smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1 ZINC000122399549 441849066 /nfs/dbraw/zinc/84/90/66/441849066.db2.gz UESTXVODETUKEA-MRXNPFEDSA-N 0 0 328.412 1.929 10 10 EDCERN C[C@@H](O)C[N@@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C ZINC000120600448 442102076 /nfs/dbraw/zinc/10/20/76/442102076.db2.gz OETNQIVJTMWVJP-GHMZBOCLSA-N 0 0 343.811 1.841 10 10 EDCERN Cc1cc(C(=O)N2CCOC[C@H]2C(N)=O)c(C)n1-c1ccccc1C ZINC000180219824 442560433 /nfs/dbraw/zinc/56/04/33/442560433.db2.gz MNHNBWARMYNXKQ-KRWDZBQOSA-N 0 0 341.411 1.729 10 10 EDCERN COc1cc(O)c(CN2CCO[C@H](Cn3cc(C)cn3)C2)cc1OC ZINC000160183625 441863773 /nfs/dbraw/zinc/86/37/73/441863773.db2.gz ORMPMXRJHGCJMA-HNNXBMFYSA-N 0 0 347.415 1.815 10 10 EDCERN Cc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)c(C)n1-c1cccc(C)c1 ZINC000091785961 237012863 /nfs/dbraw/zinc/01/28/63/237012863.db2.gz GZVZISAIVGMTNB-QGZVFWFLSA-N 0 0 341.411 1.729 10 10 EDCERN CN1c2ccc(N3CCN(C(=O)[C@H]4CCCO4)CC3)cc2CCC1=O ZINC000062575704 132805849 /nfs/dbraw/zinc/80/58/49/132805849.db2.gz KSMGAWFWBVGBFB-QGZVFWFLSA-N 0 0 343.427 1.423 10 10 EDCERN Nc1nonc1N=NN(Cc1ccc(Cl)cc1)c1nonc1N ZINC000254821737 443077266 /nfs/dbraw/zinc/07/72/66/443077266.db2.gz FWOFILGRKJHCTO-UHFFFAOYSA-N 0 0 335.715 1.976 10 10 EDCERN CN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)SC1=S ZINC000618255287 450102553 /nfs/dbraw/zinc/10/25/53/450102553.db2.gz VJTYMQQIZVJKOK-TWGQIWQCSA-N 0 0 329.428 1.077 10 10 EDCERN CCN1C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C(=O)NC1=S ZINC000033899322 202270112 /nfs/dbraw/zinc/27/01/12/202270112.db2.gz CSHXQDCCBDVHMH-UITAMQMPSA-N 0 0 336.369 1.896 10 10 EDCERN COc1cccc(CNC(=O)N[C@@H](C)c2nnc3n2CCCC3)c1O ZINC000121441617 441706533 /nfs/dbraw/zinc/70/65/33/441706533.db2.gz OXTUCMXDTDMGJA-NSHDSACASA-N 0 0 345.403 1.889 10 10 EDCERN C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177233932 534318019 /nfs/dbraw/zinc/31/80/19/534318019.db2.gz QRAAWZHQQJBPGZ-QAPCUYQASA-N 0 0 346.475 1.615 10 10 EDCERN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000173197816 206901917 /nfs/dbraw/zinc/90/19/17/206901917.db2.gz UNXOOWKGOWORGM-GFCCVEGCSA-N 0 0 343.383 1.890 10 10 EDCERN Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)c(O)c1O ZINC000179504788 442468655 /nfs/dbraw/zinc/46/86/55/442468655.db2.gz AEJYRQBCLZMCDV-LBPRGKRZSA-N 0 0 328.372 1.595 10 10 EDCERN CN(C(=O)c1cccc(O)c1O)[C@H]1CCCN(c2cccnn2)C1 ZINC000193078426 442711127 /nfs/dbraw/zinc/71/11/27/442711127.db2.gz YVYKYYVTAOHYLI-LBPRGKRZSA-N 0 0 328.372 1.629 10 10 EDCERN COc1ccc(N2CCN(C(=O)Cn3ccc([C@@H](C)O)n3)CC2)cc1 ZINC000133733077 597997146 /nfs/dbraw/zinc/99/71/46/597997146.db2.gz GGJUWOHAHSKKPH-CQSZACIVSA-N 0 0 344.415 1.294 10 10 EDCERN C[C@H](NC(=O)NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCO1 ZINC000054787272 441597504 /nfs/dbraw/zinc/59/75/04/441597504.db2.gz CULXOGZGCKHTSX-WMLDXEAASA-N 0 0 333.432 1.890 10 10 EDCERN CCn1cc([C@H]2CN(C(=O)c3ccc(C)c(O)c3O)CCO2)cn1 ZINC000191779527 442509636 /nfs/dbraw/zinc/50/96/36/442509636.db2.gz OCXOSAWHLBVEAM-CQSZACIVSA-N 0 0 331.372 1.836 10 10 EDCERN CCOC(=O)c1ccc(NC=C2SC(NC(C)=O)=NC2=O)cc1 ZINC000618254467 450101705 /nfs/dbraw/zinc/10/17/05/450101705.db2.gz BXNJJYXDSOIRFX-WQLSENKSSA-N 0 0 333.369 1.882 10 10 EDCERN OC/C=C/c1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 ZINC000032296693 212796899 /nfs/dbraw/zinc/79/68/99/212796899.db2.gz NKYXNCKZTCGVJJ-ZHEVZCJESA-N 0 0 330.336 1.977 10 10 endogenous,in-man EDCERN COc1cccc(S(=O)(=O)c2nnn(-c3ccc(N)cc3)c2C)c1 ZINC000011730814 211242287 /nfs/dbraw/zinc/24/22/87/211242287.db2.gz RMJBWYNPPIGZDT-UHFFFAOYSA-N 0 0 344.396 1.999 10 10 EDCERN O=C(NCc1ccc(N2CCCC2)cc1)N[C@H]1CCc2ncnn2C1 ZINC000171868148 442385940 /nfs/dbraw/zinc/38/59/40/442385940.db2.gz RITPKQXMEZQYNO-HNNXBMFYSA-N 0 0 340.431 1.693 10 10 EDCERN Cc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)c(C)n1-c1ccccc1C ZINC000180219805 442560179 /nfs/dbraw/zinc/56/01/79/442560179.db2.gz MNHNBWARMYNXKQ-QGZVFWFLSA-N 0 0 341.411 1.729 10 10 EDCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCc3ncnn3C2)cc1F ZINC000112746879 529781735 /nfs/dbraw/zinc/78/17/35/529781735.db2.gz TXVAEESXCINUCJ-LBPRGKRZSA-N 0 0 332.383 1.297 10 10 EDCERN Nc1ccc(O)c2c1C(=O)c1c(O)c(Br)cc(N)c1C2=O ZINC000005161750 283665614 /nfs/dbraw/zinc/66/56/14/283665614.db2.gz AIARLPIXVMHZLJ-UHFFFAOYSA-N 0 0 349.140 1.800 10 10 EDCERN COc1cc(OC)c2ccccc2c1C=C1C(=O)NC(=S)NC1=O ZINC000222379084 443077613 /nfs/dbraw/zinc/07/76/13/443077613.db2.gz JHOPCCOYRKEHQU-UHFFFAOYSA-N 0 0 342.376 1.771 10 10 EDCERN CC[C@H](O)CN1CCN(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000155532351 442405515 /nfs/dbraw/zinc/40/55/15/442405515.db2.gz DVBSJWQWMCBYAH-KRWDZBQOSA-N 0 0 334.464 1.351 10 10 EDCERN Cc1ccc(C)n1-c1ccc(C(=O)N2CCOC[C@@H]2C(N)=O)cc1 ZINC000180270645 442571557 /nfs/dbraw/zinc/57/15/57/442571557.db2.gz IVOSFSICKRCEGP-MRXNPFEDSA-N 0 0 