smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccccc2c2nnc(NCCc3c[nH]c4ccccc34)nc21 ZINC000006781703 201697316 /nfs/dbraw/zinc/69/73/16/201697316.db2.gz FUHTXHAEVBCQAR-UHFFFAOYSA-N 0 0 342.406 3.652 1 0 EHAFRN C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@@]1(C)CCC1=CC(=O)OC1 ZINC000069482557 291002968 /nfs/dbraw/zinc/00/29/68/291002968.db2.gz JPADNOYXVVHBCB-UNGRWJMUSA-N 0 0 330.424 3.566 1 0 biogenic,in-vitro EHAFRN Cc1ccc([C@@H](c2sc3ncnn3c2[O-])[NH+]2CCC(C)CC2)cc1 ZINC000023643602 202107469 /nfs/dbraw/zinc/10/74/69/202107469.db2.gz MYZYVHYBPIOXCQ-HNNXBMFYSA-N 0 0 342.468 3.626 3 0 EHAFRN c1occ2c1Cc1cc3c(cc1[C@H]2c1ccc2c(c1)OCO2)OCO3 ZINC000026181514 202140278 /nfs/dbraw/zinc/14/02/78/202140278.db2.gz OBAWZPXBYWENEA-HXUWFJFHSA-N 0 0 334.327 3.821 1 0 EHAFRN COc1cc2c(cc1O)CCCCc1cc(OC)c(OC)c(OC)c1-2 ZINC000026487311 202144480 /nfs/dbraw/zinc/14/44/80/202144480.db2.gz IPFZWLHLGZMMMR-UHFFFAOYSA-N 0 0 344.407 3.972 1 0 EHAFRN C[C@H]1CC(=O)NN=C1/C=C/c1ccc(-n2cnc3ccccc32)cc1 ZINC000027101743 202151303 /nfs/dbraw/zinc/15/13/03/202151303.db2.gz JNFLCAMWIQJFDB-ZHZWZMEUSA-N 0 0 330.391 3.551 1 0 EHAFRN CC(C)(C)c1cc(Br)c2c(c1)C(=O)[C@@H](n1ccnc1)CO2 ZINC000027329988 202153693 /nfs/dbraw/zinc/15/36/93/202153693.db2.gz FORIFJIHUHJWDU-ZDUSSCGKSA-N 0 0 349.228 3.760 1 0 EHAFRN CC(C)=CCC(=O)[C@@H](C)CCC[C@@]1(C)OC/C(=C/CO)CC[C@@H]1O ZINC000027425709 202154595 /nfs/dbraw/zinc/15/45/95/202154595.db2.gz XRDHAXIOHKTIGF-CROWOQKBSA-N 0 0 338.488 3.567 1 0 EHAFRN C[C@@H](C(=O)N(C)C)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O ZINC000027556584 202156732 /nfs/dbraw/zinc/15/67/32/202156732.db2.gz DVZKXLYXWWQKDT-YUELXQCFSA-N 0 0 331.481 3.973 1 0 EHAFRN Cc1cc(=O)n(CCOc2ccc3c(c2)Sc2ccccc2N3)[n-]1 ZINC000027656635 202159007 /nfs/dbraw/zinc/15/90/07/202159007.db2.gz LFIHTKRASSOFIZ-UHFFFAOYSA-N 0 0 339.420 3.882 1 0 EHAFRN Cc1occc1-c1nnc2sc(-c3ccnc4ccccc43)nn21 ZINC000028712867 202175553 /nfs/dbraw/zinc/17/55/53/202175553.db2.gz AUFYBNKDIDOWBB-UHFFFAOYSA-N 0 0 333.376 3.969 1 0 EHAFRN CCc1ccc(/C(=C\C[C@@H]([NH3+])C(=O)[O-])c2ccc(F)cc2F)cc1 ZINC000028768434 202176942 /nfs/dbraw/zinc/17/69/42/202176942.db2.gz FYWPLKCPFADHMJ-IKFRKZOMSA-N 0 0 331.362 3.761 1 0 EHAFRN O=C(Nc1cccc(O)c1)c1cccc2[nH]c(-c3ccncc3)nc21 ZINC000028368519 202170329 /nfs/dbraw/zinc/17/03/29/202170329.db2.gz YAQITOZMBWBWRY-UHFFFAOYSA-N 0 0 330.347 3.583 1 0 EHAFRN C[C@@H]1SC2=N[C@@H]3c4ccccc4CC[C@H]3N2[C@@]1(O)c1ccccc1 ZINC000028769193 202177077 /nfs/dbraw/zinc/17/70/77/202177077.db2.gz GASCQHZZZZWUTG-QHMHNIQBSA-N 0 0 336.460 3.695 1 0 EHAFRN CCC1(CC)OC(N[C@@H](C)c2ccccc2C(F)(F)F)=NC1=O ZINC000028824020 202177751 /nfs/dbraw/zinc/17/77/51/202177751.db2.gz DXYLRKUHNVMPFT-JTQLQIEISA-N 0 0 328.334 3.828 1 0 EHAFRN Cc1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)[C@@H](C)CNC4=O)c1 ZINC000028902007 202178668 /nfs/dbraw/zinc/17/86/68/202178668.db2.gz QGYLEPKDMPMBPQ-LBPRGKRZSA-N 0 0 333.391 3.576 1 0 EHAFRN CC(C)c1cc(NCc2cccnc2)n2ncc(Br)c2n1 ZINC000028958822 202179478 /nfs/dbraw/zinc/17/94/78/202179478.db2.gz MMWMWUIAVIIWKJ-UHFFFAOYSA-N 0 0 346.232 3.622 1 0 EHAFRN COC(=O)/C(=C/C(=C\c1cccc2ccccc12)[N+](=O)[O-])SC ZINC000029038135 202180160 /nfs/dbraw/zinc/18/01/60/202180160.db2.gz VLMKZNBQNUZLNC-DECHVDIESA-N 0 0 329.377 3.877 1 0 EHAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCO ZINC000029054891 202180973 /nfs/dbraw/zinc/18/09/73/202180973.db2.gz ATJPHZBEVQRHGY-UHFFFAOYSA-N 0 0 343.427 3.856 1 0 EHAFRN Cc1c(-c2cc[nH]n2)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 ZINC000029123457 202182183 /nfs/dbraw/zinc/18/21/83/202182183.db2.gz DPFNSFZDSJPBNV-UHFFFAOYSA-N 0 0 343.390 3.823 1 0 EHAFRN c1cn(CCC2(c3ccc4c(c3)Cc3ccccc3-4)OCCO2)cn1 ZINC000029342124 202185656 /nfs/dbraw/zinc/18/56/56/202185656.db2.gz CPRGKYLMCCOZSY-UHFFFAOYSA-N 0 0 332.403 3.744 1 0 EHAFRN CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)NCC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000029412532 202187133 /nfs/dbraw/zinc/18/71/33/202187133.db2.gz NRBYKRJQRQZVLV-KFYPDWBNSA-N 0 0 347.499 3.687 1 0 EHAFRN CC(C)[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 ZINC000031318545 202205001 /nfs/dbraw/zinc/20/50/01/202205001.db2.gz QTYCMDBMOLSEAM-JQHSSLGASA-N 0 0 333.863 3.588 1 0 EHAFRN O[C@]1(Cc2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCN21 ZINC000034821441 202277946 /nfs/dbraw/zinc/27/79/46/202277946.db2.gz POVYIBBVKZDUQO-GOSISDBHSA-N 0 0 347.245 3.847 1 0 EHAFRN O[C@@]1(Cc2ccc(Cl)cc2Cl)c2ccccc2C2=NCCCN21 ZINC000034821436 202277977 /nfs/dbraw/zinc/27/79/77/202277977.db2.gz QJKYNRVTOMYEGT-SFHVURJKSA-N 0 0 347.245 3.847 1 0 EHAFRN COCC(=O)N(C)c1cc(C)cc(OCc2cccc(Cl)c2)c1 ZINC000036352026 202323075 /nfs/dbraw/zinc/32/30/75/202323075.db2.gz NNPUXWURRMJAOE-UHFFFAOYSA-N 0 0 333.815 3.837 1 0 EHAFRN CC(C)(C)OC(=O)N[C@H](/C=C/c1ccccc1)C(=O)OC(C)(C)C ZINC000036387565 202324129 /nfs/dbraw/zinc/32/41/29/202324129.db2.gz YDZYITQVLYVRAJ-RDRICISKSA-N 0 0 333.428 3.935 3 0 EHAFRN CCc1c(C)[nH]c(=O)c(NC(C)=O)c1Sc1cc(C)cc(C)c1 ZINC000005886579 201362382 /nfs/dbraw/zinc/36/23/82/201362382.db2.gz TWMZTGJRWGLGHC-UHFFFAOYSA-N 0 0 330.453 3.972 1 0 EHAFRN Cc1cc(=O)oc2cc(N3C(=O)CS[C@H]3c3ccccc3)ccc12 ZINC000049723132 202627981 /nfs/dbraw/zinc/62/79/81/202627981.db2.gz BJZPUUVDOKCOAI-IBGZPJMESA-N 0 0 337.400 3.880 1 0 EHAFRN O=C(C1CCC1)N1CCC[C@H](c2nc(-c3cccc(Cl)c3)no2)C1 ZINC000000324560 201460789 /nfs/dbraw/zinc/46/07/89/201460789.db2.gz SVDUTEHSNVPABA-AWEZNQCLSA-N 0 0 345.830 3.896 1 0 EHAFRN COc1cccc(-c2cnc3c(NC=O)cc(-c4ccncc4)cn23)c1 ZINC000061929034 202793422 /nfs/dbraw/zinc/79/34/22/202793422.db2.gz CJKYMQOYWSLMQU-UHFFFAOYSA-N 0 0 344.374 3.640 3 0 EHAFRN COC(=O)c1nc(-c2ccc(Cl)cc2)sc1-c1nc(C)no1 ZINC000071318064 203092349 /nfs/dbraw/zinc/09/23/49/203092349.db2.gz IOLYHIBRGRQPDP-UHFFFAOYSA-N 0 0 335.772 3.609 1 0 EHAFRN COc1cc(/C(=C/c2ccc(C)cc2)[C@H](C)O)cc(OC)c1OC ZINC000071329164 203092519 /nfs/dbraw/zinc/09/25/19/203092519.db2.gz SBKPPRVVMDLJOG-FBJMNJBLSA-N 0 0 328.408 3.942 1 0 EHAFRN CCOC(=O)c1nn(C(=O)c2ccccc2Cl)c2ccccc21 ZINC000072177713 203182263 /nfs/dbraw/zinc/18/22/63/203182263.db2.gz FWYFBLUJOXXZRL-UHFFFAOYSA-N 0 0 328.755 3.555 1 0 EHAFRN CN(C)CC(=O)NN1c2ccccc2Sc2ccc(Cl)cc21 ZINC000073195988 203259435 /nfs/dbraw/zinc/25/94/35/203259435.db2.gz QZEILJFOMBSNNN-UHFFFAOYSA-N 0 0 333.844 3.536 1 0 EHAFRN CC[C@H](C)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C)c(=O)c12 ZINC000073223110 203260615 /nfs/dbraw/zinc/26/06/15/203260615.db2.gz ADUCQYPMTFLOKC-LBPRGKRZSA-N 0 0 339.439 3.839 1 0 EHAFRN C[C@H]([NH2+][C@H](C(=O)[O-])C(C)(C)C(=O)c1ccccc1)c1ccccc1 ZINC000084617910 203533138 /nfs/dbraw/zinc/53/31/38/203533138.db2.gz UTWMWVDCKTZFDW-WMLDXEAASA-N 0 0 325.408 3.700 1 0 EHAFRN CC(C)CCNC(=O)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 ZINC000095599919 203764664 /nfs/dbraw/zinc/76/46/64/203764664.db2.gz OMJNHIJMAFILJP-UHFFFAOYSA-N 0 0 325.334 3.871 3 0 EHAFRN Cc1c(C(=O)Nc2ccc(F)c(C)n2)nn(C)c1-c1ccc(F)cc1 ZINC000095604699 203766143 /nfs/dbraw/zinc/76/61/43/203766143.db2.gz BCMXQWFCCMIMID-UHFFFAOYSA-N 0 0 342.349 3.629 1 0 EHAFRN Nc1ccccc1C(=O)c1cn(-c2cccc(-c3ccccc3)c2)nn1 ZINC000096270227 203886889 /nfs/dbraw/zinc/88/68/89/203886889.db2.gz IEUNVZDUSWXILQ-UHFFFAOYSA-N 0 0 340.386 3.748 1 0 EHAFRN CCOCC1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2C1 ZINC000102017554 204031048 /nfs/dbraw/zinc/03/10/48/204031048.db2.gz SUOFMCYNRXYIEH-UHFFFAOYSA-N 0 0 339.391 3.840 1 0 EHAFRN Cc1cnccc1NC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F ZINC000103183458 204066147 /nfs/dbraw/zinc/06/61/47/204066147.db2.gz IABNTNXHBPRWKM-UHFFFAOYSA-N 0 0 346.312 3.847 1 0 EHAFRN CCOC(=O)c1s/c(=N\c2ccccc2)n(-c2ccccc2)c1N ZINC000103199692 204066334 /nfs/dbraw/zinc/06/63/34/204066334.db2.gz ZBAXXYJPOZOKKM-ZZEZOPTASA-N 0 0 339.420 3.530 1 0 EHAFRN FC(F)(F)Oc1ccc(Nc2nnnc3ccc(Cl)nc32)cc1 ZINC000103272009 204070122 /nfs/dbraw/zinc/07/01/22/204070122.db2.gz ZKPIMRJLELVRSV-UHFFFAOYSA-N 0 0 341.680 3.715 1 0 EHAFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 ZINC000103351580 204076032 /nfs/dbraw/zinc/07/60/32/204076032.db2.gz UJPRDAUKHNVEHP-QGZVFWFLSA-N 0 0 326.396 3.699 1 0 EHAFRN C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13 ZINC000118933918 204616748 /nfs/dbraw/zinc/61/67/48/204616748.db2.gz ODNGPDQXZHFBIW-OOPQRHICSA-N 0 0 330.468 3.852 1 0 EHAFRN CO[C@@H]([C@@H](C)C(C)=O)[C@H](C)[C@H](OC)[C@@H](C)[C@H](OC)c1ccccc1 ZINC000169295197 206549018 /nfs/dbraw/zinc/54/90/18/206549018.db2.gz WPRYXYGHRKNLKD-JHSPYMOQSA-N 0 0 336.472 3.901 1 0 EHAFRN COc1cc2ncnc(Nc3ccc4c(C)n[nH]c4c3)c2cc1OC ZINC000040408188 581095747 /nfs/dbraw/zinc/09/57/47/581095747.db2.gz GZELITDCOZGUPD-UHFFFAOYSA-N 0 0 335.367 3.575 1 0 EHAFRN O=C(CCCCCCNC(=O)c1cc2ccccc2[nH]1)c1ncco1 ZINC000013587175 581102089 /nfs/dbraw/zinc/10/20/89/581102089.db2.gz FUNJGSCUIMFKGA-UHFFFAOYSA-N 0 0 339.395 3.719 1 0 EHAFRN CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1 ZINC000012285157 201836018 /nfs/dbraw/zinc/83/60/18/201836018.db2.gz AVGZVQCGHBYCKO-DACLVMHWSA-N 0 0 325.408 3.567 1 0 EHAFRN O=c1c(Nc2ccc(F)c(F)c2)nccn1-c1ccc(Cl)cc1 ZINC000013362870 201892040 /nfs/dbraw/zinc/89/20/40/201892040.db2.gz JQMUITLGRIMSLG-UHFFFAOYSA-N 0 0 333.725 3.908 1 0 EHAFRN COc1ccc(C2=NNC(=O)[C@@H]3CCCC[C@@H]23)cc1OC1CCCC1 ZINC000013474136 201896791 /nfs/dbraw/zinc/89/67/91/201896791.db2.gz VVVNSVYXTOMPJW-HZPDHXFCSA-N 0 0 342.439 3.657 1 0 EHAFRN C[C@@H]1CC[C@H]2C(=O)O[C@@H](C)CN2[C@H]1c1ccc(Br)cc1 ZINC000013782962 201915518 /nfs/dbraw/zinc/91/55/18/201915518.db2.gz UVNCKUCDEJMPKS-FDRIWYBQSA-N 0 0 338.245 3.536 1 0 EHAFRN