smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3/C=C/1C)C2(C)C ZINC000107428400 291536719 /nfs/dbraw/zinc/53/67/19/291536719.db2.gz WTURHHSEHGCTBS-QMJZYIIWSA-N 0 0 480.601 4.668 40 30 biogenic,in-vitro JJEBRN CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1 ZINC000001355209 194100964 /nfs/dbraw/zinc/10/09/64/194100964.db2.gz BVEFYCWNVAYTNW-UHFFFAOYSA-N 0 0 467.547 4.652 40 30 JJEBRN COc1ccc(C#CC2(O)c3ccccc3C(O)(C#Cc3ccc(OC)cc3)c3ccccc32)cc1 ZINC000001564298 194128041 /nfs/dbraw/zinc/12/80/41/194128041.db2.gz OYEFWGPZRBMIBJ-UHFFFAOYSA-N 0 0 472.540 4.592 40 30 JJEBRN CCOC(=O)c1c(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)sc2c1CCCC2 ZINC000003154868 194232606 /nfs/dbraw/zinc/23/26/06/194232606.db2.gz VDFSOLKBQJJZJP-MRXNPFEDSA-N 0 0 499.351 4.937 40 30 JJEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000003177566 194235069 /nfs/dbraw/zinc/23/50/69/194235069.db2.gz QRCSCMINXUZSDR-GTZRNUIVSA-N 0 0 463.291 4.602 40 30 JJEBRN CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4cccc(C#N)c4)C2)C3)cc1 ZINC000004237483 194385825 /nfs/dbraw/zinc/38/58/25/194385825.db2.gz UNFFQLNFJPQGEQ-AZUAARDMSA-N 0 0 456.571 4.760 40 30 biogenic,in-vitro JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 ZINC000004787961 194399265 /nfs/dbraw/zinc/39/92/65/194399265.db2.gz CGFOBBSKFYKKAR-OAEOJWKDSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F ZINC000004761991 194396020 /nfs/dbraw/zinc/39/60/20/194396020.db2.gz UCECTPQPSJGOAW-YCASGBEESA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 ZINC000004764897 194396858 /nfs/dbraw/zinc/39/68/58/194396858.db2.gz WQEADQAEOHSGQV-BPSNYSSFSA-N 0 0 457.592 4.627 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000004764945 194396864 /nfs/dbraw/zinc/39/68/64/194396864.db2.gz OPWQPYNFLDJXTE-UPNLOYSTSA-N 0 0 471.981 4.829 40 30 JJEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004765804 194397080 /nfs/dbraw/zinc/39/70/80/194397080.db2.gz NONKJJDOEACDMI-LAMXGVLKSA-N 0 0 495.616 4.964 40 30 JJEBRN CCCCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004766273 194397333 /nfs/dbraw/zinc/39/73/33/194397333.db2.gz VVGKVIVMULHCIP-KGSVPTONSA-N 0 0 483.605 4.820 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004766243 194397355 /nfs/dbraw/zinc/39/73/55/194397355.db2.gz ZQJRTIOYQNBYIX-DQLWACAZSA-N 0 0 481.589 4.574 40 30 JJEBRN CCOc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004767552 194398145 /nfs/dbraw/zinc/39/81/45/194398145.db2.gz SOENZDAZVKEGQM-XPEQFSOGSA-N 0 0 495.616 4.964 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NC2CCc3ccccc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000012604834 195049752 /nfs/dbraw/zinc/04/97/52/195049752.db2.gz CPHPOJCWQNLAMW-NKFKGCMQSA-N 0 0 456.911 4.811 40 30 JJEBRN COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000012622467 195057660 /nfs/dbraw/zinc/05/76/60/195057660.db2.gz DRYICWOFGMSNEM-OEAKJJBVSA-N 0 0 474.926 4.894 40 30 JJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000012622578 195057860 /nfs/dbraw/zinc/05/78/60/195057860.db2.gz KVVPVFYPTRBQMQ-LPYMAVHISA-N 0 0 489.897 4.793 40 30 JJEBRN CCC(Cc1ccccc1)N=Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-] ZINC000012660677 195080648 /nfs/dbraw/zinc/08/06/48/195080648.db2.gz MYMMCMZYVPTTDW-HKOYGPOVSA-N 0 0 468.535 4.825 40 30 JJEBRN C=CCOc1c(Br)cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1Br ZINC000058865576 195385771 /nfs/dbraw/zinc/38/57/71/195385771.db2.gz HQASDQBCLKZZOJ-UHFFFAOYSA-N 0 0 486.156 4.920 40 30 JJEBRN C/N=C1/S/C(=C\c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)N1C ZINC000059104848 195388298 /nfs/dbraw/zinc/38/82/98/195388298.db2.gz GNNYJFQHXCPYPS-BQDZKJHTSA-N 0 0 482.318 4.541 40 30 JJEBRN CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105930 195388937 /nfs/dbraw/zinc/38/89/37/195388937.db2.gz IPLAIPNFETYLKE-RQZCQDPDSA-N 0 0 451.317 4.887 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)CCCC3 ZINC000059433767 195402103 /nfs/dbraw/zinc/40/21/03/195402103.db2.gz OPESNYGZBHGWSM-LGJNPRDNSA-N 0 0 460.515 4.706 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000059536487 195409470 /nfs/dbraw/zinc/40/94/70/195409470.db2.gz BPBANQRBFNQHOY-FOKLQQMPSA-N 0 0 470.820 4.898 40 30 JJEBRN C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccccc2CC)=N1 ZINC000062750971 195430943 /nfs/dbraw/zinc/43/09/43/195430943.db2.gz CZQPEPKWZJHBLG-UHFFFAOYSA-N 0 0 487.423 4.933 40 30 JJEBRN N#Cc1c(Br)c(Br)sc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000096305856 130055511 /nfs/dbraw/zinc/05/55/11/130055511.db2.gz YGDSNRATUMXZAK-UHFFFAOYSA-N 0 0 465.510 4.959 40 30 JJEBRN COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC ZINC000096483501 130102078 /nfs/dbraw/zinc/10/20/78/130102078.db2.gz VSKSBIJHOFOJIT-WBYAUDGUSA-N 0 0 478.526 4.644 40 30 JJEBRN C#CCN(C(=O)OC)c1ccc2c(c1)n(-c1ccccc1)c1cc(N(CC#C)C(=O)OC)ccc1c2=O ZINC000003843473 518253562 /nfs/dbraw/zinc/25/35/62/518253562.db2.gz QFKUQZICYHHNIA-UHFFFAOYSA-N 0 0 493.519 4.556 40 30 JJEBRN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Br)cc1)c1ccccc1 ZINC000033590781 518471684 /nfs/dbraw/zinc/47/16/84/518471684.db2.gz XHHOARZKOPQIIZ-UJXSPMJHSA-N 0 0 475.346 4.982 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)SC1=S ZINC000003044183 518825551 /nfs/dbraw/zinc/82/55/51/518825551.db2.gz MBBYOUJZZIGAKX-GDNBJRDFSA-N 0 0 453.326 4.938 40 30 JJEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020595606 518852884 /nfs/dbraw/zinc/85/28/84/518852884.db2.gz BGMYDFQUWKVCSE-HXUWFJFHSA-N 0 0 488.009 4.654 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2C)cc1OC ZINC000002799811 519007668 /nfs/dbraw/zinc/00/76/68/519007668.db2.gz RGANJECJUHANCQ-WOJGMQOQSA-N 0 0 473.392 4.623 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013567237 519041705 /nfs/dbraw/zinc/04/17/05/519041705.db2.gz GZXDBKBDIWBKJJ-IVCQMTBJSA-N 0 0 459.546 4.508 40 30 JJEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 ZINC000010692038 519052519 /nfs/dbraw/zinc/05/25/19/519052519.db2.gz RFXGTXCWKXFWMS-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000014091840 519192444 /nfs/dbraw/zinc/19/24/44/519192444.db2.gz QBQJYZQWORHQKX-UHFFFAOYSA-N 0 0 462.497 4.813 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(OC)c(OC)c1 ZINC000014083733 519221796 /nfs/dbraw/zinc/22/17/96/519221796.db2.gz ZHLZPLBEZOWIBZ-UHFFFAOYSA-N 0 0 458.971 4.841 40 30 JJEBRN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Cl)c2C)c1=O ZINC000028538639 519241449 /nfs/dbraw/zinc/24/14/49/519241449.db2.gz BTMKMPBIZPOWIM-UHFFFAOYSA-N 0 0 458.971 4.839 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1cccc(F)c1 ZINC000006074050 519368392 /nfs/dbraw/zinc/36/83/92/519368392.db2.gz AXNLABOGSQCXJJ-YTFSRNRJSA-N 0 0 460.343 4.987 40 30 JJEBRN CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S1)c1ccccc1 ZINC000009059188 519886987 /nfs/dbraw/zinc/88/69/87/519886987.db2.gz XCYIHKPUVOBMFH-SHBKTDBZSA-N 0 0 452.580 4.596 40 30 JJEBRN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000036612652 520567524 /nfs/dbraw/zinc/56/75/24/520567524.db2.gz FXUNYQSWVBXOQT-UHFFFAOYSA-N 0 0 461.539 4.900 40 30 JJEBRN CCOc1ccc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)cc1I ZINC000009263260 520850606 /nfs/dbraw/zinc/85/06/06/520850606.db2.gz WBIRYNRCEDJJEA-GZTJUZNOSA-N 0 0 464.328 4.890 40 30 JJEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004788248 520918054 /nfs/dbraw/zinc/91/80/54/520918054.db2.gz BJKCWLHCIBPGJA-LAMXGVLKSA-N 0 0 495.616 4.964 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)c(C#N)c1C ZINC000006089436 521613486 /nfs/dbraw/zinc/61/34/86/521613486.db2.gz RCZBGXHXRDBNDA-UHFFFAOYSA-N 0 0 493.614 4.957 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N ZINC000009234082 521954797 /nfs/dbraw/zinc/95/47/97/521954797.db2.gz PNUAAVZZJGXRDV-WOJGMQOQSA-N 0 0 459.321 4.597 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000035898373 522238775 /nfs/dbraw/zinc/23/87/75/522238775.db2.gz GZDYJSCEGYKXBI-HNDQOOCDSA-N 0 0 479.495 4.660 40 30 JJEBRN COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1F ZINC000015022625 522927392 /nfs/dbraw/zinc/92/73/92/522927392.db2.gz FJTBWFBFOMEZPB-IBGZPJMESA-N 0 0 458.441 4.777 40 30 JJEBRN COc1cc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1OCCC(C)C ZINC000022607051 522934187 /nfs/dbraw/zinc/93/41/87/522934187.db2.gz UHCRVNDUNLZHEU-QHCPKHFHSA-N 0 0 492.620 4.758 40 30 JJEBRN COc1cc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1OCCC(C)C ZINC000022607049 522968586 /nfs/dbraw/zinc/96/85/86/522968586.db2.gz UHCRVNDUNLZHEU-HSZRJFAPSA-N 0 0 492.620 4.758 40 30 JJEBRN COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1 ZINC000016310032 523359114 /nfs/dbraw/zinc/35/91/14/523359114.db2.gz MIENDESJFFOVSM-QPLCGJKRSA-N 0 0 452.576 4.769 40 30 JJEBRN CCc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(C)cc3)c(=O)c3ccccc32)cc1 ZINC000016161435 523876152 /nfs/dbraw/zinc/87/61/52/523876152.db2.gz LXYSAGWBUPQVHG-WUKNDPDISA-N 0 0 461.525 4.869 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 ZINC000004786802 523942843 /nfs/dbraw/zinc/94/28/43/523942843.db2.gz RFZBILBBJYWSJO-IGUJJWBZSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 ZINC000001461058 523943208 /nfs/dbraw/zinc/94/32/08/523943208.db2.gz WWJIIHREWRSDRZ-YJGRUCBDSA-N 0 0 465.590 4.874 40 30 JJEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccccc3I)c2C)cc1OC ZINC000020196211 524017931 /nfs/dbraw/zinc/01/79/31/524017931.db2.gz RWDFZFRRRDZHJZ-AFUMVMLFSA-N 0 0 489.357 4.840 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000006280974 524108959 /nfs/dbraw/zinc/10/89/59/524108959.db2.gz FEGLSYAYNQOKHR-NIYFSFCBSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C\C(C)=C\c3ccccc3)SC2=S)C(C)=O)cc1 ZINC000008665218 524450777 /nfs/dbraw/zinc/45/07/77/524450777.db2.gz BCAAHXOACTWCSQ-VHQDHCHASA-N 0 0 478.595 4.954 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccc(F)cc1 ZINC000035961669 524805824 /nfs/dbraw/zinc/80/58/24/524805824.db2.gz IRMLWEGRMXBQEL-WXJXEWBDSA-N 0 0 491.559 4.918 40 30 JJEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749942 524975999 /nfs/dbraw/zinc/97/59/99/524975999.db2.gz NCAFNGXNIJVUQO-WOILTVAASA-N 0 0 469.537 4.921 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000013059384 525217022 /nfs/dbraw/zinc/21/70/22/525217022.db2.gz ZPPWODGMARRKTD-NIYFSFCBSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000036008069 525387631 /nfs/dbraw/zinc/38/76/31/525387631.db2.gz CLBJMXQBANXGIU-CGHRXAFASA-N 0 0 491.559 4.918 40 30 JJEBRN C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466443 526034447 /nfs/dbraw/zinc/03/44/47/526034447.db2.gz GUJWTHLLUBVPAJ-NGJRIMDPSA-N 0 0 479.665 4.565 40 30 biogenic,in-vitro JJEBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000015222954 526067147 /nfs/dbraw/zinc/06/71/47/526067147.db2.gz YQASAUIGGXCBRM-ONUIUJJFSA-N 0 0 490.568 4.775 40 30 JJEBRN N#CC1=C([O-])NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673367 526497647 /nfs/dbraw/zinc/49/76/47/526497647.db2.gz CYGOILOMMZEDJO-RUZDIDTESA-N 0 0 465.557 4.551 40 30 JJEBRN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036628658 526785538 /nfs/dbraw/zinc/78/55/38/526785538.db2.gz TZVHSRRABVZYQC-JXMROGBWSA-N 0 0 453.329 4.986 40 30 JJEBRN NC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)nc(Cl)c1 ZINC000033376654 526812232 /nfs/dbraw/zinc/81/22/32/526812232.db2.gz RSMWWIABHLLQLE-UHFFFAOYSA-N 0 0 466.190 4.520 40 30 JJEBRN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Br ZINC000012488244 527083739 /nfs/dbraw/zinc/08/37/39/527083739.db2.gz OQWSDKYHQJUIRH-UHFFFAOYSA-N 0 0 488.436 4.787 40 30 JJEBRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000014831373 527102279 /nfs/dbraw/zinc/10/22/79/527102279.db2.gz PIGIFJBZHKAYDW-UHFFFAOYSA-N 0 0 498.420 4.903 40 30 JJEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@@H]2CC1 ZINC000033958722 527117845 /nfs/dbraw/zinc/11/78/45/527117845.db2.gz JKILTKOIBGOAGQ-ZRUGFMRLSA-N 0 0 465.347 4.559 40 30 JJEBRN O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1Cl ZINC000013304594 527661125 /nfs/dbraw/zinc/66/11/25/527661125.db2.gz JFKPLEYTMBLVML-LYBHJNIJSA-N 0 0 473.701 4.987 40 30 JJEBRN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1OC ZINC000000892298 553829955 /nfs/dbraw/zinc/82/99/55/553829955.db2.gz FBTGURRQGMVSCC-UHFFFAOYSA-N 0 0 489.597 4.564 40 30 JJEBRN COc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1Cl ZINC000001441369 553973004 /nfs/dbraw/zinc/97/30/04/553973004.db2.gz KNBWOHAVIFSGOI-GOSISDBHSA-N 0 0 453.054 4.977 40 30 JJEBRN CN1C(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C(=O)N(C)C1=O ZINC000001591144 553979822 /nfs/dbraw/zinc/97/98/22/553979822.db2.gz JLPXCHZMBXKYMM-UHFFFAOYSA-N 0 0 485.543 4.976 40 30 JJEBRN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001623343 553980745 /nfs/dbraw/zinc/98/07/45/553980745.db2.gz BXWHNGNOLWHTRN-MEFGMAGPSA-N 0 0 478.961 4.872 40 30 JJEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002728910 554313784 /nfs/dbraw/zinc/31/37/84/554313784.db2.gz LWVPPCZVYGLYAP-QGZVFWFLSA-N 0 0 464.374 4.519 40 30 JJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2cccnc2)n1 ZINC000006443298 554537489 /nfs/dbraw/zinc/53/74/89/554537489.db2.gz LGMMLDJSZHYRGQ-UUOWRZLLSA-N 0 0 456.571 4.847 40 30 JJEBRN CCN(CC)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(CC)CC)n2)c(OC)c1 ZINC000008763945 554664420 /nfs/dbraw/zinc/66/44/20/554664420.db2.gz CQPHTKYGJSDXEN-TURZUDJPSA-N 0 0 476.629 4.631 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCc1cccnc1)c(=O)c1ccccc14 ZINC000008792491 554686021 /nfs/dbraw/zinc/68/60/21/554686021.db2.gz RKMQPXRZAYAARL-UHFFFAOYSA-N 0 0 488.547 4.801 40 30 biogenic JJEBRN COC(=O)c1sc(NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000008901328 554794392 /nfs/dbraw/zinc/79/43/92/554794392.db2.gz DIYGZPJSFDQNTB-UHFFFAOYSA-N 0 0 488.157 4.501 40 30 JJEBRN O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000013381989 555393142 /nfs/dbraw/zinc/39/31/42/555393142.db2.gz XBLCCTBZWIHIRH-DUVSOODBSA-N 0 0 460.467 4.658 40 30 JJEBRN COc1ccccc1NC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C#N)c1C ZINC000013403148 555396306 /nfs/dbraw/zinc/39/63/06/555396306.db2.gz SBIDSPRAORCAOR-UHFFFAOYSA-N 0 0 455.923 4.860 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013567238 555504406 /nfs/dbraw/zinc/50/44/06/555504406.db2.gz GZXDBKBDIWBKJJ-LMKMVOKYSA-N 0 0 459.546 4.508 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000019898531 555533995 /nfs/dbraw/zinc/53/39/95/555533995.db2.gz WLMOZYYXVZOTEY-XHCCPWGMSA-N 0 0 495.572 4.547 40 30 JJEBRN COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000014163314 555717115 /nfs/dbraw/zinc/71/71/15/555717115.db2.gz NUORVLBZCUCUCC-VWLOTQADSA-N 0 0 480.561 4.502 40 30 JJEBRN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000014269661 555759784 /nfs/dbraw/zinc/75/97/84/555759784.db2.gz UYRVUYHHMUMENP-UHFFFAOYSA-N 0 0 464.410 4.705 40 30 JJEBRN COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000014273251 555772691 /nfs/dbraw/zinc/77/26/91/555772691.db2.gz SJEQIHUHITZEGF-UHFFFAOYSA-N 0 0 456.159 4.894 40 30 JJEBRN CC(C)(C)OC(=O)N1CCCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1 ZINC000022115459 555879494 /nfs/dbraw/zinc/87/94/94/555879494.db2.gz VYWMADDJICXGSA-UHFFFAOYSA-N 0 0 457.372 4.830 40 30 JJEBRN Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CCCC2)S(=O)(=O)c1ccccc1 ZINC000022278995 555916719 /nfs/dbraw/zinc/91/67/19/555916719.db2.gz PAKDXXPCTSPZTK-UHFFFAOYSA-N 0 0 465.600 4.641 40 30 JJEBRN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000023253764 556035175 /nfs/dbraw/zinc/03/51/75/556035175.db2.gz YTDJBDSXAQZSFV-NRFANRHFSA-N 0 0 464.679 4.917 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3cc(OC)ccc3c2)c([N+](=O)[O-])c1 ZINC000012561308 556054497 /nfs/dbraw/zinc/05/44/97/556054497.db2.gz UHNMNHPHGFOZRL-LFVJCYFKSA-N 0 0 470.551 4.623 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(F)c3)c2c1 ZINC000015920335 556068113 /nfs/dbraw/zinc/06/81/13/556068113.db2.gz LVMUZNCJNLODOC-QHCPKHFHSA-N 0 0 460.461 4.730 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000015920379 556068406 /nfs/dbraw/zinc/06/84/06/556068406.db2.gz LPJMIQMDFSWIFC-QHCPKHFHSA-N 0 0 474.538 4.765 40 30 JJEBRN O=C(C=Cc1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)C=Cc1ccccc1 ZINC000017142974 556224724 /nfs/dbraw/zinc/22/47/24/556224724.db2.gz UHSXOCZMZZRUJK-VSTURJBGSA-N 0 0 487.559 4.960 40 30 JJEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000018210980 556311272 /nfs/dbraw/zinc/31/12/72/556311272.db2.gz DXPRJTHOHZKQHN-OAQYLSRUSA-N 0 0 495.329 4.644 40 30 JJEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504391 556438966 /nfs/dbraw/zinc/43/89/66/556438966.db2.gz FDBPJRXLRTZVTL-QPBJCBRQSA-N 0 0 458.605 4.517 40 30 JJEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032634394 556455609 /nfs/dbraw/zinc/45/56/09/556455609.db2.gz XFAUWRPWFKJLQR-SJPQPCSQSA-N 0 0 492.622 4.713 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033397113 569625724 /nfs/dbraw/zinc/62/57/24/569625724.db2.gz CNRFOCGBNCQYDY-FQEVSTJZSA-N 0 0 477.634 4.920 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000033635347 569629328 /nfs/dbraw/zinc/62/93/28/569629328.db2.gz LTOZGLLMOGKEMC-UHFFFAOYSA-N 0 0 490.531 4.553 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033701849 569631038 /nfs/dbraw/zinc/63/10/38/569631038.db2.gz NQCHODQJTCXWCS-QHCPKHFHSA-N 0 0 493.633 4.639 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033706924 569631308 /nfs/dbraw/zinc/63/13/08/569631308.db2.gz OMGTWEHVMIEVKS-KRWDZBQOSA-N 0 0 484.025 4.956 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl ZINC000033734273 569632595 /nfs/dbraw/zinc/63/25/95/569632595.db2.gz UGDPCFGDHAVWRB-MTJSOVHGSA-N 0 0 457.339 4.522 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034690728 569645713 /nfs/dbraw/zinc/64/57/13/569645713.db2.gz OTPNCNPXVHSFIL-MRXNPFEDSA-N 0 0 469.998 4.648 40 30 JJEBRN O=C(CO/N=C\c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000035103940 569674863 /nfs/dbraw/zinc/67/48/63/569674863.db2.gz UNXDXIVHCHIYEI-CFRMEGHHSA-N 0 0 484.306 4.926 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(F)c2)cc1OC ZINC000035147134 569675840 /nfs/dbraw/zinc/67/58/40/569675840.db2.gz WSIYZWPAZNMHMO-VWLOTQADSA-N 0 0 475.516 4.972 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc(O)c2)cc1OC ZINC000035147306 569676047 /nfs/dbraw/zinc/67/60/47/569676047.db2.gz SFNBMWDGPAYZQB-OTQLOIIPSA-N 