327.384 1.420 10 10 EDCERN Cc1ccc(C(=O)N[C@@H]2CCc3nnc(C(C)C)n3C2)c(O)c1O ZINC000182279251 442752367 /nfs/dbraw/zinc/75/23/67/442752367.db2.gz LWGPWQSJGQMNEV-LLVKDONJSA-N 0 0 330.388 1.866 10 10 EDCERN CN(C(=O)c1cccc(O)c1O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000193078414 442710990 /nfs/dbraw/zinc/71/09/90/442710990.db2.gz YVYKYYVTAOHYLI-GFCCVEGCSA-N 0 0 328.372 1.629 10 10 EDCERN Cc1cc(C(=O)N2CCOC[C@H]2C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000091784173 237013035 /nfs/dbraw/zinc/01/30/35/237013035.db2.gz HHSMDHCUQLKBRK-INIZCTEOSA-N 0 0 345.374 1.560 10 10 EDCERN Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)c(O)c1O ZINC000179506288 442469420 /nfs/dbraw/zinc/46/94/20/442469420.db2.gz VGFYZZLGMUBIBO-UHFFFAOYSA-N 0 0 328.372 1.549 10 10 EDCERN CC(=O)N[C@H]1CCCN(C(=O)NCCCSc2nccs2)C1 ZINC000154629613 697126507 /nfs/dbraw/zinc/12/65/07/697126507.db2.gz RMMTUAIWEVPCOL-LBPRGKRZSA-N 0 0 342.490 1.935 10 10 EDCERN CC(=O)N1CCN(c2ccc(CNC(=O)C[C@@H](O)C(C)C)cc2)CC1 ZINC000190234193 443074470 /nfs/dbraw/zinc/07/44/70/443074470.db2.gz WDENHRXVIYTBMP-GOSISDBHSA-N 0 0 347.459 1.378 10 10 EDCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1cc(OC)ccc1O ZINC000088563506 529749834 /nfs/dbraw/zinc/74/98/34/529749834.db2.gz ICXOQAXARRKGJO-ZDUSSCGKSA-N 0 0 345.403 1.889 10 10 EDCERN CN1CCO[C@@H](CNC(=O)NCc2c(O)ccc3c2CCCC3)C1 ZINC000176438524 529783760 /nfs/dbraw/zinc/78/37/60/529783760.db2.gz QHDNAKYYLHELCE-AWEZNQCLSA-N 0 0 333.432 1.401 10 10 EDCERN Cc1cnn(C[C@H]2CN(C(=O)/C=C/c3ccc(O)c(O)c3)CCO2)c1 ZINC000181072308 442679023 /nfs/dbraw/zinc/67/90/23/442679023.db2.gz HUTOPXIZKOOZJA-SJDLMVEWSA-N 0 0 343.383 1.544 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000181107737 442680671 /nfs/dbraw/zinc/68/06/71/442680671.db2.gz NBSLKHBQESKUOU-YVARQFDVSA-N 0 0 328.372 1.641 10 10 EDCERN CS(=O)(=O)N1CCN(c2ccc(OCC(F)(F)F)cc2)CC1 ZINC000090557603 441634495 /nfs/dbraw/zinc/63/44/95/441634495.db2.gz AOKOIRXFTMKENB-UHFFFAOYSA-N 0 0 338.351 1.709 10 10 EDCERN CN(C)c1ccc(CNC(=O)CN2CCC[C@H]2c2cnn(C)c2)cc1 ZINC000173315876 529780840 /nfs/dbraw/zinc/78/08/40/529780840.db2.gz TWGZYOSPDJOOGA-SFHVURJKSA-N 0 0 341.459 1.939 10 10 EDCERN COc1ccc(OC)c(/C=C2\SC(=S)N(NC(C)=O)C2=O)c1 ZINC000040867531 213395819 /nfs/dbraw/zinc/39/58/19/213395819.db2.gz OBYAYOSLLABCEQ-GHXNOFRVSA-N 0 0 338.410 1.956 10 10 EDCERN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000019858352 279237118 /nfs/dbraw/zinc/23/71/18/279237118.db2.gz FWXFFGWGMHQQTN-AHXJXLJNSA-N 0 0 346.383 1.137 10 10 EDCERN CCOC(=O)[C@H]1[C@H](c2ccccc2O)NC(=O)N[C@]1(O)C(F)(F)F ZINC000005592778 279623364 /nfs/dbraw/zinc/62/33/64/279623364.db2.gz DMBBIGPNGBWBPX-GBIKHYSHSA-N 0 0 348.277 1.176 10 10 EDCERN COC(=O)[C@@H]1C[C@H]1C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000171357218 442343206 /nfs/dbraw/zinc/34/32/06/442343206.db2.gz KCOVNZWBDANHLR-HZPDHXFCSA-N 0 0 332.400 1.291 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@H]1CCCN(c2cccnn2)C1 ZINC000180789816 442659398 /nfs/dbraw/zinc/65/93/98/442659398.db2.gz SUZAJMNXGYNYMT-OWNNVSBGSA-N 0 0 340.383 1.686 10 10 EDCERN O=C(c1cccc(O)c1O)N1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000188428363 442749024 /nfs/dbraw/zinc/74/90/24/442749024.db2.gz OJQGEVHQNKZWDX-QGZVFWFLSA-N 0 0 342.395 1.589 10 10 EDCERN CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000127967550 590904094 /nfs/dbraw/zinc/90/40/94/590904094.db2.gz CVRDCMRXWKGBGD-QGZVFWFLSA-N 0 0 342.443 1.873 10 10 EDCERN CCOC(=O)CN1C(=O)CS/C1=C1\SC(=S)N(CC)C1=O ZINC000095937961 218452395 /nfs/dbraw/zinc/45/23/95/218452395.db2.gz HSTGIAIKRAGWIE-LUAWRHEFSA-N 0 0 346.455 1.174 10 10 EDCERN CC(=O)N(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1 ZINC000005159795 275443927 /nfs/dbraw/zinc/44/39/27/275443927.db2.gz NOXHIROCWZYZHM-YRNVUSSQSA-N 0 0 327.340 1.530 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N2CC(NC(=O)COC)C2)cc1 ZINC000188451548 442751559 /nfs/dbraw/zinc/75/15/59/442751559.db2.gz JYGAGVGRUKRUNO-UHFFFAOYSA-N 0 0 348.447 1.189 10 10 EDCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)[C@H]1C[C@@H](O)CN1C(C)=O ZINC000188783894 442811954 /nfs/dbraw/zinc/81/19/54/442811954.db2.gz UXACTPJDDRQUFS-IAGOWNOFSA-N 0 0 333.432 1.083 10 10 EDCERN CN1CCO[C@H](CNC(=O)NCCCSc2nccs2)C1 ZINC000153284190 695605950 /nfs/dbraw/zinc/60/59/50/695605950.db2.gz ZIESLOZHKNGRQJ-LLVKDONJSA-N 0 0 330.479 1.255 10 10 EDCERN CN(C)c1ccc(CNC(=O)CN2CCC[C@@H](n3cncn3)C2)cc1 ZINC000105898417 529780877 /nfs/dbraw/zinc/78/08/77/529780877.db2.gz XUVHDOODOHTATK-QGZVFWFLSA-N 0 0 342.447 1.297 10 10 EDCERN C[C@H](CNC(=O)NCc1c(O)ccc2c1CCCC2)N1CCOCC1 ZINC000175010108 237294895 /nfs/dbraw/zinc/29/48/95/237294895.db2.gz WQATYRRTBDTCQE-CQSZACIVSA-N 0 0 347.459 1.791 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCCN(c2cccnn2)CC1 ZINC000180792056 442659536 /nfs/dbraw/zinc/65/95/36/442659536.db2.gz KGRXSTPGSADEPJ-FNORWQNLSA-N 0 