smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc2c(cc1OCC)[C@@H](CC#N)[NH2+]CC2 ZINC000019418805 170791715 /nfs/dbraw/zinc/79/17/15/170791715.db2.gz SMZBYPCVZWQVMG-CYBMUJFWSA-N 1 2 260.337 2.584 40 30 CFEBLO Cn1c(=O)cc([NH2+]Nc2ccccc2)c2ccccc21 ZINC000255189872 328119251 /nfs/dbraw/zinc/11/92/51/328119251.db2.gz SQRQDZCPPOISLT-NBVRZTHBSA-N 1 2 265.316 2.869 40 30 CFEBLO CC(C)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000329040778 202164130 /nfs/dbraw/zinc/16/41/30/202164130.db2.gz SFJKEZVLHTXKNG-UHFFFAOYSA-N 1 2 293.374 2.633 40 30 CFEBLO Cc1ccc(/[NH+]=C(\N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000101751885 375653773 /nfs/dbraw/zinc/65/37/73/375653773.db2.gz DWDOYMRXINJFMV-CCEZHUSRSA-N 1 2 296.355 2.860 40 30 CFEBLO Cc1cc(C)cc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])c1 ZINC000225242713 382813626 /nfs/dbraw/zinc/81/36/26/382813626.db2.gz BQFBXITYTDKVBC-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO CCN(CC)c1ccc(C=[NH+]N2C(=S)N=NC2C)cc1 ZINC000005547790 170111701 /nfs/dbraw/zinc/11/17/01/170111701.db2.gz QCVFPPNVIMWQII-XNTDXEJSSA-N 1 2 289.408 2.604 40 30 CFEBLO CCOc1cc2c(cc1OCC)[C@H](CC#N)[NH2+]CC2 ZINC000019418803 170791620 /nfs/dbraw/zinc/79/16/20/170791620.db2.gz SMZBYPCVZWQVMG-ZDUSSCGKSA-N 1 2 260.337 2.584 40 30 CFEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccccn1)C2 ZINC000096059284 375468065 /nfs/dbraw/zinc/46/80/65/375468065.db2.gz JEJKLQVUPRNDNL-UHFFFAOYSA-N 1 2 295.386 2.738 40 30 CFEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccccn1)C2 ZINC000096059284 375468070 /nfs/dbraw/zinc/46/80/70/375468070.db2.gz JEJKLQVUPRNDNL-UHFFFAOYSA-N 1 2 295.386 2.738 40 30 CFEBLO Cc1ccc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1C ZINC000225242663 382813587 /nfs/dbraw/zinc/81/35/87/382813587.db2.gz SSPYQOFLMNULLS-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO C=CCOC1C[C@@H]2COC[C@H](C1)[N@@H+]2Cc1cccc(F)c1 ZINC000096252505 393818744 /nfs/dbraw/zinc/81/87/44/393818744.db2.gz MJZMDGHWDJIBDL-SJPCQFCGSA-N 1 2 291.366 2.760 40 30 CFEBLO C=CCOC1C[C@@H]2COC[C@H](C1)[N@H+]2Cc1cccc(F)c1 ZINC000096252505 393818746 /nfs/dbraw/zinc/81/87/46/393818746.db2.gz MJZMDGHWDJIBDL-SJPCQFCGSA-N 1 2 291.366 2.760 40 30 CFEBLO N/N=C(C(=[NH+]\N)\c1ccccc1)/c1cccc2ccccc21 ZINC000100368608 375621059 /nfs/dbraw/zinc/62/10/59/375621059.db2.gz OAICTEQGENJXQD-CAFBOWOJSA-N 1 2 288.354 2.866 40 30 CFEBLO N/N=C(C(=[NH+]\N)/c1cccc2ccccc21)\c1ccccc1 ZINC000100368608 375621063 /nfs/dbraw/zinc/62/10/63/375621063.db2.gz OAICTEQGENJXQD-CAFBOWOJSA-N 1 2 288.354 2.866 40 30 CFEBLO O=C1OC(c2ccccc2)N=C1C=NCCCn1cc[nH+]c1 ZINC000100457969 375622523 /nfs/dbraw/zinc/62/25/23/375622523.db2.gz QVNAOUMTYABSEM-GZTJUZNOSA-N 1 2 296.330 2.753 40 30 CFEBLO Oc1ccc(/C=N/CC/[NH+]=C\c2ccc(O)cc2)cc1 ZINC000104033307 375765286 /nfs/dbraw/zinc/76/52/86/375765286.db2.gz NCCUCIVXVPMMDU-MJZABRMRSA-N 1 2 268.316 2.636 40 30 CFEBLO Oc1ccc(/C=[NH+]/CC/N=C\c2ccc(O)cc2)cc1 ZINC000104033307 375765292 /nfs/dbraw/zinc/76/52/92/375765292.db2.gz NCCUCIVXVPMMDU-MJZABRMRSA-N 1 2 268.316 2.636 40 30 CFEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccc(F)cc1 ZINC000225864308 382823093 /nfs/dbraw/zinc/82/30/93/382823093.db2.gz KQPNJWULRWAGPH-UHFFFAOYSA-N 1 2 286.354 2.976 40 30 CFEBLO C=CCOCc1ncn2c1C[N@H+](Cc1ccoc1)CCC2 ZINC000096058990 185078842 /nfs/dbraw/zinc/07/88/42/185078842.db2.gz UGVFIMMMAAFXFA-UHFFFAOYSA-N 1 2 287.363 2.585 40 30 CFEBLO C=CCOCc1ncn2c1C[N@@H+](Cc1ccoc1)CCC2 ZINC000096058990 185078843 /nfs/dbraw/zinc/07/88/43/185078843.db2.gz UGVFIMMMAAFXFA-UHFFFAOYSA-N 1 2 287.363 2.585 40 30 CFEBLO CCn1c2ccccc2[nH+]c1CCCOCCC#N ZINC000004426977 371854645 /nfs/dbraw/zinc/85/46/45/371854645.db2.gz VQSZUELYKZTXSB-UHFFFAOYSA-N 1 2 257.337 2.919 40 30 CFEBLO [NH2+]=C(Nc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225236153 382813572 /nfs/dbraw/zinc/81/35/72/382813572.db2.gz GBWMLDPCNSUMCA-UHFFFAOYSA-N 1 2 291.698 2.702 40 30 CFEBLO Cc1cc(N2CCc3ccccc3C2)[nH+]cc1/C=N/O ZINC000072223879 393647682 /nfs/dbraw/zinc/64/76/82/393647682.db2.gz VXJRGAIDLNNJJD-VCHYOVAHSA-N 1 2 267.332 2.761 40 30 CFEBLO Oc1ccc(O)c([S+]2C[C@H]3CCCC[C@@H]3C2)c1 ZINC000004696899 304845414 /nfs/dbraw/zinc/84/54/14/304845414.db2.gz JIFZVEPPPITASM-GHMZBOCLSA-O 1 2 251.371 2.895 40 30 CFEBLO CC(C)c1ccc(C[n+]2ccccc2/C=N\O)cc1 ZINC000017129419 278038220 /nfs/dbraw/zinc/03/82/20/278038220.db2.gz QTFQHLNTEJPIFZ-UHFFFAOYSA-O 1 2 255.341 2.954 40 30 CFEBLO CO[C@@H]1CS/C(=[NH+]\c2ccc(C)cc2C)N1C ZINC000255188694 348302856 /nfs/dbraw/zinc/30/28/56/348302856.db2.gz KXAFQCCQWGHQDL-HUTFPVNGSA-N 1 2 250.367 2.942 40 30 CFEBLO Cc1nc(N)c(C/N=C/c2ccc(Cl)cc2)c[nH+]1 ZINC000022910179 372247424 /nfs/dbraw/zinc/24/74/24/372247424.db2.gz JNVZAWDDMSGDQY-OMCISZLKSA-N 1 2 260.728 2.640 40 30 in-vitro CFEBLO Cc1cc(N(C)Cc2ccccc2)[nH+]cc1/C=N/O ZINC000072223385 393645872 /nfs/dbraw/zinc/64/58/72/393645872.db2.gz HJAGVRCDCGAMNV-LICLKQGHSA-N 1 2 255.321 2.835 40 30 CFEBLO CCOC1=C/C(=C/C=C2\C=CC=C[N@@H+]2C)C=CC1=O ZINC000334139393 286009594 /nfs/dbraw/zinc/00/95/94/286009594.db2.gz VKOPSUULTURNDZ-WWCAHYSFSA-N 1 2 255.317 2.871 40 30 CFEBLO CCOC1=C/C(=C/C=C2\C=CC=C[N@H+]2C)C=CC1=O ZINC000334139393 286009595 /nfs/dbraw/zinc/00/95/95/286009595.db2.gz VKOPSUULTURNDZ-WWCAHYSFSA-N 1 2 255.317 2.871 40 30 CFEBLO C=CCOCc1ncn2c1C[N@H+](Cc1ccco1)CCC2 ZINC000096058988 185079488 /nfs/dbraw/zinc/07/94/88/185079488.db2.gz VBDIGIFZLNPCHE-UHFFFAOYSA-N 1 2 287.363 2.585 40 30 CFEBLO C=CCOCc1ncn2c1C[N@@H+](Cc1ccco1)CCC2 ZINC000096058988 185079489 /nfs/dbraw/zinc/07/94/89/185079489.db2.gz VBDIGIFZLNPCHE-UHFFFAOYSA-N 1 2 287.363 2.585 40 30 CFEBLO CC(C)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000328955949 202130447 /nfs/dbraw/zinc/13/04/47/202130447.db2.gz AEYQYCZPXBZBKJ-UHFFFAOYSA-N 1 2 293.374 2.633 40 30 CFEBLO Clc1ccc(C[N@@H+]2CC[C@H]3O[C@H]3C2)c(Cl)c1 ZINC000252486290 393935630 /nfs/dbraw/zinc/93/56/30/393935630.db2.gz HVFCKPNHQUHCDI-NEPJUHHUSA-N 1 2 258.148 2.967 40 30 CFEBLO Clc1ccc(C[N@H+]2CC[C@H]3O[C@H]3C2)c(Cl)c1 ZINC000252486290 393935632 /nfs/dbraw/zinc/93/56/32/393935632.db2.gz HVFCKPNHQUHCDI-NEPJUHHUSA-N 1 2 258.148 2.967 40 30 CFEBLO Fc1ccc(NC(=S)NCCCn2cc[nH+]c2)cc1 ZINC000007502186 