smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(Cn2cc(C=NO)c3ccccc32)o1 ZINC000409393627 534165121 /nfs/dbraw/zinc/16/51/21/534165121.db2.gz RMGFISHGSQGFMZ-UHFFFAOYSA-N 0 0 298.298 2.877 40 30 CFEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)o2)SC1=S ZINC000408817260 526389440 /nfs/dbraw/zinc/38/94/40/526389440.db2.gz VNVHZEVCZRDWMD-NTMALXAHSA-N 0 0 294.401 2.733 40 30 CFEBRN C=CCn1nc(OCc2cc(C)ccc2C)c(C#N)c1N ZINC000225837332 527389933 /nfs/dbraw/zinc/38/99/33/527389933.db2.gz HITREJNRNWDDAD-UHFFFAOYSA-N 0 0 282.347 2.719 40 30 CFEBRN CC(N=Nc1nncc2ccccc21)c1ccccn1 ZINC000008328459 527538506 /nfs/dbraw/zinc/53/85/06/527538506.db2.gz WTHDKCXXDSISJP-WOJGMQOQSA-N 0 0 263.304 2.861 40 30 CFEBRN C=C[C@]1(O)C[C@H]2[C@@H]3C4C5[C@H](CC[C@@H]5[C@H]5[C@H]4[C@H]2C[C@]5(O)C=C)[C@@H]31 ZINC000104291303 527641638 /nfs/dbraw/zinc/64/16/38/527641638.db2.gz HHDXNQYASCNGKB-SBFLWWFISA-N 0 0 298.426 2.625 40 30 CFEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1O ZINC000103858659 528194579 /nfs/dbraw/zinc/19/45/79/528194579.db2.gz CIGVIMMYKPDFCL-RUDMXATFSA-N 0 0 281.695 2.760 40 30 CFEBRN C=C[C@H](O)C#CC#C[C@@H](/C=C/CCCCC)OC(C)=O ZINC000095933357 185033474 /nfs/dbraw/zinc/03/34/74/185033474.db2.gz BSDJVZWJXREWPD-DKTLHIEFSA-N 0 0 274.360 2.608 40 30 CFEBRN CCc1nn(Cc2ccccc2Cl)c(N)c1C#N ZINC000127796381 187333810 /nfs/dbraw/zinc/33/38/10/187333810.db2.gz LLUCPYDOLZRHGV-UHFFFAOYSA-N 0 0 260.728 2.601 40 30 CFEBRN C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1 ZINC000005420911 136376882 /nfs/dbraw/zinc/37/68/82/136376882.db2.gz HJOUPSHCKZTNEX-UHFFFAOYSA-N 0 0 295.839 2.523 40 30 CFEBRN N#Cc1ccc(N2CCN(c3ccccc3F)CC2)c(N)c1 ZINC000225497927 136385943 /nfs/dbraw/zinc/38/59/43/136385943.db2.gz XWJSZZKQQHTFTB-UHFFFAOYSA-N 0 0 296.349 2.606 40 30 CFEBRN O[C@@H](ON=C1CCCCC1)c1ccc2c(c1)OCO2 ZINC000005461860 346211809 /nfs/dbraw/zinc/21/18/09/346211809.db2.gz KQKQTOQTHIQXOL-AWEZNQCLSA-N 0 0 263.293 2.743 40 30 CFEBRN COc1ccccc1C=NNC(=S)NCc1ccccc1 ZINC000013371004 346232010 /nfs/dbraw/zinc/23/20/10/346232010.db2.gz OFQOBYNYEQGQBT-UHFFFAOYSA-N 0 0 299.399 2.693 40 30 CFEBRN C#CCOc1ccc(C(=S)N2CCCCC2)cc1OC ZINC000107558726 347735874 /nfs/dbraw/zinc/73/58/74/347735874.db2.gz FCDRSQHOZJHQFU-UHFFFAOYSA-N 0 0 289.400 2.869 40 30 CFEBRN O=C(Nc1ccccc1)ONC(=O)c1ccccc1 ZINC000139159950 347918762 /nfs/dbraw/zinc/91/87/62/347918762.db2.gz NSDGYCCYSJGXPL-UHFFFAOYSA-N 0 0 256.261 2.580 40 30 CFEBRN CCCNc1nn(-c2cc(C)cc(C)c2)nc1C#N ZINC000256046564 348305152 /nfs/dbraw/zinc/30/51/52/348305152.db2.gz GRPJPTNWRWWYDP-UHFFFAOYSA-N 0 0 255.325 2.578 40 30 CFEBRN CC(C)Cn1cc(/C=C2\Oc3cc(O)ccc3C2=O)cn1 ZINC000256049526 348305165 /nfs/dbraw/zinc/30/51/65/348305165.db2.gz AIKSYLLTNSGPPI-WCSRMQSCSA-N 0 0 284.315 2.861 40 30 CFEBRN CCCNc1nn(-c2cccc(C(F)(F)F)c2)nc1C#N ZINC000256046709 348305215 /nfs/dbraw/zinc/30/52/15/348305215.db2.gz HPJPPOKYMQDQLK-UHFFFAOYSA-N 0 0 295.268 2.980 40 30 CFEBRN CCCNc1nn(-c2ccc(CC)cc2)nc1C#N ZINC000256045873 348305229 /nfs/dbraw/zinc/30/52/29/348305229.db2.gz BLOZAKARMGINBS-UHFFFAOYSA-N 0 0 255.325 2.523 40 30 CFEBRN COC1=C(C(C)C)c2cc(C)c(O)cc2[C@](C)(O)C1=O ZINC000604377499 351209513 /nfs/dbraw/zinc/20/95/13/351209513.db2.gz KUIKAQQHWIBPIM-INIZCTEOSA-N 0 0 276.332 2.504 40 30 biogenic,in-vitro CFEBRN N#Cc1ccc(N[C@H]2c3ccccc3C[C@@H]2O)cc1 ZINC000001695672 283181400 /nfs/dbraw/zinc/18/14/00/283181400.db2.gz VEJVFBVGHOEGLV-HOTGVXAUSA-N 0 0 250.301 2.628 40 30 CFEBRN C[C@H]1OC2=C(C(=O)[C@H]1C)[C@H](c1ccc(Cl)cc1)OC2=O ZINC000001665248 291196416 /nfs/dbraw/zinc/19/64/16/291196416.db2.gz WUMICVVEOSLLNB-DAROEXNTSA-N 0 0 292.718 2.816 40 30 CFEBRN COCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225883049 189767200 /nfs/dbraw/zinc/76/72/00/189767200.db2.gz CYGRLMUVUPZBJW-UHFFFAOYSA-N 0 0 275.283 2.520 40 30 CFEBRN CCc1nc(SCc2cccc(F)c2)nc(N)c1C#N ZINC000225891537 189767355 /nfs/dbraw/zinc/76/73/55/189767355.db2.gz ARHDKDLFBHAARA-UHFFFAOYSA-N 0 0 288.351 2.924 40 30 CFEBRN CCOc1ccc(NC(=O)[C@@](C)(CC)OC)cc1C#N ZINC000225791033 189764648 /nfs/dbraw/zinc/76/46/48/189764648.db2.gz RPUIDSHEWPGOEB-OAHLLOKOSA-N 0 0 276.336 2.711 40 30 CFEBRN S=C1N=NC(C2CCCCC2)N1N=Cc1ccncc1 ZINC000001247654 371662966 /nfs/dbraw/zinc/66/29/66/371662966.db2.gz OMFCAACFAWWMLF-YBEGLDIGSA-N 0 0 287.392 2.892 40 30 CFEBRN CC(C)(C)OC(=O)C[C@@H]1C[C@H](CC#N)OC(C)(C)O1 ZINC000002506803 371729658 /nfs/dbraw/zinc/72/96/58/371729658.db2.gz DPNRMEJBKMQHMC-QWRGUYRKSA-N 0 0 269.341 2.542 40 30 in-vitro CFEBRN CCOC(=O)C1=C(C(C)=O)CSC(c2ccccc2)=N1 ZINC000001618118 371688359 /nfs/dbraw/zinc/68/83/59/371688359.db2.gz BHXYIJHCGWYOQN-UHFFFAOYSA-N 0 0 289.356 2.586 40 30 CFEBRN CCCOC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001673013 371695453 /nfs/dbraw/zinc/69/54/53/371695453.db2.gz WQYWGNGAGPEXBQ-UHFFFAOYSA-N 0 0 295.678 2.851 40 30 CFEBRN COc1cc(Cl)nc(/N=C/c2cccc([N+](=O)[O-])c2)n1 ZINC000003131538 371776336 /nfs/dbraw/zinc/77/63/36/371776336.db2.gz GLYSKRPAIGMSMA-VGOFMYFVSA-N 0 0 292.682 2.797 40 30 CFEBRN CC1(C)[C@H]2C[C@@H]1C1=CC[C@@H]3C(=O)C=CC(=O)[C@@H]3[C@@H]1C2 ZINC000004280991 371846866 /nfs/dbraw/zinc/84/68/66/371846866.db2.gz LMMRHMDTCZGYNN-CSTFGSAOSA-N 0 0 256.345 2.939 40 30 CFEBRN O=C1c2ccccc2O[C@@H](c2ccccc2)/C1=N\O ZINC000008615995 371897734 /nfs/dbraw/zinc/89/77/34/371897734.db2.gz UPAMVIOAWHMBTC-WSTOHFRZSA-N 0 0 253.257 2.833 40 30 CFEBRN COc1ccc2c(c1)C(=O)[C@]1(CC2)O[C@H]1c1cccnc1 ZINC000013283817 372021082 /nfs/dbraw/zinc/02/10/82/372021082.db2.gz HCJLUWDSJCXYEY-IRXDYDNUSA-N 0 0 281.311 2.729 40 30 CFEBRN CS/C(=N\C#N)SCS/C(=N/C#N)SC ZINC000015441959 372085448 /nfs/dbraw/zinc/08/54/48/372085448.db2.gz MEBDACGIVJENSO-JMQWPVDRSA-N 0 0 276.437 2.810 40 30 CFEBRN CSC(=S)N/N=C(\C)c1cnc2ccccc2n1 ZINC000016137166 372099363 /nfs/dbraw/zinc/09/93/63/372099363.db2.gz IXHIIRHYXDBNIO-OVCLIPMQSA-N 0 0 276.390 2.591 40 30 CFEBRN Cc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1C ZINC000018032035 372138779 /nfs/dbraw/zinc/13/87/79/372138779.db2.gz SMVRHKYDZHCVRV-GRSHGNNSSA-N 0 0 282.343 2.918 40 30 CFEBRN COc1ccc(C(=O)Nc2ccccc2C#N)c(OC)c1 ZINC000019425862 372163000 /nfs/dbraw/zinc/16/30/00/372163000.db2.gz RIFSSFGQAUDCAS-UHFFFAOYSA-N 0 0 282.299 2.828 40 30 CFEBRN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccs1 ZINC000020638121 372239366 /nfs/dbraw/zinc/23/93/66/372239366.db2.gz PHHDETKFLNKIQW-RNCFNFMXSA-N 0 0 294.339 2.779 40 30 CFEBRN O=C1CSC(=S)N1/N=C/C=C\c1ccccc1 ZINC000034888753 372516732 /nfs/dbraw/zinc/51/67/32/372516732.db2.gz RIFLNDCTXVHQQR-PZADHXCOSA-N 0 0 262.359 2.546 40 30 CFEBRN C=CCSc1nnc(-c2ccc(Cl)cc2)n1N ZINC000040925062 372799980 /nfs/dbraw/zinc/79/99/80/372799980.db2.gz LXHZRTBBLANQDL-UHFFFAOYSA-N 0 0 266.757 2.590 40 30 CFEBRN C=CCNS(=O)(=O)c1cc(C(C)C)c(OC)cc1C ZINC000074934940 374446734 /nfs/dbraw/zinc/44/67/34/374446734.db2.gz XLASKYOQFIZAPW-UHFFFAOYSA-N 0 0 283.393 2.591 40 30 CFEBRN N#CC1(C(=O)c2cccc(Br)c2)CCOCC1 ZINC000085395696 374802215 /nfs/dbraw/zinc/80/22/15/374802215.db2.gz QBTFHHWZGBOCRK-UHFFFAOYSA-N 0 0 294.148 2.952 40 30 CFEBRN OCC(F)(F)[C@@H](F)C(F)(F)C(F)(F)CC(F)F ZINC000100503137 375623549 /nfs/dbraw/zinc/62/35/49/375623549.db2.gz RSXZDYSPBSXWHD-SCSAIBSYSA-N 0 0 278.114 2.878 40 30 CFEBRN C#CCn1cnc(-c2cccc(Br)c2)c1N ZINC000100761272 375628331 /nfs/dbraw/zinc/62/83/31/375628331.db2.gz LKLAAWVUDHEGMZ-UHFFFAOYSA-N 0 0 276.137 2.528 40 30 CFEBRN COc1cc([N+](=O)[O-])ccc1NC=C1CCCC1=O ZINC000102960832 375705121 /nfs/dbraw/zinc/70/51/21/375705121.db2.gz FMVDIRFHWSMLBE-HJWRWDBZSA-N 0 0 262.265 2.652 40 30 CFEBRN COC(=O)CCCCC1=CC[C@@H]2C(=O)C=C(O)[C@@H]2C1 ZINC000104276583 375775956 /nfs/dbraw/zinc/77/59/56/375775956.db2.gz WJGOIDZQTASVPJ-NWDGAFQWSA-N 0 0 264.321 2.697 40 30 CFEBRN O=C(Cc1nc2ccccc2[nH]c1=O)c1ccccc1O ZINC000104286894 375777260 /nfs/dbraw/zinc/77/72/60/375777260.db2.gz OFGOZHMBVXWBHL-UKTHLTGXSA-N 0 0 280.283 2.523 40 30 CFEBRN N#Cc1cc(F)c(N[C@H]2CC[C@H](O)CC2)c(F)c1 ZINC000104314784 375778840 /nfs/dbraw/zinc/77/88/40/375778840.db2.gz ZQIPYBZVHSLLBQ-AOOOYVTPSA-N 0 0 252.264 2.552 40 30 CFEBRN COC(=O)/C=C/CSc1nc2c(cc1C#N)CCCC2 ZINC000261527048 190040511 /nfs/dbraw/zinc/04/05/11/190040511.db2.gz XBPKXPDTVZOXIG-QPJJXVBHSA-N 0 0 288.372 2.653 40 30 CFEBRN C=CCN1C(=O)S/C(=C/c2ccc(OC)c(O)c2)C1=O ZINC000409067733 380953012 /nfs/dbraw/zinc/95/30/12/380953012.db2.gz RAHDJQIZFWRTDK-XYOKQWHBSA-N 0 0 291.328 2.623 40 30 CFEBRN C=CCN1C(=O)S/C(=C/c2cccn2CC)C1=O ZINC000409094762 380953037 /nfs/dbraw/zinc/95/30/37/380953037.db2.gz FXJAPCSCYGIZEJ-PKNBQFBNSA-N 0 0 262.334 2.730 40 30 CFEBRN C=C[C@H]([C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])C(F)(F)F ZINC000199555211 382771888 /nfs/dbraw/zinc/77/18/88/382771888.db2.gz QTYCDKIGDYXOEA-GHMZBOCLSA-N 0 0 273.254 2.594 40 30 CFEBRN Cc1cccc(-n2ncc(C#N)c2Br)c1 ZINC000218306334 382789971 /nfs/dbraw/zinc/78/99/71/382789971.db2.gz