smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000257617615 291482487 /nfs/dbraw/zinc/48/24/87/291482487.db2.gz XAEUKOBJPRGERY-YFNRETJISA-N 0 0 486.605 2.514 40 30 biogenic,in-vitro JFEBRN N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4Sc4ccccc4)CO[C@H]23)c1 ZINC000004259288 194386443 /nfs/dbraw/zinc/38/64/43/194386443.db2.gz YIYROHRYQZHAIG-WJFTUGDTSA-N 0 0 450.480 2.652 40 30 biogenic,in-vitro JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000004766284 194397389 /nfs/dbraw/zinc/39/73/89/194397389.db2.gz JQVJNXWRJGKHCQ-VQUVXCFPSA-N 0 0 495.528 2.904 40 30 JFEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1OC ZINC000006136335 194413796 /nfs/dbraw/zinc/41/37/96/194413796.db2.gz KYMLHAXWNXCBNS-BUVRLJJBSA-N 0 0 465.514 2.924 40 30 JFEBRN Cc1ccccc1Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306595 130057354 /nfs/dbraw/zinc/05/73/54/130057354.db2.gz FVDBVJIOMNYWED-WYMPLXKRSA-N 0 0 481.354 2.999 40 30 JFEBRN C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C ZINC000035270674 518667615 /nfs/dbraw/zinc/66/76/15/518667615.db2.gz NETXGRNQKFELFY-DRTYOXSFSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032634655 518823856 /nfs/dbraw/zinc/82/38/56/518823856.db2.gz GZOASRXRYVKAAV-PCBDGJDSSA-N 0 0 493.529 2.832 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000032634151 518825589 /nfs/dbraw/zinc/82/55/89/518825589.db2.gz QKJUYPIEAVOXFA-MYKXQOSBSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000032504084 518825598 /nfs/dbraw/zinc/82/55/98/518825598.db2.gz MNXLYKPHVBMONM-QWCNIOESSA-N 0 0 488.031 2.852 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000033939965 518847162 /nfs/dbraw/zinc/84/71/62/518847162.db2.gz HHMWXHFPVQMVCO-XUTCNDPTSA-N 0 0 477.605 2.724 40 30 JFEBRN C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nnc1-c1sc(N)nc1C ZINC000016755344 519206317 /nfs/dbraw/zinc/20/63/17/519206317.db2.gz APJRDKPZYINHGM-UHFFFAOYSA-N 0 0 474.612 2.946 40 30 JFEBRN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000020403501 519282193 /nfs/dbraw/zinc/28/21/93/519282193.db2.gz MABGWJNKTCDBBN-UHFFFAOYSA-N 0 0 450.529 2.700 40 30 JFEBRN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I ZINC000016741198 519448514 /nfs/dbraw/zinc/44/85/14/519448514.db2.gz WWJGCCPJDJQQBS-OJVXUPTESA-N 0 0 464.350 2.549 40 30 JFEBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@@H]3C2=O)cc1 ZINC000014945338 519759429 /nfs/dbraw/zinc/75/94/29/519759429.db2.gz PNHQYAARBFXBNH-JNRMQSIKSA-N 0 0 471.469 2.689 40 30 JFEBRN COC(=O)c1cc2ccc1OCC#CC#CCOc1ccc(cc1C(=O)OC)OCC#CC#CCO2 ZINC000005618599 521921178 /nfs/dbraw/zinc/92/11/78/521921178.db2.gz AXAPDZJDQLTGBU-UHFFFAOYSA-N 0 0 484.460 2.502 40 30 JFEBRN COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)c1ccccc1 ZINC000033574087 522052430 /nfs/dbraw/zinc/05/24/30/522052430.db2.gz QDGIDEOENZOXGP-YDHWRROCSA-N 0 0 456.470 2.544 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000020561270 523970456 /nfs/dbraw/zinc/97/04/56/523970456.db2.gz MASSNBWMOCDRDM-YHJVDBJQSA-N 0 0 473.522 2.506 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000032504201 524843552 /nfs/dbraw/zinc/84/35/52/524843552.db2.gz AWMZZSCRDQMJMV-MVYQIASVSA-N 0 0 460.577 2.856 40 30 JFEBRN CSC(=NS(=O)(=O)c1ccc(-n2c(=O)[nH]c3c(cnn3-c3ccccc3)c2=O)cc1)SC ZINC000004262793 525285649 /nfs/dbraw/zinc/28/56/49/525285649.db2.gz PALBACYDMVAOGL-UHFFFAOYSA-N 0 0 487.588 2.635 40 30 JFEBRN Cc1c(NC(=S)NN=C2c3cc(Br)ccc3N(C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000011565590 525866111 /nfs/dbraw/zinc/86/61/11/525866111.db2.gz HHKAVEVHTPQLML-HKOYGPOVSA-N 0 0 499.394 2.914 40 30 JFEBRN O=C1c2ccccc2[C@H](NS(=O)(=O)c2cccs2)C=C1NS(=O)(=O)c1ccccc1 ZINC000011615782 527136992 /nfs/dbraw/zinc/13/69/92/527136992.db2.gz DSEDBNQTBJHYRR-QGZVFWFLSA-N 0 0 460.558 2.826 40 30 JFEBRN O=[N+]([O-])c1cc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1Cl ZINC000009139134 527325820 /nfs/dbraw/zinc/32/58/20/527325820.db2.gz UHFZEKULRTUUSR-YBFXNURJSA-N 0 0 469.863 2.623 40 30 JFEBRN CCN(CC)S(=O)(=O)c1cccc(C2N=NC(=S)N2N=Cc2ccc([N+](=O)[O-])o2)c1 ZINC000002658399 554272938 /nfs/dbraw/zinc/27/29/38/554272938.db2.gz QLYGHEMMGWOESW-WOJGMQOQSA-N 0 0 450.502 2.648 40 30 JFEBRN N#Cc1c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2cccs2)c2c1-c1ccccc1CC2 ZINC000005540361 554492004 /nfs/dbraw/zinc/49/20/04/554492004.db2.gz SIMXXVPFGGJRMS-OWBSIYFLSA-N 0 0 482.583 2.556 40 30 JFEBRN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O ZINC000006576663 554551977 /nfs/dbraw/zinc/55/19/77/554551977.db2.gz YFNQXFWZDSWJQG-YRXQGLPXSA-N 0 0 452.301 2.809 40 30 JFEBRN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12c1cc(Br)ccc1NC2=O ZINC000008767550 554668227 /nfs/dbraw/zinc/66/82/27/554668227.db2.gz KEZARHOVHNVLDW-OAQYLSRUSA-N 0 0 477.311 2.794 40 30 JFEBRN CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000013564884 555500131 /nfs/dbraw/zinc/50/01/31/555500131.db2.gz IWCXRSFXFKSHCM-JOCHJYFZSA-N 0 0 455.509 2.681 40 30 JFEBRN C=CCN1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929386 555981571 /nfs/dbraw/zinc/98/15/71/555981571.db2.gz QZHMNFLWTJJSEY-QHCPKHFHSA-N 0 0 452.534 2.771 40 30 JFEBRN C=CCN1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)cc2OC)CC1 ZINC000022929363 555981595 /nfs/dbraw/zinc/98/15/95/555981595.db2.gz MJCHIFNBMCRVIG-QHCPKHFHSA-N 0 0 452.534 2.771 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000012558763 556048955 /nfs/dbraw/zinc/04/89/55/556048955.db2.gz QDBOJQUJUQUMAR-ZMOGYAJESA-N 0 0 497.353 2.883 40 30 JFEBRN C[C@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C ZINC000015890190 556061103 /nfs/dbraw/zinc/06/11/03/556061103.db2.gz XVGNCXGTKQLGAI-MRUIVCPPSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN N#C[C@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000025574724 556222231 /nfs/dbraw/zinc/22/22/31/556222231.db2.gz RLXHAGQSCGFSBO-OALUTQOASA-N 0 0 485.327 2.669 40 30 JFEBRN Cc1cc(/C(c2ccccc2)=C2/C=C(C)C(=O)C(C[NH2+]CC(=O)[O-])=C2)cc(C[NH2+]CC(=O)[O-])c1O ZINC000017142134 556224847 /nfs/dbraw/zinc/22/48/47/556224847.db2.gz MKZVCUQQCIHRTB-QQTULTPQSA-N 0 0 476.529 2.806 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000019727614 556362677 /nfs/dbraw/zinc/36/26/77/556362677.db2.gz PTGJRCWJYMIUCT-ONTRVFCTSA-N 0 0 457.523 2.975 40 30 JFEBRN COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1 ZINC000031291765 556395425 /nfs/dbraw/zinc/39/54/25/556395425.db2.gz KLEKLDFUYOZELG-JOCHJYFZSA-N 0 0 474.561 2.793 40 30 in-man JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000032501592 556437063 /nfs/dbraw/zinc/43/70/63/556437063.db2.gz IZVXHFIBZOEZFM-QLZJJRAHSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501471 556437091 /nfs/dbraw/zinc/43/70/91/556437091.db2.gz JPGVURIFFISNDN-WNJSPFFUSA-N 0 0 458.605 2.886 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1OC ZINC000032501598 556437095 /nfs/dbraw/zinc/43/70/95/556437095.db2.gz SOBZCSLDYIVXLZ-SJMAMNNKSA-N 0 0 492.594 2.725 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000032503800 556437966 /nfs/dbraw/zinc/43/79/66/556437966.db2.gz JOHHBXOZHZEYPR-IFLRXUOCSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(OC)ccc2OC)cc1 ZINC000032504106 556438573 /nfs/dbraw/zinc/43/85/73/556438573.db2.gz RHOLUWCZLOIDFJ-NSARFRHESA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032504194 556438600 /nfs/dbraw/zinc/43/86/00/556438600.db2.gz AWMZZSCRDQMJMV-NSARFRHESA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC ZINC000032504747 556438947 /nfs/dbraw/zinc/43/89/47/556438947.db2.gz UEOMPKBNBWJUSF-XXDZYSKCSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505542 556439508 /nfs/dbraw/zinc/43/95/08/556439508.db2.gz PMWSRDRJZCYUPR-DZNXQGIDSA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000032507006 556440579 /nfs/dbraw/zinc/44/05/79/556440579.db2.gz HRDDXDXNRGQLST-NSARFRHESA-N 0 0 460.577 2.856 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507759 556442206 /nfs/dbraw/zinc/44/22/06/556442206.db2.gz ATLPCHAKKVVZCL-JFHYSVCESA-N 0 0 494.978 2.745 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)cc2)cc1 ZINC000032508321 556443189 /nfs/dbraw/zinc/44/31/89/556443189.db2.gz DUTUGOXBEHPZHU-SBONIWPVSA-N 0 0 460.577 2.544 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639193 556457742 /nfs/dbraw/zinc/45/77/42/556457742.db2.gz AXIYJOXCFNDCQQ-HKKHXYRBSA-N 0 0 491.994 2.995 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032639619 556458826 /nfs/dbraw/zinc/45/88/26/556458826.db2.gz HMUVNSOUVCMUKA-CZHUJUOQSA-N 0 0 480.951 2.749 40 30 JFEBRN CC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3CCO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000085340861 560076170 /nfs/dbraw/zinc/07/61/70/560076170.db2.gz BUBXHOXEGBNWPX-WBTQUOTHSA-N 0 0 494.581 2.776 40 30 biogenic,in-vitro JFEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(I)c1O ZINC000008721809 569598698 /nfs/dbraw/zinc/59/86/98/569598698.db2.gz KRLLFZQERKTYRK-IWBHGEHPSA-N 0 0 464.259 2.537 40 30 JFEBRN C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O ZINC000059489864 569605804 /nfs/dbraw/zinc/60/58/04/569605804.db2.gz ISIXERHFGMJFKF-ATJXCDBQSA-N 0 0 455.496 2.750 40 30 JFEBRN Cc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1 ZINC000059514416 569606415 /nfs/dbraw/zinc/60/64/15/569606415.db2.gz LOQRBYLVXAQIQN-NLRVBDNBSA-N 0 0 460.586 3.552 40 30 JFEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OC)c(Br)c1 ZINC000033571295 569628094 /nfs/dbraw/zinc/62/80/94/569628094.db2.gz NTALLIWFFKLSLQ-UBKPWBPPSA-N 0 0 453.156 2.581 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000033782076 569634635 /nfs/dbraw/zinc/63/46/35/569634635.db2.gz AFIOBPIOKYHVCJ-XFPJRNFQSA-N 0 0 471.506 2.608 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000034702505 569649308 /nfs/dbraw/zinc/64/93/08/569649308.db2.gz YLKAVLVOTIPIHN-UHFFFAOYSA-N 0 0 458.569 2.898 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000034902827 569670023 /nfs/dbraw/zinc/67/00/23/569670023.db2.gz ROSBMXFMFAAMBN-XDCJIHQESA-N 0 0 485.533 2.998 40 30 JFEBRN Cc1cc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2cc1C ZINC000035314020 569680441 /nfs/dbraw/zinc/68/04/41/569680441.db2.gz IWKNBJGHARLBAL-UHFFFAOYSA-N 0 0 466.655 2.832 40 30 JFEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12 ZINC000068601742 569691400 /nfs/dbraw/zinc/69/14/00/569691400.db2.gz ANOWPNYPPUNRPF-GHNYSDJWSA-N 0 0 472.534 2.878 40 30 JFEBRN C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)C(=S)N1C ZINC000100499478 569762635 /nfs/dbraw/zinc/76/26/35/569762635.db2.gz HFXHLPDJNAGFNF-RSFSRFMPSA-N 0 0 492.651 2.775 40 30 JFEBRN CCOc1cc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC ZINC000100937353 569776690 /nfs/dbraw/zinc/77/66/90/569776690.db2.gz ISPRVHSRODVEHE-KDTXOIQASA-N 0 0 477.402 2.868 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300223 569790199 /nfs/dbraw/zinc/79/01/99/569790199.db2.gz FGGDHHWEZWUSLZ-MVYQIASVSA-N 0 0 459.593 2.605 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1OC ZINC000101302058 569790522 /nfs/dbraw/zinc/79/05/22/569790522.db2.gz LKVSBYIEEDYINV-CVGGIDTCSA-N 0 0 474.604 2.852 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302767 569790650 /nfs/dbraw/zinc/79/06/50/569790650.db2.gz LXBCICJKDJHDRC-FDYMNBFWSA-N 0 0 462.568 2.717 40 30 JFEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303579 569790730 /nfs/dbraw/zinc/79/07/30/569790730.db2.gz ABDQLHXRZDLYPM-YRUMVWCYSA-N 0 0 474.004 2.775 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305904 569790947 /nfs/dbraw/zinc/79/09/47/569790947.db2.gz NJFSBOVWMUDLPK-PKNAGCDMSA-N 0 0 453.586 2.511 40 30 JFEBRN CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311284 569791552 /nfs/dbraw/zinc/79/15/52/569791552.db2.gz BPPNLFQGQZAVDO-MLQXJZLRSA-N 0 0 477.402 2.868 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1OC ZINC000101312538 569791752 /nfs/dbraw/zinc/79/17/52/569791752.db2.gz LLRXCGYQJGOUTJ-NZBXZTISSA-N 0 0 460.577 2.856 40 30 JFEBRN Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312187 569791791 /nfs/dbraw/zinc/79/17/91/569791791.db2.gz CTNUHVKTEKOSGN-MYSGOMSKSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318846 569793153 /nfs/dbraw/zinc/79/31/53/569793153.db2.gz YNJDVCCUPNAUJT-XXDZYSKCSA-N 0 0 476.576 2.557 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318317 569793164 /nfs/dbraw/zinc/79/31/64/569793164.db2.gz DUIHGPNBKBLRFP-XWFMMPOZSA-N 0 0 467.613 2.820 40 30 JFEBRN N#Cc1ccccc1COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1I ZINC000038200251 569800815 /nfs/dbraw/zinc/80/08/15/569800815.db2.gz FLFFCNYIMLCHMS-MRXNPFEDSA-N 0 0 471.258 2.918 40 30 JFEBRN CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000038611810 569805489 /nfs/dbraw/zinc/80/54/89/569805489.db2.gz BQEJAAIPKDQEPV-MXHGPKCJSA-N 0 0 466.521 2.949 40 30 world JFEBRN CC(=O)O[C@H]1O[C@@H](/C=N/N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O ZINC000038796952 569807944 /nfs/dbraw/zinc/80/79/44/569807944.db2.gz IKFPDKZTSBDVRM-GDFZQLKCSA-N 0 0 484.549 2.924 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000102010019 569809071 /nfs/dbraw/zinc/80/90/71/569809071.db2.gz DCINNQZENLZGPP-XTDINYQCSA-N 0 0 493.940 2.857 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000102963871 569830295 /nfs/dbraw/zinc/83/02/95/569830295.db2.gz XWVKKLFPFDUMDV-JVBZFUELSA-N 0 0 480.933 2.586 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C2C(=N\NS(=O)(=O)c3ccc(C)cc3)/[C@@H]3CC[C@H]/2C3)cc1 ZINC000104187039 569842603 /nfs/dbraw/zinc/84/26/03/569842603.db2.gz HRPPPVYBPHTHCE-CUMHGCSPSA-N 0 0 460.581 2.702 40 30 JFEBRN Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)OCO[C@H](C)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104254230 569844138 /nfs/dbraw/zinc/84/41/38/569844138.db2.gz DWIFLTQPSUTJNJ-DGQTTZFYSA-N 0 0 470.565 2.933 40 30 JFEBRN CC(C)Oc1c(I)cc(/C=N/NC(N)=S)cc1I ZINC000107787991 569857420 /nfs/dbraw/zinc/85/74/20/569857420.db2.gz MKEUGSRNWICARJ-PJQLUOCWSA-N 0 0 489.120 2.850 40 30 JFEBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC#N)C2=O)o1 ZINC000108211139 569859025 /nfs/dbraw/zinc/85/90/25/569859025.db2.gz DSQQDUUNSHTLSQ-ZROIWOOFSA-N 0 0 460.240 2.824 40 30 JFEBRN CC/N=C1\S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)N1CC ZINC000109826523 569860676 /nfs/dbraw/zinc/86/06/76/569860676.db2.gz SALFHSCTPYFITF-RDTAYAABSA-N 0 0 482.400 2.999 40 30 JFEBRN COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918567 569863356 /nfs/dbraw/zinc/86/33/56/569863356.db2.gz RKYPLHATGRPXGA-NUMCQPLQSA-N 0 0 488.625 2.818 40 30 JFEBRN COC(=O)[C@H]1C[C@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118934121 569864098 /nfs/dbraw/zinc/86/40/98/569864098.db2.gz RKYPLHATGRPXGA-CJYZZORASA-N 0 0 488.625 2.818 40 30 JFEBRN O=C(CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O ZINC000219026062 569883580 /nfs/dbraw/zinc/88/35/80/569883580.db2.gz MLMVUZTWJNGUEN-UHFFFAOYSA-N 0 0 496.516 2.556 40 30 JFEBRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(Cl)c1 ZINC000222836218 569892286 /nfs/dbraw/zinc/89/22/86/569892286.db2.gz PBHDLWHACMMJNY-UHFFFAOYSA-N 0 0 463.943 2.837 40 30 JFEBRN C=CCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000223184861 569902595 /nfs/dbraw/zinc/90/25/95/569902595.db2.gz KOFJWNGJDMPCSV-UHFFFAOYSA-N 0 0 487.585 2.918 40 30 JFEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O ZINC000224587390 569949618 /nfs/dbraw/zinc/94/96/18/569949618.db2.gz YDQOYVNZXBWTEX-UHFFFAOYSA-N 0 0 488.562 2.974 40 30 JFEBRN COC(=O)c1ccc(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)cc1 ZINC000408720945 570026681 /nfs/dbraw/zinc/02/66/81/570026681.db2.gz HHPCANCCODFRAJ-FBHDLOMBSA-N 0 0 468.271 2.595 40 30 JFEBRN Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000408721066 570026712 /nfs/dbraw/zinc/02/67/12/570026712.db2.gz JNUZIPGRDPTILR-UKWGHVSLSA-N 0 0 484.274 2.721 40 30 JFEBRN CC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408729709 570028801 /nfs/dbraw/zinc/02/88/01/570028801.db2.gz ILABJXZWOWSULU-WVWKGNOCSA-N 0 0 462.531 2.798 40 30 JFEBRN COc1cc([C@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408730498 570029019 /nfs/dbraw/zinc/02/90/19/570029019.db2.gz GWGIASYDHSPEOZ-HXUWFJFHSA-N 0 0 455.427 2.827 40 30 JFEBRN C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC ZINC000408764930 570037819 /nfs/dbraw/zinc/03/78/19/570037819.db2.gz AOAIXAQARKEZGO-LUDQZLGDSA-N 0 0 494.594 2.880 40 30 JFEBRN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1OS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000226862806 570039120 /nfs/dbraw/zinc/03/91/20/570039120.db2.gz KVZIXZXQGRVATL-UHFFFAOYSA-N 0 0 461.339 2.712 40 30 JFEBRN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCOS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000226862816 570039159 /nfs/dbraw/zinc/03/91/59/570039159.db2.gz DAYUZTHNRLMPKQ-UHFFFAOYSA-N 0 0 489.393 2.797 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000231616034 570046670 /nfs/dbraw/zinc/04/66/70/570046670.db2.gz AUDLUJRNQFXMSF-QOHMYULFSA-N 0 0 469.626 2.857 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C ZINC000245190590 570054711 /nfs/dbraw/zinc/05/47/11/570054711.db2.gz VOBDXTSTTMAKHK-FWVQFLOXSA-N 0 0 476.541 2.990 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C ZINC000245190591 570054713 /nfs/dbraw/zinc/05/47/13/570054713.db2.gz VOBDXTSTTMAKHK-SHXKMVAWSA-N 0 0 476.541 2.990 40 30 JFEBRN CCOC(=O)COc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC ZINC000408855893 570056552 /nfs/dbraw/zinc/05/65/52/570056552.db2.gz HVGLADZIJAQFKJ-UXJSVYLWSA-N 0 0 490.319 2.774 40 30 JFEBRN CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)cc2)o1 ZINC000408874729 570060707 /nfs/dbraw/zinc/06/07/07/570060707.db2.gz FXIPBEQUVPRWDC-XDHOZWIPSA-N 0 0 452.463 2.645 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)NC1=S ZINC000408902071 570069123 /nfs/dbraw/zinc/06/91/23/570069123.db2.gz FDQNIQYLEZXBJG-GZTJUZNOSA-N 0 0 453.476 2.995 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C(=O)NC1=S ZINC000408902704 570069483 /nfs/dbraw/zinc/06/94/83/570069483.db2.gz QEQJDMWZAQKKSC-GHRIWEEISA-N 0 0 451.504 2.525 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC=Cc1ccccc1 ZINC000408943708 570083188 /nfs/dbraw/zinc/08/31/88/570083188.db2.gz GAGUTGZMZQZUKI-DNRZUHBGSA-N 0 0 494.548 2.872 40 30 JFEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000409023827 570103780 /nfs/dbraw/zinc/10/37/80/570103780.db2.gz RFFWERPRARBNPW-UDWIEESQSA-N 0 0 493.516 2.815 40 30 JFEBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cccc(OC)c3OCC#N)sc2=N1 ZINC000409030725 570105761 /nfs/dbraw/zinc/10/57/61/570105761.db2.gz FKNKJYTVUHOJGY-GFCAVMEOSA-N 0 0 489.553 2.709 40 30 JFEBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(OCC#N)c(OC)c3)sc2=N1 ZINC000409031073 570105871 /nfs/dbraw/zinc/10/58/71/570105871.db2.gz GGZUVEYNMVNLID-FQWPPLDYSA-N 0 0 489.553 2.709 40 30 JFEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I ZINC000409044821 570108384 /nfs/dbraw/zinc/10/83/84/570108384.db2.gz DLNFDDFJOZYPQW-NTEUORMPSA-N 0 0 471.272 2.903 40 30 JFEBRN C=CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I ZINC000409050033 570109661 /nfs/dbraw/zinc/10/96/61/570109661.db2.gz ZOFXSTXNZBWZSH-UXBLZVDNSA-N 0 0 496.042 2.641 40 30 JFEBRN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O ZINC000409186195 570160763 /nfs/dbraw/zinc/16/07/63/570160763.db2.gz YPTRKOVCUOEELP-LICLKQGHSA-N 0 0 450.900 2.762 40 30 JFEBRN COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409283733 570191930 /nfs/dbraw/zinc/19/19/30/570191930.db2.gz SUCOWRQJLFTRIP-UHFFFAOYSA-N 0 0 473.327 2.967 40 30 JFEBRN COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409285117 570192230 /nfs/dbraw/zinc/19/22/30/570192230.db2.gz SUHQVLMTXYQVQX-UHFFFAOYSA-N 0 0 460.284 2.910 40 30 JFEBRN C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C ZINC000031160255 291478723 /nfs/dbraw/zinc/47/87/23/291478723.db2.gz NETXGRNQKFELFY-JTUYPFQTSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000003207183 194239156 /nfs/dbraw/zinc/23/91/56/194239156.db2.gz OVSBAFVCQFKIIW-UHFFFAOYSA-N 0 0 467.985 2.644 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004764080 194396631 /nfs/dbraw/zinc/39/66/31/194396631.db2.gz HUTWLTKAGAWUQW-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1 ZINC000006242488 194421737 /nfs/dbraw/zinc/42/17/37/194421737.db2.gz MVIVSSRJEHMYDN-VANJFMAXSA-N 0 0 478.526 2.570 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000096306620 130057298 /nfs/dbraw/zinc/05/72/98/130057298.db2.gz LOTVOSMVJDSEBJ-DHRITJCHSA-N 0 0 466.929 2.980 40 30 JFEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000006227835 518333938 /nfs/dbraw/zinc/33/39/38/518333938.db2.gz WIOIZGVDAZBNQS-GOOXQAOHSA-N 0 0 488.565 2.819 40 30 JFEBRN c1ccc(COc2cccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1 ZINC000033395588 518380585 /nfs/dbraw/zinc/38/05/85/518380585.db2.gz OEVWGUGKGAOLAU-ITYLOYPMSA-N 0 0 475.553 2.570 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506452 518823483 /nfs/dbraw/zinc/82/34/83/518823483.db2.gz BLVRIXUZYDTCGT-BXXOHGBZSA-N 0 0 493.529 2.832 40 30 JFEBRN C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000020367884 519182023 /nfs/dbraw/zinc/18/20/23/519182023.db2.gz ISAFWSZJKWJQGD-UHFFFAOYSA-N 0 0 462.535 2.999 40 30 JFEBRN C=CCn1c(Cc2ccccc2)nnc1[S@](=O)CC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000035683092 519193986 /nfs/dbraw/zinc/19/39/86/519193986.db2.gz JIPKZWXBSHQQEN-YTTGMZPUSA-N 0 0 452.536 2.963 40 30 JFEBRN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I ZINC000016741196 519447258 /nfs/dbraw/zinc/44/72/58/519447258.db2.gz WWJGCCPJDJQQBS-TWWIOWFMSA-N 0 0 464.350 2.549 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000035877238 520499585 /nfs/dbraw/zinc/49/95/85/520499585.db2.gz JZPWITJZINYWPP-RDBACFOTSA-N 0 0 459.495 2.586 40 30 JFEBRN CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O ZINC000020175779 520780495 /nfs/dbraw/zinc/78/04/95/520780495.db2.gz CTBVQIHJBOGZKB-NQZBTDCJSA-N 0 0 473.522 2.594 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501567 523886815 /nfs/dbraw/zinc/88/68/15/523886815.db2.gz CIXRFWAJSQJBAU-ZOSYWJFYSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1OC ZINC000032504679 523886925 /nfs/dbraw/zinc/88/69/25/523886925.db2.gz KULAMLLUSLJQKM-JITNXMJGSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1OC ZINC000032502890 523887178 /nfs/dbraw/zinc/88/71/78/523887178.db2.gz MXRRYTXLADCBKS-JITNXMJGSA-N 0 0 464.540 2.687 40 30 JFEBRN COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466472 523908873 /nfs/dbraw/zinc/90/88/73/523908873.db2.gz UIZQZFUTXNTGSP-NFIYDPBHSA-N 0 0 455.599 2.879 40 30 biogenic,in-vitro JFEBRN CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000003993799 523927403 /nfs/dbraw/zinc/92/74/03/523927403.db2.gz FIVYCSWOCXEWSE-UHFFFAOYSA-N 0 0 466.611 2.634 40 30 in-vivo JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1 ZINC000004763374 523944443 /nfs/dbraw/zinc/94/44/43/523944443.db2.gz PJNZPOURSDCNPX-ZFGLAFRWSA-N 0 0 487.549 2.982 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1 ZINC000004765249 523944663 /nfs/dbraw/zinc/94/46/63/523944663.db2.gz WARRYKJXSVMSHX-JEWAVWJGSA-N 0 0 487.549 2.982 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000032507012 524382234 /nfs/dbraw/zinc/38/22/34/524382234.db2.gz HRDDXDXNRGQLST-MVYQIASVSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 ZINC000001637198 524450090 /nfs/dbraw/zinc/45/00/90/524450090.db2.gz DCCBULCOUKXNKQ-NJQDTXFHSA-N 0 0 481.530 2.882 40 30 JFEBRN COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 ZINC000008665126 524450449 /nfs/dbraw/zinc/45/04/49/524450449.db2.gz DCCBULCOUKXNKQ-RSDPMNNKSA-N 0 0 481.530 2.882 40 30 JFEBRN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009465314 526095283 /nfs/dbraw/zinc/09/52/83/526095283.db2.gz PAKHDDGPYGBIRT-BUVRLJJBSA-N 0 0 468.583 2.968 40 30 JFEBRN N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000004092610 526458216 /nfs/dbraw/zinc/45/82/16/526458216.db2.gz DJJPOGRAVWZILB-UHFFFAOYSA-N 0 0 462.597 2.751 40 30 JFEBRN N#C[C@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000025574718 526504269 /nfs/dbraw/zinc/50/42/69/526504269.db2.gz RLXHAGQSCGFSBO-KDURUIRLSA-N 0 0 485.327 2.669 40 30 JFEBRN N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000005413660 526602319 /nfs/dbraw/zinc/60/23/19/526602319.db2.gz YROGXXPQJGOTPJ-FUHWJXTLSA-N 0 0 480.571 2.842 40 30 biogenic,in-vitro JFEBRN O=C(CN1C(=O)c2ccccc2C1=O)N1C(=O)CS/C1=N\c1ccc(Br)cc1 ZINC000016524337 526718163 /nfs/dbraw/zinc/71/81/63/526718163.db2.gz BEMNNYDIKHNRGU-VZCXRCSSSA-N 0 0 458.293 2.835 40 30 JFEBRN CC(=O)O[C@H]1O[C@@H](/C=N\N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O ZINC000005371370 554489331 /nfs/dbraw/zinc/48/93/31/554489331.db2.gz IKFPDKZTSBDVRM-ZJGGTMKMSA-N 0 0 484.549 2.924 40 30 JFEBRN C=CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC ZINC000005541924 554491940 /nfs/dbraw/zinc/49/19/40/554491940.db2.gz FKUGPXAADQCKAD-HZLPDVBGSA-N 0 0 468.502 2.783 40 30 JFEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000006488738 554545943 /nfs/dbraw/zinc/54/59/43/554545943.db2.gz VPYOWABNKGYNIK-GOOXQAOHSA-N 0 0 488.565 2.819 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000015609193 555918709 /nfs/dbraw/zinc/91/87/09/555918709.db2.gz IDLINWLFEIPTPK-UHFFFAOYSA-N 0 0 463.943 2.529 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 ZINC000012551616 556033559 /nfs/dbraw/zinc/03/35/59/556033559.db2.gz FPIVUMUGARKCLA-FOKLQQMPSA-N 0 0 483.326 2.689 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)/[C@H]3CC[C@@H]/2C3)cc1 ZINC000018045527 556279853 /nfs/dbraw/zinc/27/98/53/556279853.db2.gz HRPPPVYBPHTHCE-PYEYKMJVSA-N 0 0 460.581 2.702 40 30 JFEBRN CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013085099 556282847 /nfs/dbraw/zinc/28/28/47/556282847.db2.gz HFWMSTAMIAOPFZ-QFIPXVFZSA-N 0 0 451.502 2.557 40 30 JFEBRN C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C ZINC000031160259 556393092 /nfs/dbraw/zinc/39/30/92/556393092.db2.gz NETXGRNQKFELFY-RXDLIWCKSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN CCOc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N/C(C)=O)N2C)cc1 ZINC000031852942 556409109 /nfs/dbraw/zinc/40/91/09/556409109.db2.gz PBXATZZYLXNIRR-VVWMHRBGSA-N 0 0 459.458 2.789 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000032501591 556436970 /nfs/dbraw/zinc/43/69/70/556436970.db2.gz IZVXHFIBZOEZFM-ZOSJIXFGSA-N 0 0 462.568 2.717 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032504090 556438588 /nfs/dbraw/zinc/43/85/88/556438588.db2.gz MNXLYKPHVBMONM-IFLRXUOCSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1OC ZINC000032504676 556438970 /nfs/dbraw/zinc/43/89/70/556438970.db2.gz KULAMLLUSLJQKM-FCKOFNPBSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505539 556439402 /nfs/dbraw/zinc/43/94/02/556439402.db2.gz PMWSRDRJZCYUPR-QVYPKILJSA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505544 556439448 /nfs/dbraw/zinc/43/94/48/556439448.db2.gz PMWSRDRJZCYUPR-OLRZEJHZSA-N 0 0 452.504 2.818 40 30 JFEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506553 556440260 /nfs/dbraw/zinc/44/02/60/556440260.db2.gz GSLURDASGIFKKC-VFOHXJFKSA-N 0 0 476.420 2.972 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000032507014 556440600 /nfs/dbraw/zinc/44/06/00/556440600.db2.gz HODBBEFBMDXARC-NSARFRHESA-N 0 0 460.577 2.856 40 30 JFEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507797 556442516 /nfs/dbraw/zinc/44/25/16/556442516.db2.gz VTVMPCPJTLEFKP-ZZLOOYEUSA-N 0 0 458.561 2.645 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635333 556457199 /nfs/dbraw/zinc/45/71/99/556457199.db2.gz GIRYVIYAQPIGKW-KJSDEICGSA-N 0 0 491.994 2.995 40 30 JFEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639593 556458531 /nfs/dbraw/zinc/45/85/31/556458531.db2.gz BDWDZSBWQAAXTG-KRGDBVFUSA-N 0 0 478.377 2.939 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000032639540 556458580 /nfs/dbraw/zinc/45/85/80/556458580.db2.gz NHRGZGSXVBUXNX-SQMCUVOGSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000253534193 560039917 /nfs/dbraw/zinc/03/99/17/560039917.db2.gz KQBCIGPPRFLKLS-AJMNGRNPSA-N 0 0 478.670 2.985 40 30 biogenic,in-vitro JFEBRN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(I)c1OC ZINC000008721806 569598696 /nfs/dbraw/zinc/59/86/96/569598696.db2.gz ROZDEKYFYBLPDL-XBCPNKJWSA-N 0 0 466.275 2.840 40 30 JFEBRN NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2Cl)CC1 ZINC000059488655 569605537 /nfs/dbraw/zinc/60/55/37/569605537.db2.gz MRHUONDHYTWJDZ-WSDLNYQXSA-N 0 0 465.919 2.580 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033684336 569630726 /nfs/dbraw/zinc/63/07/26/569630726.db2.gz UQKXDHPKFZHFNF-LJQANCHMSA-N 0 0 497.577 2.676 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000033782075 569634613 /nfs/dbraw/zinc/63/46/13/569634613.db2.gz AFIOBPIOKYHVCJ-YIILKADPSA-N 0 0 471.506 2.608 40 30 JFEBRN CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(OCC#N)cc6)=NO[C@H]45)[C@@H]3C2=O)cc1 ZINC000033821768 569635552 /nfs/dbraw/zinc/63/55/52/569635552.db2.gz CYYRCAGFNPTTNN-JNRMQSIKSA-N 0 0 485.496 2.940 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000034890813 569669293 /nfs/dbraw/zinc/66/92/93/569669293.db2.gz JHRCSJWUHKBWAW-FQEVSTJZSA-N 0 0 497.577 2.676 40 30 JFEBRN COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000035361431 569682083 /nfs/dbraw/zinc/68/20/83/569682083.db2.gz RKYPLHATGRPXGA-KDUKNZPCSA-N 0 0 488.625 2.818 40 30 JFEBRN CCOc1cc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC ZINC000100937356 569776716 /nfs/dbraw/zinc/77/67/16/569776716.db2.gz ISPRVHSRODVEHE-SCEFNNRXSA-N 0 0 477.402 2.868 40 30 JFEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973144 569778215 /nfs/dbraw/zinc/77/82/15/569778215.db2.gz MBUVPTUCGXRVFP-AOMYARPXSA-N 0 0 453.567 2.794 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101300215 569790239 /nfs/dbraw/zinc/79/02/39/569790239.db2.gz FGGDHHWEZWUSLZ-NSARFRHESA-N 0 0 459.593 2.605 40 30 JFEBRN Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302117 569790555 /nfs/dbraw/zinc/79/05/55/569790555.db2.gz MFVSXGYNQYQKLY-ZKACAFABSA-N 0 0 467.613 2.507 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302760 569790619 /nfs/dbraw/zinc/79/06/19/569790619.db2.gz LXBCICJKDJHDRC-HDLZPDMHSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302625 569790642 /nfs/dbraw/zinc/79/06/42/569790642.db2.gz VUWPFOZGVPAGCW-QPBJCBRQSA-N 0 0 474.604 2.586 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302772 569790646 /nfs/dbraw/zinc/79/06/46/569790646.db2.gz LXBCICJKDJHDRC-ZOSYWJFYSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302763 569790651 /nfs/dbraw/zinc/79/06/51/569790651.db2.gz LXBCICJKDJHDRC-WHFQQUSYSA-N 0 0 462.568 2.717 40 30 JFEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101303587 569790739 /nfs/dbraw/zinc/79/07/39/569790739.db2.gz ABDQLHXRZDLYPM-MYKXQOSBSA-N 0 0 474.004 2.775 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309263 569791178 /nfs/dbraw/zinc/79/11/78/569791178.db2.gz IGIMOKJMONIXJS-GOQWEPIVSA-N 0 0 460.577 2.938 40 30 JFEBRN CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309289 569791246 /nfs/dbraw/zinc/79/12/46/569791246.db2.gz IKQOOPCTBTUNFI-XWFMMPOZSA-N 0 0 483.612 2.602 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309266 569791253 /nfs/dbraw/zinc/79/12/53/569791253.db2.gz IGIMOKJMONIXJS-MVYQIASVSA-N 0 0 460.577 2.938 40 30 JFEBRN Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101312190 569791815 /nfs/dbraw/zinc/79/18/15/569791815.db2.gz CTNUHVKTEKOSGN-XNONZUHUSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312782 569791841 /nfs/dbraw/zinc/79/18/41/569791841.db2.gz WPCRVHKMWPJINL-ZBMNEDONSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1cccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313697 569792407 /nfs/dbraw/zinc/79/24/07/569792407.db2.gz UCHVAZXQNTWNDG-NZBXZTISSA-N 0 0 476.576 2.557 40 30 JFEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315470 569792609 /nfs/dbraw/zinc/79/26/09/569792609.db2.gz BDAMGRQRYNZXAH-YGPMHPCDSA-N 0 0 450.532 2.847 40 30 JFEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316457 569792684 /nfs/dbraw/zinc/79/26/84/569792684.db2.gz ROVMBIYMEODJLI-JETITXFFSA-N 0 0 450.582 2.983 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318550 569793119 /nfs/dbraw/zinc/79/31/19/569793119.db2.gz HNJPVCDIHVJEPU-MVYQIASVSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318556 569793145 /nfs/dbraw/zinc/79/31/45/569793145.db2.gz WZYCNFVYDKNGLZ-CVGGIDTCSA-N 0 0 490.603 2.552 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318560 569793195 /nfs/dbraw/zinc/79/31/95/569793195.db2.gz WZYCNFVYDKNGLZ-KSWXUPCASA-N 0 0 490.603 2.552 40 30 JFEBRN CC(=O)O[C@H]1O[C@@H](/C=N/N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O ZINC000038796954 569807847 /nfs/dbraw/zinc/80/78/47/569807847.db2.gz IKFPDKZTSBDVRM-XEUMKXTMSA-N 0 0 484.549 2.924 40 30 JFEBRN N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccncc2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000102963033 