0 0 485.536 4.630 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164885 569676787 /nfs/dbraw/zinc/67/67/87/569676787.db2.gz QGSUVDLLQFXYDH-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000035301958 569679786 /nfs/dbraw/zinc/67/97/86/569679786.db2.gz RVOPHEMYOIULPS-MRXNPFEDSA-N 0 0 469.998 4.648 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 ZINC000068563265 569691236 /nfs/dbraw/zinc/69/12/36/569691236.db2.gz WYSNQULQYZQYPZ-DJKKODMXSA-N 0 0 460.200 4.773 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OCC)c1 ZINC000035419268 569692210 /nfs/dbraw/zinc/69/22/10/569692210.db2.gz PUPVUYPHMJHGLG-FSJBWODESA-N 0 0 450.402 4.553 40 30 JJEBRN CO[C@@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O ZINC000100302908 569757117 /nfs/dbraw/zinc/75/71/17/569757117.db2.gz PLQKHNPZPRTISL-INXAZFAYSA-N 0 0 477.601 4.810 40 30 in-vitro JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000036629039 569779240 /nfs/dbraw/zinc/77/92/40/569779240.db2.gz QZOFSGUNOQLEPC-AWNIVKPZSA-N 0 0 474.536 4.997 40 30 JJEBRN COC(=O)c1ccc(C=NN2C(=S)N=NC2n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000036724570 569780412 /nfs/dbraw/zinc/78/04/12/569780412.db2.gz VYFJZEOVVLLLRY-WPWMEQJKSA-N 0 0 480.553 4.755 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000101191479 569786589 /nfs/dbraw/zinc/78/65/89/569786589.db2.gz SYBNNFKRHZSYDP-UHFFFAOYSA-N 0 0 450.520 4.625 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314434 569792531 /nfs/dbraw/zinc/79/25/31/569792531.db2.gz PZNOTSVDWLKGLB-ZWTLYLSISA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000101315832 569792592 /nfs/dbraw/zinc/79/25/92/569792592.db2.gz JUWOWYSUFUQSMM-XWGOGYMWSA-N 0 0 461.436 4.565 40 30 JJEBRN CCCCCCCCCn1c2c(nc1N1CCC(Cc3ccccc3)CC1)n(C)c(=O)[nH]c2=O ZINC000101461865 569798514 /nfs/dbraw/zinc/79/85/14/569798514.db2.gz QKKSMQSSOJINCE-UHFFFAOYSA-N 0 0 465.642 4.633 40 30 JJEBRN CCCCCCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461928 569798494 /nfs/dbraw/zinc/79/84/94/569798494.db2.gz AQGMBKKANGTBOG-NRFANRHFSA-N 0 0 459.679 4.729 40 30 JJEBRN CCCCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O ZINC000101462291 569798507 /nfs/dbraw/zinc/79/85/07/569798507.db2.gz VPOZDMGYMAEKCP-UHFFFAOYSA-N 0 0 481.641 4.978 40 30 JJEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000101715963 569803346 /nfs/dbraw/zinc/80/33/46/569803346.db2.gz KZRLUYFLVBHNAH-JOJWKMGHSA-N 0 0 499.761 4.535 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O ZINC000039556290 569810290 /nfs/dbraw/zinc/81/02/90/569810290.db2.gz UODHQGLSNRPOIE-DEDYPNTBSA-N 0 0 450.336 4.839 40 30 JJEBRN O=C(/N=C1\c2ccccc2CN1c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000102934038 569829185 /nfs/dbraw/zinc/82/91/85/569829185.db2.gz MVZLGGKTUNZIDJ-BYCLXTJYSA-N 0 0 473.598 4.859 40 30 JJEBRN Cc1nn(-c2ccccc2)c2nc(Cl)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc12 ZINC000102941448 569829612 /nfs/dbraw/zinc/82/96/12/569829612.db2.gz CVUGWEBIKNFWJM-JFLMPSFJSA-N 0 0 456.937 4.931 40 30 JJEBRN COc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)cc1 ZINC000102960082 569829946 /nfs/dbraw/zinc/82/99/46/569829946.db2.gz AVZMGSDVOWVDEK-VHZHVUKRSA-N 0 0 474.517 4.810 40 30 JJEBRN COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c(O)c1 ZINC000102982743 569830511 /nfs/dbraw/zinc/83/05/11/569830511.db2.gz LDZBUMIPTRGJAR-YDZHTSKRSA-N 0 0 490.925 4.599 40 30 JJEBRN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O ZINC000104223300 569843385 /nfs/dbraw/zinc/84/33/85/569843385.db2.gz PLQKHNPZPRTISL-FNYDTBJCSA-N 0 0 477.601 4.810 40 30 JJEBRN C[C@H]1C(=O)OCC2=C3C[C@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O ZINC000104233493 569843864 /nfs/dbraw/zinc/84/38/64/569843864.db2.gz ILKXBUFXPNPCHO-ICONMNDQSA-N 0 0 492.612 4.842 40 30 JJEBRN COc1ccc(NC(=O)/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000105123706 569852729 /nfs/dbraw/zinc/85/27/29/569852729.db2.gz QTVMZKRLOJBNAV-MAELQIJGSA-N 0 0 457.555 4.849 40 30 JJEBRN O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)C(F)(F)F ZINC000105353470 569852868 /nfs/dbraw/zinc/85/28/68/569852868.db2.gz SROMKXFMIVQZLM-UHFFFAOYSA-N 0 0 473.751 4.863 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(OC)c1O ZINC000106739844 569855399 /nfs/dbraw/zinc/85/53/99/569855399.db2.gz URSRENWZXBMQPM-GXHLCREISA-N 0 0 459.907 4.748 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000107641015 569856891 /nfs/dbraw/zinc/85/68/91/569856891.db2.gz JCVYMEMGUMUGSA-SFHVURJKSA-N 0 0 493.633 4.818 40 30 JJEBRN COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 ZINC000107963269 569858080 /nfs/dbraw/zinc/85/80/80/569858080.db2.gz QPUZYZXTGKXGNB-UHFFFAOYSA-N 0 0 473.525 4.841 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Br ZINC000107956190 569858093 /nfs/dbraw/zinc/85/80/93/569858093.db2.gz KGTBUPFBGPIAGT-FOKLQQMPSA-N 0 0 470.820 4.898 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(C)cc2)cc1Br ZINC000108132676 569858796 /nfs/dbraw/zinc/85/87/96/569858796.db2.gz OSNJDENZYYCYEF-FSJBWODESA-N 0 0 450.402 4.553 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000108220706 569859131 /nfs/dbraw/zinc/85/91/31/569859131.db2.gz ATNZKHRERSASEV-UHFFFAOYSA-N 0 0 486.981 4.604 40 30 JJEBRN CCOC(=O)c1nc(NC(=O)CSc2nc3c(cc2C#N)C[C@H](c2ccccc2)CC3)sc1C ZINC000108520907 569859512 /nfs/dbraw/zinc/85/95/12/569859512.db2.gz PSCUZGULQWOPCN-QGZVFWFLSA-N 0 0 492.626 4.898 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000108932144 569859911 /nfs/dbraw/zinc/85/99/11/569859911.db2.gz DXIOCCDEAYQUPZ-UHFFFAOYSA-N 0 0 473.525 4.841 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl ZINC000108996141 569860263 /nfs/dbraw/zinc/86/02/63/569860263.db2.gz HSDZYFSTYLPCTE-OAHLLOKOSA-N 0 0 470.982 4.592 40 30 JJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1cnc2c1nc[nH]c2=S ZINC000118915677 569863023 /nfs/dbraw/zinc/86/30/23/569863023.db2.gz UWSZBXUQILDRMN-LADKUVSDSA-N 0 0 464.635 4.832 40 30 in-vitro JJEBRN CC(NN=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)=C1C(=O)C=C(C)OC1=O ZINC000118916381 569863186 /nfs/dbraw/zinc/86/31/86/569863186.db2.gz DMNRTWGZPCGAPI-NZHPLVIJSA-N 0 0 452.595 4.559 40 30 JJEBRN CC(=O)N[C@H](C)CCC(=O)C(C)=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918609 569863441 /nfs/dbraw/zinc/86/34/41/569863441.db2.gz VBLIDSOPUZSKNA-HJBIACIZSA-N 0 0 455.639 4.680 40 30 JJEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218237224 569883071 /nfs/dbraw/zinc/88/30/71/569883071.db2.gz VVVGAGBWHPFGKC-GBESFXJTSA-N 0 0 454.773 4.589 40 30 JJEBRN C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1 ZINC000222858832 569892950 /nfs/dbraw/zinc/89/29/50/569892950.db2.gz CKHLQGBPEFPJLF-FQEVSTJZSA-N 0 0 473.598 4.853 40 30 JJEBRN Cc1cc(NN=C2c3cc(Br)ccc3N(C3CSC3)C2=O)ccc1Br ZINC000223761310 569922447 /nfs/dbraw/zinc/92/24/47/569922447.db2.gz KPEVEEUJLKECPT-XLNRJJMWSA-N 0 0 481.213 4.798 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)s1 ZINC000224434021 569944415 /nfs/dbraw/zinc/94/44/15/569944415.db2.gz MZAGQJSZNKRRSH-UHFFFAOYSA-N 0 0 488.660 4.652 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)N1CCc2ccccc2C1 ZINC000408594021 569965313 /nfs/dbraw/zinc/96/53/13/569965313.db2.gz DDMKDUAKOQLBCB-UHFFFAOYSA-N 0 0 470.598 4.873 40 30 JJEBRN COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC(C)C ZINC000408595218 569965988 /nfs/dbraw/zinc/96/59/88/569965988.db2.gz LKSAEAKJHNXZKQ-SSDVNMTOSA-N 0 0 450.276 4.509 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)NCCc1ccccc1 ZINC000408596275 569966790 /nfs/dbraw/zinc/96/67/90/569966790.db2.gz QVOGYRHXMXHUDD-UHFFFAOYSA-N 0 0 458.587 4.647 40 30 JJEBRN Fc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c(F)c1 ZINC000408602919 569969799 /nfs/dbraw/zinc/96/97/99/569969799.db2.gz PAALYBWJNJLPMN-JVWAILMASA-N 0 0 467.524 4.836 40 30 JJEBRN CC[C@@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408603500 569969961 /nfs/dbraw/zinc/96/99/61/569969961.db2.gz RJFUTTDTFYEJHZ-RTMGKINMSA-N 0 0 453.550 4.826 40 30 JJEBRN CC(C)COc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000408605144 569970608 /nfs/dbraw/zinc/97/06/08/569970608.db2.gz XAOOKKXPLQMKEI-WPWMEQJKSA-N 0 0 453.550 4.683 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000408621860 569978519 /nfs/dbraw/zinc/97/85/19/569978519.db2.gz PMLYVOCWBBKMBV-UHFFFAOYSA-N 0 0 456.951 4.982 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000408627351 569981039 /nfs/dbraw/zinc/98/10/39/569981039.db2.gz ZMDWPRGTWGDVFY-UHFFFAOYSA-N 0 0 480.586 4.793 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408631050 569982709 /nfs/dbraw/zinc/98/27/09/569982709.db2.gz ZIOYAGHEGPWAPP-UHFFFAOYSA-N 0 0 480.586 4.711 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)s1 ZINC000225349208 569992093 /nfs/dbraw/zinc/99/20/93/569992093.db2.gz VNEKSKSMYNKTKT-UHFFFAOYSA-N 0 0 488.660 4.774 40 30 JJEBRN Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(C5(C#N)CC5)cc4)ccc32)cc1 ZINC000225846395 570024504 /nfs/dbraw/zinc/02/45/04/570024504.db2.gz KXDUVVZCFSYJBF-UHFFFAOYSA-N 0 0 457.555 4.554 40 30 JJEBRN O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408718500 570026063 /nfs/dbraw/zinc/02/60/63/570026063.db2.gz RSBLSAWJFHDGOT-UHFFFAOYSA-N 0 0 452.695 4.641 40 30 JJEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000408725352 570028003 /nfs/dbraw/zinc/02/80/03/570028003.db2.gz FMTXDYMQLIORHO-WGOQTCKBSA-N 0 0 484.520 4.560 40 30 JJEBRN O=S(=O)(c1ccc(/N=C/c2cccc(Br)c2)cc1)N1CCc2ccccc2C1 ZINC000408728966 570028603 /nfs/dbraw/zinc/02/86/03/570028603.db2.gz BHNRERLWFBBRDI-BUVRLJJBSA-N 0 0 455.377 4.947 40 30 JJEBRN CCc1c(OC)ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1OC ZINC000408729678 570028806 /nfs/dbraw/zinc/02/88/06/570028806.db2.gz HYSDBYSSSPERNK-WPWMEQJKSA-N 0 0 464.587 4.764 40 30 JJEBRN O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(I)cc1 ZINC000408740103 570031778 /nfs/dbraw/zinc/03/17/78/570031778.db2.gz DLGWLETVQGIHKU-ZSOIEALJSA-N 0 0 485.144 4.945 40 30 JJEBRN O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(Br)c1 ZINC000408748362 570033227 /nfs/dbraw/zinc/03/32/27/570033227.db2.gz CNPIDXYIALZWQV-RIYZIHGNSA-N 0 0 485.144 4.945 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(Br)cc1 ZINC000408749701 570033659 /nfs/dbraw/zinc/03/36/59/570033659.db2.gz IXWYVDMFRQVXDH-KSEXSDGBSA-N 0 0 457.284 4.786 40 30 JJEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)c1ccc(C)c(Cl)c1 ZINC000226058246 570035040 /nfs/dbraw/zinc/03/50/40/570035040.db2.gz RRPFFCWPHBNVIX-UHFFFAOYSA-N 0 0 483.977 4.671 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC ZINC000408755169 570035392 /nfs/dbraw/zinc/03/53/92/570035392.db2.gz MRAFGWVWGPNFLF-UNOMPAQXSA-N 0 0 471.376 4.978 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC#N ZINC000408755455 570035406 /nfs/dbraw/zinc/03/54/06/570035406.db2.gz UZXNDOMQEXBJQQ-WQRHYEAKSA-N 0 0 472.364 4.869 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC(C)=O ZINC000408759061 570036342 /nfs/dbraw/zinc/03/63/42/570036342.db2.gz XEAMQQXDHLPDAB-WQRHYEAKSA-N 0 0 461.337 4.665 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC ZINC000408765590 570037850 /nfs/dbraw/zinc/03/78/50/570037850.db2.gz WMRVWIZNQCZNRB-JCMHNJIXSA-N 0 0 450.560 4.811 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(OC)cc4)cc3)S2)cc1 ZINC000408766786 570038047 /nfs/dbraw/zinc/03/80/47/570038047.db2.gz RUKLRWNOWWJWRF-JCMHNJIXSA-N 0 0 460.511 4.815 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000408766833 570038094 /nfs/dbraw/zinc/03/80/94/570038094.db2.gz SNUYQVCPSBDSNH-BUVRLJJBSA-N 0 0 492.469 4.870 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000408785861 570043079 /nfs/dbraw/zinc/04/30/79/570043079.db2.gz ISBBNIVWTPFLHC-YBEGLDIGSA-N 0 0 451.331 4.827 40 30 JJEBRN CCOc1cc(OCC)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000408799551 570044972 /nfs/dbraw/zinc/04/49/72/570044972.db2.gz ZMCWYJGOSDWMHQ-NRFANRHFSA-N 0 0 453.922 4.879 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C ZINC000408799262 570044973 /nfs/dbraw/zinc/04/49/73/570044973.db2.gz YNDAWXZYOXSDGU-HSZRJFAPSA-N 0 0 469.497 4.744 40 30 JJEBRN C#CCOc1c(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)cc(Br)cc1OC ZINC000408810199 570048839 /nfs/dbraw/zinc/04/88/39/570048839.db2.gz KCWWLWCCSTVRNZ-UHFFFAOYSA-N 0 0 488.383 4.550 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O ZINC000408842866 570053911 /nfs/dbraw/zinc/05/39/11/570053911.db2.gz CLWLHFXMDFYHOF-YMEJOGPJSA-N 0 0 479.602 4.742 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OC ZINC000408844779 570054349 /nfs/dbraw/zinc/05/43/49/570054349.db2.gz UVNARBKXPAGYDO-LJQANCHMSA-N 0 0 454.320 4.589 40 30 JJEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)ccc1OCc1ccc(Br)cc1 ZINC000408856573 570056738 /nfs/dbraw/zinc/05/67/38/570056738.db2.gz KJOFQGWWVYASJZ-WSDLNYQXSA-N 0 0 461.385 4.752 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1cccc(F)c1 ZINC000245231287 570056741 /nfs/dbraw/zinc/05/67/41/570056741.db2.gz AXNLABOGSQCXJJ-VABKMULXSA-N 0 0 460.343 4.987 40 30 JJEBRN COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)c(OC)c1 ZINC000408867803 570058608 /nfs/dbraw/zinc/05/86/08/570058608.db2.gz LVEWQRUBEPVLAR-OPEKNORGSA-N 0 0 476.316 4.609 40 30 JJEBRN C#CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1Br ZINC000408880339 570062640 /nfs/dbraw/zinc/06/26/40/570062640.db2.gz HKYTYCHFFHRIGJ-NRFANRHFSA-N 0 0 478.342 4.593 40 30 JJEBRN NC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 ZINC000408888699 570065031 /nfs/dbraw/zinc/06/50/31/570065031.db2.gz ZHADCDUAGPZIRF-IFRROFPPSA-N 0 0 477.609 4.611 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)S2)cc1 ZINC000408890778 570065631 /nfs/dbraw/zinc/06/56/31/570065631.db2.gz YZXRXIDLRYEBQC-ZHZULCJRSA-N 0 0 495.538 4.563 40 30 JJEBRN COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O ZINC000408896437 570067181 /nfs/dbraw/zinc/06/71/81/570067181.db2.gz KUTFVYKOYWIJLK-UHFFFAOYSA-N 0 0 490.394 4.613 40 30 JJEBRN C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408899027 570067891 /nfs/dbraw/zinc/06/78/91/570067891.db2.gz RXNVOSBXQUPBTJ-UHFFFAOYSA-N 0 0 451.563 4.710 40 30 JJEBRN Cc1cc(/N=C\c2ccc(O)c(I)c2)ccc1I ZINC000408904566 570070305 /nfs/dbraw/zinc/07/03/05/570070305.db2.gz LNBHJHQZZWPIDR-IUXPMGMMSA-N 0 0 463.056 4.660 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1OC ZINC000408910238 570072309 /nfs/dbraw/zinc/07/23/09/570072309.db2.gz JBTYJVUZHWPBPR-MDIFQPDJSA-N 0 0 454.548 4.569 40 30 JJEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 ZINC000408918302 570076182 /nfs/dbraw/zinc/07/61/82/570076182.db2.gz IVYSFTZLFOBKJN-OBBBYGQCSA-N 0 0 462.332 4.917 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408928405 570079044 /nfs/dbraw/zinc/07/90/44/570079044.db2.gz AWAUQIIIWKNGOO-NWJIYFRJSA-N 0 0 461.927 4.758 40 30 JJEBRN CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408928912 570079221 /nfs/dbraw/zinc/07/92/21/570079221.db2.gz FYMTXFTXTBWGGK-PXLRDPMCSA-N 0 0 451.592 4.934 40 30 JJEBRN COc1ccc2ccccc2c1/C=C1/S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000408928853 570079236 /nfs/dbraw/zinc/07/92/36/570079236.db2.gz FJEMJLSAPRCQRN-RWBSCQHUSA-N 0 0 459.571 4.919 40 30 JJEBRN COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408928994 570079241 /nfs/dbraw/zinc/07/92/41/570079241.db2.gz GHZNYVGBUSONFR-BDMFQALQSA-N 0 0 474.586 4.556 40 30 JJEBRN CC/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N1CC ZINC000408931455 570080172 /nfs/dbraw/zinc/08/01/72/570080172.db2.gz LUSSLMOGZGOJEC-GAGNVJRZSA-N 0 0 450.539 4.731 40 30 JJEBRN CCCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC ZINC000408937754 570081928 /nfs/dbraw/zinc/08/19/28/570081928.db2.gz JSJJDEZBTPKEGA-JAIQZWGSSA-N 0 0 467.276 4.899 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC ZINC000408950842 570084161 /nfs/dbraw/zinc/08/41/61/570084161.db2.gz GMWLTGXDCFNETC-CPNJWEJPSA-N 0 0 487.375 4.760 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC)c(I)c3)S2)cc1 ZINC000408952831 570084322 /nfs/dbraw/zinc/08/43/22/570084322.db2.gz NCZNMSJTCGOYDX-LDADJPATSA-N 0 0 494.354 4.980 40 30 JJEBRN CN(C)c1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000408953056 570084456 /nfs/dbraw/zinc/08/44/56/570084456.db2.gz LJUCIVRQCSGJFN-SFHVURJKSA-N 0 0 477.380 4.524 40 30 JJEBRN O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 ZINC000408961948 570086299 /nfs/dbraw/zinc/08/62/99/570086299.db2.gz VXHOQOCILBELOW-BEUUIEDKSA-N 0 0 476.646 4.613 40 30 JJEBRN COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCC(=O)Nc1ccccc1 ZINC000408965302 570087208 /nfs/dbraw/zinc/08/72/08/570087208.db2.gz VKGWIZGXMRGXIT-KGENOOAVSA-N 0 0 477.517 4.743 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC ZINC000408965659 570087342 /nfs/dbraw/zinc/08/73/42/570087342.db2.gz WXWROQBNJFRJPK-YBFXNURJSA-N 0 0 475.364 4.923 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408974973 570089565 /nfs/dbraw/zinc/08/95/65/570089565.db2.gz HAGGZQXHZZDHTE-AFUMVMLFSA-N 0 0 461.434 4.798 40 30 JJEBRN CCOC(=O)c1ccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3cccc(C)c3C)o2)cc1 ZINC000408978565 570090452 /nfs/dbraw/zinc/09/04/52/570090452.db2.gz MUHFOFJYJCPHCW-MZJWZYIUSA-N 0 0 497.515 5.256 40 30 JJEBRN COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(I)c1OC ZINC000408980877 570090851 /nfs/dbraw/zinc/09/08/51/570090851.db2.gz TZPOVNNCGAGTBW-UHFFFAOYSA-N 0 0 471.298 4.800 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc(Br)c1OCC#N ZINC000408986280 570092328 /nfs/dbraw/zinc/09/23/28/570092328.db2.gz PKHAAOKYCNOPCQ-WQRHYEAKSA-N 0 0 472.364 4.869 40 30 JJEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccc(I)cc2)cc1 ZINC000409001682 570096483 /nfs/dbraw/zinc/09/64/83/570096483.db2.gz QHMCDNBYIHKXLG-ZMOGYAJESA-N 0 0 482.277 4.500 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409007087 570098418 /nfs/dbraw/zinc/09/84/18/570098418.db2.gz MVGVWMOZNMCDKP-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C ZINC000409008505 570098715 /nfs/dbraw/zinc/09/87/15/570098715.db2.gz XHQDTDGIEKSKHD-QFEZKATASA-N 0 0 493.476 4.674 40 30 JJEBRN COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1OC(C)C ZINC000409018002 570101917 /nfs/dbraw/zinc/10/19/17/570101917.db2.gz GZJQZJKJEACZEZ-VKABAPJBSA-N 0 0 495.645 4.809 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(OC)cc1 ZINC000255935703 570106420 /nfs/dbraw/zinc/10/64/20/570106420.db2.gz XJMRJJIVIVVMPW-UHFFFAOYSA-N 0 0 473.396 4.941 