0 340.383 1.640 10 10 EDCERN Cc1cc(C(=O)N2CC(NC(=O)C3CC3)C2)c(C)n1-c1ccccn1 ZINC000189500331 442968486 /nfs/dbraw/zinc/96/84/86/442968486.db2.gz LWYRDQITNNZZPI-UHFFFAOYSA-N 0 0 338.411 1.840 10 10 EDCERN CN(C)C(=O)[C@H]1CCCN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000248092265 442881890 /nfs/dbraw/zinc/88/18/90/442881890.db2.gz YEFFYZDUSYGSKU-QGZVFWFLSA-N 0 0 346.475 1.264 10 10 EDCERN COc1ccc(O)c(CNC(=O)N[C@H]2CCCn3nc(C)nc32)c1 ZINC000083724428 534200827 /nfs/dbraw/zinc/20/08/27/534200827.db2.gz QWPIOJJKEAFJAH-ZDUSSCGKSA-N 0 0 331.376 1.635 10 10 EDCERN C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000177233969 534317495 /nfs/dbraw/zinc/31/74/95/534317495.db2.gz QRAAWZHQQJBPGZ-CRAIPNDOSA-N 0 0 346.475 1.615 10 10 EDCERN CN1C(=O)Cc2cc(N3CCN(C(=O)c4cccnc4)CC3)ccc21 ZINC000062576029 132805798 /nfs/dbraw/zinc/80/57/98/132805798.db2.gz INSWKGGYJWQBPD-UHFFFAOYSA-N 0 0 336.395 1.563 10 10 EDCERN CC(=O)c1cc(F)cc(CN2CCOC[C@H]2c2nc(C)no2)c1O ZINC000161206232 441972537 /nfs/dbraw/zinc/97/25/37/441972537.db2.gz TZAFNOSPYKBCOW-AWEZNQCLSA-N 0 0 335.335 1.999 10 10 EDCERN Cc1noc([C@H](C)N2CCN(C(=O)c3ccc(C)c(O)c3O)CC2)n1 ZINC000182418762 442765766 /nfs/dbraw/zinc/76/57/66/442765766.db2.gz YGTRBCTUJBPHHW-NSHDSACASA-N 0 0 346.387 1.617 10 10 EDCERN C[C@H](O)C[N@@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C ZINC000245753439 443247769 /nfs/dbraw/zinc/24/77/69/443247769.db2.gz OETNQIVJTMWVJP-MNOVXSKESA-N 0 0 343.811 1.841 10 10 EDCERN Cc1nnc([C@H]2CN(C(=O)NCc3ccc(N(C)C)cc3)CCO2)[nH]1 ZINC000175323296 697734381 /nfs/dbraw/zinc/73/43/81/697734381.db2.gz YHCAMOIRLJFEET-OAHLLOKOSA-N 0 0 344.419 1.462 10 10 EDCERN COc1ccccc1[C@@H](C[N+](=O)[O-])NN1C(=O)CSC1=S ZINC000005918946 440973031 /nfs/dbraw/zinc/97/30/31/440973031.db2.gz CWZCXSOWULPLHD-SECBINFHSA-N 0 0 327.387 1.378 10 10 EDCERN O=C(NCc1ccc(N2CCCC2)cc1)N[C@@H]1CCc2ncnn2C1 ZINC000171868145 442385970 /nfs/dbraw/zinc/38/59/70/442385970.db2.gz RITPKQXMEZQYNO-OAHLLOKOSA-N 0 0 340.431 1.693 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@H](Cn2cncn2)C1 ZINC000181107718 442680673 /nfs/dbraw/zinc/68/06/73/442680673.db2.gz NBSLKHBQESKUOU-YVZNUBBCSA-N 0 0 328.372 1.641 10 10 EDCERN O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)c(O)c(O)c1 ZINC000006004173 440978137 /nfs/dbraw/zinc/97/81/37/440978137.db2.gz HDQKGDXWDWTJLW-UHFFFAOYSA-N 0 0 333.340 1.506 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N2CCC[C@H]2C(=O)NC)cc1 ZINC000179248389 442604402 /nfs/dbraw/zinc/60/44/02/442604402.db2.gz QKHQTAPMDQPCHQ-INIZCTEOSA-N 0 0 332.448 1.953 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N2CCC[C@@H]2C(=O)NC)cc1 ZINC000179248382 442604663 /nfs/dbraw/zinc/60/46/63/442604663.db2.gz QKHQTAPMDQPCHQ-MRXNPFEDSA-N 0 0 332.448 1.953 10 10 EDCERN Cc1cnn(C[C@@H]2CN(C(=O)/C=C/c3ccc(O)c(O)c3)CCO2)c1 ZINC000181072286 442679210 /nfs/dbraw/zinc/67/92/10/442679210.db2.gz HUTOPXIZKOOZJA-UJAVWCLSSA-N 0 0 343.383 1.544 10 10 EDCERN COC(=O)COc1ccc(N(C)Cc2c(C)nn(C)c2OC)cc1 ZINC000183228115 442907857 /nfs/dbraw/zinc/90/78/57/442907857.db2.gz YJVQPZAVJYNRSN-UHFFFAOYSA-N 0 0 333.388 1.925 10 10 EDCERN CC(=O)N1CCN(c2ccc(CNC(=O)C[C@H](O)C(C)C)cc2)CC1 ZINC000190234211 443074877 /nfs/dbraw/zinc/07/48/77/443074877.db2.gz WDENHRXVIYTBMP-SFHVURJKSA-N 0 0 347.459 1.378 10 10 EDCERN O=C(NCCCSc1nccs1)N[C@@H]1CCc2ncnn2C1 ZINC000153769146 696599891 /nfs/dbraw/zinc/59/98/91/696599891.db2.gz GHKFYJRJZAVHIB-SNVBAGLBSA-N 0 0 338.462 1.531 10 10 EDCERN Cc1cnn(C[C@H]2CN(Cc3cc4c(cc3O)OCO4)CCO2)c1 ZINC000112071923 237119833 /nfs/dbraw/zinc/11/98/33/237119833.db2.gz PRJIWRJFWWYNKI-CQSZACIVSA-N 0 0 331.372 1.527 10 10 EDCERN Cc1ccc(C(=O)N[C@H]2CCc3nnc(C(C)C)n3C2)c(O)c1O ZINC000182279272 442752436 /nfs/dbraw/zinc/75/24/36/442752436.db2.gz LWGPWQSJGQMNEV-NSHDSACASA-N 0 0 330.388 1.866 10 10 EDCERN C[C@@H](CNC(=O)NCc1c(O)ccc2c1CCCC2)N1CCOCC1 ZINC000175010094 533968859 /nfs/dbraw/zinc/96/88/59/533968859.db2.gz WQATYRRTBDTCQE-AWEZNQCLSA-N 0 0 347.459 1.791 10 10 EDCERN CN1CCCc2cc(CNC(=O)N[C@H]3CCc4ncnn4C3)ccc21 ZINC000112746911 530065901 /nfs/dbraw/zinc/06/59/01/530065901.db2.gz BPHKLEXRGBQGLT-HNNXBMFYSA-N 0 0 340.431 1.475 10 10 EDCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1cccc(OC)c1O ZINC000088755963 441519209 /nfs/dbraw/zinc/51/92/09/441519209.db2.gz TZUQZFNXDKVDQF-LBPRGKRZSA-N 0 0 345.403 1.889 10 10 EDCERN Cc1ccc(N2CCCN(C(=O)c3ccc(C)c(O)c3O)CC2)nn1 ZINC000179494875 442466245 /nfs/dbraw/zinc/46/62/45/442466245.db2.gz KFKOVEAJFFWQLR-UHFFFAOYSA-N 0 0 342.399 1.857 10 10 EDCERN C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1N1CCOCC1 ZINC000180825480 442663188 /nfs/dbraw/zinc/66/31/88/442663188.db2.gz NPBCHQGCZFBYDE-YTRREALPSA-N 0 0 332.400 1.290 10 10 EDCERN CN1CCO[C@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699283 529789447 /nfs/dbraw/zinc/78/94/47/529789447.db2.gz VKUMADSCORUDRL-QGZVFWFLSA-N 0 0 330.432 1.193 10 10 EDCERN