O=C1NC(=O)[C@@H](Cc2ccc3c(c2)CC[C@H](C2CCCCC2)O3)S1 ZINC000026962912 202149986 /nfs/dbraw/zinc/14/99/86/202149986.db2.gz JFWPCWZTIJKSEU-NVXWUHKLSA-N 0 0 345.464 3.855 1 0 EHAFRN CC(C)=CCC(=O)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@@H]1O ZINC000027425718 202154883 /nfs/dbraw/zinc/15/48/83/202154883.db2.gz XRDHAXIOHKTIGF-VOCXKCLISA-N 0 0 338.488 3.567 1 0 EHAFRN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccn2)C([N+](=O)[O-])=C(C)N1 ZINC000027558807 202157277 /nfs/dbraw/zinc/15/72/77/202157277.db2.gz BFPFNLZJTIHVSQ-PWVLXBNSSA-N 0 0 331.372 3.590 1 0 EHAFRN CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O ZINC000028263859 202168225 /nfs/dbraw/zinc/16/82/25/202168225.db2.gz UUSSTJBDWHEZEH-UHFFFAOYSA-N 0 0 328.460 3.532 1 0 EHAFRN [NH3+][C@H](CCSCc1ccc(Cl)c(Cl)c1Cl)C(=O)[O-] ZINC000028570308 202172869 /nfs/dbraw/zinc/17/28/69/202172869.db2.gz FTFTWVIFFSIXMK-MRVPVSSYSA-N 0 0 328.648 3.682 1 0 EHAFRN C[C@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1 ZINC000028826530 202177581 /nfs/dbraw/zinc/17/75/81/202177581.db2.gz PARBHVFFXUAMCV-XVSDVWIESA-N 0 0 345.826 3.501 1 0 EHAFRN Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@H](c1ccccc1)O3 ZINC000028866974 202178369 /nfs/dbraw/zinc/17/83/69/202178369.db2.gz VICXCCIJNUZKDG-GOSISDBHSA-N 0 0 349.434 3.719 1 0 EHAFRN CCCN(CCC)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1 ZINC000028866204 202178422 /nfs/dbraw/zinc/17/84/22/202178422.db2.gz SVGRBGSDDCOVSX-UHFFFAOYSA-N 0 0 335.398 3.574 1 0 EHAFRN COc1cc2c(cc1OC)[C@@H](c1ccccc1Br)NCC2 ZINC000029125338 202181719 /nfs/dbraw/zinc/18/17/19/202181719.db2.gz AXOQZSCPPBRDTD-QGZVFWFLSA-N 0 0 348.240 3.701 1 0 EHAFRN COP(=O)(OC)O[C@H](c1ccc(F)cc1)P(=O)(OC)OC ZINC000029224760 202182610 /nfs/dbraw/zinc/18/26/10/202182610.db2.gz BJCMUYYXNMUCGG-NSHDSACASA-N 0 0 342.196 3.728 1 0 EHAFRN C[C@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O ZINC000029206078 202183027 /nfs/dbraw/zinc/18/30/27/202183027.db2.gz HKJDKJAZZLLONW-KIJMRWFMSA-N 0 0 329.293 3.907 1 0 EHAFRN CCc1c(=O)[nH]c(=O)n(CC2CCC2)c1Sc1cc(C)cc(C)c1 ZINC000033982440 202271769 /nfs/dbraw/zinc/27/17/69/202271769.db2.gz RQLJMFJBLWRMIZ-UHFFFAOYSA-N 0 0 344.480 3.667 1 0 EHAFRN CCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 ZINC000034319150 202272391 /nfs/dbraw/zinc/27/23/91/202272391.db2.gz OKIGMIWWMUOWHE-BQFCYCMXSA-N 0 0 333.863 3.732 1 0 EHAFRN CCc1nnc(NC(=O)c2cc3ccc4ccc(C)nc4c3[nH]2)s1 ZINC000035373882 202300061 /nfs/dbraw/zinc/30/00/61/202300061.db2.gz XZPRFTHBOXTYJF-UHFFFAOYSA-N 0 0 337.408 3.691 1 0 EHAFRN Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C ZINC000036380280 202323620 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/nfs/dbraw/zinc/00/13/12/204001312.db2.gz YLBXVFYTLDRSNS-UHFFFAOYSA-N 0 0 346.217 3.543 1 0 EHAFRN CCNC(=S)N1N=C(c2ccccn2)C[C@H]1c1cccc(Cl)c1 ZINC000103193125 204066128 /nfs/dbraw/zinc/06/61/28/204066128.db2.gz XPKALEDOXMALCQ-INIZCTEOSA-N 0 0 344.871 3.781 1 0 EHAFRN CCCCOCCOCCOCc1cc2c(cc1CCC)CCO2 ZINC000103185586 204066269 /nfs/dbraw/zinc/06/62/69/204066269.db2.gz RHNJEHPJRCIZHR-UHFFFAOYSA-N 0 0 336.472 3.924 1 0 EHAFRN Cc1ccc(NC(=O)c2c(NO)cc(-c3ccccc3)oc2=O)cc1 ZINC000103241649 204069514 /nfs/dbraw/zinc/06/95/14/204069514.db2.gz JUGYOYBTJABFNJ-UHFFFAOYSA-N 0 0 336.347 3.669 1 0 EHAFRN O=C1[C@@H]([C@H](O)c2cccc(Cl)c2)CCCN1Cc1ccccc1 ZINC000103284589 204071743 /nfs/dbraw/zinc/07/17/43/204071743.db2.gz KVSUHCXJPBQPTQ-QZTJIDSGSA-N 0 0 329.827 3.812 1 0 EHAFRN CC[C@@]1(C(=O)NCCc2cnc(Cl)s2)[C@@H](C)C1(Cl)Cl ZINC000103296432 204072691 /nfs/dbraw/zinc/07/26/91/204072691.db2.gz BQRCCTFLOJUJJL-HQJQHLMTSA-N 0 0 341.691 3.675 1 0 EHAFRN CCc1cccc(NC(=O)c2cnn3c2nc(C)cc3C(F)F)c1 ZINC000102863940 204053152 /nfs/dbraw/zinc/05/31/52/204053152.db2.gz LDRWLVPALRBOFK-UHFFFAOYSA-N 0 0 330.338 3.743 1 0 EHAFRN O=C(NC1CCCCCC1)[C@H]1c2ccccc2C(=O)N2CCCC[C@H]12 ZINC000006769450 201697220 /nfs/dbraw/zinc/69/72/20/201697220.db2.gz YVILSBOZZPXKGI-MOPGFXCFSA-N 0 0 340.467 3.618 1 0 EHAFRN CCN(CC)C(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 ZINC000064622017 214796726 /nfs/dbraw/zinc/79/67/26/214796726.db2.gz GITMLWYZKIXVRH-UHFFFAOYSA-N 0 0 326.421 3.534 1 0 EHAFRN O=c1[nH]c2c(Cl)cc(Cl)cc2c2nc(-c3ccccc3)nn21 ZINC000013860968 201919090 /nfs/dbraw/zinc/91/90/90/201919090.db2.gz LHOMBPYUYAHXIV-UHFFFAOYSA-N 0 0 331.162 3.957 1 0 EHAFRN Cc1noc(-c2ccc(C)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)c1C ZINC000020580499 202050505 /nfs/dbraw/zinc/05/05/05/202050505.db2.gz JINYBWLIKZIXTO-ZDUSSCGKSA-N 0 0 348.468 3.830 1 0 EHAFRN COc1ccc(C(=O)Nc2ccncc2Cl)c2cc(C(C)=O)oc21 ZINC000026267142 202141871 /nfs/dbraw/zinc/14/18/71/202141871.db2.gz SHWIKYNKCMPTHS-UHFFFAOYSA-N 0 0 344.754 3.945 1 0 EHAFRN COc1cc2c(c(OC)c1OC)[C@H](c1ccc3c(c1)OCO3)CCC2 ZINC000026497620 202144338 /nfs/dbraw/zinc/14/43/38/202144338.db2.gz VYYOZKBJOCHYIJ-AWEZNQCLSA-N 0 0 342.391 3.909 1 0 EHAFRN COc1cc2c(cc1OC)C(C(=O)c1ccccc1Cl)=NCC2 ZINC000026669751 202147034 /nfs/dbraw/zinc/14/70/34/202147034.db2.gz KKAXMVWYGSZHMV-UHFFFAOYSA-N 0 0 329.783 3.585 1 0 EHAFRN O=[S@](C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12)c1ccccc1 ZINC000027884191 202161817 /nfs/dbraw/zinc/16/18/17/202161817.db2.gz HTVFYUVEJALYGO-FBLLAGFSSA-N 0 0 345.467 3.938 1 0 EHAFRN CNC(=O)N(C)[C@H]1c2ccc(C(F)(F)F)cc2Oc2ncccc21 ZINC000028006979 202164398 /nfs/dbraw/zinc/16/43/98/202164398.db2.gz KEPHBXZJUZRJMK-ZDUSSCGKSA-N 0 0 337.301 3.567 1 0 EHAFRN CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1 ZINC000028220768 202166944 /nfs/dbraw/zinc/16/69/44/202166944.db2.gz IUQGCASIGSSLDX-UHFFFAOYSA-N 0 0 328.416 3.624 1 0 EHAFRN CC(C)=CC[C@@H](O)[C@H](C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2 ZINC000027882083 202161211 /nfs/dbraw/zinc/16/12/11/202161211.db2.gz NVOIVNCGPIYQLV-LTFPLMDUSA-N 0 0 340.504 3.599 1 0 EHAFRN CO[C@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1 ZINC000028463556 202171212 /nfs/dbraw/zinc/17/12/12/202171212.db2.gz GOKCUAGZJCANPH-GFCCVEGCSA-N 0 0 345.449 3.782 1 0 EHAFRN O=C(N[C@@H]1CN2CCC1CC2)c1ccc(-c2ccccc2Cl)s1 ZINC000028521319 202171244 /nfs/dbraw/zinc/17/12/44/202171244.db2.gz DBQAISAIFZUCHJ-OAHLLOKOSA-N 0 0 346.883 3.893 1 0 EHAFRN C[C@@H]1O[C@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1 ZINC000028826587 202177766 /nfs/dbraw/zinc/17/77/66/202177766.db2.gz PARBHVFFXUAMCV-BOFPYLFWSA-N 0 0 345.826 3.501 1 0 EHAFRN Cc1c(=O)[nH]c(N2CCCCCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000028866758 202179155 /nfs/dbraw/zinc/17/91/55/202179155.db2.gz PRPZOZFRKPGSLL-GFCCVEGCSA-N 0 0 347.409 3.889 1 0 EHAFRN C[C@@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccccc1 ZINC000029069811 202180778 /nfs/dbraw/zinc/18/07/78/202180778.db2.gz DPKHRWMGXRDLLO-SECBINFHSA-N 0 0 327.327 3.984 1 0 EHAFRN CCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)C=C[C@H](C)O1 ZINC000029133560 202182101 /nfs/dbraw/zinc/18/21/01/202182101.db2.gz VOCPUOQHFWTXRO-VHSXEESVSA-N 0 0 326.348 3.503 1 0 EHAFRN CC(=O)Oc1ccc2cc3n(c2c1)CCc1cc(OC(C)=O)ccc1-3 ZINC000029345743 202185303 /nfs/dbraw/zinc/18/53/03/202185303.db2.gz YMUKXXDMSVKCEU-UHFFFAOYSA-N 0 0 335.359 3.715 1 0 EHAFRN COC(=O)c1cccc([C@H]2[C@@H](C)N=CN2Nc2cccc(Cl)c2)c1 ZINC000029327286 202185552 /nfs/dbraw/zinc/18/55/52/202185552.db2.gz OHGGTSHOCBRKHO-SJKOYZFVSA-N 0 0 343.814 3.927 1 0 EHAFRN c1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1 ZINC000031872428 202212052 /nfs/dbraw/zinc/21/20/52/202212052.db2.gz RQQICBVJVOOZOB-UHFFFAOYSA-N 0 0 332.447 3.739 1 0 EHAFRN O[C@]1(Cc2ccc3ccccc3c2)c2ccccc2C2=NCCCN21 ZINC000034821445 202277625 /nfs/dbraw/zinc/27/76/25/202277625.db2.gz CGNWISKVGHJHDK-JOCHJYFZSA-N 0 0 328.415 3.694 1 0 EHAFRN Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1 ZINC000034804169 202277714 /nfs/dbraw/zinc/27/77/14/202277714.db2.gz VVQLTBMDKFGZNY-UHFFFAOYSA-N 0 0 342.354 3.886 1 0 EHAFRN O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1ccc(Br)cn1 ZINC000034817147 202277877 /nfs/dbraw/zinc/27/78/77/202277877.db2.gz VECCXZNGEIRTRX-IAQYHMDHSA-N 0 0 349.615 3.875 1 0 EHAFRN COc1ccc(N(C)c2nc(C)nc3ccc(NC(C)=O)cc32)cc1 ZINC000035857827 202310981 /nfs/dbraw/zinc/31/09/81/202310981.db2.gz BIJVDSZGTYBDGS-UHFFFAOYSA-N 0 0 336.395 3.673 1 0 EHAFRN CC(=O)n1cc(-c2ccnc(NC3CCCCC3)n2)c2cccnc21 ZINC000036124468 202316014 /nfs/dbraw/zinc/31/60/14/202316014.db2.gz UOXBVHRCZIPJEI-UHFFFAOYSA-N 0 0 335.411 3.898 1 0 EHAFRN CC1(C)C=Cc2c(ccc3c2O[C@@H](O)[C@@H]2c4ccc(O)cc4O[C@H]32)O1 ZINC000013431326 201057168 /nfs/dbraw/zinc/05/71/68/201057168.db2.gz YTPKRSILLIAZAA-BHIYHBOVSA-N 0 0 338.359 3.505 1 0 EHAFRN Cc1ccc([C@H]2OC(=O)O[C@]2(Cn2cncn2)c2ccc(C)cc2)cc1 ZINC000026008660 201385469 /nfs/dbraw/zinc/38/54/69/201385469.db2.gz SZECVRQNFDXUCS-UYAOXDASSA-N 0 0 349.390 3.699 1 0 EHAFRN CC(=O)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000000412542 201468951 /nfs/dbraw/zinc/46/89/51/201468951.db2.gz UBFDGFJFNNKPQF-UHFFFAOYSA-N 0 0 348.446 3.736 3 0 EHAFRN CC(C)(C)C12COC(c3ccc(Br)cc3)(OC1)OC2 ZINC000005351513 201648922 /nfs/dbraw/zinc/64/89/22/201648922.db2.gz WVJTXFQAOGLCIC-UHFFFAOYSA-N 0 0 327.218 3.669 1 0 EHAFRN CCCOc1ccc(Cl)cc1CNc1ncnc2oc(C)nc21 ZINC000063845771 202809850 /nfs/dbraw/zinc/80/98/50/202809850.db2.gz CRIJVTQXERTGRG-UHFFFAOYSA-N 0 0 332.791 3.981 1 0 EHAFRN C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072135700 203167830 /nfs/dbraw/zinc/16/78/30/203167830.db2.gz HABYHHAEXZCLGB-VNCFFDDESA-N 0 0 333.516 3.847 1 0 EHAFRN [NH3+][C@@H](Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)[O-] ZINC000072180040 203182278 /nfs/dbraw/zinc/18/22/78/203182278.db2.gz LVBSWFLDVHDKNE-IBGZPJMESA-N 0 0 339.366 3.512 1 0 EHAFRN