.381 2.466 50 10 DECARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/N1CCOCC1 ZINC000101150144 402143935 /nfs/dbraw/zinc/14/39/35/402143935.db2.gz XWLXHYRKDTVNSW-GXDHUFHOSA-N 0 0 305.765 2.279 50 10 DECARN CCN(C)c1ccc(CNC(=O)CCn2cc(C)cn2)cc1F ZINC000078912082 185127677 /nfs/dbraw/zinc/12/76/77/185127677.db2.gz SXQSZRZABBXMRP-UHFFFAOYSA-N 0 0 318.396 2.493 50 10 DECARN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)C[N+]#N)cc1 ZINC000004869480 539327449 /nfs/dbraw/zinc/32/74/49/539327449.db2.gz KHKSOXMNYWMGSY-UHFFFAOYSA-N 0 0 315.354 2.279 50 10 DECARN COc1cc(C(=O)N[C@H](C)Cc2ccccc2)cc(OC)n1 ZINC000145940572 539520948 /nfs/dbraw/zinc/52/09/48/539520948.db2.gz GISTYMJZIXMMPZ-GFCCVEGCSA-N 0 0 300.358 2.460 50 10 DECARN CCOC(=O)N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000023624807 182364725 /nfs/dbraw/zinc/36/47/25/182364725.db2.gz TUBJQRGKYSBIBO-UHFFFAOYSA-N 0 0 304.390 2.155 50 10 DECARN CC(NC1CC1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000100397643 193799176 /nfs/dbraw/zinc/79/91/76/193799176.db2.gz GWOCEXGIDGWKIK-ZROIWOOFSA-N 0 0 300.318 2.343 50 10 DECARN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=Cc1ccc[nH]1 ZINC000001813892 284855621 /nfs/dbraw/zinc/85/56/21/284855621.db2.gz NMYDDDULJJBWCV-XFXZXTDPSA-N 0 0 303.387 2.385 50 10 DECARN CCOC(=O)CN(Cc1ccccc1O)C(=O)CCCCOC ZINC000521395816 257240888 /nfs/dbraw/zinc/24/08/88/257240888.db2.gz XVFUFIITIPSZLO-UHFFFAOYSA-N 0 0 323.389 2.101 50 10 DECARN CCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000002955749 401720441 /nfs/dbraw/zinc/72/04/41/401720441.db2.gz CNMOXNZBEIPKJJ-UHFFFAOYSA-N 0 0 322.748 2.173 50 10 DECARN COC(=O)CN1C(=O)/C(=C\c2sccc2C)SC1=S ZINC000001238556 401704787 /nfs/dbraw/zinc/70/47/87/401704787.db2.gz PUFOOHMCUGQYKW-WEVVVXLNSA-N 0 0 313.425 2.431 50 10 DECARN CN1C(=O)/C(=C/c2coc3ccc(O)cc3c2=O)SC1=S ZINC000002357442 401713461 /nfs/dbraw/zinc/71/34/61/401713461.db2.gz ABPXOFUKBSBSGA-WCIBSUBMSA-N 0 0 319.363 2.330 50 10 DECARN CN(C)c1ccc(CNC(=O)c2cc(-c3cccnc3)n[nH]2)cc1 ZINC000075441624 401760023 /nfs/dbraw/zinc/76/00/23/401760023.db2.gz NACYBFHNNVTUCF-UHFFFAOYSA-N 0 0 321.384 2.468 50 10 DECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccncc1 ZINC000010906794 401772334 /nfs/dbraw/zinc/77/23/34/401772334.db2.gz ONWWCUVYNRVIPY-UHFFFAOYSA-N 0 0 311.385 2.190 50 10 DECARN Cc1ccc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)cc1 ZINC000019940063 401822781 /nfs/dbraw/zinc/82/27/81/401822781.db2.gz GJRZEJOBVATPBF-SDNWHVSQSA-N 0 0 301.415 2.213 50 10 DECARN CN(C)[C@@H](C(=O)NCc1ccc(O)cc1O)c1cccc(F)c1 ZINC000095354942 402027271 /nfs/dbraw/zinc/02/72/71/402027271.db2.gz JGPBNXRIGLWBKH-MRXNPFEDSA-N 0 0 318.348 2.156 50 10 DECARN O=C1NN=C(C(F)(F)F)C1=CNCc1ccc(Cl)cc1 ZINC000095932660 402034763 /nfs/dbraw/zinc/03/47/63/402034763.db2.gz WJMPCDZDSDNJDC-TWGQIWQCSA-N 0 0 303.671 2.362 50 10 DECARN O=C1OCCN1CCN1CCCc2cc(OC(F)F)ccc21 ZINC000065597624 402126433 /nfs/dbraw/zinc/12/64/33/402126433.db2.gz KWFBYHWASPUSNJ-UHFFFAOYSA-N 0 0 312.316 2.493 50 10 DECARN COc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000025747585 286325560 /nfs/dbraw/zinc/32/55/60/286325560.db2.gz IXSBQGSNUOOPPV-UHFFFAOYSA-N 0 0 314.345 2.325 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccncc3)S2)C[C@@H](C)O1 ZINC000033560097 296971556 /nfs/dbraw/zinc/97/15/56/296971556.db2.gz LBTGLQQURCGEBX-AHCVXCRNSA-N 0 0 303.387 2.161 50 10 DECARN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1O ZINC000001061608 180844630 /nfs/dbraw/zinc/84/46/30/180844630.db2.gz WPWMOCDYLDVBRD-POHAHGRESA-N 0 0 311.384 2.240 50 10 DECARN Cc1cc(C(=O)OCC(=O)N(C)C)c(C)n1-c1ccc(F)cc1 ZINC000003341860 181008562 /nfs/dbraw/zinc/00/85/62/181008562.db2.gz UBASAKWAWFZWGG-UHFFFAOYSA-N 0 0 318.348 2.478 50 10 DECARN CCCCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000003460787 181023015 /nfs/dbraw/zinc/02/30/15/181023015.db2.gz RZILZHYTWDQRFT-UHFFFAOYSA-N 0 0 316.357 2.299 50 10 DECARN O=C1c2cccc([N+](=O)[O-])c2C(=O)c2ccc3nsnc3c21 ZINC000075260406 355077013 /nfs/dbraw/zinc/07/70/13/355077013.db2.gz IHFDKZOARSNVDF-UHFFFAOYSA-N 0 0 311.278 2.375 50 10 DECARN CC(NCCO)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000004999675 181188211 /nfs/dbraw/zinc/18/82/11/181188211.db2.gz UIZMGJOIYDJEFK-VKAVYKQESA-N 0 0 321.380 2.293 50 10 DECARN CCCN(CCO)c1ccc(OC)c2c(N)nc(Cl)nc12 ZINC000170610854 355989258 /nfs/dbraw/zinc/98/92/58/355989258.db2.gz CEUDJDRVMNRBGF-UHFFFAOYSA-N 0 0 310.785 2.083 50 10 DECARN CNC(=O)CSc1ncc(-c2ccccc2)n1CCOC ZINC000044085855 183394382 /nfs/dbraw/zinc/39/43/82/183394382.db2.gz VTSRXSGXILWGGG-UHFFFAOYSA-N 0 0 305.403 2.035 50 10 DECARN Cc1nn(C)c(C)c1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000058406959 184114053 /nfs/dbraw/zinc/11/40/53/184114053.db2.gz ZOHXPUPGGAIOLO-UHFFFAOYSA-N 0 0 300.406 2.375 50 10 DECARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(Br)cc1 ZINC000000445859 401698371 /nfs/dbraw/zinc/69/83/71/401698371.db2.gz BWPVJJIZLFRNTD-XFFZJAGNSA-N 0 0 322.158 2.409 50 10 DECARN CC(C)=C1SC(=S)N(CC(=O)Nc2ccc(O)cc2)C1=O ZINC000010386589 401770544 /nfs/dbraw/zinc/77/05/44/401770544.db2.gz RYRJPDGLYMWCSF-UHFFFAOYSA-N 0 0 322.411 2.485 50 10 DECARN COc1cc(C=C2SC(=S)NC2=O)cc(OC)c1OC ZINC000012339010 401783634 /nfs/dbraw/zinc/78/36/34/401783634.db2.gz DIAAFVBEJDBJAC-POHAHGRESA-N 0 0 311.384 2.201 50 10 DECARN NC(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000036396797 401905475 /nfs/dbraw/zinc/90/54/75/401905475.db2.gz NYYRFXGCVGGOLW-UHFFFAOYSA-N 0 0 323.396 2.316 50 10 DECARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1n[nH]cc1[N+](=O)[O-] ZINC000095978109 402040685 /nfs/dbraw/zinc/04/06/85/402040685.db2.gz OSHIZGXNNVGWDF-UHFFFAOYSA-N 0 0 317.349 2.046 50 10 DECARN Cc1nnc([C@@H](C)N(C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978521 402041070 /nfs/dbraw/zinc/04/10/70/402041070.db2.gz SNCFWEFGVGMOEE-CYBMUJFWSA-N 0 0 316.405 2.408 50 10 DECARN Cn1cc(/C=C\C(=O)NCc2ccc3c(c2)CCCN3C)cn1 ZINC000096187968 402066311 /nfs/dbraw/zinc/06/63/11/402066311.db2.gz ZOEMUFSINVJTCR-VURMDHGXSA-N 0 0 310.401 2.132 50 10 DECARN O=C(CN1CCN(c2ccccc2)CC1)c1ccc(O)c(O)c1 ZINC000071328740 402272673 /nfs/dbraw/zinc/27/26/73/402272673.db2.gz SUAZIJJQVNCDHZ-UHFFFAOYSA-N 0 0 312.369 2.103 50 10 DECARN CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(C)=O)cc1C2=O ZINC000004713053 277084091 /nfs/dbraw/zinc/08/40/91/277084091.db2.gz SDSHBEGQFSNUNA-UHFFFAOYSA-N 0 0 322.320 2.379 50 10 DECARN CN1C(=O)C(=Cc2c(Cl)cccc2Cl)C(=O)N(C)C1=O ZINC000003189329 289790621 /nfs/dbraw/zinc/79/06/21/289790621.db2.gz BCMJMLBXQZCTGM-UHFFFAOYSA-N 0 0 313.140 2.427 50 10 DECARN O=C1/C(=C\c2ccccn2)SC(=S)N1C[C@@H]1CCCO1 ZINC000096019592 641495819 /nfs/dbraw/zinc/49/58/19/641495819.db2.gz UNCJSBXAVQDULX-SERMCNLOSA-N 0 0 306.412 2.462 50 10 DECARN CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1 ZINC000095405729 185355675 /nfs/dbraw/zinc/35/56/75/185355675.db2.gz RGLRMVKAEZBCAJ-UHFFFAOYSA-N 0 0 312.373 2.256 50 10 DECARN CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000004516845 181119051 /nfs/dbraw/zinc/11/90/51/181119051.db2.gz PVAQFGFLHOQWLM-GXDHUFHOSA-N 0 0 310.357 2.402 50 10 DECARN CN1CCc2ccc(C(=O)NCCc3ccc(O)c(O)c3)cc21 ZINC000097373591 355703811 /nfs/dbraw/zinc/70/38/11/355703811.db2.gz FRJPLPUCDQMWPF-UHFFFAOYSA-N 0 0 312.369 2.063 50 10 DECARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2nccn(C)c2=O)cc1 ZINC000080793796 192191011 /nfs/dbraw/zinc/19/10/11/192191011.db2.gz MMLBCFKIZTWSQR-UHFFFAOYSA-N 0 0 322.368 2.440 50 10 DECARN Cc1cc(C)n(CCC(=O)NCc2ccc(N(C)C)cc2)n1 ZINC000020989307 182257669 /nfs/dbraw/zinc/25/76/69/182257669.db2.gz LXBDJPAKVIVUHY-UHFFFAOYSA-N 0 0 300.406 2.272 50 10 DECARN COC(=O)COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000039402849 183018238 /nfs/dbraw/zinc/01/82/38/183018238.db2.gz XNDBLANARJESOT-YRNVUSSQSA-N 0 0 323.395 2.069 50 10 DECARN CNC(=O)CSc1ncc(-c2ccc(C)cc2)n1CCOC ZINC000044085902 183394491 /nfs/dbraw/zinc/39/44/91/183394491.db2.gz SMGJOXLELQOBNY-UHFFFAOYSA-N 0 0 319.430 2.343 50 10 DECARN COc1ccc2c(c1)CCCN2CC(=O)Nc1cc(C)on1 ZINC000009117633 134491925 /nfs/dbraw/zinc/49/19/25/134491925.db2.gz LGNXUKLWJQBBBX-UHFFFAOYSA-N 0 0 301.346 2.383 50 10 DECARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000000433959 401698156 /nfs/dbraw/zinc/69/81/56/401698156.db2.gz CVVMLFWUNMQWGQ-UHFFFAOYSA-N 0 0 307.327 2.225 50 10 DECARN O=C1/C(=C/c2cccs2)SC(=S)N1N1CCOCC1 ZINC000002241488 401712876 /nfs/dbraw/zinc/71/28/76/401712876.db2.gz FJVNTOBZEDSFDT-NTMALXAHSA-N 0 0 312.441 2.197 50 10 DECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000009334735 401761744 /nfs/dbraw/zinc/76/17/44/401761744.db2.gz XIMAWNGTXNERJS-UHFFFAOYSA-N 0 0 316.313 2.000 50 10 DECARN COC(=O)CCCN1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000012544083 401787805 /nfs/dbraw/zinc/78/78/05/401787805.db2.gz JAJSIANHCPCOMT-PKNBQFBNSA-N 0 0 322.411 2.236 50 10 DECARN Cc1c(C)c(=O)oc2c(C)c([O-])c(C[NH+]3CCN(C)CC3)cc12 ZINC000020412213 401823942 /nfs/dbraw/zinc/82/39/42/401823942.db2.gz XWODARNIAWIHSE-UHFFFAOYSA-N 0 0 316.401 2.171 50 10 DECARN O=C1NN=C(C(F)(F)F)C1=CNCc1ccccc1Cl ZINC000100408807 402141316 /nfs/dbraw/zinc/14/13/16/402141316.db2.gz VGANXPBHMNRFFE-SOFGYWHQSA-N 0 0 303.671 2.362 50 10 DECARN Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000004036427 181066056 /nfs/dbraw/zinc/06/60/56/181066056.db2.gz RRWYXVVIKNMSAE-UHFFFAOYSA-N 0 0 308.315 2.410 50 10 DECARN O=C(NN1C(=O)CSC1=S)C12CC3CC(CC(C3)C1)C2 ZINC000005203306 181216179 /nfs/dbraw/zinc/21/61/79/181216179.db2.gz ZIFOQLMUVLPGEM-UHFFFAOYSA-N 0 0 310.444 2.094 50 10 DECARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N(C)C)cc1 ZINC000005643725 181267137 /nfs/dbraw/zinc/26/71/37/181267137.db2.gz OSGMALINSFVHSX-UHFFFAOYSA-N 0 0 300.358 2.339 50 10 DECARN O=C(/C=C\c1cccnc1)NCc1ccc(N2CCOCC2)cc1 ZINC000096310178 193612859 /nfs/dbraw/zinc/61/28/59/193612859.db2.gz VDDSEIYMQYMJEM-YVMONPNESA-N 0 0 323.396 2.248 50 10 DECARN Nc1nc2c(c(-c3cccnc3)n1)CN(Cc1ccccc1O)C2 ZINC000065425264 184343069 /nfs/dbraw/zinc/34/30/69/184343069.db2.gz 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/nfs/dbraw/zinc/70/49/87/355704987.db2.gz ZNNGBEGIJURURD-LLVKDONJSA-N 0 0 300.358 2.416 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCCNC(=O)OC ZINC000078697564 191913172 /nfs/dbraw/zinc/91/31/72/191913172.db2.gz XXNPDDCDCPVPOQ-UHFFFAOYSA-N 0 0 308.378 2.267 50 10 DECARN Cn1cc(CNC(=O)c2cccc(O)c2O)c(-c2ccccc2)n1 ZINC000193159041 356223032 /nfs/dbraw/zinc/22/30/32/356223032.db2.gz CJWYEVFBBYKUNL-UHFFFAOYSA-N 0 0 323.352 2.428 50 10 DECARN COc1ccc2c(c1)CCN2Cc1cc(=O)n2ccsc2n1 ZINC000058934270 184132397 /nfs/dbraw/zinc/13/23/97/184132397.db2.gz AUWJUPCAYXDNAU-UHFFFAOYSA-N 0 0 313.382 2.327 50 10 DECARN O=C(CC[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-])N1CCCCCC1 ZINC000071792580 184842349 /nfs/dbraw/zinc/84/23/49/184842349.db2.gz NRFOPTBGKJYEHS-UHFFFAOYSA-N 0 0 321.377 2.183 50 10 DECARN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(O)c(O)c2)[NH2+]1 ZINC000000095976 401688046 /nfs/dbraw/zinc/68/80/46/401688046.db2.gz LNQLXMJBKUUMHY-CJNGLKHVSA-N 0 0 324.336 2.267 50 10 biogenic DECARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)CC)cc1 ZINC000000182773 401689729 /nfs/dbraw/zinc/68/97/29/401689729.db2.gz WNWBRPAUERVSQI-OAHLLOKOSA-N 