smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2CCCN2C(=O)CSc2nccs2)cc1 ZINC000055007713 1028254961 /nfs/dbraw/zinc/25/49/61/1028254961.db2.gz XKMCBUSENFLYEU-CQSZACIVSA-N 0 0 334.466 3.608 10 10 EHCERN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@@H]12)c1cc(Br)cc(F)c1[O-] ZINC000251697199 1029146531 /nfs/dbraw/zinc/14/65/31/1029146531.db2.gz JTCCMRGNQKDESM-IQDGUBICSA-N 0 0 344.224 3.512 10 10 EHCERN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1cccc(Cl)c1 ZINC000005701126 201660545 /nfs/dbraw/zinc/66/05/45/201660545.db2.gz URFTYQCGYIEEIK-OQLLNIDSSA-N 0 0 333.815 3.669 10 10 EHCERN CN(Cc1csc(Br)c1)C(=O)Nc1ccc(N)cc1 ZINC000042366284 204089827 /nfs/dbraw/zinc/08/98/27/204089827.db2.gz NTWVBCODHIDCMI-UHFFFAOYSA-N 0 0 340.246 3.757 10 10 EHCERN Cc1cccc(CN[C@@H](c2ncon2)c2ccc(Cl)cc2)c1O ZINC000182673327 1032117735 /nfs/dbraw/zinc/11/77/35/1032117735.db2.gz COTMWHUQJHBYEG-OAHLLOKOSA-N 0 0 329.787 3.616 10 10 EHCERN COc1ccc([C@H](N[C@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403815 1032167305 /nfs/dbraw/zinc/16/73/05/1032167305.db2.gz SRKXMXUZQICZOC-KUHUBIRLSA-N 0 0 337.423 3.575 10 10 EHCERN Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(F)cc3[O-])CC2)n1 ZINC000185477676 1032402204 /nfs/dbraw/zinc/40/22/04/1032402204.db2.gz YAKRLFHLPQEYCP-AWEZNQCLSA-N 0 0 329.419 3.554 10 10 EHCERN Cc1cc(C)cc([C@H]2CCN(C(=O)/C=C\c3ccc(O)c(O)c3)C2)c1 ZINC000588432160 1021983497 /nfs/dbraw/zinc/98/34/97/1021983497.db2.gz YGFRDMXRZPHJEO-AATOQMJSSA-N 0 0 337.419 3.744 10 10 EHCERN Cc1cccnc1/C=C\C(=O)Nc1ccc2nc(N(C)C)ccc2c1 ZINC000588452379 1023023157 /nfs/dbraw/zinc/02/31/57/1023023157.db2.gz RDGUPJMVAOGXTD-LUAWRHEFSA-N 0 0 332.407 3.656 10 10 EHCERN CCOc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1OCC ZINC000033561526 202266738 /nfs/dbraw/zinc/26/67/38/202266738.db2.gz XJAHEODUQUPNKP-VBKFSLOCSA-N 0 0 346.452 3.550 10 10 EHCERN CC[C@H](Nc1ccc(C(N)=O)cc1)c1cc(Br)ccc1O ZINC000019911519 212082859 /nfs/dbraw/zinc/08/28/59/212082859.db2.gz BIVOLOXYMVPPCN-AWEZNQCLSA-N 0 0 349.228 3.817 10 10 EHCERN COc1ccc(O)c([C@@H](C)NCc2ncc(-c3ccccc3)cn2)c1 ZINC000186060985 1035573555 /nfs/dbraw/zinc/57/35/55/1035573555.db2.gz ZYAMCULMTVJJQE-CQSZACIVSA-N 0 0 335.407 3.709 10 10 EHCERN O=C1N=C(Nc2ccc3c(c2)OCO3)SC1=CC=Cc1ccco1 ZINC000027230172 202152903 /nfs/dbraw/zinc/15/29/03/202152903.db2.gz PPOQREZYJYWMDR-FFBKCXOWSA-N 0 0 340.360 3.647 10 10 EHCERN CCC[C@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003615761 201360610 /nfs/dbraw/zinc/36/06/10/201360610.db2.gz HHEAOHFAVWGTJI-SNVBAGLBSA-N 0 0 330.272 3.983 10 10 EHCERN CCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CC)SC1=S ZINC000100325878 201387114 /nfs/dbraw/zinc/38/71/14/201387114.db2.gz YAORVROFPFPJJU-ZKLMZBBOSA-N 0 0 332.450 3.511 10 10 EHCERN COc1cc(Cl)cc(CN2CCO[C@H](c3ccc(C)o3)C2)c1O ZINC000184701567 1032319384 /nfs/dbraw/zinc/31/93/84/1032319384.db2.gz QVKMVQFOZZTFLK-INIZCTEOSA-N 0 0 337.803 3.529 10 10 EHCERN Cc1nnc([C@H](N[C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324202 1032394276 /nfs/dbraw/zinc/39/42/76/1032394276.db2.gz IZHLYXCFUTZIDG-APPDUMDISA-N 0 0 342.830 3.912 10 10 EHCERN Cc1cc(NS(=O)(=O)/C=C\c2ccc(F)cc2)c(C)c(C)c1O ZINC000588512278 1025817883 /nfs/dbraw/zinc/81/78/83/1025817883.db2.gz QZFXYWTVOUULEZ-HJWRWDBZSA-N 0 0 335.400 3.869 10 10 EHCERN Cc1nc([C@H](NCc2cc(Cl)ccc2O)c2ccccc2F)no1 ZINC000114773559 1029746137 /nfs/dbraw/zinc/74/61/37/1029746137.db2.gz ZRPGKIPNYHNZCL-MRXNPFEDSA-N 0 0 347.777 3.755 10 10 EHCERN C[C@@H]([NH2+]Cc1ccc(-n2ccnc2)c(F)c1)c1ccc(F)c(F)c1[O-] ZINC000191219602 1036350202 /nfs/dbraw/zinc/35/02/02/1036350202.db2.gz OLFDALXAKSMDLJ-LLVKDONJSA-N 0 0 347.340 3.846 10 10 EHCERN Oc1c([C@@H](Nc2ccccn2)c2ccccn2)ccc2cccnc21 ZINC000019843009 202024074 /nfs/dbraw/zinc/02/40/74/202024074.db2.gz ODYWXTWUNZPEGJ-LJQANCHMSA-N 0 0 328.375 3.932 10 10 EHCERN Cc1ccc(-c2ccc(F)cc2)n1-c1ccc(S(C)(=O)=O)cc1 ZINC000029391890 201388559 /nfs/dbraw/zinc/38/85/59/201388559.db2.gz ZPBAXSZKIYTVQU-UHFFFAOYSA-N 0 0 329.396 3.995 10 10 EHCERN COC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3 ZINC000000521626 201482630 /nfs/dbraw/zinc/48/26/30/201482630.db2.gz KZWWZRYOFJNZHM-UHFFFAOYSA-N 0 0 328.393 3.804 10 10 EHCERN COc1ccc([C@@H](N[C@@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403827 1032169014 /nfs/dbraw/zinc/16/90/14/1032169014.db2.gz SRKXMXUZQICZOC-IFXJQAMLSA-N 0 0 337.423 3.575 10 10 EHCERN CCNc1ccc(Cl)cc1NC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588407188 1020683890 /nfs/dbraw/zinc/68/38/90/1020683890.db2.gz CSPYUDJEBVGBHU-YWEYNIOJSA-N 0 0 332.787 3.835 10 10 EHCERN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@H]12)c1cc(Br)cc(F)c1[O-] ZINC000187289199 1035801543 /nfs/dbraw/zinc/80/15/43/1035801543.db2.gz JTCCMRGNQKDESM-OUJOLJPFSA-N 0 0 344.224 3.512 10 10 EHCERN C[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(N)cc1 ZINC000038001333 202079938 /nfs/dbraw/zinc/07/99/38/202079938.db2.gz FMMFSKJOBAMWAP-SECBINFHSA-N 0 0 325.195 3.982 10 10 EHCERN CCc1cc2c(=O)c(-c3ccc(F)cc3)coc2c(C[NH+](C)C)c1[O-] ZINC000003210622 563476853 /nfs/dbraw/zinc/47/68/53/563476853.db2.gz