MKHBPZVKIVWWGG-UHFFFAOYSA-N 0 0 262.110 2.815 40 30 CFEBRN N#CCSc1ccc2c(c1)CCC(=O)N2CC1CC1 ZINC000218800479 382790666 /nfs/dbraw/zinc/79/06/66/382790666.db2.gz JRPNOUXLSXVMOU-UHFFFAOYSA-N 0 0 272.373 2.991 40 30 CFEBRN COC(=O)c1cccc(-n2c(C)cc(C#N)c2C)c1 ZINC000223715183 382806828 /nfs/dbraw/zinc/80/68/28/382806828.db2.gz YICOYDJNNSMOOW-UHFFFAOYSA-N 0 0 254.289 2.752 40 30 CFEBRN C=CCNC(=S)Nc1ccc(OC)c2ncccc12 ZINC000225277500 382813661 /nfs/dbraw/zinc/81/36/61/382813661.db2.gz CVPBFRDIAHVQKK-UHFFFAOYSA-N 0 0 273.361 2.716 40 30 CFEBRN CCCCOc1c(C#N)cc(OC)cc1[N+](=O)[O-] ZINC000225289371 382813818 /nfs/dbraw/zinc/81/38/18/382813818.db2.gz CNJVIOAVSOGPQX-UHFFFAOYSA-N 0 0 250.254 2.654 40 30 CFEBRN C=CCOc1c(Br)cc(OC)cc1C=O ZINC000225273123 382813919 /nfs/dbraw/zinc/81/39/19/382813919.db2.gz HCWLJWNSUZZJJF-UHFFFAOYSA-N 0 0 271.110 2.835 40 30 CFEBRN Cc1ccccc1COc1nn(C(C)C)c(N)c1C#N ZINC000225831495 382822280 /nfs/dbraw/zinc/82/22/80/382822280.db2.gz DPBIALGFBVFBNC-UHFFFAOYSA-N 0 0 270.336 2.805 40 30 CFEBRN C=CCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N ZINC000225836963 382822621 /nfs/dbraw/zinc/82/26/21/382822621.db2.gz WNSCIPXSACIHEO-UHFFFAOYSA-N 0 0 272.739 2.767 40 30 CFEBRN CCCCn1c(C#N)cc(N)c1N1CCC(C)CC1 ZINC000225866463 382823047 /nfs/dbraw/zinc/82/30/47/382823047.db2.gz PIYZMABZQYYOPI-UHFFFAOYSA-N 0 0 260.385 2.978 40 30 CFEBRN Cc1ccc(Cn2c(C#N)cc(N)c2N2CCCC2)cc1 ZINC000225864774 382823108 /nfs/dbraw/zinc/82/31/08/382823108.db2.gz WBPPCKDAXMYOEL-UHFFFAOYSA-N 0 0 280.375 2.899 40 30 CFEBRN CC(C)Oc1c(N)cc(C#N)n1Cc1ccccc1F ZINC000225875041 382823171 /nfs/dbraw/zinc/82/31/71/382823171.db2.gz ZMYGEKKQSJSSPN-UHFFFAOYSA-N 0 0 273.311 2.917 40 30 CFEBRN O=C1c2ccccc2N/C1=C1\Nc2ccccc2C1=O ZINC000100513617 285024929 /nfs/dbraw/zinc/02/49/29/285024929.db2.gz COHYTHOBJLSHDF-YPKPFQOOSA-N 0 0 262.268 2.815 40 30 aggregator,biogenic,in-vitro CFEBRN CCOC(=O)/C(=C\c1ccncc1)C(=O)c1ccccc1 ZINC000005732653 393462411 /nfs/dbraw/zinc/46/24/11/393462411.db2.gz WFQCYAUYZKZOQR-QINSGFPZSA-N 0 0 281.311 2.911 40 30 CFEBRN COc1ccc(Cl)c2c(=O)ccn(CCC#N)c12 ZINC000064874745 393629493 /nfs/dbraw/zinc/62/94/93/393629493.db2.gz QFPHHXQVZKNYHV-UHFFFAOYSA-N 0 0 262.696 2.577 40 30 CFEBRN Cc1nc(N2CCc3ccccc32)ccc1/C=N/O ZINC000072224975 393647962 /nfs/dbraw/zinc/64/79/62/393647962.db2.gz HHQAFYNOLBSHCJ-MHWRWJLKSA-N 0 0 253.305 2.892 40 30 CFEBRN C=CCOC(=O)c1ccc2[nH]c(-c3cccnc3)nc2c1 ZINC000216728647 393755796 /nfs/dbraw/zinc/75/57/96/393755796.db2.gz OGAUHHPPWNAQFS-UHFFFAOYSA-N 0 0 279.299 2.968 40 30 CFEBRN CCOc1c(I)cc(F)cc1C#N ZINC000225285787 393768229 /nfs/dbraw/zinc/76/82/29/393768229.db2.gz QRXYYPXKKLQMHX-UHFFFAOYSA-N 0 0 291.063 2.701 40 30 CFEBRN N#Cc1c(N)nc(SC2CCCC2)nc1C(F)(F)F ZINC000225894383 393769473 /nfs/dbraw/zinc/76/94/73/393769473.db2.gz KPDCEAPMGGIWIV-UHFFFAOYSA-N 0 0 288.298 2.984 40 30 CFEBRN C#Cc1cccc(OCC(=O)c2ccc(OC)cc2)c1 ZINC000199744108 397614515 /nfs/dbraw/zinc/61/45/15/397614515.db2.gz SBQGCNWLPDKTCS-UHFFFAOYSA-N 0 0 266.296 2.938 40 30 CFEBRN COc1ccc2c(c1)C(=O)[C@@]1(CC2)O[C@H]1c1cccnc1 ZINC000013283818 286386412 /nfs/dbraw/zinc/38/64/12/286386412.db2.gz HCJLUWDSJCXYEY-DLBZAZTESA-N 0 0 281.311 2.729 40 30 CFEBRN FC(F)(Br)[C@](F)(Cl)C[C@H]1CO1 ZINC000004241490 169947645 /nfs/dbraw/zinc/94/76/45/169947645.db2.gz UCZRRFGLOXGSDP-IMJSIDKUSA-N 0 0 253.445 2.668 40 30 CFEBRN Cc1ccc(S(=O)(=O)N/N=C/Cc2ccccc2)cc1 ZINC000004829297 170024873 /nfs/dbraw/zinc/02/48/73/170024873.db2.gz MCIAAXHXHNXAFV-FOWTUZBSSA-N 0 0 288.372 2.502 40 30 CFEBRN O=[N+]([O-])c1ccc(/C=N/N=C\c2ccccc2O)cc1 ZINC000005030481 170058042 /nfs/dbraw/zinc/05/80/42/170058042.db2.gz OGJRDWUBYHHMFQ-TYVLLQCESA-N 0 0 269.260 2.753 40 30 CFEBRN CCOc1ccccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000005139926 170070470 /nfs/dbraw/zinc/07/04/70/170070470.db2.gz JGIOVVVMPBCGGA-CXUHLZMHSA-N 0 0 286.291 2.835 40 30 CFEBRN CC1=C/C(=N\OC(=O)c2ccccc2Cl)C=CC1=O ZINC000005232166 170078088 /nfs/dbraw/zinc/07/80/88/170078088.db2.gz CQAKXWRYGGQBLF-YBEGLDIGSA-N 0 0 275.691 2.938 40 30 CFEBRN N=C(N/N=C\c1ccccc1Cl)c1ccccn1 ZINC000005338233 170087399 /nfs/dbraw/zinc/08/73/99/170087399.db2.gz ZFOKPNTWLCQVKR-MFOYZWKCSA-N 0 0 258.712 2.684 40 30 CFEBRN C=CCOC[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1 ZINC000005382795 170092492 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372121203 /nfs/dbraw/zinc/12/12/03/372121203.db2.gz IJEPAOAPPKGTTC-DHDCSXOGSA-N 0 0 272.260 2.851 40 30 CFEBRN CN(C)c1ccc(/C=N\N=C/c2ccccc2O)cc1 ZINC000016919746 372121422 /nfs/dbraw/zinc/12/14/22/372121422.db2.gz NQSZXCSEOWBWRN-WHYMJUELSA-N 0 0 267.332 2.911 40 30 CFEBRN CC1=C2C(=O)Oc3ccccc3[C@@H]2C2=C(CCCC2=O)N1 ZINC000019690621 372179900 /nfs/dbraw/zinc/17/99/00/372179900.db2.gz ANEYELUNXKPNLP-HNNXBMFYSA-N 0 0 281.311 2.574 40 30 CFEBRN C/C(=N\NC(=S)NC1CCCCC1)c1ccccn1 ZINC000017107799 372127640 /nfs/dbraw/zinc/12/76/40/372127640.db2.gz NHLSZYPMCMMCMK-GZTJUZNOSA-N 0 0 276.409 2.602 40 30 CFEBRN O/N=C(/Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000017157866 372129338 /nfs/dbraw/zinc/12/93/38/372129338.db2.gz IMPCXJKAARCZFQ-SSZFMOIBSA-N 0 0 255.273 2.836 40 30 CFEBRN CCOC(=O)CCC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000017284921 372131315 /nfs/dbraw/zinc/13/13/15/372131315.db2.gz SNAQEOYVKJDXKG-UVTDQMKNSA-N 0 0 279.296 2.726 40 30 CFEBRN CCNC(=S)N/N=C/c1ccc(OCC(C)C)cc1 ZINC000033690365 372498123 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393469428 /nfs/dbraw/zinc/46/94/28/393469428.db2.gz IFIXEPTXFZUXBR-YFKPBYRVSA-N 0 0 258.705 2.718 40 30 CFEBRN CC(C)c1nn2c(ncc(C#N)c2N)c1-c1ccccc1 ZINC000020636048 393486575 /nfs/dbraw/zinc/48/65/75/393486575.db2.gz FXMODKCSFNRCRD-UHFFFAOYSA-N 0 0 277.331 2.974 40 30 CFEBRN Cc1cc(/C=N/O)cnc1N1CCc2ccccc21 ZINC000072222889 393646542 /nfs/dbraw/zinc/64/65/42/393646542.db2.gz SHZGHTQKBMRYLH-LICLKQGHSA-N 0 0 253.305 2.892 40 30 CFEBRN C=CCOc1c(Cl)c(OC)sc1C(=O)OC ZINC000096510974 393834874 /nfs/dbraw/zinc/83/48/74/393834874.db2.gz MNTFMYKAMDGSQA-UHFFFAOYSA-N 0 0 262.714 2.762 40 30 CFEBRN CN(c1ccccc1)C1=CC(=O)C(=O)c2ccccc21 ZINC000001707053 169746644 /nfs/dbraw/zinc/74/66/44/169746644.db2.gz GFOFRGPKZHUQDS-UHFFFAOYSA-N 0 0 263.296 2.929 40 30 CFEBRN COCc1cc(C)nc(N=NCc2cccs2)c1C#N ZINC000004725732 170006694 /nfs/dbraw/zinc/00/66/94/170006694.db2.gz QYTDUIWVQZWNJV-LZYBPNLTSA-N 0 0 286.360 2.916 40 30 CFEBRN C=CCc1nnc(NC(=O)c2ccc(F)cc2)s1 ZINC000004817045 170022405 /nfs/dbraw/zinc/02/24/05/170022405.db2.gz YUWQQZYPIPKIQN-UHFFFAOYSA-N 0 0 263.297 2.658 40 30 CFEBRN C/C(=N\OC(=O)c1cc(F)ccc1F)c1ccncc1 ZINC000004976276 170047881 /nfs/dbraw/zinc/04/78/81/170047881.db2.gz MZBHZPWMYQPIPN-GIJQJNRQSA-N 0 0 276.242 2.941 40 30 CFEBRN O=[N+]([O-])c1ccccc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005070661 170063724 /nfs/dbraw/zinc/06/37/24/170063724.db2.gz GFEMNDUCDOBKMS-OQLLNIDSSA-N 0 0 281.275 2.917 40 30 CFEBRN O=[N+]([O-])c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000005324022 170085825 /nfs/dbraw/zinc/08/58/25/170085825.db2.gz NYANUJCLKSCNMT-NTUHNPAUSA-N 0 0 271.236 2.510 40 30 CFEBRN CC(C)Cc1[nH]nc2c1C(=O)C(Nc1ccccc1)=CC2=O ZINC000005385670 170093285 /nfs/dbraw/zinc/09/32/85/170093285.db2.gz AHQCCXHVGCJKGM-UHFFFAOYSA-N 0 0 295.342 2.983 40 30 CFEBRN Cc1csc([N-][NH+]=Cc2ccc(N(C)C)cc2)n1 ZINC000005390710 170093987 /nfs/dbraw/zinc/09/39/87/170093987.db2.gz DRGWIGRYVYUNNH-RIYZIHGNSA-N 0 0 260.366 2.964 40 30 CFEBRN CC(C)=NNC1=NC(=O)[C@H](c2ccc(Cl)cc2)S1 ZINC000005430896 170098468 /nfs/dbraw/zinc/09/84/68/170098468.db2.gz KRIHEFMSOJMNSZ-JTQLQIEISA-N 0 0 281.768 2.996 40 30 CFEBRN C=CC[C@H](OC(C)=O)c1cccc(OC)c1OC ZINC000005432010 170099049 /nfs/dbraw/zinc/09/90/49/170099049.db2.gz GLCBOHUTRMDZSE-LBPRGKRZSA-N 0 0 250.294 2.884 40 30 CFEBRN CCN(CC)c1ccc(C=NN2C(=S)N=NC2C)cc1 ZINC000005547790 170111700 /nfs/dbraw/zinc/11/17/00/170111700.db2.gz QCVFPPNVIMWQII-XNTDXEJSSA-N 0 0 289.408 2.604 40 30 CFEBRN O=CC1(C(=O)c2ccc(Cl)cc2)SCCS1 ZINC000005569382 170114647 /nfs/dbraw/zinc/11/46/47/170114647.db2.gz KZLVPTDLSLFLEB-UHFFFAOYSA-N 0 0 272.778 2.898 40 30 CFEBRN N=c1sc2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000005605095 170118922 /nfs/dbraw/zinc/11/89/22/170118922.db2.gz BVLHIQXTEDDEPC-GGKHHZKMSA-N 0 0 295.327 2.601 40 30 CFEBRN CSc1nc(SC)n(-c2ccccc2)c(=N)c1C#N ZINC000005611935 170119833 /nfs/dbraw/zinc/11/98/33/170119833.db2.gz JTZSFMCHOCILNF-UHFFFAOYSA-N 0 0 288.401 2.667 40 30 CFEBRN C=C1C[C@@H](OC(C)=O)/C=C(/C)CC[C@@H](C(C)(C)O)C[C@H]1O ZINC000005619007 170120511 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382822970 /nfs/dbraw/zinc/82/29/70/382822970.db2.gz YCRKMDFRXUAPCS-UHFFFAOYSA-N 0 0 273.311 2.722 40 30 CFEBRN CCCc1c(N)cc(C#N)n1CCOc1ccccc1 ZINC000225861339 382823007 /nfs/dbraw/zinc/82/30/07/382823007.db2.gz RYKPMHDCOMCNPS-UHFFFAOYSA-N 0 0 269.348 