smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N ZINC000000660091 193875914 /nfs/dbraw/zinc/87/59/14/193875914.db2.gz JPZJUHQIJVGZLZ-UHFFFAOYSA-N 0 0 438.530 4.582 50 30 IJEARN N#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)Cl ZINC000095682189 526428980 /nfs/dbraw/zinc/42/89/80/526428980.db2.gz LEALPJJULCBRTE-IUYQGCFVSA-N 0 0 433.318 4.734 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(Cl)c1)C(=O)C(C)C ZINC000036049625 518759228 /nfs/dbraw/zinc/75/92/28/518759228.db2.gz YXXXEFFGPBXCJP-UHFFFAOYSA-N 0 0 436.943 4.802 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1 ZINC000012739673 518782379 /nfs/dbraw/zinc/78/23/79/518782379.db2.gz OCSJCBPBMHJWMW-UHFFFAOYSA-N 0 0 434.974 4.702 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000000974715 518834634 /nfs/dbraw/zinc/83/46/34/518834634.db2.gz KKPALCADOWYMCA-XDHOZWIPSA-N 0 0 442.518 4.570 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000002081724 519001980 /nfs/dbraw/zinc/00/19/80/519001980.db2.gz YAVOWLNTQYCDFK-MHWRWJLKSA-N 0 0 432.245 4.506 50 30 IJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21 ZINC000064656523 519073727 /nfs/dbraw/zinc/07/37/27/519073727.db2.gz IBWRBPUNPWKMDL-QGZVFWFLSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 ZINC000002340484 519081938 /nfs/dbraw/zinc/08/19/38/519081938.db2.gz UUNNDRSZSULUPX-UHFFFAOYSA-N 0 0 434.302 4.577 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(C)c1 ZINC000012409776 519167532 /nfs/dbraw/zinc/16/75/32/519167532.db2.gz NFNYZHVDNPEFSH-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1C ZINC000013163281 519169107 /nfs/dbraw/zinc/16/91/07/519169107.db2.gz RVFYZZCNUPYKGU-DEOSSOPVSA-N 0 0 444.531 4.578 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1C ZINC000003289237 519169500 /nfs/dbraw/zinc/16/95/00/519169500.db2.gz YWMWDIIVRGGZPE-UHFFFAOYSA-N 0 0 439.943 4.846 50 30 IJEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1Sc1nnc(C)c(C)c1C#N ZINC000012987255 519183042 /nfs/dbraw/zinc/18/30/42/519183042.db2.gz UYNLWOIOEAHXFJ-UHFFFAOYSA-N 0 0 434.569 4.905 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1CC ZINC000002340765 519185349 /nfs/dbraw/zinc/18/53/49/519185349.db2.gz GMMHVJYNNIJTNG-UHFFFAOYSA-N 0 0 442.972 4.990 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(F)cc1 ZINC000002325827 519213981 /nfs/dbraw/zinc/21/39/81/519213981.db2.gz YVTWHHIAKVADLI-UHFFFAOYSA-N 0 0 447.333 4.764 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](O)c1ccccc1 ZINC000013843435 519217154 /nfs/dbraw/zinc/21/71/54/519217154.db2.gz UASBIKYZZCBITA-GOSISDBHSA-N 0 0 449.363 4.583 50 30 IJEARN C=CCn1c(SCCOc2ccccc2C(C)=O)nc2scc(C3CC3)c2c1=O ZINC000012592517 519235597 /nfs/dbraw/zinc/23/55/97/519235597.db2.gz PHIVKTGKSDTYEO-UHFFFAOYSA-N 0 0 426.563 4.895 50 30 IJEARN C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(Cl)cc1 ZINC000002627522 519238918 /nfs/dbraw/zinc/23/89/18/519238918.db2.gz ULITWVIMHMCDGC-UHFFFAOYSA-N 0 0 444.900 4.852 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O ZINC000012786606 519254860 /nfs/dbraw/zinc/25/48/60/519254860.db2.gz SNGXGZGNSCVOBX-CZUORRHYSA-N 0 0 439.606 4.719 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000012718578 519329011 /nfs/dbraw/zinc/32/90/11/519329011.db2.gz MQLSPKSPKDFRGB-HSZRJFAPSA-N 0 0 431.576 4.842 50 30 IJEARN CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1SCCC#N ZINC000095944787 519796759 /nfs/dbraw/zinc/79/67/59/519796759.db2.gz WJWTUZHCNQFLEA-VBSWXYJSSA-N 0 0 439.625 4.988 50 30 IJEARN CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722597 519868312 /nfs/dbraw/zinc/86/83/12/519868312.db2.gz TZHQBSXTFPRWKK-DEOSSOPVSA-N 0 0 437.565 4.561 50 30 IJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCC)nc3c(C)cccn3c2=O)SC1=S ZINC000100854902 520052031 /nfs/dbraw/zinc/05/20/31/520052031.db2.gz OKLABCJPPIOKCX-SAPNQHFASA-N 0 0 444.626 4.606 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)C1 ZINC000040921425 520267521 /nfs/dbraw/zinc/26/75/21/520267521.db2.gz NBEWAELMLXVAIR-NRFANRHFSA-N 0 0 435.915 4.564 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102856426 520420340 /nfs/dbraw/zinc/42/03/40/520420340.db2.gz XEXNBSOFTGWSII-SBXHHDGASA-N 0 0 442.515 4.801 50 30 IJEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 ZINC000000815929 520792424 /nfs/dbraw/zinc/79/24/24/520792424.db2.gz NJHSJGNVNVCUSP-HXUWFJFHSA-N 0 0 447.348 4.569 50 30 IJEARN CCN(CC)c1ccc(NN=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 ZINC000016678543 520919870 /nfs/dbraw/zinc/91/98/70/520919870.db2.gz DLIQAVOUOQGLPB-UHFFFAOYSA-N 0 0 429.524 4.578 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008440728 521265043 /nfs/dbraw/zinc/26/50/43/521265043.db2.gz RNZMNESFGYPHKK-DFBJGRDBSA-N 0 0 447.531 4.629 50 30 IJEARN CCOc1cccc2cc(-c3nc(-c4ccc(C)cc4)no3)/c(=N/OC(=O)C(C)C)oc21 ZINC000020849020 521435583 /nfs/dbraw/zinc/43/55/83/521435583.db2.gz SWHWRIIDFGXOEB-VYIQYICTSA-N 0 0 433.464 4.872 50 30 IJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OC)c(OCC)c3)C(=O)N2C)cc1 ZINC000016688813 521464558 /nfs/dbraw/zinc/46/45/58/521464558.db2.gz AGIXRDBRTPCZLU-ZSICUCBDSA-N 0 0 440.521 4.504 50 30 IJEARN CCOc1ccccc1N1C(=O)C(=O)C(=C(O)C2CC2)[C@H]1c1ccc(Br)cc1 ZINC000058306442 521514427 /nfs/dbraw/zinc/51/44/27/521514427.db2.gz ILHMMYPDGWVBPU-LJQANCHMSA-N 0 0 442.309 4.727 50 30 IJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984122 521535287 /nfs/dbraw/zinc/53/52/87/521535287.db2.gz IBBXNQVTAAUNTI-UHFFFAOYSA-N 0 0 433.485 4.513 50 30 IJEARN COc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(OC)c1OC(F)F ZINC000096973239 521947932 /nfs/dbraw/zinc/94/79/32/521947932.db2.gz WMKUSMJOBHKKTN-WZUFQYTHSA-N 0 0 441.224 4.726 50 30 IJEARN COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc(OC)c1OC ZINC000012563693 521965844 /nfs/dbraw/zinc/96/58/44/521965844.db2.gz BNLXYBPOIXQFHQ-GHRIWEEISA-N 0 0 444.487 4.818 50 30 IJEARN COc1cc(/C=C\C(=O)c2cccc(-n3cnnn3)c2)ccc1OCc1ccccc1Cl ZINC000096759184 521983775 /nfs/dbraw/zinc/98/37/75/521983775.db2.gz BPLMQTVFXLESBD-LUAWRHEFSA-N 0 0 446.894 4.799 50 30 IJEARN COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)O/N=C(\C)SC)n1 ZINC000008448264 522889378 /nfs/dbraw/zinc/88/93/78/522889378.db2.gz FHHKRHLDMXMJKA-AFUMVMLFSA-N 0 0 439.493 4.806 50 30 IJEARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C ZINC000000659936 522973816 /nfs/dbraw/zinc/97/38/16/522973816.db2.gz KNNVKHHCIYNZHN-PCLIKHOPSA-N 0 0 434.496 4.598 50 30 IJEARN COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCCC(C)C)CC3=O)n2)cc1OC ZINC000013655837 523161959 /nfs/dbraw/zinc/16/19/59/523161959.db2.gz DMDUNXPXKLMFKF-OAHLLOKOSA-N 0 0 429.586 4.554 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 ZINC000102896993 523274562 /nfs/dbraw/zinc/27/45/62/523274562.db2.gz BAYFQVNZRNABPR-MRJHHRETSA-N 0 0 443.565 4.550 50 30 IJEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O ZINC000263586713 523309888 /nfs/dbraw/zinc/30/98/88/523309888.db2.gz XCMQUERMTMMCBA-SYERDGIWSA-N 0 0 429.428 4.507 50 30 biogenic IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012487811 523568739 /nfs/dbraw/zinc/56/87/39/523568739.db2.gz MMEKNTOZAXNHIM-QHCPKHFHSA-N 0 0 428.488 4.997 50 30 IJEARN CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000013563984 523607083 /nfs/dbraw/zinc/60/70/83/523607083.db2.gz UGOSNZOLYFIZAU-JOHJSAGNSA-N 0 0 446.370 4.702 50 30 IJEARN CN1C(=O)/C(=C\c2cccn2-c2ccccc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000013286295 523676635 /nfs/dbraw/zinc/67/66/35/523676635.db2.gz KCSSYSHFGDUCOO-LVCNHQDNSA-N 0 0 444.560 4.548 50 30 IJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000008663926 523700889 /nfs/dbraw/zinc/70/08/89/523700889.db2.gz LVIZQIQQGJMMIR-UCXBAENPSA-N 0 0 441.862 4.949 50 30 IJEARN Cc1ccc(C)c(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 ZINC000020575794 524119791 /nfs/dbraw/zinc/11/97/91/524119791.db2.gz NWYJYUHUCHXDQZ-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(NC3CCCCC3)s2)c1 ZINC000003286506 524409217 /nfs/dbraw/zinc/40/92/17/524409217.db2.gz QPWDJLMPKOUZDW-UHFFFAOYSA-N 0 0 429.615 4.939 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)c1 ZINC000020134242 524464812 /nfs/dbraw/zinc/46/48/12/524464812.db2.gz NSHVIPONEOGEHQ-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccccc3F)S2(=O)=O)cc1 ZINC000020575673 524485798 /nfs/dbraw/zinc/48/57/98/524485798.db2.gz ISORXDVICZMRHP-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575674 524486608 /nfs/dbraw/zinc/48/66/08/524486608.db2.gz VVTKWHXUMAIETB-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN Cc1cccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)c1C ZINC000013063460 524590988 /nfs/dbraw/zinc/59/09/88/524590988.db2.gz CKEPPTIVPLKQIP-CFRMEGHHSA-N 0 0 436.577 4.839 50 30 IJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN(C)C3CCCCC3)C2=O)c1C ZINC000020685843 524666459 /nfs/dbraw/zinc/66/64/59/524666459.db2.gz FSGUCTXHIATDIA-VYIQYICTSA-N 0 0 449.624 4.563 50 30 IJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1 ZINC000033321211 524901451 /nfs/dbraw/zinc/90/14/51/524901451.db2.gz RDCNYYGMDFXXCQ-LFVRLGFBSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cccc2c(C)cc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)nc12 ZINC000009635153 524930211 /nfs/dbraw/zinc/93/02/11/524930211.db2.gz VAPQJVWIKXAYRG-UHFFFAOYSA-N 0 0 433.533 4.662 50 30 IJEARN COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4c(C)cc(C)cc4C)c3C2)cc1OC ZINC000032985468 525238860 /nfs/dbraw/zinc/23/88/60/525238860.db2.gz ZHDRHKAXXHFFGT-IBGZPJMESA-N 0 0 442.515 4.564 50 30 IJEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000001057961 525270407 /nfs/dbraw/zinc/27/04/07/525270407.db2.gz FUZAFQYOSQBOQA-SMIHKQSGSA-N 0 0 441.531 4.720 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)cc1 ZINC000033321105 525277615 /nfs/dbraw/zinc/27/76/15/525277615.db2.gz UGXMQJVKAXFANB-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052619 525438725 /nfs/dbraw/zinc/43/87/25/525438725.db2.gz ZYMOLLKMKRGOHF-XDHUDOTRSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374156 525944311 /nfs/dbraw/zinc/94/43/11/525944311.db2.gz GNTVPVSPQKKLNQ-SBXHHDGASA-N 0 0 442.515 4.799 50 30 IJEARN CSc1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000009664405 525948789 /nfs/dbraw/zinc/94/87/89/525948789.db2.gz WFDYHHJOUHCPNL-FMIVXFBMSA-N 0 0 426.563 4.806 50 30 IJEARN C[C@@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000012679576 526007363 /nfs/dbraw/zinc/00/73/63/526007363.db2.gz BNFWVDUKXSZQTH-MRXNPFEDSA-N 0 0 448.596 4.927 50 30 IJEARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3ccco3)cc2)cc1 ZINC000013576016 526047513 /nfs/dbraw/zinc/04/75/13/526047513.db2.gz YQQKAELBWXVKDG-OUKQBFOZSA-N 0 0 445.471 4.629 50 30 IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000001413461 526267849 /nfs/dbraw/zinc/26/78/49/526267849.db2.gz BGFKQPUJROEQAM-JOCHJYFZSA-N 0 0 430.435 4.721 50 30 IJEARN Oc1c(Cl)cccc1CN=Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 ZINC000013475905 526326700 /nfs/dbraw/zinc/32/67/00/526326700.db2.gz MEXSSPNEFHXYTE-DHRITJCHSA-N 0 0 428.883 4.833 50 30 IJEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1cccc(Br)c1)c1ccccc1F ZINC000048299462 526447649 /nfs/dbraw/zinc/44/76/49/526447649.db2.gz BRRKCUSWAHIIDX-LJQANCHMSA-N 0 0 430.321 4.672 50 30 IJEARN N#CCSc1ccccc1NC(=O)CNc1cc(Cl)ccc1OCC(F)(F)F ZINC000012981681 526477733 /nfs/dbraw/zinc/47/77/33/526477733.db2.gz VXRQEBCDVFPPQS-UHFFFAOYSA-N 0 0 429.851 4.947 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nn(-c3ccccc3)c(=S)s1)CCC2 ZINC000012569373 526532894 /nfs/dbraw/zinc/53/28/94/526532894.db2.gz ZLARDNITMJFEOF-UHFFFAOYSA-N 0 0 430.605 4.816 50 30 IJEARN N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000008986553 526582552 /nfs/dbraw/zinc/58/25/52/526582552.db2.gz VDSWQRPDPCHACM-UHFFFAOYSA-N 0 0 425.311 4.509 50 30 IJEARN Cc1nc(-c2ccsc2)sc1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000022001624 526619753 /nfs/dbraw/zinc/61/97/53/526619753.db2.gz UPVTWPVDAQEKDC-UHFFFAOYSA-N 0 0 439.562 4.901 50 30 IJEARN N#Cc1cccc(S(=O)(=O)N(Cc2coc(-c3ccc(F)cc3)n2)c2ccccc2)c1 ZINC000024373994 526731080 /nfs/dbraw/zinc/73/10/80/526731080.db2.gz XLKPNGLTXUWTNP-UHFFFAOYSA-N 0 0 433.464 4.748 50 30 IJEARN Cc1nc(OCC(=O)N(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000012324153 527007261 /nfs/dbraw/zinc/00/72/61/527007261.db2.gz FOJMNRXVZOXALK-UHFFFAOYSA-N 0 0 427.504 4.857 50 30 IJEARN O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccnc1 ZINC000016400482 527130714 /nfs/dbraw/zinc/13/07/14/527130714.db2.gz UBNPEJLBJQIRPW-UHFFFAOYSA-N 0 0 426.288 4.554 50 30 IJEARN O=C(C[C@H](N=Cc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003018835 527148337 /nfs/dbraw/zinc/14/83/37/527148337.db2.gz UATKMMKWSZSPTD-CTJICSLTSA-N 0 0 444.658 4.934 50 30 IJEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000014866647 527252835 /nfs/dbraw/zinc/25/28/35/527252835.db2.gz IJOVPLOIHKLABO-UHFFFAOYSA-N 0 0 447.560 4.857 50 30 IJEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1nccnc1-c1nc2ccccc2s1 ZINC000024981227 527546675 /nfs/dbraw/zinc/54/66/75/527546675.db2.gz WBQPLDMTIFQGLG-UHFFFAOYSA-N 0 0 438.434 4.554 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 ZINC000032972272 527627992 /nfs/dbraw/zinc/62/79/92/527627992.db2.gz CPSSFZGVVLBIQK-UHFFFAOYSA-N 0 0 448.329 4.881 50 30 IJEARN CCc1cc(SCC(=O)N2CCCc3ccccc32)n2c3ccccc3nc2c1C#N ZINC000013097565 536157321 /nfs/dbraw/zinc/15/73/21/536157321.db2.gz MZWAFWSIRVGPQW-UHFFFAOYSA-N 0 0 426.545 4.993 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000726631 555551666 /nfs/dbraw/zinc/55/16/66/555551666.db2.gz ZTFUBUHAVFAYFK-QHCPKHFHSA-N 0 0 425.525 4.548 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 ZINC000000728564 555552183 /nfs/dbraw/zinc/55/21/83/555552183.db2.gz FXXBCVYFSRKPIL-SFHVURJKSA-N 0 0 438.387 4.986 50 30 IJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000000796079 555557978 /nfs/dbraw/zinc/55/79/78/555557978.db2.gz SCPYYPRKOOSVKU-HXUWFJFHSA-N 0 0 446.484 4.995 50 30 IJEARN Cc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000000950215 555588774 /nfs/dbraw/zinc/58/87/74/555588774.db2.gz CNXXNKKBEQJQFN-UHFFFAOYSA-N 0 0 431.517 4.687 50 30 IJEARN COc1cc(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OC(C)C ZINC000001126727 555641347 /nfs/dbraw/zinc/64/13/47/555641347.db2.gz YONDWWOBHVRUQI-HXUWFJFHSA-N 0 0 430.957 4.655 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000001130265 555643981 /nfs/dbraw/zinc/64/39/81/555643981.db2.gz ALDXIBUPABVCPB-XCLFUZPHSA-N 0 0 431.410 4.833 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000001201551 555678763 /nfs/dbraw/zinc/67/87/63/555678763.db2.gz RCTHLRDVYRJYCO-CJAUYULYSA-N 0 0 447.531 4.629 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 ZINC000001413525 555694651 /nfs/dbraw/zinc/69/46/51/555694651.db2.gz RLUVGKLXXLGUCE-HSZRJFAPSA-N 0 0 442.471 4.591 50 30 IJEARN O=C(NC(NNc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccccc1F ZINC000002050382 555728736 /nfs/dbraw/zinc/72/87/36/555728736.db2.gz LFZIZFXVDJHCJN-UHFFFAOYSA-N 0 0 429.723 4.647 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002055148 555730316 /nfs/dbraw/zinc/73/03/16/555730316.db2.gz OVCXGWGHROAAMG-JOCHJYFZSA-N 0 0 425.525 4.559 50 30 IJEARN CCCOc1ccc(Br)cc1[C@H]1NC(=O)NC(c2ccccc2)=C1C(C)=O ZINC000002114206 555744693 /nfs/dbraw/zinc/74/46/93/555744693.db2.gz VMRVGOFACORHJI-HXUWFJFHSA-N 0 0 429.314 4.592 50 30 IJEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)c1 ZINC000002226250 555759861 /nfs/dbraw/zinc/75/98/61/555759861.db2.gz FJKPHVVHBCECAQ-JOCHJYFZSA-N 0 0 434.565 4.522 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501875 555784478 /nfs/dbraw/zinc/78/44/78/555784478.db2.gz DWLCOMBWGIDPMH-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN CC(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)=C1C(=O)c2ccccc2C1=O ZINC000002561924 555787634 /nfs/dbraw/zinc/78/76/34/555787634.db2.gz BOFQGHASOCYYEU-UHFFFAOYSA-N 0 0 429.316 4.764 50 30 IJEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000002584939 555788857 /nfs/dbraw/zinc/78/88/57/555788857.db2.gz NCPMFMHBNMNICK-YZSQISJMSA-N 0 0 444.512 4.680 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 ZINC000002775331 555817500 /nfs/dbraw/zinc/81/75/00/555817500.db2.gz MWUHPVUASZZKHS-CPJSRVTESA-N 0 0 449.522 4.767 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000002775426 555817814 /nfs/dbraw/zinc/81/78/14/555817814.db2.gz DCEFAZUNPCNEBW-GOSISDBHSA-N 0 0 438.351 4.787 50 30 IJEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000002784149 555820241 /nfs/dbraw/zinc/82/02/41/555820241.db2.gz DVDAOFMTRRPBHI-LJQANCHMSA-N 0 0 438.351 4.930 50 30 IJEARN CNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(N(C)C)n1 ZINC000002831366 555832088 /nfs/dbraw/zinc/83/20/88/555832088.db2.gz YHDIAQIJNQBALX-UHFFFAOYSA-N 0 0 444.380 4.605 50 30 IJEARN C#CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br ZINC000002999599 555877625 /nfs/dbraw/zinc/87/76/25/555877625.db2.gz YOTSYAWGKHKCOA-UHFFFAOYSA-N 0 0 427.294 4.589 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004060463 555956505 /nfs/dbraw/zinc/95/65/05/555956505.db2.gz SOYBGCIUJAPMAW-QFIPXVFZSA-N 0 0 427.541 4.651 50 30 IJEARN CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(Cl)ccc2O)cc1 ZINC000004517612 555999346 /nfs/dbraw/zinc/99/93/46/555999346.db2.gz QXTSILCTSGWXHV-ZVHZXABRSA-N 0 0 426.904 4.811 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000006378664 556085911 /nfs/dbraw/zinc/08/59/11/556085911.db2.gz FEDLEKBKSTYWNV-AQTBWJFISA-N 0 0 427.547 4.961 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCCOc1cccc(C)c1 ZINC000002849949 556147795 /nfs/dbraw/zinc/14/77/95/556147795.db2.gz KPJXBUINTNULFQ-KOEQRZSOSA-N 0 0 435.549 4.782 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008385162 556161127 /nfs/dbraw/zinc/16/11/27/556161127.db2.gz GWEUAOVDDMRLAS-VUDXFGETSA-N 0 0 435.471 4.994 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000008385233 556161153 /nfs/dbraw/zinc/16/11/53/556161153.db2.gz CKNKJUCLEBEBPH-COPMAWBXSA-N 0 0 443.956 4.831 50 30 IJEARN CCOc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008439388 556175784 /nfs/dbraw/zinc/17/57/84/556175784.db2.gz YZAFNVVEQNRXPO-VWLOTQADSA-N 0 0 431.532 4.839 50 30 IJEARN CC/N=C1/S/C(=C\c2ccc(OCCOc3ccccc3)c(OCC)c2)C(=O)N1CC ZINC000008496671 556186903 /nfs/dbraw/zinc/18/69/03/556186903.db2.gz JIMMDGAROLUHEK-WFXBMRRRSA-N 0 0 440.565 4.855 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357141 556285272 /nfs/dbraw/zinc/28/52/72/556285272.db2.gz YYVKWOWCOIWTQU-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009374271 556286752 /nfs/dbraw/zinc/28/67/52/556286752.db2.gz KZGDZGQFIOHXMK-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009461230 556293223 /nfs/dbraw/zinc/29/32/23/556293223.db2.gz MVVSZIZVNSWRAC-IBGZPJMESA-N 0 0 444.325 4.836 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2ccncc2)C1 ZINC000009781116 556308914 /nfs/dbraw/zinc/30/89/14/556308914.db2.gz BAKWBQZYAPUYOB-HXUWFJFHSA-N 0 0 435.528 4.763 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@H]2c2ccncc2)C1 ZINC000009781112 556308941 /nfs/dbraw/zinc/30/89/41/556308941.db2.gz BAKWBQZYAPUYOB-FQEVSTJZSA-N 0 0 435.528 4.763 50 30 IJEARN COc1ccc(-c2nnc(S/C(=N/Nc3cccc(Cl)c3C)C(C)=O)n2C)cc1 ZINC000013810218 556311818 /nfs/dbraw/zinc/31/18/18/556311818.db2.gz QOUZVWOTFFEKRW-LYBHJNIJSA-N 0 0 429.933 4.559 50 30 IJEARN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000009850187 556313925 /nfs/dbraw/zinc/31/39/25/556313925.db2.gz CXVTZFWEJPUKAX-MONKAWABSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1cccc(C[C@@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1 ZINC000011565625 556342025 /nfs/dbraw/zinc/34/20/25/556342025.db2.gz WWXIIFZNKZWTJH-AKFYTOGBSA-N 0 0 444.516 4.984 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012615775 556408499 /nfs/dbraw/zinc/40/84/99/556408499.db2.gz RDHHXBZJKZMGEP-HSZRJFAPSA-N 0 0 437.536 4.824 50 30 IJEARN C[C@H](Oc1ccccc1C#N)C(=O)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000072288086 556480576 /nfs/dbraw/zinc/48/05/76/556480576.db2.gz HZJNNHJDUAJYGD-KRWDZBQOSA-N 0 0 448.906 4.557 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1 ZINC000015799503 556552459 /nfs/dbraw/zinc/55/24/59/556552459.db2.gz LTPMYGYEYNWSBI-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015836812 556555645 /nfs/dbraw/zinc/55/56/45/556555645.db2.gz QLORMINIWQLKCW-JOCHJYFZSA-N 0 0 449.482 4.977 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(Sc2nc(C)cc(C)n2)cc1 ZINC000032908847 556566062 /nfs/dbraw/zinc/56/60/62/556566062.db2.gz XCAWRKUFJHMPKH-UHFFFAOYSA-N 0 0 434.569 4.543 50 30 IJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345373 556600998 /nfs/dbraw/zinc/60/09/98/556600998.db2.gz YKVSPWSTXCBDND-FZKQIMNGSA-N 0 0 439.581 4.870 50 30 IJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000016346066 556601394 /nfs/dbraw/zinc/60/13/94/556601394.db2.gz MOWLBZJXVSWUIR-MRXNPFEDSA-N 0 0 427.957 4.902 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016729250 556631313 /nfs/dbraw/zinc/63/13/13/556631313.db2.gz PSGASONMBGICOK-HSZRJFAPSA-N 0 0 446.478 4.570 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2)cc1 ZINC000016731792 556631545 /nfs/dbraw/zinc/63/15/45/556631545.db2.gz RRWQSRSYKZTMPH-HSZRJFAPSA-N 0 0 435.520 4.645 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648422 556639285 /nfs/dbraw/zinc/63/92/85/556639285.db2.gz HZUAYVGPDYOJFN-NPMXOYFQSA-N 0 0 431.517 4.736 50 30 IJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000016806166 556643919 /nfs/dbraw/zinc/64/39/19/556643919.db2.gz UAKSLLIIHITFAP-JOCHJYFZSA-N 0 0 428.419 4.745 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000017242294 556673951 /nfs/dbraw/zinc/67/39/51/556673951.db2.gz CKNKJUCLEBEBPH-MAVBTGMRSA-N 0 0 443.956 4.831 50 30 IJEARN CCN(CC)c1ccc(C=[NH+][N-]c2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004608029 556703842 /nfs/dbraw/zinc/70/38/42/556703842.db2.gz QMLYSARPWSWWGJ-LHLOQNFPSA-N 0 0 435.620 4.749 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019228306 556717386 /nfs/dbraw/zinc/71/73/86/556717386.db2.gz CWHOIMYCJBRIGY-XMMPIXPASA-N 0 0 445.515 4.763 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000003278781 556808094 /nfs/dbraw/zinc/80/80/94/556808094.db2.gz JFWGSDSEETWASJ-UHFFFAOYSA-N 0 0 442.972 4.990 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ZINC000097944122 556815082 /nfs/dbraw/zinc/81/50/82/556815082.db2.gz OEEGALPCHVLAOV-UHFFFAOYSA-N 0 0 442.629 4.899 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)c(F)c3)o2)cc1 ZINC000096765571 556842515 /nfs/dbraw/zinc/84/25/15/556842515.db2.gz XHXTVAAXSJTQQH-FLIBITNWSA-N 0 0 449.478 4.995 50 30 IJEARN N#Cc1ccccc1S(=O)(=O)N(Cc1cccc(Br)c1)c1ccccc1 ZINC000022184279 556849238 /nfs/dbraw/zinc/84/92/38/556849238.db2.gz AKFBDQXNLQDDGB-UHFFFAOYSA-N 0 0 427.323 4.716 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097952949 556850010 /nfs/dbraw/zinc/85/00/10/556850010.db2.gz RXXVJRIITWJGQC-FQEVSTJZSA-N 0 0 449.638 4.927 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019760783 556903922 /nfs/dbraw/zinc/90/39/22/556903922.db2.gz BWRAWXJUGZENEW-KBMIEXCESA-N 0 0 447.531 4.714 50 30 IJEARN O=C1CCCC2=C1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C1=C(CCCC1=O)N2 ZINC000020109887 556984811 /nfs/dbraw/zinc/98/48/11/556984811.db2.gz HLSDEZDQXGSUQZ-UHFFFAOYSA-N 0 0 444.487 4.875 50 30 IJEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1O ZINC000020228182 557001075 /nfs/dbraw/zinc/00/10/75/557001075.db2.gz JRLPESSNELURAN-AWQFTUOYSA-N 0 0 438.290 4.568 50 30 IJEARN C[C@H](Oc1ccccc1)C(=O)N/C(=N/c1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000032943205 557017625 /nfs/dbraw/zinc/01/76/25/557017625.db2.gz LCUNBUMROCIFIB-IBGZPJMESA-N 0 0 426.520 4.571 50 30 IJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)cc1C ZINC000046125375 557037880 /nfs/dbraw/zinc/03/78/80/557037880.db2.gz MBZDCBFNAHYBAC-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)c1 ZINC000046125902 557038140 /nfs/dbraw/zinc/03/81/40/557038140.db2.gz MRKODHCVMSUQFU-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046126846 557038474 /nfs/dbraw/zinc/03/84/74/557038474.db2.gz PUXBVUKBOYKOMY-UHFFFAOYSA-N 0 0 430.508 4.506 50 30 IJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1 ZINC000033271653 557049749 /nfs/dbraw/zinc/04/97/49/557049749.db2.gz XEPRTYMUBNOHQR-SFHVURJKSA-N 0 0 446.532 4.838 50 30 IJEARN N#Cc1cccc(S(=O)(=O)N(Cc2ccsc2)c2ccc(Br)cc2)c1 ZINC000048290738 557055229 /nfs/dbraw/zinc/05/52/29/557055229.db2.gz BSUKAIDVZMIFLN-UHFFFAOYSA-N 0 0 433.352 4.778 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(O)c2)cc1OC ZINC000033324907 557107018 /nfs/dbraw/zinc/10/70/18/557107018.db2.gz GLYPQCYTOJRGJD-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN N#C[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 ZINC000000636255 557114387 /nfs/dbraw/zinc/11/43/87/557114387.db2.gz BBBUUBBLOPQMJG-QFIPXVFZSA-N 0 0 430.460 4.763 50 30 IJEARN C=CCSC1=N/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(OCC)cc1 ZINC000004789671 557120245 /nfs/dbraw/zinc/12/02/45/557120245.db2.gz ORPGRQSONMGYHU-NKFKGCMQSA-N 0 0 449.576 4.585 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C)cc1 ZINC000002851677 557134073 /nfs/dbraw/zinc/13/40/73/557134073.db2.gz QJHSJSDHFBWXNM-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N ZINC000014728708 557145466 /nfs/dbraw/zinc/14/54/66/557145466.db2.gz AOLUDBOCRBQUKA-ZHACJKMWSA-N 0 0 430.895 4.774 50 30 IJEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(C)cc4)o3)NC2=O)cc1 ZINC000011565536 557201602 /nfs/dbraw/zinc/20/16/02/557201602.db2.gz GGLNFYLMGVOIOV-IBUSPFOHSA-N 0 0 433.533 4.818 50 30 IJEARN Cc1cc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C ZINC000100032015 557207453 /nfs/dbraw/zinc/20/74/53/557207453.db2.gz ATKJMGBZVLJWKX-KEBDBYFISA-N 0 0 425.357 4.734 50 30 IJEARN C=CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 ZINC000026118296 557235217 /nfs/dbraw/zinc/23/52/17/557235217.db2.gz XYMLLEOYUXZIOC-INIZCTEOSA-N 0 0 447.545 4.816 50 30 IJEARN C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 ZINC000026118290 557235272 /nfs/dbraw/zinc/23/52/72/557235272.db2.gz XYMLLEOYUXZIOC-MRXNPFEDSA-N 0 0 447.545 4.816 50 30 IJEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000018230065 557253424 /nfs/dbraw/zinc/25/34/24/557253424.db2.gz AUQLFDJUAJZFGP-YMVPSHTBSA-N 0 0 445.544 4.856 50 30 IJEARN COc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000100295364 557256841 /nfs/dbraw/zinc/25/68/41/557256841.db2.gz KAEHYEGDAYMTGL-JOWZZTKRSA-N 0 0 431.517 4.860 50 30 IJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccsc2)C2=C(CCCC2=O)N1 ZINC000027533076 557264063 /nfs/dbraw/zinc/26/40/63/557264063.db2.gz JPPAMRQNXCKDIR-SFHVURJKSA-N 0 0 444.354 4.512 50 30 IJEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 ZINC000100822336 557276952 /nfs/dbraw/zinc/27/69/52/557276952.db2.gz QKJYNEKMXWUKDX-VYIQYICTSA-N 0 0 446.528 4.682 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N/c1nc2ccccc2s1 ZINC000101427669 557283646 /nfs/dbraw/zinc/28/36/46/557283646.db2.gz MWXGZFFPHFMIFC-JJEKXKKKSA-N 0 0 438.578 4.893 50 30 IJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000002849347 557317381 /nfs/dbraw/zinc/31/73/81/557317381.db2.gz NSYCRFULQXHPEF-UHFFFAOYSA-N 0 0 436.581 4.918 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973653 557319970 /nfs/dbraw/zinc/31/99/70/557319970.db2.gz XQNVQSJRWHCOGO-UHFFFAOYSA-N 0 0 431.584 4.657 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102430991 557322309 /nfs/dbraw/zinc/32/23/09/557322309.db2.gz XWFXLLCVDOFSJT-HOGKFDNTSA-N 0 0 430.504 4.902 50 30 IJEARN CC1=CC(=O)C(=C2C[C@H](c3ccc(Br)cc3)Nc3ccccc3N2)C(=O)O1 ZINC000102437558 557322940 /nfs/dbraw/zinc/32/29/40/557322940.db2.gz COIPLQLDXBSOQY-QTIQAUKSSA-N 0 0 425.282 4.702 50 30 IJEARN C=CCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1nc(-c2ccccc2)cs1 ZINC000014253568 557330420 /nfs/dbraw/zinc/33/04/20/557330420.db2.gz CVLXDXPOMXKZEV-UHFFFAOYSA-N 0 0 426.567 4.570 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102484107 557330880 /nfs/dbraw/zinc/33/08/80/557330880.db2.gz NBPAWCJTGYKUEV-JBCNATCCSA-N 0 0 434.879 4.678 50 30 IJEARN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1=NN=c1[nH]c2ccccc2s1 ZINC000100150623 557337238 /nfs/dbraw/zinc/33/72/38/557337238.db2.gz YQTPWVALQMCZDG-HKOYGPOVSA-N 0 0 432.534 4.919 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102536347 557345473 /nfs/dbraw/zinc/34/54/73/557345473.db2.gz RMMWGMZWMUHDJD-AYWGPLOBSA-N 0 0 446.478 4.631 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102537111 557345964 /nfs/dbraw/zinc/34/59/64/557345964.db2.gz GVHDDYWVXCYEEQ-NHFXJNLRSA-N 0 0 446.484 4.833 50 30 IJEARN CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102588443 557356371 /nfs/dbraw/zinc/35/63/71/557356371.db2.gz VTHDQQFUDHAIOZ-DPEHCCBOSA-N 0 0 443.575 4.728 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102613997 557359295 /nfs/dbraw/zinc/35/92/95/557359295.db2.gz PBLVRLKVZVTMEX-MOBKVPTQSA-N 0 0 444.443 4.620 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102649594 557361387 /nfs/dbraw/zinc/36/13/87/557361387.db2.gz NQRSFWNHGCQANF-YMMFOPJESA-N 0 0 443.474 4.771 50 30 IJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102641988 557363399 /nfs/dbraw/zinc/36/33/99/557363399.db2.gz FQBWXBMYQJLFMV-CDDRTKSISA-N 0 0 425.550 4.646 50 30 IJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)c2cc1OC ZINC000044167535 557364951 /nfs/dbraw/zinc/36/49/51/557364951.db2.gz QSMSOUKFNQQMOP-UHFFFAOYSA-N 0 0 444.535 4.596 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735382 557372829 /nfs/dbraw/zinc/37/28/29/557372829.db2.gz STAWKSGLCMVKCJ-YMMFOPJESA-N 0 0 443.474 4.771 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102873347 557396224 /nfs/dbraw/zinc/39/62/24/557396224.db2.gz YHLUVWYEUKHOCN-HOGKFDNTSA-N 0 0 444.443 4.538 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102865909 557404375 /nfs/dbraw/zinc/40/43/75/557404375.db2.gz NYGTUBANFZHFRB-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102877684 557406583 /nfs/dbraw/zinc/40/65/83/557406583.db2.gz VRNCCTZLJRPATN-SBXHHDGASA-N 0 0 443.547 4.827 50 30 IJEARN COc1ccc(C=CC(=O)c2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1 ZINC000033537855 557408472 /nfs/dbraw/zinc/40/84/72/557408472.db2.gz BAZVPXYHLGUJIY-SXGWCWSVSA-N 0 0 426.472 4.833 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(C3CC3)c2C)C1=O ZINC000103846597 557441752 /nfs/dbraw/zinc/44/17/52/557441752.db2.gz QSGMAAFAVLXJHA-DEDYPNTBSA-N 0 0 438.549 4.992 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000104114414 557450690 /nfs/dbraw/zinc/45/06/90/557450690.db2.gz NNPMODGESVDNNE-NXLSWJSLSA-N 0 0 427.500 4.668 50 30 IJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC=C)cc1OCC ZINC000012062915 557525879 /nfs/dbraw/zinc/52/58/79/557525879.db2.gz FVEYWLYVTDHGAB-QHCPKHFHSA-N 0 0 431.488 4.796 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O ZINC000003169269 557531792 /nfs/dbraw/zinc/53/17/92/557531792.db2.gz RRAOTKFWFYMALU-UHFFFAOYSA-N 0 0 427.529 4.980 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C)cc2)cc1 ZINC000044859182 557538292 /nfs/dbraw/zinc/53/82/92/557538292.db2.gz RHEQTNGTDXKEML-DEOSSOPVSA-N 0 0 442.519 4.865 50 30 IJEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1 ZINC000045940389 557548877 /nfs/dbraw/zinc/54/88/77/557548877.db2.gz MOLAHEZAGQPHLM-KRWDZBQOSA-N 0 0 430.508 4.722 50 30 IJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1 ZINC000000968852 562919810 /nfs/dbraw/zinc/91/98/10/562919810.db2.gz QKLWDEKOCGMKJF-UHFFFAOYSA-N 0 0 437.952 4.733 50 30 aggregator IJEARN C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O ZINC000013124701 562984834 /nfs/dbraw/zinc/98/48/34/562984834.db2.gz JNEZRHXHCSMZEA-UHFFFAOYSA-N 0 0 427.327 4.763 50 30 IJEARN Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1 ZINC000000950220 568645151 /nfs/dbraw/zinc/64/51/51/568645151.db2.gz ZLMDJXLKEFHQGR-UHFFFAOYSA-N 0 0 445.544 4.995 50 30 IJEARN C[C@H]1CCc2c(C#N)c(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)sc2C1 ZINC000000970211 568647595 /nfs/dbraw/zinc/64/75/95/568647595.db2.gz RZOJSLFVGBQRGX-AWEZNQCLSA-N 0 0 426.497 4.776 50 30 IJEARN CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000001127635 568659925 /nfs/dbraw/zinc/65/99/25/568659925.db2.gz ZZBVMGFDQFHUGN-ZDUSSCGKSA-N 0 0 443.594 4.669 50 30 IJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001104386 568660450 /nfs/dbraw/zinc/66/04/50/568660450.db2.gz GAXMTOSNOUPDAM-JOCHJYFZSA-N 0 0 447.531 4.756 50 30 IJEARN C=CCc1cccc2cc(C(=O)N[C@@H](CC(=O)OCC)c3ccccc3Cl)c(=O)oc21 ZINC000003624413 568751709 /nfs/dbraw/zinc/75/17/09/568751709.db2.gz DWKCGKPRFZAICD-FQEVSTJZSA-N 0 0 439.895 4.599 50 30 IJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3c(C)cccn3c2=O)SC1=S ZINC000003640203 568752479 /nfs/dbraw/zinc/75/24/79/568752479.db2.gz OKLABCJPPIOKCX-VKAVYKQESA-N 0 0 444.626 4.606 50 30 IJEARN O=C(O/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O)C(Cl)(Cl)Cl ZINC000001401124 568786340 /nfs/dbraw/zinc/78/63/40/568786340.db2.gz GMWQDBGMERIMHM-HMAPJEAMSA-N 0 0 432.090 4.504 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000001416280 568790625 /nfs/dbraw/zinc/79/06/25/568790625.db2.gz OVWBZVLSMCKTFE-ACNSNUFOSA-N 0 0 426.300 4.723 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016730579 568792339 /nfs/dbraw/zinc/79/23/39/568792339.db2.gz PLEJMMQKXZICNT-HSZRJFAPSA-N 0 0 449.547 4.774 50 30 IJEARN CN(C)N1C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001430000 568794456 /nfs/dbraw/zinc/79/44/56/568794456.db2.gz CTGRLVJWONONRI-PKOBYXMFSA-N 0 0 428.454 4.899 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 ZINC000009327521 568818695 /nfs/dbraw/zinc/81/86/95/568818695.db2.gz QYYKZVCLRPLDNP-UHFFFAOYSA-N 0 0 449.492 4.825 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1Cl ZINC000009480055 568819037 /nfs/dbraw/zinc/81/90/37/568819037.db2.gz GSBLQWSATGNVRJ-UHFFFAOYSA-N 0 0 428.945 4.914 50 30 IJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000006074072 568821148 /nfs/dbraw/zinc/82/11/48/568821148.db2.gz KZAFXHLVGZUMSI-KMDXXIMOSA-N 0 0 427.928 4.747 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000001477177 568824178 /nfs/dbraw/zinc/82/41/78/568824178.db2.gz XHKXQLOLKXVBHZ-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN C=CCN(Cc1cccs1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000014167383 568824878 /nfs/dbraw/zinc/82/48/78/568824878.db2.gz QDBUERRTDURPIX-UHFFFAOYSA-N 0 0 447.398 4.578 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000000997980 568832629 /nfs/dbraw/zinc/83/26/29/568832629.db2.gz PGPPCMHVQZQPGL-UHFFFAOYSA-N 0 0 430.533 4.927 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(OC)cc1 ZINC000001113305 568833335 /nfs/dbraw/zinc/83/33/35/568833335.db2.gz VWBLVUNDJMPXNK-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC ZINC000002071188 568834346 /nfs/dbraw/zinc/83/43/46/568834346.db2.gz QYPNZWMZWKBTKX-ATVHPVEESA-N 0 0 428.282 4.757 50 30 IJEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000001179168 568836665 /nfs/dbraw/zinc/83/66/65/568836665.db2.gz FATKNKIAXPXFOC-QHCPKHFHSA-N 0 0 448.494 4.797 50 30 IJEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000015840291 568844182 /nfs/dbraw/zinc/84/41/82/568844182.db2.gz MOAPEWKZSPHTOX-BUHFOSPRSA-N 0 0 448.526 4.761 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 ZINC000006137159 568845186 /nfs/dbraw/zinc/84/51/86/568845186.db2.gz RNYBHTWLNBTBLG-HSZRJFAPSA-N 0 0 432.520 4.644 50 30 IJEARN C=CCn1c(Cc2csc(NC(=O)c3cc4cc(C)ccc4nc3C)n2)n[nH]c1=S ZINC000030689029 568865743 /nfs/dbraw/zinc/86/57/43/568865743.db2.gz JESRLOYYDWKLJU-UHFFFAOYSA-N 0 0 436.566 4.591 50 30 IJEARN C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000034585619 568867256 /nfs/dbraw/zinc/86/72/56/568867256.db2.gz FYICAVFHXYZRAA-VWLOTQADSA-N 0 0 443.499 4.571 50 30 IJEARN CSc1ccccc1/N=C1/c2ccccc2N(CN2CCN(c3ccccc3)CC2)C1=O ZINC000016248806 568874931 /nfs/dbraw/zinc/87/49/31/568874931.db2.gz XKABJHHKOUPIHM-RFBIWTDZSA-N 0 0 442.588 4.656 50 30 IJEARN CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC)cc1 ZINC000014136871 568893142 /nfs/dbraw/zinc/89/31/42/568893142.db2.gz WCFJKGUSZNFVBK-XYOKQWHBSA-N 0 0 446.341 4.601 50 30 IJEARN COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccco3)C1=O)OCO2 ZINC000245309458 568914324 /nfs/dbraw/zinc/91/43/24/568914324.db2.gz DDHJLFHPQQLAAL-LUGDRWCKSA-N 0 0 434.473 4.821 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccccc4OCC)CC3)c2c1 ZINC000064473964 568929962 /nfs/dbraw/zinc/92/99/62/568929962.db2.gz WITAUFQHLPOAMC-UHFFFAOYSA-N 0 0 444.535 4.759 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(F)cc(F)c4)CC3)c2c1 ZINC000064473966 568930013 /nfs/dbraw/zinc/93/00/13/568930013.db2.gz OHCHUUNUOQPUPC-UHFFFAOYSA-N 0 0 436.462 4.638 50 30 IJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1Cl ZINC000064473875 568930102 /nfs/dbraw/zinc/93/01/02/568930102.db2.gz LGKQXYAQBHIYJY-UHFFFAOYSA-N 0 0 434.927 4.932 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccs1 ZINC000002376774 569180761 /nfs/dbraw/zinc/18/07/61/569180761.db2.gz OXPNUFPXGJDXQQ-UHFFFAOYSA-N 0 0 449.399 4.994 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252606841 569194503 /nfs/dbraw/zinc/19/45/03/569194503.db2.gz GWEUAOVDDMRLAS-KRWDZBQOSA-N 0 0 435.471 4.994 50 30 IJEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Cl)cc1 ZINC000252607835 569195279 /nfs/dbraw/zinc/19/52/79/569195279.db2.gz HFALIEYIDMRDML-UHFFFAOYSA-N 0 0 444.940 4.548 50 30 IJEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2NN=Cc2ccc(N(C)C)cc2)CCC4)cc1 ZINC000252612908 569197389 /nfs/dbraw/zinc/19/73/89/569197389.db2.gz IWYZOESNLGLSIM-UHFFFAOYSA-N 0 0 443.576 4.756 50 30 IJEARN COCCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)SC1=Nc1ccccc1 ZINC000252622152 569201878 /nfs/dbraw/zinc/20/18/78/569201878.db2.gz NPXHYXSLBQMEGF-QQAFOXPBSA-N 0 0 426.538 4.733 50 30 IJEARN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4ccco4)nn32)cc1 ZINC000002256411 569216895 /nfs/dbraw/zinc/21/68/95/569216895.db2.gz JHTUXROTLUAUMK-LJQANCHMSA-N 0 0 447.882 4.574 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(C)c1 ZINC000009305026 569295204 /nfs/dbraw/zinc/29/52/04/569295204.db2.gz LPAIMIXNUIGGBE-UHFFFAOYSA-N 0 0 437.594 4.816 50 30 IJEARN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020091810 569305081 /nfs/dbraw/zinc/30/50/81/569305081.db2.gz PEJIXHAWVNGEQW-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C ZINC000013127296 569311272 /nfs/dbraw/zinc/31/12/72/569311272.db2.gz DNMVUBXJSKUOKZ-ZDUSSCGKSA-N 0 0 441.582 4.705 50 30 IJEARN Cc1ccc(OCCOc2ccccc2Cl)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 ZINC000013137985 569311516 /nfs/dbraw/zinc/31/15/16/569311516.db2.gz PMVPBLDFVQJYKY-UHFFFAOYSA-N 0 0 448.906 4.706 50 30 IJEARN CC[C@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 ZINC000328592467 569317206 /nfs/dbraw/zinc/31/72/06/569317206.db2.gz SBOBQFWAJXRXNE-XZOQPEGZSA-N 0 0 446.503 4.702 50 30 IJEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc4oc5ccccc5c4c1)N(C)CC3)OCO2 ZINC000020113915 569334841 /nfs/dbraw/zinc/33/48/41/569334841.db2.gz WWPZQSKNSFGYFB-NRFANRHFSA-N 0 0 441.483 4.935 50 30 biogenic IJEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc(-c4ccccc4)cc1)N(C)CC3)OCO2 ZINC000020410544 569364043 /nfs/dbraw/zinc/36/40/43/569364043.db2.gz YANGYWZWLZPSQB-HSZRJFAPSA-N 0 0 427.500 4.702 50 30 biogenic IJEARN CN1C(=O)C(=C2SC(=Nc3ccc(F)cc3)NC2=O)c2cc(Br)ccc21 ZINC000096586015 569401760 /nfs/dbraw/zinc/40/17/60/569401760.db2.gz KECJFUHNCIACMC-CCEZHUSRSA-N 0 0 432.274 4.667 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O ZINC000002617927 569410339 /nfs/dbraw/zinc/41/03/39/569410339.db2.gz YYIPJKPRGLPUTD-ZDUSSCGKSA-N 0 0 429.339 4.709 50 30 IJEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1c3ccccc3nc3c1CCCC3)CCCC2 ZINC000002782658 569421160 /nfs/dbraw/zinc/42/11/60/569421160.db2.gz ZFSLQTFCCHVJNL-UHFFFAOYSA-N 0 0 445.544 4.721 50 30 IJEARN COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc2ccccc21 ZINC000002801874 569422367 /nfs/dbraw/zinc/42/23/67/569422367.db2.gz QLXMIZBXDBVYLJ-YZSQISJMSA-N 0 0 446.528 4.740 50 30 IJEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)c1 ZINC000003041748 569438462 /nfs/dbraw/zinc/43/84/62/569438462.db2.gz UKVKYQSEFNBQFK-VYIQYICTSA-N 0 0 444.560 4.550 50 30 IJEARN N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 ZINC000003213642 569441822 /nfs/dbraw/zinc/44/18/22/569441822.db2.gz XLUFGPCJIXMKHT-UHFFFAOYSA-N 0 0 445.422 4.630 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CCCCC2 ZINC000003290903 569444400 /nfs/dbraw/zinc/44/44/00/569444400.db2.gz SANMCWCGDYYRHL-UHFFFAOYSA-N 0 0 438.427 4.583 50 30 IJEARN C#CCOc1c(Cl)cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC ZINC000003338783 569446788 /nfs/dbraw/zinc/44/67/88/569446788.db2.gz WKWJEOWHCADMMF-UHFFFAOYSA-N 0 0 435.376 4.512 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1 ZINC000003362382 569447998 /nfs/dbraw/zinc/44/79/98/569447998.db2.gz BHJPRROSNVHGRA-UHFFFAOYSA-N 0 0 429.520 4.767 50 30 IJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(F)cc1 ZINC000003395876 569449428 /nfs/dbraw/zinc/44/94/28/569449428.db2.gz MXKVBEQDQSVWEO-UHFFFAOYSA-N 0 0 441.557 4.554 50 30 IJEARN COc1ccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1OC ZINC000003421272 569450409 /nfs/dbraw/zinc/45/04/09/569450409.db2.gz BSBFJYRRFZSTTR-UHFFFAOYSA-N 0 0 429.501 4.567 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N(CC)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000003556749 569453882 /nfs/dbraw/zinc/45/38/82/569453882.db2.gz BWKYCXODVWAKEH-MRXNPFEDSA-N 0 0 427.595 4.795 50 30 IJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)c1OC ZINC000217993583 569455623 /nfs/dbraw/zinc/45/56/23/569455623.db2.gz JZGHXEGLKUZESP-PKIWBCANSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(C)nc2cc(F)ccc21 ZINC000031880139 569458321 /nfs/dbraw/zinc/45/83/21/569458321.db2.gz GBQMKDAZYZUVDZ-UHFFFAOYSA-N 0 0 429.245 4.934 50 30 IJEARN CC(C)[C@@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000218516653 569458410 /nfs/dbraw/zinc/45/84/10/569458410.db2.gz RSXURMQXHSYOSG-NRFANRHFSA-N 0 0 429.549 4.596 50 30 IJEARN COc1cc(OC)cc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 ZINC000067258633 569466174 /nfs/dbraw/zinc/46/61/74/569466174.db2.gz VWZPKIKDBRTGIG-UHFFFAOYSA-N 0 0 429.501 4.567 50 30 IJEARN CCCC/N=C1\S/C(=C2\C(=O)Nc3ccc(Br)cc32)C(=O)N1CCCC ZINC000008821672 569477146 /nfs/dbraw/zinc/47/71/46/569477146.db2.gz JHSCTNSXEANBFQ-FMLONXJGSA-N 0 0 436.375 4.644 50 30 IJEARN COc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccccc2)CCCC4)cc1 ZINC000008854781 569479645 /nfs/dbraw/zinc/47/96/45/569479645.db2.gz BBILYDOQTYYVFE-MFKUBSTISA-N 0 0 430.533 4.781 50 30 IJEARN COc1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872844 569481030 /nfs/dbraw/zinc/48/10/30/569481030.db2.gz CKOMBVUPZYNXNH-BUVRLJJBSA-N 0 0 427.468 4.519 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000008877021 569481163 /nfs/dbraw/zinc/48/11/63/569481163.db2.gz FHKWSQMAHXAKDE-UHFFFAOYSA-N 0 0 444.531 4.829 50 30 biogenic IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996790 569495906 /nfs/dbraw/zinc/49/59/06/569495906.db2.gz NWRYNBCBRLQHSL-QFIPXVFZSA-N 0 0 432.476 4.898 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009123890 569504176 /nfs/dbraw/zinc/50/41/76/569504176.db2.gz ASYVWZHNIDIDPJ-HJPURHCSSA-N 0 0 429.472 4.690 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243282 569514830 /nfs/dbraw/zinc/51/48/30/569514830.db2.gz SUMODNYZSGUQHY-QHCPKHFHSA-N 0 0 427.456 4.681 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1C ZINC000009272586 569517945 /nfs/dbraw/zinc/51/79/45/569517945.db2.gz BDRJUWMUNFJRAY-QHCPKHFHSA-N 0 0 437.536 4.789 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000009353911 569525016 /nfs/dbraw/zinc/52/50/16/569525016.db2.gz ZRHBLDNJDMHOPT-IVZQSRNASA-N 0 0 431.513 4.850 50 30 IJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009357994 569525645 /nfs/dbraw/zinc/52/56/45/569525645.db2.gz QSGAXGVGIZOIFV-AZYSCILLSA-N 0 0 441.483 4.886 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000009404132 569529630 /nfs/dbraw/zinc/52/96/30/569529630.db2.gz ICVPABTZUILJFY-UHFFFAOYSA-N 0 0 447.969 4.565 50 30 IJEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000009415453 569532253 /nfs/dbraw/zinc/53/22/53/569532253.db2.gz FWNCDXJQJQZHGO-UHFFFAOYSA-N 0 0 428.558 4.788 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009428353 569533543 /nfs/dbraw/zinc/53/35/43/569533543.db2.gz KUVBWNRMBJLWAF-IBGZPJMESA-N 0 0 438.823 4.620 50 30 IJEARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C#N)c(Cl)c4)c(=O)c23)s1 ZINC000009465894 569538109 /nfs/dbraw/zinc/53/81/09/569538109.db2.gz LOWOMLHKVCWFAZ-UHFFFAOYSA-N 0 0 440.937 4.659 50 30 IJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc1 ZINC000009486631 569539622 /nfs/dbraw/zinc/53/96/22/569539622.db2.gz XRPWGTCINHUAAL-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000009512892 569543055 /nfs/dbraw/zinc/54/30/55/569543055.db2.gz XZBCEHMBRQPLAO-UWJYYQICSA-N 0 0 448.592 4.814 50 30 IJEARN C[C@@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000009789031 569568020 /nfs/dbraw/zinc/56/80/20/569568020.db2.gz SVXZDHCKMJBLMG-GFCCVEGCSA-N 0 0 434.550 4.814 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@@H](CC)c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000010404962 569581929 /nfs/dbraw/zinc/58/19/29/569581929.db2.gz KJHNNDKYSKJFBB-GOSISDBHSA-N 0 0 436.581 4.542 50 30 IJEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 ZINC000012615137 569583500 /nfs/dbraw/zinc/58/35/00/569583500.db2.gz CVROLLJSGVZHDN-LPYMAVHISA-N 0 0 428.583 4.630 50 30 IJEARN Cc1ccc(C(=O)N=C(N=c2[nH]c3ccccc3s2)NC(=O)c2ccc(C)cc2)cc1 ZINC000013646853 569584129 /nfs/dbraw/zinc/58/41/29/569584129.db2.gz UPAFJTMTVAZUSK-UHFFFAOYSA-N 0 0 428.517 4.951 50 30 IJEARN O=c1oc2ccc(Cl)cc2cc1-c1csc(N=NCc2ccc([N+](=O)[O-])cc2)n1 ZINC000013739212 569584214 /nfs/dbraw/zinc/58/42/14/569584214.db2.gz SYXTVAYBJGTBBP-ZVBGSRNCSA-N 0 0 426.841 4.924 50 30 IJEARN COc1ccc(/N=C2\c3cc(Br)ccc3N(CN3CCC(C)CC3)C2=O)cc1 ZINC000100346779 569588158 /nfs/dbraw/zinc/58/81/58/569588158.db2.gz QMOQTGFTSMUNDS-DARPEHSRSA-N 0 0 442.357 4.615 50 30 IJEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccc(C)cc4)sc3nc(N)c2C#N)cc1OC ZINC000019782235 193918592 /nfs/dbraw/zinc/91/85/92/193918592.db2.gz CLGRCLXEQMFLRT-UHFFFAOYSA-N 0 0 444.516 4.556 50 30 IJEARN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000009846153 518314974 /nfs/dbraw/zinc/31/49/74/518314974.db2.gz BVLFFKVLISBJNK-DEDYPNTBSA-N 0 0 436.895 4.577 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000017136206 518451317 /nfs/dbraw/zinc/45/13/17/518451317.db2.gz SCALCBOBSUZSLB-XYGWBWBKSA-N 0 0 441.940 4.603 50 30 IJEARN C=CCC[C@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000036207784 518723686 /nfs/dbraw/zinc/72/36/86/518723686.db2.gz UDLQBUNRYPOYTR-KRWDZBQOSA-N 0 0 431.989 4.844 50 30 IJEARN C=CCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1nc(-c2ccccc2)cs1 ZINC000013113117 518733833 /nfs/dbraw/zinc/73/38/33/518733833.db2.gz JIFUIRQKWIBOOV-UHFFFAOYSA-N 0 0 447.589 4.699 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)N1C(=S)N=NC1c1cccs1 ZINC000062579938 518779887 /nfs/dbraw/zinc/77/98/87/518779887.db2.gz BFBPMNVHTXQRTE-LLVKDONJSA-N 0 0 425.004 4.786 50 30 IJEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccc(C)cc1 ZINC000036032050 518795230 /nfs/dbraw/zinc/79/52/30/518795230.db2.gz YABKDRZSLCCAPU-UHFFFAOYSA-N 0 0 438.549 4.876 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1 ZINC000013109515 518819715 /nfs/dbraw/zinc/81/97/15/518819715.db2.gz RCAFDOHBXSZLMA-UHFFFAOYSA-N 0 0 433.529 4.776 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1nnc(CC)s1 ZINC000016662253 518826812 /nfs/dbraw/zinc/82/68/12/518826812.db2.gz MZQXJWJAHRDSOJ-FBAIOFKCSA-N 0 0 435.372 4.653 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)SC1=S ZINC000006192604 518833476 /nfs/dbraw/zinc/83/34/76/518833476.db2.gz VYGCCIQMFBUYTJ-LICLKQGHSA-N 0 0 443.462 4.683 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C(C)C)cc2)C1=O ZINC000000783823 518874801 /nfs/dbraw/zinc/87/48/01/518874801.db2.gz GCIUISGTHXJFIP-JOCHJYFZSA-N 0 0 428.326 4.566 50 30 IJEARN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000009260736 519005704 /nfs/dbraw/zinc/00/57/04/519005704.db2.gz VYUOEKGELMLOBI-GZTJUZNOSA-N 0 0 443.297 4.510 50 30 IJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC ZINC000020892434 519045796 /nfs/dbraw/zinc/04/57/96/519045796.db2.gz COILCXTVMPEXAA-QFIPXVFZSA-N 0 0 439.512 4.668 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033088168 519048002 /nfs/dbraw/zinc/04/80/02/519048002.db2.gz PNOVFUUUUDKGLS-QGZVFWFLSA-N 0 0 432.505 4.530 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC ZINC000021725544 519048699 /nfs/dbraw/zinc/04/86/99/519048699.db2.gz IHAOUGJHMKXVGJ-OAHLLOKOSA-N 0 0 432.505 4.530 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1 ZINC000064657014 519048923 /nfs/dbraw/zinc/04/89/23/519048923.db2.gz RXEFOLRJKPGJOW-LJQANCHMSA-N 0 0 439.558 4.928 50 30 IJEARN C=CCSc1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 ZINC000012771336 519077380 /nfs/dbraw/zinc/07/73/80/519077380.db2.gz VOALBBBGJQDUGP-UHFFFAOYSA-N 0 0 425.579 4.644 50 30 IJEARN C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3Cl)C3=C2CCCC3=O)s1 ZINC000002504244 519085308 /nfs/dbraw/zinc/08/53/08/519085308.db2.gz CFFYHRIBVPJFQI-CYBMUJFWSA-N 0 0 431.970 4.997 50 30 IJEARN C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c1cccc2OCC ZINC000035910793 519165374 /nfs/dbraw/zinc/16/53/74/519165374.db2.gz ANQYWFVIPKDAPA-FMIVXFBMSA-N 0 0 429.564 4.697 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(Cl)c1 ZINC000009309129 519217471 /nfs/dbraw/zinc/21/74/71/519217471.db2.gz FSTCZXAOEYQRDE-UHFFFAOYSA-N 0 0 427.961 4.581 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccncc1 ZINC000002378504 519223447 /nfs/dbraw/zinc/22/34/47/519223447.db2.gz LFJLNHBVEOESGS-UHFFFAOYSA-N 0 0 427.533 4.924 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccnc1 ZINC000002367659 519223569 /nfs/dbraw/zinc/22/35/69/519223569.db2.gz XLFVJKVHGCUXLN-UHFFFAOYSA-N 0 0 427.533 4.924 50 30 IJEARN C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1ccncc1 ZINC000013323925 519244990 /nfs/dbraw/zinc/24/49/90/519244990.db2.gz XNXBZKJLTOAJNF-UHFFFAOYSA-N 0 0 435.534 4.671 50 30 IJEARN C=CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC ZINC000013112764 519250811 /nfs/dbraw/zinc/25/08/11/519250811.db2.gz MYPCITHTAFLYEN-JOCHJYFZSA-N 0 0 448.592 4.986 50 30 IJEARN CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013571356 519734498 /nfs/dbraw/zinc/73/44/98/519734498.db2.gz ILCDCZXGTJBDDB-SBUREZEXSA-N 0 0 429.476 4.605 50 30 IJEARN CC(=O)OC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21 ZINC000000852627 519755020 /nfs/dbraw/zinc/75/50/20/519755020.db2.gz VXGVRIMXJVFHHH-QFIPXVFZSA-N 0 0 441.483 4.933 50 30 IJEARN CC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C(C)C)c1 ZINC000012815536 519835369 /nfs/dbraw/zinc/83/53/69/519835369.db2.gz XROMSMNBGQXPLI-UHFFFAOYSA-N 0 0 427.570 4.656 50 30 IJEARN CCCCCCCCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098050461 520038648 /nfs/dbraw/zinc/03/86/48/520038648.db2.gz BPUZJMFUQNRCTP-CVQXOBEKSA-N 0 0 445.559 4.782 50 30 IJEARN CCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000053319245 520049476 /nfs/dbraw/zinc/04/94/76/520049476.db2.gz JYNMRDWGIOJOTJ-UHFFFAOYSA-N 0 0 428.602 4.509 50 30 IJEARN CCCCCCCCn1c2nc3ccccc3nc2c2c1ncn(C[C@H]1CCCO1)c2=O ZINC000097952164 520052272 /nfs/dbraw/zinc/05/22/72/520052272.db2.gz DKKZAGZJRHJKRD-GOSISDBHSA-N 0 0 433.556 4.834 50 30 IJEARN CCNC(=S)N(CCc1c(C)[nH]c2ccccc21)Cc1cc(OC)c(OC)c(OC)c1 ZINC000008683906 520203724 /nfs/dbraw/zinc/20/37/24/520203724.db2.gz UWQRASILOSESKX-UHFFFAOYSA-N 0 0 441.597 4.853 50 30 IJEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443163 520428865 /nfs/dbraw/zinc/42/88/65/520428865.db2.gz JTOFFHFAQBLPTM-UHFFFAOYSA-N 0 0 442.118 4.924 50 30 IJEARN CCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2c(Cl)cccc2Cl)S1 ZINC000012194701 520472877 /nfs/dbraw/zinc/47/28/77/520472877.db2.gz FXSPEMWLJSPJPI-BYWZACNXSA-N 0 0 436.364 4.946 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000020000948 520496895 /nfs/dbraw/zinc/49/68/95/520496895.db2.gz YFDJEOQVBAKBFE-QFIPXVFZSA-N 0 0 427.541 4.650 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000020034478 520533889 /nfs/dbraw/zinc/53/38/89/520533889.db2.gz UMIOIJOESCGHHD-BOPFTXTBSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258209 520536396 /nfs/dbraw/zinc/53/63/96/520536396.db2.gz YSZXBLNYMHOIHO-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036258214 520537433 /nfs/dbraw/zinc/53/74/33/520537433.db2.gz LVMVQUFVABBOSV-RQZCQDPDSA-N 0 0 431.897 4.598 50 30 IJEARN CCCCN1C(=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000020582811 520562820 /nfs/dbraw/zinc/56/28/20/520562820.db2.gz XWRHDBJJLFPBEJ-JOCHJYFZSA-N 0 0 438.490 4.520 50 30 IJEARN CC1(C)Cc2c(sc3nc(N/N=C\c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000031934185 520576343 /nfs/dbraw/zinc/57/63/43/520576343.db2.gz SZWMQLHQTUSPOC-QFEZKATASA-N 0 0 430.533 4.745 50 30 IJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000008683214 520690933 /nfs/dbraw/zinc/69/09/33/520690933.db2.gz ZHPYPVAPQDEDNV-UHFFFAOYSA-N 0 0 441.483 4.874 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175502 520805612 /nfs/dbraw/zinc/80/56/12/520805612.db2.gz HGPREYSTCQCCGA-QHCPKHFHSA-N 0 0 448.494 4.797 50 30 IJEARN CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000057999382 520859431 /nfs/dbraw/zinc/85/94/31/520859431.db2.gz WQQNRQMMYAWPLF-QAYQYMSWSA-N 0 0 431.945 4.637 50 30 IJEARN CCCCSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850249 520979327 /nfs/dbraw/zinc/97/93/27/520979327.db2.gz NKLWCOWSCQCHAU-GOSISDBHSA-N 0 0 427.530 4.737 50 30 IJEARN CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3ccc(C#N)cc3)nc21 ZINC000035597623 521437413 /nfs/dbraw/zinc/43/74/13/521437413.db2.gz QEVCSKWYTZZBHE-UHFFFAOYSA-N 0 0 445.548 4.727 50 30 IJEARN CCc1cccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000013150492 521750059 /nfs/dbraw/zinc/75/00/59/521750059.db2.gz QGUVAJBTLUJLIH-OYKKKHCWSA-N 0 0 436.577 4.785 50 30 IJEARN COc1cc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc(Br)c1O ZINC000097073529 521981692 /nfs/dbraw/zinc/98/16/92/521981692.db2.gz ASBSGEKNHSTKIF-WTKPLQERSA-N 0 0 433.302 4.589 50 30 IJEARN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)cc1 ZINC000002958539 522039489 /nfs/dbraw/zinc/03/94/89/522039489.db2.gz MGNHDVFTYCTMGY-PASSITCSSA-N 0 0 428.920 4.794 50 30 IJEARN CN(C)c1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000095532339 522225777 /nfs/dbraw/zinc/22/57/77/522225777.db2.gz XLKXFYMQMKUAID-GOTSBPSXSA-N 0 0 444.560 4.918 50 30 IJEARN COC(=O)c1ccccc1-c1ccc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)o1 ZINC000096765569 522256069 /nfs/dbraw/zinc/25/60/69/522256069.db2.gz DWYADEABENTYHR-YFHOEESVSA-N 0 0 435.451 4.605 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000006442961 522881377 /nfs/dbraw/zinc/88/13/77/522881377.db2.gz ROTSCGJYQNSWEQ-UQBPGWFLSA-N 0 0 447.531 4.547 50 30 IJEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccc(-n3nc(C)c(Cl)c3C)cc1)NCC2 ZINC000013556861 523020852 /nfs/dbraw/zinc/02/08/52/523020852.db2.gz QQEONCKRLZCBCE-MOSHPQCFSA-N 0 0 437.927 4.529 50 30 IJEARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(C#N)c3)cc1)=NCC2 ZINC000035623012 523021939 /nfs/dbraw/zinc/02/19/39/523021939.db2.gz KWICPBNKGCRCBJ-UHFFFAOYSA-N 0 0 440.503 4.807 50 30 IJEARN COC(=O)CSc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] ZINC000008762682 523246846 /nfs/dbraw/zinc/24/68/46/523246846.db2.gz AKXJVLRDYVWUAN-DNTJNYDQSA-N 0 0 429.281 4.717 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 ZINC000009547778 523424411 /nfs/dbraw/zinc/42/44/11/523424411.db2.gz YCPYSXPVYULRRS-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc1OC ZINC000002408217 523425870 /nfs/dbraw/zinc/42/58/70/523425870.db2.gz QTBUKNULQDGXII-MSXFZWOLSA-N 0 0 434.419 4.721 50 30 biogenic IJEARN COc1ccc(/C=N/N=C2\SCC(=O)N2c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000012368406 523441497 /nfs/dbraw/zinc/44/14/97/523441497.db2.gz KWUSDUZFLZMBTP-BPRJNFSTSA-N 0 0 427.835 4.837 50 30 IJEARN COc1ccc(/N=C2/c3cc(Br)ccc3N(CN3CCC(C)CC3)C2=O)cc1 ZINC000033766372 523469592 /nfs/dbraw/zinc/46/95/92/523469592.db2.gz QMOQTGFTSMUNDS-FLFQWRMESA-N 0 0 442.357 4.615 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000013570020 523563374 /nfs/dbraw/zinc/56/33/74/523563374.db2.gz AIEKRIABOLVVBU-QFIPXVFZSA-N 0 0 448.906 4.831 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984473 523573002 /nfs/dbraw/zinc/57/30/02/523573002.db2.gz QNZVWXOOVPGGII-UHFFFAOYSA-N 0 0 449.528 4.970 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(C)cc2C)c1C ZINC000032973228 523634745 /nfs/dbraw/zinc/63/47/45/523634745.db2.gz CMJXBEFZDGBGFX-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN Cc1ccc(C)c(CN2C(=O)/C(=N\NC(=S)Nc3ccccc3F)c3ccccc32)c1 ZINC000101678007 524101175 /nfs/dbraw/zinc/10/11/75/524101175.db2.gz RPIBGUBSVFNTDV-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN Cc1ccc(C)c(N2CCN(/C(=N\c3ccc(F)cc3)NC(=O)c3ccccc3)CC2)c1 ZINC000021151807 524121883 /nfs/dbraw/zinc/12/18/83/524121883.db2.gz RHJSMXOYOVCPRI-UHFFFAOYSA-N 0 0 430.527 4.682 50 30 IJEARN Cc1cc(C)c(S(=O)(=O)N=C2C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 ZINC000100822300 524310799 /nfs/dbraw/zinc/31/07/99/524310799.db2.gz JCXKKAIXFTUFNN-NFFVHWSESA-N 0 0 444.556 4.660 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943043 524529796 /nfs/dbraw/zinc/52/97/96/524529796.db2.gz RAXDESPWEOSNDR-UHFFFAOYSA-N 0 0 439.563 4.983 50 30 IJEARN COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000002597699 524663588 /nfs/dbraw/zinc/66/35/88/524663588.db2.gz KKMXWGRBMUGGLZ-PCLIKHOPSA-N 0 0 427.533 4.868 50 30 IJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000100222817 524675599 /nfs/dbraw/zinc/67/55/99/524675599.db2.gz SSYVZAYHYBHJKB-QYQHSDTDSA-N 0 0 446.528 4.682 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1 ZINC000015799505 525019898 /nfs/dbraw/zinc/01/98/98/525019898.db2.gz LTPMYGYEYNWSBI-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c(OC)c1OC ZINC000009495990 525227045 /nfs/dbraw/zinc/22/70/45/525227045.db2.gz OZOMMRWFUZHXDU-OAQYLSRUSA-N 0 0 433.508 4.720 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003010722 525385157 /nfs/dbraw/zinc/38/51/57/525385157.db2.gz GEDUXSNWWVDHLN-QHCPKHFHSA-N 0 0 439.552 4.794 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874089 525393906 /nfs/dbraw/zinc/39/39/06/525393906.db2.gz ZGOLPPGFDDOCJX-QFIPXVFZSA-N 0 0 448.910 4.819 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc1 ZINC000020134228 525394518 /nfs/dbraw/zinc/39/45/18/525394518.db2.gz IWZCXNVTEXPEPJ-QFIPXVFZSA-N 0 0 432.549 4.909 50 30 IJEARN COc1ccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br ZINC000008747789 525434558 /nfs/dbraw/zinc/43/45/58/525434558.db2.gz JQLLMUOVGXVQGB-VTNYDHBTSA-N 0 0 439.353 4.990 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1C ZINC000002425266 525627752 /nfs/dbraw/zinc/62/77/52/525627752.db2.gz TVEXSLSEWKCQAU-JOCHJYFZSA-N 0 0 434.565 4.522 50 30 IJEARN Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2cccc(C#CC(C)(C)O)c2)cc1 ZINC000012453052 525931818 /nfs/dbraw/zinc/93/18/18/525931818.db2.gz SSCIQLNLYCLGCA-XMMPIXPASA-N 0 0 441.575 4.747 50 30 IJEARN Cc1cc(/C=N\[C@H](CO)[C@@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl ZINC000229551664 526098842 /nfs/dbraw/zinc/09/88/42/526098842.db2.gz FKNSKBGQKBTFRA-NYQDDRTFSA-N 0 0 433.335 4.620 50 30 IJEARN N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1cccc(Cl)c1 ZINC000012775024 526452471 /nfs/dbraw/zinc/45/24/71/526452471.db2.gz RLBZREZETDGFEU-UHFFFAOYSA-N 0 0 448.939 4.508 50 30 IJEARN Cc1noc(C)c1COc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000022476585 526522178 /nfs/dbraw/zinc/52/21/78/526522178.db2.gz YSLNVGBXYHVYSP-UHFFFAOYSA-N 0 0 428.410 4.671 50 30 IJEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCc3ccsc3)CC2)cc1 ZINC000022087395 526614075 /nfs/dbraw/zinc/61/40/75/526614075.db2.gz HTKFNZDWSZKTIP-UHFFFAOYSA-N 0 0 433.602 4.870 50 30 IJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000035457432 526776586 /nfs/dbraw/zinc/77/65/86/526776586.db2.gz LOBGYVKKMRDOOQ-UHFFFAOYSA-N 0 0 438.575 4.804 50 30 IJEARN Clc1ccc2nc(NC3=NCN(CCc4ccccc4)CN3)nc(-c3ccccc3)c2c1 ZINC000012376291 526969087 /nfs/dbraw/zinc/96/90/87/526969087.db2.gz AHVMINIHCGIRDE-UHFFFAOYSA-N 0 0 442.954 4.590 50 30 IJEARN O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000017099418 527203833 /nfs/dbraw/zinc/20/38/33/527203833.db2.gz VXFCRMQCLLXTCL-YDZHTSKRSA-N 0 0 435.332 4.885 50 30 IJEARN O=C(Nc1ccc(Br)cc1F)Nc1c(=O)oc2ccccc2c1N1CCCC1 ZINC000057630878 527499910 /nfs/dbraw/zinc/49/99/10/527499910.db2.gz ZCXOFFHGOJKVKX-UHFFFAOYSA-N 0 0 446.276 4.952 50 30 IJEARN O=C(C=CNc1ccccc1I)c1ccc(Br)cc1 ZINC000000899177 527598709 /nfs/dbraw/zinc/59/87/09/527598709.db2.gz LRWGNFWWOCHGGI-MDZDMXLPSA-N 0 0 428.067 4.862 50 30 IJEARN COc1ccc(N2C(=O)N[C@H](c3ccc(C#N)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1 ZINC000009218937 536662326 /nfs/dbraw/zinc/66/23/26/536662326.db2.gz FCSZHQXZMYARRN-XMMPIXPASA-N 0 0 438.487 4.750 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)n(C)c2C)C1=O ZINC000000664873 555528028 /nfs/dbraw/zinc/52/80/28/555528028.db2.gz ZYSHNCYZIGJXSC-UYRXBGFRSA-N 0 0 426.538 4.584 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000001201260 555678505 /nfs/dbraw/zinc/67/85/05/555678505.db2.gz SHWVRBBIWSTVKO-UZUQRXQVSA-N 0 0 437.923 4.883 50 30 IJEARN COc1ccc(/C=N/N=c2/scc(-c3ccccc3)n2-c2ccc(O)cc2)cc1OC ZINC000001794919 555716272 /nfs/dbraw/zinc/71/62/72/555716272.db2.gz WVFWROJDDQXCEB-JZQXFWJQSA-N 0 0 431.517 4.863 50 30 IJEARN COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001814415 555718478 /nfs/dbraw/zinc/71/84/78/555718478.db2.gz YNXPAVVCWZHXFW-QFIPXVFZSA-N 0 0 439.562 4.720 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002055461 555730589 /nfs/dbraw/zinc/73/05/89/555730589.db2.gz RFTNUHPQKQAVIW-FQEVSTJZSA-N 0 0 448.357 4.769 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OC(C)C)c(OC)c1 ZINC000002861673 555844736 /nfs/dbraw/zinc/84/47/36/555844736.db2.gz DQWBUKIFUSSRFP-FQEVSTJZSA-N 0 0 433.932 4.667 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OC(C)C)c(OC)c1 ZINC000002861674 555845148 /nfs/dbraw/zinc/84/51/48/555845148.db2.gz DQWBUKIFUSSRFP-HXUWFJFHSA-N 0 0 433.932 4.667 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1cccs1 ZINC000034718751 555858419 /nfs/dbraw/zinc/85/84/19/555858419.db2.gz LHRPCRYZEKXZMX-UHFFFAOYSA-N 0 0 426.513 4.646 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)c(OC)c1 ZINC000006190876 556079914 /nfs/dbraw/zinc/07/99/14/556079914.db2.gz IUKKHBHZUAILCP-IQGLISFBSA-N 0 0 444.535 4.834 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006196395 556080268 /nfs/dbraw/zinc/08/02/68/556080268.db2.gz XJFVYXAHXCBSKV-VWLOTQADSA-N 0 0 431.532 4.839 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1 ZINC000006924578 556110566 /nfs/dbraw/zinc/11/05/66/556110566.db2.gz NIFLZFJAWWQFIY-JOCHJYFZSA-N 0 0 448.548 4.610 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C ZINC000002798239 556141919 /nfs/dbraw/zinc/14/19/19/556141919.db2.gz HTFQBBVVPRWLKE-YSURURNPSA-N 0 0 435.311 4.789 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3cc(C)c(Cl)c(C)c3)o2)cnn1C ZINC000002798355 556141947 /nfs/dbraw/zinc/14/19/47/556141947.db2.gz IPDNYOFBVOLPBR-OPEKNORGSA-N 0 0 428.920 4.753 50 30 IJEARN CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008396430 556163623 /nfs/dbraw/zinc/16/36/23/556163623.db2.gz AYIKQAZEPCMJRJ-HNNXBMFYSA-N 0 0 442.755 4.919 50 30 IJEARN CCOc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008426820 556169416 /nfs/dbraw/zinc/16/94/16/556169416.db2.gz ADXIOSKSUIWBPO-DEOSSOPVSA-N 0 0 432.520 4.701 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008440730 556176472 /nfs/dbraw/zinc/17/64/72/556176472.db2.gz RNZMNESFGYPHKK-CLOONOSVSA-N 0 0 447.531 4.629 50 30 IJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)c(C)c1 ZINC000008744485 556208512 /nfs/dbraw/zinc/20/85/12/556208512.db2.gz IJVRSNSDGYGFLO-LSHDLFTRSA-N 0 0 428.290 4.914 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000008904651 556231584 /nfs/dbraw/zinc/23/15/84/556231584.db2.gz IBCMWNCOULMNDC-QFIPXVFZSA-N 0 0 445.446 4.785 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000009064994 556244569 /nfs/dbraw/zinc/24/45/69/556244569.db2.gz KNRIHXLPQPTOKK-KRWDZBQOSA-N 0 0 426.519 4.613 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000009110256 556247449 /nfs/dbraw/zinc/24/74/49/556247449.db2.gz NSWVWAFQNMGRJB-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3)nc2NC2=C1C(=O)CCC2 ZINC000009283114 556272089 /nfs/dbraw/zinc/27/20/89/556272089.db2.gz NJEOOIHFPZBLPL-FQEVSTJZSA-N 0 0 445.544 4.635 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009312723 556280395 /nfs/dbraw/zinc/28/03/95/556280395.db2.gz LXYHSQQAJRBHEA-FYSMJZIKSA-N 0 0 443.474 4.928 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000009328508 556282431 /nfs/dbraw/zinc/28/24/31/556282431.db2.gz LVVLFUAAMHPBQR-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009370642 556286193 /nfs/dbraw/zinc/28/61/93/556286193.db2.gz XKGXIVRMHOCEOB-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN Cc1ccc([C@@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009429825 556290893 /nfs/dbraw/zinc/29/08/93/556290893.db2.gz TXXHIMWPEUGGQC-FQEVSTJZSA-N 0 0 437.503 4.662 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)cc1OC ZINC000009559932 556298887 /nfs/dbraw/zinc/29/88/87/556298887.db2.gz NHTKZPDGMVMUGO-UONOGXRCSA-N 0 0 429.875 4.501 50 30 IJEARN CCCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000009592379 556301491 /nfs/dbraw/zinc/30/14/91/556301491.db2.gz DTQJVZQSXGEJSR-QFIPXVFZSA-N 0 0 445.519 4.940 50 30 IJEARN CCCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000009592383 556301515 /nfs/dbraw/zinc/30/15/15/556301515.db2.gz DTQJVZQSXGEJSR-JOCHJYFZSA-N 0 0 445.519 4.940 50 30 IJEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000009704198 556307246 /nfs/dbraw/zinc/30/72/46/556307246.db2.gz JXFFFUDTDLWZCZ-HXUWFJFHSA-N 0 0 445.544 4.635 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@H]2c1ccco1 ZINC000014606307 556429354 /nfs/dbraw/zinc/42/93/54/556429354.db2.gz WORGCIBBZULRQR-VWLOTQADSA-N 0 0 433.552 4.955 50 30 IJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Br)o1 ZINC000015015625 556484791 /nfs/dbraw/zinc/48/47/91/556484791.db2.gz MYSFIOBUNHZCIM-XFFZJAGNSA-N 0 0 428.105 4.696 50 30 IJEARN CN1CCN([C@H]2/C(=N\C3CCCCC3)N(c3ccccc3Cl)C(=S)C2(C)C)CC1 ZINC000022938514 556581479 /nfs/dbraw/zinc/58/14/79/556581479.db2.gz PHFWHRMVACZCDR-MEQARESCSA-N 0 0 433.065 4.861 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(OC)c2)c1C ZINC000032971680 556589634 /nfs/dbraw/zinc/58/96/34/556589634.db2.gz QNTBBPFAUPPBJS-UHFFFAOYSA-N 0 0 439.947 4.580 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972816 556591700 /nfs/dbraw/zinc/59/17/00/556591700.db2.gz RVLCJTZLYBGGPI-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1cc(C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)ccc1OC(F)F ZINC000032912906 556593575 /nfs/dbraw/zinc/59/35/75/556593575.db2.gz LPNZLMDEWLVQIW-UHFFFAOYSA-N 0 0 425.391 4.916 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(C)c2)c1C ZINC000032973276 556593701 /nfs/dbraw/zinc/59/37/01/556593701.db2.gz IPXKDKIRASGRIY-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(F)c2)c1C ZINC000032973402 556594163 /nfs/dbraw/zinc/59/41/63/556594163.db2.gz FYTXLBVFVBCILC-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(C)cc1C ZINC000032973567 556594342 /nfs/dbraw/zinc/59/43/42/556594342.db2.gz HPHMZYICQXDRFQ-UHFFFAOYSA-N 0 0 431.584 4.711 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(C)cc1C ZINC000032973562 556594376 /nfs/dbraw/zinc/59/43/76/556594376.db2.gz HAOQCNMFJCHSKV-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000016266854 556595615 /nfs/dbraw/zinc/59/56/15/556595615.db2.gz YKLSTHRBRPEELH-JOCHJYFZSA-N 0 0 437.540 4.520 50 30 IJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000016293866 556598916 /nfs/dbraw/zinc/59/89/16/556598916.db2.gz HEOHSFLIAGVTKL-MZNJEOGPSA-N 0 0 435.520 4.993 50 30 IJEARN COc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC ZINC000032916765 556615632 /nfs/dbraw/zinc/61/56/32/556615632.db2.gz BSLBFZDXPNGGFF-LICLKQGHSA-N 0 0 447.354 4.975 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016729247 556631247 /nfs/dbraw/zinc/63/12/47/556631247.db2.gz PSGASONMBGICOK-QHCPKHFHSA-N 0 0 446.478 4.570 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733171 556632277 /nfs/dbraw/zinc/63/22/77/556632277.db2.gz TXDBXLSCPZOHFY-VWNXMTODSA-N 0 0 447.531 4.571 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 ZINC000100628266 556634891 /nfs/dbraw/zinc/63/48/91/556634891.db2.gz ARHCBQGPHBJMET-AZCDHQAESA-N 0 0 430.942 4.540 50 30 IJEARN O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097359 556661711 /nfs/dbraw/zinc/66/17/11/556661711.db2.gz HFPHKLUMSXQRCY-NHYWBVRUSA-N 0 0 431.275 4.906 50 30 IJEARN O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189622 556672251 /nfs/dbraw/zinc/67/22/51/556672251.db2.gz DNUDYJKPTSAIOM-IBGZPJMESA-N 0 0 431.517 4.745 50 30 IJEARN Nc1ccc(C#Cc2cnn3c2nc(-c2ccc(C(F)(F)F)cc2)cc3C(F)(F)F)cn1 ZINC000115922684 556696989 /nfs/dbraw/zinc/69/69/89/556696989.db2.gz DMJHZVARRXJSEG-UHFFFAOYSA-N 0 0 447.342 4.811 50 30 investigational IJEARN CCN1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 ZINC000033027216 556706133 /nfs/dbraw/zinc/70/61/33/556706133.db2.gz WTYCSKYSNCZWJX-UHFFFAOYSA-N 0 0 428.492 4.680 50 30 IJEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000019535745 556794101 /nfs/dbraw/zinc/79/41/01/556794101.db2.gz GPJHHQHGICKCPD-QFIPXVFZSA-N 0 0 439.552 4.794 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccncc2)cc1 ZINC000019644833 556839437 /nfs/dbraw/zinc/83/94/37/556839437.db2.gz RIHPDXNXLIKYNO-NLFFAJNJSA-N 0 0 446.547 4.651 50 30 IJEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 ZINC000019645664 556840060 /nfs/dbraw/zinc/84/00/60/556840060.db2.gz FBOMASOLOGTKGD-FQEVSTJZSA-N 0 0 447.348 4.569 50 30 IJEARN COc1cc(OC)c(C(=O)/C=C\c2cc(Br)c(O)c(OC)c2)cc1Cl ZINC000096792656 556845515 /nfs/dbraw/zinc/84/55/15/556845515.db2.gz HXEPKUDVVUCKSK-PLNGDYQASA-N 0 0 427.678 4.730 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761913 556905656 /nfs/dbraw/zinc/90/56/56/556905656.db2.gz CTVIIZGJVLCAJS-CPJSRVTESA-N 0 0 428.532 4.929 50 30 IJEARN O=C(Cc1ccccc1)N[C@@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl ZINC000019892555 556939802 /nfs/dbraw/zinc/93/98/02/556939802.db2.gz RQQDDCREIAXJES-INIZCTEOSA-N 0 0 434.820 4.711 50 30 IJEARN Cc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943341 557018238 /nfs/dbraw/zinc/01/82/38/557018238.db2.gz RUDMVMNRLXAWPL-UHFFFAOYSA-N 0 0 439.563 4.983 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1 ZINC000032943467 557019675 /nfs/dbraw/zinc/01/96/75/557019675.db2.gz NSSDMUUERSBRJG-UHFFFAOYSA-N 0 0 430.483 4.756 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)ccc1C ZINC000046125906 557038104 /nfs/dbraw/zinc/03/81/04/557038104.db2.gz AQHYXZQOLFUUBD-UHFFFAOYSA-N 0 0 443.551 4.870 50 30 IJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000023382789 557089821 /nfs/dbraw/zinc/08/98/21/557089821.db2.gz DLRFDUUJGMRWRP-JOCHJYFZSA-N 0 0 443.927 4.913 50 30 IJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN(Cc2cccs2)C2CC2)c1C#N ZINC000024774296 557136831 /nfs/dbraw/zinc/13/68/31/557136831.db2.gz JTXVFXBEZQRQOB-UHFFFAOYSA-N 0 0 436.556 4.829 50 30 IJEARN C=CCc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c(OC)c1 ZINC000014734738 557162472 /nfs/dbraw/zinc/16/24/72/557162472.db2.gz OCUASRLWAKOCBC-UHFFFAOYSA-N 0 0 446.503 4.702 50 30 IJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000009306077 557186074 /nfs/dbraw/zinc/18/60/74/557186074.db2.gz SQTVVILMPWUKMX-UHFFFAOYSA-N 0 0 443.370 4.548 50 30 IJEARN CCOC(=O)c1ccc(/N=C\c2ccc(OC(=O)c3ccccc3OC(C)=O)cc2)cc1 ZINC000100846220 557191693 /nfs/dbraw/zinc/19/16/93/557191693.db2.gz KHBSWWHYSRSHAX-QQXSKIMKSA-N 0 0 431.444 4.758 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000097944121 557230057 /nfs/dbraw/zinc/23/00/57/557230057.db2.gz FBUDLCRCQXEDRJ-UHFFFAOYSA-N 0 0 449.020 4.968 50 30 IJEARN C=CCN(C(=O)c1nc2nccc(C)n2n1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000018085175 557235973 /nfs/dbraw/zinc/23/59/73/557235973.db2.gz JVTXBGKCCZILJF-UHFFFAOYSA-N 0 0 445.335 4.696 50 30 IJEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@@H](C)c2ccccc2)C[C@H]1C ZINC000604405044 557248332 /nfs/dbraw/zinc/24/83/32/557248332.db2.gz OYUYSZCZONPIPF-CDEUHXGRSA-N 0 0 441.911 4.515 50 30 biogenic IJEARN O=c1[nH][nH]c2c1[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018200268 557249146 /nfs/dbraw/zinc/24/91/46/557249146.db2.gz SIZCUYYRPHKPGZ-BDJLRTHQSA-N 0 0 431.370 4.565 50 30 IJEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)ccc1OCC#N ZINC000018254821 557254578 /nfs/dbraw/zinc/25/45/78/557254578.db2.gz VLNJDKOHOAXGFP-ODLFYWEKSA-N 0 0 427.913 4.841 50 30 IJEARN COC(=O)[C@H](NC(=O)c1ccc(/N=C\c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100845856 557277163 /nfs/dbraw/zinc/27/71/63/557277163.db2.gz CWYHILHPMCLADW-GRXWVWHVSA-N 0 0 446.547 4.631 50 30 IJEARN C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OC ZINC000002844740 557325009 /nfs/dbraw/zinc/32/50/09/557325009.db2.gz XBCBKLVTQGKFLU-PXNMLYILSA-N 0 0 449.246 4.820 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000002849258 557325533 /nfs/dbraw/zinc/32/55/33/557325533.db2.gz ZIIFGBKEMPHXJJ-UHFFFAOYSA-N 0 0 430.533 4.927 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102484116 557330845 /nfs/dbraw/zinc/33/08/45/557330845.db2.gz NBPAWCJTGYKUEV-MRJHHRETSA-N 0 0 434.879 4.678 50 30 IJEARN CCC(NCCc1c(C)[nH]c2ccc(OC)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140263 557333984 /nfs/dbraw/zinc/33/39/84/557333984.db2.gz KLLNZDXSEZZLQX-UHFFFAOYSA-N 0 0 430.548 4.997 50 30 IJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102569767 557354715 /nfs/dbraw/zinc/35/47/15/557354715.db2.gz ZCWAEYIXJAXSEZ-YDJIHCHBSA-N 0 0 447.362 4.757 50 30 IJEARN CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102577230 557355155 /nfs/dbraw/zinc/35/51/55/557355155.db2.gz MMCJKNHOKVGZTP-OAQYLSRUSA-N 0 0 429.520 4.765 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102712208 557374057 /nfs/dbraw/zinc/37/40/57/557374057.db2.gz NPMJJBZMVNTQDO-MOBKVPTQSA-N 0 0 432.476 4.741 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102799738 557389784 /nfs/dbraw/zinc/38/97/84/557389784.db2.gz QDBQLIJELKVABC-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1OC ZINC000102801262 557390900 /nfs/dbraw/zinc/39/09/00/557390900.db2.gz ROFPTKCGVSBWDP-MOBKVPTQSA-N 0 0 449.890 4.984 50 30 IJEARN CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262319 557397047 /nfs/dbraw/zinc/39/70/47/557397047.db2.gz CGZZUKHLBXAYPH-WZTHKDHVSA-N 0 0 441.862 4.949 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000102858536 557399449 /nfs/dbraw/zinc/39/94/49/557399449.db2.gz CDBFIMIAGKUWQK-GHNGSUTGSA-N 0 0 440.908 4.745 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 ZINC000103321595 557433861 /nfs/dbraw/zinc/43/38/61/557433861.db2.gz GMQDPAMGZPULCI-VYIQYICTSA-N 0 0 430.529 4.928 50 30 IJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=N)S1 ZINC000103680434 557440057 /nfs/dbraw/zinc/44/00/57/557440057.db2.gz DOIYWYOBXIIKFZ-KFTBRXMNSA-N 0 0 444.557 4.692 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000000641518 562918827 /nfs/dbraw/zinc/91/88/27/562918827.db2.gz VPDVDLOEEXCFRH-UHFFFAOYSA-N 0 0 439.606 4.952 50 30 IJEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002223711 562926439 /nfs/dbraw/zinc/92/64/39/562926439.db2.gz YHHQZLFZISHRPF-GFCCVEGCSA-N 0 0 436.562 4.835 50 30 IJEARN COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc43)o2)cc1 ZINC000002401864 562927372 /nfs/dbraw/zinc/92/73/72/562927372.db2.gz PYNKKMZSVFDYAC-UHFFFAOYSA-N 0 0 430.485 4.851 50 30 in-vitro IJEARN CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O ZINC000003268115 562933544 /nfs/dbraw/zinc/93/35/44/562933544.db2.gz ODDMZPMOXQBUAF-UHFFFAOYSA-N 0 0 431.473 4.534 50 30 aggregator IJEARN COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000008830120 562964804 /nfs/dbraw/zinc/96/48/04/562964804.db2.gz GMTBAMFJVQMOIG-NYYWCZLTSA-N 0 0 436.435 4.967 50 30 IJEARN CNC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1ccc2c(c1)OCO2 ZINC000013141768 562985282 /nfs/dbraw/zinc/98/52/82/562985282.db2.gz DTYSCQAKJKAOMV-WJDWOHSUSA-N 0 0 430.460 4.584 50 30 IJEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 ZINC000059573942 563146655 /nfs/dbraw/zinc/14/66/55/563146655.db2.gz OTRFRNNIWWWYJW-MQNCWCGJSA-N 0 0 440.550 4.539 50 30 IJEARN Cc1ccc(C=C2Oc3c(ccc4c3[C@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)o1 ZINC000604404984 568625976 /nfs/dbraw/zinc/62/59/76/568625976.db2.gz NCLUYZSTWPIDQM-QREGZJMFSA-N 0 0 439.423 4.899 50 30 biogenic IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000000934484 568638803 /nfs/dbraw/zinc/63/88/03/568638803.db2.gz HZFCUCKSSCESRH-HXUWFJFHSA-N 0 0 449.304 4.935 50 30 IJEARN N#Cc1cccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)cc3)C2=O)c1 ZINC000034734880 568737586 /nfs/dbraw/zinc/73/75/86/568737586.db2.gz UVXVXGNFPHGMFS-UHFFFAOYSA-N 0 0 428.467 4.782 50 30 IJEARN COc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4ccc(C#N)cc4)C3=O)c2)c1 ZINC000034735450 568737590 /nfs/dbraw/zinc/73/75/90/568737590.db2.gz KACGEHBYJKNEFK-UHFFFAOYSA-N 0 0 440.503 4.651 50 30 IJEARN COc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1O ZINC000001230831 568758514 /nfs/dbraw/zinc/75/85/14/568758514.db2.gz JQOYJLMIXDZUTN-FBCYGCLPSA-N 0 0 429.108 4.999 50 30 IJEARN O=C(On1c(=O)c2cc(Cl)cc(Cl)c2nc1C(F)(F)F)c1ccc(Cl)cc1 ZINC000001401961 568786502 /nfs/dbraw/zinc/78/65/02/568786502.db2.gz YLMGEDVZZUNXOR-UHFFFAOYSA-N 0 0 437.588 4.645 50 30 IJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000016789658 568792766 /nfs/dbraw/zinc/79/27/66/568792766.db2.gz GQYGEDGNNBBULC-PCLIKHOPSA-N 0 0 445.548 4.789 50 30 IJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000016789655 568792802 /nfs/dbraw/zinc/79/28/02/568792802.db2.gz NQBCNJSIASKDSG-PCLIKHOPSA-N 0 0 445.548 4.789 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001436426 568799945 /nfs/dbraw/zinc/79/99/45/568799945.db2.gz SQYMXGAJBVRCGG-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729154 568813371 /nfs/dbraw/zinc/81/33/71/568813371.db2.gz CFNMRTJYFMSBCO-UHFFFAOYSA-N 0 0 430.527 4.560 50 30 IJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccccc1C ZINC000009427255 568818870 /nfs/dbraw/zinc/81/88/70/568818870.db2.gz SCBKXLKMKSRLCW-OAQYLSRUSA-N 0 0 432.549 4.897 50 30 IJEARN C=CCN(CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccsc1 ZINC000011786900 568820654 /nfs/dbraw/zinc/82/06/54/568820654.db2.gz CSNPRRWTQJBNQQ-UHFFFAOYSA-N 0 0 427.551 4.571 50 30 IJEARN C=CCn1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000011821403 568820832 /nfs/dbraw/zinc/82/08/32/568820832.db2.gz XHMJDJYKDSFHBR-QHCPKHFHSA-N 0 0 431.540 4.558 50 30 IJEARN C=C(C)Cn1c(S[C@@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000001120782 568833093 /nfs/dbraw/zinc/83/30/93/568833093.db2.gz FJQANAGXCSOGTA-AWEZNQCLSA-N 0 0 440.590 4.843 50 30 IJEARN CCOc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)cc2)cc1 ZINC000001101469 568833259 /nfs/dbraw/zinc/83/32/59/568833259.db2.gz FZKUROQPEBOIFY-OAQYLSRUSA-N 0 0 426.607 4.652 50 30 IJEARN C=CCn1c(=O)c2cc(I)ccc2nc1SCCc1ccccc1 ZINC000001109239 568833286 /nfs/dbraw/zinc/83/32/86/568833286.db2.gz XIWCJAFXFIUNDI-UHFFFAOYSA-N 0 0 448.329 4.522 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000002161821 568834708 /nfs/dbraw/zinc/83/47/08/568834708.db2.gz KVVOHZCRFTYQIN-WQRHYEAKSA-N 0 0 431.872 4.736 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2sc(C)c(C)c2c1=O ZINC000002375073 568835177 /nfs/dbraw/zinc/83/51/77/568835177.db2.gz XGMISFBDXIAMHY-UHFFFAOYSA-N 0 0 427.595 4.862 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000002359098 568835184 /nfs/dbraw/zinc/83/51/84/568835184.db2.gz BOBLDXMWJQFRMD-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002439019 568835697 /nfs/dbraw/zinc/83/56/97/568835697.db2.gz AHWWVRAJZWCIHP-UHFFFAOYSA-N 0 0 440.590 4.897 50 30 IJEARN C=CCN(C(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000026458341 568862757 /nfs/dbraw/zinc/86/27/57/568862757.db2.gz RRYSNFIBKSZDEM-HXUWFJFHSA-N 0 0 432.351 4.616 50 30 IJEARN N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCCN1C(=O)c2ccccc2C1=O ZINC000006190391 568874715 /nfs/dbraw/zinc/87/47/15/568874715.db2.gz YUWDQPNZGQZFPG-UHFFFAOYSA-N 0 0 425.513 4.886 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC[C@@H](C)C3)C2=O)cc1Br ZINC000016311789 568876639 /nfs/dbraw/zinc/87/66/39/568876639.db2.gz CZUWYHNGYAZSMD-MQUBGCMGSA-N 0 0 426.358 4.914 50 30 IJEARN COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000252327511 568919665 /nfs/dbraw/zinc/91/96/65/568919665.db2.gz KMXSDOCGGMZWAS-STWAUAMUSA-N 0 0 445.500 4.623 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000027025991 568939437 /nfs/dbraw/zinc/93/94/37/568939437.db2.gz MTCKKNUSYMIXOX-FQEVSTJZSA-N 0 0 427.485 4.783 50 30 IJEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006906816 569106010 /nfs/dbraw/zinc/10/60/10/569106010.db2.gz MURKFWRZHBTQRB-YDZHTSKRSA-N 0 0 448.460 4.878 50 30 IJEARN CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000239412443 569139162 /nfs/dbraw/zinc/13/91/62/569139162.db2.gz SRUCGZGLBWELGI-CCDWMCETSA-N 0 0 425.500 4.623 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)nc21 ZINC000010059426 569152249 /nfs/dbraw/zinc/15/22/49/569152249.db2.gz IIMLAFAPECVKBS-HXUWFJFHSA-N 0 0 445.548 4.878 50 30 IJEARN N#Cc1cccc(-c2c[nH]c(CNC(=O)c3csc(-c4ccc(Cl)s4)n3)n2)c1 ZINC000089780866 569162881 /nfs/dbraw/zinc/16/28/81/569162881.db2.gz YEKUDMGUMNCXRX-UHFFFAOYSA-N 0 0 425.926 4.717 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2c3ccccc3[nH]c2c1=O ZINC000016994033 569169713 /nfs/dbraw/zinc/16/97/13/569169713.db2.gz ZXUKTWPHMMTBHS-UHFFFAOYSA-N 0 0 432.549 4.720 50 30 IJEARN CC(C)(C)n1ncc(Oc2ccc(CON=C(C#N)c3ccccc3)cc2)c(Cl)c1=O ZINC000252597926 569193388 /nfs/dbraw/zinc/19/33/88/569193388.db2.gz CWHWHLLXGOSDDR-UHFFFAOYSA-N 0 0 436.899 4.888 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1ccc(F)cc1 ZINC000252598265 569193393 /nfs/dbraw/zinc/19/33/93/569193393.db2.gz CZBVXLGRZWRFFV-OAHLLOKOSA-N 0 0 426.300 4.723 50 30 IJEARN COc1cc2c(cc1OC)C(NN=C(C(=O)c1ccccc1)c1ccccc1)=NC(C)(C)C2 ZINC000252607671 569194719 /nfs/dbraw/zinc/19/47/19/569194719.db2.gz HDVJKOXLGHJKJI-UHFFFAOYSA-N 0 0 441.531 4.662 50 30 IJEARN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl ZINC000252632029 569204848 /nfs/dbraw/zinc/20/48/48/569204848.db2.gz VOQRXGZDHYYYQW-UHFFFAOYSA-N 0 0 440.799 4.822 50 30 IJEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002233075 569210771 /nfs/dbraw/zinc/21/07/71/569210771.db2.gz KXWRZGSURRGCIK-MZJWZYIUSA-N 0 0 440.894 4.955 50 30 IJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1 ZINC000253414517 569266133 /nfs/dbraw/zinc/26/61/33/569266133.db2.gz XRYLMGCWWZCPDO-ZIHVZMLCSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN CCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N ZINC000000677129 569284964 /nfs/dbraw/zinc/28/49/64/569284964.db2.gz AFKWLEHNBZDZDO-UHFFFAOYSA-N 0 0 434.517 4.960 50 30 IJEARN CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N ZINC000000662031 569284967 /nfs/dbraw/zinc/28/49/67/569284967.db2.gz VZDCKWHZTUWQKI-UHFFFAOYSA-N 0 0 449.532 4.767 50 30 IJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)/C=C/c1nc2ccccc2s1 ZINC000008825880 569290890 /nfs/dbraw/zinc/29/08/90/569290890.db2.gz LYCQCAFUPDJQBA-BQYQJAHWSA-N 0 0 429.295 4.948 50 30 IJEARN Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020091812 569305089 /nfs/dbraw/zinc/30/50/89/569305089.db2.gz PEJIXHAWVNGEQW-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000013387903 569315310 /nfs/dbraw/zinc/31/53/10/569315310.db2.gz WYIAYQMXECAGGE-IEBWSBKVSA-N 0 0 425.414 4.976 50 30 IJEARN CC(C)[C@H](C)N(CC(F)(F)F)S(=O)(=O)c1ccc(CCNC(=O)C(C)(C)C)s1 ZINC000328594162 569317552 /nfs/dbraw/zinc/31/75/52/569317552.db2.gz VTRTXMCOQCUEQL-ZDUSSCGKSA-N 0 0 442.569 4.891 50 30 IJEARN N#CCSc1ccccc1NC(=O)CN1CCCCC[C@H]1C[C@H](O)c1cccs1 ZINC000079024410 569322751 /nfs/dbraw/zinc/32/27/51/569322751.db2.gz PBBPPVVNHGVISJ-HKUYNNGSSA-N 0 0 429.611 4.671 50 30 IJEARN N#Cc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000019805100 569329783 /nfs/dbraw/zinc/32/97/83/569329783.db2.gz AZWLBNZOQHPZRX-UHFFFAOYSA-N 0 0 427.573 4.631 50 30 IJEARN COc1ccc(-c2noc(CCCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2)cc1 ZINC000019816437 569329792 /nfs/dbraw/zinc/32/97/92/569329792.db2.gz XLLNDVBSZBVZLD-CQSZACIVSA-N 0 0 436.537 4.765 50 30 IJEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCCN3CCOCC3)c2C#N)cc1 ZINC000019891796 569331652 /nfs/dbraw/zinc/33/16/52/569331652.db2.gz GCLZLVBDRCDZLH-UHFFFAOYSA-N 0 0 431.561 4.720 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(C)c4)nn32)cc1 ZINC000020134225 569335534 /nfs/dbraw/zinc/33/55/34/569335534.db2.gz IWZCXNVTEXPEPJ-JOCHJYFZSA-N 0 0 432.549 4.909 50 30 IJEARN CSc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095479292 569373692 /nfs/dbraw/zinc/37/36/92/569373692.db2.gz SKGRXFNQSWSENN-UHFFFAOYSA-N 0 0 443.016 4.502 50 30 IJEARN C=CCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(OCC)cc3)C2=O)cc1OC ZINC000096581057 569401719 /nfs/dbraw/zinc/40/17/19/569401719.db2.gz WCKUSNZLPQZMGV-STZFKDTASA-N 0 0 440.521 4.765 50 30 IJEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000002504236 569406166 /nfs/dbraw/zinc/40/61/66/569406166.db2.gz DSHLJIDPNFYGMW-HNNXBMFYSA-N 0 0 425.579 4.980 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052623 569406843 /nfs/dbraw/zinc/40/68/43/569406843.db2.gz DAKXMZMCUOTINR-MZNJEOGPSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1cccc(C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1 ZINC000028293830 569409559 /nfs/dbraw/zinc/40/95/59/569409559.db2.gz MWZFPVFXYQBUNG-XHSKXDHISA-N 0 0 444.516 4.984 50 30 IJEARN N#Cc1c(N)nc2sc(C(=O)Nc3cccc4ncccc43)c(N)c2c1-c1cccs1 ZINC000215676007 569411318 /nfs/dbraw/zinc/41/13/18/569411318.db2.gz UPKAYJQRRBWEBC-UHFFFAOYSA-N 0 0 442.529 4.861 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Nc3ccccc3)s1)CCCC2 ZINC000002628109 569411866 /nfs/dbraw/zinc/41/18/66/569411866.db2.gz WYUYMCQHIUDKNW-UHFFFAOYSA-N 0 0 427.580 4.824 50 30 IJEARN CCOc1cc(NC(=O)c2ccc(C#N)cc2)c(OCC)cc1NC(=O)c1ccccc1 ZINC000002640685 569413645 /nfs/dbraw/zinc/41/36/45/569413645.db2.gz NOUXULMWLGTQAY-UHFFFAOYSA-N 0 0 429.476 4.860 50 30 IJEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc2c(c1)OCCO2 ZINC000215723678 569414154 /nfs/dbraw/zinc/41/41/54/569414154.db2.gz FWRKJQWSPFSUQP-DHRITJCHSA-N 0 0 439.924 4.988 50 30 IJEARN N#CCCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)c1cccc(C(F)(F)F)c1 ZINC000002654572 569415292 /nfs/dbraw/zinc/41/52/92/569415292.db2.gz IMOGZDXBUHRVMW-UHFFFAOYSA-N 0 0 437.472 4.591 50 30 IJEARN CC(C)c1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccnc1 ZINC000002664998 569416441 /nfs/dbraw/zinc/41/64/41/569416441.db2.gz PKTDGAMWKFTRDW-DEOSSOPVSA-N 0 0 448.596 4.599 50 30 IJEARN CC[C@@H](OC(=O)c1cc(C)nc2ccccc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002751073 569420061 /nfs/dbraw/zinc/42/00/61/569420061.db2.gz HGPRNFBNAPJCJY-HXUWFJFHSA-N 0 0 433.533 4.929 50 30 IJEARN O=C(Oc1cccc(/C=N/c2cc(Cl)ccc2O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003113312 569440372 /nfs/dbraw/zinc/44/03/72/569440372.db2.gz SXHVNWIBPQXURL-SSDVNMTOSA-N 0 0 441.783 4.832 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccncc1 ZINC000003322825 569446049 /nfs/dbraw/zinc/44/60/49/569446049.db2.gz HWHUNNOEDXGUIZ-UHFFFAOYSA-N 0 0 448.577 4.689 50 30 IJEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O ZINC000217677336 569451504 /nfs/dbraw/zinc/45/15/04/569451504.db2.gz HNJAYDHKYZZTDK-HXUWFJFHSA-N 0 0 427.456 4.971 50 30 biogenic IJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)cc1Cl ZINC000003460027 569451629 /nfs/dbraw/zinc/45/16/29/569451629.db2.gz JSXFWPNXFGLGLL-UHFFFAOYSA-N 0 0 436.827 4.594 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OCC)c1 ZINC000003472646 569452179 /nfs/dbraw/zinc/45/21/79/569452179.db2.gz YVEOZTBEYDUJQD-UHFFFAOYSA-N 0 0 436.533 4.719 50 30 IJEARN N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000003526045 569453292 /nfs/dbraw/zinc/45/32/92/569453292.db2.gz XWNHZXZEIQMICK-UHFFFAOYSA-N 0 0 440.381 4.511 50 30 IJEARN COc1cc2c(cc1C)C(=NOC(=O)c1ccccc1I)CCC2 ZINC000004017978 569458163 /nfs/dbraw/zinc/45/81/63/569458163.db2.gz VTVWITVARLXYMY-UHFFFAOYSA-N 0 0 435.261 4.506 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc1 ZINC000066437674 569462194 /nfs/dbraw/zinc/46/21/94/569462194.db2.gz BTJCVCUZZANXHP-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN O=[N+]([O-])c1ccc(F)c(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000008384828 569462671 /nfs/dbraw/zinc/46/26/71/569462671.db2.gz HQDYSDFXVYLGST-ZVHZXABRSA-N 0 0 444.430 4.852 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000008415426 569464062 /nfs/dbraw/zinc/46/40/62/569464062.db2.gz WKYFVQQAHOZNGE-FQEVSTJZSA-N 0 0 427.426 4.707 50 30 IJEARN CCCCOc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000008448530 569464860 /nfs/dbraw/zinc/46/48/60/569464860.db2.gz MZKRQYYRZZYHHR-TWJOJJKGSA-N 0 0 441.531 4.864 50 30 IJEARN CCOC(=O)c1sc2nccc(OC)c2c1NC=NOCc1ccc(F)cc1Cl ZINC000008733630 569472534 /nfs/dbraw/zinc/47/25/34/569472534.db2.gz FMWAZBSOSOPILX-UHFFFAOYSA-N 0 0 437.880 4.846 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008740717 569472843 /nfs/dbraw/zinc/47/28/43/569472843.db2.gz RKQTUCPODYEVIZ-JOCHJYFZSA-N 0 0 432.476 4.898 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008740758 569472885 /nfs/dbraw/zinc/47/28/85/569472885.db2.gz XARDQSGJHSTVMP-JOCHJYFZSA-N 0 0 448.475 4.562 50 30 IJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000008918011 569486130 /nfs/dbraw/zinc/48/61/30/569486130.db2.gz FPTXQRXPYOEYEY-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN N#Cc1c2c(sc1NC(=O)Cn1cnc3scc(-c4ccccc4)c3c1=O)CCCC2 ZINC000008919870 569486452 /nfs/dbraw/zinc/48/64/52/569486452.db2.gz HIPDZVBJVPXQAC-UHFFFAOYSA-N 0 0 446.557 4.576 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996182 569495754 /nfs/dbraw/zinc/49/57/54/569495754.db2.gz LZYQBJCMYUSPSN-YSKYEHIFSA-N 0 0 445.519 4.668 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000008996187 569495773 /nfs/dbraw/zinc/49/57/73/569495773.db2.gz BEJXUGZULJOSMG-HXUWFJFHSA-N 0 0 449.532 4.725 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009085860 569500540 /nfs/dbraw/zinc/50/05/40/569500540.db2.gz QVKUWDYRIDDHJX-QFIPXVFZSA-N 0 0 448.906 4.912 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000009088729 569500926 /nfs/dbraw/zinc/50/09/26/569500926.db2.gz WLURTHIEUUFDJZ-FQEVSTJZSA-N 0 0 429.900 4.736 50 30 IJEARN C=CCN1c2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2OCC(C)(C)C1=O ZINC000009166838 569508913 /nfs/dbraw/zinc/50/89/13/569508913.db2.gz JLRWQRQWLDXLBI-UHFFFAOYSA-N 0 0 442.581 4.659 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000009179052 569509820 /nfs/dbraw/zinc/50/98/20/569509820.db2.gz HRMYJPQOGSBDCN-HSZRJFAPSA-N 0 0 437.536 4.645 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009270279 569517638 /nfs/dbraw/zinc/51/76/38/569517638.db2.gz WDLPFJZYVZONPL-KRWDZBQOSA-N 0 0 426.519 4.613 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1C ZINC000009272585 569517885 /nfs/dbraw/zinc/51/78/85/569517885.db2.gz BDRJUWMUNFJRAY-HSZRJFAPSA-N 0 0 437.536 4.789 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009320286 569522523 /nfs/dbraw/zinc/52/25/23/569522523.db2.gz JAFGIOLRCVIFAP-SZNDQCEHSA-N 0 0 446.528 4.812 50 30 IJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000009328569 569522853 /nfs/dbraw/zinc/52/28/53/569522853.db2.gz ZNKUERTVIINSQQ-UTKZUKDTSA-N 0 0 427.570 4.661 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009374446 569527144 /nfs/dbraw/zinc/52/71/44/569527144.db2.gz OJQWBXDZJBEYDQ-HXUWFJFHSA-N 0 0 427.928 4.862 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000009436375 569534884 /nfs/dbraw/zinc/53/48/84/569534884.db2.gz ZYLPLWWVPSYZQK-LJJIPZOBSA-N 0 0 426.428 4.777 50 30 IJEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2F)nnc1C1CCCCC1 ZINC000009456978 569536753 /nfs/dbraw/zinc/53/67/53/569536753.db2.gz CBOUHAHJKGDLIZ-UHFFFAOYSA-N 0 0 427.549 4.690 50 30 IJEARN Cc1ccc(N(C(=O)COC(=O)c2cccc(C#N)c2)c2nc3ccccc3s2)cc1 ZINC000009507387 569542031 /nfs/dbraw/zinc/54/20/31/569542031.db2.gz DHSIVXIUFGQSSO-UHFFFAOYSA-N 0 0 427.485 4.998 50 30 IJEARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)[C@@H](C#N)c2nc3ccccc3n2C)c1 ZINC000009510178 569542702 /nfs/dbraw/zinc/54/27/02/569542702.db2.gz LFMNCEQVOFKQEA-OAQYLSRUSA-N 0 0 447.498 4.925 50 30 IJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000009578648 569548379 /nfs/dbraw/zinc/54/83/79/569548379.db2.gz JUVVAPKUEMULKD-UHFFFAOYSA-N 0 0 438.509 4.543 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc(Br)cc2F)c1C#N ZINC000009587498 569549799 /nfs/dbraw/zinc/54/97/99/569549799.db2.gz NPMVXUXKUYYPRN-UHFFFAOYSA-N 0 0 446.276 4.537 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc(F)cc2Br)c1C#N ZINC000009587497 569549801 /nfs/dbraw/zinc/54/98/01/569549801.db2.gz BINAABGRPLEOSZ-UHFFFAOYSA-N 0 0 446.276 4.537 50 30 IJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2ncnc3ccccc32)c1C#N ZINC000009639099 569555117 /nfs/dbraw/zinc/55/51/17/569555117.db2.gz SHEDIUZEZRNYCF-UHFFFAOYSA-N 0 0 445.523 4.838 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nc(C3CC3)n(-c3ccccc3)n1)CCCC2 ZINC000009645661 569556110 /nfs/dbraw/zinc/55/61/10/569556110.db2.gz IPDBDKSIAZCKJG-UHFFFAOYSA-N 0 0 435.578 4.687 50 30 IJEARN CCc1cc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n2c3ccccc3nc2c1C#N ZINC000009671843 569558658 /nfs/dbraw/zinc/55/86/58/569558658.db2.gz FECUDXPXWBXJSH-INIZCTEOSA-N 0 0 431.546 4.655 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000009714499 569562801 /nfs/dbraw/zinc/56/28/01/569562801.db2.gz QNYYGOWRIXGDET-JOCHJYFZSA-N 0 0 426.973 4.885 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C ZINC000009827059 569569684 /nfs/dbraw/zinc/56/96/84/569569684.db2.gz JLTNQUURFAMJIZ-UHFFFAOYSA-N 0 0 441.582 4.799 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4F)o3)sc2C1 ZINC000009877278 569572647 /nfs/dbraw/zinc/57/26/47/569572647.db2.gz KHRDEDPWAJTCDC-LLVKDONJSA-N 0 0 428.514 4.664 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Nc3ccccc3F)s1)CCC2 ZINC000010316268 569580904 /nfs/dbraw/zinc/58/09/04/569580904.db2.gz AQCPQXDQLNIORM-UHFFFAOYSA-N 0 0 431.543 4.573 50 30 IJEARN N#Cc1c2c(c(N3CCN(c4ccc(Cl)cc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000000715604 132229662 /nfs/dbraw/zinc/22/96/62/132229662.db2.gz CDXTXZMLCFQGPW-UHFFFAOYSA-N 0 0 427.939 4.828 50 30 IJEARN CC(=O)[C@@H]1[C@@H](c2cc(Br)ccc2F)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000008934614 518209911 /nfs/dbraw/zinc/20/99/11/518209911.db2.gz LGADJYVVHLQCHC-NJDAHSKKSA-N 0 0 436.284 4.579 50 30 IJEARN C=C(Br)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@@H]1CCCO1 ZINC000058391288 518585245 /nfs/dbraw/zinc/58/52/45/518585245.db2.gz SMMYHQWTOGOEDR-LBPRGKRZSA-N 0 0 429.405 4.509 50 30 IJEARN C=C(C)CN(CC)C(=O)CSc1nnc(Nc2cccc(Br)c2)s1 ZINC000012644021 518593588 /nfs/dbraw/zinc/59/35/88/518593588.db2.gz PGINITKMJSBLKQ-UHFFFAOYSA-N 0 0 427.393 4.561 50 30 IJEARN C=C(C)CN(CC)C(=O)c1c(=O)cc(C)n2c1C[C@@H](c1cccnc1)Sc1ccccc1-2 ZINC000014998506 518595464 /nfs/dbraw/zinc/59/54/64/518595464.db2.gz HIGKEWGQZXFUBT-DEOSSOPVSA-N 0 0 445.588 4.969 50 30 IJEARN C=CCN(C(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012809016 518738737 /nfs/dbraw/zinc/73/87/37/518738737.db2.gz AZESQYBOEMTKGA-UHFFFAOYSA-N 0 0 432.954 4.700 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(C)c1 ZINC000055520509 518846398 /nfs/dbraw/zinc/84/63/98/518846398.db2.gz OPHBSCZBWVXKMO-TYGLDRHGSA-N 0 0 435.549 4.652 50 30 IJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2 ZINC000037603069 518926578 /nfs/dbraw/zinc/92/65/78/518926578.db2.gz FWGMAOBVTIYVHE-AHKZPQOWSA-N 0 0 448.607 4.975 50 30 IJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036308476 518988508 /nfs/dbraw/zinc/98/85/08/518988508.db2.gz XARZHEYZWPKPRX-QHCPKHFHSA-N 0 0 433.552 4.501 50 30 IJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1 ZINC000021725359 519006162 /nfs/dbraw/zinc/00/61/62/519006162.db2.gz MZJNYPISDIRLPD-HNNXBMFYSA-N 0 0 432.505 4.530 50 30 IJEARN C=CCOc1ccc(/C=C/C(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)cc1OC ZINC000012816772 519011510 /nfs/dbraw/zinc/01/15/10/519011510.db2.gz WSZDQSQWESTNFD-WYMLVPIESA-N 0 0 433.508 4.760 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000021177444 519045863 /nfs/dbraw/zinc/04/58/63/519045863.db2.gz ALIXCSZBDKFUIR-INIZCTEOSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCOc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 ZINC000013566830 519056287 /nfs/dbraw/zinc/05/62/87/519056287.db2.gz ZZFKKVVWBQBPAH-XMMPIXPASA-N 0 0 434.517 4.871 50 30 IJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009232469 519061036 /nfs/dbraw/zinc/06/10/36/519061036.db2.gz OTWODKPGAFAEAI-XMMPIXPASA-N 0 0 440.499 4.733 50 30 IJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@H](C)C1)n2Cc1c(F)cccc1F ZINC000035927867 519063544 /nfs/dbraw/zinc/06/35/44/519063544.db2.gz KHHWUNSJAQBHPC-IAGOWNOFSA-N 0 0 440.490 4.782 50 30 IJEARN C=CCc1cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc(OC)c1OC ZINC000032899778 519130223 /nfs/dbraw/zinc/13/02/23/519130223.db2.gz XLVROLBXSJFICG-UHFFFAOYSA-N 0 0 434.468 4.708 50 30 IJEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000009699426 519183532 /nfs/dbraw/zinc/18/35/32/519183532.db2.gz XIEIMUGEWKCXEV-UHFFFAOYSA-N 0 0 448.592 4.731 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000002447039 519188312 /nfs/dbraw/zinc/18/83/12/519188312.db2.gz HUNCVILEPFQURG-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(SCCOc2ccc(Cl)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013112347 519236207 /nfs/dbraw/zinc/23/62/07/519236207.db2.gz ARSWHJLMOFGGQK-IBGZPJMESA-N 0 0 429.929 4.801 50 30 IJEARN C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000628197 519242601 /nfs/dbraw/zinc/24/26/01/519242601.db2.gz JZLGGTADCLSYHL-ZDUSSCGKSA-N 0 0 426.563 4.790 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000012456404 519330539 /nfs/dbraw/zinc/33/05/39/519330539.db2.gz FRIUOADZQGBFKI-RUZDIDTESA-N 0 0 425.528 4.697 50 30 IJEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009046735 519782119 /nfs/dbraw/zinc/78/21/19/519782119.db2.gz ZXXKEMOVBCQALU-QHCPKHFHSA-N 0 0 446.478 4.786 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000021721918 519877375 /nfs/dbraw/zinc/87/73/75/519877375.db2.gz PBXKFFGDDGDQLD-RUZDIDTESA-N 0 0 435.543 4.968 50 30 IJEARN CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1 ZINC000002027586 520040048 /nfs/dbraw/zinc/04/00/48/520040048.db2.gz ZINCTFNRVPNLRC-UHFFFAOYSA-N 0 0 437.492 4.791 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000009597324 520111583 /nfs/dbraw/zinc/11/15/83/520111583.db2.gz FPVNKKNMUQXYSN-NRFANRHFSA-N 0 0 442.585 4.990 50 30 IJEARN CCOC(=O)CC(N=Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F ZINC000008694225 520433299 /nfs/dbraw/zinc/43/32/99/520433299.db2.gz ZXQMZVXDAVUZJO-MTJSOVHGSA-N 0 0 436.253 4.856 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036258276 520536727 /nfs/dbraw/zinc/53/67/27/520536727.db2.gz RHYKCYNAPDVEMD-CPNJWEJPSA-N 0 0 425.506 4.643 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(Br)cc2)C1=O ZINC000009680353 520539120 /nfs/dbraw/zinc/53/91/20/520539120.db2.gz NYAKYPTZYBJDSV-VBKFSLOCSA-N 0 0 430.323 4.993 50 30 IJEARN CCOc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)ccc1O ZINC000009237562 520782961 /nfs/dbraw/zinc/78/29/61/520782961.db2.gz ITRCMMIAFPYWND-QFIPXVFZSA-N 0 0 448.548 4.697 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547717 520811382 /nfs/dbraw/zinc/81/13/82/520811382.db2.gz LOJDRMPEBFZEHL-JOCHJYFZSA-N 0 0 449.482 4.977 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020562205 520814185 /nfs/dbraw/zinc/81/41/85/520814185.db2.gz IGTNRHRFMKVKST-IQGLISFBSA-N 0 0 434.536 4.659 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984305 520883565 /nfs/dbraw/zinc/88/35/65/520883565.db2.gz XWLNNMHOYRUDNI-UHFFFAOYSA-N 0 0 448.544 4.801 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984456 520883580 /nfs/dbraw/zinc/88/35/80/520883580.db2.gz AQPGJXWCBGBMBB-UHFFFAOYSA-N 0 0 448.475 4.746 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(OC)c1 ZINC000001079976 521277185 /nfs/dbraw/zinc/27/71/85/521277185.db2.gz VUWPUHKEZLWXHU-TZIWHRDSSA-N 0 0 433.426 4.946 50 30 IJEARN CCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000020840777 521310775 /nfs/dbraw/zinc/31/07/75/521310775.db2.gz FTXCQQTYLLAXRG-UHFFFAOYSA-N 0 0 448.636 4.826 50 30 IJEARN CCN1C=C(c2csc(N=NCc3ccc(OC)cc3)n2)[C@@H](c2ccccc2)NC1=O ZINC000012408254 521543910 /nfs/dbraw/zinc/54/39/10/521543910.db2.gz LZWPYUIOGQTNSK-HLQTZPMBSA-N 0 0 433.537 4.725 50 30 IJEARN COc1cc(C(=O)/C(=C\c2csc(C)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065505 522049575 /nfs/dbraw/zinc/04/95/75/522049575.db2.gz BXBRWXGMHVNAHE-LFIBNONCSA-N 0 0 435.505 4.777 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000001010011 522893576 /nfs/dbraw/zinc/89/35/76/522893576.db2.gz GWAINBVGBLZXSE-BFUOFWGJSA-N 0 0 444.314 4.851 50 30 IJEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(O)cc3O)n2)cc1OC ZINC000013305376 523087303 /nfs/dbraw/zinc/08/73/03/523087303.db2.gz CINDWCXKXMYAHP-CVKSISIWSA-N 0 0 442.475 4.685 50 30 IJEARN COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCCC(C)C)CC3=O)n2)cc1OC ZINC000013655834 523162842 /nfs/dbraw/zinc/16/28/42/523162842.db2.gz DMDUNXPXKLMFKF-HNNXBMFYSA-N 0 0 429.586 4.554 50 30 IJEARN COc1ccc(-c2nn(CCC#N)cc2C=C2SC(Nc3ccc(C)cc3)=NC2=O)cc1 ZINC000013071126 523246903 /nfs/dbraw/zinc/24/69/03/523246903.db2.gz XDSNWGPIJAVBTN-STZFKDTASA-N 0 0 443.532 4.863 50 30 IJEARN COc1ccc(-n2c(SCC#N)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 ZINC000001817118 523318869 /nfs/dbraw/zinc/31/88/69/523318869.db2.gz QHPGLAARGSVSBV-UHFFFAOYSA-N 0 0 429.545 4.892 50 30 biogenic IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1OC ZINC000253397502 523422523 /nfs/dbraw/zinc/42/25/23/523422523.db2.gz BLTRZJKQEUMWFA-VUQQOUJSSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c(OC)c1OC ZINC000002412992 523425076 /nfs/dbraw/zinc/42/50/76/523425076.db2.gz QTCMMTIHNFEFFY-WQRHYEAKSA-N 0 0 438.457 4.609 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)cc(C)c2)c1C ZINC000032972257 523639454 /nfs/dbraw/zinc/63/94/54/523639454.db2.gz LMJYVCDAHNSGMO-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN Cc1ccc(C)c(N2CCN(/C(=N\c3ccccc3)NC(=O)c3ccc(F)cc3)CC2)c1 ZINC000032946255 524122545 /nfs/dbraw/zinc/12/25/45/524122545.db2.gz LFEQQMXBHRNDBP-UHFFFAOYSA-N 0 0 430.527 4.682 50 30 IJEARN Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000022780731 524153773 /nfs/dbraw/zinc/15/37/73/524153773.db2.gz MWXJQCJCEKNVFE-HHHXNRCGSA-N 0 0 438.575 4.673 50 30 IJEARN Cc1ccc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)c1 ZINC000003041701 524159083 /nfs/dbraw/zinc/15/90/83/524159083.db2.gz PTZSCLXYTNKXQB-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1ccc(CNC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020575711 524426741 /nfs/dbraw/zinc/42/67/41/524426741.db2.gz DVSBTFIHNVMIKN-STZFKDTASA-N 0 0 438.574 4.529 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(C)c(F)c3)S2(=O)=O)cc1 ZINC000020575688 524486161 /nfs/dbraw/zinc/48/61/61/524486161.db2.gz DIOSYVZIEZTQOO-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN COc1ccccc1N(CCC#N)C(=O)[C@@H](C)N1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000089368961 524529364 /nfs/dbraw/zinc/52/93/64/524529364.db2.gz DZCVSLOCAWIXSS-LJQANCHMSA-N 0 0 428.536 4.601 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000032946270 524568744 /nfs/dbraw/zinc/56/87/44/524568744.db2.gz CGQQCGXUTGYSTA-UHFFFAOYSA-N 0 0 434.490 4.704 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000012566541 524721595 /nfs/dbraw/zinc/72/15/95/524721595.db2.gz MAHVBRGCVKOZAF-LLVKDONJSA-N 0 0 437.348 4.776 50 30 IJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 ZINC000001456946 524749543 /nfs/dbraw/zinc/74/95/43/524749543.db2.gz UQNNQKRYIWEKHN-AVRWGWEMSA-N 0 0 447.531 4.714 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013319864 525216916 /nfs/dbraw/zinc/21/69/16/525216916.db2.gz CMBYSDCNWGEYAA-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000013519237 525229577 /nfs/dbraw/zinc/22/95/77/525229577.db2.gz GPGZNQWPYKTSPK-HOCLYGCPSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000100705456 525386091 /nfs/dbraw/zinc/38/60/91/525386091.db2.gz YOKBYGWGNSFDNG-DEOSSOPVSA-N 0 0 447.531 4.748 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1OC ZINC000013549825 525401451 /nfs/dbraw/zinc/40/14/51/525401451.db2.gz OSLTVWPMLYHBNP-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccs3)CO4)C2=O)c1OC ZINC000008991493 525768251 /nfs/dbraw/zinc/76/82/51/525768251.db2.gz XOZKXHAGKWSRFU-NHDPSOOVSA-N 0 0 435.501 4.734 50 30 IJEARN COc1cccc(N2C(=O)C[C@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1 ZINC000008442604 526140232 /nfs/dbraw/zinc/14/02/32/526140232.db2.gz AQGDXJABEAJFEN-NRFANRHFSA-N 0 0 431.517 4.860 50 30 IJEARN C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218546774 526179074 /nfs/dbraw/zinc/17/90/74/526179074.db2.gz BUWPRQZFMVBIIM-GFCCVEGCSA-N 0 0 435.940 4.613 50 30 IJEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCC2 ZINC000018272142 526532957 /nfs/dbraw/zinc/53/29/57/526532957.db2.gz UAGGBEBMAOOQGE-ULBZPVTCSA-N 0 0 436.536 4.895 50 30 IJEARN N#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(N2CCOCC2)cc1C#N ZINC000001099275 526574698 /nfs/dbraw/zinc/57/46/98/526574698.db2.gz BTENISUSESNRJW-UHFFFAOYSA-N 0 0 433.471 4.669 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3n3c(-c4ccccc4)nnc23)c1 ZINC000035426760 526717394 /nfs/dbraw/zinc/71/73/94/526717394.db2.gz SISRSXVZDZKKIC-UHFFFAOYSA-N 0 0 436.500 4.547 50 30 IJEARN Cc1sc2nc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012785354 526896662 /nfs/dbraw/zinc/89/66/62/526896662.db2.gz UJDORIDKXXBTAD-IVZQSRNASA-N 0 0 446.642 4.725 50 30 IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(OC(F)(F)F)cc3)C12 ZINC000018200275 527032936 /nfs/dbraw/zinc/03/29/36/527032936.db2.gz OCYUKORSYZZUAQ-KZULUSFZSA-N 0 0 432.427 4.654 50 30 IJEARN O=C1N/C(=N\N=C\c2c[nH]c3ccccc23)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000013305955 527042345 /nfs/dbraw/zinc/04/23/45/527042345.db2.gz WQZWNIKSEYOWQK-SCWWFSKWSA-N 0 0 430.505 4.647 50 30 IJEARN O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000028294238 527103450 /nfs/dbraw/zinc/10/34/50/527103450.db2.gz ZUBHGCXIPICGIE-UYPRLEJESA-N 0 0 430.489 4.676 50 30 IJEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1 ZINC000064874090 527205422 /nfs/dbraw/zinc/20/54/22/527205422.db2.gz LVYPDJKIPODQFR-OAQYLSRUSA-N 0 0 436.874 4.950 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1 ZINC000000624410 555511707 /nfs/dbraw/zinc/51/17/07/555511707.db2.gz XNYQRVTZNMFKOB-SFTDATJTSA-N 0 0 439.353 4.958 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC ZINC000000707605 555545394 /nfs/dbraw/zinc/54/53/94/555545394.db2.gz PAGRLAYEIJBNRK-WNSKOXEYSA-N 0 0 437.923 4.883 50 30 IJEARN COc1cc2c(cc1OC)C(NN=C(C(=O)c1ccccc1)c1ccccc1)=NC(C)(C)C2 ZINC000000709992 555546846 /nfs/dbraw/zinc/54/68/46/555546846.db2.gz HDVJKOXLGHJKJI-RMLRFSFXSA-N 0 0 441.531 4.662 50 30 IJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000000714093 555548077 /nfs/dbraw/zinc/54/80/77/555548077.db2.gz QANQLICHDMFPKV-IBGZPJMESA-N 0 0 428.941 4.746 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000001010091 555601684 /nfs/dbraw/zinc/60/16/84/555601684.db2.gz OMFSGSKKHLAFOP-ACJLOTCBSA-N 0 0 444.314 4.851 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000001117387 555635201 /nfs/dbraw/zinc/63/52/01/555635201.db2.gz WZATXBOLVFYMNM-BEFAXECRSA-N 0 0 432.303 4.751 50 30 IJEARN CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC ZINC000001125418 555640524 /nfs/dbraw/zinc/64/05/24/555640524.db2.gz LCIVSSNODXEYJL-XMMPIXPASA-N 0 0 444.556 4.907 50 30 IJEARN COc1cc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000001131423 555644788 /nfs/dbraw/zinc/64/47/88/555644788.db2.gz ATAYTQWUDDSQBQ-KRWDZBQOSA-N 0 0 441.553 4.841 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001148667 555654909 /nfs/dbraw/zinc/65/49/09/555654909.db2.gz FYZSTPGBMWZJFN-XMMPIXPASA-N 0 0 442.515 4.992 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001167707 555665064 /nfs/dbraw/zinc/66/50/64/555665064.db2.gz WSSVDJVQYHFWBP-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000001172885 555667881 /nfs/dbraw/zinc/66/78/81/555667881.db2.gz JCKJHJOBLKJITA-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000002055381 555730594 /nfs/dbraw/zinc/73/05/94/555730594.db2.gz MQMKEWALJFTZDQ-LJQANCHMSA-N 0 0 430.342 4.782 50 30 IJEARN COc1ccc(NC(=O)[C@@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OC ZINC000002441595 555779347 /nfs/dbraw/zinc/77/93/47/555779347.db2.gz ZNOJCFNKGHOFNQ-VQXFCIMOSA-N 0 0 436.339 4.838 50 30 IJEARN CSc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000002757657 555811514 /nfs/dbraw/zinc/81/15/14/555811514.db2.gz FAXQLLHDVQJTKP-DEOSSOPVSA-N 0 0 449.572 4.999 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002844995 555837301 /nfs/dbraw/zinc/83/73/01/555837301.db2.gz KYMUSLFZNSAOOI-CLOONOSVSA-N 0 0 448.538 4.816 50 30 IJEARN COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)c1O ZINC000002890551 555859667 /nfs/dbraw/zinc/85/96/67/555859667.db2.gz YOIGNJVZEUSKQX-OAQYLSRUSA-N 0 0 434.879 4.702 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004063575 555957100 /nfs/dbraw/zinc/95/71/00/555957100.db2.gz WMGKQUGVXGSGQT-XMMPIXPASA-N 0 0 439.552 4.938 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002335828 556081039 /nfs/dbraw/zinc/08/10/39/556081039.db2.gz SRTFQIHOIKQBCY-DHRITJCHSA-N 0 0 426.505 4.671 50 30 IJEARN CCOc1cc([C@H]2C3C(=O)C[C@H](c4ccc(C(C)C)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600480 556096843 /nfs/dbraw/zinc/09/68/43/556096843.db2.gz CYXWTFDFEVFQNW-CLOONOSVSA-N 0 0 444.535 4.922 50 30 IJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008382948 556158936 /nfs/dbraw/zinc/15/89/36/556158936.db2.gz HPHDNJQDIWRKLI-MRXNPFEDSA-N 0 0 427.957 4.902 50 30 IJEARN CCCCCCCCN1C(=O)C(=CNc2ccc(C)cc2O)C(=O)N(CCCC)C1=O ZINC000008431341 556170786 /nfs/dbraw/zinc/17/07/86/556170786.db2.gz KDVZNVYTYPLTQS-ZPHPHTNESA-N 0 0 429.561 4.948 50 30 IJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008433420 556172778 /nfs/dbraw/zinc/17/27/78/556172778.db2.gz OETJSYXGMMVLTI-KNQAVFIVSA-N 0 0 439.508 4.524 50 30 IJEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cc2c(cc1Br)OCO2 ZINC000008434828 556172783 /nfs/dbraw/zinc/17/27/83/556172783.db2.gz VNJONVGWUFINSD-GIDUJCDVSA-N 0 0 437.702 4.723 50 30 IJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 ZINC000009014875 556241213 /nfs/dbraw/zinc/24/12/13/556241213.db2.gz BZXKFPVSVFNBGH-INIZCTEOSA-N 0 0 440.215 4.957 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009312724 556280480 /nfs/dbraw/zinc/28/04/80/556280480.db2.gz LXYHSQQAJRBHEA-VOIUYBSRSA-N 0 0 443.474 4.928 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000009350421 556284358 /nfs/dbraw/zinc/28/43/58/556284358.db2.gz RWQNBHZVJBCANE-NRFANRHFSA-N 0 0 434.517 4.709 50 30 IJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009356725 556285010 /nfs/dbraw/zinc/28/50/10/556285010.db2.gz QNOLTYVRAZMSAG-JOCHJYFZSA-N 0 0 441.499 4.538 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000009370794 556286181 /nfs/dbraw/zinc/28/61/81/556286181.db2.gz GZWMKLPKQFMSAF-HXUWFJFHSA-N 0 0 449.304 4.623 50 30 IJEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 ZINC000009483210 556294188 /nfs/dbraw/zinc/29/41/88/556294188.db2.gz YMSWQBHFSRXDER-MRXNPFEDSA-N 0 0 437.971 4.920 50 30 IJEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 ZINC000032858288 556434780 /nfs/dbraw/zinc/43/47/80/556434780.db2.gz WXOQGKDICXTEKF-UHFFFAOYSA-N 0 0 430.508 4.818 50 30 IJEARN C=CCOc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC ZINC000016196219 556590468 /nfs/dbraw/zinc/59/04/68/556590468.db2.gz PHJQRKRTISJUDI-VWLOTQADSA-N 0 0 440.499 4.908 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972853 556591537 /nfs/dbraw/zinc/59/15/37/556591537.db2.gz AKUOEHDGWIXIQG-UHFFFAOYSA-N 0 0 446.599 4.682 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(F)c2)c(C)n1 ZINC000032973037 556591980 /nfs/dbraw/zinc/59/19/80/556591980.db2.gz BLBHDISFEMDBPF-UHFFFAOYSA-N 0 0 427.911 4.792 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2C)c1C ZINC000032973165 556593250 /nfs/dbraw/zinc/59/32/50/556593250.db2.gz JNKIKZNVNRNONO-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCc1nc(-c2ccsc2)no1 ZINC000032912903 556593540 /nfs/dbraw/zinc/59/35/40/556593540.db2.gz MLFFUMBHUWLQAU-UHFFFAOYSA-N 0 0 431.477 4.737 50 30 IJEARN CN(C)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000016265891 556595400 /nfs/dbraw/zinc/59/54/00/556595400.db2.gz XLKXFYMQMKUAID-MCMRFMRISA-N 0 0 444.560 4.918 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OC)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984298 556604027 /nfs/dbraw/zinc/60/40/27/556604027.db2.gz YRWOEWZTUNGIFP-UHFFFAOYSA-N 0 0 435.501 4.744 50 30 IJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1C#N ZINC000032915670 556613036 /nfs/dbraw/zinc/61/30/36/556613036.db2.gz PIKGYFACJFHPFL-UHFFFAOYSA-N 0 0 444.510 4.596 50 30 IJEARN CCCCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC ZINC000016639131 556619390 /nfs/dbraw/zinc/61/93/90/556619390.db2.gz IKRFBWPYOZMNOX-WJDWOHSUSA-N 0 0 430.298 4.981 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016732539 556631919 /nfs/dbraw/zinc/63/19/19/556631919.db2.gz IYZDRDYEBFEUSW-DEOSSOPVSA-N 0 0 440.499 4.733 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1 ZINC000016734412 556632767 /nfs/dbraw/zinc/63/27/67/556632767.db2.gz MQCJBTINQFDLQY-QHCPKHFHSA-N 0 0 445.471 4.632 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C2CCCCC2)c1 ZINC000017098709 556663575 /nfs/dbraw/zinc/66/35/75/556663575.db2.gz UANYNZDCJHDIEG-IWIPYMOSSA-N 0 0 433.961 4.561 50 30 IJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)c1 ZINC000011869110 556667757 /nfs/dbraw/zinc/66/77/57/556667757.db2.gz OSXJKTZTLZSFCE-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN O=C1/C(=N/c2cccc(Cl)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000096429685 556760831 /nfs/dbraw/zinc/76/08/31/556760831.db2.gz NKTYLOOORIKWTM-AZPGRJICSA-N 0 0 444.966 4.583 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1 ZINC000003264478 556807622 /nfs/dbraw/zinc/80/76/22/556807622.db2.gz IBIOXQLJBUPRIE-UHFFFAOYSA-N 0 0 432.451 4.508 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000019731769 556876781 /nfs/dbraw/zinc/87/67/81/556876781.db2.gz IZADALXAYWOWCY-FQEVSTJZSA-N 0 0 430.342 4.903 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760673 556903947 /nfs/dbraw/zinc/90/39/47/556903947.db2.gz DJKAJCJVJPXYLX-NBGIEHNGSA-N 0 0 428.532 4.929 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000019760938 556904293 /nfs/dbraw/zinc/90/42/93/556904293.db2.gz ANRVKJNHUVIXFI-HJPURHCSSA-N 0 0 437.923 4.883 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761411 556904832 /nfs/dbraw/zinc/90/48/32/556904832.db2.gz WGYBLWANKDMAFX-SIBVEZHUSA-N 0 0 428.532 4.929 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761405 556904834 /nfs/dbraw/zinc/90/48/34/556904834.db2.gz WGYBLWANKDMAFX-BCHFMIIMSA-N 0 0 428.532 4.929 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019772519 556913173 /nfs/dbraw/zinc/91/31/73/556913173.db2.gz KETZDJSADRQYOD-FQEVSTJZSA-N 0 0 430.342 4.903 50 30 IJEARN C=CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000019832259 556927466 /nfs/dbraw/zinc/92/74/66/556927466.db2.gz ZAERPHKZRQUAKI-UHFFFAOYSA-N 0 0 428.326 4.715 50 30 IJEARN Cc1ccc(-c2csc3c2nc(SCC(=O)Nc2cccc(C#N)c2)n(C)c3=O)cc1 ZINC000023126909 557006731 /nfs/dbraw/zinc/00/67/31/557006731.db2.gz HBAORIAWQLQTTK-UHFFFAOYSA-N 0 0 446.557 4.573 50 30 IJEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943110 557017214 /nfs/dbraw/zinc/01/72/14/557017214.db2.gz VXALSFZRRXMDKM-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN COc1ccccc1/N=C(/NC(=O)c1ccccc1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000032946325 557031389 /nfs/dbraw/zinc/03/13/89/557031389.db2.gz VGDZAXHNMAROBN-UHFFFAOYSA-N 0 0 442.563 4.552 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)ccc1C ZINC000046127186 557038704 /nfs/dbraw/zinc/03/87/04/557038704.db2.gz COCWQKPTNNNESI-UHFFFAOYSA-N 0 0 449.942 4.708 50 30 IJEARN COc1ccc(O[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C#N)cc2)cc1 ZINC000048324945 557065634 /nfs/dbraw/zinc/06/56/34/557065634.db2.gz WZXWQCHQXCWHIV-UIOOFZCWSA-N 0 0 437.499 4.622 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nccnc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000033292890 557076080 /nfs/dbraw/zinc/07/60/80/557076080.db2.gz OZIVZGFTCFUNHZ-UHFFFAOYSA-N 0 0 443.576 4.538 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3c[nH]c4ccccc43)o1)CCCC2 ZINC000011347262 557103514 /nfs/dbraw/zinc/10/35/14/557103514.db2.gz NNRMNMNGFXXIIR-UHFFFAOYSA-N 0 0 435.534 4.761 50 30 IJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2OC)ccc1O ZINC000033321114 557105735 /nfs/dbraw/zinc/10/57/35/557105735.db2.gz GOQWCUPDBBHCNV-WNSKOXEYSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000009271665 557141618 /nfs/dbraw/zinc/14/16/18/557141618.db2.gz IXMQMYPHQOEQDB-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016037278 557142582 /nfs/dbraw/zinc/14/25/82/557142582.db2.gz XKHXPBRDONDDNX-NXCFDTQHSA-N 0 0 431.495 4.979 50 30 IJEARN C=CCc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc(OC)c1OC ZINC000011452731 557150388 /nfs/dbraw/zinc/15/03/88/557150388.db2.gz VBFOIULAAWYFPG-UHFFFAOYSA-N 0 0 449.532 4.693 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2/CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC ZINC000072237667 557201522 /nfs/dbraw/zinc/20/15/22/557201522.db2.gz IGOGTALATHXROB-DHDCSXOGSA-N 0 0 426.925 4.693 50 30 IJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000000796075 557204855 /nfs/dbraw/zinc/20/48/55/557204855.db2.gz XSOITCGGBBOBMT-HXUWFJFHSA-N 0 0 446.484 4.995 50 30 IJEARN CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 ZINC000025781708 557225800 /nfs/dbraw/zinc/22/58/00/557225800.db2.gz FROBCXTULYFHEJ-OAHLLOKOSA-N 0 0 443.887 4.798 50 30 in-vitro IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1OC ZINC000604405118 557248637 /nfs/dbraw/zinc/24/86/37/557248637.db2.gz XAFZCTQPDQHWQI-FPJJECCMSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287365 557267977 /nfs/dbraw/zinc/26/79/77/557267977.db2.gz KEULLOFBYQLEAI-AYWGPLOBSA-N 0 0 426.472 4.581 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000100822155 557276984 /nfs/dbraw/zinc/27/69/84/557276984.db2.gz PHKMCEMLUDZSGM-VYIQYICTSA-N 0 0 446.528 4.764 50 30 IJEARN O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 ZINC000100975178 557280517 /nfs/dbraw/zinc/28/05/17/557280517.db2.gz ADOPIQMSCCFUHR-KSHDEOPHSA-N 0 0 442.949 4.906 50 30 IJEARN C=CCn1c(SCc2ccc(OC)c(Br)c2)nnc1-c1ccccc1O ZINC000002891035 557311228 /nfs/dbraw/zinc/31/12/28/557311228.db2.gz FVTQFBGYVAOAAU-UHFFFAOYSA-N 0 0 432.343 4.900 50 30 IJEARN Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1cccc(C)c1C)N(C)C(c1ccccc1)=N2 ZINC000102141065 557313557 /nfs/dbraw/zinc/31/35/57/557313557.db2.gz LPYMOZMXJTWERK-WJOKGBTCSA-N 0 0 432.468 4.676 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102495503 557335663 /nfs/dbraw/zinc/33/56/63/557335663.db2.gz YIAZBYHMCITRBZ-ZHHPLPSFSA-N 0 0 446.478 4.631 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102506119 557339541 /nfs/dbraw/zinc/33/95/41/557339541.db2.gz LDQFAHIFZOKZJH-AYWGPLOBSA-N 0 0 428.488 4.805 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000102519986 557351318 /nfs/dbraw/zinc/35/13/18/557351318.db2.gz ZAIQTVAWLOBDIU-MOBKVPTQSA-N 0 0 432.476 4.570 50 30 IJEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccccc2C)cc1 ZINC000023429392 557355134 /nfs/dbraw/zinc/35/51/34/557355134.db2.gz KPZXTABQXMCNCD-UHFFFAOYSA-N 0 0 429.520 4.839 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000102600986 557357792 /nfs/dbraw/zinc/35/77/92/557357792.db2.gz DHUIWXSOQHLXHC-ZHHPLPSFSA-N 0 0 429.472 4.639 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102680228 557368198 /nfs/dbraw/zinc/36/81/98/557368198.db2.gz KAQMBPBZAUZKEA-QZKVPLAPSA-N 0 0 446.528 4.655 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102771253 557381787 /nfs/dbraw/zinc/38/17/87/557381787.db2.gz JBVYEZXSXVCQOM-SJKYFALESA-N 0 0 449.890 4.878 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000102771528 557381822 /nfs/dbraw/zinc/38/18/22/557381822.db2.gz JOPBGYFRAMTGQV-XTNNDJGYSA-N 0 0 445.540 4.736 50 30 IJEARN CCN(CC)c1nc2nc(C)[nH]c3c2c(c1C#N)c(C#N)c(=S)n3-c1ccc(OC)cc1 ZINC000102922765 557409788 /nfs/dbraw/zinc/40/97/88/557409788.db2.gz BGOCDASMJOANQG-UHFFFAOYSA-N 0 0 443.536 4.538 50 30 IJEARN CCCCCCCC(=O)Nc1cccc([C@@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000102993695 557416051 /nfs/dbraw/zinc/41/60/51/557416051.db2.gz STDCXVGEVWJCFO-QFIPXVFZSA-N 0 0 429.561 4.909 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2C)cc1 ZINC000044858658 557537728 /nfs/dbraw/zinc/53/77/28/557537728.db2.gz IGSAIVUQXVYACN-DEOSSOPVSA-N 0 0 442.519 4.865 50 30 IJEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000044859162 557538313 /nfs/dbraw/zinc/53/83/13/557538313.db2.gz KWKHEFMUQCRJMY-HSZRJFAPSA-N 0 0 442.519 4.802 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(CC)c2)cc1OCC ZINC000045939771 557548583 /nfs/dbraw/zinc/54/85/83/557548583.db2.gz MVRJOLMCEBHCKC-UHFFFAOYSA-N 0 0 446.551 4.840 50 30 IJEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1c[nH]nc1-c1ccccc1 ZINC000008683403 562962001 /nfs/dbraw/zinc/96/20/01/562962001.db2.gz MPPANRSNGNAZMH-LQKURTRISA-N 0 0 435.487 4.556 50 30 IJEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1cccc(Br)c1 ZINC000008845219 562965188 /nfs/dbraw/zinc/96/51/88/562965188.db2.gz ABGMITMYORNSAS-OAQYLSRUSA-N 0 0 438.325 4.893 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000001055218 568654098 /nfs/dbraw/zinc/65/40/98/568654098.db2.gz SCUOTUULRVBKKE-SVZNOHIVSA-N 0 0 441.022 4.846 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1cccc(OC)c1 ZINC000001080010 568656934 /nfs/dbraw/zinc/65/69/34/568656934.db2.gz RRQRAMVDZPPYQE-UWJYYQICSA-N 0 0 433.426 4.946 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C1=O ZINC000034734368 568737595 /nfs/dbraw/zinc/73/75/95/568737595.db2.gz QTLGGHGUHCJVEY-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000002104605 568742782 /nfs/dbraw/zinc/74/27/82/568742782.db2.gz ODMILIWOBBXECQ-WDJNEDGGSA-N 0 0 442.423 4.816 50 30 biogenic IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C1=O)cn2C ZINC000263586824 568759639 /nfs/dbraw/zinc/75/96/39/568759639.db2.gz YILJYBHEJZGGMR-CIQOZVAXSA-N 0 0 441.439 4.837 50 30 biogenic IJEARN CN(C)c1ccc(/C=N/n2c(COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 ZINC000004108723 568775657 /nfs/dbraw/zinc/77/56/57/568775657.db2.gz XFOWICBFKZTBMY-CVKSISIWSA-N 0 0 432.911 4.577 50 30 IJEARN COc1cc(C#N)c(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C#N)cc1OC ZINC000001392165 568785096 /nfs/dbraw/zinc/78/50/96/568785096.db2.gz QKHKOCFZAOFFKX-UHFFFAOYSA-N 0 0 438.896 4.719 50 30 IJEARN CN(C)N1C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001430001 568794374 /nfs/dbraw/zinc/79/43/74/568794374.db2.gz CTGRLVJWONONRI-HKUYNNGSSA-N 0 0 428.454 4.899 50 30 IJEARN C=CCOc1ccc([C@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000003640745 568803471 /nfs/dbraw/zinc/80/34/71/568803471.db2.gz ZNEQKTQJJYQWCK-JOCHJYFZSA-N 0 0 434.521 4.660 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(C(C)C)cc1 ZINC000100951315 568803782 /nfs/dbraw/zinc/80/37/82/568803782.db2.gz IIXFFXBUUKOSMD-IBGZPJMESA-N 0 0 437.565 4.732 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(OC)cc1 ZINC000009307530 568818423 /nfs/dbraw/zinc/81/84/23/568818423.db2.gz MNQILIPCJJNGHH-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000011661858 568820642 /nfs/dbraw/zinc/82/06/42/568820642.db2.gz OXUCJHNMPYKWQW-SANMLTNESA-N 0 0 438.527 4.980 50 30 IJEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 ZINC000011817427 568820806 /nfs/dbraw/zinc/82/08/06/568820806.db2.gz KHDRPQMMAVIHIW-HSZRJFAPSA-N 0 0 445.538 4.577 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)C1CCCCC1 ZINC000013729505 568824300 /nfs/dbraw/zinc/82/43/00/568824300.db2.gz IEKUDGBFZAHILA-UHFFFAOYSA-N 0 0 430.570 4.651 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC ZINC000015010734 568827673 /nfs/dbraw/zinc/82/76/73/568827673.db2.gz WSYFRRVXJGIKAP-RGEXLXHISA-N 0 0 443.977 4.805 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OCC ZINC000015016558 568828166 /nfs/dbraw/zinc/82/81/66/568828166.db2.gz LRDPPTHSXFMUMQ-PTNGSMBKSA-N 0 0 440.384 4.800 50 30 IJEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1 ZINC000001447764 568833865 /nfs/dbraw/zinc/83/38/65/568833865.db2.gz POAHPOZFYMDSPC-MRXNPFEDSA-N 0 0 440.341 4.864 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000002081725 568834423 /nfs/dbraw/zinc/83/44/23/568834423.db2.gz YAVOWLNTQYCDFK-YBEGLDIGSA-N 0 0 432.245 4.506 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1OC ZINC000002443610 568835886 /nfs/dbraw/zinc/83/58/86/568835886.db2.gz JNLOLZLOYISUMN-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN Cc1ccc2nc(-c3ccc(N4CC(=O)C(c5nc6ccccc6[nH]5)=C4N)cc3)sc2c1 ZINC000015859747 568847887 /nfs/dbraw/zinc/84/78/87/568847887.db2.gz NRVSYEXVCRQZIU-UHFFFAOYSA-N 0 0 437.528 4.865 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(Cl)c1OCC(=O)N(C)C ZINC000013055766 568892710 /nfs/dbraw/zinc/89/27/10/568892710.db2.gz KLQINHLOYPSVMQ-MDZDMXLPSA-N 0 0 427.884 4.848 50 30 IJEARN COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)c1C#N ZINC000016448608 568903149 /nfs/dbraw/zinc/90/31/49/568903149.db2.gz XAQVICWFMMKJQL-QUCCMNQESA-N 0 0 435.574 4.502 50 30 IJEARN COc1cc(Cl)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O ZINC000001857329 568916879 /nfs/dbraw/zinc/91/68/79/568916879.db2.gz WWFKWRDLDYSHNW-AUEPDCJTSA-N 0 0 436.961 4.810 50 30 IJEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1/N=C/c1cccc(Br)c1 ZINC000001884104 568917394 /nfs/dbraw/zinc/91/73/94/568917394.db2.gz QCGDBHWSFUGYSQ-SUQUQSPJSA-N 0 0 448.323 4.593 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4sc5ccccc5n34)sc2C1 ZINC000001895132 568917677 /nfs/dbraw/zinc/91/76/77/568917677.db2.gz APCJSFZCLBEXOG-NSHDSACASA-N 0 0 439.591 4.733 50 30 IJEARN C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000010217188 569153232 /nfs/dbraw/zinc/15/32/32/569153232.db2.gz BZECWFGIXZXCNK-LLVKDONJSA-N 0 0 429.596 4.855 50 30 IJEARN COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccc(OC)c(OC)c1)N2 ZINC000016739954 569160800 /nfs/dbraw/zinc/16/08/00/569160800.db2.gz DZJFATLNGOPPGJ-HSZRJFAPSA-N 0 0 436.508 4.712 50 30 IJEARN CCc1nnc(N=C2S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)s1 ZINC000252590399 569191725 /nfs/dbraw/zinc/19/17/25/569191725.db2.gz ASPRAROVLNWSIJ-BYQOEDNLSA-N 0 0 435.578 4.975 50 30 IJEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)C(=Nc2ccc(F)cc2)S1 ZINC000252589159 569191771 /nfs/dbraw/zinc/19/17/71/569191771.db2.gz AHPUQHAFKQTLEB-OAQYLSRUSA-N 0 0 433.508 4.986 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)c1C#N ZINC000252602104 569193870 /nfs/dbraw/zinc/19/38/70/569193870.db2.gz FFLCJYJLLGUANN-UHFFFAOYSA-N 0 0 438.871 4.554 50 30 IJEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000252614484 569197501 /nfs/dbraw/zinc/19/75/01/569197501.db2.gz JKEIKAMDNMZAHT-GQOJFKQTSA-N 0 0 443.598 4.809 50 30 IJEARN COCc1cc(C)nc([N-][NH+]=CC2=CC(=NNc3ccc([N+](=O)[O-])cc3)C=CC2=O)c1C#N ZINC000027497223 569215815 /nfs/dbraw/zinc/21/58/15/569215815.db2.gz BKHUWNIHDKFDPP-SMUXYBERSA-N 0 0 445.439 4.883 50 30 IJEARN O=C1C(=Cc2ccco2)Oc2c1ccc1c2[C@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000253623758 569284405 /nfs/dbraw/zinc/28/44/05/569284405.db2.gz JVFWQAKHJQNXKZ-VBNMEBLOSA-N 0 0 425.396 4.591 50 30 biogenic IJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1ccccc1 ZINC000002401764 569299647 /nfs/dbraw/zinc/29/96/47/569299647.db2.gz CMQUCFDLGPRXPF-HXUWFJFHSA-N 0 0 438.487 4.664 50 30 IJEARN Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1 ZINC000013098591 569309689 /nfs/dbraw/zinc/30/96/89/569309689.db2.gz IJSMUPBBDSROLJ-UHFFFAOYSA-N 0 0 436.471 4.515 50 30 IJEARN Cc1cc(C(F)F)nc(SCC(=O)Nc2nn(Cc3ccccc3)cc2Cl)c1C#N ZINC000019646597 569325007 /nfs/dbraw/zinc/32/50/07/569325007.db2.gz QFKUDGDYAVZSMP-UHFFFAOYSA-N 0 0 447.898 4.828 50 30 IJEARN CC(C)c1ccc(-c2c3c(N)c(C(=O)Nc4nccs4)sc3nc(N)c2C#N)cc1 ZINC000019947654 569332157 /nfs/dbraw/zinc/33/21/57/569332157.db2.gz FHGNMBQQUFOOLH-UHFFFAOYSA-N 0 0 434.550 4.832 50 30 IJEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(F)c(Cl)c1 ZINC000020131949 569335394 /nfs/dbraw/zinc/33/53/94/569335394.db2.gz ZCKDSFFHDMULAW-BKUYFWCQSA-N 0 0 442.899 4.965 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020133620 569335582 /nfs/dbraw/zinc/33/55/82/569335582.db2.gz IVOZHNPMSJUISW-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1OCc1ccccc1 ZINC000020191283 569355564 /nfs/dbraw/zinc/35/55/64/569355564.db2.gz JNRXJPOTHGUAMY-TURZUDJPSA-N 0 0 429.564 4.734 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000028052434 569406874 /nfs/dbraw/zinc/40/68/74/569406874.db2.gz JEBWQEVGETWZFD-MZNJEOGPSA-N 0 0 446.503 4.967 50 30 IJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)ccc1O ZINC000028053072 569407000 /nfs/dbraw/zinc/40/70/00/569407000.db2.gz DIWVNHWYFWBXRO-HJPURHCSSA-N 0 0 432.476 4.751 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 ZINC000002624053 569411571 /nfs/dbraw/zinc/41/15/71/569411571.db2.gz MCVBAAIJUSCOOB-UHFFFAOYSA-N 0 0 449.923 4.842 50 30 IJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nnc1C1CCCCC1 ZINC000002636678 569413154 /nfs/dbraw/zinc/41/31/54/569413154.db2.gz REUVMWGLZRIERE-UHFFFAOYSA-N 0 0 430.574 4.608 50 30 IJEARN Cc1c(C(=O)Oc2ccc(C#N)cc2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 ZINC000002919997 569425235 /nfs/dbraw/zinc/42/52/35/569425235.db2.gz UPOSVQDWPSFUPZ-UHFFFAOYSA-N 0 0 435.892 4.559 50 30 IJEARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000003010970 569435305 /nfs/dbraw/zinc/43/53/05/569435305.db2.gz WWECYCCQMOLQFC-HKUYNNGSSA-N 0 0 441.413 4.676 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000003041577 569438482 /nfs/dbraw/zinc/43/84/82/569438482.db2.gz XMNCIRYFCFKFKQ-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN C=CCn1c(NC(=O)c2ccccc2Br)c(C(=O)OCC)sc1=S ZINC000003193277 569441501 /nfs/dbraw/zinc/44/15/01/569441501.db2.gz HPZPDMDYRTWMHH-UHFFFAOYSA-N 0 0 427.345 4.657 50 30 IJEARN N#Cc1ccsc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000003257033 569443121 /nfs/dbraw/zinc/44/31/21/569443121.db2.gz JKTCADUGSJAVGR-UHFFFAOYSA-N 0 0 446.410 4.573 50 30 IJEARN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c(=O)n(-c2ccccc2)n1C ZINC000004004551 569458052 /nfs/dbraw/zinc/45/80/52/569458052.db2.gz XMLLJIHOGWMOSE-KOEQRZSOSA-N 0 0 433.512 4.524 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(Cl)c2)c1C#N ZINC000004083045 569458701 /nfs/dbraw/zinc/45/87/01/569458701.db2.gz GLQFAYDTLJWERQ-UHFFFAOYSA-N 0 0 440.750 4.555 50 30 IJEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000032526290 569461979 /nfs/dbraw/zinc/46/19/79/569461979.db2.gz PGFAKYRFEUCOQY-HXUWFJFHSA-N 0 0 436.515 4.837 50 30 IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)c1 ZINC000066437751 569462193 /nfs/dbraw/zinc/46/21/93/569462193.db2.gz JIGKGEWATNJDJR-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 biogenic IJEARN COc1ccc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000066437700 569462204 /nfs/dbraw/zinc/46/22/04/569462204.db2.gz BRNPAHABWZPCQV-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(Cc2ccco2)Cc2ccco2)c1C#N ZINC000008780226 569475566 /nfs/dbraw/zinc/47/55/66/569475566.db2.gz IVEPFFYUEKQBRU-UHFFFAOYSA-N 0 0 446.482 4.932 50 30 IJEARN CCOC(=O)[C@@]1(C)C(N=Nc2ccccc2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000008856110 569479709 /nfs/dbraw/zinc/47/97/09/569479709.db2.gz GFTJGGHFCYGVKW-JVBMPQAOSA-N 0 0 440.503 4.596 50 30 IJEARN COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)ccc1O ZINC000008876534 569481120 /nfs/dbraw/zinc/48/11/20/569481120.db2.gz FAHNBDJIIUEDEA-IBGZPJMESA-N 0 0 445.515 4.566 50 30 biogenic IJEARN N#C[C@H](c1nc2ccccc2nc1NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000008879612 569481351 /nfs/dbraw/zinc/48/13/51/569481351.db2.gz RESGMOYIUBVHQO-OAQYLSRUSA-N 0 0 438.528 4.800 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893910 569483648 /nfs/dbraw/zinc/48/36/48/569483648.db2.gz ASPJFMVRNZXCHT-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1 ZINC000008972049 569492826 /nfs/dbraw/zinc/49/28/26/569492826.db2.gz HDJCACBKSRKRSB-CFRMEGHHSA-N 0 0 445.471 4.646 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996020 569495745 /nfs/dbraw/zinc/49/57/45/569495745.db2.gz LZYQBJCMYUSPSN-FOBQRURISA-N 0 0 445.519 4.668 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000009019427 569496907 /nfs/dbraw/zinc/49/69/07/569496907.db2.gz LVDOQUSTVBLLNK-HSZRJFAPSA-N 0 0 437.536 4.563 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)c1C#N ZINC000009051883 569498739 /nfs/dbraw/zinc/49/87/39/569498739.db2.gz XBQNTXWMAAJBIJ-HSZRJFAPSA-N 0 0 434.565 4.627 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSC1=Nc3ccccc3[C@H]3CC=NN13)CCCCC2 ZINC000009120472 569503906 /nfs/dbraw/zinc/50/39/06/569503906.db2.gz KUXRAEXCYVYYPC-GOSISDBHSA-N 0 0 435.578 4.994 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009123970 569504320 /nfs/dbraw/zinc/50/43/20/569504320.db2.gz ASYVWZHNIDIDPJ-WAIKUNEKSA-N 0 0 429.472 4.690 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009186486 569510218 /nfs/dbraw/zinc/51/02/18/569510218.db2.gz BZBCOWCEHZYVGM-GMAHTHKFSA-N 0 0 435.520 4.576 50 30 IJEARN N#Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c(F)c1 ZINC000009190391 569510601 /nfs/dbraw/zinc/51/06/01/569510601.db2.gz PNGLKOUFFCGKKV-UHFFFAOYSA-N 0 0 434.427 4.771 50 30 IJEARN COc1ccc(/C=C2\Oc3c(c(C)cc4c3CN(c3ccc(OC)cc3)CO4)C2=O)cc1 ZINC000009344305 569524037 /nfs/dbraw/zinc/52/40/37/569524037.db2.gz MXFIFQOYNNKCSI-QRVIBDJDSA-N 0 0 429.472 4.985 50 30 IJEARN O=C1C[C@H](c2ccccc2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000009347785 569524340 /nfs/dbraw/zinc/52/43/40/569524340.db2.gz HHXHOBRBANHULC-BLVKFPJESA-N 0 0 446.379 4.991 50 30 IJEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2cccc3ccccc32)c(OC)c1 ZINC000009379728 569527833 /nfs/dbraw/zinc/52/78/33/569527833.db2.gz OETNOTIVCRANGB-MXHHXAMMSA-N 0 0 433.533 4.711 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccccc1Cl ZINC000009419170 569532486 /nfs/dbraw/zinc/53/24/86/569532486.db2.gz MZJZIKXIHBHQKQ-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009423993 569532980 /nfs/dbraw/zinc/53/29/80/569532980.db2.gz YARJMVLTVUCMQG-RCDICMHDSA-N 0 0 433.435 4.521 50 30 IJEARN CCCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 ZINC000009464522 569537707 /nfs/dbraw/zinc/53/77/07/569537707.db2.gz OXSAQAQERJPMHY-CQSZACIVSA-N 0 0 425.945 4.999 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccccc1F ZINC000009507191 569541986 /nfs/dbraw/zinc/54/19/86/569541986.db2.gz FWDVTFBGOHZBCK-UHFFFAOYSA-N 0 0 448.426 4.516 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1OC ZINC000009530636 569545016 /nfs/dbraw/zinc/54/50/16/569545016.db2.gz NHQPWTGVZKVFSU-NYHFZMIOSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(C)(=O)=O ZINC000009615257 569553190 /nfs/dbraw/zinc/55/31/90/569553190.db2.gz HSTHCAUXUYXYBE-UHFFFAOYSA-N 0 0 432.851 4.563 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000009635884 569554696 /nfs/dbraw/zinc/55/46/96/569554696.db2.gz VNADGGPUSZWSJD-UYRXBGFRSA-N 0 0 425.506 4.556 50 30 IJEARN C=CCc1ccccc1OCCSc1nc(-c2ccccc2Cl)nc2cc(=O)[nH]n21 ZINC000009640782 569555458 /nfs/dbraw/zinc/55/54/58/569555458.db2.gz GGZZABAUETVZOF-UHFFFAOYSA-N 0 0 438.940 4.638 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731787 569564659 /nfs/dbraw/zinc/56/46/59/569564659.db2.gz OGRBSSNCPVYTOR-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](C(C)(C)C)CC4)C2=O)cc1 ZINC000009782872 569567730 /nfs/dbraw/zinc/56/77/30/569567730.db2.gz JIRQRVYPWDZGMF-GHTZIAJQSA-N 0 0 433.577 4.837 50 30 IJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009866580 569572194 /nfs/dbraw/zinc/57/21/94/569572194.db2.gz OSYORVAPKYPXPN-UHFFFAOYSA-N 0 0 439.591 4.822 50 30 IJEARN CCN1c2ccccc2S/C1=C1\SC(=Nc2nc[nH]n2)N(C2CCCCC2)C1=O ZINC000100202036 123466472 /nfs/dbraw/zinc/46/64/72/123466472.db2.gz HWTNYVDBBAHUCP-HBUGJHHGSA-N 0 0 426.571 4.502 50 30 IJEARN COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CCC3)cc1OC ZINC000006162722 193887481 /nfs/dbraw/zinc/88/74/81/193887481.db2.gz ZPQJNIYAURFMSZ-UHFFFAOYSA-N 0 0 445.544 4.857 50 30 IJEARN N#Cc1c2cc(N3CCCCC3)nc3c2c(nc1N1CCCCC1)NC1(CCCCC1)N3 ZINC000003331324 132264057 /nfs/dbraw/zinc/26/40/57/132264057.db2.gz NXJFKXVGIOLGLI-UHFFFAOYSA-N 0 0 431.588 4.980 50 30 IJEARN COc1ccc(N2C(=O)N[C@@H](c3ccc(C#N)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1 ZINC000009218936 132309434 /nfs/dbraw/zinc/30/94/34/132309434.db2.gz FCSZHQXZMYARRN-DEOSSOPVSA-N 0 0 438.487 4.750 50 30 IJEARN C#CCN(C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1 ZINC000025143267 518253398 /nfs/dbraw/zinc/25/33/98/518253398.db2.gz VMCLHUOIBYJVMF-UHFFFAOYSA-N 0 0 437.499 4.574 50 30 IJEARN C=C(C)CN(CC)C(=O)CSc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(F)cc1 ZINC000012816412 518593852 /nfs/dbraw/zinc/59/38/52/518593852.db2.gz XTCAISIRIQKLLH-UHFFFAOYSA-N 0 0 431.558 4.616 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC ZINC000059409806 518663925 /nfs/dbraw/zinc/66/39/25/518663925.db2.gz DCXYEWBJSCNEGI-FHLUDLGCSA-N 0 0 445.600 4.815 50 30 biogenic IJEARN C=CCN(Cc1csc(COc2cccc(C)c2)n1)S(=O)(=O)c1ccc(C)cc1 ZINC000036115334 518796722 /nfs/dbraw/zinc/79/67/22/518796722.db2.gz GLHDLJVJMMAYNX-UHFFFAOYSA-N 0 0 428.579 4.716 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001449346 518827792 /nfs/dbraw/zinc/82/77/92/518827792.db2.gz PFSCEENUJCNDHW-UYRXBGFRSA-N 0 0 448.529 4.835 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OC ZINC000012751431 519034569 /nfs/dbraw/zinc/03/45/69/519034569.db2.gz PBRCEJZQXAMCOJ-NRFANRHFSA-N 0 0 432.520 4.630 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 ZINC000008845992 519047407 /nfs/dbraw/zinc/04/74/07/519047407.db2.gz LUZSHCXPRRXKKE-HSZRJFAPSA-N 0 0 442.446 4.950 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccc(F)c1 ZINC000012391882 519167773 /nfs/dbraw/zinc/16/77/73/519167773.db2.gz PFHMLDJVMBDGLI-UHFFFAOYSA-N 0 0 430.476 4.654 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](O)c1ccccc1 ZINC000013843432 519217375 /nfs/dbraw/zinc/21/73/75/519217375.db2.gz UASBIKYZZCBITA-SFHVURJKSA-N 0 0 449.363 4.583 50 30 IJEARN C=CCn1c(SCc2ccc(C(=O)N3CCCC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397773 519238797 /nfs/dbraw/zinc/23/87/97/519238797.db2.gz ZDUZUZJUWVOAEN-UHFFFAOYSA-N 0 0 449.536 4.568 50 30 IJEARN C=CCn1c(SCc2nc(-c3ccco3)no2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000024833472 519246320 /nfs/dbraw/zinc/24/63/20/519246320.db2.gz XPHAHTSMPXIINS-GFCCVEGCSA-N 0 0 440.550 4.704 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000009056297 519257862 /nfs/dbraw/zinc/25/78/62/519257862.db2.gz QELPYBVBDBHTLZ-QVKFZJNVSA-N 0 0 446.532 4.821 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000020503204 519877340 /nfs/dbraw/zinc/87/73/40/519877340.db2.gz DGZGJXNPZDARCR-SANMLTNESA-N 0 0 447.579 4.838 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000006352153 520467312 /nfs/dbraw/zinc/46/73/12/520467312.db2.gz VYUVBRYCSCVGMJ-HSZRJFAPSA-N 0 0 446.478 4.788 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC ZINC000000637014 520494718 /nfs/dbraw/zinc/49/47/18/520494718.db2.gz KZMHPYOMYZRURE-LJQANCHMSA-N 0 0 448.357 4.625 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258486 520533075 /nfs/dbraw/zinc/53/30/75/520533075.db2.gz DFEDSPYMWPPOKF-WOJGMQOQSA-N 0 0 445.924 4.901 50 30 IJEARN CCOc1cc(/C=N/[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000035655293 520644803 /nfs/dbraw/zinc/64/48/03/520644803.db2.gz SRXFSYVSKXWKTR-BRUSPLQXSA-N 0 0 442.364 4.577 50 30 IJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)ccc1O ZINC000021349697 520778937 /nfs/dbraw/zinc/77/89/37/520778937.db2.gz PZJBSGHRXXQJNY-NPMXOYFQSA-N 0 0 432.476 4.751 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002955845 520821160 /nfs/dbraw/zinc/82/11/60/520821160.db2.gz BYUUJROJTWIHID-HSZRJFAPSA-N 0 0 437.561 4.974 50 30 IJEARN CCCCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850787 520977559 /nfs/dbraw/zinc/97/75/59/520977559.db2.gz HBDNVSXGTFTVPP-HXUWFJFHSA-N 0 0 442.585 4.846 50 30 IJEARN CCCCSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850754 520978967 /nfs/dbraw/zinc/97/89/67/520978967.db2.gz MBRCPKWPBRIVGI-SFHVURJKSA-N 0 0 427.530 4.737 50 30 IJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)CC1 ZINC000020648075 521023204 /nfs/dbraw/zinc/02/32/04/521023204.db2.gz BFUNKBYEWGMLIW-FBHDLOMBSA-N 0 0 441.911 4.760 50 30 IJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OCC)c(OCC)c2)cc1 ZINC000013568584 521240956 /nfs/dbraw/zinc/24/09/56/521240956.db2.gz IKVACRCQGSUKKO-FPOVZHCZSA-N 0 0 449.547 4.887 50 30 IJEARN CCCc1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc2c1C#N ZINC000012648901 521385371 /nfs/dbraw/zinc/38/53/71/521385371.db2.gz KCSCNWQICVWNER-UHFFFAOYSA-N 0 0 445.504 4.951 50 30 IJEARN CCCc1cc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n2c3ccccc3nc2c1C#N ZINC000012648917 521386247 /nfs/dbraw/zinc/38/62/47/521386247.db2.gz KPKNRLAGMMPANS-UHFFFAOYSA-N 0 0 445.504 4.951 50 30 IJEARN CCOc1ccccc1-c1nnc(SCc2ccc(-c3ccccc3C#N)cc2)n1N ZINC000012856097 521441047 /nfs/dbraw/zinc/44/10/47/521441047.db2.gz WWVOOOLNJYZBEV-UHFFFAOYSA-N 0 0 427.533 4.889 50 30 IJEARN CCOc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O ZINC000020558915 521514172 /nfs/dbraw/zinc/51/41/72/521514172.db2.gz QQNMXWYVVQEGCO-XQNSMLJCSA-N 0 0 434.517 4.572 50 30 IJEARN CCOCCCNC(Nc1ccc(C(=O)[O-])cc1)=[NH+]CCC12CC3CC(CC(C3)C1)C2 ZINC000065304867 521677979 /nfs/dbraw/zinc/67/79/79/521677979.db2.gz DISLRZXIWNQATQ-UHFFFAOYSA-N 0 0 427.589 4.775 50 30 IJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(C)C ZINC000016246970 521961757 /nfs/dbraw/zinc/96/17/57/521961757.db2.gz XKFSLUIQUCDHJW-SXGWCWSVSA-N 0 0 430.298 4.837 50 30 IJEARN COc1cc(C=NNc2ccc(Br)cc2)c(Br)cc1OCC#N ZINC000013915280 521993882 /nfs/dbraw/zinc/99/38/82/521993882.db2.gz FCXYZRBAQFHSOX-KEBDBYFISA-N 0 0 439.107 4.569 50 30 IJEARN COc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000012381389 522311995 /nfs/dbraw/zinc/31/19/95/522311995.db2.gz GFAZZADYPNLOGF-OAHLLOKOSA-N 0 0 426.538 4.609 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000019912232 522877437 /nfs/dbraw/zinc/87/74/37/522877437.db2.gz JRYBSKHXQICRDU-JOCHJYFZSA-N 0 0 436.464 4.632 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000100575930 522881095 /nfs/dbraw/zinc/88/10/95/522881095.db2.gz XWHJADRWMYSNDZ-BVZFJXPGSA-N 0 0 447.531 4.547 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102527192 523272438 /nfs/dbraw/zinc/27/24/38/523272438.db2.gz KRTZTSBBFUMAHJ-LFVOPCPISA-N 0 0 434.319 4.760 50 30 IJEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1ccccc1C ZINC000013564379 523492007 /nfs/dbraw/zinc/49/20/07/523492007.db2.gz IBLXEBSDQBINCG-LPTAJZHPSA-N 0 0 446.370 4.620 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032973438 523635272 /nfs/dbraw/zinc/63/52/72/523635272.db2.gz FAMUXHJMWJIHQJ-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cccc(Cl)c2C)c1C ZINC000032973214 523635351 /nfs/dbraw/zinc/63/53/51/523635351.db2.gz BIXDQVIPAMKXRF-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)cc(C)c2)c1C ZINC000032973380 523635563 /nfs/dbraw/zinc/63/55/63/523635563.db2.gz MCYFEKHFBRPEAJ-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CCc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575827 523962134 /nfs/dbraw/zinc/96/21/34/523962134.db2.gz YBIZVKPPARVYOH-MOSHPQCFSA-N 0 0 442.537 4.936 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102926330 524034049 /nfs/dbraw/zinc/03/40/49/524034049.db2.gz UUXFFVGFXUDSBZ-SBXHHDGASA-N 0 0 442.515 4.583 50 30 IJEARN COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)SC3)cc1 ZINC000020813611 524127233 /nfs/dbraw/zinc/12/72/33/524127233.db2.gz XGMMVQMLLSWWRR-UHFFFAOYSA-N 0 0 441.622 4.659 50 30 IJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O ZINC000002158073 524317087 /nfs/dbraw/zinc/31/70/87/524317087.db2.gz LACAKMQUQHNQLP-KNXZYVGWSA-N 0 0 442.467 4.990 50 30 biogenic IJEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)no1 ZINC000021722647 525146034 /nfs/dbraw/zinc/14/60/34/525146034.db2.gz UHYIRXXIGCTWEU-XMMPIXPASA-N 0 0 446.507 4.831 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(O)c2)cc1 ZINC000021660463 525234764 /nfs/dbraw/zinc/23/47/64/525234764.db2.gz MFZFMBLQFXJHDU-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000013510795 525434964 /nfs/dbraw/zinc/43/49/64/525434964.db2.gz OWPKVTMAQQUQEE-VXNXHJTFSA-N 0 0 441.531 4.846 50 30 IJEARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000012679583 526007984 /nfs/dbraw/zinc/00/79/84/526007984.db2.gz BNFWVDUKXSZQTH-INIZCTEOSA-N 0 0 448.596 4.927 50 30 IJEARN O=C([O-])c1ccc(NC(NC[C@H]2CCCO2)=[NH+]CCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304895 526371784 /nfs/dbraw/zinc/37/17/84/526371784.db2.gz MDFRZRQIFRPBJT-VBSWXYJSSA-N 0 0 425.573 4.528 50 30 IJEARN N#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl ZINC000095682187 526429482 /nfs/dbraw/zinc/42/94/82/526429482.db2.gz LEALPJJULCBRTE-IMJSIDKUSA-N 0 0 433.318 4.734 50 30 IJEARN O=C(ON1C(=O)c2cccc3c(Cl)ccc(c32)C1=O)c1ccccc1Br ZINC000103707315 526432251 /nfs/dbraw/zinc/43/22/51/526432251.db2.gz MCYXHBHZFCYAIW-UHFFFAOYSA-N 0 0 430.641 4.624 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 ZINC000003237070 526450847 /nfs/dbraw/zinc/45/08/47/526450847.db2.gz DPUFELKCXXFBIE-UHFFFAOYSA-N 0 0 441.512 4.813 50 30 IJEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN(Cc1ccc(F)cc1)C1CC1 ZINC000057286422 526487570 /nfs/dbraw/zinc/48/75/70/526487570.db2.gz JYYYMWHGFRLISJ-UHFFFAOYSA-N 0 0 444.535 4.952 50 30 IJEARN N=C(CSc1ncccc1C(F)(F)F)NOC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000012369750 526814687 /nfs/dbraw/zinc/81/46/87/526814687.db2.gz MSWYRCJLYFDQIN-UHFFFAOYSA-N 0 0 438.353 4.732 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccc(F)c1 ZINC000021722716 526827744 /nfs/dbraw/zinc/82/77/44/526827744.db2.gz CFVHJMSAAQLLTI-SANMLTNESA-N 0 0 445.494 4.715 50 30 IJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(C#N)cc2)CC1 ZINC000001035973 526842691 /nfs/dbraw/zinc/84/26/91/526842691.db2.gz GODHMDQTUWRHAD-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN O=C(COC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccc(Br)cc1 ZINC000008854816 526912719 /nfs/dbraw/zinc/91/27/19/526912719.db2.gz MSTIFNHXQYWWQQ-UHFFFAOYSA-N 0 0 441.321 4.536 50 30 IJEARN O=C1N/C(=N\N=C\c2c[nH]c3ccccc23)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192178 527042442 /nfs/dbraw/zinc/04/24/42/527042442.db2.gz WQZWNIKSEYOWQK-PKOLSWDWSA-N 0 0 430.505 4.647 50 30 IJEARN O=C(CSc1nc2ccc(/N=C\c3ccc(Cl)cc3)cc2s1)N1CCOCC1 ZINC000100399365 527060047 /nfs/dbraw/zinc/06/00/47/527060047.db2.gz DEFPEUOTNNCCHS-UUYOSTAYSA-N 0 0 431.970 4.651 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000253402683 527124937 /nfs/dbraw/zinc/12/49/37/527124937.db2.gz GOUKXHVVFNOEDT-AIRTYWKNSA-N 0 0 436.419 4.850 50 30 biogenic IJEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Br)c1)CN(Cc1ccccn1)CO3 ZINC000020650679 527124980 /nfs/dbraw/zinc/12/49/80/527124980.db2.gz BBCJBBAQVGIPAG-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccc(F)cc1 ZINC000020558956 527132635 /nfs/dbraw/zinc/13/26/35/527132635.db2.gz XOJAOSJVBPACQF-FYJGNVAPSA-N 0 0 442.899 4.965 50 30 IJEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccccc1F ZINC000020558952 527132675 /nfs/dbraw/zinc/13/26/75/527132675.db2.gz CFHTWKAVFVDVAY-FYJGNVAPSA-N 0 0 442.899 4.965 50 30 IJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000018180096 527133506 /nfs/dbraw/zinc/13/35/06/527133506.db2.gz AGXIDCZJVQLGGY-IBGZPJMESA-N 0 0 436.427 4.651 50 30 IJEARN O=C(NCc1cnc(Cl)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000328590028 527265736 /nfs/dbraw/zinc/26/57/36/527265736.db2.gz WQRCSLNNBYLMKW-UHFFFAOYSA-N 0 0 448.397 4.519 50 30 IJEARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccncc1)c1cccc(N2CCCC2=O)c1 ZINC000096920243 527660520 /nfs/dbraw/zinc/66/05/20/527660520.db2.gz VPRLQFGJMNPRGG-QXMHVHEDSA-N 0 0 434.499 4.957 50 30 IJEARN O=C(Nc1cccc2ccccc21)C1=C2NCCCN2[C@H](c2ccc(Cl)cc2)CC1=O ZINC000000642869 555519030 /nfs/dbraw/zinc/51/90/30/555519030.db2.gz HQUAINVIWNJJDE-NRFANRHFSA-N 0 0 431.923 4.653 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000000709294 555546109 /nfs/dbraw/zinc/54/61/09/555546109.db2.gz JTFOFNPSXGBSDE-QHCPKHFHSA-N 0 0 431.463 4.655 50 30 IJEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 ZINC000000815931 555562518 /nfs/dbraw/zinc/56/25/18/555562518.db2.gz NJHSJGNVNVCUSP-FQEVSTJZSA-N 0 0 447.348 4.569 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000844180 555568774 /nfs/dbraw/zinc/56/87/74/555568774.db2.gz VNLWFPRWPATSPO-VWLOTQADSA-N 0 0 447.531 4.545 50 30 IJEARN O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959864 555590986 /nfs/dbraw/zinc/59/09/86/555590986.db2.gz WPHJNDCAFJNKJC-IBGZPJMESA-N 0 0 449.507 4.884 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000000996767 555598613 /nfs/dbraw/zinc/59/86/13/555598613.db2.gz COZPTWCGKLLYJK-VHAJSEAWSA-N 0 0 435.549 4.652 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000001153713 555657785 /nfs/dbraw/zinc/65/77/85/555657785.db2.gz RPUUGRZJHFKSPK-HSZRJFAPSA-N 0 0 446.478 4.786 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000001153712 555657814 /nfs/dbraw/zinc/65/78/14/555657814.db2.gz RPUUGRZJHFKSPK-QHCPKHFHSA-N 0 0 446.478 4.786 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C ZINC000001154766 555658111 /nfs/dbraw/zinc/65/81/11/555658111.db2.gz DLGWCUPTTWXSIY-HSZRJFAPSA-N 0 0 428.488 4.567 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000001201548 555678793 /nfs/dbraw/zinc/67/87/93/555678793.db2.gz RCTHLRDVYRJYCO-AVRWGWEMSA-N 0 0 447.531 4.629 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002055276 555730336 /nfs/dbraw/zinc/73/03/36/555730336.db2.gz NXTOWGKAEVAEDV-HSZRJFAPSA-N 0 0 427.541 4.795 50 30 IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(Cl)ccc3Cl)S2)cc1 ZINC000002330252 555769283 /nfs/dbraw/zinc/76/92/83/555769283.db2.gz ITWYSLSBXQTAHR-TYLRVVQJSA-N 0 0 436.364 4.945 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002543214 555786751 /nfs/dbraw/zinc/78/67/51/555786751.db2.gz ORUIQUCSBHZSCH-JQUAZWMLSA-N 0 0 449.507 4.774 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000002774757 555817194 /nfs/dbraw/zinc/81/71/94/555817194.db2.gz XFSLFKJRAZIXOM-QHCPKHFHSA-N 0 0 437.923 4.930 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C ZINC000002776409 555818098 /nfs/dbraw/zinc/81/80/98/555818098.db2.gz NJZDZCSEIGJSNX-QFIPXVFZSA-N 0 0 429.582 4.738 50 30 IJEARN C=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cc(F)ccc2Cl)C1=O ZINC000034737477 555888570 /nfs/dbraw/zinc/88/85/70/555888570.db2.gz AGXUXJSECMLBNW-UHFFFAOYSA-N 0 0 430.911 4.927 50 30 IJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)c(OC)c1 ZINC000004066579 555957792 /nfs/dbraw/zinc/95/77/92/555957792.db2.gz GTMHBRQQESUKRP-QHCPKHFHSA-N 0 0 439.552 4.817 50 30 IJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008382947 556158563 /nfs/dbraw/zinc/15/85/63/556158563.db2.gz HPHDNJQDIWRKLI-INIZCTEOSA-N 0 0 427.957 4.902 50 30 IJEARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N\c1ccccc1 ZINC000008400427 556165924 /nfs/dbraw/zinc/16/59/24/556165924.db2.gz ZOZZDQVSQYJXSK-GTFONSFASA-N 0 0 447.354 4.708 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2cccs2)C1=O ZINC000008400728 556166181 /nfs/dbraw/zinc/16/61/81/556166181.db2.gz OXSSNIDKCTVGAT-LGMDPLHJSA-N 0 0 441.574 4.907 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008817143 556218048 /nfs/dbraw/zinc/21/80/48/556218048.db2.gz FESRLAFEBQJZPO-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009065546 556244892 /nfs/dbraw/zinc/24/48/92/556244892.db2.gz IZNOGWRZHFVWPT-DEOSSOPVSA-N 0 0 442.515 4.957 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000009110257 556247350 /nfs/dbraw/zinc/24/73/50/556247350.db2.gz NSWVWAFQNMGRJB-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009272860 556271475 /nfs/dbraw/zinc/27/14/75/556271475.db2.gz CDCWAMLDWWRRHW-QFIPXVFZSA-N 0 0 433.435 4.626 50 30 IJEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)cc1 ZINC000009310198 556278844 /nfs/dbraw/zinc/27/88/44/556278844.db2.gz LATACXPLQZWKJC-SEYXRHQNSA-N 0 0 426.519 4.560 50 30 IJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1C ZINC000009356726 556285073 /nfs/dbraw/zinc/28/50/73/556285073.db2.gz QNOLTYVRAZMSAG-QFIPXVFZSA-N 0 0 441.499 4.538 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009373800 556286410 /nfs/dbraw/zinc/28/64/10/556286410.db2.gz LXYHSQQAJRBHEA-UPCLLVRISA-N 0 0 443.474 4.928 50 30 IJEARN Nc1cc(Cl)c(NN=C(Cn2nnc(-c3ccccc3)n2)c2ccccc2)c(Cl)c1 ZINC000009404632 556287720 /nfs/dbraw/zinc/28/77/20/556287720.db2.gz WLCQEYVVIHITOJ-PLRJNAJWSA-N 0 0 438.322 4.746 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)c1 ZINC000009559988 556299131 /nfs/dbraw/zinc/29/91/31/556299131.db2.gz SOUSILJDXCIZMZ-SWLSCSKDSA-N 0 0 429.875 4.501 50 30 IJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000009679110 556305841 /nfs/dbraw/zinc/30/58/41/556305841.db2.gz QVCBBPSWDMDKIL-AVRWGWEMSA-N 0 0 447.531 4.629 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccccc2Cl)C1=O ZINC000009721135 556307632 /nfs/dbraw/zinc/30/76/32/556307632.db2.gz KUUBPOCEZVGGSA-WJDWOHSUSA-N 0 0 430.869 4.792 50 30 IJEARN COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl ZINC000013843162 556318166 /nfs/dbraw/zinc/31/81/66/556318166.db2.gz VOCZDXQBTCXOGY-UHFFFAOYSA-N 0 0 435.846 4.654 50 30 IJEARN CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000014009011 556354217 /nfs/dbraw/zinc/35/42/17/556354217.db2.gz NZFWLCQSEKSREC-ZLAFZYNXSA-N 0 0 446.956 4.998 50 30 IJEARN Cc1nc(C#N)c(N=NCc2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)o1 ZINC000032697552 556455989 /nfs/dbraw/zinc/45/59/89/556455989.db2.gz SERPDJGDMBMXKQ-WGARJPEWSA-N 0 0 426.480 4.941 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000003094415 556520428 /nfs/dbraw/zinc/52/04/28/556520428.db2.gz MJTJEMJXYPCGCP-RUZDIDTESA-N 0 0 447.531 4.805 50 30 IJEARN CC[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013494691 556588615 /nfs/dbraw/zinc/58/86/15/556588615.db2.gz KQNYSSPALGJWSY-SFHVURJKSA-N 0 0 435.578 4.860 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)cc2)c1C ZINC000032972038 556589862 /nfs/dbraw/zinc/58/98/62/556589862.db2.gz KAAJOLJPFQUVJH-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972865 556591709 /nfs/dbraw/zinc/59/17/09/556591709.db2.gz XOKYEAUDXPEEMK-UHFFFAOYSA-N 0 0 446.599 4.682 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(C)cc2C)c1C ZINC000032973222 556593662 /nfs/dbraw/zinc/59/36/62/556593662.db2.gz TVLBNSSRTIRPHY-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccc(Cl)cc1C ZINC000032973871 556595009 /nfs/dbraw/zinc/59/50/09/556595009.db2.gz UABAANUDUWGNEK-UHFFFAOYSA-N 0 0 441.938 4.578 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000016266858 556595609 /nfs/dbraw/zinc/59/56/09/556595609.db2.gz YKLSTHRBRPEELH-QFIPXVFZSA-N 0 0 437.540 4.520 50 30 IJEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000016266872 556595626 /nfs/dbraw/zinc/59/56/26/556595626.db2.gz DKCMKCXRHKBCOW-FQEVSTJZSA-N 0 0 427.426 4.707 50 30 IJEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1OC ZINC000032984258 556603271 /nfs/dbraw/zinc/60/32/71/556603271.db2.gz YGRITOJAFUWSDV-UHFFFAOYSA-N 0 0 449.528 4.970 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(F)c(F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984204 556603483 /nfs/dbraw/zinc/60/34/83/556603483.db2.gz PAULWXPSJVODCS-UHFFFAOYSA-N 0 0 427.428 4.623 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984469 556603781 /nfs/dbraw/zinc/60/37/81/556603781.db2.gz FUCRKWLDLKFKOG-UHFFFAOYSA-N 0 0 435.501 4.662 50 30 IJEARN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1C ZINC000016447459 556607679 /nfs/dbraw/zinc/60/76/79/556607679.db2.gz SGDXOTJETCNXNU-UHFFFAOYSA-N 0 0 433.533 4.731 50 30 IJEARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000016731907 556631644 /nfs/dbraw/zinc/63/16/44/556631644.db2.gz NUWSWVZKLNZAAN-NSHDSACASA-N 0 0 432.336 4.780 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC=C)cc1 ZINC000016741381 556635159 /nfs/dbraw/zinc/63/51/59/556635159.db2.gz RDDXAZVKFIKJPX-QHCPKHFHSA-N 0 0 433.504 4.723 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648438 556639518 /nfs/dbraw/zinc/63/95/18/556639518.db2.gz PASKXSQBCUNCIT-MZNJEOGPSA-N 0 0 443.478 4.814 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N=C1N=C(SCc3ccccc3)NN1[C@@H]2c1ccc(O)cc1 ZINC000017098059 556662544 /nfs/dbraw/zinc/66/25/44/556662544.db2.gz HLPBBLFAKAANFP-OAQYLSRUSA-N 0 0 432.549 4.556 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000018056119 556682470 /nfs/dbraw/zinc/68/24/70/556682470.db2.gz MNUGVYAZWGLKKP-XMMPIXPASA-N 0 0 432.520 4.619 50 30 IJEARN Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1 ZINC000018090606 556683563 /nfs/dbraw/zinc/68/35/63/556683563.db2.gz BTMBOLBHLKUBQE-AFUMVMLFSA-N 0 0 435.325 4.872 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000018127930 556684420 /nfs/dbraw/zinc/68/44/20/556684420.db2.gz DCGWSMIFSALLSK-XMMPIXPASA-N 0 0 432.520 4.619 50 30 IJEARN COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1 ZINC000013722884 556717393 /nfs/dbraw/zinc/71/73/93/556717393.db2.gz WMWMONUJAAWMIO-CFRMEGHHSA-N 0 0 445.471 4.685 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000019731767 556876636 /nfs/dbraw/zinc/87/66/36/556876636.db2.gz IZADALXAYWOWCY-HXUWFJFHSA-N 0 0 430.342 4.903 50 30 IJEARN CCn1c(C)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(CC)C2=O)c1C ZINC000020030313 556968685 /nfs/dbraw/zinc/96/86/85/556968685.db2.gz FZCBKPBZVYXVQT-YFGQCYJXSA-N 0 0 438.597 4.585 50 30 IJEARN Cc1ccc(C)c(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccccc3)CC2)c1 ZINC000046021841 557021319 /nfs/dbraw/zinc/02/13/19/557021319.db2.gz IDGCJUHZTNLVQY-UHFFFAOYSA-N 0 0 442.563 4.601 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CCN(c3ccccc3)CC2)c1 ZINC000032946400 557031686 /nfs/dbraw/zinc/03/16/86/557031686.db2.gz QYYYQGRIIISLPS-UHFFFAOYSA-N 0 0 430.527 4.873 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)ccc1C ZINC000046125668 557037907 /nfs/dbraw/zinc/03/79/07/557037907.db2.gz UPUQSDMYHAARMK-UHFFFAOYSA-N 0 0 449.942 4.708 50 30 IJEARN Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 ZINC000023075098 557061836 /nfs/dbraw/zinc/06/18/36/557061836.db2.gz BBOLKSLDLPKFGS-XMMPIXPASA-N 0 0 441.487 4.692 50 30 IJEARN C=CCNC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1 ZINC000033280624 557062780 /nfs/dbraw/zinc/06/27/80/557062780.db2.gz BPTPCPBIHHSUQH-UHFFFAOYSA-N 0 0 441.984 4.559 50 30 IJEARN COc1ccc(O[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000048324947 557065682 /nfs/dbraw/zinc/06/56/82/557065682.db2.gz WZXWQCHQXCWHIV-FTJBHMTQSA-N 0 0 437.499 4.622 50 30 IJEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCc2c(F)cccc2Cl)S1 ZINC000022079042 557173557 /nfs/dbraw/zinc/17/35/57/557173557.db2.gz KZPLFBCJWDFCHP-IUXPMGMMSA-N 0 0 439.295 4.818 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(O)c2)o1 ZINC000000796070 557204909 /nfs/dbraw/zinc/20/49/09/557204909.db2.gz OCVXGVFZZCDGAM-FQEVSTJZSA-N 0 0 446.484 4.995 50 30 IJEARN CC(C)c1ccc(C=C2SC(N=C3C(=O)C=CCC3=O)N(c3ccccc3)C2=O)cc1 ZINC000101027512 557214022 /nfs/dbraw/zinc/21/40/22/557214022.db2.gz AKBBGRQRKONFHU-ZZWUMCHGSA-N 0 0 430.529 4.754 50 30 IJEARN N#Cc1cc(Br)c(OC(=O)c2ccc(Br)o2)c(Br)c1 ZINC000000808652 557217427 /nfs/dbraw/zinc/21/74/27/557217427.db2.gz XIBVZDQNZWSPDV-UHFFFAOYSA-N 0 0 449.880 4.658 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Cl)c2)cc1F ZINC000026459039 557241683 /nfs/dbraw/zinc/24/16/83/557241683.db2.gz QKXLHFHDXHWXBX-HXUWFJFHSA-N 0 0 441.842 4.859 50 30 IJEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195387 557247611 /nfs/dbraw/zinc/24/76/11/557247611.db2.gz SSPMFOZPBBVBTD-NRFANRHFSA-N 0 0 445.519 4.796 50 30 IJEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195616 557247938 /nfs/dbraw/zinc/24/79/38/557247938.db2.gz SCHNXDWGPIMMEB-NRFANRHFSA-N 0 0 445.519 4.904 50 30 IJEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(Br)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196415 557248313 /nfs/dbraw/zinc/24/83/13/557248313.db2.gz NOOFZWLFASXALL-ZBEGNZNMSA-N 0 0 442.338 4.898 50 30 IJEARN O=c1c2c([nH]n1-c1cc(Cl)ccc1Cl)NC1=C(C(=O)CCC1)[C@H]2c1ccc(O)cc1 ZINC000018196385 557248379 /nfs/dbraw/zinc/24/83/79/557248379.db2.gz GBXJHDLPYNUAAO-GOSISDBHSA-N 0 0 442.302 4.743 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547719 557265099 /nfs/dbraw/zinc/26/50/99/557265099.db2.gz LOJDRMPEBFZEHL-QFIPXVFZSA-N 0 0 449.482 4.977 50 30 IJEARN CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102845452 557309281 /nfs/dbraw/zinc/30/92/81/557309281.db2.gz KWOXYPVZLYAACT-MRXNPFEDSA-N 0 0 439.434 4.507 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1 ZINC000002860112 557312567 /nfs/dbraw/zinc/31/25/67/557312567.db2.gz LLKGANLUQOGCRI-UHFFFAOYSA-N 0 0 433.562 4.985 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(C)cc2c1=O ZINC000002813059 557313022 /nfs/dbraw/zinc/31/30/22/557313022.db2.gz UFWKWNIBXWCUEE-UHFFFAOYSA-N 0 0 440.377 4.990 50 30 IJEARN C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000014183312 557313661 /nfs/dbraw/zinc/31/36/61/557313661.db2.gz ARLVFDKUSVSKRL-GFCCVEGCSA-N 0 0 443.985 4.910 50 30 IJEARN CC1(C)C(=O)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCSCC1 ZINC000102221791 557315570 /nfs/dbraw/zinc/31/55/70/557315570.db2.gz CVICODROVQVXJF-HTAMCLIASA-N 0 0 437.653 4.844 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102368708 557318238 /nfs/dbraw/zinc/31/82/38/557318238.db2.gz YTCMKJVEEKPKAV-ZHHPLPSFSA-N 0 0 428.488 4.804 50 30 IJEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374238 557321411 /nfs/dbraw/zinc/32/14/11/557321411.db2.gz FTXDFROJDUZKRH-ZHHPLPSFSA-N 0 0 446.478 4.630 50 30 IJEARN CCOc1ccc(CCNC2=C(C(=O)CC)C(=O)C[C@H](c3ccccc3)C2)cc1OCC ZINC000100140129 557333982 /nfs/dbraw/zinc/33/39/82/557333982.db2.gz QAJYVGWVBSOFQS-OAQYLSRUSA-N 0 0 435.564 4.996 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102512738 557350353 /nfs/dbraw/zinc/35/03/53/557350353.db2.gz WSOXTTRKSXBLPB-WOOAAIBNSA-N 0 0 438.480 4.534 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102642999 557363373 /nfs/dbraw/zinc/36/33/73/557363373.db2.gz GFGDSWNXNSYHBE-YJBPAFNHSA-N 0 0 439.511 4.674 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)[C@@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1 ZINC000023513321 557364501 /nfs/dbraw/zinc/36/45/01/557364501.db2.gz REAMVCGVDGDUPZ-GOSISDBHSA-N 0 0 431.565 4.881 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102713047 557374399 /nfs/dbraw/zinc/37/43/99/557374399.db2.gz IONJKZFYHXXRPP-HOGKFDNTSA-N 0 0 432.476 4.707 50 30 IJEARN CCOC(=O)/C(C(N)=O)=C1/O[C@@H](c2ccc(Cl)cc2)C/C1=N\c1ccc(Cl)cc1 ZINC000102781882 557387662 /nfs/dbraw/zinc/38/76/62/557387662.db2.gz NCQNKFDCRGPNIK-LNIMFVOESA-N 0 0 433.291 4.530 50 30 IJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)c1 ZINC000100248443 557390609 /nfs/dbraw/zinc/39/06/09/557390609.db2.gz ZSFLOYFFJLURCM-JQBIEYAESA-N 0 0 431.945 4.637 50 30 IJEARN C=CCn1c(SCc2occc2C(=O)OC)nc2scc(-c3ccccc3)c2c1=O ZINC000024039670 557393246 /nfs/dbraw/zinc/39/32/46/557393246.db2.gz BSQUDKCXWXGIFC-UHFFFAOYSA-N 0 0 438.530 4.983 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102857428 557398885 /nfs/dbraw/zinc/39/88/85/557398885.db2.gz QBPJPOLIVOYSBP-ZHHPLPSFSA-N 0 0 446.478 4.631 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000102858901 557399413 /nfs/dbraw/zinc/39/94/13/557399413.db2.gz ONROONPVUBWOCT-ZHHPLPSFSA-N 0 0 429.472 4.639 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102859567 557399797 /nfs/dbraw/zinc/39/97/97/557399797.db2.gz DNLDFYXATMFMGW-WOOAAIBNSA-N 0 0 449.488 4.603 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102862695 557403238 /nfs/dbraw/zinc/40/32/38/557403238.db2.gz YFHXNANXYMVFAD-JBCNATCCSA-N 0 0 427.928 4.922 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nnc1-c1ccccc1OC ZINC000103321841 557433787 /nfs/dbraw/zinc/43/37/87/557433787.db2.gz MISXHGDMBRNGFM-IMBTUZDBSA-N 0 0 428.602 4.561 50 30 IJEARN C=CCN1C(=O)C(=CNc2ccc3c(c2)c2ccccc2n3CC)C(=O)N(CCCC)C1=O ZINC000214396559 557527734 /nfs/dbraw/zinc/52/77/34/557527734.db2.gz ICPRQJYIQDICLT-HEHNFIMWSA-N 0 0 444.535 4.887 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(F)cc2)cc1 ZINC000044859010 557538288 /nfs/dbraw/zinc/53/82/88/557538288.db2.gz MFUCBIOQMKTJRN-QHCPKHFHSA-N 0 0 446.482 4.695 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C)cc2)cc1 ZINC000044859185 557538458 /nfs/dbraw/zinc/53/84/58/557538458.db2.gz RHEQTNGTDXKEML-XMMPIXPASA-N 0 0 442.519 4.865 50 30 IJEARN C#CCn1c(S(=O)(=O)Cc2ccc(OC)cc2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000001388809 562921574 /nfs/dbraw/zinc/92/15/74/562921574.db2.gz VPPSMUBPAGINDQ-UHFFFAOYSA-N 0 0 442.540 4.833 50 30 aggregator IJEARN C#CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1ccc(F)cc1 ZINC000001388805 562921597 /nfs/dbraw/zinc/92/15/97/562921597.db2.gz GKQHRWNQTMNPNU-UHFFFAOYSA-N 0 0 430.504 4.963 50 30 aggregator IJEARN CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c3ccccc3nc2c1C#N ZINC000008931583 562966165 /nfs/dbraw/zinc/96/61/65/562966165.db2.gz PXBYIDYINAGACW-UHFFFAOYSA-N 0 0 436.519 4.853 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(Cc2ccco2)Cc2ccco2)c1C#N ZINC000015036775 568633443 /nfs/dbraw/zinc/63/34/43/568633443.db2.gz GINQZUJLCHLXSO-UHFFFAOYSA-N 0 0 442.519 4.852 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O ZINC000000979871 568648594 /nfs/dbraw/zinc/64/85/94/568648594.db2.gz UNUWDIQLHPIWEM-PDGQHHTCSA-N 0 0 428.307 4.698 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccn3)n2)cc1 ZINC000001010139 568651930 /nfs/dbraw/zinc/65/19/30/568651930.db2.gz IJQLKZRFTFKWIG-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN O=C(c1ccccc1)C1C(=Nc2ccc(Br)cc2)C(=O)N[C@H]1c1ccccc1 ZINC000001102280 568660409 /nfs/dbraw/zinc/66/04/09/568660409.db2.gz WLFPPPVFACLARH-FQEVSTJZSA-N 0 0 433.305 4.869 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC1=S ZINC000001181573 568736168 /nfs/dbraw/zinc/73/61/68/568736168.db2.gz NRVIEPULZFXJQS-WQRHYEAKSA-N 0 0 430.482 4.700 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3ccc(F)cc3F)c2)C1=O ZINC000034735413 568737574 /nfs/dbraw/zinc/73/75/74/568737574.db2.gz MDOBZZRTTXXKHT-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)ccc1O ZINC000006023530 568740233 /nfs/dbraw/zinc/74/02/33/568740233.db2.gz GJGOIAHFMZFLED-UHFFFAOYSA-N 0 0 445.338 4.711 50 30 IJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OC)CC(=O)O3)C1=O ZINC000263585041 568758934 /nfs/dbraw/zinc/75/89/34/568758934.db2.gz DKHCANVZRIYOQP-QLTNSANVSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccsc3)CC(=O)O4)C2=O)cc1 ZINC000263586717 568759464 /nfs/dbraw/zinc/75/94/64/568759464.db2.gz XDPCXWDGXPEYRK-KLSKMWHSSA-N 0 0 432.453 4.592 50 30 biogenic IJEARN N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000001278119 568775742 /nfs/dbraw/zinc/77/57/42/568775742.db2.gz YNAQSRQWEZQLLD-UHFFFAOYSA-N 0 0 443.406 4.738 50 30 IJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)c1 ZINC000001310351 568779479 /nfs/dbraw/zinc/77/94/79/568779479.db2.gz ZSFLOYFFJLURCM-GOTYSUTNSA-N 0 0 431.945 4.637 50 30 IJEARN CN(C)N1C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001430003 568794325 /nfs/dbraw/zinc/79/43/25/568794325.db2.gz CTGRLVJWONONRI-MJGOQNOKSA-N 0 0 428.454 4.899 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729155 568813285 /nfs/dbraw/zinc/81/32/85/568813285.db2.gz YQEDIWVGYFHATI-UHFFFAOYSA-N 0 0 444.554 4.814 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O ZINC000009311718 568818247 /nfs/dbraw/zinc/81/82/47/568818247.db2.gz ABCPOTKOWAIJJU-LDADJPATSA-N 0 0 428.307 4.698 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC(=O)c3ccc(C)cc3)c2)SC1=S ZINC000015277421 568828262 /nfs/dbraw/zinc/82/82/62/568828262.db2.gz JJGUFLUKLYYRHF-UYRXBGFRSA-N 0 0 425.531 4.610 50 30 IJEARN C=C(C)COc1ccccc1/C=C1\N=C(c2cccc(I)c2)OC1=O ZINC000000651619 568832002 /nfs/dbraw/zinc/83/20/02/568832002.db2.gz UXAKUPODNPKHEI-BOPFTXTBSA-N 0 0 445.256 4.591 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Cl)cc1)sc1c2CCCC1 ZINC000000641521 568832025 /nfs/dbraw/zinc/83/20/25/568832025.db2.gz QAEWQOUTYAMMFS-UHFFFAOYSA-N 0 0 445.997 4.907 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)C1=O ZINC000001076826 568832992 /nfs/dbraw/zinc/83/29/92/568832992.db2.gz SZMKVRVDUMFUAH-HSZRJFAPSA-N 0 0 442.353 4.676 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)SC1=S ZINC000001177917 568833275 /nfs/dbraw/zinc/83/32/75/568833275.db2.gz YYHVNVLKKUTGJK-CPNJWEJPSA-N 0 0 425.531 4.610 50 30 IJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 ZINC000002231183 568834875 /nfs/dbraw/zinc/83/48/75/568834875.db2.gz SKZAJEOVCITWFW-UHFFFAOYSA-N 0 0 434.302 4.659 50 30 IJEARN CCCn1c(CCc2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2)nc2ccccc21 ZINC000015870789 568852248 /nfs/dbraw/zinc/85/22/48/568852248.db2.gz IVXZSHALCJEUIK-UHFFFAOYSA-N 0 0 444.560 4.904 50 30 IJEARN C=C(C)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000019939715 568855549 /nfs/dbraw/zinc/85/55/49/568855549.db2.gz SUFBNTVVJPAJEJ-UHFFFAOYSA-N 0 0 442.610 4.596 50 30 IJEARN C=CCc1cc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc(OC)c1OC ZINC000024465893 568860666 /nfs/dbraw/zinc/86/06/66/568860666.db2.gz OXBKGTNRKYCNDF-UHFFFAOYSA-N 0 0 440.521 4.825 50 30 IJEARN COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)ON=C(C)SC)n1 ZINC000252426598 568919658 /nfs/dbraw/zinc/91/96/58/568919658.db2.gz FHHKRHLDMXMJKA-UHFFFAOYSA-N 0 0 439.493 4.806 50 30 IJEARN COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000064473536 568930483 /nfs/dbraw/zinc/93/04/83/568930483.db2.gz KGADBZNWZJUKCQ-UHFFFAOYSA-N 0 0 434.927 4.932 50 30 IJEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1c[nH]c2ccccc12 ZINC000170179726 569137556 /nfs/dbraw/zinc/13/75/56/569137556.db2.gz FDXCBHHUFZROHW-UHFFFAOYSA-N 0 0 434.952 4.700 50 30 IJEARN C=CCOc1ccc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc1OCC=C ZINC000002081091 569177726 /nfs/dbraw/zinc/17/77/26/569177726.db2.gz CJYUBIUKPNPMKQ-QGOAFFKASA-N 0 0 440.293 4.923 50 30 IJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 ZINC000002097210 569179311 /nfs/dbraw/zinc/17/93/11/569179311.db2.gz PBMOLSBZWRBXKQ-MSXFZWOLSA-N 0 0 446.455 4.686 50 30 biogenic IJEARN COC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000002207336 569193700 /nfs/dbraw/zinc/19/37/00/569193700.db2.gz MMZACXVISZTUBR-HPNDGRJYSA-N 0 0 443.532 4.933 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252605687 569194369 /nfs/dbraw/zinc/19/43/69/569194369.db2.gz GLWYDOGHYHVBSF-SFHVURJKSA-N 0 0 431.945 4.637 50 30 IJEARN CN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=Nc1ccc(Cl)cc1 ZINC000252607853 569195173 /nfs/dbraw/zinc/19/51/73/569195173.db2.gz HFLXHEGURSFWHQ-IUKYACNJSA-N 0 0 448.729 4.659 50 30 IJEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252625054 569203054 /nfs/dbraw/zinc/20/30/54/569203054.db2.gz QBVGDNSOWMNGKH-CUCKYGFWSA-N 0 0 439.562 4.892 50 30 IJEARN CCOc1ccc(N=C2S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000252631370 569204436 /nfs/dbraw/zinc/20/44/36/569204436.db2.gz VKDVFVVOMACYGO-KWKLDLJFSA-N 0 0 442.537 4.735 50 30 IJEARN Clc1ccccc1CC=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252633840 569206066 /nfs/dbraw/zinc/20/60/66/569206066.db2.gz WHBPKKYZXJNKAR-UJWIEJPGSA-N 0 0 425.968 4.617 50 30 IJEARN Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@H]2c2cnn(-c3ccccc3)n2)cc1C ZINC000002278667 569217950 /nfs/dbraw/zinc/21/79/50/569217950.db2.gz GCPJFEMNIXOLSF-IZZNHLLZSA-N 0 0 425.488 4.786 50 30 IJEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCc2ccccc2)=C/C(=N/O)C[C@H]1C ZINC000148065833 569262598 /nfs/dbraw/zinc/26/25/98/569262598.db2.gz JNURSSSYRMVXBX-ONRMKSITSA-N 0 0 443.883 4.642 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002329123 569274432 /nfs/dbraw/zinc/27/44/32/569274432.db2.gz PXVASMBNOOQXDT-WGRMCDGCSA-N 0 0 426.561 4.916 50 30 IJEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002349035 569282083 /nfs/dbraw/zinc/28/20/83/569282083.db2.gz NWXFUIHRLJMBFA-WKULSOCRSA-N 0 0 445.486 4.783 50 30 IJEARN CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2Oc2ccc(NC(C)=O)cc2)cc1 ZINC000000632886 569284919 /nfs/dbraw/zinc/28/49/19/569284919.db2.gz CUBQLGQMPNYUSQ-UHFFFAOYSA-N 0 0 426.432 4.931 50 30 IJEARN C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 ZINC000002365614 569288279 /nfs/dbraw/zinc/28/82/79/569288279.db2.gz WZZPVGXOCTYGBE-LTGZKZEYSA-N 0 0 439.968 4.697 50 30 IJEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002371318 569289016 /nfs/dbraw/zinc/28/90/16/569289016.db2.gz ADNIBNQWVAWRKI-MZJWZYIUSA-N 0 0 440.894 4.955 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc32)cc1 ZINC000002385263 569294412 /nfs/dbraw/zinc/29/44/12/569294412.db2.gz HJFKACRRQRVTRU-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN CN(C(=O)c1cccc(C(=O)NCC#Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1 ZINC000078992255 569321637 /nfs/dbraw/zinc/32/16/37/569321637.db2.gz JLDAQIGBBLOEJN-UHFFFAOYSA-N 0 0 436.433 4.764 50 30 IJEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000019911210 569331910 /nfs/dbraw/zinc/33/19/10/569331910.db2.gz IXXWCMGUHVKEAP-HSZRJFAPSA-N 0 0 438.543 4.869 50 30 IJEARN COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1 ZINC000020057770 569332699 /nfs/dbraw/zinc/33/26/99/569332699.db2.gz LZYHVTPWMYIEPZ-UHFFFAOYSA-N 0 0 435.574 4.653 50 30 IJEARN CCOc1ccc(-c2c3c(N)c(C(=O)c4ccc(C)cc4)sc3nc(N)c2C#N)cc1 ZINC000020065089 569332897 /nfs/dbraw/zinc/33/28/97/569332897.db2.gz DHADDCIQXRNOTF-UHFFFAOYSA-N 0 0 428.517 4.938 50 30 IJEARN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000020101885 569333928 /nfs/dbraw/zinc/33/39/28/569333928.db2.gz LHOQCAABFFVFRQ-HZYJKNPPSA-N 0 0 441.528 4.761 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)CCCC1=N2 ZINC000020327896 569360563 /nfs/dbraw/zinc/36/05/63/569360563.db2.gz ZWMVTWCVWLTNMI-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2 ZINC000096319422 569392294 /nfs/dbraw/zinc/39/22/94/569392294.db2.gz MVJICVXYTMKQTB-UHFFFAOYSA-N 0 0 435.531 4.967 50 30 IJEARN N#Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCc4cccnc4)sc3c2)cc1 ZINC000096399453 569399007 /nfs/dbraw/zinc/39/90/07/569399007.db2.gz DSQNOTRKTSZTDE-UHFFFAOYSA-N 0 0 438.559 4.656 50 30 IJEARN Cc1nn(Cc2nc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)oc2C)c(C)c1C ZINC000096397345 569399472 /nfs/dbraw/zinc/39/94/72/569399472.db2.gz WRMTXEVEQNHOKS-UHFFFAOYSA-N 0 0 425.492 4.944 50 30 IJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000096451887 569400810 /nfs/dbraw/zinc/40/08/10/569400810.db2.gz SXENBFICLZFMFM-IVYUTVGYSA-N 0 0 441.483 4.886 50 30 IJEARN C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000002504235 569406177 /nfs/dbraw/zinc/40/61/77/569406177.db2.gz DSHLJIDPNFYGMW-OAHLLOKOSA-N 0 0 425.579 4.980 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C1=O)cn2C ZINC000028182416 569408653 /nfs/dbraw/zinc/40/86/53/569408653.db2.gz CEUFLGPMAPDAPH-MSXFZWOLSA-N 0 0 432.520 4.741 50 30 IJEARN Cc1cccc(C[C@@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1 ZINC000028293828 569409551 /nfs/dbraw/zinc/40/95/51/569409551.db2.gz MWZFPVFXYQBUNG-AKFYTOGBSA-N 0 0 444.516 4.984 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(Cl)cc3)o1)CCCC2 ZINC000002881965 569423970 /nfs/dbraw/zinc/42/39/70/569423970.db2.gz MLPTXJSYTLHITF-UHFFFAOYSA-N 0 0 430.942 4.933 50 30 IJEARN O=C(OC1=C(Sc2ccccc2[N+](=O)[O-])C(=O)CCC1)c1ccc(Br)o1 ZINC000003165992 569441082 /nfs/dbraw/zinc/44/10/82/569441082.db2.gz RRDFGIROMJECNW-UHFFFAOYSA-N 0 0 438.255 4.864 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 ZINC000003272602 569443585 /nfs/dbraw/zinc/44/35/85/569443585.db2.gz ATYZJVRGQQEMLQ-UHFFFAOYSA-N 0 0 441.321 4.619 50 30 IJEARN N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1-c1ccco1)CCCC2 ZINC000003278307 569443740 /nfs/dbraw/zinc/44/37/40/569443740.db2.gz WZTYFROKGCOTAN-UHFFFAOYSA-N 0 0 433.489 4.552 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 ZINC000003295567 569444656 /nfs/dbraw/zinc/44/46/56/569444656.db2.gz GKZKGCSPVCDHQD-UHFFFAOYSA-N 0 0 443.532 4.625 50 30 IJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(C)cc2)s1 ZINC000003305833 569445244 /nfs/dbraw/zinc/44/52/44/569445244.db2.gz BIZORTGAMXGCAT-UHFFFAOYSA-N 0 0 431.568 4.575 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)sc2c1CCCC2 ZINC000003319231 569445886 /nfs/dbraw/zinc/44/58/86/569445886.db2.gz QITQUEFCRZJASM-UHFFFAOYSA-N 0 0 426.513 4.631 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000003347662 569447196 /nfs/dbraw/zinc/44/71/96/569447196.db2.gz ORMFZGINXXFMOG-UHFFFAOYSA-N 0 0 431.546 4.657 50 30 IJEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1F ZINC000003429722 569450690 /nfs/dbraw/zinc/45/06/90/569450690.db2.gz NMITVPPTRYBLLM-UHFFFAOYSA-N 0 0 443.935 4.996 50 30 IJEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000003635944 569455507 /nfs/dbraw/zinc/45/55/07/569455507.db2.gz FUILNNMJKFHATP-UHFFFAOYSA-N 0 0 431.565 4.884 50 30 IJEARN COc1ccc(CN=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Br ZINC000031833832 569458149 /nfs/dbraw/zinc/45/81/49/569458149.db2.gz MFPMWUPNLMJNRY-OCKHKDLRSA-N 0 0 433.287 4.935 50 30 IJEARN Cc1ccccc1NC(=O)c1ccc(N=NC(C)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000008721890 569471773 /nfs/dbraw/zinc/47/17/73/569471773.db2.gz YGFCPDSWCNKQQS-BUVRLJJBSA-N 0 0 433.424 4.900 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008740759 569472847 /nfs/dbraw/zinc/47/28/47/569472847.db2.gz XARDQSGJHSTVMP-QFIPXVFZSA-N 0 0 448.475 4.562 50 30 IJEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 ZINC000008856225 569479707 /nfs/dbraw/zinc/47/97/07/569479707.db2.gz RROFBHZVXOWLOE-UHFFFAOYSA-N 0 0 428.941 4.767 50 30 IJEARN Fc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000008861151 569480008 /nfs/dbraw/zinc/48/00/08/569480008.db2.gz SLBQNYJBJMDZNF-YZSQISJMSA-N 0 0 449.534 4.697 50 30 IJEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1O ZINC000008872070 569480876 /nfs/dbraw/zinc/48/08/76/569480876.db2.gz FPYJNWAIKCKVPR-BUVRLJJBSA-N 0 0 427.468 4.519 50 30 IJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cc(OC)ccc2OC)C3=O)cc1 ZINC000008917725 569486119 /nfs/dbraw/zinc/48/61/19/569486119.db2.gz ZSNQCUYHYDJPHU-MXAYSNPKSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000008926446 569487309 /nfs/dbraw/zinc/48/73/09/569487309.db2.gz WQPKITSKVGYYQI-CYXNTTPDSA-N 0 0 430.511 4.983 50 30 IJEARN C[C@H](SCc1ccccc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000040140468 569491608 /nfs/dbraw/zinc/49/16/08/569491608.db2.gz JOGJJNAZLPXOAN-AWEZNQCLSA-N 0 0 426.592 4.962 50 30 IJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009053805 569498895 /nfs/dbraw/zinc/49/88/95/569498895.db2.gz VKVYAUXSAKSJFL-OCKHKDLRSA-N 0 0 429.856 4.663 50 30 IJEARN COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2CC(C)C)cc1 ZINC000009112668 569502426 /nfs/dbraw/zinc/50/24/26/569502426.db2.gz CGUQTAAKRUJGEC-INIZCTEOSA-N 0 0 435.553 4.601 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC)c(OC)c1 ZINC000009262933 569517114 /nfs/dbraw/zinc/51/71/14/569517114.db2.gz RXFCWKTYPXZVDL-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(C)=O)c1 ZINC000009283032 569518779 /nfs/dbraw/zinc/51/87/79/569518779.db2.gz FKEMPHJPBQOACK-UHFFFAOYSA-N 0 0 434.517 4.523 50 30 IJEARN CCc1cc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n2c3ccccc3nc2c1C#N ZINC000009284645 569519118 /nfs/dbraw/zinc/51/91/18/569519118.db2.gz VEEOUNUHZAHYBJ-UHFFFAOYSA-N 0 0 446.488 4.989 50 30 IJEARN C#CCOc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000009295783 569520415 /nfs/dbraw/zinc/52/04/15/569520415.db2.gz RHUSWSJFPBWFTC-PGMHBOJBSA-N 0 0 449.528 4.641 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 ZINC000009318102 569522402 /nfs/dbraw/zinc/52/24/02/569522402.db2.gz WANLDBIDELPIBK-UHFFFAOYSA-N 0 0 430.529 4.812 50 30 IJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 ZINC000009347637 569524280 /nfs/dbraw/zinc/52/42/80/569524280.db2.gz WOJXIHJLNQREIU-UHFFFAOYSA-N 0 0 445.544 4.977 50 30 IJEARN O=C1C[C@H](c2ccccc2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009347786 569524359 /nfs/dbraw/zinc/52/43/59/569524359.db2.gz HHXHOBRBANHULC-CWTRNNRKSA-N 0 0 446.379 4.991 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C1=O)cn2C ZINC000009422213 569532851 /nfs/dbraw/zinc/53/28/51/569532851.db2.gz AJUUOGVSOGVJGS-SSDVNMTOSA-N 0 0 449.503 4.832 50 30 IJEARN Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c2ccccc21 ZINC000009423126 569532950 /nfs/dbraw/zinc/53/29/50/569532950.db2.gz BBSYEDDCGJFDFH-YDZHTSKRSA-N 0 0 431.469 4.562 50 30 IJEARN CC1(C)CC(=O)C(C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)=C(N)C1 ZINC000009433791 569534655 /nfs/dbraw/zinc/53/46/55/569534655.db2.gz SMHGJHMYCSKBGP-UHFFFAOYSA-N 0 0 442.787 4.535 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435226 569534740 /nfs/dbraw/zinc/53/47/40/569534740.db2.gz VBMLOOALQPNQHY-NRFANRHFSA-N 0 0 432.432 4.529 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)c(OC)c1OC ZINC000009495987 569541148 /nfs/dbraw/zinc/54/11/48/569541148.db2.gz OZOMMRWFUZHXDU-NRFANRHFSA-N 0 0 433.508 4.720 50 30 IJEARN CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccc(Cl)cc1 ZINC000009507344 569541999 /nfs/dbraw/zinc/54/19/99/569541999.db2.gz KCAYVXMFWPZXJU-UHFFFAOYSA-N 0 0 432.336 4.874 50 30 IJEARN COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)s2)cc1 ZINC000009507568 569542102 /nfs/dbraw/zinc/54/21/02/569542102.db2.gz VODDMQUIAWNOFQ-UHFFFAOYSA-N 0 0 431.930 4.546 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000009507972 569542170 /nfs/dbraw/zinc/54/21/70/569542170.db2.gz APULEZSMLRJMFE-UHFFFAOYSA-N 0 0 446.241 4.657 50 30 IJEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(-c2ccccc2)c1 ZINC000009777892 569567142 /nfs/dbraw/zinc/56/71/42/569567142.db2.gz XNMFRMSHTUOKDR-KRWDZBQOSA-N 0 0 433.581 4.533 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861160 569571909 /nfs/dbraw/zinc/57/19/09/569571909.db2.gz VFOOEMDTYCBPTA-VWLOTQADSA-N 0 0 444.579 4.843 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861157 569571956 /nfs/dbraw/zinc/57/19/56/569571956.db2.gz MYSZJPWMZSMNQU-RUZDIDTESA-N 0 0 444.579 4.843 50 30 IJEARN C=CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C ZINC000009962419 569575691 /nfs/dbraw/zinc/57/56/91/569575691.db2.gz REHYURRMYUDEBK-UHFFFAOYSA-N 0 0 447.585 4.817 50 30 IJEARN Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C ZINC000010275383 569580354 /nfs/dbraw/zinc/58/03/54/569580354.db2.gz JUOBKMDGDGAULK-BVZFJXPGSA-N 0 0 448.592 4.538 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C(C)C)cc1)C(=O)C(C)C ZINC000036048120 569582773 /nfs/dbraw/zinc/58/27/73/569582773.db2.gz GJEZTAHIOLTQJH-UHFFFAOYSA-N 0 0 444.579 5.272 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O ZINC000012342674 518265000 /nfs/dbraw/zinc/26/50/00/518265000.db2.gz UNUWDIQLHPIWEM-LDADJPATSA-N 0 0 428.307 4.698 50 30 IJEARN C#CCOc1c(Cl)cc(CN[C@H](c2noc(CCC)n2)c2ccccc2)cc1OC ZINC000072277145 518318033 /nfs/dbraw/zinc/31/80/33/518318033.db2.gz BIAGAKJHZMEAPN-NRFANRHFSA-N 0 0 425.916 4.575 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000013108676 518451524 /nfs/dbraw/zinc/45/15/24/518451524.db2.gz KRZXKEUVDYZALT-XYGWBWBKSA-N 0 0 441.940 4.603 50 30 IJEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000035895304 518592859 /nfs/dbraw/zinc/59/28/59/518592859.db2.gz MSPDTUAHYIXVPH-FDFHNCONSA-N 0 0 426.476 4.737 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1C ZINC000008877700 518615722 /nfs/dbraw/zinc/61/57/22/518615722.db2.gz HCEFKKVFBKTTIA-UHFFFAOYSA-N 0 0 444.531 4.747 50 30 biogenic IJEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(CC)C3 ZINC000012878808 518625989 /nfs/dbraw/zinc/62/59/89/518625989.db2.gz BEODKTJMSUKQNT-UHFFFAOYSA-N 0 0 427.595 4.502 50 30 IJEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(=O)OC)c(=O)c1ccccc14 ZINC000008764635 518637513 /nfs/dbraw/zinc/63/75/13/518637513.db2.gz FHVZFWSXEQUBRJ-HNNXBMFYSA-N 0 0 426.472 4.651 50 30 biogenic IJEARN C=CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)c1nc2c(s1)CCCC2 ZINC000013150049 518734392 /nfs/dbraw/zinc/73/43/92/518734392.db2.gz UWEKQLGDXPQWQG-UHFFFAOYSA-N 0 0 445.639 4.673 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@@H]2CCCc3ccccc32)cc1OC ZINC000040058995 519033414 /nfs/dbraw/zinc/03/34/14/519033414.db2.gz YMGPKRMIZJGYCA-LADGPHEKSA-N 0 0 435.564 4.888 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC ZINC000021725541 519045082 /nfs/dbraw/zinc/04/50/82/519045082.db2.gz IHAOUGJHMKXVGJ-HNNXBMFYSA-N 0 0 432.505 4.530 50 30 IJEARN C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 ZINC000008993527 519049447 /nfs/dbraw/zinc/04/94/47/519049447.db2.gz ACNMSULGUPGPJB-SANMLTNESA-N 0 0 441.531 4.859 50 30 IJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@H](C)O[C@@H](C)C1)n2Cc1c(F)cccc1F ZINC000035927866 519064607 /nfs/dbraw/zinc/06/46/07/519064607.db2.gz KHHWUNSJAQBHPC-IRXDYDNUSA-N 0 0 440.490 4.782 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(F)c(F)c1)sc1c2CCCC1 ZINC000009424424 519156085 /nfs/dbraw/zinc/15/60/85/519156085.db2.gz QBJVQCUVLGFOHO-UHFFFAOYSA-N 0 0 447.532 4.532 50 30 IJEARN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21 ZINC000001140876 519191856 /nfs/dbraw/zinc/19/18/56/519191856.db2.gz JEQGUZLZFHGKOA-UHFFFAOYSA-N 0 0 440.572 4.890 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1 ZINC000013137468 519210382 /nfs/dbraw/zinc/21/03/82/519210382.db2.gz LVHAEMDFSMSNPG-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001096615 519225268 /nfs/dbraw/zinc/22/52/68/519225268.db2.gz CCSDTUPDIILIBZ-CYBMUJFWSA-N 0 0 443.569 4.639 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000015441349 519232358 /nfs/dbraw/zinc/23/23/58/519232358.db2.gz QYZNLSHTXDWECZ-UHFFFAOYSA-N 0 0 429.929 4.777 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O ZINC000012786612 519249728 /nfs/dbraw/zinc/24/97/28/519249728.db2.gz SNGXGZGNSCVOBX-CJNGLKHVSA-N 0 0 439.606 4.719 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000012718579 519329119 /nfs/dbraw/zinc/32/91/19/519329119.db2.gz MQLSPKSPKDFRGB-QHCPKHFHSA-N 0 0 431.576 4.842 50 30 IJEARN CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(F)c(N2CCCNC2=O)c1 ZINC000328592992 519809002 /nfs/dbraw/zinc/80/90/02/519809002.db2.gz XMOLSYMDKIJVPR-IBGZPJMESA-N 0 0 430.455 4.706 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102401948 519840090 /nfs/dbraw/zinc/84/00/90/519840090.db2.gz IVRSOXGCZOXFSY-MRJHHRETSA-N 0 0 435.549 4.580 50 30 IJEARN CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722600 519868538 /nfs/dbraw/zinc/86/85/38/519868538.db2.gz TZHQBSXTFPRWKK-XMMPIXPASA-N 0 0 437.565 4.561 50 30 IJEARN CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccccc1 ZINC000101645969 519911087 /nfs/dbraw/zinc/91/10/87/519911087.db2.gz RNMFSXGIINYFAT-WFXBMRRRSA-N 0 0 433.533 4.823 50 30 IJEARN CCCCCCCC1CCC(C(=O)N[C@@H](CCSC)C(=O)NCCCOC)CC1 ZINC000097995687 519971389 /nfs/dbraw/zinc/97/13/89/519971389.db2.gz AMGWTBFTKSRJID-CBNMVNINSA-N 0 0 428.683 4.544 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258514 520534272 /nfs/dbraw/zinc/53/42/72/520534272.db2.gz RBUWGLMZZPMAAR-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036258251 520537300 /nfs/dbraw/zinc/53/73/00/520537300.db2.gz RLWYLCBUCCNKKG-CPNJWEJPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036258309 520538862 /nfs/dbraw/zinc/53/88/62/520538862.db2.gz GZIKUIHUBBAJNJ-LICLKQGHSA-N 0 0 429.881 4.612 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036258327 520539231 /nfs/dbraw/zinc/53/92/31/520539231.db2.gz ZIJFFSIBSZQRPZ-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000058264021 520546740 /nfs/dbraw/zinc/54/67/40/520546740.db2.gz GJQUNXDSRNLPMS-BUOZRGFLSA-N 0 0 436.420 4.512 50 30 IJEARN CCOc1c(Br)cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1OC ZINC000012918062 520589452 /nfs/dbraw/zinc/58/94/52/520589452.db2.gz VENMOVFVHYHWDQ-MDZDMXLPSA-N 0 0 444.325 4.879 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc(OC)c3ccccc23)ccc1O[C@H](C)C(=O)N(C)C ZINC000012972197 520617982 /nfs/dbraw/zinc/61/79/82/520617982.db2.gz UHBFMHLHGIIKDX-GPZRYRNASA-N 0 0 447.531 4.999 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc(OC)c3ccccc23)ccc1O[C@@H](C)C(=O)N(C)C ZINC000012972196 520618006 /nfs/dbraw/zinc/61/80/06/520618006.db2.gz UHBFMHLHGIIKDX-BJRSVTDJSA-N 0 0 447.531 4.999 50 30 IJEARN CCCCOC(=O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000009144998 520724588 /nfs/dbraw/zinc/72/45/88/520724588.db2.gz LTBNMMXMSLPCNJ-UHFFFAOYSA-N 0 0 432.520 4.832 50 30 IJEARN CCOc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(C(C)C)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600464 520776860 /nfs/dbraw/zinc/77/68/60/520776860.db2.gz CYXWTFDFEVFQNW-UQBPGWFLSA-N 0 0 444.535 4.922 50 30 IJEARN CCOc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 ZINC000013655475 520850674 /nfs/dbraw/zinc/85/06/74/520850674.db2.gz OHZCUCTYOARIOS-OYKKKHCWSA-N 0 0 430.456 4.824 50 30 IJEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000013661745 520860597 /nfs/dbraw/zinc/86/05/97/520860597.db2.gz WQQNRQMMYAWPLF-GOTYSUTNSA-N 0 0 431.945 4.637 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000012486255 520881019 /nfs/dbraw/zinc/88/10/19/520881019.db2.gz COHLQKJOHVEKRQ-QHCPKHFHSA-N 0 0 428.488 4.880 50 30 IJEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O)c1ccccc1 ZINC000009192105 521086026 /nfs/dbraw/zinc/08/60/26/521086026.db2.gz HCBSFPZFLZVEDZ-GJFKPFFXSA-N 0 0 430.456 4.995 50 30 IJEARN CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000004182737 521124122 /nfs/dbraw/zinc/12/41/22/521124122.db2.gz SRUCGZGLBWELGI-SDHOMARFSA-N 0 0 425.500 4.623 50 30 IJEARN CCOc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575657 521513972 /nfs/dbraw/zinc/51/39/72/521513972.db2.gz SEQRHRITMVDLQC-ZHZULCJRSA-N 0 0 440.546 4.633 50 30 IJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020610852 521648105 /nfs/dbraw/zinc/64/81/05/521648105.db2.gz YCQDUPCCROHNRP-NDENLUEZSA-N 0 0 441.524 4.656 50 30 biogenic IJEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000005920823 521705168 /nfs/dbraw/zinc/70/51/68/521705168.db2.gz IVKWJQRYZNEULL-HSZRJFAPSA-N 0 0 437.536 4.707 50 30 IJEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000066091537 521705385 /nfs/dbraw/zinc/70/53/85/521705385.db2.gz LEWMHVKDXVROGX-NRFANRHFSA-N 0 0 443.927 4.744 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 ZINC000002231717 521937426 /nfs/dbraw/zinc/93/74/26/521937426.db2.gz AVLYEWWTDWGEMN-MTJSOVHGSA-N 0 0 434.831 4.962 50 30 IJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1 ZINC000011865107 522046512 /nfs/dbraw/zinc/04/65/12/522046512.db2.gz LKDVIXBLMGSAPX-MXAYSNPKSA-N 0 0 440.451 4.987 50 30 biogenic IJEARN COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(Cl)cc3F)c2)c1 ZINC000012539738 522190567 /nfs/dbraw/zinc/19/05/67/522190567.db2.gz LEXMUXJEEONSSQ-UHFFFAOYSA-N 0 0 436.870 4.716 50 30 IJEARN CN(C)c1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000095532338 522224228 /nfs/dbraw/zinc/22/42/28/522224228.db2.gz XLKXFYMQMKUAID-SIHNDCSESA-N 0 0 444.560 4.918 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000000707936 522883109 /nfs/dbraw/zinc/88/31/09/522883109.db2.gz VZDBMFDIVHQSSH-MWTRTKDXSA-N 0 0 437.923 4.883 50 30 IJEARN COc1cc([C@H]2c3cc4c(cc3OC3=C2C(=O)CC(C)(C)C3)OCO4)cc(OC)c1OC ZINC000001589557 522971267 /nfs/dbraw/zinc/97/12/67/522971267.db2.gz DLZDQXUKKVGHMT-QFIPXVFZSA-N 0 0 438.476 4.609 50 30 IJEARN COc1ccc(-c2nn(CCC#N)cc2C=C2SC(Nc3ccccc3)=NC2=O)cc1 ZINC000013041971 523247321 /nfs/dbraw/zinc/24/73/21/523247321.db2.gz HSZIZFPEOYLHNO-ZHZULCJRSA-N 0 0 429.505 4.555 50 30 IJEARN COc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000096936320 523467404 /nfs/dbraw/zinc/46/74/04/523467404.db2.gz ACXWKVCECXLKFW-FQUZHOSTSA-N 0 0 426.538 4.972 50 30 IJEARN COc1ccc(Br)cc1CN=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000014257482 523491505 /nfs/dbraw/zinc/49/15/05/523491505.db2.gz VOUJHRJVVQJBRI-DJKKODMXSA-N 0 0 433.287 4.935 50 30 IJEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000100577079 524098331 /nfs/dbraw/zinc/09/83/31/524098331.db2.gz IXLRRQNNBCKPEE-HSZRJFAPSA-N 0 0 433.504 4.555 50 30 biogenic IJEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)c(C)c1 ZINC000003042818 524304567 /nfs/dbraw/zinc/30/45/67/524304567.db2.gz RVTZUKYKCSEOGY-NFFVHWSESA-N 0 0 446.551 4.988 50 30 IJEARN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 ZINC000012877942 524433558 /nfs/dbraw/zinc/43/35/58/524433558.db2.gz NDRIQYLWXNZZNH-XMMPIXPASA-N 0 0 441.487 4.692 50 30 IJEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2cc(C)ccc2C)C1=O ZINC000003041758 524632433 /nfs/dbraw/zinc/63/24/33/524632433.db2.gz OFOBHHSFLUJVGH-VYIQYICTSA-N 0 0 444.560 4.550 50 30 IJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000064874208 524804290 /nfs/dbraw/zinc/80/42/90/524804290.db2.gz