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(C)[C@H](O)CC[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C ZINC000038968960 291364150 /nfs/dbraw/zinc/36/41/50/291364150.db2.gz HOUIWALHPPJDOP-YKJDISKGSA-N 0 0 432.557 3.836 1 30 biogenic,in-vitro IHEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1 ZINC000257440391 560041752 /nfs/dbraw/zinc/04/17/52/560041752.db2.gz HWSQVPGTQUYLEQ-HFAFEPJISA-N 0 0 432.900 3.660 1 30 biogenic,in-vitro IHEFRN C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@@H]21 ZINC000008681852 562961708 /nfs/dbraw/zinc/96/17/08/562961708.db2.gz SDQGXNQDYJJFFE-VOPGXNNHSA-N 0 0 442.508 3.540 1 30 IHEFRN N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O ZINC000013473923 562988577 /nfs/dbraw/zinc/98/85/77/562988577.db2.gz VWNBOOIWICWEPL-BJKOFHAPSA-N 0 0 439.519 3.677 1 30 IHEFRN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C(=O)C1 ZINC000013718877 563001279 /nfs/dbraw/zinc/00/12/79/563001279.db2.gz JDVFRILTDRTRAT-WPWMEQJKSA-N 0 0 441.616 3.619 1 30 IHEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC2CCCCC2)C(=O)NO)cc1 ZINC000013764152 563005541 /nfs/dbraw/zinc/00/55/41/563005541.db2.gz MGXAKMSSIVSBNL-JOCHJYFZSA-N 0 0 446.569 3.731 1 30 IHEFRN N#C[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1 ZINC000015924812 563018425 /nfs/dbraw/zinc/01/84/25/563018425.db2.gz MCMNFCYAYMWSHI-ZIFCJYIRSA-N 0 0 431.311 3.698 3 30 IHEFRN COc1cc2c(cc1OC)[C@H]1c3ccccc3[C@@](C#N)(C2)N(C(=O)c2ccccc2)[C@H]1O ZINC000017193800 563021559 /nfs/dbraw/zinc/02/15/59/563021559.db2.gz CINWENVJZDGYQE-AFESJLNVSA-N 0 0 426.472 3.585 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)c5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026177345 563029547 /nfs/dbraw/zinc/02/95/47/563029547.db2.gz JLGXJFOVYGZOKQ-MYFYHMKUSA-N 0 0 449.016 3.804 1 30 IHEFRN O=C(NO)[C@H](CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026822234 563036892 /nfs/dbraw/zinc/03/68/92/563036892.db2.gz YMFBAKCSKQKFMX-OAQYLSRUSA-N 0 0 429.476 3.654 1 30 IHEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1 ZINC000027099825 563039541 /nfs/dbraw/zinc/03/95/41/563039541.db2.gz ZVFJPOKDCLPATG-UHFFFAOYSA-N 0 0 440.521 3.827 1 30 IHEFRN CC(C)=CC[C@H](OC(=O)COCc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000028770178 563064424 /nfs/dbraw/zinc/06/44/24/563064424.db2.gz YXCAYIMMEDEPOE-NRFANRHFSA-N 0 0 436.460 3.888 1 30 IHEFRN COc1cc2c(cc1OCCCN1CCOCC1)Cc1c(-c3ccc(C#N)cc3)n[nH]c1-2 ZINC000028954431 563070072 /nfs/dbraw/zinc/07/00/72/563070072.db2.gz VSCASMLRSQQEQP-UHFFFAOYSA-N 0 0 430.508 3.629 1 30 in-vitro IHEFRN CC(C)C[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@H](O)CS ZINC000034801703 563087410 /nfs/dbraw/zinc/08/74/10/563087410.db2.gz SURPMIPINKUUFC-RJGXRXQPSA-N 0 0 448.673 3.754 1 30 IHEFRN CC(C)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(I)cc1Cl ZINC000034802640 563087691 /nfs/dbraw/zinc/08/76/91/563087691.db2.gz FQOBLOHRHRCTMT-UHFFFAOYSA-N 0 0 436.706 3.552 1 30 IHEFRN C#Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O ZINC000036478555 563095596 /nfs/dbraw/zinc/09/55/96/563095596.db2.gz FVAUGZWKAVTTDW-UHFFFAOYSA-N 0 0 430.545 3.725 1 30 IHEFRN Cn1c(Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O ZINC000040875960 563109441 /nfs/dbraw/zinc/10/94/41/563109441.db2.gz UWMUACHBPAPWQB-UHFFFAOYSA-N 0 0 437.656 3.918 1 30 in-vivo IHEFRN C#CCOc1ccc(CCNC(=O)[C@@H](OC(=O)OC)c2ccc(Cl)cc2)cc1OC ZINC000043024282 563117376 /nfs/dbraw/zinc/11/73/76/563117376.db2.gz NRRDXTGKNIKFOL-FQEVSTJZSA-N 0 0 431.872 3.544 1 30 IHEFRN COc1c2cc(C(C)(C)[C@@H]3CO3)c(=O)oc2c(C(C)(C)[C@@H]2CO2)c2c1[C@@H]1O[C@@H]1C(C)(C)O2 ZINC000043066474 563117950 /nfs/dbraw/zinc/11/79/50/563117950.db2.gz QHXWCHTWPDTCHL-FJAKRLOMSA-N 0 0 442.508 3.765 1 30 IHEFRN COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C[C@@H](O)[C@H](c1cc(O)cc(O)c1)O2 ZINC000043071553 563118152 /nfs/dbraw/zinc/11/81/52/563118152.db2.gz BARBUPBDCQNXQJ-BXDPLHIOSA-N 0 0 434.444 3.745 1 30 IHEFRN COCCCn1c(CN2c3ccccc3/C(=N\OC[C@H]3CCCO3)C2=O)nc2ccccc21 ZINC000043120198 563118822 /nfs/dbraw/zinc/11/88/22/563118822.db2.gz BCHBNDZKQBESBI-BDXFJIPASA-N 0 0 448.523 3.519 1 30 IHEFRN CCCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043706520 563121241 /nfs/dbraw/zinc/12/12/41/563121241.db2.gz SAKRKLPWMISAPC-DYESRHJHSA-N 0 0 443.560 3.998 1 30 IHEFRN C[C@@]12CC[C@H]3[C@]4(C)CCC[C@]3(COC4=O)[C@H]1CC[C@](C)(O)[C@H]2CC1=CC(=O)C=CC1=O ZINC000044280178 563121804 /nfs/dbraw/zinc/12/18/04/563121804.db2.gz VKVSSUJFHYCONL-VRRJBYJJSA-N 0 0 426.553 3.938 1 30 IHEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)C(=C)CC[C@H]2OC(C)=O ZINC000045505719 563134827 /nfs/dbraw/zinc/13/48/27/563134827.db2.gz HBACNRRRDOBEOJ-VOHCSVJJSA-N 0 0 434.529 3.796 1 30 IHEFRN CCCCOCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]21CO1 ZINC000058592238 563145593 /nfs/dbraw/zinc/14/55/93/563145593.db2.gz WAXMRUZAUGTCEZ-GLUARIRHSA-N 0 0 438.561 3.996 1 30 IHEFRN COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000059511392 563146633 /nfs/dbraw/zinc/14/66/33/563146633.db2.gz LTVIGJUDBNCHPV-UHFFFAOYSA-N 0 0 443.906 3.684 1 30 in-vitro IHEFRN N#Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1 ZINC000061904668 563148127 /nfs/dbraw/zinc/14/81/27/563148127.db2.gz INUUFOBYZDVXAK-IBGZPJMESA-N 0 0 444.447 3.895 3 30 IHEFRN COc1cc(-c2nnc3n2CCCN3Cc2ccc(C#N)cc2)ccc1-n1cnc(C)c1 ZINC000066103409 563158563 /nfs/dbraw/zinc/15/85/63/563158563.db2.gz PHOWVDRDCYKDMY-UHFFFAOYSA-N 0 0 425.496 3.730 1 30 IHEFRN C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@]2(CC=C(C)C)c4ccc(O)cc4O[C@]2(O)C3=O)O1 ZINC000071319379 563162261 /nfs/dbraw/zinc/16/22/61/563162261.db2.gz HUMOTOGWFSSVMP-PISWEHOVSA-N 0 0 436.460 3.885 1 30 in-vitro IHEFRN Cc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C#N)cc2)[nH]c1=O ZINC000072176472 563165703 /nfs/dbraw/zinc/16/57/03/563165703.db2.gz REOUMYZAAXVJEM-UHFFFAOYSA-N 0 0 430.533 3.878 1 30 IHEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC/C(=N\[C@@H]5CCNNC5=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000073196058 563169916 /nfs/dbraw/zinc/16/99/16/563169916.db2.gz YMDJHKGPZCXOCU-KNGJFTMCSA-N 0 0 429.605 3.795 1 30 IHEFRN CCOC(=O)[C@@H](CS)NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1 ZINC000095552568 563180863 /nfs/dbraw/zinc/18/08/63/563180863.db2.gz GHUILFMKBBHMSO-LJQANCHMSA-N 0 0 443.956 3.843 1 30 IHEFRN COc1ccc(/C=C(/C(=O)N2CCc3ccc(C(=O)NO)cc3C2)c2ccccc2)cc1 ZINC000095574727 563185469 /nfs/dbraw/zinc/18/54/69/563185469.db2.gz LFTYIPOOWMWNLH-BUVRLJJBSA-N 0 0 428.488 3.940 1 30 IHEFRN C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2cccc3ccccc32)C1=O ZINC000095598809 563192253 /nfs/dbraw/zinc/19/22/53/563192253.db2.gz OFXKKCWMLXOIMS-ZBLYBZFDSA-N 0 0 444.531 3.555 3 30 IHEFRN COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2Cc2nccs2)[C@H](CO)N3)cc1 ZINC000095664412 563194378 /nfs/dbraw/zinc/19/43/78/563194378.db2.gz CKGJMKHAFYHJJS-JHMXWDHMSA-N 0 0 431.561 3.901 1 30 IHEFRN Cc1ccccc1S(=O)(=O)N1[C@@H](CO)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H]1C#N ZINC000095869179 563194674 /nfs/dbraw/zinc/19/46/74/563194674.db2.gz JMQYCMCUZBKZPA-CUYJMHBOSA-N 0 0 434.561 3.578 1 30 IHEFRN N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1 ZINC000096173471 563195905 /nfs/dbraw/zinc/19/59/05/563195905.db2.gz PWNHYYNPMDGJIU-UHFFFAOYSA-N 0 0 443.555 3.727 1 30 IHEFRN COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/c4ccc([N+](=O)[O-])n4C)S3)n2)cc1 ZINC000098082403 563200552 /nfs/dbraw/zinc/20/05/52/563200552.db2.gz OEGOOEQXQDBJAB-DHDCSXOGSA-N 0 0 441.494 3.957 1 30 IHEFRN COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(CCC#N)c2=O)cc1 ZINC000004238288 562942840 /nfs/dbraw/zinc/94/28/40/562942840.db2.gz NGDZJXLIOJNNRM-UHFFFAOYSA-N 0 0 428.452 3.528 1 30 IHEFRN Cn1cc(-c2nc3cnc(OCc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21 ZINC000004238653 562942912 /nfs/dbraw/zinc/94/29/12/562942912.db2.gz UVWYGZNFWLZUNY-UHFFFAOYSA-N 0 0 436.475 3.838 1 30 IHEFRN CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C2=CO1 ZINC000008860712 562965430 /nfs/dbraw/zinc/96/54/30/562965430.db2.gz XRQDESMBFVDGMJ-DEOSSOPVSA-N 0 0 445.512 3.660 3 30 IHEFRN CN(C)S(=O)(=O)Nc1ccc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc1 ZINC000013589559 562996390 /nfs/dbraw/zinc/99/63/90/562996390.db2.gz IQWFICKQCAWQJN-UHFFFAOYSA-N 0 0 434.631 3.778 1 30 IHEFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1 ZINC000014972191 563016623 /nfs/dbraw/zinc/01/66/23/563016623.db2.gz ASGHMQMKSKMSAX-YADHBBJMSA-N 0 0 446.551 3.548 1 30 IHEFRN CCOC(=O)N1c2ccccc2C(=O)C[C@H]1C#C/C=C\C#CCS(=O)(=O)c1ccccc1 ZINC000026273325 563030458 /nfs/dbraw/zinc/03/04/58/563030458.db2.gz NGWOZBZFHYBUDN-HZQHCPKGSA-N 0 0 447.512 3.641 1 30 IHEFRN NC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NC(=O)c2cccc(Cl)c2)cc1 ZINC000027101712 563039676 /nfs/dbraw/zinc/03/96/76/563039676.db2.gz ALTIJCRICLCFNB-UHFFFAOYSA-N 0 0 438.846 3.616 1 30 IHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccccc1 ZINC000028866422 563067231 /nfs/dbraw/zinc/06/72/31/563067231.db2.gz MTWGZXODJPNVJH-OAHLLOKOSA-N 0 0 425.707 3.523 1 30 IHEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC ZINC000029128895 563075269 /nfs/dbraw/zinc/07/52/69/563075269.db2.gz UBYBLIILTZTSFV-JOCHJYFZSA-N 0 0 437.544 3.582 1 30 IHEFRN CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@@H](O)CS ZINC000034801706 563087415 /nfs/dbraw/zinc/08/74/15/563087415.db2.gz SURPMIPINKUUFC-VJBWXMMDSA-N 0 0 448.673 3.754 1 30 IHEFRN COc1cc2ncn(-c3cc(OCc4ccc(C(N)=O)cc4)c(C#N)s3)c2cc1OC ZINC000040752921 563106128 /nfs/dbraw/zinc/10/61/28/563106128.db2.gz KGBLKCGICNZWOS-UHFFFAOYSA-N 0 0 434.477 3.654 1 30 IHEFRN O=C1C[C@H](Cc2ccccc2C(F)(F)F)C(=O)N1OS(=O)(=O)/C=C/c1ccccc1 ZINC000040786178 563106709 /nfs/dbraw/zinc/10/67/09/563106709.db2.gz WIBWNXFPIDCMEQ-OFAQMXQXSA-N 0 0 439.411 3.555 1 30 IHEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1 