smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=[NH+][N-]c1nc(N)cs1)c1ccc(N2CCOCC2)cc1 ZINC000096927933 185392056 /nfs/dbraw/zinc/39/20/56/185392056.db2.gz CUUYVLGRXQIXPP-WOJGMQOQSA-N 0 0 317.418 1.917 1 30 DDEFRN CNc1nc(N[C@@]2(C#N)CCC[C@H](C)C2)nc(-n2cncn2)n1 ZINC000096928556 185392163 /nfs/dbraw/zinc/39/21/63/185392163.db2.gz LIVSQBNDGSGMTK-HZMBPMFUSA-N 0 0 313.369 1.378 1 30 DDEFRN CNc1nc(N[C@]2(C#N)CCC[C@H](C)C2)nc(-n2cncn2)n1 ZINC000096928554 185392330 /nfs/dbraw/zinc/39/23/30/185392330.db2.gz LIVSQBNDGSGMTK-IINYFYTJSA-N 0 0 313.369 1.378 1 30 DDEFRN C=CCN([C@@H]1CC(=O)N1CC=C)S(=O)(=O)c1ccc(C)cc1 ZINC000006004698 181305215 /nfs/dbraw/zinc/30/52/15/181305215.db2.gz ZENIVTWRELYEBV-OAHLLOKOSA-N 0 0 320.414 1.916 1 30 DDEFRN O=C(CS)NCCCC(=O)Nc1cnc2ccccc2c1 ZINC000028521893 182526025 /nfs/dbraw/zinc/52/60/25/182526025.db2.gz VEKDAVOBEATBGX-UHFFFAOYSA-N 0 0 303.387 2.000 1 30 DDEFRN Cn1cccc1C(=O)N1CCc2ccc(C(=O)NO)cc2CC1 ZINC000096933605 185392752 /nfs/dbraw/zinc/39/27/52/185392752.db2.gz GECJKABPAPCNMH-UHFFFAOYSA-N 0 0 313.357 1.385 1 30 DDEFRN C=CCN1CCC[C@H]([C@H](O)c2ccc3c(c2)OCCO3)C1=O ZINC000103282788 185443889 /nfs/dbraw/zinc/44/38/89/185443889.db2.gz NTPLAUOUNDKGHK-CZUORRHYSA-N 0 0 303.358 1.916 1 30 DDEFRN COC(=O)CCNC(=O)[C@]1(CS)CCc2ccccc2C1 ZINC000026170721 182432021 /nfs/dbraw/zinc/43/20/21/182432021.db2.gz GRKIASCSNPRXRF-MRXNPFEDSA-N 0 0 307.415 1.771 1 30 DDEFRN C[C@@H]1O[C@@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O ZINC000169676944 278065006 /nfs/dbraw/zinc/06/50/06/278065006.db2.gz MCSWCIQAECMQGP-JQYKGZEPSA-N 0 0 302.238 1.348 1 30 in-man DDEFRN COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O ZINC000013908520 560220936 /nfs/dbraw/zinc/22/09/36/560220936.db2.gz BVPTZDRKEDPTOX-WBMJQRKESA-N 0 0 302.282 1.045 1 30 in-vitro DDEFRN CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@@H]1O ZINC000003775888 181045303 /nfs/dbraw/zinc/04/53/03/181045303.db2.gz GOUOCUJCRRRCNC-WBVHZDCISA-N 0 0 308.337 1.893 1 30 DDEFRN CC1=C[C@@]2(C)[C@H]([C@@H]3C(C)=C[C@@]2(C)C(=O)[C@]3(C)O)[C@@](C)(O)C1=O ZINC000017311923 182083016 /nfs/dbraw/zinc/08/30/16/182083016.db2.gz WBZCZIHIHOEFJK-WTSVTZNLSA-N 0 0 304.386 1.805 1 30 DDEFRN COc1cccc(CN2CCC=C(CCC(=O)NO)C2=O)c1 ZINC000028955226 182547242 /nfs/dbraw/zinc/54/72/42/182547242.db2.gz LIKJEVWDLMKODL-UHFFFAOYSA-N 0 0 304.346 1.640 1 30 DDEFRN C=CCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O ZINC000101928068 193849563 /nfs/dbraw/zinc/84/95/63/193849563.db2.gz LGEGFYQZXTWGTH-XRZYUTHKSA-N 0 0 301.298 1.206 1 30 DDEFRN CC(C)S(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O ZINC000040786460 183133905 /nfs/dbraw/zinc/13/39/05/183133905.db2.gz MTCXUHCICSJXHK-LBPRGKRZSA-N 0 0 311.359 1.274 1 30 DDEFRN COc1c2cc(C)oc(=O)c2c(O)c2c1C(=O)C(OC)=CC2=O ZINC000014814986 560226551 /nfs/dbraw/zinc/22/65/51/560226551.db2.gz WLLOBDXUIMMLIA-UHFFFAOYSA-N 0 0 316.265 1.725 1 30 biogenic,in-vitro DDEFRN COc1ccc(C[C@H]2C(=O)CCN2C(=O)[C@@H](C)CS)cc1 ZINC000042921060 183318570 /nfs/dbraw/zinc/31/85/70/183318570.db2.gz KBTIIJJXAKTFCW-FZMZJTMJSA-N 0 0 307.415 1.974 1 30 DDEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=C1C(=O)C=C(C)[C@@H]12 ZINC000070454914 560047962 /nfs/dbraw/zinc/04/79/62/560047962.db2.gz YFPJBKYKFAPKTA-ARLBYUKCSA-N 0 0 302.326 1.881 1 30 biogenic,in-vitro DDEFRN CN(C)C(=O)c1cc2ncc(C(=O)N(C)CCC#N)cc2n1C ZINC000072322794 191121617 /nfs/dbraw/zinc/12/16/17/191121617.db2.gz UIFVUXHZMHHNES-UHFFFAOYSA-N 0 0 313.361 1.261 2 30 DDEFRN C#CCNC(=O)C1=C[C@@H](C2CC2)[C@H](CCCO)[C@@H](OCC)O1 ZINC000013656431 181874182 /nfs/dbraw/zinc/87/41/82/181874182.db2.gz GPOIXRBWWGESBD-ZQIUZPCESA-N 0 0 307.390 1.427 3 30 DDEFRN COc1cccc2c1C(=O)/C(=C(\CO)[C@@H]1OC(=O)C[C@H]1C)O2 ZINC000043058943 183333018 /nfs/dbraw/zinc/33/30/18/183333018.db2.gz MZQDVARUQLLSGL-DAASKRTBSA-N 0 0 304.298 1.468 1 30 DDEFRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OCC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12 ZINC000073139241 191282374 /nfs/dbraw/zinc/28/23/74/191282374.db2.gz YXYLQALWYQEJAY-LAMAJPJRSA-N 0 0 308.374 1.485 1 30 in-vitro DDEFRN CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@]2(O)[C@@H]1C(C)(C)C[C@@]2(C)C=O ZINC000038927269 183012601 /nfs/dbraw/zinc/01/26/01/183012601.db2.gz SJFIYVCSGNWVPJ-PQVRDHEWSA-N 0 0 310.390 1.755 1 30 DDEFRN CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCCC3)nn21 ZINC000096928495 185392355 /nfs/dbraw/zinc/39/23/55/185392355.db2.gz WGFFXBLCXQTATG-UHFFFAOYSA-N 0 0 313.390 1.767 1 30 DDEFRN CNc1nc(N[C@]2(C#N)CCCC[C@H]2C)nc(-n2cncn2)n1 ZINC000096928549 185392386 /nfs/dbraw/zinc/39/23/86/185392386.db2.gz UXLDVTGKXLPYTO-YGRLFVJLSA-N 0 0 313.369 1.378 1 30 DDEFRN Nc1ccc(-c2ccc(C=NN3C(=O)NC(=O)[C@@H]3O)o2)cc1 ZINC000002005110 180905213 /nfs/dbraw/zinc/90/52/13/180905213.db2.gz XRYIVRKCTDPVRE-HFVKVNHUSA-N 0 0 300.274 1.573 1 30 DDEFRN Cc1nn(C)c2ncc(C(N)=O)c(Nc3cccc(C#N)c3)c12 ZINC000013588206 181866684 /nfs/dbraw/zinc/86/66/84/181866684.db2.gz CNTOLDSXODWVGI-UHFFFAOYSA-N 0 0 306.329 1.991 1 30 DDEFRN C[C@@H]1O[C@@H]2OC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O ZINC000254133287 279056995 /nfs/dbraw/zinc/05/69/95/279056995.db2.gz MCSWCIQAECMQGP-DOEYOQGCSA-N 0 0 302.238 1.348 1 30 DDEFRN CCNC(=NS(=O)(=O)c1ccccc1)N1C[C@H](CC)C=N1 ZINC000072124887 191041969 /nfs/dbraw/zinc/04/19/69/191041969.db2.gz VNEUIKGLJZGLRD-GFCCVEGCSA-N 0 0 308.407 1.668 1 30 DDEFRN C=C1C(=O)O[C@H]2C=C(C)[C@@H]3[C@@H](C[C@@H]12)[C@](C)(O)C[C@@H]3OC(C)=O ZINC000015059390 290892630 /nfs/dbraw/zinc/89/26/30/290892630.db2.gz UTPGJEROJZHISI-UDSOWZMRSA-N 0 0 306.358 1.753 1 30 biogenic,in-vitro DDEFRN CC[C@H](C)C(=O)OCC[C@@H](O)/C=C/C=C\C#CC#C/C=C/CO ZINC000033832572 290895263 /nfs/dbraw/zinc/89/52/63/290895263.db2.gz FPLZCZIWZSNUDH-RAITYHCOSA-N 0 0 316.397 1.994 1 30 biogenic,in-vitro DDEFRN COc1ccc(C[C@H]2C(=O)CCN2C(=O)[C@H](C)CS)cc1 ZINC000042921062 183318554 /nfs/dbraw/zinc/31/85/54/183318554.db2.gz KBTIIJJXAKTFCW-RISCZKNCSA-N 0 0 307.415 1.974 1 30 DDEFRN CC(=O)NC[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 ZINC000043070165 183333504 /nfs/dbraw/zinc/33/35/04/183333504.db2.gz GSWSISZNXYDPHB-XZCCHYJMSA-N 0 0 311.725 1.242 1 30 DDEFRN COc1cc(O)c2c(c1O)CC(C)=C[C@@H](O)C[C@@]1(C)O[C@@H]1C2=O ZINC000096921322 185391768 /nfs/dbraw/zinc/39/17/68/185391768.db2.gz UPIWWAMGNOLUMT-WKQJMJEJSA-N 0 0 320.341 1.700 1 30 DDEFRN COC(=O)N=C([N-]C(=O)OC)NCCC[NH+]1CCC(C)CC1 ZINC000038781812 183009037 /nfs/dbraw/zinc/00/90/37/183009037.db2.gz IKORVBCZQRXDDY-UHFFFAOYSA-N 0 0 314.386 1.381 1 30 DDEFRN CCOC(=O)[C@@H](C)SC1=C(N)C(=O)c2ccccc2C1=O ZINC000040584779 183105850 /nfs/dbraw/zinc/10/58/50/183105850.db2.gz YMHKSLOTGLIOAT-MRVPVSSYSA-N 0 0 305.355 1.921 1 30 DDEFRN Cc1nc2cc3c(cc2c(=O)n1/N=C/c1ccccn1)OCO3 ZINC000045340175 183499040 /nfs/dbraw/zinc/49/90/40/183499040.db2.gz KLOKOKJSXUUVKG-QGMBQPNBSA-N 0 0 308.297 1.711 1 30 DDEFRN CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC ZINC000003821308 181047130 /nfs/dbraw/zinc/04/71/30/181047130.db2.gz DGGKRIGJIQRXQD-LLVKDONJSA-N 0 0 308.334 1.307 1 30 in-vitro DDEFRN COC1=C[C@]2(CCC(=O)O2)[C@@H]2Cc3ccccc3[C@H](O)[C@@H]2C1=O ZINC000006018834 181306363 /nfs/dbraw/zinc/30/63/63/181306363.db2.gz NRTWWORCIYYHQH-GMLZMKKNSA-N 0 0 314.337 1.697 1 30 DDEFRN C#CCn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O ZINC000013776386 181894668 /nfs/dbraw/zinc/89/46/68/181894668.db2.gz VWMDMXCUVUNADG-UHFFFAOYSA-N 0 0 300.362 1.115 1 30 DDEFRN CCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043834843 183387312 /nfs/dbraw/zinc/38/73/12/183387312.db2.gz GMDMVIVFFXESDQ-ZDUSSCGKSA-O 0 0 302.439 1.806 1 30 DDEFRN Cc1nc2cc3c(cc2c(=O)n1/N=C/c1ccncc1)OCO3 ZINC000045356708 183500800 /nfs/dbraw/zinc/50/08/00/183500800.db2.gz AVAOHCJNFHBAIW-QGMBQPNBSA-N 0 0 308.297 1.711 1 30 DDEFRN Cc1ccc(-c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)o1 ZINC000028875566 134672281 /nfs/dbraw/zinc/67/22/81/134672281.db2.gz XUWOAKPBXLKUPS-UHFFFAOYSA-N 0 0 309.329 1.812 1 30 DDEFRN CN1CCC2=CC(=O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909148 185391041 /nfs/dbraw/zinc/39/10/41/185391041.db2.gz VHFSUAHLWJCOIN-ARFHVFGLSA-N 0 0 313.309 1.251 1 30 DDEFRN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21 ZINC000100779181 571830076 /nfs/dbraw/zinc/83/00/76/571830076.db2.gz QONYNSMAVSRIRD-YGAKXDNPSA-N 0 0 304.342 1.961 1 30 endogenous,in-man DDEFRN Cn1c(/C=C/c2ccc(C#N)cc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095597526 185382325 /nfs/dbraw/zinc/38/23/25/185382325.db2.gz FWYHZAHCIAKXRA-CMDGGOBGSA-N 0 0 320.352 1.618 1 30 DDEFRN COc1cccc(Nc2ncc3ncc(=O)n(CCC#N)c3n2)c1 ZINC000004238581 181087163 /nfs/dbraw/zinc/08/71/63/181087163.db2.gz XBOMJAJPLPEHSF-UHFFFAOYSA-N 0 0 322.328 1.852 1 30 DDEFRN COC(=O)c1ccc2c(c1C(=O)OC)C(=O)[C@@H]1O[C@@H]1C2(C)C ZINC000040845973 183140929 /nfs/dbraw/zinc/14/09/29/183140929.db2.gz ANUYDKCQTQQTEL-STQMWFEESA-N 0 0 304.298 1.501 1 30 DDEFRN CC1=NN(C(N)=S)C(=O)C1=NNc1cc([N+](=O)[O-])ccc1C ZINC000101496835 276186442 /nfs/dbraw/zinc/18/64/42/276186442.db2.gz QCTBKEWUZJQDBH-GDNBJRDFSA-N 0 0 320.334 1.133 3 30 DDEFRN C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O ZINC000096933591 185392738 /nfs/dbraw/zinc/39/27/38/185392738.db2.gz HFRWLEGPUPZQLA-CYBMUJFWSA-N 0 0 309.369 1.766 1 30 DDEFRN CC(=O)O[C@H]1CCCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O ZINC000005501334 181250891 /nfs/dbraw/zinc/25/08/91/181250891.db2.gz DQBAFHSEZZMUNI-JTQLQIEISA-N 0 0 315.329 1.250 1 30 DDEFRN CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1 ZINC000016052299 182030996 /nfs/dbraw/zinc/03/09/96/182030996.db2.gz BLIQFUCBRCDFAI-ZDUSSCGKSA-N 0 0 311.428 1.782 1 30 in-vivo DDEFRN C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3[C@H](OC(C)=O)[C@@H]12 ZINC000040866382 183144693 /nfs/dbraw/zinc/14/46/93/183144693.db2.gz QBVSABVMVPCSEJ-JWKUIGNISA-N 0 0 308.374 1.833 1 30 biogenic DDEFRN CN(C)C(=NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000003934784 181058150 /nfs/dbraw/zinc/05/81/50/181058150.db2.gz YACYRSRUYSDRTK-KGLIPLIRSA-N 0 0 313.361 1.120 1 30 DDEFRN Cc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O ZINC000004238342 181086764 /nfs/dbraw/zinc/08/67/64/181086764.db2.gz PKTGUGDBDRITEF-UHFFFAOYSA-N 0 0 321.340 1.988 1 30 DDEFRN C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O1 ZINC000005763526 181281404 /nfs/dbraw/zinc/28/14/04/181281404.db2.gz PJHRIHGUXQTQLU-NVXYJICISA-N 0 0 308.330 1.674 1 30 DDEFRN CN(/N=C\c1cccnc1)C1=NS(=O)(=O)c2ccccc21 ZINC000013114124 181829236 /nfs/dbraw/zinc/82/92/36/181829236.db2.gz BEJXPVNCHOTKDK-YBEGLDIGSA-N 0 0 300.343 1.496 1 30 DDEFRN O=C(Nc1cn(-c2cccc(F)c2)cn1)ON1C(=O)CCC1=O ZINC000043664119 183377509 /nfs/dbraw/zinc/37/75/09/183377509.db2.gz PFHKBXGZQSDFOP-UHFFFAOYSA-N 0 0 318.264 1.624 1 30 DDEFRN COc1cc(/C=N\n2cnnc2)ccc1OC(=O)c1cccnc1 ZINC000033315453 522011362 /nfs/dbraw/zinc/01/13/62/522011362.db2.gz IQWJOVUIMLVYFJ-ZBKNUEDVSA-N 0 0 323.312 1.783 1 30 DDEFRN C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO ZINC000096910097 185390969 /nfs/dbraw/zinc/39/09/69/185390969.db2.gz FAEOGLUWPYBICG-CYBMUJFWSA-N 0 0 308.337 1.710 1 30 DDEFRN CN1CC[C@@H]([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O ZINC000026962687 182459150 /nfs/dbraw/zinc/45/91/50/182459150.db2.gz CGZCMTGCDSLLPV-NILFDRSVSA-N 0 0 300.358 1.652 1 30 DDEFRN CCNC(=NS(=O)(=O)c1cccc(C)c1)N1C[C@H](CC)C=N1 ZINC000072124448 191042266 /nfs/dbraw/zinc/04/22/66/191042266.db2.gz DXYCXZTUUILQEE-CYBMUJFWSA-N 0 0 322.434 1.977 1 30 DDEFRN CN(C)c1ccc(C=NNC2=NC(=O)C(=Cc3ccco3)N2)cc1 ZINC000005849115 181288992 /nfs/dbraw/zinc/28/89/92/181288992.db2.gz WTVIUSGONOKESV-ODXRKRKHSA-N 0 0 323.356 1.796 1 30 DDEFRN CCOC(=O)C1=C(S(=O)(=O)N=C2NCCS2)CCCC1 ZINC000040973740 183153884 /nfs/dbraw/zinc/15/38/84/183153884.db2.gz SDKMRTSXQSBIPW-SNVBAGLBSA-N 0 0 318.420 1.051 1 30 DDEFRN COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)C1=CC(=O)C(=O)C3 ZINC000032275848 190657933 /nfs/dbraw/zinc/65/79/33/190657933.db2.gz ZWQASBQIJWESEN-XIKOKIGWSA-N 0 0 313.353 1.850 1 30 DDEFRN C=C[C@@H](O)C#CC#C[C@@H](O)[C@H](O)[C@H]1O[C@H]1CCCCCCC ZINC000085531627 290893333 /nfs/dbraw/zinc/89/33/33/290893333.db2.gz QKKORMFLDIWTDJ-ZBRFXRBCSA-N 0 0 306.402 1.390 1 30 biogenic,in-vitro DDEFRN CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000040380245 183058681 /nfs/dbraw/zinc/05/86/81/183058681.db2.gz KNPFXPBWZZUESF-YPMHNXCESA-N 0 0 316.398 1.392 