2.973 40 30 CFEBRN Cc1c(N)cc(C#N)n1CC(=O)Nc1ccc(Cl)cc1 ZINC000225861084 382823083 /nfs/dbraw/zinc/82/30/83/382823083.db2.gz MVNZMQDXNCVHQN-UHFFFAOYSA-N 0 0 288.738 2.543 40 30 CFEBRN CC(C)Oc1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225874903 382823212 /nfs/dbraw/zinc/82/32/12/382823212.db2.gz ZNRJMYHILJSSLO-UHFFFAOYSA-N 0 0 255.321 2.777 40 30 CFEBRN CCCn1c(C#N)cc(N)c1OCCC(C)(C)OC ZINC000225877914 382823412 /nfs/dbraw/zinc/82/34/12/382823412.db2.gz VFTPPBJYHMVGQL-UHFFFAOYSA-N 0 0 265.357 2.546 40 30 CFEBRN COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccc(C)cc1 ZINC000225877459 382823479 /nfs/dbraw/zinc/82/34/79/382823479.db2.gz FZSQYNVOZCXVKD-ZDUSSCGKSA-N 0 0 299.374 2.712 40 30 CFEBRN O=[N+]([O-])c1cc2c(cc1C=NNc1ccccc1)OCO2 ZINC000058625371 256796579 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372426660 /nfs/dbraw/zinc/42/66/60/372426660.db2.gz CQEOMYXIFKCGQU-FMIVXFBMSA-N 0 0 253.305 2.984 40 30 CFEBRN COc1ccc(C(=O)C=CNCc2cccnc2)cc1OC ZINC000032100270 372427627 /nfs/dbraw/zinc/42/76/27/372427627.db2.gz FUFAHIBVDQXGEF-VQHVLOKHSA-N 0 0 298.342 2.585 40 30 CFEBRN C[C@]1(O)CC(=O)C=C(c2cccc(Br)c2)C1 ZINC000040174908 372779595 /nfs/dbraw/zinc/77/95/95/372779595.db2.gz IEFCYSWDVHHGST-CYBMUJFWSA-N 0 0 281.149 2.946 40 30 CFEBRN Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 ZINC000045071406 373014894 /nfs/dbraw/zinc/01/48/94/373014894.db2.gz KJXWUOSFKJBGMD-MBNYWOFBSA-N 0 0 264.346 2.665 40 30 CFEBRN NC(=S)N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21 ZINC000056688414 373566853 /nfs/dbraw/zinc/56/68/53/373566853.db2.gz NFSYORCWJJDWTH-QLENYVDCSA-N 0 0 297.383 2.748 40 30 CFEBRN O=C(C=C(O)C=Cc1ccccc1O)C(F)(F)C(F)F ZINC000100316283 375619614 /nfs/dbraw/zinc/61/96/14/375619614.db2.gz SKKCGMJJJIZKPL-AATRIKPKSA-N 0 0 290.212 2.834 40 30 CFEBRN O=C1C=C(c2ccccc2)[C@H](c2ccccc2)[C@H]1O ZINC000100596615 296313759 /nfs/dbraw/zinc/31/37/59/296313759.db2.gz MLZONHYJHOUBOQ-IRXDYDNUSA-N 0 0 250.297 2.797 40 30 CFEBRN CSc1nc(N)c(C#N)c(Cc2ccc(C)cc2)n1 ZINC000223671686 382806153 /nfs/dbraw/zinc/80/61/53/382806153.db2.gz DXUPJOZLHHLCRQ-UHFFFAOYSA-N 0 0 270.361 2.552 40 30 CFEBRN CCSc1nc(N)c(C#N)c(Cc2ccccc2F)n1 ZINC000223673877 382806425 /nfs/dbraw/zinc/80/64/25/382806425.db2.gz LYFSUXHIMVDLII-UHFFFAOYSA-N 0 0 288.351 2.772 40 30 CFEBRN C=CCNC(=S)Nc1ccc(Br)c(C)n1 ZINC000223918444 382807569 /nfs/dbraw/zinc/80/75/69/382807569.db2.gz HOLPKYOCUQVUEJ-UHFFFAOYSA-N 0 0 286.198 2.625 40 30 CFEBRN C#CCOc1c(C=O)cc(Br)cc1OCC ZINC000225274963 382813712 /nfs/dbraw/zinc/81/37/12/382813712.db2.gz SXRLXGHCVKAOSJ-UHFFFAOYSA-N 0 0 283.121 2.672 40 30 CFEBRN CC[C@@H](C)n1nc(Cc2ccccc2)c(C#N)c1N ZINC000225832937 382822284 /nfs/dbraw/zinc/82/22/84/382822284.db2.gz FGEHSJWJADHVEB-LLVKDONJSA-N 0 0 254.337 2.899 40 30 CFEBRN N#Cc1c(N)n(Cc2ccccc2)nc1Cc1ccccc1 ZINC000225838552 382822552 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CFEBRN CCCCC/C(C)=N/NS(=O)(=O)c1ccc(N)cc1 ZINC000016968942 372123239 /nfs/dbraw/zinc/12/32/39/372123239.db2.gz IUWCNPXIKQKRRE-RVDMUPIBSA-N 0 0 283.397 2.503 40 30 CFEBRN CN(C)c1ccc(/C=N\N=C\c2ccccc2O)cc1 ZINC000033848943 372499898 /nfs/dbraw/zinc/49/98/98/372499898.db2.gz NQSZXCSEOWBWRN-MJZABRMRSA-N 0 0 267.332 2.911 40 30 CFEBRN C=CCN1C(=O)SC(=CNc2ccc(F)cc2)C1=O ZINC000036636242 372583948 /nfs/dbraw/zinc/58/39/48/372583948.db2.gz DDAUWKPETGTXDF-FLIBITNWSA-N 0 0 278.308 2.960 40 30 CFEBRN COc1ccccc1NC(=S)N/N=C1/C[C@@H]2C=CC[C@H]12 ZINC000056668785 373567221 /nfs/dbraw/zinc/56/72/21/373567221.db2.gz RLYWNVFIGLKBCR-PDFAESPNSA-N 0 0 287.388 2.934 40 30 CFEBRN CC(C)[C@@H]1CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2[C@H]1O ZINC000253480988 189993539 /nfs/dbraw/zinc/99/35/39/189993539.db2.gz CZZAIHWBOUXBPS-IWTMDLJTSA-N 0 0 254.370 2.509 40 30 biogenic,in-vitro CFEBRN Fc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c(F)c1 ZINC000095096120 375414838 /nfs/dbraw/zinc/41/48/38/375414838.db2.gz 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/nfs/dbraw/zinc/30/50/58/348305058.db2.gz KBFQVRVFAUZMDY-UHFFFAOYSA-N 0 0 267.336 2.519 40 30 CFEBRN Cc1ccccc1-n1nc(C#N)c(N2CCCCCC2)n1 ZINC000256047598 348305176 /nfs/dbraw/zinc/30/51/76/348305176.db2.gz NHKUCETZBZTJBT-UHFFFAOYSA-N 0 0 281.363 2.828 40 30 CFEBRN COc1cc(OC)c(C(=O)CC#N)cc1Br ZINC000106679534 186132024 /nfs/dbraw/zinc/13/20/24/186132024.db2.gz VJEKSPANPCYTKR-UHFFFAOYSA-N 0 0 284.109 2.563 40 30 CFEBRN C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccc(C)o1 ZINC000107747198 186188670 /nfs/dbraw/zinc/18/86/70/186188670.db2.gz DPUXKWUMMYIOCL-USXIJHARSA-N 0 0 291.391 2.770 40 30 CFEBRN O=C(Nc1ccccc1)[C@]12C=C1C(=N[O-])c1ccccc1O2 ZINC000604938311 351230772 /nfs/dbraw/zinc/23/07/72/351230772.db2.gz JEVOHVSEDXBGND-KRWDZBQOSA-N 0 0 292.294 2.575 40 30 CFEBRN CSC(=NC#N)Sc1ccc([N+](=O)[O-])cc1 ZINC000256080948 540073425 /nfs/dbraw/zinc/07/34/25/540073425.db2.gz RFQIKDFVZRXRIQ-UHFFFAOYSA-N 0 0 253.308 2.887 40 30 CFEBRN C=CCN(Cc1nnn(C(C)(C)C)n1)c1ccccc1 ZINC000668041191 540318420 /nfs/dbraw/zinc/31/84/20/540318420.db2.gz NFPBIBIUOWHZPG-UHFFFAOYSA-N 0 0 271.368 2.621 40 30 CFEBRN CCOc1cc([N+](=O)[O-])cc(C#N)c1OC(C)C ZINC000225291387 189746294 /nfs/dbraw/zinc/74/62/94/189746294.db2.gz JZOXKIHMUNRWGI-UHFFFAOYSA-N 0 0 250.254 2.652 40 30 CFEBRN C=CCc1c(C)[nH]c2ccc(NC(C)=O)cc2c1=O ZINC000000345945 371591159 /nfs/dbraw/zinc/59/11/59/371591159.db2.gz BMWQPSRMAANLHQ-UHFFFAOYSA-N 0 0 256.305 2.523 40 30 CFEBRN CCNc1oc(COc2ccccc2C)nc1C#N ZINC000000351824 371592510 /nfs/dbraw/zinc/59/25/10/371592510.db2.gz GOWPSFUSRMLKHC-UHFFFAOYSA-N 0 0 257.293 2.866 40 30 CFEBRN N#Cc1nc(CSc2ccc(Cl)cc2)cnc1N ZINC000001769592 371706520 /nfs/dbraw/zinc/70/65/20/371706520.db2.gz KZZCIDYKINZMEK-UHFFFAOYSA-N 0 0 276.752 2.876 40 30 CFEBRN NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1 ZINC000001699616 371698374 /nfs/dbraw/zinc/69/83/74/371698374.db2.gz ZGTAYOMAARHFLW-MHWRWJLKSA-N 0 0 255.346 2.521 40 30 CFEBRN COc1ccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 ZINC000001688850 371698923 /nfs/dbraw/zinc/69/89/23/371698923.db2.gz ANGZQESMCWBZAV-QGZVFWFLSA-N 0 0 294.306 2.734 40 30 CFEBRN Cc1ccnc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000001707097 371700463 /nfs/dbraw/zinc/70/04/63/371700463.db2.gz LHBKHCZOXQDIGS-UHFFFAOYSA-N 0 0 264.284 2.608 40 30 CFEBRN CCOC(=O)/C(=N\Nc1ccccc1Cl)N(CC)CC ZINC000013305609 372022038 /nfs/dbraw/zinc/02/20/38/372022038.db2.gz OMRRCHJJOMAELS-GHRIWEEISA-N 0 0 297.786 2.970 40 30 CFEBRN Cc1nc2n(n1)[C@@H](c1ccccc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014164819 372060651 /nfs/dbraw/zinc/06/06/51/372060651.db2.gz SFTZXQPWOCEKQD-HWPZZCPQSA-N 0 0 294.358 2.855 40 30 CFEBRN Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(C)cc1 ZINC000014137936 372060858 /nfs/dbraw/zinc/06/08/58/372060858.db2.gz PEKVCXXZNHLQQG-OCKHKDLRSA-N 0 0 279.347 2.876 40 30 CFEBRN O=CC[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000015446505 372084388 /nfs/dbraw/zinc/08/43/88/372084388.db2.gz CNEFTNPXPQDBGA-ZDUSSCGKSA-N 0 0 261.321 2.624 40 30 CFEBRN CCCCC(=O)[C@H](C#N)c1nc2ccccc2n1C ZINC000016034508 372098596 /nfs/dbraw/zinc/09/85/96/372098596.db2.gz VKDQOOHPXYDUIE-NSHDSACASA-N 0 0 255.321 2.940 40 30 CFEBRN CCOP(=O)(/N=C(\C(C)C)N(C)C)OCC ZINC000016155778 372099871 /nfs/dbraw/zinc/09/98/71/372099871.db2.gz PGJPZBTXCKEPEE-ZHACJKMWSA-N 0 0 250.279 2.784 40 30 CFEBRN C/C(COC(=O)c1cc(C)nc2ccccc21)=N\O ZINC000017312044 372132479 /nfs/dbraw/zinc/13/24/79/372132479.db2.gz DGXIQGNTVGUPOV-MHWRWJLKSA-N 0 0 258.277 2.550 40 30 CFEBRN CCC(/C=N/NC(=N)C(=N)N/N=C\C(CC)CC)CC ZINC000017310931 372132856 /nfs/dbraw/zinc/13/28/56/372132856.db2.gz YIVUHPCHLCUSNH-BUOZRGFLSA-N 0 0 280.420 2.964 40 30 CFEBRN Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2)cc1 ZINC000018007159 372137814 /nfs/dbraw/zinc/13/78/14/372137814.db2.gz NCCUCIVXVPMMDU-JYFOCSDGSA-N 0 0 268.316 2.636 40 30 CFEBRN CCc1[nH]nc2c1/C(=N\O)C[C@@H](c1ccccc1)C2 ZINC000018157345 372141814 /nfs/dbraw/zinc/14/18/14/372141814.db2.gz ISILGQRKZHKECV-WMEZLHQCSA-N 0 0 255.321 2.880 40 30 CFEBRN Cc1ccc(CN2CCN(/N=C\c3ccncc3)CC2)cc1 ZINC000019594608 372176200 /nfs/dbraw/zinc/17/62/00/372176200.db2.gz CLYNIFOSFRKSSP-ZHZULCJRSA-N 0 0 294.402 2.542 40 30 CFEBRN Cc1ccccc1C1CC(=O)C(=C2NCCS2)C(=O)C1 ZINC000020800956 372239077 /nfs/dbraw/zinc/23/90/77/372239077.db2.gz AGHKKYGXHHDGIL-UHFFFAOYSA-N 0 0 287.384 2.559 40 30 CFEBRN CCC=CC(O)=CC(O)(C(F)(F)F)C(F)(F)F ZINC000031853798 372420420 /nfs/dbraw/zinc/42/04/20/372420420.db2.gz KAEJKTQUZNOPEC-ARJAWSKDSA-N 0 0 264.165 2.768 40 30 CFEBRN CCNC(=S)N/N=C/c1ccccc1OCC(C)C ZINC000033690402 372497577 /nfs/dbraw/zinc/49/75/77/372497577.db2.gz OSMRJPWQOBVQNV-CXUHLZMHSA-N 0 0 279.409 2.539 40 30 CFEBRN CCNC(=S)N=NCc1ccc(OC(C)C)c(OC)c1 ZINC000033711976 372499804 /nfs/dbraw/zinc/49/98/04/372499804.db2.gz