Nc1nnc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)C2)o1 ZINC000073065142 203255796 /nfs/dbraw/zinc/25/57/96/203255796.db2.gz DFMWTSPQFQXNHY-OAHLLOKOSA-N 0 0 339.786 3.661 1 0 EHAFRN Cc1cccc(N2C(=O)CS[C@H]2c2c(Cl)cncc2Cl)n1 ZINC000073157177 203258802 /nfs/dbraw/zinc/25/88/02/203258802.db2.gz IECKWJKZQJDEOK-AWEZNQCLSA-N 0 0 340.235 3.870 1 0 EHAFRN COC(=O)c1c(-c2ccc(C)cc2)ccn(Cc2ccccc2)c1=O ZINC000073196688 203259721 /nfs/dbraw/zinc/25/97/21/203259721.db2.gz ZAZRJRGFEISLJD-UHFFFAOYSA-N 0 0 333.387 3.659 1 0 EHAFRN Cc1noc2c1[C@@H](c1ccc(Br)cc1)SCC(=O)N2 ZINC000073220697 203260702 /nfs/dbraw/zinc/26/07/02/203260702.db2.gz NUODFLXPXBUAKD-GFCCVEGCSA-N 0 0 339.214 3.520 1 0 EHAFRN O=C1N=NC(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)O1 ZINC000073245019 203262256 /nfs/dbraw/zinc/26/22/56/203262256.db2.gz BJQZXZCBJBYLRM-HNNXBMFYSA-N 0 0 340.770 3.784 1 0 EHAFRN COc1ccc(-c2c3c(nc4ncn5ncnc5c42)[C@H](C)CCC3)cc1 ZINC000096906364 203899219 /nfs/dbraw/zinc/89/92/19/203899219.db2.gz FBZAZMGVGZREJO-GFCCVEGCSA-N 0 0 345.406 3.788 1 0 EHAFRN COc1cc(C(=O)c2cc3cc(N)ccc3s2)cc(OC)c1OC ZINC000103233952 204069042 /nfs/dbraw/zinc/06/90/42/204069042.db2.gz VLKRUYISSBQNBB-UHFFFAOYSA-N 0 0 343.404 3.740 1 0 EHAFRN Cc1cccc(NC(=O)c2c(NO)cc(-c3ccccc3)oc2=O)c1 ZINC000103241646 204069546 /nfs/dbraw/zinc/06/95/46/204069546.db2.gz OJYYIQOHUXFKRP-UHFFFAOYSA-N 0 0 336.347 3.669 1 0 EHAFRN CC(=O)Nc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O ZINC000103271085 204070105 /nfs/dbraw/zinc/07/01/05/204070105.db2.gz KNTYGFGVLHHOQN-UHFFFAOYSA-N 0 0 343.766 3.984 1 0 EHAFRN CCOP(=O)(OCC)[C@H](C)OC(=O)COc1ccc(C)cc1 ZINC000103277830 204071795 /nfs/dbraw/zinc/07/17/95/204071795.db2.gz WGEBMURQBQVAFO-CYBMUJFWSA-N 0 0 330.317 3.529 1 0 EHAFRN O=C1[C@H]([C@@H](O)c2ccc3ccccc3n2)CCCN1Cc1ccccc1 ZINC000103295706 204072979 /nfs/dbraw/zinc/07/29/79/204072979.db2.gz GKEQPPKDUAESCX-GHTZIAJQSA-N 0 0 346.430 3.707 1 0 EHAFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 ZINC000103351577 204075458 /nfs/dbraw/zinc/07/54/58/204075458.db2.gz UJPRDAUKHNVEHP-KRWDZBQOSA-N 0 0 326.396 3.699 1 0 EHAFRN CCCc1cc(=O)oc2cc(NC(C)=O)c3c(c12)OC(C)(C)C=C3 ZINC000169342926 206552079 /nfs/dbraw/zinc/55/20/79/206552079.db2.gz YVRRVDPDWLPZRT-UHFFFAOYSA-N 0 0 327.380 3.888 1 0 EHAFRN COc1ccc(-c2ccc(S(=O)(=O)NCCC(C)C)cc2)cc1 ZINC000169350812 206553433 /nfs/dbraw/zinc/55/34/33/206553433.db2.gz NGNJIYRULOHRTN-UHFFFAOYSA-N 0 0 333.453 3.687 1 0 EHAFRN CCCCC[C@@H]1/C=C/[C@@H]2C(=O)C[C@H](O)[C@@H]2C/C=C/CCCC(=O)O1 ZINC000169366229 206553786 /nfs/dbraw/zinc/55/37/86/206553786.db2.gz HZYSFMCHNGCKLZ-IJUUQRTHSA-N 0 0 334.456 3.731 1 0 EHAFRN C[C@H]1CO[C@]2(C)Oc3c(ccc4c3C[C@@H]3[C@@H](C)CO[C@]3(C)O4)C[C@H]12 ZINC000096900980 218896228 /nfs/dbraw/zinc/89/62/28/218896228.db2.gz WVWQOPVABKDLEQ-XZRFTHSASA-N 0 0 330.424 3.554 1 0 EHAFRN CC(C)N1C(=O)N[C@H](c2cccc(F)c2)c2cc3c(cc21)OCO3 ZINC000039290286 132397081 /nfs/dbraw/zinc/39/70/81/132397081.db2.gz SLSJIUVGQLHRNL-QGZVFWFLSA-N 0 0 328.343 3.582 1 0 EHAFRN CC1(C)C=Cc2c(O)ccc([C@H]3COc4cc(O)ccc4C3=O)c2O1 ZINC000003871111 560190897 /nfs/dbraw/zinc/19/08/97/560190897.db2.gz NUHWTADXTBESTA-OAHLLOKOSA-N 0 0 338.359 3.641 1 0 in-vitro EHAFRN COc1ccc(N2C(=O)[C@@H]3CCCN3[C@@H]2c2ccccc2)cc1Cl ZINC000008548249 201752178 /nfs/dbraw/zinc/75/21/78/201752178.db2.gz KVYTUGDDUBFAEA-WMZOPIPTSA-N 0 0 342.826 3.858 3 0 EHAFRN Cc1c2cccc(F)c2oc1C(=O)N[C@H](C)Cc1cccc(C)n1 ZINC000012320889 201838172 /nfs/dbraw/zinc/83/81/72/201838172.db2.gz BFVDDSCJDPSGBJ-GFCCVEGCSA-N 0 0 326.371 3.945 3 0 EHAFRN Cc1ccc2c(c1Br)CCN2C(=O)Nc1cccnc1 ZINC000013779424 201915711 /nfs/dbraw/zinc/91/57/11/201915711.db2.gz NLNBNROVVZQUSP-UHFFFAOYSA-N 0 0 332.201 3.747 1 0 EHAFRN Cc1ccc(S(=O)(=O)Nc2ccc3c(C)c(C)c(=O)oc3c2)cc1 ZINC000013835565 201918826 /nfs/dbraw/zinc/91/88/26/201918826.db2.gz GGVVUZKWLRJYDH-UHFFFAOYSA-N 0 0 343.404 3.519 1 0 EHAFRN CC(C)(O)[C@@H]1Cc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3)O1 ZINC000013379897 290998366 /nfs/dbraw/zinc/99/83/66/290998366.db2.gz RXOBZEGNJOADLO-WMZOPIPTSA-N 0 0 326.392 3.533 1 0 biogenic,in-vitro EHAFRN C[C@H]1Oc2cc(O)c3c(c2C1(C)C)O[C@@H](c1ccc(O)cc1)CC3=O ZINC000014825096 291003546 /nfs/dbraw/zinc/00/35/46/291003546.db2.gz KITUBOBTRYFYBY-MEBBXXQBSA-N 0 0 340.375 3.863 1 0 biogenic,in-vitro EHAFRN c1ccc(Cn2c3ccccc3nc2Cn2nnc3ccccc32)cc1 ZINC000026269348 202141586 /nfs/dbraw/zinc/14/15/86/202141586.db2.gz KKKNJYGFPMUDLF-UHFFFAOYSA-N 0 0 339.402 3.878 1 0 EHAFRN COc1ccc(C2=CN3C(=O)C(Cc4ccccc4)N=C3C=N2)cc1 ZINC000026386222 202143318 /nfs/dbraw/zinc/14/33/18/202143318.db2.gz LYMWIEGYGILBSV-UHFFFAOYSA-N 0 0 331.375 3.701 1 0 EHAFRN CCOC1(CCN(C)C(C)=O)c2ccccc2CCc2ccccc21 ZINC000026661754 202146294 /nfs/dbraw/zinc/14/62/94/202146294.db2.gz URNNMEDZCZESMJ-UHFFFAOYSA-N 0 0 337.463 3.934 1 0 EHAFRN COc1cc2c(cc1OC)C(C(=O)c1ccc(Cl)cc1)=NCC2 ZINC000026674006 202146303 /nfs/dbraw/zinc/14/63/03/202146303.db2.gz BPSSBPHRIFANLV-UHFFFAOYSA-N 0 0 329.783 3.585 1 0 EHAFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C)C1C(=O)OCC ZINC000026816359 202147637 /nfs/dbraw/zinc/14/76/37/202147637.db2.gz FPXKPEYPNBANNM-JIUKNFRESA-N 0 0 329.396 3.878 1 0 EHAFRN C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=N)C(C)(C)O1 ZINC000026727428 202147955 /nfs/dbraw/zinc/14/79/55/202147955.db2.gz JQZXJPJSCJINBX-CJPOYQPDSA-N 0 0 325.364 3.831 1 0 EHAFRN C[C@@H]1CC(=O)NN=C1c1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1 ZINC000027201711 202153139 /nfs/dbraw/zinc/15/31/39/202153139.db2.gz MVLVRFZXYXFSCK-MRVPVSSYSA-N 0 0 344.827 3.805 1 0 EHAFRN OCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1 ZINC000027524437 202155960 /nfs/dbraw/zinc/15/59/60/202155960.db2.gz IDYORHLXHWWCGG-UHFFFAOYSA-N 0 0 348.381 3.835 1 0 EHAFRN C[C@H](C(=O)N(C)C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O ZINC000027556582 202156622 /nfs/dbraw/zinc/15/66/22/202156622.db2.gz DVZKXLYXWWQKDT-NWANDNLSSA-N 0 0 331.481 3.973 1 0 EHAFRN CO[C@@]1(C)C[C@H](c2ccccc2)c2c(=O)oc3ccc(O)cc3c2O1 ZINC000027558083 202158111 /nfs/dbraw/zinc/15/81/11/202158111.db2.gz BZHUMHCHTRYRMG-FOIQADDNSA-N 0 0 338.359 3.776 1 0 EHAFRN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C([N+](=O)[O-])=C(C)N1 ZINC000027558751 202158194 /nfs/dbraw/zinc/15/81/94/202158194.db2.gz AIWPYENYTPMLDC-XIGQLOAZSA-N 0 0 343.383 3.877 1 0 EHAFRN O=C1C[C@H](O)C[C@@H](CCc2ccc(Br)c3ccccc23)O1 ZINC000027868574 202161125 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CN(C)C(=O)N1Cc2cc(Cl)ccc2[C@H](c2cccc(O)c2)C1 ZINC000028572588 202172637 /nfs/dbraw/zinc/17/26/37/202172637.db2.gz NTIXMOSJPWCFFC-KRWDZBQOSA-N 0 0 330.815 3.675 1 0 EHAFRN OC[C@H]1C[C@](O)(c2ccccc2Cl)[C@@H](c2ccccc2Cl)O1 ZINC000028648838 202173740 /nfs/dbraw/zinc/17/37/40/202173740.db2.gz SCAKDJFKHIJTNR-LQAWEQHXSA-N 0 0 339.218 3.704 1 0 EHAFRN Cc1nc2c3c(c(C4=NCCO4)cn2c1C)CC[C@H](c1ccccc1)O3 ZINC000028867302 202178737 /nfs/dbraw/zinc/17/87/37/202178737.db2.gz FHUKUZLISTZZHW-GOSISDBHSA-N 0 0 347.418 3.794 1 0 EHAFRN Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)[C@@H](C)CNC4=O)cc1 ZINC000028902111 202178900 /nfs/dbraw/zinc/17/89/00/202178900.db2.gz MEILYTFCNYTEMN-LBPRGKRZSA-N 0 0 333.391 3.576 1 0 EHAFRN O[C@]1(Cc2ccc(Cl)cc2)c2ccccc2C2=NCCCCN21 ZINC000028954302 202179640 /nfs/dbraw/zinc/17/96/40/202179640.db2.gz DZOYYOBFPTZTLD-LJQANCHMSA-N 0 0 326.827 3.584 1 0 EHAFRN O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCc2cc(O)ccc2C1 ZINC000029132790 202182147 /nfs/dbraw/zinc/18/21/47/202182147.db2.gz 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O=C1[C@@H]([C@H](O)c2cnc3ccccc3c2)CCCN1Cc1ccccc1 ZINC000103295688 219285099 /nfs/dbraw/zinc/28/50/99/219285099.db2.gz YKUXXJIJRLTFPD-TZIWHRDSSA-N 0 0 346.430 3.707 1 0 EHAFRN C[C@H](c1cccc(F)c1)n1cnc2c1ncnc2Nc1cccc(N)c1 ZINC000040934708 213401387 /nfs/dbraw/zinc/40/13/87/213401387.db2.gz VKIGGKAXMPBIEE-GFCCVEGCSA-N 0 0 348.385 3.901 1 0 EHAFRN O=C1CCC2(Oc3cccc4cccc(c43)O2)c2c(O)ccc(O)c21 ZINC000040848185 213393412 /nfs/dbraw/zinc/39/34/12/213393412.db2.gz CDNGGUFYOISKCW-UHFFFAOYSA-N 0 0 334.327 3.852 1 0 EHAFRN COc1cccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)c1 ZINC000040834911 213391087 /nfs/dbraw/zinc/39/10/87/213391087.db2.gz XEVZVBKTRGFDAO-UHFFFAOYSA-N 0 0 326.331 3.817 1 0 EHAFRN CC(=O)O[C@H](CCc1ccc(O)cc1)CC(=O)CCc1ccccc1 ZINC000070455136 290998365 /nfs/dbraw/zinc/99/83/65/290998365.db2.gz ZGRUCQHBPJJURU-OAQYLSRUSA-N 0 0 340.419 3.849 1 0 biogenic,in-vitro EHAFRN COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@H]1[C@@]2(C)CCC(=O)C1(C)C ZINC000014719601 291001818 /nfs/dbraw/zinc/00/18/18/291001818.db2.gz 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214706652 /nfs/dbraw/zinc/70/66/52/214706652.db2.gz WPNGDOZEXVRNMZ-ZBEGNZNMSA-N 0 0 336.432 3.878 1 0 EHAFRN Cc1cc(C)n(-c2[n-][nH+]c(N3CCCCC3)c3c4ccccc4nc2-3)n1 ZINC000101269160 219120860 /nfs/dbraw/zinc/12/08/60/219120860.db2.gz NBDSVWFSYOKGIM-UHFFFAOYSA-N 0 0 346.438 3.856 1 0 EHAFRN COc1cc2cc(C(=O)c3ccc(C)cc3)[nH]c2c(OC)c1OC ZINC000066076523 215006151 /nfs/dbraw/zinc/00/61/51/215006151.db2.gz SNVDUKUUGGHQBW-UHFFFAOYSA-N 0 0 325.364 3.733 1 0 EHAFRN Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc32)o1 ZINC000066111629 215014077 /nfs/dbraw/zinc/01/40/77/215014077.db2.gz CKDWOGPERMRQQY-UHFFFAOYSA-N 0 0 330.347 3.846 1 0 EHAFRN COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1 ZINC000066167060 215019196 /nfs/dbraw/zinc/01/91/96/215019196.db2.gz REIGRVDNVZOVDL-UHFFFAOYSA-N 0 0 331.375 3.808 1 0 in-vitro EHAFRN Cc1ccc2c(c1)[C@H]1CCC[C@@H]3[C@@H]1N2CC(=O)N3Cc1ccccc1 ZINC000003894267 210085348 /nfs/dbraw/zinc/08/53/48/210085348.db2.gz