SUSMMKUUAZQGNA-UHFFFAOYSA-N 0 0 341.382 3.929 10 10 EHCERN COc1ccccc1/C=C\CN(C)c1cc(OC)c(OC)c(OC)c1 ZINC000588412047 1020913064 /nfs/dbraw/zinc/91/30/64/1020913064.db2.gz HKZJGKJAFVXJOM-NTMALXAHSA-N 0 0 343.423 3.871 10 10 EHCERN C[C@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187795949 1035861075 /nfs/dbraw/zinc/86/10/75/1035861075.db2.gz RKFNNLGSDINJPC-RYUDHWBXSA-N 0 0 344.365 3.663 10 10 EHCERN COc1ccc(O)c([C@@H](C)NC(=O)Nc2cccc([C@@H](C)OC)c2)c1 ZINC000103586357 1134773417 /nfs/dbraw/zinc/77/34/17/1134773417.db2.gz CWMJWAPZXAUUOG-CHWSQXEVSA-N 0 0 344.411 3.991 10 10 EHCERN CCC[C@@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003615758 201360685 /nfs/dbraw/zinc/36/06/85/201360685.db2.gz HHEAOHFAVWGTJI-JTQLQIEISA-N 0 0 330.272 3.983 10 10 EHCERN COC(=O)CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000005481986 201652960 /nfs/dbraw/zinc/65/29/60/201652960.db2.gz YIQCZANOCUWAAJ-GXDHUFHOSA-N 0 0 349.477 3.574 10 10 EHCERN Cc1ccc(/C=C2/SC(=S)N(C[NH+]3CCCCCC3)C2=O)o1 ZINC000058981532 563947481 /nfs/dbraw/zinc/94/74/81/563947481.db2.gz RFKWBZYVNHTGIR-GXDHUFHOSA-N 0 0 336.482 3.623 10 10 EHCERN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2cc(O)c(O)cc2c1 ZINC000033606607 202268212 /nfs/dbraw/zinc/26/82/12/202268212.db2.gz BDZFZYIJGYTQJF-UHFFFAOYSA-N 0 0 349.795 3.705 10 10 EHCERN Cc1[n-]n(C2CCCCC2)c(=O)c1N=Nc1cccc([N+](C)(C)C)c1 ZINC000725406281 717188880 /nfs/dbraw/zinc/18/88/80/717188880.db2.gz YDNQDVBLYQRSFT-GOSISDBHSA-N 0 0 342.467 3.886 10 10 EHCERN CCCOc1ccc(CNc2cccc3c2OCC[C@@H]3O)c(O)c1 ZINC000184065637 1032268016 /nfs/dbraw/zinc/26/80/16/1032268016.db2.gz CGIUKRIQVZKWOU-KRWDZBQOSA-N 0 0 329.396 3.609 10 10 EHCERN Cc1ccc(C[C@H](C)N(C)C(=O)/C=C\c2ccc(O)c(O)c2)cc1 ZINC000588407144 1020683336 /nfs/dbraw/zinc/68/33/36/1020683336.db2.gz GYUZNMVFTUIGSQ-KLQCNHIUSA-N 0 0 325.408 3.509 10 10 EHCERN Cc1ncc(/C=C/C(=O)N2CC3(CCOCC3)c3ccccc32)s1 ZINC000189839578 1036152444 /nfs/dbraw/zinc/15/24/44/1036152444.db2.gz ONTAYDOAZKQNID-VOTSOKGWSA-N 0 0 340.448 3.560 10 10 EHCERN COc1ccc(O)c([C@H](C)NC(=O)Nc2cccc([C@H](C)OC)c2)c1 ZINC000103586345 1134773578 /nfs/dbraw/zinc/77/35/78/1134773578.db2.gz CWMJWAPZXAUUOG-STQMWFEESA-N 0 0 344.411 3.991 10 10 EHCERN Nc1ccc(Cc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000019772017 202019866 /nfs/dbraw/zinc/01/98/66/202019866.db2.gz BIEVCXBXIHOLCB-UHFFFAOYSA-N 0 0 330.185 3.672 10 10 EHCERN C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(N)cc1 ZINC000038001332 202080022 /nfs/dbraw/zinc/08/00/22/202080022.db2.gz FMMFSKJOBAMWAP-VIFPVBQESA-N 0 0 325.195 3.982 10 10 EHCERN COc1cccc(-c2ccc(O)c(CN(C)[C@H](C)c3ccon3)c2)n1 ZINC000014971309 563769122 /nfs/dbraw/zinc/76/91/22/563769122.db2.gz MSEHSPKEUAFBDI-CYBMUJFWSA-N 0 0 339.395 3.644 10 10 EHCERN Cc1nn(C(C)C)cc1NCc1cc(Br)cc(F)c1O ZINC000725242654 563975071 /nfs/dbraw/zinc/97/50/71/563975071.db2.gz QHJARQQJIIPIRS-UHFFFAOYSA-N 0 0 342.212 3.992 10 10 EHCERN Cc1cc(Cl)cc(CNc2ccc3c(c2)CN(C)C(=O)N3)c1O ZINC000187471018 1035827065 /nfs/dbraw/zinc/82/70/65/1035827065.db2.gz GHEVXLJPSCESNC-UHFFFAOYSA-N 0 0 331.803 3.943 10 10 EHCERN O=C(/C=C\c1ccco1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000033456626 202262158 /nfs/dbraw/zinc/26/21/58/202262158.db2.gz NPUCYDRZVOPHLX-KHPPLWFESA-N 0 0 343.338 3.707 10 10 EHCERN Cc1nn(C)cc1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000002787037 201544827 /nfs/dbraw/zinc/54/48/27/201544827.db2.gz PXUFNLKJDSMICF-CDCQXCROSA-N 0 0 343.477 3.691 10 10 EHCERN CCS(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc32)c1 ZINC000011615881 211226263 /nfs/dbraw/zinc/22/62/63/211226263.db2.gz BHQQJQGBBBTTAI-UHFFFAOYSA-N 0 0 343.404 3.680 10 10 EHCERN COc1ccc([C@@H](N[C@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403843 1032167973 /nfs/dbraw/zinc/16/79/73/1032167973.db2.gz SRKXMXUZQICZOC-AUUYWEPGSA-N 0 0 337.423 3.575 10 10 EHCERN Cc1cc(Cl)cc(CN2CCn3c(C(C)C)nnc3[C@@H]2C)c1O ZINC000188444989 1035936139 /nfs/dbraw/zinc/93/61/39/1035936139.db2.gz HBPLWGGYLPIGQC-LBPRGKRZSA-N 0 0 334.851 3.646 10 10 EHCERN Cc1cccc(N2CCC([NH2+]Cc3c([O-])ccc(Cl)c3F)CC2)n1 ZINC000191103442 1036337983 /nfs/dbraw/zinc/33/79/83/1036337983.db2.gz FOYLYMMKBSAMHA-UHFFFAOYSA-N 0 0 349.837 3.647 10 10 EHCERN c1[nH]nc(-c2cccnc2)c1CN1CC2(CCOCC2)c2ccccc21 ZINC000191616589 564001998 /nfs/dbraw/zinc/00/19/98/564001998.db2.gz TUWAPCPQZHCKPJ-UHFFFAOYSA-N 0 0 346.434 3.540 10 10 EHCERN O=C(NCCCn1ccnn1)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000588430576 1021894123 /nfs/dbraw/zinc/89/41/23/1021894123.db2.gz AQLBATQUGDOIHD-UHFFFAOYSA-N 0 0 349.398 3.905 10 10 EHCERN Cc1cc(C(=O)N2CCC(c3cc[nH]n3)CC2)c(C)n1-c1ccccc1 ZINC000125392350 1038319959 /nfs/dbraw/zinc/31/99/59/1038319959.db2.gz XGQJEXZGEMFVOQ-UHFFFAOYSA-N 0 0 348.450 3.837 10 10 EHCERN CC(=O)c1cc(F)cc(CN2CCC[C@H]2c2csc(C)n2)c1O ZINC000189832191 1140366264 /nfs/dbraw/zinc/36/62/64/1140366264.db2.gz FENJUSJZSTYSGY-INIZCTEOSA-N 0 0 334.416 3.836 10 10 EHCERN Cc1nnc([C@@H](N[C@@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324220 1032394132 /nfs/dbraw/zinc/39/41/32/1032394132.db2.gz IZHLYXCFUTZIDG-GTNSWQLSSA-N 0 0 342.830 3.912 10 