smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@H]2O ZINC000069482032 290718552 /nfs/dbraw/zinc/71/85/52/290718552.db2.gz GDFVLFBHNREYBP-WYZMWODYSA-N 0 0 448.644 3.735 1 0 biogenic,in-vitro IHAFRN C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@@H](C)C[C@@H]2O ZINC000095909379 291364128 /nfs/dbraw/zinc/36/41/28/291364128.db2.gz OPIBUIPAAPHGEN-NHXGJHPPSA-N 0 0 432.557 3.722 1 0 biogenic,in-vitro IHAFRN CCOC(=O)/C=C/c1cc2c(c(OC)c1)O[C@H](c1cc(O)cc(OC)c1)[C@H]2C(=O)OCC ZINC000095910042 291367063 /nfs/dbraw/zinc/36/70/63/291367063.db2.gz SLZLMIIRHUGVML-ZUOHZXBZSA-N 0 0 442.464 3.766 1 0 biogenic,in-vitro IHAFRN CC1(C)O[C@@]2(C[C@@H]3[C@@H](CC[C@]45C[C@]34C(=O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 ZINC000095910048 291365967 /nfs/dbraw/zinc/36/59/67/291365967.db2.gz ZLKNSNBMQLJCPU-SQXGZNBCSA-N 0 0 440.492 3.836 1 0 biogenic,in-vitro IHAFRN CCc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NC(C)C)cc1 ZINC000003670572 536183996 /nfs/dbraw/zinc/18/39/96/536183996.db2.gz FQRHFQDSASZZFR-HXUWFJFHSA-N 0 0 432.318 3.733 1 0 IHAFRN CC(=O)N(CCOc1cccc2ccccc21)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000000594978 562918410 /nfs/dbraw/zinc/91/84/10/562918410.db2.gz NSXHCQYUSBIMAJ-UHFFFAOYSA-N 0 0 426.538 3.681 1 0 in-vivo IHAFRN COc1ccc2c(c1)CCn1cc(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c1-2 ZINC000000838130 562919360 /nfs/dbraw/zinc/91/93/60/562919360.db2.gz RZMIDOOVPSPPCB-UHFFFAOYSA-N 0 0 429.517 3.989 1 0 IHAFRN O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)[C@@H]1CSC(=O)C1)c1ccc(F)cc1 ZINC000001328195 562921175 /nfs/dbraw/zinc/92/11/75/562921175.db2.gz LZADTHIOEYAMOE-YCRPNKLZSA-N 0 0 441.528 3.634 3 0 IHAFRN Cc1cc2c(ccc(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)c2F)[nH]1 ZINC000003937946 562939511 /nfs/dbraw/zinc/93/95/11/562939511.db2.gz DZEADOQXGYJGID-UHFFFAOYSA-N 0 0 432.477 3.572 1 0 IHAFRN COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC ZINC000004101452 562941853 /nfs/dbraw/zinc/94/18/53/562941853.db2.gz RRZAYXJYNNRKOP-UHFFFAOYSA-N 0 0 438.889 3.807 3 0 IHAFRN COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@@H](c2ccc(OC)c(OC)c2)C1 ZINC000005811242 562944781 /nfs/dbraw/zinc/94/47/81/562944781.db2.gz UWKNAXVVWDCIIA-QGZVFWFLSA-N 0 0 430.453 3.775 1 0 IHAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCC1 ZINC000005833937 562945031 /nfs/dbraw/zinc/94/50/31/562945031.db2.gz AVSLGCNIHAEBML-OAQYLSRUSA-N 0 0 425.529 3.719 1 0 IHAFRN CC(=O)O[C@@H]1CCN(C(=O)c2ccccc2)C[C@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 ZINC000005848394 562945162 /nfs/dbraw/zinc/94/51/62/562945162.db2.gz ROTFTJCCHAVTKC-FYYLOGMGSA-N 0 0 448.519 3.852 1 0 IHAFRN O=C(NCC[C@@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)OCc1ccccc1 ZINC000005923644 562945398 /nfs/dbraw/zinc/94/53/98/562945398.db2.gz NARQDPVFRIMABC-OAHLLOKOSA-N 0 0 428.432 3.756 1 0 IHAFRN CC(=O)Nc1ccc(N2C(=O)CS(=O)(=O)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000006040340 562945997 /nfs/dbraw/zinc/94/59/97/562945997.db2.gz ZUZXVWQPDGGKLL-HSZRJFAPSA-N 0 0 436.489 3.898 1 0 IHAFRN CCOC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C ZINC000006577311 562947533 /nfs/dbraw/zinc/94/75/33/562947533.db2.gz NNAXODQWZRUYLQ-QFIPXVFZSA-N 0 0 434.540 3.890 3 0 IHAFRN COC(=O)[C@H](C)Oc1cc(C)ccc1COc1ccc(-n2nc(C)n(C(F)F)c2=O)cc1 ZINC000008448282 562949407 /nfs/dbraw/zinc/94/94/07/562949407.db2.gz ZJGSKNDTBDEOBV-AWEZNQCLSA-N 0 0 447.438 3.565 3 0 IHAFRN Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@H](C)c3ccccc3)cc1CC2 ZINC000008588889 562950975 /nfs/dbraw/zinc/95/09/75/562950975.db2.gz PFGVYLMDPGSHEK-QGZVFWFLSA-N 0 0 432.524 3.664 1 0 IHAFRN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)cc1 ZINC000008591149 562951951 /nfs/dbraw/zinc/95/19/51/562951951.db2.gz BQGFONITRZJJEB-CQSZACIVSA-N 0 0 427.526 3.524 1 0 IHAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCc1ccccc1Cl ZINC000008604560 562956358 /nfs/dbraw/zinc/95/63/58/562956358.db2.gz WMVJIXBCSIPUCJ-LLVKDONJSA-N 0 0 426.826 3.593 1 0 IHAFRN COc1cccc(CNC(=O)[C@@H](C)n2c3c(c(C)nn3C)c(-c3ccccc3)cc2=O)c1 ZINC000008605224 562956686 /nfs/dbraw/zinc/95/66/86/562956686.db2.gz DWMXZEOTFGANNO-QGZVFWFLSA-N 0 0 430.508 3.596 1 0 IHAFRN CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 ZINC000008678331 562961446 /nfs/dbraw/zinc/96/14/46/562961446.db2.gz RKVRCBXXSAYIQJ-FQEVSTJZSA-N 0 0 437.569 3.930 3 0 IHAFRN COc1ccc(CN2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880343 562979733 /nfs/dbraw/zinc/97/97/33/562979733.db2.gz YUFRGBAYYAZQPT-QHCPKHFHSA-N 0 0 436.508 3.584 1 0 IHAFRN Cc1nc2ccc(C(=O)N3CCC[C@@](CO)(Cc4ccc(F)cc4F)C3)cc2nc1C ZINC000011933945 562979924 /nfs/dbraw/zinc/97/99/24/562979924.db2.gz CMIKJGFTTOGZGA-XMMPIXPASA-N 0 0 425.479 3.982 3 0 IHAFRN COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(NC(=O)c2ccccc2F)c1 ZINC000011995619 562980242 /nfs/dbraw/zinc/98/02/42/562980242.db2.gz ZXBZXZROUYTGID-UHFFFAOYSA-N 0 0 436.439 3.803 1 0 IHAFRN CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)C3)n1 ZINC000012026918 562980411 /nfs/dbraw/zinc/98/04/11/562980411.db2.gz LQXVNATYIFAHHQ-QAPCUYQASA-N 0 0 449.507 3.795 1 0 IHAFRN COCc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1 ZINC000012297460 562980987 /nfs/dbraw/zinc/98/09/87/562980987.db2.gz FSBWVDINLKOCGY-NRFANRHFSA-N 0 0 436.512 3.862 3 0 IHAFRN Cc1ccc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1 ZINC000012489888 562982501 /nfs/dbraw/zinc/98/25/01/562982501.db2.gz FLVNPJBTCFAPEJ-IBGZPJMESA-N 0 0 438.553 3.623 3 0 IHAFRN CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(C)cc4)C(=O)[C@@]3(CC)[C@H]2C1=O ZINC000012726465 562983098 /nfs/dbraw/zinc/98/30/98/562983098.db2.gz VDVZKINZHALSQY-VLECTGLKSA-N 0 0 445.519 3.597 3 0 IHAFRN COc1ccc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc1 ZINC000013441819 562986458 /nfs/dbraw/zinc/98/64/58/562986458.db2.gz ODRIFPHNSHOZGS-QFIPXVFZSA-N 0 0 431.554 3.556 1 0 IHAFRN COc1cnc(C[S@@](=O)c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC ZINC000013452014 562987433 /nfs/dbraw/zinc/98/74/33/562987433.db2.gz ROBZKKFPBNDEBB-LJAQVGFWSA-N 0 0 429.420 3.532 1 0 IHAFRN CCCCCOC[C@H](CO[P@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000013454799 562987624 /nfs/dbraw/zinc/98/76/24/562987624.db2.gz ONGNOZMUHZDIPD-LJQANCHMSA-O 0 0 430.483 3.802 1 0 IHAFRN CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccccc3)ccc2N1C ZINC000013493069 562990817 /nfs/dbraw/zinc/99/08/17/562990817.db2.gz CRPJNMJMYOTWPH-DHLKQENFSA-N 0 0 437.584 3.532 1 0 IHAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCOCCSCCc1ccccc1)ccc2[O-] ZINC000013524353 562991520 /nfs/dbraw/zinc/99/15/20/562991520.db2.gz SONQYZINFOTISY-UHFFFAOYSA-N 0 0 432.611 3.810 1 0 IHAFRN NC(=[NH2+])Nc1cccc(C(=O)Nc2ccc(S[C@@H](CC(=O)[O-])c3cccnc3)cc2)c1 ZINC000013589330 562996262 /nfs/dbraw/zinc/99/62/62/562996262.db2.gz DKIPXVAZUQYHHQ-IBGZPJMESA-N 0 0 435.509 3.947 1 0 IHAFRN Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4cccnc43)CC1)C(=O)OC2 ZINC000013611814 562997983 /nfs/dbraw/zinc/99/79/83/562997983.db2.gz DQHYACPHPIYGQQ-UHFFFAOYSA-N 0 0 437.521 3.853 1 0 IHAFRN CCN(CC)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC ZINC000013661284 562999664 /nfs/dbraw/zinc/99/96/64/562999664.db2.gz JHYCBXYRZDTJKL-QGZVFWFLSA-N 0 0 447.528 3.826 3 0 IHAFRN COc1cc(O)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000013661409 562999681 /nfs/dbraw/zinc/99/96/81/562999681.db2.gz ISXDTMVXKAPUDE-MAUKXSAKSA-N 0 0 427.497 3.919 3 0 IHAFRN CCN(CC)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC ZINC000013661282 562999700 /nfs/dbraw/zinc/99/97/00/562999700.db2.gz JHYCBXYRZDTJKL-KRWDZBQOSA-N 0 0 447.528 3.826 3 0 IHAFRN COC(=O)c1cc(NC(=O)Nc2ncccc2OCc2ccccc2)cc(C(=O)OC)c1 ZINC000013680251 563000873 /nfs/dbraw/zinc/00/08/73/563000873.db2.gz AYKVDHNRZBZWIW-UHFFFAOYSA-N 0 0 435.436 3.878 1 0 IHAFRN COc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1 ZINC000013732865 563002040 /nfs/dbraw/zinc/00/20/40/563002040.db2.gz XBKMGYLXZQJCAF-QHCPKHFHSA-N 0 0 444.491 3.665 1 0 IHAFRN CCOC(=O)[C@H](CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1 ZINC000013745861 563003972 /nfs/dbraw/zinc/00/39/72/563003972.db2.gz AJRFIQMOWYLDTE-OAQYLSRUSA-N 0 0 434.540 3.715 1 0 IHAFRN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(C(C)(C)C)cc2C1=O ZINC000013757434 563004589 /nfs/dbraw/zinc/00/45/89/563004589.db2.gz NUZQPRQYMWOVKN-GOSISDBHSA-N 0 0 425.481 3.902 1 0 IHAFRN COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 ZINC000013761017 563005000 /nfs/dbraw/zinc/00/50/00/563005000.db2.gz JVJGUZMHMWSYDT-UHFFFAOYSA-N 0 0 444.626 3.914 1 0 IHAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1 ZINC000013761475 563005179 /nfs/dbraw/zinc/00/51/79/563005179.db2.gz PICHQRVDTXJGHA-RUZDIDTESA-N 0 0 432.428 3.528 1 0 IHAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1 ZINC000013761498 563005191 /nfs/dbraw/zinc/00/51/91/563005191.db2.gz YJGADOCQUFXVMH-SANMLTNESA-N 0 0 446.455 3.831 1 0 IHAFRN Cc1cc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(N(C)C)c1 ZINC000013797307 563007488 /nfs/dbraw/zinc/00/74/88/563007488.db2.gz ATPFLJYVAXSNHV-UHFFFAOYSA-N 0 0 436.934 3.983 1 0 IHAFRN CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)cs2)CC1 ZINC000013817459 563009552 /nfs/dbraw/zinc/00/95/52/563009552.db2.gz HYROFOKEXWNSCZ-UHFFFAOYSA-N 0 0 428.602 3.765 1 0 IHAFRN Cc1noc(C)c1S(=O)(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3 ZINC000013817405 563009587 /nfs/dbraw/zinc/00/95/87/563009587.db2.gz MDUKOBRJTVYEIQ-AWEZNQCLSA-N 0 0 439.537 3.562 1 0 IHAFRN COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181768 563027059 /nfs/dbraw/zinc/02/70/59/563027059.db2.gz DQIPAQIQIVTNGC-WZONZLPQSA-N 0 0 436.581 3.834 3 0 IHAFRN CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc21 ZINC000026279511 563030632 /nfs/dbraw/zinc/03/06/32/563030632.db2.gz BBVMPGURWSGTFX-YNJKOYDBSA-N 0 0 447.579 3.735 1 0 IHAFRN O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)CCCCn1ccnc1 ZINC000026278485 563030649 /nfs/dbraw/zinc/03/06/49/563030649.db2.gz HGLJXDYMVSBVAQ-UHFFFAOYSA-N 0 0 435.981 3.754 1 0 IHAFRN O=C1OCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293128 563030915 /nfs/dbraw/zinc/03/09/15/563030915.db2.gz QKJLOTFQPVMUTF-JTHBVZDNSA-N 0 0 427.495 3.611 1 0 IHAFRN CN(CCc1ccccc1)C(=O)c1cc2nc(-c3ccc(Br)o3)nn2c(N)c1 ZINC000026981017 563038548 /nfs/dbraw/zinc/03/85/48/563038548.db2.gz HDKINKSPHQOMIM-UHFFFAOYSA-N 0 0 440.301 3.649 1 0 IHAFRN O=C(Cc1ccccn1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027411959 563041887 /nfs/dbraw/zinc/04/18/87/563041887.db2.gz KKXWFFNNTODCTJ-VWLOTQADSA-N 0 0 432.955 3.705 1 0 IHAFRN C[C@@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@H]12 ZINC000027520526 563042683 /nfs/dbraw/zinc/04/26/83/563042683.db2.gz JMQRGAHHLIUVHX-JFHCXISLSA-N 0 0 439.533 3.604 1 0 IHAFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccccc2Cl)CCO1 ZINC000027704576 563045414 /nfs/dbraw/zinc/04/54/14/563045414.db2.gz SGEPBJGKGOHLHC-HNNXBMFYSA-N 0 0 438.355 3.605 1 0 IHAFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCCCc2ccccc2)CCO1 ZINC000027708449 563045566 /nfs/dbraw/zinc/04/55/66/563045566.db2.gz GJDNUVCWFRSBNU-LJQANCHMSA-N 0 0 445.991 3.774 1 0 IHAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(C[C@@H](OC)c2scnc2C)CC1 ZINC000027982617 563048653 /nfs/dbraw/zinc/04/86/53/563048653.db2.gz RNDMKTLJKVINOC-LJQANCHMSA-N 0 0 445.585 3.590 1 0 IHAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(C[C@H](OC)c2scnc2C)CC1 ZINC000027982621 563048671 /nfs/dbraw/zinc/04/86/71/563048671.db2.gz RNDMKTLJKVINOC-IBGZPJMESA-N 0 0 445.585 3.590 1 0 IHAFRN CS(=O)(=O)c1ccc(N(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1 ZINC000028124758 563051226 /nfs/dbraw/zinc/05/12/26/563051226.db2.gz FRMVYVFJQUIGOY-UHFFFAOYSA-N 0 0 429.951 3.665 1 0 IHAFRN COC(CN[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC ZINC000028124986 563051228 /nfs/dbraw/zinc/05/12/28/563051228.db2.gz FUXZKJRJNUZTKJ-SQJMNOBHSA-N 0 0 434.492 3.703 1 0 IHAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 ZINC000028338582 563052780 /nfs/dbraw/zinc/05/27/80/563052780.db2.gz ZPTFWAOJOHQVHT-DCLXLUIPSA-N 0 0 447.560 3.806 1 0 IHAFRN NS(=O)(=O)c1ccc(CNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1 ZINC000028470229 563055454 /nfs/dbraw/zinc/05/54/54/563055454.db2.gz DIEREUFRRRBJAM-UHFFFAOYSA-N 0 0 449.492 3.716 1 0 IHAFRN COc1ccc([C@H](CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523477 563056279 /nfs/dbraw/zinc/05/62/79/563056279.db2.gz DSEDFCDPZCTTHR-SANMLTNESA-N 0 0 429.564 3.917 1 0 IHAFRN C[C@@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N1Cc1ccccc1 ZINC000028530285 563057569 /nfs/dbraw/zinc/05/75/69/563057569.db2.gz SXCHLPYUCIEXAY-FFZYTDDLSA-N 0 0 428.532 3.730 1 0 IHAFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(NC[C@H](O)c4ccccc4)cc[nH]c3=O)[nH]c21 ZINC000028703490 563061724 /nfs/dbraw/zinc/06/17/24/563061724.db2.gz LQRBWXDBMNHGCK-FQEVSTJZSA-N 0 0 426.480 3.558 1 0 IHAFRN COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCOCC1 ZINC000028819864 563065260 /nfs/dbraw/zinc/06/52/60/563065260.db2.gz IMWLRARKGKMHRF-UHFFFAOYSA-N 0 0 437.323 3.873 1 0 IHAFRN COc1ccc([C@@H](C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028957750 563070512 /nfs/dbraw/zinc/07/05/12/563070512.db2.gz ZQEJEBKLSLSYSP-FOIQADDNSA-N 0 0 436.961 3.769 1 0 IHAFRN C[C@H](CCCC(C)(C)O)[C@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000028972235 563071212 /nfs/dbraw/zinc/07/12/12/563071212.db2.gz HRSCYVHZLUCLNT-PJPNZXBJSA-N 0 0 446.628 3.688 1 0 IHAFRN OCc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047116 563072770 /nfs/dbraw/zinc/07/27/70/563072770.db2.gz KRNRBOYZBFJMBH-XMMPIXPASA-N 0 0 437.446 3.682 1 0 IHAFRN COc1cccc(CCN2C(=O)C(=O)c3cc(Br)cc(Br)c32)c1 ZINC000029058094 563073614 /nfs/dbraw/zinc/07/36/14/563073614.db2.gz LRDSNPMBIVFXBL-UHFFFAOYSA-N 0 0 439.103 3.992 1 0 IHAFRN O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000029130140 563075525 /nfs/dbraw/zinc/07/55/25/563075525.db2.gz CDYLCTGLLNQEQF-UHFFFAOYSA-N 0 0 441.383 3.676 1 0 IHAFRN CCCC(=O)Oc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 ZINC000029544378 563081573 /nfs/dbraw/zinc/08/15/73/563081573.db2.gz XDQFGDGJTDPVKY-OSPHWJPCSA-N 0 0 439.464 3.997 1 0 IHAFRN COc1cc(-c2c3c(c(O)c4c2cc2c(c4OC)OCO2)COC3=O)cc(OC)c1OC ZINC000031425131 563083322 /nfs/dbraw/zinc/08/33/22/563083322.db2.gz OJSCBCNNQXLIJG-UHFFFAOYSA-N 0 0 440.404 3.646 1 0 IHAFRN O=C(Nc1nnc(-c2ccccc2)o1)[C@H](SC(=S)N1CCOCC1)c1ccccc1 ZINC000031905219 563083741 /nfs/dbraw/zinc/08/37/41/563083741.db2.gz CMVGELONSMNLBS-QGZVFWFLSA-N 0 0 440.550 3.767 1 0 IHAFRN Cc1nc2c(nc(-c3ccccc3)n2CCN2CCOCC2)c(NCc2ccccc2)n1 ZINC000034121912 563085662 /nfs/dbraw/zinc/08/56/62/563085662.db2.gz ZUKTYHOVEQVZPF-UHFFFAOYSA-N 0 0 428.540 3.746 1 0 IHAFRN Cc1ccc(-n2c(CO)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1 ZINC000035002843 563088777 /nfs/dbraw/zinc/08/87/77/563088777.db2.gz PTGSKHXLODLHDK-UHFFFAOYSA-N 0 0 447.358 3.870 1 0 IHAFRN CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCc2ccccc2C1 ZINC000036075082 563090781 /nfs/dbraw/zinc/09/07/81/563090781.db2.gz HPEPOTHFPMQGLO-UHFFFAOYSA-N 0 0 432.520 3.919 3 0 IHAFRN Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C ZINC000036222922 563092210 /nfs/dbraw/zinc/09/22/10/563092210.db2.gz XLAGJGYXKBDIQM-LCWFUOBBSA-N 0 0 432.571 3.809 1 0 IHAFRN O=C([O-])C[C@@H](NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)C[NH2+]CC3)c1)c1ccccc1 ZINC000036269310 563092399 /nfs/dbraw/zinc/09/23/99/563092399.db2.gz OCNALRIBAIFGLP-HSZRJFAPSA-N 0 0 443.503 3.530 1 0 in-vivo IHAFRN CC[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(C)cc2)C1=O ZINC000036382424 563094024 /nfs/dbraw/zinc/09/40/24/563094024.db2.gz HXNXVPUSMFYPQX-JOCHJYFZSA-N 0 0 442.567 3.849 3 0 IHAFRN COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2OC1=O ZINC000040392810 563100022 /nfs/dbraw/zinc/10/00/22/563100022.db2.gz LOADVFFIHKSVTC-IBGZPJMESA-N 0 0 437.448 3.531 1 0 IHAFRN CC(C)(C)CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 ZINC000040394022 563100373 /nfs/dbraw/zinc/10/03/73/563100373.db2.gz KXVBARMBWFHBKV-JCKYIPBCSA-N 0 0 429.282 3.629 1 0 IHAFRN C[C@@H](Nc1nc(N)nc(-c2ccc([C@@H]([NH3+])CC(=O)[O-])cc2)n1)c1ccc2ccccc2c1 ZINC000040406401 563101343 /nfs/dbraw/zinc/10/13/43/563101343.db2.gz LOCFHKGLFJWAJO-VLIAUNLRSA-N 0 0 428.496 3.922 1 0 IHAFRN COc1ccc(COc2cc(-n3cnc4cc(OC)c(OC)cc43)sc2C(N)=O)cc1 ZINC000040408099 563101548 /nfs/dbraw/zinc/10/15/48/563101548.db2.gz SBNGSSJCJRSCAZ-UHFFFAOYSA-N 0 0 439.493 3.791 1 0 IHAFRN O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1 ZINC000040861233 563108093 /nfs/dbraw/zinc/10/80/93/563108093.db2.gz RAKAPPJABUBSGD-UHFFFAOYSA-N 0 0 440.584 3.902 1 0 IHAFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3)C2)c(OC)c1 ZINC000040873753 563109195 /nfs/dbraw/zinc/10/91/95/563109195.db2.gz OGIIUXYZHMCPAB-QFIPXVFZSA-N 0 0 437.521 3.707 1 0 IHAFRN C[C@@H](Oc1cc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)nc(N)n1)c1ccc2ccccc2c1 ZINC000040895780 563110401 /nfs/dbraw/zinc/11/04/01/563110401.db2.gz PRXKOSDZXVMTAK-VFNWGFHPSA-N 0 0 428.492 3.973 1 0 IHAFRN 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Cc1ccccc1COc1cc(NC(=O)Cc2ccccn2)ccc1N(C)S(C)(=O)=O ZINC000045287144 563128422 /nfs/dbraw/zinc/12/84/22/563128422.db2.gz SEOMYNMQXPTZSR-UHFFFAOYSA-N 0 0 439.537 3.546 1 0 IHAFRN NS(=O)(=O)c1ccc(N2C(=O)S/C(=C\c3ccc(Cc4ccccc4)o3)C2=O)cc1 ZINC000045301898 563129290 /nfs/dbraw/zinc/12/92/90/563129290.db2.gz FPIDNLNRWPPRSV-UYRXBGFRSA-N 0 0 440.502 3.759 1 0 IHAFRN CC(C)(C)C1=NN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)c2cc3ccccc3n2C1 ZINC000045389651 563134003 /nfs/dbraw/zinc/13/40/03/563134003.db2.gz QHBVRAUCMCGNST-UHFFFAOYSA-N 0 0 432.480 3.867 1 0 IHAFRN COC(=O)CNC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1C ZINC000048999466 563135181 /nfs/dbraw/zinc/13/51/81/563135181.db2.gz KHFAGOJTDNVWJM-LJQANCHMSA-N 0 0 447.487 3.784 1 0 IHAFRN O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)C(F)(F)c2n[nH]cc2[C@@H]1C1CC1 ZINC000049035106 563136197 /nfs/dbraw/zinc/13/61/97/563136197.db2.gz NXPQBVTVDAZRRT-GOEBONIOSA-N 0 0 448.417 3.850 1 0 IHAFRN COc1ccc(-c2nc3ncc(Br)c(N4CCN(CC5CC5)CC4)c3[nH]2)cc1 ZINC000049034968 563136204 /nfs/dbraw/zinc/13/62/04/563136204.db2.gz SJSGETNZEOIGHE-UHFFFAOYSA-N 0 0 442.361 3.928 1 0 IHAFRN CS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 ZINC000049050469 563136884 /nfs/dbraw/zinc/13/68/84/563136884.db2.gz NJMCYRLHRLJVGZ-UHFFFAOYSA-N 0 0 428.558 3.682 1 0 IHAFRN COc1ccc(CCCNC(=O)[C@H]2Cc3c(nccc3-c3cccc(NC(C)=O)c3)O2)cc1 ZINC000061896396 563147364 /nfs/dbraw/zinc/14/73/64/563147364.db2.gz FRENBMSHERREJG-XMMPIXPASA-N 0 0 445.519 3.768 3 0 IHAFRN CC(C)Cc1ccc(-c2cc3nc(NCCc4ccc(S(N)(=O)=O)cc4)ccn3n2)cc1 ZINC000061896979 563147498 /nfs/dbraw/zinc/14/74/98/563147498.db2.gz XIXDHCSQOUWQCG-UHFFFAOYSA-N 0 0 449.580 3.897 3 0 IHAFRN C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(nccc2-c2cccc(C(N)=O)c2)O1 ZINC000061907231 563148715 /nfs/dbraw/zinc/14/87/15/563148715.db2.gz RVZMISCIKHDRMN-QFIPXVFZSA-N 0 0 425.847 3.972 3 0 IHAFRN C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5ccc(-c6ccc7c(c6)OCO7)cc5c4CCN3C(=O)[C@@H]12 ZINC000061924237 563149645 /nfs/dbraw/zinc/14/96/45/563149645.db2.gz UXJHIEPHKAZKLJ-USBCGXKYSA-N 0 0 431.492 3.643 3 0 IHAFRN COc1cc(C(=O)Nc2cccc3cccnc32)ccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000062178805 563152054 /nfs/dbraw/zinc/15/20/54/563152054.db2.gz QXFYYTSDNCQFTQ-NLZGTENKSA-N 0 0 439.471 3.807 1 0 IHAFRN Clc1nc(Cl)nc(NCc2ccc(CNc3nc(Cl)nc(Cl)n3)cc2)n1 ZINC000072110074 563163347 /nfs/dbraw/zinc/16/33/47/563163347.db2.gz QHLVKGXPXXTREO-UHFFFAOYSA-N 0 0 432.102 3.894 1 0 IHAFRN COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)C[C@H]2Cc2ccccc2)cc1 ZINC000072141308 563164665 /nfs/dbraw/zinc/16/46/65/563164665.db2.gz DAKRAFWJADDXEG-ZJSXRUAMSA-N 0 0 429.520 3.936 1 0 IHAFRN Fc1ccccc1Cn1cc(Cn2cnc3c2nc(Cl)nc3NCc2ccccc2)nn1 ZINC000072171847 563164935 /nfs/dbraw/zinc/16/49/35/563164935.db2.gz XGTOVQRVKOXBPN-UHFFFAOYSA-N 0 0 448.893 3.919 1 0 IHAFRN CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3O ZINC000072174358 563165196 /nfs/dbraw/zinc/16/51/96/563165196.db2.gz OQECEDMGMJXABR-HWHZAUSRSA-N 0 0 442.552 3.908 1 0 IHAFRN Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn(C)c2NCCCO)ccc1=O ZINC000072315888 563168373 /nfs/dbraw/zinc/16/83/73/563168373.db2.gz XJVWGLLFVRSHPK-UHFFFAOYSA-N 0 0 433.487 3.542 1 0 IHAFRN O=C(Nc1ccc(F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O ZINC000073196229 563169910 /nfs/dbraw/zinc/16/99/10/563169910.db2.gz OOFWFQVVSBEFPM-UHFFFAOYSA-N 0 0 425.366 3.820 1 0 IHAFRN O=C(N1CC(O[C@@H](c2ccc3c(c2)OCO3)c2cccnc2Cl)C1)N1CCCCC1 ZINC000073274961 563171548 /nfs/dbraw/zinc/17/15/48/563171548.db2.gz HLHBATTXPJZIRB-FQEVSTJZSA-N 0 0 429.904 3.860 1 0 IHAFRN COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=O)NC2=O)cc1 ZINC000073315081 563172426 /nfs/dbraw/zinc/17/24/26/563172426.db2.gz FXDZVPAMVHDDBC-POHAHGRESA-N 0 0 426.401 3.809 1 0 IHAFRN CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21 ZINC000082158032 563173856 /nfs/dbraw/zinc/17/38/56/563173856.db2.gz ZAVIFQMSACOIGK-UHFFFAOYSA-N 0 0 432.444 3.797 1 0 IHAFRN COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000095569706 563184172 /nfs/dbraw/zinc/18/41/72/563184172.db2.gz AIKZMHUYNNXENU-UHFFFAOYSA-N 0 0 431.871 3.676 3 0 IHAFRN CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095571584 563184505 /nfs/dbraw/zinc/18/45/05/563184505.db2.gz AMYMXOZDTLBQEV-OAQYLSRUSA-N 0 0 428.960 3.995 1 0 IHAFRN COc1cc(C(=O)c2c(OC)cnn([C@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 ZINC000095573574 563185182 /nfs/dbraw/zinc/18/51/82/563185182.db2.gz VQJIBURSEDNDDM-QGZVFWFLSA-N 0 0 444.491 3.595 1 0 IHAFRN CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc3cccnc32)C1 ZINC000095575545 563185699 /nfs/dbraw/zinc/18/56/99/563185699.db2.gz NWTFCLNCCNYNPB-FQEVSTJZSA-N 0 0 439.581 3.790 1 0 IHAFRN CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000095580172 563187153 /nfs/dbraw/zinc/18/71/53/563187153.db2.gz QUVFEIAGJQJKEC-UHFFFAOYSA-N 0 0 447.047 3.945 1 0 IHAFRN COc1ccc(NC(=S)NCC(=O)N2CCC(c3noc4cc(F)ccc43)CC2)cc1 ZINC000095594619 563191134 /nfs/dbraw/zinc/19/11/34/563191134.db2.gz LLRIMTODRAEJAI-UHFFFAOYSA-N 0 0 442.516 3.668 1 0 IHAFRN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1 ZINC000095597658 563191982 /nfs/dbraw/zinc/19/19/82/563191982.db2.gz TUXABCWABVBVOV-NRFANRHFSA-N 0 0 448.475 3.968 1 0 IHAFRN O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1ccc(Cl)cc1 ZINC000095667407 563194400 /nfs/dbraw/zinc/19/44/00/563194400.db2.gz KLVVDZRBRPBMRO-GOTSBHOMSA-N 0 0 433.939 3.590 1 0 IHAFRN COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 ZINC000095796249 563194582 /nfs/dbraw/zinc/19/45/82/563194582.db2.gz JNOYTBHGHFWDJH-XNMGPUDCSA-N 0 0 444.575 3.919 1 0 IHAFRN O=C(Nc1cc(-c2ccccc2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 ZINC000096167382 563195141 /nfs/dbraw/zinc/19/51/41/563195141.db2.gz GPSZQLBOJJYDJA-UHFFFAOYSA-N 0 0 441.495 3.601 1 0 IHAFRN CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O ZINC000096273762 563196974 /nfs/dbraw/zinc/19/69/74/563196974.db2.gz NAUIDAPUPIGNQX-UHFFFAOYSA-N 0 0 428.510 3.982 1 0 IHAFRN COc1ccc([C@@H]2C[C@@H](O)[C@@]3(O)c4c(cc(OC)cc4OC)O[C@@]23c2ccccc2)cc1 ZINC000096902266 563197508 /nfs/dbraw/zinc/19/75/08/563197508.db2.gz FXIVRQSTASAPGO-HCBGRYSISA-N 0 0 434.488 3.736 1 0 IHAFRN COC(=O)N1CCc2c(OC)c(OC)c(OC)c3c2[C@H]1Cc1cc(OC)c(OC)cc1-3 ZINC000014639549 291368316 /nfs/dbraw/zinc/36/83/16/291368316.db2.gz OHIWUCGEMVKNTO-OAHLLOKOSA-N 0 0 429.469 3.618 1 0 biogenic,in-vitro IHAFRN COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@H](O)C2)OC(C)=O)ccc1O ZINC000085629508 291369340 /nfs/dbraw/zinc/36/93/40/291369340.db2.gz WJSGLRDNWBZXQR-ADYITMSISA-N 0 0 436.545 3.918 1 0 biogenic,in-vitro IHAFRN O=C(c1cccc(CN2CCN3c4ccccc4OC[C@H]3C2)c1)N1CCc2ccccc21 ZINC000000600486 132227536 /nfs/dbraw/zinc/22/75/36/132227536.db2.gz DDOCOMAAXSLYLB-HSZRJFAPSA-N 0 0 425.532 3.973 1 0 IHAFRN CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000003959042 132268452 /nfs/dbraw/zinc/26/84/52/132268452.db2.gz CQRCDHRWALTPAG-UHFFFAOYSA-N 0 0 443.551 3.507 3 0 IHAFRN COC(=O)[C@@](CC1=CC[C@H]2C[C@@H]1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000012402081 523820625 /nfs/dbraw/zinc/82/06/25/523820625.db2.gz KRNSZNGJVDXPDI-URLQWDBASA-N 0 0 431.476 3.822 2 0 IHAFRN O=C(NCC[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)OCc1ccccc1 ZINC000001859775 562925026 /nfs/dbraw/zinc/92/50/26/562925026.db2.gz NARQDPVFRIMABC-HNNXBMFYSA-N 0 0 428.432 3.756 1 0 IHAFRN Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1 ZINC000004034351 562940843 /nfs/dbraw/zinc/94/08/43/562940843.db2.gz ASDHFEIMNBBHQM-UHFFFAOYSA-N 0 0 433.552 3.663 3 0 IHAFRN COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 ZINC000004238812 562942904 /nfs/dbraw/zinc/94/29/04/562942904.db2.gz SNRWAIHELCSSPZ-LJQANCHMSA-N 0 0 448.454 3.973 1 0 IHAFRN COc1ccc([C@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC ZINC000006001871 562945626 /nfs/dbraw/zinc/94/56/26/562945626.db2.gz WNZZXGIUKOASEY-HXUWFJFHSA-N 0 0 426.421 3.520 1 0 IHAFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)Nc4nn(S(C)(=O)=O)cc4C[C@@H]32)C1 ZINC000006004519 562945649 /nfs/dbraw/zinc/94/56/49/562945649.db2.gz UAZACUOPCXWOCL-QPJCPEQFSA-N 0 0 447.601 3.512 1 0 IHAFRN Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000006551353 562947263 /nfs/dbraw/zinc/94/72/63/562947263.db2.gz SMZZGBHEOZRTPA-ZDUSSCGKSA-N 0 0 440.616 3.531 3 0 IHAFRN Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC1CCC(C)CC1)c1cc(C)cc(C)c1 ZINC000006577663 562947804 /nfs/dbraw/zinc/94/78/04/562947804.db2.gz JRGMVJJJCODYNT-UHFFFAOYSA-N 0 0 433.574 3.798 3 0 IHAFRN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCc1ccccc1F)nc2C ZINC000008593553 562952759 /nfs/dbraw/zinc/95/27/59/562952759.db2.gz HCLAKSXJYOTJKD-UHFFFAOYSA-N 0 0 447.514 3.743 3 0 IHAFRN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)c1cccc(Cl)c1)n2C ZINC000008608089 562957439 /nfs/dbraw/zinc/95/74/39/562957439.db2.gz GEWKJNFUDNICEW-UHFFFAOYSA-N 0 0 448.976 3.529 1 0 IHAFRN COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1cccs1 ZINC000008682083 562961717 /nfs/dbraw/zinc/96/17/17/562961717.db2.gz KYPGKKUGSVTKQL-IBGZPJMESA-N 0 0 446.525 3.530 3 0 IHAFRN COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3OC)cc2c1 ZINC000008772695 562964010 /nfs/dbraw/zinc/96/40/10/562964010.db2.gz GVJKUALUBUTVOO-IBGZPJMESA-N 0 0 437.496 3.758 3 0 IHAFRN CCCN1CCN(C(=O)c2ccc(C[S@@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000009115571 562967191 /nfs/dbraw/zinc/96/71/91/562967191.db2.gz OPYQRMVITKASKJ-SANMLTNESA-N 0 0 439.375 3.518 3 0 IHAFRN COc1cccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4ccccc4C)o3)CC2)c1 ZINC000009117871 562967323 /nfs/dbraw/zinc/96/73/23/562967323.db2.gz WUMTZNSOJRLXMN-HKBQPEDESA-N 0 0 438.549 3.867 3 0 IHAFRN O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3[C@H](O)Cc3cccnc32)CC1 ZINC000011524309 562978790 /nfs/dbraw/zinc/97/87/90/562978790.db2.gz GMPSIMULRVRQRB-JOCHJYFZSA-N 0 0 447.922 3.696 1 0 IHAFRN O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3[C@@H](O)Cc3cccnc32)CC1 ZINC000011524310 562978803 /nfs/dbraw/zinc/97/88/03/562978803.db2.gz GMPSIMULRVRQRB-QFIPXVFZSA-N 0 0 447.922 3.696 1 0 IHAFRN COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCC4)c(C)c32)cc1OC ZINC000012030921 562980509 /nfs/dbraw/zinc/98/05/09/562980509.db2.gz WZTIBGRWGIIMLO-UHFFFAOYSA-N 0 0 426.542 3.908 1 0 IHAFRN O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2I)CC1 ZINC000013470612 562987796 /nfs/dbraw/zinc/98/77/96/562987796.db2.gz PXDZOPOIDRWDLS-UHFFFAOYSA-N 0 0 434.321 3.615 1 0 IHAFRN COc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1 ZINC000013478451 562989158 /nfs/dbraw/zinc/98/91/58/562989158.db2.gz GNOMNPHKJGZYLN-IBGZPJMESA-N 0 0 435.517 3.755 1 0 IHAFRN NC(=[NH2+])Nc1cccc(C(=O)Nc2cccc(S[C@H](CC(=O)[O-])c3cccnc3)c2)c1 ZINC000013589305 562996276 /nfs/dbraw/zinc/99/62/76/562996276.db2.gz MCZPQFLXNKWNJM-LJQANCHMSA-N 0 0 435.509 3.947 1 0 IHAFRN CC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 ZINC000013596372 562996644 /nfs/dbraw/zinc/99/66/44/562996644.db2.gz NSXPRKKOEZIHIF-SFHVURJKSA-N 0 0 427.570 3.679 3 0 IHAFRN COc1c2c(c(C)c3c1C[C@@H]1[C@@]4(C)CCC(=O)OC(C)(C)[C@]4(O)CC[C@]1(C)O3)COC2=O ZINC000013660161 562999535 /nfs/dbraw/zinc/99/95/35/562999535.db2.gz GEOMINBWFXSCOW-OCFMFRIESA-N 0 0 444.524 3.631 3 0 IHAFRN COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1 ZINC000013681579 563000978 /nfs/dbraw/zinc/00/09/78/563000978.db2.gz VXWUBIQOYBQHGZ-UHFFFAOYSA-N 0 0 436.430 3.604 1 0 IHAFRN COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000013762144 563005380 /nfs/dbraw/zinc/00/53/80/563005380.db2.gz MTVAVVIWMMYFTG-UHFFFAOYSA-N 0 0 431.823 3.868 1 0 IHAFRN O=C([O-])[C@H](CNC(=O)CCCCc1ccc2c([nH+]1)NCCC2)c1cnc2ccccc2c1 ZINC000013860629 563012566 /nfs/dbraw/zinc/01/25/66/563012566.db2.gz FIEWTBHPTPMJPY-OAQYLSRUSA-N 0 0 432.524 3.685 1 0 IHAFRN O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000013864289 563013559 /nfs/dbraw/zinc/01/35/59/563013559.db2.gz HLZHNRNWOPIWCL-UHFFFAOYSA-N 0 0 429.860 3.685 1 0 IHAFRN Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(Cl)ccc32)c1 ZINC000014971481 563016658 /nfs/dbraw/zinc/01/66/58/563016658.db2.gz XGEOFLZCNAEENF-NRFANRHFSA-N 0 0 427.976 3.972 1 0 IHAFRN O=S(=O)(c1cccs1)N1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1 ZINC000015161944 563017716 /nfs/dbraw/zinc/01/77/16/563017716.db2.gz PWEANQDCWYXVGC-UHFFFAOYSA-N 0 0 442.591 3.931 1 0 IHAFRN COc1ccccc1CNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21 ZINC000015936529 563018884 /nfs/dbraw/zinc/01/88/84/563018884.db2.gz HWMYFZTZSVILRB-UHFFFAOYSA-N 0 0 447.491 3.834 3 0 IHAFRN CCOc1ccccc1OCCCC(=O)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000016046681 563020667 /nfs/dbraw/zinc/02/06/67/563020667.db2.gz PEIFMOGFEKITRI-UHFFFAOYSA-N 0 0 441.528 3.690 3 0 IHAFRN COc1cc(C)ccc1CN1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927148 563026072 /nfs/dbraw/zinc/02/60/72/563026072.db2.gz PPLIBGVHLPPEBD-QHCPKHFHSA-N 0 0 433.596 3.804 1 0 IHAFRN COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181772 563027096 /nfs/dbraw/zinc/02/70/96/563027096.db2.gz DQIPAQIQIVTNGC-MBSDFSHPSA-N 0 0 436.581 3.834 3 0 IHAFRN CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4)c3c2F)C1 ZINC000025963103 563027618 /nfs/dbraw/zinc/02/76/18/563027618.db2.gz FXQNQEKWVGWJLT-CYBMUJFWSA-N 0 0 445.441 3.542 1 0 IHAFRN CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1nccc2ccccc21 ZINC000026264189 563030254 /nfs/dbraw/zinc/03/02/54/563030254.db2.gz FUYWVLJIKTYOLC-NHTMILBNSA-N 0 0 447.579 3.735 1 0 IHAFRN O=C1CCc2ccc(cc2)Oc2cccc(c2)CCNC(=O)[C@H](Cc2ccc(O)cc2)N1 ZINC000026506912 563033004 /nfs/dbraw/zinc/03/30/04/563033004.db2.gz FGRVNETVULBFHX-DEOSSOPVSA-N 0 0 430.504 3.517 1 0 IHAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 ZINC000026662870 563034957 /nfs/dbraw/zinc/03/49/57/563034957.db2.gz ZHNARSLPOFLZHQ-QGZVFWFLSA-N 0 0 445.324 3.508 1 0 IHAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 ZINC000026662875 563034983 /nfs/dbraw/zinc/03/49/83/563034983.db2.gz ZHNARSLPOFLZHQ-KRWDZBQOSA-N 0 0 445.324 3.508 1 0 IHAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C ZINC000026663915 563035055 /nfs/dbraw/zinc/03/50/55/563035055.db2.gz ZBFUVTJIIUOCNT-KRWDZBQOSA-N 0 0 429.325 3.807 1 0 IHAFRN O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667588 563035170 /nfs/dbraw/zinc/03/51/70/563035170.db2.gz SUHGCSTVQXPTOC-GGAORHGYSA-N 0 0 442.966 3.699 1 0 IHAFRN C[C@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@H]12 ZINC000027517708 563042521 /nfs/dbraw/zinc/04/25/21/563042521.db2.gz JMQRGAHHLIUVHX-UBFDNYMDSA-N 0 0 439.533 3.604 1 0 IHAFRN O=C(NC[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1 ZINC000027520738 563042668 /nfs/dbraw/zinc/04/26/68/563042668.db2.gz SBGDHLCIQZJORP-JOCHJYFZSA-N 0 0 426.451 3.895 1 0 IHAFRN C[NH2+]C[C@]1(C)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000027524728 563043075 /nfs/dbraw/zinc/04/30/75/563043075.db2.gz LGEBSQDIPFVMGE-FQEVSTJZSA-N 0 0 441.425 3.628 1 0 IHAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1cc(OC)ccc1OC ZINC000027558039 563043914 /nfs/dbraw/zinc/04/39/14/563043914.db2.gz AAAKBEWYWAMEEW-LJQANCHMSA-N 0 0 433.545 3.566 1 0 IHAFRN 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CS(=O)(=O)c1ccc(-c2nc([S@](=O)Cc3ccccc3)cc(C(F)(F)F)n2)cc1 ZINC000029132829 563075836 /nfs/dbraw/zinc/07/58/36/563075836.db2.gz PTZIKSYGOJOODQ-NDEPHWFRSA-N 0 0 440.468 3.874 1 0 IHAFRN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000029399509 563079282 /nfs/dbraw/zinc/07/92/82/563079282.db2.gz WUWJOQQEDQKJQL-LJQANCHMSA-N 0 0 433.508 3.587 1 0 IHAFRN CC(C)(C)OC(=O)CN1c2ccccc2CCC[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000029406929 563079635 /nfs/dbraw/zinc/07/96/35/563079635.db2.gz WAEWDKLOGBNWCF-FQEVSTJZSA-N 0 0 447.535 3.978 1 0 IHAFRN C[NH+](C)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000035879472 563090287 /nfs/dbraw/zinc/09/02/87/563090287.db2.gz CTZLIARLNXSXGL-FNORWQNLSA-N 0 0 432.517 3.778 1 0 IHAFRN CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1 ZINC000035902293 563090348 /nfs/dbraw/zinc/09/03/48/563090348.db2.gz KKVWTQYWUKZMBL-UHFFFAOYSA-N 0 0 442.459 3.695 1 0 IHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccc(F)cc2F)c1-c1ccccc1F ZINC000036088301 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C=CC(=O)Nc1cc2c(cc1OCCNC(C)=O)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000043153188 563119140 /nfs/dbraw/zinc/11/91/40/563119140.db2.gz CFOUMODXZDZQSQ-UHFFFAOYSA-N 0 0 443.866 3.805 1 0 IHAFRN Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12 ZINC000045284956 563128090 /nfs/dbraw/zinc/12/80/90/563128090.db2.gz CPJGIRFFPLPFGW-ZDUSSCGKSA-N 0 0 429.322 3.771 1 0 IHAFRN CCOC(=O)c1c2n(c(-c3ccccc3)nc1=Nc1ccc(Br)cc1)CCN2 ZINC000045285929 563128316 /nfs/dbraw/zinc/12/83/16/563128316.db2.gz GXBAUGOPLDEGFK-UHFFFAOYSA-N 0 0 439.313 3.810 1 0 IHAFRN O=C(Nc1ccccc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 ZINC000045289990 563128712 /nfs/dbraw/zinc/12/87/12/563128712.db2.gz RPLGLPFQGFBRBL-IBGZPJMESA-N 0 0 428.500 3.681 1 0 IHAFRN CNC(=O)Nc1ccc(-c2nc3c(cnn3CC(F)(F)F)c(C3=CCOCC3)n2)cc1 ZINC000045335958 563131397 /nfs/dbraw/zinc/13/13/97/563131397.db2.gz WARHZMCNVITGFR-UHFFFAOYSA-N 0 0 432.406 3.611 1 0 IHAFRN O=C1c2ccc(Cl)cc2N(CN2CCN(c3ccnc4cc(Cl)ccc43)CC2)C1=O ZINC000045357629 563132801 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C[C@H](CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000062212967 563152062 /nfs/dbraw/zinc/15/20/62/563152062.db2.gz HWXMRCZFHJLHLW-HXUWFJFHSA-N 0 0 439.600 3.558 1 0 IHAFRN Cc1c(N2C(=O)C(Cl)=C(Nc3cc(C)cc(C)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000064453602 563153499 /nfs/dbraw/zinc/15/34/99/563153499.db2.gz DIXLXWYPQBANIT-UHFFFAOYSA-N 0 0 436.899 3.537 1 0 IHAFRN CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C(C)(C)C)cc(N3CCOCC3)nn12 ZINC000064548478 563155416 /nfs/dbraw/zinc/15/54/16/563155416.db2.gz GQJBSOLBRCGQEI-UHFFFAOYSA-N 0 0 445.560 3.774 1 0 IHAFRN COc1ccc(CN2CCCn3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc32)cc1 ZINC000066104084 563158658 /nfs/dbraw/zinc/15/86/58/563158658.db2.gz LMFRRXSPCPRHFM-UHFFFAOYSA-N 0 0 430.512 3.867 1 0 IHAFRN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1coc2c3ccoc3ccc2c1=O ZINC000071341791 563162662 /nfs/dbraw/zinc/16/26/62/563162662.db2.gz NJYNVLKKTOBTGF-HXUWFJFHSA-N 0 0 430.416 3.868 1 0 IHAFRN COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4[nH]3)CC2)nc1 ZINC000072176277 563165578 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Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)c(Cl)c1 ZINC000008590283 562951529 /nfs/dbraw/zinc/95/15/29/562951529.db2.gz GBUDOBQWFKWGRL-FQEVSTJZSA-N 0 0 425.916 3.624 1 0 IHAFRN Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc21 ZINC000008591438 562951999 /nfs/dbraw/zinc/95/19/99/562951999.db2.gz MZUTVURVSVMBCX-UHFFFAOYSA-N 0 0 440.344 3.565 1 0 IHAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCc1ccc(Cl)cc1 ZINC000008604574 562956348 /nfs/dbraw/zinc/95/63/48/562956348.db2.gz GCFYZDURJYPKHE-LLVKDONJSA-N 0 0 426.826 3.593 1 0 IHAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCc1ccccc1Cl ZINC000008604558 562956378 /nfs/dbraw/zinc/95/63/78/562956378.db2.gz WMVJIXBCSIPUCJ-NSHDSACASA-N 0 0 426.826 3.593 1 0 IHAFRN Cc1ccc(C)c(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[nH]3)CC2)c1 ZINC000008611553 562958693 /nfs/dbraw/zinc/95/86/93/562958693.db2.gz FYBLNYXQSBRFAG-UHFFFAOYSA-N 0 0 442.523 3.612 1 0 IHAFRN Cc1nc(NCc2cnn(C)c2C)sc1-c1ccn(C[C@H]2COc3ccccc3O2)n1 ZINC000012129866 562980879 /nfs/dbraw/zinc/98/08/79/562980879.db2.gz ZDDUEGFALRTHOW-KRWDZBQOSA-N 0 0 436.541 3.809 1 0 IHAFRN COc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1OC ZINC000012130529 562980888 /nfs/dbraw/zinc/98/08/88/562980888.db2.gz BKBOVJWVQNQOPY-UHFFFAOYSA-N 0 0 449.536 3.689 1 0 IHAFRN COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 ZINC000012479714 562982452 /nfs/dbraw/zinc/98/24/52/562982452.db2.gz HPSKZAGTUMPCAL-QFBILLFUSA-N 0 0 428.529 3.909 3 0 IHAFRN COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3CO)n2)ccc1-c1cnco1 ZINC000013445167 562986871 /nfs/dbraw/zinc/98/68/71/562986871.db2.gz ZHXRMERHYGVZEB-SFHVURJKSA-N 0 0 444.495 3.907 1 0 IHAFRN COc1cnc(C[S@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c(C)c1OC ZINC000013452055 562987425 /nfs/dbraw/zinc/98/74/25/562987425.db2.gz XARXMWDEYLBKMF-SSEXGKCCSA-N 0 0 447.410 3.828 1 0 IHAFRN CCCCCOC[C@@H](CO[P@](=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC ZINC000013454796 562987638 /nfs/dbraw/zinc/98/76/38/562987638.db2.gz ONGNOZMUHZDIPD-IBGZPJMESA-O 0 0 430.483 3.802 1 0 IHAFRN O=C(CSc1nccc(=O)[nH]1)N1N=C2C(=Cc3ccco3)CCC[C@H]2[C@@H]1c1ccco1 ZINC000013637442 562998249 /nfs/dbraw/zinc/99/82/49/562998249.db2.gz ZWUWBGUOTKETDL-MSXZJTTLSA-N 0 0 436.493 3.871 3 0 IHAFRN CCNc1cccnc1N1CCN(C(=O)[C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 ZINC000013651279 562999200 /nfs/dbraw/zinc/99/92/00/562999200.db2.gz XFRCTEOFUJKTHL-RUZDIDTESA-N 0 0 438.572 3.577 1 0 IHAFRN COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000013661406 562999691 /nfs/dbraw/zinc/99/96/91/562999691.db2.gz ISXDTMVXKAPUDE-YJBOKZPZSA-N 0 0 427.497 3.919 3 0 IHAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1 ZINC000013761497 563005175 /nfs/dbraw/zinc/00/51/75/563005175.db2.gz YJGADOCQUFXVMH-AREMUKBSSA-N 0 0 446.455 3.831 1 0 IHAFRN O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2cn1 ZINC000013835636 563012132 /nfs/dbraw/zinc/01/21/32/563012132.db2.gz MHRHYMTVTFSTHJ-VWLOTQADSA-N 0 0 432.483 3.731 1 0 IHAFRN C[NH+](C)C[C@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964976 563016334 /nfs/dbraw/zinc/01/63/34/563016334.db2.gz RQPHHSMTRPXWJL-CRAIPNDOSA-N 0 0 446.544 3.869 1 0 IHAFRN C[NH+](C)C[C@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964969 563016339 /nfs/dbraw/zinc/01/63/39/563016339.db2.gz RQPHHSMTRPXWJL-QAPCUYQASA-N 0 0 446.544 3.869 1 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C ZINC000015935648 563018744 /nfs/dbraw/zinc/01/87/44/563018744.db2.gz ICGVJRLCACXWST-ZQDYSYBYSA-N 0 0 440.883 3.810 3 0 IHAFRN CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020141764 563023739 /nfs/dbraw/zinc/02/37/39/563023739.db2.gz IKJTZKNHFLIDBB-KRWDZBQOSA-N 0 0 425.587 3.666 3 0 aggregator IHAFRN O=C(CCCN1CCN(CC[C@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022925163 563025864 /nfs/dbraw/zinc/02/58/64/563025864.db2.gz FFJCVBWFDDSTLZ-IBGZPJMESA-N 0 0 426.507 3.991 1 0 IHAFRN O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940752 563026875 /nfs/dbraw/zinc/02/68/75/563026875.db2.gz SUHGCSTVQXPTOC-JTHBVZDNSA-N 0 0 442.966 3.699 1 0 IHAFRN CCOc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1 ZINC000022941507 563026946 /nfs/dbraw/zinc/02/69/46/563026946.db2.gz QSFIOZUTOJIBTH-GOSISDBHSA-N 0 0 427.976 3.834 1 0 IHAFRN CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc1 ZINC000026003083 563028269 /nfs/dbraw/zinc/02/82/69/563028269.db2.gz OIOPWVBGXLODGI-UHFFFAOYSA-N 0 0 430.453 3.900 1 0 IHAFRN CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1 ZINC000026282152 563030745 /nfs/dbraw/zinc/03/07/45/563030745.db2.gz XOBNZLUQETXFLS-VJTSUQJLSA-N 0 0 447.579 3.735 1 0 IHAFRN Fc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376457 563031098 /nfs/dbraw/zinc/03/10/98/563031098.db2.gz HLRUIZCWWSCWOZ-FYYLOGMGSA-N 0 0 442.579 3.761 1 0 IHAFRN O=C(Nc1cccc(C(=O)c2ccccc2)c1)[C@H]1CC(=O)N2[C@H]1CS[C@@H]2c1cccnc1 ZINC000026654244 563034826 /nfs/dbraw/zinc/03/48/26/563034826.db2.gz LQQDSMJCYIHUKL-STWLZBDKSA-N 0 0 443.528 3.914 1 0 IHAFRN O=C(Nc1cccc(C(=O)c2ccccc2)c1)[C@@H]1CC(=O)N2[C@H]1CS[C@@H]2c1cccnc1 ZINC000026662940 563035048 /nfs/dbraw/zinc/03/50/48/563035048.db2.gz LQQDSMJCYIHUKL-TYBLODHISA-N 0 0 443.528 3.914 1 0 IHAFRN COC(=O)c1cc(NC(=O)c2cnc3c(n2)C(C)(C)CCC3(C)C)cc(C(=O)OC)c1 ZINC000026826705 563037188 /nfs/dbraw/zinc/03/71/88/563037188.db2.gz LDURQVLXZRODNX-UHFFFAOYSA-N 0 0 425.485 3.651 1 0 IHAFRN CC1(C)OC(=O)C(Oc2ncc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000026938122 563037902 /nfs/dbraw/zinc/03/79/02/563037902.db2.gz DESBNISDYNFRCI-UHFFFAOYSA-N 0 0 428.293 3.917 1 0 IHAFRN O=C(Cc1ccccn1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027411953 563041862 /nfs/dbraw/zinc/04/18/62/563041862.db2.gz KKXWFFNNTODCTJ-RUZDIDTESA-N 0 0 432.955 3.705 1 0 IHAFRN O=C(OCCCc1cccnc1)[C@H]1CCCN1C(=S)NC1C2CC3CC(C2)CC1C3 ZINC000027559244 563044033 /nfs/dbraw/zinc/04/40/33/563044033.db2.gz MKZMRCHVXDSLET-ROCCCLLUSA-N 0 0 427.614 3.721 1 0 IHAFRN C=C1N=C(Cn2ccnc2)C(C(=O)OC)[C@@H](c2ccccc2OC(F)F)C1C(=O)OCC ZINC000027724535 563046035 /nfs/dbraw/zinc/04/60/35/563046035.db2.gz LNKDIPPYCQFNAZ-KOXKPCSVSA-N 0 0 447.438 3.976 1 0 IHAFRN NS(=O)(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1 ZINC000028472350 563055573 /nfs/dbraw/zinc/05/55/73/563055573.db2.gz GCNXTWSMEIQHBC-UHFFFAOYSA-N 0 0 435.465 3.847 1 0 IHAFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(Cl)n(Cc3ccc(O)cc3)c2C1=O ZINC000028523674 563056278 /nfs/dbraw/zinc/05/62/78/563056278.db2.gz SPBAQLOGLGHONM-QGZVFWFLSA-N 0 0 435.915 3.553 1 0 IHAFRN COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N(C)c3ccccc3)C1)N2 ZINC000028529676 563057382 /nfs/dbraw/zinc/05/73/82/563057382.db2.gz RUTHZQZGQDICRB-XMMPIXPASA-N 0 0 447.495 3.506 1 0 IHAFRN Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1 ZINC000028570774 563059101 /nfs/dbraw/zinc/05/91/01/563059101.db2.gz TYTFAOQPMRDEDD-UHFFFAOYSA-N 0 0 425.924 3.756 1 0 IHAFRN OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F ZINC000028644668 563060584 /nfs/dbraw/zinc/06/05/84/563060584.db2.gz YEARHOIPXUSEOF-UHFFFAOYSA-N 0 0 428.418 3.750 1 0 IHAFRN CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1ccccc1Cl ZINC000028702163 563061508 /nfs/dbraw/zinc/06/15/08/563061508.db2.gz STLRGTPFKFDQNR-IBGZPJMESA-N 0 0 442.903 3.769 1 0 IHAFRN CC(=O)NCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C ZINC000029038328 563071694 /nfs/dbraw/zinc/07/16/94/563071694.db2.gz YLQWQDKNMRXXIZ-UHFFFAOYSA-N 0 0 427.555 3.607 1 0 IHAFRN CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051640 563073096 /nfs/dbraw/zinc/07/30/96/563073096.db2.gz BWKIOYBQMPZRBR-UHFFFAOYSA-N 0 0 425.496 3.894 1 0 IHAFRN