PZJPBWRMOCJEBR-NQSCKRDGSA-N 0 0 332.447 3.862 1 0 EHAFRN 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/nfs/dbraw/zinc/29/80/59/213298059.db2.gz KVPALVACWJUWHG-XYEHWOGUSA-N 0 0 338.447 3.645 1 0 EHAFRN COC(=O)c1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2 ZINC000039158167 213231574 /nfs/dbraw/zinc/23/15/74/213231574.db2.gz CAJUOEHGLGBBGH-UHFFFAOYSA-N 0 0 326.348 3.736 1 0 EHAFRN O=CN1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc2cccnc21 ZINC000000526626 209646970 /nfs/dbraw/zinc/64/69/70/209646970.db2.gz GFGHEWIJVIJRTN-NRFANRHFSA-N 0 0 327.387 3.820 1 0 EHAFRN CNc1ccnc2sc3c(ccn(-c4ccc(Cl)cc4)c3=O)c21 ZINC000035284367 213016466 /nfs/dbraw/zinc/01/64/66/213016466.db2.gz GIMODLKOZWMPLJ-UHFFFAOYSA-N 0 0 341.823 3.717 1 0 EHAFRN CC[C@@H](C)NC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2 ZINC000000423305 209586122 /nfs/dbraw/zinc/58/61/22/209586122.db2.gz VFNYOYPWHGVQTQ-CQSZACIVSA-N 0 0 345.439 3.648 1 0 EHAFRN CC(=O)N[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1 ZINC000072114734 216011382 /nfs/dbraw/zinc/01/13/82/216011382.db2.gz LFJIEPKVRUAPGF-MRXNPFEDSA-N 0 0 346.224 3.899 1 0 EHAFRN COc1ccc2c(c1)[nH]c1c2cc(C=O)c(O)c1C[C@H]1OC1(C)C 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CCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S ZINC000013679309 211608398 /nfs/dbraw/zinc/60/83/98/211608398.db2.gz YSZUXTBLAIHTCR-UHFFFAOYSA-N 0 0 338.476 3.837 1 0 EHAFRN CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1C ZINC000013672275 211604316 /nfs/dbraw/zinc/60/43/16/211604316.db2.gz FFBUJODBLJEOGU-UHFFFAOYSA-N 0 0 327.380 3.719 1 0 EHAFRN Cc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12 ZINC000012405803 211370855 /nfs/dbraw/zinc/37/08/55/211370855.db2.gz YZDILWBBOMDJNC-UHFFFAOYSA-N 0 0 325.755 3.676 1 0 EHAFRN O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CC(Cc2ccccc2)=NO1 ZINC000012190403 211314762 /nfs/dbraw/zinc/31/47/62/211314762.db2.gz MUKJFJMQGHGIIJ-WOJBJXKFSA-N 0 0 334.419 3.568 1 0 EHAFRN COC(=O)C/C=C/[C@@H](C)[C@H](OC)c1ccccc1Br ZINC000007992083 210880104 /nfs/dbraw/zinc/88/01/04/210880104.db2.gz WPCOPGOEBYZGMO-UUILKCMMSA-N 0 0 327.218 3.892 1 0 EHAFRN CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(O)c3)nc21 ZINC000005841929 210546411 /nfs/dbraw/zinc/54/64/11/210546411.db2.gz IKZVNDBXJCSUFF-UHFFFAOYSA-N 0 0 346.390 3.597 1 0 EHAFRN C[C@@H]1CC(=O)N(CC(=O)Nc2ccccc2)c2ccccc2S1 ZINC000005052092 210375428 /nfs/dbraw/zinc/37/54/28/210375428.db2.gz LBMGDAZBAUGLQC-CYBMUJFWSA-N 0 0 326.421 3.543 1 0 EHAFRN Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000004870039 210308093 /nfs/dbraw/zinc/30/80/93/210308093.db2.gz BOYZVVONRGESGF-BFHYXJOUSA-N 0 0 335.831 3.956 1 0 EHAFRN CC(=O)[C@@]12[C@H](c3ccccc3)[C@@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@@H]32 ZINC000169313521 527139458 /nfs/dbraw/zinc/13/94/58/527139458.db2.gz ALNREWIJIWNNFA-GXQSQTKBSA-N 0 0 346.430 3.514 1 0 EHAFRN CC1=C2CC[C@H](C)[C@H]3CC[C@](C)(O)[C@H](CC/C(C)=C\[C@@H]2OC1=O)O3 ZINC000169293507 528095568 /nfs/dbraw/zinc/09/55/68/528095568.db2.gz UIXXPUQGCNBHRT-BHTJFFNRSA-N 0 0 334.456 3.683 1 0 EHAFRN CCOC(=O)c1sc(-c2ccnc(N)c2)nc1-c1ccccc1 ZINC000169342570 528393026 /nfs/dbraw/zinc/39/30/26/528393026.db2.gz RASJZYQBQWRVNB-UHFFFAOYSA-N 0 0 325.393 3.631 1 0 EHAFRN CC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C(\C)C[C@@H](C)[C@H]1OC(=O)[C@H]1C ZINC000003872409 560190977 /nfs/dbraw/zinc/19/09/77/560190977.db2.gz WOISDAHQBUYEAF-LMVUJJIXSA-N 0 0 338.488 3.769 1 0 in-vitro EHAFRN CCN1c2ncc(Cc3ccccc3)cc2C(=O)N(C)c2cccnc21 ZINC000005842379 581095865 /nfs/dbraw/zinc/09/58/65/581095865.db2.gz VSEYNHJGEGEYBA-UHFFFAOYSA-N 0 0 344.418 3.815 1 0 EHAFRN O=C(Nc1ccc(O)cc1Cl)c1cc(NC2CCCCC2)ncn1 ZINC000049525585 214013661 /nfs/dbraw/zinc/01/36/61/214013661.db2.gz JCXGHZCWAHCYGY-UHFFFAOYSA-N 0 0 346.818 3.833 1 0 EHAFRN COc1ccc(Cc2cc3nc(C)nc(N4CCCCC4)c3[nH]2)cc1 ZINC000100867688 219110393 /nfs/dbraw/zinc/11/03/93/219110393.db2.gz WWHUSMQIDHWTLS-UHFFFAOYSA-N 0 0 336.439 3.808 1 0 EHAFRN COc1cc2c(c(OC)c1OC)[C@H](OC)C[C@@H](c1ccccc1)O2 ZINC000049110046 213987555 /nfs/dbraw/zinc/98/75/55/213987555.db2.gz IMKNBXLCVBCZGQ-UONOGXRCSA-N 0 0 330.380 3.924 1 0 EHAFRN CCN(C)c1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1 ZINC000101304794 219121884 /nfs/dbraw/zinc/12/18/84/219121884.db2.gz PGNLLDGLIVBRMN-UHFFFAOYSA-N 0 0 339.391 3.933 1 0 EHAFRN CCCC1=Nc2ncnn2[C@@H](c2sccc2C)C1C(=O)OCC ZINC000101963062 219176147 /nfs/dbraw/zinc/17/61/47/219176147.db2.gz PDUQIBRCGFPGER-MLJWKTOOSA-N 0 0 332.429 3.930 1 0 EHAFRN COc1cc2oc(C)cc(=O)c2c(OCc2ccccc2)c1OC ZINC000066100664 215010434 /nfs/dbraw/zinc/01/04/34/215010434.db2.gz HMSWMMPSKLQDAO-UHFFFAOYSA-N 0 0 326.348 3.698 1 0 EHAFRN Clc1cccc(Nc2nc(-c3nn[nH]n3)cc3sccc32)c1 ZINC000066101639 215011638 /nfs/dbraw/zinc/01/16/38/215011638.db2.gz NWIMKTFZXUQFDX-UHFFFAOYSA-N 0 0 328.788 3.873 1 0 EHAFRN COc1ccc(Oc2cnn(-c3ccc(C)cc3)c(=O)c2Cl)cc1 ZINC000066165886 215018891 /nfs/dbraw/zinc/01/88/91/215018891.db2.gz VSMUYFRHCILEHI-UHFFFAOYSA-N 0 0 342.782 3.995 1 0 EHAFRN CC(C)OP(=O)(OC(C)C)[C@@H](C)NC(=O)Cc1ccccc1 ZINC000003078599 209960417 /nfs/dbraw/zinc/96/04/17/209960417.db2.gz GMHPDMRUFOZERK-AWEZNQCLSA-N 0 0 327.361 3.734 3 0 EHAFRN NC(=S)N1N=C(c2ccccn2)C[C@@H]1c1cccc2ccccc21 ZINC000103193123 219268040 /nfs/dbraw/zinc/26/80/40/219268040.db2.gz MZDKDAJEUARZIB-GOSISDBHSA-N 0 0 332.432 3.630 1 0 EHAFRN Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12 ZINC000068248129 215293207 /nfs/dbraw/zinc/29/32/07/215293207.db2.gz DWRQBWXBAGAKJH-UHFFFAOYSA-N 0 0 345.341 3.550 1 0 EHAFRN O=C1NC(=O)C(=Cc2ccc(-c3cc(=O)c4ccccc4o3)cc2)S1 ZINC000040954225 213403751 /nfs/dbraw/zinc/40/37/51/213403751.db2.gz CPOGJBIESQVDFW-MFOYZWKCSA-N 0 0 349.367 3.784 1 0 EHAFRN Cc1cn(-c2cccc(C(F)(F)F)c2)c(=NC(=O)C(F)F)s1 ZINC000038230235 213206212 /nfs/dbraw/zinc/20/62/12/213206212.db2.gz JNXVDQMTZWUXRC-UNOMPAQXSA-N 0 0 336.285 3.558 1 0 EHAFRN COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3C(=O)C[C@@H]12 ZINC000036489877 213099907 /nfs/dbraw/zinc/09/99/07/213099907.db2.gz VGWVMAMFNRSDED-DUXKGJEZSA-N 0 0 344.451 3.738 1 0 EHAFRN CCCCCC12CCC(C(=O)N[C@H]3CCCCNC3=O)(CC1)CC2 ZINC000035930254 213051619 /nfs/dbraw/zinc/05/16/19/213051619.db2.gz KNDFKRSFYXXTPN-DZIBYMRMSA-N 0 0 334.504 3.692 1 0 EHAFRN CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12 ZINC000072107708 216009547 /nfs/dbraw/zinc/00/95/47/216009547.db2.gz COQILBRZHVCERE-UHFFFAOYSA-N 0 0 339.345 3.767 1 0 EHAFRN CCO[P@@](=O)(Oc1ccc(C(F)(F)F)cc1)N1CCOCC1 ZINC000072126157 216017773 /nfs/dbraw/zinc/01/77/73/216017773.db2.gz PUCRFEWPXAPKTC-JOCHJYFZSA-N 0 0 339.250 3.561 1 0 EHAFRN C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000072135701 216025021 /nfs/dbraw/zinc/02/50/21/216025021.db2.gz HABYHHAEXZCLGB-WBRAJGQNSA-N 0 0 333.516 3.847 1 0 EHAFRN CCOC(=O)c1nn(C(=O)c2cccc(Cl)c2)c2ccccc21 ZINC000072177714 216066427 /nfs/dbraw/zinc/06/64/27/216066427.db2.gz NWMGGTNAFQKOLP-UHFFFAOYSA-N 0 0 328.755 3.555 1 0 EHAFRN COc1ccccc1C(=O)N[C@H](C)c1cc2c(cc1Cl)OCCO2 ZINC000000356841 209549114 /nfs/dbraw/zinc/54/91/14/209549114.db2.gz RPEIIBSVBSNKQY-LLVKDONJSA-N 0 0 347.798 3.611 1 0 EHAFRN COc1ccc([C@H]2Oc3cc(OC)c(OC)cc3[C@@H]2C)cc1OC ZINC000029214182 212658330 /nfs/dbraw/zinc/65/83/30/212658330.db2.gz JWQOHGJJVKNCSS-WLRWDXFRSA-N 0 0 330.380 3.958 1 0 EHAFRN COP(=O)(OC)O[C@@H](c1ccc(F)cc1)P(=O)(OC)OC ZINC000029224755 212657647 /nfs/dbraw/zinc/65/76/47/212657647.db2.gz BJCMUYYXNMUCGG-LLVKDONJSA-N 0 0 342.196 3.728 1 0 EHAFRN Cc1nnc(NC(=O)c2cnc3c(ccn3C3CCCCC3)c2)s1 ZINC000072323668 216150908 /nfs/dbraw/zinc/15/09/08/216150908.db2.gz BJQZQXSOZXBKRI-UHFFFAOYSA-N 0 0 341.440 3.954 2 0 EHAFRN COC(=O)c1ccc(Nc2c3c(C)nn(C)c3nc3ccccc32)cc1 ZINC000029037850 212649022 /nfs/dbraw/zinc/64/90/22/212649022.db2.gz DQQVSJOEOCCRED-UHFFFAOYSA-N 0 0 346.390 3.960 1 0 EHAFRN Cc1ccc(-n2cnc3cc(C(=O)NC[C@@H]4CCCO4)ccc32)c(C)c1 ZINC000000216272 209489076 /nfs/dbraw/zinc/48/90/76/209489076.db2.gz UGCOLLSRZKOBER-KRWDZBQOSA-N 0 0 349.434 3.551 1 0 EHAFRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](CCCO)[C@@H]2O ZINC000028655102 212630895 /nfs/dbraw/zinc/63/08/95/212630895.db2.gz BLJHCXGIQLFCAK-UIVXOMHLSA-N 0 0 348.527 3.958 1 0 EHAFRN O=C1CCC(=O)N1c1cccc(OCc2nc3ccccc3s2)c1 ZINC000027325684 212553512 /nfs/dbraw/zinc/55/35/12/212553512.db2.gz XIGJVCFAJHGXOL-UHFFFAOYSA-N 0 0 338.388 3.529 1 0 EHAFRN COC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cc(C)nc2ccccc21 ZINC000026818234 212536040 /nfs/dbraw/zinc/53/60/40/212536040.db2.gz GTTDDHFXENWZAW-IBGZPJMESA-N 0 0 335.359 3.577 1 0 EHAFRN CCNC(=O)CO[C@@H]1CC(c2ccccc2)=Nc2cccc(CC)c21 ZINC000026666534 212530049 /nfs/dbraw/zinc/53/00/49/212530049.db2.gz FAQVSTCNASPAKL-LJQANCHMSA-N 0 0 336.435 3.967 1 0 EHAFRN Clc1ccc([C@@H]([C@H]2Cc3ccccc3O2)n2cnnn2)c(Cl)c1 ZINC000026175622 212509963 /nfs/dbraw/zinc/50/99/63/212509963.db2.gz FSWJQLLWPOKRJJ-CVEARBPZSA-N 0 0 347.205 3.573 1 0 EHAFRN CCc1cc(=O)c2ccc(Sc3cccc(Cl)[n+]3[O-])cc2o1 ZINC000073198128 216362446 /nfs/dbraw/zinc/36/24/46/216362446.db2.gz OEAALYXSEJXVON-UHFFFAOYSA-N 0 0 333.796 3.793 1 0 EHAFRN C=CC1=C(C(=O)NC2CCCCC2)[C@H](c2ccc(OC)cc2)OC1 ZINC000073222224 216367386 /nfs/dbraw/zinc/36/73/86/216367386.db2.gz ISMIFYQJROBPRS-IBGZPJMESA-N 0 0 327.424 3.698 1 0 EHAFRN O=C1CSC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=N1 ZINC000073296105 216374077 /nfs/dbraw/zinc/37/40/77/216374077.db2.gz QVXSGBCTYAQMEU-INIZCTEOSA-N 0 0 339.395 3.606 1 0 EHAFRN Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccccc3)C2)cc1 ZINC000073297898 216374207 /nfs/dbraw/zinc/37/42/07/216374207.db2.gz