10 EHCERN Cn1cnc(-c2cccc(NCc3c(O)ccc4ccccc43)c2)n1 ZINC000153546898 1028134985 /nfs/dbraw/zinc/13/49/85/1028134985.db2.gz PNRWPZPHCVCDKJ-UHFFFAOYSA-N 0 0 330.391 3.953 10 10 EHCERN COc1cccc(CNC(=O)c2ccc(-c3ccc(F)cc3)o2)c1O ZINC000105653089 1135958950 /nfs/dbraw/zinc/95/89/50/1135958950.db2.gz LTCIVEVFCLDLIY-UHFFFAOYSA-N 0 0 341.338 3.730 10 10 EHCERN Cc1c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cnn1C ZINC000002798473 201546428 /nfs/dbraw/zinc/54/64/28/201546428.db2.gz BGUPLCQLHDVTHY-ZENNRRHLSA-N 0 0 343.477 3.691 10 10 EHCERN Cc1c(NC(=O)/C=C\c2ccc(O)c(O)c2)sc2c1CCCC2 ZINC000588407041 1020685155 /nfs/dbraw/zinc/68/51/55/1020685155.db2.gz OSZKKXUTLIXWTD-CLFYSBASSA-N 0 0 329.421 3.998 10 10 EHCERN COc1ccc(O)c([C@@H](C)Nc2ccc3c(c2)CN(C)C(=O)N3)c1 ZINC000186548287 1035657825 /nfs/dbraw/zinc/65/78/25/1035657825.db2.gz URZNWGIGFPBIPH-LLVKDONJSA-N 0 0 327.384 3.551 10 10 EHCERN Cc1ccc(Br)cc1NC(=O)CCc1ccc(N)cc1 ZINC000038051742 202093457 /nfs/dbraw/zinc/09/34/57/202093457.db2.gz AFNKQZKNGHLSPY-UHFFFAOYSA-N 0 0 333.229 3.911 10 10 EHCERN Cc1nn(C)cc1/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000035678214 202308065 /nfs/dbraw/zinc/30/80/65/202308065.db2.gz PQHUVIRKYOCRNQ-UYRXBGFRSA-N 0 0 342.402 3.563 10 10 EHCERN Cc1cc(Cl)cc(CN2CCn3c(C(C)C)nnc3[C@H]2C)c1O ZINC000188445014 1035935848 /nfs/dbraw/zinc/93/58/48/1035935848.db2.gz HBPLWGGYLPIGQC-GFCCVEGCSA-N 0 0 334.851 3.646 10 10 EHCERN COc1ccc(-c2coc3c(C)c([O-])c(C[NH+](C)C)cc3c2=O)cc1 ZINC000094993463 218271435 /nfs/dbraw/zinc/27/14/35/218271435.db2.gz HBFPFMBBVQQTLD-UHFFFAOYSA-N 0 0 339.391 3.544 10 10 EHCERN Cc1cc(C)cc([C@@H]2CCN(C(=O)/C=C\c3ccc(O)c(O)c3)C2)c1 ZINC000588432161 1021983332 /nfs/dbraw/zinc/98/33/32/1021983332.db2.gz YGFRDMXRZPHJEO-XQDHMALISA-N 0 0 337.419 3.744 10 10 EHCERN Cc1cccnc1/C=C\C(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000588455638 1023071952 /nfs/dbraw/zinc/07/19/52/1023071952.db2.gz PDUNJTHBFNEWJU-KHPPLWFESA-N 0 0 348.402 3.931 10 10 EHCERN Cc1ccc(N2CCC([NH2+]Cc3c([O-])ccc(Cl)c3F)CC2)nc1 ZINC000191183875 1036325374 /nfs/dbraw/zinc/32/53/74/1036325374.db2.gz UYYUYGYTLIFSCK-UHFFFAOYSA-N 0 0 349.837 3.647 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755159 1035857299 /nfs/dbraw/zinc/85/72/99/1035857299.db2.gz JAVHDMXFVLWGLQ-GXFFZTMASA-N 0 0 336.386 3.571 10 10 EHCERN Cc1nnc([C@H](N[C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509429 1042735915 /nfs/dbraw/zinc/73/59/15/1042735915.db2.gz VYNFEHHLTKFFBC-AUUYWEPGSA-N 0 0 335.455 3.619 10 10 EHCERN CN(C)C(=O)OC1=CC=CN(C)/C1=C/N=NC(=O)Nc1ccccc1 ZINC000669678961 564092927 /nfs/dbraw/zinc/09/29/27/564092927.db2.gz IQGJWFFWATWNCB-BRXGSZSSSA-N 0 0 341.371 3.553 10 10 EHCERN Cc1nnc([C@@H](N[C@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324253 1032393619 /nfs/dbraw/zinc/39/36/19/1032393619.db2.gz IZHLYXCFUTZIDG-DIFFPNOSSA-N 0 0 342.830 3.912 10 10 EHCERN Cc1nnnn1-c1cccc(N[C@H](C)c2cc(Cl)ccc2O)c1 ZINC000186420457 1035629962 /nfs/dbraw/zinc/62/99/62/1035629962.db2.gz ZBVFXFXINSYFEG-SNVBAGLBSA-N 0 0 329.791 3.503 10 10 EHCERN CCOc1ccccc1-c1nc(COc2cccnc2N)c(C)o1 ZINC000067696853 215188942 /nfs/dbraw/zinc/18/89/42/215188942.db2.gz MKBDITQBMVZKNK-UHFFFAOYSA-N 0 0 325.368 3.605 10 10 EHCERN COc1cc(CNc2ccc(O)cc2)cc(Br)c1OC ZINC000037132164 213134505 /nfs/dbraw/zinc/13/45/05/213134505.db2.gz HTLLYONIYRTDRN-UHFFFAOYSA-N 0 0 338.201 3.784 10 10 EHCERN Cc1cccc(CN[C@H](c2ncon2)c2ccc(Cl)cc2)c1O ZINC000182673307 1032118147 /nfs/dbraw/zinc/11/81/47/1032118147.db2.gz COTMWHUQJHBYEG-HNNXBMFYSA-N 0 0 329.787 3.616 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755178 1035855763 /nfs/dbraw/zinc/85/57/63/1035855763.db2.gz JAVHDMXFVLWGLQ-MFKMUULPSA-N 0 0 336.386 3.571 10 10 EHCERN Cc1nc([C@@H]2CCCN2Cc2ccc(N3CCOCC3)cc2)cs1 ZINC000189921023 1036162801 /nfs/dbraw/zinc/16/28/01/1036162801.db2.gz SFJRPHHIPRJZEW-IBGZPJMESA-N 0 0 343.496 3.625 10 10 EHCERN O=C1C(=CNc2ccc(Cl)cc2)C=NN1c1cccc(Cl)n1 ZINC000100401412 219098087 /nfs/dbraw/zinc/09/80/87/219098087.db2.gz GLVSNLIXWFTYMG-CSKARUKUSA-N 0 0 333.178 3.717 10 10 EHCERN Cc1cccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)c1 ZINC000021729846 212245793 /nfs/dbraw/zinc/24/57/93/212245793.db2.gz HLCGPTOZSNTXAI-UHFFFAOYSA-N 0 0 331.379 3.539 10 10 EHCERN COc1ccc(N(CC(=O)Nc2ccccc2OC)C(C)C)cc1F ZINC000101567556 1135354595 /nfs/dbraw/zinc/35/45/95/1135354595.db2.gz KPSHHSAGRCVIGH-UHFFFAOYSA-N 0 0 346.402 3.696 10 10 EHCERN Cc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)nn1C ZINC000035678326 213045476 /nfs/dbraw/zinc/04/54/76/213045476.db2.gz INYDEZHBTIKBOK-RGEXLXHISA-N 0 0 342.402 3.563 10 10 EHCERN COc1cc(Cl)cc(CN2CCO[C@@H](c3ccc(C)o3)C2)c1O ZINC000184701584 1032320656 /nfs/dbraw/zinc/32/06/56/1032320656.db2.gz QVKMVQFOZZTFLK-MRXNPFEDSA-N 0 0 337.803 3.529 10 10 EHCERN CC(C)Oc1ccc(F)cc1NC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588404178 1020588291 /nfs/dbraw/zinc/58/82/91/1020588291.db2.gz ZFHYLLLIMPIKCT-YWEYNIOJSA-N 0 0 331.343 3.676 10 10 EHCERN Cc1ccc(C[C@@H](C)N(C)C(=O)/C=C\c2ccc(O)c(O)c2)cc1 ZINC000588407145 1020683324 /nfs/dbraw/zinc/68/33/24/1020683324.db2.gz GYUZNMVFTUIGSQ-ZHUYAKLQSA-N 