170287462 /nfs/dbraw/zinc/28/74/62/170287462.db2.gz UIMWCUMOENEPBR-UHFFFAOYSA-N 1 2 278.356 2.810 40 30 CFEBLO NC(=S)N/[NH+]=C/c1ccccc1Nc1ccccc1 ZINC000000485041 371627711 /nfs/dbraw/zinc/62/77/11/371627711.db2.gz AOONCDNCCBNKAD-MHWRWJLKSA-N 1 2 270.361 2.597 40 30 CFEBLO N/N=C(C(=[NH+]/N)/c1ccccc1)\c1cccc2ccccc21 ZINC000013403230 372026567 /nfs/dbraw/zinc/02/65/67/372026567.db2.gz OAICTEQGENJXQD-KSTNYAOJSA-N 1 2 288.354 2.866 40 30 CFEBLO N/N=C(C(=[NH+]/N)/c1cccc2ccccc21)\c1ccccc1 ZINC000013403230 372026573 /nfs/dbraw/zinc/02/65/73/372026573.db2.gz OAICTEQGENJXQD-KSTNYAOJSA-N 1 2 288.354 2.866 40 30 CFEBLO Cc1cc(C)cc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)c1 ZINC000225236039 382813597 /nfs/dbraw/zinc/81/35/97/382813597.db2.gz ZHQUVPHAMNJAHQ-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO CC[NH2+]Nc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000005322280 276267899 /nfs/dbraw/zinc/26/78/99/276267899.db2.gz PZWRTHWYVBLORC-UHFFFAOYSA-N 1 2 265.320 2.604 40 30 CFEBLO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000031298302 372407443 /nfs/dbraw/zinc/40/74/43/372407443.db2.gz VMENWCGFKHUBAV-SXGWCWSVSA-N 1 2 285.307 2.502 40 30 CFEBLO C=CCN1CC[N@H+](Cc2nccs2)Cc2cccnc21 ZINC000096198877 375476760 /nfs/dbraw/zinc/47/67/60/375476760.db2.gz MCUYQKVTNOVGHT-UHFFFAOYSA-N 1 2 286.404 2.546 40 30 CFEBLO C=CCN1CC[N@@H+](Cc2nccs2)Cc2cccnc21 ZINC000096198877 375476763 /nfs/dbraw/zinc/47/67/63/375476763.db2.gz MCUYQKVTNOVGHT-UHFFFAOYSA-N 1 2 286.404 2.546 40 30 CFEBLO CCO[C@@H]1CSC2(C[NH+](Cc3ccccc3C#N)C2)C1 ZINC000253385584 383453681 /nfs/dbraw/zinc/45/36/81/383453681.db2.gz TXGQMOPJSIFRCE-HNNXBMFYSA-N 1 2 288.416 2.655 40 30 CFEBLO O/N=C(\C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000008627230 371897484 /nfs/dbraw/zinc/89/74/84/371897484.db2.gz PYPLNBLUNLPOGT-VHEBQXMUSA-N 1 2 295.386 2.687 40 30 CFEBLO Cc1ccc(C)c(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)c1 ZINC000225235930 382813527 /nfs/dbraw/zinc/81/35/27/382813527.db2.gz IQUXIKTYSCMPHY-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO COc1ccc(C(=O)C=CNc2cc[nH+]cc2)cc1 ZINC000032100077 171696669 /nfs/dbraw/zinc/69/66/69/171696669.db2.gz XNPSLCZDUYLFPO-DHZHZOJOSA-N 1 2 254.289 2.899 40 30 CFEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccccc1F ZINC000225864258 382822988 /nfs/dbraw/zinc/82/29/88/382822988.db2.gz YCECCLYVXYKDGO-UHFFFAOYSA-N 1 2 286.354 2.976 40 30 CFEBLO C=CCCCCCCCCC(=O)NCC[NH+]1CCOCC1 ZINC000031719722 327038936 /nfs/dbraw/zinc/03/89/36/327038936.db2.gz DYKZMLNOCOXCRV-UHFFFAOYSA-N 1 2 296.455 2.742 40 30 CFEBLO CCc1ccc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])cc1 ZINC000225243069 382813560 /nfs/dbraw/zinc/81/35/60/382813560.db2.gz ZLNDORFQGXYTLU-UHFFFAOYSA-N 1 2 285.307 2.611 40 30 CFEBLO CCOC1=C/C(=C/C=C2C=C[NH+](C)C=C2)C=CC1=O ZINC000334139378 286009583 /nfs/dbraw/zinc/00/95/83/286009583.db2.gz HDYYSPVTHDNBQP-LHHJGKSTSA-N 1 2 255.317 2.871 40 30 CFEBLO COC(=O)[C@H]1CCC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000005722903 170133206 /nfs/dbraw/zinc/13/32/06/170133206.db2.gz