JUBKRBSMLOSSQY-QFIPXVFZSA-N 0 0 448.910 4.819 50 30 IJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(F)cc3)nn21 ZINC000009597404 524805978 /nfs/dbraw/zinc/80/59/78/524805978.db2.gz QQSRXADGIYAPKS-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(Cl)cc3Cl)nc2C#N)CC1 ZINC000012418503 525050150 /nfs/dbraw/zinc/05/01/50/525050150.db2.gz SHCCXRPFXNRSHE-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN Cc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000012523978 525264749 /nfs/dbraw/zinc/26/47/49/525264749.db2.gz DKSZMSAZIUFATD-UHFFFAOYSA-N 0 0 443.981 4.771 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c(OC)c1 ZINC000006924591 525394688 /nfs/dbraw/zinc/39/46/88/525394688.db2.gz NIFLZFJAWWQFIY-QFIPXVFZSA-N 0 0 448.548 4.610 50 30 IJEARN Cc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020849765 525433940 /nfs/dbraw/zinc/43/39/40/525433940.db2.gz OYLVXRFIIQEVRB-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c(OC)c1 ZINC000033321204 525439121 /nfs/dbraw/zinc/43/91/21/525439121.db2.gz GWHHDIOBXROPDD-FATZIPQQSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1c(C(=O)/C=C/c2cc3c(c(Cl)c2)OCO3)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000012594154 525552754 /nfs/dbraw/zinc/55/27/54/525552754.db2.gz RBYIYGTWYGWBCU-DUXPYHPUSA-N 0 0 435.789 4.873 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C1=O)cn2C ZINC000263586825 525600585 /nfs/dbraw/zinc/60/05/85/525600585.db2.gz YILJYBHEJZGGMR-NLIBPXKJSA-N 0 0 441.439 4.837 50 30 biogenic IJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c1OC ZINC000002153873 525768719 /nfs/dbraw/zinc/76/87/19/525768719.db2.gz VUHFZKVVRADMMO-TZOKSIDISA-N 0 0 428.440 4.939 50 30 biogenic IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000078547197 525782285 /nfs/dbraw/zinc/78/22/85/525782285.db2.gz GGKIZWCLEMSQFU-NRFANRHFSA-N 0 0 443.927 4.742 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102369347 526355165 /nfs/dbraw/zinc/35/51/65/526355165.db2.gz FTQKMJHFXMDVJQ-YDJIHCHBSA-N 0 0 449.532 4.568 50 30 IJEARN N#CCCCOc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000059770950 526445534 /nfs/dbraw/zinc/44/55/34/526445534.db2.gz FDNGXVFIEQISGP-KROKWJMESA-N 0 0 435.568 4.515 50 30 IJEARN N#CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(Cl)c1 ZINC000012681982 526450999 /nfs/dbraw/zinc/45/09/99/526450999.db2.gz KTVFGQFVQDIUES-UHFFFAOYSA-N 0 0 437.956 4.837 50 30 IJEARN N#CCc1ccc(NC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000023334659 526483188 /nfs/dbraw/zinc/48/31/88/526483188.db2.gz MRGIDYHJUVADTG-UHFFFAOYSA-N 0 0 446.501 4.970 50 30 IJEARN Cc1noc(C)c1COc1ccccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012824763 526523934 /nfs/dbraw/zinc/52/39/34/526523934.db2.gz YROFICNKBYNWRH-UHFFFAOYSA-N 0 0 428.410 4.671 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000102886311 526956619 /nfs/dbraw/zinc/95/66/19/526956619.db2.gz XRKZTMHVSPJICB-OECAKDGASA-N 0 0 426.428 4.777 50 30 IJEARN NC(=O)[C@@]1(c2nc(-c3ccc(Br)cc3)cs2)O[C@H]1c1ccc(Cl)cc1 ZINC000012250615 526992315 /nfs/dbraw/zinc/99/23/15/526992315.db2.gz ATEAZSJEOWAJBB-YJBOKZPZSA-N 0 0 435.730 4.678 50 30 IJEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccccc1Cl ZINC000020558927 527133032 /nfs/dbraw/zinc/13/30/32/527133032.db2.gz QRELPWMUPPUUSI-PXLXIMEGSA-N 0 0 438.936 4.504 50 30 IJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1cccc(F)c1 ZINC000020575780 527139558 /nfs/dbraw/zinc/13/95/58/527139558.db2.gz SPQVMGCIWYRLNO-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Br ZINC000095697016 527675075 /nfs/dbraw/zinc/67/50/75/527675075.db2.gz JPQGQPTZDXLRAY-UHFFFAOYSA-N 0 0 446.941 4.872 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000000676370 555534623 /nfs/dbraw/zinc/53/46/23/555534623.db2.gz JCSJSUCOJUJHQG-XMMPIXPASA-N 0 0 446.547 4.947 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000781637 555555226 /nfs/dbraw/zinc/55/52/26/555555226.db2.gz DVOXKVZRXWDEIQ-MWTRTKDXSA-N 0 0 437.923 4.883 50 30 IJEARN CCn1c(C)cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(CC)C2=O)c1C ZINC000000981984 555593719 /nfs/dbraw/zinc/59/37/19/555593719.db2.gz FZCBKPBZVYXVQT-WMOWQXFYSA-N 0 0 438.597 4.585 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001073324 555622507 /nfs/dbraw/zinc/62/25/07/555622507.db2.gz CXSFVGBSEYONIX-VFNWGFHPSA-N 0 0 438.505 4.581 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000001126182 555640731 /nfs/dbraw/zinc/64/07/31/555640731.db2.gz QGZFCOIPBRNIRV-UHFFFAOYSA-N 0 0 434.380 4.761 50 30 IJEARN COc1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000001126200 555640768 /nfs/dbraw/zinc/64/07/68/555640768.db2.gz SPSCPQXRXJBQAV-UHFFFAOYSA-N 0 0 436.352 4.731 50 30 IJEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000001132351 555645414 /nfs/dbraw/zinc/64/54/14/555645414.db2.gz JXFFFUDTDLWZCZ-FQEVSTJZSA-N 0 0 445.544 4.635 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000001143381 555651520 /nfs/dbraw/zinc/65/15/20/555651520.db2.gz GJLFJXWHMCZZRQ-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN CCSc1nnc(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000001444538 555698442 /nfs/dbraw/zinc/69/84/42/555698442.db2.gz LDTRPDFGCQRNSA-CQSZACIVSA-N 0 0 431.558 4.953 50 30 IJEARN Cc1ccc(S(=O)(=O)Oc2c(C=C3C(=O)CC(C)(C)CC3=O)[nH]c3ccccc32)cc1 ZINC000002075109 555735714 /nfs/dbraw/zinc/73/57/14/555735714.db2.gz UAKQITRHGJKMSD-UHFFFAOYSA-N 0 0 437.517 4.586 50 30 IJEARN CCOC(=O)c1c(C)c(C)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002097234 555742394 /nfs/dbraw/zinc/74/23/94/555742394.db2.gz XOLWAWYZHNGROR-UHFFFAOYSA-N 0 0 445.303 4.948 50 30 IJEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002520079 555785512 /nfs/dbraw/zinc/78/55/12/555785512.db2.gz HXBCIYSORZANGE-ZVHZXABRSA-N 0 0 445.972 4.699 50 30 IJEARN COc1cc(-c2nc3ccccn3c2N=Cc2c[nH]nc2-c2ccc(F)cc2)ccc1O ZINC000002601093 555789804 /nfs/dbraw/zinc/78/98/04/555789804.db2.gz JPRIDPQRMCFKMR-LGJNPRDNSA-N 0 0 427.439 4.995 50 30 IJEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@@H](C)C2 ZINC000002765680 555814041 /nfs/dbraw/zinc/81/40/41/555814041.db2.gz LNGCEQPUVUPRHG-SSDOTTSWSA-N 0 0 435.361 4.821 50 30 IJEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000003880211 555950426 /nfs/dbraw/zinc/95/04/26/555950426.db2.gz XKHXPBRDONDDNX-TWJOJJKGSA-N 0 0 431.495 4.979 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004067374 555957833 /nfs/dbraw/zinc/95/78/33/555957833.db2.gz HSQCTYYAVWBSLW-RUZDIDTESA-N 0 0 447.531 4.675 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)c(OC)c1 ZINC000006190883 556079998 /nfs/dbraw/zinc/07/99/98/556079998.db2.gz IUKKHBHZUAILCP-CJAUYULYSA-N 0 0 444.535 4.834 50 30 IJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000008386664 556162178 /nfs/dbraw/zinc/16/21/78/556162178.db2.gz WAFNDOFMFZROJR-AWEZNQCLSA-N 0 0 440.160 4.673 50 30 IJEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(N(C)C)cc2)CCC4)cc1 ZINC000008432335 556171871 /nfs/dbraw/zinc/17/18/71/556171871.db2.gz IWYZOESNLGLSIM-CVKSISIWSA-N 0 0 443.576 4.756 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC)c(OC)c3)C(=O)N2C)cc1 ZINC000008438921 556174945 /nfs/dbraw/zinc/17/49/45/556174945.db2.gz HMVSIQGQZMLRNC-QIEPSYMVSA-N 0 0 440.521 4.504 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000008743882 556208421 /nfs/dbraw/zinc/20/84/21/556208421.db2.gz XVMCPLPPRMNUDG-QFIPXVFZSA-N 0 0 432.476 4.549 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000008780561 556214638 /nfs/dbraw/zinc/21/46/38/556214638.db2.gz CAQUCIBDGQDLEA-BKMJKUGQSA-N 0 0 445.559 4.800 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008857866 556227785 /nfs/dbraw/zinc/22/77/85/556227785.db2.gz IQCCCFQHUWHCCL-XMMPIXPASA-N 0 0 442.515 4.957 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008860017 556227998 /nfs/dbraw/zinc/22/79/98/556227998.db2.gz RODRIHWGRMBEIV-XMMPIXPASA-N 0 0 442.515 4.957 50 30 IJEARN Cc1cc(C)nc(N=C(NC(=O)NC2CCCCC2)Nc2ccccc2Br)n1 ZINC000009471620 556293511 /nfs/dbraw/zinc/29/35/11/556293511.db2.gz GEZUUHCTFDSEIO-UHFFFAOYSA-N 0 0 445.365 4.778 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccco1 ZINC000009483110 556294237 /nfs/dbraw/zinc/29/42/37/556294237.db2.gz LQOOMKLVKHEXAL-VWLOTQADSA-N 0 0 445.519 4.805 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009512406 556295692 /nfs/dbraw/zinc/29/56/92/556295692.db2.gz BWIZJLDPDGHFAT-HSZRJFAPSA-N 0 0 429.472 4.931 50 30 IJEARN Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2cccc(Cl)c2C)NC1=O ZINC000013881313 556326311 /nfs/dbraw/zinc/32/63/11/556326311.db2.gz CGJALBUALNQYCP-MOSHPQCFSA-N 0 0 427.957 4.685 50 30 IJEARN N#C[C@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828664 556412917 /nfs/dbraw/zinc/41/29/17/556412917.db2.gz LYYPDHUTVBKUPK-OAQYLSRUSA-N 0 0 448.935 4.934 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2OC)c1C ZINC000032972223 556590062 /nfs/dbraw/zinc/59/00/62/556590062.db2.gz ZPARWOMFOLCBJA-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccccc1F ZINC000032972327 556590746 /nfs/dbraw/zinc/59/07/46/556590746.db2.gz SBOLBLLZIJKOCC-UHFFFAOYSA-N 0 0 435.547 4.872 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccc(F)cc1 ZINC000032972331 556590758 /nfs/dbraw/zinc/59/07/58/556590758.db2.gz WHSCNQZSYTVUFI-UHFFFAOYSA-N 0 0 435.547 4.872 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973061 556592206 /nfs/dbraw/zinc/59/22/06/556592206.db2.gz GSTXJQYPABEUIG-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(C)c1C ZINC000032973649 556594587 /nfs/dbraw/zinc/59/45/87/556594587.db2.gz SMVXJGNPBNLYEA-UHFFFAOYSA-N 0 0 437.975 4.693 50 30 IJEARN CSc1cccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973675 556594819 /nfs/dbraw/zinc/59/48/19/556594819.db2.gz CJJVWEWNWMFQGK-UHFFFAOYSA-N 0 0 435.597 4.508 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(C)c1C ZINC000032973696 556595566 /nfs/dbraw/zinc/59/55/66/556595566.db2.gz UZEBMKOWTUYPEB-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](C(C)(C)C)CC4)C2=O)cc1 ZINC000100583720 556627397 /nfs/dbraw/zinc/62/73/97/556627397.db2.gz JIRQRVYPWDZGMF-RXVVDRJESA-N 0 0 433.577 4.837 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732115 556631648 /nfs/dbraw/zinc/63/16/48/556631648.db2.gz JEUNZZAPZHRXHX-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000016916875 556649045 /nfs/dbraw/zinc/64/90/45/556649045.db2.gz VARMMZSQFVVUGX-TYGLDRHGSA-N 0 0 431.517 4.860 50 30 IJEARN C/C(Cl)=N\OC(NC(=O)Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F ZINC000100692022 556650636 /nfs/dbraw/zinc/65/06/36/556650636.db2.gz SPSYPLNVLRCOSI-GFXGDVFHSA-N 0 0 434.749 4.828 50 30 IJEARN CCN(CC)c1nc(NCc2ccccc2)c(C#N)c2c1CN(Cc1ccccc1)CC2 ZINC000013582750 556699413 /nfs/dbraw/zinc/69/94/13/556699413.db2.gz PSLVROUZTCJRCX-UHFFFAOYSA-N 0 0 425.580 4.970 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019536577 556794105 /nfs/dbraw/zinc/79/41/05/556794105.db2.gz SCYPLMJQWVAUAO-HXUWFJFHSA-N 0 0 430.342 4.903 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000019635063 556834697 /nfs/dbraw/zinc/83/46/97/556834697.db2.gz AVHDCMJOXPZXRP-XYGWBWBKSA-N 0 0 441.940 4.603 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccncc2)cc1 ZINC000019644839 556839394 /nfs/dbraw/zinc/83/93/94/556839394.db2.gz RIHPDXNXLIKYNO-CJFMBICVSA-N 0 0 446.547 4.651 50 30 IJEARN CCCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC ZINC000019798990 556916824 /nfs/dbraw/zinc/91/68/24/556916824.db2.gz MTGQRGWVMVZQIT-UHFFFAOYSA-N 0 0 429.480 4.584 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)Nc2sc3c(nc(N)c(C#N)c3C)c2[C@@H]1c1ccccc1Cl ZINC000020170891 556994818 /nfs/dbraw/zinc/99/48/18/556994818.db2.gz XEEKZGOZUKLYQI-ZFWWWQNUSA-N 0 0 440.912 4.625 50 30 IJEARN C=CCOc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC=C)cc1 ZINC000033271946 557050306 /nfs/dbraw/zinc/05/03/06/557050306.db2.gz OHSPCQQQHCZXNL-UHFFFAOYSA-N 0 0 446.528 4.865 50 30 IJEARN CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)cc1 ZINC000033321228 557105984 /nfs/dbraw/zinc/10/59/84/557105984.db2.gz WOVYXZVKACBIJP-MWTRTKDXSA-N 0 0 429.476 4.605 50 30 IJEARN CCCOc1ccc2ccccc2c1CN(C)C(=O)CCc1c(C)nn(CCC#N)c1C ZINC000024050390 557134121 /nfs/dbraw/zinc/13/41/21/557134121.db2.gz GCNCZQUPLRVSOY-UHFFFAOYSA-N 0 0 432.568 4.947 50 30 IJEARN CCOc1ccc(CCC2CCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)cc1 ZINC000024050767 557134553 /nfs/dbraw/zinc/13/45/53/557134553.db2.gz IZOLAHFQFKCJQL-UHFFFAOYSA-N 0 0 436.600 4.616 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009363643 557144138 /nfs/dbraw/zinc/14/41/38/557144138.db2.gz XMMPBIGDWLDCKD-LJQANCHMSA-N 0 0 438.823 4.620 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009472190 557147016 /nfs/dbraw/zinc/14/70/16/557147016.db2.gz URTVQUFOHVGPAV-QHCPKHFHSA-N 0 0 446.478 4.570 50 30 IJEARN COc1ccc(CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 ZINC000025558825 557214360 /nfs/dbraw/zinc/21/43/60/557214360.db2.gz GMPZKHFXBBBHJO-FLFQWRMESA-N 0 0 436.424 4.579 50 30 IJEARN O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C\c2ccc([N+](=O)[O-])s2)c1 ZINC000025693803 557222281 /nfs/dbraw/zinc/22/22/81/557222281.db2.gz XZKCYPWAPBAFOJ-SOSXVSKCSA-N 0 0 441.446 4.813 50 30 IJEARN C=CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018195327 557247625 /nfs/dbraw/zinc/24/76/25/557247625.db2.gz OHISARFKYYWBTM-JOCHJYFZSA-N 0 0 441.531 4.931 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OCC)cc2)C1=O ZINC000100209192 557247781 /nfs/dbraw/zinc/24/77/81/557247781.db2.gz YENFRPJOKTYCPL-AQTBWJFISA-N 0 0 440.477 4.537 50 30 IJEARN COc1ccc(OC)c(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100292243 557256860 /nfs/dbraw/zinc/25/68/60/557256860.db2.gz ABCZVYUZMQXSFK-NRFANRHFSA-N 0 0 428.525 4.563 50 30 IJEARN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 ZINC000023322331 557259276 /nfs/dbraw/zinc/25/92/76/557259276.db2.gz RBRIOSWVFLAIDJ-IBGZPJMESA-N 0 0 440.547 4.823 50 30 IJEARN N#C[C@@](F)(Br)C(F)(F)[C@](F)(Br)[C@@](F)(Cl)C(F)(F)F ZINC000100957999 557280014 /nfs/dbraw/zinc/28/00/14/557280014.db2.gz UYAKDDDHGRMLKH-HZLVTQRSSA-N 0 0 433.318 4.734 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101503823 557290157 /nfs/dbraw/zinc/29/01/57/557290157.db2.gz SBHDJGXRNFMJOT-MOBKVPTQSA-N 0 0 446.890 4.925 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(OC)c1OC)Nc1ccccc1-2 ZINC000002882497 557314959 /nfs/dbraw/zinc/31/49/59/557314959.db2.gz PDTHIXOXWJBXFS-IBGZPJMESA-N 0 0 442.928 4.990 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102369365 557318662 /nfs/dbraw/zinc/31/86/62/557318662.db2.gz RMFMILGTAWRSEC-MOBKVPTQSA-N 0 0 432.476 4.705 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc3ccccc32)s1 ZINC000102485799 557331193 /nfs/dbraw/zinc/33/11/93/557331193.db2.gz WWWCYSAVEZMJJF-JBCNATCCSA-N 0 0 441.512 4.934 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492521 557335317 /nfs/dbraw/zinc/33/53/17/557335317.db2.gz QEAYSRDIFDOMEN-MOBKVPTQSA-N 0 0 444.443 4.620 50 30 IJEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCc3cccs3)CC2)cc1 ZINC000023438165 557354924 /nfs/dbraw/zinc/35/49/24/557354924.db2.gz NMJBVBZGYDRPIA-UHFFFAOYSA-N 0 0 433.602 4.870 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102586873 557356061 /nfs/dbraw/zinc/35/60/61/557356061.db2.gz RMJCGIVVIGDMBE-NHFXJNLRSA-N 0 0 429.900 4.579 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102623606 557360126 /nfs/dbraw/zinc/36/01/26/557360126.db2.gz KAQMBPBZAUZKEA-ZFGYKHQWSA-N 0 0 446.528 4.655 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)c(OC)c4)CC3)c2c1 ZINC000044167757 557365241 /nfs/dbraw/zinc/36/52/41/557365241.db2.gz XFHBORDAWFMZHN-UHFFFAOYSA-N 0 0 444.535 4.541 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102713052 557374435 /nfs/dbraw/zinc/37/44/35/557374435.db2.gz IONJKZFYHXXRPP-MOBKVPTQSA-N 0 0 432.476 4.707 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102719535 557375725 /nfs/dbraw/zinc/37/57/25/557375725.db2.gz JOQXVXYSLUWUFS-MOBKVPTQSA-N 0 0 446.503 4.915 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102803384 557385516 /nfs/dbraw/zinc/38/55/16/557385516.db2.gz JPZBIHGQCMPGHB-WOOAAIBNSA-N 0 0 443.286 4.912 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1cc(Cl)ccc1Cl ZINC000100261356 557396695 /nfs/dbraw/zinc/39/66/95/557396695.db2.gz IZGWGEJMTILDKV-CVIUTVQRSA-N 0 0 426.300 4.723 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102858864 557399442 /nfs/dbraw/zinc/39/94/42/557399442.db2.gz FDQVPQQGDHXURA-ZHHPLPSFSA-N 0 0 447.487 4.839 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104100163 557450106 /nfs/dbraw/zinc/45/01/06/557450106.db2.gz FIFSSNMCRMDLGB-AYWGPLOBSA-N 0 0 442.471 4.568 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)cc1OCC ZINC000045939763 557548675 /nfs/dbraw/zinc/54/86/75/557548675.db2.gz HBQMLUGSEXYVCZ-UHFFFAOYSA-N 0 0 432.524 4.586 50 30 IJEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(OC)cc2)cc1 ZINC000045940667 557549105 /nfs/dbraw/zinc/54/91/05/557549105.db2.gz AMUKPDOEPAWTBM-UHFFFAOYSA-N 0 0 432.524 4.667 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000004041667 562941269 /nfs/dbraw/zinc/94/12/69/562941269.db2.gz XGDCITZKJUDPQM-JOCHJYFZSA-N 0 0 448.475 4.562 50 30 IJEARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1 ZINC000008693943 562963658 /nfs/dbraw/zinc/96/36/58/562963658.db2.gz ODJSPBNNBQVEHM-UHFFFAOYSA-N 0 0 440.912 4.681 50 30 IJEARN COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O ZINC000013532873 562992190 /nfs/dbraw/zinc/99/21/90/562992190.db2.gz VAONCAWUTBWLAN-UFWORHAWSA-N 0 0 449.286 4.641 50 30 IJEARN COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O ZINC000016405630 563020885 /nfs/dbraw/zinc/02/08/85/563020885.db2.gz LFKMHTCTEVZNSZ-YPOGWSRFSA-N 0 0 440.492 4.598 50 30 IJEARN C=CCOc1ccc(/C=C2/SC(=O)N(CNc3ccc(OCC)cc3)C2=O)cc1OC ZINC000211024768 568644538 /nfs/dbraw/zinc/64/45/38/568644538.db2.gz WCKUSNZLPQZMGV-KGENOOAVSA-N 0 0 440.521 4.765 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1OC ZINC000000968847 568647189 /nfs/dbraw/zinc/64/71/89/568647189.db2.gz YJZAOXWYLIFKLW-UHFFFAOYSA-N 0 0 447.516 4.571 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000003286803 568744961 /nfs/dbraw/zinc/74/49/61/568744961.db2.gz WUPHLPACTCKDNU-GOSISDBHSA-N 0 0 436.581 4.575 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 ZINC000044167357 568749214 /nfs/dbraw/zinc/74/92/14/568749214.db2.gz FBBOWNKADYXVSF-UHFFFAOYSA-N 0 0 448.954 4.691 50 30 IJEARN COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC ZINC000218476527 568758680 /nfs/dbraw/zinc/75/86/80/568758680.db2.gz SGEJDNHFNICXHF-HSZRJFAPSA-N 0 0 449.576 4.737 50 30 IJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000001413246 568790179 /nfs/dbraw/zinc/79/01/79/568790179.db2.gz CNBGRAYPEWJPSP-IEBWSBKVSA-N 0 0 432.303 4.751 50 30 IJEARN C=CCOc1cccc2c1cc(C(=O)NCCc1ccccn1)n2Cc1ccc(C)cc1 ZINC000096280195 568792996 /nfs/dbraw/zinc/79/29/96/568792996.db2.gz OMBICIJQWSTWHP-UHFFFAOYSA-N 0 0 425.532 4.930 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 ZINC000100951317 568803763 /nfs/dbraw/zinc/80/37/63/568803763.db2.gz IIXFFXBUUKOSMD-LJQANCHMSA-N 0 0 437.565 4.732 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000015729058 568813324 /nfs/dbraw/zinc/81/33/24/568813324.db2.gz VDDAWJJZGSMMTC-UHFFFAOYSA-N 0 0 444.554 4.869 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000001477178 568824068 /nfs/dbraw/zinc/82/40/68/568824068.db2.gz XHKXQLOLKXVBHZ-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccc(OC)c1 ZINC000013724933 568824166 /nfs/dbraw/zinc/82/41/66/568824166.db2.gz ICVCFHVOCMOXOF-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCn1c(C)nn(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1=S ZINC000014198108 568824942 /nfs/dbraw/zinc/82/49/42/568824942.db2.gz SVFDNPOAOQAUBN-HSZRJFAPSA-N 0 0 436.581 4.531 50 30 IJEARN O=C(C(=NNc1cccc(Cl)c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000013774433 568828524 /nfs/dbraw/zinc/82/85/24/568828524.db2.gz ZQYZVSUUHDNPEJ-YDZHTSKRSA-N 0 0 433.611 4.885 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1Cl)sc1c2CCCC1 ZINC000000628648 568831903 /nfs/dbraw/zinc/83/19/03/568831903.db2.gz FYQMFEAHEKWSID-UHFFFAOYSA-N 0 0 445.997 4.907 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)n1 ZINC000000688508 568836440 /nfs/dbraw/zinc/83/64/40/568836440.db2.gz YNLMPMSMKDAMNB-DEOSSOPVSA-N 0 0 444.579 4.699 50 30 IJEARN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](/N=C/c1ccccc1)CC2 ZINC000017917655 568842376 /nfs/dbraw/zinc/84/23/76/568842376.db2.gz IHVMRCPFTAYPNY-QDCCHXAWSA-N 0 0 431.488 4.552 50 30 IJEARN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](/N=C/c1ccccc1)CC2 ZINC000017949411 568842397 /nfs/dbraw/zinc/84/23/97/568842397.db2.gz IHVMRCPFTAYPNY-IYAOEYEUSA-N 0 0 431.488 4.552 50 30 IJEARN COC(=O)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000006136099 568845261 /nfs/dbraw/zinc/84/52/61/568845261.db2.gz JHYWDBCWXYVEAB-PCLIKHOPSA-N 0 0 439.479 4.591 50 30 IJEARN C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)N(CCC#N)c1ccccc1 ZINC000026128659 568858834 /nfs/dbraw/zinc/85/88/34/568858834.db2.gz IRCPHZFHFIITRQ-OAHLLOKOSA-N 0 0 442.928 4.729 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006195939 568877010 /nfs/dbraw/zinc/87/70/10/568877010.db2.gz KMUUKWBIYWOGQQ-DEOSSOPVSA-N 0 0 432.520 4.706 50 30 IJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccnc3)sc2c1 ZINC000006281969 568881860 /nfs/dbraw/zinc/88/18/60/568881860.db2.gz XKYNLIMTLDBXFI-FQEVSTJZSA-N 0 0 445.475 4.922 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102710257 568888291 /nfs/dbraw/zinc/88/82/91/568888291.db2.gz IZQSOHCCNUMCAG-MOBKVPTQSA-N 0 0 432.476 4.741 50 30 IJEARN C=CCn1c(-c2ccc(OCC)cc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000252673067 568902850 /nfs/dbraw/zinc/90/28/50/568902850.db2.gz QWCRCBPFUPAHLZ-UHFFFAOYSA-N 0 0 446.576 4.832 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@H](c1cccc(O)c1)CC(=O)O3 ZINC000253401081 568902854 /nfs/dbraw/zinc/90/28/54/568902854.db2.gz FIYBMFOOTSNOBW-CPIUSTHESA-N 0 0 438.357 4.867 50 30 IJEARN N#Cc1c(SCC(=O)Nc2cccnc2)nc(-c2ccc(F)cc2)cc1C(F)(F)F ZINC000006456836 568908172 /nfs/dbraw/zinc/90/81/72/568908172.db2.gz DWSMZLIINHAVBU-UHFFFAOYSA-N 0 0 432.402 4.904 50 30 IJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 ZINC000001813626 568915524 /nfs/dbraw/zinc/91/55/24/568915524.db2.gz GJKYNBVLLYVQCA-JOCHJYFZSA-N 0 0 428.579 4.975 50 30 IJEARN CC(=O)c1cc(C#N)c(SCCCCSc2nc(C)c(C(C)=O)cc2C#N)nc1C ZINC000002064199 568941310 /nfs/dbraw/zinc/94/13/10/568941310.db2.gz CVRHGGCIZRLWRH-UHFFFAOYSA-N 0 0 438.578 4.907 50 30 IJEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1cccc2ccccc21 ZINC000016890312 569165438 /nfs/dbraw/zinc/16/54/38/569165438.db2.gz QGNKQDYMQNNHTP-UHFFFAOYSA-N 0 0 440.528 4.948 50 30 IJEARN COc1ccc(N=C2S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000252588608 569191785 /nfs/dbraw/zinc/19/17/85/569191785.db2.gz ACXWKVCECXLKFW-RSWGBMCDSA-N 0 0 426.538 4.972 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2CC)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252594013 569192942 /nfs/dbraw/zinc/19/29/42/569192942.db2.gz BONCMVSCQSMKKF-OAQYLSRUSA-N 0 0 435.549 4.598 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252597083 569193249 /nfs/dbraw/zinc/19/32/49/569193249.db2.gz COZPTWCGKLLYJK-OAQYLSRUSA-N 0 0 435.549 4.652 50 30 IJEARN CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002207256 569193682 /nfs/dbraw/zinc/19/36/82/569193682.db2.gz KPZOAJUWXMGKFU-RCRZSSQQSA-N 0 0 446.370 4.702 50 30 IJEARN CN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)SC1=Nc1ccccc1 ZINC000252610260 569195470 /nfs/dbraw/zinc/19/54/70/569195470.db2.gz HZRGEBLDRWVLAF-OORCVBGGSA-N 0 0 443.528 4.938 50 30 IJEARN CCOC(=O)c1ccccc1OCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC ZINC000252620600 569199297 /nfs/dbraw/zinc/19/92/97/569199297.db2.gz MHQNJOMUHGWSKA-UHFFFAOYSA-N 0 0 449.463 4.805 50 30 IJEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(OC)cc1 ZINC000252627628 569203569 /nfs/dbraw/zinc/20/35/69/569203569.db2.gz RYIGDDRCSOTAKF-BZMHFZIGSA-N 0 0 439.562 4.864 50 30 IJEARN Cc1cc(C)n(-c2nc(N=NC(C)c3ccccc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000252631832 569204597 /nfs/dbraw/zinc/20/45/97/569204597.db2.gz VMVRJJPSYIKNHS-UHFFFAOYSA-N 0 0 432.919 4.907 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3Cl)NC2=O)cc(OC)c1OC ZINC000002222838 569204726 /nfs/dbraw/zinc/20/47/26/569204726.db2.gz WUZINFAGZLDMHM-PXNMLYILSA-N 0 0 439.320 4.911 50 30 IJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC(C)(C)OC3 ZINC000002293941 569268170 /nfs/dbraw/zinc/26/81/70/569268170.db2.gz MCLLBIKOZGOKPV-UHFFFAOYSA-N 0 0 438.578 4.614 50 30 IJEARN CC(C)C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002301737 569271455 /nfs/dbraw/zinc/27/14/55/569271455.db2.gz VLDWNBFZFIMHAA-IBGZPJMESA-N 0 0 435.549 4.538 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002368642 569288781 /nfs/dbraw/zinc/28/87/81/569288781.db2.gz FJMZSQLGFVIZKU-MUFRIFMGSA-N 0 0 446.530 4.888 50 30 IJEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 ZINC000008746740 569290322 /nfs/dbraw/zinc/29/03/22/569290322.db2.gz XCLJFOHHXJULEH-UHFFFAOYSA-N 0 0 445.422 4.630 50 30 IJEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000027794063 569299392 /nfs/dbraw/zinc/29/93/92/569299392.db2.gz KBXQDLCEBDMEMC-NRFANRHFSA-N 0 0 430.533 4.913 50 30 IJEARN Cc1cc(C)cc(NC2=C(N3CCN(c4ccccc4)CC3)C(=O)c3ccccc3C2=O)c1 ZINC000020059563 569333054 /nfs/dbraw/zinc/33/30/54/569333054.db2.gz WEDQSDSUMJOZAS-UHFFFAOYSA-N 0 0 437.543 4.828 50 30 IJEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020228645 569357074 /nfs/dbraw/zinc/35/70/74/569357074.db2.gz AYSCSGNANHKLTI-UHFFFAOYSA-N 0 0 430.464 4.577 50 30 IJEARN COc1ccccc1-c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cn2)n1 ZINC000215706164 569413229 /nfs/dbraw/zinc/41/32/29/569413229.db2.gz PALZVHKENYGQNK-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN Cn1ncc(/N=C/c2ccc(COc3cccc(Cl)c3)o2)c1C(=O)NCc1ccco1 ZINC000002797964 569422223 /nfs/dbraw/zinc/42/22/23/569422223.db2.gz OQLPCQUVOUKEBG-WYMPLXKRSA-N 0 0 438.871 4.519 50 30 IJEARN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1 ZINC000002880787 569423966 /nfs/dbraw/zinc/42/39/66/569423966.db2.gz XWRWZEIJRQELRB-UHFFFAOYSA-N 0 0 442.498 4.838 50 30 IJEARN O=C(C[C@@H](N=Cc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000003028045 569436311 /nfs/dbraw/zinc/43/63/11/569436311.db2.gz UATKMMKWSZSPTD-PPAWOMOGSA-N 0 0 444.658 4.934 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c(C)c1 ZINC000057488685 569437008 /nfs/dbraw/zinc/43/70/08/569437008.db2.gz HCPCLTNEZBRCBA-UHFFFAOYSA-N 0 0 446.557 4.667 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)cc1C ZINC000003042760 569438514 /nfs/dbraw/zinc/43/85/14/569438514.db2.gz NBIDKQGIQWBIKO-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN Cc1cccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)c1 ZINC000003176728 569441269 /nfs/dbraw/zinc/44/12/69/569441269.db2.gz NJZCPIQWXPYRMO-UHFFFAOYSA-N 0 0 426.339 4.598 50 30 IJEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 ZINC000003332333 569446538 /nfs/dbraw/zinc/44/65/38/569446538.db2.gz WTLGRWIGUPNMOV-UHFFFAOYSA-N 0 0 441.380 4.903 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NCc3ccccc3)s1)CCCC2 ZINC000003533870 569453478 /nfs/dbraw/zinc/45/34/78/569453478.db2.gz GRAXTTVIXJYNDN-UHFFFAOYSA-N 0 0 441.607 4.693 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)cc3)CC(=O)O4)C2=O)cc1 ZINC000217922014 569454984 /nfs/dbraw/zinc/45/49/84/569454984.db2.gz OQJUQAVLPBUBCN-CWGWECIMSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN C=CCOc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccc(OC)cc4)no3)s2)cc1 ZINC000031815975 569457899 /nfs/dbraw/zinc/45/78/99/569457899.db2.gz RHFSYEAAIGINCE-UHFFFAOYSA-N 0 0 448.504 4.994 50 30 IJEARN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC(=O)c1cccc2ccccc21 ZINC000004082503 569458736 /nfs/dbraw/zinc/45/87/36/569458736.db2.gz GMQFMBUFZPHTQG-VULFUBBASA-N 0 0 442.431 4.817 50 30 IJEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032070080 569459196 /nfs/dbraw/zinc/45/91/96/569459196.db2.gz BOWFZPNWXBKFKT-DEOSSOPVSA-N 0 0 441.516 4.601 50 30 IJEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)NCCc1c[nH]c2ccccc12 ZINC000066437655 569462182 /nfs/dbraw/zinc/46/21/82/569462182.db2.gz NFQYCPAUBHOYDC-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN CCc1nnc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)s1 ZINC000008448599 569464888 /nfs/dbraw/zinc/46/48/88/569464888.db2.gz VGFLXUGZYGNGHS-UHFFFAOYSA-N 0 0 439.610 4.566 50 30 IJEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000008663933 569469978 /nfs/dbraw/zinc/46/99/78/569469978.db2.gz LVIZQIQQGJMMIR-VKEPEHDUSA-N 0 0 441.862 4.949 50 30 IJEARN C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000008754616 569473851 /nfs/dbraw/zinc/47/38/51/569473851.db2.gz ZBVBUHISFMUDAG-INIZCTEOSA-N 0 0 429.505 4.577 50 30 IJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827735 569477663 /nfs/dbraw/zinc/47/76/63/569477663.db2.gz WXWMUNXPLZKNGF-JOCHJYFZSA-N 0 0 430.460 4.639 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008895279 569483696 /nfs/dbraw/zinc/48/36/96/569483696.db2.gz HXBBMSKXFBOXRQ-QHCPKHFHSA-N 0 0 426.472 4.738 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009019773 569496883 /nfs/dbraw/zinc/49/68/83/569496883.db2.gz DWIRDYQOZJDEMO-JTHBVZDNSA-N 0 0 449.547 4.750 50 30 IJEARN CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 ZINC000245230697 569500045 /nfs/dbraw/zinc/50/00/45/569500045.db2.gz WYERMHWZXJPBRY-AOIWZFSPSA-N 0 0 442.593 4.847 50 30 IJEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009075305 569500189 /nfs/dbraw/zinc/50/01/89/569500189.db2.gz VGPOMOVTYYKLII-JCMHNJIXSA-N 0 0 428.271 4.821 50 30 IJEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000009076008 569500219 /nfs/dbraw/zinc/50/02/19/569500219.db2.gz CVMVRSWYYAUVNB-MCMRFMRISA-N 0 0 445.544 4.856 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O ZINC000009085560 569500534 /nfs/dbraw/zinc/50/05/34/569500534.db2.gz KRWNISMIMDJVKC-LSDHHAIUSA-N 0 0 439.968 4.694 50 30 IJEARN CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000009112988 569502524 /nfs/dbraw/zinc/50/25/24/569502524.db2.gz PZJZEXXTFVTISP-VTCXCXIKSA-N 0 0 432.505 4.992 50 30 IJEARN CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c(OCC)c1 ZINC000009137963 569507136 /nfs/dbraw/zinc/50/71/36/569507136.db2.gz OTVHFNMNVZWDBK-RLYGRLLTSA-N 0 0 440.521 4.504 50 30 IJEARN CC/C(C)=N\Nc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 ZINC000009144766 569507426 /nfs/dbraw/zinc/50/74/26/569507426.db2.gz HQIGLKJMUPEHJQ-CFRMEGHHSA-N 0 0 426.542 4.505 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2Cl)cc1OC ZINC000009253465 569516178 /nfs/dbraw/zinc/51/61/78/569516178.db2.gz FLALJDIHLAENEX-GOSISDBHSA-N 0 0 433.907 4.874 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009270277 569517685 /nfs/dbraw/zinc/51/76/85/569517685.db2.gz WDLPFJZYVZONPL-QGZVFWFLSA-N 0 0 426.519 4.613 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000009285604 569519204 /nfs/dbraw/zinc/51/92/04/569519204.db2.gz JATHERLKUXWPBZ-UHFFFAOYSA-N 0 0 429.480 4.676 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O ZINC000009356889 569525512 /nfs/dbraw/zinc/52/55/12/569525512.db2.gz MPDMMYBNLJZURQ-IZNZCJHFSA-N 0 0 443.544 4.867 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009358992 569525705 /nfs/dbraw/zinc/52/57/05/569525705.db2.gz AKOXBJRPQSOPJG-OAQYLSRUSA-N 0 0 443.927 4.742 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000009359390 569525722 /nfs/dbraw/zinc/52/57/22/569525722.db2.gz UCHNAABKYBOVBS-KXBFYZLASA-N 0 0 432.303 4.751 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000009374177 569527126 /nfs/dbraw/zinc/52/71/26/569527126.db2.gz UCHNAABKYBOVBS-HNAYVOBHSA-N 0 0 432.303 4.751 50 30 IJEARN CCOC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)c1ccc(C#N)cc1 ZINC000009390650 569528700 /nfs/dbraw/zinc/52/87/00/569528700.db2.gz RFCMFKVGSPHHQA-UHFFFAOYSA-N 0 0 448.500 4.677 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009419762 569532609 /nfs/dbraw/zinc/53/26/09/569532609.db2.gz QVLVYBLIKLIERR-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Br)c1)CN(Cc1cccnc1)CO3 ZINC000009420846 569532691 /nfs/dbraw/zinc/53/26/91/569532691.db2.gz DINJYWJZPNTPCV-FBHDLOMBSA-N 0 0 449.304 4.812 50 30 IJEARN CC(=O)c1ccc(NC(=O)[C@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000009438485 569534971 /nfs/dbraw/zinc/53/49/71/569534971.db2.gz FULPYPUKDPCRQN-INIZCTEOSA-N 0 0 428.517 4.990 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009462852 569537348 /nfs/dbraw/zinc/53/73/48/569537348.db2.gz RCDCFHCBNJQQJH-QHCPKHFHSA-N 0 0 428.488 4.962 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009472415 569538943 /nfs/dbraw/zinc/53/89/43/569538943.db2.gz FDOUMZQRRUGMKW-QFIPXVFZSA-N 0 0 435.451 4.904 50 30 IJEARN Cn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccn3)C3=C2C(=O)CC(C)(C)C3)cn1 ZINC000009477837 569539286 /nfs/dbraw/zinc/53/92/86/569539286.db2.gz APCTUQJFMYGPLA-UHFFFAOYSA-N 0 0 430.552 4.705 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2cccs2)ccc1Cl ZINC000009503447 569541806 /nfs/dbraw/zinc/54/18/06/569541806.db2.gz ZKENILLMSLQPGB-UHFFFAOYSA-N 0 0 446.981 4.713 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009506970 569541890 /nfs/dbraw/zinc/54/18/90/569541890.db2.gz YPAUVDKLPHWIOG-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)[C@H](C#N)c2nc3ccccc3n2C)c1 ZINC000009510177 569542692 /nfs/dbraw/zinc/54/26/92/569542692.db2.gz LFMNCEQVOFKQEA-NRFANRHFSA-N 0 0 447.498 4.925 50 30 IJEARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccs2)c1=O ZINC000009510862 569542816 /nfs/dbraw/zinc/54/28/16/569542816.db2.gz MJOMLFSNFFEETA-AFUMVMLFSA-N 0 0 430.537 4.818 50 30 IJEARN N#CCCn1c2ccccc2nc1SCC(=O)NCCSc1ccc(Cl)cc1 ZINC000009588998 569549955 /nfs/dbraw/zinc/54/99/55/569549955.db2.gz OSUSGZDAXHBBLC-UHFFFAOYSA-N 0 0 430.986 4.604 50 30 IJEARN CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C1(C#N)CCCCC1 ZINC000009603974 569551857 /nfs/dbraw/zinc/55/18/57/569551857.db2.gz HFVQWWIWPMELPK-UHFFFAOYSA-N 0 0 434.569 4.538 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000009721136 569563379 /nfs/dbraw/zinc/56/33/79/569563379.db2.gz OPNWTQYYOJYTFY-ATVHPVEESA-N 0 0 442.518 4.860 50 30 IJEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000009728227 569564127 /nfs/dbraw/zinc/56/41/27/569564127.db2.gz HUNPQKXSUHRVPL-GOSISDBHSA-N 0 0 447.608 4.592 50 30 IJEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1 ZINC000009836316 569570750 /nfs/dbraw/zinc/57/07/50/569570750.db2.gz AQJRSHBBNYIDNT-OAQYLSRUSA-N 0 0 439.924 4.755 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861161 569571918 /nfs/dbraw/zinc/57/19/18/569571918.db2.gz VFOOEMDTYCBPTA-RUZDIDTESA-N 0 0 444.579 4.843 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009866588 569572228 /nfs/dbraw/zinc/57/22/28/569572228.db2.gz BUBPQWRROHRGCN-UHFFFAOYSA-N 0 0 433.562 4.760 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009969627 569576098 /nfs/dbraw/zinc/57/60/98/569576098.db2.gz OBRKFIJWRMUTRV-QFIPXVFZSA-N 0 0 432.476 4.550 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009969626 569576126 /nfs/dbraw/zinc/57/61/26/569576126.db2.gz OBRKFIJWRMUTRV-JOCHJYFZSA-N 0 0 432.476 4.550 50 30 IJEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1 ZINC000010101568 569577822 /nfs/dbraw/zinc/57/78/22/569577822.db2.gz HRISSYUFZDIKGX-OAQYLSRUSA-N 0 0 439.943 4.585 50 30 IJEARN COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O ZINC000031776219 569584189 /nfs/dbraw/zinc/58/41/89/569584189.db2.gz VAONCAWUTBWLAN-UWVJOHFNSA-N 0 0 449.286 4.641 50 30 IJEARN CCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2cnc(-c3cccc(Cl)c3)cc12 ZINC000000633073 193864602 /nfs/dbraw/zinc/86/46/02/193864602.db2.gz RWGRTOLZVLMKDG-UHFFFAOYSA-N 0 0 429.863 4.934 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000000651759 193872460 /nfs/dbraw/zinc/87/24/60/193872460.db2.gz RKSCFHHPXCLTBH-MHECFPHRSA-N 0 0 435.495 4.759 50 30 IJEARN CC[C@@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663966 193877572 /nfs/dbraw/zinc/87/75/72/193877572.db2.gz NXVOUXPWFHWQQU-SNVBAGLBSA-N 0 0 426.489 4.674 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000001164823 518265161 /nfs/dbraw/zinc/26/51/61/518265161.db2.gz FERJEOCGMIHHDF-WQRHYEAKSA-N 0 0 431.872 4.736 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000000980038 518265194 /nfs/dbraw/zinc/26/51/94/518265194.db2.gz SVKOTWPXSHFRBV-KGENOOAVSA-N 0 0 437.492 4.811 50 30 IJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccccc34)c(C)c12 ZINC000012890855 518611712 /nfs/dbraw/zinc/61/17/12/518611712.db2.gz BHFYHSSNKIDYDP-UHFFFAOYSA-N 0 0 444.531 4.747 50 30 biogenic IJEARN C=C(C)COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC ZINC000036360476 518614920 /nfs/dbraw/zinc/61/49/20/518614920.db2.gz APFIOYXFATVRGV-OAHLLOKOSA-N 0 0 439.903 4.711 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)oc2c1 ZINC000062001373 518615870 /nfs/dbraw/zinc/61/58/70/518615870.db2.gz WESAQTPLXOWFLX-RUZDIDTESA-N 0 0 447.531 4.589 50 30 biogenic IJEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccccc2F)n1C ZINC000012205860 518653423 /nfs/dbraw/zinc/65/34/23/518653423.db2.gz QUJJFMKEWWASEX-SFHVURJKSA-N 0 0 430.936 4.513 50 30 IJEARN C=CCC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000036207783 518712887 /nfs/dbraw/zinc/71/28/87/518712887.db2.gz UDLQBUNRYPOYTR-QGZVFWFLSA-N 0 0 431.989 4.844 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(F)cc1 ZINC000035809365 518743954 /nfs/dbraw/zinc/74/39/54/518743954.db2.gz HVKFERGLLGESPJ-UHFFFAOYSA-N 0 0 434.511 4.627 50 30 IJEARN C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccccc1 ZINC000100056264 518847885 /nfs/dbraw/zinc/84/78/85/518847885.db2.gz WYDJBTQIEVTJIP-NNPDONQDSA-N 0 0 428.355 4.512 50 30 IJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2cccc(C)c2)c1 ZINC000037600797 518903657 /nfs/dbraw/zinc/90/36/57/518903657.db2.gz BRWZLKVFIVTSGP-UHFFFAOYSA-N 0 0 445.538 4.895 50 30 IJEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cc(C)ccc1C ZINC000016936791 518916672 /nfs/dbraw/zinc/91/66/72/518916672.db2.gz SMMYNWGCIWKODP-MRXNPFEDSA-N 0 0 441.622 4.718 50 30 IJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CCCC1)CC2 ZINC000037603045 518926760 /nfs/dbraw/zinc/92/67/60/518926760.db2.gz BMMZJMGPVRBWAJ-IZZNHLLZSA-N 0 0 446.591 4.811 50 30 IJEARN C=CCNc1nc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)cs1 ZINC000013112354 518962261 /nfs/dbraw/zinc/96/22/61/518962261.db2.gz IVKGQLRMLZRKMS-LJQANCHMSA-N 0 0 432.498 4.906 50 30 IJEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)cc2F)C(=O)C[C@H]1c1ccc(F)cc1F ZINC000037576781 518969757 /nfs/dbraw/zinc/96/97/57/518969757.db2.gz ZRHGHYWFEZMTMM-SFHVURJKSA-N 0 0 433.401 4.762 50 30 IJEARN C=CCOc1ccc(-c2nc3c(sc(=S)n3Cc3ccccc3)c(=O)[nH]2)cc1OC ZINC000012419321 519007325 /nfs/dbraw/zinc/00/73/25/519007325.db2.gz SDDJZBVPLDGYJE-UHFFFAOYSA-N 0 0 437.546 4.804 50 30 IJEARN C=CCOc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000009295784 519017220 /nfs/dbraw/zinc/01/72/20/519017220.db2.gz TWLUYLVVDQCQEG-HKWRFOASSA-N 0 0 437.517 4.804 50 30 IJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1OC ZINC000020892438 519049979 /nfs/dbraw/zinc/04/99/79/519049979.db2.gz COILCXTVMPEXAA-JOCHJYFZSA-N 0 0 439.512 4.668 50 30 IJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1 ZINC000064656807 519062931 /nfs/dbraw/zinc/06/29/31/519062931.db2.gz ZWJDVZHGTUFOSA-LJQANCHMSA-N 0 0 439.558 4.928 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 ZINC000002073661 519092485 /nfs/dbraw/zinc/09/24/85/519092485.db2.gz XLVZQKJKUUUPFD-IBGZPJMESA-N 0 0 442.928 4.990 50 30 IJEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1 ZINC000009666428 519173258 /nfs/dbraw/zinc/17/32/58/519173258.db2.gz MWVDTSWCYGVADW-UHFFFAOYSA-N 0 0 444.564 4.664 50 30 IJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)oc2cc(C)ccc12 ZINC000002645370 519186754 /nfs/dbraw/zinc/18/67/54/519186754.db2.gz TYTONZKZGNIKCQ-UHFFFAOYSA-N 0 0 437.496 4.889 50 30 IJEARN C=CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 ZINC000035655287 519201416 /nfs/dbraw/zinc/20/14/16/519201416.db2.gz NJGFLYNOBGLQQA-UHFFFAOYSA-N 0 0 427.533 4.983 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002629862 519210952 /nfs/dbraw/zinc/21/09/52/519210952.db2.gz KNNOMBRTEBTMRB-ZBFHGGJFSA-N 0 0 443.594 4.691 50 30 IJEARN C=CCn1c(SCC[S@@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000032931563 519235330 /nfs/dbraw/zinc/23/53/30/519235330.db2.gz WTDSBZSWWZKRIP-WNNBVUDTSA-N 0 0 444.647 4.669 50 30 IJEARN C=CCn1c(SCCOc2ccc(Cl)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000013112348 519235518 /nfs/dbraw/zinc/23/55/18/519235518.db2.gz ARSWHJLMOFGGQK-LJQANCHMSA-N 0 0 429.929 4.801 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000013134996 519252205 /nfs/dbraw/zinc/25/22/05/519252205.db2.gz HWTJAQOBXRKNTG-ZDUSSCGKSA-N 0 0 443.569 4.781 50 30 IJEARN C=CCn1c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020604792 519271087 /nfs/dbraw/zinc/27/10/87/519271087.db2.gz YZZLGVDNQRSYAO-UHFFFAOYSA-N 0 0 429.370 4.927 50 30 IJEARN CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000012773443 519482289 /nfs/dbraw/zinc/48/22/89/519482289.db2.gz XPGVFOYMYHDMDJ-QFIPXVFZSA-N 0 0 428.517 4.508 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102401873 519840211 /nfs/dbraw/zinc/84/02/11/519840211.db2.gz IPOKILIXETWYSI-MOBKVPTQSA-N 0 0 446.459 4.933 50 30 IJEARN CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO ZINC000101772322 520005450 /nfs/dbraw/zinc/00/54/50/520005450.db2.gz KXGOCXPKKMVOSB-UHFFFAOYSA-N 0 0 434.658 4.763 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@@H]2c1ccco1 ZINC000021722638 520264316 /nfs/dbraw/zinc/26/43/16/520264316.db2.gz PIFMMJFUVOROKI-JOCHJYFZSA-N 0 0 448.548 4.991 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccnc4)nn3[C@H]2c2ccc(F)cc2)C1 ZINC000018199839 520267634 /nfs/dbraw/zinc/26/76/34/520267634.db2.gz RVUSXMQOUVJFLC-FQEVSTJZSA-N 0 0 435.528 4.763 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008469343 520432507 /nfs/dbraw/zinc/43/25/07/520432507.db2.gz AGCULGAKHCAUSH-QFIPXVFZSA-N 0 0 432.476 4.550 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258330 520538360 /nfs/dbraw/zinc/53/83/60/520538360.db2.gz ZBTYXEXDPUTOGW-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258141 520539343 /nfs/dbraw/zinc/53/93/43/520539343.db2.gz QTMCAOTTYFZNNZ-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(Br)cc1 ZINC000012794447 520651592 /nfs/dbraw/zinc/65/15/92/520651592.db2.gz NCHVELWKVNVXRX-UHFFFAOYSA-N 0 0 425.076 4.701 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCCC)c(OC)c1 ZINC000002055325 520703065 /nfs/dbraw/zinc/70/30/65/520703065.db2.gz AJBRJJHUVAEWGV-QHCPKHFHSA-N 0 0 427.541 4.795 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000010013742 520810997 /nfs/dbraw/zinc/81/09/97/520810997.db2.gz NJZJMONEIQNPEM-HSZRJFAPSA-N 0 0 448.494 4.797 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019536579 520818682 /nfs/dbraw/zinc/81/86/82/520818682.db2.gz SCYPLMJQWVAUAO-FQEVSTJZSA-N 0 0 430.342 4.903 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)o2)cc1 ZINC000012618304 520878589 /nfs/dbraw/zinc/87/85/89/520878589.db2.gz ZLYHIAVWACTZAW-QHCPKHFHSA-N 0 0 431.488 4.808 50 30 IJEARN CCCCSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850252 520977754 /nfs/dbraw/zinc/97/77/54/520977754.db2.gz NKLWCOWSCQCHAU-SFHVURJKSA-N 0 0 427.530 4.737 50 30 IJEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000013423993 521102198 /nfs/dbraw/zinc/10/21/98/521102198.db2.gz WJRHRLXBBMSZJL-YQMDHOPXSA-N 0 0 431.945 4.719 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1cccc(OC)c1 ZINC000001080011 521276794 /nfs/dbraw/zinc/27/67/94/521276794.db2.gz RRQRAMVDZPPYQE-LAUBAEHRSA-N 0 0 433.426 4.946 50 30 IJEARN CCOc1cccc(/C=N/c2ccc(-c3nn4c(nnc4C(F)(F)F)s3)cc2)c1O ZINC000095471418 521316557 /nfs/dbraw/zinc/31/65/57/521316557.db2.gz KAXMVDLAHIEBHT-AUEPDCJTSA-N 0 0 433.415 4.727 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1 ZINC000013286473 521512898 /nfs/dbraw/zinc/51/28/98/521512898.db2.gz XFXMNZFKJKCVGM-BEIQUOEZSA-N 0 0 425.579 4.600 50 30 IJEARN CCN1C=C(C(=O)C=Cc2ccc(Br)cc2)[C@@H](c2ccc(OC)cc2)NC1=O ZINC000012390451 521543876 /nfs/dbraw/zinc/54/38/76/521543876.db2.gz UFASMALKCXKATE-JJMMYFGJSA-N 0 0 441.325 4.710 50 30 IJEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccccc1 ZINC000035170209 521996344 /nfs/dbraw/zinc/99/63/44/521996344.db2.gz SPKPUWRQWMQMHH-HYARGMPZSA-N 0 0 439.518 4.519 50 30 IJEARN COc1cc(CN=Nc2nc(C)cs2)ccc1OC(=O)c1cccc(Br)c1 ZINC000012655499 521997438 /nfs/dbraw/zinc/99/74/38/521997438.db2.gz TWOGQGUTGYXVPK-UFFVCSGVSA-N 0 0 446.326 4.888 50 30 IJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008990473 522169484 /nfs/dbraw/zinc/16/94/84/522169484.db2.gz JGMPWZVKYWJRFY-FDDCHVKYSA-N 0 0 444.487 4.736 50 30 IJEARN CO/N=C\[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008781608 522736944 /nfs/dbraw/zinc/73/69/44/522736944.db2.gz UPJMUANOWZKVRH-RTZMVERDSA-N 0 0 449.743 4.624 50 30 IJEARN COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000628710 522790931 /nfs/dbraw/zinc/79/09/31/522790931.db2.gz LLEUOAPUPUNBQS-UHFFFAOYSA-N 0 0 439.552 4.686 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1C#N ZINC000008914448 522918000 /nfs/dbraw/zinc/91/80/00/522918000.db2.gz FVFCCKOSRFLVPD-AUEPDCJTSA-N 0 0 425.832 4.676 50 30 IJEARN COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)ccc1O ZINC000012889583 522957194 /nfs/dbraw/zinc/95/71/94/522957194.db2.gz FAHNBDJIIUEDEA-LJQANCHMSA-N 0 0 445.515 4.566 50 30 biogenic IJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3)cc1)=C2 ZINC000062001351 523022062 /nfs/dbraw/zinc/02/20/62/523022062.db2.gz NFFDGVCDJCRHFO-UHFFFAOYSA-N 0 0 442.515 4.668 50 30 biogenic IJEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4C(C)C)CC3=O)n2)cc1OC ZINC000018101987 523161208 /nfs/dbraw/zinc/16/12/08/523161208.db2.gz WCFIOFYDWMMGCZ-UHFFFAOYSA-N 0 0 435.549 4.667 50 30 IJEARN COc1ccc(-c2csc(C(C#N)=NNc3ccc(Br)cc3)n2)cc1OC ZINC000013659035 523163383 /nfs/dbraw/zinc/16/33/83/523163383.db2.gz QFLHHDIIUCENPP-IWIPYMOSSA-N 0 0 443.326 4.930 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102731256 523378567 /nfs/dbraw/zinc/37/85/67/523378567.db2.gz RUIAUKSAMPMNPW-MOBKVPTQSA-N 0 0 448.906 4.674 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102876056 523378894 /nfs/dbraw/zinc/37/88/94/523378894.db2.gz FBJALLSSFPCMJB-MOBKVPTQSA-N 0 0 448.906 4.674 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(F)c2)c1C ZINC000032972192 523638427 /nfs/dbraw/zinc/63/84/27/523638427.db2.gz GEBYUAZFMZRIOT-UHFFFAOYSA-N 0 0 425.483 4.505 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 ZINC000012385057 523665531 /nfs/dbraw/zinc/66/55/31/523665531.db2.gz KFPOOBLYEBYBKQ-OPURJYLOSA-N 0 0 441.325 4.680 50 30 IJEARN COc1ccc(C2=NCC(=O)N(Cc3cccc(C#N)c3)c3sc4c(c32)CCCC4)cc1 ZINC000021021823 523875426 /nfs/dbraw/zinc/87/54/26/523875426.db2.gz ITXACKIORPRTHQ-UHFFFAOYSA-N 0 0 441.556 4.891 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000021355867 523903784 /nfs/dbraw/zinc/90/37/84/523903784.db2.gz DZZHUBUAHBYLFD-QHCPKHFHSA-N 0 0 437.515 4.798 50 30 IJEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000005220465 524099755 /nfs/dbraw/zinc/09/97/55/524099755.db2.gz ALBUOWBNLQNWCP-DEOSSOPVSA-N 0 0 447.531 4.945 50 30 biogenic IJEARN Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccccc3Cl)c2)c1 ZINC000003022348 524155653 /nfs/dbraw/zinc/15/56/53/524155653.db2.gz GUCUPRRZKMJQCT-UHFFFAOYSA-N 0 0 432.904 4.902 50 30 IJEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000013319777 524169176 /nfs/dbraw/zinc/16/91/76/524169176.db2.gz NVZGZUOLKNQDPL-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000001185934 524580914 /nfs/dbraw/zinc/58/09/14/524580914.db2.gz MNMCMNJCJXYIIQ-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000012418614 525050460 /nfs/dbraw/zinc/05/04/60/525050460.db2.gz PTDQILIITLDIFM-DHZHZOJOSA-N 0 0 432.911 4.641 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000013656274 525276929 /nfs/dbraw/zinc/27/69/29/525276929.db2.gz IGXGGVSTWPGTID-OPAMFIHVSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)cc1OC ZINC000033321215 525278017 /nfs/dbraw/zinc/27/80/17/525278017.db2.gz HAXQYPBSXHWOJQ-NPMXOYFQSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006015298 525384857 /nfs/dbraw/zinc/38/48/57/525384857.db2.gz ZGRZUUICQJVUFJ-DEOSSOPVSA-N 0 0 446.547 4.947 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c(OC)c1 ZINC000021660495 525438669 /nfs/dbraw/zinc/43/86/69/525438669.db2.gz HBRQNPVFCOIJLO-WNSKOXEYSA-N 0 0 432.476 4.664 50 30 IJEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C ZINC000020551473 525922223 /nfs/dbraw/zinc/92/22/23/525922223.db2.gz WIDBZZGVPKLGQB-MRXNPFEDSA-N 0 0 449.580 4.855 50 30 IJEARN O=C(C1=NN(c2ccccc2)/C(=C2\C(=O)ON=C2c2ccccc2)S1)c1ccccc1 ZINC000008636965 526279378 /nfs/dbraw/zinc/27/93/78/526279378.db2.gz XWDWAQQYAOCWQI-FCDQGJHFSA-N 0 0 425.469 4.609 50 30 IJEARN N#CCCN(C(=O)COC(=O)/C(=C\c1ccc(F)cc1)c1cccs1)c1ccccc1 ZINC000033614410 526449678 /nfs/dbraw/zinc/44/96/78/526449678.db2.gz XPADRKWFPKRWFN-PGMHBOJBSA-N 0 0 434.492 4.918 50 30 IJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 ZINC000012860860 526529098 /nfs/dbraw/zinc/52/90/98/526529098.db2.gz ZIDJIILXICEACS-UHFFFAOYSA-N 0 0 433.558 4.814 50 30 IJEARN N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 ZINC000012934841 526613529 /nfs/dbraw/zinc/61/35/29/526613529.db2.gz UOVMDDWPTZEHCW-SOFGYWHQSA-N 0 0 433.861 4.588 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccc1 ZINC000020503242 526827362 /nfs/dbraw/zinc/82/73/62/526827362.db2.gz AJCBXDBMHWUQKR-SANMLTNESA-N 0 0 427.504 4.576 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1 ZINC000020503240 526827540 /nfs/dbraw/zinc/82/75/40/526827540.db2.gz AJCBXDBMHWUQKR-AREMUKBSSA-N 0 0 427.504 4.576 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCCc1ccccc1 ZINC000021721950 526827636 /nfs/dbraw/zinc/82/76/36/526827636.db2.gz NWRFTIDYKHLPRF-HHHXNRCGSA-N 0 0 441.531 4.619 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccs1 ZINC000020503252 526827765 /nfs/dbraw/zinc/82/77/65/526827765.db2.gz TUCYXGDMSVKZIN-XMMPIXPASA-N 0 0 433.533 4.638 50 30 IJEARN O=C1CCCC2=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@H](c3cccc(O)c3)C12 ZINC000012377951 526967928 /nfs/dbraw/zinc/96/79/28/526967928.db2.gz GOIYLZACWXTRMK-LJQANCHMSA-N 0 0 427.291 4.980 50 30 IJEARN O=C(CSCC(=O)c1ccc(Cl)cc1)Nc1cnc2c(Br)cccn12 ZINC000328593369 527017789 /nfs/dbraw/zinc/01/77/89/527017789.db2.gz HHHYMWNCMYSZAH-UHFFFAOYSA-N 0 0 438.734 4.954 50 30 IJEARN O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192122 527043229 /nfs/dbraw/zinc/04/32/29/527043229.db2.gz FPPYOTMLMPYRQM-GTQIFZCBSA-N 0 0 425.913 4.819 50 30 IJEARN NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681703 527161167 /nfs/dbraw/zinc/16/11/67/527161167.db2.gz IHVFAVFXCUPMEN-UHFFFAOYSA-N 0 0 449.104 4.955 50 30 IJEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1 ZINC000064874091 527205386 /nfs/dbraw/zinc/20/53/86/527205386.db2.gz LVYPDJKIPODQFR-NRFANRHFSA-N 0 0 436.874 4.950 50 30 IJEARN O=c1c(C=NNc2ccccc2)c(Sc2nc3ccccc3s2)nc2ccccn21 ZINC000013590939 527449654 /nfs/dbraw/zinc/44/96/54/527449654.db2.gz DLLQJLWLNJUPCZ-OEAKJJBVSA-N 0 0 429.530 4.901 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccs1 ZINC000018200002 527455792 /nfs/dbraw/zinc/45/57/92/527455792.db2.gz KDNAWTGAAHCLQE-QKKBWIMNSA-N 0 0 429.501 4.778 50 30 IJEARN O=C(C(=NNc1ccc(Cl)cc1)c1nc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000015188176 527592939 /nfs/dbraw/zinc/59/29/39/527592939.db2.gz AYWSTXDLWSKKTE-USHMODERSA-N 0 0 437.286 4.929 50 30 IJEARN O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000009892279 527651836 /nfs/dbraw/zinc/65/18/36/527651836.db2.gz WIFGYCCMPQJFHL-MDJVAVCCSA-N 0 0 445.519 4.980 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)nc1 ZINC000000688608 555541385 /nfs/dbraw/zinc/54/13/85/555541385.db2.gz HLBNSQSVLWUDIC-XMMPIXPASA-N 0 0 444.579 4.699 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000000702446 555543279 /nfs/dbraw/zinc/54/32/79/555543279.db2.gz NIFFMYVWTUORQX-JOCHJYFZSA-N 0 0 449.938 4.822 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000823699 555564538 /nfs/dbraw/zinc/56/45/38/555564538.db2.gz HPKUKLLSCVKVBR-HSZRJFAPSA-N 0 0 439.552 4.794 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000000860896 555572032 /nfs/dbraw/zinc/57/20/32/555572032.db2.gz DOVORDFZKXHGMZ-NRFANRHFSA-N 0 0 434.879 4.917 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 ZINC000001066057 555618329 /nfs/dbraw/zinc/61/83/29/555618329.db2.gz FRFPCUNGVLQVDD-YADARESESA-N 0 0 430.548 4.914 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Br ZINC000001130230 555643959 /nfs/dbraw/zinc/64/39/59/555643959.db2.gz BZPACXPALNCRHD-RNODOKPDSA-N 0 0 442.309 4.577 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000001172886 555667955 /nfs/dbraw/zinc/66/79/55/555667955.db2.gz JCKJHJOBLKJITA-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001201435 555678447 /nfs/dbraw/zinc/67/84/47/555678447.db2.gz SJEPEVSLIHOPME-FDDCHVKYSA-N 0 0 432.476 4.520 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001201431 555678482 /nfs/dbraw/zinc/67/84/82/555678482.db2.gz SJEPEVSLIHOPME-MBSDFSHPSA-N 0 0 432.476 4.520 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C(O)C=Cc1ccccc1 ZINC000001220362 555685748 /nfs/dbraw/zinc/68/57/48/555685748.db2.gz RQDPDDWHELXZBW-WOOPDLCSSA-N 0 0 426.428 4.777 50 30 IJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001436960 555696805 /nfs/dbraw/zinc/69/68/05/555696805.db2.gz AVMMFISRHPOLJP-FQEVSTJZSA-N 0 0 447.447 4.663 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000001444193 555698389 /nfs/dbraw/zinc/69/83/89/555698389.db2.gz CWMIWWYWPNNHFR-NSIFAMOJSA-N 0 0 429.475 4.590 50 30 IJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000001445618 555698797 /nfs/dbraw/zinc/69/87/97/555698797.db2.gz QGYKQIOGFADGJB-NRFANRHFSA-N 0 0 432.407 4.825 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000002055351 555730581 /nfs/dbraw/zinc/73/05/81/555730581.db2.gz IEIIENNKZYCMKA-NRFANRHFSA-N 0 0 427.541 4.651 50 30 IJEARN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1Cl ZINC000002341138 555770112 /nfs/dbraw/zinc/77/01/12/555770112.db2.gz JVTAKUPDKMJHAC-FBCYGCLPSA-N 0 0 428.688 4.984 50 30 IJEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1 ZINC000002530474 555786154 /nfs/dbraw/zinc/78/61/54/555786154.db2.gz LWQQFTAILBKPMP-PCLIKHOPSA-N 0 0 449.532 4.634 50 30 IJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccccc2Cl)c1=O ZINC000034693618 555808059 /nfs/dbraw/zinc/80/80/59/555808059.db2.gz CGRRCZJNQVHZPT-UHFFFAOYSA-N 0 0 448.954 4.534 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002775332 555817528 /nfs/dbraw/zinc/81/75/28/555817528.db2.gz MWUHPVUASZZKHS-NBGIEHNGSA-N 0 0 449.522 4.767 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C ZINC000002776410 555818125 /nfs/dbraw/zinc/81/81/25/555818125.db2.gz NJZDZCSEIGJSNX-JOCHJYFZSA-N 0 0 429.582 4.738 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002784228 555820183 /nfs/dbraw/zinc/82/01/83/555820183.db2.gz JXHJYWNFJCNSKN-QFIPXVFZSA-N 0 0 427.541 4.651 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000003013326 555880351 /nfs/dbraw/zinc/88/03/51/555880351.db2.gz UMNZGPZFQQIKEF-HSZRJFAPSA-N 0 0 446.503 4.942 50 30 IJEARN Cc1ccc(C(C)C)cc1OC(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2 ZINC000003356871 555926678 /nfs/dbraw/zinc/92/66/78/555926678.db2.gz LTZVNKUGZHGOSR-UHFFFAOYSA-N 0 0 431.492 4.886 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000003616503 555941152 /nfs/dbraw/zinc/94/11/52/555941152.db2.gz KUIWOBNIBDXGPN-HJPURHCSSA-N 0 0 441.549 4.591 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006143934 556077833 /nfs/dbraw/zinc/07/78/33/556077833.db2.gz MBEDMSUPYBMYQX-QHCPKHFHSA-N 0 0 428.488 4.567 50 30 IJEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000006351841 556085543 /nfs/dbraw/zinc/08/55/43/556085543.db2.gz HPLNXJCWOLHCMS-QHCPKHFHSA-N 0 0 446.503 4.940 50 30 IJEARN Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002781016 556141928 /nfs/dbraw/zinc/14/19/28/556141928.db2.gz LSYQZOLTECDLJP-SCSAIBSYSA-N 0 0 448.136 4.787 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000008397062 556163889 /nfs/dbraw/zinc/16/38/89/556163889.db2.gz LXWIBGAMFBRGIR-RUZDIDTESA-N 0 0 447.531 4.724 50 30 IJEARN O=C1Nc2ccc(Br)cc2/C1=N\c1ccccc1/N=C/c1coc([N+](=O)[O-])c1 ZINC000003067840 556187493 /nfs/dbraw/zinc/18/74/93/556187493.db2.gz VDFSJVAIKFOTAF-ZVBGSRNCSA-N 0 0 439.225 4.774 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000008739228 556205848 /nfs/dbraw/zinc/20/58/48/556205848.db2.gz UNFGQYCJTQFUFC-QGZVFWFLSA-N 0 0 425.535 4.814 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000008742475 556207448 /nfs/dbraw/zinc/20/74/48/556207448.db2.gz SIAVOOYCTXTOSX-QHCPKHFHSA-N 0 0 428.488 4.649 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C\c2ccccc2Br)c1=O ZINC000097474800 556216719 /nfs/dbraw/zinc/21/67/19/556216719.db2.gz SFNVXOXKZCHRAG-YFHOEESVSA-N 0 0 437.131 4.900 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000008816710 556217972 /nfs/dbraw/zinc/21/79/72/556217972.db2.gz NYOUOYCQZDXQHV-JOCHJYFZSA-N 0 0 427.456 4.646 50 30 IJEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000009108799 556247103 /nfs/dbraw/zinc/24/71/03/556247103.db2.gz LAWSPIYCIORELD-AFUMVMLFSA-N 0 0 434.496 4.843 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl ZINC000009110151 556247344 /nfs/dbraw/zinc/24/73/44/556247344.db2.gz KHDRWOHZYWPXEU-KRWDZBQOSA-N 0 0 432.701 4.867 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1ccco1 ZINC000009483112 556294292 /nfs/dbraw/zinc/29/42/92/556294292.db2.gz LQOOMKLVKHEXAL-RUZDIDTESA-N 0 0 445.519 4.805 50 30 IJEARN CC(=O)Nc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009592386 556301435 /nfs/dbraw/zinc/30/14/35/556301435.db2.gz HJIXWMUMOHBJLH-NRFANRHFSA-N 0 0 442.519 4.737 50 30 IJEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N ZINC000013809964 556311557 /nfs/dbraw/zinc/31/15/57/556311557.db2.gz DBPSOLXCJHKVCD-ILWGZMRPSA-N 0 0 437.638 4.710 50 30 IJEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000013894986 556328578 /nfs/dbraw/zinc/32/85/78/556328578.db2.gz XEGGZQVTWUBGCN-YDZHTSKRSA-N 0 0 425.828 4.922 50 30 IJEARN N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 ZINC000014185943 556385791 /nfs/dbraw/zinc/38/57/91/556385791.db2.gz PETIGPCWKPCDSN-RUZDIDTESA-N 0 0 427.529 4.779 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2cccs2)cc1C ZINC000032828953 556413527 /nfs/dbraw/zinc/41/35/27/556413527.db2.gz COXJTKMFMUOKCP-OAQYLSRUSA-N 0 0 448.573 4.959 50 30 IJEARN CN(C)c1ccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 ZINC000003088281 556519580 /nfs/dbraw/zinc/51/95/80/556519580.db2.gz SNVLAOAKFYWCNH-OEAKJJBVSA-N 0 0 434.408 4.539 50 30 IJEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)cc1 ZINC000015856290 556557620 /nfs/dbraw/zinc/55/76/20/556557620.db2.gz ISMBVCFQNZNCEW-PFONDFGASA-N 0 0 438.480 4.638 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000015961579 556569433 /nfs/dbraw/zinc/56/94/33/556569433.db2.gz KFIOYFNTVQOZBK-OAQYLSRUSA-N 0 0 443.503 4.566 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1c(C)nn(CC)c1C ZINC000032971751 556589517 /nfs/dbraw/zinc/58/95/17/556589517.db2.gz NLCZQPZIHLUIIA-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972839 556591473 /nfs/dbraw/zinc/59/14/73/556591473.db2.gz NZHSHSKYPRJUSS-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(C)c2C)c(C)n1 ZINC000032973020 556591976 /nfs/dbraw/zinc/59/19/76/556591976.db2.gz NCYAOOVLASNBML-UHFFFAOYSA-N 0 0 446.599 4.682 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c(C)nn(CC)c1C ZINC000032973342 556593795 /nfs/dbraw/zinc/59/37/95/556593795.db2.gz TVGCKKJSEYZVIS-UHFFFAOYSA-N 0 0 449.574 4.970 50 30 IJEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984163 556603212 /nfs/dbraw/zinc/60/32/12/556603212.db2.gz SUAPJZDDVBRACY-UHFFFAOYSA-N 0 0 447.512 4.821 50 30 IJEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cc2c(cc1Br)OCO2 ZINC000016449132 556608908 /nfs/dbraw/zinc/60/89/08/556608908.db2.gz VNJONVGWUFINSD-UUASQNMZSA-N 0 0 437.702 4.723 50 30 IJEARN CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997667 556609482 /nfs/dbraw/zinc/60/94/82/556609482.db2.gz UWLMJJPMYJZTPB-QFIPXVFZSA-N 0 0 431.521 4.583 50 30 IJEARN CSc1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 ZINC000016655863 556621054 /nfs/dbraw/zinc/62/10/54/556621054.db2.gz JKYATAFSTCNKAX-UHFFFAOYSA-N 0 0 433.533 4.542 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)n1 ZINC000100648395 556639346 /nfs/dbraw/zinc/63/93/46/556639346.db2.gz RDXVWBMNPAXHBN-UQBPGWFLSA-N 0 0 439.515 4.983 50 30 IJEARN O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097354 556661456 /nfs/dbraw/zinc/66/14/56/556661456.db2.gz UJTHIHCNSPWZIX-TZMCWYRMSA-N 0 0 431.275 4.906 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 ZINC000017198452 556672806 /nfs/dbraw/zinc/67/28/06/556672806.db2.gz ZWORDRTYEPIPMN-NRFANRHFSA-N 0 0 443.565 4.706 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000017198455 556673174 /nfs/dbraw/zinc/67/31/74/556673174.db2.gz ZWORDRTYEPIPMN-OAQYLSRUSA-N 0 0 443.565 4.706 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019228289 556717324 /nfs/dbraw/zinc/71/73/24/556717324.db2.gz QFXJORXBXILPEJ-HSZRJFAPSA-N 0 0 446.503 4.942 50 30 IJEARN COc1ccc(CNC(=S)C(C(=O)c2cc(C)c(C)cc2C)[n+]2cccc(C)c2)cc1 ZINC000003335871 556812882 /nfs/dbraw/zinc/81/28/82/556812882.db2.gz HIFSZCDBRWWTBI-UHFFFAOYSA-O 0 0 433.597 4.945 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019639480 556836867 /nfs/dbraw/zinc/83/68/67/556836867.db2.gz IECHKWUWZOYOMN-IBGZPJMESA-N 0 0 433.932 4.610 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019646093 556840252 /nfs/dbraw/zinc/84/02/52/556840252.db2.gz LHOPGBMTJNPIDZ-CJAUYULYSA-N 0 0 447.531 4.629 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 ZINC000097949546 556840643 /nfs/dbraw/zinc/84/06/43/556840643.db2.gz CBWPUJBOWBPCGX-UHFFFAOYSA-N 0 0 428.602 4.623 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1c(F)cccc1Cl ZINC000097104961 556987657 /nfs/dbraw/zinc/98/76/57/556987657.db2.gz LQRCVQKNSGTJBC-OPAMFIHVSA-N 0 0 432.875 4.816 50 30 IJEARN C=CCn1c(Sc2ncnc3sc(C)c(C)c32)nnc1[C@@H]1COc2ccccc2O1 ZINC000048250632 557051538 /nfs/dbraw/zinc/05/15/38/557051538.db2.gz ITAXKHTYOKIQNC-INIZCTEOSA-N 0 0 437.550 4.749 50 30 IJEARN CCOC(=O)c1sc(NC(=O)/C=C\c2ccc(OC(C)C)c(OC)c2)c(C#N)c1C ZINC000033285787 557063866 /nfs/dbraw/zinc/06/38/66/557063866.db2.gz QZARHTJFLIUTHN-NTMALXAHSA-N 0 0 428.510 4.553 50 30 IJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033291031 557069155 /nfs/dbraw/zinc/06/91/55/557069155.db2.gz RLJWQNNYJVDVRM-RIYZIHGNSA-N 0 0 438.690 4.902 50 30 IJEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)CCC/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000004762408 557092661 /nfs/dbraw/zinc/09/26/61/557092661.db2.gz XFUXWMFNOXVYNL-VQINFILPSA-N 0 0 444.575 4.580 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000017710996 557108881 /nfs/dbraw/zinc/10/88/81/557108881.db2.gz FJJVXFUBMJZINJ-UHFFFAOYSA-N 0 0 438.601 4.510 50 30 IJEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016037280 557142549 /nfs/dbraw/zinc/14/25/49/557142549.db2.gz XKHXPBRDONDDNX-JIMJEQGWSA-N 0 0 431.495 4.979 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2cc(C)c(C)cc2Br)c1C#N ZINC000000713407 557145385 /nfs/dbraw/zinc/14/53/85/557145385.db2.gz NJKAFYVAPSQCKG-UHFFFAOYSA-N 0 0 434.359 4.518 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000016247935 557147986 /nfs/dbraw/zinc/14/79/86/557147986.db2.gz XMXGQVDQQXDHBG-GOTYSUTNSA-N 0 0 431.920 4.934 50 30 IJEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009261480 557184347 /nfs/dbraw/zinc/18/43/47/557184347.db2.gz IKBFOYQRRJOBSB-UHFFFAOYSA-N 0 0 438.940 4.939 50 30 IJEARN COc1ccc(C(=O)C(=CNc2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 ZINC000100862428 557193049 /nfs/dbraw/zinc/19/30/49/557193049.db2.gz PGKCHTYFUDPIEG-GDNBJRDFSA-N 0 0 428.204 4.768 50 30 IJEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100874446 557196727 /nfs/dbraw/zinc/19/67/27/557196727.db2.gz TYMPBSKPKJLHHW-IZHYLOQSSA-N 0 0 448.569 4.700 50 30 IJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3F)nn21 ZINC000096319734 557199447 /nfs/dbraw/zinc/19/94/47/557199447.db2.gz RPXBHCCXDBJMED-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN O=[N+]([O-])c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000025560403 557214818 /nfs/dbraw/zinc/21/48/18/557214818.db2.gz BSMDFSCWLQEZGO-OEAKJJBVSA-N 0 0 428.408 4.802 50 30 IJEARN CCOC(=O)CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000000804130 557218406 /nfs/dbraw/zinc/21/84/06/557218406.db2.gz SSBRIRQFBKLTKZ-UHFFFAOYSA-N 0 0 440.443 4.702 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 ZINC000100132973 557241974 /nfs/dbraw/zinc/24/19/74/557241974.db2.gz ZRSZPQVCDJOBPT-IQGLISFBSA-N 0 0 447.531 4.716 50 30 IJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000100552830 557264250 /nfs/dbraw/zinc/26/42/50/557264250.db2.gz ZKBAZPZQAAALNH-CPJSRVTESA-N 0 0 431.532 4.953 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cc(C)ccc1C ZINC000032973573 557319818 /nfs/dbraw/zinc/31/98/18/557319818.db2.gz KCQMBVUWDQJKII-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102401908 557321028 /nfs/dbraw/zinc/32/10/28/557321028.db2.gz QQEIPOQGYBWRJJ-ZHHPLPSFSA-N 0 0 429.520 4.519 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OCC)Nc1ccccc1-2 ZINC000002878351 557325705 /nfs/dbraw/zinc/32/57/05/557325705.db2.gz TYBNEJOWWIRLMH-IBGZPJMESA-N 0 0 437.481 4.627 50 30 IJEARN Cn1nc(C(F)(F)F)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F ZINC000072308014 557327481 /nfs/dbraw/zinc/32/74/81/557327481.db2.gz VQUQMISENPQJJO-UHFFFAOYSA-N 0 0 438.328 4.973 50 30 IJEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000011690584 557369821 /nfs/dbraw/zinc/36/98/21/557369821.db2.gz LBROHDNNLMMEOF-NJRDNMGOSA-N 0 0 439.581 4.601 50 30 IJEARN CCOC(=O)COc1c(/C=N\c2ccc(Cl)cc2)cc(Br)cc1OC ZINC000100219052 557370456 /nfs/dbraw/zinc/37/04/56/557370456.db2.gz JTNLSOXQLYZOTO-FBHDLOMBSA-N 0 0 426.694 4.804 50 30 IJEARN N#Cc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c43)CC2)cc1 ZINC000023983039 557389726 /nfs/dbraw/zinc/38/97/26/557389726.db2.gz BFZUPUBLFGRZNT-UHFFFAOYSA-N 0 0 429.524 4.691 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 ZINC000102863602 557403489 /nfs/dbraw/zinc/40/34/89/557403489.db2.gz VGOGAANWEATFLC-GHNGSUTGSA-N 0 0 440.546 4.846 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102882912 557408841 /nfs/dbraw/zinc/40/88/41/557408841.db2.gz BNKGMXORMSBJJE-XGALWYBDSA-N 0 0 425.912 4.503 50 30 IJEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(OC)cc2)CC1 ZINC000102992343 557415654 /nfs/dbraw/zinc/41/56/54/557415654.db2.gz MYGGRIMRFWTVCH-UHFFFAOYSA-N 0 0 438.616 4.702 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000103143760 557423306 /nfs/dbraw/zinc/42/33/06/557423306.db2.gz SQAGYTUMVQYGMZ-ZHHPLPSFSA-N 0 0 437.536 4.550 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2)cc1 ZINC000044859070 557538277 /nfs/dbraw/zinc/53/82/77/557538277.db2.gz KIEOYDMJLKCVBO-HSZRJFAPSA-N 0 0 428.492 4.556 50 30 IJEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)cc1OC ZINC000045940530 557549045 /nfs/dbraw/zinc/54/90/45/557549045.db2.gz VNPXHJJRFQXDSY-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002223708 562926435 /nfs/dbraw/zinc/92/64/35/562926435.db2.gz YHHQZLFZISHRPF-LBPRGKRZSA-N 0 0 436.562 4.835 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)c1 ZINC000008666115 562960440 /nfs/dbraw/zinc/96/04/40/562960440.db2.gz FPELRVRVQZJDHZ-BUHFOSPRSA-N 0 0 438.480 4.638 50 30 aggregator IJEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000009235789 562968360 /nfs/dbraw/zinc/96/83/60/562968360.db2.gz KVSORDVLKMXYEE-NTEUORMPSA-N 0 0 433.416 4.727 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009360223 562969604 /nfs/dbraw/zinc/96/96/04/562969604.db2.gz LHBYINKXIPJKGB-JOCHJYFZSA-N 0 0 444.443 4.776 50 30 IJEARN N#Cc1c(NC(=O)COc2ccc3oc(-c4ccco4)cc(=O)c3c2)sc2c1CCCC2 ZINC000000937406 568637859 /nfs/dbraw/zinc/63/78/59/568637859.db2.gz BULGPGOSMUXIAB-UHFFFAOYSA-N 0 0 446.484 4.882 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2C1 ZINC000000951160 568645225 /nfs/dbraw/zinc/64/52/25/568645225.db2.gz QUPFQSDSYJQKRT-AWEZNQCLSA-N 0 0 441.512 4.797 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000001103565 568660201 /nfs/dbraw/zinc/66/02/01/568660201.db2.gz RUVXSMJLRBBBEX-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN CCCCCCCCCCCCNC(=O)c1ccccc1C(=O)OCCN1CCOCC1 ZINC000137032427 568737945 /nfs/dbraw/zinc/73/79/45/568737945.db2.gz KBPXFXMGPGTZGA-UHFFFAOYSA-N 0 0 446.632 4.826 50 30 IJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1 ZINC000263584763 568758669 /nfs/dbraw/zinc/75/86/69/568758669.db2.gz AHCBRKZRFLJYLK-UUMRFZBWSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000100951272 568803553 /nfs/dbraw/zinc/80/35/53/568803553.db2.gz QYCBSLXGZUSVHY-KRWDZBQOSA-N 0 0 445.972 4.876 50 30 IJEARN C=CCn1c(C)nc2c(c1=O)[C@H](c1ccc(Cl)cc1)c1c(=O)oc3ccccc3c1O2 ZINC000008453241 568812878 /nfs/dbraw/zinc/81/28/78/568812878.db2.gz VJKBIRUWSPKWQL-GOSISDBHSA-N 0 0 432.863 4.783 50 30 IJEARN C=CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000009260658 568818245 /nfs/dbraw/zinc/81/82/45/568818245.db2.gz DJGHFJZRBPFFJJ-MHWRWJLKSA-N 0 0 433.689 4.765 50 30 IJEARN Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000011661857 568820625 /nfs/dbraw/zinc/82/06/25/568820625.db2.gz OXUCJHNMPYKWQW-AREMUKBSSA-N 0 0 438.527 4.980 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1OC ZINC000006077070 568821229 /nfs/dbraw/zinc/82/12/29/568821229.db2.gz MISXHGDMBRNGFM-DODZYUBVSA-N 0 0 428.602 4.561 50 30 IJEARN COc1ccccc1NC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2OC)cnn1C ZINC000001498318 568828164 /nfs/dbraw/zinc/82/81/64/568828164.db2.gz KCGLQAFDUVIOAH-AUEPDCJTSA-N 0 0 433.295 4.747 50 30 IJEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)CCC2 ZINC000016792011 568830235 /nfs/dbraw/zinc/83/02/35/568830235.db2.gz UBOZXEOVPXRTCU-GOSISDBHSA-N 0 0 448.592 4.960 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1 ZINC000001035364 568832778 /nfs/dbraw/zinc/83/27/78/568832778.db2.gz GMMWQGMHHMYHIW-OAHLLOKOSA-N 0 0 449.605 4.920 50 30 IJEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1)CCC3 ZINC000001096616 568832787 /nfs/dbraw/zinc/83/27/87/568832787.db2.gz UBFDEOWCOLYHHP-UHFFFAOYSA-N 0 0 449.960 4.656 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O ZINC000001165891 568832908 /nfs/dbraw/zinc/83/29/08/568832908.db2.gz XTHJZTWJLWUZBC-WOJGMQOQSA-N 0 0 431.872 4.736 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O ZINC000001115761 568833146 /nfs/dbraw/zinc/83/31/46/568833146.db2.gz IDVHCVSFDJIYJK-UHFFFAOYSA-N 0 0 433.986 4.953 50 30 IJEARN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCc1ccccc1 ZINC000001121367 568833252 /nfs/dbraw/zinc/83/32/52/568833252.db2.gz VNMKRSAWESSQQY-UHFFFAOYSA-N 0 0 436.581 4.575 50 30 IJEARN C=CCn1c(COc2cccc3ccc(C)nc32)nnc1SCC(=O)c1ccccc1 ZINC000001452061 568833783 /nfs/dbraw/zinc/83/37/83/568833783.db2.gz BDDMXHSLCQABKM-UHFFFAOYSA-N 0 0 430.533 4.875 50 30 IJEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1 ZINC000001447763 568833914 /nfs/dbraw/zinc/83/39/14/568833914.db2.gz POAHPOZFYMDSPC-INIZCTEOSA-N 0 0 440.341 4.864 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001010062 568838154 /nfs/dbraw/zinc/83/81/54/568838154.db2.gz PVORHCXTULLPFG-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CC[NH+](Cc4ccccc4)CC3)c12 ZINC000015799443 568839359 /nfs/dbraw/zinc/83/93/59/568839359.db2.gz KSDUXMOLUFIUIV-UHFFFAOYSA-N 0 0 425.561 4.861 50 30 IJEARN CCOC(=O)CC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000006161575 568848831 /nfs/dbraw/zinc/84/88/31/568848831.db2.gz YJULHDSQNVYLPV-UHFFFAOYSA-N 0 0 446.528 4.910 50 30 IJEARN C=CCOc1ccccc1CN(Cc1nn2c(nc(C)cc2=O)s1)c1ccc(C)c(C)c1 ZINC000023015732 568859258 /nfs/dbraw/zinc/85/92/58/568859258.db2.gz ULCCDYXKDPJTFI-UHFFFAOYSA-N 0 0 446.576 4.848 50 30 IJEARN C=CCN(C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1nc2c(s1)CCCC2 ZINC000023263606 568859435 /nfs/dbraw/zinc/85/94/35/568859435.db2.gz ZXKWQPWASWBTIP-UHFFFAOYSA-N 0 0 441.641 4.654 50 30 IJEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccnc3)sc2c1 ZINC000006281963 568881883 /nfs/dbraw/zinc/88/18/83/568881883.db2.gz XKYNLIMTLDBXFI-HXUWFJFHSA-N 0 0 445.475 4.922 50 30 IJEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000001793019 568907971 /nfs/dbraw/zinc/90/79/71/568907971.db2.gz XJQUCDUXTRNQLD-IPQBESIJSA-N 0 0 429.517 4.595 50 30 IJEARN CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1 ZINC000001896789 568917901 /nfs/dbraw/zinc/91/79/01/568917901.db2.gz GCKLOGOAVCHNCP-UUYOSTAYSA-N 0 0 431.400 4.829 50 30 IJEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169681497 568992262 /nfs/dbraw/zinc/99/22/62/568992262.db2.gz HKIZPQHMPAPCJL-FPOVZHCZSA-N 0 0 449.904 4.529 50 30 IJEARN CC1(C)CC(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c(C(=O)Nc3cccc(C#N)c3)c2C1 ZINC000065000924 569086155 /nfs/dbraw/zinc/08/61/55/569086155.db2.gz OPQIUGCMZPTGSD-UHFFFAOYSA-N 0 0 445.906 4.770 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000010217203 569153270 /nfs/dbraw/zinc/15/32/70/569153270.db2.gz HBXUSHRNQSSOCL-UHFFFAOYSA-N 0 0 448.577 4.602 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2C1 ZINC000010219076 569153607 /nfs/dbraw/zinc/15/36/07/569153607.db2.gz MBYKGPGVIQOZCC-ZDUSSCGKSA-N 0 0 436.986 4.591 50 30 IJEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@@H]2C[C@H](O)c2cccs2)c1 ZINC000089814019 569165087 /nfs/dbraw/zinc/16/50/87/569165087.db2.gz NELJGZPOFNLHOD-GGAORHGYSA-N 0 0 432.545 4.927 50 30 IJEARN CCOc1cc(Br)c(CC(=O)Nc2c(C#N)ccc(F)c2F)cc1OCC ZINC000089988867 569170059 /nfs/dbraw/zinc/17/00/59/569170059.db2.gz KXOBEAZHANQBCD-UHFFFAOYSA-N 0 0 439.256 4.578 50 30 IJEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nnc1C1CC1 ZINC000017096660 569172944 /nfs/dbraw/zinc/17/29/44/569172944.db2.gz FMIATYFAMQAUEY-UHFFFAOYSA-N 0 0 429.615 4.888 50 30 IJEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000017098071 569174057 /nfs/dbraw/zinc/17/40/57/569174057.db2.gz DZXNRDBBESQKPT-JOCHJYFZSA-N 0 0 432.549 4.991 50 30 IJEARN O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F ZINC000002191526 569190519 /nfs/dbraw/zinc/19/05/19/569190519.db2.gz SPWMJVWQLQIDSW-AWEZNQCLSA-N 0 0 442.262 4.799 50 30 IJEARN CCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002206366 569193495 /nfs/dbraw/zinc/19/34/95/569193495.db2.gz QCTOPSSUQXOHEA-VAWYXSNFSA-N 0 0 440.463 4.816 50 30 IJEARN NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c2ccccc21 ZINC000252605617 569194427 /nfs/dbraw/zinc/19/44/27/569194427.db2.gz GKRYDDVKKYVKLO-NDMCFCFYSA-N 0 0 444.560 4.673 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252606842 569194528 /nfs/dbraw/zinc/19/45/28/569194528.db2.gz GWEUAOVDDMRLAS-QGZVFWFLSA-N 0 0 435.471 4.994 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC)c(OC)c3)C(=O)N2C)cc1 ZINC000252608686 569195379 /nfs/dbraw/zinc/19/53/79/569195379.db2.gz HMVSIQGQZMLRNC-KWKLDLJFSA-N 0 0 440.521 4.504 50 30 IJEARN CC(=O)Nc1ccc(/C=C2/SC(=NC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000252611340 569197278 /nfs/dbraw/zinc/19/72/78/569197278.db2.gz IJBPMOOSRXVMAO-OORCVBGGSA-N 0 0 441.512 4.962 50 30 IJEARN CCOc1ccc(N=C2S/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000252631371 569204478 /nfs/dbraw/zinc/20/44/78/569204478.db2.gz VKDVFVVOMACYGO-ZOAXWHFDSA-N 0 0 442.537 4.735 50 30 IJEARN CN(Cc1cc(Br)ccc1F)C(=O)NCCSCc1ccccc1C#N ZINC000195733347 569205576 /nfs/dbraw/zinc/20/55/76/569205576.db2.gz LBFDZOHCTGNOIK-UHFFFAOYSA-N 0 0 436.350 4.535 50 30 IJEARN CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000252637228 569208223 /nfs/dbraw/zinc/20/82/23/569208223.db2.gz XQIWUACARSMTOD-GLZVZYKUSA-N 0 0 432.299 4.981 50 30 IJEARN CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(I)cc1 ZINC000002280664 569263087 /nfs/dbraw/zinc/26/30/87/569263087.db2.gz ISYJEDRROGPOAJ-RGVLZGJSSA-N 0 0 432.217 4.622 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C#N)cc3)n2)cc1 ZINC000000646616 569284956 /nfs/dbraw/zinc/28/49/56/569284956.db2.gz OVZITTFMYNVOBH-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2ccccc2o1 ZINC000009306071 569295198 /nfs/dbraw/zinc/29/51/98/569295198.db2.gz YJGRBKLXDRDCHQ-UHFFFAOYSA-N 0 0 449.561 4.771 50 30 IJEARN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000013387902 569315319 /nfs/dbraw/zinc/31/53/19/569315319.db2.gz WYIAYQMXECAGGE-PKOBYXMFSA-N 0 0 425.414 4.976 50 30 IJEARN Cn1c2cc(O)c(NC(=O)c3ccccc3SCc3cccs3)cc2n(C)c1=O ZINC000328593951 569317413 /nfs/dbraw/zinc/31/74/13/569317413.db2.gz DBLPITAEUQGQPQ-UHFFFAOYSA-N 0 0 425.535 4.573 50 30 IJEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc21 ZINC000019820185 569330060 /nfs/dbraw/zinc/33/00/60/569330060.db2.gz COPVMJZENBZKPE-UHFFFAOYSA-N 0 0 425.897 4.627 50 30 IJEARN COc1cc(C)c(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C ZINC000020111962 569334549 /nfs/dbraw/zinc/33/45/49/569334549.db2.gz OXULUIQMTVJPRG-CQQBXOTJSA-N 0 0 437.536 4.559 50 30 biogenic IJEARN CCOC(=O)[C@@H]1C(=O)Nc2sc3c(nc(N)c(C#N)c3C)c2[C@H]1c1ccccc1Cl ZINC000020170894 569354014 /nfs/dbraw/zinc/35/40/14/569354014.db2.gz XEEKZGOZUKLYQI-HIFRSBDPSA-N 0 0 440.912 4.625 50 30 IJEARN CCOc1cc(Br)c(CC(=O)Nc2cc(C#N)ccc2Cl)cc1OCC ZINC000095410210 569365155 /nfs/dbraw/zinc/36/51/55/569365155.db2.gz PWURKBHWHOKGLO-UHFFFAOYSA-N 0 0 437.721 4.953 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)N1CCCCCC1 ZINC000002627869 569411868 /nfs/dbraw/zinc/41/18/68/569411868.db2.gz BBTVQQBERQWDJX-UHFFFAOYSA-N 0 0 439.606 4.806 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1 ZINC000002630576 569412352 /nfs/dbraw/zinc/41/23/52/569412352.db2.gz RDSMCDCNZKJAJL-CQSZACIVSA-N 0 0 437.594 4.754 50 30 IJEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc2c(c1)OCO2 ZINC000215722554 569414132 /nfs/dbraw/zinc/41/41/32/569414132.db2.gz DRFRFCNPRROIJL-BHGWPJFGSA-N 0 0 425.897 4.945 50 30 IJEARN N#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(F)c1 ZINC000002843270 569423280 /nfs/dbraw/zinc/42/32/80/569423280.db2.gz GRGARCRKZOACLH-UHFFFAOYSA-N 0 0 448.504 4.806 50 30 IJEARN N#Cc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c(F)c1 ZINC000002849859 569423350 /nfs/dbraw/zinc/42/33/50/569423350.db2.gz LLPRDXJNNKUFFW-UHFFFAOYSA-N 0 0 434.130 4.573 50 30 IJEARN CCc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(C)c2)C1=O ZINC000003041510 569438491 /nfs/dbraw/zinc/43/84/91/569438491.db2.gz UUQGINIAXMPOPZ-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN O=C(NOC(=O)c1ccccc1Br)c1sc2cc(F)ccc2c1Cl ZINC000003229611 569442221 /nfs/dbraw/zinc/44/22/21/569442221.db2.gz FMZIPJBSXJADIH-UHFFFAOYSA-N 0 0 428.666 4.958 50 30 IJEARN COc1ccccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000003440569 569451205 /nfs/dbraw/zinc/45/12/05/569451205.db2.gz LJTUKTAYPGUPHQ-UHFFFAOYSA-N 0 0 446.450 4.981 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)c1 ZINC000003567186 569454115 /nfs/dbraw/zinc/45/41/15/569454115.db2.gz YBJAJUIGLFCFAF-UHFFFAOYSA-N 0 0 436.533 4.637 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3)CC(=O)O4)C2=O)cc1 ZINC000217922095 569454977 /nfs/dbraw/zinc/45/49/77/569454977.db2.gz OQJUQAVLPBUBCN-ZWAQGKOVSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN COc1cc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000066437815 569462190 /nfs/dbraw/zinc/46/21/90/569462190.db2.gz UWXBVRCZSIHSPD-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000008818060 569476956 /nfs/dbraw/zinc/47/69/56/569476956.db2.gz VFGWHENOCKAKLV-HXUWFJFHSA-N 0 0 446.484 4.989 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 ZINC000008845988 569478932 /nfs/dbraw/zinc/47/89/32/569478932.db2.gz KCYVQNJVRCPHOS-HSZRJFAPSA-N 0 0 442.446 4.950 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OCC)cc1OC ZINC000008872512 569480940 /nfs/dbraw/zinc/48/09/40/569480940.db2.gz BAYXRGPSKYDMSZ-QNGOZBTKSA-N 0 0 449.503 4.536 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008894861 569483687 /nfs/dbraw/zinc/48/36/87/569483687.db2.gz MIAOXCWECSYADS-QFIPXVFZSA-N 0 0 430.460 4.639 50 30 IJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc(OC)c1OC ZINC000008917785 569486075 /nfs/dbraw/zinc/48/60/75/569486075.db2.gz ZZZAZTGVGVTRTO-NHDPSOOVSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN C=CCN1c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2OCC(C)(C)C1=O ZINC000008958795 569490250 /nfs/dbraw/zinc/49/02/50/569490250.db2.gz UZCAWBNLACWXFN-UHFFFAOYSA-N 0 0 449.334 4.949 50 30 IJEARN Cc1cc(Cl)ccc1OCCCC(=O)C=C1NCCc2cc3c(cc21)OCCCO3 ZINC000008971541 569492747 /nfs/dbraw/zinc/49/27/47/569492747.db2.gz OEQZWRJUGMSYGI-STZFKDTASA-N 0 0 427.928 4.725 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009019775 569496923 /nfs/dbraw/zinc/49/69/23/569496923.db2.gz DWIRDYQOZJDEMO-FYYLOGMGSA-N 0 0 449.547 4.750 50 30 IJEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccco1 ZINC000009042009 569497668 /nfs/dbraw/zinc/49/76/68/569497668.db2.gz XJEWCQIKYHTNSE-FQEVSTJZSA-N 0 0 442.475 4.560 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009046796 569498409 /nfs/dbraw/zinc/49/84/09/569498409.db2.gz YYSSWXUPMOZIIY-PZJWPPBQSA-N 0 0 425.912 4.660 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009243330 569514858 /nfs/dbraw/zinc/51/48/58/569514858.db2.gz XGCKEIQFNXBTDG-LJQANCHMSA-N 0 0 435.277 4.627 50 30 IJEARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N ZINC000009296197 569520413 /nfs/dbraw/zinc/52/04/13/569520413.db2.gz RCOFUPJSPBJMOV-JCMHNJIXSA-N 0 0 425.513 4.742 50 30 IJEARN N#CCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1ccccc1 ZINC000009317703 569522333 /nfs/dbraw/zinc/52/23/33/569522333.db2.gz XSHHTSMXADXLOH-UHFFFAOYSA-N 0 0 430.555 4.841 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009334523 569523158 /nfs/dbraw/zinc/52/31/58/569523158.db2.gz JJPBAGLKFLWJEH-KRWDZBQOSA-N 0 0 426.519 4.613 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009357363 569525603 /nfs/dbraw/zinc/52/56/03/569525603.db2.gz YLQBBGBORWYPKQ-QFIPXVFZSA-N 0 0 444.443 4.695 50 30 IJEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000009375852 569527299 /nfs/dbraw/zinc/52/72/99/569527299.db2.gz BOFYZASYJVWRAO-UHFFFAOYSA-N 0 0 440.528 4.924 50 30 IJEARN Cc1c(C#N)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390682 569528695 /nfs/dbraw/zinc/52/86/95/569528695.db2.gz RUABKKOZZJZTBK-SOFGYWHQSA-N 0 0 447.472 4.808 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1ccccc1F ZINC000009419173 569532491 /nfs/dbraw/zinc/53/24/91/569532491.db2.gz FVPCVRCEDBEGCZ-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000009420740 569532707 /nfs/dbraw/zinc/53/27/07/569532707.db2.gz YCUCWFQXDLNNKL-ZDLGFXPLSA-N 0 0 431.282 4.786 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009427757 569533446 /nfs/dbraw/zinc/53/34/46/569533446.db2.gz IYIKTKKXSCCPAH-HSZRJFAPSA-N 0 0 445.471 4.582 50 30 IJEARN CCOC(=O)c1ccc(/N=C/c2ccccc2OC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000009434044 569534707 /nfs/dbraw/zinc/53/47/07/569534707.db2.gz ZPKLVQYVWVGVJS-JVWAILMASA-N 0 0 441.439 4.940 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009462218 569537211 /nfs/dbraw/zinc/53/72/11/569537211.db2.gz NVYXJAPXJANLSL-QHCPKHFHSA-N 0 0 444.487 4.662 50 30 IJEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009465861 569538080 /nfs/dbraw/zinc/53/80/80/569538080.db2.gz MBBUGILIGJNBMP-OAQYLSRUSA-N 0 0 437.839 4.887 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000009471336 569538949 /nfs/dbraw/zinc/53/89/49/569538949.db2.gz FRNYKUOZPMHZRM-OAQYLSRUSA-N 0 0 434.879 4.835 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1cccc(Cl)c1 ZINC000009485859 569539578 /nfs/dbraw/zinc/53/95/78/569539578.db2.gz GEHSJSAEJITCGL-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN N#Cc1cccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 ZINC000009496273 569541237 /nfs/dbraw/zinc/54/12/37/569541237.db2.gz AYDJLQMRTAQVRF-UHFFFAOYSA-N 0 0 426.501 4.886 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1 ZINC000009597409 569550906 /nfs/dbraw/zinc/55/09/06/569550906.db2.gz VKLXYVVXKUOSHB-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc(Br)c1 ZINC000009638306 569554981 /nfs/dbraw/zinc/55/49/81/569554981.db2.gz ZDWFGMROGLBECY-UHFFFAOYSA-N 0 0 445.276 4.554 50 30 IJEARN N#CCCn1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c2ccccc21 ZINC000009672710 569558844 /nfs/dbraw/zinc/55/88/44/569558844.db2.gz RLSOMUORZGFXPI-UHFFFAOYSA-N 0 0 427.533 4.988 50 30 IJEARN C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726759 569563940 /nfs/dbraw/zinc/56/39/40/569563940.db2.gz WDPDJJWVKHFVCH-LBPRGKRZSA-N 0 0 427.599 4.812 50 30 IJEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](C(C)(C)C)CC4)C2=O)cc1 ZINC000009779315 569567410 /nfs/dbraw/zinc/56/74/10/569567410.db2.gz JIRQRVYPWDZGMF-WIYYLYMNSA-N 0 0 433.577 4.837 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000009861144 569571957 /nfs/dbraw/zinc/57/19/57/569571957.db2.gz NKCJGFFFGJNGCZ-FQEVSTJZSA-N 0 0 428.319 4.995 50 30 IJEARN C=CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccccc1OC ZINC000009952837 569574651 /nfs/dbraw/zinc/57/46/51/569574651.db2.gz SHGAHVDNZHAIAT-UHFFFAOYSA-N 0 0 429.929 4.857 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O ZINC000012342658 518265247 /nfs/dbraw/zinc/26/52/47/518265247.db2.gz STEVWDHDXXJPBT-WOJGMQOQSA-N 0 0 446.297 4.837 50 30 IJEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000000843984 518609107 /nfs/dbraw/zinc/60/91/07/518609107.db2.gz WIPJLCRTDSPICK-MFOYZWKCSA-N 0 0 446.272 4.896 50 30 IJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(C)c12 ZINC000012896984 518611835 /nfs/dbraw/zinc/61/18/35/518611835.db2.gz DXUFJCFPSSCIHG-UHFFFAOYSA-N 0 0 445.471 4.652 50 30 biogenic IJEARN C=CCN(C(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2)c1ccccc1 ZINC000065000156 518737517 /nfs/dbraw/zinc/73/75/17/518737517.db2.gz LLKMYURMQSILGH-UHFFFAOYSA-N 0 0 444.506 4.965 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036045091 518758661 /nfs/dbraw/zinc/75/86/61/518758661.db2.gz GSRHYWOOBSTSCU-UHFFFAOYSA-N 0 0 449.530 4.613 50 30 IJEARN C=CCN(Cc1coc(-c2cccs2)n1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000021283444 518795096 /nfs/dbraw/zinc/79/50/96/518795096.db2.gz DNUKMXVGXJHZBB-UHFFFAOYSA-N 0 0 428.457 4.799 50 30 IJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(Br)ccc4c3C)cc21 ZINC000032593366 518835025 /nfs/dbraw/zinc/83/50/25/518835025.db2.gz JDRXHYDROBSACR-UHFFFAOYSA-N 0 0 441.281 4.667 50 30 IJEARN C=CCOc1ccc(/C=C/C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1OC ZINC000036333366 519011281 /nfs/dbraw/zinc/01/12/81/519011281.db2.gz UQAOFEMIVLRQJH-ZAHGZRRWSA-N 0 0 437.565 4.760 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1 ZINC000064656738 519048895 /nfs/dbraw/zinc/04/88/95/519048895.db2.gz QJIXBPZKALDSNO-LJQANCHMSA-N 0 0 439.558 4.928 50 30 IJEARN C=CCOc1ccccc1/C=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000012363633 519065480 /nfs/dbraw/zinc/06/54/80/519065480.db2.gz PAWZENYVGNCUHZ-XLNRJJMWSA-N 0 0 425.444 4.994 50 30 IJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21 ZINC000064656522 519073401 /nfs/dbraw/zinc/07/34/01/519073401.db2.gz IBWRBPUNPWKMDL-KRWDZBQOSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCSc1nnc(CSc2nc3ccccc3c(=O)n2CC=C)n1-c1ccccc1 ZINC000002129169 519086125 /nfs/dbraw/zinc/08/61/25/519086125.db2.gz QAVOFSDIDGZLHD-UHFFFAOYSA-N 0 0 447.589 4.734 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000009308015 519189517 /nfs/dbraw/zinc/18/95/17/519189517.db2.gz SYCRQXRDCFIOSH-UHFFFAOYSA-N 0 0 432.908 4.566 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002194977 519194082 /nfs/dbraw/zinc/19/40/82/519194082.db2.gz JFRPSPDTFSTUMA-UHFFFAOYSA-N 0 0 438.500 4.866 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)nnc1C1CC1 ZINC000021273877 519208942 /nfs/dbraw/zinc/20/89/42/519208942.db2.gz KFNQKLLAMDQZQR-NRFANRHFSA-N 0 0 438.984 4.993 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000002372127 519217316 /nfs/dbraw/zinc/21/73/16/519217316.db2.gz USUMYMQWAWUMSA-UHFFFAOYSA-N 0 0 437.949 4.784 50 30 IJEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000002216336 519234068 /nfs/dbraw/zinc/23/40/68/519234068.db2.gz AWNXCMGFMHEDNW-GOSISDBHSA-N 0 0 440.590 4.716 50 30 IJEARN C=CCn1c(SCc2nnc(-c3cc4c(s3)CCCC4)o2)nnc1-c1ccncc1 ZINC000012974420 519248929 /nfs/dbraw/zinc/24/89/29/519248929.db2.gz CMBNFSBEVVKRJJ-UHFFFAOYSA-N 0 0 436.566 4.809 50 30 IJEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O ZINC000011149165 519253883 /nfs/dbraw/zinc/25/38/83/519253883.db2.gz RWIVUBWQKLKZAG-INIZCTEOSA-N 0 0 431.558 4.909 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000009512894 519257005 /nfs/dbraw/zinc/25/70/05/519257005.db2.gz XZBCEHMBRQPLAO-UTKZUKDTSA-N 0 0 448.592 4.814 50 30 IJEARN CCCCCC(C=Nn1c(=O)[nH]c2c3cc(OC)ccc3[nH]c2c1=O)=Cc1ccccc1 ZINC000002281019 519921074 /nfs/dbraw/zinc/92/10/74/519921074.db2.gz NHDIHNHRYHQRHE-LZLXZGHVSA-N 0 0 430.508 4.678 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002926671 519974233 /nfs/dbraw/zinc/97/42/33/519974233.db2.gz GNBKZYAHUKYSDK-KBMIEXCESA-N 0 0 449.522 4.767 50 30 IJEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@@H]1N1CCOCC1 ZINC000015861709 520244627 /nfs/dbraw/zinc/24/46/27/520244627.db2.gz XVZRZSOZALFLCW-YXQVCNHYSA-N 0 0 438.984 4.816 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009353848 520432772 /nfs/dbraw/zinc/43/27/72/520432772.db2.gz LQVKOKGJLPCSSW-QHCPKHFHSA-N 0 0 446.478 4.788 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036301378 520535640 /nfs/dbraw/zinc/53/56/40/520535640.db2.gz JHUANZYHVJULGD-CPNJWEJPSA-N 0 0 425.506 4.643 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258302 520539182 /nfs/dbraw/zinc/53/91/82/520539182.db2.gz JXUBZDNWDADAAY-WOJGMQOQSA-N 0 0 445.924 4.901 50 30 IJEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002251819 520681399 /nfs/dbraw/zinc/68/13/99/520681399.db2.gz YFTFQCRYLPHBST-MUFRIFMGSA-N 0 0 442.567 4.876 50 30 IJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)ccc1O ZINC000021349680 520787397 /nfs/dbraw/zinc/78/73/97/520787397.db2.gz PZJBSGHRXXQJNY-CMJOXMDJSA-N 0 0 432.476 4.751 50 30 IJEARN CCCCOc1ccc(CNC(=S)N/N=C/c2cccc(OC)c2OC)cc1Cl ZINC000002282008 520877669 /nfs/dbraw/zinc/87/76/69/520877669.db2.gz VVCFFICHRRJHTA-ZVHZXABRSA-N 0 0 435.977 4.534 50 30 IJEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O ZINC000004889147 520896300 /nfs/dbraw/zinc/89/63/00/520896300.db2.gz YWKPFGGYDKUEGK-HVAUEGPVSA-N 0 0 425.554 4.646 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006196394 521265851 /nfs/dbraw/zinc/26/58/51/521265851.db2.gz OFFPDCGJKUQLPN-DEOSSOPVSA-N 0 0 432.520 4.701 50 30 IJEARN CCOC(=O)c1cc(C(F)(F)F)sc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1 ZINC000328595028 521431250 /nfs/dbraw/zinc/43/12/50/521431250.db2.gz IWAJKKJJHUFMEI-UHFFFAOYSA-N 0 0 447.431 4.800 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)cc1O ZINC000013286483 521513018 /nfs/dbraw/zinc/51/30/18/521513018.db2.gz BLZPHAJBLNKRBV-QHQVFXOCSA-N 0 0 427.551 4.703 50 30 IJEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000012464236 521522653 /nfs/dbraw/zinc/52/26/53/521522653.db2.gz SJTBBFFXPNZHJD-NMLDKSGZSA-N 0 0 439.434 4.825 50 30 IJEARN CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000009679113 521590292 /nfs/dbraw/zinc/59/02/92/521590292.db2.gz QVCBBPSWDMDKIL-CJAUYULYSA-N 0 0 447.531 4.629 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(F)c2)c(C)n1 ZINC000032973041 521650316 /nfs/dbraw/zinc/65/03/16/521650316.db2.gz ZHVYGIPRZHZEFY-UHFFFAOYSA-N 0 0 425.483 4.586 50 30 IJEARN COc1cc(/C=C/C(=O)c2c(C)nn3c4ccccc4n(C)c23)cc(OC)c1OC(F)F ZINC000009716710 521938549 /nfs/dbraw/zinc/93/85/49/521938549.db2.gz MOFNSOBICQTGBE-MDZDMXLPSA-N 0 0 441.434 4.649 50 30 IJEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000021660399 522833276 /nfs/dbraw/zinc/83/32/76/522833276.db2.gz SVGYHWGMEHXASE-VOIUYBSRSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc(-c2nnc(S[C@@H](C#N)Cc3ccc(C)cc3)n2C[C@H]2CCCO2)cc1 ZINC000013016482 523265920 /nfs/dbraw/zinc/26/59/20/523265920.db2.gz RTRGFLLDFZINMG-FGZHOGPDSA-N 0 0 434.565 4.668 50 30 IJEARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCCCC(C)(C)C#N ZINC000083839998 523268919 /nfs/dbraw/zinc/26/89/19/523268919.db2.gz UFGAEYBXCZEMND-UHFFFAOYSA-N 0 0 434.631 4.653 50 30 IJEARN COc1ccc(N=C2NC(=O)SC2=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000000942198 523470841 /nfs/dbraw/zinc/47/08/41/523470841.db2.gz BRWKFSYXXJEKLA-CCEZHUSRSA-N 0 0 430.283 4.512 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000009471341 523570529 /nfs/dbraw/zinc/57/05/29/523570529.db2.gz FRNYKUOZPMHZRM-NRFANRHFSA-N 0 0 434.879 4.835 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000021355804 523903751 /nfs/dbraw/zinc/90/37/51/523903751.db2.gz XJIQGGGIXZQTBV-DEOSSOPVSA-N 0 0 433.552 4.967 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321110 524188003 /nfs/dbraw/zinc/18/80/03/524188003.db2.gz IFPHRLBMSAHOFG-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000016916881 524523682 /nfs/dbraw/zinc/52/36/82/524523682.db2.gz VARMMZSQFVVUGX-MONKAWABSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1 ZINC000020575842 524529900 /nfs/dbraw/zinc/52/99/00/524529900.db2.gz DZXRWIGKHJHMBM-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cc(Cl)ccc3Cl)S2)cc1 ZINC000096736624 524610729 /nfs/dbraw/zinc/61/07/29/524610729.db2.gz PNNHVUIVGWFGBS-IHIJCHFRSA-N 0 0 438.336 4.592 50 30 IJEARN COc1ccc(NC(=O)c2c(/N=C/c3cc(Cl)cc(Cl)c3OC)cnn2C)cc1 ZINC000000825432 524620072 /nfs/dbraw/zinc/62/00/72/524620072.db2.gz DZWUQQLLQKZDHD-AUEPDCJTSA-N 0 0 433.295 4.747 50 30 IJEARN COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(F)cc1Cl ZINC000013858373 524854063 /nfs/dbraw/zinc/85/40/63/524854063.db2.gz BDXFWJAVVOJRBQ-UHFFFAOYSA-N 0 0 447.825 4.704 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000626612 525217554 /nfs/dbraw/zinc/21/75/54/525217554.db2.gz VFWGDYIJAXYPDF-HSZRJFAPSA-N 0 0 425.525 4.548 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000003041278 525265120 /nfs/dbraw/zinc/26/51/20/525265120.db2.gz XOFTVRYZSJBRQI-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000013519261 525396096 /nfs/dbraw/zinc/39/60/96/525396096.db2.gz RLLVVEPPUYDGQZ-WBVHZDCISA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000013519251 525396777 /nfs/dbraw/zinc/39/67/77/525396777.db2.gz RLLVVEPPUYDGQZ-NVXWUHKLSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000021660447 525401475 /nfs/dbraw/zinc/40/14/75/525401475.db2.gz HYFKXXIEEHQBRC-GYCJOSAFSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5Cl)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000013574674 525440671 /nfs/dbraw/zinc/44/06/71/525440671.db2.gz YCCAOZZFNNRGCX-HXUWFJFHSA-N 0 0 446.894 4.841 50 30 IJEARN Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000010213033 525509150 /nfs/dbraw/zinc/50/91/50/525509150.db2.gz OLFZSNNVTYNGDV-UHFFFAOYSA-N 0 0 427.504 4.710 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1 ZINC000032828967 525628337 /nfs/dbraw/zinc/62/83/37/525628337.db2.gz AOZYDOWUPCGTMU-QFIPXVFZSA-N 0 0 446.507 4.728 50 30 IJEARN Cc1c(C)n(-c2cc(C)ccn2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009344483 525677588 /nfs/dbraw/zinc/67/75/88/525677588.db2.gz CHLGXPJZFSHBPQ-LUOAPIJWSA-N 0 0 445.914 4.593 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000013130956 525790075 /nfs/dbraw/zinc/79/00/75/525790075.db2.gz AHXPDTWKSROQHD-GOSISDBHSA-N 0 0 442.265 4.722 50 30 IJEARN Cc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3/N=C/c3cccc(C)c3)c2=O)cc1 ZINC000002399692 525916398 /nfs/dbraw/zinc/91/63/98/525916398.db2.gz ZQJRQQIXUSXKGR-WKULSOCRSA-N 0 0 444.498 4.783 50 30 IJEARN Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000012418610 526117387 /nfs/dbraw/zinc/11/73/87/526117387.db2.gz OHUADVKJYGBXON-IZZDOVSWSA-N 0 0 432.911 4.641 50 30 IJEARN O=C([O-])c1ccc(NC(NCc2ccccc2)=[NH+]CCOC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065302145 526372581 /nfs/dbraw/zinc/37/25/81/526372581.db2.gz FICJMCARIKZXBB-UHFFFAOYSA-N 0 0 447.579 4.928 50 30 IJEARN O=C(Oc1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl ZINC000037258162 526444564 /nfs/dbraw/zinc/44/45/64/526444564.db2.gz OQLNGCUTLZZJEV-QRVIBDJDSA-N 0 0 449.315 4.525 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1F ZINC000009637409 526452073 /nfs/dbraw/zinc/45/20/73/526452073.db2.gz XGDJROVCEKELGW-UHFFFAOYSA-N 0 0 427.530 4.520 50 30 IJEARN N#CCCSc1ccccc1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 ZINC000095953584 526463743 /nfs/dbraw/zinc/46/37/43/526463743.db2.gz ZTJJSORRBHFMMB-UHFFFAOYSA-N 0 0 426.519 4.512 50 30 IJEARN N#Cc1ccccc1NC(=O)CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000012552725 526742584 /nfs/dbraw/zinc/74/25/84/526742584.db2.gz HHGNYQUMWSGZNJ-UHFFFAOYSA-N 0 0 438.409 4.880 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccc(F)c1 ZINC000021722718 526827473 /nfs/dbraw/zinc/82/74/73/526827473.db2.gz CFVHJMSAAQLLTI-AREMUKBSSA-N 0 0 445.494 4.715 50 30 IJEARN O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000022918497 526949642 /nfs/dbraw/zinc/94/96/42/526949642.db2.gz NKTYLOOORIKWTM-FVDSYPCUSA-N 0 0 444.966 4.583 50 30 IJEARN O=C1CS/C(=N\c2ccc(Br)cc2)N1c1ccc(Br)cc1 ZINC000101063638 527015275 /nfs/dbraw/zinc/01/52/75/527015275.db2.gz HQMWNCPUQKKBKD-SDXDJHTJSA-N 0 0 426.133 4.979 50 30 IJEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(Br)s1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000012349374 527024834 /nfs/dbraw/zinc/02/48/34/527024834.db2.gz NAKMJODDCGYMEX-AYVTZFPOSA-N 0 0 448.367 4.959 50 30 IJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000012562071 527043420 /nfs/dbraw/zinc/04/34/20/527043420.db2.gz OOLCNRYONYQPOM-AWEZNQCLSA-N 0 0 429.261 4.930 50 30 IJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccccc1F ZINC000020575850 527138958 /nfs/dbraw/zinc/13/89/58/527138958.db2.gz JYBYFSLXAISCTD-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1Cl ZINC000064874101 527205274 /nfs/dbraw/zinc/20/52/74/527205274.db2.gz SPEVFSKIKWLBEB-OAQYLSRUSA-N 0 0 436.874 4.950 50 30 IJEARN O=[N+]([O-])c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000004528458 527359202 /nfs/dbraw/zinc/35/92/02/527359202.db2.gz BMAVGTXPGDDUDO-YDZHTSKRSA-N 0 0 444.407 4.507 50 30 IJEARN O=C(N/C=N/OCc1c(Cl)cccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000008762687 527434205 /nfs/dbraw/zinc/43/42/05/527434205.db2.gz SIGFYUVRULMMNT-UHFFFAOYSA-N 0 0 435.094 4.515 50 30 IJEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=NNc1ccc([N+](=O)[O-])cc1)CC(C)(C)C2 ZINC000012562910 527532291 /nfs/dbraw/zinc/53/22/91/527532291.db2.gz UPSKUISTSNBUTG-LYBHJNIJSA-N 0 0 434.456 4.786 50 30 IJEARN Cc1nn(-c2ccccc2)cc1/C=C1\CN(C)C/C(=C/c2cn(-c3ccccc3)nc2C)C1=O ZINC000025315788 527557713 /nfs/dbraw/zinc/55/77/13/527557713.db2.gz JNJSCPZYJOASTQ-MQDDAKQZSA-N 0 0 449.558 4.656 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1ccc(C(C)C)cc1 ZINC000032973615 527623542 /nfs/dbraw/zinc/62/35/42/527623542.db2.gz BXUUGILIZAYENN-UHFFFAOYSA-N 0 0 435.547 4.740 50 30 IJEARN FC(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n1 ZINC000095676804 527662482 /nfs/dbraw/zinc/66/24/82/527662482.db2.gz MQBPAXAOMVELQG-UHFFFAOYSA-N 0 0 435.090 4.834 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000000626153 555512912 /nfs/dbraw/zinc/51/29/12/555512912.db2.gz UZSAVLNAQGCPCF-RUZDIDTESA-N 0 0 427.500 4.793 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1 ZINC000000728566 555552312 /nfs/dbraw/zinc/55/23/12/555552312.db2.gz FXXBCVYFSRKPIL-GOSISDBHSA-N 0 0 438.387 4.986 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861107 555572422 /nfs/dbraw/zinc/57/24/22/555572422.db2.gz MSMBWUGMVVKTBF-HSZRJFAPSA-N 0 0 430.504 4.658 50 30 IJEARN Cc1nc2n(/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C(=O)c1cccs1 ZINC000000972438 555591824 /nfs/dbraw/zinc/59/18/24/555591824.db2.gz PGMKIGRNAFDAAM-YDZHTSKRSA-N 0 0 429.461 4.680 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000000996863 555598931 /nfs/dbraw/zinc/59/89/31/555598931.db2.gz WYXYTOKLEOVIAK-NWIBBQCFSA-N 0 0 443.956 4.803 50 30 IJEARN COc1cc(/C=N/Cc2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000001046748 555611119 /nfs/dbraw/zinc/61/11/19/555611119.db2.gz LSBSCLPSOBJSRV-WGOQTCKBSA-N 0 0 435.476 4.559 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 ZINC000001064080 555617284 /nfs/dbraw/zinc/61/72/84/555617284.db2.gz MDBKIYPUZYYUMY-DRAMBROLSA-N 0 0 426.900 4.580 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)c(Br)c1 ZINC000001074289 555623292 /nfs/dbraw/zinc/62/32/92/555623292.db2.gz HHTFZOFDEAJGJR-IBGZPJMESA-N 0 0 432.358 4.925 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1Br ZINC000001130228 555643917 /nfs/dbraw/zinc/64/39/17/555643917.db2.gz BZPACXPALNCRHD-XCLFUZPHSA-N 0 0 442.309 4.577 50 30 IJEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc(F)cc1 ZINC000001131256 555644810 /nfs/dbraw/zinc/64/48/10/555644810.db2.gz BRYZWGIGVNUAPP-QHCPKHFHSA-N 0 0 439.490 4.885 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000001202107 555679111 /nfs/dbraw/zinc/67/91/11/555679111.db2.gz VXEJASWATSMMIH-XMMPIXPASA-N 0 0 427.500 4.825 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2C)cc1OC ZINC000001219802 555685417 /nfs/dbraw/zinc/68/54/17/555685417.db2.gz SODHDBWVZCEXSM-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@H](c3ccc(O)cc3)C12 ZINC000001282818 555689041 /nfs/dbraw/zinc/68/90/41/555689041.db2.gz YHTPJSZCNWCCCD-HXUWFJFHSA-N 0 0 438.940 4.951 50 30 IJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001436961 555696884 /nfs/dbraw/zinc/69/68/84/555696884.db2.gz AVMMFISRHPOLJP-HXUWFJFHSA-N 0 0 447.447 4.663 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000002057111 555731108 /nfs/dbraw/zinc/73/11/08/555731108.db2.gz HJSUQSMHZYUYNP-LJQANCHMSA-N 0 0 438.351 4.787 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002062033 555732261 /nfs/dbraw/zinc/73/22/61/555732261.db2.gz MBBMBSUKUVUMHE-DEOSSOPVSA-N 0 0 447.531 4.618 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002066176 555733319 /nfs/dbraw/zinc/73/33/19/555733319.db2.gz BTFMUFSBPLKRKS-NRFANRHFSA-N 0 0 426.513 4.932 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501874 555784499 /nfs/dbraw/zinc/78/44/99/555784499.db2.gz DWLCOMBWGIDPMH-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCN1C2=C(C(=O)N(Cc3ccco3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000034696035 555810344 /nfs/dbraw/zinc/81/03/44/555810344.db2.gz PPHMOPALSPCAME-DEOSSOPVSA-N 0 0 441.487 4.621 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757777 555811446 /nfs/dbraw/zinc/81/14/46/555811446.db2.gz OUCKYSNKPBLUGL-FQEVSTJZSA-N 0 0 431.916 4.626 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002844993 555837314 /nfs/dbraw/zinc/83/73/14/555837314.db2.gz KYMUSLFZNSAOOI-DFBJGRDBSA-N 0 0 448.538 4.816 50 30 IJEARN C[C@H](CC(=O)O/N=C/c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003119700 555888731 /nfs/dbraw/zinc/88/87/31/555888731.db2.gz VPPNBRNBVAFBKU-OHBSIKEHSA-N 0 0 434.728 4.776 50 30 IJEARN C=CCNC(=O)N1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(C)cc32)CC1 ZINC000034814446 555911032 /nfs/dbraw/zinc/91/10/32/555911032.db2.gz SBWCYEIKWUNZCP-UHFFFAOYSA-N 0 0 444.457 4.711 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c(O)c(OCC)c2)C1=O ZINC000003462838 555935561 /nfs/dbraw/zinc/93/55/61/555935561.db2.gz FYWTZAPCAWNYAE-ATVHPVEESA-N 0 0 445.924 4.988 50 30 IJEARN O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cncc(C#Cc2ccccc2)c1 ZINC000003045804 555963516 /nfs/dbraw/zinc/96/35/16/555963516.db2.gz VRECEVPVQFOQMJ-UHFFFAOYSA-N 0 0 425.435 4.627 50 30 IJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004174047 555972542 /nfs/dbraw/zinc/97/25/42/555972542.db2.gz FLNAMYHKTBZTKU-ZPKJPUMHSA-N 0 0 446.488 4.760 50 30 IJEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OCc1ccccc1Cl ZINC000004291050 555983476 /nfs/dbraw/zinc/98/34/76/555983476.db2.gz RYDJNQMIWBFVFA-QFIPXVFZSA-N 0 0 436.899 4.541 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002336459 556080995 /nfs/dbraw/zinc/08/09/95/556080995.db2.gz IQQDQMXZUILAGU-LIQAOFCOSA-N 0 0 438.597 4.786 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000006378658 556085909 /nfs/dbraw/zinc/08/59/09/556085909.db2.gz QYAONVVOVFISFJ-PDGQHHTCSA-N 0 0 428.941 4.950 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000006489642 556091493 /nfs/dbraw/zinc/09/14/93/556091493.db2.gz RXEUDUFFMCPBJP-PDGQHHTCSA-N 0 0 445.924 4.901 50 30 IJEARN CCOc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(C(C)C)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600476 556096759 /nfs/dbraw/zinc/09/67/59/556096759.db2.gz CYXWTFDFEVFQNW-DFBJGRDBSA-N 0 0 444.535 4.922 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1=O ZINC000008398014 556164590 /nfs/dbraw/zinc/16/45/90/556164590.db2.gz PBEBYTWSVFEKNL-BJMVGYQFSA-N 0 0 437.131 4.900 50 30 IJEARN O=S(=O)(Cc1ccccc1)C(Cl)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000008399514 556165366 /nfs/dbraw/zinc/16/53/66/556165366.db2.gz BQDWESCMKLZBBM-UHFFFAOYSA-N 0 0 439.151 4.904 50 30 IJEARN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl ZINC000008427158 556169340 /nfs/dbraw/zinc/16/93/40/556169340.db2.gz VOQRXGZDHYYYQW-WSDLNYQXSA-N 0 0 440.799 4.822 50 30 IJEARN CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000008452571 556183118 /nfs/dbraw/zinc/18/31/18/556183118.db2.gz XQIWUACARSMTOD-PDFVYNHPSA-N 0 0 432.299 4.981 50 30 IJEARN O=[N+]([O-])c1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000008695405 556200882 /nfs/dbraw/zinc/20/08/82/556200882.db2.gz MSZAVJVUUUFGQX-OBYGDSCDSA-N 0 0 444.472 4.778 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1 ZINC000008926880 556234403 /nfs/dbraw/zinc/23/44/03/556234403.db2.gz MYKHOEJKIRLYCS-NRFANRHFSA-N 0 0 443.565 4.706 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008979 556240582 /nfs/dbraw/zinc/24/05/82/556240582.db2.gz YDPOVEVYOQIDIX-HSZRJFAPSA-N 0 0 428.488 4.649 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009110989 556247783 /nfs/dbraw/zinc/24/77/83/556247783.db2.gz LYWUPJKKRCVLEM-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000009271507 556270967 /nfs/dbraw/zinc/27/09/67/556270967.db2.gz VIGHFEIGHPWCDQ-QFIPXVFZSA-N 0 0 433.435 4.626 50 30 IJEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1 ZINC000009329520 556282744 /nfs/dbraw/zinc/28/27/44/556282744.db2.gz HRXJZSXOXAXJRF-FBCYGCLPSA-N 0 0 428.688 4.984 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009370644 556286119 /nfs/dbraw/zinc/28/61/19/556286119.db2.gz XKGXIVRMHOCEOB-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000009850188 556313867 /nfs/dbraw/zinc/31/38/67/556313867.db2.gz CXVTZFWEJPUKAX-TYGLDRHGSA-N 0 0 431.517 4.860 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CCC2 ZINC000009861112 556314571 /nfs/dbraw/zinc/31/45/71/556314571.db2.gz SSOWPXBSIVFRMT-QFIPXVFZSA-N 0 0 445.544 4.912 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 ZINC000032760402 556320550 /nfs/dbraw/zinc/32/05/50/556320550.db2.gz UVAOXTMFCGTMOP-UHFFFAOYSA-N 0 0 441.988 4.994 50 30 IJEARN Cc1cc(=O)[nH]c(NC(=NC(=O)c2ccccc2)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000013856464 556321054 /nfs/dbraw/zinc/32/10/54/556321054.db2.gz DWEABJKCZAJYDB-UHFFFAOYSA-N 0 0 439.475 4.591 50 30 IJEARN C[C@@H]1CN(Cc2csc(NC(=O)COc3ccc(Cl)cc3Cl)n2)C[C@@H](C)O1 ZINC000014121416 556372197 /nfs/dbraw/zinc/37/21/97/556372197.db2.gz PMPJYKUYFWDNJA-VXGBXAGGSA-N 0 0 430.357 4.726 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)cc1 ZINC000032828656 556412961 /nfs/dbraw/zinc/41/29/61/556412961.db2.gz VHIZISGDGSNKIU-QFIPXVFZSA-N 0 0 428.517 4.589 50 30 IJEARN CC(C)CCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032829756 556416494 /nfs/dbraw/zinc/41/64/94/556416494.db2.gz UIBAJPLFXDIBRJ-HXUWFJFHSA-N 0 0 426.517 4.656 50 30 IJEARN Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Br)cc1 ZINC000013468407 556507536 /nfs/dbraw/zinc/50/75/36/556507536.db2.gz CVYXISCCFLQCME-AFUMVMLFSA-N 0 0 435.325 4.872 50 30 IJEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2C)ccc1O ZINC000015769209 556549742 /nfs/dbraw/zinc/54/97/42/556549742.db2.gz ZBEKLAZLSRXWTC-OSVJCPFSSA-N 0 0 441.483 4.892 50 30 IJEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015836858 556555556 /nfs/dbraw/zinc/55/55/56/556555556.db2.gz BQWFBMUHWSDLMU-QFIPXVFZSA-N 0 0 449.482 4.977 50 30 IJEARN Cc1cc(Br)ccc1OCC(=O)ONC(=N)Cc1ccc(Cl)cc1Cl ZINC000016193404 556589317 /nfs/dbraw/zinc/58/93/17/556589317.db2.gz FPZOOONXTVDAII-UHFFFAOYSA-N 0 0 446.128 4.501 50 30 IJEARN COc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(C)c2C)c1 ZINC000032972314 556590548 /nfs/dbraw/zinc/59/05/48/556590548.db2.gz KQWMQOJDCZAQHS-UHFFFAOYSA-N 0 0 447.583 4.741 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2C)c1C ZINC000032973169 556593351 /nfs/dbraw/zinc/59/33/51/556593351.db2.gz NMNHEMZLVJKESB-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)cc2)c1C ZINC000032973309 556593633 /nfs/dbraw/zinc/59/36/33/556593633.db2.gz JLRURXNBUOMGTP-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1cc(Cl)ccc1C ZINC000032973517 556594316 /nfs/dbraw/zinc/59/43/16/556594316.db2.gz IEWRSMRYUVBJQR-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345378 556600996 /nfs/dbraw/zinc/60/09/96/556600996.db2.gz YKVSPWSTXCBDND-SCLBCKFNSA-N 0 0 439.581 4.870 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984381 556604314 /nfs/dbraw/zinc/60/43/14/556604314.db2.gz FLWOKLCOFZRSGW-UHFFFAOYSA-N 0 0 427.428 4.623 50 30 IJEARN N#C[C@](F)(Br)C(F)(F)[C@](F)(Br)[C@](F)(Cl)C(F)(F)F ZINC000100928769 556610482 /nfs/dbraw/zinc/61/04/82/556610482.db2.gz UYAKDDDHGRMLKH-FLRLBIABSA-N 0 0 433.318 4.734 50 30 IJEARN COc1cc(OCc2ccccc2)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1OC ZINC000033673050 556620692 /nfs/dbraw/zinc/62/06/92/556620692.db2.gz CACSZGZCRHGOLP-LUAWRHEFSA-N 0 0 448.471 4.916 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733168 556632242 /nfs/dbraw/zinc/63/22/42/556632242.db2.gz TXDBXLSCPZOHFY-LADGPHEKSA-N 0 0 447.531 4.571 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648430 556639241 /nfs/dbraw/zinc/63/92/41/556639241.db2.gz MVSWUQUXAJXQLG-ZHRRBRCNSA-N 0 0 431.517 4.736 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)cc(C)cc1C ZINC000017085301 556657110 /nfs/dbraw/zinc/65/71/10/556657110.db2.gz RCAUWMUENXYAIX-YXKKDJNZSA-N 0 0 425.529 4.897 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N=C1N=C(SCc3ccccc3)NN1[C@@H]2c1cccc(O)c1 ZINC000017098066 556662539 /nfs/dbraw/zinc/66/25/39/556662539.db2.gz YRANLEPSHPAEQV-OAQYLSRUSA-N 0 0 432.549 4.556 50 30 IJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 ZINC000011865053 556664590 /nfs/dbraw/zinc/66/45/90/556664590.db2.gz VQCVSJOPIZUMOC-JJFYIABZSA-N 0 0 448.471 4.916 50 30 biogenic IJEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000017195084 556672645 /nfs/dbraw/zinc/67/26/45/556672645.db2.gz QQYFLALKOMUAIV-HNNXBMFYSA-N 0 0 440.286 4.864 50 30 IJEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2cccc(Br)c2)cc1 ZINC000011915269 556674413 /nfs/dbraw/zinc/67/44/13/556674413.db2.gz WVOAUBQKCQZDGY-LJQANCHMSA-N 0 0 444.325 4.692 50 30 IJEARN C=CCn1c(SCC[S@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000032931565 556674447 /nfs/dbraw/zinc/67/44/47/556674447.db2.gz WTDSBZSWWZKRIP-PEGYKEAPSA-N 0 0 444.647 4.669 50 30 IJEARN COc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000018096101 556683941 /nfs/dbraw/zinc/68/39/41/556683941.db2.gz LECWLHFOFQHXDD-QHCPKHFHSA-N 0 0 432.520 4.619 50 30 IJEARN COc1cc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc(OC)c1OC ZINC000018182087 556686118 /nfs/dbraw/zinc/68/61/18/556686118.db2.gz MLEWXIAVOOIRRT-OAQYLSRUSA-N 0 0 445.515 4.650 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000000823444 556699406 /nfs/dbraw/zinc/69/94/06/556699406.db2.gz UGNLXJLUXMMUGN-IBGZPJMESA-N 0 0 448.357 4.625 50 30 IJEARN C#CCSc1nnc(Cc2ccc(OC)c(OC)c2)n1-c1cccc(C(F)(F)F)c1 ZINC000003119501 556801198 /nfs/dbraw/zinc/80/11/98/556801198.db2.gz SWKJFGJIEWEQPY-UHFFFAOYSA-N 0 0 433.455 4.619 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 ZINC000003341003 556813048 /nfs/dbraw/zinc/81/30/48/556813048.db2.gz BIASQWJJVVMLRP-UHFFFAOYSA-N 0 0 446.528 4.873 50 30 IJEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000096486151 556821218 /nfs/dbraw/zinc/82/12/18/556821218.db2.gz NJWWYXQNTHHZJM-NTRYICDMSA-N 0 0 440.528 4.943 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019760777 556904058 /nfs/dbraw/zinc/90/40/58/556904058.db2.gz BWRAWXJUGZENEW-UQBPGWFLSA-N 0 0 447.531 4.714 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000019770200 556912414 /nfs/dbraw/zinc/91/24/14/556912414.db2.gz DCXZUZIXFBQATC-CPJSRVTESA-N 0 0 449.522 4.767 50 30 IJEARN COc1ccc(C(=O)/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1CN1CCOCC1 ZINC000020414208 557014492 /nfs/dbraw/zinc/01/44/92/557014492.db2.gz XBMWSKKEGYGTOY-PLRJNAJWSA-N 0 0 441.527 4.677 50 30 IJEARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2-c2ccncc2)cc1 ZINC000010730708 557021765 /nfs/dbraw/zinc/02/17/65/557021765.db2.gz JLIKKWQASWMWJS-QGZVFWFLSA-N 0 0 440.532 4.629 50 30 IJEARN COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)o1 ZINC000048326690 557069059 /nfs/dbraw/zinc/06/90/59/557069059.db2.gz DWYADEABENTYHR-JXMROGBWSA-N 0 0 435.451 4.605 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)cc1 ZINC000033321107 557105739 /nfs/dbraw/zinc/10/57/39/557105739.db2.gz UGXMQJVKAXFANB-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c1 ZINC000033321208 557106093 /nfs/dbraw/zinc/10/60/93/557106093.db2.gz RDCNYYGMDFXXCQ-FATZIPQQSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1OC ZINC000017709089 557108877 /nfs/dbraw/zinc/10/88/77/557108877.db2.gz ZQMBATOAZGVQMF-OAQYLSRUSA-N 0 0 434.565 4.596 50 30 IJEARN COc1cccc(CN=Nc2nc(-c3ccc(I)cc3)cs2)c1 ZINC000014922450 557121398 /nfs/dbraw/zinc/12/13/98/557121398.db2.gz UOGFYEAZPYZXEU-VXLYETTFSA-N 0 0 435.290 4.869 50 30 IJEARN N#CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 ZINC000000639732 557123812 /nfs/dbraw/zinc/12/38/12/557123812.db2.gz CAWAECQPZRVLOM-SANMLTNESA-N 0 0 441.556 4.822 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000688459 557136207 /nfs/dbraw/zinc/13/62/07/557136207.db2.gz DHCDJWIQFGTAMI-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN CCOC(=O)c1ccc(NC(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)cc1 ZINC000003158192 557168113 /nfs/dbraw/zinc/16/81/13/557168113.db2.gz BJPJACYXKIXBBZ-WGOQTCKBSA-N 0 0 432.476 4.883 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2cccnc2)C1 ZINC000096319746 557199505 /nfs/dbraw/zinc/19/95/05/557199505.db2.gz YYNSWSDTSIAXTD-HXUWFJFHSA-N 0 0 435.528 4.763 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)o1 ZINC000000796067 557204690 /nfs/dbraw/zinc/20/46/90/557204690.db2.gz OGACSBPYQLLQNH-HXUWFJFHSA-N 0 0 446.484 4.995 50 30 IJEARN CC(C)c1ccc(C=C2SC(N=C3C(=O)C=CCC3=O)N(c3ccccc3)C2=O)cc1 ZINC000101027509 557214138 /nfs/dbraw/zinc/21/41/38/557214138.db2.gz AKBBGRQRKONFHU-XCOZPBQXSA-N 0 0 430.529 4.754 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccncc3)n2)cc1 ZINC000018195964 557248069 /nfs/dbraw/zinc/24/80/69/557248069.db2.gz FWQZVYRVFSOHSR-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN O=c1[nH][nH]c2c1[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018200272 557249056 /nfs/dbraw/zinc/24/90/56/557249056.db2.gz SIZCUYYRPHKPGZ-MEDUHNTESA-N 0 0 431.370 4.565 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287418 557267943 /nfs/dbraw/zinc/26/79/43/557267943.db2.gz DSWLGRSFPCNQID-HOGKFDNTSA-N 0 0 446.890 4.926 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 ZINC000014022905 557282764 /nfs/dbraw/zinc/28/27/64/557282764.db2.gz AZUKPOZVWHWHJV-FQEVSTJZSA-N 0 0 440.425 4.718 50 30 IJEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)cc1 ZINC000101626026 557292972 /nfs/dbraw/zinc/29/29/72/557292972.db2.gz LATACXPLQZWKJC-OUKQBFOZSA-N 0 0 426.519 4.560 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(OC)c1OC)Nc1ccccc1-2 ZINC000002882498 557313068 /nfs/dbraw/zinc/31/30/68/557313068.db2.gz PDTHIXOXWJBXFS-LJQANCHMSA-N 0 0 442.928 4.990 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002867332 557324289 /nfs/dbraw/zinc/32/42/89/557324289.db2.gz ZOCFNXMSQVZDNF-UHFFFAOYSA-N 0 0 432.545 4.969 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102508254 557337956 /nfs/dbraw/zinc/33/79/56/557337956.db2.gz HTFOWIPLDZXGSL-HOGKFDNTSA-N 0 0 433.460 4.530 50 30 IJEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000014596018 557344497 /nfs/dbraw/zinc/34/44/97/557344497.db2.gz CZHBCOAFHRTSMX-UHFFFAOYSA-N 0 0 439.562 4.704 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102569449 557354368 /nfs/dbraw/zinc/35/43/68/557354368.db2.gz IHUUHOKTRCGFBS-ZHHPLPSFSA-N 0 0 429.472 4.639 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102649590 557361259 /nfs/dbraw/zinc/36/12/59/557361259.db2.gz NQRSFWNHGCQANF-RPUIFAKWSA-N 0 0 443.474 4.771 50 30 IJEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102730885 557371496 /nfs/dbraw/zinc/37/14/96/557371496.db2.gz AAYHEUJSSQTUAT-UYTDBDHRSA-N 0 0 435.288 4.978 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102771530 557382003 /nfs/dbraw/zinc/38/20/03/557382003.db2.gz JOPBGYFRAMTGQV-LEQIOXTRSA-N 0 0 445.540 4.736 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102799742 557389798 /nfs/dbraw/zinc/38/97/98/557389798.db2.gz QDBQLIJELKVABC-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102863065 557403216 /nfs/dbraw/zinc/40/32/16/557403216.db2.gz PXMCXTWXNGPDTL-YDJIHCHBSA-N 0 0 446.484 4.833 50 30 IJEARN CCCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004906662 557403354 /nfs/dbraw/zinc/40/33/54/557403354.db2.gz NPXLUVWKJDVGOG-ARGSHCIWSA-N 0 0 425.554 4.728 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102879096 557407462 /nfs/dbraw/zinc/40/74/62/557407462.db2.gz DYEIMIVIKOYDTP-NHFXJNLRSA-N 0 0 446.484 4.833 50 30 IJEARN O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000100491857 557410796 /nfs/dbraw/zinc/41/07/96/557410796.db2.gz DHBRDIKWEJRLMB-UHFFFAOYSA-N 0 0 448.818 4.756 50 30 IJEARN O=C(NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F ZINC000103120831 557419515 /nfs/dbraw/zinc/41/95/15/557419515.db2.gz UPKLZMCITMIUFN-RKDXNWHRSA-N 0 0 438.290 4.662 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1C ZINC000103143851 557423218 /nfs/dbraw/zinc/42/32/18/557423218.db2.gz NAUYLZCLROGKBV-ZHHPLPSFSA-N 0 0 437.536 4.632 50 30 IJEARN Cc1cc(C)c(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)c(C)c1 ZINC000103746638 557441274 /nfs/dbraw/zinc/44/12/74/557441274.db2.gz GEVFFJYEEPSENG-HPNDGRJYSA-N 0 0 446.528 4.688 50 30 IJEARN C[N@@H+]1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000107352944 557535466 /nfs/dbraw/zinc/53/54/66/557535466.db2.gz FRWBENNIVCMOIL-WMZHIEFXSA-N 0 0 446.469 4.777 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccccc2)C1 ZINC000044859150 557538283 /nfs/dbraw/zinc/53/82/83/557538283.db2.gz AUCRODUSRYPWJN-JOCHJYFZSA-N 0 0 430.483 4.933 50 30 IJEARN CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O ZINC000001461730 562922048 /nfs/dbraw/zinc/92/20/48/562922048.db2.gz CVGLJDNSQWTQAP-UHFFFAOYSA-N 0 0 430.342 4.978 50 30 IJEARN C=CCOc1ccc([C@@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002113635 562925886 /nfs/dbraw/zinc/92/58/86/562925886.db2.gz OJGLRRIKFYVXFC-QHCPKHFHSA-N 0 0 446.532 4.826 50 30 IJEARN CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)s1 ZINC000008587735 562950450 /nfs/dbraw/zinc/95/04/50/562950450.db2.gz SQVOYLKQUNMSPI-UHFFFAOYSA-N 0 0 426.542 4.612 50 30 IJEARN COc1ccc(/C=C2\CC/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000008690875 562963281 /nfs/dbraw/zinc/96/32/81/562963281.db2.gz FIXSNVIGQYWEGE-VCFJNTAESA-N 0 0 440.492 4.568 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009360226 562969625 /nfs/dbraw/zinc/96/96/25/562969625.db2.gz LHBYINKXIPJKGB-QFIPXVFZSA-N 0 0 444.443 4.776 50 30 IJEARN Cc1c(C#N)c(NC(=O)/C=C/c2ccc(Br)cc2)sc1C(=O)OC(C)C ZINC000000995719 568648349 /nfs/dbraw/zinc/64/83/49/568648349.db2.gz GUKWLQJFFOZZOY-RMKNXTFCSA-N 0 0 433.327 4.908 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1O ZINC000001005166 568651003 /nfs/dbraw/zinc/65/10/03/568651003.db2.gz WCDLVCIQABLUHW-SXGWCWSVSA-N 0 0 433.327 4.672 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000001010014 568651467 /nfs/dbraw/zinc/65/14/67/568651467.db2.gz GWAINBVGBLZXSE-DJJJIMSYSA-N 0 0 444.314 4.851 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(OC)c1 ZINC000001080008 568657046 /nfs/dbraw/zinc/65/70/46/568657046.db2.gz RRQRAMVDZPPYQE-UTKZUKDTSA-N 0 0 433.426 4.946 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 ZINC000003561934 568750656 /nfs/dbraw/zinc/75/06/56/568750656.db2.gz SVRPRMSOXWTIDU-UHFFFAOYSA-N 0 0 447.969 4.739 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)ccc1O ZINC000001272621 568775818 /nfs/dbraw/zinc/77/58/18/568775818.db2.gz RRPXUYVLEGMNMV-CHHVJCJISA-N 0 0 428.819 4.965 50 30 IJEARN COc1ccc([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCCCC3)c(OC)c1 ZINC000015518715 568796617 /nfs/dbraw/zinc/79/66/17/568796617.db2.gz IHAZQFCTUXNKOD-HXUWFJFHSA-N 0 0 439.581 4.681 50 30 IJEARN C=CCn1c(C)nc2c(c1=O)[C@@H](c1ccc(Cl)cc1)c1c(=O)oc3ccccc3c1O2 ZINC000008453242 568812949 /nfs/dbraw/zinc/81/29/49/568812949.db2.gz VJKBIRUWSPKWQL-SFHVURJKSA-N 0 0 432.863 4.783 50 30 IJEARN C#CCN(C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1)C1CCCCC1 ZINC000011817444 568820851 /nfs/dbraw/zinc/82/08/51/568820851.db2.gz OOEONLJHXFXUDE-UHFFFAOYSA-N 0 0 432.520 4.844 50 30 IJEARN C=CCn1c(C)nn(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1=S ZINC000014198107 568824938 /nfs/dbraw/zinc/82/49/38/568824938.db2.gz SVFDNPOAOQAUBN-QHCPKHFHSA-N 0 0 436.581 4.531 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nc2scc(C3CC3)c2c1=O ZINC000014236098 568825552 /nfs/dbraw/zinc/82/55/52/568825552.db2.gz UDEQXYONPREDSV-OAHLLOKOSA-N 0 0 439.606 4.533 50 30 IJEARN C=C(Cl)CSc1nnc(CCNC(=O)/C=C/c2cccs2)n1-c1ccc(F)cc1 ZINC000015002809 568827672 /nfs/dbraw/zinc/82/76/72/568827672.db2.gz GXIZVIWYQWVZAW-CMDGGOBGSA-N 0 0 448.976 4.685 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCC3 ZINC000001113181 568833117 /nfs/dbraw/zinc/83/31/17/568833117.db2.gz YBMUURORTLUBLN-UHFFFAOYSA-N 0 0 425.579 4.562 50 30 IJEARN CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)c2ccc(C#N)cc2)c1C ZINC000085711081 568835026 /nfs/dbraw/zinc/83/50/26/568835026.db2.gz KUTFUACQSKQKDS-UHFFFAOYSA-N 0 0 429.520 4.831 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccco1 ZINC000002393421 568835179 /nfs/dbraw/zinc/83/51/79/568835179.db2.gz YEXONDYUVZPKFJ-UHFFFAOYSA-N 0 0 433.331 4.526 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002354730 568835216 /nfs/dbraw/zinc/83/52/16/568835216.db2.gz RPQMKCJUTYKZHG-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccc(Cl)c1 ZINC000002450751 568835752 /nfs/dbraw/zinc/83/57/52/568835752.db2.gz VHHAWVAIVBWCOG-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000015974128 568861272 /nfs/dbraw/zinc/86/12/72/568861272.db2.gz VJTFXUVIHCYWBQ-UHFFFAOYSA-N 0 0 441.483 4.874 50 30 IJEARN CCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccc2ccccc2c1 ZINC000016013821 568862675 /nfs/dbraw/zinc/86/26/75/568862675.db2.gz AIOZXWLTNVVKSO-UHFFFAOYSA-N 0 0 426.266 4.857 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)c1nc(-c2ccco2)no1 ZINC000029738815 568865583 /nfs/dbraw/zinc/86/55/83/568865583.db2.gz NVNFAJYSFUEFNX-ZDUSSCGKSA-N 0 0 427.461 4.679 50 30 IJEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCc1nc(-c2ccsc2)no1 ZINC000102886253 568890363 /nfs/dbraw/zinc/89/03/63/568890363.db2.gz GMQQYAZDBKCOMU-XDOYNYLZSA-N 0 0 426.567 4.641 50 30 IJEARN N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(c1C(F)(F)F)CCC2 ZINC000006444821 568907255 /nfs/dbraw/zinc/90/72/55/568907255.db2.gz NMLUQDOLXYBGGI-UHFFFAOYSA-N 0 0 425.863 4.523 50 30 IJEARN CCn1c(C)cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(CC)C2=O)c1C ZINC000252604361 568919848 /nfs/dbraw/zinc/91/98/48/568919848.db2.gz FZCBKPBZVYXVQT-HNYZTYFESA-N 0 0 438.597 4.585 50 30 IJEARN N#Cc1cccc(C(=O)Nc2c(-c3cccc(F)c3)nc3sc(N4CCCCC4)nn32)c1 ZINC000065321014 569136330 /nfs/dbraw/zinc/13/63/30/569136330.db2.gz PIGVRSVCCZTKAM-UHFFFAOYSA-N 0 0 446.511 4.711 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)nc21 ZINC000010059425 569152140 /nfs/dbraw/zinc/15/21/40/569152140.db2.gz IIMLAFAPECVKBS-FQEVSTJZSA-N 0 0 445.548 4.878 50 30 IJEARN Cc1ccc(C(=O)[C@@H](NC(=O)c2cccs2)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000016736750 569160541 /nfs/dbraw/zinc/16/05/41/569160541.db2.gz IGRVDKANUDEEFQ-NRFANRHFSA-N 0 0 435.574 4.919 50 30 IJEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)c1 ZINC000089814020 569165064 /nfs/dbraw/zinc/16/50/64/569165064.db2.gz NELJGZPOFNLHOD-GMAHTHKFSA-N 0 0 432.545 4.927 50 30 IJEARN CCCCCCOc1ccc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)cc1 ZINC000008986530 569174764 /nfs/dbraw/zinc/17/47/64/569174764.db2.gz DOJDDVHDXVTLBV-YZSQISJMSA-N 0 0 438.597 4.847 50 30 IJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2C)C3=O)cc(OC)c1OC ZINC000002105042 569180347 /nfs/dbraw/zinc/18/03/47/569180347.db2.gz VGPSBIYHUCLHAJ-NHDPSOOVSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nccs1 ZINC000002118055 569181987 /nfs/dbraw/zinc/18/19/87/569181987.db2.gz PNWUQWJIPVZWIK-UHFFFAOYSA-N 0 0 426.470 4.888 50 30 IJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(N2CCOCC2)c(Cl)c1 ZINC000252517895 569189321 /nfs/dbraw/zinc/18/93/21/569189321.db2.gz UPCGAZNEACZBJQ-UHFFFAOYSA-N 0 0 445.910 4.614 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OC)c(OCC)c3)C(=O)N2C)cc1 ZINC000252588969 569191741 /nfs/dbraw/zinc/19/17/41/569191741.db2.gz AGIXRDBRTPCZLU-KWKLDLJFSA-N 0 0 440.521 4.504 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2CC)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252594012 569192941 /nfs/dbraw/zinc/19/29/41/569192941.db2.gz BONCMVSCQSMKKF-NRFANRHFSA-N 0 0 435.549 4.598 50 30 IJEARN COc1cc2c(cc1/C=C1\SC(=Nc3ccccc3)N(Cc3ccco3)C1=O)OCO2 ZINC000252598757 569193491 /nfs/dbraw/zinc/19/34/91/569193491.db2.gz DDHJLFHPQQLAAL-FBUDNRDWSA-N 0 0 434.473 4.821 50 30 IJEARN CC(=O)Nc1ccc(/C=C2\SC(=NC(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000252611336 569197330 /nfs/dbraw/zinc/19/73/30/569197330.db2.gz IJBPMOOSRXVMAO-MTTLQMSQSA-N 0 0 441.512 4.962 50 30 IJEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1Cl ZINC000252617313 569197694 /nfs/dbraw/zinc/19/76/94/569197694.db2.gz KQHLPEUTWUEJFC-UHFFFAOYSA-N 0 0 444.940 4.548 50 30 IJEARN CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000252627811 569203538 /nfs/dbraw/zinc/20/35/38/569203538.db2.gz SCALCBOBSUZSLB-UHFFFAOYSA-N 0 0 441.940 4.603 50 30 IJEARN CC(=O)ON=C(C)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000252628952 569203728 /nfs/dbraw/zinc/20/37/28/569203728.db2.gz TVKWTTXPIWNBQK-GXAPIWIVSA-N 0 0 429.557 4.567 50 30 IJEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc(Br)c1O ZINC000252635921 569208119 /nfs/dbraw/zinc/20/81/19/569208119.db2.gz XBXLMFFUVKCVPS-CLEIAUBXSA-N 0 0 433.327 4.787 50 30 IJEARN COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)c(OC)c1 ZINC000252643532 569209501 /nfs/dbraw/zinc/20/95/01/569209501.db2.gz ZVOIDVANGPUXAT-RSLFAZBZSA-N 0 0 433.327 4.700 50 30 IJEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000252680089 569210607 /nfs/dbraw/zinc/21/06/07/569210607.db2.gz VUKILELVYWEYTE-PDVSWFIFSA-N 0 0 440.584 4.592 50 30 biogenic IJEARN COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027532896 569266917 /nfs/dbraw/zinc/26/69/17/569266917.db2.gz VRYNESHSSVWTNJ-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN CC(C)C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002301738 569271468 /nfs/dbraw/zinc/27/14/68/569271468.db2.gz VLDWNBFZFIMHAA-LJQANCHMSA-N 0 0 435.549 4.538 50 30 IJEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2cc(Br)ccc21 ZINC000002316853 569272448 /nfs/dbraw/zinc/27/24/48/569272448.db2.gz NTPWASRDBUMPSE-ZMOGYAJESA-N 0 0 436.309 4.853 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccc(Cl)cc3)n1)CCCC2 ZINC000006998720 569288483 /nfs/dbraw/zinc/28/84/83/569288483.db2.gz ZCXNLIWZPVRBQL-UHFFFAOYSA-N 0 0 429.958 4.668 50 30 IJEARN O=C1c2ccccc2C(=O)c2cc(C/C=N/OCc3ccccc3Br)ccc21 ZINC000008888140 569291986 /nfs/dbraw/zinc/29/19/86/569291986.db2.gz VZMJONIKGZOERV-BRJLIKDPSA-N 0 0 434.289 4.970 50 30 IJEARN Cc1c(OCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)ccc2ccccc12 ZINC000009328168 569295548 /nfs/dbraw/zinc/29/55/48/569295548.db2.gz UHQWWWCGFGDWBE-UHFFFAOYSA-N 0 0 428.517 4.702 50 30 IJEARN CSc1nccn1-c1cccc(C(=O)Nc2ccccc2S[C@@H]2CCN(C)C2=O)c1 ZINC000328593445 569317337 /nfs/dbraw/zinc/31/73/37/569317337.db2.gz PKNNRAYHRNROKC-LJQANCHMSA-N 0 0 438.578 4.553 50 30 IJEARN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000020101883 569333976 /nfs/dbraw/zinc/33/39/76/569333976.db2.gz LHOQCAABFFVFRQ-UOODYVSWSA-N 0 0 441.528 4.761 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020135844 569335734 /nfs/dbraw/zinc/33/57/34/569335734.db2.gz NFUHACDTPXPXNK-LJQANCHMSA-N 0 0 427.530 4.881 50 30 IJEARN C=CCc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccccc1F ZINC000020236818 569357378 /nfs/dbraw/zinc/35/73/78/569357378.db2.gz XYEJOFXBQQSZFA-JOPZDBJVSA-N 0 0 447.466 4.592 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000096336839 569396724 /nfs/dbraw/zinc/39/67/24/569396724.db2.gz XMBAVTARULETSF-JOCHJYFZSA-N 0 0 427.541 4.507 50 30 IJEARN Cc1c2c(cc3c1OCN(Cc1ccc(F)cc1)C3)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000028541909 569411706 /nfs/dbraw/zinc/41/17/06/569411706.db2.gz HENVSVWAWGERTE-AQHIEDMUSA-N 0 0 445.446 4.831 50 30 IJEARN COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c3ccccc3n2)cc1 ZINC000002631747 569412404 /nfs/dbraw/zinc/41/24/04/569412404.db2.gz YXLXLDJYSBXZEI-UHFFFAOYSA-N 0 0 437.455 4.578 50 30 IJEARN Cc1sc2nc(COC(=O)c3ccccc3Sc3ccccc3C#N)[nH]c(=O)c2c1C ZINC000002640507 569413641 /nfs/dbraw/zinc/41/36/41/569413641.db2.gz AYACNVQJOFAIEH-UHFFFAOYSA-N 0 0 447.541 4.981 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000002660795 569416080 /nfs/dbraw/zinc/41/60/80/569416080.db2.gz RVSXYEHKGAZOBN-UHFFFAOYSA-N 0 0 427.892 4.675 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1-c1ccccc1)CCCC2 ZINC000002725804 569418525 /nfs/dbraw/zinc/41/85/25/569418525.db2.gz DECXHRZPDCFUSD-UHFFFAOYSA-N 0 0 435.578 4.687 50 30 IJEARN CC[C@@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002751014 569420066 /nfs/dbraw/zinc/42/00/66/569420066.db2.gz PQFLATZTAZEPFL-MRXNPFEDSA-N 0 0 448.577 4.827 50 30 IJEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2ccc(OC)cc2)s1 ZINC000002807817 569422772 /nfs/dbraw/zinc/42/27/72/569422772.db2.gz ZSBPSDJAKHULPA-MRXNPFEDSA-N 0 0 434.443 4.625 50 30 IJEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1 ZINC000003041773 569438492 /nfs/dbraw/zinc/43/84/92/569438492.db2.gz WGYQOTQVSWUBSJ-VYIQYICTSA-N 0 0 444.560 4.550 50 30 IJEARN COc1ccccc1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)Nc1sc(C)c(C)c1C#N ZINC000230132200 569439081 /nfs/dbraw/zinc/43/90/81/569439081.db2.gz CBQADHRYCMWRCD-DBVUQKKJSA-N 0 0 437.565 4.657 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000003345240 569447058 /nfs/dbraw/zinc/44/70/58/569447058.db2.gz XKSAQWOXUMWURB-UHFFFAOYSA-N 0 0 436.581 4.953 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1CCCCC1 ZINC000003348510 569447270 /nfs/dbraw/zinc/44/72/70/569447270.db2.gz LGLRXFZTCUGKRD-UHFFFAOYSA-N 0 0 427.599 4.664 50 30 IJEARN C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000003370530 569448454 /nfs/dbraw/zinc/44/84/54/569448454.db2.gz LLUQILNJWAXYQG-HUUCEWRRSA-N 0 0 443.594 4.786 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 ZINC000003397592 569449474 /nfs/dbraw/zinc/44/94/74/569449474.db2.gz CSFLIVVJMJZNJP-KRWDZBQOSA-N 0 0 427.020 4.630 50 30 IJEARN C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000003432848 569450880 /nfs/dbraw/zinc/45/08/80/569450880.db2.gz BNQPJSLLNUOWJY-UHFFFAOYSA-N 0 0 439.606 4.770 50 30 IJEARN C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2scc(-c3ccco3)c2c1=O ZINC000003449851 569451623 /nfs/dbraw/zinc/45/16/23/569451623.db2.gz QROFGMJWLAKMMJ-GJZGRUSLSA-N 0 0 443.594 4.501 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1C1CCCCC1 ZINC000003457355 569451850 /nfs/dbraw/zinc/45/18/50/569451850.db2.gz WUFLXLLETFPYFY-UHFFFAOYSA-N 0 0 436.484 4.564 50 30 IJEARN C=CCn1c(SCc2nc3ccccc3nc2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000003487127 569452465 /nfs/dbraw/zinc/45/24/65/569452465.db2.gz FVNKUBWEUCMLIR-NRFANRHFSA-N 0 0 431.521 4.521 50 30 IJEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 ZINC000218095598 569456283 /nfs/dbraw/zinc/45/62/83/569456283.db2.gz MURJWQPWOUQLIQ-JOCHJYFZSA-N 0 0 445.515 4.501 50 30 biogenic IJEARN CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000004182740 569460728 /nfs/dbraw/zinc/46/07/28/569460728.db2.gz SRUCGZGLBWELGI-GVAUOCQISA-N 0 0 425.500 4.623 50 30 IJEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2cccc(CN3CCCC3=O)c2)cc1 ZINC000059326893 569460916 /nfs/dbraw/zinc/46/09/16/569460916.db2.gz DDKLCINWUMHSDX-UHFFFAOYSA-N 0 0 441.506 4.662 50 30 IJEARN C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000008754623 569473875 /nfs/dbraw/zinc/47/38/75/569473875.db2.gz ZBVBUHISFMUDAG-MRXNPFEDSA-N 0 0 429.505 4.577 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008818152 569476954 /nfs/dbraw/zinc/47/69/54/569476954.db2.gz ZLXYUANNZUCZBR-DEOSSOPVSA-N 0 0 442.515 4.992 50 30 IJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 ZINC000008845993 569478936 /nfs/dbraw/zinc/47/89/36/569478936.db2.gz LUZSHCXPRRXKKE-QHCPKHFHSA-N 0 0 442.446 4.950 50 30 IJEARN C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 ZINC000008881451 569482872 /nfs/dbraw/zinc/48/28/72/569482872.db2.gz SLMKCUAFOMLOAY-AWEZNQCLSA-N 0 0 429.505 4.967 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008895269 569483717 /nfs/dbraw/zinc/48/37/17/569483717.db2.gz HXBBMSKXFBOXRQ-HSZRJFAPSA-N 0 0 426.472 4.738 50 30 IJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)c1 ZINC000008917808 569486090 /nfs/dbraw/zinc/48/60/90/569486090.db2.gz ZBOOEXKMAPREIV-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc(OC)c1OC ZINC000008917885 569486159 /nfs/dbraw/zinc/48/61/59/569486159.db2.gz XBFXTMAQVANNJB-JAIQZWGSSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cccc3ccccc32)C1=O ZINC000008920492 569486518 /nfs/dbraw/zinc/48/65/18/569486518.db2.gz FPSNYRVBCXHIEQ-QHCPKHFHSA-N 0 0 436.305 4.596 50 30 IJEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 ZINC000009097284 569501550 /nfs/dbraw/zinc/50/15/50/569501550.db2.gz SGZHSRUVKGOYRZ-RUZDIDTESA-N 0 0 440.547 4.582 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1 ZINC000009289880 569519624 /nfs/dbraw/zinc/51/96/24/569519624.db2.gz LDEJYKLGUSNMHN-CYBMUJFWSA-N 0 0 433.990 4.977 50 30 IJEARN C=C(C)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4 ZINC000009344678 569524040 /nfs/dbraw/zinc/52/40/40/569524040.db2.gz KLSFTMDHUKNIRK-UHFFFAOYSA-N 0 0 440.598 4.661 50 30 IJEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009348589 569524518 /nfs/dbraw/zinc/52/45/18/569524518.db2.gz BARPMBZSDKCAHV-VGLIXDPASA-N 0 0 426.300 4.723 50 30 IJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009379642 569527735 /nfs/dbraw/zinc/52/77/35/569527735.db2.gz JKFDOINLEPFGLP-VVHPTMTISA-N 0 0 441.483 4.886 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009380611 569527967 /nfs/dbraw/zinc/52/79/67/569527967.db2.gz JCJDIPRXMQAIOC-NRFANRHFSA-N 0 0 432.407 4.825 50 30 IJEARN CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O ZINC000009419180 569532478 /nfs/dbraw/zinc/53/24/78/569532478.db2.gz CNUUGFVCDDEABI-XKZIYDEJSA-N 0 0 440.448 4.608 50 30 IJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Cl)C3=O)cc1 ZINC000009419823 569532626 /nfs/dbraw/zinc/53/26/26/569532626.db2.gz DSMSBPWTFBHLHD-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000009477552 569539225 /nfs/dbraw/zinc/53/92/25/569539225.db2.gz ZEVOTYGAXOGAQW-QHCPKHFHSA-N 0 0 428.488 4.997 50 30 IJEARN COc1cc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc1OC ZINC000009495984 569541182 /nfs/dbraw/zinc/54/11/82/569541182.db2.gz IOJFLQJKIVVBPC-HSZRJFAPSA-N 0 0 433.508 4.720 50 30 IJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc1 ZINC000009546928 569546326 /nfs/dbraw/zinc/54/63/26/569546326.db2.gz QSNYIWOZCYUZHQ-UPFJJGCZSA-N 0 0 434.469 4.635 50 30 IJEARN Cc1cc(SCC(=O)Nc2ccc(OC(F)F)cc2)n2c3ccccc3nc2c1C#N ZINC000009588051 569549825 /nfs/dbraw/zinc/54/98/25/569549825.db2.gz SFFQVXDNRZQGRN-UHFFFAOYSA-N 0 0 438.459 5.000 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N/c1ccc(F)cc1 ZINC000009601439 569551605 /nfs/dbraw/zinc/55/16/05/569551605.db2.gz BJXSASCEYKRPRS-FXFSXJFASA-N 0 0 441.528 4.761 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009601441 569551634 /nfs/dbraw/zinc/55/16/34/569551634.db2.gz VYBZQDHLRJILHQ-NWIBBQCFSA-N 0 0 443.956 4.885 50 30 IJEARN N#CCCn1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2ccccc21 ZINC000009640687 569555493 /nfs/dbraw/zinc/55/54/93/569555493.db2.gz BNHFRUVJDABAPV-UHFFFAOYSA-N 0 0 428.521 4.518 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1 ZINC000009671325 569558511 /nfs/dbraw/zinc/55/85/11/569558511.db2.gz FUEJZWZOCHYUDQ-UHFFFAOYSA-N 0 0 429.958 4.974 50 30 IJEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000009728224 569564103 /nfs/dbraw/zinc/56/41/03/569564103.db2.gz HUNPQKXSUHRVPL-SFHVURJKSA-N 0 0 447.608 4.592 50 30 IJEARN CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccco1 ZINC000009789274 569568081 /nfs/dbraw/zinc/56/80/81/569568081.db2.gz NJQMIXCVDIVGSU-CYBMUJFWSA-N 0 0 441.582 4.879 50 30 IJEARN N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000000646646 132228581 /nfs/dbraw/zinc/22/85/81/132228581.db2.gz DWEKMHZDGJLVJW-UHFFFAOYSA-N 0 0 429.307 4.759 50 30 IJEARN C#CCN(C(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)C1CCCCC1 ZINC000011968476 518252996 /nfs/dbraw/zinc/25/29/96/518252996.db2.gz DMLVCMZIXOMZPV-MUUNZHRXSA-N 0 0 446.591 4.614 50 30 IJEARN CC(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020558814 518343555 /nfs/dbraw/zinc/34/35/55/518343555.db2.gz XLCLHCJRGANLNI-BUVRLJJBSA-N 0 0 446.528 4.684 50 30 IJEARN CC(C)(C)C(=O)ONC(=N)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1 ZINC000012369613 518592785 /nfs/dbraw/zinc/59/27/85/518592785.db2.gz YOEBGADKCBICEO-UHFFFAOYSA-N 0 0 426.256 4.904 50 30 IJEARN C=C(C)CSc1nnc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)s1 ZINC000012984497 518626319 /nfs/dbraw/zinc/62/63/19/518626319.db2.gz UJRDRZRYXLIBRI-LBPRGKRZSA-N 0 0 425.601 4.691 50 30 IJEARN C=CCCC(=O)N(Cc1ccc(OC2Cc3ccccc3C2)c(OC)c1)C[C@@H]1CCCO1 ZINC000012281060 518691570 /nfs/dbraw/zinc/69/15/70/518691570.db2.gz MRZSGUALBFNYOL-QHCPKHFHSA-N 0 0 435.564 4.715 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)CC ZINC000036117117 518749177 /nfs/dbraw/zinc/74/91/77/518749177.db2.gz KPMXTDSZPCZFIW-QFIPXVFZSA-N 0 0 440.609 4.801 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S ZINC000001180771 518824533 /nfs/dbraw/zinc/82/45/33/518824533.db2.gz JFJCYZCYENURRX-WQRHYEAKSA-N 0 0 430.482 4.700 50 30 IJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000002055382 518972212 /nfs/dbraw/zinc/97/22/12/518972212.db2.gz MQMKEWALJFTZDQ-IBGZPJMESA-N 0 0 430.342 4.782 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000012363596 519015447 /nfs/dbraw/zinc/01/54/47/519015447.db2.gz ZHHSUZKYBCETDJ-QJOMJCCJSA-N 0 0 425.444 4.994 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487010 519047018 /nfs/dbraw/zinc/04/70/18/519047018.db2.gz ZXIJWCJCXDKWOZ-QHCPKHFHSA-N 0 0 448.544 4.645 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 ZINC000002073662 519092574 /nfs/dbraw/zinc/09/25/74/519092574.db2.gz XLVZQKJKUUUPFD-LJQANCHMSA-N 0 0 442.928 4.990 50 30 IJEARN C=CCc1ccc(OCCCn2c3ccccc3nc2[C@H]2CCCN2C(C)=O)c(OC)c1 ZINC000021524503 519137080 /nfs/dbraw/zinc/13/70/80/519137080.db2.gz OXUOTHDOBHMORZ-HSZRJFAPSA-N 0 0 433.552 4.926 50 30 IJEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2nc1SCc1cccc(F)c1 ZINC000003052153 519159955 /nfs/dbraw/zinc/15/99/55/519159955.db2.gz AWBSZPDYRXPVFS-UHFFFAOYSA-N 0 0 449.507 4.537 50 30 IJEARN C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302802 519184096 /nfs/dbraw/zinc/18/40/96/519184096.db2.gz WZLBVOAKJIFWAO-MRXNPFEDSA-N 0 0 443.598 4.544 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000002224716 519185179 /nfs/dbraw/zinc/18/51/79/519185179.db2.gz FSDLNGWGXJOFHS-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000009479552 519185300 /nfs/dbraw/zinc/18/53/00/519185300.db2.gz MZRWIUBVOQUEIL-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000009478418 519188371 /nfs/dbraw/zinc/18/83/71/519188371.db2.gz NUXWACVJYGVBLU-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000002338708 519192966 /nfs/dbraw/zinc/19/29/66/519192966.db2.gz XJNMSCGCJRKHHL-UHFFFAOYSA-N 0 0 438.500 4.866 50 30 IJEARN C=CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1ccncc1 ZINC000013119966 519202397 /nfs/dbraw/zinc/20/23/97/519202397.db2.gz QWJXSAZAAKEFLP-INIZCTEOSA-N 0 0 437.594 4.536 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O ZINC000009085562 519250227 /nfs/dbraw/zinc/25/02/27/519250227.db2.gz KRWNISMIMDJVKC-GJZGRUSLSA-N 0 0 439.968 4.694 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1 ZINC000009302808 519252463 /nfs/dbraw/zinc/25/24/63/519252463.db2.gz PZGKCVRYQYCVBO-ZDUSSCGKSA-N 0 0 425.539 4.762 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000009056296 519253263 /nfs/dbraw/zinc/25/32/63/519253263.db2.gz QELPYBVBDBHTLZ-BTYIYWSLSA-N 0 0 446.532 4.821 50 30 IJEARN CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)cc1 ZINC000033321230 519734530 /nfs/dbraw/zinc/73/45/30/519734530.db2.gz WOVYXZVKACBIJP-HJPURHCSSA-N 0 0 429.476 4.605 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@@H](c1cccc(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000009597339 520110454 /nfs/dbraw/zinc/11/04/54/520110454.db2.gz HNVABUFFDIAJPQ-FQEVSTJZSA-N 0 0 442.585 4.990 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@@H]2c2ccccc2)C1 ZINC000020850091 520265716 /nfs/dbraw/zinc/26/57/16/520265716.db2.gz ZEMYZMGQLNIPID-JOCHJYFZSA-N 0 0 444.560 4.911 50 30 IJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000061899904 520396994 /nfs/dbraw/zinc/39/69/94/520396994.db2.gz UAARFLVRIFKWRS-XUKXGFMLSA-N 0 0 425.554 4.682 50 30 IJEARN CCN(CC)/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000102947379 520437439 /nfs/dbraw/zinc/43/74/39/520437439.db2.gz ZHMDPWNMNGGOCQ-LVZFUZTISA-N 0 0 429.767 4.580 50 30 IJEARN CCOc1cc(C=C2SC(Nc3ccc(Cl)cc3)=C(C(=O)OC)C2=O)ccc1O ZINC000036257462 520627599 /nfs/dbraw/zinc/62/75/99/520627599.db2.gz ZHPZGUGQXDFMFR-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000844179 520775043 /nfs/dbraw/zinc/77/50/43/520775043.db2.gz VNLWFPRWPATSPO-RUZDIDTESA-N 0 0 447.531 4.545 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761907 520818922 /nfs/dbraw/zinc/81/89/22/520818922.db2.gz CTVIIZGJVLCAJS-NLFFAJNJSA-N 0 0 428.532 4.929 50 30 IJEARN CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 ZINC000013653873 520850072 /nfs/dbraw/zinc/85/00/72/520850072.db2.gz NKQRCPWAUJRMMD-XKZIYDEJSA-N 0 0 440.448 4.608 50 30 IJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(Br)c3)S2)cc1 ZINC000001409395 520861289 /nfs/dbraw/zinc/86/12/89/520861289.db2.gz JIJLJWOTVDDEPI-BOPFTXTBSA-N 0 0 433.327 4.748 50 30 IJEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000016293864 520917558 /nfs/dbraw/zinc/91/75/58/520917558.db2.gz HEOHSFLIAGVTKL-XDHUDOTRSA-N 0 0 435.520 4.993 50 30 IJEARN CCN(CC)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012348299 520924433 /nfs/dbraw/zinc/92/44/33/520924433.db2.gz BLFQUCCNHHBNNH-JOCHJYFZSA-N 0 0 428.536 4.576 50 30 IJEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)cc3)S2)cc1 ZINC000013424216 521102776 /nfs/dbraw/zinc/10/27/76/521102776.db2.gz XHBYLXPQWNYACI-YQMDHOPXSA-N 0 0 431.945 4.719 50 30 IJEARN CCOC(=O)[C@]1(C)C(N=Nc2ccccc2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000012412364 521352242 /nfs/dbraw/zinc/35/22/42/521352242.db2.gz GFTJGGHFCYGVKW-PZJRDQNCSA-N 0 0 440.503 4.596 50 30 IJEARN CCOc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020558828 521513998 /nfs/dbraw/zinc/51/39/98/521513998.db2.gz DMJNBXUGNPSWTC-LFVJCYFKSA-N 0 0 448.544 4.880 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000006442929 522881585 /nfs/dbraw/zinc/88/15/85/522881585.db2.gz ROTSCGJYQNSWEQ-DFBJGRDBSA-N 0 0 447.531 4.547 50 30 IJEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000100297657 522952861 /nfs/dbraw/zinc/95/28/61/522952861.db2.gz LHWQRKLSVSLESV-BVYAJCBJSA-N 0 0 441.483 4.892 50 30 IJEARN CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000034377751 523422879 /nfs/dbraw/zinc/42/28/79/523422879.db2.gz UGOSNZOLYFIZAU-RCRZSSQQSA-N 0 0 446.370 4.702 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c(OC)c1OC ZINC000012862887 523425720 /nfs/dbraw/zinc/42/57/20/523425720.db2.gz USIGISXHQAKLNI-BKUYFWCQSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012487806 523567994 /nfs/dbraw/zinc/56/79/94/523567994.db2.gz MMEKNTOZAXNHIM-HSZRJFAPSA-N 0 0 428.488 4.997 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2C)c1C ZINC000032973167 523635379 /nfs/dbraw/zinc/63/53/79/523635379.db2.gz KGRJJTBCWQCFAO-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032972191 523638455 /nfs/dbraw/zinc/63/84/55/523638455.db2.gz KAEBRJQEGYOMNA-UHFFFAOYSA-N 0 0 435.547 4.982 50 30 IJEARN COc1ccc(C(F)(F)F)cc1NC(=O)C(Br)(C(F)(F)F)C(F)(F)F ZINC000068574714 523796589 /nfs/dbraw/zinc/79/65/89/523796589.db2.gz CMFJADLAJMZEFD-UHFFFAOYSA-N 0 0 448.079 4.911 50 30 IJEARN CCc1ccc(CCOc2ccc(/C=C\C(=O)c3ccc(S(C)(=O)=O)cc3)cc2)nc1 ZINC000097475320 523917623 /nfs/dbraw/zinc/91/76/23/523917623.db2.gz JFJIDVAYKYRGSH-CHHVJCJISA-N 0 0 435.545 4.565 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000008780560 524051997 /nfs/dbraw/zinc/05/19/97/524051997.db2.gz CAQUCIBDGQDLEA-NVQXNPDNSA-N 0 0 445.559 4.800 50 30 IJEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)cc1OC ZINC000040139571 524074815 /nfs/dbraw/zinc/07/48/15/524074815.db2.gz UVBFHDBJJIBZKW-XVNBXDOJSA-N 0 0 428.699 4.676 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)c1 ZINC000036611866 524171980 /nfs/dbraw/zinc/17/19/80/524171980.db2.gz CBMSZUZTXORZEV-AWEZNQCLSA-N 0 0 440.834 4.716 50 30 IJEARN Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)c1 ZINC000012418672 524182605 /nfs/dbraw/zinc/18/26/05/524182605.db2.gz LTJGCVVUAJISKE-MDZDMXLPSA-N 0 0 432.911 4.641 50 30 IJEARN COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000089368959 524532029 /nfs/dbraw/zinc/53/20/29/524532029.db2.gz DZCVSLOCAWIXSS-IBGZPJMESA-N 0 0 428.536 4.601 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 ZINC000013570867 524802594 /nfs/dbraw/zinc/80/25/94/524802594.db2.gz CAJIWINKXROJJS-QHCPKHFHSA-N 0 0 440.455 4.928 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000013148303 524895695 /nfs/dbraw/zinc/89/56/95/524895695.db2.gz OWQOSNVXQKFZKK-UHFFFAOYSA-N 0 0 428.488 4.678 50 30 IJEARN Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c1nc(C)n(-c1ccccc1)c2=O ZINC000009158399 525041047 /nfs/dbraw/zinc/04/10/47/525041047.db2.gz WQRNAXPTABXMRN-LQKURTRISA-N 0 0 444.498 4.783 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000628631 525218868 /nfs/dbraw/zinc/21/88/68/525218868.db2.gz YOKBYGWGNSFDNG-XMMPIXPASA-N 0 0 447.531 4.748 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC ZINC000013127008 525226871 /nfs/dbraw/zinc/22/68/71/525226871.db2.gz XFZJHZNMYAZSAP-JOCHJYFZSA-N 0 0 448.548 4.610 50 30 IJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1 ZINC000263584762 525236819 /nfs/dbraw/zinc/23/68/19/525236819.db2.gz AHCBRKZRFLJYLK-CVHFWEDTSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1OC ZINC000008992683 525277161 /nfs/dbraw/zinc/27/71/61/525277161.db2.gz SIUCQOFLLIPVQT-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013319868 525385241 /nfs/dbraw/zinc/38/52/41/525385241.db2.gz VRYNESHSSVWTNJ-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC ZINC000013127010 525394265 /nfs/dbraw/zinc/39/42/65/525394265.db2.gz XFZJHZNMYAZSAP-QFIPXVFZSA-N 0 0 448.548 4.610 50 30 IJEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c4c(c5c3CCCC5)CCCC4)nc2c1 ZINC000012371488 525480458 /nfs/dbraw/zinc/48/04/58/525480458.db2.gz AHKPVRARDSITJB-UHFFFAOYSA-N 0 0 446.576 4.932 50 30 IJEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=C[C@@H]4CC=C(CCC=C(C)C)C[C@H]4C)c3=O)c2c1 ZINC000012659560 525481299 /nfs/dbraw/zinc/48/12/99/525481299.db2.gz ZTMKRAFIEVYSGH-PGJYSAGASA-N 0 0 434.540 4.733 50 30 IJEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 ZINC000012812504 525926997 /nfs/dbraw/zinc/92/69/97/525926997.db2.gz KGDCRFHLXQRDJU-AWEZNQCLSA-N 0 0 425.282 4.664 50 30 IJEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCCC1 ZINC000012569108 526174620 /nfs/dbraw/zinc/17/46/20/526174620.db2.gz WUJXZAKIYFAWPO-GOSISDBHSA-N 0 0 436.625 4.948 50 30 IJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2Cl)c1 ZINC000064874253 526203887 /nfs/dbraw/zinc/20/38/87/526203887.db2.gz WEFHCZVBWLLZTQ-JOCHJYFZSA-N 0 0 448.910 4.819 50 30 IJEARN O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001315834 526446155 /nfs/dbraw/zinc/44/61/55/526446155.db2.gz VHKPZNOEECKNKU-UHFFFAOYSA-N 0 0 448.818 4.756 50 30 IJEARN N#CCCn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(-c2ccc(Br)cc2)n1 ZINC000007017988 526466354 /nfs/dbraw/zinc/46/63/54/526466354.db2.gz RNDKRJZKSOHLPE-UYRXBGFRSA-N 0 0 447.292 4.571 50 30 IJEARN N#C[C@H](c1ccccc1)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1Cl ZINC000040114438 526510777 /nfs/dbraw/zinc/51/07/77/526510777.db2.gz ZVIUNLCIEANJII-HXUWFJFHSA-N 0 0 445.906 4.750 50 30 IJEARN N#Cc1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)c1 ZINC000023989386 526729426 /nfs/dbraw/zinc/72/94/26/526729426.db2.gz NUTZYYSASXYADB-UHFFFAOYSA-N 0 0 434.546 4.916 50 30 IJEARN N=C(CSc1ccc(C(F)(F)F)cn1)NOC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000012369708 526814731 /nfs/dbraw/zinc/81/47/31/526814731.db2.gz IXOGPSYRWODWGK-UHFFFAOYSA-N 0 0 438.353 4.732 50 30 IJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000040382623 527132769 /nfs/dbraw/zinc/13/27/69/527132769.db2.gz ZIYOACVARVRGBS-GOSISDBHSA-N 0 0 444.922 4.579 50 30 IJEARN O=S(=O)(CNC(=NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 ZINC000012574845 527180035 /nfs/dbraw/zinc/18/00/35/527180035.db2.gz DULPEKMTNRUXBN-UHFFFAOYSA-N 0 0 443.981 4.505 50 30 IJEARN O=[N+]([O-])c1cccc(-c2ccc(C=NNc3ccc(I)cc3)o2)c1 ZINC000009934773 527381614 /nfs/dbraw/zinc/38/16/14/527381614.db2.gz DIXUSYGUVDIXND-ODLFYWEKSA-N 0 0 433.205 4.905 50 30 IJEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1c(C)nn2c3ccccc3n(C)c12 ZINC000012687265 527526837 /nfs/dbraw/zinc/52/68/37/527526837.db2.gz LQOXCMKIBFWUKD-BUHFOSPRSA-N 0 0 427.483 4.972 50 30 IJEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=NNc1ccc([N+](=O)[O-])cc1)CC(C)(C)C2 ZINC000100821121 527532574 /nfs/dbraw/zinc/53/25/74/527532574.db2.gz UPSKUISTSNBUTG-CLCOLTQESA-N 0 0 434.456 4.786 50 30 IJEARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1 ZINC000002253111 527585006 /nfs/dbraw/zinc/58/50/06/527585006.db2.gz QKBGTUKLKPXICL-GOSISDBHSA-N 0 0 435.846 4.705 50 30 IJEARN FC(F)(F)C(F)(F)CO[C@@](F)(Br)[C@@](F)(Br)C(F)(F)F ZINC000095676725 527663159 /nfs/dbraw/zinc/66/31/59/527663159.db2.gz XLBTXLUOMWOOEO-IUYQGCFVSA-N 0 0 439.869 4.842 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br ZINC000000624417 555511765 /nfs/dbraw/zinc/51/17/65/555511765.db2.gz WXALYOQZEKPJKA-WOJBJXKFSA-N 0 0 439.353 4.958 50 30 IJEARN CSc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000707952 555545326 /nfs/dbraw/zinc/54/53/26/555545326.db2.gz QCWNEXDDHRHROP-VGSWGCGISA-N 0 0 441.593 4.735 50 30 biogenic IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000707937 555545368 /nfs/dbraw/zinc/54/53/68/555545368.db2.gz VZDBMFDIVHQSSH-QMHKHESXSA-N 0 0 437.923 4.883 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000781639 555555629 /nfs/dbraw/zinc/55/56/29/555555629.db2.gz DVOXKVZRXWDEIQ-HJPURHCSSA-N 0 0 437.923 4.883 50 30 IJEARN C=C(C)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000804407 555559566 /nfs/dbraw/zinc/55/95/66/555559566.db2.gz IEKZDSRRHKNUCX-HSZRJFAPSA-N 0 0 439.552 4.817 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000847667 555569951 /nfs/dbraw/zinc/56/99/51/555569951.db2.gz KIUQBEUCGWSUCI-RUZDIDTESA-N 0 0 431.532 4.969 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000001130272 555643927 /nfs/dbraw/zinc/64/39/27/555643927.db2.gz ALDXIBUPABVCPB-RBZFPXEDSA-N 0 0 431.410 4.833 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001148657 555654945 /nfs/dbraw/zinc/65/49/45/555654945.db2.gz FYZSTPGBMWZJFN-DEOSSOPVSA-N 0 0 442.515 4.992 50 30 IJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000001202353 555679091 /nfs/dbraw/zinc/67/90/91/555679091.db2.gz URQSZZFTNKTGRR-OAQYLSRUSA-N 0 0 433.895 4.584 50 30 IJEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@H](C)C2 ZINC000002765679 555814011 /nfs/dbraw/zinc/81/40/11/555814011.db2.gz LNGCEQPUVUPRHG-ZETCQYMHSA-N 0 0 435.361 4.821 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 ZINC000002771731 555816081 /nfs/dbraw/zinc/81/60/81/555816081.db2.gz ZRSZPQVCDJOBPT-CJAUYULYSA-N 0 0 447.531 4.716 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(Br)c1 ZINC000002844223 555836955 /nfs/dbraw/zinc/83/69/55/555836955.db2.gz KGMJHRKZRGUPPI-VBKZILBWSA-N 0 0 442.309 4.577 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002928196 555863714 /nfs/dbraw/zinc/86/37/14/555863714.db2.gz YNGOQBWTGSOKOZ-CLOONOSVSA-N 0 0 445.515 4.730 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000003616512 555941067 /nfs/dbraw/zinc/94/10/67/555941067.db2.gz KUIWOBNIBDXGPN-QMHKHESXSA-N 0 0 441.549 4.591 50 30 IJEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002246190 556067340 /nfs/dbraw/zinc/06/73/40/556067340.db2.gz DNQNCCAGNVRXIM-BRJLIKDPSA-N 0 0 430.855 4.548 50 30 IJEARN C/C(=N/OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1 ZINC000008387388 556162772 /nfs/dbraw/zinc/16/27/72/556162772.db2.gz JMNDCCQINHAKTC-FMCGGJTJSA-N 0 0 432.343 4.640 50 30 IJEARN CCOc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008426802 556169382 /nfs/dbraw/zinc/16/93/82/556169382.db2.gz IYXWFOIAWRYFPJ-VWLOTQADSA-N 0 0 447.531 4.675 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000008433276 556172756 /nfs/dbraw/zinc/17/27/56/556172756.db2.gz PNPHORJHXXQVLL-QFIPXVFZSA-N 0 0 437.536 4.526 50 30 IJEARN CCOc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008439391 556175919 /nfs/dbraw/zinc/17/59/19/556175919.db2.gz YZAFNVVEQNRXPO-RUZDIDTESA-N 0 0 431.532 4.839 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1 ZINC000008440218 556176150 /nfs/dbraw/zinc/17/61/50/556176150.db2.gz NIFFMYVWTUORQX-QFIPXVFZSA-N 0 0 449.938 4.822 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C\c2ccc(Br)cc2)c1=O ZINC000097474801 556216755 /nfs/dbraw/zinc/21/67/55/556216755.db2.gz PBEBYTWSVFEKNL-YHYXMXQVSA-N 0 0 437.131 4.900 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009069188 556245155 /nfs/dbraw/zinc/24/51/55/556245155.db2.gz ZIZMGODUDKAFJA-NRFANRHFSA-N 0 0 434.517 4.710 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009185712 556250576 /nfs/dbraw/zinc/25/05/76/556250576.db2.gz ZDEPUGOYKDNXOD-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009358837 556285447 /nfs/dbraw/zinc/28/54/47/556285447.db2.gz JDYRGFKDWPJHRQ-VOIUYBSRSA-N 0 0 443.474 4.928 50 30 IJEARN Cc1ccc([C@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009429826 556290838 /nfs/dbraw/zinc/29/08/38/556290838.db2.gz TXXHIMWPEUGGQC-HXUWFJFHSA-N 0 0 437.503 4.662 50 30 IJEARN CC(=O)Nc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009592389 556301464 /nfs/dbraw/zinc/30/14/64/556301464.db2.gz HJIXWMUMOHBJLH-OAQYLSRUSA-N 0 0 442.519 4.737 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009850942 556314284 /nfs/dbraw/zinc/31/42/84/556314284.db2.gz BZDAXNYSRSFCJQ-VGLIXDPASA-N 0 0 426.300 4.723 50 30 IJEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2ccccc2Cl)s1 ZINC000013894668 556328680 /nfs/dbraw/zinc/32/86/80/556328680.db2.gz HJQOTMWQKRBJSD-LSFURLLWSA-N 0 0 426.841 4.924 50 30 IJEARN COc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1O ZINC000014010253 556354826 /nfs/dbraw/zinc/35/48/26/556354826.db2.gz OYJUXOCIPXZXAI-ZSOIEALJSA-N 0 0 439.718 4.708 50 30 IJEARN CC(C)CCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032829757 556416484 /nfs/dbraw/zinc/41/64/84/556416484.db2.gz UIBAJPLFXDIBRJ-FQEVSTJZSA-N 0 0 426.517 4.656 50 30 IJEARN Cc1nnc(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)n1-c1ccccc1C ZINC000032865513 556450720 /nfs/dbraw/zinc/45/07/20/556450720.db2.gz WVPVHLOQUXJAME-GOSISDBHSA-N 0 0 445.573 4.976 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2ccc(OCC)cc2)c(C)n1 ZINC000032972769 556591174 /nfs/dbraw/zinc/59/11/74/556591174.db2.gz DILIRCKXYXDSNZ-UHFFFAOYSA-N 0 0 433.556 4.707 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973019 556591958 /nfs/dbraw/zinc/59/19/58/556591958.db2.gz DJRWSFJADJRXEI-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(C)c2)c1C ZINC000032973273 556593702 /nfs/dbraw/zinc/59/37/02/556593702.db2.gz VFVOILVZYOBGPQ-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1ccccc1C)NCCc1c(C)nn(CC)c1C ZINC000032973343 556593913 /nfs/dbraw/zinc/59/39/13/556593913.db2.gz SJKUJZJUOCTBCH-UHFFFAOYSA-N 0 0 431.584 4.831 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(Cl)cc2C)c1C ZINC000032973482 556594323 /nfs/dbraw/zinc/59/43/23/556594323.db2.gz LSJBAKAQIISGCD-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN C=CCOc1ccc([C@@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000003640747 556602967 /nfs/dbraw/zinc/60/29/67/556602967.db2.gz ZNEQKTQJJYQWCK-QFIPXVFZSA-N 0 0 434.521 4.660 50 30 IJEARN CC(=O)Nc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1 ZINC000032984272 556604098 /nfs/dbraw/zinc/60/40/98/556604098.db2.gz KVKFLBAFJHXNNC-UHFFFAOYSA-N 0 0 446.528 4.912 50 30 IJEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccccc1C#N ZINC000032997561 556609244 /nfs/dbraw/zinc/60/92/44/556609244.db2.gz VWTYSCIEDPMBNI-QHCPKHFHSA-N 0 0 445.548 4.911 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 ZINC000016741370 556635087 /nfs/dbraw/zinc/63/50/87/556635087.db2.gz NYXLMVUGVZNTJK-HXUWFJFHSA-N 0 0 427.884 4.512 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 ZINC000016741371 556635135 /nfs/dbraw/zinc/63/51/35/556635135.db2.gz NYXLMVUGVZNTJK-FQEVSTJZSA-N 0 0 427.884 4.512 50 30 IJEARN O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097360 556661740 /nfs/dbraw/zinc/66/17/40/556661740.db2.gz HFPHKLUMSXQRCY-ABAIWWIYSA-N 0 0 431.275 4.906 50 30 IJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc(OC)c1OC ZINC000011869048 556667841 /nfs/dbraw/zinc/66/78/41/556667841.db2.gz XQOZMCYVRLOQRI-NHDPSOOVSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002374877 556761060 /nfs/dbraw/zinc/76/10/60/556761060.db2.gz OPNFNWOOJDYCHT-STBIYBPSSA-N 0 0 438.535 4.669 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000206589489 556767660 /nfs/dbraw/zinc/76/76/60/556767660.db2.gz VUKCCFWUEPCRKK-KSFYIVLOSA-N 0 0 432.875 4.816 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019535963 556794142 /nfs/dbraw/zinc/79/41/42/556794142.db2.gz LRTDHPDQLDCIJW-OAQYLSRUSA-N 0 0 445.943 4.898 50 30 IJEARN COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019536474 556794156 /nfs/dbraw/zinc/79/41/56/556794156.db2.gz GIURNMXGBOXESZ-QFIPXVFZSA-N 0 0 425.525 4.548 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019646091 556840265 /nfs/dbraw/zinc/84/02/65/556840265.db2.gz LHOPGBMTJNPIDZ-IQGLISFBSA-N 0 0 447.531 4.629 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000019760944 556904370 /nfs/dbraw/zinc/90/43/70/556904370.db2.gz ANRVKJNHUVIXFI-MWTRTKDXSA-N 0 0 437.923 4.883 50 30 IJEARN O=C(NC(N1CCCC[C@@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019848001 556930185 /nfs/dbraw/zinc/93/01/85/556930185.db2.gz XAUYOSYXOCHEHE-MRXNPFEDSA-N 0 0 449.370 4.999 50 30 biogenic IJEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019990455 556956717 /nfs/dbraw/zinc/95/67/17/556956717.db2.gz VMVMLIKSSUMALJ-QHCPKHFHSA-N 0 0 437.536 4.702 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1c(F)cccc1Cl ZINC000097104960 556987664 /nfs/dbraw/zinc/98/76/64/556987664.db2.gz LQRCVQKNSGTJBC-AOMKIAJQSA-N 0 0 432.875 4.816 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br ZINC000023198208 557046872 /nfs/dbraw/zinc/04/68/72/557046872.db2.gz UMXNZAYMFIWYPU-UHFFFAOYSA-N 0 0 431.149 4.593 50 30 IJEARN COc1ccc(O[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C#N)cc2)cc1 ZINC000048324944 557065627 /nfs/dbraw/zinc/06/56/27/557065627.db2.gz WZXWQCHQXCWHIV-IZZNHLLZSA-N 0 0 437.499 4.622 50 30 IJEARN Cc1c(C#N)c(NC(=O)/C=C\c2ccc(Br)cc2)sc1C(=O)OC(C)C ZINC000033288741 557066063 /nfs/dbraw/zinc/06/60/63/557066063.db2.gz GUKWLQJFFOZZOY-TWGQIWQCSA-N 0 0 433.327 4.908 50 30 IJEARN CCCCCCCCOC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098050460 557097147 /nfs/dbraw/zinc/09/71/47/557097147.db2.gz BPUZJMFUQNRCTP-HDLCADABSA-N 0 0 445.559 4.782 50 30 IJEARN Cc1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2 ZINC000033317854 557099401 /nfs/dbraw/zinc/09/94/01/557099401.db2.gz RJWXCPYFNGLWER-UHFFFAOYSA-N 0 0 428.561 4.551 50 30 IJEARN C=CCSc1nnc(Cc2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1 ZINC000002701973 557119864 /nfs/dbraw/zinc/11/98/64/557119864.db2.gz LEYPHZBFBSACIF-UHFFFAOYSA-N 0 0 446.605 4.995 50 30 IJEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(F)cc3)nc(Nc3ccccc3)n2)cc1 ZINC000014921259 557121278 /nfs/dbraw/zinc/12/12/78/557121278.db2.gz UJTFSXOWPDQVID-ZVHZXABRSA-N 0 0 444.430 4.852 50 30 IJEARN COc1ccc([C@@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 ZINC000014929512 557122609 /nfs/dbraw/zinc/12/26/09/557122609.db2.gz SJUWTMVSXJHUAL-VWLOTQADSA-N 0 0 442.563 4.809 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000016399788 557150471 /nfs/dbraw/zinc/15/04/71/557150471.db2.gz OBTMPLBPPALFSK-UPCLLVRISA-N 0 0 442.544 4.538 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000016399785 557150492 /nfs/dbraw/zinc/15/04/92/557150492.db2.gz OBTMPLBPPALFSK-GYCJOSAFSA-N 0 0 442.544 4.538 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 ZINC000009303792 557186131 /nfs/dbraw/zinc/18/61/31/557186131.db2.gz BYJCJJDLDGGEDR-ZDUSSCGKSA-N 0 0 442.928 4.633 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796012 557204460 /nfs/dbraw/zinc/20/44/60/557204460.db2.gz PEDRYKCDCSAPDE-QHCPKHFHSA-N 0 0 447.487 4.508 50 30 IJEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 ZINC000025539245 557213695 /nfs/dbraw/zinc/21/36/95/557213695.db2.gz DSBQURVMBNENMM-KOEQRZSOSA-N 0 0 439.581 4.825 50 30 IJEARN O=C(N[C@H]1C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F ZINC000247751050 557213748 /nfs/dbraw/zinc/21/37/48/557213748.db2.gz UPKLZMCITMIUFN-MYJAWHEDSA-N 0 0 438.290 4.662 50 30 IJEARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)c2ccccc2C1=O ZINC000101022132 557214489 /nfs/dbraw/zinc/21/44/89/557214489.db2.gz YHAOXSBRWJFSQU-UHFFFAOYSA-N 0 0 433.485 4.975 50 30 IJEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1 ZINC000025693449 557222328 /nfs/dbraw/zinc/22/23/28/557222328.db2.gz JPXBVIHKOLJDDG-DJJIWSAGSA-N 0 0 429.388 4.690 50 30 IJEARN C=Cc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 ZINC000097950863 557230610 /nfs/dbraw/zinc/23/06/10/557230610.db2.gz HNJBGQAYHHAUIN-UHFFFAOYSA-N 0 0 426.210 4.564 50 30 IJEARN CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000027020950 557255225 /nfs/dbraw/zinc/25/52/25/557255225.db2.gz PWPACRRTRPKNOR-NQIIRXRSSA-N 0 0 441.549 4.684 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl ZINC000101231652 557264109 /nfs/dbraw/zinc/26/41/09/557264109.db2.gz KYIHVQZQRJWKQA-GROYHEBESA-N 0 0 432.701 4.710 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287361 557268012 /nfs/dbraw/zinc/26/80/12/557268012.db2.gz KEULLOFBYQLEAI-ZHHPLPSFSA-N 0 0 426.472 4.581 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1C#N ZINC000014018006 557282557 /nfs/dbraw/zinc/28/25/57/557282557.db2.gz QSAHTBVEKGMKSI-UHFFFAOYSA-N 0 0 425.514 4.856 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 ZINC000101514665 557290698 /nfs/dbraw/zinc/29/06/98/557290698.db2.gz NWKVQUNSCOJKJS-QIEPSYMVSA-N 0 0 440.521 4.592 50 30 IJEARN O=c1c(C=[NH+]CCCn2ccnc2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000101875977 557304400 /nfs/dbraw/zinc/30/44/00/557304400.db2.gz DKTQZVGUFYQSGA-BUVRLJJBSA-N 0 0 428.521 4.560 50 30 IJEARN O=C(NC(=S)Nc1ccccc1C#Cc1ccccc1)c1ccc(Br)cc1 ZINC000002903221 557313773 /nfs/dbraw/zinc/31/37/73/557313773.db2.gz HCPGUEUKPRDILL-UHFFFAOYSA-N 0 0 435.346 4.976 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102368697 557318048 /nfs/dbraw/zinc/31/80/48/557318048.db2.gz LCUMJTPPJIWSNP-SBXHHDGASA-N 0 0 442.515 4.799 50 30 IJEARN C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000000834868 557330188 /nfs/dbraw/zinc/33/01/88/557330188.db2.gz QVQIUUMKHSPZLV-UHFFFAOYSA-N 0 0 439.537 4.522 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102508261 557337868 /nfs/dbraw/zinc/33/78/68/557337868.db2.gz HTFOWIPLDZXGSL-MOBKVPTQSA-N 0 0 433.460 4.530 50 30 IJEARN CCCCCCCCN1C(=O)C(=CNc2ccc(C)cc2O)C(=O)N(CCCC)C1=O ZINC000100167847 557340015 /nfs/dbraw/zinc/34/00/15/557340015.db2.gz KDVZNVYTYPLTQS-HTXNQAPBSA-N 0 0 429.561 4.948 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102525169 557353052 /nfs/dbraw/zinc/35/30/52/557353052.db2.gz HJKONSBHYDJXIJ-LFVOPCPISA-N 0 0 434.319 4.760 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102643002 557363436 /nfs/dbraw/zinc/36/34/36/557363436.db2.gz GFGDSWNXNSYHBE-CRJQIMHWSA-N 0 0 439.511 4.674 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)[C@@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 ZINC000023504751 557364221 /nfs/dbraw/zinc/36/42/21/557364221.db2.gz YFNMKLPTQOJWJE-GOSISDBHSA-N 0 0 431.565 4.881 50 30 IJEARN C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1)c1ccccc1 ZINC000102703735 557366045 /nfs/dbraw/zinc/36/60/45/557366045.db2.gz QUJKLQMUQPLXGG-RCLSDMTESA-N 0 0 427.552 4.597 50 30 IJEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000011690585 557369784 /nfs/dbraw/zinc/36/97/84/557369784.db2.gz LBROHDNNLMMEOF-LWROZRRASA-N 0 0 439.581 4.601 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000102771527 557381876 /nfs/dbraw/zinc/38/18/76/557381876.db2.gz JOPBGYFRAMTGQV-KZVIGXRYSA-N 0 0 445.540 4.736 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000102801396 557390953 /nfs/dbraw/zinc/39/09/53/557390953.db2.gz MHRSCWLCSGGACG-JBCNATCCSA-N 0 0 435.863 4.681 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102866088 557404459 /nfs/dbraw/zinc/40/44/59/557404459.db2.gz GABOWALXTHBLET-ZHHPLPSFSA-N 0 0 444.487 4.505 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000102881910 557408136 /nfs/dbraw/zinc/40/81/36/557408136.db2.gz RVRGINQXCLKIKC-YDJIHCHBSA-N 0 0 434.517 4.785 50 30 IJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000102932611 557413167 /nfs/dbraw/zinc/41/31/67/557413167.db2.gz WJKBRXZPOGJMOR-WOOAAIBNSA-N 0 0 448.525 4.993 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102930070 557414034 /nfs/dbraw/zinc/41/40/34/557414034.db2.gz KPMMIGRMHRKJBV-MRJHHRETSA-N 0 0 434.517 4.554 50 30 IJEARN CCCCCCCCCC(=O)NCCNC(=O)c1csc(COc2ccccc2F)n1 ZINC000102998305 557415114 /nfs/dbraw/zinc/41/51/14/557415114.db2.gz PQVSWXURGTYRKP-UHFFFAOYSA-N 0 0 449.592 4.848 50 30 IJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(F)c(F)c2)cc1 ZINC000044859349 557538585 /nfs/dbraw/zinc/53/85/85/557538585.db2.gz YNJSUQWQJWLXQX-JOCHJYFZSA-N 0 0 434.446 4.744 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 ZINC000002300501 560186807 /nfs/dbraw/zinc/18/68/07/560186807.db2.gz CWXXSXSKGKICTR-UHFFFAOYSA-N 0 0 428.602 4.623 50 30 biogenic,in-vitro IJEARN C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 ZINC000000900722 562919551 /nfs/dbraw/zinc/91/95/51/562919551.db2.gz VGXCVJYJBDMTEG-GYSYKLTISA-N 0 0 448.543 4.625 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc(Br)cn3)o1)CCCCC2 ZINC000002487618 562928196 /nfs/dbraw/zinc/92/81/96/562928196.db2.gz LCERXWIRJHYLSX-UHFFFAOYSA-N 0 0 445.342 4.741 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 ZINC000006089782 562946131 /nfs/dbraw/zinc/94/61/31/562946131.db2.gz HOEODLNKJVUQIM-QFIPXVFZSA-N 0 0 432.451 4.711 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nc(C)co3)n2)cc1 ZINC000008666258 562960458 /nfs/dbraw/zinc/96/04/58/562960458.db2.gz AKDNRSWTYQHZQM-UHFFFAOYSA-N 0 0 448.426 4.675 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3NCc3ccco3)sc2C1 ZINC000008671243 562960840 /nfs/dbraw/zinc/96/08/40/562960840.db2.gz SDBYKVFCYXCLGP-HNNXBMFYSA-N 0 0 449.532 4.745 50 30 IJEARN CN(/N=C/c1c[nH]c2ccccc12)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000008680400 562961578 /nfs/dbraw/zinc/96/15/78/562961578.db2.gz NKQCPSVTSXJNLY-KIBLKLHPSA-N 0 0 430.270 4.630 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 ZINC000009463329 562971501 /nfs/dbraw/zinc/97/15/01/562971501.db2.gz WTKAJEKSYCDIFE-OAQYLSRUSA-N 0 0 430.416 4.521 50 30 IJEARN N#Cc1cccc(C(=O)N2CCCN(c3nc4ccccc4nc3-c3ccccc3)CC2)c1 ZINC000025141910 568639456 /nfs/dbraw/zinc/63/94/56/568639456.db2.gz HXEPYYUGFPNYFE-UHFFFAOYSA-N 0 0 433.515 4.521 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2ccccc2c1=O ZINC000000939379 568640752 /nfs/dbraw/zinc/64/07/52/568640752.db2.gz QHYRRNSVBFLQRX-UHFFFAOYSA-N 0 0 429.545 4.965 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000001010012 568651445 /nfs/dbraw/zinc/65/14/45/568651445.db2.gz GWAINBVGBLZXSE-YJYMSZOUSA-N 0 0 444.314 4.851 50 30 IJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000001026806 568653400 /nfs/dbraw/zinc/65/34/00/568653400.db2.gz KZAFXHLVGZUMSI-RBZQAINGSA-N 0 0 427.928 4.747 50 30 IJEARN O=C(c1ccccc1)C1C(=Nc2ccc(Br)cc2)C(=O)N[C@@H]1c1ccccc1 ZINC000001102281 568660328 /nfs/dbraw/zinc/66/03/28/568660328.db2.gz WLFPPPVFACLARH-HXUWFJFHSA-N 0 0 433.305 4.869 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)C1=O ZINC000034734354 568737603 /nfs/dbraw/zinc/73/76/03/568737603.db2.gz LPDMVUGGYZBNFZ-UHFFFAOYSA-N 0 0 442.494 4.711 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccsc3)CC(=O)O4)C2=O)cc1 ZINC000263586716 568759474 /nfs/dbraw/zinc/75/94/74/568759474.db2.gz XDPCXWDGXPEYRK-KCBNLNMNSA-N 0 0 432.453 4.592 50 30 biogenic IJEARN O=C1c2ccc3c(c2OC1=Cc1ccccc1)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000263586502 568759488 /nfs/dbraw/zinc/75/94/88/568759488.db2.gz VBGOMNXTMVOJKL-WQFTWXBESA-N 0 0 435.435 4.998 50 30 biogenic IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000001414757 568790363 /nfs/dbraw/zinc/79/03/63/568790363.db2.gz QSYZNKKRKUJYJO-QHCPKHFHSA-N 0 0 441.462 4.523 50 30 IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000001414760 568790421 /nfs/dbraw/zinc/79/04/21/568790421.db2.gz AZINQFOKMWOWTC-HSZRJFAPSA-N 0 0 441.462 4.523 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001436425 568800109 /nfs/dbraw/zinc/80/01/09/568800109.db2.gz SQYMXGAJBVRCGG-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009445605 568819025 /nfs/dbraw/zinc/81/90/25/568819025.db2.gz NXFWHMFESKHNHB-CYBMUJFWSA-N 0 0 428.554 4.883 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(O)c1)Nc1ccc(Br)cc1-2 ZINC000009601910 568819172 /nfs/dbraw/zinc/81/91/72/568819172.db2.gz GUQIGJAGAPWMGS-KRWDZBQOSA-N 0 0 443.326 4.788 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccco3)c2c1=O ZINC000001465331 568820268 /nfs/dbraw/zinc/82/02/68/568820268.db2.gz KDHLHULMSVQIAC-UHFFFAOYSA-N 0 0 437.546 4.943 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000001474124 568822177 /nfs/dbraw/zinc/82/21/77/568822177.db2.gz IZGGDNJNFCHEBB-KRWDZBQOSA-N 0 0 439.562 4.988 50 30 IJEARN C=CCn1c(C)nn(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=S ZINC000014189748 568824963 /nfs/dbraw/zinc/82/49/63/568824963.db2.gz SVDQESZXWXWTHL-UHFFFAOYSA-N 0 0 430.581 4.851 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O ZINC000014190388 568825189 /nfs/dbraw/zinc/82/51/89/568825189.db2.gz YKDCOIRVGOGKMH-OAHLLOKOSA-N 0 0 439.606 4.661 50 30 IJEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CC(C)C)c(C(=O)OC)n2CCOC ZINC000014743563 568826760 /nfs/dbraw/zinc/82/67/60/568826760.db2.gz IZZPTLXCBHKZIC-QGZVFWFLSA-N 0 0 444.576 4.611 50 30 IJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000016196196 568829297 /nfs/dbraw/zinc/82/92/97/568829297.db2.gz WIZVCQYHQDTINI-PDGQHHTCSA-N 0 0 428.491 4.574 50 30 IJEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2 ZINC000016792012 568830111 /nfs/dbraw/zinc/83/01/11/568830111.db2.gz UBOZXEOVPXRTCU-SFHVURJKSA-N 0 0 448.592 4.960 50 30 IJEARN C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000000673195 568831991 /nfs/dbraw/zinc/83/19/91/568831991.db2.gz ZQNPAASLSLJOJN-UHFFFAOYSA-N 0 0 427.961 4.769 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000678329 568832051 /nfs/dbraw/zinc/83/20/51/568832051.db2.gz QHQJIUMACZIZQM-UHFFFAOYSA-N 0 0 426.563 4.506 50 30 IJEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000000947707 568832525 /nfs/dbraw/zinc/83/25/25/568832525.db2.gz WBUOEOZORLXOFT-UHFFFAOYSA-N 0 0 439.606 4.724 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)C1=O ZINC000001076828 568832771 /nfs/dbraw/zinc/83/27/71/568832771.db2.gz SZMKVRVDUMFUAH-QHCPKHFHSA-N 0 0 442.353 4.676 50 30 IJEARN CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)c2ccc(C#N)cc2)c1C ZINC000085711205 568835033 /nfs/dbraw/zinc/83/50/33/568835033.db2.gz KAESONIAFFZKHD-UHFFFAOYSA-N 0 0 445.519 4.531 50 30 IJEARN C=CCC1(O)[C@H](C)[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C ZINC000022215445 568837079 /nfs/dbraw/zinc/83/70/79/568837079.db2.gz BXFWZVIPUFEVJH-PXHMUHRZSA-N 0 0 441.568 4.686 50 30 IJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCCc2c[nH]c3ccccc23)nc1C ZINC000030672597 568865707 /nfs/dbraw/zinc/86/57/07/568865707.db2.gz BFFXRZOAMNIPJR-UHFFFAOYSA-N 0 0 438.582 4.627 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@H](CC)c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000010404954 568884419 /nfs/dbraw/zinc/88/44/19/568884419.db2.gz KJHNNDKYSKJFBB-SFHVURJKSA-N 0 0 436.581 4.542 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1ccc(F)cc1 ZINC000252598264 568902821 /nfs/dbraw/zinc/90/28/21/568902821.db2.gz CZBVXLGRZWRFFV-HNNXBMFYSA-N 0 0 426.300 4.723 50 30 IJEARN C=CCn1c(-c2ccccc2)c(NC(=O)OCC)sc1=NN=Cc1ccc(N(C)C)cc1 ZINC000027024713 568939231 /nfs/dbraw/zinc/93/92/31/568939231.db2.gz IXVJGRGGFFSAIZ-FDOXLDNKSA-N 0 0 449.580 4.972 50 30 IJEARN CN(C)[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccc(F)cc1F ZINC000238899658 569137724 /nfs/dbraw/zinc/13/77/24/569137724.db2.gz GYUQCLONIROPKZ-CQSZACIVSA-N 0 0 437.244 4.562 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1c(F)cccc1Cl ZINC000170615406 569146510 /nfs/dbraw/zinc/14/65/10/569146510.db2.gz SEDUWTHKTPGRTO-VGOFRKELSA-N 0 0 432.875 4.816 50 30 IJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(Cl)c2c(c1)OCCO2 ZINC000009883623 569150090 /nfs/dbraw/zinc/15/00/90/569150090.db2.gz RZHVRIVQLVSBRX-UHFFFAOYSA-N 0 0 447.919 4.899 50 30 IJEARN O=C(Oc1ccc(/C=C2/C(=O)ON=C2c2ccc(Cl)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000002076661 569177068 /nfs/dbraw/zinc/17/70/68/569177068.db2.gz DUJNXQCHXZYQLM-DEDYPNTBSA-N 0 0 448.818 4.812 50 30 IJEARN Cc1c(N=Cc2c(O)ccc3cc(Br)ccc32)c(=O)n(-c2ccccc2)n1C ZINC000252426796 569183319 /nfs/dbraw/zinc/18/33/19/569183319.db2.gz LCINCOZXSVEFDR-UHFFFAOYSA-N 0 0 436.309 4.856 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@H](c1cccnc1)CC(=O)O3 ZINC000524734377 569188714 /nfs/dbraw/zinc/18/87/14/569188714.db2.gz YVTDSUHUGWLZKM-WSLMLHKMSA-N 0 0 435.382 4.740 50 30 IJEARN CCCCOc1ccc(C=NNS(=O)(=O)c2ccc3ccccc3c2)cc1OCC ZINC000252590621 569191756 /nfs/dbraw/zinc/19/17/56/569191756.db2.gz ATUFXAKMQCSLES-UHFFFAOYSA-N 0 0 426.538 4.730 50 30 IJEARN COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 ZINC000002205643 569193095 /nfs/dbraw/zinc/19/30/95/569193095.db2.gz RUKCAGUNSGKYII-UHFFFAOYSA-N 0 0 428.286 4.551 50 30 IJEARN CCOC(=O)COc1ccccc1/C=C1\SC(=Nc2ccc(Cl)cc2)N(C)C1=O ZINC000252621342 569201632 /nfs/dbraw/zinc/20/16/32/569201632.db2.gz MWCCMYCRJJARBC-AQEWOIMGSA-N 0 0 430.913 4.516 50 30 IJEARN O=C(CON=Cc1cc(Br)ccc1O)N1c2ccccc2Oc2ccccc21 ZINC000252623466 569202160 /nfs/dbraw/zinc/20/21/60/569202160.db2.gz OSDSKAQXLKEJQS-UHFFFAOYSA-N 0 0 439.265 4.976 50 30 IJEARN CCOCCN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)SC1=Nc1ccccc1 ZINC000252627144 569203407 /nfs/dbraw/zinc/20/34/07/569203407.db2.gz RNMFSXGIINYFAT-ZINKLTMQSA-N 0 0 433.533 4.823 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252627211 569203525 /nfs/dbraw/zinc/20/35/25/569203525.db2.gz ROVSFDMUZJHHOP-LJQANCHMSA-N 0 0 445.972 4.946 50 30 IJEARN COc1ccc(C(C)=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000252627575 569203553 /nfs/dbraw/zinc/20/35/53/569203553.db2.gz RXFUNBUIOBCEFM-UHFFFAOYSA-N 0 0 427.548 4.815 50 30 IJEARN COCCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252629282 569203843 /nfs/dbraw/zinc/20/38/43/569203843.db2.gz UCQDLXHUUUKMCC-RVNILFKFSA-N 0 0 432.929 4.608 50 30 IJEARN CCN1C(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000252637230 569208179 /nfs/dbraw/zinc/20/81/79/569208179.db2.gz XQIWUACARSMTOD-NVTBELRMSA-N 0 0 432.299 4.981 50 30 IJEARN Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@H]2c2cnn(-c3ccccc3)n2)cc1C ZINC000002278666 569218007 /nfs/dbraw/zinc/21/80/07/569218007.db2.gz GCPJFEMNIXOLSF-UIOOFZCWSA-N 0 0 425.488 4.786 50 30 IJEARN Cc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1C ZINC000027527689 569263314 /nfs/dbraw/zinc/26/33/14/569263314.db2.gz SQXZXERKDWMCMD-UHFFFAOYSA-N 0 0 449.304 4.712 50 30 IJEARN CC[C@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002293065 569268269 /nfs/dbraw/zinc/26/82/69/569268269.db2.gz ZBNDZCYGCUNHBX-XOBRGWDASA-N 0 0 435.549 4.538 50 30 IJEARN CC[C@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002293067 569268278 /nfs/dbraw/zinc/26/82/78/569268278.db2.gz ZBNDZCYGCUNHBX-VBKZILBWSA-N 0 0 435.549 4.538 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc(Br)c1O ZINC000002320343 569274100 /nfs/dbraw/zinc/27/41/00/569274100.db2.gz DPAAEJAVTJDNEI-FBCYGCLPSA-N 0 0 449.157 4.791 50 30 IJEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002347228 569281101 /nfs/dbraw/zinc/28/11/01/569281101.db2.gz MPWMQEIPWLDEOS-OAQYLSRUSA-N 0 0 428.536 4.648 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000002357877 569285977 /nfs/dbraw/zinc/28/59/77/569285977.db2.gz ZYWNHJSLAHQRFL-LFUMJXIHSA-N 0 0 443.544 4.867 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002378204 569289700 /nfs/dbraw/zinc/28/97/00/569289700.db2.gz PCXPCKLIAGBMRT-OGLMXYFKSA-N 0 0 428.540 4.749 50 30 IJEARN C/C(=N/OC/C=C/Cl)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000008873032 569291664 /nfs/dbraw/zinc/29/16/64/569291664.db2.gz LRWILQKGFFGGOI-UAKZWYGZSA-N 0 0 443.308 4.715 50 30 IJEARN N#Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c32)cc1 ZINC000013117599 569310886 /nfs/dbraw/zinc/31/08/86/569310886.db2.gz WRPIPKQZLRCKNO-UHFFFAOYSA-N 0 0 434.546 4.916 50 30 IJEARN CC(C)(CC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)OCC(F)(F)C(F)F ZINC000020034727 569332554 /nfs/dbraw/zinc/33/25/54/569332554.db2.gz BLRNKRSSXMWRLE-UHFFFAOYSA-N 0 0 434.455 4.687 50 30 IJEARN CSc1nc(N2CCN(Cc3ccccc3Cl)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095472183 569372123 /nfs/dbraw/zinc/37/21/23/569372123.db2.gz MIDKTOWLJXKLCC-UHFFFAOYSA-N 0 0 443.016 4.502 50 30 IJEARN COc1ccccc1-c1ccc(C#N)c(SCC(=O)Nc2cccc3ncccc32)n1 ZINC000215676719 569411422 /nfs/dbraw/zinc/41/14/22/569411422.db2.gz OYQYKDPAAHSDAS-UHFFFAOYSA-N 0 0 426.501 4.908 50 30 IJEARN N#Cc1c(N)nc2sc(C(=O)Nc3cccc4ncccc43)c(N)c2c1-c1ccsc1 ZINC000215676862 569411434 /nfs/dbraw/zinc/41/14/34/569411434.db2.gz NKNQKQACZJXDNH-UHFFFAOYSA-N 0 0 442.529 4.861 50 30 IJEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc2c(c1)OCCO2 ZINC000215721065 569413584 /nfs/dbraw/zinc/41/35/84/569413584.db2.gz VMOCWUBVUYMXNQ-DHRITJCHSA-N 0 0 439.924 4.988 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2F)o1 ZINC000002770039 569420800 /nfs/dbraw/zinc/42/08/00/569420800.db2.gz KOJFDJMODDMYPI-HSZRJFAPSA-N 0 0 443.446 4.668 50 30 IJEARN Cc1sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C#N)c1C ZINC000002782483 569421376 /nfs/dbraw/zinc/42/13/76/569421376.db2.gz JLZYXYSEWKQQHE-UHFFFAOYSA-N 0 0 447.280 4.731 50 30 IJEARN Cc1nnc(Sc2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2[N+](=O)[O-])s1 ZINC000002877642 569423850 /nfs/dbraw/zinc/42/38/50/569423850.db2.gz FKMZDMGSDNIEIV-UHFFFAOYSA-N 0 0 431.524 4.708 50 30 IJEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226829230 569429612 /nfs/dbraw/zinc/42/96/12/569429612.db2.gz AKUJOPCVVSTSBO-JIMJEQGWSA-N 0 0 445.478 4.763 50 30 IJEARN N#Cc1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000003027523 569435845 /nfs/dbraw/zinc/43/58/45/569435845.db2.gz PMYBWSVKMBIJIT-GOSISDBHSA-N 0 0 442.799 4.966 50 30 IJEARN C=CCN1c2cc(C(=O)NCc3ccccc3OC)ccc2Sc2ccccc2C1=O ZINC000003040713 569438427 /nfs/dbraw/zinc/43/84/27/569438427.db2.gz PZLLIHOPHFNFEF-UHFFFAOYSA-N 0 0 430.529 4.923 50 30 IJEARN Cc1cccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cc(C)ccc3C)C2=O)c1 ZINC000003041513 569438480 /nfs/dbraw/zinc/43/84/80/569438480.db2.gz TZMGHFGRKIHSDZ-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN CCc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000003042847 569438511 /nfs/dbraw/zinc/43/85/11/569438511.db2.gz XVDFOOBVSZYEQQ-QYQHSDTDSA-N 0 0 432.524 4.626 50 30 IJEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)c(C)c1 ZINC000003042777 569438545 /nfs/dbraw/zinc/43/85/45/569438545.db2.gz HFDHACVOZLVMGL-NFFVHWSESA-N 0 0 446.551 4.988 50 30 IJEARN COc1ccccc1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)Nc1sc(C)c(C)c1C#N ZINC000230132207 569439119 /nfs/dbraw/zinc/43/91/19/569439119.db2.gz CBQADHRYCMWRCD-AHRSYUTCSA-N 0 0 437.565 4.657 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 ZINC000003308036 569445292 /nfs/dbraw/zinc/44/52/92/569445292.db2.gz IVKOOBJRGQUVLE-UHFFFAOYSA-N 0 0 446.919 4.642 50 30 IJEARN N#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 ZINC000003338761 569446757 /nfs/dbraw/zinc/44/67/57/569446757.db2.gz BCUOCXGKTJMCGB-UHFFFAOYSA-N 0 0 426.501 4.886 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccoc1C ZINC000003363054 569447966 /nfs/dbraw/zinc/44/79/66/569447966.db2.gz LZTBLIHLZROBTR-UHFFFAOYSA-N 0 0 432.933 4.734 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)C1=O ZINC000004171934 569460658 /nfs/dbraw/zinc/46/06/58/569460658.db2.gz GKRQJVDNYQUVJA-HSZRJFAPSA-N 0 0 442.353 4.740 50 30 IJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3c(C)n(C)c4ccccc34)C(=O)N2C)cc1 ZINC000008438102 569464365 /nfs/dbraw/zinc/46/43/65/569464365.db2.gz SDNJGLMJSKZRHZ-MDIFQPDJSA-N 0 0 433.533 4.897 50 30 IJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1Cl ZINC000038653651 569465773 /nfs/dbraw/zinc/46/57/73/569465773.db2.gz DLDHULXUDGZPNS-UHFFFAOYSA-N 0 0 438.890 4.763 50 30 IJEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(Br)cc1 ZINC000008564759 569469077 /nfs/dbraw/zinc/46/90/77/569469077.db2.gz INPHUYBKHYUQGI-INIZCTEOSA-N 0 0 429.295 4.548 50 30 IJEARN C=CCN(C(=O)c1cc2c(s1)CCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000008704943 569470362 /nfs/dbraw/zinc/47/03/62/569470362.db2.gz STZKOQNIAXUMIQ-UHFFFAOYSA-N 0 0 444.603 4.597 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1[C@@H]1COc2ccccc2O1 ZINC000008709465 569470838 /nfs/dbraw/zinc/47/08/38/569470838.db2.gz SNGCZTIMXCPCAU-QHCPKHFHSA-N 0 0 447.560 4.830 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008740718 569472878 /nfs/dbraw/zinc/47/28/78/569472878.db2.gz RKQTUCPODYEVIZ-QFIPXVFZSA-N 0 0 432.476 4.898 50 30 IJEARN Cc1csc(SCc2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1 ZINC000008825885 569477504 /nfs/dbraw/zinc/47/75/04/569477504.db2.gz WBHVAASPYFAZLN-INIZCTEOSA-N 0 0 443.594 4.632 50 30 IJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827736 569477716 /nfs/dbraw/zinc/47/77/16/569477716.db2.gz WXWMUNXPLZKNGF-QFIPXVFZSA-N 0 0 430.460 4.639 50 30 IJEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OCc1ccccc1 ZINC000008861129 569480010 /nfs/dbraw/zinc/48/00/10/569480010.db2.gz WVJLIYBMPSGPPW-YZSQISJMSA-N 0 0 446.528 4.740 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1OC ZINC000008917710 569486071 /nfs/dbraw/zinc/48/60/71/569486071.db2.gz PKWJGRFACKAJIH-QRVIBDJDSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN C=CCN1c2ccc(NC(=O)c3cccc(Br)c3)cc2OCC(C)(C)C1=O ZINC000008958769 569490258 /nfs/dbraw/zinc/49/02/58/569490258.db2.gz SQWCNTOECYDPEP-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1ccoc1C ZINC000008965604 569491509 /nfs/dbraw/zinc/49/15/09/569491509.db2.gz CQQGAJFHQHRPRI-UHFFFAOYSA-N 0 0 438.475 4.988 50 30 IJEARN N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000040149439 569492485 /nfs/dbraw/zinc/49/24/85/569492485.db2.gz UZCGDVQJEPJVGQ-UHFFFAOYSA-N 0 0 446.860 4.823 50 30 IJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008990472 569495025 /nfs/dbraw/zinc/49/50/25/569495025.db2.gz JGMPWZVKYWJRFY-JPYJTQIMSA-N 0 0 444.487 4.736 50 30 IJEARN C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 ZINC000008993526 569495422 /nfs/dbraw/zinc/49/54/22/569495422.db2.gz ACNMSULGUPGPJB-AREMUKBSSA-N 0 0 441.531 4.859 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009186489 569510176 /nfs/dbraw/zinc/51/01/76/569510176.db2.gz BZBCOWCEHZYVGM-GGAORHGYSA-N 0 0 435.520 4.576 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009272881 569518018 /nfs/dbraw/zinc/51/80/18/569518018.db2.gz IXEFLZDEWCBXOM-JOCHJYFZSA-N 0 0 430.435 4.567 50 30 IJEARN C=CCOc1ccc(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC ZINC000009295637 569520350 /nfs/dbraw/zinc/52/03/50/569520350.db2.gz XSUVWHVHGOALLA-DEDYPNTBSA-N 0 0 427.547 4.670 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009302173 569520731 /nfs/dbraw/zinc/52/07/31/569520731.db2.gz ZFDZMNIIDKXQCV-FQEVSTJZSA-N 0 0 446.484 4.989 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 ZINC000009353354 569524928 /nfs/dbraw/zinc/52/49/28/569524928.db2.gz GGYJCLTZTNXJGG-UHFFFAOYSA-N 0 0 446.923 4.585 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000009353910 569524998 /nfs/dbraw/zinc/52/49/98/569524998.db2.gz ZRHBLDNJDMHOPT-NYHFZMIOSA-N 0 0 431.513 4.850 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009354148 569525060 /nfs/dbraw/zinc/52/50/60/569525060.db2.gz JFPFHUUEADDQED-BXKMTCNYSA-N 0 0 425.484 4.789 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009375208 569527185 /nfs/dbraw/zinc/52/71/85/569527185.db2.gz JFPFHUUEADDQED-MZNJEOGPSA-N 0 0 425.484 4.789 50 30 IJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009380404 569527852 /nfs/dbraw/zinc/52/78/52/569527852.db2.gz JKFDOINLEPFGLP-XNYLJYJYSA-N 0 0 441.483 4.886 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009423994 569533008 /nfs/dbraw/zinc/53/30/08/569533008.db2.gz YARJMVLTVUCMQG-PEBXRYMYSA-N 0 0 433.435 4.521 50 30 IJEARN COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1OCc1ccccc1 ZINC000009425359 569533185 /nfs/dbraw/zinc/53/31/85/569533185.db2.gz YBCQWQARXGKZKN-XMMPIXPASA-N 0 0 428.488 4.785 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccs1 ZINC000009459753 569536843 /nfs/dbraw/zinc/53/68/43/569536843.db2.gz NAUWKTVFXLDYFN-UHFFFAOYSA-N 0 0 434.974 4.894 50 30 IJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009460827 569536947 /nfs/dbraw/zinc/53/69/47/569536947.db2.gz VZOIKFYJCUVJPL-JOCHJYFZSA-N 0 0 442.427 4.580 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(OC)cc1 ZINC000009478826 569539369 /nfs/dbraw/zinc/53/93/69/569539369.db2.gz PDMKHSUUKGPZCF-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCN(C(=O)CSc1nnc(-c2cccnc2)o1)c1nc(-c2ccccc2)cs1 ZINC000009496098 569541152 /nfs/dbraw/zinc/54/11/52/569541152.db2.gz KYZPUMAVEKLSST-UHFFFAOYSA-N 0 0 435.534 4.566 50 30 IJEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009495994 569541176 /nfs/dbraw/zinc/54/11/76/569541176.db2.gz HYWFORKFAULWLO-JOCHJYFZSA-N 0 0 433.508 4.720 50 30 IJEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 ZINC000009540042 569545715 /nfs/dbraw/zinc/54/57/15/569545715.db2.gz KNUUQNBVCDRPQN-DEOSSOPVSA-N 0 0 428.488 4.785 50 30 IJEARN Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000009553774 569546749 /nfs/dbraw/zinc/54/67/49/569546749.db2.gz KBKGHPVBXZTJRC-KRWDZBQOSA-N 0 0 448.338 4.767 50 30 IJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Cl ZINC000009601182 569551571 /nfs/dbraw/zinc/55/15/71/569551571.db2.gz XTESZOYYQAYWNC-UHFFFAOYSA-N 0 0 443.985 4.678 50 30 IJEARN C[C@H](Sc1nc2cc(Cl)cnc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009731581 569564648 /nfs/dbraw/zinc/56/46/48/569564648.db2.gz ZVHHQSDQYUXYRF-JTQLQIEISA-N 0 0 431.974 4.933 50 30 IJEARN C=CCC1(CC=C)CCCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC ZINC000012209184 518689568 /nfs/dbraw/zinc/68/95/68/518689568.db2.gz UVVZQGHEECAFMA-UHFFFAOYSA-N 0 0 449.661 4.513 50 30 IJEARN C=CCN(C(=O)Cc1ccc(C)c(C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012949890 518734006 /nfs/dbraw/zinc/73/40/06/518734006.db2.gz KNOXEDDWIAGEJX-UHFFFAOYSA-N 0 0 440.590 4.592 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(C)c1 ZINC000055520511 518842514 /nfs/dbraw/zinc/84/25/14/518842514.db2.gz OPHBSCZBWVXKMO-MONKAWABSA-N 0 0 435.549 4.652 50 30 IJEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21 ZINC000032070750 518844599 /nfs/dbraw/zinc/84/45/99/518844599.db2.gz NUTCPMISSPZHOZ-DEOSSOPVSA-N 0 0 432.911 4.953 50 30 IJEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000020868184 518849577 /nfs/dbraw/zinc/84/95/77/518849577.db2.gz OPWPDOOEIVWQHY-XMMPIXPASA-N 0 0 433.508 4.538 50 30 IJEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035871925 518931332 /nfs/dbraw/zinc/93/13/32/518931332.db2.gz HKIZPQHMPAPCJL-PZJWPPBQSA-N 0 0 449.904 4.529 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1 ZINC000064656552 519042804 /nfs/dbraw/zinc/04/28/04/519042804.db2.gz JSLLTILGKFLUHS-SFHVURJKSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 ZINC000001813625 519082749 /nfs/dbraw/zinc/08/27/49/519082749.db2.gz GJKYNBVLLYVQCA-QFIPXVFZSA-N 0 0 428.579 4.975 50 30 IJEARN C=CCn1c(=O)c2cc(Br)ccc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000012379109 519158689 /nfs/dbraw/zinc/15/86/89/519158689.db2.gz BBWUVEXQPHAGCM-UHFFFAOYSA-N 0 0 449.757 4.973 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1Sc1ncnc2cc(Cl)ccc21 ZINC000040050783 519190428 /nfs/dbraw/zinc/19/04/28/519190428.db2.gz FPQGRLXTJFFKDG-UHFFFAOYSA-N 0 0 427.892 4.930 50 30 IJEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cc2ccccc2o1 ZINC000009328750 519200779 /nfs/dbraw/zinc/20/07/79/519200779.db2.gz GEDNBRNAQRTTHG-UHFFFAOYSA-N 0 0 430.533 4.949 50 30 IJEARN C=CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000012695972 519249593 /nfs/dbraw/zinc/24/95/93/519249593.db2.gz IDHATULPHONGIT-JOCHJYFZSA-N 0 0 448.592 4.986 50 30 IJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc21 ZINC000001196791 519264610 /nfs/dbraw/zinc/26/46/10/519264610.db2.gz UKRYMXQXHVARPY-UHFFFAOYSA-N 0 0 443.454 4.915 50 30 IJEARN CC(C)CNC1=C(C(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 ZINC000019939108 519742871 /nfs/dbraw/zinc/74/28/71/519742871.db2.gz GLJISNUPBOMZPZ-UHFFFAOYSA-N 0 0 444.460 4.901 50 30 IJEARN CCCCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1 ZINC000020840863 519907997 /nfs/dbraw/zinc/90/79/97/519907997.db2.gz YOTFMZLLZNFXJR-UHFFFAOYSA-N 0 0 438.597 4.620 50 30 IJEARN CCCCCCC#Cc1cncc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c1 ZINC000095660910 519947182 /nfs/dbraw/zinc/94/71/82/519947182.db2.gz OCPPQJYDGOPHSR-UHFFFAOYSA-N 0 0 433.581 4.930 50 30 IJEARN CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000070670061 519984218 /nfs/dbraw/zinc/98/42/18/519984218.db2.gz WYERMHWZXJPBRY-WHCFWRGISA-N 0 0 442.593 4.847 50 30 biogenic IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019770398 520208546 /nfs/dbraw/zinc/20/85/46/520208546.db2.gz YNGOQBWTGSOKOZ-KBMIEXCESA-N 0 0 445.515 4.730 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002066177 520229021 /nfs/dbraw/zinc/22/90/21/520229021.db2.gz BTFMUFSBPLKRKS-OAQYLSRUSA-N 0 0 426.513 4.932 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@@H]2c1ccco1 ZINC000021355896 520261719 /nfs/dbraw/zinc/26/17/19/520261719.db2.gz ZTZGKADJJBQRFH-WAIKUNEKSA-N 0 0 435.524 4.785 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C ZINC000012791737 520619615 /nfs/dbraw/zinc/61/96/15/520619615.db2.gz ZVGVPUVJIPVOLN-MDZDMXLPSA-N 0 0 444.940 4.712 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc(Br)c1O ZINC000058407612 520620577 /nfs/dbraw/zinc/62/05/77/520620577.db2.gz AUFNJOWYFLUZEF-JXMROGBWSA-N 0 0 442.313 4.647 50 30 IJEARN CCOc1cc(/C=N\N=C2/NC(=O)CS2)ccc1OCc1ccc(Cl)cc1Cl ZINC000015938393 520647735 /nfs/dbraw/zinc/64/77/35/520647735.db2.gz BHPUBBLEANWHIO-AFPJDJCSSA-N 0 0 438.336 4.524 50 30 IJEARN CCOc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950983 520776292 /nfs/dbraw/zinc/77/62/92/520776292.db2.gz UYBXXBPCHJPLAP-XMMPIXPASA-N 0 0 444.535 4.914 50 30 IJEARN CCOC(=O)COc1c(Cl)cc(C=NNc2cccc(C(F)(F)F)c2)cc1OC ZINC000032465095 520799034 /nfs/dbraw/zinc/79/90/34/520799034.db2.gz AIIWIRFRDGAOHG-VROXFSQNSA-N 0 0 430.810 4.755 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020562201 520814660 /nfs/dbraw/zinc/81/46/60/520814660.db2.gz IGTNRHRFMKVKST-AVRWGWEMSA-N 0 0 434.536 4.659 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000012487687 520881324 /nfs/dbraw/zinc/88/13/24/520881324.db2.gz GHFDOLDXYAPPCY-JOCHJYFZSA-N 0 0 432.451 4.711 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(F)F)cc1 ZINC000020606199 520924373 /nfs/dbraw/zinc/92/43/73/520924373.db2.gz VXPUTINUTKUPIN-NRFANRHFSA-N 0 0 428.479 4.685 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000036612981 520924544 /nfs/dbraw/zinc/92/45/44/520924544.db2.gz USBMZCSDSBSSTB-VWNXMTODSA-N 0 0 448.563 4.599 50 30 IJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OCC)c(OCC)c2)cc1 