C[C@H]1C[N@H+](CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126510 563074683 /nfs/dbraw/zinc/07/46/83/563074683.db2.gz GCCTWQYTTRNIIF-FPDDQMOCSA-N 0 0 438.568 3.536 1 0 IHAFRN CCN(CC)c1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1Cl ZINC000029211151 563076641 /nfs/dbraw/zinc/07/66/41/563076641.db2.gz HGYKDYRWKCTKGW-IBGZPJMESA-N 0 0 445.991 3.826 1 0 IHAFRN O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CCCC1)[C@H]1CCCC[C@@H]1O ZINC000029308492 563077506 /nfs/dbraw/zinc/07/75/06/563077506.db2.gz POSXBRBBXRVDLY-VXKWHMMOSA-N 0 0 427.545 3.555 1 0 IHAFRN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@@H](O)CI)[C@@H]1CCC2=O ZINC000029466978 563080430 /nfs/dbraw/zinc/08/04/30/563080430.db2.gz FLPJFBVKUMSCOB-FCZHJMSUSA-N 0 0 442.337 3.863 1 0 IHAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2c(=O)n(CCC)c1=S ZINC000029553078 563081984 /nfs/dbraw/zinc/08/19/84/563081984.db2.gz OXXVFXUYIZNIPH-UHFFFAOYSA-N 0 0 430.530 3.684 1 0 IHAFRN C[C@H](CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000034208294 563085864 /nfs/dbraw/zinc/08/58/64/563085864.db2.gz DHUKEKJJKQRFSO-AWEZNQCLSA-N 0 0 446.550 3.762 1 0 IHAFRN COc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 ZINC000034242534 563085950 /nfs/dbraw/zinc/08/59/50/563085950.db2.gz PEVXSKYYNPSLLM-DEOSSOPVSA-N 0 0 447.514 3.669 1 0 IHAFRN COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC(C)C ZINC000034630725 563086484 /nfs/dbraw/zinc/08/64/84/563086484.db2.gz WTQARMXDFIUYMM-RUZDIDTESA-N 0 0 430.508 3.784 1 0 IHAFRN Cc1ccccc1-c1cc(C(=O)NCc2ccco2)n(C[C@@H]2CC(c3cccnc3)=NO2)n1 ZINC000036387838 563094707 /nfs/dbraw/zinc/09/47/07/563094707.db2.gz LLDLRINVFJPWBW-FQEVSTJZSA-N 0 0 441.491 3.970 3 0 IHAFRN C[C@H](CCC[C@H](C)CO)[C@H]1CC(=O)C2=C3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036426357 563095231 /nfs/dbraw/zinc/09/52/31/563095231.db2.gz JOAPSFJTOPVEGH-MHEGHELOSA-N 0 0 448.644 3.626 1 0 IHAFRN CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc32)n1 ZINC000038253868 563097279 /nfs/dbraw/zinc/09/72/79/563097279.db2.gz CKHWLHPHVXMPHI-UHFFFAOYSA-N 0 0 427.461 3.925 1 0 IHAFRN Cc1cccc(N(C)c2cc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)ncn2)c1 ZINC000039267382 563099104 /nfs/dbraw/zinc/09/91/04/563099104.db2.gz GGPYHRJNNVYCDR-UHFFFAOYSA-N 0 0 440.551 3.926 1 0 IHAFRN COc1cc(-c2nc3c(cccc3C(N)=O)[nH]2)ccc1OCC1=CC(C)(C)N(O)C1(C)C ZINC000040393477 563100183 /nfs/dbraw/zinc/10/01/83/563100183.db2.gz KMDHEURVVIXQBU-UHFFFAOYSA-N 0 0 436.512 3.905 1 0 IHAFRN CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc32)n1 ZINC000040395359 563100694 /nfs/dbraw/zinc/10/06/94/563100694.db2.gz CTGYAMJYVHWJJD-UHFFFAOYSA-N 0 0 449.467 3.888 1 0 IHAFRN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 ZINC000040423990 563102861 /nfs/dbraw/zinc/10/28/61/563102861.db2.gz FPFNMMWHYYWULG-CQSZACIVSA-N 0 0 427.353 3.630 1 0 IHAFRN O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O ZINC000040424297 563102994 /nfs/dbraw/zinc/10/29/94/563102994.db2.gz NURSILDGFIXGBS-JOCHJYFZSA-N 0 0 434.540 3.548 1 0 IHAFRN CC(C)=CCS[C@H]1CC(=O)n2c(nc3c2C(=O)N(C)CN3C)N1Cc1ccccc1 ZINC000040466432 563103966 /nfs/dbraw/zinc/10/39/66/563103966.db2.gz QCTSLYOEMVXNKM-SFHVURJKSA-N 0 0 425.558 3.765 1 0 IHAFRN O=S(=O)(NCCCCO)c1ccc(-c2ccc(F)cc2F)c(OC(F)(F)F)c1 ZINC000040576210 563105290 /nfs/dbraw/zinc/10/52/90/563105290.db2.gz NERPMIWWEILHMY-UHFFFAOYSA-N 0 0 425.375 3.581 1 0 IHAFRN Nc1nc(CCc2ccccc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000040846564 563107521 /nfs/dbraw/zinc/10/75/21/563107521.db2.gz HBLBHWCBCDNYRW-UHFFFAOYSA-N 0 0 430.508 3.593 1 0 IHAFRN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000040862231 563108293 /nfs/dbraw/zinc/10/82/93/563108293.db2.gz DHCXGXAMIJPTKP-AWEZNQCLSA-N 0 0 444.479 3.644 1 0 IHAFRN C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@](C)([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1 ZINC000040897399 563110587 /nfs/dbraw/zinc/11/05/87/563110587.db2.gz VTHDVXIFEQQBDD-SGANQWHYSA-N 0 0 442.523 3.792 1 0 IHAFRN CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2 ZINC000040934210 563112390 /nfs/dbraw/zinc/11/23/90/563112390.db2.gz YOFHEOGLZMYUJI-UHFFFAOYSA-N 0 0 431.524 3.769 1 0 IHAFRN O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br ZINC000043078267 563118364 /nfs/dbraw/zinc/11/83/64/563118364.db2.gz VVRPKFMCZNMWRF-UHFFFAOYSA-N 0 0 429.314 3.959 1 0 IHAFRN CS(=O)(=O)c1cccc(-c2ccc3oc(C(N)=O)c(NC(=O)c4cccs4)c3c2)c1 ZINC000045202105 563124942 /nfs/dbraw/zinc/12/49/42/563124942.db2.gz WBXYNBVDRHQUGB-UHFFFAOYSA-N 0 0 440.502 3.916 1 0 IHAFRN CCCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC ZINC000045245223 563126410 /nfs/dbraw/zinc/12/64/10/563126410.db2.gz YYSJAHZDJKNFJF-VWLOTQADSA-N 0 0 430.508 3.786 1 0 IHAFRN O=C(C(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 ZINC000045245335 563126477 /nfs/dbraw/zinc/12/64/77/563126477.db2.gz AJPCYKVVPUMWHT-UHFFFAOYSA-N 0 0 430.291 3.642 1 0 IHAFRN O=C(N[C@@H](CO)Cc1ccccc1)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1 ZINC000045254008 563126923 /nfs/dbraw/zinc/12/69/23/563126923.db2.gz YIXGYTVGAPWXES-RPWUZVMVSA-N 0 0 438.568 3.720 1 0 IHAFRN O=C(CN1CCCCC1)Nc1ccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)cc1 ZINC000045322837 563130566 /nfs/dbraw/zinc/13/05/66/563130566.db2.gz MIKPGJHYRRBNLX-JOCHJYFZSA-N 0 0 446.555 3.790 1 0 IHAFRN Clc1ccc2cc(NCCCCNc3nc(Cl)nc(N4CCOCC4)n3)cnc2c1 ZINC000045347991 563131980 /nfs/dbraw/zinc/13/19/80/563131980.db2.gz HCMMCTSPTHVMGQ-UHFFFAOYSA-N 0 0 448.358 3.867 1 0 IHAFRN CCn1c2ccccc2c2cc(C(=O)NCCO)nc(-c3cc(OC)c(OC)c(OC)c3)c21 ZINC000045498313 563134610 /nfs/dbraw/zinc/13/46/10/563134610.db2.gz HCVIXYZVNXNBBN-UHFFFAOYSA-N 0 0 449.507 3.624 1 0 IHAFRN C[C@@H](CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000058506488 563143794 /nfs/dbraw/zinc/14/37/94/563143794.db2.gz HWXMRCZFHJLHLW-FQEVSTJZSA-N 0 0 439.600 3.558 1 0 IHAFRN CN(C)c1ccc(CC(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 ZINC000061895930 563147275 /nfs/dbraw/zinc/14/72/75/563147275.db2.gz CZXWVAQAKBRUSG-IBGZPJMESA-N 0 0 432.524 3.942 3 0 IHAFRN O=C(NCc1ccccc1)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061905840 563148499 /nfs/dbraw/zinc/14/84/99/563148499.db2.gz XHHWMEDBHOXESJ-FQEVSTJZSA-N 0 0 431.492 3.559 3 0 IHAFRN CC(=O)Nc1ccc(CN2C(=O)[C@H](Cc3ccccc3)ON=C2c2ncccc2C)cc1 ZINC000061908025 563148876 /nfs/dbraw/zinc/14/88/76/563148876.db2.gz IXGNPOKUGLRJLV-QFIPXVFZSA-N 0 0 428.492 3.680 3 0 IHAFRN CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Br)cc1F ZINC000061922172 563149383 /nfs/dbraw/zinc/14/93/83/563149383.db2.gz CPZZJMUCPSDOLB-UHFFFAOYSA-N 0 0 431.265 3.836 3 0 IHAFRN COc1ccc(NC(=O)[C@@H]2Cc3c(nccc3-c3cccc(NC(C)=O)c3)O2)cc1OC ZINC000061927137 563150117 /nfs/dbraw/zinc/15/01/17/563150117.db2.gz SOTHFNUQZFMXDA-QFIPXVFZSA-N 0 0 433.464 3.666 3 0 IHAFRN O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 ZINC000061927702 563150213 /nfs/dbraw/zinc/15/02/13/563150213.db2.gz PJCZVNMXOLFQPI-NRFANRHFSA-N 0 0 439.537 3.662 3 0 IHAFRN c1ccc2c(c1)CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2 ZINC000064436453 563152950 /nfs/dbraw/zinc/15/29/50/563152950.db2.gz QKYBNRACKLQSIG-UHFFFAOYSA-N 0 0 440.507 3.877 1 0 IHAFRN Cc1ncccc1N1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)N(C)C1=O ZINC000064527202 563154519 /nfs/dbraw/zinc/15/45/19/563154519.db2.gz XBNBWKDHPVEZON-HNNXBMFYSA-N 0 0 426.826 3.619 1 0 IHAFRN COc1cc(C(=O)c2ccc(-c3csc(C)n3)cc2-n2cncn2)cc(OC)c1OC ZINC000064564660 563156350 /nfs/dbraw/zinc/15/63/50/563156350.db2.gz FWCXJHAQEPXJIG-UHFFFAOYSA-N 0 0 436.493 3.956 1 0 IHAFRN NC(=O)C[S@@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000066076740 563157619 /nfs/dbraw/zinc/15/76/19/563157619.db2.gz SPLGURPNEXDJQD-NRFANRHFSA-N 0 0 431.149 3.535 1 0 IHAFRN O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 ZINC000072119941 563163828 /nfs/dbraw/zinc/16/38/28/563163828.db2.gz CEYJTISFKDEKIP-MOPGFXCFSA-N 0 0 439.320 3.681 1 0 IHAFRN COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)C[C@H]2Cc2ccccc2)cc1 ZINC000072141309 563164653 /nfs/dbraw/zinc/16/46/53/563164653.db2.gz DAKRAFWJADDXEG-QPPBQGQZSA-N 0 0 429.520 3.936 1 0 IHAFRN O=C([O-])C1C[NH+](Cc2ccc(-c3nc4ccc(C(=O)N5CCCC5)cc4s3)c(F)c2)C1 ZINC000073161213 563169506 /nfs/dbraw/zinc/16/95/06/563169506.db2.gz WCVVWIDYYFKAJS-UHFFFAOYSA-N 0 0 439.512 3.855 1 0 IHAFRN CSCC[C@H](c1nnnn1C1CCCC1)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000073333782 563172511 /nfs/dbraw/zinc/17/25/11/563172511.db2.gz YTAAPLITHGMSQF-HXUWFJFHSA-N 0 0 441.605 3.563 3 0 IHAFRN Cc1cccc(F)c1-c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)c(=O)n(C)n21 ZINC000082156174 563173628 /nfs/dbraw/zinc/17/36/28/563173628.db2.gz UYBZMQSDHCLFST-UHFFFAOYSA-N 0 0 449.461 3.549 1 0 IHAFRN O=C(Nc1ccc(-c2nnc(NCCC[N@@H+]3CCCOCC3)o2)cc1)c1ccccc1F ZINC000084619398 563174598 /nfs/dbraw/zinc/17/45/98/563174598.db2.gz BZCRYUMMFUBHKD-UHFFFAOYSA-N 0 0 439.491 3.652 1 0 IHAFRN Cc1ccccc1N1CCN(C[C@@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1 ZINC000084711324 563177469 /nfs/dbraw/zinc/17/74/69/563177469.db2.gz LWLQRZIVDVWBMW-XMMPIXPASA-N 0 0 430.548 3.788 1 0 IHAFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2 ZINC000095556089 563181412 /nfs/dbraw/zinc/18/14/12/563181412.db2.gz CLVDOAYACKFXOJ-QBIMZIAESA-N 0 0 439.508 3.508 1 0 IHAFRN CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 ZINC000095566893 563183679 /nfs/dbraw/zinc/18/36/79/563183679.db2.gz AMZJIJUNMQDETJ-LJQANCHMSA-N 0 0 445.493 3.799 3 0 IHAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000095569860 563184238 /nfs/dbraw/zinc/18/42/38/563184238.db2.gz ZMVPLGMEDYXUHP-CIFMFNLYSA-N 0 0 433.552 3.506 3 0 IHAFRN O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579555 563187088 /nfs/dbraw/zinc/18/70/88/563187088.db2.gz GXJGVXJVSZWVLE-LJQANCHMSA-N 0 0 428.579 3.847 1 0 IHAFRN COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095598932 563192371 /nfs/dbraw/zinc/19/23/71/563192371.db2.gz MAOYWYMOCQLXOV-IQGLISFBSA-N 0 0 442.556 3.894 3 0 IHAFRN CC[C@@H](c1nnnn1-c1ccc(OC)cc1)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095604357 563193709 /nfs/dbraw/zinc/19/37/09/563193709.db2.gz PNPGDONJIOTFBI-FQEVSTJZSA-N 0 0 433.516 3.514 3 0 IHAFRN CC(=O)N1CCC(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 ZINC000096168872 563195402 /nfs/dbraw/zinc/19/54/02/563195402.db2.gz MSGIICVUIQUVMV-UHFFFAOYSA-N 0 0 431.540 3.799 1 0 IHAFRN O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(CN2CCOCC2)cc1Cl ZINC000096928692 563198352 /nfs/dbraw/zinc/19/83/52/563198352.db2.gz QSFMPQLQSJISRV-UHFFFAOYSA-N 0 0 449.338 3.821 1 0 IHAFRN COc1cc([C@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(N)oc21 ZINC000096934812 563199387 /nfs/dbraw/zinc/19/93/87/563199387.db2.gz JNAKHNJVOVQNJY-MRXNPFEDSA-N 0 0 429.274 3.879 1 0 IHAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936919 571845466 /nfs/dbraw/zinc/84/54/66/571845466.db2.gz BTSHHJQHTVNSLW-YPXMDURNSA-N 0 0 446.628 3.944 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936924 571845948 /nfs/dbraw/zinc/84/59/48/571845948.db2.gz FYRLHXNMINIDCB-BNMPYYCASA-N 0 0 448.644 3.735 1 0 endogenous,in-man IHAFRN CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3cc4c(cc3O[C@@H]1O2)OC(C)(C)C=C4 ZINC000033832154 291365293 /nfs/dbraw/zinc/36/52/93/291365293.db2.gz JVOZCNOWAZWOLM-ILBGXUMGSA-N 0 0 436.460 3.972 1 0 biogenic,in-vitro IHAFRN COc1cccc(N2CCN(C(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C)CC2)c1 ZINC000008603275 132286762 /nfs/dbraw/zinc/28/67/62/132286762.db2.gz BKSLCWPPMJYFOW-UHFFFAOYSA-N 0 0 441.535 3.984 1 0 IHAFRN CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670475 535122862 /nfs/dbraw/zinc/12/28/62/535122862.db2.gz XUGGQRBCZCYUHT-HXUWFJFHSA-N 0 0 432.318 3.789 1 0 IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12C[C@@H](O)[C@@H](C)CO2 ZINC000256430901 574422441 /nfs/dbraw/zinc/42/24/41/574422441.db2.gz MHNJMWLWHYJLNF-PDTZACEVSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN COc1cc(OC)c(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC ZINC000015271524 560230076 /nfs/dbraw/zinc/23/00/76/560230076.db2.gz IMHDYMBDJDIPRX-UHFFFAOYSA-N 0 0 432.425 3.520 1 0 biogenic,in-vitro IHAFRN C/C=C/C[C@@](C(=O)OCC)(N(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000001656834 562924071 /nfs/dbraw/zinc/92/40/71/562924071.db2.gz YNNMBEPZXIYYOB-ZQAUEJBPSA-N 0 0 425.547 3.861 1 0 IHAFRN C[C@H]1CCCN(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3C2CCCC2)C1 ZINC000001331541 562921282 /nfs/dbraw/zinc/92/12/82/562921282.db2.gz ZNAHIHCSHWVPKF-HNNXBMFYSA-N 0 0 425.558 3.510 3 0 IHAFRN Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3F)c3nnnn3c2c1 ZINC000001367315 562921456 /nfs/dbraw/zinc/92/14/56/562921456.db2.gz GVVJWNKRTCKQQW-GOSISDBHSA-N 0 0 434.475 3.938 3 0 IHAFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)Nc4c(cnn4S(C)(=O)=O)C[C@@H]32)C1 ZINC000006004517 562945637 /nfs/dbraw/zinc/94/56/37/562945637.db2.gz JRKRLCJOXVCTJU-QPJCPEQFSA-N 0 0 447.601 3.512 1 0 IHAFRN Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@@H]4C3=O)cc2)c(Cl)c1 ZINC000008590282 562951530 /nfs/dbraw/zinc/95/15/30/562951530.db2.gz GBUDOBQWFKWGRL-HXUWFJFHSA-N 0 0 425.916 3.624 1 0 IHAFRN Cc1c2c(nn1-c1ccccc1)c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)nc2C ZINC000008593603 562952766 /nfs/dbraw/zinc/95/27/66/562952766.db2.gz NTPSRXLKKKQBCH-UHFFFAOYSA-N 0 0 441.413 3.857 1 0 IHAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCc1ccc(Cl)cc1 ZINC000008604572 562956337 /nfs/dbraw/zinc/95/63/37/562956337.db2.gz GCFYZDURJYPKHE-NSHDSACASA-N 0 0 426.826 3.593 1 0 IHAFRN COC(=O)c1cccc(Nc2c(-c3cc(Br)ccc3O)[nH]c3ncnn32)c1 ZINC000008608092 562957435 /nfs/dbraw/zinc/95/74/35/562957435.db2.gz LJQHZAKWFACGMA-UHFFFAOYSA-N 0 0 428.246 3.723 1 0 IHAFRN CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C ZINC000008654521 562960200 /nfs/dbraw/zinc/96/02/00/562960200.db2.gz WCTMAIIAGXTEOQ-UHFFFAOYSA-N 0 0 439.493 3.909 3 0 aggregator IHAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000008661408 562960373 /nfs/dbraw/zinc/96/03/73/562960373.db2.gz UDCYITGIXRSUOO-BJKOFHAPSA-N 0 0 426.472 3.933 3 0 IHAFRN O=C(Cn1c2ccccc2nc1SCC(=O)N1CCc2ccccc21)NC1CCCC1 ZINC000008677923 562961424 /nfs/dbraw/zinc/96/14/24/562961424.db2.gz ZYQAJIYZBNYTEZ-UHFFFAOYSA-N 0 0 434.565 3.777 3 0 IHAFRN COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NC1CCCC1)C2=O ZINC000008681972 562961699 /nfs/dbraw/zinc/96/16/99/562961699.db2.gz VGHXLRAZUWVWPG-FCHUYYIVSA-N 0 0 425.437 3.778 1 0 IHAFRN CO[C@H](c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1)c1ccccc1 ZINC000011815757 562979360 /nfs/dbraw/zinc/97/93/60/562979360.db2.gz NPUJEVDXNHQOFK-QHCPKHFHSA-N 0 0 431.496 3.582 3 0 IHAFRN Cc1ccc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1 ZINC000012489894 562982519 /nfs/dbraw/zinc/98/25/19/562982519.db2.gz FLVNPJBTCFAPEJ-LJQANCHMSA-N 0 0 438.553 3.623 3 0 IHAFRN Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C ZINC000012570732 562982660 /nfs/dbraw/zinc/98/26/60/562982660.db2.gz QXUIRXVRLULLCN-QFIPXVFZSA-N 0 0 434.584 3.680 3 0 IHAFRN Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2[O-])c1F ZINC000013474054 562988660 /nfs/dbraw/zinc/98/86/60/562988660.db2.gz PLQZURZWZWZNAM-UHFFFAOYSA-N 0 0 442.422 3.944 1 0 IHAFRN CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)CC2)cc1 ZINC000013523172 562991435 /nfs/dbraw/zinc/99/14/35/562991435.db2.gz PDCJPFURXZYCSG-UHFFFAOYSA-N 0 0 448.592 3.850 1 0 IHAFRN COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1 ZINC000013556906 562993192 /nfs/dbraw/zinc/99/31/92/562993192.db2.gz JQSMVIQRTYWIED-UHFFFAOYSA-N 0 0 440.563 3.774 1 0 IHAFRN C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000013609024 562997654 /nfs/dbraw/zinc/99/76/54/562997654.db2.gz OGWOBSPCPTXWDW-IBGZPJMESA-N 0 0 438.427 3.876 1 0 IHAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(C)c(C)cc3-n3c(n[nH]c3=O)C2)cc1 ZINC000013743154 563003580 /nfs/dbraw/zinc/00/35/80/563003580.db2.gz PLSBUHDTOVSZDA-UHFFFAOYSA-N 0 0 435.491 3.897 1 0 IHAFRN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(C(C)(C)C)cc2C1=O ZINC000013757433 563004623 /nfs/dbraw/zinc/00/46/23/563004623.db2.gz NUZQPRQYMWOVKN-SFHVURJKSA-N 0 0 425.481 3.902 1 0 IHAFRN Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1 ZINC000013814352 563009194 /nfs/dbraw/zinc/00/91/94/563009194.db2.gz LWSQZIXXVLNUNW-AUUYWEPGSA-N 0 0 442.313 3.965 3 0 aggregator IHAFRN COC[C@@H]1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)C1 ZINC000015074520 563017556 /nfs/dbraw/zinc/01/75/56/563017556.db2.gz GAYIHJJBXFHGHP-QGZVFWFLSA-N 0 0 438.959 3.655 3 0 IHAFRN COc1ccc([C@@H]2C=CCN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018062445 563022191 /nfs/dbraw/zinc/02/21/91/563022191.db2.gz YCONJOZRGZTERQ-QFIPXVFZSA-N 0 0 425.504 3.894 3 0 IHAFRN Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2ccccc2F)OCC3(C)C)c(=O)n(C)c1=O ZINC000021176233 563025247 /nfs/dbraw/zinc/02/52/47/563025247.db2.gz FTIYTQDSSDROKM-QFIPXVFZSA-N 0 0 433.483 3.700 1 0 IHAFRN COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181775 563027065 /nfs/dbraw/zinc/02/70/65/563027065.db2.gz DQIPAQIQIVTNGC-FDDCHVKYSA-N 0 0 436.581 3.834 3 0 IHAFRN O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000026266292 563030372 /nfs/dbraw/zinc/03/03/72/563030372.db2.gz QIVUVRPLLRMTDC-VWLOTQADSA-N 0 0 432.955 3.705 1 0 IHAFRN CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc21 ZINC000026283145 563030746 /nfs/dbraw/zinc/03/07/46/563030746.db2.gz ZVMVQSBTAMKMIJ-NHTMILBNSA-N 0 0 447.579 3.735 1 0 IHAFRN COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000026580229 563034196 /nfs/dbraw/zinc/03/41/96/563034196.db2.gz KNPLJGMVILBNGV-PMNFYZOYSA-N 0 0 430.585 3.964 1 0 IHAFRN CC(=O)C1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)Nc2cccc(C)c2)CC1 ZINC000026823983 563037080 /nfs/dbraw/zinc/03/70/80/563037080.db2.gz IZMKGXPVBDLRPY-HSZRJFAPSA-N 0 0 437.540 3.530 1 0 IHAFRN COc1ccc(CN2c3ccccc3C(=O)N(Cc3ccc(OC)cc3)S2(=O)=O)cc1 ZINC000026945963 563038070 /nfs/dbraw/zinc/03/80/70/563038070.db2.gz KRFHZRFHRLTENZ-UHFFFAOYSA-N 0 0 438.505 3.611 1 0 IHAFRN CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C ZINC000027320938 563041538 /nfs/dbraw/zinc/04/15/38/563041538.db2.gz ZLUILTZQJPVJRD-JLRUASKGSA-N 0 0 444.641 3.627 1 0 IHAFRN COc1cc2nc(NCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC ZINC000027629310 563044754 /nfs/dbraw/zinc/04/47/54/563044754.db2.gz QRWMUWUGGNFFIH-UHFFFAOYSA-N 0 0 427.505 3.615 1 0 IHAFRN COC(=O)[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000028525236 563056638 /nfs/dbraw/zinc/05/66/38/563056638.db2.gz CNFRIVCJDXDFKD-HNNXBMFYSA-N 0 0 447.278 3.613 1 0 IHAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1 ZINC000028525725 563056731 /nfs/dbraw/zinc/05/67/31/563056731.db2.gz HZYGVALVFFNNGE-UHFFFAOYSA-N 0 0 425.335 3.860 1 0 IHAFRN CN(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000028572051 563059476 /nfs/dbraw/zinc/05/94/76/563059476.db2.gz JPGPVRMKNXNWKM-UHFFFAOYSA-N 0 0 427.366 3.820 1 0 IHAFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(F)c3)[nH]c21 ZINC000028703499 563061663 /nfs/dbraw/zinc/06/16/63/563061663.db2.gz XMRDJZYWIDOPTO-HXUWFJFHSA-N 0 0 444.470 3.697 1 0 IHAFRN CC(C)CNC(=O)C1(C(=O)N[C@H]2c3ccccc3-c3ccccc3N(C)C2=O)CCCC1 ZINC000028822916 563065826 /nfs/dbraw/zinc/06/58/26/563065826.db2.gz ADNVRQBIELTLTL-QFIPXVFZSA-N 0 0 433.552 3.820 1 0 IHAFRN 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O=C(NCc1ccco1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072177220 563165949 /nfs/dbraw/zinc/16/59/49/563165949.db2.gz IDRNNMNCSFUBCH-VGOFRKELSA-N 0 0 430.508 3.533 1 0 IHAFRN COC(=O)c1ccc2c(c1)c1c(n2CCCN(C)c2nc(OC)cc(OC)n2)CCCC1 ZINC000073158367 563169193 /nfs/dbraw/zinc/16/91/93/563169193.db2.gz AZHHLWQHBGHMGO-UHFFFAOYSA-N 0 0 438.528 3.640 1 0 IHAFRN O=C(O[C@H]1CCCC[C@@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199815 563170231 /nfs/dbraw/zinc/17/02/31/563170231.db2.gz RBIHDOWZSOPZCE-DQEYMECFSA-N 0 0 445.567 3.941 1 0 IHAFRN COc1cc(C2(C(=O)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O ZINC000073222568 563170683 /nfs/dbraw/zinc/17/06/83/563170683.db2.gz AWHCEFVPPXQCPV-UHFFFAOYSA-N 0 0 430.570 3.712 1 0 IHAFRN O=C(Nc1ccc(-c2ccnc3[nH]cnc32)cc1)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000073258746 563171497 /nfs/dbraw/zinc/17/14/97/563171497.db2.gz UTAKVGKVXLTUNW-UHFFFAOYSA-N 0 0 442.479 3.741 1 0 IHAFRN CCOC(=O)c1cn(Cc2cn(Cc3ccccc3)nn2)c2cc(Cl)c(F)cc2c1=O ZINC000073310711 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ZINC000095589017 563189536 /nfs/dbraw/zinc/18/95/36/563189536.db2.gz REMVIDDMNBYDJS-UHFFFAOYSA-N 0 0 449.555 3.842 1 0 IHAFRN O=C(c1ccc(F)cc1)N1[C@@H](CO)[C@H]2c3ccccc3N(C(=O)c3ccc(F)cc3)C[C@H]21 ZINC000095600821 563192672 /nfs/dbraw/zinc/19/26/72/563192672.db2.gz TVSXNKJDWDVDIL-VJBWXMMDSA-N 0 0 434.442 3.594 1 0 IHAFRN CC(C)c1[nH]nc2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O ZINC000096177052 563196328 /nfs/dbraw/zinc/19/63/28/563196328.db2.gz LBTWUUYWXYVXLJ-QFIPXVFZSA-N 0 0 445.479 3.704 1 0 IHAFRN COc1c2c(c(C)c3c1C[C@H]1[C@](C)(CC[C@@]4(O)[C@@]1(C)CCC(=O)OC4(C)C)O3)COC2=O ZINC000100772857 571816968 /nfs/dbraw/zinc/81/69/68/571816968.db2.gz GEOMINBWFXSCOW-ZXUWPDENSA-N 0 0 444.524 3.631 1 0 endogenous,in-man IHAFRN CC(C)=CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@@]1(C)O[C@H]1[C@@H](O)[C@@H]1C(C)(C)CCC(=O)[C@]12C ZINC000095914312 291364864 /nfs/dbraw/zinc/36/48/64/291364864.db2.gz XNBKYMZRNPITHX-RNOXGXGDSA-N 0 0 434.573 3.737 1 0 biogenic,in-vitro IHAFRN 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562921521 /nfs/dbraw/zinc/92/15/21/562921521.db2.gz JIBTUUWWXARIFG-SFHVURJKSA-N 0 0 430.555 3.944 3 0 IHAFRN CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O ZINC000001548703 562922854 /nfs/dbraw/zinc/92/28/54/562922854.db2.gz WUXTURZHMMFRPK-FQEVSTJZSA-N 0 0 441.377 3.802 1 0 IHAFRN CCCc1nc(C)n2nc(NC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003786594 562937915 /nfs/dbraw/zinc/93/79/15/562937915.db2.gz LCVCAYHJUFCPMU-UHFFFAOYSA-N 0 0 439.527 3.865 1 0 IHAFRN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)C1 ZINC000004079363 562941614 /nfs/dbraw/zinc/94/16/14/562941614.db2.gz LYWIRLBJYVZPMD-OAHLLOKOSA-N 0 0 427.526 3.726 3 0 IHAFRN COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3cccc(OC)c3)nc21 ZINC000004238478 562942828 /nfs/dbraw/zinc/94/28/28/562942828.db2.gz WAASFKHYBNOFHD-UHFFFAOYSA-N 0 0 439.422 3.530 1 0 IHAFRN COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1 ZINC000004257449 562942965 /nfs/dbraw/zinc/94/29/65/562942965.db2.gz CHFAKDLEJQNOSM-UHFFFAOYSA-N 0 0 437.525 3.660 1 0 IHAFRN COc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)c1 ZINC000006494099 562946836 /nfs/dbraw/zinc/94/68/36/562946836.db2.gz NTRWFDHDGGZCLV-UHFFFAOYSA-N 0 0 448.548 3.749 3 0 aggregator IHAFRN COc1ccc(Cn2c3nnc(-c4cccc(OC)c4OC)n3c3ccccc3c2=O)cc1 ZINC000008587876 562950565 /nfs/dbraw/zinc/95/05/65/562950565.db2.gz HZLNMPGFDVRPPH-UHFFFAOYSA-N 0 0 442.475 3.785 1 0 IHAFRN COc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1OC ZINC000008588975 562950978 /nfs/dbraw/zinc/95/09/78/562950978.db2.gz ILDQMFDXNYNCKD-HSZRJFAPSA-N 0 0 447.491 3.984 3 0 IHAFRN O=C(Cn1c2ccccc2c(=O)n(C[C@@H]2CCCO2)c1=O)c1ccc(Cl)c(Cl)c1 ZINC000008671510 562960901 /nfs/dbraw/zinc/96/09/01/562960901.db2.gz DYCCNNOYPAPNEO-AWEZNQCLSA-N 0 0 433.291 3.532 3 0 IHAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1N1CCOCC1)c1cccs1 ZINC000009285830 562968964 /nfs/dbraw/zinc/96/89/64/562968964.db2.gz YZLODHPDCSNHTP-FQEVSTJZSA-N 0 0 435.549 3.565 1 0 IHAFRN COc1ccc(CN2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)c(OC)c1OC ZINC000011880342 562979726 /nfs/dbraw/zinc/97/97/26/562979726.db2.gz YUFRGBAYYAZQPT-HSZRJFAPSA-N 0 0 436.508 3.584 1 0 IHAFRN Cc1noc(C)c1CCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 ZINC000011934726 562979877 /nfs/dbraw/zinc/97/98/77/562979877.db2.gz MXURBVDTZSWSMN-QGZVFWFLSA-N 0 0 433.499 3.837 3 0 IHAFRN Cc1nc2ccc(C(=O)N3CCC[C@](CO)(Cc4ccc(F)cc4F)C3)cc2nc1C ZINC000011933946 562979917 /nfs/dbraw/zinc/97/99/17/562979917.db2.gz CMIKJGFTTOGZGA-DEOSSOPVSA-N 0 0 425.479 3.982 3 0 IHAFRN CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)C3)n1 ZINC000012026906 562980441 /nfs/dbraw/zinc/98/04/41/562980441.db2.gz LQXVNATYIFAHHQ-CRAIPNDOSA-N 0 0 449.507 3.795 1 0 IHAFRN CS(=O)(=O)c1ccc(-c2cnn(Cc3nccs3)c(=O)c2-c2ccc(F)cc2)cc1 ZINC000012352445 562981207 /nfs/dbraw/zinc/98/12/07/562981207.db2.gz HUQIOADISQYXAW-UHFFFAOYSA-N 0 0 441.509 3.625 1 0 IHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(/C=C/c3ccccc3)=NO2)cc1 ZINC000012355218 562981335 /nfs/dbraw/zinc/98/13/35/562981335.db2.gz UBGBOXHNDPJBAS-KCQSEKJDSA-N 0 0 447.516 3.798 1 0 IHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(/C=C/c3ccccc3)=NO2)cc1 ZINC000012355214 562981384 /nfs/dbraw/zinc/98/13/84/562981384.db2.gz UBGBOXHNDPJBAS-FLSMSTFGSA-N 0 0 447.516 3.798 1 0 IHAFRN CCn1ncc2c1ncc(C(=O)NC[C@@H]1CCCO1)c2NCc1ccc(OC)c(Cl)c1 ZINC000012360846 562981825 /nfs/dbraw/zinc/98/18/25/562981825.db2.gz IIJWWYFKEQWSRO-HNNXBMFYSA-N 0 0 443.935 3.634 1 0 IHAFRN Cc1cccc(CCN(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 ZINC000012872788 562983309 /nfs/dbraw/zinc/98/33/09/562983309.db2.gz BNZLIYGALQWLMW-OAQYLSRUSA-N 0 0 438.553 3.925 3 0 IHAFRN O=C(c1ccco1)N(Cc1cccnc1)C(=S)N(Cc1cccnc1)C(=O)c1ccco1 ZINC000012947532 562983560 /nfs/dbraw/zinc/98/35/60/562983560.db2.gz GMOGAOHWCSSMDD-UHFFFAOYSA-N 0 0 446.488 3.933 1 0 IHAFRN C[C@]1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000013488594 562989639 /nfs/dbraw/zinc/98/96/39/562989639.db2.gz VHAKQCXBMKLGNB-IBGZPJMESA-N 0 0 444.402 3.992 1 0 IHAFRN 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CCCc1nc(-c2ccc(F)cc2)oc1CO[C@H](C)CN1CCN(c2ncccn2)CC1 ZINC000045387617 563133928 /nfs/dbraw/zinc/13/39/28/563133928.db2.gz KTDHDMSKQGZSFD-GOSISDBHSA-N 0 0 439.535 3.951 1 0 IHAFRN COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC ZINC000045494975 563134298 /nfs/dbraw/zinc/13/42/98/563134298.db2.gz OGAACWFMUVJUEG-UHFFFAOYSA-N 0 0 440.565 3.963 1 0 IHAFRN COC(=O)Oc1ccc2oc(=O)c(-c3ccc(OC(=O)OC)c(OC(=O)OC)c3)cc2c1 ZINC000045498346 563134694 /nfs/dbraw/zinc/13/46/94/563134694.db2.gz HTAYKVZLWLNCLN-UHFFFAOYSA-N 0 0 444.348 3.896 1 0 IHAFRN COc1ccc(COc2ccc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1 ZINC000049050465 563136861 /nfs/dbraw/zinc/13/68/61/563136861.db2.gz PBZWVVJQSVNNDB-UHFFFAOYSA-N 0 0 447.495 3.635 1 0 IHAFRN O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2c[nH]nc2C(F)(F)[C@@H]1C1CC1 ZINC000049109366 563138132 /nfs/dbraw/zinc/13/81/32/563138132.db2.gz NXPQBVTVDAZRRT-HOCLYGCPSA-N 0 0 448.417 3.850 1 0 IHAFRN Nc1nc(=O)[nH]c(N)c1[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000049694920 563139160 /nfs/dbraw/zinc/13/91/60/563139160.db2.gz TZIIZTWMBDPMPJ-CQSZACIVSA-N 0 0 431.279 3.530 1 0 IHAFRN CCN1C[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 ZINC000058575468 563144864 /nfs/dbraw/zinc/14/48/64/563144864.db2.gz NVUWOZMHNGMBRF-IYMWYRQMSA-N 0 0 445.498 3.944 1 0 IHAFRN CS(=O)(=O)Nc1cccc(NC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc32)c1 ZINC000061903132 563147945 /nfs/dbraw/zinc/14/79/45/563147945.db2.gz AGHSZCLKXBSJEX-UHFFFAOYSA-N 0 0 449.488 3.823 3 0 IHAFRN COc1cc(Cn2c3ccc(NC(=O)CCc4cccnc4)cc3c(=O)n2C)ccc1F ZINC000061905774 563148382 /nfs/dbraw/zinc/14/83/82/563148382.db2.gz ONWUOEMCEMZCGX-UHFFFAOYSA-N 0 0 434.471 3.502 3 0 IHAFRN COc1ccc(C(C)=O)cc1CN1C(=O)[C@H](Cc2ccccc2)ON=C1c1ncccc1C ZINC000061908724 563149046 /nfs/dbraw/zinc/14/90/46/563149046.db2.gz UIBAYSUXWJNLQS-QHCPKHFHSA-N 0 0 443.503 3.933 3 0 IHAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)cc1 ZINC000061926911 563150062 /nfs/dbraw/zinc/15/00/62/563150062.db2.gz PUGGBSUTQRZINM-XMMPIXPASA-N 0 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563166364 /nfs/dbraw/zinc/16/63/64/563166364.db2.gz NFFDJRVPMUPFOE-UHFFFAOYSA-N 0 0 428.496 3.551 1 0 IHAFRN COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1 ZINC000073170195 563169835 /nfs/dbraw/zinc/16/98/35/563169835.db2.gz PQUVOPJNQGPHAI-UHFFFAOYSA-N 0 0 437.402 3.690 1 0 IHAFRN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccccc2)c2ccccc12 ZINC000073225003 563171190 /nfs/dbraw/zinc/17/11/90/563171190.db2.gz KISJLLMSMLIFIW-JOCHJYFZSA-N 0 0 448.548 3.750 1 0 IHAFRN Cn1c(=O)c2c(n(C)c1=O)OC(C)(C)[C@@H]1CC[C@]3(C)Oc4ccc(Cl)cc4C=C3[C@H]21 ZINC000073333190 563172470 /nfs/dbraw/zinc/17/24/70/563172470.db2.gz JNLKDTMLKBJHIM-HBAYXTBCSA-N 0 0 428.916 3.637 1 0 IHAFRN CC(=O)O[C@@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000084741704 563179173 /nfs/dbraw/zinc/17/91/73/563179173.db2.gz GRYQATINRYFQLB-MRXNPFEDSA-N 0 0 447.915 3.922 1 0 IHAFRN COc1cnc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 ZINC000095561668 563182505 /nfs/dbraw/zinc/18/25/05/563182505.db2.gz DASYNINSCRABIO-UHFFFAOYSA-N 0 0 446.429 3.851 1 0 IHAFRN O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccco4)nn32)CC1 ZINC000095566473 563183490 /nfs/dbraw/zinc/18/34/90/563183490.db2.gz LCQSVUGAWZQKGZ-UHFFFAOYSA-N 0 0 429.436 3.805 3 0 IHAFRN O=C(Nc1ccccc1)OC[C@@H]1C=CS(=O)(=O)N1Cc1ccc(Br)cc1 ZINC000095567480 563183747 /nfs/dbraw/zinc/18/37/47/563183747.db2.gz WGOZAIOJJCVPOO-KRWDZBQOSA-N 0 0 437.315 3.726 3 0 IHAFRN COc1cccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1 ZINC000095567897 563183821 /nfs/dbraw/zinc/18/38/21/563183821.db2.gz UITMTVRSXHAGKD-UHFFFAOYSA-N 0 0 431.496 3.577 1 0 IHAFRN COc1ccccc1-c1noc2c1C(=O)N(Cc1cn(-c3ccc(Cl)cc3)nn1)CC2 ZINC000095568226 563183829 /nfs/dbraw/zinc/18/38/29/563183829.db2.gz QMMAMUBTZKJJNO-UHFFFAOYSA-N 0 0 435.871 3.783 3 0 IHAFRN O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579554 563186933 /nfs/dbraw/zinc/18/69/33/563186933.db2.gz GXJGVXJVSZWVLE-IBGZPJMESA-N 0 0 428.579 3.847 1 0 IHAFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCCCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000095584879 563188634 /nfs/dbraw/zinc/18/86/34/563188634.db2.gz OPJYZVLTIUSITO-UHFFFAOYSA-N 0 0 437.628 3.834 1 0 IHAFRN COc1cc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC ZINC000095590553 563190107 /nfs/dbraw/zinc/19/01/07/563190107.db2.gz LCEZRANYURJJQL-UHFFFAOYSA-N 0 0 448.519 3.610 1 0 IHAFRN O=C1NC[C@H](Cc2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000095599208 563192415 /nfs/dbraw/zinc/19/24/15/563192415.db2.gz PFMQWVOJIJPVSH-KRWDZBQOSA-N 0 0 444.375 3.836 3 0 IHAFRN O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 ZINC000095599531 563192439 /nfs/dbraw/zinc/19/24/39/563192439.db2.gz WDZYALJMJDEJOE-YTFSRNRJSA-N 0 0 449.457 3.986 1 0 IHAFRN CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 ZINC000095600875 563192670 /nfs/dbraw/zinc/19/26/70/563192670.db2.gz UDCXDSVMXPZHBG-KOSHJBKYSA-N 0 0 430.545 3.798 3 0 IHAFRN CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccc(OCCCOC)cc2)n1 ZINC000095604184 563193631 /nfs/dbraw/zinc/19/36/31/563193631.db2.gz OKDXNIJQLZLMTR-GOSISDBHSA-N 0 0 442.564 3.617 1 0 IHAFRN O=C(c1ccc(F)cc1)N1[C@@H](CO)[C@H]2c3ccccc3N(C(=O)c3ccccc3F)C[C@H]21 ZINC000095604907 563193815 /nfs/dbraw/zinc/19/38/15/563193815.db2.gz OFPKGZSVQCTKNW-VJBWXMMDSA-N 0 0 434.442 3.594 1 0 IHAFRN O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3nccnc3c1)CC2 ZINC000096173184 563195864 /nfs/dbraw/zinc/19/58/64/563195864.db2.gz CKIHTGXZLGORGW-UHFFFAOYSA-N 0 0 426.524 3.915 1 0 IHAFRN Cc1cc(Nc2nc(-c3cnc(C)nc3)cc3cc[nH]c(=O)c32)ccc1N1CCO[C@H](C)C1 ZINC000096174454 563196064 /nfs/dbraw/zinc/19/60/64/563196064.db2.gz QPVOMMBRCYTAFN-MRXNPFEDSA-N 0 0 442.523 3.966 1 0 IHAFRN CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cn1 ZINC000096270023 563196653 /nfs/dbraw/zinc/19/66/53/563196653.db2.gz IWHYGQCRLIZICJ-UHFFFAOYSA-N 0 0 436.350 3.588 1 0 IHAFRN Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1 ZINC000096927345 563198112 /nfs/dbraw/zinc/19/81/12/563198112.db2.gz AOXGNJOJNWIKAH-UHFFFAOYSA-N 0 0 431.525 3.871 1 0 IHAFRN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936920 571845495 /nfs/dbraw/zinc/84/54/95/571845495.db2.gz BTSHHJQHTVNSLW-NADLZLCRSA-N 0 0 446.628 3.944 1 0 endogenous,in-man IHAFRN COc1ccc2c(c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O ZINC000059775359 291371892 /nfs/dbraw/zinc/37/18/92/291371892.db2.gz GSLOHPSPTJDYHS-NKRSRWBGSA-N 0 0 426.465 3.544 1 0 biogenic,in-vitro IHAFRN O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000013529190 132225404 /nfs/dbraw/zinc/22/54/04/132225404.db2.gz UHWBVAVSBQYTQW-HSZRJFAPSA-N 0 0 434.511 3.619 1 0 IHAFRN CCN1CCN(c2c3cc(OC)ccc3ncc2S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000004313997 535742112 /nfs/dbraw/zinc/74/21/12/535742112.db2.gz PFCHRVKEVGYVJG-UHFFFAOYSA-N 0 0 425.554 3.527 1 0 IHAFRN O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)[C@H]1CSC(=O)C1)c1ccc(F)cc1 ZINC000001328200 562921212 /nfs/dbraw/zinc/92/12/12/562921212.db2.gz 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CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@@H]1c1ccc2ccccc2c1 ZINC000061958930 563152012 /nfs/dbraw/zinc/15/20/12/563152012.db2.gz CFTRNHSAMSXGTE-OAQYLSRUSA-N 0 0 426.494 3.613 3 0 IHAFRN COc1nccn2c1nc(-c1ccc(F)cc1F)c2-c1ccnc(NCC(C)(C)CO)n1 ZINC000063540192 563152494 /nfs/dbraw/zinc/15/24/94/563152494.db2.gz UCOWZARZLHNDKP-UHFFFAOYSA-N 0 0 440.454 3.571 1 0 IHAFRN COC(=O)c1ccccc1OC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000066066372 563157103 /nfs/dbraw/zinc/15/71/03/563157103.db2.gz BYOPXAGHZOMJSR-UHFFFAOYSA-N 0 0 446.411 3.937 1 0 IHAFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000067875079 563161057 /nfs/dbraw/zinc/16/10/57/563161057.db2.gz HQEJMKVZYCQIIH-JJLPOIBOSA-N 0 0 445.644 3.864 1 0 IHAFRN CCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1 ZINC000068208622 563161328 /nfs/dbraw/zinc/16/13/28/563161328.db2.gz XEUKRBGFVNQFGF-VYDXJSESSA-N 0 0 449.477 3.950 1 0 IHAFRN COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)C[C@@H]2Cc2ccccc2)cc1 ZINC000072141310 563164583 /nfs/dbraw/zinc/16/45/83/563164583.db2.gz DAKRAFWJADDXEG-URXFXBBRSA-N 0 0 429.520 3.936 1 0 IHAFRN O=C1c2cc3c(cc2O[C@@H]2CCCN12)C(=O)N(CCc1cccc(OC(F)(F)F)c1)CO3 ZINC000072173374 563165236 /nfs/dbraw/zinc/16/52/36/563165236.db2.gz GBNIJUWHTMQBOH-LJQANCHMSA-N 0 0 448.397 3.575 1 0 IHAFRN O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 ZINC000072176764 563165806 /nfs/dbraw/zinc/16/58/06/563165806.db2.gz FCPAQYVBGTWYRV-MNEFBYGVSA-N 0 0 442.878 3.516 1 0 IHAFRN CCOC(=O)CNC(=O)OCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000072180862 563167039 /nfs/dbraw/zinc/16/70/39/563167039.db2.gz LZDYFDWGLAHCDX-UHFFFAOYSA-N 0 0 440.374 3.853 1 0 IHAFRN CCC(CC)Cn1cc([C@]2(c3cccc(-c4cccnc4F)c3)NC(=N)N(C)C2=O)cn1 ZINC000072182745 563167518 /nfs/dbraw/zinc/16/75/18/563167518.db2.gz YZUUNTCUAMHFQT-DEOSSOPVSA-N 0 0 434.519 3.551 1 0 IHAFRN Cc1nc(C)c(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)s1 ZINC000073140459 563168883 /nfs/dbraw/zinc/16/88/83/563168883.db2.gz BIZYCHPTCHHJOA-UHFFFAOYSA-N 0 0 437.616 3.839 1 0 IHAFRN CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccc3Cl)CC1)C2=O ZINC000073316733 563172485 /nfs/dbraw/zinc/17/24/85/563172485.db2.gz FANSPMZRWBFNLV-UHFFFAOYSA-N 0 0 442.991 3.977 1 0 IHAFRN CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(C)cccc3F)n21 ZINC000082157006 563173790 /nfs/dbraw/zinc/17/37/90/563173790.db2.gz RMEGGUOYWTWDTL-UHFFFAOYSA-N 0 0 445.498 3.893 1 0 IHAFRN COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c(N)c2)c(OC)c1 ZINC000084616148 563174383 /nfs/dbraw/zinc/17/43/83/563174383.db2.gz IWXYIWBKMOJDDJ-VOTSOKGWSA-N 0 0 442.331 3.643 1 0 IHAFRN CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1 ZINC000084687426 563175735 /nfs/dbraw/zinc/17/57/35/563175735.db2.gz ORPIJQUKJUZRPA-UHFFFAOYSA-N 0 0 439.541 3.818 1 0 IHAFRN O=C1[C@@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc32)C1 ZINC000084713920 563177882 /nfs/dbraw/zinc/17/78/82/563177882.db2.gz OVBRVYHGBQUXHR-MJGOQNOKSA-N 0 0 442.926 3.822 1 0 IHAFRN Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1 ZINC000084728202 563178258 /nfs/dbraw/zinc/17/82/58/563178258.db2.gz WHKCHEYISYPOKV-INIZCTEOSA-N 0 0 444.413 3.522 1 0 IHAFRN Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(nnc2C(C)(C)N(C)C)c1F ZINC000084741662 563179180 /nfs/dbraw/zinc/17/91/80/563179180.db2.gz PTXRXMIWYZJYGZ-UHFFFAOYSA-N 0 0 431.462 3.811 1 0 IHAFRN CC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1 ZINC000087698033 563180086 /nfs/dbraw/zinc/18/00/86/563180086.db2.gz GATFEPZZBAGMCQ-UHFFFAOYSA-N 0 0 435.494 3.594 1 0 IHAFRN Cc1cc(CN2CCN(c3c4[nH]c(-c5cnn(C(C)C)c5)nc4ncc3Cl)CC2)no1 ZINC000095560176 563182201 /nfs/dbraw/zinc/18/22/01/563182201.db2.gz JXPNVVDVNJDBQD-UHFFFAOYSA-N 0 0 440.939 3.674 1 0 IHAFRN CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000095569660 563184178 /nfs/dbraw/zinc/18/41/78/563184178.db2.gz FZLQXLXRKGNQBN-HXUWFJFHSA-N 0 0 445.493 3.799 3 0 IHAFRN Cc1c(C2=NC(=S)N[C@@H](c3cccc(Br)c3)C2)nnn1Cc1ccccc1 ZINC000095577151 563186291 /nfs/dbraw/zinc/18/62/91/563186291.db2.gz IWEJEOWWKDPROU-QGZVFWFLSA-N 0 0 440.370 3.957 1 0 IHAFRN NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2 ZINC000095583103 563188217 /nfs/dbraw/zinc/18/82/17/563188217.db2.gz RZCPZQWWGJRSCI-UHFFFAOYSA-N 0 0 438.896 3.643 1 0 IHAFRN CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc21)S(C)(=O)=O ZINC000095597573 563191883 /nfs/dbraw/zinc/19/18/83/563191883.db2.gz SDORXEMEWLGYRX-UHFFFAOYSA-N 0 0 425.489 3.772 1 0 IHAFRN Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)ccn3)cc2F)o1 ZINC000095598513 563192190 /nfs/dbraw/zinc/19/21/90/563192190.db2.gz NZUWRCHKMOKSOE-GASCZTMLSA-N 0 0 444.532 3.777 1 0 IHAFRN Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCOc1ccccc1 ZINC000095603808 563193548 /nfs/dbraw/zinc/19/35/48/563193548.db2.gz UEWYXQWIWBCVIR-HSZRJFAPSA-N 0 0 425.492 3.903 3 0 IHAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sccn21 ZINC000096906078 563197587 /nfs/dbraw/zinc/19/75/87/563197587.db2.gz RDXXSQUAUHLMLX-UHFFFAOYSA-N 0 0 429.523 3.705 1 0 IHAFRN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](O)(CO)CO2 ZINC000118937108 571847033 /nfs/dbraw/zinc/84/70/33/571847033.db2.gz LAJZFNUUUUJYJR-VIJRHVCASA-N 0 0 446.628 3.801 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000257421664 571859619 /nfs/dbraw/zinc/85/96/19/571859619.db2.gz FYRLHXNMINIDCB-PMJDPLLOSA-N 0 0 448.644 3.735 1 0 endogenous,in-man IHAFRN C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)C1CCCC1 ZINC000085595321 291364027 /nfs/dbraw/zinc/36/40/27/291364027.db2.gz PDXFAIVRSNOIAK-NDWVNKNYSA-N 0 0 428.481 3.753 1 0 biogenic,in-vitro IHAFRN COc1ccc(N2C(=S)N[C@@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1 ZINC000002963010 536666022 /nfs/dbraw/zinc/66/60/22/536666022.db2.gz VEBAWMVXUXDVKE-UEXGIBASSA-N 0 0 431.945 3.597 1 0 IHAFRN 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562936995 /nfs/dbraw/zinc/93/69/95/562936995.db2.gz KIARKVMWQRUXRQ-NSHDSACASA-N 0 0 429.687 3.555 1 0 IHAFRN O=C1NC(=O)C(=C2CN(Cc3ccc4ccccc4c3)S(=O)(=O)c3ccccc32)S1 ZINC000003630179 562937000 /nfs/dbraw/zinc/93/70/00/562937000.db2.gz PIIHARRTDRXXQT-ZZEZOPTASA-N 0 0 436.514 3.738 1 0 IHAFRN CCC(C)(C)C(=O)O[C@@H]1[C@H]2C(=C[C@H](C)[C@@H]1O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000003790164 562938002 /nfs/dbraw/zinc/93/80/02/562938002.db2.gz FRSLCFUAVZLPDI-BOBAXHLHSA-N 0 0 434.573 3.556 1 0 IHAFRN CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000003814687 562938522 /nfs/dbraw/zinc/93/85/22/562938522.db2.gz AQJASLQQCCUDQH-UHFFFAOYSA-N 0 0 430.839 3.901 1 0 IHAFRN COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1 ZINC000004257389 562942966 /nfs/dbraw/zinc/94/29/66/562942966.db2.gz DWAGCURLBJQSCC-UHFFFAOYSA-N 0 0 437.525 3.660 1 0 IHAFRN COc1ccc(Cl)cc1NC(=O)[C@@H](C)n1c2c(c(C)nn2C)c(C(F)(F)F)cc1=O ZINC000008605353 562956702 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435.549 3.647 1 0 IHAFRN C[C@@H](Nc1nc(N)nc(-c2ccc([C@H]([NH3+])CC(=O)[O-])cc2)n1)c1ccc2ccccc2c1 ZINC000040406398 563101388 /nfs/dbraw/zinc/10/13/88/563101388.db2.gz LOCFHKGLFJWAJO-JLTOFOAXSA-N 0 0 428.496 3.922 1 0 IHAFRN CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccccc2)Oc2ccccc2C(=O)[C@@]1(O)OC ZINC000040423131 563102573 /nfs/dbraw/zinc/10/25/73/563102573.db2.gz BMUGGYARYJXEJP-CLJLJLNGSA-N 0 0 442.471 3.949 1 0 IHAFRN CCCc1c(O)c(C(C)=O)ccc1OCCCOc1cccc(NC(=O)C(=O)OCC)c1 ZINC000040466364 563103950 /nfs/dbraw/zinc/10/39/50/563103950.db2.gz AOJWCQSFMLOKJL-UHFFFAOYSA-N 0 0 443.496 3.897 1 0 IHAFRN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000040862229 563108347 /nfs/dbraw/zinc/10/83/47/563108347.db2.gz DHCXGXAMIJPTKP-CQSZACIVSA-N 0 0 444.479 3.644 1 0 IHAFRN CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 ZINC000040866640 563108809 /nfs/dbraw/zinc/10/88/09/563108809.db2.gz NUUYNQBWBWOTRO-VTJPJHEDSA-N 0 0 442.552 3.908 1 0 IHAFRN 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/nfs/dbraw/zinc/14/57/76/563145776.db2.gz RPQHJWKLRRXKIS-UHFFFAOYSA-N 0 0 431.536 3.758 1 0 IHAFRN Cc1ccc(Cl)cc1N1CCN([C@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000059833483 563146826 /nfs/dbraw/zinc/14/68/26/563146826.db2.gz HFDGPYOTOPHQJX-TZIWHRDSSA-N 0 0 433.000 3.723 3 0 IHAFRN O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 ZINC000061907440 563148736 /nfs/dbraw/zinc/14/87/36/563148736.db2.gz IWPQGDVBXGLROO-KRWDZBQOSA-N 0 0 431.539 3.582 3 0 IHAFRN COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 ZINC000061928026 563150267 /nfs/dbraw/zinc/15/02/67/563150267.db2.gz VTDMAXVUEPIZGX-FQEVSTJZSA-N 0 0 441.509 3.851 3 0 IHAFRN CC(C)S(=O)(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)C1 ZINC000061930666 563150661 /nfs/dbraw/zinc/15/06/61/563150661.db2.gz XKLPQKYOTPJUIU-GFCCVEGCSA-N 0 0 429.901 3.637 3 0 IHAFRN O=c1c2cc(F)ccc2nc2n1-c1cc(Cl)ccc1C(=O)N[C@@H]2Cc1ccc(O)cc1 ZINC000061931318 563150745 /nfs/dbraw/zinc/15/07/45/563150745.db2.gz RINQHWPCDPAYQP-LJQANCHMSA-N 0 0 435.842 3.911 3 0 IHAFRN Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@H](C)N3CCOC(C)(C)C3)ns2)n1 ZINC000064528195 563154785 /nfs/dbraw/zinc/15/47/85/563154785.db2.gz GYSSDDZQJMWYJT-AWEZNQCLSA-N 0 0 438.561 3.800 1 0 IHAFRN CC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1 ZINC000064550036 563155851 /nfs/dbraw/zinc/15/58/51/563155851.db2.gz YCKASIJEPAJGSH-UHFFFAOYSA-N 0 0 427.504 3.813 1 0 IHAFRN Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)CC3)ns2)n1 ZINC000066112266 563159008 /nfs/dbraw/zinc/15/90/08/563159008.db2.gz JUSQZYXEYZPLCG-UHFFFAOYSA-N 0 0 430.488 3.859 1 0 IHAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1ccccc1 ZINC000072141143 563164619 /nfs/dbraw/zinc/16/46/19/563164619.db2.gz JTHSTDSTDJAKHT-GOSISDBHSA-N 0 0 436.327 3.684 3 0 IHAFRN CSCC[C@H](c1nnnn1C1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072141161 563164639 /nfs/dbraw/zinc/16/46/39/563164639.db2.gz DKWJPVPFRVFRLS-HWWNHIDJSA-N 0 0 426.634 3.913 3 0 IHAFRN O=c1[nH]c2ccccc2n1C1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072141177 563164655 /nfs/dbraw/zinc/16/46/55/563164655.db2.gz UBWYQFQUEKMVKX-OAQYLSRUSA-N 0 0 449.584 3.919 3 0 IHAFRN COc1cc(-c2nc(CN3CCN(c4ccc(F)cc4)CC3)co2)cc(OC)c1OC ZINC000072183796 563167656 /nfs/dbraw/zinc/16/76/56/563167656.db2.gz IBYAIYLIXNPJHB-UHFFFAOYSA-N 0 0 427.476 3.829 1 0 IHAFRN Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(N(C)C3CCOCC3)n2n1 ZINC000072316504 563168355 /nfs/dbraw/zinc/16/83/55/563168355.db2.gz CZKZWFZEAAXQNH-UHFFFAOYSA-N 0 0 443.555 3.863 1 0 IHAFRN COCC(=O)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 ZINC000073156134 563169124 /nfs/dbraw/zinc/16/91/24/563169124.db2.gz