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1[C@H]1C[C@@]1(C)[C@@H]1C[C@H](OC(=O)OC)[C@H](C)[C@]21O ZINC000040414443 183063573 /nfs/dbraw/zinc/06/35/73/183063573.db2.gz ZNSFYAMRAQGIJD-GJDZSGEJSA-N 0 0 322.357 1.663 1 30 DDEFRN C=CC[C@H](OC)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040251 581097184 /nfs/dbraw/zinc/09/71/84/581097184.db2.gz XZTLEADSZXAUQZ-FJTTXLAGSA-N 0 0 310.394 1.090 1 30 DDEFRN CC(NCCN1CCOCC1)=C1C(=O)c2ccccc2C1=O ZINC000006530836 181350903 /nfs/dbraw/zinc/35/09/03/181350903.db2.gz YHDCGPHBRPGGMT-LDADJPATSA-N 0 0 300.358 1.945 1 30 DDEFRN O=C(NO)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 ZINC000028763248 182537824 /nfs/dbraw/zinc/53/78/24/182537824.db2.gz CPXITLOGZQPHIB-UHFFFAOYSA-N 0 0 312.391 1.277 1 30 DDEFRN COCCN1C(=O)[C@H](C(=O)OC)CC2=C1CC(C)(C)CC2=O ZINC000061942705 184197261 /nfs/dbraw/zinc/19/72/61/184197261.db2.gz XGXWHSUXLZCZPQ-LLVKDONJSA-N 0 0 309.362 1.298 3 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]12 ZINC000085541419 290892940 /nfs/dbraw/zinc/89/29/40/290892940.db2.gz WVJZWGBZQIZLSZ-QATCGIPISA-N 0 0 322.357 1.515 1 30 biogenic,in-vitro DDEFRN C[C@H](C(=O)NO)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2 ZINC000013606202 181868142 /nfs/dbraw/zinc/86/81/42/181868142.db2.gz DVEOBSPPWFQBIB-QMMMGPOBSA-N 0 0 313.309 1.842 1 30 DDEFRN CC(C)N(C(=O)C12C3[C@@H]4C5(C#N)C([C@]1(C#N)[C@@H]35)[C@@]42C#N)C(C)C ZINC000018144544 182094297 /nfs/dbraw/zinc/09/42/97/182094297.db2.gz KAKSBSXQVDCOTR-YQQZYFJPSA-N 0 0 306.369 1.681 1 30 DDEFRN CC(C)[C@H]([NH2+][C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)C(=O)[O-] ZINC000096941777 185393288 /nfs/dbraw/zinc/39/32/88/185393288.db2.gz QTJIHTVVWWIHKA-SOUVJXGZSA-N 0 0 318.373 1.830 1 30 DDEFRN C[C@H](c1c[nH]c2ccccc21)[C@@H]1S/C(=N/CCO)NC1=O ZINC000032139464 190658042 /nfs/dbraw/zinc/65/80/42/190658042.db2.gz RGZBGNYUUVQVLJ-RNCFNFMXSA-N 0 0 303.387 1.851 1 30 DDEFRN CC(=O)O[C@H]1C[C@@H](C)[C@@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O ZINC000038539444 183001539 /nfs/dbraw/zinc/00/15/39/183001539.db2.gz SJFIYVCSGNWVPJ-SDLFRHKASA-N 0 0 310.390 1.755 1 30 DDEFRN CONC(=O)NCC1=C(C)C=C2C1=C(C)C1(CC1)[C@@](C)(O)C2=O ZINC000045260977 183492359 /nfs/dbraw/zinc/49/23/59/183492359.db2.gz MAMZAIZVLUGCOZ-INIZCTEOSA-N 0 0 318.373 1.534 1 30 DDEFRN CCOC(=O)c1sc2ncn(/N=C\N(C)C)c(=O)c2c1C ZINC000100446134 221486320 /nfs/dbraw/zinc/48/63/20/221486320.db2.gz DHWZWBARMASKJP-CHHVJCJISA-N 0 0 308.363 1.296 1 30 DDEFRN O=C1c2c(cc(O)cc2O)O/C1=C/c1cc(O)c(O)c(O)c1 ZINC000006524387 560206069 /nfs/dbraw/zinc/20/60/69/560206069.db2.gz ACAAVKGSTVOIQB-KGVSQERTSA-N 0 0 302.238 1.831 1 30 in-vitro DDEFRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)C[C@H]12 ZINC000096929785 185392359 /nfs/dbraw/zinc/39/23/59/185392359.db2.gz JRTIKBMBXBPGNG-XFGMNWCASA-N 0 0 308.374 1.833 1 30 DDEFRN C=C(C(=O)OCCO)[C@H](O)c1ccc(Br)cc1 ZINC000072178876 191070788 /nfs/dbraw/zinc/07/07/88/191070788.db2.gz KMCJMYWCKCYKIN-NSHDSACASA-N 0 0 301.136 1.574 1 30 DDEFRN C=CCO[C@@H]1[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000044169590 352380813 /nfs/dbraw/zinc/38/08/13/352380813.db2.gz HSOXWCQWDJWNDH-NQLMQOPMSA-N 0 0 322.357 1.404 2 30 DDEFRN N#CCCc1nc2ccc(Br)cc2c(=O)n1CCO ZINC000001626373 180880988 /nfs/dbraw/zinc/88/09/88/180880988.db2.gz VGHSZGZMFDMBAW-UHFFFAOYSA-N 0 0 322.162 1.607 1 30 DDEFRN CCCCCC#CC(=O)Nc1cccc(S(=O)(=O)CCO)c1 ZINC000013487926 181854796 /nfs/dbraw/zinc/85/47/96/181854796.db2.gz BRBLMBTUZCCHCR-UHFFFAOYSA-N 0 0 323.414 1.975 1 30 DDEFRN CC(=O)N1CCC2(CC1)CC(=O)c1cc(C(=O)NO)ccc1O2 ZINC000073223131 191294710 /nfs/dbraw/zinc/29/47/10/191294710.db2.gz AZGGPTKZXQRFDL-UHFFFAOYSA-N 0 0 318.329 1.152 1 30 DDEFRN O=C1c2c(O)ccc(O)c2C(=O)C(N2CCC[C@H]2CO)=C1Cl ZINC000005498627 181249980 /nfs/dbraw/zinc/24/99/80/181249980.db2.gz HYRPQMWVJVEKAC-ZETCQYMHSA-N 0 0 323.732 1.384 1 30 DDEFRN Cn1c(/C=C2\Oc3ccc([N+](=O)[O-])cc3C2=O)ncc1[N+](=O)[O-] ZINC000028958431 182547180 /nfs/dbraw/zinc/54/71/80/182547180.db2.gz FEIYTKUHMARXPK-YHYXMXQVSA-N 0 0 316.229 1.853 1 30 DDEFRN COC(=O)C#C[C@@H](CCc1ccccc1)O/C=C/C(=O)OC ZINC000049052521 183707110 /nfs/dbraw/zinc/70/71/10/183707110.db2.gz AJYJTJKVEVLGQW-RDRICISKSA-N 0 0 302.326 1.868 1 30 DDEFRN NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Cl)cc21 ZINC000084727970 192461621 /nfs/dbraw/zinc/46/16/21/192461621.db2.gz YNONGHQYODXZIK-MDWZMJQESA-N 0 0 303.796 1.055 1 30 DDEFRN C=C1C(=O)C(OC)=C(OC)C(=O)C1C(=O)NCc1ccccc1 ZINC000043462859 183364952 /nfs/dbraw/zinc/36/49/52/183364952.db2.gz DTOBULJSTOLWDW-UHFFFAOYSA-N 0 0 315.325 1.276 1 30 DDEFRN C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO ZINC000061943344 184197762 /nfs/dbraw/zinc/19/77/62/184197762.db2.gz FVRHUEKHFIRWPG-CYBMUJFWSA-N 0 0 303.424 1.046 3 30 DDEFRN C[C@@H]1O[C@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O ZINC000073224560 279057047 /nfs/dbraw/zinc/05/70/47/279057047.db2.gz MCSWCIQAECMQGP-AQJWKLMKSA-N 0 0 302.238 1.348 1 30 in-man DDEFRN C=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC1=O ZINC000196251408 290675918 /nfs/dbraw/zinc/67/59/18/290675918.db2.gz BPBLQZHCVCIWBH-SNWBSQOPSA-N 0 0 320.341 1.388 1 30 biogenic DDEFRN CC[C@H](C)C(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO ZINC000033832568 290895260 /nfs/dbraw/zinc/89/52/60/290895260.db2.gz FPLZCZIWZSNUDH-BUGXHPSOSA-N 0 0 316.397 1.994 1 30 biogenic,in-vitro DDEFRN COc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1 ZINC000004238840 181086809 /nfs/dbraw/zinc/08/68/09/181086809.db2.gz CHYSVLFCRHFKET-UHFFFAOYSA-N 0 0 313.342 1.837 1 30 DDEFRN O=C1c2c(O)ccc(O)c2C(=O)C(N2CCC[C@@H]2CO)=C1Cl ZINC000005498626 181250113 /nfs/dbraw/zinc/25/01/13/181250113.db2.gz HYRPQMWVJVEKAC-SSDOTTSWSA-N 0 0 323.732 1.384 1 30 DDEFRN COc1ccc(-c2c(C#N)[n+]([O-])c3cc(OC)ccc3[n+]2[O-])cc1 ZINC000040914905 183148095 /nfs/dbraw/zinc/14/80/95/183148095.db2.gz AGGXQRMRMRWOLU-UHFFFAOYSA-N 0 0 323.308 1.662 1 30 DDEFRN C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2 ZINC000000019654 560176799 /nfs/dbraw/zinc/17/67/99/560176799.db2.gz WDTNKNNGHGOKBH-UHFFFAOYSA-N 0 0 309.325 1.616 1 30 in-vitro DDEFRN CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000017187614 182079147 /nfs/dbraw/zinc/07/91/47/182079147.db2.gz AGPXATUJARHHJF-VZZFWQQMSA-N 0 0 316.375 1.211 1 30 DDEFRN N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(O)cc1 ZINC000018153281 182095196 /nfs/dbraw/zinc/09/51/96/182095196.db2.gz GYIHPWFWFRELQC-UHFFFAOYSA-N 0 0 312.354 1.864 1 30 in-vitro DDEFRN CN(C)c1nc(N=NCc2ccc(C=O)cc2)nc(N(C)C)n1 ZINC000040403967 183062360 /nfs/dbraw/zinc/06/23/60/183062360.db2.gz JNXMUBNKBPDZML-CXUHLZMHSA-N 0 0 313.365 1.262 1 30 DDEFRN COCCN1C(=O)[C@@H](C(=O)OC)CC2=C1CC(C)(C)CC2=O ZINC000061942703 184197202 /nfs/dbraw/zinc/19/72/02/184197202.db2.gz XGXWHSUXLZCZPQ-NSHDSACASA-N 0 0 309.362 1.298 3 30 DDEFRN O=C(NCc1ccc(F)cc1)N[C@H](C(=O)NO)c1ccccc1 ZINC000095558593 185380029 /nfs/dbraw/zinc/38/00/29/185380029.db2.gz HTZOTADSJLZINZ-AWEZNQCLSA-N 0 0 317.320 1.872 1 30 DDEFRN CCOC(=O)c1cn(C[C@H]2CO2)c2c(F)cc(F)cc2c1=O ZINC000096909062 185390874 /nfs/dbraw/zinc/39/08/74/185390874.db2.gz GGLBPJLVEJTFGV-VIFPVBQESA-N 0 0 309.268 1.855 1 30 DDEFRN CCNC(=NS(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1 ZINC000072125854 191042273 /nfs/dbraw/zinc/04/22/73/191042273.db2.gz PIVYIINKJGNZJN-UHFFFAOYSA-N 0 0 308.407 1.668 1 30 DDEFRN C/C(=N\NC(=S)N1C[C@@H](C)O[C@H](C)C1)c1cccc[n+]1[O-] ZINC000017138759 182076973 /nfs/dbraw/zinc/07/69/73/182076973.db2.gz IIIMNUKINVPAJI-JUPAPPBASA-N 0 0 308.407 1.028 1 30 DDEFRN CC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)NO)c1 ZINC000029135187 182553733 /nfs/dbraw/zinc/55/37/33/182553733.db2.gz YSRBIYDEEXPRDU-BBRMVZONSA-N 0 0 303.314 1.025 1 30 DDEFRN O=C(CCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO ZINC000028528412 581101905 /nfs/dbraw/zinc/10/19/05/581101905.db2.gz RQFHPWOKYQVAQV-UHFFFAOYSA-N 0 0 305.359 1.348 1 30 DDEFRN Cn1cccc1C(=O)N1CCc2sc(C(=O)NO)cc2C1 ZINC000096933615 185392772 /nfs/dbraw/zinc/39/27/72/185392772.db2.gz KYSVZACPHOYSLE-UHFFFAOYSA-N 0 0 305.359 1.404 1 30 DDEFRN CC(=O)O[C@H]1CCn2c3c(c(C)c21)C(=O)C(N1CC1)=C(C)C3=O ZINC000005940328 181298673 /nfs/dbraw/zinc/29/86/73/181298673.db2.gz LUTXTTREGCEHPJ-NSHDSACASA-N 0 0 314.341 1.773 1 30 DDEFRN CN1CCCN([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1=O ZINC000026283477 182435749 /nfs/dbraw/zinc/43/57/49/182435749.db2.gz MJFKBHGKMOPHOL-CABCVRRESA-N 0 0 315.373 1.889 1 30 DDEFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] ZINC000100388470 574418321 /nfs/dbraw/zinc/41/83/21/574418321.db2.gz GMPMSVBVMPTPPM-SNVBAGLBSA-N 0 0 307.375 1.369 1 30 endogenous,in-vitro DDEFRN C#CCSc1nnc(CC)n1N1C(=O)c2ccccc2C1=O ZINC000084705624 192459096 /nfs/dbraw/zinc/45/90/96/192459096.db2.gz KXRSCKUTQUGAFC-UHFFFAOYSA-N 0 0 312.354 1.498 1 30 DDEFRN COC(C)(C)[C@@H]1C[C@@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1 ZINC000045483777 183510984 /nfs/dbraw/zinc/51/09/84/183510984.db2.gz PTEAJHVZALZNSN-HTWFXAOOSA-N 0 0 310.390 1.565 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCC)CC(=O)[C@@]21C ZINC000096903890 185390751 /nfs/dbraw/zinc/39/07/51/185390751.db2.gz BWGRYMNECUSKRT-MTVACGABSA-N 0 0 308.374 1.629 1 30 DDEFRN N#C[C@]12CCC3(OCCO3)[C@@H]3CO[C@H](Cc4ccc(O)cc41)[C@@H]32 ZINC000096917440 185391593 /nfs/dbraw/zinc/39/15/93/185391593.db2.gz RDDNCFUGWPJVAH-QBPKDAKJSA-N 0 0 313.353 1.878 1 30 DDEFRN N=C(NO)NN=Cc1cnc2cc(C(F)(F)F)ccc2c1O ZINC000005606412 181263152 /nfs/dbraw/zinc/26/31/52/181263152.db2.gz XISOYJXDSIPIEK-BLLMUTORSA-N 0 0 313.239 1.384 1 30 DDEFRN O=C(N[C@H]1CC2(C=CC(=O)C=C2)OC1=O)OCc1ccccc1 ZINC000005812100 181285768 /nfs/dbraw/zinc/28/57/68/181285768.db2.gz PGKQZJADGOPNLL-AWEZNQCLSA-N 0 0 313.309 1.662 1 30 DDEFRN NC(=O)Nc1sc(C#Cc2ccccc2F)cc1C(N)=O ZINC000028524197 182526392 /nfs/dbraw/zinc/52/63/92/182526392.db2.gz YKSVPNPJCHRTLT-UHFFFAOYSA-N 0 0 303.318 1.877 1 30 DDEFRN CCC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)CC ZINC000028342654 182521219 /nfs/dbraw/zinc/52/12/19/182521219.db2.gz GPMDYEMFMHPUCK-UHFFFAOYSA-N 0 0 311.345 1.869 1 30 DDEFRN C=C(COC(C)=O)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=C[C@@H](O)[C@@H]1C ZINC000040834421 183139956 /nfs/dbraw/zinc/13/99/56/183139956.db2.gz YSHGMEBFNCQBIY-GPJUBECRSA-N 0 0 306.358 1.117 1 30 DDEFRN O=c1c2cccc(C=NNC3=NCCN3)c2[nH]c2cccnc21 ZINC000040719061 183123748 /nfs/dbraw/zinc/12/37/48/183123748.db2.gz MRPQWXQJIQXXBZ-UKWGHVSLSA-N 0 0 306.329 1.371 1 30 DDEFRN O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO ZINC000003873248 181050955 /nfs/dbraw/zinc/05/09/55/181050955.db2.gz UDTWOBDYINGQOW-UHFFFAOYSA-N 0 0 320.370 1.925 1 30 DDEFRN CN1c2ccccc2[C@@]23CCN4C=C(C(=O)CO)[C@@H](C[C@H]12)C[C@H]43 ZINC000040939504 183149828 /nfs/dbraw/zinc/14/98/28/183149828.db2.gz JDYPCPDDHCLHBM-TUCQFJRYSA-N 0 0 310.397 1.686 1 30 DDEFRN CS(=O)(=O)O[C@@](O)(c1ccc(F)cc1)c1ccccc1N ZINC000306121926 409769780 /nfs/dbraw/zinc/76/97/80/409769780.db2.gz NFKWRRHLPDZCFO-AWEZNQCLSA-N 0 0 311.334 1.578 2 30 DDEFRN CC[C@@H]1C=NN(C(N)=NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000072124751 191041699 /nfs/dbraw/zinc/04/16/99/191041699.db2.gz OGKGWMDDDUMDAJ-SECBINFHSA-N 0 0 314.798 1.671 1 30 DDEFRN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccnc1)c1ccccc1 ZINC000006025601 181306912 /nfs/dbraw/zinc/30/69/12/181306912.db2.gz GZAKVZXHKPNHTD-HNNXBMFYSA-N 0 0 324.336 1.652 1 30 DDEFRN C[C@H](/C=C/C=C/C(=O)NO)NC(=O)c1ccc(N(C)C)cc1 ZINC000013489993 181855410 /nfs/dbraw/zinc/85/54/10/181855410.db2.gz WKNOENNYEQISRB-FRKDHNBESA-N 0 0 303.362 1.489 1 30 DDEFRN CCOC(=O)[C@H](C)SC1=C(N)C(=O)c2ccccc2C1=O ZINC000040584781 183105538 /nfs/dbraw/zinc/10/55/38/183105538.db2.gz YMHKSLOTGLIOAT-QMMMGPOBSA-N 0 0 305.355 1.921 1 30 DDEFRN NS(=O)(=O)c1ccc(C/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000049046778 183705760 /nfs/dbraw/zinc/70/57/60/183705760.db2.gz RODFEBSPUBMOBA-MHWRWJLKSA-N 0 0 319.342 1.861 1 30 DDEFRN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21 ZINC000100779184 571829968 /nfs/dbraw/zinc/82/99/68/571829968.db2.gz QONYNSMAVSRIRD-ROUZLJFBSA-N 0 0 304.342 1.961 1 30 endogenous,in-man DDEFRN N#CCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000149061044 186047391 /nfs/dbraw/zinc/04/73/91/186047391.db2.gz CSBIYKVNSGMDKD-SSTWWWIQSA-N 0 0 324.380 1.482 1 30 DDEFRN COc1ccc(Oc2ncc3ncc(=O)n(CCC#N)c3n2)cc1 ZINC000004238317 181086974 /nfs/dbraw/zinc/08/69/74/181086974.db2.gz