FDRVXGAZLWKMBV-SNVBAGLBSA-N 1 2 286.253 2.660 40 30 CFEBLO COc1ccc(/C=[NH+]/Cc2c(C)nn(C)c2C)cc1 ZINC000100251813 230391778 /nfs/dbraw/zinc/39/17/78/230391778.db2.gz PFQFOXSXYNSAPT-CXUHLZMHSA-N 1 2 257.337 2.665 40 30 CFEBLO CCCCCC/[NH+]=C/c1c(O)c(C)ncc1CO ZINC000017325046 372132354 /nfs/dbraw/zinc/13/23/54/372132354.db2.gz OGIVABLAEYJRAV-OQLLNIDSSA-N 1 2 250.342 2.587 40 30 CFEBLO C=CCOCc1cncc2c1CC[N@H+](Cc1ccoc1)C2 ZINC000096086781 185094340 /nfs/dbraw/zinc/09/43/40/185094340.db2.gz LVWXAWUPFLWPMM-UHFFFAOYSA-N 1 2 284.359 2.936 40 30 CFEBLO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccoc1)C2 ZINC000096086781 185094342 /nfs/dbraw/zinc/09/43/42/185094342.db2.gz LVWXAWUPFLWPMM-UHFFFAOYSA-N 1 2 284.359 2.936 40 30 CFEBLO C=CC[N@@H+](Cc1ccc(C)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575423169 540279241 /nfs/dbraw/zinc/27/92/41/540279241.db2.gz YPSLLIKUVCMDTB-MRXNPFEDSA-N 1 2 293.432 2.560 40 30 CFEBLO C=CC[N@H+](Cc1ccc(C)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575423169 540279243 /nfs/dbraw/zinc/27/92/43/540279243.db2.gz YPSLLIKUVCMDTB-MRXNPFEDSA-N 1 2 293.432 2.560 40 30 CFEBLO COc1ccc(/C=N/NC(=[NH2+])c2ccccc2)cc1 ZINC000059465389 373682164 /nfs/dbraw/zinc/68/21/64/373682164.db2.gz ZXLWEPMAKVLCLV-GZTJUZNOSA-N 1 2 253.305 2.644 40 30 CFEBLO Cc1ccc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1C ZINC000225235991 382813383 /nfs/dbraw/zinc/81/33/83/382813383.db2.gz GQKOJQJYVURGHN-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO C=CCN1Cc2[nH+]ccn2C[C@@H]1c1ccc(OC)cc1 ZINC000257328360 383494971 /nfs/dbraw/zinc/49/49/71/383494971.db2.gz XFHAMMWSIKPNKJ-OAHLLOKOSA-N 1 2 269.348 2.635 40 30 CFEBLO Cc1[nH+]c(N(C)Cc2ccccc2)ccc1/C=N/O ZINC000072224427 393647648 /nfs/dbraw/zinc/64/76/48/393647648.db2.gz IKBCOJLANNIYEH-MHWRWJLKSA-N 1 2 255.321 2.835 40 30 CFEBLO Fc1ccc2[nH+]c(CCC#Cc3ccccn3)cn2c1 ZINC000072266314 176352105 /nfs/dbraw/zinc/35/21/05/176352105.db2.gz LZXMUJCJAWVHPZ-UHFFFAOYSA-N 1 2 265.291 2.853 40 30 in-man CFEBLO N/N=C(C(=[NH+]/N)/c1ccccc1)\c1ccc2ccccc2c1 ZINC000100368619 375621012 /nfs/dbraw/zinc/62/10/12/375621012.db2.gz WEWAHUJYCVJJNG-KSTNYAOJSA-N 1 2 288.354 2.866 40 30 CFEBLO N/N=C(C(=[NH+]/N)/c1ccc2ccccc2c1)\c1ccccc1 ZINC000100368619 375621019 /nfs/dbraw/zinc/62/10/19/375621019.db2.gz WEWAHUJYCVJJNG-KSTNYAOJSA-N 1 2 288.354 2.866 40 30 CFEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1cccc(F)c1 ZINC000225864284 382823001 /nfs/dbraw/zinc/82/30/01/382823001.db2.gz FLWYOKJBXBEMCG-UHFFFAOYSA-N 1 2 286.354 2.976 40 30 CFEBLO Oc1ccc(O)c([S@@+]2C[C@@H]3CCCC[C@@H]3C2)c1 ZINC000245231720 382996777 /nfs/dbraw/zinc/99/67/77/382996777.db2.gz JIFZVEPPPITASM-FTJFQDGESA-O 1 2 251.371 2.895 40 30 CFEBLO CCc1ccc(C(=O)C=CNc2cc[nH+]cc2)cc1 ZINC000409102760 261137403 /nfs/dbraw/zinc/13/74/03/261137403.db2.gz UAEMNKZIIPHADT-FMIVXFBMSA-N 1 2 252.317 2.874 40 30 CFEBLO C=CCN1CCN(C(=O)c2cccs2)Cc2ccc[nH+]c21 ZINC000096060961 185083282 /nfs/dbraw/zinc/08/32/82/185083282.db2.gz AIFCQIOHLBMPFZ-UHFFFAOYSA-N 1 2 299.399 2.792 40 30 CFEBLO Cc1ccc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)c(C)c1 