OQVSAKUFJLVWSE-KRWDZBQOSA-N 0 0 335.432 3.776 1 0 EHAFRN C[C@H](Cc1ccc2c(c1)OCO2)c1nc2c[nH]n(C3CCCC3)c-2n1 ZINC000020864485 212179075 /nfs/dbraw/zinc/17/90/75/212179075.db2.gz WMGMHMBREHXGNW-GFCCVEGCSA-N 0 0 338.411 3.949 1 0 EHAFRN CC(C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014971010 211779388 /nfs/dbraw/zinc/77/93/88/211779388.db2.gz ZYVQEHNABDHJGN-KRWDZBQOSA-N 0 0 328.364 3.708 1 0 in-vivo EHAFRN Cc1c2c(c(C)c(N)c1C)C[C@](C)(C[S@](=O)c1ccccc1)O2 ZINC000013652123 211599386 /nfs/dbraw/zinc/59/93/86/211599386.db2.gz MKKHLYVTXBQPAB-AUSIDOKSSA-N 0 0 329.465 3.695 1 0 EHAFRN Cc1cccc(NC(=O)CN2c3ccccc3S[C@@H](C)CC2=O)c1 ZINC000005052126 210375285 /nfs/dbraw/zinc/37/52/85/210375285.db2.gz LDUSDJUDLDTVSX-AWEZNQCLSA-N 0 0 340.448 3.851 1 0 EHAFRN COc1cccc(-c2cc(N)nn2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000004908536 210318844 /nfs/dbraw/zinc/31/88/44/210318844.db2.gz ZARJTISKTPONHU-UHFFFAOYSA-N 0 0 342.786 3.875 3 0 aggregator EHAFRN C[C@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921406 221203960 /nfs/dbraw/zinc/20/39/60/221203960.db2.gz FOTMUZAAVBPQAN-NPSMOEOMSA-N 0 0 336.516 3.502 1 0 EHAFRN C[C@]1(O)OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@H](O)CC[C@@]54C)[C@@H]2CC[C@@H]31 ZINC000118933912 221205148 /nfs/dbraw/zinc/20/51/48/221205148.db2.gz RVRUDXHMJRUDLB-CCOGIYSMSA-N 0 0 332.484 3.645 1 0 EHAFRN COc1ccc(C(=O)N2CCc3cc(-c4cccnc4)ccc32)cc1 ZINC000169348869 533313353 /nfs/dbraw/zinc/31/33/53/533313353.db2.gz LWHUIRVPCRTFMW-UHFFFAOYSA-N 0 0 330.387 3.960 1 0 EHAFRN COc1ccccc1-c1cncnc1N1CCC(c2[nH]cnc2C)CC1 ZINC000036176427 132390836 /nfs/dbraw/zinc/39/08/36/132390836.db2.gz MLAWOXNCSWOIBV-UHFFFAOYSA-N 0 0 349.438 3.568 1 0 EHAFRN O=C(Nc1cc(N2CCCCC2)ncn1)c1cc2ccccc2s1 ZINC000169332645 226545291 /nfs/dbraw/zinc/54/52/91/226545291.db2.gz SYBNLXARFZHVFM-UHFFFAOYSA-N 0 0 338.436 3.934 1 0 EHAFRN CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CNC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169309902 527117604 /nfs/dbraw/zinc/11/76/04/527117604.db2.gz UOHCSROFYMVISA-FEKDWZMTSA-N 0 0 347.499 3.687 1 0 EHAFRN CC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)c2c(C)onc2C[C@]1(C)O ZINC000005242746 563523975 /nfs/dbraw/zinc/52/39/75/563523975.db2.gz IWFJLBGELGSTJA-AABGKKOBSA-N 0 0 327.424 3.751 2 0 EHAFRN CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1 ZINC000040955496 581095238 /nfs/dbraw/zinc/09/52/38/581095238.db2.gz SXZPDRHCLNZYOT-UHFFFAOYSA-N 0 0 343.434 3.974 1 0 EHAFRN Cc1ccc(C2=NN(C(N)=S)[C@@H](c3ccccc3F)C2)cc1C ZINC000053230080 214171269 /nfs/dbraw/zinc/17/12/69/214171269.db2.gz FFHSFKHBUUUYTG-QGZVFWFLSA-N 0 0 327.428 3.837 1 0 EHAFRN S=c1n(-c2ccccc2)nnn1-c1ccccc1Br ZINC000053243357 214172083 /nfs/dbraw/zinc/17/20/83/214172083.db2.gz GOYXRSDIPBVGBQ-UHFFFAOYSA-N 0 0 333.214 3.550 1 0 EHAFRN OCc1ccc(Cn2ccc3nc(-c4ccccc4F)nc-3c2)cc1 ZINC000100068485 219090001 /nfs/dbraw/zinc/09/00/01/219090001.db2.gz RLOLXAOHXDLSAZ-UHFFFAOYSA-N 0 0 333.366 3.730 1 0 EHAFRN COC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000049112019 213987355 /nfs/dbraw/zinc/98/73/55/213987355.db2.gz AJBJOFRUBCMSSZ-RYMRXWPBSA-N 0 0 332.484 3.896 1 0 EHAFRN CC(C)c1ccc2c(c1)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2 ZINC000101491841 219128848 /nfs/dbraw/zinc/12/88/48/219128848.db2.gz KMAYCBMPGJSAQM-UHFFFAOYSA-N 0 0 345.406 3.854 1 0 EHAFRN CCCC1=Nc2ncnn2[C@H](c2ccc(F)cc2)C1C(=O)OCC ZINC000101502894 219129263 /nfs/dbraw/zinc/12/92/63/219129263.db2.gz UWTOUOQQPQIUCA-DPEHCCBOSA-N 0 0 330.363 3.699 1 0 EHAFRN Cc1noc(C)c1-c1ccc2ncnc(NCc3cnc(C)cn3)c2c1 ZINC000004266122 210156127 /nfs/dbraw/zinc/15/61/27/210156127.db2.gz ZMNNUUYGMZMMSG-UHFFFAOYSA-N 0 0 346.394 3.612 1 0 EHAFRN CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000003895739 210086748 /nfs/dbraw/zinc/08/67/48/210086748.db2.gz AQQROLPNBMFHBE-BURFUSLBSA-N 0 0 336.520 3.648 1 0 EHAFRN COc1cc2ncnc(N[C@H]3C[C@H]3c3ccccc3)c2cc1OC(C)=O ZINC000003815267 210077556 /nfs/dbraw/zinc/07/75/56/210077556.db2.gz ZXXUUYKUUAWFJM-YOEHRIQHSA-N 0 0 349.390 3.532 1 0 EHAFRN COC(=O)c1cc2cc(OCc3cccc(Cl)c3)ccc2oc1=O ZINC000103270413 219280410 /nfs/dbraw/zinc/28/04/10/219280410.db2.gz BFOVVXJCRXPHLJ-UHFFFAOYSA-N 0 0 344.750 3.812 1 0 EHAFRN C[C@H]1C(Cl)(Cl)[C@@]1(C)C(=O)NCCc1csc(Cl)c1 ZINC000103296440 219286640 /nfs/dbraw/zinc/28/66/40/219286640.db2.gz KMZUSHAASRJDCR-RDDDGLTNSA-N 0 0 326.676 3.890 1 0 EHAFRN COc1ccccc1CNC(=O)c1cccc2c1C(=O)c1ccccc1-2 ZINC000040879087 213397102 /nfs/dbraw/zinc/39/71/02/213397102.db2.gz MULKPYQNXOXMPX-UHFFFAOYSA-N 0 0 343.382 3.837 1 0 EHAFRN Clc1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc32)cc1 ZINC000040379182 213294523 /nfs/dbraw/zinc/29/45/23/213294523.db2.gz ULMZCAWRPCELOE-UHFFFAOYSA-N 0 0 329.772 3.922 1 0 EHAFRN COC(=O)/C(=C\C[C@@H]1[C@]2(CO2)CC[C@@H]2C(C)(C)CCC[C@@]21C)[C@@H]1CO1 ZINC000095486371 291000655 /nfs/dbraw/zinc/00/06/55/291000655.db2.gz ZLHMCXAVSLJKRX-VHBWLNAHSA-N 0 0 348.483 3.886 1 0 biogenic,in-vitro EHAFRN Clc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000039247026 213232621 /nfs/dbraw/zinc/23/26/21/213232621.db2.gz CGGCSNJICCBVIE-UHFFFAOYSA-N 0 0 329.190 3.925 1 0 EHAFRN COc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 ZINC000036387556 213093458 /nfs/dbraw/zinc/09/34/58/213093458.db2.gz YYRIAUKCALANBX-AWEZNQCLSA-N 0 0 337.416 3.603 3 0 EHAFRN CNC1=Nc2ncccc2C(c2ccccc2)=N[C@H]1c1cccs1 ZINC000035876044 213050595 /nfs/dbraw/zinc/05/05/95/213050595.db2.gz KRBWMMUQSSQAQM-KRWDZBQOSA-N 0 0 332.432 3.985 1 0 EHAFRN COc1cc2c(ccn2-c2ccc3ncncc3c2)c(OC)c1OC ZINC000072112044 216010015 /nfs/dbraw/zinc/01/00/15/216010015.db2.gz KCBOZCPKSLJQTQ-UHFFFAOYSA-N 0 0 335.363 3.600 1 0 EHAFRN CCOP(=O)(OCC)c1ccc2c(c1)C(=O)c1ccccc1CC2 ZINC000036380857 213091582 /nfs/dbraw/zinc/09/15/82/213091582.db2.gz SQHBWELJIGWNMK-UHFFFAOYSA-N 0 0 344.347 3.908 3 0 EHAFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)C[C@H]5O[C@H](C[C@]12C)[C@@H]3[C@@]54C ZINC000029123381 212652578 /nfs/dbraw/zinc/65/25/78/212652578.db2.gz OQORSKKNPQZFPN-TWTWHMCASA-N 0 0 332.484 3.582 1 0 EHAFRN COc1cc(-c2ccc3c(c2)Nc2ccc(O)cc2NC3=O)ccc1N ZINC000028710736 212633202 /nfs/dbraw/zinc/63/32/02/212633202.db2.gz CAJKSJQSVCOHBH-UHFFFAOYSA-N 0 0 347.374 3.959 1 0 EHAFRN CCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F ZINC000028642863 212629144 /nfs/dbraw/zinc/62/91/44/212629144.db2.gz QSXYUGISZGDONG-UHFFFAOYSA-N 0 0 348.385 3.508 1 0 EHAFRN O=C1C[C@@H](c2ccccc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094808 212546976 /nfs/dbraw/zinc/54/69/76/212546976.db2.gz KNSYTOLHUVRIPV-LBPRGKRZSA-N 0 0 339.778 3.805 1 0 EHAFRN CC[C@H](c1ccccc1)N1C(=O)c2c(c(F)c(F)c(F)c2F)C1=O ZINC000026729912 212532095 /nfs/dbraw/zinc/53/20/95/212532095.db2.gz PMSDTRYPVAURNG-SECBINFHSA-N 0 0 337.272 3.990 1 0 EHAFRN CC(C)(C)O[C@@H]1C=C[C@@H](N(O)c2ccc(Br)cn2)CC1 ZINC000073162131 216358122 /nfs/dbraw/zinc/35/81/22/216358122.db2.gz YLSNLQYEIJEVLZ-CHWSQXEVSA-N 0 0 341.249 3.942 1 0 EHAFRN CCN(CC)C(=O)[C@@H]1CCCc2c1c1cc(O)ccc1n2CCF ZINC000073198862 216362700 /nfs/dbraw/zinc/36/27/00/216362700.db2.gz OYYWZOCFFUKRPC-CQSZACIVSA-N 0 0 332.419 3.605 1 0 EHAFRN CCc1ccccc1NC(=O)C[C@H]1COc2ccc(C)cc2NC1=O ZINC000021716122 212242818 /nfs/dbraw/zinc/24/28/18/212242818.db2.gz GOWZYSZUEWHIRG-HNNXBMFYSA-N 0 0 338.407 3.533 1 0 EHAFRN Fc1ccc(-c2ncoc2-c2ccc3nnc(N4CCCC4)n3c2)cc1 ZINC000014961300 211779010 /nfs/dbraw/zinc/77/90/10/211779010.db2.gz JKSVPILHZOTLQD-UHFFFAOYSA-N 0 0 349.369 3.791 1 0 EHAFRN COc1ccc(-c2cc3c(ncnc3NC(=O)N3CCCC3)o2)cc1 ZINC000014946137 211774917 /nfs/dbraw/zinc/77/49/17/211774917.db2.gz JLAIATWJFHZYCZ-UHFFFAOYSA-N 0 0 338.367 3.526 1 0 EHAFRN CC/C=C\C/C=C\C[C@@H](O)[C@H](O)/C=C/[C@@H]1C/C=C\CCCC(=O)O1 ZINC000014768272 211762138 /nfs/dbraw/zinc/76/21/38/211762138.db2.gz OIBRTSVGCWTYLU-TUDZHGKTSA-N 0 0 334.456 3.609 1 0 EHAFRN COc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)CCC2)cc1 ZINC000013744714 211629586 /nfs/dbraw/zinc/62/95/86/211629586.db2.gz AXHNSRKZLXKWPC-UHFFFAOYSA-N 0 0 328.799 3.989 1 0 EHAFRN CN(Cc1cccnc1)c1nncc(-c2cccc3ccccc32)n1 ZINC000012209500 211322778 /nfs/dbraw/zinc/32/27/78/211322778.db2.gz FMFBSKUSTULBAT-UHFFFAOYSA-N 0 0 327.391 3.723 1 0 EHAFRN CC(C)Sc1nnc(COc2ccccc2)n1-c1cccnc1 ZINC000095596761 218443807 /nfs/dbraw/zinc/44/38/07/218443807.db2.gz NTVCFPSUWYORTO-UHFFFAOYSA-N 0 0 326.425 3.742 1 0 EHAFRN O=C(COc1ccc2[nH]c(=O)ccc2c1)Nc1ccc2ccccc2c1 ZINC000095597270 218443910 /nfs/dbraw/zinc/44/39/10/218443910.db2.gz VULSCLKYLGRHDD-UHFFFAOYSA-N 0 0 344.370 3.699 1 0 EHAFRN O=C(c1ccccc1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21 ZINC000005008151 210358974 /nfs/dbraw/zinc/35/89/74/210358974.db2.gz LAEJFMXDNTZBEC-JAXLGGSGSA-N 0 0 335.447 3.979 2 0 EHAFRN C[C@@H](O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921407 221203963 /nfs/dbraw/zinc/20/39/63/221203963.db2.gz FOTMUZAAVBPQAN-MDPVARJRSA-N 0 0 336.516 3.502 1 0 EHAFRN CC1([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NN1 ZINC000118930168 221205185 /nfs/dbraw/zinc/20/51/85/221205185.db2.gz JHDIOWXROSUEFV-WDCLZLQXSA-N 0 0 330.516 3.750 1 0 EHAFRN O=C(c1ncco1)[C@H]1COc2cc(OCc3ccccc3)ccc2C1 ZINC000169336433 226546584 /nfs/dbraw/zinc/54/65/84/226546584.db2.gz GQLUGSLKMKLIDM-MRXNPFEDSA-N 0 0 335.359 3.688 1 0 EHAFRN CCCCC[C@@H]1/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O1 ZINC000195147522 535116283 /nfs/dbraw/zinc/11/62/83/535116283.db2.gz HZYSFMCHNGCKLZ-DFVNJMEGSA-N 0 0 334.456 3.731 1 0 EHAFRN C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H]3OC(=O)[C@@H]1[C@@]32C ZINC000095909474 560059769 /nfs/dbraw/zinc/05/97/69/560059769.db2.gz