PGEXOFHJZRYMDL-UHFFFAOYSA-N 0 0 323.312 1.901 1 30 DDEFRN CC(=O)N[C@H]1c2cc(C#N)c([N+](=O)[O-])cc2OC(C)(C)[C@H]1O ZINC000026579396 182447308 /nfs/dbraw/zinc/44/73/08/182447308.db2.gz PEIZUFDVKLUKKZ-STQMWFEESA-N 0 0 305.290 1.176 1 30 DDEFRN NC1=C(NC(=O)Cc2ccccc2F)C(=O)c2ccccc2C1=O ZINC000031841130 182625463 /nfs/dbraw/zinc/62/54/63/182625463.db2.gz CWPCZZOEQBIYFX-UHFFFAOYSA-N 0 0 324.311 1.734 1 30 DDEFRN COc1ccc([C@@H]2COC3=CC(=O)CC[C@]3(O)C2)c(O)c1OC ZINC000058590658 184124243 /nfs/dbraw/zinc/12/42/43/184124243.db2.gz WOKRCELVQNEUAD-BTDLBPIBSA-N 0 0 320.341 1.891 1 30 DDEFRN CCOc1ccccc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000003907038 181056157 /nfs/dbraw/zinc/05/61/57/181056157.db2.gz BQWIAFJHAWAESK-JQWIXIFHSA-N 0 0 312.416 1.575 3 30 DDEFRN CNC(=S)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21 ZINC000040421943 183064155 /nfs/dbraw/zinc/06/41/55/183064155.db2.gz JUSDRRTTZWKFFT-UHFFFAOYSA-N 0 0 318.280 1.335 1 30 DDEFRN Cc1nn(-c2ccccc2)c2ncn3c(ncc(C#N)c3=N)c12 ZINC000096929817 185392346 /nfs/dbraw/zinc/39/23/46/185392346.db2.gz GKDVTMRWBOFDGS-UHFFFAOYSA-N 0 0 301.313 1.728 1 30 DDEFRN N#CCN1c2cccn2S(=O)(=O)N(Cc2ccccc2)C1=O ZINC000096938790 185392879 /nfs/dbraw/zinc/39/28/79/185392879.db2.gz DLBBLGITJVDHRX-UHFFFAOYSA-N 0 0 316.342 1.547 1 30 DDEFRN C[C@H]1O[C@H]2OC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O ZINC000073224559 191295650 /nfs/dbraw/zinc/29/56/50/191295650.db2.gz MCSWCIQAECMQGP-LULVNUJMSA-N 0 0 302.238 1.348 1 30 in-man DDEFRN O=C1[C@@H]2CC[C@@H]3C(=O)C=C[C@@H](O)[C@H]3[C@@H]2C(=O)N1C1CCCCC1 ZINC000007998789 181517625 /nfs/dbraw/zinc/51/76/25/181517625.db2.gz UUPOVLKLMKSBFY-LKAFINOVSA-N 0 0 317.385 1.446 1 30 DDEFRN C=C1C(=O)[C@@H](OC(C)=O)C=C(C)C(=O)[C@@H](O)[C@@H]2[C@H]1CC2(C)C ZINC000014611972 571715065 /nfs/dbraw/zinc/71/50/65/571715065.db2.gz BBRNVDBLOTVLMB-LZDOVIBGSA-N 0 0 306.358 1.596 1 30 endogenous,in-man DDEFRN Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)[C@@H]2C ZINC000013555849 181861323 /nfs/dbraw/zinc/86/13/23/181861323.db2.gz FPKKAOJHJLHCLR-MRVPVSSYSA-N 0 0 309.391 1.078 1 30 DDEFRN COc1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1 ZINC000058480011 525436603 /nfs/dbraw/zinc/43/66/03/525436603.db2.gz IPCBLABCVDBYCB-NWANDNLSSA-N 0 0 312.329 1.130 1 30 DDEFRN N/C(=N\O)Nc1ccc(Oc2ccc(N/C(N)=N/O)cc2)cc1 ZINC000095584781 185381546 /nfs/dbraw/zinc/38/15/46/185381546.db2.gz WQWVJCYPOVMJQC-UHFFFAOYSA-N 0 0 316.321 1.711 1 30 DDEFRN CNc1nc(N[C@]2(C#N)CCCC[C@@H]2C)nc(-n2cncn2)n1 ZINC000096928550 185392243 /nfs/dbraw/zinc/39/22/43/185392243.db2.gz UXLDVTGKXLPYTO-HZMBPMFUSA-N 0 0 313.369 1.378 1 30 DDEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H]1O[C@]1(C)CCC[C@@H](C)[C@H]2OC(C)=O ZINC000095909835 290892624 /nfs/dbraw/zinc/89/26/24/290892624.db2.gz ZZIWIHVMLLHIPS-FUGODGNYSA-N 0 0 324.373 1.354 1 30 biogenic,in-vitro DDEFRN C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O ZINC000013118197 181830206 /nfs/dbraw/zinc/83/02/06/181830206.db2.gz CYTCTRAEJYIZRX-MGWQZFPTSA-N 0 0 308.374 1.977 1 30 DDEFRN O=C(CCCCCCNC(=O)[C@H]1Cc2ccccc2O1)NO ZINC000027556109 581101922 /nfs/dbraw/zinc/10/19/22/581101922.db2.gz PKUNUWVORBBOHE-CQSZACIVSA-N 0 0 306.362 1.562 1 30 DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(O)cc2=O)[C@@H]1O ZINC000003784716 181046191 /nfs/dbraw/zinc/04/61/91/181046191.db2.gz FBQCYDSZESTAFJ-CVEARBPZSA-N 0 0 312.325 1.547 1 30 DDEFRN O=C(CCC1=CCN(CCc2ccc([N+](=O)[O-])cc2)C1=O)NO ZINC000095579713 185380848 /nfs/dbraw/zinc/38/08/48/185380848.db2.gz XFDOOILCFVOGPC-UHFFFAOYSA-N 0 0 319.317 1.192 1 30 DDEFRN N/C(=N\O)c1ccc(COc2ccc(/C(N)=N/O)cc2)cc1 ZINC000096910537 185391066 /nfs/dbraw/zinc/39/10/66/185391066.db2.gz RCIRATXGGPNCKY-UHFFFAOYSA-N 0 0 300.318 1.455 1 30 DDEFRN C[C@]12COS(=O)(=O)CC1=C(c1ccc(Cl)cc1)C(=O)O2 ZINC000169343894 197744140 /nfs/dbraw/zinc/74/41/40/197744140.db2.gz MXVBRFUHXOACAM-ZDUSSCGKSA-N 0 0 314.746 1.769 1 30 DDEFRN COc1ccc(C2=C3CS(=O)(=O)OC[C@]3(C)OC2=O)cc1 ZINC000169343902 197744780 /nfs/dbraw/zinc/74/47/80/197744780.db2.gz HTIHUXKZLLKKSH-AWEZNQCLSA-N 0 0 310.327 1.124 1 30 DDEFRN CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1 ZINC000004238709 181086857 /nfs/dbraw/zinc/08/68/57/181086857.db2.gz TWTZBYAPFRQKMZ-UHFFFAOYSA-N 0 0 320.356 1.833 1 30 DDEFRN CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCCC2)cc1 ZINC000004477726 181112271 /nfs/dbraw/zinc/11/22/71/181112271.db2.gz SNWIOFAGZDVWLG-AQTBWJFISA-N 0 0 318.402 1.566 2 30 DDEFRN N#CNC(=N[C@H]1CC2CCC1CC2)Nc1ccc(N)[n+]([O-])c1 ZINC000013600739 181867471 /nfs/dbraw/zinc/86/74/71/181867471.db2.gz AMWMPMDGJMTLJO-XIVSLSHWSA-N 0 0 300.366 1.319 1 30 DDEFRN CN1CCCN([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C1=O ZINC000026283471 182436023 /nfs/dbraw/zinc/43/60/23/182436023.db2.gz MJFKBHGKMOPHOL-GJZGRUSLSA-N 0 0 315.373 1.889 1 30 DDEFRN C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](OC(C)=O)C[C@H](C)[C@@]34O[C@H]4[C@H]12 ZINC000040423495 183065433 /nfs/dbraw/zinc/06/54/33/183065433.db2.gz AOVLGLZOEXTWJV-LDVRNILUSA-N 0 0 306.358 1.993 1 30 DDEFRN CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C1CCCCC1 ZINC000013763166 181891737 /nfs/dbraw/zinc/89/17/37/181891737.db2.gz DZRKOSXZXKLSDC-UHFFFAOYSA-N 0 0 323.418 1.551 1 30 DDEFRN CO[C@H]1O[C@H](C)[C@@H](O)C[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000017187616 182079296 /nfs/dbraw/zinc/07/92/96/182079296.db2.gz AGPXATUJARHHJF-SAXRGWBVSA-N 0 0 316.375 1.211 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]3[C@H](COC(C)=O)[C@@H](O)C[C@H]3C(=C)CC[C@@H]12 ZINC000095909239 560060018 /nfs/dbraw/zinc/06/00/18/560060018.db2.gz JZLNEGYYSYMRBG-KLOLGFOXSA-N 0 0 306.358 1.611 1 30 biogenic,in-vitro DDEFRN NC(=O)N=C1N[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1 ZINC000005846182 181289089 /nfs/dbraw/zinc/28/90/89/181289089.db2.gz OUPOPKGMZUORSH-HNNXBMFYSA-N 0 0 322.368 1.664 1 30 DDEFRN N#CC1CC[NH+](Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1 ZINC000072107527 191037889 /nfs/dbraw/zinc/03/78/89/191037889.db2.gz HHIAEWNRSFSKAC-UHFFFAOYSA-N 0 0 311.341 1.733 1 30 DDEFRN N#C[C@]12C(=O)N=C(N)[C@]1(C#N)[C@H](c1ccco1)NC1=C2CCCC1 ZINC000005924152 181296839 /nfs/dbraw/zinc/29/68/39/181296839.db2.gz XCSILLPYJWNBHH-JQFCIGGWSA-N 0 0 321.340 1.669 1 30 DDEFRN NC(N)=NC(=O)[C@H]1C[C@@H]1c1ccc(F)c(Br)c1 ZINC000013864215 181908213 /nfs/dbraw/zinc/90/82/13/181908213.db2.gz FEUPQGULNAUDAL-RQJHMYQMSA-N 0 0 300.131 1.492 1 30 DDEFRN N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000029043046 182549165 /nfs/dbraw/zinc/54/91/65/182549165.db2.gz RHCDXSQDZPNQNY-UHFFFAOYSA-N 0 0 318.340 1.794 1 30 DDEFRN C=C[C@H](OCC)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040248 182549293 /nfs/dbraw/zinc/54/92/93/182549293.db2.gz MTUBNMIALVQDQX-VOQOEAOESA-N 0 0 310.394 1.090 1 30 DDEFRN C[N+]1(C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@H]1C(=O)[O-] ZINC000014448321 717110101 /nfs/dbraw/zinc/11/01/01/717110101.db2.gz HNKOTLDGTXZWQX-KGLIPLIRSA-O 0 0 306.338 1.251 1 30 DDEFRN CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cncn3)[C@@H]2CC1 ZINC000096910785 185390888 /nfs/dbraw/zinc/39/08/88/185390888.db2.gz YKJUPBHTYQIPGN-RWRJGHIISA-N 0 0 315.373 1.724 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]12 ZINC000085541424 290892947 /nfs/dbraw/zinc/89/29/47/290892947.db2.gz WVJZWGBZQIZLSZ-HJTWMLRRSA-N 0 0 322.357 1.515 1 30 biogenic,in-vitro DDEFRN N#Cc1c(-c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] ZINC000058512430 184121159 /nfs/dbraw/zinc/12/11/59/184121159.db2.gz GPRIFFQYBSXUSF-UHFFFAOYSA-N 0 0 305.265 1.985 1 30 DDEFRN CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1 ZINC000004239026 181086906 /nfs/dbraw/zinc/08/69/06/181086906.db2.gz XCCJDQDUXQYZPG-UHFFFAOYSA-N 0 0 306.329 1.328 1 30 DDEFRN C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@](C)(OC(C)=O)[C@@H]3C[C@H]12 ZINC000095914088 290892626 /nfs/dbraw/zinc/89/26/26/290892626.db2.gz CNQOVOAKASKYMA-BTWAPCQXSA-N 0 0 304.342 1.961 1 30 biogenic,in-vitro DDEFRN CC(C)CCCCC[C@H](O)C#CC#C/C=C\OC[C@@H](O)CO ZINC000014650188 181963341 /nfs/dbraw/zinc/96/33/41/181963341.db2.gz XCNNHGIVBBMIGV-MOUUPJEKSA-N 0 0 308.418 1.844 1 30 DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccn2)[C@@H]1O ZINC000026579394 182447312 /nfs/dbraw/zinc/44/73/12/182447312.db2.gz UEHYAWRPTHBZPN-CVEARBPZSA-N 0 0 323.352 1.956 1 30 DDEFRN CCOC(=O)Cc1ccc(C#C[C@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000040407734 183062538 /nfs/dbraw/zinc/06/25/38/183062538.db2.gz YWKVMGDEOUPQGN-IBGZPJMESA-N 0 0 313.397 1.600 1 30 in-vitro DDEFRN CCOC(=O)CSc1nc(NN)c2c(c1C#N)CCCC2 ZINC000066099103 184389433 /nfs/dbraw/zinc/38/94/33/184389433.db2.gz HWUGRCRYSYQKJV-UHFFFAOYSA-N 0 0 306.391 1.773 1 30 DDEFRN N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 ZINC000095582898 185381028 /nfs/dbraw/zinc/38/10/28/185381028.db2.gz RROHMTKNZJPZSQ-HOCLYGCPSA-N 0 0 323.308 1.699 1 30 DDEFRN CCOC(=O)Cc1ccc(C#C[C@@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000040407738 183062435 /nfs/dbraw/zinc/06/24/35/183062435.db2.gz YWKVMGDEOUPQGN-LJQANCHMSA-N 0 0 313.397 1.600 1 30 in-vitro DDEFRN C/N=C(/NNS(=O)(=O)c1ccc(C)cc1)c1ccccn1 ZINC000040979671 183154383 /nfs/dbraw/zinc/15/43/83/183154383.db2.gz PGHKDNXMIRFYST-UHFFFAOYSA-N 0 0 304.375 1.250 1 30 DDEFRN CCOC(=O)[C@H]1CC2=C(CC(C)(C)CC2=O)N(CCOC)C1=O ZINC000061942708 184197324 /nfs/dbraw/zinc/19/73/24/184197324.db2.gz DYPBDLZMIKPSAM-LBPRGKRZSA-N 0 0 323.389 1.688 3 30 DDEFRN O=C(Cc1ncc[nH]1)Nc1ccc2cc(C(=O)NO)sc2c1 ZINC000096924303 185391888 /nfs/dbraw/zinc/39/18/88/185391888.db2.gz BHJXYEREDHNZOR-UHFFFAOYSA-N 0 0 316.342 1.925 1 30 DDEFRN CC(=[NH+][N-]c1nc(O)cs1)c1ccc(N2CCOCC2)cc1 ZINC000096927943 185391916 /nfs/dbraw/zinc/39/19/16/185391916.db2.gz OCGCWSSSMZAQJT-GZTJUZNOSA-N 0 0 318.402 1.466 1 30 DDEFRN C[C@@]12COS(=O)(=O)CC1=C(c1ccc(F)c(F)c1)C(=O)O2 ZINC000169343903 197744524 /nfs/dbraw/zinc/74/45/24/197744524.db2.gz JJKHMTOOMJIAFL-CYBMUJFWSA-N 0 0 316.281 1.394 1 30 DDEFRN C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3C[C@H](OC(C)=O)/C(C)=C/[C@@H](O)[C@H]12 ZINC000095911278 290892949 /nfs/dbraw/zinc/89/29/49/290892949.db2.gz OYOWDUOJMACXQD-ITTBORNVSA-N 0 0 322.357 1.274 1 30 biogenic,in-vitro DDEFRN CCCC(C#N)(CCC)Nc1nc(NC)nc(-n2cncn2)n1 ZINC000096922733 185391659 /nfs/dbraw/zinc/39/16/59/185391659.db2.gz XKAITSDSIWOSMD-UHFFFAOYSA-N 0 0 315.385 1.768 1 30 DDEFRN C=CCc1cc(-c2cc([C@@H](O)[C@@H](O)CO)ccc2O)ccc1O ZINC000059086765 290893311 /nfs/dbraw/zinc/89/33/11/290893311.db2.gz LKYOLPWSGNGKSH-ZWKOTPCHSA-N 0 0 316.353 1.880 1 30 biogenic,in-vitro DDEFRN CC[C@@H](C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O ZINC000013763049 181891326 /nfs/dbraw/zinc/89/13/26/181891326.db2.gz KDLLBYFHYBFGEZ-MRVPVSSYSA-N 0 0 311.407 1.326 1 30 DDEFRN N=C(NOC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1 ZINC000015924132 182024816 /nfs/dbraw/zinc/02/48/16/182024816.db2.gz XVAQIIOXHSXZBX-UHFFFAOYSA-N 0 0 307.291 1.920 3 30 DDEFRN CC1(C)C[C@]2(C)C[C@](O)(C1)C1=C(C[C@](C)(CO)CC1=O)[C@H]2O ZINC000098083790 193783236 /nfs/dbraw/zinc/78/32/36/193783236.db2.gz UBXBIJLFOJTFSX-BZZMCLGOSA-N 0 0 308.418 1.967 1 30 DDEFRN CC(C)c1ccccc1S(=O)(=O)Cc1cc(C(=O)NO)no1 ZINC000028384274 182522521 /nfs/dbraw/zinc/52/25/21/182522521.db2.gz IFRZIKPNPUDFJE-UHFFFAOYSA-N 0 0 324.358 1.891 1 30 DDEFRN C=C(C(=O)OCCO)[C@@H](O)c1ccc(Br)cc1 ZINC000072178877 191070921 /nfs/dbraw/zinc/07/09/21/191070921.db2.gz KMCJMYWCKCYKIN-LLVKDONJSA-N 0 0 301.136 1.574 1 30 DDEFRN CC(C)=NOCc1ccc(-c2cn([C@@H]3COC[C@H]3O)nn2)cc1 ZINC000003965624 181059431 /nfs/dbraw/zinc/05/94/31/181059431.db2.gz AGURDZYBVWWEDQ-HZPDHXFCSA-N 0 0 316.361 1.790 3 30 DDEFRN CC(=O)/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1 ZINC000006523556 181349837 /nfs/dbraw/zinc/34/98/37/181349837.db2.gz NEVTYNRITIXWFX-MOVJSRMASA-N 0 0 306.343 1.880 1 30 DDEFRN CC(=O)O[C@@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C ZINC000017210325 182079914 /nfs/dbraw/zinc/07/99/14/182079914.db2.gz PVBCASQFYFFREH-YNXVLUOKSA-N 0 0 322.321 1.338 1 30 DDEFRN C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O ZINC000096933592 185392740 /nfs/dbraw/zinc/39/27/40/185392740.db2.gz FXEWGXCDEFXUFF-CYBMUJFWSA-N 0 0 309.369 1.766 1 30 DDEFRN Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1C ZINC000019322338 182115101 /nfs/dbraw/zinc/11/51/01/182115101.db2.gz PWGMDYMERXYELF-UHFFFAOYSA-N 0 0 317.462 