FWCHTVBBMWOGGE-UHFFFAOYSA-N 0 0 434.374 3.617 1 0 IHAFRN CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000082153662 563173460 /nfs/dbraw/zinc/17/34/60/563173460.db2.gz SPKCYOPXMPDDFL-UHFFFAOYSA-N 0 0 427.548 3.996 1 0 IHAFRN CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1 ZINC000084687178 563175623 /nfs/dbraw/zinc/17/56/23/563175623.db2.gz BUNKNNOQAMJXHS-UHFFFAOYSA-N 0 0 444.539 3.886 1 0 IHAFRN COc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000084690984 563176500 /nfs/dbraw/zinc/17/65/00/563176500.db2.gz TYHWMALJLIKESW-UHFFFAOYSA-N 0 0 439.415 3.533 1 0 IHAFRN COC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1cncn1 ZINC000095558764 563181844 /nfs/dbraw/zinc/18/18/44/563181844.db2.gz KLVDMBTYFVGHGX-KRWDZBQOSA-N 0 0 430.306 3.968 1 0 IHAFRN O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 ZINC000095568432 563183923 /nfs/dbraw/zinc/18/39/23/563183923.db2.gz XMPUEPCJYBMDHR-JOCHJYFZSA-N 0 0 429.528 3.565 3 0 IHAFRN O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21 ZINC000095572489 563184795 /nfs/dbraw/zinc/18/47/95/563184795.db2.gz PVXMSPLLVGGXHP-KRWDZBQOSA-N 0 0 426.415 3.819 1 0 IHAFRN CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1 ZINC000095576442 563185967 /nfs/dbraw/zinc/18/59/67/563185967.db2.gz ILDQLSNTKXJRTC-UHFFFAOYSA-N 0 0 425.554 3.677 1 0 IHAFRN CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576745 563186020 /nfs/dbraw/zinc/18/60/20/563186020.db2.gz WIMXOLDVKJDYQI-OAHLLOKOSA-N 0 0 429.007 3.957 1 0 IHAFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Cl)CC1 ZINC000095584054 563188502 /nfs/dbraw/zinc/18/85/02/563188502.db2.gz ZMAZSKAOOSMIMW-UHFFFAOYSA-N 0 0 444.019 3.707 1 0 IHAFRN O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 ZINC000095599056 563192368 /nfs/dbraw/zinc/19/23/68/563192368.db2.gz LEWICOHEPVPZQC-SGIRGMQISA-N 0 0 446.478 3.544 1 0 IHAFRN CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 ZINC000095600938 563192729 /nfs/dbraw/zinc/19/27/29/563192729.db2.gz XFSYEASKDVVGEU-CLOONOSVSA-N 0 0 442.556 3.942 3 0 IHAFRN CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccccc2)C1=O ZINC000095602653 563193231 /nfs/dbraw/zinc/19/32/31/563193231.db2.gz HMIOXZOUNJSYME-NLFFAJNJSA-N 0 0 426.557 3.959 3 0 IHAFRN O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 ZINC000095605688 563194063 /nfs/dbraw/zinc/19/40/63/563194063.db2.gz RIFWPBNOCRQOJN-YTFSRNRJSA-N 0 0 449.457 3.986 1 0 IHAFRN COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@@H](CO)N3C)cc1 ZINC000095878149 563194853 /nfs/dbraw/zinc/19/48/53/563194853.db2.gz NELNRVBWIKXZCX-AVPJRLCVSA-N 0 0 443.547 3.700 1 0 IHAFRN COC(=O)c1c(CNC(=O)c2ccncc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170228 563195553 /nfs/dbraw/zinc/19/55/53/563195553.db2.gz ZPVWJELQRHLCLO-UHFFFAOYSA-N 0 0 447.878 3.756 1 0 IHAFRN CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000096174587 563196080 /nfs/dbraw/zinc/19/60/80/563196080.db2.gz OBXWGHIIUPFBTP-UHFFFAOYSA-N 0 0 436.900 3.617 1 0 IHAFRN Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12 ZINC000096270190 563196694 /nfs/dbraw/zinc/19/66/94/563196694.db2.gz NXNPDXUSIAPGFQ-UHFFFAOYSA-N 0 0 431.397 3.677 1 0 IHAFRN COCCNC(=O)[C@]1(N2C[C@@H](CC(C)C)CC2=O)CC[C@H]2Cc3ccccc3C[C@H]2C1 ZINC000247827391 569206199 /nfs/dbraw/zinc/20/61/99/569206199.db2.gz GJOFMVSIWOKGKD-SURPGJSWSA-N 0 0 426.601 3.598 2 0 IHAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936922 571845474 /nfs/dbraw/zinc/84/54/74/571845474.db2.gz FYRLHXNMINIDCB-PYEAPMETSA-N 0 0 448.644 3.735 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](C)(O)CO2 ZINC000118937046 571846538 /nfs/dbraw/zinc/84/65/38/571846538.db2.gz ILVZNZHXRYGRGV-ZSBNYWIGSA-N 0 0 448.644 3.880 1 0 endogenous,in-man IHAFRN CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O ZINC000002934162 132259363 /nfs/dbraw/zinc/25/93/63/132259363.db2.gz JNUHJRKIOKTZCN-NRFANRHFSA-N 0 0 441.959 3.810 1 0 IHAFRN CC(=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1 ZINC000013441707 132346871 /nfs/dbraw/zinc/34/68/71/132346871.db2.gz IPBIOLGWJQNSAU-UHFFFAOYSA-N 0 0 447.491 3.830 1 0 IHAFRN CCN(CC)C(=O)CSc1nc2c(sc(=S)n2CC)c(=O)n1-c1ccccc1 ZINC000000756710 562919159 /nfs/dbraw/zinc/91/91/59/562919159.db2.gz MBWQEUSBFQYPEZ-UHFFFAOYSA-N 0 0 434.612 3.959 3 0 IHAFRN O=C(CSc1nnc2n1c1ccccc1c(=O)n2C1CCCC1)N1CCCCCC1 ZINC000001331556 562921300 /nfs/dbraw/zinc/92/13/00/562921300.db2.gz VRERRRRVEGQDFG-UHFFFAOYSA-N 0 0 425.558 3.654 3 0 IHAFRN COc1ccc(-n2ncc3c2ncnc3SCC(=O)N2c3ccccc3C[C@H]2C)cc1 ZINC000001346569 562921322 /nfs/dbraw/zinc/92/13/22/562921322.db2.gz HCKDXWVTGCESGT-OAHLLOKOSA-N 0 0 431.521 3.894 1 0 IHAFRN COc1ccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 ZINC000003956333 562939964 /nfs/dbraw/zinc/93/99/64/562939964.db2.gz SIVNUUNOTWPMNY-UHFFFAOYSA-N 0 0 443.569 3.794 1 0 IHAFRN CC(=O)O[C@H]1CCN(C(=O)c2ccccc2)C[C@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 ZINC000005848398 562945161 /nfs/dbraw/zinc/94/51/61/562945161.db2.gz ROTFTJCCHAVTKC-GGAORHGYSA-N 0 0 448.519 3.852 1 0 IHAFRN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)Nc4nn(S(C)(=O)=O)cc4C[C@@H]32)C1 ZINC000006004518 562945661 /nfs/dbraw/zinc/94/56/61/562945661.db2.gz 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443.569 3.794 1 0 IHAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2C[C@@H]1C ZINC000004035416 562941118 /nfs/dbraw/zinc/94/11/18/562941118.db2.gz VUYZMMKGMLGODL-KRWDZBQOSA-N 0 0 432.586 3.545 3 0 IHAFRN CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2C[C@H]1C ZINC000004035417 562941151 /nfs/dbraw/zinc/94/11/51/562941151.db2.gz VUYZMMKGMLGODL-QGZVFWFLSA-N 0 0 432.586 3.545 3 0 IHAFRN O=c1c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1 ZINC000004238344 562942849 /nfs/dbraw/zinc/94/28/49/562942849.db2.gz TYZHNEOHPTWTBO-HXUWFJFHSA-N 0 0 428.492 3.943 1 0 IHAFRN CC1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)CC1 ZINC000005055456 562943784 /nfs/dbraw/zinc/94/37/84/562943784.db2.gz OMNSZWLLJYNPIG-UHFFFAOYSA-N 0 0 429.586 3.578 3 0 IHAFRN O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000005924730 562945452 /nfs/dbraw/zinc/94/54/52/562945452.db2.gz DWHYSHPLGNQIKP-IRXDYDNUSA-N 0 0 431.275 3.576 1 0 IHAFRN CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 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GLVANOCJUJOCDD-UHFFFAOYSA-N 0 0 434.321 3.615 1 0 IHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(CCc3ccccc3)=NO2)cc1 ZINC000013489878 562990052 /nfs/dbraw/zinc/99/00/52/562990052.db2.gz HPZCGLBBALBXSW-QFIPXVFZSA-N 0 0 449.532 3.717 1 0 IHAFRN O=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000013571073 562994386 /nfs/dbraw/zinc/99/43/86/562994386.db2.gz XQSSDKFOXDJRCX-UHFFFAOYSA-N 0 0 445.450 3.676 3 0 IHAFRN O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1 ZINC000013634879 562998166 /nfs/dbraw/zinc/99/81/66/562998166.db2.gz GINKLZAFBDMIBU-GAJHUEQPSA-N 0 0 435.476 3.935 3 0 IHAFRN CCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013734606 563002202 /nfs/dbraw/zinc/00/22/02/563002202.db2.gz SPLZVIWJVWAWDZ-UHFFFAOYSA-N 0 0 425.496 3.674 1 0 IHAFRN COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C)cc2)c2ccccn2)CC1 ZINC000013739995 563002983 /nfs/dbraw/zinc/00/29/83/563002983.db2.gz IFXNLSMJXGZVMR-UHFFFAOYSA-N 0 0 430.552 3.868 1 0 IHAFRN NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1 ZINC000013762118 563005374 /nfs/dbraw/zinc/00/53/74/563005374.db2.gz DHRWMANEHKIRBS-UHFFFAOYSA-N 0 0 446.248 3.968 1 0 IHAFRN O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1)c1ccccc1 ZINC000013764185 563005511 /nfs/dbraw/zinc/00/55/11/563005511.db2.gz CMUOXPNQSSULRS-UHFFFAOYSA-N 0 0 426.523 3.902 1 0 IHAFRN CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1 ZINC000013779666 563006238 /nfs/dbraw/zinc/00/62/38/563006238.db2.gz NBXLYJYHAMUDKN-UHFFFAOYSA-N 0 0 435.568 3.949 1 0 IHAFRN CCOC(=O)[C@@H](CCCCn1cnc2c1NC=NC[C@H]2O)c1cccc(Br)c1 ZINC000013807351 563008622 /nfs/dbraw/zinc/00/86/22/563008622.db2.gz JKIUINOMGZZBEO-DLBZAZTESA-N 0 0 449.349 3.650 1 0 IHAFRN COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c21 ZINC000013817365 563009584 /nfs/dbraw/zinc/00/95/84/563009584.db2.gz VQGDMQICNRCQEH-VAQLEPBLSA-N 0 0 439.600 3.927 1 0 IHAFRN CCC/C=C1/CCCO[C@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 ZINC000013828993 563010936 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COC(=O)Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1 ZINC000064513585 563154190 /nfs/dbraw/zinc/15/41/90/563154190.db2.gz XSLCJMUOZJKKRX-UHFFFAOYSA-N 0 0 425.872 3.910 1 0 IHAFRN Cc1cccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)n1 ZINC000064513446 563154197 /nfs/dbraw/zinc/15/41/97/563154197.db2.gz HJCLDZGYOWYDHK-AWEZNQCLSA-N 0 0 426.826 3.619 1 0 IHAFRN COc1cc(C(=O)c2ccc(-c3ccc(O)cc3)cc2-n2cncn2)cc(OC)c1OC ZINC000064553057 563155785 /nfs/dbraw/zinc/15/57/85/563155785.db2.gz NEDXMHKFQGZYBU-UHFFFAOYSA-N 0 0 431.448 3.897 1 0 IHAFRN Cc1nc(-c2nc3ccccc3n2Cc2ccccc2)sc1C(=O)N1CCN(C)CC1 ZINC000066079014 563157847 /nfs/dbraw/zinc/15/78/47/563157847.db2.gz VFWPJZSEJXAONA-UHFFFAOYSA-N 0 0 431.565 3.904 1 0 IHAFRN O=C1NC(=O)C(c2cc(N3CCOCC3)ccc2C(F)(F)F)=C1c1c[nH]c2ccccc21 ZINC000066104082 563158673 /nfs/dbraw/zinc/15/86/73/563158673.db2.gz DPLZZZQSNRTCJY-UHFFFAOYSA-N 0 0 441.409 3.591 1 0 IHAFRN Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1 ZINC000071316444 563161958 /nfs/dbraw/zinc/16/19/58/563161958.db2.gz MCJWRJDZKQWIDL-UHFFFAOYSA-N 0 0 445.447 3.677 1 0 IHAFRN COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccccc5O4)ccc3O[C@@H]2CO)ccc1O ZINC000071319446 563162269 /nfs/dbraw/zinc/16/22/69/563162269.db2.gz JSHOVYZEPZPJOC-GPUOULLFSA-N 0 0 434.444 3.981 1 0 IHAFRN O=S(=O)(CC1=NCCO1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 ZINC000072119939 563163807 /nfs/dbraw/zinc/16/38/07/563163807.db2.gz CEYJTISFKDEKIP-RTBURBONSA-N 0 0 439.320 3.681 1 0 IHAFRN COc1ccc2nc(C)cc(N3C[C@H](CNC(=O)c4ccc(Cl)cc4)OC3=O)c2c1 ZINC000072120035 563163843 /nfs/dbraw/zinc/16/38/43/563163843.db2.gz OZFQMFWQZAWEPR-KRWDZBQOSA-N 0 0 425.872 3.960 1 0 IHAFRN O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F ZINC000072181313 563167162 /nfs/dbraw/zinc/16/71/62/563167162.db2.gz YDXPWQSZVREYAP-UHFFFAOYSA-N 0 0 448.373 3.788 1 0 IHAFRN O=C(Nc1c(F)cccc1F)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O ZINC000073196230 563169898 /nfs/dbraw/zinc/16/98/98/563169898.db2.gz RWQXQRRRENGJOD-UHFFFAOYSA-N 0 0 443.356 3.959 1 0 IHAFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cn(C(=O)CNc2ccccc2)c2ccccc12 ZINC000073225004 563171171 /nfs/dbraw/zinc/17/11/71/563171171.db2.gz KISJLLMSMLIFIW-QFIPXVFZSA-N 0 0 448.548 3.750 1 0 IHAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(-c3ccc(F)cc3)n(C)c(=O)c21 ZINC000084709402 563177221 /nfs/dbraw/zinc/17/72/21/563177221.db2.gz PYCJOKNTDGUDCY-UHFFFAOYSA-N 0 0 435.430 3.817 1 0 IHAFRN Cc1c(Br)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565683 563183322 /nfs/dbraw/zinc/18/33/22/563183322.db2.gz TWVVVARLHQOWJV-UHFFFAOYSA-N 0 0 425.685 3.925 1 0 IHAFRN O=C1c2ccccc2[C@H](c2nnnn2Cc2ccccc2)N1CCc1c[nH]c2ccccc12 ZINC000095568172 563183838 /nfs/dbraw/zinc/18/38/38/563183838.db2.gz OYFBMICTOHRKIS-XMMPIXPASA-N 0 0 434.503 3.991 3 0 IHAFRN CCCCNC(=O)N1Cc2c(NC(=O)c3ccccc3)nn(C(=O)c3ccccc3)c2C1 ZINC000095573739 563185174 /nfs/dbraw/zinc/18/51/74/563185174.db2.gz IWPMPCFUGHLHGL-UHFFFAOYSA-N 0 0 431.496 3.649 1 0 IHAFRN O=C(N[C@@H]1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F ZINC000095581744 563187695 /nfs/dbraw/zinc/18/76/95/563187695.db2.gz UNPGYBTZVNFXBS-OAQYLSRUSA-N 0 0 427.435 3.711 1 0 IHAFRN CC(=O)Nc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn21 ZINC000095585147 563188745 /nfs/dbraw/zinc/18/87/45/563188745.db2.gz XUHURDPMQZDEOC-UHFFFAOYSA-N 0 0 447.461 3.751 1 0 IHAFRN O=S(=O)(c1nnn2c3ccsc3c(N3CCCCC3)nc12)c1cccc(Cl)c1 ZINC000095594367 563191047 /nfs/dbraw/zinc/19/10/47/563191047.db2.gz AQHXUSOAMFAKPQ-UHFFFAOYSA-N 0 0 433.946 3.816 1 0 IHAFRN CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1 ZINC000095597227 563191790 /nfs/dbraw/zinc/19/17/90/563191790.db2.gz LAWDPDZBMWSSLX-UHFFFAOYSA-N 0 0 448.489 3.839 1 0 IHAFRN O=C(Nc1ccc(F)cc1)[C@H](c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1 ZINC000095599549 563192398 /nfs/dbraw/zinc/19/23/98/563192398.db2.gz KKSODMRHOVJXKS-NRFANRHFSA-N 0 0 425.435 3.696 3 0 IHAFRN O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccc(F)cc1 ZINC000095600924 563192710 /nfs/dbraw/zinc/19/27/10/563192710.db2.gz LBPYDPAJVXXFQE-CUYJMHBOSA-N 0 0 445.494 3.776 1 0 IHAFRN Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC(C)C)C(=O)Nc1nccs1 ZINC000095604478 563193734 /nfs/dbraw/zinc/19/37/34/563193734.db2.gz QTOXAGVEUWUAJL-KRWDZBQOSA-N 0 0 437.587 3.555 1 0 IHAFRN COc1cc(/C=C/c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC ZINC000096284424 563197296 /nfs/dbraw/zinc/19/72/96/563197296.db2.gz GYJROTXLCBBVRP-BQYQJAHWSA-N 0 0 428.441 3.959 1 0 IHAFRN Cc1ccc(N2CCN(C(=S)SCc3ccc4nc(N)nc(N)c4c3)CC2)c(C)c1 ZINC000096928677 563198402 /nfs/dbraw/zinc/19/84/02/563198402.db2.gz UJOYYBZWUTTZSM-UHFFFAOYSA-N 0 0 438.626 3.751 1 0 IHAFRN O=C([O-])[C@H]1[C@@H]2CCC[N@@H+]2[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)NCc1ccccc1 ZINC000096941626 563200243 /nfs/dbraw/zinc/20/02/43/563200243.db2.gz QHJMKNLSPGCRCL-MUGJNUQGSA-N 0 0 443.341 3.602 1 0 IHAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](C)(O)CO2 ZINC000118937047 571846671 /nfs/dbraw/zinc/84/66/71/571846671.db2.gz ILVZNZHXRYGRGV-PFFRXFHOSA-N 0 0 448.644 3.880 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000257421661 571859614 /nfs/dbraw/zinc/85/96/14/571859614.db2.gz FYRLHXNMINIDCB-HUGFSNEDSA-N 0 0 448.644 3.735 1 0 endogenous,in-man IHAFRN O=C1C[C@@H](c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F ZINC000101029900 581100953 /nfs/dbraw/zinc/10/09/53/581100953.db2.gz KRKQZVWWDLJDAN-IBGZPJMESA-N 0 0 427.435 3.700 1 0 IHAFRN CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 ZINC000084602267 291365310 /nfs/dbraw/zinc/36/53/10/291365310.db2.gz GACOFEKSDCOVMV-RRYXBOBMSA-N 0 0 442.552 3.765 1 0 biogenic,in-vitro IHAFRN Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c43)CCCC5)CC2)c1 ZINC000001332476 132242438 /nfs/dbraw/zinc/24/24/38/132242438.db2.gz GBBFDWPPCQLGGT-UHFFFAOYSA-N 0 0 436.581 3.915 1 0 IHAFRN COCCNC(=O)[C@]1(N2C[C@@H](CC(C)C)CC2=O)CC[C@H]2Cc3ccccc3C[C@@H]2C1 ZINC000033436045 523921443 /nfs/dbraw/zinc/92/14/43/523921443.db2.gz GJOFMVSIWOKGKD-AHMOOEFLSA-N 0 0 426.601 3.598 2 0 IHAFRN Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C ZINC000000581901 562918209 /nfs/dbraw/zinc/91/82/09/562918209.db2.gz PJUIHPOKHRKRJO-UHFFFAOYSA-N 0 0 436.934 3.983 1 0 IHAFRN CS(=O)(=O)N1CCC2(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000003955776 562939863 /nfs/dbraw/zinc/93/98/63/562939863.db2.gz PWUYPQVWGKUAES-UHFFFAOYSA-N 0 0 430.414 3.582 1 0 IHAFRN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2oc1C(=O)NCc1cccnc1 ZINC000004762541 562943532 /nfs/dbraw/zinc/94/35/32/562943532.db2.gz KLMMAKNMYZDQAM-HZPDHXFCSA-N 0 0 441.553 3.733 3 0 IHAFRN COc1cc([C@H]2Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3O[C@@H]2CO)ccc1O ZINC000005833587 562944905 /nfs/dbraw/zinc/94/49/05/562944905.db2.gz FECLWLKPCOCFKF-FYYLOGMGSA-N 0 0 448.427 3.753 1 0 IHAFRN O=C(c1ccco1)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)CC1 ZINC000006577421 562947598 /nfs/dbraw/zinc/94/75/98/562947598.db2.gz QCXLWRIYGBFHOG-UHFFFAOYSA-N 0 0 428.444 3.651 3 0 IHAFRN COC(=O)CCCCCN1C(=O)N[C@@H](CC2CC2)C(C(=O)OCc2ccccc2)=C1C ZINC000007992696 562948766 /nfs/dbraw/zinc/94/87/66/562948766.db2.gz RGYWYKFZJVUVHX-FQEVSTJZSA-N 0 0 428.529 3.931 1 0 IHAFRN COc1c(C[S@](=O)c2nc3cscc3[nH]2)nccc1OCC(F)(F)C(F)(F)F ZINC000008462255 562949561 /nfs/dbraw/zinc/94/95/61/562949561.db2.gz JUIAFRKWFQYBKB-MUUNZHRXSA-N 0 0 441.403 3.912 1 0 IHAFRN COc1ccc(NC(=O)CN2c3ccccc3C(c3ccccc3)=N[C@H](C)C2=O)cc1OC ZINC000008595229 562953342 /nfs/dbraw/zinc/95/33/42/562953342.db2.gz GRKAGJIOEFVBEU-QGZVFWFLSA-N 0 0 443.503 3.915 1 0 IHAFRN COc1ccc(-n2nc(C(=O)N3CCC[C@@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000008595507 562953579 /nfs/dbraw/zinc/95/35/79/562953579.db2.gz LGJJVLUHDCQSAL-MRXNPFEDSA-N 0 0 430.508 3.758 1 0 IHAFRN COc1cc(NC(=O)Cn2c3c(c(C)nn3-c3ccc(C)cc3)c(C)cc2=O)cc(OC)c1 ZINC000008604474 562956366 /nfs/dbraw/zinc/95/63/66/562956366.db2.gz CETMACBWEAGRFY-UHFFFAOYSA-N 0 0 446.507 3.768 1 0 IHAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000008661405 562960353 /nfs/dbraw/zinc/96/03/53/562960353.db2.gz UDCYITGIXRSUOO-RPWUZVMVSA-N 0 0 426.472 3.933 3 0 IHAFRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008681647 562961697 /nfs/dbraw/zinc/96/16/97/562961697.db2.gz ZGSRADNVNCTCOP-FSSLXQGDSA-N 0 0 446.584 3.943 1 0 IHAFRN CCOc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1 ZINC000009393138 562969935 /nfs/dbraw/zinc/96/99/35/562969935.db2.gz DKWOOOLYNBMLEF-UHFFFAOYSA-N 0 0 431.492 3.696 3 0 IHAFRN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2nccn2-c2ccc(OC)cc2)CC1 ZINC000012307119 562981068 /nfs/dbraw/zinc/98/10/68/562981068.db2.gz KWSUBPVPYNGAGY-QFIPXVFZSA-N 0 0 441.572 3.985 3 0 IHAFRN COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC ZINC000012479201 562982356 /nfs/dbraw/zinc/98/23/56/562982356.db2.gz KWQDJKWNJDAORQ-HNNXBMFYSA-N 0 0 429.416 3.523 3 0 IHAFRN c1ccc2nc(SCc3cccc(-c4nnn(CCCCc5nn[nH]n5)n4)c3)ccc2c1 ZINC000013452753 562987537 /nfs/dbraw/zinc/98/75/37/562987537.db2.gz BXEWUXUWTWKVRY-UHFFFAOYSA-N 0 0 443.540 3.717 1 0 IHAFRN CCCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc43)CC2)cc1 ZINC000013474777 562988725 /nfs/dbraw/zinc/98/87/25/562988725.db2.gz XFVIMVGACQCBHK-UHFFFAOYSA-N 0 0 435.528 3.954 1 0 IHAFRN O=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)O1 ZINC000013558356 562993624 /nfs/dbraw/zinc/99/36/24/562993624.db2.gz ZVZCDWSXUYCHNG-IEBWSBKVSA-N 0 0 425.428 3.699 1 0 IHAFRN CCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000013560479 562994159 /nfs/dbraw/zinc/99/41/59/562994159.db2.gz UWAQYVMBBMJVFB-UHFFFAOYSA-N 0 0 442.556 3.746 1 0 IHAFRN CS(=O)(=O)Nc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O ZINC000013587132 562995538 /nfs/dbraw/zinc/99/55/38/562995538.db2.gz ZCSCQIUUPUXRBO-UHFFFAOYSA-N 0 0 432.807 3.944 1 0 IHAFRN NC(=[NH2+])Nc1ccc(C(=O)Nc2cccc(S[C@H](CC(=O)[O-])c3cccnc3)c2)cc1 ZINC000013589307 562996301 /nfs/dbraw/zinc/99/63/01/562996301.db2.gz LWSIRIQZIFRXQK-LJQANCHMSA-N 0 0 435.509 3.947 1 0 IHAFRN NC(=[NH2+])Nc1ccc(C(=O)Nc2cccc(S[C@@H](CC(=O)[O-])c3cccnc3)c2)cc1 ZINC000013589306 562996305 /nfs/dbraw/zinc/99/63/05/562996305.db2.gz LWSIRIQZIFRXQK-IBGZPJMESA-N 0 0 435.509 3.947 1 0 IHAFRN Cn1cc(C(=O)NOCC2CC2)c(Nc2ccc(Br)cc2F)c(Cl)c1=O ZINC000013679330 563000824 /nfs/dbraw/zinc/00/08/24/563000824.db2.gz NYYZLJCJRMMYJA-UHFFFAOYSA-N 0 0 444.688 3.755 1 0 IHAFRN O=C([O-])[C@H](Cc1ccc(OCCCC2CC[NH2+]CC2)cc1)NC(=O)OCc1ccccc1 ZINC000013738110 563002824 /nfs/dbraw/zinc/00/28/24/563002824.db2.gz LNURPKGGIDLTMV-QHCPKHFHSA-N 0 0 440.540 3.767 1 0 IHAFRN CCCN(C)C(=O)C[N@@H+]1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760917 563004973 /nfs/dbraw/zinc/00/49/73/563004973.db2.gz WXIFZSHSUIUWLJ-YSZBQJHXSA-N 0 0 446.494 3.683 1 0 IHAFRN COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)N(C)C3=O ZINC000013796713 563007455 /nfs/dbraw/zinc/00/74/55/563007455.db2.gz SPMFHVUFODYCPG-UHFFFAOYSA-N 0 0 437.448 3.776 1 0 IHAFRN COc1cccc(C)c1NC(=O)[C@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 ZINC000013831768 563011202 /nfs/dbraw/zinc/01/12/02/563011202.db2.gz ANXKDGPGSPLLQK-HSZRJFAPSA-N 0 0 432.476 3.657 1 0 IHAFRN CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NCc1cccc(Br)c1 ZINC000013834637 563012068 /nfs/dbraw/zinc/01/20/68/563012068.db2.gz TXTSLHCNXKTEFF-MRXNPFEDSA-N 0 0 445.365 3.743 1 0 IHAFRN CCn1c(S[C@@H](C)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O ZINC000017217458 563021741 /nfs/dbraw/zinc/02/17/41/563021741.db2.gz XBPAWLOIOIZXJC-INIZCTEOSA-N 0 0 448.548 3.578 1 0 IHAFRN CC1(C)C(=O)c2ccccc2O[C@H]1N1CCN([C@H]2Oc3ccccc3C(=O)C2(C)C)CC1 ZINC000023478209 563027261 /nfs/dbraw/zinc/02/72/61/563027261.db2.gz VGPSSCZRBLRGAG-PSWAGMNNSA-N 0 0 434.536 3.859 1 0 IHAFRN CCC1(CC)C(=O)N(COC(=O)Nc2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000026008259 563028384 /nfs/dbraw/zinc/02/83/84/563028384.db2.gz VDQQCOXLEKWZIB-FQEVSTJZSA-N 0 0 446.525 3.650 1 0 IHAFRN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2nc[nH]n2)cc1 ZINC000026277967 563030576 /nfs/dbraw/zinc/03/05/76/563030576.db2.gz OKQDPFSCOZAPNV-UHFFFAOYSA-N 0 0 432.521 3.556 1 0 IHAFRN NC(=O)C1(NC(=O)CCCOc2cc(Cl)c(Cl)cc2Cl)Cc2ccccc2C1 ZINC000026381982 563031452 /nfs/dbraw/zinc/03/14/52/563031452.db2.gz UWDCYPCDOYAALB-UHFFFAOYSA-N 0 0 441.742 3.945 1 0 IHAFRN CCCC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(C)cn12 ZINC000026386635 563031618 /nfs/dbraw/zinc/03/16/18/563031618.db2.gz PCEISYOWIKYGIT-LEWJYISDSA-N 0 0 429.609 3.934 1 0 IHAFRN CN1Cc2cccnc2[C@H](N2CCN(C(=O)Cc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000026506407 563032975 /nfs/dbraw/zinc/03/29/75/563032975.db2.gz UPAXVBQVDHBZJD-RUZDIDTESA-N 0 0 447.970 3.556 1 0 IHAFRN COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCCCc1ccccc1 ZINC000026580230 563034183 /nfs/dbraw/zinc/03/41/83/563034183.db2.gz KNPLJGMVILBNGV-IFKNKGKISA-N 0 0 430.585 3.964 1 0 IHAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 ZINC000026664358 563035123 /nfs/dbraw/zinc/03/51/23/563035123.db2.gz WGUUXNKDQWKRFB-QGZVFWFLSA-N 0 0 429.325 3.807 1 0 IHAFRN O=C1NC(=O)[C@@H](Cc2ccc(OCc3nc4cccnc4n3-c3ccccc3)cc2)S1 ZINC000026835055 563037378 /nfs/dbraw/zinc/03/73/78/563037378.db2.gz LKUVVODKVVKSRI-LJQANCHMSA-N 0 0 430.489 3.894 1 0 IHAFRN CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12 ZINC000026945687 563038053 /nfs/dbraw/zinc/03/80/53/563038053.db2.gz DOTYNYOUUZXEMK-AOHZBQACSA-N 0 0 426.520 3.841 1 0 IHAFRN CN(CCc1ccccc1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1 ZINC000026981968 563038488 /nfs/dbraw/zinc/03/84/88/563038488.db2.gz VKKPJYXECVYOOR-UHFFFAOYSA-N 0 0 440.301 3.649 1 0 IHAFRN CC(C)[C@@H]1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000026992936 563038817 /nfs/dbraw/zinc/03/88/17/563038817.db2.gz BNJVXPHUCHCJOE-NSHDSACASA-N 0 0 432.325 3.990 1 0 IHAFRN [NH3+][C@@H](Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]c3)c2)c(Cl)c1)C(=O)[O-] ZINC000026996677 563038932 /nfs/dbraw/zinc/03/89/32/563038932.db2.gz RTUHLGJHVFMZPW-KRWDZBQOSA-N 0 0 449.290 3.725 1 0 IHAFRN O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)O ZINC000028378061 563053939 /nfs/dbraw/zinc/05/39/39/563053939.db2.gz JFBHRNTXLLJIBS-UHFFFAOYSA-N 0 0 431.819 3.976 1 0 IHAFRN COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@@H]2C(=O)c2cccc3ccccc32)cc(OC)c1OC ZINC000028381193 563054063 /nfs/dbraw/zinc/05/40/63/563054063.db2.gz LGOKFFMHRVCNOX-VLCRHTCISA-N 0 0 436.460 3.571 1 0 IHAFRN Nc1nc2c(ncn2Cc2ccccc2CS(=O)(=O)c2ccccc2)c(-c2ccco2)n1 ZINC000028523062 563056197 /nfs/dbraw/zinc/05/61/97/563056197.db2.gz LZFWVIFXSFJRRE-UHFFFAOYSA-N 0 0 445.504 3.691 1 0 IHAFRN COc1cccc2c1Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2 ZINC000028564457 563057816 /nfs/dbraw/zinc/05/78/16/563057816.db2.gz RLALGYZYMCYTDE-UHFFFAOYSA-N 0 0 441.451 3.989 1 0 IHAFRN COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2 ZINC000028564565 563057838 /nfs/dbraw/zinc/05/78/38/563057838.db2.gz DVAGSBYMQCUQPK-UHFFFAOYSA-N 0 0 441.451 3.989 1 0 IHAFRN O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cl)c1ccc(-n2ccccc2=O)cc1 ZINC000028822858 563065829 /nfs/dbraw/zinc/06/58/29/563065829.db2.gz MJZVCWSRPLTGLW-LEWJYISDSA-N 0 0 435.911 3.572 1 0 IHAFRN C[C@H]1C[N@H+](CCC(=O)N[C@@H](CC2CCCCC2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126547 563074635 /nfs/dbraw/zinc/07/46/35/563074635.db2.gz DSBWZVBDMGPVLK-KDSXSNECSA-N 0 0 430.589 3.922 1 0 IHAFRN CCCCn1cnc2c1nc(N)nc2NCc1ccc(C(=O)Nc2ccccc2N)cc1 ZINC000029127866 563075039 /nfs/dbraw/zinc/07/50/39/563075039.db2.gz UFBIQEAFJOHPCC-UHFFFAOYSA-N 0 0 430.516 3.655 1 0 IHAFRN CS(=O)(=O)c1ccc(-c2nc([S@@](=O)Cc3ccccc3)cc(C(F)(F)F)n2)cc1 ZINC000029132827 563075812 /nfs/dbraw/zinc/07/58/12/563075812.db2.gz PTZIKSYGOJOODQ-MUUNZHRXSA-N 0 0 440.468 3.874 1 0 IHAFRN CCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000029320710 563077808 /nfs/dbraw/zinc/07/78/08/563077808.db2.gz FODTVNSRDGZPEK-UHFFFAOYSA-N 0 0 432.511 3.642 1 0 IHAFRN C[S@@](=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000029398714 563079293 /nfs/dbraw/zinc/07/92/93/563079293.db2.gz QWKRZQLPMYYXQN-MHZLTWQESA-N 0 0 428.457 3.699 1 0 IHAFRN Cc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000033999246 563085223 /nfs/dbraw/zinc/08/52/23/563085223.db2.gz HMGPWWPSOISDKM-UHFFFAOYSA-N 0 0 449.526 3.981 1 0 IHAFRN COc1cc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC ZINC000036338693 563093033 /nfs/dbraw/zinc/09/30/33/563093033.db2.gz CUYARGQDZDCBCV-PKNBQFBNSA-N 0 0 434.496 3.954 1 0 IHAFRN CCOP(=O)(OCC)c1ccc(-c2nc3c(ncnc3N)n2CCc2ccccc2)o1 ZINC000040411887 563101823 /nfs/dbraw/zinc/10/18/23/563101823.db2.gz VJLQVDZSAKUJMO-UHFFFAOYSA-N 0 0 441.428 3.803 1 0 IHAFRN Cc1ccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1 ZINC000040877912 563109590 /nfs/dbraw/zinc/10/95/90/563109590.db2.gz CZXVYVCUZAFFAB-XMMPIXPASA-N 0 0 431.515 3.968 1 0 IHAFRN COc1ccc(/C=C2/C[C@](CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1 ZINC000040892393 563110092 /nfs/dbraw/zinc/11/00/92/563110092.db2.gz SWFSVQVZKSYKNO-IXMGXUHHSA-N 0 0 436.382 3.632 1 0 IHAFRN O=C([C@@H]1CCc2c(Cl)cc(OCc3cc(F)cc(F)c3F)c(=O)n21)N1CCCC1 ZINC000040917785 563111609 /nfs/dbraw/zinc/11/16/09/563111609.db2.gz KWINAATXZQRIIS-INIZCTEOSA-N 0 0 426.822 3.608 1 0 IHAFRN CC(C)(C)c1ccc2c(c1)C(=CNCc1cc(=O)c(-c3ccccc3)c[nH]1)C(=O)NC2=O ZINC000040918282 563111799 /nfs/dbraw/zinc/11/17/99/563111799.db2.gz SINBAVMVYAQOKD-HMAPJEAMSA-N 0 0 427.504 3.740 1 0 IHAFRN CC(C)[C@@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 ZINC000040918976 563111963 /nfs/dbraw/zinc/11/19/63/563111963.db2.gz RHAGDGBYHUBFSA-HUROMRQRSA-N 0 0 433.596 3.790 1 0 IHAFRN COc1cccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1 ZINC000040934120 563112395 /nfs/dbraw/zinc/11/23/95/563112395.db2.gz LEAVYRRAEOVUSU-XMMPIXPASA-N 0 0 447.514 3.669 1 0 IHAFRN O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc21 ZINC000043011517 563116567 /nfs/dbraw/zinc/11/65/67/563116567.db2.gz ZXOKHTSAKAOOLZ-UHFFFAOYSA-N 0 0 442.796 3.986 1 0 IHAFRN O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1 ZINC000043067973 563117920 /nfs/dbraw/zinc/11/79/20/563117920.db2.gz ANODLIRPAIZPAR-UHFFFAOYSA-N 0 0 438.446 3.868 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000043118348 563118663 /nfs/dbraw/zinc/11/86/63/563118663.db2.gz UHVYQXVESKIWOH-ILBGXUMGSA-N 0 0 438.524 3.600 1 0 IHAFRN COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000043200788 563119446 /nfs/dbraw/zinc/11/94/46/563119446.db2.gz ADVSCLOHXCBWQC-KWSQCTBMSA-N 0 0 448.498 3.997 1 0 IHAFRN Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 ZINC000045258151 563127472 /nfs/dbraw/zinc/12/74/72/563127472.db2.gz LEZLIAHSOVEHCJ-HXUWFJFHSA-N 0 0 429.480 3.693 1 0 IHAFRN CC(C)C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 ZINC000045287664 563128474 /nfs/dbraw/zinc/12/84/74/563128474.db2.gz WSCMWUHPGDJGCX-GOSISDBHSA-N 0 0 435.499 3.889 1 0 IHAFRN CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2ccncc2)C1 ZINC000045288698 563128615 /nfs/dbraw/zinc/12/86/15/563128615.db2.gz JNHBAFRNPAUMRQ-VGOFRKELSA-N 0 0 429.524 3.903 1 0 IHAFRN CCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1 ZINC000045356003 563132614 /nfs/dbraw/zinc/13/26/14/563132614.db2.gz PKYCWXNAXYVVNH-UYRXBGFRSA-N 0 0 426.538 3.895 1 0 IHAFRN COc1cc([C@@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC ZINC000045496276 563134415 /nfs/dbraw/zinc/13/44/15/563134415.db2.gz WTUIFFXUOLBGHP-KRWDZBQOSA-N 0 0 447.237 3.530 1 0 IHAFRN Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cn[nH]c4)ccc2O3)cc2c[nH]nc21 ZINC000049068925 563137595 /nfs/dbraw/zinc/13/75/95/563137595.db2.gz UUPNUZRKNKZIHU-UHFFFAOYSA-N 0 0 441.491 3.902 1 0 IHAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)cc1 ZINC000061905527 563148401 /nfs/dbraw/zinc/14/84/01/563148401.db2.gz IMFXGMSHQCAIDV-DEOSSOPVSA-N 0 0 431.448 3.768 3 0 IHAFRN CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 ZINC000061906447 563148563 /nfs/dbraw/zinc/14/85/63/563148563.db2.gz IVSOLYVDOXZPGM-QFIPXVFZSA-N 0 0 446.507 3.930 3 0 IHAFRN O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1 ZINC000061907441 563148795 /nfs/dbraw/zinc/14/87/95/563148795.db2.gz IWPQGDVBXGLROO-QGZVFWFLSA-N 0 0 431.539 3.582 3 0 IHAFRN COc1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc(N(C)C)cc3)O2)cc1OC ZINC000061925849 563149808 /nfs/dbraw/zinc/14/98/08/563149808.db2.gz OAFHHCHOOWIILW-AREMUKBSSA-N 0 0 447.535 3.842 3 0 IHAFRN COc1ccc(NC(=O)[C@H]2Cc3c(nccc3-c3cccc(NC(C)=O)c3)O2)cc1OC ZINC000061927136 563150131 /nfs/dbraw/zinc/15/01/31/563150131.db2.gz SOTHFNUQZFMXDA-JOCHJYFZSA-N 0 0 433.464 3.666 3 0 IHAFRN CCOC(=O)C(=O)N(C)c1c(CC)nc2c(OCc3ccc(OC(F)F)cc3)cccn21 ZINC000061927640 563150218 /nfs/dbraw/zinc/15/02/18/563150218.db2.gz NTSTUVZTBGBDOP-UHFFFAOYSA-N 0 0 447.438 3.603 3 0 IHAFRN C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(nccc2-c2ccc(C(N)=O)cc2)O1 ZINC000061928834 563150420 /nfs/dbraw/zinc/15/04/20/563150420.db2.gz CEOXXNOBVUILSL-QFIPXVFZSA-N 0 0 425.847 3.972 3 0 IHAFRN CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@H]1c1ccc(F)c(Cl)c1 ZINC000061958779 563151926 /nfs/dbraw/zinc/15/19/26/563151926.db2.gz DPOZKTGEDJWCLB-SFHVURJKSA-N 0 0 442.896 3.643 3 0 IHAFRN Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O ZINC000064245731 563152448 /nfs/dbraw/zinc/15/24/48/563152448.db2.gz CYSNCSFWMHJHCY-UHFFFAOYSA-N 0 0 447.445 3.536 1 0 IHAFRN CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4nccs4)ccc3C)c2c1C ZINC000064415812 563152887 /nfs/dbraw/zinc/15/28/87/563152887.db2.gz JRCZEZHRERRTRM-UHFFFAOYSA-N 0 0 435.513 3.548 1 0 IHAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C(CCO)CCO ZINC000064527471 563154471 /nfs/dbraw/zinc/15/44/71/563154471.db2.gz JSQUBXDUKQGTCV-UHFFFAOYSA-N 0 0 444.532 3.737 1 0 IHAFRN NC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)cc1C(F)(F)F)CCCC2 ZINC000064539616 563155074 /nfs/dbraw/zinc/15/50/74/563155074.db2.gz BALHXAIETSOZPO-UHFFFAOYSA-N 0 0 440.369 3.599 1 0 IHAFRN Cc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1 ZINC000064559299 563155993 /nfs/dbraw/zinc/15/59/93/563155993.db2.gz OYNHLWUVQYFACV-UHFFFAOYSA-N 0 0 437.521 3.672 1 0 IHAFRN CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncc(C)s4)ccc3C)c2c1C ZINC000064746475 563156799 /nfs/dbraw/zinc/15/67/99/563156799.db2.gz OMHJGTNHFKDJLB-UHFFFAOYSA-N 0 0 449.540 3.857 1 0 IHAFRN COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000066111533 563158837 /nfs/dbraw/zinc/15/88/37/563158837.db2.gz UFQYZHJMQICZRT-UHFFFAOYSA-N 0 0 432.459 3.637 1 0 IHAFRN C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 ZINC000066148471 563159619 /nfs/dbraw/zinc/15/96/19/563159619.db2.gz OXIXSNXQOJMFHN-ZJMJOCHXSA-N 0 0 443.385 3.994 1 0 IHAFRN Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1 ZINC000071295228 563161575 /nfs/dbraw/zinc/16/15/75/563161575.db2.gz ZDPYBWXNXMKLOY-UHFFFAOYSA-N 0 0 442.932 3.948 1 0 IHAFRN Cc1[nH]nc2c1[C@H](c1cc(Br)cc(Br)c1)C1C(=O)OCC1=N2 ZINC000071295829 563161708 /nfs/dbraw/zinc/16/17/08/563161708.db2.gz MCNSAGOLQNFVQD-LBPRGKRZSA-N 0 0 425.080 3.611 1 0 IHAFRN COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccccc5O4)ccc3O[C@H]2CO)ccc1O ZINC000071319444 563162257 /nfs/dbraw/zinc/16/22/57/563162257.db2.gz JSHOVYZEPZPJOC-TUSQITKMSA-N 0 0 434.444 3.981 1 0 IHAFRN O=C1CCc2ccc(OCCCCN3CCN(c4cccc(F)c4Cl)CC3)nc2N1 ZINC000071329756 563162351 /nfs/dbraw/zinc/16/23/51/563162351.db2.gz NAMQSYKUAOZTKL-UHFFFAOYSA-N 0 0 432.927 3.740 1 0 IHAFRN O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 ZINC000072176765 563165799 /nfs/dbraw/zinc/16/57/99/563165799.db2.gz FCPAQYVBGTWYRV-AYOQOUSVSA-N 0 0 442.878 3.516 1 0 IHAFRN Cc1c(C(=O)c2ccccn2)cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c12 ZINC000072177400 563166036 /nfs/dbraw/zinc/16/60/36/563166036.db2.gz NJXNBUDANDQGAU-UHFFFAOYSA-N 0 0 426.480 3.608 1 0 IHAFRN CC1(C)C=Cc2cc([C@H](O)c3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc2O1 ZINC000072184207 563167787 /nfs/dbraw/zinc/16/77/87/563167787.db2.gz KWGZMYVXDSEOLN-DEOSSOPVSA-N 0 0 445.475 3.729 1 0 IHAFRN O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1 ZINC000082158315 563173975 /nfs/dbraw/zinc/17/39/75/563173975.db2.gz XRIKRFPDDQJDEV-UHFFFAOYSA-N 0 0 441.447 3.593 1 0 IHAFRN O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1 ZINC000084672169 563175477 /nfs/dbraw/zinc/17/54/77/563175477.db2.gz ASOXHYLKWBYUGP-UHFFFAOYSA-N 0 0 433.411 3.717 1 0 IHAFRN CCc1cc(Nc2nc(NCc3cc(-c4ccccn4)no3)ncc2Br)n[nH]1 ZINC000084730687 563178518 /nfs/dbraw/zinc/17/85/18/563178518.db2.gz OCTJJTONFVZCDV-UHFFFAOYSA-N 0 0 441.293 3.930 1 0 IHAFRN CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C ZINC000084733425 563178731 /nfs/dbraw/zinc/17/87/31/563178731.db2.gz KOXJQSYGFJCMKS-UHFFFAOYSA-N 0 0 438.475 3.628 1 0 IHAFRN COCCNC(=O)c1ccc2c(c1)/C(=C(/c1nc3ccccc3[nH]1)c1ccccc1)C(=O)N2 ZINC000084741611 563179170 /nfs/dbraw/zinc/17/91/70/563179170.db2.gz NAHZLQDLUYGRTF-FCQUAONHSA-N 0 0 438.487 3.850 1 0 IHAFRN O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(Cl)cccc1Cl ZINC000095562728 563182763 /nfs/dbraw/zinc/18/27/63/563182763.db2.gz QILQZWUQLFATGY-UHFFFAOYSA-N 0 0 441.336 3.852 1 0 IHAFRN Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)cn1 ZINC000095565588 563183304 /nfs/dbraw/zinc/18/33/04/563183304.db2.gz FKFZYYXETUZMDD-HNNXBMFYSA-N 0 0 426.826 3.619 1 0 IHAFRN C[C@@H]1CN(c2ccc(O)c([N-]S(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)[NH2+]1 ZINC000095598522 563192163 /nfs/dbraw/zinc/19/21/63/563192163.db2.gz HQWIZCGVCYYCAB-GASCZTMLSA-N 0 0 444.582 3.503 1 0 IHAFRN O=S1(=O)c2c(cccc2N2CCCCC2)O[C@H](COCc2ccccc2)CN1C1CC1 ZINC000095603015 563193355 /nfs/dbraw/zinc/19/33/55/563193355.db2.gz ZOVISYRGXURHHD-NRFANRHFSA-N 0 0 442.581 3.808 3 0 IHAFRN COC(=O)c1c(CNC(=O)c2cccnc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000096170231 563195557 /nfs/dbraw/zinc/19/55/57/563195557.db2.gz ZTWFZIXFGGSDIX-UHFFFAOYSA-N 0 0 447.878 3.756 1 0 IHAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936918 571845502 /nfs/dbraw/zinc/84/55/02/571845502.db2.gz BTSHHJQHTVNSLW-DCRFPLBISA-N 0 0 446.628 3.944 1 0 endogenous,in-man IHAFRN O=C(NC1CCCC1)[C@H](c1ccccn1)N(C(=O)[C@H]1CSC(=O)C1)c1ccc(F)cc1 ZINC000001328197 562921224 /nfs/dbraw/zinc/92/12/24/562921224.db2.gz LZADTHIOEYAMOE-VFNWGFHPSA-N 0 0 441.528 3.634 3 0 IHAFRN O=C(NC1CCCC1)[C@H](c1ccccn1)N(C(=O)[C@H]1CSC(=O)C1)c1cccc(F)c1 ZINC000001328263 562921246 /nfs/dbraw/zinc/92/12/46/562921246.db2.gz RYOVRVGSPOYVOZ-VFNWGFHPSA-N 0 0 441.528 3.634 3 0 IHAFRN O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)[C@@H]1CSC(=O)C1)c1cccc(F)c1 ZINC000001328260 562921272 /nfs/dbraw/zinc/92/12/72/562921272.db2.gz RYOVRVGSPOYVOZ-YCRPNKLZSA-N 0 0 441.528 3.634 3 0 IHAFRN CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000001542284 562922763 /nfs/dbraw/zinc/92/27/63/562922763.db2.gz YNUWDZOIKHYORM-LLVKDONJSA-N 0 0 441.425 3.628 1 0 IHAFRN COc1cc(Nc2nnc3n2S(=O)(=O)c2cc(C)c(Cl)cc2S3)cc(OC)c1 ZINC000001663283 562924432 /nfs/dbraw/zinc/92/44/32/562924432.db2.gz JTJKRUAONDGUQN-UHFFFAOYSA-N 0 0 438.918 3.702 1 0 IHAFRN O=c1c(Nc2ccccc2)cn(CCOc2ccccc2)c(=O)n1CCOc1ccccc1 ZINC000001861254 562925079 /nfs/dbraw/zinc/92/50/79/562925079.db2.gz XLNCLVDQZABSTJ-UHFFFAOYSA-N 0 0 443.503 3.912 1 0 IHAFRN CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1 ZINC000003046976 562932205 /nfs/dbraw/zinc/93/22/05/562932205.db2.gz QYUFUYCMLKOCMZ-UHFFFAOYSA-N 0 0 436.574 3.805 3 0 IHAFRN CCN(Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000003371639 562934994 /nfs/dbraw/zinc/93/49/94/562934994.db2.gz DDLNGISWVPCOGY-UHFFFAOYSA-N 0 0 444.322 3.568 3 0 IHAFRN CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC ZINC000003814709 562938560 /nfs/dbraw/zinc/93/85/60/562938560.db2.gz FDAUDEPTKJFWGY-UHFFFAOYSA-N 0 0 425.432 3.777 1 0 IHAFRN C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1 ZINC000004374433 562943131 /nfs/dbraw/zinc/94/31/31/562943131.db2.gz PSLMFSOEBNFDQW-LBPRGKRZSA-N 0 0 430.580 3.851 3 0 aggregator IHAFRN COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc2c1OCO2 ZINC000005663092 562944492 /nfs/dbraw/zinc/94/44/92/562944492.db2.gz DHWUVPPRBIJJKS-PBFVBANWSA-N 0 0 430.453 3.525 1 0 endogenous,in-man IHAFRN CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1 ZINC000008582619 562949661 /nfs/dbraw/zinc/94/96/61/562949661.db2.gz SUSOQPRNIKSEJR-UHFFFAOYSA-N 0 0 428.492 3.602 3 0 IHAFRN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)NCc3ccccc3)C1)nnc2C ZINC000008594612 562953061 /nfs/dbraw/zinc/95/30/61/562953061.db2.gz LJUDZHDNMYJPJU-NRFANRHFSA-N 0 0 440.551 3.965 1 0 IHAFRN Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1cc(C)cc(C)c1 ZINC000008596994 562953888 /nfs/dbraw/zinc/95/38/88/562953888.db2.gz XMTQMHJZQVWJHW-UHFFFAOYSA-N 0 0 441.553 3.728 1 0 IHAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000008661406 562960384 /nfs/dbraw/zinc/96/03/84/562960384.db2.gz UDCYITGIXRSUOO-DNQXCXABSA-N 0 0 426.472 3.933 3 0 IHAFRN CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009392120 562969841 /nfs/dbraw/zinc/96/98/41/562969841.db2.gz AVNCKBXNAQVSCG-IBGZPJMESA-N 0 0 427.457 3.782 3 0 IHAFRN COc1cccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccccc4)cc3c2)c1 ZINC000009610679 562974065 /nfs/dbraw/zinc/97/40/65/562974065.db2.gz WTMMZBYNEBHIDS-UHFFFAOYSA-N 0 0 435.457 3.887 1 0 IHAFRN CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1 ZINC000009838879 562977397 /nfs/dbraw/zinc/97/73/97/562977397.db2.gz IVNYXROHLTWWPW-UHFFFAOYSA-N 0 0 437.496 3.524 3 0 IHAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(Nc4ccccc4)n[nH]c2-3)C(=O)O1 ZINC000011524630 562978877 /nfs/dbraw/zinc/97/88/77/562978877.db2.gz DHYPFWCPDZIQAA-IBGZPJMESA-N 0 0 431.496 3.770 1 0 IHAFRN CN(C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)[C@@H]1CCOC1 ZINC000012131497 562980868 /nfs/dbraw/zinc/98/08/68/562980868.db2.gz CXNCBQNUZJLYAR-LJQANCHMSA-N 0 0 429.524 3.556 1 0 IHAFRN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2nccn2-c2ccc(OC)cc2)CC1 ZINC000012307120 562981028 /nfs/dbraw/zinc/98/10/28/562981028.db2.gz KWSUBPVPYNGAGY-JOCHJYFZSA-N 0 0 441.572 3.985 3 0 IHAFRN O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1 ZINC000012482146 562982437 /nfs/dbraw/zinc/98/24/37/562982437.db2.gz BEMZEVDTRMOAHN-FDDCHVKYSA-N 0 0 427.545 3.795 3 0 IHAFRN Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C ZINC000012570739 562982662 /nfs/dbraw/zinc/98/26/62/562982662.db2.gz QXUIRXVRLULLCN-JOCHJYFZSA-N 0 0 434.584 3.680 3 0 IHAFRN O=C([O-])CCn1ccc2cc(C(=O)N3CCC4(CCN(c5cc[nH+]cc5)C4)CC3)ccc21 ZINC000013440611 562986194 /nfs/dbraw/zinc/98/61/94/562986194.db2.gz PKRQSYMGKGXEGA-UHFFFAOYSA-N 0 0 432.524 3.644 1 0 IHAFRN COc1ccnc(C[S@@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC ZINC000013452034 562987447 /nfs/dbraw/zinc/98/74/47/562987447.db2.gz AKVTWJCUGUZDRQ-LJAQVGFWSA-N 0 0 433.383 3.520 1 0 IHAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1ccc3c(c1)OCO3)n1nc(-c3ccco3)nc21 ZINC000013472349 562987992 /nfs/dbraw/zinc/98/79/92/562987992.db2.gz LFIPIWLAZKCZFG-UHFFFAOYSA-N 0 0 446.427 3.517 1 0 IHAFRN CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 ZINC000013553978 562992959 /nfs/dbraw/zinc/99/29/59/562992959.db2.gz TWXYXCQOGPSRAK-LJQANCHMSA-N 0 0 444.919 3.632 1 0 IHAFRN O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1 ZINC000013560134 562994071 /nfs/dbraw/zinc/99/40/71/562994071.db2.gz XKCZYCVTPRLLOI-UHFFFAOYSA-N 0 0 441.469 3.676 1 0 IHAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCNC(C)=O ZINC000013586226 562995255 /nfs/dbraw/zinc/99/52/55/562995255.db2.gz CUAJTPLNCFLSBP-UHFFFAOYSA-N 0 0 427.505 3.568 1 0 IHAFRN CC(C)c1nc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)cs1 ZINC000013596681 562996631 /nfs/dbraw/zinc/99/66/31/562996631.db2.gz LCYFXGRJFGYHPP-GOSISDBHSA-N 0 0 428.602 3.995 3 0 IHAFRN CC(=O)c1ccc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 ZINC000013596375 562996679 /nfs/dbraw/zinc/99/66/79/562996679.db2.gz NSXPRKKOEZIHIF-GOSISDBHSA-N 0 0 427.570 3.679 3 0 IHAFRN CN1c2ccccc2C(c2ccccc2F)=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000013601707 562996825 /nfs/dbraw/zinc/99/68/25/562996825.db2.gz NIQAYAGJQYCQNK-QHCPKHFHSA-N 0 0 426.451 3.877 1 0 IHAFRN CCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 ZINC000013734614 563002149 /nfs/dbraw/zinc/00/21/49/563002149.db2.gz KDFBMTBNSCKZAB-UHFFFAOYSA-N 0 0 425.496 3.674 1 0 IHAFRN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000013757428 563004505 /nfs/dbraw/zinc/00/45/05/563004505.db2.gz JYFJNGGUSZMKLR-HNNXBMFYSA-N 0 0 438.263 3.911 1 0 IHAFRN C[C@H]1O[C@@H](n2cc(-c3ccc(F)cc3)c3c2ncnc3Nc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000013809499 563008864 /nfs/dbraw/zinc/00/88/64/563008864.db2.gz DXAYCJYCAHGALN-KEHKFPQLSA-N 0 0 438.434 3.759 1 0 IHAFRN O=C1CCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817420 563009530 /nfs/dbraw/zinc/00/95/30/563009530.db2.gz DWRUGEVTFWEDAY-UHFFFAOYSA-N 0 0 432.524 3.912 1 0 IHAFRN Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1 ZINC000013862666 563013099 /nfs/dbraw/zinc/01/30/99/563013099.db2.gz BTXHGQIJNKPGQA-XZOQPEGZSA-N 0 0 449.528 3.610 1 0 IHAFRN COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181765 563027146 /nfs/dbraw/zinc/02/71/46/563027146.db2.gz DQIPAQIQIVTNGC-JPYJTQIMSA-N 0 0 436.581 3.834 3 0 IHAFRN c1nc2c(ncnc2CCc2ncnc3c2ncn3Cc2ccccc2)n1Cc1ccccc1 ZINC000026003112 563028237 /nfs/dbraw/zinc/02/82/37/563028237.db2.gz FPPYADGSNDSYFO-UHFFFAOYSA-N 0 0 446.518 3.848 1 0 IHAFRN COCCn1nnnc1[C@H](c1ccccn1)N(CCc1ccccc1)Cc1cccs1 ZINC000026439123 563032055 /nfs/dbraw/zinc/03/20/55/563032055.db2.gz XCGUHXHQWPUCOL-QFIPXVFZSA-N 0 0 434.569 3.610 3 0 IHAFRN Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2 ZINC000026493624 563032536 /nfs/dbraw/zinc/03/25/36/563032536.db2.gz PQAHPKKBCMEGKW-LJQANCHMSA-N 0 0 427.570 3.883 1 0 IHAFRN CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 ZINC000026720903 563035674 /nfs/dbraw/zinc/03/56/74/563035674.db2.gz YDAFNZGJRSJYNL-HYSHHVMNSA-N 0 0 448.412 3.546 1 0 IHAFRN CCOP(=O)(OCC)[C@H](c1ccc(O)c(OC)c1)N1CCN(c2ccccn2)CC1 ZINC000026822160 563036976 /nfs/dbraw/zinc/03/69/76/563036976.db2.gz LKAOJBJJWNYBDE-OAQYLSRUSA-N 0 0 435.461 3.883 1 0 IHAFRN CC(C)CCCN1CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102149 563039650 /nfs/dbraw/zinc/03/96/50/563039650.db2.gz VZMKKJHOVVQXEL-YADHBBJMSA-N 0 0 445.604 3.523 1 0 IHAFRN CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 ZINC000027556758 563043796 /nfs/dbraw/zinc/04/37/96/563043796.db2.gz NELOUQYBAFEMQO-HXUWFJFHSA-N 0 0 437.883 3.776 1 0 IHAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1 ZINC000027630256 563044761 /nfs/dbraw/zinc/04/47/61/563044761.db2.gz RWXLVBGZCCHYFA-PBZXZIBGSA-N 0 0 444.568 3.784 1 0 IHAFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2Cl)CCO1 ZINC000027704571 563045426 /nfs/dbraw/zinc/04/54/26/563045426.db2.gz SGEPBJGKGOHLHC-OAHLLOKOSA-N 0 0 438.355 3.605 1 0 IHAFRN CN(CC1OCCO1)[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2NC12CCCCC2 ZINC000028118792 563051028 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1 0 IHAFRN