FLDSFUSVGJESEI-CXUHLZMHSA-N 0 0 295.408 2.712 40 30 CFEBRN C=CCOc1cccc(NC(=S)NC[C@@H]2CCCO2)c1 ZINC000063790959 373814602 /nfs/dbraw/zinc/81/46/02/373814602.db2.gz LDYCXFSJKDZALT-AWEZNQCLSA-N 0 0 292.404 2.717 40 30 CFEBRN O=C(OCc1ccccc1)N1CC[C@H](CS)C1 ZINC000079437018 374612045 /nfs/dbraw/zinc/61/20/45/374612045.db2.gz YMMWUFBUDSWXEP-LBPRGKRZSA-N 0 0 251.351 2.575 40 30 CFEBRN Fc1cccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c1 ZINC000095095920 375413970 /nfs/dbraw/zinc/41/39/70/375413970.db2.gz SGBBFBKDHSSXGN-NXEZZACHSA-N 0 0 250.191 2.845 40 30 CFEBRN COc1cc(OC)cc([C@H](OC[C@H]2CO2)C(F)(F)F)c1 ZINC000095095975 375414589 /nfs/dbraw/zinc/41/45/89/375414589.db2.gz GQUDQWLZXUXWRU-NEPJUHHUSA-N 0 0 292.253 2.723 40 30 CFEBRN CC(=O)C(Br)=NNc1ccc(C)cc1 ZINC000100358900 375619781 /nfs/dbraw/zinc/61/97/81/375619781.db2.gz BQOQSYMNYHEDEJ-JLHYYAGUSA-N 0 0 255.115 2.704 40 30 CFEBRN O/N=C1/CCC[C@@H]1N1CCN(c2cccc(Cl)c2)CC1 ZINC000100986907 375632090 /nfs/dbraw/zinc/63/20/90/375632090.db2.gz ORIGRXVYHSDBLT-YIQZXQSLSA-N 0 0 293.798 2.845 40 30 CFEBRN CCCOc1c(C)cc(C(=O)C=C(O)C(=O)OC)cc1C ZINC000100965534 375632115 /nfs/dbraw/zinc/63/21/15/375632115.db2.gz FOLGTBFTGRIMDO-ZROIWOOFSA-N 0 0 292.331 2.890 40 30 CFEBRN Cc1ccc(C(=O)Cc2nc3cccnc3[nH]c2=O)cc1 ZINC000100959358 375632195 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ZINC000104276587 375776011 /nfs/dbraw/zinc/77/60/11/375776011.db2.gz WJGOIDZQTASVPJ-NEPJUHHUSA-N 0 0 264.321 2.697 40 30 CFEBRN C=CCNC(=O)CCc1ncc(-c2ccccc2)o1 ZINC000140630291 378239858 /nfs/dbraw/zinc/23/98/58/378239858.db2.gz PRQJXBUOETXKFN-UHFFFAOYSA-N 0 0 256.305 2.576 40 30 CFEBRN CS(=O)(=O)OCc1ccc(Br)cc1Cl ZINC000161774788 378870671 /nfs/dbraw/zinc/87/06/71/378870671.db2.gz CSKPOIWHJXWTER-UHFFFAOYSA-N 0 0 299.573 2.579 40 30 CFEBRN O=c1c2c([nH]c3cc(Br)cnc31)CCCCC2 ZINC000100361121 296313396 /nfs/dbraw/zinc/31/33/96/296313396.db2.gz BBTGVDLUVULYSK-LBPRGKRZSA-N 0 0 293.164 2.960 40 30 CFEBRN C=CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1 ZINC000408929134 380951574 /nfs/dbraw/zinc/95/15/74/380951574.db2.gz HLRQNNGELDIFPI-ZVRISXNUSA-N 0 0 288.372 2.783 40 30 CFEBRN COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1C ZINC000409111216 380953236 /nfs/dbraw/zinc/95/32/36/380953236.db2.gz AWILMYFSMQJMKR-CXUHLZMHSA-N 0 0 286.291 2.753 40 30 CFEBRN CSc1nncn1/N=C/c1c(C)n(C)c2ccccc12 ZINC000408808928 380947433 /nfs/dbraw/zinc/94/74/33/380947433.db2.gz GVRVIGNACTXVSH-LZYBPNLTSA-N 0 0 285.376 2.682 40 30 CFEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OC ZINC000208771337 382774532 /nfs/dbraw/zinc/77/45/32/382774532.db2.gz OWTVWYHQZOBXAT-RUDMXATFSA-N 0 0 281.695 2.673 40 30 CFEBRN CC1(C)[C@H](O)[C@]2(Br)CC[C@@]1(CC#N)C2 ZINC000216528605 382784117 /nfs/dbraw/zinc/78/41/17/382784117.db2.gz FSRFSLXWGWWDBH-GDPRMGEGSA-N 0 0 258.159 2.605 40 30 CFEBRN C#CCOC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000216942121 382785073 /nfs/dbraw/zinc/78/50/73/382785073.db2.gz MEZUZFIJJSDIPB-UHFFFAOYSA-N 0 0 265.312 2.904 40 30 CFEBRN CC(C)Sc1ncc(Br)c(C#N)n1 ZINC000217604239 382787217 /nfs/dbraw/zinc/78/72/17/382787217.db2.gz QPVIJHVIDZHMJT-UHFFFAOYSA-N 0 0 258.144 2.611 40 30 CFEBRN CCc1nc(N)nc(Cc2ccc(Cl)cc2)c1C#N ZINC000223698307 382806793 /nfs/dbraw/zinc/80/67/93/382806793.db2.gz BAQHUSKZNDFEDD-UHFFFAOYSA-N 0 0 272.739 2.737 40 30 CFEBRN C=CCNC(=S)Nc1ccc(N2CCC(C)CC2)nc1 ZINC000223919637 382808104 /nfs/dbraw/zinc/80/81/04/382808104.db2.gz GDMYFILOGGTDLP-UHFFFAOYSA-N 0 0 290.436 2.790 40 30 CFEBRN CCOc1ccc(NC(=O)C(C)(C)OCC)cc1C#N ZINC000225814018 382821930 /nfs/dbraw/zinc/82/19/30/382821930.db2.gz CKAAWUORXXCDKF-UHFFFAOYSA-N 0 0 276.336 2.711 40 30 CFEBRN CCOc1ccc(NC(=O)C2(OC)CCCC2)c(C#N)c1 ZINC000225804331 382821946 /nfs/dbraw/zinc/82/19/46/382821946.db2.gz IPGTVAMXNFHUCS-UHFFFAOYSA-N 0 0 288.347 2.855 40 30 CFEBRN Cc1cccc(Cc2nn(C(C)C)c(N)c2C#N)c1 ZINC000225831352 382822330 /nfs/dbraw/zinc/82/23/30/382822330.db2.gz RKLHAJXWRPWIED-UHFFFAOYSA-N 0 0 254.337 2.817 40 30 CFEBRN CC(C)c1nn(Cc2cccc(F)c2)c(N)c1C#N ZINC000225841617 382822598 /nfs/dbraw/zinc/82/25/98/382822598.db2.gz SYSVMUXMYPRUAL-UHFFFAOYSA-N 0 0 258.300 2.648 40 30 CFEBRN CCO[C@@](C)(C(=O)Nc1ccc(OC)cc1C#N)C1CC1 ZINC000225836462 382822666 /nfs/dbraw/zinc/82/26/66/382822666.db2.gz KWQITYLCPXOBEG-MRXNPFEDSA-N 0 0 288.347 2.711 40 30 CFEBRN Cc1ccccc1COc1nn(CC(C)C)c(N)c1C#N ZINC000225834589 382822767 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291.219 2.647 40 30 CFEBRN Brc1ccc(/C=N/c2ncccn2)cc1 ZINC000003121573 275369051 /nfs/dbraw/zinc/36/90/51/275369051.db2.gz WEVHFUXNMFWXSL-OVCLIPMQSA-N 0 0 262.110 2.990 40 30 CFEBRN CC(C)(C)n1nc(Cc2ccc(F)cc2)c(C#N)c1N ZINC000225835278 277286800 /nfs/dbraw/zinc/28/68/00/277286800.db2.gz JWWSQQMKODWUQN-UHFFFAOYSA-N 0 0 272.327 2.822 40 30 CFEBRN COc1c(Cl)cc(C#N)cc1I ZINC000026508589 277364034 /nfs/dbraw/zinc/36/40/34/277364034.db2.gz XLQZCBJTQJMORW-UHFFFAOYSA-N 0 0 293.491 2.825 40 30 CFEBRN C#C[C@@]1(O)C[C@H]2c3ccc(OC)cc3CC[C@@]2(C)C1 ZINC000001556401 277704574 /nfs/dbraw/zinc/70/45/74/277704574.db2.gz RGMQGPYAYKKFCZ-YESZJQIVSA-N 0 0 256.345 2.889 40 30 CFEBRN C=CCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1 ZINC000225867516 277892714 /nfs/dbraw/zinc/89/27/14/277892714.db2.gz AYWNVKAZJCCTAK-RYUDHWBXSA-N 0 0 258.369 2.610 40 30 CFEBRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC=C3[C@@H]1C/C(=N\O)[C@@H]2O ZINC000005004943 278573051 /nfs/dbraw/zinc/57/30/51/278573051.db2.gz FYVXSFWTEDENGI-HQGVRUKYSA-N 0 0 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CFEBRN CC(C)(C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N ZINC000225835510 189765633 /nfs/dbraw/zinc/76/56/33/189765633.db2.gz ZTVOLGHVEXDOFC-UHFFFAOYSA-N 0 0 288.326 2.810 40 30 CFEBRN Cc1cccc(Cn2nc(CC(C)C)c(C#N)c2N)c1 ZINC000225844799 189765723 /nfs/dbraw/zinc/76/57/23/189765723.db2.gz HQBIQZRUKXMSQV-UHFFFAOYSA-N 0 0 268.364 2.892 40 30 CFEBRN CC(C)Cc1nn(Cc2ccc(F)cc2)c(N)c1C#N ZINC000225842432 189765781 /nfs/dbraw/zinc/76/57/81/189765781.db2.gz KRDMSJWCEQFSML-UHFFFAOYSA-N 0 0 272.327 2.723 40 30 CFEBRN COC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000000411155 371608227 /nfs/dbraw/zinc/60/82/27/371608227.db2.gz VUWDPTAVFZNRQN-UHFFFAOYSA-N 0 0 272.329 2.680 40 30 CFEBRN C=CC(C)(C)c1cc2cc(OC)c(O)c(O)c2oc1=O ZINC000000487504 371629936 /nfs/dbraw/zinc/62/99/36/371629936.db2.gz DKHNSBVDPXUWGV-UHFFFAOYSA-N 0 0 276.288 2.676 40 30 CFEBRN C=CCOc1c2c(cc3ccc(=O)oc31)CC=CO2 ZINC000001565911 371681109 /nfs/dbraw/zinc/68/11/09/371681109.db2.gz BMMCNEQRAYBXKG-UHFFFAOYSA-N 0 0 256.257 2.806 40 30 CFEBRN 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286.360 2.916 40 30 CFEBRN O=[N+]([O-])c1cccc(/C=N/N=C\c2ccccc2O)c1 ZINC000016919742 372121542 /nfs/dbraw/zinc/12/15/42/372121542.db2.gz DYEDOYDKMXCULY-TYVLLQCESA-N 0 0 269.260 2.753 40 30 CFEBRN CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C ZINC000017723188 372136512 /nfs/dbraw/zinc/13/65/12/372136512.db2.gz ZVWPLEKSOVGPEQ-RQZCQDPDSA-N 0 0 290.754 2.526 40 30 CFEBRN COc1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1OC ZINC000019095757 372146797 /nfs/dbraw/zinc/14/67/97/372146797.db2.gz YXSDPFYMEIWXAO-UHFFFAOYSA-N 0 0 283.331 2.837 40 30 CFEBRN O=C1C=C2OCOC2=C/C1=C\C=C/c1ccccc1 ZINC000017062751 372127636 /nfs/dbraw/zinc/12/76/36/372127636.db2.gz VPMDULOGKIZXLV-PZADHXCOSA-N 0 0 252.269 2.981 40 30 CFEBRN COc1ccccc1C(=NNc1ccccc1)[N+](=O)[O-] ZINC000017108755 372128175 /nfs/dbraw/zinc/12/81/75/372128175.db2.gz NZSPHNPOYPUTGV-JQIJEIRASA-N 0 0 271.276 2.746 40 30 CFEBRN COc1ccc(C=NN=c2[nH]c3ccccc3o2)cc1O ZINC000031939372 372423785 /nfs/dbraw/zinc/42/37/85/372423785.db2.gz OOAQOQQMVJTXIL-SXGWCWSVSA-N 0 0 283.287 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CFEBRN N#Cc1cn(Cc2ccccc2)nc1Br ZINC000218307372 382789786 /nfs/dbraw/zinc/78/97/86/382789786.db2.gz PDRSQEBEXKYBSE-UHFFFAOYSA-N 0 0 262.110 2.566 40 30 CFEBRN CCSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 ZINC000223676304 382806086 /nfs/dbraw/zinc/80/60/86/382806086.db2.gz NEJDKLROFBRTOV-UHFFFAOYSA-N 0 0 288.351 2.772 40 30 CFEBRN COc1cc(C#N)c(OCC(C)C)c([N+](=O)[O-])c1 ZINC000225289423 382813770 /nfs/dbraw/zinc/81/37/70/382813770.db2.gz OLWTXBBYVNNZSK-UHFFFAOYSA-N 0 0 250.254 2.510 40 30 CFEBRN C=CCOc1ccc(NC(=S)NC(C)C)cc1 ZINC000225270703 382813943 /nfs/dbraw/zinc/81/39/43/382813943.db2.gz CZMJSNRLTDDEDB-UHFFFAOYSA-N 0 0 250.367 2.946 40 30 CFEBRN N#CCc1ccc(NC(=S)NCc2ccncc2)cc1 ZINC000225333193 382814148 /nfs/dbraw/zinc/81/41/48/382814148.db2.gz ZOEXKVDYLAEPRN-UHFFFAOYSA-N 0 0 282.372 2.634 40 30 CFEBRN COc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 ZINC000225784023 382821507 /nfs/dbraw/zinc/82/15/07/382821507.db2.gz NJHJNARXCOKEKB-UHFFFAOYSA-N 0 0 293.537 2.876 40 30 CFEBRN CCCn1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N 