CCOCCN1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@H]1CC ZINC000182460193 442769921 /nfs/dbraw/zinc/76/99/21/442769921.db2.gz ZXXPWFWSPCUACR-CQSZACIVSA-N 0 0 336.432 1.979 10 10 EDCERN COCCN1CCN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000105832716 532963535 /nfs/dbraw/zinc/96/35/35/532963535.db2.gz BXYVRTKTUWIZNR-MRXNPFEDSA-N 0 0 348.491 1.021 10 10 EDCERN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccco3)C2=N)S1 ZINC000041083915 441631328 /nfs/dbraw/zinc/63/13/28/441631328.db2.gz ASDIMGSFIAFMRG-IOAGGNQZSA-N 0 0 338.370 1.291 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)NC[C@@H]2CN(C)CCO2)cc1 ZINC000170922751 442289605 /nfs/dbraw/zinc/28/96/05/442289605.db2.gz QHWZUCJCVOEWLT-QGZVFWFLSA-N 0 0 334.464 1.663 10 10 EDCERN COC(=O)[C@H]1C[C@@H]1C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000171187719 442323917 /nfs/dbraw/zinc/32/39/17/442323917.db2.gz JRGPXKRERMPLFM-IRXDYDNUSA-N 0 0 346.427 1.321 10 10 EDCERN CN1CCCc2cc(CNC(=O)CN3CCCC[C@@H](O)C3=O)ccc21 ZINC000818750549 593717479 /nfs/dbraw/zinc/71/74/79/593717479.db2.gz DZUHFGIFJIWAMM-QGZVFWFLSA-N 0 0 345.443 1.059 10 10 EDCERN CCOCCN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1C ZINC000181095945 699134624 /nfs/dbraw/zinc/13/46/24/699134624.db2.gz NBRDCUJDRJDXKL-DYLGSBMWSA-N 0 0 334.416 1.680 10 10 EDCERN CCc1nc2n(n1)C[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181087136 442679567 /nfs/dbraw/zinc/67/95/67/442679567.db2.gz FMDYQSVDIQCACQ-GXWOQWCDSA-N 0 0 328.372 1.396 10 10 EDCERN CCn1cc([C@@H]2CN(C(=O)c3ccc(C)c(O)c3O)CCO2)cn1 ZINC000191779510 442509873 /nfs/dbraw/zinc/50/98/73/442509873.db2.gz OCXOSAWHLBVEAM-AWEZNQCLSA-N 0 0 331.372 1.836 10 10 EDCERN CN1CCO[C@H](CNC(=O)NCc2ccc3c(c2)CCCN3C)C1 ZINC000104798802 441211032 /nfs/dbraw/zinc/21/10/32/441211032.db2.gz FNPRSDQGXWIWBK-MRXNPFEDSA-N 0 0 332.448 1.199 10 10 EDCERN CCc1nc2n(n1)C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181087117 442679892 /nfs/dbraw/zinc/67/98/92/442679892.db2.gz FMDYQSVDIQCACQ-WNPFHQFXSA-N 0 0 328.372 1.396 10 10 EDCERN c1cnn(C[C@@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)c1 ZINC000122218825 596240704 /nfs/dbraw/zinc/24/07/04/596240704.db2.gz AXMYNWGRJFAWDB-IBGZPJMESA-N 0 0 342.443 1.621 10 10 EDCERN COc1ccc(S(=O)(=O)N2CCN(c3ccc(N)cc3)CC2)cc1 ZINC000008031019 441079995 /nfs/dbraw/zinc/07/99/95/441079995.db2.gz OLPFRVTXDVVYBT-UHFFFAOYSA-N 0 0 347.440 1.788 10 10 EDCERN NC(=O)N[C@@H](CC(=O)NCCc1ccc(N)cc1)c1cccs1 ZINC000262583312 443201571 /nfs/dbraw/zinc/20/15/71/443201571.db2.gz RTKYJQKUYLIILH-ZDUSSCGKSA-N 0 0 332.429 1.789 10 10 EDCERN CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000004690237 279069871 /nfs/dbraw/zinc/06/98/71/279069871.db2.gz FWXFFGWGMHQQTN-WZTLGTBRSA-N 0 0 346.383 1.137 10 10 EDCERN O=c1[nH]cnc(Sc2nccs2)c1I ZINC000159125211 441788872 /nfs/dbraw/zinc/78/88/72/441788872.db2.gz SJYNEJMFKPVXDM-UHFFFAOYSA-N 0 0 337.167 1.982 10 10 EDCERN COCCN1CCN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1C ZINC000117398088 441873124 /nfs/dbraw/zinc/87/31/24/441873124.db2.gz PXDITHPAOAFDCS-OAHLLOKOSA-N 0 0 334.464 1.615 10 10 EDCERN CC(C)c1nc2n(n1)C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181186329 442683306 /nfs/dbraw/zinc/68/33/06/442683306.db2.gz RLZUJRMNAYHHRC-FLUIGGAXSA-N 0 0 342.399 1.957 10 10 EDCERN CCN(Cc1cc(Br)ccc1O)C(=O)[C@H]1CNC(=O)C1 ZINC000175841903 528765443 /nfs/dbraw/zinc/76/54/43/528765443.db2.gz FOMKPGIGARNIBI-SECBINFHSA-N 0 0 341.205 1.639 10 10 EDCERN CCc1nc2n(n1)C[C@@H](NC(=O)NCc1cccc(OC)c1O)CC2 ZINC000174971074 529750922 /nfs/dbraw/zinc/75/09/22/529750922.db2.gz WARONPYTYFXXTK-LBPRGKRZSA-N 0 0 345.403 1.369 10 10 EDCERN COc1ccc(S(=O)(=O)c2nnn(-c3ccc(N)cc3)c2C)cc1 ZINC000011730522 201813290 /nfs/dbraw/zinc/81/32/90/201813290.db2.gz XZEZLFUZCCZKRB-UHFFFAOYSA-N 0 0 344.396 1.999 10 10 EDCERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1ccc(N(C)C)cc1 ZINC000081163621 236985416 /nfs/dbraw/zinc/98/54/16/236985416.db2.gz NZWKDTGMVXLEMD-HNNXBMFYSA-N 0 0 328.420 1.987 10 10 EDCERN COC(=O)[C@@]1(C)CCCN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000186339515 442515071 /nfs/dbraw/zinc/51/50/71/442515071.db2.gz MAEOKOBXBZOIEV-LJQANCHMSA-N 0 0 347.459 1.739 10 10 EDCERN Cc1cc(C)n(C[C@H]2CN(C(=O)c3ccc(C)c(O)c3O)CCO2)n1 ZINC000182419064 442765717 /nfs/dbraw/zinc/76/57/17/442765717.db2.gz DETXQKXKLIXYME-CQSZACIVSA-N 0 0 345.399 1.761 10 10 EDCERN O=C(NC1CN(C(=O)NCc2ccc(N3CCCC3)cc2)C1)C1CC1 ZINC000190284671 443081667 /nfs/dbraw/zinc/08/16/67/443081667.db2.gz BGFDNRPYOWHXEB-UHFFFAOYSA-N 0 0 342.443 1.707 10 10 EDCERN Cc1nnc([C@@H]2CN(C(=O)NCc3ccc(N(C)C)cc3)CCO2)[nH]1 ZINC000175323282 697734293 /nfs/dbraw/zinc/73/42/93/697734293.db2.gz YHCAMOIRLJFEET-HNNXBMFYSA-N 0 0 344.419 1.462 10 10 EDCERN COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(O)c1O ZINC000005998952 201362403 /nfs/dbraw/zinc/36/24/03/201362403.db2.gz MIEZPHMCERQLMT-JKSUJKDBSA-N 0 0 334.280 1.195 