ZINC000013568583 521269002 /nfs/dbraw/zinc/26/90/02/521269002.db2.gz IKVACRCQGSUKKO-TZIWHRDSSA-N 0 0 449.547 4.887 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(F)cccc1Cl ZINC000009517174 521276879 /nfs/dbraw/zinc/27/68/79/521276879.db2.gz URQYDJBJESXYHJ-IVZQSRNASA-N 0 0 432.875 4.816 50 30 IJEARN CCOc1ccc2[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nc2c1 ZINC000012539549 521306956 /nfs/dbraw/zinc/30/69/56/521306956.db2.gz SCFOTVDCRVGDEZ-LBPRGKRZSA-N 0 0 426.567 4.750 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1OC ZINC000013286480 521512649 /nfs/dbraw/zinc/51/26/49/521512649.db2.gz XWWXQRYCCRTBSI-QHQVFXOCSA-N 0 0 427.551 4.698 50 30 IJEARN CCOC(=O)c1ccccc1OCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC ZINC000008397603 521556939 /nfs/dbraw/zinc/55/69/39/521556939.db2.gz MHQNJOMUHGWSKA-MFKUBSTISA-N 0 0 449.463 4.805 50 30 IJEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N ZINC000102683444 521695444 /nfs/dbraw/zinc/69/54/44/521695444.db2.gz DBPSOLXCJHKVCD-HJNYFJLDSA-N 0 0 437.638 4.710 50 30 IJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc2ccccc21 ZINC000001178621 521989983 /nfs/dbraw/zinc/98/99/83/521989983.db2.gz BAEQDCHWLSVGAX-YZSQISJMSA-N 0 0 446.528 4.740 50 30 IJEARN COC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)C(C)(C)C ZINC000035681478 522739419 /nfs/dbraw/zinc/73/94/19/522739419.db2.gz LHHLMBZRUFPUAW-GXDHUFHOSA-N 0 0 436.258 4.789 50 30 IJEARN CCC1N=NC(=S)N1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000036611432 522781112 /nfs/dbraw/zinc/78/11/12/522781112.db2.gz XOCWITUQZBQURM-UFWORHAWSA-N 0 0 441.738 4.599 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C#N ZINC000027519365 522916312 /nfs/dbraw/zinc/91/63/12/522916312.db2.gz LJWUSPQQTNJUQE-AUEPDCJTSA-N 0 0 425.832 4.676 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009042342 523278131 /nfs/dbraw/zinc/27/81/31/523278131.db2.gz BLVFLOQHWJUULJ-QHCPKHFHSA-N 0 0 447.487 4.995 50 30 IJEARN CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000009358324 523423234 /nfs/dbraw/zinc/42/32/34/523423234.db2.gz KNFQPRXODUIEKE-QFNPTZOWSA-N 0 0 434.334 4.832 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000008780563 524033541 /nfs/dbraw/zinc/03/35/41/524033541.db2.gz CAQUCIBDGQDLEA-ATIYNZHBSA-N 0 0 445.559 4.800 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013552776 524111548 /nfs/dbraw/zinc/11/15/48/524111548.db2.gz HXECIJTXSOBUIJ-HSZRJFAPSA-N 0 0 440.455 4.928 50 30 IJEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1 ZINC000012416239 524197722 /nfs/dbraw/zinc/19/77/22/524197722.db2.gz WVKFFLPDFJSDAW-VGOFRKELSA-N 0 0 434.565 4.522 50 30 IJEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021046351 524226633 /nfs/dbraw/zinc/22/66/33/524226633.db2.gz CNMFKSCOJPRKAS-UHFFFAOYSA-N 0 0 446.526 4.623 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000012809819 524407788 /nfs/dbraw/zinc/40/77/88/524407788.db2.gz HHLKOAPBNPNOJH-HSZRJFAPSA-N 0 0 433.552 4.549 50 30 IJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1 ZINC000013570514 524901804 /nfs/dbraw/zinc/90/18/04/524901804.db2.gz VEJPPQZONFLMSB-NPMXOYFQSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000018122279 525230127 /nfs/dbraw/zinc/23/01/27/525230127.db2.gz SAVWQOLOEMTOGA-XMMPIXPASA-N 0 0 444.531 4.966 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000021660446 525234999 /nfs/dbraw/zinc/23/49/99/525234999.db2.gz HYFKXXIEEHQBRC-FYSMJZIKSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)cc1OC ZINC000018198072 525399699 /nfs/dbraw/zinc/39/96/99/525399699.db2.gz NOBGRLRSGGDKLE-CLOONOSVSA-N 0 0 444.535 4.834 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000013627009 525687682 /nfs/dbraw/zinc/68/76/82/525687682.db2.gz PTPVGPGPZRITEJ-KIBLKLHPSA-N 0 0 434.887 4.541 50 30 IJEARN COc1cccc(CN(C)CC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1OC ZINC000022240883 525911643 /nfs/dbraw/zinc/91/16/43/525911643.db2.gz PSSBIBOMAYGWMN-UHFFFAOYSA-N 0 0 433.480 4.826 50 30 IJEARN CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000707951 526065137 /nfs/dbraw/zinc/06/51/37/526065137.db2.gz QCWNEXDDHRHROP-VGOFRKELSA-N 0 0 441.593 4.735 50 30 biogenic IJEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 ZINC000009483214 526209860 /nfs/dbraw/zinc/20/98/60/526209860.db2.gz YMSWQBHFSRXDER-INIZCTEOSA-N 0 0 437.971 4.920 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009428352 526269540 /nfs/dbraw/zinc/26/95/40/526269540.db2.gz KUVBWNRMBJLWAF-LJQANCHMSA-N 0 0 438.823 4.620 50 30 IJEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc2ccccc21 ZINC000002376053 526416382 /nfs/dbraw/zinc/41/63/82/526416382.db2.gz NVYYWNGQAVWIMU-UHFFFAOYSA-N 0 0 445.456 4.751 50 30 IJEARN N#Cc1c2ccccc2nc2c1-c1c(OC(=O)c3ccc(Br)o3)ccn1CC2 ZINC000035615835 526534434 /nfs/dbraw/zinc/53/44/34/526534434.db2.gz LJQFBFNJEHYBLL-UHFFFAOYSA-N 0 0 434.249 4.706 50 30 IJEARN N#Cc1ccc(N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1 ZINC000025281988 526641663 /nfs/dbraw/zinc/64/16/63/526641663.db2.gz PODITFWCZLVMJV-UHFFFAOYSA-N 0 0 442.363 4.846 50 30 IJEARN N#Cc1cccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2ccccc2)c1 ZINC000015395756 526730816 /nfs/dbraw/zinc/73/08/16/526730816.db2.gz KOBZYZKNSSNHBQ-UHFFFAOYSA-N 0 0 427.323 4.716 50 30 IJEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC1CCCCC1 ZINC000012421213 526785772 /nfs/dbraw/zinc/78/57/72/526785772.db2.gz NVTSZLZZLQRNIE-UHFFFAOYSA-N 0 0 428.558 4.523 50 30 IJEARN Cc1sc2nc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012785349 526896027 /nfs/dbraw/zinc/89/60/27/526896027.db2.gz UJDORIDKXXBTAD-QRQCRPRQSA-N 0 0 446.642 4.725 50 30 IJEARN O=C1[C@@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 ZINC000018227849 527108725 /nfs/dbraw/zinc/10/87/25/527108725.db2.gz ADOPIQMSCCFUHR-HVSLCEISSA-N 0 0 442.949 4.906 50 30 IJEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(F)cc1 ZINC000064874096 527182109 /nfs/dbraw/zinc/18/21/09/527182109.db2.gz MBISJRCNWAIUQE-OAQYLSRUSA-N 0 0 436.874 4.950 50 30 IJEARN OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095681711 527520774 /nfs/dbraw/zinc/52/07/74/527520774.db2.gz MSXVQELLSMPBFD-UHFFFAOYSA-N 0 0 432.098 4.691 50 30 IJEARN FC(F)(F)C(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccccn1 ZINC000012524240 527661771 /nfs/dbraw/zinc/66/17/71/527661771.db2.gz BKCACWOPVQOTCS-UHFFFAOYSA-N 0 0 426.609 4.950 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1 ZINC000000624408 555511667 /nfs/dbraw/zinc/51/16/67/555511667.db2.gz XNYQRVTZNMFKOB-NHCUHLMSSA-N 0 0 439.353 4.958 50 30 IJEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1Cl ZINC000000657799 555525784 /nfs/dbraw/zinc/52/57/84/555525784.db2.gz KQHLPEUTWUEJFC-ZVHZXABRSA-N 0 0 444.940 4.548 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000726501 555551629 /nfs/dbraw/zinc/55/16/29/555551629.db2.gz CSTXPNHRQULPID-HSZRJFAPSA-N 0 0 439.552 4.881 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000000996769 555598633 /nfs/dbraw/zinc/59/86/33/555598633.db2.gz COZPTWCGKLLYJK-AGHKFTSRSA-N 0 0 435.549 4.652 50 30 IJEARN Cc1c(/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001021100 555603739 /nfs/dbraw/zinc/60/37/39/555603739.db2.gz SSKDFTSETSERSD-WPWMEQJKSA-N 0 0 425.488 4.763 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001073320 555622261 /nfs/dbraw/zinc/62/22/61/555622261.db2.gz CXSFVGBSEYONIX-BTYIYWSLSA-N 0 0 438.505 4.581 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000001117392 555635266 /nfs/dbraw/zinc/63/52/66/555635266.db2.gz WZATXBOLVFYMNM-DNVCBOLYSA-N 0 0 432.303 4.751 50 30 IJEARN COc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000001156028 555658596 /nfs/dbraw/zinc/65/85/96/555658596.db2.gz HTHOYZSKPHBSCV-QHCPKHFHSA-N 0 0 439.552 4.938 50 30 IJEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O ZINC000001322100 555690001 /nfs/dbraw/zinc/69/00/01/555690001.db2.gz LRVIYELOAFODKY-QHCPKHFHSA-N 0 0 436.508 4.851 50 30 IJEARN CCSc1nnc(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000001444537 555698345 /nfs/dbraw/zinc/69/83/45/555698345.db2.gz LDTRPDFGCQRNSA-AWEZNQCLSA-N 0 0 431.558 4.953 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002062032 555732159 /nfs/dbraw/zinc/73/21/59/555732159.db2.gz MBBMBSUKUVUMHE-XMMPIXPASA-N 0 0 447.531 4.618 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000002754626 555810893 /nfs/dbraw/zinc/81/08/93/555810893.db2.gz PDBMGXVWENGVMT-VWLOTQADSA-N 0 0 431.532 4.901 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 ZINC000002775333 555817555 /nfs/dbraw/zinc/81/75/55/555817555.db2.gz MWUHPVUASZZKHS-NLFFAJNJSA-N 0 0 449.522 4.767 50 30 IJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002861026 555844468 /nfs/dbraw/zinc/84/44/68/555844468.db2.gz WPDMLBYXBTTWPT-UHFFFAOYSA-N 0 0 428.355 4.792 50 30 IJEARN COc1cc([C@@H]2c3cc4c(cc3OC3=C2C(=O)CC(C)(C)C3)OCO4)cc(OC)c1OC ZINC000003053278 555882939 /nfs/dbraw/zinc/88/29/39/555882939.db2.gz DLZDQXUKKVGHMT-JOCHJYFZSA-N 0 0 438.476 4.609 50 30 IJEARN O=C(Nc1ccccc1F)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034916929 555930498 /nfs/dbraw/zinc/93/04/98/555930498.db2.gz PTJJZSBGPSQLHX-LBPRGKRZSA-N 0 0 448.338 4.851 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000004047038 555955202 /nfs/dbraw/zinc/95/52/02/555955202.db2.gz IVWRDCMXXZSZPF-QHCPKHFHSA-N 0 0 442.625 4.797 50 30 IJEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 ZINC000004945333 556023155 /nfs/dbraw/zinc/02/31/55/556023155.db2.gz ZETXHDFPDSAHAA-QFIPXVFZSA-N 0 0 429.582 4.740 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000006137171 556077066 /nfs/dbraw/zinc/07/70/66/556077066.db2.gz PHUGLRYYYDDICQ-HSZRJFAPSA-N 0 0 432.520 4.644 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)c(OC)c1 ZINC000006190875 556079904 /nfs/dbraw/zinc/07/99/04/556079904.db2.gz IUKKHBHZUAILCP-AVRWGWEMSA-N 0 0 444.535 4.834 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000006407942 556086962 /nfs/dbraw/zinc/08/69/62/556086962.db2.gz FWVIINUWSYXLNM-QRQCRPRQSA-N 0 0 443.590 4.669 50 30 IJEARN Clc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000006995505 556112568 /nfs/dbraw/zinc/11/25/68/556112568.db2.gz YRHOZEJDHOTAAJ-JJIBRWJFSA-N 0 0 427.984 4.732 50 30 IJEARN CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O ZINC000008435164 556173041 /nfs/dbraw/zinc/17/30/41/556173041.db2.gz SUEOAPXNCIPMDF-UHFFFAOYSA-N 0 0 437.588 4.579 50 30 IJEARN COc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(NCc3ccco3)n2)cc1 ZINC000008692080 556200533 /nfs/dbraw/zinc/20/05/33/556200533.db2.gz WTEMLUQQHOISPE-DHRITJCHSA-N 0 0 449.902 4.928 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000008743881 556208515 /nfs/dbraw/zinc/20/85/15/556208515.db2.gz XVMCPLPPRMNUDG-JOCHJYFZSA-N 0 0 432.476 4.549 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000008892342 556230907 /nfs/dbraw/zinc/23/09/07/556230907.db2.gz QXRLVKACWMBLBR-DFBJGRDBSA-N 0 0 447.531 4.716 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1 ZINC000008926737 556234491 /nfs/dbraw/zinc/23/44/91/556234491.db2.gz MYKHOEJKIRLYCS-OAQYLSRUSA-N 0 0 443.565 4.706 50 30 IJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1 ZINC000009014874 556241197 /nfs/dbraw/zinc/24/11/97/556241197.db2.gz BZXKFPVSVFNBGH-MRXNPFEDSA-N 0 0 440.215 4.957 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009043098 556242383 /nfs/dbraw/zinc/24/23/83/556242383.db2.gz AWRFBEYZZLSQHG-DEOSSOPVSA-N 0 0 443.547 4.984 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009110988 556247867 /nfs/dbraw/zinc/24/78/67/556247867.db2.gz LYWUPJKKRCVLEM-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186710 556250622 /nfs/dbraw/zinc/25/06/22/556250622.db2.gz UWCAGNHTLPWJOE-HXUWFJFHSA-N 0 0 434.517 4.942 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009329923 556282663 /nfs/dbraw/zinc/28/26/63/556282663.db2.gz KZGDZGQFIOHXMK-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009374040 556286486 /nfs/dbraw/zinc/28/64/86/556286486.db2.gz FWWZLKHBFTYCMM-QGZVFWFLSA-N 0 0 432.701 4.867 50 30 IJEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1OC ZINC000009427118 556290589 /nfs/dbraw/zinc/29/05/89/556290589.db2.gz TZNGWQAZKJEKHK-OAQYLSRUSA-N 0 0 448.548 4.610 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009487345 556294570 /nfs/dbraw/zinc/29/45/70/556294570.db2.gz CQRXYYUIMYNRJC-XDHUDOTRSA-N 0 0 443.499 4.732 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861202 556314602 /nfs/dbraw/zinc/31/46/02/556314602.db2.gz ZFKROSZWOANOGP-QHCPKHFHSA-N 0 0 431.536 4.723 50 30 IJEARN N#Cc1cccc(NC(=O)c2ccc(NC[C@H](O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 ZINC000032760721 556321314 /nfs/dbraw/zinc/32/13/14/556321314.db2.gz XUDAEBHXSSXHES-NRFANRHFSA-N 0 0 436.855 4.518 50 30 IJEARN C(=NN=c1cc(N2CCCC2)[nH]c(N2CCCC2)n1)c1ccccc1OCc1ccccc1 ZINC000013894753 556328571 /nfs/dbraw/zinc/32/85/71/556328571.db2.gz OGPCYRFCHBELDZ-ZXVVBBHZSA-N 0 0 442.567 4.702 50 30 IJEARN Cc1ccc(CNc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000032765208 556332605 /nfs/dbraw/zinc/33/26/05/556332605.db2.gz REKFCGYKQSNLPW-QFIPXVFZSA-N 0 0 446.507 4.728 50 30 IJEARN CC(C)CCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828721 556413235 /nfs/dbraw/zinc/41/32/35/556413235.db2.gz NGQJUOWKRCNRII-IBGZPJMESA-N 0 0 428.945 4.780 50 30 IJEARN N#Cc1c(NC(=O)COc2ccc(NC(=O)c3ccccc3)cc2)sc2c1CCCC2 ZINC000032666297 556417612 /nfs/dbraw/zinc/41/76/12/556417612.db2.gz DEEKLHNIHACHTO-UHFFFAOYSA-N 0 0 431.517 4.768 50 30 IJEARN COc1ccc([C@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 ZINC000014929514 556459028 /nfs/dbraw/zinc/45/90/28/556459028.db2.gz SJUWTMVSXJHUAL-RUZDIDTESA-N 0 0 442.563 4.809 50 30 IJEARN Fc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000015228891 556512705 /nfs/dbraw/zinc/51/27/05/556512705.db2.gz SLBQNYJBJMDZNF-ONUIUJJFSA-N 0 0 449.534 4.697 50 30 IJEARN CN(C)c1ccc(/C=N/N2C(=N)N(c3ccccc3)C(=S)/C2=N\c2ccccc2)cc1 ZINC000015985820 556571186 /nfs/dbraw/zinc/57/11/86/556571186.db2.gz UEVBPCKRRODYTM-IMIASBIESA-N 0 0 426.549 4.901 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(OC)c2)c1C ZINC000032972019 556589871 /nfs/dbraw/zinc/58/98/71/556589871.db2.gz REFHEDCRLJXVSB-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2F)c1C ZINC000032973359 556593888 /nfs/dbraw/zinc/59/38/88/556593888.db2.gz IDXICRABWRTAMY-UHFFFAOYSA-N 0 0 439.510 4.547 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cc(C)cc(C)c1 ZINC000032973682 556594609 /nfs/dbraw/zinc/59/46/09/556594609.db2.gz SZGZLCBPUMASEA-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1 ZINC000016275678 556596498 /nfs/dbraw/zinc/59/64/98/556596498.db2.gz XVMSIYGPWYGWMQ-XMMPIXPASA-N 0 0 442.515 4.691 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984267 556604003 /nfs/dbraw/zinc/60/40/03/556604003.db2.gz SJEXIOUGGFWGLL-UHFFFAOYSA-N 0 0 447.512 4.724 50 30 IJEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccccc1-2 ZINC000032997135 556609221 /nfs/dbraw/zinc/60/92/21/556609221.db2.gz RWFGAZFWVZDNBC-QFIPXVFZSA-N 0 0 431.521 4.747 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(C)[nH]c2ccccc21 ZINC000033783347 556634618 /nfs/dbraw/zinc/63/46/18/556634618.db2.gz RORKRYWHHWAVKS-UHFFFAOYSA-N 0 0 436.512 4.947 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000016741321 556635075 /nfs/dbraw/zinc/63/50/75/556635075.db2.gz QSYSRRKCXBUXQO-QHCPKHFHSA-N 0 0 431.488 4.581 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000016741320 556635164 /nfs/dbraw/zinc/63/51/64/556635164.db2.gz QSYSRRKCXBUXQO-HSZRJFAPSA-N 0 0 431.488 4.581 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648432 556639292 /nfs/dbraw/zinc/63/92/92/556639292.db2.gz MVSWUQUXAJXQLG-OPAMFIHVSA-N 0 0 431.517 4.736 50 30 IJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)o1 ZINC000100666134 556641984 /nfs/dbraw/zinc/64/19/84/556641984.db2.gz BGZRRJQGKUCEPS-YUMHPJSZSA-N 0 0 437.503 4.989 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009861065 556644818 /nfs/dbraw/zinc/64/48/18/556644818.db2.gz ALHZBTXOFILISB-XMMPIXPASA-N 0 0 443.499 4.525 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000017056787 556654588 /nfs/dbraw/zinc/65/45/88/556654588.db2.gz HEDQRONJLRIXMI-LJQANCHMSA-N 0 0 433.533 4.927 50 30 IJEARN O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189618 556672346 /nfs/dbraw/zinc/67/23/46/556672346.db2.gz DNUDYJKPTSAIOM-LJQANCHMSA-N 0 0 431.517 4.745 50 30 IJEARN CCN(CC)/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000017201431 556673192 /nfs/dbraw/zinc/67/31/92/556673192.db2.gz ZHMDPWNMNGGOCQ-JZJYNLBNSA-N 0 0 429.767 4.580 50 30 IJEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2cccc(Br)c2)cc1 ZINC000011915270 556674454 /nfs/dbraw/zinc/67/44/54/556674454.db2.gz WVOAUBQKCQZDGY-IBGZPJMESA-N 0 0 444.325 4.692 50 30 IJEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(Br)cc3)c(C#N)c(=N)n1CC2 ZINC000013574362 556697947 /nfs/dbraw/zinc/69/79/47/556697947.db2.gz METIEKCKTAUDBI-UHFFFAOYSA-N 0 0 436.309 4.509 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019315275 556735838 /nfs/dbraw/zinc/73/58/38/556735838.db2.gz GEDUXSNWWVDHLN-HSZRJFAPSA-N 0 0 439.552 4.794 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000206589574 556767802 /nfs/dbraw/zinc/76/78/02/556767802.db2.gz VUKCCFWUEPCRKK-OPAMFIHVSA-N 0 0 432.875 4.816 50 30 IJEARN COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000019635297 556834888 /nfs/dbraw/zinc/83/48/88/556834888.db2.gz DSNUABPYCZFHNK-KRXBUXKQSA-N 0 0 442.269 4.507 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019643504 556838336 /nfs/dbraw/zinc/83/83/36/556838336.db2.gz ZHJYQTXRGPQHTK-DFBJGRDBSA-N 0 0 445.515 4.729 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019646082 556840273 /nfs/dbraw/zinc/84/02/73/556840273.db2.gz SIKQKZBBOALQKB-CLOONOSVSA-N 0 0 447.531 4.629 50 30 IJEARN C[C@H](c1nnc(SCCOc2ccc(C#N)cc2)n1-c1ccccc1)N1CCCCC1 ZINC000011212344 556842388 /nfs/dbraw/zinc/84/23/88/556842388.db2.gz BIJBDWHLHMXBHL-LJQANCHMSA-N 0 0 433.581 4.857 50 30 IJEARN CCCCCCCCn1c2nc3ccccc3nc2c2c1ncn(C[C@@H]1CCCO1)c2=O ZINC000097952163 556848799 /nfs/dbraw/zinc/84/87/99/556848799.db2.gz DKKZAGZJRHJKRD-SFHVURJKSA-N 0 0 433.556 4.834 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097952948 556849786 /nfs/dbraw/zinc/84/97/86/556849786.db2.gz RXXVJRIITWJGQC-HXUWFJFHSA-N 0 0 449.638 4.927 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760671 556904033 /nfs/dbraw/zinc/90/40/33/556904033.db2.gz DJKAJCJVJPXYLX-NLFFAJNJSA-N 0 0 428.532 4.929 50 30 IJEARN CCOc1ccccc1NC(=NCCc1c[nH]c2ccccc12)NC(=O)c1cccs1 ZINC000032943232 557017949 /nfs/dbraw/zinc/01/79/49/557017949.db2.gz SEKGVSRRHZUBEI-UHFFFAOYSA-N 0 0 432.549 4.878 50 30 IJEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2-c2ccncc2)cc1 ZINC000010730706 557021761 /nfs/dbraw/zinc/02/17/61/557021761.db2.gz JLIKKWQASWMWJS-KRWDZBQOSA-N 0 0 440.532 4.629 50 30 IJEARN O=C(N=C(NCc1cccnc1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1 ZINC000046128509 557039047 /nfs/dbraw/zinc/03/90/47/557039047.db2.gz OFEHBAMFKMTOPH-UHFFFAOYSA-N 0 0 445.267 4.520 50 30 IJEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(F)(F)F)c2)c1 ZINC000046128677 557039401 /nfs/dbraw/zinc/03/94/01/557039401.db2.gz MWMJAZGNRMDUPC-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN CCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)NC1=S ZINC000033286678 557063845 /nfs/dbraw/zinc/06/38/45/557063845.db2.gz BFOJRSPDTVQJRR-RQZCQDPDSA-N 0 0 432.332 4.522 50 30 IJEARN COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c(O)c(OC)c2)cc1Cl ZINC000023165028 557070495 /nfs/dbraw/zinc/07/04/95/557070495.db2.gz HXEPKUDVVUCKSK-SNAWJCMRSA-N 0 0 427.678 4.730 50 30 IJEARN CC(C)c1cccc(C(C)C)c1NC(=O)CON=C(N)c1cccnc1N1CCCCC1 ZINC000048344509 557071654 /nfs/dbraw/zinc/07/16/54/557071654.db2.gz LWLGAVHQXASKNQ-UHFFFAOYSA-N 0 0 437.588 4.594 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(O)c2)cc1OC ZINC000033324905 557106951 /nfs/dbraw/zinc/10/69/51/557106951.db2.gz GLYPQCYTOJRGJD-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000016399782 557150380 /nfs/dbraw/zinc/15/03/80/557150380.db2.gz OBTMPLBPPALFSK-VOIUYBSRSA-N 0 0 442.544 4.538 50 30 IJEARN CC(C)c1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 ZINC000024837270 557165722 /nfs/dbraw/zinc/16/57/22/557165722.db2.gz PICDXAOAURHFBQ-UHFFFAOYSA-N 0 0 430.577 4.763 50 30 IJEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cc2ccccc2cc1OC ZINC000100874240 557196742 /nfs/dbraw/zinc/19/67/42/557196742.db2.gz HNUXZKDSFNKXMT-IZHYLOQSSA-N 0 0 432.501 4.578 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccccc2F)cc1OC ZINC000007734704 557217383 /nfs/dbraw/zinc/21/73/83/557217383.db2.gz AQQGHDGLVBDLJR-ZOXUKVPXSA-N 0 0 425.500 4.620 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(Br)cc3)C12 ZINC000018197383 557248620 /nfs/dbraw/zinc/24/86/20/557248620.db2.gz NWQJJNNLGPNSBI-KPZWWZAWSA-N 0 0 427.327 4.518 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000100575936 557265317 /nfs/dbraw/zinc/26/53/17/557265317.db2.gz XWHJADRWMYSNDZ-IQGLISFBSA-N 0 0 447.531 4.547 50 30 IJEARN CCCCCCCN(C)C(=O)COCC(C)(C)COCC(=O)N(C)CCCCCCC ZINC000100653988 557267536 /nfs/dbraw/zinc/26/75/36/557267536.db2.gz WAPYYUBRXJPGKE-UHFFFAOYSA-N 0 0 442.685 4.903 50 30 IJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313337 557272052 /nfs/dbraw/zinc/27/20/52/557272052.db2.gz DEFYLDWVPGMQLV-NXLSWJSLSA-N 0 0 440.499 4.577 50 30 IJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313340 557272057 /nfs/dbraw/zinc/27/20/57/557272057.db2.gz DEFYLDWVPGMQLV-SBXHHDGASA-N 0 0 440.499 4.577 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br ZINC000101315448 557290029 /nfs/dbraw/zinc/29/00/29/557290029.db2.gz COGCFMUGYKGCBL-OACQNMCBSA-N 0 0 441.325 4.680 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC ZINC000014085131 557299983 /nfs/dbraw/zinc/29/99/83/557299983.db2.gz SXHIJNJZQMIQTG-HOTGVXAUSA-N 0 0 440.544 4.637 50 30 IJEARN C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(=O)n(C)n(C)c1-c1ccccc1 ZINC000011666768 557301552 /nfs/dbraw/zinc/30/15/52/557301552.db2.gz ZUBXYKKESUDWGW-QPLCGJKRSA-N 0 0 446.576 4.738 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C)cc2)c1C ZINC000032973254 557319781 /nfs/dbraw/zinc/31/97/81/557319781.db2.gz QBERJLWJMHLGSR-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102438536 557322959 /nfs/dbraw/zinc/32/29/59/557322959.db2.gz UTDNJHHTRUEHIJ-HOGKFDNTSA-N 0 0 448.906 4.756 50 30 IJEARN C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl ZINC000002818778 557327089 /nfs/dbraw/zinc/32/70/89/557327089.db2.gz VUHPMEDQLCFEBK-ZHZULCJRSA-N 0 0 427.909 4.776 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000102485791 557331183 /nfs/dbraw/zinc/33/11/83/557331183.db2.gz WWWCYSAVEZMJJF-MRJHHRETSA-N 0 0 441.512 4.934 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102542366 557348442 /nfs/dbraw/zinc/34/84/42/557348442.db2.gz AVQZMMAASMFSJC-NXLSWJSLSA-N 0 0 442.515 4.583 50 30 IJEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(OC)cc2)cc1 ZINC000023437625 557354646 /nfs/dbraw/zinc/35/46/46/557354646.db2.gz XXIUGSYDTSIVLH-UHFFFAOYSA-N 0 0 445.519 4.539 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1OC ZINC000102801260 557390970 /nfs/dbraw/zinc/39/09/70/557390970.db2.gz ROFPTKCGVSBWDP-HOGKFDNTSA-N 0 0 449.890 4.984 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102876060 557397165 /nfs/dbraw/zinc/39/71/65/557397165.db2.gz FBJALLSSFPCMJB-HOGKFDNTSA-N 0 0 448.906 4.674 50 30 IJEARN O=C(C(=NNc1cccc(Cl)c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000100405130 557401817 /nfs/dbraw/zinc/40/18/17/557401817.db2.gz ZQYZVSUUHDNPEJ-QRVIBDJDSA-N 0 0 433.611 4.885 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878057 557407081 /nfs/dbraw/zinc/40/70/81/557407081.db2.gz ACZBLHXKIFAVBZ-NHFXJNLRSA-N 0 0 434.517 4.703 50 30 IJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102931227 557412619 /nfs/dbraw/zinc/41/26/19/557412619.db2.gz MDJWOBLRNRCBCW-MRJHHRETSA-N 0 0 432.407 4.669 50 30 IJEARN CCCCOc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000033595631 557416139 /nfs/dbraw/zinc/41/61/39/557416139.db2.gz MZKRQYYRZZYHHR-NXCFDTQHSA-N 0 0 441.531 4.864 50 30 IJEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 ZINC000103746585 557441247 /nfs/dbraw/zinc/44/12/47/557441247.db2.gz QKJYNEKMXWUKDX-SLEBQGDGSA-N 0 0 446.528 4.682 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000104131907 557451167 /nfs/dbraw/zinc/45/11/67/557451167.db2.gz HIPLPTPOMQSXJU-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl ZINC000104168257 557452187 /nfs/dbraw/zinc/45/21/87/557452187.db2.gz IRIJELGOISDHQY-AWEZNQCLSA-N 0 0 426.259 4.726 50 30 IJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)c1C#N ZINC000014855472 557497277 /nfs/dbraw/zinc/49/72/77/557497277.db2.gz YZZKJNIYHLVVRT-OUKQBFOZSA-N 0 0 442.519 4.835 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccc(O)cc2)C1 ZINC000044858680 557537698 /nfs/dbraw/zinc/53/76/98/557537698.db2.gz IVCSLMFOFSHQFJ-QFIPXVFZSA-N 0 0 446.482 4.638 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(F)cc2)cc1 ZINC000044859013 557538302 /nfs/dbraw/zinc/53/83/02/557538302.db2.gz MFUCBIOQMKTJRN-HSZRJFAPSA-N 0 0 446.482 4.695 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(Br)c1)Nc1ccccc1-2 ZINC000002977504 557685903 /nfs/dbraw/zinc/68/59/03/557685903.db2.gz SUSCLTWGEXKWEZ-QGZVFWFLSA-N 0 0 443.326 4.788 50 30 IJEARN Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br ZINC000000602632 562918673 /nfs/dbraw/zinc/91/86/73/562918673.db2.gz PYGWGZALEOIKDF-UHFFFAOYSA-N 0 0 435.285 4.717 50 30 aggregator,fda IJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009261457 562968561 /nfs/dbraw/zinc/96/85/61/562968561.db2.gz HIWSBGVINKKVCJ-UHFFFAOYSA-N 0 0 447.589 4.909 50 30 IJEARN ClC(Cl)(Cl)[C@H](c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1 ZINC000254404516 568644580 /nfs/dbraw/zinc/64/45/80/568644580.db2.gz INXAGJIAAKLIMV-BWTSREIZSA-N 0 0 429.727 4.744 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2C1 ZINC000000951161 568645360 /nfs/dbraw/zinc/64/53/60/568645360.db2.gz QUPFQSDSYJQKRT-CQSZACIVSA-N 0 0 441.512 4.797 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000002055360 568742505 /nfs/dbraw/zinc/74/25/05/568742505.db2.gz ZJNSEPVDUDIOCP-HSZRJFAPSA-N 0 0 441.568 4.658 50 30 IJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000001413248 568790172 /nfs/dbraw/zinc/79/01/72/568790172.db2.gz CNBGRAYPEWJPSP-PKOBYXMFSA-N 0 0 432.303 4.751 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729059 568813266 /nfs/dbraw/zinc/81/32/66/568813266.db2.gz PUCPMKMFONUHKZ-UHFFFAOYSA-N 0 0 444.554 4.869 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1 ZINC000009307469 568818479 /nfs/dbraw/zinc/81/84/79/568818479.db2.gz CZBSQORUKMCQDI-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000009805711 568819352 /nfs/dbraw/zinc/81/93/52/568819352.db2.gz CEZPPVPLFSOVQB-GOSISDBHSA-N 0 0 448.508 4.583 50 30 IJEARN C#Cc1cccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(OC)c2OC)c1 ZINC000011772099 568820645 /nfs/dbraw/zinc/82/06/45/568820645.db2.gz OPQRJBCRLZASSN-AREMUKBSSA-N 0 0 436.511 4.954 50 30 IJEARN Cc1cccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccccc3)CC2)c1C ZINC000015782719 568826337 /nfs/dbraw/zinc/82/63/37/568826337.db2.gz KJSQLYAPXDGXTJ-UHFFFAOYSA-N 0 0 442.563 4.601 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(OC)cc2)SC1=S ZINC000015800650 568828661 /nfs/dbraw/zinc/82/86/61/568828661.db2.gz XMBMUSLKNXRFIB-HKWRFOASSA-N 0 0 427.547 4.540 50 30 IJEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000000622782 568831801 /nfs/dbraw/zinc/83/18/01/568831801.db2.gz ZBFTUZJGRZIDDI-UHFFFAOYSA-N 0 0 429.929 4.680 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000000668395 568832074 /nfs/dbraw/zinc/83/20/74/568832074.db2.gz PPSJHAKAVKEUJD-UHFFFAOYSA-N 0 0 444.354 4.781 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Cl)cc1 ZINC000001113867 568833273 /nfs/dbraw/zinc/83/32/73/568833273.db2.gz JDGMUKKANWYPCN-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000001160014 568833485 /nfs/dbraw/zinc/83/34/85/568833485.db2.gz QJJHWDXTBFOIJP-UHFFFAOYSA-N 0 0 447.391 4.889 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000001118844 568836614 /nfs/dbraw/zinc/83/66/14/568836614.db2.gz SZVOKPVZESUCHC-REWPJTCUSA-N 0 0 445.471 4.829 50 30 IJEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C2CCCCC2)[C@H]1N1CCSCC1 ZINC000015861728 568848233 /nfs/dbraw/zinc/84/82/33/568848233.db2.gz FLAGTMGGFZGMQU-YXQDFNCHSA-N 0 0 426.655 4.880 50 30 IJEARN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCc1ccc(Br)cc1 ZINC000006163259 568849247 /nfs/dbraw/zinc/84/92/47/568849247.db2.gz UJFCTSQDGGIKPD-FSJBWODESA-N 0 0 441.329 4.890 50 30 IJEARN C=C(C)Cn1c2c(c(=O)[nH]c1=S)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 ZINC000019626648 568854902 /nfs/dbraw/zinc/85/49/02/568854902.db2.gz LIBVJXLBEZKQMB-UHFFFAOYSA-N 0 0 448.392 4.674 50 30 IJEARN Cc1noc(C)c1CSc1ncccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024449342 568860670 /nfs/dbraw/zinc/86/06/70/568860670.db2.gz OAJVEFVTVDHWQN-UHFFFAOYSA-N 0 0 445.466 4.779 50 30 IJEARN C=CCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1C1CC1 ZINC000024828010 568861091 /nfs/dbraw/zinc/86/10/91/568861091.db2.gz CHHWGZQXUFJCQA-LJQANCHMSA-N 0 0 442.635 4.731 50 30 IJEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2csc(-c3ccccc3)n2)nc1C ZINC000024928192 568861117 /nfs/dbraw/zinc/86/11/17/568861117.db2.gz VKEUXPUQNKGODT-UHFFFAOYSA-N 0 0 440.579 4.561 50 30 IJEARN Cc1ccccc1NC(=S)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000006208582 568880241 /nfs/dbraw/zinc/88/02/41/568880241.db2.gz WDSVQKWTDTWWNY-UHFFFAOYSA-N 0 0 443.981 4.771 50 30 IJEARN C=CC[C@@]1(O)[C@H](C)[C@H](c2cc(OC)ccc2OC)N[C@H](c2cc(OC)ccc2OC)[C@@H]1C ZINC000239284692 568910907 /nfs/dbraw/zinc/91/09/07/568910907.db2.gz BXFWZVIPUFEVJH-RFHDYNGLSA-N 0 0 441.568 4.686 50 30 IJEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2C)C[C@](C)(CC)OC3 ZINC000001903494 568919302 /nfs/dbraw/zinc/91/93/02/568919302.db2.gz SOHOHTVLJSGTDL-NRFANRHFSA-N 0 0 434.631 4.947 50 30 IJEARN CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccccc1 ZINC000252627143 568919857 /nfs/dbraw/zinc/91/98/57/568919857.db2.gz RNMFSXGIINYFAT-OUUDUQSLSA-N 0 0 433.533 4.823 50 30 IJEARN CCCC1N=NC(=S)N1N=Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000001915870 568922500 /nfs/dbraw/zinc/92/25/00/568922500.db2.gz QMVZFUWVXJDNGF-FOKLQQMPSA-N 0 0 434.924 4.782 50 30 IJEARN CN(C)[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccc(F)cc1F ZINC000238899655 569137714 /nfs/dbraw/zinc/13/77/14/569137714.db2.gz GYUQCLONIROPKZ-AWEZNQCLSA-N 0 0 437.244 4.562 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2C1 ZINC000010219074 569153619 /nfs/dbraw/zinc/15/36/19/569153619.db2.gz MBYKGPGVIQOZCC-CYBMUJFWSA-N 0 0 436.986 4.591 50 30 IJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c1C#N ZINC000014073246 569157823 /nfs/dbraw/zinc/15/78/23/569157823.db2.gz ZSOASDANCVXICF-HXUWFJFHSA-N 0 0 440.613 4.773 50 30 IJEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 ZINC000252593529 569192796 /nfs/dbraw/zinc/19/27/96/569192796.db2.gz BKQJLAWKMNQSHT-TVWUMHKZSA-N 0 0 446.532 4.510 50 30 IJEARN Cn1c2ccc(/C=C3/SC(=Nc4ccccc4)N(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000252601011 569193799 /nfs/dbraw/zinc/19/37/99/569193799.db2.gz DWWDWRVOZOZSOH-IZYVNPKQSA-N 0 0 440.528 4.686 50 30 IJEARN O=S(=O)(c1ccc(N=Cc2ccncc2)cc1)c1ccc(N=Cc2ccncc2)cc1 ZINC000252612709 569197406 /nfs/dbraw/zinc/19/74/06/569197406.db2.gz IUWNPWXBAMCEQL-UHFFFAOYSA-N 0 0 426.501 4.811 50 30 IJEARN COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252616410 569197703 /nfs/dbraw/zinc/19/77/03/569197703.db2.gz KAEHYEGDAYMTGL-OAQYLSRUSA-N 0 0 431.517 4.860 50 30 IJEARN Clc1ccc(Cl)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000252618593 569198162 /nfs/dbraw/zinc/19/81/62/569198162.db2.gz LIEGHZWHMBWYRD-UHFFFAOYSA-N 0 0 434.375 4.605 50 30 IJEARN CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252620706 569199302 /nfs/dbraw/zinc/19/93/02/569199302.db2.gz MKEOJIVWPDXRRH-OKZFSLEBSA-N 0 0 430.913 4.759 50 30 IJEARN COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)N(C)C2=O)cc(Br)c1O ZINC000252621983 569201740 /nfs/dbraw/zinc/20/17/40/569201740.db2.gz NLQQNQDQZOBFMZ-NIHZCWFLSA-N 0 0 433.327 4.706 50 30 IJEARN COCCN1C(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)SC1=Nc1ccccc1 ZINC000252622151 569201856 /nfs/dbraw/zinc/20/18/56/569201856.db2.gz NPXHYXSLBQMEGF-IRZHRRCCSA-N 0 0 426.538 4.733 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252627210 569203522 /nfs/dbraw/zinc/20/35/22/569203522.db2.gz ROVSFDMUZJHHOP-IBGZPJMESA-N 0 0 445.972 4.946 50 30 IJEARN C=CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(OC)cc1 ZINC000252627629 569203537 /nfs/dbraw/zinc/20/35/37/569203537.db2.gz RYIGDDRCSOTAKF-CUCKYGFWSA-N 0 0 439.562 4.864 50 30 IJEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000002216338 569203693 /nfs/dbraw/zinc/20/36/93/569203693.db2.gz AWNXCMGFMHEDNW-SFHVURJKSA-N 0 0 440.590 4.716 50 30 IJEARN Clc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000252640203 569208558 /nfs/dbraw/zinc/20/85/58/569208558.db2.gz YRHOZEJDHOTAAJ-UHFFFAOYSA-N 0 0 427.984 4.732 50 30 IJEARN COCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)SC1=Nc1ccccc1 ZINC000252642732 569209446 /nfs/dbraw/zinc/20/94/46/569209446.db2.gz ZOZZDQVSQYJXSK-RAYXNOPOSA-N 0 0 447.354 4.708 50 30 IJEARN Oc1ccc(Br)cc1C=Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000252642880 569209469 /nfs/dbraw/zinc/20/94/69/569209469.db2.gz ZQCRTVNCHFGUMP-UHFFFAOYSA-N 0 0 429.236 4.761 50 30 IJEARN CCOc1ccc(C(C)N=Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 ZINC000027473136 569213943 /nfs/dbraw/zinc/21/39/43/569213943.db2.gz UWZGKKCYOOYSAV-FMCGGJTJSA-N 0 0 439.317 4.514 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O ZINC000002259190 569215500 /nfs/dbraw/zinc/21/55/00/569215500.db2.gz CQTZRWVVIICKOU-LSIOVLHASA-N 0 0 425.554 4.728 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000027532779 569266738 /nfs/dbraw/zinc/26/67/38/569266738.db2.gz YDHNHFKGAZAZSA-IBGZPJMESA-N 0 0 428.319 4.995 50 30 IJEARN CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000002332222 569274683 /nfs/dbraw/zinc/27/46/83/569274683.db2.gz UGOSNZOLYFIZAU-JCAVJTNVSA-N 0 0 446.370 4.702 50 30 IJEARN Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 ZINC000002374259 569289357 /nfs/dbraw/zinc/28/93/57/569289357.db2.gz UUMKLMFOBWWLPA-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000002377233 569289474 /nfs/dbraw/zinc/28/94/74/569289474.db2.gz OBMUGOJDEREXAV-QRWLVFNGSA-N 0 0 440.956 4.558 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@H]3C(F)(F)F)CCC2 ZINC000009435900 569296292 /nfs/dbraw/zinc/29/62/92/569296292.db2.gz ZKBOFHSGZZJHMX-BBRMVZONSA-N 0 0 447.442 4.811 50 30 IJEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000027748744 569296410 /nfs/dbraw/zinc/29/64/10/569296410.db2.gz JQWHBECAJYJQKW-RUZDIDTESA-N 0 0 438.531 4.776 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc21 ZINC000002393873 569298059 /nfs/dbraw/zinc/29/80/59/569298059.db2.gz PPISABNLBKRTLU-UHFFFAOYSA-N 0 0 445.567 4.924 50 30 IJEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002399516 569298973 /nfs/dbraw/zinc/29/89/73/569298973.db2.gz UPKXLXHQUQSBOG-HSZRJFAPSA-N 0 0 448.485 4.536 50 30 IJEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002413921 569301293 /nfs/dbraw/zinc/30/12/93/569301293.db2.gz CGVOWTXUKLOWKI-FQEVSTJZSA-N 0 0 440.956 4.558 50 30 IJEARN COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000002420790 569301965 /nfs/dbraw/zinc/30/19/65/569301965.db2.gz QJXGNODQWFWXQA-MSXFZWOLSA-N 0 0 434.419 4.721 50 30 IJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000002452976 569305269 /nfs/dbraw/zinc/30/52/69/569305269.db2.gz OTYASDCXLLAXTF-MONKAWABSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1sc2nc(-c3ccccc3)n([C@H](C)C(=O)Nc3cccc(C#N)c3)c(=O)c2c1C ZINC000013009673 569306254 /nfs/dbraw/zinc/30/62/54/569306254.db2.gz RHRBJBUHMFRYIE-OAHLLOKOSA-N 0 0 428.517 4.813 50 30 IJEARN Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C ZINC000013127294 569311256 /nfs/dbraw/zinc/31/12/56/569311256.db2.gz DNMVUBXJSKUOKZ-CYBMUJFWSA-N 0 0 441.582 4.705 50 30 IJEARN CC(C)(C)OC(=O)N1CCOc2ccc(NC(=O)c3ccc(Br)cn3)cc2C1 ZINC000328592933 569317334 /nfs/dbraw/zinc/31/73/34/569317334.db2.gz ANIDEJKGNJHXKJ-UHFFFAOYSA-N 0 0 448.317 4.610 50 30 IJEARN Cc1cccc(Br)c1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000328593781 569317468 /nfs/dbraw/zinc/31/74/68/569317468.db2.gz ITXRQQNIYXFSSS-GOSISDBHSA-N 0 0 437.765 4.789 50 30 IJEARN Cc1nc(C)c(C(=O)NCc2ccc3[nH]c(NC(=O)c4sc(C)nc4C)nc3c2)s1 ZINC000328598791 569318166 /nfs/dbraw/zinc/31/81/66/569318166.db2.gz OLUMLEZFSAKYPM-UHFFFAOYSA-N 0 0 440.554 4.851 50 30 IJEARN COc1cc(CN2CCC[S@](=O)c3ccccc32)ccc1OCc1cccc(C#N)c1 ZINC000078970294 569320937 /nfs/dbraw/zinc/32/09/37/569320937.db2.gz WAINZFLBSUXSMO-WJOKGBTCSA-N 0 0 432.545 4.664 50 30 IJEARN Cc1[nH]nc(NC(=O)C=Cc2ccc(OCC#N)cc2)c1-c1cccc(Br)c1 ZINC000079016057 569322007 /nfs/dbraw/zinc/32/20/07/569322007.db2.gz CPDSMZDVSDKGIU-JXMROGBWSA-N 0 0 437.297 4.702 50 30 IJEARN C=CCN(Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000079016431 569322105 /nfs/dbraw/zinc/32/21/05/569322105.db2.gz CJFPCTFLTGEUGA-KRWDZBQOSA-N 0 0 432.998 4.792 50 30 IJEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc(Cl)cc1 ZINC000020131952 569335390 /nfs/dbraw/zinc/33/53/90/569335390.db2.gz ODFRZBGRKOWCAW-JCMHNJIXSA-N 0 0 438.936 4.504 50 30 IJEARN CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000096592057 569401763 /nfs/dbraw/zinc/40/17/63/569401763.db2.gz MKEOJIVWPDXRRH-WNEPPRNQSA-N 0 0 430.913 4.759 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000096592456 569401944 /nfs/dbraw/zinc/40/19/44/569401944.db2.gz LZJHFEAVUDVYHD-IBGZPJMESA-N 0 0 435.277 4.627 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccccc1F ZINC000002624046 569411384 /nfs/dbraw/zinc/41/13/84/569411384.db2.gz XBOPPAUSIBFZHP-UHFFFAOYSA-N 0 0 438.315 4.703 50 30 IJEARN Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2n1 ZINC000002768289 569420825 /nfs/dbraw/zinc/42/08/25/569420825.db2.gz MVCMRWNDBQCTAZ-NSHDSACASA-N 0 0 444.511 4.707 50 30 IJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c1C#N ZINC000057296792 569430682 /nfs/dbraw/zinc/43/06/82/569430682.db2.gz PFFOMXGFAHROGH-UHFFFAOYSA-N 0 0 447.539 4.785 50 30 IJEARN Cc1cccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cc(C)cc(C)c3)C2=O)c1 ZINC000003041401 569438397 /nfs/dbraw/zinc/43/83/97/569438397.db2.gz XGWOGJUEZQOQKR-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1ccc(C)c(CN2c3ccccc3/C(=N/NC(=S)Nc3ccccc3C)C2=O)c1 ZINC000003041792 569438470 /nfs/dbraw/zinc/43/84/70/569438470.db2.gz UWRYCFHGDHCICH-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN CCc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)cc1 ZINC000003042753 569438517 /nfs/dbraw/zinc/43/85/17/569438517.db2.gz KKSHIEWUSLJZKS-QYQHSDTDSA-N 0 0 432.524 4.626 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000003097680 569440172 /nfs/dbraw/zinc/44/01/72/569440172.db2.gz YTDHDOJJHDFMJA-XDHOZWIPSA-N 0 0 442.518 4.570 50 30 IJEARN COc1ccc(C2=CSC3=C(C(=O)c4cc(OC)c(OC)c(OC)c4)CCN23)cc1 ZINC000003265387 569443337 /nfs/dbraw/zinc/44/33/37/569443337.db2.gz BVLPQNBJVOBEAE-UHFFFAOYSA-N 0 0 425.506 4.566 50 30 IJEARN CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000003348901 569447272 /nfs/dbraw/zinc/44/72/72/569447272.db2.gz PGJTUDBSPHGADR-UHFFFAOYSA-N 0 0 425.554 4.530 50 30 IJEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O ZINC000217625829 569450386 /nfs/dbraw/zinc/45/03/86/569450386.db2.gz IGZFBCHBHAQNTJ-HXUWFJFHSA-N 0 0 427.456 4.971 50 30 biogenic IJEARN Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000003441290 569451239 /nfs/dbraw/zinc/45/12/39/569451239.db2.gz FDPONTSQIMQVOZ-UHFFFAOYSA-N 0 0 435.505 4.648 50 30 IJEARN C=CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032070084 569459206 /nfs/dbraw/zinc/45/92/06/569459206.db2.gz BOWFZPNWXBKFKT-XMMPIXPASA-N 0 0 441.516 4.601 50 30 IJEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1cccc(F)c1 ZINC000032115730 569460292 /nfs/dbraw/zinc/46/02/92/569460292.db2.gz TXVNLVYGQSBXEF-MUXKCCDJSA-N 0 0 448.498 4.971 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)C1=O ZINC000004171933 569460606 /nfs/dbraw/zinc/46/06/06/569460606.db2.gz GKRQJVDNYQUVJA-QHCPKHFHSA-N 0 0 442.353 4.740 50 30 IJEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)cc1 ZINC000066437755 569462188 /nfs/dbraw/zinc/46/21/88/569462188.db2.gz MVZOWZARAXVNBN-UHFFFAOYSA-N 0 0 440.503 4.646 50 30 IJEARN CCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(-c3ccccc3)sc2c1=O ZINC000038651758 569465699 /nfs/dbraw/zinc/46/56/99/569465699.db2.gz CNHLVKOUQGGJHU-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n1 ZINC000008725952 569472203 /nfs/dbraw/zinc/47/22/03/569472203.db2.gz MCYPYFUEVNXZJI-SFHVURJKSA-N 0 0 444.560 4.792 50 30 IJEARN Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C#N)c(C)c1C ZINC000008728019 569472405 /nfs/dbraw/zinc/47/24/05/569472405.db2.gz GHOPJKULZCXZPJ-HSZRJFAPSA-N 0 0 439.581 4.645 50 30 IJEARN C=CCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000008750320 569473331 /nfs/dbraw/zinc/47/33/31/569473331.db2.gz WTXIDIBVCFDFLU-UHFFFAOYSA-N 0 0 437.594 4.925 50 30 IJEARN N#Cc1ccccc1CS(=O)(=O)NC[C@H](c1c[nH]c2ccccc21)c1ccccc1Cl ZINC000008771141 569475178 /nfs/dbraw/zinc/47/51/78/569475178.db2.gz UFBUKHYDVVBBRJ-QFIPXVFZSA-N 0 0 449.963 4.944 50 30 IJEARN N#Cc1ccccc1CS(=O)(=O)NC[C@@H](c1c[nH]c2ccccc21)c1ccccc1Cl ZINC000008771145 569475200 /nfs/dbraw/zinc/47/52/00/569475200.db2.gz UFBUKHYDVVBBRJ-JOCHJYFZSA-N 0 0 449.963 4.944 50 30 IJEARN C=CCNC(=S)N=NCc1ccc(OCc2ccc(Br)cc2)c(OCC)c1 ZINC000008798136 569476397 /nfs/dbraw/zinc/47/63/97/569476397.db2.gz DKWKDPAOOFDCBV-QRVIBDJDSA-N 0 0 448.386 4.822 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000008818078 569476915 /nfs/dbraw/zinc/47/69/15/569476915.db2.gz QXRKUASQOGUZEZ-FQEVSTJZSA-N 0 0 434.517 4.942 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827733 569477735 /nfs/dbraw/zinc/47/77/35/569477735.db2.gz NOOPMZSNYSINOC-JOCHJYFZSA-N 0 0 432.476 4.863 50 30 IJEARN COc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 ZINC000008854015 569479626 /nfs/dbraw/zinc/47/96/26/569479626.db2.gz GRFZRVYCVHWBOB-STZFKDTASA-N 0 0 433.847 4.912 50 30 IJEARN Clc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(Cl)c1 ZINC000008856911 569479831 /nfs/dbraw/zinc/47/98/31/569479831.db2.gz QGBIEXIWEMIEHP-OEAKJJBVSA-N 0 0 434.375 4.605 50 30 IJEARN Clc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1Cl ZINC000008872388 569480963 /nfs/dbraw/zinc/48/09/63/569480963.db2.gz HPCYDGDIVIEKEE-YDZHTSKRSA-N 0 0 428.327 4.968 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895350 569483797 /nfs/dbraw/zinc/48/37/97/569483797.db2.gz BWHPARWRGLQQDP-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN Cc1c(CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)cccc1[N+](=O)[O-] ZINC000040127828 569489751 /nfs/dbraw/zinc/48/97/51/569489751.db2.gz VXHWPRHGWKGVDB-UHFFFAOYSA-N 0 0 428.473 4.766 50 30 IJEARN Cc1c(C)n(-c2cccc(C)n2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009060640 569499503 /nfs/dbraw/zinc/49/95/03/569499503.db2.gz WHCKLDGWFDEWHR-KBKYJPHKSA-N 0 0 445.914 4.593 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009089297 569500888 /nfs/dbraw/zinc/50/08/88/569500888.db2.gz WKERLKZOKAXRAU-FQEVSTJZSA-N 0 0 449.304 4.935 50 30 IJEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2CC(C)C)cc1 ZINC000009112669 569502439 /nfs/dbraw/zinc/50/24/39/569502439.db2.gz CGUQTAAKRUJGEC-MRXNPFEDSA-N 0 0 435.553 4.601 50 30 IJEARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000009128914 569505599 /nfs/dbraw/zinc/50/55/99/569505599.db2.gz WGIXAZQAOACMQC-UHFFFAOYSA-N 0 0 449.532 4.633 50 30 IJEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2OCC(C)(C)C1=O ZINC000009167110 569509012 /nfs/dbraw/zinc/50/90/12/569509012.db2.gz WNKVUNBJTSCLLO-UHFFFAOYSA-N 0 0 428.554 4.548 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1 ZINC000009302806 569520873 /nfs/dbraw/zinc/52/08/73/569520873.db2.gz PZGKCVRYQYCVBO-CYBMUJFWSA-N 0 0 425.539 4.762 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000009320202 569522519 /nfs/dbraw/zinc/52/25/19/569522519.db2.gz ZYWNHJSLAHQRFL-IZNZCJHFSA-N 0 0 443.544 4.867 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000009359393 569525664 /nfs/dbraw/zinc/52/56/64/569525664.db2.gz UCHNAABKYBOVBS-DNVCBOLYSA-N 0 0 432.303 4.751 50 30 IJEARN N#CCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1 ZINC000009407721 569530270 /nfs/dbraw/zinc/53/02/70/569530270.db2.gz ORTVDRMPOLJUCC-UHFFFAOYSA-N 0 0 442.949 4.916 50 30 IJEARN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1 ZINC000009435030 569534746 /nfs/dbraw/zinc/53/47/46/569534746.db2.gz JFZJNADXWDYMTM-KOEQRZSOSA-N 0 0 436.533 4.953 50 30 IJEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000009462387 569537194 /nfs/dbraw/zinc/53/71/94/569537194.db2.gz BBBBPCXWSLZGFE-OPNLPTGLSA-N 0 0 441.483 4.892 50 30 IJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000009472398 569538975 /nfs/dbraw/zinc/53/89/75/569538975.db2.gz IJZWRMHZYBDUQJ-JOCHJYFZSA-N 0 0 434.467 4.572 50 30 IJEARN N#Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c(F)c1 ZINC000009763423 569566636 /nfs/dbraw/zinc/56/66/36/569566636.db2.gz GVWZGOPAARNVJU-UHFFFAOYSA-N 0 0 448.504 4.806 50 30 IJEARN Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 ZINC000010442372 569582175 /nfs/dbraw/zinc/58/21/75/569582175.db2.gz QMBSNPKPJQJHNA-GOSISDBHSA-N 0 0 446.576 4.517 50 30 IJEARN CCc1nc(SCC(=O)Nc2ccc(OC)cc2OC)c(C#N)c(C(F)(F)F)c1C ZINC000000663930 193877540 /nfs/dbraw/zinc/87/75/40/193877540.db2.gz JQHFKZYXQSAGJS-UHFFFAOYSA-N 0 0 439.459 4.591 50 30 IJEARN N#Cc1nc(COc2ccccc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000000646645 132228274 /nfs/dbraw/zinc/22/82/74/132228274.db2.gz MDWUFKLFEAVOEZ-UHFFFAOYSA-N 0 0 429.307 4.759 50 30 IJEARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012931206 518556938 /nfs/dbraw/zinc/55/69/38/518556938.db2.gz LKBSBKMPVJUYHA-UHFFFAOYSA-N 0 0 444.940 4.714 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000012894337 518614644 /nfs/dbraw/zinc/61/46/44/518614644.db2.gz GTEWXHDHZCQKGI-KRWDZBQOSA-N 0 0 444.531 4.828 50 30 biogenic IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)C(C)C ZINC000036119265 518749634 /nfs/dbraw/zinc/74/96/34/518749634.db2.gz SXJUWVWOLKKOHP-NRFANRHFSA-N 0 0 440.609 4.540 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)SC1=S ZINC000001194106 518834045 /nfs/dbraw/zinc/83/40/45/518834045.db2.gz SILQXMFOVXPMPJ-FYJGNVAPSA-N 0 0 436.558 4.923 50 30 IJEARN C=CCN1c2cc(NC(=O)c3ccccc3Br)ccc2OCC(C)(C)C1=O ZINC000008959598 518874320 /nfs/dbraw/zinc/87/43/20/518874320.db2.gz QAEJYZCVLIMVFW-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN C=CCNC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc32)o1 ZINC000013014154 518898399 /nfs/dbraw/zinc/89/83/99/518898399.db2.gz WKMZODSMOMTRMM-UHFFFAOYSA-N 0 0 436.924 5.000 50 30 IJEARN C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC ZINC000013914415 519005299 /nfs/dbraw/zinc/00/52/99/519005299.db2.gz VEGFZQXELFPANI-HXUWFJFHSA-N 0 0 441.915 4.570 50 30 IJEARN C=CCOc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 ZINC000013566829 519056864 /nfs/dbraw/zinc/05/68/64/519056864.db2.gz ZZFKKVVWBQBPAH-DEOSSOPVSA-N 0 0 434.517 4.871 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113933 519092906 /nfs/dbraw/zinc/09/29/06/519092906.db2.gz HZQHJOZNHNCOCJ-QHCPKHFHSA-N 0 0 448.548 4.968 50 30 IJEARN C=CCc1cccc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)oc21 ZINC000002707858 519143863 /nfs/dbraw/zinc/14/38/63/519143863.db2.gz OVKBADBDVQGMRQ-UHFFFAOYSA-N 0 0 442.437 4.503 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(Cl)c1)sc1c2CCCC1 ZINC000000641523 519156707 /nfs/dbraw/zinc/15/67/07/519156707.db2.gz GGLWXFSSAPFLQJ-UHFFFAOYSA-N 0 0 445.997 4.907 50 30 IJEARN C=CCn1c(CN(C)Cc2cccc(OC)c2OC)nnc1SCc1cccc(F)c1 ZINC000055052528 519179527 /nfs/dbraw/zinc/17/95/27/519179527.db2.gz HOBUBOBOCUBPLW-UHFFFAOYSA-N 0 0 442.560 4.545 50 30 IJEARN C=CCn1c(SCC(=O)N(C)C2=CCCC2)nc2scc(-c3ccco3)c2c1=O ZINC000012741807 519198903 /nfs/dbraw/zinc/19/89/03/519198903.db2.gz KSMSDYRUNSBSDN-UHFFFAOYSA-N 0 0 427.551 4.522 50 30 IJEARN C=CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1ccncc1 ZINC000009949390 519202059 /nfs/dbraw/zinc/20/20/59/519202059.db2.gz QWJXSAZAAKEFLP-MRXNPFEDSA-N 0 0 437.594 4.536 50 30 IJEARN C=CCn1c(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nc2scc(-c3ccco3)c2c1=O ZINC000012541169 519203053 /nfs/dbraw/zinc/20/30/53/519203053.db2.gz QROFGMJWLAKMMJ-GASCZTMLSA-N 0 0 443.594 4.501 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@H](CC)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000023011895 519208014 /nfs/dbraw/zinc/20/80/14/519208014.db2.gz NXSMUTUMBVJEDK-INIZCTEOSA-N 0 0 441.984 4.638 50 30 IJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937283 519679770 /nfs/dbraw/zinc/67/97/70/519679770.db2.gz CGLHZYDKWVIUFQ-LJQANCHMSA-N 0 0 448.592 4.980 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000020503196 519877342 /nfs/dbraw/zinc/87/73/42/519877342.db2.gz NBDRVFAUEDNOIU-SANMLTNESA-N 0 0 447.579 4.838 50 30 IJEARN CCCCCCCCOc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 ZINC000072324423 520045623 /nfs/dbraw/zinc/04/56/23/520045623.db2.gz CRYMJFVJUIXMMJ-NRFANRHFSA-N 0 0 446.540 4.662 50 30 biogenic IJEARN CCCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020607625 520188193 /nfs/dbraw/zinc/18/81/93/520188193.db2.gz QJIAFGLPMOFASE-UHFFFAOYSA-N 0 0 426.514 4.947 50 30 IJEARN CC1(C)CC(=O)c2cc(NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c(=O)oc2C1 ZINC000012856925 520275941 /nfs/dbraw/zinc/27/59/41/520275941.db2.gz LVNPWFFYPFCHND-UHFFFAOYSA-N 0 0 441.483 4.857 50 30 IJEARN CCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OCC ZINC000012856276 520321269 /nfs/dbraw/zinc/32/12/69/520321269.db2.gz ARQVIILQGSBDHY-XSSIKURBSA-N 0 0 442.556 4.504 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258087 520533275 /nfs/dbraw/zinc/53/32/75/520533275.db2.gz NFTSWEXTUICHNJ-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036301383 520534966 /nfs/dbraw/zinc/53/49/66/520534966.db2.gz UCOBGCPCAIRNIC-CPNJWEJPSA-N 0 0 425.506 4.643 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036301331 520535344 /nfs/dbraw/zinc/53/53/44/520535344.db2.gz LOORAOMZQOZYDN-HMMYKYKNSA-N 0 0 438.549 4.695 50 30 IJEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000025763038 520812692 /nfs/dbraw/zinc/81/26/92/520812692.db2.gz FGNAIAAWNHNLML-IBGZPJMESA-N 0 0 428.319 4.995 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019774732 520819046 /nfs/dbraw/zinc/81/90/46/520819046.db2.gz AFBUHMKKTFNWOL-NRFANRHFSA-N 0 0 429.900 4.522 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095528621 520823097 /nfs/dbraw/zinc/82/30/97/520823097.db2.gz VXQSLJROCVZFJI-DEOSSOPVSA-N 0 0 431.532 4.782 50 30 IJEARN CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(O)c1 ZINC000002478012 520881472 /nfs/dbraw/zinc/88/14/72/520881472.db2.gz UMHZNUYYWVLOCK-PCLIKHOPSA-N 0 0 441.528 4.929 50 30 IJEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(N)OC2=C1C(=O)CCC2 ZINC000017143866 520917810 /nfs/dbraw/zinc/91/78/10/520917810.db2.gz FKGBNYJTYPAHNM-HSZRJFAPSA-N 0 0 447.531 4.900 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000726630 521237323 /nfs/dbraw/zinc/23/73/23/521237323.db2.gz ZTFUBUHAVFAYFK-HSZRJFAPSA-N 0 0 425.525 4.548 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)cc1)NCc1c(C)nn(CC)c1C ZINC000032972227 521514694 /nfs/dbraw/zinc/51/46/94/521514694.db2.gz LJAZTYMVXNYOFO-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCN1C=C(C(=O)C=Cc2ccc(Br)cc2)[C@H](c2ccc(OC)cc2)NC1=O ZINC000012390452 521543983 /nfs/dbraw/zinc/54/39/83/521543983.db2.gz UFASMALKCXKATE-VGZTZGLTSA-N 0 0 441.325 4.710 50 30 IJEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874228 521589896 /nfs/dbraw/zinc/58/98/96/521589896.db2.gz LLYWYRGFRQPQJI-DEOSSOPVSA-N 0 0 442.519 4.865 50 30 IJEARN CCc1ccccc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575915 521849491 /nfs/dbraw/zinc/84/94/91/521849491.db2.gz PUJPTGURHPBBDK-MOSHPQCFSA-N 0 0 442.537 4.936 50 30 IJEARN CC[C@@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000095944756 521877367 /nfs/dbraw/zinc/87/73/67/521877367.db2.gz OPSXDOJKSIBRNM-KRWDZBQOSA-N 0 0 426.933 4.589 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccccc1Cl ZINC000002542583 521990602 /nfs/dbraw/zinc/99/06/02/521990602.db2.gz BZKKTZKLZWOBER-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N/c2ccc(C)c(C)c2)NC1=O ZINC000009262587 522631075 /nfs/dbraw/zinc/63/10/75/522631075.db2.gz JELGZALUNLOSRM-LPYMAVHISA-N 0 0 437.565 4.812 50 30 IJEARN COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009076525 522739489 /nfs/dbraw/zinc/73/94/89/522739489.db2.gz MDQXWXSWNXVXAL-YYADALCUSA-N 0 0 429.505 4.625 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O ZINC000012861635 522817871 /nfs/dbraw/zinc/81/78/71/522817871.db2.gz KIQUHKLEMDMIHT-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257508 522895087 /nfs/dbraw/zinc/89/50/87/522895087.db2.gz ZSZDIWQVTRKDPC-MHWRWJLKSA-N 0 0 435.423 4.873 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019535474 522954409 /nfs/dbraw/zinc/95/44/09/522954409.db2.gz CSTXPNHRQULPID-QHCPKHFHSA-N 0 0 439.552 4.881 50 30 IJEARN COc1ccc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)n2C[C@H]2CCCO2)cc1 ZINC000013016480 523263942 /nfs/dbraw/zinc/26/39/42/523263942.db2.gz RTRGFLLDFZINMG-YADHBBJMSA-N 0 0 434.565 4.668 50 30 IJEARN COc1ccc(-n2c(Sc3ccc(C#N)cn3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000012792835 523323783 /nfs/dbraw/zinc/32/37/83/523323783.db2.gz BGNSQYLPLKUWDF-UHFFFAOYSA-N 0 0 446.557 4.752 50 30 IJEARN COc1ccc(C(=O)[C@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000020791644 523779622 /nfs/dbraw/zinc/77/96/22/523779622.db2.gz XOCUIIPGBBIAGL-GSLIJJQTSA-N 0 0 432.483 4.500 50 30 IJEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000096486148 523864748 /nfs/dbraw/zinc/86/47/48/523864748.db2.gz NJWWYXQNTHHZJM-RHKYMZEHSA-N 0 0 440.528 4.943 50 30 IJEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000003041457 524066293 /nfs/dbraw/zinc/06/62/93/524066293.db2.gz FWLAURAEYIQIQP-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000027532602 524109158 /nfs/dbraw/zinc/10/91/58/524109158.db2.gz UNOZXUVFHHLNFH-JOCHJYFZSA-N 0 0 445.544 4.912 50 30 IJEARN Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)c1 ZINC000012418366 524117160 /nfs/dbraw/zinc/11/71/60/524117160.db2.gz AJAVVQKQUZFASZ-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)c1 ZINC000012418612 524182632 /nfs/dbraw/zinc/18/26/32/524182632.db2.gz IOSMNFYDAXKXDX-JXMROGBWSA-N 0 0 432.911 4.641 50 30 IJEARN Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(CC#N)c3ccccc3)n2n1 ZINC000013128684 524340056 /nfs/dbraw/zinc/34/00/56/524340056.db2.gz USRCFTIYVJTIQZ-UHFFFAOYSA-N 0 0 427.533 4.662 50 30 IJEARN COc1ccccc1OCCOc1ccccc1/C=N/NC(=S)Nc1ccccc1C ZINC000009435151 524677418 /nfs/dbraw/zinc/67/74/18/524677418.db2.gz FTUIBOSILLGMFQ-KOEQRZSOSA-N 0 0 435.549 4.782 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000013319799 524803153 /nfs/dbraw/zinc/80/31/53/524803153.db2.gz OQPONTFTZQZSGR-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1ccc(NC(CCCN2C(=O)c3ccccc3C2=O)=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000012447807 525267385 /nfs/dbraw/zinc/26/73/85/525267385.db2.gz OJIUWKNURHCBBR-UHFFFAOYSA-N 0 0 444.531 4.696 50 30 IJEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c1OC ZINC000020611565 525768434 /nfs/dbraw/zinc/76/84/34/525768434.db2.gz VKKHKURFQLFSJF-UCQKPKSFSA-N 0 0 431.488 4.658 50 30 biogenic IJEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccccc2)cc1C ZINC000002622952 525900316 /nfs/dbraw/zinc/90/03/16/525900316.db2.gz BKAJOSIHZIRTOZ-XMMPIXPASA-N 0 0 433.581 4.698 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000000702953 525984672 /nfs/dbraw/zinc/98/46/72/525984672.db2.gz AXGIAISOBCDDTP-QHCPKHFHSA-N 0 0 441.487 4.606 50 30 IJEARN Cc1ccc(C(=O)N/C(=N/c2cccc(C(F)(F)F)c2)NCc2ccncc2)cc1C ZINC000015729808 526078481 /nfs/dbraw/zinc/07/84/81/526078481.db2.gz UUNKLCAYMAGIDI-UHFFFAOYSA-N 0 0 426.442 4.925 50 30 IJEARN N#CCCCOc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000059770953 526445713 /nfs/dbraw/zinc/44/57/13/526445713.db2.gz FDNGXVFIEQISGP-MCADVSAISA-N 0 0 435.568 4.515 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1 ZINC000035426758 526652203 /nfs/dbraw/zinc/65/22/03/526652203.db2.gz WFUSTCRLYZHTKR-UHFFFAOYSA-N 0 0 436.500 4.547 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 ZINC000012348120 526966863 /nfs/dbraw/zinc/96/68/63/526966863.db2.gz FRZKFQROIYGNJH-GOSISDBHSA-N 0 0 436.309 4.905 50 30 IJEARN O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2 ZINC000021356308 526969983 /nfs/dbraw/zinc/96/99/83/526969983.db2.gz QVAJRSGFFPBBCM-QHCPKHFHSA-N 0 0 438.480 4.788 50 30 IJEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(O)cc1 ZINC000064874133 527182205 /nfs/dbraw/zinc/18/22/05/527182205.db2.gz GVAPGXYDMJSVHW-OAQYLSRUSA-N 0 0 434.883 4.516 50 30 IJEARN O=S(=O)(N/N=C\c1cccc(OCc2c(F)cccc2Cl)c1)c1ccc(F)cc1 ZINC000032577642 527203368 /nfs/dbraw/zinc/20/33/68/527203368.db2.gz WEJRHXOCYXPLFG-MSXFZWOLSA-N 0 0 436.867 4.510 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)s1 ZINC000012348064 527455777 /nfs/dbraw/zinc/45/57/77/527455777.db2.gz GHJRRKRYYYUHJW-KRWDZBQOSA-N 0 0 442.338 4.554 50 30 IJEARN Cn1nc(-c2ccsc2)cc1NC(=O)C(=O)Nc1cccc(Cl)c1OCC(F)F ZINC000328596701 527539448 /nfs/dbraw/zinc/53/94/48/527539448.db2.gz QLIYGEXZKZLKEQ-UHFFFAOYSA-N 0 0 440.859 4.673 50 30 IJEARN O=C(/C=C/c1ccccc1Br)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000015979789 527634143 /nfs/dbraw/zinc/63/41/43/527634143.db2.gz MZFPMGNEGNDQRD-SDNWHVSQSA-N 0 0 448.382 4.910 50 30 IJEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1 ZINC000013575000 527642921 /nfs/dbraw/zinc/64/29/21/527642921.db2.gz BSDWEWHWFMCPGH-OUKQBFOZSA-N 0 0 447.512 4.789 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000659250 555526037 /nfs/dbraw/zinc/52/60/37/555526037.db2.gz VXQSLJROCVZFJI-XMMPIXPASA-N 0 0 431.532 4.782 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000000707938 555545342 /nfs/dbraw/zinc/54/53/42/555545342.db2.gz VZDBMFDIVHQSSH-HJPURHCSSA-N 0 0 437.923 4.883 50 30 IJEARN COc1ccc(/N=C2/S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000001014558 555602450 /nfs/dbraw/zinc/60/24/50/555602450.db2.gz LYMITISHXLHCNP-JHHKTYBCSA-N 0 0 434.477 4.628 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 ZINC000001154187 555657848 /nfs/dbraw/zinc/65/78/48/555657848.db2.gz UZZYXEALCGUJPD-QFIPXVFZSA-N 0 0 432.451 4.791 50 30 IJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001201835 555678752 /nfs/dbraw/zinc/67/87/52/555678752.db2.gz ZKBAZPZQAAALNH-CJFMBICVSA-N 0 0 431.532 4.953 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@@H](c3cccc(O)c3)C12 ZINC000001282833 555689055 /nfs/dbraw/zinc/68/90/55/555689055.db2.gz CKKWWEBAZKUBPC-FQEVSTJZSA-N 0 0 438.940 4.951 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001476185 555701455 /nfs/dbraw/zinc/70/14/55/555701455.db2.gz PDXXJQQKWKRSFP-FPTDNZKUSA-N 0 0 447.934 4.805 50 30 biogenic IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3Cl)S2)cc1 ZINC000002359757 555772100 /nfs/dbraw/zinc/77/21/00/555772100.db2.gz KYOUPAAOBPPXOW-TYLRVVQJSA-N 0 0 436.364 4.945 50 30 IJEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1 ZINC000002530471 555786140 /nfs/dbraw/zinc/78/61/40/555786140.db2.gz GLLCACXQTBIOTE-MFKUBSTISA-N 0 0 437.496 4.764 50 30 IJEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1 ZINC000002530349 555786185 /nfs/dbraw/zinc/78/61/85/555786185.db2.gz KKRNITIEXBVSBK-FOKLQQMPSA-N 0 0 447.969 4.600 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000002758244 555811817 /nfs/dbraw/zinc/81/18/17/555811817.db2.gz YPPVYBBMYQKBCC-HSZRJFAPSA-N 0 0 437.923 4.930 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002820162 555829845 /nfs/dbraw/zinc/82/98/45/555829845.db2.gz JKMPTDMUNQLZOP-QFIPXVFZSA-N 0 0 437.561 4.974 50 30 IJEARN COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)c1O ZINC000002890550 555859673 /nfs/dbraw/zinc/85/96/73/555859673.db2.gz YOIGNJVZEUSKQX-NRFANRHFSA-N 0 0 434.879 4.702 50 30 IJEARN CC(C)(C)c1ccc(OCCOc2ccc(C=NN3C(=O)CSC3=S)cc2)cc1 ZINC000002966549 555868642 /nfs/dbraw/zinc/86/86/42/555868642.db2.gz ANZHOZSRXHAAAE-OEAKJJBVSA-N 0 0 428.579 4.636 50 30 IJEARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)c1 ZINC000006073740 556073470 /nfs/dbraw/zinc/07/34/70/556073470.db2.gz BZVRJQJGTUBRPH-JLHYYAGUSA-N 0 0 441.487 4.752 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000006352158 556085594 /nfs/dbraw/zinc/08/55/94/556085594.db2.gz VYUVBRYCSCVGMJ-QHCPKHFHSA-N 0 0 446.478 4.788 50 30 IJEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000006444433 556087979 /nfs/dbraw/zinc/08/79/79/556087979.db2.gz UPINDSMBISZAES-DEOSSOPVSA-N 0 0 446.547 4.952 50 30 IJEARN Cc1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 ZINC000002672803 556118277 /nfs/dbraw/zinc/11/82/77/556118277.db2.gz ZVUPPJMEJLMPFX-KRWDZBQOSA-N 0 0 428.772 4.955 50 30 IJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 ZINC000002789872 556139358 /nfs/dbraw/zinc/13/93/58/556139358.db2.gz KFJPLPHMVIGOLK-DNTJNYDQSA-N 0 0 443.273 4.754 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)cnn1C ZINC000002797933 556141888 /nfs/dbraw/zinc/14/18/88/556141888.db2.gz SWFWYVDIXDNDBT-YSURURNPSA-N 0 0 435.311 4.789 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(C)o2)C1=O ZINC000008400729 556166206 /nfs/dbraw/zinc/16/62/06/556166206.db2.gz VENHKXANGCOQRA-AQTBWJFISA-N 0 0 439.533 4.747 50 30 IJEARN CCc1ccc(CCOc2ccc(/C=C/C(=O)c3ccc(S(C)(=O)=O)cc3)cc2)nc1 ZINC000008715911 556202343 /nfs/dbraw/zinc/20/23/43/556202343.db2.gz JFJIDVAYKYRGSH-VIZOYTHASA-N 0 0 435.545 4.565 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008892343 556230939 /nfs/dbraw/zinc/23/09/39/556230939.db2.gz QXRLVKACWMBLBR-UQBPGWFLSA-N 0 0 447.531 4.716 50 30 IJEARN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1 ZINC000009018957 556241238 /nfs/dbraw/zinc/24/12/38/556241238.db2.gz BFGMJKUZLGYIIP-CRUCUMJDSA-N 0 0 441.862 4.532 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000009019225 556241334 /nfs/dbraw/zinc/24/13/34/556241334.db2.gz LKZFXIFUYMTDRZ-QFIPXVFZSA-N 0 0 433.435 4.626 50 30 IJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009065433 556244504 /nfs/dbraw/zinc/24/45/04/556244504.db2.gz CYFNADYJCIYAFD-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000009109552 556247418 /nfs/dbraw/zinc/24/74/18/556247418.db2.gz ZGODENBIYKKLIC-LJQANCHMSA-N 0 0 438.823 4.620 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009185711 556250482 /nfs/dbraw/zinc/25/04/82/556250482.db2.gz ZDEPUGOYKDNXOD-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186711 556250568 /nfs/dbraw/zinc/25/05/68/556250568.db2.gz UWCAGNHTLPWJOE-FQEVSTJZSA-N 0 0 434.517 4.942 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009240598 556266349 /nfs/dbraw/zinc/26/63/49/556266349.db2.gz OFTZJYPSGFLGFV-IBGZPJMESA-N 0 0 435.277 4.627 50 30 IJEARN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N\c1ccccc1 ZINC000009258970 556267374 /nfs/dbraw/zinc/26/73/74/556267374.db2.gz SYVLQUJFZWEGLE-RINAVELBSA-N 0 0 432.929 4.608 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009272445 556271462 /nfs/dbraw/zinc/27/14/62/556271462.db2.gz CDCWAMLDWWRRHW-JOCHJYFZSA-N 0 0 433.435 4.626 50 30 IJEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000009483318 556294272 /nfs/dbraw/zinc/29/42/72/556294272.db2.gz YOBJGPXWDOSCKD-DEOSSOPVSA-N 0 0 435.593 4.771 50 30 IJEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000009484242 556294451 /nfs/dbraw/zinc/29/44/51/556294451.db2.gz DOCTXOQVILBHJS-KBMIEXCESA-N 0 0 438.487 4.866 50 30 IJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671527 556431299 /nfs/dbraw/zinc/43/12/99/556431299.db2.gz RGHAIGFRJJLTFK-UHFFFAOYSA-N 0 0 446.942 4.669 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 ZINC000015321592 556520761 /nfs/dbraw/zinc/52/07/61/556520761.db2.gz MDBKIYPUZYYUMY-VTOVKPRRSA-N 0 0 426.900 4.580 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000015836767 556555582 /nfs/dbraw/zinc/55/55/82/556555582.db2.gz PWBMAHVWSWHJFK-HXUWFJFHSA-N 0 0 427.426 4.707 50 30 IJEARN COc1cccc(/C=C2/Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1 ZINC000033548116 556565580 /nfs/dbraw/zinc/56/55/80/556565580.db2.gz HDJCACBKSRKRSB-ZMOGYAJESA-N 0 0 445.471 4.646 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(Cl)c1 ZINC000032973623 556594549 /nfs/dbraw/zinc/59/45/49/556594549.db2.gz AXIJGSUKEXLQNX-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(Cl)c1 ZINC000032973626 556594562 /nfs/dbraw/zinc/59/45/62/556594562.db2.gz BEMDZUUODGFJTR-UHFFFAOYSA-N 0 0 441.938 4.578 50 30 IJEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000016294152 556598930 /nfs/dbraw/zinc/59/89/30/556598930.db2.gz WHYMZJDTERLIMF-HSZRJFAPSA-N 0 0 447.491 4.518 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1C ZINC000016393146 556604793 /nfs/dbraw/zinc/60/47/93/556604793.db2.gz RGSDHPUKWZTNFR-DFBJGRDBSA-N 0 0 430.548 4.596 50 30 IJEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1C#N ZINC000032997562 556609462 /nfs/dbraw/zinc/60/94/62/556609462.db2.gz VWTYSCIEDPMBNI-HSZRJFAPSA-N 0 0 445.548 4.911 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733174 556632229 /nfs/dbraw/zinc/63/22/29/556632229.db2.gz TXDBXLSCPZOHFY-ISKFKSNPSA-N 0 0 447.531 4.571 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC=C)cc1 ZINC000016741380 556635065 /nfs/dbraw/zinc/63/50/65/556635065.db2.gz RDDXAZVKFIKJPX-HSZRJFAPSA-N 0 0 433.504 4.723 50 30 IJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 ZINC000011865054 556664599 /nfs/dbraw/zinc/66/45/99/556664599.db2.gz ACHQERLWBZBUHE-JJFYIABZSA-N 0 0 448.471 4.916 50 30 biogenic IJEARN O=S(=O)(N/N=C\c1ccccc1OCc1ccc(F)cc1Cl)c1ccc(F)cc1 ZINC000017100794 556665699 /nfs/dbraw/zinc/66/56/99/556665699.db2.gz SZXBQSQPYLTFOW-MSXFZWOLSA-N 0 0 436.867 4.510 50 30 IJEARN Cc1ccc(-c2csc3c2nc(SCC(=O)Nc2ccccc2C#N)n(C)c3=O)cc1 ZINC000033022360 556687378 /nfs/dbraw/zinc/68/73/78/556687378.db2.gz FPHXIZXPXRIOLV-UHFFFAOYSA-N 0 0 446.557 4.573 50 30 IJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000013733190 556721130 /nfs/dbraw/zinc/72/11/30/556721130.db2.gz WKLINECTBVJLPT-GOSISDBHSA-N 0 0 439.924 4.587 50 30 IJEARN N#CC1=C(N)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 ZINC000033905213 556722980 /nfs/dbraw/zinc/72/29/80/556722980.db2.gz CPEXJVDFMKPEIQ-CYBMUJFWSA-N 0 0 443.370 4.668 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019535966 556794091 /nfs/dbraw/zinc/79/40/91/556794091.db2.gz LRTDHPDQLDCIJW-NRFANRHFSA-N 0 0 445.943 4.898 50 30 IJEARN N#CC1(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)CCCCC1 ZINC000003344116 556813205 /nfs/dbraw/zinc/81/32/05/556813205.db2.gz ODXPOFFCCSDRMK-UHFFFAOYSA-N 0 0 435.528 4.508 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 ZINC000003348081 556813626 /nfs/dbraw/zinc/81/36/26/556813626.db2.gz QLWHABZDJNTSQZ-UHFFFAOYSA-N 0 0 446.923 4.585 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019644601 556839145 /nfs/dbraw/zinc/83/91/45/556839145.db2.gz YNPLALOYFKNWLX-DVECYGJZSA-N 0 0 446.503 4.908 50 30 IJEARN CCn1c(CCc2cccc(NS(=O)(=O)c3cccc(C#N)c3)c2)nc2ccccc21 ZINC000033116548 556862502 /nfs/dbraw/zinc/86/25/02/556862502.db2.gz XHJKFTBCBVVYQN-UHFFFAOYSA-N 0 0 430.533 4.514 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1c(F)cccc1Cl ZINC000097104959 556987679 /nfs/dbraw/zinc/98/76/79/556987679.db2.gz LQRCVQKNSGTJBC-KSFYIVLOSA-N 0 0 432.875 4.816 50 30 IJEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000017177973 557030966 /nfs/dbraw/zinc/03/09/66/557030966.db2.gz XTLMWKBRDMYFHH-UHFFFAOYSA-N 0 0 443.594 4.509 50 30 IJEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)cc1OC ZINC000046125881 557038213 /nfs/dbraw/zinc/03/82/13/557038213.db2.gz FDYANZNNQGXJAL-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(C)C)c2)c1 ZINC000046128757 557039325 /nfs/dbraw/zinc/03/93/25/557039325.db2.gz OZXQOTJMOZPNTR-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4OC)nn32)cc1 ZINC000017242798 557043342 /nfs/dbraw/zinc/04/33/42/557043342.db2.gz FNGIQJQOPUXVOI-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN N#Cc1ccc(S(=O)(=O)N(Cc2ccsc2)c2ccc(Br)cc2)cc1 ZINC000048290727 557055335 /nfs/dbraw/zinc/05/53/35/557055335.db2.gz OEZFSWGLNIKXHE-UHFFFAOYSA-N 0 0 433.352 4.778 50 30 IJEARN O=C1CCCC2=C1C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000023410334 557090944 /nfs/dbraw/zinc/09/09/44/557090944.db2.gz PAGOXIOTQPUFLS-UHFFFAOYSA-N 0 0 444.487 4.875 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc(Br)cc1 ZINC000004793585 557126467 /nfs/dbraw/zinc/12/64/67/557126467.db2.gz UDXLLTWLSOCOTK-CYBMUJFWSA-N 0 0 432.343 4.808 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000016247934 557148162 /nfs/dbraw/zinc/14/81/62/557148162.db2.gz XMXGQVDQQXDHBG-YQMDHOPXSA-N 0 0 431.920 4.934 50 30 IJEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2cccc(OC)c2o1 ZINC000009263502 557184941 /nfs/dbraw/zinc/18/49/41/557184941.db2.gz UIFJUZPOYHPEER-UHFFFAOYSA-N 0 0 446.532 4.567 50 30 IJEARN C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1 ZINC000009327832 557186956 /nfs/dbraw/zinc/18/69/56/557186956.db2.gz FDOCAGKYMONBRZ-UHFFFAOYSA-N 0 0 430.936 4.521 50 30 IJEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000100822206 557188462 /nfs/dbraw/zinc/18/84/62/557188462.db2.gz LAFQJHNVUPFAFW-VYIQYICTSA-N 0 0 430.529 4.982 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)o1 ZINC000000796071 557204813 /nfs/dbraw/zinc/20/48/13/557204813.db2.gz OCVXGVFZZCDGAM-HXUWFJFHSA-N 0 0 446.484 4.995 50 30 IJEARN CCOC(=O)c1c(NC(=O)CCSC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023309912 557212072 /nfs/dbraw/zinc/21/20/72/557212072.db2.gz UIOMPKOKLVZMKY-QFIPXVFZSA-N 0 0 428.579 4.567 50 30 IJEARN O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097953850 557230691 /nfs/dbraw/zinc/23/06/91/557230691.db2.gz CPMAAXGLASNJEL-LBPRGKRZSA-N 0 0 435.164 4.839 50 30 IJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000018042655 557234369 /nfs/dbraw/zinc/23/43/69/557234369.db2.gz UAARFLVRIFKWRS-ZPKJPUMHSA-N 0 0 425.554 4.682 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc(Br)c3)C12 ZINC000018197391 557248769 /nfs/dbraw/zinc/24/87/69/557248769.db2.gz SMVIZPHPFXYLIN-SGTLLEGYSA-N 0 0 427.327 4.518 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc1OC ZINC000018198066 557250118 /nfs/dbraw/zinc/25/01/18/557250118.db2.gz NOBGRLRSGGDKLE-UQBPGWFLSA-N 0 0 444.535 4.834 50 30 IJEARN CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000027020941 557255140 /nfs/dbraw/zinc/25/51/40/557255140.db2.gz PWPACRRTRPKNOR-RXVVDRJESA-N 0 0 441.549 4.684 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101287415 557267916 /nfs/dbraw/zinc/26/79/16/557267916.db2.gz DSWLGRSFPCNQID-MOBKVPTQSA-N 0 0 446.890 4.926 50 30 IJEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OCC ZINC000101329542 557274000 /nfs/dbraw/zinc/27/40/00/557274000.db2.gz CZBGVGAYCPDLQL-UHFFFAOYSA-N 0 0 445.519 4.544 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000100913907 557278407 /nfs/dbraw/zinc/27/84/07/557278407.db2.gz CJHAFSLTGIYZFY-HXUWFJFHSA-N 0 0 429.476 4.507 50 30 IJEARN O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 ZINC000100975183 557280558 /nfs/dbraw/zinc/28/05/58/557280558.db2.gz ADOPIQMSCCFUHR-KFGJJWJMSA-N 0 0 442.949 4.906 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2OC)c1C ZINC000032971560 557319427 /nfs/dbraw/zinc/31/94/27/557319427.db2.gz RLSAYMSLBASTTK-UHFFFAOYSA-N 0 0 439.947 4.580 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102401870 557320936 /nfs/dbraw/zinc/32/09/36/557320936.db2.gz IPOKILIXETWYSI-HOGKFDNTSA-N 0 0 446.459 4.933 50 30 IJEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)c1 ZINC000033088227 557322491 /nfs/dbraw/zinc/32/24/91/557322491.db2.gz WFTMHNRREFUOFH-SFHVURJKSA-N 0 0 428.517 4.585 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102433322 557322503 /nfs/dbraw/zinc/32/25/03/557322503.db2.gz RYWHKTYMJLACQR-NXLSWJSLSA-N 0 0 442.515 4.836 50 30 IJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102489511 557332339 /nfs/dbraw/zinc/33/23/39/557332339.db2.gz FQBWXBMYQJLFMV-CNVXJRLLSA-N 0 0 425.550 4.646 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102536338 557345486 /nfs/dbraw/zinc/34/54/86/557345486.db2.gz RMMWGMZWMUHDJD-ZHHPLPSFSA-N 0 0 446.478 4.631 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000102523190 557352867 /nfs/dbraw/zinc/35/28/67/557352867.db2.gz WOPTWPFWTIOJOD-VCJOYTQFSA-N 0 0 432.303 4.594 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102607022 557354729 /nfs/dbraw/zinc/35/47/29/557354729.db2.gz ZXZSYZGJQKUJAS-NHFXJNLRSA-N 0 0 429.900 4.579 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102613990 557359219 /nfs/dbraw/zinc/35/92/19/557359219.db2.gz PBLVRLKVZVTMEX-HOGKFDNTSA-N 0 0 444.443 4.620 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102649633 557361351 /nfs/dbraw/zinc/36/13/51/557361351.db2.gz YYBVXZPROMUFEI-CQFCTDAOSA-N 0 0 449.547 4.593 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102667648 557362617 /nfs/dbraw/zinc/36/26/17/557362617.db2.gz GPMBIALFYZEGMB-LEQIOXTRSA-N 0 0 429.472 4.533 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)c2c1 ZINC000044167672 557365202 /nfs/dbraw/zinc/36/52/02/557365202.db2.gz URNJEEHERHANOM-UHFFFAOYSA-N 0 0 436.462 4.638 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102702822 557365815 /nfs/dbraw/zinc/36/58/15/557365815.db2.gz YCZYTDVJXHBUDS-AYWGPLOBSA-N 0 0 428.488 4.840 50 30 IJEARN COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1 ZINC000100211704 557368528 /nfs/dbraw/zinc/36/85/28/557368528.db2.gz SIDVVSVYIRWELL-HXUWFJFHSA-N 0 0 440.451 4.638 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102873350 557396230 /nfs/dbraw/zinc/39/62/30/557396230.db2.gz YHLUVWYEUKHOCN-MOBKVPTQSA-N 0 0 444.443 4.538 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102882917 557408730 /nfs/dbraw/zinc/40/87/30/557408730.db2.gz BNKGMXORMSBJJE-WMZGQSCCSA-N 0 0 425.912 4.503 50 30 IJEARN C=CCNC(=O)/C(=C/c1ccc(OC(C)C)cc1)NC(=O)c1ccc(OCCCC)cc1 ZINC000033605350 557419783 /nfs/dbraw/zinc/41/97/83/557419783.db2.gz QABZLFRRNRFEOC-MOHJPFBDSA-N 0 0 436.552 4.726 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000104078468 557449872 /nfs/dbraw/zinc/44/98/72/557449872.db2.gz BAMRLDRIKVNSNG-AYWGPLOBSA-N 0 0 429.472 4.639 50 30 IJEARN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000107877979 557536823 /nfs/dbraw/zinc/53/68/23/557536823.db2.gz IFXZUCFZVIIURH-UHFFFAOYSA-N 0 0 449.279 4.828 50 30 IJEARN COc1ccc([C@@H]2c3c(=O)[nH]c(-c4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044974093 557541971 /nfs/dbraw/zinc/54/19/71/557541971.db2.gz BBOBQNLSEFXWKS-FQEVSTJZSA-N 0 0 427.504 4.646 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(CC)cc2)cc1OCC ZINC000045940572 557549022 /nfs/dbraw/zinc/54/90/22/557549022.db2.gz USGLBYQYFQNHTK-UHFFFAOYSA-N 0 0 446.551 4.840 50 30 IJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000000945523 562919731 /nfs/dbraw/zinc/91/97/31/562919731.db2.gz OUUVBYPBLDESQT-UHFFFAOYSA-N 0 0 436.519 4.771 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000001074851 562920245 /nfs/dbraw/zinc/92/02/45/562920245.db2.gz BFNRLDJAXRLKKI-UHFFFAOYSA-N 0 0 435.505 4.870 50 30 IJEARN CSc1sc(-c2ccnc(SCCS(C)(=O)=O)n2)c(-c2ccccc2)c1C#N ZINC000002154172 562925994 /nfs/dbraw/zinc/92/59/94/562925994.db2.gz GMSGTTCZEFVDBL-UHFFFAOYSA-N 0 0 447.632 4.602 50 30 IJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl ZINC000003295352 562933922 /nfs/dbraw/zinc/93/39/22/562933922.db2.gz VAVKSCBZUORYSN-UHFFFAOYSA-N 0 0 439.364 4.611 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000003424814 562935654 /nfs/dbraw/zinc/93/56/54/562935654.db2.gz NDJLFLIRRSUQRH-UHFFFAOYSA-N 0 0 429.480 4.676 50 30 IJEARN CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 ZINC000008601833 562955662 /nfs/dbraw/zinc/95/56/62/562955662.db2.gz UAIKPQWVURFPSH-UHFFFAOYSA-N 0 0 440.569 4.663 50 30 IJEARN COc1ccccc1C(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1 ZINC000034734359 568737608 /nfs/dbraw/zinc/73/76/08/568737608.db2.gz SFVMNHHCBIKIAI-UHFFFAOYSA-N 0 0 440.503 4.651 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 ZINC000003450604 568749611 /nfs/dbraw/zinc/74/96/11/568749611.db2.gz XGMPSGJJJPZWRU-JOCHJYFZSA-N 0 0 447.004 4.702 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016731568 568792772 /nfs/dbraw/zinc/79/27/72/568792772.db2.gz AIRXVTNTFOJZML-QHCPKHFHSA-N 0 0 435.520 4.600 50 30 IJEARN COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000001427539 568794120 /nfs/dbraw/zinc/79/41/20/568794120.db2.gz KMPINJKHPMTKGB-FQEVSTJZSA-N 0 0 448.563 4.710 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1OC ZINC000013723413 568824361 /nfs/dbraw/zinc/82/43/61/568824361.db2.gz WATVPTXXPIFEAU-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC)C2=O)cc1Br ZINC000016681426 568829998 /nfs/dbraw/zinc/82/99/98/568829998.db2.gz HPYRYHICVBRIEQ-WQLSENKSSA-N 0 0 447.148 4.833 50 30 IJEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000016791017 568830350 /nfs/dbraw/zinc/83/03/50/568830350.db2.gz RSCKEFHVNSYHFK-ZCXUNETKSA-N 0 0 426.950 4.644 50 30 IJEARN C=CCNC(=O)[C@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cc(C)ccc1C ZINC000016936788 568830421 /nfs/dbraw/zinc/83/04/21/568830421.db2.gz SMMYNWGCIWKODP-INIZCTEOSA-N 0 0 441.622 4.718 50 30 IJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCCC3 ZINC000000985027 568832505 /nfs/dbraw/zinc/83/25/05/568832505.db2.gz XRIXTEGVHDGQRR-UHFFFAOYSA-N 0 0 438.578 4.651 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 ZINC000001122593 568832924 /nfs/dbraw/zinc/83/29/24/568832924.db2.gz MCJSLPWAFDKZFL-UHFFFAOYSA-N 0 0 444.354 4.877 50 30 IJEARN C=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000001120781 568833328 /nfs/dbraw/zinc/83/33/28/568833328.db2.gz FJQANAGXCSOGTA-CQSZACIVSA-N 0 0 440.590 4.843 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc3ccccc3c2)C1=O ZINC000001131281 568833461 /nfs/dbraw/zinc/83/34/61/568833461.db2.gz XVEXUUGCUPHNRD-QHCPKHFHSA-N 0 0 436.305 4.596 50 30 IJEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000688378 568836382 /nfs/dbraw/zinc/83/63/82/568836382.db2.gz QSLYUBGFUKGBIS-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](/N=C\c1ccccc1)CC2 ZINC000104250778 568843762 /nfs/dbraw/zinc/84/37/62/568843762.db2.gz IHVMRCPFTAYPNY-CLYXNRFPSA-N 0 0 431.488 4.552 50 30 IJEARN CCOC(=O)C1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000212202757 568862305 /nfs/dbraw/zinc/86/23/05/568862305.db2.gz GJQUNXDSRNLPMS-XFQWXJFMSA-N 0 0 436.420 4.512 50 30 IJEARN COc1ccc([C@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br ZINC000016037969 568868392 /nfs/dbraw/zinc/86/83/92/568868392.db2.gz JQLLMUOVGXVQGB-CZXBDPFFSA-N 0 0 439.353 4.990 50 30 IJEARN O/N=C1\C[C@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1 ZINC000245256985 568914171 /nfs/dbraw/zinc/91/41/71/568914171.db2.gz VKKWQGOIAYICRL-XBGLBBOQSA-N 0 0 444.531 4.864 50 30 IJEARN O=C(Nc1nnc(N=Cc2ccc(Br)s2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000001883261 568917365 /nfs/dbraw/zinc/91/73/65/568917365.db2.gz VKLKRUBLAXFOKJ-FRKPEAEDSA-N 0 0 438.288 4.657 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000006502107 568928000 /nfs/dbraw/zinc/92/80/00/568928000.db2.gz QBVGDNSOWMNGKH-BEIQUOEZSA-N 0 0 439.562 4.892 50 30 IJEARN N#Cc1ccc(C(=O)Nc2c(-c3ccccc3)nc3sc(N4CCCCC4)nn32)cc1 ZINC000065320947 569136363 /nfs/dbraw/zinc/13/63/63/569136363.db2.gz MTJVLROZGWERFM-UHFFFAOYSA-N 0 0 428.521 4.572 50 30 IJEARN COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@H](c1ccc(OC)c(OC)c1)N2 ZINC000016739951 569160843 /nfs/dbraw/zinc/16/08/43/569160843.db2.gz DZJFATLNGOPPGJ-QHCPKHFHSA-N 0 0 436.508 4.712 50 30 IJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)o1 ZINC000252592771 569192794 /nfs/dbraw/zinc/19/27/94/569192794.db2.gz BGZRRJQGKUCEPS-UHFFFAOYSA-N 0 0 437.503 4.989 50 30 IJEARN Cn1c2ccc(/C=C3\SC(=Nc4ccccc4)N(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000252601008 569193745 /nfs/dbraw/zinc/19/37/45/569193745.db2.gz DWWDWRVOZOZSOH-DMEHKQLVSA-N 0 0 440.528 4.686 50 30 IJEARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nc2ccc(N3CCOCC3)cc2)c1C ZINC000252617168 569197709 /nfs/dbraw/zinc/19/77/09/569197709.db2.gz KNNVKHHCIYNZHN-UHFFFAOYSA-N 0 0 434.496 4.598 50 30 IJEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2 ZINC000002230615 569210386 /nfs/dbraw/zinc/21/03/86/569210386.db2.gz MBGSVWZLCYMILA-UHFFFAOYSA-N 0 0 436.562 4.979 50 30 IJEARN COc1ccc(C(C)N=Nc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC ZINC000252677945 569210487 /nfs/dbraw/zinc/21/04/87/569210487.db2.gz BKLOXMXYQSZWIV-UHFFFAOYSA-N 0 0 428.470 4.580 50 30 IJEARN COC(=O)c1c(C)[nH]c(/C=N/c2ccc(/N=C/c3[nH]c(C)c(C(=O)OC)c3C)cc2)c1C ZINC000002250510 569213825 /nfs/dbraw/zinc/21/38/25/569213825.db2.gz OMKKVZLEEHOOIS-KOZSXFMUSA-N 0 0 434.496 4.651 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@@H](c1ccc2c(c1)OCCO2)CC(=O)O3 ZINC000253411755 569265859 /nfs/dbraw/zinc/26/58/59/569265859.db2.gz PBEIQOHEVDOHKC-WQFTWXBESA-N 0 0 426.424 4.515 50 30 biogenic IJEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547795 569271241 /nfs/dbraw/zinc/27/12/41/569271241.db2.gz NJZJMONEIQNPEM-QHCPKHFHSA-N 0 0 448.494 4.797 50 30 IJEARN O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1 ZINC000002350063 569282159 /nfs/dbraw/zinc/28/21/59/569282159.db2.gz MSDIIEGEZSQQRB-UHFFFAOYSA-N 0 0 448.818 4.756 50 30 IJEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2ccc(Br)cc2c1=O ZINC000002382171 569292695 /nfs/dbraw/zinc/29/26/95/569292695.db2.gz PGZNFSRIQUFCOP-UHFFFAOYSA-N 0 0 429.339 4.710 50 30 IJEARN CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3C#N)nc21 ZINC000009782780 569297981 /nfs/dbraw/zinc/29/79/81/569297981.db2.gz YATXLMDKCMBPEV-IBGZPJMESA-N 0 0 430.537 4.771 50 30 IJEARN COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC ZINC000011868061 569303083 /nfs/dbraw/zinc/30/30/83/569303083.db2.gz SAOPYPWRLFJESF-LFYBBSHMSA-N 0 0 448.471 4.836 50 30 biogenic IJEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](C)C2)c1 ZINC000002436005 569303792 /nfs/dbraw/zinc/30/37/92/569303792.db2.gz WVKFFLPDFJSDAW-HTAPYJJXSA-N 0 0 434.565 4.522 50 30 IJEARN C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)o1 ZINC000012987641 569305837 /nfs/dbraw/zinc/30/58/37/569305837.db2.gz KPCZILPUHDVXFM-NSHDSACASA-N 0 0 444.513 4.501 50 30 IJEARN CCc1c(NC(=O)c2nc(-c3ccccc3)oc2C)nnn1CCc1ccc(OC)cc1 ZINC000328589978 569316840 /nfs/dbraw/zinc/31/68/40/569316840.db2.gz QWVFKLMAZUGIPY-UHFFFAOYSA-N 0 0 431.496 4.692 50 30 IJEARN O=C(Cc1csc(NC(=O)c2ccco2)n1)N[C@H]1CCC[C@H]1Oc1cc(F)cc(F)c1 ZINC000328591730 569317040 /nfs/dbraw/zinc/31/70/40/569317040.db2.gz AQJWZKVOISOXJK-DLBZAZTESA-N 0 0 447.463 4.766 50 30 IJEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc21 ZINC000019820183 569330029 /nfs/dbraw/zinc/33/00/29/569330029.db2.gz ZEEZBSJVWSRFHP-UHFFFAOYSA-N 0 0 425.897 4.627 50 30 IJEARN COc1ccccc1-c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N ZINC000020057896 569332892 /nfs/dbraw/zinc/33/28/92/569332892.db2.gz YDUAOZHVMNZSKI-UHFFFAOYSA-N 0 0 434.908 4.711 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002629861 569412151 /nfs/dbraw/zinc/41/21/51/569412151.db2.gz KNNOMBRTEBTMRB-HOCLYGCPSA-N 0 0 443.594 4.691 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc(C)c(C)c2c1=O ZINC000002630004 569412171 /nfs/dbraw/zinc/41/21/71/569412171.db2.gz BGHMNGZDRVGDPP-UHFFFAOYSA-N 0 0 436.505 4.837 50 30 IJEARN CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1 ZINC000003356823 569447614 /nfs/dbraw/zinc/44/76/14/569447614.db2.gz DOGRNEBYAKEPCV-UHFFFAOYSA-N 0 0 444.512 4.849 50 30 IJEARN N#Cc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 ZINC000003356311 569447639 /nfs/dbraw/zinc/44/76/39/569447639.db2.gz RZQLNZCYFIKVNK-UHFFFAOYSA-N 0 0 426.428 4.679 50 30 IJEARN C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(CCC#N)c4ccc(F)cc4)c32)C1 ZINC000003430558 569450845 /nfs/dbraw/zinc/45/08/45/569450845.db2.gz JCAWDMSLNSXCDA-CQSZACIVSA-N 0 0 440.569 4.994 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1 ZINC000003465738 569452005 /nfs/dbraw/zinc/45/20/05/569452005.db2.gz IFSJLCWXQGUWGV-UHFFFAOYSA-N 0 0 431.546 4.657 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1 ZINC000217916743 569454948 /nfs/dbraw/zinc/45/49/48/569454948.db2.gz NQRYIOZJFVFIMT-CVHFWEDTSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN CSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000031773606 569457295 /nfs/dbraw/zinc/45/72/95/569457295.db2.gz ZWOBYORVNONRSO-UHFFFAOYSA-N 0 0 438.940 4.968 50 30 IJEARN CSc1nc(NCCOC(=O)c2ccc(C)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000031773604 569457324 /nfs/dbraw/zinc/45/73/24/569457324.db2.gz PBEFMGAYDZYKPB-UHFFFAOYSA-N 0 0 438.940 4.968 50 30 IJEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066362 569458587 /nfs/dbraw/zinc/45/85/87/569458587.db2.gz MGDSGMHOJTXJSL-HSZRJFAPSA-N 0 0 441.568 4.659 50 30 IJEARN COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 ZINC000004118358 569459560 /nfs/dbraw/zinc/45/95/60/569459560.db2.gz OYMQCAYQHNLYEC-UKTHLTGXSA-N 0 0 433.416 4.727 50 30 IJEARN CN(C)c1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)c1 ZINC000066437608 569462133 /nfs/dbraw/zinc/46/21/33/569462133.db2.gz WDRHSEHUDFKZDO-UHFFFAOYSA-N 0 0 443.526 4.814 50 30 IJEARN Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3ccco3)C2)o1 ZINC000008708601 569470647 /nfs/dbraw/zinc/47/06/47/569470647.db2.gz OFZPFRZLLYGOJY-LJQANCHMSA-N 0 0 434.521 4.843 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1C1CCCCC1 ZINC000008748948 569473224 /nfs/dbraw/zinc/47/32/24/569473224.db2.gz IBSDFRJAVBFSFA-INIZCTEOSA-N 0 0 438.597 4.784 50 30 IJEARN CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(NC(=O)[C@@H]2COc3ccccc3O2)c1C ZINC000039929753 569481992 /nfs/dbraw/zinc/48/19/92/569481992.db2.gz KOZGDXQVTYGPLL-NRFANRHFSA-N 0 0 440.883 4.853 50 30 IJEARN C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 ZINC000008881455 569482901 /nfs/dbraw/zinc/48/29/01/569482901.db2.gz SLMKCUAFOMLOAY-CQSZACIVSA-N 0 0 429.505 4.967 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008894857 569483708 /nfs/dbraw/zinc/48/37/08/569483708.db2.gz MIAOXCWECSYADS-JOCHJYFZSA-N 0 0 430.460 4.639 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3C)ccc2C1=O ZINC000008917759 569486070 /nfs/dbraw/zinc/48/60/70/569486070.db2.gz MSJUVXQUAYCWCX-MSXFZWOLSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O)c1ccccc1 ZINC000008917694 569486114 /nfs/dbraw/zinc/48/61/14/569486114.db2.gz YFUMDNDXHJZYNE-LWUPDDLQSA-N 0 0 430.456 4.995 50 30 biogenic IJEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923598 569487099 /nfs/dbraw/zinc/48/70/99/569487099.db2.gz FVETYHHLGBKZLZ-UPWIVDSGSA-N 0 0 442.298 4.993 50 30 IJEARN COC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008973747 569492822 /nfs/dbraw/zinc/49/28/22/569492822.db2.gz QDOYJKIRMUTNQH-HPNDGRJYSA-N 0 0 443.532 4.933 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009019774 569496891 /nfs/dbraw/zinc/49/68/91/569496891.db2.gz DWIRDYQOZJDEMO-GMAHTHKFSA-N 0 0 449.547 4.750 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124467 569504331 /nfs/dbraw/zinc/50/43/31/569504331.db2.gz PXLJRIDIKFBGDY-VBKZILBWSA-N 0 0 432.501 4.558 50 30 IJEARN COc1cc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc(OC)c1OC ZINC000009158386 569508532 /nfs/dbraw/zinc/50/85/32/569508532.db2.gz PEEAVSJETFBCNY-JAIQZWGSSA-N 0 0 438.476 4.814 50 30 IJEARN Cc1cc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc32)c(C)n1-c1ccc(F)cc1 ZINC000009220691 569512584 /nfs/dbraw/zinc/51/25/84/569512584.db2.gz YJUYNAJRMUNKRO-UHFFFAOYSA-N 0 0 431.423 4.647 50 30 IJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009240121 569514608 /nfs/dbraw/zinc/51/46/08/569514608.db2.gz XMBSGBFEVDOTNX-OAQYLSRUSA-N 0 0 432.407 4.825 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009241488 569514674 /nfs/dbraw/zinc/51/46/74/569514674.db2.gz BZBCOWCEHZYVGM-JTHBVZDNSA-N 0 0 435.520 4.576 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009272434 569517922 /nfs/dbraw/zinc/51/79/22/569517922.db2.gz IZVBEKULCQVTLA-YVEFUNNKSA-N 0 0 438.332 4.812 50 30 IJEARN CCOc1cccc(/C=C2\S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c1O ZINC000009295905 569520409 /nfs/dbraw/zinc/52/04/09/569520409.db2.gz KWTSHTBNADJRML-DDRRTAJHSA-N 0 0 433.327 4.787 50 30 IJEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000009299668 569520532 /nfs/dbraw/zinc/52/05/32/569520532.db2.gz GEXKOSWMYQTGGF-YMVPSHTBSA-N 0 0 429.545 4.890 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cc2ccccc2o1 ZINC000009303042 569520940 /nfs/dbraw/zinc/52/09/40/569520940.db2.gz NKNZYBONMYJDEU-UHFFFAOYSA-N 0 0 435.505 4.870 50 30 IJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccc(F)cc2)cs1 ZINC000009317625 569522389 /nfs/dbraw/zinc/52/23/89/569522389.db2.gz JLIKVNXXMDNVTR-UHFFFAOYSA-N 0 0 427.526 4.997 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000009359398 569525676 /nfs/dbraw/zinc/52/56/76/569525676.db2.gz UCHNAABKYBOVBS-BEFAXECRSA-N 0 0 432.303 4.751 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000009370868 569526914 /nfs/dbraw/zinc/52/69/14/569526914.db2.gz JXLLXHZXSQGUMM-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009374909 569527233 /nfs/dbraw/zinc/52/72/33/569527233.db2.gz PZAUADAGQRXCDP-OSPHWJPCSA-N 0 0 449.547 4.748 50 30 biogenic IJEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000009410056 569531294 /nfs/dbraw/zinc/53/12/94/569531294.db2.gz FYVABQKHWRRKTR-UHFFFAOYSA-N 0 0 433.320 4.544 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccco4)c3C)C1=O)cn2C ZINC000009420927 569532694 /nfs/dbraw/zinc/53/26/94/569532694.db2.gz XYHYAWQAEOHJMG-SSDVNMTOSA-N 0 0 429.428 4.924 50 30 IJEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000009427414 569533388 /nfs/dbraw/zinc/53/33/88/569533388.db2.gz OBMUGOJDEREXAV-FOIQADDNSA-N 0 0 440.956 4.558 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009428656 569533576 /nfs/dbraw/zinc/53/35/76/569533576.db2.gz JKJANMHHXGXWSK-IBGZPJMESA-N 0 0 438.823 4.620 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)c1 ZINC000009461780 569537138 /nfs/dbraw/zinc/53/71/38/569537138.db2.gz ODYFPLWTGGXOIO-FQEVSTJZSA-N 0 0 446.484 4.989 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000009463165 569537443 /nfs/dbraw/zinc/53/74/43/569537443.db2.gz YNMQZOZBILCNFP-CJAUYULYSA-N 0 0 439.511 4.831 50 30 IJEARN CCn1c2ccccc2nc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000009464752 569537816 /nfs/dbraw/zinc/53/78/16/569537816.db2.gz BQRGLPFLSANUFN-UHFFFAOYSA-N 0 0 433.537 4.718 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C)cc1 ZINC000009478446 569539380 /nfs/dbraw/zinc/53/93/80/569539380.db2.gz GQUOWGWWRKFZHK-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c1OC ZINC000009530632 569545034 /nfs/dbraw/zinc/54/50/34/569545034.db2.gz NHQPWTGVZKVFSU-IVZQSRNASA-N 0 0 432.476 4.664 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1OC ZINC000009549238 569546628 /nfs/dbraw/zinc/54/66/28/569546628.db2.gz IXWYVSBJZNPYGT-IRXDYDNUSA-N 0 0 434.565 4.598 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1cccc(Cl)c1 ZINC000009549315 569546629 /nfs/dbraw/zinc/54/66/29/569546629.db2.gz KBEKQTYFOFZNEC-UHFFFAOYSA-N 0 0 446.890 4.675 50 30 IJEARN Cc1cc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n2c3ccccc3nc2c1C#N ZINC000009631497 569553742 /nfs/dbraw/zinc/55/37/42/569553742.db2.gz DAYOGVINZYLBTG-UHFFFAOYSA-N 0 0 431.908 4.923 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000009678979 569559676 /nfs/dbraw/zinc/55/96/76/569559676.db2.gz OVSAHXHJZHKWBY-WJDWOHSUSA-N 0 0 430.869 4.792 50 30 IJEARN Cc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 ZINC000009727908 569564067 /nfs/dbraw/zinc/56/40/67/569564067.db2.gz OVENGZLPFPZSQP-CQSZACIVSA-N 0 0 437.594 4.897 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731756 569564694 /nfs/dbraw/zinc/56/46/94/569564694.db2.gz ZBNDZQUSCHQWHQ-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731762 569564704 /nfs/dbraw/zinc/56/47/04/569564704.db2.gz REOHMQQTFGFOES-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN Cc1cc(C)cc(NC(=O)c2ccc3c(c2)nc(SCC#N)n(-c2ccccc2)c3=O)c1 ZINC000009775336 569566928 /nfs/dbraw/zinc/56/69/28/569566928.db2.gz AHUGTZJPWPGHRB-UHFFFAOYSA-N 0 0 440.528 4.871 50 30 IJEARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 ZINC000009892607 569573036 /nfs/dbraw/zinc/57/30/36/569573036.db2.gz AVGIRNATYURMHJ-MTJSOVHGSA-N 0 0 443.484 4.802 50 30 IJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1 ZINC000010188894 569578930 /nfs/dbraw/zinc/57/89/30/569578930.db2.gz WGRJUPKGUOYOIW-UHFFFAOYSA-N 0 0 429.461 4.536 50 30 IJEARN N#Cc1ccccc1COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c43)C2=O)cc1 ZINC000013131346 132345683 /nfs/dbraw/zinc/34/56/83/132345683.db2.gz FXUVWJFZOVRPCL-UHFFFAOYSA-N 0 0 432.435 4.869 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)cc3F)c2C)C1=O ZINC000013942374 518264516 /nfs/dbraw/zinc/26/45/16/518264516.db2.gz DHKHOURAYVPYLK-MFOYZWKCSA-N 0 0 433.302 4.665 50 30 IJEARN C=C(C)CSc1nnc(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)s1 ZINC000012738814 518627145 /nfs/dbraw/zinc/62/71/45/518627145.db2.gz BONLPTJZEASRLK-UHFFFAOYSA-N 0 0 443.641 4.738 50 30 IJEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC ZINC000059409814 518665637 /nfs/dbraw/zinc/66/56/37/518665637.db2.gz DCXYEWBJSCNEGI-TXNKRVBXSA-N 0 0 445.600 4.815 50 30 biogenic IJEARN CC(C)(C)N(CC(=O)Nc1ccc(F)cc1)CC(=O)c1cn(CCC#N)c2ccccc12 ZINC000084169958 518700536 /nfs/dbraw/zinc/70/05/36/518700536.db2.gz UFKKCKHRRLJDJN-UHFFFAOYSA-N 0 0 434.515 4.616 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C ZINC000004212861 518765070 /nfs/dbraw/zinc/76/50/70/518765070.db2.gz XWJWVSCQWTVCBQ-UHFFFAOYSA-N 0 0 434.565 4.544 50 30 IJEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000009128970 518799258 /nfs/dbraw/zinc/79/92/58/518799258.db2.gz KJBDRNQTSVEVJH-UHFFFAOYSA-N 0 0 438.336 4.729 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000000996864 518842666 /nfs/dbraw/zinc/84/26/66/518842666.db2.gz WYXYTOKLEOVIAK-IPQBESIJSA-N 0 0 443.956 4.803 50 30 IJEARN C=CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C ZINC000012760457 518897387 /nfs/dbraw/zinc/89/73/87/518897387.db2.gz IGSSHXDCCOVKKT-UHFFFAOYSA-N 0 0 433.624 4.627 50 30 IJEARN C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1cc(C)on1 ZINC000044085781 519148067 /nfs/dbraw/zinc/14/80/67/519148067.db2.gz BTKDOUJLSHIBBL-UHFFFAOYSA-N 0 0 433.331 4.526 50 30 IJEARN C=CCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 ZINC000027020356 519150484 /nfs/dbraw/zinc/15/04/84/519150484.db2.gz UCTBPDUEMUJRDN-VHXPQNKSSA-N 0 0 439.606 4.810 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(C)cc1 ZINC000012321585 519167547 /nfs/dbraw/zinc/16/75/47/519167547.db2.gz SZZZWVIMULPGJY-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(F)cc1 ZINC000013687223 519167681 /nfs/dbraw/zinc/16/76/81/519167681.db2.gz RKSGHQHWRMZWLE-UHFFFAOYSA-N 0 0 426.513 4.824 50 30 IJEARN C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302797 519183058 /nfs/dbraw/zinc/18/30/58/519183058.db2.gz WZLBVOAKJIFWAO-INIZCTEOSA-N 0 0 443.598 4.544 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000012617175 519216237 /nfs/dbraw/zinc/21/62/37/519216237.db2.gz USZFREHFBIBEEA-OAHLLOKOSA-N 0 0 439.606 4.808 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1OC ZINC000009205032 519217381 /nfs/dbraw/zinc/21/73/81/519217381.db2.gz MSTUIUGJJVFSCY-UHFFFAOYSA-N 0 0 432.908 4.663 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 ZINC000009303793 519256252 /nfs/dbraw/zinc/25/62/52/519256252.db2.gz BYJCJJDLDGGEDR-CYBMUJFWSA-N 0 0 442.928 4.633 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O ZINC000008719651 519256606 /nfs/dbraw/zinc/25/66/06/519256606.db2.gz ODBQNIDPXOIPPW-CQSZACIVSA-N 0 0 441.940 4.558 50 30 IJEARN CC(C)Cn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccc(Cl)cc2c1=O ZINC000009091528 519488878 /nfs/dbraw/zinc/48/88/78/519488878.db2.gz BICLRNPRBHRCAS-OAHLLOKOSA-N 0 0 447.004 4.529 50 30 IJEARN CC(=O)N[C@@H]1C(=O)N2c3ccccc3SC2=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000013126384 519688521 /nfs/dbraw/zinc/68/85/21/519688521.db2.gz XWUUMCVGQNXEJZ-GMAHTHKFSA-N 0 0 440.524 4.522 50 30 IJEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)cc1 ZINC000035481078 519709542 /nfs/dbraw/zinc/70/95/42/519709542.db2.gz ZCNFBGWQGGQEPX-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1 ZINC000012197154 519778232 /nfs/dbraw/zinc/77/82/32/519778232.db2.gz FEGNNONSLMMUCG-HPMPDSITSA-N 0 0 436.364 4.945 50 30 IJEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 ZINC000008398574 520023653 /nfs/dbraw/zinc/02/36/53/520023653.db2.gz XAQDNLCMSRRLLR-UHFFFAOYSA-N 0 0 428.602 4.704 50 30 IJEARN CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1 ZINC000072399458 520048948 /nfs/dbraw/zinc/04/89/48/520048948.db2.gz GNDIBYIKXCMJGO-UHFFFAOYSA-N 0 0 433.589 4.523 50 30 in-vitro IJEARN CC/C(C)=N/Nc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 ZINC000035126567 520181908 /nfs/dbraw/zinc/18/19/08/520181908.db2.gz HQIGLKJMUPEHJQ-ZMOGYAJESA-N 0 0 426.542 4.505 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258084 520533848 /nfs/dbraw/zinc/53/38/48/520533848.db2.gz NRRKLXUTAHJAJD-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC#N)c(Cl)c2)C1=O ZINC000009296203 520539005 /nfs/dbraw/zinc/53/90/05/520539005.db2.gz MVCBPNDEONKGIB-AQTBWJFISA-N 0 0 440.908 4.786 50 30 IJEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 ZINC000012421041 520786905 /nfs/dbraw/zinc/78/69/05/520786905.db2.gz SDUAKSVEXHBZHU-UHFFFAOYSA-N 0 0 444.944 4.509 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)NC(=Nc2nc3ccccc3o2)N1 ZINC000009089968 520810293 /nfs/dbraw/zinc/81/02/93/520810293.db2.gz COPQUVLXZINPAP-HXUWFJFHSA-N 0 0 429.505 4.724 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020562207 520816433 /nfs/dbraw/zinc/81/64/33/520816433.db2.gz IGTNRHRFMKVKST-CJAUYULYSA-N 0 0 434.536 4.659 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000001011527 521464244 /nfs/dbraw/zinc/46/42/44/521464244.db2.gz JUSSMLVVQFHWKU-QIEPSYMVSA-N 0 0 440.521 4.504 50 30 IJEARN CCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466972 521698469 /nfs/dbraw/zinc/69/84/69/521698469.db2.gz CZWNWRCSTATLPF-VLYZUMCXSA-N 0 0 437.521 4.620 50 30 IJEARN COc1cc(/C=C2/CC/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000034869324 521947981 /nfs/dbraw/zinc/94/79/81/521947981.db2.gz JKCXONUCRFROOH-XFQWXJFMSA-N 0 0 440.492 4.568 50 30 IJEARN COCc1cc(C)nc(N=NCc2cn(Cc3ccccc3C#N)c3ccccc23)c1C#N ZINC000015018868 522920172 /nfs/dbraw/zinc/92/01/72/522920172.db2.gz LTPLBAJGBRJQSW-NUJZUDFISA-N 0 0 434.503 4.729 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000035276821 523283042 /nfs/dbraw/zinc/28/30/42/523283042.db2.gz KLNWMPRKDUHUND-QFIPXVFZSA-N 0 0 437.536 4.608 50 30 IJEARN CC[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035909087 523419694 /nfs/dbraw/zinc/41/96/94/523419694.db2.gz ZPMASOXEZCIUED-HSZRJFAPSA-N 0 0 443.478 4.649 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000009861069 523562821 /nfs/dbraw/zinc/56/28/21/523562821.db2.gz ULGZMSGWNAUEJQ-HSZRJFAPSA-N 0 0 431.463 4.655 50 30 IJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000051366885 523607308 /nfs/dbraw/zinc/60/73/08/523607308.db2.gz KNFQPRXODUIEKE-AUHZZTRPSA-N 0 0 434.334 4.832 50 30 IJEARN CCc1c(C)sc2nc(S[C@H](C#N)Cc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 ZINC000012898182 523721236 /nfs/dbraw/zinc/72/12/36/523721236.db2.gz HUGQWLDFCCLTSS-MSOLQXFVSA-N 0 0 439.606 4.735 50 30 IJEARN COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000035369285 523827467 /nfs/dbraw/zinc/82/74/67/523827467.db2.gz ZAPGXAOOUHCFON-CBZDIVBHSA-N 0 0 434.495 4.746 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000021355816 523904406 /nfs/dbraw/zinc/90/44/06/523904406.db2.gz CWKSAIUWYNPLCA-DEOSSOPVSA-N 0 0 449.551 4.668 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000006407953 523969900 /nfs/dbraw/zinc/96/99/00/523969900.db2.gz FWVIINUWSYXLNM-IVZQSRNASA-N 0 0 443.590 4.669 50 30 IJEARN CCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1 ZINC000032984470 524071461 /nfs/dbraw/zinc/07/14/61/524071461.db2.gz OFRMFBROYLNOJV-UHFFFAOYSA-N 0 0 449.528 4.916 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1OC ZINC000009530635 524135784 /nfs/dbraw/zinc/13/57/84/524135784.db2.gz NHQPWTGVZKVFSU-OYHNWAKOSA-N 0 0 432.476 4.664 50 30 IJEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020650324 524231136 /nfs/dbraw/zinc/23/11/36/524231136.db2.gz CQEZUTLYWOFDHN-FGJCKKKHSA-N 0 0 441.911 4.760 50 30 IJEARN COc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC(F)F ZINC000022766210 524707523 /nfs/dbraw/zinc/70/75/23/524707523.db2.gz FADFRJSBHQMHMD-GFCCVEGCSA-N 0 0 435.496 4.938 50 30 IJEARN Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2nnc(C3CCCCC3)s2)CC1 ZINC000020395583 524734558 /nfs/dbraw/zinc/73/45/58/524734558.db2.gz MDYFUHWBTBKXBQ-UHFFFAOYSA-N 0 0 434.009 4.958 50 30 IJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000064775587 524804488 /nfs/dbraw/zinc/80/44/88/524804488.db2.gz RCDYROJMSUBJLO-DEOSSOPVSA-N 0 0 442.519 4.783 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019630155 524889229 /nfs/dbraw/zinc/88/92/29/524889229.db2.gz JEKDYNAQTMBWOO-XMMPIXPASA-N 0 0 439.552 4.938 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000013569556 525049040 /nfs/dbraw/zinc/04/90/40/525049040.db2.gz WBCOZMPAIVRROY-QFIPXVFZSA-N 0 0 432.476 4.862 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000104141613 525214741 /nfs/dbraw/zinc/21/47/41/525214741.db2.gz BXAIPTZQVSXACH-HOGKFDNTSA-N 0 0 433.891 4.971 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000028052432 525235453 /nfs/dbraw/zinc/23/54/53/525235453.db2.gz JEBWQEVGETWZFD-BXKMTCNYSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(O)c2)cc1 ZINC000021660460 525235593 /nfs/dbraw/zinc/23/55/93/525235593.db2.gz MFZFMBLQFXJHDU-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c(OC)c1OC ZINC000012349582 525281371 /nfs/dbraw/zinc/28/13/71/525281371.db2.gz WLFDLQSEKDBNFQ-OAQYLSRUSA-N 0 0 437.492 4.642 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000013656277 525438547 /nfs/dbraw/zinc/43/85/47/525438547.db2.gz IGXGGVSTWPGTID-AOMKIAJQSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000021356327 525561105 /nfs/dbraw/zinc/56/11/05/525561105.db2.gz VARLLHRRKSTZBN-XMMPIXPASA-N 0 0 434.517 4.957 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccc(F)cc2)cc1 ZINC000032828879 525628554 /nfs/dbraw/zinc/62/85/54/525628554.db2.gz FNGFYVSRKMGXPN-QFIPXVFZSA-N 0 0 446.507 4.728 50 30 IJEARN Cc1ccc([C@@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013572080 525868150 /nfs/dbraw/zinc/86/81/50/525868150.db2.gz JPMUHLSNDKRUAR-FQEVSTJZSA-N 0 0 437.503 4.662 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102667183 525980414 /nfs/dbraw/zinc/98/04/14/525980414.db2.gz QYGZBAFKMPSCNQ-WZLGSTDNSA-N 0 0 443.499 4.576 50 30 IJEARN COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 ZINC000021722665 526175190 /nfs/dbraw/zinc/17/51/90/526175190.db2.gz ZCBYTTSHPSOCRK-AREMUKBSSA-N 0 0 443.503 4.907 50 30 IJEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCc1cc(-c2cccs2)on1 ZINC000024002175 526546083 /nfs/dbraw/zinc/54/60/83/526546083.db2.gz YDEJTDRSQVCNCN-UHFFFAOYSA-N 0 0 433.518 4.797 50 30 IJEARN O=C1CCCC2=C1[C@@H](c1ccco1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2 ZINC000021356314 526967848 /nfs/dbraw/zinc/96/78/48/526967848.db2.gz QVAJRSGFFPBBCM-HSZRJFAPSA-N 0 0 438.480 4.788 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000009347823 526969634 /nfs/dbraw/zinc/96/96/34/526969634.db2.gz ZSNKCMHFBHMHLQ-FQEVSTJZSA-N 0 0 433.493 4.501 50 30 IJEARN O=C1C[C@@H](SC(=NCc2ccccc2)Nc2ccc(F)cc2)C(=O)N1c1ccccc1 ZINC000085901873 527021190 /nfs/dbraw/zinc/02/11/90/527021190.db2.gz OGLUSQYPMODTGC-OAQYLSRUSA-N 0 0 433.508 4.668 50 30 IJEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)N1CCOCC1 ZINC000000705326 527059427 /nfs/dbraw/zinc/05/94/27/527059427.db2.gz DEFPEUOTNNCCHS-WSDLNYQXSA-N 0 0 431.970 4.651 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccc(Br)cc1)CN(Cc1ccncc1)CO3 ZINC000009422703 527124025 /nfs/dbraw/zinc/12/40/25/527124025.db2.gz GMXZMDFHTLLJAF-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN NC1=C(Sc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)C(=O)c2ccccc2C1=O ZINC000013365475 527135806 /nfs/dbraw/zinc/13/58/06/527135806.db2.gz WYIQEDSWTCUJDE-UHFFFAOYSA-N 0 0 433.464 4.811 50 30 IJEARN O=C1c2ccccc2[C@@H](/C=N/OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1 ZINC000012959935 527136652 /nfs/dbraw/zinc/13/66/52/527136652.db2.gz BREAALPYTZIVBL-SIQOIFSASA-N 0 0 436.870 4.948 50 30 IJEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@H](c2ccccc2)N1CCc1ccc(Cl)cc1 ZINC000015912702 527138363 /nfs/dbraw/zinc/13/83/63/527138363.db2.gz YVMGOXZHCYUYMJ-QFIPXVFZSA-N 0 0 428.923 4.712 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 ZINC000001501948 527139184 /nfs/dbraw/zinc/13/91/84/527139184.db2.gz MHLQEKUNWVJTTL-YCIYHOANSA-N 0 0 448.305 4.743 50 30 IJEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(O)cc1 ZINC000064874136 527181382 /nfs/dbraw/zinc/18/13/82/527181382.db2.gz GVAPGXYDMJSVHW-NRFANRHFSA-N 0 0 434.883 4.516 50 30 IJEARN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccc(I)cc3)o2)cc1 ZINC000008452129 527341387 /nfs/dbraw/zinc/34/13/87/527341387.db2.gz NSDANIBEERVGGF-YBFXNURJSA-N 0 0 433.205 4.905 50 30 IJEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1 ZINC000012465433 527355683 /nfs/dbraw/zinc/35/56/83/527355683.db2.gz HRXJZSXOXAXJRF-GXHLCREISA-N 0 0 428.688 4.984 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)cc1)Nc1ccc(C(C)C)cc1 ZINC000032973619 527623043 /nfs/dbraw/zinc/62/30/43/527623043.db2.gz OMFLXOILODYAPE-UHFFFAOYSA-N 0 0 431.584 4.909 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccc(C(C)C)cc1 ZINC000032973616 527623136 /nfs/dbraw/zinc/62/31/36/527623136.db2.gz SNSODBXKBXJSAJ-UHFFFAOYSA-N 0 0 435.547 4.740 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000000651767 555523199 /nfs/dbraw/zinc/52/31/99/555523199.db2.gz RKSCFHHPXCLTBH-HOYKHHGWSA-N 0 0 435.495 4.759 50 30 IJEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000702481 555543349 /nfs/dbraw/zinc/54/33/49/555543349.db2.gz BKMZIHRJPRNVII-AWEZNQCLSA-N 0 0 436.364 4.999 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC ZINC000000707603 555545307 /nfs/dbraw/zinc/54/53/07/555545307.db2.gz PAGRLAYEIJBNRK-CMJOXMDJSA-N 0 0 437.923 4.883 50 30 IJEARN CSc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000707954 555545774 /nfs/dbraw/zinc/54/57/74/555545774.db2.gz QCWNEXDDHRHROP-JTSKRJEESA-N 0 0 441.593 4.735 50 30 biogenic IJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(O)cc1)c1ccccc1 ZINC000000846441 555569654 /nfs/dbraw/zinc/56/96/54/555569654.db2.gz NMECKSIBTJNFFA-HXUWFJFHSA-N 0 0 428.469 4.785 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)C ZINC000001074370 555623193 /nfs/dbraw/zinc/62/31/93/555623193.db2.gz JEUDWMTYUHADPQ-XMMPIXPASA-N 0 0 439.552 4.936 50 30 IJEARN N#CC(C(=O)CCC(=O)[C@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000001613796 555706116 /nfs/dbraw/zinc/70/61/16/555706116.db2.gz VGMMDEDWZHXPPI-KBPBESRZSA-N 0 0 430.514 4.739 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002055275 555730365 /nfs/dbraw/zinc/73/03/65/555730365.db2.gz NXTOWGKAEVAEDV-QHCPKHFHSA-N 0 0 427.541 4.795 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002063662 555732727 /nfs/dbraw/zinc/73/27/27/555732727.db2.gz ZMIMUKAJVURVFX-QFIPXVFZSA-N 0 0 427.541 4.651 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002063663 555732796 /nfs/dbraw/zinc/73/27/96/555732796.db2.gz ZMIMUKAJVURVFX-JOCHJYFZSA-N 0 0 427.541 4.651 50 30 IJEARN COc1ccc(N2N=C(C(C)=O)S[C@]23SC(C(C)=O)=C(C)N3c2ccccc2)cc1 ZINC000002203926 555757503 /nfs/dbraw/zinc/75/75/03/555757503.db2.gz SKGODQIFRRESDE-QFIPXVFZSA-N 0 0 439.562 4.836 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002776311 555818109 /nfs/dbraw/zinc/81/81/09/555818109.db2.gz ZDJRHHNLDYNCDY-LJQANCHMSA-N 0 0 432.904 4.805 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 ZINC000002868680 555848729 /nfs/dbraw/zinc/84/87/29/555848729.db2.gz XSJRVMAOYJIPBB-MZNJEOGPSA-N 0 0 436.577 4.739 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013343 555880299 /nfs/dbraw/zinc/88/02/99/555880299.db2.gz KOOQLOCLRSQUQM-QHCPKHFHSA-N 0 0 446.503 4.942 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000003094377 555885842 /nfs/dbraw/zinc/88/58/42/555885842.db2.gz VRKFRUSQSOXMQU-QHCPKHFHSA-N 0 0 439.552 4.949 50 30 IJEARN N#CCCN(C[C@H]1CCCO1)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003126551 555889672 /nfs/dbraw/zinc/88/96/72/555889672.db2.gz IOYMNCOARVSXDS-CQSZACIVSA-N 0 0 425.398 4.816 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000003616526 555941124 /nfs/dbraw/zinc/94/11/24/555941124.db2.gz KUIWOBNIBDXGPN-WAIKUNEKSA-N 0 0 441.549 4.591 50 30 IJEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000004168443 555972215 /nfs/dbraw/zinc/97/22/15/555972215.db2.gz UPINDSMBISZAES-XMMPIXPASA-N 0 0 446.547 4.952 50 30 IJEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000005220473 556037818 /nfs/dbraw/zinc/03/78/18/556037818.db2.gz ALBUOWBNLQNWCP-XMMPIXPASA-N 0 0 447.531 4.945 50 30 biogenic IJEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006196435 556080345 /nfs/dbraw/zinc/08/03/45/556080345.db2.gz OFFPDCGJKUQLPN-XMMPIXPASA-N 0 0 432.520 4.701 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(C(C)C)cc2)C1=O ZINC000006227912 556081255 /nfs/dbraw/zinc/08/12/55/556081255.db2.gz KADZSSNGPVPJGN-ZHZULCJRSA-N 0 0 435.545 4.980 50 30 IJEARN O=C(Nc1ccc(Br)cc1Br)C(F)(F)C(F)(F)C(F)(F)F ZINC000002734119 556135416 /nfs/dbraw/zinc/13/54/16/556135416.db2.gz RIXYNXOUDRTGQI-UHFFFAOYSA-N 0 0 446.942 4.983 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000002806884 556146373 /nfs/dbraw/zinc/14/63/73/556146373.db2.gz DYPRSOJQROVDMO-AWEZNQCLSA-N 0 0 440.834 4.716 50 30 IJEARN CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c(OCC)c1 ZINC000008400430 556165932 /nfs/dbraw/zinc/16/59/32/556165932.db2.gz QSSALCBNGKPIME-YACCPEJUSA-N 0 0 426.538 4.734 50 30 IJEARN CCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008424641 556167973 /nfs/dbraw/zinc/16/79/73/556167973.db2.gz OYFAZHAGBVYIGK-UHFFFAOYSA-N 0 0 434.993 4.730 50 30 IJEARN Clc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Cl ZINC000008427465 556169752 /nfs/dbraw/zinc/16/97/52/556169752.db2.gz PRXIHXXVABLXJW-OEAKJJBVSA-N 0 0 434.375 4.605 50 30 IJEARN Cc1ccc2occ([C@@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008439418 556175806 /nfs/dbraw/zinc/17/58/06/556175806.db2.gz WLQKXNWRJSCCFV-JOCHJYFZSA-N 0 0 435.520 4.657 50 30 IJEARN Cc1cccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCC(C)CC3)n2)c1C ZINC000008809766 556216740 /nfs/dbraw/zinc/21/67/40/556216740.db2.gz ZBVUHYALPUNDRJ-MFKUBSTISA-N 0 0 431.544 4.620 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008859838 556228141 /nfs/dbraw/zinc/22/81/41/556228141.db2.gz XTSCXIOJEFAGTN-QHCPKHFHSA-N 0 0 446.478 4.788 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008905520 556231543 /nfs/dbraw/zinc/23/15/43/556231543.db2.gz JOVFEWLMPRKTDS-HSZRJFAPSA-N 0 0 428.488 4.649 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009008795 556240184 /nfs/dbraw/zinc/24/01/84/556240184.db2.gz NGDSQMQFVJFQCD-QHCPKHFHSA-N 0 0 428.488 4.567 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009068270 556244927 /nfs/dbraw/zinc/24/49/27/556244927.db2.gz XEXJZZVQSWDXFC-XMMPIXPASA-N 0 0 442.515 4.740 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009108823 556247070 /nfs/dbraw/zinc/24/70/70/556247070.db2.gz XRDUDPPGTNZBNM-NRFANRHFSA-N 0 0 432.407 4.512 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009186477 556250562 /nfs/dbraw/zinc/25/05/62/556250562.db2.gz MSVPYESUPQLJIJ-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009272269 556271486 /nfs/dbraw/zinc/27/14/86/556271486.db2.gz AXAINISOMABGSF-QFIPXVFZSA-N 0 0 447.922 4.580 50 30 IJEARN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1O ZINC000009323665 556281319 /nfs/dbraw/zinc/28/13/19/556281319.db2.gz PCMRPQRHMMCBRL-ODCIPOBUSA-N 0 0 448.195 4.926 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000009350423 556284386 /nfs/dbraw/zinc/28/43/86/556284386.db2.gz RWQNBHZVJBCANE-OAQYLSRUSA-N 0 0 434.517 4.709 50 30 IJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009437254 556292151 /nfs/dbraw/zinc/29/21/51/556292151.db2.gz BLLNIVYFJCCSLL-OAQYLSRUSA-N 0 0 436.895 4.778 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccncc1 ZINC000009781047 556308908 /nfs/dbraw/zinc/30/89/08/556308908.db2.gz RYBNXJIXLMVAKE-IBGZPJMESA-N 0 0 444.560 4.658 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000013882322 556326573 /nfs/dbraw/zinc/32/65/73/556326573.db2.gz QAHHOYDDXXGFCG-VWLOTQADSA-N 0 0 447.531 4.724 50 30 IJEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(OC)cc1 ZINC000010343853 556333400 /nfs/dbraw/zinc/33/34/00/556333400.db2.gz RNMHSWQQEPFNID-QFIPXVFZSA-N 0 0 447.579 4.665 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000013940734 556338276 /nfs/dbraw/zinc/33/82/76/556338276.db2.gz BWIFTZZNFKCPRX-BOPFTXTBSA-N 0 0 431.897 4.598 50 30 IJEARN COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COCC(F)(F)C(F)F ZINC000013960060 556347058 /nfs/dbraw/zinc/34/70/58/556347058.db2.gz ORYCRGSXTRJCRU-GORDUTHDSA-N 0 0 440.389 4.780 50 30 IJEARN C=CCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(C)cc1 ZINC000032624432 556411458 /nfs/dbraw/zinc/41/14/58/556411458.db2.gz NWYNFLJKCMFNSA-VHXPQNKSSA-N 0 0 441.622 4.974 50 30 IJEARN C=CCc1ccccc1OC[C@@H](O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O ZINC000032854252 556432381 /nfs/dbraw/zinc/43/23/81/556432381.db2.gz JCPOTHNASLDBQN-FQEVSTJZSA-N 0 0 432.545 4.602 50 30 IJEARN CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000015723407 556545761 /nfs/dbraw/zinc/54/57/61/556545761.db2.gz QXADBFYEMZCEIT-RQZCQDPDSA-N 0 0 429.295 4.566 50 30 IJEARN CCn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 ZINC000032909691 556576818 /nfs/dbraw/zinc/57/68/18/556576818.db2.gz GKNFENLYOCWCMK-OAHLLOKOSA-N 0 0 435.534 4.650 50 30 IJEARN CN1CCN([C@@H]2/C(=N\C3CCCCC3)N(c3ccccc3Cl)C(=S)C2(C)C)CC1 ZINC000022938510 556581510 /nfs/dbraw/zinc/58/15/10/556581510.db2.gz PHFWHRMVACZCDR-YXQDFNCHSA-N 0 0 433.065 4.861 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973063 556592195 /nfs/dbraw/zinc/59/21/95/556592195.db2.gz CYXXSPAHPZDADZ-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2C)c1C ZINC000032973175 556593258 /nfs/dbraw/zinc/59/32/58/556593258.db2.gz FPDVDMVNBUXTTH-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984426 556603671 /nfs/dbraw/zinc/60/36/71/556603671.db2.gz AGGNRDNMFQXXEJ-UHFFFAOYSA-N 0 0 432.476 4.964 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000033730961 556628085 /nfs/dbraw/zinc/62/80/85/556628085.db2.gz IOJASGTWNFTCIB-LDADJPATSA-N 0 0 445.924 4.901 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1 ZINC000016731579 556631385 /nfs/dbraw/zinc/63/13/85/556631385.db2.gz WLTZBITVOGLAOT-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016732127 556631624 /nfs/dbraw/zinc/63/16/24/556631624.db2.gz PCBGMBJDEQESMG-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000016736529 556633622 /nfs/dbraw/zinc/63/36/22/556633622.db2.gz XDQJVLLVGGDCBV-QFIPXVFZSA-N 0 0 432.476 4.550 50 30 IJEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000016806168 556643965 /nfs/dbraw/zinc/64/39/65/556643965.db2.gz UAKSLLIIHITFAP-QFIPXVFZSA-N 0 0 428.419 4.745 50 30 IJEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1 ZINC000033011144 556659186 /nfs/dbraw/zinc/65/91/86/556659186.db2.gz XPKMYFMEKHOLNJ-UHFFFAOYSA-N 0 0 431.517 4.836 50 30 IJEARN O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097358 556661743 /nfs/dbraw/zinc/66/17/43/556661743.db2.gz HFPHKLUMSXQRCY-IAQYHMDHSA-N 0 0 431.275 4.906 50 30 IJEARN CCCC[C@H](CC)C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000018163397 556685599 /nfs/dbraw/zinc/68/55/99/556685599.db2.gz GQFDOEZDCBCAST-IBGZPJMESA-N 0 0 434.588 4.918 50 30 IJEARN CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N ZINC000252627392 556692535 /nfs/dbraw/zinc/69/25/35/556692535.db2.gz RTGLEGQWEWTROQ-XOLKAKTPSA-N 0 0 437.521 4.620 50 30 IJEARN CCOc1cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OC ZINC000252634802 556693187 /nfs/dbraw/zinc/69/31/87/556693187.db2.gz WQZHSECHRWWCDY-KWKLDLJFSA-N 0 0 440.521 4.504 50 30 IJEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 ZINC000013845026 556745274 /nfs/dbraw/zinc/74/52/74/556745274.db2.gz AEJYBPYAZFXPHS-UHFFFAOYSA-N 0 0 425.945 4.857 50 30 IJEARN C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccc(OC)cc1 ZINC000003177150 556790064 /nfs/dbraw/zinc/79/00/64/556790064.db2.gz ACOUXJAYJHQUTP-UHFFFAOYSA-N 0 0 444.354 4.692 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000019535743 556794146 /nfs/dbraw/zinc/79/41/46/556794146.db2.gz GPJHHQHGICKCPD-JOCHJYFZSA-N 0 0 439.552 4.794 50 30 IJEARN CCCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944171 556815178 /nfs/dbraw/zinc/81/51/78/556815178.db2.gz QDSADQCBQWVOTE-UHFFFAOYSA-N 0 0 442.629 4.899 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019630159 556832154 /nfs/dbraw/zinc/83/21/54/556832154.db2.gz JEKDYNAQTMBWOO-DEOSSOPVSA-N 0 0 439.552 4.938 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019772517 556913144 /nfs/dbraw/zinc/91/31/44/556913144.db2.gz KETZDJSADRQYOD-HXUWFJFHSA-N 0 0 430.342 4.903 50 30 IJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)/C=C\c2cccc3cccnc23)c1C#N ZINC000098003479 557012485 /nfs/dbraw/zinc/01/24/85/557012485.db2.gz YZZKJNIYHLVVRT-SEYXRHQNSA-N 0 0 442.519 4.835 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccn1 ZINC000046125245 557037899 /nfs/dbraw/zinc/03/78/99/557037899.db2.gz ORBDHPBZAHYMMS-UHFFFAOYSA-N 0 0 442.441 4.897 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046126220 557038202 /nfs/dbraw/zinc/03/82/02/557038202.db2.gz KWJYRGSZHNSTGD-UHFFFAOYSA-N 0 0 438.915 4.540 50 30 IJEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(F)(F)F)c2)c1 ZINC000046126886 557038465 /nfs/dbraw/zinc/03/84/65/557038465.db2.gz SQTVAEHWEPINAE-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCCCC2 ZINC000017307881 557053828 /nfs/dbraw/zinc/05/38/28/557053828.db2.gz SSOPCXGUZREPOT-MRXNPFEDSA-N 0 0 429.611 4.570 50 30 IJEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000033291713 557069789 /nfs/dbraw/zinc/06/97/89/557069789.db2.gz LRQZYGXEYOWZBR-LPYMAVHISA-N 0 0 437.565 4.812 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1 ZINC000049371905 557094649 /nfs/dbraw/zinc/09/46/49/557094649.db2.gz AIYQCQXEWDMHOG-KRWDZBQOSA-N 0 0 435.890 4.663 50 30 IJEARN O=C(Nc1ccc(Br)cc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000098050490 557097945 /nfs/dbraw/zinc/09/79/45/557097945.db2.gz NRSICFUIAATBRT-LLVKDONJSA-N 0 0 446.063 4.582 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)cc1 ZINC000033321106 557105697 /nfs/dbraw/zinc/10/56/97/557105697.db2.gz UGXMQJVKAXFANB-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c(OC)c1 ZINC000033321206 557106017 /nfs/dbraw/zinc/10/60/17/557106017.db2.gz GWHHDIOBXROPDD-PSLXWICFSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2sc3c(c2c1=O)CCC3 ZINC000000637363 557123540 /nfs/dbraw/zinc/12/35/40/557123540.db2.gz PNXKWCZIOQYVQB-UHFFFAOYSA-N 0 0 439.606 4.666 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000017837520 557125309 /nfs/dbraw/zinc/12/53/09/557125309.db2.gz ULAONIAVXRTBIJ-FQEVSTJZSA-N 0 0 449.304 4.623 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008904438 557126499 /nfs/dbraw/zinc/12/64/99/557126499.db2.gz UIKLPXHGXXUKJD-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN C[C@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000023967841 557128263 /nfs/dbraw/zinc/12/82/63/557128263.db2.gz KMWASPVKHUHKDX-HNNXBMFYSA-N 0 0 432.574 4.829 50 30 IJEARN CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000000663404 557131529 /nfs/dbraw/zinc/13/15/29/557131529.db2.gz ISJQCYSRLXQRPS-LLVKDONJSA-N 0 0 440.443 4.700 50 30 IJEARN C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1ccc(Cl)cc1 ZINC000002860493 557133483 /nfs/dbraw/zinc/13/34/83/557133483.db2.gz WLSKNZGAXPFNBB-UHFFFAOYSA-N 0 0 428.945 4.600 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2ccc(O)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000717783 557148451 /nfs/dbraw/zinc/14/84/51/557148451.db2.gz IBRYPFLLEDXPQL-QFIPXVFZSA-N 0 0 433.891 4.867 50 30 IJEARN COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1 ZINC000000720472 557152765 /nfs/dbraw/zinc/15/27/65/557152765.db2.gz WCWADGJNDWNZGX-UHFFFAOYSA-N 0 0 432.501 4.609 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)cc2)o1 ZINC000000796066 557204738 /nfs/dbraw/zinc/20/47/38/557204738.db2.gz OGACSBPYQLLQNH-FQEVSTJZSA-N 0 0 446.484 4.995 50 30 IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(Br)cc3)C12 ZINC000018197382 557248677 /nfs/dbraw/zinc/24/86/77/557248677.db2.gz NWQJJNNLGPNSBI-XIKOKIGWSA-N 0 0 427.327 4.518 50 30 IJEARN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 ZINC000023322334 557260101 /nfs/dbraw/zinc/26/01/01/557260101.db2.gz RBRIOSWVFLAIDJ-LJQANCHMSA-N 0 0 440.547 4.823 50 30 IJEARN COc1ccc([C@H]2c3c(=N)n(Cc4ccccc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101125118 557261145 /nfs/dbraw/zinc/26/11/45/557261145.db2.gz FAHOUHBDELQUTQ-JOCHJYFZSA-N 0 0 441.531 4.587 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl ZINC000101231655 557264086 /nfs/dbraw/zinc/26/40/86/557264086.db2.gz KYIHVQZQRJWKQA-HVESIFNPSA-N 0 0 432.701 4.710 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 ZINC000100822185 557277004 /nfs/dbraw/zinc/27/70/04/557277004.db2.gz DNKFNZHFMHJZBQ-VYIQYICTSA-N 0 0 446.528 4.628 50 30 IJEARN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000102789351 557308422 /nfs/dbraw/zinc/30/84/22/557308422.db2.gz VARMMZSQFVVUGX-JXDROGBKSA-N 0 0 431.517 4.860 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 ZINC000002874111 557318600 /nfs/dbraw/zinc/31/86/00/557318600.db2.gz VDIVWOJRGZTCSM-GOSISDBHSA-N 0 0 428.901 4.687 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102401946 557321117 /nfs/dbraw/zinc/32/11/17/557321117.db2.gz IVRSOXGCZOXFSY-JBCNATCCSA-N 0 0 435.549 4.580 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102496503 557336380 /nfs/dbraw/zinc/33/63/80/557336380.db2.gz GFGDSWNXNSYHBE-FYPOKDMHSA-N 0 0 439.511 4.674 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102535088 557344836 /nfs/dbraw/zinc/34/48/36/557344836.db2.gz JDFNJFNOLUPQBB-HOGKFDNTSA-N 0 0 432.451 4.636 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102536478 557345460 /nfs/dbraw/zinc/34/54/60/557345460.db2.gz BVHHMHSSOLMHJK-CRJQIMHWSA-N 0 0 439.511 4.940 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102512731 557350378 /nfs/dbraw/zinc/35/03/78/557350378.db2.gz WSOXTTRKSXBLPB-LFVOPCPISA-N 0 0 438.480 4.534 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102525159 557353097 /nfs/dbraw/zinc/35/30/97/557353097.db2.gz HJKONSBHYDJXIJ-WOOAAIBNSA-N 0 0 434.319 4.760 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102527183 557353670 /nfs/dbraw/zinc/35/36/70/557353670.db2.gz KRTZTSBBFUMAHJ-WOOAAIBNSA-N 0 0 434.319 4.760 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102584764 557355718 /nfs/dbraw/zinc/35/57/18/557355718.db2.gz OOUMLGFZGTUFDQ-AYWGPLOBSA-N 0 0 429.472 4.720 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102646072 557363925 /nfs/dbraw/zinc/36/39/25/557363925.db2.gz UBIABAWBMUVICY-IYGWJSLMSA-N 0 0 425.484 4.632 50 30 IJEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1C ZINC000102732365 557371757 /nfs/dbraw/zinc/37/17/57/557371757.db2.gz GPIRFCWEXVACIT-NHFXJNLRSA-N 0 0 438.867 4.580 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000102735411 557372820 /nfs/dbraw/zinc/37/28/20/557372820.db2.gz OHEPDELVJWIOSI-NYSCORLISA-N 0 0 431.513 4.693 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)[C@H]2CCCc3ccccc32)cc1OC ZINC000102817867 557393494 /nfs/dbraw/zinc/39/34/94/557393494.db2.gz YMGPKRMIZJGYCA-VWNXMTODSA-N 0 0 435.564 4.888 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000102858905 557399426 /nfs/dbraw/zinc/39/94/26/557399426.db2.gz ONROONPVUBWOCT-AYWGPLOBSA-N 0 0 429.472 4.639 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102866083 557404435 /nfs/dbraw/zinc/40/44/35/557404435.db2.gz GABOWALXTHBLET-AYWGPLOBSA-N 0 0 444.487 4.505 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000103098307 557419941 /nfs/dbraw/zinc/41/99/41/557419941.db2.gz JSQQSCLGBSVVMK-WOOAAIBNSA-N 0 0 444.325 4.680 50 30 IJEARN COCc1c2ccccc2oc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000014780640 557438385 /nfs/dbraw/zinc/43/83/85/557438385.db2.gz DFJZLHCBERFIFJ-UHFFFAOYSA-N 0 0 449.507 4.780 50 30 IJEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000103746258 557441227 /nfs/dbraw/zinc/44/12/27/557441227.db2.gz MOIRCDVKJLTICA-SLEBQGDGSA-N 0 0 446.528 4.764 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000104004708 557448707 /nfs/dbraw/zinc/44/87/07/557448707.db2.gz OHZJRFPOAVXLMJ-WZLGSTDNSA-N 0 0 449.547 4.592 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044974120 557542284 /nfs/dbraw/zinc/54/22/84/557542284.db2.gz LPZGIUQILAHEIA-IBGZPJMESA-N 0 0 442.475 4.546 50 30 IJEARN N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000000846695 557829013 /nfs/dbraw/zinc/82/90/13/557829013.db2.gz TXZAOTCOSWLJJE-UHFFFAOYSA-N 0 0 447.450 4.720 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccccc1 ZINC000003421700 562935546 /nfs/dbraw/zinc/93/55/46/562935546.db2.gz MNGCLRPBCYSDKT-FQEVSTJZSA-N 0 0 436.581 4.703 50 30 IJEARN Cc1ccc(-c2n[nH]cc2C=Nn2c(COc3ccccc3)nc3ccccc3c2=O)cc1 ZINC000008683427 562962008 /nfs/dbraw/zinc/96/20/08/562962008.db2.gz JDWQBGJYOHYBSR-LQKURTRISA-N 0 0 435.487 4.556 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 ZINC000009463332 562971574 /nfs/dbraw/zinc/97/15/74/562971574.db2.gz WTKAJEKSYCDIFE-NRFANRHFSA-N 0 0 430.416 4.521 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccccc1 ZINC000019804944 563023112 /nfs/dbraw/zinc/02/31/12/563023112.db2.gz KNGQPNYSHKFOTO-UHFFFAOYSA-N 0 0 449.333 4.812 50 30 IJEARN COc1ccc(C(=O)C2=C3NC(=O)c4c(C)c(C)sc4N3Cc3ccccc32)cc1OC ZINC000000939686 568640762 /nfs/dbraw/zinc/64/07/62/568640762.db2.gz JMBQGPDZOGWMJT-UHFFFAOYSA-N 0 0 446.528 4.697 50 30 IJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000003640207 568752408 /nfs/dbraw/zinc/75/24/08/568752408.db2.gz SWOQAHCZHVUFIM-LGMDPLHJSA-N 0 0 444.626 4.606 50 30 IJEARN COc1cc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC ZINC000263585515 568758956 /nfs/dbraw/zinc/75/89/56/568758956.db2.gz JOGLPTTWXBWTKD-FNMPFJKNSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000001416278 568790585 /nfs/dbraw/zinc/79/05/85/568790585.db2.gz OVWBZVLSMCKTFE-VKWHMPGMSA-N 0 0 426.300 4.723 50 30 IJEARN C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000008431472 568812849 /nfs/dbraw/zinc/81/28/49/568812849.db2.gz WABRZHDNWMCTRB-UHFFFAOYSA-N 0 0 441.512 4.794 50 30 IJEARN C=CCN(CC=C)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c21 ZINC000011789791 568820811 /nfs/dbraw/zinc/82/08/11/568820811.db2.gz WJPKIOMTHKDSGP-UHFFFAOYSA-N 0 0 432.524 4.504 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000013880802 568824298 /nfs/dbraw/zinc/82/42/98/568824298.db2.gz NODQKKZMUOKNDC-NDENLUEZSA-N 0 0 449.919 4.603 50 30 IJEARN C=CCN(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(C)(=O)=O ZINC000016400197 568829654 /nfs/dbraw/zinc/82/96/54/568829654.db2.gz ZPZMJQIKFYBVRX-UHFFFAOYSA-N 0 0 432.851 4.563 50 30 IJEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000710077 568832210 /nfs/dbraw/zinc/83/22/10/568832210.db2.gz KHDDARNVCAIAPZ-UHFFFAOYSA-N 0 0 426.563 4.602 50 30 IJEARN C=C(C)Cn1c(SCc2ccccc2)nc2ccc(I)cc2c1=O ZINC000001120806 568833266 /nfs/dbraw/zinc/83/32/66/568833266.db2.gz LKPNNBQHZZPBLX-UHFFFAOYSA-N 0 0 448.329 4.870 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)cc1OC ZINC000002089317 568834471 /nfs/dbraw/zinc/83/44/71/568834471.db2.gz CCXDADPSYBWPMX-STZFKDTASA-N 0 0 433.504 4.754 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000002193625 568834542 /nfs/dbraw/zinc/83/45/42/568834542.db2.gz BCTZGOLHSFDDDG-UHFFFAOYSA-N 0 0 443.569 4.701 50 30 IJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C ZINC000002357758 568835203 /nfs/dbraw/zinc/83/52/03/568835203.db2.gz LWZBGGWQPSHGJT-UHFFFAOYSA-N 0 0 448.329 4.967 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000001118832 568836618 /nfs/dbraw/zinc/83/66/18/568836618.db2.gz SZVOKPVZESUCHC-OFNKIYASSA-N 0 0 445.471 4.829 50 30 IJEARN C=CCn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nnc1-c1ccco1 ZINC000029550730 568865511 /nfs/dbraw/zinc/86/55/11/568865511.db2.gz JPBGRWFOFKTICZ-UHFFFAOYSA-N 0 0 428.517 4.702 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccccc1C ZINC000034720907 568867253 /nfs/dbraw/zinc/86/72/53/568867253.db2.gz SBEYUYDWSPZKGU-UHFFFAOYSA-N 0 0 431.536 4.879 50 30 IJEARN CC[C@@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1 ZINC000035724865 568908393 /nfs/dbraw/zinc/90/83/93/568908393.db2.gz UYTZXRMWSYJKEO-DNVCBOLYSA-N 0 0 448.552 4.560 50 30 IJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1 ZINC000245380248 568915346 /nfs/dbraw/zinc/91/53/46/568915346.db2.gz USJFJCYRBXKELW-ZRBLBEILSA-N 0 0 442.353 4.848 50 30 IJEARN O=S(=O)(NC(=NC(=S)OC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1 ZINC000006198876 568922827 /nfs/dbraw/zinc/92/28/27/568922827.db2.gz HFMGJNPTSKKYAX-UHFFFAOYSA-N 0 0 436.986 4.699 50 30 IJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006720044 568961852 /nfs/dbraw/zinc/96/18/52/568961852.db2.gz GWCZNCGAJDSNDN-XLIONFOSSA-N 0 0 425.550 4.803 50 30 IJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1 ZINC000169683772 569000155 /nfs/dbraw/zinc/00/01/55/569000155.db2.gz USJFJCYRBXKELW-ZLNRFVROSA-N 0 0 442.353 4.848 50 30 IJEARN Cc1ccc(-c2noc(-c3ccnc(SCC(=O)Nc4cccc(C#N)c4)c3)n2)cc1 ZINC000065185614 569114431 /nfs/dbraw/zinc/11/44/31/569114431.db2.gz MEBLBFRXMAUAJW-UHFFFAOYSA-N 0 0 427.489 4.710 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@H](c1ccncc1)CC(=O)O3 ZINC000524733402 569127116 /nfs/dbraw/zinc/12/71/16/569127116.db2.gz OOQLCUDDCQIQLX-YLRSXTQRSA-N 0 0 435.382 4.740 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@@H](c1ccncc1)CC(=O)O3 ZINC000524733401 569127147 /nfs/dbraw/zinc/12/71/47/569127147.db2.gz OOQLCUDDCQIQLX-VXIUPONVSA-N 0 0 435.382 4.740 50 30 IJEARN C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009910360 569150469 /nfs/dbraw/zinc/15/04/69/569150469.db2.gz XKNPQPGWUAUNSK-CQSZACIVSA-N 0 0 438.578 4.982 50 30 IJEARN CCCCCOc1ccc(C=NNN2C(=S)N=NC2c2ccc(OCC)cc2)cc1 ZINC000006839638 569178597 /nfs/dbraw/zinc/17/85/97/569178597.db2.gz PVKFYGAYKQBFDD-XQNSMLJCSA-N 0 0 425.558 4.779 50 30 IJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C(N)=O)c2ccc(Br)cc2F)n1 ZINC000170638470 569178599 /nfs/dbraw/zinc/17/85/99/569178599.db2.gz ATYMIUDWDHDURK-CYBMUJFWSA-N 0 0 448.239 4.501 50 30 IJEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1Cl ZINC000002584992 569185920 /nfs/dbraw/zinc/18/59/20/569185920.db2.gz FYJRUQYAHQCKAB-YDZHTSKRSA-N 0 0 449.315 4.525 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(OC)c(OCC)c3)C(=O)N2C)cc1 ZINC000252588972 569191721 /nfs/dbraw/zinc/19/17/21/569191721.db2.gz AGIXRDBRTPCZLU-ZOAXWHFDSA-N 0 0 440.521 4.504 50 30 IJEARN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccc(I)cc3)o2)cc1 ZINC000252622307 569201929 /nfs/dbraw/zinc/20/19/29/569201929.db2.gz NSDANIBEERVGGF-UHFFFAOYSA-N 0 0 433.205 4.905 50 30 IJEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccc4ncccc4c3)N(C)C1=O)S2 ZINC000252622576 569201866 /nfs/dbraw/zinc/20/18/66/569201866.db2.gz NYIYQEGKXPCFFK-SKGRIUKPSA-N 0 0 434.546 4.847 50 30 IJEARN O=C1C(=Cc2ccco2)Oc2c1ccc1c2[C@@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000253623757 569284403 /nfs/dbraw/zinc/28/44/03/569284403.db2.gz JVFWQAKHJQNXKZ-IWEBCOIVSA-N 0 0 425.396 4.591 50 30 biogenic IJEARN CO/N=C/C(C(=O)Nc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(F)(F)F ZINC000008873271 569291648 /nfs/dbraw/zinc/29/16/48/569291648.db2.gz YIHKZVINLLQFEP-NSKAYECMSA-N 0 0 447.335 4.550 50 30 IJEARN COC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002384481 569294254 /nfs/dbraw/zinc/29/42/54/569294254.db2.gz LJOMXDWIGKEMBY-QFIPXVFZSA-N 0 0 439.562 4.720 50 30 IJEARN CC(C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 ZINC000009329080 569295546 /nfs/dbraw/zinc/29/55/46/569295546.db2.gz KWQAZJASDBJXDX-UHFFFAOYSA-N 0 0 427.555 4.662 50 30 IJEARN N#Cc1ncn(-c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c32)CCCC4)n1 ZINC000013000680 569306087 /nfs/dbraw/zinc/30/60/87/569306087.db2.gz LYLIFXGRMUBWAP-UHFFFAOYSA-N 0 0 438.969 4.968 50 30 IJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4n3CCCCC4)sc2C1 ZINC000013109760 569310148 /nfs/dbraw/zinc/31/01/48/569310148.db2.gz VNYSKOCHYKUPBZ-AWEZNQCLSA-N 0 0 443.642 4.819 50 30 IJEARN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000013387901 569315300 /nfs/dbraw/zinc/31/53/00/569315300.db2.gz WYIAYQMXECAGGE-MJGOQNOKSA-N 0 0 425.414 4.976 50 30 IJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(F)c(F)c3)S2(=O)=O)cc1 ZINC000020132756 569335422 /nfs/dbraw/zinc/33/54/22/569335422.db2.gz WZNJECQRERQPTO-LPYMAVHISA-N 0 0 440.471 4.759 50 30 IJEARN COc1ccc(C)cc1NC=C1C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020132744 569335446 /nfs/dbraw/zinc/33/54/46/569335446.db2.gz IUJOPPRPLXZFSH-BUVRLJJBSA-N 0 0 448.544 4.798 50 30 IJEARN CCOc1ccc(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132842 569335447 /nfs/dbraw/zinc/33/54/47/569335447.db2.gz CCPBMNUHNSGZII-LFVJCYFKSA-N 0 0 448.544 4.880 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 ZINC000096767061 569402388 /nfs/dbraw/zinc/40/23/88/569402388.db2.gz UQKTZBVNXCURSU-QBFSEMIESA-N 0 0 431.488 4.856 50 30 IJEARN O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1ccc2c(c1)OCCO2 ZINC000215718744 569413556 /nfs/dbraw/zinc/41/35/56/569413556.db2.gz RJIAYFRESQLTCO-DHRITJCHSA-N 0 0 439.924 4.988 50 30 IJEARN N#CCCN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccc(F)cc1 ZINC000002646835 569414325 /nfs/dbraw/zinc/41/43/25/569414325.db2.gz COEBOLMQKBTDLU-UHFFFAOYSA-N 0 0 430.555 4.841 50 30 IJEARN Cc1ccccc1C(=O)N[C@H](Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl ZINC000002688133 569416697 /nfs/dbraw/zinc/41/66/97/569416697.db2.gz CEHUOXHGYGZDQO-QGZVFWFLSA-N 0 0 428.772 4.955 50 30 IJEARN Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002782336 569421252 /nfs/dbraw/zinc/42/12/52/569421252.db2.gz CCDVCYPGCUXLST-SECBINFHSA-N 0 0 443.317 4.903 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(F)c2)c1 ZINC000003024148 569436151 /nfs/dbraw/zinc/43/61/51/569436151.db2.gz ZMCFPDYQUKMODQ-UHFFFAOYSA-N 0 0 428.460 4.598 50 30 IJEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c1 ZINC000003041641 569438461 /nfs/dbraw/zinc/43/84/61/569438461.db2.gz MFDCNTKXXMRPRL-DAFNUICNSA-N 0 0 432.574 4.646 50 30 IJEARN CCc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2F)C1=O ZINC000003042770 569438500 /nfs/dbraw/zinc/43/85/00/569438500.db2.gz SCQFRJSUOQWXNC-QYQHSDTDSA-N 0 0 432.524 4.626 50 30 IJEARN Cc1cc(C)cc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)c1 ZINC000003042810 569438502 /nfs/dbraw/zinc/43/85/02/569438502.db2.gz WSRUFKYXBUARDV-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN CCc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000003042823 569438550 /nfs/dbraw/zinc/43/85/50/569438550.db2.gz SKRRCVMIUZZGCR-QYQHSDTDSA-N 0 0 432.524 4.626 50 30 IJEARN CC(=O)Oc1c(Br)cc(/C=N/CCc2ccccc2)cc1Br ZINC000003082677 569439923 /nfs/dbraw/zinc/43/99/23/569439923.db2.gz HFSVZKKFDKYGSD-RGVLZGJSSA-N 0 0 425.120 4.799 50 30 IJEARN CC1(C)CC(=O)C(=Cc2cn(CCC#N)nc2-c2ccc(Br)cc2)C(=O)C1 ZINC000003188547 569441440 /nfs/dbraw/zinc/44/14/40/569441440.db2.gz DPKZSFGAXJOOLD-UHFFFAOYSA-N 0 0 426.314 4.568 50 30 IJEARN COc1ccc(CCN2C(N)=C(c3nc4ccccc4s3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000003326518 569446222 /nfs/dbraw/zinc/44/62/22/569446222.db2.gz IUUFPPRMHYBWBE-QHCPKHFHSA-N 0 0 441.556 4.801 50 30 IJEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(Br)cc1F ZINC000003405440 569449870 /nfs/dbraw/zinc/44/98/70/569449870.db2.gz ULLWDLVAGJZPDD-UHFFFAOYSA-N 0 0 433.306 4.582 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 ZINC000003598366 569454752 /nfs/dbraw/zinc/45/47/52/569454752.db2.gz DJFBNOMWVDIXCN-UHFFFAOYSA-N 0 0 426.925 4.974 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc(O)c2)c1 ZINC000008440209 569464395 /nfs/dbraw/zinc/46/43/95/569464395.db2.gz QKNRZQAHHNEWLI-DEOSSOPVSA-N 0 0 427.500 4.830 50 30 IJEARN COc1ccc(S(=O)(=O)Nc2ccccc2Sc2nc(C)cc(C)c2C#N)cc1 ZINC000008782065 569475743 /nfs/dbraw/zinc/47/57/43/569475743.db2.gz MLFNUSQGAFXSTI-UHFFFAOYSA-N 0 0 425.535 4.531 50 30 IJEARN Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1 ZINC000008818468 569476998 /nfs/dbraw/zinc/47/69/98/569476998.db2.gz MXDZIDFMFMMVCG-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 ZINC000008846234 569478979 /nfs/dbraw/zinc/47/89/79/569478979.db2.gz MVWVQCDGKPJLDQ-XMMPIXPASA-N 0 0 438.483 4.807 50 30 IJEARN C=CCN1c2cc(NC(=O)c3ccc(OCC)c(OCC)c3)ccc2OCC(C)(C)C1=O ZINC000008959581 569490353 /nfs/dbraw/zinc/49/03/53/569490353.db2.gz PCBPLWPVMAWGCE-UHFFFAOYSA-N 0 0 438.524 4.674 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000009244339 569515017 /nfs/dbraw/zinc/51/50/17/569515017.db2.gz KTTLEQUNSTWBCJ-QFIPXVFZSA-N 0 0 448.544 4.956 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2Cl)cc1OC ZINC000009253460 569516204 /nfs/dbraw/zinc/51/62/04/569516204.db2.gz FLALJDIHLAENEX-SFHVURJKSA-N 0 0 433.907 4.874 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000009328656 569522932 /nfs/dbraw/zinc/52/29/32/569522932.db2.gz XEYPGGGSSKDJLX-POICXBNUSA-N 0 0 426.428 4.777 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000009354144 569525027 /nfs/dbraw/zinc/52/50/27/569525027.db2.gz JFPFHUUEADDQED-OSPHWJPCSA-N 0 0 425.484 4.789 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009357361 569525637 /nfs/dbraw/zinc/52/56/37/569525637.db2.gz YLQBBGBORWYPKQ-JOCHJYFZSA-N 0 0 444.443 4.695 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009370720 569526847 /nfs/dbraw/zinc/52/68/47/569526847.db2.gz ZEWWCSIKWVNHRJ-QHCPKHFHSA-N 0 0 426.472 4.736 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1OC ZINC000009370964 569526949 /nfs/dbraw/zinc/52/69/49/569526949.db2.gz CWZRHCYSHBPEEH-UHFFFAOYSA-N 0 0 433.533 4.985 50 30 IJEARN COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000009379655 569527734 /nfs/dbraw/zinc/52/77/34/569527734.db2.gz YTUNULNMKYQQMF-WUXMJOGZSA-N 0 0 436.435 4.967 50 30 IJEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2cccc3ccccc32)c(OC)c1 ZINC000009379729 569527781 /nfs/dbraw/zinc/52/77/81/569527781.db2.gz OETNOTIVCRANGB-HOXQQGNQSA-N 0 0 433.533 4.711 50 30 IJEARN CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1 ZINC000009420200 569532599 /nfs/dbraw/zinc/53/25/99/569532599.db2.gz CHLKBPIAYBVQNN-UCQKPKSFSA-N 0 0 436.485 4.778 50 30 IJEARN Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c2ccccc21 ZINC000009422766 569532916 /nfs/dbraw/zinc/53/29/16/569532916.db2.gz CITIMMHFIWYFGL-FSJBWODESA-N 0 0 449.459 4.701 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009423992 569533011 /nfs/dbraw/zinc/53/30/11/569533011.db2.gz YARJMVLTVUCMQG-JLCFBVMHSA-N 0 0 433.435 4.521 50 30 IJEARN Cc1occc1-c1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1 ZINC000009428986 569533628 /nfs/dbraw/zinc/53/36/28/569533628.db2.gz GOMLWVOHOSWHAT-UHFFFAOYSA-N 0 0 435.534 4.559 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1 ZINC000009508321 569542310 /nfs/dbraw/zinc/54/23/10/569542310.db2.gz UUKNGASNMGNRIG-UHFFFAOYSA-N 0 0 429.480 4.676 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000009512890 569543036 /nfs/dbraw/zinc/54/30/36/569543036.db2.gz XZBCEHMBRQPLAO-DYESRHJHSA-N 0 0 448.592 4.814 50 30 IJEARN C=CCNc1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cs1 ZINC000009544744 569546022 /nfs/dbraw/zinc/54/60/22/569546022.db2.gz COJPIEYXZNXXHE-UHFFFAOYSA-N 0 0 443.912 4.982 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4)nn32)cc1 ZINC000009597410 569550949 /nfs/dbraw/zinc/55/09/49/569550949.db2.gz VKLXYVVXKUOSHB-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCC(C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608766 569552218 /nfs/dbraw/zinc/55/22/18/569552218.db2.gz XHRCAWLXWRUXRJ-GOSISDBHSA-N 0 0 439.581 4.727 50 30 IJEARN CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1(C#N)CCCCC1 ZINC000009634531 569554479 /nfs/dbraw/zinc/55/44/79/569554479.db2.gz LTDIUEWDYOYCGR-UHFFFAOYSA-N 0 0 433.533 4.551 50 30 IJEARN CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)s1 ZINC000009664271 569557415 /nfs/dbraw/zinc/55/74/15/569557415.db2.gz RQKVHDQFVNRNIM-UHFFFAOYSA-N 0 0 445.957 4.936 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccc(F)cc1 ZINC000009712040 569562152 /nfs/dbraw/zinc/56/21/52/569562152.db2.gz DUGBSADGDJGMJC-UHFFFAOYSA-N 0 0 427.530 4.520 50 30 IJEARN N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1 ZINC000009762330 569566441 /nfs/dbraw/zinc/56/64/41/569566441.db2.gz NPKAIFMQRHIRMA-UHFFFAOYSA-N 0 0 435.524 4.501 50 30 IJEARN O=C(N=C(N=c1[nH]c2ccccc2s1)NC(=O)c1ccc(F)cc1)c1cccc(F)c1 ZINC000018152549 569583253 /nfs/dbraw/zinc/58/32/53/569583253.db2.gz OJTHFWTXERWOJW-UHFFFAOYSA-N 0 0 436.443 4.613 50 30 IJEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(CC)c(C)cc1C#N)CCCC2 ZINC000000663290 193877056 /nfs/dbraw/zinc/87/70/56/193877056.db2.gz BBZGQSXLRIFSJC-UHFFFAOYSA-N 0 0 443.594 4.672 50 30 IJEARN Brc1ccc2[nH]cc(/C=N/n3c(-c4ccccn4)nnc3-c3ccccn3)c2c1 ZINC000022016327 518216777 /nfs/dbraw/zinc/21/67/77/518216777.db2.gz FAHSAMZBFNYSSP-LGJNPRDNSA-N 0 0 444.296 4.528 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1C ZINC000012895988 518615318 /nfs/dbraw/zinc/61/53/18/518615318.db2.gz IZZMXIYBVTXGBR-UHFFFAOYSA-N 0 0 445.471 4.652 50 30 biogenic IJEARN C=CCN(C(=O)c1cc(OC)c(Br)c(OC)c1)c1nc2c(s1)CCCC2 ZINC000012762428 518736596 /nfs/dbraw/zinc/73/65/96/518736596.db2.gz BNGLFVZFCXXLMD-UHFFFAOYSA-N 0 0 437.359 4.634 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)C(C)C ZINC000036116028 518748530 /nfs/dbraw/zinc/74/85/30/518748530.db2.gz DBFHUGURJJEPHO-FQEVSTJZSA-N 0 0 447.000 4.577 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)CC(C)C ZINC000036045011 518758992 /nfs/dbraw/zinc/75/89/92/518758992.db2.gz NLABAVRUIKVZFG-UHFFFAOYSA-N 0 0 430.552 4.847 50 30 IJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000013655695 518795565 /nfs/dbraw/zinc/79/55/65/518795565.db2.gz ZAHJXDOIDBTWSI-UWVJOHFNSA-N 0 0 444.867 4.543 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000012654767 518798255 /nfs/dbraw/zinc/79/82/55/518798255.db2.gz IIRSDEHJIDMIBN-UHFFFAOYSA-N 0 0 431.945 4.692 50 30 IJEARN C=CCNC(=O)Nc1cccc(N2CCCN(Cc3cccc(OC(F)(F)F)c3)C2=O)c1 ZINC000037545189 518912504 /nfs/dbraw/zinc/91/25/04/518912504.db2.gz XDBLHDKERNWWDX-UHFFFAOYSA-N 0 0 448.445 4.725 50 30 IJEARN C=CCNC(=S)N/N=C/c1cccc(OCCCOc2ccc(C(C)(C)C)cc2)c1 ZINC000006023008 518948222 /nfs/dbraw/zinc/94/82/22/518948222.db2.gz SSXPSDKXVRPBPB-NLRVBDNBSA-N 0 0 425.598 4.816 50 30 IJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)cc1OC ZINC000033348188 519012406 /nfs/dbraw/zinc/01/24/06/519012406.db2.gz CCXDADPSYBWPMX-KGENOOAVSA-N 0 0 433.504 4.754 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2CCCc3ccccc32)cc1OC ZINC000040058997 519034483 /nfs/dbraw/zinc/03/44/83/519034483.db2.gz YMGPKRMIZJGYCA-UPVQGACJSA-N 0 0 435.564 4.888 50 30 IJEARN C=CCc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2cccc(OC)c2)c(OC)c1 ZINC000058149312 519135843 /nfs/dbraw/zinc/13/58/43/519135843.db2.gz UVMHRZOBXJOCBR-UHFFFAOYSA-N 0 0 446.503 4.702 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccccc1F ZINC000001465335 519155273 /nfs/dbraw/zinc/15/52/73/519155273.db2.gz OWKJHCFHVRXJCM-UHFFFAOYSA-N 0 0 441.509 4.774 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1C ZINC000012409159 519167649 /nfs/dbraw/zinc/16/76/49/519167649.db2.gz QIUGAAFVYWQYPW-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccccc1 ZINC000009448622 519200699 /nfs/dbraw/zinc/20/06/99/519200699.db2.gz QBOUVRKGHWWUCR-UHFFFAOYSA-N 0 0 432.593 4.705 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(Br)cc1 ZINC000002597133 519224628 /nfs/dbraw/zinc/22/46/28/519224628.db2.gz MLPQHZCWZAJPIK-UHFFFAOYSA-N 0 0 429.343 4.624 50 30 IJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nc2sc3c(c2c1=O)CCC3 ZINC000000944657 519230159 /nfs/dbraw/zinc/23/01/59/519230159.db2.gz JXUYCWXYAJUWNK-UHFFFAOYSA-N 0 0 435.574 4.897 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000009614263 519232074 /nfs/dbraw/zinc/23/20/74/519232074.db2.gz VQYWAFVJPJPMTO-UHFFFAOYSA-N 0 0 438.553 4.815 50 30 IJEARN C=CCn1c(SCc2cc(=O)oc3cc(O)c(CC)cc23)nnc1-c1ccccc1OC ZINC000036819094 519237387 /nfs/dbraw/zinc/23/73/87/519237387.db2.gz SBZDHEWMSQLTBR-UHFFFAOYSA-N 0 0 449.532 4.806 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000012456407 519329656 /nfs/dbraw/zinc/32/96/56/519329656.db2.gz FRIUOADZQGBFKI-VWLOTQADSA-N 0 0 425.528 4.697 50 30 IJEARN CC(=O)N[C@@H]1C(=O)N2c3ccccc3SC2=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000013126389 519688710 /nfs/dbraw/zinc/68/87/10/519688710.db2.gz XWUUMCVGQNXEJZ-GGAORHGYSA-N 0 0 440.524 4.522 50 30 IJEARN CCCC1C/C(=C\c2ccc(C(=O)NC)cc2)C(=O)/C(=C\c2ccc(C(=O)NC)cc2)C1 ZINC000012911646 519895240 /nfs/dbraw/zinc/89/52/40/519895240.db2.gz DNJSFKUMKGBGCD-PMICNGQHSA-N 0 0 430.548 4.652 50 30 IJEARN CCOCc1c2ccccc2oc1C(=O)[C@@H](C#N)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000040150565 520182440 /nfs/dbraw/zinc/18/24/40/520182440.db2.gz AQALRFNAFMVSFU-OAHLLOKOSA-N 0 0 447.516 4.636 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(S(=O)(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000002513395 520268121 /nfs/dbraw/zinc/26/81/21/520268121.db2.gz COBOQOWNYVCVRR-LJQANCHMSA-N 0 0 443.952 4.699 50 30 IJEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000009216130 520517745 /nfs/dbraw/zinc/51/77/45/520517745.db2.gz NDICEPJIQFLKIE-ODLFYWEKSA-N 0 0 446.297 4.915 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000006489668 520533013 /nfs/dbraw/zinc/53/30/13/520533013.db2.gz ZLLBRPUXRPXDRH-ATVHPVEESA-N 0 0 445.924 4.901 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036301394 520535462 /nfs/dbraw/zinc/53/54/62/520535462.db2.gz BFXAZYOLMUIIGN-CPNJWEJPSA-N 0 0 425.506 4.643 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036258193 520536896 /nfs/dbraw/zinc/53/68/96/520536896.db2.gz VZWJFWLKZUTRGD-WOJGMQOQSA-N 0 0 445.924 4.901 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036258166 520538993 /nfs/dbraw/zinc/53/89/93/520538993.db2.gz RFYRNQPZXGFUMM-CPNJWEJPSA-N 0 0 425.506 4.643 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccccc1 ZINC000013038387 520620883 /nfs/dbraw/zinc/62/08/83/520620883.db2.gz FRRCCAZTSLGYGQ-DHZHZOJOSA-N 0 0 445.471 4.728 50 30 IJEARN CCOc1cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)ccc1OCC(C)C ZINC000021178570 520672074 /nfs/dbraw/zinc/67/20/74/520672074.db2.gz GILQHCWDYWADHC-UHFFFAOYSA-N 0 0 442.537 4.531 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000010013746 520803233 /nfs/dbraw/zinc/80/32/33/520803233.db2.gz HGPREYSTCQCCGA-HSZRJFAPSA-N 0 0 448.494 4.797 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)NC(=Nc2nc3ccccc3o2)N1 ZINC000009089967 520811073 /nfs/dbraw/zinc/81/10/73/520811073.db2.gz COPQUVLXZINPAP-FQEVSTJZSA-N 0 0 429.505 4.724 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000008415472 520811154 /nfs/dbraw/zinc/81/11/54/520811154.db2.gz JJAJZPTWJMPPCX-FQEVSTJZSA-N 0 0 427.426 4.707 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000102891741 520853206 /nfs/dbraw/zinc/85/32/06/520853206.db2.gz OBCWFDNHJFCPBY-NXLSWJSLSA-N 0 0 442.515 4.882 50 30 IJEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1 ZINC000013423938 520860993 /nfs/dbraw/zinc/86/09/93/520860993.db2.gz OVLACMRKANQUTJ-GLEDVZQVSA-N 0 0 431.945 4.719 50 30 IJEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000016293867 520917461 /nfs/dbraw/zinc/91/74/61/520917461.db2.gz HEOHSFLIAGVTKL-OSPHWJPCSA-N 0 0 435.520 4.993 50 30 IJEARN CCCCSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850752 520977778 /nfs/dbraw/zinc/97/77/78/520977778.db2.gz MBRCPKWPBRIVGI-GOSISDBHSA-N 0 0 427.530 4.737 50 30 IJEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000004996773 521109156 /nfs/dbraw/zinc/10/91/56/521109156.db2.gz SXDGQQSFOSABRU-KHUIZHDGSA-N 0 0 425.554 4.682 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009019696 521117571 /nfs/dbraw/zinc/11/75/71/521117571.db2.gz IQQDQMXZUILAGU-WHEZCBNMSA-N 0 0 438.597 4.786 50 30 IJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1Cl ZINC000013494567 521245253 /nfs/dbraw/zinc/24/52/53/521245253.db2.gz JLMASIYSUHFGTF-NJDIQBRYSA-N 0 0 440.927 4.970 50 30 IJEARN CCN1C=C(c2csc(N=NCc3ccc(OC)cc3)n2)[C@H](c2ccccc2)NC1=O ZINC000012408255 521543231 /nfs/dbraw/zinc/54/32/31/521543231.db2.gz LZWPYUIOGQTNSK-UQQIOGDDSA-N 0 0 433.537 4.725 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(CC)c2)c(C)n1 ZINC000032972931 521650886 /nfs/dbraw/zinc/65/08/86/521650886.db2.gz OWOMREMEKUHSAU-UHFFFAOYSA-N 0 0 446.599 4.628 50 30 IJEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000066091536 521705399 /nfs/dbraw/zinc/70/53/99/521705399.db2.gz LEWMHVKDXVROGX-OAQYLSRUSA-N 0 0 443.927 4.744 50 30 IJEARN CN(C)N1C(=O)C[C@@H](c2ccccc2C(F)(F)F)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000012413960 521942344 /nfs/dbraw/zinc/94/23/44/521942344.db2.gz IPGLIEZMJKUHKI-AEFFLSMTSA-N 0 0 428.454 4.899 50 30 IJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)cc(OC)c1OC ZINC000012662296 521969792 /nfs/dbraw/zinc/96/97/92/521969792.db2.gz YUKTZYSHVSDROM-JAIQZWGSSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1cc(Br)c(/C=C/C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc1OC ZINC000040157939 522018196 /nfs/dbraw/zinc/01/81/96/522018196.db2.gz LAMCRGFMWQXJBO-JXMROGBWSA-N 0 0 442.313 4.560 50 30 IJEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019535476 522162119 /nfs/dbraw/zinc/16/21/19/522162119.db2.gz RSVXXSFYCPLCLZ-JOCHJYFZSA-N 0 0 437.536 4.563 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000001201263 522883738 /nfs/dbraw/zinc/88/37/38/522883738.db2.gz SHWVRBBIWSTVKO-HXOBKFHXSA-N 0 0 437.923 4.883 50 30 IJEARN COc1cc2c(cc1OC)C(=CC(=O)CCCOc1ccc(Cl)cc1Cl)NCC2 ZINC000013576618 523018916 /nfs/dbraw/zinc/01/89/16/523018916.db2.gz CIZFEGHKCZHXRP-UNOMPAQXSA-N 0 0 436.335 4.926 50 30 IJEARN COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(OCC#N)ccc3o2)cc1 ZINC000013608720 523079176 /nfs/dbraw/zinc/07/91/76/523079176.db2.gz YORQBNRJWJPDQU-SZXQPVLSSA-N 0 0 426.428 4.972 50 30 IJEARN CCc1ccc(OCC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1 ZINC000012574980 524005545 /nfs/dbraw/zinc/00/55/45/524005545.db2.gz RWNKEMZCFJZRPU-UHFFFAOYSA-N 0 0 427.478 4.836 50 30 IJEARN COc1ccccc1C(=O)On1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O ZINC000027527702 524362839 /nfs/dbraw/zinc/36/28/39/524362839.db2.gz SLQQBZFRIAQXSH-UHFFFAOYSA-N 0 0 428.488 4.639 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3cc(F)ccc3F)S2(=O)=O)cc1 ZINC000020575706 524486555 /nfs/dbraw/zinc/48/65/55/524486555.db2.gz ZWRSQOAYMAHWOC-ODLFYWEKSA-N 0 0 446.500 4.821 50 30 IJEARN Cc1ccc(C[C@H]2S/C(=N/N=C/c3ccncc3)N(Cc3ccco3)C2=O)cc1Cl ZINC000012195164 524687261 /nfs/dbraw/zinc/68/72/61/524687261.db2.gz CMAQAJCSCACJCP-FRMXWXCUSA-N 0 0 438.940 4.713 50 30 IJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 ZINC000001456947 524746075 /nfs/dbraw/zinc/74/60/75/524746075.db2.gz UQNNQKRYIWEKHN-BVZFJXPGSA-N 0 0 447.531 4.714 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 ZINC000002660772 524896870 /nfs/dbraw/zinc/89/68/70/524896870.db2.gz FDTJGJOOMCVZDG-UHFFFAOYSA-N 0 0 443.532 4.875 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000013519304 524910537 /nfs/dbraw/zinc/91/05/37/524910537.db2.gz QLZGJNRVMXTCRK-KDOFPFPSSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc1 ZINC000009419960 525091752 /nfs/dbraw/zinc/09/17/52/525091752.db2.gz DSPKZSBVBPFOHM-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000001152103 525218474 /nfs/dbraw/zinc/21/84/74/525218474.db2.gz QLIGRPFLGWRHCX-XMMPIXPASA-N 0 0 439.552 4.938 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1OC ZINC000013549817 525235558 /nfs/dbraw/zinc/23/55/58/525235558.db2.gz OSLTVWPMLYHBNP-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc(NC2=C(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(=O)CC(C)(C)C2)cc1 ZINC000012461657 525267236 /nfs/dbraw/zinc/26/72/36/525267236.db2.gz NEZCQQBOIRMEMC-UHFFFAOYSA-N 0 0 444.531 4.696 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052617 525277579 /nfs/dbraw/zinc/27/75/79/525277579.db2.gz ZYMOLLKMKRGOHF-MZNJEOGPSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)s2)cc1 ZINC000002639746 525329669 /nfs/dbraw/zinc/32/96/69/525329669.db2.gz RJSOTQSOLUPHIE-UHFFFAOYSA-N 0 0 427.530 4.768 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013319866 525384981 /nfs/dbraw/zinc/38/49/81/525384981.db2.gz CMBYSDCNWGEYAA-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036611835 525387990 /nfs/dbraw/zinc/38/79/90/525387990.db2.gz BEBLYFRFPYHQBG-INIZCTEOSA-N 0 0 434.805 4.654 50 30 IJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1 ZINC000253414515 525405427 /nfs/dbraw/zinc/40/54/27/525405427.db2.gz XRYLMGCWWZCPDO-JJUBJSHISA-N 0 0 428.440 4.761 50 30 biogenic IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@H](C)C3)C1=O)cn2C ZINC000020663682 525597020 /nfs/dbraw/zinc/59/70/20/525597020.db2.gz ALLOFORPFNVPQA-PZLKWIMZSA-N 0 0 432.520 4.741 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000013592951 525685888 /nfs/dbraw/zinc/68/58/88/525685888.db2.gz ANCVWIPMJJOUGD-KKMKTNMSSA-N 0 0 444.926 4.948 50 30 IJEARN Cc1ccc([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCOCC2)cc1 ZINC000035671822 525766482 /nfs/dbraw/zinc/76/64/82/525766482.db2.gz FOOFAMWWOCBJBJ-HSZRJFAPSA-N 0 0 446.551 4.536 50 30 IJEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)C=C1NCCc2cc3c(cc21)OCCCO3 ZINC000013576344 525925608 /nfs/dbraw/zinc/92/56/08/525925608.db2.gz MUACAIZAHBBQCU-FDIDITGRSA-N 0 0 434.319 4.678 50 30 IJEARN Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cccc(C#CC(C)(C)O)c2)cc1 ZINC000012453049 525932422 /nfs/dbraw/zinc/93/24/22/525932422.db2.gz SSCIQLNLYCLGCA-DEOSSOPVSA-N 0 0 441.575 4.747 50 30 IJEARN COc1cccc(N2C(=O)C[C@@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)c1 ZINC000100056262 526139746 /nfs/dbraw/zinc/13/97/46/526139746.db2.gz AQGDXJABEAJFEN-OAQYLSRUSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1 ZINC000012914778 526276333 /nfs/dbraw/zinc/27/63/33/526276333.db2.gz XWAULZBHUSVOKV-UHFFFAOYSA-N 0 0 441.988 4.994 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000012851282 526276726 /nfs/dbraw/zinc/27/67/26/526276726.db2.gz STEQUWUYAKHWGQ-UHFFFAOYSA-N 0 0 427.961 4.686 50 30 IJEARN N#Cc1c2c(c(CCc3ccccc3)nc1Sc1nnnn1-c1ccccc1)CCCC2 ZINC000012550980 526531518 /nfs/dbraw/zinc/53/15/18/526531518.db2.gz KTDVXUBPHVICJD-UHFFFAOYSA-N 0 0 438.560 4.744 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1ccco1)C[C@@H]3C(F)(F)F)CCC2 ZINC000012849220 526533434 /nfs/dbraw/zinc/53/34/34/526533434.db2.gz ZKBOFHSGZZJHMX-CZUORRHYSA-N 0 0 447.442 4.811 50 30 IJEARN N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc43)n2C[C@H]2CCCO2)c(F)c1 ZINC000014707576 526632009 /nfs/dbraw/zinc/63/20/09/526632009.db2.gz CCDAKJKEPMCROS-QGZVFWFLSA-N 0 0 433.512 4.908 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000012793023 526749912 /nfs/dbraw/zinc/74/99/12/526749912.db2.gz KIWVQICPVIAYFG-FQEVSTJZSA-N 0 0 449.601 4.574 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 ZINC000012793017 526750522 /nfs/dbraw/zinc/75/05/22/526750522.db2.gz KIWVQICPVIAYFG-HXUWFJFHSA-N 0 0 449.601 4.574 50 30 IJEARN N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418509 526785129 /nfs/dbraw/zinc/78/51/29/526785129.db2.gz BIQHNFKXQDLIHY-UHFFFAOYSA-N 0 0 445.281 4.622 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102863423 526953668 /nfs/dbraw/zinc/95/36/68/526953668.db2.gz RTJQYORUCBOHPM-GFNKQVDRSA-N 0 0 438.332 4.656 50 30 IJEARN NC(=O)SCC(=NS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc21 ZINC000006244519 526953784 /nfs/dbraw/zinc/95/37/84/526953784.db2.gz FJZIYQPDHGDETR-UHFFFAOYSA-N 0 0 433.942 4.504 50 30 IJEARN O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000012974007 526989660 /nfs/dbraw/zinc/98/96/60/526989660.db2.gz KFXQKHVTCFJKHL-CQSZACIVSA-N 0 0 437.809 4.626 50 30 IJEARN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 ZINC000100038448 527353565 /nfs/dbraw/zinc/35/35/65/527353565.db2.gz OONAACWQFQNGFL-DJKKODMXSA-N 0 0 431.748 4.771 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000637182 555516983 /nfs/dbraw/zinc/51/69/83/555516983.db2.gz CEAXUDOHBWGWKR-SFHVURJKSA-N 0 0 429.259 4.760 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000000651868 555523236 /nfs/dbraw/zinc/52/32/36/555523236.db2.gz MAOINNGKGLUBGX-XDHUDOTRSA-N 0 0 435.495 4.759 50 30 IJEARN COc1cc(OC)c(/C=N/c2ccc(I)cc2)cc1Br ZINC000001087209 555626545 /nfs/dbraw/zinc/62/65/45/555626545.db2.gz ONZREYPPCOPHOJ-GIJQJNRQSA-N 0 0 446.082 4.822 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000001117396 555635106 /nfs/dbraw/zinc/63/51/06/555635106.db2.gz WZATXBOLVFYMNM-KXBFYZLASA-N 0 0 432.303 4.751 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1Br ZINC000001130234 555643973 /nfs/dbraw/zinc/64/39/73/555643973.db2.gz BZPACXPALNCRHD-RBZFPXEDSA-N 0 0 442.309 4.577 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000001188676 555675211 /nfs/dbraw/zinc/67/52/11/555675211.db2.gz SKELPJVFKOGYGI-QHCPKHFHSA-N 0 0 447.531 4.883 50 30 biogenic IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001201919 555679067 /nfs/dbraw/zinc/67/90/67/555679067.db2.gz VXZUKRAFFSJKCM-XOBRGWDASA-N 0 0 436.335 4.684 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@H](c3cccc(O)c3)C12 ZINC000001282834 555689045 /nfs/dbraw/zinc/68/90/45/555689045.db2.gz CKKWWEBAZKUBPC-HXUWFJFHSA-N 0 0 438.940 4.951 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000002754627 555810819 /nfs/dbraw/zinc/81/08/19/555810819.db2.gz PDBMGXVWENGVMT-RUZDIDTESA-N 0 0 431.532 4.901 50 30 IJEARN Cc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1NC(=O)OCC(F)(F)C(F)F ZINC000002854389 555840825 /nfs/dbraw/zinc/84/08/25/555840825.db2.gz WBUDLYACKZEXCG-UHFFFAOYSA-N 0 0 438.271 4.893 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000004019613 555953117 /nfs/dbraw/zinc/95/31/17/555953117.db2.gz GVVWXGFDOJXSBX-JOCHJYFZSA-N 0 0 435.451 4.986 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004065965 555957820 /nfs/dbraw/zinc/95/78/20/555957820.db2.gz MVQSKHLFLDIIKX-DEOSSOPVSA-N 0 0 433.504 4.502 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004065966 555957845 /nfs/dbraw/zinc/95/78/45/555957845.db2.gz MVQSKHLFLDIIKX-XMMPIXPASA-N 0 0 433.504 4.502 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000006458864 556089309 /nfs/dbraw/zinc/08/93/09/556089309.db2.gz RTGOHPPWDUQPCA-LJQANCHMSA-N 0 0 446.286 4.964 50 30 IJEARN CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 ZINC000008438931 556174839 /nfs/dbraw/zinc/17/48/39/556174839.db2.gz OPAHHVQKPNNISM-LDADJPATSA-N 0 0 427.913 4.705 50 30 IJEARN CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(C)C1=O ZINC000008452970 556183376 /nfs/dbraw/zinc/18/33/76/556183376.db2.gz MWCCMYCRJJARBC-LMCHCYRTSA-N 0 0 430.913 4.516 50 30 IJEARN Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1 ZINC000008456985 556186265 /nfs/dbraw/zinc/18/62/65/556186265.db2.gz XQZIENMHAMAFQI-UHFFFAOYSA-N 0 0 442.225 4.832 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008740255 556206164 /nfs/dbraw/zinc/20/61/64/556206164.db2.gz VNQDKVSOLYWHFS-HSZRJFAPSA-N 0 0 444.487 4.660 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009013477 556240941 /nfs/dbraw/zinc/24/09/41/556240941.db2.gz VSMYBWZADZBSRZ-JOCHJYFZSA-N 0 0 445.446 4.785 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009046914 556243052 /nfs/dbraw/zinc/24/30/52/556243052.db2.gz QRKCOMFSMDHVJZ-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009274061 556271773 /nfs/dbraw/zinc/27/17/73/556271773.db2.gz OTWODKPGAFAEAI-DEOSSOPVSA-N 0 0 440.499 4.733 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009313316 556280313 /nfs/dbraw/zinc/28/03/13/556280313.db2.gz FQCFGEMCSAOZGA-LJQANCHMSA-N 0 0 435.277 4.627 50 30 IJEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000009360368 556285860 /nfs/dbraw/zinc/28/58/60/556285860.db2.gz SPYOILOBRATIJX-XMMPIXPASA-N 0 0 442.515 4.895 50 30 IJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1C ZINC000009380166 556287175 /nfs/dbraw/zinc/28/71/75/556287175.db2.gz INLNHUJGFVLBGP-QHCPKHFHSA-N 0 0 437.536 4.707 50 30 IJEARN CCN(CC)c1ccc(/C=C2/S/C(=N/c3cccc(C(=O)OC(C)C)c3)NC2=O)cc1 ZINC000013880159 556325387 /nfs/dbraw/zinc/32/53/87/556325387.db2.gz SRAQRZRSSJOMJH-KGENOOAVSA-N 0 0 437.565 4.990 50 30 IJEARN CC/N=C1/S/C(=C/c2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC ZINC000013881442 556326346 /nfs/dbraw/zinc/32/63/46/556326346.db2.gz NCXDPZQEQOSEOE-BNGMRHCJSA-N 0 0 433.755 4.519 50 30 IJEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 ZINC000012042383 556391482 /nfs/dbraw/zinc/39/14/82/556391482.db2.gz WQEDSOUONVOOSN-YALBQKEFSA-N 0 0 439.581 4.819 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000014245098 556404751 /nfs/dbraw/zinc/40/47/51/556404751.db2.gz YWNMQEOKNBVFKW-MRDQGFSESA-N 0 0 435.568 4.597 50 30 IJEARN Cc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000032828916 556413325 /nfs/dbraw/zinc/41/33/25/556413325.db2.gz YNPLCUPAHMMKDP-HSZRJFAPSA-N 0 0 442.544 4.897 50 30 IJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OC(=O)c1ccccc1Cl ZINC000027830949 556433982 /nfs/dbraw/zinc/43/39/82/556433982.db2.gz KMBFNYQTLAWBOF-QGOAFFKASA-N 0 0 433.847 4.912 50 30 IJEARN Cc1cccnc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1c(F)cccc1Cl ZINC000028640784 556457840 /nfs/dbraw/zinc/45/78/40/556457840.db2.gz YEZWWNCFTQFZDQ-NRFANRHFSA-N 0 0 425.891 4.789 50 30 IJEARN CCOc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(OCC)c1OCC ZINC000032905205 556547851 /nfs/dbraw/zinc/54/78/51/556547851.db2.gz HDHZJDITXSSXRE-UHFFFAOYSA-N 0 0 430.504 4.930 50 30 IJEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 ZINC000016172281 556587040 /nfs/dbraw/zinc/58/70/40/556587040.db2.gz SRRJBBCSSCJQKP-FQEVSTJZSA-N 0 0 440.931 4.625 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(OC)c2)c1C ZINC000032971754 556589523 /nfs/dbraw/zinc/58/95/23/556589523.db2.gz PZLUREFFNQIQLT-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2F)c(C)n1 ZINC000032972995 556591933 /nfs/dbraw/zinc/59/19/33/556591933.db2.gz KGLHRLFSYKHNCJ-UHFFFAOYSA-N 0 0 425.483 4.586 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(F)cc2)c1C ZINC000032973423 556594157 /nfs/dbraw/zinc/59/41/57/556594157.db2.gz BLZAOZPOIUFEGS-UHFFFAOYSA-N 0 0 439.510 4.547 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(F)cc2)c1C ZINC000032973415 556594167 /nfs/dbraw/zinc/59/41/67/556594167.db2.gz UDQBASRNSSMDPE-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2OC)c1C ZINC000032973430 556594345 /nfs/dbraw/zinc/59/43/45/556594345.db2.gz YDKHDVLUWSDWOK-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cc(C)ccc1C ZINC000032973577 556594552 /nfs/dbraw/zinc/59/45/52/556594552.db2.gz PIYAWLCUUXNUSK-UHFFFAOYSA-N 0 0 431.584 4.711 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cc(C)cc(C)c1 ZINC000032973693 556595548 /nfs/dbraw/zinc/59/55/48/556595548.db2.gz XWQDUKIQYKGMCJ-UHFFFAOYSA-N 0 0 435.547 4.542 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cc(C)cc(C)c1 ZINC000032973684 556595552 /nfs/dbraw/zinc/59/55/52/556595552.db2.gz LJXHCTWRNIZCTD-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000016293862 556598891 /nfs/dbraw/zinc/59/88/91/556598891.db2.gz HEOHSFLIAGVTKL-BXKMTCNYSA-N 0 0 435.520 4.993 50 30 IJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC ZINC000016426788 556606796 /nfs/dbraw/zinc/60/67/96/556606796.db2.gz AEBFZVHZUCZKIT-DOTOQJQBSA-N 0 0 425.912 4.752 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016732571 556631892 /nfs/dbraw/zinc/63/18/92/556631892.db2.gz HJNANTIHEMVBFQ-JOCHJYFZSA-N 0 0 433.435 4.762 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000016959690 556650967 /nfs/dbraw/zinc/65/09/67/556650967.db2.gz NQCJDPIRJVSIFA-OAQYLSRUSA-N 0 0 436.899 4.638 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000016959692 556650983 /nfs/dbraw/zinc/65/09/83/556650983.db2.gz NQCJDPIRJVSIFA-NRFANRHFSA-N 0 0 436.899 4.638 50 30 IJEARN CC(=O)/N=C1/NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)S1 ZINC000017150108 556670277 /nfs/dbraw/zinc/67/02/77/556670277.db2.gz OHAPAJRYHRWMNG-UWVJOHFNSA-N 0 0 427.888 4.589 50 30 IJEARN COc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000017186434 556672067 /nfs/dbraw/zinc/67/20/67/556672067.db2.gz KAEHYEGDAYMTGL-VHAJSEAWSA-N 0 0 431.517 4.860 50 30 IJEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccccc1 ZINC000017299669 556674819 /nfs/dbraw/zinc/67/48/19/556674819.db2.gz JIFSMMBYEDZMGY-RCCKNPSSSA-N 0 0 430.485 4.806 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000017953343 556680452 /nfs/dbraw/zinc/68/04/52/556680452.db2.gz MNUGVYAZWGLKKP-DEOSSOPVSA-N 0 0 432.520 4.619 50 30 IJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C(=Nc2ccccc2)S1 ZINC000252642896 556693884 /nfs/dbraw/zinc/69/38/84/556693884.db2.gz ZQOYMBBFBRZPEW-NRFANRHFSA-N 0 0 433.508 4.986 50 30 IJEARN N#Cc1c(SCC(N)=O)nc(-c2ccc(Br)cc2)cc1-c1cccs1 ZINC000013739196 556723683 /nfs/dbraw/zinc/72/36/83/556723683.db2.gz WEOCAIAIRNKZFP-UHFFFAOYSA-N 0 0 430.352 4.689 50 30 IJEARN CNc1nc(Nc2ccccc2C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000097940208 556809785 /nfs/dbraw/zinc/80/97/85/556809785.db2.gz CIIUMRDNVXRGHR-UHFFFAOYSA-N 0 0 435.250 4.548 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019643506 556838416 /nfs/dbraw/zinc/83/84/16/556838416.db2.gz ZHJYQTXRGPQHTK-KBMIEXCESA-N 0 0 445.515 4.729 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019646078 556840254 /nfs/dbraw/zinc/84/02/54/556840254.db2.gz SIKQKZBBOALQKB-KBMIEXCESA-N 0 0 447.531 4.629 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770228 556912451 /nfs/dbraw/zinc/91/24/51/556912451.db2.gz ZBTFNBZUHCSGGU-UWJYYQICSA-N 0 0 429.944 4.666 50 30 biogenic IJEARN CCOc1cc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019890895 556939181 /nfs/dbraw/zinc/93/91/81/556939181.db2.gz APLBUJWWEJKPRL-JOCHJYFZSA-N 0 0 446.507 4.688 50 30 IJEARN COc1ccc(/C=C\C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1 ZINC000098008779 557007375 /nfs/dbraw/zinc/00/73/75/557007375.db2.gz GWFNKNZZMFHXGM-QBFSEMIESA-N 0 0 430.479 4.957 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1 ZINC000003620500 557029529 /nfs/dbraw/zinc/02/95/29/557029529.db2.gz PIFNTCPARKIGHL-UHFFFAOYSA-N 0 0 435.372 4.686 50 30 IJEARN Cc1ccc(C(=O)N=C(Nc2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)cc1F ZINC000032946402 557032105 /nfs/dbraw/zinc/03/21/05/557032105.db2.gz JOXQKALZSKCSKT-UHFFFAOYSA-N 0 0 448.517 4.699 50 30 IJEARN COc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCc2ccccn2)c1 ZINC000046125428 557037917 /nfs/dbraw/zinc/03/79/17/557037917.db2.gz FIZDRBNJJTUIRB-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)cc1C ZINC000046128499 557039089 /nfs/dbraw/zinc/03/90/89/557039089.db2.gz VHPCIAOIXCNNDD-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)c(F)c3)o2)cc1 ZINC000048252877 557052254 /nfs/dbraw/zinc/05/22/54/557052254.db2.gz XHXTVAAXSJTQQH-DHZHZOJOSA-N 0 0 449.478 4.995 50 30 IJEARN Cc1nc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)sc1SCC#N ZINC000048310922 557060938 /nfs/dbraw/zinc/06/09/38/557060938.db2.gz SDHOJJRBALGVDT-UHFFFAOYSA-N 0 0 431.974 4.835 50 30 IJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2OC)ccc1O ZINC000033321113 557105662 /nfs/dbraw/zinc/10/56/62/557105662.db2.gz GOQWCUPDBBHCNV-IQMFZBJNSA-N 0 0 432.476 4.664 50 30 IJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)cc1 ZINC000033321231 557106004 /nfs/dbraw/zinc/10/60/04/557106004.db2.gz WOVYXZVKACBIJP-QMHKHESXSA-N 0 0 429.476 4.605 50 30 IJEARN C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000002679206 557120041 /nfs/dbraw/zinc/12/00/41/557120041.db2.gz JZLGGTADCLSYHL-CYBMUJFWSA-N 0 0 426.563 4.790 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000000662927 557131559 /nfs/dbraw/zinc/13/15/59/557131559.db2.gz BULSESVVCQJJLW-IMRQLAEWSA-N 0 0 449.576 4.939 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000003146382 557144330 /nfs/dbraw/zinc/14/43/30/557144330.db2.gz UTGABFRTSBMWID-NRFANRHFSA-N 0 0 426.513 4.932 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccs1 ZINC000002263476 557153796 /nfs/dbraw/zinc/15/37/96/557153796.db2.gz DOZRVFUFLHXWDM-UHFFFAOYSA-N 0 0 435.372 4.686 50 30 IJEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)c1 ZINC000097964550 557230970 /nfs/dbraw/zinc/23/09/70/557230970.db2.gz RNKZJHVBSWKOEO-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000018106747 557237301 /nfs/dbraw/zinc/23/73/01/557237301.db2.gz FZGKEGGWZVKVKP-UHFFFAOYSA-N 0 0 437.887 4.597 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1OC ZINC000604405119 557248673 /nfs/dbraw/zinc/24/86/73/557248673.db2.gz XAFZCTQPDQHWQI-QLTNSANVSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN O=C1C[C@@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101613373 557291624 /nfs/dbraw/zinc/29/16/24/557291624.db2.gz ILFTZQROARMHAI-NRFANRHFSA-N 0 0 428.415 4.769 50 30 IJEARN O=C1CN2C(=C1c1nc(-c3ccc(F)cc3)cs1)NC(=O)c1cc3ccccc3cc12 ZINC000102164391 557315120 /nfs/dbraw/zinc/31/51/20/557315120.db2.gz PMKVHQJJSGMLEX-UHFFFAOYSA-N 0 0 427.460 4.604 50 30 IJEARN C=CCOc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OCC ZINC000002844817 557315613 /nfs/dbraw/zinc/31/56/13/557315613.db2.gz WDCVHAJLQWVLCZ-YVLHZVERSA-N 0 0 428.828 4.556 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)ccc1OCC(=O)N(C)C ZINC000032853638 557316451 /nfs/dbraw/zinc/31/64/51/557316451.db2.gz BJFKJTPFSCJLFC-RIYZIHGNSA-N 0 0 429.516 4.700 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102368721 557318328 /nfs/dbraw/zinc/31/83/28/557318328.db2.gz ZQEBLLGGILAWHY-NHFXJNLRSA-N 0 0 434.517 4.865 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102369352 557318637 /nfs/dbraw/zinc/31/86/37/557318637.db2.gz FTQKMJHFXMDVJQ-NHFXJNLRSA-N 0 0 449.532 4.568 50 30 IJEARN CCN1C(C(=O)c2ccccc2)=C(Nc2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000102437167 557322939 /nfs/dbraw/zinc/32/29/39/557322939.db2.gz MLIRAEKQPDBIQI-YXCVZRPCSA-N 0 0 434.517 4.767 50 30 IJEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc32)c(OC)c1 ZINC000033400704 557334961 /nfs/dbraw/zinc/33/49/61/557334961.db2.gz OETNOTIVCRANGB-LSGVAYCLSA-N 0 0 433.533 4.711 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492509 557335324 /nfs/dbraw/zinc/33/53/24/557335324.db2.gz QEAYSRDIFDOMEN-HOGKFDNTSA-N 0 0 444.443 4.620 50 30 IJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O ZINC000033627908 557340508 /nfs/dbraw/zinc/34/05/08/557340508.db2.gz YWKPFGGYDKUEGK-UQTBGETHSA-N 0 0 425.554 4.646 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)c2c1 ZINC000044167632 557365234 /nfs/dbraw/zinc/36/52/34/557365234.db2.gz NXYBSTLOUGMLQP-UHFFFAOYSA-N 0 0 432.499 4.808 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102727494 557370352 /nfs/dbraw/zinc/37/03/52/557370352.db2.gz WQHCTEIBJMKBRV-ZHHPLPSFSA-N 0 0 440.455 4.771 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102735417 557372912 /nfs/dbraw/zinc/37/29/12/557372912.db2.gz OHEPDELVJWIOSI-IUOUCKIRSA-N 0 0 431.513 4.693 50 30 IJEARN CCCCCCCCNC(=O)c1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000102771964 557382022 /nfs/dbraw/zinc/38/20/22/557382022.db2.gz KFLRWRJBBQAQNK-UHFFFAOYSA-N 0 0 426.557 4.724 50 30 biogenic IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000102874602 557396505 /nfs/dbraw/zinc/39/65/05/557396505.db2.gz VYDNCOOIQQCEHC-AYWGPLOBSA-N 0 0 446.478 4.631 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000100439833 557403376 /nfs/dbraw/zinc/40/33/76/557403376.db2.gz FERMSYRMVBCJOY-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102882914 557408784 /nfs/dbraw/zinc/40/87/84/557408784.db2.gz BNKGMXORMSBJJE-BARGBQKOSA-N 0 0 425.912 4.503 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102930243 557414021 /nfs/dbraw/zinc/41/40/21/557414021.db2.gz HSYQGXQUIWRJOP-NXLSWJSLSA-N 0 0 442.515 4.836 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102930068 557414040 /nfs/dbraw/zinc/41/40/40/557414040.db2.gz KPMMIGRMHRKJBV-JBCNATCCSA-N 0 0 434.517 4.554 50 30 IJEARN CCCCCCCCC(=O)N(CCCOC)CC(=O)N(CCCC)Cc1cccn1C ZINC000102995675 557414869 /nfs/dbraw/zinc/41/48/69/557414869.db2.gz OSYQJEZHRMUCDE-UHFFFAOYSA-N 0 0 435.653 4.770 50 30 IJEARN N#CCSc1ccccc1NC(=O)CN1CCCCC[C@H]1C[C@@H](O)c1cccs1 ZINC000229428342 557832222 /nfs/dbraw/zinc/83/22/22/557832222.db2.gz PBBPPVVNHGVISJ-PKOBYXMFSA-N 0 0 429.611 4.671 50 30 IJEARN COc1cccc(NC(=NC(=S)Nc2ccc(C)cc2C)Nc2nc(C)cc(C)n2)c1 ZINC000001892627 562925242 /nfs/dbraw/zinc/92/52/42/562925242.db2.gz JICIEZOPVZILIS-UHFFFAOYSA-N 0 0 434.569 4.996 50 30 IJEARN Cc1cc2occ(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2cc1C ZINC000003379943 562935033 /nfs/dbraw/zinc/93/50/33/562935033.db2.gz ZWXYZZMGFFPDCZ-CYBMUJFWSA-N 0 0 436.533 4.832 50 30 aggregator IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000006089785 562946149 /nfs/dbraw/zinc/94/61/49/562946149.db2.gz HOEODLNKJVUQIM-JOCHJYFZSA-N 0 0 432.451 4.711 50 30 IJEARN COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 ZINC000006303476 562946678 /nfs/dbraw/zinc/94/66/78/562946678.db2.gz JGVPESMTQHNGMM-VGOFMYFVSA-N 0 0 448.471 4.836 50 30 IJEARN C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000009713935 562975824 /nfs/dbraw/zinc/97/58/24/562975824.db2.gz BSTMDNNRPNZLNZ-UHFFFAOYSA-N 0 0 449.572 4.540 50 30 IJEARN C=CC[C@H](c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1 ZINC000019851481 563023131 /nfs/dbraw/zinc/02/31/31/563023131.db2.gz IXAYVLIJFGSEAV-JOCHJYFZSA-N 0 0 431.939 4.963 50 30 IJEARN COc1cccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001009943 568651483 /nfs/dbraw/zinc/65/14/83/568651483.db2.gz WHTGMCUSFQBFFU-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000001055224 568654020 /nfs/dbraw/zinc/65/40/20/568654020.db2.gz SCUOTUULRVBKKE-GKXUUXLPSA-N 0 0 441.022 4.846 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C#N ZINC000001109379 568657949 /nfs/dbraw/zinc/65/79/49/568657949.db2.gz SCZGUECREFTXNV-UHFFFAOYSA-N 0 0 429.851 4.811 50 30 IJEARN N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCO3)sc1Nc1cccc(C(F)(F)F)c1 ZINC000001126006 568659373 /nfs/dbraw/zinc/65/93/73/568659373.db2.gz FWWBCPPKJHLNIR-UHFFFAOYSA-N 0 0 431.395 4.924 50 30 IJEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000001195124 568736331 /nfs/dbraw/zinc/73/63/31/568736331.db2.gz RHGFQBHCQIITIM-UHFFFAOYSA-N 0 0 445.610 4.562 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1OC ZINC000006015109 568740064 /nfs/dbraw/zinc/74/00/64/568740064.db2.gz QTGHAFIUQFMDJL-FQEVSTJZSA-N 0 0 429.900 4.592 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2F)nc2sc3c(c2c1=O)CCCC3 ZINC000003219194 568743125 /nfs/dbraw/zinc/74/31/25/568743125.db2.gz NOSNXRQDRHUXNF-UHFFFAOYSA-N 0 0 444.553 4.646 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2scc(-c3ccco3)c2c1=O ZINC000003253438 568744017 /nfs/dbraw/zinc/74/40/17/568744017.db2.gz PEFNCRTUVHHKPN-UHFFFAOYSA-N 0 0 437.546 4.943 50 30 IJEARN COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC ZINC000263585516 568758950 /nfs/dbraw/zinc/75/89/50/568758950.db2.gz JOGLPTTWXBWTKD-QJVAEYLJSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN Cc1cc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)n2c3ccccc3nc2c1C#N ZINC000025678323 568774925 /nfs/dbraw/zinc/77/49/25/568774925.db2.gz YLUTZIPHDIFFHM-UHFFFAOYSA-N 0 0 445.526 4.783 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O ZINC000013893717 568824330 /nfs/dbraw/zinc/82/43/30/568824330.db2.gz OZCLWAMFWADOPP-LDADJPATSA-N 0 0 428.307 4.698 50 30 IJEARN C=CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 ZINC000015229564 568828250 /nfs/dbraw/zinc/82/82/50/568828250.db2.gz SMOPAQAZIVTWMS-UHFFFAOYSA-N 0 0 439.364 4.867 50 30 IJEARN C=CCN1C(=O)C(=Cc2ccc(OC)cc2)N=C1SCC(=O)c1ccc(Cl)cc1 ZINC000000948006 568832641 /nfs/dbraw/zinc/83/26/41/568832641.db2.gz QRPAOEBOESPVSE-CPNJWEJPSA-N 0 0 426.925 4.690 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3[N+](=O)[O-])c3ccccc23)SC1=S ZINC000001160093 568832896 /nfs/dbraw/zinc/83/28/96/568832896.db2.gz QVANCSIMFNFTSA-NDENLUEZSA-N 0 0 435.530 4.985 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1O ZINC000001061919 568832997 /nfs/dbraw/zinc/83/29/97/568832997.db2.gz GIHZJCOXLIEYFA-UHFFFAOYSA-N 0 0 434.443 4.586 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc3ccccc3c2)C1=O ZINC000001131282 568833242 /nfs/dbraw/zinc/83/32/42/568833242.db2.gz XVEXUUGCUPHNRD-HSZRJFAPSA-N 0 0 436.305 4.596 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C1=O ZINC000001150660 568833246 /nfs/dbraw/zinc/83/32/46/568833246.db2.gz BAVIPSDRFBXEAC-JASJWYONSA-N 0 0 438.343 4.695 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccc(Cl)c1 ZINC000002443823 568835969 /nfs/dbraw/zinc/83/59/69/568835969.db2.gz PTUGSFXABPLKQI-UHFFFAOYSA-N 0 0 428.945 4.914 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000001118850 568836626 /nfs/dbraw/zinc/83/66/26/568836626.db2.gz SZVOKPVZESUCHC-NZQKXSOJSA-N 0 0 445.471 4.829 50 30 IJEARN CCOC(=O)C1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000212202826 568862303 /nfs/dbraw/zinc/86/23/03/568862303.db2.gz GJQUNXDSRNLPMS-BEQMOXJMSA-N 0 0 436.420 4.512 50 30 IJEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001833443 568916257 /nfs/dbraw/zinc/91/62/57/568916257.db2.gz DWABTMWPGBUNIW-IPQBESIJSA-N 0 0 429.517 4.595 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3sc4ccccc4n13)CCCCC2 ZINC000001895129 568917655 /nfs/dbraw/zinc/91/76/55/568917655.db2.gz AXZXMQQTKHTMFB-UHFFFAOYSA-N 0 0 439.591 4.877 50 30 IJEARN O=[N+]([O-])c1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000006473844 568920009 /nfs/dbraw/zinc/92/00/09/568920009.db2.gz YHZNZQVOZOVOAI-HZHRSRAPSA-N 0 0 426.440 4.713 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000006489667 568923362 /nfs/dbraw/zinc/92/33/62/568923362.db2.gz MAYCCHIMZJSKTQ-YBEGLDIGSA-N 0 0 430.869 4.792 50 30 IJEARN CC(=O)Nc1ccc(/N=C/c2c(=O)n3ccccc3nc2Nc2cccc(Cl)c2)cc1 ZINC000027024472 568939265 /nfs/dbraw/zinc/93/92/65/568939265.db2.gz MATWCWSEXQJNPJ-AFUMVMLFSA-N 0 0 431.883 4.801 50 30 IJEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627682 569126329 /nfs/dbraw/zinc/12/63/29/569126329.db2.gz BIHSCBBIEUYMDP-QGZVFWFLSA-N 0 0 436.537 4.561 50 30 IJEARN CCC(CC)N(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)[C@H]1CCCc2cccnc21 ZINC000170617608 569146839 /nfs/dbraw/zinc/14/68/39/569146839.db2.gz LYKZOKDJWUQUJM-QHCPKHFHSA-N 0 0 444.583 4.640 50 30 IJEARN CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009996222 569151377 /nfs/dbraw/zinc/15/13/77/569151377.db2.gz XIIBOWPOOANKKL-LBPRGKRZSA-N 0 0 443.623 4.722 50 30 IJEARN O=C1/C(=N/c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000008816246 569155279 /nfs/dbraw/zinc/15/52/79/569155279.db2.gz WZUMMPSFQUZBGL-SOYKGTTHSA-N 0 0 430.939 4.587 50 30 IJEARN N#Cc1c2c(sc1NC(=O)[C@@H](Sc1ncnc3[nH]cnc31)c1ccccc1)CCCC2 ZINC000013572751 569155669 /nfs/dbraw/zinc/15/56/69/569155669.db2.gz DZZHSGPKSHXHAG-SFHVURJKSA-N 0 0 446.561 4.637 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1OC ZINC000016960103 569168098 /nfs/dbraw/zinc/16/80/98/569168098.db2.gz CUMYZJMBWLEPGE-OAQYLSRUSA-N 0 0 436.899 4.638 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000002098655 569179444 /nfs/dbraw/zinc/17/94/44/569179444.db2.gz LMFTUCGSCRFBMF-CSNXJAGESA-N 0 0 428.440 4.939 50 30 biogenic IJEARN Cc1sc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(C#N)c1C ZINC000002181077 569190342 /nfs/dbraw/zinc/19/03/42/569190342.db2.gz UYTUMVXMCBIKBL-UHFFFAOYSA-N 0 0 446.561 4.610 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1cccc(C(C)=O)c1 ZINC000252596562 569193255 /nfs/dbraw/zinc/19/32/55/569193255.db2.gz CKNKJUCLEBEBPH-IBGZPJMESA-N 0 0 443.956 4.831 50 30 IJEARN CCCCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000252614485 569197594 /nfs/dbraw/zinc/19/75/94/569197594.db2.gz JKEIKAMDNMZAHT-YTGHUJMRSA-N 0 0 443.598 4.809 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252624395 569202816 /nfs/dbraw/zinc/20/28/16/569202816.db2.gz PNFZODLOGOLONL-QGZVFWFLSA-N 0 0 435.471 4.994 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)SC1=Nc1c(C)cc(C)cc1C ZINC000252626609 569203416 /nfs/dbraw/zinc/20/34/16/569203416.db2.gz RCAUWMUENXYAIX-IBGZPJMESA-N 0 0 425.529 4.897 50 30 IJEARN CN(C)c1ccc(C=NN2C(=N)N(c3ccccc3)C(=S)C2=Nc2ccccc2)cc1 ZINC000252629388 569203969 /nfs/dbraw/zinc/20/39/69/569203969.db2.gz UEVBPCKRRODYTM-UHFFFAOYSA-N 0 0 426.549 4.901 50 30 IJEARN Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@@H]2c2cnn(-c3ccccc3)n2)cc1C ZINC000002278664 569218041 /nfs/dbraw/zinc/21/80/41/569218041.db2.gz GCPJFEMNIXOLSF-FTJBHMTQSA-N 0 0 425.488 4.786 50 30 IJEARN CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCc1ccccc1 ZINC000002284663 569263745 /nfs/dbraw/zinc/26/37/45/569263745.db2.gz OISMIJBIXSBLKV-QFIPXVFZSA-N 0 0 443.595 4.714 50 30 IJEARN CC[C@@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002293064 569268239 /nfs/dbraw/zinc/26/82/39/569268239.db2.gz ZBNDZCYGCUNHBX-VLIAUNLRSA-N 0 0 435.549 4.538 50 30 IJEARN COc1ccc(Br)cc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1ccccc1C ZINC000002337412 569274924 /nfs/dbraw/zinc/27/49/24/569274924.db2.gz IBLXEBSDQBINCG-GJDMJJKCSA-N 0 0 446.370 4.620 50 30 IJEARN CCOC(=O)c1c2cc(OCC#N)c(Br)cc2oc1-c1ccc(OC)cc1 ZINC000002339300 569275050 /nfs/dbraw/zinc/27/50/50/569275050.db2.gz GYNHCMDDAVKWPO-UHFFFAOYSA-N 0 0 430.254 4.950 50 30 IJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc32)c1 ZINC000002384793 569294271 /nfs/dbraw/zinc/29/42/71/569294271.db2.gz GQQINXOMELJGBJ-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccco1)C[C@@H]3C(F)(F)F)CCC2 ZINC000009435899 569296320 /nfs/dbraw/zinc/29/63/20/569296320.db2.gz ZKBOFHSGZZJHMX-XJKSGUPXSA-N 0 0 447.442 4.811 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000002396659 569298385 /nfs/dbraw/zinc/29/83/85/569298385.db2.gz GURQPUYBCLXJPJ-UHFFFAOYSA-N 0 0 445.523 4.585 50 30 IJEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 ZINC000002402051 569299667 /nfs/dbraw/zinc/29/96/67/569299667.db2.gz SYRCJRUMFRZCNJ-WOJGMQOQSA-N 0 0 448.529 4.700 50 30 IJEARN CCc1noc(NC(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)c1Br ZINC000328599291 569318136 /nfs/dbraw/zinc/31/81/36/569318136.db2.gz RIGXNQCSOHWZMR-UHFFFAOYSA-N 0 0 429.196 4.840 50 30 IJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 ZINC000019681432 569326269 /nfs/dbraw/zinc/32/62/69/569326269.db2.gz IHHAYWRDKPQOOM-UHFFFAOYSA-N 0 0 443.532 4.518 50 30 IJEARN CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000019820560 569330095 /nfs/dbraw/zinc/33/00/95/569330095.db2.gz DODKMGWTJQIQSW-UHFFFAOYSA-N 0 0 439.947 4.856 50 30 IJEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000020035481 569332571 /nfs/dbraw/zinc/33/25/71/569332571.db2.gz HTMZVCNBRWXMST-UHFFFAOYSA-N 0 0 447.874 4.829 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CCCC2=N3)c1 ZINC000020327863 569360662 /nfs/dbraw/zinc/36/06/62/569360662.db2.gz NDBSMNJJRJHRQV-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)ccc1OCC#N ZINC000096401240 569400476 /nfs/dbraw/zinc/40/04/76/569400476.db2.gz ZIKPFVMAAKLKOE-LICLKQGHSA-N 0 0 433.411 4.699 50 30 IJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000096451888 569400826 /nfs/dbraw/zinc/40/08/26/569400826.db2.gz SXENBFICLZFMFM-CDIAOGBUSA-N 0 0 441.483 4.886 50 30 IJEARN COc1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)cc3)o2)c([N+](=O)[O-])c1 ZINC000096767044 569402374 /nfs/dbraw/zinc/40/23/74/569402374.db2.gz KXGQBQGGVCALBB-YFHOEESVSA-N 0 0 434.448 4.596 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 ZINC000002618936 569410510 /nfs/dbraw/zinc/41/05/10/569410510.db2.gz MGFMGPDTWSLBAA-OAQYLSRUSA-N 0 0 431.993 4.860 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c1C ZINC000002625510 569411670 /nfs/dbraw/zinc/41/16/70/569411670.db2.gz UUBVACVBVGUGFV-UHFFFAOYSA-N 0 0 431.359 4.814 50 30 IJEARN N#Cc1ccc(OCCOC(=O)c2ccccc2SCCOc2ccc(C#N)cc2)cc1 ZINC000002631790 569412413 /nfs/dbraw/zinc/41/24/13/569412413.db2.gz YKCNZDQZJNZRJK-UHFFFAOYSA-N 0 0 444.512 4.837 50 30 IJEARN Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)c1 ZINC000002635896 569412983 /nfs/dbraw/zinc/41/29/83/569412983.db2.gz ZUJQYPLLJZISPN-UHFFFAOYSA-N 0 0 440.528 4.605 50 30 IJEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1C1CCCCC1 ZINC000002664242 569416335 /nfs/dbraw/zinc/41/63/35/569416335.db2.gz DPJFZWNLYJQQCU-UHFFFAOYSA-N 0 0 430.574 4.608 50 30 IJEARN N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 ZINC000002747403 569420033 /nfs/dbraw/zinc/42/00/33/569420033.db2.gz DYLILZRRPQVUJY-UHFFFAOYSA-N 0 0 438.578 4.668 50 30 IJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCn3cc(Br)cn3)sc2C1 ZINC000002791195 569421610 /nfs/dbraw/zinc/42/16/10/569421610.db2.gz CIXCBMXPXLZNRZ-LBPRGKRZSA-N 0 0 435.391 4.759 50 30 IJEARN Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1[N+](=O)[O-] ZINC000002794330 569422110 /nfs/dbraw/zinc/42/21/10/569422110.db2.gz QGFOIWTVYDINJW-ZDUSSCGKSA-N 0 0 449.536 4.767 50 30 IJEARN COc1ccc(/C=N/OC(=O)COc2cccc(C)c2C)cc1COc1ccc(F)cc1 ZINC000002814090 569423063 /nfs/dbraw/zinc/42/30/63/569423063.db2.gz CXGJVVUAPNZMMB-MZJWZYIUSA-N 0 0 437.467 4.986 50 30 IJEARN CCOC(=O)c1cc(C#N)c(Sc2nnc(SCC3CC3)s2)nc1C(F)(F)F ZINC000003129621 569440519 /nfs/dbraw/zinc/44/05/19/569440519.db2.gz XLZRHBSPEMGBPZ-UHFFFAOYSA-N 0 0 446.501 4.654 50 30 IJEARN Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003332106 569446505 /nfs/dbraw/zinc/44/65/05/569446505.db2.gz NGVJHZSPORXIEW-UHFFFAOYSA-N 0 0 433.518 4.918 50 30 IJEARN Cc1cc(Br)c(OCc2ccc(C(=O)OCC#N)cc2)c(Br)c1 ZINC000003370969 569448513 /nfs/dbraw/zinc/44/85/13/569448513.db2.gz WSWUOQMILALJLG-UHFFFAOYSA-N 0 0 439.103 4.779 50 30 IJEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 ZINC000003445560 569451397 /nfs/dbraw/zinc/45/13/97/569451397.db2.gz DRPAUPHSUHXVRD-KRWDZBQOSA-N 0 0 440.528 4.685 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 ZINC000003479628 569452274 /nfs/dbraw/zinc/45/22/74/569452274.db2.gz GGVCDBODHRNZLM-UHFFFAOYSA-N 0 0 434.517 4.523 50 30 IJEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccccc2)c1=O ZINC000003629901 569455264 /nfs/dbraw/zinc/45/52/64/569455264.db2.gz ZARCALWLHSPAIZ-UHFFFAOYSA-N 0 0 438.559 4.592 50 30 IJEARN N#Cc1ccc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nc1 ZINC000058614894 569456498 /nfs/dbraw/zinc/45/64/98/569456498.db2.gz NIEPDFIHXCBADL-UHFFFAOYSA-N 0 0 438.310 4.767 50 30 IJEARN COc1cccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000066437735 569462169 /nfs/dbraw/zinc/46/21/69/569462169.db2.gz AEXNCULZSOIFPL-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000038651760 569465661 /nfs/dbraw/zinc/46/56/61/569465661.db2.gz GOUSBCMBBCAJCQ-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN O=S(=O)(/N=C(/NC(=S)Nc1cccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000008809424 569476554 /nfs/dbraw/zinc/47/65/54/569476554.db2.gz VHRQWJBTIVLRRD-UHFFFAOYSA-N 0 0 445.569 4.962 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008817167 569476866 /nfs/dbraw/zinc/47/68/66/569476866.db2.gz NRIGNJOAUNUTKN-FQEVSTJZSA-N 0 0 434.517 4.860 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008817566 569476894 /nfs/dbraw/zinc/47/68/94/569476894.db2.gz ZLXYUANNZUCZBR-XMMPIXPASA-N 0 0 442.515 4.992 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 ZINC000008845989 569478920 /nfs/dbraw/zinc/47/89/20/569478920.db2.gz KCYVQNJVRCPHOS-QHCPKHFHSA-N 0 0 442.446 4.950 50 30 IJEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(Cl)cc1Cl ZINC000008872001 569480855 /nfs/dbraw/zinc/48/08/55/569480855.db2.gz ZJGNSTBZRLNYRZ-JFLMPSFJSA-N 0 0 448.402 4.995 50 30 IJEARN Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)cc1 ZINC000008896410 569483915 /nfs/dbraw/zinc/48/39/15/569483915.db2.gz RDXNGMCDVRJRLY-UHFFFAOYSA-N 0 0 427.580 4.743 50 30 IJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cccc(OC)c2OC)C3=O)cc1 ZINC000008917786 569486116 /nfs/dbraw/zinc/48/61/16/569486116.db2.gz DFVHOBQNRCKDCL-CFRMEGHHSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996614 569495791 /nfs/dbraw/zinc/49/57/91/569495791.db2.gz SPZKYQHXVIQTHY-JOCHJYFZSA-N 0 0 432.476 4.862 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009086005 569500603 /nfs/dbraw/zinc/50/06/03/569500603.db2.gz QVKUWDYRIDDHJX-JOCHJYFZSA-N 0 0 448.906 4.912 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009089298 569500942 /nfs/dbraw/zinc/50/09/42/569500942.db2.gz WKERLKZOKAXRAU-HXUWFJFHSA-N 0 0 449.304 4.935 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009123889 569504202 /nfs/dbraw/zinc/50/42/02/569504202.db2.gz ASYVWZHNIDIDPJ-QMHKHESXSA-N 0 0 429.472 4.690 50 30 IJEARN COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)NC1(C#N)CCCC1 ZINC000009126704 569504985 /nfs/dbraw/zinc/50/49/85/569504985.db2.gz XIGLFYDBGHUNQO-UHFFFAOYSA-N 0 0 432.549 4.593 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176064 569509688 /nfs/dbraw/zinc/50/96/88/569509688.db2.gz FAARKKYYBRXDSR-IBGZPJMESA-N 0 0 438.480 4.691 50 30 IJEARN C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C#N ZINC000009256741 569516791 /nfs/dbraw/zinc/51/67/91/569516791.db2.gz LEYRGHDWZOYXKM-AWEZNQCLSA-N 0 0 435.534 4.639 50 30 IJEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc32)cc1OC ZINC000009380220 569527916 /nfs/dbraw/zinc/52/79/16/569527916.db2.gz QIOQGXIHSVLWFB-YGBOHAQESA-N 0 0 433.533 4.711 50 30 IJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1C#N ZINC000009412599 569531591 /nfs/dbraw/zinc/53/15/91/569531591.db2.gz IFANWPXCHTYSSO-UHFFFAOYSA-N 0 0 448.577 4.602 50 30 IJEARN N#Cc1c(SCCCC(=O)Nc2nccs2)nc2c(c1C(F)(F)F)CCCC2 ZINC000009422543 569532877 /nfs/dbraw/zinc/53/28/77/569532877.db2.gz YOOZMMFCTSHJJP-UHFFFAOYSA-N 0 0 426.489 4.818 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009428360 569533579 /nfs/dbraw/zinc/53/35/79/569533579.db2.gz AGMJLYBNJRVKDM-LJQANCHMSA-N 0 0 438.823 4.620 50 30 IJEARN N#Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2 ZINC000009440814 569535257 /nfs/dbraw/zinc/53/52/57/569535257.db2.gz PJKIRWKOVCKKKD-UHFFFAOYSA-N 0 0 434.930 4.577 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000009461053 569537003 /nfs/dbraw/zinc/53/70/03/569537003.db2.gz ZEVOTYGAXOGAQW-HSZRJFAPSA-N 0 0 428.488 4.997 50 30 IJEARN COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000009465857 569538084 /nfs/dbraw/zinc/53/80/84/569538084.db2.gz MBBUGILIGJNBMP-NRFANRHFSA-N 0 0 437.839 4.887 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009508019 569542189 /nfs/dbraw/zinc/54/21/89/569542189.db2.gz DMLYNVUCZZEVEG-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000009508060 569542216 /nfs/dbraw/zinc/54/22/16/569542216.db2.gz DYVVLZVNJMFWTG-UHFFFAOYSA-N 0 0 444.969 4.517 50 30 IJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000009524323 569544468 /nfs/dbraw/zinc/54/44/68/569544468.db2.gz JCNFOEOLWIRNMR-LJQANCHMSA-N 0 0 438.597 4.539 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524327 569544488 /nfs/dbraw/zinc/54/44/88/569544488.db2.gz OHWQMJYNIWKMCR-GOSISDBHSA-N 0 0 438.597 4.537 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 ZINC000009587636 569549768 /nfs/dbraw/zinc/54/97/68/569549768.db2.gz DTORMUJPZPDSPD-UHFFFAOYSA-N 0 0 449.536 4.796 50 30 IJEARN N#CCCn1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc21 ZINC000009669775 569558166 /nfs/dbraw/zinc/55/81/66/569558166.db2.gz ALPQSDLAIACIEF-UHFFFAOYSA-N 0 0 428.521 4.518 50 30 IJEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)c1OC ZINC000009731738 569564658 /nfs/dbraw/zinc/56/46/58/569564658.db2.gz JFSDDHIISZZOII-FQEVSTJZSA-N 0 0 436.899 4.638 50 30 IJEARN COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)c1 ZINC000009767653 569566943 /nfs/dbraw/zinc/56/69/43/569566943.db2.gz HSMRCEZRORECDW-UHFFFAOYSA-N 0 0 441.516 4.545 50 30 IJEARN N#Cc1cccc(C(=O)N(CCn2cccn2)c2nc3c(cccc3C(F)(F)F)s2)c1 ZINC000077177558 569585860 /nfs/dbraw/zinc/58/58/60/569585860.db2.gz NUILQHZPCGPHIS-UHFFFAOYSA-N 0 0 441.438 4.730 50 30 IJEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(c2ccccc2)CC1 ZINC000008614912 132288710 /nfs/dbraw/zinc/28/87/10/132288710.db2.gz RIFWDMBUXWFRHG-UHFFFAOYSA-N 0 0 426.476 4.712 50 30 IJEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)c1 ZINC000033088226 518333203 /nfs/dbraw/zinc/33/32/03/518333203.db2.gz WFTMHNRREFUOFH-GOSISDBHSA-N 0 0 428.517 4.585 50 30 IJEARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000012364934 518594434 /nfs/dbraw/zinc/59/44/34/518594434.db2.gz MSPDTUAHYIXVPH-BDTNDASRSA-N 0 0 426.476 4.737 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)Cc1cccs1 ZINC000035765543 518745021 /nfs/dbraw/zinc/74/50/21/518745021.db2.gz QHHBFQLMUGGEAW-UHFFFAOYSA-N 0 0 440.540 4.575 50 30 IJEARN C=CCN1C(=O)/C(=C/c2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)SC1=S ZINC000012891611 518828843 /nfs/dbraw/zinc/82/88/43/518828843.db2.gz WDESEKLWIQUQPX-YVLHZVERSA-N 0 0 429.592 4.832 50 30 IJEARN C=CCN1c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271909 518873869 /nfs/dbraw/zinc/87/38/69/518873869.db2.gz BAQMCSBBYIQALR-UHFFFAOYSA-N 0 0 438.936 4.632 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3ccc(F)cc3F)cc2-c2ccccc2S1(=O)=O ZINC000033271930 518875905 /nfs/dbraw/zinc/87/59/05/518875905.db2.gz LCSQLWYFLYVORD-UHFFFAOYSA-N 0 0 426.444 4.579 50 30 IJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2OC)C(=O)c2ccc(C)cc2)cc1 ZINC000037557232 518901181 /nfs/dbraw/zinc/90/11/81/518901181.db2.gz