0 0 317.389 2.334 50 10 DECARN COc1ccc(N2CCN(C(=O)c3ccccc3N)CC2)cc1 ZINC000000386719 401696397 /nfs/dbraw/zinc/69/63/97/401696397.db2.gz XRRJWBZNFFRWBK-UHFFFAOYSA-N 0 0 311.385 2.240 50 10 DECARN CCOC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1CC(=O)OC ZINC000010493869 401770588 /nfs/dbraw/zinc/77/05/88/401770588.db2.gz YOXQKXHBAGEVID-GDNBJRDFSA-N 0 0 320.320 2.402 50 10 DECARN COc1cc(/C=C2\SC(N3CCCC3)=NC2=O)ccc1O ZINC000012436534 401785566 /nfs/dbraw/zinc/78/55/66/401785566.db2.gz TTXLVZDOGASQDD-LCYFTJDESA-N 0 0 304.371 2.467 50 10 DECARN NC(=O)c1cccnc1N1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000024055978 401829220 /nfs/dbraw/zinc/82/92/20/401829220.db2.gz FAKAJPOSRIGKOF-UHFFFAOYSA-N 0 0 319.368 2.351 50 10 DECARN COc1ccc(N2CCC(N(C)C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000065608956 402126970 /nfs/dbraw/zinc/12/69/70/402126970.db2.gz SMOTXEWCYUIFFO-QGZVFWFLSA-N 0 0 318.417 2.301 50 10 DECARN O=C(CC1CCCC1)N1CCN(C(=O)C2=CC(=O)CS2)CC1 ZINC000101072632 424846651 /nfs/dbraw/zinc/84/66/51/424846651.db2.gz CXPXHRFAJRICMZ-UHFFFAOYSA-N 0 0 322.430 2.318 50 10 DECARN CC1=CC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N2O1 ZINC000013638128 276178177 /nfs/dbraw/zinc/17/81/77/276178177.db2.gz YSVKZGVYOAAPJA-KWCXCCSBSA-N 0 0 321.292 2.243 50 10 DECARN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(O)c(O)c2)[NH2+]1 ZINC000000095979 280071132 /nfs/dbraw/zinc/07/11/32/280071132.db2.gz LNQLXMJBKUUMHY-BBRMVZONSA-N 0 0 324.336 2.267 50 10 biogenic DECARN COc1ccc(N2CCN(c3cc(C)nc4ccnn43)CC2)cc1 ZINC000072137037 191046741 /nfs/dbraw/zinc/04/67/41/191046741.db2.gz BMYIMHMJAFYCLP-UHFFFAOYSA-N 0 0 323.400 2.373 50 10 DECARN COc1ccccc1[C@H](Nn1cnnc1)c1cccc(F)c1O ZINC000022018998 354052052 /nfs/dbraw/zinc/05/20/52/354052052.db2.gz SPXZWCAJRKSTBG-HNNXBMFYSA-N 0 0 314.320 2.465 50 10 DECARN CC[C@@H](C)Cn1c(=O)[nH]nc1Sc1ncc([N+](=O)[O-])s1 ZINC000004394902 181106581 /nfs/dbraw/zinc/10/65/81/181106581.db2.gz WHICRIRVDPLYJQ-ZCFIWIBFSA-N 0 0 315.380 2.133 50 10 DECARN Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000005342776 181231878 /nfs/dbraw/zinc/23/18/78/181231878.db2.gz VHXNJKCCJUHBCW-UHFFFAOYSA-N 0 0 308.315 2.410 50 10 DECARN CCN1C(=O)/C(=C\c2ccc(C(=O)OC)n2C)SC1=S ZINC000585135907 357336777 /nfs/dbraw/zinc/33/67/77/357336777.db2.gz HZRYZTRVOGKVNY-JXMROGBWSA-N 0 0 310.400 2.033 50 10 DECARN CN1C(=O)C(=Cc2ccccc2C(F)(F)F)C(=O)N(C)C1=O ZINC000003205233 401722388 /nfs/dbraw/zinc/72/23/88/401722388.db2.gz OIUADHLXMNLLSV-UHFFFAOYSA-N 0 0 312.247 2.139 50 10 DECARN CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)C1=O ZINC000003243023 401722982 /nfs/dbraw/zinc/72/29/82/401722982.db2.gz FHBOSCDFSNZXHW-UHFFFAOYSA-N 0 0 312.247 2.139 50 10 DECARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000000434424 401698060 /nfs/dbraw/zinc/69/80/60/401698060.db2.gz BDWSLWDHUGVIMC-LCYFTJDESA-N 0 0 317.341 2.006 50 10 DECARN CCN(CC)c1ccc(/C=C2/NC(=O)N(CC)C2=O)c(OC)c1 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KEZSSFMVCGIJMN-MRXNPFEDSA-N 0 0 314.341 2.311 50 10 DECARN COc1cccc(CNC(=O)NCCc2ccccc2)c1O ZINC000058330534 184106199 /nfs/dbraw/zinc/10/61/99/184106199.db2.gz IEXSYVPXDLJGOP-UHFFFAOYSA-N 0 0 300.358 2.443 50 10 DECARN CCN(CC)S(=O)(=O)N(CC)Cc1ccc(N(C)C)cc1 ZINC000058557344 184122222 /nfs/dbraw/zinc/12/22/22/184122222.db2.gz SVSJIDFCINLOEU-UHFFFAOYSA-N 0 0 313.467 2.161 50 10 DECARN COC(=O)C1=C(C)NC(=O)N[C@H]1c1c(O)ccc2ccccc21 ZINC000000284076 401693653 /nfs/dbraw/zinc/69/36/53/401693653.db2.gz QMEOVZJDOROKDD-OAHLLOKOSA-N 0 0 312.325 2.346 50 10 DECARN CCN1C(=O)/C(=C/c2cc(C)n(C3CC3)c2C)C(=O)NC1=S ZINC000000555541 401700971 /nfs/dbraw/zinc/70/09/71/401700971.db2.gz VZNMMPBFRBGRTJ-MDWZMJQESA-N 0 0 317.414 2.086 50 10 DECARN CN1C(=O)C(=Cc2cccc(Cl)c2Cl)C(=O)N(C)C1=O ZINC000002831776 401719144 /nfs/dbraw/zinc/71/91/44/401719144.db2.gz PQOYIRDHBNHONP-UHFFFAOYSA-N 0 0 313.140 2.427 50 10 DECARN CN(C)c1ccc(CNC(=O)CN2CCc3ccccc3C2)cc1 ZINC000012534282 401787586 /nfs/dbraw/zinc/78/75/86/401787586.db2.gz SNMDTCZBIMILPM-UHFFFAOYSA-N 0 0 323.440 2.427 50 10 DECARN COc1ccc(N2CCCN(Cc3nc(C)no3)CC2)cc1 ZINC000052466819 402043053 /nfs/dbraw/zinc/04/30/53/402043053.db2.gz LPMUUNUEZVQDQB-UHFFFAOYSA-N 0 0 302.378 2.099 50 10 DECARN CCCCN(C)S(=O)(=O)NCCCSc1nccs1 ZINC000069658480 402237361 /nfs/dbraw/zinc/23/73/61/402237361.db2.gz NFEDTQGWXXNLRV-UHFFFAOYSA-N 0 0 323.509 2.192 50 10 DECARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000019566613 301068424 /nfs/dbraw/zinc/06/84/24/301068424.db2.gz WBYAFENTWYUJID-VXGBXAGGSA-N 0 0 303.358 2.416 50 10 biogenic DECARN COc1ccc(CCN2C(=O)[C@H](C)SC2=S)cc1OC ZINC000003615840 353992599 /nfs/dbraw/zinc/99/25/99/353992599.db2.gz VJCUUIJOMOFSRV-VIFPVBQESA-N 0 0 311.428 2.495 50 10 DECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCCC(C)C ZINC000004089781 181071893 /nfs/dbraw/zinc/07/18/93/181071893.db2.gz XOJWWMKOYKYTKU-UHFFFAOYSA-N 0 0 319.357 2.217 50 10 biogenic DECARN CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000004123239 181076763 /nfs/dbraw/zinc/07/67/63/181076763.db2.gz GSRMLMZCNOEXDW-UHFFFAOYSA-N 0 0 311.341 2.095 50 10 DECARN CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000017729070 182085364 /nfs/dbraw/zinc/08/53/64/182085364.db2.gz UWGKOXLKMHPSTG-UHFFFAOYSA-N 0 0 303.387 2.287 50 10 DECARN CCCCCN1C(=O)/C(=C/N2CCOCC2)SC1=S ZINC000035485328 182778152 /nfs/dbraw/zinc/77/81/52/182778152.db2.gz XGGBEOQMGPYQFM-KHPPLWFESA-N 0 0 300.449 2.211 50 10 DECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2F)o1 ZINC000000082365 401687824 /nfs/dbraw/zinc/68/78/24/401687824.db2.gz KNNSZJMQBNVGHU-UHFFFAOYSA-N 0 0 316.313 2.000 50 10 DECARN Cc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1 ZINC000000082850 401687923 /nfs/dbraw/zinc/68/79/23/401687923.db2.gz GJRZEJOBVATPBF-KAMYIIQDSA-N 0 0 301.415 2.213 50 10 DECARN CN(C)c1ccc(/C=C/C(=O)NC(=O)c2ccccc2O)cc1 ZINC000000177332 401688884 /nfs/dbraw/zinc/68/88/84/401688884.db2.gz OUOXWGOIQRXHGN-FMIVXFBMSA-N 0 0 310.353 2.428 50 10 biogenic DECARN CCOC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001799868 401711218 /nfs/dbraw/zinc/71/12/18/401711218.db2.gz RWWQKWATJKMLLI-FLIBITNWSA-N 0 0 307.396 2.451 50 10 DECARN COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1O ZINC000012416513 401785249 /nfs/dbraw/zinc/78/52/49/401785249.db2.gz WPWMOCDYLDVBRD-UXBLZVDNSA-N 0 0 311.384 2.240 50 10 DECARN CSc1ccc(/C=C2/SC(N(C)CCO)=NC2=O)cc1 ZINC000012949735 401794320 /nfs/dbraw/zinc/79/43/20/401794320.db2.gz QOPBKGZWQSGRGT-FMIVXFBMSA-N 0 0 308.428 2.303 50 10 DECARN O[C@@H](Cn1cccn1)CN1CCCc2cc(OC(F)F)ccc21 ZINC000095381621 402030546 /nfs/dbraw/zinc/03/05/46/402030546.db2.gz KKPDFEJQBYXXDS-CYBMUJFWSA-N 0 0 323.343 2.298 50 10 DECARN CN(C)c1ccc(CNC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1 ZINC000583649356 405779820 /nfs/dbraw/zinc/77/98/20/405779820.db2.gz LNXHPCFRXAXIAH-UHFFFAOYSA-N 0 0 309.373 2.401 50 10 DECARN CCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000002283908 276145474 /nfs/dbraw/zinc/14/54/74/276145474.db2.gz CGNHAJMGLKGCOB-KHPPLWFESA-N 0 0 304.396 2.254 50 10 DECARN CN1CC[NH+](Cc2c([O-])ccc3c4ccccc4c(=O)oc32)CC1 ZINC000019789535 277108913 /nfs/dbraw/zinc/10/89/13/277108913.db2.gz NWHFPTVSFCZSAL-UHFFFAOYSA-N 0 0 324.380 2.399 50 10 DECARN Cc1ccc(N2NC(=O)/C(=C/c3ccc(O)cc3)C2=O)cc1C ZINC000004997334 280884479 /nfs/dbraw/zinc/88/44/79/280884479.db2.gz TYKCJFNBZINZHH-YBEGLDIGSA-N 0 0 308.337 2.470 50 10 DECARN COC1CCN(c2ccc(Cn3ccnc3[N+](=O)[O-])cc2)CC1 ZINC000863949121 686599833 /nfs/dbraw/zinc/59/98/33/686599833.db2.gz IZLFNZJQEOBKTN-UHFFFAOYSA-N 0 0 316.361 2.455 50 10 DECARN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)CCCO2 ZINC000095471139 185372670 /nfs/dbraw/zinc/37/26/70/185372670.db2.gz BGBRYPCPBMJADT-FOWTUZBSSA-N 0 0 320.348 2.473 50 10 DECARN Cn1ccc2c1nccc2-c1cncc(C(=O)N2CCCC2)n1 ZINC000072166932 191066723 /nfs/dbraw/zinc/06/67/23/191066723.db2.gz YXWMHACAPYTRDU-UHFFFAOYSA-N 0 0 307.357 2.266 50 10 DECARN COc1ccc(O)c([C@H](C)NC(=O)Cc2c(C)n[nH]c2C)c1 ZINC000188449725 356214718 /nfs/dbraw/zinc/21/47/18/356214718.db2.gz BDZIFECQBDHYPS-VIFPVBQESA-N 0 0 303.362 2.161 50 10 DECARN CCN(CC)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000000182980 401689510 /nfs/dbraw/zinc/68/95/10/401689510.db2.gz KAGGUGYOLGZPGB-HNNXBMFYSA-N 0 0 317.389 2.334 50 10 DECARN CC(C)n1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000000566642 401701118 /nfs/dbraw/zinc/70/11/18/401701118.db2.gz NGZKAGREPFJFHC-UHFFFAOYSA-N 0 0 313.382 2.137 50 10 DECARN CN(C)[C@H](C(=O)NCc1ccc(O)cc1O)c1cccc(F)c1 ZINC000095354941 402026796 /nfs/dbraw/zinc/02/67/96/402026796.db2.gz JGPBNXRIGLWBKH-INIZCTEOSA-N 0 0 318.348 2.156 50 10 DECARN CC[C@@H](NC(=O)[C@@H](C)N1CCSCC1)c1ccccc1O ZINC000095976930 402040523 /nfs/dbraw/zinc/04/05/23/402040523.db2.gz RAKOZVPKWARMHI-TZMCWYRMSA-N 0 0 308.447 2.397 50 10 DECARN Cc1noc(C)c1CCCNC(=O)c1ccc(C)c(O)c1O ZINC000097059723 402104107 /nfs/dbraw/zinc/10/41/07/402104107.db2.gz BFNYYBBWHSMCAX-UHFFFAOYSA-N 0 0 304.346 2.374 50 10 DECARN Cc1c2c(ccc1Cl)C(=C1SC(=S)NC1=O)C(=O)N2 ZINC000012372440 280259912 /nfs/dbraw/zinc/25/99/12/280259912.db2.gz JDKYCBGMRJNHBE-VQHVLOKHSA-N 0 0 310.787 2.460 50 10 DECARN COc1ccc(N2CCN(c3nccnc3Cl)CC2)cc1 ZINC000040478745 536704186 /nfs/dbraw/zinc/70/41/86/536704186.db2.gz JIHGMIGGKKBLJC-UHFFFAOYSA-N 0 0 304.781 2.465 50 10 DECARN CCNC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000003317900 181004633 /nfs/dbraw/zinc/00/46/33/181004633.db2.gz MHEPFTDLZHRYOH-UHFFFAOYSA-N 0 0 300.358 2.387 50 10 DECARN CCC(=O)OCOc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000004984637 181184332 /nfs/dbraw/zinc/18/43/32/181184332.db2.gz UDMYXWOOPURAMK-XFFZJAGNSA-N 0 0 323.395 2.465 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccccc3O)S2)C[C@@H](C)O1 ZINC000005696379 181273719 /nfs/dbraw/zinc/27/37/19/181273719.db2.gz WXAKZNMWICFPFG-PRRORJFTSA-N 0 0 318.398 2.472 50 10 DECARN CN(C)C(=O)CN1CCCc2cc(OC(F)(F)F)ccc21 ZINC000097287116 193703056 /nfs/dbraw/zinc/70/30/56/193703056.db2.gz GYXCLIPUSKOVGG-UHFFFAOYSA-N 0 0 302.296 2.426 50 10 DECARN CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)NC ZINC000044085626 183394140 /nfs/dbraw/zinc/39/41/40/183394140.db2.gz ARBVGSZISBOTAZ-UHFFFAOYSA-N 0 0 305.403 2.417 50 10 DECARN Cc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)c(O)c1O ZINC000058161298 184082894 /nfs/dbraw/zinc/08/28/94/184082894.db2.gz RIFQEEIQLHLZAK-SNVBAGLBSA-N 0 0 307.346 2.010 50 10 DECARN O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 ZINC000003268487 401723396 /nfs/dbraw/zinc/72/33/96/401723396.db2.gz HQHXRMJIXIKUNY-UHFFFAOYSA-N 0 0 313.281 2.494 50 10 DECARN O=C(NN1C(=O)CSC1=S)c1cccc2ccccc21 ZINC000001465645 401707674 /nfs/dbraw/zinc/70/76/74/401707674.db2.gz SPDNKWNEGGASQR-UHFFFAOYSA-N 0 0 302.380 2.345 50 10 DECARN COCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000002673072 401716476 /nfs/dbraw/zinc/71/64/76/401716476.db2.gz WVIMAPLUBAIUDB-GHXNOFRVSA-N 0 0 323.395 2.263 50 10 DECARN CC[C@@H](C)N1C(=O)C(=CNc2ccc(F)cc2)C(=O)NC1=S ZINC000009288216 401761115 /nfs/dbraw/zinc/76/11/15/401761115.db2.gz SIHMCNQLGUFWBM-ZPBHHCQCSA-N 0 0 321.377 2.163 50 10 DECARN CCc1nnsc1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000027380182 401845191 /nfs/dbraw/zinc/84/51/91/401845191.db2.gz