1.559 3 30 DDEFRN NC(=O)Nc1sc(C#Cc2cccc(F)c2)cc1C(N)=O ZINC000028525327 182527328 /nfs/dbraw/zinc/52/73/28/182527328.db2.gz VCCYPLIBDGRMRB-UHFFFAOYSA-N 0 0 303.318 1.877 1 30 DDEFRN [O-][n+]1onc2ccc(/C=N/NC(=S)Nc3ccccc3)cc21 ZINC000040391498 183059828 /nfs/dbraw/zinc/05/98/28/183059828.db2.gz LDGJWESGRMFAAG-OQLLNIDSSA-N 0 0 313.342 1.782 1 30 DDEFRN [O-]/N=C/c1cccc[n+]1-c1ccc(-[n+]2ccccc2/C=N/[O-])o1 ZINC000045338853 183498245 /nfs/dbraw/zinc/49/82/45/183498245.db2.gz XOWGBLMUSGBLJF-UHFFFAOYSA-P 0 0 310.313 1.449 1 30 DDEFRN CCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095589114 185382022 /nfs/dbraw/zinc/38/20/22/185382022.db2.gz KYOPDUVACREOFS-UHFFFAOYSA-N 0 0 310.327 1.401 1 30 DDEFRN O=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccnc1)C2)NO ZINC000072176234 191070447 /nfs/dbraw/zinc/07/04/47/191070447.db2.gz VKATYJICZYAKMY-GQCTYLIASA-N 0 0 309.325 1.756 1 30 DDEFRN CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O ZINC000001418841 180864025 /nfs/dbraw/zinc/86/40/25/180864025.db2.gz KSUWMKOGUIIDDU-UHFFFAOYSA-N 0 0 310.235 1.305 1 30 DDEFRN Cc1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)n(C)n1 ZINC000003783432 181045865 /nfs/dbraw/zinc/04/58/65/181045865.db2.gz UVNYQWWIXVKASU-KGLIPLIRSA-N 0 0 313.361 1.680 1 30 DDEFRN CCOC(=O)CN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C ZINC000013816520 181900924 /nfs/dbraw/zinc/90/09/24/181900924.db2.gz XCIVLWCRLKPUNZ-AWEZNQCLSA-N 0 0 306.318 1.772 3 30 DDEFRN COc1cccc2c1O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O ZINC000028958424 182547431 /nfs/dbraw/zinc/54/74/31/182547431.db2.gz GFNMYAMJZGFQKK-POHAHGRESA-N 0 0 301.258 1.953 1 30 DDEFRN N#C[C@@H]1CS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12 ZINC000049785411 183758966 /nfs/dbraw/zinc/75/89/66/183758966.db2.gz WNQAJNNTYHSICO-AGIUHOORSA-N 0 0 317.370 1.479 1 30 DDEFRN O=C(ONNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1CCC=N1 ZINC000205483188 484134354 /nfs/dbraw/zinc/13/43/54/484134354.db2.gz RBHBNYQXOFAHIU-SECBINFHSA-N 0 0 309.238 1.111 2 30 DDEFRN CCOC(=O)c1c(C)n(C)c2c1C(=O)C(NCCO)=CC2=O ZINC000095558106 185379798 /nfs/dbraw/zinc/37/97/98/185379798.db2.gz CTUKHGQULCQIFU-CXUHLZMHSA-N 0 0 306.318 1.039 1 30 DDEFRN N#CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 ZINC000169324652 197741188 /nfs/dbraw/zinc/74/11/88/197741188.db2.gz IGMUKJBVECWNHI-INIZCTEOSA-N 0 0 324.336 1.800 1 30 DDEFRN C[N+](C)(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)[O-] ZINC000013346935 717107711 /nfs/dbraw/zinc/10/77/11/717107711.db2.gz TZODWWAVDZNERC-JTQLQIEISA-O 0 0 303.176 1.857 1 30 DDEFRN CO/N=C/c1cc(I)c(O)c(OC)c1 ZINC000017696630 182085238 /nfs/dbraw/zinc/08/52/38/182085238.db2.gz LTHSZOCTQGRDTL-VZUCSPMQSA-N 0 0 307.087 1.986 1 30 DDEFRN COc1cc([C@@H](C#N)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC ZINC000026820291 182454077 /nfs/dbraw/zinc/45/40/77/182454077.db2.gz FWCDEQVXKLYVJI-CYBMUJFWSA-N 0 0 320.349 1.424 1 30 DDEFRN O=C1c2cc3c(cc2C(=O)C2=C1NCCS2(=O)=O)CCCC3 ZINC000040408164 183062344 /nfs/dbraw/zinc/06/23/44/183062344.db2.gz IJQZTQOKRUWBKM-UHFFFAOYSA-N 0 0 317.366 1.174 1 30 DDEFRN COc1ccc(Cl)cc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1 ZINC000040423426 183064912 /nfs/dbraw/zinc/06/49/12/183064912.db2.gz XETKAOQHNGPXFU-UHFFFAOYSA-N 0 0 307.741 1.461 1 30 DDEFRN N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccccn1 ZINC000028875547 134672278 /nfs/dbraw/zinc/67/22/78/134672278.db2.gz ODARKOGOAOHPEG-UHFFFAOYSA-N 0 0 306.329 1.306 1 30 DDEFRN CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C ZINC000040379318 183057714 /nfs/dbraw/zinc/05/77/14/183057714.db2.gz QQXHCWVASSFMJS-JSGCOSHPSA-N 0 0 307.394 1.499 1 30 DDEFRN CNc1nc(N[C@@]2(C#N)CCC[C@@H](C)C2)nc(-n2cncn2)n1 ZINC000096928555 185392197 /nfs/dbraw/zinc/39/21/97/185392197.db2.gz LIVSQBNDGSGMTK-YGRLFVJLSA-N 0 0 313.369 1.378 1 30 DDEFRN CCCCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1 ZINC000072176582 191071257 /nfs/dbraw/zinc/07/12/57/191071257.db2.gz KOFMBADKUOADEN-FNORWQNLSA-N 0 0 324.402 1.651 1 30 DDEFRN C=CCC1(C(=O)NCCO)CCN(C(=O)OC(C)(C)C)CC1 ZINC000015934870 182025373 /nfs/dbraw/zinc/02/53/73/182025373.db2.gz FKIZIHFHDMYCSP-UHFFFAOYSA-N 0 0 312.410 1.688 3 30 DDEFRN N#C[C@]12C(=O)N=C(N)[C@]1(C#N)[C@@H](c1ccco1)NC1=C2CCCC1 ZINC000005924146 181296375 /nfs/dbraw/zinc/29/63/75/181296375.db2.gz XCSILLPYJWNBHH-COXVUDFISA-N 0 0 321.340 1.669 1 30 DDEFRN CCOC(=O)[C@@H](C)SC1=C(NN)C(=O)c2ccccc2C1=O ZINC000040753188 183128884 /nfs/dbraw/zinc/12/88/84/183128884.db2.gz XQIXKCOBIKRAKW-MRVPVSSYSA-N 0 0 320.370 1.425 1 30 DDEFRN CC(=O)/C(=N\[O-])C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000149692711 186052563 /nfs/dbraw/zinc/05/25/63/186052563.db2.gz MPXDIMNPEDHCIC-OBGWFSINSA-N 0 0 303.362 1.186 1 30 DDEFRN NC(N)=N/N=C\c1c(-c2ccc(F)c(F)c2)nc2sccn12 ZINC000073139389 191282974 /nfs/dbraw/zinc/28/29/74/191282974.db2.gz ISPVHAKARZIEBW-FXBPXSCXSA-N 0 0 320.328 1.948 1 30 DDEFRN CC(=O)O[C@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1[C@@H]2N=NN1C(=O)OC(C)(C)C ZINC000017210328 182080137 /nfs/dbraw/zinc/08/01/37/182080137.db2.gz PVBCASQFYFFREH-QEGBUVANSA-N 0 0 322.321 1.338 1 30 DDEFRN C=C(C(=O)NCCCCNC(=O)/C=C\c1ccccc1)[C@@H](C)O ZINC000095911789 560057824 /nfs/dbraw/zinc/05/78/24/560057824.db2.gz XTSHQMYKABNJBI-JQPIKURYSA-N 0 0 316.401 1.649 1 30 biogenic,in-vitro DDEFRN O=C1c2c(nc3ccccn32)-c2ccncc2/C1=N/OCCO ZINC000096933179 185392600 /nfs/dbraw/zinc/39/26/00/185392600.db2.gz NSUZCSQYLGKOHU-RGEXLXHISA-N 0 0 308.297 1.306 1 30 DDEFRN Oc1cccc2ccc(/C=N/NC(=S)N3CCOCC3)nc12 ZINC000169352284 197745080 /nfs/dbraw/zinc/74/50/80/197745080.db2.gz XSBKZWHRTBRFDT-MHWRWJLKSA-N 0 0 316.386 1.481 1 30 DDEFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O ZINC000013676613 181877771 /nfs/dbraw/zinc/87/77/71/181877771.db2.gz WFIHUJGSDBPSIV-ZDUSSCGKSA-N 0 0 306.362 1.438 1 30 DDEFRN NC(N)=NC(=O)c1nc(Cl)c(Sc2ccccc2)nc1N ZINC000040881441 183145976 /nfs/dbraw/zinc/14/59/76/183145976.db2.gz YGDIZTCEBHMFDH-UHFFFAOYSA-N 0 0 322.781 1.277 1 30 DDEFRN COC1=C(OC)C(=O)C([C@H]2COc3cc(O)ccc3C2)=CC1=O ZINC000059729514 184140022 /nfs/dbraw/zinc/14/00/22/184140022.db2.gz SHZOHJDZQPQBSW-SNVBAGLBSA-N 0 0 316.309 1.526 1 30 biogenic,in-vitro DDEFRN C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H](C[C@H]12)[C@](C)(O)C[C@@H]3OC(C)=O ZINC000073141139 191282760 /nfs/dbraw/zinc/28/27/60/191282760.db2.gz PHMCCYUSORUPSX-MNLSVMLLSA-N 0 0 306.358 1.897 1 30 biogenic,in-vitro DDEFRN C(=NNC1=NCCN1)c1ccc2nc(-c3ccccc3)cn2c1 ZINC000040822723 183137251 /nfs/dbraw/zinc/13/72/51/183137251.db2.gz REUUMGKPEXFYSW-JMIUGGIZSA-N 0 0 304.357 1.884 1 30 DDEFRN CCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095589561 185381884 /nfs/dbraw/zinc/38/18/84/185381884.db2.gz RYEVOGJEXXBKFW-UHFFFAOYSA-N 0 0 324.354 1.792 1 30 DDEFRN O=C1c2ccccc2C(=O)C(N2CCN(CCO)CC2)=C1Cl ZINC000096934155 185392670 /nfs/dbraw/zinc/39/26/70/185392670.db2.gz QCKCFGHOQMRVOB-UHFFFAOYSA-N 0 0 320.776 1.126 1 30 DDEFRN C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 ZINC000026487878 190653424 /nfs/dbraw/zinc/65/34/24/190653424.db2.gz YUHGCHCTADWTAC-LAIRZBGTSA-N 0 0 304.342 1.961 1 30 DDEFRN C[C@@H]1CCC(=O)/C=C\C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O1 ZINC000148679018 186045815 /nfs/dbraw/zinc/04/58/15/186045815.db2.gz PJHRIHGUXQTQLU-RWEMIXQCSA-N 0 0 308.330 1.674 1 30 DDEFRN CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O ZINC000000170615 180713904 /nfs/dbraw/zinc/71/39/04/180713904.db2.gz SWCYSOAYGXXNLX-UHFFFAOYSA-N 0 0 324.262 1.695 1 30 DDEFRN NC(=O)c1ccc(Cn2ccc3cc(C(=O)NO)ncc32)cc1 ZINC000045319194 183497772 /nfs/dbraw/zinc/49/77/72/183497772.db2.gz KXIOKQJGSCXIBE-UHFFFAOYSA-N 0 0 310.313 1.303 1 30 DDEFRN COc1cc(/C=C/C(=O)N2C=CC(=O)CC2)cc(OC)c1O ZINC000013384929 560216186 /nfs/dbraw/zinc/21/61/86/560216186.db2.gz FRXNFKNEUWMEOM-ONEGZZNKSA-N 0 0 303.314 1.738 1 30 biogenic,in-vitro DDEFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] ZINC000100388475 574418319 /nfs/dbraw/zinc/41/83/19/574418319.db2.gz GMPMSVBVMPTPPM-JTQLQIEISA-N 0 0 307.375 1.369 1 30 endogenous,in-vitro DDEFRN O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Cl)cc1 ZINC000169319635 197740816 /nfs/dbraw/zinc/74/08/16/197740816.db2.gz JENJJLVZGYEIAD-NTEUORMPSA-N 0 0 311.750 1.286 1 30 DDEFRN C=CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O ZINC000072170629 191068752 /nfs/dbraw/zinc/06/87/52/191068752.db2.gz WCMILWWLDBGULL-AWEZNQCLSA-N 0 0 300.314 1.619 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\COC(C)=O)C[C@@H](O)[C@@H]12 ZINC000523041722 290892936 /nfs/dbraw/zinc/89/29/36/290892936.db2.gz FLKBAKIHWWXMFX-FQQNWKFISA-N 0 0 322.357 1.276 1 30 biogenic DDEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(O)CC=C(C)[C@H]21 ZINC000073039845 191272292 /nfs/dbraw/zinc/27/22/92/191272292.db2.gz YFKYWMBSLLLPGV-SOXILONMSA-N 0 0 304.342 1.673 1 30 DDEFRN C=C1CC[C@H](OC(C)=O)[C@]2(C)CC[C@H]3[C@@H](OC(=O)[C@H]3C)[C@]12O ZINC000013118198 277814848 /nfs/dbraw/zinc/81/48/48/277814848.db2.gz CYTCTRAEJYIZRX-ZVCFHUSFSA-N 0 0 308.374 1.977 3 30 DDEFRN C=C1C(=O)[C@H](OC(C)=O)C=C(C)C(=O)[C@H](O)[C@@H]2[C@H]1CC2(C)C ZINC000100779167 571830058 /nfs/dbraw/zinc/83/00/58/571830058.db2.gz BBRNVDBLOTVLMB-OHZZCOFUSA-N 0 0 306.358 1.596 1 30 endogenous,in-man DDEFRN CC(=O)ON1C(C)(C)C=C(CO[S@](C)(=O)=S)C1(C)C ZINC000095748901 185383812 /nfs/dbraw/zinc/38/38/12/185383812.db2.gz RUCAIWYAKKISFZ-IBGZPJMESA-N 0 0 307.437 1.571 2 30 DDEFRN N/C(=N\O)c1ccc(Oc2cccc(N3CCOCC3)c2)nc1 ZINC000072185614 191073701 /nfs/dbraw/zinc/07/37/01/191073701.db2.gz VHTSXQSRXKOILM-UHFFFAOYSA-N 0 0 314.345 1.805 1 30 DDEFRN N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1 ZINC000072315838 191120636 /nfs/dbraw/zinc/12/06/36/191120636.db2.gz XTKGOBBIBUQFHY-LLVKDONJSA-N 0 0 308.345 1.990 1 30 in-vitro DDEFRN CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1 ZINC000004238232 181086742 /nfs/dbraw/zinc/08/67/42/181086742.db2.gz QNPKVRVAPYHLSR-UHFFFAOYSA-N 0 0 306.329 1.694 1 30 DDEFRN [O-]/N=C/c1cccc[n+]1CCCC[n+]1ccccc1/C=N/[O-] ZINC000004480554 181112824 /nfs/dbraw/zinc/11/28/24/181112824.db2.gz XBWPUBVQNBIHRE-UHFFFAOYSA-P 0 0 300.362 1.358 1 30 DDEFRN Cn1c([N+](=O)[O-])cnc1-c1nnc(NC(=O)C(F)(F)F)s1 ZINC000027438362 182473134 /nfs/dbraw/zinc/47/31/34/182473134.db2.gz PNCRPIOHNRGYCE-UHFFFAOYSA-N 0 0 322.228 1.997 1 30 DDEFRN O=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS ZINC000039635984 183021680 /nfs/dbraw/zinc/02/16/80/183021680.db2.gz AKRRCAKQJHDFOU-UHFFFAOYSA-N 0 0 318.192 1.312 1 30 DDEFRN NC(=O)c1cccc(Cn2ccc3cc(C(=O)NO)ncc32)c1 ZINC000045254359 183491580 /nfs/dbraw/zinc/49/15/80/183491580.db2.gz MTTXJWASSGNPRR-UHFFFAOYSA-N 0 0 310.313 1.303 1 30 DDEFRN C=C1C(=O)O[C@@]23[C@@H](C)[C@@H](OC(C)=O)C[C@H]2[C@]2(C)C[C@@H]2[C@@H]1[C@@H]3O ZINC000169664301 560044517 /nfs/dbraw/zinc/04/45/17/560044517.db2.gz HDQYPXUEQWOUGK-UURAUCFASA-N 0 0 306.358 1.443 1 30 biogenic DDEFRN C=CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O ZINC000072170628 191067547 /nfs/dbraw/zinc/06/75/47/191067547.db2.gz WCMILWWLDBGULL-CQSZACIVSA-N 0 0 300.314 1.619 1 30 DDEFRN Cc1cn(C[C@@H]2C[C@H](C#N)[C@H](c3ccccc3)N2C)c(=O)[nH]c1=O ZINC000040430702 183065688 /nfs/dbraw/zinc/06/56/88/183065688.db2.gz INADJPUSNUQEFI-PMPSAXMXSA-N 0 0 324.384 1.430 1 30 DDEFRN C=C(CCO)C1=CCN(S(=O)(=O)C(C)(C)C)[C@H]1CCO ZINC000061943329 184197761 /nfs/dbraw/zinc/19/77/61/184197761.db2.gz FVRHUEKHFIRWPG-ZDUSSCGKSA-N 0 0 303.424 1.046 3 30 DDEFRN CNc1nc(NC2(C#N)CCC(C)CC2)nc(-n2cncn2)n1 ZINC000096922732 185391677 /nfs/dbraw/zinc/39/16/77/185391677.db2.gz PRXDTEOPDNUPDD-UHFFFAOYSA-N 0 0 313.369 1.378 1 30 DDEFRN CCOC(=O)[C@@H]1CC(=O)C(C(=O)C2CC2)=C(NC(=O)C2CC2)C1 ZINC000013488253 181854579 /nfs/dbraw/zinc/85/45/79/181854579.db2.gz MCVBHVQRKNSHMT-NSHDSACASA-N 0 0 319.357 1.288 1 30 DDEFRN C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)O ZINC000096933590 185392759 /nfs/dbraw/zinc/39/27/59/185392759.db2.gz VDYBPFNKBSYVBS-CYBMUJFWSA-N 0 0 309.369 1.766 1 30 DDEFRN Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)sc2C1 ZINC000096933612 185392784 /nfs/dbraw/zinc/39/27/84/185392784.db2.gz RDSDFOQTIQSZSO-UHFFFAOYSA-N 0 0 305.359 1.404 1 30 DDEFRN C=CCO[C@@H]1[C@H](O)[C@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@H]12 ZINC000044169706 352380451 /nfs/dbraw/zinc/38/04/51/352380451.db2.gz ASPVDBYGHHICFR-JQVOGXOBSA-N 0 0 322.357 1.404 2 30 DDEFRN