569830257 /nfs/dbraw/zinc/83/02/57/569830257.db2.gz DWQIFMGNDOHVCW-OSBXNBPOSA-N 0 0 484.503 2.828 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000102963852 569830304 /nfs/dbraw/zinc/83/03/04/569830304.db2.gz HSPBEHBAMYGOAL-QWXGMBFCSA-N 0 0 467.497 2.626 40 30 JFEBRN CNC(=S)N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000041077974 569835902 /nfs/dbraw/zinc/83/59/02/569835902.db2.gz KIUOGVIZRDHGNK-KEBDBYFISA-N 0 0 472.386 2.962 40 30 JFEBRN COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918566 569863373 /nfs/dbraw/zinc/86/33/73/569863373.db2.gz RKYPLHATGRPXGA-KTYUWJFQSA-N 0 0 488.625 2.818 40 30 JFEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC ZINC000214643080 569876815 /nfs/dbraw/zinc/87/68/15/569876815.db2.gz OEFCTAADYHAGKS-LFIBNONCSA-N 0 0 497.367 2.918 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222944572 569895117 /nfs/dbraw/zinc/89/51/17/569895117.db2.gz ICOYSEVMFVUINM-IBGZPJMESA-N 0 0 487.622 2.646 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 ZINC000224838117 569959798 /nfs/dbraw/zinc/95/97/98/569959798.db2.gz QTTWOHPIKVVQKF-LLVKDONJSA-N 0 0 457.559 2.826 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000224956542 569964983 /nfs/dbraw/zinc/96/49/83/569964983.db2.gz QFZDTGHOTZJQTE-LBPRGKRZSA-N 0 0 487.585 2.916 40 30 JFEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 ZINC000408766578 570038099 /nfs/dbraw/zinc/03/80/99/570038099.db2.gz CZZPNJATMGGDBO-LUDQZLGDSA-N 0 0 464.568 2.872 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1 ZINC000408815736 570050453 /nfs/dbraw/zinc/05/04/53/570050453.db2.gz RXJCECUJIQEQRS-MNJKBJKMSA-N 0 0 459.527 2.701 40 30 JFEBRN CCOC(=O)COc1c(I)cc(C=NN2C(=S)N=NC2C)cc1OCC ZINC000408853472 570056016 /nfs/dbraw/zinc/05/60/16/570056016.db2.gz UECYPNNLOVNVOW-QGMBQPNBSA-N 0 0 490.323 2.703 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245229560 570056082 /nfs/dbraw/zinc/05/60/82/570056082.db2.gz AUDLUJRNQFXMSF-XXLSKFMISA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)NC1=S ZINC000408901772 570068773 /nfs/dbraw/zinc/06/87/73/570068773.db2.gz BYOJFSWTIDBEOU-GZTJUZNOSA-N 0 0 453.476 2.995 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C(=O)NC1=S ZINC000408903299 570069797 /nfs/dbraw/zinc/06/97/97/570069797.db2.gz XBFLWVHZJAKXJZ-MDWZMJQESA-N 0 0 497.367 2.602 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC=Cc1ccccc1 ZINC000408943711 570083168 /nfs/dbraw/zinc/08/31/68/570083168.db2.gz GAGUTGZMZQZUKI-DQIFFQDASA-N 0 0 494.548 2.872 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408986220 570092384 /nfs/dbraw/zinc/09/23/84/570092384.db2.gz OTNIXYQRRLBYFI-FQWPPLDYSA-N 0 0 489.553 2.709 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C ZINC000254836735 570106272 /nfs/dbraw/zinc/10/62/72/570106272.db2.gz WJOHZNCJWYWUJD-LLZMMOIESA-N 0 0 494.531 2.938 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000254836733 570106291 /nfs/dbraw/zinc/10/62/91/570106291.db2.gz WJOHZNCJWYWUJD-ACQJKPSFSA-N 0 0 494.531 2.938 40 30 JFEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC ZINC000409061464 570114424 /nfs/dbraw/zinc/11/44/24/570114424.db2.gz XKNPDJUWTRVIRV-UYRXBGFRSA-N 0 0 466.515 2.863 40 30 JFEBRN COC(=O)COc1c(I)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC ZINC000409105245 570129919 /nfs/dbraw/zinc/12/99/19/570129919.db2.gz KDOQKVKWWOIAGL-UFWORHAWSA-N 0 0 486.222 2.601 40 30 JFEBRN C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC ZINC000409134264 570141507 /nfs/dbraw/zinc/14/15/07/570141507.db2.gz OLPRBVCFIOPGNH-HMMYKYKNSA-N 0 0 470.547 2.721 40 30 JFEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC ZINC000409248850 570185206 /nfs/dbraw/zinc/18/52/06/570185206.db2.gz RRGTYPGJPZYEMT-GZTJUZNOSA-N 0 0 469.881 2.901 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1 ZINC000409284439 570192186 /nfs/dbraw/zinc/19/21/86/570192186.db2.gz LJNDVNAOIOGZEH-UHFFFAOYSA-N 0 0 494.143 2.976 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O ZINC000409290087 570193771 /nfs/dbraw/zinc/19/37/71/570193771.db2.gz QROFJBNITRMZSV-UHFFFAOYSA-N 0 0 494.689 2.775 40 30 JFEBRN COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O ZINC000409291614 570194127 /nfs/dbraw/zinc/19/41/27/570194127.db2.gz DFXUPSZQFXJROM-UHFFFAOYSA-N 0 0 479.718 2.876 40 30 JFEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O ZINC000409316759 570200425 /nfs/dbraw/zinc/20/04/25/570200425.db2.gz MGAODDMIPBHIRF-UHFFFAOYSA-N 0 0 488.298 2.766 40 30 JFEBRN CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004761721 194396046 /nfs/dbraw/zinc/39/60/46/194396046.db2.gz GJHONMYJTILUHR-JBYOLUDKSA-N 0 0 457.523 2.888 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000004767008 194397810 /nfs/dbraw/zinc/39/78/10/194397810.db2.gz FMUVUXYZCIMLHG-GMVOTWDCSA-N 0 0 472.494 2.706 40 30 JFEBRN COC(=O)COc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC ZINC000020763116 195218826 /nfs/dbraw/zinc/21/88/26/195218826.db2.gz AJMGQEPDLKHUMN-UFFVCSGVSA-N 0 0 484.290 2.984 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639194 518825021 /nfs/dbraw/zinc/82/50/21/518825021.db2.gz AXIYJOXCFNDCQQ-YBZSAHNDSA-N 0 0 491.994 2.995 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000032634215 518826067 /nfs/dbraw/zinc/82/60/67/518826067.db2.gz XPQZJCRCHFAGOV-MYKXQOSBSA-N 0 0 474.004 2.856 40 30 JFEBRN C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S ZINC000009260169 518833901 /nfs/dbraw/zinc/83/39/01/518833901.db2.gz SNCKXFZFJUCIEF-AQTBWJFISA-N 0 0 465.531 2.834 40 30 JFEBRN C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000000627836 518877493 /nfs/dbraw/zinc/87/74/93/518877493.db2.gz AWIYPVHPQAAOKG-HOGKFDNTSA-N 0 0 485.565 2.701 40 30 JFEBRN C=CCn1c(Cc2ccccc2)nnc1[S@@](=O)CC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000035683091 519194440 /nfs/dbraw/zinc/19/44/40/519194440.db2.gz JIPKZWXBSHQQEN-JGCGQSQUSA-N 0 0 452.536 2.963 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604145 519213997 /nfs/dbraw/zinc/21/39/97/519213997.db2.gz UEDZCYMHZZBLEY-UHFFFAOYSA-N 0 0 453.524 2.978 40 30 JFEBRN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I ZINC000016741197 519447718 /nfs/dbraw/zinc/44/77/18/519447718.db2.gz WWJGCCPJDJQQBS-OVJMFRMASA-N 0 0 464.350 2.549 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000033834382 519973731 /nfs/dbraw/zinc/97/37/31/519973731.db2.gz VCMCLBGSHOFJHZ-YIILKADPSA-N 0 0 473.522 2.594 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000035898354 520255472 /nfs/dbraw/zinc/25/54/72/520255472.db2.gz PTGJRCWJYMIUCT-RFVSGWPVSA-N 0 0 457.523 2.975 40 30 JFEBRN CCCOc1c(Br)cc(/C=N/NC(=S)NCCCN2CCOCC2)cc1OC ZINC000021274223 520291035 /nfs/dbraw/zinc/29/10/35/520291035.db2.gz WMPPCONZFZJMQE-HYARGMPZSA-N 0 0 473.437 2.767 40 30 JFEBRN COc1cc(/C=N\N2CCN(/N=C\c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000005125336 522005703 /nfs/dbraw/zinc/00/57/03/522005703.db2.gz KHGLMVRNOLYYRL-YXHOTNNGSA-N 0 0 472.542 2.724 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(OC)ccc2OC)cc1 ZINC000032504104 523886690 /nfs/dbraw/zinc/88/66/90/523886690.db2.gz RHOLUWCZLOIDFJ-GOQWEPIVSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000032504742 523887110 /nfs/dbraw/zinc/88/71/10/523887110.db2.gz UEOMPKBNBWJUSF-ZZLOOYEUSA-N 0 0 460.577 2.544 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1 ZINC000004765265 523944460 /nfs/dbraw/zinc/94/44/60/523944460.db2.gz WARRYKJXSVMSHX-ZFGLAFRWSA-N 0 0 487.549 2.982 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020562021 523970221 /nfs/dbraw/zinc/97/02/21/523970221.db2.gz PAZGABQQAFMYLM-JBZDTAIVSA-N 0 0 473.522 2.506 40 30 JFEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000009557243 524978153 /nfs/dbraw/zinc/97/81/53/524978153.db2.gz CCRFDBPSCOXETI-PMOSDDBASA-N 0 0 474.513 2.898 40 30 JFEBRN O=C(CN1C(=O)SC(=CC2=CO[C@@H]3C=CCC=C3C2=O)C1=O)N1CCN(c2ccccc2)CC1 ZINC000015018543 526714947 /nfs/dbraw/zinc/71/49/47/526714947.db2.gz SMVDVPUQMYLKDL-QOFMVDTBSA-N 0 0 477.542 2.509 40 30 JFEBRN CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 ZINC000001699855 553983653 /nfs/dbraw/zinc/98/36/53/553983653.db2.gz GVFFJRUJPVCVQQ-SEVLPDGMSA-N 0 0 470.565 2.933 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@H](C)O1 ZINC000005810388 554494486 /nfs/dbraw/zinc/49/44/86/554494486.db2.gz UPVTZWFGRUWONI-JGNHQEBTSA-N 0 0 451.453 2.676 40 30 JFEBRN CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(I)c1OC(C)=O ZINC000013914422 555646416 /nfs/dbraw/zinc/64/64/16/555646416.db2.gz MOLJVWKCNRYBQD-QPEQYQDCSA-N 0 0 474.276 2.722 40 30 JFEBRN Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1 ZINC000020143424 555663892 /nfs/dbraw/zinc/66/38/92/555663892.db2.gz DXCXCALBJCVYME-UHFFFAOYSA-N 0 0 450.520 2.697 40 30 aggregator JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000020169182 555680110 /nfs/dbraw/zinc/68/01/10/555680110.db2.gz UFCZJOQOUMPATA-PRPYNDMISA-N 0 0 487.549 2.897 40 30 JFEBRN COC(=O)c1sc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C ZINC000022747496 555951738 /nfs/dbraw/zinc/95/17/38/555951738.db2.gz GAVBVQXHDCHSEK-UHFFFAOYSA-N 0 0 489.535 2.586 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C ZINC000012551602 556033627 /nfs/dbraw/zinc/03/36/27/556033627.db2.gz KOBRRPCUQXGVBG-SSDVNMTOSA-N 0 0 477.363 2.697 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000012558773 556048967 /nfs/dbraw/zinc/04/89/67/556048967.db2.gz CSVZRRHJZWNPQN-AUEPDCJTSA-N 0 0 471.290 2.819 40 30 JFEBRN CCOC(=O)C(=NNc1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1 ZINC000012562184 556056166 /nfs/dbraw/zinc/05/61/66/556056166.db2.gz MIXDUAAYEDMBHL-UQQQWYQISA-N 0 0 463.475 2.721 40 30 JFEBRN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000026712483 556259904 /nfs/dbraw/zinc/25/99/04/556259904.db2.gz UALAWPNOSOBPRY-ZMFRSBBQSA-N 0 0 452.902 2.970 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501474 556437122 /nfs/dbraw/zinc/43/71/22/556437122.db2.gz JPGVURIFFISNDN-DGACYOFESA-N 0 0 458.605 2.886 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1OC ZINC000032502889 556437370 /nfs/dbraw/zinc/43/73/70/556437370.db2.gz MXRRYTXLADCBKS-PTOKGBLOSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1OC ZINC000032502892 556437402 /nfs/dbraw/zinc/43/74/02/556437402.db2.gz MXRRYTXLADCBKS-JFHYSVCESA-N 0 0 464.540 2.687 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507782 556442437 /nfs/dbraw/zinc/44/24/37/556442437.db2.gz FAWLKHRZHOUWQW-PTOKGBLOSA-N 0 0 478.979 2.908 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507780 556442462 /nfs/dbraw/zinc/44/24/62/556442462.db2.gz FAWLKHRZHOUWQW-FCKOFNPBSA-N 0 0 478.979 2.908 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639192 556457783 /nfs/dbraw/zinc/45/77/83/556457783.db2.gz AXIYJOXCFNDCQQ-DNRSRTTPSA-N 0 0 491.994 2.995 40 30 JFEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639558 556458537 /nfs/dbraw/zinc/45/85/37/556458537.db2.gz VVEDNRPZTZQMGU-INGRWJPNSA-N 0 0 478.377 2.939 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032639621 556458857 /nfs/dbraw/zinc/45/88/57/556458857.db2.gz HMUVNSOUVCMUKA-GREVDYEHSA-N 0 0 480.951 2.749 40 30 JFEBRN C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@@H]3[C@@]2(C)[C@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C ZINC000247930162 560036567 /nfs/dbraw/zinc/03/65/67/560036567.db2.gz CFNGSKADTXWJDG-ISGKGPMHSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN C=C1C[C@@H]2[C@@](C)([C@H](OC(C)=O)C[C@H]3[C@]2(C)[C@@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C ZINC000035270720 560086868 /nfs/dbraw/zinc/08/68/68/560086868.db2.gz CFNGSKADTXWJDG-PGGNUZPRSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OCC)c(Br)c1 ZINC000035145275 569675811 /nfs/dbraw/zinc/67/58/11/569675811.db2.gz JKRKDFHPNNQWJB-CNHKJKLMSA-N 0 0 467.183 2.971 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101299890 569790282 /nfs/dbraw/zinc/79/02/82/569790282.db2.gz RDHOJVPMNXJAEE-ANUZPMASSA-N 0 0 459.593 2.605 40 30 JFEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301575 569790326 /nfs/dbraw/zinc/79/03/26/569790326.db2.gz CVMDJEQBEKJCOE-LYZRNWSOSA-N 0 0 496.655 2.659 40 30 JFEBRN CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302555 569790513 /nfs/dbraw/zinc/79/05/13/569790513.db2.gz YKHFQGARLMIDKF-JLBSRVSVSA-N 0 0 467.613 2.936 40 30 JFEBRN Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302114 569790539 /nfs/dbraw/zinc/79/05/39/569790539.db2.gz MFVSXGYNQYQKLY-XWFMMPOZSA-N 0 0 467.613 2.507 40 30 JFEBRN COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302777 569790637 /nfs/dbraw/zinc/79/06/37/569790637.db2.gz CEKQOPNNZVISNZ-KDAGDKNYSA-N 0 0 458.605 2.968 40 30 JFEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303590 569790720 /nfs/dbraw/zinc/79/07/20/569790720.db2.gz ABDQLHXRZDLYPM-NUQINZOXSA-N 0 0 474.004 2.775 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304535 569790841 /nfs/dbraw/zinc/79/08/41/569790841.db2.gz AUPUUSNLOZXNEK-DGJSXLQFSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1OC ZINC000101307152 569790956 /nfs/dbraw/zinc/79/09/56/569790956.db2.gz CKSGSGPMIWHVKL-LSKMWDRESA-N 0 0 476.576 2.557 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101308979 569791165 /nfs/dbraw/zinc/79/11/65/569791165.db2.gz ZVOPLZCMMKSODJ-ANUZPMASSA-N 0 0 460.577 2.938 40 30 JFEBRN CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309288 569791226 /nfs/dbraw/zinc/79/12/26/569791226.db2.gz IKQOOPCTBTUNFI-JLBSRVSVSA-N 0 0 483.612 2.602 40 30 JFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309478 569791243 /nfs/dbraw/zinc/79/12/43/569791243.db2.gz VCLCHWPZFBBRJP-LHUFXSHWSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309476 569791249 /nfs/dbraw/zinc/79/12/49/569791249.db2.gz VCLCHWPZFBBRJP-XWFMMPOZSA-N 0 0 467.613 2.820 40 30 JFEBRN CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310579 569791455 /nfs/dbraw/zinc/79/14/55/569791455.db2.gz LUBVNBJRDHZGBA-TWAXNNGESA-N 0 0 497.639 2.992 40 30 JFEBRN CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310578 569791520 /nfs/dbraw/zinc/79/15/20/569791520.db2.gz LUBVNBJRDHZGBA-LYZRNWSOSA-N 0 0 497.639 2.992 40 30 JFEBRN CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310577 569791523 /nfs/dbraw/zinc/79/15/23/569791523.db2.gz LUBVNBJRDHZGBA-IGQVJXEMSA-N 0 0 497.639 2.992 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312711 569791805 /nfs/dbraw/zinc/79/18/05/569791805.db2.gz SABSITNMEZBXFG-PPFPCCQSSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1OC ZINC000101314806 569792526 /nfs/dbraw/zinc/79/25/26/569792526.db2.gz LYJINTQEEHDSCV-QSXARVNPSA-N 0 0 478.567 2.995 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314840 569792644 /nfs/dbraw/zinc/79/26/44/569792644.db2.gz WQCANZBHAPGNCV-QWCNIOESSA-N 0 0 471.576 2.650 40 30 JFEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316453 569792733 /nfs/dbraw/zinc/79/27/33/569792733.db2.gz ROVMBIYMEODJLI-AQJJMAKXSA-N 0 0 450.582 2.983 40 30 JFEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316745 569792819 /nfs/dbraw/zinc/79/28/19/569792819.db2.gz YESBBYZHLSDHMS-XWFMMPOZSA-N 0 0 467.613 2.936 40 30 JFEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317221 569792971 /nfs/dbraw/zinc/79/29/71/569792971.db2.gz ROVXNKUFXIBVFZ-BDOMAPNXSA-N 0 0 481.640 2.938 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318841 569793131 /nfs/dbraw/zinc/79/31/31/569793131.db2.gz YNJDVCCUPNAUJT-NZBXZTISSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318566 569793162 /nfs/dbraw/zinc/79/31/62/569793162.db2.gz WZYCNFVYDKNGLZ-LCQAGCGISA-N 0 0 490.603 2.552 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318545 569793174 /nfs/dbraw/zinc/79/31/74/569793174.db2.gz HNJPVCDIHVJEPU-GOQWEPIVSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318848 569793261 /nfs/dbraw/zinc/79/32/61/569793261.db2.gz YNJDVCCUPNAUJT-ZZLOOYEUSA-N 0 0 476.576 2.557 40 30 JFEBRN C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[nH]c(=O)c32)cc1 ZINC000038828194 569808058 /nfs/dbraw/zinc/80/80/58/569808058.db2.gz PGAFSRCZWBQTTC-GOSISDBHSA-N 0 0 479.537 2.647 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000102009531 569808922 /nfs/dbraw/zinc/80/89/22/569808922.db2.gz RQIGHGYBKMDHIW-YIILKADPSA-N 0 0 473.522 2.506 40 30 JFEBRN COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)c1ccccc1 ZINC000102963146 569830305 /nfs/dbraw/zinc/83/03/05/569830305.db2.gz QDGIDEOENZOXGP-DRQBTYKPSA-N 0 0 456.470 2.544 40 30 JFEBRN C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC ZINC000107982058 569858145 /nfs/dbraw/zinc/85/81/45/569858145.db2.gz MSUVBUIRDZTELX-DHDCSXOGSA-N 0 0 489.278 2.942 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222714683 569889362 /nfs/dbraw/zinc/88/93/62/569889362.db2.gz QGHMJHRYJPEJFL-LJQANCHMSA-N 0 0 457.596 2.637 40 30 JFEBRN C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 ZINC000223233526 569904388 /nfs/dbraw/zinc/90/43/88/569904388.db2.gz FPBVBGUOCPAOFD-UHFFFAOYSA-N 0 0 460.552 2.852 40 30 JFEBRN C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 ZINC000223780343 569923091 /nfs/dbraw/zinc/92/30/91/569923091.db2.gz JXERGHJMOVUMJY-UHFFFAOYSA-N 0 0 460.552 2.852 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000224956502 569965033 /nfs/dbraw/zinc/96/50/33/569965033.db2.gz QFZDTGHOTZJQTE-GFCCVEGCSA-N 0 0 487.585 2.916 40 30 JFEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 ZINC000225655578 570012628 /nfs/dbraw/zinc/01/26/28/570012628.db2.gz VOBKNKWLQAJHEF-UHFFFAOYSA-N 0 0 463.404 2.983 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1 ZINC000408718241 570026051 /nfs/dbraw/zinc/02/60/51/570026051.db2.gz DPQPKOZLCPJKIN-WSDLNYQXSA-N 0 0 453.459 2.948 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc(N2CCOCC2)n1 ZINC000408718506 570026143 /nfs/dbraw/zinc/02/61/43/570026143.db2.gz SECRBXQEORBASR-SRZZPIQSSA-N 0 0 459.850 2.984 40 30 JFEBRN O=[N+]([O-])c1cc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)ccc1Br ZINC000408720942 570026649 /nfs/dbraw/zinc/02/66/49/570026649.db2.gz HGLGZTARXXQGTP-ZBKNUEDVSA-N 0 0 473.222 2.856 40 30 JFEBRN COC(=O)COc1c(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000408749850 570033781 /nfs/dbraw/zinc/03/37/81/570033781.db2.gz JNHYIGXIYNTRKZ-GXHLCREISA-N 0 0 486.222 2.601 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC ZINC000408752696 570034743 /nfs/dbraw/zinc/03/47/43/570034743.db2.gz GBXNYHIHPHPHCX-VCHYOVAHSA-N 0 0 460.293 2.929 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000408769201 570038607 /nfs/dbraw/zinc/03/86/07/570038607.db2.gz LUMURFHDQPTZJN-PZHBDVNGSA-N 0 0 494.594 2.880 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000408815399 570050407 /nfs/dbraw/zinc/05/04/07/570050407.db2.gz QDSSUYOTEAANEN-FQWPPLDYSA-N 0 0 476.529 2.949 40 30 JFEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1 ZINC000408855461 570056357 /nfs/dbraw/zinc/05/63/57/570056357.db2.gz DIYNNBWPIDGIOC-PZHBDVNGSA-N 0 0 461.543 2.758 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408921390 570077377 /nfs/dbraw/zinc/07/73/77/570077377.db2.gz BYCFUQNXWGIJKH-RNHBDSLOSA-N 0 0 489.553 2.709 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1sccc1C ZINC000408959176 570085234 /nfs/dbraw/zinc/08/52/34/570085234.db2.gz YPESBHLKBAFROF-PQHGJFDPSA-N 0 0 488.566 2.577 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1sccc1C ZINC000408959179 570085290 /nfs/dbraw/zinc/08/52/90/570085290.db2.gz YPESBHLKBAFROF-YXRAUMKCSA-N 0 0 488.566 2.577 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1sccc1C ZINC000408959178 570085308 /nfs/dbraw/zinc/08/53/08/570085308.db2.gz YPESBHLKBAFROF-VNFKXGFSSA-N 0 0 488.566 2.577 40 30 JFEBRN Cc1nnc([N-][NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@H]2C)n1N ZINC000408976106 570089934 /nfs/dbraw/zinc/08/99/34/570089934.db2.gz PLZBSSNJZURMDI-NMYAVXJJSA-N 0 0 455.567 3.412 40 30 JFEBRN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cc(C)cc(C)c3)o2)C1=O ZINC000409014647 570100690 /nfs/dbraw/zinc/10/06/90/570100690.db2.gz XUMRGGUKIWQNNM-YBFXNURJSA-N 0 0 451.479 2.502 40 30 JFEBRN C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC ZINC000409033623 570106148 /nfs/dbraw/zinc/10/61/48/570106148.db2.gz MJYLIIXLWPIBMT-BTZCDPCDSA-N 0 0 488.565 2.819 40 30 JFEBRN C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC ZINC000409033628 570106177 /nfs/dbraw/zinc/10/61/77/570106177.db2.gz MJYLIIXLWPIBMT-HWYOBBEWSA-N 0 0 488.565 2.819 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 ZINC000409040136 570107340 /nfs/dbraw/zinc/10/73/40/570107340.db2.gz SPBASXUIRAJSIA-ODFZLOHPSA-N 0 0 458.539 2.810 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O ZINC000409141096 570144568 /nfs/dbraw/zinc/14/45/68/570144568.db2.gz HKLXLGNKEOMEIO-UHFFFAOYSA-N 0 0 466.357 2.770 40 30 JFEBRN COC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1 ZINC000409154703 570150222 /nfs/dbraw/zinc/15/02/22/570150222.db2.gz KIXWIKFQFVOABW-DXNZBDRBSA-N 0 0 495.557 2.945 40 30 JFEBRN CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(N)=O ZINC000409216069 570172453 /nfs/dbraw/zinc/17/24/53/570172453.db2.gz DRTVRMGPDYVYDE-YUMHPJSZSA-N 0 0 490.568 2.736 40 30 JFEBRN CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O ZINC000409282962 570191680 /nfs/dbraw/zinc/19/16/80/570191680.db2.gz PWRBHVMHZCVPMX-UHFFFAOYSA-N 0 0 473.327 2.866 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O ZINC000409287960 570193173 /nfs/dbraw/zinc/19/31/73/570193173.db2.gz BDVWDKROSONHJJ-UHFFFAOYSA-N 0 0 494.143 2.976 40 30 JFEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c([N+](=O)[O-])c1 ZINC000409289627 570193526 /nfs/dbraw/zinc/19/35/26/570193526.db2.gz NZKQEJOWMTVCQV-UHFFFAOYSA-N 0 0 488.298 2.937 40 30 JFEBRN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564697 570202788 /nfs/dbraw/zinc/20/27/88/570202788.db2.gz DTLVSSCUHORLGS-FSJXIACGSA-N 0 0 486.322 2.992 40 30 JFEBRN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Br ZINC000408564848 570202906 /nfs/dbraw/zinc/20/29/06/570202906.db2.gz GBUOHTHLQDALHA-UQIDSAAFSA-N 0 0 456.296 2.983 40 30 JFEBRN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Br ZINC000408564847 570202940 /nfs/dbraw/zinc/20/29/40/570202940.db2.gz GBUOHTHLQDALHA-ONTRVFCTSA-N 0 0 456.296 2.983 40 30 JFEBRN CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000086043782 290695229 /nfs/dbraw/zinc/69/52/29/290695229.db2.gz KQBCIGPPRFLKLS-FEEZLWPBSA-N 0 0 478.670 2.985 40 30 biogenic,in-vitro JFEBRN O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl ZINC000003254051 194252706 /nfs/dbraw/zinc/25/27/06/194252706.db2.gz SLCNRCOBOSANBV-UDWIEESQSA-N 0 0 483.959 2.590 40 30 JFEBRN CN1C(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N(C)C1=O ZINC000004292796 194387602 /nfs/dbraw/zinc/38/76/02/194387602.db2.gz HYGZSYYUAUNPGL-UHFFFAOYSA-N 0 0 496.941 2.792 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1 ZINC000004761936 194396035 /nfs/dbraw/zinc/39/60/35/194396035.db2.gz QGRSDRKOBWOVQF-UQIDSAAFSA-N 0 0 457.523 2.973 40 30 JFEBRN CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004761733 194396044 /nfs/dbraw/zinc/39/60/44/194396044.db2.gz GJHONMYJTILUHR-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1 ZINC000004761952 194396052 /nfs/dbraw/zinc/39/60/52/194396052.db2.gz QGRSDRKOBWOVQF-ZKYUUJBMSA-N 0 0 457.523 2.973 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000004766282 194397365 /nfs/dbraw/zinc/39/73/65/194397365.db2.gz JQVJNXWRJGKHCQ-XDCJIHQESA-N 0 0 495.528 2.904 40 30 JFEBRN C=CCOc1ccc([C@@H]2[C@@H](C(=O)OC)[C@@](O)(c3ccccc3)CC(=O)[C@H]2C(=O)OC)cc1OC ZINC000005541918 194406779 /nfs/dbraw/zinc/40/67/79/194406779.db2.gz FKUGPXAADQCKAD-LNEBKTTKSA-N 0 0 468.502 2.783 40 30 JFEBRN COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)cc(OC)c1OC ZINC000102411264 130127984 /nfs/dbraw/zinc/12/79/84/130127984.db2.gz HMWCTDHDSYVYRX-VVQFAHMNSA-N 0 0 468.535 2.992 40 30 JFEBRN C=CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1)S(C)(=O)=O ZINC000044883572 518807058 /nfs/dbraw/zinc/80/70/58/518807058.db2.gz MCFDZJMRRQWWNT-UHFFFAOYSA-N 0 0 481.596 2.586 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000015609410 518939708 /nfs/dbraw/zinc/93/97/08/518939708.db2.gz FOFKRWHOUZDGGI-UHFFFAOYSA-N 0 0 457.552 2.650 40 30 JFEBRN C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC1CC1 ZINC000004237004 518975673 /nfs/dbraw/zinc/97/56/73/518975673.db2.gz AVOPTHDFCOMRFR-CUBWWMDSSA-N 0 0 463.600 2.962 40 30 biogenic,in-vitro JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000035898389 519973431 /nfs/dbraw/zinc/97/34/31/519973431.db2.gz VUOUQQZXLUERCC-XWRIVVANSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000033766410 520499664 /nfs/dbraw/zinc/49/96/64/520499664.db2.gz DEHSQVCXKKTBII-CCMJGWDWSA-N 0 0 473.522 2.889 40 30 JFEBRN CC1(C)O[C@H]2CC(=O)OC[C@@]23C1C(=O)C(=O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000031155867 520613533 /nfs/dbraw/zinc/61/35/33/520613533.db2.gz SNGHLUWTFLYPMT-UBTUHEMNSA-N 0 0 484.501 2.943 40 30 biogenic,in-vitro JFEBRN CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(I)c1O ZINC000015220012 520636738 /nfs/dbraw/zinc/63/67/38/520636738.db2.gz AIRTUDLJZBLOBJ-WVRZTESPSA-N 0 0 466.275 2.927 40 30 JFEBRN COc1cc(C=CC(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc(OC)c1OC ZINC000014729863 521925212 /nfs/dbraw/zinc/92/52/12/521925212.db2.gz BWKWEIWHNGXQRX-VOTSOKGWSA-N 0 0 479.541 2.683 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC(C)=O ZINC000003392715 521990620 /nfs/dbraw/zinc/99/06/20/521990620.db2.gz IXYHRWNXLNTEJH-VXLYETTFSA-N 0 0 457.302 2.704 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC ZINC000032504749 523886358 /nfs/dbraw/zinc/88/63/58/523886358.db2.gz UEOMPKBNBWJUSF-ZBMNEDONSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1OC ZINC000032502887 523887255 /nfs/dbraw/zinc/88/72/55/523887255.db2.gz MXRRYTXLADCBKS-FCKOFNPBSA-N 0 0 464.540 2.687 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000020561230 523970497 /nfs/dbraw/zinc/97/04/97/523970497.db2.gz DYMIYPIGNVLNED-JBZDTAIVSA-N 0 0 481.501 2.596 40 30 JFEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1 ZINC000032507832 524243728 /nfs/dbraw/zinc/24/37/28/524243728.db2.gz QRGFNBMWIOIBNL-ZBMNEDONSA-N 0 0 458.561 2.563 40 30 JFEBRN COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)n1 ZINC000005398781 524274556 /nfs/dbraw/zinc/27/45/56/524274556.db2.gz STWWFXNHXLANPO-JFJDKTSWSA-N 0 0 488.573 2.957 40 30 biogenic,in-vitro JFEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)c1 ZINC000032507822 524337008 /nfs/dbraw/zinc/33/70/08/524337008.db2.gz IWDPBJPUGUSVQK-XXDZYSKCSA-N 0 0 458.561 2.563 40 30 JFEBRN Cc1ccc(S(=O)(=O)OCCOC(=O)OCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001572871 525620832 /nfs/dbraw/zinc/62/08/32/525620832.db2.gz RROOKBPTKIMWGL-UHFFFAOYSA-N 0 0 458.510 2.567 40 30 JFEBRN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(N3CCOCC3)s2)C1=O ZINC000022357316 525892300 /nfs/dbraw/zinc/89/23/00/525892300.db2.gz GJKDFEZKLXOGJB-QOOAHNBZSA-N 0 0 450.467 2.987 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507755 526951793 /nfs/dbraw/zinc/95/17/93/526951793.db2.gz ATLPCHAKKVVZCL-PTOKGBLOSA-N 0 0 494.978 2.745 40 30 JFEBRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000009140155 527338110 /nfs/dbraw/zinc/33/81/10/527338110.db2.gz NYIBWHGRXWHJLG-CJLVFECKSA-N 0 0 459.528 2.662 40 30 JFEBRN O=C(/C=N/OCC(=O)Nc1ccc(I)cc1)Nc1ccc2c(c1)OCCO2 ZINC000009452108 527660106 /nfs/dbraw/zinc/66/01/06/527660106.db2.gz RRORZRJYTJUZKK-KEBDBYFISA-N 0 0 481.246 2.642 40 30 JFEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCCC3)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000002660042 554274059 /nfs/dbraw/zinc/27/40/59/554274059.db2.gz RAXZCVYAMZILHJ-RGSHQYCDSA-N 0 0 487.581 2.510 40 30 JFEBRN COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=S)Nc3cccc(C#N)c3)n2)cc1 ZINC000005397580 554490083 /nfs/dbraw/zinc/49/00/83/554490083.db2.gz MMUDGNVUBWSVPJ-MYDTUXCISA-N 0 0 488.573 2.957 40 30 biogenic,in-vitro JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O1 ZINC000005810386 554494480 /nfs/dbraw/zinc/49/44/80/554494480.db2.gz UPVTZWFGRUWONI-CJODITQLSA-N 0 0 451.453 2.676 40 30 JFEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000006488740 554545906 /nfs/dbraw/zinc/54/59/06/554545906.db2.gz VPYOWABNKGYNIK-KZVLXBEFSA-N 0 0 488.565 2.819 40 30 JFEBRN COc1ccc(CN2/C(=N/c3ccc(Cl)cc3)S[C@H]3[C@@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1 ZINC000008296077 554564787 /nfs/dbraw/zinc/56/47/87/554564787.db2.gz XBBDJNKURVJJHD-FCCRUCBYSA-N 0 0 461.971 2.549 40 30 biogenic,in-vitro JFEBRN CC(=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1)c1ccc2c(c1)OCO2 ZINC000020159909 555676916 /nfs/dbraw/zinc/67/69/16/555676916.db2.gz JTYNWVQNSVBGMI-FOKLQQMPSA-N 0 0 454.468 2.829 40 30 JFEBRN CCOC(=O)c1ccc(/N=C2\SC(CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000020168735 555679470 /nfs/dbraw/zinc/67/94/70/555679470.db2.gz MECSXZGRHKBWGU-VWOFGYOZSA-N 0 0 471.535 2.888 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020169200 555680140 /nfs/dbraw/zinc/68/01/40/555680140.db2.gz ZVMZAFXRCUUXLX-YHJVDBJQSA-N 0 0 472.494 2.788 40 30 JFEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12c1ccccc1N(C(C)=O)C2=O ZINC000010326243 555684898 /nfs/dbraw/zinc/68/48/98/555684898.db2.gz BOMWXXXTPVTSSX-SOKVYYICSA-N 0 0 472.497 2.982 40 30 JFEBRN COc1cc(C=NNc2nnc(SCC(=O)NC3CCCC3)[nH]2)ccc1OCn1cccn1 ZINC000020228714 555719048 /nfs/dbraw/zinc/71/90/48/555719048.db2.gz MFIKHVUNIAECED-WSDLNYQXSA-N 0 0 470.559 2.643 40 30 JFEBRN C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cccc(OC)c3O)[nH]2)s1 ZINC000020274572 555749749 /nfs/dbraw/zinc/74/97/49/555749749.db2.gz JLFOQORKRQLKIQ-QGMBQPNBSA-N 0 0 478.585 2.825 40 30 JFEBRN C#CCOc1ccc(C=Nn2cnnc2N=NCc2ccc(OCC#C)c(OC)c2)cc1OC ZINC000012419227 555977824 /nfs/dbraw/zinc/97/78/24/555977824.db2.gz KQHWGTFWTWYKCB-GNJNTASLSA-N 0 0 458.478 2.648 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 ZINC000012551655 556033581 /nfs/dbraw/zinc/03/35/81/556033581.db2.gz CWYPHTIQIZCVKL-BHGWPJFGSA-N 0 0 497.353 2.997 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000012555207 556040439 /nfs/dbraw/zinc/04/04/39/556040439.db2.gz CVXBDSMQEQEOAS-UDWIEESQSA-N 0 0 499.343 2.833 40 30 JFEBRN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 ZINC000012558820 556048994 /nfs/dbraw/zinc/04/89/94/556048994.db2.gz FSOAKZYBYXVKDR-FOKLQQMPSA-N 0 0 483.326 2.689 40 30 JFEBRN CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1(O)C(F)(F)F ZINC000016930481 556180705 /nfs/dbraw/zinc/18/07/05/556180705.db2.gz LNLVNGRKHMAXPJ-FPISHFTHSA-N 0 0 492.340 2.800 40 30 JFEBRN N#CC(=C(N=NC(N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000017211639 556241792 /nfs/dbraw/zinc/24/17/92/556241792.db2.gz GKOLUDYOAONKID-KEFVDHJUSA-N 0 0 493.465 2.711 40 30 JFEBRN CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013084854 556282541 /nfs/dbraw/zinc/28/25/41/556282541.db2.gz GOAZFIGFAXVXTH-QFIPXVFZSA-N 0 0 451.502 2.557 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501468 556437137 /nfs/dbraw/zinc/43/71/37/556437137.db2.gz NSACYLDWBVSWSG-KDAGDKNYSA-N 0 0 458.605 2.886 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000032503798 556438021 /nfs/dbraw/zinc/43/80/21/556438021.db2.gz JOHHBXOZHZEYPR-CCPSXUOJSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032504207 556438567 /nfs/dbraw/zinc/43/85/67/556438567.db2.gz FCSABALGMWOICV-GOQWEPIVSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1OC ZINC000032505614 556439723 /nfs/dbraw/zinc/43/97/23/556439723.db2.gz XTCNPCPRPGULIJ-FQCZDGKXSA-N 0 0 482.530 2.826 40 30 JFEBRN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506552 556439953 /nfs/dbraw/zinc/43/99/53/556439953.db2.gz GSLURDASGIFKKC-VDZNCUALSA-N 0 0 476.420 2.972 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000032507016 556440572 /nfs/dbraw/zinc/44/05/72/556440572.db2.gz HODBBEFBMDXARC-NSUIDEHESA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC ZINC000032507337 556440900 /nfs/dbraw/zinc/44/09/00/556440900.db2.gz PXZTYNAQGUSLEH-AFNQKOGSSA-N 0 0 478.567 2.683 40 30 JFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639595 556458541 /nfs/dbraw/zinc/45/85/41/556458541.db2.gz XYGFPMSTMABXKC-WXRSUEGYSA-N 0 0 478.377 2.939 40 30 JFEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639560 556458559 /nfs/dbraw/zinc/45/85/59/556458559.db2.gz VVEDNRPZTZQMGU-BHQQRDBZSA-N 0 0 478.377 2.939 40 30 JFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639606 556458908 /nfs/dbraw/zinc/45/89/08/556458908.db2.gz WQCUBQUTWIOBRG-LTUGMUNRSA-N 0 0 464.350 2.549 40 30 JFEBRN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(=O)n(-c2ccccc2)n1C ZINC000059488600 569605441 /nfs/dbraw/zinc/60/54/41/569605441.db2.gz ILQRGKWHRJSYTF-CVKSISIWSA-N 0 0 462.510 2.845 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033676648 569630602 /nfs/dbraw/zinc/63/06/02/569630602.db2.gz AXTQTGSMHBVQOD-FQEVSTJZSA-N 0 0 481.578 2.975 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939959 569639357 /nfs/dbraw/zinc/63/93/57/569639357.db2.gz AUDLUJRNQFXMSF-SQWBXWHFSA-N 