ZFJGPCIAYDJFJO-UHFFFAOYSA-N 0 0 304.419 2.439 50 10 DECARN COc1ccc(N2CCN(c3cc(=S)[nH]cn3)CC2)cc1 ZINC000033268138 401890406 /nfs/dbraw/zinc/89/04/06/401890406.db2.gz LLYPUPDHVUHZPH-UHFFFAOYSA-N 0 0 302.403 2.474 50 10 DECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccccc1Cl ZINC000034926772 401894379 /nfs/dbraw/zinc/89/43/79/401894379.db2.gz WRGDYDXZXJONIS-MRVPVSSYSA-N 0 0 300.792 2.185 50 10 DECARN O[C@H](Cn1cccn1)CN1CCCc2cc(OC(F)F)ccc21 ZINC000095381622 402030356 /nfs/dbraw/zinc/03/03/56/402030356.db2.gz KKPDFEJQBYXXDS-ZDUSSCGKSA-N 0 0 323.343 2.298 50 10 DECARN COCC1=NNC(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000095921750 402034688 /nfs/dbraw/zinc/03/46/88/402034688.db2.gz RXMMHDHTEPBBGK-BJMVGYQFSA-N 0 0 300.145 2.421 50 10 DECARN Cc1cc(CN(C)Cc2cc(=O)oc3cc(O)c(O)cc23)no1 ZINC000097049058 402103043 /nfs/dbraw/zinc/10/30/43/402103043.db2.gz KEOAKGMRPFRIPP-UHFFFAOYSA-N 0 0 316.313 2.133 50 10 DECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1 ZINC000017029253 280281585 /nfs/dbraw/zinc/28/15/85/280281585.db2.gz FOPCKFPCCBEILD-UHFFFAOYSA-N 0 0 317.189 2.265 50 10 DECARN CCSC1=NSC2=NC(=O)/C(=C\c3cccnc3)C(=N)N12 ZINC000003894884 181053693 /nfs/dbraw/zinc/05/36/93/181053693.db2.gz SSDXFKJPFWMTDF-OAOWJTDASA-N 0 0 317.399 2.411 50 10 DECARN CCOC(=O)[C@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000004989022 181185838 /nfs/dbraw/zinc/18/58/38/181185838.db2.gz AYGPNTYYTYMSKS-NSHDSACASA-N 0 0 308.334 2.076 50 10 DECARN COC(=O)CCCN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000012549651 181774837 /nfs/dbraw/zinc/77/48/37/181774837.db2.gz JDKMXFGZVACNQI-DHZHZOJOSA-N 0 0 322.411 2.236 50 10 DECARN CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OC(C)(C)C ZINC000034235413 182730986 /nfs/dbraw/zinc/73/09/86/182730986.db2.gz YGUWRFUPGXSHNX-ZDUSSCGKSA-N 0 0 308.378 2.268 50 10 DECARN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(O)c(O)c2)[NH2+]1 ZINC000000095975 401687984 /nfs/dbraw/zinc/68/79/84/401687984.db2.gz LNQLXMJBKUUMHY-XJKSGUPXSA-N 0 0 324.336 2.267 50 10 biogenic DECARN CCOC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000000365527 401695400 /nfs/dbraw/zinc/69/54/00/401695400.db2.gz SVKRYDPEFIPNRA-UHFFFAOYSA-N 0 0 321.354 2.370 50 10 DECARN CC(CO)(CO)Nc1ccc2noc3c2c1C(=O)c1ccccc1-3 ZINC000000542899 401700452 /nfs/dbraw/zinc/70/04/52/401700452.db2.gz RODAVGRGKSXLBC-UHFFFAOYSA-N 0 0 324.336 2.194 50 10 DECARN COc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(C)C1=O ZINC000000974732 401703520 /nfs/dbraw/zinc/70/35/20/401703520.db2.gz YURJBHNNFYBRBM-POHAHGRESA-N 0 0 310.356 2.434 50 10 DECARN O=C(NCCc1ccccn1)NCc1ccc(N2CC=CC2)cc1 ZINC000101242641 402144250 /nfs/dbraw/zinc/14/42/50/402144250.db2.gz GLXUYTFHSHOQEG-UHFFFAOYSA-N 0 0 322.412 2.500 50 10 DECARN C[C@@H](NC(=O)CC1CCCCC1)C(=O)NCc1ccccc1O ZINC000069599629 402233538 /nfs/dbraw/zinc/23/35/38/402233538.db2.gz WVYHTPIUPMDZPK-CYBMUJFWSA-N 0 0 318.417 2.484 50 10 DECARN CC[C@@H](C(N)=O)N(C)C(=O)c1c(C)c2cccc(C)c2n1C ZINC000426396433 529298442 /nfs/dbraw/zinc/29/84/42/529298442.db2.gz LBYSHLPYKPTIKD-ZDUSSCGKSA-N 0 0 301.390 2.131 50 10 DECARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000123909 180700566 /nfs/dbraw/zinc/70/05/66/180700566.db2.gz MVIYDBUSZUWTLF-OAHLLOKOSA-N 0 0 317.389 2.332 50 10 DECARN Cc1ccc(C(=O)NN2C(=O)CSC2=S)c(Cl)c1 ZINC000005243629 181220449 /nfs/dbraw/zinc/22/04/49/181220449.db2.gz DINQTNLAHBMFBF-UHFFFAOYSA-N 0 0 300.792 2.154 50 10 DECARN O=C(CSc1nnc2n1CCCCC2)c1ccc(O)c(O)c1 ZINC000006097601 181312823 /nfs/dbraw/zinc/31/28/23/181312823.db2.gz FEMRLPPWWFKNAG-UHFFFAOYSA-N 0 0 319.386 2.391 50 10 DECARN O=C(Cc1ccon1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000096483727 193665114 /nfs/dbraw/zinc/66/51/14/193665114.db2.gz SRPOWRJPDLXFBY-OAHLLOKOSA-N 0 0 316.357 2.131 50 10 DECARN NC(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1 ZINC000008706426 181575879 /nfs/dbraw/zinc/57/58/79/181575879.db2.gz OEXUUFBMXGKPOE-ZDUSSCGKSA-N 0 0 317.414 2.307 50 10 DECARN c1cc(N2CCOCC2)ccc1CNc1ncnc2c1CCC2 ZINC000065288112 224504550 /nfs/dbraw/zinc/50/45/50/224504550.db2.gz BWFCEWHSFFIPSR-UHFFFAOYSA-N 0 0 310.401 2.414 50 10 DECARN COc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1 ZINC000040478905 134712253 /nfs/dbraw/zinc/71/22/53/134712253.db2.gz OXPCBNPMCKBRJL-UHFFFAOYSA-N 0 0 304.781 2.465 50 10 DECARN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000000344705 401695045 /nfs/dbraw/zinc/69/50/45/401695045.db2.gz NNGHWPIQPQHOKQ-UHFFFAOYSA-N 0 0 324.296 2.075 50 10 DECARN CCN1C(=O)C(=CNCC2CCCCC2)C(=O)N(CC)C1=S ZINC000008484601 401753564 /nfs/dbraw/zinc/75/35/64/401753564.db2.gz WGHWIMALMVCIFE-UHFFFAOYSA-N 0 0 323.462 2.036 50 10 DECARN CN(C)c1ccc(CNC(=O)Cc2cn3ccsc3n2)cc1 ZINC000009337587 401761761 /nfs/dbraw/zinc/76/17/61/401761761.db2.gz NSPPUAFKRDSQDT-UHFFFAOYSA-N 0 0 314.414 2.321 50 10 DECARN COc1ccc(N2CCN(c3nc(CO)cs3)[C@@H](C)C2)cc1 ZINC000095374251 402029493 /nfs/dbraw/zinc/02/94/93/402029493.db2.gz QZNVZEWYDYNWOI-LBPRGKRZSA-N 0 0 319.430 2.359 50 10 DECARN Cn1cc(CCNC(=O)/C=C/c2ccc3c(c2)CCCN3C)cn1 ZINC000058282737 402099788 /nfs/dbraw/zinc/09/97/88/402099788.db2.gz 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/nfs/dbraw/zinc/78/98/63/180789863.db2.gz NMCZINREHLREOP-UHFFFAOYSA-N 0 0 308.337 2.319 50 10 DECARN CN(C)CN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000033518456 354160256 /nfs/dbraw/zinc/16/02/56/354160256.db2.gz NIGGITRMJFINFX-LCYFTJDESA-N 0 0 305.403 2.308 50 10 DECARN CC(=O)Oc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000020236065 182199745 /nfs/dbraw/zinc/19/97/45/182199745.db2.gz RPAQGILLLRCTRZ-BPBFFJPSSA-N 0 0 311.297 2.062 50 10 DECARN Cc1c(Cl)cccc1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926781 182744380 /nfs/dbraw/zinc/74/43/80/182744380.db2.gz REVJUYPUAWWLJH-VIFPVBQESA-N 0 0 314.819 2.494 50 10 DECARN CCN(CC)c1ccc(CNC(=O)NCCCC(=O)OC)cc1 ZINC000058289728 184100146 /nfs/dbraw/zinc/10/01/46/184100146.db2.gz LARAICNIQPHDQF-UHFFFAOYSA-N 0 0 321.421 2.285 50 10 DECARN CSCc1nnc(SCC(=O)c2ccc(O)c(O)c2)o1 ZINC000058315120 184104718 /nfs/dbraw/zinc/10/47/18/184104718.db2.gz PKVDWUPFLWCOGC-UHFFFAOYSA-N 0 0 312.372 2.319 50 10 DECARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000000182983 401689583 /nfs/dbraw/zinc/68/95/83/401689583.db2.gz KAGGUGYOLGZPGB-OAHLLOKOSA-N 0 0 317.389 2.334 50 10 DECARN CCN(CC)c1ncc(C=C2C(=O)OC(C)(C)OC2=O)s1 ZINC000001386486 401706344 /nfs/dbraw/zinc/70/63/44/401706344.db2.gz PPHANGSJHUGSNZ-UHFFFAOYSA-N 0 0 310.375 2.209 50 10 DECARN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OC(C)=O ZINC000013602041 401801686 /nfs/dbraw/zinc/80/16/86/401801686.db2.gz DYXYSZITKNGJOS-GHXNOFRVSA-N 0 0 323.395 2.499 50 10 DECARN C[C@H]1CN(C2=NC(=O)/C(=C\c3cccc(O)c3)S2)C[C@H](C)O1 ZINC000012417977 401784914 /nfs/dbraw/zinc/78/49/14/401784914.db2.gz VQLRERHSCJTSMR-UDDXXMGHSA-N 0 0 318.398 2.472 50 10 DECARN COc1ccc2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)ccc2c1 ZINC000012750601 401791182 /nfs/dbraw/zinc/79/11/82/401791182.db2.gz KVTYFVDZCPFTEB-UHFFFAOYSA-N 0 0 324.336 2.282 50 10 DECARN Cc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)on1 ZINC000024207055 401829084 /nfs/dbraw/zinc/82/90/84/401829084.db2.gz DWUSVZVCJVIIRT-UHFFFAOYSA-N 0 0 315.373 2.092 50 10 DECARN CC1(C)C[C@@H]1C(=O)Nc1ccc(O)c(CN2CCOCC2)c1 ZINC000151843022 402060560 /nfs/dbraw/zinc/06/05/60/402060560.db2.gz LLEDAWLGNXVEKT-CQSZACIVSA-N 0 0 304.390 2.209 50 10 DECARN COc1ccc(N2CCN(Cc3noc(C4CC4)n3)CC2)cc1 ZINC000053602561 402057700 /nfs/dbraw/zinc/05/77/00/402057700.db2.gz DSTHNHWTFKIEAR-UHFFFAOYSA-N 0 0 314.389 2.278 50 10 DECARN Cn1c(-c2ccc(O)c(O)c2O)cs/c1=N\c1ccccn1 ZINC000101721003 402154566 /nfs/dbraw/zinc/15/45/66/402154566.db2.gz WDEDZVNPMXYUBR-ICFOKQHNSA-N 0 0 315.354 2.498 50 10 DECARN COc1ccc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cccc2c1 ZINC000253426775 402665938 /nfs/dbraw/zinc/66/59/38/402665938.db2.gz IUSNGQPCSMGSDL-UHFFFAOYSA-N 0 0 324.336 2.282 50 10 DECARN CN(C)c1ccc2nc3c(nc2c1)C(=O)c1ccccc1C3=O ZINC000000352343 276885577 /nfs/dbraw/zinc/88/55/77/276885577.db2.gz JLVBJRSXUWWYHG-UHFFFAOYSA-N 0 0 303.321 2.471 50 10 biogenic DECARN CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1 ZINC000003220205 277266948 /nfs/dbraw/zinc/26/69/48/277266948.db2.gz OOMMKGOHXSIYHC-UHFFFAOYSA-N 0 0 308.428 2.489 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccncc3)S2)C[C@H](C)O1 ZINC000006625673 288113770 /nfs/dbraw/zinc/11/37/70/288113770.db2.gz LBTGLQQURCGEBX-NWEHMNAPSA-N 0 0 303.387 2.161 50 10 DECARN COc1ccc(N(C)CC(=O)Nc2nccs2)cc1OC ZINC000058158480 190691031 /nfs/dbraw/zinc/69/10/31/190691031.db2.gz DWBMBYDKESDCMK-UHFFFAOYSA-N 0 0 307.375 2.235 50 10 DECARN CNC(=O)COC(=O)c1cc(C)n(-c2ccccc2C)c1C ZINC000004270288 181089757 /nfs/dbraw/zinc/08/97/57/181089757.db2.gz LPRPLBWLLZPMDZ-UHFFFAOYSA-N 0 0 300.358 2.305 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3cccc(O)c3)S2)C[C@@H](C)O1 ZINC000012417978 181759461 /nfs/dbraw/zinc/75/94/61/181759461.db2.gz VQLRERHSCJTSMR-PRRORJFTSA-N 0 0 318.398 2.472 50 10 DECARN CN(C)c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000013563155 181862749 /nfs/dbraw/zinc/86/27/49/181862749.db2.gz UKGZFYRVZKIRSP-KAMYIIQDSA-N 0 0 317.414 2.055 50 10 DECARN CN(C)c1ccc(CN(C)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000022366572 182319754 /nfs/dbraw/zinc/31/97/54/182319754.db2.gz DUGQSSWGFGHRDT-UHFFFAOYSA-N 0 0 323.396 2.438 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@@H]1C[C@H]1C ZINC000069519552 184522148 /nfs/dbraw/zinc/52/21/48/184522148.db2.gz CNXMJKGVFXTYAQ-UKRRQHHQSA-N 0 0 318.417 2.293 50 10 DECARN COc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1O ZINC000021013424 256528593 /nfs/dbraw/zinc/52/85/93/256528593.db2.gz WDLYVWNLVDYABF-UHFFFAOYSA-N 0 0 307.371 2.416 50 10 DECARN CCCCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000002967562 401720182 /nfs/dbraw/zinc/72/01/82/401720182.db2.gz SQMKMIPOMUYEMM-UHFFFAOYSA-N 0 0 316.357 2.299 50 10 DECARN CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)NC1=S ZINC000000521334 401700274 /nfs/dbraw/zinc/70/02/74/401700274.db2.gz RJRRUVWMLXWMJO-PKNBQFBNSA-N 0 0 319.386 2.367 50 10 DECARN COC(=O)CN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000001238557 401704486 /nfs/dbraw/zinc/70/44/86/401704486.db2.gz PUFOOHMCUGQYKW-UITAMQMPSA-N 0 0 313.425 2.431 50 10 DECARN COC(=O)CN1C(=O)/C(=C\c2cccc(OC)c2)SC1=S ZINC000001205852 401704601 /nfs/dbraw/zinc/70/46/01/401704601.db2.gz MJZKSEGDRFRRFG-YRNVUSSQSA-N 0 0 323.395 2.069 50 10 DECARN COc1cc(OC)c(OC)cc1C=C1SC(=S)NC1=O ZINC000012882334 401793347 /nfs/dbraw/zinc/79/33/47/401793347.db2.gz GJAYKCMAXFREKQ-WZUFQYTHSA-N 0 0 311.384 2.201 50 10 DECARN O=C(NCc1ccc(N2CCSCC2)cc1)Nc1cn[nH]c1 ZINC000040554038 401926432 /nfs/dbraw/zinc/92/64/32/401926432.db2.gz PBBKSZXOJCKEJL-UHFFFAOYSA-N 0 0 317.418 2.285 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C[C@@H](C)O1 ZINC000032190806 401876941 /nfs/dbraw/zinc/87/69/41/401876941.db2.gz VQLRERHSCJTSMR-QOWMEECXSA-N 0 0 318.398 2.472 50 10 DECARN COc1ccnc(NCc2ccc(N3CCOCC3)c(F)c2)n1 ZINC000052456995 402042436 /nfs/dbraw/zinc/04/24/36/402042436.db2.gz ZXGZAJHYZQCXJE-UHFFFAOYSA-N 0 0 318.352 2.073 50 10 DECARN Cc1[nH]c(=S)sc1CC(=O)NCCc1ccc(O)c(O)c1 ZINC000122462837 402080253 /nfs/dbraw/zinc/08/02/53/402080253.db2.gz TYMMEAXSCYXXPU-UHFFFAOYSA-N 0 0 324.427 2.053 50 10 DECARN COCC(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000096431776 402085696 /nfs/dbraw/zinc/08/56/96/402085696.db2.gz JDEXJEJYGUSQEZ-NSHDSACASA-N 0 0 314.332 2.019 50 10 DECARN Cc1ccc2nc3c(n2c1)[C@H](c1ccc(O)c(O)c1)CC(=O)NC3 ZINC000065459342 292394061 /nfs/dbraw/zinc/39/40/61/292394061.db2.gz IMHHKUMSMWOISE-LBPRGKRZSA-N 0 0 323.352 2.206 50 10 DECARN CCCC(=O)N1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000004125189 275967508 /nfs/dbraw/zinc/96/75/08/275967508.db2.gz VLJNKFMFKWZJFD-UHFFFAOYSA-N 0 0 307.350 2.052 50 10 DECARN COc1ccc(O)c([C@@H](C)NC(=O)C(=O)Nc2ccccc2)c1 ZINC000072271099 191094128 /nfs/dbraw/zinc/09/41/28/191094128.db2.gz JZFJMXXFEBBCOH-LLVKDONJSA-N 0 0 314.341 2.217 50 10 DECARN CCc1nn(-c2ccc([N+](=O)[O-])cc2)c2nnc(SC)nc12 ZINC000033941123 354161126 /nfs/dbraw/zinc/16/11/26/354161126.db2.gz ONUSCGRCLBUXJG-UHFFFAOYSA-N 0 0 316.346 2.403 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccccc3O)S2)C[C@@H](C)O1 ZINC000004549322 181123218 /nfs/dbraw/zinc/12/32/18/181123218.db2.gz WXAKZNMWICFPFG-QOWMEECXSA-N 0 0 318.398 2.472 50 10 DECARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc2nonc21 ZINC000006699780 181371995 /nfs/dbraw/zinc/37/19/95/181371995.db2.gz QNBLFMISMUWWFB-JTQLQIEISA-N 0 0 315.354 2.363 50 10 DECARN CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000009265565 181610919 /nfs/dbraw/zinc/61/09/19/181610919.db2.gz BCMANZYPVJHHLG-OQLLNIDSSA-N 0 0 310.357 2.402 50 10 DECARN O=C(Cc1ccc2c(c1)OCCO2)c1ccc(O)c(O)c1O ZINC000000138873 401688414 /nfs/dbraw/zinc/68/84/14/401688414.db2.gz KPXGYSOEVDIKOH-UHFFFAOYSA-N 0 0 302.282 2.000 50 10 biogenic DECARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 ZINC000000406652 401696604 /nfs/dbraw/zinc/69/66/04/401696604.db2.gz CNWGAZFNVSWBAI-UHFFFAOYSA-N 0 0 306.343 2.151 50 10 DECARN CCCCCN1C(=O)/C(=C\N2CCOCC2)SC1=S ZINC000009420478 401762366 /nfs/dbraw/zinc/76/23/66/401762366.db2.gz XGGBEOQMGPYQFM-ZHACJKMWSA-N 0 0 300.449 2.211 50 10 DECARN CCCC12CN3CC(C)(CN(C1)C3c1ccccc1O)C2=O ZINC000019322259 401822402 /nfs/dbraw/zinc/82/24/02/401822402.db2.gz CLFWXCTZHKCXSI-UHFFFAOYSA-N 0 0 300.402 2.398 50 10 biogenic DECARN COc1ccc(N2CCN(C(=O)c3csc(C)n3)CC2)cc1 ZINC000062634828 402110322 /nfs/dbraw/zinc/11/03/22/402110322.db2.gz UEUIRJQQEGKVSK-UHFFFAOYSA-N 0 0 317.414 2.423 50 10 DECARN COc1ccc(N2CCN([C@H](C)c3nnc(C)o3)CC2)cc1 ZINC000071819418 402281598 /nfs/dbraw/zinc/28/15/98/402281598.db2.gz GYVMPQPTANVZQA-GFCCVEGCSA-N 0 0 302.378 2.270 50 10 DECARN C[C@@H](Sc1nncs1)C(=O)N(C)Cc1ccccc1O ZINC000048606785 424834826 /nfs/dbraw/zinc/83/48/26/424834826.db2.gz CIVRCSAOHIUOGW-SECBINFHSA-N 0 0 309.416 2.383 50 10 DECARN O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCOCC1 ZINC000019205428 304721382 /nfs/dbraw/zinc/72/13/82/304721382.db2.gz JQBNDEHLOZCRIZ-UHFFFAOYSA-N 0 0 307.349 2.293 50 10 DECARN O=C(N1CCCC1)C1(F)CC[NH+](Cc2cccc(F)c2[O-])CC1 ZINC000581818363 777842987 /nfs/dbraw/zinc/84/29/87/777842987.db2.gz OPWMVUSPHNKEJF-UHFFFAOYSA-N 0 0 324.371 2.458 50 10 DECARN CCO[C@H]1CCCN(C(=O)[C@H](C)Cc2ccc(O)c(O)c2)C1 ZINC000225578852 186280137 /nfs/dbraw/zinc/28/01/37/186280137.db2.gz WBTFRSFFKWXYEI-OCCSQVGLSA-N 0 0 307.390 2.304 50 10 DECARN CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1O ZINC000004592707 181128211 /nfs/dbraw/zinc/12/82/11/181128211.db2.gz SYVBFRUOBYCSOO-JBOWNUKZSA-N 0 0 316.342 2.040 50 10 DECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cccc(Cl)c1 ZINC000034926775 182744498 /nfs/dbraw/zinc/74/44/98/182744498.db2.gz NCJQGCLPWORYJB-QMMMGPOBSA-N 0 0 300.792 2.185 50 10 DECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(Cl)cc1 ZINC000034926777 182744707 /nfs/dbraw/zinc/74/47/07/182744707.db2.gz VIUXOSNNRSNLAX-QMMMGPOBSA-N 0 0 300.792 2.185 50 10 DECARN O=C(CN1CCSC1=O)NCc1ccc(N2CCCC2)cc1 ZINC000040514252 183088978 /nfs/dbraw/zinc/08/89/78/183088978.db2.gz CAGUCRSRNPDRRK-UHFFFAOYSA-N 0 0 319.430 2.072 50 10 DECARN CN(Cc1ccccc1O)C(=O)Cc1cn2ccsc2n1 ZINC000058356423 184108499 /nfs/dbraw/zinc/10/84/99/184108499.db2.gz DYPUMEVGSUZPAJ-UHFFFAOYSA-N 0 0 301.371 2.303 50 10 DECARN Cc1cc(N2CCOCC2)ccc1C=C1SC(=O)NC1=O ZINC000001135487 401704738 /nfs/dbraw/zinc/70/47/38/401704738.db2.gz MRKDEQDHPMKWGK-UKTHLTGXSA-N 0 0 304.371 2.156 50 10 DECARN COc1ccc(NC(=O)CCN2C(=O)[C@H](C)SC2=S)cc1 ZINC000011635899 401775460 /nfs/dbraw/zinc/77/54/60/401775460.db2.gz HRRRDXSVKZFCGP-VIFPVBQESA-N 0 0 324.427 2.273 50 10 DECARN CCC12CN3CC(CC)(CN(C1)C3c1ccccc1O)C2=O ZINC000019320130 401822390 /nfs/dbraw/zinc/82/23/90/401822390.db2.gz DFYNGHVHFGIPBD-UHFFFAOYSA-N 0 0 300.402 2.398 50 10 biogenic DECARN CCc1cccc(C)c1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926847 401894337 /nfs/dbraw/zinc/89/43/37/401894337.db2.gz KYLYLGOZTIFNGM-JTQLQIEISA-N 0 0 308.428 2.403 50 10 DECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc2ncccc21 ZINC000034926908 401894348 /nfs/dbraw/zinc/89/43/48/401894348.db2.gz DJMOOLRSLMJDNZ-LLVKDONJSA-N 0 0 317.395 2.080 50 10 DECARN CC(C)([N+](=O)[O-])[N+](=O)[N-]c1nonc1NCc1ccccc1 ZINC000225415707 402317310 /nfs/dbraw/zinc/31/73/10/402317310.db2.gz DIRAGUOGVIYBAT-UHFFFAOYSA-N 0 0 307.290 2.180 50 10 DECARN COc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1OC ZINC000004501885 295115219 /nfs/dbraw/zinc/11/52/19/295115219.db2.gz JPZRVBRDRPGYIW-UHFFFAOYSA-N 0 0 318.325 2.458 50 10 DECARN NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000020547388 331588109 /nfs/dbraw/zinc/58/81/09/331588109.db2.gz VNQKYCSNBORKSG-UHFFFAOYSA-N 0 0 312.778 2.305 50 10 DECARN CCCC12CN3CC(C)(CN(C1)C3c1ccc(O)c(O)c1)C2=O ZINC000019322286 282629804 /nfs/dbraw/zinc/62/98/04/282629804.db2.gz FGCFPQWRBDNSNX-UHFFFAOYSA-N 0 0 316.401 2.103 50 10 biogenic DECARN Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000003394242 181014740 /nfs/dbraw/zinc/01/47/40/181014740.db2.gz JAODYQUJLOXKCH-UHFFFAOYSA-N 0 0 320.370 2.231 50 10 DECARN O=C1NC(=S)N(Cc2ccco2)C(=O)C1=Cc1cccs1 ZINC000004919143 181172777 /nfs/dbraw/zinc/17/27/77/181172777.db2.gz WSGOCFLUKRWZNV-XFFZJAGNSA-N 0 0 318.379 2.168 50 10 DECARN N=C1/C(=C\c2ccc[nH]2)C(=O)N=C2SC(c3ccncc3)=NN21 ZINC000032005374 283269646 /nfs/dbraw/zinc/26/96/46/283269646.db2.gz LXVGJANIRMHFIT-AHCHECIRSA-N 0 0 322.353 2.077 50 10 DECARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]C(C)C)c2oc1=O ZINC000006759594 181384522 /nfs/dbraw/zinc/38/45/22/181384522.db2.gz PCINQOLYIBZNDY-UHFFFAOYSA-N 0 0 319.357 2.021 50 10 DECARN Cc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=S)NC1=O ZINC000034926785 182744636 /nfs/dbraw/zinc/74/46/36/182744636.db2.gz PIKMXCRJIWYGJW-VIFPVBQESA-N 0 0 314.819 2.494 50 10 DECARN COc1ccc(N(C)CC(=O)Nc2cc(C)no2)cc1OC ZINC000058264309 184095459 /nfs/dbraw/zinc/09/54/59/184095459.db2.gz IKMGAGMGKLCELD-UHFFFAOYSA-N 0 0 305.334 2.075 50 10 DECARN Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)[N-]C(=O)NC1=O ZINC000003004304 401720666 /nfs/dbraw/zinc/72/06/66/401720666.db2.gz FMHHLDRQIHLUOF-UHFFFAOYSA-N 0 0 324.340 2.138 50 10 DECARN CN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S ZINC000004471660 401726364 /nfs/dbraw/zinc/72/63/64/401726364.db2.gz GGVKJFWPSARSFS-XCVCLJGOSA-N 0 0 324.339 2.155 50 10 DECARN O=C1CSC2=NCN(c3ccc(OC(F)(F)F)cc3)CN12 ZINC000006671702 401732205 /nfs/dbraw/zinc/73/22/05/401732205.db2.gz VPQSEDAGJWRMNW-UHFFFAOYSA-N 0 0 317.292 2.252 50 10 DECARN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(N)=O)cc1 ZINC000000248797 401692227 /nfs/dbraw/zinc/69/22/27/401692227.db2.gz LQTPQUHUPWEKPE-FOWTUZBSSA-N 0 0 309.369 2.009 50 10 DECARN CN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S ZINC000000974909 401703650 /nfs/dbraw/zinc/70/36/50/401703650.db2.gz GGVKJFWPSARSFS-KMKOMSMNSA-N 0 0 324.339 2.155 50 10 DECARN CC(C)CCN1C(=O)/C(=C/N2CCOCC2)SC1=S ZINC000030819358 401865979 /nfs/dbraw/zinc/86/59/79/401865979.db2.gz OIYHSVQHMVUDBJ-LUAWRHEFSA-N 0 0 300.449 2.066 50 10 DECARN COCC1=NNC(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000100375009 402140867 /nfs/dbraw/zinc/14/08/67/402140867.db2.gz DISUEQCPNSSBIA-UXBLZVDNSA-N 0 0 315.251 2.013 50 10 DECARN CCc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCN(C)CC3)cc12 ZINC000020649447 281375372 /nfs/dbraw/zinc/37/53/72/281375372.db2.gz GCQQJTYIHUMFQK-UHFFFAOYSA-N 0 0 316.401 2.117 50 10 DECARN Cc1cnn(CCC(=O)NCc2ccc(N(C)C)c(C)c2)c1 ZINC000078912545 185127449 /nfs/dbraw/zinc/12/74/49/185127449.db2.gz ZQRNCZVHTNADTA-UHFFFAOYSA-N 0 0 300.406 2.272 50 10 DECARN C[C@H]1CN(C2=NC(=O)/C(=C/c3ccccc3O)S2)C[C@H](C)O1 ZINC000004549320 181123083 /nfs/dbraw/zinc/12/30/83/181123083.db2.gz WXAKZNMWICFPFG-ZCJISOJFSA-N 0 0 318.398 2.472 50 10 DECARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NC1CCCC1 ZINC000005346016 181232608 /nfs/dbraw/zinc/23/26/08/181232608.db2.gz JQKCTLJAGGADAH-UHFFFAOYSA-N 0 0 317.341 2.114 50 10 DECARN CCN1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1 ZINC000019842084 182155516 /nfs/dbraw/zinc/15/55/16/182155516.db2.gz QWAPFOOAKZYIRB-KAMYIIQDSA-N 0 0 317.414 2.000 50 10 DECARN CCOCc1cc(CN2CCOCC2)c(O)c2ncccc12 ZINC000020439850 182217798 /nfs/dbraw/zinc/21/77/98/182217798.db2.gz ZKVXQPRLXAKKMS-UHFFFAOYSA-N 0 0 302.374 2.309 50 10 DECARN Cc1ccc(C)n1-c1ccc(C(=O)N2CC[C@@H](C(N)=O)C2)cc1 ZINC000053893482 183915859 /nfs/dbraw/zinc/91/58/59/183915859.db2.gz XAEOZOOMHFFGBA-OAHLLOKOSA-N 0 0 311.385 2.042 50 10 DECARN O=CN1N=C(c2ccccc2O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000066091608 184388844 /nfs/dbraw/zinc/38/88/44/184388844.db2.gz IZRQQFNTVFIKRQ-AWEZNQCLSA-N 0 0 310.309 2.428 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)C[C@H](C)O1 ZINC000000088218 401687951 /nfs/dbraw/zinc/68/79/51/401687951.db2.gz VQLRERHSCJTSMR-FGLUKDLVSA-N 0 0 318.398 2.472 50 10 DECARN CN1C(=O)C(=Cc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O ZINC000002878467 401719529 /nfs/dbraw/zinc/71/95/29/401719529.db2.gz PHNXJCYKCHHMOA-UHFFFAOYSA-N 0 0 300.358 2.418 50 10 DECARN Oc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1O ZINC000013122547 401796672 /nfs/dbraw/zinc/79/66/72/401796672.db2.gz DDUUUIHMOYDWLN-UHFFFAOYSA-N 0 0 314.326 2.307 50 10 DECARN Cc1cc(C(=O)O[C@@H](C)C(=O)N(C)C)c(C)n1-c1ccccn1 ZINC000095350333 402026605 /nfs/dbraw/zinc/02/66/05/402026605.db2.gz BCDUMNBJBDQSJW-ZDUSSCGKSA-N 0 0 315.373 2.123 50 10 DECARN Cc1ccc(C(=O)N2CCC(n3cccn3)CC2)c(O)c1O ZINC000097059134 402103869 /nfs/dbraw/zinc/10/38/69/402103869.db2.gz DICTUCDYUHNFNU-UHFFFAOYSA-N 0 0 301.346 2.080 50 10 DECARN CCN(CC)c1ccc(CNC(=O)C(C)(C)NC(C)=O)cc1F ZINC000066841346 402143465 /nfs/dbraw/zinc/14/34/65/402143465.db2.gz DBVDNGMISKTRNO-UHFFFAOYSA-N 0 0 323.412 2.203 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@H]1C[C@H]1C ZINC000069519555 402228452 /nfs/dbraw/zinc/22/84/52/402228452.db2.gz CNXMJKGVFXTYAQ-HIFRSBDPSA-N 0 0 318.417 2.293 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@H]1C[C@@H]1C ZINC000069519549 402228817 /nfs/dbraw/zinc/22/88/17/402228817.db2.gz CNXMJKGVFXTYAQ-ZFWWWQNUSA-N 0 0 318.417 2.293 50 10 DECARN CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2OC)N(C)C1=S ZINC000211043658 402278349 /nfs/dbraw/zinc/27/83/49/402278349.db2.gz YVJKAPMMFMMKBM-UKTHLTGXSA-N 0 0 319.430 2.181 50 10 DECARN CCc1c(C(=O)NCc2ccc(N(C)C)c(F)c2)cnn1C ZINC000071844156 