O=C(NO)C1(C(=O)NCc2ccccc2)Cc2ccccc2C1 ZINC000013780635 181895419 /nfs/dbraw/zinc/89/54/19/181895419.db2.gz XIJAGSWGJPJOMZ-UHFFFAOYSA-N 0 0 310.353 1.593 1 30 DDEFRN CCCNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1 ZINC000029310086 182559091 /nfs/dbraw/zinc/55/90/91/182559091.db2.gz DORXMCIGPDANEE-KRWDZBQOSA-N 0 0 312.373 1.800 1 30 DDEFRN C=C[C@@H]1OC(=O)C(=C)[C@H]2[C@H](O)[C@@H]3C(=C)C(=O)O[C@@H]3C[C@@]12C=C ZINC000095486100 560061785 /nfs/dbraw/zinc/06/17/85/560061785.db2.gz FSFRBGVJUOSFDQ-OTLIMTCRSA-N 0 0 302.326 1.305 1 30 biogenic,in-vitro DDEFRN C=C1C(=O)[C@H](OC(C)=O)C=C(C)C(=O)[C@@H](O)[C@@H]2[C@H]1CC2(C)C ZINC000014611971 571715231 /nfs/dbraw/zinc/71/52/31/571715231.db2.gz BBRNVDBLOTVLMB-XEHQNPMUSA-N 0 0 306.358 1.596 1 30 endogenous,in-man DDEFRN CC(=O)Nc1c(C#N)cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103276846 185443278 /nfs/dbraw/zinc/44/32/78/185443278.db2.gz FOLDMQCRVYFNLO-UHFFFAOYSA-N 0 0 316.233 1.519 1 30 DDEFRN O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)C1CC1)C2)NO ZINC000072176831 191070269 /nfs/dbraw/zinc/07/02/69/191070269.db2.gz SPQFHJYZFOFTIK-QHHAFSJGSA-N 0 0 308.359 1.013 1 30 DDEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NC(C)C ZINC000072322870 191121640 /nfs/dbraw/zinc/12/16/40/191121640.db2.gz PBHPLYFNGQWGHE-UHFFFAOYSA-N 0 0 314.345 1.609 2 30 DDEFRN CC1(C)CC2=C(S[C@@H]3C=CC=C[C@H]3N2)C(O)=C1C(=O)C(N)=O ZINC000195515434 201396614 /nfs/dbraw/zinc/39/66/14/201396614.db2.gz KHDAVCNMONWVAD-FBIMIBRVSA-N 0 0 318.398 1.067 1 30 DDEFRN O=C(Nc1cn(-c2ccccc2)cn1)ON1C(=O)CCC1=O ZINC000043504596 183368104 /nfs/dbraw/zinc/36/81/04/183368104.db2.gz NJQAOWLIYUVYHL-UHFFFAOYSA-N 0 0 300.274 1.485 1 30 DDEFRN COc1ccc(S(=O)(=O)c2ccccc2C(=O)NO)cc1 ZINC000045290825 183495812 /nfs/dbraw/zinc/49/58/12/183495812.db2.gz QPFIKHZWPMXTRS-UHFFFAOYSA-N 0 0 307.327 1.647 1 30 in-vivo DDEFRN CC(C)COc1ccc(-c2cc(C(N)=O)nc(N)n2)cc1C#N ZINC000095585310 185381528 /nfs/dbraw/zinc/38/15/28/185381528.db2.gz SCDJJRASEYIMMJ-UHFFFAOYSA-N 0 0 311.345 1.731 1 30 DDEFRN C=CCc1cc(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)ccc1O ZINC000059086766 290893322 /nfs/dbraw/zinc/89/33/22/290893322.db2.gz LKYOLPWSGNGKSH-ROUUACIJSA-N 0 0 316.353 1.880 1 30 biogenic,in-vitro DDEFRN C[C@]12CC[C@H](C[C@@H]1N=C(NC#N)Nc1ccc(N)[n+]([O-])c1)C2 ZINC000013600729 181867579 /nfs/dbraw/zinc/86/75/79/181867579.db2.gz HJORUZNAKKPKLL-IFUGULHKSA-N 0 0 300.366 1.319 1 30 DDEFRN O=S(=O)([C@@H]1O[C@@H]1c1ccc(Cl)cc1)N1CCOCC1 ZINC000026287896 182436024 /nfs/dbraw/zinc/43/60/24/182436024.db2.gz FHSSFAJFXJEUIA-NEPJUHHUSA-N 0 0 303.767 1.399 1 30 DDEFRN CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc(C)n2)n1 ZINC000096928545 185392373 /nfs/dbraw/zinc/39/23/73/185392373.db2.gz VQLIAAOMYQTUKO-UHFFFAOYSA-N 0 0 313.369 1.441 1 30 DDEFRN CC(C)CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)[C@@H]2O[C@@H]21 ZINC000071296097 190954321 /nfs/dbraw/zinc/95/43/21/190954321.db2.gz GPOYEWFSYVGECW-SAXRGWBVSA-N 0 0 314.378 1.700 1 30 DDEFRN NC(N)=N/N=C\c1c(-c2ccc(F)cc2)nc2sccn12 ZINC000073278655 191300021 /nfs/dbraw/zinc/30/00/21/191300021.db2.gz MUWRSCFJMALKJK-IDUWFGFVSA-N 0 0 302.338 1.809 1 30 DDEFRN COc1cc(CCNC2=CC(=O)c3cccnc3C2=O)ccc1O ZINC000005503080 181250609 /nfs/dbraw/zinc/25/06/09/181250609.db2.gz FSDMHSWNWWKMIF-UHFFFAOYSA-N 0 0 324.336 1.891 1 30 DDEFRN N#Cc1c(N)[n+]([O-])c2cc(-c3ccc([N+](=O)[O-])cc3)ccc2[n+]1[O-] ZINC000101230613 193809678 /nfs/dbraw/zinc/80/96/78/193809678.db2.gz OXMMCODXFKUKNI-UHFFFAOYSA-N 0 0 323.268 1.136 1 30 DDEFRN COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1 ZINC000045286734 183495206 /nfs/dbraw/zinc/49/52/06/183495206.db2.gz ITWGWXCEGHFMHT-UHFFFAOYSA-N 0 0 321.354 1.576 1 30 DDEFRN C=CCc1ccc(O)c(-c2cc([C@H](O)[C@@H](O)CO)ccc2O)c1 ZINC000014585193 560222554 /nfs/dbraw/zinc/22/25/54/560222554.db2.gz BVHBMPTTZTZCCL-ROUUACIJSA-N 0 0 316.353 1.880 1 30 biogenic,in-vitro DDEFRN COc1ccc([C@H](O)[C@H](C)C2=CC(=O)C(OC)=CC2=O)cc1O ZINC000072107648 191038116 /nfs/dbraw/zinc/03/81/16/191038116.db2.gz AKHDQNNOJBGYAP-VVVCHXIZSA-N 0 0 318.325 1.679 1 30 in-vitro DDEFRN COC(=O)ON(C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1 ZINC000040375251 183057171 /nfs/dbraw/zinc/05/71/71/183057171.db2.gz NIFOELVQBIPBPT-UHFFFAOYSA-N 0 0 323.710 1.795 1 30 DDEFRN N#Cc1cnc(Nc2cc(CN3CCOCC3)ccn2)s1 ZINC000013586292 581096677 /nfs/dbraw/zinc/09/66/77/581096677.db2.gz WGUVPQBJXJTWIH-UHFFFAOYSA-N 0 0 301.375 1.986 1 30 DDEFRN Cc1ccc(S(=O)(=O)OCCOCCOCC[18F])cc1 ZINC000103070259 185431410 /nfs/dbraw/zinc/43/14/10/185431410.db2.gz MHUIIHOKCRBQES-UMSOTBISSA-N 0 0 305.358 1.703 1 30 DDEFRN C#CCN1CCc2nc3nc(N(C)C)c(C#N)cc3c(N)c2C1 ZINC000084632825 192449619 /nfs/dbraw/zinc/44/96/19/192449619.db2.gz PYEGNFZGBZTQCZ-UHFFFAOYSA-N 0 0 306.373 1.141 1 30 DDEFRN COc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1OC(F)(F)F ZINC000003817933 181047187 /nfs/dbraw/zinc/04/71/87/181047187.db2.gz QHYOWOKCMNPPEQ-ZETCQYMHSA-N 0 0 320.223 1.245 1 30 DDEFRN COc1ccc(NN=C(C(N)=S)C(=O)N2CCCC2)cc1 ZINC000004468954 181111214 /nfs/dbraw/zinc/11/12/14/181111214.db2.gz LRCWUDPNVBEKAJ-ATVHPVEESA-N 0 0 306.391 1.372 2 30 DDEFRN CO[C@H]1O[C@@H](C)[C@@H](O)C[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005810277 181285886 /nfs/dbraw/zinc/28/58/86/181285886.db2.gz AGPXATUJARHHJF-PYJNHQTQSA-N 0 0 316.375 1.211 1 30 DDEFRN CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N ZINC000013676562 181877639 /nfs/dbraw/zinc/87/76/39/181877639.db2.gz YVHNCUDZYGRDIA-NSHDSACASA-N 0 0 309.391 1.824 1 30 DDEFRN C=CCO[C@@H](C=C)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040250 182548813 /nfs/dbraw/zinc/54/88/13/182548813.db2.gz RPJMKEMUMDZIJM-FEWASXDYSA-N 0 0 322.405 1.256 1 30 DDEFRN CC(C)[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O ZINC000040632027 183111682 /nfs/dbraw/zinc/11/16/82/183111682.db2.gz RAOCWDVOGRLRSY-MMQHEFTJSA-N 0 0 323.370 1.950 1 30 DDEFRN COc1c2occc2c(S(=O)(=O)OC)c2ccc(=O)oc21 ZINC000064573085 184300211 /nfs/dbraw/zinc/30/02/11/184300211.db2.gz OOZVUKBFPMPBOF-UHFFFAOYSA-N 0 0 310.283 1.883 1 30 DDEFRN C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNN(C)C)[C@@H]2CC1 ZINC000043009382 183327055 /nfs/dbraw/zinc/32/70/55/183327055.db2.gz HRQQBUGMWCJWGP-QVIGAYGDSA-N 0 0 308.422 1.888 1 30 DDEFRN NC(N)=N/N=C\c1c(-c2ccccc2F)nc2sccn12 ZINC000073139134 191282918 /nfs/dbraw/zinc/28/29/18/191282918.db2.gz RABMNKPKFQQDQF-IDUWFGFVSA-N 0 0 302.338 1.809 1 30 DDEFRN C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)[C@H](C(C)C)NC1=O ZINC000017220450 182079951 /nfs/dbraw/zinc/07/99/51/182079951.db2.gz RSGRSUVVCYUKLM-VNKGSWCUSA-N 0 0 302.378 1.485 1 30 DDEFRN COC(C)(C)[C@H]1C[C@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1 ZINC000040939833 183150072 /nfs/dbraw/zinc/15/00/72/183150072.db2.gz PTEAJHVZALZNSN-IMODNSLOSA-N 0 0 310.390 1.565 1 30 DDEFRN NC(=NC(=O)C=Cc1ccccc1)NN=Cc1ccc(O)cc1 ZINC000049037557 183704406 /nfs/dbraw/zinc/70/44/06/183704406.db2.gz ZVTSJCSFVKUSNX-GGNBMFIYSA-N 0 0 308.341 1.870 1 30 DDEFRN COc1c(O)ccc2c1OC[C@@H](C1=CC(=O)C(OC)=CC1=O)C2 ZINC000003473596 560188916 /nfs/dbraw/zinc/18/89/16/560188916.db2.gz BCRMQBPKTAFKBY-JTQLQIEISA-N 0 0 316.309 1.560 1 30 biogenic,in-vitro DDEFRN COC(=O)[C@H](CS)NC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000082148879 192361657 /nfs/dbraw/zinc/36/16/57/192361657.db2.gz JPDKXOAXBRTTSC-RWCYGVJQSA-N 0 0 311.359 1.002 1 30 DDEFRN Cc1cnc2c(c1)C(=O)C1=C(C2=O)[C@H]2OC(=O)C[C@H]2OC1(C)C ZINC000005822336 181286728 /nfs/dbraw/zinc/28/67/28/181286728.db2.gz VYFWHOTYQKJMNE-ABKXIKBNSA-N 0 0 313.309 1.559 1 30 DDEFRN N#C[C@]12C(=O)N[C@@]3(CCCC[C@H]31)N[C@H](c1ccco1)C2(C#N)C#N ZINC000020494961 182224584 /nfs/dbraw/zinc/22/45/84/182224584.db2.gz NCFNUHKADJSVFM-NSNWQYSKSA-N 0 0 321.340 1.484 2 30 DDEFRN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N ZINC000013676281 331545469 /nfs/dbraw/zinc/54/54/69/331545469.db2.gz JDHIDTYIXYVCAE-JSGCOSHPSA-N 0 0 303.362 1.967 1 30 DDEFRN Cc1ncc(CO)c(/C=N/NC(=S)c2ccccc2)c1O ZINC000028868772 182542440 /nfs/dbraw/zinc/54/24/40/182542440.db2.gz YLXWRWVMUSZSLF-CAOOACKPSA-N 0 0 301.371 1.887 1 30 DDEFRN O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000061969219 184198807 /nfs/dbraw/zinc/19/88/07/184198807.db2.gz DEBADWYQESTWRP-PXNMLYILSA-N 0 0 322.317 1.867 3 30 DDEFRN O=C(CCC1=CCCN(CCc2ccccc2F)C1=O)NO ZINC000064503470 184298826 /nfs/dbraw/zinc/29/88/26/184298826.db2.gz JKYXQOVJPHSYBK-UHFFFAOYSA-N 0 0 306.337 1.813 1 30 DDEFRN COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3Cl)[C@]21C#N ZINC000020052235 256528031 /nfs/dbraw/zinc/52/80/31/256528031.db2.gz QMTMZPSANILMRC-MRVWCRGKSA-N 0 0 316.748 1.775 2 30 DDEFRN CC(=O)ON1C(C)(C)C=C(CO[S@@](C)(=O)=S)C1(C)C ZINC000103564495 407341836 /nfs/dbraw/zinc/34/18/36/407341836.db2.gz RUCAIWYAKKISFZ-LJQANCHMSA-N 0 0 307.437 1.571 2 30 DDEFRN N#CCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O ZINC000072174849 191070317 /nfs/dbraw/zinc/07/03/17/191070317.db2.gz QTCYLYXFCHLGQM-CQSZACIVSA-N 0 0 313.313 1.347 1 30 DDEFRN N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(O)c1 ZINC000020094599 182186202 /nfs/dbraw/zinc/18/62/02/182186202.db2.gz KSIDXFDNKYWWRT-UHFFFAOYSA-N 0 0 312.354 1.864 1 30 DDEFRN C[C@@]1(C(=O)NCCC#N)CCN1C(=O)C1(c2ccccc2)CC1 ZINC000061907645 184194525 /nfs/dbraw/zinc/19/45/25/184194525.db2.gz QMLRMKZXHDLZLO-KRWDZBQOSA-N 0 0 311.385 1.739 3 30 DDEFRN C#CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br ZINC000061936381 184196757 /nfs/dbraw/zinc/19/67/57/184196757.db2.gz KWVQUPBIWRQIKL-ZIAGYGMSSA-N 0 0 306.159 1.883 3 30 DDEFRN COc1ccc([C@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)cc1 ZINC000003638996 525434740 /nfs/dbraw/zinc/43/47/40/525434740.db2.gz IPCBLABCVDBYCB-QEJZJMRPSA-N 0 0 312.329 1.130 1 30 DDEFRN C=C(C)CN1C(=O)[C@H](C)S/C1=N/N=C1\SCC(=O)N1C ZINC000017108476 182074926 /nfs/dbraw/zinc/07/49/26/182074926.db2.gz ZCGOKVIQOLSNEM-AIPVOCOPSA-N 0 0 312.420 1.359 1 30 DDEFRN CC(=O)C(=CN1CCN(C(=O)c2ccco2)C1=S)C(C)=O ZINC000040406489 183062468 /nfs/dbraw/zinc/06/24/68/183062468.db2.gz MQOOWTQPTCJGRV-UHFFFAOYSA-N 0 0 306.343 1.384 1 30 DDEFRN COc1ccc2ccc(=O)oc2c1[C@H](O)[C@H](OC(C)=O)C(C)=O ZINC000103564941 560051570 /nfs/dbraw/zinc/05/15/70/560051570.db2.gz GGCJEPVPJRYTIT-LSDHHAIUSA-N 0 0 320.297 1.838 1 30 biogenic,in-vitro DDEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 ZINC000032071531 560089436 /nfs/dbraw/zinc/08/94/36/560089436.db2.gz CEEKQDNVMHWRJZ-LWHSZMQPSA-N 0 0 304.342 1.712 1 30 biogenic,in-vitro DDEFRN C=CCN1c2ccc(Br)cc2[C@H](O)CS1(=O)=O ZINC000072139356 191047664 /nfs/dbraw/zinc/04/76/64/191047664.db2.gz HSZRBNUXCVOWFI-LLVKDONJSA-N 0 0 318.192 1.818 1 30 DDEFRN O=C1C[C@@H]2C3=C(C[C@H](O)[C@@H]2O1)O[C@H](c1ccccc1)CC3=O ZINC000058591834 184124188 /nfs/dbraw/zinc/12/41/88/184124188.db2.gz LCYOEQRSFIXYFW-FIHUPRISSA-N 0 0 300.310 1.668 1 30 DDEFRN C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1 ZINC000013491926 581093831 /nfs/dbraw/zinc/09/38/31/581093831.db2.gz MJJPSHCMTYJCDM-PXAZEXFGSA-N 0 0 318.373 1.635 1 30 DDEFRN Cc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1 ZINC000103249620 185440512 /nfs/dbraw/zinc/44/05/12/185440512.db2.gz DWGBKURMOSNLJO-UHFFFAOYSA-N 0 0 308.345 1.224 1 30 DDEFRN Cc1cnc2c(c1)C(=O)C1=C(C2=O)[C@H]2OC(=O)C[C@@H]2OC1(C)C ZINC000005822335 181286745 /nfs/dbraw/zinc/28/67/45/181286745.db2.gz VYFWHOTYQKJMNE-FVMDXXJSSA-N 0 0 313.309 1.559 1 30 DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc[nH]2)[C@@H]1O ZINC000026639423 182448096 /nfs/dbraw/zinc/44/80/96/182448096.db2.gz IKYUBOYHSROPNZ-GJZGRUSLSA-N 0 0 311.341 1.889 1 30 DDEFRN C[NH+]=C(NCCSCc1[nH]cnc1C)[P@@](=O)([O-])OC ZINC000040466938 183072874 /nfs/dbraw/zinc/07/28/74/183072874.db2.gz YMSZKGOKUFGWSU-UHFFFAOYSA-N 0 0 306.328 1.359 1 30 DDEFRN O=C(NO)[C@H]1C[C@@H](c2ccc(-c3ccc(F)cc3)cc2)C(=O)N1 ZINC000028229430 581099535 /nfs/dbraw/zinc/09/95/35/581099535.db2.gz CGAZROFVKJRMSR-LSDHHAIUSA-N 0 0 314.316 1.970 1 30 DDEFRN C=C1[C@@H](C)C[C@@H](O)[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)[C@@H](OC)O[C@H]3OC ZINC000103168233 185436660 /nfs/dbraw/zinc/43/66/60/185436660.db2.gz KFRZYNUEUBAILG-UQHHHJTPSA-N 0 0 310.390 1.458 1 30 DDEFRN COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)n1)C2 ZINC000103287309 185444629 /nfs/dbraw/zinc/44/46/29/185444629.db2.gz YEGUSEFGJLYAGV-QLPKVWCKSA-N 0 0 300.358 1.866 1 30 DDEFRN CN1CCN(C2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)CC1 