0 0 469.626 2.857 40 30 JFEBRN Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1 ZINC000035291494 569679679 /nfs/dbraw/zinc/67/96/79/569679679.db2.gz BPDRNWSCFMXWBH-UHFFFAOYSA-N 0 0 466.655 2.832 40 30 JFEBRN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1 ZINC000035388715 569687035 /nfs/dbraw/zinc/68/70/35/569687035.db2.gz DBLZMVSNLDNBEL-OOSNJVJTSA-N 0 0 451.313 2.947 40 30 JFEBRN CCCC(=O)OC1=C(OC(=O)CCC)C(=O)C(OC(=O)CCC)=C(OC(=O)CCC)C1=O ZINC000100280957 569756728 /nfs/dbraw/zinc/75/67/28/569756728.db2.gz NHMHPUBQUINIEZ-UHFFFAOYSA-N 0 0 452.456 2.935 40 30 JFEBRN CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973151 569778174 /nfs/dbraw/zinc/77/81/74/569778174.db2.gz DTYMKKPXCVTOHK-AOMYARPXSA-N 0 0 453.567 2.794 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101299888 569790233 /nfs/dbraw/zinc/79/02/33/569790233.db2.gz RDHOJVPMNXJAEE-LPDJZZSPSA-N 0 0 459.593 2.605 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101299884 569790264 /nfs/dbraw/zinc/79/02/64/569790264.db2.gz RDHOJVPMNXJAEE-SFEJASTKSA-N 0 0 459.593 2.605 40 30 JFEBRN CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302558 569790530 /nfs/dbraw/zinc/79/05/30/569790530.db2.gz YKHFQGARLMIDKF-XWFMMPOZSA-N 0 0 467.613 2.936 40 30 JFEBRN COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302779 569790626 /nfs/dbraw/zinc/79/06/26/569790626.db2.gz CEKQOPNNZVISNZ-QPBJCBRQSA-N 0 0 458.605 2.968 40 30 JFEBRN COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302782 569790656 /nfs/dbraw/zinc/79/06/56/569790656.db2.gz CEKQOPNNZVISNZ-DGACYOFESA-N 0 0 458.605 2.968 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302892 569790658 /nfs/dbraw/zinc/79/06/58/569790658.db2.gz YNANAQQKNIRQAE-NPKXOGHUSA-N 0 0 474.604 2.586 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305913 569790926 /nfs/dbraw/zinc/79/09/26/569790926.db2.gz NJFSBOVWMUDLPK-XNONZUHUSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1OC ZINC000101307148 569790928 /nfs/dbraw/zinc/79/09/28/569790928.db2.gz CKSGSGPMIWHVKL-DYHBWZHGSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1OC ZINC000101305872 569790992 /nfs/dbraw/zinc/79/09/92/569790992.db2.gz PMECNNPAPAWHAO-NZBXZTISSA-N 0 0 460.577 2.856 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309271 569791266 /nfs/dbraw/zinc/79/12/66/569791266.db2.gz YWZJKDBWBVCEFN-CVGGIDTCSA-N 0 0 490.603 2.947 40 30 JFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309475 569791273 /nfs/dbraw/zinc/79/12/73/569791273.db2.gz VCLCHWPZFBBRJP-JLBSRVSVSA-N 0 0 467.613 2.820 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1OC ZINC000101312162 569791748 /nfs/dbraw/zinc/79/17/48/569791748.db2.gz UYJURWCZAPVBBT-NZBXZTISSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1OC ZINC000101312541 569791768 /nfs/dbraw/zinc/79/17/68/569791768.db2.gz LLRXCGYQJGOUTJ-XXDZYSKCSA-N 0 0 460.577 2.856 40 30 JFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313092 569791921 /nfs/dbraw/zinc/79/19/21/569791921.db2.gz UJZWLTRXLQZGNH-LHUFXSHWSA-N 0 0 467.613 2.820 40 30 JFEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317226 569792948 /nfs/dbraw/zinc/79/29/48/569792948.db2.gz ROVXNKUFXIBVFZ-NTWJMAJXSA-N 0 0 481.640 2.938 40 30 JFEBRN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(Br)cc1OCC(N)=O ZINC000101532361 569801418 /nfs/dbraw/zinc/80/14/18/569801418.db2.gz XEOHCMGMINQOSE-BHGWPJFGSA-N 0 0 473.327 2.870 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102009322 569808933 /nfs/dbraw/zinc/80/89/33/569808933.db2.gz DKRLVVYTENGWHO-XWRIVVANSA-N 0 0 456.539 2.555 40 30 JFEBRN Cc1cccc(Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000039733478 569811088 /nfs/dbraw/zinc/81/10/88/569811088.db2.gz MGZDSTDYDZBZBP-FOKLQQMPSA-N 0 0 467.327 2.989 40 30 JFEBRN COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCCC3)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000102963554 569830251 /nfs/dbraw/zinc/83/02/51/569830251.db2.gz RAXZCVYAMZILHJ-PXCYAORCSA-N 0 0 487.581 2.510 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C2C(=N/NS(=O)(=O)c3ccc(C)cc3)\[C@H]3CC[C@@H]\2C3)cc1 ZINC000104187042 569842652 /nfs/dbraw/zinc/84/26/52/569842652.db2.gz HRPPPVYBPHTHCE-PVFCDTDWSA-N 0 0 460.581 2.702 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000104390247 569845611 /nfs/dbraw/zinc/84/56/11/569845611.db2.gz ZXYDQQBNAJVTFQ-VAMGGRTRSA-N 0 0 456.538 2.544 40 30 JFEBRN C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000107939925 569858025 /nfs/dbraw/zinc/85/80/25/569858025.db2.gz OYYZKASTCAQTBJ-ZSOIEALJSA-N 0 0 457.395 2.641 40 30 JFEBRN COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118934119 569864085 /nfs/dbraw/zinc/86/40/85/569864085.db2.gz RKYPLHATGRPXGA-XSJFFZRYSA-N 0 0 488.625 2.818 40 30 JFEBRN C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]12 ZINC000169643474 569868456 /nfs/dbraw/zinc/86/84/56/569868456.db2.gz YYDGJPCYIUPVBW-JFNHERELSA-N 0 0 452.544 2.702 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222944523 569895118 /nfs/dbraw/zinc/89/51/18/569895118.db2.gz ICOYSEVMFVUINM-LJQANCHMSA-N 0 0 487.622 2.646 40 30 JFEBRN COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)OC(C)C ZINC000408605069 569970637 /nfs/dbraw/zinc/97/06/37/569970637.db2.gz WSLPTRBHIMIICI-MYYYXRDXSA-N 0 0 483.573 2.857 40 30 JFEBRN COc1c(O)ccc(C=NNc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)c1[N+](=O)[O-] ZINC000408718561 570026066 /nfs/dbraw/zinc/02/60/66/570026066.db2.gz YQNSBVCOQJXCAP-ZMOGYAJESA-N 0 0 494.512 2.559 40 30 JFEBRN CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408731164 570029130 /nfs/dbraw/zinc/02/91/30/570029130.db2.gz YCPNIXWNAKCZGC-XPCGLTFESA-N 0 0 477.586 2.995 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000408759676 570036499 /nfs/dbraw/zinc/03/64/99/570036499.db2.gz JKIZKQHLLZHHRU-KGENOOAVSA-N 0 0 475.504 2.983 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccs1 ZINC000408765867 570037928 /nfs/dbraw/zinc/03/79/28/570037928.db2.gz BOZAKAFBDNHUGW-MTGKDYNDSA-N 0 0 465.556 2.762 40 30 JFEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 ZINC000408766581 570038069 /nfs/dbraw/zinc/03/80/69/570038069.db2.gz CZZPNJATMGGDBO-PHJXOXRPSA-N 0 0 464.568 2.872 40 30 JFEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408813252 570049639 /nfs/dbraw/zinc/04/96/39/570049639.db2.gz MQRLRJIRXMJZBV-FQWPPLDYSA-N 0 0 476.529 2.949 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000408815402 570050384 /nfs/dbraw/zinc/05/03/84/570050384.db2.gz QDSSUYOTEAANEN-RNHBDSLOSA-N 0 0 476.529 2.949 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 ZINC000245229852 570056218 /nfs/dbraw/zinc/05/62/18/570056218.db2.gz HHMWXHFPVQMVCO-ZCEVFFBISA-N 0 0 477.605 2.724 40 30 JFEBRN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000408885805 570064412 /nfs/dbraw/zinc/06/44/12/570064412.db2.gz AZUIXMNHPRTUTA-PXLXIMEGSA-N 0 0 473.532 2.725 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C(=O)NC1=S ZINC000408903628 570070144 /nfs/dbraw/zinc/07/01/44/570070144.db2.gz UYTFJXAIYWBBFO-IZZDOVSWSA-N 0 0 487.759 2.857 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(C)c1 ZINC000408942623 570082970 /nfs/dbraw/zinc/08/29/70/570082970.db2.gz DWKICQGETFRPAD-LUHBCCLNSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)cc1 ZINC000408943175 570083043 /nfs/dbraw/zinc/08/30/43/570083043.db2.gz FGPJJZHRWCZUHP-LUHBCCLNSA-N 0 0 482.537 2.516 40 30 JFEBRN C=CCOc1c(I)cc(I)cc1/C=N/NC(N)=S ZINC000408978450 570090472 /nfs/dbraw/zinc/09/04/72/570090472.db2.gz MENUKKNVPZFGQF-GIDUJCDVSA-N 0 0 487.104 2.628 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC ZINC000409007383 570098381 /nfs/dbraw/zinc/09/83/81/570098381.db2.gz PUNODUJPSHCMSP-LCYFTJDESA-N 0 0 456.305 2.779 40 30 JFEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)S2)cc1 ZINC000409014939 570100874 /nfs/dbraw/zinc/10/08/74/570100874.db2.gz QWKBWXQNQLYYLR-KGENOOAVSA-N 0 0 483.546 2.833 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000254836736 570106276 /nfs/dbraw/zinc/10/62/76/570106276.db2.gz WJOHZNCJWYWUJD-WVVVAKGTSA-N 0 0 494.531 2.938 40 30 JFEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363926 570168240 /nfs/dbraw/zinc/16/82/40/570168240.db2.gz IMWNYGFIULAMDW-NRFANRHFSA-O 0 0 480.482 2.965 40 30 JFEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261363927 570168277 /nfs/dbraw/zinc/16/82/77/570168277.db2.gz IMWNYGFIULAMDW-OAQYLSRUSA-O 0 0 480.482 2.965 40 30 JFEBRN COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1 ZINC000003841739 194363874 /nfs/dbraw/zinc/36/38/74/194363874.db2.gz KTCRNDIUCVEOBD-MTQWCTHYSA-N 0 0 454.508 2.637 40 30 biogenic,in-vitro JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000004788981 194399583 /nfs/dbraw/zinc/39/95/83/194399583.db2.gz RARLKUHNCJHCGW-LIUKBUMOSA-N 0 0 473.522 2.974 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC ZINC000004787028 194398869 /nfs/dbraw/zinc/39/88/69/194398869.db2.gz KYMNZRWWPFSTSK-XDCJIHQESA-N 0 0 487.549 2.897 40 30 JFEBRN COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC ZINC000005538895 194406462 /nfs/dbraw/zinc/40/64/62/194406462.db2.gz SXQWVORVQPQIJG-ZDUSSCGKSA-N 0 0 476.507 2.620 40 30 JFEBRN C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br ZINC000059139392 195392420 /nfs/dbraw/zinc/39/24/20/195392420.db2.gz JQPIOONTOYWADU-UHFFFAOYSA-N 0 0 472.158 2.822 40 30 JFEBRN COc1ccc(/C=N\N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 ZINC000059353007 195397930 /nfs/dbraw/zinc/39/79/30/195397930.db2.gz CBAZJKOOZKPJBR-WGARJPEWSA-N 0 0 478.940 2.851 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000096306621 130057366 /nfs/dbraw/zinc/05/73/66/130057366.db2.gz IMMGGQPAHUISOP-AUEPDCJTSA-N 0 0 471.290 2.819 40 30 JFEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12 ZINC000068601755 518668791 /nfs/dbraw/zinc/66/87/91/518668791.db2.gz ANOWPNYPPUNRPF-VRPQSPRXSA-N 0 0 472.534 2.878 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635329 518823564 /nfs/dbraw/zinc/82/35/64/518823564.db2.gz RVFRWCLTNALPBT-RNEAELQVSA-N 0 0 477.967 2.605 40 30 JFEBRN C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)C(C)=Nc3nnnn32)cc1OCC ZINC000015016826 519004413 /nfs/dbraw/zinc/00/44/13/519004413.db2.gz DBOHYKVFGLINRD-HNNXBMFYSA-N 0 0 450.293 2.861 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000035898268 519974085 /nfs/dbraw/zinc/97/40/85/519974085.db2.gz UFCZJOQOUMPATA-VQUVXCFPSA-N 0 0 487.549 2.897 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000020561239 520252663 /nfs/dbraw/zinc/25/26/63/520252663.db2.gz ROSBMXFMFAAMBN-PRPYNDMISA-N 0 0 485.533 2.998 40 30 JFEBRN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000015305167 521464043 /nfs/dbraw/zinc/46/40/43/521464043.db2.gz NJVCSNUXJCVVAG-APPAOHSRSA-N 0 0 471.535 2.888 40 30 JFEBRN CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000012467363 521514740 /nfs/dbraw/zinc/51/47/40/521514740.db2.gz JVQMLYSVAKTVOC-NVHABHRXSA-N 0 0 469.519 2.970 40 30 JFEBRN COC(=O)c1ccccc1NC(=O)CSc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000009695120 522271955 /nfs/dbraw/zinc/27/19/55/522271955.db2.gz LCLBBKJWUBIFKJ-KEBDBYFISA-N 0 0 455.456 2.676 40 30 JFEBRN COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(S(N)(=O)=O)cc2)NC1=O ZINC000015931950 523489557 /nfs/dbraw/zinc/48/95/57/523489557.db2.gz OHTLWBPZBNPARE-DHDCSXOGSA-N 0 0 468.354 2.997 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1 ZINC000004765273 523942954 /nfs/dbraw/zinc/94/29/54/523942954.db2.gz WARRYKJXSVMSHX-OTPBECDQSA-N 0 0 487.549 2.982 40 30 JFEBRN N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)c1 ZINC000005434045 526720984 /nfs/dbraw/zinc/72/09/84/526720984.db2.gz NTTRKMFPSZAABZ-JBJBFBLISA-N 0 0 487.472 2.939 40 30 biogenic,in-vitro JFEBRN C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000000833611 553791255 /nfs/dbraw/zinc/79/12/55/553791255.db2.gz FATPEDPTWKMGDI-NHFXJNLRSA-N 0 0 491.594 2.763 40 30 JFEBRN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)OCO[C@H](C)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001757210 553986151 /nfs/dbraw/zinc/98/61/51/553986151.db2.gz DWIFLTQPSUTJNJ-JYWFKMLOSA-N 0 0 470.565 2.933 40 30 JFEBRN CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004983720 554484520 /nfs/dbraw/zinc/48/45/20/554484520.db2.gz ZPDQJLCRKDQJJM-HAVVHWLPSA-N 0 0 453.411 2.929 40 30 JFEBRN CC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)([C@H]1C[C@H]3CCO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000008382352 554565926 /nfs/dbraw/zinc/56/59/26/554565926.db2.gz BUBXHOXEGBNWPX-PDUSVVASSA-N 0 0 494.581 2.776 40 30 biogenic,in-vitro JFEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)cc(Br)c1OCC(=O)N(C)C ZINC000008776739 554674476 /nfs/dbraw/zinc/67/44/76/554674476.db2.gz DBXXULLJHABGBS-DJKKODMXSA-N 0 0 456.366 2.640 40 30 JFEBRN N#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2 ZINC000008892759 554780986 /nfs/dbraw/zinc/78/09/86/554780986.db2.gz QPOLQEWXIGLLNE-UHFFFAOYSA-N 0 0 498.532 2.725 40 30 JFEBRN COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc([N+](=O)[O-])cc3)[nH]2)cc1OC ZINC000020159861 555676695 /nfs/dbraw/zinc/67/66/95/555676695.db2.gz UNLMJOHWKHPQNS-ZMOGYAJESA-N 0 0 485.526 2.975 40 30 JFEBRN COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc4c(c3)OCO4)[nH]2)cc1 ZINC000020159871 555677045 /nfs/dbraw/zinc/67/70/45/555677045.db2.gz GUDXLXPSDCGLNE-ZMOGYAJESA-N 0 0 454.512 2.787 40 30 JFEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12c1ccccc1N(C(C)=O)C2=O ZINC000010326316 555684841 /nfs/dbraw/zinc/68/48/41/555684841.db2.gz BOMWXXXTPVTSSX-CRYYWNKWSA-N 0 0 472.497 2.982 40 30 JFEBRN CC(C)(C)CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2C#N)c1=O ZINC000015672354 555929445 /nfs/dbraw/zinc/92/94/45/555929445.db2.gz WILZFZZKALYILB-FUHWJXTLSA-N 0 0 468.579 2.903 40 30 biogenic,in-vitro JFEBRN CCOC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)CC1 ZINC000022579552 555939316 /nfs/dbraw/zinc/93/93/16/555939316.db2.gz BVFHWTDIQLIPTK-UHFFFAOYSA-N 0 0 467.595 2.891 40 30 JFEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000016695914 556154064 /nfs/dbraw/zinc/15/40/64/556154064.db2.gz IYWYLTJDNYWKNM-RLBWVDARSA-N 0 0 465.578 2.960 40 30 JFEBRN CCOC(=O)[C@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930489 556180726 /nfs/dbraw/zinc/18/07/26/556180726.db2.gz LNLVNGRKHMAXPJ-HJUPKNEGSA-N 0 0 492.340 2.800 40 30 JFEBRN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)ccc1SCCO ZINC000032124863 556428134 /nfs/dbraw/zinc/42/81/34/556428134.db2.gz GHKQGYCRQXUOPC-STZFKDTASA-N 0 0 458.548 2.511 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1OC ZINC000032501597 556437041 /nfs/dbraw/zinc/43/70/41/556437041.db2.gz SOBZCSLDYIVXLZ-MAKRWFMKSA-N 0 0 492.594 2.725 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000032507010 556440546 /nfs/dbraw/zinc/44/05/46/556440546.db2.gz HRDDXDXNRGQLST-GOQWEPIVSA-N 0 0 460.577 2.856 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507757 556442215 /nfs/dbraw/zinc/44/22/15/556442215.db2.gz ATLPCHAKKVVZCL-JITNXMJGSA-N 0 0 494.978 2.745 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507777 556442521 /nfs/dbraw/zinc/44/25/21/556442521.db2.gz VHHPXWSQIMFZIT-JFHYSVCESA-N 0 0 478.979 2.908 40 30 JFEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)c1 ZINC000032507824 556442527 /nfs/dbraw/zinc/44/25/27/556442527.db2.gz IWDPBJPUGUSVQK-ZBMNEDONSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507801 556442530 /nfs/dbraw/zinc/44/25/30/556442530.db2.gz VTVMPCPJTLEFKP-XXDZYSKCSA-N 0 0 458.561 2.645 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635327 556457175 /nfs/dbraw/zinc/45/71/75/556457175.db2.gz RVFRWCLTNALPBT-QDVZPWOHSA-N 0 0 477.967 2.605 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639195 556457672 /nfs/dbraw/zinc/45/76/72/556457672.db2.gz AXIYJOXCFNDCQQ-KJSDEICGSA-N 0 0 491.994 2.995 40 30 JFEBRN CCOC(=O)c1ccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000059418325 569603153 /nfs/dbraw/zinc/60/31/53/569603153.db2.gz PUHVRSAOLIMTNM-YZSQISJMSA-N 0 0 491.552 3.191 40 30 JFEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1OC ZINC000059522977 569606531 /nfs/dbraw/zinc/60/65/31/569606531.db2.gz HYUAPNRTTDEMBD-LIIQBCSGSA-N 0 0 478.527 2.856 40 30 JFEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000033439073 569626353 /nfs/dbraw/zinc/62/63/53/569626353.db2.gz GZUFPKNRNJADLR-UHFFFAOYSA-N 0 0 472.596 2.941 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000033766411 569634093 /nfs/dbraw/zinc/63/40/93/569634093.db2.gz DEHSQVCXKKTBII-OACQNMCBSA-N 0 0 473.522 2.889 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939961 569639333 /nfs/dbraw/zinc/63/93/33/569639333.db2.gz AUDLUJRNQFXMSF-VGOBXEONSA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 ZINC000034837308 569666385 /nfs/dbraw/zinc/66/63/85/569666385.db2.gz BCKIKVICYVXHLV-UHFFFAOYSA-N 0 0 465.535 2.912 40 30 JFEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1C ZINC000035291389 569679731 /nfs/dbraw/zinc/67/97/31/569679731.db2.gz PVJWYNCTYFJJIY-UHFFFAOYSA-N 0 0 466.655 2.832 40 30 JFEBRN CCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000098050633 569750068 /nfs/dbraw/zinc/75/00/68/569750068.db2.gz RVOHFQLIULTWCK-OSFFKXSWSA-N 0 0 487.590 2.800 40 30 JFEBRN O=C(CN1C(=O)SC(=CC2=CO[C@@H]3C=CCC=C3C2=O)C1=O)N1CCN(c2ccccc2)CC1 ZINC000100393959 569758679 /nfs/dbraw/zinc/75/86/79/569758679.db2.gz SMVDVPUQMYLKDL-LMDFLPLLSA-N 0 0 477.542 2.509 40 30 JFEBRN COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OCC#N ZINC000036624088 569778673 /nfs/dbraw/zinc/77/86/73/569778673.db2.gz FYRPDMBMHJMJGV-CQSZACIVSA-N 0 0 457.293 2.584 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304676 569790827 /nfs/dbraw/zinc/79/08/27/569790827.db2.gz YALAUCMPLTVYBW-ZZLOOYEUSA-N 0 0 476.576 2.557 40 30 JFEBRN CCCCOc1cccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310581 569791525 /nfs/dbraw/zinc/79/15/25/569791525.db2.gz LUBVNBJRDHZGBA-TZMHZFMESA-N 0 0 497.639 2.992 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310802 569791529 /nfs/dbraw/zinc/79/15/29/569791529.db2.gz XNRWXAYMQDMTDO-JLBSRVSVSA-N 0 0 467.613 2.820 40 30 JFEBRN CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311282 569791554 /nfs/dbraw/zinc/79/15/54/569791554.db2.gz BPPNLFQGQZAVDO-ONDOHLBJSA-N 0 0 477.402 2.868 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310804 569791557 /nfs/dbraw/zinc/79/15/57/569791557.db2.gz XNRWXAYMQDMTDO-XWFMMPOZSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101312184 569791745 /nfs/dbraw/zinc/79/17/45/569791745.db2.gz CTNUHVKTEKOSGN-PKNAGCDMSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318835 569793203 /nfs/dbraw/zinc/79/32/03/569793203.db2.gz YNJDVCCUPNAUJT-ZBMNEDONSA-N 0 0 476.576 2.557 40 30 JFEBRN CCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000040161293 569822796 /nfs/dbraw/zinc/82/27/96/569822796.db2.gz HPQCXZBPPTVWNK-KQWNVCNZSA-N 0 0 477.564 2.859 40 30 JFEBRN CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000104390253 569845600 /nfs/dbraw/zinc/84/56/00/569845600.db2.gz ZXYDQQBNAJVTFQ-XUVXKRRUSA-N 0 0 456.538 2.544 40 30 JFEBRN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(OCC)ccc2n1 ZINC000105174137 569852763 /nfs/dbraw/zinc/85/27/63/569852763.db2.gz DKHAIEWNZAWXSD-VZCXRCSSSA-N 0 0 462.510 2.680 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000107724819 569857170 /nfs/dbraw/zinc/85/71/70/569857170.db2.gz RNUSRHSQPHPYFZ-HXUWFJFHSA-N 0 0 481.578 2.975 40 30 JFEBRN COC(=O)CSCC(=O)[C@@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1 ZINC000118918416 569863357 /nfs/dbraw/zinc/86/33/57/569863357.db2.gz RSOVQQJKSMPCRP-GHZRSYSQSA-N 0 0 450.597 2.696 40 30 JFEBRN Cc1c[nH]c(=O)n(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1=O ZINC000118927174 569863837 /nfs/dbraw/zinc/86/38/37/569863837.db2.gz OPUJKTMPSAKLQY-PSEOHHKLSA-N 0 0 454.567 2.677 40 30 JFEBRN CC[C@@H](CO)/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118930222 569863905 /nfs/dbraw/zinc/86/39/05/569863905.db2.gz ASLHXRONSASUAK-GRNPAMGKSA-N 0 0 475.626 2.541 40 30 JFEBRN C=CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OC ZINC000408724893 570027916 /nfs/dbraw/zinc/02/79/16/570027916.db2.gz CAMFKTUFPAGDFP-JJIBRWJFSA-N 0 0 453.547 2.718 40 30 JFEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1 ZINC000408729840 570028785 /nfs/dbraw/zinc/02/87/85/570028785.db2.gz JTWWPFRYQPNFOH-FNUHDPNESA-N 0 0 450.516 2.547 40 30 JFEBRN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc3[nH]onc-3nc1Nc1cccc(Cl)c1)OCO2 ZINC000408735172 570030094 /nfs/dbraw/zinc/03/00/94/570030094.db2.gz KZYBVTUITRGAHJ-IFRROFPPSA-N 0 0 454.790 3.493 40 30 JFEBRN C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000226092173 570037175 /nfs/dbraw/zinc/03/71/75/570037175.db2.gz OWJLGHPNCCCNRU-INIZCTEOSA-N 0 0 462.296 2.934 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000408770150 570038650 /nfs/dbraw/zinc/03/86/50/570038650.db2.gz UBHUMIGKWMVCLF-MTGKDYNDSA-N 0 0 465.556 2.762 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408804758 570047019 /nfs/dbraw/zinc/04/70/19/570047019.db2.gz HHLZTOJDWAJGAU-FBHQFGEZSA-N 0 0 477.517 2.840 40 30 JFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000245229438 570055961 /nfs/dbraw/zinc/05/59/61/570055961.db2.gz XYGFPMSTMABXKC-IJMXOLJRSA-N 0 0 478.377 2.939 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OC ZINC000408864407 570057760 /nfs/dbraw/zinc/05/77/60/570057760.db2.gz VHTKRLWXGVBIQT-GIJQJNRQSA-N 0 0 458.290 2.995 40 30 JFEBRN C=CCOc1ccc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1I ZINC000408903041 570069676 /nfs/dbraw/zinc/06/96/76/570069676.db2.gz OGWYZPLDJBQXPB-FMIVXFBMSA-N 0 0 454.289 2.669 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OC ZINC000408919203 570076552 /nfs/dbraw/zinc/07/65/52/570076552.db2.gz UTYWAUCTOPBGOS-GXDHUFHOSA-N 0 0 453.257 2.981 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1OC ZINC000408928131 570079021 /nfs/dbraw/zinc/07/90/21/570079021.db2.gz ZVXYYYVTVRBUIE-RNHBDSLOSA-N 0 0 489.553 2.709 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000408928130 570079036 /nfs/dbraw/zinc/07/90/36/570079036.db2.gz ZVXYYYVTVRBUIE-FQWPPLDYSA-N 0 0 489.553 2.709 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(C)c1 ZINC000408942625 570082972 /nfs/dbraw/zinc/08/29/72/570082972.db2.gz DWKICQGETFRPAD-SRAHDCGTSA-N 0 0 482.537 2.516 40 30 JFEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000409004517 570097455 /nfs/dbraw/zinc/09/74/55/570097455.db2.gz AJKQUEJSELVURB-CFRMEGHHSA-N 0 0 452.540 2.879 40 30 JFEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1 ZINC000409011855 570099765 /nfs/dbraw/zinc/09/97/65/570099765.db2.gz OKTWEHDCZJJFSV-XKZIYDEJSA-N 0 0 473.442 2.585 40 30 JFEBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(OCC#N)c(OC)c3)sc2=N1 ZINC000409031074 570105859 /nfs/dbraw/zinc/10/58/59/570105859.db2.gz GGZUVEYNMVNLID-RNHBDSLOSA-N 0 0 489.553 2.709 40 30 JFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O ZINC000409091279 570124839 /nfs/dbraw/zinc/12/48/39/570124839.db2.gz SJYDAFFMVWMWSY-WJDWOHSUSA-N 0 0 463.508 2.595 40 30 JFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O ZINC000409129884 570139672 /nfs/dbraw/zinc/13/96/72/570139672.db2.gz LBUOBLQNNPZDIB-KPKJPENVSA-N 0 0 474.105 2.842 40 30 JFEBRN CCOc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)N(C)C2=S)cc1 ZINC000409132540 570140719 /nfs/dbraw/zinc/14/07/19/570140719.db2.gz KJUZLWZPMHAVNY-ZHZULCJRSA-N 0 0 488.591 2.958 40 30 JFEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 ZINC000409136396 570142517 /nfs/dbraw/zinc/14/25/17/570142517.db2.gz YUZDNJHSQPZPIL-UNOMPAQXSA-N 0 0 473.532 2.874 40 30 JFEBRN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000257345494 570151980 /nfs/dbraw/zinc/15/19/80/570151980.db2.gz WJOHZNCJWYWUJD-KTRXAMQHSA-N 0 0 494.531 2.938 40 30 JFEBRN CCOc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(N)=O ZINC000409203849 570166544 /nfs/dbraw/zinc/16/65/44/570166544.db2.gz YJBQNZSESTZFQH-PKAZHMFMSA-N 0 0 496.616 2.585 40 30 JFEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O ZINC000409279056 570190572 /nfs/dbraw/zinc/19/05/72/570190572.db2.gz GKRQMWFSUHIYPV-UHFFFAOYSA-N 0 0 459.300 2.612 40 30 JFEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000409300361 570196518 /nfs/dbraw/zinc/19/65/18/570196518.db2.gz WDCUMQZXUXBHHV-UHFFFAOYSA-N 0 0 473.327 2.866 40 30 JFEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O ZINC000409316178 570200188 /nfs/dbraw/zinc/20/01/88/570200188.db2.gz PIUYIVVVLXWDTO-UHFFFAOYSA-N 0 0 486.370 2.924 40 30 JFEBRN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O ZINC000004110572 194379482 /nfs/dbraw/zinc/37/94/82/194379482.db2.gz YFNQXFWZDSWJQG-ZYSBLVPFSA-N 0 0 452.301 2.809 40 30 JFEBRN COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409383841 195519273 /nfs/dbraw/zinc/51/92/73/195519273.db2.gz KGQPYQQSJHHBAG-UFWORHAWSA-N 0 0 486.291 2.954 40 30 JFEBRN COc1cc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1OC(F)F ZINC000095950364 129948650 /nfs/dbraw/zinc/94/86/50/129948650.db2.gz ZWJJDHQNKCQNHW-CIQFFKNSSA-N 0 0 497.523 2.634 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1Cc1ccccc1 ZINC000102963591 130431794 /nfs/dbraw/zinc/43/17/94/130431794.db2.gz DWYQQKZKAJCJAB-FIXAYNGVSA-N 0 0 481.524 2.685 40 30 JFEBRN CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4cccc(C#N)c4)CO[C@H]23)cc1 ZINC000004235822 518374054 /nfs/dbraw/zinc/37/40/54/518374054.db2.gz JVGGBQQBRUWWEB-DOIPELPJSA-N 0 0 450.451 2.666 40 30 biogenic,in-vitro JFEBRN CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)cc1 ZINC000004235721 519837611 /nfs/dbraw/zinc/83/76/11/519837611.db2.gz PMCSRXQSAONIHV-YVNJGZBMSA-N 0 0 471.535 2.743 40 30 biogenic,in-vitro JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000019727525 519974271 /nfs/dbraw/zinc/97/42/71/519974271.db2.gz VUOUQQZXLUERCC-ONTRVFCTSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000035913023 520501668 /nfs/dbraw/zinc/50/16/68/520501668.db2.gz BBODAHSOYNAGOG-OACQNMCBSA-N 0 0 451.475 2.969 40 30 JFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCC#N ZINC000036476338 522006269 /nfs/dbraw/zinc/00/62/69/522006269.db2.gz LNLNDHKQGIYIEE-UWVJOHFNSA-N 0 0 453.196 2.951 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1OC ZINC000032505618 523886193 /nfs/dbraw/zinc/88/61/93/523886193.db2.gz XTCNPCPRPGULIJ-BFNGYNHWSA-N 0 0 482.530 2.826 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(OC)cc2)cc1 ZINC000032508323 523886580 /nfs/dbraw/zinc/88/65/80/523886580.db2.gz DUTUGOXBEHPZHU-LPDJZZSPSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1OC ZINC000032505612 523887215 /nfs/dbraw/zinc/88/72/15/523887215.db2.gz XTCNPCPRPGULIJ-WGICHRRSSA-N 0 0 482.530 2.826 40 30 JFEBRN N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 ZINC000016779074 526427708 /nfs/dbraw/zinc/42/77/08/526427708.db2.gz PZLILFOGOSDREX-WQVDJDJCSA-N 0 0 468.494 2.949 40 30 JFEBRN Cc1nn(-c2ccccc2)c(C)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000009583537 527536977 /nfs/dbraw/zinc/53/69/77/527536977.db2.gz RRMMPFCCYMJDBF-HZHRSRAPSA-N 0 0 484.538 2.864 40 30 JFEBRN N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)c1 ZINC000008296221 554564781 /nfs/dbraw/zinc/56/47/81/554564781.db2.gz DIBQQLHNLQPZBJ-FNAHDJPLSA-N 0 0 460.469 2.923 40 30 biogenic,in-vitro JFEBRN C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1 ZINC000009631132 555459589 /nfs/dbraw/zinc/45/95/89/555459589.db2.gz FHAAMWKNSNZVMW-LFVJCYFKSA-N 0 0 457.508 2.833 40 30 JFEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC ZINC000021085836 555849450 /nfs/dbraw/zinc/84/94/50/555849450.db2.gz WZIVLSRVZWUBCL-ZVBGSRNCSA-N 0 0 487.273 2.520 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C ZINC000012551624 556033527 /nfs/dbraw/zinc/03/35/27/556033527.db2.gz YYAHHFWAAQECFS-UFFVCSGVSA-N 0 0 463.336 2.687 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000012558798 556048971 /nfs/dbraw/zinc/04/89/71/556048971.db2.gz JWYROQJCPNVQOX-SSDVNMTOSA-N 0 0 453.300 2.680 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000012559490 556049988 /nfs/dbraw/zinc/04/99/88/556049988.db2.gz AUJGOYRBHHVQCE-WYMPLXKRSA-N 0 0 452.902 2.970 40 30 JFEBRN C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C ZINC000015890185 556061069 /nfs/dbraw/zinc/06/10/69/556061069.db2.gz XVGNCXGTKQLGAI-NKDKWEAWSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN N#Cc1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000012565964 556063528 /nfs/dbraw/zinc/06/35/28/556063528.db2.gz CDOBNPZFXKAJGK-LPYMAVHISA-N 0 0 463.972 2.553 40 30 JFEBRN CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930477 556180714 /nfs/dbraw/zinc/18/07/14/556180714.db2.gz LNLVNGRKHMAXPJ-NKPGLDSYSA-N 0 0 492.340 2.800 40 30 JFEBRN CCOc1ccc(NC(=O)C(NN)=C(C(=O)OC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000017216145 556242470 /nfs/dbraw/zinc/24/24/70/556242470.db2.gz NENMRBJMLICCCH-OHYMYOQYSA-N 0 0 457.874 2.598 40 30 JFEBRN CC[C@@]1(C)NC(=O)N(N=Cc2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000013101464 556301704 /nfs/dbraw/zinc/30/17/04/556301704.db2.gz YAXNXMGSIAEZFN-MHRHTVJOSA-N 0 0 490.494 2.734 40 30 JFEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 ZINC000030880041 556386411 /nfs/dbraw/zinc/38/64/11/556386411.db2.gz PWZWGNUVFGTEBA-SDHOMARFSA-N 0 0 466.626 2.981 40 30 biogenic,in-vitro JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000032505611 556439411 /nfs/dbraw/zinc/43/94/11/556439411.db2.gz JQBVHPMZNCGLEF-VLWKVARASA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000032505605 556439487 /nfs/dbraw/zinc/43/94/87/556439487.db2.gz JQBVHPMZNCGLEF-RLKXQLGISA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC ZINC000032507339 556440921 /nfs/dbraw/zinc/44/09/21/556440921.db2.gz PXZTYNAQGUSLEH-QSXARVNPSA-N 0 0 478.567 2.683 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000032634150 556455282 /nfs/dbraw/zinc/45/52/82/556455282.db2.gz QKJUYPIEAVOXFA-SQMCUVOGSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635332 556457167 /nfs/dbraw/zinc/45/71/67/556457167.db2.gz GIRYVIYAQPIGKW-YBZSAHNDSA-N 0 0 491.994 2.995 40 30 JFEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639592 556458565 /nfs/dbraw/zinc/45/85/65/556458565.db2.gz BDWDZSBWQAAXTG-QJGXAYKQSA-N 0 0 478.377 2.939 40 30 JFEBRN CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000253534194 560039923 /nfs/dbraw/zinc/03/99/23/560039923.db2.gz KQBCIGPPRFLKLS-BDNCSKKNSA-N 0 0 478.670 2.985 40 30 biogenic,in-vitro JFEBRN N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1 ZINC000077263739 560046455 /nfs/dbraw/zinc/04/64/55/560046455.db2.gz SERJIDAYUACJFH-PFBJBMPXSA-N 0 0 466.541 2.990 40 30 biogenic,in-vitro JFEBRN CN1C[C@H](NC(=O)c2ccc(C#N)cc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113351 560060503 /nfs/dbraw/zinc/06/05/03/560060503.db2.gz QUPUYRNWKOVHNH-DENIHFKCSA-N 0 0 468.504 2.900 40 30 biogenic,in-vitro JFEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC ZINC000059522981 569606532 /nfs/dbraw/zinc/60/65/32/569606532.db2.gz HYUAPNRTTDEMBD-NSMLUJKXSA-N 0 0 478.527 2.856 40 30 JFEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000033734416 569632670 /nfs/dbraw/zinc/63/26/70/569632670.db2.gz CNDJODCFGSDQDQ-CCMJGWDWSA-N 0 0 473.522 2.976 40 30 JFEBRN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]54)[C@@H]3C2=O)cc1 ZINC000033821767 569635595 /nfs/dbraw/zinc/63/55/95/569635595.db2.gz CYYRCAGFNPTTNN-PHVPAECOSA-N 0 0 485.496 2.940 40 30 JFEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]12 ZINC000068601753 569691432 /nfs/dbraw/zinc/69/14/32/569691432.db2.gz ANOWPNYPPUNRPF-IGTLWRBESA-N 0 0 472.534 2.878 40 30 JFEBRN C=CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3CC)c(=O)n2CC)SC1=S ZINC000100505329 569763114 /nfs/dbraw/zinc/76/31/14/569763114.db2.gz ATHOJAKOEJCWBN-DJTQBEGKSA-N 0 0 461.659 2.782 40 30 JFEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000100894577 569774609 /nfs/dbraw/zinc/77/46/09/569774609.db2.gz LLNQAVVFXKRRCO-GLEDVZQVSA-N 0 0 461.565 2.741 40 30 JFEBRN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973156 569778166 /nfs/dbraw/zinc/77/81/66/569778166.db2.gz DTYMKKPXCVTOHK-NXHAUGRDSA-N 0 0 453.567 2.794 40 30 JFEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100973148 569778225 /nfs/dbraw/zinc/77/82/25/569778225.db2.gz MBUVPTUCGXRVFP-NXHAUGRDSA-N 0 0 453.567 2.794 40 30 JFEBRN COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1 ZINC000036627715 569778944 /nfs/dbraw/zinc/77/89/44/569778944.db2.gz JRXDXXSHYCACCE-UHFFFAOYSA-N 0 0 454.508 2.855 40 30 JFEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301578 569790432 /nfs/dbraw/zinc/79/04/32/569790432.db2.gz CVMDJEQBEKJCOE-TWAXNNGESA-N 0 0 496.655 2.659 40 30 JFEBRN CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302560 569790536 /nfs/dbraw/zinc/79/05/36/569790536.db2.gz YKHFQGARLMIDKF-ZKACAFABSA-N 0 0 467.613 2.936 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302884 569790663 /nfs/dbraw/zinc/79/06/63/569790663.db2.gz YNANAQQKNIRQAE-DMPGYWOPSA-N 0 0 474.604 2.586 