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397614242 /nfs/dbraw/zinc/61/42/42/397614242.db2.gz RUVPAIUDQGBSEZ-UHFFFAOYSA-N 0 0 252.339 2.577 40 30 CFEBRN COc1ccc([C@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 ZINC000001706496 286377826 /nfs/dbraw/zinc/37/78/26/286377826.db2.gz QQGMFHHIXCQTFJ-ZIAGYGMSSA-N 0 0 284.377 2.698 40 30 CFEBRN O=C(C1=C(O)CCC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100102436 304421852 /nfs/dbraw/zinc/42/18/52/304421852.db2.gz WIUSQJBYVPBFHT-BYPYZUCNSA-N 0 0 280.139 2.758 40 30 CFEBRN CC(=O)Nc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1 ZINC000004855210 170031152 /nfs/dbraw/zinc/03/11/52/170031152.db2.gz WDHQEKNVYIWECS-MHWRWJLKSA-N 0 0 298.302 2.999 40 30 CFEBRN CC/C(=N/NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000005295036 170084237 /nfs/dbraw/zinc/08/42/37/170084237.db2.gz XDQDZXNISIVDCT-NXVVXOECSA-N 0 0 288.372 2.779 40 30 CFEBRN CCC/C(=N\OC(C)=O)c1cc(C)ccc1OC(C)=O ZINC000005455063 170100669 /nfs/dbraw/zinc/10/06/69/170100669.db2.gz PVCBWUQWBNCMNJ-JQIJEIRASA-N 0 0 277.320 2.988 40 30 CFEBRN N=C(NOC(=O)Nc1ccccc1)c1ccccc1 ZINC000005759622 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170724204 /nfs/dbraw/zinc/72/42/04/170724204.db2.gz WAWLMCAKBFCUTI-ONXXMXGDSA-N 0 0 266.362 2.746 40 30 CFEBRN C(=N\OCc1ccccc1)\c1ncccc1C1OCCO1 ZINC000017213287 170730070 /nfs/dbraw/zinc/73/00/70/170730070.db2.gz LLFWRPKMXCBPGE-WQRHYEAKSA-N 0 0 284.315 2.678 40 30 CFEBRN COc1ccc(Nc2ccc(N)cc2C#N)c(OC)c1 ZINC000020135032 171022639 /nfs/dbraw/zinc/02/26/39/171022639.db2.gz ULPCWHWANMUJNZ-UHFFFAOYSA-N 0 0 269.304 2.901 40 30 CFEBRN C=CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000020453376 171208449 /nfs/dbraw/zinc/20/84/49/171208449.db2.gz UWVIICDKUDWCNI-UHFFFAOYSA-N 0 0 289.356 2.943 40 30 CFEBRN C=CCOC(=O)c1cnc2nc3ccccc3n2c1C ZINC000020635362 171268436 /nfs/dbraw/zinc/26/84/36/171268436.db2.gz CJXUFTZTMWDTTK-UHFFFAOYSA-N 0 0 267.288 2.534 40 30 CFEBRN Cc1cc(C)nc(N=NC(C)c2ccc(C#N)cc2)n1 ZINC000020754131 171271742 /nfs/dbraw/zinc/27/17/42/171271742.db2.gz RMVTXNTURCRNEX-XDHOZWIPSA-N 0 0 265.320 2.801 40 30 CFEBRN COc1ccc(-n2nc(-c3ccco3)c(C#N)c2N)cc1 ZINC000039955571 174178282 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/nfs/dbraw/zinc/33/83/73/177338373.db2.gz GNNPFTIYAAEFHB-UHFFFAOYSA-N 0 0 272.304 2.911 40 30 CFEBRN CC(=O)c1nnc2c(C#N)c(-c3ccccc3)[nH]n12 ZINC000006022664 275500337 /nfs/dbraw/zinc/50/03/37/275500337.db2.gz JMEKOYFEKKTHNM-LBPRGKRZSA-N 0 0 251.249 2.607 40 30 CFEBRN CCCN1c2ccccc2NC(=CC(C)=O)CC1=O ZINC000008652966 276264117 /nfs/dbraw/zinc/26/41/17/276264117.db2.gz BAUDRCKAFZEAMQ-FMIVXFBMSA-N 0 0 258.321 2.718 40 30 CFEBRN CNC(=S)NN=C1c2ccccc2-c2ccccc21 ZINC000001714595 277262672 /nfs/dbraw/zinc/26/26/72/277262672.db2.gz ZSEREECJGMVZTR-UHFFFAOYSA-N 0 0 267.357 2.513 40 30 CFEBRN C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@@H](C(C)(C)O)C[C@H]1O ZINC000008655499 277814805 /nfs/dbraw/zinc/81/48/05/277814805.db2.gz WAGDOKQHNWIHJF-DCOVWZKVSA-N 0 0 296.407 2.743 40 30 CFEBRN C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12 ZINC000014452042 277814833 /nfs/dbraw/zinc/81/48/33/277814833.db2.gz PQZAVXWUUFLUKB-PNBKFKSVSA-N 0 0 290.359 2.926 40 30 biogenic,in-vitro CFEBRN 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2.721 40 30 CFEBRN C[N+]1(CCCCCCC(=O)/C=N/[O-])CCCCC1 ZINC000005018117 300877104 /nfs/dbraw/zinc/87/71/04/300877104.db2.gz YKNMZJOWXSFXEY-UHFFFAOYSA-O 0 0 255.382 2.597 40 30 CFEBRN Cc1ccccc1[C@@H]1CCCC[C@@H]1OS(C)(=O)=O ZINC000001706507 302146651 /nfs/dbraw/zinc/14/66/51/302146651.db2.gz LHBMHKCBYLAOCR-KBPBESRZSA-N 0 0 268.378 2.997 40 30 CFEBRN N#CCCC(C#N)(CCC#N)c1ccc([N+](=O)[O-])cc1 ZINC000001734972 303149205 /nfs/dbraw/zinc/14/92/05/303149205.db2.gz KNAXGTWWNINUMR-UHFFFAOYSA-N 0 0 268.276 2.964 40 30 CFEBRN C#CC(C#C)c1ccc(I)cc1 ZINC000307023099 333239609 /nfs/dbraw/zinc/23/96/09/333239609.db2.gz FOVYDLLYOXTBEY-UHFFFAOYSA-N 0 0 266.081 2.641 40 30 CFEBRN C=CCOc1cccc(NC(=S)NC(C)C)c1 ZINC000063790977 519057049 /nfs/dbraw/zinc/05/70/49/519057049.db2.gz NVQWSTJGWXVLGF-UHFFFAOYSA-N 0 0 250.367 2.946 40 30 CFEBRN CCO[C@@](C)(CC)C(=O)Nc1ccc(OC)c(C#N)c1 ZINC000225817002 527990687 /nfs/dbraw/zinc/99/06/87/527990687.db2.gz PWGVVKQQNRHSQY-HNNXBMFYSA-N 0 0 276.336 2.711 40 30 CFEBRN CC/N=C1/S/C(=C/c2ccco2)C(=O)N1CC ZINC000109596679 528829829 /nfs/dbraw/zinc/82/98/29/528829829.db2.gz UAVGRZIWQYUHPE-QZWQQMBISA-N 0 0 250.323 2.592 40 30 CFEBRN COCCOc1ccc(Oc2ccncc2C#N)cc1 ZINC000685937780 545575950 /nfs/dbraw/zinc/57/59/50/545575950.db2.gz QZVBHFUVPZKOOI-UHFFFAOYSA-N 0 0 270.288 2.771 40 30 CFEBRN Cc1ccc(CN=Nc2nncc(-c3ccccc3)n2)o1 ZINC000004587311 230368902 /nfs/dbraw/zinc/36/89/02/230368902.db2.gz CCFNMCDSUFVNST-CXUHLZMHSA-N 0 0 279.303 2.886 40 30 CFEBRN CCOc1nc(-c2ccc(Cl)cc2)ccc1/C(N)=N/O ZINC000096007061 185062995 /nfs/dbraw/zinc/06/29/95/185062995.db2.gz MALWRDXYWBHONX-UHFFFAOYSA-N 0 0 291.738 2.895 40 30 CFEBRN CCOc1nc(-c2ccc(C)cc2)ccc1/C(N)=N/O ZINC000096007058 185063022 /nfs/dbraw/zinc/06/30/22/185063022.db2.gz UJBDISSXKMROCI-UHFFFAOYSA-N 0 0 271.320 2.550 40 30 CFEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC1CCCC1 ZINC000096042044 185070944 /nfs/dbraw/zinc/07/09/44/185070944.db2.gz VJMWXIXMWHGVNS-YQQAZPJKSA-N 0 0 293.407 2.528 40 30 CFEBRN C=CCOCc1cncc2c1CCN(Cc1cccnc1)C2 ZINC000096059285 185078845 /nfs/dbraw/zinc/07/88/45/185078845.db2.gz VCDFJAGHIKDEAI-UHFFFAOYSA-N 0 0 295.386 2.738 40 30 CFEBRN N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)c(N)c1 ZINC000107273453 136464076 /nfs/dbraw/zinc/46/40/76/136464076.db2.gz SJPFIQKCENIIHT-UHFFFAOYSA-N 0 0 296.349 2.606 40 30 CFEBRN C=CCNC(=S)NN=Cc1ccc(Cl)cc1Cl ZINC000013371006 346232087 /nfs/dbraw/zinc/23/20/87/346232087.db2.gz QHOKAGVYFAEXRV-UHFFFAOYSA-N 0 0 288.203 2.977 40 30 CFEBRN Cn1c2ccccc2nc1NN=Cc1cccc(O)c1 ZINC000007343409 346217205 /nfs/dbraw/zinc/21/72/05/346217205.db2.gz NCSOMNIAZOVADW-MHWRWJLKSA-N 0 0 266.304 2.725 40 30 CFEBRN Cn1c2ccccc2nc1NN=Cc1cccc([N+](=O)[O-])c1 ZINC000007343382 346217501 /nfs/dbraw/zinc/21/75/01/346217501.db2.gz COHADZRSKNEVDB-MHWRWJLKSA-N 0 0 295.302 2.928 40 30 CFEBRN O=C(C#Cc1ccccc1)NC/C=C\c1ccccc1 ZINC000017355011 346240000 /nfs/dbraw/zinc/24/00/00/346240000.db2.gz DLPPTWSFKHLIFX-GHXNOFRVSA-N 0 0 261.324 2.868 40 30 CFEBRN O=C(C=C(F)F)OC(C(F)(F)F)C(F)(F)F ZINC000097949384 347711764 /nfs/dbraw/zinc/71/17/64/347711764.db2.gz VGONPUZXOVQISF-UHFFFAOYSA-N 0 0 258.064 2.803 40 30 CFEBRN O=C1ON=C(c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000136376302 347909912 /nfs/dbraw/zinc/90/99/12/347909912.db2.gz BGJVSKFHTPNSOJ-AWEZNQCLSA-N 0 0 251.285 2.806 40 30 CFEBRN C[C@H]1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC[C@@H](C)CC[C@H]12 ZINC000105413319 186056363 /nfs/dbraw/zinc/05/63/63/186056363.db2.gz IPZPPUJQQJARAE-QUMMREBQSA-N 0 0 252.354 2.922 40 30 biogenic,in-vitro CFEBRN N#CC1(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000156025121 188238992 /nfs/dbraw/zinc/23/89/92/188238992.db2.gz YEVRUURIPNWCJJ-UHFFFAOYSA-N 0 0 268.360 2.771 40 30 CFEBRN C=CCOc1cccc(-n2nc3cc(C)c(N)cc3n2)c1 ZINC000216871208 189706812 /nfs/dbraw/zinc/70/68/12/189706812.db2.gz PDZNCUOPSIFRFW-UHFFFAOYSA-N 0 0 280.331 2.876 40 30 CFEBRN CCc1c(N)cc(C#N)n1CCOc1ccccc1 ZINC000225861308 189766216 /nfs/dbraw/zinc/76/62/16/189766216.db2.gz CUCDERZFUOBJGC-UHFFFAOYSA-N 0 0 255.321 2.583 40 30 CFEBRN CCCc1c(N)cc(C#N)n1Cc1ccc(OC)cc1 ZINC000225856753 189766492 /nfs/dbraw/zinc/76/64/92/189766492.db2.gz QLFRRIZHZHHJHU-UHFFFAOYSA-N 0 0 269.348 2.951 40 30 CFEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(C)c1 ZINC000225877401 189766743 /nfs/dbraw/zinc/76/67/43/189766743.db2.gz UTDHRQWKXUKVSC-CYBMUJFWSA-N 0 0 299.374 2.712 40 30 CFEBRN CC(C)n1nc(Cc2ccccc2F)c(C#N)c1N ZINC000225831397 189765233 /nfs/dbraw/zinc/76/52/33/189765233.db2.gz NWVPROZYRZQUOA-UHFFFAOYSA-N 0 0 258.300 2.648 40 30 CFEBRN CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccc(C(C)C)cc1 ZINC000000188528 371553011 /nfs/dbraw/zinc/55/30/11/371553011.db2.gz KSAJPXUITXGYRK-CQSZACIVSA-N 0 0 260.289 2.809 40 30 CFEBRN C=CCNC(=O)Oc1cccc(NC(=O)OCC=C)c1 ZINC000001756429 371704731 /nfs/dbraw/zinc/70/47/31/371704731.db2.gz YHNBUPPKZDZKJW-UHFFFAOYSA-N 0 0 276.292 2.696 40 30 CFEBRN CCN(CC)C(=O)/C=C1/C(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000004266241 371845625 /nfs/dbraw/zinc/84/56/25/371845625.db2.gz ULDRIUWGHBQBBL-HEKRFONRSA-N 0 0 263.381 2.806 40 30 CFEBRN Cc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)o1 ZINC000013111066 372015078 /nfs/dbraw/zinc/01/50/78/372015078.db2.gz UFDMJXBQTXJSAM-AQTBWJFISA-N 0 0 283.375 2.740 40 30 CFEBRN CC(C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014590617 372071304 /nfs/dbraw/zinc/07/13/04/372071304.db2.gz WXKQSBKURZFLTH-XYOKQWHBSA-N 0 0 266.257 