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC)cc2OCC)C1=O ZINC000409050957 570109952 /nfs/dbraw/zinc/10/99/52/570109952.db2.gz FHXWEXSARICCHE-STZFKDTASA-N 0 0 481.570 4.654 40 30 JJEBRN CCCOc1c(I)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000409062838 570115225 /nfs/dbraw/zinc/11/52/25/570115225.db2.gz BMWODILQJMYARF-NDENLUEZSA-N 0 0 469.279 4.833 40 30 JJEBRN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1O ZINC000409068608 570117431 /nfs/dbraw/zinc/11/74/31/570117431.db2.gz SBSGRCJEAZYENK-ODCIPOBUSA-N 0 0 495.195 4.769 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1 ZINC000409076892 570120157 /nfs/dbraw/zinc/12/01/57/570120157.db2.gz BTAHLMWYCUSJOP-UYRXBGFRSA-N 0 0 453.903 4.761 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)c3cccc(OCC)c23)S1 ZINC000409078322 570120710 /nfs/dbraw/zinc/12/07/10/570120710.db2.gz IIJXXWHFYCJXSP-HKWRFOASSA-N 0 0 483.586 4.985 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409078549 570120823 /nfs/dbraw/zinc/12/08/23/570120823.db2.gz ITRZDGRZVUINBV-KQWNVCNZSA-N 0 0 489.549 4.844 40 30 JJEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409079841 570121212 /nfs/dbraw/zinc/12/12/12/570121212.db2.gz BQUAAWKBXXVKCR-QNGOZBTKSA-N 0 0 463.511 4.506 40 30 JJEBRN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1 ZINC000409079783 570121237 /nfs/dbraw/zinc/12/12/37/570121237.db2.gz LQUBJTZJVJTTIB-AQTBWJFISA-N 0 0 484.327 4.561 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409090576 570124727 /nfs/dbraw/zinc/12/47/27/570124727.db2.gz RIRVVKWKGZKPBT-WYMPLXKRSA-N 0 0 471.857 4.975 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)C1=O ZINC000409091481 570124962 /nfs/dbraw/zinc/12/49/62/570124962.db2.gz QTWDLMBQRGXHNK-QNGOZBTKSA-N 0 0 481.570 4.622 40 30 JJEBRN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)c(Br)c(Br)c1O ZINC000409091746 570125012 /nfs/dbraw/zinc/12/50/12/570125012.db2.gz UCWDILXEHUEHEU-IGCPIRJNSA-N 0 0 469.055 4.786 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O ZINC000409092166 570125187 /nfs/dbraw/zinc/12/51/87/570125187.db2.gz VZVVZBRTINRNCP-ZHZULCJRSA-N 0 0 451.544 4.532 40 30 JJEBRN COc1ccc(N=C2S/C(=C/c3cc4c(cc3OC)OCO4)C(=O)N2Cc2ccco2)cc1 ZINC000409107650 570130815 /nfs/dbraw/zinc/13/08/15/570130815.db2.gz STSJOJGEJMVXNN-GFWLDFGPSA-N 0 0 464.499 4.830 40 30 JJEBRN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(I)c1OCC ZINC000409108467 570131129 /nfs/dbraw/zinc/13/11/29/570131129.db2.gz UIJVVYDFFCITNG-NUGSKGIGSA-N 0 0 479.240 4.948 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000409123564 570136845 /nfs/dbraw/zinc/13/68/45/570136845.db2.gz CSEYDGZDRCPQMD-UHFFFAOYSA-N 0 0 499.523 4.749 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000409125455 570137707 /nfs/dbraw/zinc/13/77/07/570137707.db2.gz MMWIIBMWEKSLQL-FQEVSTJZSA-N 0 0 457.885 4.522 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000409127146 570138475 /nfs/dbraw/zinc/13/84/75/570138475.db2.gz BZIYHYIFPLYGBH-FQEVSTJZSA-N 0 0 457.885 4.522 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O ZINC000409128813 570139155 /nfs/dbraw/zinc/13/91/55/570139155.db2.gz KYKZTDUZFSZDOH-WOJGMQOQSA-N 0 0 457.324 4.506 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O ZINC000409128740 570139157 /nfs/dbraw/zinc/13/91/57/570139157.db2.gz KTTAMBUKBSGMOX-YBFXNURJSA-N 0 0 471.351 4.814 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000409129177 570139340 /nfs/dbraw/zinc/13/93/40/570139340.db2.gz RASJAKBESGGTCV-LICLKQGHSA-N 0 0 492.713 4.668 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000409129819 570139652 /nfs/dbraw/zinc/13/96/52/570139652.db2.gz MJGICWYXDDUMOJ-UWVCUNFCSA-N 0 0 498.495 4.513 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O ZINC000409134785 570141812 /nfs/dbraw/zinc/14/18/12/570141812.db2.gz PZLQGBWJOCTMCD-BOPFTXTBSA-N 0 0 475.751 4.515 40 30 JJEBRN CCN(CC)C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 ZINC000409134819 570141813 /nfs/dbraw/zinc/14/18/13/570141813.db2.gz PMCCNPRBNZNUSE-UHFFFAOYSA-N 0 0 465.347 4.735 40 30 JJEBRN CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000409137194 570142907 /nfs/dbraw/zinc/14/29/07/570142907.db2.gz UNFZJINHGYAUCZ-UHFFFAOYSA-N 0 0 455.514 4.767 40 30 JJEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(Br)cc1)C1c3ccccc3C2c2ccccc21 ZINC000409142837 570145314 /nfs/dbraw/zinc/14/53/14/570145314.db2.gz DOMIRKRJTVPOKM-MPSNRTQHSA-N 0 0 457.327 4.675 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O ZINC000409145439 570146626 /nfs/dbraw/zinc/14/66/26/570146626.db2.gz IFEBNLAMMBHHED-GZTJUZNOSA-N 0 0 494.716 4.602 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 ZINC000409145540 570146727 /nfs/dbraw/zinc/14/67/27/570146727.db2.gz QFWYLNKFHCZXPF-OAQYLSRUSA-N 0 0 498.373 4.801 40 30 JJEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OC ZINC000409148983 570148429 /nfs/dbraw/zinc/14/84/29/570148429.db2.gz VLVZBTWACGYSIC-MFOYZWKCSA-N 0 0 495.782 4.910 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000409154721 570150221 /nfs/dbraw/zinc/15/02/21/570150221.db2.gz OGCQVGXLBFKZFF-MTJSOVHGSA-N 0 0 488.481 4.899 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000409160786 570152007 /nfs/dbraw/zinc/15/20/07/570152007.db2.gz IYYLSOPNSXGMAZ-LJQANCHMSA-N 0 0 492.366 4.806 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000409171559 570155036 /nfs/dbraw/zinc/15/50/36/570155036.db2.gz DPKSPMHWSPPCBF-RGVLZGJSSA-N 0 0 458.455 4.890 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1OC ZINC000409173985 570156095 /nfs/dbraw/zinc/15/60/95/570156095.db2.gz OPVUVKIRMTZVLJ-DJKKODMXSA-N 0 0 473.348 4.965 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OCC ZINC000409178592 570158069 /nfs/dbraw/zinc/15/80/69/570158069.db2.gz GZBIFBGVTJTPLH-HYARGMPZSA-N 0 0 466.559 4.942 40 30 JJEBRN Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)S1 ZINC000409186875 570160865 /nfs/dbraw/zinc/16/08/65/570160865.db2.gz IYXSIDVVICAJGS-ODLFYWEKSA-N 0 0 489.391 4.980 40 30 JJEBRN CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccccc2C(=O)OC)nnc1-c1ccncc1 ZINC000409190113 570161610 /nfs/dbraw/zinc/16/16/10/570161610.db2.gz KUFDLJGRVBWMCU-CVKSISIWSA-N 0 0 488.529 4.957 40 30 JJEBRN C#CCOc1c(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc(Br)cc1OC ZINC000409200261 570164949 /nfs/dbraw/zinc/16/49/49/570164949.db2.gz HJBXXZFXDXEFAJ-CPNJWEJPSA-N 0 0 472.360 4.749 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC ZINC000409203525 570166528 /nfs/dbraw/zinc/16/65/28/570166528.db2.gz WWHAXZCCOVQPTQ-VVBXCHJUSA-N 0 0 453.944 4.682 40 30 JJEBRN CCCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363507 570168081 /nfs/dbraw/zinc/16/80/81/570168081.db2.gz HFJQAEFLYUCDOU-DEOSSOPVSA-O 0 0 483.017 4.931 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261364802 570168675 /nfs/dbraw/zinc/16/86/75/570168675.db2.gz NVULCKPSTJLTHT-DEOSSOPVSA-O 0 0 475.525 4.727 40 30 JJEBRN Cc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c([N+](=O)[O-])c1 ZINC000409211813 570170313 /nfs/dbraw/zinc/17/03/13/570170313.db2.gz OIOVSUOHFOTLJG-WPWMEQJKSA-N 0 0 498.547 4.950 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409212539 570170584 /nfs/dbraw/zinc/17/05/84/570170584.db2.gz QWZGHDJTTUQWTI-SLHJDRLVSA-N 0 0 451.386 4.559 40 30 JJEBRN C=CCc1cc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(OC)c1O ZINC000409218269 570173465 /nfs/dbraw/zinc/17/34/65/570173465.db2.gz DXHSZMRILNQOMZ-ODLFYWEKSA-N 0 0 488.359 4.811 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409218497 570173608 /nfs/dbraw/zinc/17/36/08/570173608.db2.gz VQGOZHULTTWADT-MSBDOUPJSA-N 0 0 456.524 4.880 40 30 JJEBRN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O ZINC000409223106 570175098 /nfs/dbraw/zinc/17/50/98/570175098.db2.gz GKCSPIWXYHYVNL-UHFFFAOYSA-N 0 0 470.997 4.520 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC ZINC000409236775 570180177 /nfs/dbraw/zinc/18/01/77/570180177.db2.gz HKLIPITUYLGSPN-XDHOZWIPSA-N 0 0 471.351 4.814 40 30 JJEBRN OCCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329020819 570181946 /nfs/dbraw/zinc/18/19/46/570181946.db2.gz OCZIZTIFIMZJPV-UHFFFAOYSA-N 0 0 490.379 4.582 40 30 JJEBRN CC(C)[C@@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329021695 570182086 /nfs/dbraw/zinc/18/20/86/570182086.db2.gz OHIHUHJVGDSLBQ-GFCCVEGCSA-N 0 0 476.343 4.549 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl ZINC000409242246 570182471 /nfs/dbraw/zinc/18/24/71/570182471.db2.gz WGCALBKVMYXGJP-RQZCQDPDSA-N 0 0 479.316 4.820 40 30 JJEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O ZINC000409243471 570182974 /nfs/dbraw/zinc/18/29/74/570182974.db2.gz WPAMGDLIWMYKTD-GRSHGNNSSA-N 0 0 464.374 4.730 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000408530574 570187735 /nfs/dbraw/zinc/18/77/35/570187735.db2.gz MMVFVJVPONKOQL-ZHZULCJRSA-N 0 0 470.959 4.999 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OC ZINC000408533095 570188789 /nfs/dbraw/zinc/18/87/89/570188789.db2.gz PTBOWELLERIAPU-BOPFTXTBSA-N 0 0 494.354 4.899 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)cc1 ZINC000408533542 570189068 /nfs/dbraw/zinc/18/90/68/570189068.db2.gz YXUJHZFXPSOQDH-QNGOZBTKSA-N 0 0 450.541 4.654 40 30 JJEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Br ZINC000409276927 570190022 /nfs/dbraw/zinc/19/00/22/570190022.db2.gz YBZSOBDKPPMXDZ-UHFFFAOYSA-N 0 0 465.351 4.991 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1 ZINC000409278484 570190400 /nfs/dbraw/zinc/19/04/00/570190400.db2.gz DHXMEOAZIRHYOD-UHFFFAOYSA-N 0 0 492.215 4.993 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)CC ZINC000409279209 570190705 /nfs/dbraw/zinc/19/07/05/570190705.db2.gz GYRJXLJFJWWFHX-CQSZACIVSA-N 0 0 458.356 4.926 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1I ZINC000409280422 570191078 /nfs/dbraw/zinc/19/10/78/570191078.db2.gz JFAZCVHSFMNUQL-UHFFFAOYSA-N 0 0 487.341 4.940 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1C#N ZINC000409283282 570191816 /nfs/dbraw/zinc/19/18/16/570191816.db2.gz RYGCZNWCMAFVDP-UHFFFAOYSA-N 0 0 473.330 4.800 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 ZINC000409283363 570191826 /nfs/dbraw/zinc/19/18/26/570191826.db2.gz QSKJWNQPQQGLMK-UHFFFAOYSA-N 0 0 465.145 4.633 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(C)(C)C ZINC000409283865 570191921 /nfs/dbraw/zinc/19/19/21/570191921.db2.gz QMCCSJAUWAEZRP-UHFFFAOYSA-N 0 0 471.399 4.841 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000409284964 570192220 /nfs/dbraw/zinc/19/22/20/570192220.db2.gz MMJYOGYRSKRZLB-UHFFFAOYSA-N 0 0 480.347 4.970 40 30 JJEBRN CC(=O)Oc1ccc(Cl)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409285010 570192316 /nfs/dbraw/zinc/19/23/16/570192316.db2.gz WDRJKBBJSYBEGV-UHFFFAOYSA-N 0 0 476.758 4.917 40 30 JJEBRN COC(=O)COc1ccc(Br)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409285548 570192393 /nfs/dbraw/zinc/19/23/93/570192393.db2.gz XNMGUAPLXHBSGU-UHFFFAOYSA-N 0 0 498.377 4.641 40 30 JJEBRN CC(=O)Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409286848 570192768 /nfs/dbraw/zinc/19/27/68/570192768.db2.gz QXZTXRZQFXCIGT-UHFFFAOYSA-N 0 0 468.897 4.813 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1 ZINC000409287581 570193010 /nfs/dbraw/zinc/19/30/10/570193010.db2.gz WWSBGWRSGOMLFW-UHFFFAOYSA-N 0 0 491.389 4.995 40 30 JJEBRN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000409289929 570193596 /nfs/dbraw/zinc/19/35/96/570193596.db2.gz PUPAYAHIZHYNGN-UHFFFAOYSA-N 0 0 450.498 4.529 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OC ZINC000409290742 570193881 /nfs/dbraw/zinc/19/38/81/570193881.db2.gz UWJFQPKJDLPWAO-UHFFFAOYSA-N 0 0 464.747 4.835 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC#N ZINC000409290696 570193891 /nfs/dbraw/zinc/19/38/91/570193891.db2.gz AKZBSDWPNCFSLZ-UHFFFAOYSA-N 0 0 450.926 4.891 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 ZINC000409293742 570194683 /nfs/dbraw/zinc/19/46/83/570194683.db2.gz ZMJJIZJQERIXQR-UHFFFAOYSA-N 0 0 474.156 4.847 40 30 JJEBRN C=CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409291547 570194046 /nfs/dbraw/zinc/19/40/46/570194046.db2.gz DAPPBTQTGAETJK-UHFFFAOYSA-N 0 0 483.410 4.970 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 ZINC000409292524 570194333 /nfs/dbraw/zinc/19/43/33/570194333.db2.gz GYTNWMNQFCMDJW-UHFFFAOYSA-N 0 0 462.351 4.817 40 30 JJEBRN COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409292666 570194391 /nfs/dbraw/zinc/19/43/91/570194391.db2.gz FLMLIEINPOFSDG-MRXNPFEDSA-N 0 0 497.979 4.929 40 30 JJEBRN COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409292664 570194394 /nfs/dbraw/zinc/19/43/94/570194394.db2.gz FLMLIEINPOFSDG-INIZCTEOSA-N 0 0 497.979 4.929 40 30 JJEBRN C#CCOc1ccc(Cl)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409295622 570195170 /nfs/dbraw/zinc/19/51/70/570195170.db2.gz FKCABWBOPJSXGB-UHFFFAOYSA-N 0 0 458.743 4.830 40 30 JJEBRN C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409296606 570195578 /nfs/dbraw/zinc/19/55/78/570195578.db2.gz UIUBATYJIWASJG-UHFFFAOYSA-N 0 0 491.729 4.730 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409296699 570195580 /nfs/dbraw/zinc/19/55/80/570195580.db2.gz RAISFDDFPMNJSZ-UHFFFAOYSA-N 0 0 456.340 4.567 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C ZINC000409297478 570195820 /nfs/dbraw/zinc/19/58/20/570195820.db2.gz WTFWTMNZHCIAQZ-UHFFFAOYSA-N 0 0 465.351 4.717 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1OC(C)=O ZINC000409298812 570196147 /nfs/dbraw/zinc/19/61/47/570196147.db2.gz XWWPYCZRGAGJKL-UHFFFAOYSA-N 0 0 453.454 4.626 40 30 JJEBRN C=CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OCC ZINC000408554348 570196189 /nfs/dbraw/zinc/19/61/89/570196189.db2.gz CNFSIIBXRHVZOR-UHFFFAOYSA-N 0 0 454.264 4.775 40 30 JJEBRN C#CCOc1c(I)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408554229 570196235 /nfs/dbraw/zinc/19/62/35/570196235.db2.gz BZMHUHDKCQKLIA-LJQANCHMSA-N 0 0 499.757 4.744 40 30 JJEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000409299922 570196395 /nfs/dbraw/zinc/19/63/95/570196395.db2.gz VZNXMHAFLOPBDN-UHFFFAOYSA-N 0 0 494.463 4.621 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(C)(C)C ZINC000409300639 570196510 /nfs/dbraw/zinc/19/65/10/570196510.db2.gz XSKQZRSOEFYKAG-UHFFFAOYSA-N 0 0 458.356 4.783 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1OC ZINC000409301443 570196833 /nfs/dbraw/zinc/19/68/33/570196833.db2.gz FSZSQTSTBPACFG-AWEZNQCLSA-N 0 0 458.356 4.962 40 30 JJEBRN COc1ccc(-n2cccc2C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1 ZINC000409301384 570196840 /nfs/dbraw/zinc/19/68/40/570196840.db2.gz CFUYKNXFSJZYIS-UHFFFAOYSA-N 0 0 465.351 4.964 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)OC)o1 ZINC000409301801 570196924 /nfs/dbraw/zinc/19/69/24/570196924.db2.gz GMULALOTFBRQGN-UHFFFAOYSA-N 0 0 480.318 4.650 40 30 JJEBRN Cc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)OC(C)C ZINC000409301963 570196995 /nfs/dbraw/zinc/19/69/95/570196995.db2.gz CISHXKZQUBQVCG-UHFFFAOYSA-N 0 0 495.377 4.564 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc(OC)c1OCC#N ZINC000409302499 570197149 /nfs/dbraw/zinc/19/71/49/570197149.db2.gz GCRNOGMXGDAARC-UHFFFAOYSA-N 0 0 480.480 4.611 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1OCC(=O)OC ZINC000409302380 570197158 /nfs/dbraw/zinc/19/71/58/570197158.db2.gz DQKHQGFGEAGVAT-UHFFFAOYSA-N 0 0 489.572 4.615 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409303789 570197466 /nfs/dbraw/zinc/19/74/66/570197466.db2.gz JTUPQUNXLXKHLO-UHFFFAOYSA-N 0 0 459.731 4.720 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409306624 570198155 /nfs/dbraw/zinc/19/81/55/570198155.db2.gz QHUKLZDAJDSTIS-KRWDZBQOSA-N 0 0 497.507 4.641 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)cc1O ZINC000409306525 570198157 /nfs/dbraw/zinc/19/81/57/570198157.db2.gz QQSFEDABXPXIAB-UHFFFAOYSA-N 0 0 456.340 4.803 40 30 JJEBRN CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409306954 570198177 /nfs/dbraw/zinc/19/81/77/570198177.db2.gz QOIABHDPLSMNRR-UHFFFAOYSA-N 0 0 473.327 4.646 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OC(C)=O ZINC000409308716 570198689 /nfs/dbraw/zinc/19/86/89/570198689.db2.gz YMKPSIHTUYWDCG-UHFFFAOYSA-N 0 0 453.926 4.914 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc1OC ZINC000409308897 570198732 /nfs/dbraw/zinc/19/87/32/570198732.db2.gz ZLPSMJMFVAHGFB-UHFFFAOYSA-N 0 0 479.492 4.721 40 30 JJEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1OC ZINC000409314520 570199893 /nfs/dbraw/zinc/19/98/93/570199893.db2.gz KZKAKTZXCMPLCG-HNNXBMFYSA-N 0 0 498.377 4.584 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O ZINC000409316848 570200406 /nfs/dbraw/zinc/20/04/06/570200406.db2.gz MSBFVMAZWNUBLZ-NSHDSACASA-N 0 0 464.747 4.922 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl ZINC000409326279 570202168 /nfs/dbraw/zinc/20/21/68/570202168.db2.gz JGWXJBFFPYCQRE-UHFFFAOYSA-N 0 0 463.719 4.945 40 30 JJEBRN O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000409328659 570203130 /nfs/dbraw/zinc/20/31/30/570203130.db2.gz ZNSAAWUNSKUKTF-ZBKNUEDVSA-N 0 0 455.786 4.876 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl ZINC000408566700 570203894 /nfs/dbraw/zinc/20/38/94/570203894.db2.gz FZFBPWKZJVYDMX-HXUWFJFHSA-N 0 0 460.943 4.913 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC ZINC000000870770 193936155 /nfs/dbraw/zinc/93/61/55/193936155.db2.gz VXVWJSQVMDSRPG-NIYFSFCBSA-N 0 0 477.557 4.723 40 30 JJEBRN Cc1ccc2nc(SCC(=O)Nc3cccc(I)c3)c(C#N)cc2c1 ZINC000001222314 194074521 /nfs/dbraw/zinc/07/45/21/194074521.db2.gz UWBUANAQUIVZCM-UHFFFAOYSA-N 0 0 459.312 4.750 40 30 JJEBRN COc1cc2c(cc1OC)[C@@H]1c3cc([N+](=O)[O-])ccc3Oc3cc(C#N)c(C#N)cc3N1CC2 ZINC000003622746 194342503 /nfs/dbraw/zinc/34/25/03/194342503.db2.gz IFPURMLQUCFUFL-RUZDIDTESA-N 0 0 454.442 4.613 40 30 JJEBRN C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C ZINC000003978132 194367982 /nfs/dbraw/zinc/36/79/82/194367982.db2.gz YNMYHRYTRCKSMI-SQHTYAHXSA-N 0 0 470.562 4.562 40 30 biogenic,in-vitro JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 ZINC000004761254 194395963 /nfs/dbraw/zinc/39/59/63/194395963.db2.gz JYTJWOBTQSDMAD-WQWSHVPRSA-N 0 0 494.632 4.632 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 ZINC000004761268 194395982 /nfs/dbraw/zinc/39/59/82/194395982.db2.gz JYTJWOBTQSDMAD-FIMBPPNMSA-N 0 0 494.632 4.632 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000004762140 194396049 /nfs/dbraw/zinc/39/60/49/194396049.db2.gz SLVBSYBTZLOGHB-HGMMTPDKSA-N 0 0 495.616 4.963 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000004762146 194396079 /nfs/dbraw/zinc/39/60/79/194396079.db2.gz SLVBSYBTZLOGHB-YRSQORNKSA-N 0 0 495.616 4.963 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 ZINC000004764890 194396970 /nfs/dbraw/zinc/39/69/70/194396970.db2.gz WQEADQAEOHSGQV-JSVDNDDVSA-N 0 0 457.592 4.627 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000012651763 195076199 /nfs/dbraw/zinc/07/61/99/195076199.db2.gz FSCGXWGDGIAPAA-ZVHZXABRSA-N 0 0 476.461 4.833 40 30 JJEBRN CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105701 195388818 /nfs/dbraw/zinc/38/88/18/195388818.db2.gz QXCNVIMPDPEERO-MHWRWJLKSA-N 0 0 451.317 4.887 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl ZINC000059105874 195388843 /nfs/dbraw/zinc/38/88/43/195388843.db2.gz CCZLVPRNPJASFP-CXUHLZMHSA-N 0 0 469.321 4.966 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000059139915 195392834 /nfs/dbraw/zinc/39/28/34/195392834.db2.gz VZEFLEIEDIZGFR-UHFFFAOYSA-N 0 0 499.430 4.664 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000059139854 195392910 /nfs/dbraw/zinc/39/29/10/195392910.db2.gz HVHXEPQLPOVTJD-UHFFFAOYSA-N 0 0 475.397 4.900 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000059176598 195393615 /nfs/dbraw/zinc/39/36/15/195393615.db2.gz YOGIMTQJRHQEIQ-UHFFFAOYSA-N 0 0 494.617 4.956 40 30 JJEBRN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000059536556 195409343 /nfs/dbraw/zinc/40/93/43/195409343.db2.gz JQHVWRHAIXFQLM-GZIVZEMBSA-N 0 0 477.211 4.901 40 30 JJEBRN COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000102957941 130426065 /nfs/dbraw/zinc/42/60/65/130426065.db2.gz FXTJOLRPMJPINX-BUVRLJJBSA-N 0 0 466.987 4.681 40 30 JJEBRN Cc1nc2sc(-c3ccccc3)cc2c(N=NC(C)c2ccc(OCC(=O)N(C)C)cc2)n1 ZINC000021188217 518466297 /nfs/dbraw/zinc/46/62/97/518466297.db2.gz BKTSNEVVEREDAW-LQKURTRISA-N 0 0 459.575 4.970 40 30 JJEBRN C/C(=N\OCC(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2 ZINC000013098727 518472718 /nfs/dbraw/zinc/47/27/18/518472718.db2.gz XJVOTBSKOZEVFU-VUTHCHCSSA-N 0 0 469.497 4.752 40 30 JJEBRN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000015306039 518837148 /nfs/dbraw/zinc/83/71/48/518837148.db2.gz BZJKWMXYYRZKLY-YXKKDJNZSA-N 0 0 471.966 4.663 40 30 JJEBRN CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc([N+](=O)[O-])cc4)nc3C#N)CC2)cc1 ZINC000036628802 519014682 /nfs/dbraw/zinc/01/46/82/519014682.db2.gz STCNUOXHOZHXHC-AWNIVKPZSA-N 0 0 485.544 4.885 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N=C3SC(SCCOc4ccccc4)=NN3C2=N)cc1OC ZINC000033457424 519015361 /nfs/dbraw/zinc/01/53/61/519015361.db2.gz LZNFGTSGYSPDSP-OCTOJFLBSA-N 0 0 494.598 4.649 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567248 519047366 /nfs/dbraw/zinc/04/73/66/519047366.db2.gz HTCKGYCWGVTSAP-QUGAMOGWSA-N 0 0 473.573 4.816 40 30 JJEBRN C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000009159389 519050291 /nfs/dbraw/zinc/05/02/91/519050291.db2.gz FAGWXHRYXJSUFW-STXQHDJLSA-N 0 0 450.579 4.567 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000032194133 519123979 /nfs/dbraw/zinc/12/39/79/519123979.db2.gz QGIXSCQNFKQLPQ-HYARGMPZSA-N 0 0 481.570 4.911 40 30 JJEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br ZINC000016789237 519188683 /nfs/dbraw/zinc/18/86/83/519188683.db2.gz CUDLKYUEXWVGGK-UHFFFAOYSA-N 0 0 473.396 4.845 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccc(OC)c1 ZINC000016807919 519215811 /nfs/dbraw/zinc/21/58/11/519215811.db2.gz RKRLNPRVJRYRFD-UHFFFAOYSA-N 0 0 473.396 4.941 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(Br)c1 ZINC000032604328 519218547 /nfs/dbraw/zinc/21/85/47/519218547.db2.gz IJNDHRRTXBWVMS-UHFFFAOYSA-N 0 0 459.369 4.633 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000019898535 519971902 /nfs/dbraw/zinc/97/19/02/519971902.db2.gz HSJHNHNJVAPOEW-QYBDOPJKSA-N 0 0 497.613 4.707 40 30 JJEBRN CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)c(Br)c1 ZINC000017109855 520178770 /nfs/dbraw/zinc/17/87/70/520178770.db2.gz MCGHGKQMCCKKKH-KNTRCKAVSA-N 0 0 460.191 4.613 40 30 JJEBRN CCOC(=O)COc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000009197236 520795939 /nfs/dbraw/zinc/79/59/39/520795939.db2.gz FKIOGYDOLOTDJL-NUGSKGIGSA-N 0 0 490.181 4.830 40 30 JJEBRN CCCCOc1cccc(N2C(=NC(=O)[C@@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423337 520902265 /nfs/dbraw/zinc/90/22/65/520902265.db2.gz UIVBODYCOITOQR-WYENJOPISA-N 0 0 486.659 4.661 40 30 JJEBRN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OCC ZINC000012412151 521273046 /nfs/dbraw/zinc/27/30/46/521273046.db2.gz KZIMRRVIFWXGSF-NFKSOIJDSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004788010 521590529 /nfs/dbraw/zinc/59/05/29/521590529.db2.gz GRPSTGVYAYQQKG-LZGLPUDESA-N 0 0 481.589 4.574 40 30 JJEBRN CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 ZINC000015307343 521746995 /nfs/dbraw/zinc/74/69/95/521746995.db2.gz XMGWLTMUYAYKGM-YIGGXCJMSA-N 0 0 467.925 4.512 40 30 JJEBRN COC(=O)c1ccc(-n2c(C)cc(C=NNc3ccc(I)cc3)c2C)cc1 ZINC000009259272 521930616 /nfs/dbraw/zinc/93/06/16/521930616.db2.gz OCGZOSHBPQWWNE-YDZHTSKRSA-N 0 0 473.314 4.931 40 30 JJEBRN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Br)c2)cc1F ZINC000016736588 523565073 /nfs/dbraw/zinc/56/50/73/523565073.db2.gz ZXGAQOXVOWAVQS-NRFANRHFSA-N 0 0 497.320 4.770 40 30 JJEBRN CN1C(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)S/C1=N\c1ccc(Cl)cc1 ZINC000015016855 523674299 /nfs/dbraw/zinc/67/42/99/523674299.db2.gz SIIXUTLVGPMSBN-AXQLPKCZSA-N 0 0 495.729 4.501 40 30 JJEBRN COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)c(OC)c1 ZINC000020800758 523882550 /nfs/dbraw/zinc/88/25/50/523882550.db2.gz VKSNHFIHODYMEA-UHFFFAOYSA-N 0 0 496.607 4.949 40 30 JJEBRN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)o1 ZINC000036628903 524322580 /nfs/dbraw/zinc/32/25/80/524322580.db2.gz GLCQELJOJWBWKO-RMKNXTFCSA-N 0 0 483.355 4.994 40 30 JJEBRN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000015305009 524611273 /nfs/dbraw/zinc/61/12/73/524611273.db2.gz RHXXUSYOBNYNLN-AOKXBXCXSA-N 0 0 463.534 4.995 40 30 JJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc(O)cc2)nc1 ZINC000006281020 525021166 /nfs/dbraw/zinc/02/11/66/525021166.db2.gz QBHYBIWLGUIKKD-BVZFJXPGSA-N 0 0 455.514 4.689 40 30 JJEBRN C[C@H]1[C@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@@H]1C ZINC000009331172 525106445 /nfs/dbraw/zinc/10/64/45/525106445.db2.gz GUUJHPDRNDMCKM-JXMYHYCOSA-N 0 0 466.500 4.621 40 30 JJEBRN COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000036556742 525274496 /nfs/dbraw/zinc/27/44/96/525274496.db2.gz UELGRYBRMVCZON-UODIDJSMSA-N 0 0 454.526 4.818 40 30 JJEBRN Cc1ccc(S(=O)(=O)/N=C2/c3ccccc3C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000006198839 525483800 /nfs/dbraw/zinc/48/38/00/525483800.db2.gz NMFVLKHAPCWNFN-HMAPJEAMSA-N 0 0 451.158 4.717 40 30 JJEBRN COc1ccc2ccccc2c1C=Nn1cnnc1NNCc1c(OC)ccc2ccccc21 ZINC000016227904 525651383 /nfs/dbraw/zinc/65/13/83/525651383.db2.gz GLVOJWLSDSVKME-MWLSYYOVSA-N 0 0 452.518 4.601 40 30 JJEBRN COc1cccc(C(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1 ZINC000012371524 525840798 /nfs/dbraw/zinc/84/07/98/525840798.db2.gz CLMCMPHMONETGC-JHXDXHAQSA-N 0 0 483.955 4.595 40 30 JJEBRN Cc1ccc(-n2nnnc2-c2cn(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 ZINC000016311480 525936053 /nfs/dbraw/zinc/93/60/53/525936053.db2.gz SLUJNKSHAWXVTM-CCEZHUSRSA-N 0 0 467.916 4.960 40 30 JJEBRN N#CC1=C([O-])NC(Nc2ccc(Oc3ccccc3)cc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673370 526510847 /nfs/dbraw/zinc/51/08/47/526510847.db2.gz CYGOILOMMZEDJO-VWLOTQADSA-N 0 0 465.557 4.551 40 30 JJEBRN Clc1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)o1 ZINC000016490580 526984143 /nfs/dbraw/zinc/98/41/43/526984143.db2.gz XYFBXYJDTUMENC-QQXSKIMKSA-N 0 0 475.940 4.811 40 30 JJEBRN COc1ccc(/C=N/N2CCCC[C@@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC ZINC000000856486 553800419 /nfs/dbraw/zinc/80/04/19/553800419.db2.gz XXABMICULNIQJA-BOOTZKDASA-N 0 0 469.582 4.574 40 30 JJEBRN COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br ZINC000001100337 553907809 /nfs/dbraw/zinc/90/78/09/553907809.db2.gz UYNGURJWGXEMDK-UHFFFAOYSA-N 0 0 481.184 4.921 40 30 JJEBRN N#CCCN(c1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 ZINC000001628514 553981201 /nfs/dbraw/zinc/98/12/01/553981201.db2.gz NJNISDAJWQOXRV-HAVVHWLPSA-N 0 0 491.956 4.793 40 30 JJEBRN Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@H]23)cc1 ZINC000001691781 553982876 /nfs/dbraw/zinc/98/28/76/553982876.db2.gz GQANNSRDVYFSQT-ZJZGAYNASA-N 0 0 478.632 4.752 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 ZINC000002074416 554023963 /nfs/dbraw/zinc/02/39/63/554023963.db2.gz APNRFDYJMXXXFT-BCHFMIIMSA-N 0 0 477.557 4.724 40 30 JJEBRN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC(C)C ZINC000002756993 554328781 /nfs/dbraw/zinc/32/87/81/554328781.db2.gz GVAPFSQXDBHLFR-UHFFFAOYSA-N 0 0 462.283 4.940 40 30 JJEBRN CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C ZINC000004995381 554485022 /nfs/dbraw/zinc/48/50/22/554485022.db2.gz YJXDGWUNRYLINJ-FZZKJHRFSA-N 0 0 482.573 4.561 40 30 JJEBRN COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1 ZINC000008424890 554579964 /nfs/dbraw/zinc/57/99/64/554579964.db2.gz FFFRFJNTNOZHDD-KMDXXIMOSA-N 0 0 472.379 4.856 40 30 JJEBRN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000008783548 554680266 /nfs/dbraw/zinc/68/02/66/554680266.db2.gz BUEDIFYPNFRDKX-UHFFFAOYSA-N 0 0 453.530 4.930 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(=O)OC)c(=O)c1c4ccc(OC)c1OC ZINC000008792488 554686003 /nfs/dbraw/zinc/68/60/03/554686003.db2.gz CUGPJFMUNFURLR-HNNXBMFYSA-N 0 0 486.524 4.668 40 30 biogenic JJEBRN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)c1 ZINC000008819234 554704023 /nfs/dbraw/zinc/70/40/23/554704023.db2.gz ZQGOVSUSVOSBHX-FXBPSFAMSA-N 0 0 465.600 4.623 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1OC ZINC000008926808 554823991 /nfs/dbraw/zinc/82/39/91/554823991.db2.gz NRRGQIQJFPUHQW-DEOSSOPVSA-N 0 0 461.489 4.664 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567240 555504457 /nfs/dbraw/zinc/50/44/57/555504457.db2.gz GZXDBKBDIWBKJJ-CPJLOUKISA-N 0 0 459.546 4.508 40 30 JJEBRN O=C1C(=NN=c2[nH]c(-c3ccccc3)cs2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000013574664 555513091 /nfs/dbraw/zinc/51/30/91/555513091.db2.gz ZJRMLAKRIHWRKO-ROMGYVFFSA-N 0 0 468.498 4.937 40 30 JJEBRN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Br)cc1 ZINC000019927700 555542540 /nfs/dbraw/zinc/54/25/40/555542540.db2.gz ZSHBUEFFJZSLRX-UHFFFAOYSA-N 0 0 476.787 4.983 40 30 JJEBRN CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000020014885 555590820 /nfs/dbraw/zinc/59/08/20/555590820.db2.gz MLLALRUSQBYPSP-UHFFFAOYSA-N 0 0 472.382 4.513 40 30 JJEBRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000020016729 555592745 /nfs/dbraw/zinc/59/27/45/555592745.db2.gz DDKLSGIGZAHAIK-GFCCVEGCSA-N 0 0 498.420 4.903 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC ZINC000010118762 555629189 /nfs/dbraw/zinc/62/91/89/555629189.db2.gz QLUVONJTOHKQQR-WSDLNYQXSA-N 0 0 458.727 4.866 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000013842020 555631495 /nfs/dbraw/zinc/63/14/95/555631495.db2.gz FVUQHRLQOPQLCX-UHFFFAOYSA-N 0 0 486.981 4.604 40 30 JJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013842997 555632449 /nfs/dbraw/zinc/63/24/49/555632449.db2.gz OGLSKQBCUICSFE-UHFFFAOYSA-N 0 0 467.551 4.806 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000013845649 555634002 /nfs/dbraw/zinc/63/40/02/555634002.db2.gz VATPSBWHGJSOTP-UHFFFAOYSA-N 0 0 460.559 4.936 40 30 JJEBRN CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1CC ZINC000014085397 555683895 /nfs/dbraw/zinc/68/38/95/555683895.db2.gz KHMRVMZEEKXEKG-UHFFFAOYSA-N 0 0 467.620 4.906 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000020195835 555695626 /nfs/dbraw/zinc/69/56/26/555695626.db2.gz NWAVFBUIKZMWAP-JVWAILMASA-N 0 0 465.506 4.713 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000014133383 555701585 /nfs/dbraw/zinc/70/15/85/555701585.db2.gz GKORVPAKHAMEBE-UHFFFAOYSA-N 0 0 452.580 4.653 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 ZINC000010433887 555708318 /nfs/dbraw/zinc/70/83/18/555708318.db2.gz QPQFANDEQHVULT-UHFFFAOYSA-N 0 0 454.523 4.609 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2C)cc1 ZINC000020236450 555729983 /nfs/dbraw/zinc/72/99/83/555729983.db2.gz RIFLXYYFRANFPN-UHFFFAOYSA-N 0 0 467.978 4.857 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C1=O)CCCC2 ZINC000012017524 555885210 /nfs/dbraw/zinc/88/52/10/555885210.db2.gz PEKOAXRGSBGSSR-ACRUOGEOSA-N 0 0 479.945 4.796 40 30 JJEBRN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1 ZINC000015279361 555893152 /nfs/dbraw/zinc/89/31/52/555893152.db2.gz ZFWVWYVTWGMWKD-UHFFFAOYSA-N 0 0 459.984 4.676 40 30 JJEBRN CCOc1cc(Br)cc(C=Nc2ccc(NC(=S)NC(=O)CC)cc2)c1O ZINC000022529286 555931254 /nfs/dbraw/zinc/93/12/54/555931254.db2.gz VXGXSGLHXLYPIP-SRZZPIQSSA-N 0 0 450.358 4.527 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000022706369 555943391 /nfs/dbraw/zinc/94/33/91/555943391.db2.gz VNAZJTJGDYOIIF-VFNWGFHPSA-N 0 0 470.451 4.730 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000022742824 555949931 /nfs/dbraw/zinc/94/99/31/555949931.db2.gz VKXHETXZBFOMEE-VBKZILBWSA-N 0 0 485.422 4.629 40 30 JJEBRN N#CCSc1ccccc1NC(=O)COC(=O)CC12C[C@H]3C[C@H](CC(Br)(C3)C1)C2 ZINC000012533653 556005524 /nfs/dbraw/zinc/00/55/24/556005524.db2.gz DAIIHOHOKASZPU-MBWAJUJLSA-N 0 0 477.424 4.908 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C1/C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1)CCCC3 ZINC000012558452 556047977 /nfs/dbraw/zinc/04/79/77/556047977.db2.gz UVYUUYQUOJVPKP-UTDXIZSJSA-N 0 0 453.567 4.916 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(C)n(-c3ccc(C)cc3)c2C)c([N+](=O)[O-])c1 ZINC000012561853 556055382 /nfs/dbraw/zinc/05/53/82/556055382.db2.gz OWVSFYQQOPEGPA-PCLIKHOPSA-N 0 0 483.594 4.787 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@H]3c3ccco3)c2c1 ZINC000015920318 556067831 /nfs/dbraw/zinc/06/78/31/556067831.db2.gz GLBYJUISTDISDI-CJVCNUQRSA-N 0 0 468.509 4.990 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccco2)cc1 ZINC000015920452 556069197 /nfs/dbraw/zinc/06/91/97/556069197.db2.gz HVHJCYGWHUAXLT-DEOSSOPVSA-N 0 0 472.497 4.599 40 30 JJEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 ZINC000026120661 556249088 /nfs/dbraw/zinc/24/90/88/556249088.db2.gz RCMIBZOTJNCBLA-UHFFFAOYSA-N 0 0 460.621 4.790 40 30 JJEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000018091024 556286270 /nfs/dbraw/zinc/28/62/70/556286270.db2.gz PIXPFKXCPTVOAH-FQFCRJGYSA-N 0 0 457.327 4.675 40 30 JJEBRN Cc1cc(C)cc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000027842861 556309128 /nfs/dbraw/zinc/30/91/28/556309128.db2.gz SELIIEMHOZNCSB-LJQANCHMSA-N 0 0 492.391 4.840 40 30 JJEBRN CC1=C(C(=O)OC(C)(C)C)C(c2ccc(N(C)CCC#N)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 ZINC000019594051 556356075 /nfs/dbraw/zinc/35/60/75/556356075.db2.gz AJNZODOJKQJORE-UHFFFAOYSA-N 0 0 467.610 4.955 40 30 JJEBRN C=CCOc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 ZINC000059566447 569606895 /nfs/dbraw/zinc/60/68/95/569606895.db2.gz SWGKGWYSWFWHCB-ONNMZWHZSA-N 0 0 470.529 4.927 40 30 JJEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cccc(Cl)c2Cl)NC1=O ZINC000059566663 569606909 /nfs/dbraw/zinc/60/69/09/569606909.db2.gz PLILLQSDPGGAOG-CHHVJCJISA-N 0 0 454.291 4.810 40 30 JJEBRN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OC(=O)c1ccccc1F ZINC000059597025 569607234 /nfs/dbraw/zinc/60/72/34/569607234.db2.gz JDELGUFENHNVFS-UHFFFAOYSA-N 0 0 477.455 4.847 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033803291 569635440 /nfs/dbraw/zinc/63/54/40/569635440.db2.gz DHAPKTJLICXRMS-LJQANCHMSA-N 0 0 493.633 4.620 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033803837 569635488 /nfs/dbraw/zinc/63/54/88/569635488.db2.gz VWLUKGSTPTXSOM-SFHVURJKSA-N 0 0 493.633 4.565 40 30 JJEBRN O=[N+]([O-])c1cccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(F)cc3)o2)c1 ZINC000033908190 569637383 /nfs/dbraw/zinc/63/73/83/569637383.db2.gz RYORQYLWKMKTHR-KSEXSDGBSA-N 0 0 460.385 4.510 40 30 JJEBRN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1C ZINC000034799418 569661102 /nfs/dbraw/zinc/66/11/02/569661102.db2.gz IYWQSRZROMIZHI-CFRMEGHHSA-N 0 0 463.450 4.583 40 30 JJEBRN Clc1ccc(CN2CCN(/N=C/C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)CC2)cc1 ZINC000034871644 569668473 /nfs/dbraw/zinc/66/84/73/569668473.db2.gz JCEJJDVMVUYGNC-NEYSBOPRSA-N 0 0 477.052 4.907 40 30 JJEBRN Cc1ccccc1-n1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C ZINC000035104319 569674919 /nfs/dbraw/zinc/67/49/19/569674919.db2.gz YXVOUFJELQRYGJ-ARUPEQQRSA-N 0 0 471.409 4.633 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000035147253 569675874 /nfs/dbraw/zinc/67/58/74/569675874.db2.gz MJFSKFAULFZXSU-FZTGKGDASA-N 0 0 485.536 4.630 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147218 569675933 /nfs/dbraw/zinc/67/59/33/569675933.db2.gz OLDQIHSANGXHSK-IKJSTBCHSA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000035147521 569676206 /nfs/dbraw/zinc/67/62/06/569676206.db2.gz YOQCHUXYTASYBE-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035163999 569676372 /nfs/dbraw/zinc/67/63/72/569676372.db2.gz BBXCQOGWSKYGRT-AREMUKBSSA-N 0 0 498.535 4.712 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3OC)c2c1 ZINC000035164265 569676610 /nfs/dbraw/zinc/67/66/10/569676610.db2.gz AZYYBBMSYXQJDO-MUUNZHRXSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035165150 569676876 /nfs/dbraw/zinc/67/68/76/569676876.db2.gz DBVNIVXNAVJSPX-RUZDIDTESA-N 0 0 486.499 4.842 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035165153 569676981 /nfs/dbraw/zinc/67/69/81/569676981.db2.gz DBVNIVXNAVJSPX-VWLOTQADSA-N 0 0 486.499 4.842 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc1OC ZINC000083260581 569708251 /nfs/dbraw/zinc/70/82/51/569708251.db2.gz ZXUNURGKGQBNLN-MHWRWJLKSA-N 0 0 490.293 4.855 40 30 JJEBRN COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC ZINC000083313402 569708579 /nfs/dbraw/zinc/70/85/79/569708579.db2.gz KILQXNGBVXFVFT-ZDLGFXPLSA-N 0 0 461.381 4.843 40 30 JJEBRN CC(C)c1nc(C(C#N)(C#N)CC(=O)c2cc3ccccc3oc2=O)c(C#N)c2c1CCCC2 