DOPRVUPIYGWZLA-UHFFFAOYSA-N 0 0 428.532 4.695 50 30 IJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2cccc(OC)c2)c1 ZINC000037600727 518902050 /nfs/dbraw/zinc/90/20/50/518902050.db2.gz JCDZHIWRWAJTGY-UHFFFAOYSA-N 0 0 432.495 4.526 50 30 IJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CCCC1)CC2 ZINC000037603046 518916382 /nfs/dbraw/zinc/91/63/82/518916382.db2.gz BMMZJMGPVRBWAJ-CLJLJLNGSA-N 0 0 446.591 4.811 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OCC ZINC000021725611 519048883 /nfs/dbraw/zinc/04/88/83/519048883.db2.gz YOBVABCLCUHUJH-MRXNPFEDSA-N 0 0 446.532 4.920 50 30 IJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)csc21 ZINC000064656716 519072890 /nfs/dbraw/zinc/07/28/90/519072890.db2.gz HNUPJQCIZMCBKL-SFHVURJKSA-N 0 0 439.558 4.928 50 30 IJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000034693750 519156283 /nfs/dbraw/zinc/15/62/83/519156283.db2.gz FOAZQCSSDCRZDV-UHFFFAOYSA-N 0 0 448.954 4.534 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)c1ccc(F)c(F)c1 ZINC000021121738 519190837 /nfs/dbraw/zinc/19/08/37/519190837.db2.gz DZSIRFCKGIYBNZ-ZDUSSCGKSA-N 0 0 433.455 4.824 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1 ZINC000009263198 519217289 /nfs/dbraw/zinc/21/72/89/519217289.db2.gz BGFBDRTZVDTOEP-UHFFFAOYSA-N 0 0 426.448 4.886 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(C)cc1 ZINC000002450972 519219178 /nfs/dbraw/zinc/21/91/78/519219178.db2.gz PRHSZGBAPCLMKE-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000009512888 519249790 /nfs/dbraw/zinc/24/97/90/519249790.db2.gz XZBCEHMBRQPLAO-LAUBAEHRSA-N 0 0 448.592 4.814 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000013117223 519253148 /nfs/dbraw/zinc/25/31/48/519253148.db2.gz QELPYBVBDBHTLZ-YCRPNKLZSA-N 0 0 446.532 4.821 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccccc3OC)nc21 ZINC000009667793 519263585 /nfs/dbraw/zinc/26/35/85/519263585.db2.gz YYZUYIGVGMTGAU-LJQANCHMSA-N 0 0 433.537 4.684 50 30 IJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013571358 519733491 /nfs/dbraw/zinc/73/34/91/519733491.db2.gz ILCDCZXGTJBDDB-GAJHUEQPSA-N 0 0 429.476 4.605 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000009716370 519829012 /nfs/dbraw/zinc/82/90/12/519829012.db2.gz QNYYGOWRIXGDET-QFIPXVFZSA-N 0 0 426.973 4.885 50 30 IJEARN CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1OC ZINC000100894375 520063254 /nfs/dbraw/zinc/06/32/54/520063254.db2.gz FAISZUZGHWVGKY-XLNRJJMWSA-N 0 0 449.576 4.724 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000009046304 520330972 /nfs/dbraw/zinc/33/09/72/520330972.db2.gz GAHZMYRYLSJDMJ-HSZRJFAPSA-N 0 0 446.478 4.788 50 30 IJEARN CCOC(=O)C1=C(Nc2cc(C)cc(C)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000036301480 520531589 /nfs/dbraw/zinc/53/15/89/520531589.db2.gz VFTMXAXYELCXBF-XDHOZWIPSA-N 0 0 425.506 4.561 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000035152125 520533942 /nfs/dbraw/zinc/53/39/42/520533942.db2.gz BWIFTZZNFKCPRX-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036258482 520534054 /nfs/dbraw/zinc/53/40/54/520534054.db2.gz HKARGIIKVMRQLQ-LDADJPATSA-N 0 0 443.908 4.655 50 30 IJEARN CC1(C)Cc2c(C#N)c(OCC(=O)Nc3cccc(Cl)c3)nc(-c3ccco3)c2CO1 ZINC000012321247 520575433 /nfs/dbraw/zinc/57/54/33/520575433.db2.gz RBBXTEYNIYHTIQ-UHFFFAOYSA-N 0 0 437.883 4.735 50 30 IJEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 ZINC000019645661 520793020 /nfs/dbraw/zinc/79/30/20/520793020.db2.gz FBOMASOLOGTKGD-HXUWFJFHSA-N 0 0 447.348 4.569 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019774730 520819165 /nfs/dbraw/zinc/81/91/65/520819165.db2.gz AFBUHMKKTFNWOL-OAQYLSRUSA-N 0 0 429.900 4.522 50 30 IJEARN CCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1OC ZINC000013758210 520849205 /nfs/dbraw/zinc/84/92/05/520849205.db2.gz ANDYFUHZNSOKKA-YVLHZVERSA-N 0 0 433.327 4.748 50 30 IJEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000013661748 520860182 /nfs/dbraw/zinc/86/01/82/520860182.db2.gz WQQNRQMMYAWPLF-YQMDHOPXSA-N 0 0 431.945 4.637 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(F)F)cc1 ZINC000020606200 520922142 /nfs/dbraw/zinc/92/21/42/520922142.db2.gz VXPUTINUTKUPIN-OAQYLSRUSA-N 0 0 428.479 4.685 50 30 IJEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850790 520979036 /nfs/dbraw/zinc/97/90/36/520979036.db2.gz HBDNVSXGTFTVPP-FQEVSTJZSA-N 0 0 442.585 4.846 50 30 IJEARN CCOc1ccc(NC(=NC(=O)COc2ccc(CC)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000009427322 521029750 /nfs/dbraw/zinc/02/97/50/521029750.db2.gz IQTOCFQPDWFAAQ-UHFFFAOYSA-N 0 0 447.539 4.540 50 30 IJEARN CCOc1ccc(NC(=O)c2ccc(NC(=O)/C=C/C(=O)c3ccc(F)cc3)cc2)cc1 ZINC000012565608 521116449 /nfs/dbraw/zinc/11/64/49/521116449.db2.gz CEPDQFVRPNBMJB-FOCLMDBBSA-N 0 0 432.451 4.854 50 30 IJEARN CCOC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccccc1 ZINC000009465413 521349808 /nfs/dbraw/zinc/34/98/08/521349808.db2.gz ZBPYCSQAPDWGIA-IQXSCUCBSA-N 0 0 428.532 4.743 50 30 IJEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000064874226 521590483 /nfs/dbraw/zinc/59/04/83/521590483.db2.gz LTHDHYGPINJZDV-QHCPKHFHSA-N 0 0 428.492 4.556 50 30 IJEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc3c(c2)CCC3)o1 ZINC000036611465 521792238 /nfs/dbraw/zinc/79/22/38/521792238.db2.gz IHTUMOQNOTVFPF-BHGWPJFGSA-N 0 0 436.459 4.952 50 30 IJEARN CCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000036611489 521799117 /nfs/dbraw/zinc/79/91/17/521799117.db2.gz NYPPLFSITSXILH-DNTJNYDQSA-N 0 0 441.738 4.860 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(C)c1C ZINC000032973648 521849651 /nfs/dbraw/zinc/84/96/51/521849651.db2.gz ZDZVAHIIQLQQPZ-UHFFFAOYSA-N 0 0 437.975 4.693 50 30 IJEARN CCc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575826 521849925 /nfs/dbraw/zinc/84/99/25/521849925.db2.gz YTEYLGKMSLAACG-MOSHPQCFSA-N 0 0 442.537 4.936 50 30 IJEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N[C@@H](C)CC12CC3CC(CC(C3)C1)C2 ZINC000065302154 523267997 /nfs/dbraw/zinc/26/79/97/523267997.db2.gz GGHIWBYTWBOHCR-SELVFMLMSA-N 0 0 427.589 4.774 50 30 IJEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O ZINC000263586712 523361340 /nfs/dbraw/zinc/36/13/40/523361340.db2.gz XCMQUERMTMMCBA-BRLDDBHUSA-N 0 0 429.428 4.507 50 30 biogenic IJEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(c3ccc(OC)cc3)C4)C2=O)cc1 ZINC000009304985 523421097 /nfs/dbraw/zinc/42/10/97/523421097.db2.gz LELLCJBEQBXMBZ-FMCGGJTJSA-N 0 0 429.472 4.985 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1 ZINC000032943133 523547610 /nfs/dbraw/zinc/54/76/10/523547610.db2.gz VUJPPKGTQULDKW-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2OC)c1C ZINC000032973323 523635043 /nfs/dbraw/zinc/63/50/43/523635043.db2.gz BTXSMLBRELUWDP-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(F)c2)c1C ZINC000032973410 523635135 /nfs/dbraw/zinc/63/51/35/523635135.db2.gz FJLCOZRXBGINJI-UHFFFAOYSA-N 0 0 439.510 4.547 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br ZINC000013482317 523665558 /nfs/dbraw/zinc/66/55/58/523665558.db2.gz COGCFMUGYKGCBL-FOPRYUNUSA-N 0 0 441.325 4.680 50 30 IJEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000100262210 523707288 /nfs/dbraw/zinc/70/72/88/523707288.db2.gz LVIZQIQQGJMMIR-OCDBCJEZSA-N 0 0 441.862 4.949 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000009358969 523793268 /nfs/dbraw/zinc/79/32/68/523793268.db2.gz FEWWOBAIDLBNQK-QHCPKHFHSA-N 0 0 437.536 4.563 50 30 IJEARN CN(C)C=NC(=O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000012861396 523967418 /nfs/dbraw/zinc/96/74/18/523967418.db2.gz QLALCRQREVPKHS-SYOQMXFQSA-N 0 0 449.348 4.929 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/OCc3ccc(Cl)cc3)C2=O)cc1 ZINC000012952054 524022141 /nfs/dbraw/zinc/02/21/41/524022141.db2.gz UJLXCCYALPRPQB-VXYCCBPDSA-N 0 0 448.906 4.817 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102926332 524052048 /nfs/dbraw/zinc/05/20/48/524052048.db2.gz UUXFFVGFXUDSBZ-NXLSWJSLSA-N 0 0 442.515 4.583 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000009086131 524052690 /nfs/dbraw/zinc/05/26/90/524052690.db2.gz SXWMAAGMEREZFE-QHCPKHFHSA-N 0 0 437.536 4.569 50 30 IJEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c([N+](=O)[O-])c1 ZINC000033011159 524507681 /nfs/dbraw/zinc/50/76/81/524507681.db2.gz VYFAVKYYZRUCEG-UHFFFAOYSA-N 0 0 434.477 4.576 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000013319798 524744589 /nfs/dbraw/zinc/74/45/89/524744589.db2.gz OQPONTFTZQZSGR-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1cccc2c(C)cc3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)n3c12 ZINC000011907897 524930251 /nfs/dbraw/zinc/93/02/51/524930251.db2.gz YJRFUGKJLPLZBN-UHFFFAOYSA-N 0 0 433.562 4.652 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102771255 524973903 /nfs/dbraw/zinc/97/39/03/524973903.db2.gz JBVYEZXSXVCQOM-CTVAMRBASA-N 0 0 449.890 4.878 50 30 IJEARN Cc1cccc2sc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c(Cl)c21 ZINC000012730889 524998318 /nfs/dbraw/zinc/99/83/18/524998318.db2.gz CLLGPMGWLYLUSA-UHFFFAOYSA-N 0 0 447.969 4.586 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000013519256 525228195 /nfs/dbraw/zinc/22/81/95/525228195.db2.gz RLLVVEPPUYDGQZ-RDJZCZTQSA-N 0 0 445.437 4.727 50 30 IJEARN Cc1cc(OCCCC(=O)C=C2NCCc3cc4c(cc32)OCCCO4)ccc1Cl ZINC000013576567 525368903 /nfs/dbraw/zinc/36/89/03/525368903.db2.gz DJOZPAPBKOGIOG-HMAPJEAMSA-N 0 0 427.928 4.725 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1 ZINC000021660444 525401557 /nfs/dbraw/zinc/40/15/57/525401557.db2.gz FDZDZKXLGGKUBH-WAIKUNEKSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000013609479 525686459 /nfs/dbraw/zinc/68/64/59/525686459.db2.gz ALKYLTWKUFKMKJ-KKMKTNMSSA-N 0 0 444.926 4.948 50 30 IJEARN Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)CN4CCOCC4)sc3C(C)(C)C2)o1 ZINC000012588268 525952832 /nfs/dbraw/zinc/95/28/32/525952832.db2.gz UNMRUEDTPSQZDL-FNORWQNLSA-N 0 0 437.565 4.570 50 30 IJEARN C[C@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000012603043 526007018 /nfs/dbraw/zinc/00/70/18/526007018.db2.gz RRLMAVYXSWVSNS-ZDUSSCGKSA-N 0 0 427.327 4.626 50 30 IJEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000034895405 526240744 /nfs/dbraw/zinc/24/07/44/526240744.db2.gz WQPKITSKVGYYQI-ZNZIZOMTSA-N 0 0 430.511 4.983 50 30 IJEARN N#Cc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068575389 526657936 /nfs/dbraw/zinc/65/79/36/526657936.db2.gz UCBAEDRAWWUKQG-SECBINFHSA-N 0 0 430.173 4.532 50 30 IJEARN Cc1nc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C#N)c(C)c1Cl ZINC000012372244 527008912 /nfs/dbraw/zinc/00/89/12/527008912.db2.gz OHODLFMMSZYIIQ-UHFFFAOYSA-N 0 0 425.941 4.615 50 30 IJEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1Cc1ccc(O)cc1 ZINC000012372046 527018753 /nfs/dbraw/zinc/01/87/53/527018753.db2.gz MOBYTGDQEHMFRW-UHFFFAOYSA-N 0 0 438.578 4.557 50 30 IJEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1ccc(-c2nccs2)cc1 ZINC000218547901 527138065 /nfs/dbraw/zinc/13/80/65/527138065.db2.gz QLRDMLUTHVEZPX-UHFFFAOYSA-N 0 0 430.558 4.646 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(F)cc1F ZINC000020575622 527139531 /nfs/dbraw/zinc/13/95/31/527139531.db2.gz TWMZEXPSQTZHIJ-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NC1CCCCC1 ZINC000009518606 527587405 /nfs/dbraw/zinc/58/74/05/527587405.db2.gz DDUGWHRQUWAYLU-UHFFFAOYSA-N 0 0 442.463 4.975 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000000624428 555511991 /nfs/dbraw/zinc/51/19/91/555511991.db2.gz CFARRRSDEAZGKY-SFTDATJTSA-N 0 0 439.353 4.958 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000000650718 555522719 /nfs/dbraw/zinc/52/27/19/555522719.db2.gz PHUGLRYYYDDICQ-QHCPKHFHSA-N 0 0 432.520 4.644 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000000651882 555523269 /nfs/dbraw/zinc/52/32/69/555523269.db2.gz MAOINNGKGLUBGX-MZNJEOGPSA-N 0 0 435.495 4.759 50 30 IJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937296 555586186 /nfs/dbraw/zinc/58/61/86/555586186.db2.gz CMYRDBALZSJNJN-UGSOOPFHSA-N 0 0 434.565 4.733 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1c(C)cccc1C ZINC000001124015 555639315 /nfs/dbraw/zinc/63/93/15/555639315.db2.gz FZVSWZSVZDQNDQ-ZLWNKQBNSA-N 0 0 437.565 4.848 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1c(C)cccc1C ZINC000001124011 555639398 /nfs/dbraw/zinc/63/93/98/555639398.db2.gz FZVSWZSVZDQNDQ-FDHBPBSMSA-N 0 0 437.565 4.848 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000001175465 555669411 /nfs/dbraw/zinc/66/94/11/555669411.db2.gz JOMQWIATSOAWFP-NRFANRHFSA-N 0 0 427.426 4.707 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000001201544 555678767 /nfs/dbraw/zinc/67/87/67/555678767.db2.gz RCTHLRDVYRJYCO-BVZFJXPGSA-N 0 0 447.531 4.629 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001201913 555678785 /nfs/dbraw/zinc/67/87/85/555678785.db2.gz VXZUKRAFFSJKCM-VLIAUNLRSA-N 0 0 436.335 4.684 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000001202317 555679100 /nfs/dbraw/zinc/67/91/00/555679100.db2.gz REMCRWXOWODPEW-UZUQRXQVSA-N 0 0 432.476 4.520 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000002082902 555738915 /nfs/dbraw/zinc/73/89/15/555738915.db2.gz AZNVKSOYSALVFJ-HSZRJFAPSA-N 0 0 437.923 4.930 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000002082903 555738957 /nfs/dbraw/zinc/73/89/57/555738957.db2.gz AZNVKSOYSALVFJ-QHCPKHFHSA-N 0 0 437.923 4.930 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002784229 555820168 /nfs/dbraw/zinc/82/01/68/555820168.db2.gz JXHJYWNFJCNSKN-JOCHJYFZSA-N 0 0 427.541 4.651 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(O)cc1 ZINC000002788571 555821342 /nfs/dbraw/zinc/82/13/42/555821342.db2.gz CRKKVKADHCANPD-CJAUYULYSA-N 0 0 447.531 4.716 50 30 IJEARN Fc1c(F)c(-n2cccn2)c(F)c(F)c1-c1c(F)c(F)c(-n2cccn2)c(F)c1F ZINC000002817692 555829049 /nfs/dbraw/zinc/82/90/49/555829049.db2.gz LHHQPPSBWUYRQF-UHFFFAOYSA-N 0 0 430.258 4.838 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000003013329 555880267 /nfs/dbraw/zinc/88/02/67/555880267.db2.gz UMNZGPZFQQIKEF-QHCPKHFHSA-N 0 0 446.503 4.942 50 30 IJEARN C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1cccs1 ZINC000004508290 555998652 /nfs/dbraw/zinc/99/86/52/555998652.db2.gz YHTKJZUFLYARBK-GPAMEVQUSA-N 0 0 434.384 4.573 50 30 IJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1Cl ZINC000006090188 556076298 /nfs/dbraw/zinc/07/62/98/556076298.db2.gz JLMASIYSUHFGTF-XOJPMGEXSA-N 0 0 440.927 4.970 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006196510 556080302 /nfs/dbraw/zinc/08/03/02/556080302.db2.gz LLULJXMFEJXVKX-VWLOTQADSA-N 0 0 447.531 4.805 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006444686 556087995 /nfs/dbraw/zinc/08/79/95/556087995.db2.gz NVQOBTFQRFFQNW-FQEVSTJZSA-N 0 0 449.532 4.761 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000006458868 556089270 /nfs/dbraw/zinc/08/92/70/556089270.db2.gz RTGOHPPWDUQPCA-IBGZPJMESA-N 0 0 446.286 4.964 50 30 IJEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2 ZINC000006599654 556096464 /nfs/dbraw/zinc/09/64/64/556096464.db2.gz CKCFCDAWOUWTRQ-UHFFFAOYSA-N 0 0 435.361 4.965 50 30 IJEARN CCCCCCCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000008387147 556162486 /nfs/dbraw/zinc/16/24/86/556162486.db2.gz SBPJGTSACABTEL-UHFFFAOYSA-N 0 0 431.625 4.725 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000008397058 556163857 /nfs/dbraw/zinc/16/38/57/556163857.db2.gz LXWIBGAMFBRGIR-VWLOTQADSA-N 0 0 447.531 4.724 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)nc1 ZINC000008413970 556167349 /nfs/dbraw/zinc/16/73/49/556167349.db2.gz HLBNSQSVLWUDIC-DEOSSOPVSA-N 0 0 444.579 4.699 50 30 IJEARN CN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N/c1ccccc1 ZINC000008452011 556182482 /nfs/dbraw/zinc/18/24/82/556182482.db2.gz HZRGEBLDRWVLAF-YAHVQSTDSA-N 0 0 443.528 4.938 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008738648 556205498 /nfs/dbraw/zinc/20/54/98/556205498.db2.gz VNQDKVSOLYWHFS-QHCPKHFHSA-N 0 0 444.487 4.660 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000008780562 556214633 /nfs/dbraw/zinc/21/46/33/556214633.db2.gz CAQUCIBDGQDLEA-GJZUVCINSA-N 0 0 445.559 4.800 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008817142 556218078 /nfs/dbraw/zinc/21/80/78/556218078.db2.gz FESRLAFEBQJZPO-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008859837 556228130 /nfs/dbraw/zinc/22/81/30/556228130.db2.gz XTSCXIOJEFAGTN-HSZRJFAPSA-N 0 0 446.478 4.788 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009012222 556240846 /nfs/dbraw/zinc/24/08/46/556240846.db2.gz NCWYVRBZBKFVHY-NRFANRHFSA-N 0 0 432.407 4.512 50 30 IJEARN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1 ZINC000009018958 556241299 /nfs/dbraw/zinc/24/12/99/556241299.db2.gz BFGMJKUZLGYIIP-ACAPYZNFSA-N 0 0 441.862 4.532 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000009370796 556286200 /nfs/dbraw/zinc/28/62/00/556286200.db2.gz GZWMKLPKQFMSAF-FQEVSTJZSA-N 0 0 449.304 4.623 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000009454441 556292728 /nfs/dbraw/zinc/29/27/28/556292728.db2.gz OWJNJDNSZDZKDL-MWTRTKDXSA-N 0 0 445.540 4.893 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@H]2c1ccco1 ZINC000009483342 556294206 /nfs/dbraw/zinc/29/42/06/556294206.db2.gz HBLUIAHWBRTVDQ-VWLOTQADSA-N 0 0 433.552 4.909 50 30 IJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000009484235 556294546 /nfs/dbraw/zinc/29/45/46/556294546.db2.gz DOCTXOQVILBHJS-UQBPGWFLSA-N 0 0 438.487 4.866 50 30 IJEARN C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)c1O ZINC000012042913 556391539 /nfs/dbraw/zinc/39/15/39/556391539.db2.gz UWZPTSYRUFPUMS-WYMPLXKRSA-N 0 0 433.489 4.805 50 30 IJEARN CC1CCC(Nc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032828945 556413566 /nfs/dbraw/zinc/41/35/66/556413566.db2.gz IRBADFLQFJMLAL-GRXDXKALSA-N 0 0 438.528 4.798 50 30 IJEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 ZINC000032829904 556416625 /nfs/dbraw/zinc/41/66/25/556416625.db2.gz PIESZLUUUIIZGO-UHFFFAOYSA-N 0 0 439.928 4.566 50 30 IJEARN C[C@@H](Oc1ccccc1C#N)C(=O)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 ZINC000072288087 556480470 /nfs/dbraw/zinc/48/04/70/556480470.db2.gz HZJNNHJDUAJYGD-QGZVFWFLSA-N 0 0 448.906 4.557 50 30 IJEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016185253 556587715 /nfs/dbraw/zinc/58/77/15/556587715.db2.gz FVCJHTMKULPYIB-UHFFFAOYSA-N 0 0 446.371 4.767 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(C)cc2C)c1C ZINC000032972184 556590082 /nfs/dbraw/zinc/59/00/82/556590082.db2.gz STAOAUIHVZQWPE-UHFFFAOYSA-N 0 0 435.547 4.982 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(F)cc2)c1C ZINC000032972193 556590114 /nfs/dbraw/zinc/59/01/14/556590114.db2.gz JBCQEYPWSSBUIN-UHFFFAOYSA-N 0 0 425.483 4.505 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(F)cc2)c(C)n1 ZINC000032973045 556591965 /nfs/dbraw/zinc/59/19/65/556591965.db2.gz DGDNMPWRHNAGFW-UHFFFAOYSA-N 0 0 427.911 4.792 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972947 556592810 /nfs/dbraw/zinc/59/28/10/556592810.db2.gz SLABFBGCRDXNOW-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCCc1c(C)nn(CC)c1C ZINC000032973152 556593347 /nfs/dbraw/zinc/59/33/47/556593347.db2.gz DTOYTUANNXQJKE-UHFFFAOYSA-N 0 0 447.583 4.668 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2C)c1C ZINC000032973240 556593665 /nfs/dbraw/zinc/59/36/65/556593665.db2.gz CVOOGSXKCDHCOX-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)ccc2C)c1C ZINC000032973241 556593697 /nfs/dbraw/zinc/59/36/97/556593697.db2.gz IWTTZVADROTVDP-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(SC)c2)c1C ZINC000032973362 556593922 /nfs/dbraw/zinc/59/39/22/556593922.db2.gz SGFDXAZBFWEGDC-UHFFFAOYSA-N 0 0 449.624 4.991 50 30 IJEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984152 556603265 /nfs/dbraw/zinc/60/32/65/556603265.db2.gz CDJMJHORSWNPGK-UHFFFAOYSA-N 0 0 435.501 4.662 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984205 556603504 /nfs/dbraw/zinc/60/35/04/556603504.db2.gz FMQGVKLVCFCRBN-UHFFFAOYSA-N 0 0 425.893 4.998 50 30 IJEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984164 556603508 /nfs/dbraw/zinc/60/35/08/556603508.db2.gz SMPWCWPBQYMDTF-UHFFFAOYSA-N 0 0 447.512 4.821 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984308 556604015 /nfs/dbraw/zinc/60/40/15/556604015.db2.gz RCCAJPMAEVJQKE-UHFFFAOYSA-N 0 0 430.485 4.607 50 30 IJEARN Cc1noc(C)c1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 ZINC000016400438 556605451 /nfs/dbraw/zinc/60/54/51/556605451.db2.gz YZTXHLODYYVVHL-UHFFFAOYSA-N 0 0 444.303 4.764 50 30 IJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016677564 556622703 /nfs/dbraw/zinc/62/27/03/556622703.db2.gz SFRBZVFBFHIPIO-QFIPXVFZSA-N 0 0 445.544 4.538 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000016734393 556632813 /nfs/dbraw/zinc/63/28/13/556632813.db2.gz SSRKXAOGMXSOEG-HSZRJFAPSA-N 0 0 445.471 4.632 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000016737076 556633631 /nfs/dbraw/zinc/63/36/31/556633631.db2.gz QWEOCIHEKPOVNG-LKQLOZHYSA-N 0 0 437.908 4.682 50 30 IJEARN Cc1ccccc1CS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000017045922 556654415 /nfs/dbraw/zinc/65/44/15/556654415.db2.gz YHZFWQQTZFHMFA-UHFFFAOYSA-N 0 0 442.349 4.764 50 30 IJEARN C=CCOc1ccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000011119226 556687572 /nfs/dbraw/zinc/68/75/72/556687572.db2.gz FRUKMRCPEZJCEZ-UHFFFAOYSA-N 0 0 448.544 4.628 50 30 IJEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccc(C)c(C)c2)NC1=O ZINC000018254921 556688445 /nfs/dbraw/zinc/68/84/45/556688445.db2.gz JELGZALUNLOSRM-XKZIYDEJSA-N 0 0 437.565 4.812 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019536067 556719074 /nfs/dbraw/zinc/71/90/74/556719074.db2.gz VFTYKWFECKNQNX-HXUWFJFHSA-N 0 0 431.916 4.508 50 30 biogenic,in-vitro IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055378 556719114 /nfs/dbraw/zinc/71/91/14/556719114.db2.gz BRBKMOQVYCGFDN-HXUWFJFHSA-N 0 0 433.932 4.756 50 30 biogenic,in-vitro IJEARN N#Cc1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 ZINC000001518565 556797628 /nfs/dbraw/zinc/79/76/28/556797628.db2.gz QFRLJPNNKOGWKR-UHFFFAOYSA-N 0 0 431.258 4.539 50 30 IJEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 ZINC000019648516 556841488 /nfs/dbraw/zinc/84/14/88/556841488.db2.gz JNFWRDLBTIWGFA-YDZHTSKRSA-N 0 0 449.315 4.525 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953112 556849954 /nfs/dbraw/zinc/84/99/54/556849954.db2.gz CQXPPWQHEFOTLV-HSZRJFAPSA-N 0 0 443.609 4.865 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019798105 556916728 /nfs/dbraw/zinc/91/67/28/556916728.db2.gz QGFRCKJQNIWGBD-HSZRJFAPSA-N 0 0 425.525 4.548 50 30 IJEARN O=C1c2ccccc2C(=O)C(N2CCN(Cc3c(Cl)cccc3Cl)CC2)=C1Cl ZINC000019867972 556935093 /nfs/dbraw/zinc/93/50/93/556935093.db2.gz CFCLDGKMYHFYKI-UHFFFAOYSA-N 0 0 435.738 4.641 50 30 IJEARN CCOc1cc(C=NNc2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)ccc1O ZINC000020175759 556995204 /nfs/dbraw/zinc/99/52/04/556995204.db2.gz VLWSDIIINTYVDS-ZVBGSRNCSA-N 0 0 438.340 4.954 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(C)C)c2)c1 ZINC000046126953 557038477 /nfs/dbraw/zinc/03/84/77/557038477.db2.gz NQOFVFLZWLWEJX-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(OC)c4)nn32)cc1 ZINC000017242794 557043314 /nfs/dbraw/zinc/04/33/14/557043314.db2.gz UCFSCTXIAFOJQG-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 ZINC000023075096 557061815 /nfs/dbraw/zinc/06/18/15/557061815.db2.gz BBOLKSLDLPKFGS-DEOSSOPVSA-N 0 0 441.487 4.692 50 30 IJEARN O=C1c2ccccc2N[C@@H](c2cn(Cc3c(F)cccc3F)nc2-c2ccccc2)N1O ZINC000017097887 557101251 /nfs/dbraw/zinc/10/12/51/557101251.db2.gz AMBKELWIXNPKDN-HSZRJFAPSA-N 0 0 432.430 4.832 50 30 IJEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2OC)ccc1O ZINC000033321112 557105759 /nfs/dbraw/zinc/10/57/59/557105759.db2.gz GOQWCUPDBBHCNV-CMJOXMDJSA-N 0 0 432.476 4.664 50 30 IJEARN CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc(Br)c3O)cc2)CC1 ZINC000100025158 557110889 /nfs/dbraw/zinc/11/08/89/557110889.db2.gz PYKCOCNOXBNACY-BUVRLJJBSA-N 0 0 444.373 4.662 50 30 IJEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000017724738 557112672 /nfs/dbraw/zinc/11/26/72/557112672.db2.gz DSGVPNDPCXMTBI-RBZQAINGSA-N 0 0 441.531 4.720 50 30 IJEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)cc1O ZINC000000623246 557121702 /nfs/dbraw/zinc/12/17/02/557121702.db2.gz AKZGTXVKDCQMMI-UHFFFAOYSA-N 0 0 433.298 4.681 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000003146443 557145059 /nfs/dbraw/zinc/14/50/59/557145059.db2.gz NRDABOCYWWTPDD-QFIPXVFZSA-N 0 0 427.541 4.651 50 30 IJEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)cc12 ZINC000011478681 557152413 /nfs/dbraw/zinc/15/24/13/557152413.db2.gz KDFQSYUMFRYSNY-CQSZACIVSA-N 0 0 448.479 4.590 50 30 IJEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000009262645 557184528 /nfs/dbraw/zinc/18/45/28/557184528.db2.gz OETGXEALXFJRFR-OAQYLSRUSA-N 0 0 434.565 4.566 50 30 IJEARN COc1cc(OC)c([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OC ZINC000018197530 557247017 /nfs/dbraw/zinc/24/70/17/557247017.db2.gz PCUBQXMOXHBKEO-HSZRJFAPSA-N 0 0 437.492 4.642 50 30 IJEARN COc1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195614 557247661 /nfs/dbraw/zinc/24/76/61/557247661.db2.gz SCHNXDWGPIMMEB-OAQYLSRUSA-N 0 0 445.519 4.904 50 30 IJEARN CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccc3c(c2)OCO3)C1 ZINC000100424787 557260392 /nfs/dbraw/zinc/26/03/92/557260392.db2.gz NPEDTAYUQWUSQP-UHFFFAOYSA-N 0 0 426.513 4.727 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287357 557267868 /nfs/dbraw/zinc/26/78/68/557267868.db2.gz UJTLHHGZQRSTDU-NXLSWJSLSA-N 0 0 440.499 4.577 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000101647710 557292390 /nfs/dbraw/zinc/29/23/90/557292390.db2.gz DQZKQDRXNXAEHD-WOJGMQOQSA-N 0 0 445.924 4.901 50 30 IJEARN N#Cc1ccc(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)cc1 ZINC000014068769 557296732 /nfs/dbraw/zinc/29/67/32/557296732.db2.gz KUDNOQBWXGUYDU-UHFFFAOYSA-N 0 0 430.529 4.594 50 30 IJEARN CC(C)OC(=O)c1cccc2c1-c1ccccc1C2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000102355163 557301125 /nfs/dbraw/zinc/30/11/25/557301125.db2.gz WNNFAPNJDPLWIE-YYDJUVGSSA-N 0 0 446.419 4.913 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC ZINC000002844348 557312575 /nfs/dbraw/zinc/31/25/75/557312575.db2.gz JTRXLBGVOZWXNO-YBEGLDIGSA-N 0 0 432.245 4.506 50 30 IJEARN C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1F ZINC000002886381 557313465 /nfs/dbraw/zinc/31/34/65/557313465.db2.gz SOEQWWZOPZZTKD-UHFFFAOYSA-N 0 0 426.517 4.790 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102170122 557313979 /nfs/dbraw/zinc/31/39/79/557313979.db2.gz SXPMDMSMFWTWLD-SBXHHDGASA-N 0 0 442.515 4.738 50 30 IJEARN COc1ccc(OCC#CCn2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2)cc1 ZINC000002839066 557314733 /nfs/dbraw/zinc/31/47/33/557314733.db2.gz RZNNRKZGROUOSY-UHFFFAOYSA-N 0 0 430.891 4.808 50 30 IJEARN C=CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)c1nnc(-c2ccccc2)s1 ZINC000002883282 557315217 /nfs/dbraw/zinc/31/52/17/557315217.db2.gz GKXNKOKJTSKWMQ-UHFFFAOYSA-N 0 0 449.561 4.875 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102368710 557318310 /nfs/dbraw/zinc/31/83/10/557318310.db2.gz YTCMKJVEEKPKAV-AYWGPLOBSA-N 0 0 428.488 4.804 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C ZINC000032973695 557320006 /nfs/dbraw/zinc/32/00/06/557320006.db2.gz MVFKUHHJILDMCS-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102496510 557336395 /nfs/dbraw/zinc/33/63/95/557336395.db2.gz GFGDSWNXNSYHBE-ONDFOOFZSA-N 0 0 439.511 4.674 50 30 IJEARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1C#N)n2Cc1ccccn1 ZINC000023460361 557360285 /nfs/dbraw/zinc/36/02/85/557360285.db2.gz HCHLIODPOSNKIR-UHFFFAOYSA-N 0 0 428.517 4.820 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102649373 557361226 /nfs/dbraw/zinc/36/12/26/557361226.db2.gz BVHHMHSSOLMHJK-FYPOKDMHSA-N 0 0 439.511 4.940 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102667179 557362593 /nfs/dbraw/zinc/36/25/93/557362593.db2.gz QYGZBAFKMPSCNQ-IYGWJSLMSA-N 0 0 443.499 4.576 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)CCC5)CC3)c2c1 ZINC000044167661 557365208 /nfs/dbraw/zinc/36/52/08/557365208.db2.gz SYWJNMWEDABHQH-UHFFFAOYSA-N 0 0 440.547 4.849 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102680226 557368230 /nfs/dbraw/zinc/36/82/30/557368230.db2.gz KAQMBPBZAUZKEA-FEETXENISA-N 0 0 446.528 4.655 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102729295 557370887 /nfs/dbraw/zinc/37/08/87/557370887.db2.gz CNMNCLHTRJQDLH-AYWGPLOBSA-N 0 0 440.455 4.771 50 30 IJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331894 557400317 /nfs/dbraw/zinc/40/03/17/557400317.db2.gz DEPVNDFPCAUFKJ-XOJXFWDVSA-N 0 0 441.483 4.886 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000104004721 557448821 /nfs/dbraw/zinc/44/88/21/557448821.db2.gz OHZJRFPOAVXLMJ-GOBYDPEUSA-N 0 0 449.547 4.592 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000104085677 557449834 /nfs/dbraw/zinc/44/98/34/557449834.db2.gz CZKLIHOYSKHTFD-SBXHHDGASA-N 0 0 443.499 4.634 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000104116689 557450721 /nfs/dbraw/zinc/45/07/21/557450721.db2.gz RRZTXLCOJOZSNB-HOGKFDNTSA-N 0 0 449.890 4.984 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000104131903 557451036 /nfs/dbraw/zinc/45/10/36/557451036.db2.gz HIPLPTPOMQSXJU-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN COc1cc([C@@H]2c3c4nc(N)c(C#N)c(C)c4sc3NC3=C2C(=O)CCC3)ccc1O ZINC000104156091 557451419 /nfs/dbraw/zinc/45/14/19/557451419.db2.gz IGADKNPZGRASEF-KRWDZBQOSA-N 0 0 432.505 4.987 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccc(O)cc2)C1 ZINC000044858683 557538096 /nfs/dbraw/zinc/53/80/96/557538096.db2.gz IVCSLMFOFSHQFJ-JOCHJYFZSA-N 0 0 446.482 4.638 50 30 IJEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1 ZINC000045940387 557548846 /nfs/dbraw/zinc/54/88/46/557548846.db2.gz MOLAHEZAGQPHLM-QGZVFWFLSA-N 0 0 430.508 4.722 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000003000971 557674865 /nfs/dbraw/zinc/67/48/65/557674865.db2.gz AGFSOKXRQOPQSR-LJQANCHMSA-N 0 0 442.928 4.990 50 30 IJEARN N#CCSc1ccccc1NC(=O)CN1CCCCC[C@@H]1C[C@@H](O)c1cccs1 ZINC000229428328 557832270 /nfs/dbraw/zinc/83/22/70/557832270.db2.gz PBBPPVVNHGVISJ-IEBWSBKVSA-N 0 0 429.611 4.671 50 30 IJEARN Oc1c(I)cccc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000003082930 557842214 /nfs/dbraw/zinc/84/22/14/557842214.db2.gz ZBKBVXULKIBPBU-SSDVNMTOSA-N 0 0 441.228 4.951 50 30 IJEARN Cc1nc(SCC(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c(C)c1C ZINC000025054290 557857271 /nfs/dbraw/zinc/85/72/71/557857271.db2.gz DMWZJCBKBLIYBV-UHFFFAOYSA-N 0 0 445.544 4.966 50 30 IJEARN CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000012971879 562983683 /nfs/dbraw/zinc/98/36/83/562983683.db2.gz ADBZHVPTQPSJKE-UHFFFAOYSA-N 0 0 445.544 4.819 50 30 IJEARN COc1cc(/C=C2\CC/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000034869323 563088350 /nfs/dbraw/zinc/08/83/50/563088350.db2.gz JKCXONUCRFROOH-BUOZRGFLSA-N 0 0 440.492 4.568 50 30 IJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 ZINC000000938716 568639448 /nfs/dbraw/zinc/63/94/48/568639448.db2.gz CNRWTNUAKLAGSF-CFRMEGHHSA-N 0 0 446.455 4.686 50 30 biogenic IJEARN N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)C2=O)c1 ZINC000034734264 568737602 /nfs/dbraw/zinc/73/76/02/568737602.db2.gz SJYQXZUUIOPJOT-UHFFFAOYSA-N 0 0 442.494 4.711 50 30 IJEARN N#Cc1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21 ZINC000025748670 568779278 /nfs/dbraw/zinc/77/92/78/568779278.db2.gz FOTUIPRHNLULSW-UHFFFAOYSA-N 0 0 428.517 4.854 50 30 IJEARN CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 ZINC000001424903 568793746 /nfs/dbraw/zinc/79/37/46/568793746.db2.gz FBGDHWUKVXVOMQ-MFKUBSTISA-N 0 0 448.431 4.750 50 30 IJEARN COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000001427538 568794134 /nfs/dbraw/zinc/79/41/34/568794134.db2.gz KMPINJKHPMTKGB-HXUWFJFHSA-N 0 0 448.563 4.710 50 30 IJEARN Cc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1 ZINC000025961572 568806689 /nfs/dbraw/zinc/80/66/89/568806689.db2.gz JBHMSLAFBDSVDP-UHFFFAOYSA-N 0 0 426.929 4.629 50 30 IJEARN COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(-c4ccccc4Cl)o3)NC2=O)cc1 ZINC000001452939 568818894 /nfs/dbraw/zinc/81/88/94/568818894.db2.gz VVPUHMBYBNRFMQ-AFEQLLIESA-N 0 0 439.924 4.773 50 30 IJEARN N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 ZINC000006073487 568820681 /nfs/dbraw/zinc/82/06/81/568820681.db2.gz SLSUACDJUMARBD-UHFFFAOYSA-N 0 0 438.578 4.668 50 30 IJEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCc1nnc(CCc2ccccc2OC)o1 ZINC000011816496 568820890 /nfs/dbraw/zinc/82/08/90/568820890.db2.gz UXZUCPWSJQPMPJ-VXKWHMMOSA-N 0 0 435.568 4.864 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000011714789 568820937 /nfs/dbraw/zinc/82/09/37/568820937.db2.gz ONZOAWQVLOZGPO-FQEVSTJZSA-N 0 0 443.465 4.563 50 30 IJEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000012062177 568821547 /nfs/dbraw/zinc/82/15/47/568821547.db2.gz HCPOICGGWJZHFX-INIZCTEOSA-N 0 0 428.305 4.600 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)cc1 ZINC000085581307 568825168 /nfs/dbraw/zinc/82/51/68/568825168.db2.gz RPAFLIJUKPBBDM-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN C=CCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OCC=C ZINC000002081092 568834513 /nfs/dbraw/zinc/83/45/13/568834513.db2.gz CJYUBIUKPNPMKQ-AQTBWJFISA-N 0 0 440.293 4.923 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002399702 568835176 /nfs/dbraw/zinc/83/51/76/568835176.db2.gz IVDWNGJZGILLIK-HXUWFJFHSA-N 0 0 430.485 4.873 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000002377925 568835189 /nfs/dbraw/zinc/83/51/89/568835189.db2.gz JSOLOYWJBYKFKB-FQEVSTJZSA-N 0 0 445.500 4.576 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc2c1CC[C@@H](C)C2 ZINC000017097689 568851064 /nfs/dbraw/zinc/85/10/64/568851064.db2.gz DOAYRIQPFQUCOQ-GFCCVEGCSA-N 0 0 431.612 4.505 50 30 IJEARN COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2c1 ZINC000006176798 568852429 /nfs/dbraw/zinc/85/24/29/568852429.db2.gz IQRFPUCYSPRXJW-UHFFFAOYSA-N 0 0 434.546 4.658 50 30 IJEARN COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br ZINC000016037968 568868453 /nfs/dbraw/zinc/86/84/53/568868453.db2.gz JQLLMUOVGXVQGB-SMMHRJPGSA-N 0 0 439.353 4.990 50 30 IJEARN O=C(Oc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000016400232 568887990 /nfs/dbraw/zinc/88/79/90/568887990.db2.gz DUJNXQCHXZYQLM-MOSHPQCFSA-N 0 0 448.818 4.812 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000006489651 568923302 /nfs/dbraw/zinc/92/33/02/568923302.db2.gz GNHINPINJOCSLH-YBEGLDIGSA-N 0 0 430.869 4.792 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)SC1=S ZINC000002055917 568940998 /nfs/dbraw/zinc/94/09/98/568940998.db2.gz LYYKGVKFBVSRLB-YVLHZVERSA-N 0 0 443.462 4.683 50 30 IJEARN Cc1c(=O)c2cccc(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)c2oc1-c1ccccc1 ZINC000036360457 569086386 /nfs/dbraw/zinc/08/63/86/569086386.db2.gz VDKIIIPVRMKTCC-KRWDZBQOSA-N 0 0 427.460 4.886 50 30 IJEARN C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCO2 ZINC000009883513 569149972 /nfs/dbraw/zinc/14/99/72/569149972.db2.gz QJXPYKHGSCVGBI-HNNXBMFYSA-N 0 0 446.484 4.622 50 30 IJEARN C(=N/c1nc2ccccc2n1CCN1CCOCC1)\c1ccc(OCc2ccccc2)cc1 ZINC000010058911 569151946 /nfs/dbraw/zinc/15/19/46/569151946.db2.gz NLOQVHZHBPQQAG-VFCFBJKWSA-N 0 0 440.547 4.698 50 30 IJEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)csc2c1=O ZINC000016845179 569162648 /nfs/dbraw/zinc/16/26/48/569162648.db2.gz OIOJMBQJTYQCEG-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000001077673 569176717 /nfs/dbraw/zinc/17/67/17/569176717.db2.gz CTCTXJMRPBKVCM-HOYKHHGWSA-N 0 0 425.488 4.675 50 30 IJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c1 ZINC000002107177 569181135 /nfs/dbraw/zinc/18/11/35/569181135.db2.gz CNKGYIYODVRMDX-QRVIBDJDSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)cc2)C3=O)cc(OC)c1OC ZINC000002107382 569181221 /nfs/dbraw/zinc/18/12/21/569181221.db2.gz PKCCYHZCTBCVKA-NHDPSOOVSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000025763034 569182489 /nfs/dbraw/zinc/18/24/89/569182489.db2.gz FGNAIAAWNHNLML-LJQANCHMSA-N 0 0 428.319 4.995 50 30 IJEARN COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000252462652 569184791 /nfs/dbraw/zinc/18/47/91/569184791.db2.gz VARMMZSQFVVUGX-OAQYLSRUSA-N 0 0 431.517 4.860 50 30 IJEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccc2c(c1)OCO2 ZINC000002130647 569184889 /nfs/dbraw/zinc/18/48/89/569184889.db2.gz OZIDDBQPOCEBOI-VROXFSQNSA-N 0 0 440.407 4.570 50 30 biogenic IJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc1 ZINC000002156101 569187579 /nfs/dbraw/zinc/18/75/79/569187579.db2.gz GXNNRPFYHCTMKP-DYAARSSKSA-N 0 0 426.424 4.708 50 30 biogenic IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)SC1=Nc1cccc(Cl)c1C ZINC000252588946 569191775 /nfs/dbraw/zinc/19/17/75/569191775.db2.gz AGFFXQWYTMRIJS-GOSISDBHSA-N 0 0 431.920 4.934 50 30 IJEARN Cc1c(C#N)c(N=CN(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1 ZINC000252594549 569192919 /nfs/dbraw/zinc/19/29/19/569192919.db2.gz BTMBOLBHLKUBQE-UHFFFAOYSA-N 0 0 435.325 4.872 50 30 IJEARN Cc1c(N=Cc2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252605104 569194321 /nfs/dbraw/zinc/19/43/21/569194321.db2.gz GFMAPKCXUQYOML-UHFFFAOYSA-N 0 0 433.471 4.771 50 30 IJEARN CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)SC1=Nc1ccccc1 ZINC000252610257 569195472 /nfs/dbraw/zinc/19/54/72/569195472.db2.gz HZRGEBLDRWVLAF-MTTLQMSQSA-N 0 0 443.528 4.938 50 30 IJEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1ccccc1 ZINC000252621811 569201794 /nfs/dbraw/zinc/20/17/94/569201794.db2.gz NHEHBAVKQFQKJV-LJQANCHMSA-N 0 0 445.972 4.645 50 30 IJEARN CCOc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)c(OCC)c1 ZINC000252625950 569203161 /nfs/dbraw/zinc/20/31/61/569203161.db2.gz QSSALCBNGKPIME-IRZHRRCCSA-N 0 0 426.538 4.734 50 30 IJEARN CCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)c(OCC)c1 ZINC000252625951 569203198 /nfs/dbraw/zinc/20/31/98/569203198.db2.gz QSSALCBNGKPIME-QQAFOXPBSA-N 0 0 426.538 4.734 50 30 IJEARN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N ZINC000252627391 569203571 /nfs/dbraw/zinc/20/35/71/569203571.db2.gz RTGLEGQWEWTROQ-PYYWQZPNSA-N 0 0 437.521 4.620 50 30 IJEARN Cc1c(N=Cc2ccc(OC(=O)c3ccc(C)cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252628537 569203628 /nfs/dbraw/zinc/20/36/28/569203628.db2.gz SSKDFTSETSERSD-UHFFFAOYSA-N 0 0 425.488 4.763 50 30 IJEARN C=C(C)Cn1c(SC/C=C(/C)Cl)nc2ccc(I)cc2c1=O ZINC000002227476 569207971 /nfs/dbraw/zinc/20/79/71/569207971.db2.gz FKSGTMBPAWXUDH-WDZFZDKYSA-N 0 0 446.741 4.812 50 30 IJEARN C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002268368 569216509 /nfs/dbraw/zinc/21/65/09/569216509.db2.gz VBIVBUSUAADRMM-UHFFFAOYSA-N 0 0 428.579 4.796 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000027532777 569266774 /nfs/dbraw/zinc/26/67/74/569266774.db2.gz YDHNHFKGAZAZSA-LJQANCHMSA-N 0 0 428.319 4.995 50 30 IJEARN C=CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O ZINC000002309471 569272149 /nfs/dbraw/zinc/27/21/49/569272149.db2.gz OPRJNWIOCIHWAF-RCCKNPSSSA-N 0 0 439.968 4.697 50 30 IJEARN Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000002312513 569273029 /nfs/dbraw/zinc/27/30/29/569273029.db2.gz VUJMQSNYLBWPNK-BRJLIKDPSA-N 0 0 447.520 4.535 50 30 IJEARN CC(=O)ON=C(C)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253531953 569283911 /nfs/dbraw/zinc/28/39/11/569283911.db2.gz TVKWTTXPIWNBQK-SGRVPLCJSA-N 0 0 429.557 4.567 50 30 IJEARN Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002386347 569295083 /nfs/dbraw/zinc/29/50/83/569295083.db2.gz FISLSDPMAGGQJJ-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(C)c(F)c3)S2(=O)=O)cc1 ZINC000020132741 569335433 /nfs/dbraw/zinc/33/54/33/569335433.db2.gz IDJUZESMBHOJCR-OEAKJJBVSA-N 0 0 436.508 4.929 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1 ZINC000020327948 569360642 /nfs/dbraw/zinc/36/06/42/569360642.db2.gz HVEKPIFKYZWUSK-QFIPXVFZSA-N 0 0 432.549 4.909 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccnc1)c1ccc(Br)cc1 ZINC000096592241 569401868 /nfs/dbraw/zinc/40/18/68/569401868.db2.gz MINKNWHRGQMSJL-LJQANCHMSA-N 0 0 435.277 4.627 50 30 IJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000002470823 569404274 /nfs/dbraw/zinc/40/42/74/569404274.db2.gz WLHGTQIAQAACEB-QHCPKHFHSA-N 0 0 430.479 4.670 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052622 569406812 /nfs/dbraw/zinc/40/68/12/569406812.db2.gz DAKXMZMCUOTINR-OSPHWJPCSA-N 0 0 446.503 4.967 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1C ZINC000002619631 569410791 /nfs/dbraw/zinc/41/07/91/569410791.db2.gz DEQLPJUVIIDWNM-UHFFFAOYSA-N 0 0 429.549 4.909 50 30 IJEARN O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000028630299 569415959 /nfs/dbraw/zinc/41/59/59/569415959.db2.gz IRNPZQVGBJPISR-COOPMVRXSA-N 0 0 448.929 4.726 50 30 IJEARN Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)o2)c(C)c1Br ZINC000002782133 569421155 /nfs/dbraw/zinc/42/11/55/569421155.db2.gz YHBWFXIOMSRFGA-UHFFFAOYSA-N 0 0 445.342 4.578 50 30 IJEARN N#Cc1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=N)cc1 ZINC000002951187 569431994 /nfs/dbraw/zinc/43/19/94/569431994.db2.gz RLKCSXKFITVMKH-UHFFFAOYSA-N 0 0 447.086 4.561 50 30 IJEARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000003010974 569435317 /nfs/dbraw/zinc/43/53/17/569435317.db2.gz WWECYCCQMOLQFC-PKOBYXMFSA-N 0 0 441.413 4.676 50 30 IJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cc(C)cc(C)c3)C2=O)cc1 ZINC000003041268 569438408 /nfs/dbraw/zinc/43/84/08/569438408.db2.gz FERGKYZGGHVCME-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2F)C1=O ZINC000003042750 569438521 /nfs/dbraw/zinc/43/85/21/569438521.db2.gz WYXPJCSIZBEJQJ-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1 ZINC000227513016 569440520 /nfs/dbraw/zinc/44/05/20/569440520.db2.gz WVKFFLPDFJSDAW-VGSWGCGISA-N 0 0 434.565 4.522 50 30 IJEARN N#Cc1ccc(SCCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000003126189 569440522 /nfs/dbraw/zinc/44/05/22/569440522.db2.gz DJJKPVUMXHHTEB-UHFFFAOYSA-N 0 0 427.360 4.706 50 30 IJEARN COc1ccc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC ZINC000003177586 569441241 /nfs/dbraw/zinc/44/12/41/569441241.db2.gz QVQWWVQGLOOLQR-UHFFFAOYSA-N 0 0 429.450 4.526 50 30 IJEARN COc1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 ZINC000003212834 569441768 /nfs/dbraw/zinc/44/17/68/569441768.db2.gz OECBMQLJKAZXEC-KRWDZBQOSA-N 0 0 444.771 4.655 50 30 IJEARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 ZINC000003445563 569451395 /nfs/dbraw/zinc/45/13/95/569451395.db2.gz DRPAUPHSUHXVRD-QGZVFWFLSA-N 0 0 440.528 4.685 50 30 IJEARN CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(OCC)c3O)cc2)CC1 ZINC000004109402 569459106 /nfs/dbraw/zinc/45/91/06/569459106.db2.gz MYQLJNIDOCNBKO-PCLIKHOPSA-N 0 0 429.948 4.644 50 30 IJEARN C=CCn1c(COc2cccc3cccnc32)nnc1SCC(=O)c1ccc(F)cc1 ZINC000008433314 569464273 /nfs/dbraw/zinc/46/42/73/569464273.db2.gz RYKYBNOPLQAWIP-UHFFFAOYSA-N 0 0 434.496 4.705 50 30 IJEARN Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1 ZINC000067217055 569464908 /nfs/dbraw/zinc/46/49/08/569464908.db2.gz VFFITUVZNNQRBI-UHFFFAOYSA-N 0 0 446.557 4.667 50 30 IJEARN Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3ccco3)C2)o1 ZINC000008708597 569470658 /nfs/dbraw/zinc/47/06/58/569470658.db2.gz OFZPFRZLLYGOJY-IBGZPJMESA-N 0 0 434.521 4.843 50 30 IJEARN Cc1ccc(NC(=O)ON(C)C=NC(=S)Nc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000008781968 569475728 /nfs/dbraw/zinc/47/57/28/569475728.db2.gz UVXPVFWMUANRJC-NUGSKGIGSA-N 0 0 445.854 4.883 50 30 IJEARN COc1ccc(N2C(=O)C[C@@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000008809692 569476557 /nfs/dbraw/zinc/47/65/57/569476557.db2.gz OEZHVAZOZSUVCH-OAQYLSRUSA-N 0 0 431.517 4.860 50 30 IJEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000008836229 569478038 /nfs/dbraw/zinc/47/80/38/569478038.db2.gz AJPRBHOLSZTQMG-LQKURTRISA-N 0 0 428.540 4.667 50 30 IJEARN N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000008844476 569478583 /nfs/dbraw/zinc/47/85/83/569478583.db2.gz RSWOWDGZKQNLNN-UHFFFAOYSA-N 0 0 433.320 4.544 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008896053 569483853 /nfs/dbraw/zinc/48/38/53/569483853.db2.gz MVXCGLQNNHBVLD-QFIPXVFZSA-N 0 0 432.476 4.863 50 30 IJEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O)c1ccccc1 ZINC000008917695 569486068 /nfs/dbraw/zinc/48/60/68/569486068.db2.gz YFUMDNDXHJZYNE-GJFKPFFXSA-N 0 0 430.456 4.995 50 30 biogenic IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(C)cc3)ccc2C1=O ZINC000008917933 569486186 /nfs/dbraw/zinc/48/61/86/569486186.db2.gz LAXDOPBUQJBBLQ-MSXFZWOLSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN Cc1ccc(CSc2nnc(NC(=O)CSCc3ccc(C#N)cc3)s2)cc1 ZINC000040129216 569489797 /nfs/dbraw/zinc/48/97/97/569489797.db2.gz PTFMNJQKSULUBA-UHFFFAOYSA-N 0 0 426.592 4.882 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1OC ZINC000008992684 569495357 /nfs/dbraw/zinc/49/53/57/569495357.db2.gz SIUCQOFLLIPVQT-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN CC(C)Cn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccc(Cl)cc2c1=O ZINC000009091527 569501217 /nfs/dbraw/zinc/50/12/17/569501217.db2.gz BICLRNPRBHRCAS-HNNXBMFYSA-N 0 0 447.004 4.529 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 ZINC000009095346 569501316 /nfs/dbraw/zinc/50/13/16/569501316.db2.gz UDVKTVHTXGMYJM-INIZCTEOSA-N 0 0 441.915 4.689 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 ZINC000009129983 569505897 /nfs/dbraw/zinc/50/58/97/569505897.db2.gz XXWZCIBAMFKIDV-UHFFFAOYSA-N 0 0 429.461 4.536 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009176167 569509748 /nfs/dbraw/zinc/50/97/48/569509748.db2.gz NGHHLYBJDJGEGK-QFIPXVFZSA-N 0 0 430.435 4.568 50 30 IJEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000009198380 569511095 /nfs/dbraw/zinc/51/10/95/569511095.db2.gz MCGWNVSLBRXBAY-UHFFFAOYSA-N 0 0 433.512 4.771 50 30 IJEARN Cc1cc(SCC(=O)Nc2ccccc2OC(F)F)n2c3ccccc3nc2c1C#N ZINC000009284607 569519083 /nfs/dbraw/zinc/51/90/83/569519083.db2.gz UBMDCOZRVQQFTK-UHFFFAOYSA-N 0 0 438.459 5.000 50 30 IJEARN Cc1c(C)n(-c2ccccc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009303516 569521023 /nfs/dbraw/zinc/52/10/23/569521023.db2.gz ZKVPJYQWDFUKGY-RPPGKUMJSA-N 0 0 430.899 4.889 50 30 IJEARN COc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000009308651 569521498 /nfs/dbraw/zinc/52/14/98/569521498.db2.gz UVZUGQPONMMYGP-ZVHZXABRSA-N 0 0 426.505 4.668 50 30 IJEARN CN(/N=C/c1ccc(Cl)cc1Cl)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000009310439 569521788 /nfs/dbraw/zinc/52/17/88/569521788.db2.gz JVGMXVSEOOAHTC-BUVRLJJBSA-N 0 0 448.402 4.629 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009339623 569523783 /nfs/dbraw/zinc/52/37/83/569523783.db2.gz ZOFSXIBXQVKLGO-QFIPXVFZSA-N 0 0 444.443 4.695 50 30 IJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009357548 569525598 /nfs/dbraw/zinc/52/55/98/569525598.db2.gz NDBNRVXRKGIGMS-FPWVCWHKSA-N 0 0 441.483 4.886 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009374911 569527187 /nfs/dbraw/zinc/52/71/87/569527187.db2.gz PZAUADAGQRXCDP-MZNJEOGPSA-N 0 0 449.547 4.748 50 30 biogenic IJEARN COc1ccc(-c2c3c(nc(SCC(=O)c4ccc(O)c(O)c4)c2C#N)CCC3)cc1 ZINC000009379760 569527817 /nfs/dbraw/zinc/52/78/17/569527817.db2.gz RBZBNWVHXCBDRQ-UHFFFAOYSA-N 0 0 432.501 4.504 50 30 IJEARN C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 ZINC000009382935 569528324 /nfs/dbraw/zinc/52/83/24/569528324.db2.gz DGLGGASDXWPJNW-UHFFFAOYSA-N 0 0 448.495 4.989 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435225 569534729 /nfs/dbraw/zinc/53/47/29/569534729.db2.gz VBMLOOALQPNQHY-OAQYLSRUSA-N 0 0 432.432 4.529 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009454150 569536646 /nfs/dbraw/zinc/53/66/46/569536646.db2.gz NUAMPUWGBBPLRO-JOCHJYFZSA-N 0 0 432.476 4.727 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1occc1C ZINC000009493308 569540728 /nfs/dbraw/zinc/54/07/28/569540728.db2.gz MOKPKEQRMFXPLL-NXTQRVMMSA-N 0 0 440.613 4.846 50 30 IJEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccccc1 ZINC000009507916 569542184 /nfs/dbraw/zinc/54/21/84/569542184.db2.gz CAULZQFQSCSYIX-UHFFFAOYSA-N 0 0 441.516 4.545 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000009548893 569546559 /nfs/dbraw/zinc/54/65/59/569546559.db2.gz HDJNOXGIBFSIDK-UHFFFAOYSA-N 0 0 444.583 4.738 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000009586649 569549728 /nfs/dbraw/zinc/54/97/28/569549728.db2.gz ICHFZWYXFAOJRG-UHFFFAOYSA-N 0 0 437.575 4.719 50 30 IJEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000009608566 569552133 /nfs/dbraw/zinc/55/21/33/569552133.db2.gz HNNULLLLXQQGHS-FQEVSTJZSA-N 0 0 428.558 4.600 50 30 IJEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Br)ccc1O ZINC000009720776 569563315 /nfs/dbraw/zinc/56/33/15/569563315.db2.gz NQSFTXJWSWCHJR-ZVBGSRNCSA-N 0 0 432.196 4.613 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731772 569564656 /nfs/dbraw/zinc/56/46/56/569564656.db2.gz JXSAGRJGJRGPAN-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O ZINC000016116071 518264344 /nfs/dbraw/zinc/26/43/44/518264344.db2.gz AOOPJFIMLDLBOO-DEDYPNTBSA-N 0 0 427.909 4.987 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2cc(CC=C)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000033441353 518264967 /nfs/dbraw/zinc/26/49/67/518264967.db2.gz SVKOTWPXSHFRBV-STZFKDTASA-N 0 0 437.492 4.811 50 30 IJEARN C=CCN(C(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000026458337 518732413 /nfs/dbraw/zinc/73/24/13/518732413.db2.gz RRYSNFIBKSZDEM-FQEVSTJZSA-N 0 0 432.351 4.616 50 30 IJEARN C=CCN(C(=O)c1ccc2c(c1)CCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009712379 518738703 /nfs/dbraw/zinc/73/87/03/518738703.db2.gz RABUSSNIWZKJHG-UHFFFAOYSA-N 0 0 438.574 4.535 50 30 IJEARN C=CCN(C(=O)c1cccc(Cl)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012807767 518739213 /nfs/dbraw/zinc/73/92/13/518739213.db2.gz RUWQWFGCNFFZFB-UHFFFAOYSA-N 0 0 432.954 4.700 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)CCc1ccccc1 ZINC000034798932 518744458 /nfs/dbraw/zinc/74/44/58/518744458.db2.gz RCCQLPBSFNFPHT-UHFFFAOYSA-N 0 0 444.575 4.807 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(C)c1)C(=O)CC(C)C ZINC000036049576 518759368 /nfs/dbraw/zinc/75/93/68/518759368.db2.gz MUMAKLGQWNHOIM-UHFFFAOYSA-N 0 0 430.552 4.847 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 ZINC000035847874 518765111 /nfs/dbraw/zinc/76/51/11/518765111.db2.gz HFTWYFOVYIEIJQ-UHFFFAOYSA-N 0 0 426.586 4.752 50 30 IJEARN C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(Oc3ccccc3)cc2)c2ccccc21 ZINC000003041488 518833524 /nfs/dbraw/zinc/83/35/24/518833524.db2.gz IQLOJTCTLIEKCM-ROMGYVFFSA-N 0 0 428.517 4.702 50 30 IJEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C(C)C)cc2)C1=O ZINC000000783824 518874829 /nfs/dbraw/zinc/87/48/29/518874829.db2.gz GCIUISGTHXJFIP-QFIPXVFZSA-N 0 0 428.326 4.566 50 30 IJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)N(C)Cc2ccco2)c1 ZINC000037600372 518903223 /nfs/dbraw/zinc/90/32/23/518903223.db2.gz DIGQNDRQFRIBSJ-UHFFFAOYSA-N 0 0 435.499 4.522 50 30 IJEARN C=CCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020607357 518963556 /nfs/dbraw/zinc/96/35/56/518963556.db2.gz PNYKGGMSLCSZDD-UHFFFAOYSA-N 0 0 442.488 4.804 50 30 IJEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000002486115 518969514 /nfs/dbraw/zinc/96/95/14/518969514.db2.gz XTRPRVOUYDXUOO-QFIPXVFZSA-N 0 0 434.517 4.858 50 30 IJEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccccc2s1 ZINC000021725987 519006171 /nfs/dbraw/zinc/00/61/71/519006171.db2.gz OITFJCVFCASPNK-INIZCTEOSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(c3cccs3)SC2=NC1=O ZINC000008742411 519035981 /nfs/dbraw/zinc/03/59/81/519035981.db2.gz HOFLFCOCSHRQEF-NCLMWPBWSA-N 0 0 428.926 4.634 50 30 IJEARN C=CCOc1cccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)c1 ZINC000011119203 519055096 /nfs/dbraw/zinc/05/50/96/519055096.db2.gz OPFWRSDYAOQWFE-UHFFFAOYSA-N 0 0 448.544 4.628 50 30 IJEARN C=CCc1ccc(OCCOc2ccccc2/C=C2\SC(=S)N(C)C2=O)c(OC)c1 ZINC000002977259 519138960 /nfs/dbraw/zinc/13/89/60/519138960.db2.gz DJVFQZGZQDYJSV-QNGOZBTKSA-N 0 0 441.574 4.713 50 30 IJEARN C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nc(C)cs1 ZINC000044085777 519148912 /nfs/dbraw/zinc/14/89/12/519148912.db2.gz ATVMCOGMDCPOBF-UHFFFAOYSA-N 0 0 449.399 4.994 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c1C ZINC000014199825 519170992 /nfs/dbraw/zinc/17/09/92/519170992.db2.gz JRAWZDHFMXISDV-UHFFFAOYSA-N 0 0 430.961 4.627 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000002348206 519185053 /nfs/dbraw/zinc/18/50/53/519185053.db2.gz QSIUDIRTVHWVJQ-UHFFFAOYSA-N 0 0 432.908 4.566 50 30 IJEARN C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccccc1 ZINC000012379138 519190619 /nfs/dbraw/zinc/19/06/19/519190619.db2.gz XURCDSZZFYUWHE-UHFFFAOYSA-N 0 0 428.558 4.767 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc2ccccc2o1 ZINC000009699298 519214776 /nfs/dbraw/zinc/21/47/76/519214776.db2.gz LYOYWHBKVOSPLI-UHFFFAOYSA-N 0 0 432.505 4.811 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O ZINC000009085561 519249868 /nfs/dbraw/zinc/24/98/68/519249868.db2.gz KRWNISMIMDJVKC-CABCVRRESA-N 0 0 439.968 4.694 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000102170116 519762151 /nfs/dbraw/zinc/76/21/51/519762151.db2.gz SXPMDMSMFWTWLD-NXLSWJSLSA-N 0 0 442.515 4.738 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000096024104 519973869 /nfs/dbraw/zinc/97/38/69/519973869.db2.gz PCHDSCMEMKJBPF-HRAATJIYSA-N 0 0 443.590 4.751 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002926662 519974039 /nfs/dbraw/zinc/97/40/39/519974039.db2.gz GNBKZYAHUKYSDK-UQBPGWFLSA-N 0 0 449.522 4.767 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000008425682 520030166 /nfs/dbraw/zinc/03/01/66/520030166.db2.gz GORNQCUQVUAUDW-UHFFFAOYSA-N 0 0 428.602 4.509 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)C1 ZINC000040921428 520267886 /nfs/dbraw/zinc/26/78/86/520267886.db2.gz NBEWAELMLXVAIR-OAQYLSRUSA-N 0 0 435.915 4.564 50 30 IJEARN CCOC(=O)/C(C(N)=O)=C1\O[C@@H](c2ccc(Cl)cc2)C\C1=N/c1ccc(Cl)cc1 ZINC000012412153 520398827 /nfs/dbraw/zinc/39/88/27/520398827.db2.gz NCQNKFDCRGPNIK-NTBXPBKXSA-N 0 0 433.291 4.530 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 ZINC000019875033 520497110 /nfs/dbraw/zinc/49/71/10/520497110.db2.gz QTPJJQVNTHMWFX-DEOSSOPVSA-N 0 0 447.560 4.677 50 30 IJEARN CCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000020582807 520563931 /nfs/dbraw/zinc/56/39/31/520563931.db2.gz XWRHDBJJLFPBEJ-QFIPXVFZSA-N 0 0 438.490 4.520 50 30 IJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(F)cc1 ZINC000020033988 520621708 /nfs/dbraw/zinc/62/17/08/520621708.db2.gz AOTBUDQCHMXPKW-LZYBPNLTSA-N 0 0 434.261 4.882 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000100648419 520813501 /nfs/dbraw/zinc/81/35/01/520813501.db2.gz MUERKKKJXRTXSK-UZUQRXQVSA-N 0 0 442.544 4.538 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002063691 520822164 /nfs/dbraw/zinc/82/21/64/520822164.db2.gz HRNPUKMBWQJUBX-XMMPIXPASA-N 0 0 447.531 4.618 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1C ZINC000001154765 520879944 /nfs/dbraw/zinc/87/99/44/520879944.db2.gz DLGWCUPTTWXSIY-QHCPKHFHSA-N 0 0 428.488 4.567 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861159 520921557 /nfs/dbraw/zinc/92/15/57/520921557.db2.gz WAUYPZFRIAQYGQ-RUZDIDTESA-N 0 0 444.579 4.843 50 30 IJEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)cc3)S2)cc1 ZINC000013424217 521108972 /nfs/dbraw/zinc/10/89/72/521108972.db2.gz XHBYLXPQWNYACI-GOTYSUTNSA-N 0 0 431.945 4.719 50 30 IJEARN CCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032998113 521166651 /nfs/dbraw/zinc/16/66/51/521166651.db2.gz JMGFKYADIRBLLJ-HXUWFJFHSA-N 0 0 437.912 4.620 50 30 IJEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874227 521580179 /nfs/dbraw/zinc/58/01/79/521580179.db2.gz LLYWYRGFRQPQJI-XMMPIXPASA-N 0 0 442.519 4.865 50 30 IJEARN COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000013072466 522045738 /nfs/dbraw/zinc/04/57/38/522045738.db2.gz QMJUCVJDGXZUSH-ZRDIBKRKSA-N 0 0 430.456 4.720 50 30 IJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1 ZINC000002098748 522046996 /nfs/dbraw/zinc/04/69/96/522046996.db2.gz DCLKCIUFPBXKSY-QRVIBDJDSA-N 0 0 446.455 4.686 50 30 biogenic IJEARN COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036257429 522895336 /nfs/dbraw/zinc/89/53/36/522895336.db2.gz WKGVDZDXYNKLLZ-LFIBNONCSA-N 0 0 431.897 4.511 50 30 IJEARN COC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002246171 522901683 /nfs/dbraw/zinc/90/16/83/522901683.db2.gz OZMRALAUPDBHSB-QFIPXVFZSA-N 0 0 439.562 4.720 50 30 IJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3cccs3)cc1)=C2 ZINC000062001356 523022706 /nfs/dbraw/zinc/02/27/06/523022706.db2.gz LSXZXXAECBFPOE-UHFFFAOYSA-N 0 0 448.544 4.729 50 30 biogenic IJEARN COC(=O)COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000708430 523229045 /nfs/dbraw/zinc/22/90/45/523229045.db2.gz WNJAEDJXPOFFGA-UHFFFAOYSA-N 0 0 438.520 4.639 50 30 biogenic IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(OC)c2)c1C ZINC000032973191 523634424 /nfs/dbraw/zinc/63/44/24/523634424.db2.gz FTEZHNHMYCSTPQ-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000012285208 523698948 /nfs/dbraw/zinc/69/89/48/523698948.db2.gz CGZZUKHLBXAYPH-UCXBAENPSA-N 0 0 441.862 4.949 50 30 IJEARN CCc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1 ZINC000027528474 523897735 /nfs/dbraw/zinc/89/77/35/523897735.db2.gz YXBVDTMFDHXHRE-UHFFFAOYSA-N 0 0 449.304 4.657 50 30 IJEARN COCCOC(=O)[C@@](C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1 ZINC000043065456 523971301 /nfs/dbraw/zinc/97/13/01/523971301.db2.gz AWSZRJQNBMEZOI-HSZRJFAPSA-N 0 0 447.453 4.837 50 30 in-vitro IJEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1C ZINC000020575802 524529760 /nfs/dbraw/zinc/52/97/60/524529760.db2.gz NFPUVSBEDNYWFC-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cc(Cl)ccc3Cl)S2)cc1 ZINC000096736625 524592315 /nfs/dbraw/zinc/59/23/15/524592315.db2.gz PNNHVUIVGWFGBS-CULCSUMMSA-N 0 0 438.336 4.592 50 30 IJEARN Cc1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 ZINC000012523979 524665399 /nfs/dbraw/zinc/66/53/99/524665399.db2.gz ILOHERIJFBSBFA-UHFFFAOYSA-N 0 0 443.981 4.771 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 ZINC000013570869 524746548 /nfs/dbraw/zinc/74/65/48/524746548.db2.gz CAJIWINKXROJJS-HSZRJFAPSA-N 0 0 440.455 4.928 50 30 IJEARN COc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009013274 525266137 /nfs/dbraw/zinc/26/61/37/525266137.db2.gz NUSSVKJWMPGUTO-QFIPXVFZSA-N 0 0 446.507 4.601 50 30 IJEARN Cc1ccc(NS(=O)(=O)c2ccc(N=NC3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012561835 525301193 /nfs/dbraw/zinc/30/11/93/525301193.db2.gz MFNUNZJZSNPUFB-UHFFFAOYSA-N 0 0 430.530 4.990 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009419760 525400806 /nfs/dbraw/zinc/40/08/06/525400806.db2.gz QVLVYBLIKLIERR-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C1=O)cn2C ZINC000020647055 525597651 /nfs/dbraw/zinc/59/76/51/525597651.db2.gz XQEGIQXNSJOPGI-ZMOGYAJESA-N 0 0 432.520 4.885 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)C1=O)cn2C ZINC000020650915 525598858 /nfs/dbraw/zinc/59/88/58/525598858.db2.gz NGWANGCPNJXOSG-UPVZUOOXSA-N 0 0 432.520 4.883 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009176945 526024068 /nfs/dbraw/zinc/02/40/68/526024068.db2.gz FAKXEQWJDSSBJO-JOCHJYFZSA-N 0 0 432.476 4.549 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984425 526030183 /nfs/dbraw/zinc/03/01/83/526030183.db2.gz DXHXZRZIZNQVEY-UHFFFAOYSA-N 0 0 432.476 4.964 50 30 IJEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020649444 526251420 /nfs/dbraw/zinc/25/14/20/526251420.db2.gz MFTMMLJPJKJNHH-LKEIMFIWSA-N 0 0 441.911 4.903 50 30 IJEARN Fc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCCCC3)n2)cc1 ZINC000013563280 526356268 /nfs/dbraw/zinc/35/62/68/526356268.db2.gz UNEMMXMXRGKFRM-ZVHZXABRSA-N 0 0 425.899 4.844 50 30 IJEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc([N+](=O)[O-])cc1 ZINC000001898172 526416099 /nfs/dbraw/zinc/41/60/99/526416099.db2.gz ORYITRVYHVEQKV-UHFFFAOYSA-N 0 0 445.456 4.751 50 30 IJEARN N#CC(F)(F)[C@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl ZINC000095682188 526429657 /nfs/dbraw/zinc/42/96/57/526429657.db2.gz LEALPJJULCBRTE-DMTCNVIQSA-N 0 0 433.318 4.734 50 30 IJEARN N#CC1(NC(=O)COC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CCCCC1 ZINC000058167035 526437352 /nfs/dbraw/zinc/43/73/52/526437352.db2.gz MNOUXBCVHFFRMY-UHFFFAOYSA-N 0 0 447.466 4.647 50 30 IJEARN N#CCCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1ccc(F)cc1 ZINC000036184413 526449391 /nfs/dbraw/zinc/44/93/91/526449391.db2.gz QYOBJWUNUFBGRI-UHFFFAOYSA-N 0 0 441.311 4.715 50 30 IJEARN N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(Cl)cc1)CC2 ZINC000069880066 526462225 /nfs/dbraw/zinc/46/22/25/526462225.db2.gz BKMQTDBNTOWLLL-VKAVYKQESA-N 0 0 445.906 4.562 50 30 IJEARN N#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F ZINC000100957997 526514386 /nfs/dbraw/zinc/51/43/86/526514386.db2.gz UYAKDDDHGRMLKH-JJYYJPOSSA-N 0 0 433.318 4.734 50 30 IJEARN N#Cc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4ccc5ncsc5c4)C3=O)c2c1 ZINC000077024405 526691092 /nfs/dbraw/zinc/69/10/92/526691092.db2.gz ADODDTOAYZXLGG-FBCYGCLPSA-N 0 0 446.538 4.781 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)c1 ZINC000021356481 526717863 /nfs/dbraw/zinc/71/78/63/526717863.db2.gz SVOUJSOAFBELOK-UHFFFAOYSA-N 0 0 436.500 4.547 50 30 IJEARN O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000013689214 526949556 /nfs/dbraw/zinc/94/95/56/526949556.db2.gz WZUMMPSFQUZBGL-PNHLSOANSA-N 0 0 430.939 4.587 50 30 IJEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009347787 527023386 /nfs/dbraw/zinc/02/33/86/527023386.db2.gz HHXHOBRBANHULC-HXPMCKFVSA-N 0 0 446.379 4.991 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1c(F)cccc1Cl ZINC000008992094 527124697 /nfs/dbraw/zinc/12/46/97/527124697.db2.gz ORVGFXDUNFFMCT-NDENLUEZSA-N 0 0 430.840 4.863 50 30 IJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253409844 527145204 /nfs/dbraw/zinc/14/52/04/527145204.db2.gz MNPJCNFGQWGYDN-BIFQTZPZSA-N 0 0 437.451 4.941 50 30 biogenic IJEARN N#CC1(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)CCCC1 ZINC000009125873 555509703 /nfs/dbraw/zinc/50/97/03/555509703.db2.gz XONKNVCCHWWXKX-UHFFFAOYSA-N 0 0 429.977 4.758 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br ZINC000000624419 555511728 /nfs/dbraw/zinc/51/17/28/555511728.db2.gz WXALYOQZEKPJKA-PMACEKPBSA-N 0 0 439.353 4.958 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000000651755 555522999 /nfs/dbraw/zinc/52/29/99/555522999.db2.gz RKSCFHHPXCLTBH-UUOWRZLLSA-N 0 0 435.495 4.759 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000000651877 555523305 /nfs/dbraw/zinc/52/33/05/555523305.db2.gz MAOINNGKGLUBGX-OSPHWJPCSA-N 0 0 435.495 4.759 50 30 IJEARN COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1Cl ZINC000000657728 555525818 /nfs/dbraw/zinc/52/58/18/555525818.db2.gz HMIWADGTJRWIEE-ZVHZXABRSA-N 0 0 444.940 4.548 50 30 IJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000000702587 555543223 /nfs/dbraw/zinc/54/32/23/555543223.db2.gz LAPPECMHNVXWLR-QFIPXVFZSA-N 0 0 433.529 4.886 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1OC ZINC000000707602 555545373 /nfs/dbraw/zinc/54/53/73/555545373.db2.gz PAGRLAYEIJBNRK-IQMFZBJNSA-N 0 0 437.923 4.883 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1cccnc1 ZINC000000959770 555590890 /nfs/dbraw/zinc/59/08/90/555590890.db2.gz VVFZYRADGDRKPK-IBGZPJMESA-N 0 0 444.560 4.658 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000001201714 555678811 /nfs/dbraw/zinc/67/88/11/555678811.db2.gz MUPICDCWFBMSGF-DJJJIMSYSA-N 0 0 436.335 4.684 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)C=Cc1ccccc1 ZINC000001220360 555685716 /nfs/dbraw/zinc/68/57/16/555685716.db2.gz RQDPDDWHELXZBW-NSFRLNINSA-N 0 0 426.428 4.777 50 30 IJEARN C=C1C(=O)c2cc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)cc2C(=O)C1C ZINC000001323667 555690032 /nfs/dbraw/zinc/69/00/32/555690032.db2.gz QUBNQEYMUMWMJR-UHFFFAOYSA-N 0 0 426.424 4.840 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccn2)cc1 ZINC000001414723 555694962 /nfs/dbraw/zinc/69/49/62/555694962.db2.gz XATZCNUFQJUAHZ-DEOSSOPVSA-N 0 0 437.499 4.692 50 30 IJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1Cl ZINC000001443412 555698134 /nfs/dbraw/zinc/69/81/34/555698134.db2.gz JLMASIYSUHFGTF-YIKPVDIZSA-N 0 0 440.927 4.970 50 30 IJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 ZINC000001456943 555699965 /nfs/dbraw/zinc/69/99/65/555699965.db2.gz BSDVNNBFMCFLDZ-BVZFJXPGSA-N 0 0 447.531 4.714 50 30 IJEARN CCCCCCCCSC1=CC(=O)C(Sc2nnnn2-c2ccccc2)=CC1=O ZINC000002023422 555727611 /nfs/dbraw/zinc/72/76/11/555727611.db2.gz JLNYHMQVIBTHRC-UHFFFAOYSA-N 0 0 428.583 4.768 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000002506426 555784838 /nfs/dbraw/zinc/78/48/38/555784838.db2.gz WZJQCONIQGKBIQ-AFUMVMLFSA-N 0 0 437.496 4.682 50 30 IJEARN COc1ccc(C=CC(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccccc3)N2)cc1 ZINC000002590532 555789195 /nfs/dbraw/zinc/78/91/95/555789195.db2.gz GISAAHUMUCSFQM-CQLKWFSRSA-N 0 0 449.514 4.993 50 30 aggregator,biogenic IJEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2cccc(Cl)c2)c1=O ZINC000034693478 555807594 /nfs/dbraw/zinc/80/75/94/555807594.db2.gz TUFCKIPYWMFHRY-UHFFFAOYSA-N 0 0 448.954 4.534 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002775334 555817514 /nfs/dbraw/zinc/81/75/14/555817514.db2.gz MWUHPVUASZZKHS-CJFMBICVSA-N 0 0 449.522 4.767 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002844994 555837286 /nfs/dbraw/zinc/83/72/86/555837286.db2.gz KYMUSLFZNSAOOI-UQBPGWFLSA-N 0 0 448.538 4.816 50 30 IJEARN COc1ccc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)cc1O ZINC000002860662 555844188 /nfs/dbraw/zinc/84/41/88/555844188.db2.gz XFAMJSBTHHESGH-RUZDIDTESA-N 0 0 442.515 4.710 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000002994133 555875793 /nfs/dbraw/zinc/87/57/93/555875793.db2.gz PCHDSCMEMKJBPF-IIBYNOLFSA-N 0 0 443.590 4.751 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013341 555880314 /nfs/dbraw/zinc/88/03/14/555880314.db2.gz KOOQLOCLRSQUQM-HSZRJFAPSA-N 0 0 446.503 4.942 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000003616518 555941080 /nfs/dbraw/zinc/94/10/80/555941080.db2.gz KUIWOBNIBDXGPN-MWTRTKDXSA-N 0 0 441.549 4.591 50 30 IJEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067874 555958014 /nfs/dbraw/zinc/95/80/14/555958014.db2.gz PZCGQZHVNMKSPW-JOCHJYFZSA-N 0 0 443.609 4.986 50 30 IJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000002791075 556143690 /nfs/dbraw/zinc/14/36/90/556143690.db2.gz YFINETCJHQLQCL-IFRROFPPSA-N 0 0 443.819 4.553 50 30 IJEARN CC(C)(C)c1ccc(C(=N)NOC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 ZINC000008618089 556192811 /nfs/dbraw/zinc/19/28/11/556192811.db2.gz DNEPBYHDEPHJOB-UHFFFAOYSA-N 0 0 430.430 4.666 50 30 IJEARN Cc1cc(N=NC(C)c2ccc(I)cc2)nc(-c2ccccc2)n1 ZINC000008927025 556234533 /nfs/dbraw/zinc/23/45/33/556234533.db2.gz HUPMLKWGUQFFLV-OEAKJJBVSA-N 0 0 428.277 4.893 50 30 IJEARN CCOc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000009971063 556319115 /nfs/dbraw/zinc/31/91/15/556319115.db2.gz GHYLIYFCPDCIKN-NRFANRHFSA-N 0 0 445.519 4.883 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000010035394 556322993 /nfs/dbraw/zinc/32/29/93/556322993.db2.gz ZGDTWVDSNLGVEU-FQEVSTJZSA-N 0 0 433.493 4.501 50 30 IJEARN Cc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000032765206 556332502 /nfs/dbraw/zinc/33/25/02/556332502.db2.gz REKFCGYKQSNLPW-JOCHJYFZSA-N 0 0 446.507 4.728 50 30 IJEARN N#C[C@@H](c1nc2ccccc2nc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765218 556332745 /nfs/dbraw/zinc/33/27/45/556332745.db2.gz PJHCKBABWZXCAI-FQEVSTJZSA-N 0 0 435.505 4.959 50 30 IJEARN N#C[C@H](c1nc2ccccc2nc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765219 556332765 /nfs/dbraw/zinc/33/27/65/556332765.db2.gz PJHCKBABWZXCAI-HXUWFJFHSA-N 0 0 435.505 4.959 50 30 IJEARN C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1cccs1 ZINC000011565531 556341924 /nfs/dbraw/zinc/34/19/24/556341924.db2.gz YHTKJZUFLYARBK-DHXXWJELSA-N 0 0 434.384 4.573 50 30 IJEARN COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1COc1cc(C)ccc1[N+](=O)[O-] ZINC000013960126 556347298 /nfs/dbraw/zinc/34/72/98/556347298.db2.gz TYIGPPALDDVINS-VMPITWQZSA-N 0 0 441.871 4.774 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012615778 556408555 /nfs/dbraw/zinc/40/85/55/556408555.db2.gz RDHHXBZJKZMGEP-QHCPKHFHSA-N 0 0 437.536 4.824 50 30 IJEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCN(C)CC3)/C2=N/C2CCCCC2)cc1 ZINC000022937240 556504996 /nfs/dbraw/zinc/50/49/96/556504996.db2.gz RFMPPYYNFHWXFK-UPIHBEMDSA-N 0 0 436.644 4.639 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015836815 556555558 /nfs/dbraw/zinc/55/55/58/556555558.db2.gz QLORMINIWQLKCW-QFIPXVFZSA-N 0 0 449.482 4.977 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C)cc2C)c1C ZINC000032971580 556589376 /nfs/dbraw/zinc/58/93/76/556589376.db2.gz RDLVKDFHTCBWME-UHFFFAOYSA-N 0 0 446.599 4.601 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCc1c(C)nn(CC)c1C ZINC000032972012 556589804 /nfs/dbraw/zinc/58/98/04/556589804.db2.gz HYMPOQPRGVCVEN-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2ccccc2OC)c1C ZINC000032972154 556590041 /nfs/dbraw/zinc/59/00/41/556590041.db2.gz ZNEFGJQFYDSLPK-UHFFFAOYSA-N 0 0 439.947 4.580 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(F)cc2)Nc2ccccc2OCC)c(C)n1 ZINC000032972779 556591534 /nfs/dbraw/zinc/59/15/34/556591534.db2.gz NUMSRZLMBPNNEH-UHFFFAOYSA-N 0 0 437.519 4.537 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972812 556591674 /nfs/dbraw/zinc/59/16/74/556591674.db2.gz MYCKZTODWOJGPV-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345381 556601048 /nfs/dbraw/zinc/60/10/48/556601048.db2.gz YKVSPWSTXCBDND-ACJLOTCBSA-N 0 0 439.581 4.870 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000033751068 556630486 /nfs/dbraw/zinc/63/04/86/556630486.db2.gz YACLROIYCJGUMG-UHFFFAOYSA-N 0 0 431.577 4.721 50 30 IJEARN COc1ccc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c(OC)c1OC ZINC000100638558 556636911 /nfs/dbraw/zinc/63/69/11/556636911.db2.gz DVILAGRDGAFAEG-FQEVSTJZSA-N 0 0 445.515 4.650 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000100648418 556639282 /nfs/dbraw/zinc/63/92/82/556639282.db2.gz MUERKKKJXRTXSK-HXOBKFHXSA-N 0 0 442.544 4.538 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016805636 556643709 /nfs/dbraw/zinc/64/37/09/556643709.db2.gz KWMAOKYOIQMNPJ-NRFANRHFSA-N 0 0 443.927 4.526 50 30 IJEARN CCOC(=O)C(=CNc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000100710791 556656329 /nfs/dbraw/zinc/65/63/29/556656329.db2.gz GJZYHYACPXPQHZ-LCYFTJDESA-N 0 0 427.215 4.783 50 30 IJEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000017103088 556667228 /nfs/dbraw/zinc/66/72/28/556667228.db2.gz KQTJJPWVNXYOPK-JJFYIABZSA-N 0 0 439.320 4.786 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000100795450 556674664 /nfs/dbraw/zinc/67/46/64/556674664.db2.gz GWLAQKOVDJNGSV-WJDWOHSUSA-N 0 0 431.897 4.598 50 30 IJEARN N#CC(C(=O)CCC(=O)[C@@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000018066625 556682728 /nfs/dbraw/zinc/68/27/28/556682728.db2.gz VGMMDEDWZHXPPI-OKILXGFUSA-N 0 0 430.514 4.739 50 30 IJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000018180098 556685888 /nfs/dbraw/zinc/68/58/88/556685888.db2.gz AGXIDCZJVQLGGY-LJQANCHMSA-N 0 0 436.427 4.651 50 30 IJEARN C=CCn1c(S[C@H](CC)C(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O ZINC000011149167 556731063 /nfs/dbraw/zinc/73/10/63/556731063.db2.gz RWIVUBWQKLKZAG-MRXNPFEDSA-N 0 0 431.558 4.909 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000003189171 556804060 /nfs/dbraw/zinc/80/40/60/556804060.db2.gz HNEPMXSNQSENFR-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C[C@@H](c1nnc(SCCOc2ccc(C#N)cc2)n1-c1ccccc1)N1CCCCC1 ZINC000011212332 556842770 /nfs/dbraw/zinc/84/27/70/556842770.db2.gz BIJBDWHLHMXBHL-IBGZPJMESA-N 0 0 433.581 4.857 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033088169 556855963 /nfs/dbraw/zinc/85/59/63/556855963.db2.gz PNOVFUUUUDKGLS-KRWDZBQOSA-N 0 0 432.505 4.530 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019867295 556934683 /nfs/dbraw/zinc/93/46/83/556934683.db2.gz MHVYNFWSDUPWPP-HSZRJFAPSA-N 0 0 425.525 4.548 50 30 IJEARN COc1cc(-c2cc(-c3ccccc3Br)nc(N)c2C#N)cc(OC)c1OC ZINC000020291011 557005752 /nfs/dbraw/zinc/00/57/52/557005752.db2.gz KRRMCLRTXZKWCS-UHFFFAOYSA-N 0 0 440.297 4.658 50 30 IJEARN Cc1cc(C(F)F)nc(SCC(=O)Nc2ccc(Br)cc2F)c1C#N ZINC000013960537 557008841 /nfs/dbraw/zinc/00/88/41/557008841.db2.gz CHZZIWDMSQXQOK-UHFFFAOYSA-N 0 0 430.249 4.832 50 30 IJEARN Cc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000032946210 557030881 /nfs/dbraw/zinc/03/08/81/557030881.db2.gz XICPNELMYWGRSE-UHFFFAOYSA-N 0 0 444.554 4.869 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccccn2)cc1OC ZINC000046126608 557038489 /nfs/dbraw/zinc/03/84/89/557038489.db2.gz MMUIADBLONZETQ-UHFFFAOYSA-N 0 0 446.551 4.794 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000017242775 557043247 /nfs/dbraw/zinc/04/32/47/557043247.db2.gz JPAUCXXOHMLOSD-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN C=CCOc1ccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1 ZINC000033272055 557050903 /nfs/dbraw/zinc/05/09/03/557050903.db2.gz JFBKJLZKYAAEPR-UHFFFAOYSA-N 0 0 434.517 4.618 50 30 IJEARN C=CCn1c(SCc2nc3ccccc3c(C)c2C(=O)OC)nc2ccccc2c1=O ZINC000017656222 557105350 /nfs/dbraw/zinc/10/53/50/557105350.db2.gz UWZWPPZNDVNTIG-UHFFFAOYSA-N 0 0 431.517 4.518 50 30 IJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1 ZINC000000713401 557144894 /nfs/dbraw/zinc/14/48/94/557144894.db2.gz USJFJCYRBXKELW-VJBWXMMDSA-N 0 0 442.353 4.848 50 30 IJEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1ccc(Br)cc1 ZINC000100825251 557189143 /nfs/dbraw/zinc/18/91/43/557189143.db2.gz HQSSJTGCTIYXBK-UHFFFAOYSA-N 0 0 445.276 4.554 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096321735 557199486 /nfs/dbraw/zinc/19/94/86/557199486.db2.gz VZUXUDFACAQOEH-QHCPKHFHSA-N 0 0 429.520 4.675 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc42)CC3)cc1 ZINC000011612180 557208611 /nfs/dbraw/zinc/20/86/11/557208611.db2.gz NTTTZNRLHRIHJR-UHFFFAOYSA-N 0 0 432.545 4.553 50 30 IJEARN O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000100053732 557218017 /nfs/dbraw/zinc/21/80/17/557218017.db2.gz MSZAVJVUUUFGQX-NFRIGNNNSA-N 0 0 444.472 4.778 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000018166992 557244859 /nfs/dbraw/zinc/24/48/59/557244859.db2.gz ULAONIAVXRTBIJ-HXUWFJFHSA-N 0 0 449.304 4.623 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000101502785 557289862 /nfs/dbraw/zinc/28/98/62/557289862.db2.gz YPGUQHRFLCYIHA-MOBKVPTQSA-N 0 0 446.890 4.925 50 30 IJEARN CCOCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N/c1ccccc1 ZINC000101550601 557291024 /nfs/dbraw/zinc/29/10/24/557291024.db2.gz AYNIAMRTTOQSLJ-YISMEOAQSA-N 0 0 447.354 4.795 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(C)c1 ZINC000002858667 557312583 /nfs/dbraw/zinc/31/25/83/557312583.db2.gz QHKJNOKZVULKSB-UHFFFAOYSA-N 0 0 449.605 4.982 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC ZINC000002815644 557318206 /nfs/dbraw/zinc/31/82/06/557318206.db2.gz BQYDFPOOMRSWQY-PDGQHHTCSA-N 0 0 429.881 4.610 50 30 IJEARN CC1(C)C[C@@]2(O)C[C@](C)(CC3=C2C(=O)/C(=N/NC(=S)Nc2ccccc2)C(C)(C)C3)C1 ZINC000103750321 557318244 /nfs/dbraw/zinc/31/82/44/557318244.db2.gz LURVMUUMTGQCDG-HEKMFBHZSA-N 0 0 439.625 4.976 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102535081 557344932 /nfs/dbraw/zinc/34/49/32/557344932.db2.gz JDFNJFNOLUPQBB-MOBKVPTQSA-N 0 0 432.451 4.636 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102537102 557346100 /nfs/dbraw/zinc/34/61/00/557346100.db2.gz GVHDDYWVXCYEEQ-YDJIHCHBSA-N 0 0 446.484 4.833 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102517624 557350992 /nfs/dbraw/zinc/35/09/92/557350992.db2.gz UBIABAWBMUVICY-WZLGSTDNSA-N 0 0 425.484 4.632 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 ZINC000044167378 557364911 /nfs/dbraw/zinc/36/49/11/557364911.db2.gz ZPBUVFXSADIMLU-UHFFFAOYSA-N 0 0 432.955 4.855 50 30 IJEARN CCOC(=O)COc1c(/C=N\c2cccc(Cl)c2)cc(Br)cc1OC ZINC000100219050 557370501 /nfs/dbraw/zinc/37/05/01/557370501.db2.gz CPQBCOAVFGTSEX-FBHDLOMBSA-N 0 0 426.694 4.804 50 30 IJEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102730882 557371462 /nfs/dbraw/zinc/37/14/62/557371462.db2.gz AAYHEUJSSQTUAT-IBOXJLQUSA-N 0 0 435.288 4.978 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735374 557373000 /nfs/dbraw/zinc/37/30/00/557373000.db2.gz STAWKSGLCMVKCJ-SOIUSXPSSA-N 0 0 443.474 4.771 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102711159 557373635 /nfs/dbraw/zinc/37/36/35/557373635.db2.gz XFHWSIIVVATRSO-MOBKVPTQSA-N 0 0 446.503 4.915 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102862698 557403232 /nfs/dbraw/zinc/40/32/32/557403232.db2.gz YFHXNANXYMVFAD-MRJHHRETSA-N 0 0 427.928 4.922 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 ZINC000100455274 557403591 /nfs/dbraw/zinc/40/35/91/557403591.db2.gz QVBCIMMCPPVYJW-HOGKFDNTSA-N 0 0 449.890 4.984 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102933378 557413385 /nfs/dbraw/zinc/41/33/85/557413385.db2.gz YQRGWDXYTJCPNT-SBXHHDGASA-N 0 0 442.515 4.801 50 30 IJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC ZINC000100540973 557426070 /nfs/dbraw/zinc/42/60/70/557426070.db2.gz FVBVYAFBZSBRCQ-WOJGMQOQSA-N 0 0 427.298 4.829 50 30 IJEARN CC/N=C1\S/C(=C\c2ccc(OCCOc3ccccc3)c(OCC)c2)C(=O)N1CC ZINC000103748885 557441478 /nfs/dbraw/zinc/44/14/78/557441478.db2.gz JIMMDGAROLUHEK-ISSOZRQYSA-N 0 0 440.565 4.855 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000104004718 557448814 /nfs/dbraw/zinc/44/88/14/557448814.db2.gz OHZJRFPOAVXLMJ-IYGWJSLMSA-N 0 0 449.547 4.592 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104112067 557450706 /nfs/dbraw/zinc/45/07/06/557450706.db2.gz VZAMJRPSGDWCKU-MRJHHRETSA-N 0 0 432.407 4.669 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(F)cc2)C1 ZINC000044859128 557538319 /nfs/dbraw/zinc/53/83/19/557538319.db2.gz LSBPREWKPCJAIC-JOCHJYFZSA-N 0 0 430.483 4.933 50 30 IJEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C(C)C)cc2)cc1 ZINC000045939749 557548631 /nfs/dbraw/zinc/54/86/31/557548631.db2.gz KEUXKXYEXXEINQ-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000002989851 557660228 /nfs/dbraw/zinc/66/02/28/557660228.db2.gz KQWNVZICPYUMHA-HYARGMPZSA-N 0 0 444.468 4.997 50 30 IJEARN CNC(=O)COc1ccc(NC(=O)C(=O)Nc2cc(-c3ccccc3C)nn2C)c(C)c1 ZINC000328595022 557805813 /nfs/dbraw/zinc/80/58/13/557805813.db2.gz IQUQKHVABMPFBJ-UHFFFAOYSA-N 0 0 435.484 4.545 50 30 IJEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1cccc(Br)c1 ZINC000008845220 562965157 /nfs/dbraw/zinc/96/51/57/562965157.db2.gz ABGMITMYORNSAS-NRFANRHFSA-N 0 0 438.325 4.893 50 30 IJEARN Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@@H]2c1ccccc1 ZINC000009215614 562968167 /nfs/dbraw/zinc/96/81/67/562968167.db2.gz BKJFEKHXUXKSGZ-SGYITJBJSA-N 0 0 449.470 4.667 50 30 IJEARN C=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 ZINC000010524250 562978716 /nfs/dbraw/zinc/97/87/16/562978716.db2.gz ZJSPMCSZNOZLNE-JLHYYAGUSA-N 0 0 448.544 4.954 50 30 IJEARN CCCCOc1ccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027572193 563044418 /nfs/dbraw/zinc/04/44/18/563044418.db2.gz FETITFOWBKBGIU-UHFFFAOYSA-N 0 0 446.547 4.995 50 30 IJEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950984 568645295 /nfs/dbraw/zinc/64/52/95/568645295.db2.gz CPDAJYWNJVSGSL-HSZRJFAPSA-N 0 0 430.508 4.524 50 30 IJEARN CC(C)c1nc2cc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)ccc2o1 ZINC000025302549 568652738 /nfs/dbraw/zinc/65/27/38/568652738.db2.gz JOXCPLRVAQMJLJ-UHFFFAOYSA-N 0 0 445.479 4.926 50 30 IJEARN CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)s1 ZINC000001089414 568657013 /nfs/dbraw/zinc/65/70/13/568657013.db2.gz PMPUKRPNGLKHBU-UHFFFAOYSA-N 0 0 449.483 4.784 50 30 IJEARN CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000001127636 568659810 /nfs/dbraw/zinc/65/98/10/568659810.db2.gz ZZBVMGFDQFHUGN-CYBMUJFWSA-N 0 0 443.594 4.669 50 30 IJEARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)CCCC1=O ZINC000001103119 568660408 /nfs/dbraw/zinc/66/04/08/568660408.db2.gz HZSLBWNSUQLBSZ-UHFFFAOYSA-N 0 0 448.338 4.972 50 30 IJEARN N#Cc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c(F)c1 ZINC000001255981 568775128 /nfs/dbraw/zinc/77/51/28/568775128.db2.gz SOOBFQSJNUKOMM-UHFFFAOYSA-N 0 0 437.228 4.915 50 30 IJEARN CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1=C(NC(C)C)C(=O)c2ccccc2C1=O ZINC000004108658 568775648 /nfs/dbraw/zinc/77/56/48/568775648.db2.gz ZEDYFHBDEVGHBE-UHFFFAOYSA-N 0 0 431.319 4.631 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016730582 568792327 /nfs/dbraw/zinc/79/23/27/568792327.db2.gz VWSQXGILLQTQLB-DEOSSOPVSA-N 0 0 449.547 4.990 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1OC ZINC000009204943 568817868 /nfs/dbraw/zinc/81/78/68/568817868.db2.gz JMCBSHGXLBRBGC-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000001451372 568818593 /nfs/dbraw/zinc/81/85/93/568818593.db2.gz QCZLQSWNFYFLJJ-JOCHJYFZSA-N 0 0 448.906 4.831 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(C)c1 ZINC000009499721 568819020 /nfs/dbraw/zinc/81/90/20/568819020.db2.gz PXZOGPQBHCZPOT-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000009805869 568819363 /nfs/dbraw/zinc/81/93/63/568819363.db2.gz CEZPPVPLFSOVQB-SFHVURJKSA-N 0 0 448.508 4.583 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000001469765 568820566 /nfs/dbraw/zinc/82/05/66/568820566.db2.gz WQOZIWHDWKUWBB-XMMPIXPASA-N 0 0 442.515 4.876 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719627 568832245 /nfs/dbraw/zinc/83/22/45/568832245.db2.gz FTKNQBILYYCCDE-UHFFFAOYSA-N 0 0 437.546 4.943 50 30 IJEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000985756 568832587 /nfs/dbraw/zinc/83/25/87/568832587.db2.gz AWVMNKKQEGCAJM-UHFFFAOYSA-N 0 0 440.590 4.860 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O ZINC000001150291 568833095 /nfs/dbraw/zinc/83/30/95/568833095.db2.gz YMRWHIHSZNIISF-WOJGMQOQSA-N 0 0 429.339 4.835 50 30 IJEARN CCOc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1 ZINC000001445967 568833778 /nfs/dbraw/zinc/83/37/78/568833778.db2.gz YYUTXXMBHSAWJZ-LJQANCHMSA-N 0 0 432.636 4.714 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000002227237 568834901 /nfs/dbraw/zinc/83/49/01/568834901.db2.gz ZXIPSXFBZGCRAL-UHFFFAOYSA-N 0 0 449.399 4.610 50 30 IJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002399701 568835210 /nfs/dbraw/zinc/83/52/10/568835210.db2.gz IVDWNGJZGILLIK-FQEVSTJZSA-N 0 0 430.485 4.873 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(F)cc1F)sc1c2CCCC1 ZINC000002373836 568835236 /nfs/dbraw/zinc/83/52/36/568835236.db2.gz HONTYPWFUDTCMO-UHFFFAOYSA-N 0 0 447.532 4.532 50 30 IJEARN COC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CC[C@@]2(C)[C@H]1CC[C@@H]2OC(C)(C)C ZINC000071786423 568843571 /nfs/dbraw/zinc/84/35/71/568843571.db2.gz BSECHEIYCSFYAP-LTMIRXACSA-N 0 0 436.570 4.521 50 30 IJEARN COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](/N=C\c1ccccc1)CC2 ZINC000104250772 568843681 /nfs/dbraw/zinc/84/36/81/568843681.db2.gz IHVMRCPFTAYPNY-UXLQVQPCSA-N 0 0 431.488 4.552 50 30 IJEARN CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(C)ncn1C ZINC000102313203 568843720 /nfs/dbraw/zinc/84/37/20/568843720.db2.gz HXSJCGBTKQIGKM-GYHWCHFESA-N 0 0 426.671 4.945 50 30 IJEARN C=CCn1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1ccccc1OC ZINC000023525058 568860089 /nfs/dbraw/zinc/86/00/89/568860089.db2.gz XTWMBHRGGAQIJV-UHFFFAOYSA-N 0 0 435.505 4.552 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1C1CC1 ZINC000027128641 568862945 /nfs/dbraw/zinc/86/29/45/568862945.db2.gz AEYBGCJOVKKIED-UHFFFAOYSA-N 0 0 447.564 4.633 50 30 IJEARN COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000016406039 568893670 /nfs/dbraw/zinc/89/36/70/568893670.db2.gz SLBIPYHPHKORSW-NTUHNPAUSA-N 0 0 433.485 4.539 50 30 IJEARN Cc1nc2sc3c(c2c(SCC(=O)Nc2sc4c(c2C#N)CCC4)n1)CCC3 ZINC000001801651 568908528 /nfs/dbraw/zinc/90/85/28/568908528.db2.gz NTTMNYRNGUMLIR-UHFFFAOYSA-N 0 0 426.592 4.641 50 30 IJEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OC)c(OCc3ccccc3)c2)cc1 ZINC000239174362 568910735 /nfs/dbraw/zinc/91/07/35/568910735.db2.gz PXBFEAZUEIFSCE-UHFFFAOYSA-N 0 0 446.532 4.712 50 30 IJEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)N2CCc3ccccc3C2)CC1 ZINC000064473759 568930473 /nfs/dbraw/zinc/93/04/73/568930473.db2.gz YMJNDWMZVVNPLN-UHFFFAOYSA-N 0 0 430.939 4.561 50 30 IJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(Cl)cc2F)CC1 ZINC000064473749 568930528 /nfs/dbraw/zinc/93/05/28/568930528.db2.gz ZGZFASZKQDSOOJ-UHFFFAOYSA-N 0 0 426.854 4.893 50 30 IJEARN Cc1nc2ccccc2c(C)c1CC(=O)Nc1c(I)cccc1C#N ZINC000089568316 568937783 /nfs/dbraw/zinc/93/77/83/568937783.db2.gz BKOTVUUVGDMZCA-UHFFFAOYSA-N 0 0 441.272 4.509 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2ccccc2c1=O ZINC000089577954 568937995 /nfs/dbraw/zinc/93/79/95/568937995.db2.gz MKGVISXLFYAIKR-UHFFFAOYSA-N 0 0 433.533 4.617 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)C1CCCCC1 ZINC000006671024 568946640 /nfs/dbraw/zinc/94/66/40/568946640.db2.gz FEBRHHZDOLEQPN-UHFFFAOYSA-N 0 0 426.532 4.851 50 30 IJEARN COc1cc(-c2ccc(F)cc2)nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc21 ZINC000065114711 569106554 /nfs/dbraw/zinc/10/65/54/569106554.db2.gz HTDXBOLPDIGUTF-UHFFFAOYSA-N 0 0 433.464 4.722 50 30 IJEARN N#Cc1ccc(NC2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)nc1 ZINC000170598382 569142372 /nfs/dbraw/zinc/14/23/72/569142372.db2.gz IUUBGXYYXRLPCV-UHFFFAOYSA-N 0 0 433.339 4.522 50 30 IJEARN Cc1ccc(-c2csc3c2nc(SCC(=O)Nc2ccc(C#N)cc2)n(C)c3=O)cc1 ZINC000016846115 569162609 /nfs/dbraw/zinc/16/26/09/569162609.db2.gz URXGNQJSZZBARU-UHFFFAOYSA-N 0 0 446.557 4.573 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c3ccccc3[nH]c2c1=O ZINC000017120647 569174267 /nfs/dbraw/zinc/17/42/67/569174267.db2.gz ROAOGCDNECNPIX-UHFFFAOYSA-N 0 0 438.940 4.756 50 30 IJEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc(OC)c1OC ZINC000002097130 569179232 /nfs/dbraw/zinc/17/92/32/569179232.db2.gz AEQRXXZBBJIJDG-MFOYZWKCSA-N 0 0 438.457 4.609 50 30 biogenic IJEARN COc1cc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000252427005 569183287 /nfs/dbraw/zinc/18/32/87/569183287.db2.gz QSEYNUDVAPFBDJ-UHFFFAOYSA-N 0 0 427.504 4.823 50 30 IJEARN CCN1C(=O)/C(=C\c2cc(Br)ccc2O)SC1=Nc1ccc(OC)cc1 ZINC000252597045 569193297 /nfs/dbraw/zinc/19/32/97/569193297.db2.gz COHDXUKTNDSKID-XADZQOGUSA-N 0 0 433.327 4.787 50 30 IJEARN COc1cc2c(cc1/C=C1/SC(=Nc3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000252624435 569202626 /nfs/dbraw/zinc/20/26/26/569202626.db2.gz PNUXZIPIYUDPNI-GZOYOVAUSA-N 0 0 436.411 4.677 50 30 IJEARN CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252624952 569203092 /nfs/dbraw/zinc/20/30/92/569203092.db2.gz PYYUBFNTSIZORH-UBLAJHMLSA-N 0 0 445.338 4.860 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252635570 569207957 /nfs/dbraw/zinc/20/79/57/569207957.db2.gz WYXYTOKLEOVIAK-IBGZPJMESA-N 0 0 443.956 4.803 50 30 IJEARN COc1ccc(/C=C2/SC(=Nc3ccc(Br)cc3)N(C)C2=O)c(OC)c1 ZINC000252643531 569209481 /nfs/dbraw/zinc/20/94/81/569209481.db2.gz ZVOIDVANGPUXAT-CZXUSHBOSA-N 0 0 433.327 4.700 50 30 IJEARN O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002255505 569216768 /nfs/dbraw/zinc/21/67/68/569216768.db2.gz MQCXBXSDNMCFGS-UHFFFAOYSA-N 0 0 448.818 4.756 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002273018 569217789 /nfs/dbraw/zinc/21/77/89/569217789.db2.gz NPXLUVWKJDVGOG-LSIOVLHASA-N 0 0 425.554 4.728 50 30 IJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 ZINC000002342087 569275171 /nfs/dbraw/zinc/27/51/71/569275171.db2.gz WVLYYCLQXBFWBO-UHFFFAOYSA-N 0 0 448.329 4.967 50 30 IJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(Cl)cc1F ZINC000000662257 569284868 /nfs/dbraw/zinc/28/48/68/569284868.db2.gz VLTZUQTVNOSGHR-UHFFFAOYSA-N 0 0 441.871 4.872 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1cccs1 ZINC000008636912 569290077 /nfs/dbraw/zinc/29/00/77/569290077.db2.gz FIGXBVIDIFJVQF-LBPRGKRZSA-N 0 0 443.623 4.815 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2Cl)c1C#N ZINC000009096415 569293686 /nfs/dbraw/zinc/29/36/86/569293686.db2.gz TWWWMIKKYGSEMU-UHFFFAOYSA-N 0 0 440.750 4.555 50 30 IJEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002383946 569293945 /nfs/dbraw/zinc/29/39/45/569293945.db2.gz CHPNLBXGOFPKMK-NEZLHVBRSA-N 0 0 442.567 4.875 50 30 IJEARN COC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002384482 569294274 /nfs/dbraw/zinc/29/42/74/569294274.db2.gz LJOMXDWIGKEMBY-JOCHJYFZSA-N 0 0 439.562 4.720 50 30 IJEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000027794060 569299436 /nfs/dbraw/zinc/29/94/36/569299436.db2.gz KBXQDLCEBDMEMC-OAQYLSRUSA-N 0 0 430.533 4.913 50 30 IJEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002415604 569301409 /nfs/dbraw/zinc/30/14/09/569301409.db2.gz KBCGJEZIPXEHMP-IBGZPJMESA-N 0 0 442.475 4.560 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1ccccc1 ZINC000002420696 569301993 /nfs/dbraw/zinc/30/19/93/569301993.db2.gz AMCJDYSQXQWPRE-JOCHJYFZSA-N 0 0 436.515 4.883 50 30 IJEARN CCOC(=O)Cc1csc(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000011387824 569302137 /nfs/dbraw/zinc/30/21/37/569302137.db2.gz UIOZMFBMLUMOFD-ONDHQXCVSA-N 0 0 430.595 4.610 50 30 IJEARN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(C#N)c1 ZINC000013014191 569306296 /nfs/dbraw/zinc/30/62/96/569306296.db2.gz DMJQPOQFAJMFIF-UHFFFAOYSA-N 0 0 425.897 4.573 50 30 IJEARN CCCC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)n2)cc1 ZINC000013108262 569310142 /nfs/dbraw/zinc/31/01/42/569310142.db2.gz IVRQCTWLCOPTAV-HNNXBMFYSA-N 0 0 434.521 4.826 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000020000944 569332207 /nfs/dbraw/zinc/33/22/07/569332207.db2.gz YFDJEOQVBAKBFE-JOCHJYFZSA-N 0 0 427.541 4.650 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCOCC2)cc1 ZINC000020074759 569333822 /nfs/dbraw/zinc/33/38/22/569333822.db2.gz CUMCEZHBZAPFSN-UHFFFAOYSA-N 0 0 435.564 4.923 50 30 IJEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1NCCc1ccc(Cl)cc1 ZINC000095940485 569375335 /nfs/dbraw/zinc/37/53/35/569375335.db2.gz GLBPBYHDOSJBIQ-UHFFFAOYSA-N 0 0 439.924 4.723 50 30 IJEARN N#Cc1c(N)c2c(cc1-c1ccccc1)c1c(N)c(C(=O)c3ccccc3)sc1[nH]c2=O ZINC000096562180 569401062 /nfs/dbraw/zinc/40/10/62/569401062.db2.gz QKMQJLOBIDBHTL-UHFFFAOYSA-N 0 0 436.496 4.677 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052620 569406814 /nfs/dbraw/zinc/40/68/14/569406814.db2.gz ZYMOLLKMKRGOHF-BXKMTCNYSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C ZINC000028182454 569408600 /nfs/dbraw/zinc/40/86/00/569408600.db2.gz VKYHRZAQGUHHKK-RSAKMCAJSA-N 0 0 446.547 4.987 50 30 IJEARN CCCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003261037 569443233 /nfs/dbraw/zinc/44/32/33/569443233.db2.gz CFLMBEPXXMAMDN-UHFFFAOYSA-N 0 0 428.452 4.807 50 30 IJEARN C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[nH]2)nnc1C1CCCCC1 ZINC000003354482 569447545 /nfs/dbraw/zinc/44/75/45/569447545.db2.gz ZOOGDKUAQNILCW-UHFFFAOYSA-N 0 0 443.598 4.613 50 30 IJEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1CCc1ccc(Cl)cc1 ZINC000003372859 569448567 /nfs/dbraw/zinc/44/85/67/569448567.db2.gz YVMGOXZHCYUYMJ-JOCHJYFZSA-N 0 0 428.923 4.712 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000003444561 569451354 /nfs/dbraw/zinc/45/13/54/569451354.db2.gz OAEXZZKAGHQPTA-AWEZNQCLSA-N 0 0 437.590 4.591 50 30 IJEARN C=CCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 ZINC000003611175 569454998 /nfs/dbraw/zinc/45/49/98/569454998.db2.gz IBJUCNITXQUDNP-UHFFFAOYSA-N 0 0 440.952 4.651 50 30 IJEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 ZINC000218095516 569456308 /nfs/dbraw/zinc/45/63/08/569456308.db2.gz MURJWQPWOUQLIQ-QFIPXVFZSA-N 0 0 445.515 4.501 50 30 biogenic IJEARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1 ZINC000059121873 569459128 /nfs/dbraw/zinc/45/91/28/569459128.db2.gz ALRKOKZDWPDCCE-INIZCTEOSA-N 0 0 441.457 4.506 50 30 IJEARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2ccccc2C#N)CC1 ZINC000059258442 569460623 /nfs/dbraw/zinc/46/06/23/569460623.db2.gz WMLUZETXVZAXOX-INIZCTEOSA-N 0 0 441.457 4.506 50 30 IJEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccccc3F)c(OC)c2)nc1C ZINC000004291128 569461881 /nfs/dbraw/zinc/46/18/81/569461881.db2.gz ALBPIHNJOHKOOP-WYMPLXKRSA-N 0 0 443.500 4.801 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1 ZINC000066437763 569462171 /nfs/dbraw/zinc/46/21/71/569462171.db2.gz BOZUMDPIJKNRQK-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2OC)cc1 ZINC000066437677 569462200 /nfs/dbraw/zinc/46/22/00/569462200.db2.gz NTXPTYKVPITLIN-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OC ZINC000008695507 569470234 /nfs/dbraw/zinc/47/02/34/569470234.db2.gz YWQIWEBEMACHPT-PCLIKHOPSA-N 0 0 441.495 4.822 50 30 IJEARN CO/N=C\[C@H](/C=N/OCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008781609 569475676 /nfs/dbraw/zinc/47/56/76/569475676.db2.gz UPJMUANOWZKVRH-NOGUFOJKSA-N 0 0 449.743 4.624 50 30 IJEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000008816941 569476870 /nfs/dbraw/zinc/47/68/70/569476870.db2.gz KTTAVZUOONNVCV-UKTHLTGXSA-N 0 0 448.471 4.836 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000008826827 569477609 /nfs/dbraw/zinc/47/76/09/569477609.db2.gz KQYCITQJSGVRPR-IBGZPJMESA-N 0 0 438.480 4.691 50 30 IJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000008861279 569479999 /nfs/dbraw/zinc/47/99/99/569479999.db2.gz JWEXTHSOTOEPJW-OAQYLSRUSA-N 0 0 446.532 4.741 50 30 IJEARN N#CCn1c(CSc2nnc(-c3ccco3)n2C2CCCCC2)nc2ccccc2c1=O ZINC000008862340 569480129 /nfs/dbraw/zinc/48/01/29/569480129.db2.gz KJGGGGBJFOTCES-UHFFFAOYSA-N 0 0 446.536 4.569 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000008901754 569484353 /nfs/dbraw/zinc/48/43/53/569484353.db2.gz HGWBNRVJJKNSKT-NRFANRHFSA-N 0 0 433.847 4.852 50 30 IJEARN O=C(C=Cc1ccco1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922931 569487001 /nfs/dbraw/zinc/48/70/01/569487001.db2.gz STAQIVISCRLDLB-YVSHKSEASA-N 0 0 442.298 4.993 50 30 IJEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008926078 569487239 /nfs/dbraw/zinc/48/72/39/569487239.db2.gz IZVCSEOINBFOOD-CYXNTTPDSA-N 0 0 431.495 4.979 50 30 IJEARN C=CCN1c2ccc(NC(=O)c3ccccc3Br)cc2OCC(C)(C)C1=O ZINC000008958781 569490239 /nfs/dbraw/zinc/49/02/39/569490239.db2.gz VLILYYZVJWTERQ-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN C[C@@H](SCc1ccccc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000040140469 569491593 /nfs/dbraw/zinc/49/15/93/569491593.db2.gz JOGJJNAZLPXOAN-CQSZACIVSA-N 0 0 426.592 4.962 50 30 IJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000008990134 569494987 /nfs/dbraw/zinc/49/49/87/569494987.db2.gz YBWHNVDTXXBYME-ZDLGFXPLSA-N 0 0 431.282 4.786 50 30 IJEARN C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1[C@H]1COc2ccccc2O1 ZINC000009056805 569499123 /nfs/dbraw/zinc/49/91/23/569499123.db2.gz IKCMDFZHDSJASA-HXUWFJFHSA-N 0 0 432.505 4.924 50 30 IJEARN CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000245230698 569499994 /nfs/dbraw/zinc/49/99/94/569499994.db2.gz WYERMHWZXJPBRY-GLOJMNGXSA-N 0 0 442.593 4.847 50 30 IJEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245309068 569502562 /nfs/dbraw/zinc/50/25/62/569502562.db2.gz AKUJOPCVVSTSBO-CYXNTTPDSA-N 0 0 445.478 4.763 50 30 IJEARN C=CCN(C(=O)CSc1nncn1-c1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000009127199 569505173 /nfs/dbraw/zinc/50/51/73/569505173.db2.gz ZLIXETUVIFKCIP-UHFFFAOYSA-N 0 0 433.562 4.702 50 30 IJEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1cccc2ccccc21 ZINC000009233423 569513876 /nfs/dbraw/zinc/51/38/76/569513876.db2.gz DKWWYOXWFGPZBB-OPEKNORGSA-N 0 0 437.297 4.664 50 30 IJEARN Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1 ZINC000009234060 569513948 /nfs/dbraw/zinc/51/39/48/569513948.db2.gz YGOKKWDZAPQKSM-CIAFOILYSA-N 0 0 443.484 4.802 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 ZINC000009272177 569517901 /nfs/dbraw/zinc/51/79/01/569517901.db2.gz HNJZIBNJLPNIBR-HSZRJFAPSA-N 0 0 428.488 4.544 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 ZINC000009302109 569520736 /nfs/dbraw/zinc/52/07/36/569520736.db2.gz FCHOMNSEIPEXEG-KRWDZBQOSA-N 0 0 426.519 4.613 50 30 IJEARN Cc1ccc(/N=C2/S/C(=C\c3cc4c(cc3Br)OCO4)C(=O)N2C)cc1 ZINC000009305107 569521224 /nfs/dbraw/zinc/52/12/24/569521224.db2.gz LLAIWTKRGGUJRS-PBOSUUDUSA-N 0 0 431.311 4.720 50 30 IJEARN CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009312490 569521867 /nfs/dbraw/zinc/52/18/67/569521867.db2.gz OILSGAYRKYESQE-PPPMLJSVSA-N 0 0 440.525 4.628 50 30 IJEARN C=CCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 ZINC000009373503 569527065 /nfs/dbraw/zinc/52/70/65/569527065.db2.gz KIDNZDVEGQWVNP-UHFFFAOYSA-N 0 0 443.566 4.583 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009374910 569527178 /nfs/dbraw/zinc/52/71/78/569527178.db2.gz PZAUADAGQRXCDP-XDHUDOTRSA-N 0 0 449.547 4.748 50 30 biogenic IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009380278 569527864 /nfs/dbraw/zinc/52/78/64/569527864.db2.gz JCJDIPRXMQAIOC-OAQYLSRUSA-N 0 0 432.407 4.825 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000009436377 569534871 /nfs/dbraw/zinc/53/48/71/569534871.db2.gz ZYLPLWWVPSYZQK-UUFSLDAJSA-N 0 0 426.428 4.777 50 30 IJEARN C=CCN(Cc1cc(C(C)=O)ccc1OC)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009491407 569540325 /nfs/dbraw/zinc/54/03/25/569540325.db2.gz AQFZOBHMHTYBID-UHFFFAOYSA-N 0 0 428.337 4.582 50 30 IJEARN N#Cc1ccc(-n2c(=O)c3ccccc3nc2SCCCOc2ccc(F)cc2)cc1 ZINC000009512110 569542927 /nfs/dbraw/zinc/54/29/27/569542927.db2.gz KLHUATZDHUYNLW-UHFFFAOYSA-N 0 0 431.492 4.958 50 30 IJEARN Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000009553773 569546710 /nfs/dbraw/zinc/54/67/10/569546710.db2.gz KBKGHPVBXZTJRC-QGZVFWFLSA-N 0 0 448.338 4.767 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1 ZINC000009585868 569549584 /nfs/dbraw/zinc/54/95/84/569549584.db2.gz VYMOJLLGIWGMCU-UHFFFAOYSA-N 0 0 449.923 4.842 50 30 IJEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nnc1-c1ccc(OC)cc1 ZINC000009644199 569555992 /nfs/dbraw/zinc/55/59/92/569555992.db2.gz UXSJSBZSNJTUKY-UHFFFAOYSA-N 0 0 436.581 4.507 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nncn2-c2ccccc2)c1C#N ZINC000009647359 569556468 /nfs/dbraw/zinc/55/64/68/569556468.db2.gz JNDFURPNONZZKZ-UHFFFAOYSA-N 0 0 434.569 4.793 50 30 IJEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2ccc(Cl)cc2)s1 ZINC000009659578 569556686 /nfs/dbraw/zinc/55/66/86/569556686.db2.gz DZXHGDFCBFYQGY-LSFURLLWSA-N 0 0 426.841 4.924 50 30 IJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000009670121 569558214 /nfs/dbraw/zinc/55/82/14/569558214.db2.gz DKQQAOAILWIEMT-UHFFFAOYSA-N 0 0 434.565 4.626 50 30 IJEARN N#Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 ZINC000009698192 569561203 /nfs/dbraw/zinc/56/12/03/569561203.db2.gz IYEYEIQHBQMKDE-UHFFFAOYSA-N 0 0 445.422 4.630 50 30 IJEARN CCCC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(=O)CCC)n2cnnc2S1 ZINC000009737547 569564774 /nfs/dbraw/zinc/56/47/74/569564774.db2.gz GWWWTSIGJGXDMU-UHFFFAOYSA-N 0 0 425.341 4.693 50 30 IJEARN N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 ZINC000009764345 569566700 /nfs/dbraw/zinc/56/67/00/569566700.db2.gz XPLNSPRUIGCMMH-UHFFFAOYSA-N 0 0 427.529 4.995 50 30 IJEARN Cc1csc2nc(CSc3nc4c(c(-c5ccco5)c3C#N)CCCC4)cc(=O)n12 ZINC000009961505 569575664 /nfs/dbraw/zinc/57/56/64/569575664.db2.gz APMCDVKNQWUXAZ-UHFFFAOYSA-N 0 0 434.546 4.762 50 30 IJEARN COc1ccc(Cn2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1OC ZINC000010415778 569581986 /nfs/dbraw/zinc/58/19/86/569581986.db2.gz LVDIDDPUHZMLSR-UHFFFAOYSA-N 0 0 443.528 4.626 50 30 IJEARN CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 ZINC000008671156 533417295 /nfs/dbraw/zinc/41/72/95/533417295.db2.gz HKOBMBXYMMXWLT-RPPGKUMJSA-N 0 0 442.825 4.563 50 30 IJEARN C=C(C)CN1C(=O)/C(=C/c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S ZINC000098002433 518602097 /nfs/dbraw/zinc/60/20/97/518602097.db2.gz KTQIYRHFBFFVIE-PXNMLYILSA-N 0 0 433.555 4.744 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1 ZINC000012896680 518617476 /nfs/dbraw/zinc/61/74/76/518617476.db2.gz MFPGXARIFRRLBL-UHFFFAOYSA-N 0 0 445.471 4.734 50 30 biogenic IJEARN C=C(C)Cn1c(SCCC(C)C)nc2ccc(I)cc2c1=O ZINC000002438653 518640782 /nfs/dbraw/zinc/64/07/82/518640782.db2.gz FVPNYRGQZOWQOB-UHFFFAOYSA-N 0 0 428.339 4.715 50 30 IJEARN C=CCCC(=O)N(Cc1ccc(OC2Cc3ccccc3C2)c(OC)c1)C[C@H]1CCCO1 ZINC000012281061 518692616 /nfs/dbraw/zinc/69/26/16/518692616.db2.gz MRZSGUALBFNYOL-HSZRJFAPSA-N 0 0 435.564 4.715 50 30 IJEARN C=CCN(C(=O)CCN1c2ccccc2O[C@@H](C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000012854663 518730495 /nfs/dbraw/zinc/73/04/95/518730495.db2.gz VUQWVKKNUBUUON-KRWDZBQOSA-N 0 0 433.533 4.533 50 30 IJEARN C=CCN(C(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)c1nc2c(s1)CCCC2 ZINC000021843703 518730730 /nfs/dbraw/zinc/73/07/30/518730730.db2.gz KRNSRAKPPOPSOT-UHFFFAOYSA-N 0 0 438.549 4.597 50 30 IJEARN C=CCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2c(s1)CCCC2 ZINC000021321230 518735205 /nfs/dbraw/zinc/73/52/05/518735205.db2.gz FKIVUGGDRHOBPO-QGZVFWFLSA-N 0 0 444.000 4.747 50 30 IJEARN C=CCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2c(s1)CCCC2 ZINC000021321235 518737478 /nfs/dbraw/zinc/73/74/78/518737478.db2.gz FKIVUGGDRHOBPO-KRWDZBQOSA-N 0 0 444.000 4.747 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)Nc1ccccc1 ZINC000035059014 518744214 /nfs/dbraw/zinc/74/42/14/518744214.db2.gz JSNWKKWQFMFQHN-UHFFFAOYSA-N 0 0 431.536 4.879 50 30 IJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C1CCCC1)CC2 ZINC000037603043 518926322 /nfs/dbraw/zinc/92/63/22/518926322.db2.gz BMMZJMGPVRBWAJ-UIOOFZCWSA-N 0 0 446.591 4.811 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 ZINC000021799488 519014534 /nfs/dbraw/zinc/01/45/34/519014534.db2.gz OPNYVDHCJKZIOT-NTEUORMPSA-N 0 0 440.547 4.977 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(O)c1)Nc1ccc(Br)cc1-2 ZINC000009601911 519093141 /nfs/dbraw/zinc/09/31/41/519093141.db2.gz GUQIGJAGAPWMGS-QGZVFWFLSA-N 0 0 443.326 4.788 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1 ZINC000012408367 519167821 /nfs/dbraw/zinc/16/78/21/519167821.db2.gz HHEWGVJGKBTTEY-UHFFFAOYSA-N 0 0 430.476 4.654 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000002232769 519193817 /nfs/dbraw/zinc/19/38/17/519193817.db2.gz QVQXTCKQASVKMU-UHFFFAOYSA-N 0 0 449.399 4.610 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 ZINC000009983863 519213963 /nfs/dbraw/zinc/21/39/63/519213963.db2.gz JOLRWAZPEXLTAJ-UHFFFAOYSA-N 0 0 447.333 4.764 50 30 IJEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)c1 ZINC000012835446 519332401 /nfs/dbraw/zinc/33/24/01/519332401.db2.gz MVGVIUXBEAKEAS-VWLOTQADSA-N 0 0 425.528 4.697 50 30 IJEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019990452 519759348 /nfs/dbraw/zinc/75/93/48/519759348.db2.gz VMVMLIKSSUMALJ-HSZRJFAPSA-N 0 0 437.536 4.702 50 30 IJEARN CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1SCCC#N ZINC000095944786 519818260 /nfs/dbraw/zinc/81/82/60/519818260.db2.gz WJWTUZHCNQFLEA-KIZRYQFWSA-N 0 0 439.625 4.988 50 30 IJEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000002190644 520253292 /nfs/dbraw/zinc/25/32/92/520253292.db2.gz KQDMZUNTRMTMDG-NRFANRHFSA-N 0 0 431.960 4.914 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@@H]2c1ccco1 ZINC000021355890 520262026 /nfs/dbraw/zinc/26/20/26/520262026.db2.gz ZTZGKADJJBQRFH-QMHKHESXSA-N 0 0 435.524 4.785 50 30 IJEARN CCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020607359 520357838 /nfs/dbraw/zinc/35/78/38/520357838.db2.gz DHOHSAVSCBHNFH-UHFFFAOYSA-N 0 0 430.477 4.638 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036258337 520539368 /nfs/dbraw/zinc/53/93/68/520539368.db2.gz DUFSCDIJXRSTJH-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000012650558 520577852 /nfs/dbraw/zinc/57/78/52/520577852.db2.gz SZWMQLHQTUSPOC-AFUMVMLFSA-N 0 0 430.533 4.745 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000008415384 520804737 /nfs/dbraw/zinc/80/47/37/520804737.db2.gz VNBWKLGUGDUZCM-QHCPKHFHSA-N 0 0 437.490 4.637 50 30 IJEARN CCOC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(CC)c3ccc(OC)cc13)C2=O ZINC000009422223 520805920 /nfs/dbraw/zinc/80/59/20/520805920.db2.gz ULKGSAOFRFRGGS-SSDVNMTOSA-N 0 0 435.476 4.536 50 30 IJEARN CCOc1ccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 ZINC000015728923 520856453 /nfs/dbraw/zinc/85/64/53/520856453.db2.gz RJTPPICSRPIDMS-UHFFFAOYSA-N 0 0 444.510 4.956 50 30 IJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000013286318 520861047 /nfs/dbraw/zinc/86/10/47/520861047.db2.gz QEBMPMQGJFNVMM-XSFVSMFZSA-N 0 0 434.477 4.676 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000051367011 521118711 /nfs/dbraw/zinc/11/87/11/521118711.db2.gz KRNNLBUAWYIMTQ-MQBMHJJESA-N 0 0 428.489 4.758 50 30 IJEARN CCC(=O)Oc1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000009435103 521232279 /nfs/dbraw/zinc/23/22/79/521232279.db2.gz MFCVBKLQWCIXSY-JOCHJYFZSA-N 0 0 427.500 4.940 50 30 IJEARN CCOC(=O)c1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000009360343 521530668 /nfs/dbraw/zinc/53/06/68/521530668.db2.gz OHQUJYRJKMUZLW-OAQYLSRUSA-N 0 0 427.500 4.801 50 30 IJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000013656355 521647996 /nfs/dbraw/zinc/64/79/96/521647996.db2.gz HASGYEPKNZDRBL-QRVIBDJDSA-N 0 0 441.524 4.656 50 30 IJEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2csc(-c3ccc(Cl)cc3)n2)cc1 ZINC000009508285 521975555 /nfs/dbraw/zinc/97/55/55/521975555.db2.gz PKXJYPQXYOBAKN-FMIVXFBMSA-N 0 0 432.954 4.610 50 30 IJEARN COc1cc(O)c(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(OC)c1 ZINC000016671115 522770793 /nfs/dbraw/zinc/77/07/93/522770793.db2.gz HMQXPTKOKXZEAP-QQXSKIMKSA-N 0 0 426.476 4.979 50 30 IJEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095669851 522805661 /nfs/dbraw/zinc/80/56/61/522805661.db2.gz XOCNYZFAMHDXJK-UHFFFAOYSA-N 0 0 428.091 4.534 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 ZINC000012372421 522881177 /nfs/dbraw/zinc/88/11/77/522881177.db2.gz VKZVOBHILZKOID-DEOSSOPVSA-N 0 0 447.560 4.595 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102433315 523378528 /nfs/dbraw/zinc/37/85/28/523378528.db2.gz RYWHKTYMJLACQR-SBXHHDGASA-N 0 0 442.515 4.836 50 30 IJEARN COc1ccc(CN=Nc2nc(-c3ccc(I)cc3)cs2)cc1 ZINC000014922511 523445585 /nfs/dbraw/zinc/44/55/85/523445585.db2.gz HKPVSCCFVREGDI-VXLYETTFSA-N 0 0 435.290 4.869 50 30 IJEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc1OCc1ccccc1 ZINC000016974337 523454452 /nfs/dbraw/zinc/45/44/52/523454452.db2.gz DFKIOKCABZKISX-AFUMVMLFSA-N 0 0 434.496 4.843 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846304 523723585 /nfs/dbraw/zinc/72/35/85/523723585.db2.gz IMVSNNDSELEXSA-VKEPEHDUSA-N 0 0 441.862 4.949 50 30 IJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl ZINC000104168262 523736618 /nfs/dbraw/zinc/73/66/18/523736618.db2.gz IRIJELGOISDHQY-CQSZACIVSA-N 0 0 426.259 4.726 50 30 IJEARN COc1ccc(C)cc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575658 523819597 /nfs/dbraw/zinc/81/95/97/523819597.db2.gz BCGZZRAGJBEIBJ-MOSHPQCFSA-N 0 0 440.546 4.551 50 30 IJEARN CN(C)/C=N/c1nnc(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)s1 ZINC000059595288 523969565 /nfs/dbraw/zinc/96/95/65/523969565.db2.gz UEMSEAXPTRZXHQ-SSDVNMTOSA-N 0 0 434.493 4.549 50 30 IJEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccs2)C4=O)cc1OC ZINC000013690984 524040664 /nfs/dbraw/zinc/04/06/64/524040664.db2.gz UKSDGEDMFMBKQD-JJFYIABZSA-N 0 0 435.501 4.734 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009240625 524052783 /nfs/dbraw/zinc/05/27/83/524052783.db2.gz XEXJZZVQSWDXFC-DEOSSOPVSA-N 0 0 442.515 4.740 50 30 IJEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)c1OC ZINC000009731737 524111535 /nfs/dbraw/zinc/11/15/35/524111535.db2.gz JFSDDHIISZZOII-HXUWFJFHSA-N 0 0 436.899 4.638 50 30 IJEARN Cc1cc(C)n(-c2ccc(S[C@@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)nn2)n1 ZINC000036033950 524491553 /nfs/dbraw/zinc/49/15/53/524491553.db2.gz SDVBOZYYEAJCAD-XESZTULISA-N 0 0 433.581 4.640 50 30 IJEARN Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c2)cc1 ZINC000328593274 524887627 /nfs/dbraw/zinc/88/76/27/524887627.db2.gz ARDVRKZBEYCWML-UHFFFAOYSA-N 0 0 449.454 4.870 50 30 IJEARN Cc1ccccc1NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000012463123 525266683 /nfs/dbraw/zinc/26/66/83/525266683.db2.gz NJBKJBUGUMHAQK-UHFFFAOYSA-N 0 0 444.531 4.696 50 30 IJEARN Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cc3ccccc3oc2=O)cnn1C ZINC000071785136 525513159 /nfs/dbraw/zinc/51/31/59/525513159.db2.gz VZHCDFGEWPOOQM-OUKQBFOZSA-N 0 0 436.471 4.584 50 30 IJEARN COc1ccc2c3ccc(OCC(=O)N(CCC#N)c4ccccc4)c(C)c3oc(=O)c2c1 ZINC000001805014 525618192 /nfs/dbraw/zinc/61/81/92/525618192.db2.gz RIXWLQRTELXCNW-UHFFFAOYSA-N 0 0 442.471 4.589 50 30 IJEARN C[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C ZINC000020551475 525929648 /nfs/dbraw/zinc/92/96/48/525929648.db2.gz WIDBZZGVPKLGQB-INIZCTEOSA-N 0 0 449.580 4.855 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374153 525944265 /nfs/dbraw/zinc/94/42/65/525944265.db2.gz GNTVPVSPQKKLNQ-NXLSWJSLSA-N 0 0 442.515 4.799 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000008854802 525982017 /nfs/dbraw/zinc/98/20/17/525982017.db2.gz QNYIQBVKFPZQFX-DEOSSOPVSA-N 0 0 435.520 4.814 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1 ZINC000012909282 526276574 /nfs/dbraw/zinc/27/65/74/526276574.db2.gz ZRXQWEGLYMFXJG-UHFFFAOYSA-N 0 0 429.496 4.695 50 30 IJEARN O=C([O-])c1ccc(NC(NC[C@@H]2CCCO2)=[NH+]CCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304894 526372291 /nfs/dbraw/zinc/37/22/91/526372291.db2.gz MDFRZRQIFRPBJT-KIZRYQFWSA-N 0 0 425.573 4.528 50 30 IJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O)N1CCOCC1 ZINC000002333585 526443237 /nfs/dbraw/zinc/44/32/37/526443237.db2.gz VRTZYLGSBPUDRT-JLPGSUDCSA-N 0 0 427.456 4.801 50 30 IJEARN N#CCOc1ccc(NC(=O)c2ccc(COc3cccc(Br)c3)o2)cc1 ZINC000040141386 526475115 /nfs/dbraw/zinc/47/51/15/526475115.db2.gz NMLZFIUGEFAZGJ-UHFFFAOYSA-N 0 0 427.254 4.776 50 30 IJEARN N#C[C@@H](c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl ZINC000013607384 526498187 /nfs/dbraw/zinc/49/81/87/526498187.db2.gz XYCAYWXXLHQBPR-CQSZACIVSA-N 0 0 427.316 4.864 50 30 IJEARN N#Cc1c(N)nc(SCc2cc3c(cc2Cl)OCO3)c(C#N)c1-c1cccs1 ZINC000018266071 526528041 /nfs/dbraw/zinc/52/80/41/526528041.db2.gz OODVFRCZNVGXOK-UHFFFAOYSA-N 0 0 426.910 4.810 50 30 IJEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000100327156 526947899 /nfs/dbraw/zinc/94/78/99/526947899.db2.gz JKVIUVOLYJKBGH-NHFJDJAPSA-N 0 0 440.381 4.977 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000102647150 526953619 /nfs/dbraw/zinc/95/36/19/526953619.db2.gz WOPTWPFWTIOJOD-BCHZJAEDSA-N 0 0 432.303 4.594 50 30 IJEARN O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000012275929 527103141 /nfs/dbraw/zinc/10/31/41/527103141.db2.gz GOMFQOTWSUTRJN-UYPRLEJESA-N 0 0 430.489 4.676 50 30 IJEARN O=S(=O)(/C(=N\Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1)c1ccccc1 ZINC000028294467 527156777 /nfs/dbraw/zinc/15/67/77/527156777.db2.gz OSPGLUHRCJTWNZ-UHFFFAOYSA-N 0 0 435.336 4.767 50 30 IJEARN O=C(Nc1ccccc1)N1C(=O)C(=NNc2ccccc2)c2cc(Br)ccc21 ZINC000018192668 527390222 /nfs/dbraw/zinc/39/02/22/527390222.db2.gz NBHDEKUQPMARHU-PLRJNAJWSA-N 0 0 435.281 4.844 50 30 IJEARN O=C(N/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000012956378 527433847 /nfs/dbraw/zinc/43/38/47/527433847.db2.gz KFXMAKNDENBWOW-UHFFFAOYSA-N 0 0 435.094 4.515 50 30 IJEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000008927777 527597435 /nfs/dbraw/zinc/59/74/35/527597435.db2.gz GUSNRNDBVDHXCS-ZSZQRWLMSA-N 0 0 427.475 4.789 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccc(F)c(Cl)c1 ZINC000032972481 527628865 /nfs/dbraw/zinc/62/88/65/527628865.db2.gz WUJMNZSDSFYLIO-UHFFFAOYSA-N 0 0 427.911 4.536 50 30 IJEARN Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cc2ccccc2oc1=O ZINC000071785135 527688642 /nfs/dbraw/zinc/68/86/42/527688642.db2.gz ZAHWWDWKLDJPBB-OUKQBFOZSA-N 0 0 436.471 4.584 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000000651764 555522967 /nfs/dbraw/zinc/52/29/67/555522967.db2.gz RKSCFHHPXCLTBH-KOSHJBKYSA-N 0 0 435.495 4.759 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000752190 555553621 /nfs/dbraw/zinc/55/36/21/555553621.db2.gz GLGKQIQLKWHGEP-XMMPIXPASA-N 0 0 447.531 4.748 50 30 IJEARN COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3n2)c1 ZINC000000883780 555578339 /nfs/dbraw/zinc/57/83/39/555578339.db2.gz RDBWQMFCOWBNST-UHFFFAOYSA-N 0 0 437.381 4.548 50 30 IJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@H]3c3ccccc3)oc21 ZINC000001052683 555613519 /nfs/dbraw/zinc/61/35/19/555613519.db2.gz UOFWHSPESMNBHH-FQEVSTJZSA-N 0 0 430.416 4.521 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000001130267 555643902 /nfs/dbraw/zinc/64/39/02/555643902.db2.gz ALDXIBUPABVCPB-RNODOKPDSA-N 0 0 431.410 4.833 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 ZINC000001153921 555657806 /nfs/dbraw/zinc/65/78/06/555657806.db2.gz DITUUDROIBGTBR-HSZRJFAPSA-N 0 0 444.487 4.660 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002066352 555733352 /nfs/dbraw/zinc/73/33/52/555733352.db2.gz NAFBNDATGXJXQT-JOCHJYFZSA-N 0 0 425.525 4.753 50 30 IJEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002190629 555756219 /nfs/dbraw/zinc/75/62/19/555756219.db2.gz AYLPJVSTJFXELX-OAQYLSRUSA-N 0 0 433.495 4.539 50 30 IJEARN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccccc2)N1c1ccccc1 ZINC000002669219 555796738 /nfs/dbraw/zinc/79/67/38/555796738.db2.gz NFKSFHCOWVWCPA-UYPRLEJESA-N 0 0 430.489 4.676 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004060468 555956492 /nfs/dbraw/zinc/95/64/92/555956492.db2.gz SOYBGCIUJAPMAW-JOCHJYFZSA-N 0 0 427.541 4.651 50 30 IJEARN COc1cc2c(c(OC)c1OC)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004794456 556012186 /nfs/dbraw/zinc/01/21/86/556012186.db2.gz BOTJZOSDQPNEBD-OAQYLSRUSA-N 0 0 436.552 4.979 50 30 IJEARN Cc1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 ZINC000002672802 556118454 /nfs/dbraw/zinc/11/84/54/556118454.db2.gz ZVUPPJMEJLMPFX-QGZVFWFLSA-N 0 0 428.772 4.955 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008385113 556160893 /nfs/dbraw/zinc/16/08/93/556160893.db2.gz PNFZODLOGOLONL-VUDXFGETSA-N 0 0 435.471 4.994 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000008415476 556167668 /nfs/dbraw/zinc/16/76/68/556167668.db2.gz JJAJZPTWJMPPCX-HXUWFJFHSA-N 0 0 427.426 4.707 50 30 IJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)n1 ZINC000008715689 556202112 /nfs/dbraw/zinc/20/21/12/556202112.db2.gz YFLOECUSBMTBMW-FQEVSTJZSA-N 0 0 449.304 4.935 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008780045 556214632 /nfs/dbraw/zinc/21/46/32/556214632.db2.gz IIKLQMQUOQGFKK-QHCPKHFHSA-N 0 0 441.568 4.658 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009020117 556241636 /nfs/dbraw/zinc/24/16/36/556241636.db2.gz WCRNLLKJQIYMIW-NRFANRHFSA-N 0 0 441.911 4.520 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009065542 556244821 /nfs/dbraw/zinc/24/48/21/556244821.db2.gz IZNOGWRZHFVWPT-XMMPIXPASA-N 0 0 442.515 4.957 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009271998 556271080 /nfs/dbraw/zinc/27/10/80/556271080.db2.gz ZVLPQTMUGYYSBC-XMMPIXPASA-N 0 0 442.515 4.740 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009272944 556271697 /nfs/dbraw/zinc/27/16/97/556271697.db2.gz CPTPQURDZGOCES-HXUWFJFHSA-N 0 0 429.900 4.736 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009275000 556271863 /nfs/dbraw/zinc/27/18/63/556271863.db2.gz AGCULGAKHCAUSH-JOCHJYFZSA-N 0 0 432.476 4.550 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009487342 556294412 /nfs/dbraw/zinc/29/44/12/556294412.db2.gz CQRXYYUIMYNRJC-BXKMTCNYSA-N 0 0 443.499 4.732 50 30 IJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000009484238 556294561 /nfs/dbraw/zinc/29/45/61/556294561.db2.gz DOCTXOQVILBHJS-DFBJGRDBSA-N 0 0 438.487 4.866 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861203 556314587 /nfs/dbraw/zinc/31/45/87/556314587.db2.gz ZFKROSZWOANOGP-HSZRJFAPSA-N 0 0 431.536 4.723 50 30 IJEARN COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c(Br)c1O ZINC000013914389 556332259 /nfs/dbraw/zinc/33/22/59/556332259.db2.gz CNXJHQCUMAEMSJ-MDWZMJQESA-N 0 0 439.718 4.708 50 30 IJEARN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000012040073 556390799 /nfs/dbraw/zinc/39/07/99/556390799.db2.gz XEGILWRJWDZWOI-PXLXIMEGSA-N 0 0 425.466 4.545 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)cc1 ZINC000032828659 556412977 /nfs/dbraw/zinc/41/29/77/556412977.db2.gz VHIZISGDGSNKIU-JOCHJYFZSA-N 0 0 428.517 4.589 50 30 IJEARN CCCCN(C)c1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682611 556427624 /nfs/dbraw/zinc/42/76/24/556427624.db2.gz MGFMOXCPGZRGOS-IBGZPJMESA-N 0 0 428.945 4.558 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 ZINC000013137266 556484373 /nfs/dbraw/zinc/48/43/73/556484373.db2.gz CDLLPCNGCCCAEU-UHFFFAOYSA-N 0 0 443.623 4.959 50 30 IJEARN O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NCc1ccc(C(=O)N2CCCC2)cc1 ZINC000032901135 556532367 /nfs/dbraw/zinc/53/23/67/556532367.db2.gz IGOVHZAONRMAFF-UHFFFAOYSA-N 0 0 439.462 4.945 50 30 IJEARN N#Cc1ccc(Cc2cnc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)s2)cc1 ZINC000032907004 556560321 /nfs/dbraw/zinc/56/03/21/556560321.db2.gz ZVAVYFMAADXYCD-UHFFFAOYSA-N 0 0 439.924 4.601 50 30 IJEARN CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 ZINC000032909692 556576740 /nfs/dbraw/zinc/57/67/40/556576740.db2.gz GKNFENLYOCWCMK-HNNXBMFYSA-N 0 0 435.534 4.650 50 30 IJEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)CCC/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000016406455 556605996 /nfs/dbraw/zinc/60/59/96/556605996.db2.gz XFUXWMFNOXVYNL-CTWPWMDCSA-N 0 0 444.575 4.580 50 30 IJEARN N#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@](F)(Cl)C(F)(F)F ZINC000100928773 556610404 /nfs/dbraw/zinc/61/04/04/556610404.db2.gz UYAKDDDHGRMLKH-BXXZVTAOSA-N 0 0 433.318 4.734 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(F)c2)cc1 ZINC000016732574 556631796 /nfs/dbraw/zinc/63/17/96/556631796.db2.gz HJNANTIHEMVBFQ-QFIPXVFZSA-N 0 0 433.435 4.762 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648425 556639209 /nfs/dbraw/zinc/63/92/09/556639209.db2.gz HZUAYVGPDYOJFN-IQMFZBJNSA-N 0 0 431.517 4.736 50 30 IJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2)C3=O)cc1 ZINC000011865093 556664655 /nfs/dbraw/zinc/66/46/55/556664655.db2.gz ZLGMGRWGVAGWSH-ZMFRSBBQSA-N 0 0 440.451 4.892 50 30 biogenic IJEARN COc1ccc(/N=C2\S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000017167500 556671201 /nfs/dbraw/zinc/67/12/01/556671201.db2.gz LYMITISHXLHCNP-DJOYVXLESA-N 0 0 434.477 4.628 50 30 IJEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N ZINC000017167503 556671203 /nfs/dbraw/zinc/67/12/03/556671203.db2.gz RTGLEGQWEWTROQ-YVADOFBFSA-N 0 0 437.521 4.620 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000018067907 556682773 /nfs/dbraw/zinc/68/27/73/556682773.db2.gz IZWFUEJZLDIMEG-OAQYLSRUSA-N 0 0 435.863 4.837 50 30 IJEARN COc1ccc(CN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000018098411 556683907 /nfs/dbraw/zinc/68/39/07/556683907.db2.gz SFRBZVFBFHIPIO-JOCHJYFZSA-N 0 0 445.544 4.538 50 30 IJEARN N#CCCN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)CC(F)(F)F ZINC000072312356 556687324 /nfs/dbraw/zinc/68/73/24/556687324.db2.gz RALQUGILSABOAA-UHFFFAOYSA-N 0 0 435.450 4.945 50 30 IJEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N ZINC000013641042 556705050 /nfs/dbraw/zinc/70/50/50/556705050.db2.gz VCQIQBZXPCXNJJ-UHFFFAOYSA-N 0 0 437.399 4.998 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1 ZINC000019153154 556707295 /nfs/dbraw/zinc/70/72/95/556707295.db2.gz DJQPFDHULWCXHU-DEOSSOPVSA-N 0 0 437.499 4.692 50 30 IJEARN COc1cccc(OP(=O)(N=NCc2ccccc2O)Oc2cccc(OC)c2)c1 ZINC000003115935 556731733 /nfs/dbraw/zinc/73/17/33/556731733.db2.gz GUZYLAVFIWLXJR-PXLXIMEGSA-N 0 0 428.381 4.599 50 30 IJEARN CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O ZINC000003169918 556804092 /nfs/dbraw/zinc/80/40/92/556804092.db2.gz AJXWRJDDXBWXFI-DEDYPNTBSA-N 0 0 439.309 4.837 50 30 IJEARN N#Cc1ccc(OC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000003344264 556813376 /nfs/dbraw/zinc/81/33/76/556813376.db2.gz NICOKVSMPLNERU-UHFFFAOYSA-N 0 0 440.377 4.814 50 30 IJEARN C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)C(C)(C)C)c1 ZINC000019635496 556834866 /nfs/dbraw/zinc/83/48/66/556834866.db2.gz OZFIWPPZCJBNBF-FMCGGJTJSA-N 0 0 442.368 4.681 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760676 556903961 /nfs/dbraw/zinc/90/39/61/556903961.db2.gz DJKAJCJVJPXYLX-CPJSRVTESA-N 0 0 428.532 4.929 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761402 556904827 /nfs/dbraw/zinc/90/48/27/556904827.db2.gz WGYBLWANKDMAFX-NIYFSFCBSA-N 0 0 428.532 4.929 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770226 556912438 /nfs/dbraw/zinc/91/24/38/556912438.db2.gz ZBTFNBZUHCSGGU-LAUBAEHRSA-N 0 0 429.944 4.666 50 30 biogenic IJEARN C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019852004 556930857 /nfs/dbraw/zinc/93/08/57/556930857.db2.gz OQHVARLOYWCMGL-UHFFFAOYSA-N 0 0 433.548 4.680 50 30 IJEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl ZINC000097959156 556983873 /nfs/dbraw/zinc/98/38/73/556983873.db2.gz LFHHFPOSQMHFET-NTCAYCPXSA-N 0 0 427.014 4.799 50 30 IJEARN Cc1nn(Cc2ccccc2)c(Cl)c1/C=C\C(=O)OCc1cn2ccccc2c1C#N ZINC000098002349 557012337 /nfs/dbraw/zinc/01/23/37/557012337.db2.gz AOLUDBOCRBQUKA-KHPPLWFESA-N 0 0 430.895 4.774 50 30 IJEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccnc1)NCCc1c[nH]c2ccccc12 ZINC000032943245 557017915 /nfs/dbraw/zinc/01/79/15/557017915.db2.gz UWQSJFDRKWVEKL-UHFFFAOYSA-N 0 0 431.927 4.965 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)cc(OC)c1OC ZINC000017196547 557036348 /nfs/dbraw/zinc/03/63/48/557036348.db2.gz TZGSTVSNYUUBMO-SOFYXZRVSA-N 0 0 439.320 4.911 50 30 IJEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccn1 ZINC000046126502 557038150 /nfs/dbraw/zinc/03/81/50/557038150.db2.gz JQQDCZWHLPDBTH-UHFFFAOYSA-N 0 0 442.441 4.816 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046128033 557039095 /nfs/dbraw/zinc/03/90/95/557039095.db2.gz DHXXINWEENOCMI-UHFFFAOYSA-N 0 0 438.915 4.540 50 30 IJEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 ZINC000046130714 557039887 /nfs/dbraw/zinc/03/98/87/557039887.db2.gz OLXDCANONDRSLF-KRWDZBQOSA-N 0 0 425.838 4.736 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4OC)nn32)cc1 ZINC000017242802 557043227 /nfs/dbraw/zinc/04/32/27/557043227.db2.gz FNGIQJQOPUXVOI-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3cc(C)ccc3OC)cc2-c2ccccc2S1(=O)=O ZINC000033271918 557050406 /nfs/dbraw/zinc/05/04/06/557050406.db2.gz ZIUTWYNKQNCLFA-UHFFFAOYSA-N 0 0 434.517 4.618 50 30 IJEARN Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1C ZINC000033317835 557099366 /nfs/dbraw/zinc/09/93/66/557099366.db2.gz IYCCTUJTFPGUJR-UHFFFAOYSA-N 0 0 442.588 4.859 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1OC ZINC000017837301 557125299 /nfs/dbraw/zinc/12/52/99/557125299.db2.gz QTGHAFIUQFMDJL-HXUWFJFHSA-N 0 0 429.900 4.592 50 30 IJEARN O=C([O-])CN=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000033362828 557135616 /nfs/dbraw/zinc/13/56/16/557135616.db2.gz VUBRHJODHJLCIB-HZNCDDNJSA-N 0 0 441.531 4.861 50 30 IJEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1sc2cc(F)ccc2c1Cl ZINC000011443895 557148480 /nfs/dbraw/zinc/14/84/80/557148480.db2.gz WKWDKZRRGWFADT-UHFFFAOYSA-N 0 0 438.889 4.743 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000016393440 557150786 /nfs/dbraw/zinc/15/07/86/557150786.db2.gz CTCTXJMRPBKVCM-KOSHJBKYSA-N 0 0 425.488 4.675 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@H]2c2cccnc2)C1 ZINC000096319745 557199401 /nfs/dbraw/zinc/19/94/01/557199401.db2.gz YYNSWSDTSIAXTD-FQEVSTJZSA-N 0 0 435.528 4.763 50 30 IJEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000097950734 557230742 /nfs/dbraw/zinc/23/07/42/557230742.db2.gz UDFZSPDGBLZOIT-UHFFFAOYSA-N 0 0 442.629 4.899 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458897 557241608 /nfs/dbraw/zinc/24/16/08/557241608.db2.gz WJIANTBMYPFMLL-QFIPXVFZSA-N 0 0 435.451 4.768 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1F ZINC000026459057 557241718 /nfs/dbraw/zinc/24/17/18/557241718.db2.gz RMEXJMUVHJDQLZ-FQEVSTJZSA-N 0 0 441.842 4.859 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018145530 557243526 /nfs/dbraw/zinc/24/35/26/557243526.db2.gz DHCDJWIQFGTAMI-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000018195566 557247598 /nfs/dbraw/zinc/24/75/98/557247598.db2.gz DBEPXIIBXWAIFC-OAQYLSRUSA-N 0 0 445.519 4.904 50 30 IJEARN Cc1ccc(C=C2Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)o1 ZINC000604404983 557248337 /nfs/dbraw/zinc/24/83/37/557248337.db2.gz NCLUYZSTWPIDQM-BYINCCNUSA-N 0 0 439.423 4.899 50 30 biogenic IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc(Br)c3)C12 ZINC000018197387 557248634 /nfs/dbraw/zinc/24/86/34/557248634.db2.gz SMVIZPHPFXYLIN-KZULUSFZSA-N 0 0 427.327 4.518 50 30 IJEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018200270 557249116 /nfs/dbraw/zinc/24/91/16/557249116.db2.gz SIZCUYYRPHKPGZ-BZNIZROVSA-N 0 0 431.370 4.565 50 30 IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(OC(F)(F)F)cc3)C12 ZINC000018200277 557249154 /nfs/dbraw/zinc/24/91/54/557249154.db2.gz OCYUKORSYZZUAQ-XIKOKIGWSA-N 0 0 432.427 4.654 50 30 IJEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O ZINC000018266906 557254825 /nfs/dbraw/zinc/25/48/25/557254825.db2.gz FRKUOGCMUPTCJF-SFHVURJKSA-N 0 0 427.504 4.854 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294421 557269833 /nfs/dbraw/zinc/26/98/33/557269833.db2.gz NETXJSACVRRLNH-JBCNATCCSA-N 0 0 446.528 4.951 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101503822 557290132 /nfs/dbraw/zinc/29/01/32/557290132.db2.gz SBHDJGXRNFMJOT-HOGKFDNTSA-N 0 0 446.890 4.925 50 30 IJEARN CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000102846770 557309263 /nfs/dbraw/zinc/30/92/63/557309263.db2.gz AYIKQAZEPCMJRJ-OAHLLOKOSA-N 0 0 442.755 4.919 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000102374112 557321098 /nfs/dbraw/zinc/32/10/98/557321098.db2.gz DOSPTHNIVLAMQZ-HOGKFDNTSA-N 0 0 432.476 4.705 50 30 IJEARN C=CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O ZINC000002873848 557326565 /nfs/dbraw/zinc/32/65/65/557326565.db2.gz RGOIFNKVCWEGFR-UHFFFAOYSA-N 0 0 432.851 4.563 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102539904 557346611 /nfs/dbraw/zinc/34/66/11/557346611.db2.gz DNFNOPFKYSIWDO-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102519977 557351372 /nfs/dbraw/zinc/35/13/72/557351372.db2.gz ZAIQTVAWLOBDIU-HOGKFDNTSA-N 0 0 432.476 4.570 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102521092 557352576 /nfs/dbraw/zinc/35/25/76/557352576.db2.gz OGCGODNOQIMXPG-LFVOPCPISA-N 0 0 438.480 4.534 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102607430 557358198 /nfs/dbraw/zinc/35/81/98/557358198.db2.gz GDWJARULZAIOIO-WOOAAIBNSA-N 0 0 428.326 4.979 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000102693533 557364579 /nfs/dbraw/zinc/36/45/79/557364579.db2.gz VXZKNDCZJQQXBV-NHFXJNLRSA-N 0 0 445.475 4.765 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102863290 557403265 /nfs/dbraw/zinc/40/32/65/557403265.db2.gz RYHHPLZCCNJREB-MRJHHRETSA-N 0 0 432.407 4.669 50 30 IJEARN CCC1=C(Cl)C(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000118915447 557405840 /nfs/dbraw/zinc/40/58/40/557405840.db2.gz LXZPFTQONPQBQD-TUZVJILZSA-N 0 0 448.962 4.802 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)c1 ZINC000102895622 557406446 /nfs/dbraw/zinc/40/64/46/557406446.db2.gz CNOTUXLAJJLDPQ-NHFXJNLRSA-N 0 0 446.484 4.833 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102877681 557406769 /nfs/dbraw/zinc/40/67/69/557406769.db2.gz VRNCCTZLJRPATN-NXLSWJSLSA-N 0 0 443.547 4.827 50 30 IJEARN O=C1/C(=N\NC(=S)Nc2ccccc2F)c2ccccc2N1Cc1cccc(Cl)c1 ZINC000100492400 557410738 /nfs/dbraw/zinc/41/07/38/557410738.db2.gz DKKJRZKCUUEAOO-QOMWVZHYSA-N 0 0 438.915 4.717 50 30 IJEARN CCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000102993693 557416053 /nfs/dbraw/zinc/41/60/53/557416053.db2.gz STDCXVGEVWJCFO-JOCHJYFZSA-N 0 0 429.561 4.909 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1C ZINC000103143846 557423301 /nfs/dbraw/zinc/42/33/01/557423301.db2.gz NAUYLZCLROGKBV-AYWGPLOBSA-N 0 0 437.536 4.632 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000103211609 557427721 /nfs/dbraw/zinc/42/77/21/557427721.db2.gz ZTVDYUQDNFXOLO-QGOAFFKASA-N 0 0 440.477 4.537 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c(O)c(OCC)c2)C1=O ZINC000103771487 557441452 /nfs/dbraw/zinc/44/14/52/557441452.db2.gz FYWTZAPCAWNYAE-SFQUDFHCSA-N 0 0 445.924 4.988 50 30 IJEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000044858851 557538012 /nfs/dbraw/zinc/53/80/12/557538012.db2.gz ILGBQPVHCYCHGG-HSZRJFAPSA-N 0 0 446.482 4.695 50 30 IJEARN Cc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)cc1C ZINC000045940323 557548840 /nfs/dbraw/zinc/54/88/40/557548840.db2.gz BVPZGJDCDIMNIG-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 ZINC000002978089 557672154 /nfs/dbraw/zinc/67/21/54/557672154.db2.gz JOHNVDKDDXBDSE-GOSISDBHSA-N 0 0 426.885 4.702 50 30 IJEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1 ZINC000002425034 562927539 /nfs/dbraw/zinc/92/75/39/562927539.db2.gz DDOIMADFVLGKHN-JFLMPSFJSA-N 0 0 438.491 4.660 50 30 IJEARN CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC ZINC000008682964 562961829 /nfs/dbraw/zinc/96/18/29/562961829.db2.gz RXZJVEKFRORZAY-UHFFFAOYSA-N 0 0 429.586 4.911 50 30 IJEARN C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C ZINC000022454243 563025604 /nfs/dbraw/zinc/02/56/04/563025604.db2.gz LBLDMHBSVIVJPM-YZIHRLCOSA-N 0 0 435.612 4.544 50 30 in-vivo IJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)c2cc(OC)ccc21 ZINC000028182802 563051673 /nfs/dbraw/zinc/05/16/73/563051673.db2.gz SOPICGUTXPCZFE-CFRMEGHHSA-N 0 0 432.520 4.978 50 30 IJEARN CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nc1C ZINC000025252356 568648274 /nfs/dbraw/zinc/64/82/74/568648274.db2.gz QXVOGDKDANGMMZ-UHFFFAOYSA-N 0 0 447.516 4.576 50 30 IJEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000015133385 568663907 /nfs/dbraw/zinc/66/39/07/568663907.db2.gz ODZWDSQNOVULEB-PCLIKHOPSA-N 0 0 441.495 4.822 50 30 IJEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4cccs4)c3)C2=O)cc1 ZINC000034735452 568737554 /nfs/dbraw/zinc/73/75/54/568737554.db2.gz CELCKJBDFDRGQE-UHFFFAOYSA-N 0 0 430.533 4.633 50 30 IJEARN C=CCc1cccc2cc(C(=O)N[C@H](CC(=O)OCC)c3ccccc3Cl)c(=O)oc21 ZINC000003624416 568751780 /nfs/dbraw/zinc/75/17/80/568751780.db2.gz DWKCGKPRFZAICD-HXUWFJFHSA-N 0 0 439.895 4.599 50 30 IJEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CCC3 ZINC000001248864 568774855 /nfs/dbraw/zinc/77/48/55/568774855.db2.gz XRXJQUAGYGMIQZ-UHFFFAOYSA-N 0 0 428.612 4.715 50 30 IJEARN C=CCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cccc(Br)c1 ZINC000001278426 568775971 /nfs/dbraw/zinc/77/59/71/568775971.db2.gz VFDJAUHUKVISIJ-UHFFFAOYSA-N 0 0 432.281 4.657 50 30 IJEARN CN(C)N1C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001430002 568794364 /nfs/dbraw/zinc/79/43/64/568794364.db2.gz CTGRLVJWONONRI-IEBWSBKVSA-N 0 0 428.454 4.899 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 ZINC000004212900 568796908 /nfs/dbraw/zinc/79/69/08/568796908.db2.gz OGOGNXCKNMTIFV-UHFFFAOYSA-N 0 0 434.565 4.544 50 30 IJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(F)cc1 ZINC000009427087 568819047 /nfs/dbraw/zinc/81/90/47/568819047.db2.gz GPDIZQXDKLQCPZ-HXUWFJFHSA-N 0 0 436.512 4.728 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001464122 568820057 /nfs/dbraw/zinc/82/00/57/568820057.db2.gz LBYJCKMTMXFJCU-DEOSSOPVSA-N 0 0 442.515 4.992 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccc(Cl)c1 ZINC000013804341 568824338 /nfs/dbraw/zinc/82/43/38/568824338.db2.gz NYUQRDHZFVJKQM-UHFFFAOYSA-N 0 0 428.945 4.914 50 30 IJEARN C=CCN1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)NC1=S ZINC000013751380 568824349 /nfs/dbraw/zinc/82/43/49/568824349.db2.gz POSKLCKKGFGZHH-QGOAFFKASA-N 0 0 437.952 4.556 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O ZINC000013939696 568824505 /nfs/dbraw/zinc/82/45/05/568824505.db2.gz XTHJZTWJLWUZBC-WQRHYEAKSA-N 0 0 431.872 4.736 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccc(OC)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000085581311 568825152 /nfs/dbraw/zinc/82/51/52/568825152.db2.gz BXODZJRYXFUZRC-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN C=CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015010650 568827603 /nfs/dbraw/zinc/82/76/03/568827603.db2.gz UHUGLHBIZHIGTE-NDENLUEZSA-N 0 0 443.908 4.833 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)ncc(-c2ccc(OC)cc2)c1=O ZINC000000636627 568831982 /nfs/dbraw/zinc/83/19/82/568831982.db2.gz KEOJJXGQAVVYNU-UHFFFAOYSA-N 0 0 426.925 4.733 50 30 IJEARN C=CCn1c(SCC(=O)N2CCCCCC2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000630216 568832000 /nfs/dbraw/zinc/83/20/00/568832000.db2.gz RGBBLWQENCVTQL-UHFFFAOYSA-N 0 0 443.594 4.707 50 30 IJEARN C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000000824736 568832435 /nfs/dbraw/zinc/83/24/35/568832435.db2.gz PSBJBNVAYINEBH-MQSUGXTHSA-N 0 0 435.479 4.565 50 30 IJEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 ZINC000000985914 568832544 /nfs/dbraw/zinc/83/25/44/568832544.db2.gz DVTAWMSCCHRJNB-UHFFFAOYSA-N 0 0 428.579 4.975 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113935 568834713 /nfs/dbraw/zinc/83/47/13/568834713.db2.gz HZQHJOZNHNCOCJ-HSZRJFAPSA-N 0 0 448.548 4.968 50 30 IJEARN COC(=O)[C@@H](c1ccccc1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000101018691 568843713 /nfs/dbraw/zinc/84/37/13/568843713.db2.gz KTUHMCBYAAWDBV-FQEVSTJZSA-N 0 0 440.536 4.962 50 30 IJEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C2CCCCC2)[C@@H]1N1CCSCC1 ZINC000015861727 568848269 /nfs/dbraw/zinc/84/82/69/568848269.db2.gz FLAGTMGGFZGMQU-MEQARESCSA-N 0 0 426.655 4.880 50 30 IJEARN Cc1c2c(ccc1Cl)/C(=C1\S/C(=N\c3ccc(Br)cc3)NC1=O)C(=O)N2 ZINC000015930483 568858870 /nfs/dbraw/zinc/85/88/70/568858870.db2.gz UQIVLPQRXFTEOJ-FYWRMAATSA-N 0 0 448.729 4.625 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)c1nc(-c2ccco2)no1 ZINC000029738814 568865544 /nfs/dbraw/zinc/86/55/44/568865544.db2.gz NVNFAJYSFUEFNX-CYBMUJFWSA-N 0 0 427.461 4.679 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 ZINC000016041882 568868253 /nfs/dbraw/zinc/86/82/53/568868253.db2.gz NEHOOTOVVLNUDJ-AAOIWRJWSA-N 0 0 429.601 4.996 50 30 IJEARN CC1(C)Cc2nc(SCC(=O)Nc3ccc(Br)cc3)c(C#N)cc2C(=O)C1 ZINC000001831722 568915954 /nfs/dbraw/zinc/91/59/54/568915954.db2.gz OIUZNPMADFRHEL-UHFFFAOYSA-N 0 0 444.354 4.602 50 30 IJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001833445 568916107 /nfs/dbraw/zinc/91/61/07/568916107.db2.gz DWABTMWPGBUNIW-NWIBBQCFSA-N 0 0 429.517 4.595 50 30 IJEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c(F)c1 ZINC000064747165 568949930 /nfs/dbraw/zinc/94/99/30/568949930.db2.gz WSNXDZLCGYORIK-QGZVFWFLSA-N 0 0 430.361 4.743 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccncc1 ZINC000009882571 569149624 /nfs/dbraw/zinc/14/96/24/569149624.db2.gz IJLSICQKESLKQR-UHFFFAOYSA-N 0 0 448.577 4.689 50 30 IJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 ZINC000002099404 569179531 /nfs/dbraw/zinc/17/95/31/569179531.db2.gz SNSCIRVPUJHIGG-CFRMEGHHSA-N 0 0 446.455 4.686 50 30 biogenic IJEARN COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3cccc(Cl)c3)c2)cc1 ZINC000002544479 569185899 /nfs/dbraw/zinc/18/58/99/569185899.db2.gz JDUDAXGPSGUVKE-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN CC1(C)C[C@@]2(O)C[C@](C)(CC3=C2C(=O)C(=NNC(=S)Nc2ccccc2)C(C)(C)C3)C1 ZINC000252619941 569198728 /nfs/dbraw/zinc/19/87/28/569198728.db2.gz LURVMUUMTGQCDG-JWQCQUIFSA-N 0 0 439.625 4.976 50 30 IJEARN C=CCc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCOC)C2=O)cc(OC)c1O ZINC000252628379 569203589 /nfs/dbraw/zinc/20/35/89/569203589.db2.gz SOROETFWHRVLEX-SNSRFIGSSA-N 0 0 438.549 4.770 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002264048 569216073 /nfs/dbraw/zinc/21/60/73/569216073.db2.gz OTHQQKRYQPVJRX-UHFFFAOYSA-N 0 0 431.540 4.865 50 30 IJEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002312944 569273160 /nfs/dbraw/zinc/27/31/60/569273160.db2.gz WKUWHCYHEODKFT-UHFFFAOYSA-N 0 0 446.308 4.541 50 30 IJEARN COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857130 569291474 /nfs/dbraw/zinc/29/14/74/569291474.db2.gz JZUFUKPTMPEVPI-OHVQPWFLSA-N 0 0 445.471 4.797 50 30 IJEARN Cc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3/N=C/c3cccs3)c2=O)cc1 ZINC000002400591 569299551 /nfs/dbraw/zinc/29/95/51/569299551.db2.gz IEPQEPXWGFDWKR-LGJNPRDNSA-N 0 0 436.500 4.536 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1C ZINC000002425265 569302494 /nfs/dbraw/zinc/30/24/94/569302494.db2.gz TVEXSLSEWKCQAU-QFIPXVFZSA-N 0 0 434.565 4.522 50 30 IJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)Cc2nc3ccccc3s2)n1 ZINC000027869938 569304021 /nfs/dbraw/zinc/30/40/21/569304021.db2.gz GSSWFAYDCRHYKT-UHFFFAOYSA-N 0 0 436.484 4.641 50 30 IJEARN Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@H]1CCCc2nn(C)cc21 ZINC000328589498 569316747 /nfs/dbraw/zinc/31/67/47/569316747.db2.gz RSOHDBGBORDEDI-IBGZPJMESA-N 0 0 425.330 4.935 50 30 IJEARN Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cnc4c(Br)cccn34)C2)cc1 ZINC000328591741 569317092 /nfs/dbraw/zinc/31/70/92/569317092.db2.gz DEBSGRBRPFFUCX-INIZCTEOSA-N 0 0 441.329 4.546 50 30 IJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(Cl)cc4)sc3C)cc21 ZINC000019952001 569332344 /nfs/dbraw/zinc/33/23/44/569332344.db2.gz OYAMHUALCADTFE-UHFFFAOYSA-N 0 0 439.924 4.936 50 30 IJEARN Cc1ccc(NC2=C(N3CCN(c4ccccc4)CC3)C(=O)c3ccccc3C2=O)c(C)c1 ZINC000020060300 569333129 /nfs/dbraw/zinc/33/31/29/569333129.db2.gz GKTNKFOTKDOMMW-UHFFFAOYSA-N 0 0 437.543 4.828 50 30 IJEARN CCOC(=O)[C@H]1C(=O)Nc2sc3c(nc(N)c(C#N)c3C)c2[C@@H]1c1ccccc1Cl ZINC000020170889 569354103 /nfs/dbraw/zinc/35/41/03/569354103.db2.gz XEEKZGOZUKLYQI-DZGCQCFKSA-N 0 0 440.912 4.625 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)CSc3ccc(Cl)cc3)sc2C1 ZINC000095946954 569376301 /nfs/dbraw/zinc/37/63/01/569376301.db2.gz LFODIRNORFMLKG-LBPRGKRZSA-N 0 0 434.970 4.672 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487008 569405090 /nfs/dbraw/zinc/40/50/90/569405090.db2.gz ZXIJWCJCXDKWOZ-HSZRJFAPSA-N 0 0 448.544 4.645 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)sc2C1 ZINC000002622709 569411275 /nfs/dbraw/zinc/41/12/75/569411275.db2.gz RGBAHDSTEOVUJO-AWEZNQCLSA-N 0 0 449.605 4.933 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)NCCC2=CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000002624005 569411376 /nfs/dbraw/zinc/41/13/76/569411376.db2.gz YBVUZYMJUXHXOA-MRXNPFEDSA-N 0 0 431.627 4.748 50 30 IJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc4ncccc43)n2)c1 ZINC000215677111 569411420 /nfs/dbraw/zinc/41/14/20/569411420.db2.gz CUSTUZODLKRLLP-UHFFFAOYSA-N 0 0 426.501 4.908 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000002636522 569412991 /nfs/dbraw/zinc/41/29/91/569412991.db2.gz ZJFVCCHDVIPJJO-UHFFFAOYSA-N 0 0 449.923 4.842 50 30 IJEARN N#Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 ZINC000002646238 569414258 /nfs/dbraw/zinc/41/42/58/569414258.db2.gz KZNALWZCGMIWEX-UHFFFAOYSA-N 0 0 446.315 4.918 50 30 IJEARN CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002775851 569420848 /nfs/dbraw/zinc/42/08/48/569420848.db2.gz KUADFPKGBHZSLW-UHFFFAOYSA-N 0 0 448.577 4.542 50 30 IJEARN COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1cc2ccccc2o1 ZINC000002884213 569424093 /nfs/dbraw/zinc/42/40/93/569424093.db2.gz JNAVMFHILLXNEF-UHFFFAOYSA-N 0 0 429.407 4.957 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1C ZINC000226758559 569429227 /nfs/dbraw/zinc/42/92/27/569429227.db2.gz QEDVSEREFNXWIS-WCTVFOPTSA-N 0 0 442.538 4.690 50 30 IJEARN Cc1ccccc1CN1c2ccccc2/C(=N/NC(=S)Nc2c(C)cccc2C)C1=O ZINC000003041707 569438451 /nfs/dbraw/zinc/43/84/51/569438451.db2.gz AHUBDDXUXJYMJK-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1 ZINC000003041866 569438486 /nfs/dbraw/zinc/43/84/86/569438486.db2.gz CJLRGTMGGQHQTO-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2F)C1=O ZINC000003042774 569438525 /nfs/dbraw/zinc/43/85/25/569438525.db2.gz DIKNTNVPXPLHNH-NFFVHWSESA-N 0 0 446.551 4.934 50 30 IJEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000003283858 569444039 /nfs/dbraw/zinc/44/40/39/569444039.db2.gz GFZXCYWDDPQALY-UHFFFAOYSA-N 0 0 441.281 4.607 50 30 IJEARN Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000003296352 569444699 /nfs/dbraw/zinc/44/46/99/569444699.db2.gz PIMYVGRUHNENCB-UHFFFAOYSA-N 0 0 432.863 4.547 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000003301917 569445062 /nfs/dbraw/zinc/44/50/62/569445062.db2.gz KNEUOSKLGCOCJR-UHFFFAOYSA-N 0 0 433.895 4.824 50 30 IJEARN C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000003370532 569448455 /nfs/dbraw/zinc/44/84/55/569448455.db2.gz LLUQILNJWAXYQG-GJZGRUSLSA-N 0 0 443.594 4.786 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)c1 ZINC000003442641 569451307 /nfs/dbraw/zinc/45/13/07/569451307.db2.gz IQIMOVBGLOYGCL-UHFFFAOYSA-N 0 0 446.919 4.642 50 30 IJEARN C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003458702 569451820 /nfs/dbraw/zinc/45/18/20/569451820.db2.gz SBIOSBWVDKXONB-HNNXBMFYSA-N 0 0 433.643 4.506 50 30 IJEARN N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000606422461 569457245 /nfs/dbraw/zinc/45/72/45/569457245.db2.gz LVIMVHQCQPWQPU-PQCZLFTGSA-N 0 0 434.927 4.855 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(Br)c2)C1=O ZINC000008395911 569463240 /nfs/dbraw/zinc/46/32/40/569463240.db2.gz KGOHBNIEKZBZLI-WJDWOHSUSA-N 0 0 446.322 4.698 50 30 IJEARN Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1C ZINC000067217289 569464927 /nfs/dbraw/zinc/46/49/27/569464927.db2.gz CHARKEAQSXKAMN-UHFFFAOYSA-N 0 0 446.557 4.667 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817743 569476973 /nfs/dbraw/zinc/47/69/73/569476973.db2.gz XNBTYCDVHUKWRI-LJQANCHMSA-N 0 0 438.480 4.691 50 30 IJEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000008818455 569477039 /nfs/dbraw/zinc/47/70/39/569477039.db2.gz UKRYWGXERUWYNM-MZJWZYIUSA-N 0 0 440.894 4.955 50 30 IJEARN Clc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1Cl ZINC000008872282 569480964 /nfs/dbraw/zinc/48/09/64/569480964.db2.gz AVYUKXLHRTUDIV-OEAKJJBVSA-N 0 0 434.375 4.605 50 30 IJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 ZINC000008917705 569486092 /nfs/dbraw/zinc/48/60/92/569486092.db2.gz YUXUAPUWLJOWCF-QRVIBDJDSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)c(OC)c2)C3=O)cc1 ZINC000008917856 569486127 /nfs/dbraw/zinc/48/61/27/569486127.db2.gz ZKSVBPCCXGBGDZ-MXAYSNPKSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN C=CCN1c2cc(NC(=O)c3cccc(Br)c3)ccc2OCC(C)(C)C1=O ZINC000008959586 569490328 /nfs/dbraw/zinc/49/03/28/569490328.db2.gz ITIREZWYRKOTSZ-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O ZINC000008991057 569495242 /nfs/dbraw/zinc/49/52/42/569495242.db2.gz XFMUPZCGYNMXLK-JLAGCLJESA-N 0 0 448.496 4.944 50 30 IJEARN COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)cc1 ZINC000009042679 569497751 /nfs/dbraw/zinc/49/77/51/569497751.db2.gz CZHKCKQKAUPPFV-OAQYLSRUSA-N 0 0 429.516 4.860 50 30 biogenic IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1Cl ZINC000009044086 569498032 /nfs/dbraw/zinc/49/80/32/569498032.db2.gz FMCHUKOOOBUKPO-QFIPXVFZSA-N 0 0 448.906 4.912 50 30 IJEARN Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009071230 569500074 /nfs/dbraw/zinc/50/00/74/569500074.db2.gz OVMQLEUSGHEIMQ-MRXNPFEDSA-N 0 0 441.490 4.513 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009086018 569500616 /nfs/dbraw/zinc/50/06/16/569500616.db2.gz HZFJCZRLTNNTQT-QHCPKHFHSA-N 0 0 442.471 4.724 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000009088728 569500955 /nfs/dbraw/zinc/50/09/55/569500955.db2.gz WLURTHIEUUFDJZ-HXUWFJFHSA-N 0 0 429.900 4.736 50 30 IJEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 ZINC000009158101 569508463 /nfs/dbraw/zinc/50/84/63/569508463.db2.gz CGLTVCNOPUGVIL-MGPUTAFESA-N 0 0 440.956 4.558 50 30 IJEARN CCOC(=O)CSc1nc2c(c(-c3ccc(Br)cc3)c1C#N)CCCC2 ZINC000009185621 569510116 /nfs/dbraw/zinc/51/01/16/569510116.db2.gz OLVLAFUSWHNFDR-UHFFFAOYSA-N 0 0 431.355 4.917 50 30 IJEARN C=CCn1c(SCCOc2ccccc2)nnc1-c1cc(Br)ccc1O ZINC000009191289 569510631 /nfs/dbraw/zinc/51/06/31/569510631.db2.gz UHSFHVREXYXCHE-UHFFFAOYSA-N 0 0 432.343 4.770 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009306112 569521300 /nfs/dbraw/zinc/52/13/00/569521300.db2.gz FPNGFMNKPJHQKS-INIZCTEOSA-N 0 0 448.548 4.855 50 30 IJEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2[C@H]1c1ccco1 ZINC000009347873 569524351 /nfs/dbraw/zinc/52/43/51/569524351.db2.gz JQGJUPKMTKKPPJ-NRFANRHFSA-N 0 0 438.443 4.630 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009362748 569525889 /nfs/dbraw/zinc/52/58/89/569525889.db2.gz MEZBNXWCYQHGJJ-QGZVFWFLSA-N 0 0 432.701 4.867 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3Cl)s2)cc1 ZINC000009404137 569529620 /nfs/dbraw/zinc/52/96/20/569529620.db2.gz HQDSKLNLSZRPRF-UHFFFAOYSA-N 0 0 447.969 4.565 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009423995 569533013 /nfs/dbraw/zinc/53/30/13/569533013.db2.gz YARJMVLTVUCMQG-FPTDNZKUSA-N 0 0 433.435 4.521 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009428655 569533535 /nfs/dbraw/zinc/53/35/35/569533535.db2.gz JKJANMHHXGXWSK-LJQANCHMSA-N 0 0 438.823 4.620 50 30 IJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009460828 569536955 /nfs/dbraw/zinc/53/69/55/569536955.db2.gz VZOIKFYJCUVJPL-QFIPXVFZSA-N 0 0 442.427 4.580 50 30 IJEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 ZINC000009540043 569545724 /nfs/dbraw/zinc/54/57/24/569545724.db2.gz KNUUQNBVCDRPQN-XMMPIXPASA-N 0 0 428.488 4.785 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000009548721 569546506 /nfs/dbraw/zinc/54/65/06/569546506.db2.gz PFYJFMMOLBBOEQ-HNNXBMFYSA-N 0 0 442.972 4.590 50 30 IJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(F)cc3)nn21 ZINC000009597403 569550935 /nfs/dbraw/zinc/55/09/35/569550935.db2.gz QQSRXADGIYAPKS-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCC(C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608762 569552205 /nfs/dbraw/zinc/55/22/05/569552205.db2.gz XHRCAWLXWRUXRJ-SFHVURJKSA-N 0 0 439.581 4.727 50 30 IJEARN CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F ZINC000009631935 569553887 /nfs/dbraw/zinc/55/38/87/569553887.db2.gz VDLGISODBBBXIW-UHFFFAOYSA-N 0 0 443.935 4.996 50 30 IJEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(Cl)sc3Cl)sc2C1 ZINC000009639424 569555222 /nfs/dbraw/zinc/55/52/22/569555222.db2.gz FKZQLLVZSQLCAB-UHFFFAOYSA-N 0 0 430.338 4.755 50 30 IJEARN O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)ccc2O)c(C(F)(F)F)c1 ZINC000009720934 569563353 /nfs/dbraw/zinc/56/33/53/569563353.db2.gz DICKXCYNANPYOD-ZVBGSRNCSA-N 0 0 432.196 4.613 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731791 569564684 /nfs/dbraw/zinc/56/46/84/569564684.db2.gz QNBIIGMJTRMEBF-JOCHJYFZSA-N 0 0 448.498 4.760 50 30 IJEARN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)c1 ZINC000009969625 569576083 /nfs/dbraw/zinc/57/60/83/569576083.db2.gz SVWUVFBDHGEBNF-DEOSSOPVSA-N 0 0 427.500 4.830 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 ZINC000010437613 517328963 /nfs/dbraw/zinc/32/89/63/517328963.db2.gz UPXPMNXKFNRPTA-UHFFFAOYSA-N 0 0 437.590 4.617 50 30 IJEARN C#C[C@](C)(CC)NC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000001421916 518356888 /nfs/dbraw/zinc/35/68/88/518356888.db2.gz HABGFRWADPXSCA-QGZVFWFLSA-N 0 0 426.851 4.662 50 30 IJEARN Cc1cc(-c2ccccc2)nc(N=NC(C)c2ccc(I)cc2)n1 ZINC000013548683 518466974 /nfs/dbraw/zinc/46/69/74/518466974.db2.gz NZJMVZVGYYHUTI-OEAKJJBVSA-N 0 0 428.277 4.893 50 30 IJEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000229842592 518592729 /nfs/dbraw/zinc/59/27/29/518592729.db2.gz MSPDTUAHYIXVPH-FKBYEOEOSA-N 0 0 426.476 4.737 50 30 IJEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)n1C ZINC000014977834 518653015 /nfs/dbraw/zinc/65/30/15/518653015.db2.gz DVLQHLFYQZRXFH-SFHVURJKSA-N 0 0 430.936 4.513 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1 ZINC000035765532 518744560 /nfs/dbraw/zinc/74/45/60/518744560.db2.gz WDTYDFOCTUUVDF-UHFFFAOYSA-N 0 0 438.474 4.723 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(C)cc1 ZINC000035809369 518744845 /nfs/dbraw/zinc/74/48/45/518744845.db2.gz CRCPPIJFQBYNCI-UHFFFAOYSA-N 0 0 430.548 4.796 50 30 IJEARN C=CCN(CC=C)C(=O)c1c(=O)cc(C)n2c1C[C@H](c1cccnc1)Sc1ccccc1-2 ZINC000012167623 518767227 /nfs/dbraw/zinc/76/72/27/518767227.db2.gz IOIHRIQRRSNDLH-XMMPIXPASA-N 0 0 443.572 4.745 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)N1C(=S)N=NC1c1cccs1 ZINC000062579937 518780005 /nfs/dbraw/zinc/78/00/05/518780005.db2.gz BFBPMNVHTXQRTE-NSHDSACASA-N 0 0 425.004 4.786 50 30 IJEARN C=CCN1C(=O)/C(=C/c2csc(N(C(C)=O)c3cccc(C)c3C)n2)SC1=S ZINC000012867477 518828292 /nfs/dbraw/zinc/82/82/92/518828292.db2.gz BOPRAIUJEUWCFX-YVLHZVERSA-N 0 0 429.592 4.832 50 30 IJEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCOCC3)n2)cc1 ZINC000094992851 519007541 /nfs/dbraw/zinc/00/75/41/519007541.db2.gz CRNGXDUQSKRRDC-UHFFFAOYSA-N 0 0 449.498 4.628 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)cc1OC ZINC000012413423 519015059 /nfs/dbraw/zinc/01/50/59/519015059.db2.gz KPGZVVWOJGLAQC-QNGOZBTKSA-N 0 0 433.504 4.836 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000009472446 519024612 /nfs/dbraw/zinc/02/46/12/519024612.db2.gz ZCSDGEAQFPRBCW-QFIPXVFZSA-N 0 0 433.435 4.762 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2cccc3cccnc32)cc1OC ZINC000040034491 519034439 /nfs/dbraw/zinc/03/44/39/519034439.db2.gz FNRADYKYPXDWNH-HSZRJFAPSA-N 0 0 446.547 4.559 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1C ZINC000013112932 519171164 /nfs/dbraw/zinc/17/11/64/519171164.db2.gz PKJCFGBFMDGVAG-UHFFFAOYSA-N 0 0 430.961 4.627 50 30 IJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 ZINC000001121890 519191800 /nfs/dbraw/zinc/19/18/00/519191800.db2.gz KJTGVRYWNCLZDS-UHFFFAOYSA-N 0 0 440.594 4.516 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1 ZINC000001035363 519228498 /nfs/dbraw/zinc/22/84/98/519228498.db2.gz GMMWQGMHHMYHIW-HNNXBMFYSA-N 0 0 449.605 4.920 50 30 IJEARN C=CCn1c(SCC(=O)Nc2scc(CC(C)C)c2C(=O)OCC)nnc1C1CC1 ZINC000021243229 519229296 /nfs/dbraw/zinc/22/92/96/519229296.db2.gz SMDHRLYRQHZNEM-UHFFFAOYSA-N 0 0 448.614 4.509 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1Cl ZINC000009508534 519250435 /nfs/dbraw/zinc/25/04/35/519250435.db2.gz KEHFORSSXHAZHX-LBPRGKRZSA-N 0 0 437.352 4.828 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000002624004 519250745 /nfs/dbraw/zinc/25/07/45/519250745.db2.gz YBVUZYMJUXHXOA-INIZCTEOSA-N 0 0 431.627 4.748 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccc(OC)cc1 ZINC000012817796 519254874 /nfs/dbraw/zinc/25/48/74/519254874.db2.gz OVRXVXPWFRAUEI-IAGOWNOFSA-N 0 0 434.565 4.598 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O ZINC000009085559 519254921 /nfs/dbraw/zinc/25/49/21/519254921.db2.gz KRWNISMIMDJVKC-HUUCEWRRSA-N 0 0 439.968 4.694 50 30 IJEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000012402672 519366291 /nfs/dbraw/zinc/36/62/91/519366291.db2.gz RRCFPWVTPVSCEO-QFIPXVFZSA-N 0 0 442.522 4.802 50 30 IJEARN CC(C)c1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccnc1 ZINC000002664999 519844304 /nfs/dbraw/zinc/84/43/04/519844304.db2.gz PKTDGAMWKFTRDW-XMMPIXPASA-N 0 0 448.596 4.599 50 30 IJEARN CCCCCCCC(=O)N1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000102992256 519961235 /nfs/dbraw/zinc/96/12/35/519961235.db2.gz WYAHKTXXHBGEKI-UHFFFAOYSA-N 0 0 438.494 4.760 50 30 IJEARN CCCCCCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000097954265 520051409 /nfs/dbraw/zinc/05/14/09/520051409.db2.gz NQEFFHUBPPYVPG-UHFFFAOYSA-N 0 0 440.569 4.582 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058801 520229005 /nfs/dbraw/zinc/22/90/05/520229005.db2.gz MIHYTYDTBCYMMT-OAQYLSRUSA-N 0 0 431.916 4.770 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@H]2c2ccccc2)C1 ZINC000020850094 520268534 /nfs/dbraw/zinc/26/85/34/520268534.db2.gz ZEMYZMGQLNIPID-QFIPXVFZSA-N 0 0 444.560 4.911 50 30 IJEARN CCCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000013140776 520290424 /nfs/dbraw/zinc/29/04/24/520290424.db2.gz AKJHUSXCHXDLLF-GQCTYLIASA-N 0 0 433.298 4.914 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1 ZINC000019875031 520496266 /nfs/dbraw/zinc/49/62/66/520496266.db2.gz QTPJJQVNTHMWFX-XMMPIXPASA-N 0 0 447.560 4.677 50 30 IJEARN CCOc1cc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC ZINC000096767083 520638206 /nfs/dbraw/zinc/63/82/06/520638206.db2.gz DWIFXRHBONMVFX-ALCCZGGFSA-N 0 0 433.298 4.914 50 30 IJEARN CCOc1cc(CN=Nc2nc(C)c(C)s2)ccc1OC(=O)c1cccc(OC)c1 ZINC000009925858 520641976 /nfs/dbraw/zinc/64/19/76/520641976.db2.gz YWPRLTKYKWNJHR-YDZHTSKRSA-N 0 0 425.510 4.832 50 30 IJEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(N3CCN(CC)CC3)c(F)c1)O[C@@H](C)C2 ZINC000096765558 520789754 /nfs/dbraw/zinc/78/97/54/520789754.db2.gz FKROZMXGMYUWPP-CNRGFGOASA-N 0 0 438.543 4.586 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)o2)cc1 ZINC000012618301 520877618 /nfs/dbraw/zinc/87/76/18/520877618.db2.gz ZLYHIAVWACTZAW-HSZRJFAPSA-N 0 0 431.488 4.808 50 30 IJEARN CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000009679115 521579943 /nfs/dbraw/zinc/57/99/43/521579943.db2.gz QVCBBPSWDMDKIL-IQGLISFBSA-N 0 0 447.531 4.629 50 30 IJEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2ccncc2)cc1 ZINC000035481045 522036245 /nfs/dbraw/zinc/03/62/45/522036245.db2.gz JLNJECWDRWOMOP-SFHVURJKSA-N 0 0 443.551 4.952 50 30 IJEARN CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCC[C@H](C(F)(F)F)C1 ZINC000082068078 522065435 /nfs/dbraw/zinc/06/54/35/522065435.db2.gz UNAKCZFYVVRTEM-AEFFLSMTSA-N 0 0 427.511 4.793 50 30 IJEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2ccncc2)cc1 ZINC000035481043 522426653 /nfs/dbraw/zinc/42/66/53/522426653.db2.gz JLNJECWDRWOMOP-GOSISDBHSA-N 0 0 443.551 4.952 50 30 IJEARN COc1cc(OC)c(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br ZINC000002189446 522788623 /nfs/dbraw/zinc/78/86/23/522788623.db2.gz NFMZLFLFMHDDEH-NVMNQCDNSA-N 0 0 447.354 4.975 50 30 IJEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCc3c(C)noc3C)c(OC)c1)C2 ZINC000095476888 523024066 /nfs/dbraw/zinc/02/40/66/523024066.db2.gz YPKSWNVZOYTEJL-LSCVHKIXSA-N 0 0 435.476 4.719 50 30 IJEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N[C@H](C)CC12CC3CC(CC(C3)C1)C2 ZINC000065302156 523269480 /nfs/dbraw/zinc/26/94/80/523269480.db2.gz GGHIWBYTWBOHCR-KNEUKCCGSA-N 0 0 427.589 4.774 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(C)c2)c1C ZINC000032973268 523634462 /nfs/dbraw/zinc/63/44/62/523634462.db2.gz OSWSUWNOSHECDN-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)cc2)Nc2ccc(C)cc2C)c1C ZINC000032973227 523635228 /nfs/dbraw/zinc/63/52/28/523635228.db2.gz YEYSUQMGUHUMDT-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262314 523707970 /nfs/dbraw/zinc/70/79/70/523707970.db2.gz CGZZUKHLBXAYPH-OCDBCJEZSA-N 0 0 441.862 4.949 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cc(Cl)ccc1Cl ZINC000013566885 523726019 /nfs/dbraw/zinc/72/60/19/523726019.db2.gz IZGWGEJMTILDKV-ACNSNUFOSA-N 0 0 426.300 4.723 50 30 IJEARN CC[C@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000095944757 523804616 /nfs/dbraw/zinc/80/46/16/523804616.db2.gz OPSXDOJKSIBRNM-QGZVFWFLSA-N 0 0 426.933 4.589 50 30 IJEARN CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 ZINC000013389594 523875660 /nfs/dbraw/zinc/87/56/60/523875660.db2.gz OPAHHVQKPNNISM-PDGQHHTCSA-N 0 0 427.913 4.705 50 30 IJEARN CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCC[C@H](C(F)(F)F)C1 ZINC000082068079 523924182 /nfs/dbraw/zinc/92/41/82/523924182.db2.gz UNAKCZFYVVRTEM-WMZOPIPTSA-N 0 0 427.511 4.793 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013285576 523968399 /nfs/dbraw/zinc/96/83/99/523968399.db2.gz BXGTYUOHBCXACL-IBGZPJMESA-N 0 0 438.351 4.787 50 30 IJEARN CCc1ccc(OCc2nnc(Sc3ccc(C#N)cn3)n2Cc2ccccc2)cc1 ZINC000024757065 524008214 /nfs/dbraw/zinc/00/82/14/524008214.db2.gz BVMYLCZDIRKLMM-UHFFFAOYSA-N 0 0 427.533 4.886 50 30 IJEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)c1 ZINC000002226247 524197843 /nfs/dbraw/zinc/19/78/43/524197843.db2.gz FJKPHVVHBCECAQ-QFIPXVFZSA-N 0 0 434.565 4.522 50 30 IJEARN Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)NCc2ccc(Cl)cc2)n1 ZINC000012436705 524576509 /nfs/dbraw/zinc/57/65/09/524576509.db2.gz ONJQCFHPDMPGMQ-UHFFFAOYSA-N 0 0 428.323 4.798 50 30 IJEARN COc1ccccc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576112 524623384 /nfs/dbraw/zinc/62/33/84/524623384.db2.gz CHXQAWDNWJQHRX-VIFPVBQESA-N 0 0 435.189 4.669 50 30 IJEARN COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000035330657 524799516 /nfs/dbraw/zinc/79/95/16/524799516.db2.gz QJXGNODQWFWXQA-WYMPLXKRSA-N 0 0 434.419 4.721 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 ZINC000013134062 524897553 /nfs/dbraw/zinc/89/75/53/524897553.db2.gz FNZYLEDKEKTLDH-QHCPKHFHSA-N 0 0 448.592 4.711 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000021660449 525234531 /nfs/dbraw/zinc/23/45/31/525234531.db2.gz HYFKXXIEEHQBRC-UPCLLVRISA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000021660441 525400813 /nfs/dbraw/zinc/40/08/13/525400813.db2.gz FDZDZKXLGGKUBH-MWTRTKDXSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000021660451 525401484 /nfs/dbraw/zinc/40/14/84/525401484.db2.gz HYFKXXIEEHQBRC-VOIUYBSRSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984266 526030577 /nfs/dbraw/zinc/03/05/77/526030577.db2.gz RJSWSOWSYQLIDK-UHFFFAOYSA-N 0 0 433.485 4.682 50 30 IJEARN Cc1ccc(C(=O)N2[C@H](C)CN(C(=O)C(C)(C)C)C[C@@H]2C)cc1NC(=O)c1ccccc1 ZINC000328592971 526141227 /nfs/dbraw/zinc/14/12/27/526141227.db2.gz LXAFOXZRWKBOAE-KDURUIRLSA-N 0 0 435.568 4.739 50 30 IJEARN Cc1ccc2c(c1Br)/C(=N/c1ccc([N+](=O)[O-])cc1Br)C(=O)N2 ZINC000012275618 526222039 /nfs/dbraw/zinc/22/20/39/526222039.db2.gz QTALESPIFCQOQN-UHFFFAOYSA-N 0 0 439.063 4.501 50 30 IJEARN CSc1nnc(C)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000020617957 526227347 /nfs/dbraw/zinc/22/73/47/526227347.db2.gz AOLQRNNNJCKCST-UFWORHAWSA-N 0 0 441.738 4.779 50 30 IJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000001413245 526268419 /nfs/dbraw/zinc/26/84/19/526268419.db2.gz CNBGRAYPEWJPSP-MJGOQNOKSA-N 0 0 432.303 4.751 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000035421015 526353805 /nfs/dbraw/zinc/35/38/05/526353805.db2.gz QWEOCIHEKPOVNG-DIBVOSKASA-N 0 0 437.908 4.682 50 30 IJEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCC1 ZINC000021722532 526383540 /nfs/dbraw/zinc/38/35/40/526383540.db2.gz STCDTOZORFXALC-SANMLTNESA-N 0 0 447.535 4.626 50 30 IJEARN Clc1ccccc1CC=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004953947 526987778 /nfs/dbraw/zinc/98/77/78/526987778.db2.gz WHBPKKYZXJNKAR-GTDGPUSRSA-N 0 0 425.968 4.617 50 30 IJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(Br)o1 ZINC000012278537 527040474 /nfs/dbraw/zinc/04/04/74/527040474.db2.gz MYSFIOBUNHZCIM-YRNVUSSQSA-N 0 0 428.105 4.696 50 30 IJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000012562073 527043600 /nfs/dbraw/zinc/04/36/00/527043600.db2.gz OOLCNRYONYQPOM-CQSZACIVSA-N 0 0 429.261 4.930 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(Br)c1)CN(Cc1ccncc1)CO3 ZINC000008993097 527124455 /nfs/dbraw/zinc/12/44/55/527124455.db2.gz OONJKHBSUSWLEK-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccc(Br)cc1)CN(Cc1ccccn1)CO3 ZINC000020649453 527124803 /nfs/dbraw/zinc/12/48/03/527124803.db2.gz NOQJVZOGTNCTJX-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN FC(F)(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F ZINC000095676729 527663057 /nfs/dbraw/zinc/66/30/57/527663057.db2.gz XLBTXLUOMWOOEO-QWWZWVQMSA-N 0 0 439.869 4.842 50 30 IJEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000702480 555543147 /nfs/dbraw/zinc/54/31/47/555543147.db2.gz BKMZIHRJPRNVII-CQSZACIVSA-N 0 0 436.364 4.999 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1cccnc1 ZINC000000959769 555590993 /nfs/dbraw/zinc/59/09/93/555590993.db2.gz VVFZYRADGDRKPK-LJQANCHMSA-N 0 0 444.560 4.658 50 30 IJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)oc21 ZINC000001108881 555630518 /nfs/dbraw/zinc/63/05/18/555630518.db2.gz DGXBPHUNGWHTGQ-NRFANRHFSA-N 0 0 447.418 4.952 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000001444191 555698506 /nfs/dbraw/zinc/69/85/06/555698506.db2.gz CWMIWWYWPNNHFR-PAHSPFOQSA-N 0 0 429.475 4.590 50 30 IJEARN CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1O ZINC000001461728 555700904 /nfs/dbraw/zinc/70/09/04/555700904.db2.gz ZVDPYTIYKSBQNR-UHFFFAOYSA-N 0 0 446.341 4.597 50 30 IJEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\CCCCCCC(=O)OC ZINC000002052959 555729511 /nfs/dbraw/zinc/72/95/11/555729511.db2.gz STIXHJDOQVONMX-BEIQUOEZSA-N 0 0 445.610 4.639 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000002057112 555731163 /nfs/dbraw/zinc/73/11/63/555731163.db2.gz HJSUQSMHZYUYNP-IBGZPJMESA-N 0 0 438.351 4.787 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002066378 555733347 /nfs/dbraw/zinc/73/33/47/555733347.db2.gz SYBULCWNYUUQGP-JOCHJYFZSA-N 0 0 427.541 4.738 50 30 IJEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N ZINC000002175437 555752456 /nfs/dbraw/zinc/75/24/56/555752456.db2.gz RTGLEGQWEWTROQ-VLYZUMCXSA-N 0 0 437.521 4.620 50 30 IJEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl ZINC000002190645 555756501 /nfs/dbraw/zinc/75/65/01/555756501.db2.gz KQDMZUNTRMTMDG-OAQYLSRUSA-N 0 0 431.960 4.914 50 30 IJEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000002244989 555761870 /nfs/dbraw/zinc/76/18/70/555761870.db2.gz VJLLWPJRQNEQJA-FQEVSTJZSA-N 0 0 440.956 4.558 50 30 IJEARN O=C(NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002257388 555763114 /nfs/dbraw/zinc/76/31/14/555763114.db2.gz UYBBKPQWVQDWQA-UHFFFAOYSA-N 0 0 431.258 4.763 50 30 IJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000002573267 555788264 /nfs/dbraw/zinc/78/82/64/555788264.db2.gz NOAWZPAWOXVBRH-BUVRLJJBSA-N 0 0 444.940 4.630 50 30 IJEARN COc1cc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)ccc1O ZINC000002773673 555816745 /nfs/dbraw/zinc/81/67/45/555816745.db2.gz DCOQESNAUVLWLQ-VWLOTQADSA-N 0 0 442.515 4.710 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000002774756 555817126 /nfs/dbraw/zinc/81/71/26/555817126.db2.gz XFSLFKJRAZIXOM-HSZRJFAPSA-N 0 0 437.923 4.930 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 ZINC000002868679 555848696 /nfs/dbraw/zinc/84/86/96/555848696.db2.gz XSJRVMAOYJIPBB-OSPHWJPCSA-N 0 0 436.577 4.739 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002928192 555863641 /nfs/dbraw/zinc/86/36/41/555863641.db2.gz YNGOQBWTGSOKOZ-UQBPGWFLSA-N 0 0 445.515 4.730 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000004047043 555955133 /nfs/dbraw/zinc/95/51/33/555955133.db2.gz IVWRDCMXXZSZPF-HSZRJFAPSA-N 0 0 442.625 4.797 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004063561 555957073 /nfs/dbraw/zinc/95/70/73/555957073.db2.gz WMGKQUGVXGSGQT-DEOSSOPVSA-N 0 0 439.552 4.938 50 30 IJEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc43)cc2)cc1 ZINC000004260995 555980073 /nfs/dbraw/zinc/98/00/73/555980073.db2.gz QBOQVBFKAHTQAB-YZSQISJMSA-N 0 0 444.512 4.680 50 30 IJEARN O=C(CO/N=C/c1cc(Br)ccc1O)N1c2ccccc2Oc2ccccc21 ZINC000008399600 556165570 /nfs/dbraw/zinc/16/55/70/556165570.db2.gz OSDSKAQXLKEJQS-FSJBWODESA-N 0 0 439.265 4.976 50 30 IJEARN COc1ccc(C=CC(=O)c2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1 ZINC000008410060 556167073 /nfs/dbraw/zinc/16/70/73/556167073.db2.gz BAZVPXYHLGUJIY-CXUHLZMHSA-N 0 0 426.472 4.833 50 30 aggregator IJEARN CCCCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008424646 556167993 /nfs/dbraw/zinc/16/79/93/556167993.db2.gz AGHJQSRIRBQNQQ-UHFFFAOYSA-N 0 0 428.602 4.509 50 30 IJEARN Cc1cc(C)n(-c2nc(N=NC(C)c3ccccc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000008456254 556185787 /nfs/dbraw/zinc/18/57/87/556185787.db2.gz VMVRJJPSYIKNHS-LQKURTRISA-N 0 0 432.919 4.907 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008905522 556231580 /nfs/dbraw/zinc/23/15/80/556231580.db2.gz JOVFEWLMPRKTDS-QHCPKHFHSA-N 0 0 428.488 4.649 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370811 556286097 /nfs/dbraw/zinc/28/60/97/556286097.db2.gz AGAPHKHNYQBLCX-HSZRJFAPSA-N 0 0 429.472 4.704 50 30 IJEARN Cc1ccc([C@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009430270 556291302 /nfs/dbraw/zinc/29/13/02/556291302.db2.gz BKTLURDTKQGBIE-HXUWFJFHSA-N 0 0 437.503 4.662 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000009559930 556298929 /nfs/dbraw/zinc/29/89/29/556298929.db2.gz NHTKZPDGMVMUGO-KBPBESRZSA-N 0 0 429.875 4.501 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000010035393 556323069 /nfs/dbraw/zinc/32/30/69/556323069.db2.gz ZGDTWVDSNLGVEU-HXUWFJFHSA-N 0 0 433.493 4.501 50 30 IJEARN N#C[C@@H](c1nc2ccccc2nc1NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032765196 556332421 /nfs/dbraw/zinc/33/24/21/556332421.db2.gz IDPBRJNRWNGHIK-IBGZPJMESA-N 0 0 426.929 4.676 50 30 IJEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1 ZINC000015016110 556485554 /nfs/dbraw/zinc/48/55/54/556485554.db2.gz LJGZDRTVFZHIGJ-PFONDFGASA-N 0 0 448.729 4.625 50 30 IJEARN Cc1cccc(C)c1/N=C(/[C@@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 ZINC000015781306 556551479 /nfs/dbraw/zinc/55/14/79/556551479.db2.gz FOLOPIXOTNTXLO-FULOGMNRSA-N 0 0 425.536 4.700 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972010 556589875 /nfs/dbraw/zinc/58/98/75/556589875.db2.gz GKNICTSHBIHVBE-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2OC)c(C)n1 ZINC000032972952 556591642 /nfs/dbraw/zinc/59/16/42/556591642.db2.gz OXUGVHXXICDRDF-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973141 556593361 /nfs/dbraw/zinc/59/33/61/556593361.db2.gz ANTOYHHJESTIBH-UHFFFAOYSA-N 0 0 447.583 4.668 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(F)c2)c1C ZINC000032973406 556594142 /nfs/dbraw/zinc/59/41/42/556594142.db2.gz QKTJVJWOFTZBMP-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc(F)c(Cl)c1 ZINC000032973719 556595567 /nfs/dbraw/zinc/59/55/67/556595567.db2.gz MKDJZSHBHKDBLQ-UHFFFAOYSA-N 0 0 441.938 4.578 50 30 IJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC ZINC000016426794 556606838 /nfs/dbraw/zinc/60/68/38/556606838.db2.gz AEBFZVHZUCZKIT-RDJZCZTQSA-N 0 0 425.912 4.752 50 30 IJEARN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 ZINC000033735557 556628394 /nfs/dbraw/zinc/62/83/94/556628394.db2.gz GRFZRVYCVHWBOB-KGENOOAVSA-N 0 0 433.847 4.912 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016731894 556631525 /nfs/dbraw/zinc/63/15/25/556631525.db2.gz SCPKNKZTLDHKMW-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000016742389 556636266 /nfs/dbraw/zinc/63/62/66/556636266.db2.gz KZBMBBINTITJFM-XMMPIXPASA-N 0 0 446.547 4.862 50 30 IJEARN N#CC1(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)CCCC1 ZINC000011725355 556648532 /nfs/dbraw/zinc/64/85/32/556648532.db2.gz HJDWZTXTTVBEGD-UHFFFAOYSA-N 0 0 447.417 4.722 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)cc(C)cc1C ZINC000017085300 556657093 /nfs/dbraw/zinc/65/70/93/556657093.db2.gz RCAUWMUENXYAIX-HGFVNXKRSA-N 0 0 425.529 4.897 50 30 IJEARN C=CCOC(=O)COc1ccc2oc(=O)c(-c3ccc(Br)cc3)c(C)c2c1 ZINC000011866276 556666267 /nfs/dbraw/zinc/66/62/67/556666267.db2.gz BNKJGYIRHIZFIS-UHFFFAOYSA-N 0 0 429.266 4.639 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CC=C)cc1OCC ZINC000011914096 556673585 /nfs/dbraw/zinc/67/35/85/556673585.db2.gz VTKKMCULQIUNMC-RUZDIDTESA-N 0 0 445.519 4.785 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1C ZINC000017242345 556674282 /nfs/dbraw/zinc/67/42/82/556674282.db2.gz IHKAVJMNLWTVNK-IPQBESIJSA-N 0 0 443.956 4.803 50 30 IJEARN CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2O)cc1 ZINC000239259374 556682172 /nfs/dbraw/zinc/68/21/72/556682172.db2.gz ZCJSKXOSCPDSOI-UHFFFAOYSA-N 0 0 431.359 4.882 50 30 IJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OCC(C)C ZINC000013591961 556700419 /nfs/dbraw/zinc/70/04/19/556700419.db2.gz XNRYYMZANNROOF-UHFFFAOYSA-N 0 0 443.503 4.501 50 30 biogenic IJEARN CN(C(=O)CSc1nc2ccccc2n1Cc1ccccc1C#N)c1ccc(F)cc1 ZINC000033050489 556798876 /nfs/dbraw/zinc/79/88/76/556798876.db2.gz LLEIYFPRMBWFEU-UHFFFAOYSA-N 0 0 430.508 4.850 50 30 IJEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)S1 ZINC000034222300 556806058 /nfs/dbraw/zinc/80/60/58/556806058.db2.gz LJGZDRTVFZHIGJ-CCEZHUSRSA-N 0 0 448.729 4.625 50 30 IJEARN N#Cc1ccc(F)c(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 ZINC000011228923 556875828 /nfs/dbraw/zinc/87/58/28/556875828.db2.gz VWKOPRKJWWBGNS-UHFFFAOYSA-N 0 0 425.508 4.695 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019788471 556914220 /nfs/dbraw/zinc/91/42/20/556914220.db2.gz MSMBWUGMVVKTBF-QHCPKHFHSA-N 0 0 430.504 4.658 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1C#N ZINC000013945813 556974549 /nfs/dbraw/zinc/97/45/49/556974549.db2.gz MSCZMKCCYYEACD-UHFFFAOYSA-N 0 0 444.516 4.947 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1Sc1ncnc2sc(C)c(C)c21 ZINC000023074902 556995380 /nfs/dbraw/zinc/99/53/80/556995380.db2.gz GQMHLHGBTICPKW-UHFFFAOYSA-N 0 0 427.530 4.955 50 30 IJEARN CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cn2ccccc2c1C#N ZINC000023078567 556996051 /nfs/dbraw/zinc/99/60/51/556996051.db2.gz JCOMUWXVGQEZMI-HXUWFJFHSA-N 0 0 444.318 4.616 50 30 IJEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccccc2)Nc2cc(C)cc(C)c2)CC1 ZINC000032946349 557031665 /nfs/dbraw/zinc/03/16/65/557031665.db2.gz XNMAKJHLOHKOEI-UHFFFAOYSA-N 0 0 442.563 4.743 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2cccnc2)cc1OC ZINC000046128387 557039092 /nfs/dbraw/zinc/03/90/92/557039092.db2.gz YBRYAXOTWMNAQG-UHFFFAOYSA-N 0 0 446.551 4.794 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(C)C)c2)ccc1C ZINC000046128765 557039263 /nfs/dbraw/zinc/03/92/63/557039263.db2.gz ZVRGFEASGOGHSO-UHFFFAOYSA-N 0 0 443.551 4.870 50 30 IJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccc(OC)cc2s1 ZINC000033271564 557049498 /nfs/dbraw/zinc/04/94/98/557049498.db2.gz ORHHAKWXXIXQQL-QGZVFWFLSA-N 0 0 446.532 4.838 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796013 557204540 /nfs/dbraw/zinc/20/45/40/557204540.db2.gz PEDRYKCDCSAPDE-HSZRJFAPSA-N 0 0 447.487 4.508 50 30 IJEARN COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc(OC)c1OC ZINC000018197526 557246907 /nfs/dbraw/zinc/24/69/07/557246907.db2.gz FEQZJJXXGIXURZ-QFIPXVFZSA-N 0 0 437.492 4.642 50 30 IJEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195385 557247685 /nfs/dbraw/zinc/24/76/85/557247685.db2.gz SSPMFOZPBBVBTD-OAQYLSRUSA-N 0 0 445.519 4.796 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccccn1 ZINC000018196873 557248322 /nfs/dbraw/zinc/24/83/22/557248322.db2.gz WHTCUYYTKQDPKO-NYHFZMIOSA-N 0 0 440.528 4.580 50 30 IJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000027020956 557255170 /nfs/dbraw/zinc/25/51/70/557255170.db2.gz PWPACRRTRPKNOR-WIYYLYMNSA-N 0 0 441.549 4.684 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC ZINC000014085133 557299957 /nfs/dbraw/zinc/29/99/57/557299957.db2.gz SXHIJNJZQMIQTG-JKSUJKDBSA-N 0 0 440.544 4.637 50 30 IJEARN N#Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000102316373 557316261 /nfs/dbraw/zinc/31/62/61/557316261.db2.gz IXHCWMLMCBACAD-MRXNPFEDSA-N 0 0 446.230 4.987 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102540352 557348051 /nfs/dbraw/zinc/34/80/51/557348051.db2.gz YYBVXZPROMUFEI-YKGCWQKYSA-N 0 0 449.547 4.593 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102542358 557348459 /nfs/dbraw/zinc/34/84/59/557348459.db2.gz AVQZMMAASMFSJC-SBXHHDGASA-N 0 0 442.515 4.583 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102586869 557356016 /nfs/dbraw/zinc/35/60/16/557356016.db2.gz RMJCGIVVIGDMBE-YDJIHCHBSA-N 0 0 429.900 4.579 50 30 IJEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl ZINC000102620131 557359645 /nfs/dbraw/zinc/35/96/45/557359645.db2.gz HEBHCACIRPIMAZ-OAHLLOKOSA-N 0 0 440.824 4.852 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102649370 557361358 /nfs/dbraw/zinc/36/13/58/557361358.db2.gz BVHHMHSSOLMHJK-YJBPAFNHSA-N 0 0 439.511 4.940 50 30 IJEARN COc1ccc(-c2csc(-c3c(O)cn(N=Cc4c[nH]c5ccccc45)c3N)n2)cc1 ZINC000102729268 557370819 /nfs/dbraw/zinc/37/08/19/557370819.db2.gz QKXLGVQPBAAMJA-DEDDAGERSA-N 0 0 429.505 4.896 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735379 557372834 /nfs/dbraw/zinc/37/28/34/557372834.db2.gz STAWKSGLCMVKCJ-RPUIFAKWSA-N 0 0 443.474 4.771 50 30 IJEARN N#Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c32)cc1 ZINC000033421936 557396314 /nfs/dbraw/zinc/39/63/14/557396314.db2.gz MNXYLONAHPAVPZ-UHFFFAOYSA-N 0 0 428.517 4.854 50 30 IJEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OC)c4ccccc34)C(=O)N2C)cc1 ZINC000100297399 557398648 /nfs/dbraw/zinc/39/86/48/557398648.db2.gz IEWIMEOAORCFME-JEBQXDLDSA-N 0 0 432.501 4.869 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102863077 557403186 /nfs/dbraw/zinc/40/31/86/557403186.db2.gz UQLQICAJUHQNDN-AYWGPLOBSA-N 0 0 442.471 4.568 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000102866780 557404808 /nfs/dbraw/zinc/40/48/08/557404808.db2.gz DXRNOFPZWAOQQM-BCXXCYPGSA-N 0 0 426.428 4.777 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102890846 557405464 /nfs/dbraw/zinc/40/54/64/557405464.db2.gz ZAHFJAYMRVDUQM-JBCNATCCSA-N 0 0 443.927 4.585 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000102881906 557408052 /nfs/dbraw/zinc/40/80/52/557408052.db2.gz RVRGINQXCLKIKC-NHFXJNLRSA-N 0 0 434.517 4.785 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102882214 557408307 /nfs/dbraw/zinc/40/83/07/557408307.db2.gz KAFFMZKSBCTWIY-LFVOPCPISA-N 0 0 438.480 4.534 50 30 IJEARN O=[N+]([O-])c1cccc(CC=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 ZINC000100501086 557411378 /nfs/dbraw/zinc/41/13/78/557411378.db2.gz PFXRQINBSSZYDY-DXKLOXKNSA-N 0 0 433.380 4.941 50 30 IJEARN C=CCOC(=O)c1sc(N[C@@H]2OC(=O)c3ccccc32)c(C(=O)OCCCC)c1C ZINC000044827169 557537638 /nfs/dbraw/zinc/53/76/38/557537638.db2.gz IVBZUJBZJOUDIU-GOSISDBHSA-N 0 0 429.494 4.637 50 30 IJEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000044858854 557538050 /nfs/dbraw/zinc/53/80/50/557538050.db2.gz ILGBQPVHCYCHGG-QHCPKHFHSA-N 0 0 446.482 4.695 50 30 IJEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCC2 ZINC000000862720 557836258 /nfs/dbraw/zinc/83/62/58/557836258.db2.gz UAGGBEBMAOOQGE-MXXWWZHRSA-N 0 0 436.536 4.895 50 30 IJEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1sc2ccccc2c1Cl ZINC000002196371 562926196 /nfs/dbraw/zinc/92/61/96/562926196.db2.gz DGZDPEVCRKIJQY-UHFFFAOYSA-N 0 0 441.921 4.952 50 30 IJEARN N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F ZINC000002631706 562928855 /nfs/dbraw/zinc/92/88/55/562928855.db2.gz JNZUWRKGDZJFDF-UHFFFAOYSA-N 0 0 444.373 4.616 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)CCC2 ZINC000003430060 562935675 /nfs/dbraw/zinc/93/56/75/562935675.db2.gz YPBQRASPMOWGJH-UHFFFAOYSA-N 0 0 447.545 4.680 50 30 aggregator IJEARN CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)cc1 ZINC000008593238 562952634 /nfs/dbraw/zinc/95/26/34/562952634.db2.gz RBRCSRMDSBADJI-UHFFFAOYSA-N 0 0 441.556 4.575 50 30 IJEARN COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000008801778 562964291 /nfs/dbraw/zinc/96/42/91/562964291.db2.gz JKCXONUCRFROOH-BEQMOXJMSA-N 0 0 440.492 4.568 50 30 biogenic IJEARN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008997 562966569 /nfs/dbraw/zinc/96/65/69/562966569.db2.gz HYPOQTDCIIPKLP-NRFANRHFSA-N 0 0 434.517 4.710 50 30 IJEARN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)c(C#N)c1C ZINC000000959396 568645126 /nfs/dbraw/zinc/64/51/26/568645126.db2.gz QZARHTJFLIUTHN-CSKARUKUSA-N 0 0 428.510 4.553 50 30 IJEARN C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2scc(-c3ccco3)c2c1=O ZINC000003370793 568748122 /nfs/dbraw/zinc/74/81/22/568748122.db2.gz UAKFDURSLUNTGX-UHFFFAOYSA-N 0 0 431.583 4.642 50 30 IJEARN COc1cc(C#N)ccc1OC(=O)c1ccc(Oc2cccc(Br)c2)nc1 ZINC000058911424 568752789 /nfs/dbraw/zinc/75/27/89/568752789.db2.gz ZIKYQUYXBJJYJM-UHFFFAOYSA-N 0 0 425.238 4.736 50 30 IJEARN CC/N=C1\S/C(=C\c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)N1CC ZINC000003672819 568754251 /nfs/dbraw/zinc/75/42/51/568754251.db2.gz VVMQZPKUIXJZLP-WBYAUDGUSA-N 0 0 446.576 4.901 50 30 IJEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)CCCC3 ZINC000001299102 568778595 /nfs/dbraw/zinc/77/85/95/568778595.db2.gz MLTIIJDDGPNPLU-UHFFFAOYSA-N 0 0 436.606 4.895 50 30 IJEARN N#Cc1c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 ZINC000084387787 568797810 /nfs/dbraw/zinc/79/78/10/568797810.db2.gz UIWIRVKKFGDDJY-OAHLLOKOSA-N 0 0 427.957 4.643 50 30 IJEARN COc1ccc(-c2csc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)n2)cc1 ZINC000015670055 568802160 /nfs/dbraw/zinc/80/21/60/568802160.db2.gz ZYYLAFSKTORAPJ-UHFFFAOYSA-N 0 0 436.562 4.695 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccccc1C ZINC000100951280 568803738 /nfs/dbraw/zinc/80/37/38/568803738.db2.gz IGAKEDFZLPSFBI-SFHVURJKSA-N 0 0 425.554 4.531 50 30 IJEARN CCOc1ccc(C(=O)N/C(=N/c2cccc(C)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015729121 568813329 /nfs/dbraw/zinc/81/33/29/568813329.db2.gz XVZTYYPKRUNZJT-UHFFFAOYSA-N 0 0 442.563 4.633 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000001451371 568818614 /nfs/dbraw/zinc/81/86/14/568818614.db2.gz QCZLQSWNFYFLJJ-QFIPXVFZSA-N 0 0 448.906 4.831 50 30 IJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccccc1C ZINC000009427256 568818873 /nfs/dbraw/zinc/81/88/73/568818873.db2.gz SCBKXLKMKSRLCW-NRFANRHFSA-N 0 0 432.549 4.897 50 30 IJEARN C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009582811 568819245 /nfs/dbraw/zinc/81/92/45/568819245.db2.gz ICZRNUAMMKZSKW-UHFFFAOYSA-N 0 0 435.505 4.870 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nc2scc(C3CC3)c2c1=O ZINC000014236093 568825562 /nfs/dbraw/zinc/82/55/62/568825562.db2.gz UDEQXYONPREDSV-HNNXBMFYSA-N 0 0 439.606 4.533 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1c(F)cccc1F)sc1c2CCCC1 ZINC000000952423 568832540 /nfs/dbraw/zinc/83/25/40/568832540.db2.gz NATRBAAWMWVLGM-UHFFFAOYSA-N 0 0 447.532 4.532 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCCC3 ZINC000000909643 568832635 /nfs/dbraw/zinc/83/26/35/568832635.db2.gz XLRGSZKRLZJYAR-UHFFFAOYSA-N 0 0 443.569 4.783 50 30 IJEARN C=CCn1c(SCCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000001131851 568832902 /nfs/dbraw/zinc/83/29/02/568832902.db2.gz CCIBMDSZIHHJRZ-UHFFFAOYSA-N 0 0 439.606 4.952 50 30 IJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 ZINC000001154256 568833458 /nfs/dbraw/zinc/83/34/58/568833458.db2.gz XDZMDLSNXVFJNS-UHFFFAOYSA-N 0 0 432.534 4.506 50 30 IJEARN C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 ZINC000002315150 568835171 /nfs/dbraw/zinc/83/51/71/568835171.db2.gz BCALERRPQOEXOG-RCCKNPSSSA-N 0 0 439.968 4.697 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002447563 568835920 /nfs/dbraw/zinc/83/59/20/568835920.db2.gz BKCHJYOPMRBEDR-UHFFFAOYSA-N 0 0 448.470 4.793 50 30 IJEARN C=C1[C@@H](OCc2ccc(OC)cc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1SCC ZINC000043763367 568843102 /nfs/dbraw/zinc/84/31/02/568843102.db2.gz VXYBWWCDVXOBIM-RMRNXIRCSA-N 0 0 428.550 4.729 50 30 IJEARN C=CCNc1nnc(SC[C@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)s1 ZINC000024098029 568860653 /nfs/dbraw/zinc/86/06/53/568860653.db2.gz VIPMOICCOWCKOR-QUCCMNQESA-N 0 0 427.595 4.704 50 30 IJEARN Cc1cc(C)cc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4F)CC3)C2=O)c1 ZINC000016268950 568875304 /nfs/dbraw/zinc/87/53/04/568875304.db2.gz WTQFWBTUUIUMTB-PBBVDAKRSA-N 0 0 442.538 4.690 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 ZINC000064473944 568930048 /nfs/dbraw/zinc/93/00/48/568930048.db2.gz XLEDSLCDJWDXSK-UHFFFAOYSA-N 0 0 448.954 4.691 50 30 IJEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169681496 568992195 /nfs/dbraw/zinc/99/21/95/568992195.db2.gz HKIZPQHMPAPCJL-CTNGQTDRSA-N 0 0 449.904 4.529 50 30 IJEARN Cc1c(=O)c2cccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)c2oc1-c1ccccc1 ZINC000036360458 569086432 /nfs/dbraw/zinc/08/64/32/569086432.db2.gz VDKIIIPVRMKTCC-QGZVFWFLSA-N 0 0 427.460 4.886 50 30 IJEARN COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C#N)c3c(C)nn(C)c3n2)c1 ZINC000036615940 569122672 /nfs/dbraw/zinc/12/26/72/569122672.db2.gz HXDCYAJGLJUQAP-UHFFFAOYSA-N 0 0 431.883 4.730 50 30 IJEARN C[C@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000010217183 569153277 /nfs/dbraw/zinc/15/32/77/569153277.db2.gz BZECWFGIXZXCNK-NSHDSACASA-N 0 0 429.596 4.855 50 30 IJEARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000016731904 569160493 /nfs/dbraw/zinc/16/04/93/569160493.db2.gz NUWSWVZKLNZAAN-LLVKDONJSA-N 0 0 432.336 4.780 50 30 IJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C(N)=O)c2ccc(Br)cc2F)n1 ZINC000170638469 569178579 /nfs/dbraw/zinc/17/85/79/569178579.db2.gz ATYMIUDWDHDURK-ZDUSSCGKSA-N 0 0 448.239 4.501 50 30 IJEARN C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002544631 569185841 /nfs/dbraw/zinc/18/58/41/569185841.db2.gz OPAQEEAUCDROAB-UHFFFAOYSA-N 0 0 427.961 4.769 50 30 IJEARN O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)(F)[C@H](F)C(F)(F)F ZINC000002191525 569190523 /nfs/dbraw/zinc/19/05/23/569190523.db2.gz SPWMJVWQLQIDSW-CQSZACIVSA-N 0 0 442.262 4.799 50 30 IJEARN COCCCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1ccccc1 ZINC000252621810 569201775 /nfs/dbraw/zinc/20/17/75/569201775.db2.gz NHEHBAVKQFQKJV-IBGZPJMESA-N 0 0 445.972 4.645 50 30 IJEARN Clc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Cl ZINC000252624624 569202811 /nfs/dbraw/zinc/20/28/11/569202811.db2.gz PRXIHXXVABLXJW-UHFFFAOYSA-N 0 0 434.375 4.605 50 30 IJEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl ZINC000252639687 569208546 /nfs/dbraw/zinc/20/85/46/569208546.db2.gz YMONWIKZZZCLON-UHFFFAOYSA-N 0 0 444.940 4.630 50 30 IJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002265293 569216203 /nfs/dbraw/zinc/21/62/03/569216203.db2.gz OAXUERSBDOPGJH-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN COc1ccc(-c2c3c(nc(SCC(=O)Nc4ccc(F)cc4)c2C#N)CCC3)cc1 ZINC000000663215 569284939 /nfs/dbraw/zinc/28/49/39/569284939.db2.gz GQHKHPZWBGIOJZ-UHFFFAOYSA-N 0 0 433.508 4.987 50 30 IJEARN COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857128 569291432 /nfs/dbraw/zinc/29/14/32/569291432.db2.gz JZUFUKPTMPEVPI-MHJWJMQMSA-N 0 0 445.471 4.797 50 30 IJEARN COc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000009235280 569294694 /nfs/dbraw/zinc/29/46/94/569294694.db2.gz GFAZZADYPNLOGF-HNNXBMFYSA-N 0 0 426.538 4.609 50 30 IJEARN N#Cc1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(c1C(F)(F)F)CCC2 ZINC000012956476 569305300 /nfs/dbraw/zinc/30/53/00/569305300.db2.gz PCBUXZZUKDSGCQ-UHFFFAOYSA-N 0 0 429.826 4.984 50 30 IJEARN O=C(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O)c1ccc(C2CCCCC2)cc1 ZINC000020156414 569353670 /nfs/dbraw/zinc/35/36/70/569353670.db2.gz WMXSCGMKWKVBCV-PDGQHHTCSA-N 0 0 436.424 4.682 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1C(=O)CCCC1=N2 ZINC000020327891 569360578 /nfs/dbraw/zinc/36/05/78/569360578.db2.gz ZWMVTWCVWLTNMI-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN CCOc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1O ZINC000096401365 569400457 /nfs/dbraw/zinc/40/04/57/569400457.db2.gz BALNMBIKTWLAKD-HJWRWDBZSA-N 0 0 430.298 4.576 50 30 IJEARN COc1ccc2cc(COC(=O)/C=C\c3ccc(OCC#N)c(OC)c3)c(Cl)nc2c1 ZINC000096402942 569400470 /nfs/dbraw/zinc/40/04/70/569400470.db2.gz HWROWWAECUBFJD-YWEYNIOJSA-N 0 0 438.867 4.564 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccnc1)c1ccc(Br)cc1 ZINC000096592242 569401932 /nfs/dbraw/zinc/40/19/32/569401932.db2.gz MINKNWHRGQMSJL-IBGZPJMESA-N 0 0 435.277 4.627 50 30 IJEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000002486112 569405097 /nfs/dbraw/zinc/40/50/97/569405097.db2.gz XTRPRVOUYDXUOO-JOCHJYFZSA-N 0 0 434.517 4.858 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052616 569406841 /nfs/dbraw/zinc/40/68/41/569406841.db2.gz ZYMOLLKMKRGOHF-OSPHWJPCSA-N 0 0 446.503 4.967 50 30 IJEARN FC(F)([C@]1(F)OC1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000670418713 569410829 /nfs/dbraw/zinc/41/08/29/569410829.db2.gz ZCRIRGLCDUYACV-QMMMGPOBSA-N 0 0 428.066 4.809 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(F)cc1 ZINC000002627631 569411886 /nfs/dbraw/zinc/41/18/86/569411886.db2.gz MAMXCIQRAIFNJR-UHFFFAOYSA-N 0 0 447.495 4.705 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NC1CCCCCC1 ZINC000002628872 569411942 /nfs/dbraw/zinc/41/19/42/569411942.db2.gz STKIRNIXNXNEGE-UHFFFAOYSA-N 0 0 443.594 4.835 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21 ZINC000002633406 569412689 /nfs/dbraw/zinc/41/26/89/569412689.db2.gz GKCCNBMQZNQQHK-UHFFFAOYSA-N 0 0 428.513 4.846 50 30 IJEARN CCOc1cc(NC(=O)c2cccc(C#N)c2)c(OCC)cc1NC(=O)c1ccccc1 ZINC000002640668 569413680 /nfs/dbraw/zinc/41/36/80/569413680.db2.gz MZPWKPPAGFBFRK-UHFFFAOYSA-N 0 0 429.476 4.860 50 30 IJEARN CCc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)cc1 ZINC000003041530 569438473 /nfs/dbraw/zinc/43/84/73/569438473.db2.gz FYVCDKKJEHYJOQ-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1C ZINC000003248528 569442791 /nfs/dbraw/zinc/44/27/91/569442791.db2.gz MUOWPMVGDPUEET-UHFFFAOYSA-N 0 0 440.528 4.605 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000003259490 569443205 /nfs/dbraw/zinc/44/32/05/569443205.db2.gz MXCIVRYZTINAFX-UHFFFAOYSA-N 0 0 446.890 4.675 50 30 IJEARN N#CCSc1ccccc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc21 ZINC000003458985 569451851 /nfs/dbraw/zinc/45/18/51/569451851.db2.gz NJKZPYHTLUUEAM-UHFFFAOYSA-N 0 0 432.530 4.991 50 30 IJEARN C=CCn1c2ccccc2c2nnc(SCC(=O)c3ccc(Br)cc3)nc21 ZINC000003663646 569455965 /nfs/dbraw/zinc/45/59/65/569455965.db2.gz LUYLUMCYPHJHCC-UHFFFAOYSA-N 0 0 439.338 4.903 50 30 IJEARN CCc1c(C#N)c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c1C(=O)CC(C)(C)C2 ZINC000004167928 569460542 /nfs/dbraw/zinc/46/05/42/569460542.db2.gz YNJGBRJBDNPJDJ-UHFFFAOYSA-N 0 0 435.549 4.604 50 30 IJEARN N#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2Cl)NC1=O ZINC000008399745 569463346 /nfs/dbraw/zinc/46/33/46/569463346.db2.gz XHRXFYNXLQEAGP-MHWRWJLKSA-N 0 0 448.729 4.896 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000008415430 569464052 /nfs/dbraw/zinc/46/40/52/569464052.db2.gz WKYFVQQAHOZNGE-HXUWFJFHSA-N 0 0 427.426 4.707 50 30 IJEARN COc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c(OC)c1 ZINC000067258901 569466224 /nfs/dbraw/zinc/46/62/24/569466224.db2.gz WKLWAJXHMCIXDX-UHFFFAOYSA-N 0 0 429.501 4.567 50 30 IJEARN Cc1ccccc1NC(=O)c1ccc(N=NC(C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000008721891 569471732 /nfs/dbraw/zinc/47/17/32/569471732.db2.gz ISTDMIPVVQRNCU-BUVRLJJBSA-N 0 0 433.424 4.900 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000008837018 569478153 /nfs/dbraw/zinc/47/81/53/569478153.db2.gz VJHZQXSHMBOOTF-QFIPXVFZSA-N 0 0 433.435 4.626 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008837439 569478254 /nfs/dbraw/zinc/47/82/54/569478254.db2.gz PKYKUYUPCSPPHN-LJQANCHMSA-N 0 0 438.480 4.691 50 30 IJEARN C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1C1CCCCC1 ZINC000008855640 569479647 /nfs/dbraw/zinc/47/96/47/569479647.db2.gz DUVPDZOMZAJKRE-UHFFFAOYSA-N 0 0 441.557 4.871 50 30 IJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1 ZINC000008917721 569486074 /nfs/dbraw/zinc/48/60/74/569486074.db2.gz CQQPLBLAOYEUCQ-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(=O)OC(C)(C)C)ccc3C1=O)cn2C ZINC000008993623 569495499 /nfs/dbraw/zinc/49/54/99/569495499.db2.gz QZOLADXWXZWHPX-LSHDLFTRSA-N 0 0 435.476 4.524 50 30 IJEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171361 569509373 /nfs/dbraw/zinc/50/93/73/569509373.db2.gz TVHDNBONVPQXSE-UHFFFAOYSA-N 0 0 428.554 4.548 50 30 IJEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000009193977 569510858 /nfs/dbraw/zinc/51/08/58/569510858.db2.gz XFXZQUGCMYJMQT-UHFFFAOYSA-N 0 0 447.512 4.509 50 30 IJEARN CCOc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)ccc1OC(C)C ZINC000009272117 569517881 /nfs/dbraw/zinc/51/78/81/569517881.db2.gz WRTXAVTVAMEFBR-TWJOJJKGSA-N 0 0 441.531 4.863 50 30 IJEARN Cc1c(C)n(-c2cccc(C)n2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009304902 569521244 /nfs/dbraw/zinc/52/12/44/569521244.db2.gz OEWJLLFPICKEQO-KBKYJPHKSA-N 0 0 445.914 4.593 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009320283 569522549 /nfs/dbraw/zinc/52/25/49/569522549.db2.gz JAFGIOLRCVIFAP-QKKBWIMNSA-N 0 0 446.528 4.812 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380483 569527857 /nfs/dbraw/zinc/52/78/57/569527857.db2.gz QRXLZOSLWHJUEV-NRFANRHFSA-N 0 0 432.407 4.825 50 30 IJEARN Cn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 ZINC000009423278 569532939 /nfs/dbraw/zinc/53/29/39/569532939.db2.gz NKHDKWNKXMSYJM-DHRITJCHSA-N 0 0 439.467 4.917 50 30 IJEARN C=CCN(Cc1ccc(Br)s1)C(=O)c1ccc(CSc2nc[nH]n2)cc1 ZINC000009463350 569537435 /nfs/dbraw/zinc/53/74/35/569537435.db2.gz GFBNCGFLQWCDQB-UHFFFAOYSA-N 0 0 449.399 4.749 50 30 IJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000009463600 569537513 /nfs/dbraw/zinc/53/75/13/569537513.db2.gz SVEURTJVVKHJOC-JOCHJYFZSA-N 0 0 442.427 4.580 50 30 IJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009464755 569537762 /nfs/dbraw/zinc/53/77/62/569537762.db2.gz SVEURTJVVKHJOC-QFIPXVFZSA-N 0 0 442.427 4.580 50 30 IJEARN COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 ZINC000009507888 569542185 /nfs/dbraw/zinc/54/21/85/569542185.db2.gz RAUWWKAKKCEYAI-UHFFFAOYSA-N 0 0 441.516 4.545 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000009517173 569543558 /nfs/dbraw/zinc/54/35/58/569543558.db2.gz URQYDJBJESXYHJ-NYHFZMIOSA-N 0 0 432.875 4.816 50 30 IJEARN Cc1ccc(Cl)cc1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O ZINC000009664403 569557403 /nfs/dbraw/zinc/55/74/03/569557403.db2.gz NCPQETYYIZVIMQ-UHFFFAOYSA-N 0 0 437.908 4.856 50 30 IJEARN C=CCN(C(=O)CCCc1cccs1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009766605 569566892 /nfs/dbraw/zinc/56/68/92/569566892.db2.gz KSQMNLVWJMYCJR-UHFFFAOYSA-N 0 0 446.619 4.817 50 30 IJEARN C[C@@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788868 569568010 /nfs/dbraw/zinc/56/80/10/569568010.db2.gz WMGQDPMIACCHQN-GFCCVEGCSA-N 0 0 441.557 4.932 50 30 IJEARN C=CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1cccnc1 ZINC000009871883 569572441 /nfs/dbraw/zinc/57/24/41/569572441.db2.gz KFWMCKZLTOXMGE-MRXNPFEDSA-N 0 0 437.594 4.536 50 30 IJEARN N#CCCN(Cc1ccco1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc21 ZINC000009950129 569574309 /nfs/dbraw/zinc/57/43/09/569574309.db2.gz RROXWQGJCZJQIW-UHFFFAOYSA-N 0 0 434.546 4.986 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000010233021 569579457 /nfs/dbraw/zinc/57/94/57/569579457.db2.gz QEDOWNULHQUBTI-QFIPXVFZSA-N 0 0 428.444 4.712 50 30 IJEARN COc1ccc(-c2noc(CSc3nc(C)cc(C(F)(F)F)c3C#N)n2)cc1OC ZINC000010399224 569581862 /nfs/dbraw/zinc/58/18/62/569581862.db2.gz LSRQIVBLZSKIDT-UHFFFAOYSA-N 0 0 436.415 4.640 50 30 IJEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)c(C)c(C)c1C#N)CCCC2 ZINC000000663279 193877137 /nfs/dbraw/zinc/87/71/37/193877137.db2.gz QANCCVVVNHNUGM-UHFFFAOYSA-N 0 0 443.594 4.726 50 30 IJEARN Cc1ccc(Cl)cc1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O ZINC000008608511 132287587 /nfs/dbraw/zinc/28/75/87/132287587.db2.gz DEVZDSGQMGKYTG-UHFFFAOYSA-N 0 0 437.908 4.856 50 30 IJEARN C#CCN(C(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)C1CCCCC1 ZINC000011968467 518253450 /nfs/dbraw/zinc/25/34/50/518253450.db2.gz DMLVCMZIXOMZPV-NDEPHWFRSA-N 0 0 446.591 4.614 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(Cl)cc3)c(=O)oc2c1 ZINC000013625572 518614964 /nfs/dbraw/zinc/61/49/64/518614964.db2.gz MJYVTLQNDMVCPH-UHFFFAOYSA-N 0 0 425.912 4.611 50 30 IJEARN C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000012243657 518650903 /nfs/dbraw/zinc/65/09/03/518650903.db2.gz SKRQGEHFAKGICM-UHFFFAOYSA-N 0 0 436.895 4.784 50 30 IJEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036005015 518738849 /nfs/dbraw/zinc/73/88/49/518738849.db2.gz CRGBJKQLYVBPEY-KRWDZBQOSA-N 0 0 444.959 4.855 50 30 IJEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(OC)cc1 ZINC000101226263 518830892 /nfs/dbraw/zinc/83/08/92/518830892.db2.gz RYIGDDRCSOTAKF-ZCGWOIPMSA-N 0 0 439.562 4.864 50 30 IJEARN C=CCN1c2cc(C(=O)NCc3ccc(OC)cc3)ccc2Sc2ccccc2C1=O ZINC000003040740 518874625 /nfs/dbraw/zinc/87/46/25/518874625.db2.gz ATVWTKGPFKKIPX-UHFFFAOYSA-N 0 0 430.529 4.923 50 30 IJEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCc2ccccc2)cc1 ZINC000037558747 518902815 /nfs/dbraw/zinc/90/28/15/518902815.db2.gz DWLYVGLRYGCEIK-UHFFFAOYSA-N 0 0 427.548 4.756 50 30 IJEARN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br ZINC000012293736 518938873 /nfs/dbraw/zinc/93/88/73/518938873.db2.gz YKPJJGATLMVJCU-UHFFFAOYSA-N 0 0 439.309 4.536 50 30 IJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345895 518986127 /nfs/dbraw/zinc/98/61/27/518986127.db2.gz CIFUIMNLGPTZSC-DEOSSOPVSA-N 0 0 447.579 4.809 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C\c2ccccc2F)cc1OC ZINC000096568752 519034339 /nfs/dbraw/zinc/03/43/39/519034339.db2.gz AQQGHDGLVBDLJR-BUVUWQSRSA-N 0 0 425.500 4.620 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1 ZINC000064656741 519044070 /nfs/dbraw/zinc/04/40/70/519044070.db2.gz QJIXBPZKALDSNO-IBGZPJMESA-N 0 0 439.558 4.928 50 30 IJEARN C=CCOc1cccc2c1cc(C(=O)N1C[C@@H](C)O[C@@H](C)C1)n2Cc1c(F)cccc1F ZINC000035927865 519064142 /nfs/dbraw/zinc/06/41/42/519064142.db2.gz KHHWUNSJAQBHPC-CALCHBBNSA-N 0 0 440.490 4.782 50 30 IJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)csc21 ZINC000064656714 519074767 /nfs/dbraw/zinc/07/47/67/519074767.db2.gz HNUPJQCIZMCBKL-GOSISDBHSA-N 0 0 439.558 4.928 50 30 IJEARN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)OC(C)C)c(=O)c1ccccc14 ZINC000008792567 519122300 /nfs/dbraw/zinc/12/23/00/519122300.db2.gz IBVNHQBPSYWFRO-UHFFFAOYSA-N 0 0 426.472 4.651 50 30 biogenic IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(OC)cc1 ZINC000013686210 519167222 /nfs/dbraw/zinc/16/72/22/519167222.db2.gz PIUGXBIPVYQDHO-UHFFFAOYSA-N 0 0 438.549 4.693 50 30 IJEARN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000001074731 519175552 /nfs/dbraw/zinc/17/55/52/519175552.db2.gz OTRSSEZLODLCHA-UHFFFAOYSA-N 0 0 440.544 4.518 50 30 IJEARN C=CCn1c(CN(C)Cc2nc3ccccc3nc2C)nnc1SCc1cccc(F)c1 ZINC000055328025 519179284 /nfs/dbraw/zinc/17/92/84/519179284.db2.gz KJZSAFDITOXOSC-UHFFFAOYSA-N 0 0 448.571 4.779 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(C(=O)OC)c(C)o1 ZINC000002648792 519185438 /nfs/dbraw/zinc/18/54/38/519185438.db2.gz ARZKUNSWARHEFQ-UHFFFAOYSA-N 0 0 427.526 4.586 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1nc(-c2cccs2)no1 ZINC000009465426 519190204 /nfs/dbraw/zinc/19/02/04/519190204.db2.gz OYSWFOULATVKEH-UHFFFAOYSA-N 0 0 429.502 4.586 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000012776082 519190273 /nfs/dbraw/zinc/19/02/73/519190273.db2.gz GIRNGTTWZVHOBY-CQSZACIVSA-N 0 0 446.935 4.955 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000002210787 519194068 /nfs/dbraw/zinc/19/40/68/519194068.db2.gz IUGLFANWFNGLER-UHFFFAOYSA-N 0 0 434.974 4.509 50 30 IJEARN C=CCn1c(SCC(=O)NC[C@@H](CC)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000023011900 519208214 /nfs/dbraw/zinc/20/82/14/519208214.db2.gz NXSMUTUMBVJEDK-MRXNPFEDSA-N 0 0 441.984 4.638 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccc(OC)cc1 ZINC000012817792 519250627 /nfs/dbraw/zinc/25/06/27/519250627.db2.gz OVRXVXPWFRAUEI-SJORKVTESA-N 0 0 434.565 4.598 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1OC ZINC000009549236 519255026 /nfs/dbraw/zinc/25/50/26/519255026.db2.gz IXWYVSBJZNPYGT-DLBZAZTESA-N 0 0 434.565 4.598 50 30 IJEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 ZINC000013513864 519834307 /nfs/dbraw/zinc/83/43/07/519834307.db2.gz RUNBEFIYJSMQDA-RWPZCVJISA-N 0 0 440.551 4.845 50 30 IJEARN CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000059528015 520020149 /nfs/dbraw/zinc/02/01/49/520020149.db2.gz HQXZWPZVTYPETF-UHFFFAOYSA-N 0 0 427.566 4.881 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002395603 520053391 /nfs/dbraw/zinc/05/33/91/520053391.db2.gz FXPLWZDJLGNCNF-UHFFFAOYSA-N 0 0 445.567 4.924 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000009597323 520110176 /nfs/dbraw/zinc/11/01/76/520110176.db2.gz FPVNKKNMUQXYSN-OAQYLSRUSA-N 0 0 442.585 4.990 50 30 IJEARN CCOCc1c2ccccc2oc1C(=O)[C@H](C#N)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000040150566 520183539 /nfs/dbraw/zinc/18/35/39/520183539.db2.gz AQALRFNAFMVSFU-HNNXBMFYSA-N 0 0 447.516 4.636 50 30 IJEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002246706 520219533 /nfs/dbraw/zinc/21/95/33/520219533.db2.gz GCOVQLDRZBAYPV-MZJWZYIUSA-N 0 0 434.931 4.622 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@H]2c1ccco1 ZINC000021355906 520262872 /nfs/dbraw/zinc/26/28/72/520262872.db2.gz ZTZGKADJJBQRFH-MWTRTKDXSA-N 0 0 435.524 4.785 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccncc2)cc1 ZINC000016275680 520331026 /nfs/dbraw/zinc/33/10/26/520331026.db2.gz XVMSIYGPWYGWMQ-DEOSSOPVSA-N 0 0 442.515 4.691 50 30 IJEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000018030781 520397659 /nfs/dbraw/zinc/39/76/59/520397659.db2.gz UAARFLVRIFKWRS-KHUIZHDGSA-N 0 0 425.554 4.682 50 30 IJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000013655964 520417129 /nfs/dbraw/zinc/41/71/29/520417129.db2.gz DYJHEECXHLSXDY-JMIUGGIZSA-N 0 0 429.900 4.760 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000013517479 520534024 /nfs/dbraw/zinc/53/40/24/520534024.db2.gz LOJAFCQVGPDLRP-YVLHZVERSA-N 0 0 429.881 4.612 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258307 520538373 /nfs/dbraw/zinc/53/83/73/520538373.db2.gz UGYJFYADCJDHDS-WOJGMQOQSA-N 0 0 445.924 4.901 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000013140799 520617446 /nfs/dbraw/zinc/61/74/46/520617446.db2.gz KCOFLIIZYXLSPL-DHZHZOJOSA-N 0 0 446.341 4.519 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1O ZINC000058411332 520620481 /nfs/dbraw/zinc/62/04/81/520620481.db2.gz BALNMBIKTWLAKD-CMDGGOBGSA-N 0 0 430.298 4.576 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC ZINC000013140775 520620568 /nfs/dbraw/zinc/62/05/68/520620568.db2.gz DWIFXRHBONMVFX-FNORWQNLSA-N 0 0 433.298 4.914 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648436 520813542 /nfs/dbraw/zinc/81/35/42/520813542.db2.gz PASKXSQBCUNCIT-OSPHWJPCSA-N 0 0 443.478 4.814 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020562203 520817142 /nfs/dbraw/zinc/81/71/42/520817142.db2.gz IGTNRHRFMKVKST-BVZFJXPGSA-N 0 0 434.536 4.659 50 30 IJEARN CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OCC ZINC000002109596 520855723 /nfs/dbraw/zinc/85/57/23/520855723.db2.gz ATUFXAKMQCSLES-JJIBRWJFSA-N 0 0 426.538 4.730 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984455 520883290 /nfs/dbraw/zinc/88/32/90/520883290.db2.gz ZMUANVQANQSPJG-UHFFFAOYSA-N 0 0 448.475 4.746 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000036612980 520922201 /nfs/dbraw/zinc/92/22/01/520922201.db2.gz USBMZCSDSBSSTB-ISKFKSNPSA-N 0 0 448.563 4.599 50 30 IJEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722945 521711910 /nfs/dbraw/zinc/71/19/10/521711910.db2.gz NANCFHJSPAVOAJ-JOCHJYFZSA-N 0 0 425.554 4.865 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000035376173 521990058 /nfs/dbraw/zinc/99/00/58/521990058.db2.gz ILAPVBQIJTXOPZ-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(OC)c2)c1O ZINC000001435122 522021432 /nfs/dbraw/zinc/02/14/32/522021432.db2.gz MTTAVSGHGGIFQX-UFWORHAWSA-N 0 0 445.107 4.694 50 30 IJEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008990474 522175571 /nfs/dbraw/zinc/17/55/71/522175571.db2.gz JGMPWZVKYWJRFY-MBSDFSHPSA-N 0 0 444.487 4.736 50 30 IJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000008462555 522250593 /nfs/dbraw/zinc/25/05/93/522250593.db2.gz BLLNIVYFJCCSLL-NRFANRHFSA-N 0 0 436.895 4.778 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 ZINC000001066062 522881132 /nfs/dbraw/zinc/88/11/32/522881132.db2.gz FRFPCUNGVLQVDD-CYFREDJKSA-N 0 0 430.548 4.914 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N ZINC000013571742 522917675 /nfs/dbraw/zinc/91/76/75/522917675.db2.gz JTNAFXIQJPGICF-AUEPDCJTSA-N 0 0 425.832 4.676 50 30 IJEARN COc1cc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000013208571 522921575 /nfs/dbraw/zinc/92/15/75/522921575.db2.gz UOUZZCVSUJVODG-GOSISDBHSA-N 0 0 446.341 4.500 50 30 IJEARN CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccccc1C#N ZINC000012887984 523192701 /nfs/dbraw/zinc/19/27/01/523192701.db2.gz JIWXHWWDKZDXRS-UHFFFAOYSA-N 0 0 425.282 4.618 50 30 IJEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccccc1C ZINC000013564377 523493017 /nfs/dbraw/zinc/49/30/17/523493017.db2.gz IBLXEBSDQBINCG-CAKYJCCBSA-N 0 0 446.370 4.620 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 ZINC000012385056 523669056 /nfs/dbraw/zinc/66/90/56/523669056.db2.gz KFPOOBLYEBYBKQ-OACQNMCBSA-N 0 0 441.325 4.680 50 30 IJEARN COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857127 523767572 /nfs/dbraw/zinc/76/75/72/523767572.db2.gz JZUFUKPTMPEVPI-OTDVWRSXSA-N 0 0 445.471 4.797 50 30 IJEARN COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1OC ZINC000002544103 523773684 /nfs/dbraw/zinc/77/36/84/523773684.db2.gz IQVXBDYCWOSOER-MFKUBSTISA-N 0 0 449.532 4.552 50 30 IJEARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccccc1 ZINC000008400500 523785987 /nfs/dbraw/zinc/78/59/87/523785987.db2.gz UCQDLXHUUUKMCC-GTTZXGSRSA-N 0 0 432.929 4.608 50 30 IJEARN COCCOC(=O)[C@](C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1 ZINC000043065453 523971869 /nfs/dbraw/zinc/97/18/69/523971869.db2.gz AWSZRJQNBMEZOI-QHCPKHFHSA-N 0 0 447.453 4.837 50 30 in-vitro IJEARN COc1cccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000013319778 524109428 /nfs/dbraw/zinc/10/94/28/524109428.db2.gz WHTGMCUSFQBFFU-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 ZINC000012877935 524432119 /nfs/dbraw/zinc/43/21/19/524432119.db2.gz NDRIQYLWXNZZNH-DEOSSOPVSA-N 0 0 441.487 4.692 50 30 IJEARN COc1ccc(NC(=O)COc2ccc(/C=C3\Cc4ccccc4C3=O)cc2OC)cc1 ZINC000012539925 524501635 /nfs/dbraw/zinc/50/16/35/524501635.db2.gz DRLZJCXIMDUCCG-CPNJWEJPSA-N 0 0 429.472 4.544 50 30 IJEARN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000102789355 524519608 /nfs/dbraw/zinc/51/96/08/524519608.db2.gz VARMMZSQFVVUGX-LRJXLTTPSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1C ZINC000020575872 524528797 /nfs/dbraw/zinc/52/87/97/524528797.db2.gz OBCCMZALTYMSPG-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN COc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC(F)F ZINC000022766207 524700491 /nfs/dbraw/zinc/70/04/91/524700491.db2.gz FADFRJSBHQMHMD-LBPRGKRZSA-N 0 0 435.496 4.938 50 30 IJEARN COc1ccc(O)c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000008873012 524725606 /nfs/dbraw/zinc/72/56/06/524725606.db2.gz PSWXKDSWSQLGGJ-BUVRLJJBSA-N 0 0 427.468 4.519 50 30 IJEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c1 ZINC000020647449 524799748 /nfs/dbraw/zinc/79/97/48/524799748.db2.gz XJGVJUPZYGTCIR-OYKKKHCWSA-N 0 0 431.488 4.658 50 30 IJEARN C[C@](C#N)(CCCSc1nc2ccccc2o1)NC(=O)Cc1ccc(OC(F)F)cc1 ZINC000095394621 525135998 /nfs/dbraw/zinc/13/59/98/525135998.db2.gz JJPPKDICSDRSIW-JOCHJYFZSA-N 0 0 445.491 4.943 50 30 IJEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC ZINC000100005183 525170934 /nfs/dbraw/zinc/17/09/34/525170934.db2.gz LSKIWUDUESUEPQ-OAQYLSRUSA-N 0 0 428.525 4.563 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000013519232 525396205 /nfs/dbraw/zinc/39/62/05/525396205.db2.gz GPGZNQWPYKTSPK-GDBMZVCRSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2OC)cc1OC ZINC000028052637 525400782 /nfs/dbraw/zinc/40/07/82/525400782.db2.gz ZUMQRARXBVIOAJ-VOIUYBSRSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000021356320 525561469 /nfs/dbraw/zinc/56/14/69/525561469.db2.gz VARLLHRRKSTZBN-DEOSSOPVSA-N 0 0 434.517 4.957 50 30 IJEARN Cc1cc2c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nc3[nH]c2c(C)c1 ZINC000012485054 525630860 /nfs/dbraw/zinc/63/08/60/525630860.db2.gz GCZXCJUTXIXEBU-UHFFFAOYSA-N 0 0 448.577 4.666 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424053 525984090 /nfs/dbraw/zinc/98/40/90/525984090.db2.gz FGYUMFJDYQIKPC-DEOSSOPVSA-N 0 0 441.483 4.545 50 30 IJEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1 ZINC000012418497 526117326 /nfs/dbraw/zinc/11/73/26/526117326.db2.gz FFOGYCNQUNWFIL-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009983499 526234284 /nfs/dbraw/zinc/23/42/84/526234284.db2.gz CTTOXBWNMIYTSY-IBGZPJMESA-N 0 0 425.579 4.780 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000012756495 526276878 /nfs/dbraw/zinc/27/68/78/526276878.db2.gz LSOLSIGSYKNSDC-UHFFFAOYSA-N 0 0 437.613 4.909 50 30 IJEARN N#C[C@@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000095456247 526493382 /nfs/dbraw/zinc/49/33/82/526493382.db2.gz FCGDGZZLVSLTNL-SFHVURJKSA-N 0 0 432.549 4.756 50 30 IJEARN N#C[C@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000095456246 526506767 /nfs/dbraw/zinc/50/67/67/526506767.db2.gz FCGDGZZLVSLTNL-GOSISDBHSA-N 0 0 432.549 4.756 50 30 IJEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCCN1CCOCC1 ZINC000020813851 526515915 /nfs/dbraw/zinc/51/59/15/526515915.db2.gz GSXKPRYZPDJFBV-UHFFFAOYSA-N 0 0 425.554 4.912 50 30 IJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)s1 ZINC000013691628 526690382 /nfs/dbraw/zinc/69/03/82/526690382.db2.gz KTSKHDOXTVGGHW-SFHVURJKSA-N 0 0 439.924 4.587 50 30 IJEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000012418335 526786310 /nfs/dbraw/zinc/78/63/10/526786310.db2.gz LKTWSQVGUAGESX-UHFFFAOYSA-N 0 0 445.281 4.622 50 30 IJEARN Cc1sc2nc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012785361 526896127 /nfs/dbraw/zinc/89/61/27/526896127.db2.gz UJDORIDKXXBTAD-OYHNWAKOSA-N 0 0 446.642 4.725 50 30 IJEARN Cc1sc2nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012785358 526896575 /nfs/dbraw/zinc/89/65/75/526896575.db2.gz UJDORIDKXXBTAD-NYHFZMIOSA-N 0 0 446.642 4.725 50 30 IJEARN O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1F ZINC000009645075 526944229 /nfs/dbraw/zinc/94/42/29/526944229.db2.gz WZNWWFUEFWZCEW-UHFFFAOYSA-N 0 0 426.244 4.789 50 30 IJEARN O=C1C[C@H](S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1 ZINC000012376282 527030086 /nfs/dbraw/zinc/03/00/86/527030086.db2.gz OKTJHGUPSBPKAP-QFIPXVFZSA-N 0 0 429.545 4.890 50 30 IJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)c1c(=O)nc(N3CCc4ccccc43)[nH]c1N2 ZINC000040382629 527132835 /nfs/dbraw/zinc/13/28/35/527132835.db2.gz VTUDKJDOFPUYKB-OAQYLSRUSA-N 0 0 444.494 4.629 50 30 IJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253409356 527144445 /nfs/dbraw/zinc/14/44/45/527144445.db2.gz LRUYTPRURBPTSD-BRTCBXNNSA-N 0 0 437.451 4.941 50 30 biogenic IJEARN O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Cl)cc1Cl ZINC000002279745 527454397 /nfs/dbraw/zinc/45/43/97/527454397.db2.gz OPQWTHNFYGARTA-QPJQQBGISA-N 0 0 436.096 4.829 50 30 IJEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C\C(=O)c1cccc(N2CCOC2=O)c1 ZINC000096133975 527528092 /nfs/dbraw/zinc/52/80/92/527528092.db2.gz FXUNABIAHLITNQ-KTKRTIGZSA-N 0 0 425.847 4.826 50 30 IJEARN O=C(C(=NNc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000002286148 527591240 /nfs/dbraw/zinc/59/12/40/527591240.db2.gz WNJAUYUMSOVXPH-QRVIBDJDSA-N 0 0 433.611 4.885 50 30 IJEARN FC(F)(F)C(F)(F)CO[C@](F)(Br)[C@](F)(Br)C(F)(F)F ZINC000095676731 527662775 /nfs/dbraw/zinc/66/27/75/527662775.db2.gz XLBTXLUOMWOOEO-DMTCNVIQSA-N 0 0 439.869 4.842 50 30 IJEARN Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)c12 ZINC000012528365 527682591 /nfs/dbraw/zinc/68/25/91/527682591.db2.gz VTYSKKLJIKMIGA-UHFFFAOYSA-N 0 0 443.510 4.991 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000000676372 555534620 /nfs/dbraw/zinc/53/46/20/555534620.db2.gz JCSJSUCOJUJHQG-DEOSSOPVSA-N 0 0 446.547 4.947 50 30 IJEARN N#C[C@@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 ZINC000000727257 555551604 /nfs/dbraw/zinc/55/16/04/555551604.db2.gz FLXVJMMEHYRKEO-CYBMUJFWSA-N 0 0 444.354 4.618 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000726526 555551725 /nfs/dbraw/zinc/55/17/25/555551725.db2.gz WOOFPECHSYABTM-XMMPIXPASA-N 0 0 439.552 4.938 50 30 IJEARN C=C(C)COc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000804405 555559629 /nfs/dbraw/zinc/55/96/29/555559629.db2.gz IEKZDSRRHKNUCX-QHCPKHFHSA-N 0 0 439.552 4.817 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000001130260 555644013 /nfs/dbraw/zinc/64/40/13/555644013.db2.gz ALDXIBUPABVCPB-ZUOKHONESA-N 0 0 431.410 4.833 50 30 IJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000001167106 555664786 /nfs/dbraw/zinc/66/47/86/555664786.db2.gz HBGJSVFNTRRUTA-NYHFZMIOSA-N 0 0 438.439 4.883 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000001175464 555669453 /nfs/dbraw/zinc/66/94/53/555669453.db2.gz JOMQWIATSOAWFP-OAQYLSRUSA-N 0 0 427.426 4.707 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000001201704 555678745 /nfs/dbraw/zinc/67/87/45/555678745.db2.gz MUPICDCWFBMSGF-BFUOFWGJSA-N 0 0 436.335 4.684 50 30 IJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1OC ZINC000001413331 555694618 /nfs/dbraw/zinc/69/46/18/555694618.db2.gz CSPTUEAIJSNELC-QFIPXVFZSA-N 0 0 449.528 4.586 50 30 IJEARN COc1ccc(Br)cc1/C=N/N=C/c1cc(Br)ccc1OC ZINC000001596890 555705487 /nfs/dbraw/zinc/70/54/87/555705487.db2.gz MVRYYCAVXIEBDR-LQGKIZFRSA-N 0 0 426.108 4.682 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCC)c(OC)c1 ZINC000002055326 555730313 /nfs/dbraw/zinc/73/03/13/555730313.db2.gz AJBRJJHUVAEWGV-HSZRJFAPSA-N 0 0 427.541 4.795 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055229 555730378 /nfs/dbraw/zinc/73/03/78/555730378.db2.gz UPOJXCYFWKNXTA-IBGZPJMESA-N 0 0 433.932 4.611 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002066351 555733408 /nfs/dbraw/zinc/73/34/08/555733408.db2.gz NAFBNDATGXJXQT-QFIPXVFZSA-N 0 0 425.525 4.753 50 30 IJEARN COc1ccc(N2N=C(C(C)=O)S[C@@]23SC(C(C)=O)=C(C)N3c2ccccc2)cc1 ZINC000002203924 555757497 /nfs/dbraw/zinc/75/74/97/555757497.db2.gz SKGODQIFRRESDE-JOCHJYFZSA-N 0 0 439.562 4.836 50 30 IJEARN O=S(=O)(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 ZINC000002529694 555786157 /nfs/dbraw/zinc/78/61/57/555786157.db2.gz ZBTIRDHXZNLMHQ-YDZHTSKRSA-N 0 0 435.332 4.885 50 30 IJEARN CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000002542747 555786755 /nfs/dbraw/zinc/78/67/55/555786755.db2.gz XBYFANRMCMBSKB-PCLIKHOPSA-N 0 0 449.532 4.634 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002844996 555837291 /nfs/dbraw/zinc/83/72/91/555837291.db2.gz KYMUSLFZNSAOOI-KBMIEXCESA-N 0 0 448.538 4.816 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006197640 556080263 /nfs/dbraw/zinc/08/02/63/556080263.db2.gz LVIJGEURIREENX-VWLOTQADSA-N 0 0 431.532 4.839 50 30 IJEARN CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 ZINC000006197127 556080272 /nfs/dbraw/zinc/08/02/72/556080272.db2.gz DTSPZVWKMIPAIQ-DEOSSOPVSA-N 0 0 432.520 4.701 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000008385109 556160905 /nfs/dbraw/zinc/16/09/05/556160905.db2.gz GLWYDOGHYHVBSF-GLEDVZQVSA-N 0 0 431.945 4.637 50 30 IJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000008438105 556174352 /nfs/dbraw/zinc/17/43/52/556174352.db2.gz JUSSMLVVQFHWKU-ZSICUCBDSA-N 0 0 440.521 4.504 50 30 IJEARN CO/N=C/C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008733498 556204338 /nfs/dbraw/zinc/20/43/38/556204338.db2.gz XZAKVKMEMHXBFB-NSKAYECMSA-N 0 0 447.335 4.550 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000008817921 556218346 /nfs/dbraw/zinc/21/83/46/556218346.db2.gz NYOUOYCQZDXQHV-QFIPXVFZSA-N 0 0 427.456 4.646 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009012221 556240953 /nfs/dbraw/zinc/24/09/53/556240953.db2.gz NCWYVRBZBKFVHY-OAQYLSRUSA-N 0 0 432.407 4.512 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009272945 556271824 /nfs/dbraw/zinc/27/18/24/556271824.db2.gz CPTPQURDZGOCES-FQEVSTJZSA-N 0 0 429.900 4.736 50 30 IJEARN C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OCC)c1O ZINC000013942444 556339791 /nfs/dbraw/zinc/33/97/91/556339791.db2.gz AEGVHIMLSMGTFD-RAFWRMIMSA-N 0 0 438.549 4.770 50 30 IJEARN C=CCC(CC=C)(CNC(=O)C(=O)NCC1(c2ccccc2)CCCC1)c1ccccc1 ZINC000004545373 556435454 /nfs/dbraw/zinc/43/54/54/556435454.db2.gz SVSYFILAGNNBJI-UHFFFAOYSA-N 0 0 430.592 4.821 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 ZINC000015321595 556520994 /nfs/dbraw/zinc/52/09/94/556520994.db2.gz MDBKIYPUZYYUMY-ZPDQPEGFSA-N 0 0 426.900 4.580 50 30 IJEARN C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1cccs1 ZINC000033381621 556563428 /nfs/dbraw/zinc/56/34/28/556563428.db2.gz YHTKJZUFLYARBK-ZEOVRSRCSA-N 0 0 434.384 4.573 50 30 IJEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000015925038 556564876 /nfs/dbraw/zinc/56/48/76/556564876.db2.gz NEJJDEKXNZUHMG-KRWDZBQOSA-N 0 0 443.459 4.515 50 30 IJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2cccs2)C2=C(CCCC2=O)N3)cc1 ZINC000033810240 556568139 /nfs/dbraw/zinc/56/81/39/556568139.db2.gz HUCUIZACQRTJSG-IBGZPJMESA-N 0 0 435.574 4.997 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)cc2)c1C ZINC000032971562 556589360 /nfs/dbraw/zinc/58/93/60/556589360.db2.gz FHVFHEKFQPOFKI-UHFFFAOYSA-N 0 0 427.911 4.710 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(C)ccc2OC)c1C ZINC000032972052 556589873 /nfs/dbraw/zinc/58/98/73/556589873.db2.gz FJPBVLIYJDSXCO-UHFFFAOYSA-N 0 0 447.583 4.852 50 30 IJEARN CSc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972404 556590577 /nfs/dbraw/zinc/59/05/77/556590577.db2.gz QXHMVOXRKPVBOR-UHFFFAOYSA-N 0 0 435.597 4.774 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972943 556592818 /nfs/dbraw/zinc/59/28/18/556592818.db2.gz SLRJXKYUAIROPN-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000016294153 556598888 /nfs/dbraw/zinc/59/88/88/556598888.db2.gz WHYMZJDTERLIMF-QHCPKHFHSA-N 0 0 447.491 4.518 50 30 IJEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1OC ZINC000032984151 556603275 /nfs/dbraw/zinc/60/32/75/556603275.db2.gz WZBJGCRAXAKFLN-UHFFFAOYSA-N 0 0 435.501 4.662 50 30 IJEARN CCOc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984194 556603469 /nfs/dbraw/zinc/60/34/69/556603469.db2.gz VKOCJOATHLJICA-UHFFFAOYSA-N 0 0 435.501 4.744 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984468 556603776 /nfs/dbraw/zinc/60/37/76/556603776.db2.gz ZBYRTDICVKEVLD-UHFFFAOYSA-N 0 0 435.501 4.662 50 30 IJEARN CC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997390 556609241 /nfs/dbraw/zinc/60/92/41/556609241.db2.gz CSOZZYNWCLWJTR-JOCHJYFZSA-N 0 0 431.521 4.602 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)n1 ZINC000100648394 556639276 /nfs/dbraw/zinc/63/92/76/556639276.db2.gz RDXVWBMNPAXHBN-CLOONOSVSA-N 0 0 439.515 4.983 50 30 IJEARN O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097356 556661484 /nfs/dbraw/zinc/66/14/84/556661484.db2.gz UJTHIHCNSPWZIX-OCCSQVGLSA-N 0 0 431.275 4.906 50 30 IJEARN COc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000017186437 556671986 /nfs/dbraw/zinc/67/19/86/556671986.db2.gz KAEHYEGDAYMTGL-AGHKFTSRSA-N 0 0 431.517 4.860 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000017189646 556672225 /nfs/dbraw/zinc/67/22/25/556672225.db2.gz KJFWRKLJYYLXLQ-FQEVSTJZSA-N 0 0 433.493 4.501 50 30 IJEARN CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N\c1ccccc1 ZINC000017299858 556674852 /nfs/dbraw/zinc/67/48/52/556674852.db2.gz RNMFSXGIINYFAT-ISSOZRQYSA-N 0 0 433.533 4.823 50 30 IJEARN Cc1sc(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c32)c(C#N)c1C ZINC000013641476 556705125 /nfs/dbraw/zinc/70/51/25/556705125.db2.gz BRANFACJTICVLI-UHFFFAOYSA-N 0 0 432.461 4.729 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019228309 556717404 /nfs/dbraw/zinc/71/74/04/556717404.db2.gz CWHOIMYCJBRIGY-DEOSSOPVSA-N 0 0 445.515 4.763 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019760786 556903975 /nfs/dbraw/zinc/90/39/75/556903975.db2.gz BWRAWXJUGZENEW-CLOONOSVSA-N 0 0 447.531 4.714 50 30 IJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(F)c(F)c2)cc1 ZINC000019774726 556913483 /nfs/dbraw/zinc/91/34/83/556913483.db2.gz JBLPVAFYIZBOTK-HSZRJFAPSA-N 0 0 439.458 4.685 50 30 IJEARN Cc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943094 557017363 /nfs/dbraw/zinc/01/73/63/557017363.db2.gz AWKQNBQJXJMOBY-UHFFFAOYSA-N 0 0 440.503 4.646 50 30 IJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Br)cc2)cc1C ZINC000046127235 557038675 /nfs/dbraw/zinc/03/86/75/557038675.db2.gz BCVXPSUCZWEUAC-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)c1 ZINC000046127746 557038700 /nfs/dbraw/zinc/03/87/00/557038700.db2.gz VTXWVJPNGZJXAS-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046128485 557039100 /nfs/dbraw/zinc/03/91/00/557039100.db2.gz PGAXVSMLNJSOEU-UHFFFAOYSA-N 0 0 444.535 4.548 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 ZINC000048253097 557052513 /nfs/dbraw/zinc/05/25/13/557052513.db2.gz UQKTZBVNXCURSU-ACCUITESSA-N 0 0 431.488 4.856 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000015799470 557117576 /nfs/dbraw/zinc/11/75/76/557117576.db2.gz MNMCMNJCJXYIIQ-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009007729 557130553 /nfs/dbraw/zinc/13/05/53/557130553.db2.gz PUQWJMASLSCHAD-XMMPIXPASA-N 0 0 440.499 4.733 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006239987 557131610 /nfs/dbraw/zinc/13/16/10/557131610.db2.gz ALHZBTXOFILISB-DEOSSOPVSA-N 0 0 443.499 4.525 50 30 IJEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000000668606 557131780 /nfs/dbraw/zinc/13/17/80/557131780.db2.gz KRZXKEUVDYZALT-PCLIKHOPSA-N 0 0 441.940 4.603 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccccc2F)cc1OC ZINC000007734701 557217401 /nfs/dbraw/zinc/21/74/01/557217401.db2.gz AQQGHDGLVBDLJR-KONDSOJQSA-N 0 0 425.500 4.620 50 30 IJEARN C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)CC ZINC000011416494 557229142 /nfs/dbraw/zinc/22/91/42/557229142.db2.gz PRKRSISJDCLAEW-HNNXBMFYSA-N 0 0 443.038 4.791 50 30 IJEARN O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097953849 557230668 /nfs/dbraw/zinc/23/06/68/557230668.db2.gz CPMAAXGLASNJEL-GFCCVEGCSA-N 0 0 435.164 4.839 50 30 IJEARN COc1ccc(C[NH+]=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000018088312 557234673 /nfs/dbraw/zinc/23/46/73/557234673.db2.gz FCVZWQYRDUOGER-BRJLIKDPSA-N 0 0 446.454 4.812 50 30 IJEARN CCCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 ZINC000604405082 557248661 /nfs/dbraw/zinc/24/86/61/557248661.db2.gz VYKKHTLDJPDWKL-DEOSSOPVSA-N 0 0 433.552 4.668 50 30 biogenic IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc(Br)c3)C12 ZINC000018197388 557248672 /nfs/dbraw/zinc/24/86/72/557248672.db2.gz SMVIZPHPFXYLIN-XIKOKIGWSA-N 0 0 427.327 4.518 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccnc4)nn3[C@@H]2c2ccc(F)cc2)C1 ZINC000018199837 557249111 /nfs/dbraw/zinc/24/91/11/557249111.db2.gz RVUSXMQOUVJFLC-HXUWFJFHSA-N 0 0 435.528 4.763 50 30 IJEARN CC(N=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000101156496 557257139 /nfs/dbraw/zinc/25/71/39/557257139.db2.gz GKMTVGYKIWXRGP-UUYOSTAYSA-N 0 0 433.380 4.819 50 30 IJEARN COc1ccc(CCN2C(=O)CS/C2=N/c2ccc(Cl)cc2Cl)cc1OC ZINC000100308551 557257363 /nfs/dbraw/zinc/25/73/63/557257363.db2.gz FBXSZDHOSIHHRT-ZBJSNUHESA-N 0 0 425.337 4.816 50 30 IJEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c(C)c1 ZINC000100822211 557277000 /nfs/dbraw/zinc/27/70/00/557277000.db2.gz XUOYNSRRHVNEPG-QYQHSDTDSA-N 0 0 434.492 4.813 50 30 IJEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 ZINC000101083698 557282528 /nfs/dbraw/zinc/28/25/28/557282528.db2.gz BSDVNNBFMCFLDZ-AVRWGWEMSA-N 0 0 447.531 4.714 50 30 IJEARN CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-] ZINC000101195547 557284707 /nfs/dbraw/zinc/28/47/07/557284707.db2.gz DJYNLMBZWBLUKQ-UHFFFAOYSA-O 0 0 449.722 4.938 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC ZINC000014085135 557299972 /nfs/dbraw/zinc/29/99/72/557299972.db2.gz SXHIJNJZQMIQTG-CVEARBPZSA-N 0 0 440.544 4.637 50 30 IJEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc2c(c1)NC(=O)CO2 ZINC000014092769 557302148 /nfs/dbraw/zinc/30/21/48/557302148.db2.gz CNCXVMKFHSKZSI-CSKARUKUSA-N 0 0 427.485 4.828 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1Cl ZINC000002858920 557313307 /nfs/dbraw/zinc/31/33/07/557313307.db2.gz CLTFPPQAFOYPIL-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OCC ZINC000002849928 557315170 /nfs/dbraw/zinc/31/51/70/557315170.db2.gz UPKXXFNMKOPNDG-YVLHZVERSA-N 0 0 446.272 4.896 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)c(Cl)c1 ZINC000002860111 557315454 /nfs/dbraw/zinc/31/54/54/557315454.db2.gz XUHNVSGKBVUETD-UHFFFAOYSA-N 0 0 428.901 4.976 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2F)c1C ZINC000032973356 557319774 /nfs/dbraw/zinc/31/97/74/557319774.db2.gz JBMCJJCEADVHJC-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1 ZINC000002868433 557327128 /nfs/dbraw/zinc/32/71/28/557327128.db2.gz DPDUPKVDFIEFDZ-UHFFFAOYSA-N 0 0 429.343 4.624 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102521101 557352647 /nfs/dbraw/zinc/35/26/47/557352647.db2.gz OGCGODNOQIMXPG-WOOAAIBNSA-N 0 0 438.480 4.534 50 30 IJEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2cccc(OC)c2)cc1 ZINC000023439500 557357718 /nfs/dbraw/zinc/35/77/18/557357718.db2.gz DJWQGJGCLZDWFN-UHFFFAOYSA-N 0 0 445.519 4.539 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102607426 557358242 /nfs/dbraw/zinc/35/82/42/557358242.db2.gz GDWJARULZAIOIO-LFVOPCPISA-N 0 0 428.326 4.979 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 ZINC000044167388 557364991 /nfs/dbraw/zinc/36/49/91/557364991.db2.gz IRXYWFQJXJANHN-UHFFFAOYSA-N 0 0 432.955 4.855 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)c2c1 ZINC000044167622 557365260 /nfs/dbraw/zinc/36/52/60/557365260.db2.gz FGAADGSSMFBDNH-UHFFFAOYSA-N 0 0 428.536 4.977 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102711156 557373743 /nfs/dbraw/zinc/37/37/43/557373743.db2.gz XFHWSIIVVATRSO-HOGKFDNTSA-N 0 0 446.503 4.915 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102803068 557385666 /nfs/dbraw/zinc/38/56/66/557385666.db2.gz LZBCTYNUIBKPOH-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102858783 557399423 /nfs/dbraw/zinc/39/94/23/557399423.db2.gz SIPGXNPIFUCNCD-JBCNATCCSA-N 0 0 434.517 4.554 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102863294 557403205 /nfs/dbraw/zinc/40/32/05/557403205.db2.gz RYHHPLZCCNJREB-JBCNATCCSA-N 0 0 432.407 4.669 50 30 IJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 ZINC000102881447 557407796 /nfs/dbraw/zinc/40/77/96/557407796.db2.gz NFNKNBQKPDQISE-JBCNATCCSA-N 0 0 442.496 4.931 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 ZINC000103746370 557441147 /nfs/dbraw/zinc/44/11/47/557441147.db2.gz ZSOVKEYNFIXWCW-SLEBQGDGSA-N 0 0 446.528 4.764 50 30 IJEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c(C)c1 ZINC000103746244 557441223 /nfs/dbraw/zinc/44/12/23/557441223.db2.gz XUOYNSRRHVNEPG-HPNDGRJYSA-N 0 0 434.492 4.813 50 30 IJEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\CCCCCCC(=O)OC ZINC000103884399 557442610 /nfs/dbraw/zinc/44/26/10/557442610.db2.gz STIXHJDOQVONMX-WFAAQJSFSA-N 0 0 445.610 4.639 50 30 IJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2)c1 ZINC000044859291 557538538 /nfs/dbraw/zinc/53/85/38/557538538.db2.gz YYHPCNLRJGGAKJ-HSZRJFAPSA-N 0 0 442.519 4.802 50 30 IJEARN Cc1nc(N=C(NC(=O)Nc2ccccc2)NC(=O)Nc2ccccc2)nc2ccccc12 ZINC000001299229 562921130 /nfs/dbraw/zinc/92/11/30/562921130.db2.gz AGXZZJOGIFNFEQ-UHFFFAOYSA-N 0 0 439.479 4.760 50 30 IJEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OC)cc1 ZINC000000939691 568640758 /nfs/dbraw/zinc/64/07/58/568640758.db2.gz SEHUHQRHBNSXPG-UHFFFAOYSA-N 0 0 428.492 4.916 50 30 IJEARN CCOc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950982 568645371 /nfs/dbraw/zinc/64/53/71/568645371.db2.gz UYBXXBPCHJPLAP-DEOSSOPVSA-N 0 0 444.535 4.914 50 30 IJEARN N#CCc1ncc(-c2cc3cc(Br)cc(Br)c3oc2=O)s1 ZINC000000969965 568647340 /nfs/dbraw/zinc/64/73/40/568647340.db2.gz PEKLAHCASIZUMO-UHFFFAOYSA-N 0 0 426.089 4.508 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2c(C)cc(Br)cc2C)c1C#N ZINC000000983226 568648839 /nfs/dbraw/zinc/64/88/39/568648839.db2.gz MIGIERORNPSTJK-UHFFFAOYSA-N 0 0 434.359 4.518 50 30 IJEARN Cc1c(NC(=O)c2ccccc2Sc2ccccc2C#N)c(=O)n(-c2ccccc2)n1C ZINC000001080690 568656967 /nfs/dbraw/zinc/65/69/67/568656967.db2.gz ISVJSXJOTYPHHJ-UHFFFAOYSA-N 0 0 440.528 4.760 50 30 IJEARN COc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc(OC)c1 ZINC000003248020 568743494 /nfs/dbraw/zinc/74/34/94/568743494.db2.gz WBQCMWRJOJQONX-UHFFFAOYSA-N 0 0 448.500 4.522 50 30 IJEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000001413247 568790175 /nfs/dbraw/zinc/79/01/75/568790175.db2.gz CNBGRAYPEWJPSP-HKUYNNGSSA-N 0 0 432.303 4.751 50 30 IJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000009479601 568819041 /nfs/dbraw/zinc/81/90/41/568819041.db2.gz NOCOEVZINGQBFZ-UHFFFAOYSA-N 0 0 436.581 4.953 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)SC1=S ZINC000013892939 568824316 /nfs/dbraw/zinc/82/43/16/568824316.db2.gz JOHZMWWBJGKGFV-ZHZULCJRSA-N 0 0 427.547 4.540 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014242656 568825593 /nfs/dbraw/zinc/82/55/93/568825593.db2.gz VXMXSZKLADWPCT-HNNXBMFYSA-N 0 0 433.942 4.667 50 30 IJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000016116148 568829195 /nfs/dbraw/zinc/82/91/95/568829195.db2.gz BBELGKOAHJITEZ-QFIPXVFZSA-N 0 0 448.910 4.550 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000000628155 568832081 /nfs/dbraw/zinc/83/20/81/568832081.db2.gz UPDNKTANZWFRFS-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S ZINC000001160271 568833136 /nfs/dbraw/zinc/83/31/36/568833136.db2.gz FNPOROPNLFCQDB-NDENLUEZSA-N 0 0 435.530 4.985 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002195051 568834492 /nfs/dbraw/zinc/83/44/92/568834492.db2.gz TZIIKFWVTKJGSE-UHFFFAOYSA-N 0 0 439.606 4.816 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000002377927 568835229 /nfs/dbraw/zinc/83/52/29/568835229.db2.gz JSOLOYWJBYKFKB-HXUWFJFHSA-N 0 0 445.500 4.576 50 30 IJEARN C=CCn1c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nnc1C1CC1 ZINC000024828012 568861129 /nfs/dbraw/zinc/86/11/29/568861129.db2.gz CHHWGZQXUFJCQA-IBGZPJMESA-N 0 0 442.635 4.731 50 30 IJEARN C=CCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccc(C)c(F)c3)on1)CCCC2 ZINC000027989908 568864155 /nfs/dbraw/zinc/86/41/55/568864155.db2.gz YCZNOSITCWTWDN-UHFFFAOYSA-N 0 0 439.512 4.898 50 30 IJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1 ZINC000064473711 568930545 /nfs/dbraw/zinc/93/05/45/568930545.db2.gz JYAIDMQZLRDTNW-UHFFFAOYSA-N 0 0 426.854 4.893 50 30 IJEARN O=C(Oc1ccc(/C=C2/C(=O)ON=C2c2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002052040 568940554 /nfs/dbraw/zinc/94/05/54/568940554.db2.gz WGZPRHVKNYAMRN-UDWIEESQSA-N 0 0 448.818 4.812 50 30 IJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006720041 568961686 /nfs/dbraw/zinc/96/16/86/568961686.db2.gz GWCZNCGAJDSNDN-FXAWDEMLSA-N 0 0 425.550 4.803 50 30 IJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccco4)n3)sc2C1 ZINC000006732154 568967398 /nfs/dbraw/zinc/96/73/98/568967398.db2.gz LYBVEDYUDWEQDL-LBPRGKRZSA-N 0 0 441.582 4.880 50 30 IJEARN CCCCCCCCCNC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O ZINC000524730581 569126057 /nfs/dbraw/zinc/12/60/57/569126057.db2.gz NXXXREPRAMGAFO-LJQANCHMSA-N 0 0 445.556 4.757 50 30 biogenic IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc32)cc1 ZINC000016890279 569165354 /nfs/dbraw/zinc/16/53/54/569165354.db2.gz GKPXKECRDRDACN-UHFFFAOYSA-N 0 0 447.969 4.565 50 30 IJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c1 ZINC000002102290 569179875 /nfs/dbraw/zinc/17/98/75/569179875.db2.gz MGVPAFGCDMKGKZ-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)c3c(OC)cccc3OC)ccc2C1=O ZINC000002157543 569187726 /nfs/dbraw/zinc/18/77/26/569187726.db2.gz MOKWYDYNNPVBQX-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1 ZINC000252614917 569197504 /nfs/dbraw/zinc/19/75/04/569197504.db2.gz JNFRWTHMLBAFLT-GQOJFKQTSA-N 0 0 425.535 4.561 50 30 IJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 ZINC000002227437 569207942 /nfs/dbraw/zinc/20/79/42/569207942.db2.gz NGSCKCQCLYNVOZ-UHFFFAOYSA-N 0 0 448.329 4.967 50 30 IJEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002251146 569213994 /nfs/dbraw/zinc/21/39/94/569213994.db2.gz YBUHYAKEFRVHAC-MZJWZYIUSA-N 0 0 434.931 4.622 50 30 IJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCCCCC)c1NC(=O)c1ccco1 ZINC000002279441 569218009 /nfs/dbraw/zinc/21/80/09/569218009.db2.gz SSFONFOFLCEKPT-UHFFFAOYSA-N 0 0 432.480 4.963 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1 ZINC000027532991 569266972 /nfs/dbraw/zinc/26/69/72/569266972.db2.gz XNRVGBMVNBQXKB-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccccc1 ZINC000002312886 569273014 /nfs/dbraw/zinc/27/30/14/569273014.db2.gz PRAONMUTUSMNFK-NRFANRHFSA-N 0 0 429.568 4.960 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002366397 569288420 /nfs/dbraw/zinc/28/84/20/569288420.db2.gz CDTRCBLHDNBDOY-UHFFFAOYSA-N 0 0 431.540 4.865 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000002366662 569288472 /nfs/dbraw/zinc/28/84/72/569288472.db2.gz KRNNLBUAWYIMTQ-YGAJUMRDSA-N 0 0 428.489 4.758 50 30 IJEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002386133 569294382 /nfs/dbraw/zinc/29/43/82/569294382.db2.gz QVNQXTKUNKDKOV-JZNDDVEWSA-N 0 0 428.540 4.701 50 30 IJEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002413920 569301236 /nfs/dbraw/zinc/30/12/36/569301236.db2.gz CGVOWTXUKLOWKI-HXUWFJFHSA-N 0 0 440.956 4.558 50 30 IJEARN Cc1ccc(C(=O)N2[C@@H](C)CN(C(=O)C(C)(C)C)C[C@@H]2C)cc1NC(=O)c1ccccc1 ZINC000328592972 569317331 /nfs/dbraw/zinc/31/73/31/569317331.db2.gz LXAFOXZRWKBOAE-OALUTQOASA-N 0 0 435.568 4.739 50 30 IJEARN CSc1nccn1-c1cccc(C(=O)Nc2ccccc2S[C@H]2CCN(C)C2=O)c1 ZINC000328593444 569317347 /nfs/dbraw/zinc/31/73/47/569317347.db2.gz PKNNRAYHRNROKC-IBGZPJMESA-N 0 0 438.578 4.553 50 30 IJEARN Cc1ccc(NC(=O)[C@@H](C)c2cncnc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000328595703 569317713 /nfs/dbraw/zinc/31/77/13/569317713.db2.gz BJZXCDKNHLQBBO-AWEZNQCLSA-N 0 0 430.917 4.631 50 30 IJEARN COc1cc(CN2CCC[S@@](=O)c3ccccc32)ccc1OCc1cccc(C#N)c1 ZINC000078970286 569320919 /nfs/dbraw/zinc/32/09/19/569320919.db2.gz WAINZFLBSUXSMO-HKBQPEDESA-N 0 0 432.545 4.664 50 30 IJEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1 ZINC000019889324 569331647 /nfs/dbraw/zinc/33/16/47/569331647.db2.gz QZFUJZVTUDUUDF-UHFFFAOYSA-N 0 0 425.926 4.967 50 30 IJEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc4oc5ccccc5c4c1)N(C)CC3)OCO2 ZINC000020113918 569334759 /nfs/dbraw/zinc/33/47/59/569334759.db2.gz WWPZQSKNSFGYFB-OAQYLSRUSA-N 0 0 441.483 4.935 50 30 biogenic IJEARN O=C(Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000020176986 569354501 /nfs/dbraw/zinc/35/45/01/569354501.db2.gz LSTAQUSSBLHEKD-MTJSOVHGSA-N 0 0 449.869 4.540 50 30 IJEARN Cc1ccc(N=C2SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl ZINC000254518939 569392198 /nfs/dbraw/zinc/39/21/98/569392198.db2.gz NIQMJTVTMJBGOE-UHFFFAOYSA-N 0 0 441.940 4.569 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccncc1 ZINC000002623936 569411390 /nfs/dbraw/zinc/41/13/90/569411390.db2.gz SPYQBDATAGNXHY-UHFFFAOYSA-N 0 0 441.560 4.848 50 30 IJEARN Cn1ncc(/N=C/c2ccc(COc3ccccc3Cl)o2)c1C(=O)NCc1ccco1 ZINC000002797924 569422163 /nfs/dbraw/zinc/42/21/63/569422163.db2.gz DQKLFMBLHWOMMG-WYMPLXKRSA-N 0 0 438.871 4.519 50 30 IJEARN Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-] ZINC000002886259 569424077 /nfs/dbraw/zinc/42/40/77/569424077.db2.gz VOLXVYIEJACJFH-OAHLLOKOSA-N 0 0 443.573 4.911 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000003216478 569441882 /nfs/dbraw/zinc/44/18/82/569441882.db2.gz JQTJJNIIFVYKBF-UHFFFAOYSA-N 0 0 431.835 4.815 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)N1CCc2ccccc21 ZINC000003361214 569447954 /nfs/dbraw/zinc/44/79/54/569447954.db2.gz GNXWHNRSSHMPCW-UHFFFAOYSA-N 0 0 449.557 4.585 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C ZINC000003372228 569448534 /nfs/dbraw/zinc/44/85/34/569448534.db2.gz UDCXXZMMDNVVIH-UHFFFAOYSA-N 0 0 433.533 4.617 50 30 IJEARN C=CCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2scc(-c3ccco3)c2c1=O ZINC000003449848 569451612 /nfs/dbraw/zinc/45/16/12/569451612.db2.gz QROFGMJWLAKMMJ-HUUCEWRRSA-N 0 0 443.594 4.501 50 30 IJEARN CC(=O)N=C1NC(=O)C(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1C ZINC000004106726 569459088 /nfs/dbraw/zinc/45/90/88/569459088.db2.gz VJLBENBKNHQVLC-SXGWCWSVSA-N 0 0 448.357 4.551 50 30 IJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000008707377 569470622 /nfs/dbraw/zinc/47/06/22/569470622.db2.gz LOVPFGHLCHFYGA-LJQANCHMSA-N 0 0 439.968 4.522 50 30 IJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)Nc1cc(Cl)ccc1F ZINC000008766732 569474885 /nfs/dbraw/zinc/47/48/85/569474885.db2.gz IAKUKTRFRGSTKP-UHFFFAOYSA-N 0 0 438.311 4.759 50 30 IJEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008817947 569476932 /nfs/dbraw/zinc/47/69/32/569476932.db2.gz QIPWZAIBBXZXNA-QHCPKHFHSA-N 0 0 428.488 4.647 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc32)cc1 ZINC000008818467 569477034 /nfs/dbraw/zinc/47/70/34/569477034.db2.gz BGJOGPRNBYYSEY-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000008872326 569480935 /nfs/dbraw/zinc/48/09/35/569480935.db2.gz SRIJKYRKMKTRHL-LGUFXXKBSA-N 0 0 444.587 4.898 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccccc3)c(OC)c2)SC1=S ZINC000008872297 569480948 /nfs/dbraw/zinc/48/09/48/569480948.db2.gz ONHUGKHSWPHXRR-HMMYKYKNSA-N 0 0 427.547 4.540 50 30 IJEARN CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(NC(=O)[C@H]2COc3ccccc3O2)c1C ZINC000039929754 569481987 /nfs/dbraw/zinc/48/19/87/569481987.db2.gz KOZGDXQVTYGPLL-OAQYLSRUSA-N 0 0 440.883 4.853 50 30 IJEARN COCCCn1c(C)cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)N2)c1C ZINC000008943764 569488877 /nfs/dbraw/zinc/48/88/77/569488877.db2.gz FYMSZCAAGSCHEE-UHFFFAOYSA-N 0 0 435.549 4.988 50 30 IJEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000009019184 569496911 /nfs/dbraw/zinc/49/69/11/569496911.db2.gz VZNDRRUAFCOHEY-OEAKJJBVSA-N 0 0 442.610 4.804 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009020071 569496940 /nfs/dbraw/zinc/49/69/40/569496940.db2.gz INWLFFZJWCWQCB-HSZRJFAPSA-N 0 0 442.471 4.724 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124468 569504356 /nfs/dbraw/zinc/50/43/56/569504356.db2.gz PXLJRIDIKFBGDY-XOBRGWDASA-N 0 0 432.501 4.558 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009177343 569509743 /nfs/dbraw/zinc/50/97/43/569509743.db2.gz YYSSWXUPMOZIIY-TZIWHRDSSA-N 0 0 425.912 4.660 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009271503 569517779 /nfs/dbraw/zinc/51/77/79/569517779.db2.gz ZCSZKSUPYCNCTL-HSZRJFAPSA-N 0 0 446.478 4.788 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009272856 569518023 /nfs/dbraw/zinc/51/80/23/569518023.db2.gz IZVBEKULCQVTLA-PXAZEXFGSA-N 0 0 438.332 4.812 50 30 IJEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000009299667 569520527 /nfs/dbraw/zinc/52/05/27/569520527.db2.gz GEXKOSWMYQTGGF-MCMRFMRISA-N 0 0 429.545 4.890 50 30 IJEARN CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009312489 569521824 /nfs/dbraw/zinc/52/18/24/569521824.db2.gz OILSGAYRKYESQE-ZNVYLOEZSA-N 0 0 440.525 4.628 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009339587 569523750 /nfs/dbraw/zinc/52/37/50/569523750.db2.gz ZFDZMNIIDKXQCV-HXUWFJFHSA-N 0 0 446.484 4.989 50 30 IJEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009348227 569524437 /nfs/dbraw/zinc/52/44/37/569524437.db2.gz ZMWRUUVMDNMEBM-QFIPXVFZSA-N 0 0 441.579 4.612 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000009358967 569525730 /nfs/dbraw/zinc/52/57/30/569525730.db2.gz FEWWOBAIDLBNQK-HSZRJFAPSA-N 0 0 437.536 4.563 50 30 IJEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 ZINC000009404624 569529727 /nfs/dbraw/zinc/52/97/27/569529727.db2.gz CXSKULUUKHWRLU-UHFFFAOYSA-N 0 0 445.610 4.755 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 ZINC000009427632 569533381 /nfs/dbraw/zinc/53/33/81/569533381.db2.gz OFVHPNFMJQCYPY-UHFFFAOYSA-N 0 0 441.578 4.528 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009452261 569536513 /nfs/dbraw/zinc/53/65/13/569536513.db2.gz NRQZYQYQRAMQJY-HSZRJFAPSA-N 0 0 442.471 4.966 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009461100 569536988 /nfs/dbraw/zinc/53/69/88/569536988.db2.gz PUNGZIKFEABGMD-QFIPXVFZSA-N 0 0 448.475 4.562 50 30 IJEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000009464459 569537645 /nfs/dbraw/zinc/53/76/45/569537645.db2.gz BBBBPCXWSLZGFE-HGMWAIBESA-N 0 0 441.483 4.892 50 30 IJEARN CSc1nc2n(n1)[C@@H](c1ccc(F)c(Br)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009496007 569541139 /nfs/dbraw/zinc/54/11/39/569541139.db2.gz NVBZKFOUZRFXGT-HNNXBMFYSA-N 0 0 437.338 4.560 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1Cl ZINC000009508535 569542352 /nfs/dbraw/zinc/54/23/52/569542352.db2.gz KEHFORSSXHAZHX-GFCCVEGCSA-N 0 0 437.352 4.828 50 30 IJEARN COc1ccc2c(c1)c(C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c(C)n2C1CC1 ZINC000009616855 569553326 /nfs/dbraw/zinc/55/33/26/569553326.db2.gz PLKBICCZXCTDNW-UHFFFAOYSA-N 0 0 449.482 4.536 50 30 IJEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000009691555 569560995 /nfs/dbraw/zinc/56/09/95/569560995.db2.gz BVDHZVNYYTZPPF-UHFFFAOYSA-N 0 0 443.484 4.525 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731790 569564712 /nfs/dbraw/zinc/56/47/12/569564712.db2.gz QNBIIGMJTRMEBF-QFIPXVFZSA-N 0 0 448.498 4.760 50 30 IJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1 ZINC000009850559 569571358 /nfs/dbraw/zinc/57/13/58/569571358.db2.gz RDWLAYXAZJFKPQ-JJXNMMKVSA-N 0 0 438.336 4.592 50 30 IJEARN Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)c2c1C ZINC000011167878 132337440 /nfs/dbraw/zinc/33/74/40/132337440.db2.gz ZFFFFPLEMYBBMT-UHFFFAOYSA-N 0 0 425.945 4.688 50 30 IJEARN C#CCOc1c(Cl)cc(CN[C@@H](c2noc(CCC)n2)c2ccccc2)cc1OC ZINC000072277144 518317865 /nfs/dbraw/zinc/31/78/65/518317865.db2.gz BIAGAKJHZMEAPN-OAQYLSRUSA-N 0 0 425.916 4.575 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000019646735 518451886 /nfs/dbraw/zinc/45/18/86/518451886.db2.gz LYYKTQJIIUNTSU-UCQKPKSFSA-N 0 0 447.969 4.665 50 30 IJEARN C=C(C)COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC ZINC000036360477 518615503 /nfs/dbraw/zinc/61/55/03/518615503.db2.gz APFIOYXFATVRGV-HNNXBMFYSA-N 0 0 439.903 4.711 50 30 IJEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)n1C ZINC000014977831 518652506 /nfs/dbraw/zinc/65/25/06/518652506.db2.gz DVLQHLFYQZRXFH-GOSISDBHSA-N 0 0 430.936 4.513 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC ZINC000059409811 518663205 /nfs/dbraw/zinc/66/32/05/518663205.db2.gz DCXYEWBJSCNEGI-JJJKGTCPSA-N 0 0 445.600 4.815 50 30 biogenic IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccccc1C ZINC000034735890 518743749 /nfs/dbraw/zinc/74/37/49/518743749.db2.gz HTAKWURAIQVJRL-UHFFFAOYSA-N 0 0 434.511 4.893 50 30 IJEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccccc1C ZINC000036115016 518794796 /nfs/dbraw/zinc/79/47/96/518794796.db2.gz AKKKXRBJDFBCHV-UHFFFAOYSA-N 0 0 438.549 4.876 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3oc(C)nc3c2)c1 ZINC000012847885 518819682 /nfs/dbraw/zinc/81/96/82/518819682.db2.gz NUSQASIJIODEQG-UHFFFAOYSA-N 0 0 447.516 4.770 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001454881 518828473 /nfs/dbraw/zinc/82/84/73/518828473.db2.gz AIGBOKDFGIBLQA-UYRXBGFRSA-N 0 0 448.529 4.835 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000017085055 518845476 /nfs/dbraw/zinc/84/54/76/518845476.db2.gz SHFOICCXNUQYHN-VHAJSEAWSA-N 0 0 435.549 4.652 50 30 IJEARN C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1cccs1 ZINC000100056271 518847518 /nfs/dbraw/zinc/84/75/18/518847518.db2.gz YHTKJZUFLYARBK-RYSKPNPXSA-N 0 0 434.384 4.573 50 30 IJEARN C=CCN1c2cc(NC(=O)c3ccc(Br)cc3)ccc2OCC(C)(C)C1=O ZINC000008959588 518874420 /nfs/dbraw/zinc/87/44/20/518874420.db2.gz GJEZFCKZJPVWIM-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304827 518994561 /nfs/dbraw/zinc/99/45/61/518994561.db2.gz UCWGFHUOLCDQOF-XMMPIXPASA-N 0 0 447.579 4.809 50 30 IJEARN C=CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OC ZINC000002093577 519006304 /nfs/dbraw/zinc/00/63/04/519006304.db2.gz ISQFJWAUHVTDHN-UHFFFAOYSA-N 0 0 439.293 4.875 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287352 519010816 /nfs/dbraw/zinc/01/08/16/519010816.db2.gz UJTLHHGZQRSTDU-SBXHHDGASA-N 0 0 440.499 4.577 50 30 IJEARN C=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1 ZINC000012913748 519011839 /nfs/dbraw/zinc/01/18/39/519011839.db2.gz UQPVXOUSORQIRP-PDGQHHTCSA-N 0 0 429.904 4.909 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OC ZINC000012751436 519033760 /nfs/dbraw/zinc/03/37/60/519033760.db2.gz PBRCEJZQXAMCOJ-OAQYLSRUSA-N 0 0 432.520 4.630 50 30 IJEARN C=CCOc1ccccc1CN1CCOc2c(cc(-c3cccc(OC)n3)cc2OC)C1 ZINC000055252588 519069059 /nfs/dbraw/zinc/06/90/59/519069059.db2.gz FAPRYODFWAKJRV-UHFFFAOYSA-N 0 0 432.520 4.725 50 30 IJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCC[C@@H]1c1cccs1 ZINC000021846948 519161199 /nfs/dbraw/zinc/16/11/99/519161199.db2.gz DAZHHWFILDQBSK-QGZVFWFLSA-N 0 0 445.997 4.753 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccc(OC)c1 ZINC000012321201 519167156 /nfs/dbraw/zinc/16/71/56/519167156.db2.gz RZXJLHSEMVPIJF-UHFFFAOYSA-N 0 0 442.512 4.524 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000001105432 519219523 /nfs/dbraw/zinc/21/95/23/519219523.db2.gz SMBCHQIQXOUJNJ-UHFFFAOYSA-N 0 0 449.985 4.654 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc(Cl)cc1 ZINC000009307174 519225115 /nfs/dbraw/zinc/22/51/15/519225115.db2.gz WLXJWEYGKCCLNS-UHFFFAOYSA-N 0 0 428.945 4.914 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001096614 519225933 /nfs/dbraw/zinc/22/59/33/519225933.db2.gz CCSDTUPDIILIBZ-ZDUSSCGKSA-N 0 0 443.569 4.639 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1-c1ccncc1 ZINC000002661871 519230542 /nfs/dbraw/zinc/23/05/42/519230542.db2.gz QEIYAQSMCCANFP-UHFFFAOYSA-N 0 0 433.537 4.561 50 30 IJEARN C=CCn1c(SCc2ncc(Cl)n2C)nc2scc(-c3ccccc3)c2c1=O ZINC000012734289 519247993 /nfs/dbraw/zinc/24/79/93/519247993.db2.gz IIAPIMPCQGTOCG-UHFFFAOYSA-N 0 0 428.970 4.990 50 30 IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3Cl)S2)cc1 ZINC000009272110 519778300 /nfs/dbraw/zinc/77/83/00/519778300.db2.gz KYOUPAAOBPPXOW-RIDKEVFESA-N 0 0 436.364 4.945 50 30 IJEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000061899905 520400012 /nfs/dbraw/zinc/40/00/12/520400012.db2.gz UAARFLVRIFKWRS-XMVGPFMNSA-N 0 0 425.554 4.682 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258242 520536612 /nfs/dbraw/zinc/53/66/12/520536612.db2.gz SGEPRXRYEXSBJL-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036258321 520538712 /nfs/dbraw/zinc/53/87/12/520538712.db2.gz JPADJAHPYNVYBQ-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000023380890 520590656 /nfs/dbraw/zinc/59/06/56/520590656.db2.gz MKUIQIDAQYVYPS-UHFFFAOYSA-N 0 0 446.341 4.557 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002055138 520699973 /nfs/dbraw/zinc/69/99/73/520699973.db2.gz OYDPWJDYNZRTRL-JOCHJYFZSA-N 0 0 427.541 4.738 50 30 IJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 ZINC000027533074 520804162 /nfs/dbraw/zinc/80/41/62/520804162.db2.gz JPPAMRQNXCKDIR-GOSISDBHSA-N 0 0 444.354 4.512 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095531882 520821931 /nfs/dbraw/zinc/82/19/31/520821931.db2.gz HRNPUKMBWQJUBX-DEOSSOPVSA-N 0 0 447.531 4.618 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000035277645 520924108 /nfs/dbraw/zinc/92/41/08/520924108.db2.gz USBMZCSDSBSSTB-UPVQGACJSA-N 0 0 448.563 4.599 50 30 IJEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1C ZINC000012888446 521358719 /nfs/dbraw/zinc/35/87/19/521358719.db2.gz UUHYQSHSRLZFBI-ZHACJKMWSA-N 0 0 429.879 4.991 50 30 IJEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)c1 ZINC000012628115 521395414 /nfs/dbraw/zinc/39/54/14/521395414.db2.gz IPAATWPIPFTWBW-GOTYSUTNSA-N 0 0 431.945 4.719 50 30 IJEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000064874225 521579004 /nfs/dbraw/zinc/57/90/04/521579004.db2.gz LTHDHYGPINJZDV-HSZRJFAPSA-N 0 0 428.492 4.556 50 30 IJEARN CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000020607342 521614932 /nfs/dbraw/zinc/61/49/32/521614932.db2.gz FCSPBBXHBWDELA-UHFFFAOYSA-N 0 0 426.514 4.945 50 30 IJEARN CCNC(=O)COc1ccc(/C=C2\CCc3nc(-c4ccccc4)sc3C2=O)cc1OC ZINC000058163503 521738503 /nfs/dbraw/zinc/73/85/03/521738503.db2.gz SGILZCAJLLWBPE-QGOAFFKASA-N 0 0 448.544 4.546 50 30 IJEARN COc1c2c(cc3c1[C@H](CC(=O)c1cccc(C#Cc4ccccc4)c1)N(C)CC3)OCO2 ZINC000036636073 521889092 /nfs/dbraw/zinc/88/90/92/521889092.db2.gz VGIVXYWLJJYBAP-QHCPKHFHSA-N 0 0 439.511 4.626 50 30 IJEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000021660402 522832200 /nfs/dbraw/zinc/83/22/00/522832200.db2.gz SVGYHWGMEHXASE-UPCLLVRISA-N 0 0 446.503 4.967 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000015931827 522879801 /nfs/dbraw/zinc/87/98/01/522879801.db2.gz QDHBMDCBTJTFFS-QHCPKHFHSA-N 0 0 441.911 4.961 50 30 IJEARN COc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000060342043 522901547 /nfs/dbraw/zinc/90/15/47/522901547.db2.gz ZQMQMYJIOUTKKX-IAGOWNOFSA-N 0 0 442.581 4.920 50 30 IJEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)c2cc(OC)ccc21 ZINC000020648976 523305033 /nfs/dbraw/zinc/30/50/33/523305033.db2.gz SOPICGUTXPCZFE-ZMOGYAJESA-N 0 0 432.520 4.978 50 30 IJEARN COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000019634904 523406886 /nfs/dbraw/zinc/40/68/86/523406886.db2.gz OLFWPZWIDBRXBM-XBXARRHUSA-N 0 0 441.871 4.774 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cc(C)ccc2C)c1C ZINC000032973234 523634889 /nfs/dbraw/zinc/63/48/89/523634889.db2.gz JEEMXEPZHMKXQX-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(C)ccc2C)c1C ZINC000032971581 523638980 /nfs/dbraw/zinc/63/89/80/523638980.db2.gz STZCKSALDDLXFO-UHFFFAOYSA-N 0 0 446.599 4.601 50 30 IJEARN CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000009971259 523850865 /nfs/dbraw/zinc/85/08/65/523850865.db2.gz YGGVDHLBBHBBEH-OTYSIATQSA-N 0 0 448.519 4.575 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013285574 523968617 /nfs/dbraw/zinc/96/86/17/523968617.db2.gz BXGTYUOHBCXACL-LJQANCHMSA-N 0 0 438.351 4.787 50 30 IJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000018085449 524034442 /nfs/dbraw/zinc/03/44/42/524034442.db2.gz LEMHZCHCZAHVIE-HAHDFKILSA-N 0 0 444.487 4.569 50 30 IJEARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(C#N)cc1 ZINC000012560879 524301443 /nfs/dbraw/zinc/30/14/43/524301443.db2.gz KNPKAYXGSISYGI-UHFFFAOYSA-N 0 0 444.472 4.789 50 30 IJEARN Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(CCC#N)Cc3ccco3)n2n1 ZINC000012524785 524341033 /nfs/dbraw/zinc/34/10/33/524341033.db2.gz RKEKWUIUMNLNAN-UHFFFAOYSA-N 0 0 445.548 4.641 50 30 IJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000064874206 524746062 /nfs/dbraw/zinc/74/60/62/524746062.db2.gz JUBKRBSMLOSSQY-JOCHJYFZSA-N 0 0 448.910 4.819 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c(C)c1 ZINC000020575873 524914946 /nfs/dbraw/zinc/91/49/46/524914946.db2.gz OPZBCBQJLLKRSN-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)no1 ZINC000021722765 525145029 /nfs/dbraw/zinc/14/50/29/525145029.db2.gz FCKNHEWSTRHOEO-HSZRJFAPSA-N 0 0 434.521 4.664 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036611834 525219263 /nfs/dbraw/zinc/21/92/63/525219263.db2.gz BEBLYFRFPYHQBG-MRXNPFEDSA-N 0 0 434.805 4.654 50 30 IJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1cccc(O)c1 ZINC000064874275 525265288 /nfs/dbraw/zinc/26/52/88/525265288.db2.gz LFZMKUAKBUJZQY-HSZRJFAPSA-N 0 0 442.519 4.808 50 30 IJEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000008993013 525626223 /nfs/dbraw/zinc/62/62/23/525626223.db2.gz BRGWQASFFUQOAL-ZMOGYAJESA-N 0 0 445.496 4.871 50 30 IJEARN Cc1ccc(-c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c3ccccc3n2)c(C)c1 ZINC000012870814 525720991 /nfs/dbraw/zinc/72/09/91/525720991.db2.gz LOTKLTVDZHHGRC-UHFFFAOYSA-N 0 0 447.542 4.748 50 30 IJEARN Cc1cc(Br)cc(Cl)c1OCC(=O)N(CCC#N)c1ccccc1F ZINC000003323742 526157112 /nfs/dbraw/zinc/15/71/12/526157112.db2.gz XQMRYEUWYDZWNE-UHFFFAOYSA-N 0 0 425.685 4.876 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 ZINC000058156167 526277372 /nfs/dbraw/zinc/27/73/72/526277372.db2.gz SPYHVLURMNIYCI-XMMPIXPASA-N 0 0 436.506 4.725 50 30 IJEARN S=c1[n-]nc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1ccc(Br)s1 ZINC000012508126 526387343 /nfs/dbraw/zinc/38/73/43/526387343.db2.gz HHBWEIPXSCZNHO-GIJQJNRQSA-N 0 0 431.344 4.704 50 30 IJEARN N#CCCN(C(=O)CN1CCC[C@H]1c1cccc(Br)c1)c1ccccc1F ZINC000048299465 526449573 /nfs/dbraw/zinc/44/95/73/526449573.db2.gz BRRKCUSWAHIIDX-IBGZPJMESA-N 0 0 430.321 4.672 50 30 IJEARN N#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1 ZINC000095831105 526480719 /nfs/dbraw/zinc/48/07/19/526480719.db2.gz UPUHOZJQHUIMOV-DEOSSOPVSA-N 0 0 426.472 4.551 50 30 IJEARN N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000003300853 526605987 /nfs/dbraw/zinc/60/59/87/526605987.db2.gz LSLMTMJRHMXIKN-UHFFFAOYSA-N 0 0 438.918 4.695 50 30 IJEARN N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418506 526784799 /nfs/dbraw/zinc/78/47/99/526784799.db2.gz PDQTUCAZMIDYDI-UHFFFAOYSA-N 0 0 445.281 4.622 50 30 IJEARN O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000012974009 526853410 /nfs/dbraw/zinc/85/34/10/526853410.db2.gz KFXQKHVTCFJKHL-AWEZNQCLSA-N 0 0 437.809 4.626 50 30 IJEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000020647698 527121916 /nfs/dbraw/zinc/12/19/16/527121916.db2.gz NWBDYRLOFJHHAT-JMIUGGIZSA-N 0 0 427.884 4.514 50 30 biogenic IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1cccc(Cl)c1 ZINC000020575603 527138924 /nfs/dbraw/zinc/13/89/24/527138924.db2.gz DRAZFIURQLFMFP-PDGQHHTCSA-N 0 0 430.938 4.888 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccccc1Cl ZINC000020575631 527139075 /nfs/dbraw/zinc/13/90/75/527139075.db2.gz ALZPTVCBCQWFTK-UYRXBGFRSA-N 0 0 444.965 4.565 50 30 IJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNC1CCCCCC1 ZINC000020575909 527139295 /nfs/dbraw/zinc/13/92/95/527139295.db2.gz AZXHXWHEJRJMJV-UYRXBGFRSA-N 0 0 434.558 4.574 50 30 IJEARN O=c1[nH]ncc(NN=Cc2c(OCc3ccccc3)ccc3ccccc32)c1Br ZINC000012374207 527448128 /nfs/dbraw/zinc/44/81/28/527448128.db2.gz ZBLIITKZFXILAH-MSXFZWOLSA-N 0 0 449.308 4.711 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1 ZINC000000624406 555511689 /nfs/dbraw/zinc/51/16/89/555511689.db2.gz XNYQRVTZNMFKOB-LEWJYISDSA-N 0 0 439.353 4.958 50 30 IJEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Cl)cc1 ZINC000000657415 555525455 /nfs/dbraw/zinc/52/54/55/555525455.db2.gz HFALIEYIDMRDML-ZVHZXABRSA-N 0 0 444.940 4.548 50 30 IJEARN CCN(CC)c1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000702476 555543268 /nfs/dbraw/zinc/54/32/68/555543268.db2.gz YVQRFMKFYRWTCI-GOSISDBHSA-N 0 0 438.597 4.539 50 30 IJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000000796078 555558047 /nfs/dbraw/zinc/55/80/47/555558047.db2.gz SCPYYPRKOOSVKU-FQEVSTJZSA-N 0 0 446.484 4.995 50 30 IJEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000001011918 555601868 /nfs/dbraw/zinc/60/18/68/555601868.db2.gz VKDVFVVOMACYGO-QIEPSYMVSA-N 0 0 442.537 4.735 50 30 IJEARN COc1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O ZINC000001048204 555611833 /nfs/dbraw/zinc/61/18/33/555611833.db2.gz GUZBALBZLCGTEM-KTZMUZOWSA-N 0 0 437.365 4.759 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)c(Br)c1 ZINC000001074296 555623297 /nfs/dbraw/zinc/62/32/97/555623297.db2.gz HHTFZOFDEAJGJR-LJQANCHMSA-N 0 0 432.358 4.925 50 30 IJEARN CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O ZINC000001093310 555627446 /nfs/dbraw/zinc/62/74/46/555627446.db2.gz SAACYEFMZDTNON-UHFFFAOYSA-N 0 0 446.341 4.597 50 30 IJEARN COc1cc(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OC(C)C ZINC000001126726 555641344 /nfs/dbraw/zinc/64/13/44/555641344.db2.gz YONDWWOBHVRUQI-FQEVSTJZSA-N 0 0 430.957 4.655 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001201438 555678496 /nfs/dbraw/zinc/67/84/96/555678496.db2.gz SJEPEVSLIHOPME-JPYJTQIMSA-N 0 0 432.476 4.520 50 30 IJEARN N#CCCN(CCCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001834093 555719294 /nfs/dbraw/zinc/71/92/94/555719294.db2.gz KOAPBBDSUCCRKA-UHFFFAOYSA-N 0 0 449.532 4.799 50 30 IJEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl ZINC000002519955 555785564 /nfs/dbraw/zinc/78/55/64/555785564.db2.gz YZRBKHGDQRJZID-YDZHTSKRSA-N 0 0 449.315 4.525 50 30 IJEARN C=CCN1C2=C(C(=O)N(Cc3ccco3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000034696036 555810329 /nfs/dbraw/zinc/81/03/29/555810329.db2.gz PPHMOPALSPCAME-XMMPIXPASA-N 0 0 441.487 4.621 50 30 IJEARN COc1ccc(/C=N/n2c(COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1OC ZINC000002818263 555829094 /nfs/dbraw/zinc/82/90/94/555829094.db2.gz ADFPVNLOENMZNW-VULFUBBASA-N 0 0 449.894 4.528 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002820161 555829762 /nfs/dbraw/zinc/82/97/62/555829762.db2.gz JKMPTDMUNQLZOP-JOCHJYFZSA-N 0 0 437.561 4.974 50 30 IJEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000003253330 555909780 /nfs/dbraw/zinc/90/97/80/555909780.db2.gz RPXKKTLDVNCYKI-PCLIKHOPSA-N 0 0 433.581 4.679 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000004019614 555953158 /nfs/dbraw/zinc/95/31/58/555953158.db2.gz GVVWXGFDOJXSBX-QFIPXVFZSA-N 0 0 435.451 4.986 50 30 IJEARN CCOc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000004113111 555963860 /nfs/dbraw/zinc/96/38/60/555963860.db2.gz VVPIDPIALFCRRH-ZVHZXABRSA-N 0 0 431.452 4.895 50 30 IJEARN COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004794454 556012227 /nfs/dbraw/zinc/01/22/27/556012227.db2.gz BOTJZOSDQPNEBD-NRFANRHFSA-N 0 0 436.552 4.979 50 30 IJEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 ZINC000006142140 556077480 /nfs/dbraw/zinc/07/74/80/556077480.db2.gz PXJIUJKEPVTHJV-AFEQLLIESA-N 0 0 439.924 4.773 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000006444464 556087851 /nfs/dbraw/zinc/08/78/51/556087851.db2.gz LKNLELVWOCRJGX-DEOSSOPVSA-N 0 0 432.520 4.619 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000002895340 556149516 /nfs/dbraw/zinc/14/95/16/556149516.db2.gz FEDLEKBKSTYWNV-QGOAFFKASA-N 0 0 427.547 4.961 50 30 IJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 ZINC000008438104 556174361 /nfs/dbraw/zinc/17/43/61/556174361.db2.gz NWKVQUNSCOJKJS-ZSICUCBDSA-N 0 0 440.521 4.592 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000008653973 556196849 /nfs/dbraw/zinc/19/68/49/556196849.db2.gz PCHDSCMEMKJBPF-IERDGZPVSA-N 0 0 443.590 4.751 50 30 IJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)n1 ZINC000008715687 556201969 /nfs/dbraw/zinc/20/19/69/556201969.db2.gz YFLOECUSBMTBMW-HXUWFJFHSA-N 0 0 449.304 4.935 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 ZINC000008775548 556214067 /nfs/dbraw/zinc/21/40/67/556214067.db2.gz GWOPOSWMHUUUJM-HSZRJFAPSA-N 0 0 426.472 4.890 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008857867 556227766 /nfs/dbraw/zinc/22/77/66/556227766.db2.gz IQCCCFQHUWHCCL-DEOSSOPVSA-N 0 0 442.515 4.957 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009069143 556245140 /nfs/dbraw/zinc/24/51/40/556245140.db2.gz RWPPJAOABDQUQI-QFIPXVFZSA-N 0 0 448.906 4.831 50 30 IJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009184894 556250245 /nfs/dbraw/zinc/25/02/45/556250245.db2.gz VFHSFSHCDXNRSS-XMMPIXPASA-N 0 0 442.515 4.956 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009241469 556266664 /nfs/dbraw/zinc/26/66/64/556266664.db2.gz MSVPYESUPQLJIJ-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009272026 556271038 /nfs/dbraw/zinc/27/10/38/556271038.db2.gz FKTNMFHEMDFFTK-QFIPXVFZSA-N 0 0 437.536 4.526 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009271999 556271115 /nfs/dbraw/zinc/27/11/15/556271115.db2.gz ZVLPQTMUGYYSBC-DEOSSOPVSA-N 0 0 442.515 4.740 50 30 IJEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000009360366 556285779 /nfs/dbraw/zinc/28/57/79/556285779.db2.gz SPYOILOBRATIJX-DEOSSOPVSA-N 0 0 442.515 4.895 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000009454438 556292816 /nfs/dbraw/zinc/29/28/16/556292816.db2.gz OWJNJDNSZDZKDL-QMHKHESXSA-N 0 0 445.540 4.893 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)c1 ZINC000009559987 556299129 /nfs/dbraw/zinc/29/91/29/556299129.db2.gz SOUSILJDXCIZMZ-IUODEOHRSA-N 0 0 429.875 4.501 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000013756651 556300813 /nfs/dbraw/zinc/30/08/13/556300813.db2.gz HYVRIWOLXQVFBB-XNQWGTPPSA-N 0 0 445.614 4.674 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F ZINC000009601457 556302479 /nfs/dbraw/zinc/30/24/79/556302479.db2.gz KRWFRZGBBWOABU-UOODYVSWSA-N 0 0 441.528 4.761 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009850941 556314281 /nfs/dbraw/zinc/31/42/81/556314281.db2.gz BZDAXNYSRSFCJQ-YUCJCZDXSA-N 0 0 426.300 4.723 50 30 IJEARN CCOc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000009971065 556319226 /nfs/dbraw/zinc/31/92/26/556319226.db2.gz GHYLIYFCPDCIKN-OAQYLSRUSA-N 0 0 445.519 4.883 50 30 IJEARN Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000013914149 556331868 /nfs/dbraw/zinc/33/18/68/556331868.db2.gz DPDUTCHFQRBMGK-PXLXIMEGSA-N 0 0 443.528 4.904 50 30 IJEARN O=S(=O)(N/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1)c1ccc(F)cc1 ZINC000032577641 556404780 /nfs/dbraw/zinc/40/47/80/556404780.db2.gz GBRUSPFOTSGINP-MSXFZWOLSA-N 0 0 436.867 4.510 50 30 IJEARN CC1CCC(Nc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032828942 556413511 /nfs/dbraw/zinc/41/35/11/556413511.db2.gz IRBADFLQFJMLAL-AEJJIKPWSA-N 0 0 438.528 4.798 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2OC)c1C ZINC000032971692 556589539 /nfs/dbraw/zinc/58/95/39/556589539.db2.gz LLPROIQPPRFMNB-UHFFFAOYSA-N 0 0 439.947 4.580 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cccc(SC)c2)c1C ZINC000032972101 556589835 /nfs/dbraw/zinc/58/98/35/556589835.db2.gz NXMSAGAFJLFCNV-UHFFFAOYSA-N 0 0 439.560 4.779 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCc1c(C)nn(CC)c1C ZINC000032971867 556590320 /nfs/dbraw/zinc/59/03/20/556590320.db2.gz VWFWCTYSGRGPAR-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972323 556590755 /nfs/dbraw/zinc/59/07/55/556590755.db2.gz DKVLYRZJBLBGKR-UHFFFAOYSA-N 0 0 447.583 4.741 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(C)cc2)c1C ZINC000032973258 556593654 /nfs/dbraw/zinc/59/36/54/556593654.db2.gz ULDXIOMFNRNRGS-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2cc(C)cc(C)c2)c1C ZINC000032973379 556594124 /nfs/dbraw/zinc/59/41/24/556594124.db2.gz MTLMQOORLHGHOA-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2cccc(C)c2C)c1C ZINC000032973392 556594141 /nfs/dbraw/zinc/59/41/41/556594141.db2.gz HXPBVWRTCBHVON-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032973375 556594158 /nfs/dbraw/zinc/59/41/58/556594158.db2.gz YFDFOVGGXQJQRK-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000016346069 556601385 /nfs/dbraw/zinc/60/13/85/556601385.db2.gz MOWLBZJXVSWUIR-INIZCTEOSA-N 0 0 427.957 4.902 50 30 IJEARN COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4c(C)cc(C)cc4C)c3C2)cc1OC ZINC000032985469 556605073 /nfs/dbraw/zinc/60/50/73/556605073.db2.gz ZHDRHKAXXHFFGT-LJQANCHMSA-N 0 0 442.515 4.564 50 30 IJEARN O=C1/C(=N\NC(=S)Nc2ccccc2F)c2ccccc2N1Cc1ccc(Cl)cc1 ZINC000100554959 556619173 /nfs/dbraw/zinc/61/91/73/556619173.db2.gz KTSOJEIKIFCTDA-QOMWVZHYSA-N 0 0 438.915 4.717 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016732564 556631947 /nfs/dbraw/zinc/63/19/47/556631947.db2.gz LTHVIFUSCGDDBX-QFIPXVFZSA-N 0 0 433.435 4.762 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000016742388 556636286 /nfs/dbraw/zinc/63/62/86/556636286.db2.gz KZBMBBINTITJFM-DEOSSOPVSA-N 0 0 446.547 4.862 50 30 IJEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O)c1ccccc1 ZINC000011869172 556667807 /nfs/dbraw/zinc/66/78/07/556667807.db2.gz FQECQSFSLPSTOO-GJFKPFFXSA-N 0 0 430.456 4.995 50 30 biogenic IJEARN N#Cc1ccc(CN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC(F)(F)F)cc1 ZINC000032935369 556678003 /nfs/dbraw/zinc/67/80/03/556678003.db2.gz YCLNUOVNOMYWSH-UHFFFAOYSA-N 0 0 444.486 4.705 50 30 IJEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641561 556705132 /nfs/dbraw/zinc/70/51/32/556705132.db2.gz GSFFRALGTHMSLX-UHFFFAOYSA-N 0 0 444.472 4.601 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 ZINC000206589530 556767713 /nfs/dbraw/zinc/76/77/13/556767713.db2.gz VUKCCFWUEPCRKK-AOMKIAJQSA-N 0 0 432.875 4.816 50 30 IJEARN COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019535478 556793962 /nfs/dbraw/zinc/79/39/62/556793962.db2.gz RSVXXSFYCPLCLZ-QFIPXVFZSA-N 0 0 437.536 4.563 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019644598 556839227 /nfs/dbraw/zinc/83/92/27/556839227.db2.gz YNPLALOYFKNWLX-NTKDMRAZSA-N 0 0 446.503 4.908 50 30 IJEARN O=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000019848304 556930073 /nfs/dbraw/zinc/93/00/73/556930073.db2.gz GJTCXGJKOOIOJG-UHFFFAOYSA-N 0 0 447.354 4.690 50 30 IJEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000098004629 557012436 /nfs/dbraw/zinc/01/24/36/557012436.db2.gz AVASKCHMCARMDV-JYRVWZFOSA-N 0 0 441.399 4.908 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046126337 557038176 /nfs/dbraw/zinc/03/81/76/557038176.db2.gz FIBIVPBSHQQODL-UHFFFAOYSA-N 0 0 426.879 4.671 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)ccc1C ZINC000046128584 557039348 /nfs/dbraw/zinc/03/93/48/557039348.db2.gz UUVLUWVOFSQROK-UHFFFAOYSA-N 0 0 449.942 4.708 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271898 557050400 /nfs/dbraw/zinc/05/04/00/557050400.db2.gz OIHCKLNHUHDFDK-UHFFFAOYSA-N 0 0 434.517 4.699 50 30 IJEARN COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)c([N+](=O)[O-])c1 ZINC000048252932 557052178 /nfs/dbraw/zinc/05/21/78/557052178.db2.gz KXGQBQGGVCALBB-JXMROGBWSA-N 0 0 434.448 4.596 50 30 IJEARN COc1cc(Br)cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)c1O ZINC000033291543 557069771 /nfs/dbraw/zinc/06/97/71/557069771.db2.gz ZORLPRJGHNJBFI-LZYBPNLTSA-N 0 0 433.327 4.672 50 30 IJEARN Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCC1=CCCCC1 ZINC000023516608 557095639 /nfs/dbraw/zinc/09/56/39/557095639.db2.gz YRKJRFHZMRTWJG-UHFFFAOYSA-N 0 0 447.535 4.887 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321111 557105721 /nfs/dbraw/zinc/10/57/21/557105721.db2.gz IFPHRLBMSAHOFG-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 ZINC000000752729 557168652 /nfs/dbraw/zinc/16/86/52/557168652.db2.gz PMFQFWYQKVUKLO-UHFFFAOYSA-N 0 0 428.579 4.975 50 30 IJEARN NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)cc1 ZINC000003183694 557193763 /nfs/dbraw/zinc/19/37/63/557193763.db2.gz UGONUCQFJDRXBF-ZMOGYAJESA-N 0 0 436.505 4.570 50 30 IJEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000000796074 557204798 /nfs/dbraw/zinc/20/47/98/557204798.db2.gz XSOITCGGBBOBMT-FQEVSTJZSA-N 0 0 446.484 4.995 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000100954743 557207294 /nfs/dbraw/zinc/20/72/94/557207294.db2.gz BPSUZESADFJBPB-NRFANRHFSA-N 0 0 447.597 4.767 50 30 IJEARN C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccccc1 ZINC000100056267 557218867 /nfs/dbraw/zinc/21/88/67/557218867.db2.gz WYDJBTQIEVTJIP-HRGDMGKESA-N 0 0 428.355 4.512 50 30 IJEARN O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000101062503 557219035 /nfs/dbraw/zinc/21/90/35/557219035.db2.gz LNGHUJPBBNLKOQ-IBOXJLQUSA-N 0 0 441.306 4.532 50 30 IJEARN O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000101062506 557219063 /nfs/dbraw/zinc/21/90/63/557219063.db2.gz LNGHUJPBBNLKOQ-UYTDBDHRSA-N 0 0 441.306 4.532 50 30 IJEARN COc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000100295357 557256759 /nfs/dbraw/zinc/25/67/59/557256759.db2.gz KAEHYEGDAYMTGL-PWKIUMOWSA-N 0 0 431.517 4.860 50 30 IJEARN COc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1O ZINC000027229129 557258797 /nfs/dbraw/zinc/25/87/97/557258797.db2.gz KKMFOHQVRHVAKE-VIZOYTHASA-N 0 0 428.819 4.965 50 30 IJEARN COc1ccc([C@@H]2c3c(=N)n(Cc4ccccc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101125117 557261013 /nfs/dbraw/zinc/26/10/13/557261013.db2.gz FAHOUHBDELQUTQ-QFIPXVFZSA-N 0 0 441.531 4.587 50 30 IJEARN C=CCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N/c1ccccc1 ZINC000101336753 557274299 /nfs/dbraw/zinc/27/42/99/557274299.db2.gz WJFKXXRJKLQRAC-GHVJWSGMSA-N 0 0 427.595 4.666 50 30 IJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 ZINC000101083704 557282551 /nfs/dbraw/zinc/28/25/51/557282551.db2.gz BSDVNNBFMCFLDZ-IQGLISFBSA-N 0 0 447.531 4.714 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCC ZINC000002850207 557312171 /nfs/dbraw/zinc/31/21/71/557312171.db2.gz XURNBSLUSXCORH-UVTDQMKNSA-N 0 0 434.311 4.819 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl ZINC000014161399 557312350 /nfs/dbraw/zinc/31/23/50/557312350.db2.gz LTLRBUNUDHUPRE-UHFFFAOYSA-N 0 0 446.919 4.642 50 30 IJEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(C)c(Cl)c1 ZINC000002860444 557313120 /nfs/dbraw/zinc/31/31/20/557313120.db2.gz USVROIWFHHTKQP-UHFFFAOYSA-N 0 0 426.973 4.810 50 30 IJEARN CC(=O)Nc1cc(F)c(S(=O)(=O)N2c3ccccc3NC(=O)C2(C)C)cc1Cl ZINC000328594067 557338644 /nfs/dbraw/zinc/33/86/44/557338644.db2.gz NKBRJEMKINIYFF-UHFFFAOYSA-N 0 0 425.869 4.663 50 30 IJEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000100165467 557340314 /nfs/dbraw/zinc/34/03/14/557340314.db2.gz AWYCDGOCNHAJFB-MFKUBSTISA-N 0 0 447.516 4.524 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102532540 557343426 /nfs/dbraw/zinc/34/34/26/557343426.db2.gz AMPUFZZAMWGBAY-AYWGPLOBSA-N 0 0 442.471 4.568 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102517633 557351098 /nfs/dbraw/zinc/35/10/98/557351098.db2.gz UBIABAWBMUVICY-VAGBDARLSA-N 0 0 425.484 4.632 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O ZINC000102522189 557352932 /nfs/dbraw/zinc/35/29/32/557352932.db2.gz SFVKVNQDHBYUPI-HOGKFDNTSA-N 0 0 449.890 4.989 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102569439 557354302 /nfs/dbraw/zinc/35/43/02/557354302.db2.gz IHUUHOKTRCGFBS-AYWGPLOBSA-N 0 0 429.472 4.639 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000102569491 557354718 /nfs/dbraw/zinc/35/47/18/557354718.db2.gz MTZCFYLGVZCCCQ-MRJHHRETSA-N 0 0 435.863 4.681 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102584758 557355855 /nfs/dbraw/zinc/35/58/55/557355855.db2.gz OOUMLGFZGTUFDQ-ZHHPLPSFSA-N 0 0 429.472 4.720 50 30 IJEARN CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000102588448 557356341 /nfs/dbraw/zinc/35/63/41/557356341.db2.gz VTHDQQFUDHAIOZ-IDTYTIONSA-N 0 0 443.575 4.728 50 30 IJEARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2Cc1ccccn1 ZINC000023458602 557359853 /nfs/dbraw/zinc/35/98/53/557359853.db2.gz ANCMAONHNKAUDK-UHFFFAOYSA-N 0 0 428.517 4.820 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102649636 557361277 /nfs/dbraw/zinc/36/12/77/557361277.db2.gz YYBVXZPROMUFEI-SRUWONCDSA-N 0 0 449.547 4.593 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439768 557403276 /nfs/dbraw/zinc/40/32/76/557403276.db2.gz YBVNZUFHNRNDAC-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102924948 557409609 /nfs/dbraw/zinc/40/96/09/557409609.db2.gz JJLLUPBOYYXTQG-VFJWVMJUSA-N 0 0 428.444 4.525 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000104116695 557450739 /nfs/dbraw/zinc/45/07/39/557450739.db2.gz RRZTXLCOJOZSNB-MOBKVPTQSA-N 0 0 449.890 4.984 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(F)cc2)C1 ZINC000044859125 557538320 /nfs/dbraw/zinc/53/83/20/557538320.db2.gz LSBPREWKPCJAIC-QFIPXVFZSA-N 0 0 430.483 4.933 50 30 IJEARN Cc1nn(-c2ccccc2)c(CSc2nnc(COc3cc(C)ccc3C)o2)c1C#N ZINC000045443259 557543560 /nfs/dbraw/zinc/54/35/60/557543560.db2.gz GFDIPSYFEARAAW-UHFFFAOYSA-N 0 0 431.521 4.924 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000002977651 557668642 /nfs/dbraw/zinc/66/86/42/557668642.db2.gz QAKYPBQKBCUSJY-KRWDZBQOSA-N 0 0 427.873 4.881 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(Br)c1)Nc1ccccc1-2 ZINC000002977505 557687110 /nfs/dbraw/zinc/68/71/10/557687110.db2.gz SUSCLTWGEXKWEZ-KRWDZBQOSA-N 0 0 443.326 4.788 50 30 IJEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCC2 ZINC000000862717 557836078 /nfs/dbraw/zinc/83/60/78/557836078.db2.gz UAGGBEBMAOOQGE-SNDHGLFQSA-N 0 0 436.536 4.895 50 30 IJEARN CCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2 ZINC000002889151 562930416 /nfs/dbraw/zinc/93/04/16/562930416.db2.gz ZDWGVIFGQNEQHR-UHFFFAOYSA-N 0 0 437.565 4.800 50 30 IJEARN Cc1cc2occ(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2cc1C ZINC000003379940 562935075 /nfs/dbraw/zinc/93/50/75/562935075.db2.gz ZWXYZZMGFFPDCZ-ZDUSSCGKSA-N 0 0 436.533 4.832 50 30 aggregator IJEARN CCc1c(C#N)c(SCCC(=O)Nc2ccc(OC)cc2)nc2c1C(=O)CC(C)(C)C2 ZINC000008441858 562949384 /nfs/dbraw/zinc/94/93/84/562949384.db2.gz AKYIWKBHPLYBCE-UHFFFAOYSA-N 0 0 437.565 4.800 50 30 IJEARN C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 ZINC000008676894 562961450 /nfs/dbraw/zinc/96/14/50/562961450.db2.gz VGXCVJYJBDMTEG-JTNHKYCSSA-N 0 0 448.543 4.625 50 30 IJEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 ZINC000009013700 562966625 /nfs/dbraw/zinc/96/66/25/562966625.db2.gz QNWQMKLDUOUMPN-JOCHJYFZSA-N 0 0 425.467 4.767 50 30 IJEARN C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 ZINC000013124789 562984831 /nfs/dbraw/zinc/98/48/31/562984831.db2.gz VGXCVJYJBDMTEG-UHIISALHSA-N 0 0 448.543 4.625 50 30 IJEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950985 568645211 /nfs/dbraw/zinc/64/52/11/568645211.db2.gz CPDAJYWNJVSGSL-QHCPKHFHSA-N 0 0 430.508 4.524 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3c(F)cccc3F)c2)C1=O ZINC000034735414 568737605 /nfs/dbraw/zinc/73/76/05/568737605.db2.gz PGNYAPBGGUALGD-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN Cc1ccc(S(=O)(=O)CC(=O)N=C2C=CC(=C3Nc4ccc(C)cc4S3)C=C2)cc1 ZINC000334158958 568751073 /nfs/dbraw/zinc/75/10/73/568751073.db2.gz KRBXKSCTEJGHQN-UHFFFAOYSA-N 0 0 436.558 4.600 50 30 IJEARN O=C1Nc2ccccc2/C1=N\c1ccccc1/N=C1/C(=O)Nc2ccc(Br)cc21 ZINC000016134052 568758500 /nfs/dbraw/zinc/75/85/00/568758500.db2.gz UYRQOSIXSKBOQF-UHFFFAOYSA-N 0 0 445.276 4.595 50 30 IJEARN C=CCn1c2ccccc2nc1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006229149 568806196 /nfs/dbraw/zinc/80/61/96/568806196.db2.gz KHQLJSWNUITOEN-UHFFFAOYSA-N 0 0 432.549 4.944 50 30 IJEARN C=CCn1c(SCc2ccccc2C(=O)NCC(C)C)nnc1-c1cccc(OC)c1 ZINC000085410489 568817818 /nfs/dbraw/zinc/81/78/18/568817818.db2.gz RCFXKAXFJSTJHY-UHFFFAOYSA-N 0 0 436.581 4.818 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009445607 568818794 /nfs/dbraw/zinc/81/87/94/568818794.db2.gz NXFWHMFESKHNHB-ZDUSSCGKSA-N 0 0 428.554 4.883 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000009498898 568818893 /nfs/dbraw/zinc/81/88/93/568818893.db2.gz FMUQBBBKZZHWHL-UHFFFAOYSA-N 0 0 428.945 4.914 50 30 IJEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3OC)nc21 ZINC000009667792 568819141 /nfs/dbraw/zinc/81/91/41/568819141.db2.gz YYZUYIGVGMTGAU-IBGZPJMESA-N 0 0 433.537 4.684 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC ZINC000006077059 568821350 /nfs/dbraw/zinc/82/13/50/568821350.db2.gz MISXHGDMBRNGFM-YWTNHNAXSA-N 0 0 428.602 4.561 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccc(C)c1 ZINC000013805431 568824328 /nfs/dbraw/zinc/82/43/28/568824328.db2.gz GPCVBKXDJKKSSP-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(F)cc1 ZINC000013726697 568824333 /nfs/dbraw/zinc/82/43/33/568824333.db2.gz JAHBBRWUFAGPPD-UHFFFAOYSA-N 0 0 442.512 4.524 50 30 IJEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc(OC)cc1 ZINC000015225644 568828293 /nfs/dbraw/zinc/82/82/93/568828293.db2.gz VWBJUOITFPOUQK-KNTRCKAVSA-N 0 0 442.515 4.579 50 30 IJEARN C=CCc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=O)NC2=O)c(OC)c1 ZINC000015800228 568828640 /nfs/dbraw/zinc/82/86/40/568828640.db2.gz GJWSDHANICWNEG-MOSHPQCFSA-N 0 0 445.924 4.859 50 30 IJEARN C=CCSc1nn(Cc2ccccc2)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 ZINC000015839544 568828743 /nfs/dbraw/zinc/82/87/43/568828743.db2.gz ACZHJTDIVSWLPE-UHFFFAOYSA-N 0 0 428.561 4.718 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 ZINC000016046227 568829145 /nfs/dbraw/zinc/82/91/45/568829145.db2.gz IVJBJDGYZNRZFL-ZDUSSCGKSA-N 0 0 448.379 4.802 50 30 IJEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC ZINC000001194613 568833103 /nfs/dbraw/zinc/83/31/03/568833103.db2.gz QNBPSCYZVKQKSE-IUXPMGMMSA-N 0 0 446.272 4.896 50 30 IJEARN CCOc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)cc2)cc1 ZINC000001101468 568833314 /nfs/dbraw/zinc/83/33/14/568833314.db2.gz FZKUROQPEBOIFY-NRFANRHFSA-N 0 0 426.607 4.652 50 30 IJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccc(Cl)cc1 ZINC000002277452 568834853 /nfs/dbraw/zinc/83/48/53/568834853.db2.gz ZXKLFLSVFVHBSR-UHFFFAOYSA-N 0 0 434.883 4.853 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1C ZINC000002229460 568834894 /nfs/dbraw/zinc/83/48/94/568834894.db2.gz RIQWHUDUBXEYLL-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(OC)cc1 ZINC000002446377 568835955 /nfs/dbraw/zinc/83/59/55/568835955.db2.gz OMZVMLGUDNLOAK-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN Cc1cc(Cn2ccc(C(F)(F)F)n2)c(C)c(-c2c(C#N)c(N)nc3c2CCCC3)c1 ZINC000016399901 568887529 /nfs/dbraw/zinc/88/75/29/568887529.db2.gz LYMNJXBYCFDXSD-UHFFFAOYSA-N 0 0 425.458 4.962 50 30 IJEARN COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)c1C#N ZINC000016448611 568903356 /nfs/dbraw/zinc/90/33/56/568903356.db2.gz XAQVICWFMMKJQL-UYAOXDASSA-N 0 0 435.574 4.502 50 30 IJEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 ZINC000001889230 568917633 /nfs/dbraw/zinc/91/76/33/568917633.db2.gz OLMZYLLGRMCDLR-DQRAZIAOSA-N 0 0 446.547 4.816 50 30 IJEARN O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000006473818 568920040 /nfs/dbraw/zinc/92/00/40/568920040.db2.gz HLFSFKDCLFFWDN-HZHRSRAPSA-N 0 0 426.440 4.713 50 30 IJEARN CSc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2Cl)nn1-c1ccccc1 ZINC000001986980 568924192 /nfs/dbraw/zinc/92/41/92/568924192.db2.gz XAUDVUICDQWLGI-UHFFFAOYSA-N 0 0 433.320 4.790 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCCCCCC2)c1 ZINC000006513607 568928458 /nfs/dbraw/zinc/92/84/58/568928458.db2.gz PXJIXJOKPKOLGV-UHFFFAOYSA-N 0 0 426.582 4.911 50 30 IJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000064473634 568930479 /nfs/dbraw/zinc/93/04/79/568930479.db2.gz JECGHMPERKUYHP-UHFFFAOYSA-N 0 0 438.890 4.763 50 30 IJEARN CCC(CC)N(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)[C@@H]1CCCc2cccnc21 ZINC000170617607 569146925 /nfs/dbraw/zinc/14/69/25/569146925.db2.gz LYKZOKDJWUQUJM-HSZRJFAPSA-N 0 0 444.583 4.640 50 30 IJEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O ZINC000002104488 569180240 /nfs/dbraw/zinc/18/02/40/569180240.db2.gz AZFPJDJXHUNLOH-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(C=NN=c2scc(-c3ccccc3)n2-c2ccc(O)cc2)cc1OC ZINC000252477872 569186041 /nfs/dbraw/zinc/18/60/41/569186041.db2.gz WVFWROJDDQXCEB-UHFFFAOYSA-N 0 0 431.517 4.863 50 30 IJEARN CCCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252598404 569193410 /nfs/dbraw/zinc/19/34/10/569193410.db2.gz CZWNWRCSTATLPF-PYYWQZPNSA-N 0 0 437.521 4.620 50 30 IJEARN CCn1c(C)cc(/C=C2/SC(=Nc3ccc(N4CCOCC4)cc3)N(CC)C2=O)c1C ZINC000252604364 569194440 /nfs/dbraw/zinc/19/44/40/569194440.db2.gz FZCBKPBZVYXVQT-KGXUUABDSA-N 0 0 438.597 4.585 50 30 IJEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)c1 ZINC000002349160 569282094 /nfs/dbraw/zinc/28/20/94/569282094.db2.gz CSRHSGOCVADJNV-LGJNPRDNSA-N 0 0 440.532 4.980 50 30 IJEARN CCOc1ccc(-c2c3c(N)c(C(=O)c4ccc(OC)cc4)sc3nc(N)c2C#N)cc1 ZINC000020079681 569289552 /nfs/dbraw/zinc/28/95/52/569289552.db2.gz FPWGQBHMOOKFRC-UHFFFAOYSA-N 0 0 444.516 4.638 50 30 IJEARN N#Cc1c(N)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2nc3ccccc3nc12 ZINC000002411693 569300939 /nfs/dbraw/zinc/30/09/39/569300939.db2.gz JDZIECPOIFZLRM-UHFFFAOYSA-N 0 0 438.878 4.933 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1O ZINC000002452936 569305273 /nfs/dbraw/zinc/30/52/73/569305273.db2.gz KKMFOHQVRHVAKE-CHHVJCJISA-N 0 0 428.819 4.965 50 30 IJEARN Cc1csc(C(C)(C)NC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n1 ZINC000328591475 569316967 /nfs/dbraw/zinc/31/69/67/569316967.db2.gz IGASIVCKWWEXOO-UHFFFAOYSA-N 0 0 437.631 4.554 50 30 IJEARN Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cnc4c(Br)cccn34)C2)cc1 ZINC000328591742 569317047 /nfs/dbraw/zinc/31/70/47/569317047.db2.gz DEBSGRBRPFFUCX-MRXNPFEDSA-N 0 0 441.329 4.546 50 30 IJEARN CC(=O)N1CCc2cc(C(=O)Nc3cc(C)c(F)cc3C(=O)NCC(F)(F)F)ccc21 ZINC000328594106 569317550 /nfs/dbraw/zinc/31/75/50/569317550.db2.gz QAFRGYNDVNJTSN-UHFFFAOYSA-N 0 0 437.393 4.546 50 30 IJEARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F ZINC000078953578 569320437 /nfs/dbraw/zinc/32/04/37/569320437.db2.gz XBMDTMWNTCHWCI-AWEZNQCLSA-N 0 0 443.321 4.931 50 30 IJEARN CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@H](C#N)c1cccc2ccccc21 ZINC000078968543 569320834 /nfs/dbraw/zinc/32/08/34/569320834.db2.gz RBCIBZSTENLMHZ-LJQANCHMSA-N 0 0 446.557 4.876 50 30 IJEARN C=CCN(Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000079016426 569322097 /nfs/dbraw/zinc/32/20/97/569322097.db2.gz CJFPCTFLTGEUGA-QGZVFWFLSA-N 0 0 432.998 4.792 50 30 IJEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2c1-c1ccccc1 ZINC000019804946 569329817 /nfs/dbraw/zinc/32/98/17/569329817.db2.gz YNIRBVKKTBBNDV-UHFFFAOYSA-N 0 0 449.333 4.993 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1Cl ZINC000019940046 569332181 /nfs/dbraw/zinc/33/21/81/569332181.db2.gz HIUQWHIRLRMRKH-UHFFFAOYSA-N 0 0 434.908 4.563 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCOCC1 ZINC000020410656 569364069 /nfs/dbraw/zinc/36/40/69/569364069.db2.gz NEHOOTOVVLNUDJ-CMNQHTDYSA-N 0 0 429.601 4.996 50 30 biogenic IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)C1=O)cn2C ZINC000028182427 569408627 /nfs/dbraw/zinc/40/86/27/569408627.db2.gz NGWANGCPNJXOSG-VJLQILQTSA-N 0 0 432.520 4.883 50 30 IJEARN CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182730 569408774 /nfs/dbraw/zinc/40/87/74/569408774.db2.gz OFXZGFNLUWJCKP-KSEXSDGBSA-N 0 0 449.503 4.925 50 30 IJEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc2c(c1)OCO2 ZINC000215721768 569414140 /nfs/dbraw/zinc/41/41/40/569414140.db2.gz LRSSOWFDSAKNSQ-BHGWPJFGSA-N 0 0 425.897 4.945 50 30 IJEARN CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C ZINC000002660335 569416007 /nfs/dbraw/zinc/41/60/07/569416007.db2.gz GIYUFQNKTRCNPK-UHFFFAOYSA-N 0 0 432.501 4.897 50 30 IJEARN CC[C@H](OC(=O)c1cc(C)nc2ccccc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002751072 569420107 /nfs/dbraw/zinc/42/01/07/569420107.db2.gz HGPRNFBNAPJCJY-FQEVSTJZSA-N 0 0 433.533 4.929 50 30 IJEARN Cc1nn(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br ZINC000002791648 569421795 /nfs/dbraw/zinc/42/17/95/569421795.db2.gz GSNDHOOAWHISHV-GFCCVEGCSA-N 0 0 435.391 4.677 50 30 IJEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2ccc(OC)cc2)s1 ZINC000002807816 569422796 /nfs/dbraw/zinc/42/27/96/569422796.db2.gz ZSBPSDJAKHULPA-INIZCTEOSA-N 0 0 434.443 4.625 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OCC ZINC000002850206 569423362 /nfs/dbraw/zinc/42/33/62/569423362.db2.gz XURNBSLUSXCORH-GXDHUFHOSA-N 0 0 434.311 4.819 50 30 IJEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000002911423 569424945 /nfs/dbraw/zinc/42/49/45/569424945.db2.gz MRKZZXOKXWTRDG-UHFFFAOYSA-N 0 0 431.565 4.884 50 30 IJEARN N#Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000003027524 569435844 /nfs/dbraw/zinc/43/58/44/569435844.db2.gz PMYBWSVKMBIJIT-SFHVURJKSA-N 0 0 442.799 4.966 50 30 IJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000003041317 569438418 /nfs/dbraw/zinc/43/84/18/569438418.db2.gz GHIAACWONQLAJN-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(C)cc3)C2=O)c1 ZINC000003041242 569438445 /nfs/dbraw/zinc/43/84/45/569438445.db2.gz QIWVGHTZZSHLBC-ROMGYVFFSA-N 0 0 446.601 4.954 50 30 IJEARN O=C(Nc1c(Cl)nc(-c2ccccc2)nc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003194846 569441580 /nfs/dbraw/zinc/44/15/80/569441580.db2.gz HEKKRKVYEHJTPD-UHFFFAOYSA-N 0 0 434.195 4.903 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2)ccc1Cl ZINC000003278963 569443789 /nfs/dbraw/zinc/44/37/89/569443789.db2.gz PLHYGVZNWFSUFS-UHFFFAOYSA-N 0 0 427.909 4.941 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000003611461 569454986 /nfs/dbraw/zinc/45/49/86/569454986.db2.gz WFFBIZGXFJEVFT-UHFFFAOYSA-N 0 0 434.517 4.523 50 30 IJEARN N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000606422460 569457218 /nfs/dbraw/zinc/45/72/18/569457218.db2.gz LVIMVHQCQPWQPU-NOUTYMABSA-N 0 0 434.927 4.855 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000004019664 569458191 /nfs/dbraw/zinc/45/81/91/569458191.db2.gz AXGIAISOBCDDTP-HSZRJFAPSA-N 0 0 441.487 4.606 50 30 IJEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066360 569458554 /nfs/dbraw/zinc/45/85/54/569458554.db2.gz MGDSGMHOJTXJSL-QHCPKHFHSA-N 0 0 441.568 4.659 50 30 IJEARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1 ZINC000059121875 569459150 /nfs/dbraw/zinc/45/91/50/569459150.db2.gz ALRKOKZDWPDCCE-MRXNPFEDSA-N 0 0 441.457 4.506 50 30 IJEARN C=CCN1c2ccc(Cl)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)C1=O ZINC000032097434 569459974 /nfs/dbraw/zinc/45/99/74/569459974.db2.gz DROAATOJVZSSSD-DEOSSOPVSA-N 0 0 432.911 4.953 50 30 IJEARN COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000008722257 569471859 /nfs/dbraw/zinc/47/18/59/569471859.db2.gz CDOYPICALNIGSO-TZIVZOBOSA-N 0 0 432.929 4.608 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 ZINC000008818447 569477025 /nfs/dbraw/zinc/47/70/25/569477025.db2.gz BNUZRTVHUPGOQZ-CCVNUDIWSA-N 0 0 438.466 4.749 50 30 IJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 ZINC000008846235 569479097 /nfs/dbraw/zinc/47/90/97/569479097.db2.gz MVWVQCDGKPJLDQ-DEOSSOPVSA-N 0 0 438.483 4.807 50 30 IJEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008872304 569480950 /nfs/dbraw/zinc/48/09/50/569480950.db2.gz PDDAQUCRDFXANJ-HZHRSRAPSA-N 0 0 426.440 4.713 50 30 IJEARN Cc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4cccnc4C=C[C@H]3C2(C#N)C#N)c(C)c1 ZINC000008926015 569487158 /nfs/dbraw/zinc/48/71/58/569487158.db2.gz WKIDODGXOYHSOE-KKUQBAQOSA-N 0 0 430.511 4.983 50 30 IJEARN C=CCN1c2ccc(NC(=O)c3ccc(Br)cc3)cc2OCC(C)(C)C1=O ZINC000008958771 569490249 /nfs/dbraw/zinc/49/02/49/569490249.db2.gz TXMUPUWFOPNKPB-UHFFFAOYSA-N 0 0 429.314 4.639 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000008996188 569495818 /nfs/dbraw/zinc/49/58/18/569495818.db2.gz BEJXUGZULJOSMG-FQEVSTJZSA-N 0 0 449.532 4.725 50 30 IJEARN CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000009013956 569496663 /nfs/dbraw/zinc/49/66/63/569496663.db2.gz KRNNLBUAWYIMTQ-LXYRJJAWSA-N 0 0 428.489 4.758 50 30 IJEARN N#CCn1c(CN[C@@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O ZINC000009170658 569509338 /nfs/dbraw/zinc/50/93/38/569509338.db2.gz MZDNFIJCYVMFDF-OAQYLSRUSA-N 0 0 426.545 4.816 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009178645 569509806 /nfs/dbraw/zinc/50/98/06/569509806.db2.gz BUDKYOPGRNCNPU-FQEVSTJZSA-N 0 0 446.484 4.989 50 30 IJEARN C=CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009284010 569518989 /nfs/dbraw/zinc/51/89/89/569518989.db2.gz KEPWRXAMMHBKFR-UHFFFAOYSA-N 0 0 426.611 4.899 50 30 IJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2c(C)cccc2C)s1 ZINC000009284678 569519144 /nfs/dbraw/zinc/51/91/44/569519144.db2.gz ASLLPIJTSCEXDE-UHFFFAOYSA-N 0 0 445.595 4.883 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009320281 569522579 /nfs/dbraw/zinc/52/25/79/569522579.db2.gz JAFGIOLRCVIFAP-LHSJRXKWSA-N 0 0 446.528 4.812 50 30 IJEARN COc1ccc2[nH]c3c(ncn(/N=C/c4cn(Cc5ccccc5)c5ccccc45)c3=O)c2c1 ZINC000009327515 569522766 /nfs/dbraw/zinc/52/27/66/569522766.db2.gz GEQXUGHAQZELPP-IPPBACCNSA-N 0 0 447.498 4.772 50 30 IJEARN CCOC(=O)c1ccc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000009374536 569527103 /nfs/dbraw/zinc/52/71/03/569527103.db2.gz OHQUJYRJKMUZLW-NRFANRHFSA-N 0 0 427.500 4.801 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000009379810 569527844 /nfs/dbraw/zinc/52/78/44/569527844.db2.gz ADXQNBFVWFBMMT-QFIPXVFZSA-N 0 0 430.435 4.567 50 30 IJEARN C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2C1 ZINC000009384080 569528370 /nfs/dbraw/zinc/52/83/70/569528370.db2.gz ASASBPLVONJLDQ-AWEZNQCLSA-N 0 0 433.895 4.680 50 30 IJEARN Cc1c(C#N)c(NC(=O)c2cc(=O)c3ccccc3o2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390689 569528748 /nfs/dbraw/zinc/52/87/48/569528748.db2.gz WTENBLDTYZCOHH-UHFFFAOYSA-N 0 0 444.468 4.606 50 30 IJEARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1OCc1ccccc1 ZINC000009425358 569533225 /nfs/dbraw/zinc/53/32/25/569533225.db2.gz YBCQWQARXGKZKN-DEOSSOPVSA-N 0 0 428.488 4.785 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009437151 569534955 /nfs/dbraw/zinc/53/49/55/569534955.db2.gz GMGWTCVGYGFDAK-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)c1 ZINC000009461777 569537157 /nfs/dbraw/zinc/53/71/57/569537157.db2.gz ODYFPLWTGGXOIO-HXUWFJFHSA-N 0 0 446.484 4.989 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1 ZINC000009472444 569538960 /nfs/dbraw/zinc/53/89/60/569538960.db2.gz ZCSDGEAQFPRBCW-JOCHJYFZSA-N 0 0 433.435 4.762 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N/c1ccc(F)cc1 ZINC000009601438 569551578 /nfs/dbraw/zinc/55/15/78/569551578.db2.gz BJXSASCEYKRPRS-UAPGPWSHSA-N 0 0 441.528 4.761 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000009612889 569552963 /nfs/dbraw/zinc/55/29/63/569552963.db2.gz RQPIDVMMBMEIPJ-FRQCXROJSA-N 0 0 449.020 4.730 50 30 IJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nc3ccccc3n2C)c1C#N ZINC000009641315 569555612 /nfs/dbraw/zinc/55/56/12/569555612.db2.gz OAODMJIBJNUSCM-UHFFFAOYSA-N 0 0 435.578 4.704 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 ZINC000009664554 569557420 /nfs/dbraw/zinc/55/74/20/569557420.db2.gz SOOZONXOCKTUER-UHFFFAOYSA-N 0 0 449.923 4.842 50 30 IJEARN Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 ZINC000009668011 569557900 /nfs/dbraw/zinc/55/79/00/569557900.db2.gz ZDFYPXRYCQVRCP-UHFFFAOYSA-N 0 0 449.319 4.866 50 30 IJEARN Cc1cc(Br)c(O)c(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009720935 569563300 /nfs/dbraw/zinc/56/33/00/569563300.db2.gz MISSAAPPMRTVHI-LSFURLLWSA-N 0 0 446.223 4.921 50 30 IJEARN COc1ccc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(C)c4)nn32)c1 ZINC000009731746 569564697 /nfs/dbraw/zinc/56/46/97/569564697.db2.gz VZTVIYVVBKEJRR-HSZRJFAPSA-N 0 0 444.535 4.929 50 30 IJEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(-c2ccccc2)c1 ZINC000009777896 569567200 /nfs/dbraw/zinc/56/72/00/569567200.db2.gz XNMFRMSHTUOKDR-QGZVFWFLSA-N 0 0 433.581 4.533 50 30 IJEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1ccc(Br)cc1 ZINC000009793737 569568352 /nfs/dbraw/zinc/56/83/52/569568352.db2.gz XIBNMZUDEUIEBS-UHFFFAOYSA-N 0 0 434.315 4.566 50 30 IJEARN CCCCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000009856527 569571622 /nfs/dbraw/zinc/57/16/22/569571622.db2.gz ZKCJADNNKDGEPS-KRWDZBQOSA-N 0 0 433.375 4.955 50 30 IJEARN Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 ZINC000009891871 569572969 /nfs/dbraw/zinc/57/29/69/569572969.db2.gz AJGUWGUCEAZLBT-UHFFFAOYSA-N 0 0 425.517 4.898 50 30 IJEARN C=CCN(C(=O)CSc1nnc(C2CC2)n1CC)c1nc(-c2ccccc2)cs1 ZINC000009949127 569574199 /nfs/dbraw/zinc/57/41/99/569574199.db2.gz WVGBEMJLRDLTNE-UHFFFAOYSA-N 0 0 425.583 4.610 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1C#N ZINC000010224556 569579231 /nfs/dbraw/zinc/57/92/31/569579231.db2.gz GNEZADDQTJVYTH-UHFFFAOYSA-N 0 0 437.521 4.510 50 30 IJEARN C=C1C(=O)c2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C(=O)C1C ZINC000000632375 193864387 /nfs/dbraw/zinc/86/43/87/193864387.db2.gz LPLVIXJGZXJADR-UHFFFAOYSA-N 0 0 426.424 4.840 50 30 IJEARN C=C(Br)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@H]1CCCO1 ZINC000058391292 518584434 /nfs/dbraw/zinc/58/44/34/518584434.db2.gz SMMYHQWTOGOEDR-GFCCVEGCSA-N 0 0 429.405 4.509 50 30 IJEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000035895308 518592647 /nfs/dbraw/zinc/59/26/47/518592647.db2.gz MSPDTUAHYIXVPH-BHIFYINESA-N 0 0 426.476 4.737 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000012894344 518614979 /nfs/dbraw/zinc/61/49/79/518614979.db2.gz GTEWXHDHZCQKGI-QGZVFWFLSA-N 0 0 444.531 4.828 50 30 biogenic IJEARN C=C(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O ZINC000009085962 518640028 /nfs/dbraw/zinc/64/00/28/518640028.db2.gz NVRYPUNIDXSDSX-UHFFFAOYSA-N 0 0 429.339 4.710 50 30 IJEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccccc2F)n1C ZINC000012205850 518653246 /nfs/dbraw/zinc/65/32/46/518653246.db2.gz QUJJFMKEWWASEX-GOSISDBHSA-N 0 0 430.936 4.513 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C(C)C ZINC000036116029 518754309 /nfs/dbraw/zinc/75/43/09/518754309.db2.gz DBFHUGURJJEPHO-HXUWFJFHSA-N 0 0 447.000 4.577 50 30 IJEARN C=CCN(CC(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000012763188 518755938 /nfs/dbraw/zinc/75/59/38/518755938.db2.gz FCRMHMWEIUMEGD-UHFFFAOYSA-N 0 0 444.597 4.757 50 30 IJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1 ZINC000012690810 518823018 /nfs/dbraw/zinc/82/30/18/518823018.db2.gz FOZHUAGFKBDRPV-UHFFFAOYSA-N 0 0 437.517 4.604 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2OC)SC1=S ZINC000015857144 518834126 /nfs/dbraw/zinc/83/41/26/518834126.db2.gz DOFPKYRAJMKNTH-LTGZKZEYSA-N 0 0 441.574 4.930 50 30 IJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(OC)cc2)C(=O)c2cccc(F)c2)cc1 ZINC000037555998 518901524 /nfs/dbraw/zinc/90/15/24/518901524.db2.gz CQBCSSIVEGOVQS-UHFFFAOYSA-N 0 0 432.495 4.526 50 30 IJEARN CC(C)(C)c1cc(CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc(C(C)(C)C)c1O ZINC000022095067 518996131 /nfs/dbraw/zinc/99/61/31/518996131.db2.gz CWXFOPGQRRDQPJ-UHFFFAOYSA-N 0 0 448.611 4.535 50 30 IJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1OC ZINC000020892441 519044808 /nfs/dbraw/zinc/04/48/08/519044808.db2.gz KCGYKIWGJIMDQQ-QHCPKHFHSA-N 0 0 435.549 4.837 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OCC ZINC000021725608 519045452 /nfs/dbraw/zinc/04/54/52/519045452.db2.gz YOBVABCLCUHUJH-INIZCTEOSA-N 0 0 446.532 4.920 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 ZINC000008846240 519060691 /nfs/dbraw/zinc/06/06/91/519060691.db2.gz QVPJNHWDVQYQKZ-XMMPIXPASA-N 0 0 438.483 4.807 50 30 IJEARN C=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccccc3)CC1)n2C/C=C\C ZINC000035927729 519064368 /nfs/dbraw/zinc/06/43/68/519064368.db2.gz QWNWZRCWUJTOAC-HYXAFXHYSA-N 0 0 429.564 4.740 50 30 IJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCCCC3 ZINC000002280158 519092503 /nfs/dbraw/zinc/09/25/03/519092503.db2.gz QSWYQIKLDZVYGI-UHFFFAOYSA-N 0 0 438.578 4.651 50 30 IJEARN C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)c(OC)c1 ZINC000012285232 519136971 /nfs/dbraw/zinc/13/69/71/519136971.db2.gz SPBUDTKIXORSDK-MOSHPQCFSA-N 0 0 444.940 4.674 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C ZINC000012979594 519170817 /nfs/dbraw/zinc/17/08/17/519170817.db2.gz HFIJVMVNTYRAMQ-UHFFFAOYSA-N 0 0 428.867 4.981 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(Cl)cc1 ZINC000002453903 519212987 /nfs/dbraw/zinc/21/29/87/519212987.db2.gz CYGPQXBZOZCVFY-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O ZINC000012786617 519250252 /nfs/dbraw/zinc/25/02/52/519250252.db2.gz SNGXGZGNSCVOBX-BBRMVZONSA-N 0 0 439.606 4.719 50 30 IJEARN C=CCn1cnnc1SCC(=O)N(Cc1ccccc1)c1nc2c(cccc2C)s1 ZINC000012924165 519285023 /nfs/dbraw/zinc/28/50/23/519285023.db2.gz ZAEZRARKPLRTAB-UHFFFAOYSA-N 0 0 435.578 4.708 50 30 IJEARN CC(=O)N[C@H]1C(=O)N2c3ccccc3SC2=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000013126382 519699745 /nfs/dbraw/zinc/69/97/45/519699745.db2.gz XWUUMCVGQNXEJZ-JTHBVZDNSA-N 0 0 440.524 4.522 50 30 IJEARN CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(c2ccccc2)CC1 ZINC000002259325 519750927 /nfs/dbraw/zinc/75/09/27/519750927.db2.gz CKQNAVJRSUFNJQ-NRFANRHFSA-N 0 0 428.536 4.820 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CCCC1=O)N2 ZINC000016361221 519788553 /nfs/dbraw/zinc/78/85/53/519788553.db2.gz RMARYIIBGGLATP-HNNXBMFYSA-N 0 0 435.471 4.854 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002926833 519974239 /nfs/dbraw/zinc/97/42/39/519974239.db2.gz DCXZUZIXFBQATC-CJFMBICVSA-N 0 0 449.522 4.767 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102495496 520319202 /nfs/dbraw/zinc/31/92/02/520319202.db2.gz YIAZBYHMCITRBZ-AYWGPLOBSA-N 0 0 446.478 4.631 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036258090 520533869 /nfs/dbraw/zinc/53/38/69/520533869.db2.gz NRUOUHVOMVPMOP-CPNJWEJPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036258191 520536845 /nfs/dbraw/zinc/53/68/45/520536845.db2.gz FPNXBGANGRWCDQ-GZTJUZNOSA-N 0 0 445.924 4.901 50 30 IJEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020648120 520741830 /nfs/dbraw/zinc/74/18/30/520741830.db2.gz JGPLJNQJINRBGQ-ODLFYWEKSA-N 0 0 432.314 4.621 50 30 IJEARN CCOc1ccc(-n2c(Sc3ccc(C#N)cn3)nc3sc4c(c3c2=O)CCC4)cc1 ZINC000012737243 520836557 /nfs/dbraw/zinc/83/65/57/520836557.db2.gz XZQOZYHYNGMBDO-UHFFFAOYSA-N 0 0 446.557 4.752 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1c(F)cccc1Cl ZINC000097104962 521091406 /nfs/dbraw/zinc/09/14/06/521091406.db2.gz LQRCVQKNSGTJBC-ZHRRBRCNSA-N 0 0 432.875 4.816 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009007969 521235427 /nfs/dbraw/zinc/23/54/27/521235427.db2.gz NGDSQMQFVJFQCD-HSZRJFAPSA-N 0 0 428.488 4.567 50 30 IJEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(C)cc1 ZINC000012410979 521311560 /nfs/dbraw/zinc/31/15/60/521311560.db2.gz BPNOZMNCOADUJD-DHRITJCHSA-N 0 0 434.565 4.994 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 ZINC000101514664 521462232 /nfs/dbraw/zinc/46/22/32/521462232.db2.gz NWKVQUNSCOJKJS-TWGQILOBSA-N 0 0 440.521 4.592 50 30 IJEARN CCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(C#N)c1 ZINC000035766210 521533138 /nfs/dbraw/zinc/53/31/38/521533138.db2.gz FUCSXQZXUHSUBJ-UHFFFAOYSA-N 0 0 444.535 4.667 50 30 IJEARN CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1cccc(C#N)c1 ZINC000012764314 521609661 /nfs/dbraw/zinc/60/96/61/521609661.db2.gz SLCKYIHQNPZHRH-UHFFFAOYSA-N 0 0 436.489 4.733 50 30 IJEARN CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000020607349 521615571 /nfs/dbraw/zinc/61/55/71/521615571.db2.gz RHQZSDFPRCLYEI-UHFFFAOYSA-N 0 0 442.488 4.780 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2OC)c(C)n1 ZINC000032972962 521650057 /nfs/dbraw/zinc/65/00/57/521650057.db2.gz RSCHHFKRCAMDNQ-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1cc(-c2c3c(C)nn(-c4ccc(Cl)cc4)c3nc(N)c2C#N)cc(OC)c1OC ZINC000020517914 521893725 /nfs/dbraw/zinc/89/37/25/521893725.db2.gz IONWNLFRKFZQKR-UHFFFAOYSA-N 0 0 449.898 4.529 50 30 IJEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013038385 521941529 /nfs/dbraw/zinc/94/15/29/521941529.db2.gz JICZPLVHNBKPQY-BJMVGYQFSA-N 0 0 445.471 4.646 50 30 IJEARN COc1cc(C=C2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)ccc1OCC#N ZINC000020987313 521976577 /nfs/dbraw/zinc/97/65/77/521976577.db2.gz ZIKPFVMAAKLKOE-YVLHZVERSA-N 0 0 433.411 4.699 50 30 IJEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008990471 522169419 /nfs/dbraw/zinc/16/94/19/522169419.db2.gz JGMPWZVKYWJRFY-WZONZLPQSA-N 0 0 444.487 4.736 50 30 IJEARN CCc1nnc(/N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)s1 ZINC000008434779 522721716 /nfs/dbraw/zinc/72/17/16/522721716.db2.gz ASPRAROVLNWSIJ-WWHMVCCTSA-N 0 0 435.578 4.975 50 30 IJEARN COc1cc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000021660397 522837107 /nfs/dbraw/zinc/83/71/07/522837107.db2.gz SVGYHWGMEHXASE-GYCJOSAFSA-N 0 0 446.503 4.967 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cscc1C#Cc1ccccc1 ZINC000001032525 522878809 /nfs/dbraw/zinc/87/88/09/522878809.db2.gz YNLJBVFASBETLZ-QHCPKHFHSA-N 0 0 431.557 4.925 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000013464964 522878908 /nfs/dbraw/zinc/87/89/08/522878908.db2.gz HTRITZQUAKWOAU-HSZRJFAPSA-N 0 0 441.524 4.916 50 30 IJEARN COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)O/N=C(/C)SC)n1 ZINC000000988277 522888288 /nfs/dbraw/zinc/88/82/88/522888288.db2.gz FHHKRHLDMXMJKA-QFEZKATASA-N 0 0 439.493 4.806 50 30 IJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257487 522895640 /nfs/dbraw/zinc/89/56/40/522895640.db2.gz URBJGOVHMKKZLF-CXUHLZMHSA-N 0 0 449.406 4.588 50 30 IJEARN COc1cc([C@H](C#N)NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000060342041 522937515 /nfs/dbraw/zinc/93/75/15/522937515.db2.gz ZQMQMYJIOUTKKX-SJORKVTESA-N 0 0 442.581 4.920 50 30 IJEARN COc1cc([C@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000060342042 522938359 /nfs/dbraw/zinc/93/83/59/522938359.db2.gz ZQMQMYJIOUTKKX-IRXDYDNUSA-N 0 0 442.581 4.920 50 30 IJEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N=NCc3cccnc3)n2)cc1OC ZINC000016671451 523081273 /nfs/dbraw/zinc/08/12/73/523081273.db2.gz NAQFQEFSTWEVRS-JVWAILMASA-N 0 0 425.492 4.977 50 30 IJEARN CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000051366883 523420996 /nfs/dbraw/zinc/42/09/96/523420996.db2.gz KNFQPRXODUIEKE-SGHGKNEPSA-N 0 0 434.334 4.832 50 30 IJEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000018230063 523468614 /nfs/dbraw/zinc/46/86/14/523468614.db2.gz AUQLFDJUAJZFGP-MCMRFMRISA-N 0 0 445.544 4.856 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 ZINC000001413524 523562551 /nfs/dbraw/zinc/56/25/51/523562551.db2.gz RLUVGKLXXLGUCE-QHCPKHFHSA-N 0 0 442.471 4.591 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001446543 523566951 /nfs/dbraw/zinc/56/69/51/523566951.db2.gz LFLTYLJTHGYFMK-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN CC[C@@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(Cc2ccccc2F)C1=O ZINC000035909088 523606048 /nfs/dbraw/zinc/60/60/48/523606048.db2.gz ZPMASOXEZCIUED-QHCPKHFHSA-N 0 0 443.478 4.649 50 30 IJEARN CN(C)C=NC(=O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000012861404 523968285 /nfs/dbraw/zinc/96/82/85/523968285.db2.gz QLALCRQREVPKHS-XDEFOSFOSA-N 0 0 449.348 4.929 50 30 IJEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2c(OC(F)F)ccc3ccccc32)cc1 ZINC000012805375 523994115 /nfs/dbraw/zinc/99/41/15/523994115.db2.gz FKWPACPUNHROPC-OUKQBFOZSA-N 0 0 425.431 4.804 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000013319775 524109186 /nfs/dbraw/zinc/10/91/86/524109186.db2.gz NVZGZUOLKNQDPL-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN Cc1ccc(C)c(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1 ZINC000020575864 524119471 /nfs/dbraw/zinc/11/94/71/524119471.db2.gz JWQWPTXMXXAZQA-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c1OC ZINC000021349616 524135633 /nfs/dbraw/zinc/13/56/33/524135633.db2.gz ICDSNJXJPRGBCV-JLCFBVMHSA-N 0 0 432.476 4.664 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321109 524136207 /nfs/dbraw/zinc/13/62/07/524136207.db2.gz IFPHRLBMSAHOFG-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c1OC ZINC000021349612 524189072 /nfs/dbraw/zinc/18/90/72/524189072.db2.gz ICDSNJXJPRGBCV-PEBXRYMYSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cccc(C)c1/N=C(/[C@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 ZINC000015781302 524245047 /nfs/dbraw/zinc/24/50/47/524245047.db2.gz FOLOPIXOTNTXLO-VUMXHZEHSA-N 0 0 425.536 4.700 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000012809828 524408220 /nfs/dbraw/zinc/40/82/20/524408220.db2.gz HHLKOAPBNPNOJH-QHCPKHFHSA-N 0 0 433.552 4.549 50 30 IJEARN Cc1cc(C)n(-c2ccc(S[C@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)nn2)n1 ZINC000036033951 524490727 /nfs/dbraw/zinc/49/07/27/524490727.db2.gz SDVBOZYYEAJCAD-RHTHQAGFSA-N 0 0 433.581 4.640 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)n1 ZINC000100648392 524583686 /nfs/dbraw/zinc/58/36/86/524583686.db2.gz RDXVWBMNPAXHBN-KBMIEXCESA-N 0 0 439.515 4.983 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)sc2C1 ZINC000012568115 524721640 /nfs/dbraw/zinc/72/16/40/524721640.db2.gz YEKLSJLGYRPIJQ-CQSZACIVSA-N 0 0 449.605 4.933 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575843 524914130 /nfs/dbraw/zinc/91/41/30/524914130.db2.gz CDSUYYKEHRLDOY-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN Cc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1cccnc1 ZINC000009433883 525013842 /nfs/dbraw/zinc/01/38/42/525013842.db2.gz CPXDSAAKOCLZDB-FQEVSTJZSA-N 0 0 437.503 4.662 50 30 IJEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)no1 ZINC000021722644 525144994 /nfs/dbraw/zinc/14/49/94/525144994.db2.gz UHYIRXXIGCTWEU-DEOSSOPVSA-N 0 0 446.507 4.831 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000064873955 525226464 /nfs/dbraw/zinc/22/64/64/525226464.db2.gz KUVJILOGYXYKEG-HSZRJFAPSA-N 0 0 442.519 4.802 50 30 IJEARN CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@H]3CC[C@H](C3)C2=O)c(Cl)c1 ZINC000043058493 525241868 /nfs/dbraw/zinc/24/18/68/525241868.db2.gz VIXCLRUCUMWJFF-KGLIPLIRSA-N 0 0 446.977 4.972 50 30 in-vitro IJEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC ZINC000100005184 525342888 /nfs/dbraw/zinc/34/28/88/525342888.db2.gz LSKIWUDUESUEPQ-NRFANRHFSA-N 0 0 428.525 4.563 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009088876 525387998 /nfs/dbraw/zinc/38/79/98/525387998.db2.gz DBPFNXKKTFTDFP-DEOSSOPVSA-N 0 0 427.500 4.825 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000013519243 525396331 /nfs/dbraw/zinc/39/63/31/525396331.db2.gz GPGZNQWPYKTSPK-ZBFHGGJFSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009419759 525400687 /nfs/dbraw/zinc/40/06/87/525400687.db2.gz QVLVYBLIKLIERR-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=C[C@@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c3=O)c2c1 ZINC000012659556 525480573 /nfs/dbraw/zinc/48/05/73/525480573.db2.gz ZTMKRAFIEVYSGH-SWUPIQEVSA-N 0 0 434.540 4.733 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccc(F)cc2)cc1 ZINC000032828882 525627679 /nfs/dbraw/zinc/62/76/79/525627679.db2.gz FNGFYVSRKMGXPN-JOCHJYFZSA-N 0 0 446.507 4.728 50 30 IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000022215971 525675180 /nfs/dbraw/zinc/67/51/80/525675180.db2.gz BYUSLZABXBWURW-XMMPIXPASA-N 0 0 444.579 4.699 50 30 IJEARN COc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984226 526141909 /nfs/dbraw/zinc/14/19/09/526141909.db2.gz RBOKKIMDYFTOEK-UHFFFAOYSA-N 0 0 425.893 4.998 50 30 IJEARN Cc1nn2c(nc(-c3ccccc3)cc2N2CCN(CC#N)CC2)c1-c1ccc(Cl)cc1 ZINC000013574226 526309813 /nfs/dbraw/zinc/30/98/13/526309813.db2.gz BQGXILXPPQZVGZ-UHFFFAOYSA-N 0 0 442.954 4.671 50 30 IJEARN N#C[C@](c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020365905 526514911 /nfs/dbraw/zinc/51/49/11/526514911.db2.gz JZERLPZFFVFARZ-KRWDZBQOSA-N 0 0 449.782 4.872 50 30 IJEARN N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000012249835 526516854 /nfs/dbraw/zinc/51/68/54/526516854.db2.gz JPYIZHRPSRVOCN-UHFFFAOYSA-N 0 0 432.379 4.936 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(F)c(Cl)c3)s2)cc1 ZINC000012900556 526632738 /nfs/dbraw/zinc/63/27/38/526632738.db2.gz XIABZQLYMCCISQ-UHFFFAOYSA-N 0 0 434.905 4.512 50 30 IJEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3ccsc3)CC2)cc1 ZINC000012812706 526632749 /nfs/dbraw/zinc/63/27/49/526632749.db2.gz KHOCQQHFDDUVHR-UHFFFAOYSA-N 0 0 433.602 4.870 50 30 IJEARN N#Cc1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccco2)cc1Cl ZINC000021839656 526652046 /nfs/dbraw/zinc/65/20/46/526652046.db2.gz AOZOPLYRNFCGJI-UHFFFAOYSA-N 0 0 426.881 4.892 50 30 IJEARN N=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000012957009 526802913 /nfs/dbraw/zinc/80/29/13/526802913.db2.gz FDQDJSQIWMSGPM-UHFFFAOYSA-N 0 0 426.704 4.642 50 30 IJEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccc(O)cc2)N1c1ccc(O)cc1 ZINC000013590095 526941859 /nfs/dbraw/zinc/94/18/59/526941859.db2.gz BSBXDLADQZFYST-GSSCTWANSA-N 0 0 433.445 4.815 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102863425 526954279 /nfs/dbraw/zinc/95/42/79/526954279.db2.gz RTJQYORUCBOHPM-ZYXMVNNGSA-N 0 0 438.332 4.656 50 30 IJEARN O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192126 527043277 /nfs/dbraw/zinc/04/32/77/527043277.db2.gz FPPYOTMLMPYRQM-WPZNHYQYSA-N 0 0 425.913 4.819 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Br)CN(Cc1ccccn1)CO3 ZINC000009421881 527124790 /nfs/dbraw/zinc/12/47/90/527124790.db2.gz UQWNRHHEMPKNOD-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1ccccc1F ZINC000020575779 527139290 /nfs/dbraw/zinc/13/92/90/527139290.db2.gz AXHMQSGBZIRESD-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 ZINC000001501951 527140046 /nfs/dbraw/zinc/14/00/46/527140046.db2.gz MHLQEKUNWVJTTL-LQDNNDEMSA-N 0 0 448.305 4.743 50 30 IJEARN O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000012374605 527247979 /nfs/dbraw/zinc/24/79/79/527247979.db2.gz HCFTXMIJZPFTRL-WSDLNYQXSA-N 0 0 449.301 4.845 50 30 IJEARN O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095537652 527525019 /nfs/dbraw/zinc/52/50/19/527525019.db2.gz NRLNKSORUJOYPJ-UHFFFAOYSA-N 0 0 446.188 4.820 50 30 IJEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000008927774 527596700 /nfs/dbraw/zinc/59/67/00/527596700.db2.gz GUSNRNDBVDHXCS-FORDXRAMSA-N 0 0 427.475 4.789 50 30 IJEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1 ZINC000037246218 527655902 /nfs/dbraw/zinc/65/59/02/527655902.db2.gz JPXBVIHKOLJDDG-SFGFDRCGSA-N 0 0 429.388 4.690 50 30 IJEARN COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c(=O)[nH]c2c1 ZINC000000680537 555537407 /nfs/dbraw/zinc/53/74/07/555537407.db2.gz XYFBUXPFCBJRIC-UHFFFAOYSA-N 0 0 447.531 4.937 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1OC ZINC000000707604 555545442 /nfs/dbraw/zinc/54/54/42/555545442.db2.gz PAGRLAYEIJBNRK-NPMXOYFQSA-N 0 0 437.923 4.883 50 30 IJEARN COC(=O)/C=C1\S/C(=N\c2cccc(SC)c2)N(c2cccc(SC)c2)C1=O ZINC000001040700 555609645 /nfs/dbraw/zinc/60/96/45/555609645.db2.gz NBBLJCUYSGGNTL-RRZDCZAYSA-N 0 0 430.576 4.955 50 30 IJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000001202349 555679084 /nfs/dbraw/zinc/67/90/84/555679084.db2.gz URQSZZFTNKTGRR-NRFANRHFSA-N 0 0 433.895 4.584 50 30 IJEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000001219491 555685305 /nfs/dbraw/zinc/68/53/05/555685305.db2.gz FIPNWKDLZYPFQW-SWDTZWKESA-N 0 0 427.456 4.583 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2C)cc1OC ZINC000001219801 555685363 /nfs/dbraw/zinc/68/53/63/555685363.db2.gz SODHDBWVZCEXSM-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002066377 555733392 /nfs/dbraw/zinc/73/33/92/555733392.db2.gz SYBULCWNYUUQGP-QFIPXVFZSA-N 0 0 427.541 4.738 50 30 IJEARN COc1ccccc1C=CC(=O)NC1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000002592227 555789153 /nfs/dbraw/zinc/78/91/53/555789153.db2.gz KVPQGJQVHNHOAL-KXKTWFEWSA-N 0 0 449.514 4.993 50 30 IJEARN Oc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000002695866 555799820 /nfs/dbraw/zinc/79/98/20/555799820.db2.gz YMKLNTKWWITMPW-FBCYGCLPSA-N 0 0 444.141 4.891 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 ZINC000002771729 555816014 /nfs/dbraw/zinc/81/60/14/555816014.db2.gz ZRSZPQVCDJOBPT-AVRWGWEMSA-N 0 0 447.531 4.716 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(O)cc1 ZINC000002788569 555821271 /nfs/dbraw/zinc/82/12/71/555821271.db2.gz CRKKVKADHCANPD-BVZFJXPGSA-N 0 0 447.531 4.716 50 30 IJEARN COc1ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)cc1O ZINC000002860661 555844152 /nfs/dbraw/zinc/84/41/52/555844152.db2.gz XFAMJSBTHHESGH-VWLOTQADSA-N 0 0 442.515 4.710 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000006407946 556087034 /nfs/dbraw/zinc/08/70/34/556087034.db2.gz FWVIINUWSYXLNM-OYHNWAKOSA-N 0 0 443.590 4.669 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000006442944 556087627 /nfs/dbraw/zinc/08/76/27/556087627.db2.gz ROTSCGJYQNSWEQ-CLOONOSVSA-N 0 0 447.531 4.547 50 30 IJEARN COc1ccc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1 ZINC000006924630 556110583 /nfs/dbraw/zinc/11/05/83/556110583.db2.gz UHYVJXSFCNTXSO-JOCHJYFZSA-N 0 0 448.548 4.610 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000002806885 556146360 /nfs/dbraw/zinc/14/63/60/556146360.db2.gz DYPRSOJQROVDMO-CQSZACIVSA-N 0 0 440.834 4.716 50 30 IJEARN Cc1ccc(CNS(=O)(=O)c2cc(C(=O)Nc3ccc(C)c(F)c3)ccc2F)cc1 ZINC000003022983 556157307 /nfs/dbraw/zinc/15/73/07/556157307.db2.gz DYMCQDSYPHVGTE-UHFFFAOYSA-N 0 0 430.476 4.696 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385126 556160855 /nfs/dbraw/zinc/16/08/55/556160855.db2.gz ROVSFDMUZJHHOP-NWIBBQCFSA-N 0 0 445.972 4.946 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008385114 556160872 /nfs/dbraw/zinc/16/08/72/556160872.db2.gz PNFZODLOGOLONL-YIGGXCJMSA-N 0 0 435.471 4.994 50 30 IJEARN CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000008396238 556163588 /nfs/dbraw/zinc/16/35/88/556163588.db2.gz KWOXYPVZLYAACT-INIZCTEOSA-N 0 0 439.434 4.507 50 30 IJEARN Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)n1 ZINC000008396260 556163611 /nfs/dbraw/zinc/16/36/11/556163611.db2.gz SYYLOQVPDMIKSO-UHFFFAOYSA-N 0 0 426.663 4.763 50 30 IJEARN O=C(/C=C/c1ccccc1Cl)c1cc(Br)cc(Br)c(=O)c1O ZINC000008397912 556164507 /nfs/dbraw/zinc/16/45/07/556164507.db2.gz WEZVEUQSHLLHQL-AATRIKPKSA-N 0 0 444.506 4.827 50 30 IJEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 ZINC000008431519 556171084 /nfs/dbraw/zinc/17/10/84/556171084.db2.gz VGDMXWILFNXANY-CVKSISIWSA-N 0 0 443.576 4.507 50 30 IJEARN O=c1c2c3c(sc2nc(N/N=C/c2ccc(F)cc2)n1Cc1ccccc1)CCCC3 ZINC000008431511 556171148 /nfs/dbraw/zinc/17/11/48/556171148.db2.gz LXMAXLDESAXMRM-VULFUBBASA-N 0 0 432.524 4.970 50 30 IJEARN Cc1c2c(ccc1Cl)/C(=C1/S/C(=N/c3ccc(Br)cc3)NC1=O)C(=O)N2 ZINC000008431871 556171571 /nfs/dbraw/zinc/17/15/71/556171571.db2.gz UQIVLPQRXFTEOJ-SQFISAMPSA-N 0 0 448.729 4.625 50 30 IJEARN N=C(NOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(Cl)cc1 ZINC000008618093 556192824 /nfs/dbraw/zinc/19/28/24/556192824.db2.gz TZGLBZZFTQLLLE-UHFFFAOYSA-N 0 0 443.212 4.675 50 30 IJEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1 ZINC000008648441 556196297 /nfs/dbraw/zinc/19/62/97/556196297.db2.gz AOCIQZOQXDBOOR-UHFFFAOYSA-N 0 0 434.308 4.804 50 30 IJEARN COc1ccc(NC(=O)[C@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OC ZINC000008781077 556214564 /nfs/dbraw/zinc/21/45/64/556214564.db2.gz ZNOJCFNKGHOFNQ-QJTDOHDFSA-N 0 0 436.339 4.838 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009088384 556245896 /nfs/dbraw/zinc/24/58/96/556245896.db2.gz QUZNCFPARDLOTM-DEOSSOPVSA-N 0 0 443.499 4.525 50 30 IJEARN CCOCCN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)S/C1=N\c1ccccc1 ZINC000009265134 556270786 /nfs/dbraw/zinc/27/07/86/556270786.db2.gz RNMFSXGIINYFAT-AIQBXGKYSA-N 0 0 433.533 4.823 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc3c(cc2Cl)OCO3)C1=O ZINC000009295955 556275217 /nfs/dbraw/zinc/27/52/17/556275217.db2.gz JQTSPVLWPOICJS-MFOYZWKCSA-N 0 0 429.881 4.612 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370533 556286136 /nfs/dbraw/zinc/28/61/36/556286136.db2.gz BZVSHERSXYOOTK-QFIPXVFZSA-N 0 0 433.460 4.605 50 30 IJEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)o1 ZINC000009720884 556307617 /nfs/dbraw/zinc/30/76/17/556307617.db2.gz GPFFCZNZWUUXQJ-YBFXNURJSA-N 0 0 439.424 4.894 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1C ZINC000013778878 556308160 /nfs/dbraw/zinc/30/81/60/556308160.db2.gz ZFUCVVYPWWBTFS-SEPYTNNBSA-N 0 0 448.592 4.768 50 30 IJEARN CCCCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009846421 556313193 /nfs/dbraw/zinc/31/31/93/556313193.db2.gz RXEZSWSRIFNGRJ-BJJKHMRRSA-N 0 0 435.899 4.617 50 30 IJEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000013816197 556314112 /nfs/dbraw/zinc/31/41/12/556314112.db2.gz HHXHOBRBANHULC-BUXKBTBVSA-N 0 0 446.379 4.991 50 30 IJEARN N#Cc1cccc(NC(=O)c2ccc(NC[C@@H](O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 ZINC000032760723 556321455 /nfs/dbraw/zinc/32/14/55/556321455.db2.gz XUDAEBHXSSXHES-OAQYLSRUSA-N 0 0 436.855 4.518 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2 ZINC000014245100 556404761 /nfs/dbraw/zinc/40/47/61/556404761.db2.gz YWNMQEOKNBVFKW-WGDIFIGCSA-N 0 0 435.568 4.597 50 30 IJEARN C=CCc1ccccc1OC[C@H](O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O ZINC000032854250 556432288 /nfs/dbraw/zinc/43/22/88/556432288.db2.gz JCPOTHNASLDBQN-HXUWFJFHSA-N 0 0 432.545 4.602 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2F)c1C ZINC000032972190 556590106 /nfs/dbraw/zinc/59/01/06/556590106.db2.gz HXUBGKCONHVHBV-UHFFFAOYSA-N 0 0 425.483 4.505 50 30 IJEARN COc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(C)c1C ZINC000032972324 556590714 /nfs/dbraw/zinc/59/07/14/556590714.db2.gz ODCRWUVMTHGJDJ-UHFFFAOYSA-N 0 0 447.583 4.741 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(F)c(Cl)c1 ZINC000032972660 556591213 /nfs/dbraw/zinc/59/12/13/556591213.db2.gz ZFBQPACWPZCWEL-UHFFFAOYSA-N 0 0 445.901 4.675 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973005 556592009 /nfs/dbraw/zinc/59/20/09/556592009.db2.gz JZNUHNQOYPRBIM-UHFFFAOYSA-N 0 0 446.599 4.682 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccccc2C)NCCc2c(C)nn(CC)c2C)c1 ZINC000032973302 556593687 /nfs/dbraw/zinc/59/36/87/556593687.db2.gz RYVZZKSSFKUWLK-UHFFFAOYSA-N 0 0 431.584 4.831 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCCc1c(C)nn(CC)c1C ZINC000032973334 556593774 /nfs/dbraw/zinc/59/37/74/556593774.db2.gz ARFQHCXFEYCIPL-UHFFFAOYSA-N 0 0 431.584 4.831 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)cc2)c1C ZINC000032973413 556594154 /nfs/dbraw/zinc/59/41/54/556594154.db2.gz UHVQLMOHVDDWTO-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000016266868 556595605 /nfs/dbraw/zinc/59/56/05/556595605.db2.gz DKCMKCXRHKBCOW-HXUWFJFHSA-N 0 0 427.426 4.707 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000016294282 556598894 /nfs/dbraw/zinc/59/88/94/556598894.db2.gz RUVSFYFRRMNRNB-DEOSSOPVSA-N 0 0 444.531 4.966 50 30 IJEARN COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984227 556603490 /nfs/dbraw/zinc/60/34/90/556603490.db2.gz IRXULQHWJCKNOO-UHFFFAOYSA-N 0 0 425.893 4.998 50 30 IJEARN CCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997668 556609457 /nfs/dbraw/zinc/60/94/57/556609457.db2.gz UWLMJJPMYJZTPB-JOCHJYFZSA-N 0 0 431.521 4.583 50 30 IJEARN CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000016688477 556626429 /nfs/dbraw/zinc/62/64/29/556626429.db2.gz NPFLQOJDWCRAJN-DJKKODMXSA-N 0 0 431.657 4.730 50 30 IJEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](C(C)(C)C)CC4)C2=O)cc1 ZINC000100583724 556627349 /nfs/dbraw/zinc/62/73/49/556627349.db2.gz JIRQRVYPWDZGMF-NQIIRXRSSA-N 0 0 433.577 4.837 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016731897 556631583 /nfs/dbraw/zinc/63/15/83/556631583.db2.gz SCPKNKZTLDHKMW-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2C)C1=O ZINC000005091876 556633542 /nfs/dbraw/zinc/63/35/42/556633542.db2.gz NVHJKSWOYIWHSI-UQTBGETHSA-N 0 0 425.554 4.646 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 ZINC000017044546 556654112 /nfs/dbraw/zinc/65/41/12/556654112.db2.gz JCEXAUPUQFHVJN-HSZRJFAPSA-N 0 0 437.536 4.645 50 30 IJEARN O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097357 556661663 /nfs/dbraw/zinc/66/16/63/556661663.db2.gz HFPHKLUMSXQRCY-XHDPSFHLSA-N 0 0 431.275 4.906 50 30 IJEARN CCOc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000032929314 556669073 /nfs/dbraw/zinc/66/90/73/556669073.db2.gz VVPIDPIALFCRRH-OYKKKHCWSA-N 0 0 431.452 4.895 50 30 IJEARN O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177788 556671760 /nfs/dbraw/zinc/67/17/60/556671760.db2.gz OXZGJQPBCXKQKY-SFHVURJKSA-N 0 0 439.537 4.827 50 30 IJEARN COc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3ccco3)C1=O)OCO2 ZINC000017719664 556679001 /nfs/dbraw/zinc/67/90/01/556679001.db2.gz DDHJLFHPQQLAAL-SENGRVHDSA-N 0 0 434.473 4.821 50 30 IJEARN COc1cc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc(OC)c1OC ZINC000017917879 556680281 /nfs/dbraw/zinc/68/02/81/556680281.db2.gz MLEWXIAVOOIRRT-NRFANRHFSA-N 0 0 445.515 4.650 50 30 IJEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)C(=Nc2ccc(F)cc2)S1 ZINC000252589158 556692348 /nfs/dbraw/zinc/69/23/48/556692348.db2.gz AHPUQHAFKQTLEB-NRFANRHFSA-N 0 0 433.508 4.986 50 30 IJEARN COC(=O)c1cccc(-n2c(C)cc(C=Nc3ccc(N4CCOCC4)cc3)c2C)c1C ZINC000252621189 556692952 /nfs/dbraw/zinc/69/29/52/556692952.db2.gz MUVZFLPTCDVBQZ-UHFFFAOYSA-N 0 0 431.536 4.776 50 30 IJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000013733193 556721086 /nfs/dbraw/zinc/72/10/86/556721086.db2.gz WKLINECTBVJLPT-SFHVURJKSA-N 0 0 439.924 4.587 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019536471 556794167 /nfs/dbraw/zinc/79/41/67/556794167.db2.gz GIURNMXGBOXESZ-JOCHJYFZSA-N 0 0 425.525 4.548 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](C)C(C)C)nc2scc(-c3ccccc3)c2c1=O ZINC000003426361 556815195 /nfs/dbraw/zinc/81/51/95/556815195.db2.gz OFZPWUUQYZKGOI-OAHLLOKOSA-N 0 0 427.595 4.564 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 ZINC000003480479 556816608 /nfs/dbraw/zinc/81/66/08/556816608.db2.gz CHOLCKGCPKELGU-UHFFFAOYSA-N 0 0 440.952 4.651 50 30 IJEARN C=CCn1c2ccccc2c2nnc(SCc3noc4ccc(NC(C)=O)cc34)nc21 ZINC000334160612 556836625 /nfs/dbraw/zinc/83/66/25/556836625.db2.gz IQJZUWJRDFZMBS-UHFFFAOYSA-N 0 0 430.493 4.557 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019646088 556840232 /nfs/dbraw/zinc/84/02/32/556840232.db2.gz LHOPGBMTJNPIDZ-BVZFJXPGSA-N 0 0 447.531 4.629 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761408 556904781 /nfs/dbraw/zinc/90/47/81/556904781.db2.gz WGYBLWANKDMAFX-AFMDSPMNSA-N 0 0 428.532 4.929 50 30 IJEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC#N ZINC000020026883 556967278 /nfs/dbraw/zinc/96/72/78/556967278.db2.gz JIUIRTUMBBGGBW-UHFFFAOYSA-N 0 0 434.536 4.571 50 30 IJEARN COc1ccc(NC(=NC(=O)c2cccnc2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943401 557018394 /nfs/dbraw/zinc/01/83/94/557018394.db2.gz KVWLATOEDNIJNN-UHFFFAOYSA-N 0 0 447.926 4.666 50 30 IJEARN CN(C)c1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2F)c1 ZINC000032943417 557018500 /nfs/dbraw/zinc/01/85/00/557018500.db2.gz NKZPHDDKGQEDNE-UHFFFAOYSA-N 0 0 443.526 4.814 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000032946364 557030663 /nfs/dbraw/zinc/03/06/63/557030663.db2.gz PSJCAAPHOVQBRO-UHFFFAOYSA-N 0 0 430.527 4.560 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000032946291 557031199 /nfs/dbraw/zinc/03/11/99/557031199.db2.gz OXLHXGMYXXSDQU-UHFFFAOYSA-N 0 0 430.527 4.819 50 30 IJEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccccn2)c1 ZINC000046126168 557038116 /nfs/dbraw/zinc/03/81/16/557038116.db2.gz UVUHEVAVPSBMBM-UHFFFAOYSA-N 0 0 444.535 4.564 50 30 IJEARN O=C(N=C(NCc1cccnc1)Nc1ccc(Br)cc1)c1ccc(F)c(F)c1 ZINC000046127246 557038766 /nfs/dbraw/zinc/03/87/66/557038766.db2.gz PNBWCRREZODMAB-UHFFFAOYSA-N 0 0 445.267 4.520 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033271586 557049403 /nfs/dbraw/zinc/04/94/03/557049403.db2.gz ZTBFXNMKXIEXHN-GOSISDBHSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3ccccc3OCC)cc2-c2ccccc2S1(=O)=O ZINC000033271897 557050311 /nfs/dbraw/zinc/05/03/11/557050311.db2.gz NSPFPMQCRRCYDC-UHFFFAOYSA-N 0 0 434.517 4.699 50 30 IJEARN C=CCN1c2ccc(C(=O)NCc3ccccc3Cl)cc2-c2ccccc2S1(=O)=O ZINC000033271936 557050385 /nfs/dbraw/zinc/05/03/85/557050385.db2.gz GWLWXRWZPJAQHM-UHFFFAOYSA-N 0 0 438.936 4.632 50 30 IJEARN COc1cc(-c2cc3c4ccccc4oc4nc(N)c(C#N)c(n2)c43)cc(OC)c1OC ZINC000585145616 557091996 /nfs/dbraw/zinc/09/19/96/557091996.db2.gz DDHDUFPKWXCNRQ-UHFFFAOYSA-N 0 0 426.432 4.676 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003146383 557144216 /nfs/dbraw/zinc/14/42/16/557144216.db2.gz UTGABFRTSBMWID-OAQYLSRUSA-N 0 0 426.513 4.932 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000016393445 557150913 /nfs/dbraw/zinc/15/09/13/557150913.db2.gz CTCTXJMRPBKVCM-UUOWRZLLSA-N 0 0 425.488 4.675 50 30 IJEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009262643 557184600 /nfs/dbraw/zinc/18/46/00/557184600.db2.gz OETGXEALXFJRFR-NRFANRHFSA-N 0 0 434.565 4.566 50 30 IJEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C)cc2C)c2ccccc2C1=O ZINC000100822419 557188583 /nfs/dbraw/zinc/18/85/83/557188583.db2.gz OHCXDKARKANYSZ-MEFGMAGPSA-N 0 0 446.528 4.682 50 30 IJEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000010013744 557225022 /nfs/dbraw/zinc/22/50/22/557225022.db2.gz FATKNKIAXPXFOC-HSZRJFAPSA-N 0 0 448.494 4.797 50 30 IJEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000018195568 557247681 /nfs/dbraw/zinc/24/76/81/557247681.db2.gz DBEPXIIBXWAIFC-NRFANRHFSA-N 0 0 445.519 4.904 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(Br)cc3)C12 ZINC000018197385 557248689 /nfs/dbraw/zinc/24/86/89/557248689.db2.gz NWQJJNNLGPNSBI-SGTLLEGYSA-N 0 0 427.327 4.518 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1cccs1 ZINC000018200001 557249141 /nfs/dbraw/zinc/24/91/41/557249141.db2.gz KDNAWTGAAHCLQE-SPLOXXLWSA-N 0 0 429.501 4.778 50 30 IJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1 ZINC000100822201 557276895 /nfs/dbraw/zinc/27/68/95/557276895.db2.gz IRNGHXKMVCTYRZ-QYQHSDTDSA-N 0 0 446.528 4.682 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3C)C(=O)c3ccccc32)cc1 ZINC000100822283 557277005 /nfs/dbraw/zinc/27/70/05/557277005.db2.gz MFUFQGTVAUINKZ-VYIQYICTSA-N 0 0 446.528 4.764 50 30 IJEARN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000002853379 557312570 /nfs/dbraw/zinc/31/25/70/557312570.db2.gz VQALTWUEFZVIJJ-UHFFFAOYSA-N 0 0 443.598 4.662 50 30 IJEARN CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000014158440 557312619 /nfs/dbraw/zinc/31/26/19/557312619.db2.gz OSFRVBNNTFEQDL-UHFFFAOYSA-N 0 0 436.489 4.733 50 30 IJEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1F ZINC000002859436 557312825 /nfs/dbraw/zinc/31/28/25/557312825.db2.gz ZXQCVWGCQHRMGE-UHFFFAOYSA-N 0 0 426.517 4.530 50 30 IJEARN N#Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000102316368 557316284 /nfs/dbraw/zinc/31/62/84/557316284.db2.gz IXHCWMLMCBACAD-INIZCTEOSA-N 0 0 446.230 4.987 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102368810 557318252 /nfs/dbraw/zinc/31/82/52/557318252.db2.gz PKSBZBUTDFOLCF-ZHHPLPSFSA-N 0 0 446.478 4.630 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccc(OC)cc2)NCCc2c(C)nn(CC)c2C)c1 ZINC000032973303 557319799 /nfs/dbraw/zinc/31/97/99/557319799.db2.gz DFAPUVMDZOHZEA-UHFFFAOYSA-N 0 0 447.583 4.531 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OCC)Nc1ccccc1-2 ZINC000002878352 557323423 /nfs/dbraw/zinc/32/34/23/557323423.db2.gz TYBNEJOWWIRLMH-LJQANCHMSA-N 0 0 437.481 4.627 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102607017 557354748 /nfs/dbraw/zinc/35/47/48/557354748.db2.gz ZXZSYZGJQKUJAS-YDJIHCHBSA-N 0 0 429.900 4.579 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102667650 557362670 /nfs/dbraw/zinc/36/26/70/557362670.db2.gz GPMBIALFYZEGMB-KZVIGXRYSA-N 0 0 429.472 4.533 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)[C@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 ZINC000023504753 557364231 /nfs/dbraw/zinc/36/42/31/557364231.db2.gz YFNMKLPTQOJWJE-SFHVURJKSA-N 0 0 431.565 4.881 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102701732 557365687 /nfs/dbraw/zinc/36/56/87/557365687.db2.gz XVQVRCRYVODVRV-ZHHPLPSFSA-N 0 0 444.487 4.504 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102797593 557389116 /nfs/dbraw/zinc/38/91/16/557389116.db2.gz UZSQVNBYKVYNJN-HVESIFNPSA-N 0 0 425.535 4.658 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102800778 557390590 /nfs/dbraw/zinc/39/05/90/557390590.db2.gz IVVFFMMBWBXTPC-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102800776 557390658 /nfs/dbraw/zinc/39/06/58/557390658.db2.gz IVVFFMMBWBXTPC-NHFXJNLRSA-N 0 0 434.835 4.875 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000102878872 557407037 /nfs/dbraw/zinc/40/70/37/557407037.db2.gz JJEMAFPZOKLBBD-JBCNATCCSA-N 0 0 434.517 4.554 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102879092 557407298 /nfs/dbraw/zinc/40/72/98/557407298.db2.gz DYEIMIVIKOYDTP-YDJIHCHBSA-N 0 0 446.484 4.833 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102882216 557408521 /nfs/dbraw/zinc/40/85/21/557408521.db2.gz KAFFMZKSBCTWIY-WOOAAIBNSA-N 0 0 438.480 4.534 50 30 IJEARN CCCCCCCC(=O)NCCNC(=O)c1csc(COc2cc(C)cc(C)c2)n1 ZINC000102993060 557415781 /nfs/dbraw/zinc/41/57/81/557415781.db2.gz HQGAYJCPAXUWED-UHFFFAOYSA-N 0 0 431.602 4.545 50 30 IJEARN N#C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 ZINC000103483221 557437308 /nfs/dbraw/zinc/43/73/08/557437308.db2.gz IJFBJOHNRULJBU-GOSISDBHSA-N 0 0 448.841 4.886 50 30 IJEARN C=CCOc1ccc(/C=C2\C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OC ZINC000103504195 557438058 /nfs/dbraw/zinc/43/80/58/557438058.db2.gz GAZSKXUYXKWOAB-KGENOOAVSA-N 0 0 434.492 4.631 50 30 IJEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1 ZINC000103746221 557441172 /nfs/dbraw/zinc/44/11/72/557441172.db2.gz IRNGHXKMVCTYRZ-HPNDGRJYSA-N 0 0 446.528 4.682 50 30 IJEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/CCCCCCC(=O)OC ZINC000103884394 557442642 /nfs/dbraw/zinc/44/26/42/557442642.db2.gz STIXHJDOQVONMX-ZCGWOIPMSA-N 0 0 445.610 4.639 50 30 IJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(O)cc2)cc1 ZINC000044859116 557538279 /nfs/dbraw/zinc/53/82/79/557538279.db2.gz WRJDCUPPNBASNB-HSZRJFAPSA-N 0 0 442.519 4.808 50 30 IJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2)c1 ZINC000044859286 557538497 /nfs/dbraw/zinc/53/84/97/557538497.db2.gz YYHPCNLRJGGAKJ-QHCPKHFHSA-N 0 0 442.519 4.802 50 30 IJEARN Cc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(Br)cc2)cc1C ZINC000045939586 557548643 /nfs/dbraw/zinc/54/86/43/557548643.db2.gz RZXHRCDOWCHVNH-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN CCc1ccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Br)c2)cc1 ZINC000045940583 557549015 /nfs/dbraw/zinc/54/90/15/557549015.db2.gz CUCRGJLENUZGCO-UHFFFAOYSA-N 0 0 437.341 4.614 50 30 IJEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cc(C)ccc2OC)cc1 ZINC000045940711 557549059 /nfs/dbraw/zinc/54/90/59/557549059.db2.gz BZLIWLKGWDJIJL-UHFFFAOYSA-N 0 0 446.551 4.976 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1 ZINC000025053143 557856714 /nfs/dbraw/zinc/85/67/14/557856714.db2.gz WTKGAESWEAUWPB-WOJBJXKFSA-N 0 0 433.577 4.941 50 30 IJEARN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 ZINC000025073619 568634585 /nfs/dbraw/zinc/63/45/85/568634585.db2.gz NEHOOTOVVLNUDJ-BKRIMNEDSA-N 0 0 429.601 4.996 50 30 IJEARN Cc1ccccc1-n1c2nc(C#N)c(C#N)nc2c2c3nc4ccccc4n3c(C(C)C)nc21 ZINC000000943965 568641964 /nfs/dbraw/zinc/64/19/64/568641964.db2.gz NGQCETVNXZGPLZ-UHFFFAOYSA-N 0 0 442.486 4.945 50 30 IJEARN N#Cc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 ZINC000015122486 568644831 /nfs/dbraw/zinc/64/48/31/568644831.db2.gz NXBNABWXDUZDBY-UHFFFAOYSA-N 0 0 438.409 4.880 50 30 IJEARN Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000000983070 568648777 /nfs/dbraw/zinc/64/87/77/568648777.db2.gz KFUYICSGCRCEFE-WSDLNYQXSA-N 0 0 429.501 4.908 50 30 IJEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1 ZINC000001018062 568650940 /nfs/dbraw/zinc/65/09/40/568650940.db2.gz BSBXDLADQZFYST-JDJFWADASA-N 0 0 433.445 4.815 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001014188 568652034 /nfs/dbraw/zinc/65/20/34/568652034.db2.gz RYERKEZQRVCIEU-DEOSSOPVSA-N 0 0 435.495 4.936 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000003444564 568749633 /nfs/dbraw/zinc/74/96/33/568749633.db2.gz OAEXZZKAGHQPTA-CQSZACIVSA-N 0 0 437.590 4.591 50 30 IJEARN O=C1c2ccc3c(c2OC1=Cc1ccccc1)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000263586501 568759511 /nfs/dbraw/zinc/75/95/11/568759511.db2.gz VBGOMNXTMVOJKL-AIRTYWKNSA-N 0 0 435.435 4.998 50 30 biogenic IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1 ZINC000016730564 568792334 /nfs/dbraw/zinc/79/23/34/568792334.db2.gz VCCHJBNQDUKLAO-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016731571 568792767 /nfs/dbraw/zinc/79/27/67/568792767.db2.gz AIRXVTNTFOJZML-HSZRJFAPSA-N 0 0 435.520 4.600 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009328344 568818601 /nfs/dbraw/zinc/81/86/01/568818601.db2.gz UOBKAKCRZOLOLE-UHFFFAOYSA-N 0 0 430.489 4.733 50 30 IJEARN COc1cccc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)c1 ZINC000085581317 568825162 /nfs/dbraw/zinc/82/51/62/568825162.db2.gz IKKRBEAYQKLOKU-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000015782717 568826321 /nfs/dbraw/zinc/82/63/21/568826321.db2.gz TXHWRYNXFDWQSX-UHFFFAOYSA-N 0 0 448.954 4.829 50 30 IJEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000016700957 568829977 /nfs/dbraw/zinc/82/99/77/568829977.db2.gz ARRLRGBYALXTRO-ZCXUNETKSA-N 0 0 426.950 4.644 50 30 IJEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC ZINC000000651665 568831792 /nfs/dbraw/zinc/83/17/92/568831792.db2.gz OIOSHRKMXKYCHP-ZSOIEALJSA-N 0 0 434.311 4.819 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1C ZINC000001123189 568833283 /nfs/dbraw/zinc/83/32/83/568833283.db2.gz DFSPKQPHANYSRM-UHFFFAOYSA-N 0 0 449.605 4.982 50 30 IJEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000001113013 568833320 /nfs/dbraw/zinc/83/33/20/568833320.db2.gz QRIGJCBKNIJTIE-UHFFFAOYSA-N 0 0 436.581 4.918 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000001118838 568836653 /nfs/dbraw/zinc/83/66/53/568836653.db2.gz SZVOKPVZESUCHC-NFBKMPQASA-N 0 0 445.471 4.829 50 30 IJEARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(C#N)cc3)sc2c1 ZINC000015868271 568851334 /nfs/dbraw/zinc/85/13/34/568851334.db2.gz CZUKOVMPFOLKIL-QGZVFWFLSA-N 0 0 429.505 4.535 50 30 IJEARN C=CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 ZINC000019912588 568855521 /nfs/dbraw/zinc/85/55/21/568855521.db2.gz UQLXYKPJZVGFKZ-QNGOZBTKSA-N 0 0 436.895 4.682 50 30 IJEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)C1CCN(C(=O)c2ccsc2)CC1 ZINC000102815102 568889547 /nfs/dbraw/zinc/88/95/47/568889547.db2.gz YHKCFQJYSJQFDN-GYHWCHFESA-N 0 0 441.622 4.511 50 30 IJEARN Oc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000239254612 568910966 /nfs/dbraw/zinc/91/09/66/568910966.db2.gz YMKLNTKWWITMPW-UHFFFAOYSA-N 0 0 444.141 4.891 50 30 IJEARN COc1ccc(C)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1 ZINC000064473829 568930543 /nfs/dbraw/zinc/93/05/43/568930543.db2.gz KJCPGWZDICJZOO-UHFFFAOYSA-N 0 0 434.927 4.932 50 30 IJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1 ZINC000065034319 569091824 /nfs/dbraw/zinc/09/18/24/569091824.db2.gz CLEVSJNAFYJXNM-UHFFFAOYSA-N 0 0 440.425 4.860 50 30 IJEARN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)csc2c1=O ZINC000016845182 569162612 /nfs/dbraw/zinc/16/26/12/569162612.db2.gz NDLRZOISALUGGL-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1OC ZINC000016960102 569168077 /nfs/dbraw/zinc/16/80/77/569168077.db2.gz BPJXFVPKECEJRD-NRFANRHFSA-N 0 0 436.899 4.638 50 30 IJEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000017098072 569174058 /nfs/dbraw/zinc/17/40/58/569174058.db2.gz DZXNRDBBESQKPT-QFIPXVFZSA-N 0 0 432.549 4.991 50 30 IJEARN COc1cc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc(OC)c1OC ZINC000002153079 569187385 /nfs/dbraw/zinc/18/73/85/569187385.db2.gz NULAYLJSIBHCGF-JJFYIABZSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1OC(F)F)[C@@H](c1cccnc1)CC(=O)O3 ZINC000524734376 569188750 /nfs/dbraw/zinc/18/87/50/569188750.db2.gz YVTDSUHUGWLZKM-DZGUVLCISA-N 0 0 435.382 4.740 50 30 IJEARN CC(=NNS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000252617400 569197650 /nfs/dbraw/zinc/19/76/50/569197650.db2.gz KRZXKEUVDYZALT-UHFFFAOYSA-N 0 0 441.940 4.603 50 30 IJEARN COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1O ZINC000027528185 569263486 /nfs/dbraw/zinc/26/34/86/569263486.db2.gz FSTUXZOVPOVKON-IFRROFPPSA-N 0 0 434.168 4.536 50 30 IJEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(-c3ccccc3)sc2c1=O ZINC000064565408 569290079 /nfs/dbraw/zinc/29/00/79/569290079.db2.gz VDOJJJUCIZVQKZ-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN CCOc1nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)c1C#N ZINC000008706698 569290093 /nfs/dbraw/zinc/29/00/93/569290093.db2.gz CFRDRBNBPHCBKC-UHFFFAOYSA-N 0 0 444.516 4.630 50 30 IJEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002383950 569293975 /nfs/dbraw/zinc/29/39/75/569293975.db2.gz CHPNLBXGOFPKMK-SSVJFZKPSA-N 0 0 442.567 4.875 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(C)cc1 ZINC000009304993 569295267 /nfs/dbraw/zinc/29/52/67/569295267.db2.gz WHXVHSRVMKCJEX-UHFFFAOYSA-N 0 0 437.594 4.816 50 30 IJEARN COc1ccc(Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2)cc1 ZINC000009668984 569297628 /nfs/dbraw/zinc/29/76/28/569297628.db2.gz FECROGDJRIEHES-UHFFFAOYSA-N 0 0 440.528 4.713 50 30 IJEARN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1Cl ZINC000009699391 569297873 /nfs/dbraw/zinc/29/78/73/569297873.db2.gz PQZZNMWZOXCFCK-UHFFFAOYSA-N 0 0 432.336 4.874 50 30 IJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000002452978 569305404 /nfs/dbraw/zinc/30/54/04/569305404.db2.gz OTYASDCXLLAXTF-TYGLDRHGSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1sc2nc(-c3ccccc3)n([C@@H](C)C(=O)Nc3cccc(C#N)c3)c(=O)c2c1C ZINC000013009671 569306322 /nfs/dbraw/zinc/30/63/22/569306322.db2.gz RHRBJBUHMFRYIE-HNNXBMFYSA-N 0 0 428.517 4.813 50 30 IJEARN Cc1ccc(-c2csc3ncn(Cc4c(C#N)c(C)nn4-c4ccccc4)c(=O)c23)s1 ZINC000019361422 569318863 /nfs/dbraw/zinc/31/88/63/569318863.db2.gz NDNKWQAPSPNSGR-UHFFFAOYSA-N 0 0 443.557 4.909 50 30 IJEARN Cc1nc(NC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)sc1C#N ZINC000096011081 569379743 /nfs/dbraw/zinc/37/97/43/569379743.db2.gz TUOWTTGBITXOAD-UHFFFAOYSA-N 0 0 441.310 4.590 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C\c2ccccc2F)cc1OC ZINC000096568753 569401376 /nfs/dbraw/zinc/40/13/76/569401376.db2.gz AQQGHDGLVBDLJR-JNSUZQQQSA-N 0 0 425.500 4.620 50 30 IJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000002470828 569404242 /nfs/dbraw/zinc/40/42/42/569404242.db2.gz WLHGTQIAQAACEB-HSZRJFAPSA-N 0 0 430.479 4.670 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000002501853 569406118 /nfs/dbraw/zinc/40/61/18/569406118.db2.gz WACVFNOZAPGSHU-LJQANCHMSA-N 0 0 433.533 4.927 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C1=O)cn2C ZINC000028182453 569408577 /nfs/dbraw/zinc/40/85/77/569408577.db2.gz VKYHRZAQGUHHKK-QHLNFNRCSA-N 0 0 446.547 4.987 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C1=O)cn2C ZINC000028182684 569408787 /nfs/dbraw/zinc/40/87/87/569408787.db2.gz QZOLADXWXZWHPX-YVNNLAQVSA-N 0 0 435.476 4.524 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2ccccc2c1=O ZINC000002624197 569411556 /nfs/dbraw/zinc/41/15/56/569411556.db2.gz SEKOPVLPLJFNTQ-UHFFFAOYSA-N 0 0 441.556 4.904 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1 ZINC000002630575 569412309 /nfs/dbraw/zinc/41/23/09/569412309.db2.gz RDSMCDCNZKJAJL-AWEZNQCLSA-N 0 0 437.594 4.754 50 30 IJEARN Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 ZINC000003233818 569442364 /nfs/dbraw/zinc/44/23/64/569442364.db2.gz GQNMKHOXRPKBOP-UHFFFAOYSA-N 0 0 438.483 4.890 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c1C ZINC000003390063 569449137 /nfs/dbraw/zinc/44/91/37/569449137.db2.gz YKXQLTQIEAZWRJ-UHFFFAOYSA-N 0 0 436.552 4.735 50 30 IJEARN CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1O ZINC000004017851 569458208 /nfs/dbraw/zinc/45/82/08/569458208.db2.gz ATBWANLVTLIXNV-PCLIKHOPSA-N 0 0 441.495 4.909 50 30 IJEARN CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004083506 569458737 /nfs/dbraw/zinc/45/87/37/569458737.db2.gz MNUBULQALPTXLU-MTVQHZRTSA-N 0 0 430.585 4.552 50 30 biogenic IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)c1 ZINC000066437798 569462183 /nfs/dbraw/zinc/46/21/83/569462183.db2.gz OAAJLHYRTRIYQO-UHFFFAOYSA-N 0 0 430.483 4.756 50 30 biogenic IJEARN CSc1nc(NCCOC(=O)c2ccco2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000008844206 569478624 /nfs/dbraw/zinc/47/86/24/569478624.db2.gz QQZOABXLKPJVFV-UHFFFAOYSA-N 0 0 436.537 4.897 50 30 IJEARN CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000009013957 569496622 /nfs/dbraw/zinc/49/66/22/569496622.db2.gz KRNNLBUAWYIMTQ-VOSQQLOXSA-N 0 0 428.489 4.758 50 30 IJEARN N#CCn1c(CN[C@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O ZINC000009170664 569509297 /nfs/dbraw/zinc/50/92/97/569509297.db2.gz MZDNFIJCYVMFDF-NRFANRHFSA-N 0 0 426.545 4.816 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176056 569509696 /nfs/dbraw/zinc/50/96/96/569509696.db2.gz FAARKKYYBRXDSR-LJQANCHMSA-N 0 0 438.480 4.691 50 30 IJEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 ZINC000009250679 569515706 /nfs/dbraw/zinc/51/57/06/569515706.db2.gz ZVILXSWJBHSICQ-OAQYLSRUSA-N 0 0 446.557 4.577 50 30 IJEARN C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C#N ZINC000009256742 569516753 /nfs/dbraw/zinc/51/67/53/569516753.db2.gz LEYRGHDWZOYXKM-CQSZACIVSA-N 0 0 435.534 4.639 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2ccccc2o1 ZINC000009302479 569520830 /nfs/dbraw/zinc/52/08/30/569520830.db2.gz NWWUTNJQSBGSGJ-UHFFFAOYSA-N 0 0 425.539 4.681 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 ZINC000009303762 569521085 /nfs/dbraw/zinc/52/10/85/569521085.db2.gz CDVXYMIVOJQRLL-CQSZACIVSA-N 0 0 448.504 4.725 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009320285 569522583 /nfs/dbraw/zinc/52/25/83/569522583.db2.gz JAFGIOLRCVIFAP-SPLOXXLWSA-N 0 0 446.528 4.812 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000009349738 569524816 /nfs/dbraw/zinc/52/48/16/569524816.db2.gz ORPNPMQEDKBKHR-QHCPKHFHSA-N 0 0 428.488 4.647 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009358982 569525680 /nfs/dbraw/zinc/52/56/80/569525680.db2.gz AKOXBJRPQSOPJG-NRFANRHFSA-N 0 0 443.927 4.742 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009360059 569525764 /nfs/dbraw/zinc/52/57/64/569525764.db2.gz OJQWBXDZJBEYDQ-FQEVSTJZSA-N 0 0 427.928 4.862 50 30 IJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009373816 569527104 /nfs/dbraw/zinc/52/71/04/569527104.db2.gz QSGAXGVGIZOIFV-OBGMXFBLSA-N 0 0 441.483 4.886 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000009379958 569527755 /nfs/dbraw/zinc/52/77/55/569527755.db2.gz UISCJBKKXSBJQP-OAQYLSRUSA-N 0 0 435.863 4.837 50 30 IJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000009428581 569533569 /nfs/dbraw/zinc/53/35/69/569533569.db2.gz BARPMBZSDKCAHV-YUCJCZDXSA-N 0 0 426.300 4.723 50 30 IJEARN CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000009438486 569534949 /nfs/dbraw/zinc/53/49/49/569534949.db2.gz FULPYPUKDPCRQN-MRXNPFEDSA-N 0 0 428.517 4.990 50 30 IJEARN Cc1ccccc1-n1c(SCC(=O)[C@@H](C#N)c2ccccc2)nc2ccccc2c1=O ZINC000009460923 569537010 /nfs/dbraw/zinc/53/70/10/569537010.db2.gz YPHZKMDZQKDHNT-FQEVSTJZSA-N 0 0 425.513 4.663 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009462851 569537351 /nfs/dbraw/zinc/53/73/51/569537351.db2.gz RCDCFHCBNJQQJH-HSZRJFAPSA-N 0 0 428.488 4.962 50 30 IJEARN C=CCn1c(C)cc(C(=O)COc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C ZINC000009544341 569545975 /nfs/dbraw/zinc/54/59/75/569545975.db2.gz RCRWUMJSAQAHBD-UHFFFAOYSA-N 0 0 433.464 4.713 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009601538 569551615 /nfs/dbraw/zinc/55/16/15/569551615.db2.gz UURWCTVNMTVTDF-UHFFFAOYSA-N 0 0 447.879 4.563 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 ZINC000009963124 569575771 /nfs/dbraw/zinc/57/57/71/569575771.db2.gz VSWAWURBELBKNG-UHFFFAOYSA-N 0 0 438.842 4.725 50 30 IJEARN Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C ZINC000010275390 569580320 /nfs/dbraw/zinc/58/03/20/569580320.db2.gz JUOBKMDGDGAULK-AVRWGWEMSA-N 0 0 448.592 4.538 50 30 IJEARN COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1 ZINC000077191862 569585992 /nfs/dbraw/zinc/58/59/92/569585992.db2.gz PHULWCYZWPXGIH-UHFFFAOYSA-N 0 0 447.926 4.532 50 30 IJEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1 ZINC000004302384 132271408 /nfs/dbraw/zinc/27/14/08/132271408.db2.gz UOWRUJGTUKGNKX-UHFFFAOYSA-N 0 0 429.307 4.759 50 30 IJEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000012062178 518585048 /nfs/dbraw/zinc/58/50/48/518585048.db2.gz HCPOICGGWJZHFX-MRXNPFEDSA-N 0 0 428.305 4.600 50 30 IJEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c(=O)c2c1 ZINC000020745833 518617679 /nfs/dbraw/zinc/61/76/79/518617679.db2.gz FWIPRFWZVIKODR-UHFFFAOYSA-N 0 0 446.532 4.666 50 30 IJEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2sccc2C)n1C ZINC000014982680 518653029 /nfs/dbraw/zinc/65/30/29/518653029.db2.gz XIRPBFYKMZPHKF-MRXNPFEDSA-N 0 0 433.002 4.743 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)CC(C)C ZINC000036122143 518752584 /nfs/dbraw/zinc/75/25/84/518752584.db2.gz XENNSMTUKKNKGB-NRFANRHFSA-N 0 0 440.609 4.622 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)CC(C)C ZINC000036122142 518756019 /nfs/dbraw/zinc/75/60/19/518756019.db2.gz XENNSMTUKKNKGB-OAQYLSRUSA-N 0 0 440.609 4.622 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H](C)CC)cc1 ZINC000008442708 518773118 /nfs/dbraw/zinc/77/31/18/518773118.db2.gz AJQRFAISTMRUPR-LJQANCHMSA-N 0 0 442.581 4.580 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S ZINC000013940597 518823980 /nfs/dbraw/zinc/82/39/80/518823980.db2.gz OIQWKOMFSVIHJN-UNOMPAQXSA-N 0 0 426.519 4.869 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S ZINC000013574920 518826476 /nfs/dbraw/zinc/82/64/76/518826476.db2.gz YTDHDOJJHDFMJA-UNOMPAQXSA-N 0 0 442.518 4.570 50 30 IJEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/CCCCCCC(=O)OC ZINC000013477386 518830446 /nfs/dbraw/zinc/83/04/46/518830446.db2.gz STIXHJDOQVONMX-LNZAWAQUSA-N 0 0 445.610 4.639 50 30 IJEARN C=CCNC(=O)/C(=C\c1ccc(OC(C)C)cc1)NC(=O)c1ccc(OCCCC)cc1 ZINC000012436962 518881170 /nfs/dbraw/zinc/88/11/70/518881170.db2.gz QABZLFRRNRFEOC-HKOYGPOVSA-N 0 0 436.552 4.726 50 30 IJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)N(C)Cc2ccccc2)c1 ZINC000037600371 518903691 /nfs/dbraw/zinc/90/36/91/518903691.db2.gz FKKJHUAHUQYVKH-UHFFFAOYSA-N 0 0 445.538 4.929 50 30 IJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345896 518994720 /nfs/dbraw/zinc/99/47/20/518994720.db2.gz CIFUIMNLGPTZSC-XMMPIXPASA-N 0 0 447.579 4.809 50 30 IJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccccc2s1 ZINC000021725991 519006253 /nfs/dbraw/zinc/00/62/53/519006253.db2.gz OITFJCVFCASPNK-MRXNPFEDSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000009137994 519008956 /nfs/dbraw/zinc/00/89/56/519008956.db2.gz IHTLJXFJYXRXST-ZHZULCJRSA-N 0 0 433.558 4.935 50 30 IJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 ZINC000002314575 519082524 /nfs/dbraw/zinc/08/25/24/519082524.db2.gz UWGMECPEJWXJBF-KRWDZBQOSA-N 0 0 428.579 4.831 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)c1C ZINC000035535762 519170767 /nfs/dbraw/zinc/17/07/67/519170767.db2.gz HNMIDZNIJYFFAH-UHFFFAOYSA-N 0 0 444.560 4.668 50 30 IJEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302731 519184033 /nfs/dbraw/zinc/18/40/33/519184033.db2.gz HHUNBELIVWDJOD-MRXNPFEDSA-N 0 0 443.598 4.544 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000012617179 519216052 /nfs/dbraw/zinc/21/60/52/519216052.db2.gz USZFREHFBIBEEA-HNNXBMFYSA-N 0 0 439.606 4.808 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(F)cc1 ZINC000002354072 519223757 /nfs/dbraw/zinc/22/37/57/519223757.db2.gz MKSUPEXKDNLEFG-UHFFFAOYSA-N 0 0 447.333 4.764 50 30 IJEARN C=CCn1c(SCC(=O)c2cccc(Br)c2)nc2sc(CC)cc2c1=O ZINC000013109366 519233746 /nfs/dbraw/zinc/23/37/46/519233746.db2.gz WFZGFEJIHFBIKL-UHFFFAOYSA-N 0 0 449.395 4.944 50 30 IJEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1 ZINC000102992349 519960155 /nfs/dbraw/zinc/96/01/55/519960155.db2.gz XFYBMOPTNLOSFB-UHFFFAOYSA-N 0 0 426.580 4.832 50 30 IJEARN CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000231400908 519984291 /nfs/dbraw/zinc/98/42/91/519984291.db2.gz WYERMHWZXJPBRY-PQZYZXGRSA-N 0 0 442.593 4.847 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1ccco1 ZINC000021722641 520264163 /nfs/dbraw/zinc/26/41/63/520264163.db2.gz PIFMMJFUVOROKI-QFIPXVFZSA-N 0 0 448.548 4.991 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(C3CC3)c2C)C1=O ZINC000008430206 520535173 /nfs/dbraw/zinc/53/51/73/520535173.db2.gz QSGMAAFAVLXJHA-MOSHPQCFSA-N 0 0 438.549 4.992 50 30 IJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)ccc1O ZINC000021349686 520780025 /nfs/dbraw/zinc/78/00/25/520780025.db2.gz PZJBSGHRXXQJNY-IQMFZBJNSA-N 0 0 432.476 4.751 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000019827680 520824170 /nfs/dbraw/zinc/82/41/70/520824170.db2.gz XXQFZXIRZFSRKF-RUZDIDTESA-N 0 0 430.548 4.506 50 30 IJEARN CCC(CC)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671540 521479933 /nfs/dbraw/zinc/47/99/33/521479933.db2.gz RZRMLPVKBAVNKJ-UHFFFAOYSA-N 0 0 440.979 4.791 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002926903 521709726 /nfs/dbraw/zinc/70/97/26/521709726.db2.gz BXFSYCVMJBNURV-JOCHJYFZSA-N 0 0 442.625 4.653 50 30 IJEARN CN(C)N1C(=O)C[C@H](c2ccccc2C(F)(F)F)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000012413963 521942916 /nfs/dbraw/zinc/94/29/16/521942916.db2.gz IPGLIEZMJKUHKI-FUHWJXTLSA-N 0 0 428.454 4.899 50 30 IJEARN COc1cc(C(=O)/C(=C\c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000012619713 522049976 /nfs/dbraw/zinc/04/99/76/522049976.db2.gz UOIAPFDYANOZFP-XDHOZWIPSA-N 0 0 439.471 4.884 50 30 IJEARN COC(=O)c1ccc(CSc2nc(N3CCC(C)CC3)c3c(c2C#N)CCCC3)o1 ZINC000020588461 522051646 /nfs/dbraw/zinc/05/16/46/522051646.db2.gz SEOXDHAVSUPTHF-UHFFFAOYSA-N 0 0 425.554 4.740 50 30 IJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000013552819 522968483 /nfs/dbraw/zinc/96/84/83/522968483.db2.gz UCYUTRZEGUHRIK-MWTRTKDXSA-N 0 0 446.503 4.967 50 30 IJEARN COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccco3)C1=O)OCO2 ZINC000100314562 522996951 /nfs/dbraw/zinc/99/69/51/522996951.db2.gz DDHJLFHPQQLAAL-MIFQQCSCSA-N 0 0 434.473 4.821 50 30 IJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3cccs3)c1)=C2 ZINC000062001450 523027311 /nfs/dbraw/zinc/02/73/11/523027311.db2.gz JFQDEXZDPHKDIJ-UHFFFAOYSA-N 0 0 448.544 4.729 50 30 biogenic IJEARN COc1ccc(-c2nc(S[C@@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)n[nH]2)cc1 ZINC000022132786 523176592 /nfs/dbraw/zinc/17/65/92/523176592.db2.gz MBQWTVFBJYOPTJ-HBBMIWKISA-N 0 0 434.565 4.842 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009360435 523277991 /nfs/dbraw/zinc/27/79/91/523277991.db2.gz CDKMVEZWOUGYSD-LJQANCHMSA-N 0 0 434.319 4.917 50 30 IJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2OC)cc1OC ZINC000009216726 523399214 /nfs/dbraw/zinc/39/92/14/523399214.db2.gz PNLKSSQYNNWELL-DHZHZOJOSA-N 0 0 436.435 4.967 50 30 IJEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc32)c(OC)c1 ZINC000051366785 523440652 /nfs/dbraw/zinc/44/06/52/523440652.db2.gz OETNOTIVCRANGB-YGBOHAQESA-N 0 0 433.533 4.711 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000847668 524051939 /nfs/dbraw/zinc/05/19/39/524051939.db2.gz KIUQBEUCGWSUCI-VWLOTQADSA-N 0 0 431.532 4.969 50 30 IJEARN Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(-c2ccccc2)c3=O)c1 ZINC000002418361 524155704 /nfs/dbraw/zinc/15/57/04/524155704.db2.gz XUIYKLIVRGPEPY-LQKURTRISA-N 0 0 444.498 4.783 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2=N3)c1 ZINC000020327901 524464692 /nfs/dbraw/zinc/46/46/92/524464692.db2.gz OGLLIQUEHJGRJX-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575675 524486601 /nfs/dbraw/zinc/48/66/01/524486601.db2.gz ZDNLRNUHQPEHSK-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN Cc1cccn2c(=O)cc(COC(=O)c3ccccc3SCc3ccc(C#N)cc3)nc12 ZINC000036772101 525459275 /nfs/dbraw/zinc/45/92/75/525459275.db2.gz DOVKTZGBRDDDQW-UHFFFAOYSA-N 0 0 441.512 4.524 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)C1=O)cn2C ZINC000020650911 525597912 /nfs/dbraw/zinc/59/79/12/525597912.db2.gz NGWANGCPNJXOSG-SOAGAIGUSA-N 0 0 432.520 4.883 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C1=O)cn2C ZINC000020646741 525598155 /nfs/dbraw/zinc/59/81/55/525598155.db2.gz VKYHRZAQGUHHKK-RKUVUDOYSA-N 0 0 446.547 4.987 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c1C#N ZINC000057286425 525684750 /nfs/dbraw/zinc/68/47/50/525684750.db2.gz GGZYGNGCVFJKGW-UHFFFAOYSA-N 0 0 443.576 4.705 50 30 IJEARN COc1cccc(/C=C2\Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1OC ZINC000002421032 525768876 /nfs/dbraw/zinc/76/88/76/525768876.db2.gz LNBBFLBGRMDUGE-UUYOSTAYSA-N 0 0 433.416 4.807 50 30 IJEARN Cc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)nc2-c2ccc(C)cc2)cc1 ZINC000002618695 525855557 /nfs/dbraw/zinc/85/55/57/525855557.db2.gz NZSMWLRRBXSPKO-RUZDIDTESA-N 0 0 445.592 4.969 50 30 IJEARN Cc1cc(/C=N/[C@H](CO)[C@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl ZINC000012524631 526095144 /nfs/dbraw/zinc/09/51/44/526095144.db2.gz FKNSKBGQKBTFRA-AYCRRAHRSA-N 0 0 433.335 4.620 50 30 IJEARN COc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000020575669 526138766 /nfs/dbraw/zinc/13/87/66/526138766.db2.gz HMTZOMCIURBNTF-MOSHPQCFSA-N 0 0 440.546 4.551 50 30 IJEARN Fc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1 ZINC000008872946 526355680 /nfs/dbraw/zinc/35/56/80/526355680.db2.gz ATUXJZYBMYSJSN-ZVHZXABRSA-N 0 0 425.899 4.844 50 30 IJEARN N#Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 ZINC000012619196 526717412 /nfs/dbraw/zinc/71/74/12/526717412.db2.gz MCBREMVDBWIKGS-UHFFFAOYSA-N 0 0 440.381 4.511 50 30 IJEARN O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000052537504 526782070 /nfs/dbraw/zinc/78/20/70/526782070.db2.gz BVPMHZWMFNDOBQ-UHFFFAOYSA-N 0 0 449.370 4.624 50 30 IJEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NC[C@H]1CCCO1 ZINC000033324444 526784261 /nfs/dbraw/zinc/78/42/61/526784261.db2.gz NUQLSVGEZZOSBT-OAHLLOKOSA-N 0 0 444.285 4.739 50 30 IJEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(I)c1 ZINC000013476538 527041986 /nfs/dbraw/zinc/04/19/86/527041986.db2.gz QHKCYKRVSRLDQT-NTEUORMPSA-N 0 0 440.693 4.836 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Br)CN(Cc1cccnc1)CO3 ZINC000008992186 527124526 /nfs/dbraw/zinc/12/45/26/527124526.db2.gz SWKQGPCBUPUHGL-FBHDLOMBSA-N 0 0 449.304 4.812 50 30 IJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1CCSC12CC3CC(CC(C3)C1)C2 ZINC000064838242 527137876 /nfs/dbraw/zinc/13/78/76/527137876.db2.gz MDPQOHHLGKITJM-UHFFFAOYSA-N 0 0 425.623 4.510 50 30 IJEARN O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000025693811 527619961 /nfs/dbraw/zinc/61/99/61/527619961.db2.gz XZKCYPWAPBAFOJ-IJIVKGSJSA-N 0 0 441.446 4.813 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000000651873 555523284 /nfs/dbraw/zinc/52/32/84/555523284.db2.gz MAOINNGKGLUBGX-BXKMTCNYSA-N 0 0 435.495 4.759 50 30 IJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 ZINC000000713914 555547952 /nfs/dbraw/zinc/54/79/52/555547952.db2.gz NJRIVMSLQZVJRY-FQEVSTJZSA-N 0 0 440.902 4.823 50 30 IJEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000000714626 555548211 /nfs/dbraw/zinc/54/82/11/555548211.db2.gz UFURXKHEKMHLRH-IBGZPJMESA-N 0 0 442.437 4.660 50 30 IJEARN Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)cc1C ZINC000000879234 555576871 /nfs/dbraw/zinc/57/68/71/555576871.db2.gz RKPCAGWALUWMCB-UHFFFAOYSA-N 0 0 447.560 4.588 50 30 IJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937294 555585928 /nfs/dbraw/zinc/58/59/28/555585928.db2.gz CMYRDBALZSJNJN-SCLBCKFNSA-N 0 0 434.565 4.733 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cscc1C#Cc1ccccc1 ZINC000001032524 555606535 /nfs/dbraw/zinc/60/65/35/555606535.db2.gz YNLJBVFASBETLZ-HSZRJFAPSA-N 0 0 431.557 4.925 50 30 IJEARN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1OCC ZINC000001093306 555627491 /nfs/dbraw/zinc/62/74/91/555627491.db2.gz AGXZXZVTBIKJPF-UFFVCSGVSA-N 0 0 438.265 4.921 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001121258 555637944 /nfs/dbraw/zinc/63/79/44/555637944.db2.gz GHBGSLKJPAOSOD-HSZRJFAPSA-N 0 0 446.503 4.523 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 ZINC000001154188 555657761 /nfs/dbraw/zinc/65/77/61/555657761.db2.gz UZZYXEALCGUJPD-JOCHJYFZSA-N 0 0 432.451 4.791 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1 ZINC000001414724 555694971 /nfs/dbraw/zinc/69/49/71/555694971.db2.gz XATZCNUFQJUAHZ-XMMPIXPASA-N 0 0 437.499 4.692 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002055147 555730339 /nfs/dbraw/zinc/73/03/39/555730339.db2.gz OVCXGWGHROAAMG-QFIPXVFZSA-N 0 0 425.525 4.559 50 30 IJEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 ZINC000002237127 555760889 /nfs/dbraw/zinc/76/08/89/555760889.db2.gz SPZMRZBWUXBBPQ-MFKUBSTISA-N 0 0 448.548 4.553 50 30 IJEARN COc1cc2nc(N=CNc3nc4cc(OC)c(OC)cc4s3)sc2cc1OC ZINC000002546353 555786996 /nfs/dbraw/zinc/78/69/96/555786996.db2.gz AAKZQBUAWYNTSZ-UHFFFAOYSA-N 0 0 430.511 4.712 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 ZINC000002771728 555816101 /nfs/dbraw/zinc/81/61/01/555816101.db2.gz ZRSZPQVCDJOBPT-BVZFJXPGSA-N 0 0 447.531 4.716 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002792817 555821658 /nfs/dbraw/zinc/82/16/58/555821658.db2.gz PLDDISPXAIJEIL-QRQCRPRQSA-N 0 0 443.590 4.751 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000002981071 555872163 /nfs/dbraw/zinc/87/21/63/555872163.db2.gz QXFRIEMZWNOFRY-DEOSSOPVSA-N 0 0 433.504 4.636 50 30 IJEARN NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1Cc1cccc(F)c1 ZINC000034770052 555892684 /nfs/dbraw/zinc/89/26/84/555892684.db2.gz YEXZNJPUYCZLID-UHFFFAOYSA-N 0 0 433.430 4.680 50 30 IJEARN COc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(NCc3ccco3)n2)cc1 ZINC000006156945 556078571 /nfs/dbraw/zinc/07/85/71/556078571.db2.gz BCGGDKRNZTWJQM-DHRITJCHSA-N 0 0 449.902 4.928 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)c(OC)c1 ZINC000006190882 556080059 /nfs/dbraw/zinc/08/00/59/556080059.db2.gz IUKKHBHZUAILCP-BVZFJXPGSA-N 0 0 444.535 4.834 50 30 IJEARN COc1ccc(CCN2C(=O)CS/C2=N\c2cc(Cl)cc(Cl)c2)cc1OC ZINC000008648017 556195714 /nfs/dbraw/zinc/19/57/14/556195714.db2.gz GHXXGCHWYGOXRA-QOCHGBHMSA-N 0 0 425.337 4.816 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000009064993 556244489 /nfs/dbraw/zinc/24/44/89/556244489.db2.gz KNRIHXLPQPTOKK-QGZVFWFLSA-N 0 0 426.519 4.613 50 30 IJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009184893 556250113 /nfs/dbraw/zinc/25/01/13/556250113.db2.gz VFHSFSHCDXNRSS-DEOSSOPVSA-N 0 0 442.515 4.956 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009313315 556280286 /nfs/dbraw/zinc/28/02/86/556280286.db2.gz FQCFGEMCSAOZGA-IBGZPJMESA-N 0 0 435.277 4.627 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009487350 556294479 /nfs/dbraw/zinc/29/44/79/556294479.db2.gz CQRXYYUIMYNRJC-OSPHWJPCSA-N 0 0 443.499 4.732 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000009559929 556298860 /nfs/dbraw/zinc/29/88/60/556298860.db2.gz NHTKZPDGMVMUGO-KGLIPLIRSA-N 0 0 429.875 4.501 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)c1 ZINC000009559986 556299187 /nfs/dbraw/zinc/29/91/87/556299187.db2.gz SOUSILJDXCIZMZ-WFASDCNBSA-N 0 0 429.875 4.501 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000013940690 556338011 /nfs/dbraw/zinc/33/80/11/556338011.db2.gz QEJKSXGMRYAGGU-MFOYZWKCSA-N 0 0 429.881 4.612 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000013942914 556340410 /nfs/dbraw/zinc/34/04/10/556340410.db2.gz FFZAHGTTWKYRAE-YVLHZVERSA-N 0 0 431.897 4.598 50 30 IJEARN Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3Cl)c(NCc3ccco3)nc12 ZINC000011617319 556342742 /nfs/dbraw/zinc/34/27/42/556342742.db2.gz CKOHHFPJOKSVKB-FSJBWODESA-N 0 0 437.843 4.520 50 30 IJEARN CC(C)CCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828719 556413266 /nfs/dbraw/zinc/41/32/66/556413266.db2.gz NGQJUOWKRCNRII-LJQANCHMSA-N 0 0 428.945 4.780 50 30 IJEARN Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1CCCCCC1 ZINC000014360997 556414782 /nfs/dbraw/zinc/41/47/82/556414782.db2.gz XXUIYJFOOYDSNQ-UHFFFAOYSA-N 0 0 446.960 4.729 50 30 IJEARN O=C1Nc2c(cc(Br)cc2Br)C1=NNc1cccc2cccnc21 ZINC000015018317 556486831 /nfs/dbraw/zinc/48/68/31/556486831.db2.gz ZQEOTIBVLKQBMD-UHFFFAOYSA-N 0 0 446.102 4.528 50 30 IJEARN O/N=C1/C[C@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@H]2CO[C@@H]1O2 ZINC000015240715 556513269 /nfs/dbraw/zinc/51/32/69/556513269.db2.gz CRCGPAKBIIZFSD-UXHRZBOJSA-N 0 0 447.438 4.752 50 30 IJEARN N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)NC1=O ZINC000015931956 556565475 /nfs/dbraw/zinc/56/54/75/556565475.db2.gz XITMCLJJMLTSDT-YBEGLDIGSA-N 0 0 448.729 4.896 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2cccc(SC)c2)c1C ZINC000032972217 556590030 /nfs/dbraw/zinc/59/00/30/556590030.db2.gz IMIYXIGGULMZLM-UHFFFAOYSA-N 0 0 435.597 4.948 50 30 IJEARN C=CCOc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC ZINC000016196221 556590398 /nfs/dbraw/zinc/59/03/98/556590398.db2.gz PHJQRKRTISJUDI-RUZDIDTESA-N 0 0 440.499 4.908 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCCc1c(C)nn(CC)c1C ZINC000032973338 556593905 /nfs/dbraw/zinc/59/39/05/556593905.db2.gz YAAVRYLECABXJE-UHFFFAOYSA-N 0 0 435.547 4.662 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2 ZINC000016345755 556601015 /nfs/dbraw/zinc/60/10/15/556601015.db2.gz VVFIYCJBMIZNSO-HNNXBMFYSA-N 0 0 446.370 4.599 50 30 IJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC ZINC000016426797 556606843 /nfs/dbraw/zinc/60/68/43/556606843.db2.gz AEBFZVHZUCZKIT-WBVHZDCISA-N 0 0 425.912 4.752 50 30 IJEARN Oc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)nc3ccccc32)c(O)c1 ZINC000016677644 556622693 /nfs/dbraw/zinc/62/26/93/556622693.db2.gz LXRLPWLHIPZERK-FSJBWODESA-N 0 0 435.281 4.917 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000016805738 556643629 /nfs/dbraw/zinc/64/36/29/556643629.db2.gz ZZXAORQHQBLPGJ-NRFANRHFSA-N 0 0 441.911 4.520 50 30 IJEARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)c2ccccc2C1=O ZINC000100772871 556668907 /nfs/dbraw/zinc/66/89/07/556668907.db2.gz PJHAMZUNHGHSEY-BRJLIKDPSA-N 0 0 433.485 4.998 50 30 IJEARN Cc1cc(C)c(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)c(C)c1 ZINC000018008360 556681173 /nfs/dbraw/zinc/68/11/73/556681173.db2.gz GEVFFJYEEPSENG-QYQHSDTDSA-N 0 0 446.528 4.688 50 30 IJEARN O=C(NCCc1ccccc1)c1c2c(sc1/N=C1\C(=O)Nc3ccccc31)CCCC2 ZINC000018043466 556682275 /nfs/dbraw/zinc/68/22/75/556682275.db2.gz WKVSORVFMULQOF-UHFFFAOYSA-N 0 0 429.545 4.672 50 30 aggregator IJEARN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1O ZINC000018272438 556689135 /nfs/dbraw/zinc/68/91/35/556689135.db2.gz FVJXMTVRDHWMBH-LZYBPNLTSA-N 0 0 437.290 4.584 50 30 IJEARN COc1ccc(N=C2S/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252620161 556692341 /nfs/dbraw/zinc/69/23/41/556692341.db2.gz LYMITISHXLHCNP-GXTKKWAKSA-N 0 0 434.477 4.628 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000019138024 556706477 /nfs/dbraw/zinc/70/64/77/556706477.db2.gz VEDVEKFPKZGQRZ-OAQYLSRUSA-N 0 0 435.911 4.514 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019228292 556717445 /nfs/dbraw/zinc/71/74/45/556717445.db2.gz QFXJORXBXILPEJ-QHCPKHFHSA-N 0 0 446.503 4.942 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 ZINC000206589617 556767693 /nfs/dbraw/zinc/76/76/93/556767693.db2.gz VUKCCFWUEPCRKK-ZHRRBRCNSA-N 0 0 432.875 4.816 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019646085 556840228 /nfs/dbraw/zinc/84/02/28/556840228.db2.gz LHOPGBMTJNPIDZ-AVRWGWEMSA-N 0 0 447.531 4.629 50 30 IJEARN CCCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2sc(C)c(C)c2c1=O ZINC000020048619 556974198 /nfs/dbraw/zinc/97/41/98/556974198.db2.gz JWGLVWUETYGLJM-UHFFFAOYSA-N 0 0 440.594 4.672 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)ccc1C ZINC000046127754 557038721 /nfs/dbraw/zinc/03/87/21/557038721.db2.gz BRZFWQDJOUSENZ-UHFFFAOYSA-N 0 0 443.551 4.870 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046128629 557039379 /nfs/dbraw/zinc/03/93/79/557039379.db2.gz FHEYQWXZUGFQPO-UHFFFAOYSA-N 0 0 430.508 4.506 50 30 IJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nc2ccc(OC)cc2s1 ZINC000033271565 557049382 /nfs/dbraw/zinc/04/93/82/557049382.db2.gz ORHHAKWXXIXQQL-KRWDZBQOSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033271587 557049504 /nfs/dbraw/zinc/04/95/04/557049504.db2.gz ZTBFXNMKXIEXHN-SFHVURJKSA-N 0 0 446.532 4.838 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 ZINC000048303612 557058685 /nfs/dbraw/zinc/05/86/85/557058685.db2.gz KUCFPWGROIURAO-ZRDIBKRKSA-N 0 0 431.488 4.856 50 30 IJEARN COc1ccc(O[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000048324946 557065561 /nfs/dbraw/zinc/06/55/61/557065561.db2.gz WZXWQCHQXCWHIV-CLJLJLNGSA-N 0 0 437.499 4.622 50 30 IJEARN Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c(C)c1 ZINC000033317857 557099269 /nfs/dbraw/zinc/09/92/69/557099269.db2.gz FMPXUQNACDSAMJ-UHFFFAOYSA-N 0 0 442.588 4.859 50 30 IJEARN C=CCN(C(=O)CSc1nnc2c3ccccc3nc(-c3ccco3)n12)c1ccccc1 ZINC000033328807 557112419 /nfs/dbraw/zinc/11/24/19/557112419.db2.gz SNTQLMMQARQUFI-UHFFFAOYSA-N 0 0 441.516 4.849 50 30 IJEARN N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 ZINC000000639728 557123820 /nfs/dbraw/zinc/12/38/20/557123820.db2.gz CAWAECQPZRVLOM-AREMUKBSSA-N 0 0 441.556 4.822 50 30 IJEARN N#Cc1c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 ZINC000000670039 557131852 /nfs/dbraw/zinc/13/18/52/557131852.db2.gz CKIGXKFLTYFZIJ-OAQYLSRUSA-N 0 0 429.545 4.998 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000009271664 557141573 /nfs/dbraw/zinc/14/15/73/557141573.db2.gz IXMQMYPHQOEQDB-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Cl)cc1)sc1c2CCC1 ZINC000000784804 557184906 /nfs/dbraw/zinc/18/49/06/557184906.db2.gz AWLFGHPZTBERGX-UHFFFAOYSA-N 0 0 431.970 4.517 50 30 IJEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccccc4Cl)o3)NC2=O)cc1 ZINC000011565463 557201525 /nfs/dbraw/zinc/20/15/25/557201525.db2.gz VVPUHMBYBNRFMQ-FINLKQIMSA-N 0 0 439.924 4.773 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796034 557204423 /nfs/dbraw/zinc/20/44/23/557204423.db2.gz HLABBLWHSBJUNG-QHCPKHFHSA-N 0 0 447.487 4.513 50 30 IJEARN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1ccc(C(=O)NCCCCc2ccccc2)cc1 ZINC000023317029 557215291 /nfs/dbraw/zinc/21/52/91/557215291.db2.gz YVIWZSJGSPUMRC-UHFFFAOYSA-N 0 0 440.547 4.824 50 30 IJEARN COc1ccc(N2C(=O)C[C@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000100052147 557217522 /nfs/dbraw/zinc/21/75/22/557217522.db2.gz OEZHVAZOZSUVCH-NRFANRHFSA-N 0 0 431.517 4.860 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000100076995 557230256 /nfs/dbraw/zinc/23/02/56/557230256.db2.gz WMTQEIHFGXCMFR-OHYPFYFLSA-N 0 0 438.575 4.546 50 30 IJEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)c1 ZINC000097964551 557231055 /nfs/dbraw/zinc/23/10/55/557231055.db2.gz RNKZJHVBSWKOEO-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(OC(F)(F)F)cc3)C12 ZINC000018200280 557248973 /nfs/dbraw/zinc/24/89/73/557248973.db2.gz OCYUKORSYZZUAQ-SGTLLEGYSA-N 0 0 432.427 4.654 50 30 IJEARN CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC ZINC000101140847 557261768 /nfs/dbraw/zinc/26/17/68/557261768.db2.gz BAVHWPWMOMSXRK-UHFFFAOYSA-N 0 0 443.503 4.646 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000100575933 557265388 /nfs/dbraw/zinc/26/53/88/557265388.db2.gz XWHJADRWMYSNDZ-CJAUYULYSA-N 0 0 447.531 4.547 50 30 IJEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000100577076 557265393 /nfs/dbraw/zinc/26/53/93/557265393.db2.gz IXLRRQNNBCKPEE-QHCPKHFHSA-N 0 0 433.504 4.555 50 30 biogenic IJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973069 557319756 /nfs/dbraw/zinc/31/97/56/557319756.db2.gz AZJLHBNUCHTCGE-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc(C(F)(F)F)c1 ZINC000100128038 557330237 /nfs/dbraw/zinc/33/02/37/557330237.db2.gz LXADAEFMDHKHSL-UHFFFAOYSA-N 0 0 434.377 4.810 50 30 IJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102489519 557332276 /nfs/dbraw/zinc/33/22/76/557332276.db2.gz FQBWXBMYQJLFMV-YUAKHZOXSA-N 0 0 425.550 4.646 50 30 IJEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100140118 557333930 /nfs/dbraw/zinc/33/39/30/557333930.db2.gz MPGYJZBDUQKJFD-IBGZPJMESA-N 0 0 430.548 4.997 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102611034 557358957 /nfs/dbraw/zinc/35/89/57/557358957.db2.gz IKUXGISHKUBTGF-HOGKFDNTSA-N 0 0 449.890 4.984 50 30 IJEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102616964 557359320 /nfs/dbraw/zinc/35/93/20/557359320.db2.gz WOILIWUZMYATCG-DPEHCCBOSA-N 0 0 443.937 4.540 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102702813 557365803 /nfs/dbraw/zinc/36/58/03/557365803.db2.gz YCZYTDVJXHBUDS-ZHHPLPSFSA-N 0 0 428.488 4.840 50 30 IJEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000102732368 557371820 /nfs/dbraw/zinc/37/18/20/557371820.db2.gz GPIRFCWEXVACIT-YDJIHCHBSA-N 0 0 438.867 4.580 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000102735414 557372784 /nfs/dbraw/zinc/37/27/84/557372784.db2.gz OHEPDELVJWIOSI-CBLITQMPSA-N 0 0 431.513 4.693 50 30 IJEARN CCCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)ccc1F ZINC000102770811 557381738 /nfs/dbraw/zinc/38/17/38/557381738.db2.gz SZYOAAYHZWORAA-HDICACEKSA-N 0 0 426.598 4.583 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102797591 557389084 /nfs/dbraw/zinc/38/90/84/557389084.db2.gz UZSQVNBYKVYNJN-GROYHEBESA-N 0 0 425.535 4.658 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000102874605 557396553 /nfs/dbraw/zinc/39/65/53/557396553.db2.gz VYDNCOOIQQCEHC-ZHHPLPSFSA-N 0 0 446.478 4.631 50 30 IJEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000100262215 557396701 /nfs/dbraw/zinc/39/67/01/557396701.db2.gz LVIZQIQQGJMMIR-WZTHKDHVSA-N 0 0 441.862 4.949 50 30 IJEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331890 557400268 /nfs/dbraw/zinc/40/02/68/557400268.db2.gz DEPVNDFPCAUFKJ-BEWKRWDNSA-N 0 0 441.483 4.886 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439772 557403368 /nfs/dbraw/zinc/40/33/68/557403368.db2.gz YBVNZUFHNRNDAC-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102882078 557408152 /nfs/dbraw/zinc/40/81/52/557408152.db2.gz GURUIONECLTQPU-WOOAAIBNSA-N 0 0 438.480 4.534 50 30 IJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3)sc2c1 ZINC000102932609 557413156 /nfs/dbraw/zinc/41/31/56/557413156.db2.gz WJKBRXZPOGJMOR-LFVOPCPISA-N 0 0 448.525 4.993 50 30 IJEARN Cc1cc(C)cc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4F)CC3)C2=O)c1 ZINC000103606735 557439747 /nfs/dbraw/zinc/43/97/47/557439747.db2.gz WTQFWBTUUIUMTB-WCTVFOPTSA-N 0 0 442.538 4.690 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 ZINC000103746202 557441259 /nfs/dbraw/zinc/44/12/59/557441259.db2.gz DNKFNZHFMHJZBQ-SLEBQGDGSA-N 0 0 446.528 4.628 50 30 IJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl ZINC000104134042 557451128 /nfs/dbraw/zinc/45/11/28/557451128.db2.gz QKFDQSGLVSSVKL-CYBMUJFWSA-N 0 0 426.259 4.726 50 30 IJEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(Cl)cc1 ZINC000045939380 557548343 /nfs/dbraw/zinc/54/83/43/557548343.db2.gz GOWALWOFHFFBKD-UHFFFAOYSA-N 0 0 429.307 4.604 50 30 IJEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2ccncc2)cc1OC ZINC000045939512 557548352 /nfs/dbraw/zinc/54/83/52/557548352.db2.gz QBPAIEHXTQCNON-UHFFFAOYSA-N 0 0 446.551 4.794 50 30 IJEARN Cc1nnc(-c2cccc(C(=O)OCc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)o1 ZINC000225489092 557729092 /nfs/dbraw/zinc/72/90/92/557729092.db2.gz XRFHQFBQDNMRQH-UHFFFAOYSA-N 0 0 434.267 4.977 50 30 IJEARN COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)sc2cccc(F)c21 ZINC000018529135 557829326 /nfs/dbraw/zinc/82/93/26/557829326.db2.gz QIUAZWACZJXCNT-NSHDSACASA-N 0 0 446.887 4.896 50 30 IJEARN CCCCN(CCCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000002470896 562928165 /nfs/dbraw/zinc/92/81/65/562928165.db2.gz JSBJOAJMIVOQGN-UHFFFAOYSA-N 0 0 426.582 4.774 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)sc2C1 ZINC000002884936 562930424 /nfs/dbraw/zinc/93/04/24/562930424.db2.gz JSHUSAUTBUYTBE-GFCCVEGCSA-N 0 0 436.503 4.867 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000004041671 562941329 /nfs/dbraw/zinc/94/13/29/562941329.db2.gz XGDCITZKJUDPQM-QFIPXVFZSA-N 0 0 448.475 4.562 50 30 IJEARN COC(=O)c1sc(NC(=O)c2c(C)onc2-c2c(F)cccc2Cl)c(C#N)c1C ZINC000001054791 568653653 /nfs/dbraw/zinc/65/36/53/568653653.db2.gz UGQYQPRQRMSPMC-UHFFFAOYSA-N 0 0 433.848 4.723 50 30 IJEARN Cc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)o1 ZINC000001058936 568655229 /nfs/dbraw/zinc/65/52/29/568655229.db2.gz QBOACJKCBDMOEX-NTUHNPAUSA-N 0 0 429.666 4.907 50 30 IJEARN N#Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)c(F)c4)C3=O)cc2)c1 ZINC000034734048 568737598 /nfs/dbraw/zinc/73/75/98/568737598.db2.gz MLRVBPXTEWVCNY-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN N#Cc1ccc(CN2CCCN(c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000034734425 568737599 /nfs/dbraw/zinc/73/75/99/568737599.db2.gz ZPLIVAVUUNDOLP-UHFFFAOYSA-N 0 0 442.494 4.711 50 30 IJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc(Br)cc3)cc2)nc1 ZINC000004047982 568759869 /nfs/dbraw/zinc/75/98/69/568759869.db2.gz YCPWTEZKIYIHNV-SSDVNMTOSA-N 0 0 427.258 4.777 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000001241713 568774570 /nfs/dbraw/zinc/77/45/70/568774570.db2.gz IESPFPXQTHMWEY-XNQWGTPPSA-N 0 0 439.566 4.864 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016730585 568792356 /nfs/dbraw/zinc/79/23/56/568792356.db2.gz VWSQXGILLQTQLB-XMMPIXPASA-N 0 0 449.547 4.990 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)SC1=S ZINC000008397479 568812771 /nfs/dbraw/zinc/81/27/71/568812771.db2.gz LYYKGVKFBVSRLB-LICLKQGHSA-N 0 0 443.462 4.683 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc2c1 ZINC000009409528 568818692 /nfs/dbraw/zinc/81/86/92/568818692.db2.gz WVALLBZVKYQNFB-UHFFFAOYSA-N 0 0 434.492 4.586 50 30 IJEARN O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1F ZINC000009892574 568819483 /nfs/dbraw/zinc/81/94/83/568819483.db2.gz FPZRNWZQSVYLFU-UHFFFAOYSA-N 0 0 447.285 4.591 50 30 IJEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000011714804 568820795 /nfs/dbraw/zinc/82/07/95/568820795.db2.gz ONZOAWQVLOZGPO-HXUWFJFHSA-N 0 0 443.465 4.563 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc32)C1=O ZINC000013880804 568824327 /nfs/dbraw/zinc/82/43/27/568824327.db2.gz XRQCMMABCXUOSA-HMAPJEAMSA-N 0 0 444.468 4.997 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)cc2)SC1=S ZINC000015800324 568828636 /nfs/dbraw/zinc/82/86/36/568828636.db2.gz TWFIRWOFMHDFLR-HKWRFOASSA-N 0 0 427.547 4.540 50 30 IJEARN C=C(C)Cn1c(SCC(=C)Br)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000985041 568832553 /nfs/dbraw/zinc/83/25/53/568832553.db2.gz ZQFJAOBKJSMPRJ-UHFFFAOYSA-N 0 0 441.416 4.886 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O ZINC000001147496 568832938 /nfs/dbraw/zinc/83/29/38/568832938.db2.gz OIIMUJGIQAFRLH-UHFFFAOYSA-N 0 0 449.985 4.654 50 30 IJEARN C=C(C)COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OC ZINC000001193595 568833248 /nfs/dbraw/zinc/83/32/48/568833248.db2.gz WPFVNGBPBYUJOM-PXNMLYILSA-N 0 0 428.828 4.556 50 30 IJEARN CCOc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1 ZINC000001445966 568833773 /nfs/dbraw/zinc/83/37/73/568833773.db2.gz YYUTXXMBHSAWJZ-IBGZPJMESA-N 0 0 432.636 4.714 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O ZINC000002394026 568835002 /nfs/dbraw/zinc/83/50/02/568835002.db2.gz PJKSVLDUCVTZTL-UHFFFAOYSA-N 0 0 427.595 4.917 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1Cl ZINC000002447350 568835817 /nfs/dbraw/zinc/83/58/17/568835817.db2.gz ATSYHNXOWKXJDZ-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)C1=NNc1ccc(C(=O)OC(C)C)cc1 ZINC000252628349 568902769 /nfs/dbraw/zinc/90/27/69/568902769.db2.gz SOFFJAQISHPOEQ-UHFFFAOYSA-N 0 0 444.491 4.957 50 30 IJEARN CCCC1N=NC(=S)N1N=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000001916326 568922703 /nfs/dbraw/zinc/92/27/03/568922703.db2.gz RCUZLKVRJXIELH-CIAFOILYSA-N 0 0 431.359 4.743 50 30 IJEARN CCOC(=O)c1sc(/N=C/c2ccc(N(CC)CC)cc2O)c(C(=O)OCC)c1C ZINC000001947956 568923660 /nfs/dbraw/zinc/92/36/60/568923660.db2.gz OOBXXAOSABWKSE-YDZHTSKRSA-N 0 0 432.542 4.712 50 30 IJEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2cccs2)c1 ZINC000089814022 569165140 /nfs/dbraw/zinc/16/51/40/569165140.db2.gz NELJGZPOFNLHOD-JTHBVZDNSA-N 0 0 432.545 4.927 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c(OC)c1 ZINC000002154927 569187400 /nfs/dbraw/zinc/18/74/00/569187400.db2.gz CCLKGULYEIASJC-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN CCN(CC)c1nc(N=NCc2c(O)ccc3ccccc32)nc(Nc2ccccc2)n1 ZINC000252602701 569194074 /nfs/dbraw/zinc/19/40/74/569194074.db2.gz FJMMTTSCQBKPGC-UHFFFAOYSA-N 0 0 427.512 4.766 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252623363 569202072 /nfs/dbraw/zinc/20/20/72/569202072.db2.gz OPHBSCZBWVXKMO-OAQYLSRUSA-N 0 0 435.549 4.652 50 30 IJEARN COc1cc2c(cc1/C=C1\SC(=Nc3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000252624434 569202618 /nfs/dbraw/zinc/20/26/18/569202618.db2.gz PNUXZIPIYUDPNI-DRJAIGKASA-N 0 0 436.411 4.677 50 30 IJEARN Cc1c(N=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)c(=O)n(-c2ccccc2)n1C ZINC000252625916 569203180 /nfs/dbraw/zinc/20/31/80/569203180.db2.gz QRZRPPBQXMUZKR-UHFFFAOYSA-N 0 0 429.505 4.856 50 30 IJEARN COc1cc(C=Nc2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252626591 569203428 /nfs/dbraw/zinc/20/34/28/569203428.db2.gz RBUBAJJNXKVZBQ-UHFFFAOYSA-N 0 0 438.352 4.963 50 30 IJEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002245526 569214229 /nfs/dbraw/zinc/21/42/29/569214229.db2.gz WPZRKEXFIOTGJQ-RWPZCVJISA-N 0 0 428.540 4.702 50 30 IJEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002249001 569214689 /nfs/dbraw/zinc/21/46/89/569214689.db2.gz WJQSTJYBBPVTDB-CCVNUDIWSA-N 0 0 428.540 4.558 50 30 IJEARN N#Cc1c(NC(=O)c2cc(I)ccc2Cl)sc2c1CCC2 ZINC000009553978 569297338 /nfs/dbraw/zinc/29/73/38/569297338.db2.gz RRRZMXUYPMOJJI-UHFFFAOYSA-N 0 0 428.682 4.619 50 30 IJEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccccc1 ZINC000002312885 569272994 /nfs/dbraw/zinc/27/29/94/569272994.db2.gz PRAONMUTUSMNFK-OAQYLSRUSA-N 0 0 429.568 4.960 50 30 IJEARN C=CCOC(=O)c1c(N)oc2c1cc1oc(N)c(C(=O)OCC=C)c1c2-c1ccccc1 ZINC000002329928 569274575 /nfs/dbraw/zinc/27/45/75/569274575.db2.gz RFKVHCWYAYTCCK-UHFFFAOYSA-N 0 0 432.432 4.696 50 30 IJEARN COc1ccc(-c2c3c(nc(SCC(=O)Nc4cccc(F)c4)c2C#N)CCC3)cc1 ZINC000000663218 569284901 /nfs/dbraw/zinc/28/49/01/569284901.db2.gz ASYYBQYZEVSXTN-UHFFFAOYSA-N 0 0 433.508 4.987 50 30 IJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)c1 ZINC000002389361 569296168 /nfs/dbraw/zinc/29/61/68/569296168.db2.gz MPQGTYYGZLXRSD-DHRITJCHSA-N 0 0 426.505 4.671 50 30 IJEARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000012982884 569305686 /nfs/dbraw/zinc/30/56/86/569305686.db2.gz CQQCSOBBLQMOAP-UHFFFAOYSA-N 0 0 436.968 4.602 50 30 IJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4n3CCCCC4)sc2C1 ZINC000013109759 569310115 /nfs/dbraw/zinc/31/01/15/569310115.db2.gz VNYSKOCHYKUPBZ-CQSZACIVSA-N 0 0 443.642 4.819 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Nc3cccc(F)c3)s1)CCC2 ZINC000013117823 569311034 /nfs/dbraw/zinc/31/10/34/569311034.db2.gz CBIDXNYFVNJOFX-UHFFFAOYSA-N 0 0 431.543 4.573 50 30 IJEARN CCn1cnnc1-c1cccc(NC(=O)C(F)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000328590029 569316824 /nfs/dbraw/zinc/31/68/24/569316824.db2.gz XAIBSCPTUCZNPR-UHFFFAOYSA-N 0 0 449.502 4.835 50 30 IJEARN COc1cc(CCO)ccc1NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 ZINC000328594435 569317626 /nfs/dbraw/zinc/31/76/26/569317626.db2.gz JTFGILVONNZXBB-UHFFFAOYSA-N 0 0 430.913 4.834 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c(C#N)c1-c1cccs1 ZINC000019852345 569330380 /nfs/dbraw/zinc/33/03/80/569330380.db2.gz SSECNGCWEPGGKT-UHFFFAOYSA-N 0 0 443.916 4.659 50 30 IJEARN COc1ccc(/C=C/C(=O)c2ccc(N3Cc4ccc(OC)c(OC)c4C3=O)cc2)cc1 ZINC000020247864 569358324 /nfs/dbraw/zinc/35/83/24/569358324.db2.gz FMYOMTWGAPODPH-MKMNVTDBSA-N 0 0 429.472 4.769 50 30 IJEARN CCCCOc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000096572519 569401418 /nfs/dbraw/zinc/40/14/18/569401418.db2.gz MZKRQYYRZZYHHR-CYXNTTPDSA-N 0 0 441.531 4.864 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccc(C)c2)cc1 ZINC000002624379 569411524 /nfs/dbraw/zinc/41/15/24/569411524.db2.gz IPZMPOWEMSGQMU-DEOSSOPVSA-N 0 0 433.581 4.698 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002629859 569412111 /nfs/dbraw/zinc/41/21/11/569412111.db2.gz KNNOMBRTEBTMRB-GOEBONIOSA-N 0 0 443.594 4.691 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(F)(F)F)cn3)n2)cc1 ZINC000215710961 569413260 /nfs/dbraw/zinc/41/32/60/569413260.db2.gz XJSLEQIPQZMWNW-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN CC[C@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002751013 569420181 /nfs/dbraw/zinc/42/01/81/569420181.db2.gz PQFLATZTAZEPFL-INIZCTEOSA-N 0 0 448.577 4.827 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2F)o1 ZINC000002770038 569420822 /nfs/dbraw/zinc/42/08/22/569420822.db2.gz KOJFDJMODDMYPI-QHCPKHFHSA-N 0 0 443.446 4.668 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3c(Cl)cccc3Cl)o2)cnn1C ZINC000002798160 569422136 /nfs/dbraw/zinc/42/21/36/569422136.db2.gz GJBZAQXXSLQFEL-YSURURNPSA-N 0 0 435.311 4.789 50 30 IJEARN N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002806868 569422777 /nfs/dbraw/zinc/42/27/77/569422777.db2.gz YJXLGIXDYRKYGB-UHFFFAOYSA-N 0 0 448.382 4.871 50 30 IJEARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000003010973 569435309 /nfs/dbraw/zinc/43/53/09/569435309.db2.gz WWECYCCQMOLQFC-IEBWSBKVSA-N 0 0 441.413 4.676 50 30 IJEARN CCCCCCCCNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F ZINC000003020921 569435922 /nfs/dbraw/zinc/43/59/22/569435922.db2.gz SZELNIZFFBCYTB-UHFFFAOYSA-N 0 0 432.561 4.667 50 30 IJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000003041371 569438412 /nfs/dbraw/zinc/43/84/12/569438412.db2.gz DAJYRBXJIKBRBJ-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN CN(/C=C/C(=O)c1ccc(Br)cc1)OC(=O)c1cccc(C(F)(F)F)c1 ZINC000003118753 569440425 /nfs/dbraw/zinc/44/04/25/569440425.db2.gz UVLSKRQEBBNSJN-MDZDMXLPSA-N 0 0 428.204 4.868 50 30 IJEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCc1nnc(-c2cccs2)o1 ZINC000003444567 569451342 /nfs/dbraw/zinc/45/13/42/569451342.db2.gz HFKZOAKHMDMYBG-UHFFFAOYSA-N 0 0 428.564 4.925 50 30 IJEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000032526292 569462013 /nfs/dbraw/zinc/46/20/13/569462013.db2.gz PGFAKYRFEUCOQY-FQEVSTJZSA-N 0 0 436.515 4.837 50 30 IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)c1 ZINC000066437600 569462146 /nfs/dbraw/zinc/46/21/46/569462146.db2.gz LLSICIDIEHUXDS-UHFFFAOYSA-N 0 0 430.483 4.756 50 30 biogenic IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc1 ZINC000066437679 569462199 /nfs/dbraw/zinc/46/21/99/569462199.db2.gz FFIAIKRMIZPEFU-UHFFFAOYSA-N 0 0 430.483 4.756 50 30 IJEARN COc1ccc(OC)c(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 ZINC000067258954 569466215 /nfs/dbraw/zinc/46/62/15/569466215.db2.gz VADCHKRQIXTVFT-UHFFFAOYSA-N 0 0 429.501 4.567 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008740788 569472890 /nfs/dbraw/zinc/47/28/90/569472890.db2.gz XGAFVXPCIAKNQR-HSZRJFAPSA-N 0 0 428.488 4.960 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000008827400 569477607 /nfs/dbraw/zinc/47/76/07/569477607.db2.gz FDXFVVSIYPWKFQ-FQEVSTJZSA-N 0 0 430.485 4.873 50 30 IJEARN Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)c1 ZINC000008842884 569478373 /nfs/dbraw/zinc/47/83/73/569478373.db2.gz RCIMCGFBYVRYIP-BRJLIKDPSA-N 0 0 443.345 4.812 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2cccc(OC)c2)SC1=S ZINC000008872461 569480968 /nfs/dbraw/zinc/48/09/68/569480968.db2.gz LTSAMZBHZNLAHV-ZHZULCJRSA-N 0 0 427.547 4.540 50 30 IJEARN Clc1cccc(Cl)c1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000008872911 569480993 /nfs/dbraw/zinc/48/09/93/569480993.db2.gz YOHNILGATKPPGP-QRVIBDJDSA-N 0 0 428.327 4.968 50 30 IJEARN N#C[C@@H](c1nc2ccccc2nc1NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000008879615 569481380 /nfs/dbraw/zinc/48/13/80/569481380.db2.gz RESGMOYIUBVHQO-NRFANRHFSA-N 0 0 438.528 4.800 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008896050 569483894 /nfs/dbraw/zinc/48/38/94/569483894.db2.gz MVXCGLQNNHBVLD-JOCHJYFZSA-N 0 0 432.476 4.863 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008905418 569484590 /nfs/dbraw/zinc/48/45/90/569484590.db2.gz RFCFMPNTAWMZSC-FQEVSTJZSA-N 0 0 434.517 4.860 50 30 IJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)c1 ZINC000008917784 569486099 /nfs/dbraw/zinc/48/60/99/569486099.db2.gz SPMRVLVUXYVXKS-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008951926 569489969 /nfs/dbraw/zinc/48/99/69/569489969.db2.gz CGZZUKHLBXAYPH-VKEPEHDUSA-N 0 0 441.862 4.949 50 30 IJEARN C=CCN1c2ccc(NC(=O)c3ccc(OCC)c(OCC)c3)cc2OCC(C)(C)C1=O ZINC000008958764 569490211 /nfs/dbraw/zinc/49/02/11/569490211.db2.gz UWQXEHCYKFPBBR-UHFFFAOYSA-N 0 0 438.524 4.674 50 30 IJEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000009075623 569500204 /nfs/dbraw/zinc/50/02/04/569500204.db2.gz UYCTWEXBAMSTOG-UCQKPKSFSA-N 0 0 427.283 4.641 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009088852 569500919 /nfs/dbraw/zinc/50/09/19/569500919.db2.gz XMTPXMPTTXWMFT-QFIPXVFZSA-N 0 0 444.443 4.776 50 30 IJEARN CC(C)CCn1c(SCC(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000009112671 569502440 /nfs/dbraw/zinc/50/24/40/569502440.db2.gz YLMALKHWVZVREK-UHFFFAOYSA-N 0 0 446.985 4.760 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009187254 569510332 /nfs/dbraw/zinc/51/03/32/569510332.db2.gz VYZARJIHKXJGII-NRFANRHFSA-N 0 0 432.407 4.543 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(OCC)c2)C1=O ZINC000009246891 569515508 /nfs/dbraw/zinc/51/55/08/569515508.db2.gz DMIVPIGQHMSLGX-RGEXLXHISA-N 0 0 425.506 4.638 50 30 IJEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009357545 569525634 /nfs/dbraw/zinc/52/56/34/569525634.db2.gz NDBNRVXRKGIGMS-XPWJMRBPSA-N 0 0 441.483 4.886 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000009380563 569527971 /nfs/dbraw/zinc/52/79/71/569527971.db2.gz ZBZOREAQRNVJQJ-IBGZPJMESA-N 0 0 438.277 4.821 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1 ZINC000009409620 569531093 /nfs/dbraw/zinc/53/10/93/569531093.db2.gz MMIZMMLMNQJCOB-UHFFFAOYSA-N 0 0 448.494 4.578 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)c(C)ccc3C)cc1 ZINC000009427503 569533379 /nfs/dbraw/zinc/53/33/79/569533379.db2.gz GMNGKJBZAOIYBO-UHFFFAOYSA-N 0 0 441.578 4.528 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009472413 569538971 /nfs/dbraw/zinc/53/89/71/569538971.db2.gz FDOUMZQRRUGMKW-JOCHJYFZSA-N 0 0 435.451 4.904 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009508018 569542163 /nfs/dbraw/zinc/54/21/63/569542163.db2.gz DMLYNVUCZZEVEG-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)c(OC)c1 ZINC000009601062 569551530 /nfs/dbraw/zinc/55/15/30/569551530.db2.gz IXYWERFNIGZBCP-FQEVSTJZSA-N 0 0 429.900 4.592 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1C#N ZINC000009614252 569553167 /nfs/dbraw/zinc/55/31/67/569553167.db2.gz XOWLRSFWDHNALU-UHFFFAOYSA-N 0 0 442.548 4.541 50 30 IJEARN COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2)cc1 ZINC000009632568 569554014 /nfs/dbraw/zinc/55/40/14/569554014.db2.gz ULDTYCFQJRYASD-UHFFFAOYSA-N 0 0 441.516 4.545 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc4ccccc4c3)s2)cc1 ZINC000009646084 569556204 /nfs/dbraw/zinc/55/62/04/569556204.db2.gz PINAWVYCZLMALE-UHFFFAOYSA-N 0 0 432.530 4.873 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000009659350 569556611 /nfs/dbraw/zinc/55/66/11/569556611.db2.gz IOJASGTWNFTCIB-PDGQHHTCSA-N 0 0 445.924 4.901 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000009721129 569563388 /nfs/dbraw/zinc/56/33/88/569563388.db2.gz SOVYYAJMOGUKRT-AQTBWJFISA-N 0 0 425.506 4.556 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4F)o3)sc2C1 ZINC000009877284 569572678 /nfs/dbraw/zinc/57/26/78/569572678.db2.gz KHRDEDPWAJTCDC-NSHDSACASA-N 0 0 428.514 4.664 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1 ZINC000009963893 569575831 /nfs/dbraw/zinc/57/58/31/569575831.db2.gz GPGOVQMSFOQPBV-UHFFFAOYSA-N 0 0 435.578 4.674 50 30 IJEARN C=C(C)CN(CC)C(=O)c1c(=O)cc(C)n2c1C[C@H](c1cccnc1)Sc1ccccc1-2 ZINC000014998509 518595093 /nfs/dbraw/zinc/59/50/93/518595093.db2.gz HIGKEWGQZXFUBT-XMMPIXPASA-N 0 0 445.588 4.969 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)Cc1ccc(F)cc1 ZINC000035765483 518746371 /nfs/dbraw/zinc/74/63/71/518746371.db2.gz BGSCIIIYAPEHAQ-UHFFFAOYSA-N 0 0 434.511 4.513 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)CC(C)C ZINC000036120246 518749554 /nfs/dbraw/zinc/74/95/54/518749554.db2.gz BWLRRBDTXKFGED-QFIPXVFZSA-N 0 0 440.609 4.622 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)C(C)C ZINC000036119263 518752546 /nfs/dbraw/zinc/75/25/46/518752546.db2.gz SXJUWVWOLKKOHP-OAQYLSRUSA-N 0 0 440.609 4.540 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009015425 518835349 /nfs/dbraw/zinc/83/53/49/518835349.db2.gz MEZBNXWCYQHGJJ-KRWDZBQOSA-N 0 0 432.701 4.867 50 30 IJEARN C=CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000001129485 518840912 /nfs/dbraw/zinc/84/09/12/518840912.db2.gz GLDALVYCVBZTLD-KBVGCWLLSA-N 0 0 426.332 4.857 50 30 IJEARN C=CCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OCC ZINC000019805107 519003843 /nfs/dbraw/zinc/00/38/43/519003843.db2.gz ZITNBAZCGDROED-UHFFFAOYSA-N 0 0 431.001 4.797 50 30 IJEARN C=CCOc1ccc(-c2nonc2NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 ZINC000012389707 519008809 /nfs/dbraw/zinc/00/88/09/519008809.db2.gz KBXGCCNNQFZPJT-UHFFFAOYSA-N 0 0 437.839 4.622 50 30 IJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000036092159 519013228 /nfs/dbraw/zinc/01/32/28/519013228.db2.gz ZHHSUZKYBCETDJ-HAVVHWLPSA-N 0 0 425.444 4.994 50 30 IJEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000022184995 519144837 /nfs/dbraw/zinc/14/48/37/519144837.db2.gz FHCYNGOOHZBGHM-RCCKNPSSSA-N 0 0 441.574 4.713 50 30 IJEARN C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nccs1 ZINC000044085775 519148202 /nfs/dbraw/zinc/14/82/02/519148202.db2.gz DVKQMRSWWGQQFF-UHFFFAOYSA-N 0 0 435.372 4.686 50 30 IJEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCC(=O)NCc1ccccc1 ZINC000021494343 519163297 /nfs/dbraw/zinc/16/32/97/519163297.db2.gz GSYNHBHEWJDBST-UHFFFAOYSA-N 0 0 447.585 4.720 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000003271493 519185893 /nfs/dbraw/zinc/18/58/93/519185893.db2.gz DJOHVHJPGHEHMY-UHFFFAOYSA-N 0 0 442.972 4.990 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000003272505 519186128 /nfs/dbraw/zinc/18/61/28/519186128.db2.gz AFNHBIQMBINENJ-UHFFFAOYSA-N 0 0 448.592 4.677 50 30 IJEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000000816371 519191576 /nfs/dbraw/zinc/19/15/76/519191576.db2.gz HIRFKMMZFDSEHE-UHFFFAOYSA-N 0 0 435.528 4.715 50 30 IJEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc(-c3ccccc3)cc2c1=O ZINC000010813062 519201368 /nfs/dbraw/zinc/20/13/68/519201368.db2.gz GNQMONZAAZNRJI-UHFFFAOYSA-N 0 0 439.606 4.662 50 30 IJEARN C=CCn1c(SCCC(N)=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000012785313 519233758 /nfs/dbraw/zinc/23/37/58/519233758.db2.gz RVTVIVIVTSHXSF-UHFFFAOYSA-N 0 0 429.549 4.622 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O ZINC000008719650 519251986 /nfs/dbraw/zinc/25/19/86/519251986.db2.gz ODBQNIDPXOIPPW-AWEZNQCLSA-N 0 0 441.940 4.558 50 30 IJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c12 ZINC000012684761 519265912 /nfs/dbraw/zinc/26/59/12/519265912.db2.gz ASUWAZOSSUJYGM-ZHACJKMWSA-N 0 0 446.463 4.605 50 30 IJEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)S1 ZINC000008846644 519356244 /nfs/dbraw/zinc/35/62/44/519356244.db2.gz OHAPAJRYHRWMNG-UFWORHAWSA-N 0 0 427.888 4.589 50 30 IJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1 ZINC000013571362 519733553 /nfs/dbraw/zinc/73/35/53/519733553.db2.gz ILCDCZXGTJBDDB-UZUQRXQVSA-N 0 0 429.476 4.605 50 30 IJEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000008768355 519741263 /nfs/dbraw/zinc/74/12/63/519741263.db2.gz AOJZMGRCIZGGAF-WKULSOCRSA-N 0 0 442.567 4.732 50 30 IJEARN CCCCCCCCOc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 ZINC000072324422 520043808 /nfs/dbraw/zinc/04/38/08/520043808.db2.gz CRYMJFVJUIXMMJ-OAQYLSRUSA-N 0 0 446.540 4.662 50 30 biogenic IJEARN CCCCCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000059211785 520052867 /nfs/dbraw/zinc/05/28/67/520052867.db2.gz GHXJDDZPSBWKHB-UHFFFAOYSA-N 0 0 449.639 4.787 50 30 IJEARN CCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OCC ZINC000012856270 520320345 /nfs/dbraw/zinc/32/03/45/520320345.db2.gz ARQVIILQGSBDHY-BPOBUFBUSA-N 0 0 442.556 4.504 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000009075823 520330293 /nfs/dbraw/zinc/33/02/93/520330293.db2.gz XAUHSPVYCGUIIH-NRFANRHFSA-N 0 0 434.517 4.710 50 30 IJEARN CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000033000596 520368745 /nfs/dbraw/zinc/36/87/45/520368745.db2.gz WJPAYOQTIAVJJB-UHFFFAOYSA-N 0 0 445.544 4.819 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036301352 520535835 /nfs/dbraw/zinc/53/58/35/520535835.db2.gz LZXRUIDZWXFLHX-QGOAFFKASA-N 0 0 425.506 4.643 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000036258199 520536598 /nfs/dbraw/zinc/53/65/98/520536598.db2.gz GVLFGAQCIMBNCY-MHWRWJLKSA-N 0 0 431.897 4.598 50 30 IJEARN CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1 ZINC000021150597 520574233 /nfs/dbraw/zinc/57/42/33/520574233.db2.gz QGSJJXNTORRIEA-UHFFFAOYSA-N 0 0 429.973 4.587 50 30 IJEARN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)ccc1O ZINC000009237560 520777655 /nfs/dbraw/zinc/77/76/55/520777655.db2.gz ITRCMMIAFPYWND-JOCHJYFZSA-N 0 0 448.548 4.697 50 30 IJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)ccc1O ZINC000021349692 520787798 /nfs/dbraw/zinc/78/77/98/520787798.db2.gz PZJBSGHRXXQJNY-WNSKOXEYSA-N 0 0 432.476 4.751 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761904 520819133 /nfs/dbraw/zinc/81/91/33/520819133.db2.gz CTVIIZGJVLCAJS-CJFMBICVSA-N 0 0 428.532 4.929 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000019827684 520823874 /nfs/dbraw/zinc/82/38/74/520823874.db2.gz XXQFZXIRZFSRKF-VWLOTQADSA-N 0 0 430.548 4.506 50 30 IJEARN CCCCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000009856525 520978120 /nfs/dbraw/zinc/97/81/20/520978120.db2.gz ZKCJADNNKDGEPS-QGZVFWFLSA-N 0 0 433.375 4.955 50 30 IJEARN CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1 ZINC000008821896 521268360 /nfs/dbraw/zinc/26/83/60/521268360.db2.gz SFYNVLOMEPQXJY-ZHZULCJRSA-N 0 0 426.538 4.947 50 30 IJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020610556 521647835 /nfs/dbraw/zinc/64/78/35/521647835.db2.gz LHFNCSLVYWJRMH-STZFKDTASA-N 0 0 441.524 4.656 50 30 biogenic IJEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCC#N ZINC000033660114 521980856 /nfs/dbraw/zinc/98/08/56/521980856.db2.gz OCVWXUABCKKVBE-ZSOIEALJSA-N 0 0 427.456 4.704 50 30 IJEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000001099722 521999117 /nfs/dbraw/zinc/99/91/17/521999117.db2.gz ZNVDKRNWSWRCIT-YZSQISJMSA-N 0 0 447.491 4.770 50 30 IJEARN CN(C)c1cccc2c1C(=O)C=CC21Cc2ccc(N(C)C)c3c(N(C)C)ccc(c23)C1 ZINC000002294383 522289277 /nfs/dbraw/zinc/28/92/77/522289277.db2.gz JXRVMFNEYWQWDI-UHFFFAOYSA-N 0 0 425.576 4.827 50 30 IJEARN COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036257432 522895791 /nfs/dbraw/zinc/89/57/91/522895791.db2.gz ZNCGYBDRKIDENF-GZTJUZNOSA-N 0 0 431.897 4.511 50 30 IJEARN COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc(OC)c1OC ZINC000018197528 522938493 /nfs/dbraw/zinc/93/84/93/522938493.db2.gz FEQZJJXXGIXURZ-JOCHJYFZSA-N 0 0 437.492 4.642 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008985994 523285968 /nfs/dbraw/zinc/28/59/68/523285968.db2.gz RSZFFZKWZURBAV-QFIPXVFZSA-N 0 0 433.460 4.687 50 30 IJEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422053 523305384 /nfs/dbraw/zinc/30/53/84/523305384.db2.gz OFXZGFNLUWJCKP-FOKLQQMPSA-N 0 0 449.503 4.925 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)cc1OC ZINC000020611220 523423491 /nfs/dbraw/zinc/42/34/91/523423491.db2.gz JYJDCMXYOCDRDI-OYKKKHCWSA-N 0 0 431.488 4.658 50 30 biogenic IJEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1 ZINC000009184385 523453239 /nfs/dbraw/zinc/45/32/39/523453239.db2.gz OHTDKOKVXBFHNV-LGJNPRDNSA-N 0 0 432.528 4.760 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(C)ccc2OC)c1C ZINC000032971781 523642708 /nfs/dbraw/zinc/64/27/08/523642708.db2.gz GEFQVXRMMQQYEG-UHFFFAOYSA-N 0 0 447.583 4.852 50 30 IJEARN CCc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575916 523961613 /nfs/dbraw/zinc/96/16/13/523961613.db2.gz HKBQAIWLKACTTC-MOSHPQCFSA-N 0 0 442.537 4.936 50 30 IJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000017781919 524035439 /nfs/dbraw/zinc/03/54/39/524035439.db2.gz UPKXGKMMCJWDDK-MOHJPFBDSA-N 0 0 438.593 4.746 50 30 IJEARN Cc1cc(C)cc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)c1 ZINC000003042790 524436537 /nfs/dbraw/zinc/43/65/37/524436537.db2.gz WNKJDXNVJNVUTE-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 ZINC000020575772 524530299 /nfs/dbraw/zinc/53/02/99/524530299.db2.gz CDIXSRADUKSZFR-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c1 ZINC000033321209 524901420 /nfs/dbraw/zinc/90/14/20/524901420.db2.gz RDCNYYGMDFXXCQ-QKFKETGDSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c1 ZINC000013570515 524920252 /nfs/dbraw/zinc/92/02/52/524920252.db2.gz VEJPPQZONFLMSB-CMJOXMDJSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000013569554 525049477 /nfs/dbraw/zinc/04/94/77/525049477.db2.gz WBCOZMPAIVRROY-JOCHJYFZSA-N 0 0 432.476 4.862 50 30 IJEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000008934878 525230555 /nfs/dbraw/zinc/23/05/55/525230555.db2.gz SAVWQOLOEMTOGA-DEOSSOPVSA-N 0 0 444.531 4.966 50 30 IJEARN COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br ZINC000008747786 525272799 /nfs/dbraw/zinc/27/27/99/525272799.db2.gz JQLLMUOVGXVQGB-JORHBMDGSA-N 0 0 439.353 4.990 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c(OC)c1 ZINC000021660493 525277877 /nfs/dbraw/zinc/27/78/77/525277877.db2.gz HBRQNPVFCOIJLO-IQMFZBJNSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc2[nH]c(C)c(C(=O)C3=Cc4cc(OC)c(OC)cc4CC(C)(C)N3C)c2c1 ZINC000062001575 525479022 /nfs/dbraw/zinc/47/90/22/525479022.db2.gz XWAPTNKFGVKRBD-UHFFFAOYSA-N 0 0 434.536 4.992 50 30 biogenic IJEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=C[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c3=O)c2c1 ZINC000012659558 525480638 /nfs/dbraw/zinc/48/06/38/525480638.db2.gz ZTMKRAFIEVYSGH-WIJDIZFFSA-N 0 0 434.540 4.733 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C1=O)cn2C ZINC000020649004 525598959 /nfs/dbraw/zinc/59/89/59/525598959.db2.gz CEUFLGPMAPDAPH-WYMPLXKRSA-N 0 0 432.520 4.741 50 30 IJEARN C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000025151031 525920552 /nfs/dbraw/zinc/92/05/52/525920552.db2.gz OPNYTXWPTIFXLV-AWEZNQCLSA-N 0 0 432.883 4.507 50 30 IJEARN C[C@H](C#N)Oc1ccc(/C=C/c2nc3ccc(Br)cn3c(=O)c2Cl)cc1 ZINC000328593117 525924653 /nfs/dbraw/zinc/92/46/53/525924653.db2.gz BXGIUZLQSDWKEU-WNPFHQFXSA-N 0 0 430.689 4.572 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000013130954 525984209 /nfs/dbraw/zinc/98/42/09/525984209.db2.gz AHXPDTWKSROQHD-SFHVURJKSA-N 0 0 442.265 4.722 50 30 IJEARN O=C(O/N=C1\c2ccccc2N(C(=O)c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 ZINC000009303717 526414885 /nfs/dbraw/zinc/41/48/85/526414885.db2.gz KWPTXSVZPDKZJL-NCELDCMTSA-N 0 0 439.254 4.742 50 30 IJEARN N#CCCN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)c1ccccc1 ZINC000003315780 526448700 /nfs/dbraw/zinc/44/87/00/526448700.db2.gz XPADRKWFPKRWFN-LTGZKZEYSA-N 0 0 434.492 4.918 50 30 IJEARN N#C[C@@](c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020365903 526502746 /nfs/dbraw/zinc/50/27/46/526502746.db2.gz JZERLPZFFVFARZ-QGZVFWFLSA-N 0 0 449.782 4.872 50 30 IJEARN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCCCCC1 ZINC000022089501 526538391 /nfs/dbraw/zinc/53/83/91/526538391.db2.gz VQANBBUOWGKCEZ-UHFFFAOYSA-N 0 0 449.605 4.821 50 30 IJEARN N#Cc1ccc(Oc2nc(Nc3ccccc3F)nc(N3CCc4ccccc4C3)n2)cc1 ZINC000001080863 526679449 /nfs/dbraw/zinc/67/94/49/526679449.db2.gz UONITSIXQVTVQW-UHFFFAOYSA-N 0 0 438.466 4.981 50 30 IJEARN N#Cc1cccnc1Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000012748666 526755664 /nfs/dbraw/zinc/75/56/64/526755664.db2.gz VOVCBTBXLGUOSY-UHFFFAOYSA-N 0 0 444.486 4.690 50 30 IJEARN O=C1C[C@H](SC(=NCc2ccccc2)Nc2ccc(F)cc2)C(=O)N1c1ccccc1 ZINC000012376386 527030707 /nfs/dbraw/zinc/03/07/07/527030707.db2.gz OGLUSQYPMODTGC-NRFANRHFSA-N 0 0 433.508 4.668 50 30 IJEARN Cn1c(SCCC(=O)Nc2ccc(C#N)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000012780964 527085792 /nfs/dbraw/zinc/08/57/92/527085792.db2.gz OPSXENHSABPUQR-UHFFFAOYSA-N 0 0 446.557 4.655 50 30 IJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1cccc(F)c1 ZINC000020575851 527139482 /nfs/dbraw/zinc/13/94/82/527139482.db2.gz IYEWUVVGFJQUTB-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(Cl)cc1 ZINC000020575604 527139575 /nfs/dbraw/zinc/13/95/75/527139575.db2.gz OCLIYBIGCLFSRT-PDGQHHTCSA-N 0 0 430.938 4.888 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1cc(F)ccc1F ZINC000020575638 527139642 /nfs/dbraw/zinc/13/96/42/527139642.db2.gz UKFLSQGLFSJWAT-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br ZINC000000624421 555512004 /nfs/dbraw/zinc/51/20/04/555512004.db2.gz WXALYOQZEKPJKA-UXHICEINSA-N 0 0 439.353 4.958 50 30 IJEARN CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000707953 555545446 /nfs/dbraw/zinc/54/54/46/555545446.db2.gz QCWNEXDDHRHROP-HTAPYJJXSA-N 0 0 441.593 4.735 50 30 biogenic IJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000000714091 555547959 /nfs/dbraw/zinc/54/79/59/555547959.db2.gz QANQLICHDMFPKV-LJQANCHMSA-N 0 0 428.941 4.746 50 30 IJEARN COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1OCc1ccccc1 ZINC000000795931 555557925 /nfs/dbraw/zinc/55/79/25/555557925.db2.gz COILPZQUMJNNMD-UHFFFAOYSA-N 0 0 429.516 4.975 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000000860897 555571931 /nfs/dbraw/zinc/57/19/31/555571931.db2.gz DOVORDFZKXHGMZ-OAQYLSRUSA-N 0 0 434.879 4.917 50 30 IJEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 ZINC000000973429 555591966 /nfs/dbraw/zinc/59/19/66/555591966.db2.gz BGZRRJQGKUCEPS-JVWAILMASA-N 0 0 437.503 4.989 50 30 IJEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000001005920 555601063 /nfs/dbraw/zinc/60/10/63/555601063.db2.gz LRQZYGXEYOWZBR-XKZIYDEJSA-N 0 0 437.565 4.812 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001009959 555601644 /nfs/dbraw/zinc/60/16/44/555601644.db2.gz UTFDOTNVFTZXCW-QHCPKHFHSA-N 0 0 431.536 4.641 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000001167004 555664686 /nfs/dbraw/zinc/66/46/86/555664686.db2.gz MALDYPCTPOOALZ-XMMPIXPASA-N 0 0 442.515 4.876 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 ZINC000001501949 555702227 /nfs/dbraw/zinc/70/22/27/555702227.db2.gz MHLQEKUNWVJTTL-ZKKFKWFVSA-N 0 0 448.305 4.743 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(O)cc1 ZINC000002788572 555821290 /nfs/dbraw/zinc/82/12/90/555821290.db2.gz CRKKVKADHCANPD-IQGLISFBSA-N 0 0 447.531 4.716 50 30 IJEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002926898 555863705 /nfs/dbraw/zinc/86/37/05/555863705.db2.gz BXFSYCVMJBNURV-QFIPXVFZSA-N 0 0 442.625 4.653 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000003670742 555945791 /nfs/dbraw/zinc/94/57/91/555945791.db2.gz XCNDXXRPBKSOES-QHCPKHFHSA-N 0 0 439.458 4.555 50 30 IJEARN Cc1cc(C)nc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1 ZINC000008427304 556169696 /nfs/dbraw/zinc/16/96/96/556169696.db2.gz KBYIZEDIJWMXBP-UHFFFAOYSA-N 0 0 430.217 4.535 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C\c2cccc(Br)c2)c1=O ZINC000097474799 556216753 /nfs/dbraw/zinc/21/67/53/556216753.db2.gz ORCXBARLHJPSCZ-TWGQIWQCSA-N 0 0 437.131 4.900 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110860 556247919 /nfs/dbraw/zinc/24/79/19/556247919.db2.gz RHKVBTWQNSJWNB-HSZRJFAPSA-N 0 0 442.471 4.724 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC ZINC000009311183 556279261 /nfs/dbraw/zinc/27/92/61/556279261.db2.gz BSLBFZDXPNGGFF-YVLHZVERSA-N 0 0 447.354 4.975 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)cc1OC ZINC000009559931 556298921 /nfs/dbraw/zinc/29/89/21/556298921.db2.gz NHTKZPDGMVMUGO-ZIAGYGMSSA-N 0 0 429.875 4.501 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)C1CCCC1 ZINC000004455025 556299444 /nfs/dbraw/zinc/29/94/44/556299444.db2.gz GEQFWOQDJOTJHN-UHFFFAOYSA-N 0 0 428.573 4.929 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccncc1 ZINC000009781049 556308955 /nfs/dbraw/zinc/30/89/55/556308955.db2.gz RYBNXJIXLMVAKE-LJQANCHMSA-N 0 0 444.560 4.658 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cnn1C ZINC000013959943 556346701 /nfs/dbraw/zinc/34/67/01/556346701.db2.gz VXSHLKKERQQKSO-YSURURNPSA-N 0 0 435.311 4.789 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@@H]2c1ccco1 ZINC000014606306 556429487 /nfs/dbraw/zinc/42/94/87/556429487.db2.gz WORGCIBBZULRQR-RUZDIDTESA-N 0 0 433.552 4.955 50 30 IJEARN COc1ccccc1NC(=O)COc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000015018803 556487085 /nfs/dbraw/zinc/48/70/85/556487085.db2.gz WPTGOYCCCLMBEX-ZVHZXABRSA-N 0 0 432.505 4.768 50 30 IJEARN C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 ZINC000013142235 556487270 /nfs/dbraw/zinc/48/72/70/556487270.db2.gz PBBYMTFPIRGIHF-HCBMXOAHSA-N 0 0 437.162 4.524 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971865 556590298 /nfs/dbraw/zinc/59/02/98/556590298.db2.gz DICDXCFOUNMCDX-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2ccccc2OC)c(C)n1 ZINC000032972966 556591657 /nfs/dbraw/zinc/59/16/57/556591657.db2.gz MPLVOQNAIFWUCT-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccccc2F)Nc2ccc(F)c(Cl)c2)c(C)n1 ZINC000032973032 556591941 /nfs/dbraw/zinc/59/19/41/556591941.db2.gz CTPKDWFYJAXWSH-UHFFFAOYSA-N 0 0 445.901 4.931 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(C)cc2)c1C ZINC000032973262 556593684 /nfs/dbraw/zinc/59/36/84/556593684.db2.gz XTFLWQYIMYGVLG-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(F)cc2)c1C ZINC000032973419 556594126 /nfs/dbraw/zinc/59/41/26/556594126.db2.gz LSLMIQCXSCOYKB-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984309 556604046 /nfs/dbraw/zinc/60/40/46/556604046.db2.gz AEMURTVNXHTZFJ-UHFFFAOYSA-N 0 0 430.485 4.607 50 30 IJEARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccccc1-2 ZINC000032997136 556609305 /nfs/dbraw/zinc/60/93/05/556609305.db2.gz RWFGAZFWVZDNBC-JOCHJYFZSA-N 0 0 431.521 4.747 50 30 IJEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1nccs1 ZINC000033701055 556622884 /nfs/dbraw/zinc/62/28/84/556622884.db2.gz UNGLAWUKWIFVSQ-UHFFFAOYSA-N 0 0 438.431 4.965 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1 ZINC000016731576 556631259 /nfs/dbraw/zinc/63/12/59/556631259.db2.gz WLTZBITVOGLAOT-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016732130 556631685 /nfs/dbraw/zinc/63/16/85/556631685.db2.gz PCBGMBJDEQESMG-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016732551 556631941 /nfs/dbraw/zinc/63/19/41/556631941.db2.gz PMKMAKKMIRWWRO-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016734416 556632842 /nfs/dbraw/zinc/63/28/42/556632842.db2.gz MQCJBTINQFDLQY-HSZRJFAPSA-N 0 0 445.471 4.632 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000016736532 556633540 /nfs/dbraw/zinc/63/35/40/556633540.db2.gz XDQJVLLVGGDCBV-JOCHJYFZSA-N 0 0 432.476 4.550 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000016737074 556633671 /nfs/dbraw/zinc/63/36/71/556633671.db2.gz QWEOCIHEKPOVNG-UBIUBJKMSA-N 0 0 437.908 4.682 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccsc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648429 556639343 /nfs/dbraw/zinc/63/93/43/556639343.db2.gz MVSWUQUXAJXQLG-KSFYIVLOSA-N 0 0 431.517 4.736 50 30 IJEARN COc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000017014974 556653056 /nfs/dbraw/zinc/65/30/56/556653056.db2.gz NUSSVKJWMPGUTO-JOCHJYFZSA-N 0 0 446.507 4.601 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2CC)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000017085304 556657114 /nfs/dbraw/zinc/65/71/14/556657114.db2.gz BONCMVSCQSMKKF-VHAJSEAWSA-N 0 0 435.549 4.598 50 30 IJEARN C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1 ZINC000011865068 556664664 /nfs/dbraw/zinc/66/46/64/556664664.db2.gz XSAWELKDHXFXAG-UHFFFAOYSA-N 0 0 428.286 4.941 50 30 IJEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000018175364 556685901 /nfs/dbraw/zinc/68/59/01/556685901.db2.gz FDFHIPUMURZBEG-IBGZPJMESA-N 0 0 445.972 4.709 50 30 IJEARN CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000252630469 556693516 /nfs/dbraw/zinc/69/35/16/556693516.db2.gz VAHIENXBWLQNBN-UHFFFAOYSA-N 0 0 441.940 4.603 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019315098 556735841 /nfs/dbraw/zinc/73/58/41/556735841.db2.gz KRPIXTIYOPISTG-HSZRJFAPSA-N 0 0 439.552 4.794 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019315087 556735915 /nfs/dbraw/zinc/73/59/15/556735915.db2.gz HPKUKLLSCVKVBR-QHCPKHFHSA-N 0 0 439.552 4.794 50 30 IJEARN CC(C)(C)P(=NC(=S)NNCCC#N)(N1CCCCCC1)N1CCCCCC1 ZINC000005496391 556818311 /nfs/dbraw/zinc/81/83/11/556818311.db2.gz KCFLKOBOFPYEAN-UHFFFAOYSA-N 0 0 426.615 4.861 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nc2cc(Cl)ccc2c1=O ZINC000008707367 556842655 /nfs/dbraw/zinc/84/26/55/556842655.db2.gz LCESEXBUOAVGFE-MRXNPFEDSA-N 0 0 441.984 4.822 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000019760935 556904320 /nfs/dbraw/zinc/90/43/20/556904320.db2.gz ANRVKJNHUVIXFI-QMHKHESXSA-N 0 0 437.923 4.883 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000019760941 556904362 /nfs/dbraw/zinc/90/43/62/556904362.db2.gz ANRVKJNHUVIXFI-WAIKUNEKSA-N 0 0 437.923 4.883 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019771118 556913141 /nfs/dbraw/zinc/91/31/41/556913141.db2.gz RHBLPISLRSGVMX-DEOSSOPVSA-N 0 0 431.532 4.782 50 30 IJEARN CCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000020109828 556984885 /nfs/dbraw/zinc/98/48/85/556984885.db2.gz SWEVXNNXYSHSOW-UHFFFAOYSA-N 0 0 430.342 4.939 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(OC)c2)cc1 ZINC000032943280 557018176 /nfs/dbraw/zinc/01/81/76/557018176.db2.gz NEGLYBVTZODZNO-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046125619 557037844 /nfs/dbraw/zinc/03/78/44/557037844.db2.gz IWFACBSIXWIGAC-UHFFFAOYSA-N 0 0 438.915 4.540 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046126707 557038456 /nfs/dbraw/zinc/03/84/56/557038456.db2.gz JWFYRMYVCNFKOB-UHFFFAOYSA-N 0 0 444.535 4.548 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046127461 557038683 /nfs/dbraw/zinc/03/86/83/557038683.db2.gz HHMMVFDDUAWRDN-UHFFFAOYSA-N 0 0 438.915 4.540 50 30 IJEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000046133041 557043057 /nfs/dbraw/zinc/04/30/57/557043057.db2.gz SOCQXXNGJZLGAG-QGZVFWFLSA-N 0 0 425.838 4.736 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008860038 557124465 /nfs/dbraw/zinc/12/44/65/557124465.db2.gz UIKLPXHGXXUKJD-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000000663322 557131540 /nfs/dbraw/zinc/13/15/40/557131540.db2.gz KTKHAKXLKACYFR-UHFFFAOYSA-N 0 0 436.484 4.823 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(O)c2)cc1 ZINC000000702307 557137990 /nfs/dbraw/zinc/13/79/90/557137990.db2.gz IFHXTXZPGIPDQB-QHCPKHFHSA-N 0 0 429.472 4.569 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009363644 557144030 /nfs/dbraw/zinc/14/40/30/557144030.db2.gz XMMPBIGDWLDCKD-IBGZPJMESA-N 0 0 438.823 4.620 50 30 IJEARN Fc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCC3)n2)cc1 ZINC000003158725 557168607 /nfs/dbraw/zinc/16/86/07/557168607.db2.gz PPUFXAQLPNFBRY-UHFFFAOYSA-N 0 0 439.335 4.617 50 30 IJEARN Cc1ccc(Nc2oc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 ZINC000026688492 557246844 /nfs/dbraw/zinc/24/68/44/557246844.db2.gz GKKDYADDLUUEFO-WQRHYEAKSA-N 0 0 432.530 5.000 50 30 IJEARN CCOC(=O)C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)[C@@H]1c1cccs1 ZINC000100227439 557249497 /nfs/dbraw/zinc/24/94/97/557249497.db2.gz DOTXSOYOEAKRGS-LJQANCHMSA-N 0 0 442.496 4.604 50 30 IJEARN O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@H]1Cc1ccc(F)cc1 ZINC000018209358 557251944 /nfs/dbraw/zinc/25/19/44/557251944.db2.gz FGQHVSFPXJJRPM-OGBFJMLUSA-N 0 0 427.888 4.903 50 30 IJEARN COc1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 ZINC000000822209 557266392 /nfs/dbraw/zinc/26/63/92/557266392.db2.gz OECBMQLJKAZXEC-QGZVFWFLSA-N 0 0 444.771 4.655 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000100822153 557276687 /nfs/dbraw/zinc/27/66/87/557276687.db2.gz MJZCBIPKORATTE-VYIQYICTSA-N 0 0 430.529 4.928 50 30 IJEARN N#Cc1ccc(OC[C@@H](O)CSc2ncnc3scc(-c4ccc(F)cc4)c32)cc1 ZINC000014200908 557316786 /nfs/dbraw/zinc/31/67/86/557316786.db2.gz JMQYTPVJXYUWIY-QGZVFWFLSA-N 0 0 437.521 4.901 50 30 IJEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100140121 557333935 /nfs/dbraw/zinc/33/39/35/557333935.db2.gz MPGYJZBDUQKJFD-LJQANCHMSA-N 0 0 430.548 4.997 50 30 IJEARN CCOc1ccc(CCNC2=C(C(=O)CC)C(=O)C[C@@H](c3ccccc3)C2)cc1OCC ZINC000100140128 557333980 /nfs/dbraw/zinc/33/39/80/557333980.db2.gz QAJYVGWVBSOFQS-NRFANRHFSA-N 0 0 435.564 4.996 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102505001 557339581 /nfs/dbraw/zinc/33/95/81/557339581.db2.gz ATSIYHMOLFCLTI-MRJHHRETSA-N 0 0 432.407 4.669 50 30 IJEARN COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000102508935 557348890 /nfs/dbraw/zinc/34/88/90/557348890.db2.gz KEDTVQLOSWJXEM-NNRWMFKNSA-N 0 0 431.444 4.661 50 30 IJEARN CC[NH+](CC)CCC[C@@H](C)n1c(C)cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000023424649 557353370 /nfs/dbraw/zinc/35/33/70/557353370.db2.gz WUOPDFOVJKWJPZ-GOSISDBHSA-N 0 0 433.618 4.790 50 30 IJEARN Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c3ccccc3n2)o1 ZINC000023436758 557354570 /nfs/dbraw/zinc/35/45/70/557354570.db2.gz VXPMPWGAIJYAKF-UHFFFAOYSA-N 0 0 436.515 4.633 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102611038 557358823 /nfs/dbraw/zinc/35/88/23/557358823.db2.gz IKUXGISHKUBTGF-MOBKVPTQSA-N 0 0 449.890 4.984 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(CC)cc4)CC3)c2c1 ZINC000044167688 557365206 /nfs/dbraw/zinc/36/52/06/557365206.db2.gz PHWOYESKKMOKKL-UHFFFAOYSA-N 0 0 428.536 4.923 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(CC)c4)CC3)c2c1 ZINC000044167683 557365244 /nfs/dbraw/zinc/36/52/44/557365244.db2.gz ZCNKWAJRDCMRLQ-UHFFFAOYSA-N 0 0 428.536 4.923 50 30 IJEARN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102678747 557368322 /nfs/dbraw/zinc/36/83/22/557368322.db2.gz WOHLZVRUMHOYLT-GROYHEBESA-N 0 0 437.546 4.503 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102798366 557389109 /nfs/dbraw/zinc/38/91/09/557389109.db2.gz OIUVGBDUWFNQEL-NXLSWJSLSA-N 0 0 443.499 4.937 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102873805 557396172 /nfs/dbraw/zinc/39/61/72/557396172.db2.gz GLJLHVDEHIQVLJ-WOOAAIBNSA-N 0 0 449.488 4.603 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102856427 557398246 /nfs/dbraw/zinc/39/82/46/557398246.db2.gz XEXNBSOFTGWSII-NXLSWJSLSA-N 0 0 442.515 4.801 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102865911 557404496 /nfs/dbraw/zinc/40/44/96/557404496.db2.gz NYGTUBANFZHFRB-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000102878870 557407071 /nfs/dbraw/zinc/40/70/71/557407071.db2.gz JJEMAFPZOKLBBD-MRJHHRETSA-N 0 0 434.517 4.554 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000102896995 557411055 /nfs/dbraw/zinc/41/10/55/557411055.db2.gz BAYFQVNZRNABPR-JBCNATCCSA-N 0 0 443.565 4.550 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102931726 557412717 /nfs/dbraw/zinc/41/27/17/557412717.db2.gz HDDXGUBFYVPAFJ-YDJIHCHBSA-N 0 0 434.517 4.703 50 30 IJEARN N#C[C@H](C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 ZINC000103483224 557437323 /nfs/dbraw/zinc/43/73/23/557437323.db2.gz IJFBJOHNRULJBU-SFHVURJKSA-N 0 0 448.841 4.886 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3C)C(=O)c3ccccc32)cc1 ZINC000103746396 557441237 /nfs/dbraw/zinc/44/12/37/557441237.db2.gz MFUFQGTVAUINKZ-SLEBQGDGSA-N 0 0 446.528 4.764 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000104085674 557449842 /nfs/dbraw/zinc/44/98/42/557449842.db2.gz CZKLIHOYSKHTFD-NXLSWJSLSA-N 0 0 443.499 4.634 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000104114419 557450676 /nfs/dbraw/zinc/45/06/76/557450676.db2.gz NNPMODGESVDNNE-SBXHHDGASA-N 0 0 427.500 4.668 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC=C)cc1OCC ZINC000012062916 557525803 /nfs/dbraw/zinc/52/58/03/557525803.db2.gz FVEYWLYVTDHGAB-HSZRJFAPSA-N 0 0 431.488 4.796 50 30 IJEARN CCOc1cc(C(=O)OC)cc(NC=CC(=O)c2ccc(Br)cc2)c1OCC ZINC000044843455 557539533 /nfs/dbraw/zinc/53/95/33/557539533.db2.gz CBNOPMUZUFDTRP-ZHACJKMWSA-N 0 0 448.313 4.842 50 30 IJEARN CCCCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000044843302 557539584 /nfs/dbraw/zinc/53/95/84/557539584.db2.gz GCZBWONAEVAIJV-FOCLMDBBSA-N 0 0 442.581 4.849 50 30 IJEARN CCCCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 ZINC000044843297 557539633 /nfs/dbraw/zinc/53/96/33/557539633.db2.gz XQUROBLYTWERKU-WUKNDPDISA-N 0 0 430.570 4.705 50 30 IJEARN COc1ccc(-c2nc(CN(c3cccc(C#N)c3)S(=O)(=O)c3ccccc3)co2)cc1 ZINC000025046522 557849389 /nfs/dbraw/zinc/84/93/89/557849389.db2.gz VGRRILHYQVNFSZ-UHFFFAOYSA-N 0 0 445.500 4.617 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1 ZINC000025053149 557856654 /nfs/dbraw/zinc/85/66/54/557856654.db2.gz WTKGAESWEAUWPB-PMACEKPBSA-N 0 0 433.577 4.941 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000000641513 562918831 /nfs/dbraw/zinc/91/88/31/562918831.db2.gz ACIMAEYFDVCLHV-UHFFFAOYSA-N 0 0 439.606 4.952 50 30 IJEARN COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1 ZINC000002654107 562929395 /nfs/dbraw/zinc/92/93/95/562929395.db2.gz XDSCYCIUBNXBHV-UHFFFAOYSA-N 0 0 429.402 4.717 50 30 IJEARN Cc1c2ccc(OCC(=O)Nc3ccc(C#N)cc3)c(C)c2oc(=O)c1Cc1ccccc1 ZINC000003233854 562933104 /nfs/dbraw/zinc/93/31/04/562933104.db2.gz KDDWBCAZRDJCSV-UHFFFAOYSA-N 0 0 438.483 4.890 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1 ZINC000004144463 562942411 /nfs/dbraw/zinc/94/24/11/562942411.db2.gz SHVONYRICFKNNU-UHFFFAOYSA-N 0 0 436.585 4.737 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000008774340 562964039 /nfs/dbraw/zinc/96/40/39/562964039.db2.gz POTVBFJSNUDUDW-UHFFFAOYSA-N 0 0 446.572 4.951 50 30 aggregator IJEARN C=CCn1c(=O)c2c(nc1SCCC(=O)Nc1ccc(F)cc1)sc1c2CCCC1 ZINC000000942215 568641959 /nfs/dbraw/zinc/64/19/59/568641959.db2.gz BRSBZVCDVBWTRF-UHFFFAOYSA-N 0 0 443.569 4.783 50 30 IJEARN Cc1cccc(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1C ZINC000000950218 568645020 /nfs/dbraw/zinc/64/50/20/568645020.db2.gz HKZIVOSAERHEAZ-UHFFFAOYSA-N 0 0 445.544 4.995 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)sc2C1 ZINC000000970212 568647501 /nfs/dbraw/zinc/64/75/01/568647501.db2.gz RZOJSLFVGBQRGX-CQSZACIVSA-N 0 0 426.497 4.776 50 30 IJEARN Cc1cc(C)c(C#N)c(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1 ZINC000001009912 568649870 /nfs/dbraw/zinc/64/98/70/568649870.db2.gz JHCWZAHFAYEPPD-NRFANRHFSA-N 0 0 429.501 4.787 50 30 IJEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NCCC1=CCCCC1 ZINC000025388009 568655801 /nfs/dbraw/zinc/65/58/01/568655801.db2.gz NMYCNMIGCMURHD-UHFFFAOYSA-N 0 0 448.479 4.564 50 30 IJEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCCC2 ZINC000001063337 568656027 /nfs/dbraw/zinc/65/60/27/568656027.db2.gz HKDQNCGZGPYLDO-UHFFFAOYSA-N 0 0 437.546 4.552 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(C)c1 ZINC000001103564 568660405 /nfs/dbraw/zinc/66/04/05/568660405.db2.gz RUVXSMJLRBBBEX-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN N#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Br)s1 ZINC000001142344 568660858 /nfs/dbraw/zinc/66/08/58/568660858.db2.gz ZHAUUDZBJDDPIT-UHFFFAOYSA-N 0 0 431.340 4.717 50 30 IJEARN CC1(C)CC(=O)c2cc(C(=O)Nc3cccc(C#N)c3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000001139594 568662050 /nfs/dbraw/zinc/66/20/50/568662050.db2.gz NDRAOHMZGSTHIP-UHFFFAOYSA-N 0 0 445.906 4.770 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016730561 568792324 /nfs/dbraw/zinc/79/23/24/568792324.db2.gz VCCHJBNQDUKLAO-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016730576 568792330 /nfs/dbraw/zinc/79/23/30/568792330.db2.gz PLEJMMQKXZICNT-QHCPKHFHSA-N 0 0 449.547 4.774 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000101238391 568803995 /nfs/dbraw/zinc/80/39/95/568803995.db2.gz IHHYPVVWIYZTOJ-QGZVFWFLSA-N 0 0 445.972 4.732 50 30 IJEARN C=CCOc1ccc(/C=C2/C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OC ZINC000008443133 568812932 /nfs/dbraw/zinc/81/29/32/568812932.db2.gz GAZSKXUYXKWOAB-STZFKDTASA-N 0 0 434.492 4.631 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccc(Cl)c1 ZINC000009499817 568819057 /nfs/dbraw/zinc/81/90/57/568819057.db2.gz XRQWLGBTQKWXPG-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCN1C(=N)S/C(=C\c2cc(OCC)c(OC(C)C)cc2Br)C1=O ZINC000013915141 568824484 /nfs/dbraw/zinc/82/44/84/568824484.db2.gz TYRIRSHBHUSNMZ-FJUUSQFESA-N 0 0 425.348 4.672 50 30 IJEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C ZINC000015004548 568827670 /nfs/dbraw/zinc/82/76/70/568827670.db2.gz KKJKGXCAOWFVBA-INIZCTEOSA-N 0 0 433.002 4.743 50 30 IJEARN COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N(C(C)=O)C(C)=O)n2)cc1 ZINC000001500071 568828020 /nfs/dbraw/zinc/82/80/20/568828020.db2.gz SUDRRAWHCRZWEB-BHGWPJFGSA-N 0 0 445.306 4.647 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccc(OC)cc2)SC1=S ZINC000015857317 568828638 /nfs/dbraw/zinc/82/86/38/568828638.db2.gz AXKYWYFLNMPVPP-LTGZKZEYSA-N 0 0 441.574 4.930 50 30 IJEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000001063280 568832704 /nfs/dbraw/zinc/83/27/04/568832704.db2.gz BQCJUGOMAWQVMJ-UHFFFAOYSA-N 0 0 446.935 4.875 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OCC)c2)C1=O ZINC000001150658 568832952 /nfs/dbraw/zinc/83/29/52/568832952.db2.gz BAVIPSDRFBXEAC-PILJQMSFSA-N 0 0 438.343 4.695 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1F ZINC000001058107 568832974 /nfs/dbraw/zinc/83/29/74/568832974.db2.gz NKBWKVBFZWWAMM-UHFFFAOYSA-N 0 0 447.333 4.764 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(F)cc1 ZINC000002343004 568835010 /nfs/dbraw/zinc/83/50/10/568835010.db2.gz DPVZOASJIVHHCY-UHFFFAOYSA-N 0 0 432.908 4.663 50 30 IJEARN Cc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccco1 ZINC000025074644 568860987 /nfs/dbraw/zinc/86/09/87/568860987.db2.gz VAKFGPZRBFGFMN-UHFFFAOYSA-N 0 0 426.394 4.641 50 30 IJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000001767463 568905723 /nfs/dbraw/zinc/90/57/23/568905723.db2.gz YGQOUVQVKVSGBK-UHFFFAOYSA-N 0 0 438.578 4.533 50 30 IJEARN C=CC[C@@]1(O)[C@H](C)[C@H](c2cc(OC)ccc2OC)N[C@H](c2cc(OC)ccc2OC)[C@H]1C ZINC000239284690 568910929 /nfs/dbraw/zinc/91/09/29/568910929.db2.gz BXFWZVIPUFEVJH-GXWAJFKWSA-N 0 0 441.568 4.686 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4sc5ccccc5n34)sc2C1 ZINC000001895134 568917590 /nfs/dbraw/zinc/91/75/90/568917590.db2.gz APCJSFZCLBEXOG-LLVKDONJSA-N 0 0 439.591 4.733 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000001959875 568924089 /nfs/dbraw/zinc/92/40/89/568924089.db2.gz KVXYKFNCJCZMHF-OAHLLOKOSA-N 0 0 435.549 4.540 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)c2c1 ZINC000064473958 568930106 /nfs/dbraw/zinc/93/01/06/568930106.db2.gz FPGQFDGDZNMYKT-UHFFFAOYSA-N 0 0 428.536 4.977 50 30 IJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)CC1 ZINC000064473650 568930555 /nfs/dbraw/zinc/93/05/55/568930555.db2.gz UWLYWCHSCXVDAW-UHFFFAOYSA-N 0 0 434.927 4.932 50 30 IJEARN CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 ZINC000524731245 569126436 /nfs/dbraw/zinc/12/64/36/569126436.db2.gz PUVLHPZOHFJXTA-DEOSSOPVSA-N 0 0 438.531 4.759 50 30 biogenic IJEARN CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000239412444 569139156 /nfs/dbraw/zinc/13/91/56/569139156.db2.gz SRUCGZGLBWELGI-ISJGIBHGSA-N 0 0 425.500 4.623 50 30 IJEARN N#Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=N)sc2c1CCCC2 ZINC000017095705 569172473 /nfs/dbraw/zinc/17/24/73/569172473.db2.gz NNIATYFSZKFJIL-UHFFFAOYSA-N 0 0 428.311 4.739 50 30 IJEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000017094564 569173052 /nfs/dbraw/zinc/17/30/52/569173052.db2.gz VSHZQRGSNAYNFA-UHFFFAOYSA-N 0 0 425.583 4.926 50 30 IJEARN C#CCOc1ccc2ccccc2c1C=C1SC(Nc2ccc(C(=O)OC)cc2)=NC1=O ZINC000002076184 569177090 /nfs/dbraw/zinc/17/70/90/569177090.db2.gz PAMGKVAIVQWUQG-JCMHNJIXSA-N 0 0 442.496 4.721 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(C)=C2C(=O)OC)cc1OC ZINC000002089263 569178552 /nfs/dbraw/zinc/17/85/52/569178552.db2.gz BMIFDDVVNYWBCO-UNOMPAQXSA-N 0 0 439.895 4.791 50 30 IJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c1 ZINC000002097043 569179242 /nfs/dbraw/zinc/17/92/42/569179242.db2.gz YMFMIBLQCPOZPG-NFOYZZEQSA-N 0 0 428.440 4.939 50 30 biogenic IJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1 ZINC000002103633 569180080 /nfs/dbraw/zinc/18/00/80/569180080.db2.gz SUKRCAOUARCGDL-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc1OC ZINC000002107715 569181351 /nfs/dbraw/zinc/18/13/51/569181351.db2.gz ZHCUFQRFXHMZGF-KFPJOJFPSA-N 0 0 428.440 4.939 50 30 biogenic IJEARN COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002543913 569185916 /nfs/dbraw/zinc/18/59/16/569185916.db2.gz QZYILBYPVIWZKE-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)cc1C ZINC000002195298 569191413 /nfs/dbraw/zinc/19/14/13/569191413.db2.gz PTLWMUFTYPEKDJ-LGJNPRDNSA-N 0 0 440.532 4.980 50 30 IJEARN COc1cc2c(cc1/C=C1\SC(=Nc3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000252617135 569197665 /nfs/dbraw/zinc/19/76/65/569197665.db2.gz KMXSDOCGGMZWAS-JJXYLOODSA-N 0 0 445.500 4.623 50 30 IJEARN CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(Cl)cc2)N(C)C1=O ZINC000252621343 569201675 /nfs/dbraw/zinc/20/16/75/569201675.db2.gz MWCCMYCRJJARBC-OKZFSLEBSA-N 0 0 430.913 4.516 50 30 IJEARN COc1ccc(C=Nc2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)cc1Br ZINC000252621001 569201682 /nfs/dbraw/zinc/20/16/82/569201682.db2.gz MQOAJVMLJYHFIH-UHFFFAOYSA-N 0 0 429.274 4.919 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(Cl)c1)sc1c2CCC1 ZINC000002215095 569202918 /nfs/dbraw/zinc/20/29/18/569202918.db2.gz QFVJEKCNSISLNC-UHFFFAOYSA-N 0 0 431.970 4.517 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252625053 569203061 /nfs/dbraw/zinc/20/30/61/569203061.db2.gz QBVGDNSOWMNGKH-BZMHFZIGSA-N 0 0 439.562 4.892 50 30 IJEARN COc1cc(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c1O ZINC000001005174 569212193 /nfs/dbraw/zinc/21/21/93/569212193.db2.gz ZORLPRJGHNJBFI-PXNMLYILSA-N 0 0 433.327 4.672 50 30 IJEARN CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(c2ccccc2)CC1 ZINC000002259326 569215421 /nfs/dbraw/zinc/21/54/21/569215421.db2.gz CKQNAVJRSUFNJQ-OAQYLSRUSA-N 0 0 428.536 4.820 50 30 IJEARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)c4ccco4)nn32)cc1 ZINC000002256412 569216915 /nfs/dbraw/zinc/21/69/15/569216915.db2.gz JHTUXROTLUAUMK-IBGZPJMESA-N 0 0 447.882 4.574 50 30 IJEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002399515 569298959 /nfs/dbraw/zinc/29/89/59/569298959.db2.gz UPKXLXHQUQSBOG-QHCPKHFHSA-N 0 0 448.485 4.536 50 30 IJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1 ZINC000002409031 569300504 /nfs/dbraw/zinc/30/05/04/569300504.db2.gz ZPCQOTMNTXOTGL-MYKKPKGFSA-N 0 0 434.419 4.721 50 30 IJEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002415603 569301350 /nfs/dbraw/zinc/30/13/50/569301350.db2.gz KBCGJEZIPXEHMP-LJQANCHMSA-N 0 0 442.475 4.560 50 30 IJEARN C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)o1 ZINC000012987637 569305794 /nfs/dbraw/zinc/30/57/94/569305794.db2.gz KPCZILPUHDVXFM-LLVKDONJSA-N 0 0 444.513 4.501 50 30 IJEARN Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N[C@@H]1CCCc2nn(C)cc21 ZINC000328589499 569316739 /nfs/dbraw/zinc/31/67/39/569316739.db2.gz RSOHDBGBORDEDI-LJQANCHMSA-N 0 0 425.330 4.935 50 30 IJEARN O=C(Nc1cnc2c(Br)cccn12)c1ccccc1OCc1cscn1 ZINC000328591804 569317087 /nfs/dbraw/zinc/31/70/87/569317087.db2.gz NPRLRUSFPWGXMV-UHFFFAOYSA-N 0 0 429.299 4.769 50 30 IJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21 ZINC000019820221 569330028 /nfs/dbraw/zinc/33/00/28/569330028.db2.gz NKNVQDPZYDBCGX-UHFFFAOYSA-N 0 0 433.533 4.601 50 30 IJEARN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(C)cc3)c2C#N)cc1 ZINC000020025954 569332514 /nfs/dbraw/zinc/33/25/14/569332514.db2.gz LRAFXZVWLVDGHT-UHFFFAOYSA-N 0 0 428.517 4.756 50 30 IJEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN[C@H](C)c2csc(C(C)C)n2)c1C#N ZINC000095941320 569375353 /nfs/dbraw/zinc/37/53/53/569375353.db2.gz WHXMWJWKFIMIQB-OAHLLOKOSA-N 0 0 439.560 4.974 50 30 IJEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(OC)cc1 ZINC000096405045 569400669 /nfs/dbraw/zinc/40/06/69/569400669.db2.gz VWBJUOITFPOUQK-MNDPQUGUSA-N 0 0 442.515 4.579 50 30 IJEARN COC(=O)C1=C(SCc2ccccc2Cl)SC(=C2C(=O)CCCC2=O)S1 ZINC000096564188 569401292 /nfs/dbraw/zinc/40/12/92/569401292.db2.gz SHWCISKUVWGREQ-UHFFFAOYSA-N 0 0 426.968 4.929 50 30 IJEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CCCC3=O)s1 ZINC000002504245 569406195 /nfs/dbraw/zinc/40/61/95/569406195.db2.gz CFFYHRIBVPJFQI-ZDUSSCGKSA-N 0 0 431.970 4.997 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000028052428 569406780 /nfs/dbraw/zinc/40/67/80/569406780.db2.gz JEBWQEVGETWZFD-XDHUDOTRSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C1=O)cn2C ZINC000028182455 569408635 /nfs/dbraw/zinc/40/86/35/569408635.db2.gz VKYHRZAQGUHHKK-RDTXPLOBSA-N 0 0 446.547 4.987 50 30 IJEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(F)(F)F)cn3)n2)c1 ZINC000215706903 569413256 /nfs/dbraw/zinc/41/32/56/569413256.db2.gz DAQSRFNLYZVOAZ-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O ZINC000002645226 569414133 /nfs/dbraw/zinc/41/41/33/569414133.db2.gz RDKUZFFKQWRGAH-HNNXBMFYSA-N 0 0 448.573 4.825 50 30 IJEARN Cc1c(C#N)c(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)sc1C(=O)N(C)C ZINC000002763951 569420652 /nfs/dbraw/zinc/42/06/52/569420652.db2.gz RBFYDLFLKCKQCS-UHFFFAOYSA-N 0 0 446.743 4.608 50 30 IJEARN CCc1ccc(OCc2cc(/C=N/n3c(SC)nnc3C(F)F)ccc2OC)cc1 ZINC000002791843 569421936 /nfs/dbraw/zinc/42/19/36/569421936.db2.gz WICAQRYTBKCPEP-WYMPLXKRSA-N 0 0 432.496 4.970 50 30 IJEARN CCc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000003041359 569438437 /nfs/dbraw/zinc/43/84/37/569438437.db2.gz WXGLSDAFXXYTQM-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN CCOCCCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 ZINC000003220949 569441986 /nfs/dbraw/zinc/44/19/86/569441986.db2.gz JAEUBQBPSGRYIP-UHFFFAOYSA-N 0 0 440.956 4.872 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000003269252 569443534 /nfs/dbraw/zinc/44/35/34/569443534.db2.gz FWVJDIVLJFAGIM-UHFFFAOYSA-N 0 0 435.509 4.737 50 30 IJEARN C[C@H]1CCc2c(sc3ncnc(SCC(=O)N(CCC#N)c4ccc(F)cc4)c32)C1 ZINC000003430555 569450809 /nfs/dbraw/zinc/45/08/09/569450809.db2.gz JCAWDMSLNSXCDA-AWEZNQCLSA-N 0 0 440.569 4.994 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 ZINC000003525587 569453283 /nfs/dbraw/zinc/45/32/83/569453283.db2.gz BHWPFGVZVABYTP-UHFFFAOYSA-N 0 0 439.544 4.973 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)c1 ZINC000066437615 569462145 /nfs/dbraw/zinc/46/21/45/569462145.db2.gz UKSWFFYUXHDMTQ-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN COc1ccccc1NC(=NC(=O)c1ccccc1C)NCCc1c[nH]c2ccccc12 ZINC000066437632 569462205 /nfs/dbraw/zinc/46/22/05/569462205.db2.gz ZMDGNEQRCUKMKD-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1[C@H]1COc2ccccc2O1 ZINC000008709466 569470829 /nfs/dbraw/zinc/47/08/29/569470829.db2.gz SNGCZTIMXCPCAU-HSZRJFAPSA-N 0 0 447.560 4.830 50 30 IJEARN Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000008712826 569471079 /nfs/dbraw/zinc/47/10/79/569471079.db2.gz DRDYSNSBTMYZGP-INIZCTEOSA-N 0 0 435.505 4.639 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3F)n1C1CC1)CCC2 ZINC000008895653 569483819 /nfs/dbraw/zinc/48/38/19/569483819.db2.gz YCOKPHIGCMFYKM-UHFFFAOYSA-N 0 0 439.541 4.572 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1OC ZINC000008917871 569486132 /nfs/dbraw/zinc/48/61/32/569486132.db2.gz WQXPNZLTZMVAAG-XKZIYDEJSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1OC ZINC000008992685 569495387 /nfs/dbraw/zinc/49/53/87/569495387.db2.gz SIUCQOFLLIPVQT-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009020072 569496976 /nfs/dbraw/zinc/49/69/76/569496976.db2.gz INWLFFZJWCWQCB-QHCPKHFHSA-N 0 0 442.471 4.724 50 30 IJEARN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000009072150 569500142 /nfs/dbraw/zinc/50/01/42/569500142.db2.gz QTCAHXDEXBKFQJ-UHFFFAOYSA-N 0 0 432.336 4.874 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000009089537 569500952 /nfs/dbraw/zinc/50/09/52/569500952.db2.gz LOUDKUNXXCZXAG-QFIPXVFZSA-N 0 0 433.435 4.626 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 ZINC000009095347 569501359 /nfs/dbraw/zinc/50/13/59/569501359.db2.gz UDVKTVHTXGMYJM-MRXNPFEDSA-N 0 0 441.915 4.689 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000009122084 569504150 /nfs/dbraw/zinc/50/41/50/569504150.db2.gz HRMYJPQOGSBDCN-QHCPKHFHSA-N 0 0 437.536 4.645 50 30 IJEARN N#Cc1ccc(COC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009165217 569508778 /nfs/dbraw/zinc/50/87/78/569508778.db2.gz CDCCLEJKYACNQV-UHFFFAOYSA-N 0 0 438.443 4.605 50 30 IJEARN C[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)NCCC#N)/C(=C/c2ccccc2)C1 ZINC000009246546 569515453 /nfs/dbraw/zinc/51/54/53/569515453.db2.gz IOARUMSNYWUBRI-RILMWAFASA-N 0 0 439.515 4.544 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000009271374 569517707 /nfs/dbraw/zinc/51/77/07/569517707.db2.gz JOJBZYDAWSFNHY-SFHVURJKSA-N 0 0 440.908 4.902 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009272854 569517980 /nfs/dbraw/zinc/51/79/80/569517980.db2.gz IZVBEKULCQVTLA-SJCJKPOMSA-N 0 0 438.332 4.812 50 30 IJEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000009283517 569518922 /nfs/dbraw/zinc/51/89/22/569518922.db2.gz KOFYSTJQAOBZCY-UHFFFAOYSA-N 0 0 447.672 4.824 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009334522 569523245 /nfs/dbraw/zinc/52/32/45/569523245.db2.gz JJPBAGLKFLWJEH-QGZVFWFLSA-N 0 0 426.519 4.613 50 30 IJEARN COc1cc(-c2nnc(COc3ccc(-c4ccc(C#N)cc4)cc3)o2)cc(OC)c1OC ZINC000009336240 569523415 /nfs/dbraw/zinc/52/34/15/569523415.db2.gz ZTNCABAZLLPGGQ-UHFFFAOYSA-N 0 0 443.459 4.880 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009370582 569526850 /nfs/dbraw/zinc/52/68/50/569526850.db2.gz OIVJVBMOAGIRCR-NRFANRHFSA-N 0 0 432.407 4.825 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000009370870 569526941 /nfs/dbraw/zinc/52/69/41/569526941.db2.gz JXLLXHZXSQGUMM-QHCPKHFHSA-N 0 0 429.472 4.795 50 30 IJEARN COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000009379667 569527787 /nfs/dbraw/zinc/52/77/87/569527787.db2.gz GMZMLOLHVDAHTM-CDILPITASA-N 0 0 434.495 4.620 50 30 IJEARN C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2C1 ZINC000009384073 569528396 /nfs/dbraw/zinc/52/83/96/569528396.db2.gz ASASBPLVONJLDQ-CQSZACIVSA-N 0 0 433.895 4.680 50 30 IJEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423950 569532995 /nfs/dbraw/zinc/53/29/95/569532995.db2.gz XBBIHEASZAOLOL-AUEPDCJTSA-N 0 0 435.476 4.616 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009433832 569534660 /nfs/dbraw/zinc/53/46/60/569534660.db2.gz AGMJLYBNJRVKDM-IBGZPJMESA-N 0 0 438.823 4.620 50 30 IJEARN O=C(C=Cc1ccccc1)Oc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009443585 569535701 /nfs/dbraw/zinc/53/57/01/569535701.db2.gz QMDPZZOPWMEPGZ-RKSCBCEVSA-N 0 0 432.392 4.568 50 30 IJEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(-c2ccccc2)c3=O)cc1 ZINC000009478263 569539315 /nfs/dbraw/zinc/53/93/15/569539315.db2.gz QOXFCSCNQPXJGO-LQKURTRISA-N 0 0 444.498 4.783 50 30 IJEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(Cl)s2)nnc1-c1ccccc1OC ZINC000009494995 569540994 /nfs/dbraw/zinc/54/09/94/569540994.db2.gz IPCBJMHRHBRZLS-UHFFFAOYSA-N 0 0 449.001 4.605 50 30 IJEARN COc1cc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc1OC ZINC000009495980 569541183 /nfs/dbraw/zinc/54/11/83/569541183.db2.gz IOJFLQJKIVVBPC-QHCPKHFHSA-N 0 0 433.508 4.720 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O ZINC000009547011 569546393 /nfs/dbraw/zinc/54/63/93/569546393.db2.gz UQJWEFLVQAPTHU-UHFFFAOYSA-N 0 0 432.694 4.981 50 30 IJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccccc3)ccc2C1=O ZINC000009575490 569548017 /nfs/dbraw/zinc/54/80/17/569548017.db2.gz XLZQWHQXKOESII-KIMCNIAYSA-N 0 0 434.469 4.635 50 30 IJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009645072 569556094 /nfs/dbraw/zinc/55/60/94/569556094.db2.gz CACSEVHCOKHNCH-UHFFFAOYSA-N 0 0 436.415 4.880 50 30 IJEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2cccc(Cl)c2)s1 ZINC000009659473 569556615 /nfs/dbraw/zinc/55/66/15/569556615.db2.gz TYNZTWYZQUFZNW-LSFURLLWSA-N 0 0 426.841 4.924 50 30 IJEARN CCc1cc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n2c3ccccc3nc2c1C#N ZINC000009672153 569558714 /nfs/dbraw/zinc/55/87/14/569558714.db2.gz FECUDXPXWBXJSH-MRXNPFEDSA-N 0 0 431.546 4.655 50 30 IJEARN COC(=O)C1=C(Nc2cccc3ccccc32)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000009721133 569563399 /nfs/dbraw/zinc/56/33/99/569563399.db2.gz JMCZQEODIDOTNT-UYRXBGFRSA-N 0 0 432.457 4.902 50 30 IJEARN CC(C)CNc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000009726857 569563955 /nfs/dbraw/zinc/56/39/55/569563955.db2.gz WLJVFJORTQJIHI-LBPRGKRZSA-N 0 0 435.644 4.927 50 30 IJEARN C=CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 ZINC000009778197 569567220 /nfs/dbraw/zinc/56/72/20/569567220.db2.gz HZXQLOCCGLGQME-UHFFFAOYSA-N 0 0 429.929 4.857 50 30 IJEARN C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000009790686 569568207 /nfs/dbraw/zinc/56/82/07/569568207.db2.gz PQPDTJZWIYHZQL-UHFFFAOYSA-N 0 0 444.351 4.706 50 30 IJEARN CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846303 569571025 /nfs/dbraw/zinc/57/10/25/569571025.db2.gz IMVSNNDSELEXSA-UCXBAENPSA-N 0 0 441.862 4.949 50 30 IJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1 ZINC000009850558 569571413 /nfs/dbraw/zinc/57/14/13/569571413.db2.gz RDWLAYXAZJFKPQ-LTUQMTLXSA-N 0 0 438.336 4.592 50 30 IJEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000009950841 569574389 /nfs/dbraw/zinc/57/43/89/569574389.db2.gz KHCMURCAYCJGFQ-UHFFFAOYSA-N 0 0 449.561 4.623 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)oc2c1 ZINC000062001372 518615688 /nfs/dbraw/zinc/61/56/88/518615688.db2.gz WESAQTPLXOWFLX-VWLOTQADSA-N 0 0 447.531 4.589 50 30 biogenic IJEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C ZINC000015004550 518652480 /nfs/dbraw/zinc/65/24/80/518652480.db2.gz KKJKGXCAOWFVBA-MRXNPFEDSA-N 0 0 433.002 4.743 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNCC(=O)OCC ZINC000059415055 518662887 /nfs/dbraw/zinc/66/28/87/518662887.db2.gz TXNXNEYQTWNEIP-UQNNCVIOSA-N 0 0 445.600 4.817 50 30 biogenic IJEARN C=CCCC(=O)NCCc1nnc(SCC2CCCCC2)n1-c1ccc(OC)cc1 ZINC000014975941 518695021 /nfs/dbraw/zinc/69/50/21/518695021.db2.gz ZPPLMLMRUQHXGR-UHFFFAOYSA-N 0 0 428.602 4.573 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)CC(C)C ZINC000036120245 518752858 /nfs/dbraw/zinc/75/28/58/518752858.db2.gz BWLRRBDTXKFGED-JOCHJYFZSA-N 0 0 440.609 4.622 50 30 IJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2 ZINC000037603070 518916528 /nfs/dbraw/zinc/91/65/28/518916528.db2.gz FWGMAOBVTIYVHE-XNMGPUDCSA-N 0 0 448.607 4.975 50 30 IJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ccc([N+](=O)[O-])cn3)sc2C1 ZINC000012381390 518944807 /nfs/dbraw/zinc/94/48/07/518944807.db2.gz RABPVZMQZCVBIJ-GFCCVEGCSA-N 0 0 430.555 4.805 50 30 IJEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)cc2F)C(=O)C[C@@H]1c1ccc(F)cc1F ZINC000037576783 518969806 /nfs/dbraw/zinc/96/98/06/518969806.db2.gz ZRHGHYWFEZMTMM-GOSISDBHSA-N 0 0 433.401 4.762 50 30 IJEARN CC(C)(C)c1ccc(C(=O)ONC(=N)COc2ccc(C3SCCS3)cc2)cc1 ZINC000012369660 519020637 /nfs/dbraw/zinc/02/06/37/519020637.db2.gz GONPTEWSISXDMI-UHFFFAOYSA-N 0 0 430.595 4.971 50 30 IJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 ZINC000002314574 519083693 /nfs/dbraw/zinc/08/36/93/519083693.db2.gz UWGMECPEJWXJBF-QGZVFWFLSA-N 0 0 428.579 4.831 50 30 IJEARN C=CCSc1nnc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)s1 ZINC000009883760 519088754 /nfs/dbraw/zinc/08/87/54/519088754.db2.gz OCSZWUSTSQBQQT-UHFFFAOYSA-N 0 0 425.564 4.983 50 30 IJEARN C=CCc1cccc2cc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c(=O)oc21 ZINC000005220324 519142796 /nfs/dbraw/zinc/14/27/96/519142796.db2.gz MEONYYQPWAETAB-UHFFFAOYSA-N 0 0 435.435 4.549 50 30 IJEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009120726 519148127 /nfs/dbraw/zinc/14/81/27/519148127.db2.gz CGUOGKSCOJCYDM-UHFFFAOYSA-N 0 0 427.913 4.849 50 30 IJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCC[C@H]1c1cccs1 ZINC000021846952 519160788 /nfs/dbraw/zinc/16/07/88/519160788.db2.gz DAZHHWFILDQBSK-KRWDZBQOSA-N 0 0 445.997 4.753 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccnc1Cl ZINC000013693627 519166875 /nfs/dbraw/zinc/16/68/75/519166875.db2.gz YICMZVDSNLDXME-UHFFFAOYSA-N 0 0 443.956 4.733 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(F)c1 ZINC000012406947 519167942 /nfs/dbraw/zinc/16/79/42/519167942.db2.gz PNDQVJFYUJANNK-UHFFFAOYSA-N 0 0 442.512 4.524 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(C)c1 ZINC000002448414 519223501 /nfs/dbraw/zinc/22/35/01/519223501.db2.gz KALHXJFHSNUZOL-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccoc1C ZINC000023936831 519228859 /nfs/dbraw/zinc/22/88/59/519228859.db2.gz AXCFWGCPGYFXPZ-UHFFFAOYSA-N 0 0 439.566 4.575 50 30 IJEARN C=CCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000012731899 519248728 /nfs/dbraw/zinc/24/87/28/519248728.db2.gz AWWFWAGMPCLWFT-LBPRGKRZSA-N 0 0 440.550 4.704 50 30 IJEARN C=CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC ZINC000013112765 519255418 /nfs/dbraw/zinc/25/54/18/519255418.db2.gz MYPCITHTAFLYEN-QFIPXVFZSA-N 0 0 448.592 4.986 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1C1CCCCC1 ZINC000013014049 519258525 /nfs/dbraw/zinc/25/85/25/519258525.db2.gz CQZANVRIVXKDQS-OAHLLOKOSA-N 0 0 430.574 4.607 50 30 IJEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000012402671 519366234 /nfs/dbraw/zinc/36/62/34/519366234.db2.gz RRCFPWVTPVSCEO-JOCHJYFZSA-N 0 0 442.522 4.802 50 30 IJEARN CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000012773447 519483453 /nfs/dbraw/zinc/48/34/53/519483453.db2.gz XPGVFOYMYHDMDJ-JOCHJYFZSA-N 0 0 428.517 4.508 50 30 IJEARN CC(=O)N1CCc2c(C#N)c(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)sc2C1 ZINC000035586356 519629496 /nfs/dbraw/zinc/62/94/96/519629496.db2.gz RBYSXBYJUJDLSE-UHFFFAOYSA-N 0 0 427.957 4.628 50 30 IJEARN CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1 ZINC000023230409 519833784 /nfs/dbraw/zinc/83/37/84/519833784.db2.gz JAKMBNUDCZLPEN-UHFFFAOYSA-N 0 0 433.581 4.692 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002928188 520208624 /nfs/dbraw/zinc/20/86/24/520208624.db2.gz YNGOQBWTGSOKOZ-DFBJGRDBSA-N 0 0 445.515 4.730 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002055093 520227802 /nfs/dbraw/zinc/22/78/02/520227802.db2.gz FHIMVZZGRKXHIQ-QFIPXVFZSA-N 0 0 439.552 4.811 50 30 IJEARN CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000009516341 520339264 /nfs/dbraw/zinc/33/92/64/520339264.db2.gz AWSNSMUYUZXYLQ-UHFFFAOYSA-N 0 0 447.535 4.627 50 30 IJEARN CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000024764901 520339272 /nfs/dbraw/zinc/33/92/72/520339272.db2.gz FVKGABFQWKEZGU-UHFFFAOYSA-N 0 0 432.446 4.616 50 30 IJEARN CCCCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000006142129 520720696 /nfs/dbraw/zinc/72/06/96/520720696.db2.gz FFXIOSOICQKDBF-UHFFFAOYSA-N 0 0 436.533 4.891 50 30 IJEARN COc1cc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)ccc1OCc1ccccc1Cl ZINC000012973993 521923874 /nfs/dbraw/zinc/92/38/74/521923874.db2.gz ZDFXFXNCNBLIKO-UHFFFAOYSA-N 0 0 426.782 4.701 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C2=O)cc1 ZINC000020646888 521936774 /nfs/dbraw/zinc/93/67/74/521936774.db2.gz QABYXWPARWUAFH-FMCGGJTJSA-N 0 0 437.536 4.909 50 30 IJEARN COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)ccc1OCc1ccccc1Cl ZINC000013041003 521940542 /nfs/dbraw/zinc/94/05/42/521940542.db2.gz BPLMQTVFXLESBD-PKNBQFBNSA-N 0 0 446.894 4.799 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)c1 ZINC000009731716 522838808 /nfs/dbraw/zinc/83/88/08/522838808.db2.gz OFCRQCFEBMTOKH-NRFANRHFSA-N 0 0 436.899 4.638 50 30 IJEARN COc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000060342044 522902445 /nfs/dbraw/zinc/90/24/45/522902445.db2.gz ZQMQMYJIOUTKKX-DLBZAZTESA-N 0 0 442.581 4.920 50 30 IJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1O ZINC000013569167 522935377 /nfs/dbraw/zinc/93/53/77/522935377.db2.gz CQYZEHKNXCZMFO-IVZQSRNASA-N 0 0 432.476 4.664 50 30 IJEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O ZINC000001322101 522965611 /nfs/dbraw/zinc/96/56/11/522965611.db2.gz LRVIYELOAFODKY-HSZRJFAPSA-N 0 0 436.508 4.851 50 30 IJEARN COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C#N)cc3)cc1)=NCC2 ZINC000035623003 523023526 /nfs/dbraw/zinc/02/35/26/523023526.db2.gz SRDAFSILWUJDLN-UHFFFAOYSA-N 0 0 440.503 4.807 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102858860 523272745 /nfs/dbraw/zinc/27/27/45/523272745.db2.gz FDQVPQQGDHXURA-AYWGPLOBSA-N 0 0 447.487 4.839 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1OC ZINC000253397499 523421068 /nfs/dbraw/zinc/42/10/68/523421068.db2.gz BLTRZJKQEUMWFA-MXDDHBLUSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN CN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N/c1ccc(Cl)cc1 ZINC000100989325 523674151 /nfs/dbraw/zinc/67/41/51/523674151.db2.gz MFBSVHUXXWNKLP-GHTKFGPXSA-N 0 0 444.681 4.771 50 30 IJEARN CCc1c(C)sc2nc(S[C@@H](C#N)Cc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 ZINC000012898174 523721364 /nfs/dbraw/zinc/72/13/64/523721364.db2.gz HUGQWLDFCCLTSS-ZWKOTPCHSA-N 0 0 439.606 4.735 50 30 IJEARN COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857129 523768395 /nfs/dbraw/zinc/76/83/95/523768395.db2.gz JZUFUKPTMPEVPI-XEDPCRHCSA-N 0 0 445.471 4.797 50 30 IJEARN CN(C(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1)C1(C#N)CCCCC1 ZINC000012690932 523829378 /nfs/dbraw/zinc/82/93/78/523829378.db2.gz QIOUAAUMGPEZKY-UHFFFAOYSA-N 0 0 439.562 4.866 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000021355810 523904211 /nfs/dbraw/zinc/90/42/11/523904211.db2.gz XJIQGGGIXZQTBV-XMMPIXPASA-N 0 0 433.552 4.967 50 30 IJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1OC ZINC000001413332 523944030 /nfs/dbraw/zinc/94/40/30/523944030.db2.gz CSPTUEAIJSNELC-JOCHJYFZSA-N 0 0 449.528 4.586 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3OC)C(=O)c3ccccc32)cc1 ZINC000100822426 524009096 /nfs/dbraw/zinc/00/90/96/524009096.db2.gz VEBBDQBONDHECI-QYQHSDTDSA-N 0 0 446.528 4.628 50 30 IJEARN CN1N[C@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(Cl)cc2)SC1=S ZINC000013466547 524031331 /nfs/dbraw/zinc/03/13/31/524031331.db2.gz WLLLSXFQPDIIOI-YRHWPSCSSA-N 0 0 426.350 4.673 50 30 IJEARN Cc1ccc(C)c(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccccc3)CC2)c1 ZINC000037008954 524120910 /nfs/dbraw/zinc/12/09/10/524120910.db2.gz BRVMYLFRXWCIRO-UHFFFAOYSA-N 0 0 442.563 4.601 50 30 IJEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1OC ZINC000013483937 524173063 /nfs/dbraw/zinc/17/30/63/524173063.db2.gz TZNGWQAZKJEKHK-NRFANRHFSA-N 0 0 448.548 4.610 50 30 IJEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020575670 524379834 /nfs/dbraw/zinc/37/98/34/524379834.db2.gz BBDCNLANCCXUKT-MOSHPQCFSA-N 0 0 440.546 4.551 50 30 IJEARN Cc1cc(C)cc(NC(=NC(=O)c2ccccc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729157 524408824 /nfs/dbraw/zinc/40/88/24/524408824.db2.gz YKNLLJYCUZOGHN-UHFFFAOYSA-N 0 0 444.554 4.869 50 30 IJEARN Cc1ccc(C[C@@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1Cl ZINC000012195201 524669184 /nfs/dbraw/zinc/66/91/84/524669184.db2.gz TURXOVJGPCFSID-PQSQLZRBSA-N 0 0 438.940 4.713 50 30 IJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c1 ZINC000013570513 524919935 /nfs/dbraw/zinc/91/99/35/524919935.db2.gz VEJPPQZONFLMSB-WNSKOXEYSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc(N2C(=O)N(Cc3ccccc3C#N)c3ccccc3S2(=O)=O)cc1Cl ZINC000009663617 524924997 /nfs/dbraw/zinc/92/49/97/524924997.db2.gz QGPZCDJBPMWUGL-UHFFFAOYSA-N 0 0 437.908 4.856 50 30 IJEARN C[C@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)NCCC#N)/C(=C\c2ccccc2)C1 ZINC000069841984 524974830 /nfs/dbraw/zinc/97/48/30/524974830.db2.gz IOARUMSNYWUBRI-HWLQVLAGSA-N 0 0 439.515 4.544 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009358840 524977553 /nfs/dbraw/zinc/97/75/53/524977553.db2.gz JDYRGFKDWPJHRQ-UPCLLVRISA-N 0 0 443.474 4.928 50 30 IJEARN Cc1cc(N(CCC#N)C(=O)COC(=O)c2csc(-c3ccsc3)n2)ccc1Cl ZINC000022069054 525031625 /nfs/dbraw/zinc/03/16/25/525031625.db2.gz IRKUYSNBBRCLSJ-UHFFFAOYSA-N 0 0 445.953 4.937 50 30 IJEARN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012571976 525034484 /nfs/dbraw/zinc/03/44/84/525034484.db2.gz KOEVHAHDZMDVMK-HSZRJFAPSA-N 0 0 441.575 4.747 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4)nn32)cc1OC ZINC000001467220 525227206 /nfs/dbraw/zinc/22/72/06/525227206.db2.gz WFXZYHFPMGEDFW-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1OC ZINC000013549822 525235194 /nfs/dbraw/zinc/23/51/94/525235194.db2.gz OSLTVWPMLYHBNP-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(O)c2)cc1 ZINC000021660462 525401838 /nfs/dbraw/zinc/40/18/38/525401838.db2.gz MFZFMBLQFXJHDU-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000013656271 525438094 /nfs/dbraw/zinc/43/80/94/525438094.db2.gz IGXGGVSTWPGTID-ZHRRBRCNSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=C[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c3=O)c2c1 ZINC000012659562 525480712 /nfs/dbraw/zinc/48/07/12/525480712.db2.gz ZTMKRAFIEVYSGH-GMQOBWHFSA-N 0 0 434.540 4.733 50 30 IJEARN Cc1c(C(=O)ONC(=N)c2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369841 525668623 /nfs/dbraw/zinc/66/86/23/525668623.db2.gz YOQMCGIGBVJYNH-UHFFFAOYSA-N 0 0 446.319 4.550 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102592766 525788249 /nfs/dbraw/zinc/78/82/49/525788249.db2.gz QYGZBAFKMPSCNQ-GOBYDPEUSA-N 0 0 443.499 4.576 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccccc2)cc1C ZINC000002622951 525900393 /nfs/dbraw/zinc/90/03/93/525900393.db2.gz BKAJOSIHZIRTOZ-DEOSSOPVSA-N 0 0 433.581 4.698 50 30 IJEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 ZINC000012418582 525957378 /nfs/dbraw/zinc/95/73/78/525957378.db2.gz XRXQKKRTFULMGF-IZZDOVSWSA-N 0 0 432.911 4.641 50 30 IJEARN Cc1ccc(C(=O)C2=C(N3CCOCC3)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000001100462 526019512 /nfs/dbraw/zinc/01/95/12/526019512.db2.gz BOLZHKXHNHTRLF-VWLOTQADSA-N 0 0 438.527 4.552 50 30 IJEARN Cc1ccc([C@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013572077 526047410 /nfs/dbraw/zinc/04/74/10/526047410.db2.gz JPMUHLSNDKRUAR-HXUWFJFHSA-N 0 0 437.503 4.662 50 30 IJEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)c1 ZINC000003041711 526138083 /nfs/dbraw/zinc/13/80/83/526138083.db2.gz YQJLKJXJVHFTEG-ROMGYVFFSA-N 0 0 446.601 4.954 50 30 IJEARN Cc1cc(=O)oc2cc(OCC(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc3)ccc12 ZINC000015938339 526149281 /nfs/dbraw/zinc/14/92/81/526149281.db2.gz BVDNFXPPMTWKHC-XTCLZLMSSA-N 0 0 429.432 4.905 50 30 IJEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000001423232 526198231 /nfs/dbraw/zinc/19/82/31/526198231.db2.gz WFWNTOZXAYJCPN-TYGLDRHGSA-N 0 0 431.517 4.860 50 30 IJEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000001423230 526199949 /nfs/dbraw/zinc/19/99/49/526199949.db2.gz WFWNTOZXAYJCPN-MONKAWABSA-N 0 0 431.517 4.860 50 30 IJEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1CCCC1 ZINC000021722534 526384082 /nfs/dbraw/zinc/38/40/82/526384082.db2.gz STCDTOZORFXALC-AREMUKBSSA-N 0 0 447.535 4.626 50 30 IJEARN O=C(Oc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000017242612 526438034 /nfs/dbraw/zinc/43/80/34/526438034.db2.gz WGZPRHVKNYAMRN-NDENLUEZSA-N 0 0 448.818 4.812 50 30 IJEARN N#C[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 ZINC000003053204 526495048 /nfs/dbraw/zinc/49/50/48/526495048.db2.gz BBBUUBBLOPQMJG-JOCHJYFZSA-N 0 0 430.460 4.763 50 30 IJEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000012418309 526784690 /nfs/dbraw/zinc/78/46/90/526784690.db2.gz WTJLHWOHHCNISR-UHFFFAOYSA-N 0 0 445.281 4.622 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1nccs1 ZINC000021722752 526827671 /nfs/dbraw/zinc/82/76/71/526827671.db2.gz KZCOELMAWXJVJJ-NRFANRHFSA-N 0 0 436.562 4.824 50 30 IJEARN O=C1C(=NNc2ccccc2F)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000012376251 526948229 /nfs/dbraw/zinc/94/82/29/526948229.db2.gz XAHFYPVASOTHIK-URGPHPNLSA-N 0 0 442.538 4.901 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102863415 526954522 /nfs/dbraw/zinc/95/45/22/526954522.db2.gz RTJQYORUCBOHPM-VCWDPOAFSA-N 0 0 438.332 4.656 50 30 IJEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000012376492 527395243 /nfs/dbraw/zinc/39/52/43/527395243.db2.gz AHPUQHAFKQTLEB-AQTDBHCXSA-N 0 0 433.508 4.986 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)s1 ZINC000012348057 527456506 /nfs/dbraw/zinc/45/65/06/527456506.db2.gz GHJRRKRYYYUHJW-QGZVFWFLSA-N 0 0 442.338 4.554 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccc(C(C)C)cc1 ZINC000032972288 527629526 /nfs/dbraw/zinc/62/95/26/527629526.db2.gz LFSBIQIVMNRECP-UHFFFAOYSA-N 0 0 446.599 4.624 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000000624426 555512014 /nfs/dbraw/zinc/51/20/14/555512014.db2.gz CFARRRSDEAZGKY-NHCUHLMSSA-N 0 0 439.353 4.958 50 30 IJEARN O=C(/C=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 ZINC000000721396 555550286 /nfs/dbraw/zinc/55/02/86/555550286.db2.gz CIHFUCYTJBHFBA-CMDGGOBGSA-N 0 0 439.275 4.987 50 30 IJEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000752191 555553516 /nfs/dbraw/zinc/55/35/16/555553516.db2.gz GLGKQIQLKWHGEP-DEOSSOPVSA-N 0 0 447.531 4.748 50 30 IJEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O ZINC000001012618 555602168 /nfs/dbraw/zinc/60/21/68/555602168.db2.gz NLQQNQDQZOBFMZ-PMDYYOJLSA-N 0 0 433.327 4.706 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000001167003 555664319 /nfs/dbraw/zinc/66/43/19/555664319.db2.gz MALDYPCTPOOALZ-DEOSSOPVSA-N 0 0 442.515 4.876 50 30 IJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000001167107 555664744 /nfs/dbraw/zinc/66/47/44/555664744.db2.gz HBGJSVFNTRRUTA-OYHNWAKOSA-N 0 0 438.439 4.883 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C ZINC000001167835 555664952 /nfs/dbraw/zinc/66/49/52/555664952.db2.gz KJNYSNSGLDSTSW-QHCPKHFHSA-N 0 0 446.478 4.706 50 30 IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000001184068 555673114 /nfs/dbraw/zinc/67/31/14/555673114.db2.gz XIVLEHXAVUIIQI-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001201842 555678788 /nfs/dbraw/zinc/67/87/88/555678788.db2.gz ZKBAZPZQAAALNH-NBGIEHNGSA-N 0 0 431.532 4.953 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000001202311 555679118 /nfs/dbraw/zinc/67/91/18/555679118.db2.gz REMCRWXOWODPEW-GAJHUEQPSA-N 0 0 432.476 4.520 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@@H](c3ccc(O)cc3)C12 ZINC000001282817 555689007 /nfs/dbraw/zinc/68/90/07/555689007.db2.gz YHTPJSZCNWCCCD-FQEVSTJZSA-N 0 0 438.940 4.951 50 30 IJEARN N#CC(C(=O)CCC(=O)[C@@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000001613795 555706060 /nfs/dbraw/zinc/70/60/60/555706060.db2.gz VGMMDEDWZHXPPI-ZIAGYGMSSA-N 0 0 430.514 4.739 50 30 IJEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccccc1Cl ZINC000002542428 555786741 /nfs/dbraw/zinc/78/67/41/555786741.db2.gz PJPPMHTYGYPHBH-ZVHZXABRSA-N 0 0 445.972 4.699 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002792816 555821538 /nfs/dbraw/zinc/82/15/38/555821538.db2.gz PLDDISPXAIJEIL-OYHNWAKOSA-N 0 0 443.590 4.751 50 30 IJEARN C[C@@H](CC(=O)O/N=C/c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003119698 555888782 /nfs/dbraw/zinc/88/87/82/555888782.db2.gz VPPNBRNBVAFBKU-JYQBEENSSA-N 0 0 434.728 4.776 50 30 IJEARN CCc1sc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000006197583 556080245 /nfs/dbraw/zinc/08/02/45/556080245.db2.gz YPKVRULXYTYEPA-SFHVURJKSA-N 0 0 438.387 4.850 50 30 IJEARN COc1ccc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)c1 ZINC000006924647 556110615 /nfs/dbraw/zinc/11/06/15/556110615.db2.gz UHYVJXSFCNTXSO-QFIPXVFZSA-N 0 0 448.548 4.610 50 30 IJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=N)S1 ZINC000008452944 556183408 /nfs/dbraw/zinc/18/34/08/556183408.db2.gz DOIYWYOBXIIKFZ-SGXDGQSUSA-N 0 0 444.557 4.692 50 30 IJEARN N=C(NOC(=O)Nc1cccc(Cl)c1)c1nccnc1Sc1ccc(Cl)cc1 ZINC000008648442 556196258 /nfs/dbraw/zinc/19/62/58/556196258.db2.gz ZUXAKXWOPSONCM-UHFFFAOYSA-N 0 0 434.308 4.804 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008780047 556214627 /nfs/dbraw/zinc/21/46/27/556214627.db2.gz IIKLQMQUOQGFKK-HSZRJFAPSA-N 0 0 441.568 4.658 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000008892344 556230880 /nfs/dbraw/zinc/23/08/80/556230880.db2.gz QXRLVKACWMBLBR-CLOONOSVSA-N 0 0 447.531 4.716 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008987452 556238364 /nfs/dbraw/zinc/23/83/64/556238364.db2.gz AUDILDPZSDCYHS-OAQYLSRUSA-N 0 0 435.911 4.514 50 30 IJEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000008994038 556239241 /nfs/dbraw/zinc/23/92/41/556239241.db2.gz MCGKCNNVXULKEU-UVEKSMONSA-N 0 0 426.424 4.936 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000009012878 556240927 /nfs/dbraw/zinc/24/09/27/556240927.db2.gz LKZFXIFUYMTDRZ-JOCHJYFZSA-N 0 0 433.435 4.626 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009270444 556270629 /nfs/dbraw/zinc/27/06/29/556270629.db2.gz GLCAZYVWBYZTPT-JOCHJYFZSA-N 0 0 437.536 4.608 50 30 IJEARN C=CCN(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002457511 556282425 /nfs/dbraw/zinc/28/24/25/556282425.db2.gz BAVGMLWYBKGSNC-HSZRJFAPSA-N 0 0 437.496 4.506 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370531 556286115 /nfs/dbraw/zinc/28/61/15/556286115.db2.gz BZVSHERSXYOOTK-JOCHJYFZSA-N 0 0 433.460 4.605 50 30 IJEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1ccc(Cl)cc1Cl ZINC000013734165 556297198 /nfs/dbraw/zinc/29/71/98/556297198.db2.gz XGQQYTVZPIZBOM-UHFFFAOYSA-N 0 0 430.360 4.872 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000013756649 556300839 /nfs/dbraw/zinc/30/08/39/556300839.db2.gz HYVRIWOLXQVFBB-ZMPUUUETSA-N 0 0 445.614 4.674 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CCC2 ZINC000009861113 556314623 /nfs/dbraw/zinc/31/46/23/556314623.db2.gz SSOWPXBSIVFRMT-JOCHJYFZSA-N 0 0 445.544 4.912 50 30 IJEARN COc1ccc(/C=C2\c3cc([N+](=O)[O-])cc(C#N)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100352556 556412916 /nfs/dbraw/zinc/41/29/16/556412916.db2.gz MZGIFQDMJPFZCL-UBKPWBPPSA-N 0 0 444.359 4.861 50 30 IJEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000032829548 556416181 /nfs/dbraw/zinc/41/61/81/556416181.db2.gz HUJUUERFQCFNHR-UHFFFAOYSA-N 0 0 439.928 4.566 50 30 IJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)c2)c1 ZINC000032908511 556565074 /nfs/dbraw/zinc/56/50/74/556565074.db2.gz ZSBINNSVPXQVIP-UHFFFAOYSA-N 0 0 449.510 4.928 50 30 IJEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 ZINC000016037444 556577829 /nfs/dbraw/zinc/57/78/29/556577829.db2.gz WQPKITSKVGYYQI-GSDHBNRESA-N 0 0 430.511 4.983 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972815 556591703 /nfs/dbraw/zinc/59/17/03/556591703.db2.gz SODLYPSWNXGLQP-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2cccc(SC)c2)c1C ZINC000032973367 556594148 /nfs/dbraw/zinc/59/41/48/556594148.db2.gz ADQVQUBOTNCKFF-UHFFFAOYSA-N 0 0 449.624 4.991 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc(Cl)cc1C ZINC000032973866 556595028 /nfs/dbraw/zinc/59/50/28/556595028.db2.gz UDLIUOIYMRYDSU-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345384 556601001 /nfs/dbraw/zinc/60/10/01/556601001.db2.gz YKVSPWSTXCBDND-UGSOOPFHSA-N 0 0 439.581 4.870 50 30 IJEARN CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997238 556609194 /nfs/dbraw/zinc/60/91/94/556609194.db2.gz MGVIZAONVUEYOH-QFIPXVFZSA-N 0 0 431.521 4.747 50 30 IJEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C#N)N(C(C)=O)c1ccccc1-2 ZINC000032997161 556609274 /nfs/dbraw/zinc/60/92/74/556609274.db2.gz SYFRJHCCTLNIIK-QFIPXVFZSA-N 0 0 431.521 4.747 50 30 IJEARN O=S(=O)(N=C(NCc1ccccc1Cl)c1ccccc1Cl)c1cccs1 ZINC000016474346 556609955 /nfs/dbraw/zinc/60/99/55/556609955.db2.gz MWWLULRNPBUNMF-UHFFFAOYSA-N 0 0 425.362 4.980 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016732562 556631817 /nfs/dbraw/zinc/63/18/17/556631817.db2.gz LTHVIFUSCGDDBX-JOCHJYFZSA-N 0 0 433.435 4.762 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 ZINC000100628267 556635155 /nfs/dbraw/zinc/63/51/55/556635155.db2.gz ARHCBQGPHBJMET-DPFXTCQJSA-N 0 0 430.942 4.540 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648427 556639318 /nfs/dbraw/zinc/63/93/18/556639318.db2.gz MVSWUQUXAJXQLG-AOMKIAJQSA-N 0 0 431.517 4.736 50 30 IJEARN Cc1c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2oc(=O)c1Cc1ccccc1 ZINC000011866679 556666777 /nfs/dbraw/zinc/66/67/77/556666777.db2.gz GVQMRNCTEHMSLM-UHFFFAOYSA-N 0 0 438.483 4.890 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000017189639 556672270 /nfs/dbraw/zinc/67/22/70/556672270.db2.gz KJFWRKLJYYLXLQ-HXUWFJFHSA-N 0 0 433.493 4.501 50 30 IJEARN C=CCn1c(SCC[S@@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000032931562 556674437 /nfs/dbraw/zinc/67/44/37/556674437.db2.gz WTDSBZSWWZKRIP-HOLBHBGLSA-N 0 0 444.647 4.669 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000018128274 556684415 /nfs/dbraw/zinc/68/44/15/556684415.db2.gz DCGWSMIFSALLSK-DEOSSOPVSA-N 0 0 432.520 4.619 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 ZINC000003355635 556811545 /nfs/dbraw/zinc/81/15/45/556811545.db2.gz AFPSVZRUHOWVQF-UHFFFAOYSA-N 0 0 431.340 4.717 50 30 IJEARN C=CCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nc2sc(CC)cc2c1=O ZINC000003446773 556815661 /nfs/dbraw/zinc/81/56/61/556815661.db2.gz WXEUKPBQZXPCPZ-UHFFFAOYSA-N 0 0 428.514 4.688 50 30 IJEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019639473 556836953 /nfs/dbraw/zinc/83/69/53/556836953.db2.gz IECHKWUWZOYOMN-LJQANCHMSA-N 0 0 433.932 4.610 50 30 IJEARN Cc1ccc(S(=O)(=O)Nc2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc2)cc1 ZINC000033122864 556863550 /nfs/dbraw/zinc/86/35/50/556863550.db2.gz VMSCETWRQDNCNV-UHFFFAOYSA-N 0 0 434.452 4.524 50 30 IJEARN COc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943033 557014055 /nfs/dbraw/zinc/01/40/55/557014055.db2.gz LAJSBWKUZQLMGH-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000046049797 557026102 /nfs/dbraw/zinc/02/61/02/557026102.db2.gz HYUFSDHXTHSNTP-UHFFFAOYSA-N 0 0 431.801 4.693 50 30 IJEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)c1 ZINC000046127750 557038739 /nfs/dbraw/zinc/03/87/39/557038739.db2.gz ISZNQUYLKSRPAE-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2-c2ccccc2S1(=O)=O ZINC000033271943 557050454 /nfs/dbraw/zinc/05/04/54/557050454.db2.gz UMMKFIVVLQNCEQ-UHFFFAOYSA-N 0 0 426.444 4.579 50 30 IJEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000048264773 557050545 /nfs/dbraw/zinc/05/05/45/557050545.db2.gz HWEDLQDYSPGCIH-UHFFFAOYSA-N 0 0 445.470 4.519 50 30 IJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c1C#N ZINC000011329598 557090987 /nfs/dbraw/zinc/09/09/87/557090987.db2.gz SWVNKSWOAOQFJO-UHFFFAOYSA-N 0 0 440.503 4.562 50 30 IJEARN CCCCCCCCOC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098050459 557097283 /nfs/dbraw/zinc/09/72/83/557097283.db2.gz BPUZJMFUQNRCTP-TXFWVUOCSA-N 0 0 445.559 4.782 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)SC1=S ZINC000033316918 557099282 /nfs/dbraw/zinc/09/92/82/557099282.db2.gz YYHVNVLKKUTGJK-UYRXBGFRSA-N 0 0 425.531 4.610 50 30 IJEARN C=CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1OC ZINC000017709092 557108693 /nfs/dbraw/zinc/10/86/93/557108693.db2.gz ZQMBATOAZGVQMF-NRFANRHFSA-N 0 0 434.565 4.596 50 30 IJEARN C=C(C)COc1c(Br)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC ZINC000000651663 557127384 /nfs/dbraw/zinc/12/73/84/557127384.db2.gz OIOSHRKMXKYCHP-RIYZIHGNSA-N 0 0 434.311 4.819 50 30 IJEARN CC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1Cl ZINC000010946860 557146601 /nfs/dbraw/zinc/14/66/01/557146601.db2.gz AWKAGDPGKDWSIG-LBPRGKRZSA-N 0 0 430.961 4.940 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1Cl ZINC000000714734 557147820 /nfs/dbraw/zinc/14/78/20/557147820.db2.gz DUNHWXWHKYFRGO-FVDSYPCUSA-N 0 0 444.966 4.896 50 30 IJEARN O=C1C[C@@H](S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1 ZINC000100077649 557230702 /nfs/dbraw/zinc/23/07/02/557230702.db2.gz OKTJHGUPSBPKAP-JOCHJYFZSA-N 0 0 429.545 4.890 50 30 IJEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196493 557248317 /nfs/dbraw/zinc/24/83/17/557248317.db2.gz QKSGMPBKCRYXNI-YWZLYKJASA-N 0 0 434.565 4.981 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)c1 ZINC000100768707 557275942 /nfs/dbraw/zinc/27/59/42/557275942.db2.gz CQNKMEMPVCZENL-QXMHVHEDSA-N 0 0 426.519 4.560 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccc(OC)cc1 ZINC000002861385 557313118 /nfs/dbraw/zinc/31/31/18/557313118.db2.gz QDHCWDIHHHBKSP-UHFFFAOYSA-N 0 0 426.567 4.592 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000102170247 557313997 /nfs/dbraw/zinc/31/39/97/557313997.db2.gz XOKLDNGSCYGAGY-MOBKVPTQSA-N 0 0 448.544 4.800 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000102268747 557316906 /nfs/dbraw/zinc/31/69/06/557316906.db2.gz RQPIDVMMBMEIPJ-JTDSTZFVSA-N 0 0 449.020 4.730 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2ccccc2C)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973147 557319821 /nfs/dbraw/zinc/31/98/21/557319821.db2.gz SWZPEHOCVHERIX-UHFFFAOYSA-N 0 0 447.583 4.668 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 ZINC000102374108 557320917 /nfs/dbraw/zinc/32/09/17/557320917.db2.gz DOSPTHNIVLAMQZ-MOBKVPTQSA-N 0 0 432.476 4.705 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102401911 557320959 /nfs/dbraw/zinc/32/09/59/557320959.db2.gz QQEIPOQGYBWRJJ-AYWGPLOBSA-N 0 0 429.520 4.519 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(C3CCCCC3)o2)c1C#N ZINC000014245109 557327807 /nfs/dbraw/zinc/32/78/07/557327807.db2.gz LQCKBCVOZRIEMO-UHFFFAOYSA-N 0 0 439.541 4.779 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000102569485 557354687 /nfs/dbraw/zinc/35/46/87/557354687.db2.gz MTZCFYLGVZCCCQ-JBCNATCCSA-N 0 0 435.863 4.681 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102646073 557363813 /nfs/dbraw/zinc/36/38/13/557363813.db2.gz UBIABAWBMUVICY-GOBYDPEUSA-N 0 0 425.484 4.632 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(C)c4)CC3)c2c1 ZINC000044167729 557365224 /nfs/dbraw/zinc/36/52/24/557365224.db2.gz UKFYKHFUGUIDDZ-UHFFFAOYSA-N 0 0 432.499 4.808 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102798447 557389125 /nfs/dbraw/zinc/38/91/25/557389125.db2.gz HMFYRQMFERGMMH-MOBKVPTQSA-N 0 0 449.890 4.984 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccccc1F ZINC000033450640 557399361 /nfs/dbraw/zinc/39/93/61/557399361.db2.gz AVZHSWVYXDAGAV-UHFFFAOYSA-N 0 0 434.511 4.627 50 30 IJEARN Cc1ccc(C)c(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 ZINC000103746523 557441205 /nfs/dbraw/zinc/44/12/05/557441205.db2.gz RUGYFTWKVAIBTP-HPNDGRJYSA-N 0 0 434.492 4.813 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104112073 557450681 /nfs/dbraw/zinc/45/06/81/557450681.db2.gz VZAMJRPSGDWCKU-JBCNATCCSA-N 0 0 432.407 4.669 50 30 IJEARN C=CCOC(=O)c1sc(N[C@H]2OC(=O)c3ccccc32)c(C(=O)OCCCC)c1C ZINC000044827166 557537695 /nfs/dbraw/zinc/53/76/95/557537695.db2.gz IVBZUJBZJOUDIU-SFHVURJKSA-N 0 0 429.494 4.637 50 30 IJEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044973531 557541764 /nfs/dbraw/zinc/54/17/64/557541764.db2.gz FKAAFVDHIIKHIU-MRXNPFEDSA-N 0 0 439.541 4.670 50 30 IJEARN O=C(N/C(=N/c1cccc(Cl)c1)NCc1ccncc1)c1cccc(Br)c1 ZINC000045939960 557548591 /nfs/dbraw/zinc/54/85/91/557548591.db2.gz VPRFGTYSEGWLNR-UHFFFAOYSA-N 0 0 443.732 4.705 50 30 IJEARN Cc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccccc2Br)cc1C ZINC000045940506 557549092 /nfs/dbraw/zinc/54/90/92/557549092.db2.gz WURRNXCONZZDSM-UHFFFAOYSA-N 0 0 437.341 4.668 50 30 IJEARN C=CCc1cc(C=C2SC(=S)NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000002965066 557668256 /nfs/dbraw/zinc/66/82/56/557668256.db2.gz XADZBCZPFGOPKH-XSFVSMFZSA-N 0 0 441.574 4.679 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002977934 557669064 /nfs/dbraw/zinc/66/90/64/557669064.db2.gz WHFRKGMDZXFBIA-QFIPXVFZSA-N 0 0 434.521 4.660 50 30 IJEARN CCOc1ccc(N=C2NC(=O)SC2=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000000942182 562919746 /nfs/dbraw/zinc/91/97/46/562919746.db2.gz SPOBZJNHNZBXCH-FOCLMDBBSA-N 0 0 444.310 4.902 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccccc1 ZINC000003421695 562935542 /nfs/dbraw/zinc/93/55/42/562935542.db2.gz MNGCLRPBCYSDKT-HXUWFJFHSA-N 0 0 436.581 4.703 50 30 IJEARN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1 ZINC000009969624 562978142 /nfs/dbraw/zinc/97/81/42/562978142.db2.gz SVWUVFBDHGEBNF-XMMPIXPASA-N 0 0 427.500 4.830 50 30 IJEARN C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 ZINC000013124787 562984817 /nfs/dbraw/zinc/98/48/17/562984817.db2.gz VGXCVJYJBDMTEG-SUNKGSAMSA-N 0 0 448.543 4.625 50 30 IJEARN CCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)NC1=S ZINC000000980402 568648541 /nfs/dbraw/zinc/64/85/41/568648541.db2.gz BFOJRSPDTVQJRR-MFOYZWKCSA-N 0 0 432.332 4.522 50 30 IJEARN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000001067960 568655577 /nfs/dbraw/zinc/65/55/77/568655577.db2.gz UMWSIVKZGHPFES-UHFFFAOYSA-N 0 0 440.377 4.941 50 30 IJEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(/C=C/C)cc2OC)CC1=O ZINC000006014698 568740010 /nfs/dbraw/zinc/74/00/10/568740010.db2.gz QOSYHYFLASJACX-BFSLETRISA-N 0 0 431.536 4.659 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 ZINC000044167382 568749261 /nfs/dbraw/zinc/74/92/61/568749261.db2.gz HDFYCZIAXNHGMU-UHFFFAOYSA-N 0 0 432.955 4.855 50 30 IJEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000001241711 568774532 /nfs/dbraw/zinc/77/45/32/568774532.db2.gz IESPFPXQTHMWEY-ZMPUUUETSA-N 0 0 439.566 4.864 50 30 IJEARN N#Cc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000001286725 568776693 /nfs/dbraw/zinc/77/66/93/568776693.db2.gz WNQLUBQQVCJXGY-LRJXLTTPSA-N 0 0 426.501 4.723 50 30 IJEARN N#Cc1cn(Cc2csc(-c3ccc(F)cc3)n2)c2ccc(Br)cc2c1=O ZINC000084421687 568797948 /nfs/dbraw/zinc/79/79/48/568797948.db2.gz ARKNUMHGSKGAED-UHFFFAOYSA-N 0 0 440.297 4.947 50 30 IJEARN CCOc1ccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2cccc(F)c2)cc1 ZINC000015728924 568813361 /nfs/dbraw/zinc/81/33/61/568813361.db2.gz SRYAGXLCJUBIBB-UHFFFAOYSA-N 0 0 444.510 4.956 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc(OC)c1 ZINC000009328563 568818624 /nfs/dbraw/zinc/81/86/24/568818624.db2.gz DWFYYEZCSYQHSS-UHFFFAOYSA-N 0 0 444.354 4.877 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000001469764 568820650 /nfs/dbraw/zinc/82/06/50/568820650.db2.gz WQOZIWHDWKUWBB-DEOSSOPVSA-N 0 0 442.515 4.876 50 30 IJEARN C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000000824735 568832382 /nfs/dbraw/zinc/83/23/82/568832382.db2.gz PSBJBNVAYINEBH-OVKIHRCZSA-N 0 0 435.479 4.565 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)C1=O ZINC000000980221 568832564 /nfs/dbraw/zinc/83/25/64/568832564.db2.gz DHKHOURAYVPYLK-RQZCQDPDSA-N 0 0 433.302 4.665 50 30 IJEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2nc(C)cc(C)c2c1N ZINC000001035618 568832942 /nfs/dbraw/zinc/83/29/42/568832942.db2.gz CXZAETKKXJZKEB-UHFFFAOYSA-N 0 0 435.578 4.915 50 30 IJEARN C=C(C)Cn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002095988 568834529 /nfs/dbraw/zinc/83/45/29/568834529.db2.gz HWJFPQUGZPRVHI-UHFFFAOYSA-N 0 0 438.593 4.900 50 30 biogenic IJEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 ZINC000002232377 568834861 /nfs/dbraw/zinc/83/48/61/568834861.db2.gz SQFSXDKEZJNVHY-UHFFFAOYSA-N 0 0 448.329 4.718 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc2c1CC[C@H](C)C2 ZINC000017097690 568851079 /nfs/dbraw/zinc/85/10/79/568851079.db2.gz DOAYRIQPFQUCOQ-LBPRGKRZSA-N 0 0 431.612 4.505 50 30 IJEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102569776 568886378 /nfs/dbraw/zinc/88/63/78/568886378.db2.gz ZCWAEYIXJAXSEZ-NHFXJNLRSA-N 0 0 447.362 4.757 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000001846654 568916535 /nfs/dbraw/zinc/91/65/35/568916535.db2.gz OILSGAYRKYESQE-IIGRLWHBSA-N 0 0 440.525 4.628 50 30 IJEARN O=C(Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1)c1cc(Cl)cc(Cl)c1 ZINC000001884978 568917434 /nfs/dbraw/zinc/91/74/34/568917434.db2.gz NPOQKPYCDMYVAW-UBKPWBPPSA-N 0 0 428.282 4.818 50 30 IJEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC(C)C)c(=O)c1ccccc14 ZINC000008792536 568927354 /nfs/dbraw/zinc/92/73/54/568927354.db2.gz ZCSUMIRBNVXGMX-UHFFFAOYSA-N 0 0 439.515 4.614 50 30 biogenic IJEARN COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(C)cc1 ZINC000004231434 568939812 /nfs/dbraw/zinc/93/98/12/568939812.db2.gz WZCAEDQVOKKKOX-MFKUBSTISA-N 0 0 433.533 4.852 50 30 IJEARN COc1ccc(C(=O)COC(=O)CCSc2nc(-c3ccccc3)ccc2C#N)cc1 ZINC000013579566 569156270 /nfs/dbraw/zinc/15/62/70/569156270.db2.gz BZYOSNWTWAFFDU-UHFFFAOYSA-N 0 0 432.501 4.537 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CCCC2=N3)cc1OC ZINC000016960105 569168057 /nfs/dbraw/zinc/16/80/57/569168057.db2.gz CUMYZJMBWLEPGE-NRFANRHFSA-N 0 0 436.899 4.638 50 30 IJEARN C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1C ZINC000002544624 569185832 /nfs/dbraw/zinc/18/58/32/569185832.db2.gz IVAKLWNHFXAVSI-UHFFFAOYSA-N 0 0 427.961 4.769 50 30 IJEARN COc1ccc(N=C2S/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000252588611 569191788 /nfs/dbraw/zinc/19/17/88/569191788.db2.gz ACXWKVCECXLKFW-ZIHRUFSKSA-N 0 0 426.538 4.972 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccccc1C ZINC000252611196 569197332 /nfs/dbraw/zinc/19/73/32/569197332.db2.gz IHKAVJMNLWTVNK-IBGZPJMESA-N 0 0 443.956 4.803 50 30 IJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(C)c(C)c3)S2)cc1 ZINC000252629167 569203746 /nfs/dbraw/zinc/20/37/46/569203746.db2.gz UAARFLVRIFKWRS-FQEVSTJZSA-N 0 0 425.554 4.682 50 30 IJEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(C)c(C)c3)S2)cc1 ZINC000252629168 569203808 /nfs/dbraw/zinc/20/38/08/569203808.db2.gz UAARFLVRIFKWRS-HXUWFJFHSA-N 0 0 425.554 4.682 50 30 IJEARN CN(C)c1ccc(C=NNc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 ZINC000252630943 569204495 /nfs/dbraw/zinc/20/44/95/569204495.db2.gz VGDMXWILFNXANY-UHFFFAOYSA-N 0 0 443.576 4.507 50 30 IJEARN Clc1ccccc1CC=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252633841 569206083 /nfs/dbraw/zinc/20/60/83/569206083.db2.gz WHBPKKYZXJNKAR-ZVQRSXGVSA-N 0 0 425.968 4.617 50 30 IJEARN C=C(C)Cn1c(SC/C=C(\C)Cl)nc2ccc(I)cc2c1=O ZINC000002227475 569207972 /nfs/dbraw/zinc/20/79/72/569207972.db2.gz FKSGTMBPAWXUDH-IZZDOVSWSA-N 0 0 446.741 4.812 50 30 IJEARN CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1C#N ZINC000002377629 569289537 /nfs/dbraw/zinc/28/95/37/569289537.db2.gz GANPNAAEJCHGPL-UHFFFAOYSA-N 0 0 447.487 4.680 50 30 IJEARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000009445368 569296521 /nfs/dbraw/zinc/29/65/21/569296521.db2.gz RZVXTDUOONYYOL-UHFFFAOYSA-N 0 0 445.610 4.562 50 30 IJEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O ZINC000002407343 569300380 /nfs/dbraw/zinc/30/03/80/569300380.db2.gz ZACQNBABBIZZSN-GRSHGNNSSA-N 0 0 441.233 4.886 50 30 IJEARN CCOC(=O)Cc1csc(S[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000011387819 569302099 /nfs/dbraw/zinc/30/20/99/569302099.db2.gz UIOZMFBMLUMOFD-BXUJETTOSA-N 0 0 430.595 4.610 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2sc3c(c2c1=O)CCCC3 ZINC000002438457 569303898 /nfs/dbraw/zinc/30/38/98/569303898.db2.gz UHZYDQWWEGZMCO-UHFFFAOYSA-N 0 0 439.606 4.816 50 30 IJEARN CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)ccc1C ZINC000013133771 569311276 /nfs/dbraw/zinc/31/12/76/569311276.db2.gz GZQBGBMIDFPIBN-UHFFFAOYSA-N 0 0 448.544 4.783 50 30 IJEARN Cc1c(C(=O)Nc2ccc(OCC(F)(F)F)c(F)c2)nnn1-c1cccc(Cl)c1 ZINC000328589324 569316707 /nfs/dbraw/zinc/31/67/07/569316707.db2.gz MDDLORATLMCRAG-UHFFFAOYSA-N 0 0 428.773 4.946 50 30 IJEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)n1 ZINC000019644356 569324959 /nfs/dbraw/zinc/32/49/59/569324959.db2.gz MOZSEKPXKQDGLY-UHFFFAOYSA-N 0 0 446.363 4.853 50 30 IJEARN CC(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132811 569335418 /nfs/dbraw/zinc/33/54/18/569335418.db2.gz HAHCNDNXZWRIFM-BUVRLJJBSA-N 0 0 446.528 4.684 50 30 IJEARN COc1cccc(C(=O)Cc2nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3[nH]c2=O)c1 ZINC000020156459 569353666 /nfs/dbraw/zinc/35/36/66/569353666.db2.gz LKUFJMWRXWLRNQ-UCQKPKSFSA-N 0 0 441.487 4.695 50 30 IJEARN CCOC(=O)[C@H]1C(=O)Nc2sc3c(nc(N)c(C#N)c3C)c2[C@H]1c1ccccc1Cl ZINC000020170893 569354064 /nfs/dbraw/zinc/35/40/64/569354064.db2.gz XEEKZGOZUKLYQI-UKRRQHHQSA-N 0 0 440.912 4.625 50 30 IJEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCOCC1 ZINC000020410654 569364013 /nfs/dbraw/zinc/36/40/13/569364013.db2.gz NEHOOTOVVLNUDJ-CWMWJYQDSA-N 0 0 429.601 4.996 50 30 biogenic IJEARN COCOc1cc(F)ccc1-c1cc(-c2cccc(Br)c2)c(C#N)c(N)n1 ZINC000095910890 569375185 /nfs/dbraw/zinc/37/51/85/569375185.db2.gz HRSQYPQBFXXOJM-UHFFFAOYSA-N 0 0 428.261 4.754 50 30 IJEARN CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OC ZINC000096609969 569402209 /nfs/dbraw/zinc/40/22/09/569402209.db2.gz WQZHSECHRWWCDY-TWGQILOBSA-N 0 0 440.521 4.504 50 30 IJEARN COc1cc(CNc2nc3c(cccc3C#N)n2C)cc(OC)c1OCc1ccccc1 ZINC000225642585 569406286 /nfs/dbraw/zinc/40/62/86/569406286.db2.gz ZJFURHVBBRFSHE-UHFFFAOYSA-N 0 0 428.492 4.653 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C1=O)cn2C ZINC000028182428 569408571 /nfs/dbraw/zinc/40/85/71/569408571.db2.gz XQEGIQXNSJOPGI-CFRMEGHHSA-N 0 0 432.520 4.885 50 30 IJEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002730095 569418857 /nfs/dbraw/zinc/41/88/57/569418857.db2.gz ZFZPKPKFVKRYJY-HNNXBMFYSA-N 0 0 449.414 4.524 50 30 IJEARN CCc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000003041380 569438395 /nfs/dbraw/zinc/43/83/95/569438395.db2.gz XHIPMOYDCVJJLQ-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)c1 ZINC000003041859 569438460 /nfs/dbraw/zinc/43/84/60/569438460.db2.gz TVBGABHMZLKFQZ-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN CCc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2C)C1=O ZINC000003041718 569438467 /nfs/dbraw/zinc/43/84/67/569438467.db2.gz FXEXVCGHYOISAZ-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN C=CCN(C(=O)CSc1nc(C)cc(C)n1)c1nc(-c2ccc(OC)cc2)c(C)s1 ZINC000003310827 569445470 /nfs/dbraw/zinc/44/54/70/569445470.db2.gz UMYCWIGNQDBWHW-UHFFFAOYSA-N 0 0 440.594 4.845 50 30 IJEARN CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003375731 569448626 /nfs/dbraw/zinc/44/86/26/569448626.db2.gz HDZFTCPFCAAIPA-UHFFFAOYSA-N 0 0 431.974 4.899 50 30 IJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(Cl)cc2)n1CC ZINC000003431264 569450885 /nfs/dbraw/zinc/45/08/85/569450885.db2.gz QCYFUJSKBHMJIZ-UHFFFAOYSA-N 0 0 447.973 4.603 50 30 IJEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000004118317 569459539 /nfs/dbraw/zinc/45/95/39/569459539.db2.gz ODCOJXPXDGFICK-QQDOKKFESA-N 0 0 442.876 4.733 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(C)s2)C1=O ZINC000008396269 569463246 /nfs/dbraw/zinc/46/32/46/569463246.db2.gz ROXCYLBOZODTAK-GDNBJRDFSA-N 0 0 433.938 4.571 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008817926 569476979 /nfs/dbraw/zinc/47/69/79/569476979.db2.gz DWIRDYQOZJDEMO-GGAORHGYSA-N 0 0 449.547 4.750 50 30 IJEARN C=CCN1C(=O)/C(=C\c2cccc(OCCOc3cccc(OC)c3)c2)SC1=S ZINC000008872462 569480913 /nfs/dbraw/zinc/48/09/13/569480913.db2.gz JOHZMWWBJGKGFV-XSFVSMFZSA-N 0 0 427.547 4.540 50 30 IJEARN C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccc(Cl)cc1 ZINC000008941054 569488592 /nfs/dbraw/zinc/48/85/92/569488592.db2.gz VESKBRAGOMODDY-UHFFFAOYSA-N 0 0 437.956 4.513 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996613 569495803 /nfs/dbraw/zinc/49/58/03/569495803.db2.gz SPZKYQHXVIQTHY-QFIPXVFZSA-N 0 0 432.476 4.862 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(Cl)cc1 ZINC000009030409 569497010 /nfs/dbraw/zinc/49/70/10/569497010.db2.gz RRHNKXDNXPWDFK-UHFFFAOYSA-N 0 0 427.961 4.581 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009123891 569504232 /nfs/dbraw/zinc/50/42/32/569504232.db2.gz ASYVWZHNIDIDPJ-MWTRTKDXSA-N 0 0 429.472 4.690 50 30 IJEARN C=CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 ZINC000009176759 569509700 /nfs/dbraw/zinc/50/97/00/569509700.db2.gz CWCSQJWYVZZQCZ-UHFFFAOYSA-N 0 0 447.585 4.568 50 30 IJEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O)c1ccccc1 ZINC000009192104 569510731 /nfs/dbraw/zinc/51/07/31/569510731.db2.gz HCBSFPZFLZVEDZ-LWUPDDLQSA-N 0 0 430.456 4.995 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 ZINC000009272799 569517992 /nfs/dbraw/zinc/51/79/92/569517992.db2.gz HNJZIBNJLPNIBR-QHCPKHFHSA-N 0 0 428.488 4.544 50 30 IJEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCCC2 ZINC000009283819 569518986 /nfs/dbraw/zinc/51/89/86/569518986.db2.gz RCZZRTYWMMCCIR-UHFFFAOYSA-N 0 0 439.471 4.917 50 30 IJEARN Oc1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000009296476 569520456 /nfs/dbraw/zinc/52/04/56/569520456.db2.gz YKNGVAZGCBMSIV-PCLIKHOPSA-N 0 0 425.496 4.520 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009305790 569521261 /nfs/dbraw/zinc/52/12/61/569521261.db2.gz IOEYNNWRVMDJKS-KIBLKLHPSA-N 0 0 434.887 4.541 50 30 IJEARN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O ZINC000009353566 569524923 /nfs/dbraw/zinc/52/49/23/569524923.db2.gz FRKUOGCMUPTCJF-GOSISDBHSA-N 0 0 427.504 4.854 50 30 IJEARN CCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000009419176 569532516 /nfs/dbraw/zinc/53/25/16/569532516.db2.gz YFUKHFVAVWGKQM-KSEXSDGBSA-N 0 0 430.412 4.649 50 30 IJEARN COc1ccc(NC(=O)CCSc2nc3c(c(C(F)(F)F)c2C#N)CCCC3)cc1 ZINC000009422433 569532867 /nfs/dbraw/zinc/53/28/67/569532867.db2.gz CVHPMWFVLSDHER-UHFFFAOYSA-N 0 0 435.471 4.980 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000009484091 569539512 /nfs/dbraw/zinc/53/95/12/569539512.db2.gz NELPFJXVZVTUII-UPCLLVRISA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000009492989 569540693 /nfs/dbraw/zinc/54/06/93/569540693.db2.gz BMXHDROJBZIQEB-UHFFFAOYSA-N 0 0 425.897 4.573 50 30 IJEARN CSc1nc2n(n1)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009496008 569541181 /nfs/dbraw/zinc/54/11/81/569541181.db2.gz NVBZKFOUZRFXGT-OAHLLOKOSA-N 0 0 437.338 4.560 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2C2CCCCC2)c1C#N ZINC000009500706 569541575 /nfs/dbraw/zinc/54/15/75/569541575.db2.gz AZUHBTUEPAGOGC-UHFFFAOYSA-N 0 0 441.605 4.704 50 30 IJEARN COc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)cc1 ZINC000009540671 569545840 /nfs/dbraw/zinc/54/58/40/569545840.db2.gz UHSAURFSQGULIJ-UHFFFAOYSA-N 0 0 431.930 4.546 50 30 IJEARN Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)c1 ZINC000009545861 569546175 /nfs/dbraw/zinc/54/61/75/569546175.db2.gz LQVYMONNDOQJMY-UHFFFAOYSA-N 0 0 425.517 4.845 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccccc1OC ZINC000009549237 569546586 /nfs/dbraw/zinc/54/65/86/569546586.db2.gz IXWYVSBJZNPYGT-SJORKVTESA-N 0 0 434.565 4.598 50 30 IJEARN CN(CCC#N)C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000009562537 569547337 /nfs/dbraw/zinc/54/73/37/569547337.db2.gz ITSQDQZSAOMMLT-UHFFFAOYSA-N 0 0 432.471 4.568 50 30 IJEARN CCCCCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000009608564 569552161 /nfs/dbraw/zinc/55/21/61/569552161.db2.gz HNNULLLLXQQGHS-HXUWFJFHSA-N 0 0 428.558 4.600 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OCC)cc2)c1 ZINC000009631880 569553886 /nfs/dbraw/zinc/55/38/86/569553886.db2.gz ZQDNMJQKUJXAND-UHFFFAOYSA-N 0 0 436.533 4.719 50 30 IJEARN N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 ZINC000009662275 569557093 /nfs/dbraw/zinc/55/70/93/569557093.db2.gz XSZADYQNIYBYAX-UHFFFAOYSA-N 0 0 445.422 4.630 50 30 IJEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2cc(C)ccc2C(C)C)c(OC)c1 ZINC000009730616 569564497 /nfs/dbraw/zinc/56/44/97/569564497.db2.gz MQGFNVNQFSJNLM-WGOQTCKBSA-N 0 0 441.597 4.569 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731758 569564668 /nfs/dbraw/zinc/56/46/68/569564668.db2.gz ZBNDZQUSCHQWHQ-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN C[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788867 569567996 /nfs/dbraw/zinc/56/79/96/569567996.db2.gz WMGQDPMIACCHQN-LBPRGKRZSA-N 0 0 441.557 4.932 50 30 IJEARN N#Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)n2)cc1 ZINC000009822876 569569565 /nfs/dbraw/zinc/56/95/65/569569565.db2.gz MVTIPILKHALXDS-UHFFFAOYSA-N 0 0 437.480 5.000 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)sc2c1CCC2 ZINC000010021611 569577173 /nfs/dbraw/zinc/57/71/73/569577173.db2.gz PXKWNRGSEOOANB-UHFFFAOYSA-N 0 0 434.901 4.911 50 30 IJEARN Cc1ccc(C(=O)NC(=NC(=O)c2cccc(C)c2)N=c2[nH]c3ccccc3s2)cc1 ZINC000018272650 569584126 /nfs/dbraw/zinc/58/41/26/569584126.db2.gz XMNYJXASGWTQEH-UHFFFAOYSA-N 0 0 428.517 4.951 50 30 IJEARN C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1 ZINC000020160039 518470542 /nfs/dbraw/zinc/47/05/42/518470542.db2.gz JMNDCCQINHAKTC-FSJBWODESA-N 0 0 432.343 4.640 50 30 IJEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000013655294 518616254 /nfs/dbraw/zinc/61/62/54/518616254.db2.gz XVYXMJAHVHNOPT-GXHLCREISA-N 0 0 429.266 4.887 50 30 IJEARN C=CCCC(=O)N1CCOc2c(cc(-c3cc(C)c4cccc(OC)c4n3)cc2OC)C1 ZINC000012151806 518694009 /nfs/dbraw/zinc/69/40/09/518694009.db2.gz SHQUGLNPRMGIQR-UHFFFAOYSA-N 0 0 432.520 4.915 50 30 IJEARN C=CCN(C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)c1nc(-c2ccccc2)cs1 ZINC000040129361 518739305 /nfs/dbraw/zinc/73/93/05/518739305.db2.gz YZKNCKNRBXEPJV-UHFFFAOYSA-N 0 0 426.563 4.825 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000035765538 518743837 /nfs/dbraw/zinc/74/38/37/518743837.db2.gz KWGACWCMQUMRBF-UHFFFAOYSA-N 0 0 434.511 4.513 50 30 IJEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccc(F)cc1 ZINC000036032048 518795304 /nfs/dbraw/zinc/79/53/04/518795304.db2.gz VREBTHVCDKTDKW-UHFFFAOYSA-N 0 0 442.512 4.707 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(Cl)cc1Cl ZINC000012654556 518797678 /nfs/dbraw/zinc/79/76/78/518797678.db2.gz OOTNXHZQSNTVGQ-UHFFFAOYSA-N 0 0 448.306 4.646 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl ZINC000012909934 518817043 /nfs/dbraw/zinc/81/70/43/518817043.db2.gz QEBPWKCQUDPLFA-UHFFFAOYSA-N 0 0 447.969 4.739 50 30 IJEARN C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O ZINC000012343737 518842676 /nfs/dbraw/zinc/84/26/76/518842676.db2.gz HGBQRVNWSKBIQK-UDWIEESQSA-N 0 0 435.480 4.641 50 30 IJEARN C=CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c2ccccc2n(C)c1-c1ccccc1 ZINC000009526133 518887697 /nfs/dbraw/zinc/88/76/97/518887697.db2.gz GAMWJJAJELMOAH-HHHXNRCGSA-N 0 0 435.527 4.693 50 30 IJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2 ZINC000037603068 518915224 /nfs/dbraw/zinc/91/52/24/518915224.db2.gz FWGMAOBVTIYVHE-VPUSJEBWSA-N 0 0 448.607 4.975 50 30 IJEARN C=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 ZINC000002104363 519049659 /nfs/dbraw/zinc/04/96/59/519049659.db2.gz GJBNNKSVWLEKFN-JOCHJYFZSA-N 0 0 434.521 4.660 50 30 IJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1OC ZINC000020892444 519050190 /nfs/dbraw/zinc/05/01/90/519050190.db2.gz KCGYKIWGJIMDQQ-HSZRJFAPSA-N 0 0 435.549 4.837 50 30 IJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c1C ZINC000033019276 519123188 /nfs/dbraw/zinc/12/31/88/519123188.db2.gz ZKNUHNJSTYPVRM-UHFFFAOYSA-N 0 0 435.578 4.979 50 30 IJEARN C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1cccs1 ZINC000013844043 519148117 /nfs/dbraw/zinc/14/81/17/519148117.db2.gz JCUWAOUQWLZKOO-FBMGVBCBSA-N 0 0 441.397 4.516 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000001017548 519153895 /nfs/dbraw/zinc/15/38/95/519153895.db2.gz BNQUBDSFCHIBCG-UHFFFAOYSA-N 0 0 441.509 4.774 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(Cl)nc1 ZINC000012390224 519166837 /nfs/dbraw/zinc/16/68/37/519166837.db2.gz BMONAHCUBGZYSM-UHFFFAOYSA-N 0 0 443.956 4.733 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2sc(C)c(C)c2c1=O ZINC000013751922 519217216 /nfs/dbraw/zinc/21/72/16/519217216.db2.gz HYADDWOXFWYOLW-UHFFFAOYSA-N 0 0 433.986 4.953 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc(CC)cc2c1=O ZINC000001177421 519230768 /nfs/dbraw/zinc/23/07/68/519230768.db2.gz DMJAULPCCQGKCR-UHFFFAOYSA-N 0 0 449.395 4.944 50 30 IJEARN C=CCn1c(SCc2nc(CC(C)C)no2)nnc1-c1ccc(Br)cc1 ZINC000012765948 519246282 /nfs/dbraw/zinc/24/62/82/519246282.db2.gz IUDKUYJQVPFGTP-UHFFFAOYSA-N 0 0 434.363 4.767 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O ZINC000002645227 519257950 /nfs/dbraw/zinc/25/79/50/519257950.db2.gz RDKUZFFKQWRGAH-OAHLLOKOSA-N 0 0 448.573 4.825 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000009349739 519778489 /nfs/dbraw/zinc/77/84/89/519778489.db2.gz ORPNPMQEDKBKHR-HSZRJFAPSA-N 0 0 428.488 4.647 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000096024105 519974326 /nfs/dbraw/zinc/97/43/26/519974326.db2.gz PCHDSCMEMKJBPF-KKSFZXQISA-N 0 0 443.590 4.751 50 30 IJEARN CCCCCCCNC(=O)c1ccc2c(c1)ncn2-c1cc(OC)c(OC)c(OC)c1 ZINC000050861934 520056346 /nfs/dbraw/zinc/05/63/46/520056346.db2.gz PLURPRJKJQLPIQ-UHFFFAOYSA-N 0 0 425.529 4.752 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccncc1Br ZINC000025695319 520256965 /nfs/dbraw/zinc/25/69/65/520256965.db2.gz JRTIXCSWNXFRJE-UHFFFAOYSA-N 0 0 429.358 4.817 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@H]2c1ccco1 ZINC000021355901 520261540 /nfs/dbraw/zinc/26/15/40/520261540.db2.gz ZTZGKADJJBQRFH-HJPURHCSSA-N 0 0 435.524 4.785 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008996 520467160 /nfs/dbraw/zinc/46/71/60/520467160.db2.gz HYPOQTDCIIPKLP-OAQYLSRUSA-N 0 0 434.517 4.710 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258247 520536625 /nfs/dbraw/zinc/53/66/25/520536625.db2.gz QHXDYCHOOGVFME-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(Br)c2)C1=O ZINC000008916701 520538946 /nfs/dbraw/zinc/53/89/46/520538946.db2.gz RASCPPNCGIWRAA-VBKFSLOCSA-N 0 0 430.323 4.993 50 30 IJEARN CCOC(=O)C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)[C@H]1c1cccs1 ZINC000013465533 520545616 /nfs/dbraw/zinc/54/56/16/520545616.db2.gz DOTXSOYOEAKRGS-IBGZPJMESA-N 0 0 442.496 4.604 50 30 IJEARN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1O ZINC000012629168 520642209 /nfs/dbraw/zinc/64/22/09/520642209.db2.gz DGWFHGSCWWTGGE-ODCIPOBUSA-N 0 0 448.195 4.926 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000012487695 520879592 /nfs/dbraw/zinc/87/95/92/520879592.db2.gz GHFDOLDXYAPPCY-QFIPXVFZSA-N 0 0 432.451 4.711 50 30 IJEARN CCOc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc(C#N)cc3)sc2c1 ZINC000015868272 521299038 /nfs/dbraw/zinc/29/90/38/521299038.db2.gz CZUKOVMPFOLKIL-KRWDZBQOSA-N 0 0 429.505 4.535 50 30 IJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)c1 ZINC000001310353 521393572 /nfs/dbraw/zinc/39/35/72/521393572.db2.gz ZSFLOYFFJLURCM-YQMDHOPXSA-N 0 0 431.945 4.637 50 30 IJEARN CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008426821 521413514 /nfs/dbraw/zinc/41/35/14/521413514.db2.gz ADXIOSKSUIWBPO-XMMPIXPASA-N 0 0 432.520 4.701 50 30 IJEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000013363337 521581578 /nfs/dbraw/zinc/58/15/78/521581578.db2.gz DWSCVRMYPJXKMP-JOCHJYFZSA-N 0 0 432.549 4.991 50 30 IJEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722943 521711838 /nfs/dbraw/zinc/71/18/38/521711838.db2.gz NANCFHJSPAVOAJ-QFIPXVFZSA-N 0 0 425.554 4.865 50 30 IJEARN COc1c2c(cc3c1[C@@H](CC(=O)c1cccc(C#Cc4ccccc4)c1)N(C)CC3)OCO2 ZINC000036636074 521890153 /nfs/dbraw/zinc/89/01/53/521890153.db2.gz VGIVXYWLJJYBAP-HSZRJFAPSA-N 0 0 439.511 4.626 50 30 IJEARN COc1cc(Br)c(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1OC ZINC000036832180 522019584 /nfs/dbraw/zinc/01/95/84/522019584.db2.gz CTMJRYVZPOFTLM-JXMROGBWSA-N 0 0 447.329 4.892 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 ZINC000012372422 522877477 /nfs/dbraw/zinc/87/74/77/522877477.db2.gz VKZVOBHILZKOID-XMMPIXPASA-N 0 0 447.560 4.595 50 30 IJEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000000714625 522892419 /nfs/dbraw/zinc/89/24/19/522892419.db2.gz UFURXKHEKMHLRH-LJQANCHMSA-N 0 0 442.437 4.660 50 30 IJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000013552817 522934429 /nfs/dbraw/zinc/93/44/29/522934429.db2.gz UCYUTRZEGUHRIK-QMHKHESXSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc(C=NN2C(=O)CSC2=S)cc1COc1c(Cl)cccc1Cl ZINC000013961178 523437707 /nfs/dbraw/zinc/43/77/07/523437707.db2.gz VADODEXAKWEEKK-ODCIPOBUSA-N 0 0 441.361 4.775 50 30 IJEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(OC)c1 ZINC000006136496 523449546 /nfs/dbraw/zinc/44/95/46/523449546.db2.gz RIISUPHHAPDSNA-PCLIKHOPSA-N 0 0 441.495 4.822 50 30 IJEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000009318960 523542642 /nfs/dbraw/zinc/54/26/42/523542642.db2.gz KSAYVAPUTZWRLP-XYOKQWHBSA-N 0 0 436.435 4.967 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000009861068 523563597 /nfs/dbraw/zinc/56/35/97/523563597.db2.gz NZELBWKHYFVMQH-HSZRJFAPSA-N 0 0 431.463 4.655 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2F)c1C ZINC000032973353 523634375 /nfs/dbraw/zinc/63/43/75/523634375.db2.gz GFBIRKVJORWINI-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 ZINC000035369283 523827809 /nfs/dbraw/zinc/82/78/09/523827809.db2.gz ZAPGXAOOUHCFON-PAXQOXJBSA-N 0 0 434.495 4.746 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000002981070 523968462 /nfs/dbraw/zinc/96/84/62/523968462.db2.gz QXFRIEMZWNOFRY-XMMPIXPASA-N 0 0 433.504 4.636 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000004167946 524107531 /nfs/dbraw/zinc/10/75/31/524107531.db2.gz LECWLHFOFQHXDD-HSZRJFAPSA-N 0 0 432.520 4.619 50 30 IJEARN COc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000013653627 524321318 /nfs/dbraw/zinc/32/13/18/524321318.db2.gz KZGQIIARGVDVPX-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN Cc1cc(C)cc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)c1 ZINC000003041539 524437009 /nfs/dbraw/zinc/43/70/09/524437009.db2.gz GKVDYYYJDOFMKC-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN COc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068576227 524603008 /nfs/dbraw/zinc/60/30/08/524603008.db2.gz KZRFQMJNMVFWRV-SECBINFHSA-N 0 0 435.189 4.669 50 30 IJEARN COc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068576224 524621156 /nfs/dbraw/zinc/62/11/56/524621156.db2.gz KZRFQMJNMVFWRV-VIFPVBQESA-N 0 0 435.189 4.669 50 30 IJEARN C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1)c1ccccc1 ZINC000013644081 525161167 /nfs/dbraw/zinc/16/11/67/525161167.db2.gz QUJKLQMUQPLXGG-YOUFYPILSA-N 0 0 427.552 4.597 50 30 IJEARN Cc1ccc(NC(=O)Nc2ccc(SC3=C(N)C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000021348705 525184861 /nfs/dbraw/zinc/18/48/61/525184861.db2.gz QVYZRROOQNTCIA-UHFFFAOYSA-N 0 0 429.501 4.981 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000013519246 525229648 /nfs/dbraw/zinc/22/96/48/525229648.db2.gz RLLVVEPPUYDGQZ-DOTOQJQBSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5Cl)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000013574678 525279228 /nfs/dbraw/zinc/27/92/28/525279228.db2.gz YCCAOZZFNNRGCX-FQEVSTJZSA-N 0 0 446.894 4.841 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(O)c2)cc1 ZINC000021660465 525401366 /nfs/dbraw/zinc/40/13/66/525401366.db2.gz MFZFMBLQFXJHDU-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)o1 ZINC000008861139 525559044 /nfs/dbraw/zinc/55/90/44/525559044.db2.gz SZZVCVFNOWUYOH-OEAKJJBVSA-N 0 0 435.461 4.629 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C ZINC000020646738 525597507 /nfs/dbraw/zinc/59/75/07/525597507.db2.gz VKYHRZAQGUHHKK-MNYIXBCESA-N 0 0 446.547 4.987 50 30 IJEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nccc(C(F)(F)F)n2)c1C#N ZINC000022614679 525679497 /nfs/dbraw/zinc/67/94/97/525679497.db2.gz NHVYXDXGMZINMZ-UHFFFAOYSA-N 0 0 431.443 4.505 50 30 IJEARN Cc1ccc(-c2cnc(-n3c4c(cc(C#N)c3=O)C(=O)C[C@@H](c3ccco3)C4)s2)cc1C ZINC000020850784 525768471 /nfs/dbraw/zinc/76/84/71/525768471.db2.gz IHTGHCVAUSCGEF-KRWDZBQOSA-N 0 0 441.512 4.955 50 30 IJEARN Cc1ccc(-c2csc(NC(=O)CSc3nc4c(cc3C#N)C(=O)CCC4)n2)cc1 ZINC000015670059 525781170 /nfs/dbraw/zinc/78/11/70/525781170.db2.gz HPDVDRHSKZUZLR-UHFFFAOYSA-N 0 0 434.546 4.635 50 30 IJEARN C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000025151028 525915169 /nfs/dbraw/zinc/91/51/69/525915169.db2.gz OPNYTXWPTIFXLV-CQSZACIVSA-N 0 0 432.883 4.507 50 30 IJEARN CSc1nc(NC(=O)C(F)(F)F)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000095696371 526214755 /nfs/dbraw/zinc/21/47/55/526214755.db2.gz OUJHNFIQAFWJFK-UHFFFAOYSA-N 0 0 438.275 4.528 50 30 IJEARN COc1cccc(OC)c1C(=O)Nc1ccc([C@H](C#N)Cc2ccc(N(C)C)cc2)cc1 ZINC000001033185 526218371 /nfs/dbraw/zinc/21/83/71/526218371.db2.gz MPAWPIHOJPTLTH-FQEVSTJZSA-N 0 0 429.520 4.872 50 30 IJEARN N#Cc1cccnc1Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 ZINC000012742540 526754232 /nfs/dbraw/zinc/75/42/32/526754232.db2.gz AWUKMBLCWQBYIA-UHFFFAOYSA-N 0 0 438.310 4.767 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccs1 ZINC000020503254 526827045 /nfs/dbraw/zinc/82/70/45/526827045.db2.gz TUCYXGDMSVKZIN-DEOSSOPVSA-N 0 0 433.533 4.638 50 30 IJEARN Cc1sc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc1-c1ccc(F)c(F)c1 ZINC000025282562 526878834 /nfs/dbraw/zinc/87/88/34/526878834.db2.gz UPAWCXYWAQOBGP-UHFFFAOYSA-N 0 0 439.491 4.519 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000102930977 526957598 /nfs/dbraw/zinc/95/75/98/526957598.db2.gz FDTHNGJTNWRROE-MRJHHRETSA-N 0 0 433.847 4.695 50 30 IJEARN O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](c2ccccc2)C1 ZINC000023001896 526960860 /nfs/dbraw/zinc/96/08/60/526960860.db2.gz WWYKWTNFJAAIMW-INIZCTEOSA-N 0 0 435.877 4.906 50 30 IJEARN O=C1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101607067 527031955 /nfs/dbraw/zinc/03/19/55/527031955.db2.gz GMBVWCPYGIYDHX-OAQYLSRUSA-N 0 0 428.415 4.769 50 30 IJEARN O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000012275932 527112024 /nfs/dbraw/zinc/11/20/24/527112024.db2.gz GOMFQOTWSUTRJN-NARKXODRSA-N 0 0 430.489 4.676 50 30 IJEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1ccc(F)cc1 ZINC000020575781 527139197 /nfs/dbraw/zinc/13/91/97/527139197.db2.gz PMFBUXDDBJGRJY-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=c1c2c([nH]n1-c1cc(Cl)ccc1Cl)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)cc1 ZINC000018196386 527455820 /nfs/dbraw/zinc/45/58/20/527455820.db2.gz GBXJHDLPYNUAAO-SFHVURJKSA-N 0 0 442.302 4.743 50 30 IJEARN O=c1c(C=[NH+]CCO)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000013401178 527522467 /nfs/dbraw/zinc/52/24/67/527522467.db2.gz KGPASKXXUYTWKE-SSDVNMTOSA-N 0 0 444.969 4.545 50 30 IJEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1 ZINC000025693456 527619614 /nfs/dbraw/zinc/61/96/14/527619614.db2.gz JPXBVIHKOLJDDG-VOMDNODZSA-N 0 0 429.388 4.690 50 30 IJEARN COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000000702992 555543571 /nfs/dbraw/zinc/54/35/71/555543571.db2.gz UXHKDWWZLOERGX-JOCHJYFZSA-N 0 0 445.427 4.519 50 30 IJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(F)c(F)c2)cc1 ZINC000000861218 555572411 /nfs/dbraw/zinc/57/24/11/555572411.db2.gz JBLPVAFYIZBOTK-QHCPKHFHSA-N 0 0 439.458 4.685 50 30 IJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937293 555585984 /nfs/dbraw/zinc/58/59/84/555585984.db2.gz CMYRDBALZSJNJN-FZKQIMNGSA-N 0 0 434.565 4.733 50 30 IJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 ZINC000001456941 555699933 /nfs/dbraw/zinc/69/99/33/555699933.db2.gz BSDVNNBFMCFLDZ-CJAUYULYSA-N 0 0 447.531 4.714 50 30 IJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 ZINC000001456945 555700248 /nfs/dbraw/zinc/70/02/48/555700248.db2.gz UQNNQKRYIWEKHN-CJAUYULYSA-N 0 0 447.531 4.714 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002055454 555730540 /nfs/dbraw/zinc/73/05/40/555730540.db2.gz VAZSHEYIAPSDBL-JOCHJYFZSA-N 0 0 427.541 4.651 50 30 IJEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1 ZINC000002064666 555733126 /nfs/dbraw/zinc/73/31/26/555733126.db2.gz NHEHBAVKQFQKJV-MAVBTGMRSA-N 0 0 445.972 4.645 50 30 IJEARN COc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1OCc1ccccc1 ZINC000002342587 555770203 /nfs/dbraw/zinc/77/02/03/555770203.db2.gz YACUODKVHXYIES-MFKUBSTISA-N 0 0 446.532 4.616 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1C ZINC000002759231 555812044 /nfs/dbraw/zinc/81/20/44/555812044.db2.gz XFJQDHDSKSAGME-XMMPIXPASA-N 0 0 433.552 4.656 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002776310 555818110 /nfs/dbraw/zinc/81/81/10/555818110.db2.gz ZDJRHHNLDYNCDY-IBGZPJMESA-N 0 0 432.904 4.805 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(O)cc1 ZINC000002788570 555821377 /nfs/dbraw/zinc/82/13/77/555821377.db2.gz CRKKVKADHCANPD-AVRWGWEMSA-N 0 0 447.531 4.716 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 ZINC000002868678 555848749 /nfs/dbraw/zinc/84/87/49/555848749.db2.gz XSJRVMAOYJIPBB-BXKMTCNYSA-N 0 0 436.577 4.739 50 30 IJEARN CC[C@@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 ZINC000002873512 555850672 /nfs/dbraw/zinc/85/06/72/555850672.db2.gz HJWVPCCDUUPUKG-IXBOPPFXSA-N 0 0 443.345 4.894 50 30 IJEARN CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)cc1 ZINC000002958536 555867218 /nfs/dbraw/zinc/86/72/18/555867218.db2.gz MGNHDVFTYCTMGY-NLOAGFHQSA-N 0 0 428.920 4.794 50 30 IJEARN COc1ccc(OC)c(-c2csc(C3=C(N)N(c4ccc(C(C)C)cc4)CC3=O)n2)c1 ZINC000034769637 555892405 /nfs/dbraw/zinc/89/24/05/555892405.db2.gz BETHDZIMFBOHPM-UHFFFAOYSA-N 0 0 435.549 4.667 50 30 IJEARN O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000034916928 555930515 /nfs/dbraw/zinc/93/05/15/555930515.db2.gz PTJJZSBGPSQLHX-GFCCVEGCSA-N 0 0 448.338 4.851 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 ZINC000003670741 555945762 /nfs/dbraw/zinc/94/57/62/555945762.db2.gz XCNDXXRPBKSOES-HSZRJFAPSA-N 0 0 439.458 4.555 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000004168421 555972224 /nfs/dbraw/zinc/97/22/24/555972224.db2.gz LKNLELVWOCRJGX-XMMPIXPASA-N 0 0 432.520 4.619 50 30 IJEARN CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000004215623 555976735 /nfs/dbraw/zinc/97/67/35/555976735.db2.gz WUVPAYPBMZMHJO-IMNLCBETSA-N 0 0 428.569 4.772 50 30 in-man IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006143933 556077790 /nfs/dbraw/zinc/07/77/90/556077790.db2.gz MBEDMSUPYBMYQX-HSZRJFAPSA-N 0 0 428.488 4.567 50 30 IJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(C)o2)cc1 ZINC000006407796 556086587 /nfs/dbraw/zinc/08/65/87/556086587.db2.gz XRQZDPSRFVTDLH-DEOSSOPVSA-N 0 0 435.520 4.944 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000006442984 556087694 /nfs/dbraw/zinc/08/76/94/556087694.db2.gz ROTSCGJYQNSWEQ-KBMIEXCESA-N 0 0 447.531 4.547 50 30 IJEARN CCOC(=O)/C(C(N)=O)=C1/O[C@H](c2ccc(Cl)cc2)C/C1=N\c1ccc(Cl)cc1 ZINC000205473259 556102224 /nfs/dbraw/zinc/10/22/24/556102224.db2.gz NCQNKFDCRGPNIK-HIJMULSKSA-N 0 0 433.291 4.530 50 30 IJEARN O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCCc2ccccc2)c1 ZINC000003022331 556157068 /nfs/dbraw/zinc/15/70/68/556157068.db2.gz DEGLEXRKCHMTCP-UHFFFAOYSA-N 0 0 432.904 4.636 50 30 IJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(C)cc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000008384975 556160573 /nfs/dbraw/zinc/16/05/73/556160573.db2.gz RSXPFGJZSBMCPY-ZMOGYAJESA-N 0 0 432.919 4.826 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000008385106 556160902 /nfs/dbraw/zinc/16/09/02/556160902.db2.gz GLWYDOGHYHVBSF-NKWDDMGQSA-N 0 0 431.945 4.637 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Br)c1=O ZINC000008398011 556164603 /nfs/dbraw/zinc/16/46/03/556164603.db2.gz SFNVXOXKZCHRAG-JXMROGBWSA-N 0 0 437.131 4.900 50 30 IJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008433419 556172720 /nfs/dbraw/zinc/17/27/20/556172720.db2.gz OETJSYXGMMVLTI-DENIHFKCSA-N 0 0 439.508 4.524 50 30 IJEARN O=C(Nc1c2c(nc3c1CCCC3)CCC2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008453890 556184778 /nfs/dbraw/zinc/18/47/78/556184778.db2.gz VNODCCGFILQIHH-UHFFFAOYSA-N 0 0 434.302 4.856 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009020116 556241656 /nfs/dbraw/zinc/24/16/56/556241656.db2.gz WCRNLLKJQIYMIW-OAQYLSRUSA-N 0 0 441.911 4.520 50 30 IJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009065439 556244826 /nfs/dbraw/zinc/24/48/26/556244826.db2.gz CYFNADYJCIYAFD-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OCC ZINC000009261389 556269252 /nfs/dbraw/zinc/26/92/52/556269252.db2.gz JEIZWNHOFIUQGD-AIQBXGKYSA-N 0 0 438.549 4.901 50 30 IJEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000009271506 556270983 /nfs/dbraw/zinc/27/09/83/556270983.db2.gz VIGHFEIGHPWCDQ-JOCHJYFZSA-N 0 0 433.435 4.626 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000009328507 556282326 /nfs/dbraw/zinc/28/23/26/556282326.db2.gz LVVLFUAAMHPBQR-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009370813 556286212 /nfs/dbraw/zinc/28/62/12/556286212.db2.gz AGAPHKHNYQBLCX-QHCPKHFHSA-N 0 0 429.472 4.704 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009379696 556286806 /nfs/dbraw/zinc/28/68/06/556286806.db2.gz CYIXCDFALUCIJR-QGZVFWFLSA-N 0 0 440.710 4.872 50 30 IJEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013800760 556310189 /nfs/dbraw/zinc/31/01/89/556310189.db2.gz ZMWRUUVMDNMEBM-JOCHJYFZSA-N 0 0 441.579 4.612 50 30 IJEARN COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(Br)cc1 ZINC000013960036 556347117 /nfs/dbraw/zinc/34/71/17/556347117.db2.gz WLGWAHUNUBLGHC-YCRREMRBSA-N 0 0 427.298 4.666 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCc2cccs2)cc1 ZINC000032829070 556413453 /nfs/dbraw/zinc/41/34/53/556413453.db2.gz YBDIQGGNWOGLJI-OAQYLSRUSA-N 0 0 448.573 4.693 50 30 IJEARN COc1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1OCc1ccccc1 ZINC000015659422 556541270 /nfs/dbraw/zinc/54/12/70/556541270.db2.gz BVFWMQLONHUWRT-USHMODERSA-N 0 0 429.564 4.734 50 30 IJEARN CC(C)[C@H]1CN(C(=O)c2cccc(C#N)c2)c2ccccc2N1C(=O)c1cccc(C#N)c1 ZINC000072307939 556563285 /nfs/dbraw/zinc/56/32/85/556563285.db2.gz CXHIGOIBFOEYHC-RUZDIDTESA-N 0 0 434.499 4.762 50 30 IJEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccs2)C2=C(CCCC2=O)N3)cc1 ZINC000033810239 556568262 /nfs/dbraw/zinc/56/82/62/556568262.db2.gz HUCUIZACQRTJSG-LJQANCHMSA-N 0 0 435.574 4.997 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000015961581 556569358 /nfs/dbraw/zinc/56/93/58/556569358.db2.gz KFIOYFNTVQOZBK-NRFANRHFSA-N 0 0 443.503 4.566 50 30 IJEARN CC[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013494689 556588612 /nfs/dbraw/zinc/58/86/12/556588612.db2.gz KQNYSSPALGJWSY-GOSISDBHSA-N 0 0 435.578 4.860 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2OCC)c(C)n1 ZINC000032972777 556591102 /nfs/dbraw/zinc/59/11/02/556591102.db2.gz BLFDSWPSCDVABE-UHFFFAOYSA-N 0 0 433.556 4.707 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(F)c(F)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972892 556591503 /nfs/dbraw/zinc/59/15/03/556591503.db2.gz HULKWQPGONQAPC-UHFFFAOYSA-N 0 0 425.483 4.586 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2OC)c(C)n1 ZINC000032972955 556591697 /nfs/dbraw/zinc/59/16/97/556591697.db2.gz CYIWSKKCLGZKQW-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1C)NCCc1c(C)nn(CC)c1C ZINC000032973159 556593353 /nfs/dbraw/zinc/59/33/53/556593353.db2.gz PMMSFFIJSCTDOT-UHFFFAOYSA-N 0 0 447.583 4.668 50 30 IJEARN CN(C)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000016265889 556595384 /nfs/dbraw/zinc/59/53/84/556595384.db2.gz XLKXFYMQMKUAID-YMVPSHTBSA-N 0 0 444.560 4.918 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(C)c1C ZINC000032973712 556595581 /nfs/dbraw/zinc/59/55/81/556595581.db2.gz LNRFURWHFJQTFQ-UHFFFAOYSA-N 0 0 435.547 4.542 50 30 IJEARN COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000016266973 556595613 /nfs/dbraw/zinc/59/56/13/556595613.db2.gz KMXSDOCGGMZWAS-MYINAWNNSA-N 0 0 445.500 4.623 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1C ZINC000016393144 556604772 /nfs/dbraw/zinc/60/47/72/556604772.db2.gz RGSDHPUKWZTNFR-UQBPGWFLSA-N 0 0 430.548 4.596 50 30 IJEARN CCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032998114 556609027 /nfs/dbraw/zinc/60/90/27/556609027.db2.gz JMGFKYADIRBLLJ-FQEVSTJZSA-N 0 0 437.912 4.620 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2)cc1 ZINC000016731789 556631321 /nfs/dbraw/zinc/63/13/21/556631321.db2.gz RRWQSRSYKZTMPH-QHCPKHFHSA-N 0 0 435.520 4.645 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016732542 556631977 /nfs/dbraw/zinc/63/19/77/556631977.db2.gz IYZDRDYEBFEUSW-XMMPIXPASA-N 0 0 440.499 4.733 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733165 556632236 /nfs/dbraw/zinc/63/22/36/556632236.db2.gz TXDBXLSCPZOHFY-UPVQGACJSA-N 0 0 447.531 4.571 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000100648415 556639311 /nfs/dbraw/zinc/63/93/11/556639311.db2.gz MUERKKKJXRTXSK-SBUREZEXSA-N 0 0 442.544 4.538 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000017085056 556657186 /nfs/dbraw/zinc/65/71/86/556657186.db2.gz SHFOICCXNUQYHN-AGHKFTSRSA-N 0 0 435.549 4.652 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C2CCCCC2)cc1 ZINC000017098704 556663565 /nfs/dbraw/zinc/66/35/65/556663565.db2.gz FVMGNICMGDDUNM-IWIPYMOSSA-N 0 0 433.961 4.561 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000000823445 556699433 /nfs/dbraw/zinc/69/94/33/556699433.db2.gz UGNLXJLUXMMUGN-LJQANCHMSA-N 0 0 448.357 4.625 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000100951276 556700321 /nfs/dbraw/zinc/70/03/21/556700321.db2.gz QYCBSLXGZUSVHY-QGZVFWFLSA-N 0 0 445.972 4.876 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC ZINC000002071187 556798451 /nfs/dbraw/zinc/79/84/51/556798451.db2.gz QYPNZWMZWKBTKX-SFQUDFHCSA-N 0 0 428.282 4.757 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019643501 556838349 /nfs/dbraw/zinc/83/83/49/556838349.db2.gz ZHJYQTXRGPQHTK-UQBPGWFLSA-N 0 0 445.515 4.729 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019795273 556916280 /nfs/dbraw/zinc/91/62/80/556916280.db2.gz ZKBVRZIFELCLMX-HXUWFJFHSA-N 0 0 427.426 4.707 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000016393442 557150880 /nfs/dbraw/zinc/15/08/80/557150880.db2.gz CTCTXJMRPBKVCM-MHECFPHRSA-N 0 0 425.488 4.675 50 30 IJEARN C#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)n1nnc2ccccc21 ZINC000003152138 557165666 /nfs/dbraw/zinc/16/56/66/557165666.db2.gz LVPJLTLNKDSCCC-UHFFFAOYSA-N 0 0 443.073 4.523 50 30 IJEARN CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccc(C)cc4)o3)NC2=O)cc1 ZINC000011565537 557201555 /nfs/dbraw/zinc/20/15/55/557201555.db2.gz GGLNFYLMGVOIOV-BHSKHCGUSA-N 0 0 433.533 4.818 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1C ZINC000096585589 557203376 /nfs/dbraw/zinc/20/33/76/557203376.db2.gz IAYXEBWTZVCVRH-OHYPFYFLSA-N 0 0 438.575 4.546 50 30 IJEARN Cc1c2c(ccc1Cl)/C(=C1/S/C(=N/c3cccc(C(F)(F)F)c3)NC1=O)C(=O)N2 ZINC000096836128 557205492 /nfs/dbraw/zinc/20/54/92/557205492.db2.gz ITSISOWLFAMUFZ-SQFISAMPSA-N 0 0 437.830 4.881 50 30 IJEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCc3ccccc3C2)n1 ZINC000000804135 557223706 /nfs/dbraw/zinc/22/37/06/557223706.db2.gz DLYIJCQFOOIFRF-UHFFFAOYSA-N 0 0 433.499 4.947 50 30 IJEARN CCCCCCCCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCCCCCCC)c3=O ZINC000098022956 557232262 /nfs/dbraw/zinc/23/22/62/557232262.db2.gz RFZVMUWVEMNLPS-UHFFFAOYSA-N 0 0 440.584 4.633 50 30 IJEARN C=CCN(C(=O)c1cccc(N2CCCC2=O)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000018083622 557235619 /nfs/dbraw/zinc/23/56/19/557235619.db2.gz YFWBBJTXEWHLMN-UHFFFAOYSA-N 0 0 448.504 4.678 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccnc1 ZINC000018196875 557248309 /nfs/dbraw/zinc/24/83/09/557248309.db2.gz XMWGMWBAHLJWKB-KKSFZXQISA-N 0 0 440.528 4.580 50 30 IJEARN CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC ZINC000101141000 557261787 /nfs/dbraw/zinc/26/17/87/557261787.db2.gz VGXZIOZOJHUCNN-UHFFFAOYSA-N 0 0 445.519 4.544 50 30 IJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(Br)cc1 ZINC000101284424 557267417 /nfs/dbraw/zinc/26/74/17/557267417.db2.gz PACSCUPPZPJBRE-SFHVURJKSA-N 0 0 448.365 4.628 50 30 IJEARN Cc1cc2c(c(Br)c1)NC(=O)/C2=C1\S/C(=N\c2ccccc2Cl)NC1=O ZINC000100791996 557276223 /nfs/dbraw/zinc/27/62/23/557276223.db2.gz FFNCBCYMYCOOCG-SQFISAMPSA-N 0 0 448.729 4.625 50 30 IJEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000103297082 557314751 /nfs/dbraw/zinc/31/47/51/557314751.db2.gz FDFHIPUMURZBEG-LJQANCHMSA-N 0 0 445.972 4.709 50 30 IJEARN COc1cc2c(cc1C)/C(=N/OC(=O)c1ccccc1I)CCC2 ZINC000103749349 557318201 /nfs/dbraw/zinc/31/82/01/557318201.db2.gz VTVWITVARLXYMY-HEHNFIMWSA-N 0 0 435.261 4.506 50 30 IJEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000102369359 557318779 /nfs/dbraw/zinc/31/87/79/557318779.db2.gz RMFMILGTAWRSEC-HOGKFDNTSA-N 0 0 432.476 4.705 50 30 IJEARN CC1=CC(=O)C(=C2C[C@@H](c3ccc(Br)cc3)Nc3ccccc3N2)C(=O)O1 ZINC000102437560 557322956 /nfs/dbraw/zinc/32/29/56/557322956.db2.gz COIPLQLDXBSOQY-DMEQXSTQSA-N 0 0 425.282 4.702 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102536489 557345466 /nfs/dbraw/zinc/34/54/66/557345466.db2.gz BVHHMHSSOLMHJK-ONDFOOFZSA-N 0 0 439.511 4.940 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102620154 557359647 /nfs/dbraw/zinc/35/96/47/557359647.db2.gz ACDKQLKLIDXAQU-HOGKFDNTSA-N 0 0 444.443 4.538 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000102647154 557360998 /nfs/dbraw/zinc/36/09/98/557360998.db2.gz WOPTWPFWTIOJOD-DWEDTRNSSA-N 0 0 432.303 4.594 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc3ccccc32)s1 ZINC000102693528 557364555 /nfs/dbraw/zinc/36/45/55/557364555.db2.gz VXZKNDCZJQQXBV-YDJIHCHBSA-N 0 0 445.475 4.765 50 30 IJEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)c2cc1OC ZINC000044167540 557364945 /nfs/dbraw/zinc/36/49/45/557364945.db2.gz PWKYIGPHHSPKSM-UHFFFAOYSA-N 0 0 444.535 4.596 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102731259 557371444 /nfs/dbraw/zinc/37/14/44/557371444.db2.gz RUIAUKSAMPMNPW-HOGKFDNTSA-N 0 0 448.906 4.674 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102712206 557374074 /nfs/dbraw/zinc/37/40/74/557374074.db2.gz NPMJJBZMVNTQDO-HOGKFDNTSA-N 0 0 432.476 4.741 50 30 IJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)c1 ZINC000100248439 557390506 /nfs/dbraw/zinc/39/05/06/557390506.db2.gz ZSFLOYFFJLURCM-QAYQYMSWSA-N 0 0 431.945 4.637 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 ZINC000102863604 557403636 /nfs/dbraw/zinc/40/36/36/557403636.db2.gz VGOGAANWEATFLC-SELCWUDQSA-N 0 0 440.546 4.846 50 30 IJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102885714 557409357 /nfs/dbraw/zinc/40/93/57/557409357.db2.gz GHVFAQGUFOJNHZ-JBCNATCCSA-N 0 0 436.895 4.621 50 30 IJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102885717 557409400 /nfs/dbraw/zinc/40/94/00/557409400.db2.gz GHVFAQGUFOJNHZ-MRJHHRETSA-N 0 0 436.895 4.621 50 30 IJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000033568579 557411728 /nfs/dbraw/zinc/41/17/28/557411728.db2.gz KPZOAJUWXMGKFU-JCAVJTNVSA-N 0 0 446.370 4.702 50 30 IJEARN C=CCOc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000033572099 557412933 /nfs/dbraw/zinc/41/29/33/557412933.db2.gz PAWZENYVGNCUHZ-OQKWZONESA-N 0 0 425.444 4.994 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2cccs2)C1=O ZINC000103707076 557440876 /nfs/dbraw/zinc/44/08/76/557440876.db2.gz OXSSNIDKCTVGAT-GHRIWEEISA-N 0 0 441.574 4.907 50 30 IJEARN CC/N=C1\S/C(=C/c2ccc(OCCOc3ccccc3)c(OCC)c2)C(=O)N1CC ZINC000103748882 557441288 /nfs/dbraw/zinc/44/12/88/557441288.db2.gz JIMMDGAROLUHEK-AIQBXGKYSA-N 0 0 440.565 4.855 50 30 IJEARN C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCCC1 ZINC000012062274 557526290 /nfs/dbraw/zinc/52/62/90/557526290.db2.gz AKCVIOVBUMOQLU-UHFFFAOYSA-N 0 0 435.593 4.948 50 30 IJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(O)cc2)cc1 ZINC000044859113 557538311 /nfs/dbraw/zinc/53/83/11/557538311.db2.gz WRJDCUPPNBASNB-QHCPKHFHSA-N 0 0 442.519 4.808 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2)cc1 ZINC000044859067 557538316 /nfs/dbraw/zinc/53/83/16/557538316.db2.gz KIEOYDMJLKCVBO-QHCPKHFHSA-N 0 0 428.492 4.556 50 30 IJEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044973526 557541759 /nfs/dbraw/zinc/54/17/59/557541759.db2.gz FKAAFVDHIIKHIU-INIZCTEOSA-N 0 0 439.541 4.670 50 30 IJEARN CCc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)cc1 ZINC000045940348 557548863 /nfs/dbraw/zinc/54/88/63/557548863.db2.gz GHRFPODJGJTINR-UHFFFAOYSA-N 0 0 437.341 4.805 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C(C)C)cc2)c1 ZINC000045940653 557549088 /nfs/dbraw/zinc/54/90/88/557549088.db2.gz JFQDNIIAQSCNIQ-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1 ZINC000000869918 557832014 /nfs/dbraw/zinc/83/20/14/557832014.db2.gz ZLAFUZLNANORRJ-UHFFFAOYSA-N 0 0 443.985 4.678 50 30 IJEARN O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1 ZINC000002363903 562927137 /nfs/dbraw/zinc/92/71/37/562927137.db2.gz NYPSOCBVGJNPIT-UHFFFAOYSA-N 0 0 435.324 4.513 50 30 IJEARN CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000008685176 562962417 /nfs/dbraw/zinc/96/24/17/562962417.db2.gz LGOSHSYKYAALMV-UHFFFAOYSA-N 0 0 430.485 4.708 50 30 IJEARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccco2)c1=O ZINC000008690135 562963127 /nfs/dbraw/zinc/96/31/27/562963127.db2.gz DTXKGGUKFLTTET-MFKUBSTISA-N 0 0 428.496 4.658 50 30 IJEARN CCOc1ccccc1NC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)oc2C)CC1 ZINC000082050532 568732838 /nfs/dbraw/zinc/73/28/38/568732838.db2.gz AJAJMKSYPRBEKM-UHFFFAOYSA-N 0 0 434.540 4.720 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000001197266 568736768 /nfs/dbraw/zinc/73/67/68/568736768.db2.gz JFOUQCMRMRMUPA-LDADJPATSA-N 0 0 445.949 4.955 50 30 IJEARN COc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4cccc(C#N)c4)C3=O)cc2)cc1 ZINC000034734277 568737582 /nfs/dbraw/zinc/73/75/82/568737582.db2.gz AMRKTCQRMBQGHR-UHFFFAOYSA-N 0 0 440.503 4.651 50 30 IJEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 ZINC000006015297 568740107 /nfs/dbraw/zinc/74/01/07/568740107.db2.gz RNYBHTWLNBTBLG-QHCPKHFHSA-N 0 0 432.520 4.644 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C ZINC000002055359 568742578 /nfs/dbraw/zinc/74/25/78/568742578.db2.gz ZJNSEPVDUDIOCP-QHCPKHFHSA-N 0 0 441.568 4.658 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 ZINC000003450606 568749535 /nfs/dbraw/zinc/74/95/35/568749535.db2.gz XGMPSGJJJPZWRU-QFIPXVFZSA-N 0 0 447.004 4.702 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000263615645 568776170 /nfs/dbraw/zinc/77/61/70/568776170.db2.gz DJRLOBFIIPIOOX-UHFFFAOYSA-N 0 0 441.455 4.932 50 30 IJEARN N#Cc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000001286723 568776770 /nfs/dbraw/zinc/77/67/70/568776770.db2.gz WNQLUBQQVCJXGY-JXDROGBKSA-N 0 0 426.501 4.723 50 30 IJEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(Br)cc1 ZINC000004126013 568780910 /nfs/dbraw/zinc/78/09/10/568780910.db2.gz INPHUYBKHYUQGI-MRXNPFEDSA-N 0 0 429.295 4.548 50 30 IJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000001414950 568790562 /nfs/dbraw/zinc/79/05/62/568790562.db2.gz IQAOVISUOMOWRB-HXUWFJFHSA-N 0 0 447.447 4.663 50 30 IJEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc(I)c1 ZINC000032266530 568796226 /nfs/dbraw/zinc/79/62/26/568796226.db2.gz QHKCYKRVSRLDQT-ZROIWOOFSA-N 0 0 440.693 4.836 50 30 IJEARN C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000008451879 568812900 /nfs/dbraw/zinc/81/29/00/568812900.db2.gz CIGLRIYZKXVZEW-UHFFFAOYSA-N 0 0 440.524 5.000 50 30 IJEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000009497016 568818841 /nfs/dbraw/zinc/81/88/41/568818841.db2.gz XGKPFYICUDRNAC-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccc(Cl)c1 ZINC000009480033 568818976 /nfs/dbraw/zinc/81/89/76/568818976.db2.gz IVJVWABYAIJOOV-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000015782713 568826371 /nfs/dbraw/zinc/82/63/71/568826371.db2.gz OFYRNVBIUAKDTG-UHFFFAOYSA-N 0 0 448.954 4.829 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccncc1 ZINC000016788650 568830425 /nfs/dbraw/zinc/83/04/25/568830425.db2.gz MPCJJMJVFPIUBM-UHFFFAOYSA-N 0 0 443.960 4.617 50 30 IJEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001058564 568832740 /nfs/dbraw/zinc/83/27/40/568832740.db2.gz FRABFRPFOGGATB-UHFFFAOYSA-N 0 0 438.509 4.543 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001143105 568833077 /nfs/dbraw/zinc/83/30/77/568833077.db2.gz OKGDGDHJCVFPLA-UHFFFAOYSA-N 0 0 443.916 4.732 50 30 IJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)/C=C/c1ccccc1 ZINC000001186554 568833531 /nfs/dbraw/zinc/83/35/31/568833531.db2.gz NNMPGXWFUDPEIW-CCEZHUSRSA-N 0 0 426.476 4.599 50 30 IJEARN C=CCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)c(OCC=C)c1 ZINC000002081064 568834553 /nfs/dbraw/zinc/83/45/53/568834553.db2.gz GGZTVOZCPFGKDD-UYRXBGFRSA-N 0 0 440.293 4.923 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(N(CC)CC)cc1 ZINC000002237680 568834889 /nfs/dbraw/zinc/83/48/89/568834889.db2.gz XIWLOCNATPMHGU-UHFFFAOYSA-N 0 0 441.626 4.693 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccc(OC)c1 ZINC000002448493 568835951 /nfs/dbraw/zinc/83/59/51/568835951.db2.gz FUQZCJWUHDXMQE-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000101511678 568837224 /nfs/dbraw/zinc/83/72/24/568837224.db2.gz JUSSMLVVQFHWKU-TWGQILOBSA-N 0 0 440.521 4.504 50 30 IJEARN CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)Oc1ccccc1OC ZINC000101014921 568843570 /nfs/dbraw/zinc/84/35/70/568843570.db2.gz CMOVCQMAJUYAKX-UHFFFAOYSA-N 0 0 448.647 4.740 50 30 IJEARN C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)N(CCC#N)c1ccccc1 ZINC000026128668 568858944 /nfs/dbraw/zinc/85/89/44/568858944.db2.gz IRCPHZFHFIITRQ-HNNXBMFYSA-N 0 0 442.928 4.729 50 30 IJEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)CC1 ZINC000033274688 568866314 /nfs/dbraw/zinc/86/63/14/568866314.db2.gz XMQLDNFHZYIDGW-UHFFFAOYSA-N 0 0 438.593 4.869 50 30 IJEARN C=CCc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCc1ccccc1 ZINC000016213291 568873072 /nfs/dbraw/zinc/87/30/72/568873072.db2.gz AKFGRMXDFAKFBS-JKJUGIAJSA-N 0 0 446.532 4.642 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000016214956 568873080 /nfs/dbraw/zinc/87/30/80/568873080.db2.gz KKPALCADOWYMCA-UNOMPAQXSA-N 0 0 442.518 4.570 50 30 IJEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000026580389 568886058 /nfs/dbraw/zinc/88/60/58/568886058.db2.gz MFWFLGIQXJRKQR-UHFFFAOYSA-N 0 0 429.307 4.759 50 30 IJEARN C(=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1c2ccccc2cc2ccccc21 ZINC000252320818 568919697 /nfs/dbraw/zinc/91/96/97/568919697.db2.gz USWKMSNBPRAUGR-DHTHFEOGSA-N 0 0 445.570 4.622 50 30 IJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006720042 568961882 /nfs/dbraw/zinc/96/18/82/568961882.db2.gz GWCZNCGAJDSNDN-PXNSSMCTSA-N 0 0 425.550 4.803 50 30 IJEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006720043 568961895 /nfs/dbraw/zinc/96/18/95/568961895.db2.gz GWCZNCGAJDSNDN-YLJYHZDGSA-N 0 0 425.550 4.803 50 30 IJEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1cccs1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167222 568967615 /nfs/dbraw/zinc/96/76/15/568967615.db2.gz OFFYOAPXWXRXIN-DEOSSOPVSA-N 0 0 445.569 4.517 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000170615404 569146461 /nfs/dbraw/zinc/14/64/61/569146461.db2.gz SEDUWTHKTPGRTO-HTAPYJJXSA-N 0 0 432.875 4.816 50 30 IJEARN N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)cc1 ZINC000208006830 569184702 /nfs/dbraw/zinc/18/47/02/569184702.db2.gz DTBYRSFBHCGZRB-UHFFFAOYSA-N 0 0 433.518 4.621 50 30 IJEARN Cc1cc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C ZINC000252590584 569191733 /nfs/dbraw/zinc/19/17/33/569191733.db2.gz ATKJMGBZVLJWKX-UHFFFAOYSA-N 0 0 425.357 4.734 50 30 IJEARN CCc1nnc(N=C2S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)s1 ZINC000252590400 569191754 /nfs/dbraw/zinc/19/17/54/569191754.db2.gz ASPRAROVLNWSIJ-XXNSLNHYSA-N 0 0 435.578 4.975 50 30 IJEARN COc1cc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 ZINC000252590897 569192528 /nfs/dbraw/zinc/19/25/28/569192528.db2.gz AWYCDGOCNHAJFB-UHFFFAOYSA-N 0 0 447.516 4.524 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)SC1=Nc1ccc(C(C)=O)cc1 ZINC000252597082 569193315 /nfs/dbraw/zinc/19/33/15/569193315.db2.gz COZPTWCGKLLYJK-NRFANRHFSA-N 0 0 435.549 4.652 50 30 IJEARN COC(=O)[C@@H](NC(=O)c1ccc(N=Cc2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000252597992 569193421 /nfs/dbraw/zinc/19/34/21/569193421.db2.gz CWYHILHPMCLADW-OBVAKMOBSA-N 0 0 446.547 4.631 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccccc1C ZINC000252611197 569197308 /nfs/dbraw/zinc/19/73/08/569197308.db2.gz IHKAVJMNLWTVNK-LJQANCHMSA-N 0 0 443.956 4.803 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252624394 569202788 /nfs/dbraw/zinc/20/27/88/569202788.db2.gz PNFZODLOGOLONL-KRWDZBQOSA-N 0 0 435.471 4.994 50 30 IJEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(C)cc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000252627374 569203536 /nfs/dbraw/zinc/20/35/36/569203536.db2.gz RSXPFGJZSBMCPY-UHFFFAOYSA-N 0 0 432.919 4.826 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252635571 569207964 /nfs/dbraw/zinc/20/79/64/569207964.db2.gz WYXYTOKLEOVIAK-LJQANCHMSA-N 0 0 443.956 4.803 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=Nc1ccccc1 ZINC000252636301 569208053 /nfs/dbraw/zinc/20/80/53/569208053.db2.gz XGSJNCTVUFUYCB-OYBLBNEUSA-N 0 0 445.338 4.953 50 30 IJEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1OC ZINC000253413172 569266032 /nfs/dbraw/zinc/26/60/32/569266032.db2.gz UAXMNWLHNZMJJV-AIRTYWKNSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2c2ccccc12 ZINC000000628289 569284909 /nfs/dbraw/zinc/28/49/09/569284909.db2.gz XJRIUNNECCROEG-CYBMUJFWSA-N 0 0 447.589 4.980 50 30 IJEARN CCOc1cccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)c1 ZINC000000662043 569284965 /nfs/dbraw/zinc/28/49/65/569284965.db2.gz NGJHVAODRSPUBP-UHFFFAOYSA-N 0 0 449.532 4.767 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ncccc2C)ccc1Cl ZINC000027650972 569288563 /nfs/dbraw/zinc/28/85/63/569288563.db2.gz ZQVYIFFUISRATP-UHFFFAOYSA-N 0 0 441.940 4.677 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)s2)cc1 ZINC000009764952 569297951 /nfs/dbraw/zinc/29/79/51/569297951.db2.gz QHRVQZVMFKZZAY-JXMROGBWSA-N 0 0 444.488 4.955 50 30 IJEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002396854 569298465 /nfs/dbraw/zinc/29/84/65/569298465.db2.gz ZESFZHOIFTVHLO-MZJWZYIUSA-N 0 0 446.942 4.765 50 30 IJEARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4C#N)c(=O)c23)s1 ZINC000013112928 569310139 /nfs/dbraw/zinc/31/01/39/569310139.db2.gz VREYDRYLIGUFHP-UHFFFAOYSA-N 0 0 440.937 4.659 50 30 IJEARN Cc1ccc(C(=O)N2[C@H](C)CN(C(=O)C(C)(C)C)C[C@H]2C)cc1NC(=O)c1ccccc1 ZINC000328592973 569317312 /nfs/dbraw/zinc/31/73/12/569317312.db2.gz LXAFOXZRWKBOAE-RTBURBONSA-N 0 0 435.568 4.739 50 30 IJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1F ZINC000020033992 569332631 /nfs/dbraw/zinc/33/26/31/569332631.db2.gz HQGIVXWNDFPRQU-OVCLIPMQSA-N 0 0 434.261 4.882 50 30 IJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(F)cc2)CC1 ZINC000020057562 569332749 /nfs/dbraw/zinc/33/27/49/569332749.db2.gz FGTZBLWAVSVERW-UHFFFAOYSA-N 0 0 427.527 4.691 50 30 IJEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020228647 569357066 /nfs/dbraw/zinc/35/70/66/569357066.db2.gz PPIDRCRKGWRUSJ-UHFFFAOYSA-N 0 0 444.491 4.967 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CCCC2=N3)c1 ZINC000020327858 569360644 /nfs/dbraw/zinc/36/06/44/569360644.db2.gz NDBSMNJJRJHRQV-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN[C@@H](C)c2csc(C(C)C)n2)c1C#N ZINC000095941319 569375442 /nfs/dbraw/zinc/37/54/42/569375442.db2.gz WHXMWJWKFIMIQB-HNNXBMFYSA-N 0 0 439.560 4.974 50 30 IJEARN C=CCn1c(SCC(=O)N(C)C2CCCCC2)nc2scc(-c3ccco3)c2c1=O ZINC000002629529 569412074 /nfs/dbraw/zinc/41/20/74/569412074.db2.gz JKXFFECLGFEGTA-UHFFFAOYSA-N 0 0 443.594 4.787 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccc(Cl)cc1 ZINC000002661717 569416198 /nfs/dbraw/zinc/41/61/98/569416198.db2.gz GOLFAXKYFFEBNA-UHFFFAOYSA-N 0 0 447.879 4.563 50 30 IJEARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000003010968 569435343 /nfs/dbraw/zinc/43/53/43/569435343.db2.gz WWECYCCQMOLQFC-MJGOQNOKSA-N 0 0 441.413 4.676 50 30 IJEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1C1CCCCC1 ZINC000003305095 569445268 /nfs/dbraw/zinc/44/52/68/569445268.db2.gz KEZKVVGUBNTNHA-UHFFFAOYSA-N 0 0 436.589 4.623 50 30 IJEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O ZINC000217625738 569450352 /nfs/dbraw/zinc/45/03/52/569450352.db2.gz IGZFBCHBHAQNTJ-FQEVSTJZSA-N 0 0 427.456 4.971 50 30 biogenic IJEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000003635941 569455495 /nfs/dbraw/zinc/45/54/95/569455495.db2.gz UTKJFQLVTMWXTD-UHFFFAOYSA-N 0 0 431.565 4.884 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008413354 569464075 /nfs/dbraw/zinc/46/40/75/569464075.db2.gz NGZWKKTZPQFIFX-DEOSSOPVSA-N 0 0 430.552 4.534 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008740789 569472893 /nfs/dbraw/zinc/47/28/93/569472893.db2.gz XGAFVXPCIAKNQR-QHCPKHFHSA-N 0 0 428.488 4.960 50 30 IJEARN COc1ccc(-c2csc(N=NC(C)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008764052 569474564 /nfs/dbraw/zinc/47/45/64/569474564.db2.gz UEVJNWCARVPXBH-WSDLNYQXSA-N 0 0 428.470 4.580 50 30 IJEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008783648 569475873 /nfs/dbraw/zinc/47/58/73/569475873.db2.gz DSGVPNDPCXMTBI-WXFUMESZSA-N 0 0 441.531 4.720 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000008817282 569476805 /nfs/dbraw/zinc/47/68/05/569476805.db2.gz VFGWHENOCKAKLV-FQEVSTJZSA-N 0 0 446.484 4.989 50 30 IJEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000008818471 569476997 /nfs/dbraw/zinc/47/69/97/569476997.db2.gz YEWZGTQHGILUGF-JFLMPSFJSA-N 0 0 444.564 4.731 50 30 IJEARN Cc1nc2ccccc2n1CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000008895392 569483780 /nfs/dbraw/zinc/48/37/80/569483780.db2.gz DVAFUKLYROLFDC-UHFFFAOYSA-N 0 0 426.545 4.939 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008905420 569484579 /nfs/dbraw/zinc/48/45/79/569484579.db2.gz RFCFMPNTAWMZSC-HXUWFJFHSA-N 0 0 434.517 4.860 50 30 IJEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922934 569486997 /nfs/dbraw/zinc/48/69/97/569486997.db2.gz STAQIVISCRLDLB-UPWIVDSGSA-N 0 0 442.298 4.993 50 30 IJEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCC4)cc1 ZINC000008934312 569487894 /nfs/dbraw/zinc/48/78/94/569487894.db2.gz QLKWXINIEMDSJO-MFKUBSTISA-N 0 0 435.597 4.964 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)c1C#N ZINC000009051880 569498730 /nfs/dbraw/zinc/49/87/30/569498730.db2.gz XBQNTXWMAAJBIJ-QHCPKHFHSA-N 0 0 434.565 4.627 50 30 IJEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 ZINC000009097285 569501501 /nfs/dbraw/zinc/50/15/01/569501501.db2.gz SGZHSRUVKGOYRZ-VWLOTQADSA-N 0 0 440.547 4.582 50 30 IJEARN COc1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2 ZINC000009122176 569504118 /nfs/dbraw/zinc/50/41/18/569504118.db2.gz VODKPBVZVGMILS-UHFFFAOYSA-N 0 0 429.929 4.501 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009243338 569514884 /nfs/dbraw/zinc/51/48/84/569514884.db2.gz XGCKEIQFNXBTDG-IBGZPJMESA-N 0 0 435.277 4.627 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 ZINC000009303760 569521058 /nfs/dbraw/zinc/52/10/58/569521058.db2.gz CDVXYMIVOJQRLL-AWEZNQCLSA-N 0 0 448.504 4.725 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc1 ZINC000009346407 569524214 /nfs/dbraw/zinc/52/42/14/569524214.db2.gz UTCCPLOMPJOFMU-MTJSOVHGSA-N 0 0 434.831 4.962 50 30 IJEARN CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000009348453 569524514 /nfs/dbraw/zinc/52/45/14/569524514.db2.gz PZJZEXXTFVTISP-UQTBGETHSA-N 0 0 432.505 4.992 50 30 IJEARN N#CCc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 ZINC000009349091 569524613 /nfs/dbraw/zinc/52/46/13/569524613.db2.gz XUGMDCYMSJAYNS-UHFFFAOYSA-N 0 0 426.089 4.508 50 30 IJEARN N#CC1(NC(=O)CNc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)CCCCCC1 ZINC000070017474 569528617 /nfs/dbraw/zinc/52/86/17/569528617.db2.gz UHISLBQIGBGBBG-UHFFFAOYSA-N 0 0 448.445 4.695 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)NC(C)C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009415077 569532111 /nfs/dbraw/zinc/53/21/11/569532111.db2.gz NLWJZRKOFRCUCJ-HNNXBMFYSA-N 0 0 427.595 4.625 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)NC(C)C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009415080 569532132 /nfs/dbraw/zinc/53/21/32/569532132.db2.gz NLWJZRKOFRCUCJ-OAHLLOKOSA-N 0 0 427.595 4.625 50 30 IJEARN CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 ZINC000009419893 569532610 /nfs/dbraw/zinc/53/26/10/569532610.db2.gz AOURVNGSEHOJKZ-KSEXSDGBSA-N 0 0 430.412 4.649 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1Br)CN(Cc1ccncc1)CO3 ZINC000009423468 569532948 /nfs/dbraw/zinc/53/29/48/569532948.db2.gz PEQHHEKYWBRRBK-NHDPSOOVSA-N 0 0 449.304 4.812 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009461099 569537023 /nfs/dbraw/zinc/53/70/23/569537023.db2.gz PUNGZIKFEABGMD-JOCHJYFZSA-N 0 0 448.475 4.562 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1C ZINC000009464885 569537757 /nfs/dbraw/zinc/53/77/57/569537757.db2.gz KEVOXERXLYQZRX-UHFFFAOYSA-N 0 0 433.537 4.561 50 30 IJEARN C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000009469148 569538726 /nfs/dbraw/zinc/53/87/26/569538726.db2.gz CAYNJIUDRZTCFZ-QGZVFWFLSA-N 0 0 425.517 4.925 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009506972 569541916 /nfs/dbraw/zinc/54/19/16/569541916.db2.gz YPAUVDKLPHWIOG-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009584448 569549399 /nfs/dbraw/zinc/54/93/99/569549399.db2.gz TWMZGNCXXUBSMJ-OAQYLSRUSA-N 0 0 437.839 4.887 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2ccc3c(c2)OCCO3)c1C#N ZINC000009587000 569549715 /nfs/dbraw/zinc/54/97/15/569549715.db2.gz RNTCDKHMNCKNMJ-UHFFFAOYSA-N 0 0 433.533 4.527 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000009612888 569552965 /nfs/dbraw/zinc/55/29/65/569552965.db2.gz RQPIDVMMBMEIPJ-GPMSIDNRSA-N 0 0 449.020 4.730 50 30 IJEARN C=CCN(C(=O)CSc1n[nH]c(-c2cccs2)n1)c1nc(-c2ccccc2)cs1 ZINC000009646693 569556338 /nfs/dbraw/zinc/55/63/38/569556338.db2.gz SPUWTPQYBDUAPQ-UHFFFAOYSA-N 0 0 439.591 4.968 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1 ZINC000009665313 569557515 /nfs/dbraw/zinc/55/75/15/569557515.db2.gz PLDVXORSJVNRDU-UHFFFAOYSA-N 0 0 447.470 4.815 50 30 IJEARN Cc1cc(Br)c(O)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 ZINC000009720810 569563332 /nfs/dbraw/zinc/56/33/32/569563332.db2.gz UPSLXFRERMUDCZ-LSFURLLWSA-N 0 0 446.223 4.921 50 30 IJEARN CC(C)CNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000009726861 569563920 /nfs/dbraw/zinc/56/39/20/569563920.db2.gz WLJVFJORTQJIHI-GFCCVEGCSA-N 0 0 435.644 4.927 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000009731789 569564674 /nfs/dbraw/zinc/56/46/74/569564674.db2.gz OGRBSSNCPVYTOR-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009856519 569571600 /nfs/dbraw/zinc/57/16/00/569571600.db2.gz HRRYNAXRTYSGAG-KRWDZBQOSA-N 0 0 433.375 4.955 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000009861145 569571944 /nfs/dbraw/zinc/57/19/44/569571944.db2.gz NKCJGFFFGJNGCZ-HXUWFJFHSA-N 0 0 428.319 4.995 50 30 IJEARN C=CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1cccnc1 ZINC000009871887 569572426 /nfs/dbraw/zinc/57/24/26/569572426.db2.gz KFWMCKZLTOXMGE-INIZCTEOSA-N 0 0 437.594 4.536 50 30 IJEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1C1CCCCC1 ZINC000009984820 569576677 /nfs/dbraw/zinc/57/66/77/569576677.db2.gz LSXBKACDDOUFBQ-UHFFFAOYSA-N 0 0 427.549 4.690 50 30 IJEARN Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C ZINC000010275391 569580348 /nfs/dbraw/zinc/58/03/48/569580348.db2.gz JUOBKMDGDGAULK-IQGLISFBSA-N 0 0 448.592 4.538 50 30 IJEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 ZINC000010442370 569582191 /nfs/dbraw/zinc/58/21/91/569582191.db2.gz QMBSNPKPJQJHNA-SFHVURJKSA-N 0 0 446.576 4.517 50 30 IJEARN C=C(C)CN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S ZINC000032873864 518601206 /nfs/dbraw/zinc/60/12/06/518601206.db2.gz KTQIYRHFBFFVIE-LZYBPNLTSA-N 0 0 433.555 4.744 50 30 IJEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000012296427 518610614 /nfs/dbraw/zinc/61/06/14/518610614.db2.gz PQTVOXMVZGRASB-UHFFFAOYSA-N 0 0 444.531 4.829 50 30 biogenic IJEARN C=C(C)CSc1nnc(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)s1 ZINC000012984495 518627355 /nfs/dbraw/zinc/62/73/55/518627355.db2.gz UJRDRZRYXLIBRI-GFCCVEGCSA-N 0 0 425.601 4.691 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000909641 518640837 /nfs/dbraw/zinc/64/08/37/518640837.db2.gz MNAHKZRMFDWMDR-UHFFFAOYSA-N 0 0 443.569 4.783 50 30 IJEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC ZINC000036681687 518663837 /nfs/dbraw/zinc/66/38/37/518663837.db2.gz DCXYEWBJSCNEGI-ANPOYOEPSA-N 0 0 445.600 4.815 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(F)c1 ZINC000035766235 518744570 /nfs/dbraw/zinc/74/45/70/518744570.db2.gz AVIGAIITWWWWAZ-UHFFFAOYSA-N 0 0 435.499 4.710 50 30 IJEARN C=CCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)c1ccccc1OC ZINC000012444708 518946908 /nfs/dbraw/zinc/94/69/08/518946908.db2.gz LWVCNXKCWAGDGD-UHFFFAOYSA-N 0 0 429.929 4.743 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccccc1C ZINC000100951283 518971918 /nfs/dbraw/zinc/97/19/18/518971918.db2.gz IGAKEDFZLPSFBI-GOSISDBHSA-N 0 0 425.554 4.531 50 30 IJEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)[C@@H]2CCCc3ccccc32)cc1OC ZINC000040058996 519033452 /nfs/dbraw/zinc/03/34/52/519033452.db2.gz YMGPKRMIZJGYCA-ISKFKSNPSA-N 0 0 435.564 4.888 50 30 IJEARN C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100902285 519150391 /nfs/dbraw/zinc/15/03/91/519150391.db2.gz QWCRCBPFUPAHLZ-QPLCGJKRSA-N 0 0 446.576 4.832 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1noc(-c2ccsc2)n1 ZINC000032908186 519190680 /nfs/dbraw/zinc/19/06/80/519190680.db2.gz SMEGQGDFUZQXIC-UHFFFAOYSA-N 0 0 429.502 4.586 50 30 IJEARN C=CCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000012731895 519249175 /nfs/dbraw/zinc/24/91/75/519249175.db2.gz AWWFWAGMPCLWFT-GFCCVEGCSA-N 0 0 440.550 4.704 50 30 IJEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)c1 ZINC000012835444 519332829 /nfs/dbraw/zinc/33/28/29/519332829.db2.gz MVGVIUXBEAKEAS-RUZDIDTESA-N 0 0 425.528 4.697 50 30 IJEARN CCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000053289870 520045219 /nfs/dbraw/zinc/04/52/19/520045219.db2.gz QYYYEQHPABAALE-UHFFFAOYSA-N 0 0 449.020 4.588 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002055094 520229115 /nfs/dbraw/zinc/22/91/15/520229115.db2.gz FHIMVZZGRKXHIQ-JOCHJYFZSA-N 0 0 439.552 4.811 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@H]2c2ccc3c(c2)OCO3)C1 ZINC000009731843 520266234 /nfs/dbraw/zinc/26/62/34/520266234.db2.gz AYOKKNLWCIPRPA-NRFANRHFSA-N 0 0 448.910 4.985 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1ccccc1 ZINC000002420697 520269364 /nfs/dbraw/zinc/26/93/64/520269364.db2.gz AMCJDYSQXQWPRE-QFIPXVFZSA-N 0 0 436.515 4.883 50 30 IJEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000000713912 520528898 /nfs/dbraw/zinc/52/88/98/520528898.db2.gz NJRIVMSLQZVJRY-HXUWFJFHSA-N 0 0 440.902 4.823 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000037500354 520536996 /nfs/dbraw/zinc/53/69/96/520536996.db2.gz FFZAHGTTWKYRAE-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CCOc1cc(/C=N/N=C2/NC(=O)CS2)ccc1OCc1ccc(Cl)cc1Cl ZINC000012411615 520640431 /nfs/dbraw/zinc/64/04/31/520640431.db2.gz BHPUBBLEANWHIO-LSFURLLWSA-N 0 0 438.336 4.524 50 30 IJEARN CCOc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(C(C)C)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600466 520777590 /nfs/dbraw/zinc/77/75/90/520777590.db2.gz CYXWTFDFEVFQNW-KBMIEXCESA-N 0 0 444.535 4.922 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019643508 520816249 /nfs/dbraw/zinc/81/62/49/520816249.db2.gz ZHJYQTXRGPQHTK-CLOONOSVSA-N 0 0 445.515 4.729 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001476186 520823665 /nfs/dbraw/zinc/82/36/65/520823665.db2.gz PDXXJQQKWKRSFP-RCDICMHDSA-N 0 0 447.934 4.805 50 30 biogenic IJEARN CCCC[C@@H](CC)C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000065166469 521013736 /nfs/dbraw/zinc/01/37/36/521013736.db2.gz GQFDOEZDCBCAST-LJQANCHMSA-N 0 0 434.588 4.918 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004869696 521119097 /nfs/dbraw/zinc/11/90/97/521119097.db2.gz PXVASMBNOOQXDT-NWQMYXJQSA-N 0 0 426.561 4.916 50 30 IJEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OCC)c(OCC)c2)cc1 ZINC000013568582 521241453 /nfs/dbraw/zinc/24/14/53/521241453.db2.gz IKVACRCQGSUKKO-PZJWPPBQSA-N 0 0 449.547 4.887 50 30 IJEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064874191 521268521 /nfs/dbraw/zinc/26/85/21/521268521.db2.gz SVKSYFICUCDCKK-DEOSSOPVSA-N 0 0 442.519 4.865 50 30 IJEARN COc1cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)c([N+](=O)[O-])cc1OC(F)F ZINC000036834933 521938297 /nfs/dbraw/zinc/93/82/97/521938297.db2.gz FBGZBCFVEYFWKO-RMKNXTFCSA-N 0 0 449.410 4.631 50 30 IJEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc(OC)c1OC ZINC000009304198 522172430 /nfs/dbraw/zinc/17/24/30/522172430.db2.gz PKMDXAYAQJDAEM-PDGQHHTCSA-N 0 0 438.457 4.609 50 30 IJEARN CN(C)c1nc2cc(NC(=O)C3(c4cccc(Br)c4)CC(=O)C3)ccc2o1 ZINC000328592915 522333371 /nfs/dbraw/zinc/33/33/71/522333371.db2.gz XKWLHTCOTQBXJR-UHFFFAOYSA-N 0 0 428.286 4.545 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](CC(C)C)CC(=O)O3)C1=O ZINC000253409920 522817386 /nfs/dbraw/zinc/81/73/86/522817386.db2.gz MPKONUVXASHGLN-IZBZYRJBSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN CC[C@H](OC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 ZINC000328592488 522829591 /nfs/dbraw/zinc/82/95/91/522829591.db2.gz XCPWKOIUYDTTEE-FCHUYYIVSA-N 0 0 434.467 4.832 50 30 IJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000013552821 522935908 /nfs/dbraw/zinc/93/59/08/522935908.db2.gz UCYUTRZEGUHRIK-WAIKUNEKSA-N 0 0 446.503 4.967 50 30 IJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000013552816 522967158 /nfs/dbraw/zinc/96/71/58/522967158.db2.gz UCYUTRZEGUHRIK-HJPURHCSSA-N 0 0 446.503 4.967 50 30 IJEARN COC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000820770 523221679 /nfs/dbraw/zinc/22/16/79/523221679.db2.gz ZNRZUQDYXSRVJN-UHFFFAOYSA-N 0 0 438.520 4.639 50 30 IJEARN COc1ccc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)n2C[C@@H]2CCCO2)cc1 ZINC000013016474 523265753 /nfs/dbraw/zinc/26/57/53/523265753.db2.gz RTRGFLLDFZINMG-VXKWHMMOSA-N 0 0 434.565 4.668 50 30 IJEARN CCn1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)n1 ZINC000013960135 523491105 /nfs/dbraw/zinc/49/11/05/523491105.db2.gz KHISWXOFIXUVGH-QPJJXVBHSA-N 0 0 441.871 4.948 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccc(C)cc2C)c1C ZINC000032973219 523635625 /nfs/dbraw/zinc/63/56/25/523635625.db2.gz RFVOCOHSDMGUAZ-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN COCCN1c2ccc(NC(=O)c3ccc(C#N)cc3)cc2Sc2ccccc2C1=O ZINC000021355312 523888656 /nfs/dbraw/zinc/88/86/56/523888656.db2.gz PRCVTQAUQNFOGF-UHFFFAOYSA-N 0 0 429.501 4.568 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N/OCc3ccc(Cl)cc3)C2=O)cc1 ZINC000012952049 524022343 /nfs/dbraw/zinc/02/23/43/524022343.db2.gz UJLXCCYALPRPQB-HEMYWOPUSA-N 0 0 448.906 4.817 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000013552773 524170761 /nfs/dbraw/zinc/17/07/61/524170761.db2.gz HXECIJTXSOBUIJ-QHCPKHFHSA-N 0 0 440.455 4.928 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c1OC ZINC000009530634 524187770 /nfs/dbraw/zinc/18/77/70/524187770.db2.gz NHQPWTGVZKVFSU-QRQCRPRQSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc(NC(=O)Nc2ccc(SC3=C(N)C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000021348699 524579499 /nfs/dbraw/zinc/57/94/99/524579499.db2.gz SMWLKEWZAMGGKF-UHFFFAOYSA-N 0 0 445.500 4.681 50 30 IJEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c1 ZINC000013570516 524902543 /nfs/dbraw/zinc/90/25/43/524902543.db2.gz VEJPPQZONFLMSB-IQMFZBJNSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1F ZINC000020575866 524913936 /nfs/dbraw/zinc/91/39/36/524913936.db2.gz CSXYCHSCZYMJPA-ODLFYWEKSA-N 0 0 446.500 4.821 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c(C)c1 ZINC000020575803 524915092 /nfs/dbraw/zinc/91/50/92/524915092.db2.gz BYXSPXWAKWCBKW-NDENLUEZSA-N 0 0 442.537 4.990 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000013519228 525229434 /nfs/dbraw/zinc/22/94/34/525229434.db2.gz GPGZNQWPYKTSPK-GOEBONIOSA-N 0 0 445.437 4.727 50 30 IJEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000003041285 525266061 /nfs/dbraw/zinc/26/60/61/525266061.db2.gz LVQRXTXYODXRBY-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(C)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000008766464 525480555 /nfs/dbraw/zinc/48/05/55/525480555.db2.gz QNMRQAPKCQAGKW-UHFFFAOYSA-N 0 0 443.960 4.633 50 30 IJEARN Cc1c(C(=O)/C=C\c2cc3c(c(Cl)c2)OCO3)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000096991415 525552698 /nfs/dbraw/zinc/55/26/98/525552698.db2.gz RBYIYGTWYGWBCU-RQOWECAXSA-N 0 0 435.789 4.873 50 30 IJEARN COc1cccc(-n2c3nc(SCC#N)n(-c4ccccc4)c(=O)c3sc2=S)c1 ZINC000003019104 525749147 /nfs/dbraw/zinc/74/91/47/525749147.db2.gz KYOIMFMYHMKKBZ-UHFFFAOYSA-N 0 0 438.559 4.592 50 30 IJEARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)C=C1NCCc2cc3c(cc21)OCCCO3 ZINC000013576347 525931051 /nfs/dbraw/zinc/93/10/51/525931051.db2.gz MUACAIZAHBBQCU-CYUIRQCWSA-N 0 0 434.319 4.678 50 30 IJEARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 ZINC000012377604 525960102 /nfs/dbraw/zinc/96/01/02/525960102.db2.gz SBJBRJWYTJMKPY-CAPFRKAQSA-N 0 0 435.574 4.533 50 30 IJEARN Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000012418670 526117558 /nfs/dbraw/zinc/11/75/58/526117558.db2.gz TVBVGXFJUAGVAL-ZHACJKMWSA-N 0 0 432.911 4.641 50 30 IJEARN Cc1ccc(C(=O)N[C@H](C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)C(C)C)cc1 ZINC000012529608 526206951 /nfs/dbraw/zinc/20/69/51/526206951.db2.gz JFJLXSCYPLELRT-TYGLDRHGSA-N 0 0 437.609 4.660 50 30 IJEARN N#CCc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)cc1 ZINC000013016753 526482532 /nfs/dbraw/zinc/48/25/32/526482532.db2.gz RCLCTIVROQBMON-UHFFFAOYSA-N 0 0 440.455 4.873 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000000624429 526505887 /nfs/dbraw/zinc/50/58/87/526505887.db2.gz CFARRRSDEAZGKY-RTWAWAEBSA-N 0 0 439.353 4.958 50 30 IJEARN N#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000012506334 526526077 /nfs/dbraw/zinc/52/60/77/526526077.db2.gz PCUOVKPCBSSXRN-UHFFFAOYSA-N 0 0 432.311 4.573 50 30 IJEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000023995081 526733407 /nfs/dbraw/zinc/73/34/07/526733407.db2.gz AEMQOBOLADQTNB-UHFFFAOYSA-N 0 0 438.556 4.793 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccc(F)cc1 ZINC000020503250 526827032 /nfs/dbraw/zinc/82/70/32/526827032.db2.gz PVHGDHQQMYMEDG-SANMLTNESA-N 0 0 445.494 4.715 50 30 IJEARN O=C(Nc1cc(F)cc(F)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F ZINC000102892071 527123198 /nfs/dbraw/zinc/12/31/98/527123198.db2.gz UWVULODRVFKFMA-UHFFFAOYSA-N 0 0 436.262 4.835 50 30 IJEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1cccc(F)c1 ZINC000020558954 527133085 /nfs/dbraw/zinc/13/30/85/527133085.db2.gz NRNPNAFPAUTMCB-FYJGNVAPSA-N 0 0 442.899 4.965 50 30 IJEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(F)cc1 ZINC000064874098 527181698 /nfs/dbraw/zinc/18/16/98/527181698.db2.gz MBISJRCNWAIUQE-NRFANRHFSA-N 0 0 436.874 4.950 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br ZINC000000624415 555511701 /nfs/dbraw/zinc/51/17/01/555511701.db2.gz WXALYOQZEKPJKA-VQTJNVASSA-N 0 0 439.353 4.958 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC ZINC000000637011 555516996 /nfs/dbraw/zinc/51/69/96/555516996.db2.gz KZMHPYOMYZRURE-IBGZPJMESA-N 0 0 448.357 4.625 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000650664 555522568 /nfs/dbraw/zinc/52/25/68/555522568.db2.gz ZGRZUUICQJVUFJ-XMMPIXPASA-N 0 0 446.547 4.947 50 30 IJEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl ZINC000000657973 555525795 /nfs/dbraw/zinc/52/57/95/555525795.db2.gz YMONWIKZZZCLON-BUVRLJJBSA-N 0 0 444.940 4.630 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000781636 555555213 /nfs/dbraw/zinc/55/52/13/555555213.db2.gz DVOXKVZRXWDEIQ-WAIKUNEKSA-N 0 0 437.923 4.883 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000001010092 555601703 /nfs/dbraw/zinc/60/17/03/555601703.db2.gz OMFSGSKKHLAFOP-SCLBCKFNSA-N 0 0 444.314 4.851 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000001143392 555651578 /nfs/dbraw/zinc/65/15/78/555651578.db2.gz GJLFJXWHMCZZRQ-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001167706 555664878 /nfs/dbraw/zinc/66/48/78/555664878.db2.gz WSSVDJVQYHFWBP-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000001202104 555679044 /nfs/dbraw/zinc/67/90/44/555679044.db2.gz VXEJASWATSMMIH-DEOSSOPVSA-N 0 0 427.500 4.825 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002066368 555733436 /nfs/dbraw/zinc/73/34/36/555733436.db2.gz IIXJJKCWSWJSCF-OAQYLSRUSA-N 0 0 426.513 4.932 50 30 IJEARN O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 ZINC000002530313 555786168 /nfs/dbraw/zinc/78/61/68/555786168.db2.gz HOSCNDPHWVKLOZ-YDZHTSKRSA-N 0 0 449.315 4.525 50 30 IJEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000002573325 555788164 /nfs/dbraw/zinc/78/81/64/555788164.db2.gz ZEFIQEMWABZWBU-ZVHZXABRSA-N 0 0 444.940 4.548 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(Br)c1 ZINC000002844221 555836980 /nfs/dbraw/zinc/83/69/80/555836980.db2.gz KGMJHRKZRGUPPI-JLTOFOAXSA-N 0 0 442.309 4.577 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000003094378 555885813 /nfs/dbraw/zinc/88/58/13/555885813.db2.gz VRKFRUSQSOXMQU-HSZRJFAPSA-N 0 0 439.552 4.949 50 30 IJEARN ClC(Cl)(Cl)C(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1 ZINC000003122832 555889335 /nfs/dbraw/zinc/88/93/35/555889335.db2.gz INXAGJIAAKLIMV-ROUUACIJSA-N 0 0 429.727 4.744 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004019622 555953162 /nfs/dbraw/zinc/95/31/62/555953162.db2.gz JTFOFNPSXGBSDE-HSZRJFAPSA-N 0 0 431.463 4.655 50 30 IJEARN CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067873 555958102 /nfs/dbraw/zinc/95/81/02/555958102.db2.gz PZCGQZHVNMKSPW-QFIPXVFZSA-N 0 0 443.609 4.986 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006444654 556087876 /nfs/dbraw/zinc/08/78/76/556087876.db2.gz NVQOBTFQRFFQNW-HXUWFJFHSA-N 0 0 449.532 4.761 50 30 IJEARN COc1ccc(/C=N/OC(=O)COc2cc(C)cc(C)c2)cc1COc1ccc(F)cc1 ZINC000002747193 556136655 /nfs/dbraw/zinc/13/66/55/556136655.db2.gz CYUKMZVHNYJPCH-MZJWZYIUSA-N 0 0 437.467 4.986 50 30 IJEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C ZINC000002798056 556141944 /nfs/dbraw/zinc/14/19/44/556141944.db2.gz JPTUIEUAPMDGEY-YSURURNPSA-N 0 0 435.311 4.789 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)c(OCC)c2)SC1=S ZINC000002993291 556155882 /nfs/dbraw/zinc/15/58/82/556155882.db2.gz HLLVGJHZZZKKBU-SFQUDFHCSA-N 0 0 431.560 4.753 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008922715 556233810 /nfs/dbraw/zinc/23/38/10/556233810.db2.gz AUDILDPZSDCYHS-NRFANRHFSA-N 0 0 435.911 4.514 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009013479 556240860 /nfs/dbraw/zinc/24/08/60/556240860.db2.gz VSMYBWZADZBSRZ-QFIPXVFZSA-N 0 0 445.446 4.785 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009046913 556243132 /nfs/dbraw/zinc/24/31/32/556243132.db2.gz QRKCOMFSMDHVJZ-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000009088383 556245917 /nfs/dbraw/zinc/24/59/17/556245917.db2.gz QUZNCFPARDLOTM-XMMPIXPASA-N 0 0 443.499 4.525 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009461229 556293101 /nfs/dbraw/zinc/29/31/01/556293101.db2.gz MVVSZIZVNSWRAC-LJQANCHMSA-N 0 0 444.325 4.836 50 30 IJEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000009484245 556294519 /nfs/dbraw/zinc/29/45/19/556294519.db2.gz DOCTXOQVILBHJS-CLOONOSVSA-N 0 0 438.487 4.866 50 30 IJEARN N#C[C@H](c1nc2ccccc2nc1NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032765198 556332456 /nfs/dbraw/zinc/33/24/56/556332456.db2.gz IDPBRJNRWNGHIK-LJQANCHMSA-N 0 0 426.929 4.676 50 30 IJEARN C[C@H]1CN(Cc2csc(NC(=O)COc3ccc(Cl)cc3Cl)n2)C[C@H](C)O1 ZINC000014121426 556372210 /nfs/dbraw/zinc/37/22/10/556372210.db2.gz PMPJYKUYFWDNJA-RYUDHWBXSA-N 0 0 430.357 4.726 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2 ZINC000014245099 556404748 /nfs/dbraw/zinc/40/47/48/556404748.db2.gz YWNMQEOKNBVFKW-QUGAMOGWSA-N 0 0 435.568 4.597 50 30 IJEARN Cc1nc2ccccc2n1Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2)ccc1Cl ZINC000072275416 556456049 /nfs/dbraw/zinc/45/60/49/556456049.db2.gz PPDKEHDBEPELFG-UHFFFAOYSA-N 0 0 436.924 4.719 50 30 IJEARN CN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N\c1ccc(Cl)cc1 ZINC000015016621 556485864 /nfs/dbraw/zinc/48/58/64/556485864.db2.gz HFLXHEGURSFWHQ-AXQLPKCZSA-N 0 0 448.729 4.659 50 30 IJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@H](C)c1ccccc1 ZINC000032719055 556521212 /nfs/dbraw/zinc/52/12/12/556521212.db2.gz YHIYJNCFLVVGPU-LJQANCHMSA-N 0 0 436.581 4.663 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000015931825 556565429 /nfs/dbraw/zinc/56/54/29/556565429.db2.gz QDHBMDCBTJTFFS-HSZRJFAPSA-N 0 0 441.911 4.961 50 30 IJEARN N#CC1(NC(=O)CN2CCC[C@@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)CCCCC1 ZINC000072308670 556565565 /nfs/dbraw/zinc/56/55/65/556565565.db2.gz KEZSWQGOBSKYFI-LJQANCHMSA-N 0 0 445.489 4.575 50 30 IJEARN CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CC)cc1 ZINC000015946007 556567102 /nfs/dbraw/zinc/56/71/02/556567102.db2.gz DDKCAVWGGHZGGF-AKXWPXBYSA-N 0 0 439.562 4.857 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(OC)cc2)c1C ZINC000032971766 556589588 /nfs/dbraw/zinc/58/95/88/556589588.db2.gz DDHKFUGFSLLWDR-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2F)c(C)n1 ZINC000032972992 556591988 /nfs/dbraw/zinc/59/19/88/556591988.db2.gz CPLFFGLPLXOEAJ-UHFFFAOYSA-N 0 0 427.911 4.792 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2F)c1C ZINC000032973354 556593902 /nfs/dbraw/zinc/59/39/02/556593902.db2.gz JQGDFUWWZXUGSD-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973399 556594097 /nfs/dbraw/zinc/59/40/97/556594097.db2.gz XJKPIOWKACZJDK-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN CSc1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973677 556594554 /nfs/dbraw/zinc/59/45/54/556594554.db2.gz KUMCQXKKHRSFIZ-UHFFFAOYSA-N 0 0 449.624 4.816 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)C1=C(CCCC1=O)N2 ZINC000016361219 556602315 /nfs/dbraw/zinc/60/23/15/556602315.db2.gz RMARYIIBGGLATP-OAHLLOKOSA-N 0 0 435.471 4.854 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1C ZINC000016393152 556604766 /nfs/dbraw/zinc/60/47/66/556604766.db2.gz RGSDHPUKWZTNFR-CLOONOSVSA-N 0 0 430.548 4.596 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732118 556631666 /nfs/dbraw/zinc/63/16/66/556631666.db2.gz JEUNZZAPZHRXHX-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648433 556639314 /nfs/dbraw/zinc/63/93/14/556639314.db2.gz PASKXSQBCUNCIT-XDHUDOTRSA-N 0 0 443.478 4.814 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000017056790 556654643 /nfs/dbraw/zinc/65/46/43/556654643.db2.gz HEDQRONJLRIXMI-IBGZPJMESA-N 0 0 433.533 4.927 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N=C1N=C(SCc3ccccc3)NN1[C@H]2c1ccc(O)cc1 ZINC000017098060 556662530 /nfs/dbraw/zinc/66/25/30/556662530.db2.gz HLPBBLFAKAANFP-NRFANRHFSA-N 0 0 432.549 4.556 50 30 IJEARN N=C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)SCc1ccccc1 ZINC000018125344 556684429 /nfs/dbraw/zinc/68/44/29/556684429.db2.gz AZJKJVQIDRQTQU-UHFFFAOYSA-N 0 0 443.981 4.724 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000033872127 556687010 /nfs/dbraw/zinc/68/70/10/556687010.db2.gz UOCLJSWHCGGXCY-WOJGMQOQSA-N 0 0 445.924 4.988 50 30 IJEARN Clc1ccc2nc(NC3=NCN(Cc4ccccc4)CN3)nc(-c3ccccc3)c2c1 ZINC000019320702 556736155 /nfs/dbraw/zinc/73/61/55/556736155.db2.gz RNADKOIJEAFXDX-UHFFFAOYSA-N 0 0 428.927 4.548 50 30 IJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c(OC)c1OC ZINC000002102837 556759239 /nfs/dbraw/zinc/75/92/39/556759239.db2.gz LIUCROLEAGBXJC-QRVIBDJDSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN Cc1ccc2c(=O)cc(CSc3nnc(NC(=O)c4cccs4)s3)[nH]c2c1C ZINC000033063909 556818714 /nfs/dbraw/zinc/81/87/14/556818714.db2.gz ZSOVCZBMLDTDDW-UHFFFAOYSA-N 0 0 428.564 4.987 50 30 IJEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccccn3c2=O)SC1=S ZINC000097946698 556839189 /nfs/dbraw/zinc/83/91/89/556839189.db2.gz VEPUGGWVOBMACR-ICFOKQHNSA-N 0 0 444.626 4.688 50 30 IJEARN CC(NNc1ccccc1)=C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C ZINC000019799259 556917041 /nfs/dbraw/zinc/91/70/41/556917041.db2.gz UXPPAEYGNBNANO-YWQGPNTMSA-N 0 0 430.468 4.798 50 30 IJEARN O=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019848003 556930183 /nfs/dbraw/zinc/93/01/83/556930183.db2.gz XAUYOSYXOCHEHE-INIZCTEOSA-N 0 0 449.370 4.999 50 30 biogenic IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000019912234 556943357 /nfs/dbraw/zinc/94/33/57/556943357.db2.gz JRYBSKHXQICRDU-QFIPXVFZSA-N 0 0 436.464 4.632 50 30 IJEARN COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1OCc1ccccc1 ZINC000020189818 556995987 /nfs/dbraw/zinc/99/59/87/556995987.db2.gz BVFWMQLONHUWRT-TURZUDJPSA-N 0 0 429.564 4.734 50 30 IJEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OC ZINC000032943061 557017308 /nfs/dbraw/zinc/01/73/08/557017308.db2.gz OHGPGWBGAPCWSC-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN CCc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000032946333 557031352 /nfs/dbraw/zinc/03/13/52/557031352.db2.gz HGHSFOAFWXBPGN-UHFFFAOYSA-N 0 0 430.527 4.819 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000017287206 557045311 /nfs/dbraw/zinc/04/53/11/557045311.db2.gz PIVWLZMZYKTSPB-HNNXBMFYSA-N 0 0 446.370 4.599 50 30 IJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1 ZINC000033271492 557049418 /nfs/dbraw/zinc/04/94/18/557049418.db2.gz WOQITLMQVKERKA-GOSISDBHSA-N 0 0 428.517 4.585 50 30 IJEARN N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2 ZINC000017307880 557053740 /nfs/dbraw/zinc/05/37/40/557053740.db2.gz SSOPCXGUZREPOT-INIZCTEOSA-N 0 0 429.611 4.570 50 30 IJEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1 ZINC000033321210 557106042 /nfs/dbraw/zinc/10/60/42/557106042.db2.gz RDCNYYGMDFXXCQ-PSLXWICFSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1 ZINC000002690126 557119217 /nfs/dbraw/zinc/11/92/17/557119217.db2.gz WRIXKIOESWXNQA-KRWDZBQOSA-N 0 0 430.533 4.985 50 30 IJEARN COc1cc(OC)c(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br ZINC000033349978 557127699 /nfs/dbraw/zinc/12/76/99/557127699.db2.gz NFMZLFLFMHDDEH-GIJQJNRQSA-N 0 0 447.354 4.975 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009007730 557130399 /nfs/dbraw/zinc/13/03/99/557130399.db2.gz PUQWJMASLSCHAD-DEOSSOPVSA-N 0 0 440.499 4.733 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)c1 ZINC000000663982 557131547 /nfs/dbraw/zinc/13/15/47/557131547.db2.gz GIVUDYJFZCFIKF-UHFFFAOYSA-N 0 0 430.455 4.843 50 30 IJEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O ZINC000000718236 557148840 /nfs/dbraw/zinc/14/88/40/557148840.db2.gz DRNDYUYDKDCSTN-UHFFFAOYSA-N 0 0 433.298 4.681 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cc2ccccc2o1 ZINC000009263877 557185217 /nfs/dbraw/zinc/18/52/17/557185217.db2.gz UROOXDUDUBNJIZ-UHFFFAOYSA-N 0 0 447.520 4.567 50 30 IJEARN Cc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)o1 ZINC000604406336 557239929 /nfs/dbraw/zinc/23/99/29/557239929.db2.gz MKPYKACNVRQWAS-HQOKVJKCSA-N 0 0 440.407 4.752 50 30 biogenic IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000026459051 557241620 /nfs/dbraw/zinc/24/16/20/557241620.db2.gz RMEXJMUVHJDQLZ-HXUWFJFHSA-N 0 0 441.842 4.859 50 30 IJEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S1 ZINC000018173317 557245576 /nfs/dbraw/zinc/24/55/76/557245576.db2.gz ODCVTCOXYSRJHZ-DJKKODMXSA-N 0 0 427.888 4.589 50 30 IJEARN COc1cc(OC)c([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OC ZINC000018197532 557247047 /nfs/dbraw/zinc/24/70/47/557247047.db2.gz PCUBQXMOXHBKEO-QHCPKHFHSA-N 0 0 437.492 4.642 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cccs1 ZINC000018199999 557249018 /nfs/dbraw/zinc/24/90/18/557249018.db2.gz KDNAWTGAAHCLQE-LHSJRXKWSA-N 0 0 429.501 4.778 50 30 IJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(Br)cc1 ZINC000101284420 557267414 /nfs/dbraw/zinc/26/74/14/557267414.db2.gz PACSCUPPZPJBRE-GOSISDBHSA-N 0 0 448.365 4.628 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294425 557269882 /nfs/dbraw/zinc/26/98/82/557269882.db2.gz NETXJSACVRRLNH-MRJHHRETSA-N 0 0 446.528 4.951 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 ZINC000101502773 557289824 /nfs/dbraw/zinc/28/98/24/557289824.db2.gz DRBZEHFNSPQADE-ZHHPLPSFSA-N 0 0 426.472 4.580 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 ZINC000101618393 557294561 /nfs/dbraw/zinc/29/45/61/557294561.db2.gz MDBKIYPUZYYUMY-SIJSFFJVSA-N 0 0 426.900 4.580 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2ccccc2C)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972199 557319767 /nfs/dbraw/zinc/31/97/67/557319767.db2.gz ZWQWPJQMPOFZQM-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102430986 557322291 /nfs/dbraw/zinc/32/22/91/557322291.db2.gz XWFXLLCVDOFSJT-MOBKVPTQSA-N 0 0 430.504 4.902 50 30 IJEARN CCOc1ccc(CCNC(CC)=C2C(=O)CC(c3ccccc3)CC2=O)cc1OCC ZINC000100140025 557333959 /nfs/dbraw/zinc/33/39/59/557333959.db2.gz JXXGCOPXVRJTEK-UHFFFAOYSA-N 0 0 435.564 4.996 50 30 IJEARN N#Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 ZINC000013576629 557348687 /nfs/dbraw/zinc/34/86/87/557348687.db2.gz SCCAINGFXNRTCW-NRFANRHFSA-N 0 0 442.500 4.626 50 30 IJEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000102523198 557352929 /nfs/dbraw/zinc/35/29/29/557352929.db2.gz WOPTWPFWTIOJOD-SQMUXHPUSA-N 0 0 432.303 4.594 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)c2c1 ZINC000044167762 557365267 /nfs/dbraw/zinc/36/52/67/557365267.db2.gz UGJIDUNDJLUSIX-UHFFFAOYSA-N 0 0 444.535 4.541 50 30 IJEARN CCCCCCCCNC(=O)c1cccnc1SCC(=O)NCCc1ccccc1 ZINC000102771361 557381720 /nfs/dbraw/zinc/38/17/20/557381720.db2.gz OZAMDGNRDGBHRB-UHFFFAOYSA-N 0 0 427.614 4.623 50 30 IJEARN O=C(Nc1ccc(F)cc1F)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000100411594 557402142 /nfs/dbraw/zinc/40/21/42/557402142.db2.gz PKAQASCXHCHQIL-QDTIIGTASA-N 0 0 439.262 4.522 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1C ZINC000103143756 557423271 /nfs/dbraw/zinc/42/32/71/557423271.db2.gz SQAGYTUMVQYGMZ-AYWGPLOBSA-N 0 0 437.536 4.550 50 30 IJEARN COc1ccc([C@H]2c3c(=O)[nH]c(-c4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044974098 557542023 /nfs/dbraw/zinc/54/20/23/557542023.db2.gz BBOBQNLSEFXWKS-HXUWFJFHSA-N 0 0 427.504 4.646 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)cc2)SC1=S ZINC000002966761 557688573 /nfs/dbraw/zinc/68/85/73/557688573.db2.gz CSNVUUUWYXSZOG-XSFVSMFZSA-N 0 0 427.547 4.540 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)c1 ZINC000025053156 557856616 /nfs/dbraw/zinc/85/66/16/557856616.db2.gz WTKGAESWEAUWPB-UXHICEINSA-N 0 0 433.577 4.941 50 30 IJEARN C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000641510 562918828 /nfs/dbraw/zinc/91/88/28/562918828.db2.gz YYEWGRKEAWYNNT-UHFFFAOYSA-N 0 0 440.590 4.897 50 30 IJEARN CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001834063 562924776 /nfs/dbraw/zinc/92/47/76/562924776.db2.gz QFJOUTDTNUBBFA-JOCHJYFZSA-N 0 0 439.562 4.802 50 30 IJEARN O=C(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1 ZINC000002253112 562926647 /nfs/dbraw/zinc/92/66/47/562926647.db2.gz QKBGTUKLKPXICL-SFHVURJKSA-N 0 0 435.846 4.705 50 30 IJEARN CCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 ZINC000008601782 562955597 /nfs/dbraw/zinc/95/55/97/562955597.db2.gz GLIQHKLTDRXAGA-UHFFFAOYSA-N 0 0 428.533 4.793 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3NCc3ccco3)sc2C1 ZINC000008671609 562960943 /nfs/dbraw/zinc/96/09/43/562960943.db2.gz SDBYKVFCYXCLGP-OAHLLOKOSA-N 0 0 449.532 4.745 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\CC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O ZINC000008766750 562964014 /nfs/dbraw/zinc/96/40/14/562964014.db2.gz GGSIOMFUVBGCAD-KAVGSWPWSA-N 0 0 440.492 4.568 50 30 biogenic IJEARN Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@H]2c1ccccc1 ZINC000009215613 562968232 /nfs/dbraw/zinc/96/82/32/562968232.db2.gz BKJFEKHXUXKSGZ-RYIRVSIUSA-N 0 0 449.470 4.667 50 30 IJEARN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c(C#N)c1C ZINC000000936388 568638780 /nfs/dbraw/zinc/63/87/80/568638780.db2.gz PQMLPMGZIAZOAL-PKNBQFBNSA-N 0 0 428.510 4.554 50 30 IJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000000998782 568649638 /nfs/dbraw/zinc/64/96/38/568649638.db2.gz JQDPMZNNIXIKLX-UHFFFAOYSA-N 0 0 427.456 4.565 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000001010013 568651451 /nfs/dbraw/zinc/65/14/51/568651451.db2.gz GWAINBVGBLZXSE-ORAYPTAESA-N 0 0 444.314 4.851 50 30 IJEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000001057483 568654277 /nfs/dbraw/zinc/65/42/77/568654277.db2.gz MSPDTUAHYIXVPH-FSSWDIPSSA-N 0 0 426.476 4.737 50 30 IJEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4ccc(F)cc4)c3)C2=O)cc1 ZINC000034735438 568737549 /nfs/dbraw/zinc/73/75/49/568737549.db2.gz UTNHTIOSIDMRRJ-UHFFFAOYSA-N 0 0 428.467 4.782 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 ZINC000044167747 568749430 /nfs/dbraw/zinc/74/94/30/568749430.db2.gz UDNSFQWXFCGDLW-UHFFFAOYSA-N 0 0 444.604 4.924 50 30 IJEARN N#Cc1ccccc1S(=O)(=O)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000001382512 568784037 /nfs/dbraw/zinc/78/40/37/568784037.db2.gz IGGKFWVMQKCIOE-UHFFFAOYSA-N 0 0 430.407 4.662 50 30 IJEARN CCOC(=O)c1ccc(NC2=NC(=S)N(c3cccc(OC)c3)C23CCCCC3)cc1 ZINC000001408260 568787388 /nfs/dbraw/zinc/78/73/88/568787388.db2.gz JPIHNBIIMJVSDM-UHFFFAOYSA-N 0 0 437.565 5.000 50 30 IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000001414759 568790455 /nfs/dbraw/zinc/79/04/55/568790455.db2.gz AZINQFOKMWOWTC-QHCPKHFHSA-N 0 0 441.462 4.523 50 30 IJEARN C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1O ZINC000009057201 568817862 /nfs/dbraw/zinc/81/78/62/568817862.db2.gz KLUKDOFKYLEUPE-XDHOZWIPSA-N 0 0 440.477 4.664 50 30 IJEARN C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000009232856 568818270 /nfs/dbraw/zinc/81/82/70/568818270.db2.gz HMLKWWXTRCVFIZ-RGVLZGJSSA-N 0 0 441.530 4.785 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(OC)c1 ZINC000009480302 568819049 /nfs/dbraw/zinc/81/90/49/568819049.db2.gz UJQCGYXLCKQDFB-UHFFFAOYSA-N 0 0 448.470 4.889 50 30 IJEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 ZINC000011817428 568820814 /nfs/dbraw/zinc/82/08/14/568820814.db2.gz KHDRPQMMAVIHIW-QHCPKHFHSA-N 0 0 445.538 4.577 50 30 IJEARN C#Cc1cccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(OC)c2OC)c1 ZINC000011772103 568820821 /nfs/dbraw/zinc/82/08/21/568820821.db2.gz OPQRJBCRLZASSN-SANMLTNESA-N 0 0 436.511 4.954 50 30 IJEARN C=CCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc4c(c3)OCCO4)nc21 ZINC000006073591 568821107 /nfs/dbraw/zinc/82/11/07/568821107.db2.gz OGVUCKXDLHEKKT-UHFFFAOYSA-N 0 0 446.532 4.692 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O ZINC000014190390 568824882 /nfs/dbraw/zinc/82/48/82/568824882.db2.gz YKDCOIRVGOGKMH-HNNXBMFYSA-N 0 0 439.606 4.661 50 30 IJEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)s2)n1-c1ccc(F)cc1 ZINC000014981176 568827878 /nfs/dbraw/zinc/82/78/78/568827878.db2.gz SYCVTRCWWOHOSV-UHFFFAOYSA-N 0 0 436.965 4.593 50 30 IJEARN C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000985961 568832521 /nfs/dbraw/zinc/83/25/21/568832521.db2.gz ZHMIWFNEEOREOE-UHFFFAOYSA-N 0 0 442.562 4.516 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Br)cc1 ZINC000001117416 568833080 /nfs/dbraw/zinc/83/30/80/568833080.db2.gz WXMXPMBIEMTZFE-UHFFFAOYSA-N 0 0 447.333 4.764 50 30 IJEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)SC1=S ZINC000001186770 568833517 /nfs/dbraw/zinc/83/35/17/568833517.db2.gz YIMJRXDMRLIOLF-UNOMPAQXSA-N 0 0 426.563 4.576 50 30 IJEARN Cc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1 ZINC000101415156 568834448 /nfs/dbraw/zinc/83/44/48/568834448.db2.gz JHCWZAHFAYEPPD-OAQYLSRUSA-N 0 0 429.501 4.787 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 ZINC000002356558 568835182 /nfs/dbraw/zinc/83/51/82/568835182.db2.gz ZQUPEZIFYVAVRI-UHFFFAOYSA-N 0 0 446.935 4.875 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc(OC)c1 ZINC000002452896 568835913 /nfs/dbraw/zinc/83/59/13/568835913.db2.gz MMHKCKMJHAUPMY-UHFFFAOYSA-N 0 0 432.908 4.663 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(N(C)C)cc2)n1 ZINC000000688509 568836481 /nfs/dbraw/zinc/83/64/81/568836481.db2.gz YNLMPMSMKDAMNB-XMMPIXPASA-N 0 0 444.579 4.699 50 30 IJEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000006143458 568845598 /nfs/dbraw/zinc/84/55/98/568845598.db2.gz HGECIEWVEUBDCN-UHFFFAOYSA-N 0 0 430.895 4.512 50 30 IJEARN O=C(C#Cc1ccccc1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 ZINC000019637746 568854843 /nfs/dbraw/zinc/85/48/43/568854843.db2.gz BRWXZBKHKYJTJF-UHFFFAOYSA-N 0 0 443.355 4.544 50 30 IJEARN C=CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1sccc1C(=O)OC ZINC000019648044 568854896 /nfs/dbraw/zinc/85/48/96/568854896.db2.gz YFFMAUWAYTYDCP-UHFFFAOYSA-N 0 0 448.614 4.556 50 30 IJEARN C=CCn1c(SCc2nccn2C(F)F)nnc1-c1ccc(Br)cc1 ZINC000030762674 568865766 /nfs/dbraw/zinc/86/57/66/568865766.db2.gz UEAIEPABDDIUNK-UHFFFAOYSA-N 0 0 426.290 4.778 50 30 IJEARN CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C ZINC000016394044 568887337 /nfs/dbraw/zinc/88/73/37/568887337.db2.gz PFZLMIHPPWKGEW-UHFFFAOYSA-N 0 0 425.422 4.525 50 30 IJEARN CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1 ZINC000035724860 568908272 /nfs/dbraw/zinc/90/82/72/568908272.db2.gz UYTZXRMWSYJKEO-BEFAXECRSA-N 0 0 448.552 4.560 50 30 IJEARN CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1ccc(Cl)cc1 ZINC000013063011 568908741 /nfs/dbraw/zinc/90/87/41/568908741.db2.gz UFUNHYJUSMMPJM-UHFFFAOYSA-N 0 0 437.912 4.967 50 30 IJEARN C=CC[C@@]1(O)[C@H](C)[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@@H]1C ZINC000239284691 568910944 /nfs/dbraw/zinc/91/09/44/568910944.db2.gz BXFWZVIPUFEVJH-KPCIKYAGSA-N 0 0 441.568 4.686 50 30 IJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000064473698 568930567 /nfs/dbraw/zinc/93/05/67/568930567.db2.gz FXJXTIPUWJVULK-UHFFFAOYSA-N 0 0 426.854 4.893 50 30 IJEARN Cc1cccc(-c2noc(-c3nn(CC(=O)Nc4ccc(C#N)cc4)c4ccccc43)n2)c1 ZINC000065111356 569106411 /nfs/dbraw/zinc/10/64/11/569106411.db2.gz CPXIFXNSDWXYMS-UHFFFAOYSA-N 0 0 434.459 4.572 50 30 IJEARN C=CCn1c(SCCC2CCN(C(=O)OC(C)(C)C)CC2)nnc1-c1ccncc1 ZINC000170605522 569143771 /nfs/dbraw/zinc/14/37/71/569143771.db2.gz BRTCYLGFYYAWDJ-UHFFFAOYSA-N 0 0 429.590 4.655 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1c(F)cccc1Cl ZINC000170615407 569146476 /nfs/dbraw/zinc/14/64/76/569146476.db2.gz SEDUWTHKTPGRTO-VGSWGCGISA-N 0 0 432.875 4.816 50 30 IJEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009996221 569151440 /nfs/dbraw/zinc/15/14/40/569151440.db2.gz XIIBOWPOOANKKL-GFCCVEGCSA-N 0 0 443.623 4.722 50 30 IJEARN N#Cc1c2c(sc1NC(=O)[C@H](Sc1ncnc3[nH]cnc31)c1ccccc1)CCCC2 ZINC000013572754 569155671 /nfs/dbraw/zinc/15/56/71/569155671.db2.gz DZZHSGPKSHXHAG-GOSISDBHSA-N 0 0 446.561 4.637 50 30 IJEARN Cc1ccc(S(=O)(=O)N/N=C(\c2ccc(F)cc2)c2ccc(OCC(C)C)cc2)cc1 ZINC000017043790 569171638 /nfs/dbraw/zinc/17/16/38/569171638.db2.gz LJULOXGJLNIMNF-SHHOIMCASA-N 0 0 440.540 4.900 50 30 IJEARN C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002544704 569185865 /nfs/dbraw/zinc/18/58/65/569185865.db2.gz HWOQMAGDYDGPDX-UHFFFAOYSA-N 0 0 440.594 4.804 50 30 IJEARN O=c1c2c3c(sc2nc(NN=Cc2ccc(F)cc2)n1Cc1ccccc1)CCCC3 ZINC000252620105 569198849 /nfs/dbraw/zinc/19/88/49/569198849.db2.gz LXMAXLDESAXMRM-UHFFFAOYSA-N 0 0 432.524 4.970 50 30 IJEARN COc1ccc(C=NNc2nc3ccccc3s2)cc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000252628585 569203624 /nfs/dbraw/zinc/20/36/24/569203624.db2.gz STLFMVMBPUSPIF-UHFFFAOYSA-N 0 0 448.460 4.878 50 30 IJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 ZINC000252679565 569210696 /nfs/dbraw/zinc/21/06/96/569210696.db2.gz OHYNXHHHYRMDMN-UHFFFAOYSA-N 0 0 431.202 4.972 50 30 IJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253409352 569265542 /nfs/dbraw/zinc/26/55/42/569265542.db2.gz LRUYTPRURBPTSD-BIFQTZPZSA-N 0 0 437.451 4.941 50 30 biogenic IJEARN COc1ccc2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2 ZINC000002293239 569268037 /nfs/dbraw/zinc/26/80/37/569268037.db2.gz XBPBUYZLGJSDDQ-GPIXMANTSA-N 0 0 427.485 4.826 50 30 IJEARN N#Cc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 ZINC000000678921 569284913 /nfs/dbraw/zinc/28/49/13/569284913.db2.gz FGGRBNBITITWIH-UHFFFAOYSA-N 0 0 426.295 4.708 50 30 IJEARN CCc1nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c2c1CCCC2 ZINC000000622673 569284949 /nfs/dbraw/zinc/28/49/49/569284949.db2.gz HKSSNFZEPQVTHM-UHFFFAOYSA-N 0 0 430.371 4.888 50 30 IJEARN CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccccc3C#N)nc21 ZINC000009782783 569298006 /nfs/dbraw/zinc/29/80/06/569298006.db2.gz YATXLMDKCMBPEV-LJQANCHMSA-N 0 0 430.537 4.771 50 30 IJEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000027794012 569299358 /nfs/dbraw/zinc/29/93/58/569299358.db2.gz JZDHVNLTTNWQCU-QFIPXVFZSA-N 0 0 444.560 4.837 50 30 IJEARN Cc1cccc2sc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)nc21 ZINC000012974944 569305548 /nfs/dbraw/zinc/30/55/48/569305548.db2.gz GUDRAMVPIWBLKE-UHFFFAOYSA-N 0 0 433.493 4.580 50 30 IJEARN CCc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1 ZINC000012980821 569305640 /nfs/dbraw/zinc/30/56/40/569305640.db2.gz YZECZANGKDHWNB-UHFFFAOYSA-N 0 0 430.577 4.511 50 30 IJEARN COc1cc(C(=O)Nc2cccc(CN3CCNC(=O)C3)c2)cc(Cl)c1OCC(C)C ZINC000328593975 569317425 /nfs/dbraw/zinc/31/74/25/569317425.db2.gz FLHVQEMLPUEFMS-UHFFFAOYSA-N 0 0 445.947 4.792 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020135847 569335685 /nfs/dbraw/zinc/33/56/85/569335685.db2.gz NFUHACDTPXPXNK-IBGZPJMESA-N 0 0 427.530 4.881 50 30 IJEARN N#Cc1cccc([C@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccccc32)c1Cl ZINC000096290571 569390906 /nfs/dbraw/zinc/39/09/06/569390906.db2.gz LYIBIDDJIASIOV-NRFANRHFSA-N 0 0 428.923 4.969 50 30 IJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)n1 ZINC000002479018 569404615 /nfs/dbraw/zinc/40/46/15/569404615.db2.gz BQENCIVADLPDKC-JOCHJYFZSA-N 0 0 447.922 4.892 50 30 IJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)ccc1O ZINC000028053070 569407039 /nfs/dbraw/zinc/40/70/39/569407039.db2.gz DIWVNHWYFWBXRO-WAIKUNEKSA-N 0 0 432.476 4.751 50 30 IJEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)C1=O)cn2C ZINC000028182426 569408617 /nfs/dbraw/zinc/40/86/17/569408617.db2.gz NGWANGCPNJXOSG-OGQLAUOESA-N 0 0 432.520 4.883 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)sc2C1 ZINC000002622710 569411266 /nfs/dbraw/zinc/41/12/66/569411266.db2.gz RGBAHDSTEOVUJO-CQSZACIVSA-N 0 0 449.605 4.933 50 30 IJEARN C=CCNC(=O)COC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc21 ZINC000002627152 569411849 /nfs/dbraw/zinc/41/18/49/569411849.db2.gz UQKKQXSSXHXNCV-UHFFFAOYSA-N 0 0 426.472 4.523 50 30 IJEARN Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1C ZINC000002634279 569412747 /nfs/dbraw/zinc/41/27/47/569412747.db2.gz QHICKRBFOWWBET-ZDUSSCGKSA-N 0 0 437.594 4.579 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 ZINC000002662919 569416224 /nfs/dbraw/zinc/41/62/24/569416224.db2.gz SYKPIJFFKLLLMP-RUZDIDTESA-N 0 0 446.572 4.875 50 30 IJEARN C=CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1CC=C ZINC000003041834 569438479 /nfs/dbraw/zinc/43/84/79/569438479.db2.gz CJJLELLKAPSWNA-UHFFFAOYSA-N 0 0 433.364 4.926 50 30 IJEARN Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(Br)cc1 ZINC000003287720 569444205 /nfs/dbraw/zinc/44/42/05/569444205.db2.gz PYXSBZBWADPUDQ-UHFFFAOYSA-N 0 0 437.293 4.768 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nc2scc(-c3ccccc3)c2c1=O ZINC000003426364 569450621 /nfs/dbraw/zinc/45/06/21/569450621.db2.gz OFZPWUUQYZKGOI-HNNXBMFYSA-N 0 0 427.595 4.564 50 30 IJEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)cc1OC ZINC000032502129 569461943 /nfs/dbraw/zinc/46/19/43/569461943.db2.gz XZNFIFCUJCRGII-YVNNLAQVSA-N 0 0 433.460 4.574 50 30 IJEARN COc1ccc([C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000008809734 569476546 /nfs/dbraw/zinc/47/65/46/569476546.db2.gz FUZAFQYOSQBOQA-SGNDLWITSA-N 0 0 441.531 4.720 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000008826826 569477549 /nfs/dbraw/zinc/47/75/49/569477549.db2.gz KQYCITQJSGVRPR-LJQANCHMSA-N 0 0 438.480 4.691 50 30 IJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCc5ccccc5C4)o3)o2)cc1 ZINC000008844532 569478588 /nfs/dbraw/zinc/47/85/88/569478588.db2.gz FICBCXDTRKGGSB-UHFFFAOYSA-N 0 0 427.460 4.957 50 30 IJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000008861278 569480012 /nfs/dbraw/zinc/48/00/12/569480012.db2.gz JWEXTHSOTOEPJW-NRFANRHFSA-N 0 0 446.532 4.741 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008901867 569484417 /nfs/dbraw/zinc/48/44/17/569484417.db2.gz PKYKUYUPCSPPHN-IBGZPJMESA-N 0 0 438.480 4.691 50 30 IJEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1 ZINC000008924175 569487116 /nfs/dbraw/zinc/48/71/16/569487116.db2.gz YBTRXHLRENCBDK-UHFFFAOYSA-N 0 0 435.480 4.980 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000009046303 569498407 /nfs/dbraw/zinc/49/84/07/569498407.db2.gz GAHZMYRYLSJDMJ-QHCPKHFHSA-N 0 0 446.478 4.788 50 30 IJEARN CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21 ZINC000245230699 569500005 /nfs/dbraw/zinc/50/00/05/569500005.db2.gz WYERMHWZXJPBRY-XBJCXQGOSA-N 0 0 442.593 4.847 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000009089536 569500895 /nfs/dbraw/zinc/50/08/95/569500895.db2.gz LOUDKUNXXCZXAG-JOCHJYFZSA-N 0 0 433.435 4.626 50 30 IJEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 ZINC000009250680 569515719 /nfs/dbraw/zinc/51/57/19/569515719.db2.gz ZVILXSWJBHSICQ-NRFANRHFSA-N 0 0 446.557 4.577 50 30 IJEARN Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1 ZINC000009283861 569518958 /nfs/dbraw/zinc/51/89/58/569518958.db2.gz HSIAEAWSBIZTCS-UHFFFAOYSA-N 0 0 443.532 4.875 50 30 IJEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)c(Br)o1 ZINC000009296654 569520508 /nfs/dbraw/zinc/52/05/08/569520508.db2.gz DJFFLFSFLLMJTR-YRNVUSSQSA-N 0 0 428.105 4.696 50 30 IJEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000009308364 569521554 /nfs/dbraw/zinc/52/15/54/569521554.db2.gz AKUJOPCVVSTSBO-TWJOJJKGSA-N 0 0 445.478 4.763 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000009357066 569525504 /nfs/dbraw/zinc/52/55/04/569525504.db2.gz XEYPGGGSSKDJLX-TVXVBNPNSA-N 0 0 426.428 4.777 50 30 IJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000009361232 569525910 /nfs/dbraw/zinc/52/59/10/569525910.db2.gz SWBJMYBVRUHIAW-OAQYLSRUSA-N 0 0 434.879 4.522 50 30 IJEARN COc1ccccc1[C@H]1c2c3nc(-c4ccco4)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000009430104 569533880 /nfs/dbraw/zinc/53/38/80/569533880.db2.gz OLVXECIVCITRLC-LJQANCHMSA-N 0 0 442.475 4.560 50 30 IJEARN CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccccc1 ZINC000009462591 569537315 /nfs/dbraw/zinc/53/73/15/569537315.db2.gz ZBPYCSQAPDWGIA-NBCVKUGOSA-N 0 0 428.532 4.743 50 30 IJEARN CCCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 ZINC000009464520 569537695 /nfs/dbraw/zinc/53/76/95/569537695.db2.gz OXSAQAQERJPMHY-AWEZNQCLSA-N 0 0 425.945 4.999 50 30 IJEARN C[C@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009470726 569538914 /nfs/dbraw/zinc/53/89/14/569538914.db2.gz YQIFDFKHNBGVQR-ZDUSSCGKSA-N 0 0 441.557 4.728 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000009484096 569539539 /nfs/dbraw/zinc/53/95/39/569539539.db2.gz NELPFJXVZVTUII-FYSMJZIKSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000009484083 569539554 /nfs/dbraw/zinc/53/95/54/569539554.db2.gz NELPFJXVZVTUII-VOIUYBSRSA-N 0 0 446.503 4.967 50 30 IJEARN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000009487505 569539764 /nfs/dbraw/zinc/53/97/64/569539764.db2.gz CXPSJBKPFWYAFY-KRWDZBQOSA-N 0 0 437.546 4.660 50 30 IJEARN COc1ccc(-n2cnnc2SCc2c(C#N)oc3ccc(Br)cc32)cc1 ZINC000009539936 569545737 /nfs/dbraw/zinc/54/57/37/569545737.db2.gz HBMKUZGRVXUXLA-UHFFFAOYSA-N 0 0 441.310 4.949 50 30 IJEARN Cc1nc2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)ccc2n1-c1ccccc1 ZINC000009632167 569553945 /nfs/dbraw/zinc/55/39/45/569553945.db2.gz WMEWRZUZXCEQKS-UHFFFAOYSA-N 0 0 444.878 4.655 50 30 IJEARN C=CCc1ccccc1OCCSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[nH]n21 ZINC000009640874 569555500 /nfs/dbraw/zinc/55/55/00/569555500.db2.gz MADOZZWPGZDNTJ-UHFFFAOYSA-N 0 0 438.940 4.638 50 30 IJEARN C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726764 569563911 /nfs/dbraw/zinc/56/39/11/569563911.db2.gz WDPDJJWVKHFVCH-GFCCVEGCSA-N 0 0 427.599 4.812 50 30 IJEARN CCCCCn1c(SCC#N)nc2cc(C(=O)NCCC3=CCCCC3)ccc2c1=O ZINC000009775427 569566919 /nfs/dbraw/zinc/56/69/19/569566919.db2.gz VGDRBYFGUMMLGD-UHFFFAOYSA-N 0 0 438.597 4.823 50 30 IJEARN CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000009971257 569576275 /nfs/dbraw/zinc/57/62/75/569576275.db2.gz YGGVDHLBBHBBEH-OOMXYYAKSA-N 0 0 448.519 4.575 50 30 IJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000000662245 193876814 /nfs/dbraw/zinc/87/68/14/193876814.db2.gz ZLDNWPJPXDOYPJ-UHFFFAOYSA-N 0 0 441.871 4.872 50 30 IJEARN C#C[C@@](C)(CC)NC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000001421917 518352039 /nfs/dbraw/zinc/35/20/39/518352039.db2.gz HABGFRWADPXSCA-KRWDZBQOSA-N 0 0 426.851 4.662 50 30 IJEARN C=C(Cl)COc1cc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CC2)ccc1OC ZINC000011783591 518650581 /nfs/dbraw/zinc/65/05/81/518650581.db2.gz XHPQSOSHSXZMGR-UHFFFAOYSA-N 0 0 437.927 4.817 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OCC)c2)SC1=S ZINC000016247448 518825590 /nfs/dbraw/zinc/82/55/90/518825590.db2.gz QHZRZLHETNTARK-UYRXBGFRSA-N 0 0 443.521 4.831 50 30 IJEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(CSc2nc3ccccc3s2)c1 ZINC000002220915 518948102 /nfs/dbraw/zinc/94/81/02/518948102.db2.gz HJDTWQKQUPCSAY-WSDLNYQXSA-N 0 0 428.608 4.581 50 30 IJEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304825 518986367 /nfs/dbraw/zinc/98/63/67/518986367.db2.gz UCWGFHUOLCDQOF-DEOSSOPVSA-N 0 0 447.579 4.809 50 30 IJEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036308479 518994655 /nfs/dbraw/zinc/99/46/55/518994655.db2.gz XARZHEYZWPKPRX-HSZRJFAPSA-N 0 0 433.552 4.501 50 30 IJEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCC ZINC000013924304 519014969 /nfs/dbraw/zinc/01/49/69/519014969.db2.gz VFUNUMYUZPDTGZ-ATVHPVEESA-N 0 0 428.282 4.757 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018195329 519044523 /nfs/dbraw/zinc/04/45/23/519044523.db2.gz OHISARFKYYWBTM-QFIPXVFZSA-N 0 0 441.531 4.931 50 30 IJEARN C=CCOc1cccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)c1 ZINC000065315080 519056150 /nfs/dbraw/zinc/05/61/50/519056150.db2.gz RTSQQMFMKXNVPT-UHFFFAOYSA-N 0 0 434.517 4.699 50 30 IJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1 ZINC000064656658 519060163 /nfs/dbraw/zinc/06/01/63/519060163.db2.gz RZOYAHIXVBQLLG-SFHVURJKSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000003000970 519092308 /nfs/dbraw/zinc/09/23/08/519092308.db2.gz AGFSOKXRQOPQSR-IBGZPJMESA-N 0 0 442.928 4.990 50 30 IJEARN C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(OC)c1O ZINC000008722248 519126274 /nfs/dbraw/zinc/12/62/74/519126274.db2.gz