2.947 40 30 CFEBRN N#Cc1cc(Br)cc(C(F)(F)F)c1N ZINC000015443868 372085453 /nfs/dbraw/zinc/08/54/53/372085453.db2.gz QMUIRDSEOUGZIP-UHFFFAOYSA-N 0 0 265.032 2.922 40 30 CFEBRN CC(C=NN1C(=O)CSC1=S)=Cc1ccccc1 ZINC000015932095 372096388 /nfs/dbraw/zinc/09/63/88/372096388.db2.gz IAMIWRZQJRNCKX-GBJAUHPPSA-N 0 0 276.386 2.936 40 30 CFEBRN CCCCC(=O)[C@@H](C#N)c1nc2ccccc2n1C ZINC000016034507 372098379 /nfs/dbraw/zinc/09/83/79/372098379.db2.gz VKDQOOHPXYDUIE-LLVKDONJSA-N 0 0 255.321 2.940 40 30 CFEBRN Cc1ccc(C(=O)/C(=N\N)c2ccc(C)cc2)cc1 ZINC000016291488 372103275 /nfs/dbraw/zinc/10/32/75/372103275.db2.gz VHYVIHRQIHHMFV-SDXDJHTJSA-N 0 0 252.317 2.849 40 30 CFEBRN C=CCC(C(=O)OCC)(C(=O)OCC)/C(C)=C\C ZINC000016929424 372121516 /nfs/dbraw/zinc/12/15/16/372121516.db2.gz LODRQDTYNUBEBW-XFFZJAGNSA-N 0 0 254.326 2.641 40 30 CFEBRN O=[N+]([O-])c1ccc(NN=Cc2ccccc2O)cc1 ZINC000017380733 372133919 /nfs/dbraw/zinc/13/39/19/372133919.db2.gz VQIJGQPVYQKSSH-ZROIWOOFSA-N 0 0 257.249 2.746 40 30 CFEBRN Oc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000018068473 372140131 /nfs/dbraw/zinc/14/01/31/372140131.db2.gz VUKQYGPKQHOFMB-QGOAFFKASA-N 0 0 282.343 2.979 40 30 CFEBRN Cc1cc(C)c(C(=O)CC(=S)N2CCOCC2)c(C)c1 ZINC000018117639 372141228 /nfs/dbraw/zinc/14/12/28/372141228.db2.gz HURPHOHYYCWIEU-XNTDXEJSSA-N 0 0 291.416 2.898 40 30 CFEBRN COc1cc(/C=N\N2CCCCC2)cc(OC)c1OC ZINC000016981006 372122904 /nfs/dbraw/zinc/12/29/04/372122904.db2.gz VOWJUHFCGOOGPB-WJDWOHSUSA-N 0 0 278.352 2.532 40 30 CFEBRN Cc1nc(N)sc1C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000016957588 372123302 /nfs/dbraw/zinc/12/33/02/372123302.db2.gz OKEZPFXHWCRHRE-DUXPYHPUSA-N 0 0 288.328 2.659 40 30 CFEBRN CCCNC(=S)N/N=C(/C)c1nccc2ccccc21 ZINC000017125900 372128142 /nfs/dbraw/zinc/12/81/42/372128142.db2.gz TUESDPRQZUCHHY-WQRHYEAKSA-N 0 0 286.404 2.833 40 30 CFEBRN CCOC(=O)c1sc(=Nc2ccccc2)[nH]c1C ZINC000017196484 372129627 /nfs/dbraw/zinc/12/96/27/372129627.db2.gz XNVJJISCTSFQKL-YLCNQMKUSA-N 0 0 262.334 2.814 40 30 CFEBRN CN1C/C(=N/O)C(=O)C(C)(C)[C@H]1c1ccc(Cl)cc1 ZINC000019926485 372212337 /nfs/dbraw/zinc/21/23/37/372212337.db2.gz CGCKJOWMULNGNN-COOUDCDJSA-N 0 0 280.755 2.752 40 30 CFEBRN Cc1ccc2c(c1)[nH]cc2-c1csc(NC(=N)N)n1 ZINC000027631794 372345388 /nfs/dbraw/zinc/34/53/88/372345388.db2.gz BDLSKQXNMHDRLK-UHFFFAOYSA-N 0 0 271.349 2.505 40 30 CFEBRN N#CC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000028899348 372370709 /nfs/dbraw/zinc/37/07/09/372370709.db2.gz ROQGNYPLGSVXEG-UHFFFAOYSA-N 0 0 254.211 2.948 40 30 CFEBRN COc1ccc(-n2c(C)cc(C#N)c2C)c(OC)c1 ZINC000032109049 372427442 /nfs/dbraw/zinc/42/74/42/372427442.db2.gz CPOYIYMFCQHOGD-UHFFFAOYSA-N 0 0 256.305 2.983 40 30 CFEBRN Oc1ccccc1/C=N/c1ccccc1N1CCOCC1 ZINC000032115463 372431582 /nfs/dbraw/zinc/43/15/82/372431582.db2.gz NDALOEOKNLJXSL-QGOAFFKASA-N 0 0 282.343 2.979 40 30 CFEBRN COc1ccc(C(=O)C=CNc2ccncc2)cc1OC ZINC000032194260 372434411 /nfs/dbraw/zinc/43/44/11/372434411.db2.gz JUZUQWHJLJAWAL-JXMROGBWSA-N 0 0 284.315 2.907 40 30 CFEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccs2)cc1 ZINC000036618035 372582332 /nfs/dbraw/zinc/58/23/32/372582332.db2.gz FNCFLSFYJBGWST-ZDUSSCGKSA-N 0 0 299.351 2.922 40 30 CFEBRN N#Cc1ccc(NC(=O)CNCc2ccccc2Cl)cc1 ZINC000057699029 373608863 /nfs/dbraw/zinc/60/88/63/373608863.db2.gz YCBLWFIKNPJWRH-UHFFFAOYSA-N 0 0 299.761 2.940 40 30 CFEBRN COC(=O)[C@H]1C(=O)C=C(Cl)C[C@H]1c1ccccc1 ZINC000064861139 373836681 /nfs/dbraw/zinc/83/66/81/373836681.db2.gz JAFKKXXJMCCQRO-WCQYABFASA-N 0 0 264.708 2.655 40 30 CFEBRN CCCCCCCSCCOCCOCCO ZINC000100076638 375612783 /nfs/dbraw/zinc/61/27/83/375612783.db2.gz VGUGZDXMCFKWEE-UHFFFAOYSA-N 0 0 264.431 2.716 40 30 CFEBRN CC(=O)C1C(=O)OC(C)=C[C@@]12Nc1cccc(C)c1O2 ZINC000100489891 375622867 /nfs/dbraw/zinc/62/28/67/375622867.db2.gz KFVXIXNQZMQPIK-HNNXBMFYSA-N 0 0 273.288 2.788 40 30 CFEBRN Oc1ccccc1/C=N\c1ccc(N2CCOCC2)cc1 ZINC000100927103 375630982 /nfs/dbraw/zinc/63/09/82/375630982.db2.gz WPPYOODXRLUZOK-AQTBWJFISA-N 0 0 282.343 2.979 40 30 CFEBRN C=C1C[C@H](OC(C)=O)/C=C(/C)CC[C@@H](C(C)(C)O)C[C@H]1O ZINC000102952442 375703268 /nfs/dbraw/zinc/70/32/68/375703268.db2.gz WAGDOKQHNWIHJF-LEPAZDHUSA-N 0 0 296.407 2.743 40 30 CFEBRN O=C[C@@H](C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000104215447 375774424 /nfs/dbraw/zinc/77/44/24/375774424.db2.gz GWOMOBURXKPPDQ-CYBMUJFWSA-N 0 0 269.256 2.760 40 30 CFEBRN O=C(Cc1nc2ccc(Cl)cc2[nH]c1=O)c1ccccn1 ZINC000104238251 375775355 /nfs/dbraw/zinc/77/53/55/375775355.db2.gz NZSQDDPAFPPLRM-JYRVWZFOSA-N 0 0 299.717 2.866 40 30 CFEBRN N#Cc1ccc(Cn2ccc(-c3ccccn3)n2)cc1 ZINC000169416912 379107598 /nfs/dbraw/zinc/10/75/98/379107598.db2.gz FODSUMYDPSPPLR-UHFFFAOYSA-N 0 0 260.300 2.865 40 30 CFEBRN CCOc1ccccc1CN=Nc1ncccc1[N+](=O)[O-] ZINC000409066660 380952794 /nfs/dbraw/zinc/95/27/94/380952794.db2.gz LYTFXODLUSUQCN-MHWRWJLKSA-N 0 0 286.291 2.835 40 30 CFEBRN COc1cc2c(cc1/C=N/c1ccccc1O)OCO2 ZINC000409068867 380953062 /nfs/dbraw/zinc/95/30/62/380953062.db2.gz JRYOEBPLPSOPHX-LZYBPNLTSA-N 0 0 271.272 2.880 40 30 CFEBRN FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccncc1 ZINC000409030942 380953493 /nfs/dbraw/zinc/95/34/93/380953493.db2.gz IONYVRAJGGKTHL-DVZOWYKESA-N 0 0 289.154 2.796 40 30 CFEBRN CCc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409355252 380956879 /nfs/dbraw/zinc/95/68/79/380956879.db2.gz CKZYAFLSSIFBST-UHFFFAOYSA-N 0 0 293.326 2.547 40 30 CFEBRN C=CCNC(=S)N/N=C/c1ccccc1O[C@@H](C)CC ZINC000408605223 380943976 /nfs/dbraw/zinc/94/39/76/380943976.db2.gz XPTPHDVPNTWIOK-OOIIIRTPSA-N 0 0 291.420 2.848 40 30 CFEBRN N#Cc1ccc(Cn2ccc(-c3ccncc3)n2)cc1 ZINC000216695065 382784432 /nfs/dbraw/zinc/78/44/32/382784432.db2.gz DPSCNIINLLFIAT-UHFFFAOYSA-N 0 0 260.300 2.865 40 30 CFEBRN C=CCc1ccccc1OCc1ncc(C=O)cn1 ZINC000217376092 382786380 /nfs/dbraw/zinc/78/63/80/382786380.db2.gz WOSSULUDKDPQCB-UHFFFAOYSA-N 0 0 254.289 2.597 40 30 CFEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1C ZINC000225877349 382823400 /nfs/dbraw/zinc/82/34/00/382823400.db2.gz SNBRPGFSNHKDKY-CYBMUJFWSA-N 0 0 299.374 2.712 40 30 CFEBRN CC(C)[C@@H]1CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@H]1O ZINC000253480987 383460573 /nfs/dbraw/zinc/46/05/73/383460573.db2.gz CZZAIHWBOUXBPS-DEPYFDJDSA-N 0 0 254.370 2.509 40 30 biogenic,in-vitro CFEBRN O=CC1(c2ccc(Br)cc2)CCOCC1 ZINC000095097976 285028045 /nfs/dbraw/zinc/02/80/45/285028045.db2.gz AYZRUUZEHRPMQF-UHFFFAOYSA-N 0 0 269.138 2.696 40 30 CFEBRN CCOC(=O)N=C(NC(=O)OCC)c1cccc(Cl)c1 ZINC000005717060 256776722 /nfs/dbraw/zinc/77/67/22/256776722.db2.gz AQSJQMPUQYKUKZ-UHFFFAOYSA-N 0 0 298.726 2.989 40 30 CFEBRN C=C(Br)CN(C#N)CC(=C)Br ZINC000001639297 169731026 /nfs/dbraw/zinc/73/10/26/169731026.db2.gz DWJXPPTZAASZMF-UHFFFAOYSA-N 0 0 279.963 2.587 40 30 CFEBRN Cc1ccc(-n2nc(-c3ccco3)c(C#N)c2N)cc1 ZINC000039955565 393540545 /nfs/dbraw/zinc/54/05/45/393540545.db2.gz REKKLQFKUBFQEU-UHFFFAOYSA-N 0 0 264.288 2.895 40 30 CFEBRN Cc1cc(C)nc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000089224869 393765687 /nfs/dbraw/zinc/76/56/87/393765687.db2.gz WGPNDSFRBUAARQ-UHFFFAOYSA-N 0 0 251.289 2.822 40 30 CFEBRN CC[C@@H](/C(=N/O)c1ccc(Cl)cc1)S(=O)(=O)CC ZINC000096524601 393838369 /nfs/dbraw/zinc/83/83/69/393838369.db2.gz SOXCILCTBCEHMP-DLGQCPFBSA-N 0 0 289.784 2.732 40 30 CFEBRN C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)ccc21 ZINC000199736509 397614384 /nfs/dbraw/zinc/61/43/84/397614384.db2.gz XXIXVQCMMZPKMF-UHFFFAOYSA-N 0 0 275.279 2.503 40 30 CFEBRN COc1ccc(-n2c(C)cc(C#N)c2C)c([N+](=O)[O-])c1 ZINC000223711848 286265688 /nfs/dbraw/zinc/26/56/88/286265688.db2.gz WKOSUDAHLVNIPZ-UHFFFAOYSA-N 0 0 271.276 2.883 40 30 CFEBRN CN(CC(=O)[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000001680308 169740598 /nfs/dbraw/zinc/74/05/98/169740598.db2.gz DZBBLJWSVLNSSO-MRXNPFEDSA-N 0 0 264.328 2.999 40 30 CFEBRN CCO/C=C(/C(C)=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002170058 169778894 /nfs/dbraw/zinc/77/88/94/169778894.db2.gz KKJFBPCKVYIRGR-WQLSENKSSA-N 0 0 288.752 2.581 40 30 CFEBRN C[C@@H]1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC[C@H](C)CC[C@@H]12 ZINC000004104808 169931732 /nfs/dbraw/zinc/93/17/32/169931732.db2.gz IPZPPUJQQJARAE-JVFXBBKESA-N 0 0 252.354 2.922 40 30 biogenic,in-vitro CFEBRN C=CCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1 ZINC000004299063 169955175 /nfs/dbraw/zinc/95/51/75/169955175.db2.gz UHCJHGGLQLTCRP-UHFFFAOYSA-N 0 0 273.361 2.863 40 30 CFEBRN N#C[C@H]1[C@@H](C#N)[C@H]2CC[C@@H]1[C@H]1[C@H]2N=NN1c1ccccc1 ZINC000004720664 170004742 /nfs/dbraw/zinc/00/47/42/170004742.db2.gz XSPAFQYQNRLWMV-IAODNVIUSA-N 0 0 277.331 2.930 40 30 CFEBRN O=[N+]([O-])c1ccc(N=NC2CC[C@@H]3C[C@@H]32)c([N+](=O)[O-])c1 ZINC000004982895 170048457 /nfs/dbraw/zinc/04/84/57/170048457.db2.gz AHRJJPFGSXCRPK-VRPGHGGTSA-N 