MDGQYVICUGZAQD-NUXKTDFDSA-N 0 0 344.407 3.653 1 0 biogenic,in-vitro EHAFRN COc1cc2c(cc1-c1coc3cc4occc4cc3c1=O)OCO2 ZINC000001584831 560125097 /nfs/dbraw/zinc/12/50/97/560125097.db2.gz HTTTWVGBBAOUEM-UHFFFAOYSA-N 0 0 336.299 3.944 1 0 endogenous,in-man EHAFRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3=C3CCCCC3)[C@@H]2C(=O)N1Cc1ccccc1 ZINC000036383755 563920270 /nfs/dbraw/zinc/92/02/70/563920270.db2.gz 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219269856 /nfs/dbraw/zinc/26/98/56/219269856.db2.gz FVUIKRLNPAQZSU-UHFFFAOYSA-N 0 0 334.770 3.783 1 0 EHAFRN C[C@@H]1CC[C@H](NS(C)(=O)=O)CCCCCCCCCCC(=O)O1 ZINC000103215441 219271108 /nfs/dbraw/zinc/27/11/08/219271108.db2.gz SRCSWRHTEYOYIJ-HZPDHXFCSA-N 0 0 347.521 3.531 1 0 EHAFRN CCOC(=O)c1c(=O)[nH]c(C)c(CC)c1O[C@H]1CCC[C@H](C)[C@@H]1C ZINC000040431104 213303879 /nfs/dbraw/zinc/30/38/79/213303879.db2.gz WSTNUSIDCUJELH-HUBLWGQQSA-N 0 0 335.444 3.626 1 0 EHAFRN CCCCC[C@H](C[C@@H](O)CCc1ccc(O)c(OC)c1)OC(C)=O ZINC000015256931 291000140 /nfs/dbraw/zinc/00/01/40/291000140.db2.gz SLEAGHNVFZTGGH-DLBZAZTESA-N 0 0 338.444 3.596 1 0 endogenous,in-man EHAFRN Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2C(F)(F)F)c1 ZINC000038306948 213207178 /nfs/dbraw/zinc/20/71/78/213207178.db2.gz XLBRDBNYPUOJLV-UHFFFAOYSA-N 0 0 345.324 3.965 1 0 EHAFRN COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1 ZINC000071294976 215756354 /nfs/dbraw/zinc/75/63/54/215756354.db2.gz YTSDNPLOCDVGNB-UHFFFAOYSA-N 0 0 333.395 3.818 1 0 in-vitro 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Cn1cc(-c2ccc(CN3C[C@H](c4ccccc4)CC3=O)c(F)c2)cn1 ZINC000095594780 218444163 /nfs/dbraw/zinc/44/41/63/218444163.db2.gz KLJDJHBWEIVQAE-GOSISDBHSA-N 0 0 349.409 3.742 1 0 EHAFRN C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccccc1)c1ccccc1 ZINC000006494440 210640991 /nfs/dbraw/zinc/64/09/91/210640991.db2.gz JKAFBTSIQWNSFP-DYVFJYSZSA-N 0 0 326.421 3.808 1 0 EHAFRN COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1OC(C)=O ZINC000002105904 518132916 /nfs/dbraw/zinc/13/29/16/518132916.db2.gz KUGMSYFFXZDRGR-JNAXZKDPSA-N 0 0 346.423 3.992 1 0 EHAFRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1C[C@@]3(C)C[C@@H]1CC(C)(C)C3)OC2=O ZINC000001099055 563374441 /nfs/dbraw/zinc/37/44/41/563374441.db2.gz KUFRUMHEWLMNLW-XCXWGBRNSA-N 0 0 333.472 3.536 1 0 EHAFRN O=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1 ZINC000002465956 1135343290 /nfs/dbraw/zinc/34/32/90/1135343290.db2.gz AFWYPXFMWSVCIU-UHFFFAOYSA-N 0 0 330.387 3.639 3 0 EHAFRN CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(Cl)cc2)cc1 ZINC000053295112 214175690 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ZINC000103183938 219266601 /nfs/dbraw/zinc/26/66/01/219266601.db2.gz IUUOUPCSFYIKDF-UHFFFAOYSA-N 0 0 331.379 3.876 1 0 EHAFRN CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc(Cl)cc23)c1 ZINC000103201528 219269204 /nfs/dbraw/zinc/26/92/04/219269204.db2.gz LUVJKZCHPFSFTE-UHFFFAOYSA-N 0 0 343.766 3.984 1 0 EHAFRN FC(F)(F)c1cccc(Nc2nnnc3ccc(Cl)nc32)c1 ZINC000103272002 219279995 /nfs/dbraw/zinc/27/99/95/219279995.db2.gz KBBLHKFHSBUUHK-UHFFFAOYSA-N 0 0 325.681 3.836 1 0 EHAFRN O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2)CC1 ZINC000103269894 219280594 /nfs/dbraw/zinc/28/05/94/219280594.db2.gz SAKQSHLUPVUJDT-UXHICEINSA-N 0 0 336.435 3.796 1 0 in-vitro EHAFRN COc1ccc2cc(-c3ccccc3CO)cc(CCNC(C)=O)c2c1 ZINC000040917017 213399671 /nfs/dbraw/zinc/39/96/71/213399671.db2.gz WWCRUUZZXIRALU-UHFFFAOYSA-N 0 0 349.430 3.686 1 0 in-vitro EHAFRN CCOC(=O)c1c(=O)[nH]c(C)c(CC)c1OC1[C@H](C)CCC[C@@H]1C ZINC000040430649 213302390 /nfs/dbraw/zinc/30/23/90/213302390.db2.gz JIOAMVWNTKYBKR-HBBFGDNQSA-N 0 0 335.444 3.626 1 0 EHAFRN 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SYYGTSGSAYEYPK-UHFFFAOYSA-N 0 0 326.396 3.546 1 0 EHAFRN Cc1csc2cc(C(=O)Nc3ccc4c(c3)OCCO4)cnc12 ZINC000072323052 216150081 /nfs/dbraw/zinc/15/00/81/216150081.db2.gz RRFHDKXYMHRFOA-UHFFFAOYSA-N 0 0 326.377 3.628 2 0 EHAFRN COc1cccc(CNC(=O)c2cn(C(C)(C)C)c3ncccc23)c1 ZINC000072323213 216150162 /nfs/dbraw/zinc/15/01/62/216150162.db2.gz LVUCSWNLDACUJP-UHFFFAOYSA-N 0 0 337.423 3.730 2 0 EHAFRN FC(F)(F)c1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn21 ZINC000027652650 212570625 /nfs/dbraw/zinc/57/06/25/212570625.db2.gz IMBLRIFKZFCLQR-UHFFFAOYSA-N 0 0 332.207 3.829 1 0 EHAFRN CO[C@@]1(C)C[C@H](c2ccccc2)c2c(=O)oc3c(O)cccc3c2O1 ZINC000027560931 212565130 /nfs/dbraw/zinc/56/51/30/212565130.db2.gz ZYGQQWWTOAMQBQ-JLTOFOAXSA-N 0 0 338.359 3.776 1 0 EHAFRN COc1cc(C)c2nc3n[nH]c(C)c3c(NCCc3ccncc3)c2c1 ZINC000073196878 216362285 /nfs/dbraw/zinc/36/22/85/216362285.db2.gz SDYQZLQJADODFL-UHFFFAOYSA-N 0 0 347.422 3.786 1 0 EHAFRN COc1cccc(-n2ccc3c(sc4nccc(OC)c34)c2=O)c1 ZINC000073258924 216370894 /nfs/dbraw/zinc/37/08/94/216370894.db2.gz XVDOLQADSKHXGB-UHFFFAOYSA-N 0 0 338.388 3.618 1 0 EHAFRN COc1cccc([C@H](C)NC(=O)c2ccc(-c3ccncn3)cc2)c1 ZINC000073372585 216381153 /nfs/dbraw/zinc/38/11/53/216381153.db2.gz MBRVCJRFWYHVHE-AWEZNQCLSA-N 0 0 333.391 3.643 1 0 EHAFRN C=C1C(N2CCCC[C@H]2C)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020900818 212185069 /nfs/dbraw/zinc/18/50/69/212185069.db2.gz OCWXKTILNSVBCS-CQSZACIVSA-N 0 0 332.469 3.651 1 0 EHAFRN C[C@@]1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccnc2)=NO1 ZINC000012477421 211391643 /nfs/dbraw/zinc/39/16/43/211391643.db2.gz BMROEZXHJZDRHL-KRWDZBQOSA-N 0 0 340.770 3.825 3 0 EHAFRN O=C(CSc1c2ccccc2nc2c1CCCC2)N1CCCC1 ZINC000004922115 210323671 /nfs/dbraw/zinc/32/36/71/210323671.db2.gz FSXQWAMVJFZSAR-UHFFFAOYSA-N 0 0 326.465 3.828 1 0 EHAFRN COc1c(C)c(O)c2c(c1C)O[C@H](c1cc3c(cc1O)OCO3)CC2 ZINC000014641533 560223476 /nfs/dbraw/zinc/22/34/76/560223476.db2.gz OOZKPSALBMDMMI-AWEZNQCLSA-N 0 0 344.363 3.518 1 0 biogenic,in-vitro EHAFRN 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DVUZSQXYXFGICU-ZDUSSCGKSA-N 0 0 345.826 3.921 3 0 EHAFRN OC1CCN(C2=Nc3ccccc3CC=C2c2ccc(F)cc2)CC1 ZINC000049605572 214022888 /nfs/dbraw/zinc/02/28/88/214022888.db2.gz ACBDSIMZVOGGLE-UHFFFAOYSA-N 0 0 336.410 3.952 1 0 EHAFRN CCOC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000061903064 214683916 /nfs/dbraw/zinc/68/39/16/214683916.db2.gz FVVGWAJHMJSBRO-INIZCTEOSA-N 0 0 343.345 3.511 3 0 EHAFRN CC[C@H](C)N1C(=O)c2ccccc2[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000004134232 210129056 /nfs/dbraw/zinc/12/90/56/210129056.db2.gz AZFAKNIDWIODHW-ZZGLYJMHSA-N 0 0 342.483 3.923 1 0 EHAFRN COc1cccc(C(=O)c2ccn(-c3cc(F)c(O)c(F)c3)c2)c1 ZINC000066099970 215009856 /nfs/dbraw/zinc/00/98/56/215009856.db2.gz RAFLAMXOHBZLHF-UHFFFAOYSA-N 0 0 329.302 3.701 1 0 EHAFRN CC(C)(C)C(=O)OC[C@H]1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 ZINC000003940606 210094082 /nfs/dbraw/zinc/09/40/82/210094082.db2.gz FPTPTFAICLBZDV-SNVBAGLBSA-N 0 0 343.206 3.892 1 0 EHAFRN CC(=O)c1ccccc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl ZINC000003832009 210078063 /nfs/dbraw/zinc/07/80/63/210078063.db2.gz KJBHPOYDJIZPJP-HNNXBMFYSA-N 0 0 337.206 3.835 1 0 EHAFRN Cc1ccc2[nH]c(-c3cc(-c4ccc(CO)cc4)cnc3N)nc2c1 ZINC000045167682 213712545 /nfs/dbraw/zinc/71/25/45/213712545.db2.gz XDRHCRZZJGZHDE-UHFFFAOYSA-N 0 0 330.391 3.675 1 0 EHAFRN Cc1cc(C(=O)NCc2ccccc2Cl)n(-c2ccccc2)n1 ZINC000003588244 210058802 /nfs/dbraw/zinc/05/88/02/210058802.db2.gz DQYMIONQNKQPTK-UHFFFAOYSA-N 0 0 325.799 3.764 3 0 EHAFRN COC(=O)C1=CN(Cc2ccccc2)C=C[C@@H]1c1ccccc1OC ZINC000103081175 219253314 /nfs/dbraw/zinc/25/33/14/219253314.db2.gz CMZIBTZSUHYDQF-QGZVFWFLSA-N 0 0 335.403 3.865 1 0 EHAFRN CCC[C@@]1(C(=O)Nc2nnc(C(F)(F)F)s2)CC1(Cl)Cl ZINC000103277674 219281399 /nfs/dbraw/zinc/28/13/99/219281399.db2.gz YZWQWQQFDKLZPS-QMMMGPOBSA-N 0 0 348.177 3.860 1 0 EHAFRN COC(=O)C/C=C\[C@@H](C)[C@@H](OC)c1ccccc1Br ZINC000103853308 219326407 /nfs/dbraw/zinc/32/64/07/219326407.db2.gz WPCOPGOEBYZGMO-AYRZLVNKSA-N 0 0 327.218 3.892 1 0 EHAFRN CC[C@@]1(O)C[C@]2(C)[C@@H](O)CC[C@H]2C2=C1c1ccc(OC)cc1CC2 ZINC000040892915 213397857 /nfs/dbraw/zinc/39/78/57/213397857.db2.gz JMJOCTAUGDKQKA-JYAXBFRTSA-N 0 0 328.452 3.717 1 0 EHAFRN Cc1n[nH]cc1-c1ccc2nc([C@H]3COc4ccccc4C3)[nH]c2c1 ZINC000040846202 213393239 /nfs/dbraw/zinc/39/32/39/213393239.db2.gz OFHDLGOCCWHMKV-OAHLLOKOSA-N 0 0 330.391 3.980 1 0 EHAFRN COc1ccc(-c2csc3[nH]c(=O)c4cccn4c23)cc1OC ZINC000040646475 213363413 /nfs/dbraw/zinc/36/34/13/213363413.db2.gz QZDLYKJEWZIRPE-UHFFFAOYSA-N 0 0 326.377 3.939 1 0 EHAFRN COc1cc2c(cc1OC)CC(=O)c1cc(OC)c(OC)cc1/C=C/2 ZINC000104610033 219399018 /nfs/dbraw/zinc/39/90/18/219399018.db2.gz QOZMAWTZZQSRHW-AATRIKPKSA-N 0 0 340.375 3.630 1 0 EHAFRN C[C@@H](C(=O)N(C)C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O ZINC000040499122 213323892 /nfs/dbraw/zinc/32/38/92/213323892.db2.gz DVZKXLYXWWQKDT-SNPRPXQTSA-N 0 0 331.481 3.973 1 0 EHAFRN COc1cc2c3ccn(Cc4ccccc4)c(=O)c3n(C)c2cc1OC ZINC000040393388 213297009 /nfs/dbraw/zinc/29/70/09/213297009.db2.gz SDRQACIQEKQNSQ-UHFFFAOYSA-N 0 0 348.402 3.559 1 0 EHAFRN COc1ccccc1-c1nc2ccccc2n1C(=O)c1cccnc1 ZINC000040405197 213298627 /nfs/dbraw/zinc/29/86/27/213298627.db2.gz DTIBQHNUQMBNHF-UHFFFAOYSA-N 0 0 329.359 3.795 1 0 EHAFRN COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2c(C(C)C)c1=O ZINC000085633040 291001244 /nfs/dbraw/zinc/00/12/44/291001244.db2.gz YZXOGQNVFAWBQA-UHFFFAOYSA-N 0 0 342.347 3.709 1 0 biogenic,in-vitro EHAFRN CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(OC)cc1 ZINC000039932757 213243963 /nfs/dbraw/zinc/24/39/63/213243963.db2.gz QUQLXOURWWEGIZ-LJQANCHMSA-N 0 0 338.407 3.792 1 0 EHAFRN Cc1cc(-c2ccc(F)cc2)c(/C=C\[C@@H]2C[C@@H](O)CC(=O)O2)c(C)n1 ZINC000036761404 