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309273 569791229 /nfs/dbraw/zinc/79/12/29/569791229.db2.gz YWZJKDBWBVCEFN-KSWXUPCASA-N 0 0 490.603 2.947 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1OC ZINC000101312164 569791799 /nfs/dbraw/zinc/79/17/99/569791799.db2.gz UYJURWCZAPVBBT-XXDZYSKCSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312718 569791889 /nfs/dbraw/zinc/79/18/89/569791889.db2.gz JZBWRLLXIOEVRS-GOQWEPIVSA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312788 569791894 /nfs/dbraw/zinc/79/18/94/569791894.db2.gz WPCRVHKMWPJINL-ZZLOOYEUSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1cccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313693 569792401 /nfs/dbraw/zinc/79/24/01/569792401.db2.gz UCHVAZXQNTWNDG-ZBMNEDONSA-N 0 0 476.576 2.557 40 30 JFEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316743 569792830 /nfs/dbraw/zinc/79/28/30/569792830.db2.gz YESBBYZHLSDHMS-JLBSRVSVSA-N 0 0 467.613 2.936 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318541 569793135 /nfs/dbraw/zinc/79/31/35/569793135.db2.gz HNJPVCDIHVJEPU-NSARFRHESA-N 0 0 460.577 2.544 40 30 JFEBRN C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(=O)OCC)CC4)[nH]c(=O)c32)cc1 ZINC000038828193 569808039 /nfs/dbraw/zinc/80/80/39/569808039.db2.gz PGAFSRCZWBQTTC-SFHVURJKSA-N 0 0 479.537 2.647 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000102009249 569808957 /nfs/dbraw/zinc/80/89/57/569808957.db2.gz AOQPAJRZSLJZRN-YIILKADPSA-N 0 0 473.522 2.506 40 30 JFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O ZINC000118930660 569863975 /nfs/dbraw/zinc/86/39/75/569863975.db2.gz ZWFYUBZSEAXTCZ-OKNABGGMSA-N 0 0 458.530 2.508 40 30 JFEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000138610490 569866034 /nfs/dbraw/zinc/86/60/34/569866034.db2.gz CNDJODCFGSDQDQ-FOPRYUNUSA-N 0 0 473.522 2.976 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222714745 569889309 /nfs/dbraw/zinc/88/93/09/569889309.db2.gz QGHMJHRYJPEJFL-IBGZPJMESA-N 0 0 457.596 2.637 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222887572 569893605 /nfs/dbraw/zinc/89/36/05/569893605.db2.gz OBDAWCFELDNDSK-GOSISDBHSA-N 0 0 487.597 2.919 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222963201 569895627 /nfs/dbraw/zinc/89/56/27/569895627.db2.gz JBFDOWHNTHWSKY-IBGZPJMESA-N 0 0 499.633 2.788 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000223292201 569906459 /nfs/dbraw/zinc/90/64/59/569906459.db2.gz VBMBIDGDNNKGOZ-CYBMUJFWSA-N 0 0 457.559 2.908 40 30 JFEBRN Fc1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c(F)c1 ZINC000408605281 569970697 /nfs/dbraw/zinc/97/06/97/569970697.db2.gz YCUKREUSRDDWOE-AFUMVMLFSA-N 0 0 471.468 2.529 40 30 JFEBRN C=CCSc1nnc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000225647333 570012265 /nfs/dbraw/zinc/01/22/65/570012265.db2.gz LCEODDVHWDZOOF-UHFFFAOYSA-N 0 0 457.559 2.909 40 30 JFEBRN COc1cc(C=NNc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(Br)c1O ZINC000408718451 570026105 /nfs/dbraw/zinc/02/61/05/570026105.db2.gz OWAKBSNAUZRAJT-FSJBWODESA-N 0 0 472.347 2.894 40 30 JFEBRN COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)ccc1OC(C)=O ZINC000408720880 570026666 /nfs/dbraw/zinc/02/66/66/570026666.db2.gz GXDFHKOFWLYBHF-AFUMVMLFSA-N 0 0 481.488 2.971 40 30 JFEBRN NS(=O)(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000408777444 570040509 /nfs/dbraw/zinc/04/05/09/570040509.db2.gz ZLXFMGVKDUVZAJ-SRZZPIQSSA-N 0 0 453.929 2.810 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245229559 570056057 /nfs/dbraw/zinc/05/60/57/570056057.db2.gz AUDLUJRNQFXMSF-XKWUTCFNSA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCN1C(=O)/C(=C\c2cc(Br)cc(I)c2O)C(=O)NC1=S ZINC000408902579 570069394 /nfs/dbraw/zinc/06/93/94/570069394.db2.gz KLAYWVURRBKQOB-UITAMQMPSA-N 0 0 493.120 2.572 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1OC ZINC000408921562 570077321 /nfs/dbraw/zinc/07/73/21/570077321.db2.gz CRYUYKWAOANPGM-RNHBDSLOSA-N 0 0 489.553 2.709 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC ZINC000408921559 570077384 /nfs/dbraw/zinc/07/73/84/570077384.db2.gz CRYUYKWAOANPGM-FQWPPLDYSA-N 0 0 489.553 2.709 40 30 JFEBRN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000251115790 570079380 /nfs/dbraw/zinc/07/93/80/570079380.db2.gz DBLZMVSNLDNBEL-NYUBLWNDSA-N 0 0 451.313 2.947 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=CC=Cc1ccccc1 ZINC000408943712 570083169 /nfs/dbraw/zinc/08/31/69/570083169.db2.gz GAGUTGZMZQZUKI-PLWQVJNLSA-N 0 0 494.548 2.872 40 30 JFEBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cccc(OC)c3OCC#N)sc2=N1 ZINC000409030727 570105722 /nfs/dbraw/zinc/10/57/22/570105722.db2.gz FKNKJYTVUHOJGY-QDUHJBTASA-N 0 0 489.553 2.709 40 30 JFEBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cccc(OCC#N)c3)sc2=N1 ZINC000409030524 570105773 /nfs/dbraw/zinc/10/57/73/570105773.db2.gz DRVVLTIKPZZUAU-QDUHJBTASA-N 0 0 459.527 2.701 40 30 JFEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O ZINC000409124229 570137070 /nfs/dbraw/zinc/13/70/70/570137070.db2.gz APAYEFBGDRHMHG-ZDLGFXPLSA-N 0 0 488.363 2.932 40 30 JFEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O ZINC000409126162 570137993 /nfs/dbraw/zinc/13/79/93/570137993.db2.gz NZWXIOWITRZBGX-RIYZIHGNSA-N 0 0 453.289 2.868 40 30 JFEBRN C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC ZINC000409127207 570138572 /nfs/dbraw/zinc/13/85/72/570138572.db2.gz QIHGMEGBSCYMII-LICLKQGHSA-N 0 0 497.367 2.918 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC ZINC000409133688 570141316 /nfs/dbraw/zinc/14/13/16/570141316.db2.gz MHYBKGJAFIVRRI-GXDHUFHOSA-N 0 0 473.288 2.995 40 30 JFEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)o1 ZINC000409134836 570141802 /nfs/dbraw/zinc/14/18/02/570141802.db2.gz OILJKNXJWVSZAO-YVLHZVERSA-N 0 0 462.578 2.751 40 30 JFEBRN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)o2)C1=O ZINC000409186245 570160723 /nfs/dbraw/zinc/16/07/23/570160723.db2.gz ZJSMKIQTRYVTOX-LICLKQGHSA-N 0 0 491.422 2.904 40 30 JFEBRN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(N)=O ZINC000409212235 570170511 /nfs/dbraw/zinc/17/05/11/570170511.db2.gz QHCDELOSUUGGSX-QQXSKIMKSA-N 0 0 482.589 2.561 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1 ZINC000409285407 570192391 /nfs/dbraw/zinc/19/23/91/570192391.db2.gz VYYDKISQRURMBQ-UHFFFAOYSA-N 0 0 494.689 2.775 40 30 JFEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O ZINC000409289088 570193413 /nfs/dbraw/zinc/19/34/13/570193413.db2.gz DSKAVPNZNNEJQE-UHFFFAOYSA-N 0 0 479.718 2.876 40 30 JFEBRN COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O ZINC000408549182 570194492 /nfs/dbraw/zinc/19/44/92/570194492.db2.gz QKUMFJCYMRXRNC-RQZCQDPDSA-N 0 0 470.279 2.965 40 30 JFEBRN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(CC(=O)OC)C2=O)cc1Br ZINC000408549669 570194747 /nfs/dbraw/zinc/19/47/47/570194747.db2.gz WOSKOEPDBBLBDQ-GHXNOFRVSA-N 0 0 474.105 2.842 40 30 JFEBRN CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000257617613 291482490 /nfs/dbraw/zinc/48/24/90/291482490.db2.gz XAEUKOBJPRGERY-OSGYNDJYSA-N 0 0 486.605 2.514 40 30 biogenic,in-vitro JFEBRN N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COc3ccccc3)C2)cc1 ZINC000004236173 194385336 /nfs/dbraw/zinc/38/53/36/194385336.db2.gz FVDLKCRRCLNPIY-PZJWPPBQSA-N 0 0 468.513 2.997 40 30 biogenic,in-vitro JFEBRN CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O ZINC000004766768 194397559 /nfs/dbraw/zinc/39/75/59/194397559.db2.gz CTBVQIHJBOGZKB-LPLGYCIKSA-N 0 0 473.522 2.594 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000004767017 194397836 /nfs/dbraw/zinc/39/78/36/194397836.db2.gz FMUVUXYZCIMLHG-ORPRQENYSA-N 0 0 472.494 2.706 40 30 JFEBRN C/C(=N\O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\O)C2)([N+](=O)[O-])CC[C@@]1(C)O ZINC000005731888 518468694 /nfs/dbraw/zinc/46/86/94/518468694.db2.gz CQBLHBRWIJWRDM-WEVQHNERSA-N 0 0 458.512 2.600 40 30 JFEBRN C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]12 ZINC000068601759 518668210 /nfs/dbraw/zinc/66/82/10/518668210.db2.gz ANOWPNYPPUNRPF-VUBNLECISA-N 0 0 472.534 2.878 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635330 518825013 /nfs/dbraw/zinc/82/50/13/518825013.db2.gz GIRYVIYAQPIGKW-DNRSRTTPSA-N 0 0 491.994 2.995 40 30 JFEBRN C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N1CCOCC1 ZINC000004237010 518975134 /nfs/dbraw/zinc/97/51/34/518975134.db2.gz AITXTPXSFGPIRW-FJPMOXAOSA-N 0 0 493.626 2.542 40 30 biogenic,in-vitro JFEBRN CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 ZINC000031158201 519756470 /nfs/dbraw/zinc/75/64/70/519756470.db2.gz UWRDCNVTKORVMI-QSQWZJICSA-N 0 0 460.479 2.523 40 30 biogenic,in-vitro JFEBRN CCOCCCn1c(=O)/c(=C\c2ccc(C(=O)OC)cc2)s/c1=C(/C#N)C(=O)c1ccccc1 ZINC000006233748 519899566 /nfs/dbraw/zinc/89/95/66/519899566.db2.gz XCLHSPMYXQMAOX-XONZCVNRSA-N 0 0 476.554 2.509 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000035898276 519973270 /nfs/dbraw/zinc/97/32/70/519973270.db2.gz ZJHLMHRYKWRQKJ-VQUVXCFPSA-N 0 0 487.549 2.897 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000020169153 519974210 /nfs/dbraw/zinc/97/42/10/519974210.db2.gz UAODTNFPIIUOGT-JBZDTAIVSA-N 0 0 473.522 2.594 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000035898277 519974318 /nfs/dbraw/zinc/97/43/18/519974318.db2.gz ZJHLMHRYKWRQKJ-XDCJIHQESA-N 0 0 487.549 2.897 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000035898353 520254890 /nfs/dbraw/zinc/25/48/90/520254890.db2.gz PTGJRCWJYMIUCT-XWRIVVANSA-N 0 0 457.523 2.975 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1 ZINC000004765258 523943511 /nfs/dbraw/zinc/94/35/11/523943511.db2.gz WARRYKJXSVMSHX-UPNLOYSTSA-N 0 0 487.549 2.982 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000020561199 523970556 /nfs/dbraw/zinc/97/05/56/523970556.db2.gz AOQPAJRZSLJZRN-JBZDTAIVSA-N 0 0 473.522 2.506 40 30 JFEBRN COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 ZINC000008665127 524450304 /nfs/dbraw/zinc/45/03/04/524450304.db2.gz DCCBULCOUKXNKQ-UXXKKSSQSA-N 0 0 481.530 2.882 40 30 JFEBRN Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009305958 524917319 /nfs/dbraw/zinc/91/73/19/524917319.db2.gz UFDWDPUQKYGNAJ-KAZKSYCSSA-N 0 0 453.586 2.510 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032639620 526951849 /nfs/dbraw/zinc/95/18/49/526951849.db2.gz HMUVNSOUVCMUKA-XJGHBGDUSA-N 0 0 480.951 2.749 40 30 JFEBRN C#CCOc1c(I)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC ZINC000008439107 554590455 /nfs/dbraw/zinc/59/04/55/554590455.db2.gz LIXNITUMZPVVMX-UKTHLTGXSA-N 0 0 496.326 2.515 40 30 JFEBRN CO/N=C(/C(=O)NN1C(=O)/C(=C\c2ccccn2)N=C1c1ccccc1)c1csc(NC(C)=O)c1 ZINC000008782798 554679853 /nfs/dbraw/zinc/67/98/53/554679853.db2.gz YGVOKKCQCPIFOS-LYJFCRBUSA-N 0 0 488.529 2.813 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020169158 555680131 /nfs/dbraw/zinc/68/01/31/555680131.db2.gz VCMCLBGSHOFJHZ-JBZDTAIVSA-N 0 0 473.522 2.594 40 30 JFEBRN COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014274428 555776463 /nfs/dbraw/zinc/77/64/63/555776463.db2.gz FRSIXOFNLHRCJH-UHFFFAOYSA-N 0 0 489.535 2.586 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)NCc3ccc(N4CCCC4)nc3)n2c2ccccc2c1=O ZINC000023101561 556008054 /nfs/dbraw/zinc/00/80/54/556008054.db2.gz WEOBJWGWXKJURL-UHFFFAOYSA-N 0 0 475.578 2.634 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(N2CCOCC2)n1 ZINC000016248182 556131091 /nfs/dbraw/zinc/13/10/91/556131091.db2.gz BGWANURRVMDOIN-SRZZPIQSSA-N 0 0 459.850 2.984 40 30 JFEBRN N#C[C@@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000025574730 556222252 /nfs/dbraw/zinc/22/22/52/556222252.db2.gz RLXHAGQSCGFSBO-RTBURBONSA-N 0 0 485.327 2.669 40 30 JFEBRN CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]23O)C1=O ZINC000031351601 556396069 /nfs/dbraw/zinc/39/60/69/556396069.db2.gz JAMGGIDPOXFRAM-XASYBOBESA-N 0 0 466.574 2.753 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC ZINC000032111758 556420476 /nfs/dbraw/zinc/42/04/76/556420476.db2.gz UXVWAKIOOLYPNL-NTEUORMPSA-N 0 0 470.288 2.808 40 30 JFEBRN O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1SCCO ZINC000032125033 556428707 /nfs/dbraw/zinc/42/87/07/556428707.db2.gz HTGLKHZRIZYUBM-HAHDFKILSA-N 0 0 496.553 2.890 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501472 556437047 /nfs/dbraw/zinc/43/70/47/556437047.db2.gz JPGVURIFFISNDN-KDAGDKNYSA-N 0 0 458.605 2.886 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1OC ZINC000032501595 556437116 /nfs/dbraw/zinc/43/71/16/556437116.db2.gz SOBZCSLDYIVXLZ-KJUJXBPXSA-N 0 0 492.594 2.725 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000032501594 556437124 /nfs/dbraw/zinc/43/71/24/556437124.db2.gz IZVXHFIBZOEZFM-UTBQXENNSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000032504196 556438616 /nfs/dbraw/zinc/43/86/16/556438616.db2.gz AWMZZSCRDQMJMV-NSUIDEHESA-N 0 0 460.577 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506448 556439901 /nfs/dbraw/zinc/43/99/01/556439901.db2.gz BLVRIXUZYDTCGT-LQOJKIOOSA-N 0 0 493.529 2.832 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507753 556442167 /nfs/dbraw/zinc/44/21/67/556442167.db2.gz ATLPCHAKKVVZCL-FCKOFNPBSA-N 0 0 494.978 2.745 40 30 JFEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)c1 ZINC000032507820 556442432 /nfs/dbraw/zinc/44/24/32/556442432.db2.gz IWDPBJPUGUSVQK-NZBXZTISSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507787 556442505 /nfs/dbraw/zinc/44/25/05/556442505.db2.gz FAWLKHRZHOUWQW-JFHYSVCESA-N 0 0 478.979 2.908 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639191 556457779 /nfs/dbraw/zinc/45/77/79/556457779.db2.gz QXCHDKYZDPQJSF-RNEAELQVSA-N 0 0 477.967 2.605 40 30 JFEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639561 556458535 /nfs/dbraw/zinc/45/85/35/556458535.db2.gz VVEDNRPZTZQMGU-WBWGMUNBSA-N 0 0 478.377 2.939 40 30 JFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639562 556458545 /nfs/dbraw/zinc/45/85/45/556458545.db2.gz FTMPUZRQXHHKHC-LTUGMUNRSA-N 0 0 464.350 2.693 40 30 JFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639596 556458557 /nfs/dbraw/zinc/45/85/57/556458557.db2.gz XYGFPMSTMABXKC-VTMPUIQDSA-N 0 0 478.377 2.939 40 30 JFEBRN COc1cc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc(OC)c1OC ZINC000035311292 563119963 /nfs/dbraw/zinc/11/99/63/563119963.db2.gz HEUUSRNWNZDYHI-UHFFFAOYSA-N 0 0 450.451 2.703 40 30 JFEBRN CN(C)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1Br ZINC000059418327 569603147 /nfs/dbraw/zinc/60/31/47/569603147.db2.gz FQEAZIGRTBGCCZ-HYARGMPZSA-N 0 0 475.395 2.583 40 30 JFEBRN Fc1ccccc1COc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000059418293 569603199 /nfs/dbraw/zinc/60/31/99/569603199.db2.gz FJXQBOSSPLQQFL-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN Fc1ccc(COc2cccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1 ZINC000059418294 569603206 /nfs/dbraw/zinc/60/32/06/569603206.db2.gz OGHYHDPWZUIYPH-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN Fc1ccccc1COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000059418295 569603210 /nfs/dbraw/zinc/60/32/10/569603210.db2.gz UWLFWABPGKJEIV-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000100918824 569775796 /nfs/dbraw/zinc/77/57/96/569775796.db2.gz IYWYLTJDNYWKNM-AYAKEVCGSA-N 0 0 465.578 2.960 40 30 JFEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301582 569790400 /nfs/dbraw/zinc/79/04/00/569790400.db2.gz CVMDJEQBEKJCOE-TZMHZFMESA-N 0 0 496.655 2.659 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304662 569790830 /nfs/dbraw/zinc/79/08/30/569790830.db2.gz YALAUCMPLTVYBW-ZBMNEDONSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304554 569790834 /nfs/dbraw/zinc/79/08/34/569790834.db2.gz LUBRUZPQBTYMDK-NSUIDEHESA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304664 569790851 /nfs/dbraw/zinc/79/08/51/569790851.db2.gz YALAUCMPLTVYBW-NZBXZTISSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304669 569790860 /nfs/dbraw/zinc/79/08/60/569790860.db2.gz YALAUCMPLTVYBW-XXDZYSKCSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304539 569790872 /nfs/dbraw/zinc/79/08/72/569790872.db2.gz AUPUUSNLOZXNEK-PPFPCCQSSA-N 0 0 464.540 2.687 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101308971 569791193 /nfs/dbraw/zinc/79/11/93/569791193.db2.gz ZVOPLZCMMKSODJ-SFEJASTKSA-N 0 0 460.577 2.938 40 30 JFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101310045 569791415 /nfs/dbraw/zinc/79/14/15/569791415.db2.gz HZAAFXZIIQHUTP-KONZYGLOSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310809 569791555 /nfs/dbraw/zinc/79/15/55/569791555.db2.gz XNRWXAYMQDMTDO-LHUFXSHWSA-N 0 0 467.613 2.820 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1OC ZINC000101312544 569791770 /nfs/dbraw/zinc/79/17/70/569791770.db2.gz LLRXCGYQJGOUTJ-ZZLOOYEUSA-N 0 0 460.577 2.856 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312556 569791801 /nfs/dbraw/zinc/79/18/01/569791801.db2.gz MDAZOQCOQYITFH-PKNAGCDMSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312717 569791855 /nfs/dbraw/zinc/79/18/55/569791855.db2.gz JZBWRLLXIOEVRS-NSUIDEHESA-N 0 0 460.577 2.938 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314836 569792590 /nfs/dbraw/zinc/79/25/90/569792590.db2.gz WQCANZBHAPGNCV-SJBDXFSSSA-N 0 0 471.576 2.650 40 30 JFEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316455 569792753 /nfs/dbraw/zinc/79/27/53/569792753.db2.gz ROVMBIYMEODJLI-STWLBSENSA-N 0 0 450.582 2.983 40 30 JFEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316748 569792810 /nfs/dbraw/zinc/79/28/10/569792810.db2.gz YESBBYZHLSDHMS-LHUFXSHWSA-N 0 0 467.613 2.936 40 30 JFEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317229 569792953 /nfs/dbraw/zinc/79/29/53/569792953.db2.gz ROVXNKUFXIBVFZ-HRDHQMLSSA-N 0 0 481.640 2.938 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318543 569793137 /nfs/dbraw/zinc/79/31/37/569793137.db2.gz HNJPVCDIHVJEPU-NSUIDEHESA-N 0 0 460.577 2.544 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318314 569793170 /nfs/dbraw/zinc/79/31/70/569793170.db2.gz DUIHGPNBKBLRFP-JLBSRVSVSA-N 0 0 467.613 2.820 40 30 JFEBRN N#Cc1ccccc1COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1I ZINC000038200250 569800805 /nfs/dbraw/zinc/80/08/05/569800805.db2.gz FLFFCNYIMLCHMS-INIZCTEOSA-N 0 0 471.258 2.918 40 30 JFEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104057915 569840096 /nfs/dbraw/zinc/84/00/96/569840096.db2.gz CRONVERWYNSTMA-MHTWAQMVSA-N 0 0 498.575 2.659 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000107724823 569857192 /nfs/dbraw/zinc/85/71/92/569857192.db2.gz RNUSRHSQPHPYFZ-FQEVSTJZSA-N 0 0 481.578 2.975 40 30 JFEBRN C#CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC ZINC000107858660 569857753 /nfs/dbraw/zinc/85/77/53/569857753.db2.gz ZBRAKOGZJMASPM-NVNXTCNLSA-N 0 0 489.278 2.942 40 30 JFEBRN CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000108876807 569859744 /nfs/dbraw/zinc/85/97/44/569859744.db2.gz YWLICOCXPNQJPC-QGZVFWFLSA-N 0 0 477.514 2.584 40 30 JFEBRN COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1 ZINC000144546331 569867742 /nfs/dbraw/zinc/86/77/42/569867742.db2.gz ZCBGLOAFJRYIIF-UHFFFAOYSA-N 0 0 482.587 2.727 40 30 JFEBRN Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222795014 569891240 /nfs/dbraw/zinc/89/12/40/569891240.db2.gz KFFFDNVASMVHDA-UHFFFAOYSA-N 0 0 455.536 2.589 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222869133 569893134 /nfs/dbraw/zinc/89/31/34/569893134.db2.gz SDLPUZVFRNFKGH-GOSISDBHSA-N 0 0 475.586 2.776 40 30 JFEBRN C=CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000224481686 569945828 /nfs/dbraw/zinc/94/58/28/569945828.db2.gz XSYAIYHRJICIDJ-UHFFFAOYSA-N 0 0 462.593 2.794 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000408593561 569965034 /nfs/dbraw/zinc/96/50/34/569965034.db2.gz BKMFROLARAYPGI-LJQANCHMSA-N 0 0 485.541 2.806 40 30 JFEBRN CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408729301 570028693 /nfs/dbraw/zinc/02/86/93/570028693.db2.gz DHRMLWGFAAHRFX-RQLGBQGVSA-N 0 0 464.543 2.937 40 30 JFEBRN Oc1ccc(I)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408733902 570029908 /nfs/dbraw/zinc/02/99/08/570029908.db2.gz RKJIEARPWJISRL-NDENLUEZSA-N 0 0 479.326 2.828 40 30 JFEBRN COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408754304 570035100 /nfs/dbraw/zinc/03/51/00/570035100.db2.gz MMHQPYCEYOJOGB-DJKKODMXSA-N 0 0 458.359 2.701 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccs1 ZINC000408765862 570037863 /nfs/dbraw/zinc/03/78/63/570037863.db2.gz BOZAKAFBDNHUGW-LVSKKATPSA-N 0 0 465.556 2.762 40 30 JFEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408769258 570038583 /nfs/dbraw/zinc/03/85/83/570038583.db2.gz MHIGLQYRSDVPAK-PHJXOXRPSA-N 0 0 464.568 2.872 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000408769910 570038718 /nfs/dbraw/zinc/03/87/18/570038718.db2.gz QLPMPHCKIISYKG-MTGKDYNDSA-N 0 0 465.556 2.762 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408799328 570044955 /nfs/dbraw/zinc/04/49/55/570044955.db2.gz KLOTYXCZQBKXCN-PZHBDVNGSA-N 0 0 477.517 2.840 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1 ZINC000408815734 570050447 /nfs/dbraw/zinc/05/04/47/570050447.db2.gz RXJCECUJIQEQRS-BARSGRSVSA-N 0 0 459.527 2.701 40 30 JFEBRN C=CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000251115795 570079357 /nfs/dbraw/zinc/07/93/57/570079357.db2.gz DBLZMVSNLDNBEL-WIRSXHRWSA-N 0 0 451.313 2.947 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=CC=Cc1ccccc1 ZINC000408943715 570083166 /nfs/dbraw/zinc/08/31/66/570083166.db2.gz GAGUTGZMZQZUKI-ZTHNPYSSSA-N 0 0 494.548 2.872 40 30 JFEBRN Cc1nnc([N-][NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@H]2C)n1N ZINC000408976111 570089931 /nfs/dbraw/zinc/08/99/31/570089931.db2.gz PLZBSSNJZURMDI-UVCDVLMNSA-N 0 0 455.567 3.412 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000408986221 570092367 /nfs/dbraw/zinc/09/23/67/570092367.db2.gz OTNIXYQRRLBYFI-RNHBDSLOSA-N 0 0 489.553 2.709 40 30 JFEBRN N#Cc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253398200 570096255 /nfs/dbraw/zinc/09/62/55/570096255.db2.gz GSJIVYSWSULRCH-LSQMVHIFSA-N 0 0 488.588 2.721 40 30 JFEBRN C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C(C(=O)OC)=C1C ZINC000409012674 570100050 /nfs/dbraw/zinc/10/00/50/570100050.db2.gz RGLXMQUTXOWIPH-DEDYPNTBSA-N 0 0 463.490 2.702 40 30 JFEBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccccc3OCC#N)sc2=N1 ZINC000409034261 570106238 /nfs/dbraw/zinc/10/62/38/570106238.db2.gz NAJILUYHYOOUSZ-MNJKBJKMSA-N 0 0 459.527 2.701 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC ZINC000409035786 570106567 /nfs/dbraw/zinc/10/65/67/570106567.db2.gz QFPRNUIQEWKRJG-FOOJEKODSA-N 0 0 488.565 2.819 40 30 JFEBRN C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1 ZINC000409040403 570107305 /nfs/dbraw/zinc/10/73/05/570107305.db2.gz UCOWTCUKDCMEKA-BTZCDPCDSA-N 0 0 458.539 2.810 40 30 JFEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O ZINC000409052827 570110551 /nfs/dbraw/zinc/11/05/51/570110551.db2.gz AVDNVEYGIIAVHA-NTEUORMPSA-N 0 0 471.272 2.903 40 30 JFEBRN CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC ZINC000409085856 570123207 /nfs/dbraw/zinc/12/32/07/570123207.db2.gz SUAGNEOOABIGTA-WJDWOHSUSA-N 0 0 463.508 2.595 40 30 JFEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)S1 ZINC000409087222 570123520 /nfs/dbraw/zinc/12/35/20/570123520.db2.gz BIRLXHKIIWMWHS-ATVHPVEESA-N 0 0 477.535 2.985 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O ZINC000409114073 570133260 /nfs/dbraw/zinc/13/32/60/570133260.db2.gz IMQDJJSZNQCPCC-UHFFFAOYSA-N 0 0 466.357 2.770 40 30 JFEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC ZINC000409125453 570137713 /nfs/dbraw/zinc/13/77/13/570137713.db2.gz AKSGNSKKQHRJHN-SFQUDFHCSA-N 0 0 464.927 2.646 40 30 JFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C1=O ZINC000409129981 570139690 /nfs/dbraw/zinc/13/96/90/570139690.db2.gz HWQWKBRLUBHWSA-NTEUORMPSA-N 0 0 453.289 2.868 40 30 JFEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O ZINC000409140804 570144509 /nfs/dbraw/zinc/14/45/09/570144509.db2.gz SOLUBQKXUKBXAO-MFOYZWKCSA-N 0 0 476.352 2.836 40 30 JFEBRN CCOc1ccc(N2C(=O)C(=Cc3ccc(CN(CCC#N)S(C)(=O)=O)o3)NC2=S)cc1 ZINC000409147194 570147593 /nfs/dbraw/zinc/14/75/93/570147593.db2.gz VGCJNAIGHUHKMS-UYRXBGFRSA-N 0 0 474.564 2.616 40 30 JFEBRN C=CCc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1O ZINC000409217406 570173233 /nfs/dbraw/zinc/17/32/33/570173233.db2.gz UINULJGBOQLOGR-XYGWBWBKSA-N 0 0 461.526 2.762 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccccc1O ZINC000408545221 570192649 /nfs/dbraw/zinc/19/26/49/570192649.db2.gz ZRZDNWXKKYKJBY-UHFFFAOYSA-N 0 0 495.521 2.666 40 30 JFEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O ZINC000409322261 570201320 /nfs/dbraw/zinc/20/13/20/570201320.db2.gz IRMKSWGFBFFPLA-UHFFFAOYSA-N 0 0 473.327 2.866 40 30 JFEBRN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564699 570202776 /nfs/dbraw/zinc/20/27/76/570202776.db2.gz DTLVSSCUHORLGS-PRPYNDMISA-N 0 0 486.322 2.992 40 30 JFEBRN N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)CC2)cc1 ZINC000001324786 194085770 /nfs/dbraw/zinc/08/57/70/194085770.db2.gz WUVBTAGTWUXANO-UHFFFAOYSA-N 0 0 472.484 2.985 40 30 JFEBRN N#Cc1cccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[nH]3)CC2)c1 ZINC000001355303 194100883 /nfs/dbraw/zinc/10/08/83/194100883.db2.gz DFGXCYMLFBZWOL-UHFFFAOYSA-N 0 0 472.484 2.985 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1 ZINC000004762670 194396467 /nfs/dbraw/zinc/39/64/67/194396467.db2.gz AKYMVJSQYVFXRS-MMACOIQUSA-N 0 0 457.523 2.973 40 30 JFEBRN N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000012618453 195055838 /nfs/dbraw/zinc/05/58/38/195055838.db2.gz LYICLHOIRNPYAM-GSZSMBBOSA-N 0 0 493.491 2.913 40 30 JFEBRN Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000096306659 130057389 /nfs/dbraw/zinc/05/73/89/130057389.db2.gz HATSXDOJYVKRRB-KIBLKLHPSA-N 0 0 458.856 2.860 40 30 JFEBRN C=CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1)S(C)(=O)=O ZINC000044886540 518806735 /nfs/dbraw/zinc/80/67/35/518806735.db2.gz OCEQOERSFPMYIO-UHFFFAOYSA-N 0 0 493.607 2.684 40 30 JFEBRN CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000013564883 519687806 /nfs/dbraw/zinc/68/78/06/519687806.db2.gz IWCXRSFXFKSHCM-QFIPXVFZSA-N 0 0 455.509 2.681 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC ZINC000035898390 519973510 /nfs/dbraw/zinc/97/35/10/519973510.db2.gz VUOUQQZXLUERCC-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000033834415 519973678 /nfs/dbraw/zinc/97/36/78/519973678.db2.gz KDVNIXAUVRVGPH-PDXHDDNESA-N 0 0 470.566 2.945 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000035913022 520500394 /nfs/dbraw/zinc/50/03/94/520500394.db2.gz BBODAHSOYNAGOG-CCMJGWDWSA-N 0 0 451.475 2.969 40 30 JFEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000009612958 520784529 /nfs/dbraw/zinc/78/45/29/520784529.db2.gz BTZLGPPJQQNBJT-CJLVFECKSA-N 0 0 461.544 2.908 40 30 JFEBRN CCOc1ccc(/C=N/OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC ZINC000021191918 520854046 /nfs/dbraw/zinc/85/40/46/520854046.db2.gz CTCAHJKUHWJTQE-BUVRLJJBSA-N 0 0 495.985 2.631 40 30 JFEBRN CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000015305173 521463794 /nfs/dbraw/zinc/46/37/94/521463794.db2.gz NJVCSNUXJCVVAG-VWOFGYOZSA-N 0 0 471.535 2.888 40 30 JFEBRN COc1cc(C=Nn2cnnc2N=NCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000033826577 522007775 /nfs/dbraw/zinc/00/77/75/522007775.db2.gz POFIWJXBRPBNRE-AJMGHOAOSA-N 0 0 470.486 2.658 40 30 JFEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc(I)c1OC ZINC000032170396 522008800 /nfs/dbraw/zinc/00/88/00/522008800.db2.gz WZIVLSRVZWUBCL-NKVSQWTQSA-N 0 0 487.273 2.520 40 30 JFEBRN COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3ccc(C)o3)[nH]1)CC2 ZINC000020407278 523030058 /nfs/dbraw/zinc/03/00/58/523030058.db2.gz ZRUIDDLOEFOIRS-LSHDLFTRSA-N 0 0 456.528 2.846 40 30 JFEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000012042052 523288668 /nfs/dbraw/zinc/28/86/68/523288668.db2.gz LLNQAVVFXKRRCO-QCLNCQLRSA-N 0 0 461.565 2.741 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2OC)cc1 ZINC000032506927 523886183 /nfs/dbraw/zinc/88/61/83/523886183.db2.gz AANVFWJUOJNCQO-NSARFRHESA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501473 523943375 /nfs/dbraw/zinc/94/33/75/523943375.db2.gz JPGVURIFFISNDN-QPBJCBRQSA-N 0 0 458.605 2.886 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000020561260 523969537 /nfs/dbraw/zinc/96/95/37/523969537.db2.gz RQIGHGYBKMDHIW-JBZDTAIVSA-N 0 0 473.522 2.506 40 30 JFEBRN Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009305956 524916021 /nfs/dbraw/zinc/91/60/21/524916021.db2.gz UFDWDPUQKYGNAJ-MXGJDTRZSA-N 0 0 453.586 2.510 40 30 JFEBRN O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)NCc1ccco1 ZINC000020479681 527050449 /nfs/dbraw/zinc/05/04/49/527050449.db2.gz RMFNIIDNAPFAEO-FBCYGCLPSA-N 0 0 451.306 2.720 40 30 JFEBRN O=C1c2ccccc2[C@@H](NS(=O)(=O)c2cccs2)C=C1NS(=O)(=O)c1ccccc1 ZINC000011615783 527137220 /nfs/dbraw/zinc/13/72/20/527137220.db2.gz DSEDBNQTBJHYRR-KRWDZBQOSA-N 0 0 460.558 2.826 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032508216 527221136 /nfs/dbraw/zinc/22/11/36/527221136.db2.gz DYVRNTQTQDFUOD-GREVDYEHSA-N 0 0 464.952 2.913 40 30 JFEBRN C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000000627833 553715449 /nfs/dbraw/zinc/71/54/49/553715449.db2.gz AWIYPVHPQAAOKG-MOBKVPTQSA-N 0 0 485.565 2.701 40 30 JFEBRN N#CCCN(CCC#N)c1ccc(/C=C2/N=C(CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000001625375 553981127 /nfs/dbraw/zinc/98/11/27/553981127.db2.gz ZUGCHGMIXIPYQE-RCCKNPSSSA-N 0 0 453.458 2.913 40 30 JFEBRN C=CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC ZINC000005541923 554491965 /nfs/dbraw/zinc/49/19/65/554491965.db2.gz FKUGPXAADQCKAD-KSZLKVKMSA-N 0 0 468.502 2.783 40 30 JFEBRN CC(C)N1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1 ZINC000006559629 554551670 /nfs/dbraw/zinc/55/16/70/554551670.db2.gz CMEXLSYDKQSKPF-UHFFFAOYSA-N 0 0 474.608 2.659 40 30 JFEBRN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000009096753 554895167 /nfs/dbraw/zinc/89/51/67/554895167.db2.gz ZDOKERKCEGSCCA-CJLVFECKSA-N 0 0 461.544 2.908 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2c2ccccc2c1=O ZINC000009441152 555211895 /nfs/dbraw/zinc/21/18/95/555211895.db2.gz FVXPQRSHPNCOKK-UHFFFAOYSA-N 0 0 461.463 2.741 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCc1ccccc1 ZINC000010041132 555605588 /nfs/dbraw/zinc/60/55/88/555605588.db2.gz JTKRYOGBTBWYOG-UHFFFAOYSA-N 0 0 481.578 2.820 40 30 JFEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12c1ccccc1N(C(C)=O)C2=O ZINC000010326311 555684882 /nfs/dbraw/zinc/68/48/82/555684882.db2.gz BOMWXXXTPVTSSX-CBZJRKILSA-N 0 0 472.497 2.982 40 30 JFEBRN COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(C#N)cc1 ZINC000015676454 555937832 /nfs/dbraw/zinc/93/78/32/555937832.db2.gz IQCZDRDEUGQGJB-FQEVSTJZSA-N 0 0 470.938 2.745 40 30 biogenic,in-vitro JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000012551648 556033613 /nfs/dbraw/zinc/03/36/13/556033613.db2.gz HGWDACKEPMWMCA-WYMPLXKRSA-N 0 0 452.902 2.970 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 ZINC000012558771 556048928 /nfs/dbraw/zinc/04/89/28/556048928.db2.gz KPGYSSXQSPMHQX-WYMPLXKRSA-N 0 0 497.353 2.699 40 30 JFEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O ZINC000017214726 556242141 /nfs/dbraw/zinc/24/21/41/556242141.db2.gz KFDJXIPHCKWCHN-BCXSDKCESA-N 0 0 491.548 2.748 40 30 JFEBRN CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013085090 556282830 /nfs/dbraw/zinc/28/28/30/556282830.db2.gz DRYZRNIMVJMDBQ-QFIPXVFZSA-N 0 0 451.502 2.557 40 30 JFEBRN CCOC(=O)[C@]1(O)CS/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1Cc1ccccc1 ZINC000028627909 556337505 /nfs/dbraw/zinc/33/75/05/556337505.db2.gz CTMWEMRJZUWZDI-QQYUXEJHSA-N 0 0 466.563 2.973 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019723288 556361905 /nfs/dbraw/zinc/36/19/05/556361905.db2.gz AZXWJLVXOCIIBY-ONTRVFCTSA-N 0 0 457.523 2.888 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1OC ZINC000032501596 556437077 /nfs/dbraw/zinc/43/70/77/556437077.db2.gz SOBZCSLDYIVXLZ-HGMSKCIOSA-N 0 0 492.594 2.725 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000032503796 556438042 /nfs/dbraw/zinc/43/80/42/556438042.db2.gz JOHHBXOZHZEYPR-SJBDXFSSSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000032504208 556438581 /nfs/dbraw/zinc/43/85/81/556438581.db2.gz FCSABALGMWOICV-MVYQIASVSA-N 0 0 460.577 2.856 40 30 JFEBRN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506549 556439961 /nfs/dbraw/zinc/43/99/61/556439961.db2.gz GSLURDASGIFKKC-FKHYLUAHSA-N 0 0 476.420 2.972 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000032507020 556440589 /nfs/dbraw/zinc/44/05/89/556440589.db2.gz HODBBEFBMDXARC-MVYQIASVSA-N 0 0 460.577 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000032634149 