ZINC000040936552 563112852 /nfs/dbraw/zinc/11/28/52/563112852.db2.gz XKNWOVTYYRBKSN-MYSJAJEPSA-N 0 0 438.572 3.712 1 30 IHEFRN COCCCn1c2cc(C(=O)N3CCCCC3)ccc2nc1NC(=O)c1cccc(C#N)c1 ZINC000064539322 563155078 /nfs/dbraw/zinc/15/50/78/563155078.db2.gz SNMRGFUBFCDLGG-UHFFFAOYSA-N 0 0 445.523 3.823 1 30 IHEFRN Cc1cc(C#Cc2cn([C@@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1 ZINC000068207741 563161286 /nfs/dbraw/zinc/16/12/86/563161286.db2.gz OMEHGLWRYGXEEV-HXUWFJFHSA-N 0 0 443.404 3.603 1 30 IHEFRN CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCC[NH+]2CCCC2)c1C ZINC000071334271 563162581 /nfs/dbraw/zinc/16/25/81/563162581.db2.gz VUKYBURGVROERF-XMMPIXPASA-N 0 0 425.529 3.865 1 30 IHEFRN O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)c2ccc3ccccc3c2)C1=O ZINC000073129664 563168644 /nfs/dbraw/zinc/16/86/44/563168644.db2.gz JHYNRTOWQBGWSF-AREMUKBSSA-N 0 0 447.494 3.979 1 30 IHEFRN CC(=O)C1=C(C)N(c2ccccc2)[C@@]2(O)C3=C(C(=O)C[C@]12Cl)C(=O)c1ccccc1C3=O ZINC000073333147 563172484 /nfs/dbraw/zinc/17/24/84/563172484.db2.gz SDEXRDSIOLKIPO-LOSJGSFVSA-N 0 0 447.874 3.867 1 30 IHEFRN COc1cccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581301 563187585 /nfs/dbraw/zinc/18/75/85/563187585.db2.gz XDLCIHHAULONSP-OAQYLSRUSA-N 0 0 443.551 3.985 1 30 IHEFRN O=C1C(=O)C(Br)=C2OC[C@H](n3cc(-c4ccc(F)cc4)nn3)c3cccc1c32 ZINC000096934596 563199386 /nfs/dbraw/zinc/19/93/86/563199386.db2.gz HWRGDXMTCDGWLK-HNNXBMFYSA-N 0 0 440.228 3.533 1 30 IHEFRN CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccc(F)cc1 ZINC000003797884 562938117 /nfs/dbraw/zinc/93/81/17/562938117.db2.gz JOTJZHLPBJPGBV-IERDGZPVSA-N 0 0 435.590 3.975 1 30 IHEFRN C[C@@]12CC[C@H]3[C@]4(C)[C@H](C[C@@H](O)[C@@]3(C)[C@]13O[C@@H]3C[C@H]2c1ccoc1)C(C)(C)[C@H](O)C[C@@H]4O ZINC000008681797 562961690 /nfs/dbraw/zinc/96/16/90/562961690.db2.gz BKVDVQYVPMCYQR-OFWUACEZSA-N 0 0 430.585 3.866 1 30 IHEFRN C=C(C)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O ZINC000013822106 563010090 /nfs/dbraw/zinc/01/00/90/563010090.db2.gz BSRQZDCQSDYEKJ-SQDRVSCESA-N 0 0 444.480 3.792 1 30 IHEFRN Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccc(Cl)cc2)c(N2CCOCC2)c1=O ZINC000017196008 563021592 /nfs/dbraw/zinc/02/15/92/563021592.db2.gz UHGATTVYMNGGBF-FMIVXFBMSA-N 0 0 435.911 3.833 1 30 IHEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cc(C)ccc2C(=O)NO)cc1 ZINC000026475566 563032128 /nfs/dbraw/zinc/03/21/28/563032128.db2.gz KQTIZOWWQVTBNZ-UHFFFAOYSA-N 0 0 426.494 3.518 1 30 IHEFRN O=C(NO)[C@H](CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026815896 563036759 /nfs/dbraw/zinc/03/67/59/563036759.db2.gz VVZTYGQJDUUATC-LJQANCHMSA-N 0 0 430.460 3.540 1 30 IHEFRN O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1)NO ZINC000028354770 563053281 /nfs/dbraw/zinc/05/32/81/563053281.db2.gz OJWGPCKWSZZFFY-UHFFFAOYSA-N 0 0 445.472 3.990 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccncc2)[C@@H](c2ccccc2)C1 ZINC000029129103 563075293 /nfs/dbraw/zinc/07/52/93/563075293.db2.gz MOOBLCMRFBVHKO-XMMPIXPASA-N 0 0 438.535 3.767 1 30 IHEFRN 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CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1 ZINC000040954597 563114460 /nfs/dbraw/zinc/11/44/60/563114460.db2.gz VFAOIGZBHFMFIU-XSKLMDGHSA-N 0 0 434.916 3.754 1 30 in-vitro IHEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC ZINC000040955941 563114661 /nfs/dbraw/zinc/11/46/61/563114661.db2.gz ZLQATYRCGGGMDV-JOCHJYFZSA-N 0 0 437.544 3.582 1 30 IHEFRN CC(=O)N=C1N=C(NC(C)=O)NC(C)(C)N1OCCCOc1ccc(Cl)c(Cl)c1 ZINC000045169014 563122662 /nfs/dbraw/zinc/12/26/62/563122662.db2.gz CDDWMBNXGQHHGE-UHFFFAOYSA-N 0 0 444.319 3.570 1 30 IHEFRN CCOC(=O)C1=CN(C2CC2)c2c(C)c(N3CCC4=C(C3)C(=O)CCS4)c(N)cc2C1 ZINC000049035592 563136294 /nfs/dbraw/zinc/13/62/94/563136294.db2.gz XMTCZCJMDWSLRD-UHFFFAOYSA-N 0 0 439.581 3.719 1 30 IHEFRN N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(Cc5c(Cl)cccc5Cl)c4n3)c2c1 ZINC000049792866 563139878 /nfs/dbraw/zinc/13/98/78/563139878.db2.gz GLGROCMJDUBCIY-UHFFFAOYSA-N 0 0 436.262 3.685 1 30 IHEFRN 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/nfs/dbraw/zinc/17/21/33/563172133.db2.gz OBRHNQSKNXIQNT-IPQOISQHSA-N 0 0 429.856 3.776 1 30 IHEFRN CCc1nc2ccc(Cc3ccc(C(=O)NO)cc3)cc2c(=O)n1CCc1ccccc1 ZINC000096934300 563199309 /nfs/dbraw/zinc/19/93/09/563199309.db2.gz VLBQAJZSHGGUBQ-UHFFFAOYSA-N 0 0 427.504 3.911 1 30 IHEFRN CC(C)C1=C[C@H]2[C@H]3C(=O)C(c4ccc(O)cc4)=C[C@@]3(c3ccc(O)cc3)[C@@H]1C(=O)[C@]2(C)O ZINC000034986073 291365287 /nfs/dbraw/zinc/36/52/87/291365287.db2.gz JFXFDPCYNPIOGQ-ROURDUCTSA-N 0 0 430.500 3.780 1 30 biogenic,in-vitro IHEFRN COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)cc1 ZINC000004301678 132271482 /nfs/dbraw/zinc/27/14/82/132271482.db2.gz NXWSKJRSTPWKEM-IIBYNOLFSA-N 0 0 436.537 3.913 3 30 aggregator IHEFRN N#Cc1cc2c(nc1SC[C@@H](O)CS(=O)(=O)Cc1ccc(Cl)cc1)CCCC2 ZINC000002501921 562928235 /nfs/dbraw/zinc/92/82/35/562928235.db2.gz IRWXGJNACQUMQT-GOSISDBHSA-N 0 0 436.986 3.553 3 30 IHEFRN C[C@@]12CC[C@@H]3[C@]4(C)[C@H](C[C@@H](O)[C@@]3(C)[C@]13O[C@@H]3C[C@H]2c1ccoc1)C(C)(C)[C@H](O)C[C@@H]4O ZINC000008681795 562961703 /nfs/dbraw/zinc/96/17/03/562961703.db2.gz BKVDVQYVPMCYQR-GXPHPDHSSA-N 0 0 430.585 3.866 1 30 IHEFRN C[C@]1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O ZINC000008860708 562965432 /nfs/dbraw/zinc/96/54/32/562965432.db2.gz ONCLLWHCLSDXTM-QHCPKHFHSA-N 0 0 432.819 3.556 3 30 IHEFRN CCCc1ccc2cc1CN1CCN(Cc3cncn3Cc3ccc(C#N)c(c3)O2)CC1=O ZINC000013589243 562996303 /nfs/dbraw/zinc/99/63/03/562996303.db2.gz YGJHSCAJBDJRFY-UHFFFAOYSA-N 0 0 441.535 3.706 1 30 IHEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1 ZINC000013740763 563003128 /nfs/dbraw/zinc/00/31/28/563003128.db2.gz MUWVVWNSKUNFLS-UHFFFAOYSA-N 0 0 442.544 3.863 1 30 IHEFRN COCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013817065 563009368 /nfs/dbraw/zinc/00/93/68/563009368.db2.gz AIYQITPOMQUJRM-HSZRJFAPSA-N 0 0 427.522 3.505 3 30 IHEFRN CC(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958299 563016003 /nfs/dbraw/zinc/01/60/03/563016003.db2.gz VJPQWVRODDGGFC-UHFFFAOYSA-N 0 0 430.852 3.546 1 30 IHEFRN CCOC(=O)N1c2ccccc2C(=O)C[C@@H]1C#C/C=C\C#CCS(=O)(=O)c1ccccc1 ZINC000026273321 563030454 /nfs/dbraw/zinc/03/04/54/563030454.db2.gz NGWOZBZFHYBUDN-XQQSMPNESA-N 0 0 447.512 3.641 1 30 IHEFRN Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccoc2)CC2CCCCC2)c1 ZINC000027202313 563040587 /nfs/dbraw/zinc/04/05/87/563040587.db2.gz UFUJMMSTFKNGQZ-UHFFFAOYSA-N 0 0 442.560 3.785 1 30 IHEFRN CC[C@@H](C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027431807 563042362 /nfs/dbraw/zinc/04/23/62/563042362.db2.gz ZBTGGZNSFPJDHD-PERKRYKHSA-N 0 0 436.581 3.795 1 30 IHEFRN O=C(N[C@@H](C(=O)OCCCS)c1cccc2ccccc21)[C@@H]1COc2ccccc2O1 ZINC000027714275 563045644 /nfs/dbraw/zinc/04/56/44/563045644.db2.gz MBRLKESPKYEJER-FCHUYYIVSA-N 0 0 437.517 3.700 1 30 IHEFRN Cc1cccc(Oc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1C ZINC000028570752 563059068 /nfs/dbraw/zinc/05/90/68/563059068.db2.gz SYIHWPGCZMLNGC-UHFFFAOYSA-N 0 0 436.415 3.970 1 30 IHEFRN CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000028656155 563061467 /nfs/dbraw/zinc/06/14/67/563061467.db2.gz LAJPBZRQUIANIH-FGTMMUONSA-N 0 0 444.446 3.974 1 30 IHEFRN CC(=O)Nc1ccc(C2=NN(C)[C@@](C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1 ZINC000028710510 563062546 /nfs/dbraw/zinc/06/25/46/563062546.db2.gz PEUADSPIFLVTJI-OAQYLSRUSA-N 0 0 443.429 3.972 1 30 IHEFRN Cc1cc(COc2cccc([C@@]3(C(=O)OC(C)C)C[C@H]3C(=O)NO)c2)c2ccccc2n1 ZINC000029135541 563076212 /nfs/dbraw/zinc/07/62/12/563076212.db2.gz VSJXDGBUEWZGHU-OFVILXPXSA-N 0 0 434.492 3.837 1 30 IHEFRN N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OC[C@H]3CCCO3)cc2N2CCCC2)cn1 ZINC000034803958 563087762 /nfs/dbraw/zinc/08/77/62/563087762.db2.gz DCUBFNNTNICFLW-OAHLLOKOSA-N 0 0 442.907 3.804 1 30 IHEFRN COc1cc2ncn(-c3cc(OCc4ccccc4C#N)c(C(N)=O)s3)c2cc1OC ZINC000040913877 563111177 /nfs/dbraw/zinc/11/11/77/563111177.db2.gz YEYUQGORXHKMDB-UHFFFAOYSA-N 0 0 434.477 3.654 1 30 IHEFRN COc1cc2ncn(-c3cc(OCc4cccc(C#N)c4)c(C(N)=O)s3)c2cc1OC ZINC000040915598 563111369 /nfs/dbraw/zinc/11/13/69/563111369.db2.gz QEGCURQNODRWMV-UHFFFAOYSA-N 0 0 434.477 3.654 1 30 IHEFRN CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(C#N)c2)n2nccc2N1 ZINC000040935175 563112648 /nfs/dbraw/zinc/11/26/48/563112648.db2.gz QLFQZUFGCAMDGQ-DEOSSOPVSA-N 0 0 442.498 3.532 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#CC)c2ccc(Cl)cc2)cc1OC ZINC000043120145 563118714 /nfs/dbraw/zinc/11/87/14/563118714.db2.gz KOLBMQNWSBLNPB-HSZRJFAPSA-N 0 0 425.912 3.801 1 30 IHEFRN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)OC2CCCCC2)cc1 ZINC000045497693 563134606 /nfs/dbraw/zinc/13/46/06/563134606.db2.gz MRMLAMCLCKIXSN-UHFFFAOYSA-N 0 0 431.436 3.729 1 30 IHEFRN C/C(=N\NC(=S)Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000049067137 563137257 /nfs/dbraw/zinc/13/72/57/563137257.db2.gz ZEFLWWWQKZARSJ-VCHYOVAHSA-N 0 0 440.266 3.910 1 30 IHEFRN C#Cc1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3cccc(Cl)c3)cc2n1 ZINC000061944450 563151049 /nfs/dbraw/zinc/15/10/49/563151049.db2.gz HIHRDBPZNHRLGO-UHFFFAOYSA-N 0 0 431.883 3.586 3 30 IHEFRN C=CC=C1C(=O)c2ccccc2C(=O)C1O[C@@]1(CC=C)C(=O)c2ccccc2C(=O)C1=O ZINC000066076655 563157600 /nfs/dbraw/zinc/15/76/00/563157600.db2.gz GVZVMKCRPIVYCI-SANMLTNESA-N 0 0 426.424 3.876 1 30 IHEFRN CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066111637 563158824 /nfs/dbraw/zinc/15/88/24/563158824.db2.gz ONKLHFHFJBKVQZ-FPOVZHCZSA-N 0 0 434.448 3.677 1 30 IHEFRN N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000066111601 563158839 /nfs/dbraw/zinc/15/88/39/563158839.db2.gz RUFQIXKKZNXLLP-UHFFFAOYSA-N 0 0 433.943 3.805 1 30 IHEFRN N#Cc1cccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)c1 ZINC000073196228 563169894 /nfs/dbraw/zinc/16/98/94/563169894.db2.gz LCGHEUJIUXAGKB-UHFFFAOYSA-N 0 0 432.386 3.553 1 30 IHEFRN N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4nc(N)ccc43)c2=O)c1 ZINC000073200401 563170345 /nfs/dbraw/zinc/17/03/45/563170345.db2.gz YCIPBZALVAZULV-UHFFFAOYSA-N 0 0 427.251 3.721 1 30 IHEFRN COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(C#N)cc43)cn2)c1 ZINC000073220456 563170530 /nfs/dbraw/zinc/17/05/30/563170530.db2.gz RDWQPGCGRCTSIN-UHFFFAOYSA-N 0 0 429.436 3.751 1 30 IHEFRN COc1ccccc1CNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000095585601 563188957 /nfs/dbraw/zinc/18/89/57/563188957.db2.gz SKCPJRRVOYESRE-LJQANCHMSA-N 0 0 429.524 3.942 1 30 IHEFRN C/C(=N\OCC#N)c1ccc(S(=O)(=O)c2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1 ZINC000013743624 563003681 /nfs/dbraw/zinc/00/36/81/563003681.db2.gz CCHOKILJJHRUDU-YRXLECQKSA-N 0 0 434.539 3.843 1 30 IHEFRN O=C(NO)[C@@H](CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026815892 563036674 /nfs/dbraw/zinc/03/66/74/563036674.db2.gz VVZTYGQJDUUATC-IBGZPJMESA-N 0 0 430.460 3.540 1 30 IHEFRN CC(=O)Nc1nc2c(C)cnc(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)n2n1 ZINC000028242945 563052118 /nfs/dbraw/zinc/05/21/18/563052118.db2.gz OUXSYBQOSHJRHC-UHFFFAOYSA-N 0 0 436.497 3.817 1 30 IHEFRN C[C@H]1CCCC[C@H]1Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 ZINC000028569983 563059019 /nfs/dbraw/zinc/05/90/19/563059019.db2.gz QPOBNGHUYRNRMW-SMDDNHRTSA-N 0 0 428.436 3.519 1 30 IHEFRN CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000028572568 563059576 /nfs/dbraw/zinc/05/95/76/563059576.db2.gz HPKCKUJJQFHPLT-UHFFFAOYSA-N 0 0 438.349 3.696 1 30 IHEFRN CC(=O)Nc1ccc(CC2=NN[C@](C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1 ZINC000028710400 563062519 /nfs/dbraw/zinc/06/25/19/563062519.db2.gz WHAHZUFSTBZDKH-NRFANRHFSA-N 0 0 443.429 3.825 1 30 IHEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccc(F)c1 ZINC000028866447 563067212 /nfs/dbraw/zinc/06/72/12/563067212.db2.gz JZUZUEUFXGLEGJ-HNNXBMFYSA-N 0 0 443.697 3.663 1 30 IHEFRN CCN(CC)c1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)cc1 ZINC000028888838 563068284 /nfs/dbraw/zinc/06/82/84/563068284.db2.gz RAYGKQQJGNGRHY-RGEXLXHISA-N 0 0 429.567 3.790 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccoc2)[C@@H](c2ccccc2)C1 ZINC000029128575 563075201 /nfs/dbraw/zinc/07/52/01/563075201.db2.gz LHUZQSJUWNSCSM-HSZRJFAPSA-N 0 0 427.508 3.965 1 30 IHEFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)C[C@H]2OC(C)=O)cc1 ZINC000034207143 563085732 /nfs/dbraw/zinc/08/57/32/563085732.db2.gz HFDZWFUAVBAZIC-YLPLVBRQSA-N 0 0 427.453 3.797 1 30 IHEFRN CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1 ZINC000034298420 563086059 /nfs/dbraw/zinc/08/60/59/563086059.db2.gz YZJCXXXSLPYWBI-UHFFFAOYSA-N 0 0 436.541 3.835 1 30 IHEFRN CCCCCN=C(NC#N)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1 ZINC000034662016 563086851 /nfs/dbraw/zinc/08/68/51/563086851.db2.gz DIBBTXGLMUOXDA-UHFFFAOYSA-N 0 0 444.517 3.542 1 30 IHEFRN CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ccc(F)cc3)C[C@H]2C1=O ZINC000034785853 563087168 /nfs/dbraw/zinc/08/71/68/563087168.db2.gz QDOSQUWDMMMXHC-RDPSFJRHSA-N 0 0 445.523 3.754 1 30 IHEFRN Cc1sc2nc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)c(/C=N/N=C(N)N)n2c1C ZINC000038807571 563098368 /nfs/dbraw/zinc/09/83/68/563098368.db2.gz LISYIVBPIXBFSA-DENHBWNVSA-N 0 0 426.289 3.502 1 30 IHEFRN C=C(CCC[C@H](O)C[C@@H](C)O)C[C@H]1CC(=C)C[C@@H](O)C/C(C)=C/[C@H](O)CCCC(=O)O1 ZINC000040867101 563108960 /nfs/dbraw/zinc/10/89/60/563108960.db2.gz ZDRUEHAANPCQTG-GWLPYTQTSA-N 0 0 438.605 3.725 1 30 IHEFRN C=C(CCC[C@H](O)C[C@H](C)O)C[C@H]1CC(=C)C[C@@H](O)C/C(C)=C/[C@H](O)CCCC(=O)O1 ZINC000040867105 563108963 /nfs/dbraw/zinc/10/89/63/563108963.db2.gz ZDRUEHAANPCQTG-USOQAEPJSA-N 0 0 438.605 3.725 1 30 IHEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(Cc3cncn3C2)CC1=O ZINC000053294292 563141724 /nfs/dbraw/zinc/14/17/24/563141724.db2.gz NLKNPWNNYCYNKB-UHFFFAOYSA-N 0 0 435.487 3.911 1 30 IHEFRN CC(C)[C@H]1S/C(=N\N=C2/C(=O)Nc3ccc(Cl)cc32)N(c2ccc(O)cc2)C1=O ZINC000071316425 563161946 /nfs/dbraw/zinc/16/19/46/563161946.db2.gz JVGJJXMJRSUNCP-BJUXRVGASA-N 0 0 428.901 3.862 1 30 IHEFRN O/N=C(\NCCN1CCOCC1)c1cccnc1Oc1ccc2oc3ccccc3c2c1 ZINC000072182376 563167408 /nfs/dbraw/zinc/16/74/08/563167408.db2.gz HGQQQBMOQDOAPS-UHFFFAOYSA-N 0 0 432.480 3.831 1 30 IHEFRN O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)c2cccc3ccccc32)C1=O ZINC000073160687 563169401 /nfs/dbraw/zinc/16/94/01/563169401.db2.gz PULDCIOCMKREHP-AREMUKBSSA-N 0 0 447.494 3.979 1 30 IHEFRN O=CCN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2cccc3ccccc32)C1=O ZINC000073160690 563169516 /nfs/dbraw/zinc/16/95/16/563169516.db2.gz PULDCIOCMKREHP-SANMLTNESA-N 0 0 447.494 3.979 1 30 IHEFRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3ccccc3)cc12 ZINC000082152802 563173387 /nfs/dbraw/zinc/17/33/87/563173387.db2.gz NPQQVUDNPQABMN-OEAKJJBVSA-N 0 0 449.492 3.873 1 30 IHEFRN N#C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000095552125 563180745 /nfs/dbraw/zinc/18/07/45/563180745.db2.gz XTBBBYLRJBRVPZ-WXFUMESZSA-N 0 0 448.542 3.662 1 30 IHEFRN CN(C)c1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000095585486 563188940 /nfs/dbraw/zinc/18/89/40/563188940.db2.gz LIRRXKUSWBLKDY-NRFANRHFSA-N 0 0 442.567 4.000 1 30 IHEFRN C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)C(C)C)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000033833963 291364103 /nfs/dbraw/zinc/36/41/03/291364103.db2.gz CDBBKGHFRRSYNG-BUOWYWNVSA-N 0 0 448.600 3.947 1 30 biogenic,in-vitro IHEFRN C=C1[C@@H](O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000033833962 291364115 /nfs/dbraw/zinc/36/41/15/291364115.db2.gz IVGZBYIFMCDTOB-YQBUJCNTSA-N 0 0 434.573 3.701 1 30 biogenic,in-vitro IHEFRN COC(=O)[C@H]1O[C@@H](c2cc(OC)c(C)c(OC)c2OCc2ccccc2)[C@H](C)[C@@H]2O[C@@]21C ZINC000008682211 562961726 /nfs/dbraw/zinc/96/17/26/562961726.db2.gz TXTBAGWWBBRJIA-XUIHROFESA-N 0 0 442.508 3.998 1 30 IHEFRN Cc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013444505 562986706 /nfs/dbraw/zinc/98/67/06/562986706.db2.gz XWUNACODWZDLMP-UHFFFAOYSA-N 0 0 429.524 3.566 1 30 IHEFRN C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](S(=O)(=O)c4ccccc4)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000013742773 563003490 /nfs/dbraw/zinc/00/34/90/563003490.db2.gz ADLACKZUGJSPFQ-JLKVEGBASA-N 0 0 444.593 3.543 1 30 IHEFRN COCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 ZINC000014958199 563015932 /nfs/dbraw/zinc/01/59/32/563015932.db2.gz LBRYDBRGZZELBM-UHFFFAOYSA-N 0 0 447.879 3.612 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026187166 563029812 /nfs/dbraw/zinc/02/98/12/563029812.db2.gz HRIWPGUNHJWWDX-RJIPSCKYSA-N 0 0 444.641 3.793 1 30 IHEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C)cc2C(=O)NO)cc1 ZINC000026472034 563032123 /nfs/dbraw/zinc/03/21/23/563032123.db2.gz LKRHPZIUVGMVCY-UHFFFAOYSA-N 0 0 426.494 3.518 1 30 IHEFRN O=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1[C@@H]1CS[C@H](CO)O1 ZINC000028219635 563051682 /nfs/dbraw/zinc/05/16/82/563051682.db2.gz QYGGXGWUPOWLIV-OAHXUYNSSA-N 0 0 444.463 3.600 1 30 IHEFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SCc2ccccc2)nc1 ZINC000028569872 563059041 /nfs/dbraw/zinc/05/90/41/563059041.db2.gz ZILHEIQRDREQGS-UHFFFAOYSA-N 0 0 438.456 3.854 1 30 IHEFRN CN(C)C(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1 ZINC000028701822 563061406 /nfs/dbraw/zinc/06/14/06/563061406.db2.gz VUBHKYSJVINZSX-MRXNPFEDSA-N 0 0 429.521 3.563 1 30 IHEFRN O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO ZINC000029069621 563073844 /nfs/dbraw/zinc/07/38/44/563073844.db2.gz JTDWOKCJBXCOBD-UHFFFAOYSA-N 0 0 439.491 3.917 1 30 IHEFRN COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)NO ZINC000029124225 563074112 /nfs/dbraw/zinc/07/41/12/563074112.db2.gz JHVTWDAEILLVIX-IBGZPJMESA-N 0 0 446.569 3.852 1 30 IHEFRN CON=C(N)c1ccc(-c2cn3cc(-c4ccc(C(N)=NOC)cc4)c(C)cc3n2)cc1 ZINC000029124215 563074122 /nfs/dbraw/zinc/07/41/22/563074122.db2.gz QJFGYDGDKDACFH-UHFFFAOYSA-N 0 0 428.496 3.510 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cccc(C(F)(F)F)c2)cc1OC ZINC000029126148 563074577 /nfs/dbraw/zinc/07/45/77/563074577.db2.gz NHTIKMTWTVTNGP-JOCHJYFZSA-N 0 0 445.437 3.776 1 30 IHEFRN CC1=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cccc2C1=O ZINC000029395355 563079179 /nfs/dbraw/zinc/07/91/79/563079179.db2.gz SBCYAENSLKUZGI-UHFFFAOYSA-N 0 0 425.506 3.720 1 30 IHEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(F)ccc2Cl)cc1 ZINC000034802686 563087684 /nfs/dbraw/zinc/08/76/84/563087684.db2.gz BVHXOOCYCBUUNM-JTQLQIEISA-N 0 0 436.896 3.851 1 30 IHEFRN CCC(=O)O[C@@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]21C ZINC000039034735 563098709 /nfs/dbraw/zinc/09/87/09/563098709.db2.gz SOZYLLOAOCBQFQ-GUNDZKFLSA-N 0 0 444.524 3.764 1 30 in-vivo IHEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC ZINC000040431071 563103632 /nfs/dbraw/zinc/10/36/32/563103632.db2.gz MKEZAJMPEUOUOT-JOCHJYFZSA-N 0 0 437.544 3.582 1 30 IHEFRN COc1cc(OC)cc([C@H]2c3cc4c(cc3N=C3C2S(=O)(=O)OCC3(C)C)OCO4)c1 ZINC000040938178 563113168 /nfs/dbraw/zinc/11/31/68/563113168.db2.gz VNBJOVQHQHTGTN-IBGZPJMESA-N 0 0 445.493 3.588 1 30 IHEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2ccc(C)cc2)C(C)(C)C)cc1OC ZINC000040955938 563114634 /nfs/dbraw/zinc/11/46/34/563114634.db2.gz ZLQATYRCGGGMDV-QFIPXVFZSA-N 0 0 437.544 3.582 1 30 IHEFRN C#CCCCO/N=C1\c2ccccc2N(Cc2nc3ccccc3n2CCCOC)C1=O ZINC000043067977 563117941 /nfs/dbraw/zinc/11/79/41/563117941.db2.gz LMYOUCUNMBIAFN-SOYKGTTHSA-N 0 0 430.508 3.754 1 30 IHEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC(=O)OCC ZINC000043587131 563120938 /nfs/dbraw/zinc/12/09/38/563120938.db2.gz DIAXVPIIYCNBAR-IMSXRSKXSA-N 0 0 445.641 3.620 1 30 IHEFRN