ZINC000225235882 382813602 /nfs/dbraw/zinc/81/36/02/382813602.db2.gz NMEXZCHARXAQIZ-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO Cc1ccc(C)c(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])c1 ZINC000225242603 382813607 /nfs/dbraw/zinc/81/36/07/382813607.db2.gz PPDLIVDZTIUNFY-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO Cc1[nH+]c(N2CCc3ccccc3C2)ccc1/C=N/O ZINC000072224921 393647751 /nfs/dbraw/zinc/64/77/51/393647751.db2.gz SHHPLMXCJCJMAD-LICLKQGHSA-N 1 2 267.332 2.761 40 30 CFEBLO CN(C)c1ccc(C=[NH+][N-]c2[nH]c3ccccc3[nH+]2)o1 ZINC000408724437 260029289 /nfs/dbraw/zinc/02/92/89/260029289.db2.gz KJWQBSHYYMXOAY-OQLLNIDSSA-N 1 2 269.308 2.668 40 30 CFEBLO CN1CCS/C1=[NH+]/c1ccc(OC(F)F)cc1 ZINC000012634242 283037650 /nfs/dbraw/zinc/03/76/50/283037650.db2.gz BQNOQIZKEFYKCR-SDNWHVSQSA-N 1 2 258.293 2.954 40 30 CFEBLO COC(=O)C=C(C)[NH2+]Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000016136654 372099992 /nfs/dbraw/zinc/09/99/92/372099992.db2.gz CMQBXRGZHSFBIT-QPEQYQDCSA-N 1 2 285.687 2.599 40 30 CFEBLO CN1CCS/C1=[NH+]\c1ccc(OC(F)F)cc1 ZINC000102958675 375705506 /nfs/dbraw/zinc/70/55/06/375705506.db2.gz BQNOQIZKEFYKCR-KAMYIIQDSA-N 1 2 258.293 2.954 40 30 CFEBLO Oc1ccc(/C=N\CC/[NH+]=C\c2ccc(O)cc2)cc1 ZINC000104033299 375765344 /nfs/dbraw/zinc/76/53/44/375765344.db2.gz NCCUCIVXVPMMDU-WHYMJUELSA-N 1 2 268.316 2.636 40 30 CFEBLO C=CC[N@@H+](Cc1ccc(C)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575423162 540279049 /nfs/dbraw/zinc/27/90/49/540279049.db2.gz YPSLLIKUVCMDTB-INIZCTEOSA-N 1 2 293.432 2.560 40 30 CFEBLO C=CC[N@H+](Cc1ccc(C)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575423162 540279053 /nfs/dbraw/zinc/27/90/53/540279053.db2.gz YPSLLIKUVCMDTB-INIZCTEOSA-N 1 2 293.432 2.560 40 30 CFEBLO C=CCN1Cc2[nH+]ccn2C[C@H]1c1ccc(OC)cc1 ZINC000257328359 393944987 /nfs/dbraw/zinc/94/49/87/393944987.db2.gz XFHAMMWSIKPNKJ-HNNXBMFYSA-N 1 2 269.348 2.635 40 30 CFEBLO C=C(C)C[NH+]1CCN(C(=O)c2cc(C3CC3)oc2C)CC1 ZINC000072398260 264266917 /nfs/dbraw/zinc/26/69/17/264266917.db2.gz FCESEHUOHRWNEB-UHFFFAOYSA-N 1 2 288.391 2.799 40 30 CFEBLO Cc1cc[nH+]c(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000001707097 371700469 /nfs/dbraw/zinc/70/04/69/371700469.db2.gz LHBKHCZOXQDIGS-UHFFFAOYSA-N 1 2 264.284 2.608 40 30 CFEBLO Oc1ccc(/C=N/CC/[NH+]=C/c2ccc(O)cc2)cc1 ZINC000018007159 372137825 /nfs/dbraw/zinc/13/78/25/372137825.db2.gz NCCUCIVXVPMMDU-JYFOCSDGSA-N 1 2 268.316 2.636 40 30 CFEBLO Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1Oc1ccccc1 ZINC000225878745 382823274 /nfs/dbraw/zinc/82/32/74/382823274.db2.gz AELHEEWDUQAEGZ-UHFFFAOYSA-N 1 2 293.330 2.516 40 30 CFEBLO C=CCO[C@H]1C[C@@H]2C[N@H+](Cc3ccc(C)s3)CCN2C1 ZINC000248131911 131110687 /nfs/dbraw/zinc/11/06/87/131110687.db2.gz YYIHLJGEJILJHH-CABCVRRESA-N 1 2 292.448 2.518 40 30 CFEBLO C=CCO[C@H]1C[C@@H]2C[N@@H+](Cc3ccc(C)s3)CCN2C1 ZINC000248131911 131110689 /nfs/dbraw/zinc/11/06/89/131110689.db2.gz YYIHLJGEJILJHH-CABCVRRESA-N 1 2 292.448 2.518 40 30 CFEBLO COCc1cncc2c1CC[N@H+](Cc1cccc(C#N)c1)C2 ZINC000096189275 375474821 /nfs/dbraw/zinc/47/48/21/375474821.db2.gz CXKZRCOXYKIEQE-UHFFFAOYSA-N 1 2 293.370 2.658 40 30 CFEBLO COCc1cncc2c1CC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000096189275 375474828 /nfs/dbraw/zinc/47/48/28/375474828.db2.gz CXKZRCOXYKIEQE-UHFFFAOYSA-N 1 2 293.370 2.658 40 30 CFEBLO C(=[NH+]Nc1ccccc1)c1ccc(N2CCOCC2)o1 ZINC000409011274 380952709 /nfs/dbraw/zinc/95/27/09/380952709.db2.gz GUSMVDLAPKMKKX-FOWTUZBSSA-N 1 2 271.320 2.562 40 30 CFEBLO Clc1cccc(C[N@@H+]2CC[C@H]3O[C@H]3C2)c1Cl ZINC000242473356 382985638 /nfs/dbraw/zinc/98/56/38/382985638.db2.gz FHGQDWRRFRRGBN-MNOVXSKESA-N 1 2 258.148 2.967 40 30 CFEBLO Clc1cccc(C[N@H+]2CC[C@H]3O[C@H]3C2)c1Cl ZINC000242473356 382985641 /nfs/dbraw/zinc/98/56/41/382985641.db2.gz FHGQDWRRFRRGBN-MNOVXSKESA-N 1 2 258.148 2.967 40 30 CFEBLO C[C@H]1C[NH+](CC#C[C@]2(C)CCCC(C)(C)O2)C[C@H](C)O1 ZINC000012417991 300237078 /nfs/dbraw/zinc/23/70/78/300237078.db2.gz SMDJPRWUUWXCAB-ZOBUZTSGSA-N 1 2 279.424 2.837 40 30 CFEBLO C=CCO[C@H]1C[C@H]2C[N@H+](Cc3ccc(C)s3)CCN2C1 ZINC000107746604 186188691 /nfs/dbraw/zinc/18/86/91/186188691.db2.gz YYIHLJGEJILJHH-GJZGRUSLSA-N 1 2 292.448 2.518 40 30 CFEBLO C=CCO[C@H]1C[C@H]2C[N@@H+](Cc3ccc(C)s3)CCN2C1 ZINC000107746604 186188693 /nfs/dbraw/zinc/18/86/93/186188693.db2.gz YYIHLJGEJILJHH-GJZGRUSLSA-N 1 2 292.448 2.518 40 30 CFEBLO C=CC[N@@H+](Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066559936 373937049 /nfs/dbraw/zinc/93/70/49/373937049.db2.gz ANZIALVLULEAAW-CQSZACIVSA-N 1 2 299.823 2.515 40 30 CFEBLO C=CC[N@H+](Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066559936 373937054 /nfs/dbraw/zinc/93/70/54/373937054.db2.gz ANZIALVLULEAAW-CQSZACIVSA-N 1 2 299.823 2.515 40 30 CFEBLO C(=[NH+]/CCc1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000100058466 375613257 /nfs/dbraw/zinc/61/32/57/375613257.db2.gz VAAVBRUGLFYBNK-GIJQJNRQSA-N 1 2 297.310 2.806 40 30 CFEBLO CCO[C@H]1CSC2(C[NH+](Cc3ccccc3C#N)C2)C1 ZINC000253385585 383453746 /nfs/dbraw/zinc/45/37/46/383453746.db2.gz TXGQMOPJSIFRCE-OAHLLOKOSA-N 1 2 288.416 2.655 40 30 CFEBLO CCOC(=O)C=C(C)[NH2+]Nc1ccc(C)cc1[N+](=O)[O-] ZINC000016682231 170708999 /nfs/dbraw/zinc/70/89/99/170708999.db2.gz JMESYTOWBXNGPL-GXDHUFHOSA-N 1 2 279.296 2.644 40 30 CFEBLO Cc1ccc(NC(=[NH2+])Nc2ncccc2[N+](=O)[O-])c(C)c1 ZINC000225242554 382813592 /nfs/dbraw/zinc/81/35/92/382813592.db2.gz PCYMJTFAIMGAHC-UHFFFAOYSA-N 1 2 285.307 2.665 40 30 CFEBLO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)Nc1ccccc1Cl ZINC000225236096 382813604 /nfs/dbraw/zinc/81/36/04/382813604.db2.gz LYUSSYSGRPBTBH-UHFFFAOYSA-N 1 2 291.698 2.702 40 30 CFEBLO C=CCN1Cc2[nH+]cc(C)n2C[C@@H]1c1ccccc1 ZINC000257296220 383494660 /nfs/dbraw/zinc/49/46/60/383494660.db2.gz RBTJFLAVLCFATL-OAHLLOKOSA-N 1 2 253.349 2.934 40 30 CFEBLO C=CCOC[C@H]1c2c([nH+]cn2C(C)C)CCN1C(=O)CC ZINC000096260301 393818306 /nfs/dbraw/zinc/81/83/06/393818306.db2.gz KUQZXYNTOPPRFM-AWEZNQCLSA-N 1 2 291.395 2.502 40 30 CFEBLO Oc1ccc(O)c([S+]2C[C@@H]3CCCC[C@H]3C2)c1 ZINC000004696900 304845363 /nfs/dbraw/zinc/84/53/63/304845363.db2.gz JIFZVEPPPITASM-QWRGUYRKSA-O 1 2 251.371 2.895 40 30 CFEBLO