ZINC000073370458 191309837 /nfs/dbraw/zinc/30/98/37/191309837.db2.gz OWPNEONQUYSEQD-UHFFFAOYSA-N 0 0 322.748 1.175 1 30 DDEFRN NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccoc3)c2)nc1N ZINC000040394801 183061057 /nfs/dbraw/zinc/06/10/57/183061057.db2.gz GCZJZFQYIAMGQI-UHFFFAOYSA-N 0 0 322.328 1.399 1 30 DDEFRN O=c1c2ccc[nH]c-2nc2c(C=NNC3=NCCN3)cccc12 ZINC000040511517 183087596 /nfs/dbraw/zinc/08/75/96/183087596.db2.gz IHGGZEREFUHKEI-UKWGHVSLSA-N 0 0 306.329 1.371 1 30 DDEFRN CCOC(=O)c1cn(C[C@@H]2CO2)c2c(F)cc(F)cc2c1=O ZINC000096909061 185391073 /nfs/dbraw/zinc/39/10/73/185391073.db2.gz GGLBPJLVEJTFGV-SECBINFHSA-N 0 0 309.268 1.855 1 30 DDEFRN CC(C)CC(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO ZINC000014722386 290894345 /nfs/dbraw/zinc/89/43/45/290894345.db2.gz ILXATFYUJVFIQN-UREPFWARSA-N 0 0 316.397 1.994 1 30 biogenic,in-vitro DDEFRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 ZINC000073138507 191283255 /nfs/dbraw/zinc/28/32/55/191283255.db2.gz SIPZPOSXKDFDJR-ASINEMROSA-N 0 0 308.374 1.833 1 30 DDEFRN NC(N)=N/N=C\c1c(-c2c(F)cccc2F)nc2sccn12 ZINC000073139135 191283285 /nfs/dbraw/zinc/28/32/85/191283285.db2.gz AHFUVESDONGJOE-FXBPXSCXSA-N 0 0 320.328 1.948 1 30 DDEFRN C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO ZINC000096910096 185390947 /nfs/dbraw/zinc/39/09/47/185390947.db2.gz FAEOGLUWPYBICG-ZDUSSCGKSA-N 0 0 308.337 1.710 1 30 DDEFRN COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C=CC(C)=O)c1 ZINC000072177726 191070999 /nfs/dbraw/zinc/07/09/99/191070999.db2.gz OHJCNWPGNDINQX-VOTSOKGWSA-N 0 0 314.297 1.951 1 30 DDEFRN N#C[C@]12C(N)=NC(=O)[C@@]1(C#N)C1=C(CCCC1)N[C@@H]2c1ccco1 ZINC000195489864 201395792 /nfs/dbraw/zinc/39/57/92/201395792.db2.gz XCSILLPYJWNBHH-XYPHTWIQSA-N 0 0 321.340 1.669 1 30 DDEFRN C/C(=N\NC1=NCC(=O)S1)c1ccc(N2CCOCC2)cc1 ZINC000096927931 185391975 /nfs/dbraw/zinc/39/19/75/185391975.db2.gz OVMWCESPBHNCAG-GZTJUZNOSA-N 0 0 318.402 1.466 1 30 DDEFRN C=C1C[C@](CN2CCC(=O)NC2=O)(c2ccccc2)OC1=O ZINC000005600873 181262305 /nfs/dbraw/zinc/26/23/05/181262305.db2.gz JITKJNUOLGTHNO-INIZCTEOSA-N 0 0 300.314 1.327 1 30 DDEFRN N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2cccnc21 ZINC000096270299 193607922 /nfs/dbraw/zinc/60/79/22/193607922.db2.gz DTZGFBWXCPGCKM-ZDUSSCGKSA-N 0 0 308.341 1.479 1 30 DDEFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#N ZINC000013676570 181877656 /nfs/dbraw/zinc/87/76/56/181877656.db2.gz ZMDCVKGQECBOGN-ZDUSSCGKSA-N 0 0 319.361 1.468 1 30 in-vivo DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccccn2)[C@@H]1O ZINC000026579395 182447603 /nfs/dbraw/zinc/44/76/03/182447603.db2.gz UEHYAWRPTHBZPN-HOTGVXAUSA-N 0 0 323.352 1.956 1 30 DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(N)ccc2=O)[C@@H]1O ZINC000027556534 182477385 /nfs/dbraw/zinc/47/73/85/182477385.db2.gz MUZKFQGLLDGZCA-CVEARBPZSA-N 0 0 311.341 1.423 1 30 DDEFRN CNc1nc(N[C@@]2(C#N)CCCC[C@H]2C)nc(-n2cncn2)n1 ZINC000096928551 185392365 /nfs/dbraw/zinc/39/23/65/185392365.db2.gz UXLDVTGKXLPYTO-QMTHXVAHSA-N 0 0 313.369 1.378 1 30 DDEFRN Cc1ccc(NN=C(C(N)=S)C(=O)N2CCCC2)cc1C ZINC000004477734 181112197 /nfs/dbraw/zinc/11/21/97/181112197.db2.gz ZMKSHKKNQCIEJS-AQTBWJFISA-N 0 0 304.419 1.980 2 30 DDEFRN CSc1c2c(C)nn(-c3ccccc3)c2n(N)c(=O)c1C#N ZINC000001858372 180899206 /nfs/dbraw/zinc/89/92/06/180899206.db2.gz ASRNNRGSCLUAKL-UHFFFAOYSA-N 0 0 311.370 1.803 1 30 DDEFRN Cc1cnc2c(c1)C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@@H]2OC1(C)C ZINC000005822337 181286824 /nfs/dbraw/zinc/28/68/24/181286824.db2.gz VYFWHOTYQKJMNE-XXFAHNHDSA-N 0 0 313.309 1.559 1 30 DDEFRN Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N/N2CCOCC2)cs1 ZINC000038816481 183010431 /nfs/dbraw/zinc/01/04/31/183010431.db2.gz HIJUEKIJWCEGEI-MKMNVTDBSA-N 0 0 322.350 1.118 1 30 DDEFRN NC(N)=NC(=O)c1ncc(-c2ccc3ccccc3c2)nc1N ZINC000040878823 183145068 /nfs/dbraw/zinc/14/50/68/183145068.db2.gz GQKVPAZBEQAMIX-UHFFFAOYSA-N 0 0 306.329 1.293 1 30 DDEFRN N#Cc1c[n+]([O-])c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2[n+]1[O-] ZINC000003939143 181058082 /nfs/dbraw/zinc/05/80/82/181058082.db2.gz UINBVAAVEVEMSS-UHFFFAOYSA-N 0 0 308.253 1.553 1 30 DDEFRN CC1(C)CC2=C(S[C@H]3C=CC=C[C@H]3N2)C(O)=C1C(=O)C(N)=O ZINC000195515436 201396331 /nfs/dbraw/zinc/39/63/31/201396331.db2.gz KHDAVCNMONWVAD-DVVUODLYSA-N 0 0 318.398 1.067 1 30 DDEFRN CCOC(=O)c1cnc2n(c1=O)CCC2=CNc1ccccc1 ZINC000028257527 182517803 /nfs/dbraw/zinc/51/78/03/182517803.db2.gz VLTPEVMQQBSUGO-VCHYOVAHSA-N 0 0 311.341 1.883 1 30 DDEFRN COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2[O-] ZINC000040402557 183061570 /nfs/dbraw/zinc/06/15/70/183061570.db2.gz DSTMSDFNZDWECI-UHFFFAOYSA-N 0 0 311.272 1.793 1 30 DDEFRN N#Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 ZINC000040631330 183111892 /nfs/dbraw/zinc/11/18/92/183111892.db2.gz UWWBHBIERCRYAX-UHFFFAOYSA-N 0 0 313.278 1.224 1 30 DDEFRN CC(=O)C(=C1NCCN1)c1c(Cl)c(F)c(C#N)c(F)c1C#N ZINC000045367930 183502236 /nfs/dbraw/zinc/50/22/36/183502236.db2.gz IWSGFHOGJPPOBV-UHFFFAOYSA-N 0 0 322.702 1.812 1 30 DDEFRN [NH3+][C@H](CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386362 574417509 /nfs/dbraw/zinc/41/75/09/574417509.db2.gz IXCHABVFGQEHNJ-SNVBAGLBSA-N 0 0 307.375 1.369 1 30 endogenous,in-vitro DDEFRN CCC[C@](C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1 ZINC000096922734 185391864 /nfs/dbraw/zinc/39/18/64/185391864.db2.gz YGLPVLGJTQBZPJ-ZDUSSCGKSA-N 0 0 301.358 1.378 1 30 DDEFRN CCCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21 ZINC000072323509 191121528 /nfs/dbraw/zinc/12/15/28/191121528.db2.gz IVBRQRXMTNQMMR-UHFFFAOYSA-N 0 0 314.345 1.611 2 30 DDEFRN C=C1C(=O)[C@@H](OC(C)=O)C=C(C)C(=O)[C@H](O)[C@@H]2[C@H]1CC2(C)C ZINC000100779168 571830048 /nfs/dbraw/zinc/83/00/48/571830048.db2.gz BBRNVDBLOTVLMB-TXFIFXCLSA-N 0 0 306.358 1.596 1 30 endogenous,in-man DDEFRN COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)nn1 ZINC000169320563 197740387 /nfs/dbraw/zinc/74/03/87/197740387.db2.gz SNJJFSQQTQTPML-CXUHLZMHSA-N 0 0 302.363 1.591 1 30 DDEFRN C=CCc1c(C)c(C2=N[C@H](C(=O)NO)CO2)cc(F)c1OC ZINC000013474909 181854084 /nfs/dbraw/zinc/85/40/84/181854084.db2.gz MUQNFTLEUXEWMN-LBPRGKRZSA-N 0 0 308.309 1.522 1 30 DDEFRN Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)C[C@H]2C ZINC000013555802 181861117 /nfs/dbraw/zinc/86/11/17/181861117.db2.gz KVPDMRAVMLLLSD-SECBINFHSA-N 0 0 323.418 1.468 1 30 DDEFRN C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OCC)C3=C[C@@H](OC3=O)[C@@H]12 ZINC000015058766 181985830 /nfs/dbraw/zinc/98/58/30/181985830.db2.gz PTJPAEBQCZMNAV-QMDZQSQFSA-N 0 0 320.341 1.054 1 30 biogenic DDEFRN COc1cc2c(cc1OC[C@H]1CO1)N=C[C@@H]1CCCN1C2=O ZINC000003981635 181059477 /nfs/dbraw/zinc/05/94/77/181059477.db2.gz FKAJITXNKPMLAE-WDEREUQCSA-N 0 0 302.330 1.793 1 30 DDEFRN O=C(NO)[C@@H]1C[C@@H](O)CN1Cc1ccc(-c2ccccc2)cc1 ZINC000073296044 191301497 /nfs/dbraw/zinc/30/14/97/191301497.db2.gz LQQBDPSZMPMYFZ-SJORKVTESA-N 0 0 312.369 1.794 1 30 DDEFRN C#CCNC(=O)C1=C[C@@H](C)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013634817 181870691 /nfs/dbraw/zinc/87/06/91/181870691.db2.gz YCXMXIONOLMNEP-DYVFJYSZSA-N 0 0 315.369 1.711 3 30 DDEFRN COc1cc(Br)c(C=NNC(N)N=O)cc1OC ZINC000017214184 182079940 /nfs/dbraw/zinc/07/99/40/182079940.db2.gz ABKDNBXHFWXKGZ-WLRTZDKTSA-N 0 0 317.143 1.303 1 30 DDEFRN CC(=O)N1CCN(/N=C/c2c(Cl)nc3sccn23)C1=O ZINC000040936212 183149250 /nfs/dbraw/zinc/14/92/50/183149250.db2.gz HTLFKHNGVHUUCR-AWNIVKPZSA-N 0 0 311.754 1.667 1 30 DDEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@@]13CC=C(C)[C@H]23 ZINC000034302797 290892955 /nfs/dbraw/zinc/89/29/55/290892955.db2.gz CWDIWDKHXGYAMS-URCHBCGGSA-N 0 0 304.342 1.914 1 30 biogenic,in-vitro DDEFRN COc1cc(OC)c2c(=O)cc(C3(O)C=CC(=O)C=C3)oc2c1 ZINC000028710335 182535918 /nfs/dbraw/zinc/53/59/18/182535918.db2.gz VNHHPYIQJZICCM-UHFFFAOYSA-N 0 0 314.293 1.693 1 30 DDEFRN CCOC(=O)[C@H](C)SC1=C(NN)C(=O)c2ccccc2C1=O ZINC000040753191 183129090 /nfs/dbraw/zinc/12/90/90/183129090.db2.gz XQIXKCOBIKRAKW-QMMMGPOBSA-N 0 0 320.370 1.425 1 30 DDEFRN COc1ccc(C[C@@H]2C(=O)CCN2C(=O)[C@@H](C)CS)cc1 ZINC000042921064 183318550 /nfs/dbraw/zinc/31/85/50/183318550.db2.gz KBTIIJJXAKTFCW-SMDDNHRTSA-N 0 0 307.415 1.974 1 30 DDEFRN CCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000070647038 717133108 /nfs/dbraw/zinc/13/31/08/717133108.db2.gz GMDMVIVFFXESDQ-CYBMUJFWSA-O 0 0 302.439 1.806 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@H](C)O[C@H]1CC(=O)[C@@]23C ZINC000096903624 185390531 /nfs/dbraw/zinc/39/05/31/185390531.db2.gz XMWHEBMEUKAQBG-PJSRJDTOSA-N 0 0 306.358 1.993 1 30 DDEFRN O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2cccnc21 ZINC000102920038 185425902 /nfs/dbraw/zinc/42/59/02/185425902.db2.gz SPGLZCDHXNLXIV-UHFFFAOYSA-N 0 0 310.309 1.588 1 30 DDEFRN CC(Cl)=NOC(=O)Nc1ccc(S(N)(=O)=O)c(C)c1 ZINC000073390465 191311523 /nfs/dbraw/zinc/31/15/23/191311523.db2.gz YUAZCMKFKLZBJO-AUWJEWJLSA-N 0 0 305.743 1.763 1 30 DDEFRN O=C1c2c(O)ccc(O)c2C(=O)C(N2CCOCC2)=C1Cl ZINC000005498622 181250080 /nfs/dbraw/zinc/25/00/80/181250080.db2.gz FTMCZTSKCXEXCO-UHFFFAOYSA-N 0 0 309.705 1.259 1 30 DDEFRN Oc1ccc(CN=NC(=S)Nc2cccnc2)c(O)c1O ZINC000013878645 526339299 /nfs/dbraw/zinc/33/92/99/526339299.db2.gz HPVIHYSWSXQXDE-GIDUJCDVSA-N 0 0 304.331 1.930 1 30 DDEFRN COC(=O)[C@H]1CCc2c1c(=O)n1c3ccccc3[nH]c1c2C#N ZINC000001631977 180881781 /nfs/dbraw/zinc/88/17/81/180881781.db2.gz OFRFEEJMQYIEIW-JTQLQIEISA-N 0 0 307.309 1.855 1 30 DDEFRN COc1ccc(C2(C#N)CC[NH+](CC(=O)[O-])CC2)cc1OC ZINC000013588518 181866651 /nfs/dbraw/zinc/86/66/51/181866651.db2.gz XFHBPKMBWZLCFL-UHFFFAOYSA-N 0 0 304.346 1.646 1 30 DDEFRN CNC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1 ZINC000066066413 184386357 /nfs/dbraw/zinc/38/63/57/184386357.db2.gz RLQVHFOMIXBRDW-DNTJNYDQSA-N 0 0 315.333 1.120 1 30 DDEFRN CNc1nc(N[C@]2(C#N)CCC[C@@H](C)C2)nc(-n2cncn2)n1 ZINC000096928553 185392231 /nfs/dbraw/zinc/39/22/31/185392231.db2.gz LIVSQBNDGSGMTK-QMTHXVAHSA-N 0 0 313.369 1.378 1 30 DDEFRN CC[C@H]1C=NN(C(N)=NS(=O)(=O)c2cccc(Cl)c2)C1 ZINC000072124750 191041315 /nfs/dbraw/zinc/04/13/15/191041315.db2.gz OGKGWMDDDUMDAJ-VIFPVBQESA-N 0 0 314.798 1.671 1 30 DDEFRN CCNC(=NS(=O)(=O)c1ccccc1)N1C[C@@H](CC)C=N1 ZINC000072124886 191042314 /nfs/dbraw/zinc/04/23/14/191042314.db2.gz VNEUIKGLJZGLRD-LBPRGKRZSA-N 0 0 308.407 1.668 1 30 DDEFRN CNC(=O)N(CCC#N)CCN(C(=O)NC)c1ccccc1 ZINC000001651312 180884393 /nfs/dbraw/zinc/88/43/93/180884393.db2.gz WAIFPWHBSLTWIP-UHFFFAOYSA-N 0 0 303.366 1.387 1 30 DDEFRN CS(=O)(=O)N1CCC2(CN(Cc3ccc(C#N)cc3)C2)CC1 ZINC000004237938 181086853 /nfs/dbraw/zinc/08/68/53/181086853.db2.gz WWSBKGWEFXUDKN-UHFFFAOYSA-N 0 0 319.430 1.416 1 30 DDEFRN CC1=C[C@@]2(C)[C@H]([C@@H]3C(C)=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O ZINC000017311921 182082968 /nfs/dbraw/zinc/08/29/68/182082968.db2.gz WBZCZIHIHOEFJK-BJNHXUTASA-N 0 0 304.386 1.805 1 30 DDEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 ZINC000033493259 560089095 /nfs/dbraw/zinc/08/90/95/560089095.db2.gz CEEKQDNVMHWRJZ-ZGYPGPFKSA-N 0 0 304.342 1.712 1 30 biogenic,in-vitro DDEFRN COc1cc(O)c2c(c1O)C[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1C2=O ZINC000096921320 185391680 /nfs/dbraw/zinc/39/16/80/185391680.db2.gz KLHZTHGOEWAZJD-AHBIMHKDSA-N 0 0 320.341 1.940 1 30 DDEFRN CCCCCc1nnn(CC#CI)n1 ZINC000003596940 181038544 /nfs/dbraw/zinc/03/85/44/181038544.db2.gz YOBABEPRIAORGI-UHFFFAOYSA-N 0 0 304.135 1.802 1 30 DDEFRN C=C[C@H](CC(=O)[O-])NC(=O)CC/C=C/c1ccc(C(N)=[NH2+])cc1 ZINC000013741916 181888245 /nfs/dbraw/zinc/88/82/45/181888245.db2.gz XYGJYKGSUZQMGE-LYKUJDHUSA-N 0 0 315.373 1.910 1 30 DDEFRN C=C[C@@H]1[C@H]2C=C(C(=O)[O-])C[C@]1([NH+](C)C)c1ccc(=O)[nH]c1C2 ZINC000040420302 183064262 /nfs/dbraw/zinc/06/42/62/183064262.db2.gz HWPHEPOWULNHKC-GSDQYQHOSA-N 0 0 300.358 1.521 1 30 DDEFRN C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C(N)=O)c(=O)n21 ZINC000040466265 183072914 /nfs/dbraw/zinc/07/29/14/183072914.db2.gz PSRIXNKSRSLTAO-MDSXTQFQSA-N 0 0 311.345 1.513 1 30 DDEFRN CCCN(CCC)c1c(C#N)cc(S(N)(=O)=O)cc1C#N ZINC000058592405 184124192 /nfs/dbraw/zinc/12/41/92/184124192.db2.gz XWUPGKWJMKZFRX-UHFFFAOYSA-N 0 0 306.391 1.704 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)[C@H]1O[C@@]1(C)CCC[C@@H](C)[C@H]2OC(C)=O ZINC000015158330 571733447 /nfs/dbraw/zinc/73/34/47/571733447.db2.gz ZZIWIHVMLLHIPS-RNHGXASUSA-N 0 0 324.373 1.354 1 30 