556455286 /nfs/dbraw/zinc/45/52/86/556455286.db2.gz QKJUYPIEAVOXFA-NUQINZOXSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635331 556457172 /nfs/dbraw/zinc/45/71/72/556457172.db2.gz GIRYVIYAQPIGKW-HKKHXYRBSA-N 0 0 491.994 2.995 40 30 JFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639563 556458551 /nfs/dbraw/zinc/45/85/51/556458551.db2.gz FTMPUZRQXHHKHC-YXEAAEFPSA-N 0 0 464.350 2.693 40 30 JFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639607 556458854 /nfs/dbraw/zinc/45/88/54/556458854.db2.gz WQCUBQUTWIOBRG-YXEAAEFPSA-N 0 0 464.350 2.549 40 30 JFEBRN C=C1C[C@@H]2[C@@](C)([C@H](OC(C)=O)C[C@H]3[C@]2(C)[C@@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C ZINC000035270721 560086872 /nfs/dbraw/zinc/08/68/72/560086872.db2.gz CFNGSKADTXWJDG-MZWSWCGWSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN C=C1C[C@@H]2[C@@](C)([C@H](OC(C)=O)C[C@H]3[C@]2(C)[C@@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C ZINC000035270717 560086877 /nfs/dbraw/zinc/08/68/77/560086877.db2.gz CFNGSKADTXWJDG-SEHQBGBGSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN O=[N+]([O-])c1cc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCOCC4)n3)o2)ccc1Cl ZINC000059514507 569606463 /nfs/dbraw/zinc/60/64/63/569606463.db2.gz HEROVORFDFPHFI-ZVHZXABRSA-N 0 0 498.931 3.576 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Br)c2Br)C(=O)NC1=S ZINC000059565729 569606915 /nfs/dbraw/zinc/60/69/15/569606915.db2.gz IBFXYEPZAPVIJD-VMPITWQZSA-N 0 0 476.146 2.739 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033746308 569633460 /nfs/dbraw/zinc/63/34/60/569633460.db2.gz XZCQZFOGFNGWNL-FQEVSTJZSA-N 0 0 497.577 2.676 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000033834283 569635977 /nfs/dbraw/zinc/63/59/77/569635977.db2.gz UAODTNFPIIUOGT-XFPJRNFQSA-N 0 0 473.522 2.594 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834399 569636003 /nfs/dbraw/zinc/63/60/03/569636003.db2.gz ZVMZAFXRCUUXLX-MJWYBRSISA-N 0 0 472.494 2.788 40 30 JFEBRN C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(=O)NC1CCCCC1 ZINC000033886848 569637083 /nfs/dbraw/zinc/63/70/83/569637083.db2.gz DVFULBWWHPBWFQ-JVBZFUELSA-N 0 0 489.544 2.658 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000033939967 569639334 /nfs/dbraw/zinc/63/93/34/569639334.db2.gz HHMWXHFPVQMVCO-IQLOBPINSA-N 0 0 477.605 2.724 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000034706256 569649550 /nfs/dbraw/zinc/64/95/50/569649550.db2.gz FDBWGZRAOYDOBP-VQUVXCFPSA-N 0 0 495.528 2.986 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1 ZINC000034763140 569658119 /nfs/dbraw/zinc/65/81/19/569658119.db2.gz IGSZUFHOIRRGMR-NXLXSZEBSA-N 0 0 485.487 2.765 40 30 JFEBRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000077285854 569705485 /nfs/dbraw/zinc/70/54/85/569705485.db2.gz QODVCCAEPMVWNP-JNQJZLCISA-N 0 0 450.959 2.688 40 30 in-vitro JFEBRN CO[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 ZINC000085953424 569716786 /nfs/dbraw/zinc/71/67/86/569716786.db2.gz GVFFJRUJPVCVQQ-DBOLQNLKSA-N 0 0 470.565 2.933 40 30 JFEBRN C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1 ZINC000100499482 569762631 /nfs/dbraw/zinc/76/26/31/569762631.db2.gz OSTZYLLMVWRSPJ-RSFSRFMPSA-N 0 0 492.651 2.775 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC ZINC000101300234 569790243 /nfs/dbraw/zinc/79/02/43/569790243.db2.gz ADIVBDHCOBZHBD-LCQAGCGISA-N 0 0 489.619 2.614 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300219 569790246 /nfs/dbraw/zinc/79/02/46/569790246.db2.gz FGGDHHWEZWUSLZ-NSUIDEHESA-N 0 0 459.593 2.605 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1OC ZINC000101302062 569790512 /nfs/dbraw/zinc/79/05/12/569790512.db2.gz LKVSBYIEEDYINV-KSWXUPCASA-N 0 0 474.604 2.852 40 30 JFEBRN COc1ccc(CCN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302775 569790620 /nfs/dbraw/zinc/79/06/20/569790620.db2.gz CEKQOPNNZVISNZ-WNJSPFFUSA-N 0 0 458.605 2.968 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302887 569790660 /nfs/dbraw/zinc/79/06/60/569790660.db2.gz YNANAQQKNIRQAE-UETBGBBNSA-N 0 0 474.604 2.586 40 30 JFEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303585 569790747 /nfs/dbraw/zinc/79/07/47/569790747.db2.gz ABDQLHXRZDLYPM-SQMCUVOGSA-N 0 0 474.004 2.775 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305908 569790934 /nfs/dbraw/zinc/79/09/34/569790934.db2.gz NJFSBOVWMUDLPK-MYSGOMSKSA-N 0 0 453.586 2.511 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101308974 569791157 /nfs/dbraw/zinc/79/11/57/569791157.db2.gz ZVOPLZCMMKSODJ-LPDJZZSPSA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1OC ZINC000101312537 569791739 /nfs/dbraw/zinc/79/17/39/569791739.db2.gz LLRXCGYQJGOUTJ-ZBMNEDONSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1OC ZINC000101312161 569791753 /nfs/dbraw/zinc/79/17/53/569791753.db2.gz UYJURWCZAPVBBT-ZBMNEDONSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312715 569791766 /nfs/dbraw/zinc/79/17/66/569791766.db2.gz JZBWRLLXIOEVRS-NSARFRHESA-N 0 0 460.577 2.938 40 30 JFEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315466 569792660 /nfs/dbraw/zinc/79/26/60/569792660.db2.gz BDAMGRQRYNZXAH-XTHZKXGESA-N 0 0 450.532 2.847 40 30 JFEBRN CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1 ZINC000102612470 569814552 /nfs/dbraw/zinc/81/45/52/569814552.db2.gz LLRUTLAOPLLMJV-VHBBHFJJSA-N 0 0 456.564 2.529 40 30 JFEBRN Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCCC1 ZINC000102963005 569830246 /nfs/dbraw/zinc/83/02/46/569830246.db2.gz MNXKPDDPYKACEN-YIHBBQGESA-N 0 0 481.524 2.934 40 30 JFEBRN COc1ccccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000103027012 569831982 /nfs/dbraw/zinc/83/19/82/569831982.db2.gz QGTLUFKYZVMETP-JUUUUTHISA-N 0 0 463.581 2.976 40 30 JFEBRN CCOc1ccc(NC(=O)C(NN)=C(C(=O)OC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000104297267 569844929 /nfs/dbraw/zinc/84/49/29/569844929.db2.gz NENMRBJMLICCCH-KDDXFAOSSA-N 0 0 457.874 2.598 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000104390249 569845598 /nfs/dbraw/zinc/84/55/98/569845598.db2.gz ZXYDQQBNAJVTFQ-HSALFYBXSA-N 0 0 456.538 2.544 40 30 JFEBRN COC(=O)CSCC(=O)[C@@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)C1 ZINC000118918415 569863292 /nfs/dbraw/zinc/86/32/92/569863292.db2.gz RSOVQQJKSMPCRP-JMGABAKFSA-N 0 0 450.597 2.696 40 30 JFEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C ZINC000118926811 569863766 /nfs/dbraw/zinc/86/37/66/569863766.db2.gz XOQOMKHSENZMAZ-OFVQGWEESA-N 0 0 495.410 2.892 40 30 JFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)Cn1c(=O)[nH]cc(F)c1=O ZINC000118930659 569863958 /nfs/dbraw/zinc/86/39/58/569863958.db2.gz ZWFYUBZSEAXTCZ-AKMMBRPZSA-N 0 0 458.530 2.508 40 30 JFEBRN CCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000169682510 569871016 /nfs/dbraw/zinc/87/10/16/569871016.db2.gz RVOHFQLIULTWCK-KNOCVWDGSA-N 0 0 487.590 2.800 40 30 JFEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 ZINC000222720984 569889500 /nfs/dbraw/zinc/88/95/00/569889500.db2.gz FBRIFASGKQMROS-UHFFFAOYSA-N 0 0 463.404 2.983 40 30 JFEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O ZINC000224587316 569949620 /nfs/dbraw/zinc/94/96/20/569949620.db2.gz ILZFDJWGYSATTP-UHFFFAOYSA-N 0 0 488.562 2.974 40 30 JFEBRN C=CCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 ZINC000225805147 570022756 /nfs/dbraw/zinc/02/27/56/570022756.db2.gz KGWKKQYIUKUJBQ-UHFFFAOYSA-N 0 0 470.598 2.772 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3cc(C)cc([N+](=O)[O-])c3C)o2)nc(N2CCOCC2)n1 ZINC000408718212 570026082 /nfs/dbraw/zinc/02/60/82/570026082.db2.gz BMDWAJZFQHTHIT-WSDLNYQXSA-N 0 0 453.459 2.948 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)nc(N2CCOCC2)n1 ZINC000408718560 570026090 /nfs/dbraw/zinc/02/60/90/570026090.db2.gz YLTZUKZMJCHNLG-WSDLNYQXSA-N 0 0 453.459 2.948 40 30 JFEBRN O=[N+]([O-])c1cc(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)ccc1Cl ZINC000408718199 570026096 /nfs/dbraw/zinc/02/60/96/570026096.db2.gz AGRUSBCVZWLPBR-ZVHZXABRSA-N 0 0 468.905 2.750 40 30 JFEBRN COc1cc(CN=Nc2ncc(F)c(N3CCCC3)n2)cc(I)c1O ZINC000226094628 570037179 /nfs/dbraw/zinc/03/71/79/570037179.db2.gz ITDNLXOGCFAASN-ZBKNUEDVSA-N 0 0 457.247 2.981 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(C)=O ZINC000408764193 570037565 /nfs/dbraw/zinc/03/75/65/570037565.db2.gz WIXYROSYZNTOFK-VXLYETTFSA-N 0 0 488.303 2.846 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1cccs1 ZINC000408764846 570037844 /nfs/dbraw/zinc/03/78/44/570037844.db2.gz AHFJUTXLXABYAK-MTGKDYNDSA-N 0 0 495.582 2.771 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000408769200 570038529 /nfs/dbraw/zinc/03/85/29/570038529.db2.gz LUMURFHDQPTZJN-FBHQFGEZSA-N 0 0 494.594 2.880 40 30 JFEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408769257 570038576 /nfs/dbraw/zinc/03/85/76/570038576.db2.gz MHIGLQYRSDVPAK-LUDQZLGDSA-N 0 0 464.568 2.872 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408799327 570044936 /nfs/dbraw/zinc/04/49/36/570044936.db2.gz KLOTYXCZQBKXCN-FBHQFGEZSA-N 0 0 477.517 2.840 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408804759 570046948 /nfs/dbraw/zinc/04/69/48/570046948.db2.gz HHLZTOJDWAJGAU-PZHBDVNGSA-N 0 0 477.517 2.840 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408819940 570051612 /nfs/dbraw/zinc/05/16/12/570051612.db2.gz ZLQMNLCJTZTOLA-PZHBDVNGSA-N 0 0 477.517 2.840 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000245229851 570056170 /nfs/dbraw/zinc/05/61/70/570056170.db2.gz HHMWXHFPVQMVCO-SSKCJALSSA-N 0 0 477.605 2.724 40 30 JFEBRN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408888509 570065073 /nfs/dbraw/zinc/06/50/73/570065073.db2.gz WHMCWYDWQPXVCW-KGENOOAVSA-N 0 0 491.503 2.684 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408921380 570077336 /nfs/dbraw/zinc/07/73/36/570077336.db2.gz BYCFUQNXWGIJKH-FQWPPLDYSA-N 0 0 489.553 2.709 40 30 JFEBRN COc1ccc(Cl)cc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000408974170 570089353 /nfs/dbraw/zinc/08/93/53/570089353.db2.gz WGOAXOQSCOLBAM-QPSGOUHRSA-N 0 0 484.816 3.501 40 30 JFEBRN Cc1nnc([N-][NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@H]3C)cc2N2CCCC[C@@H]2C)n1N ZINC000408976109 570089924 /nfs/dbraw/zinc/08/99/24/570089924.db2.gz PLZBSSNJZURMDI-RQOMLVBQSA-N 0 0 455.567 3.412 40 30 JFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(I)c2)C1=O ZINC000409087335 570123640 /nfs/dbraw/zinc/12/36/40/570123640.db2.gz YJEMATXQVHUABK-WQLSENKSSA-N 0 0 473.288 2.955 40 30 JFEBRN C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I ZINC000409101351 570128586 /nfs/dbraw/zinc/12/85/86/570128586.db2.gz BIVSAYGGJLWVMD-GMROUXNLSA-N 0 0 471.272 2.901 40 30 JFEBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(C#N)cc1 ZINC000409149462 570148669 /nfs/dbraw/zinc/14/86/69/570148669.db2.gz GYPKQBMIIZQKGJ-UHFFFAOYSA-N 0 0 472.320 2.823 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409298122 570195962 /nfs/dbraw/zinc/19/59/62/570195962.db2.gz NLNJDHSHWYCWLY-UHFFFAOYSA-N 0 0 485.338 2.587 40 30 JFEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O ZINC000409316564 570200378 /nfs/dbraw/zinc/20/03/78/570200378.db2.gz LMISLMBZBJQZFQ-UHFFFAOYSA-N 0 0 488.298 2.766 40 30 JFEBRN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564698 570202757 /nfs/dbraw/zinc/20/27/57/570202757.db2.gz DTLVSSCUHORLGS-OTPBECDQSA-N 0 0 486.322 2.992 40 30 JFEBRN CN1CCc2c(C#N)c(NC(=O)CN3c4ccc(Br)cc4C(=O)C3=O)sc2C1 ZINC000408583478 570207258 /nfs/dbraw/zinc/20/72/58/570207258.db2.gz UXJLAXDNALPGCW-UHFFFAOYSA-N 0 0 459.325 2.538 40 30 JFEBRN C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@@H]3[C@@]2(C)[C@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C ZINC000247930159 291478923 /nfs/dbraw/zinc/47/89/23/291478923.db2.gz CFNGSKADTXWJDG-IGDCSIIBSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000257617614 291482486 /nfs/dbraw/zinc/48/24/86/291482486.db2.gz XAEUKOBJPRGERY-YBIOQNDJSA-N 0 0 486.605 2.514 40 30 biogenic,in-vitro JFEBRN CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 ZINC000257617612 291482491 /nfs/dbraw/zinc/48/24/91/291482491.db2.gz XAEUKOBJPRGERY-FIVPZVLXSA-N 0 0 486.605 2.514 40 30 biogenic,in-vitro JFEBRN O=[N+]([O-])c1ccccc1/C=C/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003254057 194252699 /nfs/dbraw/zinc/25/26/99/194252699.db2.gz LYNRREBRTRKFQU-XNPADOQNSA-N 0 0 475.552 2.601 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1 ZINC000003362101 194301082 /nfs/dbraw/zinc/30/10/82/194301082.db2.gz IGSZUFHOIRRGMR-JAGIGGSZSA-N 0 0 485.487 2.765 40 30 JFEBRN C=CCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCc1ccccc1 ZINC000003377557 194308339 /nfs/dbraw/zinc/30/83/39/194308339.db2.gz LGIZRKKCVZDPFU-LZGJLGATSA-N 0 0 481.524 2.559 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)n2c2ccccc2c1=O ZINC000003445531 194326967 /nfs/dbraw/zinc/32/69/67/194326967.db2.gz FTORBNADWVAZFI-UHFFFAOYSA-N 0 0 480.525 2.559 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1 ZINC000004762652 194396221 /nfs/dbraw/zinc/39/62/21/194396221.db2.gz AKYMVJSQYVFXRS-YFZFPPMRSA-N 0 0 457.523 2.973 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000004766278 194397345 /nfs/dbraw/zinc/39/73/45/194397345.db2.gz JQVJNXWRJGKHCQ-FSJXIACGSA-N 0 0 495.528 2.904 40 30 JFEBRN CN1C(=O)C(=Cc2cc(Br)c(OCC#N)c(Br)c2)C(=O)N(C)C1=S ZINC000059139389 195392515 /nfs/dbraw/zinc/39/25/15/195392515.db2.gz MBOXWSAVTSODCQ-UHFFFAOYSA-N 0 0 473.146 2.713 40 30 JFEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)OCC ZINC000059139925 195392963 /nfs/dbraw/zinc/39/29/63/195392963.db2.gz WZZKEUCDAQUFEI-UHFFFAOYSA-N 0 0 481.368 2.718 40 30 JFEBRN Cc1cccc(Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000096306654 130057375 /nfs/dbraw/zinc/05/73/75/130057375.db2.gz OXDMGQXGHSCJSZ-WYMPLXKRSA-N 0 0 481.354 2.999 40 30 JFEBRN C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222445 518278037 /nfs/dbraw/zinc/27/80/37/518278037.db2.gz QSHSDKXXYKPVEG-GBMMWRDOSA-N 0 0 471.579 2.543 40 30 biogenic,in-vitro JFEBRN C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(/C(C)=N/S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000020367995 518472344 /nfs/dbraw/zinc/47/23/44/518472344.db2.gz BFLSVMYQLWHNDP-BLVCXSLXSA-N 0 0 476.624 2.835 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000032639541 518825817 /nfs/dbraw/zinc/82/58/17/518825817.db2.gz NHRGZGSXVBUXNX-MYKXQOSBSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)(C)c1ccc(/C=N/OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000003284907 519013973 /nfs/dbraw/zinc/01/39/73/519013973.db2.gz USWHXRUUVNTWOA-LFVJCYFKSA-N 0 0 459.568 2.994 40 30 JFEBRN CCCn1nnnc1NC(=O)c1cc(I)ccc1I ZINC000022740451 519897299 /nfs/dbraw/zinc/89/72/99/519897299.db2.gz MFTIIBVBRDMWEC-UHFFFAOYSA-N 0 0 483.051 2.929 40 30 JFEBRN CCOCCCn1c(=O)/c(=C/c2ccc(C(=O)OC)cc2)s/c1=C(\C#N)C(=O)c1ccccc1 ZINC000033410103 519900070 /nfs/dbraw/zinc/90/00/70/519900070.db2.gz XCLHSPMYXQMAOX-JAQJGPGCSA-N 0 0 476.554 2.509 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000035898341 519974014 /nfs/dbraw/zinc/97/40/14/519974014.db2.gz AZXWJLVXOCIIBY-XWRIVVANSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=NC3=NC(=O)SC3=C(C)C)NC2=O)cc1 ZINC000016779020 521500639 /nfs/dbraw/zinc/50/06/39/521500639.db2.gz LYGXCRVWWRTQTM-CYBMUJFWSA-N 0 0 475.552 2.843 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501467 523943488 /nfs/dbraw/zinc/94/34/88/523943488.db2.gz NSACYLDWBVSWSG-WNJSPFFUSA-N 0 0 458.605 2.886 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000020561426 523969304 /nfs/dbraw/zinc/96/93/04/523969304.db2.gz DCINNQZENLZGPP-WOVYWWTOSA-N 0 0 493.940 2.857 40 30 JFEBRN C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C[C@H](C)O1 ZINC000004328157 524675109 /nfs/dbraw/zinc/67/51/09/524675109.db2.gz QHNOUQJNDDRBIG-XYJFISCASA-N 0 0 459.506 2.896 40 30 JFEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1 ZINC000006243383 525223626 /nfs/dbraw/zinc/22/36/26/525223626.db2.gz MVIVSSRJEHMYDN-OVBPWOOMSA-N 0 0 478.526 2.570 40 30 JFEBRN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(N3CCOCC3)s2)C1=O ZINC000022357317 525318683 /nfs/dbraw/zinc/31/86/83/525318683.db2.gz GJKDFEZKLXOGJB-NVAXRVGSSA-N 0 0 450.467 2.987 40 30 JFEBRN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000095116724 526482463 /nfs/dbraw/zinc/48/24/63/526482463.db2.gz LUHCUAKFZOHKOU-HXUWFJFHSA-N 0 0 458.946 2.981 40 30 JFEBRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1c(O)ccc2ccccc21 ZINC000009139141 527340260 /nfs/dbraw/zinc/34/02/60/527340260.db2.gz POTDPNXFQDYDSE-HYARGMPZSA-N 0 0 456.480 2.921 40 30 JFEBRN NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(O)ccc3Br)S2)cc1 ZINC000013915397 555647027 /nfs/dbraw/zinc/64/70/27/555647027.db2.gz NRZULVDETFUDRS-RIYZIHGNSA-N 0 0 454.327 2.694 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000020176415 555682234 /nfs/dbraw/zinc/68/22/34/555682234.db2.gz HUTWLTKAGAWUQW-ZKYUUJBMSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC ZINC000020177259 555682850 /nfs/dbraw/zinc/68/28/50/555682850.db2.gz KYMNZRWWPFSTSK-OTPBECDQSA-N 0 0 487.549 2.897 40 30 JFEBRN C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929384 555981578 /nfs/dbraw/zinc/98/15/78/555981578.db2.gz QZHMNFLWTJJSEY-HSZRJFAPSA-N 0 0 452.534 2.771 40 30 JFEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000017211265 556241820 /nfs/dbraw/zinc/24/18/20/556241820.db2.gz VRDYVBUXWBMQOP-VYXJDWTESA-N 0 0 493.263 2.760 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3[nH]c2=O)[C@H](O)c2ccco2)cc1 ZINC000017948923 556272084 /nfs/dbraw/zinc/27/20/84/556272084.db2.gz AOFZSBFZBLTBOC-VXCWRXKNSA-N 0 0 472.910 2.894 40 30 JFEBRN CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013084856 556282537 /nfs/dbraw/zinc/28/25/37/556282537.db2.gz GOAZFIGFAXVXTH-JOCHJYFZSA-N 0 0 451.502 2.557 40 30 JFEBRN CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013085093 556282818 /nfs/dbraw/zinc/28/28/18/556282818.db2.gz DRYZRNIMVJMDBQ-JOCHJYFZSA-N 0 0 451.502 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501570 556436977 /nfs/dbraw/zinc/43/69/77/556436977.db2.gz CIXRFWAJSQJBAU-HDLZPDMHSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1OC ZINC000032504678 556438942 /nfs/dbraw/zinc/43/89/42/556438942.db2.gz KULAMLLUSLJQKM-PTOKGBLOSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1OC ZINC000032505616 556439750 /nfs/dbraw/zinc/43/97/50/556439750.db2.gz XTCNPCPRPGULIJ-XIRWQIPHSA-N 0 0 482.530 2.826 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507773 556442177 /nfs/dbraw/zinc/44/21/77/556442177.db2.gz VHHPXWSQIMFZIT-PTOKGBLOSA-N 0 0 478.979 2.908 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507771 556442188 /nfs/dbraw/zinc/44/21/88/556442188.db2.gz VHHPXWSQIMFZIT-FCKOFNPBSA-N 0 0 478.979 2.908 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507784 556442424 /nfs/dbraw/zinc/44/24/24/556442424.db2.gz FAWLKHRZHOUWQW-JITNXMJGSA-N 0 0 478.979 2.908 40 30 JFEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc3c(c2)OCO3)cc1 ZINC000032507830 556442429 /nfs/dbraw/zinc/44/24/29/556442429.db2.gz QRGFNBMWIOIBNL-XXDZYSKCSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032508220 556443129 /nfs/dbraw/zinc/44/31/29/556443129.db2.gz KEXVPXUMPIGPGI-GREVDYEHSA-N 0 0 464.952 2.913 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000032639539 556458567 /nfs/dbraw/zinc/45/85/67/556458567.db2.gz NHRGZGSXVBUXNX-NUQINZOXSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639590 556458591 /nfs/dbraw/zinc/45/85/91/556458591.db2.gz BDWDZSBWQAAXTG-GGNAOWBESA-N 0 0 478.377 2.939 40 30 JFEBRN COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)cc1 ZINC000096113304 560061314 /nfs/dbraw/zinc/06/13/14/560061314.db2.gz AKJQQTOLNXCVJP-FGZHOGPDSA-N 0 0 462.550 2.630 40 30 biogenic,in-vitro JFEBRN C=C1C[C@@H]2[C@@](C)([C@H](OC(C)=O)C[C@H]3[C@]2(C)[C@@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C ZINC000035270718 560086839 /nfs/dbraw/zinc/08/68/39/560086839.db2.gz CFNGSKADTXWJDG-KURXHVBHSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033684335 569630717 /nfs/dbraw/zinc/63/07/17/569630717.db2.gz UQKXDHPKFZHFNF-IBGZPJMESA-N 0 0 497.577 2.676 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000034881577 569668845 /nfs/dbraw/zinc/66/88/45/569668845.db2.gz AOIYIOVQXBVVHO-VQUVXCFPSA-N 0 0 487.549 2.984 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000035086062 569674658 /nfs/dbraw/zinc/67/46/58/569674658.db2.gz PJABGLUCPBJEHQ-IBGZPJMESA-N 0 0 485.541 2.806 40 30 JFEBRN N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCO3 ZINC000035311917 569680149 /nfs/dbraw/zinc/68/01/49/569680149.db2.gz CZCQXJGHWLZBSI-UHFFFAOYSA-N 0 0 455.452 2.524 40 30 JFEBRN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000095116725 569722087 /nfs/dbraw/zinc/72/20/87/569722087.db2.gz LUHCUAKFZOHKOU-FQEVSTJZSA-N 0 0 458.946 2.981 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302623 569790631 /nfs/dbraw/zinc/79/06/31/569790631.db2.gz VUWPFOZGVPAGCW-KDAGDKNYSA-N 0 0 474.604 2.586 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304532 569790828 /nfs/dbraw/zinc/79/08/28/569790828.db2.gz AUPUUSNLOZXNEK-FYSZDROOSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304558 569790846 /nfs/dbraw/zinc/79/08/46/569790846.db2.gz LUBRUZPQBTYMDK-GOQWEPIVSA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1OC ZINC000101305869 569790938 /nfs/dbraw/zinc/79/09/38/569790938.db2.gz PMECNNPAPAWHAO-ZBMNEDONSA-N 0 0 460.577 2.856 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309260 569791132 /nfs/dbraw/zinc/79/11/32/569791132.db2.gz IGIMOKJMONIXJS-NSUIDEHESA-N 0 0 460.577 2.938 40 30 JFEBRN CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1 ZINC000102612473 569814561 /nfs/dbraw/zinc/81/45/61/569814561.db2.gz LLRUTLAOPLLMJV-OQICMLARSA-N 0 0 456.564 2.529 40 30 JFEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104057925 569840287 /nfs/dbraw/zinc/84/02/87/569840287.db2.gz CRONVERWYNSTMA-BQJUDKOJSA-N 0 0 498.575 2.659 40 30 JFEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cccc(Cl)c2)cc1 ZINC000104144998 569841937 /nfs/dbraw/zinc/84/19/37/569841937.db2.gz GIXCSRKJATXTCF-QNGOZBTKSA-N 0 0 474.988 2.849 40 30 JFEBRN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](C)OCO[C@H](C)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104254223 569844145 /nfs/dbraw/zinc/84/41/45/569844145.db2.gz DWIFLTQPSUTJNJ-BTYSMDAFSA-N 0 0 470.565 2.933 40 30 JFEBRN N#CC(=C(N=NC(N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000104291969 569844773 /nfs/dbraw/zinc/84/47/73/569844773.db2.gz GKOLUDYOAONKID-DQTAITQGSA-N 0 0 493.465 2.711 40 30 JFEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000104291053 569844814 /nfs/dbraw/zinc/84/48/14/569844814.db2.gz VRDYVBUXWBMQOP-GQSOEDCZSA-N 0 0 493.263 2.760 40 30 JFEBRN CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000104390255 569845616 /nfs/dbraw/zinc/84/56/16/569845616.db2.gz ZXYDQQBNAJVTFQ-SLFFLAALSA-N 0 0 456.538 2.544 40 30 JFEBRN C#CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1OC ZINC000107982061 569858169 /nfs/dbraw/zinc/85/81/69/569858169.db2.gz MSUVBUIRDZTELX-OQLLNIDSSA-N 0 0 489.278 2.942 40 30 JFEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C ZINC000118926815 569863747 /nfs/dbraw/zinc/86/37/47/569863747.db2.gz XOQOMKHSENZMAZ-NOJOGMADSA-N 0 0 495.410 2.892 40 30 JFEBRN Cc1c[nH]c(=O)n(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1=O ZINC000118927178 569863802 /nfs/dbraw/zinc/86/38/02/569863802.db2.gz OPUJKTMPSAKLQY-COJLFNMRSA-N 0 0 454.567 2.677 40 30 JFEBRN COC(=O)[C@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118934120 569864088 /nfs/dbraw/zinc/86/40/88/569864088.db2.gz RKYPLHATGRPXGA-XWMBCXQXSA-N 0 0 488.625 2.818 40 30 JFEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 ZINC000222652098 569887778 /nfs/dbraw/zinc/88/77/78/569887778.db2.gz OQGKKHOOXGDABU-UHFFFAOYSA-N 0 0 463.404 2.983 40 30 JFEBRN CCOC(=O)c1ccc(-c2ccc(CN=Nc3nc(OC)nc(N4CCOCC4)n3)o2)c([N+](=O)[O-])c1 ZINC000408718536 570026088 /nfs/dbraw/zinc/02/60/88/570026088.db2.gz VZSHQEQDZGZINS-YDZHTSKRSA-N 0 0 497.468 2.508 40 30 JFEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408729893 570028830 /nfs/dbraw/zinc/02/88/30/570028830.db2.gz KOUUPOAVJPPMOY-WVWKGNOCSA-N 0 0 462.531 2.798 40 30 JFEBRN COC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000408748620 570033321 /nfs/dbraw/zinc/03/33/21/570033321.db2.gz BDBJKRCFMKQSSE-WSVATBPTSA-N 0 0 456.196 2.592 40 30 JFEBRN NS(=O)(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 ZINC000408779015 570040871 /nfs/dbraw/zinc/04/08/71/570040871.db2.gz OXHLXKRRPLOBIR-SRZZPIQSSA-N 0 0 498.380 2.919 40 30 JFEBRN NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1 ZINC000408779964 570041226 /nfs/dbraw/zinc/04/12/26/570041226.db2.gz OSSDIRSTZOTCHT-FOKLQQMPSA-N 0 0 460.899 2.586 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000245229850 570056196 /nfs/dbraw/zinc/05/61/96/570056196.db2.gz HHMWXHFPVQMVCO-NICFPUJMSA-N 0 0 477.605 2.724 40 30 JFEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1 ZINC000408855458 570056379 /nfs/dbraw/zinc/05/63/79/570056379.db2.gz DIYNNBWPIDGIOC-FBHQFGEZSA-N 0 0 461.543 2.758 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1C ZINC000408940209 570082387 /nfs/dbraw/zinc/08/23/87/570082387.db2.gz BTADOHHMYOFDGW-ASVXZCSJSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1C ZINC000408940226 570082424 /nfs/dbraw/zinc/08/24/24/570082424.db2.gz BTADOHHMYOFDGW-UKQVIMOZSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1C ZINC000408940217 570082445 /nfs/dbraw/zinc/08/24/45/570082445.db2.gz BTADOHHMYOFDGW-LUHBCCLNSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)cc1 ZINC000408943179 570083073 /nfs/dbraw/zinc/08/30/73/570083073.db2.gz FGPJJZHRWCZUHP-UKQVIMOZSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)cc1 ZINC000408943173 570083096 /nfs/dbraw/zinc/08/30/96/570083096.db2.gz FGPJJZHRWCZUHP-ASVXZCSJSA-N 0 0 482.537 2.516 40 30 JFEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OCC(=O)OC ZINC000409014437 570100646 /nfs/dbraw/zinc/10/06/46/570100646.db2.gz PTDWFQNOTOGEQQ-HNEYUBDGSA-N 0 0 463.508 2.963 40 30 JFEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OCC(=O)OC ZINC000409014440 570100657 /nfs/dbraw/zinc/10/06/57/570100657.db2.gz PTDWFQNOTOGEQQ-VVBXCHJUSA-N 0 0 463.508 2.963 40 30 JFEBRN N#CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000409016399 570101271 /nfs/dbraw/zinc/10/12/71/570101271.db2.gz CISYGOWBJYJLFX-LTGZKZEYSA-N 0 0 462.531 2.974 40 30 JFEBRN C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1 ZINC000409040405 570107299 /nfs/dbraw/zinc/10/72/99/570107299.db2.gz UCOWTCUKDCMEKA-HWYOBBEWSA-N 0 0 458.539 2.810 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1 ZINC000409040131 570107342 /nfs/dbraw/zinc/10/73/42/570107342.db2.gz SPBASXUIRAJSIA-LHBRDVBXSA-N 0 0 458.539 2.810 40 30 JFEBRN C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I ZINC000409101353 570128553 /nfs/dbraw/zinc/12/85/53/570128553.db2.gz BIVSAYGGJLWVMD-RSYJBZMQSA-N 0 0 471.272 2.901 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O ZINC000409123620 570136848 /nfs/dbraw/zinc/13/68/48/570136848.db2.gz HRVKKZSXYPYKKX-UHFFFAOYSA-N 0 0 451.932 2.669 40 30 JFEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)o1 ZINC000409148055 570147902 /nfs/dbraw/zinc/14/79/02/570147902.db2.gz WZZUZTQYLBKQPH-YBEGLDIGSA-N 0 0 451.551 2.949 40 30 JFEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(N)=O ZINC000409225870 570175938 /nfs/dbraw/zinc/17/59/38/570175938.db2.gz RUQOHHFHZYFUST-UFWORHAWSA-N 0 0 455.208 2.823 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1 ZINC000409287338 570192900 /nfs/dbraw/zinc/19/29/00/570192900.db2.gz UDWLDJFQVJKWOM-UHFFFAOYSA-N 0 0 485.338 2.587 40 30 JFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409287876 570193013 /nfs/dbraw/zinc/19/30/13/570193013.db2.gz AFIFUMIGSYRFDG-UHFFFAOYSA-N 0 0 499.365 2.841 40 30 JFEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(N)=O ZINC000409296548 570195487 /nfs/dbraw/zinc/19/54/87/570195487.db2.gz TZOOXNQDOXVZBD-UHFFFAOYSA-N 0 0 488.298 2.937 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000003255362 194253183 /nfs/dbraw/zinc/25/31/83/194253183.db2.gz HSPBEHBAMYGOAL-FYNIDAKTSA-N 0 0 467.497 2.626 40 30 JFEBRN Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)C(=O)NC(C)C ZINC000003362005 194300924 /nfs/dbraw/zinc/30/09/24/194300924.db2.gz DIGHQGIPZZCJGN-ITVLZQIGSA-N 0 0 482.403 2.998 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004762090 194396025 /nfs/dbraw/zinc/39/60/25/194396025.db2.gz PDRSTMYNXAPFRQ-OTPBECDQSA-N 0 0 485.533 2.997 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1 ZINC000004761928 194396054 /nfs/dbraw/zinc/39/60/54/194396054.db2.gz QGRSDRKOBWOVQF-YFZFPPMRSA-N 0 0 457.523 2.973 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 ZINC000004762064 194396071 /nfs/dbraw/zinc/39/60/71/194396071.db2.gz PDRSTMYNXAPFRQ-JEWAVWJGSA-N 0 0 485.533 2.997 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000004767010 194397853 /nfs/dbraw/zinc/39/78/53/194397853.db2.gz FMUVUXYZCIMLHG-YHJVDBJQSA-N 0 0 472.494 2.706 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1 ZINC000005810387 194407513 /nfs/dbraw/zinc/40/75/13/194407513.db2.gz UPVTZWFGRUWONI-BYNBJNPRSA-N 0 0 451.453 2.676 40 30 JFEBRN CCOC(=O)COc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I ZINC000059104100 195387711 /nfs/dbraw/zinc/38/77/11/195387711.db2.gz PMAGSUDHEJAVNZ-ROMCCWAQSA-N 0 0 460.293 2.765 40 30 JFEBRN C=C(C)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000062825029 195431131 /nfs/dbraw/zinc/43/11/31/195431131.db2.gz NXACGKDNDIIDGR-FHEUYDTQSA-N 0 0 457.332 2.844 40 30 JFEBRN C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=NC(=O)OCC=C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004237009 518253062 /nfs/dbraw/zinc/25/30/62/518253062.db2.gz FKKMSGRVAXRTEF-FJPMOXAOSA-N 0 0 475.611 2.775 40 30 biogenic,in-vitro JFEBRN C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222368 518276843 /nfs/dbraw/zinc/27/68/43/518276843.db2.gz XEJATAZXBCGTMN-MDFKHGOCSA-N 0 0 461.628 2.683 40 30 biogenic,in-vitro JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000032634152 518825440 /nfs/dbraw/zinc/82/54/40/518825440.db2.gz QKJUYPIEAVOXFA-YRUMVWCYSA-N 0 0 474.004 2.856 40 30 JFEBRN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12c1cc(Br)ccc1NC2=O ZINC000008767545 518976091 /nfs/dbraw/zinc/97/60/91/518976091.db2.gz KEZARHOVHNVLDW-NRFANRHFSA-N 0 0 477.311 2.794 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000034902825 520254724 /nfs/dbraw/zinc/25/47/24/520254724.db2.gz ROSBMXFMFAAMBN-VQUVXCFPSA-N 0 0 485.533 2.998 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501568 523886514 /nfs/dbraw/zinc/88/65/14/523886514.db2.gz CIXRFWAJSQJBAU-WHFQQUSYSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000032505607 524378194 /nfs/dbraw/zinc/37/81/94/524378194.db2.gz JQBVHPMZNCGLEF-UECIEQQWSA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000032507018 524384068 /nfs/dbraw/zinc/38/40/68/524384068.db2.gz HODBBEFBMDXARC-GOQWEPIVSA-N 0 0 460.577 2.856 40 30 JFEBRN Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009305960 524916057 /nfs/dbraw/zinc/91/60/57/524916057.db2.gz UFDWDPUQKYGNAJ-KAZIQSSLSA-N 0 0 453.586 2.510 40 30 JFEBRN Cc1cc(/C(c2ccccc2)=C2\C=C(C)C(=O)C(C[NH2+]CC(=O)[O-])=C2)cc(C[NH2+]CC(=O)[O-])c1O ZINC000005567285 526081038 /nfs/dbraw/zinc/08/10/38/526081038.db2.gz MKZVCUQQCIHRTB-LKUDQCMESA-N 0 0 476.529 2.806 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032508217 527285230 /nfs/dbraw/zinc/28/52/30/527285230.db2.gz KEXVPXUMPIGPGI-JPONUYRWSA-N 0 0 464.952 2.913 40 30 JFEBRN COc1cc2cc(C(=O)N3C[C@H](COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC ZINC000001646895 553981536 /nfs/dbraw/zinc/98/15/36/553981536.db2.gz SXQWVORVQPQIJG-CYBMUJFWSA-N 0 0 476.507 2.620 40 30 JFEBRN CC(=O)O[C@H]1O[C@@H](/C=N\N(C)C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O ZINC000005371371 554489346 /nfs/dbraw/zinc/48/93/46/554489346.db2.gz IKFPDKZTSBDVRM-JPOUEOCSSA-N 0 0 484.549 2.924 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nccs1 ZINC000010041101 555605666 /nfs/dbraw/zinc/60/56/66/555605666.db2.gz HJZQOKZEOLEBAU-UHFFFAOYSA-N 0 0 474.568 2.599 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NCCc1ccccc1 ZINC000010127227 555633395 /nfs/dbraw/zinc/63/33/95/555633395.db2.gz YERGDTXQWRIXAD-UHFFFAOYSA-N 0 0 495.605 2.862 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000014257318 555756742 /nfs/dbraw/zinc/75/67/42/555756742.db2.gz KHZKOAZLLALMEI-GFCAVMEOSA-N 0 0 459.527 2.701 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000014257319 555756781 /nfs/dbraw/zinc/75/67/81/555756781.db2.gz KHZKOAZLLALMEI-QDUHJBTASA-N 0 0 459.527 2.701 40 30 JFEBRN CC[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000015188489 555883229 /nfs/dbraw/zinc/88/32/29/555883229.db2.gz LUXFRWZJTIPXRY-MRXNPFEDSA-N 0 0 496.501 2.963 40 30 JFEBRN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)cc1 ZINC000012535212 