0 0 325.408 3.509 10 10 EHCERN Cc1ccc(/C=C\CC(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)cc1 ZINC000588432650 1022003294 /nfs/dbraw/zinc/00/32/94/1022003294.db2.gz GLBWKTNNJIJMFI-JZIMQPMSSA-N 0 0 325.408 3.557 10 10 EHCERN O=C1CC[C@@H]2CN(Cc3c[nH]nc3-c3cccnc3)c3cccc1c32 ZINC000185629607 1035503742 /nfs/dbraw/zinc/50/37/42/1035503742.db2.gz DOKIJSOOTCQUKD-CQSZACIVSA-N 0 0 330.391 3.552 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755141 1035855338 /nfs/dbraw/zinc/85/53/38/1035855338.db2.gz JAVHDMXFVLWGLQ-GWCFXTLKSA-N 0 0 336.386 3.571 10 10 EHCERN FC(F)Oc1ccc2c(c1)CCCN2Cc1nc(-c2ccoc2)no1 ZINC000105608399 1135957518 /nfs/dbraw/zinc/95/75/18/1135957518.db2.gz XDWIGROWHPRXDE-UHFFFAOYSA-N 0 0 347.321 3.884 10 10 EHCERN O=C1/C(=C\c2ccc([N+](=O)[O-])o2)SC(=S)N1Cc1ccccc1 ZINC000020522424 212143371 /nfs/dbraw/zinc/14/33/71/212143371.db2.gz JXRXGCSSYOEQGJ-XYOKQWHBSA-N 0 0 346.389 3.589 10 10 EHCERN Cc1nnc([C@H](N[C@H](C)c2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000185324234 1032392923 /nfs/dbraw/zinc/39/29/23/1032392923.db2.gz IZHLYXCFUTZIDG-PIGZYNQJSA-N 0 0 342.830 3.912 10 10 EHCERN C[C@@H]1CCN(C(=O)/C=C\c2cnc3ccccc3n2)c2c(O)cccc21 ZINC000588480207 1023896419 /nfs/dbraw/zinc/89/64/19/1023896419.db2.gz QFNDCTFAJVVPSZ-CFYYFVFUSA-N 0 0 345.402 3.889 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(N(C)C)cc1 ZINC000167942099 1026612045 /nfs/dbraw/zinc/61/20/45/1026612045.db2.gz DOGMPLAXRRCZLC-RHSMWYFYSA-N 0 0 327.476 3.653 10 10 EHCERN CCOCCCN1C(=O)/C(=C\c2c[nH]c3ccccc23)SC1=S ZINC000040570587 213352352 /nfs/dbraw/zinc/35/23/52/213352352.db2.gz PXYYUGAZSZFFRO-XNTDXEJSSA-N 0 0 346.477 3.796 10 10 EHCERN Cc1nc([C@@H](NCc2cc(Cl)ccc2O)c2ccccc2F)no1 ZINC000114773561 1029746531 /nfs/dbraw/zinc/74/65/31/1029746531.db2.gz ZRPGKIPNYHNZCL-INIZCTEOSA-N 0 0 347.777 3.755 10 10 EHCERN Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)c(F)c3[O-])CC2)n1 ZINC000187724654 1035880875 /nfs/dbraw/zinc/88/08/75/1035880875.db2.gz KGKZWWYPDFMNPT-CYBMUJFWSA-N 0 0 347.409 3.693 10 10 EHCERN CCc1ccc(-n2c(C)cc(C[NH+]3CCC(C(=O)[O-])CC3)c2C)cc1 ZINC000021163782 212212379 /nfs/dbraw/zinc/21/23/79/212212379.db2.gz UCFMYMVVPFGNQX-UHFFFAOYSA-N 0 0 340.467 3.953 10 10 EHCERN Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(C)C1=O ZINC000002303809 564132090 /nfs/dbraw/zinc/13/20/90/564132090.db2.gz HAKWNMXKVXGEEM-XYOKQWHBSA-N 0 0 349.868 3.665 10 10 EHCERN Cn1cc(CN2C[C@H]3CCC(=O)c4cccc2c43)c(-c2cccnc2)n1 ZINC000185632258 1035503697 /nfs/dbraw/zinc/50/36/97/1035503697.db2.gz YOWLNXMRVBEYKV-OAHLLOKOSA-N 0 0 344.418 3.562 10 10 EHCERN C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12)c1cc(Br)cc(F)c1[O-] ZINC000251697198 1029146612 /nfs/dbraw/zinc/14/66/12/1029146612.db2.gz JTCCMRGNQKDESM-HUJUBCJISA-N 0 0 344.224 3.512 10 10 EHCERN Cc1nnnn1-c1cccc(N[C@@H](C)c2cc(Cl)ccc2O)c1 ZINC000186420435 1035630903 /nfs/dbraw/zinc/63/09/03/1035630903.db2.gz ZBVFXFXINSYFEG-JTQLQIEISA-N 0 0 329.791 3.503 10 10 EHCERN Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(F)c(F)c3[O-])CC2)nc1 ZINC000187733755 1035880253 /nfs/dbraw/zinc/88/02/53/1035880253.db2.gz IWOCHIICERUGEB-ZDUSSCGKSA-N 0 0 347.409 3.693 10 10 EHCERN CC(=O)Nc1cc(C)cc(NN=C2C=C([N+](=O)[O-])C=CC2=O)c1O ZINC000038605813 213216368 /nfs/dbraw/zinc/21/63/68/213216368.db2.gz FALQNKUJCMXVBL-ISLYRVAYSA-N 0 0 330.300 3.688 10 10 EHCERN CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(C(C)(C)C)c1O ZINC000011678783 211234457 /nfs/dbraw/zinc/23/44/57/211234457.db2.gz AKTXOQVMWSFEBQ-UKTHLTGXSA-N 0 0 332.469 3.916 10 10 EHCERN COc1cccc(/C=C2\C=C(c3ccc(OC)cc3OC)OC2=O)c1 ZINC000000277103 563271054 /nfs/dbraw/zinc/27/10/54/563271054.db2.gz IBVLUZXNACLUDR-NTEUORMPSA-N 0 0 338.359 3.694 10 10 EHCERN O=C1/C(=C\c2nc3ccccc3[nH]2)SC(=S)N1C1CCCC1 ZINC000027533812 564131046 /nfs/dbraw/zinc/13/10/46/564131046.db2.gz ZKGQKIVZQUZJSL-UKTHLTGXSA-N 0 0 329.450 3.707 10 10 EHCERN Cc1[n-]n(C2CCCCC2)c(=O)c1N=Nc1cccc([N+](C)(C)C)c1 ZINC000263584649 717179779 /nfs/dbraw/zinc/17/97/79/717179779.db2.gz YDNQDVBLYQRSFT-PNBGARPFSA-N 0 0 342.467 3.886 10 10 EHCERN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C\c1ccccc1Cl ZINC000588506366 1025356421 /nfs/dbraw/zinc/35/64/21/1025356421.db2.gz YKLIJXSBIHYICN-UPZNUWHASA-N 0 0 331.799 3.512 10 10 EHCERN Cc1nc([C@H](NCc2cc(C)c(C)cc2O)c2ccccc2F)no1 ZINC000174398296 1031210291 /nfs/dbraw/zinc/21/02/91/1031210291.db2.gz ZYWSADWZQMRGTB-GOSISDBHSA-N 0 0 341.386 3.719 10 10 EHCERN COc1ccc(O)c([C@H](C)NCc2ncc(-c3ccccc3)cn2)c1 ZINC000186060962 1035574890 /nfs/dbraw/zinc/57/48/90/1035574890.db2.gz ZYAMCULMTVJJQE-AWEZNQCLSA-N 0 0 335.407 3.709 10 10 EHCERN O=C1N=C(Nc2ccc(F)cc2)SC1=Cc1ccccc1[N+](=O)[O-] ZINC000002951205 209945492 /nfs/dbraw/zinc/94/54/92/209945492.db2.gz XRVDPORMEADFSF-ZROIWOOFSA-N 0 0 343.339 3.816 10 10 EHCERN Cc1c(C)c(Br)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000006184282 563560499 /nfs/dbraw/zinc/56/04/99/563560499.db2.gz HOCSLNDHBCLCQH-UHFFFAOYSA-N 0 0 331.165 3.547 10 10 EHCERN COc1ccc(N(Cc2nc(-c3ccoc3)no2)C(C)C)cc1F ZINC000105609062 1135957509 /nfs/dbraw/zinc/95/75/09/1135957509.db2.gz VYMVBGJNMMTTAU-UHFFFAOYSA-N 