SOROETFWHRVLEX-MZHDSZJTSA-N 0 0 438.549 4.770 50 30 IJEARN C=CCc1ccc(OCCCn2c3ccccc3nc2[C@@H]2CCCN2C(C)=O)c(OC)c1 ZINC000021524500 519138069 /nfs/dbraw/zinc/13/80/69/519138069.db2.gz OXUOTHDOBHMORZ-QHCPKHFHSA-N 0 0 433.552 4.926 50 30 IJEARN C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N\c1c(=O)n(C)n(C)c1-c1ccccc1 ZINC000103613325 519149072 /nfs/dbraw/zinc/14/90/72/519149072.db2.gz AEUCPBZGRZIEQD-OCEACIFDSA-N 0 0 446.576 4.656 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000012776086 519190047 /nfs/dbraw/zinc/19/00/47/519190047.db2.gz GIRNGTTWZVHOBY-AWEZNQCLSA-N 0 0 446.935 4.955 50 30 IJEARN C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2scc(-c3ccccc3)c2c1=O ZINC000009715792 519201020 /nfs/dbraw/zinc/20/10/20/519201020.db2.gz ZCTAYVCVEKIWPY-MRXNPFEDSA-N 0 0 439.606 4.804 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)cc2c1=O ZINC000000641589 519212933 /nfs/dbraw/zinc/21/29/33/519212933.db2.gz LYAVFZGLFLSUQF-UHFFFAOYSA-N 0 0 440.377 4.990 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1ccccc1 ZINC000009664936 519227640 /nfs/dbraw/zinc/22/76/40/519227640.db2.gz NIAKQMWGWBFQTQ-UHFFFAOYSA-N 0 0 434.352 4.872 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1C1CCCCC1 ZINC000013014051 519253004 /nfs/dbraw/zinc/25/30/04/519253004.db2.gz CQZANVRIVXKDQS-HNNXBMFYSA-N 0 0 430.574 4.607 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccc(OC)cc1 ZINC000012817789 519254680 /nfs/dbraw/zinc/25/46/80/519254680.db2.gz OVRXVXPWFRAUEI-DLBZAZTESA-N 0 0 434.565 4.598 50 30 IJEARN C=CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000012695977 519255570 /nfs/dbraw/zinc/25/55/70/519255570.db2.gz IDHATULPHONGIT-QFIPXVFZSA-N 0 0 448.592 4.986 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1ccccc1OC ZINC000012602101 519256842 /nfs/dbraw/zinc/25/68/42/519256842.db2.gz MISXHGDMBRNGFM-SFNKJDCFSA-N 0 0 428.602 4.561 50 30 IJEARN CC(=O)N[C@H]1C(=O)N2c3ccccc3SC2=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000013126387 519699844 /nfs/dbraw/zinc/69/98/44/519699844.db2.gz XWUUMCVGQNXEJZ-FYYLOGMGSA-N 0 0 440.524 4.522 50 30 IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cc(Cl)ccc3Cl)S2)cc1 ZINC000012276185 519778221 /nfs/dbraw/zinc/77/82/21/519778221.db2.gz ITWYSLSBXQTAHR-RIDKEVFESA-N 0 0 436.364 4.945 50 30 IJEARN CC(C)n1c2ccc(S(=O)(=O)N3CCCC3)cc2nc1SCc1cccc(C#N)c1 ZINC000023437667 519925795 /nfs/dbraw/zinc/92/57/95/519925795.db2.gz HQLFNTUORYUOMN-UHFFFAOYSA-N 0 0 440.594 4.566 50 30 IJEARN CCCCCCCCc1ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc1 ZINC000072399700 520048935 /nfs/dbraw/zinc/04/89/35/520048935.db2.gz RYOKCHIAMHPMLV-UHFFFAOYSA-N 0 0 433.589 4.523 50 30 in-vitro IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019646073 520497900 /nfs/dbraw/zinc/49/79/00/520497900.db2.gz SIKQKZBBOALQKB-UQBPGWFLSA-N 0 0 447.531 4.629 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036258511 520533835 /nfs/dbraw/zinc/53/38/35/520533835.db2.gz YWUSUZASZOJMMB-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036258495 520534093 /nfs/dbraw/zinc/53/40/93/520534093.db2.gz GNGXWBPNWWXHIS-SFQUDFHCSA-N 0 0 445.924 4.988 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036258258 520537275 /nfs/dbraw/zinc/53/72/75/520537275.db2.gz MYQDAZIDHUSODX-QGOAFFKASA-N 0 0 425.506 4.643 50 30 IJEARN CC1(C)Cc2c(sc3nc(C4CCCCC4)n(/N=C/N4CCCCC4)c(=O)c23)CO1 ZINC000002268110 520578175 /nfs/dbraw/zinc/57/81/75/520578175.db2.gz BJYQKVKGMVYTNU-BUVRLJJBSA-N 0 0 428.602 4.634 50 30 IJEARN CCOc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C(=O)OC)n2)cc1 ZINC000033011064 520810454 /nfs/dbraw/zinc/81/04/54/520810454.db2.gz QUIXSEPWYZGQRY-UHFFFAOYSA-N 0 0 447.516 4.536 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019795274 520813604 /nfs/dbraw/zinc/81/36/04/520813604.db2.gz ZKBVRZIFELCLMX-FQEVSTJZSA-N 0 0 427.426 4.707 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008413361 520922739 /nfs/dbraw/zinc/92/27/39/520922739.db2.gz NGZWKKTZPQFIFX-XMMPIXPASA-N 0 0 430.552 4.534 50 30 IJEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000004996774 521102298 /nfs/dbraw/zinc/10/22/98/521102298.db2.gz SXDGQQSFOSABRU-ZPKJPUMHSA-N 0 0 425.554 4.682 50 30 IJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OCC)c(OCC)c2)cc1 ZINC000013568585 521268500 /nfs/dbraw/zinc/26/85/00/521268500.db2.gz IKVACRCQGSUKKO-CTNGQTDRSA-N 0 0 449.547 4.887 50 30 IJEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3)nn21 ZINC000013363339 521590653 /nfs/dbraw/zinc/59/06/53/521590653.db2.gz DWSCVRMYPJXKMP-QFIPXVFZSA-N 0 0 432.549 4.991 50 30 IJEARN COc1cc(C(=O)/C(=C/c2csc(C)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551953 522049115 /nfs/dbraw/zinc/04/91/15/522049115.db2.gz BXBRWXGMHVNAHE-WJDWOHSUSA-N 0 0 435.505 4.777 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000013464967 522878416 /nfs/dbraw/zinc/87/84/16/522878416.db2.gz HTRITZQUAKWOAU-QHCPKHFHSA-N 0 0 441.524 4.916 50 30 IJEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)cc1OC ZINC000057160257 523410394 /nfs/dbraw/zinc/41/03/94/523410394.db2.gz XZNFIFCUJCRGII-LSHDLFTRSA-N 0 0 433.460 4.574 50 30 IJEARN COc1ccc(Br)cc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1ccccc1C ZINC000097441287 523491885 /nfs/dbraw/zinc/49/18/85/523491885.db2.gz IBLXEBSDQBINCG-BNKYPEQDSA-N 0 0 446.370 4.620 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(C)cc2)c1C ZINC000032973252 523634968 /nfs/dbraw/zinc/63/49/68/523634968.db2.gz WIAWYLKWDBXFGR-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCc1c(C)sc2nc(S[C@H](C#N)Cc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 ZINC000012898163 523721122 /nfs/dbraw/zinc/72/11/22/523721122.db2.gz HUGQWLDFCCLTSS-ROUUACIJSA-N 0 0 439.606 4.735 50 30 IJEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002730096 523876261 /nfs/dbraw/zinc/87/62/61/523876261.db2.gz ZFZPKPKFVKRYJY-OAHLLOKOSA-N 0 0 449.414 4.524 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000021722155 523903961 /nfs/dbraw/zinc/90/39/61/523903961.db2.gz QDUFZIJELHXZHW-DEOSSOPVSA-N 0 0 449.551 4.668 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973627 524071075 /nfs/dbraw/zinc/07/10/75/524071075.db2.gz LSFNUGDTQZEURF-UHFFFAOYSA-N 0 0 437.975 4.693 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1OC ZINC000021349622 524188327 /nfs/dbraw/zinc/18/83/27/524188327.db2.gz ICDSNJXJPRGBCV-FPTDNZKUSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2ccccc2[N+](=O)[O-])C2C(=O)CCCC2=N3)c1 ZINC000020327905 524464996 /nfs/dbraw/zinc/46/49/96/524464996.db2.gz OGLLIQUEHJGRJX-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1cc(C)n(-c2ccc(S[C@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)nn2)n1 ZINC000022284260 524490954 /nfs/dbraw/zinc/49/09/54/524490954.db2.gz SDVBOZYYEAJCAD-AQRZYSDFSA-N 0 0 433.581 4.640 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000013519289 524891155 /nfs/dbraw/zinc/89/11/55/524891155.db2.gz QLZGJNRVMXTCRK-KBXCAEBGSA-N 0 0 445.437 4.727 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)cc1 ZINC000002620942 524896540 /nfs/dbraw/zinc/89/65/40/524896540.db2.gz GMMQNSROZHMTHF-UHFFFAOYSA-N 0 0 439.471 4.907 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)c1 ZINC000013519283 524910793 /nfs/dbraw/zinc/91/07/93/524910793.db2.gz BNNFBBSSIGLSBF-DYVFJYSZSA-N 0 0 445.437 4.727 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1F ZINC000020575620 524913923 /nfs/dbraw/zinc/91/39/23/524913923.db2.gz CHJHMVAOVDNMNF-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)c(OC)c1 ZINC000009601061 525218178 /nfs/dbraw/zinc/21/81/78/525218178.db2.gz IXYWERFNIGZBCP-HXUWFJFHSA-N 0 0 429.900 4.592 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1 ZINC000009597496 525227556 /nfs/dbraw/zinc/22/75/56/525227556.db2.gz JJJZUAPKTOVWEX-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1cccc(O)c1 ZINC000064874273 525265313 /nfs/dbraw/zinc/26/53/13/525265313.db2.gz LFZMKUAKBUJZQY-QHCPKHFHSA-N 0 0 442.519 4.808 50 30 IJEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1C ZINC000100292544 525266793 /nfs/dbraw/zinc/26/67/93/525266793.db2.gz UONXROBFUXAIIX-QYQHSDTDSA-N 0 0 434.492 4.813 50 30 IJEARN Cc1cc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)ccc1Cl ZINC000002977158 525371377 /nfs/dbraw/zinc/37/13/77/525371377.db2.gz FIZSWSXGXIKBRQ-PGGKNCGUSA-N 0 0 425.703 4.887 50 30 IJEARN C[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)NCCC#N)/C(=C\c2ccccc2)C1 ZINC000069841982 525516660 /nfs/dbraw/zinc/51/66/60/525516660.db2.gz IOARUMSNYWUBRI-OBKVJGTNSA-N 0 0 439.515 4.544 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1C ZINC000009185600 525627781 /nfs/dbraw/zinc/62/77/81/525627781.db2.gz ZFUCVVYPWWBTFS-MFEFFIJZSA-N 0 0 448.592 4.768 50 30 IJEARN Cc1ccc([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCOCC2)cc1 ZINC000035671824 525962404 /nfs/dbraw/zinc/96/24/04/525962404.db2.gz FOOFAMWWOCBJBJ-QHCPKHFHSA-N 0 0 446.551 4.536 50 30 IJEARN C[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000012603040 526003732 /nfs/dbraw/zinc/00/37/32/526003732.db2.gz RRLMAVYXSWVSNS-CYBMUJFWSA-N 0 0 427.327 4.626 50 30 IJEARN COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 ZINC000021722662 526176905 /nfs/dbraw/zinc/17/69/05/526176905.db2.gz ZCBYTTSHPSOCRK-SANMLTNESA-N 0 0 443.503 4.907 50 30 IJEARN Fc1ccc(-n2ncnc2-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1 ZINC000012338539 526323564 /nfs/dbraw/zinc/32/35/64/526323564.db2.gz KUTUAXJQIVIFIG-UHFFFAOYSA-N 0 0 435.299 4.956 50 30 IJEARN Cc1nnc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000035421014 526354911 /nfs/dbraw/zinc/35/49/11/526354911.db2.gz QWEOCIHEKPOVNG-XCJXAGMVSA-N 0 0 437.908 4.682 50 30 IJEARN N#CC(F)(F)[C@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)Cl ZINC000095682190 526430073 /nfs/dbraw/zinc/43/00/73/526430073.db2.gz LEALPJJULCBRTE-QWWZWVQMSA-N 0 0 433.318 4.734 50 30 IJEARN N#CCCN(Cc1ccco1)C(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1 ZINC000014242190 526457850 /nfs/dbraw/zinc/45/78/50/526457850.db2.gz PDPRUPKQODWHBI-UHFFFAOYSA-N 0 0 428.897 4.761 50 30 IJEARN N#CC1=C(N)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 ZINC000033905212 526512005 /nfs/dbraw/zinc/51/20/05/526512005.db2.gz CPEXJVDFMKPEIQ-ZDUSSCGKSA-N 0 0 443.370 4.668 50 30 IJEARN N#C[C@](F)(Br)C(F)(F)[C@](F)(Br)[C@@](F)(Cl)C(F)(F)F ZINC000100958001 526514352 /nfs/dbraw/zinc/51/43/52/526514352.db2.gz UYAKDDDHGRMLKH-UZBSEBFBSA-N 0 0 433.318 4.734 50 30 IJEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)sc2c1CCC2 ZINC000012780955 526528837 /nfs/dbraw/zinc/52/88/37/526528837.db2.gz PDCOSRURGNFHNN-UHFFFAOYSA-N 0 0 434.496 4.550 50 30 IJEARN N#Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000068575386 526657705 /nfs/dbraw/zinc/65/77/05/526657705.db2.gz UCBAEDRAWWUKQG-VIFPVBQESA-N 0 0 430.173 4.532 50 30 IJEARN N#Cc1ccccc1-c1ccc(COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000023401000 526734095 /nfs/dbraw/zinc/73/40/95/526734095.db2.gz IBKZUABSLGXSMI-UHFFFAOYSA-N 0 0 427.456 4.703 50 30 IJEARN O=C(CN1CCN(c2ccccc2F)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000055087857 526782855 /nfs/dbraw/zinc/78/28/55/526782855.db2.gz VHVSBNMFRZHSOX-UHFFFAOYSA-N 0 0 449.370 4.624 50 30 IJEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1Cc1ccco1 ZINC000018246975 526946578 /nfs/dbraw/zinc/94/65/78/526946578.db2.gz MFOLYMFHYVBCPJ-AOUVVKEYSA-N 0 0 445.544 4.920 50 30 IJEARN O=c1[nH][nH]c2c1[C@H](c1ccc(Br)s1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000012349366 527024923 /nfs/dbraw/zinc/02/49/23/527024923.db2.gz NAKMJODDCGYMEX-VXJOIVPMSA-N 0 0 448.367 4.959 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1cccc(F)c1 ZINC000009575915 527124390 /nfs/dbraw/zinc/12/43/90/527124390.db2.gz OOJPQTLQGWMMDN-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccc(F)cc1 ZINC000020575852 527139419 /nfs/dbraw/zinc/13/94/19/527139419.db2.gz HRGAQFYMZGSBIY-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000008426771 527204295 /nfs/dbraw/zinc/20/42/95/527204295.db2.gz ZQOYMBBFBRZPEW-LQUAGZSJSA-N 0 0 433.508 4.986 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000626617 555512886 /nfs/dbraw/zinc/51/28/86/555512886.db2.gz VFWGDYIJAXYPDF-QHCPKHFHSA-N 0 0 425.525 4.548 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000000909210 555582131 /nfs/dbraw/zinc/58/21/31/555582131.db2.gz PBMIJXGCIDSUHA-DEOSSOPVSA-N 0 0 441.483 4.504 50 30 IJEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937295 555586269 /nfs/dbraw/zinc/58/62/69/555586269.db2.gz CMYRDBALZSJNJN-ACJLOTCBSA-N 0 0 434.565 4.733 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)o1 ZINC000001117706 555635188 /nfs/dbraw/zinc/63/51/88/555635188.db2.gz LTBWQGPISGZOQU-SFHVURJKSA-N 0 0 442.265 4.722 50 30 IJEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001201837 555678765 /nfs/dbraw/zinc/67/87/65/555678765.db2.gz ZKBAZPZQAAALNH-NLFFAJNJSA-N 0 0 431.532 4.953 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br ZINC000001440247 555697431 /nfs/dbraw/zinc/69/74/31/555697431.db2.gz COGCFMUGYKGCBL-CCMJGWDWSA-N 0 0 441.325 4.680 50 30 IJEARN CCCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(C)=O ZINC000002114204 555744665 /nfs/dbraw/zinc/74/46/65/555744665.db2.gz VMRVGOFACORHJI-FQEVSTJZSA-N 0 0 429.314 4.592 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002542904 555786753 /nfs/dbraw/zinc/78/67/53/555786753.db2.gz VWHGNWYBBARYKV-CFJDQPRKSA-N 0 0 445.544 4.943 50 30 IJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000002597749 555789778 /nfs/dbraw/zinc/78/97/78/555789778.db2.gz QQHXQIINZBZNJA-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(Br)c1 ZINC000002844224 555836961 /nfs/dbraw/zinc/83/69/61/555836961.db2.gz KGMJHRKZRGUPPI-XOBRGWDASA-N 0 0 442.309 4.577 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 ZINC000002868677 555848689 /nfs/dbraw/zinc/84/86/89/555848689.db2.gz XSJRVMAOYJIPBB-XDHUDOTRSA-N 0 0 436.577 4.739 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002926667 555863753 /nfs/dbraw/zinc/86/37/53/555863753.db2.gz GNBKZYAHUKYSDK-CLOONOSVSA-N 0 0 449.522 4.767 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002926830 555863846 /nfs/dbraw/zinc/86/38/46/555863846.db2.gz DCXZUZIXFBQATC-NLFFAJNJSA-N 0 0 449.522 4.767 50 30 IJEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002965092 555868284 /nfs/dbraw/zinc/86/82/84/555868284.db2.gz UBUGAGIQJLNGNU-LGJNPRDNSA-N 0 0 428.920 4.578 50 30 IJEARN Cc1nc(N=NC(C)c2ccc(I)cc2)cc(-c2ccccc2)n1 ZINC000004015877 555952839 /nfs/dbraw/zinc/95/28/39/555952839.db2.gz SIQPXYYSVMUOSB-QRVIBDJDSA-N 0 0 428.277 4.893 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004066601 555957816 /nfs/dbraw/zinc/95/78/16/555957816.db2.gz CHNVVVSHZRJHDW-QHCPKHFHSA-N 0 0 425.525 4.635 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004067373 555957839 /nfs/dbraw/zinc/95/78/39/555957839.db2.gz HSQCTYYAVWBSLW-VWLOTQADSA-N 0 0 447.531 4.675 50 30 IJEARN O=C(/C=C\c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C\c2ccc([N+](=O)[O-])s2)c1 ZINC000004578023 556002545 /nfs/dbraw/zinc/00/25/45/556002545.db2.gz XZKCYPWAPBAFOJ-IOBHVTPZSA-N 0 0 441.446 4.813 50 30 IJEARN Cc1nc2sc3c(c2c(N=NCc2ccc(OC(=O)c4cccnc4)cc2)n1)CCCC3 ZINC000006143172 556077905 /nfs/dbraw/zinc/07/79/05/556077905.db2.gz SQYDQLAWGBHXEZ-LGJNPRDNSA-N 0 0 443.532 4.939 50 30 IJEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(C)o2)cc1 ZINC000006407861 556087010 /nfs/dbraw/zinc/08/70/10/556087010.db2.gz XRQZDPSRFVTDLH-XMMPIXPASA-N 0 0 435.520 4.944 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1 ZINC000002911387 556148856 /nfs/dbraw/zinc/14/88/56/556148856.db2.gz VPYSNDGJWXAHLF-UHFFFAOYSA-N 0 0 447.564 4.969 50 30 IJEARN C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC ZINC000002959964 556151263 /nfs/dbraw/zinc/15/12/63/556151263.db2.gz FHCYNGOOHZBGHM-QNGOZBTKSA-N 0 0 441.574 4.713 50 30 IJEARN COc1cc2c(cc1/C=C1\S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000008396247 556163627 /nfs/dbraw/zinc/16/36/27/556163627.db2.gz PNUXZIPIYUDPNI-WMLQATFVSA-N 0 0 436.411 4.677 50 30 IJEARN O=c1c(Cl)c(N(Cc2ccccc2)/N=C/c2ccccc2)cnn1Cc1ccccc1 ZINC000008399106 556165097 /nfs/dbraw/zinc/16/50/97/556165097.db2.gz SVFNCNCJOLRTLD-JVWAILMASA-N 0 0 428.923 4.986 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008440729 556176464 /nfs/dbraw/zinc/17/64/64/556176464.db2.gz RNZMNESFGYPHKK-UQBPGWFLSA-N 0 0 447.531 4.629 50 30 IJEARN N=C(NOC(=O)Nc1ccccc1)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 ZINC000008553726 556187505 /nfs/dbraw/zinc/18/75/05/556187505.db2.gz JONFXNJOUAMWHD-UHFFFAOYSA-N 0 0 428.351 4.534 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008837869 556226470 /nfs/dbraw/zinc/22/64/70/556226470.db2.gz ULLRHXNXDZCJFN-XMMPIXPASA-N 0 0 442.515 4.956 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009108822 556247030 /nfs/dbraw/zinc/24/70/30/556247030.db2.gz XRDUDPPGTNZBNM-OAQYLSRUSA-N 0 0 432.407 4.512 50 30 IJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009272268 556271366 /nfs/dbraw/zinc/27/13/66/556271366.db2.gz AXAINISOMABGSF-JOCHJYFZSA-N 0 0 447.922 4.580 50 30 IJEARN S=C1N=NC(c2ccccc2Br)N1N=Cc1ccc(Br)s1 ZINC000009331747 556283049 /nfs/dbraw/zinc/28/30/49/556283049.db2.gz FUJWOIZUSUQGAO-FRKPEAEDSA-N 0 0 444.177 4.703 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009436570 556291784 /nfs/dbraw/zinc/29/17/84/556291784.db2.gz JDYRGFKDWPJHRQ-GYCJOSAFSA-N 0 0 443.474 4.928 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000009454435 556292844 /nfs/dbraw/zinc/29/28/44/556292844.db2.gz OWJNJDNSZDZKDL-WAIKUNEKSA-N 0 0 445.540 4.893 50 30 IJEARN CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000009679108 556305846 /nfs/dbraw/zinc/30/58/46/556305846.db2.gz QVCBBPSWDMDKIL-BVZFJXPGSA-N 0 0 447.531 4.629 50 30 IJEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N ZINC000013809963 556311518 /nfs/dbraw/zinc/31/15/18/556311518.db2.gz DBPSOLXCJHKVCD-BAGYTPMASA-N 0 0 437.638 4.710 50 30 IJEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000011851749 556367542 /nfs/dbraw/zinc/36/75/42/556367542.db2.gz KZGUKUPVGOTEEJ-MZJWZYIUSA-N 0 0 446.942 4.765 50 30 IJEARN COC(=O)c1cccc(C#Cc2cccc(NCc3nc(-c4ccccc4OC)no3)c2)c1 ZINC000032809733 556394511 /nfs/dbraw/zinc/39/45/11/556394511.db2.gz CAYSQLJBFPBKCE-UHFFFAOYSA-N 0 0 439.471 4.544 50 30 IJEARN O=C(Oc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc2ccccc21 ZINC000032577639 556404714 /nfs/dbraw/zinc/40/47/14/556404714.db2.gz ZFFKDENIBLOJNN-QQXSKIMKSA-N 0 0 448.475 4.511 50 30 IJEARN CCCC(CCC)C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000014671500 556431324 /nfs/dbraw/zinc/43/13/24/556431324.db2.gz ZNIMSTPPVZRWNB-UHFFFAOYSA-N 0 0 434.588 4.918 50 30 IJEARN N#CCCN(Cc1ccco1)C(=O)CSc1nc2ccccc2c2nc3ccccc3n21 ZINC000028070955 556443261 /nfs/dbraw/zinc/44/32/61/556443261.db2.gz DYYHHCBQPNYVNX-UHFFFAOYSA-N 0 0 441.516 4.663 50 30 IJEARN N#Cc1ccccc1OCc1ccc(C(=O)N2CC(OCc3cccc4ccccc43)C2)o1 ZINC000072306734 556560243 /nfs/dbraw/zinc/56/02/43/556560243.db2.gz BAGWVXQPTDRZEY-UHFFFAOYSA-N 0 0 438.483 4.925 50 30 IJEARN N#CC1(NC(=O)CN2CCC[C@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)CCCCC1 ZINC000072308669 556565601 /nfs/dbraw/zinc/56/56/01/556565601.db2.gz KEZSWQGOBSKYFI-IBGZPJMESA-N 0 0 445.489 4.575 50 30 IJEARN CN(CCC#N)C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000016046110 556579894 /nfs/dbraw/zinc/57/98/94/556579894.db2.gz CAFCBSUDDVHYCU-UHFFFAOYSA-N 0 0 425.539 4.538 50 30 IJEARN CSc1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972566 556590948 /nfs/dbraw/zinc/59/09/48/556590948.db2.gz DJOWFOYXULTVRG-UHFFFAOYSA-N 0 0 435.597 4.774 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2CC)c(C)n1 ZINC000032972972 556591637 /nfs/dbraw/zinc/59/16/37/556591637.db2.gz QOIBIUOMXBSXQZ-UHFFFAOYSA-N 0 0 446.599 4.628 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973065 556592146 /nfs/dbraw/zinc/59/21/46/556592146.db2.gz BIHMFSXVPSZWJP-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1C ZINC000032973869 556594999 /nfs/dbraw/zinc/59/49/99/556594999.db2.gz BTLDUQWYCVLUTD-UHFFFAOYSA-N 0 0 441.938 4.578 50 30 IJEARN CCCCSc1nnc2c(n1)O[C@H](c1ccccc1C#N)N(C(C)=O)c1ccccc1-2 ZINC000032997162 556609201 /nfs/dbraw/zinc/60/92/01/556609201.db2.gz SYFRJHCCTLNIIK-JOCHJYFZSA-N 0 0 431.521 4.747 50 30 IJEARN CC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997389 556609218 /nfs/dbraw/zinc/60/92/18/556609218.db2.gz CSOZZYNWCLWJTR-QFIPXVFZSA-N 0 0 431.521 4.602 50 30 IJEARN CCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997310 556609297 /nfs/dbraw/zinc/60/92/97/556609297.db2.gz LEUDWKRTGIJYSU-QHCPKHFHSA-N 0 0 445.548 4.993 50 30 IJEARN CCOC(=O)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 ZINC000060155253 556616385 /nfs/dbraw/zinc/61/63/85/556616385.db2.gz ANJMDAJKISVFNZ-NRFANRHFSA-N 0 0 444.556 4.861 50 30 IJEARN C=C(C)COc1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)ccc1OC ZINC000409415375 556641941 /nfs/dbraw/zinc/64/19/41/556641941.db2.gz DGYJFOLUUJMSRC-UHFFFAOYSA-N 0 0 431.448 4.909 50 30 biogenic IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016805740 556643609 /nfs/dbraw/zinc/64/36/09/556643609.db2.gz ZZXAORQHQBLPGJ-OAQYLSRUSA-N 0 0 441.911 4.520 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000016953467 556650159 /nfs/dbraw/zinc/65/01/59/556650159.db2.gz HMVSBVAUVOQKQH-OAQYLSRUSA-N 0 0 436.512 4.740 50 30 IJEARN COc1cc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc(OC)c1OC ZINC000013514108 556666779 /nfs/dbraw/zinc/66/67/79/556666779.db2.gz UWHDHMQETNLAPN-UHFFFAOYSA-N 0 0 440.297 4.658 50 30 IJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002591384 556692519 /nfs/dbraw/zinc/69/25/19/556692519.db2.gz ZNKUERTVIINSQQ-UWJYYQICSA-N 0 0 427.570 4.661 50 30 IJEARN COc1ccc(/C=C\C(=O)c2ccc(N3Cc4ccc(OC)c(OC)c4C3=O)cc2)cc1 ZINC000206399854 556753462 /nfs/dbraw/zinc/75/34/62/556753462.db2.gz FMYOMTWGAPODPH-NSIKDUERSA-N 0 0 429.472 4.769 50 30 IJEARN CCCCCCCn1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21 ZINC000097954653 556850506 /nfs/dbraw/zinc/85/05/06/556850506.db2.gz YOJMMICTMQJDNM-UHFFFAOYSA-N 0 0 425.577 4.682 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770227 556912419 /nfs/dbraw/zinc/91/24/19/556912419.db2.gz ZBTFNBZUHCSGGU-DYESRHJHSA-N 0 0 429.944 4.666 50 30 biogenic IJEARN N#Cc1ccccc1Oc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cn1 ZINC000036396458 556972398 /nfs/dbraw/zinc/97/23/98/556972398.db2.gz RJALFXCZPBPLGY-UHFFFAOYSA-N 0 0 429.867 4.896 50 30 IJEARN C[C@@H](Oc1ccccc1)C(=O)N/C(=N/c1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000032943204 557017681 /nfs/dbraw/zinc/01/76/81/557017681.db2.gz LCUNBUMROCIFIB-LJQANCHMSA-N 0 0 426.520 4.571 50 30 IJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Br)c2)cc1 ZINC000046126757 557038445 /nfs/dbraw/zinc/03/84/45/557038445.db2.gz NDYHEQZHGZMAAQ-UHFFFAOYSA-N 0 0 437.341 4.805 50 30 IJEARN C=CCn1c(Sc2ncnc3sc(C)c(C)c32)nnc1[C@H]1COc2ccccc2O1 ZINC000048250636 557051561 /nfs/dbraw/zinc/05/15/61/557051561.db2.gz ITAXKHTYOKIQNC-MRXNPFEDSA-N 0 0 437.550 4.749 50 30 IJEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2OC)ccc1O ZINC000033321115 557105690 /nfs/dbraw/zinc/10/56/90/557105690.db2.gz GOQWCUPDBBHCNV-NPMXOYFQSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)cc1 ZINC000033321104 557105805 /nfs/dbraw/zinc/10/58/05/557105805.db2.gz UGXMQJVKAXFANB-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN N#Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 ZINC000014907704 557120636 /nfs/dbraw/zinc/12/06/36/557120636.db2.gz PWSWOEZNBKOFDX-UHFFFAOYSA-N 0 0 439.393 4.847 50 30 IJEARN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NNc2ccccc2)cc1 ZINC000014922556 557121330 /nfs/dbraw/zinc/12/13/30/557121330.db2.gz UXFHEDDANZZMRB-LFVJCYFKSA-N 0 0 447.472 4.962 50 30 IJEARN CCOc1cccc(/C=N/c2cccc(-c3nn4c(nnc4C(F)(F)F)s3)c2)c1O ZINC000098086966 557124189 /nfs/dbraw/zinc/12/41/89/557124189.db2.gz QGAWBIXOMNWBDM-AUEPDCJTSA-N 0 0 433.415 4.727 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000033349263 557127708 /nfs/dbraw/zinc/12/77/08/557127708.db2.gz KVVOHZCRFTYQIN-WOJGMQOQSA-N 0 0 431.872 4.736 50 30 IJEARN C[C@@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000023967843 557128415 /nfs/dbraw/zinc/12/84/15/557128415.db2.gz KMWASPVKHUHKDX-OAHLLOKOSA-N 0 0 432.574 4.829 50 30 IJEARN N#Cc1c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 ZINC000000670041 557132218 /nfs/dbraw/zinc/13/22/18/557132218.db2.gz CKIGXKFLTYFZIJ-NRFANRHFSA-N 0 0 429.545 4.998 50 30 IJEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)cc12 ZINC000011478678 557152460 /nfs/dbraw/zinc/15/24/60/557152460.db2.gz KDFQSYUMFRYSNY-AWEZNQCLSA-N 0 0 448.479 4.590 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(Cl)cc1 ZINC000009303064 557185696 /nfs/dbraw/zinc/18/56/96/557185696.db2.gz CALMRZDJWNLGAI-UHFFFAOYSA-N 0 0 429.929 4.777 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000100954741 557207008 /nfs/dbraw/zinc/20/70/08/557207008.db2.gz BPSUZESADFJBPB-OAQYLSRUSA-N 0 0 447.597 4.767 50 30 IJEARN CCOC(=O)c1c(NC(=O)CCSC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023309909 557211987 /nfs/dbraw/zinc/21/19/87/557211987.db2.gz UIOMPKOKLVZMKY-JOCHJYFZSA-N 0 0 428.579 4.567 50 30 IJEARN O=c1[nH][nH]c2c1[C@@H](c1cccc(Br)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196540 557248367 /nfs/dbraw/zinc/24/83/67/557248367.db2.gz VJQYDVSUGPYOEV-ZBEGNZNMSA-N 0 0 442.338 4.898 50 30 IJEARN CCCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21 ZINC000604405083 557248693 /nfs/dbraw/zinc/24/86/93/557248693.db2.gz VYKKHTLDJPDWKL-XMMPIXPASA-N 0 0 433.552 4.668 50 30 biogenic IJEARN C=CCOc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1OC ZINC000018201501 557251132 /nfs/dbraw/zinc/25/11/32/557251132.db2.gz CTMGXOUEADMKNZ-UHFFFAOYSA-N 0 0 442.400 4.747 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 ZINC000100822274 557276877 /nfs/dbraw/zinc/27/68/77/557276877.db2.gz ZSOVKEYNFIXWCW-VYIQYICTSA-N 0 0 446.528 4.764 50 30 IJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N/c1nc2ccccc2s1 ZINC000101427666 557283662 /nfs/dbraw/zinc/28/36/62/557283662.db2.gz MWXGZFFPHFMIFC-IWZUTMLHSA-N 0 0 438.578 4.893 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 ZINC000002861075 557306439 /nfs/dbraw/zinc/30/64/39/557306439.db2.gz UKZITZJWADHEON-UHFFFAOYSA-N 0 0 429.343 4.624 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000102170252 557314053 /nfs/dbraw/zinc/31/40/53/557314053.db2.gz XOKLDNGSCYGAGY-HOGKFDNTSA-N 0 0 448.544 4.800 50 30 IJEARN CC1(C)C[C@]2(C)CC3=C(C(=O)/C(=N/NC(=S)Nc4ccccc4)C(C)(C)C3)[C@](O)(C1)C2 ZINC000103750325 557318221 /nfs/dbraw/zinc/31/82/21/557318221.db2.gz LURVMUUMTGQCDG-QYFPGCQPSA-N 0 0 439.625 4.976 50 30 IJEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC[C@H](C)C3)C2=O)cc1Br ZINC000100152895 557337510 /nfs/dbraw/zinc/33/75/10/557337510.db2.gz CZUWYHNGYAZSMD-QOHUBZANSA-N 0 0 426.358 4.914 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102539658 557346685 /nfs/dbraw/zinc/34/66/85/557346685.db2.gz NQRSFWNHGCQANF-CIKQMSCWSA-N 0 0 443.474 4.771 50 30 IJEARN CC[NH+](CC)CCC[C@H](C)n1c(C)cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000023424654 557353405 /nfs/dbraw/zinc/35/34/05/557353405.db2.gz WUOPDFOVJKWJPZ-SFHVURJKSA-N 0 0 433.618 4.790 50 30 IJEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102616975 557359233 /nfs/dbraw/zinc/35/92/33/557359233.db2.gz WOILIWUZMYATCG-IDTYTIONSA-N 0 0 443.937 4.540 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102620163 557359662 /nfs/dbraw/zinc/35/96/62/557359662.db2.gz ACDKQLKLIDXAQU-MOBKVPTQSA-N 0 0 444.443 4.538 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 ZINC000044167575 557365281 /nfs/dbraw/zinc/36/52/81/557365281.db2.gz CSTDUPUIDRRXHJ-UHFFFAOYSA-N 0 0 448.954 4.691 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102710250 557367943 /nfs/dbraw/zinc/36/79/43/557367943.db2.gz IZQSOHCCNUMCAG-HOGKFDNTSA-N 0 0 432.476 4.741 50 30 IJEARN CCCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102732227 557371840 /nfs/dbraw/zinc/37/18/40/557371840.db2.gz VIRXOYSPEWSWES-MRJHHRETSA-N 0 0 436.439 4.537 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102719533 557375689 /nfs/dbraw/zinc/37/56/89/557375689.db2.gz JOQXVXYSLUWUFS-HOGKFDNTSA-N 0 0 446.503 4.915 50 30 IJEARN O=C1/C(=N\NC(=S)Nc2ccccc2F)c2ccccc2N1Cc1ccccc1Cl ZINC000102768675 557381306 /nfs/dbraw/zinc/38/13/06/557381306.db2.gz RGLMTYRVEDKRLY-QOMWVZHYSA-N 0 0 438.915 4.717 50 30 IJEARN COc1ccc(/C=C2/c3cc([N+](=O)[O-])cc(C#N)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100352560 557400843 /nfs/dbraw/zinc/40/08/43/557400843.db2.gz MZGIFQDMJPFZCL-FMQZQXMHSA-N 0 0 444.359 4.861 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000100439838 557403429 /nfs/dbraw/zinc/40/34/29/557403429.db2.gz FERMSYRMVBCJOY-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004906667 557403450 /nfs/dbraw/zinc/40/34/50/557403450.db2.gz NPXLUVWKJDVGOG-PTHMFHIQSA-N 0 0 425.554 4.728 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102867998 557404724 /nfs/dbraw/zinc/40/47/24/557404724.db2.gz LRPZNFFPRPXURC-JBCNATCCSA-N 0 0 437.879 4.954 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102890844 557405331 /nfs/dbraw/zinc/40/53/31/557405331.db2.gz ZAHFJAYMRVDUQM-MRJHHRETSA-N 0 0 443.927 4.585 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)c1 ZINC000102895620 557406407 /nfs/dbraw/zinc/40/64/07/557406407.db2.gz CNOTUXLAJJLDPQ-YDJIHCHBSA-N 0 0 446.484 4.833 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102877374 557406753 /nfs/dbraw/zinc/40/67/53/557406753.db2.gz UJMZVQMWOSKDJW-GHNGSUTGSA-N 0 0 440.546 4.846 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102928598 557410672 /nfs/dbraw/zinc/41/06/72/557410672.db2.gz KVEBKNMIVTVMLM-AYWGPLOBSA-N 0 0 429.472 4.547 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102930737 557412368 /nfs/dbraw/zinc/41/23/68/557412368.db2.gz KFIAOMMIUNWASG-NXLSWJSLSA-N 0 0 442.515 4.801 50 30 IJEARN CCCCOc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000033595629 557416111 /nfs/dbraw/zinc/41/61/11/557416111.db2.gz MZKRQYYRZZYHHR-JIMJEQGWSA-N 0 0 441.531 4.864 50 30 IJEARN Cc1cc(C)c(S(=O)(=O)N=C2C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 ZINC000103746473 557441284 /nfs/dbraw/zinc/44/12/84/557441284.db2.gz JCXKKAIXFTUFNN-WEMUOSSPSA-N 0 0 444.556 4.660 50 30 IJEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000103746123 557441292 /nfs/dbraw/zinc/44/12/92/557441292.db2.gz PHKMCEMLUDZSGM-SLEBQGDGSA-N 0 0 446.528 4.764 50 30 IJEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1Cl ZINC000104134037 557451145 /nfs/dbraw/zinc/45/11/45/557451145.db2.gz QKFDQSGLVSSVKL-ZDUSSCGKSA-N 0 0 426.259 4.726 50 30 IJEARN COc1cc([C@H]2c3c4nc(N)c(C#N)c(C)c4sc3NC3=C2C(=O)CCC3)ccc1O ZINC000104156087 557451349 /nfs/dbraw/zinc/45/13/49/557451349.db2.gz IGADKNPZGRASEF-QGZVFWFLSA-N 0 0 432.505 4.987 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000044859318 557538488 /nfs/dbraw/zinc/53/84/88/557538488.db2.gz CANIBTTWEMGACM-DEOSSOPVSA-N 0 0 442.519 4.783 50 30 IJEARN O=C(N/C(=N/c1ccc(Br)cc1)NCc1ccncc1)c1ccc(Cl)cc1 ZINC000045939378 557548339 /nfs/dbraw/zinc/54/83/39/557548339.db2.gz MSJBARXIAXHEOZ-UHFFFAOYSA-N 0 0 443.732 4.705 50 30 IJEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2OC)cc1 ZINC000045940671 557549035 /nfs/dbraw/zinc/54/90/35/557549035.db2.gz HRLXBNFMOXABPV-UHFFFAOYSA-N 0 0 432.524 4.667 50 30 IJEARN Cc1ccc(-c2n[nH]cc2C=Nn2c(COc3ccccc3C)nc3ccccc3c2=O)cc1 ZINC000002308813 562926945 /nfs/dbraw/zinc/92/69/45/562926945.db2.gz LMGIMVOLRHEKCU-MUFRIFMGSA-N 0 0 449.514 4.865 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1 ZINC000008451128 562949491 /nfs/dbraw/zinc/94/94/91/562949491.db2.gz ZAEIQNTXVWJMJZ-UHFFFAOYSA-N 0 0 446.557 4.782 50 30 IJEARN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1)c1ccccc1 ZINC000009272372 562968728 /nfs/dbraw/zinc/96/87/28/562968728.db2.gz HWQAPESPHLNXFR-UJXSPMJHSA-N 0 0 430.895 4.873 50 30 IJEARN C=CC[C@@H](c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1 ZINC000019851486 563023075 /nfs/dbraw/zinc/02/30/75/563023075.db2.gz IXAYVLIJFGSEAV-QFIPXVFZSA-N 0 0 431.939 4.963 50 30 IJEARN CCCOc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1 ZINC000025282386 568650494 /nfs/dbraw/zinc/65/04/94/568650494.db2.gz NFCGPWUBZNJEOS-UHFFFAOYSA-N 0 0 447.564 4.721 50 30 IJEARN CSc1nn(-c2cc(Oc3cc(C)ccc3C)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000001017664 568650976 /nfs/dbraw/zinc/65/09/76/568650976.db2.gz COVAZWPZQSGYAK-UHFFFAOYSA-N 0 0 428.521 4.914 50 30 IJEARN COc1ccc(-c2csc(NC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1OC ZINC000001052151 568654671 /nfs/dbraw/zinc/65/46/71/568654671.db2.gz MAWPGDLKZWUKFI-UHFFFAOYSA-N 0 0 432.457 4.663 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(OC)c1 ZINC000001080009 568656939 /nfs/dbraw/zinc/65/69/39/568656939.db2.gz RRQRAMVDZPPYQE-DYESRHJHSA-N 0 0 433.426 4.946 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O ZINC000034734351 568737607 /nfs/dbraw/zinc/73/76/07/568737607.db2.gz WEEJUZXQDULQGH-UHFFFAOYSA-N 0 0 428.467 4.782 50 30 IJEARN Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cccc(C#N)c3)CC1)=N2 ZINC000034813765 568738413 /nfs/dbraw/zinc/73/84/13/568738413.db2.gz AXASIAIJDYKYET-UHFFFAOYSA-N 0 0 436.515 4.817 50 30 IJEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(/C=C/C)cc2OC)CC1=O ZINC000006014697 568740096 /nfs/dbraw/zinc/74/00/96/568740096.db2.gz QOSYHYFLASJACX-BTZGUFSASA-N 0 0 431.536 4.659 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)c1C ZINC000003362385 568747153 /nfs/dbraw/zinc/74/71/53/568747153.db2.gz PHQZYPBDDAXXGH-UHFFFAOYSA-N 0 0 430.504 4.891 50 30 IJEARN COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC ZINC000218476454 568758726 /nfs/dbraw/zinc/75/87/26/568758726.db2.gz SGEJDNHFNICXHF-QHCPKHFHSA-N 0 0 449.576 4.737 50 30 IJEARN Oc1c(I)cccc1/C=N/c1ccc2oc(-c3cccnc3)nc2c1 ZINC000001424968 568793753 /nfs/dbraw/zinc/79/37/53/568793753.db2.gz UMYJLKOTMSNUPG-SSDVNMTOSA-N 0 0 441.228 4.951 50 30 IJEARN COc1ccc([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCCCC3)c(OC)c1 ZINC000015518713 568796480 /nfs/dbraw/zinc/79/64/80/568796480.db2.gz IHAZQFCTUXNKOD-FQEVSTJZSA-N 0 0 439.581 4.681 50 30 IJEARN Cc1ccc(C(=O)N=C(Nc2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000015729075 568813367 /nfs/dbraw/zinc/81/33/67/568813367.db2.gz PMJKIIPTOALABK-UHFFFAOYSA-N 0 0 444.554 4.869 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)Nc1ccc(Br)cc1-2 ZINC000009601922 568818996 /nfs/dbraw/zinc/81/89/96/568818996.db2.gz URLMVGNKUSXCOR-KRWDZBQOSA-N 0 0 442.342 4.786 50 30 IJEARN C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013739439 568824119 /nfs/dbraw/zinc/82/41/19/568824119.db2.gz UOOMFTIHUCREER-OCEACIFDSA-N 0 0 446.576 4.750 50 30 IJEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000016116146 568829199 /nfs/dbraw/zinc/82/91/99/568829199.db2.gz BBELGKOAHJITEZ-JOCHJYFZSA-N 0 0 448.910 4.550 50 30 IJEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000001059774 568832683 /nfs/dbraw/zinc/83/26/83/568832683.db2.gz HDCAAOAOQNJDBA-UHFFFAOYSA-N 0 0 426.517 4.530 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)SC1=S ZINC000001506152 568834262 /nfs/dbraw/zinc/83/42/62/568834262.db2.gz HCLQSAZWEHQDFJ-CPNJWEJPSA-N 0 0 425.531 4.610 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nnc1-c1ccc(F)cc1 ZINC000002349638 568835043 /nfs/dbraw/zinc/83/50/43/568835043.db2.gz ZPSGRWNTTCKNQI-UHFFFAOYSA-N 0 0 439.560 4.847 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000688379 568836472 /nfs/dbraw/zinc/83/64/72/568836472.db2.gz QSLYUBGFUKGBIS-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C ZINC000043199343 568843189 /nfs/dbraw/zinc/84/31/89/568843189.db2.gz NQKDIEBXYCTJLP-UCXAEWMPSA-N 0 0 434.532 4.997 50 30 IJEARN O=C1C(=NNc2ncnc3sc4c(c32)CCCC4)c2ccccc2N1Cc1ccccc1 ZINC000006143144 568845639 /nfs/dbraw/zinc/84/56/39/568845639.db2.gz XCLXMQAUMHLJPB-XAYXJRQQSA-N 0 0 439.544 4.933 50 30 IJEARN C=CCn1c(Cn2cnc3ccccc32)nnc1SCC(=O)c1ccc(Cl)s1 ZINC000019852299 568855383 /nfs/dbraw/zinc/85/53/83/568855383.db2.gz ZELLGRRPRZCXAU-UHFFFAOYSA-N 0 0 429.958 4.552 50 30 IJEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 ZINC000024613761 568860587 /nfs/dbraw/zinc/86/05/87/568860587.db2.gz OMCSFZXAGWJZHT-UHFFFAOYSA-N 0 0 442.924 4.958 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006196027 568877110 /nfs/dbraw/zinc/87/71/10/568877110.db2.gz KMUUKWBIYWOGQQ-XMMPIXPASA-N 0 0 432.520 4.706 50 30 IJEARN CCC(Cl)=NOC(NC(=O)Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F ZINC000252619857 568902668 /nfs/dbraw/zinc/90/26/68/568902668.db2.gz LTGOOLLVUVMLQE-UHFFFAOYSA-N 0 0 427.132 4.656 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1cc(F)c(F)c(F)c1)[C@@H](c1cccc(O)c1)CC(=O)O3 ZINC000253401085 568902883 /nfs/dbraw/zinc/90/28/83/568902883.db2.gz FIYBMFOOTSNOBW-XXZGICNZSA-N 0 0 438.357 4.867 50 30 IJEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000239222124 568910872 /nfs/dbraw/zinc/91/08/72/568910872.db2.gz UKHMSCAXIQKJQL-UHFFFAOYSA-N 0 0 446.532 4.712 50 30 IJEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1 ZINC000244673577 568915243 /nfs/dbraw/zinc/91/52/43/568915243.db2.gz HRXJZSXOXAXJRF-UHFFFAOYSA-N 0 0 428.688 4.984 50 30 IJEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(Cl)c(F)c2)CC1 ZINC000064473726 568930561 /nfs/dbraw/zinc/93/05/61/568930561.db2.gz BNYBAZIVUDIFLL-UHFFFAOYSA-N 0 0 426.854 4.893 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc3ccccc32)s1 ZINC000027025996 568939421 /nfs/dbraw/zinc/93/94/21/568939421.db2.gz MTCKKNUSYMIXOX-HXUWFJFHSA-N 0 0 427.485 4.783 50 30 IJEARN N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2 ZINC000010219077 569153624 /nfs/dbraw/zinc/15/36/24/569153624.db2.gz PASHBVWBPLSGEO-UHFFFAOYSA-N 0 0 436.986 4.735 50 30 IJEARN N#Cc1c(N)nc(Sc2ccc([N+](=O)[O-])cc2C=O)c(C#N)c1-c1ccc(Cl)cc1 ZINC000013574015 569155762 /nfs/dbraw/zinc/15/57/62/569155762.db2.gz VKTMWDDNSPKTBP-UHFFFAOYSA-N 0 0 435.852 4.599 50 30 IJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1C#N ZINC000014073245 569157673 /nfs/dbraw/zinc/15/76/73/569157673.db2.gz ZSOASDANCVXICF-FQEVSTJZSA-N 0 0 440.613 4.773 50 30 IJEARN C=CCc1ccc(OCCOc2c(Br)cc(C=O)cc2OCC)c(OC)c1 ZINC000002875962 569177587 /nfs/dbraw/zinc/17/75/87/569177587.db2.gz KJCLKIINBIJDGG-UHFFFAOYSA-N 0 0 435.314 4.855 50 30 IJEARN COc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000252462651 569184809 /nfs/dbraw/zinc/18/48/09/569184809.db2.gz VARMMZSQFVVUGX-NRFANRHFSA-N 0 0 431.517 4.860 50 30 IJEARN C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000002544628 569185928 /nfs/dbraw/zinc/18/59/28/569185928.db2.gz OEYYJNHFCPEPCD-UHFFFAOYSA-N 0 0 427.961 4.769 50 30 IJEARN CSc1nn(-c2cc(Oc3cc(C)cc(C(C)C)c3)nc(SC)n2)c(N)c1C#N ZINC000002182894 569190275 /nfs/dbraw/zinc/19/02/75/569190275.db2.gz DEDLNETZMQOBDC-UHFFFAOYSA-N 0 0 426.571 4.784 50 30 IJEARN CCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=Nc1ccc(OC)cc1 ZINC000252597044 569193301 /nfs/dbraw/zinc/19/33/01/569193301.db2.gz COHDXUKTNDSKID-RZZJTRJGSA-N 0 0 433.327 4.787 50 30 IJEARN COc1cccc(C=NNS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1Cl ZINC000252608664 569195349 /nfs/dbraw/zinc/19/53/49/569195349.db2.gz HMIWADGTJRWIEE-UHFFFAOYSA-N 0 0 444.940 4.548 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000252615675 569197577 /nfs/dbraw/zinc/19/75/77/569197577.db2.gz JUSSMLVVQFHWKU-KWKLDLJFSA-N 0 0 440.521 4.504 50 30 IJEARN COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252616407 569197728 /nfs/dbraw/zinc/19/77/28/569197728.db2.gz KAEHYEGDAYMTGL-NRFANRHFSA-N 0 0 431.517 4.860 50 30 IJEARN CCc1nnc(N=C(N2N=C(CC)S[C@H]2c2ccccc2O)N2CCCCC2)s1 ZINC000252618647 569198186 /nfs/dbraw/zinc/19/81/86/569198186.db2.gz LJHHEDPMWDIZNY-SFHVURJKSA-N 0 0 430.603 4.751 50 30 IJEARN CCc1nnc(N=C(N2N=C(CC)S[C@@H]2c2ccccc2O)N2CCCCC2)s1 ZINC000252618646 569198190 /nfs/dbraw/zinc/19/81/90/569198190.db2.gz LJHHEDPMWDIZNY-GOSISDBHSA-N 0 0 430.603 4.751 50 30 IJEARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252620705 569199299 /nfs/dbraw/zinc/19/92/99/569199299.db2.gz MKEOJIVWPDXRRH-AQEWOIMGSA-N 0 0 430.913 4.759 50 30 IJEARN COc1ccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002279712 569217952 /nfs/dbraw/zinc/21/79/52/569217952.db2.gz HJVDTSDMZFWMNO-UHFFFAOYSA-N 0 0 426.288 4.856 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O ZINC000002343757 569275308 /nfs/dbraw/zinc/27/53/08/569275308.db2.gz GTRWYNLHVZBXDV-LSIOVLHASA-N 0 0 425.554 4.728 50 30 IJEARN Cc1sc(NC(=O)CCSCCC(=O)Nc2sc(C)c(C)c2C#N)c(C#N)c1C ZINC000008444052 569289792 /nfs/dbraw/zinc/28/97/92/569289792.db2.gz YKCTVLLYJACIDE-UHFFFAOYSA-N 0 0 446.623 4.877 50 30 IJEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)C)cc2)c1=O ZINC000002403966 569299859 /nfs/dbraw/zinc/29/98/59/569299859.db2.gz JPEIILQSQXNQTN-JFLMPSFJSA-N 0 0 436.519 4.794 50 30 IJEARN CCCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)n2)cc1 ZINC000013108259 569310111 /nfs/dbraw/zinc/31/01/11/569310111.db2.gz IVRQCTWLCOPTAV-OAHLLOKOSA-N 0 0 434.521 4.826 50 30 IJEARN CC[C@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 ZINC000328592466 569317202 /nfs/dbraw/zinc/31/72/02/569317202.db2.gz SBOBQFWAJXRXNE-GOTSBHOMSA-N 0 0 446.503 4.702 50 30 IJEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4Cl)sc3C)cc21 ZINC000019820235 569330016 /nfs/dbraw/zinc/33/00/16/569330016.db2.gz KYRIYDZLXRBGPF-UHFFFAOYSA-N 0 0 439.924 4.936 50 30 IJEARN Cc1ccc(CNC(=O)c2ccc3nc(CC(=O)c4ccc(Cl)cc4)c(=O)[nH]c3c2)cc1 ZINC000020176992 569354575 /nfs/dbraw/zinc/35/45/75/569354575.db2.gz GDLDLFNOZFPMNO-XKZIYDEJSA-N 0 0 445.906 4.709 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000096336838 569396790 /nfs/dbraw/zinc/39/67/90/569396790.db2.gz XMBAVTARULETSF-QFIPXVFZSA-N 0 0 427.541 4.507 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000002459093 569403453 /nfs/dbraw/zinc/40/34/53/569403453.db2.gz JMYQJSLOTYTSRC-HXUWFJFHSA-N 0 0 429.900 4.679 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2OC)cc1OC ZINC000028052635 569406839 /nfs/dbraw/zinc/40/68/39/569406839.db2.gz ZUMQRARXBVIOAJ-UPCLLVRISA-N 0 0 446.503 4.967 50 30 IJEARN FC(F)([C@@]1(F)OC1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000670418712 569410814 /nfs/dbraw/zinc/41/08/14/569410814.db2.gz ZCRIRGLCDUYACV-MRVPVSSYSA-N 0 0 428.066 4.809 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C ZINC000002620519 569411112 /nfs/dbraw/zinc/41/11/12/569411112.db2.gz HNQWYSPOLJNGPD-UHFFFAOYSA-N 0 0 443.576 4.968 50 30 IJEARN Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1C ZINC000002634280 569412782 /nfs/dbraw/zinc/41/27/82/569412782.db2.gz QHICKRBFOWWBET-CYBMUJFWSA-N 0 0 437.594 4.579 50 30 IJEARN Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2n1 ZINC000002768290 569420749 /nfs/dbraw/zinc/42/07/49/569420749.db2.gz MVCMRWNDBQCTAZ-LLVKDONJSA-N 0 0 444.511 4.707 50 30 IJEARN Cc1nn(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br ZINC000002791647 569421828 /nfs/dbraw/zinc/42/18/28/569421828.db2.gz GSNDHOOAWHISHV-LBPRGKRZSA-N 0 0 435.391 4.677 50 30 IJEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(Cl)c2)C1=O ZINC000003041580 569438494 /nfs/dbraw/zinc/43/84/94/569438494.db2.gz UHHOXWHBLJGGTQ-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000003224799 569442146 /nfs/dbraw/zinc/44/21/46/569442146.db2.gz PWOUUXBSGPILSF-UHFFFAOYSA-N 0 0 444.331 4.828 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000003347674 569447199 /nfs/dbraw/zinc/44/71/99/569447199.db2.gz ZKNJWAWGIUOUKJ-UHFFFAOYSA-N 0 0 445.452 4.584 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1Cl ZINC000003349802 569447334 /nfs/dbraw/zinc/44/73/34/569447334.db2.gz BJIAUFWJZSALOY-UHFFFAOYSA-N 0 0 427.892 4.675 50 30 IJEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 ZINC000003417456 569450253 /nfs/dbraw/zinc/45/02/53/569450253.db2.gz OKJSLSCMGDGOKY-UHFFFAOYSA-N 0 0 433.364 4.846 50 30 IJEARN C=CCn1c(SCc2cc(=O)n3c4ccccc4sc3n2)nnc1-c1ccoc1C ZINC000003421735 569450481 /nfs/dbraw/zinc/45/04/81/569450481.db2.gz FOGVRFDRLUBFCB-UHFFFAOYSA-N 0 0 435.534 4.547 50 30 IJEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)c1ccccc1Br ZINC000003452149 569451654 /nfs/dbraw/zinc/45/16/54/569451654.db2.gz YVVDTXMZGPOFMF-UHFFFAOYSA-N 0 0 449.757 4.973 50 30 IJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NC(C)(C)C)ccc1Cl ZINC000003553761 569453828 /nfs/dbraw/zinc/45/38/28/569453828.db2.gz YYMUSGWTFZTVNS-UHFFFAOYSA-N 0 0 441.380 4.903 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3n2)cc1 ZINC000003629340 569455198 /nfs/dbraw/zinc/45/51/98/569455198.db2.gz WERISERAUQMURL-UHFFFAOYSA-N 0 0 437.381 4.548 50 30 IJEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21 ZINC000032070754 569459165 /nfs/dbraw/zinc/45/91/65/569459165.db2.gz NUTCPMISSPZHOZ-XMMPIXPASA-N 0 0 432.911 4.953 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1cc(Cl)ccc1C ZINC000004146004 569460475 /nfs/dbraw/zinc/46/04/75/569460475.db2.gz VLUKVVJSXRTMAR-UHFFFAOYSA-N 0 0 428.945 4.782 50 30 IJEARN N#Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)sc2c1CCCC2 ZINC000004166206 569460587 /nfs/dbraw/zinc/46/05/87/569460587.db2.gz WOFLPGNXQPIEBX-UHFFFAOYSA-N 0 0 443.528 4.667 50 30 IJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000038654454 569465798 /nfs/dbraw/zinc/46/57/98/569465798.db2.gz FYQHJVOLETVYGO-UHFFFAOYSA-N 0 0 440.425 4.860 50 30 IJEARN C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 ZINC000008916272 569485745 /nfs/dbraw/zinc/48/57/45/569485745.db2.gz YWEMTCYVNVVBOQ-UHFFFAOYSA-N 0 0 437.974 4.777 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 ZINC000008922445 569486932 /nfs/dbraw/zinc/48/69/32/569486932.db2.gz FTUNOXDCWHPKMT-UHFFFAOYSA-N 0 0 445.957 4.509 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccc(Cl)cc1 ZINC000009031583 569497149 /nfs/dbraw/zinc/49/71/49/569497149.db2.gz NIDSHNVYBZYEHR-UHFFFAOYSA-N 0 0 428.876 4.627 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000009086130 569500641 /nfs/dbraw/zinc/50/06/41/569500641.db2.gz SXWMAAGMEREZFE-HSZRJFAPSA-N 0 0 437.536 4.569 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(Cl)cc2)C1=O ZINC000009113676 569502589 /nfs/dbraw/zinc/50/25/89/569502589.db2.gz QHRWKKWMZVPWQO-WJDWOHSUSA-N 0 0 430.869 4.792 50 30 IJEARN COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)cc1 ZINC000009129997 569505886 /nfs/dbraw/zinc/50/58/86/569505886.db2.gz CZHKCKQKAUPPFV-NRFANRHFSA-N 0 0 429.516 4.860 50 30 biogenic IJEARN CCOc1ccc(NC(=O)c2ccccc2)c(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 ZINC000009192231 569510757 /nfs/dbraw/zinc/51/07/57/569510757.db2.gz IXKJOBOWPFEGDZ-UHFFFAOYSA-N 0 0 427.420 4.733 50 30 IJEARN COc1ccc(/C=N/N=C2/S[C@@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009216951 569512259 /nfs/dbraw/zinc/51/22/59/569512259.db2.gz RVQQFBBLHMORSP-BNEICHJSSA-N 0 0 447.535 4.911 50 30 IJEARN COc1ccc(/C=N/N=C2/S[C@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009216953 569512279 /nfs/dbraw/zinc/51/22/79/569512279.db2.gz RVQQFBBLHMORSP-HWRYFGFYSA-N 0 0 447.535 4.911 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009236004 569514101 /nfs/dbraw/zinc/51/41/01/569514101.db2.gz TUUZWFACTQFPRC-IBGZPJMESA-N 0 0 449.488 4.759 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009271440 569517781 /nfs/dbraw/zinc/51/77/81/569517781.db2.gz YILGMBCGONJMFE-LJQANCHMSA-N 0 0 449.488 4.759 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009271439 569517784 /nfs/dbraw/zinc/51/77/84/569517784.db2.gz YILGMBCGONJMFE-IBGZPJMESA-N 0 0 449.488 4.759 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009306116 569521265 /nfs/dbraw/zinc/52/12/65/569521265.db2.gz FPNGFMNKPJHQKS-MRXNPFEDSA-N 0 0 448.548 4.855 50 30 IJEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccccc1Cl ZINC000009339734 569523763 /nfs/dbraw/zinc/52/37/63/569523763.db2.gz OIRUULVHCBRPFM-UHFFFAOYSA-N 0 0 434.883 4.853 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009370581 569526787 /nfs/dbraw/zinc/52/67/87/569526787.db2.gz OIVJVBMOAGIRCR-OAQYLSRUSA-N 0 0 432.407 4.825 50 30 IJEARN C=CCn1c(SCc2cn3ccsc3n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009403802 569529562 /nfs/dbraw/zinc/52/95/62/569529562.db2.gz ZFVMACZXCGUWBT-LBPRGKRZSA-N 0 0 428.608 4.770 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009462217 569537226 /nfs/dbraw/zinc/53/72/26/569537226.db2.gz NVYXJAPXJANLSL-HSZRJFAPSA-N 0 0 444.487 4.662 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000009484086 569539531 /nfs/dbraw/zinc/53/95/31/569539531.db2.gz NELPFJXVZVTUII-GYCJOSAFSA-N 0 0 446.503 4.967 50 30 IJEARN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000009487503 569539752 /nfs/dbraw/zinc/53/97/52/569539752.db2.gz CXPSJBKPFWYAFY-QGZVFWFLSA-N 0 0 437.546 4.660 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000009494362 569540844 /nfs/dbraw/zinc/54/08/44/569540844.db2.gz QIAOOGSJVIGZEX-OAHLLOKOSA-N 0 0 446.370 4.597 50 30 IJEARN C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1cccnc1 ZINC000009516733 569543513 /nfs/dbraw/zinc/54/35/13/569543513.db2.gz KSHAFZCZRDSVEO-UHFFFAOYSA-N 0 0 435.553 4.698 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524334 569544473 /nfs/dbraw/zinc/54/44/73/569544473.db2.gz FNVLSKCPTADKJF-SFHVURJKSA-N 0 0 438.597 4.539 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1C#N ZINC000009575964 569548021 /nfs/dbraw/zinc/54/80/21/569548021.db2.gz QAVNLHRLQSCAHN-UHFFFAOYSA-N 0 0 449.561 4.867 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1 ZINC000009601766 569551654 /nfs/dbraw/zinc/55/16/54/569551654.db2.gz LXIRYESECUFUBD-UHFFFAOYSA-N 0 0 448.426 4.675 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731773 569564669 /nfs/dbraw/zinc/56/46/69/569564669.db2.gz JXSAGRJGJRGPAN-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN CCCCN1C(=O)C[C@@H](C(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009763279 569566621 /nfs/dbraw/zinc/56/66/21/569566621.db2.gz MYFZSCAOIFSJNI-BJJKHMRRSA-N 0 0 435.899 4.617 50 30 IJEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009866573 569572218 /nfs/dbraw/zinc/57/22/18/569572218.db2.gz JGLZVAAIZWJBHI-UHFFFAOYSA-N 0 0 437.525 4.840 50 30 IJEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 ZINC000009908308 569573205 /nfs/dbraw/zinc/57/32/05/569573205.db2.gz LHYUVRPWMPUVPW-PUHSMXRQSA-N 0 0 431.919 4.790 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 ZINC000010034838 569577410 /nfs/dbraw/zinc/57/74/10/569577410.db2.gz SHDPXOZHDPYTKY-UHFFFAOYSA-N 0 0 431.469 4.520 50 30 IJEARN Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C ZINC000010275385 569580327 /nfs/dbraw/zinc/58/03/27/569580327.db2.gz JUOBKMDGDGAULK-CJAUYULYSA-N 0 0 448.592 4.538 50 30 IJEARN C=CCN(C(=O)CCCn1cnc2c(C)cccc2c1=O)c1nc(-c2ccccc2)cs1 ZINC000010444746 569582260 /nfs/dbraw/zinc/58/22/60/569582260.db2.gz LOXKWXYIWRJMRM-UHFFFAOYSA-N 0 0 444.560 4.828 50 30 IJEARN C=CCc1cccc(/C=N/Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1O ZINC000013388219 569582841 /nfs/dbraw/zinc/58/28/41/569582841.db2.gz VCQMFORFRSOTPK-WYMPLXKRSA-N 0 0 433.489 4.805 50 30 IJEARN Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2c2ccccc12 ZINC000000628287 193862438 /nfs/dbraw/zinc/86/24/38/193862438.db2.gz XJRIUNNECCROEG-ZDUSSCGKSA-N 0 0 447.589 4.980 50 30 IJEARN N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 ZINC000000703881 132229412 /nfs/dbraw/zinc/22/94/12/132229412.db2.gz JGTKOGPGZTZRHR-UHFFFAOYSA-N 0 0 431.923 4.606 50 30 IJEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC ZINC000009295701 518322280 /nfs/dbraw/zinc/32/22/80/518322280.db2.gz TZOYGSLWTVMGGD-MOSHPQCFSA-N 0 0 427.909 4.987 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)CC ZINC000036116372 518749534 /nfs/dbraw/zinc/74/95/34/518749534.db2.gz UPFJIVQHEIQCMF-FQEVSTJZSA-N 0 0 447.000 4.639 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1)C(=O)CC ZINC000036051468 518756817 /nfs/dbraw/zinc/75/68/17/518756817.db2.gz RDQTWOGAKLFHOI-UHFFFAOYSA-N 0 0 436.943 4.864 50 30 IJEARN C=CCN(CC=C)C(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1OC ZINC000012446504 518769054 /nfs/dbraw/zinc/76/90/54/518769054.db2.gz DMFYVXGFZGVRRE-UHFFFAOYSA-N 0 0 435.549 4.988 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C ZINC000012982440 518780196 /nfs/dbraw/zinc/78/01/96/518780196.db2.gz LNCUPTSFAPDMNQ-UHFFFAOYSA-N 0 0 441.018 4.569 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc2ccccc2c1 ZINC000013607921 518798109 /nfs/dbraw/zinc/79/81/09/518798109.db2.gz BMJBUPFVUCXWOF-UHFFFAOYSA-N 0 0 429.476 4.735 50 30 IJEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S ZINC000012343662 518832176 /nfs/dbraw/zinc/83/21/76/518832176.db2.gz JFJCYZCYENURRX-WOJGMQOQSA-N 0 0 430.482 4.700 50 30 IJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCc2ccc(F)cc2)c1 ZINC000037600368 518903030 /nfs/dbraw/zinc/90/30/30/518903030.db2.gz RBQURRUJMQUTAH-UHFFFAOYSA-N 0 0 449.501 4.726 50 30 IJEARN C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OCCCC)cc3)on2)nc1C ZINC000046086761 518979422 /nfs/dbraw/zinc/97/94/22/518979422.db2.gz KOTFWLJCUUPNKQ-UHFFFAOYSA-N 0 0 441.509 4.881 50 30 IJEARN C=CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC ZINC000009262163 519001166 /nfs/dbraw/zinc/00/11/66/519001166.db2.gz RETQZWIWYPOBOM-HZHRSRAPSA-N 0 0 431.330 4.610 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009187253 519060041 /nfs/dbraw/zinc/06/00/41/519060041.db2.gz VYZARJIHKXJGII-OAQYLSRUSA-N 0 0 432.407 4.543 50 30 IJEARN C=CCc1cccc2cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(=O)oc21 ZINC000001424358 519143997 /nfs/dbraw/zinc/14/39/97/519143997.db2.gz VRJPJKWDYIMNBS-UHFFFAOYSA-N 0 0 443.330 4.791 50 30 IJEARN C=CCn1c(=O)c(CCC(=O)Nc2cccc(Cl)c2)nc2cc(C(F)(F)F)ccc21 ZINC000013593255 519152281 /nfs/dbraw/zinc/15/22/81/519152281.db2.gz OFUIQQIUZLTLPR-UHFFFAOYSA-N 0 0 435.833 4.826 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccccc1F ZINC000012409945 519167068 /nfs/dbraw/zinc/16/70/68/519167068.db2.gz MFQRSQSVVBRUKF-UHFFFAOYSA-N 0 0 430.476 4.654 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F ZINC000002624485 519212851 /nfs/dbraw/zinc/21/28/51/519212851.db2.gz KGBILKKIKADMND-UHFFFAOYSA-N 0 0 427.892 4.526 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000001236812 519220404 /nfs/dbraw/zinc/22/04/04/519220404.db2.gz QKWPEAWLFYXLIM-UHFFFAOYSA-N 0 0 425.579 4.562 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000020503198 519877367 /nfs/dbraw/zinc/87/73/67/519877367.db2.gz NBDRVFAUEDNOIU-AREMUKBSSA-N 0 0 447.579 4.838 50 30 IJEARN CCCCCCCCOC(=O)C1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1 ZINC000102939492 520039783 /nfs/dbraw/zinc/03/97/83/520039783.db2.gz FSLFNAICJFEYLF-UHFFFAOYSA-N 0 0 439.603 4.717 50 30 IJEARN CC/N=C1/S/C(=C/c2ccc(OCCOc3ccccc3)c(OCC)c2)C(=O)N1CC ZINC000033671818 520204443 /nfs/dbraw/zinc/20/44/43/520204443.db2.gz JIMMDGAROLUHEK-FTNPDODUSA-N 0 0 440.565 4.855 50 30 IJEARN CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(O)=Cc1coc2cc(C)c(C)cc12 ZINC000012546845 520506632 /nfs/dbraw/zinc/50/66/32/520506632.db2.gz JBQPBONNYBUZOU-UHFFFAOYSA-N 0 0 431.492 4.892 50 30 IJEARN CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC ZINC000012466735 520591452 /nfs/dbraw/zinc/59/14/52/520591452.db2.gz YKEDVPVEAXUORW-WJDWOHSUSA-N 0 0 433.327 4.748 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002055462 520701161 /nfs/dbraw/zinc/70/11/61/520701161.db2.gz RFTNUHPQKQAVIW-HXUWFJFHSA-N 0 0 448.357 4.769 50 30 IJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000008415387 520805798 /nfs/dbraw/zinc/80/57/98/520805798.db2.gz VNBWKLGUGDUZCM-HSZRJFAPSA-N 0 0 437.490 4.637 50 30 IJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314573 520819933 /nfs/dbraw/zinc/81/99/33/520819933.db2.gz RLXRHIKCZVKGSF-QHCPKHFHSA-N 0 0 437.536 4.895 50 30 IJEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019771117 520822882 /nfs/dbraw/zinc/82/28/82/520822882.db2.gz RHBLPISLRSGVMX-XMMPIXPASA-N 0 0 431.532 4.782 50 30 IJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(N)OC2=C1C(=O)CCC2 ZINC000017143862 520917381 /nfs/dbraw/zinc/91/73/81/520917381.db2.gz FKGBNYJTYPAHNM-QHCPKHFHSA-N 0 0 447.531 4.900 50 30 IJEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000002244988 521047791 /nfs/dbraw/zinc/04/77/91/521047791.db2.gz VJLLWPJRQNEQJA-HXUWFJFHSA-N 0 0 440.956 4.558 50 30 IJEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000013423994 521109846 /nfs/dbraw/zinc/10/98/46/521109846.db2.gz WJRHRLXBBMSZJL-GOTYSUTNSA-N 0 0 431.945 4.719 50 30 IJEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)c1 ZINC000012628112 521393881 /nfs/dbraw/zinc/39/38/81/521393881.db2.gz IPAATWPIPFTWBW-YQMDHOPXSA-N 0 0 431.945 4.719 50 30 IJEARN CCOc1ccccc1N1C(=O)C(=O)C(=C(O)C2CC2)[C@@H]1c1ccc(Br)cc1 ZINC000058306444 521514980 /nfs/dbraw/zinc/51/49/80/521514980.db2.gz ILHMMYPDGWVBPU-IBGZPJMESA-N 0 0 442.309 4.727 50 30 IJEARN CCC(CC)CN(CCC#N)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000078757382 521522106 /nfs/dbraw/zinc/52/21/06/521522106.db2.gz CNCBSMOURPJQAV-UHFFFAOYSA-N 0 0 447.988 4.933 50 30 IJEARN COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)ccc1OCc1ccc(Cl)cc1 ZINC000013069718 521940663 /nfs/dbraw/zinc/94/06/63/521940663.db2.gz MZQZSOHFCXKUHH-YRNVUSSQSA-N 0 0 446.894 4.799 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3ccccc3C(F)(F)F)NC2=O)cc(OC)c1OC ZINC000002429034 521971246 /nfs/dbraw/zinc/97/12/46/521971246.db2.gz XQOSNPHOADXSAE-YBEGLDIGSA-N 0 0 438.427 4.623 50 30 IJEARN COc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000097992972 521982600 /nfs/dbraw/zinc/98/26/00/521982600.db2.gz SLBIPYHPHKORSW-QPEQYQDCSA-N 0 0 433.485 4.539 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000013882321 522877503 /nfs/dbraw/zinc/87/75/03/522877503.db2.gz QAHHOYDDXXGFCG-RUZDIDTESA-N 0 0 447.531 4.724 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000001201269 522881536 /nfs/dbraw/zinc/88/15/36/522881536.db2.gz SHWVRBBIWSTVKO-SBUREZEXSA-N 0 0 437.923 4.883 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000707935 522883004 /nfs/dbraw/zinc/88/30/04/522883004.db2.gz VZDBMFDIVHQSSH-WAIKUNEKSA-N 0 0 437.923 4.883 50 30 IJEARN COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1 ZINC000012419498 522926890 /nfs/dbraw/zinc/92/68/90/522926890.db2.gz SIDVVSVYIRWELL-FQEVSTJZSA-N 0 0 440.451 4.638 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019760780 522954448 /nfs/dbraw/zinc/95/44/48/522954448.db2.gz BWRAWXJUGZENEW-DFBJGRDBSA-N 0 0 447.531 4.714 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009271914 523278089 /nfs/dbraw/zinc/27/80/89/523278089.db2.gz CXICCIOSKHXJLV-LJQANCHMSA-N 0 0 434.319 4.917 50 30 IJEARN CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182665 523307963 /nfs/dbraw/zinc/30/79/63/523307963.db2.gz XBBIHEASZAOLOL-RMORIDSASA-N 0 0 435.476 4.616 50 30 IJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000013514612 523607149 /nfs/dbraw/zinc/60/71/49/523607149.db2.gz KPZOAJUWXMGKFU-JOHJSAGNSA-N 0 0 446.370 4.702 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(F)c(F)c2)Nc2ccc(C)cc2)c1C ZINC000032971998 523639116 /nfs/dbraw/zinc/63/91/16/523639116.db2.gz FGRNHGHZWUPHMY-UHFFFAOYSA-N 0 0 425.483 4.505 50 30 IJEARN CN(/N=C/c1c(F)cccc1Cl)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000020615626 523770430 /nfs/dbraw/zinc/77/04/30/523770430.db2.gz FYWJKMCPTFNWLI-KTZMUZOWSA-N 0 0 443.668 4.941 50 30 IJEARN CCc1ccc(OCc2nnc(Sc3ncccc3C#N)n2Cc2ccccc2)cc1 ZINC000012755588 524007888 /nfs/dbraw/zinc/00/78/88/524007888.db2.gz VQJCORFMVLXGER-UHFFFAOYSA-N 0 0 427.533 4.886 50 30 IJEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)c1 ZINC000020134239 524464409 /nfs/dbraw/zinc/46/44/09/524464409.db2.gz NSHVIPONEOGEHQ-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN COc1ccccc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576114 524621298 /nfs/dbraw/zinc/62/12/98/524621298.db2.gz CHXQAWDNWJQHRX-SECBINFHSA-N 0 0 435.189 4.669 50 30 IJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)c1 ZINC000003041781 524665860 /nfs/dbraw/zinc/66/58/60/524665860.db2.gz ZCTYJFMXKJXLQT-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)c1 ZINC000013519266 524892400 /nfs/dbraw/zinc/89/24/00/524892400.db2.gz BNNFBBSSIGLSBF-SUMWQHHRSA-N 0 0 445.437 4.727 50 30 IJEARN Cc1cccc2sc(NC(=O)C(F)(F)[C@]3(F)OC(F)(F)C(F)(F)C3(F)F)nc21 ZINC000002296794 524998705 /nfs/dbraw/zinc/99/87/05/524998705.db2.gz DTOKUDAHWGJELQ-ZDUSSCGKSA-N 0 0 438.271 4.738 50 30 IJEARN Cc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943041 525219292 /nfs/dbraw/zinc/21/92/92/525219292.db2.gz RXGICNGWXKXDDV-UHFFFAOYSA-N 0 0 439.563 4.983 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874088 525227576 /nfs/dbraw/zinc/22/75/76/525227576.db2.gz ZGOLPPGFDDOCJX-JOCHJYFZSA-N 0 0 448.910 4.819 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000021660440 525234732 /nfs/dbraw/zinc/23/47/32/525234732.db2.gz FDZDZKXLGGKUBH-HJPURHCSSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1[nH]c(C#N)c(C)c1C=C1OC(=O)c2c1cc(C)nc2SCC(=O)c1ccccc1 ZINC000012446958 525403718 /nfs/dbraw/zinc/40/37/18/525403718.db2.gz DKPVJPAJLUIXJQ-FBHDLOMBSA-N 0 0 429.501 4.850 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)c(OC)c1 ZINC000021660492 525437795 /nfs/dbraw/zinc/43/77/95/525437795.db2.gz HBRQNPVFCOIJLO-CMJOXMDJSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c(C)n2C1CC1 ZINC000012539637 525602759 /nfs/dbraw/zinc/60/27/59/525602759.db2.gz HYENPNOZWXLLTB-UHFFFAOYSA-N 0 0 437.883 4.614 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102592963 525786639 /nfs/dbraw/zinc/78/66/39/525786639.db2.gz GPMBIALFYZEGMB-FIMCBBJJSA-N 0 0 429.472 4.533 50 30 IJEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 ZINC000012418576 525958386 /nfs/dbraw/zinc/95/83/86/525958386.db2.gz ZIDNMYXBVSZOEV-ZHACJKMWSA-N 0 0 432.911 4.641 50 30 IJEARN S=C1N=NC(c2ccco2)N1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000020617899 526390256 /nfs/dbraw/zinc/39/02/56/526390256.db2.gz GOMLIUDEJIUTAL-KEBDBYFISA-N 0 0 445.298 4.644 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(Nc2ccccc2F)s1)c1ccc(F)cc1 ZINC000010316238 526452442 /nfs/dbraw/zinc/45/24/42/526452442.db2.gz PHBRTKHJHDBRJN-UHFFFAOYSA-N 0 0 431.493 4.599 50 30 IJEARN N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(Cl)cc1)CC2 ZINC000012693864 526462365 /nfs/dbraw/zinc/46/23/65/526462365.db2.gz BKMQTDBNTOWLLL-SAPNQHFASA-N 0 0 445.906 4.562 50 30 IJEARN N#CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 ZINC000020827697 526478989 /nfs/dbraw/zinc/47/89/89/526478989.db2.gz LLNBDJXAVBWGEV-UHFFFAOYSA-N 0 0 444.585 4.621 50 30 IJEARN N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4F)cc3)C2=O)c1 ZINC000034734290 526703600 /nfs/dbraw/zinc/70/36/00/526703600.db2.gz VWWWOUSUTIBREJ-UHFFFAOYSA-N 0 0 428.467 4.782 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009272855 526834127 /nfs/dbraw/zinc/83/41/27/526834127.db2.gz IZVBEKULCQVTLA-SJKOYZFVSA-N 0 0 438.332 4.812 50 30 IJEARN Clc1ccc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)c(Cl)c1 ZINC000020615577 526940367 /nfs/dbraw/zinc/94/03/67/526940367.db2.gz JUYOEGPECWGAAD-IWIPYMOSSA-N 0 0 440.323 4.565 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc(Br)c3)C12 ZINC000018197390 527023904 /nfs/dbraw/zinc/02/39/04/527023904.db2.gz SMVIZPHPFXYLIN-KPZWWZAWSA-N 0 0 427.327 4.518 50 30 IJEARN O=C1C[C@H](c2ccccc2OCc2ccccc2F)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000020739133 527033154 /nfs/dbraw/zinc/03/31/54/527033154.db2.gz UVMWVUOVLGSCLB-LJQANCHMSA-N 0 0 428.415 4.769 50 30 IJEARN O=C(Nc1ccc(Cl)cn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000008427037 527188073 /nfs/dbraw/zinc/18/80/73/527188073.db2.gz SOZTVOWJWJVZPW-UHFFFAOYSA-N 0 0 436.608 4.572 50 30 IJEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1Cl ZINC000064874103 527205307 /nfs/dbraw/zinc/20/53/07/527205307.db2.gz SPEVFSKIKWLBEB-NRFANRHFSA-N 0 0 436.874 4.950 50 30 IJEARN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c(Cl)c1 ZINC000100971991 527341398 /nfs/dbraw/zinc/34/13/98/527341398.db2.gz FCAHNNCHCVAMLS-DJKKODMXSA-N 0 0 431.748 4.771 50 30 IJEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1cccc(N2CCOC2=O)c1 ZINC000048353697 527529046 /nfs/dbraw/zinc/52/90/46/527529046.db2.gz FXUNABIAHLITNQ-MDZDMXLPSA-N 0 0 425.847 4.826 50 30 IJEARN O=C(Nc1cccc2ccccc21)C1=C2NCCCN2[C@@H](c2ccc(Cl)cc2)CC1=O ZINC000000642868 555519019 /nfs/dbraw/zinc/51/90/19/555519019.db2.gz HQUAINVIWNJJDE-OAQYLSRUSA-N 0 0 431.923 4.653 50 30 IJEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000000658044 555525836 /nfs/dbraw/zinc/52/58/36/555525836.db2.gz JDSAHKNGBUNAEI-ZVHZXABRSA-N 0 0 444.940 4.548 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001073321 555622171 /nfs/dbraw/zinc/62/21/71/555622171.db2.gz CXSFVGBSEYONIX-YCRPNKLZSA-N 0 0 438.505 4.581 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001446542 555699276 /nfs/dbraw/zinc/69/92/76/555699276.db2.gz LFLTYLJTHGYFMK-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001476184 555701462 /nfs/dbraw/zinc/70/14/62/555701462.db2.gz PDXXJQQKWKRSFP-JLCFBVMHSA-N 0 0 447.934 4.805 50 30 biogenic IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000001476183 555701530 /nfs/dbraw/zinc/70/15/30/555701530.db2.gz PDXXJQQKWKRSFP-PEBXRYMYSA-N 0 0 447.934 4.805 50 30 biogenic IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 ZINC000001501952 555702194 /nfs/dbraw/zinc/70/21/94/555702194.db2.gz MHLQEKUNWVJTTL-NFJKTXFASA-N 0 0 448.305 4.743 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058800 555731437 /nfs/dbraw/zinc/73/14/37/555731437.db2.gz MIHYTYDTBCYMMT-NRFANRHFSA-N 0 0 431.916 4.770 50 30 IJEARN COc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2ccc(Cl)cc2Cl)c1 ZINC000002227308 555759864 /nfs/dbraw/zinc/75/98/64/555759864.db2.gz AGWLOORFKURZNX-UHFFFAOYSA-N 0 0 444.322 4.938 50 30 IJEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002542966 555786734 /nfs/dbraw/zinc/78/67/34/555786734.db2.gz WRPVXURQAOJYQH-NBKMAVCRSA-N 0 0 431.517 4.635 50 30 IJEARN CC(C)Oc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1 ZINC000002669015 555796835 /nfs/dbraw/zinc/79/68/35/555796835.db2.gz FEGNNONSLMMUCG-TVSCDJBNSA-N 0 0 436.364 4.945 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000002775427 555817752 /nfs/dbraw/zinc/81/77/52/555817752.db2.gz DCEFAZUNPCNEBW-SFHVURJKSA-N 0 0 438.351 4.787 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002792818 555821668 /nfs/dbraw/zinc/82/16/68/555821668.db2.gz PLDDISPXAIJEIL-IVZQSRNASA-N 0 0 443.590 4.751 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002926658 555863762 /nfs/dbraw/zinc/86/37/62/555863762.db2.gz GNBKZYAHUKYSDK-DFBJGRDBSA-N 0 0 449.522 4.767 50 30 IJEARN CC(C)(C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 ZINC000002960889 555867589 /nfs/dbraw/zinc/86/75/89/555867589.db2.gz JXEVERHFZSXBLN-DHRITJCHSA-N 0 0 443.345 4.678 50 30 IJEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004174054 555972637 /nfs/dbraw/zinc/97/26/37/555972637.db2.gz FLNAMYHKTBZTKU-KHUIZHDGSA-N 0 0 446.488 4.760 50 30 IJEARN Cn1ncc(/N=C/c2ccc(COc3ccc(Cl)cc3)o2)c1C(=O)NCc1ccco1 ZINC000002798223 556141834 /nfs/dbraw/zinc/14/18/34/556141834.db2.gz ZAEVFYAXOOXJOT-WYMPLXKRSA-N 0 0 438.871 4.519 50 30 IJEARN Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002781015 556141860 /nfs/dbraw/zinc/14/18/60/556141860.db2.gz LSYQZOLTECDLJP-BYPYZUCNSA-N 0 0 448.136 4.787 50 30 IJEARN CCOc1ccsc1C(=O)ONC(=N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008618114 556192869 /nfs/dbraw/zinc/19/28/69/556192869.db2.gz NOXKTQPMTIFEIE-UHFFFAOYSA-N 0 0 426.338 4.662 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 ZINC000008775553 556214013 /nfs/dbraw/zinc/21/40/13/556214013.db2.gz GWOPOSWMHUUUJM-QHCPKHFHSA-N 0 0 426.472 4.890 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009009502 556240540 /nfs/dbraw/zinc/24/05/40/556240540.db2.gz XBZQAUFNEOGNES-QHCPKHFHSA-N 0 0 446.478 4.786 50 30 IJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 ZINC000009014308 556241168 /nfs/dbraw/zinc/24/11/68/556241168.db2.gz OHYNXHHHYRMDMN-VXLYETTFSA-N 0 0 431.202 4.972 50 30 IJEARN C[C@H](ON=C(N)c1cccnc1Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000097571319 556261107 /nfs/dbraw/zinc/26/11/07/556261107.db2.gz AFLGTEBXYDODDU-AWEZNQCLSA-N 0 0 444.413 4.557 50 30 IJEARN O=C1C[C@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000009242686 556266693 /nfs/dbraw/zinc/26/66/93/556266693.db2.gz WSVBWDUDCKPECK-XLFHBGCDSA-N 0 0 436.340 4.584 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009272261 556271481 /nfs/dbraw/zinc/27/14/81/556271481.db2.gz JPXHDCYHPVTMCZ-DEOSSOPVSA-N 0 0 443.499 4.791 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009353843 556284760 /nfs/dbraw/zinc/28/47/60/556284760.db2.gz LQVKOKGJLPCSSW-HSZRJFAPSA-N 0 0 446.478 4.788 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)c1 ZINC000009559985 556299144 /nfs/dbraw/zinc/29/91/44/556299144.db2.gz SOUSILJDXCIZMZ-DOMZBBRYSA-N 0 0 429.875 4.501 50 30 IJEARN COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)ccc1OCc1ccccc1 ZINC000013895645 556328856 /nfs/dbraw/zinc/32/88/56/556328856.db2.gz JNRXJPOTHGUAMY-USHMODERSA-N 0 0 429.564 4.734 50 30 IJEARN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccccc2)N1c1ccccc1 ZINC000011690444 556346467 /nfs/dbraw/zinc/34/64/67/556346467.db2.gz NFKSFHCOWVWCPA-NARKXODRSA-N 0 0 430.489 4.676 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000014245097 556404740 /nfs/dbraw/zinc/40/47/40/556404740.db2.gz YWNMQEOKNBVFKW-QLXKLKPCSA-N 0 0 435.568 4.597 50 30 IJEARN CCCCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032828755 556413352 /nfs/dbraw/zinc/41/33/52/556413352.db2.gz IBEWAPORVPNAME-HXUWFJFHSA-N 0 0 426.517 4.800 50 30 IJEARN Cc1ccc(NC(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 ZINC000014671514 556431387 /nfs/dbraw/zinc/43/13/87/556431387.db2.gz ZZLUVVSNZXEVIJ-UHFFFAOYSA-N 0 0 441.539 4.715 50 30 IJEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccccc1F ZINC000030902176 556515024 /nfs/dbraw/zinc/51/50/24/556515024.db2.gz YTFFQDNRBQCTBB-MUXKCCDJSA-N 0 0 448.498 4.971 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccccc2OC)c1C ZINC000032972040 556589819 /nfs/dbraw/zinc/58/98/19/556589819.db2.gz IBCPEUCDWREVSJ-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(Cl)c2)c1C ZINC000032973296 556593704 /nfs/dbraw/zinc/59/37/04/556593704.db2.gz KLUWHGNSWXHGEF-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(F)c2)c1C ZINC000032973404 556594155 /nfs/dbraw/zinc/59/41/55/556594155.db2.gz BRBRRMUCDHOOFN-UHFFFAOYSA-N 0 0 441.938 4.753 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(C)cc1C ZINC000032973563 556594381 /nfs/dbraw/zinc/59/43/81/556594381.db2.gz DFKKYZPAYUBFBA-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cc(C)ccc1C ZINC000032973582 556594569 /nfs/dbraw/zinc/59/45/69/556594569.db2.gz LDRAETXANBVQOY-UHFFFAOYSA-N 0 0 435.547 4.542 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(F)c2)cc1 ZINC000016732554 556631880 /nfs/dbraw/zinc/63/18/80/556631880.db2.gz PMKMAKKMIRWWRO-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000016734390 556632880 /nfs/dbraw/zinc/63/28/80/556632880.db2.gz SSRKXAOGMXSOEG-QHCPKHFHSA-N 0 0 445.471 4.632 50 30 IJEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189581 556672302 /nfs/dbraw/zinc/67/23/02/556672302.db2.gz YOXHJTJIPFFHHS-IBGZPJMESA-N 0 0 433.508 4.766 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000019138037 556706456 /nfs/dbraw/zinc/70/64/56/556706456.db2.gz VEDVEKFPKZGQRZ-NRFANRHFSA-N 0 0 435.911 4.514 50 30 IJEARN COc1ccc2cc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)c(Cl)nc2c1 ZINC000011122309 556710211 /nfs/dbraw/zinc/71/02/11/556710211.db2.gz HWROWWAECUBFJD-XBXARRHUSA-N 0 0 438.867 4.564 50 30 IJEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000019312380 556735317 /nfs/dbraw/zinc/73/53/17/556735317.db2.gz SEEPZVVDXUDPJC-UHFFFAOYSA-N 0 0 439.552 4.686 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770229 556912507 /nfs/dbraw/zinc/91/25/07/556912507.db2.gz ZBTFNBZUHCSGGU-UTKZUKDTSA-N 0 0 429.944 4.666 50 30 biogenic IJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)cc1 ZINC000046125400 557037853 /nfs/dbraw/zinc/03/78/53/557037853.db2.gz FTESUJOATUNXCV-UHFFFAOYSA-N 0 0 437.341 4.805 50 30 IJEARN COc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccn1 ZINC000046126042 557038160 /nfs/dbraw/zinc/03/81/60/557038160.db2.gz QYIYHDLLLQULOT-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN COc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCc2cccnc2)c1 ZINC000046127295 557038784 /nfs/dbraw/zinc/03/87/84/557038784.db2.gz YUDCHEBXIWQXFG-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(C)C)c2)c1 ZINC000046128761 557039376 /nfs/dbraw/zinc/03/93/76/557039376.db2.gz JLVXFRPCWFMASO-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OC(=O)c1ccccc1 ZINC000033286258 557063914 /nfs/dbraw/zinc/06/39/14/557063914.db2.gz JIFSMMBYEDZMGY-QNGOZBTKSA-N 0 0 430.485 4.806 50 30 IJEARN COc1ccc(-c2nnc(COc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)o2)cc1 ZINC000033308330 557088517 /nfs/dbraw/zinc/08/85/17/557088517.db2.gz ATORPZRWQVDVOL-UHFFFAOYSA-N 0 0 444.422 4.587 50 30 IJEARN CCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S ZINC000023408660 557090966 /nfs/dbraw/zinc/09/09/66/557090966.db2.gz FWDWTPFVOVIHKH-UHFFFAOYSA-N 0 0 426.977 4.913 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(O)c2)cc1OC ZINC000033324906 557106970 /nfs/dbraw/zinc/10/69/70/557106970.db2.gz GLYPQCYTOJRGJD-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000002668143 557120005 /nfs/dbraw/zinc/12/00/05/557120005.db2.gz MXPWAQQJEGTUKK-ZCXUNETKSA-N 0 0 426.950 4.644 50 30 IJEARN CSc1nn(-c2cc(Oc3ccc(Cl)cc3)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000000644453 557124151 /nfs/dbraw/zinc/12/41/51/557124151.db2.gz YOMNYXAPZHEBBR-UHFFFAOYSA-N 0 0 434.912 4.951 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc(O)c2)c1 ZINC000000702442 557138015 /nfs/dbraw/zinc/13/80/15/557138015.db2.gz QKNRZQAHHNEWLI-XMMPIXPASA-N 0 0 427.500 4.830 50 30 IJEARN Cc1c(C#N)c(NC(=O)c2ccc(Br)cc2)sc1C(=O)N1CCCCC1 ZINC000000706320 557140245 /nfs/dbraw/zinc/14/02/45/557140245.db2.gz AOXOTCDFVUANSQ-UHFFFAOYSA-N 0 0 432.343 4.569 50 30 IJEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2ccccc2o1 ZINC000009327735 557186733 /nfs/dbraw/zinc/18/67/33/557186733.db2.gz SXESGQUCNGGSQP-UHFFFAOYSA-N 0 0 430.533 4.554 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000100914347 557200028 /nfs/dbraw/zinc/20/00/28/557200028.db2.gz BIOYSYONEDKMJZ-NFPSEPLVSA-N 0 0 445.519 4.668 50 30 IJEARN CCCCCCCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000097956781 557230567 /nfs/dbraw/zinc/23/05/67/557230567.db2.gz KXQMYQKCQBPRNA-UHFFFAOYSA-N 0 0 434.993 4.730 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Cl)c2)cc1F ZINC000026459046 557241541 /nfs/dbraw/zinc/24/15/41/557241541.db2.gz QKXLHFHDXHWXBX-FQEVSTJZSA-N 0 0 441.842 4.859 50 30 IJEARN Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122308 557260707 /nfs/dbraw/zinc/26/07/07/557260707.db2.gz POZFDYBFLZMKMG-MHWRWJLKSA-N 0 0 427.327 4.589 50 30 IJEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000100822215 557276963 /nfs/dbraw/zinc/27/69/63/557276963.db2.gz SQLGCWLLNKLSNL-VYIQYICTSA-N 0 0 446.528 4.682 50 30 IJEARN C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)CSc1ccc2nnc(-c3cccnc3)n2n1 ZINC000014974418 557282118 /nfs/dbraw/zinc/28/21/18/557282118.db2.gz OSIRGIGTCUUXJJ-PMACEKPBSA-N 0 0 448.596 4.570 50 30 IJEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 ZINC000014022902 557282718 /nfs/dbraw/zinc/28/27/18/557282718.db2.gz AZUKPOZVWHWHJV-HXUWFJFHSA-N 0 0 440.425 4.718 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000101502769 557289882 /nfs/dbraw/zinc/28/98/82/557289882.db2.gz DRBZEHFNSPQADE-AYWGPLOBSA-N 0 0 426.472 4.580 50 30 IJEARN Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)s1 ZINC000102060076 557309196 /nfs/dbraw/zinc/30/91/96/557309196.db2.gz LJFVPQXESLRNEJ-UHFFFAOYSA-N 0 0 442.225 4.832 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 ZINC000002874110 557312527 /nfs/dbraw/zinc/31/25/27/557312527.db2.gz VDIVWOJRGZTCSM-SFHVURJKSA-N 0 0 428.901 4.687 50 30 IJEARN Cc1sc2nc(CSCC(=O)C=C3N(C)c4ccccc4C3(C)C)[nH]c(=O)c2c1C ZINC000032691270 557313647 /nfs/dbraw/zinc/31/36/47/557313647.db2.gz LPDURDQIOLBYID-ZDLGFXPLSA-N 0 0 439.606 4.715 50 30 IJEARN N#Cc1ccc(OC[C@H](O)CSc2ncnc3scc(-c4ccc(F)cc4)c32)cc1 ZINC000014200907 557316422 /nfs/dbraw/zinc/31/64/22/557316422.db2.gz JMQYTPVJXYUWIY-KRWDZBQOSA-N 0 0 437.521 4.901 50 30 IJEARN CN(C)c1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)c1 ZINC000032943462 557317851 /nfs/dbraw/zinc/31/78/51/557317851.db2.gz TVLCKLJIMDZNIE-UHFFFAOYSA-N 0 0 443.526 4.814 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(C)cc2C)c1C ZINC000032972248 557319720 /nfs/dbraw/zinc/31/97/20/557319720.db2.gz UDEHTWLYFJATLV-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102438528 557322971 /nfs/dbraw/zinc/32/29/71/557322971.db2.gz UTDNJHHTRUEHIJ-MOBKVPTQSA-N 0 0 448.906 4.756 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)cc1OC ZINC000033321212 557332793 /nfs/dbraw/zinc/33/27/93/557332793.db2.gz HAXQYPBSXHWOJQ-CMJOXMDJSA-N 0 0 432.476 4.664 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000033562138 557338673 /nfs/dbraw/zinc/33/86/73/557338673.db2.gz FZEDQJYJIWCREK-DZRHBTRISA-N 0 0 425.554 4.728 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102505009 557339640 /nfs/dbraw/zinc/33/96/40/557339640.db2.gz ATSIYHMOLFCLTI-JBCNATCCSA-N 0 0 432.407 4.669 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102506125 557339784 /nfs/dbraw/zinc/33/97/84/557339784.db2.gz LDQFAHIFZOKZJH-ZHHPLPSFSA-N 0 0 428.488 4.805 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102540345 557347963 /nfs/dbraw/zinc/34/79/63/557347963.db2.gz YYBVXZPROMUFEI-LIBXPZIFSA-N 0 0 449.547 4.593 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000102600991 557357858 /nfs/dbraw/zinc/35/78/58/557357858.db2.gz DHUIWXSOQHLXHC-AYWGPLOBSA-N 0 0 429.472 4.639 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102701727 557365770 /nfs/dbraw/zinc/36/57/70/557365770.db2.gz XVQVRCRYVODVRV-AYWGPLOBSA-N 0 0 444.487 4.504 50 30 IJEARN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102678748 557368308 /nfs/dbraw/zinc/36/83/08/557368308.db2.gz WOHLZVRUMHOYLT-HVESIFNPSA-N 0 0 437.546 4.503 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735376 557372943 /nfs/dbraw/zinc/37/29/43/557372943.db2.gz STAWKSGLCMVKCJ-CIKQMSCWSA-N 0 0 443.474 4.771 50 30 IJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002591385 557375914 /nfs/dbraw/zinc/37/59/14/557375914.db2.gz ZNKUERTVIINSQQ-LAUBAEHRSA-N 0 0 427.570 4.661 50 30 IJEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000100297663 557398585 /nfs/dbraw/zinc/39/85/85/557398585.db2.gz LHWQRKLSVSLESV-CVJKAFSHSA-N 0 0 441.483 4.892 50 30 IJEARN COc1ccc(-c2nc(NC(=O)/C=C\c3ccc(OCC#N)c(OC)c3)sc2C)cc1 ZINC000033470646 557401124 /nfs/dbraw/zinc/40/11/24/557401124.db2.gz JCLUWXNMXGMWMD-WZUFQYTHSA-N 0 0 435.505 4.690 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102882073 557408072 /nfs/dbraw/zinc/40/80/72/557408072.db2.gz GURUIONECLTQPU-LFVOPCPISA-N 0 0 438.480 4.534 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102924951 557409804 /nfs/dbraw/zinc/40/98/04/557409804.db2.gz JJLLUPBOYYXTQG-RKKARLDVSA-N 0 0 428.444 4.525 50 30 IJEARN CCCCCCCCC(=O)N1CCC2(CC1)Nc1ccc(Br)cc1C(=O)N2 ZINC000102995965 557414852 /nfs/dbraw/zinc/41/48/52/557414852.db2.gz FUXYTSMLZBLGIG-UHFFFAOYSA-N 0 0 436.394 4.674 50 30 IJEARN CCCCCCCC(=O)N1CCN(c2nc(COC)nc3sc4c(c32)CCCC4)CC1 ZINC000102992381 557415766 /nfs/dbraw/zinc/41/57/66/557415766.db2.gz RLRIPFTYHFCKBR-UHFFFAOYSA-N 0 0 444.645 4.726 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3OC)C(=O)c3ccccc32)cc1 ZINC000103746747 557441261 /nfs/dbraw/zinc/44/12/61/557441261.db2.gz VEBBDQBONDHECI-HPNDGRJYSA-N 0 0 446.528 4.628 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)c1 ZINC000104566793 557456519 /nfs/dbraw/zinc/45/65/19/557456519.db2.gz MTWBMDLHIZKSNB-CCEZHUSRSA-N 0 0 434.517 4.807 50 30 IJEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1 ZINC000025053136 557856527 /nfs/dbraw/zinc/85/65/27/557856527.db2.gz WTKGAESWEAUWPB-VQTJNVASSA-N 0 0 433.577 4.941 50 30 IJEARN CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 ZINC000000630276 562918825 /nfs/dbraw/zinc/91/88/25/562918825.db2.gz OTXZAXWDXCBXPR-UHFFFAOYSA-N 0 0 425.529 4.931 50 30 IJEARN CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000008601795 562955593 /nfs/dbraw/zinc/95/55/93/562955593.db2.gz IUWKFGVBMQBSPT-UHFFFAOYSA-N 0 0 445.331 4.800 50 30 IJEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 ZINC000009013698 562966654 /nfs/dbraw/zinc/96/66/54/562966654.db2.gz QNWQMKLDUOUMPN-QFIPXVFZSA-N 0 0 425.467 4.767 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000102886310 568621917 /nfs/dbraw/zinc/62/19/17/568621917.db2.gz XRKZTMHVSPJICB-FOFRYPASSA-N 0 0 426.428 4.777 50 30 IJEARN CSCCc1[nH]c(NC(=O)CSc2nc(-c3ccccc3)c(C)[nH]2)c(C#N)c1C ZINC000015082114 568636172 /nfs/dbraw/zinc/63/61/72/568636172.db2.gz CEKYXJOIKCPIBY-UHFFFAOYSA-N 0 0 425.583 4.530 50 30 IJEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(C)c2C)c1C#N ZINC000000983433 568648726 /nfs/dbraw/zinc/64/87/26/568648726.db2.gz WLLBTZPKNPJUPV-UHFFFAOYSA-N 0 0 434.359 4.518 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001014189 568652166 /nfs/dbraw/zinc/65/21/66/568652166.db2.gz RYERKEZQRVCIEU-XMMPIXPASA-N 0 0 435.495 4.936 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(OC)c1 ZINC000001079977 568657011 /nfs/dbraw/zinc/65/70/11/568657011.db2.gz VUWPUHKEZLWXHU-FPOVZHCZSA-N 0 0 433.426 4.946 50 30 IJEARN C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 ZINC000025471683 568659263 /nfs/dbraw/zinc/65/92/63/568659263.db2.gz UELSWQPYDGAUJU-UHFFFAOYSA-N 0 0 430.526 4.516 50 30 IJEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001104387 568660589 /nfs/dbraw/zinc/66/05/89/568660589.db2.gz GAXMTOSNOUPDAM-QFIPXVFZSA-N 0 0 447.531 4.756 50 30 IJEARN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(Br)cc1 ZINC000001779990 568739915 /nfs/dbraw/zinc/73/99/15/568739915.db2.gz QBEJLGLDYKAEEW-ZVHZXABRSA-N 0 0 434.293 4.620 50 30 IJEARN O=C(N/C(=N/c1cccc(Br)c1)NCc1ccncc1)c1ccc(Cl)cc1 ZINC000045939428 568783637 /nfs/dbraw/zinc/78/36/37/568783637.db2.gz GYGAGMMQSBQGIB-UHFFFAOYSA-N 0 0 443.732 4.705 50 30 IJEARN Cc1ccc(C(=O)N/C(=N\c2cc(C)cc(C)c2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000015729071 568813322 /nfs/dbraw/zinc/81/33/22/568813322.db2.gz ZALWJEGAHNTGPY-UHFFFAOYSA-N 0 0 444.554 4.991 50 30 IJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000009307986 568818441 /nfs/dbraw/zinc/81/84/41/568818441.db2.gz LFKXVMYUOURBLL-UHFFFAOYSA-N 0 0 446.935 4.875 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)SC1=S ZINC000015277425 568828283 /nfs/dbraw/zinc/82/82/83/568828283.db2.gz NEAFYMWJMKNGLR-PDGQHHTCSA-N 0 0 445.949 4.955 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2ccccc2cc1O ZINC000001069342 568832693 /nfs/dbraw/zinc/83/26/93/568832693.db2.gz LWKVBZCTOCFAFH-UHFFFAOYSA-N 0 0 446.532 4.729 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002347570 568834998 /nfs/dbraw/zinc/83/49/98/568834998.db2.gz BYTIXKJYTBUBPS-UHFFFAOYSA-N 0 0 432.908 4.566 50 30 IJEARN C=C[C@@]12CC[C@@H]([C@H](OCc3ccc(OC)cc3)[C@@H]1OC(=O)C(=O)c1ccccc1)C2(C)C ZINC000101083839 568843714 /nfs/dbraw/zinc/84/37/14/568843714.db2.gz NQKDIEBXYCTJLP-HZMCFHPPSA-N 0 0 434.532 4.997 50 30 IJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000019800538 568855387 /nfs/dbraw/zinc/85/53/87/568855387.db2.gz IHTLJXFJYXRXST-XSFVSMFZSA-N 0 0 433.558 4.935 50 30 IJEARN CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000026404438 568877391 /nfs/dbraw/zinc/87/73/91/568877391.db2.gz ZUWCKCAGYVWXPS-UHFFFAOYSA-N 0 0 443.572 4.818 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000006239694 568880789 /nfs/dbraw/zinc/88/07/89/568880789.db2.gz NZELBWKHYFVMQH-QHCPKHFHSA-N 0 0 431.463 4.655 50 30 IJEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2C)C[C@@](C)(CC)OC3 ZINC000001903491 568919354 /nfs/dbraw/zinc/91/93/54/568919354.db2.gz SOHOHTVLJSGTDL-OAQYLSRUSA-N 0 0 434.631 4.947 50 30 IJEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)ccc4OC)CC3)c2c1 ZINC000064473984 568930050 /nfs/dbraw/zinc/93/00/50/568930050.db2.gz WYEQWMRLWQKSCB-UHFFFAOYSA-N 0 0 444.535 4.541 50 30 IJEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c(F)c1 ZINC000064747164 568949840 /nfs/dbraw/zinc/94/98/40/568949840.db2.gz WSNXDZLCGYORIK-KRWDZBQOSA-N 0 0 430.361 4.743 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nc(C(F)(F)F)nc3ccccc31)CCC2 ZINC000009883380 569150010 /nfs/dbraw/zinc/15/00/10/569150010.db2.gz JVMBFUAZQZGRLV-UHFFFAOYSA-N 0 0 434.468 4.801 50 30 IJEARN COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O ZINC000002107801 569181256 /nfs/dbraw/zinc/18/12/56/569181256.db2.gz NLZIKYUCWJRXFU-ROTLSHHCSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN COc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(NCc3ccco3)n2)cc1 ZINC000252591859 569192621 /nfs/dbraw/zinc/19/26/21/569192621.db2.gz BCGGDKRNZTWJQM-UHFFFAOYSA-N 0 0 449.902 4.928 50 30 IJEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)(C)C)cc2)c1=O ZINC000002211055 569201171 /nfs/dbraw/zinc/20/11/71/569201171.db2.gz GUAXBBIYTZLWIC-RWPZCVJISA-N 0 0 436.519 4.660 50 30 IJEARN CCCCN(CCCC)N=Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000252621075 569201611 /nfs/dbraw/zinc/20/16/11/569201611.db2.gz MSIGOHMKIOEONG-UHFFFAOYSA-N 0 0 442.472 4.958 50 30 IJEARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252629281 569203944 /nfs/dbraw/zinc/20/39/44/569203944.db2.gz UCQDLXHUUUKMCC-FQGQUVFJSA-N 0 0 432.929 4.608 50 30 IJEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(Br)c1O ZINC000252635922 569208015 /nfs/dbraw/zinc/20/80/15/569208015.db2.gz XBXLMFFUVKCVPS-SKCGTWTRSA-N 0 0 433.327 4.787 50 30 IJEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=Nc1ccccc1 ZINC000252636302 569208028 /nfs/dbraw/zinc/20/80/28/569208028.db2.gz XGSJNCTVUFUYCB-UBLAJHMLSA-N 0 0 445.338 4.953 50 30 IJEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002253732 569216605 /nfs/dbraw/zinc/21/66/05/569216605.db2.gz PTSRBVORHRUPIW-LQKURTRISA-N 0 0 428.540 4.667 50 30 IJEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1OC ZINC000253413173 569266053 /nfs/dbraw/zinc/26/60/53/569266053.db2.gz UAXMNWLHNZMJJV-WQFTWXBESA-N 0 0 428.440 4.761 50 30 biogenic IJEARN CC[C@@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002293066 569268235 /nfs/dbraw/zinc/26/82/35/569268235.db2.gz ZBNDZCYGCUNHBX-JLTOFOAXSA-N 0 0 435.549 4.538 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O ZINC000002351938 569282860 /nfs/dbraw/zinc/28/28/60/569282860.db2.gz MPDMMYBNLJZURQ-LFUMJXIHSA-N 0 0 443.544 4.867 50 30 IJEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C#N ZINC000000663325 569284937 /nfs/dbraw/zinc/28/49/37/569284937.db2.gz JOFFYDCDDQLOTO-UHFFFAOYSA-N 0 0 436.484 4.823 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1C ZINC000009305015 569295273 /nfs/dbraw/zinc/29/52/73/569295273.db2.gz CSDYMGOZVHYTFP-UHFFFAOYSA-N 0 0 437.594 4.816 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O ZINC000002416589 569301526 /nfs/dbraw/zinc/30/15/26/569301526.db2.gz UVVXKQLHJKYCKL-FMCGGJTJSA-N 0 0 438.476 4.814 50 30 IJEARN Cc1ccc(NC(=O)[C@H](C)c2cncnc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000328595704 569317724 /nfs/dbraw/zinc/31/77/24/569317724.db2.gz BJZXCDKNHLQBBO-CQSZACIVSA-N 0 0 430.917 4.631 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c1-c1cccs1 ZINC000019852245 569330374 /nfs/dbraw/zinc/33/03/74/569330374.db2.gz QEACEHZTHJMXCV-UHFFFAOYSA-N 0 0 425.926 4.520 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(Cl)c2)c(C#N)c1-c1cccs1 ZINC000019852241 569330393 /nfs/dbraw/zinc/33/03/93/569330393.db2.gz HITQAQZMXAHXBI-UHFFFAOYSA-N 0 0 425.926 4.520 50 30 IJEARN CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000019942031 569332189 /nfs/dbraw/zinc/33/21/89/569332189.db2.gz RXZIOTOJEOZECL-UHFFFAOYSA-N 0 0 445.544 4.607 50 30 IJEARN C=CCc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000020236821 569357352 /nfs/dbraw/zinc/35/73/52/569357352.db2.gz DMPFRTMDPKPLJQ-BAMDHRJJSA-N 0 0 447.466 4.592 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CCCC1=N2 ZINC000020327848 569360633 /nfs/dbraw/zinc/36/06/33/569360633.db2.gz YTHAIRYGJLQYGL-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN C=CCn1c(SCc2ccccc2C(=O)N2CCCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291908 569391094 /nfs/dbraw/zinc/39/10/94/569391094.db2.gz MJEZPABFALSYQO-UHFFFAOYSA-N 0 0 449.536 4.568 50 30 IJEARN Cc1nn(Cc2nc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)oc2C)c(C)c1C ZINC000096397351 569399432 /nfs/dbraw/zinc/39/94/32/569399432.db2.gz HYFOEFQOILAOOI-UHFFFAOYSA-N 0 0 425.492 4.944 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccc(Cl)cc1 ZINC000002626202 569411796 /nfs/dbraw/zinc/41/17/96/569411796.db2.gz AJQKAXDBGOEPBJ-UHFFFAOYSA-N 0 0 438.862 4.933 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1 ZINC000002627426 569411908 /nfs/dbraw/zinc/41/19/08/569411908.db2.gz SHFHRBHDFFOYSW-UHFFFAOYSA-N 0 0 437.594 4.898 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(C1CC1)cc3C(F)F)CCCCC2 ZINC000002778402 569420803 /nfs/dbraw/zinc/42/08/03/569420803.db2.gz KTIUCRCLCGQZOJ-UHFFFAOYSA-N 0 0 427.480 4.999 50 30 IJEARN CCC(=O)Oc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OC)c(OC)c3)S2)cc1 ZINC000002773614 569420906 /nfs/dbraw/zinc/42/09/06/569420906.db2.gz WBCFRPXGZRVMMB-BOPFTXTBSA-N 0 0 446.912 4.564 50 30 IJEARN N#Cc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1 ZINC000002797144 569422170 /nfs/dbraw/zinc/42/21/70/569422170.db2.gz HFRIISIKLDXOOT-UHFFFAOYSA-N 0 0 443.470 4.581 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2/SC(=S)N(CC=C)C2=O)cc1OCC ZINC000002834212 569423255 /nfs/dbraw/zinc/42/32/55/569423255.db2.gz LRDPPTHSXFMUMQ-RVDMUPIBSA-N 0 0 440.384 4.800 50 30 IJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc(NC(=O)c2ccco2)c1 ZINC000002843501 569423336 /nfs/dbraw/zinc/42/33/36/569423336.db2.gz MLUPCIGMTFZTOY-MZJWZYIUSA-N 0 0 435.443 4.969 50 30 IJEARN Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-] ZINC000002886258 569424067 /nfs/dbraw/zinc/42/40/67/569424067.db2.gz VOLXVYIEJACJFH-HNNXBMFYSA-N 0 0 443.573 4.911 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3sc4c(c31)CCC4)CCCC2 ZINC000002889005 569424075 /nfs/dbraw/zinc/42/40/75/569424075.db2.gz NWXICUADYIWBCB-UHFFFAOYSA-N 0 0 426.592 4.723 50 30 IJEARN Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc(C#N)cc3)n2n1 ZINC000002969699 569433242 /nfs/dbraw/zinc/43/32/42/569433242.db2.gz SBWOEOOLBQXSHP-UHFFFAOYSA-N 0 0 439.548 4.567 50 30 IJEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c(C)c1 ZINC000003041454 569438429 /nfs/dbraw/zinc/43/84/29/569438429.db2.gz WELZTZDSCOYKPP-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1C ZINC000003042803 569438527 /nfs/dbraw/zinc/43/85/27/569438527.db2.gz JBOMJZODCBNALW-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN Cc1ccc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3Br)C=C2)cc1 ZINC000003074209 569439851 /nfs/dbraw/zinc/43/98/51/569439851.db2.gz HSHRHZCRGZYMAV-UHFFFAOYSA-N 0 0 439.265 4.609 50 30 IJEARN FC(F)(F)c1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 ZINC000030293647 569441506 /nfs/dbraw/zinc/44/15/06/569441506.db2.gz IPLGNCVMOWXZPW-QFEZKATASA-N 0 0 427.434 4.680 50 30 IJEARN N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000003256502 569443075 /nfs/dbraw/zinc/44/30/75/569443075.db2.gz HKDUCQKKKUYUPP-UHFFFAOYSA-N 0 0 440.381 4.511 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 ZINC000003333003 569446553 /nfs/dbraw/zinc/44/65/53/569446553.db2.gz VWXMGJKAPBFBDH-UHFFFAOYSA-N 0 0 444.560 4.889 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 ZINC000003560792 569454092 /nfs/dbraw/zinc/45/40/92/569454092.db2.gz JXUDOGKSSHPGTC-UHFFFAOYSA-N 0 0 447.969 4.739 50 30 IJEARN N#Cc1ccccc1N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000058420212 569454309 /nfs/dbraw/zinc/45/43/09/569454309.db2.gz PVVMLCQHIJTZOH-UHFFFAOYSA-N 0 0 441.375 4.948 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2F)c1 ZINC000003608408 569454911 /nfs/dbraw/zinc/45/49/11/569454911.db2.gz DRUKMRNDNIXYLV-UHFFFAOYSA-N 0 0 428.460 4.598 50 30 IJEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCCc1c[nH]c2ccccc12 ZINC000066437642 569462181 /nfs/dbraw/zinc/46/21/81/569462181.db2.gz NNKNUZRAUROYKW-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN CCN(CC)c1nc(N=NCc2c(O)ccc3ccccc32)nc(Nc2ccccc2)n1 ZINC000008715912 569471065 /nfs/dbraw/zinc/47/10/65/569471065.db2.gz FJMMTTSCQBKPGC-PCLIKHOPSA-N 0 0 427.512 4.766 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008817166 569476872 /nfs/dbraw/zinc/47/68/72/569476872.db2.gz NRIGNJOAUNUTKN-HXUWFJFHSA-N 0 0 434.517 4.860 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000008817320 569476886 /nfs/dbraw/zinc/47/68/86/569476886.db2.gz QXRKUASQOGUZEZ-HXUWFJFHSA-N 0 0 434.517 4.942 50 30 IJEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008817946 569476921 /nfs/dbraw/zinc/47/69/21/569476921.db2.gz QIPWZAIBBXZXNA-HSZRJFAPSA-N 0 0 428.488 4.647 50 30 IJEARN N#Cc1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CCC2 ZINC000008824935 569477282 /nfs/dbraw/zinc/47/72/82/569477282.db2.gz AECZCCCGIHUVQU-UHFFFAOYSA-N 0 0 428.941 4.756 50 30 IJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)o2)cc1 ZINC000008844535 569478623 /nfs/dbraw/zinc/47/86/23/569478623.db2.gz NSRTYRUIHJPNTD-UHFFFAOYSA-N 0 0 445.431 4.735 50 30 IJEARN FC(F)(F)c1ccccc1C=Nn1cnnc1N=NCc1ccccc1C(F)(F)F ZINC000008853543 569479550 /nfs/dbraw/zinc/47/95/50/569479550.db2.gz ROPPZJWHUVCTAO-VSELMVCWSA-N 0 0 426.324 4.644 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000008899112 569484024 /nfs/dbraw/zinc/48/40/24/569484024.db2.gz VJHZQXSHMBOOTF-JOCHJYFZSA-N 0 0 433.435 4.626 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000008901758 569484337 /nfs/dbraw/zinc/48/43/37/569484337.db2.gz HGWBNRVJJKNSKT-OAQYLSRUSA-N 0 0 433.847 4.852 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008985983 569494856 /nfs/dbraw/zinc/49/48/56/569494856.db2.gz RSZFFZKWZURBAV-JOCHJYFZSA-N 0 0 433.460 4.687 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1C1CCCCC1 ZINC000008988548 569494965 /nfs/dbraw/zinc/49/49/65/569494965.db2.gz BFXUCHACDFHDNZ-UHFFFAOYSA-N 0 0 431.562 4.991 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1OC ZINC000008992686 569495370 /nfs/dbraw/zinc/49/53/70/569495370.db2.gz SIUCQOFLLIPVQT-HJPURHCSSA-N 0 0 432.476 4.664 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000009019428 569496898 /nfs/dbraw/zinc/49/68/98/569496898.db2.gz LVDOQUSTVBLLNK-QHCPKHFHSA-N 0 0 437.536 4.563 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009046572 569498350 /nfs/dbraw/zinc/49/83/50/569498350.db2.gz NGHHLYBJDJGEGK-JOCHJYFZSA-N 0 0 430.435 4.568 50 30 IJEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009046755 569498373 /nfs/dbraw/zinc/49/83/73/569498373.db2.gz FSZRDGRDFIBLJM-HSZRJFAPSA-N 0 0 444.462 4.564 50 30 IJEARN CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000009053954 569498873 /nfs/dbraw/zinc/49/88/73/569498873.db2.gz OJIKYZMPJHSAPH-UCQKPKSFSA-N 0 0 436.485 4.642 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009088877 569500936 /nfs/dbraw/zinc/50/09/36/569500936.db2.gz DBPFNXKKTFTDFP-XMMPIXPASA-N 0 0 427.500 4.825 50 30 IJEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 ZINC000009158100 569508484 /nfs/dbraw/zinc/50/84/84/569508484.db2.gz CGLTVCNOPUGVIL-FOIQADDNSA-N 0 0 440.956 4.558 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000009285781 569519173 /nfs/dbraw/zinc/51/91/73/569519173.db2.gz IYRQLPZITUQBIB-UHFFFAOYSA-N 0 0 447.470 4.815 50 30 IJEARN CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1 ZINC000009347617 569524237 /nfs/dbraw/zinc/52/42/37/569524237.db2.gz QEZTVSJBZSKYFU-UHFFFAOYSA-N 0 0 427.526 4.566 50 30 IJEARN FC(F)(F)c1ccc([N-][NH+]=CC2=C(N3CCOCC3)C(=Cc3ccccc3)CC2)nc1 ZINC000009404942 569529781 /nfs/dbraw/zinc/52/97/81/569529781.db2.gz JCRLJDAWXLHDDK-UWVGYMMXSA-N 0 0 428.458 4.962 50 30 IJEARN CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O ZINC000009420378 569532686 /nfs/dbraw/zinc/53/26/86/569532686.db2.gz UQRNIBJFYSQSTC-UCQKPKSFSA-N 0 0 436.485 4.778 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009427758 569533414 /nfs/dbraw/zinc/53/34/14/569533414.db2.gz IYIKTKKXSCCPAH-QHCPKHFHSA-N 0 0 445.471 4.582 50 30 IJEARN COc1ccccc1[C@@H]1c2c3nc(-c4ccco4)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000009430102 569533869 /nfs/dbraw/zinc/53/38/69/569533869.db2.gz OLVXECIVCITRLC-IBGZPJMESA-N 0 0 442.475 4.560 50 30 IJEARN COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccnc1 ZINC000009443590 569535727 /nfs/dbraw/zinc/53/57/27/569535727.db2.gz NRSBXVXUHYSYDJ-ONNFQVAWSA-N 0 0 438.277 4.968 50 30 IJEARN C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009491208 569540338 /nfs/dbraw/zinc/54/03/38/569540338.db2.gz AKUSRTYTQWUYAZ-MRXNPFEDSA-N 0 0 437.594 4.819 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1Cl ZINC000009545624 569546159 /nfs/dbraw/zinc/54/61/59/569546159.db2.gz FLFWFWSLMDZADJ-UHFFFAOYSA-N 0 0 446.241 4.657 50 30 IJEARN C[C@@H](Sc1nc2cc(Cl)cnc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009731582 569564609 /nfs/dbraw/zinc/56/46/09/569564609.db2.gz ZVHHQSDQYUXYRF-SNVBAGLBSA-N 0 0 431.974 4.933 50 30 IJEARN COc1ccc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(C)c4)nn32)c1 ZINC000009731748 569564688 /nfs/dbraw/zinc/56/46/88/569564688.db2.gz VZTVIYVVBKEJRR-QHCPKHFHSA-N 0 0 444.535 4.929 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1cccnc1 ZINC000009789142 569568063 /nfs/dbraw/zinc/56/80/63/569568063.db2.gz ZRHWPJPJRANFIT-UHFFFAOYSA-N 0 0 448.596 4.637 50 30 IJEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 ZINC000009908307 569573241 /nfs/dbraw/zinc/57/32/41/569573241.db2.gz LHYUVRPWMPUVPW-HEAKDJBOSA-N 0 0 431.919 4.790 50 30 IJEARN C#CC(CC)(CC)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000009956808 569574728 /nfs/dbraw/zinc/57/47/28/569574728.db2.gz VXDBHYJCSJWFAS-UHFFFAOYSA-N 0 0 438.637 4.786 50 30 IJEARN C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccncc1 ZINC000010491601 569582549 /nfs/dbraw/zinc/58/25/49/569582549.db2.gz SOTJWGONXNYSHU-UHFFFAOYSA-N 0 0 435.553 4.698 50 30 IJEARN CSc1nn(-c2cc(Oc3cc(C)cc(C)c3)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000000644458 193869101 /nfs/dbraw/zinc/86/91/01/193869101.db2.gz DJOFFRQOUGXZMT-UHFFFAOYSA-N 0 0 428.521 4.914 50 30 IJEARN CCOC(=O)[C@H](C)Sc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N ZINC000000663406 193877077 /nfs/dbraw/zinc/87/70/77/193877077.db2.gz ISJQCYSRLXQRPS-NSHDSACASA-N 0 0 440.443 4.700 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000002960424 518264684 /nfs/dbraw/zinc/26/46/84/518264684.db2.gz IWPILMJADHKDSL-XDHOZWIPSA-N 0 0 427.909 4.906 50 30 IJEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000012339297 518470567 /nfs/dbraw/zinc/47/05/67/518470567.db2.gz UKWRIEXXURFHIB-LPYMAVHISA-N 0 0 437.304 4.613 50 30 IJEARN C=CCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1nc2c(s1)CCCC2 ZINC000013149823 518729919 /nfs/dbraw/zinc/72/99/19/518729919.db2.gz DCIMXXCRJGXGLE-UHFFFAOYSA-N 0 0 425.598 4.659 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)CC ZINC000036116373 518754054 /nfs/dbraw/zinc/75/40/54/518754054.db2.gz UPFJIVQHEIQCMF-HXUWFJFHSA-N 0 0 447.000 4.639 50 30 IJEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(C)c(C)c1)C(=O)CC ZINC000036040838 518758749 /nfs/dbraw/zinc/75/87/49/518758749.db2.gz SBZYIMYKVUTAIV-UHFFFAOYSA-N 0 0 446.551 4.528 50 30 IJEARN C=CCN(Cc1cccs1)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O ZINC000012766613 518789804 /nfs/dbraw/zinc/78/98/04/518789804.db2.gz SMMVDPNLFGLFBO-UHFFFAOYSA-N 0 0 435.574 4.710 50 30 IJEARN C=CCN1C(=O)/C(=C/c2csc(N(C(C)=O)c3c(C)cccc3C)n2)SC1=S ZINC000012798014 518827986 /nfs/dbraw/zinc/82/79/86/518827986.db2.gz FPBNAIIXLYTFNM-YBEGLDIGSA-N 0 0 429.592 4.832 50 30 IJEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(O)cc1 ZINC000299804151 518829460 /nfs/dbraw/zinc/82/94/60/518829460.db2.gz CUBFUIFHXXSWKP-YALZWYRPSA-N 0 0 425.535 4.561 50 30 IJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4ccc(Br)cc4c3C)cc21 ZINC000032593376 518835066 /nfs/dbraw/zinc/83/50/66/518835066.db2.gz ZTCZZNRDISHVGF-UHFFFAOYSA-N 0 0 441.281 4.667 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1C ZINC000000992309 518845866 /nfs/dbraw/zinc/84/58/66/518845866.db2.gz IHKAVJMNLWTVNK-NWIBBQCFSA-N 0 0 443.956 4.803 50 30 IJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)c2cccc(OC)c2)cc1 ZINC000037557299 518901878 /nfs/dbraw/zinc/90/18/78/518901878.db2.gz XKQBVRPOUMEFKI-UHFFFAOYSA-N 0 0 432.495 4.526 50 30 IJEARN C=CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@@H]1c1ccc(F)cc1F ZINC000037576245 518969734 /nfs/dbraw/zinc/96/97/34/518969734.db2.gz VFYCWUNDBFBYMD-QGZVFWFLSA-N 0 0 433.401 4.762 50 30 IJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3ccc([N+](=O)[O-])cn3)sc2C1 ZINC000012381391 518978245 /nfs/dbraw/zinc/97/82/45/518978245.db2.gz RABPVZMQZCVBIJ-LBPRGKRZSA-N 0 0 430.555 4.805 50 30 IJEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2cccc3cccnc32)cc1OC ZINC000040034490 519034912 /nfs/dbraw/zinc/03/49/12/519034912.db2.gz FNRADYKYPXDWNH-QHCPKHFHSA-N 0 0 446.547 4.559 50 30 IJEARN C=CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 ZINC000002104361 519044930 /nfs/dbraw/zinc/04/49/30/519044930.db2.gz GJBNNKSVWLEKFN-QFIPXVFZSA-N 0 0 434.521 4.660 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(OC)cc1 ZINC000012391964 519167892 /nfs/dbraw/zinc/16/78/92/519167892.db2.gz YPPMWTOECVNPIR-UHFFFAOYSA-N 0 0 442.512 4.524 50 30 IJEARN C=CCn1c(SCc2cn3ccsc3n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009403801 519244826 /nfs/dbraw/zinc/24/48/26/519244826.db2.gz ZFVMACZXCGUWBT-GFCCVEGCSA-N 0 0 428.608 4.770 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 ZINC000009253191 519254135 /nfs/dbraw/zinc/25/41/35/519254135.db2.gz YVJLPEQRBRSTOQ-ZDUSSCGKSA-N 0 0 429.343 4.652 50 30 IJEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)c1 ZINC000035481047 519735702 /nfs/dbraw/zinc/73/57/02/519735702.db2.gz NFGLLZRLZACTOC-UHFFFAOYSA-N 0 0 429.524 4.562 50 30 IJEARN CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(F)c(N2CCCNC2=O)c1 ZINC000328592993 519788682 /nfs/dbraw/zinc/78/86/82/519788682.db2.gz XMOLSYMDKIJVPR-LJQANCHMSA-N 0 0 430.455 4.706 50 30 IJEARN CC(C)[C@@H](C)N(CC(F)(F)F)S(=O)(=O)c1ccc(CCNC(=O)C(C)(C)C)s1 ZINC000328594161 519791320 /nfs/dbraw/zinc/79/13/20/519791320.db2.gz VTRTXMCOQCUEQL-CYBMUJFWSA-N 0 0 442.569 4.891 50 30 IJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008951517 519839423 /nfs/dbraw/zinc/83/94/23/519839423.db2.gz JWFTVTKHZWYXKK-OAQYLSRUSA-N 0 0 435.549 4.737 50 30 IJEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000008424632 520046528 /nfs/dbraw/zinc/04/65/28/520046528.db2.gz OBMOPEXYBWIAME-UHFFFAOYSA-N 0 0 434.993 4.578 50 30 IJEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000013712964 520091263 /nfs/dbraw/zinc/09/12/63/520091263.db2.gz PWUSSZFASOERSQ-LQKURTRISA-N 0 0 428.540 4.667 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc2c(c1)OCO2)OCO4 ZINC000009058572 520255008 /nfs/dbraw/zinc/25/50/08/520255008.db2.gz YWFXQUPRWGIYQB-GOSISDBHSA-N 0 0 443.499 4.784 50 30 biogenic IJEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(OCC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000020850858 520272882 /nfs/dbraw/zinc/27/28/82/520272882.db2.gz FUXQTPPUIONRAQ-NRFANRHFSA-N 0 0 442.585 4.990 50 30 IJEARN CCCCCSc1nc2n(n1)[C@H](c1ccc(OCC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000020850855 520272951 /nfs/dbraw/zinc/27/29/51/520272951.db2.gz FUXQTPPUIONRAQ-OAQYLSRUSA-N 0 0 442.585 4.990 50 30 IJEARN CCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2c(Cl)cccc2Cl)S1 ZINC000012194708 520471090 /nfs/dbraw/zinc/47/10/90/520471090.db2.gz FXSPEMWLJSPJPI-KCDOPAPYSA-N 0 0 436.364 4.946 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000027533718 520533683 /nfs/dbraw/zinc/53/36/83/520533683.db2.gz UFAZGRBOYYUBNS-QGOAFFKASA-N 0 0 428.941 4.950 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(O)cc2)C1=O ZINC000036257890 520535090 /nfs/dbraw/zinc/53/50/90/520535090.db2.gz HUBYTALKYRSTFM-MHWRWJLKSA-N 0 0 435.423 4.955 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036258249 520536746 /nfs/dbraw/zinc/53/67/46/520536746.db2.gz QRCMXCOXMDKBPI-QGOAFFKASA-N 0 0 425.506 4.556 50 30 IJEARN CCOc1cc(/C=N/[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000035655294 520644491 /nfs/dbraw/zinc/64/44/91/520644491.db2.gz SRXFSYVSKXWKTR-IMQYADFFSA-N 0 0 442.364 4.577 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760668 520818444 /nfs/dbraw/zinc/81/84/44/520818444.db2.gz DJKAJCJVJPXYLX-CJFMBICVSA-N 0 0 428.532 4.929 50 30 IJEARN CCN(CC)c1ccc(CN=Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000013476715 520883800 /nfs/dbraw/zinc/88/38/00/520883800.db2.gz INTLNWNESWUDNT-BUVRLJJBSA-N 0 0 449.515 4.738 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Cl)c3)C(=O)N2C)cc1 ZINC000002240476 521462977 /nfs/dbraw/zinc/46/29/77/521462977.db2.gz NUMDIEVYSRLMBR-LMCHCYRTSA-N 0 0 430.913 4.759 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1 ZINC000100496584 521513364 /nfs/dbraw/zinc/51/33/64/521513364.db2.gz QXTWBZLBQSGXCM-QHQVFXOCSA-N 0 0 427.551 4.698 50 30 IJEARN CCOC(=O)c1sc(NC(=O)c2cnn(CC(C)C)c2C(F)F)nc1C(F)(F)F ZINC000328594799 521612202 /nfs/dbraw/zinc/61/22/02/521612202.db2.gz BWKQJYZYDGRTDT-UHFFFAOYSA-N 0 0 440.394 4.765 50 30 IJEARN COc1cc(OC)c(N2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc1Cl ZINC000013688701 522796977 /nfs/dbraw/zinc/79/69/77/522796977.db2.gz COLJLTLTHMBGGH-WNFQYIGGSA-N 0 0 439.851 4.923 50 30 IJEARN CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccc(C#N)cc1 ZINC000012794068 523194437 /nfs/dbraw/zinc/19/44/37/523194437.db2.gz ISQYFLJBNAEZCI-UHFFFAOYSA-N 0 0 425.282 4.618 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c(OC)c1 ZINC000020649438 523422802 /nfs/dbraw/zinc/42/28/02/523422802.db2.gz BZSYPDXVCXQZAA-CFRMEGHHSA-N 0 0 431.488 4.658 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 ZINC000012385058 523668853 /nfs/dbraw/zinc/66/88/53/523668853.db2.gz KFPOOBLYEBYBKQ-CCMJGWDWSA-N 0 0 441.325 4.680 50 30 IJEARN CN1CCc2c1nc1ccccc1c2NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068589282 523996906 /nfs/dbraw/zinc/99/69/06/523996906.db2.gz JRBWCEXFDZPKOZ-UHFFFAOYSA-N 0 0 445.285 4.634 50 30 IJEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 ZINC000012420731 524019292 /nfs/dbraw/zinc/01/92/92/524019292.db2.gz CVMVRSWYYAUVNB-YMVPSHTBSA-N 0 0 445.544 4.856 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3/C(=C\c3ccc(O[C@H](C)C#N)cc3)C2=O)cc1 ZINC000058407189 524021779 /nfs/dbraw/zinc/02/17/79/524021779.db2.gz YJCVPTWEFWJHEF-BFTFCADCSA-N 0 0 438.483 4.709 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3/C(=C/c3ccc(O[C@@H](C)C#N)cc3)C2=O)cc1 ZINC000096402188 524022329 /nfs/dbraw/zinc/02/23/29/524022329.db2.gz YJCVPTWEFWJHEF-AOBKZXEFSA-N 0 0 438.483 4.709 50 30 IJEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2c(cc(Cl)cc2Cl)[nH]1 ZINC000012635349 524528804 /nfs/dbraw/zinc/52/88/04/524528804.db2.gz PXYNEEXFPKOGJV-UHFFFAOYSA-N 0 0 435.336 4.917 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000013519299 524892223 /nfs/dbraw/zinc/89/22/23/524892223.db2.gz QLZGJNRVMXTCRK-KSSFIOAISA-N 0 0 445.437 4.727 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009442732 524898345 /nfs/dbraw/zinc/89/83/45/524898345.db2.gz FNZYLEDKEKTLDH-HSZRJFAPSA-N 0 0 448.592 4.711 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575773 524914802 /nfs/dbraw/zinc/91/48/02/524914802.db2.gz HKGJADPELWRVRZ-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1 ZINC000027532988 525020798 /nfs/dbraw/zinc/02/07/98/525020798.db2.gz XNRVGBMVNBQXKB-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1 ZINC000012418673 525049036 /nfs/dbraw/zinc/04/90/36/525049036.db2.gz DWXMMBAQCYLTDT-ZHACJKMWSA-N 0 0 432.911 4.641 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000013656280 525277214 /nfs/dbraw/zinc/27/72/14/525277214.db2.gz IGXGGVSTWPGTID-KSFYIVLOSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)c(OC)c1 ZINC000033321205 525277262 /nfs/dbraw/zinc/27/72/62/525277262.db2.gz GWHHDIOBXROPDD-QKFKETGDSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000012637478 525481483 /nfs/dbraw/zinc/48/14/83/525481483.db2.gz DXJSREGXCPMIJA-UHFFFAOYSA-N 0 0 443.981 4.771 50 30 IJEARN C[C@@H]1Cc2c(nc3ccccc3c2C(=O)OCC(=O)NCCC#N)/C(=C/c2ccccc2)C1 ZINC000009246543 525516540 /nfs/dbraw/zinc/51/65/40/525516540.db2.gz IOARUMSNYWUBRI-CSRGTXSUSA-N 0 0 439.515 4.544 50 30 IJEARN COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 ZINC000009485986 525767813 /nfs/dbraw/zinc/76/78/13/525767813.db2.gz XBNQYXJVMREOFK-MTJSOVHGSA-N 0 0 442.876 4.733 50 30 IJEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 ZINC000012418579 525958213 /nfs/dbraw/zinc/95/82/13/525958213.db2.gz CLCJQWZEVXMUNW-MDZDMXLPSA-N 0 0 432.911 4.641 50 30 IJEARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000009789030 526008661 /nfs/dbraw/zinc/00/86/61/526008661.db2.gz SVXZDHCKMJBLMG-LBPRGKRZSA-N 0 0 434.550 4.814 50 30 IJEARN COc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2Cl)c1 ZINC000064874251 526203773 /nfs/dbraw/zinc/20/37/73/526203773.db2.gz WEFHCZVBWLLZTQ-QFIPXVFZSA-N 0 0 448.910 4.819 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000094979093 526258064 /nfs/dbraw/zinc/25/80/64/526258064.db2.gz JZCVJOGHAKAEPW-JOCHJYFZSA-N 0 0 449.938 4.822 50 30 IJEARN N#CC1(C#N)[C@H]2C=Cc3cc([N+](=O)[O-])ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000008809661 526430492 /nfs/dbraw/zinc/43/04/92/526430492.db2.gz YGLFAXTULYVLRE-SDHSZQHLSA-N 0 0 446.466 4.879 50 30 IJEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000013691627 526689948 /nfs/dbraw/zinc/68/99/48/526689948.db2.gz KTSKHDOXTVGGHW-GOSISDBHSA-N 0 0 439.924 4.587 50 30 IJEARN O=C1C(Br)=C(Br)C(=O)C2=C1C1c3ccccc3C2c2ccccc21 ZINC000100936027 526956203 /nfs/dbraw/zinc/95/62/03/526956203.db2.gz SMSZQIJSHGRGMC-UHFFFAOYSA-N 0 0 442.106 4.727 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 ZINC000012348127 526968601 /nfs/dbraw/zinc/96/86/01/526968601.db2.gz FRZKFQROIYGNJH-SFHVURJKSA-N 0 0 436.309 4.905 50 30 IJEARN Clc1ccccc1CC=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000001953495 526984994 /nfs/dbraw/zinc/98/49/94/526984994.db2.gz WHBPKKYZXJNKAR-LBLUAUPTSA-N 0 0 425.968 4.617 50 30 IJEARN O=C1Nc2ccc(Br)cc2/C1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000012601480 527089429 /nfs/dbraw/zinc/08/94/29/527089429.db2.gz CTKLTOVLSYUJNJ-UHFFFAOYSA-N 0 0 436.313 4.507 50 30 IJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000040382620 527133361 /nfs/dbraw/zinc/13/33/61/527133361.db2.gz ZIYOACVARVRGBS-SFHVURJKSA-N 0 0 444.922 4.579 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc(Cl)cc1 ZINC000020575633 527139313 /nfs/dbraw/zinc/13/93/13/527139313.db2.gz MBMBGQMVSBIUON-UYRXBGFRSA-N 0 0 444.965 4.565 50 30 IJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(-n2cc(Br)cn2)cc1 ZINC000040086666 527325847 /nfs/dbraw/zinc/32/58/47/527325847.db2.gz OKXDLQSJCMXLSG-UHFFFAOYSA-N 0 0 443.304 4.682 50 30 IJEARN O=C(NC(=NC(=O)c1ccccc1)Nc1nc2ccccc2o1)Nc1cccc(Cl)c1 ZINC000012436488 527434737 /nfs/dbraw/zinc/43/47/37/527434737.db2.gz XORKOIUGMYSATN-UHFFFAOYSA-N 0 0 433.855 4.911 50 30 IJEARN O=C(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F ZINC000103120828 527543819 /nfs/dbraw/zinc/54/38/19/527543819.db2.gz UPKLZMCITMIUFN-IUCAKERBSA-N 0 0 438.290 4.662 50 30 IJEARN O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012528969 527626895 /nfs/dbraw/zinc/62/68/95/527626895.db2.gz PPCXZHZCFCJDOO-LFIBNONCSA-N 0 0 447.556 4.946 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1ccc(Cl)cc1C ZINC000032972429 527629042 /nfs/dbraw/zinc/62/90/42/527629042.db2.gz NKVMUVZUNCCCHG-UHFFFAOYSA-N 0 0 427.911 4.536 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000720135 555549746 /nfs/dbraw/zinc/54/97/46/555549746.db2.gz QEOXZGHBIOGXGW-HSZRJFAPSA-N 0 0 439.552 4.881 50 30 biogenic IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000781638 555555147 /nfs/dbraw/zinc/55/51/47/555555147.db2.gz DVOXKVZRXWDEIQ-QMHKHESXSA-N 0 0 437.923 4.883 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001009960 555601656 /nfs/dbraw/zinc/60/16/56/555601656.db2.gz UTFDOTNVFTZXCW-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN COc1cccc(OC)c1C(=O)Nc1ccc([C@@H](C#N)Cc2ccc(N(C)C)cc2)cc1 ZINC000001033186 555606773 /nfs/dbraw/zinc/60/67/73/555606773.db2.gz MPAWPIHOJPTLTH-HXUWFJFHSA-N 0 0 429.520 4.872 50 30 IJEARN CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC ZINC000001125416 555640499 /nfs/dbraw/zinc/64/04/99/555640499.db2.gz LCIVSSNODXEYJL-DEOSSOPVSA-N 0 0 444.556 4.907 50 30 IJEARN COc1cc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000001131420 555644852 /nfs/dbraw/zinc/64/48/52/555644852.db2.gz ATAYTQWUDDSQBQ-QGZVFWFLSA-N 0 0 441.553 4.841 50 30 IJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC ZINC000001146476 555653837 /nfs/dbraw/zinc/65/38/37/555653837.db2.gz CIEDDCQJSVMUJY-UHFFFAOYSA-N 0 0 448.256 4.551 50 30 IJEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000001219489 555685406 /nfs/dbraw/zinc/68/54/06/555685406.db2.gz FIPNWKDLZYPFQW-ZOBSEURRSA-N 0 0 427.456 4.583 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000001444194 555698429 /nfs/dbraw/zinc/69/84/29/555698429.db2.gz CWMIWWYWPNNHFR-FPWWFTSNSA-N 0 0 429.475 4.590 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002055453 555730543 /nfs/dbraw/zinc/73/05/43/555730543.db2.gz VAZSHEYIAPSDBL-QFIPXVFZSA-N 0 0 427.541 4.651 50 30 IJEARN COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 ZINC000002167991 555751485 /nfs/dbraw/zinc/75/14/85/555751485.db2.gz ZVOIDVANGPUXAT-PZDISWOBSA-N 0 0 433.327 4.700 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000002398324 555775836 /nfs/dbraw/zinc/77/58/36/555775836.db2.gz JNWVECGOPZLRFP-UHFFFAOYSA-N 0 0 438.343 4.858 50 30 IJEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1 ZINC000002542884 555786758 /nfs/dbraw/zinc/78/67/58/555786758.db2.gz JIMAFAKXOYJEFK-PCLIKHOPSA-N 0 0 433.533 4.933 50 30 IJEARN COc1ccc(C=CC(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccccc3)N2)cc1 ZINC000002590534 555789189 /nfs/dbraw/zinc/78/91/89/555789189.db2.gz GISAAHUMUCSFQM-DTKKNGCVSA-N 0 0 449.514 4.993 50 30 aggregator,biogenic IJEARN COc1cc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)ccc1O ZINC000002773674 555816774 /nfs/dbraw/zinc/81/67/74/555816774.db2.gz DCOQESNAUVLWLQ-RUZDIDTESA-N 0 0 442.515 4.710 50 30 IJEARN CC[C@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 ZINC000002873514 555850738 /nfs/dbraw/zinc/85/07/38/555850738.db2.gz HJWVPCCDUUPUKG-WJNWYLSZSA-N 0 0 443.345 4.894 50 30 IJEARN CC(C)(C)c1cc(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O ZINC000006075294 556074530 /nfs/dbraw/zinc/07/45/30/556074530.db2.gz JLKUDVXQFINKGD-DJKKODMXSA-N 0 0 437.250 4.715 50 30 IJEARN CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 ZINC000006197154 556080323 /nfs/dbraw/zinc/08/03/23/556080323.db2.gz DTSPZVWKMIPAIQ-XMMPIXPASA-N 0 0 432.520 4.701 50 30 IJEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000006456816 556088979 /nfs/dbraw/zinc/08/89/79/556088979.db2.gz CEAXUDOHBWGWKR-GOSISDBHSA-N 0 0 429.259 4.760 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000002967452 556154607 /nfs/dbraw/zinc/15/46/07/556154607.db2.gz RXEUDUFFMCPBJP-LDADJPATSA-N 0 0 445.924 4.901 50 30 IJEARN Cc1ccc2occ([C@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008439415 556175832 /nfs/dbraw/zinc/17/58/32/556175832.db2.gz WLQKXNWRJSCCFV-QFIPXVFZSA-N 0 0 435.520 4.657 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008951518 556235833 /nfs/dbraw/zinc/23/58/33/556235833.db2.gz JWFTVTKHZWYXKK-NRFANRHFSA-N 0 0 435.549 4.737 50 30 IJEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(O)c1 ZINC000009009795 556240563 /nfs/dbraw/zinc/24/05/63/556240563.db2.gz PQJHXPTTYJVUMK-SSDVNMTOSA-N 0 0 436.368 4.975 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009043101 556242369 /nfs/dbraw/zinc/24/23/69/556242369.db2.gz AWRFBEYZZLSQHG-XMMPIXPASA-N 0 0 443.547 4.984 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 ZINC000009044779 556242885 /nfs/dbraw/zinc/24/28/85/556242885.db2.gz WTRRWFWGTCHVAH-JOCHJYFZSA-N 0 0 430.435 4.568 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl ZINC000009110150 556247463 /nfs/dbraw/zinc/24/74/63/556247463.db2.gz KHDRWOHZYWPXEU-QGZVFWFLSA-N 0 0 432.701 4.867 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009240600 556266413 /nfs/dbraw/zinc/26/64/13/556266413.db2.gz OFTZJYPSGFLGFV-LJQANCHMSA-N 0 0 435.277 4.627 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009436571 556292078 /nfs/dbraw/zinc/29/20/78/556292078.db2.gz JDYRGFKDWPJHRQ-FYSMJZIKSA-N 0 0 443.474 4.928 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F ZINC000009601456 556302466 /nfs/dbraw/zinc/30/24/66/556302466.db2.gz KRWFRZGBBWOABU-HZYJKNPPSA-N 0 0 441.528 4.761 50 30 IJEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(OC)cc1 ZINC000010343852 556333095 /nfs/dbraw/zinc/33/30/95/556333095.db2.gz RNMHSWQQEPFNID-JOCHJYFZSA-N 0 0 447.579 4.665 50 30 IJEARN C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC ZINC000003659064 556335170 /nfs/dbraw/zinc/33/51/70/556335170.db2.gz STXBVAHRNSUILU-XDHOZWIPSA-N 0 0 426.900 4.963 50 30 IJEARN N#C[C@@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032828662 556412912 /nfs/dbraw/zinc/41/29/12/556412912.db2.gz LYYPDHUTVBKUPK-NRFANRHFSA-N 0 0 448.935 4.934 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1 ZINC000032828971 556413479 /nfs/dbraw/zinc/41/34/79/556413479.db2.gz AOZYDOWUPCGTMU-JOCHJYFZSA-N 0 0 446.507 4.728 50 30 IJEARN Cc1nnc(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)n1-c1ccccc1C ZINC000032865514 556450823 /nfs/dbraw/zinc/45/08/23/556450823.db2.gz WVPVHLOQUXJAME-SFHVURJKSA-N 0 0 445.573 4.976 50 30 IJEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 ZINC000030295379 556492704 /nfs/dbraw/zinc/49/27/04/556492704.db2.gz IYLPDMQDQBHDAP-CVKSISIWSA-N 0 0 444.518 4.980 50 30 IJEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/C2CCCCC2)cc1 ZINC000022937243 556505003 /nfs/dbraw/zinc/50/50/03/556505003.db2.gz RFMPPYYNFHWXFK-ZUSYLBMNSA-N 0 0 436.644 4.639 50 30 IJEARN Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)COc1ccccc1C#N)C(F)(F)F ZINC000072307897 556563169 /nfs/dbraw/zinc/56/31/69/556563169.db2.gz HRAUPMROKJWFDM-NRFANRHFSA-N 0 0 429.398 4.586 50 30 IJEARN CC(C)[C@@H]1CN(C(=O)c2cccc(C#N)c2)c2ccccc2N1C(=O)c1cccc(C#N)c1 ZINC000072307938 556563292 /nfs/dbraw/zinc/56/32/92/556563292.db2.gz CXHIGOIBFOEYHC-VWLOTQADSA-N 0 0 434.499 4.762 50 30 IJEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971749 556589630 /nfs/dbraw/zinc/58/96/30/556589630.db2.gz HQQWXDDAMPKXBB-UHFFFAOYSA-N 0 0 447.583 4.933 50 30 IJEARN Cc1ccc(O)c(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4cccs4)c3)CC2)c1 ZINC000032913657 556594631 /nfs/dbraw/zinc/59/46/31/556594631.db2.gz KAPYVDDLQHIZFO-UHFFFAOYSA-N 0 0 444.556 4.653 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2 ZINC000016345752 556601090 /nfs/dbraw/zinc/60/10/90/556601090.db2.gz VVFIYCJBMIZNSO-OAHLLOKOSA-N 0 0 446.370 4.599 50 30 IJEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984123 556603208 /nfs/dbraw/zinc/60/32/08/556603208.db2.gz XIFQDBHPRREISI-UHFFFAOYSA-N 0 0 433.485 4.513 50 30 IJEARN CCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984471 556603882 /nfs/dbraw/zinc/60/38/82/556603882.db2.gz VWMNXLDYIBDGBP-UHFFFAOYSA-N 0 0 449.528 4.916 50 30 IJEARN CCOc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984297 556604086 /nfs/dbraw/zinc/60/40/86/556604086.db2.gz UXKYNZMVXIJEEA-UHFFFAOYSA-N 0 0 435.501 4.744 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1C ZINC000016393149 556604754 /nfs/dbraw/zinc/60/47/54/556604754.db2.gz RGSDHPUKWZTNFR-KBMIEXCESA-N 0 0 430.548 4.596 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000016733238 556632289 /nfs/dbraw/zinc/63/22/89/556632289.db2.gz GKWJDDHHGOFQTN-NRFANRHFSA-N 0 0 443.927 4.662 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000100648417 556639246 /nfs/dbraw/zinc/63/92/46/556639246.db2.gz MUERKKKJXRTXSK-GAJHUEQPSA-N 0 0 442.544 4.538 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016805634 556643601 /nfs/dbraw/zinc/64/36/01/556643601.db2.gz KWMAOKYOIQMNPJ-OAQYLSRUSA-N 0 0 443.927 4.526 50 30 IJEARN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1 ZINC000033011091 556659043 /nfs/dbraw/zinc/65/90/43/556659043.db2.gz XASQMKZWIUIORN-UHFFFAOYSA-N 0 0 431.517 4.836 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000017113598 556668018 /nfs/dbraw/zinc/66/80/18/556668018.db2.gz QIAOOGSJVIGZEX-HNNXBMFYSA-N 0 0 446.370 4.597 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055377 556719213 /nfs/dbraw/zinc/71/92/13/556719213.db2.gz BRBKMOQVYCGFDN-FQEVSTJZSA-N 0 0 433.932 4.756 50 30 biogenic,in-vitro IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccncc2)cc1 ZINC000019644830 556839364 /nfs/dbraw/zinc/83/93/64/556839364.db2.gz RIHPDXNXLIKYNO-CPJSRVTESA-N 0 0 446.547 4.651 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019646075 556840278 /nfs/dbraw/zinc/84/02/78/556840278.db2.gz SIKQKZBBOALQKB-DFBJGRDBSA-N 0 0 447.531 4.629 50 30 IJEARN CCOc1cc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019890892 556939241 /nfs/dbraw/zinc/93/92/41/556939241.db2.gz APLBUJWWEJKPRL-QFIPXVFZSA-N 0 0 446.507 4.688 50 30 IJEARN Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000010696372 557018795 /nfs/dbraw/zinc/01/87/95/557018795.db2.gz FKYYLQSLCMOCPU-UHFFFAOYSA-N 0 0 439.924 4.876 50 30 IJEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccc(F)cc2)Nc2cccc(C)c2)CC1 ZINC000032946276 557031275 /nfs/dbraw/zinc/03/12/75/557031275.db2.gz SJRYRKYGAOWQLH-UHFFFAOYSA-N 0 0 446.526 4.573 50 30 IJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Br)c2)cc1C ZINC000046126721 557038427 /nfs/dbraw/zinc/03/84/27/557038427.db2.gz UUIMXWDBYSCJQF-UHFFFAOYSA-N 0 0 437.341 4.859 50 30 IJEARN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)cc1OC ZINC000046127718 557038688 /nfs/dbraw/zinc/03/86/88/557038688.db2.gz XPTKGYSJKQHENE-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000046133037 557043123 /nfs/dbraw/zinc/04/31/23/557043123.db2.gz SOCQXXNGJZLGAG-KRWDZBQOSA-N 0 0 425.838 4.736 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(OC)c4)nn32)cc1 ZINC000017242790 557043327 /nfs/dbraw/zinc/04/33/27/557043327.db2.gz UCFSCTXIAFOJQG-JOCHJYFZSA-N 0 0 430.508 4.620 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000017287202 557045192 /nfs/dbraw/zinc/04/51/92/557045192.db2.gz PIVWLZMZYKTSPB-OAHLLOKOSA-N 0 0 446.370 4.599 50 30 IJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1 ZINC000033271493 557049522 /nfs/dbraw/zinc/04/95/22/557049522.db2.gz WOQITLMQVKERKA-SFHVURJKSA-N 0 0 428.517 4.585 50 30 IJEARN CCc1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2 ZINC000033317866 557099672 /nfs/dbraw/zinc/09/96/72/557099672.db2.gz TXEQWYIJLFKUAU-UHFFFAOYSA-N 0 0 442.588 4.805 50 30 IJEARN O=C1c2ccccc2N[C@H](c2cn(Cc3c(F)cccc3F)nc2-c2ccccc2)N1O ZINC000017097886 557101206 /nfs/dbraw/zinc/10/12/06/557101206.db2.gz AMBKELWIXNPKDN-QHCPKHFHSA-N 0 0 432.430 4.832 50 30 IJEARN C=CCn1c(SCCCC(=O)Nc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002697163 557119973 /nfs/dbraw/zinc/11/99/73/557119973.db2.gz JQAPIZAJWSUJBO-UHFFFAOYSA-N 0 0 443.594 4.780 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc(Br)cc1 ZINC000004793580 557126377 /nfs/dbraw/zinc/12/63/77/557126377.db2.gz UDXLLTWLSOCOTK-ZDUSSCGKSA-N 0 0 432.343 4.808 50 30 IJEARN CC[C@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663963 557131481 /nfs/dbraw/zinc/13/14/81/557131481.db2.gz NXVOUXPWFHWQQU-JTQLQIEISA-N 0 0 426.489 4.674 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000003146444 557144905 /nfs/dbraw/zinc/14/49/05/557144905.db2.gz NRDABOCYWWTPDD-JOCHJYFZSA-N 0 0 427.541 4.651 50 30 IJEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000009328746 557187256 /nfs/dbraw/zinc/18/72/56/557187256.db2.gz BVUKJXUBSTZJRX-UHFFFAOYSA-N 0 0 448.592 4.731 50 30 IJEARN CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000100914349 557200040 /nfs/dbraw/zinc/20/00/40/557200040.db2.gz BIOYSYONEDKMJZ-LTDXDOBXSA-N 0 0 445.519 4.668 50 30 IJEARN CCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(OC)cc1 ZINC000097466961 557218853 /nfs/dbraw/zinc/21/88/53/557218853.db2.gz COHDXUKTNDSKID-BBNBJWFKSA-N 0 0 433.327 4.787 50 30 IJEARN C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)CC ZINC000011416493 557229024 /nfs/dbraw/zinc/22/90/24/557229024.db2.gz PRKRSISJDCLAEW-OAHLLOKOSA-N 0 0 443.038 4.791 50 30 IJEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OC(C)C ZINC000101141006 557261706 /nfs/dbraw/zinc/26/17/06/557261706.db2.gz DTYQSEQDRLZMKZ-UHFFFAOYSA-N 0 0 445.519 4.542 50 30 biogenic IJEARN COc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000100982280 557280497 /nfs/dbraw/zinc/28/04/97/557280497.db2.gz KMXSDOCGGMZWAS-FLUGPJFHSA-N 0 0 445.500 4.623 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc4c(cc3C)OCO4)C(=O)N2CC)cc1 ZINC000101519904 557290687 /nfs/dbraw/zinc/29/06/87/557290687.db2.gz JJLYNWVIJDTCDV-KDUMPSMXSA-N 0 0 438.505 4.524 50 30 IJEARN C=CCn1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O ZINC000002857351 557313041 /nfs/dbraw/zinc/31/30/41/557313041.db2.gz IXKKDOZPXYETCJ-UHFFFAOYSA-N 0 0 447.314 4.800 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102368806 557318380 /nfs/dbraw/zinc/31/83/80/557318380.db2.gz PKSBZBUTDFOLCF-AYWGPLOBSA-N 0 0 446.478 4.630 50 30 IJEARN C#CCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OC ZINC000002838529 557323774 /nfs/dbraw/zinc/32/37/74/557323774.db2.gz JLACKNHAQMKJMJ-UHFFFAOYSA-N 0 0 441.696 4.886 50 30 IJEARN CCCCCCCn1c2sc3c(c2c(=N)n(Cc2ccco2)c1=O)CC(C)(C)OC3 ZINC000100157986 557337504 /nfs/dbraw/zinc/33/75/04/557337504.db2.gz AUDJNLQELVHMAT-UHFFFAOYSA-N 0 0 429.586 4.807 50 30 IJEARN CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102577226 557355200 /nfs/dbraw/zinc/35/52/00/557355200.db2.gz MMCJKNHOKVGZTP-NRFANRHFSA-N 0 0 429.520 4.765 50 30 IJEARN CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102732224 557371787 /nfs/dbraw/zinc/37/17/87/557371787.db2.gz VIRXOYSPEWSWES-JBCNATCCSA-N 0 0 436.439 4.537 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102735419 557372988 /nfs/dbraw/zinc/37/29/88/557372988.db2.gz OHEPDELVJWIOSI-IXBTYZTBSA-N 0 0 431.513 4.693 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102771258 557381541 /nfs/dbraw/zinc/38/15/41/557381541.db2.gz JBVYEZXSXVCQOM-PMLJWHLSSA-N 0 0 449.890 4.878 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102771260 557381557 /nfs/dbraw/zinc/38/15/57/557381557.db2.gz JBVYEZXSXVCQOM-JVZIKCOHSA-N 0 0 449.890 4.878 50 30 IJEARN CCCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1F ZINC000102770814 557381627 /nfs/dbraw/zinc/38/16/27/557381627.db2.gz SZYOAAYHZWORAA-ROUUACIJSA-N 0 0 426.598 4.583 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102803386 557385587 /nfs/dbraw/zinc/38/55/87/557385587.db2.gz JPZBIHGQCMPGHB-LFVOPCPISA-N 0 0 443.286 4.912 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102803069 557385607 /nfs/dbraw/zinc/38/56/07/557385607.db2.gz LZBCTYNUIBKPOH-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000102801397 557390856 /nfs/dbraw/zinc/39/08/56/557390856.db2.gz MHRSCWLCSGGACG-MRJHHRETSA-N 0 0 435.863 4.681 50 30 IJEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102863419 557403511 /nfs/dbraw/zinc/40/35/11/557403511.db2.gz RTJQYORUCBOHPM-INYZNFKRSA-N 0 0 438.332 4.656 50 30 IJEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000103746105 557441155 /nfs/dbraw/zinc/44/11/55/557441155.db2.gz MJZCBIPKORATTE-SLEBQGDGSA-N 0 0 430.529 4.928 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C#N ZINC000252427204 557462000 /nfs/dbraw/zinc/46/20/00/557462000.db2.gz WJKWNGZKFJRTOB-UHFFFAOYSA-N 0 0 425.832 4.676 50 30 IJEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000044859159 557538338 /nfs/dbraw/zinc/53/83/38/557538338.db2.gz KWKHEFMUQCRJMY-QHCPKHFHSA-N 0 0 442.519 4.802 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000044859321 557538512 /nfs/dbraw/zinc/53/85/12/557538512.db2.gz CANIBTTWEMGACM-XMMPIXPASA-N 0 0 442.519 4.783 50 30 IJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000045940360 557548825 /nfs/dbraw/zinc/54/88/25/557548825.db2.gz DSJLJBBIPGKXEW-UHFFFAOYSA-N 0 0 430.508 4.506 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002977935 557667002 /nfs/dbraw/zinc/66/70/02/557667002.db2.gz WHFRKGMDZXFBIA-JOCHJYFZSA-N 0 0 434.521 4.660 50 30 IJEARN N#Cc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc1 ZINC000000885281 557851323 /nfs/dbraw/zinc/85/13/23/557851323.db2.gz BVPRTIAHVWEJLU-UHFFFAOYSA-N 0 0 440.450 4.863 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1C1CCCCC1 ZINC000000882925 557851411 /nfs/dbraw/zinc/85/14/11/557851411.db2.gz DZJRWJIKAPPDDA-UHFFFAOYSA-N 0 0 429.615 4.888 50 30 IJEARN N#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 ZINC000000887880 557857805 /nfs/dbraw/zinc/85/78/05/557857805.db2.gz UVASRTKYTLEFCW-UHFFFAOYSA-N 0 0 426.501 4.693 50 30 IJEARN CCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N ZINC000008686949 562962885 /nfs/dbraw/zinc/96/28/85/562962885.db2.gz SMIPMVPBCNDYAV-UHFFFAOYSA-N 0 0 438.427 4.803 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(OC)c1 ZINC000001079975 568657019 /nfs/dbraw/zinc/65/70/19/568657019.db2.gz VUWPUHKEZLWXHU-CTNGQTDRSA-N 0 0 433.426 4.946 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(-c3c(C#N)c4nc5ccccc5n4c(N)c3C#N)o2)cc1 ZINC000001097684 568658825 /nfs/dbraw/zinc/65/88/25/568658825.db2.gz DACRIKWWTSEXGI-UHFFFAOYSA-N 0 0 447.454 4.917 50 30 IJEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000003286801 568744972 /nfs/dbraw/zinc/74/49/72/568744972.db2.gz WUPHLPACTCKDNU-SFHVURJKSA-N 0 0 436.581 4.575 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccs1 ZINC000003619498 568751528 /nfs/dbraw/zinc/75/15/28/568751528.db2.gz LOBROXZGAJTWPV-UHFFFAOYSA-N 0 0 435.372 4.686 50 30 IJEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000101238389 568803982 /nfs/dbraw/zinc/80/39/82/568803982.db2.gz IHHYPVVWIYZTOJ-KRWDZBQOSA-N 0 0 445.972 4.732 50 30 IJEARN CCOC(=O)C(C)(C)Oc1ccc(/C=C2/Oc3c(c(OC)cc(OC)c3Cl)C2=O)cc1 ZINC000211764988 568807324 /nfs/dbraw/zinc/80/73/24/568807324.db2.gz PQBZHUJYZBRYTM-GZTJUZNOSA-N 0 0 446.883 4.694 50 30 IJEARN C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009056804 568817828 /nfs/dbraw/zinc/81/78/28/568817828.db2.gz IKCMDFZHDSJASA-FQEVSTJZSA-N 0 0 432.505 4.924 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(OC)cc1 ZINC000009307363 568818440 /nfs/dbraw/zinc/81/84/40/568818440.db2.gz NLGPZSWLGGVFHW-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(C)n1)Nc1ccc(Br)cc1-2 ZINC000009601921 568819159 /nfs/dbraw/zinc/81/91/59/568819159.db2.gz URLMVGNKUSXCOR-QGZVFWFLSA-N 0 0 442.342 4.786 50 30 IJEARN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012571968 568821784 /nfs/dbraw/zinc/82/17/84/568821784.db2.gz KOEVHAHDZMDVMK-QHCPKHFHSA-N 0 0 441.575 4.747 50 30 IJEARN C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC ZINC000013914413 568824590 /nfs/dbraw/zinc/82/45/90/568824590.db2.gz VEGFZQXELFPANI-FQEVSTJZSA-N 0 0 441.915 4.570 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Br)cc1 ZINC000000997570 568832511 /nfs/dbraw/zinc/83/25/11/568832511.db2.gz FHZNTCOVWNPZTJ-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C1=O ZINC000001129482 568833350 /nfs/dbraw/zinc/83/33/50/568833350.db2.gz GLDALVYCVBZTLD-HGLKBHAMSA-N 0 0 426.332 4.857 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1Br ZINC000001147912 568833464 /nfs/dbraw/zinc/83/34/64/568833464.db2.gz WNDZOMQYGBRYFH-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 ZINC000002234294 568834832 /nfs/dbraw/zinc/83/48/32/568834832.db2.gz JTXTVLKJMXXSHE-UHFFFAOYSA-N 0 0 434.302 4.577 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000002218541 568834849 /nfs/dbraw/zinc/83/48/49/568834849.db2.gz BBUYYJHJJQPVRH-UHFFFAOYSA-N 0 0 442.972 4.990 50 30 IJEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N ZINC000226947808 568885510 /nfs/dbraw/zinc/88/55/10/568885510.db2.gz DBPSOLXCJHKVCD-BVSLBCMMSA-N 0 0 437.638 4.710 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(=O)[nH]c2c(Br)cccc12 ZINC000079020525 568922509 /nfs/dbraw/zinc/92/25/09/568922509.db2.gz ULHCXMROBILVPD-UHFFFAOYSA-N 0 0 437.746 4.834 50 30 IJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccco4)n3)sc2C1 ZINC000006764896 568978658 /nfs/dbraw/zinc/97/86/58/568978658.db2.gz LYBVEDYUDWEQDL-GFCCVEGCSA-N 0 0 441.582 4.880 50 30 IJEARN CSc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1 ZINC000065034378 569091918 /nfs/dbraw/zinc/09/19/18/569091918.db2.gz ZVPHATOFBSQVHG-UHFFFAOYSA-N 0 0 430.577 4.670 50 30 IJEARN C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000002128690 569184145 /nfs/dbraw/zinc/18/41/45/569184145.db2.gz FTQXATWVZGELIV-RVSJASMMSA-N 0 0 432.564 4.986 50 30 biogenic IJEARN COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1 ZINC000002553784 569185905 /nfs/dbraw/zinc/18/59/05/569185905.db2.gz SNZDGZGNMRNDTI-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN COC(=O)[C@H](NC(=O)c1ccc(N=Cc2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000252597995 569193384 /nfs/dbraw/zinc/19/33/84/569193384.db2.gz CWYHILHPMCLADW-SPRBNPHMSA-N 0 0 446.547 4.631 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252605686 569194399 /nfs/dbraw/zinc/19/43/99/569194399.db2.gz GLWYDOGHYHVBSF-GOSISDBHSA-N 0 0 431.945 4.637 50 30 IJEARN CN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=Nc1ccc(Cl)cc1 ZINC000252607854 569195283 /nfs/dbraw/zinc/19/52/83/569195283.db2.gz HFLXHEGURSFWHQ-RNTFJXONSA-N 0 0 448.729 4.659 50 30 IJEARN CC(=NOCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1 ZINC000252614719 569197520 /nfs/dbraw/zinc/19/75/20/569197520.db2.gz JMNDCCQINHAKTC-UHFFFAOYSA-N 0 0 432.343 4.640 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)SC1=Nc1c(C)cc(C)cc1C ZINC000252626610 569203396 /nfs/dbraw/zinc/20/33/96/569203396.db2.gz RCAUWMUENXYAIX-LJQANCHMSA-N 0 0 425.529 4.897 50 30 IJEARN C=CCc1cc(/C=C2/SC(=Nc3ccccc3)N(CCCOC)C2=O)cc(OC)c1O ZINC000252628378 569203586 /nfs/dbraw/zinc/20/35/86/569203586.db2.gz SOROETFWHRVLEX-CHLWQFSPSA-N 0 0 438.549 4.770 50 30 IJEARN Cc1ccccc1-n1c(=O)c2ccccc2nc1NN=Cc1ccc(Br)cc1 ZINC000027500115 569216462 /nfs/dbraw/zinc/21/64/62/569216462.db2.gz JQDNALNCAKUGMM-ZVHZXABRSA-N 0 0 433.309 4.903 50 30 IJEARN Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@@H]2c2cnn(-c3ccccc3)n2)cc1C ZINC000002278665 569217956 /nfs/dbraw/zinc/21/79/56/569217956.db2.gz GCPJFEMNIXOLSF-CLJLJLNGSA-N 0 0 425.488 4.786 50 30 IJEARN O=C(NCc1ccc(F)cc1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002280022 569218052 /nfs/dbraw/zinc/21/80/52/569218052.db2.gz LLQFRWJOTVFYSX-UHFFFAOYSA-N 0 0 428.279 4.664 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@H](c1ccc2c(c1)OCCO2)CC(=O)O3 ZINC000253411751 569265844 /nfs/dbraw/zinc/26/58/44/569265844.db2.gz PBEIQOHEVDOHKC-AIRTYWKNSA-N 0 0 426.424 4.515 50 30 biogenic IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000027532721 569266815 /nfs/dbraw/zinc/26/68/15/569266815.db2.gz XYQGLFFBDKGHOP-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2c2ccccc12 ZINC000000650624 569284953 /nfs/dbraw/zinc/28/49/53/569284953.db2.gz MXQPGBMXMOERAC-UHFFFAOYSA-N 0 0 433.562 4.734 50 30 IJEARN C=CCc1ccc(OCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 ZINC000002359760 569286123 /nfs/dbraw/zinc/28/61/23/569286123.db2.gz GAOXFLUFCUBOGR-UHFFFAOYSA-N 0 0 442.515 4.888 50 30 IJEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002377058 569289417 /nfs/dbraw/zinc/28/94/17/569289417.db2.gz DPKHBMHMGVBZPB-WKULSOCRSA-N 0 0 442.567 4.948 50 30 IJEARN COc1ccc(-c2c3c(nc(SCC(=O)OCc4ccccc4)c2C#N)CCC3)cc1 ZINC000008451222 569289887 /nfs/dbraw/zinc/28/98/87/569289887.db2.gz WUFKMHWMNNIESU-UHFFFAOYSA-N 0 0 430.529 4.953 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccs3)ccc2C1=O ZINC000011869348 569303085 /nfs/dbraw/zinc/30/30/85/569303085.db2.gz KKTPBNXPPLOFFQ-JMIUGGIZSA-N 0 0 438.457 4.609 50 30 IJEARN N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)NC1CC1 ZINC000012955870 569305313 /nfs/dbraw/zinc/30/53/13/569305313.db2.gz WLWWWVVSZQHQDN-UHFFFAOYSA-N 0 0 435.515 4.811 50 30 IJEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc(-c4ccccc4)cc1)N(C)CC3)OCO2 ZINC000020410540 569363891 /nfs/dbraw/zinc/36/38/91/569363891.db2.gz YANGYWZWLZPSQB-QHCPKHFHSA-N 0 0 427.500 4.702 50 30 biogenic IJEARN CCNC(=O)COc1ccc(/C=C2/CCc3nc(-c4ccccc4)sc3C2=O)cc1OC ZINC000096314556 569392769 /nfs/dbraw/zinc/39/27/69/569392769.db2.gz SGILZCAJLLWBPE-AQTBWJFISA-N 0 0 448.544 4.546 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052625 569406805 /nfs/dbraw/zinc/40/68/05/569406805.db2.gz DAKXMZMCUOTINR-XDHUDOTRSA-N 0 0 446.503 4.967 50 30 IJEARN Cn1cc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 ZINC000028182704 569408715 /nfs/dbraw/zinc/40/87/15/569408715.db2.gz NKHDKWNKXMSYJM-MXAYSNPKSA-N 0 0 439.467 4.917 50 30 IJEARN CC(C)c1ccccc1N=C1SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000254623453 569413537 /nfs/dbraw/zinc/41/35/37/569413537.db2.gz LSJGXTGGSQMHAK-UHFFFAOYSA-N 0 0 435.549 4.730 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000002662917 569416236 /nfs/dbraw/zinc/41/62/36/569416236.db2.gz SYKPIJFFKLLLMP-VWLOTQADSA-N 0 0 446.572 4.875 50 30 IJEARN Cc1ccccc1C(=O)N[C@@H](Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl ZINC000002688135 569416748 /nfs/dbraw/zinc/41/67/48/569416748.db2.gz CEHUOXHGYGZDQO-KRWDZBQOSA-N 0 0 428.772 4.955 50 30 IJEARN Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002782335 569421207 /nfs/dbraw/zinc/42/12/07/569421207.db2.gz CCDVCYPGCUXLST-VIFPVBQESA-N 0 0 443.317 4.903 50 30 IJEARN Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1[N+](=O)[O-] ZINC000002794331 569421989 /nfs/dbraw/zinc/42/19/89/569421989.db2.gz QGFOIWTVYDINJW-CYBMUJFWSA-N 0 0 449.536 4.767 50 30 IJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3c(C)cccc3C)C2=O)cc1 ZINC000003041235 569438399 /nfs/dbraw/zinc/43/83/99/569438399.db2.gz BMIDLSULHUXQQQ-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1nn(CCC#N)c2c1[P@](=O)(Nc1cccc(C)c1C)N(C)C(c1ccccc1)=N2 ZINC000003199077 569441539 /nfs/dbraw/zinc/44/15/39/569441539.db2.gz LPYMOZMXJTWERK-HKBQPEDESA-N 0 0 432.468 4.676 50 30 IJEARN COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000003219478 569441942 /nfs/dbraw/zinc/44/19/42/569441942.db2.gz RLGFEIHLWATDPN-UHFFFAOYSA-N 0 0 448.500 4.522 50 30 IJEARN CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)-c1ccccc1C2 ZINC000254846157 569450324 /nfs/dbraw/zinc/45/03/24/569450324.db2.gz KJHFQGYMDAKVCP-UHFFFAOYSA-N 0 0 441.350 4.723 50 30 IJEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1 ZINC000032095669 569459807 /nfs/dbraw/zinc/45/98/07/569459807.db2.gz GZGKLRDDIJUOFZ-QFIPXVFZSA-N 0 0 427.504 4.512 50 30 IJEARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2ccccc2C#N)CC1 ZINC000059258445 569460650 /nfs/dbraw/zinc/46/06/50/569460650.db2.gz WMLUZETXVZAXOX-MRXNPFEDSA-N 0 0 441.457 4.506 50 30 IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)c1 ZINC000066437594 569462143 /nfs/dbraw/zinc/46/21/43/569462143.db2.gz HUTJLGVBNVSLBV-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 biogenic IJEARN Cc1c(C#N)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc1C(=O)Nc1ccccc1C ZINC000008445743 569464833 /nfs/dbraw/zinc/46/48/33/569464833.db2.gz HBOLWGQOKOZUDU-UHFFFAOYSA-N 0 0 434.477 4.958 50 30 IJEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n1 ZINC000008725953 569472254 /nfs/dbraw/zinc/47/22/54/569472254.db2.gz MCYPYFUEVNXZJI-GOSISDBHSA-N 0 0 444.560 4.792 50 30 IJEARN Cc1cccc(Nc2nc(N=NCc3ccc(O)cc3)nc(N3CCC(C)CC3)n2)c1C ZINC000008854663 569479602 /nfs/dbraw/zinc/47/96/02/569479602.db2.gz VZCSXCSROXCVBS-MFKUBSTISA-N 0 0 431.544 4.620 50 30 IJEARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)NC1(C#N)CCCCC1 ZINC000008862119 569480108 /nfs/dbraw/zinc/48/01/08/569480108.db2.gz UZBLSUXAQPSNHS-HNNXBMFYSA-N 0 0 434.569 4.585 50 30 IJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 ZINC000008917982 569486134 /nfs/dbraw/zinc/48/61/34/569486134.db2.gz NWNOWPBQIFIMFN-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccc(F)cc2)c1 ZINC000008921894 569486902 /nfs/dbraw/zinc/48/69/02/569486902.db2.gz KGXCFUARFNLXLX-UUILKARUSA-N 0 0 436.435 4.967 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008980459 569493080 /nfs/dbraw/zinc/49/30/80/569493080.db2.gz XNBTYCDVHUKWRI-IBGZPJMESA-N 0 0 438.480 4.691 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cc(C)nn3-c3ccccc3)c(=O)oc2c1 ZINC000008990705 569495013 /nfs/dbraw/zinc/49/50/13/569495013.db2.gz LJLWBANZEFUXKL-UHFFFAOYSA-N 0 0 443.503 4.732 50 30 IJEARN CCOc1ccccc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O ZINC000008991432 569495250 /nfs/dbraw/zinc/49/52/50/569495250.db2.gz HKPNQLFQNWHMOZ-OYKKKHCWSA-N 0 0 430.456 4.824 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009046764 569498443 /nfs/dbraw/zinc/49/84/43/569498443.db2.gz KZFSOGXBYIYUIM-JOCHJYFZSA-N 0 0 432.451 4.792 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc2c(c1)OCO2)OCO4 ZINC000009058571 569499290 /nfs/dbraw/zinc/49/92/90/569499290.db2.gz YWFXQUPRWGIYQB-SFHVURJKSA-N 0 0 443.499 4.784 50 30 biogenic IJEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009177139 569509671 /nfs/dbraw/zinc/50/96/71/569509671.db2.gz FSZRDGRDFIBLJM-QHCPKHFHSA-N 0 0 444.462 4.564 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009176791 569509708 /nfs/dbraw/zinc/50/97/08/569509708.db2.gz HZFJCZRLTNNTQT-HSZRJFAPSA-N 0 0 442.471 4.724 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009177339 569509728 /nfs/dbraw/zinc/50/97/28/569509728.db2.gz YYSSWXUPMOZIIY-FPOVZHCZSA-N 0 0 425.912 4.660 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009271915 569517866 /nfs/dbraw/zinc/51/78/66/569517866.db2.gz CXICCIOSKHXJLV-IBGZPJMESA-N 0 0 434.319 4.917 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009272882 569518024 /nfs/dbraw/zinc/51/80/24/569518024.db2.gz IXEFLZDEWCBXOM-QFIPXVFZSA-N 0 0 430.435 4.567 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 ZINC000009302108 569520808 /nfs/dbraw/zinc/52/08/08/569520808.db2.gz FCHOMNSEIPEXEG-QGZVFWFLSA-N 0 0 426.519 4.613 50 30 IJEARN COc1ccc(CCNc2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)cc1OC ZINC000009307612 569521389 /nfs/dbraw/zinc/52/13/89/569521389.db2.gz KZLXERTWWCGZGA-UHFFFAOYSA-N 0 0 426.520 4.910 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000009380562 569527976 /nfs/dbraw/zinc/52/79/76/569527976.db2.gz ZBZOREAQRNVJQJ-LJQANCHMSA-N 0 0 438.277 4.821 50 30 IJEARN Cc1c2c(ccc1OS(=O)(=O)c1ccccc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423723 569532996 /nfs/dbraw/zinc/53/29/96/569532996.db2.gz XPIIJDXFDHPRSK-OEAKJJBVSA-N 0 0 445.496 4.871 50 30 IJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000009486747 569539627 /nfs/dbraw/zinc/53/96/27/569539627.db2.gz XMSKRBXKPBYLFE-ZDLGFXPLSA-N 0 0 431.282 4.786 50 30 IJEARN COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cc1 ZINC000009491414 569540340 /nfs/dbraw/zinc/54/03/40/569540340.db2.gz SXFXYJHHUDPIBD-UHFFFAOYSA-N 0 0 434.883 4.523 50 30 IJEARN Cc1cc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c([N+](=O)[O-])cc1C ZINC000009540169 569545788 /nfs/dbraw/zinc/54/57/88/569545788.db2.gz NHZRYYIPEYHPGH-UHFFFAOYSA-N 0 0 445.504 4.923 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1C#N ZINC000009576210 569548065 /nfs/dbraw/zinc/54/80/65/569548065.db2.gz AAIBFGNBKSLQFB-UHFFFAOYSA-N 0 0 447.560 4.917 50 30 IJEARN Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(C#N)cc4)cc3)sc2c1 ZINC000009584321 569549385 /nfs/dbraw/zinc/54/93/85/569549385.db2.gz UKZHNNWQHNPZAT-UHFFFAOYSA-N 0 0 427.485 4.939 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1 ZINC000009597497 569550958 /nfs/dbraw/zinc/55/09/58/569550958.db2.gz JJJZUAPKTOVWEX-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 ZINC000009601090 569551511 /nfs/dbraw/zinc/55/15/11/569551511.db2.gz MAVJUTIQWWZHJQ-JJXNMMKVSA-N 0 0 438.336 4.592 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009601440 569551595 /nfs/dbraw/zinc/55/15/95/569551595.db2.gz VYBZQDHLRJILHQ-IPQBESIJSA-N 0 0 443.956 4.885 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 ZINC000009613784 569553060 /nfs/dbraw/zinc/55/30/60/569553060.db2.gz SBRKPQVPMGHNSU-UHFFFAOYSA-N 0 0 449.717 4.755 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Nc3ccc(F)cc3)s1)CCC2 ZINC000009620542 569553521 /nfs/dbraw/zinc/55/35/21/569553521.db2.gz KGJDPSSFJWODBB-UHFFFAOYSA-N 0 0 431.543 4.573 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000009632361 569553949 /nfs/dbraw/zinc/55/39/49/569553949.db2.gz NNGJJJZVZBOQIC-UHFFFAOYSA-N 0 0 435.509 4.737 50 30 IJEARN CCc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2-c2ccncc2)cc1 ZINC000009632761 569554080 /nfs/dbraw/zinc/55/40/80/569554080.db2.gz BEPHZFKVYUTYID-UHFFFAOYSA-N 0 0 446.561 4.556 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 ZINC000009642734 569555861 /nfs/dbraw/zinc/55/58/61/569555861.db2.gz MTQSDUQUNCMMJV-UHFFFAOYSA-N 0 0 440.714 4.762 50 30 IJEARN N#CCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1 ZINC000010101571 569577835 /nfs/dbraw/zinc/57/78/35/569577835.db2.gz HRISSYUFZDIKGX-NRFANRHFSA-N 0 0 439.943 4.585 50 30 IJEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)OC)c(=O)c1ccccc14 ZINC000008764636 518637379 /nfs/dbraw/zinc/63/73/79/518637379.db2.gz FHVZFWSXEQUBRJ-OAHLLOKOSA-N 0 0 426.472 4.651 50 30 biogenic IJEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC ZINC000063426661 518663521 /nfs/dbraw/zinc/66/35/21/518663521.db2.gz DCXYEWBJSCNEGI-ISMPLQNFSA-N 0 0 445.600 4.815 50 30 IJEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNCC(=O)OCC ZINC000059415056 518665321 /nfs/dbraw/zinc/66/53/21/518665321.db2.gz TXNXNEYQTWNEIP-ZNXSLFQVSA-N 0 0 445.600 4.817 50 30 biogenic IJEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)CC(C)C ZINC000036052173 518758764 /nfs/dbraw/zinc/75/87/64/518758764.db2.gz BVFSYGOWDZDFMY-UHFFFAOYSA-N 0 0 448.542 4.986 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000001060985 518772264 /nfs/dbraw/zinc/77/22/64/518772264.db2.gz XQCKSJWNHILLJV-UHFFFAOYSA-N 0 0 446.572 4.820 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000012654603 518797352 /nfs/dbraw/zinc/79/73/52/518797352.db2.gz YNMOJNVRXZJUCL-UHFFFAOYSA-N 0 0 448.306 4.889 50 30 IJEARN C=CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c2ccccc2n(C)c1-c1ccccc1 ZINC000009526132 518888326 /nfs/dbraw/zinc/88/83/26/518888326.db2.gz GAMWJJAJELMOAH-MHZLTWQESA-N 0 0 435.527 4.693 50 30 IJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1 ZINC000037557291 518901345 /nfs/dbraw/zinc/90/13/45/518901345.db2.gz YCTZWTNAIZXSAT-DTQAZKPQSA-N 0 0 428.507 4.917 50 30 IJEARN C=CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@H]1c1ccc(F)cc1F ZINC000037576243 518969069 /nfs/dbraw/zinc/96/90/69/518969069.db2.gz VFYCWUNDBFBYMD-KRWDZBQOSA-N 0 0 433.401 4.762 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000021177449 519048880 /nfs/dbraw/zinc/04/88/80/519048880.db2.gz ALIXCSZBDKFUIR-MRXNPFEDSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1 ZINC000064656661 519062013 /nfs/dbraw/zinc/06/20/13/519062013.db2.gz RZOYAHIXVBQLLG-GOSISDBHSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1ccc(-n2cncn2)cc1 ZINC000013102849 519067209 /nfs/dbraw/zinc/06/72/09/519067209.db2.gz SEHFVUHKJZILHX-UHFFFAOYSA-N 0 0 438.531 4.717 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1F ZINC000012409129 519167096 /nfs/dbraw/zinc/16/70/96/519167096.db2.gz IJVCHOLYDVIHCW-UHFFFAOYSA-N 0 0 442.512 4.524 50 30 IJEARN C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2scc(-c3ccccc3)c2c1=O ZINC000009715795 519201556 /nfs/dbraw/zinc/20/15/56/519201556.db2.gz ZCTAYVCVEKIWPY-INIZCTEOSA-N 0 0 439.606 4.804 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)nnc1C1CC1 ZINC000021273880 519209775 /nfs/dbraw/zinc/20/97/75/519209775.db2.gz KFNQKLLAMDQZQR-OAQYLSRUSA-N 0 0 438.984 4.993 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1OC ZINC000009304158 519212722 /nfs/dbraw/zinc/21/27/22/519212722.db2.gz LFGWVJQECNKRMC-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccco1 ZINC000002349158 519216166 /nfs/dbraw/zinc/21/61/66/519216166.db2.gz QHXCHTNSEATFFC-UHFFFAOYSA-N 0 0 433.331 4.526 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)cc1 ZINC000000714517 519220334 /nfs/dbraw/zinc/22/03/34/519220334.db2.gz RMTCMDTXVDOIPO-UHFFFAOYSA-N 0 0 448.470 4.889 50 30 IJEARN C=CCn1c(SCc2nnc(OCC)s2)nc2sc(-c3ccccc3)cc2c1=O ZINC000058157171 519247825 /nfs/dbraw/zinc/24/78/25/519247825.db2.gz JXDOQICGKYVJTD-UHFFFAOYSA-N 0 0 442.591 4.854 50 30 IJEARN C=CCn1c(SCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)nnc1-c1ccoc1C ZINC000024013525 519248813 /nfs/dbraw/zinc/24/88/13/519248813.db2.gz YRBQDJPZUXIWCR-UHFFFAOYSA-N 0 0 439.566 4.502 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccc(OC)cc1 ZINC000012817784 519250380 /nfs/dbraw/zinc/25/03/80/519250380.db2.gz OVRXVXPWFRAUEI-IRXDYDNUSA-N 0 0 434.565 4.598 50 30 IJEARN CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N(CCC#N)c2ccccc2)C1=O ZINC000008763472 519349668 /nfs/dbraw/zinc/34/96/68/519349668.db2.gz SXGYVLFJTSQXHB-XCFXSZPASA-N 0 0 447.585 4.781 50 30 IJEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O ZINC000217677247 519392806 /nfs/dbraw/zinc/39/28/06/519392806.db2.gz HNJAYDHKYZZTDK-FQEVSTJZSA-N 0 0 427.456 4.971 50 30 biogenic IJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000009524322 519679564 /nfs/dbraw/zinc/67/95/64/519679564.db2.gz JCNFOEOLWIRNMR-IBGZPJMESA-N 0 0 438.597 4.539 50 30 IJEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009046734 519781645 /nfs/dbraw/zinc/78/16/45/519781645.db2.gz ZXXKEMOVBCQALU-HSZRJFAPSA-N 0 0 446.478 4.786 50 30 IJEARN CCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1 ZINC000036332320 519988954 /nfs/dbraw/zinc/98/89/54/519988954.db2.gz MBODHUVGZPZRBW-UHFFFAOYSA-N 0 0 426.623 4.629 50 30 IJEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000008398300 520023271 /nfs/dbraw/zinc/02/32/71/520023271.db2.gz LFHHFPOSQMHFET-QINSGFPZSA-N 0 0 427.014 4.799 50 30 IJEARN CCCCCCCCNC(=O)c1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1F ZINC000102770816 520035582 /nfs/dbraw/zinc/03/55/82/520035582.db2.gz SZYOAAYHZWORAA-QZTJIDSGSA-N 0 0 426.598 4.583 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036258143 520539574 /nfs/dbraw/zinc/53/95/74/520539574.db2.gz GUBZUPNDTLVYIG-QGOAFFKASA-N 0 0 425.506 4.556 50 30 IJEARN CCCCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009846422 520561888 /nfs/dbraw/zinc/56/18/88/520561888.db2.gz RXEZSWSRIFNGRJ-SKSQCXPCSA-N 0 0 435.899 4.617 50 30 IJEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(N3CCN(CC)CC3)c(F)c1)O[C@H](C)C2 ZINC000012650935 520790711 /nfs/dbraw/zinc/79/07/11/520790711.db2.gz FKROZMXGMYUWPP-PDFOZTTASA-N 0 0 438.543 4.586 50 30 IJEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000012601439 520805186 /nfs/dbraw/zinc/80/51/86/520805186.db2.gz ACRHZIZJRAUEIW-UHFFFAOYSA-N 0 0 444.557 4.751 50 30 IJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000023382791 520820561 /nfs/dbraw/zinc/82/05/61/520820561.db2.gz DLRFDUUJGMRWRP-QFIPXVFZSA-N 0 0 443.927 4.913 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1Cl ZINC000102497561 520843597 /nfs/dbraw/zinc/84/35/97/520843597.db2.gz PWWSPIRJHVYJMB-HOGKFDNTSA-N 0 0 448.906 4.756 50 30 IJEARN CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000057999381 520858381 /nfs/dbraw/zinc/85/83/81/520858381.db2.gz WQQNRQMMYAWPLF-JQBIEYAESA-N 0 0 431.945 4.637 50 30 IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(F)cccc1Cl ZINC000009517175 521091025 /nfs/dbraw/zinc/09/10/25/521091025.db2.gz URQYDJBJESXYHJ-QRQCRPRQSA-N 0 0 432.875 4.816 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O ZINC000004936773 521118235 /nfs/dbraw/zinc/11/82/35/521118235.db2.gz GTRWYNLHVZBXDV-DZRHBTRISA-N 0 0 425.554 4.728 50 30 IJEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000100822225 521126608 /nfs/dbraw/zinc/12/66/08/521126608.db2.gz MOIRCDVKJLTICA-VYIQYICTSA-N 0 0 446.528 4.764 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006196437 521236224 /nfs/dbraw/zinc/23/62/24/521236224.db2.gz XJFVYXAHXCBSKV-RUZDIDTESA-N 0 0 431.532 4.839 50 30 IJEARN CCOc1ccc2[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nc2c1 ZINC000012539551 521308634 /nfs/dbraw/zinc/30/86/34/521308634.db2.gz SCFOTVDCRVGDEZ-GFCCVEGCSA-N 0 0 426.567 4.750 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCCc1c(C)nn(CC)c1C ZINC000032973337 521850915 /nfs/dbraw/zinc/85/09/15/521850915.db2.gz UJRDWPIFIJUVMO-UHFFFAOYSA-N 0 0 435.547 4.662 50 30 IJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc(OC(F)F)cc3)c2)c1 ZINC000030930893 522190647 /nfs/dbraw/zinc/19/06/47/522190647.db2.gz UFJCZDJCNWGSTI-UHFFFAOYSA-N 0 0 435.426 4.656 50 30 IJEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 ZINC000032984259 522862572 /nfs/dbraw/zinc/86/25/72/522862572.db2.gz OAVOVPYWGLSYJL-UHFFFAOYSA-N 0 0 449.528 4.970 50 30 IJEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc3ccccc3c2)cc1OC ZINC000009883694 523246723 /nfs/dbraw/zinc/24/67/23/523246723.db2.gz IVEOSZPDDASRTR-UHFFFAOYSA-N 0 0 426.476 4.886 50 30 IJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1 ZINC000009007647 523541338 /nfs/dbraw/zinc/54/13/38/523541338.db2.gz FJNYTYLIQLWGIO-UKTHLTGXSA-N 0 0 448.471 4.836 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(F)c2)c1C ZINC000032971698 523638469 /nfs/dbraw/zinc/63/84/69/523638469.db2.gz NWGPHQHHORGOEE-UHFFFAOYSA-N 0 0 427.911 4.710 50 30 IJEARN CN(C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)C1(C#N)CCCCC1 ZINC000013071089 523831607 /nfs/dbraw/zinc/83/16/07/523831607.db2.gz WSCDJOBIAAVILV-UHFFFAOYSA-N 0 0 446.503 4.853 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000021722157 523903917 /nfs/dbraw/zinc/90/39/17/523903917.db2.gz QDUFZIJELHXZHW-XMMPIXPASA-N 0 0 449.551 4.668 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c1OC ZINC000021349628 524135900 /nfs/dbraw/zinc/13/59/00/524135900.db2.gz ICDSNJXJPRGBCV-RCDICMHDSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1 ZINC000036775494 524200537 /nfs/dbraw/zinc/20/05/37/524200537.db2.gz CPBNQHYTXYOQDH-UHFFFAOYSA-N 0 0 445.413 4.633 50 30 IJEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccco1 ZINC000013575261 524282579 /nfs/dbraw/zinc/28/25/79/524282579.db2.gz XJEWCQIKYHTNSE-HXUWFJFHSA-N 0 0 442.475 4.560 50 30 IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 ZINC000013120498 524409862 /nfs/dbraw/zinc/40/98/62/524409862.db2.gz TZNYFFDGTQHBME-UHFFFAOYSA-N 0 0 431.565 4.801 50 30 IJEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)n1 ZINC000100648397 524583434 /nfs/dbraw/zinc/58/34/34/524583434.db2.gz RDXVWBMNPAXHBN-DFBJGRDBSA-N 0 0 439.515 4.983 50 30 IJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013424173 524675987 /nfs/dbraw/zinc/67/59/87/524675987.db2.gz KZAFXHLVGZUMSI-HJOGWXRNSA-N 0 0 427.928 4.747 50 30 IJEARN Cc1ccc(Cl)cc1/N=C1/c2ccccc2N(CN2CCN(c3ccccc3)CC2)C1=O ZINC000001065947 524721889 /nfs/dbraw/zinc/72/18/89/524721889.db2.gz WQOSLCJEEQYVMP-FVDSYPCUSA-N 0 0 444.966 4.896 50 30 IJEARN COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccc(F)cc1Cl ZINC000013142238 524852979 /nfs/dbraw/zinc/85/29/79/524852979.db2.gz WVDWBQCMBSGFFS-UHFFFAOYSA-N 0 0 429.835 4.565 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020133617 525187665 /nfs/dbraw/zinc/18/76/65/525187665.db2.gz IVOZHNPMSJUISW-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN Cc1ccccc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575841 525218784 /nfs/dbraw/zinc/21/87/84/525218784.db2.gz JCCSPPYOXKMQNZ-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(C)C)cc3)C2)cc1OC ZINC000018198070 525233694 /nfs/dbraw/zinc/23/36/94/525233694.db2.gz NOBGRLRSGGDKLE-DFBJGRDBSA-N 0 0 444.535 4.834 50 30 IJEARN Cc1ccccc1O/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000002240140 525277020 /nfs/dbraw/zinc/27/70/20/525277020.db2.gz JDJBNSKFMQJWSH-LSDHQDQOSA-N 0 0 430.323 4.972 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(O)c2)cc1OC ZINC000033324908 525401145 /nfs/dbraw/zinc/40/11/45/525401145.db2.gz GLYPQCYTOJRGJD-WAIKUNEKSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc2c(Cl)c(C(=O)OCC(=O)NC3(C#N)CCCCC3)sc2c1Cl ZINC000021170545 525504681 /nfs/dbraw/zinc/50/46/81/525504681.db2.gz HYVFJVLIRNBSFA-UHFFFAOYSA-N 0 0 441.336 4.716 50 30 IJEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000012845931 525578710 /nfs/dbraw/zinc/57/87/10/525578710.db2.gz FLDSOHWQRBDPST-AWEZNQCLSA-N 0 0 429.546 4.603 50 30 IJEARN Cc1c(C(=O)NO)cccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000020665164 525631565 /nfs/dbraw/zinc/63/15/65/525631565.db2.gz AXORWALJFHPEMW-UHFFFAOYSA-N 0 0 438.549 4.633 50 30 IJEARN C[C@@](C#N)(CCCSc1nc2ccccc2o1)NC(=O)Cc1ccc(OC(F)F)cc1 ZINC000095394622 525737725 /nfs/dbraw/zinc/73/77/25/525737725.db2.gz JJPPKDICSDRSIW-QFIPXVFZSA-N 0 0 445.491 4.943 50 30 IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2F)c1 ZINC000032943416 525782735 /nfs/dbraw/zinc/78/27/35/525782735.db2.gz PAVJXFTZYLKBPO-UHFFFAOYSA-N 0 0 430.483 4.756 50 30 biogenic IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102592970 525979751 /nfs/dbraw/zinc/97/97/51/525979751.db2.gz GPMBIALFYZEGMB-XTNNDJGYSA-N 0 0 429.472 4.533 50 30 IJEARN Cc1cc(Br)cc2c1N(C)C(=O)C2=C1SC(=Nc2ccc(F)cc2)NC1=O ZINC000015015941 526161314 /nfs/dbraw/zinc/16/13/14/526161314.db2.gz BUYBXQSWQKEBIS-PEZBUJJGSA-N 0 0 446.301 4.975 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 ZINC000058156166 526276942 /nfs/dbraw/zinc/27/69/42/526276942.db2.gz SPYHVLURMNIYCI-DEOSSOPVSA-N 0 0 436.506 4.725 50 30 IJEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013648229 526428919 /nfs/dbraw/zinc/42/89/19/526428919.db2.gz MISWXHBZPCERRM-PXLXIMEGSA-N 0 0 428.271 4.821 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1nccs1 ZINC000021722755 526827124 /nfs/dbraw/zinc/82/71/24/526827124.db2.gz KZCOELMAWXJVJJ-OAQYLSRUSA-N 0 0 436.562 4.824 50 30 IJEARN Clc1ccc(Cl)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000008397862 526953276 /nfs/dbraw/zinc/95/32/76/526953276.db2.gz LIEGHZWHMBWYRD-OEAKJJBVSA-N 0 0 434.375 4.605 50 30 IJEARN O=C1C[C@@H](c2ccc(OCc3cccc(F)c3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000020745126 527023191 /nfs/dbraw/zinc/02/31/91/527023191.db2.gz GMBVWCPYGIYDHX-NRFANRHFSA-N 0 0 428.415 4.769 50 30 IJEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(I)cc1 ZINC000012375319 527043731 /nfs/dbraw/zinc/04/37/31/527043731.db2.gz OHPLPIFYGHYHIZ-NTEUORMPSA-N 0 0 440.693 4.836 50 30 IJEARN O=C1[C@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 ZINC000018227847 527116306 /nfs/dbraw/zinc/11/63/06/527116306.db2.gz ADOPIQMSCCFUHR-XHEFNCKESA-N 0 0 442.949 4.906 50 30 IJEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020558987 527133116 /nfs/dbraw/zinc/13/31/16/527133116.db2.gz YLIVEOACUSEJPO-PXLXIMEGSA-N 0 0 438.936 4.504 50 30 IJEARN O=C1c2ccccc2C2=C1[C@H](c1ccccc1)c1c(=O)nc(N3CCc4ccccc43)[nH]c1N2 ZINC000040382626 527133522 /nfs/dbraw/zinc/13/35/22/527133522.db2.gz VTUDKJDOFPUYKB-NRFANRHFSA-N 0 0 444.494 4.629 50 30 IJEARN FC(F)(F)C(=NCc1ccco1)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1 ZINC000013302339 527661991 /nfs/dbraw/zinc/66/19/91/527661991.db2.gz BNLJGQFDQAWNGQ-UHFFFAOYSA-N 0 0 429.609 4.825 50 30 IJEARN FC(F)(F)C(F)(F)CO[C@](F)(Br)[C@@](F)(Br)C(F)(F)F ZINC000095676727 527662657 /nfs/dbraw/zinc/66/26/57/527662657.db2.gz XLBTXLUOMWOOEO-IMJSIDKUSA-N 0 0 439.869 4.842 50 30 IJEARN COC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1C ZINC000000659945 555526426 /nfs/dbraw/zinc/52/64/26/555526426.db2.gz MUVZFLPTCDVBQZ-WPWMEQJKSA-N 0 0 431.536 4.776 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000000702991 555543620 /nfs/dbraw/zinc/54/36/20/555543620.db2.gz UXHKDWWZLOERGX-QFIPXVFZSA-N 0 0 445.427 4.519 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000822766 555564127 /nfs/dbraw/zinc/56/41/27/555564127.db2.gz YNPLALOYFKNWLX-CYFREDJKSA-N 0 0 446.503 4.908 50 30 IJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@@H]3c3ccccc3)oc21 ZINC000001052688 555613626 /nfs/dbraw/zinc/61/36/26/555613626.db2.gz UOFWHSPESMNBHH-HXUWFJFHSA-N 0 0 430.416 4.521 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 ZINC000001066054 555618324 /nfs/dbraw/zinc/61/83/24/555618324.db2.gz FRFPCUNGVLQVDD-DVECYGJZSA-N 0 0 430.548 4.914 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 ZINC000001066048 555618384 /nfs/dbraw/zinc/61/83/84/555618384.db2.gz FRFPCUNGVLQVDD-NTKDMRAZSA-N 0 0 430.548 4.914 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000001117400 555635210 /nfs/dbraw/zinc/63/52/10/555635210.db2.gz WZATXBOLVFYMNM-HNAYVOBHSA-N 0 0 432.303 4.751 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001121251 555637867 /nfs/dbraw/zinc/63/78/67/555637867.db2.gz GHBGSLKJPAOSOD-QHCPKHFHSA-N 0 0 446.503 4.523 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000001156027 555658711 /nfs/dbraw/zinc/65/87/11/555658711.db2.gz HTHOYZSKPHBSCV-HSZRJFAPSA-N 0 0 439.552 4.938 50 30 IJEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 ZINC000001456944 555699949 /nfs/dbraw/zinc/69/99/49/555699949.db2.gz UQNNQKRYIWEKHN-IQGLISFBSA-N 0 0 447.531 4.714 50 30 IJEARN Cc1c(C)c(C(=O)OC(C)(C)C)[nH]c1/C=N/N=C/c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C ZINC000001617897 555706173 /nfs/dbraw/zinc/70/61/73/555706173.db2.gz SQLFWOSEKVSTFB-KOZSXFMUSA-N 0 0 442.560 4.940 50 30 IJEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501862 555784561 /nfs/dbraw/zinc/78/45/61/555784561.db2.gz NOEPGUSWLBDBRC-FQEVSTJZSA-N 0 0 447.516 4.503 50 30 IJEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 ZINC000002747288 555809534 /nfs/dbraw/zinc/80/95/34/555809534.db2.gz DSVVHXAAKQZSNS-YYADALCUSA-N 0 0 431.920 4.695 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000002758245 555811739 /nfs/dbraw/zinc/81/17/39/555811739.db2.gz YPPVYBBMYQKBCC-QHCPKHFHSA-N 0 0 437.923 4.930 50 30 IJEARN COCCN1C(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 ZINC000002777446 555818378 /nfs/dbraw/zinc/81/83/78/555818378.db2.gz NPXHYXSLBQMEGF-YACCPEJUSA-N 0 0 426.538 4.733 50 30 IJEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002955846 555866655 /nfs/dbraw/zinc/86/66/55/555866655.db2.gz BYUUJROJTWIHID-QHCPKHFHSA-N 0 0 437.561 4.974 50 30 IJEARN ClC(Cl)(Cl)C(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1 ZINC000003122835 555889289 /nfs/dbraw/zinc/88/92/89/555889289.db2.gz INXAGJIAAKLIMV-QZTJIDSGSA-N 0 0 429.727 4.744 50 30 IJEARN N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2Cl)NC1=O ZINC000034868898 555925799 /nfs/dbraw/zinc/92/57/99/555925799.db2.gz XHRXFYNXLQEAGP-YBEGLDIGSA-N 0 0 448.729 4.896 50 30 IJEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(SC)cc4)cs3)cc2C1=O ZINC000010555354 555977673 /nfs/dbraw/zinc/97/76/73/555977673.db2.gz YSANXKTUQYXODT-UHFFFAOYSA-N 0 0 435.530 4.566 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385132 556161243 /nfs/dbraw/zinc/16/12/43/556161243.db2.gz ROVSFDMUZJHHOP-IPQBESIJSA-N 0 0 445.972 4.946 50 30 IJEARN CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008452354 556182763 /nfs/dbraw/zinc/18/27/63/556182763.db2.gz MKEOJIVWPDXRRH-HPJGCCTDSA-N 0 0 430.913 4.759 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008837129 556225942 /nfs/dbraw/zinc/22/59/42/556225942.db2.gz GFKYRXUHPGBVOH-QFIPXVFZSA-N 0 0 428.444 4.682 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009046695 556243266 /nfs/dbraw/zinc/24/32/66/556243266.db2.gz FAKXEQWJDSSBJO-QFIPXVFZSA-N 0 0 432.476 4.549 50 30 IJEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009069183 556245163 /nfs/dbraw/zinc/24/51/63/556245163.db2.gz ZIZMGODUDKAFJA-OAQYLSRUSA-N 0 0 434.517 4.710 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009270442 556270713 /nfs/dbraw/zinc/27/07/13/556270713.db2.gz GLCAZYVWBYZTPT-QFIPXVFZSA-N 0 0 437.536 4.608 50 30 IJEARN COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(Cl)c1O ZINC000009311683 556279977 /nfs/dbraw/zinc/27/99/77/556279977.db2.gz JRIGJUAOAUGKDS-AUWJEWJLSA-N 0 0 439.718 4.708 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357139 556285087 /nfs/dbraw/zinc/28/50/87/556285087.db2.gz YYVKWOWCOIWTQU-HSZRJFAPSA-N 0 0 429.472 4.795 50 30 IJEARN O/N=C1\C[C@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1 ZINC000015085765 556502292 /nfs/dbraw/zinc/50/22/92/556502292.db2.gz VKKWQGOIAYICRL-RBQZNYSASA-N 0 0 444.531 4.864 50 30 IJEARN Cc1cc(OCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C(C)C)cc1Cl ZINC000015279992 556516126 /nfs/dbraw/zinc/51/61/26/556516126.db2.gz IIGLNABCUQANDJ-UHFFFAOYSA-N 0 0 446.906 4.780 50 30 IJEARN NC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c2ccccc21 ZINC000015931706 556565473 /nfs/dbraw/zinc/56/54/73/556565473.db2.gz GKRYDDVKKYVKLO-ZQQCWGMFSA-N 0 0 444.560 4.673 50 30 IJEARN O=[N+]([O-])c1cc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F ZINC000016130106 556584812 /nfs/dbraw/zinc/58/48/12/556584812.db2.gz BWXCCOXENPWLTQ-UHFFFAOYSA-N 0 0 432.273 4.572 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccccc2OC)c1C ZINC000032971768 556589530 /nfs/dbraw/zinc/58/95/30/556589530.db2.gz MXNQFTMNFBAPKG-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cccc(C)c2C)c1C ZINC000032972258 556590053 /nfs/dbraw/zinc/59/00/53/556590053.db2.gz ZYWAKCPFWDXBLD-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972821 556591526 /nfs/dbraw/zinc/59/15/26/556591526.db2.gz WQFDHXIBRREVQA-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCCc1c(C)nn(CC)c1C ZINC000032973344 556593890 /nfs/dbraw/zinc/59/38/90/556593890.db2.gz ICQQKBVBEYZCDK-UHFFFAOYSA-N 0 0 447.583 4.531 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(C)cc1C ZINC000032973571 556594546 /nfs/dbraw/zinc/59/45/46/556594546.db2.gz HRDFXFSZCZZEKB-UHFFFAOYSA-N 0 0 435.547 4.542 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(C)c1C ZINC000032973703 556595602 /nfs/dbraw/zinc/59/56/02/556595602.db2.gz FLMQENGYSNOCJL-UHFFFAOYSA-N 0 0 431.584 4.711 50 30 IJEARN CCOc1c(O)ccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1[N+](=O)[O-] ZINC000016267722 556595898 /nfs/dbraw/zinc/59/58/98/556595898.db2.gz WZSITKMSMMVDAB-NVNXTCNLSA-N 0 0 433.873 4.553 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984472 556603815 /nfs/dbraw/zinc/60/38/15/556603815.db2.gz OAXSUBKMWTTXFN-UHFFFAOYSA-N 0 0 449.528 4.970 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984349 556604318 /nfs/dbraw/zinc/60/43/18/556604318.db2.gz GQXIOVAWDYLPOI-UHFFFAOYSA-N 0 0 436.508 4.850 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 ZINC000017044543 556654121 /nfs/dbraw/zinc/65/41/21/556654121.db2.gz JCEXAUPUQFHVJN-QHCPKHFHSA-N 0 0 437.536 4.645 50 30 IJEARN O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097353 556661441 /nfs/dbraw/zinc/66/14/41/556661441.db2.gz UJTHIHCNSPWZIX-GXTWGEPZSA-N 0 0 431.275 4.906 50 30 IJEARN COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100758000 556666518 /nfs/dbraw/zinc/66/65/18/556666518.db2.gz JRFQRNYRDJIERT-UHFFFAOYSA-N 0 0 426.509 4.959 50 30 IJEARN O=C1CCCC2=C1[C@@H](c1cccs1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177787 556671795 /nfs/dbraw/zinc/67/17/95/556671795.db2.gz OXZGJQPBCXKQKY-GOSISDBHSA-N 0 0 439.537 4.827 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2CC)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000018098751 556683874 /nfs/dbraw/zinc/68/38/74/556683874.db2.gz BONCMVSCQSMKKF-AGHKFTSRSA-N 0 0 435.549 4.598 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252622491 556692866 /nfs/dbraw/zinc/69/28/66/556692866.db2.gz NWKVQUNSCOJKJS-KWKLDLJFSA-N 0 0 440.521 4.592 50 30 IJEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000013726779 556718418 /nfs/dbraw/zinc/71/84/18/556718418.db2.gz FRHZSGAXZJUFHT-IBGZPJMESA-N 0 0 440.908 4.584 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019315101 556735955 /nfs/dbraw/zinc/73/59/55/556735955.db2.gz KRPIXTIYOPISTG-QHCPKHFHSA-N 0 0 439.552 4.794 50 30 IJEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019798107 556916776 /nfs/dbraw/zinc/91/67/76/556916776.db2.gz QGFRCKJQNIWGBD-QHCPKHFHSA-N 0 0 425.525 4.548 50 30 IJEARN COc1cccc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943278 557018172 /nfs/dbraw/zinc/01/81/72/557018172.db2.gz LWCQBLTZOFOEFO-UHFFFAOYSA-N 0 0 426.520 4.926 50 30 IJEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1 ZINC000033271652 557049743 /nfs/dbraw/zinc/04/97/43/557049743.db2.gz XEPRTYMUBNOHQR-GOSISDBHSA-N 0 0 446.532 4.838 50 30 IJEARN C=CCN1c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2-c2ccccc2S1(=O)=O ZINC000033271939 557050344 /nfs/dbraw/zinc/05/03/44/557050344.db2.gz GOFNVQZJICZQNV-UHFFFAOYSA-N 0 0 432.501 4.503 50 30 IJEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NC[C@@H]1CCCO1 ZINC000033324443 557106311 /nfs/dbraw/zinc/10/63/11/557106311.db2.gz NUQLSVGEZZOSBT-HNNXBMFYSA-N 0 0 444.285 4.739 50 30 IJEARN Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000033347538 557123075 /nfs/dbraw/zinc/12/30/75/557123075.db2.gz KFUYICSGCRCEFE-UUYOSTAYSA-N 0 0 429.501 4.908 50 30 IJEARN N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc43)n2C[C@@H]2CCCO2)c(F)c1 ZINC000014707573 557124526 /nfs/dbraw/zinc/12/45/26/557124526.db2.gz CCDAKJKEPMCROS-KRWDZBQOSA-N 0 0 433.512 4.908 50 30 IJEARN CC(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000017967749 557134087 /nfs/dbraw/zinc/13/40/87/557134087.db2.gz YTPXJHDTZMTBKU-SLEBQGDGSA-N 0 0 446.528 4.886 50 30 IJEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2ccc(C)o2)C1=O ZINC000000686496 557136381 /nfs/dbraw/zinc/13/63/81/557136381.db2.gz VENHKXANGCOQRA-QGOAFFKASA-N 0 0 439.533 4.747 50 30 IJEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009983544 557141941 /nfs/dbraw/zinc/14/19/41/557141941.db2.gz CTTOXBWNMIYTSY-LJQANCHMSA-N 0 0 425.579 4.780 50 30 IJEARN CC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1Cl ZINC000010946865 557146721 /nfs/dbraw/zinc/14/67/21/557146721.db2.gz AWKAGDPGKDWSIG-GFCCVEGCSA-N 0 0 430.961 4.940 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000016399791 557150485 /nfs/dbraw/zinc/15/04/85/557150485.db2.gz OBTMPLBPPALFSK-FYSMJZIKSA-N 0 0 442.544 4.538 50 30 IJEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(F)cc2)n1 ZINC000016957256 557158754 /nfs/dbraw/zinc/15/87/54/557158754.db2.gz UYVRSWDUGMBWRP-UHFFFAOYSA-N 0 0 445.502 4.546 50 30 IJEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000100822243 557188476 /nfs/dbraw/zinc/18/84/76/557188476.db2.gz FAHXMXYJADTHIA-CLCOLTQESA-N 0 0 438.530 4.517 50 30 IJEARN N#Cc1nc2c(nc1C#N)n(-c1ccc(Cl)cc1)c(N)c2-c1nc2ccccc2s1 ZINC000000790644 557196536 /nfs/dbraw/zinc/19/65/36/557196536.db2.gz GCBWQTATMSRLRY-UHFFFAOYSA-N 0 0 427.880 4.676 50 30 IJEARN N#Cc1c2c(sc1NC(=O)COc1ccc3c(c1)oc(=O)cc3-c1ccccc1)CCC2 ZINC000000812736 557237928 /nfs/dbraw/zinc/23/79/28/557237928.db2.gz ABRQZQXQAOOSDI-UHFFFAOYSA-N 0 0 442.496 4.899 50 30 IJEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(C)C)cc4)CC3=O)n2)cc1OC ZINC000018127581 557242089 /nfs/dbraw/zinc/24/20/89/557242089.db2.gz BAHXZFUQLZILBD-UHFFFAOYSA-N 0 0 435.549 4.667 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000026779488 557248512 /nfs/dbraw/zinc/24/85/12/557248512.db2.gz BBARPQNVSPAMER-HSZRJFAPSA-N 0 0 428.488 4.880 50 30 IJEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccccc1 ZINC000101224569 557263733 /nfs/dbraw/zinc/26/37/33/557263733.db2.gz XGSJNCTVUFUYCB-JRLDGGGSSA-N 0 0 445.338 4.953 50 30 IJEARN N#C[C@@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F ZINC000100957994 557280038 /nfs/dbraw/zinc/28/00/38/557280038.db2.gz UYAKDDDHGRMLKH-NUNKFHFFSA-N 0 0 433.318 4.734 50 30 IJEARN Nc1oc(-c2ccccc2F)nc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o1 ZINC000101411828 557284447 /nfs/dbraw/zinc/28/44/47/557284447.db2.gz NTRGAZVQPGLODR-UHFFFAOYSA-N 0 0 446.229 4.740 50 30 IJEARN CC(Nc1ccc(NC(C)=C2C(=O)CC(C)(C)CC2=O)cc1)=C1C(=O)CC(C)(C)CC1=O ZINC000101392097 557292288 /nfs/dbraw/zinc/29/22/88/557292288.db2.gz BNTVNDGSHDJWJH-UHFFFAOYSA-N 0 0 436.552 4.975 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC ZINC000014085137 557299912 /nfs/dbraw/zinc/29/99/12/557299912.db2.gz SXHIJNJZQMIQTG-HZPDHXFCSA-N 0 0 440.544 4.637 50 30 IJEARN C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000014183313 557313599 /nfs/dbraw/zinc/31/35/99/557313599.db2.gz ARLVFDKUSVSKRL-LBPRGKRZSA-N 0 0 443.985 4.910 50 30 IJEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)cc1 ZINC000014181016 557313650 /nfs/dbraw/zinc/31/36/50/557313650.db2.gz UYFMYEXOUTYGGK-UHFFFAOYSA-N 0 0 448.526 4.838 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O ZINC000102522197 557352961 /nfs/dbraw/zinc/35/29/61/557352961.db2.gz SFVKVNQDHBYUPI-MOBKVPTQSA-N 0 0 449.890 4.989 50 30 IJEARN C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1)c1ccccc1 ZINC000102703729 557366108 /nfs/dbraw/zinc/36/61/08/557366108.db2.gz QUJKLQMUQPLXGG-HDAAZOAOSA-N 0 0 427.552 4.597 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102798365 557389149 /nfs/dbraw/zinc/38/91/49/557389149.db2.gz OIUVGBDUWFNQEL-SBXHHDGASA-N 0 0 443.499 4.937 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102798445 557389161 /nfs/dbraw/zinc/38/91/61/557389161.db2.gz HMFYRQMFERGMMH-HOGKFDNTSA-N 0 0 449.890 4.984 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102857431 557398883 /nfs/dbraw/zinc/39/88/83/557398883.db2.gz QBPJPOLIVOYSBP-AYWGPLOBSA-N 0 0 446.478 4.631 50 30 IJEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102868000 557404743 /nfs/dbraw/zinc/40/47/43/557404743.db2.gz LRPZNFFPRPXURC-MRJHHRETSA-N 0 0 437.879 4.954 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102928596 557410713 /nfs/dbraw/zinc/41/07/13/557410713.db2.gz KVEBKNMIVTVMLM-ZHHPLPSFSA-N 0 0 429.472 4.547 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102930739 557412297 /nfs/dbraw/zinc/41/22/97/557412297.db2.gz KFIAOMMIUNWASG-SBXHHDGASA-N 0 0 442.515 4.801 50 30 IJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000103098303 557419995 /nfs/dbraw/zinc/41/99/95/557419995.db2.gz JSQQSCLGBSVVMK-LFVOPCPISA-N 0 0 444.325 4.680 50 30 IJEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1cccc(Cl)c1 ZINC000045939516 557548388 /nfs/dbraw/zinc/54/83/88/557548388.db2.gz IFZBWFRLTXEVOT-UHFFFAOYSA-N 0 0 429.307 4.604 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 ZINC000002978090 557659209 /nfs/dbraw/zinc/65/92/09/557659209.db2.gz JOHNVDKDDXBDSE-SFHVURJKSA-N 0 0 426.885 4.702 50 30 IJEARN N#Cc1cccc(N(Cc2coc(-c3ccc(F)cc3)n2)S(=O)(=O)c2ccccc2)c1 ZINC000024987389 557806634 /nfs/dbraw/zinc/80/66/34/557806634.db2.gz SJFZWASTEQXGHO-UHFFFAOYSA-N 0 0 433.464 4.748 50 30 IJEARN C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1)c1ccccc1 ZINC000226965462 557811248 /nfs/dbraw/zinc/81/12/48/557811248.db2.gz QUJKLQMUQPLXGG-JTJHWIPRSA-N 0 0 427.552 4.597 50 30 IJEARN COCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)sc2cccc(F)c21 ZINC000018529137 557829354 /nfs/dbraw/zinc/82/93/54/557829354.db2.gz QIUAZWACZJXCNT-LLVKDONJSA-N 0 0 446.887 4.896 50 30 IJEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000000702588 562918999 /nfs/dbraw/zinc/91/89/99/562918999.db2.gz LAPPECMHNVXWLR-JOCHJYFZSA-N 0 0 433.529 4.886 50 30 IJEARN CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001834062 562924833 /nfs/dbraw/zinc/92/48/33/562924833.db2.gz QFJOUTDTNUBBFA-QFIPXVFZSA-N 0 0 439.562 4.802 50 30 IJEARN CCCc1cc(N2CCN(Cc3ccc(F)cc3)CC2)n2c3ccccc3nc2c1C#N ZINC000020079540 563023469 /nfs/dbraw/zinc/02/34/69/563023469.db2.gz YYJPTKPEJFUGSQ-UHFFFAOYSA-N 0 0 427.527 4.773 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(OC)c1 ZINC000001079978 568657066 /nfs/dbraw/zinc/65/70/66/568657066.db2.gz VUWPUHKEZLWXHU-PZJWPPBQSA-N 0 0 433.426 4.946 50 30 IJEARN Cc1ccc(C(=O)C2=C(N3CCOCC3)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000001100463 568658031 /nfs/dbraw/zinc/65/80/31/568658031.db2.gz BOLZHKXHNHTRLF-RUZDIDTESA-N 0 0 438.527 4.552 50 30 IJEARN CCS(=O)(=O)CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000001143676 568661109 /nfs/dbraw/zinc/66/11/09/568661109.db2.gz ONUNCRDPSYKFIY-UHFFFAOYSA-N 0 0 438.574 4.823 50 30 IJEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4c(F)cccc4F)c3)C2=O)cc1 ZINC000034735458 568737576 /nfs/dbraw/zinc/73/75/76/568737576.db2.gz IQXKFLKVWIEIMO-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4c(F)cccc4F)cc3)C2=O)c1 ZINC000034734344 568737577 /nfs/dbraw/zinc/73/75/77/568737577.db2.gz WGGORSIAJIMIQX-UHFFFAOYSA-N 0 0 446.457 4.921 50 30 IJEARN C=CCN(C(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1nc(-c2ccccc2)cs1 ZINC000019203885 568795280 /nfs/dbraw/zinc/79/52/80/568795280.db2.gz SJAFNOVMZFEUIX-UHFFFAOYSA-N 0 0 439.924 4.981 50 30 IJEARN N#Cc1c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 ZINC000084387784 568797690 /nfs/dbraw/zinc/79/76/90/568797690.db2.gz UIWIRVKKFGDDJY-HNNXBMFYSA-N 0 0 427.957 4.643 50 30 IJEARN C=CCn1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 ZINC000011821402 568820925 /nfs/dbraw/zinc/82/09/25/568820925.db2.gz XHMJDJYKDSFHBR-HSZRJFAPSA-N 0 0 431.540 4.558 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000015012847 568827902 /nfs/dbraw/zinc/82/79/02/568827902.db2.gz FERJEOCGMIHHDF-WOJGMQOQSA-N 0 0 431.872 4.736 50 30 IJEARN C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000016694301 568830032 /nfs/dbraw/zinc/83/00/32/568830032.db2.gz VVCZBMCPCXGDTR-UHFFFAOYSA-N 0 0 426.563 4.686 50 30 IJEARN C=C(C)COc1ccccc1/C=C1\N=C(c2ccc(I)cc2)OC1=O ZINC000000651610 568832038 /nfs/dbraw/zinc/83/20/38/568832038.db2.gz QEDQIVYBAKICKW-BOPFTXTBSA-N 0 0 445.256 4.591 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000909617 568832612 /nfs/dbraw/zinc/83/26/12/568832612.db2.gz KGEDVCGVFTXUHA-UHFFFAOYSA-N 0 0 425.579 4.562 50 30 IJEARN C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000001112587 568833271 /nfs/dbraw/zinc/83/32/71/568833271.db2.gz DSQLQCOBYPNCFS-UHFFFAOYSA-N 0 0 426.563 4.506 50 30 IJEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000001506174 568834308 /nfs/dbraw/zinc/83/43/08/568834308.db2.gz QSEYNUDVAPFBDJ-WPWMEQJKSA-N 0 0 427.504 4.823 50 30 IJEARN C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O ZINC000002310138 568835181 /nfs/dbraw/zinc/83/51/81/568835181.db2.gz MFSPGEHZTKEXKW-LTGZKZEYSA-N 0 0 439.968 4.697 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000015882809 568857451 /nfs/dbraw/zinc/85/74/51/568857451.db2.gz ZMPLJVAOQAOECL-UHFFFAOYSA-N 0 0 431.801 4.693 50 30 IJEARN COCCN(CC(=O)Nc1cccc(C)c1C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000013010773 568900099 /nfs/dbraw/zinc/90/00/99/568900099.db2.gz VIABCACIPPMDMN-UHFFFAOYSA-N 0 0 427.548 4.929 50 30 IJEARN COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)c1C#N ZINC000016448610 568903407 /nfs/dbraw/zinc/90/34/07/568903407.db2.gz XAQVICWFMMKJQL-ICSRJNTNSA-N 0 0 435.574 4.502 50 30 IJEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)c2ccccc2c1O ZINC000001776132 568906432 /nfs/dbraw/zinc/90/64/32/568906432.db2.gz HECXRRMJNBXEOV-ZMOGYAJESA-N 0 0 436.309 4.853 50 30 IJEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000001793024 568908016 /nfs/dbraw/zinc/90/80/16/568908016.db2.gz XJQUCDUXTRNQLD-NWIBBQCFSA-N 0 0 429.517 4.595 50 30 IJEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cccc(SC)c2)CC1 ZINC000065034337 569091810 /nfs/dbraw/zinc/09/18/10/569091810.db2.gz VTRXZTHSMAEMLL-UHFFFAOYSA-N 0 0 432.549 4.692 50 30 IJEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N)c1ccccc1 ZINC000036627680 569126318 /nfs/dbraw/zinc/12/63/18/569126318.db2.gz BIHSCBBIEUYMDP-KRWDZBQOSA-N 0 0 436.537 4.561 50 30 IJEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(Br)cc1)c1ccccc1 ZINC000016856858 569165027 /nfs/dbraw/zinc/16/50/27/569165027.db2.gz IIZGTLDAHCEJBQ-UHFFFAOYSA-N 0 0 427.342 4.594 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)cc1OC ZINC000016960100 569168107 /nfs/dbraw/zinc/16/81/07/569168107.db2.gz BPJXFVPKECEJRD-OAQYLSRUSA-N 0 0 436.899 4.638 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccs1 ZINC000002399333 569180782 /nfs/dbraw/zinc/18/07/82/569180782.db2.gz VDDVRYQRTMOOFM-UHFFFAOYSA-N 0 0 449.399 4.994 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1cccc(C(C)=O)c1 ZINC000252596563 569193263 /nfs/dbraw/zinc/19/32/63/569193263.db2.gz CKNKJUCLEBEBPH-LJQANCHMSA-N 0 0 443.956 4.831 50 30 IJEARN CCC(=O)Oc1ccc(OC)cc1C=Nc1ncc(Br)cc1Br ZINC000252607177 569194541 /nfs/dbraw/zinc/19/45/41/569194541.db2.gz GZBOXROIHSOUTJ-UHFFFAOYSA-N 0 0 442.107 4.681 50 30 IJEARN C=CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1 ZINC000252614918 569197502 /nfs/dbraw/zinc/19/75/02/569197502.db2.gz JNFRWTHMLBAFLT-YTGHUJMRSA-N 0 0 425.535 4.561 50 30 IJEARN Cc1nc2n(N=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C(=O)c1cccs1 ZINC000252624109 569202523 /nfs/dbraw/zinc/20/25/23/569202523.db2.gz PGMKIGRNAFDAAM-UHFFFAOYSA-N 0 0 429.461 4.680 50 30 IJEARN COc1ccc2c(c1C)CCCC2=NOC(=O)c1ccccc1I ZINC000252632393 569204822 /nfs/dbraw/zinc/20/48/22/569204822.db2.gz VSMRJZXWNPEWFY-UHFFFAOYSA-N 0 0 435.261 4.506 50 30 IJEARN CCOc1cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OC ZINC000252634803 569207772 /nfs/dbraw/zinc/20/77/72/569207772.db2.gz WQZHSECHRWWCDY-ZOAXWHFDSA-N 0 0 440.521 4.504 50 30 IJEARN C=CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1I ZINC000027520927 569218274 /nfs/dbraw/zinc/21/82/74/569218274.db2.gz HHEANDJQLDDJSC-UHFFFAOYSA-N 0 0 432.257 4.862 50 30 IJEARN CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCc1ccccc1 ZINC000002284662 569263732 /nfs/dbraw/zinc/26/37/32/569263732.db2.gz OISMIJBIXSBLKV-JOCHJYFZSA-N 0 0 443.595 4.714 50 30 IJEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002347226 569281084 /nfs/dbraw/zinc/28/10/84/569281084.db2.gz MPWMQEIPWLDEOS-NRFANRHFSA-N 0 0 428.536 4.648 50 30 IJEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)NC2=O)c(C)c1 ZINC000002365865 569288275 /nfs/dbraw/zinc/28/82/75/569288275.db2.gz YFQIKBGAGKBAJM-MOSHPQCFSA-N 0 0 433.558 4.901 50 30 IJEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1cccs1 ZINC000008636911 569290012 /nfs/dbraw/zinc/29/00/12/569290012.db2.gz FIGXBVIDIFJVQF-GFCCVEGCSA-N 0 0 443.623 4.815 50 30 IJEARN COc1ccc(-c2cc(C3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)[nH]n2)cc1 ZINC000008855417 569291323 /nfs/dbraw/zinc/29/13/23/569291323.db2.gz ADYOCDYDWDWXQY-UHFFFAOYSA-N 0 0 447.922 4.794 50 30 IJEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002386129 569294441 /nfs/dbraw/zinc/29/44/41/569294441.db2.gz QVNQXTKUNKDKOV-NKZWWHGNSA-N 0 0 428.540 4.701 50 30 IJEARN CCOC(=O)c1sc(NC(=O)c2ccc(OCC)c(Br)c2)c(C#N)c1C ZINC000009659826 569297557 /nfs/dbraw/zinc/29/75/57/569297557.db2.gz LUTRBOWXMITECT-UHFFFAOYSA-N 0 0 437.315 4.518 50 30 IJEARN CCCSc1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000027795433 569299368 /nfs/dbraw/zinc/29/93/68/569299368.db2.gz BYRTTZWCKXQWMA-UHFFFAOYSA-N 0 0 437.388 4.805 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1OC ZINC000002425047 569302456 /nfs/dbraw/zinc/30/24/56/569302456.db2.gz JHJJTPLIWGHOOD-BKUYFWCQSA-N 0 0 438.476 4.814 50 30 IJEARN COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(C#N)cn1C ZINC000013017654 569307134 /nfs/dbraw/zinc/30/71/34/569307134.db2.gz ZLCQVSOQSARCDG-UHFFFAOYSA-N 0 0 439.924 4.881 50 30 IJEARN CC[C@H](OC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 ZINC000328592489 569317197 /nfs/dbraw/zinc/31/71/97/569317197.db2.gz XCPWKOIUYDTTEE-VXKWHMMOSA-N 0 0 434.467 4.832 50 30 IJEARN C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000002625578 569411618 /nfs/dbraw/zinc/41/16/18/569411618.db2.gz FHLARDPSYNCYLM-UHFFFAOYSA-N 0 0 433.364 4.846 50 30 IJEARN CCCc1nc2ccccc2c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1CC ZINC000002634383 569412754 /nfs/dbraw/zinc/41/27/54/569412754.db2.gz WSJYJSHPKAPFMQ-UHFFFAOYSA-N 0 0 429.520 4.853 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc(Br)cn3)cc1)CCCC2 ZINC000002793617 569421508 /nfs/dbraw/zinc/42/15/08/569421508.db2.gz PHQQPSWEENKMRR-UHFFFAOYSA-N 0 0 441.354 4.758 50 30 IJEARN Cc1cccc(CN2c3ccccc3/C(=N/NC(=S)Nc3ccc(C)c(C)c3)C2=O)c1 ZINC000003041404 569438431 /nfs/dbraw/zinc/43/84/31/569438431.db2.gz NLIGGJFFZNPBHQ-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003256682 569443074 /nfs/dbraw/zinc/44/30/74/569443074.db2.gz KUHPDMVWKBZBHZ-HNNXBMFYSA-N 0 0 447.472 4.802 50 30 IJEARN COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2-c2ccccc2)cc1 ZINC000003269283 569443525 /nfs/dbraw/zinc/44/35/25/569443525.db2.gz MATZQBYXEODOGM-UHFFFAOYSA-N 0 0 447.545 4.607 50 30 IJEARN N#CCCN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc21)c1ccccc1 ZINC000003412726 569450162 /nfs/dbraw/zinc/45/01/62/569450162.db2.gz VDNMUCZOSFWLEL-UHFFFAOYSA-N 0 0 425.444 4.598 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nc3sc(CC)cc3c(=O)n2CC=C)c1C ZINC000003435814 569451054 /nfs/dbraw/zinc/45/10/54/569451054.db2.gz DAZDBLROQCTRGQ-UHFFFAOYSA-N 0 0 427.595 4.786 50 30 IJEARN CCOC(=O)Cc1csc(N=NCc2ccc(OCc3ccccc3C)c(OC)c2)n1 ZINC000031833915 569458110 /nfs/dbraw/zinc/45/81/10/569458110.db2.gz PEGJYNOAJXKAAP-CFRMEGHHSA-N 0 0 439.537 4.591 50 30 IJEARN CC(C)[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000218516578 569458394 /nfs/dbraw/zinc/45/83/94/569458394.db2.gz RSXURMQXHSYOSG-OAQYLSRUSA-N 0 0 429.549 4.596 50 30 IJEARN Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000004092110 569458821 /nfs/dbraw/zinc/45/88/21/569458821.db2.gz CGFNVIAVPOWBDM-UUYOSTAYSA-N 0 0 430.895 4.712 50 30 IJEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2OC)c1 ZINC000066437597 569462151 /nfs/dbraw/zinc/46/21/51/569462151.db2.gz YLEFUEVFBAOSDP-UHFFFAOYSA-N 0 0 442.519 4.626 50 30 biogenic IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000008435595 569464327 /nfs/dbraw/zinc/46/43/27/569464327.db2.gz DQZKQDRXNXAEHD-WQRHYEAKSA-N 0 0 445.924 4.901 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1C1CCCCC1 ZINC000008748951 569473248 /nfs/dbraw/zinc/47/32/48/569473248.db2.gz IBSDFRJAVBFSFA-MRXNPFEDSA-N 0 0 438.597 4.784 50 30 IJEARN Cc1csc(SCc2ccccc2C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 ZINC000008825886 569477523 /nfs/dbraw/zinc/47/75/23/569477523.db2.gz WBHVAASPYFAZLN-MRXNPFEDSA-N 0 0 443.594 4.632 50 30 IJEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000008871119 569480697 /nfs/dbraw/zinc/48/06/97/569480697.db2.gz ZIQPSMBVNNJEEE-UHFFFAOYSA-N 0 0 429.911 4.745 50 30 IJEARN COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000008872071 569480889 /nfs/dbraw/zinc/48/08/89/569480889.db2.gz WDHGULFSYYLURM-BUVRLJJBSA-N 0 0 427.468 4.519 50 30 IJEARN FC(F)(F)c1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000008872373 569480918 /nfs/dbraw/zinc/48/09/18/569480918.db2.gz OXFUXEWBYNGHIE-AFUMVMLFSA-N 0 0 427.434 4.680 50 30 IJEARN CCN(CC)c1nc(N=NCc2ccc(O)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000008872891 569481016 /nfs/dbraw/zinc/48/10/16/569481016.db2.gz ZPHWQKUVJBCNMO-YDZHTSKRSA-N 0 0 425.924 4.575 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 ZINC000040025660 569482843 /nfs/dbraw/zinc/48/28/43/569482843.db2.gz MJHNNTGNIFFNGO-UHFFFAOYSA-N 0 0 438.516 4.950 50 30 IJEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893911 569483672 /nfs/dbraw/zinc/48/36/72/569483672.db2.gz ASPJFMVRNZXCHT-QFIPXVFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1ccc(/C=C/C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1 ZINC000040146402 569491270 /nfs/dbraw/zinc/49/12/70/569491270.db2.gz GWFNKNZZMFHXGM-ACCUITESSA-N 0 0 430.479 4.957 50 30 IJEARN N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1nc2ccccc2[nH]c1=O ZINC000040227659 569496535 /nfs/dbraw/zinc/49/65/35/569496535.db2.gz CLPAUVGBASGYED-UHFFFAOYSA-N 0 0 428.395 4.761 50 30 IJEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4c(C)cccc4C)ccc3C2=O)c1 ZINC000009058855 569499287 /nfs/dbraw/zinc/49/92/87/569499287.db2.gz BIAOTEQNRDSUQU-QRVIBDJDSA-N 0 0 429.472 4.946 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSC1=Nc3ccccc3[C@@H]3CC=NN13)CCCCC2 ZINC000009120471 569503883 /nfs/dbraw/zinc/50/38/83/569503883.db2.gz KUXRAEXCYVYYPC-SFHVURJKSA-N 0 0 435.578 4.994 50 30 IJEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1Cl ZINC000009123631 569504223 /nfs/dbraw/zinc/50/42/23/569504223.db2.gz FMCHUKOOOBUKPO-JOCHJYFZSA-N 0 0 448.906 4.912 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009178641 569509803 /nfs/dbraw/zinc/50/98/03/569509803.db2.gz BUDKYOPGRNCNPU-HXUWFJFHSA-N 0 0 446.484 4.989 50 30 IJEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000009244340 569515014 /nfs/dbraw/zinc/51/50/14/569515014.db2.gz KTTLEQUNSTWBCJ-JOCHJYFZSA-N 0 0 448.544 4.956 50 30 IJEARN C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C2CCCCC2)C(=S)N1C ZINC000009296158 569520419 /nfs/dbraw/zinc/52/04/19/569520419.db2.gz QCWZBCYFICFNCG-LGMDPLHJSA-N 0 0 435.387 4.746 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009333858 569523185 /nfs/dbraw/zinc/52/31/85/569523185.db2.gz ZOFSXIBXQVKLGO-JOCHJYFZSA-N 0 0 444.443 4.695 50 30 IJEARN CC(C)n1c2cc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1 ZINC000009345455 569524124 /nfs/dbraw/zinc/52/41/24/569524124.db2.gz AVYWSADYQJTFBH-QPFMVSHYSA-N 0 0 442.906 4.501 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C#N ZINC000009355032 569525199 /nfs/dbraw/zinc/52/51/99/569525199.db2.gz WJKWNGZKFJRTOB-AUEPDCJTSA-N 0 0 425.832 4.676 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000009380496 569527919 /nfs/dbraw/zinc/52/79/19/569527919.db2.gz UISCJBKKXSBJQP-NRFANRHFSA-N 0 0 435.863 4.837 50 30 IJEARN N#C[C@H](c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl ZINC000009409905 569531213 /nfs/dbraw/zinc/53/12/13/569531213.db2.gz XYCAYWXXLHQBPR-AWEZNQCLSA-N 0 0 427.316 4.864 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccc(Cl)cc1 ZINC000009419475 569532519 /nfs/dbraw/zinc/53/25/19/569532519.db2.gz OYKQJGSVZXTACE-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccc(F)cc1 ZINC000009442573 569535572 /nfs/dbraw/zinc/53/55/72/569535572.db2.gz BDSPXKPBYZVCLA-UHFFFAOYSA-N 0 0 447.879 4.563 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009463162 569537386 /nfs/dbraw/zinc/53/73/86/569537386.db2.gz YNMQZOZBILCNFP-IQGLISFBSA-N 0 0 439.511 4.831 50 30 IJEARN C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000009469147 569538709 /nfs/dbraw/zinc/53/87/09/569538709.db2.gz CAYNJIUDRZTCFZ-KRWDZBQOSA-N 0 0 425.517 4.925 50 30 IJEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 ZINC000009478691 569539366 /nfs/dbraw/zinc/53/93/66/569539366.db2.gz KOWURJQLTALMCQ-UHFFFAOYSA-N 0 0 428.460 4.598 50 30 IJEARN Cc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2-c2ccc(C)cc2)cc1 ZINC000009508991 569542485 /nfs/dbraw/zinc/54/24/85/569542485.db2.gz LDBYLBDVNQXYDN-XMMPIXPASA-N 0 0 433.581 4.698 50 30 IJEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1C1CC1 ZINC000009593653 569550453 /nfs/dbraw/zinc/55/04/53/569550453.db2.gz WEBWKULXHIUWQS-UHFFFAOYSA-N 0 0 426.590 4.701 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009608824 569552240 /nfs/dbraw/zinc/55/22/40/569552240.db2.gz GWLXICSTMZIACX-UHFFFAOYSA-N 0 0 426.590 4.531 50 30 IJEARN Cc1cc(C)c2nc3c(cc(C#N)c4nc5ccc(Br)cc5c(=O)n43)cc2c1 ZINC000009672747 569558869 /nfs/dbraw/zinc/55/88/69/569558869.db2.gz JUCOVUMAQAUNTI-UHFFFAOYSA-N 0 0 429.277 4.800 50 30 IJEARN N#Cc1c2c(sc1NC(=O)COC(=O)CCc1nc3ccccc3s1)CCCCC2 ZINC000009714008 569562687 /nfs/dbraw/zinc/56/26/87/569562687.db2.gz DBORWKYDTKDQRN-UHFFFAOYSA-N 0 0 439.562 4.613 50 30 IJEARN Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 ZINC000009727905 569564075 /nfs/dbraw/zinc/56/40/75/569564075.db2.gz OVENGZLPFPZSQP-AWEZNQCLSA-N 0 0 437.594 4.897 50 30 IJEARN C=CCOc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1OC ZINC000009845998 569570942 /nfs/dbraw/zinc/57/09/42/569570942.db2.gz WLUQZBOBIBPIRB-PGMHBOJBSA-N 0 0 437.536 4.823 50 30 IJEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(CC23CC4CC(CC(C4)C2)C3)C1=O ZINC000009846291 569571033 /nfs/dbraw/zinc/57/10/33/569571033.db2.gz LSJAROGZFWCOLX-KROFJURBSA-N 0 0 428.529 4.662 50 30 IJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4C)nn32)cc1 ZINC000009856546 569571632 /nfs/dbraw/zinc/57/16/32/569571632.db2.gz HVEKPIFKYZWUSK-JOCHJYFZSA-N 0 0 432.549 4.909 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861156 569571940 /nfs/dbraw/zinc/57/19/40/569571940.db2.gz MYSZJPWMZSMNQU-VWLOTQADSA-N 0 0 444.579 4.843 50 30 IJEARN COc1ccccc1C(=O)N1[C@H](C(=O)Nc2sc(C)c(C)c2C#N)C[C@@H]2CCCC[C@@H]21 ZINC000071843956 569582321 /nfs/dbraw/zinc/58/23/21/569582321.db2.gz CBQADHRYCMWRCD-VDGAXYAQSA-N 0 0 437.565 4.657 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102858786 517591414 /nfs/dbraw/zinc/59/14/14/517591414.db2.gz SIPGXNPIFUCNCD-MRJHHRETSA-N 0 0 434.517 4.554 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc([N+](=O)[O-])cc1 ZINC000035844943 518744118 /nfs/dbraw/zinc/74/41/18/518744118.db2.gz AUJPAEWCFZEQJI-UHFFFAOYSA-N 0 0 447.535 4.756 50 30 IJEARN C=CCN(Cc1cc(Br)ccc1F)C(=O)c1ccc(-n2nc(C)cc2C)nc1 ZINC000072055924 518777399 /nfs/dbraw/zinc/77/73/99/518777399.db2.gz YLAMCYLNBKMXHR-UHFFFAOYSA-N 0 0 443.320 4.614 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1cccc(Cl)c1 ZINC000012654366 518798214 /nfs/dbraw/zinc/79/82/14/518798214.db2.gz UZGIGRRPRPVNSM-UHFFFAOYSA-N 0 0 428.876 4.627 50 30 IJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C)c1 ZINC000002621441 518820570 /nfs/dbraw/zinc/82/05/70/518820570.db2.gz PXJWKUTUQOTKME-UHFFFAOYSA-N 0 0 436.533 4.637 50 30 IJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1 ZINC000064657016 519043233 /nfs/dbraw/zinc/04/32/33/519043233.db2.gz RXEFOLRJKPGJOW-IBGZPJMESA-N 0 0 439.558 4.928 50 30 IJEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002410673 519049689 /nfs/dbraw/zinc/04/96/89/519049689.db2.gz KVLMRGVRWLQIGY-FQEVSTJZSA-N 0 0 445.500 4.576 50 30 IJEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1 ZINC000064656810 519060420 /nfs/dbraw/zinc/06/04/20/519060420.db2.gz ZWJDVZHGTUFOSA-IBGZPJMESA-N 0 0 439.558 4.928 50 30 IJEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@H]1CCCc2ccccc21 ZINC000008707378 519161844 /nfs/dbraw/zinc/16/18/44/519161844.db2.gz LOVPFGHLCHFYGA-IBGZPJMESA-N 0 0 439.968 4.522 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1C ZINC000013163280 519169025 /nfs/dbraw/zinc/16/90/25/519169025.db2.gz RVFYZZCNUPYKGU-XMMPIXPASA-N 0 0 444.531 4.578 50 30 IJEARN