402287243 /nfs/dbraw/zinc/28/72/43/402287243.db2.gz ADXWZNBVHRFBOZ-UHFFFAOYSA-N 0 0 304.369 2.118 50 10 DECARN COc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1O ZINC000000078319 286267268 /nfs/dbraw/zinc/26/72/68/286267268.db2.gz OODPHHWFEXAVTQ-UKTHLTGXSA-N 0 0 304.371 2.467 50 10 DECARN COc1ccc2c(c1)CCN2[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000095395029 185352557 /nfs/dbraw/zinc/35/25/57/185352557.db2.gz FJSLNGYZZHJKNW-CYBMUJFWSA-N 0 0 314.307 2.221 50 10 DECARN C[C@H]1C[NH+](Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])C[C@H](C)O1 ZINC000000091322 290862161 /nfs/dbraw/zinc/86/21/61/290862161.db2.gz JGKIBDZJQKSCDZ-QWRGUYRKSA-N 0 0 317.345 2.458 50 10 DECARN CCc1ccc(N2NC(=O)/C(=C\c3ccc(O)cc3)C2=O)cc1 ZINC000206330567 539723809 /nfs/dbraw/zinc/72/38/09/539723809.db2.gz JHODQYPEIJUZJH-LFIBNONCSA-N 0 0 308.337 2.416 50 10 DECARN CN(C)c1ccc2c(c1)OCCN2Cc1cccc(C(N)=O)c1 ZINC000072308888 191118416 /nfs/dbraw/zinc/11/84/16/191118416.db2.gz WMXDQCKRFCYUGL-UHFFFAOYSA-N 0 0 311.385 2.251 50 10 DECARN COc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000005234124 181218859 /nfs/dbraw/zinc/21/88/59/181218859.db2.gz USYTZGUOJWYUGN-UHFFFAOYSA-N 0 0 324.314 2.110 50 10 DECARN CCn1ncc(CNCc2cc(Br)ccc2O)n1 ZINC000585087117 540255875 /nfs/dbraw/zinc/25/58/75/540255875.db2.gz GNZBMSVSLGLETM-UHFFFAOYSA-N 0 0 311.183 2.056 50 10 DECARN CCN1C(=O)C(=C/C=C\c2ccco2)C(=O)N(CC)C1=S ZINC000005895803 181293552 /nfs/dbraw/zinc/29/35/52/181293552.db2.gz ZNPAAXBUUDAILM-ALCCZGGFSA-N 0 0 304.371 2.215 50 10 DECARN O=c1oc2c(ccc([O-])c2C[NH2+]C[C@@H]2CCCO2)c2c1CCC2 ZINC000006661393 181367219 /nfs/dbraw/zinc/36/72/19/181367219.db2.gz SPZPQOHURIETNL-NSHDSACASA-N 0 0 315.369 2.256 50 10 DECARN O=C(NC1=N[C@@H](c2ccccc2F)CC(=O)N1)c1ccccc1 ZINC000015679114 182012351 /nfs/dbraw/zinc/01/23/51/182012351.db2.gz KNMVDASZAQBFAV-CQSZACIVSA-N 0 0 311.316 2.173 50 10 DECARN O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(Cl)c1 ZINC000034926774 182744528 /nfs/dbraw/zinc/74/45/28/182744528.db2.gz NCJQGCLPWORYJB-MRVPVSSYSA-N 0 0 300.792 2.185 50 10 DECARN Cc1cnn(CC(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000069518908 184522072 /nfs/dbraw/zinc/52/20/72/184522072.db2.gz FTQXJVVTWHPPHG-UHFFFAOYSA-N 0 0 312.417 2.498 50 10 DECARN O=C(NCc1ccc(N2CCSCC2)cc1)C1CCOCC1 ZINC000058377044 134795125 /nfs/dbraw/zinc/79/51/25/134795125.db2.gz IPRAWCZEJUVAPM-UHFFFAOYSA-N 0 0 320.458 2.283 50 10 DECARN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000009109664 285669630 /nfs/dbraw/zinc/66/96/30/285669630.db2.gz UZVCADMHFJWQMP-AWEZNQCLSA-N 0 0 319.430 2.109 50 10 DECARN CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000506537 401699520 /nfs/dbraw/zinc/69/95/20/401699520.db2.gz GPIKYSGLIOACCP-RVDMUPIBSA-N 0 0 323.352 2.254 50 10 DECARN CC[C@H](C)N1C(=O)C(=CNc2ccc(F)cc2)C(=O)NC1=S ZINC000009288224 401761052 /nfs/dbraw/zinc/76/10/52/401761052.db2.gz SIHMCNQLGUFWBM-RILYUOAZSA-N 0 0 321.377 2.163 50 10 DECARN Cc1nn(C)c(C)c1CC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000069367446 402219992 /nfs/dbraw/zinc/21/99/92/402219992.db2.gz GPJHTANZFYCXIA-UHFFFAOYSA-N 0 0 318.396 2.101 50 10 DECARN CCOCCO[C@H](C)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000069368792 402220673 /nfs/dbraw/zinc/22/06/73/402220673.db2.gz OEULBSRZXMZCJH-CQSZACIVSA-N 0 0 320.433 2.127 50 10 DECARN Cc1ccc(CN(CC(N)=O)c2ccc3c(c2)OCCO3)s1 ZINC000069530435 402229477 /nfs/dbraw/zinc/22/94/77/402229477.db2.gz MUHGRWRXBWDKTB-UHFFFAOYSA-N 0 0 318.398 2.320 50 10 DECARN Cc1ccccc1[C@H](C(=O)NCc1ccc(O)cc1O)N(C)C ZINC000095496922 185374340 /nfs/dbraw/zinc/37/43/40/185374340.db2.gz FFJIZNGUSSHGAJ-QGZVFWFLSA-N 0 0 314.385 2.325 50 10 DECARN COc1ccc(N(C)S(=O)(=O)c2cccc3nonc32)cc1 ZINC000002457870 180925071 /nfs/dbraw/zinc/92/50/71/180925071.db2.gz ANIYGIMIJFORAN-UHFFFAOYSA-N 0 0 319.342 2.057 50 10 DECARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2OC)N(C)C1=S ZINC000075279762 355078745 /nfs/dbraw/zinc/07/87/45/355078745.db2.gz YVJKAPMMFMMKBM-LCYFTJDESA-N 0 0 319.430 2.181 50 10 DECARN CCOC(=O)CCN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000005236333 181220013 /nfs/dbraw/zinc/22/00/13/181220013.db2.gz GHSLEXGHRNCVRA-NTMALXAHSA-N 0 0 311.384 2.434 50 10 DECARN O=C(NCc1ccccc1-n1cccn1)c1cccc(O)c1O ZINC000192991694 200974262 /nfs/dbraw/zinc/97/42/62/200974262.db2.gz DKSMPXZYERKGSH-UHFFFAOYSA-N 0 0 309.325 2.214 50 10 DECARN CCc1cccc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)c[nH]c21 ZINC000016245328 182038680 /nfs/dbraw/zinc/03/86/80/182038680.db2.gz NBGCNSPOVBSRAG-UHFFFAOYSA-N 0 0 311.341 2.164 50 10 DECARN CCNC(=O)[C@@H](C)NC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000024956924 182396328 /nfs/dbraw/zinc/39/63/28/182396328.db2.gz XJOQGTCUYUJJPM-CQSZACIVSA-N 0 0 313.401 2.349 50 10 DECARN CC(C)(C)OC(=O)NC(C)(C)C(=O)NCc1ccccc1O ZINC000058218532 184089702 /nfs/dbraw/zinc/08/97/02/184089702.db2.gz BRGBYWCOKLJUMS-UHFFFAOYSA-N 0 0 308.378 2.312 50 10 DECARN C[C@H]1CN(c2ccc(CNC(=O)C3CC3)cc2F)C[C@H](C)O1 ZINC000055529571 134776908 /nfs/dbraw/zinc/77/69/08/134776908.db2.gz ZGNRYCAZOFXTIV-RYUDHWBXSA-N 0 0 306.381 2.466 50 10 DECARN CCOc1ccccc1NC1=NC(=O)C(=CC(=O)OC)S1 ZINC000003225411 401722889 /nfs/dbraw/zinc/72/28/89/401722889.db2.gz GZOHCKTZHPLYRP-FLIBITNWSA-N 0 0 306.343 2.184 50 10 DECARN C[C@@H](NC=C1C(=O)[N-]C(=O)N(C(C)(C)C)C1=O)c1ccccc1 ZINC000001881162 401710957 /nfs/dbraw/zinc/71/09/57/401710957.db2.gz 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401699609 /nfs/dbraw/zinc/69/96/09/401699609.db2.gz ZNPAAXBUUDAILM-FNORWQNLSA-N 0 0 304.371 2.215 50 10 DECARN COC(=O)CN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000001101218 401704707 /nfs/dbraw/zinc/70/47/07/401704707.db2.gz GWQMDTXXGVOOMR-YRNVUSSQSA-N 0 0 323.395 2.069 50 10 DECARN CCN1C(=O)C(=CNc2ccc(C)cc2)C(=O)N(CC)C1=S ZINC000008484639 401753588 /nfs/dbraw/zinc/75/35/88/401753588.db2.gz CIMKYSQKJPILNO-UHFFFAOYSA-N 0 0 317.414 2.286 50 10 DECARN CC(C)C12CN3CC(C)(CN(C1)C3c1ccccc1O)C2=O ZINC000032123817 401876628 /nfs/dbraw/zinc/87/66/28/401876628.db2.gz YBKPGSQISZHPRL-UHFFFAOYSA-N 0 0 300.402 2.253 50 10 biogenic DECARN COCC1=NNC(=O)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000100375006 402141021 /nfs/dbraw/zinc/14/10/21/402141021.db2.gz DISUEQCPNSSBIA-POHAHGRESA-N 0 0 315.251 2.013 50 10 DECARN Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)c(N)cc1N ZINC000098086980 402136423 /nfs/dbraw/zinc/13/64/23/402136423.db2.gz ZSQXGXYCVBCCJA-ISLYRVAYSA-N 0 0 305.363 2.222 50 10 DECARN Cn1ccnc1-c1cccc(CNC(=O)c2cccc(O)c2O)c1 ZINC000365757940 404715890 /nfs/dbraw/zinc/71/58/90/404715890.db2.gz LENWJBGMKGCEJC-UHFFFAOYSA-N 0 0 323.352 2.428 50 10 DECARN Cc1cc(C(=O)NCCCC(N)=O)c(C)n1-c1cccc(C)c1 ZINC000046973321 424822417 /nfs/dbraw/zinc/82/24/17/424822417.db2.gz HHXYMCKJPNKIQQ-UHFFFAOYSA-N 0 0 313.401 2.398 50 10 DECARN COC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001227516 277056775 /nfs/dbraw/zinc/05/67/75/277056775.db2.gz YYURDKKKWRIBEH-LUAWRHEFSA-N 0 0 307.396 2.451 50 10 DECARN Cc1ccc(Cl)c2c1NC(=O)C2=C1SC(=S)NC1=O ZINC000019758461 280841659 /nfs/dbraw/zinc/84/16/59/280841659.db2.gz CFRPOJDSNPNIGN-VQHVLOKHSA-N 0 0 310.787 2.460 50 10 DECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1C[C@H]1c1cccnc1 ZINC000253370149 534143290 /nfs/dbraw/zinc/14/32/90/534143290.db2.gz MRRSOHKBEKNRMF-BYCMXARLSA-N 0 0 312.369 2.344 50 10 DECARN CN(C[C@@H]1CCCO1)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000072242375 191086248 /nfs/dbraw/zinc/08/62/48/191086248.db2.gz JJDUSRPBFUEVCM-INIZCTEOSA-N 0 0 317.433 2.389 50 10 DECARN COc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)c(OC)c1 ZINC000000087835 180688896 /nfs/dbraw/zinc/68/88/96/180688896.db2.gz MRZJYVCSKLUWMM-UHFFFAOYSA-N 0 0 318.325 2.458 50 10 DECARN Cc1cc(O)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004036425 181065875 /nfs/dbraw/zinc/06/58/75/181065875.db2.gz RHJZHPNLPOHLFP-UHFFFAOYSA-N 0 0 308.315 2.410 50 10 DECARN CCN1C(=O)/C(=C/c2ccc(C(=O)OC)n2C)SC1=S ZINC000606445329 361009964 /nfs/dbraw/zinc/00/99/64/361009964.db2.gz HZRYZTRVOGKVNY-YFHOEESVSA-N 0 0 310.400 2.033 50 10 DECARN O=C(NN1C(=O)CSC1=S)c1csc2c1CCCC2 ZINC000006550495 181353424 /nfs/dbraw/zinc/35/34/24/181353424.db2.gz SCHVBMYMIMMCSO-UHFFFAOYSA-N 0 0 312.441 2.132 50 10 DECARN COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000003897242 401724588 /nfs/dbraw/zinc/72/45/88/401724588.db2.gz VPJKUUMZIGTZRL-UHFFFAOYSA-N 0 0 311.249 2.157 50 10 DECARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1 ZINC000004973749 401728328 /nfs/dbraw/zinc/72/83/28/401728328.db2.gz WSEUYRGQPGVMBV-UHFFFAOYSA-N 0 0 302.330 2.377 50 10 DECARN CC1=CC2=NC(=O)/C(=C/c3ccc(Br)o3)C(=N)N2O1 ZINC000013540515 401800704 /nfs/dbraw/zinc/80/07/04/401800704.db2.gz AXBARBTZUKCRHB-WGEBMYLSSA-N 0 0 322.118 2.492 50 10 DECARN COC(=O)c1sc2nc3c(cc2c1N)CN(C(C)C)CC3 ZINC000020289874 401823676 /nfs/dbraw/zinc/82/36/76/401823676.db2.gz AGDCLJUDTSRHLH-UHFFFAOYSA-N 0 0 305.403 2.432 50 10 DECARN COc1ccc(N2CCN(c3cc(Cl)ncn3)CC2)cc1 ZINC000040422444 401924914 /nfs/dbraw/zinc/92/49/14/401924914.db2.gz SAHUITUZGIBKDT-UHFFFAOYSA-N 0 0 304.781 2.465 50 10 DECARN COc1ccc(N2CCN(c3ccnc(=S)[nH]3)CC2)cc1 ZINC000033268032 401890425 /nfs/dbraw/zinc/89/04/25/401890425.db2.gz MHECSJSSWPJJDF-UHFFFAOYSA-N 0 0 302.403 2.474 50 10 DECARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000034926779 401894648 /nfs/dbraw/zinc/89/46/48/401894648.db2.gz MSCURPURCLNKMR-QMMMGPOBSA-N 0 0 318.782 2.324 50 10 DECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1C[C@H]1c1cccnc1 ZINC000253370150 402663013 /nfs/dbraw/zinc/66/30/13/402663013.db2.gz MRRSOHKBEKNRMF-UGFHNGPFSA-N 0 0 312.369 2.344 50 10 DECARN CO[C@@H]1CCOC[C@H]1NC(=O)c1c(C)c2cccc(C)c2n1C ZINC000426593567 405370319 /nfs/dbraw/zinc/37/03/19/405370319.db2.gz FDZSZIUKWGWFSX-HUUCEWRRSA-N 0 0 316.401 2.329 50 10 DECARN COc1ccc(N2CCN(C(=O)NCc3ccco3)CC2)cc1 ZINC000009969120 536686085 /nfs/dbraw/zinc/68/60/85/536686085.db2.gz VJQZILLEMSWEDQ-UHFFFAOYSA-N 0 0 315.373 2.320 50 10 DECARN Cc1nn(C)cc1CN1CCOc2ccc(N(C)C)cc2C1 ZINC000575540844 784251222 /nfs/dbraw/zinc/25/12/22/784251222.db2.gz FKZNXTNIYKCNIP-UHFFFAOYSA-N 0 0 300.406 2.189 50 10 DECARN Cc1nn2cccnc2c1C(=O)NCc1ccc(N(C)C)c(C)c1 ZINC000078912550 185127443 /nfs/dbraw/zinc/12/74/43/185127443.db2.gz FEGZJBFNXXMISD-UHFFFAOYSA-N 0 0 323.400 2.342 50 10 DECARN CC[C@H](C)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000095433472 185363986 /nfs/dbraw/zinc/36/39/86/185363986.db2.gz CRLKRCVKMJCSKE-AWEZNQCLSA-N 0 0 306.406 2.159 50 10 DECARN O=C(NCc1ccccc1O)c1ccc(-c2ccco2)[nH]c1=O ZINC000084504894 539395819 /nfs/dbraw/zinc/39/58/19/539395819.db2.gz JKBYWHHBONRLAT-UHFFFAOYSA-N 0 0 310.309 2.271 50 10 DECARN CCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004044807 181066685 /nfs/dbraw/zinc/06/66/85/181066685.db2.gz DVNKEEHUUWGAFQ-HNNXBMFYSA-N 0 0 317.389 2.334 50 10 DECARN CN(C)c1ccc(/C=C/CN2CCN(c3ncccn3)CC2)cc1 ZINC000023282047 354058654 /nfs/dbraw/zinc/05/86/54/354058654.db2.gz PTOFDXIDYVBFRR-HWKANZROSA-N 0 0 323.444 2.378 50 10 DECARN COc1ccc(N=Cc2c(N)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000005175306 181213372 /nfs/dbraw/zinc/21/33/72/181213372.db2.gz GVRLBGUIJVWUIG-PTNGSMBKSA-N 0 0 308.341 2.310 50 10 DECARN O=C1N=C(N2CCCCC2)S/C1=C1\C(=O)Nc2ccccc21 