O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc21 ZINC000029041500 563072106 /nfs/dbraw/zinc/07/21/06/563072106.db2.gz ACNJMIYZGUUYIE-UHFFFAOYSA-N 0 0 446.532 3.951 1 0 IHAFRN CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1 ZINC000029048392 563072834 /nfs/dbraw/zinc/07/28/34/563072834.db2.gz DMLMAKLBRHWXPO-UHFFFAOYSA-N 0 0 427.512 3.827 1 0 IHAFRN CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)[C@@H]1OCCO ZINC000029486231 563081422 /nfs/dbraw/zinc/08/14/22/563081422.db2.gz REJAKGMXVWSVSA-SNRMKQJTSA-N 0 0 443.466 3.686 1 0 IHAFRN CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000034232926 563085861 /nfs/dbraw/zinc/08/58/61/563085861.db2.gz HSIRMAVTZOFUEE-ZPMCFJSWSA-N 0 0 427.547 3.629 1 0 IHAFRN CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C)c2)n1 ZINC000036143754 563091303 /nfs/dbraw/zinc/09/13/03/563091303.db2.gz MQNKPYWBQDGVMO-FQEVSTJZSA-N 0 0 430.597 3.683 1 0 IHAFRN CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1 ZINC000039791375 563099256 /nfs/dbraw/zinc/09/92/56/563099256.db2.gz DHMMBOPJUQCCRQ-UHFFFAOYSA-N 0 0 433.511 3.501 3 0 IHAFRN Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)C[C@@H]4CCCO4)cc3)n2)n1C(C)C ZINC000040380583 563099677 /nfs/dbraw/zinc/09/96/77/563099677.db2.gz VELBXKDYGYBFSC-SFHVURJKSA-N 0 0 441.557 3.926 1 0 IHAFRN CCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 ZINC000040380408 563099716 /nfs/dbraw/zinc/09/97/16/563099716.db2.gz OGKKNPYINZNBLU-ZDUSSCGKSA-N 0 0 444.479 3.737 1 0 IHAFRN COCOc1ccccc1-c1c(Br)c2cc(OC)c(OC)cc2c(=O)n1C ZINC000040395582 563100793 /nfs/dbraw/zinc/10/07/93/563100793.db2.gz KAQXWFKQDZZJRB-UHFFFAOYSA-N 0 0 434.286 3.968 1 0 IHAFRN COc1cccc(-n2c3ccccc3n(CCN3CCN(c4ccccc4)CC3)c2=O)c1 ZINC000040406827 563101330 /nfs/dbraw/zinc/10/13/30/563101330.db2.gz FCEJPBSBKKOAIP-UHFFFAOYSA-N 0 0 428.536 3.623 1 0 IHAFRN O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2ccnc2)CC1 ZINC000040411016 563101654 /nfs/dbraw/zinc/10/16/54/563101654.db2.gz GRGZUNQGYFFNON-UHFFFAOYSA-N 0 0 431.945 3.717 1 0 IHAFRN CC(C)Oc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)[O-] ZINC000040423899 563102814 /nfs/dbraw/zinc/10/28/14/563102814.db2.gz XWLOUPQGKQPWSU-QFIPXVFZSA-N 0 0 435.524 3.682 1 0 IHAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 ZINC000040533186 563104513 /nfs/dbraw/zinc/10/45/13/563104513.db2.gz ZPTFWAOJOHQVHT-ROKPMTFOSA-N 0 0 447.560 3.806 1 0 IHAFRN O=C1c2ccccc2[C@@](OCCN2CCOCC2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764276 563106588 /nfs/dbraw/zinc/10/65/88/563106588.db2.gz JFVHQOHHJGWJGO-MHZLTWQESA-N 0 0 428.532 3.893 1 0 IHAFRN COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1 ZINC000040860630 563107994 /nfs/dbraw/zinc/10/79/94/563107994.db2.gz CYDGNUMWYIAVLK-UHFFFAOYSA-N 0 0 432.568 3.862 1 0 in-vitro IHAFRN Cc1cc(C)c(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1 ZINC000040949919 563113783 /nfs/dbraw/zinc/11/37/83/563113783.db2.gz BMZAQBGIVVRCCG-UHFFFAOYSA-N 0 0 436.541 3.889 1 0 IHAFRN Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000042878283 563115838 /nfs/dbraw/zinc/11/58/38/563115838.db2.gz SANDDFUOVBRLMZ-UHFFFAOYSA-N 0 0 445.972 3.797 1 0 IHAFRN Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F ZINC000043012161 563116548 /nfs/dbraw/zinc/11/65/48/563116548.db2.gz KVJZVVVTUWLEPA-UHFFFAOYSA-N 0 0 449.461 3.947 1 0 IHAFRN Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1 ZINC000043071924 563118156 /nfs/dbraw/zinc/11/81/56/563118156.db2.gz UOCHYPXKBQLBLA-UHFFFAOYSA-N 0 0 431.471 3.808 1 0 IHAFRN COc1cc2c(cc1OC)C(C)(C)CN1Cc3c(c(CO)c(OC)c(OC)c3OC)C[C@@H]21 ZINC000045193254 563124002 /nfs/dbraw/zinc/12/40/02/563124002.db2.gz XNNXYEYLLAWAHX-IBGZPJMESA-N 0 0 443.540 3.613 1 0 IHAFRN COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cccc(OC)c4)C3)n2)cc1 ZINC000045194086 563124153 /nfs/dbraw/zinc/12/41/53/563124153.db2.gz BGYUWAMAYYAXRQ-GOSISDBHSA-N 0 0 434.500 3.638 1 0 IHAFRN Cc1cc(C(F)(F)F)n2nc(C(=O)N(C)Cc3cncn3Cc3ccc(F)cc3)cc2n1 ZINC000045201827 563124782 /nfs/dbraw/zinc/12/47/82/563124782.db2.gz UXRTVUOLVDVEIL-UHFFFAOYSA-N 0 0 446.408 3.713 1 0 IHAFRN O=C(NC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(-c3ncc[nH]3)cc21)c1ccc(F)cc1 ZINC000045245267 563126474 /nfs/dbraw/zinc/12/64/74/563126474.db2.gz DWZVMPOKZGECQV-IBGZPJMESA-N 0 0 434.349 3.966 1 0 IHAFRN O=C(NCCF)Nc1ccc(-c2nc3ccsc3c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1 ZINC000045340347 563131947 /nfs/dbraw/zinc/13/19/47/563131947.db2.gz RRNFUKFNHGBQEF-IYBDPMFKSA-N 0 0 427.505 3.817 1 0 IHAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)[O-] ZINC000045497721 563134631 /nfs/dbraw/zinc/13/46/31/563134631.db2.gz JRLWFORAFTYECE-XMMPIXPASA-N 0 0 425.525 3.896 1 0 IHAFRN CC(C)(C)[C@H]1C(=O)c2n[nH]cc2[C@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000049036147 563136383 /nfs/dbraw/zinc/13/63/83/563136383.db2.gz PMTRKYRHVQKGGU-DOTOQJQBSA-N 0 0 442.463 3.577 1 0 IHAFRN O=C(CNc1ccccc1C(F)(F)F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000049088867 563138061 /nfs/dbraw/zinc/13/80/61/563138061.db2.gz YOBOIEILBMDGIV-UHFFFAOYSA-N 0 0 431.462 3.728 1 0 IHAFRN Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c32)cc1 ZINC000049124856 563138834 /nfs/dbraw/zinc/13/88/34/563138834.db2.gz IHFUCJLICRMSIY-UHFFFAOYSA-N 0 0 435.488 3.729 1 0 IHAFRN Cc1cc(=O)oc2c1ccc(OC(C)C)c2CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C ZINC000049802869 563140017 /nfs/dbraw/zinc/14/00/17/563140017.db2.gz WRLOIYVAKZFNJL-LOSJGSFVSA-N 0 0 441.524 3.969 1 0 IHAFRN NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)C34CC5CC(CC(C5)C3)C4)c(Cl)c2)c1N ZINC000058650460 563145996 /nfs/dbraw/zinc/14/59/96/563145996.db2.gz ZMDBSNUBNGMIIM-UHFFFAOYSA-N 0 0 448.354 3.713 1 0 IHAFRN Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O ZINC000059298810 563146543 /nfs/dbraw/zinc/14/65/43/563146543.db2.gz PGSJGMBATWDZHU-UHFFFAOYSA-N 0 0 448.350 3.627 1 0 IHAFRN C[C@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl ZINC000061895582 563147067 /nfs/dbraw/zinc/14/70/67/563147067.db2.gz LOGKYUGPWMUDNV-JOCHJYFZSA-N 0 0 449.334 3.962 3 0 IHAFRN COc1ccc(CCCNC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1 ZINC000061896711 563147436 /nfs/dbraw/zinc/14/74/36/563147436.db2.gz XHMBNCMZNSPROJ-AREMUKBSSA-N 0 0 446.503 3.929 3 0 IHAFRN COc1ccc(CCCNC(=O)[C@@H]2Cc3c(nccc3-c3ccc(NC(C)=O)cc3)O2)cc1 ZINC000061905495 563148394 /nfs/dbraw/zinc/14/83/94/563148394.db2.gz QLNTWCXKKPPMHE-DEOSSOPVSA-N 0 0 445.519 3.768 3 0 IHAFRN CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 ZINC000061906446 563148564 /nfs/dbraw/zinc/14/85/64/563148564.db2.gz IVSOLYVDOXZPGM-JOCHJYFZSA-N 0 0 446.507 3.930 3 0 IHAFRN CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1 ZINC000063539867 563152411 /nfs/dbraw/zinc/15/24/11/563152411.db2.gz RPMKNQKYFFKBAZ-UHFFFAOYSA-N 0 0 437.573 3.752 1 0 IHAFRN Cc1ccccc1-c1nncc2cc(-c3cc(C(=O)NC4CC4)ncc3C)c(=O)n(C)c21 ZINC000064274705 563152578 /nfs/dbraw/zinc/15/25/78/563152578.db2.gz CYLSAHWKKKGMGY-UHFFFAOYSA-N 0 0 425.492 3.567 1 0 IHAFRN CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O ZINC000064503977 563153900 /nfs/dbraw/zinc/15/39/00/563153900.db2.gz OMAQNCHXLTWMDV-JOCHJYFZSA-N 0 0 426.398 3.729 1 0 IHAFRN Oc1ccc2[nH]c(CN3CCC(Oc4ccc(I)cc4)CC3)nc2c1 ZINC000064513010 563154108 /nfs/dbraw/zinc/15/41/08/563154108.db2.gz DHKQNLBWLCGDAK-UHFFFAOYSA-N 0 0 449.292 3.917 1 0 IHAFRN Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Br)s3)CC2)nc1 ZINC000064548972 563155554 /nfs/dbraw/zinc/15/55/54/563155554.db2.gz FHXJZPJRURPPCR-UHFFFAOYSA-N 0 0 426.355 3.948 1 0 IHAFRN CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1 ZINC000064559962 563156198 /nfs/dbraw/zinc/15/61/98/563156198.db2.gz QFASDCSWFAYCSH-SANMLTNESA-N 0 0 430.548 3.816 1 0 IHAFRN CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1 ZINC000064559959 563156249 /nfs/dbraw/zinc/15/62/49/563156249.db2.gz QFASDCSWFAYCSH-AREMUKBSSA-N 0 0 430.548 3.816 1 0 IHAFRN O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 ZINC000066114281 563159248 /nfs/dbraw/zinc/15/92/48/563159248.db2.gz LUONNTQEFAPZJL-ONEGZZNKSA-N 0 0 443.538 3.655 1 0 IHAFRN Nc1ccc(-c2nn3c(nnc3-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc1 ZINC000066252465 563160176 /nfs/dbraw/zinc/16/01/76/563160176.db2.gz SNHRMDZSNORWKB-UHFFFAOYSA-N 0 0 433.518 3.935 1 0 IHAFRN C[C@@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066263531 563160918 /nfs/dbraw/zinc/16/09/18/563160918.db2.gz JYJNPJVGVPZHKA-GOSISDBHSA-N 0 0 449.576 3.762 1 0 IHAFRN Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)COC[C@@H]2C)c1 ZINC000068205321 563161174 /nfs/dbraw/zinc/16/11/74/563161174.db2.gz VFWHEUULIMZDOX-OALUTQOASA-N 0 0 438.503 3.579 1 0 IHAFRN COc1c(N2CC[C@@H](C[NH2+]C(C)C)C2)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000071316117 563161855 /nfs/dbraw/zinc/16/18/55/563161855.db2.gz WIZUQCKPHTULMX-LBPRGKRZSA-N 0 0 446.548 3.624 1 0 IHAFRN C[C@@H]1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5[C@@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2CO)OC1 ZINC000073157472 563169202 /nfs/dbraw/zinc/16/92/02/563169202.db2.gz BXFGYIJBUZFJIM-SZFPGTBGSA-N 0 0 446.628 3.657 1 0 IHAFRN CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)nc2C1 ZINC000073221842 563170599 /nfs/dbraw/zinc/17/05/99/563170599.db2.gz RJUNTBXDFOQXLU-UHFFFAOYSA-N 0 0 431.274 3.943 1 0 IHAFRN COc1ccc(Oc2c(Cl)cnn(CC(=O)N3c4ccccc4C[C@H]3C)c2=O)cc1 ZINC000073294859 563171995 /nfs/dbraw/zinc/17/19/95/563171995.db2.gz AMWDDIDHDMAFOT-CQSZACIVSA-N 0 0 425.872 3.675 1 0 IHAFRN CC(C)[C@@H](NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1 ZINC000084713800 563177762 /nfs/dbraw/zinc/17/77/62/563177762.db2.gz QZOIMDCJCAKBGQ-OAHLLOKOSA-N 0 0 437.422 3.830 1 0 IHAFRN CCCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1N1C(=O)c2ccccc2C1=O ZINC000084725987 563178212 /nfs/dbraw/zinc/17/82/12/563178212.db2.gz YIPOROLFHVUHJS-UHFFFAOYSA-N 0 0 440.912 3.791 1 0 IHAFRN O=C([O-])[C@@H](C[C@@H]1[NH2+]Cc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730510 563178531 /nfs/dbraw/zinc/17/85/31/563178531.db2.gz UCNPNVDHYOUWLU-ZWKOTPCHSA-N 0 0 437.323 3.956 1 0 IHAFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@@H]1C)CC2 ZINC000095556088 563181442 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/nfs/dbraw/zinc/19/52/92/563195292.db2.gz KIJRVJQLPCGZDK-UHFFFAOYSA-N 0 0 425.492 3.661 1 0 IHAFRN COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1 ZINC000096902298 563197472 /nfs/dbraw/zinc/19/74/72/563197472.db2.gz XXRQVZDYLNBSMD-UHFFFAOYSA-N 0 0 435.488 3.654 1 0 IHAFRN COc1cc(C(c2ccc(O)c(OC)c2)[C@H](CO)c2ccc(O)c(OC)c2)ccc1O ZINC000096931860 563198710 /nfs/dbraw/zinc/19/87/10/563198710.db2.gz YYZUHPNBYRRBOR-QGZVFWFLSA-N 0 0 426.465 3.737 1 0 IHAFRN CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@@H](C)[C@]21CC[C@@]2(COC(=O)C2)O1 ZINC000015414917 568905108 /nfs/dbraw/zinc/90/51/08/568905108.db2.gz JZNGEGWFNPRYBH-NOGRRMBPSA-N 0 0 436.545 3.569 1 0 IHAFRN C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)nc2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594690 291364071 /nfs/dbraw/zinc/36/40/71/291364071.db2.gz VIDIMBHLDPBDCX-CRMSJBGHSA-N 0 0 434.492 3.975 1 0 biogenic,in-vitro IHAFRN CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1 ZINC000009837829 193903164 /nfs/dbraw/zinc/90/31/64/193903164.db2.gz KJQLXHTWKJPHSY-UHFFFAOYSA-N 0 0 427.526 3.996 3 0 IHAFRN CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1 ZINC000006745216 132278641 /nfs/dbraw/zinc/27/86/41/132278641.db2.gz QKWLRODKIRAAQF-UHFFFAOYSA-N 0 0 448.489 3.839 1 0 IHAFRN COc1ccc(-c2nc(C[S@@](=O)CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)cc1OC ZINC000015944335 523216379 /nfs/dbraw/zinc/21/63/79/523216379.db2.gz RCMAAODXWJDDFR-ZORKABDVSA-N 0 0 448.585 3.857 1 0 IHAFRN C[C@@H]1CCCN(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3C2CCCC2)C1 ZINC000001331542 562921241 /nfs/dbraw/zinc/92/12/41/562921241.db2.gz ZNAHIHCSHWVPKF-OAHLLOKOSA-N 0 0 425.558 3.510 3 0 IHAFRN O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)[C@H]1CSC(=O)C1)c1cccc(F)c1 ZINC000001328266 562921274 /nfs/dbraw/zinc/92/12/74/562921274.db2.gz RYOVRVGSPOYVOZ-QVKFZJNVSA-N 0 0 441.528 3.634 3 0 IHAFRN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c21 ZINC000003662145 562937638 /nfs/dbraw/zinc/93/76/38/562937638.db2.gz YBXMUFPJEVQQLD-UHFFFAOYSA-N 0 0 431.396 3.661 1 0 IHAFRN CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000003926295 562939363 /nfs/dbraw/zinc/93/93/63/562939363.db2.gz SOAAQDRMUAREJG-ANOQXSNISA-N 0 0 438.605 3.860 1 0 IHAFRN O=C(NCCC1=CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000005035665 562943856 /nfs/dbraw/zinc/94/38/56/562943856.db2.gz AOULUDBWBQBNHI-HXUWFJFHSA-N 0 0 427.570 3.642 3 0 IHAFRN COc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)c(OC)c1 ZINC000008588978 562951043 /nfs/dbraw/zinc/95/10/43/562951043.db2.gz UWEUYMFQNJFHTH-HSZRJFAPSA-N 0 0 447.491 3.984 3 0 IHAFRN Cc1c2c(nn1-c1ccccc1)c(=O)n(CCCC(=O)NCCc1ccc(C)cc1)nc2C ZINC000008593330 562952636 /nfs/dbraw/zinc/95/26/36/562952636.db2.gz YTRFADXQRYPGTG-UHFFFAOYSA-N 0 0 443.551 3.647 1 0 IHAFRN COc1ccc(-n2nc(C(=O)N3CCC[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000008595509 562953550 /nfs/dbraw/zinc/95/35/50/562953550.db2.gz LGJJVLUHDCQSAL-INIZCTEOSA-N 0 0 430.508 3.758 1 0 IHAFRN COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1 ZINC000012478575 562982361 /nfs/dbraw/zinc/98/23/61/562982361.db2.gz WEFRHBQBSXQIBL-INIZCTEOSA-N 0 0 428.432 3.585 3 0 IHAFRN O=C(NCc1ccco1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 ZINC000012725661 562982974 /nfs/dbraw/zinc/98/29/74/562982974.db2.gz YAEWRZMHMHHLMH-HXUWFJFHSA-N 0 0 427.464 3.661 3 0 IHAFRN COc1ccc(CCCOC(=O)[C@@H]2CCCN2C(=S)NC2CCCCC2)cc1OC ZINC000013441841 562986416 /nfs/dbraw/zinc/98/64/16/562986416.db2.gz YNAGYQFLPNLPRC-IBGZPJMESA-N 0 0 434.602 3.851 1 0 IHAFRN COc1ccnc(C[S@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC ZINC000013452038 562987413 /nfs/dbraw/zinc/98/74/13/562987413.db2.gz AKVTWJCUGUZDRQ-GDLZYMKVSA-N 0 0 433.383 3.520 1 0 IHAFRN C[C@@]1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 ZINC000013488593 562989704 /nfs/dbraw/zinc/98/97/04/562989704.db2.gz VHAKQCXBMKLGNB-LJQANCHMSA-N 0 0 444.402 3.992 1 0 IHAFRN Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559670 562993959 /nfs/dbraw/zinc/99/39/59/562993959.db2.gz GLTOTRUXBZKBKI-UHFFFAOYSA-N 0 0 442.901 3.813 1 0 IHAFRN CCCC(CCC)N1CCn2c(=O)n(-c3ccc(S(C)(=O)=O)cc3)c3nc(C)cc1c32 ZINC000013652919 562999319 /nfs/dbraw/zinc/99/93/19/562999319.db2.gz WGQRSDOCLMVYBS-UHFFFAOYSA-N 0 0 442.585 3.688 1 0 IHAFRN Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(=O)[nH]2)n1 ZINC000013659367 562999477 /nfs/dbraw/zinc/99/94/77/562999477.db2.gz QXHVBAAMXAXLBM-XMMPIXPASA-N 0 0 441.535 3.941 3 0 IHAFRN O=C1NC[C@H](c2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000013662250 562999917 /nfs/dbraw/zinc/99/99/17/562999917.db2.gz FXYNQUMFNMHWTB-MRXNPFEDSA-N 0 0 430.348 3.966 3 0 IHAFRN CC(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000013672049 563000017 /nfs/dbraw/zinc/00/00/17/563000017.db2.gz KWDKLUYRGAXYRI-UHFFFAOYSA-N 0 0 430.472 3.507 1 0 IHAFRN Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 ZINC000013745843 563003884 /nfs/dbraw/zinc/00/38/84/563003884.db2.gz CQUQFVPNFARAPT-JOCHJYFZSA-N 0 0 446.473 3.819 1 0 IHAFRN CCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC ZINC000013756805 563004534 /nfs/dbraw/zinc/00/45/34/563004534.db2.gz MHCDVXQKXSNQPC-UHFFFAOYSA-N 0 0 427.497 3.888 1 0 IHAFRN CCCOc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000013826222 563010492 /nfs/dbraw/zinc/01/04/92/563010492.db2.gz OEVBYEYQDKXLFG-SFHVURJKSA-N 0 0 427.497 3.652 1 0 IHAFRN COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn32)c1 ZINC000013831582 563011209 /nfs/dbraw/zinc/01/12/09/563011209.db2.gz HQUIEUONYYTHEW-QGZVFWFLSA-N 0 0 448.479 3.652 1 0 IHAFRN Cc1cccc(S(=O)(=O)Oc2cc(C)cc(OCCc3ccc(C(N)=[NH2+])c([O-])c3)c2)c1 ZINC000013864361 563013508 /nfs/dbraw/zinc/01/35/08/563013508.db2.gz HRUTVAIEKKWJGU-UHFFFAOYSA-N 0 0 440.521 3.682 1 0 IHAFRN CC[NH+](CC)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964423 563016296 /nfs/dbraw/zinc/01/62/96/563016296.db2.gz RDDOXORJOJSXJL-UHFFFAOYSA-N 0 0 445.585 3.818 1 0 IHAFRN Fc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376459 563031045 /nfs/dbraw/zinc/03/10/45/563031045.db2.gz HLRUIZCWWSCWOZ-GMAHTHKFSA-N 0 0 442.579 3.761 1 0 IHAFRN O=C1CCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382600 563031455 /nfs/dbraw/zinc/03/14/55/563031455.db2.gz GUAKGWYDXPBRKT-VWNXMTODSA-N 0 0 425.523 3.782 1 0 IHAFRN CCN(CC)C(=O)CCn1c2cc(OC)cc(OC)c2cc(-c2ccc(OC)cc2)c1=O ZINC000026572741 563033465 /nfs/dbraw/zinc/03/34/65/563033465.db2.gz KQLZYIAOSLOOPH-UHFFFAOYSA-N 0 0 438.524 3.953 1 0 IHAFRN O=C(Nc1cccc(C(=O)c2ccccc2)c1)[C@H]1OC(=O)N2[C@H]1CS[C@H]2c1cccnc1 ZINC000026653559 563034712 /nfs/dbraw/zinc/03/47/12/563034712.db2.gz PGJRJWITRNXVOG-RRPUWOKSSA-N 0 0 445.500 3.886 1 0 IHAFRN C[C@]1(c2ccco2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000026997484 563038914 /nfs/dbraw/zinc/03/89/14/563038914.db2.gz BETFOIPWSJOPBI-WXHORGIDSA-N 0 0 440.536 3.920 1 0 IHAFRN C[NH2+][C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000027996448 563049187 /nfs/dbraw/zinc/04/91/87/563049187.db2.gz LNTNNMBWJUVBRJ-MNOVXSKESA-N 0 0 441.425 3.627 1 0 IHAFRN O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1 ZINC000028113725 563050941 /nfs/dbraw/zinc/05/09/41/563050941.db2.gz WCUXCSHIFAMMQM-UHFFFAOYSA-N 0 0 438.515 3.953 1 0 IHAFRN O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(COc2ccccc2)c1 ZINC000028362778 563053539 /nfs/dbraw/zinc/05/35/39/563053539.db2.gz XHFXJHPRYFWKDD-UHFFFAOYSA-N 0 0 437.443 3.954 1 0 IHAFRN Cc1cnc(CNC(=O)c2n[nH]c3c2C[C@@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 ZINC000028526095 563056833 /nfs/dbraw/zinc/05/68/33/563056833.db2.gz VYIGMHGPPXZYPW-GDLBMTQOSA-N 0 0 443.551 3.714 1 0 IHAFRN COC(=O)CN1c2ccccc2C2(CCN(c3ccc4c5c(cccc53)CC4)CC2)C1=O ZINC000028528367 563057175 /nfs/dbraw/zinc/05/71/75/563057175.db2.gz WKJSHBYKAXVOOR-UHFFFAOYSA-N 0 0 426.516 3.996 1 0 IHAFRN COc1cc(OC)cc(Oc2ncncc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)c1 ZINC000028530156 563057465 /nfs/dbraw/zinc/05/74/65/563057465.db2.gz ULKXQFLOHZSARV-UHFFFAOYSA-N 0 0 448.439 3.586 1 0 IHAFRN COc1cccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)c1 ZINC000028711813 563062806 /nfs/dbraw/zinc/06/28/06/563062806.db2.gz GRJXCTCDYJFPBQ-UHFFFAOYSA-N 0 0 425.076 3.950 1 0 IHAFRN COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1 ZINC000028862584 563066833 /nfs/dbraw/zinc/06/68/33/563066833.db2.gz DTSLXTFUHPGTTR-UHFFFAOYSA-N 0 0 425.448 3.579 1 0 IHAFRN COC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878812 563067748 /nfs/dbraw/zinc/06/77/48/563067748.db2.gz GGBNNTHQGNWDGO-OEMRDNBMSA-N 0 0 443.382 3.517 1 0 IHAFRN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccn2)cc1 ZINC000028890839 563068297 /nfs/dbraw/zinc/06/82/97/563068297.db2.gz OZYUREVOISPBMC-UHFFFAOYSA-N 0 0 429.929 3.555 1 0 IHAFRN CCCN1N=C2/C(=C/c3ccc(OC)cc3)CS(=O)(=O)C[C@@H]2[C@@H]1c1ccc(OC)cc1 ZINC000029308478 563077484 /nfs/dbraw/zinc/07/74/84/563077484.db2.gz INTWOKUWVTXFHN-SSKBKNQGSA-N 0 0 440.565 3.955 1 0 IHAFRN Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)[O-] ZINC000029409458 563079757 /nfs/dbraw/zinc/07/97/57/563079757.db2.gz FMZZUYRGAFKBEJ-DQEYMECFSA-N 0 0 444.531 3.584 1 0 IHAFRN COc1ccc2[nH]c([S@](=O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1 ZINC000029570841 563083045 /nfs/dbraw/zinc/08/30/45/563083045.db2.gz HKHVGSFRFKTMRS-SANMLTNESA-N 0 0 435.347 3.637 1 0 IHAFRN CNC(=O)[C@H]1CCCN1Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034800011 563087219 /nfs/dbraw/zinc/08/72/19/563087219.db2.gz QMGNNNRCEMYKNG-GOSISDBHSA-N 0 0 443.910 3.885 1 0 IHAFRN O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(C(F)(F)F)cc1 ZINC000035275410 563089840 /nfs/dbraw/zinc/08/98/40/563089840.db2.gz GMACZBIWIXUAPQ-GOSISDBHSA-N 0 0 444.461 3.747 1 0 IHAFRN CC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn21 ZINC000036242938 563092395 /nfs/dbraw/zinc/09/23/95/563092395.db2.gz XVXMYYXOCWJXIE-UHFFFAOYSA-N 0 0 437.503 3.985 1 0 IHAFRN C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382394 563093924 /nfs/dbraw/zinc/09/39/24/563093924.db2.gz CGBMDWMLEVPEOD-QGZVFWFLSA-N 0 0 448.958 3.804 3 0 IHAFRN CC[C@H]1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382438 563094049 /nfs/dbraw/zinc/09/40/49/563094049.db2.gz JDJIBZXGTZEZKN-MRXNPFEDSA-N 0 0 430.350 3.967 3 0 IHAFRN COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)c(F)c2)cc1OC ZINC000040423648 563102708 /nfs/dbraw/zinc/10/27/08/563102708.db2.gz WFOCTQOYUGMQEA-UHFFFAOYSA-N 0 0 436.499 3.635 1 0 IHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccccc2F)c1-c1cc(F)cc(F)c1 ZINC000040566170 563104898 /nfs/dbraw/zinc/10/48/98/563104898.db2.gz XOGPKKXGNMLTLC-UHFFFAOYSA-N 0 0 437.385 3.583 1 0 IHAFRN O=C1c2ccccc2[C@](OCCN2CCOCC2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764275 563106542 /nfs/dbraw/zinc/10/65/42/563106542.db2.gz JFVHQOHHJGWJGO-HHHXNRCGSA-N 0 0 428.532 3.893 1 0 IHAFRN COc1cc(CNC(=O)c2c3nnnn3c3ccccc3c2-c2ccccc2)cc(OC)c1 ZINC000040863485 563108459 /nfs/dbraw/zinc/10/84/59/563108459.db2.gz KRTWVGJSCCFWEQ-UHFFFAOYSA-N 0 0 439.475 3.892 1 0 IHAFRN CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000040863347 563108469 /nfs/dbraw/zinc/10/84/69/563108469.db2.gz VURPUVBYILCFRR-UHFFFAOYSA-N 0 0 432.468 3.502 1 0 IHAFRN CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCCOC ZINC000040876980 563109512 /nfs/dbraw/zinc/10/95/12/563109512.db2.gz GUSMFYBTUUGVQD-UHFFFAOYSA-N 0 0 425.510 3.593 1 0 IHAFRN Cc1cc(C)n(C(=O)CO[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1 ZINC000040899028 563110820 /nfs/dbraw/zinc/11/08/20/563110820.db2.gz JVOCGVLUDQGWKQ-FQEVSTJZSA-N 0 0 436.903 3.905 1 0 IHAFRN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1 ZINC000040919109 563112035 /nfs/dbraw/zinc/11/20/35/563112035.db2.gz BWVMAAWEEKUCNA-YQJFHSMKSA-N 0 0 426.473 3.509 1 0 IHAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2C1CCCCC1 ZINC000043017882 563116941 /nfs/dbraw/zinc/11/69/41/563116941.db2.gz YNAMJGUEICIETL-SANMLTNESA-N 0 0 446.503 3.833 1 0 IHAFRN COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1 ZINC000045188073 563122983 /nfs/dbraw/zinc/12/29/83/563122983.db2.gz OTWOJCBDPHRNTE-HXUWFJFHSA-N 0 0 446.511 3.832 1 0 IHAFRN c1cc2cc(-c3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)o3)ccc2[nH]1 ZINC000045245216 563126414 /nfs/dbraw/zinc/12/64/14/563126414.db2.gz GMJMQUKKDXKWQU-UHFFFAOYSA-N 0 0 431.496 3.558 1 0 IHAFRN COC(=O)[C@@H](NC(=O)c1cc(COc2cccc3sc(C)nc32)on1)c1ccccc1 ZINC000045245957 563126631 /nfs/dbraw/zinc/12/66/31/563126631.db2.gz YXBKKJXISGIAMQ-IBGZPJMESA-N 0 0 437.477 3.816 1 0 IHAFRN CC(C)C[C@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 ZINC000045287666 563128515 /nfs/dbraw/zinc/12/85/15/563128515.db2.gz WSCMWUHPGDJGCX-SFHVURJKSA-N 0 0 435.499 3.889 1 0 IHAFRN C[N@@H+]1CC[C@@H](C2=CCc3ccc([N-]S(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291167 563128859 /nfs/dbraw/zinc/12/88/59/563128859.db2.gz WWOYOTWDYWUFHF-CYBMUJFWSA-N 0 0 434.974 3.741 1 0 IHAFRN O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c32)cc1)c1cc(F)cc(N2CCOCC2)c1 ZINC000045336082 563131492 /nfs/dbraw/zinc/13/14/92/563131492.db2.gz ISQURPOARMBRSX-UHFFFAOYSA-N 0 0 448.454 3.877 1 0 IHAFRN COc1cc(-n2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc(OC)c1OC ZINC000045339928 563131887 /nfs/dbraw/zinc/13/18/87/563131887.db2.gz OIIKLCGSZPDHJR-UHFFFAOYSA-N 0 0 431.448 3.873 1 0 IHAFRN CC(C)(C)[C@@H]1C(=O)c2n[nH]cc2[C@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000049036145 563136391 /nfs/dbraw/zinc/13/63/91/563136391.db2.gz PMTRKYRHVQKGGU-RDJZCZTQSA-N 0 0 442.463 3.577 1 0 IHAFRN O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@H]1C[C@@H]1c1ccccc1 ZINC000051212072 563140753 /nfs/dbraw/zinc/14/07/53/563140753.db2.gz ZNFHTAUUBDJHTE-UXHICEINSA-N 0 0 438.959 3.540 1 0 IHAFRN COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)NCCc3ccc(F)cc3)c2)nn1 ZINC000053293926 563141715 /nfs/dbraw/zinc/14/17/15/563141715.db2.gz IIDMRWJVLZTEOC-UHFFFAOYSA-N 0 0 432.455 3.760 1 0 IHAFRN O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000058581124 563144946 /nfs/dbraw/zinc/14/49/46/563144946.db2.gz IXGWLWZIGFRGDR-UHFFFAOYSA-N 0 0 433.339 3.703 3 0 IHAFRN Cc1ncsc1CCN1C(=O)C[C@@]2(c3cc(C)ccc3N(Cc3ccccc3)C2=O)C1=O ZINC000059645980 563146618 /nfs/dbraw/zinc/14/66/18/563146618.db2.gz QZMHZLJEOUJBCT-RUZDIDTESA-N 0 0 445.544 3.546 1 0 IHAFRN Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 ZINC000059833482 563146823 /nfs/dbraw/zinc/14/68/23/563146823.db2.gz HFDGPYOTOPHQJX-CTNGQTDRSA-N 0 0 433.000 3.723 3 0 IHAFRN CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)CCCc1ccccc1 ZINC000061904712 563148205 /nfs/dbraw/zinc/14/82/05/563148205.db2.gz ROYURWDEFZXRCS-UHFFFAOYSA-N 0 0 444.583 3.982 3 0 IHAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)cc1 ZINC000061905528 563148378 /nfs/dbraw/zinc/14/83/78/563148378.db2.gz IMFXGMSHQCAIDV-XMMPIXPASA-N 0 0 431.448 3.768 3 0 IHAFRN O=c1c2cc(F)ccc2nc2n1-c1cc(Cl)ccc1C(=O)N[C@H]2Cc1ccc(O)cc1 ZINC000061931320 563150765 /nfs/dbraw/zinc/15/07/65/563150765.db2.gz RINQHWPCDPAYQP-IBGZPJMESA-N 0 0 435.842 3.911 3 0 IHAFRN CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1CCc1ccccc1 ZINC000061958813 563151916 /nfs/dbraw/zinc/15/19/16/563151916.db2.gz YTMBONVRCPIKAO-QFIPXVFZSA-N 0 0 446.544 3.656 3 0 IHAFRN CCN1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064479731 563153656 /nfs/dbraw/zinc/15/36/56/563153656.db2.gz OPVZXICYAZHAPT-ZDUSSCGKSA-N 0 0 449.989 3.889 1 0 IHAFRN CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCC3)cc(N3CCOCC3)nn12 ZINC000064548479 563155438 /nfs/dbraw/zinc/15/54/38/563155438.db2.gz IIQGKWCPMMEUHS-UHFFFAOYSA-N 0 0 443.544 3.744 1 0 IHAFRN NC(=O)c1ccc(Cn2ncc3c2ncnc3Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000064548999 563155612 /nfs/dbraw/zinc/15/56/12/563155612.db2.gz LYPYSTQHYJMALD-UHFFFAOYSA-N 0 0 428.374 3.616 1 0 IHAFRN CCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1 ZINC000068244190 563161353 /nfs/dbraw/zinc/16/13/53/563161353.db2.gz FEEAYUXIGFRTRF-JOCHJYFZSA-N 0 0 433.552 3.927 1 0 IHAFRN C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(Br)cc2)C1=O ZINC000072106345 563163044 /nfs/dbraw/zinc/16/30/44/563163044.db2.gz CLUWZXXHPUAMGE-HNNXBMFYSA-N 0 0 441.079 3.828 1 0 IHAFRN O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000072139761 563164451 /nfs/dbraw/zinc/16/44/51/563164451.db2.gz CGKHAKNUNHIBMG-HBMCJLEFSA-N 0 0 449.378 3.683 1 0 IHAFRN CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1ccccc1 ZINC000072141144 563164596 /nfs/dbraw/zinc/16/45/96/563164596.db2.gz JTHSTDSTDJAKHT-SFHVURJKSA-N 0 0 436.327 3.684 3 0 IHAFRN O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000072177329 563165942 /nfs/dbraw/zinc/16/59/42/563165942.db2.gz KHPINRRVXGWDQG-PCCBWWKXSA-N 0 0 449.378 3.683 1 0 IHAFRN Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 ZINC000072177314 563165961 /nfs/dbraw/zinc/16/59/61/563165961.db2.gz WPQHBQYECSLBSP-NEWSRXKRSA-N 0 0 438.915 3.685 1 0 IHAFRN O=C(NCC1(CO)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181166 563167144 /nfs/dbraw/zinc/16/71/44/563167144.db2.gz JSFSEOCLSDKICQ-UHFFFAOYSA-N 0 0 435.528 3.727 1 0 IHAFRN CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3cscn3)CC2)cc1 ZINC000073164548 563169593 /nfs/dbraw/zinc/16/95/93/563169593.db2.gz DUTWTXOACRXDLB-HSZRJFAPSA-N 0 0 435.597 3.537 1 0 IHAFRN CN1CCN(C(=O)N2CC(O[C@H](c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1 ZINC000073293232 563171912 /nfs/dbraw/zinc/17/19/12/563171912.db2.gz XFOVJUTVLYZJKU-LJQANCHMSA-N 0 0 435.355 3.546 1 0 IHAFRN Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc(C)c2[nH]1 ZINC000073296223 563172127 /nfs/dbraw/zinc/17/21/27/563172127.db2.gz ZPQBARADSDTGBA-UHFFFAOYSA-N 0 0 435.528 3.771 1 0 IHAFRN Cn1nc(N)c2c1cccc2C(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1 ZINC000084653478 563174997 /nfs/dbraw/zinc/17/49/97/563174997.db2.gz FLYCRDMYTAJQRM-UHFFFAOYSA-N 0 0 432.459 3.869 1 0 IHAFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@@H]1C)CC2 ZINC000095556090 563181452 /nfs/dbraw/zinc/18/14/52/563181452.db2.gz CLVDOAYACKFXOJ-XCRHUMRWSA-N 0 0 439.508 3.508 1 0 IHAFRN COc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 ZINC000095560883 563182343 /nfs/dbraw/zinc/18/23/43/563182343.db2.gz YQIBYOQCHNPMPP-UHFFFAOYSA-N 0 0 446.429 3.851 1 0 IHAFRN c1ccc2c(c1)nccc2[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCCCC1 ZINC000095568067 563183843 /nfs/dbraw/zinc/18/38/43/563183843.db2.gz KLKUYHNLLCMLHF-HSZRJFAPSA-N 0 0 428.496 3.557 3 0 IHAFRN O=c1[nH]c2ccccc2n1C1CCN([C@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 ZINC000095568433 563183905 /nfs/dbraw/zinc/18/39/05/563183905.db2.gz XMPUEPCJYBMDHR-QFIPXVFZSA-N 0 0 429.528 3.565 3 0 IHAFRN CSCC[C@H](c1nnnn1Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000095569122 563184017 /nfs/dbraw/zinc/18/40/17/563184017.db2.gz HOSPRIIRAQSJFT-PXRHPAFUSA-N 0 0 448.640 3.847 3 0 IHAFRN CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3c2cccc3F)cc(C)c1=O ZINC000095575690 563185844 /nfs/dbraw/zinc/18/58/44/563185844.db2.gz GTKXPBNPVIGANR-SANMLTNESA-N 0 0 439.494 3.784 1 0 IHAFRN CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000095576910 563186175 /nfs/dbraw/zinc/18/61/75/563186175.db2.gz BUWOQQNHKKRNJI-IZZNHLLZSA-N 0 0 446.547 3.934 1 0 IHAFRN Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1 ZINC000095586586 563189282 /nfs/dbraw/zinc/18/92/82/563189282.db2.gz IVYXCBVBLKBRMT-UHFFFAOYSA-N 0 0 447.630 3.706 1 0 IHAFRN COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(OC)nc4)ccc3n2)cc1 ZINC000095591955 563190426 /nfs/dbraw/zinc/19/04/26/563190426.db2.gz PKNHHUXYJAVWAN-UHFFFAOYSA-N 0 0 429.480 3.820 1 0 IHAFRN COc1ccc(-c2nc3ccc(Br)cn3c2CC(=O)N2CCCC2)cc1OC ZINC000095598733 563192256 /nfs/dbraw/zinc/19/22/56/563192256.db2.gz YGHHQELQXIOJLP-UHFFFAOYSA-N 0 0 444.329 3.946 3 0 IHAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000095602415 563193158 /nfs/dbraw/zinc/19/31/58/563193158.db2.gz QSKWHPZPRWMQFA-FQEVSTJZSA-N 0 0 443.563 3.623 3 0 IHAFRN CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1 ZINC000095604947 563193888 /nfs/dbraw/zinc/19/38/88/563193888.db2.gz MCFCYLCLAYXQIZ-UHFFFAOYSA-N 0 0 441.536 3.501 1 0 IHAFRN C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)NC(=N)OCC1(F)F ZINC000095605541 563194030 /nfs/dbraw/zinc/19/40/30/563194030.db2.gz MQEXMAQRIOGEIK-MRXNPFEDSA-N 0 0 448.323 3.567 1 0 IHAFRN COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC(C)C)n2)cc(OC)c1OC ZINC000096273922 563196972 /nfs/dbraw/zinc/19/69/72/563196972.db2.gz LOQBJVFKNDJJHJ-UHFFFAOYSA-N 0 0 438.488 3.523 1 0 IHAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](O)(CO)CO2 ZINC000118937107 571847115 /nfs/dbraw/zinc/84/71/15/571847115.db2.gz LAJZFNUUUUJYJR-UFPXLMGOSA-N 0 0 446.628 3.801 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12C[C@H](O)[C@H](C)CO2 ZINC000256430911 571858024 /nfs/dbraw/zinc/85/80/24/571858024.db2.gz MHNJMWLWHYJLNF-ZULNAPNZSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN 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Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1 ZINC000004057588 562941387 /nfs/dbraw/zinc/94/13/87/562941387.db2.gz BRWXIILGXJZAAE-UHFFFAOYSA-N 0 0 445.592 3.860 3 0 IHAFRN COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000008584104 562949959 /nfs/dbraw/zinc/94/99/59/562949959.db2.gz XPEYGMCYECRCEX-HXUWFJFHSA-N 0 0 425.460 3.889 3 0 IHAFRN COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1 ZINC000008586212 562950118 /nfs/dbraw/zinc/95/01/18/562950118.db2.gz VYJCEZBNXNZBJZ-UHFFFAOYSA-N 0 0 438.557 3.542 3 0 IHAFRN COc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)c(OC)c1 ZINC000008588979 562950994 /nfs/dbraw/zinc/95/09/94/562950994.db2.gz UWEUYMFQNJFHTH-QHCPKHFHSA-N 0 0 447.491 3.984 3 0 IHAFRN CCN(C(=O)Cn1c2ccccc2c(=O)n(Cc2ccccc2)c1=O)c1cccc(C)c1 ZINC000008680331 562961499 /nfs/dbraw/zinc/96/14/99/562961499.db2.gz JUAGQOYRRSYFLD-UHFFFAOYSA-N 0 0 427.504 3.573 3 0 IHAFRN COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC ZINC000011873232 562979608 /nfs/dbraw/zinc/97/96/08/562979608.db2.gz OOMFKEQEHNLCEF-LJQANCHMSA-N 0 0 436.508 3.566 3 0 IHAFRN Cc1cc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)on1 ZINC000012029166 562980486 /nfs/dbraw/zinc/98/04/86/562980486.db2.gz XVANTCTXWWDJOQ-UHFFFAOYSA-N 0 0 440.507 3.922 1 0 IHAFRN COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@@H]3c3nccs3)o2)c1 ZINC000012429635 562982138 /nfs/dbraw/zinc/98/21/38/562982138.db2.gz UVKLOUUGQZMCAC-QGZVFWFLSA-N 0 0 442.541 3.821 3 0 IHAFRN NC(=[NH2+])Nc1cccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)[O-])c2cccnc2)c1 ZINC000013589276 562996229 /nfs/dbraw/zinc/99/62/29/562996229.db2.gz YHWZOXYVBONVGT-IBGZPJMESA-N 0 0 435.509 3.947 1 0 IHAFRN CN1c2ccccc2C(c2ccccc2F)=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000013601706 562996810 /nfs/dbraw/zinc/99/68/10/562996810.db2.gz NIQAYAGJQYCQNK-HSZRJFAPSA-N 0 0 426.451 3.877 1 0 IHAFRN CC(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000013672060 563000048 /nfs/dbraw/zinc/00/00/48/563000048.db2.gz FSSRJGCUQHXTMR-UHFFFAOYSA-N 0 0 444.499 3.897 1 0 IHAFRN CCCCc1nc2ccn(C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013736750 563002394 /nfs/dbraw/zinc/00/23/94/563002394.db2.gz UJTSFCRAAJLWKT-UHFFFAOYSA-N 0 0 439.523 3.973 1 0 IHAFRN C=CC(=O)Nc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1cccc(C)c1 ZINC000013806957 563008539 /nfs/dbraw/zinc/00/85/39/563008539.db2.gz INXWPZVQQRCXEC-UHFFFAOYSA-N 0 0 447.539 3.907 1 0 IHAFRN C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O ZINC000013814186 563009186 /nfs/dbraw/zinc/00/91/86/563009186.db2.gz GKHCTHKFXGMKOO-KZULUSFZSA-N 0 0 446.276 3.796 3 0 aggregator IHAFRN CCCCS(=O)(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 ZINC000013817440 563009562 /nfs/dbraw/zinc/00/95/62/563009562.db2.gz JMRQKYLHNMMZSE-KRWDZBQOSA-N 0 0 430.570 3.610 1 0 IHAFRN COC(=O)N1CCc2c(OC)c(OC)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3 ZINC000014639552 563014698 /nfs/dbraw/zinc/01/46/98/563014698.db2.gz OHIWUCGEMVKNTO-HNNXBMFYSA-N 0 0 429.469 3.618 1 0 IHAFRN COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 ZINC000014971339 563016602 /nfs/dbraw/zinc/01/66/02/563016602.db2.gz YSVZFAOMEBOOSO-VWLOTQADSA-N 0 0 445.563 3.881 1 0 IHAFRN Cc1ccc(OCc2cc(C(=O)N3CCc4[nH]cnc4[C@H]3c3ccccn3)no2)cc1C ZINC000015934806 563018478 /nfs/dbraw/zinc/01/84/78/563018478.db2.gz BQYAZHRCYVSRLP-HSZRJFAPSA-N 0 0 429.480 3.776 3 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C ZINC000015936679 563018994 /nfs/dbraw/zinc/01/89/94/563018994.db2.gz RJPZXNCZLFGYTO-ZQDYSYBYSA-N 0 0 440.883 3.810 3 0 IHAFRN O=C1OCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293138 563030943 /nfs/dbraw/zinc/03/09/43/563030943.db2.gz QKJLOTFQPVMUTF-GMAHTHKFSA-N 0 0 427.495 3.611 1 0 IHAFRN O=C1NCCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378828 563031263 /nfs/dbraw/zinc/03/12/63/563031263.db2.gz WQOODOVISYLWMK-ISKFKSNPSA-N 0 0 440.538 3.574 1 0 IHAFRN CCCCC[C@H](CC(=O)[O-])N1CCc2cc(OCc3ccc(C(N)=[NH2+])cc3)ccc2C1=O ZINC000026568723 563033278 /nfs/dbraw/zinc/03/32/78/563033278.db2.gz SYZJEOIBDYXQLR-HXUWFJFHSA-N 0 0 437.540 3.972 1 0 IHAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 ZINC000026576792 563033712 /nfs/dbraw/zinc/03/37/12/563033712.db2.gz FGWXXWXEHXDODE-SFHVURJKSA-N 0 0 432.467 3.643 1 0 IHAFRN CCn1cnc2nc(Nc3nc(C)cs3)nc(NCc3ccc(OC)c(OC)c3)c21 ZINC000026745468 563036330 /nfs/dbraw/zinc/03/63/30/563036330.db2.gz OWABVZSQEMGFJD-UHFFFAOYSA-N 0 0 425.518 3.984 1 0 IHAFRN COc1cc([C@@H]2CC(=O)c3c(=O)c4cc(Cl)ccc4n(O)c3C2)cc(OC)c1OC ZINC000027091542 563039380 /nfs/dbraw/zinc/03/93/80/563039380.db2.gz IOMFLGBQEBUJLR-NSHDSACASA-N 0 0 429.856 3.831 1 0 IHAFRN COc1ccc([C@@H](CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523476 563056272 /nfs/dbraw/zinc/05/62/72/563056272.db2.gz DSEDFCDPZCTTHR-AREMUKBSSA-N 0 0 429.564 3.917 1 0 IHAFRN Cc1ccc([C@@H]2CN(C(=O)c3ccc(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)cc3)CCO2)cc1C ZINC000028524342 563056455 /nfs/dbraw/zinc/05/64/55/563056455.db2.gz OOAIEIJHUZOJKO-VXNXHJTFSA-N 0 0 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CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)[NH2+]CC)s1 ZINC000028827373 563066682 /nfs/dbraw/zinc/06/66/82/563066682.db2.gz KOUSVVALQNCETE-SJCJKPOMSA-N 0 0 438.544 3.866 1 0 IHAFRN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)[NH2+]CC)s1 ZINC000028827372 563066699 /nfs/dbraw/zinc/06/66/99/563066699.db2.gz KOUSVVALQNCETE-PXAZEXFGSA-N 0 0 438.544 3.866 1 0 IHAFRN CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)O)s1 ZINC000028827361 563066724 /nfs/dbraw/zinc/06/67/24/563066724.db2.gz BTJLPORGNBDFMK-YQQAZPJKSA-N 0 0 441.638 3.818 1 0 IHAFRN CCOC(=O)/C=C1\C[C@@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029470656 563080657 /nfs/dbraw/zinc/08/06/57/563080657.db2.gz LTYGGIVFRIUKSF-NISQSXRWSA-N 0 0 431.496 3.739 1 0 IHAFRN COc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029562668 563082408 /nfs/dbraw/zinc/08/24/08/563082408.db2.gz VTJWLHFZGLMJOJ-LADVCJOISA-N 0 0 445.559 3.622 1 0 IHAFRN 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CCC1(CC)C(=O)N(COC(=O)Nc2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000026008253 563028381 /nfs/dbraw/zinc/02/83/81/563028381.db2.gz VDQQCOXLEKWZIB-HXUWFJFHSA-N 0 0 446.525 3.650 1 0 IHAFRN CC(C)Cn1c2[nH]c(Cc3ccc(Br)cc3)nc2c(=O)n(C2CCC2)c1=O ZINC000026143881 563028843 /nfs/dbraw/zinc/02/88/43/563028843.db2.gz SYHLTCRIIMLFCJ-UHFFFAOYSA-N 0 0 431.334 3.621 1 0 IHAFRN CN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296463 563030947 /nfs/dbraw/zinc/03/09/47/563030947.db2.gz OJVLTRBLPKFAOC-LADGPHEKSA-N 0 0 440.538 3.527 1 0 IHAFRN CC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 ZINC000026507890 563032954 /nfs/dbraw/zinc/03/29/54/563032954.db2.gz ZHVBCUPUINHMJD-ZHBILRMLSA-N 0 0 429.557 3.503 1 0 IHAFRN COc1cc(CC(=O)NC[C@H](CCc2ccccc2)COC(=O)C(C)(C)C)ccc1O ZINC000026747235 563036434 /nfs/dbraw/zinc/03/64/34/563036434.db2.gz IEUFVHSHRGODGI-FQEVSTJZSA-N 0 0 427.541 3.898 1 0 IHAFRN CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 ZINC000026945661 563038071 /nfs/dbraw/zinc/03/80/71/563038071.db2.gz DOTYNYOUUZXEMK-FIXSFTCYSA-N 0 0 426.520 3.841 1 0 IHAFRN O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc32)CC1 ZINC000027197984 563040494 /nfs/dbraw/zinc/04/04/94/563040494.db2.gz PYMSCFFQHVXABZ-UHFFFAOYSA-N 0 0 426.586 3.518 1 0 IHAFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CCCCc2ccccc2)CCO1 ZINC000027708454 563045546 /nfs/dbraw/zinc/04/55/46/563045546.db2.gz GJDNUVCWFRSBNU-IBGZPJMESA-N 0 0 445.991 3.774 1 0 IHAFRN CCCc1c(OC)ccc2nc3c(c(CC)c21)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000028523405 563056297 /nfs/dbraw/zinc/05/62/97/563056297.db2.gz YLKZSEINBRUZET-SANMLTNESA-N 0 0 448.519 3.603 1 0 IHAFRN COc1ccc(CCCN2C=CC=C3C2=Nc2cc(OC)ccc2S(=O)(=O)N3C)cc1 ZINC000028638842 563059930 /nfs/dbraw/zinc/05/99/30/563059930.db2.gz FVPNDIFKEKJLDC-UHFFFAOYSA-N 0 0 439.537 3.714 1 0 IHAFRN C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 ZINC000028824487 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CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccc(OC)cc3)c2n1 ZINC000004238647 562942890 /nfs/dbraw/zinc/94/28/90/562942890.db2.gz MKJFKJDTRIGKQS-UHFFFAOYSA-N 0 0 426.480 3.775 1 0 IHAFRN COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733300 562943495 /nfs/dbraw/zinc/94/34/95/562943495.db2.gz ACJUMISZHGMFOV-DNQXCXABSA-N 0 0 445.519 3.668 3 0 IHAFRN CC[C@H]1CCCCN1S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758669 562943543 /nfs/dbraw/zinc/94/35/43/562943543.db2.gz ITGJBPBFKQTQCG-INIZCTEOSA-N 0 0 441.391 3.701 1 0 IHAFRN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 ZINC000008586196 562950124 /nfs/dbraw/zinc/95/01/24/562950124.db2.gz FCMYNNFNLZEDLH-VQPPSCEASA-N 0 0 436.560 3.544 3 0 IHAFRN Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@@H](C)c3ccccc3)cc1CC2 ZINC000008588888 562950957 /nfs/dbraw/zinc/95/09/57/562950957.db2.gz PFGVYLMDPGSHEK-KRWDZBQOSA-N 0 0 432.524 3.664 1 0 IHAFRN Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1 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429.420 3.532 1 0 IHAFRN O=C(NCCCCCC[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21)Nc1ccccc1 ZINC000013524219 562991494 /nfs/dbraw/zinc/99/14/94/562991494.db2.gz HFZQHWABRPOZHE-UHFFFAOYSA-N 0 0 428.558 3.809 1 0 IHAFRN Cc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1 ZINC000013559341 562993929 /nfs/dbraw/zinc/99/39/29/562993929.db2.gz FUYVLDWDHUHKJI-UHFFFAOYSA-N 0 0 444.528 3.949 1 0 IHAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1 ZINC000013601728 562996809 /nfs/dbraw/zinc/99/68/09/562996809.db2.gz LKNVCDRXNOTZEB-QFIPXVFZSA-N 0 0 428.423 3.558 1 0 IHAFRN COc1ccc([C@@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000013661442 562999692 /nfs/dbraw/zinc/99/96/92/562999692.db2.gz YWTDRWBDTLCIRW-LJQANCHMSA-N 0 0 437.492 3.963 3 0 IHAFRN COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1 ZINC000013740958 563003216 /nfs/dbraw/zinc/00/32/16/563003216.db2.gz SUKHVLAHDGZTPC-SANMLTNESA-N 0 0 446.455 3.831 1 0 IHAFRN O=C1O[C@](O)(c2ccc3c(c2)OCO3)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 ZINC000013761472 563005172 /nfs/dbraw/zinc/00/51/72/563005172.db2.gz XRNWLGYOIPZNLV-RUZDIDTESA-N 0 0 430.412 3.542 1 0 IHAFRN CCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1 ZINC000013794492 563007108 /nfs/dbraw/zinc/00/71/08/563007108.db2.gz MEFQGRNJRJHFMP-UHFFFAOYSA-N 0 0 441.395 3.955 1 0 IHAFRN O=C(Nc1ccccc1)C1(N(CCN2CCOCC2)C(=O)c2ccccc2)CCCCC1 ZINC000025314941 563027403 /nfs/dbraw/zinc/02/74/03/563027403.db2.gz TVTQTUFOUHQNLP-UHFFFAOYSA-N 0 0 435.568 3.803 3 0 IHAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CCCCC4)c3c2F)C1 ZINC000025963300 563027627 /nfs/dbraw/zinc/02/76/27/563027627.db2.gz QAORMUHKVFMXKK-AWEZNQCLSA-N 0 0 433.499 3.919 1 0 IHAFRN CCCc1nc(C)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026399651 563031849 /nfs/dbraw/zinc/03/18/49/563031849.db2.gz SJEDGFOTNWYBLX-UHFFFAOYSA-N 0 0 426.484 3.529 1 0 IHAFRN COc1cc2c(c(OC(C)=O)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000026577893 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/nfs/dbraw/zinc/17/81/00/563178100.db2.gz KUWJZFVZZLSOHK-CQSZACIVSA-N 0 0 432.304 3.973 1 0 IHAFRN CC(C)(C)OC(=O)N1CCC(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 ZINC000084731940 563178644 /nfs/dbraw/zinc/17/86/44/563178644.db2.gz DBAZGMHROHLDRP-UHFFFAOYSA-N 0 0 447.557 3.574 1 0 IHAFRN Cc1cccc(-c2nc(NCc3cccc(C(N)=O)c3)sc2-c2ccc3ncnn3c2)n1 ZINC000084733222 563178789 /nfs/dbraw/zinc/17/87/89/563178789.db2.gz RWKUOBJGDXCOKM-UHFFFAOYSA-N 0 0 441.520 3.934 1 0 IHAFRN Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 ZINC000095561636 563182509 /nfs/dbraw/zinc/18/25/09/563182509.db2.gz CYAJYYTXFRNRLB-UHFFFAOYSA-N 0 0 430.430 3.898 1 0 IHAFRN CCCS(=O)(=O)NCc1nc(-c2ccc3ncsc3c2)c(-c2nc(C)cs2)[nH]1 ZINC000095562916 563182772 /nfs/dbraw/zinc/18/27/72/563182772.db2.gz CDPSGMLFGCBADL-UHFFFAOYSA-N 0 0 433.584 3.948 1 0 IHAFRN Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)c(C)n1 ZINC000095565304 563183244 /nfs/dbraw/zinc/18/32/44/563183244.db2.gz GXYXIQHCEUSGBW-INIZCTEOSA-N 0 0 440.853 3.927 1 0 