CO[C@H]1CS/C(=[NH+]\c2ccc(C)cc2C)N1C ZINC000255188695 256841836 /nfs/dbraw/zinc/84/18/36/256841836.db2.gz KXAFQCCQWGHQDL-JOLOJFPGSA-N 1 2 250.367 2.942 40 30 CFEBLO C=CCN1Cc2[nH+]cc(C)n2C[C@H]1c1ccccc1 ZINC000257296219 393945180 /nfs/dbraw/zinc/94/51/80/393945180.db2.gz RBTJFLAVLCFATL-HNNXBMFYSA-N 1 2 253.349 2.934 40 30 CFEBLO C(=[NH+]\CCc1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 ZINC000018066988 372139637 /nfs/dbraw/zinc/13/96/37/372139637.db2.gz VAAVBRUGLFYBNK-NVMNQCDNSA-N 1 2 297.310 2.806 40 30 CFEBLO Cc1cc(/C=N/O)c[nH+]c1N(C)Cc1ccccc1 ZINC000072222346 256705683 /nfs/dbraw/zinc/70/56/83/256705683.db2.gz GXAOKEDFDYGFRI-LICLKQGHSA-N 1 2 255.321 2.835 40 30 CFEBLO C=CCN1CCN(C(=O)c2ccsc2)Cc2ccc[nH+]c21 ZINC000096198884 256805527 /nfs/dbraw/zinc/80/55/27/256805527.db2.gz WCPAGMMXUCXPQR-UHFFFAOYSA-N 1 2 299.399 2.792 40 30 CFEBLO C=CCO[C@@H]1C[C@@H]2C[N@H+](Cc3ccc(C)s3)CCN2C1 ZINC000096054976 185076038 /nfs/dbraw/zinc/07/60/38/185076038.db2.gz YYIHLJGEJILJHH-HUUCEWRRSA-N 1 2 292.448 2.518 40 30 CFEBLO C=CCO[C@@H]1C[C@@H]2C[N@@H+](Cc3ccc(C)s3)CCN2C1 ZINC000096054976 185076039 /nfs/dbraw/zinc/07/60/39/185076039.db2.gz YYIHLJGEJILJHH-HUUCEWRRSA-N 1 2 292.448 2.518 40 30 CFEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225864098 382823156 /nfs/dbraw/zinc/82/31/56/382823156.db2.gz QMIPPPONQZRLHE-UHFFFAOYSA-N 1 2 268.364 2.836 40 30 CFEBLO C=CCOC[C@@H]1c2c([nH+]cn2C(C)C)CCN1C(=O)CC ZINC000096260302 393818760 /nfs/dbraw/zinc/81/87/60/393818760.db2.gz KUQZXYNTOPPRFM-CQSZACIVSA-N 1 2 291.395 2.502 40 30 CFEBLO C[N+]1(CCCCCCC(=O)/C=N/O)CCCCC1 ZINC000005018117 300877109 /nfs/dbraw/zinc/87/71/09/300877109.db2.gz YKNMZJOWXSFXEY-UHFFFAOYSA-O 1 2 255.382 2.597 40 30 CFEBLO C=CCO[C@@H]1C[C@H]2C[N@H+](Cc3ccc(C)s3)CCN2C1 ZINC000107746606 186189133 /nfs/dbraw/zinc/18/91/33/186189133.db2.gz YYIHLJGEJILJHH-LSDHHAIUSA-N 1 2 292.448 2.518 40 30 CFEBLO C=CCO[C@@H]1C[C@H]2C[N@@H+](Cc3ccc(C)s3)CCN2C1 ZINC000107746606 186189135 /nfs/dbraw/zinc/18/91/35/186189135.db2.gz YYIHLJGEJILJHH-LSDHHAIUSA-N 1 2 292.448 2.518 40 30 CFEBLO COc1ccc(C(=O)C=CNc2cc[nH+]cc2)cc1OC ZINC000032194260 372434416 /nfs/dbraw/zinc/43/44/16/372434416.db2.gz JUZUQWHJLJAWAL-JXMROGBWSA-N 1 2 284.315 2.907 40 30 CFEBLO CCc1ccc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000225236213 382813477 /nfs/dbraw/zinc/81/34/77/382813477.db2.gz UWEGUNWXQSODKG-UHFFFAOYSA-N 1 2 285.307 2.611 40 30 CFEBLO N#Cc1c(N)sc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000259357927 348309096 /nfs/dbraw/zinc/30/90/96/348309096.db2.gz DBPFOXPFZIXNKG-UHFFFAOYSA-N 1 2 269.373 2.760 40 30 CFEBLO N#Cc1c(N)sc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000259357927 348309102 /nfs/dbraw/zinc/30/91/02/348309102.db2.gz DBPFOXPFZIXNKG-UHFFFAOYSA-N 1 2 269.373 2.760 40 30 CFEBLO Cc1nc(N)c(C/N=C\c2ccc(Cl)cc2)c[nH+]1 ZINC000100136772 375614008 /nfs/dbraw/zinc/61/40/08/375614008.db2.gz JNVZAWDDMSGDQY-SOFYXZRVSA-N 1 2 260.728 2.640 40 30 in-vitro CFEBLO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)o1 ZINC000408993495 380950373 /nfs/dbraw/zinc/95/03/73/380950373.db2.gz