0 0 276.252 2.701 40 30 CFEBRN COc1ccc(/C(=N\O)c2ccc(OC)cc2O)cc1 ZINC000005513406 170105983 /nfs/dbraw/zinc/10/59/83/170105983.db2.gz KOXRLUOOKPNXPL-FOCLMDBBSA-N 0 0 273.288 2.636 40 30 CFEBRN COC(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C ZINC000005531433 170109583 /nfs/dbraw/zinc/10/95/83/170109583.db2.gz KEQONXOYSQZPAM-UHFFFAOYSA-N 0 0 280.349 2.699 40 30 CFEBRN COc1ccc(C(=O)C=Cn2cc(Cl)ccc2=N)cc1 ZINC000005675733 170127297 /nfs/dbraw/zinc/12/72/97/170127297.db2.gz RRBXQUZBZIXXPS-CMDGGOBGSA-O 0 0 289.742 2.572 40 30 CFEBRN CCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1 ZINC000005719462 170132867 /nfs/dbraw/zinc/13/28/67/170132867.db2.gz OEOOYOIJVJDCET-LDADJPATSA-N 0 0 277.327 2.841 40 30 CFEBRN CCCCCC#CC[C@H](O)[C@H](O)COCc1ccccc1 ZINC000005782290 170139859 /nfs/dbraw/zinc/13/98/59/170139859.db2.gz BOIFQAQIEVVUJL-ZWKOTPCHSA-N 0 0 290.403 2.899 40 30 CFEBRN N#Cc1ccc(NC(=O)c2cccnc2Cl)cc1 ZINC000008051341 170316176 /nfs/dbraw/zinc/31/61/76/170316176.db2.gz LMDUZMUBKQXMBR-UHFFFAOYSA-N 0 0 257.680 2.859 40 30 CFEBRN COc1ccc(/C(=N\O)c2ccc(C)cc2O)cc1 ZINC000008302132 170329817 /nfs/dbraw/zinc/32/98/17/170329817.db2.gz AQLYKRMOMQHGSH-FOCLMDBBSA-N 0 0 257.289 2.936 40 30 CFEBRN C=CCC=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008580361 170341849 /nfs/dbraw/zinc/34/18/49/170341849.db2.gz BJHIKAWRMVMKTI-CNZVHAPTSA-N 0 0 262.225 2.643 40 30 CFEBRN CCOc1cc(Cl)cc(F)c1-n1nc(C#N)cc1N ZINC000014985533 170651890 /nfs/dbraw/zinc/65/18/90/170651890.db2.gz CTQPDXMFNFZHQS-UHFFFAOYSA-N 0 0 280.690 2.517 40 30 CFEBRN CSC(=NC#N)Nc1ccc(OC(F)F)cc1 ZINC000018095835 170741951 /nfs/dbraw/zinc/74/19/51/170741951.db2.gz CLVCAPGSNBUACR-UHFFFAOYSA-N 0 0 257.265 2.900 40 30 CFEBRN COc1cccc([C@@H](C#N)NC(=O)OC(C)(C)C)c1 ZINC000022115957 171353606 /nfs/dbraw/zinc/35/36/06/171353606.db2.gz HFVMGFMSFPRKRS-GFCCVEGCSA-N 0 0 262.309 2.785 40 30 CFEBRN C=CCOc1nc2ccc(OC)cc2cc1/C=N/O ZINC000036624771 172643049 /nfs/dbraw/zinc/64/30/49/172643049.db2.gz WDKLMTZFIUYYPS-OQLLNIDSSA-N 0 0 258.277 2.616 40 30 CFEBRN CC(=O)Nc1ccc(/N=C2/c3ccccc3N(C)C2=O)cc1 ZINC000039377206 260134355 /nfs/dbraw/zinc/13/43/55/260134355.db2.gz GEJHUCLTIVVJBC-MNDPQUGUSA-N 0 0 293.326 2.742 40 30 CFEBRN N#C[C@H](c1c(Cl)cccc1Cl)n1cncn1 ZINC000255188424 261352880 /nfs/dbraw/zinc/35/28/80/261352880.db2.gz JTLQURIKDXXULR-SECBINFHSA-N 0 0 253.092 2.698 40 30 CFEBRN COc1ccc(C[C@H](C)CNC(=O)N2CCCCO2)cc1 ZINC000328686780 263842972 /nfs/dbraw/zinc/84/29/72/263842972.db2.gz GMSZFGYTHCMHHL-ZDUSSCGKSA-N 0 0 292.379 2.815 40 30 CFEBRN CC(C)OC1=C(Cl)C(=O)c2c(cccc2[N+](=O)[O-])C1=O ZINC000001689558 275658502 /nfs/dbraw/zinc/65/85/02/275658502.db2.gz CBUZCXYHKGQZON-UHFFFAOYSA-N 0 0 295.678 2.849 40 30 CFEBRN C/C(=N/NC(N)=S)c1ccc2c(c1)Cc1ccccc1-2 ZINC000017376307 275730444 /nfs/dbraw/zinc/73/04/44/275730444.db2.gz GBBYPMAYIWIBBR-ZDLGFXPLSA-N 0 0 281.384 2.815 40 30 CFEBRN CC1(C)CC(=O)C=C(Nc2ccc3[nH]c(=O)[nH]c3c2)C1 ZINC000100098527 276099419 /nfs/dbraw/zinc/09/94/19/276099419.db2.gz PZEFIOGEDGFXRK-YBEGLDIGSA-N 0 0 271.320 2.708 40 30 CFEBRN CC1(C)Cc2nc(-c3ccc(C#N)cc3)n(O)c2C(=O)C1 ZINC000055175262 276151488 /nfs/dbraw/zinc/15/14/88/276151488.db2.gz FAIAWSZDGDCUDL-UHFFFAOYSA-N 0 0 281.315 2.814 40 30 CFEBRN Cn1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O ZINC000003171986 279301034 /nfs/dbraw/zinc/30/10/34/279301034.db2.gz RJDLLJINMGMHEZ-UHFFFAOYSA-N 0 0 278.233 2.943 40 30 CFEBRN N#Cc1ncc(C(Cl)(Cl)Cl)nc1Cl ZINC000001659787 279548666 /nfs/dbraw/zinc/54/86/66/279548666.db2.gz HAWGNLYVDMAUMH-UHFFFAOYSA-N 0 0 256.907 2.828 40 30 CFEBRN Cc1ccnc(-n2nc(-c3ccccc3F)c(C#N)c2N)c1 ZINC000039955014 281446983 /nfs/dbraw/zinc/44/69/83/281446983.db2.gz LTEKBIFUZMQVDO-UHFFFAOYSA-N 0 0 293.305 2.836 40 30 CFEBRN COc1cccc([C@H]2CCCC[C@@H]2OS(C)(=O)=O)c1 ZINC000001706494 295326917 /nfs/dbraw/zinc/32/69/17/295326917.db2.gz YUAOBYZCIKFUID-KGLIPLIRSA-N 0 0 284.377 2.698 40 30 CFEBRN N#C[C@H]1[C@@H](C#N)[C@H]2CC[C@@H]1[C@@H]1[C@H]2N=NN1c1ccccc1 ZINC000004720663 303172048 /nfs/dbraw/zinc/17/20/48/303172048.db2.gz XSPAFQYQNRLWMV-HLZFJGBKSA-N 0 0 277.331 2.930 40 30 CFEBRN C#CCCCOC(=O)c1snnc1-c1ccc(F)cc1 ZINC000223842170 327290278 /nfs/dbraw/zinc/29/02/78/327290278.db2.gz ANDYAAOKUWSDJB-UHFFFAOYSA-N 0 0 290.319 2.914 40 30 CFEBRN CCCCCCCCNC(=O)C(=O)Nc1nccs1 ZINC000408709540 528129765 /nfs/dbraw/zinc/12/97/65/528129765.db2.gz DAXANTJUKLTVNS-UHFFFAOYSA-N 0 0 283.397 2.558 40 30 CFEBRN CCCCOC(=O)c1ccc(NC(=O)C2(C#N)CC2)cc1 ZINC000225992833 528565005 /nfs/dbraw/zinc/56/50/05/528565005.db2.gz ULNDPPNXONNEMH-UHFFFAOYSA-N 0 0 286.331 2.886 40 30 CFEBRN NC(=CC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000100447152 230391951 /nfs/dbraw/zinc/39/19/51/230391951.db2.gz BDGHULKJYZFEBV-SDNWHVSQSA-N 0 0 251.285 2.595 40 30 CFEBRN CCn1nc(C)c(/N=C/c2ccc(O)c(OC)c2)c1C ZINC000408973426 529599791 /nfs/dbraw/zinc/59/97/91/529599791.db2.gz ATAXQIJIQHEPIG-CXUHLZMHSA-N 0 0 273.336 2.985 40 30 CFEBRN N#CC1(C(=O)NCc2cccc3ccccc32)CC1 ZINC000126302480 187231854 /nfs/dbraw/zinc/23/18/54/187231854.db2.gz YUPLAPPPJPLMRN-UHFFFAOYSA-N 0 0 250.301 2.760 40 30 CFEBRN N#Cc1ccccc1COc1ccc(/C=N/O)cc1 ZINC000006884567 346216047 /nfs/dbraw/zinc/21/60/47/346216047.db2.gz SHOBSHWYLYIZKS-LICLKQGHSA-N 0 0 252.273 2.945 40 30 CFEBRN Cn1c2ccccc2[nH]c1=NN=Cc1ccc([N+](=O)[O-])o1 ZINC000007343350 346217219 /nfs/dbraw/zinc/21/72/19/346217219.db2.gz PNTRLWFWFNBADT-RIYZIHGNSA-N 0 0 285.263 2.521 40 30 CFEBRN COc1cc(C=NNc2nc3ccccc3n2C)ccc1O ZINC000007343329 346217455 /nfs/dbraw/zinc/21/74/55/346217455.db2.gz FECKQIGJXAAXBB-LICLKQGHSA-N 0 0 296.330 2.734 40 30 CFEBRN C=CCOc1ccc(C(=S)N2CCOCC2)cc1Cl ZINC000033712161 346311610 /nfs/dbraw/zinc/31/16/10/346311610.db2.gz BBEIEZFFFNGNTA-UHFFFAOYSA-N 0 0 297.807 2.913 40 30 CFEBRN C#CCn1cc(-c2ccc(Br)cc2)cn1 ZINC000085391283 179048489 /nfs/dbraw/zinc/04/84/89/179048489.db2.gz QZMABMJODIYURA-UHFFFAOYSA-N 0 0 261.122 2.946 40 30 CFEBRN CC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000100228525 185709004 /nfs/dbraw/zinc/70/90/04/185709004.db2.gz SXKGICHRSILUQU-WLRTZDKTSA-N 0 0 275.623 2.855 40 30 CFEBRN COc1ccc(Cl)cc1C=Nn1c(C)n[nH]c1=S ZINC000054868649 346579233 /nfs/dbraw/zinc/57/92/33/346579233.db2.gz RJCPVLMIPCFODQ-AWNIVKPZSA-N 0 0 282.756 2.793 40 30 CFEBRN CCCCCCCC(=O)NN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000100980662 185731868 /nfs/dbraw/zinc/73/18/68/185731868.db2.gz STWNBRBUMQKVSW-CHWSQXEVSA-N 0 0 294.395 2.553 40 30 CFEBRN COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1O ZINC000107566094 347736172 /nfs/dbraw/zinc/73/61/72/347736172.db2.gz LBDDZMQOQJFPBE-UHFFFAOYSA-N 0 0 295.342 2.795 40 30 CFEBRN C[C@H]1CCC(=O)C(=CNCc2ccc3c(c2)OCO3)C1 ZINC000110256450 347748049 /nfs/dbraw/zinc/74/80/49/347748049.db2.gz CVMZTXWCKJIORU-GJSJWPQCSA-N 0 0 273.332 2.778 40 30 CFEBRN CC1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 ZINC000256046824 348305096 /nfs/dbraw/zinc/30/50/96/348305096.db2.gz IHSKWGQQZIDPNR-UHFFFAOYSA-N 0 0 285.326 2.514 40 30 CFEBRN N#Cc1c(N)sc2c1CN(Cc1ccccc1)CC2 ZINC000259357927 348309092 /nfs/dbraw/zinc/30/90/92/348309092.db2.gz DBPFOXPFZIXNKG-UHFFFAOYSA-N 0 0 269.373 2.760 40 30 CFEBRN CC(C)(C)OC(=O)N1CC(N[C@@H](C#N)c2cccs2)C1 ZINC000409440232 348602349 /nfs/dbraw/zinc/60/23/49/348602349.db2.gz KCJJMVRAGRHKGP-NSHDSACASA-N 0 0 293.392 2.522 40 30 CFEBRN COC(=O)c1ccc(/N=C/c2cccn2C)c(C)c1 ZINC000409096899 539816134 /nfs/dbraw/zinc/81/61/34/539816134.db2.gz LJJAPYAXZUBVJH-MHWRWJLKSA-N 0 0 256.305 2.871 40 30 CFEBRN N#Cc1sc(=N)n(-c2ccc3ccccc3c2)c1N ZINC000005338720 283259745 /nfs/dbraw/zinc/25/97/45/283259745.db2.gz BKWQNTRAUGXGKB-UHFFFAOYSA-N 0 0 266.329 2.625 40 30 CFEBRN CCC[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N ZINC000004546031 283989055 /nfs/dbraw/zinc/98/90/55/283989055.db2.gz QSYAOBUMIKSMLP-UAXWRAGISA-N 0 0 298.346 2.623 40 30 CFEBRN COC(C)(C)CCOc1c(N)cc(C#N)n1CC(C)C ZINC000225877984 189766759 /nfs/dbraw/zinc/76/67/59/189766759.db2.gz CSOQVPDPBMPWKB-UHFFFAOYSA-N 0 0 279.384 2.792 40 30 CFEBRN CCOCCOc1c(N)cc(C#N)n1Cc1ccc(C)cc1 ZINC000225876594 189766821 /nfs/dbraw/zinc/76/68/21/189766821.db2.gz WYEQNWLALJRNAI-UHFFFAOYSA-N 0 0 299.374 2.714 40 30 CFEBRN CC(C)Cn1nc(OCc2ccccc2)c(C#N)c1N ZINC000225834569 189765444 /nfs/dbraw/zinc/76/54/44/189765444.db2.gz XGPIEPDAEKQRAE-UHFFFAOYSA-N 0 0 270.336 2.572 40 30 CFEBRN NC(=S)N/N=C/c1csc2ccc(Cl)cc12 ZINC000000330007 371587782 /nfs/dbraw/zinc/58/77/82/371587782.db2.gz ODWTYYZNJGFTAP-YIXHJXPBSA-N 0 0 269.782 2.722 40 30 CFEBRN C=CCn1c2ccc(C)cc2c2nnc(=S)[nH]c21 ZINC000000406823 371607166 /nfs/dbraw/zinc/60/71/66/371607166.db2.gz TUVOMVISUNOJRE-UHFFFAOYSA-N 0 0 256.334 2.763 40 30 CFEBRN S=C1N=NC(C2CCCCC2)N1N=Cc1cccnc1 ZINC000001287995 371665381 /nfs/dbraw/zinc/66/53/81/371665381.db2.gz FGNNKLDGGAAOMW-YBEGLDIGSA-N 0 0 287.392 2.892 40 30 CFEBRN