endogenous,in-man DDEFRN COc1cccc(C=NN2C(=S)N=NC2c2cnccn2)c1 ZINC000103225636 185438779 /nfs/dbraw/zinc/43/87/79/185438779.db2.gz JOQWGKVDXBGGBQ-CAOOACKPSA-N 0 0 312.358 1.915 1 30 DDEFRN N#CCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21 ZINC000004238328 181086755 /nfs/dbraw/zinc/08/67/55/181086755.db2.gz QQXVHCAFUJPSBJ-UHFFFAOYSA-N 0 0 307.313 1.679 1 30 DDEFRN Nn1cnnc1N=NCc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000015919507 182024452 /nfs/dbraw/zinc/02/44/52/182024452.db2.gz BVAASXBABQMVSH-DXNYSGJVSA-N 0 0 316.108 1.653 1 30 DDEFRN CC(=O)O[C@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1N=NN(C(=O)OC(C)(C)C)[C@@H]21 ZINC000017210322 182080180 /nfs/dbraw/zinc/08/01/80/182080180.db2.gz IELUVYFANJILHH-QEGBUVANSA-N 0 0 322.321 1.338 1 30 DDEFRN C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(C)=O)C2 ZINC000028964086 182547915 /nfs/dbraw/zinc/54/79/15/182547915.db2.gz ZYKHFUSRXBMQQA-GMIGGYDBSA-N 0 0 318.325 1.321 1 30 DDEFRN CCCN(N=Cc1ccc(OC)c(OC)c1)C(N)=N[N+](=O)[O-] ZINC000103172003 185436533 /nfs/dbraw/zinc/43/65/33/185436533.db2.gz LENQRZJDXDAJGI-OQLLNIDSSA-N 0 0 309.326 1.256 1 30 DDEFRN IC#CCn1nnc(Cc2ccccc2)n1 ZINC000003596936 181038328 /nfs/dbraw/zinc/03/83/28/181038328.db2.gz DMIYQRJPOKZRFL-UHFFFAOYSA-N 0 0 324.125 1.660 1 30 DDEFRN COc1cccc2c1C(=O)/C(=C(/CO)[C@@H]1OC(=O)C[C@H]1C)O2 ZINC000043063162 183333659 /nfs/dbraw/zinc/33/36/59/183333659.db2.gz MZQDVARUQLLSGL-LOWGJXRVSA-N 0 0 304.298 1.468 1 30 DDEFRN O=C[C@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 ZINC000014681323 290899049 /nfs/dbraw/zinc/89/90/49/290899049.db2.gz QNHPMVBTMIUVRU-INIZCTEOSA-N 0 0 302.282 1.335 1 30 biogenic,in-vitro DDEFRN C=CCNC(=N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 ZINC000003923010 181057972 /nfs/dbraw/zinc/05/79/72/181057972.db2.gz MALBFZPQISGZGZ-UHFFFAOYSA-N 0 0 319.390 1.761 1 30 DDEFRN COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 ZINC000040379330 183057771 /nfs/dbraw/zinc/05/77/71/183057771.db2.gz BCDGPCSDPINDJS-UHFFFAOYSA-N 0 0 321.292 1.432 1 30 DDEFRN CC(=O)C[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12 ZINC000066259973 184399246 /nfs/dbraw/zinc/39/92/46/184399246.db2.gz LBFXHVWZNRWVQK-IXKPWBKQSA-N 0 0 306.358 1.574 1 30 DDEFRN COC(=O)C(C)=C1C(=O)C[C@@]2(C)O[C@H]2CCC2=C[C@H]1OC2=O ZINC000059588056 560082480 /nfs/dbraw/zinc/08/24/80/560082480.db2.gz VGSSDIJIZFPPLT-WVWNKOKYSA-N 0 0 306.314 1.238 1 30 biogenic,in-vitro DDEFRN CCCCS(=O)(=O)Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O ZINC000040379188 183058043 /nfs/dbraw/zinc/05/80/43/183058043.db2.gz JFDJSWGIVWKKGJ-UHFFFAOYSA-N 0 0 324.402 1.850 1 30 DDEFRN C[C@]1(C(=O)NCCC#N)CCN1C(=O)C1(c2ccccc2)CC1 ZINC000061907644 184194535 /nfs/dbraw/zinc/19/45/35/184194535.db2.gz QMLRMKZXHDLZLO-QGZVFWFLSA-N 0 0 311.385 1.739 3 30 DDEFRN C=CCN1c2ccc(Br)cc2[C@@H](O)CS1(=O)=O ZINC000072139357 191048304 /nfs/dbraw/zinc/04/83/04/191048304.db2.gz HSZRBNUXCVOWFI-NSHDSACASA-N 0 0 318.192 1.818 1 30 DDEFRN CCOc1ccccc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000003907039 181055685 /nfs/dbraw/zinc/05/56/85/181055685.db2.gz BQWIAFJHAWAESK-CMPLNLGQSA-N 0 0 312.416 1.575 3 30 DDEFRN COC1=CC(=O)C=C(OC)C1(O)CCC(=O)c1ccc(O)cc1 ZINC000013404644 181848282 /nfs/dbraw/zinc/84/82/82/181848282.db2.gz WHNYFVUMAYSMKK-UHFFFAOYSA-N 0 0 318.325 1.730 1 30 DDEFRN C[C@]12O[C@H]1[C@H](n1cnc3c1ncnc3NC1CC1)C[C@@H]2CO ZINC000028979230 182548124 /nfs/dbraw/zinc/54/81/24/182548124.db2.gz VVWVUAKHWGKGKY-WABIZIGASA-N 0 0 301.350 1.111 1 30 DDEFRN NC(N)=NC(=O)c1ncc(-c2cccc3ccccc32)nc1N ZINC000040395831 183060676 /nfs/dbraw/zinc/06/06/76/183060676.db2.gz JCXJGWVXQXWULI-UHFFFAOYSA-N 0 0 306.329 1.293 1 30 DDEFRN COc1ccc(C[C@@H]2C(=O)CCN2C(=O)[C@H](C)CS)cc1 ZINC000042921066 183318272 /nfs/dbraw/zinc/31/82/72/183318272.db2.gz KBTIIJJXAKTFCW-BXUZGUMPSA-N 0 0 307.415 1.974 1 30 DDEFRN CC(=O)NC[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 ZINC000043070169 183333645 /nfs/dbraw/zinc/33/36/45/183333645.db2.gz GSWSISZNXYDPHB-VGGUHSJCSA-N 0 0 311.725 1.242 1 30 DDEFRN O=C(ONNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CCC=N1 ZINC000205483176 484134172 /nfs/dbraw/zinc/13/41/72/484134172.db2.gz RBHBNYQXOFAHIU-VIFPVBQESA-N 0 0 309.238 1.111 2 30 DDEFRN CCN=C(NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000003920098 181058043 /nfs/dbraw/zinc/05/80/43/181058043.db2.gz AHAASCKCEGQFIO-KGLIPLIRSA-N 0 0 313.361 1.167 1 30 DDEFRN C=C1C(=O)[C@H](OC(C)=O)C=C(C)C(=O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C ZINC000005412673 181240285 /nfs/dbraw/zinc/24/02/85/181240285.db2.gz BBRNVDBLOTVLMB-WDVDPGPOSA-N 0 0 306.358 1.596 1 30 DDEFRN N#C[C@]12C(N)=NC(=O)[C@@]1(C#N)C1=C(CCCC1)N[C@H]2c1ccco1 ZINC000195489860 201394948 /nfs/dbraw/zinc/39/49/48/201394948.db2.gz XCSILLPYJWNBHH-XKQJLSEDSA-N 0 0 321.340 1.669 1 30 DDEFRN CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C ZINC000040934263 183149428 /nfs/dbraw/zinc/14/94/28/183149428.db2.gz SQKZQMJLTVCJCU-JSGCOSHPSA-N 0 0 308.378 1.764 1 30 DDEFRN NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1 ZINC000040981190 183154722 /nfs/dbraw/zinc/15/47/22/183154722.db2.gz NGMLZRLOVANOEB-UHFFFAOYSA-N 0 0 324.308 1.291 1 30 DDEFRN O=C1c2c(F)c(F)c(F)c(F)c2C(=O)C(NCCO)=C1F ZINC000102783277 185421419 /nfs/dbraw/zinc/42/14/19/185421419.db2.gz ILRWFCHMTHFNCA-UHFFFAOYSA-N 0 0 307.174 1.385 1 30 DDEFRN N#CCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O ZINC000072174850 191070644 /nfs/dbraw/zinc/07/06/44/191070644.db2.gz QTCYLYXFCHLGQM-AWEZNQCLSA-N 0 0 313.313 1.347 1 30 DDEFRN O=C1C=CC(O)(c2cn(-c3ccc4ncsc4c3)nn2)C=C1 ZINC000073198261 191291398 /nfs/dbraw/zinc/29/13/98/191291398.db2.gz XBIQDYMHYXIZEL-UHFFFAOYSA-N 0 0 310.338 1.760 1 30 DDEFRN COc1ccc(/C(=N/NC(N)=S)c2cccc(C)n2)cc1 ZINC000095588151 185381815 /nfs/dbraw/zinc/38/18/15/185381815.db2.gz CPQBFISFWPXXRL-JXAWBTAJSA-N 0 0 300.387 1.984 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@@H](C)O[C@H]1CC(=O)[C@@]23C ZINC000096903623 185390566 /nfs/dbraw/zinc/39/05/66/185390566.db2.gz XMWHEBMEUKAQBG-PBLZEVOMSA-N 0 0 306.358 1.993 1 30 DDEFRN CNc1nc(NC2(C#N)CCCCCC2)nc(-n2cncn2)n1 ZINC000096928548 185392377 /nfs/dbraw/zinc/39/23/77/185392377.db2.gz LWWOHTRFKPGLET-UHFFFAOYSA-N 0 0 313.369 1.522 1 30 DDEFRN COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O ZINC000005766197 181282362 /nfs/dbraw/zinc/28/23/62/181282362.db2.gz YYTIDSGCPXYDIR-UHFFFAOYSA-N 0 0 304.302 1.329 1 30 DDEFRN COC(=O)[C@@H](S)CCS(=O)(=O)c1ccc(OC)cc1 ZINC000028007829 182503821 /nfs/dbraw/zinc/50/38/21/182503821.db2.gz BBQIWKGIQNPWJU-NSHDSACASA-N 0 0 304.389 1.330 1 30 DDEFRN CNC(=O)c1ccc(Oc2ncnc(N)c2/C=N/OC)cc1 ZINC000066066411 184386641 /nfs/dbraw/zinc/38/66/41/184386641.db2.gz OPYHWYLBIOZJES-FBCYGCLPSA-N 0 0 301.306 1.191 1 30 DDEFRN CCCCCCC[C@@H]1OC(=O)CC[C@@H](O)/C=C\[C@@H](O)[C@@H]1O ZINC000038139473 276226632 /nfs/dbraw/zinc/22/66/32/276226632.db2.gz NGMQJZCKXKTQID-VZMNYJBDSA-N 0 0 300.395 1.691 1 30 DDEFRN [NH3+][C@@H](CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386358 574417525 /nfs/dbraw/zinc/41/75/25/574417525.db2.gz IXCHABVFGQEHNJ-JTQLQIEISA-N 0 0 307.375 1.369 1 30 endogenous,in-vitro DDEFRN O=C1c2c(nc3ccccn32)-c2cnccc2/C1=N/OCCO ZINC000096933183 185392437 /nfs/dbraw/zinc/39/24/37/185392437.db2.gz VBCRVJGUVNEZOI-RGEXLXHISA-N 0 0 308.297 1.306 1 30 DDEFRN CC(=O)O[C@H]1C(=O)C=COC=C1COC(=O)c1ccccc1 ZINC000015263479 181994260 /nfs/dbraw/zinc/99/42/60/181994260.db2.gz WSNISKVPPPGLFK-OAHLLOKOSA-N 0 0 302.282 1.772 1 30 DDEFRN O=C1C[C@H]2C3=C(C[C@H](O)[C@H]2O1)O[C@H](c1ccccc1)CC3=O ZINC000058592389 184124249 /nfs/dbraw/zinc/12/42/49/184124249.db2.gz LCYOEQRSFIXYFW-PYERRIOISA-N 0 0 300.310 1.668 1 30 DDEFRN CN1CC/C(=N\NC(N)=S)c2cc(Br)ccc21 ZINC000096908473 185390868 /nfs/dbraw/zinc/39/08/68/185390868.db2.gz RPWNGMDNWQEATK-NTEUORMPSA-N 0 0 313.224 1.826 1 30 DDEFRN COC1=CC(=O)c2c(c(COC(N)=O)c(C(C)C)n2C)C1=O ZINC000013557520 181862049 /nfs/dbraw/zinc/86/20/49/181862049.db2.gz WRANDDDLZFGJDA-UHFFFAOYSA-N 0 0 306.318 1.653 1 30 DDEFRN COc1cc(/C=N\n2cnnc2)ccc1OC(=O)c1ccncc1 ZINC000033315798 522010050 /nfs/dbraw/zinc/01/00/50/522010050.db2.gz XMQVXKTXHKEBAB-UKWGHVSLSA-N 0 0 323.312 1.783 1 30 DDEFRN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21 ZINC000100779185 571829954 /nfs/dbraw/zinc/82/99/54/571829954.db2.gz QONYNSMAVSRIRD-HFDOBSEUSA-N 0 0 304.342 1.961 1 30 endogenous,in-man DDEFRN C=C1c2c(ncn(CCCN3CCOCC3)c2=O)OC1(C)C ZINC000103252101 185440974 /nfs/dbraw/zinc/44/09/74/185440974.db2.gz PWJQKLFIEZJERQ-UHFFFAOYSA-N 0 0 305.378 1.150 1 30 DDEFRN CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CCC=N1 ZINC000072126180 191041924 /nfs/dbraw/zinc/04/19/24/191041924.db2.gz FAHHQHKCTQQKDO-UHFFFAOYSA-N 0 0 314.798 1.686 1 30 DDEFRN C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O ZINC000011680842 181698556 /nfs/dbraw/zinc/69/85/56/181698556.db2.gz XUWPJKDMEZSVTP-FODLEIRWSA-N 0 0 300.266 1.171 3 30 in-vitro DDEFRN N#Cc1ccc(-n2nc(C(N)=O)c3c2-c2c[nH]nc2CC3)cc1 ZINC000014945804 181977270 /nfs/dbraw/zinc/97/72/70/181977270.db2.gz RKCBSCHBRMVAOI-UHFFFAOYSA-N 0 0 304.313 1.332 1 30 DDEFRN NC(N)=NC(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000028819104 182539990 /nfs/dbraw/zinc/53/99/90/182539990.db2.gz NRURZLYPRTWJRR-UHFFFAOYSA-N 0 0 324.300 1.552 1 30 DDEFRN CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1 ZINC000043123563 183339006 /nfs/dbraw/zinc/33/90/06/183339006.db2.gz BASZDIYJQVPYAG-UHFFFAOYSA-N 0 0 305.381 1.869 1 30 DDEFRN Nc1nnnn1/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000033921157 295376100 /nfs/dbraw/zinc/37/61/00/295376100.db2.gz MBMXWDHGHRXCPM-DHDCSXOGSA-N 0 0 316.325 1.036 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CC[C@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12 ZINC000085541421 290892943 /nfs/dbraw/zinc/89/29/43/290892943.db2.gz WVJZWGBZQIZLSZ-LJNNKMAYSA-N 0 0 322.357 1.515 1 30 biogenic,in-vitro DDEFRN COC(N)=NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000013808127 181900077 /nfs/dbraw/zinc/90/00/77/181900077.db2.gz ZJRWIAWSSUDVKB-UHFFFAOYSA-N 0 0 307.375 1.556 1 30 DDEFRN C=C(C)CN1C(=O)[C@H](C)S/C1=N\N=C1\SCC(=O)N1C ZINC000017108472 182074569 /nfs/dbraw/zinc/07/45/69/182074569.db2.gz ZCGOKVIQOLSNEM-GSFFWHOVSA-N 0 0 312.420 1.359 1 30 DDEFRN CN1C[C@@H](C(=O)NCc2ccc(C#N)cc2Cl)N(C)C1=O ZINC000095565097 185380212 /nfs/dbraw/zinc/38/02/12/185380212.db2.gz YIPULZSWVGXXEY-LBPRGKRZSA-N 0 0 306.753 1.194 1 30 DDEFRN C=CCO[C@@H]1[C@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000044169581 352380506 /nfs/dbraw/zinc/38/05/06/352380506.db2.gz HSOXWCQWDJWNDH-KBCNZALWSA-N 0 0 322.357 1.404 2 30 DDEFRN CS(=O)(=O)O[C@](O)(c1ccc(F)cc1)c1ccccc1N ZINC000306121927 222872994 /nfs/dbraw/zinc/87/29/94/222872994.db2.gz NFKWRRHLPDZCFO-CQSZACIVSA-N 0 0 311.334 1.578 2 30 DDEFRN O=C1Nc2ccccc2/C1=N/NC(=S)NCc1ccccn1 ZINC000017255248 190642924 /nfs/dbraw/zinc/64/29/24/190642924.db2.gz ASZCIDAYWZMTJY-UHFFFAOYSA-N 0 0 311.370 1.402 1 30 DDEFRN C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000040379340 183057906 /nfs/dbraw/zinc/05/79/06/183057906.db2.gz AWBGXXGBZSTBRH-PRSXHHODSA-N 0 0 314.378 1.626 1 30 DDEFRN COc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1 ZINC000040834758 183140285 /nfs/dbraw/zinc/14/02/85/183140285.db2.gz VXZGQLUDXDXVSX-UHFFFAOYSA-N 0 0 307.309 1.962 1 30 DDEFRN COc1ccc(-c2c(C#N)[n+]([O-])c3cc(F)ccc3[n+]2[O-])cc1 ZINC000040952030 183150690 /nfs/dbraw/zinc/15/06/90/183150690.db2.gz PYAACZDOSIYREW-UHFFFAOYSA-N 0 0 311.272 1.793 1 30 DDEFRN O=C(NO)[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1 ZINC000095576973 185380656 /nfs/dbraw/zinc/38/06/56/185380656.db2.gz UBULRDFJXZRBJH-HNNXBMFYSA-N 0 0 316.332 1.806 1 30 DDEFRN COc1cccc2c(OC)c(C[C@@H]3O[C@]3(C)CO)c(=O)n(C)c12 ZINC000014887337 290895960 /nfs/dbraw/zinc/89/59/60/290895960.db2.gz BZDFOMRJKPRVGA-SUMWQHHRSA-N 0 0 319.357 1.248 1 30 biogenic,in-vitro DDEFRN Cc1cc(-c2ccco2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N ZINC000013763074 181891524 /nfs/dbraw/zinc/89/15/24/181891524.db2.gz ZOTLKWDSFXOIOI-UHFFFAOYSA-N 0 0 321.358 1.072 1 30 DDEFRN CCCCNC(=S)N/N=C1/c2cc(C)ccc2N(C)C1=O ZINC000040421399 183064108 /nfs/dbraw/zinc/06/41/08/183064108.db2.gz IVUUTQPHEQFMNX-LGMDPLHJSA-N 0 0 304.419 1.940 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)[C@H]1O[C@]1(C)CCC[C@H](C)[C@H]2OC(C)=O ZINC000015158329 571733545 /nfs/dbraw/zinc/73/35/45/571733545.db2.gz