DMMFVEXOENOESX-NTEUORMPSA-N 1 2 274.280 2.700 40 30 CFEBLO CC(/C=C/c1ccco1)=[NH+]\c1ccc(S(N)(=O)=O)cc1 ZINC000005371108 393461510 /nfs/dbraw/zinc/46/15/10/393461510.db2.gz GPZQLKXYWXYPPZ-UYHGDYIZSA-N 1 2 290.344 2.733 40 30 CFEBLO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CCC#N)CC2 ZINC000019905325 286259542 /nfs/dbraw/zinc/25/95/42/286259542.db2.gz RPMIGHNAKXORLF-LLVKDONJSA-N 1 2 260.337 2.537 40 30 CFEBLO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CCC#N)CC2 ZINC000019905325 286259543 /nfs/dbraw/zinc/25/95/43/286259543.db2.gz RPMIGHNAKXORLF-LLVKDONJSA-N 1 2 260.337 2.537 40 30 CFEBLO C=CC[N@@H+](Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066559937 373937642 /nfs/dbraw/zinc/93/76/42/373937642.db2.gz ANZIALVLULEAAW-AWEZNQCLSA-N 1 2 299.823 2.515 40 30 CFEBLO C=CC[N@H+](Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066559937 373937645 /nfs/dbraw/zinc/93/76/45/373937645.db2.gz ANZIALVLULEAAW-AWEZNQCLSA-N 1 2 299.823 2.515 40 30 CFEBLO C=CCN1CCN(C(=O)c2ccoc2C)Cc2ccc[nH+]c21 ZINC000096060957 185083475 /nfs/dbraw/zinc/08/34/75/185083475.db2.gz LJBGRFRKHMPTQS-UHFFFAOYSA-N 1 2 297.358 2.631 40 30 CFEBLO COC(=O)[C@@H]1CCC(Nc2cccc(C(F)(F)F)c2)=[NH+]1 ZINC000001624936 371688202 /nfs/dbraw/zinc/68/82/02/371688202.db2.gz FDRVXGAZLWKMBV-JTQLQIEISA-N 1 2 286.253 2.660 40 30 CFEBLO N/N=C(C(=[NH+]\N)/c1ccccc1)\c1ccc2ccccc2c1 ZINC000013403226 372026744 /nfs/dbraw/zinc/02/67/44/372026744.db2.gz WEWAHUJYCVJJNG-QGFZOGOGSA-N 1 2 288.354 2.866 40 30 CFEBLO N/N=C(C(=[NH+]\N)\c1ccc2ccccc2c1)/c1ccccc1 ZINC000013403226 372026753 /nfs/dbraw/zinc/02/67/53/372026753.db2.gz WEWAHUJYCVJJNG-QGFZOGOGSA-N 1 2 288.354 2.866 40 30 CFEBLO Cc1cc(/C=N/O)c[nH+]c1N1CCc2ccccc2C1 ZINC000072222835 256706134 /nfs/dbraw/zinc/70/61/34/256706134.db2.gz GWRCUQNWVCFDHW-VCHYOVAHSA-N 1 2 267.332 2.761 40 30 CFEBLO Cc1ccc(/[NH+]=C(/N(C)C)P(=O)(N(C)C)N(C)C)cc1 ZINC000013136753 372017475 /nfs/dbraw/zinc/01/74/75/372017475.db2.gz DWDOYMRXINJFMV-PFONDFGASA-N 1 2 296.355 2.860 40 30 CFEBLO O/N=C(/C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000031667135 372414303 /nfs/dbraw/zinc/41/43/03/372414303.db2.gz PYPLNBLUNLPOGT-HNENSFHCSA-N 1 2 295.386 2.687 40 30 CFEBLO CCOC1=C/C(=C\C=C2C=C[NH+](C)C=C2)C=CC1=O ZINC000334139379 286009581 /nfs/dbraw/zinc/00/95/81/286009581.db2.gz HDYYSPVTHDNBQP-RZNTYIFUSA-N 1 2 255.317 2.871 40 30 CFEBLO N#Cc1ccc(Cn2cc[nH+]c2)n1Cc1ccccc1 ZINC000078404685 177338589 /nfs/dbraw/zinc/33/85/89/177338589.db2.gz IGIXJTAFMKKDEH-UHFFFAOYSA-N 1 2 262.316 2.653 40 30 CFEBLO COc1ccc(CC[NH+]2C=CC(C#N)C=C2)cc1OC ZINC000001581821 371682640 /nfs/dbraw/zinc/68/26/40/371682640.db2.gz ZQWSLNWXYWTNJY-UHFFFAOYSA-N 1 2 270.332 2.729 40 30 CFEBLO COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@@H+](C)C=C3N=O ZINC000103837134 295276590 /nfs/dbraw/zinc/27/65/90/295276590.db2.gz PMTMKAHKRSSPAZ-HFTRVMKXSA-O 1 2 299.394 2.605 40 30 CFEBLO COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@H+](C)C=C3N=O ZINC000103837134 295276592 /nfs/dbraw/zinc/27/65/92/295276592.db2.gz PMTMKAHKRSSPAZ-HFTRVMKXSA-O 1 2 299.394 2.605 40 30 CFEBLO