ZINC000000275835 296354626 /nfs/dbraw/zinc/35/46/26/296354626.db2.gz MBKHHQCWPKMAPD-SEYXRHQNSA-N 0 0 313.382 2.465 50 10 DECARN O=c1[nH]c2c(nc1-c1ccccc1)C(=O)c1ccccc1C2=O ZINC000000517560 285197442 /nfs/dbraw/zinc/19/74/42/285197442.db2.gz JGIYRACXBRPHAP-UHFFFAOYSA-N 0 0 302.289 2.212 50 10 biogenic DECARN COCCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C ZINC000002899259 401720048 /nfs/dbraw/zinc/72/00/48/401720048.db2.gz YVTVQRXXJBJNLU-KAMYIIQDSA-N 0 0 301.342 2.006 50 10 DECARN CCN(c1ccccc1)S(=O)(=O)c1cccc2nonc21 ZINC000000215302 401690688 /nfs/dbraw/zinc/69/06/88/401690688.db2.gz JPKFXFOWVRYCKI-UHFFFAOYSA-N 0 0 303.343 2.438 50 10 DECARN COCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C ZINC000002812091 401718977 /nfs/dbraw/zinc/71/89/77/401718977.db2.gz NKTGMAYXDSRFSP-XFXZXTDPSA-N 0 0 307.371 2.067 50 10 DECARN CCOC(C)=C1C(=O)N(c2ccccc2)N=C1CC(=O)OC ZINC000012412124 401785309 /nfs/dbraw/zinc/78/53/09/401785309.db2.gz BCGPKKJTYSIUHL-PTNGSMBKSA-N 0 0 302.330 2.263 50 10 DECARN Cc1cc(O)ccc1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000028580305 401852693 /nfs/dbraw/zinc/85/26/93/401852693.db2.gz MXDBRPYOEXXQET-UHFFFAOYSA-N 0 0 320.326 2.348 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CNC(=O)c1ccoc1 ZINC000069537984 402230453 /nfs/dbraw/zinc/23/04/53/402230453.db2.gz HNQHQNRPLIUMRV-UHFFFAOYSA-N 0 0 316.357 2.154 50 10 DECARN CN1C(=O)/C(=C/c2cc3ccccc3[nH]c2=O)SC1=S ZINC000009007802 277005404 /nfs/dbraw/zinc/00/54/04/277005404.db2.gz VKHHEXXRDLWKEE-XFFZJAGNSA-N 0 0 302.380 2.359 50 10 DECARN CNc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O ZINC000004094881 277044469 /nfs/dbraw/zinc/04/44/69/277044469.db2.gz OKLCLQOCBGGDQL-UHFFFAOYSA-N 0 0 322.364 2.340 50 10 DECARN Nc1c(N2CCCC2)cc(O)c2c1C(=O)c1ccccc1C2=O ZINC000003999351 279694935 /nfs/dbraw/zinc/69/49/35/279694935.db2.gz WLJKZZOXXCJUGT-UHFFFAOYSA-N 0 0 308.337 2.350 50 10 biogenic DECARN CCN1C(=O)/C(=C/c2cnn(-c3ccccc3)n2)SC1=S ZINC000096814675 185388613 /nfs/dbraw/zinc/38/86/13/185388613.db2.gz VPXVTVKHNHPIIX-WQLSENKSSA-N 0 0 316.411 2.488 50 10 DECARN CC[C@@H](C)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000095433471 185364005 /nfs/dbraw/zinc/36/40/05/185364005.db2.gz CRLKRCVKMJCSKE-CQSZACIVSA-N 0 0 306.406 2.159 50 10 DECARN CCO[C@@H]1CCCN(C(=O)[C@H](C)Cc2ccc(O)c(O)c2)C1 ZINC000225578819 186279613 /nfs/dbraw/zinc/27/96/13/186279613.db2.gz WBTFRSFFKWXYEI-TZMCWYRMSA-N 0 0 307.390 2.304 50 10 DECARN CCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004044805 181066820 /nfs/dbraw/zinc/06/68/20/181066820.db2.gz DVNKEEHUUWGAFQ-OAHLLOKOSA-N 0 0 317.389 2.334 50 10 DECARN CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)NC1=S ZINC000004371417 181103410 /nfs/dbraw/zinc/10/34/10/181103410.db2.gz FVQLBIHAFGXEJD-FNORWQNLSA-N 0 0 311.344 2.143 50 10 DECARN N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC=NN21 ZINC000005035155 283269636 /nfs/dbraw/zinc/26/96/36/283269636.db2.gz FJAJNDQHDCPAKD-YEMDHBRLSA-N 0 0 324.321 2.042 50 10 DECARN CC[C@H](C)Oc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000006541850 181352719 /nfs/dbraw/zinc/35/27/19/181352719.db2.gz IJPKREMCYLZVEL-YWEFTTLKSA-N 0 0 318.398 2.120 50 10 DECARN COCC[NH2+]Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCC3 ZINC000020625278 182240230 /nfs/dbraw/zinc/24/02/30/182240230.db2.gz MHVACGVHOTUCKG-UHFFFAOYSA-N 0 0 323.776 2.377 50 10 DECARN CCN(CC)c1ccc(CN(C)c2ccc3nnnn3n2)cc1 ZINC000024990229 182397756 /nfs/dbraw/zinc/39/77/56/182397756.db2.gz NGZJDNGXWZUXGZ-UHFFFAOYSA-N 0 0 311.393 2.002 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C ZINC000069519546 184522108 /nfs/dbraw/zinc/52/21/08/184522108.db2.gz CNXMJKGVFXTYAQ-DZGCQCFKSA-N 0 0 318.417 2.293 50 10 DECARN CCOC(=O)c1sc2nc(N3CCOCC3)cc(C)c2c1N ZINC000071282655 257270366 /nfs/dbraw/zinc/27/03/66/257270366.db2.gz JDHJHXVIHANPNZ-UHFFFAOYSA-N 0 0 321.402 2.200 50 10 DECARN CCN1C(=O)C(=Cc2ccc(C)s2)C(=O)N(CC)C1=S ZINC000000503641 401699582 /nfs/dbraw/zinc/69/95/82/401699582.db2.gz ZCYWVVSMXSXIQA-UHFFFAOYSA-N 0 0 308.428 2.435 50 10 DECARN CCC(=O)Oc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000001132652 401704586 /nfs/dbraw/zinc/70/45/86/401704586.db2.gz BHBSMLGOQSIPRC-YRNVUSSQSA-N 0 0 323.395 2.499 50 10 DECARN CCN(CC)c1ccc(C=C2C(=O)NC(=S)N(C)C2=O)o1 ZINC000001275909 401705372 /nfs/dbraw/zinc/70/53/72/401705372.db2.gz SCBRRCUPHCIRBK-CSKARUKUSA-N 0 0 307.375 2.223 50 10 DECARN CCN1C(=O)C(=CNC2CCCCCC2)C(=O)N(CC)C1=S ZINC000008484594 401753312 /nfs/dbraw/zinc/75/33/12/401753312.db2.gz LJAMCPMOLCDOEV-UHFFFAOYSA-N 0 0 323.462 2.178 50 10 DECARN CN(Cc1nccn1C(F)F)Cc1cc2c(cc1O)OCO2 ZINC000012535781 401787843 /nfs/dbraw/zinc/78/78/43/401787843.db2.gz AONVBASZXBIGQN-UHFFFAOYSA-N 0 0 311.288 2.345 50 10 DECARN CCOc1cccc(CN(CC)Cc2nc(COC)no2)c1O ZINC000055107717 402076114 /nfs/dbraw/zinc/07/61/14/402076114.db2.gz UWHUXXVFUXMAID-UHFFFAOYSA-N 0 0 321.377 2.342 50 10 DECARN CN(C)c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000000049947 289404395 /nfs/dbraw/zinc/40/43/95/289404395.db2.gz UKGZFYRVZKIRSP-SDNWHVSQSA-N 0 0 317.414 2.055 50 10 DECARN COc1ccccc1[C@H](Nn1cnnc1)c1cc(F)ccc1O ZINC000022018993 623334379 /nfs/dbraw/zinc/33/43/79/623334379.db2.gz IEWBKDPHAQLVOD-INIZCTEOSA-N 0 0 314.320 2.465 50 10 DECARN CCCn1cnnc1CNCc1ccc(OC)c(COC)c1 ZINC000952871862 792789489 /nfs/dbraw/zinc/78/94/89/792789489.db2.gz FFLYEGGWJIJSNE-UHFFFAOYSA-N 0 0 304.394 2.133 50 10 DECARN COc1ccc(O)c([C@H](C)NC(=O)C(=O)Nc2ccccc2)c1 ZINC000072271098 191094191 /nfs/dbraw/zinc/09/41/91/191094191.db2.gz JZFJMXXFEBBCOH-NSHDSACASA-N 0 0 314.341 2.217 50 10 DECARN O=C1N=C(N2CCCC[C@H]2CCO)S/C1=C/c1ccco1 ZINC000001399515 180861223 /nfs/dbraw/zinc/86/12/23/180861223.db2.gz VYPRXQIBTVMKRP-CDDSVFCYSA-N 0 0 306.387 2.487 50 10 DECARN Cc1ccc(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003186075 180989504 /nfs/dbraw/zinc/98/95/04/180989504.db2.gz USKTZIHIIFMPDY-UHFFFAOYSA-N 0 0 320.414 2.115 50 10 DECARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1cccnc1)O2 ZINC000005809452 353994584 /nfs/dbraw/zinc/99/45/84/353994584.db2.gz FQCZZNYYISGEBC-MCPWVCTESA-N 0 0 321.340 2.446 50 10 DECARN COc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1O ZINC000004501855 181115934 /nfs/dbraw/zinc/11/59/34/181115934.db2.gz WSXQYYLXUBNKPD-UHFFFAOYSA-N 0 0 304.298 2.155 50 10 DECARN CCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2OC)C1=O ZINC000004702429 181139779 /nfs/dbraw/zinc/13/97/79/181139779.db2.gz JYZWLCZCPNVKHF-GXDHUFHOSA-N 0 0 315.373 2.208 50 10 DECARN CC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000006428171 181340587 /nfs/dbraw/zinc/34/05/87/181340587.db2.gz YNMQELQNGMXRFP-UHFFFAOYSA-N 0 0 308.289 2.208 50 10 DECARN Cc1cc(=O)[nH]c(NNC(=S)Nc2cccc(C)c2C)n1 ZINC000018157143 182095232 /nfs/dbraw/zinc/09/52/32/182095232.db2.gz IZTPKSQDSVJENG-UHFFFAOYSA-N 0 0 303.391 2.009 50 10 DECARN CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1 ZINC000019842088 182155502 /nfs/dbraw/zinc/15/55/02/182155502.db2.gz AYAXXJNQSVDCMI-RAXLEYEMSA-N 0 0 305.403 2.196 50 10 DECARN COC(=O)CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000004860254 401727711 /nfs/dbraw/zinc/72/77/11/401727711.db2.gz XHCFTTPOODTGGE-UXBLZVDNSA-N 0 0 311.359 2.200 50 10 DECARN CN(C)c1ccc(CNc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1 ZINC000007366237 401739099 /nfs/dbraw/zinc/73/90/99/401739099.db2.gz STBKMTFMVAFMHJ-UHFFFAOYSA-N 0 0 314.345 2.372 50 10 DECARN COc1ccc2c3ccc(OCC(N)=O)c(C)c3oc(=O)c2c1 ZINC000000314161 401694457 /nfs/dbraw/zinc/69/44/57/401694457.db2.gz ZOEMLMGAPPRIJS-UHFFFAOYSA-N 0 0 313.309 2.127 50 10 biogenic DECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(F)c2)o1 ZINC000000573103 401701642 /nfs/dbraw/zinc/70/16/42/401701642.db2.gz ZCSJLKFMQKRMDB-UHFFFAOYSA-N 0 0 316.313 2.000 50 10 DECARN O=C1/C(=C/c2cccc(F)c2)SC(=S)N1N1CCOCC1 ZINC000013814782 401804735 /nfs/dbraw/zinc/80/47/35/401804735.db2.gz MLQMKIJFYDHASV-XFXZXTDPSA-N 0 0 324.402 2.274 50 10 DECARN CCOC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(O)c(OCC)c1 ZINC000022064241 401826485 /nfs/dbraw/zinc/82/64/85/401826485.db2.gz LOHFTMTXUOPWQL-WQLSENKSSA-N 0 0 317.341 2.141 50 10 DECARN COc1ccc(C(=O)C(=O)c2ccc(OC)c(O)c2)cc1O ZINC000095115802 402025765 /nfs/dbraw/zinc/02/57/65/402025765.db2.gz YDXGJZKMUKDLDH-UHFFFAOYSA-N 0 0 302.282 2.181 50 10 DECARN CCc1nnsc1C(=O)NCc1ccc2c(c1)CCCN2C ZINC000058280437 402099751 /nfs/dbraw/zinc/09/97/51/402099751.db2.gz CODBEPAQWGVGKZ-UHFFFAOYSA-N 0 0 316.430 2.413 50 10 DECARN O=S1(=O)N=C(CSc2nccs2)Nc2ccccc21 ZINC000069421083 402223133 /nfs/dbraw/zinc/22/31/33/402223133.db2.gz JHRKURKOHJDCBQ-UHFFFAOYSA-N 0 0 311.413 2.448 50 10 DECARN Cc1cc(CNC(=O)N(C)Cc2ccc(N(C)C)cc2)on1 ZINC000060241296 184145710 /nfs/dbraw/zinc/14/57/10/184145710.db2.gz RPUFZEFZPLLYSB-UHFFFAOYSA-N 0 0 302.378 2.391 50 10 DECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccccn1 ZINC000016134401 134527235 /nfs/dbraw/zinc/52/72/35/134527235.db2.gz UVSJRXVUIGOBJF-UHFFFAOYSA-N 0 0 311.385 2.190 50 10 DECARN COCCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C ZINC000002967834 401720110 /nfs/dbraw/zinc/72/01/10/401720110.db2.gz LDKQLHOFIJKQEY-UVTDQMKNSA-N 0 0 319.332 2.145 50 10 DECARN CCOC(=O)c1ccc(/N=N/N2CCC[C@H]2C(=O)NC)cc1 ZINC000001409768 401707284 /nfs/dbraw/zinc/70/72/84/401707284.db2.gz XWEHTDDTNBUTHF-BZSIDJSBSA-N 0 0 304.350 2.072 50 10 DECARN O=C(NN1C(=O)CSC1=S)c1ccc(Cl)cc1Cl ZINC000001452229 401707895 /nfs/dbraw/zinc/70/78/95/401707895.db2.gz OSCMAJDKIUTKML-UHFFFAOYSA-N 0 0 321.210 2.499 50 10 DECARN O=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(O)c(O)c1 ZINC000002501169 401714259 /nfs/dbraw/zinc/71/42/59/401714259.db2.gz YSRCAUJGAQEAHE-UHFFFAOYSA-N 0 0 317.326 2.451 50 10 DECARN CN(C)c1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1 ZINC000075495417 401760555 /nfs/dbraw/zinc/76/05/55/401760555.db2.gz IAUPIYSUMGISQW-UHFFFAOYSA-N 0 0 308.385 2.488 50 10 DECARN OC1CCN(c2ccc(CNc3ncccn3)cc2F)CC1 ZINC000052457424 402042046 /nfs/dbraw/zinc/04/20/46/402042046.db2.gz ZPLFQHZNXLTOJX-UHFFFAOYSA-N 0 0 302.353 2.189 50 10 DECARN COc1ccc(N2CCC([N@H+](C)[C@H](C)C(=O)N(C)C)CC2)cc1 ZINC000065531365 624807477 /nfs/dbraw/zinc/80/74/77/624807477.db2.gz OMLXJDKUADOWAB-CQSZACIVSA-N 0 0 319.449 2.073 50 10 DECARN CC(C)(C)OC(=O)N1CCN(CCOc2ccc(N)cc2)CC1 ZINC000145171465 186036495 /nfs/dbraw/zinc/03/64/95/186036495.db2.gz WORVXGOCMSUNBU-UHFFFAOYSA-N 0 0 321.421 2.200 50 10 DECARN O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O ZINC000145492278 186037400 /nfs/dbraw/zinc/03/74/00/186037400.db2.gz SKCADXVKQRCWTR-GHXNOFRVSA-N 0 0 307.350 2.102 50 10 in-vitro DECARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(N)cc1 ZINC000003885493 181052459 /nfs/dbraw/zinc/05/24/59/181052459.db2.gz POKPHEDBFKATIT-UHFFFAOYSA-N 0 0 307.331 2.286 50 10 DECARN CSC1=NSC2=NC(=O)/C(=C\c3cccnc3)C(=N)N12 ZINC000003894859 181053688 /nfs/dbraw/zinc/05/36/88/181053688.db2.gz MJRYGDUENGLINS-GQGQYVCHSA-N 0 0 303.372 2.021 50 10 DECARN O=C(Cc1cc(F)c(F)cc1F)NCc1ccc(O)c(O)c1 ZINC000182510193 356129358 /nfs/dbraw/zinc/12/93/58/356129358.db2.gz VHFIRGWOIAOBJS-UHFFFAOYSA-N 0 0 311.259 2.374 50 10 DECARN CCOc1cccc(/C=C2\SC(N3CCOCC3)=NC2=O)c1 ZINC000044026111 183392654 /nfs/dbraw/zinc/39/26/54/183392654.db2.gz IQBGXSNIXOQKMD-KAMYIIQDSA-N 