0 0 331.347 3.892 10 10 EHCERN CC[C@@H]1SC(=S)N(c2ccc(Br)c(C)c2)C1=O ZINC000003615902 210067634 /nfs/dbraw/zinc/06/76/34/210067634.db2.gz FSVONSYQAPAJBM-JTQLQIEISA-N 0 0 330.272 3.901 10 10 EHCERN CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CCCCC1 ZINC000254449436 244044565 /nfs/dbraw/zinc/04/45/65/244044565.db2.gz PTNIRRNZXYFBBR-UHFFFAOYSA-N 0 0 330.388 3.838 10 10 EHCERN CC1(C)CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[C@H]1C(F)(F)F ZINC000588583308 1030825511 /nfs/dbraw/zinc/82/55/11/1030825511.db2.gz FBWQXTLBUOHTSZ-KXQLTZBTSA-N 0 0 343.345 3.548 10 10 EHCERN C[C@H]([NH2+]Cc1ccccc1-n1cccn1)c1ccc(F)c(F)c1[O-] ZINC000187677769 1035874593 /nfs/dbraw/zinc/87/45/93/1035874593.db2.gz CTKFCKFZDZKVRX-LBPRGKRZSA-N 0 0 329.350 3.707 10 10 EHCERN COCCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc32)SC1=S ZINC000040570617 213352893 /nfs/dbraw/zinc/35/28/93/213352893.db2.gz ZXLYSGQIJUQPQK-GDNBJRDFSA-N 0 0 346.477 3.714 10 10 EHCERN Cc1cc(NC(=O)CCc2ccc(N)cc2)ccc1Br ZINC000038051652 213198406 /nfs/dbraw/zinc/19/84/06/213198406.db2.gz ILTWKJLEWRZSCQ-UHFFFAOYSA-N 0 0 333.229 3.911 10 10 EHCERN COc1cccc(CNC(=O)c2ccccc2Cc2ccccc2)c1O ZINC000105652761 1135959093 /nfs/dbraw/zinc/95/90/93/1135959093.db2.gz UHEWLCYVBSIFMS-UHFFFAOYSA-N 0 0 347.414 3.922 10 10 EHCERN Nc1ccc(NC(=O)CCCOc2ccc(Br)cc2)cc1 ZINC000022177452 212280074 /nfs/dbraw/zinc/28/00/74/212280074.db2.gz VYUAAUJTQRCQBG-UHFFFAOYSA-N 0 0 349.228 3.829 10 10 EHCERN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCc1ccco1 ZINC000012410872 211372290 /nfs/dbraw/zinc/37/22/90/211372290.db2.gz HTYRBWMXTDBVAK-VBKFSLOCSA-N 0 0 327.359 3.595 10 10 EHCERN CN(C)c1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cccc2)cc1 ZINC000004910897 210320956 /nfs/dbraw/zinc/32/09/56/210320956.db2.gz ITBBTZHVIPAECV-NRFANRHFSA-N 0 0 347.462 3.654 10 10 EHCERN CCOc1ccccc1N1C(=O)/C(=C\c2cccn2C)SC1=S ZINC000027229424 564119478 /nfs/dbraw/zinc/11/94/78/564119478.db2.gz NPCWSNYSMHSYEX-RVDMUPIBSA-N 0 0 344.461 3.830 10 10 EHCERN Cc1c(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cnn1C ZINC000035678291 213044925 /nfs/dbraw/zinc/04/49/25/213044925.db2.gz NOALKHQSSMWDII-UYRXBGFRSA-N 0 0 342.402 3.563 10 10 EHCERN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCC(C)C ZINC000005605939 210499808 /nfs/dbraw/zinc/49/98/08/210499808.db2.gz HXNYIJZTPNIRDT-QBFSEMIESA-N 0 0 342.468 3.929 10 10 EHCERN CCn1ncc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccco2)c1C ZINC000035678545 213045090 /nfs/dbraw/zinc/04/50/90/213045090.db2.gz KUAWSCAGNDSWGQ-ATVHPVEESA-N 0 0 346.390 3.639 10 10 EHCERN CCCOc1ccc(CNc2cccc3c2OCC[C@H]3O)c(O)c1 ZINC000184065662 1032268703 /nfs/dbraw/zinc/26/87/03/1032268703.db2.gz CGIUKRIQVZKWOU-QGZVFWFLSA-N 0 0 329.396 3.609 10 10 EHCERN Cc1ccc(/C=C\CC(=O)N[C@H](C)Cc2ccc(O)c(O)c2)cc1 ZINC000588432649 1022004159 /nfs/dbraw/zinc/00/41/59/1022004159.db2.gz GLBWKTNNJIJMFI-ABCZVMIZSA-N 0 0 325.408 3.557 10 10 EHCERN COc1cc(Cl)cc(CNc2ccc3c(c2)CN(C)C(=O)N3)c1O ZINC000187471626 1035827051 /nfs/dbraw/zinc/82/70/51/1035827051.db2.gz CQNLMXUTZGVOJU-UHFFFAOYSA-N 0 0 347.802 3.644 10 10 EHCERN COc1ccccc1N1CC[C@H]([NH2+][C@@H](C)c2ccc(F)c(F)c2[O-])C1 ZINC000187757200 1035856755 /nfs/dbraw/zinc/85/67/55/1035856755.db2.gz JKRCOQUUPRXASN-STQMWFEESA-N 0 0 348.393 3.609 10 10 EHCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C\c1ccccc1Cl ZINC000588506367 1025357605 /nfs/dbraw/zinc/35/76/05/1025357605.db2.gz YKLIJXSBIHYICN-ZVTBTPLYSA-N 0 0 331.799 3.512 10 10 EHCERN COc1ccc([C@@H]2CCCN2C(=O)CSc2nccs2)cc1 ZINC000055007712 1028255880 /nfs/dbraw/zinc/25/58/80/1028255880.db2.gz XKMCBUSENFLYEU-AWEZNQCLSA-N 0 0 334.466 3.608 10 10 EHCERN CSc1cc(O)ccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000588589176 1031910360 /nfs/dbraw/zinc/91/03/60/1031910360.db2.gz HSMPPDHUJYXACN-HJWRWDBZSA-N 0 0 339.413 3.666 10 10 EHCERN Cc1[n-]n(C2CCCCC2)c(=O)c1N=Nc1cccc([N+](C)(C)C)c1 ZINC000725406282 717188844 /nfs/dbraw/zinc/18/88/44/717188844.db2.gz YDNQDVBLYQRSFT-SFHVURJKSA-N 0 0 342.467 3.886 10 10 EHCERN [O-]c1c(Cl)cccc1CNCc1ncc(-c2ccccc2)cn1 ZINC000184442903 1032272192 /nfs/dbraw/zinc/27/21/92/1032272192.db2.gz CKERBMOVCJPCGJ-UHFFFAOYSA-N 0 0 325.799 3.792 10 10 EHCERN CN(Cc1ccc(F)cc1Cl)C(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588406374 1020648829 /nfs/dbraw/zinc/64/88/29/1020648829.db2.gz DBYAVHVWIBCUPV-CLTKARDFSA-N 0 0 335.762 3.562 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755201 1035854985 /nfs/dbraw/zinc/85/49/85/1035854985.db2.gz JAVHDMXFVLWGLQ-ZWNOBZJWSA-N 0 0 336.386 3.571 10 10 EHCERN Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(F)c(F)c3[O-])CC2)nc1 ZINC000187733776 1035880717 /nfs/dbraw/zinc/88/07/17/1035880717.db2.gz IWOCHIICERUGEB-CYBMUJFWSA-N 0 0 347.409 3.693 10 10 EHCERN Cc1cc(C(=O)CSc2ncccn2)c(C)n1-c1ccc(F)cc1 ZINC000003509834 1132579960 /nfs/dbraw/zinc/57/99/60/1132579960.db2.gz TXBXFAZRWGUFEY-UHFFFAOYSA-N 0 0 341.411 3.998 10 10 EHCERN Cc1[n-]n(C2CCCCC2)c(=O)c1N=Nc1cccc([N+](C)(C)C)c1 ZINC000263584648 717179703 /nfs/dbraw/zinc/17/97/03/717179703.db2.gz YDNQDVBLYQRSFT-MKSIGINJSA-N 0 0 342.467 3.886 10 10 EHCERN