IHAFRN CCCCn1nnnc1[C@@H](c1ccccc1)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095568931 563184007 /nfs/dbraw/zinc/18/40/07/563184007.db2.gz ZBPADGIAKGEHBG-JOCHJYFZSA-N 0 0 431.544 3.543 3 0 IHAFRN O=C(Nc1ccc(F)cc1)[C@@H](CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000095570586 563184340 /nfs/dbraw/zinc/18/43/40/563184340.db2.gz GXYYHCIBJITKNL-JOCHJYFZSA-N 0 0 435.499 3.817 3 0 IHAFRN CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)nn(C(=O)c3ccccc3)c2C1 ZINC000095576197 563185919 /nfs/dbraw/zinc/18/59/19/563185919.db2.gz MHGLOVKRHTZKQX-UHFFFAOYSA-N 0 0 449.486 3.788 1 0 IHAFRN CCNC(=O)OCc1c(C)n2c(c1COC(=O)NCC)Cc1c3ccccc3n(C)c1C2 ZINC000095588724 563189441 /nfs/dbraw/zinc/18/94/41/563189441.db2.gz MNSJGJZRBGCVHQ-UHFFFAOYSA-N 0 0 438.528 3.733 1 0 IHAFRN CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 ZINC000095599077 563192384 /nfs/dbraw/zinc/19/23/84/563192384.db2.gz KAXZEBVECRSAJC-NLFFAJNJSA-N 0 0 426.557 3.815 3 0 IHAFRN O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccc(F)cc1 ZINC000095604268 563193656 /nfs/dbraw/zinc/19/36/56/563193656.db2.gz LBPYDPAJVXXFQE-OYRHQHFDSA-N 0 0 445.494 3.776 1 0 IHAFRN O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 ZINC000095866061 563194529 /nfs/dbraw/zinc/19/45/29/563194529.db2.gz MDCOJHIZRWUMFX-OYRHQHFDSA-N 0 0 445.494 3.696 1 0 IHAFRN COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC ZINC000095921114 563195047 /nfs/dbraw/zinc/19/50/47/563195047.db2.gz YLSKPWFLSHNDEO-UHFFFAOYSA-N 0 0 435.488 3.654 1 0 in-vitro IHAFRN O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CN12 ZINC000096168525 563195308 /nfs/dbraw/zinc/19/53/08/563195308.db2.gz QGEQPBCNUKFZGM-WMLDXEAASA-N 0 0 444.406 3.581 1 0 IHAFRN COCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 ZINC000096168780 563195310 /nfs/dbraw/zinc/19/53/10/563195310.db2.gz NZWBIKVWLHPTJP-UHFFFAOYSA-N 0 0 433.556 3.935 1 0 IHAFRN O=C(Cc1ccccc1)N1C[C@@H]2C(=O)N(c3ccc(OCC(F)(F)F)cc3)CC[C@@H]2C1 ZINC000096169517 563195391 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COc1cc([C@@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(N)oc21 ZINC000096934811 563199406 /nfs/dbraw/zinc/19/94/06/563199406.db2.gz JNAKHNJVOVQNJY-INIZCTEOSA-N 0 0 429.274 3.879 1 0 IHAFRN COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2OC)cc1 ZINC000096938638 563199792 /nfs/dbraw/zinc/19/97/92/563199792.db2.gz XDIXZWQFIJMCRC-RIYZIHGNSA-N 0 0 447.491 3.955 1 0 IHAFRN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12C[C@@H](O)[C@@H](C)CO2 ZINC000118936864 571845066 /nfs/dbraw/zinc/84/50/66/571845066.db2.gz MHNJMWLWHYJLNF-QNNBIQQUSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](O)(CO)CO2 ZINC000118937109 571847093 /nfs/dbraw/zinc/84/70/93/571847093.db2.gz LAJZFNUUUUJYJR-UWPVHBMLSA-N 0 0 446.628 3.801 1 0 endogenous,in-man IHAFRN CCO[C@@](C)(c1ccc(O)c(OC)c1)[C@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1 ZINC000095909801 291367442 /nfs/dbraw/zinc/36/74/42/291367442.db2.gz CURRQPYLUHXKAK-DVECYGJZSA-N 0 0 446.496 3.933 1 0 biogenic,in-vitro IHAFRN CCO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1cc(OC)c(OC)c(OC)c1 ZINC000095911405 291367448 /nfs/dbraw/zinc/36/74/48/291367448.db2.gz POCFXRQVXBCARH-HOOSLVGPSA-N 0 0 430.497 3.852 1 0 biogenic,in-vitro IHAFRN Cc1nn(-c2cccc(F)c2)c2c1c(C)cc(=O)n2CC(=O)N1CCCc2ccccc21 ZINC000008604730 132287104 /nfs/dbraw/zinc/28/71/04/132287104.db2.gz DLEPIUFTMPEUJT-UHFFFAOYSA-N 0 0 430.483 3.923 1 0 IHAFRN COCCNC(=O)[C@@]1(N2C[C@@H](CC(C)C)CC2=O)CC[C@@H]2Cc3ccccc3C[C@@H]2C1 ZINC000033436042 523914414 /nfs/dbraw/zinc/91/44/14/523914414.db2.gz GJOFMVSIWOKGKD-SGUKYYTLSA-N 0 0 426.601 3.598 2 0 IHAFRN O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1 ZINC000000977056 562919887 /nfs/dbraw/zinc/91/98/87/562919887.db2.gz JRJNCSVRPVTGQH-UHFFFAOYSA-N 0 0 429.549 3.991 3 0 IHAFRN COC(=O)[C@@H](C)Oc1cc(C)ccc1COc1ccc(-n2nc(C)n(C(F)F)c2=O)cc1 ZINC000000988292 562919904 /nfs/dbraw/zinc/91/99/04/562919904.db2.gz ZJGSKNDTBDEOBV-CQSZACIVSA-N 0 0 447.438 3.565 3 0 IHAFRN COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC ZINC000003661026 562937637 /nfs/dbraw/zinc/93/76/37/562937637.db2.gz HHGIZIQTSMFYJE-DHIUTWEWSA-N 0 0 431.492 3.956 3 0 IHAFRN CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003776910 562937671 /nfs/dbraw/zinc/93/76/71/562937671.db2.gz QXXZCEYQOMDEBC-UHFFFAOYSA-N 0 0 429.484 3.675 1 0 IHAFRN CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000004034749 562940907 /nfs/dbraw/zinc/94/09/07/562940907.db2.gz DXDJGDAKUPZGHP-HSZRJFAPSA-N 0 0 432.561 3.565 3 0 IHAFRN COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 ZINC000004238200 562942761 /nfs/dbraw/zinc/94/27/61/562942761.db2.gz CZXZFHGCGMJLDC-LJQANCHMSA-N 0 0 447.470 3.924 1 0 IHAFRN COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21 ZINC000004238247 562942822 /nfs/dbraw/zinc/94/28/22/562942822.db2.gz ULCSMRRYGCVUOV-UHFFFAOYSA-N 0 0 438.871 3.954 1 0 IHAFRN CC[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758667 562943546 /nfs/dbraw/zinc/94/35/46/562943546.db2.gz ITGJBPBFKQTQCG-MRXNPFEDSA-N 0 0 441.391 3.701 1 0 IHAFRN COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733305 562943553 /nfs/dbraw/zinc/94/35/53/562943553.db2.gz ACJUMISZHGMFOV-RPWUZVMVSA-N 0 0 445.519 3.668 3 0 IHAFRN C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@@H]3CN(C(=O)c4ccccc4)c4ccccc43)C[C@@H]21 ZINC000005923564 562945399 /nfs/dbraw/zinc/94/53/99/562945399.db2.gz DZZHRXBAOAEVDI-RJJVWVDVSA-N 0 0 432.520 3.621 1 0 IHAFRN COc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1OC ZINC000008588976 562950986 /nfs/dbraw/zinc/95/09/86/562950986.db2.gz ILDQMFDXNYNCKD-QHCPKHFHSA-N 0 0 447.491 3.984 3 0 IHAFRN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Br)c1 ZINC000008598266 562954238 /nfs/dbraw/zinc/95/42/38/562954238.db2.gz GNGRUOWBCWEOIC-UHFFFAOYSA-N 0 0 427.345 3.993 3 0 IHAFRN CCc1ccc(-n2nc(C)c3c2n(CC(=O)NCc2ccc(C)cc2)c(=O)cc3C)cc1 ZINC000008604255 562956321 /nfs/dbraw/zinc/95/63/21/562956321.db2.gz DNVPDNZSVHZABD-UHFFFAOYSA-N 0 0 428.536 3.991 1 0 IHAFRN O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl ZINC000011405026 562978802 /nfs/dbraw/zinc/97/88/02/562978802.db2.gz QUYIVHJZYMFJCW-UHFFFAOYSA-N 0 0 449.212 3.924 3 0 IHAFRN COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC ZINC000011873233 562979617 /nfs/dbraw/zinc/97/96/17/562979617.db2.gz OOMFKEQEHNLCEF-IBGZPJMESA-N 0 0 436.508 3.566 3 0 IHAFRN COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 ZINC000011995354 562980146 /nfs/dbraw/zinc/98/01/46/562980146.db2.gz PSRQTQHKJQSLCO-IBGZPJMESA-N 0 0 428.554 3.619 1 0 IHAFRN CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3ccccc3)c21 ZINC000012100047 562980761 /nfs/dbraw/zinc/98/07/61/562980761.db2.gz SIXRWSUKYNSLRT-UHFFFAOYSA-N 0 0 443.507 3.633 1 0 IHAFRN CSc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3cncs3)C2)cc1 ZINC000012130402 562980840 /nfs/dbraw/zinc/98/08/40/562980840.db2.gz YYNRONHJTOWKGC-UHFFFAOYSA-N 0 0 438.578 3.697 1 0 IHAFRN Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)cnn1-c1nccc(-c2ccco2)n1 ZINC000012126680 562980865 /nfs/dbraw/zinc/98/08/65/562980865.db2.gz HWPQPBYUMHFZCW-UHFFFAOYSA-N 0 0 443.507 3.709 1 0 IHAFRN Cc1cccc(CCN(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 ZINC000012872794 562983316 /nfs/dbraw/zinc/98/33/16/562983316.db2.gz BNZLIYGALQWLMW-NRFANRHFSA-N 0 0 438.553 3.925 3 0 IHAFRN O=C(Cc1ccccc1)NC1CCN(Cc2ccc(I)cc2)CC1 ZINC000013470616 562987794 /nfs/dbraw/zinc/98/77/94/562987794.db2.gz MHNMKBREJPOYKA-UHFFFAOYSA-N 0 0 434.321 3.615 1 0 IHAFRN CC[C@@H]1CN2CCc3c([nH]c4cccc(OCOC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473308 562988237 /nfs/dbraw/zinc/98/82/37/562988237.db2.gz FRHHUUGKNXWCTO-SZAQSYAXSA-N 0 0 428.529 3.799 1 0 IHAFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1cccc2c1ccn2C ZINC000013559419 562993879 /nfs/dbraw/zinc/99/38/79/562993879.db2.gz PIDIUJOXHKWXAQ-UHFFFAOYSA-N 0 0 447.539 3.975 1 0 IHAFRN C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@H](c3ccco3)O[C@]12C(=O)CO ZINC000013651837 562999296 /nfs/dbraw/zinc/99/92/96/562999296.db2.gz PMXJDMUVTFCSPF-SHSWWMDPSA-N 0 0 426.509 3.746 1 0 IHAFRN O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013657024 562999510 /nfs/dbraw/zinc/99/95/10/562999510.db2.gz BYWQTSOBKHONAO-DVECYGJZSA-N 0 0 433.508 3.545 3 0 IHAFRN CCCc1nc(CC)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737977 563002633 /nfs/dbraw/zinc/00/26/33/563002633.db2.gz QKGVRAAQWDBEOJ-UHFFFAOYSA-N 0 0 440.511 3.783 1 0 IHAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1 ZINC000013761470 563005169 /nfs/dbraw/zinc/00/51/69/563005169.db2.gz MAGGKBPCDJALCG-SANMLTNESA-N 0 0 446.455 3.831 1 0 IHAFRN CC(C)NC(=O)Nc1cccc(CN2CCCC[C@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798953 563007552 /nfs/dbraw/zinc/00/75/52/563007552.db2.gz ZPGNYUQVCLDPJA-NRFANRHFSA-N 0 0 437.544 3.919 1 0 IHAFRN CCC/C=C1/CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 ZINC000013828991 563010859 /nfs/dbraw/zinc/01/08/59/563010859.db2.gz ATAUUUJDIYOBDC-RQYCBZRCSA-N 0 0 433.492 3.934 3 0 IHAFRN COc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(C)c1 ZINC000013831761 563011227 /nfs/dbraw/zinc/01/12/27/563011227.db2.gz NBLFFXFEDJPSQM-QHCPKHFHSA-N 0 0 432.476 3.657 1 0 IHAFRN Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)ncn2)s1 ZINC000014952207 563015657 /nfs/dbraw/zinc/01/56/57/563015657.db2.gz HODIQRXHYIDLNM-UHFFFAOYSA-N 0 0 430.921 3.727 1 0 IHAFRN COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)cc1 ZINC000015703733 563018019 /nfs/dbraw/zinc/01/80/19/563018019.db2.gz VOGWFGBMEJZAIM-UHFFFAOYSA-N 0 0 426.494 3.822 1 0 IHAFRN CCCCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(OC)c(OC)c2)C1=O ZINC000015953748 563020390 /nfs/dbraw/zinc/02/03/90/563020390.db2.gz HGHBFGPEVDBSSW-NLFFAJNJSA-N 0 0 447.535 3.670 1 0 IHAFRN COc1ccc(C)cc1CN1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927153 563026047 /nfs/dbraw/zinc/02/60/47/563026047.db2.gz HBAHXUZJEDMSCG-QHCPKHFHSA-N 0 0 433.596 3.804 1 0 IHAFRN CC(C)(C)C(=O)Oc1coc(COC(=O)c2ccccc2OC(=O)C(C)(C)C)cc1=O ZINC000026003932 563028322 /nfs/dbraw/zinc/02/83/22/563028322.db2.gz UEFQXMVHRWHUDT-UHFFFAOYSA-N 0 0 430.453 3.900 1 0 IHAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC/C=C/c1ccc(OC)c(OC)c1 ZINC000026942125 563037962 /nfs/dbraw/zinc/03/79/62/563037962.db2.gz GQFOBPJRPMZALU-QZEKMECESA-N 0 0 431.529 3.647 1 0 IHAFRN CC[N@H+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000026978080 563038501 /nfs/dbraw/zinc/03/85/01/563038501.db2.gz FMZNULNMAWWOGP-UHFFFAOYSA-N 0 0 444.597 3.826 1 0 IHAFRN COc1ccc(-c2nc(CCc3nccn3C)nc3cc(OC)c(OC)cc32)cc1OC ZINC000027559763 563044096 /nfs/dbraw/zinc/04/40/96/563044096.db2.gz FPXIEGYHHITWFD-UHFFFAOYSA-N 0 0 434.496 3.850 1 0 IHAFRN Cc1c(CNc2cc(Br)ccc2Br)cnc2nc(N)nc(N)c12 ZINC000027562411 563044335 /nfs/dbraw/zinc/04/43/35/563044335.db2.gz XHHAAZJLZWLYLC-UHFFFAOYSA-N 0 0 438.127 3.635 1 0 IHAFRN CCCOC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000027856356 563047365 /nfs/dbraw/zinc/04/73/65/563047365.db2.gz LNFABDODCMRYRD-FDFHNCONSA-N 0 0 436.593 3.646 1 0 IHAFRN CN(CC1OCCO1)[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2NC12CCCCC2 ZINC000028118799 563051012 /nfs/dbraw/zinc/05/10/12/563051012.db2.gz PEWABYQTYMMFLB-DEOSSOPVSA-N 0 0 438.524 3.761 1 0 IHAFRN C[S@](=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 ZINC000028346764 563053066 /nfs/dbraw/zinc/05/30/66/563053066.db2.gz UQFXLZOZOJMMLE-MUUNZHRXSA-N 0 0 442.372 3.587 1 0 IHAFRN Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1 ZINC000028459812 563055011 /nfs/dbraw/zinc/05/50/11/563055011.db2.gz DLCHUMFICPXSNE-UHFFFAOYSA-N 0 0 433.530 3.602 1 0 IHAFRN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1 ZINC000028525229 563056704 /nfs/dbraw/zinc/05/67/04/563056704.db2.gz YILNPRPYCRADTF-UHFFFAOYSA-N 0 0 425.335 3.860 1 0 IHAFRN Cn1cccc1CNC(=O)c1n[nH]c2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028528601 563057173 /nfs/dbraw/zinc/05/71/73/563057173.db2.gz KZGFFOLRMVIQPW-AIFZUELHSA-N 0 0 430.552 3.954 1 0 IHAFRN O=C1NC(=O)C(=Cc2ccc(OC[C@H]3COc4cc(Br)ccc4O3)cc2)S1 ZINC000028714332 563063176 /nfs/dbraw/zinc/06/31/76/563063176.db2.gz BAQRTFHZKSTUQR-CGWJPAAUSA-N 0 0 448.294 3.992 1 0 IHAFRN O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)cc1 ZINC000028822852 563065766 /nfs/dbraw/zinc/06/57/66/563065766.db2.gz QADBQTBJESQGRH-RTWAWAEBSA-N 0 0 435.911 3.572 1 0 IHAFRN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)[NH+](C)C)s1 ZINC000028827400 563066664 /nfs/dbraw/zinc/06/66/64/563066664.db2.gz JEBOHMDITPRILC-DYVFJYSZSA-N 0 0 438.544 3.818 1 0 IHAFRN CCC[NH2+][C@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 ZINC000028827377 563066676 /nfs/dbraw/zinc/06/66/76/563066676.db2.gz NZXZPEFWHYKCMH-DYVFJYSZSA-N 0 0 438.544 3.948 1 0 IHAFRN COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1 ZINC000028862600 563066862 /nfs/dbraw/zinc/06/68/62/563066862.db2.gz VNUYVLKBYPHRDX-UHFFFAOYSA-N 0 0 426.436 3.662 1 0 IHAFRN O=C1Nc2c(cccc2I)C1(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000028884178 563067918 /nfs/dbraw/zinc/06/79/18/563067918.db2.gz VNJYEDZLQRQMLV-UHFFFAOYSA-N 0 0 443.240 3.989 1 0 IHAFRN CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1 ZINC000028951408 563069631 /nfs/dbraw/zinc/06/96/31/563069631.db2.gz RUOOPFXWFLREEM-AZGAKELHSA-N 0 0 433.552 3.571 1 0 IHAFRN CN(C)c1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1 ZINC000028951781 563069679 /nfs/dbraw/zinc/06/96/79/563069679.db2.gz ROESLTYJYYWMJD-UHFFFAOYSA-N 0 0 427.411 3.729 1 0 IHAFRN O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000028957559 563070424 /nfs/dbraw/zinc/07/04/24/563070424.db2.gz WMMPFEDUWXXXLN-GOSISDBHSA-N 0 0 426.460 3.565 1 0 IHAFRN COc1ccc([C@H](C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028957753 563070537 /nfs/dbraw/zinc/07/05/37/563070537.db2.gz ZQEJEBKLSLSYSP-MGPUTAFESA-N 0 0 436.961 3.769 1 0 IHAFRN C[C@@H]1CN(c2cccc([N-]S(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)[NH2+]1 ZINC000029124777 563074208 /nfs/dbraw/zinc/07/42/08/563074208.db2.gz SRHBHJZOQDZOTG-IYBDPMFKSA-N 0 0 428.583 3.798 1 0 IHAFRN O=C(CCc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1 ZINC000029127599 563074926 /nfs/dbraw/zinc/07/49/26/563074926.db2.gz WMBSUDUVFFGTTA-QFIPXVFZSA-N 0 0 427.508 3.916 1 0 IHAFRN COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000029213429 563076739 /nfs/dbraw/zinc/07/67/39/563076739.db2.gz RQKVNDGFOVLJKO-OAHLLOKOSA-N 0 0 439.339 3.641 1 0 IHAFRN O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)c1cccs1 ZINC000029217966 563076799 /nfs/dbraw/zinc/07/67/99/563076799.db2.gz AACBHVPVFHVVFF-SFHVURJKSA-N 0 0 443.594 3.795 1 0 IHAFRN COc1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=S)N(C)C)cc2)cc1 ZINC000029341668 563078475 /nfs/dbraw/zinc/07/84/75/563078475.db2.gz QDWYRJMUUDLMMF-QHCPKHFHSA-N 0 0 439.581 3.931 1 0 IHAFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@@H]3CCCN3C2=O)cc1O ZINC000029407894 563079651 /nfs/dbraw/zinc/07/96/51/563079651.db2.gz QIBUSAIWDNWHPY-INIZCTEOSA-N 0 0 425.481 3.732 1 0 IHAFRN Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)[O-] ZINC000029409456 563079694 /nfs/dbraw/zinc/07/96/94/563079694.db2.gz FMZZUYRGAFKBEJ-RPBOFIJWSA-N 0 0 444.531 3.584 1 0 IHAFRN C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F ZINC000029545279 563081662 /nfs/dbraw/zinc/08/16/62/563081662.db2.gz VBGWVQXIZQXHRH-LRTDBIEQSA-N 0 0 430.842 3.674 1 0 IHAFRN Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2c(F)cccc2F)cc1 ZINC000031908919 563083842 /nfs/dbraw/zinc/08/38/42/563083842.db2.gz YRSYXODRWQMJDA-QGZVFWFLSA-N 0 0 433.476 3.908 1 0 IHAFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O ZINC000034800005 563087131 /nfs/dbraw/zinc/08/71/31/563087131.db2.gz VFRFZAHRSWUZQO-GOSISDBHSA-N 0 0 429.883 3.624 1 0 IHAFRN CCOC(=O)[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 ZINC000035050000 563089082 /nfs/dbraw/zinc/08/90/82/563089082.db2.gz LLBCMMLRLOVCFI-LJQANCHMSA-N 0 0 444.896 3.643 1 0 IHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccccc2F)c1-c1cccc(Cl)c1 ZINC000036088260 563090801 /nfs/dbraw/zinc/09/08/01/563090801.db2.gz VNSQMHJPVJKTNQ-UHFFFAOYSA-N 0 0 435.850 3.958 1 0 IHAFRN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)cccc2o1 ZINC000036351875 563093432 /nfs/dbraw/zinc/09/34/32/563093432.db2.gz QBCUHKWADQSBQG-UHFFFAOYSA-N 0 0 440.883 3.570 1 0 IHAFRN O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O ZINC000036388430 563094796 /nfs/dbraw/zinc/09/47/96/563094796.db2.gz PHXDEYBFLUAFAT-UHFFFAOYSA-N 0 0 429.856 3.786 3 0 IHAFRN COc1ccc2c(c1)c(CC(=O)OCCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000039649621 563099269 /nfs/dbraw/zinc/09/92/69/563099269.db2.gz LANXVEISFSOCAG-UHFFFAOYSA-N 0 0 443.883 3.949 1 0 IHAFRN Nc1nc(=S)[nH]c2c1[C@H](c1ccc(N3CCCCC3)cc1)c1c(=O)[nH]c(=S)[nH]c1N2 ZINC000040411580 563101749 /nfs/dbraw/zinc/10/17/49/563101749.db2.gz JBJVQMPGIMNLQM-LBPRGKRZSA-N 0 0 439.570 3.695 1 0 IHAFRN NC(=O)c1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1 ZINC000040412110 563101862 /nfs/dbraw/zinc/10/18/62/563101862.db2.gz LJAFWPZOQBHMDS-UHFFFAOYSA-N 0 0 428.471 3.868 1 0 IHAFRN CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 ZINC000040413205 563101976 /nfs/dbraw/zinc/10/19/76/563101976.db2.gz LNOMZGGJGBXFOZ-RTWAWAEBSA-N 0 0 440.565 3.515 1 0 IHAFRN COc1ccc(C(=O)Nc2cccc3c2N(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000040576185 563105287 /nfs/dbraw/zinc/10/52/87/563105287.db2.gz UPLLOWNVFYHXFL-UHFFFAOYSA-N 0 0 438.505 3.708 1 0 IHAFRN COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2OC1=O ZINC000040862991 563108400 /nfs/dbraw/zinc/10/84/00/563108400.db2.gz VWBNKCDXJTZDIT-IBGZPJMESA-N 0 0 437.448 3.531 1 0 IHAFRN CCO[C@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccccc3OC)CC2)cc1)C(=O)[O-] ZINC000040951616 563114007 /nfs/dbraw/zinc/11/40/07/563114007.db2.gz TUWOUVIQRZQVNZ-XMMPIXPASA-N 0 0 425.525 3.896 1 0 IHAFRN C[C@@H](CN1CCC(n2c(=O)[nH]c3c2cccc3F)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000040955736 563114654 /nfs/dbraw/zinc/11/46/54/563114654.db2.gz HVPKELASWXWVPG-AWEZNQCLSA-N 0 0 430.911 3.578 1 0 IHAFRN CC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]31)C2(C)C ZINC000042876912 563115807 /nfs/dbraw/zinc/11/58/07/563115807.db2.gz KYBCKZPKDGOQLN-PHSVILLSSA-N 0 0 438.605 3.524 1 0 IHAFRN CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cccc(-c4ccccn4)c3)nn2)c1 ZINC000043117551 563118623 /nfs/dbraw/zinc/11/86/23/563118623.db2.gz UUTWVNZEPNZADQ-UHFFFAOYSA-N 0 0 435.509 3.875 1 0 IHAFRN O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1 ZINC000043120072 563118755 /nfs/dbraw/zinc/11/87/55/563118755.db2.gz NUCKPGAAPQPKDM-UHFFFAOYSA-N 0 0 430.291 3.724 1 0 IHAFRN COc1cccc(Cc2cc(C)nn(CC(=O)Oc3ccc(Br)cc3)c2=O)c1 ZINC000043123097 563118982 /nfs/dbraw/zinc/11/89/82/563118982.db2.gz QSYAYDRWELDNEK-UHFFFAOYSA-N 0 0 443.297 3.519 1 0 IHAFRN CC[C@H](Nc1nc(N)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1)c1ccc2ccccc2c1 ZINC000045286926 563128415 /nfs/dbraw/zinc/12/84/15/563128415.db2.gz ZEWSLAWGLRTKKV-SFTDATJTSA-N 0 0 442.523 3.792 1 0 IHAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ncccc4c3)CC2)c2ccccc21 ZINC000045300143 563129046 /nfs/dbraw/zinc/12/90/46/563129046.db2.gz NJHXQCFMMHFIRQ-UHFFFAOYSA-N 0 0 436.537 3.580 1 0 IHAFRN CC(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1 ZINC000045334319 563130945 /nfs/dbraw/zinc/13/09/45/563130945.db2.gz KAYBYHOOMQFOKH-HXUWFJFHSA-N 0 0 434.475 3.962 1 0 IHAFRN O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1 ZINC000045357049 563132761 /nfs/dbraw/zinc/13/27/61/563132761.db2.gz KSXBJBDPHYBSET-UHFFFAOYSA-N 0 0 434.439 3.971 1 0 IHAFRN CC(C)(C)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1 ZINC000049035500 563136289 /nfs/dbraw/zinc/13/62/89/563136289.db2.gz OTPAEAQVAUSARI-UHFFFAOYSA-N 0 0 439.541 3.909 1 0 IHAFRN Cc1cccc(NC(=O)Nc2cccc(-c3nc4c(ncn4C)c(NCCCO)n3)c2)c1 ZINC000049036365 563136431 /nfs/dbraw/zinc/13/64/31/563136431.db2.gz ZEIICJKVSYEMQP-UHFFFAOYSA-N 0 0 431.500 3.777 1 0 IHAFRN CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cc[nH]c4)c3)nn2)c1 ZINC000060582108 563147113 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ZINC000013473309 562988186 /nfs/dbraw/zinc/98/81/86/562988186.db2.gz MNVWWRHGGKCWDF-SZAQSYAXSA-N 0 0 426.513 3.742 1 0 IHAFRN Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cn1 ZINC000013487670 562989423 /nfs/dbraw/zinc/98/94/23/562989423.db2.gz HWLOTFLJLWOMHZ-UHFFFAOYSA-N 0 0 431.517 3.733 1 0 IHAFRN CCOC(=O)c1cc(COc2ccccc2)cn1S(=O)(=O)c1cc(Cl)ccc1N ZINC000013558264 562993616 /nfs/dbraw/zinc/99/36/16/562993616.db2.gz ATZCDBKPHXPNRM-UHFFFAOYSA-N 0 0 434.901 3.716 1 0 IHAFRN Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559678 562994004 /nfs/dbraw/zinc/99/40/04/562994004.db2.gz XYFYDMWBHKXERO-UHFFFAOYSA-N 0 0 442.901 3.813 1 0 IHAFRN O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1 ZINC000013584930 562995046 /nfs/dbraw/zinc/99/50/46/562995046.db2.gz JGXUCEXYUKMDKB-UHFFFAOYSA-N 0 0 436.265 3.893 1 0 IHAFRN O=S(=O)([N-]c1ccc2ccn(CC[NH+]3CCCC3)c2c1)c1c(Cl)nc2sccn21 ZINC000013611703 562997866 /nfs/dbraw/zinc/99/78/66/562997866.db2.gz KHSVTQPJGFBVJP-UHFFFAOYSA-N 0 0 449.989 3.901 1 0 IHAFRN O=S(=O)([N-]c1ccc2c(ccn2CC[NH+]2CCCC2)c1)c1c(Cl)nc2sccn21 ZINC000013611685 562997869 /nfs/dbraw/zinc/99/78/69/562997869.db2.gz QOOWDQCUBAWIJN-UHFFFAOYSA-N 0 0 449.989 3.901 1 0 IHAFRN CONC(=O)c1cc(Nc2ncnn3cc(-c4nc(C)no4)c(C(C)C)c23)c(F)cc1F ZINC000013645300 562998606 /nfs/dbraw/zinc/99/86/06/562998606.db2.gz PFPXVMRFOYULPT-UHFFFAOYSA-N 0 0 443.414 3.524 1 0 IHAFRN CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccnc3)c(F)c2)C(=O)O1 ZINC000013648784 562998856 /nfs/dbraw/zinc/99/88/56/562998856.db2.gz LUXKDZSJXLKPGW-IJMVCFSESA-N 0 0 434.265 3.575 1 0 IHAFRN CN1[C@H]2c3nc4ccccc4n3C[C@H]2C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 ZINC000013660593 562999559 /nfs/dbraw/zinc/99/95/59/562999559.db2.gz KIKXSUICCPMQOQ-MDASCCDHSA-N 0 0 430.430 3.626 3 0 IHAFRN CC(C)(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000013672050 563000010 /nfs/dbraw/zinc/00/00/10/563000010.db2.gz VSGUJUNKCKRYFS-UHFFFAOYSA-N 0 0 444.499 3.897 1 0 IHAFRN Cc1cccc(NC(=O)N[C@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1 ZINC000013734849 563002268 /nfs/dbraw/zinc/00/22/68/563002268.db2.gz QYERABWMFRRINX-MTNXOHHFSA-N 0 0 445.567 3.988 1 0 IHAFRN COC(=O)c1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 ZINC000013761465 563005187 /nfs/dbraw/zinc/00/51/87/563005187.db2.gz JDCWQSVRRACVNZ-AREMUKBSSA-N 0 0 444.439 3.600 1 0 IHAFRN C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C ZINC000013814956 563009332 /nfs/dbraw/zinc/00/93/32/563009332.db2.gz SHZIIRHXBSCNRY-HIOFZZNASA-N 0 0 442.464 3.604 1 0 IHAFRN CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000014083553 563014383 /nfs/dbraw/zinc/01/43/83/563014383.db2.gz ITBPZZNHRABSGN-UHFFFAOYSA-N 0 0 440.525 3.916 1 0 IHAFRN C[NH+](C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964603 563016281 /nfs/dbraw/zinc/01/62/81/563016281.db2.gz LOTDJSIGSZFYQP-UHFFFAOYSA-N 0 0 445.585 3.818 1 0 IHAFRN 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563031609 /nfs/dbraw/zinc/03/16/09/563031609.db2.gz RSUGXGPBFQPEPC-NHCUHLMSSA-N 0 0 428.504 3.594 1 0 IHAFRN COc1cc(-c2nn[nH]n2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486782 563032330 /nfs/dbraw/zinc/03/23/30/563032330.db2.gz VHGHDGMJHAOXIJ-UHFFFAOYSA-N 0 0 433.472 3.764 1 0 IHAFRN Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@@H]4CCCO4)CC3)sc1CCO2 ZINC000026486916 563032461 /nfs/dbraw/zinc/03/24/61/563032461.db2.gz PQAHPKKBCMEGKW-IBGZPJMESA-N 0 0 427.570 3.883 1 0 IHAFRN CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 ZINC000026720924 563035679 /nfs/dbraw/zinc/03/56/79/563035679.db2.gz UIVKNRTZXOCUIF-AVTWCMNWSA-N 0 0 448.412 3.546 1 0 IHAFRN O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCC(F)(F)F)c1 ZINC000026832133 563037251 /nfs/dbraw/zinc/03/72/51/563037251.db2.gz ALOZKWJMOSIUDQ-UHFFFAOYSA-N 0 0 428.354 3.921 1 0 IHAFRN Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1 ZINC000026944781 563038058 /nfs/dbraw/zinc/03/80/58/563038058.db2.gz PSYRTWUKQHIIKF-UHFFFAOYSA-N 0 0 428.964 3.721 1 0 IHAFRN CC(C)CCCN1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 ZINC000027102153 563039657 /nfs/dbraw/zinc/03/96/57/563039657.db2.gz VZMKKJHOVVQXEL-VXKWHMMOSA-N 0 0 445.604 3.523 1 0 IHAFRN NC(=O)c1cn(-c2ccc(O)cc2C(F)(F)F)c2cc(-c3ccncc3)ccc2c1=O ZINC000027307919 563041282 /nfs/dbraw/zinc/04/12/82/563041282.db2.gz CLAWODBMLZUDJL-UHFFFAOYSA-N 0 0 425.366 3.876 1 0 IHAFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C ZINC000027434889 563042355 /nfs/dbraw/zinc/04/23/55/563042355.db2.gz KLFCITQQWINCGX-AGHHOFFYSA-N 0 0 446.588 3.605 1 0 IHAFRN CC(C)(C)OC(=O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1 ZINC000028251869 563052280 /nfs/dbraw/zinc/05/22/80/563052280.db2.gz PHBYXZOOMZWWIN-VXKWHMMOSA-N 0 0 430.504 3.943 1 0 IHAFRN O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000028338055 563052776 /nfs/dbraw/zinc/05/27/76/563052776.db2.gz YPQCBLMXONCPEU-FEAKQIBJSA-N 0 0 429.760 3.894 1 0 IHAFRN COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc32)cc(OC)c1OC ZINC000028381209 563054035 /nfs/dbraw/zinc/05/40/35/563054035.db2.gz LGOKFFMHRVCNOX-STZQEDGTSA-N 0 0 436.460 3.571 1 0 IHAFRN COC(=O)[C@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O ZINC000028522053 563056022 /nfs/dbraw/zinc/05/60/22/563056022.db2.gz DRCHMALUAJMADT-MGPUTAFESA-N 0 0 442.867 3.830 1 0 IHAFRN O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)CCC2 ZINC000028524347 563056430 /nfs/dbraw/zinc/05/64/30/563056430.db2.gz XHPNQUYPNWDBOK-FGZHOGPDSA-N 0 0 429.472 3.671 1 0 IHAFRN O=C1c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C2N1CC(F)(F)F ZINC000028524539 563056523 /nfs/dbraw/zinc/05/65/23/563056523.db2.gz WHQRMTCBEHEOIT-QGZVFWFLSA-N 0 0 439.441 3.806 1 0 IHAFRN CC(C)c1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](OC(N)=O)[C@@]3(C)CC[C@H]21 ZINC000028711110 563062670 /nfs/dbraw/zinc/06/26/70/563062670.db2.gz JZPSQZKMJJXLBT-MHWOKQQKSA-N 0 0 436.574 3.712 1 0 IHAFRN COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC ZINC000028713900 563063169 /nfs/dbraw/zinc/06/31/69/563063169.db2.gz LHLZWQUFUNHDHT-VQTJNVASSA-N 0 0 447.539 3.503 1 0 IHAFRN CC(C)c1ccc(SCC(=O)N2CCOC[C@@H]2C(=O)OCCCc2cccnc2)cc1 ZINC000028863768 563067074 /nfs/dbraw/zinc/06/70/74/563067074.db2.gz OEKIMMDQGPSODM-JOCHJYFZSA-N 0 0 442.581 3.701 1 0 IHAFRN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 ZINC000028958643 563070628 /nfs/dbraw/zinc/07/06/28/563070628.db2.gz RSLNXBMXQOPLKD-UHFFFAOYSA-N 0 0 448.426 3.883 1 0 IHAFRN CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000029125972 563074564 /nfs/dbraw/zinc/07/45/64/563074564.db2.gz UMYKNIKQHNBUAE-ICSRWYNCSA-N 0 0 432.561 3.773 1 0 IHAFRN COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccc(N(C)C)cc2)cc1 ZINC000029408736 563079692 /nfs/dbraw/zinc/07/96/92/563079692.db2.gz CDZCZGKIWKGBRG-UHFFFAOYSA-N 0 0 426.494 3.781 1 0 IHAFRN CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)[C@H]1OCCO ZINC000029486234 563081360 /nfs/dbraw/zinc/08/13/60/563081360.db2.gz REJAKGMXVWSVSA-ZYSHUDEJSA-N 0 0 443.466 3.686 1 0 IHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccccc2F)c1-c1cccc(F)c1F ZINC000036088274 563090854 /nfs/dbraw/zinc/09/08/54/563090854.db2.gz WQCOYHWSQLUYIH-UHFFFAOYSA-N 0 0 437.385 3.583 1 0 IHAFRN CCCn1c2nc(C34CCC(O)(CC3)CC4)nc-2c2n(c1=O)C[C@@H](Cc1ccccc1)N2 ZINC000036273977 563092472 /nfs/dbraw/zinc/09/24/72/563092472.db2.gz PTDZEHMCWDDBLT-SGAUDOEVSA-N 0 0 433.556 3.770 1 0 IHAFRN CC(C)(C)CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 ZINC000040394020 563100386 /nfs/dbraw/zinc/10/03/86/563100386.db2.gz KXVBARMBWFHBKV-WYVHHVQNSA-N 0 0 429.282 3.629 1 0 IHAFRN CN(CCC[N@H+](C)CCCCC(=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040412931 563101969 /nfs/dbraw/zinc/10/19/69/563101969.db2.gz BJGDJZUAZOSFJQ-UHFFFAOYSA-N 0 0 427.545 3.926 1 0 IHAFRN OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc54)CC3)nc2)CC1 ZINC000040420947 563102267 /nfs/dbraw/zinc/10/22/67/563102267.db2.gz VTOXWJFHHUSEIN-UHFFFAOYSA-N 0 0 437.547 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CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(C)cc3C)c2c1C(C)C ZINC000028704476 563061840 /nfs/dbraw/zinc/06/18/40/563061840.db2.gz FWYYSZWAUQVIEV-UHFFFAOYSA-N 0 0 425.489 3.681 1 0 IHAFRN CC1(C)C(=O)N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S1(=O)=O ZINC000028824549 563066151 /nfs/dbraw/zinc/06/61/51/563066151.db2.gz WKBKYSCEUCTGQD-UHFFFAOYSA-N 0 0 429.517 3.885 1 0 IHAFRN COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1 ZINC000028862588 563066829 /nfs/dbraw/zinc/06/68/29/563066829.db2.gz INRIIUBXDAGQHA-UHFFFAOYSA-N 0 0 445.866 3.924 1 0 IHAFRN COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(Cl)cc4)nn23)cc1 ZINC000028862582 563066866 /nfs/dbraw/zinc/06/68/66/563066866.db2.gz BVEZIYPLUYORNU-UHFFFAOYSA-N 0 0 445.866 3.924 1 0 IHAFRN COc1ccc(Cn2cnc3c2nc(I)nc3-c2ccco2)cc1 ZINC000028877695 563067723 /nfs/dbraw/zinc/06/77/23/563067723.db2.gz GUDKXSDAJRCSRC-UHFFFAOYSA-N 0 0 432.221 3.748 1 0 IHAFRN COc1cccc(CCN2C(=O)COc3ccc(C=C4SC(=S)NC4=O)cc32)c1 ZINC000028883468 563067960 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ZINC000040413860 563102007 /nfs/dbraw/zinc/10/20/07/563102007.db2.gz HTAUJXQLLAAXGC-UHFFFAOYSA-N 0 0 437.519 3.675 1 0 IHAFRN O=c1cc(CNC=C2C(=O)NC(=O)c3ccc(C4CCCC4)cc32)[nH]cc1-c1ccoc1 ZINC000040421869 563102328 /nfs/dbraw/zinc/10/23/28/563102328.db2.gz OZOLFJMARMOUPD-UUYOSTAYSA-N 0 0 429.476 3.693 1 0 IHAFRN O=C(Nc1cc(-c2ccccc2)[nH]n1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000040422592 563102433 /nfs/dbraw/zinc/10/24/33/563102433.db2.gz KHMDATMNRPBGFF-UHFFFAOYSA-N 0 0 431.525 3.949 1 0 IHAFRN CCO[C@@H](Cc1ccc(OCC[N@H+]2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)[O-] ZINC000040422939 563102483 /nfs/dbraw/zinc/10/24/83/563102483.db2.gz ZEQYJIZWUVJHMZ-DEOSSOPVSA-N 0 0 425.525 3.896 1 0 IHAFRN COc1cccc(-c2cnc(NC(=O)N3CCC4(CC3)OC(=O)c3ccccc34)nc2)c1 ZINC000040429670 563103243 /nfs/dbraw/zinc/10/32/43/563103243.db2.gz AHOCDNAVZUWHDJ-UHFFFAOYSA-N 0 0 430.464 3.846 1 0 IHAFRN O=C1CCC(=O)N1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040567854 563105128 /nfs/dbraw/zinc/10/51/28/563105128.db2.gz 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C[C@@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)nc1 ZINC000045484440 563134218 /nfs/dbraw/zinc/13/42/18/563134218.db2.gz KDLLHJVVUKOKAC-LJQANCHMSA-N 0 0 425.536 3.996 1 0 IHAFRN C[C@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)nc1 ZINC000045484437 563134283 /nfs/dbraw/zinc/13/42/83/563134283.db2.gz KDLLHJVVUKOKAC-IBGZPJMESA-N 0 0 425.536 3.996 1 0 IHAFRN O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH]cn2)CC1 ZINC000045497731 563134598 /nfs/dbraw/zinc/13/45/98/563134598.db2.gz BUGHSNCZMAOYPW-UHFFFAOYSA-N 0 0 431.945 3.786 1 0 IHAFRN Nc1nc(=S)[nH]c(N)c1[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000053122823 563141023 /nfs/dbraw/zinc/14/10/23/563141023.db2.gz OBXRCCNOSASWDZ-AWEZNQCLSA-N 0 0 447.347 3.694 1 0 IHAFRN O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(N2C(=O)CNc3ccccc32)CC1 ZINC000053164722 563141189 /nfs/dbraw/zinc/14/11/89/563141189.db2.gz XQXOVBCTCSGNPM-UHFFFAOYSA-N 0 0 443.887 3.628 1 0 IHAFRN CCOC(=O)c1c2cc(Cn3ccnc3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058568891 563144654 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0 0 448.475 3.505 3 0 IHAFRN CC(C)S(=O)(=O)N1CCC[C@H](c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)C1 ZINC000061930663 563150659 /nfs/dbraw/zinc/15/06/59/563150659.db2.gz XKLPQKYOTPJUIU-LBPRGKRZSA-N 0 0 429.901 3.637 3 0 IHAFRN COc1ccc2cc([C@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1 ZINC000061931015 563150782 /nfs/dbraw/zinc/15/07/82/563150782.db2.gz RBBCDZIRIDAAOM-INIZCTEOSA-N 0 0 445.475 3.875 3 0 IHAFRN CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@@H]1c1ccc(F)c(Cl)c1 ZINC000061958777 563151923 /nfs/dbraw/zinc/15/19/23/563151923.db2.gz DPOZKTGEDJWCLB-GOSISDBHSA-N 0 0 442.896 3.643 3 0 IHAFRN NC(=O)Cn1cc(-c2cc3c[nH]nc3c(-c3cc4ccccc4s3)c2)c2nc(N)ncc21 ZINC000063298087 563152273 /nfs/dbraw/zinc/15/22/73/563152273.db2.gz IJNGXROUMFEKDB-UHFFFAOYSA-N 0 0 439.504 3.924 1 0 IHAFRN c1ccc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)nc1 ZINC000064453651 563153486 /nfs/dbraw/zinc/15/34/86/563153486.db2.gz HOLNDMDFKLWNIW-UHFFFAOYSA-N 0 0 440.507 3.877 1 0 IHAFRN NS(=O)(=O)c1cc(C(=O)Cn2c3ccccc3nc2Cc2ccccc2)ccc1Cl ZINC000064527587 563154600 /nfs/dbraw/zinc/15/46/00/563154600.db2.gz UUAIBIWLOHLXLK-UHFFFAOYSA-N 0 0 439.924 3.811 1 0 IHAFRN CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000066259540 563160555 /nfs/dbraw/zinc/16/05/55/563160555.db2.gz QYNDTUFLQDDZDT-MRXNPFEDSA-N 0 0 427.473 3.504 1 0 IHAFRN COc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1 ZINC000071315869 563161849 /nfs/dbraw/zinc/16/18/49/563161849.db2.gz WRFJDMAYWYYANT-UHFFFAOYSA-N 0 0 435.528 3.634 1 0 IHAFRN O=C(COc1ccc(C=C2SC(=O)NC2=O)cc1)Nc1ccc(Br)cc1 ZINC000071329850 563162316 /nfs/dbraw/zinc/16/23/16/563162316.db2.gz OCKFBLVRHGIDID-DHDCSXOGSA-N 0 0 433.283 3.791 1 0 IHAFRN CC(=O)N=c1[nH]c2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1 ZINC000071316415 563161991 /nfs/dbraw/zinc/16/19/91/563161991.db2.gz VFIWMJNJFABHOD-UHFFFAOYSA-N 0 0 439.825 3.980 1 0 IHAFRN C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(Br)cc2)C1=O ZINC000072106346 563163071 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CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1cnccc1C(=O)O2 ZINC000084596636 563174129 /nfs/dbraw/zinc/17/41/29/563174129.db2.gz CXATWLVOEUMHKK-UHFFFAOYSA-N 0 0 449.486 3.965 1 0 IHAFRN CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)c1 ZINC000084690087 563176314 /nfs/dbraw/zinc/17/63/14/563176314.db2.gz OUGATYDRTRRXPN-UHFFFAOYSA-N 0 0 439.541 3.818 1 0 IHAFRN Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1 ZINC000084704150 563176592 /nfs/dbraw/zinc/17/65/92/563176592.db2.gz CPBSLAZOCYUNLG-NRFANRHFSA-N 0 0 445.548 3.541 1 0 IHAFRN COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c21 ZINC000084710044 563177227 /nfs/dbraw/zinc/17/72/27/563177227.db2.gz BZGUZIKYAMYVPO-UHFFFAOYSA-N 0 0 449.457 3.741 1 0 IHAFRN O=C([O-])[C@H](C[C@H]1[NH2+]Cc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730497 563178540 /nfs/dbraw/zinc/17/85/40/563178540.db2.gz UCNPNVDHYOUWLU-MSOLQXFVSA-N 0 0 437.323 3.956 1 0 IHAFRN CC(=O)OCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000084741395 563179067 /nfs/dbraw/zinc/17/90/67/563179067.db2.gz LJWXPJMMGOJTTH-UHFFFAOYSA-N 0 0 447.915 3.576 1 0 IHAFRN CC(=O)O[C@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000084741702 563179186 /nfs/dbraw/zinc/17/91/86/563179186.db2.gz GRYQATINRYFQLB-INIZCTEOSA-N 0 0 447.915 3.922 1 0 IHAFRN Cn1nnnc1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000095560957 563182326 /nfs/dbraw/zinc/18/23/26/563182326.db2.gz DLTXTHJGLDWETN-UHFFFAOYSA-N 0 0 432.720 3.562 1 0 IHAFRN Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000095563825 563183009 /nfs/dbraw/zinc/18/30/09/563183009.db2.gz JDTIJKSABSGJEM-UHFFFAOYSA-N 0 0 432.720 3.791 1 0 IHAFRN COc1ccc(NC(=O)[C@H]2c3ccccc3OCC(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000095566714 563183578 /nfs/dbraw/zinc/18/35/78/563183578.db2.gz GVKZHXKYWGESHC-XMMPIXPASA-N 0 0 446.459 3.525 3 0 IHAFRN Cc1ccc(S(=O)(=O)NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095567841 563183850 /nfs/dbraw/zinc/18/38/50/563183850.db2.gz KUHVDRLMODMHFI-UHFFFAOYSA-N 0 0 430.551 3.583 3 0 IHAFRN Cc1c(C2=NC(=S)N[C@@H](c3ccc(Br)cc3)C2)nnn1Cc1ccccc1 ZINC000095574700 563185432 /nfs/dbraw/zinc/18/54/32/563185432.db2.gz FDVJGINHELRNNB-QGZVFWFLSA-N 0 0 440.370 3.957 1 0 IHAFRN C[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 ZINC000095597894 563191961 /nfs/dbraw/zinc/19/19/61/563191961.db2.gz BIZKOGDKLWMQPY-WJOKGBTCSA-N 0 0 435.549 3.896 1 0 IHAFRN Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4cnccn43)n2)cc1 ZINC000095598093 563192077 /nfs/dbraw/zinc/19/20/77/563192077.db2.gz BYMAMOGTZOVXFV-UHFFFAOYSA-N 0 0 436.479 3.633 1 0 IHAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 ZINC000095602414 563193110 /nfs/dbraw/zinc/19/31/10/563193110.db2.gz QSKWHPZPRWMQFA-HXUWFJFHSA-N 0 0 443.563 3.623 3 0 IHAFRN O=C(NCc1ccccc1)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 ZINC000095603100 563193358 /nfs/dbraw/zinc/19/33/58/563193358.db2.gz PRXNSZLPVPGFKR-AREMUKBSSA-N 0 0 439.515 3.989 3 0 IHAFRN COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(O)O)c2)cc1 ZINC000096269834 563196696 /nfs/dbraw/zinc/19/66/96/563196696.db2.gz ZZZFSHABFILBGC-UHFFFAOYSA-N 0 0 443.446 3.602 1 0 IHAFRN CCOC(=O)[C@@H]1CS[C@]2(c3cc(C)ccc3N(C)C2=O)N1C(=O)c1ccc(Cl)cc1 ZINC000096908991 563197650 /nfs/dbraw/zinc/19/76/50/563197650.db2.gz XWJZGWHAOUQLDZ-AVRDEDQJSA-N 0 0 444.940 3.599 1 0 IHAFRN CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(C)cc32)N1C(=O)Cc1ccc(Cl)cc1 ZINC000096909008 563197681 /nfs/dbraw/zinc/19/76/81/563197681.db2.gz RYFHJTWYBUXCBK-AVRDEDQJSA-N 0 0 444.940 3.503 1 0 IHAFRN CC(=O)O[C@@H]1C[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]12O ZINC000096926966 563198099 /nfs/dbraw/zinc/19/80/99/563198099.db2.gz NKANCEACKQLYCR-AHBNOPRMSA-N 0 0 444.568 3.784 1 0 IHAFRN COc1cc(-c2cccc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000096930131 563198708 /nfs/dbraw/zinc/19/87/08/563198708.db2.gz FNXIRSNEIRPSGO-UHFFFAOYSA-N 0 0 427.453 3.556 1 0 IHAFRN COCCNC(=O)[C@]1(N2C[C@@H](CC(C)C)CC2=O)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000247827387 569206166 /nfs/dbraw/zinc/20/61/66/569206166.db2.gz GJOFMVSIWOKGKD-AOXNNKNRSA-N 0 0 426.601 3.598 2 0 IHAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12C[C@@H](O)[C@@H](C)CO2 ZINC000118936862 571845135 /nfs/dbraw/zinc/84/51/35/571845135.db2.gz MHNJMWLWHYJLNF-JFTOBWKPSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 ZINC000256421913 571858076 /nfs/dbraw/zinc/85/80/76/571858076.db2.gz ILVZNZHXRYGRGV-CAQLCXAHSA-N 0 0 448.644 3.880 1 0 endogenous,in-man IHAFRN C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594682 291364040 /nfs/dbraw/zinc/36/40/40/291364040.db2.gz UUMMQCDWIHURSO-CRMSJBGHSA-N 0 0 434.492 3.975 1 0 biogenic,in-vitro IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095913722 291373218 /nfs/dbraw/zinc/37/32/18/291373218.db2.gz PBLXVDNSLUFVHF-GCTKCPTCSA-N 0 0 446.628 3.944 1 0 biogenic,in-vitro IHAFRN CN1c2cc(C(=O)NCc3ccccc3Br)ccc2N2CCCC[C@H]2C1=O ZINC000008609703 132287773 /nfs/dbraw/zinc/28/77/73/132287773.db2.gz LUSVDBXEXXYYLD-SFHVURJKSA-N 0 0 428.330 3.714 1 0 IHAFRN C[C@H]1CN(c2ccccc2)CCN1Cc1nc2cc(Cl)ccc2c(N2CCOCC2)n1 ZINC000020775956 524670968 /nfs/dbraw/zinc/67/09/68/524670968.db2.gz YUZCEWYVTTXBQU-SFHVURJKSA-N 0 0 437.975 3.831 1 0 IHAFRN O=C(NC[C@@H]1CCCO1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000020597760 526517446 /nfs/dbraw/zinc/51/74/46/526517446.db2.gz DOXGGICRUNSZBM-IBGZPJMESA-N 0 0 437.565 3.839 1 0 IHAFRN CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1C ZINC000000916563 562919617 /nfs/dbraw/zinc/91/96/17/562919617.db2.gz WFPAZSRFEVLNSB-UHFFFAOYSA-N 0 0 440.525 3.610 3 0 IHAFRN Cc1c2cc(S(=O)(=O)N3CCCCC3)ccc2oc1C(=O)NCc1ccc(F)cc1 ZINC000003048051 562932227 /nfs/dbraw/zinc/93/22/27/562932227.db2.gz DMFFDUSGJRVLIY-UHFFFAOYSA-N 0 0 430.501 3.985 1 0 IHAFRN COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1 ZINC000003780381 562937795 /nfs/dbraw/zinc/93/77/95/562937795.db2.gz ZZVYLCABWVCVEG-LJQANCHMSA-N 0 0 439.512 3.506 1 0 IHAFRN COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccccc3)nc21 ZINC000004238322 562942845 /nfs/dbraw/zinc/94/28/45/562942845.db2.gz LWRZQIJWZOEXKI-UHFFFAOYSA-N 0 0 427.464 3.784 1 0 IHAFRN COc1cccc(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)c1 ZINC000004733220 562943465 /nfs/dbraw/zinc/94/34/65/562943465.db2.gz UWHFKZIYVWZHTH-XZOQPEGZSA-N 0 0 447.491 3.657 3 0 IHAFRN COc1cc2c(cc1OC)[C@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733310 562943536 /nfs/dbraw/zinc/94/35/36/562943536.db2.gz ACJUMISZHGMFOV-ZEQRLZLVSA-N 0 0 445.519 3.668 3 0 IHAFRN Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)no1 ZINC000004861433 562943633 /nfs/dbraw/zinc/94/36/33/562943633.db2.gz POBXOYYHICNQJV-UHFFFAOYSA-N 0 0 426.517 3.574 3 0 IHAFRN COc1ccc(NC(=O)CN2c3ccccc3C(c3ccccc3)=N[C@@H](C)C2=O)cc1OC ZINC000008595232 562953418 /nfs/dbraw/zinc/95/34/18/562953418.db2.gz GRKAGJIOEFVBEU-KRWDZBQOSA-N 0 0 443.503 3.915 1 0 IHAFRN CCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC ZINC000009268629 562968669 /nfs/dbraw/zinc/96/86/69/562968669.db2.gz CMKFLIXLGRNXIH-UHFFFAOYSA-N 0 0 432.498 3.544 3 0 IHAFRN O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc32)CC1 ZINC000012356437 562981523 /nfs/dbraw/zinc/98/15/23/562981523.db2.gz DAWLQXVXJZJFFV-UHFFFAOYSA-N 0 0 448.548 3.702 1 0 IHAFRN COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1 ZINC000012466211 562982229 /nfs/dbraw/zinc/98/22/29/562982229.db2.gz XGLRYDZDLHEFMP-ZEQRLZLVSA-N 0 0 432.520 3.694 3 0 IHAFRN COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCCc4ccccc4)[C@H]3C2=O)cc1OC ZINC000012479376 562982377 /nfs/dbraw/zinc/98/23/77/562982377.db2.gz ULLFQSKPHBSPKL-RQTOMXEWSA-N 0 0 448.563 3.604 3 0 IHAFRN COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1 ZINC000012479577 562982459 /nfs/dbraw/zinc/98/24/59/562982459.db2.gz CWHNEDTYOHLOQI-QFBILLFUSA-N 0 0 428.529 3.719 3 0 IHAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCOc1ccccc1)ccc2[O-] ZINC000013524312 562991557 /nfs/dbraw/zinc/99/15/57/562991557.db2.gz WUMKALQDEANXAK-UHFFFAOYSA-N 0 0 448.610 3.646 1 0 IHAFRN CC(C)CCn1cc2c(n1)nc(NC(=O)Cc1ccccc1)n1nc(-c3ccco3)nc21 ZINC000013527365 562991777 /nfs/dbraw/zinc/99/17/77/562991777.db2.gz MXFWGZWWOLYNTJ-UHFFFAOYSA-N 0 0 429.484 3.961 1 0 IHAFRN CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000013560148 562994191 /nfs/dbraw/zinc/99/41/91/562994191.db2.gz CRMNYGHOWIXDED-UHFFFAOYSA-N 0 0 426.344 3.573 1 0 IHAFRN CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 ZINC000013561161 562994411 /nfs/dbraw/zinc/99/44/11/562994411.db2.gz UIVKNRTZXOCUIF-BWACCXLESA-N 0 0 448.412 3.546 1 0 IHAFRN NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1 ZINC000013580961 562994582 /nfs/dbraw/zinc/99/45/82/562994582.db2.gz YXYLHUPSWCCNBG-OAQYLSRUSA-N 0 0 432.524 3.572 1 0 IHAFRN O=C(CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000013595137 562996666 /nfs/dbraw/zinc/99/66/66/562996666.db2.gz YHFAXGOFIYZONS-HXUWFJFHSA-N 0 0 445.567 3.544 3 0 IHAFRN O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1 ZINC000013601713 562996816 /nfs/dbraw/zinc/99/68/16/562996816.db2.gz BREILUJQHRSCPS-QFIPXVFZSA-N 0 0 430.414 3.992 1 0 IHAFRN CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 ZINC000013660504 562999564 /nfs/dbraw/zinc/99/95/64/562999564.db2.gz LMSGXFAJZHWQDZ-QHCPKHFHSA-N 0 0 439.899 3.645 3 0 IHAFRN COc1ccccc1N1CCN(CCN(C(=O)c2cccc(C)c2)c2ccccn2)CC1 ZINC000013740003 563002986 /nfs/dbraw/zinc/00/29/86/563002986.db2.gz CYVFTVSRPWQSFB-UHFFFAOYSA-N 0 0 430.552 3.868 1 0 IHAFRN O=C1N(CC2CC2)[C@H](Cc2cccs2)[C@H](O)[C@@H](O)[C@@H](Cc2cccs2)N1CC1CC1 ZINC000013756090 563004365 /nfs/dbraw/zinc/00/43/65/563004365.db2.gz GWFKFFPLSALKEY-CZYKHXBRSA-N 0 0 446.638 3.611 1 0 IHAFRN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1)C(F)(F)F ZINC000013760178 563004906 /nfs/dbraw/zinc/00/49/06/563004906.db2.gz