556007567 /nfs/dbraw/zinc/00/75/67/556007567.db2.gz UODJAROBLNXKDX-WYMPLXKRSA-N 0 0 452.902 2.590 40 30 JFEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000016695913 556154056 /nfs/dbraw/zinc/15/40/56/556154056.db2.gz IYWYLTJDNYWKNM-APFMSCDFSA-N 0 0 465.578 2.960 40 30 JFEBRN COc1cc(/C=N/N2CCN(/N=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000016980155 556194835 /nfs/dbraw/zinc/19/48/35/556194835.db2.gz KHGLMVRNOLYYRL-RYQLWAFASA-N 0 0 472.542 2.724 40 30 JFEBRN CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013085102 556282833 /nfs/dbraw/zinc/28/28/33/556282833.db2.gz HFWMSTAMIAOPFZ-JOCHJYFZSA-N 0 0 451.502 2.557 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019723267 556361740 /nfs/dbraw/zinc/36/17/40/556361740.db2.gz UNBZVPROFPIUJB-PRPYNDMISA-N 0 0 487.549 2.984 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000019723275 556361879 /nfs/dbraw/zinc/36/18/79/556361879.db2.gz VSJZTLKEAVEALE-ONTRVFCTSA-N 0 0 457.523 2.888 40 30 JFEBRN C=CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC ZINC000032111815 556420471 /nfs/dbraw/zinc/42/04/71/556420471.db2.gz PQJHDMLDARXVJI-MDWZMJQESA-N 0 0 458.277 2.971 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000032503794 556438031 /nfs/dbraw/zinc/43/80/31/556438031.db2.gz JOHHBXOZHZEYPR-QWCNIOESSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(OC)ccc2OC)cc1 ZINC000032504100 556438590 /nfs/dbraw/zinc/43/85/90/556438590.db2.gz RHOLUWCZLOIDFJ-MVYQIASVSA-N 0 0 476.576 2.557 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032504088 556438618 /nfs/dbraw/zinc/43/86/18/556438618.db2.gz MNXLYKPHVBMONM-CCPSXUOJSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2OC)cc1 ZINC000032506923 556440532 /nfs/dbraw/zinc/44/05/32/556440532.db2.gz AANVFWJUOJNCQO-NSUIDEHESA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2OC)cc1 ZINC000032506921 556440597 /nfs/dbraw/zinc/44/05/97/556440597.db2.gz AANVFWJUOJNCQO-MVYQIASVSA-N 0 0 476.576 2.557 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507775 556442226 /nfs/dbraw/zinc/44/22/26/556442226.db2.gz VHHPXWSQIMFZIT-JITNXMJGSA-N 0 0 478.979 2.908 40 30 JFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639597 556458547 /nfs/dbraw/zinc/45/85/47/556458547.db2.gz XYGFPMSTMABXKC-LIPKEOFVSA-N 0 0 478.377 2.939 40 30 JFEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639559 556458563 /nfs/dbraw/zinc/45/85/63/556458563.db2.gz VVEDNRPZTZQMGU-PTTFWAKNSA-N 0 0 478.377 2.939 40 30 JFEBRN COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(I)c1O ZINC000008721810 569598642 /nfs/dbraw/zinc/59/86/42/569598642.db2.gz KRLLFZQERKTYRK-KAGHNGDTSA-N 0 0 464.259 2.537 40 30 JFEBRN Fc1ccc(COc2ccccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000059418292 569603155 /nfs/dbraw/zinc/60/31/55/569603155.db2.gz GXGOMIRTSZSKTP-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN COc1ccccc1C(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC ZINC000059488034 569605304 /nfs/dbraw/zinc/60/53/04/569605304.db2.gz TUIVUKKITYCBOQ-ZVHZXABRSA-N 0 0 465.487 2.996 40 30 JFEBRN CCNC(=S)N/N=C/c1cc(I)c(OC)c(I)c1 ZINC000033660209 569629975 /nfs/dbraw/zinc/62/99/75/569629975.db2.gz QZKHBXKUJZZGED-GIDUJCDVSA-N 0 0 489.120 2.722 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000033834282 569635967 /nfs/dbraw/zinc/63/59/67/569635967.db2.gz UAODTNFPIIUOGT-YIILKADPSA-N 0 0 473.522 2.594 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834398 569636011 /nfs/dbraw/zinc/63/60/11/569636011.db2.gz ZVMZAFXRCUUXLX-ORPRQENYSA-N 0 0 472.494 2.788 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000035079486 569674341 /nfs/dbraw/zinc/67/43/41/569674341.db2.gz UNBZVPROFPIUJB-XDCJIHQESA-N 0 0 487.549 2.984 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000035079484 569674353 /nfs/dbraw/zinc/67/43/53/569674353.db2.gz UNBZVPROFPIUJB-VQUVXCFPSA-N 0 0 487.549 2.984 40 30 JFEBRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000077285850 569705451 /nfs/dbraw/zinc/70/54/51/569705451.db2.gz QODVCCAEPMVWNP-YYQDXFJASA-N 0 0 450.959 2.688 40 30 in-vitro JFEBRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(I)cc1 ZINC000035603568 569705480 /nfs/dbraw/zinc/70/54/80/569705480.db2.gz HETNZWBHUCBBIF-OAHLLOKOSA-N 0 0 497.292 2.854 40 30 JFEBRN CCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000098050632 569750127 /nfs/dbraw/zinc/75/01/27/569750127.db2.gz RVOHFQLIULTWCK-LKTXNROYSA-N 0 0 487.590 2.800 40 30 JFEBRN COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OCC#N ZINC000036624086 569778639 /nfs/dbraw/zinc/77/86/39/569778639.db2.gz FYRPDMBMHJMJGV-AWEZNQCLSA-N 0 0 457.293 2.584 40 30 JFEBRN NS(=O)(=O)c1ccc(N/N=C2\SC(=S)N(N=c3[nH]c4ccccc4s3)C2=O)cc1 ZINC000036633755 569779513 /nfs/dbraw/zinc/77/95/13/569779513.db2.gz ZNBCZJNWZGUAEN-MOSHPQCFSA-N 0 0 464.579 2.557 40 30 JFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000036638765 569779625 /nfs/dbraw/zinc/77/96/25/569779625.db2.gz XYGFPMSTMABXKC-MHZLGRPESA-N 0 0 478.377 2.939 40 30 JFEBRN Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302118 569790510 /nfs/dbraw/zinc/79/05/10/569790510.db2.gz MFVSXGYNQYQKLY-LHUFXSHWSA-N 0 0 467.613 2.507 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1OC ZINC000101307145 569790919 /nfs/dbraw/zinc/79/09/19/569790919.db2.gz CKSGSGPMIWHVKL-BXCLVCJTSA-N 0 0 476.576 2.557 40 30 JFEBRN CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309293 569791236 /nfs/dbraw/zinc/79/12/36/569791236.db2.gz IKQOOPCTBTUNFI-LHUFXSHWSA-N 0 0 483.612 2.602 40 30 JFEBRN CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311281 569791618 /nfs/dbraw/zinc/79/16/18/569791618.db2.gz BPPNLFQGQZAVDO-IKBQKPSDSA-N 0 0 477.402 2.868 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312560 569791823 /nfs/dbraw/zinc/79/18/23/569791823.db2.gz MDAZOQCOQYITFH-XNONZUHUSA-N 0 0 453.586 2.511 40 30 JFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313088 569791848 /nfs/dbraw/zinc/79/18/48/569791848.db2.gz UJZWLTRXLQZGNH-JLBSRVSVSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314834 569792615 /nfs/dbraw/zinc/79/26/15/569792615.db2.gz WQCANZBHAPGNCV-IFLRXUOCSA-N 0 0 471.576 2.650 40 30 JFEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317223 569792965 /nfs/dbraw/zinc/79/29/65/569792965.db2.gz ROVXNKUFXIBVFZ-IQBMLBPBSA-N 0 0 481.640 2.938 40 30 JFEBRN CCCCCCCCCCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O ZINC000104133594 569841833 /nfs/dbraw/zinc/84/18/33/569841833.db2.gz GCBRRUXBXXTQHR-KRWDZBQOSA-N 0 0 464.668 2.643 40 30 JFEBRN C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000051353933 569851977 /nfs/dbraw/zinc/85/19/77/569851977.db2.gz GHAOPEFWAWKIKB-NWVWQQAFSA-N 0 0 480.615 2.776 40 30 JFEBRN CCOC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C ZINC000118930527 569863962 /nfs/dbraw/zinc/86/39/62/569863962.db2.gz LPJFOLFEQDXASW-LRQXZULMSA-N 0 0 476.566 2.897 40 30 JFEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000170598255 569872776 /nfs/dbraw/zinc/87/27/76/569872776.db2.gz CCRFDBPSCOXETI-BBXQPJIDSA-N 0 0 474.513 2.898 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000208491821 569875633 /nfs/dbraw/zinc/87/56/33/569875633.db2.gz ABNXMONHFZAFNW-PHJXOXRPSA-N 0 0 464.568 2.872 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 ZINC000224370074 569942316 /nfs/dbraw/zinc/94/23/16/569942316.db2.gz SUEKFPPVLBODOD-LLVKDONJSA-N 0 0 458.587 2.627 40 30 JFEBRN COC(=O)c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000408721475 570026835 /nfs/dbraw/zinc/02/68/35/570026835.db2.gz RFZGDBJIZUONDL-ZVHZXABRSA-N 0 0 451.462 2.824 40 30 JFEBRN CCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408731161 570029121 /nfs/dbraw/zinc/02/91/21/570029121.db2.gz YCPNIXWNAKCZGC-MGSPXPDISA-N 0 0 477.586 2.995 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)cc1 ZINC000408889916 570065436 /nfs/dbraw/zinc/06/54/36/570065436.db2.gz KXUQGJTVXGUBJB-KGENOOAVSA-N 0 0 475.504 2.983 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000408890426 570065595 /nfs/dbraw/zinc/06/55/95/570065595.db2.gz SXJLDAXIXLCOMR-KGENOOAVSA-N 0 0 491.503 2.684 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(C)c1 ZINC000408942622 570082898 /nfs/dbraw/zinc/08/28/98/570082898.db2.gz DWKICQGETFRPAD-ASVXZCSJSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(C)c1 ZINC000408942629 570082904 /nfs/dbraw/zinc/08/29/04/570082904.db2.gz DWKICQGETFRPAD-UKQVIMOZSA-N 0 0 482.537 2.516 40 30 JFEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 ZINC000408966326 570087487 /nfs/dbraw/zinc/08/74/87/570087487.db2.gz ZVYUASLNSZHULX-UECNKTLHSA-N 0 0 480.590 2.877 40 30 JFEBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccccc3OCC#N)sc2=N1 ZINC000409034256 570106232 /nfs/dbraw/zinc/10/62/32/570106232.db2.gz NAJILUYHYOOUSZ-BARSGRSVSA-N 0 0 459.527 2.701 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C ZINC000254836734 570106312 /nfs/dbraw/zinc/10/63/12/570106312.db2.gz WJOHZNCJWYWUJD-HVNSNFMCSA-N 0 0 494.531 2.938 40 30 JFEBRN NC(=O)COc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000409206625 570167352 /nfs/dbraw/zinc/16/73/52/570167352.db2.gz YRTJCSDVUWYHOM-YSMPRRRNSA-N 0 0 454.494 2.513 40 30 JFEBRN COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409281892 570191411 /nfs/dbraw/zinc/19/14/11/570191411.db2.gz FKHQRVWOXDUPRB-UHFFFAOYSA-N 0 0 475.255 2.810 40 30 JFEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O ZINC000409293763 570194685 /nfs/dbraw/zinc/19/46/85/570194685.db2.gz ZTTALGHGJDQDLD-UHFFFAOYSA-N 0 0 485.338 2.951 40 30 JFEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I ZINC000408552713 570195651 /nfs/dbraw/zinc/19/56/51/570195651.db2.gz UVEWAKUXCPTCIV-LFIBNONCSA-N 0 0 496.326 2.962 40 30 JFEBRN C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@@H]3[C@@]2(C)[C@H](O)CC(=O)OC3(C)C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C ZINC000247930155 291478933 /nfs/dbraw/zinc/47/89/33/291478933.db2.gz CFNGSKADTXWJDG-BCQIWSMJSA-N 0 0 476.566 2.750 40 30 biogenic,in-vitro JFEBRN CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(C#N)cc4)CO[C@H]23)c1 ZINC000003841724 194363497 /nfs/dbraw/zinc/36/34/97/194363497.db2.gz XYITVEUIPAEROE-DOIPELPJSA-N 0 0 466.519 2.831 40 30 biogenic,in-vitro JFEBRN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C ZINC000004273382 194386681 /nfs/dbraw/zinc/38/66/81/194386681.db2.gz WJOHZNCJWYWUJD-JKTDMCAPSA-N 0 0 494.531 2.938 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000004788955 194399602 /nfs/dbraw/zinc/39/96/02/194399602.db2.gz RARLKUHNCJHCGW-ZQBYOIRZSA-N 0 0 473.522 2.974 40 30 JFEBRN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C ZINC000004744085 194394804 /nfs/dbraw/zinc/39/48/04/194394804.db2.gz XOQOMKHSENZMAZ-OOACPSMNSA-N 0 0 495.410 2.892 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000004766280 194397436 /nfs/dbraw/zinc/39/74/36/194397436.db2.gz JQVJNXWRJGKHCQ-PRPYNDMISA-N 0 0 495.528 2.904 40 30 JFEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCC(=O)OC ZINC000059104829 195388188 /nfs/dbraw/zinc/38/81/88/195388188.db2.gz OISUVTZNSLBCRC-UXJSVYLWSA-N 0 0 490.319 2.774 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000096306640 130057350 /nfs/dbraw/zinc/05/73/50/130057350.db2.gz CTFPFHYZGPIMQK-ZVHZXABRSA-N 0 0 481.354 2.885 40 30 JFEBRN Cn1c2nc(N=NCc3ccccc3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000096306626 130057362 /nfs/dbraw/zinc/05/73/62/130057362.db2.gz HODLXENAVYZSEO-FSJBWODESA-N 0 0 467.327 2.691 40 30 JFEBRN COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000102784957 130301816 /nfs/dbraw/zinc/30/18/16/130301816.db2.gz LGXIRRMUPSJBKU-HMAPJEAMSA-N 0 0 450.459 2.815 40 30 JFEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000006227837 518333222 /nfs/dbraw/zinc/33/32/22/518333222.db2.gz WIOIZGVDAZBNQS-KZVLXBEFSA-N 0 0 488.565 2.819 40 30 JFEBRN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709088 518742144 /nfs/dbraw/zinc/74/21/44/518742144.db2.gz HUHZRKCFOAXIKG-QXMSTPFKSA-N 0 0 462.660 2.977 40 30 biogenic,in-vitro JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939955 518848087 /nfs/dbraw/zinc/84/80/87/518848087.db2.gz AUDLUJRNQFXMSF-KRXZQVPHSA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)s1 ZINC000016008118 519084883 /nfs/dbraw/zinc/08/48/83/519084883.db2.gz OYQPFTUXLWCECQ-UHFFFAOYSA-N 0 0 454.599 2.864 40 30 JFEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 ZINC000016008396 519090543 /nfs/dbraw/zinc/09/05/43/519090543.db2.gz RBBBOHXBUOAMRK-UHFFFAOYSA-N 0 0 460.990 2.743 40 30 JFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639609 519448445 /nfs/dbraw/zinc/44/84/45/519448445.db2.gz WQCUBQUTWIOBRG-BLCHQYFCSA-N 0 0 464.350 2.549 40 30 JFEBRN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000020190064 521590617 /nfs/dbraw/zinc/59/06/17/521590617.db2.gz MUIZYPJIKIZSMN-ZKYUUJBMSA-N 0 0 457.523 2.888 40 30 JFEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(I)c1OC ZINC000015798911 521984439 /nfs/dbraw/zinc/98/44/39/521984439.db2.gz ROZDEKYFYBLPDL-WVRZTESPSA-N 0 0 466.275 2.840 40 30 JFEBRN COc1cc(/C=N/N2C(=O)CS/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O ZINC000015224705 521984769 /nfs/dbraw/zinc/98/47/69/521984769.db2.gz WALWWMIQJZLQLI-ALGVYFQASA-N 0 0 451.508 2.796 40 30 JFEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(I)c1O ZINC000015219999 521985248 /nfs/dbraw/zinc/98/52/48/521985248.db2.gz DFTBQLZDRWIIJD-DCTHBYKBSA-N 0 0 452.248 2.537 40 30 JFEBRN CC[C@]1(C)NC(=O)N(N=Cc2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000009468117 523601630 /nfs/dbraw/zinc/60/16/30/523601630.db2.gz YAXNXMGSIAEZFN-XZEIMLRBSA-N 0 0 490.494 2.734 40 30 JFEBRN Cc1ccc(N2/C(=N/C(=O)[C@@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009305957 524916086 /nfs/dbraw/zinc/91/60/86/524916086.db2.gz UFDWDPUQKYGNAJ-PZABIXNFSA-N 0 0 453.586 2.510 40 30 JFEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000009557240 524976537 /nfs/dbraw/zinc/97/65/37/524976537.db2.gz CCRFDBPSCOXETI-AQZOLHLPSA-N 0 0 474.513 2.898 40 30 JFEBRN N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc4ccccc43)CO[C@H]12 ZINC000004235441 526750070 /nfs/dbraw/zinc/75/00/70/526750070.db2.gz JXKNLJUNIGABCO-KKSHJYNMSA-N 0 0 479.514 2.773 40 30 biogenic,in-vitro JFEBRN N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]12 ZINC000004222889 526750087 /nfs/dbraw/zinc/75/00/87/526750087.db2.gz XMFGBCFXKSKVJY-QFHJOOASSA-N 0 0 497.451 2.639 40 30 biogenic,in-vitro JFEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)NC1CCCCC1 ZINC000010127404 555633674 /nfs/dbraw/zinc/63/36/74/555633674.db2.gz BKTMZZPRAZFRES-UHFFFAOYSA-N 0 0 473.599 2.952 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020169171 555680136 /nfs/dbraw/zinc/68/01/36/555680136.db2.gz KDVNIXAUVRVGPH-GJULWVSJSA-N 0 0 470.566 2.945 40 30 JFEBRN C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929539 555982100 /nfs/dbraw/zinc/98/21/00/555982100.db2.gz UBCSURAWQKKDNI-XMMPIXPASA-N 0 0 464.570 2.640 40 30 JFEBRN CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1 ZINC000012580149 556078376 /nfs/dbraw/zinc/07/83/76/556078376.db2.gz MSIGDASLNICNBC-KGENOOAVSA-N 0 0 464.500 2.556 40 30 JFEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O ZINC000016958028 556189222 /nfs/dbraw/zinc/18/92/22/556189222.db2.gz KFDJXIPHCKWCHN-BCDJTPRXSA-N 0 0 491.548 2.748 40 30 JFEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O ZINC000017214728 556242208 /nfs/dbraw/zinc/24/22/08/556242208.db2.gz KFDJXIPHCKWCHN-BIUZYNSPSA-N 0 0 491.548 2.748 40 30 JFEBRN COc1ccccc1NC(=O)/C(=C/NC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O ZINC000017223457 556242918 /nfs/dbraw/zinc/24/29/18/556242918.db2.gz FMZLEWFFPRYEPC-SAPNQHFASA-N 0 0 472.567 2.700 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000029762776 556356858 /nfs/dbraw/zinc/35/68/58/556356858.db2.gz RAHDOTHSOXARTQ-UHFFFAOYSA-N 0 0 463.943 2.529 40 30 JFEBRN COc1cc(/C=N/N2CCN(/N=C\c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000031719639 556402376 /nfs/dbraw/zinc/40/23/76/556402376.db2.gz KHGLMVRNOLYYRL-WFOJNGAISA-N 0 0 472.542 2.724 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501470 556437114 /nfs/dbraw/zinc/43/71/14/556437114.db2.gz NSACYLDWBVSWSG-DGACYOFESA-N 0 0 458.605 2.886 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032504199 556438614 /nfs/dbraw/zinc/43/86/14/556438614.db2.gz AWMZZSCRDQMJMV-GOQWEPIVSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505540 556439507 /nfs/dbraw/zinc/43/95/07/556439507.db2.gz PMWSRDRJZCYUPR-PKBLUPHSSA-N 0 0 452.504 2.818 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2OC)cc1 ZINC000032506925 556440566 /nfs/dbraw/zinc/44/05/66/556440566.db2.gz AANVFWJUOJNCQO-GOQWEPIVSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1OC ZINC000032507340 556440872 /nfs/dbraw/zinc/44/08/72/556440872.db2.gz PXZTYNAQGUSLEH-RPPHORKFSA-N 0 0 478.567 2.683 40 30 JFEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1 ZINC000032507826 556442510 /nfs/dbraw/zinc/44/25/10/556442510.db2.gz QRGFNBMWIOIBNL-ZZLOOYEUSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032508213 556443110 /nfs/dbraw/zinc/44/31/10/556443110.db2.gz DYVRNTQTQDFUOD-JPONUYRWSA-N 0 0 464.952 2.913 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000032634216 556455236 /nfs/dbraw/zinc/45/52/36/556455236.db2.gz XPQZJCRCHFAGOV-YRUMVWCYSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000032639542 556458543 /nfs/dbraw/zinc/45/85/43/556458543.db2.gz NHRGZGSXVBUXNX-YRUMVWCYSA-N 0 0 474.004 2.856 40 30 JFEBRN CC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)([C@H]1C[C@H]3C=CO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000085340912 560076185 /nfs/dbraw/zinc/07/61/85/560076185.db2.gz QVORLEZTALRJNW-PDUSVVASSA-N 0 0 492.565 2.900 40 30 biogenic,in-vitro JFEBRN C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)C[C@H](C)O1 ZINC000059522969 569606504 /nfs/dbraw/zinc/60/65/04/569606504.db2.gz ZUVGSYZZMWWPDF-MDXMJXSVSA-N 0 0 462.484 2.567 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033676646 569630547 /nfs/dbraw/zinc/63/05/47/569630547.db2.gz AXTQTGSMHBVQOD-HXUWFJFHSA-N 0 0 481.578 2.975 40 30 JFEBRN C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\c2ccccc2N(CC)C1=O ZINC000033907845 569637367 /nfs/dbraw/zinc/63/73/67/569637367.db2.gz WAIFOFFJXRNIPQ-AIMKKSDKSA-N 0 0 477.611 2.978 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000034890814 569669282 /nfs/dbraw/zinc/66/92/82/569669282.db2.gz JHRCSJWUHKBWAW-HXUWFJFHSA-N 0 0 497.577 2.676 40 30 JFEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCCCN4CCOCC4)CC3)nc2c1 ZINC000035314795 569680552 /nfs/dbraw/zinc/68/05/52/569680552.db2.gz IGCWDHVJMFOZFR-UHFFFAOYSA-N 0 0 452.628 2.524 40 30 JFEBRN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(I)c1O ZINC000035388840 569687045 /nfs/dbraw/zinc/68/70/45/569687045.db2.gz AIRTUDLJZBLOBJ-XBCPNKJWSA-N 0 0 466.275 2.927 40 30 JFEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)c(OC(C)=O)c(OC)c2)nc1 ZINC000097991988 569748675 /nfs/dbraw/zinc/74/86/75/569748675.db2.gz XKYHWDCUMATREF-UUYOSTAYSA-N 0 0 450.517 2.501 40 30 JFEBRN CCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000098050630 569750078 /nfs/dbraw/zinc/75/00/78/569750078.db2.gz RVOHFQLIULTWCK-JTKSJCOOSA-N 0 0 487.590 2.800 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101300221 569790219 /nfs/dbraw/zinc/79/02/19/569790219.db2.gz FGGDHHWEZWUSLZ-GOQWEPIVSA-N 0 0 459.593 2.605 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302881 569790630 /nfs/dbraw/zinc/79/06/30/569790630.db2.gz YNANAQQKNIRQAE-MMSQSHMJSA-N 0 0 474.604 2.586 40 30 JFEBRN COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304564 569790822 /nfs/dbraw/zinc/79/08/22/569790822.db2.gz LUBRUZPQBTYMDK-MVYQIASVSA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304549 569790826 /nfs/dbraw/zinc/79/08/26/569790826.db2.gz LUBRUZPQBTYMDK-NSARFRHESA-N 0 0 460.577 2.938 40 30 JFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101310051 569791395 /nfs/dbraw/zinc/79/13/95/569791395.db2.gz HZAAFXZIIQHUTP-VRVOZCJNSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313090 569791883 /nfs/dbraw/zinc/79/18/83/569791883.db2.gz UJZWLTRXLQZGNH-XWFMMPOZSA-N 0 0 467.613 2.820 40 30 JFEBRN CCCCCCCCCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O ZINC000104133599 569841777 /nfs/dbraw/zinc/84/17/77/569841777.db2.gz GCBRRUXBXXTQHR-QGZVFWFLSA-N 0 0 464.668 2.643 40 30 JFEBRN C#CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC ZINC000108099097 569858606 /nfs/dbraw/zinc/85/86/06/569858606.db2.gz BYFIUUPGINJSCB-PDGQHHTCSA-N 0 0 450.447 2.908 40 30 JFEBRN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C ZINC000118926806 569863791 /nfs/dbraw/zinc/86/37/91/569863791.db2.gz XOQOMKHSENZMAZ-UDZLSOLHSA-N 0 0 495.410 2.892 40 30 JFEBRN CC[C@@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118929565 569863912 /nfs/dbraw/zinc/86/39/12/569863912.db2.gz ASLHXRONSASUAK-SCJGYVECSA-N 0 0 475.626 2.541 40 30 JFEBRN CC[C@H](CO)/N=C/[C@]12CC[C@@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O ZINC000118930223 569863925 /nfs/dbraw/zinc/86/39/25/569863925.db2.gz ASLHXRONSASUAK-IIQFDZPJSA-N 0 0 475.626 2.541 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222887631 569893645 /nfs/dbraw/zinc/89/36/45/569893645.db2.gz OBDAWCFELDNDSK-SFHVURJKSA-N 0 0 487.597 2.919 40 30 JFEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000223400078 569909942 /nfs/dbraw/zinc/90/99/42/569909942.db2.gz CPUNLGNRCZGCLX-OAQYLSRUSA-N 0 0 463.987 2.604 40 30 JFEBRN C=CCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1 ZINC000223919783 569927308 /nfs/dbraw/zinc/92/73/08/569927308.db2.gz QRAHUOALMRSLOP-UHFFFAOYSA-N 0 0 456.571 2.730 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000408593560 569964990 /nfs/dbraw/zinc/96/49/90/569964990.db2.gz BKMFROLARAYPGI-IBGZPJMESA-N 0 0 485.541 2.806 40 30 JFEBRN COc1c(O)ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)c1[N+](=O)[O-] ZINC000408721114 570026657 /nfs/dbraw/zinc/02/66/57/570026657.db2.gz KRRQQKKYHVHWKZ-FSJBWODESA-N 0 0 484.448 2.659 40 30 JFEBRN COc1cc([C@@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408730497 570029015 /nfs/dbraw/zinc/02/90/15/570029015.db2.gz GWGIASYDHSPEOZ-FQEVSTJZSA-N 0 0 455.427 2.827 40 30 JFEBRN CCOC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000408749673 570033669 /nfs/dbraw/zinc/03/36/69/570033669.db2.gz ILMCXCLOXXFWFQ-UWVJOHFNSA-N 0 0 470.223 2.982 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000408769267 570038575 /nfs/dbraw/zinc/03/85/75/570038575.db2.gz MILUPNHWJPIHET-CNSVBDKNSA-N 0 0 495.582 2.771 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1 ZINC000408769269 570038597 /nfs/dbraw/zinc/03/85/97/570038597.db2.gz MILUPNHWJPIHET-FNGUVFISSA-N 0 0 495.582 2.771 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 ZINC000231616229 570046675 /nfs/dbraw/zinc/04/66/75/570046675.db2.gz HHMWXHFPVQMVCO-YZVPYBBVSA-N 0 0 477.605 2.724 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S ZINC000408902951 570069698 /nfs/dbraw/zinc/06/96/98/570069698.db2.gz SPYNFTRUPLQHTE-LDADJPATSA-N 0 0 465.531 2.834 40 30 JFEBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cccc(OCC#N)c3)sc2=N1 ZINC000409030522 570105715 /nfs/dbraw/zinc/10/57/15/570105715.db2.gz DRVVLTIKPZZUAU-GFCAVMEOSA-N 0 0 459.527 2.701 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC ZINC000409035790 570106589 /nfs/dbraw/zinc/10/65/89/570106589.db2.gz QFPRNUIQEWKRJG-FVIVVMBBSA-N 0 0 488.565 2.819 40 30 JFEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409070191 570117999 /nfs/dbraw/zinc/11/79/99/570117999.db2.gz NJGQUUAIJWJCPH-UHFFFAOYSA-N 0 0 492.962 2.759 40 30 JFEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br ZINC000409126166 570137976 /nfs/dbraw/zinc/13/79/76/570137976.db2.gz AYIVQNDYEWWRMB-LFIBNONCSA-N 0 0 467.341 2.909 40 30 JFEBRN COc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)N1CCOCC1 ZINC000409210910 570169657 /nfs/dbraw/zinc/16/96/57/570169657.db2.gz HLVJGILFQWFVIF-DHRITJCHSA-N 0 0 454.552 2.604 40 30 JFEBRN CCOc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(=O)N1CCOCC1 ZINC000409215104 570171966 /nfs/dbraw/zinc/17/19/66/570171966.db2.gz ZUQHKTPSIWQZHH-VULFUBBASA-N 0 0 468.579 2.995 40 30 JFEBRN COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000408548094 570194106 /nfs/dbraw/zinc/19/41/06/570194106.db2.gz DHPIHMMBEJHUDT-CAOOACKPSA-N 0 0 455.854 2.865 40 30 JFEBRN COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409307322 570198346 /nfs/dbraw/zinc/19/83/46/570198346.db2.gz SIDGFUWLROPGNG-UHFFFAOYSA-N 0 0 475.255 2.810 40 30 JFEBRN COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409307468 570198461 /nfs/dbraw/zinc/19/84/61/570198461.db2.gz UZBRNOVHGIHIDW-UHFFFAOYSA-N 0 0 490.310 2.919 40 30 JFEBRN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Br ZINC000408564849 570202930 /nfs/dbraw/zinc/20/29/30/570202930.db2.gz GBUOHTHLQDALHA-ZKYUUJBMSA-N 0 0 456.296 2.983 40 30 JFEBRN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Br ZINC000408564846 570202938 /nfs/dbraw/zinc/20/29/38/570202938.db2.gz GBUOHTHLQDALHA-JBYOLUDKSA-N 0 0 456.296 2.983 40 30 JFEBRN CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1 ZINC000003841753 194363768 /nfs/dbraw/zinc/36/37/68/194363768.db2.gz CNHIKULANOVAIQ-DOIPELPJSA-N 0 0 466.519 2.831 40 30 biogenic,in-vitro JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000004788992 194399512 /nfs/dbraw/zinc/39/95/12/194399512.db2.gz RARLKUHNCJHCGW-UOXRKKOCSA-N 0 0 473.522 2.974 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000004767013 194397780 /nfs/dbraw/zinc/39/77/80/194397780.db2.gz FMUVUXYZCIMLHG-MJWYBRSISA-N 0 0 472.494 2.706 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 ZINC000224838161 195464906 /nfs/dbraw/zinc/46/49/06/195464906.db2.gz QTTWOHPIKVVQKF-NSHDSACASA-N 0 0 457.559 2.826 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1 ZINC000096306589 130056852 /nfs/dbraw/zinc/05/68/52/130056852.db2.gz NITIBNLVUHBVKY-VULFUBBASA-N 0 0 460.538 2.944 40 30 JFEBRN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 ZINC000096306582 130056943 /nfs/dbraw/zinc/05/69/43/130056943.db2.gz YBTDHRMNEXVWFQ-FOKLQQMPSA-N 0 0 467.327 2.989 40 30 JFEBRN Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000096306650 130057395 /nfs/dbraw/zinc/05/73/95/130057395.db2.gz YMURXYHCODWQKF-KIBLKLHPSA-N 0 0 458.856 2.860 40 30 JFEBRN C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C ZINC000035270679 518666988 /nfs/dbraw/zinc/66/69/88/518666988.db2.gz NETXGRNQKFELFY-DHVMBPCWSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000035877309 520500467 /nfs/dbraw/zinc/50/04/67/520500467.db2.gz MHDCRPPPCYERIO-ZPDQPEGFSA-N 0 0 473.522 2.889 40 30 JFEBRN CCOc1ccc(NC(=O)C(NN)=C(C(=O)OC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000017216139 521044297 /nfs/dbraw/zinc/04/42/97/521044297.db2.gz NENMRBJMLICCCH-BDTAHIOXSA-N 0 0 457.874 2.598 40 30 JFEBRN CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000021187747 521190718 /nfs/dbraw/zinc/19/07/18/521190718.db2.gz HPQCXZBPPTVWNK-XQNSMLJCSA-N 0 0 477.564 2.859 40 30 JFEBRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=NC3=NC(=O)SC3=C(C)C)NC2=O)cc1 ZINC000016779018 521500658 /nfs/dbraw/zinc/50/06/58/521500658.db2.gz LYGXCRVWWRTQTM-ZDUSSCGKSA-N 0 0 475.552 2.843 40 30 JFEBRN COc1ccc(-c2noc(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)n2)c(OC)c1 ZINC000009958504 523293732 /nfs/dbraw/zinc/29/37/32/523293732.db2.gz VCUKTJOVAHMWCD-ZMOGYAJESA-N 0 0 455.423 2.967 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(OC)ccc2OC)cc1 ZINC000032504102 523886249 /nfs/dbraw/zinc/88/62/49/523886249.db2.gz RHOLUWCZLOIDFJ-NSUIDEHESA-N 0 0 476.576 2.557 40 30 JFEBRN COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466470 523908527 /nfs/dbraw/zinc/90/85/27/523908527.db2.gz UIZQZFUTXNTGSP-CHYNBCOXSA-N 0 0 455.599 2.879 40 30 biogenic,in-vitro JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501469 523943232 /nfs/dbraw/zinc/94/32/32/523943232.db2.gz NSACYLDWBVSWSG-QPBJCBRQSA-N 0 0 458.605 2.886 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1 ZINC000004763350 523944007 /nfs/dbraw/zinc/94/40/07/523944007.db2.gz PJNZPOURSDCNPX-JEWAVWJGSA-N 0 0 487.549 2.982 40 30 JFEBRN O=C1C(Br)=CC(=NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C1Br ZINC000003123217 526956386 /nfs/dbraw/zinc/95/63/86/526956386.db2.gz FQJIALFPCHFZAK-UHFFFAOYSA-N 0 0 450.064 2.865 40 30 JFEBRN COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C#N)c2)n1 ZINC000008299933 554565590 /nfs/dbraw/zinc/56/55/90/554565590.db2.gz VDJJWNGZBOYCEV-JFJDKTSWSA-N 0 0 472.505 2.792 40 30 biogenic,in-vitro JFEBRN C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C ZINC000008952646 554836207 /nfs/dbraw/zinc/83/62/07/554836207.db2.gz XVGNCXGTKQLGAI-ZTFFRTTDSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000020177784 555683490 /nfs/dbraw/zinc/68/34/90/555683490.db2.gz GJHONMYJTILUHR-ZKYUUJBMSA-N 0 0 457.523 2.888 40 30 JFEBRN C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(OC)cc2OC)CC1 ZINC000022929360 555981685 /nfs/dbraw/zinc/98/16/85/555981685.db2.gz MJCHIFNBMCRVIG-HSZRJFAPSA-N 0 0 452.534 2.771 40 30 JFEBRN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1 ZINC000012550303 556031327 /nfs/dbraw/zinc/03/13/27/556031327.db2.gz NLFNLVAORYJOCT-WPWMEQJKSA-N 0 0 460.538 2.911 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1 ZINC000012551645 556033616 /nfs/dbraw/zinc/03/36/16/556033616.db2.gz IYLXXANJKQVHIX-WYMPLXKRSA-N 0 0 452.902 2.970 40 30 JFEBRN Cn1c2nc(NN=Cc3ccccc3[N+](=O)[O-])n(C/C=C/c3ccccc3)c2c(=O)n(C)c1=O ZINC000012558981 556048888 /nfs/dbraw/zinc/04/88/88/556048888.db2.gz XVHCUQXBVRUHEY-FHIQCHCQSA-N 0 0 459.466 2.501 40 30 JFEBRN C[C@H]1O[C@]1(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C ZINC000015890182 556061065 /nfs/dbraw/zinc/06/10/65/556061065.db2.gz XVGNCXGTKQLGAI-AHSRCWQMSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1cc(Br)ccc1O ZINC000012592236 556087815 /nfs/dbraw/zinc/08/78/15/556087815.db2.gz LKOBJRJHCHNOEP-YBFXNURJSA-N 0 0 485.316 2.530 40 30 JFEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000016957682 556188836 /nfs/dbraw/zinc/18/88/36/556188836.db2.gz VRDYVBUXWBMQOP-SQMWUOCYSA-N 0 0 493.263 2.760 40 30 JFEBRN CCOC(=O)[C@@]1(O)CS/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N1Cc1ccccc1 ZINC000028627907 556337551 /nfs/dbraw/zinc/33/75/51/556337551.db2.gz CTMWEMRJZUWZDI-MYXKAAJQSA-N 0 0 466.563 2.973 40 30 JFEBRN COc1ccccc1N1CCN(C[C@H](O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1 ZINC000031291768 556395527 /nfs/dbraw/zinc/39/55/27/556395527.db2.gz KLEKLDFUYOZELG-QFIPXVFZSA-N 0 0 474.561 2.793 40 30 in-man JFEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506550 556439926 /nfs/dbraw/zinc/43/99/26/556439926.db2.gz GSLURDASGIFKKC-QESYJZRSSA-N 0 0 476.420 2.972 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000032507008 556440606 /nfs/dbraw/zinc/44/06/06/556440606.db2.gz HRDDXDXNRGQLST-NSUIDEHESA-N 0 0 460.577 2.856 40 30 JFEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032639618 556458872 /nfs/dbraw/zinc/45/88/72/556458872.db2.gz HMUVNSOUVCMUKA-JPONUYRWSA-N 0 0 480.951 2.749 40 30 JFEBRN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCOCC4)n3)o2)c1 ZINC000059418318 569603163 /nfs/dbraw/zinc/60/31/63/569603163.db2.gz NFIHCFVJDQBIMT-ZVHZXABRSA-N 0 0 498.931 3.576 40 30 JFEBRN CN(C)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Br ZINC000059418374 569603287 /nfs/dbraw/zinc/60/32/87/569603287.db2.gz PQIXKEBIYMUDOH-HZHRSRAPSA-N 0 0 489.422 2.973 40 30 JFEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000033734417 569632600 /nfs/dbraw/zinc/63/26/00/569632600.db2.gz CNDJODCFGSDQDQ-OACQNMCBSA-N 0 0 473.522 2.976 40 30 JFEBRN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]54)[C@@H]3C2=O)cc1 ZINC000033821781 569635711 /nfs/dbraw/zinc/63/57/11/569635711.db2.gz PNHQYAARBFXBNH-PHVPAECOSA-N 0 0 471.469 2.689 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000033834383 569636068 /nfs/dbraw/zinc/63/60/68/569636068.db2.gz VCMCLBGSHOFJHZ-XFPJRNFQSA-N 0 0 473.522 2.594 40 30 JFEBRN COc1ccc2nc(NCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1 ZINC000035313917 569680470 /nfs/dbraw/zinc/68/04/70/569680470.db2.gz DRXNAPGGPWUWTL-UHFFFAOYSA-N 0 0 454.508 2.667 40 30 JFEBRN Cc1ccc(S(=O)(=O)NCC/N=C/c2cc3c(cc2Br)OCO3)cc1[N+](=O)[O-] ZINC000100102776 569752979 /nfs/dbraw/zinc/75/29/79/569752979.db2.gz OTIMKLBOKXRAJH-DJKKODMXSA-N 0 0 470.301 2.792 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101299881 569790214 /nfs/dbraw/zinc/79/02/14/569790214.db2.gz RDHOJVPMNXJAEE-SBONIWPVSA-N 0 0 459.593 2.605 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC ZINC000101300231 569790253 /nfs/dbraw/zinc/79/02/53/569790253.db2.gz ADIVBDHCOBZHBD-KSWXUPCASA-N 0 0 489.619 2.614 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1OC ZINC000101300225 569790259 /nfs/dbraw/zinc/79/02/59/569790259.db2.gz ADIVBDHCOBZHBD-OWGFFVCZSA-N 0 0 489.619 2.614 40 30 JFEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301573 569790426 /nfs/dbraw/zinc/79/04/26/569790426.db2.gz CVMDJEQBEKJCOE-IGQVJXEMSA-N 0 0 496.655 2.659 40 30 JFEBRN Cc1ccc(CN2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302111 569790532 /nfs/dbraw/zinc/79/05/32/569790532.db2.gz MFVSXGYNQYQKLY-JLBSRVSVSA-N 0 0 467.613 2.507 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1OC ZINC000101302052 569790560 /nfs/dbraw/zinc/79/05/60/569790560.db2.gz LKVSBYIEEDYINV-OWGFFVCZSA-N 0 0 474.604 2.852 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302626 569790615 /nfs/dbraw/zinc/79/06/15/569790615.db2.gz VUWPFOZGVPAGCW-DGACYOFESA-N 0 0 474.604 2.586 40 30 JFEBRN COc1ccc(CCN2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302619 569790623 /nfs/dbraw/zinc/79/06/23/569790623.db2.gz VUWPFOZGVPAGCW-WNJSPFFUSA-N 0 0 474.604 2.586 40 30 JFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309477 569791234 /nfs/dbraw/zinc/79/12/34/569791234.db2.gz VCLCHWPZFBBRJP-ZKACAFABSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101310048 569791411 /nfs/dbraw/zinc/79/14/11/569791411.db2.gz HZAAFXZIIQHUTP-GSXJYVHKSA-N 0 0 467.613 2.820 40 30 JFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313091 569791846 /nfs/dbraw/zinc/79/18/46/569791846.db2.gz UJZWLTRXLQZGNH-ZKACAFABSA-N 0 0 467.613 2.820 40 30 JFEBRN COc1cccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313703 569792444 /nfs/dbraw/zinc/79/24/44/569792444.db2.gz UCHVAZXQNTWNDG-ZZLOOYEUSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1OC ZINC000101314810 569792541 /nfs/dbraw/zinc/79/25/41/569792541.db2.gz LYJINTQEEHDSCV-AFNQKOGSSA-N 0 0 478.567 2.995 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1OC ZINC000101314798 569792556 /nfs/dbraw/zinc/79/25/56/569792556.db2.gz LYJINTQEEHDSCV-RPPHORKFSA-N 0 0 478.567 2.995 40 30 JFEBRN COc1ccc(CN2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318553 569793143 /nfs/dbraw/zinc/79/31/43/569793143.db2.gz WZYCNFVYDKNGLZ-OWGFFVCZSA-N 0 0 490.603 2.552 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318321 569793157 /nfs/dbraw/zinc/79/31/57/569793157.db2.gz DUIHGPNBKBLRFP-ZKACAFABSA-N 0 0 467.613 2.820 40 30 JFEBRN C/C(=N/O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\O)C2)([N+](=O)[O-])CC[C@@]1(C)O ZINC000104252934 569844125 /nfs/dbraw/zinc/84/41/25/569844125.db2.gz CQBLHBRWIJWRDM-JPANTXCOSA-N 0 0 458.512 2.600 40 30 JFEBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)cc3Br)C2=O)o1 ZINC000108184868 569858962 /nfs/dbraw/zinc/85/89/62/569858962.db2.gz IYRHADAEVCCDPV-AUWJEWJLSA-N 0 0 490.266 2.833 40 30 JFEBRN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000108188307 569858979 /nfs/dbraw/zinc/85/89/79/569858979.db2.gz AVRGXLOPXZHVNU-WQRHYEAKSA-N 0 0 498.488 2.838 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000222781870 569890947 /nfs/dbraw/zinc/89/09/47/569890947.db2.gz GSZDDTNKKIWQEE-SFHVURJKSA-N 0 0 478.014 2.821 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000222869165 569893127 /nfs/dbraw/zinc/89/31/27/569893127.db2.gz SDLPUZVFRNFKGH-SFHVURJKSA-N 0 0 475.586 2.776 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222963136 569895621 /nfs/dbraw/zinc/89/56/21/569895621.db2.gz JBFDOWHNTHWSKY-LJQANCHMSA-N 0 0 499.633 2.788 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000223292254 569906445 /nfs/dbraw/zinc/90/64/45/569906445.db2.gz VBMBIDGDNNKGOZ-ZDUSSCGKSA-N 0 0 457.559 2.908 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000408702290 570022417 /nfs/dbraw/zinc/02/24/17/570022417.db2.gz AUCZSXPXHKSTJU-UHFFFAOYSA-N 0 0 459.524 2.516 40 30 JFEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1 ZINC000408729842 570028827 /nfs/dbraw/zinc/02/88/27/570028827.db2.gz JTWWPFRYQPNFOH-PZDOZLBDSA-N 0 0 450.516 2.547 40 30 JFEBRN COc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408729988 570028907 /nfs/dbraw/zinc/02/89/07/570028907.db2.gz MMGDCXXZHHWKTE-RQLGBQGVSA-N 0 0 463.559 2.604 40 30 JFEBRN COc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408729986 570028931 /nfs/dbraw/zinc/02/89/31/570028931.db2.gz MMGDCXXZHHWKTE-FJWZAKCXSA-N 0 0 463.559 2.604 40 30 JFEBRN COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1OC ZINC000408730472 570029066 /nfs/dbraw/zinc/02/90/66/570029066.db2.gz RFFMOLJHVUFTQZ-MGSPXPDISA-N 0 0 477.586 2.907 40 30 JFEBRN C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000226092185 570037112 /nfs/dbraw/zinc/03/71/12/570037112.db2.gz OWJLGHPNCCCNRU-MRXNPFEDSA-N 0 0 462.296 2.934 40 30 JFEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000408809936 570048766 /nfs/dbraw/zinc/04/87/66/570048766.db2.gz SSEZBZNHAITGAF-RNHBDSLOSA-N 0 0 476.529 2.949 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C(=O)NC1=S ZINC000408901878 570068940 /nfs/dbraw/zinc/06/89/40/570068940.db2.gz IFXQTAQZEGTFCD-SFQUDFHCSA-N 0 0 469.494 2.665 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C(=O)NC1=S ZINC000408903161 570069638 /nfs/dbraw/zinc/06/96/38/570069638.db2.gz VAHJJJMKDIJNCD-MDWZMJQESA-N 0 0 497.367 2.602 40 30 JFEBRN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21)N1CCOCC1 ZINC000408962809 570086501 /nfs/dbraw/zinc/08/65/01/570086501.db2.gz VKYNFNRJMAEJHS-WSDLNYQXSA-N 0 0 452.427 2.763 40 30 JFEBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(OCC#N)cc3)sc2=N1 ZINC000409038715 570107009 /nfs/dbraw/zinc/10/70/09/570107009.db2.gz FIZVHSAEPLPJLF-MNJKBJKMSA-N 0 0 459.527 2.701 40 30 JFEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409077126 570120306 /nfs/dbraw/zinc/12/03/06/570120306.db2.gz CPSPNLDSSLXMCR-UHFFFAOYSA-N 0 0 484.446 2.947 40 30 JFEBRN CCOC(=O)COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1I ZINC000409094728 570126089 /nfs/dbraw/zinc/12/60/89/570126089.db2.gz FOWRDBOSCKDVKF-DJKKODMXSA-N 0 0 470.223 2.982 40 30 JFEBRN COC(=O)COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1I ZINC000409103644 570129390 /nfs/dbraw/zinc/12/93/90/570129390.db2.gz AUAQFAAIICLYKL-QGMBQPNBSA-N 0 0 456.196 2.592 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC ZINC000409145918 570146853 /nfs/dbraw/zinc/14/68/53/570146853.db2.gz RGCIZNJAMGBMSR-GXDHUFHOSA-N 0 0 452.248 2.781 40 30 JFEBRN O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1Br ZINC000409212653 570170591 /nfs/dbraw/zinc/17/05/91/570170591.db2.gz RHPDTDZGYQCVIP-XKZIYDEJSA-N 0 0 499.329 2.990 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000263635674 570173778 /nfs/dbraw/zinc/17/37/78/570173778.db2.gz VOBDXTSTTMAKHK-ZNONHZOBSA-N 0 0 476.541 2.990 40 30 JFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1 ZINC000409280671 570191092 /nfs/dbraw/zinc/19/10/92/570191092.db2.gz BWZLSEXLYCUXQW-UHFFFAOYSA-N 0 0 499.365 2.841 40 30 JFEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408548019 570194042 /nfs/dbraw/zinc/19/40/42/570194042.db2.gz BXCQMFJBKORBGL-YBFXNURJSA-N 0 0 481.461 2.977 40 30 JFEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408548976 570194322 /nfs/dbraw/zinc/19/43/22/570194322.db2.gz ONXMLQGHWVKTHA-YBFXNURJSA-N 0 0 481.461 2.977 40 30 JFEBRN N#Cc1ccccc1S(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 ZINC000003841443 194363569 /nfs/dbraw/zinc/36/35/69/194363569.db2.gz QZAYITMDEMNPMO-FXAWDEMLSA-N 0 0 474.542 2.780 40 30 biogenic,in-vitro JFEBRN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O ZINC000004110575 194379304 /nfs/dbraw/zinc/37/93/04/194379304.db2.gz YFNQXFWZDSWJQG-RDGWCUKFSA-N 0 0 452.301 2.809 40 30 JFEBRN N#Cc1c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(-c2cccs2)c2c1-c1ccccc1CC2 ZINC000005540366 194406755 /nfs/dbraw/zinc/40/67/55/194406755.db2.gz SIMXXVPFGGJRMS-QANUBGTFSA-N 0 0 482.583 2.556 40 30 JFEBRN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(N3CCCCC3)[nH]c(N3CCCCC3)n1)OCO2 ZINC000059391866 195398493 /nfs/dbraw/zinc/39/84/93/195398493.db2.gz MIAVHYCLPRSCIO-LPYMAVHISA-N 0 0 454.491 2.935 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)cc1 ZINC000096306602 130057316 /nfs/dbraw/zinc/05/73/16/130057316.db2.gz LWOCUSUIPHZCSZ-DHRITJCHSA-N 0 0 466.929 2.980 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000033939963 518847414 /nfs/dbraw/zinc/84/74/14/518847414.db2.gz HHMWXHFPVQMVCO-LKCWHPEISA-N 0 0 477.605 2.724 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 ZINC000033939964 518847455 /nfs/dbraw/zinc/84/74/55/518847455.db2.gz HHMWXHFPVQMVCO-YHRGRJCOSA-N 0 0 477.605 2.724 40 30 JFEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000032639591 519572040 /nfs/dbraw/zinc/57/20/40/519572040.db2.gz BDWDZSBWQAAXTG-HJUNTIBCSA-N 0 0 478.377 2.939 40 30 JFEBRN CCOC(=O)C=C(C)NNc1cc(NNC(C)=CC(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016682245 520433943 /nfs/dbraw/zinc/43/39/43/520433943.db2.gz DOOCFHWMKLDUEW-YZLQMOBTSA-N 0 0 452.424 2.985 40 30 JFEBRN CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009056894 520632020 /nfs/dbraw/zinc/63/20/20/520632020.db2.gz AHNHKNXRCSZXKT-WQRHYEAKSA-N 0 0 491.503 2.868 40 30 JFEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)c(O)c(OC)c2)c([N+](=O)[O-])c1 ZINC000009140145 520798515 /nfs/dbraw/zinc/79/85/15/520798515.db2.gz LTRXLGLZGANAMB-UDWIEESQSA-N 0 0 452.489 2.794 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000012507796 520854946 /nfs/dbraw/zinc/85/49/46/520854946.db2.gz INEUFGKPTHIBSJ-DHRITJCHSA-N 0 0 466.929 2.980 40 30 JFEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1 ZINC000032815346 522134699 /nfs/dbraw/zinc/13/46/99/522134699.db2.gz JEIRGCDPOXMMIG-YZSQISJMSA-N 0 0 459.554 2.579 40 30 JFEBRN COc1ccccc1C(=O)Oc1ccc(/C=N/n2c3nncn3nc(C(C)(C)C)c2=O)cc1OC ZINC000001100623 524363383 /nfs/dbraw/zinc/36/33/83/524363383.db2.gz KZCLYAOBYBVPDA-LGJNPRDNSA-N 0 0 476.493 2.702 40 30 JFEBRN COc1ccc(NC(=O)C(=CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)NC2=S)C(C)=O)cc1 ZINC000008665125 524450137 /nfs/dbraw/zinc/45/01/37/524450137.db2.gz DCCBULCOUKXNKQ-VCAAISMGSA-N 0 0 481.530 2.882 40 30 JFEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OC(F)F)cc2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009140309 527359275 /nfs/dbraw/zinc/35/92/75/527359275.db2.gz PXHKULXZWTXBJJ-CIAFOILYSA-N 0 0 456.427 2.663 40 30 JFEBRN N#Cc1c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2cccs2)c2c1-c1ccccc1CC2 ZINC000005540351 554491949 /nfs/dbraw/zinc/49/19/49/554491949.db2.gz SIMXXVPFGGJRMS-KXWVNSKHSA-N 0 0 482.583 2.556 40 30 JFEBRN N#C/C(C(=O)N1CCCCC1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000009373276 555134851 /nfs/dbraw/zinc/13/48/51/555134851.db2.gz DWQIFMGNDOHVCW-UGBJAHLISA-N 0 0 484.503 2.828 40 30 JFEBRN CCOC(=O)/C(=N\Nc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000014359580 555798442 /nfs/dbraw/zinc/79/84/42/555798442.db2.gz KEMVLNLWIOECRC-FCDQGJHFSA-N 0 0 495.399 2.744 40 30 JFEBRN CC[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000015188491 555883432 /nfs/dbraw/zinc/88/34/32/555883432.db2.gz LUXFRWZJTIPXRY-INIZCTEOSA-N 0 0 496.501 2.963 40 30 JFEBRN C=CCN1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)c(OC)c2)CC1 ZINC000022929536 555982030 /nfs/dbraw/zinc/98/20/30/555982030.db2.gz UBCSURAWQKKDNI-DEOSSOPVSA-N 0 0 464.570 2.640 40 30 JFEBRN C#CCOc1c(I)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC ZINC000016688319 556152179 /nfs/dbraw/zinc/15/21/79/556152179.db2.gz LIXNITUMZPVVMX-LCYFTJDESA-N 0 0 496.326 2.515 40 30 JFEBRN CC1=C[C@@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 ZINC000030880751 556386430 /nfs/dbraw/zinc/38/64/30/556386430.db2.gz NEEUPOZTFXPNKA-FIXSFTCYSA-N 0 0 472.655 2.855 40 30 biogenic,in-vitro JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000032504086 556438582 /nfs/dbraw/zinc/43/85/82/556438582.db2.gz MNXLYKPHVBMONM-SJBDXFSSSA-N 0 0 488.031 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000032504744 556438937 /nfs/dbraw/zinc/43/89/37/556438937.db2.gz UEOMPKBNBWJUSF-NZBXZTISSA-N 0 0 460.577 2.544 40 30 JFEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)cc1 ZINC000032507828 556442467 /nfs/dbraw/zinc/44/24/67/556442467.db2.gz QRGFNBMWIOIBNL-NZBXZTISSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507799 556442482 /nfs/dbraw/zinc/44/24/82/556442482.db2.gz VTVMPCPJTLEFKP-NZBXZTISSA-N 0 0 458.561 2.645 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032508214 556443116 /nfs/dbraw/zinc/44/31/16/556443116.db2.gz DYVRNTQTQDFUOD-CZHUJUOQSA-N 0 0 464.952 2.913 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032508219 556443158 /nfs/dbraw/zinc/44/31/58/556443158.db2.gz KEXVPXUMPIGPGI-XJGHBGDUSA-N 0 0 464.952 2.913 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639189 556457681 /nfs/dbraw/zinc/45/76/81/556457681.db2.gz QXCHDKYZDPQJSF-QDVZPWOHSA-N 0 0 477.967 2.605 40 30 JFEBRN Fc1ccc(COc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000059418296 569603146 /nfs/dbraw/zinc/60/31/46/569603146.db2.gz KGHHZVRHFBVXIL-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)C[C@@H](C)O1 ZINC000059522973 569606441 /nfs/dbraw/zinc/60/64/41/569606441.db2.gz ZUVGSYZZMWWPDF-WADAQOFFSA-N 0 0 462.484 2.567 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000033746309 569633445 /nfs/dbraw/zinc/63/34/45/569633445.db2.gz XZCQZFOGFNGWNL-HXUWFJFHSA-N 0 0 497.577 2.676 40 30 JFEBRN Clc1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000033958321 569639449 /nfs/dbraw/zinc/63/94/49/569639449.db2.gz GLQJMHQKWYBLGF-BUVRLJJBSA-N 0 0 469.933 2.904 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000034706257 569649523 /nfs/dbraw/zinc/64/95/23/569649523.db2.gz FDBWGZRAOYDOBP-XDCJIHQESA-N 0 0 495.528 2.986 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000035087354 569674558 /nfs/dbraw/zinc/67/45/58/569674558.db2.gz VSJZTLKEAVEALE-XWRIVVANSA-N 0 0 457.523 2.888 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000035086063 569674636 /nfs/dbraw/zinc/67/46/36/569674636.db2.gz PJABGLUCPBJEHQ-LJQANCHMSA-N 0 0 485.541 2.806 40 30 JFEBRN COC(=O)C[C@H](O)CC(=O)C=Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C ZINC000085484738 569711027 /nfs/dbraw/zinc/71/10/27/569711027.db2.gz ULUNETUXUVEFLH-RXQFDZFGSA-N 0 0 493.557 2.698 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 ZINC000085953420 569716646 /nfs/dbraw/zinc/71/66/46/569716646.db2.gz GVFFJRUJPVCVQQ-OTNPHJDUSA-N 0 0 470.565 2.933 40 30 JFEBRN CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)CC1 ZINC000100153094 569754094 /nfs/dbraw/zinc/75/40/94/569754094.db2.gz LJPRKSLRVRGWTE-ATJXCDBQSA-N 0 0 457.512 2.808 40 30 JFEBRN O=C(CN1C(=O)SC(=CC2=CO[C@H]3C=CCC=C3C2=O)C1=O)N1CCN(c2ccccc2)CC1 ZINC000100393962 569758699 /nfs/dbraw/zinc/75/86/99/569758699.db2.gz SMVDVPUQMYLKDL-MDDGBCEHSA-N 0 0 477.542 2.509 40 30 JFEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100894576 569774614 /nfs/dbraw/zinc/77/46/14/569774614.db2.gz LLNQAVVFXKRRCO-MLSMKVKPSA-N 0 0 461.565 2.741 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1OC ZINC000101302066 569790553 /nfs/dbraw/zinc/79/05/53/569790553.db2.gz LKVSBYIEEDYINV-LCQAGCGISA-N 0 0 474.604 2.852 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1OC ZINC000101307142 569790940 /nfs/dbraw/zinc/79/09/40/569790940.db2.gz CKSGSGPMIWHVKL-BLUJNEACSA-N 0 0 476.576 2.557 40 30 JFEBRN CCOc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309290 569791242 /nfs/dbraw/zinc/79/12/42/569791242.db2.gz IKQOOPCTBTUNFI-ZKACAFABSA-N 0 0 483.612 2.602 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309276 569791251 /nfs/dbraw/zinc/79/12/51/569791251.db2.gz YWZJKDBWBVCEFN-LCQAGCGISA-N 0 0 490.603 2.947 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312707 569791761 /nfs/dbraw/zinc/79/17/61/569791761.db2.gz SABSITNMEZBXFG-FYSZDROOSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1cccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313700 569792396 /nfs/dbraw/zinc/79/23/96/569792396.db2.gz UCHVAZXQNTWNDG-XXDZYSKCSA-N 0 0 476.576 2.557 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314838 569792657 /nfs/dbraw/zinc/79/26/57/569792657.db2.gz WQCANZBHAPGNCV-CCPSXUOJSA-N 0 0 471.576 2.650 40 30 JFEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316458 569792719 /nfs/dbraw/zinc/79/27/19/569792719.db2.gz ROVMBIYMEODJLI-VAYKLRKYSA-N 0 0 450.582 2.983 40 30 JFEBRN CCCCCCCCn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(C(N)=O)cc2)n(C)c1=O ZINC000101464209 569798584 /nfs/dbraw/zinc/79/85/84/569798584.db2.gz OTDCWZKFKFAXHU-UHFFFAOYSA-N 0 0 450.543 2.906 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000102009342 569808932 /nfs/dbraw/zinc/80/89/32/569808932.db2.gz DYMIYPIGNVLNED-YIILKADPSA-N 0 0 481.501 2.596 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000102009545 569808948 /nfs/dbraw/zinc/80/89/48/569808948.db2.gz MASSNBWMOCDRDM-ORPRQENYSA-N 0 0 473.522 2.506 40 30 JFEBRN CCOc1ccc(NC(=O)C(NN)=C(C(=O)OC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000104297262 569844978 /nfs/dbraw/zinc/84/49/78/569844978.db2.gz NENMRBJMLICCCH-LBBJGNCOSA-N 0 0 457.874 2.598 40 30 JFEBRN CCOc1ccc(/C=C2/C(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)/C(=N\C(C)=O)N2C)cc1 ZINC000104302274 569844996 /nfs/dbraw/zinc/84/49/96/569844996.db2.gz PBXATZZYLXNIRR-WFLDLXQVSA-N 0 0 459.458 2.789 40 30 JFEBRN COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918565 569863405 /nfs/dbraw/zinc/86/34/05/569863405.db2.gz RKYPLHATGRPXGA-CCHRGSQCSA-N 0 0 488.625 2.818 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000222781819 569890960 /nfs/dbraw/zinc/89/09/60/569890960.db2.gz GSZDDTNKKIWQEE-GOSISDBHSA-N 0 0 478.014 2.821 40 30 JFEBRN N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)cc2)CC1 ZINC000222832724 569892197 /nfs/dbraw/zinc/89/21/97/569892197.db2.gz WLPLATUSNFVGLO-UHFFFAOYSA-N 0 0 475.954 2.934 40 30 JFEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1 ZINC000223324172 569907524 /nfs/dbraw/zinc/90/75/24/569907524.db2.gz YXYAOWZPJVSCPV-UHFFFAOYSA-N 0 0 474.033 2.658 40 30 JFEBRN Brc1ccc(Nc2nc3nonc3nc2N=NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000408720989 570026655 /nfs/dbraw/zinc/02/66/55/570026655.db2.gz HRXPYMOMORBXKL-QRVIBDJDSA-N 0 0 495.341 2.645 40 30 JFEBRN CCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)ccc1O ZINC000408729297 570028695 /nfs/dbraw/zinc/02/86/95/570028695.db2.gz DHRMLWGFAAHRFX-FJWZAKCXSA-N 0 0 464.543 2.937 40 30 JFEBRN COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1OC ZINC000408730473 570028995 /nfs/dbraw/zinc/02/89/95/570028995.db2.gz RFFMOLJHVUFTQZ-XPCGLTFESA-N 0 0 477.586 2.907 40 30 JFEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1 ZINC000408730697 570029018 /nfs/dbraw/zinc/02/90/18/570029018.db2.gz UCXCBFULOGTFMV-RQLGBQGVSA-N 0 0 464.543 2.850 40 30 JFEBRN CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)o1 ZINC000408798326 570044796 /nfs/dbraw/zinc/04/47/96/570044796.db2.gz HSBPJPCWVIRMFX-WOJGMQOQSA-N 0 0 472.881 2.990 40 30 JFEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 ZINC000408859524 570057138 /nfs/dbraw/zinc/05/71/38/570057138.db2.gz XSPDXZFTRAAIGL-MNJKBJKMSA-N 0 0 461.543 2.758 40 30 JFEBRN CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C1=O ZINC000408874943 570060901 /nfs/dbraw/zinc/06/09/01/570060901.db2.gz FOCYVAFSZIVKSF-LICLKQGHSA-N 0 0 457.870 2.538 40 30 JFEBRN Cc1nnc([N-][NH+]=Cc2cc([N+](=O)[O-])c(N3CCCC[C@@H]3C)cc2N2CCCC[C@@H]2C)n1N ZINC000408976108 570089922 /nfs/dbraw/zinc/08/99/22/570089922.db2.gz PLZBSSNJZURMDI-ROQARDBDSA-N 0 0 455.567 3.412 40 30 JFEBRN C=CCOc1c(I)cc(I)cc1/C=N\n1cnnc1 ZINC000408979231 570090581 /nfs/dbraw/zinc/09/05/81/570090581.db2.gz QGMVBXWLENJHJM-FMQZQXMHSA-N 0 0 480.047 2.934 40 30 JFEBRN CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)N1CCOCC1 ZINC000409016626 570101337 /nfs/dbraw/zinc/10/13/37/570101337.db2.gz VDIWSLBPBDNPCR-MZJWZYIUSA-N 0 0 496.589 2.855 40 30 JFEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409065692 570116234 /nfs/dbraw/zinc/11/62/34/570116234.db2.gz IVQPRHGPCRDRBY-UHFFFAOYSA-N 0 0 453.476 2.825 40 30 JFEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409067950 570117156 /nfs/dbraw/zinc/11/71/56/570117156.db2.gz DXSPJJBOAPZFFK-UHFFFAOYSA-N 0 0 486.571 2.804 40 30 JFEBRN COC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C1=O ZINC000409185672 570160618 /nfs/dbraw/zinc/16/06/18/570160618.db2.gz OKLJHAFYQDJNAW-LZYBPNLTSA-N 0 0 478.288 2.802 40 30 JFEBRN C#CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564700 570202736 /nfs/dbraw/zinc/20/27/36/570202736.db2.gz DTLVSSCUHORLGS-UPNLOYSTSA-N 0 0 486.322 2.992 40 30 JFEBRN CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1 ZINC000030880927 291482751 /nfs/dbraw/zinc/48/27/51/291482751.db2.gz PHSJXSDCLKMMBB-FUDKSRODSA-N 0 0 459.612 2.940 40 30 biogenic,in-vitro JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 ZINC000004762071 194396026 /nfs/dbraw/zinc/39/60/26/194396026.db2.gz PDRSTMYNXAPFRQ-UPNLOYSTSA-N 0 0 485.533 2.997 40 30 JFEBRN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000059365247 195398008 /nfs/dbraw/zinc/39/80/08/195398008.db2.gz AUJGOYRBHHVQCE-MSXFZWOLSA-N 0 0 452.902 2.970 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000096306627 130057386 /nfs/dbraw/zinc/05/73/86/130057386.db2.gz JAAKHYUQSUZETC-BHGWPJFGSA-N 0 0 485.317 2.830 40 30 JFEBRN C=CCNC(=O)CN1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774122 130297606 /nfs/dbraw/zinc/29/76/06/130297606.db2.gz XNHBVTVSVKQMPW-RWEWTDSWSA-N 0 0 478.062 2.892 40 30 JFEBRN C/C(=N\OCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1)c1ccc2c(c1)OCO2 ZINC000009961214 518471701 /nfs/dbraw/zinc/47/17/01/518471701.db2.gz UFLVICXFEYKUKB-CCVNUDIWSA-N 0 0 450.455 2.719 40 30 JFEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000033939957 518847339 /nfs/dbraw/zinc/84/73/39/518847339.db2.gz AUDLUJRNQFXMSF-VNMMJCDCSA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)C(C)=Nc3nnnn32)cc1OCC ZINC000015016825 519003137 /nfs/dbraw/zinc/00/31/37/519003137.db2.gz DBOHYKVFGLINRD-OAHLLOKOSA-N 0 0 450.293 2.861 40 30 JFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639565 519861393 /nfs/dbraw/zinc/86/13/93/519861393.db2.gz FTMPUZRQXHHKHC-BLCHQYFCSA-N 0 0 464.350 2.693 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000035898342 519973302 /nfs/dbraw/zinc/97/33/02/519973302.db2.gz AZXWJLVXOCIIBY-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000035898269 519974016 /nfs/dbraw/zinc/97/40/16/519974016.db2.gz UFCZJOQOUMPATA-XDCJIHQESA-N 0 0 487.549 2.897 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000033834414 519974130 /nfs/dbraw/zinc/97/41/30/519974130.db2.gz KDVNIXAUVRVGPH-UPKQVVFYSA-N 0 0 470.566 2.945 40 30 JFEBRN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCCN2CCOCC2)cc1 ZINC000021486933 523242081 /nfs/dbraw/zinc/24/20/81/523242081.db2.gz IRZCGHFRJKOOFV-YZSQISJMSA-N 0 0 464.595 2.678 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1 ZINC000004763362 523943171 /nfs/dbraw/zinc/94/31/71/523943171.db2.gz PJNZPOURSDCNPX-UPNLOYSTSA-N 0 0 487.549 2.982 40 30 JFEBRN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1C ZINC000096306597 536633226 /nfs/dbraw/zinc/63/32/26/536633226.db2.gz RSPRYSITVVEBAP-BHGWPJFGSA-N 0 0 497.353 2.997 40 30 JFEBRN CO[C@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1 ZINC000005810385 554494430 /nfs/dbraw/zinc/49/44/30/554494430.db2.gz UPVTZWFGRUWONI-XEKGUZQTSA-N 0 0 451.453 2.676 40 30 JFEBRN COc1nc(N=NCc2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)nc(N2CCOCC2)n1 ZINC000008454007 554599318 /nfs/dbraw/zinc/59/93/18/554599318.db2.gz VVVZNGJTUDLAHT-WSDLNYQXSA-N 0 0 453.459 2.948 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2c2ccccc2c1=O ZINC000009670563 555387508 /nfs/dbraw/zinc/38/75/08/555387508.db2.gz GKQLUXAIPMJFOZ-UHFFFAOYSA-N 0 0 480.575 2.610 40 30 JFEBRN CCCN1c2ccccc2/C(=N/OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O ZINC000009613260 555448525 /nfs/dbraw/zinc/44/85/25/555448525.db2.gz AAXBTIPEUBISFL-RWEWTDSWSA-N 0 0 484.578 2.977 40 30 JFEBRN Cc1nn(Cc2ccccc2)c(C)c1CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009631075 555459552 /nfs/dbraw/zinc/45/95/52/555459552.db2.gz KMGVEFWKNQKNLD-BUVRLJJBSA-N 0 0 498.565 2.923 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000020169213 555680121 /nfs/dbraw/zinc/68/01/21/555680121.db2.gz FDBWGZRAOYDOBP-PRPYNDMISA-N 0 0 495.528 2.986 40 30 JFEBRN COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1OC(F)F ZINC000025396762 556213377 /nfs/dbraw/zinc/21/33/77/556213377.db2.gz ZWJJDHQNKCQNHW-MUUSSLEPSA-N 0 0 497.523 2.634 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3[nH]c2=O)[C@@H](O)c2ccco2)cc1 ZINC000018100927 556287665 /nfs/dbraw/zinc/28/76/65/556287665.db2.gz AOFZSBFZBLTBOC-HBTCSRNFSA-N 0 0 472.910 2.894 40 30 JFEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000018228678 556313531 /nfs/dbraw/zinc/31/35/31/556313531.db2.gz LLNQAVVFXKRRCO-NKWDDMGQSA-N 0 0 461.565 2.741 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000019723393 556362282 /nfs/dbraw/zinc/36/22/82/556362282.db2.gz AOIYIOVQXBVVHO-PRPYNDMISA-N 0 0 487.549 2.984 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000032501593 556437117 /nfs/dbraw/zinc/43/71/17/556437117.db2.gz IZVXHFIBZOEZFM-NNPZHPHLSA-N 0 0 462.568 2.717 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000032504205 556438629 /nfs/dbraw/zinc/43/86/29/556438629.db2.gz FCSABALGMWOICV-NSUIDEHESA-N 0 0 460.577 2.856 40 30 JFEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000032507803 556442445 /nfs/dbraw/zinc/44/24/45/556442445.db2.gz VTVMPCPJTLEFKP-ZBMNEDONSA-N 0 0 458.561 2.645 40 30 JFEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc3c(c2)OCO3)c1 ZINC000032507818 556442549 /nfs/dbraw/zinc/44/25/49/556442549.db2.gz IWDPBJPUGUSVQK-ZZLOOYEUSA-N 0 0 458.561 2.563 40 30 JFEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000032508215 556443127 /nfs/dbraw/zinc/44/31/27/556443127.db2.gz DYVRNTQTQDFUOD-XJGHBGDUSA-N 0 0 464.952 2.913 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)cc2)cc1 ZINC000032508322 556443132 /nfs/dbraw/zinc/44/31/32/556443132.db2.gz DUTUGOXBEHPZHU-SFEJASTKSA-N 0 0 460.577 2.544 40 30 JFEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000032508218 556443148 /nfs/dbraw/zinc/44/31/48/556443148.db2.gz KEXVPXUMPIGPGI-CZHUJUOQSA-N 0 0 464.952 2.913 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639190 556457638 /nfs/dbraw/zinc/45/76/38/556457638.db2.gz QXCHDKYZDPQJSF-YQBFYPLFSA-N 0 0 477.967 2.605 40 30 JFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639564 556458589 /nfs/dbraw/zinc/45/85/89/556458589.db2.gz FTMPUZRQXHHKHC-BREGNPSQSA-N 0 0 464.350 2.693 40 30 JFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000032639608 556458900 /nfs/dbraw/zinc/45/89/00/556458900.db2.gz WQCUBQUTWIOBRG-BREGNPSQSA-N 0 0 464.350 2.549 40 30 JFEBRN CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000253534195 560039921 /nfs/dbraw/zinc/03/99/21/560039921.db2.gz KQBCIGPPRFLKLS-UGZWERLZSA-N 0 0 478.670 2.985 40 30 biogenic,in-vitro JFEBRN CC(=O)OC[C@@]12[C@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3C=CO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000085340910 560076192 /nfs/dbraw/zinc/07/61/92/560076192.db2.gz QVORLEZTALRJNW-WBTQUOTHSA-N 0 0 492.565 2.900 40 30 biogenic,in-vitro JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000062825032 569614893 /nfs/dbraw/zinc/61/48/93/569614893.db2.gz FOTILERLLQFSHM-FMCGGJTJSA-N 0 0 467.327 2.691 40 30 JFEBRN C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1 ZINC000100500047 569762702 /nfs/dbraw/zinc/76/27/02/569762702.db2.gz CLPAFGKKVIFOLH-SVJWQLCWSA-N 0 0 484.672 2.853 40 30 JFEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000100918819 569775783 /nfs/dbraw/zinc/77/57/83/569775783.db2.gz IYWYLTJDNYWKNM-DSGGYQJVSA-N 0 0 465.578 2.960 40 30 JFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000036638764 569779603 /nfs/dbraw/zinc/77/96/03/569779603.db2.gz XYGFPMSTMABXKC-PAQRIORXSA-N 0 0 478.377 2.939 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1OC ZINC000101300227 569790202 /nfs/dbraw/zinc/79/02/02/569790202.db2.gz ADIVBDHCOBZHBD-CVGGIDTCSA-N 0 0 489.619 2.614 40 30 JFEBRN CC(C)c1ccc(N2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302562 569790524 /nfs/dbraw/zinc/79/05/24/569790524.db2.gz YKHFQGARLMIDKF-LHUFXSHWSA-N 0 0 467.613 2.936 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1OC ZINC000101305879 569790936 /nfs/dbraw/zinc/79/09/36/569790936.db2.gz PMECNNPAPAWHAO-ZZLOOYEUSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1OC ZINC000101305875 569791008 /nfs/dbraw/zinc/79/10/08/569791008.db2.gz PMECNNPAPAWHAO-XXDZYSKCSA-N 0 0 460.577 2.856 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309257 569791153 /nfs/dbraw/zinc/79/11/53/569791153.db2.gz IGIMOKJMONIXJS-NSARFRHESA-N 0 0 460.577 2.938 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309268 569791267 /nfs/dbraw/zinc/79/12/67/569791267.db2.gz YWZJKDBWBVCEFN-OWGFFVCZSA-N 0 0 490.603 2.947 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312558 569791735 /nfs/dbraw/zinc/79/17/35/569791735.db2.gz MDAZOQCOQYITFH-MYSGOMSKSA-N 0 0 453.586 2.511 40 30 JFEBRN Cc1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312193 569791779 /nfs/dbraw/zinc/79/17/79/569791779.db2.gz CTNUHVKTEKOSGN-BEDPTPRDSA-N 0 0 453.586 2.511 40 30 JFEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315463 569792635 /nfs/dbraw/zinc/79/26/35/569792635.db2.gz BDAMGRQRYNZXAH-YVQFLURJSA-N 0 0 450.532 2.847 40 30 JFEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315468 569792641 /nfs/dbraw/zinc/79/26/41/569792641.db2.gz BDAMGRQRYNZXAH-HPTAAFKRSA-N 0 0 450.532 2.847 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318323 569793176 /nfs/dbraw/zinc/79/31/76/569793176.db2.gz DUIHGPNBKBLRFP-LHUFXSHWSA-N 0 0 467.613 2.820 40 30 JFEBRN N#C/C(C(=O)NCc1ccco1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 ZINC000102963771 569830299 /nfs/dbraw/zinc/83/02/99/569830299.db2.gz LYICLHOIRNPYAM-RXKXMJEYSA-N 0 0 493.491 2.913 40 30 JFEBRN COc1ccccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000103027016 569832004 /nfs/dbraw/zinc/83/20/04/569832004.db2.gz QGTLUFKYZVMETP-WNIYRAMRSA-N 0 0 463.581 2.976 40 30 JFEBRN C/C(=N\O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C2)([N+](=O)[O-])CC[C@@]1(C)O ZINC000104252938 569844228 /nfs/dbraw/zinc/84/42/28/569844228.db2.gz CQBLHBRWIJWRDM-CKOBXZTLSA-N 0 0 458.512 2.600 40 30 JFEBRN COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118934118 569864086 /nfs/dbraw/zinc/86/40/86/569864086.db2.gz RKYPLHATGRPXGA-KOUKTTDPSA-N 0 0 488.625 2.818 40 30 JFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222733512 569889874 /nfs/dbraw/zinc/88/98/74/569889874.db2.gz YYSRGTGKCPTYOI-IBGZPJMESA-N 0 0 469.607 2.779 40 30 JFEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O ZINC000223400135 569909931 /nfs/dbraw/zinc/90/99/31/569909931.db2.gz CPUNLGNRCZGCLX-NRFANRHFSA-N 0 0 463.987 2.604 40 30 JFEBRN C=CCSc1nnc(NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)s1 ZINC000224168847 569935153 /nfs/dbraw/zinc/93/51/53/569935153.db2.gz MBUQCBQZPNFMEP-UHFFFAOYSA-N 0 0 479.005 2.892 40 30 JFEBRN C=CCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OC ZINC000408726323 570028141 /nfs/dbraw/zinc/02/81/41/570028141.db2.gz LLTMUAOMCKFGFE-KOEQRZSOSA-N 0 0 461.526 2.893 40 30 JFEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1 ZINC000408730694 570029026 /nfs/dbraw/zinc/02/90/26/570029026.db2.gz UCXCBFULOGTFMV-FJWZAKCXSA-N 0 0 464.543 2.850 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1cccs1 ZINC000408764834 570037800 /nfs/dbraw/zinc/03/78/00/570037800.db2.gz AHFJUTXLXABYAK-LVSKKATPSA-N 0 0 495.582 2.771 40 30 JFEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000408809916 570048753 /nfs/dbraw/zinc/04/87/53/570048753.db2.gz SSEZBZNHAITGAF-FQWPPLDYSA-N 0 0 476.529 2.949 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OC ZINC000408838323 570053283 /nfs/dbraw/zinc/05/32/83/570053283.db2.gz UXKMBNXUKWUPRG-VXLYETTFSA-N 0 0 457.302 2.550 40 30 JFEBRN COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCC(N)=O ZINC000408928829 570079244 /nfs/dbraw/zinc/07/92/44/570079244.db2.gz LGWKACNRBGOMTF-SXVBQMOPSA-N 0 0 482.562 2.630 40 30 JFEBRN COc1ccccc1NC(=O)COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000409007573 570098440 /nfs/dbraw/zinc/09/84/40/570098440.db2.gz PGQUPKFUCDJAAI-MZJWZYIUSA-N 0 0 480.500 2.924 40 30 JFEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O ZINC000409046282 570108845 /nfs/dbraw/zinc/10/88/45/570108845.db2.gz JTQWJTKOTIOZJV-MDWZMJQESA-N 0 0 457.245 2.513 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O ZINC000409115543 570133902 /nfs/dbraw/zinc/13/39/02/570133902.db2.gz JQGBUOJOZFWAAL-UHFFFAOYSA-N 0 0 451.932 2.669 40 30 JFEBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409138980 570143627 /nfs/dbraw/zinc/14/36/27/570143627.db2.gz KSCQBIVEQGEBRB-UDWIEESQSA-N 0 0 450.520 2.861 40 30 JFEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(N)=O ZINC000409296931 570195737 /nfs/dbraw/zinc/19/57/37/570195737.db2.gz UXYLKGFDFGSEOI-UHFFFAOYSA-N 0 0 488.298 2.937 40 30 JFEBRN C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C ZINC000031160267 291478731 /nfs/dbraw/zinc/47/87/31/291478731.db2.gz