10 10 endogenous,in-man EDCERN O=C(c1ccncc1)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000062575825 132805585 /nfs/dbraw/zinc/80/55/85/132805585.db2.gz GBLCQYCBWMUYLF-UHFFFAOYSA-N 0 0 336.395 1.929 10 10 EDCERN Cc1cc(C)n(C[C@H]2CN(C(=O)c3cccc(O)c3O)CCO2)n1 ZINC000193062341 442709375 /nfs/dbraw/zinc/70/93/75/442709375.db2.gz VGIOVTPWJBTPHY-CYBMUJFWSA-N 0 0 331.372 1.452 10 10 EDCERN Cc1cnn(C[C@H]2CN(C(=O)c3ccc(C)c(O)c3O)CCO2)c1 ZINC000182430740 442766433 /nfs/dbraw/zinc/76/64/33/442766433.db2.gz VQSBUJSPUAWAMI-CYBMUJFWSA-N 0 0 331.372 1.452 10 10 EDCERN Cc1cc(C(=O)CN2C[C@H](O)C[C@@H]2CO)c(C)n1-c1ccc(F)cc1 ZINC000184734891 443068996 /nfs/dbraw/zinc/06/89/96/443068996.db2.gz XNDSVYXQCNUIQY-IAGOWNOFSA-N 0 0 346.402 1.843 10 10 EDCERN CCc1nc2n(n1)CCC[C@H]2NC(=O)NCc1cc(OC)ccc1O ZINC000088563507 529750564 /nfs/dbraw/zinc/75/05/64/529750564.db2.gz ICXOQAXARRKGJO-CYBMUJFWSA-N 0 0 345.403 1.889 10 10 EDCERN CC(C)c1nc2n(n1)C[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181186348 442683499 /nfs/dbraw/zinc/68/34/99/442683499.db2.gz RLZUJRMNAYHHRC-GBVBUYCNSA-N 0 0 342.399 1.957 10 10 EDCERN NC(=O)N[C@H](CC(=O)NCCc1ccc(N)cc1)c1cccs1 ZINC000262583311 443201762 /nfs/dbraw/zinc/20/17/62/443201762.db2.gz RTKYJQKUYLIILH-CYBMUJFWSA-N 0 0 332.429 1.789 10 10 EDCERN C[C@H](CNC(=O)NCc1ccc(N2CC=CC2)cc1)N1CCOCC1 ZINC000125394117 237162221 /nfs/dbraw/zinc/16/22/21/237162221.db2.gz FQSDZANMMKTEQU-MRXNPFEDSA-N 0 0 344.459 1.583 10 10 EDCERN Cc1cc(C)n(C[C@H]2CN(Cc3cc4c(cc3O)OCO4)CCO2)n1 ZINC000152880097 442249039 /nfs/dbraw/zinc/24/90/39/442249039.db2.gz FBMQXSOXLSKKBK-OAHLLOKOSA-N 0 0 345.399 1.835 10 10 EDCERN Cc1ccc(C(=O)N(C)[C@H]2CCCN(c3cccnn3)C2)c(O)c1O ZINC000182471634 442771869 /nfs/dbraw/zinc/77/18/69/442771869.db2.gz YVFDUFBFNCKSLB-ZDUSSCGKSA-N 0 0 342.399 1.937 10 10 EDCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000183415829 442929681 /nfs/dbraw/zinc/92/96/81/442929681.db2.gz PSJAMKQUJDQOFJ-GHMZBOCLSA-N 0 0 332.356 1.557 10 10 EDCERN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CC[C@@H](N3CCOCC3)C2)c1[O-] ZINC000120992369 442162539 /nfs/dbraw/zinc/16/25/39/442162539.db2.gz ICLFABVPZQIDCL-CYBMUJFWSA-N 0 0 341.795 1.860 10 10 EDCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161340087 441987779 /nfs/dbraw/zinc/98/77/79/441987779.db2.gz YLFDAOITTDLUNN-OAHLLOKOSA-N 0 0 342.447 1.891 10 10 EDCERN CCc1noc([C@@H](C)N2CCN(C(=O)c3cccc(O)c3O)CC2)n1 ZINC000193065077 442709563 /nfs/dbraw/zinc/70/95/63/442709563.db2.gz NUZULZJHLMBPEU-LLVKDONJSA-N 0 0 346.387 1.562 10 10 EDCERN C[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000177233989 237374971 /nfs/dbraw/zinc/37/49/71/237374971.db2.gz QRAAWZHQQJBPGZ-MAUKXSAKSA-N 0 0 346.475 1.615 10 10 EDCERN Cc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000091784172 441742215 /nfs/dbraw/zinc/74/22/15/441742215.db2.gz HHSMDHCUQLKBRK-MRXNPFEDSA-N 0 0 345.374 1.560 10 10 EDCERN COc1cccc(CN2CCN([C@H](C)c3nc(C)no3)CC2)c1O ZINC000121312847 442202455 /nfs/dbraw/zinc/20/24/55/442202455.db2.gz ABFLWQYVKIYMHT-GFCCVEGCSA-N 0 0 332.404 1.971 10 10 EDCERN CN1CCCc2cc(CNC(=O)N3CC(NC(=O)C4CC4)C3)ccc21 ZINC000186648382 442582049 /nfs/dbraw/zinc/58/20/49/442582049.db2.gz OUPUOHHVIOOBTM-UHFFFAOYSA-N 0 0 342.443 1.489 10 10 EDCERN COC(=O)/C=C/c1ccc(N2CC(NC(=O)C3CC3)C2)c([N+](=O)[O-])c1 ZINC000189160307 442889650 /nfs/dbraw/zinc/88/96/50/442889650.db2.gz KPNMFDWSRJYGBP-XVNBXDOJSA-N 0 0 345.355 1.496 10 10 EDCERN COC(=O)CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000040937836 213401860 /nfs/dbraw/zinc/40/18/60/213401860.db2.gz QCGJFLPJNDJBLG-QXMHVHEDSA-N 0 0 348.405 1.773 10 10 EDCERN OC/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 ZINC000033831958 560087931 /nfs/dbraw/zinc/08/79/31/560087931.db2.gz PPZYUSOIUGJLFB-ZHEVZCJESA-N 0 0 330.336 1.977 10 10 biogenic,in-vitro EDCERN COc1ccc(OC)c2c1C(=O)c1ccc(-c3nn[nH]n3)cc1C2=O ZINC000003810508 210076951 /nfs/dbraw/zinc/07/69/51/210076951.db2.gz NRUNESGKQXAVPG-UHFFFAOYSA-N 0 0 336.307 1.659 10 10 EDCERN Cc1c(C=C2SC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000006483273 440994776 /nfs/dbraw/zinc/99/47/76/440994776.db2.gz IJVPHSPNEPWLQS-XYOKQWHBSA-N 0 0 331.422 1.973 10 10 EDCERN COC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000171187727 442324066 /nfs/dbraw/zinc/32/40/66/442324066.db2.gz JRGPXKRERMPLFM-IAGOWNOFSA-N 0 0 346.427 1.321 10 10 EDCERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000177282258 442324204 /nfs/dbraw/zinc/32/42/04/442324204.db2.gz MAEYUEYVVXJNIS-CHWSQXEVSA-N 0 0 336.363 1.292 10 10 EDCERN Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3cccc(O)c3O)C2)n1 ZINC000193074771 442710740 /nfs/dbraw/zinc/71/07/40/442710740.db2.gz MSVPKPOEBWAYAJ-ZDUSSCGKSA-N 0 0 330.388 1.859 10 10 EDCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)NCC(=O)NCC1CC1 ZINC000183799375 442965474 /nfs/dbraw/zinc/96/54/74/442965474.db2.gz UQSJYSXTXCINDV-UHFFFAOYSA-N 0 0 