IIOFCWUAKJJSHM-OAHLLOKOSA-N 0 0 441.349 3.790 1 0 IHAFRN COC(=O)c1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 ZINC000013761466 563005199 /nfs/dbraw/zinc/00/51/99/563005199.db2.gz JDCWQSVRRACVNZ-SANMLTNESA-N 0 0 444.439 3.600 1 0 IHAFRN CNC(=O)[C@@H](C)N(C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000013982915 563014295 /nfs/dbraw/zinc/01/42/95/563014295.db2.gz QWNVYGCSKJLQIT-GFCCVEGCSA-N 0 0 431.899 3.741 1 0 IHAFRN COC[C@H]1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)C1 ZINC000015074521 563017597 /nfs/dbraw/zinc/01/75/97/563017597.db2.gz GAYIHJJBXFHGHP-KRWDZBQOSA-N 0 0 438.959 3.655 3 0 IHAFRN O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1 ZINC000015943590 563020006 /nfs/dbraw/zinc/02/00/06/563020006.db2.gz SMCQOVFWAACNAW-SSEXGKCCSA-N 0 0 443.956 3.739 3 0 IHAFRN O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1 ZINC000015943587 563020055 /nfs/dbraw/zinc/02/00/55/563020055.db2.gz 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/nfs/dbraw/zinc/19/68/34/563196834.db2.gz CAGIDUWBNIPEGV-UHFFFAOYSA-N 0 0 435.557 3.705 1 0 IHAFRN C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CCC(CO)(CO)O2 ZINC000118937028 571846748 /nfs/dbraw/zinc/84/67/48/571846748.db2.gz ALWIMEGFKSOEQI-WNUXVMKFSA-N 0 0 446.628 3.801 1 0 endogenous,in-man IHAFRN CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1C[C@@H]2C[C@H]1CO2)c1ccccc1 ZINC000062154029 581095809 /nfs/dbraw/zinc/09/58/09/581095809.db2.gz KHPQKCOBXXAGOC-STWLZBDKSA-N 0 0 439.506 3.921 1 0 IHAFRN C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC/C=C(\C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@@H]21 ZINC000095914888 291364046 /nfs/dbraw/zinc/36/40/46/291364046.db2.gz KXCUYZCPRWSGBR-QKTAXETOSA-N 0 0 446.540 3.962 1 0 biogenic,in-vitro IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000095912611 291373219 /nfs/dbraw/zinc/37/32/19/291373219.db2.gz VSDHOXTXGGJBPB-CIKVEIHBSA-N 0 0 444.612 3.864 1 0 biogenic,in-vitro IHAFRN COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@@]14C)O3)COC2=O ZINC000014858268 571726434 /nfs/dbraw/zinc/72/64/34/571726434.db2.gz XTSSAALSNSPVIH-HNELABEUSA-N 0 0 428.525 3.904 1 0 endogenous,in-man IHAFRN C/C=C/C[C@](C(=O)OCC)(N(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000001656832 562924035 /nfs/dbraw/zinc/92/40/35/562924035.db2.gz YNNMBEPZXIYYOB-DJGBTNNQSA-N 0 0 425.547 3.861 1 0 IHAFRN Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2ccc(F)cc2F)cc1 ZINC000001662995 562924431 /nfs/dbraw/zinc/92/44/31/562924431.db2.gz HKRGRJHREZWSQC-SFHVURJKSA-N 0 0 433.476 3.908 1 0 IHAFRN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC[C@@H]3CC)c21 ZINC000002458914 562928015 /nfs/dbraw/zinc/92/80/15/562928015.db2.gz QJBVDDBQURRJBQ-HNNXBMFYSA-N 0 0 429.380 3.701 3 0 IHAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cc(Cl)c(Cl)cc12 ZINC000003591455 562936698 /nfs/dbraw/zinc/93/66/98/562936698.db2.gz GYWHJPVBMDREOD-UHFFFAOYSA-N 0 0 430.291 3.642 1 0 IHAFRN O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2 ZINC000003956255 562939986 /nfs/dbraw/zinc/93/99/86/562939986.db2.gz RWFUWIBTJNFBRL-UHFFFAOYSA-N 0 0 431.533 3.925 1 0 IHAFRN COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccc(OC)cc3)nc21 ZINC000004238480 562942846 /nfs/dbraw/zinc/94/28/46/562942846.db2.gz DSXFDWWNKXCVIV-UHFFFAOYSA-N 0 0 440.406 3.579 1 0 IHAFRN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCC[C@H](C)C3)cc2c1 ZINC000008582685 562949638 /nfs/dbraw/zinc/94/96/38/562949638.db2.gz LZHNMKDOHFOONY-AOMKIAJQSA-N 0 0 448.527 3.788 3 0 IHAFRN COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1 ZINC000008582486 562949670 /nfs/dbraw/zinc/94/96/70/562949670.db2.gz BYYUZGUAGYIVFW-HSZRJFAPSA-N 0 0 444.539 3.949 3 0 IHAFRN C[C@H](C(=O)NCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000008593492 562952755 /nfs/dbraw/zinc/95/27/55/562952755.db2.gz XOJMZNUMJZREFQ-MRXNPFEDSA-N 0 0 445.972 3.957 1 0 IHAFRN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CCCC(=O)NCc1ccccc1C)nc2C ZINC000008593567 562952764 /nfs/dbraw/zinc/95/27/64/562952764.db2.gz NATOOAUMRMIRSK-UHFFFAOYSA-N 0 0 443.551 3.912 3 0 IHAFRN CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1 ZINC000008597259 562953949 /nfs/dbraw/zinc/95/39/49/562953949.db2.gz SLIPUICUAAFNMK-UHFFFAOYSA-N 0 0 441.557 3.981 1 0 IHAFRN CCc1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2cccc(OC)c2)cc1 ZINC000008600277 562954991 /nfs/dbraw/zinc/95/49/91/562954991.db2.gz QHNYCZSKEXFHHI-UHFFFAOYSA-N 0 0 436.537 3.529 1 0 IHAFRN O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3C[C@H](O)c3cccnc32)CC1 ZINC000011524307 562978801 /nfs/dbraw/zinc/97/88/01/562978801.db2.gz UUDNIVUGEOMYKK-QFIPXVFZSA-N 0 0 447.922 3.696 1 0 IHAFRN Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cnccn4)c(C)o3)c2)c(C)o1 ZINC000011981211 562980119 /nfs/dbraw/zinc/98/01/19/562980119.db2.gz AQOZZKKRQJMIOR-UHFFFAOYSA-N 0 0 431.452 3.832 1 0 IHAFRN Cc1nc(C)n(CC(=O)NC[C@@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1 ZINC000012021348 562980308 /nfs/dbraw/zinc/98/03/08/562980308.db2.gz GQKGEJVIHCGXLL-IBGZPJMESA-N 0 0 446.429 3.580 1 0 IHAFRN CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)C3)n1 ZINC000012026899 562980417 /nfs/dbraw/zinc/98/04/17/562980417.db2.gz LQXVNATYIFAHHQ-MAUKXSAKSA-N 0 0 449.507 3.795 1 0 IHAFRN Cc1ccc(C)c(S(=O)(=O)NCc2nc3ccc(Cl)cc3c(N3CCCC3)n2)c1 ZINC000012125338 562980750 /nfs/dbraw/zinc/98/07/50/562980750.db2.gz YNJSELRMLVPSOD-UHFFFAOYSA-N 0 0 430.961 3.979 1 0 IHAFRN COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 ZINC000012360849 562981803 /nfs/dbraw/zinc/98/18/03/562981803.db2.gz SDAVSHBEXSOEJO-RCZVLFRGSA-N 0 0 429.520 3.804 1 0 IHAFRN COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000012479288 562982365 /nfs/dbraw/zinc/98/23/65/562982365.db2.gz WBKBPYMSDJXTAQ-INIZCTEOSA-N 0 0 429.416 3.523 3 0 IHAFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(NN)c1 ZINC000013444883 562986854 /nfs/dbraw/zinc/98/68/54/562986854.db2.gz IQZSVOPRBMRTTA-KGENOOAVSA-N 0 0 440.500 3.626 1 0 IHAFRN O=C(CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1 ZINC000013595133 562996555 /nfs/dbraw/zinc/99/65/55/562996555.db2.gz YHFAXGOFIYZONS-FQEVSTJZSA-N 0 0 445.567 3.544 3 0 IHAFRN C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000013649034 562998838 /nfs/dbraw/zinc/99/88/38/562998838.db2.gz WQNKVKCCAXKKEN-VVMYJBMMSA-N 0 0 438.474 3.603 1 0 IHAFRN COc1cc(O)c([C@H](CC(=O)N2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661304 562999668 /nfs/dbraw/zinc/99/96/68/562999668.db2.gz ZDKAQYGEGARZCD-QGZVFWFLSA-N 0 0 445.512 3.580 3 0 IHAFRN O[C@H]1[C@H](n2cc(-c3ccccc3)c3c2ncnc3Nc2ccc(F)cc2)OC2(CC2)[C@H]1O ZINC000013674235 563000263 /nfs/dbraw/zinc/00/02/63/563000263.db2.gz WQDAZQXJSPZNIA-ZRCGQRJVSA-N 0 0 432.455 3.764 1 0 IHAFRN COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1 ZINC000013681593 563000917 /nfs/dbraw/zinc/00/09/17/563000917.db2.gz VBYMLLYILIUSCD-UHFFFAOYSA-N 0 0 448.441 3.748 1 0 IHAFRN COc1cc2c(c(C(C)C)c1)C(=O)N(COc1cc(=O)sc3ccccc13)S2(=O)=O ZINC000013744339 563003669 /nfs/dbraw/zinc/00/36/69/563003669.db2.gz AFSLAEMRLQDHMP-UHFFFAOYSA-N 0 0 445.518 3.575 1 0 IHAFRN COc1ccc([C@@H](CC(=O)NCc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC ZINC000013757412 563004545 /nfs/dbraw/zinc/00/45/45/563004545.db2.gz JWEDWYXWMXOFMA-OAQYLSRUSA-N 0 0 444.487 3.748 1 0 IHAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1 ZINC000013761476 563005167 /nfs/dbraw/zinc/00/51/67/563005167.db2.gz PICHQRVDTXJGHA-VWLOTQADSA-N 0 0 432.428 3.528 1 0 IHAFRN CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC ZINC000013794931 563007223 /nfs/dbraw/zinc/00/72/23/563007223.db2.gz NPQCPPKOPUBFSR-UHFFFAOYSA-N 0 0 449.353 3.925 1 0 IHAFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000013826224 563010477 /nfs/dbraw/zinc/01/04/77/563010477.db2.gz BIRGRRGPNNYMME-SFHVURJKSA-N 0 0 427.497 3.650 1 0 IHAFRN Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl ZINC000014944241 563015225 /nfs/dbraw/zinc/01/52/25/563015225.db2.gz QWSXYDHQEJLBGK-UHFFFAOYSA-N 0 0 433.343 3.715 1 0 IHAFRN CS(=O)(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1 ZINC000014944991 563015229 /nfs/dbraw/zinc/01/52/29/563015229.db2.gz VICXPDHKANRRSW-UHFFFAOYSA-N 0 0 446.576 3.746 1 0 IHAFRN CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccn2)no1 ZINC000015936393 563018833 /nfs/dbraw/zinc/01/88/33/563018833.db2.gz FTGRZNWDFLUOKD-QFIPXVFZSA-N 0 0 447.520 3.882 3 0 IHAFRN Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 ZINC000015952246 563020294 /nfs/dbraw/zinc/02/02/94/563020294.db2.gz GYRQGRCMLVJASH-IBGZPJMESA-N 0 0 448.523 3.653 3 0 IHAFRN CC1(C)C(=O)c2ccccc2O[C@H]1N1CCN([C@@H]2Oc3ccccc3C(=O)C2(C)C)CC1 ZINC000019365455 563022616 /nfs/dbraw/zinc/02/26/16/563022616.db2.gz VGPSSCZRBLRGAG-DNQXCXABSA-N 0 0 434.536 3.859 1 0 IHAFRN Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1 ZINC000019372957 563022750 /nfs/dbraw/zinc/02/27/50/563022750.db2.gz MISTWAYDZLXUKR-JOCHJYFZSA-N 0 0 434.544 3.834 3 0 IHAFRN COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1 ZINC000020143241 563023824 /nfs/dbraw/zinc/02/38/24/563023824.db2.gz QQZGHBPMYRFSPB-UHFFFAOYSA-N 0 0 436.556 3.786 3 0 IHAFRN C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCC(C)CC2)cc1 ZINC000020414767 563024746 /nfs/dbraw/zinc/02/47/46/563024746.db2.gz WYMPABLYCVRFJV-SFHVURJKSA-N 0 0 443.547 3.722 3 0 IHAFRN CC1(C)[C@H](O)c2ccccc2O[C@@H]1N1CCN([C@H]2Oc3ccccc3[C@@H](O)C2(C)C)CC1 ZINC000022038708 563025424 /nfs/dbraw/zinc/02/54/24/563025424.db2.gz ZSJUBUVTEVETSJ-LWSSLDFYSA-N 0 0 438.568 3.561 1 0 IHAFRN C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000022941444 563026991 /nfs/dbraw/zinc/02/69/91/563026991.db2.gz WSHBIOWJEQBSLU-QGZVFWFLSA-N 0 0 433.474 3.681 1 0 IHAFRN Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)Nc1nccs1)C2 ZINC000025206271 563027437 /nfs/dbraw/zinc/02/74/37/563027437.db2.gz IUUFXUBBKXIUHU-IEBWSBKVSA-N 0 0 443.613 3.851 1 0 IHAFRN O=C([C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1 ZINC000026489611 563032466 /nfs/dbraw/zinc/03/24/66/563032466.db2.gz PMPWIEOOBVPIPM-SFHVURJKSA-N 0 0 431.533 3.714 1 0 IHAFRN CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000026644579 563034465 /nfs/dbraw/zinc/03/44/65/563034465.db2.gz BFEBOKBHJRQBAH-QGZVFWFLSA-N 0 0 445.324 3.508 1 0 IHAFRN O=C(Nc1cccc(C(=O)c2ccccc2)c1)[C@@H]1CC(=O)N2[C@H]1CS[C@H]2c1cccnc1 ZINC000026654311 563034814 /nfs/dbraw/zinc/03/48/14/563034814.db2.gz LQQDSMJCYIHUKL-CZSZKKDXSA-N 0 0 443.528 3.914 1 0 IHAFRN COc1cccc([C@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2cccc(OC)c2)c1 ZINC000026669795 563035310 /nfs/dbraw/zinc/03/53/10/563035310.db2.gz CIAMRVGNZFGZKD-FGZHOGPDSA-N 0 0 444.578 3.552 1 0 IHAFRN COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N3CC2 ZINC000027205825 563040805 /nfs/dbraw/zinc/04/08/05/563040805.db2.gz DPTUFTUPBGLEMN-QHCPKHFHSA-N 0 0 445.906 3.845 1 0 IHAFRN CC(C)n1cnc2c1nc(N1CCC[C@H]1CO)nc2Nc1ccc(Br)cc1 ZINC000027408033 563041845 /nfs/dbraw/zinc/04/18/45/563041845.db2.gz YPERIVBOBZLCDS-HNNXBMFYSA-N 0 0 431.338 3.874 1 0 IHAFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)O2 ZINC000027426233 563042188 /nfs/dbraw/zinc/04/21/88/563042188.db2.gz CAEMWTIZSYCXJB-NTKDMRAZSA-N 0 0 440.565 3.979 1 0 IHAFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 ZINC000027556760 563043811 /nfs/dbraw/zinc/04/38/11/563043811.db2.gz NELOUQYBAFEMQO-FQEVSTJZSA-N 0 0 437.883 3.776 1 0 IHAFRN Cc1c2c(ccc1Cl)[nH]c(=O)n2C1CCN(C[C@@H]2COc3ccc(F)cc3O2)CC1 ZINC000027882704 563047885 /nfs/dbraw/zinc/04/78/85/563047885.db2.gz RJUBPQGPOJMMPK-MRXNPFEDSA-N 0 0 431.895 3.907 1 0 IHAFRN O=C1NCc2c1cc1c(Br)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 ZINC000028118450 563051041 /nfs/dbraw/zinc/05/10/41/563051041.db2.gz QDFRESFLMAPHQG-UHFFFAOYSA-N 0 0 426.222 3.970 1 0 IHAFRN NC(=O)CN1c2ccccc2C(c2ccccc2F)=N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000028237769 563052025 /nfs/dbraw/zinc/05/20/25/563052025.db2.gz OREYHRFTKKKARD-JOCHJYFZSA-N 0 0 440.478 3.588 1 0 IHAFRN CCOc1ccc(-c2nn3nc(SC)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000028389283 563054237 /nfs/dbraw/zinc/05/42/37/563054237.db2.gz WQGOWYVBXVBECY-UHFFFAOYSA-N 0 0 440.550 3.831 1 0 IHAFRN Cc1ncc([C@H](CC(=O)[O-])Cc2nc(CCCc3ccc4c([nH+]3)NCCC4)no2)s1 ZINC000028568671 563058545 /nfs/dbraw/zinc/05/85/45/563058545.db2.gz ZEEBGVAVQWCFLT-HNNXBMFYSA-N 0 0 427.530 3.564 1 0 IHAFRN O=C([O-])C[C@H](Cc1nc(CCCc2ccc3c([nH+]2)NCCC3)no1)c1ccc2c(c1)OCC2 ZINC000028568851 563058645 /nfs/dbraw/zinc/05/86/45/563058645.db2.gz UEIWSFUOMHYAMK-IBGZPJMESA-N 0 0 448.523 3.734 1 0 IHAFRN Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000028656318 563061403 /nfs/dbraw/zinc/06/14/03/563061403.db2.gz KCLBSJRHQNKFOR-UHFFFAOYSA-N 0 0 427.464 3.887 1 0 IHAFRN O=C1NC(=O)C(=Cc2ccc(OC[C@@H]3COc4cc(Br)ccc4O3)cc2)S1 ZINC000028714333 563063322 /nfs/dbraw/zinc/06/33/22/563063322.db2.gz BAQRTFHZKSTUQR-IGYCIJMVSA-N 0 0 448.294 3.992 1 0 IHAFRN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2C)cc1 ZINC000028890845 563068296 /nfs/dbraw/zinc/06/82/96/563068296.db2.gz BEYXVJNYFYLBFA-UHFFFAOYSA-N 0 0 443.956 3.864 1 0 IHAFRN NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(Cl)c1 ZINC000029043876 563072429 /nfs/dbraw/zinc/07/24/29/563072429.db2.gz AJCWJSRIYRHSAX-UHFFFAOYSA-N 0 0 432.885 3.797 1 0 IHAFRN CCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029324166 563077906 /nfs/dbraw/zinc/07/79/06/563077906.db2.gz IXGRBJFUCJIPJN-UHFFFAOYSA-N 0 0 430.512 3.624 1 0 IHAFRN CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC[C@H]3O)c2)CC1 ZINC000029567213 563082651 /nfs/dbraw/zinc/08/26/51/563082651.db2.gz DTUCCDRFZFVGSC-RUZDIDTESA-N 0 0 437.584 3.741 1 0 IHAFRN CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(O)c(C)c1c32 ZINC000034655622 563086809 /nfs/dbraw/zinc/08/68/09/563086809.db2.gz DBGVVIGAVAIWRU-GYGPFBJXSA-N 0 0 432.557 3.589 3 0 IHAFRN O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1 ZINC000034804271 563087880 /nfs/dbraw/zinc/08/78/80/563087880.db2.gz 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563185508 /nfs/dbraw/zinc/18/55/08/563185508.db2.gz KQSUVLGOQZJXDF-DEOSSOPVSA-N 0 0 449.530 3.949 1 0 IHAFRN CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000095579819 563187030 /nfs/dbraw/zinc/18/70/30/563187030.db2.gz WRSQLCTWJSBKIA-FQEVSTJZSA-N 0 0 447.000 3.702 1 0 IHAFRN COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(NC(C)=O)ccc3s2)n1 ZINC000095581154 563187502 /nfs/dbraw/zinc/18/75/02/563187502.db2.gz HLYRVDIDJNHOPK-UHFFFAOYSA-N 0 0 436.497 3.736 1 0 IHAFRN NC(=O)c1cnc2c(c1)OCCc1cc(-c3n[nH]nc3-c3ccc(F)cc3F)sc1-2 ZINC000095584944 563188727 /nfs/dbraw/zinc/18/87/27/563188727.db2.gz DCRLRAYKNYJGRE-UHFFFAOYSA-N 0 0 425.420 3.574 1 0 IHAFRN O=C1C(=O)N(Cc2cnnn2CCCNc2ccnc3cc(Cl)ccc32)c2ccccc21 ZINC000095592522 563190545 /nfs/dbraw/zinc/19/05/45/563190545.db2.gz RCEKRISJCBYOFI-UHFFFAOYSA-N 0 0 446.898 3.711 1 0 IHAFRN COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C ZINC000095595742 563191361 /nfs/dbraw/zinc/19/13/61/563191361.db2.gz YGXXZFLKCGZDIF-UHFFFAOYSA-N 0 0 439.516 3.710 1 0 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NC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 ZINC000096170140 563195504 /nfs/dbraw/zinc/19/55/04/563195504.db2.gz HJONTTWSHYOYCU-UHFFFAOYSA-N 0 0 431.879 3.673 1 0 IHAFRN C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl ZINC000096258138 563196507 /nfs/dbraw/zinc/19/65/07/563196507.db2.gz ZBUYZNKUGGOHTR-SECBINFHSA-N 0 0 425.247 3.947 1 0 IHAFRN CCOc1cc2c(cc1-c1cnn(CC(C)C)c1)[nH]nc2-c1cccc(S(N)(=O)=O)c1 ZINC000096270042 563196687 /nfs/dbraw/zinc/19/66/87/563196687.db2.gz DCQJOTPFAGUJNC-UHFFFAOYSA-N 0 0 439.541 3.796 1 0 IHAFRN CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2 ZINC000096283397 563197182 /nfs/dbraw/zinc/19/71/82/563197182.db2.gz NBERUINIYGXIFE-UHFFFAOYSA-N 0 0 439.947 3.734 1 0 IHAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12C[C@@H](O)[C@@H](C)CO2 ZINC000118936863 571845101 /nfs/dbraw/zinc/84/51/01/571845101.db2.gz MHNJMWLWHYJLNF-VBESLKFKSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@](C)(O)CO2 ZINC000118937049 571846601 /nfs/dbraw/zinc/84/66/01/571846601.db2.gz ILVZNZHXRYGRGV-UHSIJWKHSA-N 0 0 448.644 3.880 1 0 endogenous,in-man IHAFRN CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1Oc2cc4c(c(O)c2C(=O)[C@]31O)C=CC(C)(C)O4 ZINC000033832151 291365771 /nfs/dbraw/zinc/36/57/71/291365771.db2.gz HMLFQVDHVQECID-RCZVLFRGSA-N 0 0 434.444 3.942 1 0 biogenic,in-vitro IHAFRN Cc1c(F)ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@H](C)[NH2+][C@@H](C)C4)cc32)c1F ZINC000026746512 132225760 /nfs/dbraw/zinc/22/57/60/132225760.db2.gz NALBDVQYPKFURP-RYUDHWBXSA-N 0 0 445.441 3.601 1 0 IHAFRN COc1c2c(c(C)c3c1C[C@H]1[C@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@@]14C)O3)COC2=O ZINC000014858270 571726639 /nfs/dbraw/zinc/72/66/39/571726639.db2.gz XTSSAALSNSPVIH-JCHKBAEGSA-N 0 0 428.525 3.904 1 0 endogenous,in-man IHAFRN CCOC(=O)c1nc2cc(F)c(F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1 ZINC000001860291 562924998 /nfs/dbraw/zinc/92/49/98/562924998.db2.gz NJVPTCILVNLDPI-UHFFFAOYSA-N 0 0 433.411 3.723 1 0 IHAFRN O=C(OC[C@H](O)CO)c1nn(Cc2cc(Cl)c(Cl)cc2Cl)c2ccccc12 ZINC000003629067 562936994 /nfs/dbraw/zinc/93/69/94/562936994.db2.gz KIARKVMWQRUXRQ-LLVKDONJSA-N 0 0 429.687 3.555 1 0 IHAFRN CC(C)(C)[NH2+]CCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000003788151 562937913 /nfs/dbraw/zinc/93/79/13/562937913.db2.gz OXODAKHTGLLQML-NRFANRHFSA-N 0 0 428.529 3.766 1 0 IHAFRN COc1cc(Cc2sc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC ZINC000003814870 562938542 /nfs/dbraw/zinc/93/85/42/562938542.db2.gz NGCOHOCGOVVOJU-UHFFFAOYSA-N 0 0 439.335 3.543 1 0 IHAFRN CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)s1 ZINC000004092809 562941668 /nfs/dbraw/zinc/94/16/68/562941668.db2.gz SHQKJEBIYIVBOO-UHFFFAOYSA-N 0 0 426.527 3.980 3 0 IHAFRN COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3OC)cc2c1 ZINC000008582641 562949696 /nfs/dbraw/zinc/94/96/96/562949696.db2.gz GVJKUALUBUTVOO-LJQANCHMSA-N 0 0 437.496 3.758 3 0 IHAFRN Cc1cccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)C[C@@H]2C)c1 ZINC000008587694 562950403 /nfs/dbraw/zinc/95/04/03/562950403.db2.gz DWKAXKXWSAPRST-KRWDZBQOSA-N 0 0 446.576 3.965 1 0 IHAFRN COc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1 ZINC000008605607 562956822 /nfs/dbraw/zinc/95/68/22/562956822.db2.gz NGAHNPTUHFZZEV-UHFFFAOYSA-N 0 0 448.571 3.527 1 0 IHAFRN Cc1c2cnn(CC(=O)NCc3ccccc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1 ZINC000008611293 562958481 /nfs/dbraw/zinc/95/84/81/562958481.db2.gz DUFSNFQDHPCDQY-UHFFFAOYSA-N 0 0 434.927 3.833 1 0 IHAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCc4ccccc4)n[nH]c2-3)C(=O)O1 ZINC000011524634 562978878 /nfs/dbraw/zinc/97/88/78/562978878.db2.gz GHXJSSPNDZETKD-FQEVSTJZSA-N 0 0 445.523 3.639 1 0 IHAFRN COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818305 562979364 /nfs/dbraw/zinc/97/93/64/562979364.db2.gz IFIJGTLXABTUGQ-CQSZACIVSA-N 0 0 430.505 3.802 3 0 IHAFRN COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 ZINC000011818306 562979451 /nfs/dbraw/zinc/97/94/51/562979451.db2.gz IFIJGTLXABTUGQ-AWEZNQCLSA-N 0 0 430.505 3.802 3 0 IHAFRN CSc1cccc(NC(=O)N2CCC[C@H](CNS(=O)(=O)Cc3ccccc3)C2)c1 ZINC000012074308 562980725 /nfs/dbraw/zinc/98/07/25/562980725.db2.gz NAFYMMWUKKYCGJ-GOSISDBHSA-N 0 0 433.599 3.772 3 0 IHAFRN COc1ncc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C3CCOCC3)oc21 ZINC000013437927 562986054 /nfs/dbraw/zinc/98/60/54/562986054.db2.gz KDRNXUFBYVXQSL-UHFFFAOYSA-N 0 0 438.267 3.923 1 0 IHAFRN COC(=O)COc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc21 ZINC000013438219 562986077 /nfs/dbraw/zinc/98/60/77/562986077.db2.gz WLUWAWBQLYRGDX-IBGZPJMESA-N 0 0 440.452 3.513 1 0 IHAFRN COc1cnc(C[S@@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c(C)c1OC ZINC000013452051 562987450 /nfs/dbraw/zinc/98/74/50/562987450.db2.gz XARXMWDEYLBKMF-PMERELPUSA-N 0 0 447.410 3.828 1 0 IHAFRN COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1 ZINC000013478447 562989153 /nfs/dbraw/zinc/98/91/53/562989153.db2.gz CDUTZJLWRIZFJL-IBGZPJMESA-N 0 0 435.517 3.898 1 0 IHAFRN CC[C@H](CO)Nc1nc2c(nc(Br)n2C(C)C)c(NCc2ccccc2)n1 ZINC000013538271 562992586 /nfs/dbraw/zinc/99/25/86/562992586.db2.gz FEMOUEQPQKONSR-CQSZACIVSA-N 0 0 433.354 3.965 1 0 IHAFRN O=C(Nc1ccc(I)cc1)N1CCN(c2ncccc2Cl)CC1 ZINC000013553820 562992957 /nfs/dbraw/zinc/99/29/57/562992957.db2.gz OQKQGBVFOXQEHM-UHFFFAOYSA-N 0 0 442.688 3.694 1 0 IHAFRN Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn21 ZINC000013554849 562993079 /nfs/dbraw/zinc/99/30/79/562993079.db2.gz ALPXBFYOHXHXPE-UHFFFAOYSA-N 0 0 437.463 3.944 1 0 IHAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1 ZINC000013601715 562996830 /nfs/dbraw/zinc/99/68/30/562996830.db2.gz BREILUJQHRSCPS-JOCHJYFZSA-N 0 0 430.414 3.992 1 0 IHAFRN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1)C(F)(F)F ZINC000013760179 563004875 /nfs/dbraw/zinc/00/48/75/563004875.db2.gz IIOFCWUAKJJSHM-HNNXBMFYSA-N 0 0 441.349 3.790 1 0 IHAFRN CC[C@H](Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)OC ZINC000013794812 563007181 /nfs/dbraw/zinc/00/71/81/563007181.db2.gz KVNHPGBQTSFJCB-AWEZNQCLSA-N 0 0 447.337 3.768 1 0 IHAFRN COc1cc(Br)c([O-])c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000013820632 563009938 /nfs/dbraw/zinc/00/99/38/563009938.db2.gz HUAOWHVSGILVDD-UHFFFAOYSA-N 0 0 449.345 3.566 1 0 IHAFRN CCn1ncc2c1ncc(C(=O)NCCCCCO)c2NCc1ccc(OC)c(Cl)c1 ZINC000013862372 563013006 /nfs/dbraw/zinc/01/30/06/563013006.db2.gz WVLFZFWWAKSJLM-UHFFFAOYSA-N 0 0 445.951 3.618 1 0 IHAFRN O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O ZINC000013864104 563013473 /nfs/dbraw/zinc/01/34/73/563013473.db2.gz QRUCJPHVVJRIMC-UHFFFAOYSA-N 0 0 425.532 3.840 1 0 IHAFRN CNC(=O)c1cc2c(cncc2Oc2ccc(C=CC(=O)NCCc3c[nH]cn3)cc2)s1 ZINC000013864435 563013598 /nfs/dbraw/zinc/01/35/98/563013598.db2.gz BVCLTERVHSQEQJ-QPJJXVBHSA-N 0 0 447.520 3.543 1 0 IHAFRN C[C@@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O ZINC000013982698 563014182 /nfs/dbraw/zinc/01/41/82/563014182.db2.gz XJQPUMGIUIXVMH-JUTIIYIPSA-N 0 0 428.356 3.589 1 0 IHAFRN O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCC[NH+]2CCCC2)ccc2c1CCCC2 ZINC000014964431 563016291 /nfs/dbraw/zinc/01/62/91/563016291.db2.gz DWHBDJNJFOKNCK-UHFFFAOYSA-N 0 0 443.569 3.572 1 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C ZINC000015935641 563018724 /nfs/dbraw/zinc/01/87/24/563018724.db2.gz ICGVJRLCACXWST-WEGMGINNSA-N 0 0 440.883 3.810 3 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C ZINC000015936663 563018970 /nfs/dbraw/zinc/01/89/70/563018970.db2.gz ICGVJRLCACXWST-LDQAXMLRSA-N 0 0 440.883 3.810 3 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C ZINC000015936657 563018996 /nfs/dbraw/zinc/01/89/96/563018996.db2.gz ICGVJRLCACXWST-YCMMZOLNSA-N 0 0 440.883 3.810 3 0 IHAFRN C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCC(C)CC2)cc1 ZINC000020414769 563024758 /nfs/dbraw/zinc/02/47/58/563024758.db2.gz WYMPABLYCVRFJV-GOSISDBHSA-N 0 0 443.547 3.722 3 0 IHAFRN CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2COc3ccccc3O2)nc1 ZINC000025480013 563027525 /nfs/dbraw/zinc/02/75/25/563027525.db2.gz BAEWUJRANKALKZ-GOSISDBHSA-N 0 0 425.510 3.549 3 0 IHAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000026644585 563034469 /nfs/dbraw/zinc/03/44/69/563034469.db2.gz BFEBOKBHJRQBAH-KRWDZBQOSA-N 0 0 445.324 3.508 1 0 IHAFRN CC1(C)COC(=O)/C=C/C=C/CCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O ZINC000026960104 563038227 /nfs/dbraw/zinc/03/82/27/563038227.db2.gz CEQYRHXUFZDITL-PXVNQPRQSA-N 0 0 433.545 3.516 1 0 IHAFRN COc1cc([C@H]2CC(=O)c3c(=O)c4cc(Cl)ccc4n(O)c3C2)cc(OC)c1OC ZINC000027091548 563039282 /nfs/dbraw/zinc/03/92/82/563039282.db2.gz IOMFLGBQEBUJLR-LLVKDONJSA-N 0 0 429.856 3.831 1 0 IHAFRN CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000027298844 563041118 /nfs/dbraw/zinc/04/11/18/563041118.db2.gz FRSLCFUAVZLPDI-ZRGSAKOUSA-N 0 0 434.573 3.556 1 0 IHAFRN COc1c(OC(C)=O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000027653008 563045219 /nfs/dbraw/zinc/04/52/19/563045219.db2.gz OQNXQFMAEZAEKM-KRWDZBQOSA-N 0 0 443.521 3.502 1 0 IHAFRN C[NH2+][C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)C1 ZINC000027996442 563049148 /nfs/dbraw/zinc/04/91/48/563049148.db2.gz LNTNNMBWJUVBRJ-GHMZBOCLSA-N 0 0 441.425 3.627 1 0 IHAFRN CCOC(=O)C(=O)c1cc2cc(Cl)ccc2n1S(=O)(=O)c1cc(Cl)ccc1N ZINC000028117285 563051017 /nfs/dbraw/zinc/05/10/17/563051017.db2.gz BXUGCBPBAVURSG-UHFFFAOYSA-N 0 0 441.292 3.513 1 0 IHAFRN O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl ZINC000028338064 563052787 /nfs/dbraw/zinc/05/27/87/563052787.db2.gz YPQCBLMXONCPEU-BOLDSZDNSA-N 0 0 429.760 3.894 1 0 IHAFRN CC(C)(C)NC(=O)CN(CCNc1ccnc2cc(Cl)ccc21)C(=O)c1ccncc1 ZINC000028367548 563053691 /nfs/dbraw/zinc/05/36/91/563053691.db2.gz NUSOLOURWLQGOX-UHFFFAOYSA-N 0 0 439.947 3.752 1 0 IHAFRN Cc1ccc(NC(=O)NCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028398218 563054705 /nfs/dbraw/zinc/05/47/05/563054705.db2.gz PQRAOQJKNRHWOI-UHFFFAOYSA-N 0 0 428.500 3.999 1 0 IHAFRN CN1C(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N(C)C(=O)[C@@H]1Cc1ccccc1 ZINC000028467882 563055390 /nfs/dbraw/zinc/05/53/90/563055390.db2.gz SSMVJXLQZNUTGZ-DQEYMECFSA-N 0 0 428.532 3.718 1 0 IHAFRN COc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCO)[nH]c2c(OC)c1OC ZINC000028521016 563055950 /nfs/dbraw/zinc/05/59/50/563055950.db2.gz ZGHASTJVQVRPHZ-UHFFFAOYSA-N 0 0 435.480 3.716 1 0 IHAFRN COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)s2)cc(OC)c1OC ZINC000028648978 563061073 /nfs/dbraw/zinc/06/10/73/563061073.db2.gz UEJYSQTUVXCYGB-UHFFFAOYSA-N 0 0 440.930 3.858 1 0 IHAFRN Cc1cccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4ccnc4)cc(C)c3[nH]2)c1 ZINC000028703535 563061683 /nfs/dbraw/zinc/06/16/83/563061683.db2.gz CECGELAIBOUHKM-NRFANRHFSA-N 0 0 440.507 3.866 1 0 IHAFRN Cc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc(-n4ccnc4)cc(C)c3[nH]2)cc1 ZINC000028703552 563061703 /nfs/dbraw/zinc/06/17/03/563061703.db2.gz RWCLQKOEQQUIAH-OAQYLSRUSA-N 0 0 440.507 3.866 1 0 IHAFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1 ZINC000028822301 563065686 /nfs/dbraw/zinc/06/56/86/563065686.db2.gz NSSNPHNDZBWWAR-UHFFFAOYSA-N 0 0 447.539 3.569 1 0 IHAFRN CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1 ZINC000028827202 563066651 /nfs/dbraw/zinc/06/66/51/563066651.db2.gz IYVNWXVITPCUMO-DEOSSOPVSA-N 0 0 427.495 3.929 1 0 IHAFRN CCCCN1Cc2c3cc(C(=O)N4CCC(C)CC4)ccc3n(S(=O)(=O)CC)c2C1 ZINC000028955372 563070173 /nfs/dbraw/zinc/07/01/73/563070173.db2.gz ISSNENYWKIQAMJ-UHFFFAOYSA-N 0 0 431.602 3.827 1 0 IHAFRN COc1cc(Nc2ncnc(Nc3c4c(ccc3Cl)OCO4)n2)cc(OC)c1OC ZINC000029042606 563072227 /nfs/dbraw/zinc/07/22/27/563072227.db2.gz TUTYVDNXOVNPHE-UHFFFAOYSA-N 0 0 431.836 3.767 1 0 IHAFRN COc1cccc2[nH]cc([C@@H]3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c21 ZINC000029061259 563073687 /nfs/dbraw/zinc/07/36/87/563073687.db2.gz TTZOLICNMMLGGH-HNNXBMFYSA-N 0 0 438.431 3.694 1 0 IHAFRN CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(C(=O)OC)cccc3c(=O)n1C2 ZINC000029126279 563074601 /nfs/dbraw/zinc/07/46/01/563074601.db2.gz BLCZLTXXXCDRJK-UHFFFAOYSA-N 0 0 428.444 3.699 1 0 IHAFRN COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc(OC)c1 ZINC000029127904 563075011 /nfs/dbraw/zinc/07/50/11/563075011.db2.gz USHUMFPTMMCHJE-UHFFFAOYSA-N 0 0 444.495 3.540 1 0 IHAFRN COc1ccc(COC[C@@H](Cn2ccnc2)OCc2ccc(C(=S)N(C)C)cc2)cc1 ZINC000029341665 563078428 /nfs/dbraw/zinc/07/84/28/563078428.db2.gz QDWYRJMUUDLMMF-HSZRJFAPSA-N 0 0 439.581 3.931 1 0 IHAFRN NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc21 ZINC000029404055 563079423 /nfs/dbraw/zinc/07/94/23/563079423.db2.gz HBVRDTRGJNGVPB-UHFFFAOYSA-N 0 0 441.516 3.781 1 0 IHAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(C(C)=S)CC1 ZINC000034987760 563088689 /nfs/dbraw/zinc/08/86/89/563088689.db2.gz CBJSSVLICOSWBK-HNNXBMFYSA-N 0 0 432.565 3.516 1 0 IHAFRN Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O ZINC000035080029 563089346 /nfs/dbraw/zinc/08/93/46/563089346.db2.gz FVXBVGUSRQAIDN-HJWRWDBZSA-N 0 0 439.515 3.805 1 0 IHAFRN COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NC4CCCCC4)[C@H]3C2=O)cc1OC ZINC000036382909 563094140 /nfs/dbraw/zinc/09/41/40/563094140.db2.gz UORMDWCCERQMGF-XQFWAAQXSA-N 0 0 426.557 3.694 1 0 IHAFRN CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc([C@H](CC)OC(C)=O)c3c1O)C[C@H](C(C)(C)O)O2 ZINC000038733478 563098228 /nfs/dbraw/zinc/09/82/28/563098228.db2.gz VBJCSMQHVABALD-KNXALSJPSA-N 0 0 446.496 3.816 1 0 IHAFRN COc1ccccc1COc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C(N)=O ZINC000040406884 563101318 /nfs/dbraw/zinc/10/13/18/563101318.db2.gz YZFNBSBVUBBHGO-UHFFFAOYSA-N 0 0 439.493 3.791 1 0 IHAFRN CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccnc4)s3)c2)CC1 ZINC000040566792 563104968 /nfs/dbraw/zinc/10/49/68/563104968.db2.gz IOZRQIXIPZEKNW-UHFFFAOYSA-N 0 0 439.566 3.737 1 0 IHAFRN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O ZINC000040862030 563108153 /nfs/dbraw/zinc/10/81/53/563108153.db2.gz KYGXFLIBLYFPAZ-APTRMMRNSA-N 0 0 440.492 3.878 1 0 IHAFRN CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Br)CC2)c1 ZINC000040894400 563110233 /nfs/dbraw/zinc/11/02/33/563110233.db2.gz WGYAFOGUORXION-UHFFFAOYSA-N 0 0 432.318 3.884 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000043021566 563117148 /nfs/dbraw/zinc/11/71/48/563117148.db2.gz SZIFJRXVCTUWCP-FYYLOGMGSA-N 0 0 428.916 3.936 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000043021570 563117150 /nfs/dbraw/zinc/11/71/50/563117150.db2.gz FDJWOIWYNAKTKU-FYYLOGMGSA-N 0 0 428.916 3.936 1 0 IHAFRN COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 ZINC000043062917 563117769 /nfs/dbraw/zinc/11/77/69/563117769.db2.gz ZTFCHNCSBHFPIV-UHFFFAOYSA-N 0 0 442.313 3.552 1 0 IHAFRN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)[C@H]1CCCCO1 ZINC000043067018 563117942 /nfs/dbraw/zinc/11/79/42/563117942.db2.gz AGDFYYUNWFVFFS-OAQYLSRUSA-N 0 0 427.932 3.810 1 0 IHAFRN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)[C@@H]1CCCCO1 ZINC000043067015 563117955 /nfs/dbraw/zinc/11/79/55/563117955.db2.gz AGDFYYUNWFVFFS-NRFANRHFSA-N 0 0 427.932 3.810 1 0 IHAFRN CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5n[nH]cc5c4s3)CC2)ccc1Cl ZINC000043178510 563119265 /nfs/dbraw/zinc/11/92/65/563119265.db2.gz FVEIPMUKOTZXBA-UHFFFAOYSA-N 0 0 440.916 3.769 1 0 IHAFRN CCCOc1cc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC ZINC000045245222 563126408 /nfs/dbraw/zinc/12/64/08/563126408.db2.gz YYSJAHZDJKNFJF-RUZDIDTESA-N 0 0 430.508 3.786 1 0 IHAFRN CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(C)[nH]c(=O)c12 ZINC000045255106 563127246 /nfs/dbraw/zinc/12/72/46/563127246.db2.gz HFEATLOEYDNRQW-UHFFFAOYSA-N 0 0 427.493 3.658 1 0 IHAFRN COC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1 ZINC000045298820 563128957 /nfs/dbraw/zinc/12/89/57/563128957.db2.gz KSWPRZZLHWNBRN-HXUWFJFHSA-N 0 0 437.477 3.816 1 0 IHAFRN CC(C)(C)[C@H](C(=O)Nc1ncc(N2CCS(=O)(=O)CC2)s1)c1ccc(Cl)cc1 ZINC000045349968 563132151 /nfs/dbraw/zinc/13/21/51/563132151.db2.gz JIGYQRKEQHMNGA-INIZCTEOSA-N 0 0 442.006 3.800 1 0 IHAFRN CCOC(=O)Cc1cc(Br)c(OC(=O)c2ccncc2)c(Br)c1 ZINC000064527235 563154483 /nfs/dbraw/zinc/15/44/83/563154483.db2.gz SEXPESKAHYSNBH-UHFFFAOYSA-N 0 0 443.091 3.931 1 0 IHAFRN O=C1[C@@H]2CCCN2C(=O)[C@H](c2ccc(Oc3ccccc3)cc2)N1CCc1ccccn1 ZINC000045386384 563133845 /nfs/dbraw/zinc/13/38/45/563133845.db2.gz ICYAOWMFAOYIBH-ZEQRLZLVSA-N 0 0 427.504 3.991 1 0 IHAFRN O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21 ZINC000049034051 563136029 /nfs/dbraw/zinc/13/60/29/563136029.db2.gz FPMUSEUHKXRVCM-MRXNPFEDSA-N 0 0 436.834 3.623 1 0 IHAFRN C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049808374 563140359 /nfs/dbraw/zinc/14/03/59/563140359.db2.gz TVAROYXAOROOPW-PGPDLQSMSA-N 0 0 439.662 3.927 1 0 IHAFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(C(F)(F)F)cc2c(C)c1C3 ZINC000053298364 563142029 /nfs/dbraw/zinc/14/20/29/563142029.db2.gz CXWGNARFFPKOIW-JOCHJYFZSA-N 0 0 444.409 3.797 1 0 IHAFRN O=C(OCCCc1ccccc1)c1cc(-n2cc(-c3cc(O)ccc3O)nn2)ccc1O ZINC000053312945 563142127 /nfs/dbraw/zinc/14/21/27/563142127.db2.gz LDHGKRSMUVZGFQ-UHFFFAOYSA-N 0 0 431.448 3.841 1 0 IHAFRN COc1ccc(-c2cnnn2Cc2cc(OC)c(OC)c(OC)c2)cc1Br ZINC000058575284 563144766 /nfs/dbraw/zinc/14/47/66/563144766.db2.gz JOTKYSXLTQODQL-UHFFFAOYSA-N 0 0 434.290 3.790 1 0 IHAFRN COc1ccc(CCNC(=O)Nc2ccc3c(c2)c(=O)n(C)n3CC=C(C)C)cc1OC ZINC000061896401 563147349 /nfs/dbraw/zinc/14/73/49/563147349.db2.gz BDLWEABTQCNAOH-UHFFFAOYSA-N 0 0 438.528 3.688 3 0 IHAFRN COc1ccccc1C[C@@]1(C)c2cc(S(=O)(=O)NC3CCCCC3)ccc2NC1=O ZINC000061907193 563148738 /nfs/dbraw/zinc/14/87/38/563148738.db2.gz ZCDIBZMFUYDSCG-QHCPKHFHSA-N 0 0 428.554 3.759 3 0 IHAFRN CCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N(C)C)=C1C ZINC000061923417 563149575 /nfs/dbraw/zinc/14/95/75/563149575.db2.gz JICHARXBDOSQRI-NRFANRHFSA-N 0 0 427.589 3.526 3 0 IHAFRN COc1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1OC ZINC000061926523 563149961 /nfs/dbraw/zinc/14/99/61/563149961.db2.gz MDEIGLFXALDEQD-VWLOTQADSA-N 0 0 448.475 3.505 3 0 IHAFRN CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 ZINC000061929367 563150398 /nfs/dbraw/zinc/15/03/98/563150398.db2.gz MAOYEOSNVGELBI-FQEVSTJZSA-N 0 0 446.507 3.583 3 0 IHAFRN COc1ccc([C@H]2CC(c3ccccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958755 563151908 /nfs/dbraw/zinc/15/19/08/563151908.db2.gz PAEXQXHDNDYFAQ-JOCHJYFZSA-N 0 0 425.485 3.837 3 0 IHAFRN COc1ccc([C@@H]2CC(c3cccc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061958757 563151937 /nfs/dbraw/zinc/15/19/37/563151937.db2.gz QHXNVBSVVGBJQX-QFIPXVFZSA-N 0 0 425.485 3.837 3 0 IHAFRN CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)C[C@H]1c1ccc(O)cc1 ZINC000064528374 563154895 /nfs/dbraw/zinc/15/48/95/563154895.db2.gz HLMDFDICHJSNAA-SFHVURJKSA-N 0 0 427.254 3.959 1 0 IHAFRN O=C(NC(=S)Nc1ccccc1)c1cccc(C(=O)NC(=S)Nc2ccccc2)c1 ZINC000066077169 563157681 /nfs/dbraw/zinc/15/76/81/563157681.db2.gz WEDKGXJSANDLHC-UHFFFAOYSA-N 0 0 434.546 3.940 1 0 IHAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccoc4)nc4ccccc43)CC2)cc1 ZINC000066078706 563157875 /nfs/dbraw/zinc/15/78/75/563157875.db2.gz NNXMDIRTOZECEH-UHFFFAOYSA-N 0 0 434.521 3.709 1 0 IHAFRN CC(C)(C)OC(=O)N1CCN(c2nc3nc(N)nc(-c4ccc(F)cc4)c3s2)CC1 ZINC000066112008 563158914 /nfs/dbraw/zinc/15/89/14/563158914.db2.gz UPYCRCXPDJONKN-UHFFFAOYSA-N 0 0 430.509 3.532 1 0 IHAFRN CCNC(=O)c1cc(C(=O)NCC)n(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1 ZINC000066260029 563160685 /nfs/dbraw/zinc/16/06/85/563160685.db2.gz HILKCEUXVKEJQW-UHFFFAOYSA-N 0 0 446.429 3.937 1 0 IHAFRN N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12 ZINC000068203572 563161228 /nfs/dbraw/zinc/16/12/28/563161228.db2.gz GMSMNFLOLDTIQR-DEOSSOPVSA-N 0 0 432.455 3.871 1 0 IHAFRN O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1 ZINC000072119942 563163824 /nfs/dbraw/zinc/16/38/24/563163824.db2.gz CEYJTISFKDEKIP-OALUTQOASA-N 0 0 439.320 3.681 1 0 IHAFRN O=C(Cc1cccc(Br)c1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1 ZINC000072122859 563164015 /nfs/dbraw/zinc/16/40/15/563164015.db2.gz UWZYDARHBQSZBP-UHFFFAOYSA-N 0 0 432.299 3.920 1 0 IHAFRN CC[C@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000072135677 563164071 /nfs/dbraw/zinc/16/40/71/563164071.db2.gz PYYXBHCJGTUGIW-MWVMWFJTSA-N 0 0 445.644 3.864 1 0 IHAFRN COC(=O)/C=C/c1oc2c(ccc(OC)c2O)c1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000072181096 563167026 /nfs/dbraw/zinc/16/70/26/563167026.db2.gz JCGSYRJDXGAGNI-CMDGGOBGSA-N 0 0 442.420 3.590 1 0 IHAFRN COC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(OC)cc(OC)n2)CCCC1 ZINC000073158372 563169228 /nfs/dbraw/zinc/16/92/28/563169228.db2.gz JVFJARZNYVJFJI-UHFFFAOYSA-N 0 0 425.485 3.583 1 0 IHAFRN CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 ZINC000082152281 563173344 /nfs/dbraw/zinc/17/33/44/563173344.db2.gz PGSWAJPRAOTATG-UHFFFAOYSA-N 0 0 425.507 3.917 1 0 IHAFRN COc1ccc(-c2nc3ncc(Br)c(NCCCNC(=O)C(C)C)c3[nH]2)cc1 ZINC000084618020 563174448 /nfs/dbraw/zinc/17/44/48/563174448.db2.gz VLQLXNFFVREKBK-UHFFFAOYSA-N 0 0 446.349 3.970 1 0 IHAFRN O=C1NCc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c54)cc3Cl)c21 ZINC000084669887 563175121 /nfs/dbraw/zinc/17/51/21/563175121.db2.gz ADKLWTJYNHIZGI-UHFFFAOYSA-N 0 0 435.871 3.856 1 0 IHAFRN CCOc1ccc2cc(-c3nn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1 ZINC000084672418 563175597 /nfs/dbraw/zinc/17/55/97/563175597.db2.gz DKGNZEXBBYTRMV-UHFFFAOYSA-N 0 0 430.512 3.811 1 0 IHAFRN CN(c1ccc([C@](O)(c2nccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084687169 563175675 /nfs/dbraw/zinc/17/56/75/563175675.db2.gz UCZDQYJULUTAJR-KRWDZBQOSA-N 0 0 428.457 3.766 1 0 IHAFRN O=C(c1ccccc1)c1cccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 ZINC000084689796 563176210 /nfs/dbraw/zinc/17/62/10/563176210.db2.gz JLODMAOSNGLUJK-DEOSSOPVSA-N 0 0 434.511 3.619 1 0 IHAFRN Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12 ZINC000084729319 563178408 /nfs/dbraw/zinc/17/84/08/563178408.db2.gz MGNAPJSCPJHUFP-UHFFFAOYSA-N 0 0 435.875 3.539 1 0 IHAFRN c1ccc2c(c1)nccc2[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCCCC1 ZINC000095568066 563183831 /nfs/dbraw/zinc/18/38/31/563183831.db2.gz KLKUYHNLLCMLHF-QHCPKHFHSA-N 0 0 428.496 3.557 3 0 IHAFRN COc1cccc(OC)c1-c1cnnc(NCc2nc3ccc(NC(C)=O)cc3s2)n1 ZINC000095580867 563187364 /nfs/dbraw/zinc/18/73/64/563187364.db2.gz AVXSHMKJWSJWTE-UHFFFAOYSA-N 0 0 436.497 3.736 1 0 IHAFRN CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1 ZINC000095582630 563187949 /nfs/dbraw/zinc/18/79/49/563187949.db2.gz ORUVZGDQYITBLR-UHFFFAOYSA-N 0 0 438.578 3.678 1 0 IHAFRN Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1CCNc1ccnc2cc(Cl)ccc21 ZINC000095591794 563190353 /nfs/dbraw/zinc/19/03/53/563190353.db2.gz LRBYGQPFNDKOIZ-UHFFFAOYSA-N 0 0 446.898 3.630 1 0 IHAFRN CCc1ccccc1CN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21 ZINC000095593078 563190634 /nfs/dbraw/zinc/19/06/34/563190634.db2.gz MHBKRUHJDFYEHD-UHFFFAOYSA-N 0 0 435.568 3.535 1 0 IHAFRN O=C(CNC(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc32)CC1 ZINC000095597042 563191788 /nfs/dbraw/zinc/19/17/88/563191788.db2.gz NNGSTJDMNXYUJD-UHFFFAOYSA-N 0 0 430.480 3.799 1 0 IHAFRN C[C@@H]1CN(c2ccc(O)c([N-]S(=O)(=O)c3ccc(-c4ccco4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000095598603 563192123 /nfs/dbraw/zinc/19/21/23/563192123.db2.gz XYJWSPFUZBDETK-IYBDPMFKSA-N 0 0 427.526 3.640 1 0 IHAFRN CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095600493 563192606 /nfs/dbraw/zinc/19/26/06/563192606.db2.gz IIJFAZQOOOBKCZ-HXUWFJFHSA-N 0 0 440.548 3.862 3 0 IHAFRN COc1ccc(-n2c3ccccc3n(CCN3CCN(c4ccccc4)CC3)c2=O)cc1 ZINC000095615568 563194272 /nfs/dbraw/zinc/19/42/72/563194272.db2.gz CMQRRXFYEQIMCT-UHFFFAOYSA-N 0 0 428.536 3.623 1 0 IHAFRN CCCN(C[C@H]1CCOC1)c1c(OC)nn2c(-c3cnc(N(C)C)cc3OC)csc12 ZINC000096172536 563195688 /nfs/dbraw/zinc/19/56/88/563195688.db2.gz XFPNPAVYRCCWOP-OAHLLOKOSA-N 0 0 445.589 3.794 1 0 IHAFRN Cn1c2ccc(S(=O)(=O)c3ccc4[nH]ccc4c3)cc2c2c1C[C@@H]1CC[C@H]2N1CCO ZINC000096175300 563196150 /nfs/dbraw/zinc/19/61/50/563196150.db2.gz AGWMWURSZACDEW-KSFYIVLOSA-N 0 0 435.549 3.546 1 0 IHAFRN Cc1cc(C2CCN(C(=O)c3ccc(C)cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000096933790 563199115 /nfs/dbraw/zinc/19/91/15/563199115.db2.gz UYUBIXJOKKKKHE-UHFFFAOYSA-N 0 0 437.565 3.912 1 0 IHAFRN O=c1cc(Cn2c3ccccc3n3c2nc(C(F)(F)F)cc3=O)c2cc(F)ccc2o1 ZINC000096934507 563199310 /nfs/dbraw/zinc/19/93/10/563199310.db2.gz WTQZWNPITQULJT-UHFFFAOYSA-N 0 0 429.329 3.962 1 0 IHAFRN COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@@H]3c2ccccc2)cc1 ZINC000035849597 291371424 /nfs/dbraw/zinc/37/14/24/291371424.db2.gz RRVZOJQBRVGMMK-FIOYLPRWSA-N 0 0 434.488 3.736 1 0 biogenic,in-vitro IHAFRN CCCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 ZINC000003670474 132267434 /nfs/dbraw/zinc/26/74/34/132267434.db2.gz XUGGQRBCZCYUHT-FQEVSTJZSA-N 0 0 432.318 3.789 1 0 IHAFRN COc1ccc([C@@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC ZINC000001643202 562923594 /nfs/dbraw/zinc/92/35/94/562923594.db2.gz WNZZXGIUKOASEY-FQEVSTJZSA-N 0 0 426.421 3.520 1 0 IHAFRN CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N12 ZINC000001656504 562924068 /nfs/dbraw/zinc/92/40/68/562924068.db2.gz BCZFDPQIRPGIJS-UFYCRDLUSA-N 0 0 439.556 3.629 1 0 IHAFRN CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N12 ZINC000001656505 562924074 /nfs/dbraw/zinc/92/40/74/562924074.db2.gz BCZFDPQIRPGIJS-ZCNNSNEGSA-N 0 0 439.556 3.629 1 0 IHAFRN Cc1nn(-c2ccc(Cl)cc2)c(N)c1[C@](O)(CSc1nccn1C)C(F)(F)F ZINC000002622166 562928581 /nfs/dbraw/zinc/92/85/81/562928581.db2.gz ZSLBQROBCCMFNI-MRXNPFEDSA-N 0 0 431.871 3.692 3 0 IHAFRN COc1ccccc1NC(=O)Nc1cc(OC)c(NC(=O)CN2CCCCC2)cc1OC ZINC000006550693 562947265 /nfs/dbraw/zinc/94/72/65/562947265.db2.gz YOIHETUCSMASLR-UHFFFAOYSA-N 0 0 442.516 3.781 3 0 IHAFRN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCC[C@H](C)C3)cc2c1 ZINC000008582686 562949675 /nfs/dbraw/zinc/94/96/75/562949675.db2.gz LZHNMKDOHFOONY-KSFYIVLOSA-N 0 0 448.527 3.788 3 0 IHAFRN Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 ZINC000008586325 562950165 /nfs/dbraw/zinc/95/01/65/562950165.db2.gz QTQLOLPAYJQSQY-NRFANRHFSA-N 0 0 436.560 3.922 3 0 IHAFRN COc1ccc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1 ZINC000008587877 562950517 /nfs/dbraw/zinc/95/05/17/562950517.db2.gz LOBZDIILSCCFBR-UHFFFAOYSA-N 0 0 426.476 3.971 1 0 IHAFRN COc1ccc(NC(=O)Cn2c3c4ccccc4oc3c(=O)n(C(C)C)c2=O)cc1Cl ZINC000008589044 562950998 /nfs/dbraw/zinc/95/09/98/562950998.db2.gz NIMGGUVBJDKDLB-UHFFFAOYSA-N 0 0 441.871 3.791 1 0 IHAFRN COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1 ZINC000008598027 562954196 /nfs/dbraw/zinc/95/41/96/562954196.db2.gz OGNSQKOBMFMDCC-UHFFFAOYSA-N 0 0 447.491 3.834 3 0 IHAFRN COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4C)o3)CC2)c(OC)c1 ZINC000008599805 562954913 /nfs/dbraw/zinc/95/49/13/562954913.db2.gz KGEUALUJRULTHS-UHFFFAOYSA-N 0 0 443.525 3.631 1 0 IHAFRN COc1ccccc1CNC(=O)[C@@H](C)n1c2c(c(C)nn2C)c(-c2ccccc2)cc1=O ZINC000008605214 562956687 /nfs/dbraw/zinc/95/66/87/562956687.db2.gz SPPPHGDCNTXTNU-QGZVFWFLSA-N 0 0 430.508 3.596 1 0 IHAFRN CO[C@@H](c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1)c1ccccc1 ZINC000011815755 562979459 /nfs/dbraw/zinc/97/94/59/562979459.db2.gz NPUJEVDXNHQOFK-HSZRJFAPSA-N 0 0 431.496 3.582 3 0 IHAFRN CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccnc(Cl)c2)C3)cc1 ZINC000012048865 562980617 /nfs/dbraw/zinc/98/06/17/562980617.db2.gz BOLOGXGOIZRKCY-QGZVFWFLSA-N 0 0 442.924 3.539 1 0 IHAFRN COc1ccnc(CN(C)C(=O)[C@@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 ZINC000012317426 562981137 /nfs/dbraw/zinc/98/11/37/562981137.db2.gz DAQBCEGPBFJYHX-MRXNPFEDSA-N 0 0 435.446 3.506 3 0 IHAFRN COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@H]3c3nccs3)o2)c1 ZINC000012429636 562982146 /nfs/dbraw/zinc/98/21/46/562982146.db2.gz UVKLOUUGQZMCAC-KRWDZBQOSA-N 0 0 442.541 3.821 3 0 IHAFRN CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000013085068 562984309 /nfs/dbraw/zinc/98/43/09/562984309.db2.gz CQGNSPLDOOOTPJ-RUZDIDTESA-N 0 0 449.595 3.587 3 0 IHAFRN Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2COCCO2)c1 ZINC000013150737 