NETXGRNQKFELFY-QPJFUIDXSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000004788968 194399549 /nfs/dbraw/zinc/39/95/49/194399549.db2.gz RARLKUHNCJHCGW-GCKAQTDUSA-N 0 0 473.522 2.974 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004762081 194396068 /nfs/dbraw/zinc/39/60/68/194396068.db2.gz PDRSTMYNXAPFRQ-ZFGLAFRWSA-N 0 0 485.533 2.997 40 30 JFEBRN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004762902 194396459 /nfs/dbraw/zinc/39/64/59/194396459.db2.gz MUIZYPJIKIZSMN-JBYOLUDKSA-N 0 0 457.523 2.888 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1 ZINC000004762681 194396546 /nfs/dbraw/zinc/39/65/46/194396546.db2.gz AKYMVJSQYVFXRS-ZKYUUJBMSA-N 0 0 457.523 2.973 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC ZINC000004787021 194398871 /nfs/dbraw/zinc/39/88/71/194398871.db2.gz KYMNZRWWPFSTSK-FSJXIACGSA-N 0 0 487.549 2.897 40 30 JFEBRN C/C(=N\OCC(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1)c1ccc2c(c1)OCO2 ZINC000009398927 518470252 /nfs/dbraw/zinc/47/02/52/518470252.db2.gz YQYPTBJCYCWUQG-NCELDCMTSA-N 0 0 487.578 2.614 40 30 JFEBRN C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C ZINC000035270677 518666399 /nfs/dbraw/zinc/66/63/99/518666399.db2.gz NETXGRNQKFELFY-HEOVXKQASA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN C=C1C[C@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C ZINC000035270673 518667438 /nfs/dbraw/zinc/66/74/38/518667438.db2.gz NETXGRNQKFELFY-NQYQGYQASA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709091 518742502 /nfs/dbraw/zinc/74/25/02/518742502.db2.gz HUHZRKCFOAXIKG-QCUOAEKGSA-N 0 0 462.660 2.977 40 30 biogenic,in-vitro JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032634654 518823108 /nfs/dbraw/zinc/82/31/08/518823108.db2.gz GZOASRXRYVKAAV-BXXOHGBZSA-N 0 0 493.529 2.832 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000032634214 518825432 /nfs/dbraw/zinc/82/54/32/518825432.db2.gz XPQZJCRCHFAGOV-SQMCUVOGSA-N 0 0 474.004 2.856 40 30 JFEBRN C=CCOc1c(I)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000009260179 519006235 /nfs/dbraw/zinc/00/62/35/519006235.db2.gz ROEJFHUYLWFZPP-XYOKQWHBSA-N 0 0 484.315 2.677 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccncc1 ZINC000016194102 519210313 /nfs/dbraw/zinc/21/03/13/519210313.db2.gz YUQKPQMHRMXIHH-UHFFFAOYSA-N 0 0 467.507 2.830 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2c2ccccc2c1=O ZINC000011022758 519273682 /nfs/dbraw/zinc/27/36/82/519273682.db2.gz UVXYVNUAWIVDEK-UHFFFAOYSA-N 0 0 491.573 2.924 40 30 JFEBRN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O ZINC000012469954 520783286 /nfs/dbraw/zinc/78/32/86/520783286.db2.gz YFNQXFWZDSWJQG-ZXLZKYRFSA-N 0 0 452.301 2.809 40 30 JFEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)c(OC(C)=O)c(OC)c2)nc1 ZINC000009469754 520798177 /nfs/dbraw/zinc/79/81/77/520798177.db2.gz XKYHWDCUMATREF-WSDLNYQXSA-N 0 0 450.517 2.501 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501569 523886261 /nfs/dbraw/zinc/88/62/61/523886261.db2.gz CIXRFWAJSQJBAU-FDYMNBFWSA-N 0 0 462.568 2.717 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1 ZINC000004763384 523942932 /nfs/dbraw/zinc/94/29/32/523942932.db2.gz PJNZPOURSDCNPX-OTPBECDQSA-N 0 0 487.549 2.982 40 30 JFEBRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn2cc(Br)ccc2n1 ZINC000045789222 526084543 /nfs/dbraw/zinc/08/45/43/526084543.db2.gz WNCUNMNWMCKNKK-QGMBQPNBSA-N 0 0 452.290 2.968 40 30 in-vitro JFEBRN N#CCCN(CCC#N)c1ccc(/C=C2\N=C(CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000008653335 526456272 /nfs/dbraw/zinc/45/62/72/526456272.db2.gz ZUGCHGMIXIPYQE-QNGOZBTKSA-N 0 0 453.458 2.913 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000012525562 527119953 /nfs/dbraw/zinc/11/99/53/527119953.db2.gz ANVULLCZFGRDSO-BHGWPJFGSA-N 0 0 485.317 2.830 40 30 JFEBRN O=C(Nc1cc(OC(=O)C(F)(F)F)c2nonc2c1OC(=O)C(F)(F)F)C(F)(F)F ZINC000038140860 527129136 /nfs/dbraw/zinc/12/91/36/527129136.db2.gz TWPHWLDBEHOYSN-UHFFFAOYSA-N 0 0 455.145 2.659 40 30 JFEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cccc(Cl)c2)cc1 ZINC000001655566 553981799 /nfs/dbraw/zinc/98/17/99/553981799.db2.gz GIXCSRKJATXTCF-RCCKNPSSSA-N 0 0 474.988 2.849 40 30 JFEBRN C=CCOc1ccc([C@H]2[C@@H](C(=O)OC)[C@@](O)(c3ccccc3)CC(=O)[C@H]2C(=O)OC)cc1OC ZINC000005541915 554491970 /nfs/dbraw/zinc/49/19/70/554491970.db2.gz FKUGPXAADQCKAD-ONJIFJTESA-N 0 0 468.502 2.783 40 30 JFEBRN COc1cc(C=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000008819064 554703523 /nfs/dbraw/zinc/70/35/23/554703523.db2.gz JOMGBWKBKFHMKL-YDZHTSKRSA-N 0 0 455.540 2.831 40 30 JFEBRN c1ccc(COc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000008856891 554752982 /nfs/dbraw/zinc/75/29/82/554752982.db2.gz HWEPPRYYDPPAGJ-NLRVBDNBSA-N 0 0 475.553 2.570 40 30 JFEBRN C[C@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C ZINC000008952643 554836262 /nfs/dbraw/zinc/83/62/62/554836262.db2.gz XVGNCXGTKQLGAI-SRMGHZGKSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN COc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1 ZINC000013388816 555394425 /nfs/dbraw/zinc/39/44/25/555394425.db2.gz SYEKXPKYISXHBL-RQZCQDPDSA-N 0 0 479.492 2.569 40 30 JFEBRN COC(=O)c1ccc(NN=Cc2cc(I)c(OCCO)c(OC)c2)cc1 ZINC000013914425 555646419 /nfs/dbraw/zinc/64/64/19/555646419.db2.gz OAJFBWFESDIGDY-RGVLZGJSSA-N 0 0 470.263 2.904 40 30 JFEBRN CCOC(=O)c1ccc(/N=C2\SC(CC(N)=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000020168736 555679533 /nfs/dbraw/zinc/67/95/33/555679533.db2.gz MECSXZGRHKBWGU-APPAOHSRSA-N 0 0 471.535 2.888 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000020169139 555680143 /nfs/dbraw/zinc/68/01/43/555680143.db2.gz ZJHLMHRYKWRQKJ-PRPYNDMISA-N 0 0 487.549 2.897 40 30 JFEBRN N#Cc1c2c(sc1NC(=S)NC(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)CCC2 ZINC000014269607 555759842 /nfs/dbraw/zinc/75/98/42/555759842.db2.gz HUBJFQHNRIALFL-UHFFFAOYSA-N 0 0 457.537 2.980 40 30 JFEBRN C=CCn1c2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)n2c2ccccc2c1=O ZINC000012554684 556039239 /nfs/dbraw/zinc/03/92/39/556039239.db2.gz MFLJYSUZTJHTOD-UHFFFAOYSA-N 0 0 476.562 2.728 40 30 JFEBRN Cc1ccccc1Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012558829 556048913 /nfs/dbraw/zinc/04/89/13/556048913.db2.gz YXIQZULJWBZIRF-FOKLQQMPSA-N 0 0 467.327 2.989 40 30 JFEBRN COC(=O)C(NNC(C)(C)C)=C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2[nH]c1=O ZINC000017214730 556242235 /nfs/dbraw/zinc/24/22/35/556242235.db2.gz KFDJXIPHCKWCHN-SFBGNGGXSA-N 0 0 491.548 2.748 40 30 JFEBRN O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(=O)[nH]c(N3CCOCC3)nc1N2 ZINC000019820042 556388773 /nfs/dbraw/zinc/38/87/73/556388773.db2.gz MEBCTSQOAQRDAP-INIZCTEOSA-N 0 0 457.328 2.934 40 30 JFEBRN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[nH]c(N3CCOCC3)nc1N2 ZINC000019820040 556388931 /nfs/dbraw/zinc/38/89/31/556388931.db2.gz MEBCTSQOAQRDAP-MRXNPFEDSA-N 0 0 457.328 2.934 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032504203 556438604 /nfs/dbraw/zinc/43/86/04/556438604.db2.gz FCSABALGMWOICV-NSARFRHESA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000032505609 556439415 /nfs/dbraw/zinc/43/94/15/556439415.db2.gz JQBVHPMZNCGLEF-ZAKLOSRSSA-N 0 0 452.504 2.818 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506454 556439958 /nfs/dbraw/zinc/43/99/58/556439958.db2.gz BLVRIXUZYDTCGT-PCBDGJDSSA-N 0 0 493.529 2.832 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635328 556457195 /nfs/dbraw/zinc/45/71/95/556457195.db2.gz RVFRWCLTNALPBT-YQBFYPLFSA-N 0 0 477.967 2.605 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639188 556457748 /nfs/dbraw/zinc/45/77/48/556457748.db2.gz QXCHDKYZDPQJSF-OBVRQNTFSA-N 0 0 477.967 2.605 40 30 JFEBRN CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc31)CC2 ZINC000059417929 569602974 /nfs/dbraw/zinc/60/29/74/569602974.db2.gz KUDQLCKBJNUMMF-STBIYBPSSA-N 0 0 459.554 2.633 40 30 JFEBRN CCN(CC)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(O)c1 ZINC000059514408 569606375 /nfs/dbraw/zinc/60/63/75/569606375.db2.gz IHNIADSVSBUCKO-JJIBRWJFSA-N 0 0 454.579 2.696 40 30 JFEBRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(I)cc1 ZINC000035603570 569705441 /nfs/dbraw/zinc/70/54/41/569705441.db2.gz HETNZWBHUCBBIF-HNNXBMFYSA-N 0 0 497.292 2.854 40 30 JFEBRN CO[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1 ZINC000085953421 569716846 /nfs/dbraw/zinc/71/68/46/569716846.db2.gz GVFFJRUJPVCVQQ-RCOXNQKVSA-N 0 0 470.565 2.933 40 30 JFEBRN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304544 569790843 /nfs/dbraw/zinc/79/08/43/569790843.db2.gz AUPUUSNLOZXNEK-PFXHXHRVSA-N 0 0 464.540 2.687 40 30 JFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101310054 569791356 /nfs/dbraw/zinc/79/13/56/569791356.db2.gz HZAAFXZIIQHUTP-MGKMZIABSA-N 0 0 467.613 2.820 40 30 JFEBRN CCOc1cc(Br)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311280 569791614 /nfs/dbraw/zinc/79/16/14/569791614.db2.gz BPPNLFQGQZAVDO-INYHQCFRSA-N 0 0 477.402 2.868 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312709 569791812 /nfs/dbraw/zinc/79/18/12/569791812.db2.gz SABSITNMEZBXFG-DGJSXLQFSA-N 0 0 464.540 2.687 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1OC ZINC000101312167 569791821 /nfs/dbraw/zinc/79/18/21/569791821.db2.gz UYJURWCZAPVBBT-ZZLOOYEUSA-N 0 0 460.577 2.856 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312786 569791856 /nfs/dbraw/zinc/79/18/56/569791856.db2.gz WPCRVHKMWPJINL-XXDZYSKCSA-N 0 0 476.576 2.557 40 30 JFEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316746 569792796 /nfs/dbraw/zinc/79/27/96/569792796.db2.gz YESBBYZHLSDHMS-ZKACAFABSA-N 0 0 467.613 2.936 40 30 JFEBRN C=CCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCc1ccccc1 ZINC000102963337 569830292 /nfs/dbraw/zinc/83/02/92/569830292.db2.gz LGIZRKKCVZDPFU-WOXHELBBSA-N 0 0 481.524 2.559 40 30 JFEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104057918 569840164 /nfs/dbraw/zinc/84/01/64/569840164.db2.gz CRONVERWYNSTMA-BURNTYAHSA-N 0 0 498.575 2.659 40 30 JFEBRN Cc1ccc(S(=O)(=O)N/N=C2C(=N\NS(=O)(=O)c3ccc(C)cc3)/[C@H]3CC[C@@H]/2C3)cc1 ZINC000104187045 569842651 /nfs/dbraw/zinc/84/26/51/569842651.db2.gz HRPPPVYBPHTHCE-SXYZUMAOSA-N 0 0 460.581 2.702 40 30 JFEBRN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)OCO[C@@H](C)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104254227 569844120 /nfs/dbraw/zinc/84/41/20/569844120.db2.gz DWIFLTQPSUTJNJ-JWWGGVBKSA-N 0 0 470.565 2.933 40 30 JFEBRN CC(C)(C)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000104297739 569844994 /nfs/dbraw/zinc/84/49/94/569844994.db2.gz RSYCCUXZNGIGKS-JJIBRWJFSA-N 0 0 498.412 2.791 40 30 JFEBRN COc1ccccc1NC(=O)/C(=C\NC(=S)NCCNc1ccc(OC)c(OC)c1)C(C)=O ZINC000104304724 569845087 /nfs/dbraw/zinc/84/50/87/569845087.db2.gz FMZLEWFFPRYEPC-VKAVYKQESA-N 0 0 472.567 2.700 40 30 JFEBRN C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000051353927 569851994 /nfs/dbraw/zinc/85/19/94/569851994.db2.gz RNJTWPAZJXFPGF-NWVWQQAFSA-N 0 0 480.615 2.776 40 30 JFEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCCc1ccccc1 ZINC000107564858 569856575 /nfs/dbraw/zinc/85/65/75/569856575.db2.gz ASBTVLSUDUPJPH-UHFFFAOYSA-N 0 0 453.543 2.984 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000138227017 569865801 /nfs/dbraw/zinc/86/58/01/569865801.db2.gz AFIOBPIOKYHVCJ-JBZDTAIVSA-N 0 0 471.506 2.608 40 30 JFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000222733432 569889821 /nfs/dbraw/zinc/88/98/21/569889821.db2.gz YYSRGTGKCPTYOI-LJQANCHMSA-N 0 0 469.607 2.779 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000223377383 569909322 /nfs/dbraw/zinc/90/93/22/569909322.db2.gz BMENHPYVJDGYDI-UHFFFAOYSA-N 0 0 473.551 2.559 40 30 JFEBRN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 ZINC000224508626 569946707 /nfs/dbraw/zinc/94/67/07/569946707.db2.gz BKCYWRYIHVJGNA-UHFFFAOYSA-N 0 0 474.033 2.658 40 30 JFEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2)S1(=O)=O ZINC000224586409 569949657 /nfs/dbraw/zinc/94/96/57/569949657.db2.gz GKRKYHAOSDDNPR-UHFFFAOYSA-N 0 0 458.536 2.966 40 30 JFEBRN COc1cc(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)ccc1OC(C)=O ZINC000408721152 570026641 /nfs/dbraw/zinc/02/66/41/570026641.db2.gz LJDGNDMRJGEZOB-YVNNLAQVSA-N 0 0 498.297 2.743 40 30 JFEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408729891 570028786 /nfs/dbraw/zinc/02/87/86/570028786.db2.gz KOUUPOAVJPPMOY-IMEWXKHHSA-N 0 0 462.531 2.798 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cccs1 ZINC000408769909 570038679 /nfs/dbraw/zinc/03/86/79/570038679.db2.gz QLPMPHCKIISYKG-LVSKKATPSA-N 0 0 465.556 2.762 40 30 JFEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245229558 570056051 /nfs/dbraw/zinc/05/60/51/570056051.db2.gz AUDLUJRNQFXMSF-WNTJZUELSA-N 0 0 469.626 2.857 40 30 JFEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)cc1 ZINC000408859522 570057150 /nfs/dbraw/zinc/05/71/50/570057150.db2.gz XSPDXZFTRAAIGL-BARSGRSVSA-N 0 0 461.543 2.758 40 30 JFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1OC ZINC000408860376 570057283 /nfs/dbraw/zinc/05/72/83/570057283.db2.gz ZPZSOJYCGGQVKT-VXLYETTFSA-N 0 0 456.318 2.737 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(I)c(OC)c(OCC)c2)C(=O)NC1=S ZINC000408902451 570069382 /nfs/dbraw/zinc/06/93/82/570069382.db2.gz NVABEHSMUBHODS-YRNVUSSQSA-N 0 0 472.304 2.511 40 30 JFEBRN C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)NC1=S ZINC000408903684 570070163 /nfs/dbraw/zinc/07/01/63/570070163.db2.gz WHHJBJMNOHQMKW-MHWRWJLKSA-N 0 0 453.476 2.995 40 30 JFEBRN CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408930559 570079705 /nfs/dbraw/zinc/07/97/05/570079705.db2.gz YQWXBWKBLLWNEN-QJYUKRAPSA-N 0 0 452.536 2.621 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1C ZINC000408940221 570082452 /nfs/dbraw/zinc/08/24/52/570082452.db2.gz BTADOHHMYOFDGW-SRAHDCGTSA-N 0 0 482.537 2.516 40 30 JFEBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(OCC#N)cc3)sc2=N1 ZINC000409038711 570107003 /nfs/dbraw/zinc/10/70/03/570107003.db2.gz FIZVHSAEPLPJLF-BARSGRSVSA-N 0 0 459.527 2.701 40 30 JFEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S1 ZINC000409083763 570122378 /nfs/dbraw/zinc/12/23/78/570122378.db2.gz WEWRHNSXRGXQFM-WJDWOHSUSA-N 0 0 463.508 2.595 40 30 JFEBRN C=CCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 ZINC000409115115 570133746 /nfs/dbraw/zinc/13/37/46/570133746.db2.gz ILOBQZDRALIXDO-UHFFFAOYSA-N 0 0 456.305 2.789 40 30 JFEBRN C=CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O ZINC000409130890 570140039 /nfs/dbraw/zinc/14/00/39/570140039.db2.gz XAZCXHZXCREBCZ-BJMVGYQFSA-N 0 0 496.042 2.680 40 30 JFEBRN CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000257345493 570151953 /nfs/dbraw/zinc/15/19/53/570151953.db2.gz WJOHZNCJWYWUJD-AHHWWFDXSA-N 0 0 494.531 2.938 40 30 JFEBRN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OCC#N ZINC000409195307 570163354 /nfs/dbraw/zinc/16/33/54/570163354.db2.gz OHKSMAJZDUCKLN-JWGURIENSA-N 0 0 492.557 2.983 40 30 JFEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C ZINC000263635673 570173781 /nfs/dbraw/zinc/17/37/81/570173781.db2.gz VOBDXTSTTMAKHK-CEEJXBRESA-N 0 0 476.541 2.990 40 30 JFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1 ZINC000409280880 570191204 /nfs/dbraw/zinc/19/12/04/570191204.db2.gz KZHGSXQXPLZLBV-UHFFFAOYSA-N 0 0 485.338 2.587 40 30 JFEBRN COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409286273 570192635 /nfs/dbraw/zinc/19/26/35/570192635.db2.gz ZSBTZGFTWVUHFS-UHFFFAOYSA-N 0 0 475.255 2.810 40 30 JFEBRN C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C ZINC000031160263 291478737 /nfs/dbraw/zinc/47/87/37/291478737.db2.gz NETXGRNQKFELFY-PGDCCCOZSA-N 0 0 470.518 2.815 40 30 biogenic,in-vitro JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1 ZINC000004761944 194396089 /nfs/dbraw/zinc/39/60/89/194396089.db2.gz QGRSDRKOBWOVQF-MMACOIQUSA-N 0 0 457.523 2.973 40 30 JFEBRN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004762911 194396428 /nfs/dbraw/zinc/39/64/28/194396428.db2.gz MUIZYPJIKIZSMN-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1 ZINC000004762660 194396531 /nfs/dbraw/zinc/39/65/31/194396531.db2.gz AKYMVJSQYVFXRS-UQIDSAAFSA-N 0 0 457.523 2.973 40 30 JFEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004764067 194396775 /nfs/dbraw/zinc/39/67/75/194396775.db2.gz HUTWLTKAGAWUQW-JBYOLUDKSA-N 0 0 457.523 2.888 40 30 JFEBRN CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O ZINC000004766776 194397532 /nfs/dbraw/zinc/39/75/32/194397532.db2.gz CTBVQIHJBOGZKB-XFPJRNFQSA-N 0 0 473.522 2.594 40 30 JFEBRN N#Cc1c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2cccs2)c2c1-c1ccccc1CC2 ZINC000005540356 194406527 /nfs/dbraw/zinc/40/65/27/194406527.db2.gz SIMXXVPFGGJRMS-IRPDTPLQSA-N 0 0 482.583 2.556 40 30 JFEBRN N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000012620430 195056707 /nfs/dbraw/zinc/05/67/07/195056707.db2.gz XWVKKLFPFDUMDV-KELYRIONSA-N 0 0 480.933 2.586 40 30 JFEBRN C=CCNC(=O)CN1CCN(Cc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)CC1 ZINC000102774124 130297698 /nfs/dbraw/zinc/29/76/98/130297698.db2.gz XNHBVTVSVKQMPW-WNAAXNPUSA-N 0 0 478.062 2.892 40 30 JFEBRN Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(\C#N)C(=O)NC(C)C ZINC000102962987 130430838 /nfs/dbraw/zinc/43/08/38/130430838.db2.gz DIGHQGIPZZCJGN-UTCKPKCXSA-N 0 0 482.403 2.998 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032634653 518823083 /nfs/dbraw/zinc/82/30/83/518823083.db2.gz GZOASRXRYVKAAV-YGEBYEJLSA-N 0 0 493.529 2.832 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635326 518823452 /nfs/dbraw/zinc/82/34/52/518823452.db2.gz RVFRWCLTNALPBT-OBVRQNTFSA-N 0 0 477.967 2.605 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032634652 518823722 /nfs/dbraw/zinc/82/37/22/518823722.db2.gz GZOASRXRYVKAAV-LQOJKIOOSA-N 0 0 493.529 2.832 40 30 JFEBRN C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccncc1 ZINC000016194012 519211518 /nfs/dbraw/zinc/21/15/18/519211518.db2.gz UILSQNUIQGCRTO-UHFFFAOYSA-N 0 0 467.507 2.830 40 30 JFEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000035087356 519972981 /nfs/dbraw/zinc/97/29/81/519972981.db2.gz VSJZTLKEAVEALE-RFVSGWPVSA-N 0 0 457.523 2.888 40 30 JFEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000034881579 520255037 /nfs/dbraw/zinc/25/50/37/520255037.db2.gz AOIYIOVQXBVVHO-XDCJIHQESA-N 0 0 487.549 2.984 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000035877237 520500269 /nfs/dbraw/zinc/50/02/69/520500269.db2.gz JZPWITJZINYWPP-XTDINYQCSA-N 0 0 459.495 2.586 40 30 JFEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000035877310 520501809 /nfs/dbraw/zinc/50/18/09/520501809.db2.gz MHDCRPPPCYERIO-SIJSFFJVSA-N 0 0 473.522 2.889 40 30 JFEBRN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(I)c1O ZINC000002932064 521986282 /nfs/dbraw/zinc/98/62/82/521986282.db2.gz DFTBQLZDRWIIJD-NDUYRMTBSA-N 0 0 452.248 2.537 40 30 JFEBRN COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C2CC2)cc(OC)c1OC ZINC000021334123 522002817 /nfs/dbraw/zinc/00/28/17/522002817.db2.gz HMWCTDHDSYVYRX-ABDMDBIXSA-N 0 0 468.535 2.992 40 30 JFEBRN COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(OC)c1 ZINC000009402911 522786468 /nfs/dbraw/zinc/78/64/68/522786468.db2.gz NEJUVWBNDOTKIM-FYJGNVAPSA-N 0 0 464.500 2.851 40 30 JFEBRN COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000005412197 523138055 /nfs/dbraw/zinc/13/80/55/523138055.db2.gz ABBGHJJBHAIDHI-MYDTUXCISA-N 0 0 472.505 2.792 40 30 biogenic,in-vitro JFEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(OC)cc2)cc1 ZINC000032508324 523886653 /nfs/dbraw/zinc/88/66/53/523886653.db2.gz DUTUGOXBEHPZHU-ANUZPMASSA-N 0 0 460.577 2.544 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1OC ZINC000032504682 523886914 /nfs/dbraw/zinc/88/69/14/523886914.db2.gz KULAMLLUSLJQKM-JFHYSVCESA-N 0 0 464.540 2.687 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020569667 523969638 /nfs/dbraw/zinc/96/96/38/523969638.db2.gz DKRLVVYTENGWHO-ONTRVFCTSA-N 0 0 456.539 2.555 40 30 JFEBRN N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1 ZINC000005413649 526602227 /nfs/dbraw/zinc/60/22/27/526602227.db2.gz OLOXJRGHFJHQLE-AZUAARDMSA-N 0 0 474.542 2.780 40 30 biogenic,in-vitro JFEBRN O=C(CN1C(=O)SC(=CC2=CO[C@H]3C=CCC=C3C2=O)C1=O)N1CCN(c2ccccc2)CC1 ZINC000015018544 526715034 /nfs/dbraw/zinc/71/50/34/526715034.db2.gz SMVDVPUQMYLKDL-SFRRKPOLSA-N 0 0 477.542 2.509 40 30 JFEBRN O=C1N=C(N2CCOCC2)CCN1C(/N=C(/c1ccccc1)N1CCOCC1)=C(Cl)Cl ZINC000016450722 527044111 /nfs/dbraw/zinc/04/41/11/527044111.db2.gz RAMWYMMHQLBOSU-PLRJNAJWSA-N 0 0 466.369 2.926 40 30 JFEBRN C=CCN1c2ccccc2/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000000833614 553791243 /nfs/dbraw/zinc/79/12/43/553791243.db2.gz FATPEDPTWKMGDI-YDJIHCHBSA-N 0 0 491.594 2.763 40 30 JFEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CC3CCCCC3)nn2)c1 ZINC000005396128 554489642 /nfs/dbraw/zinc/48/96/42/554489642.db2.gz ANVTVEIVLGQQIW-FNAHDJPLSA-N 0 0 452.584 2.966 40 30 biogenic,in-vitro JFEBRN C[C@@H]1O[C@@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C ZINC000013459254 555401284 /nfs/dbraw/zinc/40/12/84/555401284.db2.gz XVGNCXGTKQLGAI-CMUMBAOHSA-N 0 0 458.463 2.815 40 30 in-vitro JFEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12c1ccccc1N(C(C)=O)C2=O ZINC000010326319 555684887 /nfs/dbraw/zinc/68/48/87/555684887.db2.gz BOMWXXXTPVTSSX-XGCWNURASA-N 0 0 472.497 2.982 40 30 JFEBRN CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)C(=C2C=C(C(C)C)C(=O)CC2=O)ON1 ZINC000014974931 555841945 /nfs/dbraw/zinc/84/19/45/555841945.db2.gz SWDZPNJZKUGIIH-QQTULTPQSA-N 0 0 465.550 2.762 40 30 in-vitro JFEBRN Cn1c2nc(N=NCc3ccccc3)n(Cc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000012551636 556033632 /nfs/dbraw/zinc/03/36/32/556033632.db2.gz AUVRHUIHUNDCJS-SSDVNMTOSA-N 0 0 453.300 2.680 40 30 JFEBRN Cn1c2nc(N=NCc3ccc(Br)cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000012559293 556049732 /nfs/dbraw/zinc/04/97/32/556049732.db2.gz RDKWPWUCWBBZJO-BHGWPJFGSA-N 0 0 485.317 2.830 40 30 JFEBRN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(Br)cc1 ZINC000015920482 556069111 /nfs/dbraw/zinc/06/91/11/556069111.db2.gz DBLZMVSNLDNBEL-IKVWTGGYSA-N 0 0 451.313 2.947 40 30 JFEBRN CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930485 556180652 /nfs/dbraw/zinc/18/06/52/556180652.db2.gz LNLVNGRKHMAXPJ-KYQOMENCSA-N 0 0 492.340 2.800 40 30 JFEBRN CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016953479 556184108 /nfs/dbraw/zinc/18/41/08/556184108.db2.gz ZPDQJLCRKDQJJM-QJOMJCCJSA-N 0 0 453.411 2.929 40 30 JFEBRN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000026580581 556257481 /nfs/dbraw/zinc/25/74/81/556257481.db2.gz JEUIMRUKUZDQPV-ROTLSHHCSA-N 0 0 467.873 2.869 40 30 JFEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506450 556439939 /nfs/dbraw/zinc/43/99/39/556439939.db2.gz BLVRIXUZYDTCGT-YGEBYEJLSA-N 0 0 493.529 2.832 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1OC ZINC000032507338 556440933 /nfs/dbraw/zinc/44/09/33/556440933.db2.gz PXZTYNAQGUSLEH-LBINKXCOSA-N 0 0 478.567 2.683 40 30 JFEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000032634213 556455296 /nfs/dbraw/zinc/45/52/96/556455296.db2.gz XPQZJCRCHFAGOV-NUQINZOXSA-N 0 0 474.004 2.856 40 30 JFEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O ZINC000059418336 569603131 /nfs/dbraw/zinc/60/31/31/569603131.db2.gz IDZRFVVXWZDRRV-MFKUBSTISA-N 0 0 493.524 2.840 40 30 JFEBRN Fc1ccccc1COc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000059418291 569603182 /nfs/dbraw/zinc/60/31/82/569603182.db2.gz KVNJHCMXMKYPNE-WPWMEQJKSA-N 0 0 493.543 2.709 40 30 JFEBRN CN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C1=O ZINC000059489850 569605791 /nfs/dbraw/zinc/60/57/91/569605791.db2.gz MTDFEEIXODTYBA-ATJXCDBQSA-N 0 0 457.512 2.952 40 30 JFEBRN C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)C[C@H](C)O1 ZINC000059522967 569606456 /nfs/dbraw/zinc/60/64/56/569606456.db2.gz ZUVGSYZZMWWPDF-WBRHDNQISA-N 0 0 462.484 2.567 40 30 JFEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC ZINC000059522980 569606472 /nfs/dbraw/zinc/60/64/72/569606472.db2.gz HYUAPNRTTDEMBD-FOSRRJHRSA-N 0 0 478.527 2.856 40 30 JFEBRN Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCCC1 ZINC000033741636 569633119 /nfs/dbraw/zinc/63/31/19/569633119.db2.gz MNXKPDDPYKACEN-ZJTSRVKDSA-N 0 0 481.524 2.934 40 30 JFEBRN CCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000098050631 569750121 /nfs/dbraw/zinc/75/01/21/569750121.db2.gz RVOHFQLIULTWCK-UDIRQSBCSA-N 0 0 487.590 2.800 40 30 JFEBRN CCOc1cc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC ZINC000100937364 569776681 /nfs/dbraw/zinc/77/66/81/569776681.db2.gz ISPRVHSRODVEHE-LMCNMRDDSA-N 0 0 477.402 2.868 40 30 JFEBRN CCOc1cc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC ZINC000100937359 569776749 /nfs/dbraw/zinc/77/67/49/569776749.db2.gz ISPRVHSRODVEHE-GJSVEYNCSA-N 0 0 477.402 2.868 40 30 JFEBRN Cc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305918 569790994 /nfs/dbraw/zinc/79/09/94/569790994.db2.gz NJFSBOVWMUDLPK-BEDPTPRDSA-N 0 0 453.586 2.511 40 30 JFEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101308968 569791167 /nfs/dbraw/zinc/79/11/67/569791167.db2.gz ZVOPLZCMMKSODJ-SBONIWPVSA-N 0 0 460.577 2.938 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310807 569791565 /nfs/dbraw/zinc/79/15/65/569791565.db2.gz XNRWXAYMQDMTDO-ZKACAFABSA-N 0 0 467.613 2.820 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312713 569791750 /nfs/dbraw/zinc/79/17/50/569791750.db2.gz SABSITNMEZBXFG-PFXHXHRVSA-N 0 0 464.540 2.687 40 30 JFEBRN Cc1cccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312563 569791810 /nfs/dbraw/zinc/79/18/10/569791810.db2.gz MDAZOQCOQYITFH-BEDPTPRDSA-N 0 0 453.586 2.511 40 30 JFEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312784 569791847 /nfs/dbraw/zinc/79/18/47/569791847.db2.gz WPCRVHKMWPJINL-NZBXZTISSA-N 0 0 476.576 2.557 40 30 JFEBRN COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312721 569791870 /nfs/dbraw/zinc/79/18/70/569791870.db2.gz JZBWRLLXIOEVRS-MVYQIASVSA-N 0 0 460.577 2.938 40 30 JFEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1OC ZINC000101314801 569792555 /nfs/dbraw/zinc/79/25/55/569792555.db2.gz LYJINTQEEHDSCV-LBINKXCOSA-N 0 0 478.567 2.995 40 30 JFEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102009937 569809056 /nfs/dbraw/zinc/80/90/56/569809056.db2.gz PAZGABQQAFMYLM-YIILKADPSA-N 0 0 473.522 2.506 40 30 JFEBRN COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(Br)c1O ZINC000039940476 569812423 /nfs/dbraw/zinc/81/24/23/569812423.db2.gz DEPMQRVPVLTDNV-MTJSOVHGSA-N 0 0 462.352 2.995 40 30 JFEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104057921 569840251 /nfs/dbraw/zinc/84/02/51/569840251.db2.gz CRONVERWYNSTMA-NCYKPQTJSA-N 0 0 498.575 2.659 40 30 JFEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000104291049 569844820 /nfs/dbraw/zinc/84/48/20/569844820.db2.gz VRDYVBUXWBMQOP-MRCRSPSBSA-N 0 0 493.263 2.760 40 30 JFEBRN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000106382422 569854141 /nfs/dbraw/zinc/85/41/41/569854141.db2.gz RVOHFQLIULTWCK-QWQGWLCTSA-N 0 0 487.590 2.800 40 30 JFEBRN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000108136354 569858816 /nfs/dbraw/zinc/85/88/16/569858816.db2.gz GHBKNDDUBGDJFU-WQRHYEAKSA-N 0 0 498.488 2.838 40 30 JFEBRN O=C(NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000206896837 569874805 /nfs/dbraw/zinc/87/48/05/569874805.db2.gz PGMBMJCWSOQENR-HXUWFJFHSA-N 0 0 497.504 2.595 40 30 JFEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000208491777 569875617 /nfs/dbraw/zinc/87/56/17/569875617.db2.gz ABNXMONHFZAFNW-LUDQZLGDSA-N 0 0 464.568 2.872 40 30 JFEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O ZINC000214288901 569876502 /nfs/dbraw/zinc/87/65/02/569876502.db2.gz VKAYLFMDCVKUIN-LFIBNONCSA-N 0 0 467.341 2.909 40 30 JFEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC ZINC000223323254 569907534 /nfs/dbraw/zinc/90/75/34/569907534.db2.gz ZZZQVVOMOJRDDC-UHFFFAOYSA-N 0 0 471.579 2.967 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 ZINC000224370130 569942372 /nfs/dbraw/zinc/94/23/72/569942372.db2.gz SUEKFPPVLBODOD-NSHDSACASA-N 0 0 458.587 2.627 40 30 JFEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O ZINC000224587080 569949645 /nfs/dbraw/zinc/94/96/45/569949645.db2.gz UXHRFHOSFQBSFB-UHFFFAOYSA-N 0 0 488.562 2.974 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 ZINC000224741698 569955648 /nfs/dbraw/zinc/95/56/48/569955648.db2.gz WMHATDZVDHRFPU-NSHDSACASA-N 0 0 458.587 2.627 40 30 JFEBRN C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 ZINC000224741660 569955625 /nfs/dbraw/zinc/95/56/25/569955625.db2.gz WMHATDZVDHRFPU-LLVKDONJSA-N 0 0 458.587 2.627 40 30 JFEBRN CC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000408729707 570028810 /nfs/dbraw/zinc/02/88/10/570028810.db2.gz ILABJXZWOWSULU-IMEWXKHHSA-N 0 0 462.531 2.798 40 30 JFEBRN COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1I ZINC000408731218 570029195 /nfs/dbraw/zinc/02/91/95/570029195.db2.gz YWOKDNNHGVJDMC-UHFFFAOYSA-N 0 0 457.247 2.512 40 30 JFEBRN C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC ZINC000408764931 570037763 /nfs/dbraw/zinc/03/77/63/570037763.db2.gz AOAIXAQARKEZGO-PHJXOXRPSA-N 0 0 494.594 2.880 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cccs1 ZINC000408770149 570038657 /nfs/dbraw/zinc/03/86/57/570038657.db2.gz UBHUMIGKWMVCLF-LVSKKATPSA-N 0 0 465.556 2.762 40 30 JFEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)o2)cc1C ZINC000408776418 570040380 /nfs/dbraw/zinc/04/03/80/570040380.db2.gz NZDBJIZFAYYXDO-WYMPLXKRSA-N 0 0 454.508 2.549 40 30 JFEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408813255 570049716 /nfs/dbraw/zinc/04/97/16/570049716.db2.gz MQRLRJIRXMJZBV-RNHBDSLOSA-N 0 0 476.529 2.949 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408819939 570051655 /nfs/dbraw/zinc/05/16/55/570051655.db2.gz ZLQMNLCJTZTOLA-FBHQFGEZSA-N 0 0 477.517 2.840 40 30 JFEBRN O=C(Cn1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)N1CCOCC1 ZINC000408850034 570055294 /nfs/dbraw/zinc/05/52/94/570055294.db2.gz DDUCFQKTWUKZRY-WGOQTCKBSA-N 0 0 476.558 2.966 40 30 JFEBRN O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000408888315 570065017 /nfs/dbraw/zinc/06/50/17/570065017.db2.gz YYIIEIGXLCAPDA-XSFVSMFZSA-N 0 0 461.477 2.675 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408925363 570078285 /nfs/dbraw/zinc/07/82/85/570078285.db2.gz JQJRPDCGSFLWHO-MNJKBJKMSA-N 0 0 459.527 2.701 40 30 JFEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000408925361 570078343 /nfs/dbraw/zinc/07/83/43/570078343.db2.gz JQJRPDCGSFLWHO-BARSGRSVSA-N 0 0 459.527 2.701 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)cc1 ZINC000408943177 570083052 /nfs/dbraw/zinc/08/30/52/570083052.db2.gz FGPJJZHRWCZUHP-SRAHDCGTSA-N 0 0 482.537 2.516 40 30 JFEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1sccc1C ZINC000408959177 570085268 /nfs/dbraw/zinc/08/52/68/570085268.db2.gz YPESBHLKBAFROF-VABOSUEISA-N 0 0 488.566 2.577 40 30 JFEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1 ZINC000409017995 570101994 /nfs/dbraw/zinc/10/19/94/570101994.db2.gz GXKKGNSGMFWSKE-XSFVSMFZSA-N 0 0 453.520 2.824 40 30 JFEBRN C#CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC ZINC000409032424 570106057 /nfs/dbraw/zinc/10/60/57/570106057.db2.gz JKTRGORIUJKCOE-LCYFTJDESA-N 0 0 456.305 2.732 40 30 JFEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)S1 ZINC000409080903 570121550 /nfs/dbraw/zinc/12/15/50/570121550.db2.gz OJWUYCQHDKYGTQ-ATVHPVEESA-N 0 0 477.535 2.985 40 30 JFEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl ZINC000409131947 570140503 /nfs/dbraw/zinc/14/05/03/570140503.db2.gz PVQQDLQMAPNNHB-XNTDXEJSSA-N 0 0 455.319 2.901 40 30 JFEBRN C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC(=O)OC)c2)CCOCC1 ZINC000257329649 570147334 /nfs/dbraw/zinc/14/73/34/570147334.db2.gz XKVNFFBHMGMUNS-UHFFFAOYSA-N 0 0 450.535 2.898 40 30 JFEBRN COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 ZINC000409157279 570150958 /nfs/dbraw/zinc/15/09/58/570150958.db2.gz UWCSDURNMQCWBO-DXNZBDRBSA-N 0 0 495.557 2.945 40 30 JFEBRN CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCC(N)=O ZINC000409211126 570169773 /nfs/dbraw/zinc/16/97/73/570169773.db2.gz HYBSOPUXAFZSGX-NTFVMDSBSA-N 0 0 498.547 2.911 40 30 JFEBRN COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC ZINC000409290075 570193759 /nfs/dbraw/zinc/19/37/59/570193759.db2.gz JWVLEMNBGHDMSR-UHFFFAOYSA-N 0 0 460.284 2.910 40 30 JFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1 ZINC000409296536 570195448 /nfs/dbraw/zinc/19/54/48/570195448.db2.gz IDVULUNKXUFYKS-UHFFFAOYSA-N 0 0 499.365 2.841 40 30 JFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O ZINC000409305030 570197780 /nfs/dbraw/zinc/19/77/80/570197780.db2.gz LKBKZVMSMJCXNR-UHFFFAOYSA-N 0 0 472.343 2.534 40 30 JFEBRN