332.448 1.810 10 10 EDCERN CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000004098455 290959140 /nfs/dbraw/zinc/95/91/40/290959140.db2.gz NPWRSXJQDKRXOR-SJORKVTESA-N 0 0 346.291 1.757 10 10 biogenic,in-vitro EDCERN O=C(N1CCOCC1)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000062093446 132435516 /nfs/dbraw/zinc/43/55/16/132435516.db2.gz BNLJZZTVKBERJL-UHFFFAOYSA-N 0 0 344.415 1.146 10 10 EDCERN CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S ZINC000004458252 279247450 /nfs/dbraw/zinc/24/74/50/279247450.db2.gz DWSLSKFMQSTDCG-KAMYIIQDSA-N 0 0 329.425 1.933 10 10 EDCERN CN(C)c1ccc(CNC(=O)N[C@@H]2CCc3ncnn3C2)cc1F ZINC000112746877 529781979 /nfs/dbraw/zinc/78/19/79/529781979.db2.gz TXVAEESXCINUCJ-GFCCVEGCSA-N 0 0 332.383 1.297 10 10 EDCERN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084442 295023811 /nfs/dbraw/zinc/02/38/11/295023811.db2.gz DDJVQOFSGJTAIF-AALLTECHSA-N 0 0 331.357 1.188 10 10 EDCERN Cc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1 ZINC000041077736 441631288 /nfs/dbraw/zinc/63/12/88/441631288.db2.gz LCXBOSVGVRPBKX-DDADGOEASA-N 0 0 348.409 1.616 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N[C@@H]2CCc3ncnn3C2)cc1 ZINC000171868678 442386240 /nfs/dbraw/zinc/38/62/40/442386240.db2.gz KXRZXEKOWBKONR-OAHLLOKOSA-N 0 0 342.447 1.939 10 10 EDCERN Oc1ccc(Cl)cc1CN1CCN(c2ccc3nncn3n2)CC1 ZINC000120482919 596540066 /nfs/dbraw/zinc/54/00/66/596540066.db2.gz UZRGVPDPACSXBM-UHFFFAOYSA-N 0 0 344.806 1.806 10 10 EDCERN CC(C)c1nnc2n1C[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181006755 442674192 /nfs/dbraw/zinc/67/41/92/442674192.db2.gz JYSWTJQZSUXRTK-GBVBUYCNSA-N 0 0 342.399 1.957 10 10 EDCERN COCCN1CCN(c2cc(OC)c(OC)cc2[N+](=O)[O-])C[C@H]1C ZINC000121555679 441731269 /nfs/dbraw/zinc/73/12/69/441731269.db2.gz ICCUFYLRGCSQNI-GFCCVEGCSA-N 0 0 339.392 1.769 10 10 EDCERN COc1ccc(O)c(CN2CCN([C@@H](C)c3nc(C)no3)CC2)c1 ZINC000180101182 442541575 /nfs/dbraw/zinc/54/15/75/442541575.db2.gz IOMUITVQVSSPHE-LBPRGKRZSA-N 0 0 332.404 1.971 10 10 EDCERN Cc1nc(C)n(C[C@@H]2CCCN(C(=O)c3cccc(O)c3O)C2)n1 ZINC000193074757 442710574 /nfs/dbraw/zinc/71/05/74/442710574.db2.gz MSVPKPOEBWAYAJ-CYBMUJFWSA-N 0 0 330.388 1.859 10 10 EDCERN CCc1nc2n(n1)C[C@@H](NC(=O)NCc1ccc(N(C)C)cc1)CC2 ZINC000114875425 596157768 /nfs/dbraw/zinc/15/77/68/596157768.db2.gz PBRYFUOIQOFMDX-AWEZNQCLSA-N 0 0 342.447 1.721 10 10 EDCERN CN(C)c1ccc(CNC(=O)N[C@@H]2CCCn3ncnc32)cc1F ZINC000177310680 529781714 /nfs/dbraw/zinc/78/17/14/529781714.db2.gz ZAKRTVITVXGQLE-CYBMUJFWSA-N 0 0 332.383 1.818 10 10 EDCERN C[C@@H](NC(N)=O)C(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000120079097 442004570 /nfs/dbraw/zinc/00/45/70/442004570.db2.gz FZMAWARSYGSCBU-CZUORRHYSA-N 0 0 348.447 1.317 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000181069051 442678911 /nfs/dbraw/zinc/67/89/11/442678911.db2.gz CYBDKBMFFGAZOD-LYKUJDHUSA-N 0 0 329.356 1.235 10 10 EDCERN Cc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)o1 ZINC000041077707 441631561 /nfs/dbraw/zinc/63/15/61/441631561.db2.gz GGCKEJIZUYJWPG-GQGQYVCHSA-N 0 0 338.370 1.209 10 10 EDCERN CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000179241474 442603360 /nfs/dbraw/zinc/60/33/60/442603360.db2.gz BFEJAWGJBJLPQC-INIZCTEOSA-N 0 0 330.432 1.707 10 10 EDCERN CCOc1cn(-c2ccc(N)cc2)nc1C(=O)N1CCN(C)CC1 ZINC000097673625 219045894 /nfs/dbraw/zinc/04/58/94/219045894.db2.gz UYSDUGCOIQBEIF-UHFFFAOYSA-N 0 0 329.404 1.241 10 10 EDCERN CN(C)c1ccc(CNC(=O)N2CC(NC(=O)C3CCC3)C2)cc1 ZINC000186477428 442541704 /nfs/dbraw/zinc/54/17/04/442541704.db2.gz ZOXCNALLFASLQN-UHFFFAOYSA-N 0 0 330.432 1.563 10 10 EDCERN O=C(NCc1ccc(N2CC=CC2)cc1)N[C@@H]1CCc2ncnn2C1 ZINC000155355734 442390509 /nfs/dbraw/zinc/39/05/09/442390509.db2.gz CIZPEWPTUFKISJ-OAHLLOKOSA-N 0 0 338.415 1.469 10 10 EDCERN Cc1nnc([C@@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109856 442542443 /nfs/dbraw/zinc/54/24/43/442542443.db2.gz JZIREPTYKQXNFI-KRWDZBQOSA-N 0 0 343.431 1.523 10 10 EDCERN COc1ccc(C(=O)NC2(OC)C(=O)c3ccccc3C2=O)cc1 ZINC000226297965 536738098 /nfs/dbraw/zinc/73/80/98/536738098.db2.gz CWGRQNMFTJNSKY-UHFFFAOYSA-N 0 0 325.320 1.847 10 10 EDCERN CN1C(=O)Cc2cc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)ccc21 ZINC000062575995 132805535 /nfs/dbraw/zinc/80/55/35/132805535.db2.gz IBZVDOFLXQEXBC-INIZCTEOSA-N 0 0 329.400 1.033 10 10 EDCERN Cc1nc2n(n1)CCC[C@H]2NC(=O)NCc1ccc(N(C)C)cc1 ZINC000081163623 441238195 /nfs/dbraw/zinc/23/81/95/441238195.db2.gz NZWKDTGMVXLEMD-OAHLLOKOSA-N 0 0 328.420 1.987 10 10 EDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCO[C@H](Cn2cccn2)C1 ZINC000181069036 442678725 /nfs/dbraw/zinc/67/87/25/442678725.db2.gz CYBDKBMFFGAZOD-KQIUPUNMSA-N 0 0 329.356 1.235 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N2CC(NC(C)=O)C2)cc1F ZINC000190053766 443051609 /nfs/dbraw/zinc/05/16/09/443051609.db2.gz DAPWXEAKVPOZIC-UHFFFAOYSA-N 0 0 336.411 1.702 10 10 EDCERN