562985403 /nfs/dbraw/zinc/98/54/03/562985403.db2.gz USJIETSKBBSFLM-JOCHJYFZSA-N 0 0 435.524 3.903 3 0 IHAFRN Cn1cc(C2=C(c3cn(CCCCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451565 562987383 /nfs/dbraw/zinc/98/73/83/562987383.db2.gz BSBODCATJMRXPP-UHFFFAOYSA-N 0 0 427.504 3.863 1 0 IHAFRN COc1cc(C(c2cc(OC)c(OC)c(OC)c2)[C@@H]2COC(=O)[C@H]2C)cc(OC)c1OC ZINC000013462854 562987712 /nfs/dbraw/zinc/98/77/12/562987712.db2.gz ZJYVHQGPYKVXQL-XJKSGUPXSA-N 0 0 446.496 3.679 1 0 IHAFRN COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1OC ZINC000013470551 562987775 /nfs/dbraw/zinc/98/77/75/562987775.db2.gz LRCPICYCXBJPAH-PKNBQFBNSA-N 0 0 426.538 3.559 1 0 IHAFRN Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(C(=O)N(C)C)ccc2[O-])c1F ZINC000013474040 562988575 /nfs/dbraw/zinc/98/85/75/562988575.db2.gz FFLUOHORAZSTDQ-UHFFFAOYSA-N 0 0 442.422 3.944 1 0 IHAFRN Cn1c(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)cc2ccccc21 ZINC000013601736 562996912 /nfs/dbraw/zinc/99/69/12/562996912.db2.gz LLTGDDJBCQWKCP-QHCPKHFHSA-N 0 0 426.451 3.863 1 0 IHAFRN CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO ZINC000013635022 562998177 /nfs/dbraw/zinc/99/81/77/562998177.db2.gz GNPMYTPVPKSOTF-KHCICDEESA-N 0 0 425.481 3.803 3 0 IHAFRN COc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1 ZINC000013732868 563002012 /nfs/dbraw/zinc/00/20/12/563002012.db2.gz XBKMGYLXZQJCAF-HSZRJFAPSA-N 0 0 444.491 3.665 1 0 IHAFRN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000013757429 563004541 /nfs/dbraw/zinc/00/45/41/563004541.db2.gz JYFJNGGUSZMKLR-OAHLLOKOSA-N 0 0 438.263 3.911 1 0 IHAFRN CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013780576 563006484 /nfs/dbraw/zinc/00/64/84/563006484.db2.gz JWDXFZMJSOKLBM-UHFFFAOYSA-N 0 0 442.928 3.852 1 0 IHAFRN CC(C)NC(=O)Nc1cccc(CN2CCCC[C@@H](NC(=O)Nc3ccccc3)C2=O)c1 ZINC000013798949 563007559 /nfs/dbraw/zinc/00/75/59/563007559.db2.gz ZPGNYUQVCLDPJA-OAQYLSRUSA-N 0 0 437.544 3.919 1 0 IHAFRN CCOC(=O)[C@]1(C)C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1C(=O)OC ZINC000013814438 563009179 /nfs/dbraw/zinc/00/91/79/563009179.db2.gz VFGWFAKECXPBKU-DEOSSOPVSA-N 0 0 439.464 3.578 3 0 IHAFRN COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@H]5CCOC5)c4)nn32)c1 ZINC000013831804 563011243 /nfs/dbraw/zinc/01/12/43/563011243.db2.gz HQUIEUONYYTHEW-KRWDZBQOSA-N 0 0 448.479 3.652 1 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C ZINC000015935730 563018743 /nfs/dbraw/zinc/01/87/43/563018743.db2.gz RJPZXNCZLFGYTO-YCMMZOLNSA-N 0 0 440.883 3.810 3 0 IHAFRN CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C ZINC000015936676 563018990 /nfs/dbraw/zinc/01/89/90/563018990.db2.gz RJPZXNCZLFGYTO-LDQAXMLRSA-N 0 0 440.883 3.810 3 0 IHAFRN Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2ccccc2F)OCC3(C)C)c(=O)n(C)c1=O ZINC000021176228 563025208 /nfs/dbraw/zinc/02/52/08/563025208.db2.gz FTIYTQDSSDROKM-JOCHJYFZSA-N 0 0 433.483 3.700 1 0 IHAFRN COc1cc(C)ccc1CN1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 ZINC000022927144 563026031 /nfs/dbraw/zinc/02/60/31/563026031.db2.gz PPLIBGVHLPPEBD-HSZRJFAPSA-N 0 0 433.596 3.804 1 0 IHAFRN O=C1OCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293133 563030984 /nfs/dbraw/zinc/03/09/84/563030984.db2.gz QKJLOTFQPVMUTF-FYYLOGMGSA-N 0 0 427.495 3.611 1 0 IHAFRN O=C1NCCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378825 563031246 /nfs/dbraw/zinc/03/12/46/563031246.db2.gz WQOODOVISYLWMK-LADGPHEKSA-N 0 0 440.538 3.574 1 0 IHAFRN CCOC(=O)C1=C(COCCO)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026480225 563032228 /nfs/dbraw/zinc/03/22/28/563032228.db2.gz LBOKUSKUGOSXDZ-TXCMAPRMSA-N 0 0 444.311 3.794 1 0 IHAFRN CC(C)(C)CNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026574669 563033539 /nfs/dbraw/zinc/03/35/39/563033539.db2.gz PGKUTYZXZWIMFV-LJQANCHMSA-N 0 0 446.494 3.891 1 0 IHAFRN COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(Br)cc23)cc1 ZINC000026837448 563037396 /nfs/dbraw/zinc/03/73/96/563037396.db2.gz UZOQQBZYBOVLSO-UHFFFAOYSA-N 0 0 443.341 3.976 1 0 IHAFRN C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CO ZINC000027076961 563038987 /nfs/dbraw/zinc/03/89/87/563038987.db2.gz PMXJDMUVTFCSPF-DOACURFCSA-N 0 0 426.509 3.746 1 0 IHAFRN CC(C)n1cnc2c1nc(N1CCC[C@H]1CO)nc2NCc1cccc(C(F)(F)F)c1 ZINC000027332434 563041755 /nfs/dbraw/zinc/04/17/55/563041755.db2.gz HEZJNVQXFLZZTE-INIZCTEOSA-N 0 0 434.466 3.999 1 0 IHAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H](O)[C@]32O)C1 ZINC000027634538 563044888 /nfs/dbraw/zinc/04/48/88/563044888.db2.gz XFPUHZSRQDIMPV-KDXVLYHISA-N 0 0 444.568 3.784 1 0 IHAFRN NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028089087 563050303 /nfs/dbraw/zinc/05/03/03/563050303.db2.gz BEIQTGVHNZJBMA-UHFFFAOYSA-N 0 0 430.295 3.856 1 0 IHAFRN 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436.976 3.797 1 0 IHAFRN CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 ZINC000040584802 563105450 /nfs/dbraw/zinc/10/54/50/563105450.db2.gz OFKGGSVHXHMDDN-KRWDZBQOSA-N 0 0 430.888 3.829 1 0 IHAFRN CCOC(=O)c1c(C)n(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 ZINC000040933010 563112119 /nfs/dbraw/zinc/11/21/19/563112119.db2.gz KEEJJZJRZPQBNR-UHFFFAOYSA-N 0 0 427.453 3.849 1 0 IHAFRN COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)cc1 ZINC000043062110 563117610 /nfs/dbraw/zinc/11/76/10/563117610.db2.gz GHODSCFSXCJELN-CYBMUJFWSA-N 0 0 432.439 3.753 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000043066086 563117805 /nfs/dbraw/zinc/11/78/05/563117805.db2.gz COOZCFOSTIFBTB-FYYLOGMGSA-N 0 0 444.915 3.642 1 0 IHAFRN O=C(Nc1ccc(Cl)cc1)c1c2c(c3n1CCC3)c(=O)nc1n2C(=O)c2ccccc2-1 ZINC000045245300 563126472 /nfs/dbraw/zinc/12/64/72/563126472.db2.gz FITZIAMQDJAQRS-UHFFFAOYSA-N 0 0 430.851 3.719 1 0 IHAFRN CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc4ccccc4c3)CC2)c2ccccc21 ZINC000045284464 563127984 /nfs/dbraw/zinc/12/79/84/563127984.db2.gz ULAMMVZJUFHNRG-UHFFFAOYSA-N 0 0 436.537 3.580 1 0 IHAFRN CCOC(=O)c1cc(-c2cccc(OCc3cccc(C(=O)N4CCOCC4)c3)c2)on1 ZINC000045323464 563130699 /nfs/dbraw/zinc/13/06/99/563130699.db2.gz NTEUSYFSFLKFCF-UHFFFAOYSA-N 0 0 436.464 3.570 1 0 IHAFRN O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c32)c1)c1ccnc(N2CCSCC2)c1 ZINC000045357995 563132814 /nfs/dbraw/zinc/13/28/14/563132814.db2.gz DHOJSBVFYDAKQM-UHFFFAOYSA-N 0 0 447.520 3.849 1 0 IHAFRN O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1Cl ZINC000045358296 563132873 /nfs/dbraw/zinc/13/28/73/563132873.db2.gz OAGYFZOVBMHMGA-UHFFFAOYSA-N 0 0 427.231 3.611 1 0 IHAFRN O=C1c2ccccc2N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc43)CC2)C1=O ZINC000045386478 563133847 /nfs/dbraw/zinc/13/38/47/563133847.db2.gz QWJYHTIRTVAMHL-UHFFFAOYSA-N 0 0 440.425 3.563 1 0 IHAFRN c1ccc2c(c1)OC[C@H](c1nc3ccc(-c4ccncc4)cc3n1CCN1CCOCC1)O2 ZINC000049031715 563135856 /nfs/dbraw/zinc/13/58/56/563135856.db2.gz IGCGYPNUTYUCIS-RUZDIDTESA-N 0 0 442.519 3.943 1 0 IHAFRN O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2c[nH]nc2C(F)(F)C12CC2 ZINC000049035378 563136240 /nfs/dbraw/zinc/13/62/40/563136240.db2.gz KRXBKHKDFUKPLA-ZDUSSCGKSA-N 0 0 434.390 3.604 1 0 IHAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@]45C=CC(=O)O[C@H]4O5)C[C@H]4O[C@@]432)C1 ZINC000049877964 563140488 /nfs/dbraw/zinc/14/04/88/563140488.db2.gz FPSOKWLLCMWZPL-LMTCXYETSA-N 0 0 442.552 3.916 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000058598847 563145686 /nfs/dbraw/zinc/14/56/86/563145686.db2.gz COOZCFOSTIFBTB-JTHBVZDNSA-N 0 0 444.915 3.642 1 0 IHAFRN C[C@@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl ZINC000061895583 563147071 /nfs/dbraw/zinc/14/70/71/563147071.db2.gz LOGKYUGPWMUDNV-QFIPXVFZSA-N 0 0 449.334 3.962 3 0 IHAFRN COc1cc(CN2C(=O)[C@H](Cc3ccccc3)ON=C2c2ncccc2C)cc(OC)c1 ZINC000061902879 563147826 /nfs/dbraw/zinc/14/78/26/563147826.db2.gz 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COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccccc5F)CC4)nn3)c2c1 ZINC000064521172 563154348 /nfs/dbraw/zinc/15/43/48/563154348.db2.gz LMBANIATORLBTR-UHFFFAOYSA-N 0 0 432.503 3.594 1 0 IHAFRN Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1 ZINC000064527998 563154670 /nfs/dbraw/zinc/15/46/70/563154670.db2.gz QBWKPGNFQQJGFY-ZNMIVQPWSA-N 0 0 438.561 3.798 1 0 IHAFRN O=C([O-])c1ccc(C[NH+]2CCC(CNC(=O)c3c4ccccc4n4c3OCCC4)CC2)cc1 ZINC000066264165 563161045 /nfs/dbraw/zinc/16/10/45/563161045.db2.gz QRQLJIWKYKQABQ-UHFFFAOYSA-N 0 0 447.535 3.764 1 0 IHAFRN Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)nc1 ZINC000071282242 563161541 /nfs/dbraw/zinc/16/15/41/563161541.db2.gz VKOUHRQWSXWTAY-FQEVSTJZSA-N 0 0 443.569 3.638 1 0 IHAFRN O=C(Cc1ccc(Br)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1 ZINC000072122860 563163964 /nfs/dbraw/zinc/16/39/64/563163964.db2.gz KZPZZGREESBZHR-UHFFFAOYSA-N 0 0 432.299 3.920 1 0 IHAFRN CC(C)c1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 ZINC000072176716 563165764 /nfs/dbraw/zinc/16/57/64/563165764.db2.gz UODDXSUBEHWVAP-BAGYTPMASA-N 0 0 432.524 3.846 1 0 IHAFRN C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000072179163 563166487 /nfs/dbraw/zinc/16/64/87/563166487.db2.gz YBUSXEPXNKAWKJ-WMLDXEAASA-N 0 0 425.735 3.816 1 0 IHAFRN COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc43)cn2)c1 ZINC000073220459 563170556 /nfs/dbraw/zinc/17/05/56/563170556.db2.gz NZTCZQRXCIAJMP-UHFFFAOYSA-N 0 0 434.452 3.888 1 0 IHAFRN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(C(C)C)c3c2)c1F ZINC000073222153 563170695 /nfs/dbraw/zinc/17/06/95/563170695.db2.gz RCKWQCCQHFIHLZ-UHFFFAOYSA-N 0 0 437.472 3.764 1 0 IHAFRN COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccccc2)ccc1-n1cnc(C)c1 ZINC000082149737 563173087 /nfs/dbraw/zinc/17/30/87/563173087.db2.gz YMAZXVWZNQULOZ-WUGCZOJMSA-N 0 0 430.508 3.858 1 0 IHAFRN COc1ccc2c(c1)C1=NN(C(=O)CO)[C@@H](c3ccc(OC(F)(F)F)c(F)c3)[C@H]1CC2 ZINC000084706099 563176892 /nfs/dbraw/zinc/17/68/92/563176892.db2.gz RPGVJSZQQKMKSB-XOBRGWDASA-N 0 0 438.377 3.575 1 0 IHAFRN O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(F)cc2s1 ZINC000084706936 563176981 /nfs/dbraw/zinc/17/69/81/563176981.db2.gz OXTPUNKJJJGOSM-UHFFFAOYSA-N 0 0 440.485 3.947 1 0 IHAFRN Cn1ccnc1C(=O)N1CCC2(CC1)c1ccccc1N(c1cnc3ccccc3c1)C2=O ZINC000084727894 563178276 /nfs/dbraw/zinc/17/82/76/563178276.db2.gz NUJJFFVDLNTAGD-UHFFFAOYSA-N 0 0 437.503 3.821 1 0 IHAFRN CN1c2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)cc2CCCC1=O ZINC000084729497 563178415 /nfs/dbraw/zinc/17/84/15/563178415.db2.gz QVDPABSEHBAHOD-DOTOQJQBSA-N 0 0 442.951 3.629 1 0 IHAFRN COCCNC(=O)c1ccc2c(c1)/C(=C(\c1nc3ccccc3[nH]1)c1ccccc1)C(=O)N2 ZINC000084741612 563179177 /nfs/dbraw/zinc/17/91/77/563179177.db2.gz NAHZLQDLUYGRTF-GHVJWSGMSA-N 0 0 438.487 3.850 1 0 IHAFRN O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cn2)C1 ZINC000095565086 563183251 /nfs/dbraw/zinc/18/32/51/563183251.db2.gz FPAIHYIDWQVHOX-UHFFFAOYSA-N 0 0 425.773 3.807 1 0 IHAFRN CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 ZINC000095566989 563183654 /nfs/dbraw/zinc/18/36/54/563183654.db2.gz JCHZHOQEMGUEQY-FQEVSTJZSA-N 0 0 445.493 3.799 3 0 IHAFRN O=C(OCc1ccccc1)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1C(=O)N1CCCC1 ZINC000095572872 563184928 /nfs/dbraw/zinc/18/49/28/563184928.db2.gz ZVZDAIZKFBCFER-GMAHTHKFSA-N 0 0 445.523 3.520 1 0 IHAFRN COc1cc(C(=O)c2c(OC)cnn([C@@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 ZINC000095573573 563185160 /nfs/dbraw/zinc/18/51/60/563185160.db2.gz VQJIBURSEDNDDM-KRWDZBQOSA-N 0 0 444.491 3.595 1 0 IHAFRN CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5[nH]cnc5c4)cc3C2)cc1 ZINC000095590620 563190068 /nfs/dbraw/zinc/19/00/68/563190068.db2.gz GKLXCDUZJABWPP-UHFFFAOYSA-N 0 0 447.516 3.668 1 0 IHAFRN COc1ccccc1NC(=O)NCC(=O)N1CCC(c2noc3cc(F)ccc32)CC1 ZINC000095597198 563191799 /nfs/dbraw/zinc/19/17/99/563191799.db2.gz KANBSPGKPKDGHU-UHFFFAOYSA-N 0 0 426.448 3.503 1 0 IHAFRN CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O ZINC000095600028 563192583 /nfs/dbraw/zinc/19/25/83/563192583.db2.gz LLUUYAXGVYQXSW-NLFFAJNJSA-N 0 0 426.557 3.959 3 0 IHAFRN CC(C)(O)CSc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br ZINC000096170631 563195600 /nfs/dbraw/zinc/19/56/00/563195600.db2.gz XUECOEIJYADXBH-DEOSSOPVSA-N 0 0 431.381 3.881 1 0 IHAFRN CC(C)CCN1C(=O)C(=C2Nc3ccccc3S(=O)(=O)N2)C(=O)[C@@H]1Cc1ccccc1 ZINC000096314034 563197428 /nfs/dbraw/zinc/19/74/28/563197428.db2.gz ZWSXVQQMDSSWGP-SFHVURJKSA-N 0 0 439.537 3.511 1 0 IHAFRN COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)c2c1ncn2CCCO ZINC000096931682 563198752 /nfs/dbraw/zinc/19/87/52/563198752.db2.gz NZECNIFZHNYHLY-UHFFFAOYSA-N 0 0 439.468 3.775 1 0 IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936921 571845478 /nfs/dbraw/zinc/84/54/78/571845478.db2.gz BTSHHJQHTVNSLW-GBDRWLNKSA-N 0 0 446.628 3.944 1 0 endogenous,in-man IHAFRN CC1(C)O[C@]2(C[C@@H]3[C@@H](CC[C@]45C[C@]34C(=O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 ZINC000095910047 291365947 /nfs/dbraw/zinc/36/59/47/291365947.db2.gz ZLKNSNBMQLJCPU-AROYWQBSSA-N 0 0 440.492 3.836 1 0 biogenic,in-vitro IHAFRN O=C(CC1CCCC1)Nc1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000020900552 526358979 /nfs/dbraw/zinc/35/89/79/526358979.db2.gz WUHXFESDANNVJT-UHFFFAOYSA-N 0 0 433.512 3.704 1 0 IHAFRN COc1cc(-c2cc(=O)c3c(cc(OC)c(/C=C/C(C)(C)O)c3OC)o2)cc2c1OCO2 ZINC000014648337 560223883 /nfs/dbraw/zinc/22/38/83/560223883.db2.gz FQPIXHGYESLXFX-VOTSOKGWSA-N 0 0 440.448 3.999 1 0 biogenic,in-vitro IHAFRN O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1 ZINC000000602815 562918733 /nfs/dbraw/zinc/91/87/33/562918733.db2.gz PTFBEMUNZQVNBQ-IBGZPJMESA-N 0 0 448.036 3.621 1 0 IHAFRN Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1 ZINC000002908589 562930450 /nfs/dbraw/zinc/93/04/50/562930450.db2.gz CGDHOTCLZVCMFU-UHFFFAOYSA-N 0 0 425.535 3.816 3 0 IHAFRN CC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)ccc1S(=O)(=O)c1ccc(C)cc1 ZINC000003007817 562931606 /nfs/dbraw/zinc/93/16/06/562931606.db2.gz MVKSKKITFQCEAL-UHFFFAOYSA-N 0 0 440.496 3.855 1 0 IHAFRN CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1 ZINC000004034832 562941003 /nfs/dbraw/zinc/94/10/03/562941003.db2.gz QRPIGSVUEUSQGU-UHFFFAOYSA-N 0 0 434.496 3.901 3 0 IHAFRN CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1 ZINC000004617892 562943411 /nfs/dbraw/zinc/94/34/11/562943411.db2.gz DBXDUCOPSPKNON-UHFFFAOYSA-N 0 0 432.274 3.676 1 0 IHAFRN O=C(c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)N(c1ccccn1)c1ccccn1 ZINC000005983677 562945597 /nfs/dbraw/zinc/94/55/97/562945597.db2.gz GECDLPZQMDQHHD-UHFFFAOYSA-N 0 0 441.468 3.832 3 0 IHAFRN COC(=O)CCCCCN1C(=O)N[C@H](CC2CC2)C(C(=O)OCc2ccccc2)=C1C ZINC000007992697 562948764 /nfs/dbraw/zinc/94/87/64/562948764.db2.gz RGYWYKFZJVUVHX-HXUWFJFHSA-N 0 0 428.529 3.931 1 0 IHAFRN COc1ccc(CNC(=O)[C@H](C)n2c3c(c(C)nn3-c3ccccc3)c(C)cc2=O)cc1 ZINC000008604983 562956503 /nfs/dbraw/zinc/95/65/03/562956503.db2.gz DJZWDTXPMNHAHM-SFHVURJKSA-N 0 0 430.508 3.690 1 0 IHAFRN CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)C3)n1 ZINC000012026912 562980409 /nfs/dbraw/zinc/98/04/09/562980409.db2.gz LQXVNATYIFAHHQ-YJBOKZPZSA-N 0 0 449.507 3.795 1 0 IHAFRN COc1ccc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc1 ZINC000013441821 562986415 /nfs/dbraw/zinc/98/64/15/562986415.db2.gz ODRIFPHNSHOZGS-JOCHJYFZSA-N 0 0 431.554 3.556 1 0 IHAFRN CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1 ZINC000013444707 562986868 /nfs/dbraw/zinc/98/68/68/562986868.db2.gz GNMIPEYDMWERLO-UHFFFAOYSA-N 0 0 432.467 3.739 1 0 IHAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1ccccc1OC)n1nc(-c3ccco3)nc21 ZINC000013472355 562987937 /nfs/dbraw/zinc/98/79/37/562987937.db2.gz ZYQMTELMKXLVHN-UHFFFAOYSA-N 0 0 432.444 3.797 1 0 IHAFRN CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 ZINC000013501272 562990990 /nfs/dbraw/zinc/99/09/90/562990990.db2.gz NZZRGNLUGQXVMF-UHFFFAOYSA-N 0 0 444.535 3.712 3 0 IHAFRN CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1 ZINC000013501332 562991011 /nfs/dbraw/zinc/99/10/11/562991011.db2.gz RQLJZMDCQSAXGS-UHFFFAOYSA-N 0 0 436.556 3.845 3 0 IHAFRN CC(C)CCn1cc2c(n1)nc(NC(=O)COc1ccccc1)n1nc(-c3ccco3)nc21 ZINC000013527383 562991779 /nfs/dbraw/zinc/99/17/79/562991779.db2.gz GOYAQHRLQPUEKB-UHFFFAOYSA-N 0 0 445.483 3.798 1 0 IHAFRN NC(=[NH2+])Nc1cccc(C(=O)Nc2cccc(S[C@@H](CC(=O)[O-])c3cccnc3)c2)c1 ZINC000013589304 562996243 /nfs/dbraw/zinc/99/62/43/562996243.db2.gz MCZPQFLXNKWNJM-IBGZPJMESA-N 0 0 435.509 3.947 1 0 IHAFRN NC(=[NH2+])Nc1ccc(C(=O)Nc2ccccc2S[C@H](CC(=O)[O-])c2cccnc2)cc1 ZINC000013589279 562996284 /nfs/dbraw/zinc/99/62/84/562996284.db2.gz DLXDMNRFEJJVJB-LJQANCHMSA-N 0 0 435.509 3.947 1 0 IHAFRN Cn1c(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)cc2ccccc21 ZINC000013601709 562996819 /nfs/dbraw/zinc/99/68/19/562996819.db2.gz OIVTVLWHNZZBJN-XMMPIXPASA-N 0 0 440.478 3.887 1 0 IHAFRN CCOc1ccc(C[S@@](=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1 ZINC000013605335 562997216 /nfs/dbraw/zinc/99/72/16/562997216.db2.gz LCDCDWRGZJZPGF-PMERELPUSA-N 0 0 425.510 3.834 1 0 IHAFRN O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1 ZINC000013612793 562998041 /nfs/dbraw/zinc/99/80/41/562998041.db2.gz SIODANLDVQBCCG-UHFFFAOYSA-N 0 0 434.471 3.934 1 0 IHAFRN CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F ZINC000013645303 562998619 /nfs/dbraw/zinc/99/86/19/562998619.db2.gz DSBPVMDUESDKNK-UHFFFAOYSA-N 0 0 443.414 3.524 1 0 IHAFRN CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C ZINC000013657454 562999497 /nfs/dbraw/zinc/99/94/97/562999497.db2.gz VUNVQXMHERVYHC-HNNXBMFYSA-N 0 0 434.924 3.802 3 0 IHAFRN COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832258 563011278 /nfs/dbraw/zinc/01/12/78/563011278.db2.gz KRCMFQFAEJNPQK-UHFFFAOYSA-N 0 0 440.463 3.727 1 0 IHAFRN CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NCc1ccc(C(F)(F)F)cc1 ZINC000013834641 563012053 /nfs/dbraw/zinc/01/20/53/563012053.db2.gz HTCAEWAQOMTHDW-MRXNPFEDSA-N 0 0 434.466 3.999 1 0 IHAFRN C[C@H]([NH2+]CCc1ccc(N(CC(=O)[O-])Cc2ccccc2)cc1)[C@H](O)c1ccc(O)cc1 ZINC000013862638 563013115 /nfs/dbraw/zinc/01/31/15/563013115.db2.gz COCADCWEWYXGFA-SIBVEZHUSA-N 0 0 434.536 3.738 1 0 IHAFRN O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1 ZINC000014954857 563015795 /nfs/dbraw/zinc/01/57/95/563015795.db2.gz FNDDITSMOQUAJX-UHFFFAOYSA-N 0 0 425.558 3.915 1 0 IHAFRN C[NH+](C)C[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964972 563016364 /nfs/dbraw/zinc/01/63/64/563016364.db2.gz RQPHHSMTRPXWJL-MAUKXSAKSA-N 0 0 446.544 3.869 1 0 IHAFRN CC1(C)[C@H](O)c2ccccc2O[C@@H]1N1CCN([C@H]2Oc3ccccc3[C@H](O)C2(C)C)CC1 ZINC000022038705 563025456 /nfs/dbraw/zinc/02/54/56/563025456.db2.gz ZSJUBUVTEVETSJ-KIHHCIJBSA-N 0 0 438.568 3.561 1 0 IHAFRN O=C(CCCN1CCN(C[C@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 ZINC000022940224 563026854 /nfs/dbraw/zinc/02/68/54/563026854.db2.gz MHWRZIBDNNXDFT-GOSISDBHSA-N 0 0 426.507 3.991 1 0 IHAFRN CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2O1 ZINC000026024628 563028730 /nfs/dbraw/zinc/02/87/30/563028730.db2.gz VVGMHXPSOGMVOH-UHFFFAOYSA-N 0 0 426.469 3.848 1 0 IHAFRN Fc1ccc([C@H]2C[C@H](N3CCN(CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376461 563031075 /nfs/dbraw/zinc/03/10/75/563031075.db2.gz HLRUIZCWWSCWOZ-GGAORHGYSA-N 0 0 442.579 3.761 1 0 IHAFRN CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1 ZINC000026378530 563031262 /nfs/dbraw/zinc/03/12/62/563031262.db2.gz WBRJHLZKPTWHKZ-UHFFFAOYSA-N 0 0 428.290 3.730 1 0 IHAFRN CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3s2)cc1 ZINC000026477535 563032236 /nfs/dbraw/zinc/03/22/36/563032236.db2.gz YSNHCEKYAKPAAJ-QKNQBKEWSA-N 0 0 428.554 3.889 1 0 IHAFRN COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@H]2CO)ccc1O ZINC000026579754 563034203 /nfs/dbraw/zinc/03/42/03/563034203.db2.gz HLMKEIJIUSTBAH-GOTSBHOMSA-N 0 0 448.427 3.753 1 0 IHAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 ZINC000026664363 563035121 /nfs/dbraw/zinc/03/51/21/563035121.db2.gz WGUUXNKDQWKRFB-KRWDZBQOSA-N 0 0 429.325 3.807 1 0 IHAFRN O=C1c2ccccc2N(COCc2ccccc2)S(=O)(=O)N1COCc1ccccc1 ZINC000026836341 563037323 /nfs/dbraw/zinc/03/73/23/563037323.db2.gz SAWPXBQLDGPJLO-UHFFFAOYSA-N 0 0 438.505 3.542 1 0 IHAFRN CCN1c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(N)=NS1(=O)=O ZINC000026968257 563038344 /nfs/dbraw/zinc/03/83/44/563038344.db2.gz SIWMLXXCWWCYTN-UHFFFAOYSA-N 0 0 448.335 3.907 1 0 IHAFRN CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000027213490 563041049 /nfs/dbraw/zinc/04/10/49/563041049.db2.gz JQAOQCLURTZPSU-UROMCULISA-N 0 0 448.600 3.804 1 0 IHAFRN O=C(OCCCc1cccnc1)[C@@H]1CCCN1C(=S)NC1C2CC3CC(C2)CC1C3 ZINC000027559242 563044001 /nfs/dbraw/zinc/04/40/01/563044001.db2.gz MKZMRCHVXDSLET-BYUZGNIHSA-N 0 0 427.614 3.721 1 0 IHAFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1 ZINC000027655439 563045339 /nfs/dbraw/zinc/04/53/39/563045339.db2.gz ANLKCMVSGOASMP-MRXNPFEDSA-N 0 0 438.355 3.605 1 0 IHAFRN 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CC[C@](O)(c1cccn1CCOC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000038412551 563097656 /nfs/dbraw/zinc/09/76/56/563097656.db2.gz OOPAUHGGHCCMGD-HSZRJFAPSA-N 0 0 428.554 3.606 1 0 IHAFRN Cc1c(C(=O)c2cccc(C)n2)cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c12 ZINC000038940883 563098644 /nfs/dbraw/zinc/09/86/44/563098644.db2.gz KVFHAVXQLSFJDL-UHFFFAOYSA-N 0 0 440.507 3.916 1 0 IHAFRN O=C(COc1ccccc1)N1CCN(c2nccc(Nc3ccc4ncsc4c3)n2)CC1 ZINC000039300880 563099061 /nfs/dbraw/zinc/09/90/61/563099061.db2.gz IVMFPVCOTJWHCR-UHFFFAOYSA-N 0 0 446.536 3.558 1 0 IHAFRN O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 ZINC000040533380 563104486 /nfs/dbraw/zinc/10/44/86/563104486.db2.gz SRQAGRRGQDGCLX-GLDPYIMESA-N 0 0 447.560 3.806 1 0 IHAFRN O=C1Nc2ccccc2C(=O)[C@@H]2[C@@H](c3ccccc3)C[C@](O)(c3ccc4c(c3)OCO4)[C@@H]12 ZINC000040556777 563104582 /nfs/dbraw/zinc/10/45/82/563104582.db2.gz CGLSPAAOSXVKBN-DDKMDXNESA-N 0 0 427.456 3.858 1 0 IHAFRN CCCn1c2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c(=O)n(CCC)c1=O 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563147841 /nfs/dbraw/zinc/14/78/41/563147841.db2.gz KHTLGPBXPGYLNC-JOCHJYFZSA-N 0 0 431.492 3.739 3 0 IHAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 ZINC000061920952 563149141 /nfs/dbraw/zinc/14/91/41/563149141.db2.gz PINQSSREANUVLF-IBGZPJMESA-N 0 0 443.613 3.856 3 0 IHAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 ZINC000061921511 563149310 /nfs/dbraw/zinc/14/93/10/563149310.db2.gz APQLHXZWXYLNMF-HXUWFJFHSA-N 0 0 425.573 3.626 3 0 IHAFRN CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 ZINC000061926972 563150040 /nfs/dbraw/zinc/15/00/40/563150040.db2.gz ALOJKXYFDDWLQT-GOSISDBHSA-N 0 0 432.480 3.905 3 0 IHAFRN CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2C1 ZINC000064436943 563153033 /nfs/dbraw/zinc/15/30/33/563153033.db2.gz GMEREKBGVCTHBE-HNNXBMFYSA-N 0 0 427.492 3.565 1 0 IHAFRN CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)C1=O ZINC000064512728 563154080 /nfs/dbraw/zinc/15/40/80/563154080.db2.gz 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437.529 3.536 1 0 IHAFRN Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn21 ZINC000071341769 563162613 /nfs/dbraw/zinc/16/26/13/563162613.db2.gz YUYZFCWSIMWYED-UHFFFAOYSA-N 0 0 435.463 3.687 1 0 IHAFRN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1coc2c3ccoc3ccc2c1=O ZINC000071341792 563162680 /nfs/dbraw/zinc/16/26/80/563162680.db2.gz NJYNVLKKTOBTGF-FQEVSTJZSA-N 0 0 430.416 3.868 1 0 IHAFRN COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1 ZINC000072114178 563163622 /nfs/dbraw/zinc/16/36/22/563163622.db2.gz NAJJRJKAIAFPPX-UHFFFAOYSA-N 0 0 427.468 3.855 1 0 IHAFRN COc1ccc(C(=O)NC[C@H]2CN(c3cc(C)nc4ccc(OC)cc43)C(=O)O2)c(C)c1 ZINC000072120034 563163841 /nfs/dbraw/zinc/16/38/41/563163841.db2.gz SCHDEXVSZRFFAQ-SFHVURJKSA-N 0 0 435.480 3.624 1 0 IHAFRN CC[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000072135130 563164127 /nfs/dbraw/zinc/16/41/27/563164127.db2.gz PYYXBHCJGTUGIW-ZJDKXOKZSA-N 0 0 445.644 3.864 1 0 IHAFRN Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(N)=O)cc1 ZINC000072170863 563164950 /nfs/dbraw/zinc/16/49/50/563164950.db2.gz SDCBHCVRLBVZQX-UHFFFAOYSA-N 0 0 449.251 3.865 1 0 IHAFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 ZINC000072175961 563165489 /nfs/dbraw/zinc/16/54/89/563165489.db2.gz ZINWKMWRDNEABR-IBGZPJMESA-N 0 0 440.525 3.695 1 0 IHAFRN COc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn21 ZINC000073156343 563169134 /nfs/dbraw/zinc/16/91/34/563169134.db2.gz VFKPLCLOSWACIS-UHFFFAOYSA-N 0 0 429.480 3.621 1 0 IHAFRN COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(C)cc(C(=O)OC)n2)CCCC1 ZINC000073159067 563169329 /nfs/dbraw/zinc/16/93/29/563169329.db2.gz DMZDZZKXODBIRV-UHFFFAOYSA-N 0 0 436.512 3.694 1 0 IHAFRN COc1ccc(Oc2c(Cl)cnn(CC(=O)N3c4ccccc4C[C@@H]3C)c2=O)cc1 ZINC000073294861 563172009 /nfs/dbraw/zinc/17/20/09/563172009.db2.gz AMWDDIDHDMAFOT-AWEZNQCLSA-N 0 0 425.872 3.675 1 0 IHAFRN CN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1 ZINC000073311181 563172283 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425.510 3.652 1 0 IHAFRN COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(CC[C@@]4(O)[C@@]1(C)CCC(=O)OC4(C)C)O3)COC2=O ZINC000044075095 571764433 /nfs/dbraw/zinc/76/44/33/571764433.db2.gz GEOMINBWFXSCOW-CDUXPMJMSA-N 0 0 444.524 3.631 1 0 endogenous,in-man IHAFRN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12C[C@H](O)[C@@H](C)CO2 ZINC000256430906 571857861 /nfs/dbraw/zinc/85/78/61/571857861.db2.gz MHNJMWLWHYJLNF-UQGWAEJWSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@]2(C)CC/C=C(\C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@@H]21 ZINC000095914889 291364054 /nfs/dbraw/zinc/36/40/54/291364054.db2.gz KXCUYZCPRWSGBR-RXWNAQIESA-N 0 0 446.540 3.962 1 0 biogenic,in-vitro IHAFRN COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCc2cccc(CCO)c2)c1=O ZINC000085633002 291368785 /nfs/dbraw/zinc/36/87/85/291368785.db2.gz DXKKPOGUCCATSA-UHFFFAOYSA-N 0 0 448.471 3.905 1 0 biogenic,in-vitro IHAFRN COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2 ZINC000095913527 291369979 /nfs/dbraw/zinc/36/99/79/291369979.db2.gz ZYNLNKHTPOEPDQ-WACRDIBOSA-N 0 0 438.432 3.785 1 0 biogenic,in-vitro IHAFRN CCc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NC(C)C)cc1 ZINC000003670573 536184354 /nfs/dbraw/zinc/18/43/54/536184354.db2.gz FQRHFQDSASZZFR-FQEVSTJZSA-N 0 0 432.318 3.733 1 0 IHAFRN Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2csnn2)o1 ZINC000001378456 562921495 /nfs/dbraw/zinc/92/14/95/562921495.db2.gz JIBTUUWWXARIFG-GOSISDBHSA-N 0 0 430.555 3.944 3 0 IHAFRN CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001555162 562922998 /nfs/dbraw/zinc/92/29/98/562922998.db2.gz ZPQUNKVDDNKQMS-UHFFFAOYSA-N 0 0 429.528 3.693 1 0 IHAFRN CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N12 ZINC000001656503 562924040 /nfs/dbraw/zinc/92/40/40/562924040.db2.gz BCZFDPQIRPGIJS-AQNXPRMDSA-N 0 0 439.556 3.629 1 0 IHAFRN O=C(Nc1nnc(-c2ccccc2)o1)[C@@H](SC(=S)N1CCOCC1)c1ccccc1 ZINC000001658296 562924106 /nfs/dbraw/zinc/92/41/06/562924106.db2.gz CMVGELONSMNLBS-KRWDZBQOSA-N 0 0 440.550 3.767 1 0 IHAFRN CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1 ZINC000002929330 562930696 /nfs/dbraw/zinc/93/06/96/562930696.db2.gz PFJDENDHABSGHV-UHFFFAOYSA-N 0 0 436.580 3.989 3 0 IHAFRN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCCC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004035252 562941051 /nfs/dbraw/zinc/94/10/51/562941051.db2.gz MVMFYRVWXKOLJG-YADHBBJMSA-N 0 0 426.488 3.766 3 0 IHAFRN COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 ZINC000004238212 562942821 /nfs/dbraw/zinc/94/28/21/562942821.db2.gz YUUJFZVJTACOIK-LJQANCHMSA-N 0 0 429.480 3.785 1 0 IHAFRN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)cc1 ZINC000004375678 562943171 /nfs/dbraw/zinc/94/31/71/562943171.db2.gz DCBMPWOHVUQSQT-UHFFFAOYSA-N 0 0 430.507 3.637 3 0 aggregator IHAFRN COc1cccc(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)c1 ZINC000004733217 562943439 /nfs/dbraw/zinc/94/34/39/562943439.db2.gz UWHFKZIYVWZHTH-DHIUTWEWSA-N 0 0 447.491 3.657 3 0 IHAFRN Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000004801049 562943610 /nfs/dbraw/zinc/94/36/10/562943610.db2.gz LESNIINNAAZFGP-UHFFFAOYSA-N 0 0 425.554 3.554 3 0 aggregator IHAFRN CCN(CC)S(=O)(=O)c1ccc(C2=NO[C@@]3(C2)N(C)c2ccccc2C3(C)C)cc1 ZINC000005173415 562943944 /nfs/dbraw/zinc/94/39/44/562943944.db2.gz JCSBTDYJALPKIB-HSZRJFAPSA-N 0 0 427.570 3.965 3 0 IHAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCC1 ZINC000005596564 562944412 /nfs/dbraw/zinc/94/44/12/562944412.db2.gz AVSLGCNIHAEBML-NRFANRHFSA-N 0 0 425.529 3.719 1 0 IHAFRN CCOC(=O)N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1 ZINC000006577102 562947475 /nfs/dbraw/zinc/94/74/75/562947475.db2.gz ONMZMAQMRBSYAT-UHFFFAOYSA-N 0 0 432.933 3.870 3 0 aggregator IHAFRN C[C@@H](C(=O)NCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000008593491 562952684 /nfs/dbraw/zinc/95/26/84/562952684.db2.gz XOJMZNUMJZREFQ-INIZCTEOSA-N 0 0 445.972 3.957 1 0 IHAFRN Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2)c2ccccc21 ZINC000008609750 562957935 /nfs/dbraw/zinc/95/79/35/562957935.db2.gz TUWJBSZOHYGVFK-UHFFFAOYSA-N 0 0 441.535 3.875 1 0 IHAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000008661407 562960330 /nfs/dbraw/zinc/96/03/30/562960330.db2.gz UDCYITGIXRSUOO-ZEQRLZLVSA-N 0 0 426.472 3.933 3 0 IHAFRN O=C(Cn1c2ccccc2c(=O)n(C[C@H]2CCCO2)c1=O)c1ccc(Cl)c(Cl)c1 ZINC000008671511 562960937 /nfs/dbraw/zinc/96/09/37/562960937.db2.gz DYCCNNOYPAPNEO-CQSZACIVSA-N 0 0 433.291 3.532 3 0 IHAFRN COc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC ZINC000011663005 562978991 /nfs/dbraw/zinc/97/89/91/562978991.db2.gz XJSLGFLEWBJOQG-GOSISDBHSA-N 0 0 443.450 3.984 3 0 IHAFRN CCCCc1nc2cn[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000011687720 562979172 /nfs/dbraw/zinc/97/91/72/562979172.db2.gz FALHGDTUSYRWNR-UHFFFAOYSA-N 0 0 426.484 3.770 1 0 IHAFRN COc1ccc(Cc2noc(CN3CCC[C@H](C(=O)c4cccs4)C3)n2)cc1OC ZINC000012708235 562982973 /nfs/dbraw/zinc/98/29/73/562982973.db2.gz GGXZRUUJTPDIGC-INIZCTEOSA-N 0 0 427.526 3.834 3 0 IHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(CCc3ccccc3)=NO2)cc1 ZINC000013489879 562990125 /nfs/dbraw/zinc/99/01/25/562990125.db2.gz HPZCGLBBALBXSW-JOCHJYFZSA-N 0 0 449.532 3.717 1 0 IHAFRN CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)N(C)c1cc(Cl)ccc1Cl ZINC000013560149 562994204 /nfs/dbraw/zinc/99/42/04/562994204.db2.gz LBZWBSVJICGQRV-UHFFFAOYSA-N 0 0 440.371 3.597 1 0 IHAFRN COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc54)CC3)c(C)o2)c(OC)c1 ZINC000013594245 562996525 /nfs/dbraw/zinc/99/65/25/562996525.db2.gz ZFZWTCOXZVMVOQ-UHFFFAOYSA-N 0 0 445.523 3.933 3 0 IHAFRN CCOc1ccc(C[S@](=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1 ZINC000013605337 562997187 /nfs/dbraw/zinc/99/71/87/562997187.db2.gz LCDCDWRGZJZPGF-SSEXGKCCSA-N 0 0 425.510 3.834 1 0 IHAFRN Cc1cc2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2n1CC[NH+](C)C ZINC000013611676 562997880 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ZINC000013817443 563009586 /nfs/dbraw/zinc/00/95/86/563009586.db2.gz LNUAEDPBKADXTB-UHFFFAOYSA-N 0 0 426.561 3.687 1 0 IHAFRN CC(C)(C[C@@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O ZINC000013916625 563014019 /nfs/dbraw/zinc/01/40/19/563014019.db2.gz WUXTURZHMMFRPK-HXUWFJFHSA-N 0 0 441.377 3.802 1 0 IHAFRN O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCC[C@@H]2CCC[NH2+]2)ccc2c1CCCC2 ZINC000014964529 563016314 /nfs/dbraw/zinc/01/63/14/563016314.db2.gz BHDJVXNLOPBSSH-KRWDZBQOSA-N 0 0 443.569 3.618 1 0 IHAFRN O=C(CCCc1ccccc1)N1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000019113901 563022324 /nfs/dbraw/zinc/02/23/24/563022324.db2.gz WLHJZWAXDRQPAV-XMMPIXPASA-N 0 0 448.611 3.772 3 0 IHAFRN O=C1OCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293143 563031017 /nfs/dbraw/zinc/03/10/17/563031017.db2.gz QKJLOTFQPVMUTF-GGAORHGYSA-N 0 0 427.495 3.611 1 0 IHAFRN O=c1nc(SCc2ccc(F)c(F)c2)n(Cc2ccco2)cc1Cc1cncnc1 ZINC000026569711 563033255 /nfs/dbraw/zinc/03/32/55/563033255.db2.gz IAAVAYGIMHSAOH-UHFFFAOYSA-N 0 0 426.448 3.836 1 0 IHAFRN CN1c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(N)=NS1(=O)=O ZINC000026990726 563038761 /nfs/dbraw/zinc/03/87/61/563038761.db2.gz XCHIPQZDKHEGGT-UHFFFAOYSA-N 0 0 434.308 3.517 1 0 IHAFRN O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027410843 563041881 /nfs/dbraw/zinc/04/18/81/563041881.db2.gz GZUAAANARRVXPY-RUZDIDTESA-N 0 0 432.955 3.705 1 0 IHAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C(=O)OCc2ccccc2)C(=O)O1 ZINC000027423410 563042112 /nfs/dbraw/zinc/04/21/12/563042112.db2.gz KAFUJCXANXWBIR-NRFANRHFSA-N 0 0 437.496 3.627 1 0 IHAFRN C[C@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@H]12 ZINC000027517707 563042529 /nfs/dbraw/zinc/04/25/29/563042529.db2.gz JMQRGAHHLIUVHX-JRQRCKOSSA-N 0 0 439.533 3.604 1 0 IHAFRN COc1cc2nc(NCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000027634051 563044808 /nfs/dbraw/zinc/04/48/08/563044808.db2.gz YWNXOMJYZMQJDS-UHFFFAOYSA-N 0 0 427.505 3.567 1 0 IHAFRN CN(CC1OCCO1)[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1 ZINC000028118943 563051020 /nfs/dbraw/zinc/05/10/20/563051020.db2.gz GVJLGLPJXYJFIH-GJZUVCINSA-N 0 0 446.503 3.800 1 0 IHAFRN COC(CN[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC ZINC000028124993 563051194 /nfs/dbraw/zinc/05/11/94/563051194.db2.gz FUXZKJRJNUZTKJ-OFVILXPXSA-N 0 0 434.492 3.703 1 0 IHAFRN COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N(C)c3ccccc3)C1)N2 ZINC000028529674 563057366 /nfs/dbraw/zinc/05/73/66/563057366.db2.gz RUTHZQZGQDICRB-DEOSSOPVSA-N 0 0 447.495 3.506 1 0 IHAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccc(Cl)cc1 ZINC000028702169 563061485 /nfs/dbraw/zinc/06/14/85/563061485.db2.gz HXDNDDKDZRUZOY-LJQANCHMSA-N 0 0 442.903 3.769 1 0 IHAFRN CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1ccc(Cl)cc1 ZINC000028702171 563061500 /nfs/dbraw/zinc/06/15/00/563061500.db2.gz HXDNDDKDZRUZOY-IBGZPJMESA-N 0 0 442.903 3.769 1 0 IHAFRN CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccccc1Cl ZINC000028702161 563061527 /nfs/dbraw/zinc/06/15/27/563061527.db2.gz STLRGTPFKFDQNR-LJQANCHMSA-N 0 0 442.903 3.769 1 0 IHAFRN Brc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000028713151 563063105 /nfs/dbraw/zinc/06/31/05/563063105.db2.gz ONNUQTHSUUAZBP-UHFFFAOYSA-N 0 0 427.306 3.958 1 0 IHAFRN COc1cc2c(cc1OCCN1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000028759386 563063557 /nfs/dbraw/zinc/06/35/57/563063557.db2.gz WOSBEBRTYHKLTR-UHFFFAOYSA-N 0 0 432.883 3.886 1 0 IHAFRN O=C(CCc1cccnc1)N1CCC(NC(=O)C2c3ccccc3Cc3ccccc32)CC1 ZINC000028818613 563064934 /nfs/dbraw/zinc/06/49/34/563064934.db2.gz XECZPCIJAUSKAY-UHFFFAOYSA-N 0 0 439.559 3.858 1 0 IHAFRN C[C@H](CNC(=O)c1ccc2c(Cl)c[nH]c2c1)NC(=O)c1ccc(-n2ccccc2=O)cc1 ZINC000028822828 563065794 /nfs/dbraw/zinc/06/57/94/563065794.db2.gz NMWXUURYTMTKFA-OAHLLOKOSA-N 0 0 448.910 3.521 1 0 IHAFRN CCCc1ccc(S(=O)(=O)N(Cc2ccc(OCC)cc2)[C@@H]2CCCCNC2=O)cc1 ZINC000028957558 563070421 /nfs/dbraw/zinc/07/04/21/563070421.db2.gz VFUWUVAUZKGAEL-HSZRJFAPSA-N 0 0 444.597 3.897 1 0 IHAFRN C[C@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32 ZINC000029311562 563077469 /nfs/dbraw/zinc/07/74/69/563077469.db2.gz VOURPNBEHYEEGV-FZMZJTMJSA-N 0 0 428.286 3.529 1 0 IHAFRN Cn1ccc(=Nc2ccc(Cc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 ZINC000029322529 563077909 /nfs/dbraw/zinc/07/79/09/563077909.db2.gz WZCLZBWPOAREMB-UHFFFAOYSA-N 0 0 427.548 3.793 1 0 IHAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ncn(C)c21 ZINC000029466667 563080397 /nfs/dbraw/zinc/08/03/97/563080397.db2.gz ZHLXWRXMWNIIQY-UHFFFAOYSA-N 0 0 425.500 3.627 1 0 IHAFRN Nc1ncnc2c1ncn2CCOCP(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000029484923 563081287 /nfs/dbraw/zinc/08/12/87/563081287.db2.gz QNEKETGRJAVLNV-UHFFFAOYSA-N 0 0 425.385 3.734 1 0 IHAFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)Cn1ccnc1 ZINC000029565943 563082561 /nfs/dbraw/zinc/08/25/61/563082561.db2.gz VXAFUEXPWHBEQW-CQSZACIVSA-N 0 0 443.866 3.811 1 0 IHAFRN CC[NH2+]C[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000032016804 563084003 /nfs/dbraw/zinc/08/40/03/563084003.db2.gz DGBVNFMNBNAVDR-ZDUSSCGKSA-N 0 0 445.441 3.542 1 0 IHAFRN O=C(Nc1ccc2c(c1)NC(=O)CO2)C1CCN(c2cccc(F)c2Br)CC1 ZINC000034631145 563086609 /nfs/dbraw/zinc/08/66/09/563086609.db2.gz CAUCBHGCKXUWGO-UHFFFAOYSA-N 0 0 448.292 3.774 1 0 IHAFRN CNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1 ZINC000034661869 563086855 /nfs/dbraw/zinc/08/68/55/563086855.db2.gz CKMFFXWNBUATPJ-ZDUSSCGKSA-N 0 0 437.352 3.887 1 0 IHAFRN O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(C(F)(F)F)cc1 ZINC000035275402 563089834 /nfs/dbraw/zinc/08/98/34/563089834.db2.gz GMACZBIWIXUAPQ-SFHVURJKSA-N 0 0 444.461 3.747 1 0 IHAFRN CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1 ZINC000035998204 563090721 /nfs/dbraw/zinc/09/07/21/563090721.db2.gz SPASPLFBANPFIF-UHFFFAOYSA-N 0 0 443.565 3.927 1 0 IHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccccc2Cl)c1-c1ccccc1F ZINC000036088280 563090856 /nfs/dbraw/zinc/09/08/56/563090856.db2.gz STGQCZPVHDLHAH-UHFFFAOYSA-N 0 0 435.850 3.958 1 0 IHAFRN O=C(c1cccc(CN2CCN3c4ccccc4OC[C@@H]3C2)c1)N1CCc2ccccc21 ZINC000036248158 563092366 /nfs/dbraw/zinc/09/23/66/563092366.db2.gz DDOCOMAAXSLYLB-QHCPKHFHSA-N 0 0 425.532 3.973 1 0 IHAFRN O=C(NCCOc1ccccc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O ZINC000036384303 563094280 /nfs/dbraw/zinc/09/42/80/563094280.db2.gz SYTPXSIJYFOKTC-UHFFFAOYSA-N 0 0 441.892 3.526 3 0 IHAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCc1ccccc1)ccc2[O-] ZINC000038513542 563097983 /nfs/dbraw/zinc/09/79/83/563097983.db2.gz FASXQUASEDTNNA-UHFFFAOYSA-N 0 0 432.611 3.810 1 0 IHAFRN O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000040394048 563100350 /nfs/dbraw/zinc/10/03/50/563100350.db2.gz BKSXGLPREJKZQE-UHFFFAOYSA-N 0 0 426.557 3.512 1 0 IHAFRN CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000040394972 563100654 /nfs/dbraw/zinc/10/06/54/563100654.db2.gz ZXCOMJKMQVAETR-UHFFFAOYSA-N 0 0 444.475 3.957 1 0 IHAFRN O=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000040423809 563102816 /nfs/dbraw/zinc/10/28/16/563102816.db2.gz UHVNQABYCCITNJ-QHCPKHFHSA-N 0 0 446.478 3.811 1 0 IHAFRN CCCC1=C(C(=O)OCc2ccc(C(=O)N(C)C)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 ZINC000040466864 563103984 /nfs/dbraw/zinc/10/39/84/563103984.db2.gz XNXJFHYOLZWECI-QFIPXVFZSA-N 0 0 435.524 3.848 1 0 IHAFRN CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O)c2O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000040915743 563111366 /nfs/dbraw/zinc/11/13/66/563111366.db2.gz HCVVKZIIXYOYAP-MHZUMLJUSA-N 0 0 434.573 3.882 1 0 IHAFRN COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O ZINC000040918795 563111949 /nfs/dbraw/zinc/11/19/49/563111949.db2.gz OMTCUYMKWWBDJU-SFHVURJKSA-N 0 0 425.412 3.661 1 0 IHAFRN O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1 ZINC000040957814 563114845 /nfs/dbraw/zinc/11/48/45/563114845.db2.gz CRHUKUIICKDJBR-UHFFFAOYSA-N 0 0 432.499 3.689 1 0 IHAFRN O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2Cl)CC1 ZINC000042889456 563116001 /nfs/dbraw/zinc/11/60/01/563116001.db2.gz DKMCLCOKQSDNMP-UHFFFAOYSA-N 0 0 445.850 3.804 1 0 IHAFRN CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000043021564 563117227 /nfs/dbraw/zinc/11/72/27/563117227.db2.gz SZIFJRXVCTUWCP-GGAORHGYSA-N 0 0 428.916 3.936 1 0 IHAFRN O=c1c2c(ccnc2C(F)(F)F)nc(-c2ncccc2O)n1CCc1ccccc1F ZINC000043067652 563117947 /nfs/dbraw/zinc/11/79/47/563117947.db2.gz MHMQOZIMBAXTTC-UHFFFAOYSA-N 0 0 430.361 3.960 1 0 IHAFRN Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1 ZINC000043068450 563118014 /nfs/dbraw/zinc/11/80/14/563118014.db2.gz QYPQTMUBWFFUFT-UHFFFAOYSA-N 0 0 432.455 3.856 1 0 IHAFRN COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C ZINC000043075466 563118231 /nfs/dbraw/zinc/11/82/31/563118231.db2.gz LYYQGCXQXCMMIB-HNNXBMFYSA-N 0 0 432.956 3.519 1 0 IHAFRN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc21 ZINC000043129905 563119066 /nfs/dbraw/zinc/11/90/66/563119066.db2.gz MXYPBCYZALCSFW-INIZCTEOSA-N 0 0 436.537 3.783 1 0 IHAFRN Cc1ccc(N(CC[NH+]2CCC(OCC(=O)[O-])CC2)C(=O)c2cccc(Cl)c2)cc1 ZINC000043152956 563119146 /nfs/dbraw/zinc/11/91/46/563119146.db2.gz KUCQIPQZGWGQAD-UHFFFAOYSA-N 0 0 430.932 3.861 1 0 IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3C4=CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4C[C@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000044359742 563121896 /nfs/dbraw/zinc/12/18/96/563121896.db2.gz QRAOBCVRMVGMTN-QWNORFRRSA-N 0 0 442.596 3.784 1 0 IHAFRN COc1ccc(-c2cc(=O)c3cc(CNc4ccc(S(N)(=O)=O)cc4)ccc3o2)cc1 ZINC000045245967 563126658 /nfs/dbraw/zinc/12/66/58/563126658.db2.gz KQBUOGBKGLDFLR-UHFFFAOYSA-N 0 0 436.489 3.728 1 0 IHAFRN CNc1nc(N[C@H](C)c2ccc3ccccc3c2)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1 ZINC000045317280 563129967 /nfs/dbraw/zinc/12/99/67/563129967.db2.gz JPEHXTOINFQYPS-VFNWGFHPSA-N 0 0 442.523 3.861 1 0 IHAFRN CCCc1nc(-c2ccc(F)cc2)oc1CO[C@@H](C)CN1CCN(c2ncccn2)CC1 ZINC000045387613 563133900 /nfs/dbraw/zinc/13/39/00/563133900.db2.gz KTDHDMSKQGZSFD-SFHVURJKSA-N 0 0 439.535 3.951 1 0 IHAFRN c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4ccncc4)cc3n1CCN1CCOCC1)O2 ZINC000049031718 563135835 /nfs/dbraw/zinc/13/58/35/563135835.db2.gz IGCGYPNUTYUCIS-VWLOTQADSA-N 0 0 442.519 3.943 1 0 IHAFRN O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2c[nH]nc2C(F)(F)[C@H]1C1CC1 ZINC000049035108 563136225 /nfs/dbraw/zinc/13/62/25/563136225.db2.gz NXPQBVTVDAZRRT-GDBMZVCRSA-N 0 0 448.417 3.850 1 0 IHAFRN CCOC(=O)C1=CN(C2CC2)c2c(C)c(N3CCC4=C(C3)[C@@H](O)CCS4)c(N)cc2C1 ZINC000049036517 563136436 /nfs/dbraw/zinc/13/64/36/563136436.db2.gz AAFBBDVVEHDFLQ-FQEVSTJZSA-N 0 0 441.597 3.511 1 0 IHAFRN OCCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 ZINC000053259609 563141543 /nfs/dbraw/zinc/14/15/43/563141543.db2.gz FNRTVWHOJQPCST-UHFFFAOYSA-N 0 0 426.358 3.729 1 0 IHAFRN Cn1c2nc(NCc3cccc(N)c3)ncc2cc(-c2ccccc2Br)c1=O ZINC000058582742 563145166 /nfs/dbraw/zinc/14/51/66/563145166.db2.gz XRICZAYMCVEQRW-UHFFFAOYSA-N 0 0 436.313 3.952 1 0 IHAFRN Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000059833476 563146727 /nfs/dbraw/zinc/14/67/27/563146727.db2.gz HFDGPYOTOPHQJX-FPOVZHCZSA-N 0 0 433.000 3.723 3 0 IHAFRN O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061898697 563147670 /nfs/dbraw/zinc/14/76/70/563147670.db2.gz BMUCTNONJUIMRJ-LJQANCHMSA-N 0 0 449.482 3.698 3 0 IHAFRN COc1ccc(Cl)cc1C1=NOC2(CCC2)C(=O)N1Cc1ccc(NC(C)=O)cc1 ZINC000061904489 563148163 /nfs/dbraw/zinc/14/81/63/563148163.db2.gz VCNBRLYSKQIIRZ-UHFFFAOYSA-N 0 0 427.888 3.950 3 0 IHAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NC2CCCC2)C1 ZINC000061921510 563149236 /nfs/dbraw/zinc/14/92/36/563149236.db2.gz APQLHXZWXYLNMF-FQEVSTJZSA-N 0 0 425.573 3.626 3 0 IHAFRN CCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc32)CC(C(=O)N(C)C)=C1C ZINC000061923389 563149569 /nfs/dbraw/zinc/14/95/69/563149569.db2.gz RLRMIRLWOZZCPK-OAQYLSRUSA-N 0 0 435.568 3.857 3 0 IHAFRN O=C(CCCc1ccccc1)N1CCC[C@H](c2cc(C(=O)NCc3cccnc3)no2)C1 ZINC000061930491 563150686 /nfs/dbraw/zinc/15/06/86/563150686.db2.gz PVILRPDCQUTPHB-NRFANRHFSA-N 0 0 432.524 