ZINC000095117601 569721989 /nfs/dbraw/zinc/72/19/89/569721989.db2.gz QGEJKKJNBDHOTE-UHFFFAOYSA-N 0 0 450.498 4.620 40 30 JJEBRN O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO ZINC000098023187 569749789 /nfs/dbraw/zinc/74/97/89/569749789.db2.gz VLIUIBXPEDFJRF-UHFFFAOYSA-N 0 0 467.957 4.786 40 30 in-man JJEBRN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1/C=N/c1ncc(Br)cc1Br ZINC000100312042 569757289 /nfs/dbraw/zinc/75/72/89/569757289.db2.gz TYEFEACFCXDLRE-PGGKNCGUSA-N 0 0 485.139 4.632 40 30 JJEBRN COc1ccc(/N=C/c2ccc(Sc3nc4ccccc4c(=O)n3C)c([N+](=O)[O-])c2)c(OC)c1 ZINC000100332874 569757567 /nfs/dbraw/zinc/75/75/67/569757567.db2.gz IRPPUKRYMQNKTL-AFUMVMLFSA-N 0 0 476.514 4.761 40 30 JJEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(F)cc1 ZINC000100992099 569778745 /nfs/dbraw/zinc/77/87/45/569778745.db2.gz QCULWFUIOKFHHZ-OCLJWFPGSA-N 0 0 462.344 4.735 40 30 JJEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)cc1 ZINC000036628703 569779163 /nfs/dbraw/zinc/77/91/63/569779163.db2.gz BDFKPQWBIQBVRV-RUDMXATFSA-N 0 0 483.355 4.994 40 30 JJEBRN COc1cc(C(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc(OC)c1OC ZINC000101014628 569779218 /nfs/dbraw/zinc/77/92/18/569779218.db2.gz IYOYTUUKLPKLDE-QQTULTPQSA-N 0 0 454.470 4.998 40 30 JJEBRN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C(C)(C)C)cc4)nc3C#N)CC2)c1 ZINC000036629216 569779384 /nfs/dbraw/zinc/77/93/84/569779384.db2.gz WTFKCAAVXQRYOV-JLHYYAGUSA-N 0 0 470.573 4.985 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000101315841 569792674 /nfs/dbraw/zinc/79/26/74/569792674.db2.gz JUWOWYSUFUQSMM-JFOZHCFESA-N 0 0 461.436 4.565 40 30 JJEBRN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000101462335 569798506 /nfs/dbraw/zinc/79/85/06/569798506.db2.gz DGTUCYMEDZMPKR-UHFFFAOYSA-N 0 0 473.577 4.811 40 30 JJEBRN COc1ccc(/N=C2\S/C(=C\C(=O)Nc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000101687039 569802863 /nfs/dbraw/zinc/80/28/63/569802863.db2.gz DYWYJAQEISQIKM-ZOBKUTJXSA-N 0 0 459.527 4.994 40 30 JJEBRN COc1ccc(N=C2C=C(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000102629426 569814682 /nfs/dbraw/zinc/81/46/82/569814682.db2.gz LRXYLCKMGDMUFA-NFFVHWSESA-N 0 0 460.555 4.991 40 30 JJEBRN Cc1ccc(S(=O)(=O)Nc2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000102949430 569829829 /nfs/dbraw/zinc/82/98/29/569829829.db2.gz XMEJLTYNDVNNBB-KJGNISGQSA-N 0 0 494.558 4.600 40 30 JJEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@H]23)cc1 ZINC000104080848 569840539 /nfs/dbraw/zinc/84/05/39/569840539.db2.gz GQANNSRDVYFSQT-NEWJYFPISA-N 0 0 478.632 4.752 40 30 JJEBRN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000104142398 569841889 /nfs/dbraw/zinc/84/18/89/569841889.db2.gz VVYUJLXWUNBXHB-QYQHSDTDSA-N 0 0 458.543 4.527 40 30 JJEBRN O/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\O)c1ccncc1)c1ccncc1 ZINC000104241363 569843807 /nfs/dbraw/zinc/84/38/07/569843807.db2.gz JOYZNYDIRJRQAE-YAGSLNJISA-N 0 0 467.316 4.569 40 30 JJEBRN O/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/O)c1ccncc1)c1ccncc1 ZINC000104241366 569843854 /nfs/dbraw/zinc/84/38/54/569843854.db2.gz JOYZNYDIRJRQAE-LZUTUTKMSA-N 0 0 467.316 4.569 40 30 JJEBRN Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000106755926 569855559 /nfs/dbraw/zinc/85/55/59/569855559.db2.gz PIHMXSZUHOKQCM-MYYYXRDXSA-N 0 0 498.608 4.919 40 30 JJEBRN O=C(COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1Cl)Nc1ccccc1F ZINC000107706970 569857078 /nfs/dbraw/zinc/85/70/78/569857078.db2.gz JUJCRIAMQICHCC-MXAYSNPKSA-N 0 0 456.930 4.817 40 30 JJEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000107885621 569857823 /nfs/dbraw/zinc/85/78/23/569857823.db2.gz HLATYKSITVLQEP-UFFVCSGVSA-N 0 0 471.218 4.609 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000108059620 569858447 /nfs/dbraw/zinc/85/84/47/569858447.db2.gz GTFMKZQOEJQFOD-OAHLLOKOSA-N 0 0 487.988 4.787 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000108083388 569858510 /nfs/dbraw/zinc/85/85/10/569858510.db2.gz FWNPFMGUHLMMGW-RTBURBONSA-N 0 0 458.628 4.537 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000109015955 569860321 /nfs/dbraw/zinc/86/03/21/569860321.db2.gz YWXIDFIYRMZYRJ-GOSISDBHSA-N 0 0 493.633 4.818 40 30 JJEBRN CC(NN=C1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)=C1C(=O)C=C(C)OC1=O ZINC000118916382 569863153 /nfs/dbraw/zinc/86/31/53/569863153.db2.gz DMNRTWGZPCGAPI-QVROLEFPSA-N 0 0 452.595 4.559 40 30 JJEBRN CC(=O)N[C@H](C)CCC(=O)C(C)=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918607 569863463 /nfs/dbraw/zinc/86/34/63/569863463.db2.gz VBLIDSOPUZSKNA-OGLGYCHOSA-N 0 0 455.639 4.680 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918897 569863477 /nfs/dbraw/zinc/86/34/77/569863477.db2.gz FOAOFOHWDMBDQV-SWTPCDENSA-N 0 0 492.660 4.913 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(O)c1 ZINC000170264001 569872760 /nfs/dbraw/zinc/87/27/60/569872760.db2.gz KKKMJULYAXFYJB-FQEVSTJZSA-N 0 0 474.351 4.548 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O ZINC000214642916 569876834 /nfs/dbraw/zinc/87/68/34/569876834.db2.gz RKVRRRYBIDDDDA-LDADJPATSA-N 0 0 473.348 4.689 40 30 JJEBRN Cc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)s1 ZINC000222391575 569884031 /nfs/dbraw/zinc/88/40/31/569884031.db2.gz ZDUZBXYOAWGGAR-SRGWNRLKSA-N 0 0 453.560 4.733 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000222572819 569886021 /nfs/dbraw/zinc/88/60/21/569886021.db2.gz AIXDCJGSAWNBJL-UHFFFAOYSA-N 0 0 488.660 4.521 40 30 JJEBRN N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1 ZINC000222895651 569893807 /nfs/dbraw/zinc/89/38/07/569893807.db2.gz AGRPYYUATCNLNJ-UHFFFAOYSA-N 0 0 485.609 4.955 40 30 JJEBRN C=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000223242204 569904729 /nfs/dbraw/zinc/90/47/29/569904729.db2.gz JFANIUSLVIZAIA-PGMHBOJBSA-N 0 0 464.543 4.740 40 30 JJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000223392450 569909720 /nfs/dbraw/zinc/90/97/20/569909720.db2.gz KKEKDJGLLUACQR-HHHXNRCGSA-N 0 0 493.003 4.972 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 ZINC000223794941 569923617 /nfs/dbraw/zinc/92/36/17/569923617.db2.gz KPXAOFLAHSEBBH-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc(COC)c2)S1(=O)=O ZINC000224572973 569949042 /nfs/dbraw/zinc/94/90/42/569949042.db2.gz LLUJLLBNIVYGAI-UHFFFAOYSA-N 0 0 460.555 4.567 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(CC)cc2)S1(=O)=O ZINC000224572588 569949047 /nfs/dbraw/zinc/94/90/47/569949047.db2.gz SPFUDIYZABIMLA-UHFFFAOYSA-N 0 0 488.609 4.539 40 30 JJEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC(C)C ZINC000408593566 569965050 /nfs/dbraw/zinc/96/50/50/569965050.db2.gz BPHDWAXECPCHSW-FSJBWODESA-N 0 0 464.303 4.899 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1O ZINC000408599915 569968301 /nfs/dbraw/zinc/96/83/01/569968301.db2.gz OGGRJFLAEWLHFZ-UHFFFAOYSA-N 0 0 463.588 4.999 40 30 JJEBRN CN(/N=C/c1ccc(-c2ccc(F)cc2F)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408600803 569968789 /nfs/dbraw/zinc/96/87/89/569968789.db2.gz GGOOTVUEWPLFSW-OGLMXYFKSA-N 0 0 481.551 4.861 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 ZINC000408606526 569971285 /nfs/dbraw/zinc/97/12/85/569971285.db2.gz KOTUWJBEXIDSPS-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000408618362 569976731 /nfs/dbraw/zinc/97/67/31/569976731.db2.gz JZRIYVFWRYCWKA-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 ZINC000408619107 569977120 /nfs/dbraw/zinc/97/71/20/569977120.db2.gz MBADZHQBFOQAJY-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408625523 569980178 /nfs/dbraw/zinc/98/01/78/569980178.db2.gz VLFHYWLOCGTBEV-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 ZINC000408626103 569980498 /nfs/dbraw/zinc/98/04/98/569980498.db2.gz LWSLBKXGWRZTNR-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 ZINC000225784919 570021611 /nfs/dbraw/zinc/02/16/11/570021611.db2.gz UXRPOYMVTYRBTM-UHFFFAOYSA-N 0 0 469.975 4.632 40 30 JJEBRN N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 ZINC000225798874 570022240 /nfs/dbraw/zinc/02/22/40/570022240.db2.gz UWMHREPSYWJZIW-UHFFFAOYSA-N 0 0 469.975 4.632 40 30 JJEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702509 570022569 /nfs/dbraw/zinc/02/25/69/570022569.db2.gz GCPYCJIBIJYHDL-JOCHJYFZSA-N 0 0 473.953 4.751 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702673 570022716 /nfs/dbraw/zinc/02/27/16/570022716.db2.gz ODVFZJMKYRGPHC-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 ZINC000408720645 570026497 /nfs/dbraw/zinc/02/64/97/570026497.db2.gz AYJKUOMIBAXIKP-BKUYFWCQSA-N 0 0 493.497 4.932 40 30 JJEBRN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)c1 ZINC000225935885 570028438 /nfs/dbraw/zinc/02/84/38/570028438.db2.gz MRIYFFPBKWXLHY-UHFFFAOYSA-N 0 0 473.598 4.688 40 30 JJEBRN COc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731389 570029222 /nfs/dbraw/zinc/02/92/22/570029222.db2.gz MBLAYTNQBRXZAI-JOCHJYFZSA-N 0 0 455.536 4.751 40 30 JJEBRN N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000226002766 570031988 /nfs/dbraw/zinc/03/19/88/570031988.db2.gz OLJFQCMAHLPVOO-UHFFFAOYSA-N 0 0 479.989 4.725 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)cc3)S2)cc1 ZINC000408743644 570032961 /nfs/dbraw/zinc/03/29/61/570032961.db2.gz WLKXEWAPCRWDSS-WJDWOHSUSA-N 0 0 450.301 4.582 40 30 JJEBRN CSc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 ZINC000408748286 570033235 /nfs/dbraw/zinc/03/32/35/570033235.db2.gz BJODTZZCHFMCTI-OQLLNIDSSA-N 0 0 452.342 4.905 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000226032773 570033517 /nfs/dbraw/zinc/03/35/17/570033517.db2.gz PYKXAOZGTAINIR-UHFFFAOYSA-N 0 0 488.396 4.737 40 30 JJEBRN CSc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 ZINC000408749764 570033705 /nfs/dbraw/zinc/03/37/05/570033705.db2.gz TWAGSLSKJXORSN-XNTDXEJSSA-N 0 0 452.342 4.905 40 30 JJEBRN C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3s2)c1C#N ZINC000408750153 570033890 /nfs/dbraw/zinc/03/38/90/570033890.db2.gz KXQNOLAVCZWCRM-DLBZAZTESA-N 0 0 495.630 4.572 40 30 JJEBRN C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)c1C#N ZINC000408750923 570034173 /nfs/dbraw/zinc/03/41/73/570034173.db2.gz UBVMPZWTXIEXPN-UHFFFAOYSA-N 0 0 489.582 4.693 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000226064810 570035307 /nfs/dbraw/zinc/03/53/07/570035307.db2.gz VCZRNAYDFOZLDD-UHFFFAOYSA-N 0 0 488.396 4.889 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2cccc(Cl)c2)cc1 ZINC000226067795 570035477 /nfs/dbraw/zinc/03/54/77/570035477.db2.gz VSZPAANXLITAFE-UHFFFAOYSA-N 0 0 467.978 4.544 40 30 JJEBRN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)c(C)c1 ZINC000226068888 570035479 /nfs/dbraw/zinc/03/54/79/570035479.db2.gz FTEUYUGERGAZGZ-UHFFFAOYSA-N 0 0 461.587 4.508 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000408758851 570036323 /nfs/dbraw/zinc/03/63/23/570036323.db2.gz SLRBPXVHFLWTCL-BKUYFWCQSA-N 0 0 495.538 4.563 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)c([N+](=O)[O-])c1 ZINC000408759546 570036438 /nfs/dbraw/zinc/03/64/38/570036438.db2.gz GUQGNGXDIQPUQK-BUVRLJJBSA-N 0 0 492.469 4.870 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC ZINC000408761785 570037025 /nfs/dbraw/zinc/03/70/25/570037025.db2.gz HONDWKQEECBOEB-JCMHNJIXSA-N 0 0 480.586 4.820 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4[N+](=O)[O-])cc3)S2)cc1 ZINC000408762524 570037116 /nfs/dbraw/zinc/03/71/16/570037116.db2.gz ORAJEYYANRRKSW-STZFKDTASA-N 0 0 475.482 4.714 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)=O ZINC000408763213 570037334 /nfs/dbraw/zinc/03/73/34/570037334.db2.gz IGGWJZTXVVMBQU-YVLHZVERSA-N 0 0 461.337 4.583 40 30 JJEBRN CCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 ZINC000408774931 570039910 /nfs/dbraw/zinc/03/99/10/570039910.db2.gz DOMYKQKPEHHGIZ-LPYMAVHISA-N 0 0 463.353 4.670 40 30 JJEBRN COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(Br)cc3C)NC2=O)c2ccccc21 ZINC000408778395 570040830 /nfs/dbraw/zinc/04/08/30/570040830.db2.gz FNFGXCWKRBAPQD-GRSHGNNSSA-N 0 0 484.375 4.777 40 30 JJEBRN CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC#N ZINC000408785202 570042895 /nfs/dbraw/zinc/04/28/95/570042895.db2.gz ZRPXQNHSTLKSKS-ZRELAVNMSA-N 0 0 488.407 4.912 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC#N)c(Cl)c1 ZINC000408795106 570044313 /nfs/dbraw/zinc/04/43/13/570044313.db2.gz KZACCBXGIUIPPH-SFHVURJKSA-N 0 0 455.297 4.637 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000408797868 570044620 /nfs/dbraw/zinc/04/46/20/570044620.db2.gz SWLJETKLWTUGGB-DEOSSOPVSA-N 0 0 454.526 4.844 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc1OC ZINC000408811026 570049050 /nfs/dbraw/zinc/04/90/50/570049050.db2.gz KTXOQMSLKKOYAA-PDGQHHTCSA-N 0 0 457.349 4.670 40 30 JJEBRN C#CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OCC ZINC000408841131 570053719 /nfs/dbraw/zinc/05/37/19/570053719.db2.gz FRYFPCYFELVCCK-JOCHJYFZSA-N 0 0 477.944 4.882 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)cc1OC ZINC000408848545 570055084 /nfs/dbraw/zinc/05/50/84/570055084.db2.gz XDDGEACQNCIWBD-HXUWFJFHSA-N 0 0 484.346 4.598 40 30 JJEBRN O=C(NCc1ccco1)c1c2c(sc1/N=C\c1cc3c(cc1[N+](=O)[O-])OCO3)CCCC2 ZINC000408848184 570055113 /nfs/dbraw/zinc/05/51/13/570055113.db2.gz QEPRWIFXRDQPTA-VROXFSQNSA-N 0 0 453.476 4.537 40 30 JJEBRN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)=O ZINC000408852266 570055731 /nfs/dbraw/zinc/05/57/31/570055731.db2.gz RGHDOGOGTCZEAB-ZMFRSBBQSA-N 0 0 452.532 4.834 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1cccc(F)c1 ZINC000245231289 570056740 /nfs/dbraw/zinc/05/67/40/570056740.db2.gz AXNLABOGSQCXJJ-ZRBLBEILSA-N 0 0 460.343 4.987 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1O ZINC000408869894 570059187 /nfs/dbraw/zinc/05/91/87/570059187.db2.gz SNLPYYGHQABCCT-YVLHZVERSA-N 0 0 463.353 4.762 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OCC ZINC000408875971 570061222 /nfs/dbraw/zinc/06/12/22/570061222.db2.gz MUOXRPGUVVZSTJ-NDENLUEZSA-N 0 0 474.966 4.881 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000408879433 570062409 /nfs/dbraw/zinc/06/24/09/570062409.db2.gz DKSNMXLRIWQOFX-ZMOGYAJESA-N 0 0 463.342 4.833 40 30 JJEBRN O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 ZINC000408880726 570062849 /nfs/dbraw/zinc/06/28/49/570062849.db2.gz INKRZQLHMHJCST-YDZHTSKRSA-N 0 0 479.783 4.994 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OC(=O)c1ccccc1 ZINC000408888886 570065208 /nfs/dbraw/zinc/06/52/08/570065208.db2.gz CJDAGROVYQFJSU-WYMPLXKRSA-N 0 0 485.294 4.816 40 30 JJEBRN COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408890202 570065416 /nfs/dbraw/zinc/06/54/16/570065416.db2.gz PPBVSPLRJMLMAM-JCMHNJIXSA-N 0 0 494.594 4.971 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)S2)cc1 ZINC000408892432 570066087 /nfs/dbraw/zinc/06/60/87/570066087.db2.gz BIHGMZRQSNCHDL-HAHDFKILSA-N 0 0 490.537 4.823 40 30 JJEBRN COCCCN1C2=C(C(=O)CCC2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CCCC2=O ZINC000408899337 570067961 /nfs/dbraw/zinc/06/79/61/570067961.db2.gz TXIPLPXKQPWJSP-UHFFFAOYSA-N 0 0 453.579 4.932 40 30 JJEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1I ZINC000408901420 570068726 /nfs/dbraw/zinc/06/87/26/570068726.db2.gz FCCYLXWXBZQKPO-SFQUDFHCSA-N 0 0 477.348 4.709 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408901947 570068925 /nfs/dbraw/zinc/06/89/25/570068925.db2.gz JGHVGSZXPXTRLA-WOJGMQOQSA-N 0 0 460.374 4.876 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C(=O)NC1=S ZINC000408903154 570069728 /nfs/dbraw/zinc/06/97/28/570069728.db2.gz QBSVUINANMZJMR-CXUHLZMHSA-N 0 0 461.370 4.694 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O ZINC000408906462 570070814 /nfs/dbraw/zinc/07/08/14/570070814.db2.gz BQLMCQGGVLDLIX-ZQUZUHTASA-N 0 0 487.581 4.754 40 30 JJEBRN C#CCOc1c(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000408909770 570071990 /nfs/dbraw/zinc/07/19/90/570071990.db2.gz IKRVKKYCZIGMCW-GRSHGNNSSA-N 0 0 453.090 4.578 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(N)=O ZINC000408909959 570072167 /nfs/dbraw/zinc/07/21/67/570072167.db2.gz FTPBUQYNPAVZHP-LKDLRLLFSA-N 0 0 467.591 4.518 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000408914139 570074399 /nfs/dbraw/zinc/07/43/99/570074399.db2.gz VQDIBQWEHQHXGW-VRRFQRLMSA-N 0 0 487.581 4.925 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408914498 570074700 /nfs/dbraw/zinc/07/47/00/570074700.db2.gz VBUSGMUXJDBYJI-KIZKDISCSA-N 0 0 457.555 4.976 40 30 JJEBRN CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O ZINC000408920122 570076757 /nfs/dbraw/zinc/07/67/57/570076757.db2.gz HIWFVKNEKBYBSM-UHFFFAOYSA-N 0 0 460.368 4.987 40 30 JJEBRN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC ZINC000408919948 570076798 /nfs/dbraw/zinc/07/67/98/570076798.db2.gz FREKIDVRMMPBJF-UHFFFAOYSA-N 0 0 484.390 4.903 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Cl)cc1OC ZINC000408930031 570079609 /nfs/dbraw/zinc/07/96/09/570079609.db2.gz RCLNPVIRLGKUTL-TWDJDDHFSA-N 0 0 488.009 4.818 40 30 JJEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)N1CC ZINC000408931295 570080030 /nfs/dbraw/zinc/08/00/30/570080030.db2.gz JQFPRNJGAQRPMZ-SGFRRPFJSA-N 0 0 461.946 4.809 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 ZINC000408932433 570080440 /nfs/dbraw/zinc/08/04/40/570080440.db2.gz XALNMOTUXAKYBU-WMOWQXFYSA-N 0 0 478.530 4.645 40 30 JJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(C)cc1 ZINC000408934540 570081061 /nfs/dbraw/zinc/08/10/61/570081061.db2.gz BFCWZEROQYSQIK-LZYBPNLTSA-N 0 0 463.271 4.503 40 30 JJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(Cl)c1 ZINC000408946613 570083641 /nfs/dbraw/zinc/08/36/41/570083641.db2.gz YYLSWSWZKDSWCG-VIZOYTHASA-N 0 0 483.689 4.848 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OC)cc3Br)S2)cc1 ZINC000408949310 570083901 /nfs/dbraw/zinc/08/39/01/570083901.db2.gz AUMTWTOPKPFGAR-VCHYOVAHSA-N 0 0 463.353 4.757 40 30 JJEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)c1 ZINC000408951849 570084243 /nfs/dbraw/zinc/08/42/43/570084243.db2.gz KHQCEZYQJRAJNM-GHXNOFRVSA-N 0 0 489.132 4.847 40 30 JJEBRN COC(=O)c1cc(/N=C/c2cc(Br)c(I)o2)ccc1Cl ZINC000408954270 570084604 /nfs/dbraw/zinc/08/46/04/570084604.db2.gz SFNHRSKQEOOOFT-UBKPWBPPSA-N 0 0 468.472 4.837 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408961018 570085853 /nfs/dbraw/zinc/08/58/53/570085853.db2.gz LAKSGVRVNWSWBF-LDADJPATSA-N 0 0 457.349 4.670 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c(C)c1 ZINC000408961136 570086035 /nfs/dbraw/zinc/08/60/35/570086035.db2.gz AKMKFONQJSKOSO-SXGWCWSVSA-N 0 0 450.301 4.505 40 30 JJEBRN Cc1cc(C)cc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)c1 ZINC000408963030 570086655 /nfs/dbraw/zinc/08/66/55/570086655.db2.gz LPGMYSCVAGCGJL-RSLFAZBZSA-N 0 0 464.328 4.847 40 30 JJEBRN Cc1cccc(C)c1N=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C ZINC000408965198 570087227 /nfs/dbraw/zinc/08/72/27/570087227.db2.gz UNECKJAIDDUJNV-NOPVENIWSA-N 0 0 464.328 4.847 40 30 JJEBRN COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc(OC)c1OC ZINC000408973641 570089200 /nfs/dbraw/zinc/08/92/00/570089200.db2.gz NFKPNNYZMFUKAK-CNXRAYQQSA-N 0 0 473.573 4.788 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(Br)cc3)cc2)cc1 ZINC000408977991 570090375 /nfs/dbraw/zinc/09/03/75/570090375.db2.gz XMPOVKSZSNUYLX-STZFKDTASA-N 0 0 498.354 4.870 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC ZINC000408993626 570094860 /nfs/dbraw/zinc/09/48/60/570094860.db2.gz WVANZKKQHYFKLC-UNOMPAQXSA-N 0 0 460.939 4.572 40 30 JJEBRN CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCC#N ZINC000408993654 570094882 /nfs/dbraw/zinc/09/48/82/570094882.db2.gz WYQMCXNQKVHWPC-UHFFFAOYSA-N 0 0 483.549 4.736 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409008581 570098733 /nfs/dbraw/zinc/09/87/33/570098733.db2.gz YFZRFZIMFQFKLW-QFEZKATASA-N 0 0 493.476 4.674 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000409010392 570099350 /nfs/dbraw/zinc/09/93/50/570099350.db2.gz KGYJNTRDJRFQBD-WJDWOHSUSA-N 0 0 478.140 4.874 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC ZINC000409019100 570102458 /nfs/dbraw/zinc/10/24/58/570102458.db2.gz YHQIJWHZQQYJLU-PDGQHHTCSA-N 0 0 469.921 4.799 40 30 JJEBRN COc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409033605 570106146 /nfs/dbraw/zinc/10/61/46/570106146.db2.gz FRUZUUSSMAOCLM-IPBDZQFASA-N 0 0 475.984 4.934 40 30 JJEBRN COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000409034063 570106304 /nfs/dbraw/zinc/10/63/04/570106304.db2.gz GZEDSZUCNXMQSV-UHFFFAOYSA-N 0 0 460.368 4.605 40 30 JJEBRN CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCC#N)c(Br)c1 ZINC000409036781 570106716 /nfs/dbraw/zinc/10/67/16/570106716.db2.gz BLIXSNNXGZNLFC-UXBLZVDNSA-N 0 0 486.194 4.853 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O ZINC000409039853 570107193 /nfs/dbraw/zinc/10/71/93/570107193.db2.gz DWKPICPHEOLCON-XDHOZWIPSA-N 0 0 458.333 4.706 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O ZINC000409049196 570109502 /nfs/dbraw/zinc/10/95/02/570109502.db2.gz YEAKXMOMWWIUAR-UHFFFAOYSA-N 0 0 481.184 4.960 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O ZINC000409050971 570109949 /nfs/dbraw/zinc/10/99/49/570109949.db2.gz FPQLNGOCCDOSPL-YBEGLDIGSA-N 0 0 494.352 4.569 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OCC ZINC000409051758 570110070 /nfs/dbraw/zinc/11/00/70/570110070.db2.gz DXSWAGUCNIROEM-GDNBJRDFSA-N 0 0 473.332 4.699 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2c(OC)ccc3ccc(OC)cc32)C1=O ZINC000409053069 570110629 /nfs/dbraw/zinc/11/06/29/570110629.db2.gz WYXQAPQSNJANNP-JCMHNJIXSA-N 0 0 489.549 4.719 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O ZINC000409054619 570111166 /nfs/dbraw/zinc/11/11/66/570111166.db2.gz ULXQQHMHKVTDJS-ODLFYWEKSA-N 0 0 487.961 4.527 40 30 JJEBRN COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC(=O)c1ccco1 ZINC000409055295 570111490 /nfs/dbraw/zinc/11/14/90/570111490.db2.gz DRPIUWFUENWETC-FSJBWODESA-N 0 0 464.459 4.985 40 30 JJEBRN O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Cl)c1)C1=C(CCCC1=O)N2 ZINC000409067162 570116927 /nfs/dbraw/zinc/11/69/27/570116927.db2.gz OATPLTCANBXOFB-UHFFFAOYSA-N 0 0 483.973 4.809 40 30 JJEBRN COc1cc(C=NNc2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409067532 570117025 /nfs/dbraw/zinc/11/70/25/570117025.db2.gz YSGGSOQSTKUKFY-CFRMEGHHSA-N 0 0 477.502 4.677 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C1=O ZINC000409070015 570118002 /nfs/dbraw/zinc/11/80/02/570118002.db2.gz MPZYBFHSZADRPF-LICLKQGHSA-N 0 0 464.328 4.921 40 30 JJEBRN O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccc(Cl)cc3)c1)C1=C(CCCC1=O)N2 ZINC000409073046 570118964 /nfs/dbraw/zinc/11/89/64/570118964.db2.gz UQFZPPOTLWOMDN-UHFFFAOYSA-N 0 0 483.973 4.809 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N ZINC000409074762 570119609 /nfs/dbraw/zinc/11/96/09/570119609.db2.gz RHVALNAULVLOPU-BRJLIKDPSA-N 0 0 482.294 4.658 40 30 JJEBRN O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000409076350 570120144 /nfs/dbraw/zinc/12/01/44/570120144.db2.gz AXKSLBIISYZFDY-DICXZTSXSA-N 0 0 494.573 4.645 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC ZINC000409076607 570120219 /nfs/dbraw/zinc/12/02/19/570120219.db2.gz BBDYIMKLWGKORX-RQNDZEIBSA-N 0 0 484.437 4.793 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)S1 ZINC000409077139 570120328 /nfs/dbraw/zinc/12/03/28/570120328.db2.gz CPUMEGQMNHHLFX-JCMHNJIXSA-N 0 0 495.597 4.930 40 30 JJEBRN Cc1nc([NH+]=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 ZINC000257241581 570120618 /nfs/dbraw/zinc/12/06/18/570120618.db2.gz HYPNASGOPBJPQC-FQEVSTJZSA-N 0 0 480.638 4.508 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)S1 ZINC000409080638 570121586 /nfs/dbraw/zinc/12/15/86/570121586.db2.gz MAVURBOCAWCVLP-QNGOZBTKSA-N 0 0 465.571 4.922 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000409081939 570121820 /nfs/dbraw/zinc/12/18/20/570121820.db2.gz QYTBEKJXSDJTOJ-DJKKODMXSA-N 0 0 476.199 4.880 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br ZINC000409083821 570122277 /nfs/dbraw/zinc/12/22/77/570122277.db2.gz VTVKHYNAGHIHOZ-ZROIWOOFSA-N 0 0 461.109 4.568 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409084581 570122722 /nfs/dbraw/zinc/12/27/22/570122722.db2.gz MIFPFDABIPGFHA-UDWIEESQSA-N 0 0 456.951 4.763 40 30 JJEBRN CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409085919 570123135 /nfs/dbraw/zinc/12/31/35/570123135.db2.gz TZCBEYAATUVWMY-DMDNQVQLSA-N 0 0 474.966 4.914 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1Cl ZINC000409087249 570123528 /nfs/dbraw/zinc/12/35/28/570123528.db2.gz XXDWPYBQHNEGGP-UDWIEESQSA-N 0 0 456.951 4.763 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409087757 570123665 /nfs/dbraw/zinc/12/36/65/570123665.db2.gz ZNOUPHRKYKPZJE-FYJGNVAPSA-N 0 0 454.523 4.638 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1 ZINC000409090179 570124576 /nfs/dbraw/zinc/12/45/76/570124576.db2.gz LZPITDRZYZFJJI-HKWRFOASSA-N 0 0 451.544 4.613 40 30 JJEBRN COc1cc(OC)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1 ZINC000409092584 570125309 /nfs/dbraw/zinc/12/53/09/570125309.db2.gz VODKHKSNGUWWAH-WGARJPEWSA-N 0 0 454.548 4.926 40 30 JJEBRN CCCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC ZINC000409092998 570125455 /nfs/dbraw/zinc/12/54/55/570125455.db2.gz YKOMFBAYXBFCIU-WJDWOHSUSA-N 0 0 477.298 4.823 40 30 JJEBRN C#CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I ZINC000409104755 570129799 /nfs/dbraw/zinc/12/97/99/570129799.db2.gz FIHNQDZYQNJFOT-LSHDLFTRSA-N 0 0 489.191 4.676 40 30 JJEBRN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 ZINC000409107711 570130806 /nfs/dbraw/zinc/13/08/06/570130806.db2.gz SPXCYSSWXVVJAT-LPYMAVHISA-N 0 0 473.510 4.892 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C1=O ZINC000409108287 570131093 /nfs/dbraw/zinc/13/10/93/570131093.db2.gz ZJVYVTAXEZPDSO-XNTDXEJSSA-N 0 0 473.332 4.699 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc3ccccc32)c(OC)c1 ZINC000409126535 570138211 /nfs/dbraw/zinc/13/82/11/570138211.db2.gz CDQPSOGAPJNWIZ-RUZDIDTESA-N 0 0 485.536 4.892 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409129235 570139407 /nfs/dbraw/zinc/13/94/07/570139407.db2.gz GAVODZSBOZEJGZ-KGENOOAVSA-N 0 0 457.523 4.825 40 30 JJEBRN COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br ZINC000409137509 570143034 /nfs/dbraw/zinc/14/30/34/570143034.db2.gz XUNSKHBEDRQIOE-DHDCSXOGSA-N 0 0 451.729 4.511 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C)C1=O ZINC000409141060 570144595 /nfs/dbraw/zinc/14/45/95/570144595.db2.gz TYQISBFPSAZQOY-BKUYFWCQSA-N 0 0 452.536 4.825 40 30 JJEBRN COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccc(OC)c(Br)c1)CC2 ZINC000409142016 570145108 /nfs/dbraw/zinc/14/51/08/570145108.db2.gz PLQQRRUUZWHAOR-KGENOOAVSA-N 0 0 469.129 4.736 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O ZINC000409146647 570147288 /nfs/dbraw/zinc/14/72/88/570147288.db2.gz VGJDCOKZJSYYDD-LDADJPATSA-N 0 0 457.324 4.506 40 30 JJEBRN COc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O ZINC000409147952 570147871 /nfs/dbraw/zinc/14/78/71/570147871.db2.gz XALAKFLQNQHYNN-DHDCSXOGSA-N 0 0 451.729 4.511 40 30 JJEBRN CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1 ZINC000409164661 570152991 /nfs/dbraw/zinc/15/29/91/570152991.db2.gz LPRRXASREYZZPU-FFTYPLOUSA-N 0 0 493.629 4.962 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1OC ZINC000409165503 570153174 /nfs/dbraw/zinc/15/31/74/570153174.db2.gz YVMDFSHAFWGNCZ-PXLXIMEGSA-N 0 0 496.585 4.896 40 30 JJEBRN COc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OC ZINC000409174294 570156187 /nfs/dbraw/zinc/15/61/87/570156187.db2.gz REJKMUVALPIYEU-CAOOACKPSA-N 0 0 459.321 4.574 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O ZINC000409174932 570156375 /nfs/dbraw/zinc/15/63/75/570156375.db2.gz VWPYWFXQVDLWKP-YDZHTSKRSA-N 0 0 487.512 4.951 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC ZINC000409197401 570163942 /nfs/dbraw/zinc/16/39/42/570163942.db2.gz DPWKAFXMRZOTCA-LDADJPATSA-N 0 0 457.324 4.506 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccccc1C#N ZINC000409200179 570164950 /nfs/dbraw/zinc/16/49/50/570164950.db2.gz GWWQUISCZVOMOJ-WQGFDPGOSA-N 0 0 494.569 4.914 40 30 JJEBRN CCCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(O)c(OC)c1 ZINC000261365945 570169278 /nfs/dbraw/zinc/16/92/78/570169278.db2.gz WKJYMMYYBCLXPW-JOCHJYFZSA-O 0 0 453.588 4.886 40 30 JJEBRN CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1C(C)C ZINC000409211985 570170270 /nfs/dbraw/zinc/17/02/70/570170270.db2.gz LCPLZEBCAHWMPN-GEHGQZCVSA-N 0 0 464.756 4.739 40 30 JJEBRN Cc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c([N+](=O)[O-])c1 ZINC000409212767 570170669 /nfs/dbraw/zinc/17/06/69/570170669.db2.gz QZOOSSBMQCHVIR-WGOQTCKBSA-N 0 0 484.520 4.560 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1O ZINC000409213588 570171165 /nfs/dbraw/zinc/17/11/65/570171165.db2.gz UMNMKNMDNDIADG-WQRHYEAKSA-N 0 0 474.991 4.637 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OCC ZINC000409213609 570171185 /nfs/dbraw/zinc/17/11/85/570171185.db2.gz PYMSCBPVVICYCO-SFQUDFHCSA-N 0 0 498.395 4.792 40 30 JJEBRN COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409215633 570172192 /nfs/dbraw/zinc/17/21/92/570172192.db2.gz CQIYXFWAJMBABC-GFSFEPBKSA-N 0 0 485.581 4.941 40 30 JJEBRN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCC(N)=O ZINC000409218140 570173440 /nfs/dbraw/zinc/17/34/40/570173440.db2.gz HLIJKEABRYNBFS-UHFFFAOYSA-N 0 0 457.954 4.604 40 30 JJEBRN CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000409226736 570176051 /nfs/dbraw/zinc/17/60/51/570176051.db2.gz SEEOJVNPUYJRBA-UHFFFAOYSA-N 0 0 485.024 4.910 40 30 JJEBRN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409229873 570177253 /nfs/dbraw/zinc/17/72/53/570177253.db2.gz VPYBUFZNCOXKOQ-XDHOZWIPSA-N 0 0 471.351 4.678 40 30 JJEBRN COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409234621 570179185 /nfs/dbraw/zinc/17/91/85/570179185.db2.gz ODWZOXYZQCAREV-UDWIEESQSA-N 0 0 472.950 4.872 40 30 JJEBRN COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000409238186 570180746 /nfs/dbraw/zinc/18/07/46/570180746.db2.gz CQHSKJZIXZPQBC-UDWIEESQSA-N 0 0 455.605 4.979 40 30 JJEBRN C[C@@H](CO)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017870 570181742 /nfs/dbraw/zinc/18/17/42/570181742.db2.gz NNIGRPRPTCYLMR-NSHDSACASA-N 0 0 490.379 4.580 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC ZINC000408528031 570186524 /nfs/dbraw/zinc/18/65/24/570186524.db2.gz CAVCLMYGKUMHFM-AQTBWJFISA-N 0 0 457.349 4.751 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1C ZINC000409256122 570186878 /nfs/dbraw/zinc/18/68/78/570186878.db2.gz NZDILCLIOZWZCA-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409255844 570186893 /nfs/dbraw/zinc/18/68/93/570186893.db2.gz ZVTYMXVERDSOQX-YBFXNURJSA-N 0 0 484.350 4.601 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)S2)cc1 ZINC000408529211 570187109 /nfs/dbraw/zinc/18/71/09/570187109.db2.gz GKJDRTMIMJWBAS-JCMHNJIXSA-N 0 0 464.568 4.963 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000408532914 570188837 /nfs/dbraw/zinc/18/88/37/570188837.db2.gz WVICXMNSRGOMNK-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN C=CCOc1c(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cccc1OC ZINC000408535730 570190070 /nfs/dbraw/zinc/19/00/70/570190070.db2.gz WCCQAERVTLYWMV-UNOMPAQXSA-N 0 0 488.359 4.942 40 30 JJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O ZINC000408535816 570190205 /nfs/dbraw/zinc/19/02/05/570190205.db2.gz WWPDJHCZVFHQCU-PDGQHHTCSA-N 0 0 473.348 4.689 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cccc1OC ZINC000408536146 570190321 /nfs/dbraw/zinc/19/03/21/570190321.db2.gz YHHLUOQUCLLBAU-MOSHPQCFSA-N 0 0 452.532 4.552 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409279549 570190829 /nfs/dbraw/zinc/19/08/29/570190829.db2.gz IBQBVMLMCLKSRO-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c(I)c1 ZINC000409280361 570190968 /nfs/dbraw/zinc/19/09/68/570190968.db2.gz BCDVRTVSJFKJHE-UHFFFAOYSA-N 0 0 473.314 4.637 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000409280785 570191121 /nfs/dbraw/zinc/19/11/21/570191121.db2.gz MDANFKTXQSVVPQ-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c(OC)c(OC)c3)cc21 ZINC000409280972 570191236 /nfs/dbraw/zinc/19/12/36/570191236.db2.gz MRDNCDVUZBOFAI-UHFFFAOYSA-N 0 0 485.496 4.726 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1 ZINC000409281430 570191294 /nfs/dbraw/zinc/19/12/94/570191294.db2.gz MIUCSGXLQJKJQZ-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 ZINC000409281902 570191439 /nfs/dbraw/zinc/19/14/39/570191439.db2.gz FKPKSZMVEKUVEE-UHFFFAOYSA-N 0 0 493.361 4.544 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000409282203 570191554 /nfs/dbraw/zinc/19/15/54/570191554.db2.gz GJAUHTZLYPGCGZ-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C1=O ZINC000408541524 570191622 /nfs/dbraw/zinc/19/16/22/570191622.db2.gz GNYDLRZKSIEQQH-ULJHMMPZSA-N 0 0 490.581 4.570 40 30 JJEBRN COC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc21 ZINC000409282540 570191668 /nfs/dbraw/zinc/19/16/68/570191668.db2.gz HGTNNMFRPURJAJ-UHFFFAOYSA-N 0 0 476.492 4.820 40 30 JJEBRN C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC(C)=O ZINC000409282647 570191686 /nfs/dbraw/zinc/19/16/86/570191686.db2.gz PDBXJZHJHOLIKS-UHFFFAOYSA-N 0 0 498.377 4.656 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409283898 570191918 /nfs/dbraw/zinc/19/19/18/570191918.db2.gz ROHWJWIHJVYCJR-UHFFFAOYSA-N 0 0 494.305 4.699 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)C ZINC000409284041 570192017 /nfs/dbraw/zinc/19/20/17/570192017.db2.gz KLPNBYPMQJCIGR-UHFFFAOYSA-N 0 0 479.172 4.899 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1OCC#N ZINC000409285531 570192378 /nfs/dbraw/zinc/19/23/78/570192378.db2.gz WXYQUTOYBZPWDK-UHFFFAOYSA-N 0 0 489.757 4.729 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409286036 570192529 /nfs/dbraw/zinc/19/25/29/570192529.db2.gz YFQGTRGCNROSJB-KRWDZBQOSA-N 0 0 467.481 4.632 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OC ZINC000409287044 570192881 /nfs/dbraw/zinc/19/28/81/570192881.db2.gz YAWTWESGYUBVDC-UHFFFAOYSA-N 0 0 458.356 4.746 40 30 JJEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409287936 570193107 /nfs/dbraw/zinc/19/31/07/570193107.db2.gz AWWHVVBGYRXZDA-UHFFFAOYSA-N 0 0 474.355 4.581 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1OC ZINC000409291718 570194187 /nfs/dbraw/zinc/19/41/87/570194187.db2.gz QUKAZGIXNKCFEQ-UHFFFAOYSA-N 0 0 470.367 4.912 40 30 JJEBRN N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409292324 570194276 /nfs/dbraw/zinc/19/42/76/570194276.db2.gz GFILLQAJMYPJHL-UHFFFAOYSA-N 0 0 465.425 4.502 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cccc1OC ZINC000409293877 570194730 /nfs/dbraw/zinc/19/47/30/570194730.db2.gz JRJHWWUEJMEHFY-UHFFFAOYSA-N 0 0 479.492 4.721 40 30 JJEBRN O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409296654 570195594 /nfs/dbraw/zinc/19/55/94/570195594.db2.gz UPSGTBCKUPKUCE-UHFFFAOYSA-N 0 0 488.843 4.982 40 30 JJEBRN C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409297663 570195849 /nfs/dbraw/zinc/19/58/49/570195849.db2.gz UTHBAOSOPOFLNB-UHFFFAOYSA-N 0 0 464.437 4.612 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OC(C)=O ZINC000409297984 570195930 /nfs/dbraw/zinc/19/59/30/570195930.db2.gz LYBWMGYEWGQDRV-UHFFFAOYSA-N 0 0 486.366 4.663 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000409297816 570195960 /nfs/dbraw/zinc/19/59/60/570195960.db2.gz LFRUFKLMYWSIHH-UHFFFAOYSA-N 0 0 492.413 4.885 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409298874 570196164 /nfs/dbraw/zinc/19/61/64/570196164.db2.gz PTOIKQNCLKZMIN-LJQANCHMSA-N 0 0 490.604 4.723 40 30 JJEBRN C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409299824 570196440 /nfs/dbraw/zinc/19/64/40/570196440.db2.gz SFOLMRFJCUCUSW-UHFFFAOYSA-N 0 0 471.311 4.638 40 30 JJEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 ZINC000409303012 570197243 /nfs/dbraw/zinc/19/72/43/570197243.db2.gz GIWUMVCDJOBGJU-UHFFFAOYSA-N 0 0 483.278 4.526 40 30 JJEBRN COc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Cl)cc1[N+](=O)[O-] ZINC000409306057 570198074 /nfs/dbraw/zinc/19/80/74/570198074.db2.gz OWBNOCZJLYWLCK-UHFFFAOYSA-N 0 0 493.745 4.909 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1OC ZINC000409306658 570198122 /nfs/dbraw/zinc/19/81/22/570198122.db2.gz PTMWWLCAOWSPGC-UHFFFAOYSA-N 0 0 464.747 4.835 40 30 JJEBRN COc1ccc(Br)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409308366 570198511 /nfs/dbraw/zinc/19/85/11/570198511.db2.gz XHTINTXVLHGKFB-UHFFFAOYSA-N 