CN1CCO[C@H](CNC(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170922736 491004273 /nfs/dbraw/zinc/00/42/73/491004273.db2.gz KDKNTJLLNICZLO-QGZVFWFLSA-N 0 0 332.448 1.417 10 10 EDCERN CCc1nc2n(n1)CCC[C@H]2NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181180375 442683413 /nfs/dbraw/zinc/68/34/13/442683413.db2.gz MDJXHGOHBWKVBW-WAFBPQNNSA-N 0 0 328.372 1.916 10 10 EDCERN O=C(NCc1ccc(N2CC=CC2)cc1)N[C@@H]1CCCn2ncnc21 ZINC000177306586 237378784 /nfs/dbraw/zinc/37/87/84/237378784.db2.gz JNRYNEYSUYOHEB-MRXNPFEDSA-N 0 0 338.415 1.989 10 10 EDCERN CC(C)c1nnc2n1C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)CC2 ZINC000181006740 442674394 /nfs/dbraw/zinc/67/43/94/442674394.db2.gz JYSWTJQZSUXRTK-FLUIGGAXSA-N 0 0 342.399 1.957 10 10 EDCERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccccc1O ZINC000175311541 528806267 /nfs/dbraw/zinc/80/62/67/528806267.db2.gz CXZJIPZECYANDU-CQSZACIVSA-N 0 0 340.445 1.555 10 10 EDCERN CCNC(=O)c1coc(CN2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000034684283 132388457 /nfs/dbraw/zinc/38/84/57/132388457.db2.gz DLQBLVLPVQHPDS-UHFFFAOYSA-N 0 0 344.415 1.755 10 10 EDCERN Cc1nnc([C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109872 442543011 /nfs/dbraw/zinc/54/30/11/442543011.db2.gz JZIREPTYKQXNFI-QGZVFWFLSA-N 0 0 343.431 1.523 10 10 EDCERN CN(C)c1ccc(CNC(=O)N2CC(NC(=O)C3CC3)C2)cc1F ZINC000186644819 442581197 /nfs/dbraw/zinc/58/11/97/442581197.db2.gz QUVIKKTYWJONJQ-UHFFFAOYSA-N 0 0 334.395 1.312 10 10 EDCERN Cc1noc([C@H]2COCCN2Cc2ccc(N3CCOCC3)cc2)n1 ZINC000188481803 442755163 /nfs/dbraw/zinc/75/51/63/442755163.db2.gz WHRDTDYNMVUODU-QGZVFWFLSA-N 0 0 344.415 1.788 10 10 EDCERN CN1CCO[C@@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699521 529783789 /nfs/dbraw/zinc/78/37/89/529783789.db2.gz VKUMADSCORUDRL-KRWDZBQOSA-N 0 0 330.432 1.193 10 10 EDCERN Cc1ccc(C(=O)N[C@@H]2CCc3nc(C(C)C)nn3C2)c(O)c1O ZINC000182597050 442792863 /nfs/dbraw/zinc/79/28/63/442792863.db2.gz BMNQGUIVOBOAEB-LLVKDONJSA-N 0 0 330.388 1.866 10 10 EDCERN CC[C@H](O)C[NH+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000123513676 529701605 /nfs/dbraw/zinc/70/16/05/529701605.db2.gz PDUCJBFXDQJYMY-ZDUSSCGKSA-N 0 0 343.811 1.842 10 10 EDCERN CN1CCCc2cc(CNC(=O)N[C@H]3CCCn4ncnc43)ccc21 ZINC000177342955 442329959 /nfs/dbraw/zinc/32/99/59/442329959.db2.gz IFQHDXUTPPMWRH-HNNXBMFYSA-N 0 0 340.431 1.995 10 10 EDCERN Cc1ccc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)c(O)c1O ZINC000179484053 442463843 /nfs/dbraw/zinc/46/38/43/442463843.db2.gz HLKIICSNEXTRJE-UHFFFAOYSA-N 0 0 344.415 1.488 10 10 EDCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181180359 442683215 /nfs/dbraw/zinc/68/32/15/442683215.db2.gz MDJXHGOHBWKVBW-WMADIVHISA-N 0 0 328.372 1.916 10 10 EDCERN Cc1cc(C(=O)CN2C[C@@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733859 443069136 /nfs/dbraw/zinc/06/91/36/443069136.db2.gz CIHDPQGVNINGBC-SJORKVTESA-N 0 0 346.402 1.843 10 10 EDCERN c1cnn(C[C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)c1 ZINC000122219015 596240716 /nfs/dbraw/zinc/24/07/16/596240716.db2.gz AXMYNWGRJFAWDB-LJQANCHMSA-N 0 0 342.443 1.621 10 10 EDCERN O=C(NCc1ccc(N2CC=CC2)cc1)N[C@H]1CCCn2ncnc21 ZINC000177306601 237379124 /nfs/dbraw/zinc/37/91/24/237379124.db2.gz JNRYNEYSUYOHEB-INIZCTEOSA-N 0 0 338.415 1.989 10 10 EDCERN COc1ccc(O)c(CN2CCN([C@H](C)c3nc(C)no3)CC2)c1 ZINC000180101161 442541607 /nfs/dbraw/zinc/54/16/07/442541607.db2.gz IOMUITVQVSSPHE-GFCCVEGCSA-N 0 0 332.404 1.971 10 10 EDCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCCn3ncnc32)cc1F ZINC000177310697 529781884 /nfs/dbraw/zinc/78/18/84/529781884.db2.gz ZAKRTVITVXGQLE-ZDUSSCGKSA-N 0 0 332.383 1.818 10 10 EDCERN CC(=O)c1cc(F)cc(CN2CCO[C@H](c3nnc(C)[nH]3)C2)c1O ZINC000175742987 527209882 /nfs/dbraw/zinc/20/98/82/527209882.db2.gz KUOFGHFZVPMVRM-AWEZNQCLSA-N 0 0 334.351 1.734 10 10 EDCERN C[C@@H](OC(=O)C(C)(C)C)OC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 ZINC000095628828 201373614 /nfs/dbraw/zinc/37/36/14/201373614.db2.gz IFDYIWPAJKYNTO-BTDLBPIBSA-N 0 0 339.388 1.836 10 10 EDCERN CN1CCCc2cc(CNC(=O)N[C@@H]3CCCn4ncnc43)ccc21 ZINC000177342940 442330146 /nfs/dbraw/zinc/33/01/46/442330146.db2.gz IFQHDXUTPPMWRH-OAHLLOKOSA-N 0 0 340.431 1.995 10 10 EDCERN Cc1cc(C(=O)CN2C[C@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733838 443069203 /nfs/dbraw/zinc/06/92/03/443069203.db2.gz CIHDPQGVNINGBC-IAGOWNOFSA-N 0 0 346.402 1.843 10 10 EDCERN Cc1cc(C(=O)N[C@@H]2CCc3ncnn3C2)c(C)n1-c1ccccn1 ZINC000112651326 237125834 /nfs/dbraw/zinc/12/58/34/237125834.db2.gz AHHOLRPMIGEKKK-CQSZACIVSA-N 0 0 336.399 1.825 10 10 EDCERN O=C(OCc1ccc(O)c(O)c1)[C@@H]1NCCc2cc(O)c(O)cc21 ZINC000090624586 201371748 /nfs/dbraw/zinc/37/17/48/201371748.db2.gz DVRWARBRQNDOAJ-MRXNPFEDSA-N 0 0 331.324 1.439 10 10 EDCERN COc1ccc(N2CCN(C(=O)CN3[C@H](C)COC[C@@H]3C)CC2)cc1 ZINC000077365668 441764083 /nfs/dbraw/zinc/76/40/83/441764083.db2.gz