213116893 /nfs/dbraw/zinc/11/68/93/213116893.db2.gz ANOPSFFNQJWFSF-PMKBXARWSA-N 0 0 341.382 3.584 1 0 EHAFRN COc1ccc([C@@]2(C)ON(c3ccccc3C(F)(F)F)C2=O)cc1 ZINC000036387703 213093280 /nfs/dbraw/zinc/09/32/80/213093280.db2.gz ZXEBJOBPDCFZOQ-MRXNPFEDSA-N 0 0 337.297 3.908 3 0 EHAFRN CCS(=O)(=O)c1ccc2c(c1)nc(CCC(C)C)n2CC1CC1 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Cc1nc2ccc(Br)cc2c(=O)n1Cc1cccs1 ZINC000000150998 209454785 /nfs/dbraw/zinc/45/47/85/209454785.db2.gz QQKQWPXEQZWXQN-UHFFFAOYSA-N 0 0 335.226 3.577 3 0 EHAFRN CSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CC[C@H](C)C2 ZINC000028229672 212606292 /nfs/dbraw/zinc/60/62/92/212606292.db2.gz ZHMYZKAJPBSRTE-LBPRGKRZSA-N 0 0 337.448 3.807 1 0 EHAFRN CCCCC[C@H](O)c1cccc(OCc2cccc(C(N)=O)c2)c1 ZINC000025988127 212504500 /nfs/dbraw/zinc/50/45/00/212504500.db2.gz ATTWUVZKYNMXCC-IBGZPJMESA-N 0 0 327.424 3.978 1 0 EHAFRN Nc1nnc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)o1 ZINC000073065140 216345833 /nfs/dbraw/zinc/34/58/33/216345833.db2.gz DFMWTSPQFQXNHY-HNNXBMFYSA-N 0 0 339.786 3.661 1 0 EHAFRN COc1ccc(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(Cl)c1 ZINC000073223111 216366576 /nfs/dbraw/zinc/36/65/76/216366576.db2.gz MYVFDXLEEWIVRS-UHFFFAOYSA-N 0 0 345.830 3.794 1 0 EHAFRN O=c1c2c3c(sc2nnn1-c1ccc2ccccc2c1)CCCC3 ZINC000073240646 216367950 /nfs/dbraw/zinc/36/79/50/216367950.db2.gz UOSDAVNSHWUCEO-UHFFFAOYSA-N 0 0 333.416 3.874 1 0 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/nfs/dbraw/zinc/54/77/46/226547746.db2.gz IKKBSTHJSYHHHQ-UHFFFAOYSA-N 0 0 326.356 3.840 1 0 EHAFRN Fc1cc(Cl)c(-c2nn3c(nnc3-c3ccncc3)s2)cc1F ZINC000169307933 534442059 /nfs/dbraw/zinc/44/20/59/534442059.db2.gz NACOLYZTDDIYOC-UHFFFAOYSA-N 0 0 349.753 3.846 1 0 EHAFRN C/C1=C/C=C\[C@H](C)C(=O)C[C@H](C(C)C)[C@H]2C=C(CC(=O)C1)C(=O)O2 ZINC000169290692 527546621 /nfs/dbraw/zinc/54/66/21/527546621.db2.gz BMKPIWHFMRABEY-QYAKYUCWSA-N 0 0 330.424 3.571 1 0 EHAFRN CCc1ccccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000005847765 535942002 /nfs/dbraw/zinc/94/20/02/535942002.db2.gz BQOHEVVWULXCRJ-UHFFFAOYSA-N 0 0 333.435 3.693 1 0 EHAFRN COc1cc2c(cc1NC#N)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000049112838 213987875 /nfs/dbraw/zinc/98/78/75/213987875.db2.gz CIEFRUPOKQYNSY-BKRJIHRRSA-N 0 0 326.440 3.805 1 0 EHAFRN Clc1ccccc1Nc1ncnc2c1nnn2Cc1ccccc1 ZINC000004340531 210176460 /nfs/dbraw/zinc/17/64/60/210176460.db2.gz FDZJHNXTWVLTFL-UHFFFAOYSA-N 0 0 336.786 3.667 3 0 EHAFRN FC(F)(F)c1ccccc1-c1cncnc1NCCc1c[nH]cn1 ZINC000004239470 210149487 /nfs/dbraw/zinc/14/94/87/210149487.db2.gz NTSULYAGONAQME-UHFFFAOYSA-N 0 0 333.317 3.540 1 0 EHAFRN CCCCOc1c2c[nH]nc2ncc1C(=O)c1c(F)cc(F)cc1F ZINC000003922890 210093632 /nfs/dbraw/zinc/09/36/32/210093632.db2.gz HEFHQIBQGOCQAF-UHFFFAOYSA-N 0 0 349.312 3.785 1 0 EHAFRN Cc1nc(-c2ccc3occ(-c4ccc([S@@](C)=O)cc4)c3c2)n[nH]1 ZINC000045298635 213722147 /nfs/dbraw/zinc/72/21/47/213722147.db2.gz WGABZOUQZRPBGU-DEOSSOPVSA-N 0 0 337.404 3.931 1 0 EHAFRN O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCC2 ZINC000003402647 210028046 /nfs/dbraw/zinc/02/80/46/210028046.db2.gz IHTVPAIEKWWVQS-UHFFFAOYSA-N 0 0 342.464 3.716 3 0 EHAFRN CCc1nn(C)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1Cl ZINC000103196454 219267947 /nfs/dbraw/zinc/26/79/47/219267947.db2.gz TVBTWJDTNMJEFR-UHFFFAOYSA-N 0 0 345.752 3.585 1 0 EHAFRN CCCCNC(=S)NCCc1coc2ccc3c(c12)CCCO3 ZINC000103234073 219273772 /nfs/dbraw/zinc/27/37/72/219273772.db2.gz YAZOKFZRXDLWFY-UHFFFAOYSA-N 0 0 332.469 3.565 1 0 EHAFRN CSc1nnc(-c2nc3ccccc3n2Cc2ccc(F)cc2)o1 ZINC000103283980 219282302 /nfs/dbraw/zinc/28/23/02/219282302.db2.gz AYCNBGDCMQYVMU-UHFFFAOYSA-N 0 0 340.383 3.996 1 0 EHAFRN C[C@@H](CC(=O)N[C@@H](C)c1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000002464404 209853532 /nfs/dbraw/zinc/85/35/32/209853532.db2.gz JNDAQUMQXJWVKQ-ULQDDVLXSA-N 0 0 338.451 3.767 1 0 EHAFRN CC[C@@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C ZINC000040862046 213395350 /nfs/dbraw/zinc/39/53/50/213395350.db2.gz IAWIPMBPDIXBBM-MUYXBLMISA-N 0 0 348.439 3.828 1 0 EHAFRN CCOC(=O)c1c(=O)[nH]c(C)c(CC)c1O[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000040431102 213304386 /nfs/dbraw/zinc/30/43/86/213304386.db2.gz WSTNUSIDCUJELH-SLEUVZQESA-N 0 0 335.444 3.626 1 0 EHAFRN COc1c(OC/C=C(\C)C/C=C/C(C)(C)O)ccc2ccc(=O)oc21 ZINC000013481641 291001811 /nfs/dbraw/zinc/00/18/11/291001811.db2.gz HAXANHARRBCLKV-IVLLVJITSA-N 0 0 344.407 3.844 1 0 biogenic,in-vitro EHAFRN CC(=O)c1cccc(N2COC(C)(C)c3nc4ccccc4n3C2)c1 ZINC000001633130 209771575 /nfs/dbraw/zinc/77/15/75/209771575.db2.gz MIYQFXMVDFYIAM-UHFFFAOYSA-N 0 0 335.407 3.926 1 0 EHAFRN Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(Cl)ccn32)n1 ZINC000036161067 213074967 /nfs/dbraw/zinc/07/49/67/213074967.db2.gz TWVAJKWYBILSBH-UHFFFAOYSA-N 0 0 339.761 3.833 1 0 EHAFRN FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn32)cc1 ZINC000071294305 215755031 /nfs/dbraw/zinc/75/50/31/215755031.db2.gz QAWZBLSZJFEDEM-UHFFFAOYSA-N 0 0 347.222 3.906 1 0 EHAFRN C[C@]1(C(=O)NC2CCCCCC2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000000427053 209590861 /nfs/dbraw/zinc/59/08/61/209590861.db2.gz UMFKUUXTQXLIOB-HXUWFJFHSA-N 0 0 346.446 3.546 1 0 EHAFRN CCCCc1nc(Cl)c([C@H]2CC(c3ccco3)=NN2C(C)=O)n1C ZINC000072108010 216009428 /nfs/dbraw/zinc/00/94/28/216009428.db2.gz CZHLRBVLEPZXCV-CYBMUJFWSA-N 0 0 348.834 3.707 1 0 EHAFRN O=C1OCC(Nc2ccc(O)cc2)=C1c1ccc(Br)cc1 ZINC000072119776 216013840 /nfs/dbraw/zinc/01/38/40/216013840.db2.gz NQMRTTGGVWLFGL-UHFFFAOYSA-N 0 0 346.180 3.535 1 0 EHAFRN COc1cc2c(cc1OC)[C@H]1C=N[C@@H](C2)c2cc(OC)c(OC)cc21 ZINC000031896295 212755929 /nfs/dbraw/zinc/75/59/29/212755929.db2.gz KLXPNUUNKBVTII-CVEARBPZSA-N 0 0 339.391 3.535 1 0 EHAFRN O=c1[nH]c2c(Br)cccc2c2cn(-c3ccccc3)nc21 ZINC000072170858 216062240 /nfs/dbraw/zinc/06/22/40/216062240.db2.gz UZNGKDVOXQCAEZ-UHFFFAOYSA-N 0 0 340.180 3.630 1 0 EHAFRN Cc1oc(-c2cccnc2)cc1C(=O)Nc1nc2c(s1)CCC2 ZINC000072178973 216065745 /nfs/dbraw/zinc/06/57/45/216065745.db2.gz PACITIMNPZYPTE-UHFFFAOYSA-N 0 0 325.393 3.848 1 0 EHAFRN CN1c2ccccc2CC[C@@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000029408056 212665700 /nfs/dbraw/zinc/66/57/00/212665700.db2.gz CEDHUJLMRWOWGL-LJQANCHMSA-N 0 0 344.414 3.547 1 0 EHAFRN CC(=O)c1cc2ncc(C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)cc2[nH]1 ZINC000072322829 216149928 /nfs/dbraw/zinc/14/99/28/216149928.db2.gz VGFZTNYRFHPQCX-FZMZJTMJSA-N 0 0 327.428 3.710 2 0 EHAFRN C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]1(O)COC(=O)Nc1ccc(Cl)cc1 ZINC000027656412 212570755 /nfs/dbraw/zinc/57/07/55/212570755.db2.gz IKLCELXNALXBEU-LGSVPQMISA-N 0 0 327.808 3.658 1 0 EHAFRN OC[C@@H]1CC[C@@H](n2cnc3c2nccc3NC2CCCCCCC2)O1 ZINC000027321854 212553751 /nfs/dbraw/zinc/55/37/51/212553751.db2.gz BCAXASVAFZIQDJ-RDJZCZTQSA-N 0 0 344.459 3.626 1 0 EHAFRN CCN(CC)C(=O)[C@H]1CCCc2c1c1cc(O)ccc1n2CCF ZINC000073198863 216362494 /nfs/dbraw/zinc/36/24/94/216362494.db2.gz OYYWZOCFFUKRPC-AWEZNQCLSA-N 0 0 332.419 3.605 1 0 EHAFRN CCCNc1ccc2nnn(-c3cccc(OC(F)(F)F)c3)c2n1 ZINC000073293720 216374144 /nfs/dbraw/zinc/37/41/44/216374144.db2.gz AGESYMPLKFHRBU-UHFFFAOYSA-N 0 0 337.305 3.536 1 0 EHAFRN CCOC(=O)Nc1ccc2c(c1)nc(C)n(-c1ccccc1C)c2=O ZINC000073296817 216374196 /nfs/dbraw/zinc/37/41/96/216374196.db2.gz GVQXAIOWRFNXRS-UHFFFAOYSA-N 0 0 337.379 3.571 1 0 EHAFRN COc1cc(C)c(-c2nn3c(C)cc(C(C)C)c3c(=O)n2C)c(C)c1 ZINC000073385883 216382714 /nfs/dbraw/zinc/38/27/14/216382714.db2.gz JRNCKWTUYHHHMD-UHFFFAOYSA-N 0 0 339.439 3.757 1 0 EHAFRN C=C1C(N2CCCC[C@@H]2C)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020900819 212184035 /nfs/dbraw/zinc/18/40/35/212184035.db2.gz OCWXKTILNSVBCS-AWEZNQCLSA-N 0 0 332.469 3.651 1 0 EHAFRN C[C@H]([NH2+][C@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-])c1ccccc1 ZINC000084602445 217619529 /nfs/dbraw/zinc/61/95/29/217619529.db2.gz RLEWBMDMJWBHPK-BLLLJJGKSA-N 0 0 331.799 3.717 1 0 EHAFRN Cc1nc(C(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)cs1 ZINC000012306492 211342264 /nfs/dbraw/zinc/34/22/64/211342264.db2.gz WAXPWQSDFZNSFV-INIZCTEOSA-N 0 0 329.469 3.785 3 0 EHAFRN O=C(Nc1ccccc1)c1cccc(Oc2ccc3nccn3n2)c1 ZINC000095558163 218436212 /nfs/dbraw/zinc/43/62/12/218436212.db2.gz GIWGYHXKKYZEQA-UHFFFAOYSA-N 0 0 330.347 3.774 1 0 EHAFRN CCC(C)(C)n1nnnc1[C@H](c1ccc(C)cc1)N1CCC(C)CC1 ZINC000004847741 210299491 /nfs/dbraw/zinc/29/94/91/210299491.db2.gz SBNJNXRFWDMEMI-SFHVURJKSA-N 0 0 341.503 3.948 3 0 EHAFRN CCOC(=O)[C@@H](C)c1ccnc2c(-c3ccc(Cl)cc3)cnn21 ZINC000115651415 220885138 /nfs/dbraw/zinc/88/51/38/220885138.db2.gz BOXWOZZJLLOCEA-NSHDSACASA-N 0 0 329.787 3.716 1 0 EHAFRN COC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C ZINC000169309951 533459245 /nfs/dbraw/zinc/45/92/45/533459245.db2.gz SZAGBXYCBORFKQ-MKIYOBANSA-N 0 0 334.456 3.581 1 0 EHAFRN Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12 ZINC000013438689 135700700 /nfs/dbraw/zinc/70/07/00/135700700.db2.gz FVQOIDZBAPLYGQ-UHFFFAOYSA-N 0 0 340.858 3.618 1 0 EHAFRN O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1 ZINC000169354018 226551079 /nfs/dbraw/zinc/55/10/79/226551079.db2.gz HBHPCAZFYWWFST-ZPUQHVIOSA-N 0 0 328.755 3.672 1 0 EHAFRN C/C1=C/C=C\[C@H](C)C(=O)C[C@H](C(C)C)[C@H]2C=C(CC(=O)C1)C(=O)O2 ZINC000169290691 527546650 /nfs/dbraw/zinc/54/66/50/527546650.db2.gz BMKPIWHFMRABEY-DGUODBALSA-N 0 0 330.424 3.571 1 0 EHAFRN C[C@@]12C=C[C@@H]3[C@]4(CCC[C@]3(C)C(=O)O[C@H]4O1)[C@H]2CC(=O)c1ccoc1 ZINC000040938714 560078754 /nfs/dbraw/zinc/07/87/54/560078754.db2.gz RRIAXHHOQKFFCN-ULFLFZEMSA-N 0 0 342.391 