CC(=C1C(=O)C2=C(C(=O)C1C)[C@@H]1O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c31)O2)[C@@H](C)OC=O ZINC000044405555 563122081 /nfs/dbraw/zinc/12/20/81/563122081.db2.gz DPWQFCNWSJVFTQ-XYSRGHDZSA-N 0 0 426.465 3.576 1 30 IHEFRN CCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C ZINC000058643538 563145909 /nfs/dbraw/zinc/14/59/09/563145909.db2.gz HNLYOLOBUQQTHZ-QQKZHCCWSA-N 0 0 436.495 3.586 1 30 IHEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1 ZINC000072109303 563163230 /nfs/dbraw/zinc/16/32/30/563163230.db2.gz HWSQVPGTQUYLEQ-XURDPWNDSA-N 0 0 432.900 3.660 1 30 in-vitro IHEFRN N#Cc1ncn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c1C#N ZINC000084652075 563174880 /nfs/dbraw/zinc/17/48/80/563174880.db2.gz ACFMNACIONBQGL-JJFYIABZSA-N 0 0 438.443 3.712 1 30 IHEFRN O=C1NCC/C(=N\OCc2ccccc2)c2c(Br)c(Br)[nH]c21 ZINC000084741042 563179104 /nfs/dbraw/zinc/17/91/04/563179104.db2.gz JCOOPZOHGNYNPK-KEBDBYFISA-N 0 0 427.096 3.594 1 30 IHEFRN C#CCOC(=O)C[C@@H]1c2cc(-c3cccc(NCC)c3)ccc2OC(N)=C1C(=O)OCC ZINC000095563557 563182906 /nfs/dbraw/zinc/18/29/06/563182906.db2.gz YJYYEQDLEBCYEJ-HXUWFJFHSA-N 0 0 434.492 3.561 1 30 IHEFRN CN(c1ncccc1CNc1c2cc(-c3ccccc3)[nH]c2ncc1C#N)S(C)(=O)=O ZINC000095597268 563191791 /nfs/dbraw/zinc/19/17/91/563191791.db2.gz IFWXGGDEGREJOB-UHFFFAOYSA-N 0 0 432.509 3.504 1 30 in-vitro IHEFRN COc1ccc(CO/N=C(\C)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1 ZINC000096170330 563195597 /nfs/dbraw/zinc/19/55/97/563195597.db2.gz KTZPFIZYJXRXOG-MUFRIFMGSA-N 0 0 439.479 3.767 1 30 IHEFRN N#Cc1ccccc1CN1c2cccn2S(=O)(=O)N(Cc2cccc(Cl)c2)C1=O ZINC000096938777 563199890 /nfs/dbraw/zinc/19/98/90/563199890.db2.gz XDKGSOKBYAEWTR-UHFFFAOYSA-N 0 0 426.885 3.748 1 30 IHEFRN CC1(C)O[C@](C)(O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000095912309 291365931 /nfs/dbraw/zinc/36/59/31/291365931.db2.gz AOULXGJOCGWMQS-SHVCUNCISA-N 0 0 444.524 3.550 1 30 biogenic,in-vitro IHEFRN C[NH2+]C[C@H](/C=C/C(=O)[O-])CCC[C@H](CC[C@H](O)CC[C@@H](C)C=O)Cc1ccc(O)cc1 ZINC000085510461 291368312 /nfs/dbraw/zinc/36/83/12/291368312.db2.gz OYJMDTQXOOXXQL-HBNLSKSDSA-N 0 0 433.589 3.954 1 30 biogenic,in-vitro IHEFRN COc1c(C)c(O)c(C(C)=O)c(O)c1C[C@H]1C=C(CC=C(C)C)C(=O)C(C(C)=O)[C@@H]1O ZINC000033832399 291368774 /nfs/dbraw/zinc/36/87/74/291368774.db2.gz FQAFXBMTSNDILP-OPAMFIHVSA-N 0 0 430.497 3.834 1 30 biogenic,in-vitro IHEFRN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C1CCCC1)C3 ZINC000085594165 291373564 /nfs/dbraw/zinc/37/35/64/291373564.db2.gz ONCSHVMVNNVFKC-JLGINSKQSA-N 0 0 428.481 3.780 1 30 biogenic,in-vitro IHEFRN CC(C)(O)[C@@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C2=CC1=O ZINC000003874620 562939181 /nfs/dbraw/zinc/93/91/81/562939181.db2.gz ACNHBCIZLNNLRS-JTAAFQLNSA-N 0 0 435.564 3.957 1 30 IHEFRN Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)C#Cc1ccccc1 ZINC000011841624 562979540 /nfs/dbraw/zinc/97/95/40/562979540.db2.gz GSGHIBYLWROCJL-UHFFFAOYSA-N 0 0 436.471 3.965 1 30 IHEFRN CCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O ZINC000013863877 563013412 /nfs/dbraw/zinc/01/34/12/563013412.db2.gz OFWMOMTWUUKYMP-VWLOTQADSA-N 0 0 427.552 3.816 1 30 IHEFRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1 ZINC000013864140 563013518 /nfs/dbraw/zinc/01/35/18/563013518.db2.gz WJWOJAKOSRCFKB-JTQLQIEISA-N 0 0 442.975 3.532 1 30 IHEFRN C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864142 563013528 /nfs/dbraw/zinc/01/35/28/563013528.db2.gz BTMGFNYLYGWAKT-JTQLQIEISA-N 0 0 442.975 3.532 1 30 IHEFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC#N)C2 ZINC000027308325 563041271 /nfs/dbraw/zinc/04/12/71/563041271.db2.gz AQSJOHFTCLAXDU-DCEDVJGZSA-N 0 0 440.609 3.848 1 30 IHEFRN O=C(N[C@@H](C(=O)OCCCS)c1cccc2ccccc21)[C@H]1COc2ccccc2O1 ZINC000027714287 563045786 /nfs/dbraw/zinc/04/57/86/563045786.db2.gz MBRLKESPKYEJER-FGZHOGPDSA-N 0 0 437.517 3.700 1 30 IHEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1NCc1ccc(F)c(Cl)c1 ZINC000028529499 563057354 /nfs/dbraw/zinc/05/73/54/563057354.db2.gz PHRJQBHYYBBVSB-UHFFFAOYSA-N 0 0 440.910 3.650 1 30 IHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccs1 ZINC000028866436 563067191 /nfs/dbraw/zinc/06/71/91/563067191.db2.gz CQIZXQCJIBJQDJ-CYBMUJFWSA-N 0 0 431.736 3.585 1 30 IHEFRN N#Cc1ccc2[nH]cc([C@@H]3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c2c1 ZINC000029059744 563073693 /nfs/dbraw/zinc/07/36/93/563073693.db2.gz NHUSSNSETPOHAT-KRWDZBQOSA-N 0 0 433.415 3.557 1 30 IHEFRN Cc1cc(CC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)no1 ZINC000029129096 563075313 /nfs/dbraw/zinc/07/53/13/563075313.db2.gz NGRRXSCLEIRNIP-HSZRJFAPSA-N 0 0 442.523 3.669 1 30 IHEFRN CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1ccc(C=NNc3ccccn3)cc1c2=O ZINC000040393504 563100179 /nfs/dbraw/zinc/10/01/79/563100179.db2.gz ISEYQJFJBOLYOR-BRJLIKDPSA-N 0 0 431.404 3.638 1 30 IHEFRN COc1ccc([C@H]2Nc3nc(SC)n(C)c(=O)c3NC3=C2C(=O)c2ccccc23)cc1 ZINC000040422613 563102412 /nfs/dbraw/zinc/10/24/12/563102412.db2.gz UOYMUBHZFPOKPG-QGZVFWFLSA-N 0 0 432.505 3.697 1 30 IHEFRN C=C(CCC[C@@H](O)C[C@H](C)O)C[C@H]1CC(=C)C[C@@H](O)C/C(C)=C/[C@H](O)CCCC(=O)O1 ZINC000040867107 563108945 /nfs/dbraw/zinc/10/89/45/563108945.db2.gz ZDRUEHAANPCQTG-NPEPNLFNSA-N 0 0 438.605 3.725 1 30 IHEFRN CC(C)=C1C[C@](CO)(COC(=O)CCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O ZINC000040949413 563113724 /nfs/dbraw/zinc/11/37/24/563113724.db2.gz LRHWSAFUUBKSML-MHZLTWQESA-N 0 0 448.515 3.721 1 30 IHEFRN CCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043920134 563121431 /nfs/dbraw/zinc/12/14/31/563121431.db2.gz IAKLXPLKBYMOFA-FQEVSTJZSA-O 0 0 440.538 3.915 1 30 IHEFRN NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(O)c(Br)c1 ZINC000064526431 563154365 /nfs/dbraw/zinc/15/43/65/563154365.db2.gz UIMSYLGHIQKPJZ-AQTBWJFISA-N 0 0 429.137 3.503 1 30 IHEFRN CC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O ZINC000071318271 563162097 /nfs/dbraw/zinc/16/20/97/563162097.db2.gz FCHSJEMBRXZTCZ-UHFFFAOYSA-N 0 0 427.476 3.553 1 30 IHEFRN Cc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2-c2ccccc2)cc1 ZINC000073200436 563170326 /nfs/dbraw/zinc/17/03/26/563170326.db2.gz GVQXAMLVNNAMNH-RGSHQYCDSA-N 0 0 437.524 3.999 1 30 IHEFRN COc1cc(C(=O)N=C(N)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC ZINC000084670688 563175230 /nfs/dbraw/zinc/17/52/30/563175230.db2.gz CIWMWTKJZQOXBC-UHFFFAOYSA-N 0 0 448.479 3.532 1 30 IHEFRN CCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O ZINC000084728258 563178294 /nfs/dbraw/zinc/17/82/94/563178294.db2.gz BNKITRURNPEUDG-FQEVSTJZSA-N 0 0 436.593 3.981 1 30 IHEFRN N#C[C@@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1 ZINC000095603788 563193557 /nfs/dbraw/zinc/19/35/57/563193557.db2.gz SWJDWUQGBZQPQB-DSITVLBTSA-N 0 0 434.561 3.660 1 30 IHEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(O)[C@H](C(=O)O[C@@H](C)[C@@H]4C)[C@@H]3C2=CO1 ZINC000096909115 563197761 /nfs/dbraw/zinc/19/77/61/563197761.db2.gz VFAOIGZBHFMFIU-QDXRPKJCSA-N 0 0 434.916 3.754 1 30 IHEFRN CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2C(=O)C(=O)C(CO)CC1 ZINC000103571633 291364877 /nfs/dbraw/zinc/36/48/77/291364877.db2.gz ZQWMKRARJFFPQR-AUJRIMOZSA-N 0 0 432.557 3.583 1 30 biogenic,in-vitro IHEFRN Oc1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000064623338 526355167 /nfs/dbraw/zinc/35/51/67/526355167.db2.gz TUNKKUGGFVCHQO-XYGWBWBKSA-N 0 0 441.495 3.757 1 30 IHEFRN CC1(C)C=C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000003984046 560193079 /nfs/dbraw/zinc/19/30/79/560193079.db2.gz SXFXFQVJKHWBJX-ARSZXWKASA-N 0 0 442.552 3.782 1 30 in-vitro IHEFRN COC(=O)[C@@H](CC[C@H]1C=CN(S(=O)(=O)c2ccc(C)cc2)C1)/N=C/c1ccccc1 ZINC000001660169 562924239 /nfs/dbraw/zinc/92/42/39/562924239.db2.gz IWBQIMFWJBSYEE-RQOJDHGWSA-N 0 0 426.538 3.570 1 30 IHEFRN N#Cc1ccc(-c2ccc(OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 ZINC000003358185 562934775 /nfs/dbraw/zinc/93/47/75/562934775.db2.gz HKRBAHHRDUTPHN-UHFFFAOYSA-N 0 0 439.393 3.776 3 30 IHEFRN N#Cc1cccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)c1 ZINC000004238030 562942769 /nfs/dbraw/zinc/94/27/69/562942769.db2.gz VTLLJKOMQJTDBH-UHFFFAOYSA-N 0 0 438.553 3.657 1 30 IHEFRN COCCn1c2nc(Oc3cccc(Cl)c3)ncc2nc(-c2cccc(C#N)c2)c1=O ZINC000004238846 562942913 /nfs/dbraw/zinc/94/29/13/562942913.db2.gz FJUTVSYIPSCFSE-UHFFFAOYSA-N 0 0 433.855 3.817 1 30 IHEFRN COc1cc(OC)c(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1 ZINC000005955375 562945518 /nfs/dbraw/zinc/94/55/18/562945518.db2.gz RFILMEWFEGRKGZ-MYYYXRDXSA-N 0 0 430.464 3.858 1 30 IHEFRN CC(=O)c1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(Br)cc3)O[C@@H]2CO)cc1 ZINC000008020205 562948916 /nfs/dbraw/zinc/94/89/16/562948916.db2.gz DRYHNCFFKIYWPI-CEMLEFRQSA-N 0 0 427.294 3.767 1 30 IHEFRN COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000008883161 562965734 /nfs/dbraw/zinc/96/57/34/562965734.db2.gz UZFQCMFMCAKZKF-UHFFFAOYSA-N 0 0 447.582 3.920 3 30 IHEFRN COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000011688633 562979169 /nfs/dbraw/zinc/97/91/69/562979169.db2.gz YIASDUXALBOMQY-OAQYLSRUSA-N 0 0 427.478 3.898 1 30 IHEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1 ZINC000013443265 562986620 /nfs/dbraw/zinc/98/66/20/562986620.db2.gz SXUDBFJLCYVYAF-AEFFLSMTSA-N 0 0 446.623 3.732 1 30 IHEFRN Cc1ncc(CN2CCN(C(=O)OCc3ccccc3)CC2)n1Cc1ccc(C#N)cc1 ZINC000013444547 562986761 /nfs/dbraw/zinc/98/67/61/562986761.db2.gz FBTSVHIGWRLBOS-UHFFFAOYSA-N 0 0 429.524 3.566 1 30 IHEFRN CC(NCCN1CCN(C(=S)Nc2ccccc2)CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000013479355 562989304 /nfs/dbraw/zinc/98/93/04/562989304.db2.gz IMIKKRDTDAKLPU-ULJHMMPZSA-N 0 0 428.602 3.884 1 30 IHEFRN CN(CC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729254 563001632 /nfs/dbraw/zinc/00/16/32/563001632.db2.gz WEPXFVXCYUTLIF-RUZDIDTESA-N 0 0 439.563 3.512 1 30 IHEFRN CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000014971105 563016525 /nfs/dbraw/zinc/01/65/25/563016525.db2.gz MQRWKSMRQVMZEN-STQMWFEESA-N 0 0 436.297 3.546 1 30 IHEFRN Cn1c2ccccc2c2nn(CCOS(C)(=O)=O)c3cc4c(c1c32)C=CC(C)(C)O4 ZINC000026578904 563034024 /nfs/dbraw/zinc/03/40/24/563034024.db2.gz LEAPXPHJXNGABH-UHFFFAOYSA-N 0 0 425.510 3.842 1 30 IHEFRN O=C(N[C@H](C(=O)OCCCS)c1cccc2ccccc21)[C@@H]1COc2ccccc2O1 ZINC000027714268 563045660 /nfs/dbraw/zinc/04/56/60/563045660.db2.gz MBRLKESPKYEJER-VXKWHMMOSA-N 0 0 437.517 3.700 1 30 IHEFRN O=C1c2cc(CO)sc2C(=O)C(Cl)=C1Nc1ccc(I)cc1 ZINC000028520733 563055926 /nfs/dbraw/zinc/05/59/26/563055926.db2.gz ZTNOVQILYQAREE-UHFFFAOYSA-N 0 0 445.665 3.787 1 30 IHEFRN CC(=O)Nc1cccc(C2=NN[C@](C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)c1 ZINC000028710395 563062475 /nfs/dbraw/zinc/06/24/75/563062475.db2.gz WTWXFNPAJPYRIZ-FQEVSTJZSA-N 0 0 429.402 3.630 1 30 IHEFRN N#CCCCn1c2ccccc2nc1Cn1c2cnccc2n(Cc2ccc(C#N)cc2)c1=O ZINC000028821621 563065467 /nfs/dbraw/zinc/06/54/67/563065467.db2.gz RTTDOVBESLEDBB-UHFFFAOYSA-N 0 0 447.502 3.820 1 30 IHEFRN N#CCCCn1c2ccccc2nc1CN1c2ccccc2S(=O)(=O)N(C2CC2)C1=O ZINC000028824560 563066147 /nfs/dbraw/zinc/06/61/47/563066147.db2.gz OVLOXLPOWPMMRL-UHFFFAOYSA-N 0 0 435.509 3.633 1 30 IHEFRN O=C1C=C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@]2(Cc2ccccc2)CC1 ZINC000028953647 563070036 /nfs/dbraw/zinc/07/00/36/563070036.db2.gz IZCCDNZJRXULSI-JOCHJYFZSA-N 0 0 426.494 3.508 1 30 IHEFRN COc1cc(CO[C@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc(OC)c1 ZINC000028956721 563070327 /nfs/dbraw/zinc/07/03/27/563070327.db2.gz FAZDTHDVYBDIPU-OAQYLSRUSA-N 0 0 430.501 3.684 1 30 IHEFRN Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028979327 563071593 /nfs/dbraw/zinc/07/15/93/563071593.db2.gz HYTRMQSKFNHZJQ-JTHBVZDNSA-N 0 0 433.508 3.916 1 30 IHEFRN CC(C)c1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 ZINC000029127258 563074859 /nfs/dbraw/zinc/07/48/59/563074859.db2.gz JRZMGNCXDSZZAF-LEWJYISDSA-N 0 0 436.508 3.787 1 30 IHEFRN C=CC[C@@H](C(=O)OC)[C@@]1(C(=O)OC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1 ZINC000031841515 563083496 /nfs/dbraw/zinc/08/34/96/563083496.db2.gz AQSCCDQPRYKVOE-LVXARBLLSA-N 0 0 432.520 3.960 1 30 IHEFRN O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(C2(O)CCCCC2)nn1 ZINC000036388797 563094893 /nfs/dbraw/zinc/09/48/93/563094893.db2.gz KQFCJAIVMFGGFH-UHFFFAOYSA-N 0 0 433.508 3.572 3 30 IHEFRN 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/nfs/dbraw/zinc/11/77/09/563117709.db2.gz DEZQLPOYYOUIBX-MOSHPQCFSA-N 0 0 431.521 3.914 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@@H](OCC#CC)c2ccc(Cl)cc2)cc1OC ZINC000043120144 563118737 /nfs/dbraw/zinc/11/87/37/563118737.db2.gz KOLBMQNWSBLNPB-QHCPKHFHSA-N 0 0 425.912 3.801 1 30 IHEFRN CC(C)C[C@@]1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O ZINC000045319614 563130098 /nfs/dbraw/zinc/13/00/98/563130098.db2.gz CTKHUQYUPSHMQE-XMMPIXPASA-N 0 0 432.528 3.551 1 30 in-vitro IHEFRN COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c32)cc1OC ZINC000059111784 563146249 /nfs/dbraw/zinc/14/62/49/563146249.db2.gz NURUULDLZXSKNY-UHFFFAOYSA-N 0 0 445.932 3.784 1 30 IHEFRN O=C(N[C@@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br)c1ccccc1 ZINC000066113687 563159191 /nfs/dbraw/zinc/15/91/91/563159191.db2.gz KSOFXZFFKDPHAJ-ICSRJNTNSA-N 0 0 440.293 3.895 1 30 IHEFRN COC(=O)N1CCC(OCC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1 ZINC000066258714 563160335 /nfs/dbraw/zinc/16/03/35/563160335.db2.gz OAUJHYAQNKCZBN-UHFFFAOYSA-N 0 0 448.479 3.861 1 30 IHEFRN COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2Cc2nccs2)[C@@H](CO)N3)cc1 ZINC000095668239 563194334 /nfs/dbraw/zinc/19/43/34/563194334.db2.gz CKGJMKHAFYHJJS-QFZRFWILSA-N 0 0 431.561 3.901 1 30 IHEFRN C=CC(C)(C)c1cc([C@]2(O)COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O ZINC000096902675 563197528 /nfs/dbraw/zinc/19/75/28/563197528.db2.gz XJICNWLAUGBXKK-RUZDIDTESA-N 0 0 440.492 3.944 1 30 IHEFRN C=CCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000033822399 717122107 /nfs/dbraw/zinc/12/21/07/717122107.db2.gz BPFZLUFVUFISLU-HXUWFJFHSA-O 0 0 438.522 3.691 1 30 IHEFRN CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000003978099 560192006 /nfs/dbraw/zinc/19/20/06/560192006.db2.gz HCEYJYMNIQHPPK-ILOKIXJNSA-N 0 0 440.536 3.990 3 30 in-vitro IHEFRN Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000003820969 562938820 /nfs/dbraw/zinc/93/88/20/562938820.db2.gz YDMIPBHQKFOFQW-NSYGIPOTSA-N 0 0 433.508 3.506 1 30 in-vivo IHEFRN CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000003978096 562940243 /nfs/dbraw/zinc/94/02/43/562940243.db2.gz HCEYJYMNIQHPPK-DXTZDJJUSA-N 0 0 440.536 3.990 3 30 in-vitro IHEFRN CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1 ZINC000008579771 562949593 /nfs/dbraw/zinc/94/95/93/562949593.db2.gz ZCILKYVWRGTBCL-ZDSQJECRSA-N 0 0 431.602 3.802 1 30 IHEFRN COc1ccc(C2=CSC3=C(C(=O)c4cccc(S(=O)(=O)N(C)C)c4)CCN23)cc1 ZINC000008685767 562962622 /nfs/dbraw/zinc/96/26/22/562962622.db2.gz VHUUNWIOAISUSH-UHFFFAOYSA-N 0 0 442.562 3.791 3 30 IHEFRN CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1 ZINC000013553711 562993000 /nfs/dbraw/zinc/99/30/00/562993000.db2.gz JJQNOQLSSLROJL-UHFFFAOYSA-N 0 0 443.463 3.974 1 30 IHEFRN Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(O)c2)c1 ZINC000013587591 562995727 /nfs/dbraw/zinc/99/57/27/562995727.db2.gz RIINOVCXIMBPIO-NOZRDPDXSA-N 0 0 429.520 3.949 1 30 IHEFRN C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1 ZINC000013634563 562998218 /nfs/dbraw/zinc/99/82/18/562998218.db2.gz JHFAUQKVWXNDDP-MBOZVWFJSA-N 0 0 425.319 3.927 3 30 IHEFRN CS(=O)(=O)Nc1ccc(CNC(=S)NCc2ccc(Br)cc2)cc1F ZINC000013672918 563000099 /nfs/dbraw/zinc/00/00/99/563000099.db2.gz LEDNKZHGKPUAHN-UHFFFAOYSA-N 0 0 446.367 3.535 1 30 IHEFRN C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O ZINC000013817007 563009364 /nfs/dbraw/zinc/00/93/64/563009364.db2.gz RZLGKXYUDXZXKY-XMMPIXPASA-N 0 0 441.549 3.631 3 30 IHEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013863202 563013297 /nfs/dbraw/zinc/01/32/97/563013297.db2.gz VUKVKJUEOPXROO-JTQLQIEISA-N 0 0 427.244 3.830 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(C)c5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026188125 563029853 /nfs/dbraw/zinc/02/98/53/563029853.db2.gz YGJRPZQWJUJYRN-ROXCQICNSA-N 0 0 428.598 3.627 1 30 IHEFRN 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CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccc(Br)cc3[C@]3(O)CCO[C@H]23)C1=O ZINC000040762645 563106329 /nfs/dbraw/zinc/10/63/29/563106329.db2.gz ANXYWNHZJJVSKF-BHDDXSALSA-N 0 0 448.357 3.868 1 30 IHEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(OC)cc3)nn2)O1 ZINC000040919058 563112062 /nfs/dbraw/zinc/11/20/62/563112062.db2.gz XILVWMBDVHHDIH-PBIIQAGSSA-N 0 0 438.572 3.690 1 30 IHEFRN COCCCn1c(CN2c3ccccc3/C(=N\OC3CCOCC3)C2=O)nc2ccccc21 ZINC000043021755 563117288 /nfs/dbraw/zinc/11/72/88/563117288.db2.gz AGNPEXXYBSXJDC-SOYKGTTHSA-N 0 0 448.523 3.519 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@H](OC(=O)OC)c2ccc(Cl)cc2)cc1OC ZINC000043024279 563117364 /nfs/dbraw/zinc/11/73/64/563117364.db2.gz NRRDXTGKNIKFOL-HXUWFJFHSA-N 0 0 431.872 3.544 1 30 IHEFRN Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(C(C)(C)C)c4)[C@@H](C)C3)c12 ZINC000045254822 563127132 /nfs/dbraw/zinc/12/71/32/563127132.db2.gz KKSNLMSTPZRCCK-KRWDZBQOSA-N 0 0 430.560 3.833 1 30 IHEFRN COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2ccc(C#N)cc2)sc1=O 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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@@H](O)[C@@H]4O[C@]432)C1 ZINC000027632199 563044818 /nfs/dbraw/zinc/04/48/18/563044818.db2.gz VHZDDRQWQKLKSL-NIKDKFMPSA-N 0 0 442.552 3.800 1 30 IHEFRN O=c1nc(/N=C/N(c2ccc(F)cc2)c2ccc(F)cc2)ccn1[C@@H]1CS[C@@H](CO)O1 ZINC000028219639 563051692 /nfs/dbraw/zinc/05/16/92/563051692.db2.gz QYGGXGWUPOWLIV-GZYHPDBMSA-N 0 0 444.463 3.600 1 30 IHEFRN COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(I)cc1)C2=O ZINC000028520466 563055916 /nfs/dbraw/zinc/05/59/16/563055916.db2.gz MVASHEBPVLGXKN-UHFFFAOYSA-N 0 0 439.230 3.514 1 30 IHEFRN CC(=O)Nc1ccc(C2=NN[C@](C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1 ZINC000028710384 563062497 /nfs/dbraw/zinc/06/24/97/563062497.db2.gz GNIPHYAQVFFVFB-FQEVSTJZSA-N 0 0 429.402 3.630 1 30 IHEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccs1 ZINC000028866434 563067187 /nfs/dbraw/zinc/06/71/87/563067187.db2.gz CQIZXQCJIBJQDJ-ZDUSSCGKSA-N 0 0 431.736 3.585 1 30 IHEFRN CCc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C(F)(F)F)cc3)NC2=O)o1 ZINC000028888630 563068208 /nfs/dbraw/zinc/06/82/08/563068208.db2.gz MTWUNQMNRBWCCI-ZROIWOOFSA-N 0 0 430.429 3.810 1 30 IHEFRN C=C(C)[C@H]1CC2O[C@@H](C1)C1=C[C@@H](CC(C)=CC(=O)C(O[C@@H](C)CC)=C2C(=O)OC)OC1=O ZINC000028973265 563071358 /nfs/dbraw/zinc/07/13/58/563071358.db2.gz MFAOJWKVAMAJML-HINBBRRSSA-N 0 0 444.524 3.739 1 30 IHEFRN C=C(C)[C@H]1CC2O[C@@H](C1)C1=C[C@@H](CC(C)=CC(=O)C(O[C@H](C)CC)=C2C(=O)OC)OC1=O ZINC000028973260 563071370 /nfs/dbraw/zinc/07/13/70/563071370.db2.gz MFAOJWKVAMAJML-UPYTZOAHSA-N 0 0 444.524 3.739 1 30 IHEFRN Cc1cc(CC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)on1 ZINC000029129101 563075308 /nfs/dbraw/zinc/07/53/08/563075308.db2.gz ZZLZGQNFHWDVJY-HSZRJFAPSA-N 0 0 442.523 3.669 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2cccnc2)[C@@H](c2ccccc2)C1 ZINC000029129105 563075374 /nfs/dbraw/zinc/07/53/74/563075374.db2.gz RFQJPKLHHZWERI-XMMPIXPASA-N 0 0 438.535 3.767 1 30 IHEFRN Cc1ccc(N(/C=N/c2ccn([C@H]3CS[C@@H](CO)O3)c(=O)n2)c2ccc(C)cc2)cc1 ZINC000038907427 563098533 /nfs/dbraw/zinc/09/85/33/563098533.db2.gz KSOPLBGTHVWPGH-TZLVOWRPSA-N 0 0 436.537 3.939 1 30 IHEFRN C=C[C@@H]1C[C@]23C[C@H]([C@@H](OC(=O)CCC(=O)[O-])c4ccnc5ccc(OC)cc54)[N@H+]2CC[C@H]13 