WZEBKWYRFQNXEP-IYBDPMFKSA-N 0 0 347.459 1.453 10 10 EDCERN Cc1cnn(C[C@@H]2CN(Cc3cc4c(cc3O)OCO4)CCO2)c1 ZINC000112071921 237120102 /nfs/dbraw/zinc/12/01/02/237120102.db2.gz PRJIWRJFWWYNKI-AWEZNQCLSA-N 0 0 331.372 1.527 10 10 EDCERN C[C@@H](NC(N)=O)C(=O)N(Cc1ccc(N(C)C)cc1)C[C@@H]1CCCO1 ZINC000120078843 442004455 /nfs/dbraw/zinc/00/44/55/442004455.db2.gz FZMAWARSYGSCBU-CJNGLKHVSA-N 0 0 348.447 1.317 10 10 EDCERN C[NH+](C)C[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000128196508 442251115 /nfs/dbraw/zinc/25/11/15/442251115.db2.gz CTMXBHOUBNBTIG-GFCCVEGCSA-N 0 0 329.784 1.716 10 10 EDCERN Cn1cc(CN2CCCN(C(=O)c3cccc(O)c3O)CC2)cn1 ZINC000187075860 442651382 /nfs/dbraw/zinc/65/13/82/442651382.db2.gz ZHONQBQKOUPTOI-UHFFFAOYSA-N 0 0 330.388 1.179 10 10 EDCERN O=C(NC1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)C1)C1CC1 ZINC000187229684 442662556 /nfs/dbraw/zinc/66/25/56/442662556.db2.gz PYDXRLBPZOIPOT-UHFFFAOYSA-N 0 0 340.427 1.483 10 10 EDCERN CN1CCO[C@@H](CNC(=O)NCc2ccc3c(c2)CCCN3C)C1 ZINC000104798804 441210646 /nfs/dbraw/zinc/21/06/46/441210646.db2.gz FNPRSDQGXWIWBK-INIZCTEOSA-N 0 0 332.448 1.199 10 10 EDCERN CN(C)c1ccc(CNC(=O)N2CCC[C@H](n3cncn3)C2)cc1 ZINC000173304997 441708590 /nfs/dbraw/zinc/70/85/90/441708590.db2.gz WZUUYZBQZRZTEM-INIZCTEOSA-N 0 0 328.420 1.891 10 10 EDCERN CCn1c(-c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2CC ZINC000154527900 442344453 /nfs/dbraw/zinc/34/44/53/442344453.db2.gz XAWNFCKIIOMIGR-UHFFFAOYSA-N 0 0 327.388 1.659 10 10 EDCERN CS(=O)(=O)Nc1ccc(NS(=O)(=O)N2CCCCCC2)cc1 ZINC000069845404 203056414 /nfs/dbraw/zinc/05/64/14/203056414.db2.gz WLHGJKBCBPPCLJ-UHFFFAOYSA-N 0 0 347.462 1.591 10 10 EDCERN CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000019858350 279069731 /nfs/dbraw/zinc/06/97/31/279069731.db2.gz FWXFFGWGMHQQTN-MOROJQBDSA-N 0 0 346.383 1.137 10 10 EDCERN Cc1noc([C@H](C)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)n1 ZINC000152647640 442234611 /nfs/dbraw/zinc/23/46/11/442234611.db2.gz CDMYZPRUXBLONW-NSHDSACASA-N 0 0 346.387 1.691 10 10 EDCERN COc1cccc(CNC(=O)N[C@H](C)c2nnc3n2CCCC3)c1O ZINC000121441771 441707202 /nfs/dbraw/zinc/70/72/02/441707202.db2.gz OXTUCMXDTDMGJA-LLVKDONJSA-N 0 0 345.403 1.889 10 10 EDCERN COc1ccc(O)c(CNC(=O)N[C@H](C)c2nnc3n2CCCC3)c1 ZINC000140594582 441841460 /nfs/dbraw/zinc/84/14/60/441841460.db2.gz OYMHTNILKLGWFM-LLVKDONJSA-N 0 0 345.403 1.889 10 10 EDCERN C[C@@H](O)C[N@@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1C ZINC000120600587 442101972 /nfs/dbraw/zinc/10/19/72/442101972.db2.gz OETNQIVJTMWVJP-WDEREUQCSA-N 0 0 343.811 1.841 10 10 EDCERN CC[C@@H](O)CN1CCN(C(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000155532452 442406308 /nfs/dbraw/zinc/40/63/08/442406308.db2.gz DVBSJWQWMCBYAH-QGZVFWFLSA-N 0 0 334.464 1.351 10 10 EDCERN CCN(CC)c1ccc(CNC(=O)N2CCCNC(=O)[C@@H]2C)cc1 ZINC000191255811 443266545 /nfs/dbraw/zinc/26/65/45/443266545.db2.gz RFDKQFCGCPJGOP-AWEZNQCLSA-N 0 0 332.448 1.953 10 10 EDCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161340162 441987491 /nfs/dbraw/zinc/98/74/91/441987491.db2.gz YLFDAOITTDLUNN-HNNXBMFYSA-N 0 0 342.447 1.891 10 10 EDCERN CC(=O)N[C@@H]1CCCN(C(=O)NCCCSc2nccs2)C1 ZINC000154629504 697126543 /nfs/dbraw/zinc/12/65/43/697126543.db2.gz RMMTUAIWEVPCOL-GFCCVEGCSA-N 0 0 342.490 1.935 10 10 EDCERN CN1CCCc2cc(CNC(=O)N[C@@H]3CCc4ncnn4C3)ccc21 ZINC000112746910 530065847 /nfs/dbraw/zinc/06/58/47/530065847.db2.gz BPHKLEXRGBQGLT-OAHLLOKOSA-N 0 0 340.431 1.475 10 10 EDCERN CN1c2ccc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)cc2CCC1=O ZINC000062575702 132805826 /nfs/dbraw/zinc/80/58/26/132805826.db2.gz KSMGAWFWBVGBFB-KRWDZBQOSA-N 0 0 343.427 1.423 10 10 EDCERN CN(C)c1ccc(CNC(=O)N2CCC[C@@H](n3cncn3)C2)cc1 ZINC000173305009 441708729 /nfs/dbraw/zinc/70/87/29/441708729.db2.gz WZUUYZBQZRZTEM-MRXNPFEDSA-N 0 0 328.420 1.891 10 10 EDCERN COc1ccc(N2CN=c3sc(=Cc4ccco4)c(=O)n3C2)cc1 ZINC000254624970 443076731 /nfs/dbraw/zinc/07/67/31/443076731.db2.gz UERNNVQEZNZMIJ-UHFFFAOYSA-N 0 0 341.392 1.395 10 10 EDCERN Cc1ccc(C(=O)N2CCC(N(C)c3cccnn3)CC2)c(O)c1O ZINC000179502599 442468722 /nfs/dbraw/zinc/46/87/22/442468722.db2.gz CKFGDWQFEZHFCR-UHFFFAOYSA-N 0 0 342.399 1.937 10 10 EDCERN C[C@@H](CNC(=O)NCc1ccc(N2CC=CC2)cc1)N1CCOCC1 ZINC000125393899 533970570 /nfs/dbraw/zinc/97/05/70/533970570.db2.gz 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CC[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1C[C@@H](C)O ZINC000181133358 442681324 /nfs/dbraw/zinc/68/13/24/442681324.db2.gz DKMFXTAGDICOQI-RLWBPUTGSA-N 0 0 334.416 1.415 10 10 EDCERN Cc1ccc(N2CCCN(C(=O)c3cccc(O)c3O)CC2)nn1 ZINC000188481996 442755249 /nfs/dbraw/zinc/75/52/49/442755249.db2.gz YDYPDMFIQOXZQR-UHFFFAOYSA-N 0 0 328.372 1.549 10 10 EDCERN CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161251190 441976876 /nfs/dbraw/zinc/97/68/76/441976876.db2.gz QPFUIDXCWJGCJX-CQSZACIVSA-N 0 0 329.404 1.920 10 10 EDCERN