C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C ZINC000003284465 519169399 /nfs/dbraw/zinc/16/93/99/519169399.db2.gz IBCSLLWYCLTWJU-UHFFFAOYSA-N 0 0 425.916 4.537 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000002658116 519217282 /nfs/dbraw/zinc/21/72/82/519217282.db2.gz USEBHHPXLHIXOR-UHFFFAOYSA-N 0 0 447.879 4.563 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 ZINC000009328493 519222932 /nfs/dbraw/zinc/22/29/32/519222932.db2.gz IXCIQAOAHJGNLJ-UHFFFAOYSA-N 0 0 435.465 4.516 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1ccoc1C ZINC000009882292 519230445 /nfs/dbraw/zinc/23/04/45/519230445.db2.gz ITYUJXXMEWNKKL-UHFFFAOYSA-N 0 0 439.566 4.872 50 30 IJEARN C=CCn1c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020615594 519270366 /nfs/dbraw/zinc/27/03/66/519270366.db2.gz XQKAAHHAGVCQKW-UHFFFAOYSA-N 0 0 429.370 4.927 50 30 IJEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374241 519782122 /nfs/dbraw/zinc/78/21/22/519782122.db2.gz FTXDFROJDUZKRH-AYWGPLOBSA-N 0 0 446.478 4.630 50 30 IJEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524325 519788513 /nfs/dbraw/zinc/78/85/13/519788513.db2.gz OHWQMJYNIWKMCR-SFHVURJKSA-N 0 0 438.597 4.537 50 30 IJEARN CC(C)n1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O ZINC000012543167 519922777 /nfs/dbraw/zinc/92/27/77/519922777.db2.gz AINXMXFQDDPHRG-HYARGMPZSA-N 0 0 433.577 4.950 50 30 IJEARN CC/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1CC ZINC000015745762 520208024 /nfs/dbraw/zinc/20/80/24/520208024.db2.gz VMBAKLRSLDQHBD-MDIFQPDJSA-N 0 0 432.549 4.592 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002490725 520268465 /nfs/dbraw/zinc/26/84/65/520268465.db2.gz WKXQBLKYHRQVSS-UHFFFAOYSA-N 0 0 439.464 4.724 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036258517 520533208 /nfs/dbraw/zinc/53/32/08/520533208.db2.gz UVYYDYAEJSKLSM-LICLKQGHSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000014008879 520533862 /nfs/dbraw/zinc/53/38/62/520533862.db2.gz UMIOIJOESCGHHD-GZTJUZNOSA-N 0 0 431.897 4.598 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036258505 520534129 /nfs/dbraw/zinc/53/41/29/520534129.db2.gz PTNJGHXBCQAHME-LDADJPATSA-N 0 0 445.924 4.988 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cccc(O)c2)C1=O ZINC000036257887 520535149 /nfs/dbraw/zinc/53/51/49/520535149.db2.gz AVOTWTXOXHMUNI-MHWRWJLKSA-N 0 0 435.423 4.955 50 30 IJEARN CC1(C)Cc2c(C#N)c(SCc3ccccc3Cl)nc(N3CCOCC3)c2CO1 ZINC000021150601 520574954 /nfs/dbraw/zinc/57/49/54/520574954.db2.gz GZJQREUFFIIEGX-UHFFFAOYSA-N 0 0 429.973 4.587 50 30 IJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314570 520818804 /nfs/dbraw/zinc/81/88/04/520818804.db2.gz RLXRHIKCZVKGSF-HSZRJFAPSA-N 0 0 437.536 4.895 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761910 520819031 /nfs/dbraw/zinc/81/90/31/520819031.db2.gz CTVIIZGJVLCAJS-NBGIEHNGSA-N 0 0 428.532 4.929 50 30 IJEARN CCOc1ccc(/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC ZINC000020617692 520848452 /nfs/dbraw/zinc/84/84/52/520848452.db2.gz OKVWRUZEUAUSEA-QPJJXVBHSA-N 0 0 429.266 4.859 50 30 IJEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102891744 520853768 /nfs/dbraw/zinc/85/37/68/520853768.db2.gz OBCWFDNHJFCPBY-SBXHHDGASA-N 0 0 442.515 4.882 50 30 IJEARN CCOc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575629 521031288 /nfs/dbraw/zinc/03/12/88/521031288.db2.gz CBRAOHKZAXVMBM-ZHZULCJRSA-N 0 0 440.546 4.633 50 30 IJEARN CCOc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008426803 521415003 /nfs/dbraw/zinc/41/50/03/521415003.db2.gz IYXWFOIAWRYFPJ-RUZDIDTESA-N 0 0 447.531 4.675 50 30 IJEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1C)NCc1c(C)nn(CC)c1C ZINC000032972200 521514859 /nfs/dbraw/zinc/51/48/59/521514859.db2.gz PWXQAFBMBHCQCJ-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(C)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000012377953 522838201 /nfs/dbraw/zinc/83/82/01/522838201.db2.gz MVXJYAKLMICVSB-QHCPKHFHSA-N 0 0 444.535 4.929 50 30 IJEARN COCc1cc(C)nc(N=NCc2cn(Cc3ccc(F)cc3)c3ccccc23)c1C#N ZINC000036046626 522919336 /nfs/dbraw/zinc/91/93/36/522919336.db2.gz FHMMLUFROGIKKC-QDTIIGTASA-N 0 0 427.483 4.996 50 30 IJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1O ZINC000013569166 522967248 /nfs/dbraw/zinc/96/72/48/522967248.db2.gz CQYZEHKNXCZMFO-QRQCRPRQSA-N 0 0 432.476 4.664 50 30 IJEARN COc1cc([C@H]2c3c(C)nn(-c4cccc(C)c4)c3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000013121789 522968225 /nfs/dbraw/zinc/96/82/25/522968225.db2.gz JTMUJNCYFQNFQV-QHCPKHFHSA-N 0 0 445.519 4.776 50 30 IJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccccc3)c1)=C2 ZINC000062001594 523027016 /nfs/dbraw/zinc/02/70/16/523027016.db2.gz BGJZELOXPKRFDR-UHFFFAOYSA-N 0 0 442.515 4.668 50 30 biogenic IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731759 523235496 /nfs/dbraw/zinc/23/54/96/523235496.db2.gz REOHMQQTFGFOES-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000035276815 523281805 /nfs/dbraw/zinc/28/18/05/523281805.db2.gz KLNWMPRKDUHUND-JOCHJYFZSA-N 0 0 437.536 4.608 50 30 IJEARN CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000013514614 523420939 /nfs/dbraw/zinc/42/09/39/523420939.db2.gz KPZOAJUWXMGKFU-NVHJWRPJSA-N 0 0 446.370 4.702 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cc(Cl)ccc1Cl ZINC000013566884 523723687 /nfs/dbraw/zinc/72/36/87/523723687.db2.gz IZGWGEJMTILDKV-VKWHMPGMSA-N 0 0 426.300 4.723 50 30 IJEARN COc1ccc(C2=NNC(=NNC(=S)Nc3ccc(C)cc3)c3ccccc3C2)cc1 ZINC000040545062 523878335 /nfs/dbraw/zinc/87/83/35/523878335.db2.gz ZETNKJRLXGJCLT-UHFFFAOYSA-N 0 0 429.549 4.613 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000021355873 523904251 /nfs/dbraw/zinc/90/42/51/523904251.db2.gz DZZHUBUAHBYLFD-HSZRJFAPSA-N 0 0 437.515 4.798 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(CC)c2C)c1 ZINC000032971590 524071215 /nfs/dbraw/zinc/07/12/15/524071215.db2.gz AXRWBEKKFDTCSU-UHFFFAOYSA-N 0 0 446.599 4.546 50 30 IJEARN COc1ccc(Cc2nc(NC(=O)[C@H](C)c3ccc(C[C@H]4CCCC4=O)cc3)n[nH]2)cc1 ZINC000095474413 524162061 /nfs/dbraw/zinc/16/20/61/524162061.db2.gz KSCVBQPYVVREBW-OXQOHEQNSA-N 0 0 432.524 4.708 50 30 IJEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4Cl)nc3C#N)CC2)c1 ZINC000012418500 524179539 /nfs/dbraw/zinc/17/95/39/524179539.db2.gz YFCRBMSSKGDXLN-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN COc1ccc(NC(=S)N=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000013638377 524379191 /nfs/dbraw/zinc/37/91/91/524379191.db2.gz YYDVPTBPRLFTQR-UHFFFAOYSA-N 0 0 439.562 4.537 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(F)c(F)c3)S2(=O)=O)cc1 ZINC000020575707 524485976 /nfs/dbraw/zinc/48/59/76/524485976.db2.gz NQKQFUONUWFJDC-ODLFYWEKSA-N 0 0 446.500 4.821 50 30 IJEARN COc1ccc(NC(=O)COc2ccc(/C=C3/Cc4ccccc4C3=O)cc2OC)cc1 ZINC000096766578 524502254 /nfs/dbraw/zinc/50/22/54/524502254.db2.gz DRLZJCXIMDUCCG-UYRXBGFRSA-N 0 0 429.472 4.544 50 30 IJEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)c1 ZINC000002394123 524659059 /nfs/dbraw/zinc/65/90/59/524659059.db2.gz FUEGNPDAOUAKFX-CCVNUDIWSA-N 0 0 438.466 4.749 50 30 IJEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000064775588 524746987 /nfs/dbraw/zinc/74/69/87/524746987.db2.gz RCDYROJMSUBJLO-XMMPIXPASA-N 0 0 442.519 4.783 50 30 IJEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1F ZINC000020575796 524915163 /nfs/dbraw/zinc/91/51/63/524915163.db2.gz OCLPZABLKCQTAR-ODLFYWEKSA-N 0 0 446.500 4.821 50 30 IJEARN Cc1ccccc1-n1c(SCC(=O)[C@H](C#N)c2ccccc2)nc2ccccc2c1=O ZINC000013148135 525025677 /nfs/dbraw/zinc/02/56/77/525025677.db2.gz YPHZKMDZQKDHNT-HXUWFJFHSA-N 0 0 425.513 4.663 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1 ZINC000021660443 525234782 /nfs/dbraw/zinc/23/47/82/525234782.db2.gz FDZDZKXLGGKUBH-QMHKHESXSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000064873952 525393059 /nfs/dbraw/zinc/39/30/59/525393059.db2.gz KUVJILOGYXYKEG-QHCPKHFHSA-N 0 0 442.519 4.802 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1OC ZINC000013549820 525401139 /nfs/dbraw/zinc/40/11/39/525401139.db2.gz OSLTVWPMLYHBNP-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c(OC)c1OC ZINC000012349579 525442509 /nfs/dbraw/zinc/44/25/09/525442509.db2.gz WLFDLQSEKDBNFQ-NRFANRHFSA-N 0 0 437.492 4.642 50 30 IJEARN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C ZINC000001094344 525453229 /nfs/dbraw/zinc/45/32/29/525453229.db2.gz PIWGUKQBYUBQIV-PCLIKHOPSA-N 0 0 434.496 4.598 50 30 IJEARN COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC(C)C ZINC000013141026 525762246 /nfs/dbraw/zinc/76/22/46/525762246.db2.gz XKNPUHTTWPRJTC-NTCAYCPXSA-N 0 0 443.565 4.553 50 30 IJEARN COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)c1OC ZINC000054333090 525767691 /nfs/dbraw/zinc/76/76/91/525767691.db2.gz VTTBXPYVNMIJGU-NHDPSOOVSA-N 0 0 433.460 4.574 50 30 biogenic IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000078547194 525781312 /nfs/dbraw/zinc/78/13/12/525781312.db2.gz GGKIZWCLEMSQFU-OAQYLSRUSA-N 0 0 443.927 4.742 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000008854964 525786933 /nfs/dbraw/zinc/78/69/33/525786933.db2.gz QNYIQBVKFPZQFX-XMMPIXPASA-N 0 0 435.520 4.814 50 30 IJEARN Cc1cc(/C=N\[C@H](CO)[C@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl ZINC000105893500 526098138 /nfs/dbraw/zinc/09/81/38/526098138.db2.gz FKNSKBGQKBTFRA-KVKPUHJXSA-N 0 0 433.335 4.620 50 30 IJEARN COc1cccc(NC(=O)Nc2ccc(SC3=C(N)C(=O)c4ccccc4C3=O)cc2)c1 ZINC000021348720 526195143 /nfs/dbraw/zinc/19/51/43/526195143.db2.gz VKSGEOUUYYTSGL-UHFFFAOYSA-N 0 0 445.500 4.681 50 30 IJEARN Cc1ccc2[nH]c(=NC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)sc2c1 ZINC000013682876 526251509 /nfs/dbraw/zinc/25/15/09/526251509.db2.gz DVCYAAHHDHVAEL-UHFFFAOYSA-N 0 0 425.510 4.991 50 30 IJEARN O=C(Oc1c(/C=N/N2CCOCC2)sc2ccccc21)c1ccccc1Br ZINC000002281784 526436730 /nfs/dbraw/zinc/43/67/30/526436730.db2.gz UAKOAQZIZCCDGT-LPYMAVHISA-N 0 0 445.338 4.549 50 30 IJEARN N#C[C@@H](c1ccccc1)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1Cl ZINC000040114440 526498280 /nfs/dbraw/zinc/49/82/80/526498280.db2.gz ZVIUNLCIEANJII-FQEVSTJZSA-N 0 0 445.906 4.750 50 30 IJEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 ZINC000016172280 526511157 /nfs/dbraw/zinc/51/11/57/526511157.db2.gz SRRJBBCSSCJQKP-HXUWFJFHSA-N 0 0 440.931 4.625 50 30 IJEARN Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000012766376 526584154 /nfs/dbraw/zinc/58/41/54/526584154.db2.gz ASIUXNBAXPKLRS-UHFFFAOYSA-N 0 0 436.968 4.602 50 30 IJEARN O=C(NCc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2F)c1C(F)(F)F ZINC000013012031 526653497 /nfs/dbraw/zinc/65/34/97/526653497.db2.gz HJPQPIIJRVEQRM-UHFFFAOYSA-N 0 0 431.311 4.979 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCCc1ccccc1 ZINC000021721947 526827536 /nfs/dbraw/zinc/82/75/36/526827536.db2.gz NWRFTIDYKHLPRF-MHZLTWQESA-N 0 0 441.531 4.619 50 30 IJEARN O=C(COc1ccc2ccccc2c1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000013777401 527031425 /nfs/dbraw/zinc/03/14/25/527031425.db2.gz PNJWWBWVCCZMOF-LJQANCHMSA-N 0 0 447.882 4.683 50 30 IJEARN O=C1C[C@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000032069773 527031718 /nfs/dbraw/zinc/03/17/18/527031718.db2.gz ILFTZQROARMHAI-OAQYLSRUSA-N 0 0 428.415 4.769 50 30 IJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(Br)cc3)C12 ZINC000018197380 527033103 /nfs/dbraw/zinc/03/31/03/527033103.db2.gz NWQJJNNLGPNSBI-KZULUSFZSA-N 0 0 427.327 4.518 50 30 IJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015015603 527040835 /nfs/dbraw/zinc/04/08/35/527040835.db2.gz RLJWQNNYJVDVRM-ZSOIEALJSA-N 0 0 438.690 4.902 50 30 IJEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1ccc(F)cc1 ZINC000013653688 527124046 /nfs/dbraw/zinc/12/40/46/527124046.db2.gz CKKGWSFSWUVBPT-JAIQZWGSSA-N 0 0 430.840 4.863 50 30 IJEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020575746 527137841 /nfs/dbraw/zinc/13/78/41/527137841.db2.gz SEURUFMGLCVJMY-UYRXBGFRSA-N 0 0 444.965 4.565 50 30 IJEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(F)c(F)c1 ZINC000020575639 527138911 /nfs/dbraw/zinc/13/89/11/527138911.db2.gz HFWYJGIRZUWBJY-WQRHYEAKSA-N 0 0 432.473 4.513 50 30 IJEARN O=C(Cc1ccccc1)N[C@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl ZINC000019892558 527282641 /nfs/dbraw/zinc/28/26/41/527282641.db2.gz RQQDDCREIAXJES-MRXNPFEDSA-N 0 0 434.820 4.711 50 30 IJEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000012376491 527397576 /nfs/dbraw/zinc/39/75/76/527397576.db2.gz AHPUQHAFKQTLEB-LQUAGZSJSA-N 0 0 433.508 4.986 50 30 IJEARN O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1cccc(NC(=O)C(F)(F)F)c1 ZINC000009720844 527625877 /nfs/dbraw/zinc/62/58/77/527625877.db2.gz UJUPDXQVOWPXGB-BQYQJAHWSA-N 0 0 430.304 4.584 50 30 IJEARN O=C(C=CNc1ccc(I)cc1)c1ccc(Br)cc1 ZINC000009434987 527652559 /nfs/dbraw/zinc/65/25/59/527652559.db2.gz STDKBDSNSFLING-KTKRTIGZSA-N 0 0 428.067 4.862 50 30 IJEARN N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1 ZINC000000624413 555511724 /nfs/dbraw/zinc/51/17/24/555511724.db2.gz XNYQRVTZNMFKOB-RTWAWAEBSA-N 0 0 439.353 4.958 50 30 IJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000822765 555564208 /nfs/dbraw/zinc/56/42/08/555564208.db2.gz YNPLALOYFKNWLX-YADARESESA-N 0 0 446.503 4.908 50 30 IJEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000000828737 555565672 /nfs/dbraw/zinc/56/56/72/555565672.db2.gz PYHWTCDGAJHFQK-UHFFFAOYSA-N 0 0 426.509 4.810 50 30 IJEARN CCOc1ccc(/N=C/c2c(=O)n3ccccc3nc2Nc2ccc(OCC)cc2)cc1 ZINC000000911120 555582570 /nfs/dbraw/zinc/58/25/70/555582570.db2.gz HKWPVPLLAZDZKA-YZSQISJMSA-N 0 0 428.492 4.986 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000001010090 555601635 /nfs/dbraw/zinc/60/16/35/555601635.db2.gz OMFSGSKKHLAFOP-FZKQIMNGSA-N 0 0 444.314 4.851 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001073327 555622541 /nfs/dbraw/zinc/62/25/41/555622541.db2.gz CXSFVGBSEYONIX-QVKFZJNVSA-N 0 0 438.505 4.581 50 30 IJEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)oc21 ZINC000001108882 555630438 /nfs/dbraw/zinc/63/04/38/555630438.db2.gz DGXBPHUNGWHTGQ-OAQYLSRUSA-N 0 0 447.418 4.952 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001201441 555678487 /nfs/dbraw/zinc/67/84/87/555678487.db2.gz SJEPEVSLIHOPME-WZONZLPQSA-N 0 0 432.476 4.520 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000001201711 555678772 /nfs/dbraw/zinc/67/87/72/555678772.db2.gz MUPICDCWFBMSGF-ORAYPTAESA-N 0 0 436.335 4.684 50 30 IJEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001201915 555678820 /nfs/dbraw/zinc/67/88/20/555678820.db2.gz VXZUKRAFFSJKCM-VBKZILBWSA-N 0 0 436.335 4.684 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000001201554 555678828 /nfs/dbraw/zinc/67/88/28/555678828.db2.gz RCTHLRDVYRJYCO-IQGLISFBSA-N 0 0 447.531 4.629 50 30 IJEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000001444192 555698501 /nfs/dbraw/zinc/69/85/01/555698501.db2.gz CWMIWWYWPNNHFR-OKHMJZBSSA-N 0 0 429.475 4.590 50 30 IJEARN COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001814416 555718459 /nfs/dbraw/zinc/71/84/59/555718459.db2.gz YNXPAVVCWZHXFW-JOCHJYFZSA-N 0 0 439.562 4.720 50 30 IJEARN CN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1ccc(Cl)cc1 ZINC000002095039 555741977 /nfs/dbraw/zinc/74/19/77/555741977.db2.gz HFLXHEGURSFWHQ-VIVHSXHTSA-N 0 0 448.729 4.659 50 30 IJEARN COC(=O)c1c(C)c(C)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002098351 555742294 /nfs/dbraw/zinc/74/22/94/555742294.db2.gz LBVBUPLEYCSEEE-UHFFFAOYSA-N 0 0 431.276 4.558 50 30 IJEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501863 555784598 /nfs/dbraw/zinc/78/45/98/555784598.db2.gz NOEPGUSWLBDBRC-HXUWFJFHSA-N 0 0 447.516 4.503 50 30 IJEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000003880213 555950527 /nfs/dbraw/zinc/95/05/27/555950527.db2.gz XKHXPBRDONDDNX-CYXNTTPDSA-N 0 0 431.495 4.979 50 30 IJEARN COc1cc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000005397487 556050400 /nfs/dbraw/zinc/05/04/00/556050400.db2.gz UOUZZCVSUJVODG-SFHVURJKSA-N 0 0 446.341 4.500 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006197655 556080315 /nfs/dbraw/zinc/08/03/15/556080315.db2.gz LVIJGEURIREENX-RUZDIDTESA-N 0 0 431.532 4.839 50 30 IJEARN Cc1cccc(NC(=O)C(=NNc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000002680195 556118719 /nfs/dbraw/zinc/11/87/19/556118719.db2.gz YCBMKZXBTXUTHI-LHLOQNFPSA-N 0 0 436.855 4.846 50 30 IJEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccccc1 ZINC000008407492 556166731 /nfs/dbraw/zinc/16/67/31/556166731.db2.gz XGSJNCTVUFUYCB-LBCNESNHSA-N 0 0 445.338 4.953 50 30 IJEARN COc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008426934 556169398 /nfs/dbraw/zinc/16/93/98/556169398.db2.gz RBUBAJJNXKVZBQ-CIAFOILYSA-N 0 0 438.352 4.963 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000008433275 556172730 /nfs/dbraw/zinc/17/27/30/556172730.db2.gz PNPHORJHXXQVLL-JOCHJYFZSA-N 0 0 437.536 4.526 50 30 IJEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008433418 556172748 /nfs/dbraw/zinc/17/27/48/556172748.db2.gz OETJSYXGMMVLTI-UGKGYDQZSA-N 0 0 439.508 4.524 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008440731 556176451 /nfs/dbraw/zinc/17/64/51/556176451.db2.gz RNZMNESFGYPHKK-KBMIEXCESA-N 0 0 447.531 4.629 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000008742476 556207384 /nfs/dbraw/zinc/20/73/84/556207384.db2.gz SIAVOOYCTXTOSX-HSZRJFAPSA-N 0 0 428.488 4.649 50 30 IJEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008860018 556228099 /nfs/dbraw/zinc/22/80/99/556228099.db2.gz RODRIHWGRMBEIV-DEOSSOPVSA-N 0 0 442.515 4.957 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000008892345 556230973 /nfs/dbraw/zinc/23/09/73/556230973.db2.gz QXRLVKACWMBLBR-KBMIEXCESA-N 0 0 447.531 4.716 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008900053 556231388 /nfs/dbraw/zinc/23/13/88/556231388.db2.gz GFKYRXUHPGBVOH-JOCHJYFZSA-N 0 0 428.444 4.682 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000008904645 556231644 /nfs/dbraw/zinc/23/16/44/556231644.db2.gz IBCMWNCOULMNDC-JOCHJYFZSA-N 0 0 445.446 4.785 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008980 556240567 /nfs/dbraw/zinc/24/05/67/556240567.db2.gz YDPOVEVYOQIDIX-QHCPKHFHSA-N 0 0 428.488 4.649 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000009109553 556247355 /nfs/dbraw/zinc/24/73/55/556247355.db2.gz ZGODENBIYKKLIC-IBGZPJMESA-N 0 0 438.823 4.620 50 30 IJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000009242687 556266649 /nfs/dbraw/zinc/26/66/49/556266649.db2.gz WSVBWDUDCKPECK-XYZCENFISA-N 0 0 436.340 4.584 50 30 IJEARN C=CCN(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000002457508 556276233 /nfs/dbraw/zinc/27/62/33/556276233.db2.gz BAVGMLWYBKGSNC-QHCPKHFHSA-N 0 0 437.496 4.506 50 30 IJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009329638 556282731 /nfs/dbraw/zinc/28/27/31/556282731.db2.gz FWWZLKHBFTYCMM-KRWDZBQOSA-N 0 0 432.701 4.867 50 30 IJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000009347822 556283755 /nfs/dbraw/zinc/28/37/55/556283755.db2.gz ZSNKCMHFBHMHLQ-HXUWFJFHSA-N 0 0 433.493 4.501 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380418 556287106 /nfs/dbraw/zinc/28/71/06/556287106.db2.gz CYIXCDFALUCIJR-KRWDZBQOSA-N 0 0 440.710 4.872 50 30 IJEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009512410 556295703 /nfs/dbraw/zinc/29/57/03/556295703.db2.gz BWIZJLDPDGHFAT-QHCPKHFHSA-N 0 0 429.472 4.931 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1C ZINC000013778882 556308286 /nfs/dbraw/zinc/30/82/86/556308286.db2.gz ZFUCVVYPWWBTFS-HKARXFIJSA-N 0 0 448.592 4.768 50 30 IJEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000013882233 556326552 /nfs/dbraw/zinc/32/65/52/556326552.db2.gz VAHIENXBWLQNBN-XYGWBWBKSA-N 0 0 441.940 4.603 50 30 IJEARN CCCCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032828758 556413227 /nfs/dbraw/zinc/41/32/27/556413227.db2.gz IBEWAPORVPNAME-FQEVSTJZSA-N 0 0 426.517 4.800 50 30 IJEARN c1ccc2c(c1)cc1ccccc1c2CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000015011840 556483512 /nfs/dbraw/zinc/48/35/12/556483512.db2.gz OKHBZIRRBPBXRF-OVVQPSECSA-N 0 0 437.551 4.824 50 30 IJEARN CN1C(=O)C(=C2SC(=Nc3ccc(F)cc3)NC2=O)c2cc(Br)ccc21 ZINC000015015875 556485078 /nfs/dbraw/zinc/48/50/78/556485078.db2.gz KECJFUHNCIACMC-PFONDFGASA-N 0 0 432.274 4.667 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)NC1CCN(C(=O)c2ccccc2)CC1 ZINC000032909969 556578330 /nfs/dbraw/zinc/57/83/30/556578330.db2.gz XHKLMLFEKINZPC-UHFFFAOYSA-N 0 0 441.556 4.744 50 30 IJEARN CCc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1c(C)nn(CC)c1C ZINC000032971595 556589300 /nfs/dbraw/zinc/58/93/00/556589300.db2.gz MMRLSGUAVLAMNS-UHFFFAOYSA-N 0 0 446.599 4.546 50 30 IJEARN C#CCOc1c(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(Br)cc1OC ZINC000016195315 556589800 /nfs/dbraw/zinc/58/98/00/556589800.db2.gz JOOKCTTVYUMEKF-HCBMXOAHSA-N 0 0 449.173 4.611 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)ccc2C)c1C ZINC000032972249 556590047 /nfs/dbraw/zinc/59/00/47/556590047.db2.gz ZWNVBPPGRNNWSH-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(SC)c2)c1C ZINC000032971904 556590551 /nfs/dbraw/zinc/59/05/51/556590551.db2.gz GHCTYCMHCNMUHC-UHFFFAOYSA-N 0 0 435.597 4.948 50 30 IJEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C(C)C)cc2)cc1 ZINC000032972736 556591501 /nfs/dbraw/zinc/59/15/01/556591501.db2.gz CLZIFOLLLMDTDD-UHFFFAOYSA-N 0 0 433.556 4.567 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2C)c1C ZINC000032973232 556593615 /nfs/dbraw/zinc/59/36/15/556593615.db2.gz VUYDXMCPFVJZKR-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(C)c2C)c1C ZINC000032973385 556594128 /nfs/dbraw/zinc/59/41/28/556594128.db2.gz RMIZMLBQIYZVBY-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(C)c2C)c1C ZINC000032973386 556594133 /nfs/dbraw/zinc/59/41/33/556594133.db2.gz LARMKBVLYAYRFR-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cc(C)ccc1C ZINC000032973572 556594540 /nfs/dbraw/zinc/59/45/40/556594540.db2.gz ZDPSODOEWCKCQV-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984350 556604230 /nfs/dbraw/zinc/60/42/30/556604230.db2.gz OZGBCWWIZRWADR-UHFFFAOYSA-N 0 0 437.448 4.513 50 30 IJEARN COc1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c(OC)c1OC ZINC000100638559 556636862 /nfs/dbraw/zinc/63/68/62/556636862.db2.gz DVILAGRDGAFAEG-HXUWFJFHSA-N 0 0 445.515 4.650 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648435 556639279 /nfs/dbraw/zinc/63/92/79/556639279.db2.gz PASKXSQBCUNCIT-BXKMTCNYSA-N 0 0 443.478 4.814 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648421 556639288 /nfs/dbraw/zinc/63/92/88/556639288.db2.gz HZUAYVGPDYOJFN-WNSKOXEYSA-N 0 0 431.517 4.736 50 30 IJEARN COc1c(I)cc(/C=C2/Sc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000033850159 556642684 /nfs/dbraw/zinc/64/26/84/556642684.db2.gz FTFHGKOWBLHERV-RIYZIHGNSA-N 0 0 439.230 4.538 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000016953470 556650121 /nfs/dbraw/zinc/65/01/21/556650121.db2.gz HMVSBVAUVOQKQH-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN CCCCCCCCCCCCCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000100700125 556653632 /nfs/dbraw/zinc/65/36/32/556653632.db2.gz ZBPGLPKWAWWDLO-UHFFFAOYSA-N 0 0 433.641 4.971 50 30 IJEARN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189574 556672236 /nfs/dbraw/zinc/67/22/36/556672236.db2.gz YOXHJTJIPFFHHS-LJQANCHMSA-N 0 0 433.508 4.766 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000019536070 556719218 /nfs/dbraw/zinc/71/92/18/556719218.db2.gz VFTYKWFECKNQNX-FQEVSTJZSA-N 0 0 431.916 4.508 50 30 biogenic,in-vitro IJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 ZINC000002662177 556803088 /nfs/dbraw/zinc/80/30/88/556803088.db2.gz FQRARGJIKPRHIZ-UHFFFAOYSA-N 0 0 431.565 4.801 50 30 IJEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000003309324 556809438 /nfs/dbraw/zinc/80/94/38/556809438.db2.gz QKJJJJLUPNBVSN-XFSMVHDFSA-N 0 0 427.447 4.725 50 30 IJEARN C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000020418428 557014789 /nfs/dbraw/zinc/01/47/89/557014789.db2.gz DJNHKBJXDMQLCV-NHFJDJAPSA-N 0 0 449.576 4.875 50 30 IJEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1cccnc1)NCCc1c[nH]c2ccccc12 ZINC000032943092 557017263 /nfs/dbraw/zinc/01/72/63/557017263.db2.gz KIQCXPILBXKSJP-UHFFFAOYSA-N 0 0 431.927 4.965 50 30 IJEARN Cc1c(Cl)cccc1NC(=NC(=O)c1cccnc1)NCCc1c[nH]c2ccccc12 ZINC000032943310 557018209 /nfs/dbraw/zinc/01/82/09/557018209.db2.gz DFHOHPBASVDBFK-UHFFFAOYSA-N 0 0 431.927 4.965 50 30 IJEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000046021749 557021246 /nfs/dbraw/zinc/02/12/46/557021246.db2.gz WURIPAKZSNROGE-UHFFFAOYSA-N 0 0 446.526 4.623 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)c1 ZINC000046125899 557038181 /nfs/dbraw/zinc/03/81/81/557038181.db2.gz HIHBJKWADGUWBY-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 ZINC000046130718 557039806 /nfs/dbraw/zinc/03/98/06/557039806.db2.gz OLXDCANONDRSLF-QGZVFWFLSA-N 0 0 425.838 4.736 50 30 IJEARN O=C(Nc1ccc(Br)cc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000098050491 557097899 /nfs/dbraw/zinc/09/78/99/557097899.db2.gz NRSICFUIAATBRT-NSHDSACASA-N 0 0 446.063 4.582 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)cc1OC ZINC000033321213 557105960 /nfs/dbraw/zinc/10/59/60/557105960.db2.gz HAXQYPBSXHWOJQ-IQMFZBJNSA-N 0 0 432.476 4.664 50 30 IJEARN CC(=O)Nc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2O)C3)cc1 ZINC000033321229 557106051 /nfs/dbraw/zinc/10/60/51/557106051.db2.gz WOVYXZVKACBIJP-WAIKUNEKSA-N 0 0 429.476 4.605 50 30 IJEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000017724733 557112728 /nfs/dbraw/zinc/11/27/28/557112728.db2.gz DSGVPNDPCXMTBI-VXNXHJTFSA-N 0 0 441.531 4.720 50 30 IJEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C\c2ccc(Br)cc2)c(C#N)c1C ZINC000033333782 557118274 /nfs/dbraw/zinc/11/82/74/557118274.db2.gz ZPALRTVEYDKVEE-FLIBITNWSA-N 0 0 446.370 4.825 50 30 IJEARN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccco3)c(OC)c2)c1O ZINC000098086865 557123030 /nfs/dbraw/zinc/12/30/30/557123030.db2.gz QBTDUISEGRAYKM-SSDVNMTOSA-N 0 0 445.269 4.768 50 30 IJEARN COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N ZINC000000660088 557130556 /nfs/dbraw/zinc/13/05/56/557130556.db2.gz VBWNEGGXAVDLFH-UHFFFAOYSA-N 0 0 426.494 4.712 50 30 IJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2ccc(O)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000717785 557148422 /nfs/dbraw/zinc/14/84/22/557148422.db2.gz IBRYPFLLEDXPQL-JOCHJYFZSA-N 0 0 433.891 4.867 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccco1 ZINC000009698901 557191440 /nfs/dbraw/zinc/19/14/40/557191440.db2.gz QKIXOACDEAARMA-UHFFFAOYSA-N 0 0 437.550 4.887 50 30 IJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000100854905 557192759 /nfs/dbraw/zinc/19/27/59/557192759.db2.gz SWOQAHCZHVUFIM-GHRIWEEISA-N 0 0 444.626 4.606 50 30 IJEARN O=[N+]([O-])c1ccc(NN=Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)cc1 ZINC000025783244 557226165 /nfs/dbraw/zinc/22/61/65/557226165.db2.gz XXNVWZKQRWOYIA-OEAKJJBVSA-N 0 0 428.408 4.802 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458903 557241565 /nfs/dbraw/zinc/24/15/65/557241565.db2.gz WJIANTBMYPFMLL-JOCHJYFZSA-N 0 0 435.451 4.768 50 30 IJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000027020946 557255159 /nfs/dbraw/zinc/25/51/59/557255159.db2.gz PWPACRRTRPKNOR-GHTZIAJQSA-N 0 0 441.549 4.684 50 30 IJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc(Br)c1 ZINC000101284701 557267693 /nfs/dbraw/zinc/26/76/93/557267693.db2.gz GTTZXCSGWNVIQY-SFHVURJKSA-N 0 0 448.365 4.628 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000101287836 557268272 /nfs/dbraw/zinc/26/82/72/557268272.db2.gz KCMHMXOQWYDPPL-HOGKFDNTSA-N 0 0 446.890 4.926 50 30 IJEARN CC(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822376 557276900 /nfs/dbraw/zinc/27/69/00/557276900.db2.gz YTPXJHDTZMTBKU-VYIQYICTSA-N 0 0 446.528 4.886 50 30 IJEARN CCCCCCCc1nc(C#N)c(N=NCc2cc(Br)c(O)c(OC)c2)o1 ZINC000101411351 557284403 /nfs/dbraw/zinc/28/44/03/557284403.db2.gz FTDFGSHXSAKYJF-WSDLNYQXSA-N 0 0 435.322 4.982 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br ZINC000101315444 557290016 /nfs/dbraw/zinc/29/00/16/557290016.db2.gz COGCFMUGYKGCBL-OPURJYLOSA-N 0 0 441.325 4.680 50 30 IJEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000102845443 557309235 /nfs/dbraw/zinc/30/92/35/557309235.db2.gz ZKFHFBYZQZKNAQ-OAQYLSRUSA-N 0 0 439.581 4.755 50 30 IJEARN COc1cc([C@@H]2c3c(C)nn(-c4cccc(C)c4)c3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000102157189 557313742 /nfs/dbraw/zinc/31/37/42/557313742.db2.gz JTMUJNCYFQNFQV-HSZRJFAPSA-N 0 0 445.519 4.776 50 30 IJEARN Cc1ccc(C(=O)N=C(Nc2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000032946207 557317677 /nfs/dbraw/zinc/31/76/77/557317677.db2.gz LUJTVMKMXMTSEL-UHFFFAOYSA-N 0 0 430.527 4.560 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102368701 557318071 /nfs/dbraw/zinc/31/80/71/557318071.db2.gz LCUMJTPPJIWSNP-NXLSWJSLSA-N 0 0 442.515 4.799 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000102369236 557318629 /nfs/dbraw/zinc/31/86/29/557318629.db2.gz FALLUFXCCVFCIL-MRJHHRETSA-N 0 0 434.517 4.552 50 30 IJEARN Cc1oc2cc(OCC(=O)Nc3sccc3C#N)ccc2c(=O)c1Oc1ccccc1 ZINC000014248781 557329785 /nfs/dbraw/zinc/32/97/85/557329785.db2.gz HGCUCXZLJLKRGP-UHFFFAOYSA-N 0 0 432.457 4.844 50 30 IJEARN C=CCn1c(SCc2nc(-c3ccco3)no2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000024833475 557334114 /nfs/dbraw/zinc/33/41/14/557334114.db2.gz XPHAHTSMPXIINS-LBPRGKRZSA-N 0 0 440.550 4.704 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1Cl ZINC000102497552 557336709 /nfs/dbraw/zinc/33/67/09/557336709.db2.gz PWWSPIRJHVYJMB-MOBKVPTQSA-N 0 0 448.906 4.756 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102532544 557343856 /nfs/dbraw/zinc/34/38/56/557343856.db2.gz AMPUFZZAMWGBAY-ZHHPLPSFSA-N 0 0 442.471 4.568 50 30 IJEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 ZINC000023437035 557354560 /nfs/dbraw/zinc/35/45/60/557354560.db2.gz BAABTDDJMSAZMD-UHFFFAOYSA-N 0 0 439.437 4.795 50 30 IJEARN CCOC(=O)c1cc(C#N)c(SCc2csc(Cc3ccc(OC)cc3)n2)nc1C ZINC000023432521 557355740 /nfs/dbraw/zinc/35/57/40/557355740.db2.gz NMHKLYMUACUAQQ-UHFFFAOYSA-N 0 0 439.562 4.787 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102592772 557357236 /nfs/dbraw/zinc/35/72/36/557357236.db2.gz QYGZBAFKMPSCNQ-VAGBDARLSA-N 0 0 443.499 4.576 50 30 IJEARN C=CCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Cl)cc2Cl)cc1 ZINC000023439319 557357736 /nfs/dbraw/zinc/35/77/36/557357736.db2.gz CRELRZGPLKKXIH-UHFFFAOYSA-N 0 0 444.318 4.939 50 30 IJEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl ZINC000102620135 557359656 /nfs/dbraw/zinc/35/96/56/557359656.db2.gz HEBHCACIRPIMAZ-HNNXBMFYSA-N 0 0 440.824 4.852 50 30 IJEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102641991 557363433 /nfs/dbraw/zinc/36/34/33/557363433.db2.gz FQBWXBMYQJLFMV-VJGQLIPXSA-N 0 0 425.550 4.646 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878059 557407059 /nfs/dbraw/zinc/40/70/59/557407059.db2.gz ACZBLHXKIFAVBZ-YDJIHCHBSA-N 0 0 434.517 4.703 50 30 IJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102931226 557412763 /nfs/dbraw/zinc/41/27/63/557412763.db2.gz MDJWOBLRNRCBCW-JBCNATCCSA-N 0 0 432.407 4.669 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102931729 557413146 /nfs/dbraw/zinc/41/31/46/557413146.db2.gz HDDXGUBFYVPAFJ-NHFXJNLRSA-N 0 0 434.517 4.703 50 30 IJEARN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000033579702 557414124 /nfs/dbraw/zinc/41/41/24/557414124.db2.gz ODCOJXPXDGFICK-TYULJFPZSA-N 0 0 442.876 4.733 50 30 IJEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000103250475 557430069 /nfs/dbraw/zinc/43/00/69/557430069.db2.gz DPDUTCHFQRBMGK-JCMHNJIXSA-N 0 0 443.528 4.904 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000104141617 557451683 /nfs/dbraw/zinc/45/16/83/557451683.db2.gz BXAIPTZQVSXACH-MOBKVPTQSA-N 0 0 433.891 4.971 50 30 IJEARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cn2ccccc2c1C#N ZINC000014852581 557496819 /nfs/dbraw/zinc/49/68/19/557496819.db2.gz JCOMUWXVGQEZMI-FQEVSTJZSA-N 0 0 444.318 4.616 50 30 IJEARN O=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc(OC(F)F)c1 ZINC000020028578 557522544 /nfs/dbraw/zinc/52/25/44/557522544.db2.gz DBMCYOMSWJZYFP-BQYQJAHWSA-N 0 0 440.412 4.821 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccccc2)C1 ZINC000044859147 557538285 /nfs/dbraw/zinc/53/82/85/557538285.db2.gz AUCRODUSRYPWJN-QFIPXVFZSA-N 0 0 430.483 4.933 50 30 IJEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(F)c(F)c2)cc1 ZINC000044859346 557538524 /nfs/dbraw/zinc/53/85/24/557538524.db2.gz YNJSUQWQJWLXQX-QFIPXVFZSA-N 0 0 434.446 4.744 50 30 IJEARN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000002992125 557649369 /nfs/dbraw/zinc/64/93/69/557649369.db2.gz IIRFBXKJTGIKQF-PXLXIMEGSA-N 0 0 433.529 4.981 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000004103398 562941954 /nfs/dbraw/zinc/94/19/54/562941954.db2.gz HLABBLWHSBJUNG-HSZRJFAPSA-N 0 0 447.487 4.513 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000000934483 568638694 /nfs/dbraw/zinc/63/86/94/568638694.db2.gz HZFCUCKSSCESRH-FQEVSTJZSA-N 0 0 449.304 4.935 50 30 IJEARN CCOc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OCC)cc43)CC2)cc1 ZINC000044167646 568749399 /nfs/dbraw/zinc/74/93/99/568749399.db2.gz DACDWQOUIMVDJG-UHFFFAOYSA-N 0 0 444.535 4.759 50 30 IJEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCC1CCCCC1)CCCCC3 ZINC000003432910 568749465 /nfs/dbraw/zinc/74/94/65/568749465.db2.gz PUMNCJUEZSLGLL-UHFFFAOYSA-N 0 0 445.654 4.702 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1 ZINC000263586260 568759461 /nfs/dbraw/zinc/75/94/61/568759461.db2.gz RVIUITIKMPHAAT-IAFWPLRWSA-N 0 0 426.424 4.530 50 30 biogenic IJEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000001414949 568790627 /nfs/dbraw/zinc/79/06/27/568790627.db2.gz IQAOVISUOMOWRB-FQEVSTJZSA-N 0 0 447.447 4.663 50 30 IJEARN C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC ZINC000006798080 568807275 /nfs/dbraw/zinc/80/72/75/568807275.db2.gz NZTKCMFSTNKUFC-BOPFTXTBSA-N 0 0 428.282 4.675 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc(OC)c1 ZINC000009497758 568819038 /nfs/dbraw/zinc/81/90/38/568819038.db2.gz YPBRIQNIOJFKPW-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccccc4)nn32)cc1OC ZINC000001467221 568820367 /nfs/dbraw/zinc/82/03/67/568820367.db2.gz WFXZYHFPMGEDFW-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccc(F)c1 ZINC000013721279 568824168 /nfs/dbraw/zinc/82/41/68/568824168.db2.gz MYZKHIAIZHRZJO-UHFFFAOYSA-N 0 0 426.513 4.824 50 30 IJEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1F ZINC000013732636 568824339 /nfs/dbraw/zinc/82/43/39/568824339.db2.gz WNRCBVNDRAWLOE-UHFFFAOYSA-N 0 0 426.513 4.824 50 30 IJEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000014009087 568824458 /nfs/dbraw/zinc/82/44/58/568824458.db2.gz JRAXZXQUFNMJGV-ATVHPVEESA-N 0 0 444.306 4.711 50 30 IJEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2sccc2C)n1C ZINC000014982678 568827683 /nfs/dbraw/zinc/82/76/83/568827683.db2.gz XIRPBFYKMZPHKF-INIZCTEOSA-N 0 0 433.002 4.743 50 30 IJEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 ZINC000016046226 568829066 /nfs/dbraw/zinc/82/90/66/568829066.db2.gz IVJBJDGYZNRZFL-CYBMUJFWSA-N 0 0 448.379 4.802 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(Br)cc1 ZINC000000624020 568831885 /nfs/dbraw/zinc/83/18/85/568831885.db2.gz IXNWZCONOXIVBE-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000000632130 568832076 /nfs/dbraw/zinc/83/20/76/568832076.db2.gz ZBWPJAJEFMSNMY-UHFFFAOYSA-N 0 0 439.606 4.662 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000001123038 568833305 /nfs/dbraw/zinc/83/33/05/568833305.db2.gz MUDCXYHDUOYVMO-UHFFFAOYSA-N 0 0 447.879 4.563 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(OC)cc1 ZINC000001113385 568833325 /nfs/dbraw/zinc/83/33/25/568833325.db2.gz MHLDRVGMIXOAKX-UHFFFAOYSA-N 0 0 432.908 4.663 50 30 IJEARN C=CCOc1ccc([C@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002113636 568834706 /nfs/dbraw/zinc/83/47/06/568834706.db2.gz OJGLRRIKFYVXFC-HSZRJFAPSA-N 0 0 446.532 4.826 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2sc3c(c2c1=O)CCCC3 ZINC000002427872 568835774 /nfs/dbraw/zinc/83/57/74/568835774.db2.gz LBQGWMXNRQHILS-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(C)c1 ZINC000002452182 568835941 /nfs/dbraw/zinc/83/59/41/568835941.db2.gz PVBVSFSAZZTUTG-UHFFFAOYSA-N 0 0 443.370 4.933 50 30 IJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(O)c(Br)c2)c2ccccc2)cc1 ZINC000006133260 568845060 /nfs/dbraw/zinc/84/50/60/568845060.db2.gz VQMQSNNQCSTJFK-UHFFFAOYSA-N 0 0 445.338 4.711 50 30 IJEARN COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 ZINC000006136590 568845192 /nfs/dbraw/zinc/84/51/92/568845192.db2.gz QUYVDAGDRIZLEF-UHFFFAOYSA-N 0 0 449.498 4.658 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1 ZINC000006157205 568847133 /nfs/dbraw/zinc/84/71/33/568847133.db2.gz DYOCVKLQHHOXBK-UHFFFAOYSA-N 0 0 433.577 4.806 50 30 IJEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccnc3)n2)cc1 ZINC000006405911 568894113 /nfs/dbraw/zinc/89/41/13/568894113.db2.gz BPHSELFKTDHHED-UHFFFAOYSA-N 0 0 444.438 4.773 50 30 IJEARN CC[C@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1 ZINC000035724867 568908337 /nfs/dbraw/zinc/90/83/37/568908337.db2.gz UYTZXRMWSYJKEO-HNAYVOBHSA-N 0 0 448.552 4.560 50 30 IJEARN CCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O ZINC000001826023 568915770 /nfs/dbraw/zinc/91/57/70/568915770.db2.gz UYIDDBLWJYIBNE-XKZIYDEJSA-N 0 0 431.400 4.829 50 30 IJEARN COc1ccc(-n2c(N)c(C#N)sc2=NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 ZINC000238937434 569138038 /nfs/dbraw/zinc/13/80/38/569138038.db2.gz VJBHNAZEAUXTGL-UHFFFAOYSA-N 0 0 439.544 4.989 50 30 IJEARN C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009910355 569150456 /nfs/dbraw/zinc/15/04/56/569150456.db2.gz XKNPQPGWUAUNSK-AWEZNQCLSA-N 0 0 438.578 4.982 50 30 IJEARN CCc1ccc(-c2c(C#N)c(N)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013574075 569155804 /nfs/dbraw/zinc/15/58/04/569155804.db2.gz NVTZKZHKBLSIGC-UHFFFAOYSA-N 0 0 429.461 4.508 50 30 IJEARN C=CCOc1cc(Br)c(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC ZINC000002085912 569178373 /nfs/dbraw/zinc/17/83/73/569178373.db2.gz FHYBBVMXPMRZGQ-GZTJUZNOSA-N 0 0 428.282 4.757 50 30 IJEARN COC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000002199909 569191552 /nfs/dbraw/zinc/19/15/52/569191552.db2.gz RUMQSZASIBMRMV-QYQHSDTDSA-N 0 0 443.532 4.933 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)SC1=Nc1cccc(Cl)c1C ZINC000252588948 569191729 /nfs/dbraw/zinc/19/17/29/569191729.db2.gz AGFFXQWYTMRIJS-SFHVURJKSA-N 0 0 431.920 4.934 50 30 IJEARN COc1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(Nc3ccccc3)n2)cc1 ZINC000252596567 569193247 /nfs/dbraw/zinc/19/32/47/569193247.db2.gz CKOMBVUPZYNXNH-UHFFFAOYSA-N 0 0 427.468 4.519 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC)c(OC)c3)C(=O)N2C)cc1 ZINC000252608687 569195391 /nfs/dbraw/zinc/19/53/91/569195391.db2.gz HMVSIQGQZMLRNC-ZOAXWHFDSA-N 0 0 440.521 4.504 50 30 IJEARN COc1ccc(N=C2S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252620162 569199097 /nfs/dbraw/zinc/19/90/97/569199097.db2.gz LYMITISHXLHCNP-HNNYNVTISA-N 0 0 434.477 4.628 50 30 IJEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccc4ncccc4c3)N(C)C1=O)S2 ZINC000252622575 569201933 /nfs/dbraw/zinc/20/19/33/569201933.db2.gz NYIYQEGKXPCFFK-KNOSKDQYSA-N 0 0 434.546 4.847 50 30 IJEARN O=c1c(Cl)c(N(Cc2ccccc2)N=Cc2ccccc2)cnn1Cc1ccccc1 ZINC000252628664 569203752 /nfs/dbraw/zinc/20/37/52/569203752.db2.gz SVFNCNCJOLRTLD-UHFFFAOYSA-N 0 0 428.923 4.986 50 30 IJEARN COC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002246172 569214381 /nfs/dbraw/zinc/21/43/81/569214381.db2.gz OZMRALAUPDBHSB-JOCHJYFZSA-N 0 0 439.562 4.720 50 30 IJEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253409846 569265764 /nfs/dbraw/zinc/26/57/64/569265764.db2.gz MNPJCNFGQWGYDN-BRTCBXNNSA-N 0 0 437.451 4.941 50 30 biogenic IJEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Br)cc1 ZINC000002297175 569268254 /nfs/dbraw/zinc/26/82/54/569268254.db2.gz JLEWIQXAOSDJLZ-AFUMVMLFSA-N 0 0 448.320 4.929 50 30 IJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002385661 569294354 /nfs/dbraw/zinc/29/43/54/569294354.db2.gz LBNVDAXSWXPGLY-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1ccco1)C[C@H]3C(F)(F)F)CCC2 ZINC000009435903 569296317 /nfs/dbraw/zinc/29/63/17/569296317.db2.gz ZKBOFHSGZZJHMX-CJNGLKHVSA-N 0 0 447.442 4.811 50 30 IJEARN CCCC[C@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000002415386 569301416 /nfs/dbraw/zinc/30/14/16/569301416.db2.gz FZEDQJYJIWCREK-LSIOVLHASA-N 0 0 425.554 4.728 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c(OC)c1OC ZINC000011869430 569303076 /nfs/dbraw/zinc/30/30/76/569303076.db2.gz XRFHCDHOYVJDTL-XKZIYDEJSA-N 0 0 446.455 4.856 50 30 biogenic IJEARN Cc1cccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2Cc2ccco2)c1 ZINC000013108686 569310218 /nfs/dbraw/zinc/31/02/18/569310218.db2.gz ZAECWNRKRKUZOI-UHFFFAOYSA-N 0 0 435.534 4.559 50 30 IJEARN CCc1c(NC(=O)c2csc(-c3ccc(C)o3)n2)nnn1CCc1ccc(OC)cc1 ZINC000328590054 569316806 /nfs/dbraw/zinc/31/68/06/569316806.db2.gz OQLHAGKNVGZXNQ-UHFFFAOYSA-N 0 0 437.525 4.753 50 30 IJEARN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F ZINC000078953584 569320503 /nfs/dbraw/zinc/32/05/03/569320503.db2.gz XBMDTMWNTCHWCI-CQSZACIVSA-N 0 0 443.321 4.931 50 30 IJEARN CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@@H](C#N)c1cccc2ccccc21 ZINC000078968534 569320770 /nfs/dbraw/zinc/32/07/70/569320770.db2.gz RBCIBZSTENLMHZ-IBGZPJMESA-N 0 0 446.557 4.876 50 30 IJEARN N#CCSc1ccccc1NC(=O)CN1CCCCC[C@@H]1C[C@H](O)c1cccs1 ZINC000079024405 569322771 /nfs/dbraw/zinc/32/27/71/569322771.db2.gz PBBPPVVNHGVISJ-MJGOQNOKSA-N 0 0 429.611 4.671 50 30 IJEARN COc1ccc(Cl)cc1CN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000019808875 569329802 /nfs/dbraw/zinc/32/98/02/569329802.db2.gz DRWNZOWTYZFKHH-UHFFFAOYSA-N 0 0 445.954 4.652 50 30 IJEARN CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000019820534 569330018 /nfs/dbraw/zinc/33/00/18/569330018.db2.gz AQKKYJNUARFOTD-UHFFFAOYSA-N 0 0 435.984 4.713 50 30 IJEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3c(F)cccc3F)S2(=O)=O)cc1 ZINC000020131999 569335411 /nfs/dbraw/zinc/33/54/11/569335411.db2.gz BTAGBIBFHANQFQ-BKUYFWCQSA-N 0 0 440.471 4.759 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2OC)cc1OC ZINC000028052633 569406875 /nfs/dbraw/zinc/40/68/75/569406875.db2.gz ZUMQRARXBVIOAJ-GYCJOSAFSA-N 0 0 446.503 4.967 50 30 IJEARN O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000028294240 569409620 /nfs/dbraw/zinc/40/96/20/569409620.db2.gz ZUBHGCXIPICGIE-NARKXODRSA-N 0 0 430.489 4.676 50 30 IJEARN C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2scc(-c3ccco3)c2c1=O ZINC000002620582 569411081 /nfs/dbraw/zinc/41/10/81/569411081.db2.gz DETNVVRCTFMWCI-UHFFFAOYSA-N 0 0 439.562 4.834 50 30 IJEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000002630613 569412319 /nfs/dbraw/zinc/41/23/19/569412319.db2.gz XPYKPOWASZPXIW-UHFFFAOYSA-N 0 0 446.363 4.705 50 30 IJEARN CC(C)c1c2c(N)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)sc2nc(N)c1C#N ZINC000215736175 569414703 /nfs/dbraw/zinc/41/47/03/569414703.db2.gz RRFNMPWQAPOVTB-UHFFFAOYSA-N 0 0 435.431 4.607 50 30 IJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCn3cc(Br)cn3)sc2C1 ZINC000002791196 569421567 /nfs/dbraw/zinc/42/15/67/569421567.db2.gz CIXCBMXPXLZNRZ-GFCCVEGCSA-N 0 0 435.391 4.759 50 30 IJEARN CCCCCCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000002887897 569424197 /nfs/dbraw/zinc/42/41/97/569424197.db2.gz RWCRUDSZGBMBQU-UHFFFAOYSA-N 0 0 426.538 4.863 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)cc1C ZINC000003041534 569438450 /nfs/dbraw/zinc/43/84/50/569438450.db2.gz IPCZZZRDOKUHKF-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003256684 569443094 /nfs/dbraw/zinc/44/30/94/569443094.db2.gz KUHPDMVWKBZBHZ-OAHLLOKOSA-N 0 0 447.472 4.802 50 30 IJEARN N#Cc1ccc(N2CCC(C(=O)N(Cc3cccs3)c3ccc(F)cc3F)CC2)nc1 ZINC000058005796 569444463 /nfs/dbraw/zinc/44/44/63/569444463.db2.gz XEAJZVHBCHIODG-UHFFFAOYSA-N 0 0 438.503 4.743 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)Cc3ccc(Br)cc3)s2)cc1 ZINC000003341140 569446888 /nfs/dbraw/zinc/44/68/88/569446888.db2.gz MPOCQGSKNOVJRF-UHFFFAOYSA-N 0 0 445.367 4.646 50 30 IJEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)c1OC ZINC000217993664 569455639 /nfs/dbraw/zinc/45/56/39/569455639.db2.gz JZGHXEGLKUZESP-LZAZYHHXSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN C=CCn1c(COc2ccccc2F)nnc1SCc1noc(-c2cccs2)n1 ZINC000031631948 569456902 /nfs/dbraw/zinc/45/69/02/569456902.db2.gz WQELKCHPTLZBMG-UHFFFAOYSA-N 0 0 429.502 4.586 50 30 IJEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2[nH]ccc2c1 ZINC000032095671 569459855 /nfs/dbraw/zinc/45/98/55/569459855.db2.gz GZGKLRDDIJUOFZ-JOCHJYFZSA-N 0 0 427.504 4.512 50 30 IJEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)c1 ZINC000066437619 569462109 /nfs/dbraw/zinc/46/21/09/569462109.db2.gz USKFRROPKSWTCT-UHFFFAOYSA-N 0 0 440.503 4.646 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000008687178 569470068 /nfs/dbraw/zinc/47/00/68/569470068.db2.gz NPXLUVWKJDVGOG-DZRHBTRISA-N 0 0 425.554 4.728 50 30 IJEARN Clc1cccc(Cl)c1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008856888 569479819 /nfs/dbraw/zinc/47/98/19/569479819.db2.gz SCXFDATXLDPCLX-OEAKJJBVSA-N 0 0 434.375 4.605 50 30 IJEARN Cc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)nc2-c2ccc(C)cc2)cc1 ZINC000008861593 569480021 /nfs/dbraw/zinc/48/00/21/569480021.db2.gz CATFHALAJYTBIN-UHFFFAOYSA-N 0 0 443.576 4.867 50 30 IJEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1 ZINC000040012221 569482536 /nfs/dbraw/zinc/48/25/36/569482536.db2.gz YOBANTBOPCHXSX-UHFFFAOYSA-N 0 0 432.524 4.517 50 30 IJEARN N#CCCn1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc21 ZINC000008901362 569484307 /nfs/dbraw/zinc/48/43/07/569484307.db2.gz SDANEBCDCOJLEM-UHFFFAOYSA-N 0 0 427.533 4.988 50 30 IJEARN COc1ccc(N2C(SCC(N)=O)=N/C(=N\c3ccccc3C)C23CCCCC3)cc1 ZINC000008915917 569485675 /nfs/dbraw/zinc/48/56/75/569485675.db2.gz CLVPKNCAJXCCBF-ROMGYVFFSA-N 0 0 436.581 4.831 50 30 IJEARN O=C(C=Cc1ccco1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923601 569487039 /nfs/dbraw/zinc/48/70/39/569487039.db2.gz FVETYHHLGBKZLZ-YVSHKSEASA-N 0 0 442.298 4.993 50 30 IJEARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N=NCc2ccccc2O)s1 ZINC000008959042 569490307 /nfs/dbraw/zinc/49/03/07/569490307.db2.gz ZUXKGYFNLGJDIX-LSFURLLWSA-N 0 0 442.294 4.831 50 30 IJEARN C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000008982020 569494537 /nfs/dbraw/zinc/49/45/37/569494537.db2.gz KFLDOTZWBBQGMW-UHFFFAOYSA-N 0 0 443.576 4.835 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996789 569495921 /nfs/dbraw/zinc/49/59/21/569495921.db2.gz NWRYNBCBRLQHSL-JOCHJYFZSA-N 0 0 432.476 4.898 50 30 IJEARN CSc1nc(NCCOC(=O)c2ccc(Cl)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000009042141 569497706 /nfs/dbraw/zinc/49/77/06/569497706.db2.gz UDBPXJWIWUBLPS-UHFFFAOYSA-N 0 0 438.940 4.968 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009046763 569498390 /nfs/dbraw/zinc/49/83/90/569498390.db2.gz KZFSOGXBYIYUIM-QFIPXVFZSA-N 0 0 432.451 4.792 50 30 IJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009088851 569500928 /nfs/dbraw/zinc/50/09/28/569500928.db2.gz XMTPXMPTTXWMFT-JOCHJYFZSA-N 0 0 444.443 4.776 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124469 569504363 /nfs/dbraw/zinc/50/43/63/569504363.db2.gz PXLJRIDIKFBGDY-JLTOFOAXSA-N 0 0 432.501 4.558 50 30 IJEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc2c1C ZINC000009133913 569507006 /nfs/dbraw/zinc/50/70/06/569507006.db2.gz XSRMRRIFPQQZEQ-UHFFFAOYSA-N 0 0 434.492 4.504 50 30 IJEARN O=C(C=CNc1ccc([N+](=O)[O-])cc1Br)c1ccc(Br)cc1 ZINC000009185622 569510097 /nfs/dbraw/zinc/51/00/97/569510097.db2.gz FIKACGORPWFUKK-BQYQJAHWSA-N 0 0 426.064 4.928 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1 ZINC000009289881 569519629 /nfs/dbraw/zinc/51/96/29/569519629.db2.gz LDEJYKLGUSNMHN-ZDUSSCGKSA-N 0 0 433.990 4.977 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000009353909 569525070 /nfs/dbraw/zinc/52/50/70/569525070.db2.gz ZRHBLDNJDMHOPT-QRQCRPRQSA-N 0 0 431.513 4.850 50 30 IJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000009358325 569525593 /nfs/dbraw/zinc/52/55/93/569525593.db2.gz KNFQPRXODUIEKE-RJGADWEDSA-N 0 0 434.334 4.832 50 30 IJEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1 ZINC000009361234 569525868 /nfs/dbraw/zinc/52/58/68/569525868.db2.gz SWBJMYBVRUHIAW-NRFANRHFSA-N 0 0 434.879 4.522 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000009463166 569537456 /nfs/dbraw/zinc/53/74/56/569537456.db2.gz YNMQZOZBILCNFP-BVZFJXPGSA-N 0 0 439.511 4.831 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CCOC)c1C ZINC000009464882 569537795 /nfs/dbraw/zinc/53/77/95/569537795.db2.gz RKPRIAJFCWSNLJ-UHFFFAOYSA-N 0 0 444.988 4.824 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000009470821 569538892 /nfs/dbraw/zinc/53/88/92/569538892.db2.gz NUAMPUWGBBPLRO-QFIPXVFZSA-N 0 0 432.476 4.727 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C#N ZINC000009500703 569541582 /nfs/dbraw/zinc/54/15/82/569541582.db2.gz OYNSQVLLIFLDFC-UHFFFAOYSA-N 0 0 438.557 4.601 50 30 IJEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000009545886 569546199 /nfs/dbraw/zinc/54/61/99/569546199.db2.gz INJXUHJJDGCSDT-UHFFFAOYSA-N 0 0 429.530 4.870 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000009582896 569549235 /nfs/dbraw/zinc/54/92/35/569549235.db2.gz WNOBXPVBISZUSW-UHFFFAOYSA-N 0 0 449.923 4.842 50 30 IJEARN Cc1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c(C#N)c1C ZINC000009714835 569562864 /nfs/dbraw/zinc/56/28/64/569562864.db2.gz BNLMOHLSDQPXTG-UHFFFAOYSA-N 0 0 425.535 4.598 50 30 IJEARN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009763276 569566644 /nfs/dbraw/zinc/56/66/44/569566644.db2.gz KXDDOLDKWMHQQA-WSDLNYQXSA-N 0 0 440.799 4.822 50 30 IJEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc(-c2ccc(C)cc2)no1 ZINC000009799827 569568605 /nfs/dbraw/zinc/56/86/05/569568605.db2.gz ZMNHRHUNKJBXKQ-UHFFFAOYSA-N 0 0 437.500 4.833 50 30 IJEARN COc1ccccc1C(=O)N1[C@H](C(=O)Nc2sc(C)c(C)c2C#N)C[C@H]2CCCC[C@@H]21 ZINC000071843958 569582288 /nfs/dbraw/zinc/58/22/88/569582288.db2.gz CBQADHRYCMWRCD-UXPWSPDFSA-N 0 0 437.565 4.657 50 30 IJEARN C#CC(CC)(CC)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 ZINC000012817546 518239465 /nfs/dbraw/zinc/23/94/65/518239465.db2.gz HICGMQFDNNLJQX-UHFFFAOYSA-N 0 0 431.627 4.590 50 30 IJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O ZINC000001154704 518265840 /nfs/dbraw/zinc/26/58/40/518265840.db2.gz AOOPJFIMLDLBOO-MOSHPQCFSA-N 0 0 427.909 4.987 50 30 IJEARN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12)c1ccccc1 ZINC000013550757 518471895 /nfs/dbraw/zinc/47/18/95/518471895.db2.gz PVAXKQVWAZOWAF-DFNYEEGXSA-N 0 0 435.487 4.701 50 30 IJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000033591972 518744187 /nfs/dbraw/zinc/74/41/87/518744187.db2.gz NCCUZFUJHDRSIW-UHFFFAOYSA-N 0 0 434.511 4.893 50 30 IJEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccccc1C ZINC000035809372 518744899 /nfs/dbraw/zinc/74/48/99/518744899.db2.gz OSCRUECOUORQHN-UHFFFAOYSA-N 0 0 430.548 4.796 50 30 IJEARN C=CCN(Cc1coc(-c2cccs2)n1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000021941123 518794991 /nfs/dbraw/zinc/79/49/91/518794991.db2.gz SLFLMFWLMYEFLL-UHFFFAOYSA-N 0 0 428.457 4.799 50 30 IJEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000020868180 518848507 /nfs/dbraw/zinc/84/85/07/518848507.db2.gz OPWPDOOEIVWQHY-DEOSSOPVSA-N 0 0 433.508 4.538 50 30 IJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc(F)cc2F)c1 ZINC000037601141 518901109 /nfs/dbraw/zinc/90/11/09/518901109.db2.gz GUHJNPYHMFLRCL-UHFFFAOYSA-N 0 0 434.486 4.965 50 30 IJEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)Nc2ccc(OC)cc2)c1 ZINC000037600483 518903285 /nfs/dbraw/zinc/90/32/85/518903285.db2.gz VXRRCXANEPQPHZ-UHFFFAOYSA-N 0 0 447.510 4.918 50 30 IJEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035871924 518921873 /nfs/dbraw/zinc/92/18/73/518921873.db2.gz HKIZPQHMPAPCJL-TZIWHRDSSA-N 0 0 449.904 4.529 50 30 IJEARN C=CCNc1nc(C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)cs1 ZINC000013112355 518963250 /nfs/dbraw/zinc/96/32/50/518963250.db2.gz IVKGQLRMLZRKMS-IBGZPJMESA-N 0 0 432.498 4.906 50 30 IJEARN C=CCOc1cc(Br)c(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC ZINC000002085913 519007304 /nfs/dbraw/zinc/00/73/04/519007304.db2.gz FHYBBVMXPMRZGQ-BOPFTXTBSA-N 0 0 428.282 4.757 50 30 IJEARN C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000012540635 519203917 /nfs/dbraw/zinc/20/39/17/519203917.db2.gz LLUQILNJWAXYQG-GASCZTMLSA-N 0 0 443.594 4.786 50 30 IJEARN C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccoc1C ZINC000009820537 519211007 /nfs/dbraw/zinc/21/10/07/519211007.db2.gz RISFKFZGGYPMBG-UHFFFAOYSA-N 0 0 448.552 4.566 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000008453195 519223841 /nfs/dbraw/zinc/22/38/41/519223841.db2.gz KHBUYZUOTFLOSZ-UHFFFAOYSA-N 0 0 425.579 4.562 50 30 IJEARN C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccoc1C ZINC000013023726 519238719 /nfs/dbraw/zinc/23/87/19/519238719.db2.gz CYSZQEROJRQXRF-UHFFFAOYSA-N 0 0 448.342 4.859 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000013134995 519256642 /nfs/dbraw/zinc/25/66/42/519256642.db2.gz HWTJAQOBXRKNTG-CYBMUJFWSA-N 0 0 443.569 4.781 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O ZINC000013134064 519257729 /nfs/dbraw/zinc/25/77/29/519257729.db2.gz SRPQWTPKSAEYHY-CQSZACIVSA-N 0 0 428.941 4.998 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000013117222 519257870 /nfs/dbraw/zinc/25/78/70/519257870.db2.gz QELPYBVBDBHTLZ-VFNWGFHPSA-N 0 0 446.532 4.821 50 30 IJEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 ZINC000002618937 519829074 /nfs/dbraw/zinc/82/90/74/519829074.db2.gz MGFMGPDTWSLBAA-NRFANRHFSA-N 0 0 431.993 4.860 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000021721916 519877355 /nfs/dbraw/zinc/87/73/55/519877355.db2.gz PBXKFFGDDGDQLD-VWLOTQADSA-N 0 0 435.543 4.968 50 30 IJEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ZINC000002262178 520045008 /nfs/dbraw/zinc/04/50/08/520045008.db2.gz MBDWCTDMWGSQOI-UHFFFAOYSA-N 0 0 428.602 4.509 50 30 IJEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@H]1N1CCOCC1 ZINC000015861710 520244899 /nfs/dbraw/zinc/24/48/99/520244899.db2.gz XVZRZSOZALFLCW-KZLURRSOSA-N 0 0 438.984 4.816 50 30 IJEARN CCCCN(CCCC)/N=C/c1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 ZINC000008386628 520487961 /nfs/dbraw/zinc/48/79/61/520487961.db2.gz MSIGOHMKIOEONG-XQNSMLJCSA-N 0 0 442.472 4.958 50 30 IJEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCC(c2ccccc2)CC1 ZINC000012652247 520788202 /nfs/dbraw/zinc/78/82/02/520788202.db2.gz IZUOORUNVGIWCA-UHFFFAOYSA-N 0 0 444.557 4.751 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000012486249 520880516 /nfs/dbraw/zinc/88/05/16/520880516.db2.gz COHLQKJOHVEKRQ-HSZRJFAPSA-N 0 0 428.488 4.880 50 30 IJEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1 ZINC000002542885 520921043 /nfs/dbraw/zinc/92/10/43/520921043.db2.gz IBXGZDOGIVNSRF-PCLIKHOPSA-N 0 0 449.532 4.634 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006196542 521235712 /nfs/dbraw/zinc/23/57/12/521235712.db2.gz LLULJXMFEJXVKX-RUZDIDTESA-N 0 0 447.531 4.805 50 30 IJEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064874189 521241819 /nfs/dbraw/zinc/24/18/19/521241819.db2.gz SVKSYFICUCDCKK-XMMPIXPASA-N 0 0 442.519 4.865 50 30 IJEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1Cl ZINC000006090187 521246539 /nfs/dbraw/zinc/24/65/39/521246539.db2.gz JLMASIYSUHFGTF-JYYJXNPCSA-N 0 0 440.927 4.970 50 30 IJEARN CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008452365 521516731 /nfs/dbraw/zinc/51/67/31/521516731.db2.gz PYYUBFNTSIZORH-JRLDGGGSSA-N 0 0 445.338 4.860 50 30 IJEARN CN(C)N1C(=O)C[C@@H](c2ccccc2C(F)(F)F)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000012413962 521943146 /nfs/dbraw/zinc/94/31/46/521943146.db2.gz IPGLIEZMJKUHKI-WMZOPIPTSA-N 0 0 428.454 4.899 50 30 IJEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000013143790 521992683 /nfs/dbraw/zinc/99/26/83/521992683.db2.gz DGSPNPFDMSEQDG-AFUMVMLFSA-N 0 0 448.479 4.684 50 30 IJEARN CN(C)c1ccc(C(N=Nc2cnnc(Cl)c2Cl)c2ccc(N(C)C)cc2)cc1 ZINC000004821622 522137989 /nfs/dbraw/zinc/13/79/89/522137989.db2.gz VCCADDKRBQEMMJ-UHFFFAOYSA-N 0 0 429.355 4.780 50 30 IJEARN CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000013563986 523421681 /nfs/dbraw/zinc/42/16/81/523421681.db2.gz UGOSNZOLYFIZAU-NVHJWRPJSA-N 0 0 446.370 4.702 50 30 IJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)S2)cc1 ZINC000008722750 523468968 /nfs/dbraw/zinc/46/89/68/523468968.db2.gz RPGWYEKDABJOHB-SSDVNMTOSA-N 0 0 447.516 4.723 50 30 IJEARN COc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1 ZINC000009033958 523541824 /nfs/dbraw/zinc/54/18/24/523541824.db2.gz UNGBGWHQZCUPIC-MDWZMJQESA-N 0 0 448.471 4.836 50 30 biogenic IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000013570019 523563301 /nfs/dbraw/zinc/56/33/01/523563301.db2.gz AIEKRIABOLVVBU-JOCHJYFZSA-N 0 0 448.906 4.831 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(C)c2C)c1C ZINC000032971603 523639657 /nfs/dbraw/zinc/63/96/57/523639657.db2.gz DWZIGXIJDDAVRL-UHFFFAOYSA-N 0 0 446.599 4.601 50 30 IJEARN CN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(C#N)CCCCC1 ZINC000023419182 523830177 /nfs/dbraw/zinc/83/01/77/523830177.db2.gz ZKHPHLLGSCALFU-UHFFFAOYSA-N 0 0 436.352 4.566 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021722266 523904310 /nfs/dbraw/zinc/90/43/10/523904310.db2.gz QRCYECVQNIJGJM-OAQYLSRUSA-N 0 0 425.554 4.721 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)c1 ZINC000036611865 524111774 /nfs/dbraw/zinc/11/17/74/524111774.db2.gz CBMSZUZTXORZEV-CQSZACIVSA-N 0 0 440.834 4.716 50 30 IJEARN Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000002531531 524227538 /nfs/dbraw/zinc/22/75/38/524227538.db2.gz XLWSAKFNCQSYOL-YZSQISJMSA-N 0 0 444.512 4.680 50 30 IJEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCCC1 ZINC000012569109 524287391 /nfs/dbraw/zinc/28/73/91/524287391.db2.gz WUJXZAKIYFAWPO-SFHVURJKSA-N 0 0 436.625 4.948 50 30 IJEARN Cc1cccc(CN2c3ccccc3/C(=N/NC(=S)Nc3c(C)cccc3C)C2=O)c1 ZINC000003041600 524410895 /nfs/dbraw/zinc/41/08/95/524410895.db2.gz XEDXMMSPLNNKLC-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)sc2C1 ZINC000012568116 524431992 /nfs/dbraw/zinc/43/19/92/524431992.db2.gz YEKLSJLGYRPIJQ-AWEZNQCLSA-N 0 0 449.605 4.933 50 30 IJEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(F)cc3F)S2(=O)=O)cc1 ZINC000020575690 524486456 /nfs/dbraw/zinc/48/64/56/524486456.db2.gz SAEXQLJZULDHGJ-ODLFYWEKSA-N 0 0 446.500 4.821 50 30 IJEARN Cc1cccc(NC(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 ZINC000009129034 524568636 /nfs/dbraw/zinc/56/86/36/524568636.db2.gz ZKXPLNLBPOQCCQ-UHFFFAOYSA-N 0 0 441.539 4.715 50 30 IJEARN Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccncc3)N(Cc3ccco3)C2=O)cc1Cl ZINC000012195158 524669124 /nfs/dbraw/zinc/66/91/24/524669124.db2.gz CMAQAJCSCACJCP-PQSQLZRBSA-N 0 0 438.940 4.713 50 30 IJEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013424171 524675170 /nfs/dbraw/zinc/67/51/70/524675170.db2.gz KZAFXHLVGZUMSI-VXNXHJTFSA-N 0 0 427.928 4.747 50 30 IJEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3F)nn21 ZINC000096319735 524805074 /nfs/dbraw/zinc/80/50/74/524805074.db2.gz RPXBHCCXDBJMED-NRFANRHFSA-N 0 0 436.512 4.740 50 30 IJEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001132828 525021490 /nfs/dbraw/zinc/02/14/90/525021490.db2.gz RUVSFYFRRMNRNB-XMMPIXPASA-N 0 0 444.531 4.966 50 30 IJEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)no1 ZINC000021722762 525144677 /nfs/dbraw/zinc/14/46/77/525144677.db2.gz FCKNHEWSTRHOEO-QHCPKHFHSA-N 0 0 434.521 4.664 50 30 IJEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000013080653 525385288 /nfs/dbraw/zinc/38/52/88/525385288.db2.gz CKBZDLTXUMADBW-DEOSSOPVSA-N 0 0 432.520 4.619 50 30 IJEARN Cc1[nH]nc(NC(=O)C=Cc2ccc(OCC#N)cc2)c1-c1cccc(Br)c1 ZINC000096055558 525474312 /nfs/dbraw/zinc/47/43/12/525474312.db2.gz CPDSMZDVSDKGIU-YFHOEESVSA-N 0 0 437.297 4.702 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@@H](C)C3)C1=O)cn2C ZINC000020663680 525597751 /nfs/dbraw/zinc/59/77/51/525597751.db2.gz ALLOFORPFNVPQA-JKHIYUEESA-N 0 0 432.520 4.741 50 30 IJEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C1=O)cn2C ZINC000013654256 525598175 /nfs/dbraw/zinc/59/81/75/525598175.db2.gz VKYHRZAQGUHHKK-DSEYXONGSA-N 0 0 446.547 4.987 50 30 IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000022215973 525675541 /nfs/dbraw/zinc/67/55/41/525675541.db2.gz BYUSLZABXBWURW-DEOSSOPVSA-N 0 0 444.579 4.699 50 30 IJEARN Cc1ccc([C@@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009430268 525866646 /nfs/dbraw/zinc/86/66/46/525866646.db2.gz BKTLURDTKQGBIE-FQEVSTJZSA-N 0 0 437.503 4.662 50 30 IJEARN C[C@@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)NC1(C#N)CCCCC1 ZINC000008862120 526006380 /nfs/dbraw/zinc/00/63/80/526006380.db2.gz UZBLSUXAQPSNHS-OAHLLOKOSA-N 0 0 434.569 4.585 50 30 IJEARN N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1-n1c2ccccc2nc1C(F)(F)F ZINC000009662689 526467496 /nfs/dbraw/zinc/46/74/96/526467496.db2.gz BDVNHRBDJZTPHK-UHFFFAOYSA-N 0 0 426.358 4.730 50 30 IJEARN O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](c2ccccc2)C1 ZINC000023001898 526960885 /nfs/dbraw/zinc/96/08/85/526960885.db2.gz WWYKWTNFJAAIMW-MRXNPFEDSA-N 0 0 435.877 4.906 50 30 IJEARN O=C1CCCC2=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@@H](c3cccc(O)c3)C12 ZINC000009638118 526969435 /nfs/dbraw/zinc/96/94/35/526969435.db2.gz GOIYLZACWXTRMK-IBGZPJMESA-N 0 0 427.291 4.980 50 30 IJEARN O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000017097355 527022431 /nfs/dbraw/zinc/02/24/31/527022431.db2.gz UJTHIHCNSPWZIX-JSGCOSHPSA-N 0 0 431.275 4.906 50 30 IJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009242689 527023957 /nfs/dbraw/zinc/02/39/57/527023957.db2.gz WSVBWDUDCKPECK-HUTHGQBESA-N 0 0 436.340 4.584 50 30 IJEARN O=C1C[C@@H](c2ccccc2OCc2ccccc2F)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101601226 527024998 /nfs/dbraw/zinc/02/49/98/527024998.db2.gz UVMWVUOVLGSCLB-IBGZPJMESA-N 0 0 428.415 4.769 50 30 IJEARN O=C1c2ccc([O-])c(C[NH+]3CCCCCC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000013655616 527122489 /nfs/dbraw/zinc/12/24/89/527122489.db2.gz HZWXXPCRXKXTSW-NHDPSOOVSA-N 0 0 441.911 4.904 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccc(Br)cc1)CN(Cc1cccnc1)CO3 ZINC000020650453 527124749 /nfs/dbraw/zinc/12/47/49/527124749.db2.gz XBOGQYLMSWPHOU-FBHDLOMBSA-N 0 0 449.304 4.812 50 30 IJEARN O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 ZINC000002530360 527203871 /nfs/dbraw/zinc/20/38/71/527203871.db2.gz HVPIWXSBNCITAH-YDZHTSKRSA-N 0 0 435.332 4.885 50 30 IJEARN O=C(Nc1cccc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1)c1ccc(F)cc1 ZINC000012320999 527323430 /nfs/dbraw/zinc/32/34/30/527323430.db2.gz SOLHTCLXTUYHCG-UHFFFAOYSA-N 0 0 438.256 4.913 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1cccc(F)c1 ZINC000032972330 527627326 /nfs/dbraw/zinc/62/73/26/527627326.db2.gz CTRGXVFOFCXJOH-UHFFFAOYSA-N 0 0 435.547 4.872 50 30 IJEARN COc1ccc([C@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000000626146 555512597 /nfs/dbraw/zinc/51/25/97/555512597.db2.gz UZSAVLNAQGCPCF-VWLOTQADSA-N 0 0 427.500 4.793 50 30 IJEARN N#C[C@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 ZINC000000727258 555551704 /nfs/dbraw/zinc/55/17/04/555551704.db2.gz FLXVJMMEHYRKEO-ZDUSSCGKSA-N 0 0 444.354 4.618 50 30 IJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 ZINC000000815908 555562554 /nfs/dbraw/zinc/56/25/54/555562554.db2.gz KFPOOBLYEBYBKQ-FOPRYUNUSA-N 0 0 441.325 4.680 50 30 IJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000000909206 555582266 /nfs/dbraw/zinc/58/22/66/555582266.db2.gz PBMIJXGCIDSUHA-XMMPIXPASA-N 0 0 441.483 4.504 50 30 IJEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937284 555586006 /nfs/dbraw/zinc/58/60/06/555586006.db2.gz CGLHZYDKWVIUFQ-IBGZPJMESA-N 0 0 448.592 4.980 50 30 IJEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OCc1ccccc1Cl ZINC000000955864 555590344 /nfs/dbraw/zinc/59/03/44/555590344.db2.gz RYDJNQMIWBFVFA-JOCHJYFZSA-N 0 0 436.899 4.541 50 30 IJEARN O=C(COc1ccccc1/C=C1/S/C(=N\c2ccccc2)NC1=O)Nc1ccccc1 ZINC000000998942 555599574 /nfs/dbraw/zinc/59/95/74/555599574.db2.gz IKQIEWYRQDAXOE-RCCKNPSSSA-N 0 0 429.501 4.596 50 30 IJEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000001010093 555601708 /nfs/dbraw/zinc/60/17/08/555601708.db2.gz OMFSGSKKHLAFOP-UGSOOPFHSA-N 0 0 444.314 4.851 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1Br ZINC000001130226 555643991 /nfs/dbraw/zinc/64/39/91/555643991.db2.gz BZPACXPALNCRHD-ZUOKHONESA-N 0 0 442.309 4.577 50 30 IJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000001188667 555675186 /nfs/dbraw/zinc/67/51/86/555675186.db2.gz SKELPJVFKOGYGI-HSZRJFAPSA-N 0 0 447.531 4.883 50 30 biogenic IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001202307 555679103 /nfs/dbraw/zinc/67/91/03/555679103.db2.gz REMCRWXOWODPEW-SBUREZEXSA-N 0 0 432.476 4.520 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001202315 555679115 /nfs/dbraw/zinc/67/91/15/555679115.db2.gz REMCRWXOWODPEW-HXOBKFHXSA-N 0 0 432.476 4.520 50 30 IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000001413460 555694634 /nfs/dbraw/zinc/69/46/34/555694634.db2.gz BGFKQPUJROEQAM-QFIPXVFZSA-N 0 0 430.435 4.721 50 30 IJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000001445619 555698732 /nfs/dbraw/zinc/69/87/32/555698732.db2.gz QGYKQIOGFADGJB-OAQYLSRUSA-N 0 0 432.407 4.825 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002055137 555730343 /nfs/dbraw/zinc/73/03/43/555730343.db2.gz OYDPWJDYNZRTRL-QFIPXVFZSA-N 0 0 427.541 4.738 50 30 IJEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1 ZINC000002542592 555786747 /nfs/dbraw/zinc/78/67/47/555786747.db2.gz GDJVATHFOCCQJA-PCLIKHOPSA-N 0 0 433.533 4.933 50 30 IJEARN COc1ccccc1C=CC(=O)NC1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000002592229 555789267 /nfs/dbraw/zinc/78/92/67/555789267.db2.gz KVPQGJQVHNHOAL-OFYULWLWSA-N 0 0 449.514 4.993 50 30 IJEARN CSc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000002757656 555811553 /nfs/dbraw/zinc/81/15/53/555811553.db2.gz FAXQLLHDVQJTKP-XMMPIXPASA-N 0 0 449.572 4.999 50 30 IJEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000002784150 555820128 /nfs/dbraw/zinc/82/01/28/555820128.db2.gz DVDAOFMTRRPBHI-IBGZPJMESA-N 0 0 438.351 4.930 50 30 IJEARN CN(CCN(C)/N=C/c1c(O)ccc2ccccc21)/N=C/c1c(O)ccc2ccccc21 ZINC000002898732 555860618 /nfs/dbraw/zinc/86/06/18/555860618.db2.gz KBMCBGWNAQKUKX-XUIWWLCJSA-N 0 0 426.520 4.636 50 30 IJEARN CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004066603 555957744 /nfs/dbraw/zinc/95/77/44/555957744.db2.gz CHNVVVSHZRJHDW-HSZRJFAPSA-N 0 0 425.525 4.635 50 30 IJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCC)c(OC)c1 ZINC000004066581 555957813 /nfs/dbraw/zinc/95/78/13/555957813.db2.gz GTMHBRQQESUKRP-HSZRJFAPSA-N 0 0 439.552 4.817 50 30 IJEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 ZINC000004945334 556023113 /nfs/dbraw/zinc/02/31/13/556023113.db2.gz ZETXHDFPDSAHAA-JOCHJYFZSA-N 0 0 429.582 4.740 50 30 IJEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000006351836 556085572 /nfs/dbraw/zinc/08/55/72/556085572.db2.gz HPLNXJCWOLHCMS-HSZRJFAPSA-N 0 0 446.503 4.940 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000006489641 556091404 /nfs/dbraw/zinc/09/14/04/556091404.db2.gz MWOANJYOOFZTQI-YVLHZVERSA-N 0 0 431.897 4.598 50 30 IJEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000008385164 556161176 /nfs/dbraw/zinc/16/11/76/556161176.db2.gz GWEUAOVDDMRLAS-YIGGXCJMSA-N 0 0 435.471 4.994 50 30 IJEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 ZINC000008438760 556174918 /nfs/dbraw/zinc/17/49/18/556174918.db2.gz BKQJLAWKMNQSHT-JFDXAFBFSA-N 0 0 446.532 4.510 50 30 IJEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008448669 556180724 /nfs/dbraw/zinc/18/07/24/556180724.db2.gz DSGVPNDPCXMTBI-SMIHKQSGSA-N 0 0 441.531 4.720 50 30 biogenic,in-vitro IJEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(Br)c1O ZINC000008451996 556182473 /nfs/dbraw/zinc/18/24/73/556182473.db2.gz XBXLMFFUVKCVPS-XKOOYEHJSA-N 0 0 433.327 4.787 50 30 IJEARN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O ZINC000008695508 556200821 /nfs/dbraw/zinc/20/08/21/556200821.db2.gz BVURMOMMQMGUNG-BUVRLJJBSA-N 0 0 427.468 4.519 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008739229 556205809 /nfs/dbraw/zinc/20/58/09/556205809.db2.gz UNFGQYCJTQFUFC-KRWDZBQOSA-N 0 0 425.535 4.814 50 30 IJEARN COc1cc(OC)c(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000008768460 556213048 /nfs/dbraw/zinc/21/30/48/556213048.db2.gz MQUIKVXLALRCCH-ODCIPOBUSA-N 0 0 448.195 4.839 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009009503 556240571 /nfs/dbraw/zinc/24/05/71/556240571.db2.gz XBZQAUFNEOGNES-HSZRJFAPSA-N 0 0 446.478 4.786 50 30 IJEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 ZINC000009113697 556247798 /nfs/dbraw/zinc/24/77/98/556247798.db2.gz WQGPPECZZVSDCU-NLRVBDNBSA-N 0 0 447.560 4.586 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110859 556247841 /nfs/dbraw/zinc/24/78/41/556247841.db2.gz RHKVBTWQNSJWNB-QHCPKHFHSA-N 0 0 442.471 4.724 50 30 IJEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccccc3)nc2NC2=C1C(=O)CCC2 ZINC000009283115 556272190 /nfs/dbraw/zinc/27/21/90/556272190.db2.gz NJEOOIHFPZBLPL-HXUWFJFHSA-N 0 0 445.544 4.635 50 30 IJEARN CCC(=O)Oc1ccc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000009435104 556291564 /nfs/dbraw/zinc/29/15/64/556291564.db2.gz MFCVBKLQWCIXSY-QFIPXVFZSA-N 0 0 427.500 4.940 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009601459 556302435 /nfs/dbraw/zinc/30/24/35/556302435.db2.gz WKYMPHHJPZOWPK-NWIBBQCFSA-N 0 0 443.956 4.885 50 30 IJEARN O=C(COc1ccc2ccccc2c1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000013777399 556307720 /nfs/dbraw/zinc/30/77/20/556307720.db2.gz PNJWWBWVCCZMOF-IBGZPJMESA-N 0 0 447.882 4.683 50 30 IJEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000009861158 556314625 /nfs/dbraw/zinc/31/46/25/556314625.db2.gz WAUYPZFRIAQYGQ-VWLOTQADSA-N 0 0 444.579 4.843 50 30 IJEARN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cccc(Cl)c1 ZINC000013880454 556325983 /nfs/dbraw/zinc/32/59/83/556325983.db2.gz WPCZIGKQEQNUID-WSDLNYQXSA-N 0 0 440.799 4.822 50 30 IJEARN CCCOc1cc(Cl)c(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1OC ZINC000013915143 556332175 /nfs/dbraw/zinc/33/21/75/556332175.db2.gz PFYBEADFTZPJSW-VCHYOVAHSA-N 0 0 447.900 4.937 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2cccs2)cc1 ZINC000032829066 556413466 /nfs/dbraw/zinc/41/34/66/556413466.db2.gz YBDIQGGNWOGLJI-NRFANRHFSA-N 0 0 448.573 4.693 50 30 IJEARN C=C(C)CSc1nnc(SCC(=O)N(C)Cc2ccccc2Br)s1 ZINC000032674125 556415045 /nfs/dbraw/zinc/41/50/45/556415045.db2.gz MMMXCZWKSZDGKI-UHFFFAOYSA-N 0 0 444.445 4.720 50 30 IJEARN CCCCN(C)c1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682609 556427714 /nfs/dbraw/zinc/42/77/14/556427714.db2.gz MGFMOXCPGZRGOS-LJQANCHMSA-N 0 0 428.945 4.558 50 30 IJEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 ZINC000004548667 556445539 /nfs/dbraw/zinc/44/55/39/556445539.db2.gz UXNWYTWTDSBHEX-UHFFFAOYSA-N 0 0 425.602 4.822 50 30 IJEARN Cc1nc2ccccc2n1Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)ccc1Cl ZINC000072275415 556456035 /nfs/dbraw/zinc/45/60/35/556456035.db2.gz ZWZKXYZVDRYZSW-UHFFFAOYSA-N 0 0 436.924 4.719 50 30 IJEARN N#Cc1ccccc1OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000014907706 556458009 /nfs/dbraw/zinc/45/80/09/556458009.db2.gz YQTJUNYAFAEQBE-UHFFFAOYSA-N 0 0 439.393 4.847 50 30 IJEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000016037442 556577762 /nfs/dbraw/zinc/57/77/62/556577762.db2.gz WQPKITSKVGYYQI-NXCFDTQHSA-N 0 0 430.511 4.983 50 30 IJEARN CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 ZINC000016161407 556586352 /nfs/dbraw/zinc/58/63/52/556586352.db2.gz LVJYGRKFFUAAKQ-GZTJUZNOSA-N 0 0 447.354 4.920 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(C)c2C)c1C ZINC000032973383 556593674 /nfs/dbraw/zinc/59/36/74/556593674.db2.gz OWCDUIUTDXTJKV-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=N)c1cccc(Br)c1 ZINC000016426710 556606848 /nfs/dbraw/zinc/60/68/48/556606848.db2.gz LGBMBLKUBHMEAG-UHFFFAOYSA-N 0 0 434.677 4.543 50 30 IJEARN CCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997309 556609277 /nfs/dbraw/zinc/60/92/77/556609277.db2.gz LEUDWKRTGIJYSU-HSZRJFAPSA-N 0 0 445.548 4.993 50 30 IJEARN CCOC(=O)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 ZINC000060155256 556616393 /nfs/dbraw/zinc/61/63/93/556616393.db2.gz ANJMDAJKISVFNZ-OAQYLSRUSA-N 0 0 444.556 4.861 50 30 IJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000005025689 556622638 /nfs/dbraw/zinc/62/26/38/556622638.db2.gz FZEDQJYJIWCREK-PTHMFHIQSA-N 0 0 425.554 4.728 50 30 IJEARN O=S(=O)(c1ccc(-c2csc(N=NC=CCc3ccccc3)n2)cc1)N1CCCC1 ZINC000016732588 556631871 /nfs/dbraw/zinc/63/18/71/556631871.db2.gz AEQOZXDAVAPZRI-SKRBABGKSA-N 0 0 438.578 4.706 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O ZINC000005091978 556633550 /nfs/dbraw/zinc/63/35/50/556633550.db2.gz CQTZRWVVIICKOU-DZRHBTRISA-N 0 0 425.554 4.728 50 30 IJEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O)c1ccccc1 ZINC000011869177 556667783 /nfs/dbraw/zinc/66/77/83/556667783.db2.gz FQECQSFSLPSTOO-LWUPDDLQSA-N 0 0 430.456 4.995 50 30 biogenic IJEARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000100772854 556668984 /nfs/dbraw/zinc/66/89/84/556668984.db2.gz LQIPBFZECHDMLF-WYMPLXKRSA-N 0 0 427.522 4.877 50 30 IJEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000017195086 556672681 /nfs/dbraw/zinc/67/26/81/556672681.db2.gz QQYFLALKOMUAIV-OAHLLOKOSA-N 0 0 440.286 4.864 50 30 IJEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000018087471 556683696 /nfs/dbraw/zinc/68/36/96/556683696.db2.gz ZKFHFBYZQZKNAQ-NRFANRHFSA-N 0 0 439.581 4.755 50 30 IJEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000013726776 556718410 /nfs/dbraw/zinc/71/84/10/556718410.db2.gz FRHZSGAXZJUFHT-LJQANCHMSA-N 0 0 440.908 4.584 50 30 IJEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2CCCCCC2)c1 ZINC000002620478 556800552 /nfs/dbraw/zinc/80/05/52/556800552.db2.gz AISJPBHQBZUJNZ-UHFFFAOYSA-N 0 0 442.581 4.529 50 30 IJEARN COc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1CSc1nc(C)cc(C(F)F)n1 ZINC000019640741 556837149 /nfs/dbraw/zinc/83/71/49/556837149.db2.gz ANAGYXRYTCDDKV-FNORWQNLSA-N 0 0 444.507 4.962 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccncc2)cc1 ZINC000019644836 556839471 /nfs/dbraw/zinc/83/94/71/556839471.db2.gz RIHPDXNXLIKYNO-NBGIEHNGSA-N 0 0 446.547 4.651 50 30 IJEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953113 556849996 /nfs/dbraw/zinc/84/99/96/556849996.db2.gz CQXPPWQHEFOTLV-QHCPKHFHSA-N 0 0 443.609 4.865 50 30 IJEARN CCCCCCCCn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O ZINC000097992793 557002427 /nfs/dbraw/zinc/00/24/27/557002427.db2.gz UWCNDXWJABVMQV-UHFFFAOYSA-N 0 0 428.920 4.622 50 30 IJEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000046021755 557021253 /nfs/dbraw/zinc/02/12/53/557021253.db2.gz QFPSWHLURCWFQI-UHFFFAOYSA-N 0 0 446.526 4.623 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(c3ccccc3OC)CC2)c1 ZINC000032946347 557031694 /nfs/dbraw/zinc/03/16/94/557031694.db2.gz CLQJDQIGPAVDOE-UHFFFAOYSA-N 0 0 442.563 4.688 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1 ZINC000049371908 557094483 /nfs/dbraw/zinc/09/44/83/557094483.db2.gz AIYQCQXEWDMHOG-QGZVFWFLSA-N 0 0 435.890 4.663 50 30 IJEARN Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c1 ZINC000033317838 557099377 /nfs/dbraw/zinc/09/93/77/557099377.db2.gz OHFXNKVCMQVXGN-UHFFFAOYSA-N 0 0 428.561 4.551 50 30 IJEARN O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NCc1ccco1 ZINC000017858762 557126636 /nfs/dbraw/zinc/12/66/36/557126636.db2.gz CKBLFDOQWBUAKO-KSEXSDGBSA-N 0 0 431.261 4.627 50 30 IJEARN Cc1cc(C)c2nc(NC(=NC(=O)c3ccccc3)NC(=O)c3ccccc3)nc(C)c2c1 ZINC000017920944 557128855 /nfs/dbraw/zinc/12/88/55/557128855.db2.gz ASTWLHJVRDFWOC-UHFFFAOYSA-N 0 0 437.503 4.593 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000000702308 557138063 /nfs/dbraw/zinc/13/80/63/557138063.db2.gz IFHXTXZPGIPDQB-HSZRJFAPSA-N 0 0 429.472 4.569 50 30 IJEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009472188 557146955 /nfs/dbraw/zinc/14/69/55/557146955.db2.gz URTVQUFOHVGPAV-HSZRJFAPSA-N 0 0 446.478 4.570 50 30 IJEARN Cc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)o1 ZINC000604406337 557239897 /nfs/dbraw/zinc/23/98/97/557239897.db2.gz MKPYKACNVRQWAS-SOFYTKRASA-N 0 0 440.407 4.752 50 30 biogenic IJEARN COc1ccc(OC)c(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100292242 557256753 /nfs/dbraw/zinc/25/67/53/557256753.db2.gz ABCZVYUZMQXSFK-OAQYLSRUSA-N 0 0 428.525 4.563 50 30 IJEARN COC(=O)[C@@H](NC(=O)c1ccc(/N=C\c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100845858 557277187 /nfs/dbraw/zinc/27/71/87/557277187.db2.gz CWYHILHPMCLADW-LPPAQDPDSA-N 0 0 446.547 4.631 50 30 IJEARN Cc1ccc(-c2nc(-c3nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o3)c(N)o2)cc1 ZINC000101412298 557284371 /nfs/dbraw/zinc/28/43/71/557284371.db2.gz ZITWPVKLUXLPJI-UHFFFAOYSA-N 0 0 442.266 4.910 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000101502784 557289971 /nfs/dbraw/zinc/28/99/71/557289971.db2.gz YPGUQHRFLCYIHA-HOGKFDNTSA-N 0 0 446.890 4.925 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccco1 ZINC000002860887 557313081 /nfs/dbraw/zinc/31/30/81/557313081.db2.gz POLMJTFIYHAIPV-UHFFFAOYSA-N 0 0 447.358 4.834 50 30 IJEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3cccs3)CC2)cc1 ZINC000014170876 557313450 /nfs/dbraw/zinc/31/34/50/557313450.db2.gz RJNKFDGNBCGSCC-UHFFFAOYSA-N 0 0 433.602 4.870 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102539652 557346621 /nfs/dbraw/zinc/34/66/21/557346621.db2.gz NQRSFWNHGCQANF-SOIUSXPSSA-N 0 0 443.474 4.771 50 30 IJEARN O=C(/C=C\c1ccccc1Cl)c1cc(Br)cc(Br)c(O)c1=O ZINC000033910886 557383383 /nfs/dbraw/zinc/38/33/83/557383383.db2.gz WEZVEUQSHLLHQL-WAYWQWQTSA-N 0 0 444.506 4.827 50 30 IJEARN COc1cc(Br)c(O)c(/C=N/c2ccc(I)cc2)c1 ZINC000100318575 557399592 /nfs/dbraw/zinc/39/95/92/557399592.db2.gz YEGUXACQYYWFJB-CAOOACKPSA-N 0 0 432.055 4.519 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102859569 557399745 /nfs/dbraw/zinc/39/97/45/557399745.db2.gz DNLDFYXATMFMGW-LFVOPCPISA-N 0 0 449.488 4.603 50 30 IJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O ZINC000004889146 557401535 /nfs/dbraw/zinc/40/15/35/557401535.db2.gz YWKPFGGYDKUEGK-ONRUDAJHSA-N 0 0 425.554 4.646 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102863067 557403292 /nfs/dbraw/zinc/40/32/92/557403292.db2.gz PXMCXTWXNGPDTL-NHFXJNLRSA-N 0 0 446.484 4.833 50 30 IJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000102866778 557404775 /nfs/dbraw/zinc/40/47/75/557404775.db2.gz DXRNOFPZWAOQQM-VCLBYKBQSA-N 0 0 426.428 4.777 50 30 IJEARN CN1C/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000025720581 557406250 /nfs/dbraw/zinc/40/62/50/557406250.db2.gz PLWPGDVHPRRUCQ-GEMWTQJRSA-N 0 0 448.262 4.791 50 30 IJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002591387 557409028 /nfs/dbraw/zinc/40/90/28/557409028.db2.gz ZNKUERTVIINSQQ-DYESRHJHSA-N 0 0 427.570 4.661 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102929178 557410778 /nfs/dbraw/zinc/41/07/78/557410778.db2.gz UOUANPRDIDIDAM-MOBKVPTQSA-N 0 0 445.446 4.629 50 30 IJEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102930241 557413932 /nfs/dbraw/zinc/41/39/32/557413932.db2.gz HSYQGXQUIWRJOP-SBXHHDGASA-N 0 0 442.515 4.836 50 30 IJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc1OC ZINC000100540925 557426067 /nfs/dbraw/zinc/42/60/67/557426067.db2.gz VPCMWOVEZJHPQZ-LDADJPATSA-N 0 0 427.298 4.829 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000104078464 557449730 /nfs/dbraw/zinc/44/97/30/557449730.db2.gz BAMRLDRIKVNSNG-ZHHPLPSFSA-N 0 0 429.472 4.639 50 30 IJEARN COc1ccc(-c2nn(C)c(N)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000025176491 557528803 /nfs/dbraw/zinc/52/88/03/557528803.db2.gz WQDPRXQCCGHKOQ-NJZZXSBJSA-N 0 0 443.351 4.828 50 30 IJEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2C)cc1 ZINC000044858661 557537708 /nfs/dbraw/zinc/53/77/08/557537708.db2.gz IGSAIVUQXVYACN-XMMPIXPASA-N 0 0 442.519 4.865 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)c1 ZINC000045940661 557549000 /nfs/dbraw/zinc/54/90/00/557549000.db2.gz ZCIRXYYLOSCHGH-UHFFFAOYSA-N 0 0 437.341 4.805 50 30 IJEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)c(C)c2)cc1OCC ZINC000045940495 557549101 /nfs/dbraw/zinc/54/91/01/557549101.db2.gz NDAJBPKOYUMNKW-UHFFFAOYSA-N 0 0 446.551 4.894 50 30 IJEARN N=C(NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000012956492 562983651 /nfs/dbraw/zinc/98/36/51/562983651.db2.gz MJNGCUKUBKRBTG-UHFFFAOYSA-N 0 0 427.597 4.930 50 30 IJEARN Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)c(=O)n(-c2ccccc2)n1C ZINC000000941785 568641472 /nfs/dbraw/zinc/64/14/72/568641472.db2.gz SUYLHLBXDNQHLA-UHFFFAOYSA-N 0 0 448.530 4.779 50 30 IJEARN CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000001205485 568737008 /nfs/dbraw/zinc/73/70/08/568737008.db2.gz QXADBFYEMZCEIT-MFOYZWKCSA-N 0 0 429.295 4.566 50 30 IJEARN C=CCn1c(SCC(=O)NC2CCCCCC2)nc2sc3c(c2c1=O)CCCCC3 ZINC000003426417 568748904 /nfs/dbraw/zinc/74/89/04/568748904.db2.gz DRSKTRDLIMUFRN-UHFFFAOYSA-N 0 0 445.654 4.844 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O ZINC000003470700 568750023 /nfs/dbraw/zinc/75/00/23/568750023.db2.gz JPTVFYSPVCWMQH-UHFFFAOYSA-N 0 0 449.395 4.998 50 30 IJEARN C#CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1cccc(F)c1 ZINC000001392056 568785356 /nfs/dbraw/zinc/78/53/56/568785356.db2.gz AZSKLCMUXSBTCT-UHFFFAOYSA-N 0 0 430.504 4.963 50 30 IJEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000001414758 568790404 /nfs/dbraw/zinc/79/04/04/568790404.db2.gz QSYZNKKRKUJYJO-HSZRJFAPSA-N 0 0 441.462 4.523 50 30 IJEARN CCc1cccc(NC(=NC(=O)c2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000015729153 568813349 /nfs/dbraw/zinc/81/33/49/568813349.db2.gz FLNKDWCAUWHECS-UHFFFAOYSA-N 0 0 444.554 4.814 50 30 IJEARN N#Cc1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2c(c1C(F)(F)F)CCC2 ZINC000006073482 568821028 /nfs/dbraw/zinc/82/10/28/568821028.db2.gz DIKMVNFONOAOLT-UHFFFAOYSA-N 0 0 435.515 4.638 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc2ccccc2o1 ZINC000015018925 568828071 /nfs/dbraw/zinc/82/80/71/568828071.db2.gz RQNCXQPIJAZVQK-UHFFFAOYSA-N 0 0 440.912 4.967 50 30 IJEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S ZINC000016804831 568830161 /nfs/dbraw/zinc/83/01/61/568830161.db2.gz KMFJUPJDRHPXRF-KOAZRBSPSA-N 0 0 437.542 4.701 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccncc1 ZINC000016788668 568830226 /nfs/dbraw/zinc/83/02/26/568830226.db2.gz ZPSPYSLHYZKGLW-UHFFFAOYSA-N 0 0 434.352 4.954 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1Cl ZINC000001118910 568833300 /nfs/dbraw/zinc/83/33/00/568833300.db2.gz JRJKLNXBASGPCS-UHFFFAOYSA-N 0 0 443.916 4.732 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc(C)c(C)c2c1=O ZINC000002399233 568835201 /nfs/dbraw/zinc/83/52/01/568835201.db2.gz MWOPBFSOQRSNKG-UHFFFAOYSA-N 0 0 433.986 4.953 50 30 IJEARN C=CCc1c(C)nc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)[nH]c1=O ZINC000002407754 568835429 /nfs/dbraw/zinc/83/54/29/568835429.db2.gz NSOFOUNUGANXNZ-UHFFFAOYSA-N 0 0 441.940 4.983 50 30 IJEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002410674 568835720 /nfs/dbraw/zinc/83/57/20/568835720.db2.gz KVLMRGVRWLQIGY-HXUWFJFHSA-N 0 0 445.500 4.576 50 30 IJEARN COC(=O)[C@H](c1ccccc1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000000641294 568841646 /nfs/dbraw/zinc/84/16/46/568841646.db2.gz KTUHMCBYAAWDBV-HXUWFJFHSA-N 0 0 440.536 4.962 50 30 IJEARN C=CCN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000019771042 568855151 /nfs/dbraw/zinc/85/51/51/568855151.db2.gz OOFJRPIGFVJAHJ-HXUWFJFHSA-N 0 0 438.549 4.617 50 30 IJEARN O=S(=O)(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc21)c1ccccc1 ZINC000004282054 568939890 /nfs/dbraw/zinc/93/98/90/568939890.db2.gz GFITXLBCILVZNU-WGOQTCKBSA-N 0 0 434.492 4.870 50 30 IJEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000005920825 568940424 /nfs/dbraw/zinc/94/04/24/568940424.db2.gz IVKWJQRYZNEULL-QHCPKHFHSA-N 0 0 437.536 4.707 50 30 IJEARN Cc1ccc(-c2noc(-c3cccnc3SCC(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000064757977 568952260 /nfs/dbraw/zinc/95/22/60/568952260.db2.gz ZJYUIKCSHYCEAE-UHFFFAOYSA-N 0 0 427.489 4.710 50 30 IJEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(SC)c4)CC3)c2c1 ZINC000065034323 569091864 /nfs/dbraw/zinc/09/18/64/569091864.db2.gz JIYGBUVSGOAPHW-UHFFFAOYSA-N 0 0 432.549 4.692 50 30 IJEARN CSc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1 ZINC000065034344 569091941 /nfs/dbraw/zinc/09/19/41/569091941.db2.gz OFSZNXRYRZJUIG-UHFFFAOYSA-N 0 0 434.540 4.500 50 30 IJEARN CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(C#N)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 ZINC000524731246 569126471 /nfs/dbraw/zinc/12/64/71/569126471.db2.gz PUVLHPZOHFJXTA-XMMPIXPASA-N 0 0 438.531 4.759 50 30 biogenic IJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000170615405 569146487 /nfs/dbraw/zinc/14/64/87/569146487.db2.gz SEDUWTHKTPGRTO-JTSKRJEESA-N 0 0 432.875 4.816 50 30 IJEARN C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCO2 ZINC000009883516 569150036 /nfs/dbraw/zinc/15/00/36/569150036.db2.gz QJXPYKHGSCVGBI-OAHLLOKOSA-N 0 0 446.484 4.622 50 30 IJEARN Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000016736752 569160523 /nfs/dbraw/zinc/16/05/23/569160523.db2.gz IGRVDKANUDEEFQ-OAQYLSRUSA-N 0 0 435.574 4.919 50 30 IJEARN CCOc1cc(C=NN=C2NC(=O)CS2)ccc1OCc1ccc(Cl)cc1Cl ZINC000252592802 569192698 /nfs/dbraw/zinc/19/26/98/569192698.db2.gz BHPUBBLEANWHIO-UHFFFAOYSA-N 0 0 438.336 4.524 50 30 IJEARN NC(=O)Cn1cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c2ccccc21 ZINC000252605616 569194418 /nfs/dbraw/zinc/19/44/18/569194418.db2.gz GKRYDDVKKYVKLO-KFEXUMGBSA-N 0 0 444.560 4.673 50 30 IJEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000252613749 569197454 /nfs/dbraw/zinc/19/74/54/569197454.db2.gz JDSAHKNGBUNAEI-UHFFFAOYSA-N 0 0 444.940 4.548 50 30 IJEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252623362 569201980 /nfs/dbraw/zinc/20/19/80/569201980.db2.gz OPHBSCZBWVXKMO-NRFANRHFSA-N 0 0 435.549 4.652 50 30 IJEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3)C(=O)N2C)cc1 ZINC000027527971 569263504 /nfs/dbraw/zinc/26/35/04/569263504.db2.gz DQFUPQPXXUZOTL-KCBWDOQGSA-N 0 0 437.565 4.943 50 30 IJEARN Cc1cccc2sc(NC(=O)C(F)(F)[C@@]3(F)OC(F)(F)C(F)(F)C3(F)F)nc21 ZINC000002296795 569268249 /nfs/dbraw/zinc/26/82/49/569268249.db2.gz DTOKUDAHWGJELQ-CYBMUJFWSA-N 0 0 438.271 4.738 50 30 IJEARN N#Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 ZINC000002330693 569274592 /nfs/dbraw/zinc/27/45/92/569274592.db2.gz BTAZDFTZEIONBK-UHFFFAOYSA-N 0 0 434.384 4.778 50 30 IJEARN CCSC(=Nc1ccccc1)Nc1c(C(=O)Nc2ccc(C)cc2)ncn1CC(C)=O ZINC000017971187 569283008 /nfs/dbraw/zinc/28/30/08/569283008.db2.gz QWSHSLIIJIDVEX-UHFFFAOYSA-N 0 0 435.553 4.886 50 30 IJEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(Br)cc2)c(C#N)c1C ZINC000000671278 569284995 /nfs/dbraw/zinc/28/49/95/569284995.db2.gz ZPALRTVEYDKVEE-DHZHZOJOSA-N 0 0 446.370 4.825 50 30 IJEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000027748751 569296452 /nfs/dbraw/zinc/29/64/52/569296452.db2.gz JQWHBECAJYJQKW-VWLOTQADSA-N 0 0 438.531 4.776 50 30 IJEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 ZINC000009583100 569297342 /nfs/dbraw/zinc/29/73/42/569297342.db2.gz MICKPJQDASPJLL-UHFFFAOYSA-N 0 0 443.507 4.735 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1ccccc1 ZINC000002401765 569299616 /nfs/dbraw/zinc/29/96/16/569299616.db2.gz CMQUCFDLGPRXPF-FQEVSTJZSA-N 0 0 438.487 4.664 50 30 IJEARN CCc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)n[nH]2)cc1 ZINC000013146177 569311954 /nfs/dbraw/zinc/31/19/54/569311954.db2.gz HSYGAQOHNFHHCB-UHFFFAOYSA-N 0 0 437.594 4.967 50 30 IJEARN COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc4c(c3)nc(C)n4C3CC3)no2)c1 ZINC000328591566 569317038 /nfs/dbraw/zinc/31/70/38/569317038.db2.gz MHYNFHKDRAELHP-UHFFFAOYSA-N 0 0 432.480 4.857 50 30 IJEARN Cc1cccc(Br)c1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000328593782 569317439 /nfs/dbraw/zinc/31/74/39/569317439.db2.gz ITXRQQNIYXFSSS-SFHVURJKSA-N 0 0 437.765 4.789 50 30 IJEARN N#Cc1c(N)nc(SCC(=O)Nc2ccccc2Cl)c(C#N)c1-c1cccs1 ZINC000019852238 569330385 /nfs/dbraw/zinc/33/03/85/569330385.db2.gz XUTCRFPLGZWCHM-UHFFFAOYSA-N 0 0 425.926 4.520 50 30 IJEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CCCC1=N2 ZINC000020327854 569360669 /nfs/dbraw/zinc/36/06/69/569360669.db2.gz YTHAIRYGJLQYGL-NRFANRHFSA-N 0 0 447.520 4.809 50 30 IJEARN N#Cc1cccc([C@@H](CC(=O)NCCc2ccccn2)c2c[nH]c3ccccc32)c1Cl ZINC000096290572 569390921 /nfs/dbraw/zinc/39/09/21/569390921.db2.gz LYIBIDDJIASIOV-OAQYLSRUSA-N 0 0 428.923 4.969 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3/C(=C/c3ccc(O[C@H](C)C#N)cc3)C2=O)cc1 ZINC000096402189 569400465 /nfs/dbraw/zinc/40/04/65/569400465.db2.gz YJCVPTWEFWJHEF-SDPDQUOZSA-N 0 0 438.483 4.709 50 30 IJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)n1 ZINC000002479007 569404598 /nfs/dbraw/zinc/40/45/98/569404598.db2.gz BQENCIVADLPDKC-QFIPXVFZSA-N 0 0 447.922 4.892 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000002501852 569405924 /nfs/dbraw/zinc/40/59/24/569405924.db2.gz WACVFNOZAPGSHU-IBGZPJMESA-N 0 0 433.533 4.927 50 30 IJEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)ccc1O ZINC000028053068 569406973 /nfs/dbraw/zinc/40/69/73/569406973.db2.gz DIWVNHWYFWBXRO-MWTRTKDXSA-N 0 0 432.476 4.751 50 30 IJEARN O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1ccc2c(c1)OCO2 ZINC000215723493 569414148 /nfs/dbraw/zinc/41/41/48/569414148.db2.gz HQQFYSFDGRRBOA-BHGWPJFGSA-N 0 0 425.897 4.945 50 30 IJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002658736 569415785 /nfs/dbraw/zinc/41/57/85/569415785.db2.gz PHLCPIWDFUFAST-UHFFFAOYSA-N 0 0 448.456 4.841 50 30 IJEARN CCc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1 ZINC000003041252 569438435 /nfs/dbraw/zinc/43/84/35/569438435.db2.gz KKBUUTBXUBGXTB-VYIQYICTSA-N 0 0 428.561 4.795 50 30 IJEARN CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000003221292 569442027 /nfs/dbraw/zinc/44/20/27/569442027.db2.gz QPFRLTVTFBCBEF-UHFFFAOYSA-N 0 0 437.590 4.839 50 30 IJEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NCC1CCCCC1 ZINC000003378044 569448642 /nfs/dbraw/zinc/44/86/42/569448642.db2.gz STISVSRVBKLOMY-UHFFFAOYSA-N 0 0 443.594 4.693 50 30 IJEARN N#Cc1ccccc1OCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 ZINC000058202273 569450384 /nfs/dbraw/zinc/45/03/84/569450384.db2.gz PFNHCJNYTDIWRN-UHFFFAOYSA-N 0 0 426.451 4.627 50 30 IJEARN Cc1cc2nnc(SCC(=O)N(CCC#N)c3cccc(Cl)c3)n2c2ccccc12 ZINC000003444890 569451336 /nfs/dbraw/zinc/45/13/36/569451336.db2.gz DGWBYCKXFYGCRG-UHFFFAOYSA-N 0 0 435.940 4.883 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)c1 ZINC000008400614 569463554 /nfs/dbraw/zinc/46/35/54/569463554.db2.gz CQNKMEMPVCZENL-VAWYXSNFSA-N 0 0 426.519 4.560 50 30 IJEARN O=C1c2ccccc2[C@H](/C=N/OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1 ZINC000008762271 569474322 /nfs/dbraw/zinc/47/43/22/569474322.db2.gz BREAALPYTZIVBL-LZKBWWOWSA-N 0 0 436.870 4.948 50 30 IJEARN O=S(=O)(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccc2ccccc2c1 ZINC000008861146 569479994 /nfs/dbraw/zinc/47/99/94/569479994.db2.gz CMZRKMXEUUOAHZ-WGOQTCKBSA-N 0 0 434.492 4.870 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O ZINC000009085380 569500552 /nfs/dbraw/zinc/50/05/52/569500552.db2.gz CTGRMFQJQNEGII-AWEZNQCLSA-N 0 0 441.940 4.558 50 30 IJEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000009095344 569501310 /nfs/dbraw/zinc/50/13/10/569501310.db2.gz ZNLNUYWDKWRBCL-UHFFFAOYSA-N 0 0 438.336 4.729 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009124470 569504369 /nfs/dbraw/zinc/50/43/69/569504369.db2.gz PXLJRIDIKFBGDY-VLIAUNLRSA-N 0 0 432.501 4.558 50 30 IJEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2OCC(C)(C)C1=O ZINC000009166739 569508945 /nfs/dbraw/zinc/50/89/45/569508945.db2.gz ULWSALVNNFLDRY-UHFFFAOYSA-N 0 0 442.581 4.723 50 30 IJEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171017 569509362 /nfs/dbraw/zinc/50/93/62/569509362.db2.gz VECMRRICWFLYKX-UHFFFAOYSA-N 0 0 442.581 4.723 50 30 IJEARN COc1ccc(/N=C2\S/C(=C\c3cc(Br)ccc3OC)C(=O)N2C)cc1 ZINC000009236655 569514125 /nfs/dbraw/zinc/51/41/25/569514125.db2.gz OMYQKPIYIWCNFZ-WQZDFCHPSA-N 0 0 433.327 4.700 50 30 IJEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](C)C2)c1 ZINC000009242843 569514747 /nfs/dbraw/zinc/51/47/47/569514747.db2.gz WVKFFLPDFJSDAW-JTSKRJEESA-N 0 0 434.565 4.522 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009271504 569517759 /nfs/dbraw/zinc/51/77/59/569517759.db2.gz ZCSZKSUPYCNCTL-QHCPKHFHSA-N 0 0 446.478 4.788 50 30 IJEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2[C@@H]1c1ccco1 ZINC000009347876 569524344 /nfs/dbraw/zinc/52/43/44/569524344.db2.gz JQGJUPKMTKKPPJ-OAQYLSRUSA-N 0 0 438.443 4.630 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000009375098 569527197 /nfs/dbraw/zinc/52/71/97/569527197.db2.gz ZRHBLDNJDMHOPT-OYHNWAKOSA-N 0 0 431.513 4.850 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379923 569527839 /nfs/dbraw/zinc/52/78/39/569527839.db2.gz QRXLZOSLWHJUEV-OAQYLSRUSA-N 0 0 432.407 4.825 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009411223 569531510 /nfs/dbraw/zinc/53/15/10/569531510.db2.gz GMGWTCVGYGFDAK-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000009419761 569532587 /nfs/dbraw/zinc/53/25/87/569532587.db2.gz QVLVYBLIKLIERR-QMHKHESXSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009424052 569533009 /nfs/dbraw/zinc/53/30/09/569533009.db2.gz FGYUMFJDYQIKPC-XMMPIXPASA-N 0 0 441.483 4.545 50 30 IJEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000009427415 569533370 /nfs/dbraw/zinc/53/33/70/569533370.db2.gz OBMUGOJDEREXAV-MGPUTAFESA-N 0 0 440.956 4.558 50 30 IJEARN Cc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1cccnc1 ZINC000009433884 569534654 /nfs/dbraw/zinc/53/46/54/569534654.db2.gz CPXDSAAKOCLZDB-HXUWFJFHSA-N 0 0 437.503 4.662 50 30 IJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000009472400 569538957 /nfs/dbraw/zinc/53/89/57/569538957.db2.gz IJZWRMHZYBDUQJ-QFIPXVFZSA-N 0 0 434.467 4.572 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1 ZINC000009478272 569539295 /nfs/dbraw/zinc/53/92/95/569539295.db2.gz CDBJXUSXRSOJOH-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O ZINC000009508508 569542275 /nfs/dbraw/zinc/54/22/75/569542275.db2.gz YDKVAKMORIRKFM-HNNXBMFYSA-N 0 0 439.968 4.696 50 30 IJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl ZINC000009517172 569543544 /nfs/dbraw/zinc/54/35/44/569543544.db2.gz URQYDJBJESXYHJ-OYHNWAKOSA-N 0 0 432.875 4.816 50 30 IJEARN COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000009584443 569549377 /nfs/dbraw/zinc/54/93/77/569549377.db2.gz TWMZGNCXXUBSMJ-NRFANRHFSA-N 0 0 437.839 4.887 50 30 IJEARN CCCCCCSc1nc2n(n1)[C@H](c1cccc(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000009597338 569550849 /nfs/dbraw/zinc/55/08/49/569550849.db2.gz HNVABUFFDIAJPQ-HXUWFJFHSA-N 0 0 442.585 4.990 50 30 IJEARN CN(C)c1ccc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009602018 569551667 /nfs/dbraw/zinc/55/16/67/569551667.db2.gz BPOXOWAOFKAEFF-JOCHJYFZSA-N 0 0 431.515 4.808 50 30 IJEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009608774 569552194 /nfs/dbraw/zinc/55/21/94/569552194.db2.gz AMGKJGPRURVTHB-QGZVFWFLSA-N 0 0 427.545 4.858 50 30 IJEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2C(C)C)cc1 ZINC000009631962 569553869 /nfs/dbraw/zinc/55/38/69/569553869.db2.gz VXRIEHAFKNXNQV-UHFFFAOYSA-N 0 0 441.944 4.790 50 30 IJEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2ncnc3ccccc32)c1C#N ZINC000009641293 569555629 /nfs/dbraw/zinc/55/56/29/569555629.db2.gz OQCGTCWVVPDGND-UHFFFAOYSA-N 0 0 427.533 4.699 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@@H]2c2ccc3c(c2)OCO3)C1 ZINC000009731844 569564768 /nfs/dbraw/zinc/56/47/68/569564768.db2.gz AYOKKNLWCIPRPA-OAQYLSRUSA-N 0 0 448.910 4.985 50 30 IJEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000009761294 569566202 /nfs/dbraw/zinc/56/62/02/569566202.db2.gz VWWSMYMZMDQXSH-CYXNTTPDSA-N 0 0 431.495 4.979 50 30 IJEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1 ZINC000009836315 569570752 /nfs/dbraw/zinc/57/07/52/569570752.db2.gz AQJRSHBBNYIDNT-NRFANRHFSA-N 0 0 439.924 4.755 50 30 IJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)c1C#N ZINC000010021662 569577145 /nfs/dbraw/zinc/57/71/45/569577145.db2.gz WVIZZDXQIXQKCK-UHFFFAOYSA-N 0 0 439.928 4.878 50 30 IJEARN Cc1nc(NC(=S)NC(=O)c2ccccc2Cl)sc1C(=O)/C=C/c1ccco1 ZINC000025573566 569584727 /nfs/dbraw/zinc/58/47/27/569584727.db2.gz QVKDNMBWLCEQFO-CMDGGOBGSA-N 0 0 431.926 4.721 50 30 IJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1OC ZINC000000662030 193876718 /nfs/dbraw/zinc/87/67/18/193876718.db2.gz VWJLRCZVZDACSA-UHFFFAOYSA-N 0 0 433.533 4.985 50 30 IJEARN C#CCOc1c(Cl)cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC ZINC000016386107 518317882 /nfs/dbraw/zinc/31/78/82/518317882.db2.gz IGOGTALATHXROB-OQLLNIDSSA-N 0 0 426.925 4.693 50 30 IJEARN C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000013562129 518586374 /nfs/dbraw/zinc/58/63/74/518586374.db2.gz PSBJBNVAYINEBH-XIGIHCPSSA-N 0 0 435.479 4.565 50 30 IJEARN C=CCN(C(=O)CCN1c2ccccc2O[C@H](C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000012854665 518730884 /nfs/dbraw/zinc/73/08/84/518730884.db2.gz VUQWVKKNUBUUON-QGZVFWFLSA-N 0 0 433.533 4.533 50 30 IJEARN C=CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1nc(-c2ccccc2)cs1 ZINC000013134987 518734268 /nfs/dbraw/zinc/73/42/68/518734268.db2.gz WMKRJUMZJLYGLI-UHFFFAOYSA-N 0 0 437.550 4.510 50 30 IJEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036005014 518738582 /nfs/dbraw/zinc/73/85/82/518738582.db2.gz CRGBJKQLYVBPEY-QGZVFWFLSA-N 0 0 444.959 4.855 50 30 IJEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)CC ZINC000036117118 518752537 /nfs/dbraw/zinc/75/25/37/518752537.db2.gz KPMXTDSZPCZFIW-JOCHJYFZSA-N 0 0 440.609 4.801 50 30 IJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O ZINC000036783589 518780545 /nfs/dbraw/zinc/78/05/45/518780545.db2.gz GDBLJXOBGLZABH-UHFFFAOYSA-N 0 0 434.348 4.738 50 30 IJEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=O)CC(C)(C)C ZINC000036040424 518791367 /nfs/dbraw/zinc/79/13/67/518791367.db2.gz FUCYBLBJOXHWPE-UHFFFAOYSA-N 0 0 445.629 4.697 50 30 IJEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2O)c1 ZINC000012849331 518820303 /nfs/dbraw/zinc/82/03/03/518820303.db2.gz VMZNZKHCGQFRNB-UHFFFAOYSA-N 0 0 442.924 4.679 50 30 IJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1 ZINC000037601413 518901660 /nfs/dbraw/zinc/90/16/60/518901660.db2.gz LBSUGQLBDZMINV-DTQAZKPQSA-N 0 0 428.507 4.917 50 30 IJEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C1CCCC1)CC2 ZINC000037603044 518915916 /nfs/dbraw/zinc/91/59/16/518915916.db2.gz BMMZJMGPVRBWAJ-FTJBHMTQSA-N 0 0 446.591 4.811 50 30 IJEARN CC(C)(C)c1cc(CCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc(C(C)(C)C)c1O ZINC000012568054 518996340 /nfs/dbraw/zinc/99/63/40/518996340.db2.gz VOQZDGUPLFWNAM-UHFFFAOYSA-N 0 0 442.600 4.806 50 30 IJEARN C=CCOc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1 ZINC000065315079 519039538 /nfs/dbraw/zinc/03/95/38/519039538.db2.gz KNSRQGGNECTWMI-UHFFFAOYSA-N 0 0 434.517 4.699 50 30 IJEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)c1ccc(F)c(F)c1 ZINC000021121736 519190816 /nfs/dbraw/zinc/19/08/16/519190816.db2.gz DZSIRFCKGIYBNZ-CYBMUJFWSA-N 0 0 433.455 4.824 50 30 IJEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000001075124 519191599 /nfs/dbraw/zinc/19/15/99/519191599.db2.gz MTDHCVRKGQHAJO-UHFFFAOYSA-N 0 0 443.370 4.548 50 30 IJEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)c1c[nH]c2ccccc12 ZINC000000816363 519191925 /nfs/dbraw/zinc/19/19/25/519191925.db2.gz RFRKEVINOBRXJT-UHFFFAOYSA-N 0 0 427.533 4.993 50 30 IJEARN C=CCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O ZINC000012749185 519199490 /nfs/dbraw/zinc/19/94/90/519199490.db2.gz IQECYHOXXBMWJM-UHFFFAOYSA-N 0 0 448.375 4.640 50 30 IJEARN C=CCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nnc1-c1ccc(OC)cc1 ZINC000012807696 519199906 /nfs/dbraw/zinc/19/99/06/519199906.db2.gz UNMGVLAKPWUTDK-UHFFFAOYSA-N 0 0 442.972 4.544 50 30 IJEARN C=CCn1c(SCc2nccn2Cc2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000040067298 519248867 /nfs/dbraw/zinc/24/88/67/519248867.db2.gz UVXVMUMKHIKHIG-OAQYLSRUSA-N 0 0 445.548 4.514 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O ZINC000012786609 519254854 /nfs/dbraw/zinc/25/48/54/519254854.db2.gz SNGXGZGNSCVOBX-XJKSGUPXSA-N 0 0 439.606 4.719 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccccc1OC ZINC000009549235 519255008 /nfs/dbraw/zinc/25/50/08/519255008.db2.gz IXWYVSBJZNPYGT-IAGOWNOFSA-N 0 0 434.565 4.598 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O ZINC000009085381 519257028 /nfs/dbraw/zinc/25/70/28/519257028.db2.gz CTGRMFQJQNEGII-CQSZACIVSA-N 0 0 441.940 4.558 50 30 IJEARN CC(=O)Nc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1 ZINC000013571360 519734543 /nfs/dbraw/zinc/73/45/43/519734543.db2.gz ILCDCZXGTJBDDB-HXOBKFHXSA-N 0 0 429.476 4.605 50 30 IJEARN CCCCCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033353009 520051104 /nfs/dbraw/zinc/05/11/04/520051104.db2.gz SLNOUDUMSAHRHT-UHFFFAOYSA-N 0 0 443.598 4.545 50 30 IJEARN CCCOC(=NC(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(OC)c(OC)c1 ZINC000016531137 520207132 /nfs/dbraw/zinc/20/71/32/520207132.db2.gz QAMPCLQIPDODKS-UHFFFAOYSA-N 0 0 439.339 4.766 50 30 IJEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000002190628 520252979 /nfs/dbraw/zinc/25/29/79/520252979.db2.gz AYLPJVSTJFXELX-NRFANRHFSA-N 0 0 433.495 4.539 50 30 IJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1=O ZINC000008398008 520278379 /nfs/dbraw/zinc/27/83/79/520278379.db2.gz ORCXBARLHJPSCZ-RMKNXTFCSA-N 0 0 437.131 4.900 50 30 IJEARN CCOC(=O)/C(C(N)=O)=C1\O[C@H](c2ccc(Cl)cc2)C\C1=N/c1ccc(Cl)cc1 ZINC000012412154 520397938 /nfs/dbraw/zinc/39/79/38/520397938.db2.gz NCQNKFDCRGPNIK-XMZVZPFKSA-N 0 0 433.291 4.530 50 30 IJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258136 520539043 /nfs/dbraw/zinc/53/90/43/520539043.db2.gz JVEXQLUHIYGDFL-XDHOZWIPSA-N 0 0 425.506 4.556 50 30 IJEARN CCOc1cc(/C=C\C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc(Br)c1O ZINC000096133846 520637966 /nfs/dbraw/zinc/63/79/66/520637966.db2.gz AUFNJOWYFLUZEF-YFHOEESVSA-N 0 0 442.313 4.647 50 30 IJEARN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000035277637 520921438 /nfs/dbraw/zinc/92/14/38/520921438.db2.gz USBMZCSDSBSSTB-LADGPHEKSA-N 0 0 448.563 4.599 50 30 IJEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000036093499 521119119 /nfs/dbraw/zinc/11/91/19/521119119.db2.gz OILSGAYRKYESQE-MJHJUBQXSA-N 0 0 440.525 4.628 50 30 IJEARN CCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(OC)cc2)C(=O)c2ccc(C#N)cc2)c1C ZINC000015862506 521383538 /nfs/dbraw/zinc/38/35/38/521383538.db2.gz PLCCITOIIASFNG-UHFFFAOYSA-N 0 0 445.519 4.531 50 30 IJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000013286479 521513573 /nfs/dbraw/zinc/51/35/73/521513573.db2.gz AFNDUNQKUOUOFK-BEIQUOEZSA-N 0 0 439.562 4.892 50 30 IJEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000012464233 521520905 /nfs/dbraw/zinc/52/09/05/521520905.db2.gz SJTBBFFXPNZHJD-LAJDHHRJSA-N 0 0 439.434 4.825 50 30 IJEARN CCOc1ccccc1OCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)OC(C)(C)C)CC2 ZINC000328593316 521562508 /nfs/dbraw/zinc/56/25/08/521562508.db2.gz NSICCCRSJQQGLC-AWEZNQCLSA-N 0 0 447.557 4.795 50 30 IJEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1 ZINC000263586261 521938136 /nfs/dbraw/zinc/93/81/36/521938136.db2.gz RVIUITIKMPHAAT-UOIFGXKSSA-N 0 0 426.424 4.530 50 30 biogenic IJEARN CN(C)N1C(=O)C[C@H](c2ccccc2C(F)(F)F)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000012413961 521940894 /nfs/dbraw/zinc/94/08/94/521940894.db2.gz IPGLIEZMJKUHKI-SJLPKXTDSA-N 0 0 428.454 4.899 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(C)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000012377952 522838875 /nfs/dbraw/zinc/83/88/75/522838875.db2.gz MVXJYAKLMICVSB-HSZRJFAPSA-N 0 0 444.535 4.929 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000797873 522888090 /nfs/dbraw/zinc/88/80/90/522888090.db2.gz IHNIOWSEACYVND-NRFANRHFSA-N 0 0 442.427 4.596 50 30 IJEARN COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)c1C#N ZINC000016448613 522920185 /nfs/dbraw/zinc/92/01/85/522920185.db2.gz XAQVICWFMMKJQL-AZUAARDMSA-N 0 0 435.574 4.502 50 30 IJEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1O ZINC000013569164 522933616 /nfs/dbraw/zinc/93/36/16/522933616.db2.gz CQYZEHKNXCZMFO-OYHNWAKOSA-N 0 0 432.476 4.664 50 30 IJEARN COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Br)cc1)=C2 ZINC000049543622 523024125 /nfs/dbraw/zinc/02/41/25/523024125.db2.gz HBSLEMWGIZZRMS-UHFFFAOYSA-N 0 0 430.342 4.957 50 30 biogenic IJEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(O)c(C)c3O)n2)cc1 ZINC000013304466 523086262 /nfs/dbraw/zinc/08/62/62/523086262.db2.gz SXQMMCLCDWYHTM-CVKSISIWSA-N 0 0 426.476 4.985 50 30 IJEARN COc1ccc(-c2nc(S[C@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)n[nH]2)cc1 ZINC000022132787 523175505 /nfs/dbraw/zinc/17/55/05/523175505.db2.gz MBQWTVFBJYOPTJ-HFITWMCCSA-N 0 0 434.565 4.842 50 30 IJEARN COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)sc2C)cc1 ZINC000009664694 523221107 /nfs/dbraw/zinc/22/11/07/523221107.db2.gz JCLUWXNMXGMWMD-VZUCSPMQSA-N 0 0 435.505 4.690 50 30 IJEARN COc1ccc(-c2nnc(S[C@@H](C#N)Cc3ccc(C)cc3)n2C[C@@H]2CCCO2)cc1 ZINC000013016477 523265318 /nfs/dbraw/zinc/26/53/18/523265318.db2.gz RTRGFLLDFZINMG-FCHUYYIVSA-N 0 0 434.565 4.668 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cc(C)cc(C)c2)c1C ZINC000032973374 523634919 /nfs/dbraw/zinc/63/49/19/523634919.db2.gz NGCXKKJBHVGTSC-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCc1ccc(-c2nc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1 ZINC000012870688 523859457 /nfs/dbraw/zinc/85/94/57/523859457.db2.gz BSSDIAPXZYYIDJ-QFIPXVFZSA-N 0 0 434.540 4.534 50 30 IJEARN CCc1ccc(-c2nc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1 ZINC000012870694 523859955 /nfs/dbraw/zinc/85/99/55/523859955.db2.gz BSSDIAPXZYYIDJ-JOCHJYFZSA-N 0 0 434.540 4.534 50 30 IJEARN CN(C)/C=N/c1nnc(SCc2ccc(C(=O)Oc3c(F)cccc3F)cc2)s1 ZINC000063591369 523968840 /nfs/dbraw/zinc/96/88/40/523968840.db2.gz KQNQTAHMIXTORG-SSDVNMTOSA-N 0 0 434.493 4.549 50 30 IJEARN COc1ccc(CN2C(=O)c3ccccc3/C(=C\c3ccc(O[C@@H](C)C#N)cc3)C2=O)cc1 ZINC000058407188 524022400 /nfs/dbraw/zinc/02/24/00/524022400.db2.gz YJCVPTWEFWJHEF-BIKZULFDSA-N 0 0 438.483 4.709 50 30 IJEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020650327 524092399 /nfs/dbraw/zinc/09/23/99/524092399.db2.gz CQEZUTLYWOFDHN-DGKJUAPTSA-N 0 0 441.911 4.760 50 30 IJEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000036427642 524106710 /nfs/dbraw/zinc/10/67/10/524106710.db2.gz OBMUGOJDEREXAV-YWZLYKJASA-N 0 0 440.956 4.558 50 30 IJEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020649441 524113866 /nfs/dbraw/zinc/11/38/66/524113866.db2.gz MFTMMLJPJKJNHH-YYLUKMIBSA-N 0 0 441.911 4.903 50 30 IJEARN Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000022780738 524156090 /nfs/dbraw/zinc/15/60/90/524156090.db2.gz MWXJQCJCEKNVFE-MHZLTWQESA-N 0 0 438.575 4.673 50 30 IJEARN COc1ccc(Cc2nc(NC(=O)[C@@H](C)c3ccc(C[C@H]4CCCC4=O)cc3)n[nH]2)cc1 ZINC000095474412 524162097 /nfs/dbraw/zinc/16/20/97/524162097.db2.gz KSCVBQPYVVREBW-OXJNMPFZSA-N 0 0 432.524 4.708 50 30 IJEARN COc1ccccc1-n1c(Sc2ccc(C#N)cn2)nc2sc3c(c2c1=O)CCCC3 ZINC000012731028 524302021 /nfs/dbraw/zinc/30/20/21/524302021.db2.gz LMVIOMGQJLVYLO-UHFFFAOYSA-N 0 0 446.557 4.752 50 30 IJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OC)CC(=O)O3)C1=O ZINC000263585040 524322980 /nfs/dbraw/zinc/32/29/80/524322980.db2.gz DKHCANVZRIYOQP-FPJJECCMSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN COc1ccc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1 ZINC000006296199 524379018 /nfs/dbraw/zinc/37/90/18/524379018.db2.gz GAOPTGIHXSGPCZ-UHFFFAOYSA-N 0 0 445.338 4.705 50 30 IJEARN Cc1cc(C)n(-c2ccc(S[C@@H](C)C(=O)C=C3N(C)c4ccccc4C3(C)C)nn2)n1 ZINC000022284261 524491623 /nfs/dbraw/zinc/49/16/23/524491623.db2.gz SDVBOZYYEAJCAD-JPOGYNCRSA-N 0 0 433.581 4.640 50 30 IJEARN COc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020575668 524533873 /nfs/dbraw/zinc/53/38/73/524533873.db2.gz MUNFAMZHGCJNQC-MOSHPQCFSA-N 0 0 440.546 4.551 50 30 IJEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000003041517 524666331 /nfs/dbraw/zinc/66/63/31/524666331.db2.gz RXJCTCILOLROIS-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000008413890 524743200 /nfs/dbraw/zinc/74/32/00/524743200.db2.gz PVORHCXTULLPFG-HSZRJFAPSA-N 0 0 431.536 4.641 50 30 IJEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)c1 ZINC000013519278 524891887 /nfs/dbraw/zinc/89/18/87/524891887.db2.gz BNNFBBSSIGLSBF-GUYCJALGSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000013519294 524910223 /nfs/dbraw/zinc/91/02/23/524910223.db2.gz QLZGJNRVMXTCRK-RDTXWAMCSA-N 0 0 445.437 4.727 50 30 IJEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)c1 ZINC000013519273 524911294 /nfs/dbraw/zinc/91/12/94/524911294.db2.gz BNNFBBSSIGLSBF-CXAGYDPISA-N 0 0 445.437 4.727 50 30 IJEARN Cc1ccccc1NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000012463089 525266043 /nfs/dbraw/zinc/26/60/43/525266043.db2.gz HPSJQOHDMCEKOC-UHFFFAOYSA-N 0 0 444.531 4.696 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc1OC ZINC000018198068 525399584 /nfs/dbraw/zinc/39/95/84/525399584.db2.gz NOBGRLRSGGDKLE-KBMIEXCESA-N 0 0 444.535 4.834 50 30 IJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(N2CCOCC2)c(Cl)c1 ZINC000027551087 525533614 /nfs/dbraw/zinc/53/36/14/525533614.db2.gz UPCGAZNEACZBJQ-MZJWZYIUSA-N 0 0 445.910 4.614 50 30 IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000027532724 525676494 /nfs/dbraw/zinc/67/64/94/525676494.db2.gz XYQGLFFBDKGHOP-QFIPXVFZSA-N 0 0 446.507 4.541 50 30 IJEARN C[C@@H](ON=C(N)c1cccnc1Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000097571320 525883053 /nfs/dbraw/zinc/88/30/53/525883053.db2.gz AFLGTEBXYDODDU-CQSZACIVSA-N 0 0 444.413 4.557 50 30 IJEARN Cc1cc(/C=N/c2ccc(Br)c(C)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000001095485 526095665 /nfs/dbraw/zinc/09/56/65/526095665.db2.gz HVYHDHWKFWTNNW-FSJBWODESA-N 0 0 446.370 4.563 50 30 IJEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000094979094 526257662 /nfs/dbraw/zinc/25/76/62/526257662.db2.gz JZCVJOGHAKAEPW-QFIPXVFZSA-N 0 0 449.938 4.822 50 30 IJEARN O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000002542458 526447400 /nfs/dbraw/zinc/44/74/00/526447400.db2.gz KXGSTWCHHIYZKD-YDZHTSKRSA-N 0 0 449.315 4.525 50 30 IJEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCc1coc(-c2ccc(F)cc2)n1 ZINC000012792575 526546363 /nfs/dbraw/zinc/54/63/63/526546363.db2.gz ARXFWNAZMYOBMD-UHFFFAOYSA-N 0 0 445.479 4.874 50 30 IJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000012591039 526635059 /nfs/dbraw/zinc/63/50/59/526635059.db2.gz GZXOSMWPJVQHBE-UHFFFAOYSA-N 0 0 441.698 4.859 50 30 IJEARN N#Cc1ccc(N2CCC(C(=O)Oc3ccc4cc(Br)ccc4c3)CC2)nc1 ZINC000025283148 526642735 /nfs/dbraw/zinc/64/27/35/526642735.db2.gz BKLGFVNMSSVJGL-UHFFFAOYSA-N 0 0 436.309 4.691 50 30 IJEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)o1 ZINC000013128446 526798009 /nfs/dbraw/zinc/79/80/09/526798009.db2.gz ZSNZUWXXJINZRT-UHFFFAOYSA-N 0 0 447.520 4.707 50 30 IJEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccc(F)cc1 ZINC000020503248 526826998 /nfs/dbraw/zinc/82/69/98/526826998.db2.gz PVHGDHQQMYMEDG-AREMUKBSSA-N 0 0 445.494 4.715 50 30 IJEARN O=C(COc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc(Br)cc1 ZINC000002431347 526969660 /nfs/dbraw/zinc/96/96/60/526969660.db2.gz RJAWJOSQCDMTAQ-JAIQZWGSSA-N 0 0 425.234 4.920 50 30 IJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(OC(F)(F)F)cc3)C12 ZINC000018200279 527023804 /nfs/dbraw/zinc/02/38/04/527023804.db2.gz OCYUKORSYZZUAQ-KPZWWZAWSA-N 0 0 432.427 4.654 50 30 IJEARN O=C1c2ccccc2C(N2CCN(c3ccccn3)CC2)=C1c1ccc(C(F)(F)F)cc1 ZINC000020530778 527132123 /nfs/dbraw/zinc/13/21/23/527132123.db2.gz GOTXQLILOHDWNH-UHFFFAOYSA-N 0 0 435.449 4.987 50 30 IJEARN O=S(=O)(N/N=C/c1ccccc1OCc1ccc(F)cc1Cl)c1ccc(F)cc1 ZINC000020494506 527203013 /nfs/dbraw/zinc/20/30/13/527203013.db2.gz SZXBQSQPYLTFOW-WYMPLXKRSA-N 0 0 436.867 4.510 50 30 IJEARN O=[N+]([O-])c1ccc(C=NN=c2cc(N3CCCCCC3)[nH]c(N3CCCCCC3)n2)cc1 ZINC000016667410 527346310 /nfs/dbraw/zinc/34/63/10/527346310.db2.gz QIYKSACABRUYDC-HKOYGPOVSA-N 0 0 437.548 4.592 50 30 IJEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 ZINC000032972357 527629033 /nfs/dbraw/zinc/62/90/33/527629033.db2.gz YEXSKVTXEVIKNG-UHFFFAOYSA-N 0 0 448.329 4.881 50 30 IJEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1cccc(N2CCCC2=O)c1 ZINC000012766742 527646043 /nfs/dbraw/zinc/64/60/43/527646043.db2.gz VPRLQFGJMNPRGG-VAWYXSNFSA-N 0 0 434.499 4.957 50 30 IJEARN N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 ZINC000000624423 555512020 /nfs/dbraw/zinc/51/20/20/555512020.db2.gz CFARRRSDEAZGKY-LEWJYISDSA-N 0 0 439.353 4.958 50 30 IJEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)C ZINC000001074377 555623217 /nfs/dbraw/zinc/62/32/17/555623217.db2.gz JEUDWMTYUHADPQ-DEOSSOPVSA-N 0 0 439.552 4.936 50 30 IJEARN NC1=C(C(=O)c2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc(F)cc1 ZINC000001131253 555644894 /nfs/dbraw/zinc/64/48/94/555644894.db2.gz BRYZWGIGVNUAPP-HSZRJFAPSA-N 0 0 439.490 4.885 50 30 IJEARN O=C1c2ccccc2C2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000001167105 555664678 /nfs/dbraw/zinc/66/46/78/555664678.db2.gz HBGJSVFNTRRUTA-IVZQSRNASA-N 0 0 438.439 4.883 50 30 IJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002055352 555730553 /nfs/dbraw/zinc/73/05/53/555730553.db2.gz IEIIENNKZYCMKA-OAQYLSRUSA-N 0 0 427.541 4.651 50 30 IJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002066367 555733403 /nfs/dbraw/zinc/73/34/03/555733403.db2.gz IIXJJKCWSWJSCF-NRFANRHFSA-N 0 0 426.513 4.932 50 30 IJEARN COc1cc(C=NN2C(=S)N=NC2COc2ccccc2)ccc1OCc1ccccc1 ZINC000002326927 555768954 /nfs/dbraw/zinc/76/89/54/555768954.db2.gz DUDLOGRAQBFVAV-MFKUBSTISA-N 0 0 446.532 4.616 50 30 IJEARN COc1ccc(NC(=S)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1 ZINC000002543169 555786736 /nfs/dbraw/zinc/78/67/36/555786736.db2.gz MJIWBSAWCZKJSZ-ZVHZXABRSA-N 0 0 439.924 4.888 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757778 555811562 /nfs/dbraw/zinc/81/15/62/555811562.db2.gz OUCKYSNKPBLUGL-HXUWFJFHSA-N 0 0 431.916 4.626 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1C ZINC000002759230 555812098 /nfs/dbraw/zinc/81/20/98/555812098.db2.gz XFJQDHDSKSAGME-DEOSSOPVSA-N 0 0 433.552 4.656 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002792815 555821545 /nfs/dbraw/zinc/82/15/45/555821545.db2.gz PLDDISPXAIJEIL-NYHFZMIOSA-N 0 0 443.590 4.751 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(Br)c1 ZINC000002844222 555836951 /nfs/dbraw/zinc/83/69/51/555836951.db2.gz KGMJHRKZRGUPPI-VLIAUNLRSA-N 0 0 442.309 4.577 50 30 IJEARN N#CCCN(C[C@@H]1CCCO1)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003126552 555889669 /nfs/dbraw/zinc/88/96/69/555889669.db2.gz IOYMNCOARVSXDS-AWEZNQCLSA-N 0 0 425.398 4.816 50 30 IJEARN CCc1sc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000006197584 556080341 /nfs/dbraw/zinc/08/03/41/556080341.db2.gz YPKVRULXYTYEPA-GOSISDBHSA-N 0 0 438.387 4.850 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc2ccccc2n1 ZINC000002911445 556148778 /nfs/dbraw/zinc/14/87/78/556148778.db2.gz PWSXNRHBDAKCKM-UHFFFAOYSA-N 0 0 445.548 4.809 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000002895502 556149536 /nfs/dbraw/zinc/14/95/36/556149536.db2.gz ZLLBRPUXRPXDRH-SFQUDFHCSA-N 0 0 445.924 4.901 50 30 IJEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008433417 556172780 /nfs/dbraw/zinc/17/27/80/556172780.db2.gz OETJSYXGMMVLTI-SIKLNZKXSA-N 0 0 439.508 4.524 50 30 IJEARN COCc1cc(C)nc(N=NCc2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)c1C#N ZINC000008437658 556173934 /nfs/dbraw/zinc/17/39/34/556173934.db2.gz FFLCJYJLLGUANN-OPEKNORGSA-N 0 0 438.871 4.554 50 30 IJEARN COc1cc(OCc2ccccc2)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC ZINC000008497853 556186860 /nfs/dbraw/zinc/18/68/60/556186860.db2.gz CACSZGZCRHGOLP-PKNBQFBNSA-N 0 0 448.471 4.916 50 30 IJEARN Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)ONC(=N)Cc1nc2cccnc2n1C1CC1 ZINC000008647784 556195663 /nfs/dbraw/zinc/19/56/63/556195663.db2.gz IFRVMTNKRISKKQ-UHFFFAOYSA-N 0 0 449.898 4.660 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)c1 ZINC000008666704 556197878 /nfs/dbraw/zinc/19/78/78/556197878.db2.gz MTWBMDLHIZKSNB-PFONDFGASA-N 0 0 434.517 4.807 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 ZINC000009044774 556242850 /nfs/dbraw/zinc/24/28/50/556242850.db2.gz WTRRWFWGTCHVAH-QFIPXVFZSA-N 0 0 430.435 4.568 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009272260 556271058 /nfs/dbraw/zinc/27/10/58/556271058.db2.gz JPXHDCYHPVTMCZ-XMMPIXPASA-N 0 0 443.499 4.791 50 30 IJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 ZINC000009311829 556279963 /nfs/dbraw/zinc/27/99/63/556279963.db2.gz BANSOIKWSAWXPR-LDADJPATSA-N 0 0 446.370 4.805 50 30 IJEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009312722 556280336 /nfs/dbraw/zinc/28/03/36/556280336.db2.gz LXYHSQQAJRBHEA-GYCJOSAFSA-N 0 0 443.474 4.928 50 30 IJEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009380566 556287221 /nfs/dbraw/zinc/28/72/21/556287221.db2.gz INLNHUJGFVLBGP-HSZRJFAPSA-N 0 0 437.536 4.707 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 ZINC000009470844 556293654 /nfs/dbraw/zinc/29/36/54/556293654.db2.gz OWJNJDNSZDZKDL-HJPURHCSSA-N 0 0 445.540 4.893 50 30 IJEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 ZINC000009483323 556294303 /nfs/dbraw/zinc/29/43/03/556294303.db2.gz YOBJGPXWDOSCKD-XMMPIXPASA-N 0 0 435.593 4.771 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000009861070 556314593 /nfs/dbraw/zinc/31/45/93/556314593.db2.gz ULGZMSGWNAUEJQ-QHCPKHFHSA-N 0 0 431.463 4.655 50 30 IJEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 ZINC000013879910 556325098 /nfs/dbraw/zinc/32/50/98/556325098.db2.gz MAVJUTIQWWZHJQ-LTUQMTLXSA-N 0 0 438.336 4.592 50 30 IJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 ZINC000013880841 556325965 /nfs/dbraw/zinc/32/59/65/556325965.db2.gz UEQDRVGMECNKHD-CIAFOILYSA-N 0 0 448.504 4.903 50 30 IJEARN Cc1cccc(C[C@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1 ZINC000011565626 556342326 /nfs/dbraw/zinc/34/23/26/556342326.db2.gz WWXIIFZNKZWTJH-XHSKXDHISA-N 0 0 444.516 4.984 50 30 IJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000014008873 556353709 /nfs/dbraw/zinc/35/37/09/556353709.db2.gz UOCLJSWHCGGXCY-WQRHYEAKSA-N 0 0 445.924 4.988 50 30 IJEARN N#CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 ZINC000014185941 556385783 /nfs/dbraw/zinc/38/57/83/556385783.db2.gz PETIGPCWKPCDSN-VWLOTQADSA-N 0 0 427.529 4.779 50 30 IJEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@@H](C)c1ccccc1 ZINC000032719056 556521233 /nfs/dbraw/zinc/52/12/33/556521233.db2.gz YHIYJNCFLVVGPU-IBGZPJMESA-N 0 0 436.581 4.663 50 30 IJEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2C)ccc1O ZINC000015769212 556549880 /nfs/dbraw/zinc/54/98/80/556549880.db2.gz ZBEKLAZLSRXWTC-DKOVKCOZSA-N 0 0 441.483 4.892 50 30 IJEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000015799753 556552477 /nfs/dbraw/zinc/55/24/77/556552477.db2.gz XIVLEHXAVUIIQI-JOCHJYFZSA-N 0 0 446.507 4.541 50 30 IJEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015836855 556555649 /nfs/dbraw/zinc/55/56/49/556555649.db2.gz BQWFBMUHWSDLMU-JOCHJYFZSA-N 0 0 449.482 4.977 50 30 IJEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000015925036 556564922 /nfs/dbraw/zinc/56/49/22/556564922.db2.gz NEJJDEKXNZUHMG-QGZVFWFLSA-N 0 0 443.459 4.515 50 30 IJEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4ccc(F)cc4)c3)C2=O)cc1 ZINC000034735439 556581759 /nfs/dbraw/zinc/58/17/59/556581759.db2.gz LUSMPRNKWZAUBY-UHFFFAOYSA-N 0 0 442.494 4.711 50 30 IJEARN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc(Br)cc2)C1=O ZINC000016115215 556583540 /nfs/dbraw/zinc/58/35/40/556583540.db2.gz BWFXEWBNIBFEFN-PTNGSMBKSA-N 0 0 426.266 4.749 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032971601 556589275 /nfs/dbraw/zinc/58/92/75/556589275.db2.gz FAZMGXTXZGKZIM-UHFFFAOYSA-N 0 0 446.599 4.601 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)ccc2OC)c1C ZINC000032971915 556590591 /nfs/dbraw/zinc/59/05/91/556590591.db2.gz RIPZZRAOONEGOL-UHFFFAOYSA-N 0 0 433.556 4.543 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972941 556592799 /nfs/dbraw/zinc/59/27/99/556592799.db2.gz WATPLLGDHCFPCO-UHFFFAOYSA-N 0 0 439.947 4.662 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccc(C)cc2C)c1C ZINC000032973221 556593703 /nfs/dbraw/zinc/59/37/03/556593703.db2.gz STEHHWUVUXLPGG-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032973371 556594131 /nfs/dbraw/zinc/59/41/31/556594131.db2.gz RPHHVVYBGFAWQB-UHFFFAOYSA-N 0 0 431.584 4.886 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2cc(C)ccc2OC)c1C ZINC000032973437 556594287 /nfs/dbraw/zinc/59/42/87/556594287.db2.gz JERXSYXVRIQOTO-UHFFFAOYSA-N 0 0 447.583 4.586 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc(C(C)C)cc1 ZINC000032973612 556594584 /nfs/dbraw/zinc/59/45/84/556594584.db2.gz DWIYKPWYJSBKHF-UHFFFAOYSA-N 0 0 431.584 4.909 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016733235 556632308 /nfs/dbraw/zinc/63/23/08/556632308.db2.gz GKWJDDHHGOFQTN-OAQYLSRUSA-N 0 0 443.927 4.662 50 30 IJEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648424 556639336 /nfs/dbraw/zinc/63/93/36/556639336.db2.gz HZUAYVGPDYOJFN-CMJOXMDJSA-N 0 0 431.517 4.736 50 30 IJEARN C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100688452 556649134 /nfs/dbraw/zinc/64/91/34/556649134.db2.gz UOOMFTIHUCREER-QPLCGJKRSA-N 0 0 446.576 4.750 50 30 IJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 ZINC000011868889 556667743 /nfs/dbraw/zinc/66/77/43/556667743.db2.gz XGOFJASEJDUOLV-QRVIBDJDSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CC=C)cc1OCC ZINC000011914095 556673638 /nfs/dbraw/zinc/67/36/38/556673638.db2.gz VTKKMCULQIUNMC-VWLOTQADSA-N 0 0 445.519 4.785 50 30 IJEARN C=CCn1c(SCC[S@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000032931564 556674506 /nfs/dbraw/zinc/67/45/06/556674506.db2.gz WTDSBZSWWZKRIP-MHTXLSKPSA-N 0 0 444.647 4.669 50 30 IJEARN CCn1c(CCc2ccccc2NS(=O)(=O)c2cccc(C#N)c2)nc2ccccc21 ZINC000033116531 556862300 /nfs/dbraw/zinc/86/23/00/556862300.db2.gz RCYQUKZWMXPPBC-UHFFFAOYSA-N 0 0 430.533 4.514 50 30 IJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019799055 556916819 /nfs/dbraw/zinc/91/68/19/556916819.db2.gz VTQSQRQWLRBVKC-IBGZPJMESA-N 0 0 444.354 4.512 50 30 IJEARN COc1ccc(/C(C)=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000019850206 556930586 /nfs/dbraw/zinc/93/05/86/556930586.db2.gz LSFPOUHQPHJMNY-HFTWOUSFSA-N 0 0 429.564 4.835 50 30 IJEARN CCc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(CC)c1OC(C)=O ZINC000019880919 556936982 /nfs/dbraw/zinc/93/69/82/556936982.db2.gz VYZFIFZUOCQKRM-WGOQTCKBSA-N 0 0 427.976 4.542 50 30 IJEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2F)CC1 ZINC000098021347 557029055 /nfs/dbraw/zinc/02/90/55/557029055.db2.gz PMBOKSZASJHNBL-UHFFFAOYSA-N 0 0 426.580 4.832 50 30 IJEARN Cc1ccc(C)c(N2CCN(/C(=N\c3ccccc3)NC(=O)c3ccc(C)c(F)c3)CC2)c1 ZINC000032946390 557030933 /nfs/dbraw/zinc/03/09/33/557030933.db2.gz NRDHNFGFUKNWIC-UHFFFAOYSA-N 0 0 444.554 4.991 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2C)ccc1C ZINC000046125304 557037812 /nfs/dbraw/zinc/03/78/12/557037812.db2.gz COKKIYHJPXTECG-UHFFFAOYSA-N 0 0 449.942 4.708 50 30 IJEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(C)C)c2)ccc1C ZINC000046126957 557038421 /nfs/dbraw/zinc/03/84/21/557038421.db2.gz XCTIJFNNFYEARU-UHFFFAOYSA-N 0 0 443.551 4.870 50 30 IJEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Br)cc2)cc1 ZINC000046127267 557038795 /nfs/dbraw/zinc/03/87/95/557038795.db2.gz OKKZBIRHWUSPRT-UHFFFAOYSA-N 0 0 437.341 4.805 50 30 IJEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)cc1OC ZINC000033321214 557106023 /nfs/dbraw/zinc/10/60/23/557106023.db2.gz HAXQYPBSXHWOJQ-WNSKOXEYSA-N 0 0 432.476 4.664 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccco1 ZINC000009306088 557185992 /nfs/dbraw/zinc/18/59/92/557185992.db2.gz FBLOSWBIAFGUHB-UHFFFAOYSA-N 0 0 437.550 4.887 50 30 IJEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(N(CC)CC)cc1 ZINC000100874168 557196455 /nfs/dbraw/zinc/19/64/55/557196455.db2.gz GERPJZIZZYNWHB-IZHYLOQSSA-N 0 0 437.565 4.653 50 30 IJEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2cccs2)C=C1SCc1ccccc1 ZINC000100919035 557201994 /nfs/dbraw/zinc/20/19/94/557201994.db2.gz PLOWCQZRCWXEHY-PYCFMQQDSA-N 0 0 425.556 4.940 50 30 IJEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000000816376 557257280 /nfs/dbraw/zinc/25/72/80/557257280.db2.gz JYXJDEMSXDPRRQ-UHFFFAOYSA-N 0 0 447.564 4.584 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000100575932 557265276 /nfs/dbraw/zinc/26/52/76/557265276.db2.gz XWHJADRWMYSNDZ-AVRWGWEMSA-N 0 0 447.531 4.547 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000100913905 557278370 /nfs/dbraw/zinc/27/83/70/557278370.db2.gz CJHAFSLTGIYZFY-FQEVSTJZSA-N 0 0 429.476 4.507 50 30 IJEARN N#Cc1c(-c2ccc(Br)cc2)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3 ZINC000101378329 557281443 /nfs/dbraw/zinc/28/14/43/557281443.db2.gz HNTQOGMUSGBUBQ-UHFFFAOYSA-N 0 0 448.320 4.653 50 30 IJEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2ncnc3ccccc32)c1C#N ZINC000014128705 557308954 /nfs/dbraw/zinc/30/89/54/557308954.db2.gz FDFYHVXFBRLWCP-UHFFFAOYSA-N 0 0 433.562 4.760 50 30 IJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000032945539 557317697 /nfs/dbraw/zinc/31/76/97/557317697.db2.gz QKJJJJLUPNBVSN-IXDZKQDKSA-N 0 0 427.447 4.725 50 30 IJEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000102369242 557318717 /nfs/dbraw/zinc/31/87/17/557318717.db2.gz FALLUFXCCVFCIL-JBCNATCCSA-N 0 0 434.517 4.552 50 30 IJEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)c2c1 ZINC000044167705 557365279 /nfs/dbraw/zinc/36/52/79/557365279.db2.gz LVWXRRFOYRQWJJ-UHFFFAOYSA-N 0 0 444.535 4.677 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102771532 557382012 /nfs/dbraw/zinc/38/20/12/557382012.db2.gz JOPBGYFRAMTGQV-FIMCBBJJSA-N 0 0 445.540 4.736 50 30 IJEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 ZINC000102750407 557382898 /nfs/dbraw/zinc/38/28/98/557382898.db2.gz CGLTVCNOPUGVIL-YWZLYKJASA-N 0 0 440.956 4.558 50 30 IJEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1cc(Cl)ccc1Cl ZINC000100261352 557396747 /nfs/dbraw/zinc/39/67/47/557396747.db2.gz IZGWGEJMTILDKV-SAZKUCFMSA-N 0 0 426.300 4.723 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)sc1C ZINC000102858531 557399478 /nfs/dbraw/zinc/39/94/78/557399478.db2.gz CDBFIMIAGKUWQK-SELCWUDQSA-N 0 0 440.908 4.745 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102863080 557403270 /nfs/dbraw/zinc/40/32/70/557403270.db2.gz UQLQICAJUHQNDN-ZHHPLPSFSA-N 0 0 442.471 4.568 50 30 IJEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102877371 557406685 /nfs/dbraw/zinc/40/66/85/557406685.db2.gz UJMZVQMWOSKDJW-SELCWUDQSA-N 0 0 440.546 4.846 50 30 IJEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102881450 557407741 /nfs/dbraw/zinc/40/77/41/557407741.db2.gz NFNKNBQKPDQISE-MRJHHRETSA-N 0 0 442.496 4.931 50 30 IJEARN O=C1SC(c2ccccc2)=C/C1=C/NCCN/C=C1/C=C(c2ccccc2)SC1=O ZINC000100499462 557410875 /nfs/dbraw/zinc/41/08/75/557410875.db2.gz FGHLAHKYCWIRQI-IKBKFCNISA-N 0 0 432.570 4.562 50 30 IJEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000103746247 557441208 /nfs/dbraw/zinc/44/12/08/557441208.db2.gz SQLGCWLLNKLSNL-SLEBQGDGSA-N 0 0 446.528 4.682 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000104004713 557448833 /nfs/dbraw/zinc/44/88/33/557448833.db2.gz OHZJRFPOAVXLMJ-VAGBDARLSA-N 0 0 449.547 4.592 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104100169 557450122 /nfs/dbraw/zinc/45/01/22/557450122.db2.gz FIFSSNMCRMDLGB-ZHHPLPSFSA-N 0 0 442.471 4.568 50 30 IJEARN CCCC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000005025688 557519764 /nfs/dbraw/zinc/51/97/64/557519764.db2.gz FZEDQJYJIWCREK-ARGSHCIWSA-N 0 0 425.554 4.728 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044974124 557542205 /nfs/dbraw/zinc/54/22/05/557542205.db2.gz LPZGIUQILAHEIA-LJQANCHMSA-N 0 0 442.475 4.546 50 30 IJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000002977650 557687142 /nfs/dbraw/zinc/68/71/42/557687142.db2.gz QAKYPBQKBCUSJY-QGZVFWFLSA-N 0 0 427.873 4.881 50 30 IJEARN CC(=O)OC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)c2ccccc21 ZINC000000852628 557831046 /nfs/dbraw/zinc/83/10/46/557831046.db2.gz VXGVRIMXJVFHHH-JOCHJYFZSA-N 0 0 441.483 4.933 50 30 IJEARN C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1 ZINC000000687788 562918978 /nfs/dbraw/zinc/91/89/78/562918978.db2.gz XQJDMAAGKKAAQW-UHFFFAOYSA-N 0 0 438.622 4.614 50 30 IJEARN C=CCn1c(SC[C@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1 ZINC000002340746 562927087 /nfs/dbraw/zinc/92/70/87/562927087.db2.gz WRIXKIOESWXNQA-QGZVFWFLSA-N 0 0 430.533 4.985 50 30 IJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1 ZINC000002442191 562927753 /nfs/dbraw/zinc/92/77/53/562927753.db2.gz AKTUAUSOLDDVTD-UHFFFAOYSA-N 0 0 434.384 4.854 50 30 IJEARN N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002867168 562930353 /nfs/dbraw/zinc/93/03/53/562930353.db2.gz XWHYBRUATHBROV-UHFFFAOYSA-N 0 0 446.466 4.834 50 30 IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1 ZINC000000956611 568645986 /nfs/dbraw/zinc/64/59/86/568645986.db2.gz CUTHBVZLMDAFNG-FMCGGJTJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN Cc1cc(-c2csc(C)n2)c(C)n1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000025454723 568659105 /nfs/dbraw/zinc/65/91/05/568659105.db2.gz VOSSHAQHJQFPRG-UHFFFAOYSA-N 0 0 431.483 4.724 50 30 IJEARN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)Cc3ccc(F)cc3)c2)C1=O ZINC000034735394 568737584 /nfs/dbraw/zinc/73/75/84/568737584.db2.gz UUPNYXOISWXEJV-UHFFFAOYSA-N 0 0 442.494 4.711 50 30 IJEARN C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000006432364 568806478 /nfs/dbraw/zinc/80/64/78/568806478.db2.gz PHTHVNZZOLLDPV-LPYMAVHISA-N 0 0 443.528 4.566 50 30 IJEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@@H](C)CC)cc1 ZINC000008442709 568812921 /nfs/dbraw/zinc/81/29/21/568812921.db2.gz AJQRFAISTMRUPR-IBGZPJMESA-N 0 0 442.581 4.580 50 30 IJEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000001474125 568822125 /nfs/dbraw/zinc/82/21/25/568822125.db2.gz IZGGDNJNFCHEBB-QGZVFWFLSA-N 0 0 439.562 4.988 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000013751833 568824347 /nfs/dbraw/zinc/82/43/47/568824347.db2.gz JMFSPCQFCMPWFQ-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1[C@H]1COc2ccccc2O1 ZINC000014242657 568825553 /nfs/dbraw/zinc/82/55/53/568825553.db2.gz VXMXSZKLADWPCT-OAHLLOKOSA-N 0 0 433.942 4.667 50 30 IJEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CC(C)C)c(C(=O)OC)n2CCOC ZINC000014743562 568827074 /nfs/dbraw/zinc/82/70/74/568827074.db2.gz IZZPTLXCBHKZIC-KRWDZBQOSA-N 0 0 444.576 4.611 50 30 IJEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O ZINC000001105666 568833159 /nfs/dbraw/zinc/83/31/59/568833159.db2.gz ZEZLHKYOGQEOOF-UHFFFAOYSA-N 0 0 449.561 4.691 50 30 IJEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 ZINC000001120159 568833292 /nfs/dbraw/zinc/83/32/92/568833292.db2.gz RCLNKUBRYNVKEI-UHFFFAOYSA-N 0 0 444.354 4.877 50 30 IJEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000015835344 568843508 /nfs/dbraw/zinc/84/35/08/568843508.db2.gz BPNKYIWVUDYYDN-UHFFFAOYSA-N 0 0 431.565 4.884 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006143917 568845863 /nfs/dbraw/zinc/84/58/63/568845863.db2.gz LBYJCKMTMXFJCU-XMMPIXPASA-N 0 0 442.515 4.992 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc(Cl)ccc1OC ZINC000019642585 568854889 /nfs/dbraw/zinc/85/48/89/568854889.db2.gz RDGJXEBDDKRYGL-UHFFFAOYSA-N 0 0 444.944 4.533 50 30 IJEARN C=CCN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000019771043 568855197 /nfs/dbraw/zinc/85/51/97/568855197.db2.gz OOFJRPIGFVJAHJ-FQEVSTJZSA-N 0 0 438.549 4.617 50 30 IJEARN CC[C@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2cccc(C)c2)s1 ZINC000035724863 568908374 /nfs/dbraw/zinc/90/83/74/568908374.db2.gz UYTZXRMWSYJKEO-KXBFYZLASA-N 0 0 448.552 4.560 50 30 IJEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2c(F)cccc2F)C[C@H]1C ZINC000524731447 569126446 /nfs/dbraw/zinc/12/64/46/569126446.db2.gz YFKTYKJHPJIPJJ-STFLBKPXSA-N 0 0 449.837 4.554 50 30 biogenic IJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc1 ZINC000002154317 569187443 /nfs/dbraw/zinc/18/74/43/569187443.db2.gz UJXIBGNPWVAXST-XKZIYDEJSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O ZINC000002193966 569190719 /nfs/dbraw/zinc/19/07/19/569190719.db2.gz YWKPFGGYDKUEGK-VTCXCXIKSA-N 0 0 425.554 4.646 50 30 IJEARN CCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252598405 569193413 /nfs/dbraw/zinc/19/34/13/569193413.db2.gz CZWNWRCSTATLPF-XOLKAKTPSA-N 0 0 437.521 4.620 50 30 IJEARN COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)N(C)C2=O)cc(Br)c1O ZINC000252621984 569201726 /nfs/dbraw/zinc/20/17/26/569201726.db2.gz NLQQNQDQZOBFMZ-NOPVENIWSA-N 0 0 433.327 4.706 50 30 IJEARN CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252624951 569203043 /nfs/dbraw/zinc/20/30/43/569203043.db2.gz PYYUBFNTSIZORH-OYBLBNEUSA-N 0 0 445.338 4.860 50 30 IJEARN N#Cc1c2c(sc1NC(=O)C13C[C@H]4C[C@@H](C1)CC(n1cncn1)(C4)C3)CCCCCC2 ZINC000027489340 569215695 /nfs/dbraw/zinc/21/56/95/569215695.db2.gz ZJEODZCNGXFZDY-UPFYTXMWSA-N 0 0 435.597 4.804 50 30 IJEARN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1 ZINC000091297652 569258615 /nfs/dbraw/zinc/25/86/15/569258615.db2.gz RCOWGILQXUPXEW-HSIRNVEFSA-N 0 0 447.619 4.932 50 30 IJEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](CC(C)C)CC(=O)O3)C1=O ZINC000253409922 569265762 /nfs/dbraw/zinc/26/57/62/569265762.db2.gz MPKONUVXASHGLN-UNUHRMFVSA-N 0 0 438.476 4.767 50 30 biogenic IJEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CC(C)(C)OC3 ZINC000002314003 569272312 /nfs/dbraw/zinc/27/23/12/569272312.db2.gz GKGJWSFCYIFOQV-UHFFFAOYSA-N 0 0 438.578 4.533 50 30 IJEARN CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 ZINC000009329085 569295589 /nfs/dbraw/zinc/29/55/89/569295589.db2.gz BMDQPMDXKGVIIP-UHFFFAOYSA-N 0 0 441.582 4.737 50 30 IJEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002399377 569298946 /nfs/dbraw/zinc/29/89/46/569298946.db2.gz XVFFQQQTOXWNAW-CVKSISIWSA-N 0 0 434.569 4.811 50 30 IJEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(NC3CC3)s2)c1C#N ZINC000013114647 569310140 /nfs/dbraw/zinc/31/01/40/569310140.db2.gz ABKHBLACZFAWEW-UHFFFAOYSA-N 0 0 430.603 4.638 50 30 IJEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Nc3ccccc3F)s1)CCCC2 ZINC000013141178 569311477 /nfs/dbraw/zinc/31/14/77/569311477.db2.gz FLFYUINGDIJUNT-UHFFFAOYSA-N 0 0 445.570 4.964 50 30 IJEARN COc1ccc(-c2noc(CCCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2)cc1 ZINC000019816434 569329762 /nfs/dbraw/zinc/32/97/62/569329762.db2.gz XLLNDVBSZBVZLD-AWEZNQCLSA-N 0 0 436.537 4.765 50 30 IJEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019911207 569331824 /nfs/dbraw/zinc/33/18/24/569331824.db2.gz IXXWCMGUHVKEAP-QHCPKHFHSA-N 0 0 438.543 4.869 50 30 IJEARN COc1cc(C)c(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C ZINC000020111965 569334626 /nfs/dbraw/zinc/33/46/26/569334626.db2.gz OXULUIQMTVJPRG-QQUYBBDPSA-N 0 0 437.536 4.559 50 30 biogenic IJEARN CCN1C/C(=C\c2ccc3c(c2)CCCN3C)C(=O)/C(=C/c2ccc3c(c2)CCCN3C)C1 ZINC000020115620 569335021 /nfs/dbraw/zinc/33/50/21/569335021.db2.gz QHBSPRQDIHOKST-RPCRKUJJSA-N 0 0 441.619 4.823 50 30 IJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000028052627 569406787 /nfs/dbraw/zinc/40/67/87/569406787.db2.gz DAKXMZMCUOTINR-BXKMTCNYSA-N 0 0 446.503 4.967 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccc(C)c2)cc1 ZINC000002624380 569411505 /nfs/dbraw/zinc/41/15/05/569411505.db2.gz IPZMPOWEMSGQMU-XMMPIXPASA-N 0 0 433.581 4.698 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002629860 569412069 /nfs/dbraw/zinc/41/20/69/569412069.db2.gz KNNOMBRTEBTMRB-GDBMZVCRSA-N 0 0 443.594 4.691 50 30 IJEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(-c1ccco1)cc3C(F)(F)F)CCC2 ZINC000002778174 569420785 /nfs/dbraw/zinc/42/07/85/569420785.db2.gz LRJKMWOQZKGACV-UHFFFAOYSA-N 0 0 443.410 4.682 50 30 IJEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1F ZINC000002790023 569421486 /nfs/dbraw/zinc/42/14/86/569421486.db2.gz LXBKLABBGURMKF-PGGKNCGUSA-N 0 0 440.422 4.686 50 30 IJEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000003041843 569438452 /nfs/dbraw/zinc/43/84/52/569438452.db2.gz TUKFOIDJBSUAOL-QLYXXIJNSA-N 0 0 434.952 4.886 50 30 IJEARN COc1ccc(OC)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1 ZINC000003066659 569439731 /nfs/dbraw/zinc/43/97/31/569439731.db2.gz NVDIJHILBKFJOG-UFWORHAWSA-N 0 0 445.107 4.694 50 30 IJEARN Cc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1 ZINC000003176729 569441287 /nfs/dbraw/zinc/44/12/87/569441287.db2.gz JRYZMJKVWNPLNQ-UHFFFAOYSA-N 0 0 426.339 4.598 50 30 IJEARN CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000003189898 569441437 /nfs/dbraw/zinc/44/14/37/569441437.db2.gz PSDNNQOYXAMXGL-UHFFFAOYSA-N 0 0 435.578 4.655 50 30 IJEARN CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2C#N)c1 ZINC000003362664 569447976 /nfs/dbraw/zinc/44/79/76/569447976.db2.gz BZYOQDHCXGUSPN-UHFFFAOYSA-N 0 0 434.517 4.773 50 30 IJEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 ZINC000003397589 569449481 /nfs/dbraw/zinc/44/94/81/569449481.db2.gz CSFLIVVJMJZNJP-QGZVFWFLSA-N 0 0 427.020 4.630 50 30 IJEARN C=CCn1c(SCc2nc(=O)c3c(C)c(C)sc3[nH]2)nnc1-c1ccc(Cl)cc1 ZINC000003427219 569450630 /nfs/dbraw/zinc/45/06/30/569450630.db2.gz FFDJLTAHDVSWJE-UHFFFAOYSA-N 0 0 443.985 4.992 50 30 IJEARN C=CCn1c(SCc2nc3ccccc3nc2C)nnc1[C@H]1COc2ccccc2O1 ZINC000003487125 569452438 /nfs/dbraw/zinc/45/24/38/569452438.db2.gz FVNKUBWEUCMLIR-OAQYLSRUSA-N 0 0 431.521 4.521 50 30 IJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1 ZINC000217916817 569454910 /nfs/dbraw/zinc/45/49/10/569454910.db2.gz NQRYIOZJFVFIMT-UUMRFZBWSA-N 0 0 428.440 4.761 50 30 biogenic IJEARN CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O ZINC000218051203 569456144 /nfs/dbraw/zinc/45/61/44/569456144.db2.gz QXEUUWXYDRATTF-JJUBJSHISA-N 0 0 427.456 4.926 50 30 biogenic IJEARN C=CCN1c2ccc(Cl)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)C1=O ZINC000032097436 569459959 /nfs/dbraw/zinc/45/99/59/569459959.db2.gz DROAATOJVZSSSD-XMMPIXPASA-N 0 0 432.911 4.953 50 30 IJEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000008426772 569464132 /nfs/dbraw/zinc/46/41/32/569464132.db2.gz ZQOYMBBFBRZPEW-AQTDBHCXSA-N 0 0 433.508 4.986 50 30 IJEARN Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N ZINC000008712828 569471034 /nfs/dbraw/zinc/47/10/34/569471034.db2.gz DRDYSNSBTMYZGP-MRXNPFEDSA-N 0 0 435.505 4.639 50 30 IJEARN Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C#N)c(C)c1C ZINC000008728024 569472430 /nfs/dbraw/zinc/47/24/30/569472430.db2.gz GHOPJKULZCXZPJ-QHCPKHFHSA-N 0 0 439.581 4.645 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827734 569477722 /nfs/dbraw/zinc/47/77/22/569477722.db2.gz NOOPMZSNYSINOC-QFIPXVFZSA-N 0 0 432.476 4.863 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 ZINC000008846241 569479066 /nfs/dbraw/zinc/47/90/66/569479066.db2.gz QVPJNHWDVQYQKZ-DEOSSOPVSA-N 0 0 438.483 4.807 50 30 IJEARN C=C(C)COc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000008918622 569486366 /nfs/dbraw/zinc/48/63/66/569486366.db2.gz FTQXATWVZGELIV-OTQLOIIPSA-N 0 0 432.564 4.986 50 30 biogenic IJEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c(OC)c1 ZINC000008926017 569487174 /nfs/dbraw/zinc/48/71/74/569487174.db2.gz HIHOQWLSRJSNMS-SMIHKQSGSA-N 0 0 441.531 4.720 50 30 IJEARN COc1ccc(OCCOc2ccccc2/C=N/NC(=S)Nc2ccccc2C)cc1 ZINC000008985829 569494835 /nfs/dbraw/zinc/49/48/35/569494835.db2.gz LXZKYEZWWVRJCJ-KOEQRZSOSA-N 0 0 435.549 4.782 50 30 IJEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1 ZINC000009059045 569499372 /nfs/dbraw/zinc/49/93/72/569499372.db2.gz OVLACMRKANQUTJ-NKWDDMGQSA-N 0 0 431.945 4.719 50 30 IJEARN N#Cc1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cc1 ZINC000009155433 569508225 /nfs/dbraw/zinc/50/82/25/569508225.db2.gz HEKUQOUWJUIQBY-UHFFFAOYSA-N 0 0 435.483 4.659 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009177350 569509732 /nfs/dbraw/zinc/50/97/32/569509732.db2.gz YYSSWXUPMOZIIY-CTNGQTDRSA-N 0 0 425.912 4.660 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243281 569514840 /nfs/dbraw/zinc/51/48/40/569514840.db2.gz SUMODNYZSGUQHY-HSZRJFAPSA-N 0 0 427.456 4.681 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 ZINC000009253193 569516162 /nfs/dbraw/zinc/51/61/62/569516162.db2.gz YVJLPEQRBRSTOQ-CYBMUJFWSA-N 0 0 429.343 4.652 50 30 IJEARN O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(F)cc1 ZINC000009271857 569517807 /nfs/dbraw/zinc/51/78/07/569517807.db2.gz FGQHVSFPXJJRPM-QVHMZZSFSA-N 0 0 427.888 4.903 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1csc2c1CCCC2 ZINC000009281361 569518628 /nfs/dbraw/zinc/51/86/28/569518628.db2.gz BGKLYFYRVIIHKQ-UHFFFAOYSA-N 0 0 428.558 4.941 50 30 IJEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302726 569520893 /nfs/dbraw/zinc/52/08/93/569520893.db2.gz HHUNBELIVWDJOD-INIZCTEOSA-N 0 0 443.598 4.544 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 ZINC000009354145 569525008 /nfs/dbraw/zinc/52/50/08/569525008.db2.gz JFPFHUUEADDQED-XDHUDOTRSA-N 0 0 425.484 4.789 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009374913 569527209 /nfs/dbraw/zinc/52/72/09/569527209.db2.gz PZAUADAGQRXCDP-BXKMTCNYSA-N 0 0 449.547 4.748 50 30 biogenic IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000009380446 569527936 /nfs/dbraw/zinc/52/79/36/569527936.db2.gz ADXQNBFVWFBMMT-JOCHJYFZSA-N 0 0 430.435 4.567 50 30 IJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2n1 ZINC000009403475 569529461 /nfs/dbraw/zinc/52/94/61/569529461.db2.gz COGRNGYXTLVGOL-UHFFFAOYSA-N 0 0 431.235 4.647 50 30 IJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009452268 569536519 /nfs/dbraw/zinc/53/65/19/569536519.db2.gz NRQZYQYQRAMQJY-QHCPKHFHSA-N 0 0 442.471 4.966 50 30 IJEARN C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009470727 569538932 /nfs/dbraw/zinc/53/89/32/569538932.db2.gz YQIFDFKHNBGVQR-CYBMUJFWSA-N 0 0 441.557 4.728 50 30 IJEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)nc2c1 ZINC000009478163 569539325 /nfs/dbraw/zinc/53/93/25/569539325.db2.gz RCYAMXNQZQPTHH-UHFFFAOYSA-N 0 0 445.548 4.641 50 30 IJEARN C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009491207 569540339 /nfs/dbraw/zinc/54/03/39/569540339.db2.gz AKUSRTYTQWUYAZ-INIZCTEOSA-N 0 0 437.594 4.819 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009510588 569542825 /nfs/dbraw/zinc/54/28/25/569542825.db2.gz QEDOWNULHQUBTI-JOCHJYFZSA-N 0 0 428.444 4.712 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000009548722 569546484 /nfs/dbraw/zinc/54/64/84/569546484.db2.gz PFYJFMMOLBBOEQ-OAHLLOKOSA-N 0 0 442.972 4.590 50 30 IJEARN Cc1nc2cc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)ccc2o1 ZINC000009683376 569560336 /nfs/dbraw/zinc/56/03/36/569560336.db2.gz JVVQXHNWHPIZSE-UHFFFAOYSA-N 0 0 442.500 4.991 50 30 IJEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731763 569564675 /nfs/dbraw/zinc/56/46/75/569564675.db2.gz JPAUCXXOHMLOSD-QFIPXVFZSA-N 0 0 430.508 4.620 50 30 IJEARN CCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009856518 569571616 /nfs/dbraw/zinc/57/16/16/569571616.db2.gz HRRYNAXRTYSGAG-QGZVFWFLSA-N 0 0 433.375 4.955 50 30 IJEARN O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000009892280 569573008 /nfs/dbraw/zinc/57/30/08/569573008.db2.gz NBFICYHFIYDBMG-SFFUPWIKSA-N 0 0 427.529 4.841 50 30 IJEARN Cc1cc(C)cc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)c1 ZINC000009988282 569576847 /nfs/dbraw/zinc/57/68/47/569576847.db2.gz GJEPFSXUQUKILO-UHFFFAOYSA-N 0 0 446.557 4.667 50 30 IJEARN N#Cc1ccsc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 ZINC000003300502 132263503 /nfs/dbraw/zinc/26/35/03/132263503.db2.gz HHDDEDPQYZLWPY-UHFFFAOYSA-N 0 0 435.530 4.794 50 30 IJEARN C=C(C)COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC ZINC000000998037 518611942 /nfs/dbraw/zinc/61/19/42/518611942.db2.gz ZHNXUYGGENDFCI-YVLHZVERSA-N 0 0 428.282 4.757 50 30 IJEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC ZINC000059409819 518665284 /nfs/dbraw/zinc/66/52/84/518665284.db2.gz DCXYEWBJSCNEGI-NOPRJJHOSA-N 0 0 445.600 4.815 50 30 biogenic IJEARN C=CCCC(=O)N1CCC(n2c3ccc(F)cc3nc2-c2ccc(OC)c(OC)c2)CC1 ZINC000012150902 518692571 /nfs/dbraw/zinc/69/25/71/518692571.db2.gz WMVIAVAMYQSBDM-UHFFFAOYSA-N 0 0 437.515 4.989 50 30 IJEARN C=CCN(C(=O)c1c2c(cn(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2)c1ccccc1 ZINC000065000683 518737789 /nfs/dbraw/zinc/73/77/89/518737789.db2.gz QGAVAYGMSCPFDD-UHFFFAOYSA-N 0 0 426.516 4.825 50 30 IJEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C(F)(F)F)c1 ZINC000035848046 518765268 /nfs/dbraw/zinc/76/52/68/518765268.db2.gz PRAYKZRNRPPBEO-UHFFFAOYSA-N 0 0 448.470 4.839 50 30 IJEARN C=CCN(CC=C)C(=O)c1c(=O)cc(C)n2c1C[C@@H](c1cccnc1)Sc1ccccc1-2 ZINC000012167618 518767248 /nfs/dbraw/zinc/76/72/48/518767248.db2.gz IOIHRIQRRSNDLH-DEOSSOPVSA-N 0 0 443.572 4.745 50 30 IJEARN C=CCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc32)CC1 ZINC000013321613 518864377 /nfs/dbraw/zinc/86/43/77/518864377.db2.gz JCDIOEDLOVBHQK-UHFFFAOYSA-N 0 0 436.353 4.608 50 30 IJEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2 ZINC000037603067 518926704 /nfs/dbraw/zinc/92/67/04/518926704.db2.gz FWGMAOBVTIYVHE-BDYUSTAISA-N 0 0 448.607 4.975 50 30 IJEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1 ZINC000021725361 519005456 /nfs/dbraw/zinc/00/54/56/519005456.db2.gz MZJNYPISDIRLPD-OAHLLOKOSA-N 0 0 432.505 4.530 50 30 IJEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)c(OCC=C)c1 ZINC000002081084 519015484 /nfs/dbraw/zinc/01/54/84/519015484.db2.gz AOSKFOCOYVOQOB-UYRXBGFRSA-N 0 0 440.293 4.923 50 30 IJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1 ZINC000064656554 519048359 /nfs/dbraw/zinc/04/83/59/519048359.db2.gz JSLLTILGKFLUHS-GOSISDBHSA-N 0 0 425.531 4.620 50 30 IJEARN C=CCOc1ccccc1C(=O)Nc1ccc(N(C)C(=O)c2ccccc2OCC=C)nc1 ZINC000095440769 519067755 /nfs/dbraw/zinc/06/77/55/519067755.db2.gz ZJIHVDBAZQTADR-UHFFFAOYSA-N 0 0 443.503 4.740 50 30 IJEARN C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)c(OC)c1 ZINC000002977044 519138053 /nfs/dbraw/zinc/13/80/53/519138053.db2.gz OQVZRNFTFXUXNX-QNGOZBTKSA-N 0 0 441.574 4.713 50 30 IJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 ZINC000009480189 519183923 /nfs/dbraw/zinc/18/39/23/519183923.db2.gz KFDOTTXKCHHRSZ-UHFFFAOYSA-N 0 0 426.517 4.530 50 30 IJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000009308384 519185569 /nfs/dbraw/zinc/18/55/69/519185569.db2.gz CTFSEPDNIFVDLX-UHFFFAOYSA-N 0 0 428.945 4.736 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F ZINC000002346507 519186048 /nfs/dbraw/zinc/18/60/48/519186048.db2.gz NGWTYLQINXDGBL-UHFFFAOYSA-N 0 0 432.908 4.566 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cccc(OC)c1 ZINC000009307376 519217454 /nfs/dbraw/zinc/21/74/54/519217454.db2.gz MVHSSMNHGWIURX-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN C=CCn1c(SCc2nccn2Cc2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000040067295 519249192 /nfs/dbraw/zinc/24/91/92/519249192.db2.gz UVXVMUMKHIKHIG-NRFANRHFSA-N 0 0 445.548 4.514 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O ZINC000013134065 519254046 /nfs/dbraw/zinc/25/40/46/519254046.db2.gz SRPQWTPKSAEYHY-AWEZNQCLSA-N 0 0 428.941 4.998 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O ZINC000013134671 519255378 /nfs/dbraw/zinc/25/53/78/519255378.db2.gz YDKVAKMORIRKFM-OAHLLOKOSA-N 0 0 439.968 4.696 50 30 IJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O ZINC000002617928 519258396 /nfs/dbraw/zinc/25/83/96/519258396.db2.gz YYIPJKPRGLPUTD-CYBMUJFWSA-N 0 0 429.339 4.709 50 30 IJEARN CC(=O)N(c1ccc(Cl)c(Cl)c1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000012379328 519472923 /nfs/dbraw/zinc/47/29/23/519472923.db2.gz ZROKBTZATRYGGH-UHFFFAOYSA-N 0 0 429.303 4.733 50 30 IJEARN CC(=O)Nc1ccc(/C=C2/S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000008400315 519709094 /nfs/dbraw/zinc/70/90/94/519709094.db2.gz IJBPMOOSRXVMAO-GUYNSBPLSA-N 0 0 441.512 4.962 50 30 IJEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000020503207 519877368 /nfs/dbraw/zinc/87/73/68/519877368.db2.gz DGZGJXNPZDARCR-AREMUKBSSA-N 0 0 447.579 4.838 50 30 IJEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2cccc(O)c2)C1 ZINC000065165015 520267965 /nfs/dbraw/zinc/26/79/65/520267965.db2.gz YRANLEPSHPAEQV-NRFANRHFSA-N 0 0 432.549 4.934 50 30 IJEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524336 520568891 /nfs/dbraw/zinc/56/88/91/520568891.db2.gz FNVLSKCPTADKJF-GOSISDBHSA-N 0 0 438.597 4.539 50 30 IJEARN CCOc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1OC ZINC000012918058 520619909 /nfs/dbraw/zinc/61/99/09/520619909.db2.gz XRSBJBUWNCGVKZ-MDZDMXLPSA-N 0 0 444.325 4.879 50 30 IJEARN CCOc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1ccc(Br)cc1 ZINC000006507639 520645132 /nfs/dbraw/zinc/64/51/32/520645132.db2.gz XUDPZVCUGZXBBG-UFFVCSGVSA-N 0 0 433.331 4.563 50 30 IJEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(N3CCN(CC)CC3)c(F)c1)O[C@@H](C)C2 ZINC000012650939 520789969 /nfs/dbraw/zinc/78/99/69/520789969.db2.gz FKROZMXGMYUWPP-KOEDOTQGSA-N 0 0 438.543 4.586 50 30 IJEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019799053 520803011 /nfs/dbraw/zinc/80/30/11/520803011.db2.gz VTQSQRQWLRBVKC-LJQANCHMSA-N 0 0 444.354 4.512 50 30 IJEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000015836770 520808054 /nfs/dbraw/zinc/80/80/54/520808054.db2.gz PWBMAHVWSWHJFK-FQEVSTJZSA-N 0 0 427.426 4.707 50 30 IJEARN CCN(CC)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012348310 520923934 /nfs/dbraw/zinc/92/39/34/520923934.db2.gz BLFQUCCNHHBNNH-QFIPXVFZSA-N 0 0 428.536 4.576 50 30 IJEARN CCN(CC)c1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1 ZINC000012609918 520925705 /nfs/dbraw/zinc/92/57/05/520925705.db2.gz HHENFZCNBZPDLS-DHZHZOJOSA-N 0 0 437.492 4.561 50 30 IJEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC ZINC000016426791 521269113 /nfs/dbraw/zinc/26/91/13/521269113.db2.gz AEBFZVHZUCZKIT-NVXWUHKLSA-N 0 0 425.912 4.752 50 30 IJEARN CCOC(=O)c1ccc(-c2ccc(/C=C\C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 ZINC000096794657 521460411 /nfs/dbraw/zinc/46/04/11/521460411.db2.gz KUCFPWGROIURAO-BENRWUELSA-N 0 0 431.488 4.856 50 30 IJEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)cc1 ZINC000033011219 521497081 /nfs/dbraw/zinc/49/70/81/521497081.db2.gz WCQWOVFYSMTTRJ-UHFFFAOYSA-N 0 0 447.516 4.536 50 30 IJEARN CCCN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)Cc1nnc(-c2cccs2)o1 ZINC000057672325 521524271 /nfs/dbraw/zinc/52/42/71/521524271.db2.gz SRGDDODVPLWCLP-KGENOOAVSA-N 0 0 436.581 4.891 50 30 IJEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccccc3C)c(OC)c2)nc1C ZINC000004291123 521610351 /nfs/dbraw/zinc/61/03/51/521610351.db2.gz XZGDKBWAESLCHL-ZMOGYAJESA-N 0 0 439.537 4.970 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccccc2OC)c(C)n1 ZINC000032972957 521650193 /nfs/dbraw/zinc/65/01/93/521650193.db2.gz GVIROZLVMXXRDY-UHFFFAOYSA-N 0 0 433.556 4.625 50 30 IJEARN COc1cc(/C=C/C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc(Cl)c1O ZINC000012607390 521940967 /nfs/dbraw/zinc/94/09/67/521940967.db2.gz SZFXPASVUFDQDL-HWKANZROSA-N 0 0 437.805 4.858 50 30 IJEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000033730842 522008364 /nfs/dbraw/zinc/00/83/64/522008364.db2.gz DGSPNPFDMSEQDG-QFEZKATASA-N 0 0 448.479 4.684 50 30 IJEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 ZINC000252593526 522083193 /nfs/dbraw/zinc/08/31/93/522083193.db2.gz BKQJLAWKMNQSHT-AFKZWVQSSA-N 0 0 446.532 4.510 50 30 IJEARN CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009602017 522129034 /nfs/dbraw/zinc/12/90/34/522129034.db2.gz BPOXOWAOFKAEFF-QFIPXVFZSA-N 0 0 431.515 4.808 50 30 IJEARN COc1cc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000021660400 522836902 /nfs/dbraw/zinc/83/69/02/522836902.db2.gz SVGYHWGMEHXASE-FYSMJZIKSA-N 0 0 446.503 4.967 50 30 IJEARN COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036257481 522894610 /nfs/dbraw/zinc/89/46/10/522894610.db2.gz LMLYFPNOMFAPBR-SFQUDFHCSA-N 0 0 448.466 4.925 50 30 IJEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1O ZINC000013569162 522967899 /nfs/dbraw/zinc/96/78/99/522967899.db2.gz CQYZEHKNXCZMFO-NYHFZMIOSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc(-c2nc(CN(c3ccccc3)S(=O)(=O)c3cccc(C#N)c3)co2)cc1 ZINC000012740661 523201410 /nfs/dbraw/zinc/20/14/10/523201410.db2.gz PAUZDPIZIFILAA-UHFFFAOYSA-N 0 0 445.500 4.617 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009042349 523276133 /nfs/dbraw/zinc/27/61/33/523276133.db2.gz BLVFLOQHWJUULJ-HSZRJFAPSA-N 0 0 447.487 4.995 50 30 IJEARN COCCCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1 ZINC000002064664 523292199 /nfs/dbraw/zinc/29/21/99/523292199.db2.gz NHEHBAVKQFQKJV-COPMAWBXSA-N 0 0 445.972 4.645 50 30 IJEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)c(OC)c1 ZINC000021963680 523441616 /nfs/dbraw/zinc/44/16/16/523441616.db2.gz TWZARSOGDRKSRL-WHZCUSCSSA-N 0 0 436.320 4.605 50 30 IJEARN COc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1CN1CCOCC1 ZINC000020502884 523443695 /nfs/dbraw/zinc/44/36/95/523443695.db2.gz DKMSUTGKWDTTMX-FOKLQQMPSA-N 0 0 428.747 4.934 50 30 IJEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009240865 523563023 /nfs/dbraw/zinc/56/30/23/523563023.db2.gz RWPPJAOABDQUQI-JOCHJYFZSA-N 0 0 448.906 4.831 50 30 IJEARN CCc1c(C)sc2nc(S[C@@H](C#N)Cc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 ZINC000012898190 523720783 /nfs/dbraw/zinc/72/07/83/523720783.db2.gz HUGQWLDFCCLTSS-QZTJIDSGSA-N 0 0 439.606 4.735 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000021355821 523903851 /nfs/dbraw/zinc/90/38/51/523903851.db2.gz CWKSAIUWYNPLCA-XMMPIXPASA-N 0 0 449.551 4.668 50 30 IJEARN COCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021722264 523903882 /nfs/dbraw/zinc/90/38/82/523903882.db2.gz QRCYECVQNIJGJM-NRFANRHFSA-N 0 0 425.554 4.721 50 30 IJEARN COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(Cl)cc2Cl)cc1OC ZINC000013467689 523945447 /nfs/dbraw/zinc/94/54/47/523945447.db2.gz FBXSZDHOSIHHRT-QOCHGBHMSA-N 0 0 425.337 4.816 50 30 IJEARN CN1N[C@@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(Cl)cc2)SC1=S ZINC000012367413 524031014 /nfs/dbraw/zinc/03/10/14/524031014.db2.gz WLLLSXFQPDIIOI-OOJJEUIESA-N 0 0 426.350 4.673 50 30 IJEARN COc1ccc(Cc2nc(NC(=O)[C@@H](C)c3ccc(C[C@@H]4CCCC4=O)cc3)n[nH]2)cc1 ZINC000095474411 524161353 /nfs/dbraw/zinc/16/13/53/524161353.db2.gz KSCVBQPYVVREBW-JXFKEZNVSA-N 0 0 432.524 4.708 50 30 IJEARN COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004656792 524169452 /nfs/dbraw/zinc/16/94/52/524169452.db2.gz UNOZXUVFHHLNFH-QFIPXVFZSA-N 0 0 445.544 4.912 50 30 IJEARN Cc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000003042816 524299303 /nfs/dbraw/zinc/29/93/03/524299303.db2.gz MCTKSJISFVIJBR-QYQHSDTDSA-N 0 0 432.524 4.680 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)sc2C1 ZINC000012566543 524432069 /nfs/dbraw/zinc/43/20/69/524432069.db2.gz MAHVBRGCVKOZAF-NSHDSACASA-N 0 0 437.348 4.776 50 30 IJEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)c1 ZINC000002376412 524434106 /nfs/dbraw/zinc/43/41/06/524434106.db2.gz JSWZIUHMAIVJOR-LGJNPRDNSA-N 0 0 440.532 4.980 50 30 IJEARN Cc1ccc(C[C@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1Cl ZINC000012195204 524688323 /nfs/dbraw/zinc/68/83/23/524688323.db2.gz TURXOVJGPCFSID-FRMXWXCUSA-N 0 0 438.940 4.713 50 30 IJEARN Cc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575771 525219584 /nfs/dbraw/zinc/21/95/84/525219584.db2.gz YLITYTRUHYSRDV-UNOMPAQXSA-N 0 0 428.510 4.682 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)c(OC)c1 ZINC000021660497 525276830 /nfs/dbraw/zinc/27/68/30/525276830.db2.gz HBRQNPVFCOIJLO-NPMXOYFQSA-N 0 0 432.476 4.664 50 30 IJEARN Cc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020849762 525377699 /nfs/dbraw/zinc/37/76/99/525377699.db2.gz OYLVXRFIIQEVRB-OAQYLSRUSA-N 0 0 447.520 4.809 50 30 IJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 ZINC000100455278 525382481 /nfs/dbraw/zinc/38/24/81/525382481.db2.gz QVBCIMMCPPVYJW-MOBKVPTQSA-N 0 0 449.890 4.984 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1C ZINC000018043693 525627884 /nfs/dbraw/zinc/62/78/84/525627884.db2.gz ZFUCVVYPWWBTFS-SAHWJRBASA-N 0 0 448.592 4.768 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009487348 525790495 /nfs/dbraw/zinc/79/04/95/525790495.db2.gz CQRXYYUIMYNRJC-MZNJEOGPSA-N 0 0 443.499 4.732 50 30 IJEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)cc1 ZINC000012418266 525797926 /nfs/dbraw/zinc/79/79/26/525797926.db2.gz UFPRBDILQIHWNB-UHFFFAOYSA-N 0 0 441.318 4.791 50 30 IJEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 ZINC000012812499 525921037 /nfs/dbraw/zinc/92/10/37/525921037.db2.gz KGDCRFHLXQRDJU-CQSZACIVSA-N 0 0 425.282 4.664 50 30 IJEARN Cc1ccc(/N=C2/S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000009305825 525969230 /nfs/dbraw/zinc/96/92/30/525969230.db2.gz KRPJNADNOIUQME-WOLOTKMDSA-N 0 0 432.299 4.900 50 30 IJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1F ZINC000008741188 526095344 /nfs/dbraw/zinc/09/53/44/526095344.db2.gz PJXQHBQTSBNCFZ-LSFURLLWSA-N 0 0 432.253 4.745 50 30 IJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2c(C)[nH]c3ccccc32)cs1 ZINC000032760040 526277076 /nfs/dbraw/zinc/27/70/76/526277076.db2.gz WOKAXYYSIBGYNO-UHFFFAOYSA-N 0 0 432.553 4.898 50 30 IJEARN Cc1nnc(N=NCc2ccccc2C(F)(F)F)n1N=Cc1ccccc1C(F)(F)F ZINC000012427699 526352445 /nfs/dbraw/zinc/35/24/45/526352445.db2.gz AVOPKEIKDNQMDD-ROVKKCHVSA-N 0 0 440.351 4.952 50 30 IJEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(Br)s3)s2)cc1 ZINC000021345292 526632398 /nfs/dbraw/zinc/63/23/98/526632398.db2.gz YYFAAOVBANRWNE-UHFFFAOYSA-N 0 0 437.369 4.778 50 30 IJEARN N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4ccc5c(c4)CCCC5)cs3)CC2)nc1 ZINC000025282274 526642085 /nfs/dbraw/zinc/64/20/85/526642085.db2.gz IVVQBJSXHNZAGM-UHFFFAOYSA-N 0 0 443.576 4.811 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000104108600 526955003 /nfs/dbraw/zinc/95/50/03/526955003.db2.gz AVYBKNPLQYZXJZ-MRJHHRETSA-N 0 0 448.862 4.870 50 30 IJEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000253402689 527124503 /nfs/dbraw/zinc/12/45/03/527124503.db2.gz GOUKXHVVFNOEDT-WQFTWXBESA-N 0 0 436.419 4.850 50 30 biogenic IJEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccccc1 ZINC000020575724 527137766 /nfs/dbraw/zinc/13/77/66/527137766.db2.gz SPDNSFSPJQWBPF-PDGQHHTCSA-N 0 0 430.938 4.888 50 30 IJEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc2c(s1)CCCCC2 ZINC000009509183 527253519 /nfs/dbraw/zinc/25/35/19/527253519.db2.gz FRGHLHQQZBLFNU-UHFFFAOYSA-N 0 0 445.610 4.520 50 30 IJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccs1 ZINC000018200004 527456312 /nfs/dbraw/zinc/45/63/12/527456312.db2.gz KDNAWTGAAHCLQE-SZNDQCEHSA-N 0 0 429.501 4.778 50 30 IJEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000020074491 527611167 /nfs/dbraw/zinc/61/11/67/527611167.db2.gz DJMDAQPGKLJILF-AWNIVKPZSA-N 0 0 449.463 4.757 50 30 IJEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000012779307 527619485 /nfs/dbraw/zinc/61/94/85/527619485.db2.gz AVASKCHMCARMDV-MDWZMJQESA-N 0 0 441.399 4.908 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1cccc(Cl)c1C ZINC000032973559 527621955 /nfs/dbraw/zinc/62/19/55/527621955.db2.gz JFQOZGRYBSLTHV-UHFFFAOYSA-N 0 0 437.975 4.748 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cc(C)cc(C)c1 ZINC000032973689 527622128 /nfs/dbraw/zinc/62/21/28/527622128.db2.gz WPCHFIMKGYGMEE-UHFFFAOYSA-N 0 0 431.584 4.711 50 30 IJEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000702477 555543204 /nfs/dbraw/zinc/54/32/04/555543204.db2.gz YVQRFMKFYRWTCI-SFHVURJKSA-N 0 0 438.597 4.539 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000720137 555549637 /nfs/dbraw/zinc/54/96/37/555549637.db2.gz QEOXZGHBIOGXGW-QHCPKHFHSA-N 0 0 439.552 4.881 50 30 biogenic IJEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000726527 555551578 /nfs/dbraw/zinc/55/15/78/555551578.db2.gz WOOFPECHSYABTM-DEOSSOPVSA-N 0 0 439.552 4.938 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000797872 555558648 /nfs/dbraw/zinc/55/86/48/555558648.db2.gz IHNIOWSEACYVND-OAQYLSRUSA-N 0 0 442.427 4.596 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(O)cc1)c1ccccc1 ZINC000000846440 555569622 /nfs/dbraw/zinc/56/96/22/555569622.db2.gz NMECKSIBTJNFFA-FQEVSTJZSA-N 0 0 428.469 4.785 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)o1 ZINC000001117711 555635124 /nfs/dbraw/zinc/63/51/24/555635124.db2.gz LTBWQGPISGZOQU-GOSISDBHSA-N 0 0 442.265 4.722 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000001152104 555656884 /nfs/dbraw/zinc/65/68/84/555656884.db2.gz QLIGRPFLGWRHCX-DEOSSOPVSA-N 0 0 439.552 4.938 50 30 IJEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 ZINC000001153920 555657822 /nfs/dbraw/zinc/65/78/22/555657822.db2.gz DITUUDROIBGTBR-QHCPKHFHSA-N 0 0 444.487 4.660 50 30 IJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000001167104 555664760 /nfs/dbraw/zinc/66/47/60/555664760.db2.gz HBGJSVFNTRRUTA-QRQCRPRQSA-N 0 0 438.439 4.883 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C ZINC000001167836 555664942 /nfs/dbraw/zinc/66/49/42/555664942.db2.gz KJNYSNSGLDSTSW-HSZRJFAPSA-N 0 0 446.478 4.706 50 30 IJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000001201266 555678478 /nfs/dbraw/zinc/67/84/78/555678478.db2.gz SHWVRBBIWSTVKO-GAJHUEQPSA-N 0 0 437.923 4.883 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001201909 555678804 /nfs/dbraw/zinc/67/88/04/555678804.db2.gz VXZUKRAFFSJKCM-JLTOFOAXSA-N 0 0 436.335 4.684 50 30 IJEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000001201708 555678823 /nfs/dbraw/zinc/67/88/23/555678823.db2.gz MUPICDCWFBMSGF-YJYMSZOUSA-N 0 0 436.335 4.684 50 30 IJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055230 555730301 /nfs/dbraw/zinc/73/03/01/555730301.db2.gz UPOJXCYFWKNXTA-LJQANCHMSA-N 0 0 433.932 4.611 50 30 IJEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000002229870 555760251 /nfs/dbraw/zinc/76/02/51/555760251.db2.gz HUAQYPDQQMVYEM-UHFFFAOYSA-N 0 0 434.993 4.578 50 30 IJEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000002346936 555770873 /nfs/dbraw/zinc/77/08/73/555770873.db2.gz XZECUOQSVAWMFL-UHFFFAOYSA-N 0 0 449.020 4.968 50 30 IJEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002926825 555863823 /nfs/dbraw/zinc/86/38/23/555863823.db2.gz DCXZUZIXFBQATC-NBGIEHNGSA-N 0 0 449.522 4.767 50 30 IJEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc32)cc1 ZINC000004261167 555980173 /nfs/dbraw/zinc/98/01/73/555980173.db2.gz ABOJWJIHEJZLGC-YZSQISJMSA-N 0 0 444.512 4.680 50 30 IJEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 ZINC000006142139 556077475 /nfs/dbraw/zinc/07/74/75/556077475.db2.gz PXJIUJKEPVTHJV-FINLKQIMSA-N 0 0 439.924 4.773 50 30 IJEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000006239343 556081985 /nfs/dbraw/zinc/08/19/85/556081985.db2.gz IZWFUEJZLDIMEG-NRFANRHFSA-N 0 0 435.863 4.837 50 30 IJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000008386662 556162134 /nfs/dbraw/zinc/16/21/34/556162134.db2.gz WAFNDOFMFZROJR-CQSZACIVSA-N 0 0 440.160 4.673 50 30 IJEARN COc1cc(Br)cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)c1O ZINC000008434847 556173032 /nfs/dbraw/zinc/17/30/32/556173032.db2.gz WKRAWGFUKRDPMA-AUWJEWJLSA-N 0 0 439.718 4.708 50 30 IJEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008837870 556226436 /nfs/dbraw/zinc/22/64/36/556226436.db2.gz ULLRHXNXDZCJFN-DEOSSOPVSA-N 0 0 442.515 4.956 50 30 IJEARN O=C1C[C@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009242688 556266686 /nfs/dbraw/zinc/26/66/86/556266686.db2.gz WSVBWDUDCKPECK-VVVCHXIZSA-N 0 0 436.340 4.584 50 30 IJEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009272025 556270994 /nfs/dbraw/zinc/27/09/94/556270994.db2.gz FKTNMFHEMDFFTK-JOCHJYFZSA-N 0 0 437.536 4.526 50 30 IJEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009360436 556285823 /nfs/dbraw/zinc/28/58/23/556285823.db2.gz CDKMVEZWOUGYSD-IBGZPJMESA-N 0 0 434.319 4.917 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@@H]2c1ccco1 ZINC000009483346 556294201 /nfs/dbraw/zinc/29/42/01/556294201.db2.gz HBLUIAHWBRTVDQ-RUZDIDTESA-N 0 0 433.552 4.909 50 30 IJEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009601458 556302464 /nfs/dbraw/zinc/30/24/64/556302464.db2.gz WKYMPHHJPZOWPK-IPQBESIJSA-N 0 0 443.956 4.885 50 30 IJEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 ZINC000012042385 556391543 /nfs/dbraw/zinc/39/15/43/556391543.db2.gz WQEDSOUONVOOSN-ALAMRGAJSA-N 0 0 439.581 4.819 50 30 IJEARN Cc1ccc(CNc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000032828919 556413495 /nfs/dbraw/zinc/41/34/95/556413495.db2.gz YNPLCUPAHMMKDP-QHCPKHFHSA-N 0 0 442.544 4.897 50 30 IJEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2cccs2)cc1C ZINC000032828949 556413554 /nfs/dbraw/zinc/41/35/54/556413554.db2.gz COXJTKMFMUOKCP-NRFANRHFSA-N 0 0 448.573 4.959 50 30 IJEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 ZINC000059808017 556502746 /nfs/dbraw/zinc/50/27/46/556502746.db2.gz OTRFRNNIWWWYJW-VOKYQHOCSA-N 0 0 440.550 4.539 50 30 IJEARN Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)COc1ccccc1C#N)C(F)(F)F ZINC000072307898 556563155 /nfs/dbraw/zinc/56/31/55/556563155.db2.gz HRAUPMROKJWFDM-OAQYLSRUSA-N 0 0 429.398 4.586 50 30 IJEARN Cc1cccnc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1Cl ZINC000015931622 556565471 /nfs/dbraw/zinc/56/54/71/556565471.db2.gz YEZWWNCFTQFZDQ-OAQYLSRUSA-N 0 0 425.891 4.789 50 30 IJEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(F)cc2)c1C ZINC000032971700 556589618 /nfs/dbraw/zinc/58/96/18/556589618.db2.gz WRKFJJXJGNLZNM-UHFFFAOYSA-N 0 0 427.911 4.710 50 30 IJEARN CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2ccc(OCC)cc2)c(C)n1 ZINC000032972768 556591177 /nfs/dbraw/zinc/59/11/77/556591177.db2.gz BVDQBBULOFLAPF-UHFFFAOYSA-N 0 0 437.519 4.537 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2ccccc2C)c1C ZINC000032973173 556593282 /nfs/dbraw/zinc/59/32/82/556593282.db2.gz VIYDXAMSBLKTQS-UHFFFAOYSA-N 0 0 437.975 4.922 50 30 IJEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)ccc2C)c1C ZINC000032973235 556593643 /nfs/dbraw/zinc/59/36/43/556593643.db2.gz CLNJKEAARKBTEC-UHFFFAOYSA-N 0 0 435.547 4.716 50 30 IJEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(Cl)c1 ZINC000032973620 556594620 /nfs/dbraw/zinc/59/46/20/556594620.db2.gz VPBJACPLSXIAGI-UHFFFAOYSA-N 0 0 444.366 4.784 50 30 IJEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984206 556603467 /nfs/dbraw/zinc/60/34/67/556603467.db2.gz MYGIRZXFJGCRON-UHFFFAOYSA-N 0 0 425.893 4.998 50 30 IJEARN CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997237 556609261 /nfs/dbraw/zinc/60/92/61/556609261.db2.gz MGVIZAONVUEYOH-JOCHJYFZSA-N 0 0 431.521 4.747 50 30 IJEARN CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000032999688 556653184 /nfs/dbraw/zinc/65/31/84/556653184.db2.gz CIVNHZZUKGIHPU-UHFFFAOYSA-N 0 0 435.574 4.549 50 30 IJEARN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)c1 ZINC000033011176 556659080 /nfs/dbraw/zinc/65/90/80/556659080.db2.gz ZSVPUZKLOWNSKL-UHFFFAOYSA-N 0 0 447.516 4.536 50 30 IJEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)cc1 ZINC000100768108 556668379 /nfs/dbraw/zinc/66/83/79/556668379.db2.gz ISMBVCFQNZNCEW-CCEZHUSRSA-N 0 0 438.480 4.638 50 30 IJEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000018084419 556683411 /nfs/dbraw/zinc/68/34/11/556683411.db2.gz WEOIVJGHALTOHS-UHFFFAOYSA-N 0 0 446.942 4.669 50 30 IJEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000018207512 556686817 /nfs/dbraw/zinc/68/68/17/556686817.db2.gz FWVIINUWSYXLNM-NYHFZMIOSA-N 0 0 443.590 4.669 50 30 IJEARN CC(=NNS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000252594793 556692282 /nfs/dbraw/zinc/69/22/82/556692282.db2.gz BULSESVVCQJJLW-UHFFFAOYSA-N 0 0 449.576 4.939 50 30 IJEARN O=C(Oc1c(C=NN2CCOCC2)sc2ccccc21)c1ccccc1Br ZINC000252629180 556692936 /nfs/dbraw/zinc/69/29/36/556692936.db2.gz UAKOAQZIZCCDGT-UHFFFAOYSA-N 0 0 445.338 4.549 50 30 IJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1 ZINC000019153151 556707290 /nfs/dbraw/zinc/70/72/90/556707290.db2.gz DJQPFDHULWCXHU-XMMPIXPASA-N 0 0 437.499 4.692 50 30 IJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019536134 556794036 /nfs/dbraw/zinc/79/40/36/556794036.db2.gz MJTJEMJXYPCGCP-VWLOTQADSA-N 0 0 447.531 4.805 50 30 IJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(CC)cc2)s1 ZINC000003420288 556814940 /nfs/dbraw/zinc/81/49/40/556814940.db2.gz KVRCYHKLCMZCBV-UHFFFAOYSA-N 0 0 445.595 4.828 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)nc2cc(Cl)ccc2c1=O ZINC000008707368 556842504 /nfs/dbraw/zinc/84/25/04/556842504.db2.gz LCESEXBUOAVGFE-INIZCTEOSA-N 0 0 441.984 4.822 50 30 IJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019867298 556934636 /nfs/dbraw/zinc/93/46/36/556934636.db2.gz MHVYNFWSDUPWPP-QHCPKHFHSA-N 0 0 425.525 4.548 50 30 IJEARN O=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(OC(F)F)cc1 ZINC000020028584 556967684 /nfs/dbraw/zinc/96/76/84/556967684.db2.gz XSQFXDLVAXACFK-CMDGGOBGSA-N 0 0 440.412 4.821 50 30 IJEARN CCCCCCCC1CCC(C(=O)N[C@H](CCSC)C(=O)NCCCOC)CC1 ZINC000097995688 557003473 /nfs/dbraw/zinc/00/34/73/557003473.db2.gz AMGWTBFTKSRJID-XVAXZDLZSA-N 0 0 428.683 4.544 50 30 IJEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000046021833 557021275 /nfs/dbraw/zinc/02/12/75/557021275.db2.gz FTHDYOPKTRWNBD-UHFFFAOYSA-N 0 0 448.954 4.829 50 30 IJEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2cccnc2)c1 ZINC000046127974 557039032 /nfs/dbraw/zinc/03/90/32/557039032.db2.gz KKOIQTOMBMKGHY-UHFFFAOYSA-N 0 0 444.535 4.564 50 30 IJEARN Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 ZINC000033317863 557099310 /nfs/dbraw/zinc/09/93/10/557099310.db2.gz MDIKZLJJQCRXTL-UHFFFAOYSA-N 0 0 428.561 4.551 50 30 IJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)c1 ZINC000033321108 557105742 /nfs/dbraw/zinc/10/57/42/557105742.db2.gz IFPHRLBMSAHOFG-MWTRTKDXSA-N 0 0 432.476 4.664 50 30 IJEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2O)C3)c(OC)c1 ZINC000033321207 557106012 /nfs/dbraw/zinc/10/60/12/557106012.db2.gz GWHHDIOBXROPDD-LFVRLGFBSA-N 0 0 432.476 4.664 50 30 IJEARN N#Cc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 ZINC000113560536 557115885 /nfs/dbraw/zinc/11/58/85/557115885.db2.gz SCCAINGFXNRTCW-OAQYLSRUSA-N 0 0 442.500 4.626 50 30 IJEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3ccccn3c2=O)SC1=S ZINC000100854908 557192699 /nfs/dbraw/zinc/19/26/99/557192699.db2.gz VEPUGGWVOBMACR-BMRADRMJSA-N 0 0 444.626 4.688 50 30 IJEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccccc1 ZINC000013985769 557205612 /nfs/dbraw/zinc/20/56/12/557205612.db2.gz HFQHQXSFMPCPMY-UHFFFAOYSA-N 0 0 432.549 4.551 50 30 IJEARN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000101021810 557214203 /nfs/dbraw/zinc/21/42/03/557214203.db2.gz UQAMVXNBRQWSAN-UHFFFAOYSA-N 0 0 427.522 4.854 50 30 IJEARN Cc1ccc(S(=O)(=O)CCSc2nc(C3CC3)cc(C(F)(F)F)c2C#N)cc1 ZINC000000804086 557223759 /nfs/dbraw/zinc/22/37/59/557223759.db2.gz MVTXHJIONTWMED-UHFFFAOYSA-N 0 0 426.485 4.724 50 30 IJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1C ZINC000026779490 557248430 /nfs/dbraw/zinc/24/84/30/557248430.db2.gz BBARPQNVSPAMER-QHCPKHFHSA-N 0 0 428.488 4.880 50 30 IJEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018200274 557248940 /nfs/dbraw/zinc/24/89/40/557248940.db2.gz SIZCUYYRPHKPGZ-ZBEGNZNMSA-N 0 0 431.370 4.565 50 30 IJEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccc(Br)c1 ZINC000101284699 557267619 /nfs/dbraw/zinc/26/76/19/557267619.db2.gz GTTZXCSGWNVIQY-GOSISDBHSA-N 0 0 448.365 4.628 50 30 IJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287831 557268312 /nfs/dbraw/zinc/26/83/12/557268312.db2.gz KCMHMXOQWYDPPL-MOBKVPTQSA-N 0 0 446.890 4.926 50 30 IJEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)c1 ZINC000100820634 557276665 /nfs/dbraw/zinc/27/66/65/557276665.db2.gz FPELRVRVQZJDHZ-YPKPFQOOSA-N 0 0 438.480 4.638 50 30 aggregator IJEARN Cc1ccc(C)c(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 ZINC000100822312 557276979 /nfs/dbraw/zinc/27/69/79/557276979.db2.gz RUGYFTWKVAIBTP-QYQHSDTDSA-N 0 0 434.492 4.813 50 30 IJEARN CC(C)(C)c1cc(C=Nc2c(N)n(-c3ccccc3)c(=O)nc2C#N)cc(C(C)(C)C)c1O ZINC000100946903 557279506 /nfs/dbraw/zinc/27/95/06/557279506.db2.gz UFRXGKQGXSDMTP-ZYHFOOKZSA-N 0 0 443.551 4.568 50 30 IJEARN COc1ccc(CCN2C(N)=C(c3nc4ccccc4s3)C(=O)[C@H]2c2ccccc2)cc1 ZINC000102223891 557315791 /nfs/dbraw/zinc/31/57/91/557315791.db2.gz IUUFPPRMHYBWBE-HSZRJFAPSA-N 0 0 441.556 4.801 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000102268733 557316913 /nfs/dbraw/zinc/31/69/13/557316913.db2.gz RQPIDVMMBMEIPJ-TXPKVOOTSA-N 0 0 449.020 4.730 50 30 IJEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4ncccc4c3)N(C)C1=O)S2 ZINC000103614351 557317057 /nfs/dbraw/zinc/31/70/57/557317057.db2.gz NYIYQEGKXPCFFK-YJOHERITSA-N 0 0 434.546 4.847 50 30 IJEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102368717 557318337 /nfs/dbraw/zinc/31/83/37/557318337.db2.gz ZQEBLLGGILAWHY-YDJIHCHBSA-N 0 0 434.517 4.865 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102539899 557346656 /nfs/dbraw/zinc/34/66/56/557346656.db2.gz DNFNOPFKYSIWDO-YDJIHCHBSA-N 0 0 434.835 4.875 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102623609 557359994 /nfs/dbraw/zinc/35/99/94/557359994.db2.gz KAQMBPBZAUZKEA-YHSLPNTHSA-N 0 0 446.528 4.655 50 30 IJEARN Cc1ccc(N(CCC#N)C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1 ZINC000023513324 557364584 /nfs/dbraw/zinc/36/45/84/557364584.db2.gz REAMVCGVDGDUPZ-SFHVURJKSA-N 0 0 431.565 4.881 50 30 IJEARN COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102727496 557370348 /nfs/dbraw/zinc/37/03/48/557370348.db2.gz WQHCTEIBJMKBRV-AYWGPLOBSA-N 0 0 440.455 4.771 50 30 IJEARN COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102729292 557370800 /nfs/dbraw/zinc/37/08/00/557370800.db2.gz CNMNCLHTRJQDLH-ZHHPLPSFSA-N 0 0 440.455 4.771 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102873808 557396249 /nfs/dbraw/zinc/39/62/49/557396249.db2.gz GLJLHVDEHIQVLJ-LFVOPCPISA-N 0 0 449.488 4.603 50 30 IJEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102882913 557408739 /nfs/dbraw/zinc/40/87/39/557408739.db2.gz BNKGMXORMSBJJE-ZTIZWFJRSA-N 0 0 425.912 4.503 50 30 IJEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000102929177 557410746 /nfs/dbraw/zinc/41/07/46/557410746.db2.gz UOUANPRDIDIDAM-HOGKFDNTSA-N 0 0 445.446 4.629 50 30 IJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000102930979 557412708 /nfs/dbraw/zinc/41/27/08/557412708.db2.gz FDTHNGJTNWRROE-JBCNATCCSA-N 0 0 433.847 4.695 50 30 IJEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102933381 557413403 /nfs/dbraw/zinc/41/34/03/557413403.db2.gz YQRGWDXYTJCPNT-NXLSWJSLSA-N 0 0 442.515 4.801 50 30 IJEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)n(C)c2C)C1=O ZINC000103846661 557441762 /nfs/dbraw/zinc/44/17/62/557441762.db2.gz ZYSHNCYZIGJXSC-CPNJWEJPSA-N 0 0 426.538 4.584 50 30 IJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000104108595 557450384 /nfs/dbraw/zinc/45/03/84/557450384.db2.gz AVYBKNPLQYZXJZ-JBCNATCCSA-N 0 0 448.862 4.870 50 30 IJEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)c1 ZINC000045940346 557548834 /nfs/dbraw/zinc/54/88/34/557548834.db2.gz XZSHISWFGGHXCP-UHFFFAOYSA-N 0 0 432.524 4.620 50 30 IJEARN COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(F)(F)F)c2)c1 ZINC000045940312 557548891 /nfs/dbraw/zinc/54/88/91/557548891.db2.gz HNYRJKQLWVQBPN-UHFFFAOYSA-N 0 0 428.414 4.507 50 30 IJEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000891116 557859081 /nfs/dbraw/zinc/85/90/81/557859081.db2.gz CKBZDLTXUMADBW-XMMPIXPASA-N 0 0 432.520 4.619 50 30 IJEARN C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000001401673 562921736 /nfs/dbraw/zinc/92/17/36/562921736.db2.gz WTYHSUXGGRMNOC-UHFFFAOYSA-N 0 0 440.274 4.635 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)sc2C1 ZINC000002884935 562930438 /nfs/dbraw/zinc/93/04/38/562930438.db2.gz JSHUSAUTBUYTBE-LBPRGKRZSA-N 0 0 436.503 4.867 50 30 IJEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1 ZINC000013119722 562984658 /nfs/dbraw/zinc/98/46/58/562984658.db2.gz PWDNMPLAKSSQFN-UHFFFAOYSA-N 0 0 434.496 4.567 50 30 IJEARN N#Cc1cc(C#N)c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)nc1N ZINC000025607519 568737275 /nfs/dbraw/zinc/73/72/75/568737275.db2.gz WNQCOTVDSLZAGX-UHFFFAOYSA-N 0 0 435.896 4.584 50 30 IJEARN O=C(NOC(=O)c1cccc(Br)c1)c1sc2cc(F)ccc2c1Cl ZINC000003229537 568743287 /nfs/dbraw/zinc/74/32/87/568743287.db2.gz GINGWGYJWHEQJF-UHFFFAOYSA-N 0 0 428.666 4.958 50 30 IJEARN N#Cc1ccc(CCC(=O)Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000084397968 568797782 /nfs/dbraw/zinc/79/77/82/568797782.db2.gz QCCJPLZMLNKLND-UHFFFAOYSA-N 0 0 432.907 4.722 50 30 IJEARN COc1ccc(C(=O)N/C(=N\c2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000015729090 568813301 /nfs/dbraw/zinc/81/33/01/568813301.db2.gz WZZXKRBBQDYTKK-UHFFFAOYSA-N 0 0 442.563 4.552 50 30 IJEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(F)cc1 ZINC000009427086 568819016 /nfs/dbraw/zinc/81/90/16/568819016.db2.gz GPDIZQXDKLQCPZ-FQEVSTJZSA-N 0 0 436.512 4.728 50 30 IJEARN C=CCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1nc(-c2ccccc2)cs1 ZINC000015608261 568828477 /nfs/dbraw/zinc/82/84/77/568828477.db2.gz SHYMGNGUPDOAQW-UHFFFAOYSA-N 0 0 446.507 4.636 50 30 IJEARN C=CCn1nc(SCc2ccccc2)n2c1nc1c(c2=O)C(C)(C)Cc2ccccc2-1 ZINC000015839393 568828747 /nfs/dbraw/zinc/82/87/47/568828747.db2.gz KXMVBHGDTLZJML-UHFFFAOYSA-N 0 0 428.561 4.870 50 30 IJEARN C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccncc1 ZINC000016788648 568830166 /nfs/dbraw/zinc/83/01/66/568830166.db2.gz NIGFHPYJYMZMSX-UHFFFAOYSA-N 0 0 434.352 4.954 50 30 IJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000000628646 568832050 /nfs/dbraw/zinc/83/20/50/568832050.db2.gz LGWQICXYXFXMHP-UHFFFAOYSA-N 0 0 439.606 4.870 50 30 IJEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1Cl)sc1c2CCC1 ZINC000002218454 568834844 /nfs/dbraw/zinc/83/48/44/568834844.db2.gz MIXAYDAQPDRFNN-UHFFFAOYSA-N 0 0 431.970 4.517 50 30 IJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000002433923 568835795 /nfs/dbraw/zinc/83/57/95/568835795.db2.gz LSDGLWSECYLRLO-UHFFFAOYSA-N 0 0 429.929 4.680 50 30 IJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1OC ZINC000002444649 568835814 /nfs/dbraw/zinc/83/58/14/568835814.db2.gz XWNGSTMAELJWOH-UHFFFAOYSA-N 0 0 428.945 4.832 50 30 IJEARN N#Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000012945266 568870538 /nfs/dbraw/zinc/87/05/38/568870538.db2.gz FPIISXXUKCNNAN-UHFFFAOYSA-N 0 0 430.451 4.968 50 30 IJEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(O)c1 ZINC000239174262 568910733 /nfs/dbraw/zinc/91/07/33/568910733.db2.gz PQJHXPTTYJVUMK-UHFFFAOYSA-N 0 0 436.368 4.975 50 30 IJEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1 ZINC000245380247 568915254 /nfs/dbraw/zinc/91/52/54/568915254.db2.gz USJFJCYRBXKELW-VABKMULXSA-N 0 0 442.353 4.848 50 30 IJEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000001959873 568923969 /nfs/dbraw/zinc/92/39/69/568923969.db2.gz KVXYKFNCJCZMHF-HNNXBMFYSA-N 0 0 435.549 4.540 50 30 IJEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c(C)c1 ZINC000064473835 568930664 /nfs/dbraw/zinc/93/06/64/568930664.db2.gz QJEVUFBDCLEZPY-UHFFFAOYSA-N 0 0 434.927 4.932 50 30 IJEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccs1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167220 568967666 /nfs/dbraw/zinc/96/76/66/568967666.db2.gz OFFYOAPXWXRXIN-XMMPIXPASA-N 0 0 445.569 4.517 50 30 IJEARN CC1(C)CC(=O)c2cn(-c3ccc(Cl)cc3)c(=O)c(C(=O)Nc3ccccc3C#N)c2C1 ZINC000065000945 569086179 /nfs/dbraw/zinc/08/61/79/569086179.db2.gz SJKLTYABTDCRLV-UHFFFAOYSA-N 0 0 445.906 4.770 50 30 IJEARN CCCCCCCCCNC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O ZINC000524730580 569126101 /nfs/dbraw/zinc/12/61/01/569126101.db2.gz NXXXREPRAMGAFO-IBGZPJMESA-N 0 0 445.556 4.757 50 30 biogenic IJEARN N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3sc(N4CCCCC4)nn32)c1 ZINC000065320943 569136348 /nfs/dbraw/zinc/13/63/48/569136348.db2.gz DFXVKLANMPPKCB-UHFFFAOYSA-N 0 0 428.521 4.572 50 30 IJEARN CC(=O)Nc1cc(OCc2ccc(C#N)cc2F)c(Br)cc1Br ZINC000170611065 569145156 /nfs/dbraw/zinc/14/51/56/569145156.db2.gz YAVFKMXRZJKVKY-UHFFFAOYSA-N 0 0 442.082 4.760 50 30 IJEARN CCn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccccc3)csc2c1=O ZINC000016845176 569162672 /nfs/dbraw/zinc/16/26/72/569162672.db2.gz AEEWUWUPGMZGOV-UHFFFAOYSA-N 0 0 446.557 4.747 50 30 IJEARN N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2cccs2)c1 ZINC000089814021 569165126 /nfs/dbraw/zinc/16/51/26/569165126.db2.gz NELJGZPOFNLHOD-FYYLOGMGSA-N 0 0 432.545 4.927 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(OC)ccc3OC)C(=O)N2CC)cc1 ZINC000252615676 569197537 /nfs/dbraw/zinc/19/75/37/569197537.db2.gz JUSSMLVVQFHWKU-ZOAXWHFDSA-N 0 0 440.521 4.504 50 30 IJEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252622492 569201939 /nfs/dbraw/zinc/20/19/39/569201939.db2.gz NWKVQUNSCOJKJS-ZOAXWHFDSA-N 0 0 440.521 4.592 50 30 IJEARN CC(C)OC(=O)c1cccc2c1-c1ccccc1C2N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252634425 569206382 /nfs/dbraw/zinc/20/63/82/569206382.db2.gz WNNFAPNJDPLWIE-UHFFFAOYSA-N 0 0 446.419 4.913 50 30 IJEARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)SC1=Nc1ccccc1 ZINC000252642731 569209464 /nfs/dbraw/zinc/20/94/64/569209464.db2.gz ZOZZDQVSQYJXSK-FNUYTPMSSA-N 0 0 447.354 4.708 50 30 IJEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C(=Nc2ccccc2)S1 ZINC000252642897 569209483 /nfs/dbraw/zinc/20/94/83/569209483.db2.gz ZQOYMBBFBRZPEW-OAQYLSRUSA-N 0 0 433.508 4.986 50 30 IJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2C)C1=O ZINC000002258732 569215394 /nfs/dbraw/zinc/21/53/94/569215394.db2.gz NVHJKSWOYIWHSI-VTCXCXIKSA-N 0 0 425.554 4.646 50 30 IJEARN N#Cc1cc2c(N)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2nc1N ZINC000018179577 569286077 /nfs/dbraw/zinc/28/60/77/569286077.db2.gz UPVNCTLGJQDPRH-UHFFFAOYSA-N 0 0 445.348 4.622 50 30 IJEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000008873563 569291712 /nfs/dbraw/zinc/29/17/12/569291712.db2.gz COBOQOWNYVCVRR-IBGZPJMESA-N 0 0 443.952 4.699 50 30 IJEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000009673312 569297533 /nfs/dbraw/zinc/29/75/33/569297533.db2.gz FLDSOHWQRBDPST-CQSZACIVSA-N 0 0 429.546 4.603 50 30 IJEARN CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009699187 569297656 /nfs/dbraw/zinc/29/76/56/569297656.db2.gz OOGNNTHJWCABSQ-UHFFFAOYSA-N 0 0 432.549 4.602 50 30 IJEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000027794009 569299421 /nfs/dbraw/zinc/29/94/21/569299421.db2.gz JZDHVNLTTNWQCU-JOCHJYFZSA-N 0 0 444.560 4.837 50 30 IJEARN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 ZINC000013387900 569315364 /nfs/dbraw/zinc/31/53/64/569315364.db2.gz WYIAYQMXECAGGE-HKUYNNGSSA-N 0 0 425.414 4.976 50 30 IJEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000020035477 569332600 /nfs/dbraw/zinc/33/26/00/569332600.db2.gz ZKFIVYPYGUDPDQ-UHFFFAOYSA-N 0 0 445.446 4.705 50 30 IJEARN COc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000020076532 569333858 /nfs/dbraw/zinc/33/38/58/569333858.db2.gz FTFHGKOWBLHERV-ZSOIEALJSA-N 0 0 439.230 4.538 50 30 IJEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3nc(N)c2C#N)cc1 ZINC000020150070 569336230 /nfs/dbraw/zinc/33/62/30/569336230.db2.gz POQFVXXIERQFQX-UHFFFAOYSA-N 0 0 434.908 4.892 50 30 IJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)CSc3ccc(Cl)cc3)sc2C1 ZINC000095946953 569376255 /nfs/dbraw/zinc/37/62/55/569376255.db2.gz LFODIRNORFMLKG-GFCCVEGCSA-N 0 0 434.970 4.672 50 30 IJEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000002459092 569403471 /nfs/dbraw/zinc/40/34/71/569403471.db2.gz JMYQJSLOTYTSRC-FQEVSTJZSA-N 0 0 429.900 4.679 50 30 IJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000028052430 569406821 /nfs/dbraw/zinc/40/68/21/569406821.db2.gz JEBWQEVGETWZFD-OSPHWJPCSA-N 0 0 446.503 4.967 50 30 IJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2OC)cc1OC ZINC000028052632 569406823 /nfs/dbraw/zinc/40/68/23/569406823.db2.gz ZUMQRARXBVIOAJ-FYSMJZIKSA-N 0 0 446.503 4.967 50 30 IJEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)ccc1O ZINC000028053074 569406904 /nfs/dbraw/zinc/40/69/04/569406904.db2.gz DIWVNHWYFWBXRO-QMHKHESXSA-N 0 0 432.476 4.751 50 30 IJEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc2ncccc21 ZINC000215676572 569411432 /nfs/dbraw/zinc/41/14/32/569411432.db2.gz FDMMBFICDMNJSR-UHFFFAOYSA-N 0 0 440.484 4.628 50 30 IJEARN C=CCn1c(C)cc(C(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c1C ZINC000002653715 569415148 /nfs/dbraw/zinc/41/51/48/569415148.db2.gz MFEYQUVGOCUUQY-UHFFFAOYSA-N 0 0 431.359 4.814 50 30 IJEARN NC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 ZINC000002726927 569418728 /nfs/dbraw/zinc/41/87/28/569418728.db2.gz SQQWHMHZEDGTEB-IFRROFPPSA-N 0 0 433.158 4.502 50 30 IJEARN Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-] ZINC000002794583 569421576 /nfs/dbraw/zinc/42/15/76/569421576.db2.gz FOSYKIZQOGECDF-UHFFFAOYSA-N 0 0 435.509 4.521 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)cc1C ZINC000057428581 569434912 /nfs/dbraw/zinc/43/49/12/569434912.db2.gz BGXKWEHXLGZWFS-UHFFFAOYSA-N 0 0 446.557 4.667 50 30 IJEARN N#CCSc1nc2c(sc(=S)n2-c2ccccc2F)c(=O)n1-c1ccc(F)cc1 ZINC000003026926 569436257 /nfs/dbraw/zinc/43/62/57/569436257.db2.gz JHFGPUBHTKQMCR-UHFFFAOYSA-N 0 0 444.513 4.861 50 30 IJEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1 ZINC000003041726 569438448 /nfs/dbraw/zinc/43/84/48/569438448.db2.gz WIDFTRXSHZSSSP-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN Cc1ccc(CN2c3ccccc3/C(=N/NC(=S)Nc3cc(C)ccc3C)C2=O)cc1 ZINC000003041496 569438493 /nfs/dbraw/zinc/43/84/93/569438493.db2.gz GWNJSISSLIFGHF-VYIQYICTSA-N 0 0 428.561 4.849 50 30 IJEARN C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O ZINC000003052142 569439255 /nfs/dbraw/zinc/43/92/55/569439255.db2.gz DEWWSQUKJOOLFD-UHFFFAOYSA-N 0 0 445.544 4.706 50 30 IJEARN CCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Br)o1 ZINC000003174073 569441273 /nfs/dbraw/zinc/44/12/73/569441273.db2.gz ZFJLOMZKRKMZEK-UHFFFAOYSA-N 0 0 438.285 4.864 50 30 IJEARN Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCCC3)nnc2-c2ccccc2)cc1C ZINC000003327276 569446249 /nfs/dbraw/zinc/44/62/49/569446249.db2.gz APHUDVKUVNOFEC-UHFFFAOYSA-N 0 0 445.592 4.986 50 30 IJEARN C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003458703 569451860 /nfs/dbraw/zinc/45/18/60/569451860.db2.gz SBIOSBWVDKXONB-OAHLLOKOSA-N 0 0 433.643 4.506 50 30 IJEARN C=CCn1c(S[C@@H](C)C(=O)N(CC)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000003556751 569453899 /nfs/dbraw/zinc/45/38/99/569453899.db2.gz BWKYCXODVWAKEH-INIZCTEOSA-N 0 0 427.595 4.795 50 30 IJEARN CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O ZINC000218051131 569456107 /nfs/dbraw/zinc/45/61/07/569456107.db2.gz QXEUUWXYDRATTF-ZIHVZMLCSA-N 0 0 427.456 4.926 50 30 biogenic IJEARN CCc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000008720559 569471564 /nfs/dbraw/zinc/47/15/64/569471564.db2.gz PJYIXDXEXCIEPH-UHFFFAOYSA-N 0 0 444.560 4.974 50 30 IJEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000008827399 569477602 /nfs/dbraw/zinc/47/76/02/569477602.db2.gz FDXFVVSIYPWKFQ-HXUWFJFHSA-N 0 0 430.485 4.873 50 30 IJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000008872301 569480952 /nfs/dbraw/zinc/48/09/52/569480952.db2.gz KHMJEVXRWJYGIB-RCCKNPSSSA-N 0 0 441.574 4.849 50 30 IJEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c12 ZINC000008876906 569481138 /nfs/dbraw/zinc/48/11/38/569481138.db2.gz DKJAMDDCUIYTQU-UHFFFAOYSA-N 0 0 434.492 4.504 50 30 biogenic IJEARN COc1ccc(-c2c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3nc(N)c2C#N)cc1 ZINC000039930910 569482010 /nfs/dbraw/zinc/48/20/10/569482010.db2.gz RYKCQNKFKKHWSH-UHFFFAOYSA-N 0 0 449.923 4.914 50 30 IJEARN COc1ccc(NC(=O)c2ccccc2NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000039931721 569482081 /nfs/dbraw/zinc/48/20/81/569482081.db2.gz KXKGAQQGFQADQM-UHFFFAOYSA-N 0 0 438.299 4.719 50 30 IJEARN CCCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895346 569483774 /nfs/dbraw/zinc/48/37/74/569483774.db2.gz BWHPARWRGLQQDP-JOCHJYFZSA-N 0 0 448.475 4.563 50 30 IJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)c1 ZINC000008917699 569486096 /nfs/dbraw/zinc/48/60/96/569486096.db2.gz JVSPSYGQQDAGQP-QRVIBDJDSA-N 0 0 432.428 4.548 50 30 biogenic IJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2ccc(OC)cc2OC)C3=O)cc1 ZINC000008917829 569486108 /nfs/dbraw/zinc/48/61/08/569486108.db2.gz IAFDSUQXEQJRQI-ROTLSHHCSA-N 0 0 446.455 4.590 50 30 biogenic IJEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc3ccccc32)C1=O ZINC000008920487 569486562 /nfs/dbraw/zinc/48/65/62/569486562.db2.gz FPSNYRVBCXHIEQ-HSZRJFAPSA-N 0 0 436.305 4.596 50 30 IJEARN CSc1nc(NCCOC(=O)c2ccccc2Cl)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000009042133 569497699 /nfs/dbraw/zinc/49/76/99/569497699.db2.gz BFUCZSRMPGYRNU-UHFFFAOYSA-N 0 0 438.940 4.968 50 30 IJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000009075822 569500233 /nfs/dbraw/zinc/50/02/33/569500233.db2.gz XAUHSPVYCGUIIH-OAQYLSRUSA-N 0 0 434.517 4.710 50 30 IJEARN C=CCN1c2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2OCC(C)(C)C1=O ZINC000009171112 569509370 /nfs/dbraw/zinc/50/93/70/569509370.db2.gz KEXVKWFDYKOQOD-UHFFFAOYSA-N 0 0 442.581 4.659 50 30 IJEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009186488 569510170 /nfs/dbraw/zinc/51/01/70/569510170.db2.gz BZBCOWCEHZYVGM-FYYLOGMGSA-N 0 0 435.520 4.576 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009236009 569514038 /nfs/dbraw/zinc/51/40/38/569514038.db2.gz TUUZWFACTQFPRC-LJQANCHMSA-N 0 0 449.488 4.759 50 30 IJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)sc1C ZINC000009271373 569517701 /nfs/dbraw/zinc/51/77/01/569517701.db2.gz JOJBZYDAWSFNHY-GOSISDBHSA-N 0 0 440.908 4.902 50 30 IJEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 ZINC000009370718 569526790 /nfs/dbraw/zinc/52/67/90/569526790.db2.gz ZEWWCSIKWVNHRJ-HSZRJFAPSA-N 0 0 426.472 4.736 50 30 IJEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc32)cc1OC ZINC000009380221 569527860 /nfs/dbraw/zinc/52/78/60/569527860.db2.gz QIOQGXIHSVLWFB-LSGVAYCLSA-N 0 0 433.533 4.711 50 30 IJEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)cc1C ZINC000009459392 569536830 /nfs/dbraw/zinc/53/68/30/569536830.db2.gz BGRSSKPYOBDICT-RWPZCVJISA-N 0 0 434.503 4.918 50 30 IJEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009463164 569537408 /nfs/dbraw/zinc/53/74/08/569537408.db2.gz YNMQZOZBILCNFP-AVRWGWEMSA-N 0 0 439.511 4.831 50 30 IJEARN C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1occc1C ZINC000009493307 569540765 /nfs/dbraw/zinc/54/07/65/569540765.db2.gz MOKPKEQRMFXPLL-RNXZQOMOSA-N 0 0 440.613 4.846 50 30 IJEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009495993 569541164 /nfs/dbraw/zinc/54/11/64/569541164.db2.gz HYWFORKFAULWLO-QFIPXVFZSA-N 0 0 433.508 4.720 50 30 IJEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009608770 569552230 /nfs/dbraw/zinc/55/22/30/569552230.db2.gz AMGKJGPRURVTHB-KRWDZBQOSA-N 0 0 427.545 4.858 50 30 IJEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(F)cc1 ZINC000009637108 569554795 /nfs/dbraw/zinc/55/47/95/569554795.db2.gz SXJNDQYFBGOSFT-UHFFFAOYSA-N 0 0 439.491 4.597 50 30 IJEARN CCCCN1C(=O)C[C@H](C(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009763278 569566654 /nfs/dbraw/zinc/56/66/54/569566654.db2.gz MYFZSCAOIFSJNI-SKSQCXPCSA-N 0 0 435.899 4.617 50 30 IJEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)c1 ZINC000009731713 569564662 /nfs/dbraw/zinc/56/46/62/569564662.db2.gz OFCRQCFEBMTOKH-OAQYLSRUSA-N 0 0 436.899 4.638 50 30 IJEARN CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccco1 ZINC000009789273 569568039 /nfs/dbraw/zinc/56/80/39/569568039.db2.gz NJQMIXCVDIVGSU-ZDUSSCGKSA-N 0 0 441.582 4.879 50 30 IJEARN Cc1nc(SCC(=O)Nc2ccnn2Cc2ccccc2Cl)c(C#N)c(C)c1C ZINC000010380986 569581578 /nfs/dbraw/zinc/58/15/78/569581578.db2.gz JJROBFOREONWRP-UHFFFAOYSA-N 0 0 425.945 4.508 50 30 IJEARN CC(C)(C)n1ccc(NC(=O)C(=O)Nc2ccc(Oc3ccnc4ccccc43)cc2)n1 ZINC000328596711 569583078 /nfs/dbraw/zinc/58/30/78/569583078.db2.gz RRTAQXLFVOFVPA-UHFFFAOYSA-N 0 0 429.480 5.205 50 30 IJEARN