ZZIWIHVMLLHIPS-LZKKNSNISA-N 0 0 324.373 1.354 1 30 endogenous,in-man DDEFRN O=C(CCCCCCNC(=O)[C@@H]1Cc2ccccc2O1)NO ZINC000027556106 581101986 /nfs/dbraw/zinc/10/19/86/581101986.db2.gz PKUNUWVORBBOHE-AWEZNQCLSA-N 0 0 306.362 1.562 1 30 DDEFRN N#C/C(=N\[O-])C(=O)NCC1CC[NH+](Cc2ccccc2)CC1 ZINC000149528414 186050923 /nfs/dbraw/zinc/05/09/23/186050923.db2.gz WVJSLMIKTFBTBO-XDJHFCHBSA-N 0 0 300.362 1.369 1 30 DDEFRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12 ZINC000073138510 191282885 /nfs/dbraw/zinc/28/28/85/191282885.db2.gz YVHZSHLHIUHLCM-ASINEMROSA-N 0 0 308.374 1.833 1 30 DDEFRN O=C1c2ccccc2C(=O)C1=CNCCCN1CCOCC1 ZINC000018254575 182100879 /nfs/dbraw/zinc/10/08/79/182100879.db2.gz BCBJULSGVNUELV-LDADJPATSA-N 0 0 300.358 1.945 1 30 DDEFRN COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3Cl)[C@]21C#N ZINC000020052238 292127631 /nfs/dbraw/zinc/12/76/31/292127631.db2.gz QMTMZPSANILMRC-IACUBPJLSA-N 0 0 316.748 1.775 2 30 DDEFRN O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2C1=O ZINC000096904000 185390722 /nfs/dbraw/zinc/39/07/22/185390722.db2.gz HNNSUZPWERIYIL-MRXNPFEDSA-N 0 0 300.266 1.077 1 30 in-vitro DDEFRN CNc1nc(N[C@@]2(C#N)CCCC[C@@H]2C)nc(-n2cncn2)n1 ZINC000096928552 185392198 /nfs/dbraw/zinc/39/21/98/185392198.db2.gz UXLDVTGKXLPYTO-IINYFYTJSA-N 0 0 313.369 1.378 1 30 DDEFRN CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21 ZINC000100779182 571830004 /nfs/dbraw/zinc/83/00/04/571830004.db2.gz QONYNSMAVSRIRD-QTVZJBDJSA-N 0 0 304.342 1.961 1 30 endogenous,in-man DDEFRN Cc1cnc2c(c1)C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@H]2OC1(C)C ZINC000005822338 181286981 /nfs/dbraw/zinc/28/69/81/181286981.db2.gz VYFWHOTYQKJMNE-JDNHERCYSA-N 0 0 313.309 1.559 1 30 DDEFRN Cc1ccc(C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)[nH]1 ZINC000040430357 183065868 /nfs/dbraw/zinc/06/58/68/183065868.db2.gz KGATUYHLXBXDBX-ZFWWWQNUSA-N 0 0 321.421 1.807 1 30 DDEFRN COC(=O)[C@@H]1CCc2c1c(=O)n1c3ccccc3[nH]c1c2C#N ZINC000102959969 185427554 /nfs/dbraw/zinc/42/75/54/185427554.db2.gz OFRFEEJMQYIEIW-SNVBAGLBSA-N 0 0 307.309 1.855 1 30 DDEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NC1CC1 ZINC000072323601 191122294 /nfs/dbraw/zinc/12/22/94/191122294.db2.gz KJBIHQJVIPRRRM-UHFFFAOYSA-N 0 0 312.329 1.363 2 30 DDEFRN CC#CCNc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1 ZINC000028820451 581093404 /nfs/dbraw/zinc/09/34/04/581093404.db2.gz PWEZTWADIIJUFX-CYBMUJFWSA-N 0 0 310.444 1.815 1 30 DDEFRN NC(=S)N/N=C1\CCCS(=O)(=O)c2cc(F)c(F)cc21 ZINC000096908467 185390884 /nfs/dbraw/zinc/39/08/84/185390884.db2.gz UHBOVCKVKOJVHF-OQLLNIDSSA-N 0 0 319.358 1.070 1 30 DDEFRN O=C(N[C@H]1C[C@H](O)C1)c1ccc(C#Cc2cccc(F)c2)cn1 ZINC000103150813 185436024 /nfs/dbraw/zinc/43/60/24/185436024.db2.gz UEMINSPNEHIVQD-IYBDPMFKSA-N 0 0 310.328 1.874 1 30 DDEFRN CCNC(=NS(=O)(=O)c1cccc(C)c1)N1C[C@@H](CC)C=N1 ZINC000072124447 191041841 /nfs/dbraw/zinc/04/18/41/191041841.db2.gz DXYCXZTUUILQEE-ZDUSSCGKSA-N 0 0 322.434 1.977 1 30 DDEFRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](O)CCN3C2=O)c2ccccc12 ZINC000014967202 181979514 /nfs/dbraw/zinc/97/95/14/181979514.db2.gz NHBIWLQQJPSMNP-LSDHHAIUSA-N 0 0 307.309 1.613 1 30 DDEFRN COC1=CC(=O)c2c(c(COC(C)=O)c3n2CCC[C@H]3O)C1=O ZINC000029347570 182562211 /nfs/dbraw/zinc/56/22/11/182562211.db2.gz HHZXWDABKKCKAU-SNVBAGLBSA-N 0 0 319.313 1.288 1 30 DDEFRN O=C1NC2=C(C(=O)CCC2)[C@@H](c2cc3ccccc3[nH]c2=O)N1 ZINC000098082764 193783459 /nfs/dbraw/zinc/78/34/59/193783459.db2.gz DWKKHODVJZSMQR-OAHLLOKOSA-N 0 0 309.325 1.889 1 30 DDEFRN CCN1CCN(c2nc3ccc([N+](=O)[O-])cc3nc2C#N)CC1 ZINC000026654963 134666344 /nfs/dbraw/zinc/66/63/44/134666344.db2.gz CSDYJZCRYGFWFU-UHFFFAOYSA-N 0 0 312.333 1.552 1 30 DDEFRN C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)[C@H]1O[C@@]1(C)CCC[C@H](C)[C@H]2OC(C)=O ZINC000015158331 571733593 /nfs/dbraw/zinc/73/35/93/571733593.db2.gz ZZIWIHVMLLHIPS-VLKKRYIFSA-N 0 0 324.373 1.354 1 30 endogenous,in-man DDEFRN N#CCC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095577690 185380748 /nfs/dbraw/zinc/38/07/48/185380748.db2.gz ANCAFXHQQGVIIU-UHFFFAOYSA-N 0 0 308.345 1.990 1 30 DDEFRN N=C(NOS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000169338711 197743257 /nfs/dbraw/zinc/74/32/57/197743257.db2.gz MEIFXSZTQLSBRM-UHFFFAOYSA-N 0 0 321.314 1.621 1 30 DDEFRN CC(C)[C@H]([NH2+][C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)[O-] ZINC000096941778 185393262 /nfs/dbraw/zinc/39/32/62/185393262.db2.gz QTJIHTVVWWIHKA-ZNMIVQPWSA-N 0 0 318.373 1.830 1 30 DDEFRN CC(=O)O[C@@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1N=NN(C(=O)OC(C)(C)C)[C@@H]21 ZINC000017210320 182079774 /nfs/dbraw/zinc/07/97/74/182079774.db2.gz IELUVYFANJILHH-YNXVLUOKSA-N 0 0 322.321 1.338 1 30 DDEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OC=O ZINC000026278685 182436002 /nfs/dbraw/zinc/43/60/02/182436002.db2.gz VRSMMHUPIAOECI-CVEARBPZSA-N 0 0 314.341 1.934 1 30 DDEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC=O ZINC000027619044 182481869 /nfs/dbraw/zinc/48/18/69/182481869.db2.gz GJTCUBHNFOWIPU-AWEZNQCLSA-N 0 0 306.362 1.643 1 30 DDEFRN CCC[C@@](C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1 ZINC000096922735 185391626 /nfs/dbraw/zinc/39/16/26/185391626.db2.gz YGLPVLGJTQBZPJ-CYBMUJFWSA-N 0 0 301.358 1.378 1 30 DDEFRN CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc(C#N)n2)n1 ZINC000096928546 185392273 /nfs/dbraw/zinc/39/22/73/185392273.db2.gz JCCIVCCBHFWGDN-UHFFFAOYSA-N 0 0 324.352 1.004 1 30 DDEFRN COc1cc(/C=N/c2nc(C)nc(OC)n2)cc(OC)c1OC ZINC000096932892 185392628 /nfs/dbraw/zinc/39/26/28/185392628.db2.gz MIPXCQMAAGTITH-LZYBPNLTSA-N 0 0 318.333 1.965 1 30 DDEFRN COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(C)cc1)[n+]2[O-] ZINC000040914721 183148012 /nfs/dbraw/zinc/14/80/12/183148012.db2.gz OAMYEXGXNOTRKR-UHFFFAOYSA-N 0 0 307.309 1.962 1 30 DDEFRN C#Cc1ccc2c(c1)-c1nncn1Cc1c(C(=O)OCC)ncn1-2 ZINC000045255045 183491193 /nfs/dbraw/zinc/49/11/93/183491193.db2.gz UONRYRYMQQXRNL-UHFFFAOYSA-N 0 0 319.324 1.651 1 30 DDEFRN N/C(=N\O)Nc1ccc(Cc2ccc(N/C(N)=N/O)cc2)cc1 ZINC000095582935 185380987 /nfs/dbraw/zinc/38/09/87/185380987.db2.gz GGOLUHSSULHRQC-UHFFFAOYSA-N 0 0 314.349 1.509 1 30 DDEFRN CCN(c1nc(C#N)nc(N2CCOCC2)n1)C1CCCCC1 ZINC000096928162 185391960 /nfs/dbraw/zinc/39/19/60/185391960.db2.gz KXIUYAWYUAOCSP-UHFFFAOYSA-N 0 0 316.409 1.739 1 30 DDEFRN CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1OC(C)=O ZINC000007991938 190629485 /nfs/dbraw/zinc/62/94/85/190629485.db2.gz VKAQUILKQMTODP-BZSNNMDCSA-N 0 0 314.337 1.857 1 30 DDEFRN CN1CC[C@H]([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)C1=O ZINC000026962675 182459350 /nfs/dbraw/zinc/45/93/50/182459350.db2.gz CGZCMTGCDSLLPV-BYCMXARLSA-N 0 0 300.358 1.652 1 30 DDEFRN CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1 ZINC000003818633 181046747 /nfs/dbraw/zinc/04/67/47/181046747.db2.gz BLIQFUCBRCDFAI-CYBMUJFWSA-N 0 0 311.428 1.782 1 30 DDEFRN COc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1 ZINC000004238584 181087056 /nfs/dbraw/zinc/08/70/56/181087056.db2.gz YGLZVMKWPVZFKF-UHFFFAOYSA-N 0 0 307.313 1.776 1 30 DDEFRN C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H]12 ZINC000013325411 181843569 /nfs/dbraw/zinc/84/35/69/181843569.db2.gz PLSCGWSBZMOKAA-RURKYGKJSA-N 0 0 306.358 1.753 1 30 in-vitro DDEFRN COc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1Cl ZINC000028704396 182534718 /nfs/dbraw/zinc/53/47/18/182534718.db2.gz JSQFGXZSTWFPLT-KOLCDFICSA-N 0 0 321.720 1.122 1 30 DDEFRN CCOC(=O)[C@@H]1CC2=C(CC(C)(C)CC2=O)N(CCOC)C1=O ZINC000061942707 184197528 /nfs/dbraw/zinc/19/75/28/184197528.db2.gz DYPBDLZMIKPSAM-GFCCVEGCSA-N 0 0 323.389 1.688 3 30 DDEFRN N#C[C@]12C(=O)N[C@@]3(CCCC[C@H]31)N[C@@H](c1ccco1)C2(C#N)C#N ZINC000033671606 526515564 /nfs/dbraw/zinc/51/55/64/526515564.db2.gz NCFNUHKADJSVFM-WRFANHODSA-N 0 0 321.340 1.484 2 30 DDEFRN CC[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O ZINC000040631387 183112068 /nfs/dbraw/zinc/11/20/68/183112068.db2.gz ZOAPBYYTKQSQLY-BCPZQOPPSA-N 0 0 309.343 1.704 1 30 DDEFRN N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccncc1 ZINC000028875556 134672245 /nfs/dbraw/zinc/67/22/45/134672245.db2.gz FRGUWVSBJRBWNF-UHFFFAOYSA-N 0 0 306.329 1.306 1 30 DDEFRN C=CCO[C@@H]1[C@H](O)[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]12 ZINC000044169716 352380618 /nfs/dbraw/zinc/38/06/18/352380618.db2.gz ASPVDBYGHHICFR-OVYBAWALSA-N 0 0 322.357 1.404 2 30 DDEFRN C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(C)=O)[C@H]1C2 ZINC000095913732 290892072 /nfs/dbraw/zinc/89/20/72/290892072.db2.gz GIKQHOXMDCDAPT-NCDRGUHDSA-N 0 0 302.326 1.883 1 30 biogenic,in-vitro DDEFRN C=CCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21 ZINC000072323511 191122087 /nfs/dbraw/zinc/12/20/87/191122087.db2.gz XTBGJGGZEIZBOF-UHFFFAOYSA-N 0 0 312.329 1.387 2 30 DDEFRN CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@H]12 ZINC000005132452 181207983 /nfs/dbraw/zinc/20/79/83/181207983.db2.gz AETACSMBICRTEP-MMLRXYQTSA-N 0 0 307.390 1.958 1 30 DDEFRN N#C[C@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H]([NH3+])C12C[C@H]3C[C@H](CC(O)(C3)C1)C2 ZINC000062133787 184208338 /nfs/dbraw/zinc/20/83/38/184208338.db2.gz QGJUIPDUBHWZPV-OQJAYJCZSA-N 0 0 315.417 1.158 1 30 DDEFRN CCn1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000004882601 181168090 /nfs/dbraw/zinc/16/80/90/181168090.db2.gz LLVDPRGFEJGWHF-UHFFFAOYSA-N 0 0 322.419 1.974 3 30 DDEFRN Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1 ZINC000017576504 182084596 /nfs/dbraw/zinc/08/45/96/182084596.db2.gz UHYBPVHQQAQPBP-CZCYGEDCSA-N 0 0 314.370 1.930 1 30 DDEFRN C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(N)=O)c(=O)n21 ZINC000040466267 183072961 /nfs/dbraw/zinc/07/29/61/183072961.db2.gz PSRIXNKSRSLTAO-JGASNLTESA-N 0 0 311.345 1.513 1 30 DDEFRN COc1ccc(S(=O)(=O)N/N=C(\C)c2ccncc2)cc1 ZINC000015933693 525016079 /nfs/dbraw/zinc/01/60/79/525016079.db2.gz CAZXJOCVPHECCB-LFIBNONCSA-N 0 0 305.359 1.793 1 30 DDEFRN COc1cc([C@@H]2C[C@@H]3O[C@@]2(CO)C=CC3=O)cc(OC)c1O ZINC000013436992 560216812 /nfs/dbraw/zinc/21/68/12/560216812.db2.gz SSQQVTWYVURWGV-KNHMANMVSA-N 0 0 306.314 1.152 1 30 biogenic,in-vitro DDEFRN Cn1c(C#CCc2ccccc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095598260 185382330 /nfs/dbraw/zinc/38/23/30/185382330.db2.gz ANMVGKVCBFHGTA-UHFFFAOYSA-N 0 0 307.353 1.170 1 30 DDEFRN CO[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000017187612 182079339 /nfs/dbraw/zinc/07/93/39/182079339.db2.gz AGPXATUJARHHJF-DOERSZECSA-N 0 0 316.375 1.211 1 30 DDEFRN Cc1nc(NN=Cc2ccccc2Cl)[nH]c(=O)c1CCO ZINC000017223691 182080482 /nfs/dbraw/zinc/08/04/82/182080482.db2.gz IHEPRAUXXBYCPG-LZYBPNLTSA-N 0 0 306.753 1.713 1 30 DDEFRN COc1ccc(C#Cc2c[nH]c(=O)c3cncnc23)cc1OC ZINC000036380988 182820888 /nfs/dbraw/zinc/82/08/88/182820888.db2.gz YVUNJJMTDFKLRK-UHFFFAOYSA-N 0 0 307.309 1.735 1 30 DDEFRN C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@](C)(OC(C)=O)[C@@H]3C[C@H]12 ZINC000095914089 560056104 /nfs/dbraw/zinc/05/61/04/560056104.db2.gz CNQOVOAKASKYMA-USXSHJJOSA-N 0 0 304.342 1.961 1 30 biogenic,in-vitro DDEFRN O=C(NO)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1 ZINC000095576972 185380700 /nfs/dbraw/zinc/38/07/00/185380700.db2.gz UBULRDFJXZRBJH-OAHLLOKOSA-N 0 0 316.332 1.806 1 30 DDEFRN C=CCc1ccc(O)c(-c2cc([C@@H](O)[C@@H](O)CO)ccc2O)c1 ZINC000014585197 290893327 /nfs/dbraw/zinc/89/33/27/290893327.db2.gz BVHBMPTTZTZCCL-ZWKOTPCHSA-N 0 0 316.353 1.880 1 30 biogenic,in-vitro DDEFRN O=C(/C=C/CC1CCN(S(=O)(=O)c2ccccc2)CC1)NO ZINC000073140794 191282738 /nfs/dbraw/zinc/28/27/38/191282738.db2.gz JFAWKKQHBUYWRI-XBXARRHUSA-N 0 0 324.402 1.539 1 30 DDEFRN C=CCn1c(-c2ccccc2)nc2c1c(=O)n(CC=C)c(=O)n2C ZINC000013832736 181905216 /nfs/dbraw/zinc/90/52/16/181905216.db2.gz FUBHRVDPCGNSSD-UHFFFAOYSA-N 0 0 322.368 1.936 1 30 DDEFRN CCOC(=O)C1=C(S(=O)(=O)N=C2NCCS2)CCCC1 ZINC000040973738 183153471 /nfs/dbraw/zinc/15/34/71/183153471.db2.gz SDKMRTSXQSBIPW-JTQLQIEISA-N 0 0 318.420 1.051 1 30 DDEFRN CC(C)(C)NC(=S)N/N=C/C=N\NC(=S)NC(C)(C)C ZINC000102221266 193870718 /nfs/dbraw/zinc/87/07/18/193870718.db2.gz CUKVJPQNPOQDQY-MFUUIURDSA-N 0 0 316.500 1.483 1 30 DDEFRN CN(CCO)C1=C(F)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O ZINC000066258729 184399145 /nfs/dbraw/zinc/39/91/45/184399145.db2.gz XIJUQXULXADTGK-UHFFFAOYSA-N 0 0 321.201 1.727 1 30 DDEFRN