3.729 3 0 IHAFRN Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCc4ccccc4)cc[nH]c3=O)[nH]c21 ZINC000063539562 563152380 /nfs/dbraw/zinc/15/23/80/563152380.db2.gz QYFQPPSZJOXIML-UHFFFAOYSA-N 0 0 429.524 3.718 1 0 IHAFRN CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccn1 ZINC000064559551 563156118 /nfs/dbraw/zinc/15/61/18/563156118.db2.gz OLHKOMUYMQKXIO-UHFFFAOYSA-N 0 0 431.456 3.500 1 0 IHAFRN COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1 ZINC000066112253 563158985 /nfs/dbraw/zinc/15/89/85/563158985.db2.gz RNMKYAMNISOSLR-UHFFFAOYSA-N 0 0 446.486 3.566 1 0 IHAFRN C[C@@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066259848 563160691 /nfs/dbraw/zinc/16/06/91/563160691.db2.gz MLWMWKMYRSHCPJ-GOSISDBHSA-N 0 0 449.576 3.762 1 0 IHAFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5C[C@@H](C)O[C@@H](C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000072135689 563164099 /nfs/dbraw/zinc/16/40/99/563164099.db2.gz SSMCVWLFOXBFQW-APANUPEXSA-N 0 0 445.644 3.862 1 0 IHAFRN O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072141176 563164581 /nfs/dbraw/zinc/16/45/81/563164581.db2.gz UBWYQFQUEKMVKX-NRFANRHFSA-N 0 0 449.584 3.919 3 0 IHAFRN CSCC[C@@H](c1nnnn1C1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000072141160 563164609 /nfs/dbraw/zinc/16/46/09/563164609.db2.gz DKWJPVPFRVFRLS-FNNXTJRKSA-N 0 0 426.634 3.913 3 0 IHAFRN Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 ZINC000072177229 563165927 /nfs/dbraw/zinc/16/59/27/563165927.db2.gz CMPKSJNPXRACAV-UXPWSPDFSA-N 0 0 438.915 3.685 1 0 IHAFRN Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 ZINC000072177315 563165931 /nfs/dbraw/zinc/16/59/31/563165931.db2.gz WPQHBQYECSLBSP-NZSAHSFTSA-N 0 0 438.915 3.685 1 0 IHAFRN Cc1c(C(=O)c2cccnc2)cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c12 ZINC000072178244 563166180 /nfs/dbraw/zinc/16/61/80/563166180.db2.gz MNOFCPKFZHICIX-UHFFFAOYSA-N 0 0 426.480 3.608 1 0 IHAFRN C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O 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XWZYMSMLWMVTQS-UHFFFAOYSA-N 0 0 440.500 3.527 1 0 IHAFRN COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1 ZINC000095566355 563183507 /nfs/dbraw/zinc/18/35/07/563183507.db2.gz SNXJWVZBVFIFMP-UHFFFAOYSA-N 0 0 431.496 3.577 1 0 IHAFRN CSCC[C@@H](c1nnnn1Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000095569121 563183994 /nfs/dbraw/zinc/18/39/94/563183994.db2.gz HOSPRIIRAQSJFT-IEKAHNGHSA-N 0 0 448.640 3.847 3 0 IHAFRN CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3c2cccc3F)cc(C)c1=O ZINC000095575689 563185810 /nfs/dbraw/zinc/18/58/10/563185810.db2.gz GTKXPBNPVIGANR-AREMUKBSSA-N 0 0 439.494 3.784 1 0 IHAFRN O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 ZINC000095576734 563186036 /nfs/dbraw/zinc/18/60/36/563186036.db2.gz GTWOHZJMQWACQH-OAQYLSRUSA-N 0 0 440.540 3.924 1 0 IHAFRN CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 ZINC000095578574 563186733 /nfs/dbraw/zinc/18/67/33/563186733.db2.gz CHYLBWWOFBNLRH-UHFFFAOYSA-N 0 0 425.554 3.677 1 0 IHAFRN O=C(N[C@@H]1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2 ZINC000095580607 563187353 /nfs/dbraw/zinc/18/73/53/563187353.db2.gz SBGLRKDCIFATME-OAHLLOKOSA-N 0 0 437.323 3.648 1 0 IHAFRN C[S@@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 ZINC000095597893 563191994 /nfs/dbraw/zinc/19/19/94/563191994.db2.gz BIZKOGDKLWMQPY-HKBQPEDESA-N 0 0 435.549 3.896 1 0 IHAFRN CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000095616079 563194232 /nfs/dbraw/zinc/19/42/32/563194232.db2.gz BMUGGYARYJXEJP-IZZNHLLZSA-N 0 0 442.471 3.949 1 0 IHAFRN CCCN(C[C@@H]1CCOC1)c1c(OC)nn2c(-c3cnc(N(C)C)cc3OC)csc12 ZINC000096172535 563195660 /nfs/dbraw/zinc/19/56/60/563195660.db2.gz XFPNPAVYRCCWOP-HNNXBMFYSA-N 0 0 445.589 3.794 1 0 IHAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccs2)nc2sccn21 ZINC000096906076 563197614 /nfs/dbraw/zinc/19/76/14/563197614.db2.gz AGOGEVDLCBOVJP-UHFFFAOYSA-N 0 0 429.523 3.705 1 0 IHAFRN Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccccc4Cl)CC3)ccc2n1 ZINC000096928679 563198410 /nfs/dbraw/zinc/19/84/10/563198410.db2.gz LDJBZHHJYZPGMY-UHFFFAOYSA-N 0 0 445.017 3.788 1 0 IHAFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(O)C1 ZINC000096935088 563199381 /nfs/dbraw/zinc/19/93/81/563199381.db2.gz ALHCPRCDPYVWCG-UHFFFAOYSA-N 0 0 432.883 3.620 1 0 IHAFRN CCC(CC)(c1ccc(C(=O)NCCO)n1C)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 ZINC000096937670 563199546 /nfs/dbraw/zinc/19/95/46/563199546.db2.gz KLOVZMINFSHDLM-HSZRJFAPSA-N 0 0 444.616 3.948 1 0 IHAFRN C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CCC(CO)(CO)O2 ZINC000118937026 571846492 /nfs/dbraw/zinc/84/64/92/571846492.db2.gz ALWIMEGFKSOEQI-SJHMUYHDSA-N 0 0 446.628 3.801 1 0 endogenous,in-man IHAFRN CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000085595026 291367122 /nfs/dbraw/zinc/36/71/22/291367122.db2.gz WCTXSRMZMQVZAM-FQEVSTJZSA-N 0 0 428.481 3.506 1 0 biogenic,in-vitro IHAFRN O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 ZINC000006530793 132277499 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IHAFRN COc1ccc(-c2ccc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1OC ZINC000004093236 562941671 /nfs/dbraw/zinc/94/16/71/562941671.db2.gz PJWWNLGVUDWUGA-UHFFFAOYSA-N 0 0 440.525 3.689 3 0 IHAFRN CCOCCCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 ZINC000004240688 562942970 /nfs/dbraw/zinc/94/29/70/562942970.db2.gz USCKNWFWCUKVIF-JOCHJYFZSA-N 0 0 428.529 3.957 3 0 IHAFRN O=C1CCCCCCCCCCC(=O)N2CCOCCOCCN1Cc1cccc(n1)C2 ZINC000005732669 562944519 /nfs/dbraw/zinc/94/45/19/562944519.db2.gz GZXLLSQUHKUXQI-UHFFFAOYSA-N 0 0 445.604 3.700 1 0 IHAFRN COCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000006410218 562946716 /nfs/dbraw/zinc/94/67/16/562946716.db2.gz RGZHUFBEBCJKIE-UHFFFAOYSA-N 0 0 427.545 3.807 1 0 IHAFRN CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000006577753 562947821 /nfs/dbraw/zinc/94/78/21/562947821.db2.gz WVXGCNGRUURGFL-UHFFFAOYSA-N 0 0 439.537 3.673 3 0 IHAFRN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)cc1 ZINC000008591154 562951935 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562993851 /nfs/dbraw/zinc/99/38/51/562993851.db2.gz YYPUMNHXDHFAKD-UHFFFAOYSA-N 0 0 433.512 3.964 1 0 IHAFRN NC(=O)c1cn([C@@H](CO)CCn2ccc3cc(OCCCc4ccccc4)ccc32)cn1 ZINC000013580971 562994572 /nfs/dbraw/zinc/99/45/72/562994572.db2.gz KMKASOHNRHRTHJ-OAQYLSRUSA-N 0 0 432.524 3.572 1 0 IHAFRN NC(=[NH2+])Nc1ccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)[O-])c2cccnc2)cc1 ZINC000013589278 562996272 /nfs/dbraw/zinc/99/62/72/562996272.db2.gz DLXDMNRFEJJVJB-IBGZPJMESA-N 0 0 435.509 3.947 1 0 IHAFRN CCN(CCn1cccn1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000013594467 562996530 /nfs/dbraw/zinc/99/65/30/562996530.db2.gz MCCIXFFKMCOHCY-UHFFFAOYSA-N 0 0 427.936 3.871 3 0 IHAFRN O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1 ZINC000013601730 562996835 /nfs/dbraw/zinc/99/68/35/562996835.db2.gz LKNVCDRXNOTZEB-JOCHJYFZSA-N 0 0 428.423 3.558 1 0 IHAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF ZINC000013606553 562997306 /nfs/dbraw/zinc/99/73/06/562997306.db2.gz RSUGXGPBFQPEPC-SFTDATJTSA-N 0 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ZINC000014948073 563015450 /nfs/dbraw/zinc/01/54/50/563015450.db2.gz DUTKJVVQSQITCC-UHFFFAOYSA-N 0 0 431.562 3.881 1 0 IHAFRN CNC(=O)[C@@H](NC(=O)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 ZINC000014959202 563016017 /nfs/dbraw/zinc/01/60/17/563016017.db2.gz HRQBKMJXRJHEMV-NRFANRHFSA-N 0 0 433.899 3.942 1 0 IHAFRN Nc1nc(N)c(-c2ccc(NC(=O)Cc3cccnc3)cc2)c(COCc2ccccc2)n1 ZINC000014970717 563016516 /nfs/dbraw/zinc/01/65/16/563016516.db2.gz MFCPBMNBYFSYKR-UHFFFAOYSA-N 0 0 440.507 3.601 1 0 IHAFRN CCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC ZINC000015935436 563018598 /nfs/dbraw/zinc/01/85/98/563018598.db2.gz OMVKSQANSRWUKB-UHFFFAOYSA-N 0 0 429.546 3.903 3 0 IHAFRN Cc1c2c(nn1-c1ccccc1)c(=O)n(CCC(=O)NCCc1ccccc1Cl)nc2C ZINC000015936750 563018966 /nfs/dbraw/zinc/01/89/66/563018966.db2.gz DTZOXGVUDDMXHD-UHFFFAOYSA-N 0 0 449.942 3.601 3 0 IHAFRN COc1ccc([C@H]2C=CCN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018068052 563022204 /nfs/dbraw/zinc/02/22/04/563022204.db2.gz 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IHAFRN Cc1c2c(c(C)c(OC(=O)c3ccc(N)cc3)c1C)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 ZINC000026972282 563038401 /nfs/dbraw/zinc/03/84/01/563038401.db2.gz PUSDFXAWZIJPEW-HXUWFJFHSA-N 0 0 448.519 3.983 1 0 IHAFRN COc1ccc([C@]2(Cc3ccncc3)CCN(C(=O)N(C)C)C2=O)cc1OC1CCCC1 ZINC000027325733 563041653 /nfs/dbraw/zinc/04/16/53/563041653.db2.gz CDAQIZGSCYILCB-RUZDIDTESA-N 0 0 437.540 3.806 1 0 IHAFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(N)=NC3=O)cc1)O2 ZINC000027426224 563042171 /nfs/dbraw/zinc/04/21/71/563042171.db2.gz CAEMWTIZSYCXJB-YADARESESA-N 0 0 440.565 3.979 1 0 IHAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)c(Cl)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1 ZINC000027525996 563043306 /nfs/dbraw/zinc/04/33/06/563043306.db2.gz ZDFSSWPEXPETIR-JTQLQIEISA-N 0 0 442.318 3.916 1 0 IHAFRN COC(=O)c1cc2c(c(C(C)=O)c1C(=O)OC)CC[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C ZINC000027526096 563043311 /nfs/dbraw/zinc/04/33/11/563043311.db2.gz YNRYRIXWROITAK-VEYWIMSWSA-N 0 0 430.497 3.646 1 0 IHAFRN C=C1N=C(Cn2ccnc2)C(C(=O)OC)[C@H](c2ccccc2OC(F)F)C1C(=O)OCC ZINC000027724530 563045944 /nfs/dbraw/zinc/04/59/44/563045944.db2.gz LNKDIPPYCQFNAZ-DTBMRADHSA-N 0 0 447.438 3.976 1 0 IHAFRN COc1ccc(CCN2C=CC=C3C2=Nc2cc(Cl)ccc2S(=O)(=O)N3C)cc1 ZINC000028637910 563059863 /nfs/dbraw/zinc/05/98/63/563059863.db2.gz GIEOLZRWKPSCSY-UHFFFAOYSA-N 0 0 429.929 3.969 1 0 IHAFRN Cc1cccc(Nc2nc(NCCc3ccc(O)c(Br)c3)ncc2C(N)=O)c1 ZINC000028641559 563060354 /nfs/dbraw/zinc/06/03/54/563060354.db2.gz BEYSJWHOIRFZRJ-UHFFFAOYSA-N 0 0 442.317 3.750 1 0 IHAFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000028656232 563061411 /nfs/dbraw/zinc/06/14/11/563061411.db2.gz ZHGBRCYCVFTDDF-HCXYKTFWSA-N 0 0 446.462 3.765 1 0 IHAFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCO)C1CCCCC1 ZINC000028822778 563065747 /nfs/dbraw/zinc/06/57/47/563065747.db2.gz NABMXRNHLTVSKG-UHFFFAOYSA-N 0 0 426.542 3.747 1 0 IHAFRN C[C@@H](CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1 ZINC000028822824 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429.387 3.966 1 0 IHAFRN CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 ZINC000036348794 563093122 /nfs/dbraw/zinc/09/31/22/563093122.db2.gz OLMWEURDRXHQBO-UHFFFAOYSA-N 0 0 433.468 3.550 1 0 IHAFRN CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1 ZINC000036410214 563095126 /nfs/dbraw/zinc/09/51/26/563095126.db2.gz SLGRLQYLQWTVCK-UHFFFAOYSA-N 0 0 432.402 3.857 1 0 IHAFRN O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000038334743 563097423 /nfs/dbraw/zinc/09/74/23/563097423.db2.gz WPBWKKIZKTUNIP-QHCPKHFHSA-N 0 0 427.504 3.976 1 0 IHAFRN Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F ZINC000039273513 563099102 /nfs/dbraw/zinc/09/91/02/563099102.db2.gz WMEYCLAVMZKZCS-UHFFFAOYSA-N 0 0 449.461 3.947 1 0 in-vivo IHAFRN O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)cnc2c1 ZINC000040576199 563105299 /nfs/dbraw/zinc/10/52/99/563105299.db2.gz BGKRRDHVNRAVDV-UHFFFAOYSA-N 0 0 432.402 3.503 1 0 IHAFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O ZINC000040848498 563107776 /nfs/dbraw/zinc/10/77/76/563107776.db2.gz ILVXQPRFMVXZRH-UHFFFAOYSA-N 0 0 447.520 3.502 1 0 IHAFRN COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)nc(N)n2)cc1 ZINC000040861557 563108078 /nfs/dbraw/zinc/10/80/78/563108078.db2.gz SHXZRSYUYMHUAL-UHFFFAOYSA-N 0 0 444.535 3.613 1 0 IHAFRN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@@H]2O ZINC000040862026 563108183 /nfs/dbraw/zinc/10/81/83/563108183.db2.gz KYGXFLIBLYFPAZ-KWOQKUFVSA-N 0 0 440.492 3.878 1 0 IHAFRN COCCN(CC1CC1)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn21 ZINC000040898431 563110749 /nfs/dbraw/zinc/11/07/49/563110749.db2.gz SFAPIRSVXCYDJJ-UHFFFAOYSA-N 0 0 425.533 3.597 1 0 IHAFRN CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32 ZINC000040917286 563111506 /nfs/dbraw/zinc/11/15/06/563111506.db2.gz CCZUZBDCIMVAPX-SGJMKPHJSA-N 0 0 434.529 3.896 1 0 IHAFRN CC(=O)SCC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 ZINC000040935102 563112552 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XJSLGFLEWBJOQG-SFHVURJKSA-N 0 0 443.450 3.984 3 0 IHAFRN Cc1nc(C)n(CC(=O)NC[C@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1 ZINC000012021354 562980267 /nfs/dbraw/zinc/98/02/67/562980267.db2.gz GQKGEJVIHCGXLL-LJQANCHMSA-N 0 0 446.429 3.580 1 0 IHAFRN Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCOCC4)ccc31)OCO2 ZINC000013559426 562993915 /nfs/dbraw/zinc/99/39/15/562993915.db2.gz OYPGCPMXBSZMAZ-UHFFFAOYSA-N 0 0 442.903 3.857 1 0 IHAFRN CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 ZINC000013561165 562994374 /nfs/dbraw/zinc/99/43/74/562994374.db2.gz YDAFNZGJRSJYNL-KTJFZGEPSA-N 0 0 448.412 3.546 1 0 IHAFRN CCOC(=O)Nc1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C ZINC000013645283 562998676 /nfs/dbraw/zinc/99/86/76/562998676.db2.gz KULLGNXUHQGZIB-UHFFFAOYSA-N 0 0 448.430 3.734 1 0 IHAFRN CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2csc3ccccc32)[C@H]1CCCO ZINC000013656749 562999390 /nfs/dbraw/zinc/99/93/90/562999390.db2.gz ZAEIKBMJJZBYJX-IEGUWTFLSA-N 0 0 431.554 3.509 3 0 IHAFRN Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(=O)[nH]2)n1 ZINC000013659365 562999473 /nfs/dbraw/zinc/99/94/73/562999473.db2.gz QXHVBAAMXAXLBM-DEOSSOPVSA-N 0 0 441.535 3.941 3 0 IHAFRN COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000013661403 562999673 /nfs/dbraw/zinc/99/96/73/562999673.db2.gz ISXDTMVXKAPUDE-CRAIPNDOSA-N 0 0 427.497 3.919 3 0 IHAFRN COc1ccc(NC(=O)Nc2nc3ccccc3n3c2nn(-c2ccccc2)c3=O)cc1 ZINC000013672098 563000038 /nfs/dbraw/zinc/00/00/38/563000038.db2.gz VDQCSFLDMCNJPQ-UHFFFAOYSA-N 0 0 426.436 3.686 1 0 IHAFRN CC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 ZINC000013732924 563002053 /nfs/dbraw/zinc/00/20/53/563002053.db2.gz YUEMCZUWZQHRNJ-QHCPKHFHSA-N 0 0 442.475 3.574 1 0 IHAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1 ZINC000013743831 563003709 /nfs/dbraw/zinc/00/37/09/563003709.db2.gz WCBYKNPMNGMTAF-UHFFFAOYSA-N 0 0 426.605 3.749 1 0 IHAFRN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@@H+]2CCc2ccccn2)cc1 ZINC000013746892 563004165 /nfs/dbraw/zinc/00/41/65/563004165.db2.gz APUCFGMBXSLHQL-GVXSCFBNSA-N 0 0 446.503 3.903 1 0 IHAFRN C=C=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12 ZINC000013765845 563005611 /nfs/dbraw/zinc/00/56/11/563005611.db2.gz MCCATDOSYJWXAH-XMMPIXPASA-N 0 0 447.512 3.763 1 0 IHAFRN COc1cccc2c(C(=O)N[C@H](C)Cc3ccccc3)c(C)n(CCN3CCOCC3)c21 ZINC000013817277 563009589 /nfs/dbraw/zinc/00/95/89/563009589.db2.gz QOIUGIXJHHEJCO-LJQANCHMSA-N 0 0 435.568 3.652 1 0 IHAFRN COc1cc2c(c(OC)c1OC)-c1ccc(Br)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000013826197 563010505 /nfs/dbraw/zinc/01/05/05/563010505.db2.gz GJJXTGZSJUMRKU-INIZCTEOSA-N 0 0 448.313 3.626 1 0 IHAFRN COc1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn32)c(F)c1 ZINC000014945532 563015327 /nfs/dbraw/zinc/01/53/27/563015327.db2.gz SDUVOQLCGBPUHH-UHFFFAOYSA-N 0 0 443.356 3.944 1 0 IHAFRN COc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1 ZINC000015943051 563019896 /nfs/dbraw/zinc/01/98/96/563019896.db2.gz QOTLILLZGIXDAG-UHFFFAOYSA-N 0 0 431.496 3.627 3 0 IHAFRN CN1Cc2cccnc2[C@@H](N2CCN(C(=O)Cc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000026506402 563032978 /nfs/dbraw/zinc/03/29/78/563032978.db2.gz UPAXVBQVDHBZJD-VWLOTQADSA-N 0 0 447.970 3.556 1 0 IHAFRN CC(C)n1cnc2c1nc(N(CCO)CCO)nc2Nc1ccc(-c2ccccc2)cc1 ZINC000026653602 563034689 /nfs/dbraw/zinc/03/46/89/563034689.db2.gz GHVQYGTVRHBCLP-UHFFFAOYSA-N 0 0 432.528 3.609 1 0 IHAFRN CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(F)cc1 ZINC000026663068 563035117 /nfs/dbraw/zinc/03/51/17/563035117.db2.gz VZRAFVNEUSVJQC-INIZCTEOSA-N 0 0 433.288 3.638 1 0 IHAFRN COc1cc(CC(=O)NC[C@@H](/C=C/C(=O)OC(C)(C)C)Cc2ccccc2)ccc1O ZINC000026741592 563036214 /nfs/dbraw/zinc/03/62/14/563036214.db2.gz HJWPVAOLURVQRK-RPAADVPWSA-N 0 0 425.525 3.816 1 0 IHAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1ccc(OC)c(OC)c1 ZINC000026958860 563038226 /nfs/dbraw/zinc/03/82/26/563038226.db2.gz YWTQKQRSJWXVDW-GOSISDBHSA-N 0 0 433.545 3.566 1 0 IHAFRN CC(C)[C@H]1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000026992942 563038771 /nfs/dbraw/zinc/03/87/71/563038771.db2.gz BNJVXPHUCHCJOE-LLVKDONJSA-N 0 0 432.325 3.990 1 0 IHAFRN C=C=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]12 ZINC000027088609 563039210 /nfs/dbraw/zinc/03/92/10/563039210.db2.gz MCCATDOSYJWXAH-DEOSSOPVSA-N 0 0 447.512 3.763 1 0 IHAFRN CCOC(=O)C[C@@]1(C)C(=O)CC[C@@]2(C)c3cc(OC(C)=O)c(OC(C)=O)cc3CC[C@H]12 ZINC000027187740 563040365 /nfs/dbraw/zinc/04/03/65/563040365.db2.gz UYGKNVZCOVWPHH-NKKJXINNSA-N 0 0 430.497 3.680 1 0 IHAFRN O=c1[nH]c2cc(Br)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 ZINC000027896455 563048162 /nfs/dbraw/zinc/04/81/62/563048162.db2.gz NSVUKCQKNMMDMP-INIZCTEOSA-N 0 0 444.329 3.569 1 0 IHAFRN O=c1[nH]c2cc(Br)ccc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000027896448 563048171 /nfs/dbraw/zinc/04/81/71/563048171.db2.gz NSVUKCQKNMMDMP-MRXNPFEDSA-N 0 0 444.329 3.569 1 0 IHAFRN CCOC(=O)c1ccc(NC(=O)Nc2c3cc(OC)c(OC)cc3c(C)[nH]c2=O)cc1 ZINC000028108871 563050838 /nfs/dbraw/zinc/05/08/38/563050838.db2.gz RLNSAILMJXNVHF-UHFFFAOYSA-N 0 0 425.441 3.674 1 0 IHAFRN Cc1cc2c(cc1C)N(CCCOc1ccc(C=C3SC(=O)NC3=O)cc1)CC(=O)N2 ZINC000028366044 563053592 /nfs/dbraw/zinc/05/35/92/563053592.db2.gz OFCQPQGFRGLCBR-UDWIEESQSA-N 0 0 437.521 3.855 1 0 IHAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCc4ccccc43)C(F)(F)F)cc12 ZINC000028465251 563055267 /nfs/dbraw/zinc/05/52/67/563055267.db2.gz WGSIGPYXHNEBKE-LHSJRXKWSA-N 0 0 432.398 3.848 1 0 IHAFRN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCc4ccccc43)C(F)(F)F)cc12 ZINC000028465264 563055299 /nfs/dbraw/zinc/05/52/99/563055299.db2.gz WGSIGPYXHNEBKE-SPLOXXLWSA-N 0 0 432.398 3.848 1 0 IHAFRN O=C1C[C@H](c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F ZINC000028525574 563056807 /nfs/dbraw/zinc/05/68/07/563056807.db2.gz KRKQZVWWDLJDAN-LJQANCHMSA-N 0 0 427.435 3.700 1 0 IHAFRN Cc1ncc([C@@H](CC(=O)[O-])Cc2nc(CCCc3ccc4c([nH+]3)NCCC4)no2)s1 ZINC000028568670 563058556 /nfs/dbraw/zinc/05/85/56/563058556.db2.gz ZEEBGVAVQWCFLT-OAHLLOKOSA-N 0 0 427.530 3.564 1 0 IHAFRN COc1ccc(OC)c2c1C=C1[C@H]3c4c(OC)ccc(OC)c4C[C@@H](C(=O)N1[C@H]2C)N3C ZINC000028641253 563060280 /nfs/dbraw/zinc/06/02/80/563060280.db2.gz MIAKMRUFAZPWIX-GQTFGIAHSA-N 0 0 436.508 3.577 1 0 IHAFRN COc1ccc2nccc(-n3ncc4c3CCN(Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703190 563061566 /nfs/dbraw/zinc/06/15/66/563061566.db2.gz GJIIOUDRNPCWST-UHFFFAOYSA-N 0 0 428.492 3.759 1 0 IHAFRN CC1(C)C(=O)N([C@@H](C(=O)OCc2ccccc2)C2(C)OCCO2)[C@@H]1/C=C/c1ccccc1 ZINC000028713318 563063064 /nfs/dbraw/zinc/06/30/64/563063064.db2.gz MEDNQSZRVPCKGQ-PPXNOBOXSA-N 0 0 435.520 3.812 1 0 IHAFRN CC(C)Cn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051643 563073067 /nfs/dbraw/zinc/07/30/67/563073067.db2.gz JKWVJTQZCHOGJJ-UHFFFAOYSA-N 0 0 425.496 3.749 1 0 IHAFRN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc(F)cc32)cc1 ZINC000029060181 563073685 /nfs/dbraw/zinc/07/36/85/563073685.db2.gz NZUVPFWKEMFFNG-INIZCTEOSA-N 0 0 426.395 3.824 1 0 IHAFRN CCOC(=O)[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 ZINC000029129033 563075271 /nfs/dbraw/zinc/07/52/71/563075271.db2.gz PTECGOCJXJPCQL-DCPHZVHLSA-N 0 0 439.986 3.807 1 0 IHAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2)nc2scc(C)n21 ZINC000029131861 563075676 /nfs/dbraw/zinc/07/56/76/563075676.db2.gz FLDAKPUJAWSIBT-UHFFFAOYSA-N 0 0 437.521 3.952 1 0 IHAFRN CNC(=O)[C@@H](NC(=O)CCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C ZINC000029330716 563078079 /nfs/dbraw/zinc/07/80/79/563078079.db2.gz SZIJXTFJHLDRAN-JOCHJYFZSA-N 0 0 444.522 3.995 1 0 IHAFRN CC(C)(C)OC(=O)CN1c2ccccc2CC[C@H](NC(=O)c2ccc(Cl)cc2)C1=O ZINC000029404024 563079447 /nfs/dbraw/zinc/07/94/47/563079447.db2.gz AQILOBLPXYCGKS-SFHVURJKSA-N 0 0 428.916 3.760 1 0 IHAFRN COc1ccc2[nH]c([S@@](=O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1 ZINC000029570838 563083041 /nfs/dbraw/zinc/08/30/41/563083041.db2.gz HKHVGSFRFKTMRS-AREMUKBSSA-N 0 0 435.347 3.637 1 0 IHAFRN CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN1CCOCC1 ZINC000033754613 563084702 /nfs/dbraw/zinc/08/47/02/563084702.db2.gz OTFGHYDRTCSCGU-UHFFFAOYSA-N 0 0 431.916 3.604 1 0 IHAFRN C[C@@H](CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000034208296 563085846 /nfs/dbraw/zinc/08/58/46/563085846.db2.gz DHUKEKJJKQRFSO-CQSZACIVSA-N 0 0 446.550 3.762 1 0 IHAFRN CCC[C@](O)(c1cccn1CCOC)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000034376546 563086229 /nfs/dbraw/zinc/08/62/29/563086229.db2.gz BGMYTBSSMPGCDX-XMMPIXPASA-N 0 0 442.581 3.996 1 0 IHAFRN CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000034393063 563086271 /nfs/dbraw/zinc/08/62/71/563086271.db2.gz YLJLDGJNPAMFFR-NPFVIJTESA-N 0 0 445.537 3.768 1 0 IHAFRN COc1ccc(S(=O)(=O)n2cc(C3=C(Cl)CN(C)C3)c3cc(OC)ccc32)cc1 ZINC000034479600 563086407 /nfs/dbraw/zinc/08/64/07/563086407.db2.gz BZMIEAZWZMSACC-UHFFFAOYSA-N 0 0 432.929 3.791 1 0 IHAFRN COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC(C)C ZINC000034630726 563086508 /nfs/dbraw/zinc/08/65/08/563086508.db2.gz WTQARMXDFIUYMM-VWLOTQADSA-N 0 0 430.508 3.784 1 0 IHAFRN CCOC(=O)C[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(F)cc1 ZINC000035049998 563089079 /nfs/dbraw/zinc/08/90/79/563089079.db2.gz IVQZDBPGFLSXBF-IBGZPJMESA-N 0 0 442.468 3.519 1 0 IHAFRN Cc1ccc(C(=O)NCCO)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn21 ZINC000035902235 563090391 /nfs/dbraw/zinc/09/03/91/563090391.db2.gz OVCGPEVTYSGZAU-UHFFFAOYSA-N 0 0 440.475 3.856 1 0 IHAFRN O=C(Nc1ccc2c(c1)NC(=O)CO2)C1CCN(c2ccccc2Br)CC1 ZINC000035969988 563090561 /nfs/dbraw/zinc/09/05/61/563090561.db2.gz JKYZWCDVAWOHQP-UHFFFAOYSA-N 0 0 430.302 3.635 1 0 IHAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncc4)nc4ccccc43)CC2)cc1 ZINC000036382617 563094052 /nfs/dbraw/zinc/09/40/52/563094052.db2.gz XTEKXRGEORIGQX-UHFFFAOYSA-N 0 0 445.548 3.511 1 0 IHAFRN CC[C@@H](C)Sc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386536 563094568 /nfs/dbraw/zinc/09/45/68/563094568.db2.gz JBIJHNSNJJUZHN-BDJKGAGYSA-N 0 0 446.613 3.801 3 0 IHAFRN CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O ZINC000036389053 563094971 /nfs/dbraw/zinc/09/49/71/563094971.db2.gz OFOUXEFRYXRROF-IQMDFIRISA-N 0 0 434.536 3.772 3 0 IHAFRN Cc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 ZINC000038450300 563097744 /nfs/dbraw/zinc/09/77/44/563097744.db2.gz VJWHCTILJSHJBD-XMMPIXPASA-N 0 0 431.515 3.968 1 0 IHAFRN CC(C)Cc1cc(-c2ccc(OCC[NH2+]C[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)[O-] ZINC000040393597 563100200 /nfs/dbraw/zinc/10/02/00/563100200.db2.gz YEONTYSAYHGMBM-DEOSSOPVSA-N 0 0 449.551 3.930 1 0 IHAFRN Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1 ZINC000040428918 563103195 /nfs/dbraw/zinc/10/31/95/563103195.db2.gz IYRDUJFPWHTSKA-UHFFFAOYSA-N 0 0 440.507 3.728 1 0 IHAFRN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@H]2O ZINC000040862028 563108169 /nfs/dbraw/zinc/10/81/69/563108169.db2.gz KYGXFLIBLYFPAZ-NGYIFUPDSA-N 0 0 440.492 3.878 1 0 IHAFRN Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C ZINC000040861858 563108224 /nfs/dbraw/zinc/10/82/24/563108224.db2.gz GBXWSNKCBOEVJB-UHFFFAOYSA-N 0 0 437.540 3.729 1 0 IHAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](F)C2 ZINC000040864056 563108561 /nfs/dbraw/zinc/10/85/61/563108561.db2.gz DKOQRQBPZWINDK-IDHHARJASA-N 0 0 449.514 3.717 1 0 IHAFRN COc1cccc2cc3n(c21)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3 ZINC000040865706 563108729 /nfs/dbraw/zinc/10/87/29/563108729.db2.gz AKMKMWQSLNWMNJ-UHFFFAOYSA-N 0 0 430.552 3.506 1 0 IHAFRN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O ZINC000040938182 563113170 /nfs/dbraw/zinc/11/31/70/563113170.db2.gz SISCSFVXUVITFJ-UHFFFAOYSA-N 0 0 447.539 3.707 1 0 IHAFRN Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(=O)n(-c2ccccc2)n1C ZINC000040943359 563113634 /nfs/dbraw/zinc/11/36/34/563113634.db2.gz SZUJDCYVYGIXAP-UHFFFAOYSA-N 0 0 437.550 3.901 1 0 IHAFRN O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2c[nH]nc2c1 ZINC000040949507 563113765 /nfs/dbraw/zinc/11/37/65/563113765.db2.gz WGNIFJICFCFWKC-UHFFFAOYSA-N 0 0 438.491 3.720 1 0 IHAFRN COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000042888770 563115997 /nfs/dbraw/zinc/11/59/97/563115997.db2.gz SULDHGUMUNQJLE-UHFFFAOYSA-N 0 0 434.536 3.901 1 0 IHAFRN COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2=O)c1 ZINC000042990160 563116368 /nfs/dbraw/zinc/11/63/68/563116368.db2.gz KXJLIMPMNVLTRH-UHFFFAOYSA-N 0 0 447.413 3.688 1 0 IHAFRN COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1O[C@H]1CCOC1 ZINC000043025295 563117476 /nfs/dbraw/zinc/11/74/76/563117476.db2.gz DABWMCYEHVDPBR-AWEZNQCLSA-N 0 0 426.473 3.619 3 0 IHAFRN CN1CCN(C(=O)c2cc3c(ncnc3Nc3ccc(OC(F)(F)F)cc3)s2)CC1 ZINC000043205716 563119614 /nfs/dbraw/zinc/11/96/14/563119614.db2.gz UKHOXYCPBAGGAN-UHFFFAOYSA-N 0 0 437.447 3.721 1 0 IHAFRN COc1ccc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(=O)oc2c1 ZINC000049049513 563136783 /nfs/dbraw/zinc/13/67/83/563136783.db2.gz YTTOZZPOHXERNF-UHFFFAOYSA-N 0 0 435.457 3.833 1 0 IHAFRN O=C(CN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c2ccccc2[nH]c1-3 ZINC000049784461 563139679 /nfs/dbraw/zinc/13/96/79/563139679.db2.gz QCNQXHWYZYJQDL-UHFFFAOYSA-N 0 0 427.508 3.525 1 0 in-vivo IHAFRN O=C(Nc1ccccc1C(=O)Nc1ncc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 ZINC000049803568 563140133 /nfs/dbraw/zinc/14/01/33/563140133.db2.gz QHRIPCAEEYTQHW-UHFFFAOYSA-N 0 0 445.866 3.786 1 0 IHAFRN O=C([O-])C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)C[NH2+]CC2)c1cccc2ccccc21 ZINC000058538349 563144150 /nfs/dbraw/zinc/14/41/50/563144150.db2.gz DDZWFSAIDPIZCE-QHCPKHFHSA-N 0 0 445.519 3.536 1 0 IHAFRN CC(=O)[C@H]1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc32)CCN1 ZINC000058655511 563145997 /nfs/dbraw/zinc/14/59/97/563145997.db2.gz FYZLYUHFDVVBDT-HSZRJFAPSA-N 0 0 430.556 3.804 1 0 IHAFRN CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 ZINC000061895931 563147276 /nfs/dbraw/zinc/14/72/76/563147276.db2.gz CZXWVAQAKBRUSG-LJQANCHMSA-N 0 0 432.524 3.942 3 0 IHAFRN O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061898699 563147674 /nfs/dbraw/zinc/14/76/74/563147674.db2.gz BMUCTNONJUIMRJ-IBGZPJMESA-N 0 0 449.482 3.698 3 0 IHAFRN CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061905424 563148384 /nfs/dbraw/zinc/14/83/84/563148384.db2.gz HMNWOMWEWSYYLP-UHFFFAOYSA-N 0 0 446.555 3.558 3 0 IHAFRN COc1ccc(CNC(=O)[C@@H]2Cc3c(nccc3-c3cccc(C(C)=O)c3)O2)cc1OC ZINC000061906597 563148665 /nfs/dbraw/zinc/14/86/65/563148665.db2.gz NRYSUSPUHYPGPX-QHCPKHFHSA-N 0 0 432.476 3.588 3 0 IHAFRN O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 ZINC000061927704 563150201 /nfs/dbraw/zinc/15/02/01/563150201.db2.gz PJCZVNMXOLFQPI-OAQYLSRUSA-N 0 0 439.537 3.662 3 0 IHAFRN O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 ZINC000061927507 563150207 /nfs/dbraw/zinc/15/02/07/563150207.db2.gz XFOWTRXREZGZHB-KRWDZBQOSA-N 0 0 449.529 3.721 3 0 IHAFRN O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)on1 ZINC000061929448 563150471 /nfs/dbraw/zinc/15/04/71/563150471.db2.gz LRVZWZDGYUTNGH-INIZCTEOSA-N 0 0 425.485 3.942 3 0 IHAFRN O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)on1 ZINC000061929446 563150505 /nfs/dbraw/zinc/15/05/05/563150505.db2.gz LRVZWZDGYUTNGH-MRXNPFEDSA-N 0 0 425.485 3.942 3 0 IHAFRN COc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc1 ZINC000061930752 563150678 /nfs/dbraw/zinc/15/06/78/563150678.db2.gz XOZPAMLXDNHJBU-GOSISDBHSA-N 0 0 437.471 3.772 3 0 IHAFRN COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@@H]3Cc1ccc(O)cc1 ZINC000061931315 563150762 /nfs/dbraw/zinc/15/07/62/563150762.db2.gz UGZGKJWKLKJHRX-HXUWFJFHSA-N 0 0 447.878 3.781 3 0 IHAFRN COc1cc(NCCCn2cnc3c2ncnc3OCc2ccccc2)cc(OC)c1OC ZINC000061936007 563150835 /nfs/dbraw/zinc/15/08/35/563150835.db2.gz VFOOATMHNYCTBB-UHFFFAOYSA-N 0 0 449.511 3.933 3 0 IHAFRN C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 ZINC000061949413 563151725 /nfs/dbraw/zinc/15/17/25/563151725.db2.gz ZJFTYTYJQFBXBC-IQMDFIRISA-N 0 0 428.488 3.756 3 0 IHAFRN Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1 ZINC000064527232 563154484 /nfs/dbraw/zinc/15/44/84/563154484.db2.gz LPFXKFRCAYCTBG-UHFFFAOYSA-N 0 0 426.355 3.948 1 0 IHAFRN O=C(c1c2ccccc2n(-c2ccccc2)c1Oc1ccccc1)N1CCN[C@@H](CO)C1 ZINC000064526697 563154397 /nfs/dbraw/zinc/15/43/97/563154397.db2.gz XETRMXLOEGTCKH-LJQANCHMSA-N 0 0 427.504 3.829 1 0 IHAFRN O=C(c1cc2c(ncnc2Nc2ccc(OC(F)(F)F)cc2)s1)N1CCC(O)CC1 ZINC000064548400 563155445 /nfs/dbraw/zinc/15/54/45/563155445.db2.gz ZUOPGMKNZDWSIV-UHFFFAOYSA-N 0 0 438.431 3.930 1 0 IHAFRN O=C(c1ccc(F)c([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1)N1CCOCC1 ZINC000072102865 563162779 /nfs/dbraw/zinc/16/27/79/563162779.db2.gz ITRIDPPZZUXLFW-QHCPKHFHSA-N 0 0 426.875 3.631 1 0 IHAFRN NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccccc1Cl ZINC000072173572 563165223 /nfs/dbraw/zinc/16/52/23/563165223.db2.gz LDTVDHNQFCJUJM-VMPITWQZSA-N 0 0 426.641 3.695 1 0 IHAFRN CCc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N ZINC000072175188 563165296 /nfs/dbraw/zinc/16/52/96/563165296.db2.gz PNXCLBIFIIPSDF-UHFFFAOYSA-N 0 0 444.539 3.961 1 0 IHAFRN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccccc2F)cc1 ZINC000072176994 563165876 /nfs/dbraw/zinc/16/58/76/563165876.db2.gz OEHRLBDRTYCNHM-SFHVURJKSA-N 0 0 428.489 3.826 1 0 IHAFRN O=S(=O)(Cc1ccccc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072186533 563168295 /nfs/dbraw/zinc/16/82/95/563168295.db2.gz XUWAYXHVDPVAEJ-HSZRJFAPSA-N 0 0 441.984 3.972 1 0 IHAFRN O=C(C1CCCC1)N1C[C@@H]2c3c(c4ccccc4n3Cc3ccccc3)CCN2C(=O)C1=O ZINC000073170033 563169837 /nfs/dbraw/zinc/16/98/37/563169837.db2.gz VDFYHPOLPGXEBC-HSZRJFAPSA-N 0 0 441.531 3.674 1 0 IHAFRN CC(=O)N1CCC(Cn2c3ccc(S(=O)(=O)CC4CC4)cc3nc2C(C)(C)C)CC1 ZINC000082155094 563173512 /nfs/dbraw/zinc/17/35/12/563173512.db2.gz LAWMMCAFBSZWCM-UHFFFAOYSA-N 0 0 431.602 3.776 1 0 IHAFRN CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1 ZINC000084635933 563174760 /nfs/dbraw/zinc/17/47/60/563174760.db2.gz JJTODBVNBRXJDQ-QFIPXVFZSA-N 0 0 427.497 3.887 1 0 IHAFRN Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1 ZINC000084741933 563179202 /nfs/dbraw/zinc/17/92/02/563179202.db2.gz CVZNEBIFDUSESP-UHFFFAOYSA-N 0 0 433.842 3.574 1 0 IHAFRN O=C(Nc1ccc(F)cc1)[C@H](CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000095570585 563184318 /nfs/dbraw/zinc/18/43/18/563184318.db2.gz GXYYHCIBJITKNL-QFIPXVFZSA-N 0 0 435.499 3.817 3 0 IHAFRN O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 ZINC000095576198 563185951 /nfs/dbraw/zinc/18/59/51/563185951.db2.gz GTWOHZJMQWACQH-NRFANRHFSA-N 0 0 440.540 3.924 1 0 IHAFRN COc1c2cc(Cl)ccc2oc1C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 ZINC000095577629 563186384 /nfs/dbraw/zinc/18/63/84/563186384.db2.gz OIRQDWMLNIFQQH-AZUAARDMSA-N 0 0 425.916 3.925 1 0 IHAFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000095584090 563188553 /nfs/dbraw/zinc/18/85/53/563188553.db2.gz FJAAWVMHLYYWAT-UHFFFAOYSA-N 0 0 444.019 3.707 1 0 IHAFRN COc1cc2c(c(OC)c1OC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2 ZINC000095591089 563190203 /nfs/dbraw/zinc/19/02/03/563190203.db2.gz LKORBOIAPNIGPP-UHFFFAOYSA-N 0 0 434.496 3.626 1 0 IHAFRN O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1cn(Cc2ccccc2)nn1 ZINC000095596697 563191631 /nfs/dbraw/zinc/19/16/31/563191631.db2.gz YPORBHFEZSCBQZ-UHFFFAOYSA-N 0 0 435.491 3.886 1 0 IHAFRN CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1Cl)c1ccccc1O2 ZINC000095598162 563192031 /nfs/dbraw/zinc/19/20/31/563192031.db2.gz GAQZHAHZCUXJET-UHFFFAOYSA-N 0 0 441.959 3.626 1 0 IHAFRN O=C(c1ccc(F)cc1)N1[C@H]2CN(C(=O)c3ccccc3F)c3ccccc3[C@H]2[C@H]1CO ZINC000095600307 563192579 /nfs/dbraw/zinc/19/25/79/563192579.db2.gz OFPKGZSVQCTKNW-YTFSRNRJSA-N 0 0 434.442 3.594 1 0 IHAFRN Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCc1ccc(O)cc1 ZINC000095601651 563192881 /nfs/dbraw/zinc/19/28/81/563192881.db2.gz QMNJUMWHJCRTNQ-HSZRJFAPSA-N 0 0 425.492 3.773 3 0 IHAFRN Cn1ncc2c1cccc2CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O ZINC000096173146 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CC(C)c1c(-c2nnco2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12 ZINC000029127780 563075003 /nfs/dbraw/zinc/07/50/03/563075003.db2.gz SFRSGGPEGXPGFO-UHFFFAOYSA-N 0 0 439.426 3.817 1 0 IHAFRN C[NH+](C)C[C@@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)[O-] ZINC000029486787 563081356 /nfs/dbraw/zinc/08/13/56/563081356.db2.gz LMCRNNXUEWLIIY-FQEVSTJZSA-N 0 0 433.932 3.842 1 0 IHAFRN C[NH+](C)C[C@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)[O-] ZINC000029486790 563081399 /nfs/dbraw/zinc/08/13/99/563081399.db2.gz LMCRNNXUEWLIIY-HXUWFJFHSA-N 0 0 433.932 3.842 1 0 IHAFRN CC[NH2+]C[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000032016805 563084020 /nfs/dbraw/zinc/08/40/20/563084020.db2.gz DGBVNFMNBNAVDR-CYBMUJFWSA-N 0 0 445.441 3.542 1 0 IHAFRN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000034661951 563086901 /nfs/dbraw/zinc/08/69/01/563086901.db2.gz JWLDUQSVTYTOCR-UHFFFAOYSA-N 0 0 440.883 3.570 1 0 IHAFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3)c3ccccc32)CC1 ZINC000036188218 563091854 /nfs/dbraw/zinc/09/18/54/563091854.db2.gz ZIMDNWHAJYFSOW-UHFFFAOYSA-N 0 0 446.942 3.857 1 0 IHAFRN COc1cc(C=Cc2ccc(OC)c(NC(=O)OCCN3CCOCC3)c2)cc(OC)c1 ZINC000040392120 563099885 /nfs/dbraw/zinc/09/98/85/563099885.db2.gz UXWOZMIAIAGKNL-PLNGDYQASA-N 0 0 442.512 3.764 1 0 IHAFRN CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O ZINC000040405092 563101221 /nfs/dbraw/zinc/10/12/21/563101221.db2.gz XHHVPDFARZOHCV-UHFFFAOYSA-N 0 0 432.480 3.854 1 0 IHAFRN C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 ZINC000040423989 563102905 /nfs/dbraw/zinc/10/29/05/563102905.db2.gz FPFNMMWHYYWULG-AWEZNQCLSA-N 0 0 427.353 3.630 1 0 IHAFRN O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000040872622 563109026 /nfs/dbraw/zinc/10/90/26/563109026.db2.gz MLMQMUQOOFSKQS-UHFFFAOYSA-N 0 0 437.323 3.882 1 0 IHAFRN CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc(OC)cc1 ZINC000040873186 563109113 /nfs/dbraw/zinc/10/91/13/563109113.db2.gz UWRCHTZWYSAPHF-VQTJNVASSA-N 0 0 435.549 3.647 1 0 IHAFRN CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C)c1 ZINC000040915485 563111345 /nfs/dbraw/zinc/11/13/45/563111345.db2.gz RFAYXQFVEIFYCF-LOSJGSFVSA-N 0 0 444.531 3.584 1 0 IHAFRN CC(C)(C)C(=O)CN(CCNc1ccnc2cc(Cl)ccc21)C(=O)c1cnccn1 ZINC000043018561 563117034 /nfs/dbraw/zinc/11/70/34/563117034.db2.gz RZYMAOWQPVRYPZ-UHFFFAOYSA-N 0 0 425.920 3.848 1 0 IHAFRN COc1ccc([C@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1 ZINC000045188410 563123124 /nfs/dbraw/zinc/12/31/24/563123124.db2.gz PFUDKNGOYHRVNW-AREMUKBSSA-N 0 0 431.536 3.541 1 0 IHAFRN CCCc1[nH]c(=O)c(-c2csc(CS(=O)(=O)c3ccccc3)n2)cc1C(=O)OCC ZINC000045245380 563126496 /nfs/dbraw/zinc/12/64/96/563126496.db2.gz PXUGMWMLQCLZNB-UHFFFAOYSA-N 0 0 446.550 3.602 1 0 IHAFRN CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1 ZINC000045261692 563127846 /nfs/dbraw/zinc/12/78/46/563127846.db2.gz NCGKZLDBMHCUQN-LJQANCHMSA-N 0 0 431.496 3.752 1 0 IHAFRN Cc1cccc(COc2cc(NC(=O)Cc3ccccn3)ccc2N(C)S(C)(=O)=O)c1 ZINC000045317530 563129973 /nfs/dbraw/zinc/12/99/73/563129973.db2.gz RBRVIWNBHOEVRJ-UHFFFAOYSA-N 0 0 439.537 3.546 1 0 IHAFRN C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@@H]5[C@]6(C[C@@]46C[C@@H](O)[C@]3(C)[C@H]21)CCC(=O)C5(C)C ZINC000049867285 563140423 /nfs/dbraw/zinc/14/04/23/563140423.db2.gz VOQMBAJQSRMTML-CMXOSDEXSA-N 0 0 444.612 3.888 1 0 IHAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1 ZINC000053046120 563140907 /nfs/dbraw/zinc/14/09/07/563140907.db2.gz GHSIPNWAVPZPAC-UHFFFAOYSA-N 0 0 438.616 3.690 1 0 IHAFRN NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 ZINC000061904183 563148090 /nfs/dbraw/zinc/14/80/90/563148090.db2.gz BLACNFJOCFZJHH-SFHVURJKSA-N 0 0 427.382 3.809 3 0 IHAFRN CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O ZINC000061908834 563149047 /nfs/dbraw/zinc/14/90/47/563149047.db2.gz IYBKYBPIBVZWGB-UHFFFAOYSA-N 0 0 430.913 3.775 3 0 IHAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1 ZINC000061920957 563149122 /nfs/dbraw/zinc/14/91/22/563149122.db2.gz SLVABULPKPOADH-HXUWFJFHSA-N 0 0 429.605 3.927 3 0 IHAFRN C[C@@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(Cl)cc1Cl ZINC000061925542 563149751 /nfs/dbraw/zinc/14/97/51/563149751.db2.gz WNWCIPRFGAZPKD-NRFANRHFSA-N 0 0 435.307 3.572 3 0 IHAFRN Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1 ZINC000061925803 563149817 /nfs/dbraw/zinc/14/98/17/563149817.db2.gz NAMSGRXORZILOY-IBGZPJMESA-N 0 0 425.838 3.983 3 0 IHAFRN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 ZINC000061926852 563150034 /nfs/dbraw/zinc/15/00/34/563150034.db2.gz SUNQIBGQNXLPCM-ARFHVFGLSA-N 0 0 438.427 3.751 3 0 IHAFRN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)cc1 ZINC000061926910 563150050 /nfs/dbraw/zinc/15/00/50/563150050.db2.gz PUGGBSUTQRZINM-DEOSSOPVSA-N 0 0 437.446 3.995 3 0 IHAFRN CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 ZINC000061926971 563150051 /nfs/dbraw/zinc/15/00/51/563150051.db2.gz ALOJKXYFDDWLQT-SFHVURJKSA-N 0 0 432.480 3.905 3 0 IHAFRN COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@H]3Cc1ccc(O)cc1 ZINC000061931313 563150733 /nfs/dbraw/zinc/15/07/33/563150733.db2.gz UGZGKJWKLKJHRX-FQEVSTJZSA-N 0 0 447.878 3.781 3 0 IHAFRN COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC ZINC000061936059 563150865 /nfs/dbraw/zinc/15/08/65/563150865.db2.gz ZGNNKSSMASPRJP-UHFFFAOYSA-N 0 0 439.516 3.675 3 0 IHAFRN COc1ccc(CNS(=O)(=O)c2ccc(N3CCCC3)cc2Br)cc1 ZINC000061944704 563150992 /nfs/dbraw/zinc/15/09/92/563150992.db2.gz BWLMUTJSKAHKOU-UHFFFAOYSA-N 0 0 425.348 3.536 3 0 IHAFRN COc1ccc([C@H]2CC(c3cccc(OC)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000061948876 563151731 /nfs/dbraw/zinc/15/17/31/563151731.db2.gz ZZMKNPKZBXVRFI-HSZRJFAPSA-N 0 0 437.521 3.707 3 0 IHAFRN CCn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CCN(C)CC3)ccc21 ZINC000064447716 563153318 /nfs/dbraw/zinc/15/33/18/563153318.db2.gz DJLSZUUSOUQLPO-UHFFFAOYSA-N 0 0 434.565 3.794 1 0 IHAFRN COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccc(C)cc5)CC4)nn3)c2c1 ZINC000064510409 563153974 /nfs/dbraw/zinc/15/39/74/563153974.db2.gz BRMGJGNPZMNNCR-UHFFFAOYSA-N 0 0 428.540 3.763 1 0 IHAFRN Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1 ZINC000064513912 563154241 /nfs/dbraw/zinc/15/42/41/563154241.db2.gz QBWKPGNFQQJGFY-QLFBSQMISA-N 0 0 438.561 3.798 1 0 in-vitro IHAFRN O=C(c1c2ccccc2n(-c2ccccc2)c1Oc1ccccc1)N1CCN[C@H](CO)C1 ZINC000064526695 563154394 /nfs/dbraw/zinc/15/43/94/563154394.db2.gz XETRMXLOEGTCKH-IBGZPJMESA-N 0 0 427.504 3.829 1 0 IHAFRN COCCCNC(=O)CCn1ccc2c1ncnc2Nc1ccc(OC(F)(F)F)cc1 ZINC000064528121 563154767 /nfs/dbraw/zinc/15/47/67/563154767.db2.gz QZMKFYYJKDNZTG-UHFFFAOYSA-N 0 0 437.422 3.616 1 0 IHAFRN O=C1c2cc(OCCN3CCOCC3)ccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000064541186 563155426 /nfs/dbraw/zinc/15/54/26/563155426.db2.gz DLYUKUIRHGKCIK-UHFFFAOYSA-N 0 0 442.515 3.794 1 0 IHAFRN CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 ZINC000064559949 563156247 /nfs/dbraw/zinc/15/62/47/563156247.db2.gz AHVAIISSPLDTEQ-UHFFFAOYSA-N 0 0 447.474 3.623 1 0 IHAFRN COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c(OC)c1 ZINC000066136259 563159443 /nfs/dbraw/zinc/15/94/43/563159443.db2.gz HEBJWNVCPHWVAO-UHFFFAOYSA-N 0 0 446.459 3.985 1 0 IHAFRN C[C@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066156756 563159651 /nfs/dbraw/zinc/15/96/51/563159651.db2.gz MLWMWKMYRSHCPJ-SFHVURJKSA-N 0 0 449.576 3.762 1 0 IHAFRN COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1 ZINC000066252242 563160057 /nfs/dbraw/zinc/16/00/57/563160057.db2.gz SNCZYXZHAAXLAZ-GFCCVEGCSA-N 0 0 440.447 3.549 1 0 IHAFRN CCCn1cc2c(n1)nc(NC(=O)Nc1ccc3c(c1)COC3)n1nc(-c3ccco3)nc21 ZINC000066258391 563160281 /nfs/dbraw/zinc/16/02/81/563160281.db2.gz HSMGMFJSVWNDRI-UHFFFAOYSA-N 0 0 444.455 3.818 1 0 IHAFRN O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@H]1O ZINC000072139763 563164458 /nfs/dbraw/zinc/16/44/58/563164458.db2.gz CGKHAKNUNHIBMG-PWRODBHTSA-N 0 0 449.378 3.683 1 0 IHAFRN Cc1c(C(=O)c2cccn2C)cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c12 ZINC000072178954 563166355 /nfs/dbraw/zinc/16/63/55/563166355.db2.gz JQFSDNCYTOSPLA-UHFFFAOYSA-N 0 0 428.496 3.551 1 0 IHAFRN CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1 ZINC000073161518 563169518 /nfs/dbraw/zinc/16/95/18/563169518.db2.gz IHWICBGBVYNESR-UHFFFAOYSA-N 0 0 449.413 3.884 1 0 IHAFRN O=C(O[C@@H]1CCCC[C@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000073199817 563170279 /nfs/dbraw/zinc/17/02/79/563170279.db2.gz RBIHDOWZSOPZCE-JWQCQUIFSA-N 0 0 445.567 3.941 1 0 IHAFRN O=C(N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCC[C@@H](O)C1 ZINC000073277490 563171732 /nfs/dbraw/zinc/17/17/32/563171732.db2.gz WVPBYOYZSBHJLJ-APWZRJJASA-N 0 0 436.339 3.755 1 0 IHAFRN O=C1NCc2c1cccc2Oc1ccc(Nc2ncnc3ccn(CCO)c32)cc1Cl ZINC000084669886 563175130 /nfs/dbraw/zinc/17/51/30/563175130.db2.gz LXVWRCNPCFIKGD-UHFFFAOYSA-N 0 0 435.871 3.856 1 0 IHAFRN O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc32)C1 ZINC000084713925 563177910 /nfs/dbraw/zinc/17/79/10/563177910.db2.gz OVBRVYHGBQUXHR-IEBWSBKVSA-N 0 0 442.926 3.822 1 0 IHAFRN COc1cc(N2CCC(O)CC2)ccc1-c1nc2c([nH]1)c(C)nn(C1CCCCC1)c2=O ZINC000095554910 563181249 /nfs/dbraw/zinc/18/12/49/563181249.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N 0 0 437.544 3.570 1 0 IHAFRN O=C(Nc1ccc(Nc2ncnc3[nH]cnc32)cc1)c1cccn(-c2cccc(F)c2)c1=O ZINC000095602139 563193079 /nfs/dbraw/zinc/19/30/79/563193079.db2.gz HFONFGGWUOXEJB-UHFFFAOYSA-N 0 0 441.426 3.639 1 0 IHAFRN CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 ZINC000095604657 563193813 /nfs/dbraw/zinc/19/38/13/563193813.db2.gz OSSVKEQSDLKPSA-KOSHJBKYSA-N 0 0 428.529 3.648 3 0 IHAFRN Cc1noc(C)c1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1 ZINC000095605806 563194157 /nfs/dbraw/zinc/19/41/57/563194157.db2.gz CGSVYSZSZILCSK-UHFFFAOYSA-N 0 0 432.440 3.727 1 0 IHAFRN Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 ZINC000096271668 563196753 /nfs/dbraw/zinc/19/67/53/563196753.db2.gz JQHCYQUHJQOVNX-UHFFFAOYSA-N 0 0 436.482 3.552 1 0 IHAFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12C[C@@H](O)[C@@H](C)CO2 ZINC000118936865 571845000 /nfs/dbraw/zinc/84/50/00/571845000.db2.gz MHNJMWLWHYJLNF-CSVINCKTSA-N 0 0 446.628 3.656 1 0 endogenous,in-man IHAFRN C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118936867 571845112 /nfs/dbraw/zinc/84/51/12/571845112.db2.gz AEDBOXCTQDATMF-QDTCYPAYSA-N 0 0 446.628 3.944 1 0 endogenous,in-man IHAFRN COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(CC[C@]4(O)C(C)(C)C(=O)CC[C@]14C)O3)COC2=O ZINC000013374494 574413223 /nfs/dbraw/zinc/41/32/23/574413223.db2.gz XTSSAALSNSPVIH-IDIKSIESSA-N 0 0 428.525 3.904 1 0 endogenous,in-man IHAFRN