CCCOc1ccc(CNCc2ncc(-c3ccccc3)cn2)c(O)c1 ZINC000185873349 1035552551 /nfs/dbraw/zinc/55/25/51/1035552551.db2.gz XQRVVPCCOGOLTB-UHFFFAOYSA-N 0 0 349.434 3.928 10 10 EHCERN C[C@@H]([NH2+][C@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187796000 1035859886 /nfs/dbraw/zinc/85/98/86/1035859886.db2.gz RKFNNLGSDINJPC-VXGBXAGGSA-N 0 0 344.365 3.663 10 10 EHCERN Cc1nnc([C@@H](N[C@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509548 1042736379 /nfs/dbraw/zinc/73/63/79/1042736379.db2.gz VYNFEHHLTKFFBC-KUHUBIRLSA-N 0 0 335.455 3.619 10 10 EHCERN CC[C@H]1SC(=S)N(c2ccc(Br)c(C)c2)C1=O ZINC000003615904 210066956 /nfs/dbraw/zinc/06/69/56/210066956.db2.gz FSVONSYQAPAJBM-SNVBAGLBSA-N 0 0 330.272 3.901 10 10 EHCERN CCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O ZINC000040434510 213304010 /nfs/dbraw/zinc/30/40/10/213304010.db2.gz CEFLEUIKOJESKZ-SREVYHEPSA-N 0 0 346.379 3.693 10 10 EHCERN Cc1cccnc1/C=C\C(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000588455406 1023068954 /nfs/dbraw/zinc/06/89/54/1023068954.db2.gz LASCQWMCZAXGFZ-KTKRTIGZSA-N 0 0 349.478 3.956 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000167941882 1026613033 /nfs/dbraw/zinc/61/30/33/1026613033.db2.gz DOGMPLAXRRCZLC-WMLDXEAASA-N 0 0 327.476 3.653 10 10 EHCERN COc1ccccc1N1CC[C@@H]([NH2+][C@H](C)c2ccc(F)c(F)c2[O-])C1 ZINC000187757184 1035854723 /nfs/dbraw/zinc/85/47/23/1035854723.db2.gz JKRCOQUUPRXASN-CHWSQXEVSA-N 0 0 348.393 3.609 10 10 EHCERN COc1ccc(OC)c(/C=C2/SC(N3CCCCCC3)=NC2=O)c1 ZINC000033294290 212918527 /nfs/dbraw/zinc/91/85/27/212918527.db2.gz UXGBQDVDWBPQQY-FOWTUZBSSA-N 0 0 346.452 3.550 10 10 EHCERN CCOc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000027231328 212551555 /nfs/dbraw/zinc/55/15/55/212551555.db2.gz KGEKQWLOMVPIQY-GXDHUFHOSA-N 0 0 330.434 3.819 10 10 EHCERN Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(F)cc3[O-])CC2)nc1 ZINC000185539451 1032440869 /nfs/dbraw/zinc/44/08/69/1032440869.db2.gz WIRALEBPWBGDQN-AWEZNQCLSA-N 0 0 329.419 3.554 10 10 EHCERN C[C@@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187795985 1035858194 /nfs/dbraw/zinc/85/81/94/1035858194.db2.gz RKFNNLGSDINJPC-NWDGAFQWSA-N 0 0 344.365 3.663 10 10 EHCERN C[C@@H]([NH2+]Cc1ccccc1-n1cccn1)c1ccc(F)c(F)c1[O-] ZINC000187677780 1035871662 /nfs/dbraw/zinc/87/16/62/1035871662.db2.gz CTKFCKFZDZKVRX-GFCCVEGCSA-N 0 0 329.350 3.707 10 10 EHCERN CC[C@@H](Nc1ccc(C(N)=O)cc1)c1cc(Br)ccc1O ZINC000019911516 212082938 /nfs/dbraw/zinc/08/29/38/212082938.db2.gz BIVOLOXYMVPPCN-CQSZACIVSA-N 0 0 349.228 3.817 10 10 EHCERN CC1(C)CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[C@@H]1C(F)(F)F ZINC000588583309 1030825670 /nfs/dbraw/zinc/82/56/70/1030825670.db2.gz FBWQXTLBUOHTSZ-SDQPKGBYSA-N 0 0 343.345 3.548 10 10 EHCERN CN(C(=O)COc1ccc(Cl)c(Cl)c1)c1ccc(N)cc1 ZINC000038001364 213185781 /nfs/dbraw/zinc/18/57/81/213185781.db2.gz XKTQKTQYILYNJZ-UHFFFAOYSA-N 0 0 325.195 3.617 10 10 EHCERN Cc1nc([C@@H](NCc2cc(C)c(C)cc2O)c2ccccc2F)no1 ZINC000174398277 1031210613 /nfs/dbraw/zinc/21/06/13/1031210613.db2.gz ZYWSADWZQMRGTB-SFHVURJKSA-N 0 0 341.386 3.719 10 10 EHCERN Clc1ccc([C@H](NCc2ccc3c(c2)CCO3)c2ncon2)cc1 ZINC000090202670 1030090570 /nfs/dbraw/zinc/09/05/70/1030090570.db2.gz MFVDZRZXCMYWKZ-KRWDZBQOSA-N 0 0 341.798 3.537 10 10 EHCERN Cc1nnc([C@@H](N[C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509304 1042735946 /nfs/dbraw/zinc/73/59/46/1042735946.db2.gz VYNFEHHLTKFFBC-LIRRHRJNSA-N 0 0 335.455 3.619 10 10 EHCERN Oc1ccc(Br)cc1[C@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390585 212124897 /nfs/dbraw/zinc/12/48/97/212124897.db2.gz UYSHLKFHKDSKAR-CQSZACIVSA-N 0 0 335.176 3.733 10 10 EHCERN O=C(/C=C\c1ccc(O)c(O)c1)NCc1ccc(Cl)cc1Cl ZINC000588403342 1020577259 /nfs/dbraw/zinc/57/72/59/1020577259.db2.gz HJMKGHKFZXZPMX-KXFIGUGUSA-N 0 0 338.190 3.734 10 10 EHCERN C[C@@H]([NH2+][C@@H](C)c1cn(-c2ccccc2)nn1)c1ccc(F)c(F)c1[O-] ZINC000187795969 1035860607 /nfs/dbraw/zinc/86/06/07/1035860607.db2.gz RKFNNLGSDINJPC-NEPJUHHUSA-N 0 0 344.365 3.663 10 10 EHCERN COc1ccc(N(CC(=O)Nc2ccccc2F)C(C)C)cc1F ZINC000101567559 1135354618 /nfs/dbraw/zinc/35/46/18/1135354618.db2.gz NUPGASDZJASPSL-UHFFFAOYSA-N 0 0 334.366 3.827 10 10 EHCERN Cc1ccc(NC(=O)CCc2ccc(N)cc2)c(Br)c1 ZINC000038051645 213198785 /nfs/dbraw/zinc/19/87/85/213198785.db2.gz WHXTUSPNBGZGSC-UHFFFAOYSA-N 0 0 333.229 3.911 10 10 EHCERN COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000006199757 210599182 /nfs/dbraw/zinc/59/91/82/210599182.db2.gz NPAGTEBPSXOJCF-LDADJPATSA-N 0 0 349.386 3.578 10 10 EHCERN Cc1cc(Br)ccc1NC(=O)CCc1ccc(N)cc1 ZINC000038051647 213198094 /nfs/dbraw/zinc/19/80/94/213198094.db2.gz BQQWBYZHHGEEKY-UHFFFAOYSA-N 0 0 333.229 3.911 10 10 EHCERN COc1ccccc1N1CC[C@H]([NH2+][C@H](C)c2ccc(F)c(F)c2[O-])C1 ZINC000187757221 1035855542 /nfs/dbraw/zinc/85/55/42/1035855542.db2.gz JKRCOQUUPRXASN-OLZOCXBDSA-N 0 0 348.393 3.609 10 10 EHCERN C[C@@H]([NH2+]Cc1ccccc1-n1ccnc1)c1ccc(F)c(F)c1[O-] ZINC000191218234 1036349696 /nfs/dbraw/zinc/34/96/96/1036349696.db2.gz YMBAYORKOBFYDE-GFCCVEGCSA-N 0 0 329.350 3.707 10 10 EHCERN Nc1ccc(CCC(=O)Nc2ccc(F)cc2Br)cc1 ZINC000038051661 213198013 /nfs/dbraw/zinc/19/80/13/213198013.db2.gz VKLWVRCXPTVULP-UHFFFAOYSA-N 0 0 337.192 3.742 10 10 EHCERN COc1ccccc1N1CC[C@@H]([NH2+][C@@H](C)c2ccc(F)c(F)c2[O-])C1 ZINC000187757165 1035857056 /nfs/dbraw/zinc/85/70/56/1035857056.db2.gz JKRCOQUUPRXASN-QWHCGFSZSA-N 0 0 348.393 3.609 10 10 EHCERN C[C@H]([NH2+]Cc1ccc(-n2ccnc2)c(F)c1)c1ccc(F)c(F)c1[O-] ZINC000191219582 1036350085 /nfs/dbraw/zinc/35/00/85/1036350085.db2.gz OLFDALXAKSMDLJ-NSHDSACASA-N 0 0 347.340 3.846 10 10 EHCERN O=C1C=CSC1c1nc(Cc2ccc(Br)cc2)no1 ZINC000104429358 219386266 /nfs/dbraw/zinc/38/62/66/219386266.db2.gz JCHGRASUWRIWGF-UHFFFAOYSA-N 0 0 337.198 3.857 10 10 EHCERN Cc1ccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)cc1 ZINC000021729850 212245590 /nfs/dbraw/zinc/24/55/90/212245590.db2.gz TZUSDLHSIHVCRD-UHFFFAOYSA-N 0 0 331.379 3.539 10 10 EHCERN COc1ccc(O)c([C@H](C)Nc2ccc3c(c2)CN(C)C(=O)N3)c1 ZINC000186548266 1035657696 /nfs/dbraw/zinc/65/76/96/1035657696.db2.gz URZNWGIGFPBIPH-NSHDSACASA-N 0 0 327.384 3.551 10 10 EHCERN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNC1CCCCCC1 ZINC000100149071 219092320 /nfs/dbraw/zinc/09/23/20/219092320.db2.gz WFDBJWXQBAFXKA-SFQUDFHCSA-N 0 0 342.399 3.514 10 10 EHCERN Nc1ccc(NC(=O)CCOc2ccc(Cl)c(Cl)c2)cc1 ZINC000038001350 213186292 /nfs/dbraw/zinc/18/62/92/213186292.db2.gz WNTUVZBMKJOLRQ-UHFFFAOYSA-N 0 0 325.195 3.983 10 10 EHCERN Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(F)cc3[O-])CC2)nc1 ZINC000185539471 1032440357 /nfs/dbraw/zinc/44/03/57/1032440357.db2.gz WIRALEBPWBGDQN-CQSZACIVSA-N 0 0 329.419 3.554 10 10 EHCERN C[C@H]([NH2+]Cc1ccccc1-n1ccnc1)c1ccc(F)c(F)c1[O-] ZINC000191218216 1036349262 /nfs/dbraw/zinc/34/92/62/1036349262.db2.gz YMBAYORKOBFYDE-LBPRGKRZSA-N 0 0 329.350 3.707 10 10 EHCERN CCn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cn1 ZINC000035678466 213044633 /nfs/dbraw/zinc/04/46/33/213044633.db2.gz DQINFMOIWCJIJG-UYRXBGFRSA-N 0 0 342.402 3.738 10 10 EHCERN Oc1ccc(Cl)cc1CNCc1ncc(-c2ccccc2)cn1 ZINC000185865356 1035552843 /nfs/dbraw/zinc/55/28/43/1035552843.db2.gz GDYXOEJLZJHMTB-UHFFFAOYSA-N 0 0 325.799 3.792 10 10 EHCERN COc1ccc([C@H](N[C@@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403797 1032168826 /nfs/dbraw/zinc/16/88/26/1032168826.db2.gz SRKXMXUZQICZOC-LIRRHRJNSA-N 0 0 337.423 3.575 10 10 EHCERN Cn1cc(CN2C[C@@H]3CCC(=O)c4cccc2c43)c(-c2cccnc2)n1 ZINC000185632238 1035504461 /nfs/dbraw/zinc/50/44/61/1035504461.db2.gz YOWLNXMRVBEYKV-HNNXBMFYSA-N 0 0 344.418 3.562 10 10 EHCERN Cc1ncsc1/C=C/C(=O)N1CC2(CCOCC2)c2ccccc21 ZINC000189812067 1036149419 /nfs/dbraw/zinc/14/94/19/1036149419.db2.gz SQIARQDUKYEQPL-VOTSOKGWSA-N 0 0 340.448 3.560 10 10 EHCERN COc1ccc(O)c([C@H](C)NC(=O)Nc2cccc([C@@H](C)OC)c2)c1 ZINC000103586348 1134773757 /nfs/dbraw/zinc/77/37/57/1134773757.db2.gz CWMJWAPZXAUUOG-QWHCGFSZSA-N 0 0 344.411 3.991 10 10 EHCERN C[C@](c1ccccc1O)([C@H](O)c1ccccc1)n1nnc2ccccc21 ZINC000005377279 210453733 /nfs/dbraw/zinc/45/37/33/210453733.db2.gz KIFWFOVVBZFIMC-RTWAWAEBSA-N 0 0 345.402 3.634 10 10 EHCERN CN(C)C(=O)OC1=CC=CN(C)/C1=C\N=NC(=O)Nc1ccccc1 ZINC000669678962 564092899 /nfs/dbraw/zinc/09/28/99/564092899.db2.gz IQGJWFFWATWNCB-ZBAYFTHYSA-N 0 0 341.371 3.553 10 10 EHCERN O=S(=O)(/C=C\c1ccc(F)cc1)Nc1ccc(O)c(Cl)c1 ZINC000588388575 1020021928 /nfs/dbraw/zinc/02/19/28/1020021928.db2.gz KVTUDYWAWJFFCU-FPLPWBNLSA-N 0 0 327.764 3.597 10 10 EHCERN Clc1ccc([C@@H](NCc2ccc3c(c2)CCO3)c2ncon2)cc1 ZINC000090202671 1030089521 /nfs/dbraw/zinc/08/95/21/1030089521.db2.gz MFVDZRZXCMYWKZ-QGZVFWFLSA-N 0 0 341.798 3.537 10 10 EHCERN Nc1ccc(CCC(=O)Nc2ccc(Br)cc2F)cc1 ZINC000038051651 213198343 /nfs/dbraw/zinc/19/83/43/213198343.db2.gz ZGTJVVILGNQPCX-UHFFFAOYSA-N 0 0 337.192 3.742 10 10 EHCERN Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)cc3[O-])CC2)n1 ZINC000185477701 1032401611 /nfs/dbraw/zinc/40/16/11/1032401611.db2.gz YAKRLFHLPQEYCP-CQSZACIVSA-N 0 0 329.419 3.554 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(N(C)C)cc1 ZINC000167942001 1026612693 /nfs/dbraw/zinc/61/26/93/1026612693.db2.gz DOGMPLAXRRCZLC-PBHICJAKSA-N 0 0 327.476 3.653 10 10 EHCERN COc1cccc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)n1 ZINC000588578088 1030065964 /nfs/dbraw/zinc/06/59/64/1030065964.db2.gz LHPNODUZOYXSPS-GXDHUFHOSA-N 0 0 342.445 3.804 10 10 EHCERN CC(C)(C)OC(=O)NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000105433446 1042872488 /nfs/dbraw/zinc/87/24/88/1042872488.db2.gz JKTONUZKWKLKGB-UHFFFAOYSA-N 0 0 349.258 3.703 10 10 EHCERN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(F)cc1F ZINC000100249893 219095598 /nfs/dbraw/zinc/09/55/98/219095598.db2.gz KYSDHZLUMHRSIQ-SDNWHVSQSA-N 0 0 343.333 3.657 10 10 EHCERN Cc1[nH]c2ccccc2c1/C=C1\SC(N2CCCCC2)=NC1=O ZINC000040570646 213352656 /nfs/dbraw/zinc/35/26/56/213352656.db2.gz KQGITLOVXXXAJZ-WJDWOHSUSA-N 0 0 325.437 3.933 10 10 EHCERN COc1cc(Cl)cc(C[N@H+](CCC(=O)[O-])Cc2ccccc2)c1O ZINC000692415542 976456572 /nfs/dbraw/zinc/45/65/72/976456572.db2.gz PGINHFGWDHSLLJ-UHFFFAOYSA-N 0 0 349.814 3.531 10 10 EHCERN Nc1ccc(CC(=O)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)cc1 ZINC000165826194 1024499538 /nfs/dbraw/zinc/49/95/38/1024499538.db2.gz