ZINC000039939789 563099276 /nfs/dbraw/zinc/09/92/76/563099276.db2.gz BTRXFGSLKKTPJW-XJPQCVPYSA-N 0 0 436.508 3.731 1 30 IHEFRN CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO ZINC000040972801 563114931 /nfs/dbraw/zinc/11/49/31/563114931.db2.gz YOOJSKRBENNWQY-BWKNWUBXSA-N 0 0 434.492 3.740 1 30 IHEFRN CC(C)N1C(=O)C(=O)N=C1NC(=NCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000066079790 563157842 /nfs/dbraw/zinc/15/78/42/563157842.db2.gz GOPYAZHJXOGFRS-UHFFFAOYSA-N 0 0 432.311 3.684 1 30 IHEFRN CC(C)[C@@H]1S/C(=N\N=C2/C(=O)Nc3ccc(Cl)cc32)N(c2ccc(O)cc2)C1=O ZINC000071316426 563161934 /nfs/dbraw/zinc/16/19/34/563161934.db2.gz JVGJJXMJRSUNCP-DJUDNFEDSA-N 0 0 428.901 3.862 1 30 IHEFRN CC(C)=CC[C@@H](OC(=O)C[C@@H](O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000072141138 563164598 /nfs/dbraw/zinc/16/45/98/563164598.db2.gz FQZGAGPQXLTVBQ-TZIWHRDSSA-N 0 0 436.460 3.795 1 30 IHEFRN C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@@H](O[N+](=O)[O-])C[C@@]21C ZINC000084758810 563179714 /nfs/dbraw/zinc/17/97/14/563179714.db2.gz WBWZXPKLNQUKMC-WMGXJHCHSA-N 0 0 441.480 3.590 1 30 IHEFRN C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)c1ccc2ccccc2c1 ZINC000095588809 563189489 /nfs/dbraw/zinc/18/94/89/563189489.db2.gz BNUDCUHAJQYFTO-VZPQPJJMSA-N 0 0 434.536 3.607 1 30 IHEFRN O=[N+]([O-])c1ccc(N=NCCc2nnnn2-c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000012367636 527359793 /nfs/dbraw/zinc/35/97/93/527359793.db2.gz DSVPDGCKBDDOJF-XKZIYDEJSA-N 0 0 444.411 3.786 1 30 IHEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2cccc(C(F)(F)F)c2)[C@@H]1O ZINC000003915565 562939256 /nfs/dbraw/zinc/93/92/56/562939256.db2.gz ITBNVWBYYQOYPQ-MSOLQXFVSA-N 0 0 429.402 3.689 1 30 IHEFRN CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1 ZINC000012504231 562982584 /nfs/dbraw/zinc/98/25/84/562982584.db2.gz UEDKSAKLZBMNMA-QZTJIDSGSA-N 0 0 441.366 3.964 1 30 IHEFRN Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1Cl ZINC000013475468 562988858 /nfs/dbraw/zinc/98/88/58/562988858.db2.gz IACVMGFYAAPRBG-UHFFFAOYSA-N 0 0 433.943 3.519 1 30 IHEFRN CCCCCn1cnc2c1ncnc2C#CC#Cc1ncnc2c1ncn2CCCCC ZINC000026002258 563028235 /nfs/dbraw/zinc/02/82/35/563028235.db2.gz JQGXCVFWZOAYKR-UHFFFAOYSA-N 0 0 426.528 3.750 1 30 IHEFRN C=CCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@]34c3c([nH]c(C)c3C(=O)OC)C(=O)C=C24)cc1 ZINC000028106863 563050735 /nfs/dbraw/zinc/05/07/35/563050735.db2.gz XSQMLUPNSJZETG-JPLJHTPCSA-N 0 0 444.487 3.568 1 30 IHEFRN C=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1 ZINC000028570239 563059036 /nfs/dbraw/zinc/05/90/36/563059036.db2.gz CRFJGLZDKLXKNV-UHFFFAOYSA-N 0 0 440.447 3.686 1 30 IHEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cccc(F)c1 ZINC000028866450 563067240 /nfs/dbraw/zinc/06/72/40/563067240.db2.gz JZUZUEUFXGLEGJ-OAHLLOKOSA-N 0 0 443.697 3.663 1 30 IHEFRN COc1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1OC ZINC000028953663 563070041 /nfs/dbraw/zinc/07/00/41/563070041.db2.gz SHBJUIKBHFNIBC-DEOSSOPVSA-N 0 0 441.549 3.617 1 30 IHEFRN CCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029041269 563072108 /nfs/dbraw/zinc/07/21/08/563072108.db2.gz LGZZNXVTSARFGV-XODNFHPESA-N 0 0 427.508 3.927 1 30 IHEFRN O=C1[C@H](S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCCCN1O ZINC000029129826 563075491 /nfs/dbraw/zinc/07/54/91/563075491.db2.gz JIQWJAWERNKCFL-QGZVFWFLSA-N 0 0 445.415 3.922 1 30 IHEFRN C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OCC(F)(F)F)=C/[C@@H](C)C1 ZINC000029227947 563076912 /nfs/dbraw/zinc/07/69/12/563076912.db2.gz CMYWCROCUXHVPA-JHLWGXAASA-N 0 0 448.478 3.632 1 30 IHEFRN COCCOc1c(OC)cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000029311824 563077644 /nfs/dbraw/zinc/07/76/44/563077644.db2.gz CMEHWFUTPGZWDD-BQYQJAHWSA-N 0 0 432.469 3.651 1 30 IHEFRN COc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1 ZINC000029409508 563079717 /nfs/dbraw/zinc/07/97/17/563079717.db2.gz FMWGXMMOGHTOKI-UHFFFAOYSA-N 0 0 435.615 3.940 1 30 IHEFRN CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(C[C@H](O)c1ccoc1)[C@H](C)C[C@@H]2OC(C)=O ZINC000034199461 563085745 /nfs/dbraw/zinc/08/57/45/563085745.db2.gz ZLTPMSDLOYFJIV-JVESWOHHSA-N 0 0 434.529 3.800 1 30 IHEFRN COc1ccc(-c2c(C(=O)N=C(N)NCc3cc(Cl)cc(Cl)c3)c(C)nn2C)cc1 ZINC000034775857 563087091 /nfs/dbraw/zinc/08/70/91/563087091.db2.gz KCBZDZJRCWQDNY-UHFFFAOYSA-N 0 0 446.338 3.956 1 30 IHEFRN O=C(/C=C/c1ccc2c(c1)nc(COCc1ccccc1)n2CCc1cccnc1)NO ZINC000038359725 563097523 /nfs/dbraw/zinc/09/75/23/563097523.db2.gz HWJMZKSSTQVCAT-PKNBQFBNSA-N 0 0 428.492 3.909 1 30 IHEFRN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@H]1c1ccccc1 ZINC000040939520 563113294 /nfs/dbraw/zinc/11/32/94/563113294.db2.gz SGDJUHBYOJXDOH-RDPSFJRHSA-N 0 0 438.499 3.894 1 30 IHEFRN CCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043677083 563121057 /nfs/dbraw/zinc/12/10/57/563121057.db2.gz JDARUMFHLMYJOE-OXQOHEQNSA-N 0 0 429.533 3.608 1 30 IHEFRN Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12 ZINC000045285422 563128192 /nfs/dbraw/zinc/12/81/92/563128192.db2.gz LLTNWTYFGBIZTB-AWEZNQCLSA-N 0 0 442.449 3.554 1 30 IHEFRN CC1=C(CCCNS(=O)(=O)c2ccc(C)cc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 ZINC000045335253 563131296 /nfs/dbraw/zinc/13/12/96/563131296.db2.gz KVOAONPOBAVCBD-QHCPKHFHSA-N 0 0 427.566 3.740 1 30 IHEFRN CSC(=S)[C@H](C#N)C(=O)N1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O ZINC000058482509 563143517 /nfs/dbraw/zinc/14/35/17/563143517.db2.gz HFQCUSJHMOGWQF-VVUWUOFOSA-N 0 0 447.541 3.580 1 30 IHEFRN CC(=O)C1=C(C)C[C@@]2(CC1)C(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S2(=O)=O ZINC000072136732 563164142 /nfs/dbraw/zinc/16/41/42/563164142.db2.gz UFJGMDDMHLKROX-NOZRDPDXSA-N 0 0 437.561 3.841 1 30 IHEFRN CC(C)=CC[C@@H](OC(=O)C[C@H](O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000072141137 563164613 /nfs/dbraw/zinc/16/46/13/563164613.db2.gz FQZGAGPQXLTVBQ-PZJWPPBQSA-N 0 0 436.460 3.795 1 30 IHEFRN CC(C)CCN([C@H](COC(C)(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073156647 563169116 /nfs/dbraw/zinc/16/91/16/563169116.db2.gz PHVICSOQJHYLEW-HXUWFJFHSA-N 0 0 436.574 3.566 1 30 IHEFRN N#Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1 ZINC000073196227 563169924 /nfs/dbraw/zinc/16/99/24/563169924.db2.gz KBQPKERQLDEPSV-UHFFFAOYSA-N 0 0 432.386 3.553 1 30 IHEFRN C=C1C(=O)C(C2=CC(=O)c3ccccc3C2=O)=C(C2=CC(=O)c3ccccc3C2=O)C(=O)C1C ZINC000073242984 563171434 /nfs/dbraw/zinc/17/14/34/563171434.db2.gz OSWPSTPGHQHTSY-UHFFFAOYSA-N 0 0 448.430 3.782 1 30 IHEFRN Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c3ncnc4N)nc12 ZINC000095565914 563183395 /nfs/dbraw/zinc/18/33/95/563183395.db2.gz NBTFOALAEXARNT-UHFFFAOYSA-N 0 0 426.871 3.901 1 30 IHEFRN COc1cccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095581300 563187605 /nfs/dbraw/zinc/18/76/05/563187605.db2.gz XDLCIHHAULONSP-NRFANRHFSA-N 0 0 443.551 3.985 1 30 IHEFRN COc1cccc(C#Cc2ccc([C@H]3[C@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1 ZINC000095897855 563194971 /nfs/dbraw/zinc/19/49/71/563194971.db2.gz JGNYIVKPSOBVHK-NXCFDTQHSA-N 0 0 428.532 3.854 1 30 IHEFRN C[C@@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4[C@@H](C=O)[C@]5(O)C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)O[C@@]12CC[C@@H](C)CO2 ZINC000100777145 574418715 /nfs/dbraw/zinc/41/87/15/574418715.db2.gz GKGKOBNJESCNOE-XZEDTVNBSA-N 0 0 446.628 3.944 1 30 endogenous,in-man IHEFRN C=C1[C@H]2C[C@]3([C@H]1OC(=O)/C(C)=C\C)[C@@H](O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]1(C)[C@]3(O)CC2 ZINC000095913635 291364348 /nfs/dbraw/zinc/36/43/48/291364348.db2.gz OUWGFCGQOKPDRE-BGKCHUKKSA-N 0 0 446.584 3.702 1 30 biogenic,in-vitro IHEFRN COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)c1 ZINC000004238393 562942827 /nfs/dbraw/zinc/94/28/27/562942827.db2.gz MWNXECGGOBMPBZ-UHFFFAOYSA-N 0 0 426.480 3.638 1 30 IHEFRN C[C@@H]1S/C(=N\N=C2/C(=O)Nc3ccc(Br)cc32)N(C2CCCCC2)C1=O ZINC000006041452 562946100 /nfs/dbraw/zinc/94/61/00/562946100.db2.gz DKOSLWXQYNFCNG-FMDNFLHSSA-N 0 0 435.347 3.758 1 30 IHEFRN CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C#N)COCc1ccccc1 ZINC000014972187 563016649 /nfs/dbraw/zinc/01/66/49/563016649.db2.gz DZMBJKYEIMVZSF-IRLDBZIGSA-N 0 0 432.524 3.538 1 30 IHEFRN COc1ccc([P@@](=O)(OC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000028477257 563055842 /nfs/dbraw/zinc/05/58/42/563055842.db2.gz OXKSBCZGUUDVJJ-JPZYQRIQSA-N 0 0 444.468 3.795 1 30 IHEFRN O=C(/C=C/c1ccc2c(cc(C(=O)c3ccccc3)n2S(=O)(=O)c2ccccc2)c1)NO ZINC000028713172 563063098 /nfs/dbraw/zinc/06/30/98/563063098.db2.gz QDGMLNPUKKIWDJ-WYMLVPIESA-N 0 0 446.484 3.628 1 30 IHEFRN Cc1ccc(NC(=N[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)NC#N)cn1 ZINC000028866306 563067243 /nfs/dbraw/zinc/06/72/43/563067243.db2.gz WGDNJXFQVGXCPO-MRXNPFEDSA-N 0 0 439.734 3.832 1 30 IHEFRN C=CCCCCCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O ZINC000029041997 563072140 /nfs/dbraw/zinc/07/21/40/563072140.db2.gz UNVIKJZRLTXMOH-GOTSBHOMSA-N 0 0 441.616 3.758 1 30 IHEFRN O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO ZINC000029069673 563073887 /nfs/dbraw/zinc/07/38/87/563073887.db2.gz RUSJYWZWAOCFFO-UHFFFAOYSA-N 0 0 439.491 3.917 1 30 IHEFRN COc1ccc(S(=O)(=O)[C@@H](CCc2ccccc2)CC(=O)NO)cc1OC1CCCC1 ZINC000029398550 563079263 /nfs/dbraw/zinc/07/92/63/563079263.db2.gz RDXNYSSQQZEEJF-FQEVSTJZSA-N 0 0 447.553 3.687 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc(S(C)(=O)=O)sc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000029405167 563079556 /nfs/dbraw/zinc/07/95/56/563079556.db2.gz PCXZXUAMFDPJAK-ZARCDORASA-N 0 0 433.639 3.868 1 30 IHEFRN CCCCCc1ccc(N2C(=O)N[C@]3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1 ZINC000040379827 563099616 /nfs/dbraw/zinc/09/96/16/563099616.db2.gz CNHTXGFKRXLTSK-DEOSSOPVSA-N 0 0 447.516 3.894 1 30 IHEFRN CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1cc(C=NNc3ccccn3)ccc1c2=O ZINC000040863843 563108551 /nfs/dbraw/zinc/10/85/51/563108551.db2.gz KSWNKYNSNDRMHB-BRJLIKDPSA-N 0 0 431.404 3.638 1 30 IHEFRN CCCCCCCCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl ZINC000043382066 563120213 /nfs/dbraw/zinc/12/02/13/563120213.db2.gz XNPNRQOMPILZIB-ALCWZJMGSA-N 0 0 431.921 3.865 1 30 IHEFRN CCOC(=O)CCCCCOCC#Cc1ccc2c(c1)c(=O)c(C(=O)OCC)cn2CC ZINC000058590547 563145425 /nfs/dbraw/zinc/14/54/25/563145425.db2.gz YYJNNRSFDUDIMB-UHFFFAOYSA-N 0 0 441.524 3.690 1 30 IHEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC/C(=N\[C@H]5CCNNC5=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000073196059 563169900 /nfs/dbraw/zinc/16/99/00/563169900.db2.gz YMDJHKGPZCXOCU-DRVBZZHJSA-N 0 0 429.605 3.795 1 30 IHEFRN C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1C#N)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000073223006 563170778 /nfs/dbraw/zinc/17/07/78/563170778.db2.gz IVZCTPOSLHYVDI-CQSZACIVSA-N 0 0 431.533 3.786 1 30 IHEFRN C#CCOC(=O)C[C@H]1c2cc(-c3ccc(NCC)cc3)ccc2OC(N)=C1C(=O)OCC ZINC000095561190 563182324 /nfs/dbraw/zinc/18/23/24/563182324.db2.gz NTISAIRUXGXIDQ-FQEVSTJZSA-N 0 0 434.492 3.561 1 30 IHEFRN COc1ccc(-c2nc3cc(F)ccc3o2)cc1NC(=O)NCCCCCC(=O)NO ZINC000003818721 562938662 /nfs/dbraw/zinc/93/86/62/562938662.db2.gz QWYOZEWEIZHUMD-UHFFFAOYSA-N 0 0 430.436 3.830 1 30 IHEFRN CC(C)(O)[C@H]1O[C@@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O ZINC000008036053 562949100 /nfs/dbraw/zinc/94/91/00/562949100.db2.gz ACNHBCIZLNNLRS-KWSNMMCTSA-N 0 0 435.564 3.957 1 30 IHEFRN C#Cc1cccc(C(=O)NCc2nc(-c3ccccc3NC(=O)[C@@H]3CCCO3)oc2C)c1 ZINC000011970171 562979970 /nfs/dbraw/zinc/97/99/70/562979970.db2.gz LFMOFAHRHPFQKY-QFIPXVFZSA-N 0 0 429.476 3.679 1 30 IHEFRN C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCCC(C)C)S(=O)(=O)c2ccccc21 ZINC000012478901 562982383 /nfs/dbraw/zinc/98/23/83/562982383.db2.gz JXMMQZQLHUOKNC-QFIPXVFZSA-N 0 0 426.582 3.868 3 30 IHEFRN O=[N+]([O-])c1cc2c(cc1Cl)ncnc2N1CCN(C(=S)NCc2ccccc2)CC1 ZINC000013538378 562992600 /nfs/dbraw/zinc/99/26/00/562992600.db2.gz YKPSNCOYXMNBLI-UHFFFAOYSA-N 0 0 442.932 3.799 1 30 IHEFRN O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000013797786 563007556 /nfs/dbraw/zinc/00/75/56/563007556.db2.gz GSLSWNSJTMLFSO-OAQYLSRUSA-N 0 0 442.924 3.628 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)C(C)C)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000026183759 563029785 /nfs/dbraw/zinc/02/97/85/563029785.db2.gz BVUUDKYRQIKWHN-MHFKKGHZSA-N 0 0 444.641 3.791 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(C)c5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000026188134 563029861 /nfs/dbraw/zinc/02/98/61/563029861.db2.gz YGJRPZQWJUJYRN-BUQSZDIKSA-N 0 0 428.598 3.627 1 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)CCC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000026187171 563029908 /nfs/dbraw/zinc/02/99/08/563029908.db2.gz HRIWPGUNHJWWDX-MHFKKGHZSA-N 0 0 444.641 3.793 1 30 IHEFRN CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC(C(C)=O)=C1[C@@]3(C)CC(=O)O[C@@H]3CC[C@@]21C ZINC000027191043 563040317 /nfs/dbraw/zinc/04/03/17/563040317.db2.gz MAYXKKWXPOKMNG-YNJKOYDBSA-N 0 0 440.492 3.661 1 30 IHEFRN CC(=O)Nc1ccc(CC2=NN[C@@](C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1 ZINC000028710399 563062503 /nfs/dbraw/zinc/06/25/03/563062503.db2.gz WHAHZUFSTBZDKH-OAQYLSRUSA-N 0 0 443.429 3.825 1 30 IHEFRN NC(N)=NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1 ZINC000028819119 563065115 /nfs/dbraw/zinc/06/51/15/563065115.db2.gz CMCYLKRJRAREGO-UHFFFAOYSA-N 0 0 446.492 3.844 1 30 IHEFRN CNc1ccc(C#Cc2cnc(OCCOCCOCCF)c(Br)c2)cc1 ZINC000028822529 563065623 /nfs/dbraw/zinc/06/56/23/563065623.db2.gz NXCGPCCUSYQNMB-UHFFFAOYSA-N 0 0 437.309 3.667 1 30 IHEFRN C#CCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1 ZINC000028888943 563068286 /nfs/dbraw/zinc/06/82/86/563068286.db2.gz RQIDVTRPNFDIPM-UHFFFAOYSA-N 0 0 434.359 3.784 1 30 IHEFRN Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000028979318 563071498 /nfs/dbraw/zinc/07/14/98/563071498.db2.gz HYTRMQSKFNHZJQ-FYYLOGMGSA-N 0 0 433.508 3.916 1 30 IHEFRN COc1cc(CNC2=CC(=O)c3nc(-c4ccccc4)ccc3C2=O)cc(OC)c1OC ZINC000029054452 563073281 /nfs/dbraw/zinc/07/32/81/563073281.db2.gz KQLWCEMOAGDYLB-UHFFFAOYSA-N 0 0 430.460 3.827 1 30 IHEFRN CON=C(N)c1ccc(-c2cn3cc(-c4ccc(C(N)=NOC)cc4)cc(C)c3n2)cc1 ZINC000029124277 563074141 /nfs/dbraw/zinc/07/41/41/563074141.db2.gz CYPGHAATRGLEGJ-UHFFFAOYSA-N 0 0 428.496 3.510 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccoc2)[C@H](c2ccccc2)C1 ZINC000029128576 563075198 /nfs/dbraw/zinc/07/51/98/563075198.db2.gz LHUZQSJUWNSCSM-QHCPKHFHSA-N 0 0 427.508 3.965 1 30 IHEFRN COc1ccc(-c2[nH]nc(C)c2C(=O)N=C(N)NCc2cc(Cl)cc(Cl)c2)cc1 ZINC000034775859 563087069 /nfs/dbraw/zinc/08/70/69/563087069.db2.gz KHDLJFQXWPEEGG-UHFFFAOYSA-N 0 0 432.311 3.945 1 30 IHEFRN CC(C)C[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)[C@@H](O)CS ZINC000034801705 563087416 /nfs/dbraw/zinc/08/74/16/563087416.db2.gz SURPMIPINKUUFC-VABKMULXSA-N 0 0 448.673 3.754 1 30 IHEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2ccc(F)cc2Cl)cc1 ZINC000034802679 563087682 /nfs/dbraw/zinc/08/76/82/563087682.db2.gz MRCLOMIKGGVPTK-SNVBAGLBSA-N 0 0 436.896 3.851 1 30 IHEFRN Nc1cccc(-c2cn(-c3cc4cc(C#CC5(O)CCCCC5)ccc4oc3=O)nn2)c1 ZINC000036388799 563094875 /nfs/dbraw/zinc/09/48/75/563094875.db2.gz OELQMOPWQVEGFO-UHFFFAOYSA-N 0 0 426.476 3.670 3 30 IHEFRN CC(C)=C1C[C@@](CO)(COC(=O)CCOc2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O ZINC000040949410 563113726 /nfs/dbraw/zinc/11/37/26/563113726.db2.gz LRHWSAFUUBKSML-HHHXNRCGSA-N 0 0 448.515 3.721 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@@H](OC(=O)CC)c2ccc(Cl)cc2)cc1OC ZINC000042964644 563116257 /nfs/dbraw/zinc/11/62/57/563116257.db2.gz WFHJBXIPFFOZBQ-QFIPXVFZSA-N 0 0 429.900 3.714 1 30 IHEFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC#Cc2ccccc2C#CCC1 ZINC000043020127 563117144 /nfs/dbraw/zinc/11/71/44/563117144.db2.gz OGMJLVDSLJNDRF-DEOSSOPVSA-N 0 0 428.532 3.758 1 30 IHEFRN CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000043307950 563120026 /nfs/dbraw/zinc/12/00/26/563120026.db2.gz OSQGZJFFNIFUAE-SFTDATJTSA-N 0 0 439.641 3.987 1 30 IHEFRN CSC(=S)[C@H](C#N)C(=O)N1NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000045302772 563129609 /nfs/dbraw/zinc/12/96/09/563129609.db2.gz HFQCUSJHMOGWQF-ARZKPCJCSA-N 0 0 447.541 3.580 1 30 IHEFRN COc1ccc(CCCC(=O)N[C@@H](N=C(NC#N)Nc2cccnc2C)C(C)(C)C)cc1 ZINC000045505813 563134790 /nfs/dbraw/zinc/13/47/90/563134790.db2.gz TUVRBDROWOZYTA-QFIPXVFZSA-N 0 0 436.560 3.749 1 30 IHEFRN Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1 ZINC000064526563 563154411 /nfs/dbraw/zinc/15/44/11/563154411.db2.gz JAEOMAZCAGUYJH-UHFFFAOYSA-N 0 0 442.523 3.937 1 30 IHEFRN CCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCOCC1 ZINC000064560299 563156165 /nfs/dbraw/zinc/15/61/65/563156165.db2.gz CNUDMERXWQKAKP-NRFANRHFSA-N 0 0 438.609 3.690 1 30 IHEFRN CCOc1ccc2ccc(S(=O)(=O)N(CCC(C)C)[C@@H](C(=O)NO)C(C)C)cc2c1 ZINC000073167985 563169685 /nfs/dbraw/zinc/16/96/85/563169685.db2.gz GXINZIOTECAGST-OAQYLSRUSA-N 0 0 436.574 3.805 1 30 IHEFRN CC(=O)C1=C(C)N(c2ccccc2)[C@@]2(O)C3=C(C(=O)C[C@@]12Cl)C(=O)c1ccccc1C3=O ZINC000073333144 563172474 /nfs/dbraw/zinc/17/24/74/563172474.db2.gz SDEXRDSIOLKIPO-JWQCQUIFSA-N 0 0 447.874 3.867 1 30 IHEFRN CN1c2ccc(C#Cc3cccnc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO ZINC000095878554 563194872 /nfs/dbraw/zinc/19/48/72/563194872.db2.gz TVGDYLSRILWCFN-HRNNMHKYSA-N 0 0 441.506 3.635 1 30 IHEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(O)[C@H](C(=O)O[C@@H](C)[C@@H]4C)[C@H]3C2=CO1 ZINC000096909116 563197771 /nfs/dbraw/zinc/19/77/71/563197771.db2.gz VFAOIGZBHFMFIU-OTCQKMDGSA-N 0 0 434.916 3.754 1 30 IHEFRN C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc(S(C)(=O)=O)sc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000036107912 581091742 /nfs/dbraw/zinc/09/17/42/581091742.db2.gz PCXZXUAMFDPJAK-WUVAXRMDSA-N 0 0 433.639 3.868 1 30 IHEFRN CC(C)=CC(=O)O/C=C/[C@H]1[C@@H](CC(C)=O)C(=O)C(CO)=CC[C@]1(C)C/C=C/C(C)(C)O ZINC000095911273 291364339 /nfs/dbraw/zinc/36/43/39/291364339.db2.gz IKQKKJHNBJMDBL-YYDJBVLTSA-N 0 0 432.557 3.836 1 30 biogenic,in-vitro IHEFRN CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@H]3O[C@]4(O)[C@H](C)[C@@H](C)OC(=O)[C@]4(C)[C@H]3C2=CO1 ZINC000059588447 291367444 /nfs/dbraw/zinc/36/74/44/291367444.db2.gz ZHTRXSJSZUDXQD-AJBSYAMJSA-N 0 0 434.916 3.754 1 30 biogenic,in-vitro IHEFRN C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1 ZINC000003821596 562938764 /nfs/dbraw/zinc/93/87/64/562938764.db2.gz AALOSJKQIIRSAO-ZRBLBEILSA-N 0 0 436.552 3.957 1 30 IHEFRN CC1(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]2(C)C=C[C@@H]1O ZINC000003978935 562940315 /nfs/dbraw/zinc/94/03/15/562940315.db2.gz APNJDIVXMGGHDX-PESSHVGISA-N 0 0 440.536 3.990 1 30 in-vitro IHEFRN Cc1ccc(S(=O)(=O)OCC[C@H]2CN(C(=O)OCc3ccccc3)C(C)(C)O2)cc1 ZINC000005837539 562945039 /nfs/dbraw/zinc/94/50/39/562945039.db2.gz DLKXMLAAIHDLTB-IBGZPJMESA-N 0 0 433.526 3.864 1 30 IHEFRN C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1 ZINC000013118553 562984589 /nfs/dbraw/zinc/98/45/89/562984589.db2.gz BCZCZTXIPSSBTP-YDIMBITNSA-N 0 0 427.497 3.780 3 30 IHEFRN CCn1nccc1NC(=O)c1ccc(C)c(Nc2nc(N)nc(NC3CCCC3)c2C#N)c1 ZINC000013674019 563000260 /nfs/dbraw/zinc/00/02/60/563000260.db2.gz GDCTXLFXTKDKOE-UHFFFAOYSA-N 0 0 445.531 3.806 1 30 IHEFRN C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O ZINC000013817011 563009422 /nfs/dbraw/zinc/00/94/22/563009422.db2.gz RZLGKXYUDXZXKY-DEOSSOPVSA-N 0 0 441.549 3.631 3 30 IHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(=O)(=O)C(C)C)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026183754 563029799 /nfs/dbraw/zinc/02/97/99/563029799.db2.gz BVUUDKYRQIKWHN-RJIPSCKYSA-N 0 0 444.641 3.791 1 30 IHEFRN C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1 ZINC000027887940 563047964 /nfs/dbraw/zinc/04/79/64/563047964.db2.gz SJOLLEWVTKDCTH-XPGKHFPBSA-N 0 0 442.559 3.733 1 30 IHEFRN CCCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C ZINC000028394297 563054545 /nfs/dbraw/zinc/05/45/45/563054545.db2.gz 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442.552 3.944 1 30 IHEFRN COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)C[C@@H]2OC(C)=O)cc1 ZINC000034207144 563085749 /nfs/dbraw/zinc/08/57/49/563085749.db2.gz HFDZWFUAVBAZIC-SNFPTOCBSA-N 0 0 427.453 3.797 1 30 IHEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(Cl)c2F)cc1 ZINC000034802673 563087680 /nfs/dbraw/zinc/08/76/80/563087680.db2.gz GAHOVBNLGUPJLB-SNVBAGLBSA-N 0 0 436.896 3.851 1 30 IHEFRN CCN=C1NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000058591759 563145520 /nfs/dbraw/zinc/14/55/20/563145520.db2.gz DJABFSKRSPBFDM-JAIQZWGSSA-N 0 0 433.487 3.677 1 30 IHEFRN NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(O)cc(Br)c1 ZINC000064512249 563154140 /nfs/dbraw/zinc/15/41/40/563154140.db2.gz PWIIBRZZZZNLFE-AQTBWJFISA-N 0 0 429.137 3.503 1 30 in-vivo IHEFRN O=C(N[C@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br)c1ccccc1 ZINC000066113685 563159165 /nfs/dbraw/zinc/15/91/65/563159165.db2.gz KSOFXZFFKDPHAJ-AZUAARDMSA-N 0 0 440.293 3.895 1 30 IHEFRN O=CCCN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)OCc2ccccc2)C1=O ZINC000073137957 563168729 /nfs/dbraw/zinc/16/87/29/563168729.db2.gz NNTBEZJQQFBLKP-DEOSSOPVSA-N 0 0 441.487 3.712 1 30 IHEFRN CC(C)[C@H](C(=O)NO)N(CCc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073160449 563169351 /nfs/dbraw/zinc/16/93/51/563169351.db2.gz ZHMDSAFJPANUBJ-JOCHJYFZSA-N 0 0 426.538 3.603 1 30 IHEFRN Cn1c(Br)c(Br)c2c1C(=O)NCC/C2=N\OCC1CCCCC1 ZINC000084740886 563179112 /nfs/dbraw/zinc/17/91/12/563179112.db2.gz SZNFYQHKAMRORT-RGVLZGJSSA-N 0 0 447.171 3.985 1 30 IHEFRN CSc1cccc2c3c([nH]c21)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3 ZINC000095553941 563181144 /nfs/dbraw/zinc/18/11/44/563181144.db2.gz IAKLMYSRERBHEH-IAGOWNOFSA-N 0 0 436.581 3.753 1 30 IHEFRN Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H]1CO ZINC000095897406 563194960 /nfs/dbraw/zinc/19/49/60/563194960.db2.gz FBOYVZLONBDVRN-MZKUHISZSA-N 0 0 448.588 3.968 1 30 IHEFRN Cc1ccc(-c2cn([C@@H]3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1 ZINC000096934602 563199383 /nfs/dbraw/zinc/19/93/83/563199383.db2.gz TYUUJEFKDGPGTI-MRXNPFEDSA-N 0 0 436.265 3.702 1 30 IHEFRN COC1=C(c2ccc(O)cc2)C(=O)C(OC(=O)c2ccccc2)=C(c2ccc(O)cc2)C1=O ZINC000085970028 291368417 /nfs/dbraw/zinc/36/84/17/291368417.db2.gz HEMLZBDBIFMMOI-UHFFFAOYSA-N 0 0 442.423 3.875 1 30 biogenic,in-vitro IHEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O ZINC000003870364 562939146 /nfs/dbraw/zinc/93/91/46/562939146.db2.gz USPFJPDEADLGIG-QHCPKHFHSA-N 0 0 435.487 3.957 1 30 in-vitro IHEFRN COC(=O)[C@H](CC[C@H]1C=CN(S(=O)(=O)c2ccc(C)cc2)C1)/N=C/c1ccccc1 ZINC000006040569 562946028 /nfs/dbraw/zinc/94/60/28/562946028.db2.gz IWBQIMFWJBSYEE-VGWIDUNESA-N 0 0 426.538 3.570 1 30 IHEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2ccc(Cl)c(Cl)c2)[C@@H]1O ZINC000013742851 563003519 /nfs/dbraw/zinc/00/35/19/563003519.db2.gz DDDSHAXAGFNKCQ-MSOLQXFVSA-N 0 0 430.295 3.977 1 30 IHEFRN CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)NO)cc2)nc(N)n1 ZINC000026379267 563031348 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/nfs/dbraw/zinc/05/83/80/563058380.db2.gz QRIKYIQZKJGFRB-UHFFFAOYSA-N 0 0 443.488 3.970 1 30 IHEFRN C[C@H]1CCCC[C@@H]1Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 ZINC000028569981 563059051 /nfs/dbraw/zinc/05/90/51/563059051.db2.gz QPOBNGHUYRNRMW-FZMZJTMJSA-N 0 0 428.436 3.519 1 30 IHEFRN Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(C#N)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041644 563072150 /nfs/dbraw/zinc/07/21/50/563072150.db2.gz IMNOAYWUEQMUEH-UHFFFAOYSA-N 0 0 428.452 3.737 1 30 IHEFRN C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000029126703 563074760 /nfs/dbraw/zinc/07/47/60/563074760.db2.gz GTBOXRDQJBYSAX-QFIPXVFZSA-N 0 0 445.437 3.776 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccco2)[C@@H](c2ccccc2)C1 ZINC000029129017 563075286 /nfs/dbraw/zinc/07/52/86/563075286.db2.gz OTWDUGHBEGSMRY-HSZRJFAPSA-N 0 0 427.508 3.965 1 30 IHEFRN Cc1ccc(N(/C=N/c2ccn([C@@H]3CS[C@H](CO)O3)c(=O)n2)c2ccc(C)cc2)cc1 ZINC000032139179 563084222 /nfs/dbraw/zinc/08/42/22/563084222.db2.gz KSOPLBGTHVWPGH-PFVGNDRKSA-N 0 0 436.537 3.939 1 30 IHEFRN COc1ccc(S(=O)(=O)ON2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1 ZINC000034074637 563085481 /nfs/dbraw/zinc/08/54/81/563085481.db2.gz CRZQFTCOTCLRHB-PGMHBOJBSA-N 0 0 434.473 3.646 1 30 IHEFRN COc1cc(CC(=O)N[C@H](N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc(OC)c1 ZINC000040423696 563102783 /nfs/dbraw/zinc/10/27/83/563102783.db2.gz HJJJATPGUCNMJS-JOCHJYFZSA-N 0 0 437.544 3.582 1 30 IHEFRN C=CCOc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](O)C2)ccc1OC ZINC000040585310 563105540 /nfs/dbraw/zinc/10/55/40/563105540.db2.gz ZHEUJGXLPQCIIW-KRWDZBQOSA-N 0 0 426.465 3.530 1 30 IHEFRN CCOC(=O)C=CC(=O)Cc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040835665 563107264 /nfs/dbraw/zinc/10/72/64/563107264.db2.gz IKNHQEAFTSNSRB-VOTSOKGWSA-N 0 0 441.285 3.762 1 30 IHEFRN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1c1ccccc1 ZINC000040939524 563113296 /nfs/dbraw/zinc/11/32/96/563113296.db2.gz SGDJUHBYOJXDOH-YKSBVNFPSA-N 0 0 438.499 3.894 1 30 IHEFRN CC(C)N1C(=O)C(=O)N=C1NC(=NOCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 ZINC000066065944 563156968 /nfs/dbraw/zinc/15/69/68/563156968.db2.gz NWBXOXQOPYSFDF-UHFFFAOYSA-N 0 0 448.310 3.616 1 30 IHEFRN CSc1nc2c(c(=O)n1C)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000066111762 563158905 /nfs/dbraw/zinc/15/89/05/563158905.db2.gz JEWRBILALXNBKY-OAHLLOKOSA-N 0 0 426.498 3.611 1 30 IHEFRN O=C(N[C@H]1C(=O)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br)c1ccccc1 ZINC000066113682 563159195 /nfs/dbraw/zinc/15/91/95/563159195.db2.gz KSOFXZFFKDPHAJ-UYAOXDASSA-N 0 0 440.293 3.895 1 30 IHEFRN CC(=O)C1=C(C)C[C@]2(CC1)C(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)S2(=O)=O ZINC000072136731 563164199 /nfs/dbraw/zinc/16/41/99/563164199.db2.gz UFJGMDDMHLKROX-ILBGXUMGSA-N 0 0 437.561 3.841 1 30 IHEFRN Cn1c(Br)c(Br)c2c1C(=O)NCC/C2=N\OCc1ccccc1 ZINC000084731105 563178550 /nfs/dbraw/zinc/17/85/50/563178550.db2.gz GLYONXVTDGWRBN-RGVLZGJSSA-N 0 0 441.123 3.605 1 30 IHEFRN C[N+](C)(C)[C@H](CCOc1c(Cl)cc(Br)cc1Br)C(=O)[O-] ZINC000095562180 563182587 /nfs/dbraw/zinc/18/25/87/563182587.db2.gz DPIQYBZEUBXFFD-LLVKDONJSA-O 0 0 430.544 3.793 1 30 IHEFRN C#CCOC(=O)C[C@H]1c2cc(-c3cccc(NCC)c3)ccc2OC(N)=C1C(=O)OCC ZINC000095563556 563182927 /nfs/dbraw/zinc/18/29/27/563182927.db2.gz YJYYEQDLEBCYEJ-FQEVSTJZSA-N 0 0 434.492 3.561 1 30 IHEFRN CC1(C)C=C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000003984047 560193040 /nfs/dbraw/zinc/19/30/40/560193040.db2.gz SXFXFQVJKHWBJX-VUEQOHNCSA-N 0 0 442.552 3.782 1 30 in-vitro IHEFRN C[C@H]1S/C(=N\N=C2\C(=O)Nc3ccc(Br)cc32)N(C2CCCCC2)C1=O ZINC000001662558 562924299 /nfs/dbraw/zinc/92/42/99/562924299.db2.gz DKOSLWXQYNFCNG-YUHUDEOQSA-N 0 0 435.347 3.758 1 30 IHEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](N=C(NC#N)Nc2ccc(C(F)(F)F)cc2)[C@@H]1O ZINC000003915558 562939260 /nfs/dbraw/zinc/93/92/60/562939260.db2.gz IWYMDSMFMNFDSG-MSOLQXFVSA-N 0 0 429.402 3.689 1 30 IHEFRN CN(CC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013729251 563001644 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WBBDAFNZCVVXMZ-KCXAZCMYSA-N 0 0 448.322 3.573 1 30 IHEFRN N#Cc1ccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3[C@@H]2OC[C@@H](O)[C@H]2O)cc1 ZINC000013674251 563000272 /nfs/dbraw/zinc/00/02/72/563000272.db2.gz GZFKXUDHQZUPOS-KKLQWCBXSA-N 0 0 447.882 3.618 1 30 IHEFRN COCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013817061 563009356 /nfs/dbraw/zinc/00/93/56/563009356.db2.gz AIYQITPOMQUJRM-QHCPKHFHSA-N 0 0 427.522 3.505 3 30 IHEFRN CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc2c(c1)OCO2 ZINC000013817139 563009462 /nfs/dbraw/zinc/00/94/62/563009462.db2.gz XDYJMZDHRJPVHL-VWLOTQADSA-N 0 0 437.492 3.979 3 30 IHEFRN CC(=O)CN1CCN(c2ccc(-c3cccc([C@H](CC(C)C)C(=O)NCC#N)c3)cc2)CC1 ZINC000027197120 563040502 /nfs/dbraw/zinc/04/05/02/563040502.db2.gz VERRQZHHHXASLV-SANMLTNESA-N 0 0 446.595 3.834 1 30 IHEFRN CCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@]34c3c([nH]c(C)c3C(=O)OC)C(=O)C=C24)cc1 ZINC000028094801 563050418 /nfs/dbraw/zinc/05/04/18/563050418.db2.gz WFYZCTGJZSINSQ-JPLJHTPCSA-N 0 0 446.503 3.792 1 30 IHEFRN C[C@@H]1CCCC[C@@H]1Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 ZINC000028565738 563058122 /nfs/dbraw/zinc/05/81/22/563058122.db2.gz PDEDSKCRWCNEHE-RISCZKNCSA-N 0 0 427.452 3.552 1 30 IHEFRN CCOc1cccc(Nc2nc(Nc3cccc(NC(C)=O)c3)nc3c(C#N)cnn32)c1 ZINC000028708003 563062177 /nfs/dbraw/zinc/06/21/77/563062177.db2.gz ZDSIIYNOURJMOC-UHFFFAOYSA-N 0 0 428.456 3.840 1 30 IHEFRN COc1cccc(OC)c1S(=O)(=O)N1CCC2=CC(=O)CC[C@]2(Cc2ccccc2)C1 ZINC000028953666 563070020 /nfs/dbraw/zinc/07/00/20/563070020.db2.gz ZTWWDFAWJQKCQO-DEOSSOPVSA-N 0 0 441.549 3.617 1 30 IHEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2cccnc2)[C@H](c2ccccc2)C1 ZINC000029129106 563075428 /nfs/dbraw/zinc/07/54/28/563075428.db2.gz RFQJPKLHHZWERI-DEOSSOPVSA-N 0 0 438.535 3.767 1 30 IHEFRN CC(=O)c1cccc(S(=O)(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000036638251 563095809 /nfs/dbraw/zinc/09/58/09/563095809.db2.gz LGIFPZFKFTWGPU-UHFFFAOYSA-N 0 0 436.537 3.706 1 30 IHEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2cccc(C)c2)C(C)(C)C)cc1OC 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