C=C(Br)CN(CC(=C)Br)C(C)=O ZINC000001639307 371689830 /nfs/dbraw/zinc/68/98/30/371689830.db2.gz UZDNUEKCNWQHGO-UHFFFAOYSA-N 0 0 296.990 2.652 40 30 CFEBRN COc1ccccc1[C@@H]1CCCC[C@@H]1OS(C)(=O)=O ZINC000001706503 371700159 /nfs/dbraw/zinc/70/01/59/371700159.db2.gz CDHJSKARSRJTES-JSGCOSHPSA-N 0 0 284.377 2.698 40 30 CFEBRN CS(=O)(=O)O[C@@H]1CCCC[C@H]1c1ccccc1 ZINC000001706517 371700298 /nfs/dbraw/zinc/70/02/98/371700298.db2.gz QDTSLCFOVSACBX-QWHCGFSZSA-N 0 0 254.351 2.689 40 30 CFEBRN O=[N+]([O-])c1cccc(/C=N/N=C/c2ccccc2O)c1 ZINC000001709490 371700746 /nfs/dbraw/zinc/70/07/46/371700746.db2.gz DYEDOYDKMXCULY-KAVGSWPWSA-N 0 0 269.260 2.753 40 30 CFEBRN COc1ccc(C(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc1 ZINC000003075798 371770803 /nfs/dbraw/zinc/77/08/03/371770803.db2.gz PATZPVAWFRRVGT-VKAVYKQESA-N 0 0 285.299 2.683 40 30 CFEBRN C[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C#N)C1 ZINC000003300117 371789485 /nfs/dbraw/zinc/78/94/85/371789485.db2.gz BEXLGWCKMIQXOC-LBPRGKRZSA-N 0 0 291.358 2.997 40 30 CFEBRN CS[C@H](C)CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004692178 371874101 /nfs/dbraw/zinc/87/41/01/371874101.db2.gz MDTLCKSUWLYASZ-PKTIUJEHSA-N 0 0 284.297 2.652 40 30 CFEBRN N#Cc1cc(N=NCc2ccccc2)c([N+](=O)[O-])cc1C#N ZINC000004932018 371875464 /nfs/dbraw/zinc/87/54/64/371875464.db2.gz UVHSATMTYYLZAX-VCHYOVAHSA-N 0 0 291.270 2.784 40 30 CFEBRN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\c1ccc(F)cc1 ZINC000005569344 371882880 /nfs/dbraw/zinc/88/28/80/371882880.db2.gz BCUAEXSQLRASCF-UHFFFAOYSA-N 0 0 285.234 2.807 40 30 CFEBRN O=[N+]([O-])c1ccc(N=NC2Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000013407477 372026175 /nfs/dbraw/zinc/02/61/75/372026175.db2.gz PXGLBEHXEGXBEJ-DTQAZKPQSA-N 0 0 298.258 2.875 40 30 CFEBRN CCOC1(NC(=O)c2cccc(C)c2)C(C)=CC(=O)C=C1C ZINC000016779553 372119641 /nfs/dbraw/zinc/11/96/41/372119641.db2.gz UMGXOEHTOUBOIH-UHFFFAOYSA-N 0 0 299.370 2.933 40 30 CFEBRN C/C(=N/N=C1/N=C(c2ccccc2)CS1)c1nonc1C ZINC000016265798 372102484 /nfs/dbraw/zinc/10/24/84/372102484.db2.gz GGWNIFAWPKBLTJ-YNEQSQDESA-N 0 0 299.359 2.694 40 30 CFEBRN O=C1CSC(=S)N1/N=C\c1ccc(Cl)s1 ZINC000016922685 372121414 /nfs/dbraw/zinc/12/14/14/372121414.db2.gz QUKKUCBDZCSTAS-KMKOMSMNSA-N 0 0 276.795 2.596 40 30 CFEBRN O=S(=O)(Cc1ccccc1)[C@H]1CCC=CCC/C1=N\O ZINC000018144917 372141080 /nfs/dbraw/zinc/14/10/80/372141080.db2.gz HOSDPKTXOHXLRY-VBGNCMASSA-N 0 0 293.388 2.930 40 30 CFEBRN Cc1cc(Br)cc(C)c1NC(=O)CC#N ZINC000020033066 372221470 /nfs/dbraw/zinc/22/14/70/372221470.db2.gz YLUIVQPZSYQGQF-UHFFFAOYSA-N 0 0 267.126 2.918 40 30 CFEBRN N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1 ZINC000020637348 372238851 /nfs/dbraw/zinc/23/88/51/372238851.db2.gz BNBOVZDOQNBGRD-DOMZBBRYSA-N 0 0 288.310 2.718 40 30 CFEBRN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccs1 ZINC000020638111 372240276 /nfs/dbraw/zinc/24/02/76/372240276.db2.gz PHHDETKFLNKIQW-TVQRCGJNSA-N 0 0 294.339 2.779 40 30 CFEBRN COc1ccc(OC)c(/C=N/OCc2cc(C)no2)c1 ZINC000031078704 372404127 /nfs/dbraw/zinc/40/41/27/372404127.db2.gz OZRMBAFYUGTWHJ-OVCLIPMQSA-N 0 0 276.292 2.551 40 30 CFEBRN Cc1ccc(NCC(=O)Nc2ccccc2C#N)cc1 ZINC000032113917 372429497 /nfs/dbraw/zinc/42/94/97/372429497.db2.gz AGGKMPPTZSJDLG-UHFFFAOYSA-N 0 0 265.316 2.917 40 30 CFEBRN Cc1ccnc(-n2nc(-c3ccc(F)cc3)c(C#N)c2N)c1 ZINC000039955121 372780042 /nfs/dbraw/zinc/78/00/42/372780042.db2.gz ZKTFZQITOYHKMM-UHFFFAOYSA-N 0 0 293.305 2.836 40 30 CFEBRN Cc1cc(/C(N)=N/O)cc(C)c1OCc1ccccc1 ZINC000083843321 374757076 /nfs/dbraw/zinc/75/70/76/374757076.db2.gz GFKXIZCISGHIRG-UHFFFAOYSA-N 0 0 270.332 2.977 40 30 CFEBRN Fc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)c(F)c1 ZINC000095096117 375413993 /nfs/dbraw/zinc/41/39/93/375413993.db2.gz GNNXGDCSNDXBDS-XVKPBYJWSA-N 0 0 268.181 2.984 40 30 CFEBRN Cc1ccc(C(=O)/C(=N/N)c2ccc(C)cc2)cc1 ZINC000100818895 375629679 /nfs/dbraw/zinc/62/96/79/375629679.db2.gz VHYVIHRQIHHMFV-OBGWFSINSA-N 0 0 252.317 2.849 40 30 CFEBRN Cc1ncc(C/N=C\c2ccc(Cl)cc2)c(N)n1 ZINC000100136772 375613996 /nfs/dbraw/zinc/61/39/96/375613996.db2.gz JNVZAWDDMSGDQY-SOFYXZRVSA-N 0 0 260.728 2.640 40 30 in-vitro CFEBRN C#CCn1cnc(-c2ccc(Br)cc2)c1N ZINC000100761284 375628294 /nfs/dbraw/zinc/62/82/94/375628294.db2.gz NZVUOPVNZIBWOP-UHFFFAOYSA-N 0 0 276.137 2.528 40 30 CFEBRN C/N=C1/S/C(=C/c2ccc(C)s2)C(=O)N1C ZINC000101632766 375647663 /nfs/dbraw/zinc/64/76/63/375647663.db2.gz DDEGVIDZQOCUDP-SQXBUMSNSA-N 0 0 252.364 2.588 40 30 CFEBRN CCOc1ccc(Cl)cc1C(=O)C=C(O)C(=O)OC ZINC000100965602 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C=CCSc1nnc2c3cc(F)ccc3[nH]c2n1 ZINC000004130155 371835676 /nfs/dbraw/zinc/83/56/76/371835676.db2.gz ISNBADHZDJJHAJ-UHFFFAOYSA-N 0 0 260.297 2.923 40 30 CFEBRN COc1cc(CN=Nc2nc(C)cs2)cc(OC)c1O ZINC000003958993 371826009 /nfs/dbraw/zinc/82/60/09/371826009.db2.gz DPOWMDDAKYTSQB-MKMNVTDBSA-N 0 0 293.348 2.620 40 30 CFEBRN CN1c2ccccc2C(C)(C)C1C=CN=NC(N)=S ZINC000005422820 371882293 /nfs/dbraw/zinc/88/22/93/371882293.db2.gz OUCGHHBRDRHMIP-IGXSASHASA-N 0 0 274.393 2.528 40 30 CFEBRN O=C1c2ccccc2O[C@H](c2ccccc2)/C1=N\O ZINC000008615994 371897690 /nfs/dbraw/zinc/89/76/90/371897690.db2.gz UPAMVIOAWHMBTC-NWCRWOLESA-N 0 0 253.257 2.833 40 30 CFEBRN Cc1ccc(/N=C(/N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000013136753 372017467 /nfs/dbraw/zinc/01/74/67/372017467.db2.gz DWDOYMRXINJFMV-PFONDFGASA-N 0 0 296.355 2.860 40 30 CFEBRN C[C@H]1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC[C@@H](C)CC[C@@H]12 ZINC000013423813 372025823 /nfs/dbraw/zinc/02/58/23/372025823.db2.gz IPZPPUJQQJARAE-CDWXYHGHSA-N 0 0 252.354 2.922 40 30 biogenic,in-vitro CFEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1 ZINC000014137572 372060931 /nfs/dbraw/zinc/06/09/31/372060931.db2.gz VEMPEJSTHONVEG-IDUWFGFVSA-N 0 0 297.274 2.637 40 30 CFEBRN N#Cc1ccc(SC2=NCCS2)c([N+](=O)[O-])c1 ZINC000016384389 372105234 /nfs/dbraw/zinc/10/52/34/372105234.db2.gz XZYOGGNIHAPGAH-UHFFFAOYSA-N 0 0 265.319 2.661 40 30 CFEBRN COc1ccccc1/C=N/N=C\c1ccccc1O ZINC000016919659 372120901 /nfs/dbraw/zinc/12/09/01/372120901.db2.gz RWTYDYAMJSXTOG-VRNBXGKJSA-N 0 0 254.289 2.854 40 30 CFEBRN C=CCOc1c(Br)cc(CO)cc1OC ZINC000017007126 372124427 /nfs/dbraw/zinc/12/44/27/372124427.db2.gz OSVRTPAGTBFROM-UHFFFAOYSA-N 0 0 273.126 2.515 40 30 CFEBRN C(=N\N1CCN(Cc2ccccc2)CC1)\c1cccs1 ZINC000019771789 372184461 /nfs/dbraw/zinc/18/44/61/372184461.db2.gz YVWDYPMRNJTENU-LGMDPLHJSA-N 0 0 285.416 2.900 40 30 CFEBRN O/N=C(/CN1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000031667135 372414289 /nfs/dbraw/zinc/41/42/89/372414289.db2.gz PYPLNBLUNLPOGT-HNENSFHCSA-N 0 0 295.386 2.687 40 30 CFEBRN 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393625073 /nfs/dbraw/zinc/62/50/73/393625073.db2.gz ARVORALBDQKWBA-UHFFFAOYSA-N 0 0 285.322 2.930 40 30 CFEBRN O/N=C/c1ccc(N2CCCc3ccccc32)nc1 ZINC000072225780 393647250 /nfs/dbraw/zinc/64/72/50/393647250.db2.gz PYRUHHYJKHLBLB-GZTJUZNOSA-N 0 0 253.305 2.974 40 30 CFEBRN Cc1ccc(C)c(N=Cc2n[nH]nc2[Si](C)(C)C)c1 ZINC000221821492 393762635 /nfs/dbraw/zinc/76/26/35/393762635.db2.gz LZGSYQUMKOPNFH-OQLLNIDSSA-N 0 0 272.428 2.717 40 30 CFEBRN C/C(=N/N1CCOCC1)c1ccc2ccccc2c1O ZINC000102956181 393853856 /nfs/dbraw/zinc/85/38/56/393853856.db2.gz OMKXVGBWNGNUCA-ATVHPVEESA-N 0 0 270.332 2.602 40 30 CFEBRN Cc1ccc(C=NNC(=N)NN=Cc2ccc(C)cc2)cc1 ZINC000104392330 393860399 /nfs/dbraw/zinc/86/03/99/393860399.db2.gz GNXRPYNGMHPGPB-UHWBUFEVSA-N 0 0 293.374 2.785 40 30 CFEBRN C[C@@H]1CCCN(c2nc3ccccc3nc2C(C#N)C#N)C1 ZINC000003300119 134643091 /nfs/dbraw/zinc/64/30/91/134643091.db2.gz BEXLGWCKMIQXOC-GFCCVEGCSA-N 0 0 291.358 2.997 40 30 CFEBRN CCOC1=C/C(=C\C=C2C=CN(C)C=C2)C=CC1=O ZINC000334139379 286009580 /nfs/dbraw/zinc/00/95/80/286009580.db2.gz HDYYSPVTHDNBQP-RZNTYIFUSA-N 0 0 255.317 2.871 40 30 CFEBRN CS(=O)(=O)O[C@H]1CCCSc2ccccc21 ZINC000001706523 286623720 /nfs/dbraw/zinc/62/37/20/286623720.db2.gz JLGSQTMMJRCNDH-JTQLQIEISA-N 0 0 258.364 2.590 40 30 CFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2C)cc1 ZINC000001715934 169749114 /nfs/dbraw/zinc/74/91/14/169749114.db2.gz WBNXGRRFYWWFBO-LFIBNONCSA-N 0 0 288.372 2.616 40 30 CFEBRN C=CCN1C(=O)CS/C1=N\N=C(/C)c1ccccc1 ZINC000004738106 170008246 /nfs/dbraw/zinc/00/82/46/170008246.db2.gz URVZKTHOEIMRKY-RBYPTUOBSA-N 0 0 273.361 2.528 40 30 CFEBRN CC(=O)Nc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004855212 170031102 /nfs/dbraw/zinc/03/11/02/170031102.db2.gz DGCXHDZVUGUULY-MHWRWJLKSA-N 0 0 298.302 2.999 40 30 CFEBRN CC(C)c1ccc(C[C@H](C)/C=N\NC(N)=S)cc1 ZINC000005104080 170066204 /nfs/dbraw/zinc/06/62/04/170066204.db2.gz WYDNEFWZWQTTCX-RCEBRVLHSA-N 0 0 263.410 2.808 40 30 CFEBRN CC(N=Nc1nc(N)cc(Cl)n1)c1ccccc1 ZINC000005289640 170083780 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