GYVTVXULPCIWNU-UHFFFAOYSA-N 0 0 346.434 3.650 10 10 EHCERN C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@H]12)c1cc(Br)cc(F)c1[O-] ZINC000251697200 1029146642 /nfs/dbraw/zinc/14/66/42/1029146642.db2.gz JTCCMRGNQKDESM-OIUVXRBSSA-N 0 0 344.224 3.512 10 10 EHCERN COc1ccc(O)c([C@H](C)Nc2ccc3c(c2)CCCC(=O)N3)c1 ZINC000186445088 1035636342 /nfs/dbraw/zinc/63/63/42/1035636342.db2.gz JHQGSOKAFSPPFS-LBPRGKRZSA-N 0 0 326.396 3.849 10 10 EHCERN COc1cccc(-c2ccc(O)c(CN(C)[C@@H](C)c3ccon3)c2)n1 ZINC000014971305 563769050 /nfs/dbraw/zinc/76/90/50/563769050.db2.gz MSEHSPKEUAFBDI-ZDUSSCGKSA-N 0 0 339.395 3.644 10 10 EHCERN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000167941782 1026612511 /nfs/dbraw/zinc/61/25/11/1026612511.db2.gz DOGMPLAXRRCZLC-YOEHRIQHSA-N 0 0 327.476 3.653 10 10 EHCERN CCOc1ccc(O)c(CNCc2ncc(-c3ccccc3)cn2)c1 ZINC000185868389 1035551664 /nfs/dbraw/zinc/55/16/64/1035551664.db2.gz RSCGVEQLUAUNPG-UHFFFAOYSA-N 0 0 335.407 3.538 10 10 EHCERN Cc1ccc(OCCC(=O)Nc2ccc(N)cc2)c(Br)c1 ZINC000020077817 212099450 /nfs/dbraw/zinc/09/94/50/212099450.db2.gz MGIPWLQVJCXOGX-UHFFFAOYSA-N 0 0 349.228 3.747 10 10 EHCERN Nc1ccc(CC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)cc1 ZINC000238073202 1028644662 /nfs/dbraw/zinc/64/46/62/1028644662.db2.gz HCGTZODFSNJNRA-GOSISDBHSA-N 0 0 336.435 3.764 10 10 EHCERN CCN1CN(C(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC1=O ZINC000588587947 1031781611 /nfs/dbraw/zinc/78/16/11/1031781611.db2.gz SKHGPHHSQNNPSO-UHFFFAOYSA-N 0 0 337.383 3.756 10 10 EHCERN COc1ccc(O)c([C@@H](C)Nc2ccc3c(c2)CCCC(=O)N3)c1 ZINC000186445106 1035636407 /nfs/dbraw/zinc/63/64/07/1035636407.db2.gz JHQGSOKAFSPPFS-GFCCVEGCSA-N 0 0 326.396 3.849 10 10 EHCERN CCCOc1ccc(CNc2ccc3c(c2)CN(C)C(=O)N3)c(O)c1 ZINC000187484602 1035828013 /nfs/dbraw/zinc/82/80/13/1035828013.db2.gz WJGPGBWMWRYQLK-UHFFFAOYSA-N 0 0 341.411 3.770 10 10 EHCERN Cc1nnc([C@H](N[C@@H](C)c2ccc(N(C)C)cc2)c2ccccc2)[nH]1 ZINC000162509176 1042735482 /nfs/dbraw/zinc/73/54/82/1042735482.db2.gz VYNFEHHLTKFFBC-IFXJQAMLSA-N 0 0 335.455 3.619 10 10 EHCERN COc1ccc(O)c([C@@H](C)NC(=O)Nc2cccc([C@H](C)OC)c2)c1 ZINC000103586353 1134773479 /nfs/dbraw/zinc/77/34/79/1134773479.db2.gz CWMJWAPZXAUUOG-OLZOCXBDSA-N 0 0 344.411 3.991 10 10 EHCERN Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(O)c2)C3=O)cc1 ZINC000000218103 209491447 /nfs/dbraw/zinc/49/14/47/209491447.db2.gz XZIKBEYRKXFZAW-UHFFFAOYSA-N 0 0 346.342 3.567 10 10 EHCERN Cc1ccccc1N1C(=O)/C(=C\c2ccc(F)nc2)SC1=S ZINC000588523345 1026386773 /nfs/dbraw/zinc/38/67/73/1026386773.db2.gz YZGRPJBLFKPGNI-MDWZMJQESA-N 0 0 330.409 3.935 10 10 EHCERN O=C1CC[C@H]2CN(Cc3c[nH]nc3-c3cccnc3)c3cccc1c32 ZINC000185629585 1035504683 /nfs/dbraw/zinc/50/46/83/1035504683.db2.gz DOKIJSOOTCQUKD-AWEZNQCLSA-N 0 0 330.391 3.552 10 10 EHCERN CCOc1cccc(CNCc2ncc(-c3ccccc3)cn2)c1O ZINC000185877613 1035555849 /nfs/dbraw/zinc/55/58/49/1035555849.db2.gz NRCALSPUQKCLNR-UHFFFAOYSA-N 0 0 335.407 3.538 10 10 EHCERN Oc1c([C@H](Nc2ccccn2)c2ccccn2)ccc2cccnc21 ZINC000019843011 212075484 /nfs/dbraw/zinc/07/54/84/212075484.db2.gz ODYWXTWUNZPEGJ-IBGZPJMESA-N 0 0 328.375 3.932 10 10 EHCERN Nc1ccc(CC(=O)N[C@H]2CC3(CCCC3)Oc3ccccc32)cc1 ZINC000238073606 1028643627 /nfs/dbraw/zinc/64/36/27/1028643627.db2.gz HCGTZODFSNJNRA-SFHVURJKSA-N 0 0 336.435 3.764 10 10 EHCERN CCCC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1 ZINC000048520792 563930591 /nfs/dbraw/zinc/93/05/91/563930591.db2.gz GZKXHJKCQCZLDM-UHFFFAOYSA-N 0 0 348.617 3.613 10 10 EHCERN CCN(CCO)c1ccc(/N=N\c2ncc([N+](=O)[O-])s2)c(C)c1 ZINC000100369656 219097802 /nfs/dbraw/zinc/09/78/02/219097802.db2.gz UIHYHADQHHUIOF-MSUUIHNZSA-N 0 0 335.389 3.594 10 10 EHCERN Nc1ccc(CCC(=O)Nc2cc(Br)ccc2F)cc1 ZINC000038051705 213197904 /nfs/dbraw/zinc/19/79/04/213197904.db2.gz JMOFXQUXZQRLON-UHFFFAOYSA-N 0 0 337.192 3.742 10 10 EHCERN Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(F)c(F)c3[O-])CC2)n1 ZINC000187724631 1035879886 /nfs/dbraw/zinc/87/98/86/1035879886.db2.gz KGKZWWYPDFMNPT-ZDUSSCGKSA-N 0 0 347.409 3.693 10 10 EHCERN COc1ccc(/C=C2\C=C(c3cc(OC)ccc3OC)OC2=O)cc1 ZINC000000277099 209516550 /nfs/dbraw/zinc/51/65/50/209516550.db2.gz DTYDBNVZWWBBPA-GXDHUFHOSA-N 0 0 338.359 3.694 10 10 EHCERN CCn1cc(/C=C2/SC(=S)N([C@@H](C)c3ccccc3)C2=O)cn1 ZINC000033580398 212955928 /nfs/dbraw/zinc/95/59/28/212955928.db2.gz LWELLTAUPYOAPK-DGGAMASNSA-N 0 0 343.477 3.865 10 10 EHCERN Oc1ccc(Br)cc1[C@@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390580 212125006 /nfs/dbraw/zinc/12/50/06/212125006.db2.gz UYSHLKFHKDSKAR-AWEZNQCLSA-N 0 0 335.176 3.733 10 10 EHCERN Oc1ccc(-c2nc3ccccc3s2)cc1CN1CCOCC1 ZINC000019865118 212077097 /nfs/dbraw/zinc/07/70/97/212077097.db2.gz SUGAZOFQDFOZSS-UHFFFAOYSA-N 0 0 326.421 3.501 10 10 EHCERN CCOCCCNC(=O)NCc1cc(C)n(-c2ccc(C)cc2)c1C ZINC000009228568 211055550 /nfs/dbraw/zinc/05/55/50/211055550.db2.gz HESWQZJMFSEANQ-UHFFFAOYSA-N 0 0 343.471 3.628 10 10 EHCERN CN(C)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)n2cccc2)cc1 ZINC000004910891 210321581 /nfs/dbraw/zinc/32/15/81/210321581.db2.gz ITBBTZHVIPAECV-OAQYLSRUSA-N 0 0 347.462 3.654 10 10 EHCERN