3.503 1 0 biogenic,in-vitro EHAFRN CCCCCN1C(=O)CN(C)c2ncc(-c3ccc(F)c(F)c3)cc21 ZINC000043059319 581097041 /nfs/dbraw/zinc/09/70/41/581097041.db2.gz YNBYUDOSGPKINH-UHFFFAOYSA-N 0 0 345.393 4.000 1 0 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ZINC000103284591 219282386 /nfs/dbraw/zinc/28/23/86/219282386.db2.gz KVSUHCXJPBQPTQ-ZWKOTPCHSA-N 0 0 329.827 3.812 1 0 EHAFRN Nc1nc(=O)[nH]c2c1[C@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000103290774 219285604 /nfs/dbraw/zinc/28/56/04/219285604.db2.gz KQXAJSLBLWQJHK-MRXNPFEDSA-N 0 0 341.370 3.791 1 0 EHAFRN O=C(c1ccc(-c2nc(-c3cccnc3)no2)s1)C(F)(F)F ZINC000040873902 213395698 /nfs/dbraw/zinc/39/56/98/213395698.db2.gz OQXFPVADHVSUEH-UHFFFAOYSA-N 0 0 325.271 3.605 1 0 EHAFRN COc1c(O)c2c3c(ccnc3C(C)(C)c3cc(O)ccc3-2)c1OC ZINC000001842528 209798064 /nfs/dbraw/zinc/79/80/64/209798064.db2.gz CUEIWVZJOPCMPT-UHFFFAOYSA-N 0 0 337.375 3.970 1 0 in-vivo EHAFRN CCCC[C@@]1(C)CC(=O)N(Nc2ccc(Br)cc2)C1=O ZINC000040380169 213294271 /nfs/dbraw/zinc/29/42/71/213294271.db2.gz ULBFYXGRNDLLRG-HNNXBMFYSA-N 0 0 339.233 3.731 1 0 EHAFRN CC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000118914546 290999089 /nfs/dbraw/zinc/99/90/89/290999089.db2.gz IESNCWBJLXVPNA-GLHUAUQVSA-N 0 0 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211570964 /nfs/dbraw/zinc/57/09/64/211570964.db2.gz FSIZMBYSTPBISJ-UHFFFAOYSA-N 0 0 332.812 3.596 1 0 EHAFRN COc1ccc(Cn2cnc3c2nc(Cl)nc3-c2ccco2)cc1 ZINC000009294721 211063565 /nfs/dbraw/zinc/06/35/65/211063565.db2.gz SJKOQMCAHSJMCS-UHFFFAOYSA-N 0 0 340.770 3.797 1 0 EHAFRN COc1cc2ncnc(Nc3ccc(F)cc3)c2c(OC)c1OC ZINC000096916407 218899122 /nfs/dbraw/zinc/89/91/22/218899122.db2.gz BBOZZRNVUWPEMK-UHFFFAOYSA-N 0 0 329.331 3.538 1 0 EHAFRN Cc1ccc2nc(NC(=O)Cn3cc4c(n3)CCCCC4)sc2c1 ZINC000005148800 210399623 /nfs/dbraw/zinc/39/96/23/210399623.db2.gz YFILQGOSMMYHAX-UHFFFAOYSA-N 0 0 340.452 3.709 3 0 EHAFRN O=c1[nH][n-]c(-c2ccc(F)cc2)c1Cc1c(O)ccc2ccccc21 ZINC000169311762 226240499 /nfs/dbraw/zinc/24/04/99/226240499.db2.gz YAVZMYGWANUARM-UHFFFAOYSA-N 0 0 334.350 3.959 1 0 EHAFRN Cc1ccc(-c2cc3c(nc(=S)n(N)c3N)n2-c2ccccc2)cc1 ZINC000169306578 534184449 /nfs/dbraw/zinc/18/44/49/534184449.db2.gz WUJWOGLWWFZVRN-UHFFFAOYSA-N 0 0 347.447 3.658 1 0 EHAFRN CC(=O)[C@]12[C@H](c3ccccc3)[C@@H]3CCN(C(=O)N[C@@H]1c1ccccc1)[C@@H]32 ZINC000169313522 527154556 /nfs/dbraw/zinc/15/45/56/527154556.db2.gz ALNREWIJIWNNFA-MOFJNDHNSA-N 0 0 346.430 3.514 1 0 EHAFRN CC(C)Oc1cc(N2C(=O)[C@@H]3CCCC[C@@H]3[C@@H]2O)c(F)cc1Cl ZINC000169305723 528116307 /nfs/dbraw/zinc/11/63/07/528116307.db2.gz MMUUDHLSBKLFHY-USBNGQNGSA-N 0 0 341.810 3.738 1 0 EHAFRN CC[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000069481889 560078595 /nfs/dbraw/zinc/07/85/95/560078595.db2.gz AYTMEYVBLXAHPT-JQAZRMNPSA-N 0 0 332.484 3.774 1 0 biogenic,in-vitro EHAFRN COc1cc(C[C@H](C)[C@H](C)C(=O)c2ccc3c(c2)OCO3)ccc1O ZINC000014646508 560223773 /nfs/dbraw/zinc/22/37/73/560223773.db2.gz ZKPRUPNPBRCANP-STQMWFEESA-N 0 0 342.391 3.827 1 0 biogenic,in-vitro EHAFRN CC1=CN([C@H]2OC(=O)[C@@H]3[C@@H](C)CC[C@H]3[C@H]2C)C(=O)[C@H]2[C@H](C)CC[C@@H]12 ZINC000100782479 574418922 /nfs/dbraw/zinc/41/89/22/574418922.db2.gz QTRZXLVUEGDULY-BYKCARPFSA-N 0 0 331.456 3.576 1 0 endogenous,in-man EHAFRN O=C1NC(=O)c2c1c1c(cc2-c2ccsc2)[nH]c2ccc(O)cc21 ZINC000034804051 581098065 /nfs/dbraw/zinc/09/80/65/581098065.db2.gz IIPGMZMOBHBGDA-UHFFFAOYSA-N 0 0 334.356 3.639 1 0 EHAFRN O=C1[C@H]2CCCN2[C@@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1 ZINC000058047554 214474460 /nfs/dbraw/zinc/47/44/60/214474460.db2.gz CYSJUEJYTFLDSD-IAGOWNOFSA-N 0 0 330.790 3.989 3 0 EHAFRN O=C1[C@H]2CCCN2[C@@H](c2ccncc2)N1c1ccc(Cl)c(Cl)c1 ZINC000049669359 214026267 /nfs/dbraw/zinc/02/62/67/214026267.db2.gz DYCDZHBMUFVLST-HZPDHXFCSA-N 0 0 348.233 3.898 3 0 EHAFRN CC(C)NC(=S)Nc1nc2ccc(OC(F)(F)F)cc2s1 ZINC000049068058 213983598 /nfs/dbraw/zinc/98/35/98/213983598.db2.gz QKLCEPHQQTYNAE-UHFFFAOYSA-N 0 0 335.376 3.890 1 0 EHAFRN COc1ccc(Cl)cc1N1C(=O)/C(=C\N(C)C)c2ccccc21 ZINC000100918182 219110833 /nfs/dbraw/zinc/11/08/33/219110833.db2.gz VHJPMNBCLKQSCV-KAMYIIQDSA-N 0 0 328.799 3.929 1 0 EHAFRN O=C1Nc2ccc(Cl)cc2[C@]12NCCCc1c3ccccc3[nH]c12 ZINC000049111800 213988049 /nfs/dbraw/zinc/98/80/49/213988049.db2.gz 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CC[C@@]12C[C@@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12 ZINC000040892961 213397321 /nfs/dbraw/zinc/39/73/21/213397321.db2.gz KVPALVACWJUWHG-BRKWEVRTSA-N 0 0 338.447 3.645 1 0 EHAFRN O[C@]1(c2ccc(-c3ccccc3F)cc2)CN2CCCC[C@@H]2CO1 ZINC000040835733 213390932 /nfs/dbraw/zinc/39/09/32/213390932.db2.gz DBVDXUCLXQNGAT-YLJYHZDGSA-N 0 0 327.399 3.523 1 0 EHAFRN O=C(c1ccc(-c2nc(-c3ccccn3)no2)s1)C(F)(F)F ZINC000040391598 213296235 /nfs/dbraw/zinc/29/62/35/213296235.db2.gz UWMKQNCALZOYBT-UHFFFAOYSA-N 0 0 325.271 3.605 1 0 EHAFRN COc1cc(/C=C/CO)cc2cc(-c3ccc(O)c(OC)c3)oc21 ZINC000013309359 291002050 /nfs/dbraw/zinc/00/20/50/291002050.db2.gz ZDQCRQVGMKIBPN-ONEGZZNKSA-N 0 0 326.348 3.828 1 0 biogenic,in-vitro EHAFRN COc1cc(CC[C@@H](O)CC(=O)CCc2ccccc2)ccc1C ZINC000070455134 291002059 /nfs/dbraw/zinc/00/20/59/291002059.db2.gz AMIHBCGEEMDAQM-HXUWFJFHSA-N 0 0 326.436 3.889 1 0 biogenic,in-vitro EHAFRN Cc1cc2c(c(=O)o1)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2 ZINC000036379222 213092050 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[NH3+][C@H](Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)[O-] ZINC000072180041 216065932 /nfs/dbraw/zinc/06/59/32/216065932.db2.gz LVBSWFLDVHDKNE-LJQANCHMSA-N 0 0 339.366 3.512 1 0 EHAFRN C[C@]1(c2ccc(O)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O ZINC000028978498 212647216 /nfs/dbraw/zinc/64/72/16/212647216.db2.gz LDQVCKQENSZRBU-MRXNPFEDSA-N 0 0 336.174 3.792 1 0 EHAFRN Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(N)=O ZINC000029132720 212654075 /nfs/dbraw/zinc/65/40/75/212654075.db2.gz ZQDOAXCERUPUFD-UHFFFAOYSA-N 0 0 329.709 3.905 1 0 EHAFRN CCc1nnc2c(N(CC)CC)nc3cc(Cl)c(Cl)cc3n12 ZINC000026375718 212516538 /nfs/dbraw/zinc/51/65/38/212516538.db2.gz OVGXRVCCGHVHKU-UHFFFAOYSA-N 0 0 338.242 3.993 1 0 EHAFRN COc1cc(C)c2nc3n[nH]c(C)c3c(NCC3CCOCC3)c2c1 ZINC000073196880 216362578 /nfs/dbraw/zinc/36/25/78/216362578.db2.gz VFFZRVLFFCXMEW-UHFFFAOYSA-N 0 0 340.427 3.575 1 0 EHAFRN C=C1C(N2C[C@@H](C)C[C@H](C)C2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020900835 212184363 /nfs/dbraw/zinc/18/43/63/212184363.db2.gz 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CC(C)c1ccc2c(c1O)C(=O)C[C@@H]1C3=C(CC[C@@]21C)C(=O)OC3 ZINC000005761658 560203090 /nfs/dbraw/zinc/20/30/90/560203090.db2.gz MHZZHUMKOAYLPH-QRWLVFNGSA-N 0 0 326.392 3.623 1 0 in-vitro EHAFRN COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@H]1[C@]2(C)CCC(=O)C1(C)C ZINC000014719597 560224835 /nfs/dbraw/zinc/22/48/35/560224835.db2.gz VIRHHCMHBQFERA-UYAOXDASSA-N 0 0 346.423 3.689 1 0 biogenic,in-vitro EHAFRN CC(C)c1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@@]21C)C(=O)OC3 ZINC000014823681 560226884 /nfs/dbraw/zinc/22/68/84/560226884.db2.gz MHZZHUMKOAYLPH-YWZLYKJASA-N 0 0 326.392 3.623 1 0 biogenic,in-vitro EHAFRN CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118924834 571844377 /nfs/dbraw/zinc/84/43/77/571844377.db2.gz FGDFFHLIMDMCJI-AFYPPJMBSA-N 0 0 334.500 3.566 1 0 endogenous,in-man EHAFRN O=c1[nH]cnc2c(Cc3cccc(OCc4ccccc4)c3)c[nH]c21 ZINC000100738909 581101262 /nfs/dbraw/zinc/10/12/62/581101262.db2.gz HSMGYZNTYQTUHY-UHFFFAOYSA-N 0 0 331.375 3.785 1 0 EHAFRN CS(=O)(=O)c1ccc(-c2cncn2-c2cccc(Cl)c2)cc1 ZINC000053297680 214175031 /nfs/dbraw/zinc/17/50/31/214175031.db2.gz OFWWYAFRQITXKN-UHFFFAOYSA-N 0 0 332.812 3.596 1 0 EHAFRN OC1CCN(C2=Nc3ccccc3Cn3c2cc2ccccc23)CC1 ZINC000053147273 214166509 /nfs/dbraw/zinc/16/65/09/214166509.db2.gz VSPLNICDGXMJGW-UHFFFAOYSA-N 0 0 331.419 3.538 1 0 EHAFRN CC1=C[C@@]2(CC[C@H](C)C[C@H]2C(=O)NCc2ccc(Cl)cc2)OC1=O ZINC000004670308 210242358 /nfs/dbraw/zinc/24/23/58/210242358.db2.gz VNXDSBYOCABWNX-XGINMYPSSA-N 0 0 347.842 3.634 1 0 EHAFRN CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1 ZINC000049808040 214033978 /nfs/dbraw/zinc/03/39/78/214033978.db2.gz SCEMGYWHICGVBY-UHFFFAOYSA-N 0 0 330.391 3.508 1 0 EHAFRN COc1cc2cc(OC)c1OCCOCCOc1ccc(cc1)/C=C\2 ZINC000101119809 219117142 /nfs/dbraw/zinc/11/71/42/219117142.db2.gz QUMIHNDUJHWHBM-ARJAWSKDSA-N 0 0 342.391 3.662 1 0 EHAFRN CCN(CC)[C@@H](c1nnnn1C1CCCCC1)c1ccc(F)cc1 ZINC000004190589 210142658 /nfs/dbraw/zinc/14/26/58/210142658.db2.gz QJAPSJNDLPSYOR-QGZVFWFLSA-N 0 0 331.439 3.749 3 0 EHAFRN COc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OC)cc3)n2)cc1 ZINC000066111768 215014236 /nfs/dbraw/zinc/01/42/36/215014236.db2.gz VJDUMBCYXZCSRT-UHFFFAOYSA-N 0 0 349.390 3.786 1 0 EHAFRN CC[C@@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cccs1 ZINC000003895548 210086667 /nfs/dbraw/zinc/08/66/67/210086667.db2.gz MNAWVYVJBYBTFK-OAUYIBNBSA-N 0 0 342.464 3.573 1 0 EHAFRN COc1ccc2sc3c(c2c1)N(Cc1ccccc1)CCNC3=O ZINC000003647237 210070838 /nfs/dbraw/zinc/07/08/38/210070838.db2.gz YJEIMNOXXWFTEC-UHFFFAOYSA-N 0 0 338.432 3.660 1 0 EHAFRN Cc1nc(Cl)sc1C[S@@](C)(=O)=NC(=O)c1ccc(C)cc1 ZINC000103173707 219265685 /nfs/dbraw/zinc/26/56/85/219265685.db2.gz OKXLVSBEJIGDBJ-OAQYLSRUSA-N 0 0 342.873 3.852 1 0 EHAFRN CCCc1nnc2sc(-c3c[nH]nc3-c3ccc(Cl)cc3)nn12 ZINC000103175589 219265403 /nfs/dbraw/zinc/26/54/03/219265403.db2.gz PPUJGFQUPKVNCW-UHFFFAOYSA-N 0 0 344.831 3.849 1 0 EHAFRN COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000103185242 219266916 /nfs/dbraw/zinc/26/69/16/219266916.db2.gz 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