0 0 318.398 2.388 50 10 DECARN O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1N1CCOCC1 ZINC000012492112 296312215 /nfs/dbraw/zinc/31/22/15/296312215.db2.gz MRYJVGSSCZLCJM-XFXZXTDPSA-N 0 0 324.402 2.274 50 10 DECARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccncc3)S2)C[C@@H](C)O1 ZINC000000248704 401692513 /nfs/dbraw/zinc/69/25/13/401692513.db2.gz LBTGLQQURCGEBX-RWUOYMPMSA-N 0 0 303.387 2.161 50 10 DECARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)s1 ZINC000013678249 401802654 /nfs/dbraw/zinc/80/26/54/401802654.db2.gz GXFALXCCPVRBRJ-UHFFFAOYSA-N 0 0 314.391 2.329 50 10 DECARN COc1cc([N+](=O)[O-])ccc1NC(=S)NCc1ccccn1 ZINC000008682756 401754499 /nfs/dbraw/zinc/75/44/99/401754499.db2.gz DNQXSBZLYVYBAH-UHFFFAOYSA-N 0 0 318.358 2.485 50 10 DECARN CCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000012411679 401785234 /nfs/dbraw/zinc/78/52/34/401785234.db2.gz SYKSUKDZLCWNCF-KAMYIIQDSA-N 0 0 318.398 2.388 50 10 DECARN CC1=C2[C@@H](CCS2(=O)=O)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 ZINC000016028718 401818780 /nfs/dbraw/zinc/81/87/80/401818780.db2.gz UVXXXOSBZCSZQB-MJBXVCDLSA-N 0 0 316.378 2.410 50 10 biogenic DECARN CCC[C@@H](C)NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000039561418 401924328 /nfs/dbraw/zinc/92/43/28/401924328.db2.gz CUQYCLJGOCDMKX-OAHLLOKOSA-N 0 0 319.449 2.122 50 10 DECARN C[C@@H](Cn1ccnc1)NC(=O)/C=C\c1ccc2c(c1)CCCN2C ZINC000096400952 402077832 /nfs/dbraw/zinc/07/78/32/402077832.db2.gz UJUUDEHZNCTEEP-LYASGUKUSA-N 0 0 324.428 2.484 50 10 DECARN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](C)c1cccnc1 ZINC000097098047 402107194 /nfs/dbraw/zinc/10/71/94/402107194.db2.gz MUZSBNGQRFCNTP-RYUDHWBXSA-N 0 0 300.358 2.344 50 10 DECARN O=C1NC(c2cccs2)=C2C(=O)NC(c3cccs3)=C12 ZINC000100025124 402139359 /nfs/dbraw/zinc/13/93/59/402139359.db2.gz YIUHGBNJJRTMIE-UHFFFAOYSA-N 0 0 300.364 2.192 50 10 DECARN O=C(COC(=O)C1=CC(=O)CS1)NCCc1ccc(F)cc1 ZINC000069594180 402233267 /nfs/dbraw/zinc/23/32/67/402233267.db2.gz KCIQFQQOSJVVLH-UHFFFAOYSA-N 0 0 323.345 2.109 50 10 DECARN CC(C)C(=O)N[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000069703761 402239688 /nfs/dbraw/zinc/23/96/88/402239688.db2.gz XSUVCMOFBZRWGE-CYBMUJFWSA-N 0 0 321.377 2.037 50 10 DECARN CC[C@H](C(N)=O)N(C)C(=O)c1c(C)c2cccc(C)c2n1C ZINC000426396427 405356943 /nfs/dbraw/zinc/35/69/43/405356943.db2.gz LBYSHLPYKPTIKD-CYBMUJFWSA-N 0 0 301.390 2.131 50 10 DECARN CN1C(=O)C(=Cc2ccc(Cl)s2)C(=O)N(C)C1=S ZINC000004723762 277006037 /nfs/dbraw/zinc/00/60/37/277006037.db2.gz DGEKMHDXEDYRDN-UHFFFAOYSA-N 0 0 300.792 2.000 50 10 DECARN O=C(NCc1ccc(N2CCSCC2)cc1)c1ccon1 ZINC000084403199 539394842 /nfs/dbraw/zinc/39/48/42/539394842.db2.gz DXGXSMQICKWAHC-UHFFFAOYSA-N 0 0 303.387 2.158 50 10 DECARN CCO[C@@H]1CCCN(C(=O)[C@@H](C)Cc2ccc(O)c(O)c2)C1 ZINC000225578883 186280080 /nfs/dbraw/zinc/28/00/80/186280080.db2.gz WBTFRSFFKWXYEI-GXTWGEPZSA-N 0 0 307.390 2.304 50 10 DECARN Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1[N+](=O)[O-] ZINC000003885614 181052443 /nfs/dbraw/zinc/05/24/43/181052443.db2.gz FFXVSOSQRKGZPH-UHFFFAOYSA-N 0 0 307.331 2.286 50 10 DECARN CNC(=O)C(=O)c1cc(C)n(-c2ccc3snnc3c2)c1C ZINC000004054626 181067524 /nfs/dbraw/zinc/06/75/24/181067524.db2.gz VBHHWYJRCJBFHP-UHFFFAOYSA-N 0 0 314.370 2.028 50 10 DECARN O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCOc2ncccc21 ZINC000096451744 193653565 /nfs/dbraw/zinc/65/35/65/193653565.db2.gz GRONPMWOJJSEPO-BQYQJAHWSA-N 0 0 311.297 2.429 50 10 DECARN COC(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009444409 181621709 /nfs/dbraw/zinc/62/17/09/181621709.db2.gz RUPWYDCAIDVXPC-CSKARUKUSA-N 0 0 311.384 2.434 50 10 DECARN COc1ccc(N(C)Cc2ccc(C(N)=O)cc2)cc1OC ZINC000058419415 184116089 /nfs/dbraw/zinc/11/60/89/184116089.db2.gz AWCOWZWDKNDJHK-UHFFFAOYSA-N 0 0 300.358 2.439 50 10 DECARN COc1cccc(NC(=O)NCCc2ccc(O)c(O)c2)c1 ZINC000072285614 401706274 /nfs/dbraw/zinc/70/62/74/401706274.db2.gz MGQUPFSNGICNEM-UHFFFAOYSA-N 0 0 302.330 2.471 50 10 DECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cccs1 ZINC000013388898 401799411 /nfs/dbraw/zinc/79/94/11/401799411.db2.gz NTIXBGDKWDEMOT-RAXLEYEMSA-N 0 0 321.398 2.457 50 10 DECARN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000009109663 401759329 /nfs/dbraw/zinc/75/93/29/401759329.db2.gz UZVCADMHFJWQMP-CQSZACIVSA-N 0 0 319.430 2.109 50 10 DECARN Cc1cc([N+](=O)[O-])ccc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000100247277 402140738 /nfs/dbraw/zinc/14/07/38/402140738.db2.gz REUOGPNPOITQQX-UHFFFAOYSA-N 0 0 306.274 2.035 50 10 DECARN CN(C)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000000344611 276881451 /nfs/dbraw/zinc/88/14/51/276881451.db2.gz RZLJWBWOUSOSJL-FOWTUZBSSA-N 0 0 307.353 2.214 50 10 DECARN CN1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1 ZINC000005129139 277113520 /nfs/dbraw/zinc/11/35/20/277113520.db2.gz OIEZQGTXHKRASP-UHFFFAOYSA-N 0 0 306.365 2.214 50 10 DECARN Cc1ccc2nc3c(n2c1)[C@@H](c1ccc(O)c(O)c1)CC(=O)NC3 ZINC000065459343 281163232 /nfs/dbraw/zinc/16/32/32/281163232.db2.gz IMHHKUMSMWOISE-GFCCVEGCSA-N 0 0 323.352 2.206 50 10 DECARN CCN(CCn1cccn1)C(=O)N[C@@H](C)c1ccccc1O ZINC000534676847 334323417 /nfs/dbraw/zinc/32/34/17/334323417.db2.gz AFNSWYPEHOKYIE-ZDUSSCGKSA-N 0 0 302.378 2.381 50 10 DECARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cc(Cl)cn1C ZINC000097377737 193714269 /nfs/dbraw/zinc/71/42/69/193714269.db2.gz ANOJFXIZUHLTEU-SECBINFHSA-N 0 0 308.765 2.451 50 10 DECARN CCN1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 ZINC000019948343 182169648 /nfs/dbraw/zinc/16/96/48/182169648.db2.gz BQHKIMCTDZTGPR-WYMLVPIESA-N 0 0 301.415 2.294 50 10 DECARN CCOC1=NN(c2ccccc2)C(=O)C1=CNCc1cccnc1 ZINC000100249992 193798071 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0 0 301.346 2.174 50 10 DECARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]CCOC ZINC000020572960 182234163 /nfs/dbraw/zinc/23/41/63/182234163.db2.gz MBCAXGXRNXAWIV-UHFFFAOYSA-N 0 0 311.765 2.450 50 10 DECARN COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1C ZINC000033700474 182720297 /nfs/dbraw/zinc/72/02/97/182720297.db2.gz QPXZENIUTUBWOT-RVDMUPIBSA-N 0 0 308.337 2.465 50 10 DECARN Cc1ccc(Cl)cc1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926784 182744617 /nfs/dbraw/zinc/74/46/17/182744617.db2.gz PIKMXCRJIWYGJW-SECBINFHSA-N 0 0 314.819 2.494 50 10 DECARN O=CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000066091595 184388569 /nfs/dbraw/zinc/38/85/69/184388569.db2.gz PJURZYLLEKARDD-OAHLLOKOSA-N 0 0 310.309 2.428 50 10 DECARN O=C(Nc1cccc(Cl)c1)NN1C(=O)CSC1=S ZINC000003135994 401722025 /nfs/dbraw/zinc/72/20/25/401722025.db2.gz BMTAYWRPOFSGRH-UHFFFAOYSA-N 0 0 301.780 2.237 50 10 DECARN CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cccc1C2=O ZINC000004401912 401725992 /nfs/dbraw/zinc/72/59/92/401725992.db2.gz BDYRYAFJCKWMGQ-UHFFFAOYSA-N 0 0 324.288 2.313 50 10 biogenic DECARN COc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1 ZINC000004387153 401726210 /nfs/dbraw/zinc/72/62/10/401726210.db2.gz PIPVSPUUJHKEKJ-UHFFFAOYSA-N 0 0 311.385 2.240 50 10 DECARN CCN(CC)c1ccc(CNC(=O)c2ccc(=O)[nH]n2)cc1F ZINC000071889204 401692929 /nfs/dbraw/zinc/69/29/29/401692929.db2.gz RBFZTZLFPOVTQI-UHFFFAOYSA-N 0 0 318.352 2.098 50 10 DECARN CC[C@H](C)N1C(=O)C(=CNc2ccccc2F)C(=O)NC1=S ZINC000009287361 401761120 /nfs/dbraw/zinc/76/11/20/401761120.db2.gz KRWACLATOVIIHW-WKMLFNHBSA-N 0 0 321.377 2.163 50 10 DECARN O=C1N[C@@H](c2ccc(N3CCOCC3)cc2)Nc2ccccc21 ZINC000009378711 401762200 /nfs/dbraw/zinc/76/22/00/401762200.db2.gz YRPKYMUJTIQXDH-KRWDZBQOSA-N 0 0 309.369 2.377 50 10 DECARN Cc1cccc([C@@H](C(=O)NCc2ccc(O)cc2O)N(C)C)c1 ZINC000095382728 402031042 /nfs/dbraw/zinc/03/10/42/402031042.db2.gz ZLPNTUWBOUAETE-KRWDZBQOSA-N 0 0 314.385 2.325 50 10 DECARN COc1ccc(N2CCCN(C(=O)c3cc(C)no3)CC2)cc1 ZINC000055877792 402087217 /nfs/dbraw/zinc/08/72/17/402087217.db2.gz LVMXDPUQKZTQLJ-UHFFFAOYSA-N 0 0 315.373 2.344 50 10 DECARN COC(=O)c1ccc(NC=C2C(=O)NN=C2c2ccccc2)cc1 ZINC000100281611 402141001 /nfs/dbraw/zinc/14/10/01/402141001.db2.gz RVMAVZRHQGFWRN-PTNGSMBKSA-N 0 0 321.336 2.303 50 10 DECARN Cn1cc(/C=C/C(=O)NCc2ccc3c(c2)CCCN3C)cn1 ZINC000065566584 402126397 /nfs/dbraw/zinc/12/63/97/402126397.db2.gz ZOEMUFSINVJTCR-SOFGYWHQSA-N 0 0 310.401 2.132 50 10 DECARN O=C(/C=C\c1ccccc1[N+](=O)[O-])N1CCOc2ncccc21 ZINC000098018402 402134105 /nfs/dbraw/zinc/13/41/05/402134105.db2.gz GRONPMWOJJSEPO-FPLPWBNLSA-N 0 0 311.297 2.429 50 10 DECARN CN(C)S(=O)(=O)c1ccc(CSc2nccs2)o1 ZINC000048876311 424836034 /nfs/dbraw/zinc/83/60/34/424836034.db2.gz YPPDKMRFIHLQKX-UHFFFAOYSA-N 0 0 304.418 2.279 50 10 DECARN CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000004653459 276263991 /nfs/dbraw/zinc/26/39/91/276263991.db2.gz IURHXSIHLHJJAB-UHFFFAOYSA-N 0 0 324.292 2.120 50 10 DECARN CCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)C(=O)NC1=S ZINC000195797168 779204977 /nfs/dbraw/zinc/20/49/77/779204977.db2.gz WRKLEDPLPFFZQG-XYOKQWHBSA-N 0 0 313.382 2.123 50 10 DECARN CNC(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000003349711 181010152 /nfs/dbraw/zinc/01/01/52/181010152.db2.gz FXSYKCLPBZPYNU-UHFFFAOYSA-N 0 0 304.321 2.136 50 10 DECARN O=C(NCCc1ccc(O)c(O)c1)c1c(F)ccc(F)c1F ZINC000184959752 356200745 /nfs/dbraw/zinc/20/07/45/356200745.db2.gz WTHAATIAMIEJFC-UHFFFAOYSA-N 0 0 311.259 2.488 50 10 DECARN CN(Cc1ccccc1O)C(=O)Cn1ccc(=O)c2ccccc21 ZINC000058424986 184116284 /nfs/dbraw/zinc/11/62/84/184116284.db2.gz DZFLIQAHLBPCDV-UHFFFAOYSA-N 0 0 322.364 2.366 50 10 DECARN CC(=O)Oc1ccc2c(c1OC(C)=O)C(=O)c1ccccc1C2=O ZINC000003897279 401725028 /nfs/dbraw/zinc/72/50/28/401725028.db2.gz JERBUBCQUQOHIC-UHFFFAOYSA-N 0 0 324.288 2.313 50 10 DECARN CCCCCn1c(=O)[nH]nc1Sc1ncc([N+](=O)[O-])s1 ZINC000002148182 401712030 /nfs/dbraw/zinc/71/20/30/401712030.db2.gz BQXDTLJZOASCNB-UHFFFAOYSA-N 0 0 315.380 2.278 50 10 DECARN COc1ccc(N2CCN(C(=O)c3c(C)noc3C)CC2)cc1 ZINC000002744161 401717767 /nfs/dbraw/zinc/71/77/67/401717767.db2.gz KYQYTCFFJGAYSB-UHFFFAOYSA-N 0 0 315.373 2.262 50 10 DECARN COc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1[N+](=O)[O-] ZINC000013600874 401801365 /nfs/dbraw/zinc/80/13/65/401801365.db2.gz YGYRWEVXSGCSFS-UXBLZVDNSA-N 0 0 310.356 2.434 50 10 DECARN Cn1c(/C=C2\C(=O)Nc3ccccc32)nc2ccccc2c1=O ZINC000018037826 401821721 /nfs/dbraw/zinc/82/17/21/401821721.db2.gz FZDINVRCALMKGU-RAXLEYEMSA-N 0 0 303.321 2.426 50 10 DECARN COC(=O)COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000027019613 401843212 /nfs/dbraw/zinc/84/32/12/401843212.db2.gz XNDBLANARJESOT-XFFZJAGNSA-N 0 0 323.395 2.069 50 10 DECARN CC(=O)O[C@@]12C=C[C@@](OC(C)=O)(CCc3ccc(o3)CC1)O2 ZINC000006761527 278221534 /nfs/dbraw/zinc/22/15/34/278221534.db2.gz GXKCEGADIFAOCH-IYBDPMFKSA-N 0 0 306.314 2.264 50 10 DECARN C[C@@H]1C[NH+](Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])C[C@@H](C)O1 ZINC000000091313 288211250 /nfs/dbraw/zinc/21/12/50/288211250.db2.gz JGKIBDZJQKSCDZ-GHMZBOCLSA-N 0 0 317.345 2.458 50 10 DECARN Cc1cc(=O)oc2c1ccc([O-])c2C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012444965 301068466 /nfs/dbraw/zinc/06/84/66/301068466.db2.gz WBYAFENTWYUJID-TXEJJXNPSA-N 0 0 303.358 2.416 50 10 biogenic DECARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000019566621 301068718 /nfs/dbraw/zinc/06/87/18/301068718.db2.gz WBYAFENTWYUJID-RYUDHWBXSA-N 0 0 303.358 2.416 50 10 biogenic DECARN O=C1N=C(N2CCCC[C@@H]2CCO)S/C1=C/c1ccco1 ZINC000001399517 180861611 /nfs/dbraw/zinc/86/16/11/180861611.db2.gz VYPRXQIBTVMKRP-BVRAVYJCSA-N 0 0 306.387 2.487 50 10 DECARN COCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C ZINC000003623232 181042122 /nfs/dbraw/zinc/04/21/22/181042122.db2.gz WFWHPVKLTOBKKL-RAXLEYEMSA-N 0 0 321.398 2.457 50 10 DECARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccncc1)O2 ZINC000005823262 353995171 /nfs/dbraw/zinc/99/51/71/353995171.db2.gz UJWZFMUVSLNJLA-MCPWVCTESA-N 0 0 321.340 2.446 50 10 DECARN CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2O)N3)C1 ZINC000004899105 181170479 /nfs/dbraw/zinc/17/04/79/181170479.db2.gz GOKCPNMELZKZBV-CQSZACIVSA-N 0 0 315.398 2.296 50 10 DECARN O=C(NCCc1ccc(O)c(O)c1)Nc1ccc2c(c1)CCO2 ZINC000079067902 355294175 /nfs/dbraw/zinc/29/41/75/355294175.db2.gz MRFMNMYTHBRPEK-UHFFFAOYSA-N 0 0 314.341 2.397 50 10 DECARN COC(=O)c1cc2ccccc2c(CN2CCOCC2)c1O ZINC000023701614 182367077 /nfs/dbraw/zinc/36/70/77/182367077.db2.gz VSGQCVFXLBSYHD-UHFFFAOYSA-N 0 0 301.342 2.164 50 10 DECARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccn(C)c(=O)c1 ZINC000040068147 183030820 /nfs/dbraw/zinc/03/08/20/183030820.db2.gz AFPOOWKZVKBHHC-UHFFFAOYSA-N 0 0 313.401 2.114 50 10 DECARN CN(C)c1ccc(CNC(=O)NCc2cccnc2)cc1F ZINC000058264643 184095789 /nfs/dbraw/zinc/09/57/89/184095789.db2.gz ZHNUUWIJFMJMDI-UHFFFAOYSA-N 0 0 302.353 2.286 50 10 DECARN CCOC(C)=C1C(=O)N(c2ccccc2)N=C1CC(=O)OC ZINC000001433026 401707860 /nfs/dbraw/zinc/70/78/60/401707860.db2.gz BCGPKKJTYSIUHL-RVDMUPIBSA-N 0 0 302.330 2.263 50 10 DECARN Cc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)no1 ZINC000048289890 401997729 /nfs/dbraw/zinc/99/77/29/401997729.db2.gz CYTDBEBTBUWUTE-UHFFFAOYSA-N 0 0 315.373 2.092 50 10 DECARN COc1ccc(N2CCN(c3nccnc3OC)[C@H](C)C2)cc1 ZINC000095387183 402031776 /nfs/dbraw/zinc/03/17/76/402031776.db2.gz BWVWENXGYPOIDQ-CYBMUJFWSA-N 0 0 314.389 2.209 50 10 DECARN CCCn1nnnc1CN(Cc1ccc(N(C)C)cc1)C1CC1 ZINC000071811041 402280701 /nfs/dbraw/zinc/28/07/01/402280701.db2.gz OVGPFFSZADCFPM-UHFFFAOYSA-N 0 0 314.437 2.314 50 10 DECARN CCCN1c2ccccc2C(=C2SC(=S)NC2=O)C1=O ZINC000001159985 276014721 /nfs/dbraw/zinc/01/47/21/276014721.db2.gz DAVGJJZDKMPSKE-KHPPLWFESA-N 0 0 304.396 2.302 50 10 DECARN COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2O)c1C ZINC000042117430 331690425 /nfs/dbraw/zinc/69/04/25/331690425.db2.gz KKYNURDTARFESL-UHFFFAOYSA-N 0 0 316.357 2.396 50 10 DECARN CC(C)CC(=O)N1CCOc2ccc(N3CCOCC3)cc2C1 ZINC000581789309 784780741 /nfs/dbraw/zinc/78/07/41/784780741.db2.gz ULTRSPFKXYHDNI-UHFFFAOYSA-N 0 0 318.417 2.290 50 10 DECARN CC[C@H](C)Cn1c(=O)[nH]nc1Sc1ncc([N+](=O)[O-])s1 ZINC000004394903 181106372 /nfs/dbraw/zinc/10/63/72/181106372.db2.gz WHICRIRVDPLYJQ-LURJTMIESA-N 0 0 315.380 2.133 50 10 DECARN Cc1ccc(N2NC(=O)/C(=C/c3ccccc3O)C2=O)cc1C ZINC000004997092 181187274 /nfs/dbraw/zinc/18/72/74/181187274.db2.gz GFENLIQQGWVUGL-GDNBJRDFSA-N 0 0 308.337 2.470 50 10 DECARN C[C@@H]1CCC[C@H](C)N1C(=O)C(=O)NCc1ccc(N(C)C)cc1 ZINC000170597746 355987807 /nfs/dbraw/zinc/98/78/07/355987807.db2.gz XVSJVWNPBPDMDL-OKILXGFUSA-N 0 0 317.433 2.158 50 10 DECARN CN(C)c1ccc(/C=C\C(=O)NC(=O)c2ccccc2O)cc1 ZINC000005931581 181297186 /nfs/dbraw/zinc/29/71/86/181297186.db2.gz OUOXWGOIQRXHGN-XFXZXTDPSA-N 0 0 310.353 2.428 50 10 DECARN O=C(Cc1ccon1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000096483726 193664514 /nfs/dbraw/zinc/66/45/14/193664514.db2.gz SRPOWRJPDLXFBY-HNNXBMFYSA-N 0 0 316.357 2.131 50 10 DECARN CN(C)c1ccc(CNC(=O)CSc2nncs2)cc1 ZINC000012534204 181771829 /nfs/dbraw/zinc/77/18/29/181771829.db2.gz UWZPELJRBGAXOZ-UHFFFAOYSA-N 0 0 308.432 2.013 50 10 DECARN CCCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000020603747 182237232 /nfs/dbraw/zinc/23/72/32/182237232.db2.gz TVOXIHMBBOWEKY-KRWDZBQOSA-N 0 0 319.449 2.042 50 10 DECARN CCN1C(=O)C(=CNc2cccc(Cl)c2C)C(=O)NC1=S ZINC000005817813 401731137 /nfs/dbraw/zinc/73/11/37/401731137.db2.gz QQZMCEURFKERPB-CLFYSBASSA-N 0 0 323.805 2.207 50 10 DECARN O=C(/C=C/c1ccc(N2CCOCC2)cc1)NCC1CCC1 ZINC000071888776 401692780 /nfs/dbraw/zinc/69/27/80/401692780.db2.gz APAAGAWXQPXOGA-RMKNXTFCSA-N 0 0 300.402 2.453 50 10 DECARN COc1ccc(N(CCC(N)=O)C[C@@H](O)c2ccccc2)cc1 ZINC000008705057 401755372 /nfs/dbraw/zinc/75/53/72/401755372.db2.gz SLJRMAQWPQAOLP-QGZVFWFLSA-N 0 0 314.385 2.111 50 10 DECARN CN(Cc1ncc[nH]1)C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000065528468 402125850 /nfs/dbraw/zinc/12/58/50/402125850.db2.gz AOHRORQWFUGYMS-UHFFFAOYSA-N 0 0 314.389 2.239 50 10 DECARN CCCN(N=Nc1nonc1OCC)c1nonc1OCC ZINC000252630035 402659552 /nfs/dbraw/zinc/65/95/52/402659552.db2.gz UTBFYMFRVJTROY-UHFFFAOYSA-N 0 0 311.302 2.165 50 10 DECARN N/C=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000013895855 295005822 /nfs/dbraw/zinc/00/58/22/295005822.db2.gz BHILJLHEMCRAML-WAYWQWQTSA-N 0 0 312.276 2.404 50 10 DECARN Cc1c2cccc(C)c2n(C)c1C(=O)N[C@H](C(N)=O)C(C)C ZINC000426544608 533967181 /nfs/dbraw/zinc/96/71/81/533967181.db2.gz AVCRBOPFMZLWSH-ZDUSSCGKSA-N 0 0 301.390 2.035 50 10 DECARN CCCOc1cc(N2CCC(O)CC2)ccc1NC(=O)COC ZINC000408515187 528631710 /nfs/dbraw/zinc/63/17/10/528631710.db2.gz BIHHHHUONCVDDY-UHFFFAOYSA-N 0 0 322.405 2.021 50 10 DECARN O=C(C1CCC1)N1CCOc2ccc(N3CCOCC3)cc2C1 ZINC000581789333 784781419 /nfs/dbraw/zinc/78/14/19/784781419.db2.gz WWYXCXXFQZNLOU-UHFFFAOYSA-N 0 0 316.401 2.044 50 10 DECARN Cc1cc(C(=O)NC2=NCCS2)c(C)n1-c1ccccn1 ZINC000084081353 539392422 /nfs/dbraw/zinc/39/24/22/539392422.db2.gz OHPFKLDGHYDCFH-UHFFFAOYSA-N 0 0 300.387 2.322 50 10 DECARN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(Br)c1 ZINC000000112548 180696632 /nfs/dbraw/zinc/69/66/32/180696632.db2.gz PSQWEVGHXMIKOI-XFFZJAGNSA-N 0 0 322.158 2.409 50 10 DECARN COc1ccc(CCN2C(=O)[C@@H](C)SC2=S)cc1OC ZINC000003615842 353992508 /nfs/dbraw/zinc/99/25/08/353992508.db2.gz VJCUUIJOMOFSRV-SECBINFHSA-N 0 0 311.428 2.495 50 10 DECARN COC(=O)C(C)(C)NC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000075646521 355098944 /nfs/dbraw/zinc/09/89/44/355098944.db2.gz XXYMWNTZFBSNPG-UHFFFAOYSA-N 0 0 315.373 2.171 50 10 DECARN O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc21 ZINC000006699464 181372432 /nfs/dbraw/zinc/37/24/32/181372432.db2.gz SKLMLYILNLHCKQ-UHFFFAOYSA-N 0 0 311.269 2.302 50 10 DECARN O=C1OCCN1CCc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000045816814 183530917 /nfs/dbraw/zinc/53/09/17/183530917.db2.gz ZMZOEJSRGCRSDH-UHFFFAOYSA-N 0 0 306.343 2.216 50 10 DECARN CN(C)c1ccc(CNC(=O)NCc2nccs2)cc1F ZINC000058292509 184101471 /nfs/dbraw/zinc/10/14/71/184101471.db2.gz QJSUXDUGQQHGDT-UHFFFAOYSA-N 0 0 308.382 2.348 50 10 DECARN O=C(/C=C/c1cccnc1)NCc1ccc(N2CCOCC2)cc1 ZINC000056199299 134779275 /nfs/dbraw/zinc/77/92/75/134779275.db2.gz VDDSEIYMQYMJEM-VMPITWQZSA-N 0 0 323.396 2.248 50 10 DECARN COc1ccccc1[C@H]1CC(=O)NC(NC(=O)c2ccccc2)=N1 ZINC000006868735 401733497 /nfs/dbraw/zinc/73/34/97/401733497.db2.gz GFKFBYMZYFVIIM-CQSZACIVSA-N 0 0 323.352 2.042 50 10 DECARN COc1ccc(/C=C2/SC(=O)N(CCC(N)=O)C2=S)cc1 ZINC000001799986 401710887 /nfs/dbraw/zinc/71/08/87/401710887.db2.gz VVNPUVNMYVSRIO-DHZHZOJOSA-N 0 0 322.411 2.408 50 10 DECARN Cc1ccc(C)n1-c1ccc(C(=O)N2CC[C@H](C(N)=O)C2)cc1 ZINC000053893481 402060487 /nfs/dbraw/zinc/06/04/87/402060487.db2.gz XAEOZOOMHFFGBA-HNNXBMFYSA-N 0 0 311.385 2.042 50 10 DECARN COc1ccc(N2CCN(Cc3nc(C4CC4)no3)CC2)cc1 ZINC000058157385 402098978 /nfs/dbraw/zinc/09/89/78/402098978.db2.gz IDBXGDODCRSAQB-UHFFFAOYSA-N 0 0 314.389 2.278 50 10 DECARN CCCN(Cc1ccccc1O)C(=O)CCNC(=O)OCC ZINC000069615872 402234484 /nfs/dbraw/zinc/23/44/84/402234484.db2.gz XDFCVKZXLSNBKK-UHFFFAOYSA-N 0 0 308.378 2.267 50 10 DECARN Cc1nnc([C@H]2COCCN2Cc2ccc(N(C)C)c(C)c2)o1 ZINC000293995085 403618676 /nfs/dbraw/zinc/61/86/76/403618676.db2.gz FRGVDUUEOOABSB-MRXNPFEDSA-N 0 0 316.405 2.326 50 10 DECARN Cc1cc(N(C)C)ccc1CNC(=O)c1cc(O)cc(O)c1 ZINC000134137877 196364116 /nfs/dbraw/zinc/36/41/16/196364116.db2.gz NXJQZAMZGZRNAC-UHFFFAOYSA-N 0 0 300.358 2.402 50 10 DECARN COc1ccc([C@@]23NCCCN2C(=O)c2ccccc23)c(O)c1 ZINC000071782947 295233071 /nfs/dbraw/zinc/23/30/71/295233071.db2.gz YPBOBFSCDHHQFC-SFHVURJKSA-N 0 0 310.353 2.051 50 10 DECARN Cc1ncoc1C(=O)N1CCOc2ccc(N(C)C)cc2C1 ZINC000575541612 784252268 /nfs/dbraw/zinc/25/22/68/784252268.db2.gz QJTLEKZVXWKMJW-UHFFFAOYSA-N 0 0 301.346 2.084 50 10 DECARN COc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000005013488 190620467 /nfs/dbraw/zinc/62/04/67/190620467.db2.gz YTCQCDGGQGUOJK-ARTYZJPSSA-N 0 0 313.313 2.154 50 10 DECARN CCN(C)c1ccc(CNC(=O)Cc2cc(C)on2)cc1F ZINC000081365471 539382764 /nfs/dbraw/zinc/38/27/64/539382764.db2.gz KCQOSBUJIHOPBN-UHFFFAOYSA-N 0 0 305.353 2.437 50 10 DECARN Cn1c2cc(F)ccc2c(=O)c(O)c1-c1ccc(O)c(O)c1 ZINC000072194246 191073728 /nfs/dbraw/zinc/07/37/28/191073728.db2.gz CVRIRXXIRXCNJM-UHFFFAOYSA-N 0 0 301.273 2.461 50 10 DECARN CN(C)c1cccc(CN(C)C(=O)c2cccc(O)c2O)c1 ZINC000193140485 356223054 /nfs/dbraw/zinc/22/30/54/356223054.db2.gz QHAGJIJRCZGZSZ-UHFFFAOYSA-N 0 0 300.358 2.436 50 10 DECARN COCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000006180168 181317808 /nfs/dbraw/zinc/31/78/08/181317808.db2.gz SCNPLQZVMJRWKK-DHZHZOJOSA-N 0 0 324.383 2.442 50 10 DECARN CN(C)[C@@H](C(=O)NCc1ccc(O)cc1O)c1ccccc1F ZINC000095372688 193436015 /nfs/dbraw/zinc/43/60/15/193436015.db2.gz SWYUMVDTFNLJCA-MRXNPFEDSA-N 0 0 318.348 2.156 50 10 DECARN CCC12CN3CC(CC)(CN(C1)C3c1ccccc1O)C2O ZINC000019320209 182115015 /nfs/dbraw/zinc/11/50/15/182115015.db2.gz KVUSYDDIDNYQLV-UHFFFAOYSA-N 0 0 302.418 2.189 50 10 biogenic DECARN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(C)nn1C ZINC000059733325 184140040 /nfs/dbraw/zinc/14/00/40/184140040.db2.gz QTABXCNNGWYMOR-UHFFFAOYSA-N 0 0 300.406 2.457 50 10 DECARN O=CN1N=C(c2ccccc2O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000066091609 184388816 /nfs/dbraw/zinc/38/88/16/184388816.db2.gz IZRQQFNTVFIKRQ-CQSZACIVSA-N 0 0 310.309 2.428 50 10 DECARN COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000007908255 401745654 /nfs/dbraw/zinc/74/56/54/401745654.db2.gz JPZIVZKYRZMVEE-UHFFFAOYSA-N 0 0 320.414 2.240 50 10 DECARN Cc1cc(CNC(=O)CCc2cnn(C)c2)ccc1N(C)C ZINC000071896280 401693846 /nfs/dbraw/zinc/69/38/46/401693846.db2.gz PBRMAOZBASDFSG-UHFFFAOYSA-N 0 0 300.406 2.044 50 10 DECARN Cc1cc(O)c(CN(C)[C@@H]2CCS(=O)(=O)C2)cc1C(C)C ZINC000027165313 401844020 /nfs/dbraw/zinc/84/40/20/401844020.db2.gz XLVUJEQMBRKVAJ-CQSZACIVSA-N 0 0 311.447 2.443 50 10 DECARN Cc1cc(C)n2ncc(C(=O)N(C)Cc3ccccc3O)c2n1 ZINC000036390988 401904967 /nfs/dbraw/zinc/90/49/67/401904967.db2.gz YXTHZVHPGLASRT-UHFFFAOYSA-N 0 0 310.357 2.324 50 10 DECARN Cc1nnc([C@H](C)N(C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978522 402040833 /nfs/dbraw/zinc/04/08/33/402040833.db2.gz SNCFWEFGVGMOEE-ZDUSSCGKSA-N 0 0 316.405 2.408 50 10 DECARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2O)N3)C1 ZINC000004899104 277187194 /nfs/dbraw/zinc/18/71/94/277187194.db2.gz GOKCPNMELZKZBV-AWEZNQCLSA-N 0 0 315.398 2.296 50 10 DECARN COc1ccc(N2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])c1 ZINC000004741172 277908902 /nfs/dbraw/zinc/90/89/02/277908902.db2.gz QTHNJDRXMDNMAO-UHFFFAOYSA-N 0 0 321.377 2.298 50 10 DECARN