0 0 479.172 4.936 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OCC)c1 ZINC000409311399 570199135 /nfs/dbraw/zinc/19/91/35/570199135.db2.gz ZPMRLANPGMBRKL-UHFFFAOYSA-N 0 0 458.356 4.791 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC#N ZINC000409312924 570199478 /nfs/dbraw/zinc/19/94/78/570199478.db2.gz OKEHHOJRJDQBTO-UHFFFAOYSA-N 0 0 489.757 4.558 40 30 JJEBRN C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC ZINC000409314116 570199748 /nfs/dbraw/zinc/19/97/48/570199748.db2.gz FFKQSYUZLVBUGC-UHFFFAOYSA-N 0 0 470.367 4.739 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O ZINC000409316845 570200448 /nfs/dbraw/zinc/20/04/48/570200448.db2.gz MSBFVMAZWNUBLZ-LLVKDONJSA-N 0 0 464.747 4.922 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C ZINC000409317960 570200525 /nfs/dbraw/zinc/20/05/25/570200525.db2.gz SWESQGRXGMEFLN-MRXNPFEDSA-N 0 0 483.410 4.700 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N ZINC000409321167 570201215 /nfs/dbraw/zinc/20/12/15/570201215.db2.gz GUNNLYMXZRELFU-UHFFFAOYSA-N 0 0 459.731 4.549 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O ZINC000409322338 570201492 /nfs/dbraw/zinc/20/14/92/570201492.db2.gz JDRXWLQAEKVQAM-UHFFFAOYSA-N 0 0 476.758 4.963 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1OC ZINC000409324161 570201694 /nfs/dbraw/zinc/20/16/94/570201694.db2.gz RJBUWFFGVBQROL-HNNXBMFYSA-N 0 0 468.351 4.575 40 30 JJEBRN C#CCn1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409324981 570201915 /nfs/dbraw/zinc/20/19/15/570201915.db2.gz VSMHOZAYCQPDKL-UHFFFAOYSA-N 0 0 461.363 4.972 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000409327109 570202469 /nfs/dbraw/zinc/20/24/69/570202469.db2.gz IAQIJGGNWJCISC-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN CCOC(=O)COc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1OC ZINC000409327617 570202623 /nfs/dbraw/zinc/20/26/23/570202623.db2.gz VEGUJYMXOSTJMC-YVLHZVERSA-N 0 0 496.322 4.571 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Br ZINC000408566092 570203525 /nfs/dbraw/zinc/20/35/25/570203525.db2.gz DVQSWTHTQKBYJY-FQEVSTJZSA-N 0 0 487.379 4.769 40 30 JJEBRN C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC ZINC000408572986 570205067 /nfs/dbraw/zinc/20/50/67/570205067.db2.gz SADTUXAHPFIKGZ-HXUWFJFHSA-N 0 0 472.954 4.668 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Br ZINC000408573127 570205123 /nfs/dbraw/zinc/20/51/23/570205123.db2.gz SPFHVPPHSCKAQG-LJQANCHMSA-N 0 0 491.342 4.599 40 30 JJEBRN CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OCC)cc1 ZINC000408574912 570205526 /nfs/dbraw/zinc/20/55/26/570205526.db2.gz GLAYZNNCAAWNID-UHFFFAOYSA-N 0 0 471.509 4.964 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC ZINC000000870771 193935994 /nfs/dbraw/zinc/93/59/94/193935994.db2.gz VXVWJSQVMDSRPG-BCHFMIIMSA-N 0 0 477.557 4.723 40 30 JJEBRN CCc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC)cc1 ZINC000000903541 193958457 /nfs/dbraw/zinc/95/84/57/193958457.db2.gz TUVYGEYPJRTPLW-UHFFFAOYSA-N 0 0 481.647 4.982 40 30 JJEBRN O=S(=O)(N/N=C/c1sc(Nc2ccccc2)nc1Cl)c1ccc(Br)cc1 ZINC000003252071 194252145 /nfs/dbraw/zinc/25/21/45/194252145.db2.gz ADHXJOOXHPCSJK-VXLYETTFSA-N 0 0 471.789 4.615 40 30 JJEBRN C/C(=C\C(C)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000004701688 194393872 /nfs/dbraw/zinc/39/38/72/194393872.db2.gz OIQRADPKXINOOS-VQYBOMLGSA-N 0 0 480.502 4.928 40 30 JJEBRN CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004761753 194396027 /nfs/dbraw/zinc/39/60/27/194396027.db2.gz QMDFOIWFTNPYNG-LAMXGVLKSA-N 0 0 495.616 4.964 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 ZINC000004764910 194396963 /nfs/dbraw/zinc/39/69/63/194396963.db2.gz WQEADQAEOHSGQV-WTGRHJARSA-N 0 0 457.592 4.627 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 ZINC000004786791 194398783 /nfs/dbraw/zinc/39/87/83/194398783.db2.gz RFZBILBBJYWSJO-XTZPKPCCSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 ZINC000004786797 194398793 /nfs/dbraw/zinc/39/87/93/194398793.db2.gz RFZBILBBJYWSJO-OAEOJWKDSA-N 0 0 481.589 4.574 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4ccc(OC(F)(F)F)cc4)ccc23)cc1 ZINC000005414972 194406041 /nfs/dbraw/zinc/40/60/41/194406041.db2.gz IKYJQOYSNCINIZ-FXAWDEMLSA-N 0 0 479.458 4.545 40 30 biogenic,in-vitro JJEBRN CCOc1cc(C=NNc2cn[nH]c(=O)c2Br)ccc1OCc1c(F)cccc1Cl ZINC000006143401 194414351 /nfs/dbraw/zinc/41/43/51/194414351.db2.gz NYRWYLXYDQKIPF-PGGKNCGUSA-N 0 0 495.736 4.749 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O ZINC000058882330 195386036 /nfs/dbraw/zinc/38/60/36/195386036.db2.gz OXQNYQMINJOFQU-CQKAXJAZSA-N 0 0 496.563 4.820 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC ZINC000059106061 195389041 /nfs/dbraw/zinc/38/90/41/195389041.db2.gz JVCMPPNLFYXCBE-YBFXNURJSA-N 0 0 475.339 4.891 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105923 195389053 /nfs/dbraw/zinc/38/90/53/195389053.db2.gz VCNDBRFDVCGYOK-GZTJUZNOSA-N 0 0 461.312 4.500 40 30 JJEBRN C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000059138850 195392206 /nfs/dbraw/zinc/39/22/06/195392206.db2.gz YJKCREYCNNJONB-JJIBRWJFSA-N 0 0 455.514 4.668 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000059176595 195393634 /nfs/dbraw/zinc/39/36/34/195393634.db2.gz SXESNBYOINFPOS-UHFFFAOYSA-N 0 0 494.617 4.958 40 30 JJEBRN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1C ZINC000059224071 195395168 /nfs/dbraw/zinc/39/51/68/195395168.db2.gz NXDPMFTVDWRRRY-SXGWCWSVSA-N 0 0 450.301 4.505 40 30 JJEBRN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 ZINC000059302452 195397182 /nfs/dbraw/zinc/39/71/82/195397182.db2.gz SJQGNUAZGZHQOX-YBEGLDIGSA-N 0 0 482.787 4.732 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 ZINC000059427383 195401615 /nfs/dbraw/zinc/40/16/15/195401615.db2.gz MWSVKNFGTUXJDD-YDZHTSKRSA-N 0 0 451.439 4.533 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000224865192 195470237 /nfs/dbraw/zinc/47/02/37/195470237.db2.gz IVEJEFSZKZSZCU-UHFFFAOYSA-N 0 0 488.660 4.575 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O ZINC000409051327 195501868 /nfs/dbraw/zinc/50/18/68/195501868.db2.gz CEIBVXQCXURSEN-QNGOZBTKSA-N 0 0 481.570 4.654 40 30 JJEBRN CC(=O)c1ccc(N=C2SCCCN2C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1 ZINC000102380441 130124836 /nfs/dbraw/zinc/12/48/36/130124836.db2.gz OTJAUCKDMAAZRR-LCUIJRPUSA-N 0 0 480.977 4.664 40 30 JJEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc2ncccc2c1 ZINC000102944745 130422100 /nfs/dbraw/zinc/42/21/00/130422100.db2.gz OLNYIXGLALKPCL-QYQHSDTDSA-N 0 0 490.304 4.882 40 30 JJEBRN C#CCOc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000009197293 518317280 /nfs/dbraw/zinc/31/72/80/518317280.db2.gz CPENPWWRDYFBRA-LSHDLFTRSA-N 0 0 489.140 4.742 40 30 JJEBRN CC(N=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1)c1ccc(F)cc1 ZINC000014920065 518467728 /nfs/dbraw/zinc/46/77/28/518467728.db2.gz OOOVGKAUGJLCBQ-MUFRIFMGSA-N 0 0 464.505 4.879 40 30 JJEBRN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 ZINC000012364918 518594235 /nfs/dbraw/zinc/59/42/35/518594235.db2.gz FEODITZITUFLNP-QDMVCWPOSA-N 0 0 496.380 4.566 40 30 JJEBRN C=CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 ZINC000022257609 518797260 /nfs/dbraw/zinc/79/72/60/518797260.db2.gz CPEBANYUVMQTHC-UHFFFAOYSA-N 0 0 477.304 4.854 40 30 JJEBRN C=CCN1C(=O)C(=Cc2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S ZINC000033670382 518828793 /nfs/dbraw/zinc/82/87/93/518828793.db2.gz PKKYSTQGPQNNOH-XDHOZWIPSA-N 0 0 478.961 4.586 40 30 JJEBRN C=CCOc1ccc(Br)c([C@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)c1 ZINC000013915719 519018024 /nfs/dbraw/zinc/01/80/24/519018024.db2.gz YXMVFVQKOIQNNX-HXUWFJFHSA-N 0 0 473.392 4.507 40 30 JJEBRN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCc1ccc(C)cc1 ZINC000032604015 519183097 /nfs/dbraw/zinc/18/30/97/519183097.db2.gz WADIGGASCJBZDE-UHFFFAOYSA-N 0 0 487.423 4.523 40 30 JJEBRN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C)cc1Br ZINC000016789595 519193475 /nfs/dbraw/zinc/19/34/75/519193475.db2.gz UNYFFAWQQPXPAB-UHFFFAOYSA-N 0 0 463.426 4.918 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccncc1 ZINC000012055639 519213629 /nfs/dbraw/zinc/21/36/29/519213629.db2.gz MHNNDEYLMKEIDU-UHFFFAOYSA-N 0 0 464.776 4.673 40 30 JJEBRN C=CCn1c2nn(CN(C)Cc3cccc(Cl)c3Cl)c(=S)n2c2ccccc2c1=O ZINC000012521808 519272115 /nfs/dbraw/zinc/27/21/15/519272115.db2.gz MOSIYTMGNZUZNW-UHFFFAOYSA-N 0 0 460.390 4.762 40 30 JJEBRN CCOc1cc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)ccc1OCC(=O)N1CCCCC1 ZINC000012525027 520639573 /nfs/dbraw/zinc/63/95/73/520639573.db2.gz VSCGBCMOWRRJIK-WPWMEQJKSA-N 0 0 482.650 4.921 40 30 JJEBRN CCOc1cc(Br)c(Br)c(/C=N/c2cc([N+](=O)[O-])ccc2OC)c1O ZINC000003139951 520649899 /nfs/dbraw/zinc/64/98/99/520649899.db2.gz BMBDPWYIZASVPN-UFWORHAWSA-N 0 0 474.105 4.983 40 30 JJEBRN CCOc1cc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccc(Br)cc1 ZINC000027563761 520782654 /nfs/dbraw/zinc/78/26/54/520782654.db2.gz VYQSQCDXCQWEKZ-QFIPXVFZSA-N 0 0 483.366 4.896 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000003851641 521349928 /nfs/dbraw/zinc/34/99/28/521349928.db2.gz FSOIGOFRHFTVQX-URXFXBBRSA-N 0 0 460.515 4.798 40 30 JJEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc2cc(OCC)ccc2cc1C#N ZINC000006134308 521389763 /nfs/dbraw/zinc/38/97/63/521389763.db2.gz YJOKXWCFUBDFMK-UHFFFAOYSA-N 0 0 497.598 4.985 40 30 JJEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000020608965 521529741 /nfs/dbraw/zinc/52/97/41/521529741.db2.gz KVPKRYZWONYEAT-BOLJVCIBSA-N 0 0 451.470 4.694 40 30 JJEBRN COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OC ZINC000009195266 521990588 /nfs/dbraw/zinc/99/05/88/521990588.db2.gz KFJPRUXTVOBWQE-DNTJNYDQSA-N 0 0 465.118 4.739 40 30 JJEBRN COc1cc(C(=O)OCCOc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000068591980 522169005 /nfs/dbraw/zinc/16/90/05/522169005.db2.gz GSXBZRHRPGKPIK-KAMYIIQDSA-N 0 0 462.498 4.844 40 30 JJEBRN CN(C)c1nc(=NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(NCc2ccccc2)[nH]1 ZINC000016186634 522330776 /nfs/dbraw/zinc/33/07/76/522330776.db2.gz SLDDJZRFWCBEMR-VULFUBBASA-N 0 0 492.927 4.817 40 30 JJEBRN COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000022573188 523492700 /nfs/dbraw/zinc/49/27/00/523492700.db2.gz NAPKPXIARVGPJD-JTQLQIEISA-N 0 0 464.410 4.642 40 30 JJEBRN COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000008974544 523826587 /nfs/dbraw/zinc/82/65/87/523826587.db2.gz PJPFYYLRXGXFRX-HQQJGFCBSA-N 0 0 479.492 4.528 40 30 JJEBRN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 ZINC000009313205 523827155 /nfs/dbraw/zinc/82/71/55/523827155.db2.gz VOTTZFITOVUVPP-RBOWJBJUSA-N 0 0 479.492 4.528 40 30 JJEBRN COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1OC ZINC000020800762 523882901 /nfs/dbraw/zinc/88/29/01/523882901.db2.gz POAGOZJEGAQNTK-UHFFFAOYSA-N 0 0 496.607 4.949 40 30 JJEBRN COc1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 ZINC000003244238 524631326 /nfs/dbraw/zinc/63/13/26/524631326.db2.gz LZQOIWKCFNCWBL-JVWAILMASA-N 0 0 487.585 4.886 40 30 JJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc(O)cc2)nc1 ZINC000020058977 525023261 /nfs/dbraw/zinc/02/32/61/525023261.db2.gz QBHYBIWLGUIKKD-CJAUYULYSA-N 0 0 455.514 4.689 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000020059001 525384341 /nfs/dbraw/zinc/38/43/41/525384341.db2.gz ZPPWODGMARRKTD-BCHFMIIMSA-N 0 0 469.541 4.992 40 30 JJEBRN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(COc3cc(C)cc(C)c3)o2)c(C)c1[N+](=O)[O-] ZINC000002733067 526283615 /nfs/dbraw/zinc/28/36/15/526283615.db2.gz GQRVZXUEPXHVGG-BHGWPJFGSA-N 0 0 495.565 4.729 40 30 JJEBRN N#C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Br)cc1Br ZINC000013372420 526512509 /nfs/dbraw/zinc/51/25/09/526512509.db2.gz RNDMPVPQDKUAEY-CYBMUJFWSA-N 0 0 450.090 4.626 40 30 JJEBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000000898570 553833086 /nfs/dbraw/zinc/83/30/86/553833086.db2.gz RJVHRMZLNKXLLS-UHFFFAOYSA-N 0 0 462.000 4.811 40 30 JJEBRN CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000903521 553836585 /nfs/dbraw/zinc/83/65/85/553836585.db2.gz NZOFRYIDESSACG-UHFFFAOYSA-N 0 0 467.620 4.728 40 30 JJEBRN C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000909646 553840935 /nfs/dbraw/zinc/84/09/35/553840935.db2.gz MZCRUISKRGSZJD-UHFFFAOYSA-N 0 0 455.605 4.652 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C ZINC000001443409 553973007 /nfs/dbraw/zinc/97/30/07/553973007.db2.gz FGGYJJIADFVKEI-PNDGYVOYSA-N 0 0 450.535 4.713 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000001465446 553976285 /nfs/dbraw/zinc/97/62/85/553976285.db2.gz CMAQZDQENRPROI-UHFFFAOYSA-N 0 0 455.605 4.571 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OC(C)=O ZINC000002772755 554337771 /nfs/dbraw/zinc/33/77/71/554337771.db2.gz CCJYYSKCUKAVOZ-UHFFFAOYSA-N 0 0 475.335 4.901 40 30 JJEBRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000004995382 554485018 /nfs/dbraw/zinc/48/50/18/554485018.db2.gz YJXDGWUNRYLINJ-OVPOIBNDSA-N 0 0 482.573 4.561 40 30 JJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000006077293 554502768 /nfs/dbraw/zinc/50/27/68/554502768.db2.gz FRBGVGPLGMAQAG-AFMDSPMNSA-N 0 0 468.557 4.741 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006281027 554525073 /nfs/dbraw/zinc/52/50/73/554525073.db2.gz ZPPWODGMARRKTD-SIBVEZHUSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000006443195 554537240 /nfs/dbraw/zinc/53/72/40/554537240.db2.gz BZRWODFHRRDCOO-NIYFSFCBSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1cc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)cc(Br)c1O ZINC000008750270 554652533 /nfs/dbraw/zinc/65/25/33/554652533.db2.gz XZRWSLMUOSAFFH-FSJBWODESA-N 0 0 469.364 4.670 40 30 JJEBRN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000008896334 554785843 /nfs/dbraw/zinc/78/58/43/554785843.db2.gz SKYXEGVUNCQFON-AWEZNQCLSA-N 0 0 483.619 4.770 40 30 JJEBRN CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(OC)cc3N2C)C(=O)N1CC ZINC000013306182 555374955 /nfs/dbraw/zinc/37/49/55/555374955.db2.gz RHPNZHWGIKEUDF-KZKDCJJISA-N 0 0 465.604 4.993 40 30 JJEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 ZINC000013388882 555394469 /nfs/dbraw/zinc/39/44/69/555394469.db2.gz SEWPSLLSVDSGNG-PJXFJRINSA-N 0 0 466.390 4.990 40 30 JJEBRN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccc(Br)cc3)n1)CCCC2 ZINC000019927814 555542908 /nfs/dbraw/zinc/54/29/08/555542908.db2.gz OUOALLHGYQRKKC-UHFFFAOYSA-N 0 0 474.409 4.777 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(OC)cc1 ZINC000014083161 555682071 /nfs/dbraw/zinc/68/20/71/555682071.db2.gz KSYLGODTEBGGQR-UHFFFAOYSA-N 0 0 465.604 4.682 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 ZINC000010332496 555688585 /nfs/dbraw/zinc/68/85/85/555688585.db2.gz WFFBRBWXKUKEML-UHFFFAOYSA-N 0 0 454.523 4.609 40 30 JJEBRN COc1ccc(CN/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)cc1OC ZINC000020195915 555695479 /nfs/dbraw/zinc/69/54/79/555695479.db2.gz VSTJJYXZRPPLLN-FSJBWODESA-N 0 0 460.284 4.758 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OC(C)C ZINC000020196575 555696092 /nfs/dbraw/zinc/69/60/92/555696092.db2.gz NTFURSQDDICEGR-ZMOGYAJESA-N 0 0 498.361 4.618 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000014133376 555701566 /nfs/dbraw/zinc/70/15/66/555701566.db2.gz KOEZBGAPOLTYQF-UHFFFAOYSA-N 0 0 467.551 4.553 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl ZINC000014134163 555702520 /nfs/dbraw/zinc/70/25/20/555702520.db2.gz NSIGELGCWXNHCT-CQSZACIVSA-N 0 0 490.416 4.993 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000014134249 555702765 /nfs/dbraw/zinc/70/27/65/555702765.db2.gz GOMGGVOQWFYDHS-UHFFFAOYSA-N 0 0 494.617 4.992 40 30 JJEBRN COc1ccc(NC(=O)/C=C2\S/C(=N\CCc3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000020249102 555743374 /nfs/dbraw/zinc/74/33/74/555743374.db2.gz PXIQTPYIRDHJLW-HTENJULUSA-N 0 0 485.609 4.934 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(OCCC(C)C)c(OC)c2)c([N+](=O)[O-])c1 ZINC000014361357 555799660 /nfs/dbraw/zinc/79/96/60/555799660.db2.gz UVPLRLRMCDDDAY-LFVJCYFKSA-N 0 0 492.598 4.505 40 30 JJEBRN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(COc3ccc(Cl)cc3)n1)CCCC2 ZINC000020975463 555849264 /nfs/dbraw/zinc/84/92/64/555849264.db2.gz DLUNDFASGWKWFQ-UHFFFAOYSA-N 0 0 459.984 4.580 40 30 JJEBRN Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000015226960 555887267 /nfs/dbraw/zinc/88/72/67/555887267.db2.gz ZRAUPXFNRFEDFN-UUYOSTAYSA-N 0 0 456.596 4.676 40 30 JJEBRN CCOc1ccc([C@@H]2NC(=Nc3nc4ccccc4o3)Nc3c4ccccc4[nH]c(=O)c32)cc1 ZINC000022531828 555932153 /nfs/dbraw/zinc/93/21/53/555932153.db2.gz XPLMZOJAEUHDNN-QFIPXVFZSA-N 0 0 451.486 4.860 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000022564944 555935581 /nfs/dbraw/zinc/93/55/81/555935581.db2.gz BPYZMIGGVFXQGX-XOBRGWDASA-N 0 0 458.415 4.860 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000022564939 555935592 /nfs/dbraw/zinc/93/55/92/555935592.db2.gz BPYZMIGGVFXQGX-JLTOFOAXSA-N 0 0 458.415 4.860 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000022746233 555951046 /nfs/dbraw/zinc/95/10/46/555951046.db2.gz ZHMWYHGUKLIZHR-SZNDQCEHSA-N 0 0 488.441 4.869 40 30 JJEBRN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1 ZINC000012529141 555998493 /nfs/dbraw/zinc/99/84/93/555998493.db2.gz RTJBJQRPTCJDED-YDZHTSKRSA-N 0 0 490.925 4.512 40 30 JJEBRN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4s3)c2C)c1 ZINC000012558679 556048589 /nfs/dbraw/zinc/04/85/89/556048589.db2.gz XSPHSMUYYWVFGR-DHRITJCHSA-N 0 0 462.531 4.723 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(F)c2)cc1OC ZINC000015920256 556067266 /nfs/dbraw/zinc/06/72/66/556067266.db2.gz KNZZUPDWMZOFEW-JOCHJYFZSA-N 0 0 467.518 4.725 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920291 556067633 /nfs/dbraw/zinc/06/76/33/556067633.db2.gz JWDLFOQPFBQRJT-DEOSSOPVSA-N 0 0 477.513 4.517 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)c2c1 ZINC000015920327 556067873 /nfs/dbraw/zinc/06/78/73/556067873.db2.gz VIMCUYKZKHBCKQ-DEOSSOPVSA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccco3)c2c1 ZINC000015920381 556068413 /nfs/dbraw/zinc/06/84/13/556068413.db2.gz YLIJSTYLQOFXCU-VWLOTQADSA-N 0 0 456.498 4.519 40 30 JJEBRN CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)NNc2ccccc2)CC1)NNc1ccccc1 ZINC000016957805 556189207 /nfs/dbraw/zinc/18/92/07/556189207.db2.gz UCKBTAFGWWDQLK-CZYCKNNWSA-N 0 0 458.566 4.537 40 30 JJEBRN O=C(C=Cc1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)C=Cc1ccccc1 ZINC000017142973 556224839 /nfs/dbraw/zinc/22/48/39/556224839.db2.gz UHSXOCZMZZRUJK-HLDCZDHRSA-N 0 0 487.559 4.960 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S ZINC000026712907 556259801 /nfs/dbraw/zinc/25/98/01/556259801.db2.gz UTZFAXPBFLBNJW-XLNRJJMWSA-N 0 0 455.601 4.857 40 30 JJEBRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3OC)c3ccccc32)c1OC ZINC000017418780 556260836 /nfs/dbraw/zinc/26/08/36/556260836.db2.gz YFJUIJDONAIVMR-DPCVLPDWSA-N 0 0 486.532 4.556 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000013080593 556278465 /nfs/dbraw/zinc/27/84/65/556278465.db2.gz BZRWODFHRRDCOO-SIBVEZHUSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccccc1C=CC(=O)N=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 ZINC000018077254 556283903 /nfs/dbraw/zinc/28/39/03/556283903.db2.gz DUJPWWZDFCGRCU-DHZHZOJOSA-N 0 0 486.551 4.563 40 30 JJEBRN Cc1ccc(NC(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018113407 556288852 /nfs/dbraw/zinc/28/88/52/556288852.db2.gz RGPBRHVPKIGIAF-UHFFFAOYSA-N 0 0 459.529 4.855 40 30 JJEBRN CCc1nnc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)s1 ZINC000030823045 556375508 /nfs/dbraw/zinc/37/55/08/556375508.db2.gz DPNGAYWRWZTADA-JOCHJYFZSA-N 0 0 465.604 4.781 40 30 JJEBRN CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882069 556386703 /nfs/dbraw/zinc/38/67/03/556386703.db2.gz BLMUUSHYSUGIDO-KLJDGLGGSA-N 0 0 473.617 4.614 40 30 biogenic,in-vitro JJEBRN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C)cc2)SC1=S ZINC000032109486 556419225 /nfs/dbraw/zinc/41/92/25/556419225.db2.gz UZLVQMNHXNHMOT-ZHZULCJRSA-N 0 0 456.545 4.748 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2cccc(C)c2)SC1=S ZINC000032109490 556419254 /nfs/dbraw/zinc/41/92/54/556419254.db2.gz PVZZDHFFTDJGMW-ZHZULCJRSA-N 0 0 456.545 4.748 40 30 JJEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504374 556438586 /nfs/dbraw/zinc/43/85/86/556438586.db2.gz JLWOOTJTYMZFCE-ZLRXHDJFSA-N 0 0 492.622 4.631 40 30 JJEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)c1 ZINC000032504362 556438626 /nfs/dbraw/zinc/43/86/26/556438626.db2.gz OTYAKZXRQYLDCT-WRBPGETISA-N 0 0 492.622 4.631 40 30 JJEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506529 556439968 /nfs/dbraw/zinc/43/99/68/556439968.db2.gz UEBOTILPRAOJPI-TWQGPDOTSA-N 0 0 488.475 4.516 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604128 556450475 /nfs/dbraw/zinc/45/04/75/556450475.db2.gz CVADGGBBIJGZBH-UHFFFAOYSA-N 0 0 489.395 4.642 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635054 556456539 /nfs/dbraw/zinc/45/65/39/556456539.db2.gz WDEUQBWPVSCXHV-BAYIIJMGSA-N 0 0 461.436 4.565 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@H](C(=O)N4)C(=O)[C@H]31)[C@H]1[C@@H](C)C[C@@H](C)C[C@@]21C ZINC000514287836 560035840 /nfs/dbraw/zinc/03/58/40/560035840.db2.gz OCUONUXNKYDHKY-GNHGATFCSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN Fc1ccc(COc2cccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2)cc1 ZINC000059418332 569603178 /nfs/dbraw/zinc/60/31/78/569603178.db2.gz ALIXGGDUTQDRPG-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)NC[C@H]1CCCO1 ZINC000059474836 569604675 /nfs/dbraw/zinc/60/46/75/569604675.db2.gz ZQTGOOPFGHCBKA-GENGVREBSA-N 0 0 461.996 4.793 40 30 JJEBRN O=[N+]([O-])c1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1N1CCN(c2ccccc2)CC1 ZINC000059488804 569605561 /nfs/dbraw/zinc/60/55/61/569605561.db2.gz QKNOEBLWERCUEM-KOEQRZSOSA-N 0 0 458.547 4.977 40 30 JJEBRN Cn1c(COc2ccccc2)nnc1Sc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000059490101 569606042 /nfs/dbraw/zinc/60/60/42/569606042.db2.gz GGHHLMZPKHLTOF-UHFFFAOYSA-N 0 0 498.520 4.916 40 30 JJEBRN COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2[nH]c(=O)sc2C=C2C=CC(=O)C=C2)cc1 ZINC000059690645 569607561 /nfs/dbraw/zinc/60/75/61/569607561.db2.gz RQEOPYMHVSSTHI-QHCPKHFHSA-N 0 0 455.539 4.879 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 ZINC000033379584 569625396 /nfs/dbraw/zinc/62/53/96/569625396.db2.gz RHVFVRICAQFUFA-LSFURLLWSA-N 0 0 489.208 4.748 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033701847 569631075 /nfs/dbraw/zinc/63/10/75/569631075.db2.gz NQCHODQJTCXWCS-HSZRJFAPSA-N 0 0 493.633 4.639 40 30 JJEBRN COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C#N)c1C ZINC000033749811 569633566 /nfs/dbraw/zinc/63/35/66/569633566.db2.gz QPIRJPAGAZNGKM-UHFFFAOYSA-N 0 0 453.545 4.718 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)C2=C1CCCC2=O ZINC000033793279 569635245 /nfs/dbraw/zinc/63/52/45/569635245.db2.gz YZFMWSGPZXFKKR-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000033834338 569636020 /nfs/dbraw/zinc/63/60/20/569636020.db2.gz HXJHCWJNVLFCEK-WSNNEZGNSA-N 0 0 473.569 4.920 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033903885 569637235 /nfs/dbraw/zinc/63/72/35/569637235.db2.gz KUKYMSVKIUBOSI-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1 ZINC000033921342 569637553 /nfs/dbraw/zinc/63/75/53/569637553.db2.gz KFDVFGFDTZYPKY-UCQKPKSFSA-N 0 0 452.906 4.613 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034690727 569645733 /nfs/dbraw/zinc/64/57/33/569645733.db2.gz OTPNCNPXVHSFIL-INIZCTEOSA-N 0 0 469.998 4.648 40 30 JJEBRN O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1F ZINC000034701138 569649152 /nfs/dbraw/zinc/64/91/52/569649152.db2.gz OTVSHJNCJXFPNN-UHFFFAOYSA-N 0 0 461.489 4.971 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC2C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000034745282 569655564 /nfs/dbraw/zinc/65/55/64/569655564.db2.gz VQPNEXXCYXEYOA-YIBWHORKSA-N 0 0 494.573 4.965 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034828192 569662861 /nfs/dbraw/zinc/66/28/61/569662861.db2.gz QDWMAJNUOBKZDC-GOSISDBHSA-N 0 0 463.607 4.557 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1C ZINC000035126996 569675313 /nfs/dbraw/zinc/67/53/13/569675313.db2.gz ZIDPFKRHUUEPKN-UHFFFAOYSA-N 0 0 450.564 4.736 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)cc1OC ZINC000035147136 569675834 /nfs/dbraw/zinc/67/58/34/569675834.db2.gz JWQHZHJOSZOWCW-RUZDIDTESA-N 0 0 475.516 4.972 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)cc1OC ZINC000035147138 569675842 /nfs/dbraw/zinc/67/58/42/569675842.db2.gz JWQHZHJOSZOWCW-VWLOTQADSA-N 0 0 475.516 4.972 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3)c2c1 ZINC000035164247 569676382 /nfs/dbraw/zinc/67/63/82/569676382.db2.gz LENOHKJUTPLSOY-HHHXNRCGSA-N 0 0 466.537 4.926 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@@H]3c3cccnc3)c2c1 ZINC000035164109 569676486 /nfs/dbraw/zinc/67/64/86/569676486.db2.gz OAFCLSWVFJNFGX-JRWCXLMHSA-N 0 0 479.536 4.792 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccc(OC)c3)c2c1 ZINC000035164261 569676556 /nfs/dbraw/zinc/67/65/56/569676556.db2.gz XPTOEKHTHGSVJL-MUUNZHRXSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035164348 569676563 /nfs/dbraw/zinc/67/65/63/569676563.db2.gz MTQQGMLDNTXUNC-HHHXNRCGSA-N 0 0 482.536 4.632 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3)c2c1 ZINC000035164250 569676590 /nfs/dbraw/zinc/67/65/90/569676590.db2.gz LENOHKJUTPLSOY-MHZLTWQESA-N 0 0 466.537 4.926 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(OC)c3)c2c1 ZINC000035164263 569676604 /nfs/dbraw/zinc/67/66/04/569676604.db2.gz XPTOEKHTHGSVJL-NDEPHWFRSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)c2c1 ZINC000035165229 569676999 /nfs/dbraw/zinc/67/69/99/569676999.db2.gz IPIAKZSXUICJMK-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccccc1F ZINC000035225269 569678414 /nfs/dbraw/zinc/67/84/14/569678414.db2.gz HRPVRELCVHPPGQ-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000035376259 569684910 /nfs/dbraw/zinc/68/49/10/569684910.db2.gz FTZHQZJLZWXLOC-UHFFFAOYSA-N 0 0 491.400 4.685 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(C=NNc2nc3ccccc3s2)cc1OC ZINC000035415582 569692084 /nfs/dbraw/zinc/69/20/84/569692084.db2.gz POQFGOHZRMXJRC-QFEZKATASA-N 0 0 462.531 4.777 40 30 JJEBRN OC(C=CN=NCCC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl ZINC000073332511 569704401 /nfs/dbraw/zinc/70/44/01/569704401.db2.gz WZVCDNUTHWTVSU-GBKOTFCMSA-N 0 0 481.982 4.612 40 30 JJEBRN COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(-c4nc5ccccc5s4)c3ncn2n1 ZINC000095101281 569721789 /nfs/dbraw/zinc/72/17/89/569721789.db2.gz XTYJRKHYUMPYST-PPDIBHTLSA-N 0 0 483.557 4.854 40 30 JJEBRN O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000100478747 569761895 /nfs/dbraw/zinc/76/18/95/569761895.db2.gz UAIFPCKZUQJETF-HKOYGPOVSA-N 0 0 456.568 4.510 40 30 JJEBRN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000100500517 569762719 /nfs/dbraw/zinc/76/27/19/569762719.db2.gz XSQRFYUCLNRDGG-QPRJYHLLSA-N 0 0 494.642 4.692 40 30 JJEBRN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000100524700 569763532 /nfs/dbraw/zinc/76/35/32/569763532.db2.gz YZUMVGMDDURCNP-PTHMFHIQSA-N 0 0 475.486 4.584 40 30 JJEBRN CCCCCCCCCCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(C)n2CC ZINC000100531064 569763899 /nfs/dbraw/zinc/76/38/99/569763899.db2.gz RLFYCJCNLGOWHP-UHFFFAOYSA-O 0 0 467.652 4.833 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000100588079 569765272 /nfs/dbraw/zinc/76/52/72/569765272.db2.gz JTVBLOUBEGUSPX-GKVSMKOHSA-N 0 0 451.519 4.530 40 30 JJEBRN CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C\c1ccccc1OCC(=O)Nc1cccc(C)c1 ZINC000036612656 569777921 /nfs/dbraw/zinc/77/79/21/569777921.db2.gz QJWLCHLRKCWXTG-IWIPYMOSSA-N 0 0 450.498 4.690 40 30 JJEBRN CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(F)cc4)CC3)o2)cc1 ZINC000036629247 569779340 /nfs/dbraw/zinc/77/93/40/569779340.db2.gz IEPSTLJUXZSWQZ-AWNIVKPZSA-N 0 0 488.563 4.881 40 30 JJEBRN CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4)CC3)o2)cc1 ZINC000036629231 569779390 /nfs/dbraw/zinc/77/93/90/569779390.db2.gz IQCJVIZHVLTJGS-SDNWHVSQSA-N 0 0 470.573 4.742 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2cccc(OC)c2o1 ZINC000101191483 569786674 /nfs/dbraw/zinc/78/66/74/569786674.db2.gz AUMWMMMZQOXHLL-UHFFFAOYSA-N 0 0 450.520 4.625 40 30 JJEBRN C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OCC ZINC000041082470 569836264 /nfs/dbraw/zinc/83/62/64/569836264.db2.gz INSFORIAZDIHMF-ZEAFNLJFSA-N 0 0 473.529 4.722 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293880 569844897 /nfs/dbraw/zinc/84/48/97/569844897.db2.gz YHYNNFTUUWTGOF-FBMZYSIKSA-N 0 0 453.494 4.621 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107999130 569858248 /nfs/dbraw/zinc/85/82/48/569858248.db2.gz VIZCPVAVFNJSJW-QGZVFWFLSA-N 0 0 484.025 4.956 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1F ZINC000108974497 569860072 /nfs/dbraw/zinc/86/00/72/569860072.db2.gz BFSZFLKLCNSQCO-UHFFFAOYSA-N 0 0 490.531 4.553 40 30 JJEBRN CC(=O)O/N=C(/C)[C@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118913397 569862878 /nfs/dbraw/zinc/86/28/78/569862878.db2.gz YLMHXCVWMFRELH-SPVDFZSOSA-N 0 0 474.598 4.939 40 30 JJEBRN CC(=O)N[C@@H](C)CCC(=O)C(C)=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918606 569863462 /nfs/dbraw/zinc/86/34/62/569863462.db2.gz VBLIDSOPUZSKNA-XKCTXRPJSA-N 0 0 455.639 4.680 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000138508628 569865857 /nfs/dbraw/zinc/86/58/57/569865857.db2.gz RLEJERCRTRWKFV-JFJYTDJESA-N 0 0 485.646 4.719 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(O)c1 ZINC000170264002 569872739 /nfs/dbraw/zinc/87/27/39/569872739.db2.gz KKKMJULYAXFYJB-HXUWFJFHSA-N 0 0 474.351 4.548 40 30 JJEBRN C=CCOC(=O)c1cc(I)c(OCc2ccccc2C)c(OCC)c1 ZINC000216833595 569879655 /nfs/dbraw/zinc/87/96/55/569879655.db2.gz YYHHVEFKGQPLJC-UHFFFAOYSA-N 0 0 452.288 4.920 40 30 JJEBRN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 ZINC000217653926 569880919 /nfs/dbraw/zinc/88/09/19/569880919.db2.gz INGGWUPZFNEDJH-CCYMUMOUSA-N 0 0 488.492 4.778 40 30 JJEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218237013 569883078 /nfs/dbraw/zinc/88/30/78/569883078.db2.gz VVVGAGBWHPFGKC-QYZOEREBSA-N 0 0 454.773 4.589 40 30 JJEBRN N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 ZINC000222702311 569888990 /nfs/dbraw/zinc/88/89/90/569888990.db2.gz UBUGTXDKXLIXBN-UHFFFAOYSA-N 0 0 481.961 4.713 40 30 JJEBRN N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 ZINC000222838541 569892328 /nfs/dbraw/zinc/89/23/28/569892328.db2.gz VSXSYTIXYJZTQE-UHFFFAOYSA-N 0 0 476.341 4.683 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 ZINC000223145160 569901018 /nfs/dbraw/zinc/90/10/18/569901018.db2.gz NVIWLQZDHZRJCL-VWLOTQADSA-N 0 0 462.977 4.661 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223284235 569906160 /nfs/dbraw/zinc/90/61/60/569906160.db2.gz ZIHVVXOZGPWUBG-AREMUKBSSA-N 0 0 477.004 4.833 40 30 JJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000223456876 569911976 /nfs/dbraw/zinc/91/19/76/569911976.db2.gz XAGQLHFYJZVXEA-RUZDIDTESA-N 0 0 466.940 4.930 40 30 JJEBRN COc1ccccc1OCc1nc(SCc2ccc(Br)cc2)nc(N)c1C#N ZINC000223691706 569920094 /nfs/dbraw/zinc/92/00/94/569920094.db2.gz ICRPASJQPOGCJZ-UHFFFAOYSA-N 0 0 457.353 4.573 40 30 JJEBRN O=C1C(=NNc2cccc(C(F)(F)F)c2)c2cc(Br)ccc2N1C1CSC1 ZINC000223762474 569922480 /nfs/dbraw/zinc/92/24/80/569922480.db2.gz WVGKCTXGNFJKMP-JLPGSUDCSA-N 0 0 456.287 4.746 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000224348611 569941496 /nfs/dbraw/zinc/94/14/96/569941496.db2.gz ROOYJNKIHNLBAC-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000408593546 569965040 /nfs/dbraw/zinc/96/50/40/569965040.db2.gz BEOHPRIGEPKHDJ-UHFFFAOYSA-N 0 0 460.559 4.936 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000408594811 569965783 /nfs/dbraw/zinc/96/57/83/569965783.db2.gz CDILHGLHWFOZQD-UHFFFAOYSA-N 0 0 480.590 4.567 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000408595214 569966009 /nfs/dbraw/zinc/96/60/09/569966009.db2.gz LHROGOHMIYAJBZ-UHFFFAOYSA-N 0 0 499.640 4.637 40 30 JJEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OCC ZINC000408595400 569966040 /nfs/dbraw/zinc/96/60/40/569966040.db2.gz WOWHBZRRHJHECA-RGVLZGJSSA-N 0 0 470.263 4.548 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000408596803 569967097 /nfs/dbraw/zinc/96/70/97/569967097.db2.gz VAURGSXTJCVZCU-UHFFFAOYSA-N 0 0 451.577 4.692 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1O ZINC000408599041 569968020 /nfs/dbraw/zinc/96/80/20/569968020.db2.gz CZLOHEHNZNPXHC-UHFFFAOYSA-N 0 0 473.396 4.947 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCCC)c2)nnc1-c1ccccc1O ZINC000408599813 569968196 /nfs/dbraw/zinc/96/81/96/569968196.db2.gz LGDUAKHJVLVSBV-UHFFFAOYSA-N 0 0 486.981 4.788 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000408616919 569975928 /nfs/dbraw/zinc/97/59/28/569975928.db2.gz DCRNWXCLPVRQLC-UHFFFAOYSA-N 0 0 484.549 4.623 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000225156442 569978795 /nfs/dbraw/zinc/97/87/95/569978795.db2.gz XZZHNIGOPCPNCQ-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 ZINC000408622842 569978954 /nfs/dbraw/zinc/97/89/54/569978954.db2.gz NQINCWXPBMOBMJ-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 ZINC000408627544 569981191 /nfs/dbraw/zinc/98/11/91/569981191.db2.gz OBEIDMRZBBJKBH-LJQANCHMSA-N 0 0 466.559 4.837 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)s1 ZINC000225573844 570006793 /nfs/dbraw/zinc/00/67/93/570006793.db2.gz OEZOLTMKXBWDGX-UHFFFAOYSA-N 0 0 488.660 4.652 40 30 JJEBRN CCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408700875 570021408 /nfs/dbraw/zinc/02/14/08/570021408.db2.gz NKQFDBSSMYCXMD-UHFFFAOYSA-N 0 0 465.600 4.942 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000225793108 570021974 /nfs/dbraw/zinc/02/19/74/570021974.db2.gz OHHWAQHWOBSWEM-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000408702661 570022649 /nfs/dbraw/zinc/02/26/49/570022649.db2.gz NNKCHCGURDETCB-HXUWFJFHSA-N 0 0 476.342 4.982 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000408702842 570022897 /nfs/dbraw/zinc/02/28/97/570022897.db2.gz UKLJOKSAUAIKGE-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN C[C@@H]1Cc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000225850161 570024838 /nfs/dbraw/zinc/02/48/38/570024838.db2.gz CVJIIGQAHQGITI-GOSISDBHSA-N 0 0 457.555 4.634 40 30 JJEBRN C=CCc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OC ZINC000408706164 570025104 /nfs/dbraw/zinc/02/51/04/570025104.db2.gz WNXCNAJYVFGOJW-UHFFFAOYSA-N 0 0 474.557 4.666 40 30 JJEBRN OCCOc1ccc(Br)cc1CN=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000408719774 570026332 /nfs/dbraw/zinc/02/63/32/570026332.db2.gz ROTNBPRTIVCPBC-KXEZBXAJSA-N 0 0 475.158 4.841 40 30 JJEBRN COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 ZINC000408721689 570027023 /nfs/dbraw/zinc/02/70/23/570027023.db2.gz XDGCIYICIJWSET-NDENLUEZSA-N 0 0 451.460 4.764 40 30 JJEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408729069 570028636 /nfs/dbraw/zinc/02/86/36/570028636.db2.gz COUDPJCTQROFSX-WYWXSHKMSA-N 0 0 499.375 4.984 40 30 JJEBRN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1Br ZINC000408733016 570029635 /nfs/dbraw/zinc/02/96/35/570029635.db2.gz CURFOPDSZJHPLL-ZQFKLAOWSA-N 0 0 472.338 4.507 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1 ZINC000226000554 570031849 /nfs/dbraw/zinc/03/18/49/570031849.db2.gz DMZSGADDMDJUGP-UHFFFAOYSA-N 0 0 451.592 4.512 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2F)cc1 ZINC000226022470 570033320 /nfs/dbraw/zinc/03/33/20/570033320.db2.gz IMKXEOCLGURRFH-UHFFFAOYSA-N 0 0 477.561 4.519 40 30 JJEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cc(Br)ccc1O ZINC000408751795 570034527 /nfs/dbraw/zinc/03/45/27/570034527.db2.gz BURQELYJQYUEDZ-MKMNVTDBSA-N 0 0 499.140 4.717 40 30 JJEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1cccc(Cl)c1 ZINC000408751809 570034545 /nfs/dbraw/zinc/03/45/45/570034545.db2.gz CMNXBSHHCXSHTK-FSJBWODESA-N 0 0 469.841 4.620 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000408761532 570036873 /nfs/dbraw/zinc/03/68/73/570036873.db2.gz FRQNIWRAGXAIAF-OEAKJJBVSA-N 0 0 459.365 4.649 40 30 JJEBRN C=CCOC(=O)c1cc2nc(-c3ccc(I)cc3)[nH]c2c(Br)c1 ZINC000226344559 570037665 /nfs/dbraw/zinc/03/76/65/570037665.db2.gz IFNNJXUYFYAXQK-UHFFFAOYSA-N 0 0 483.103 4.940 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408765875 570037911 /nfs/dbraw/zinc/03/79/11/570037911.db2.gz RFIVEXQRJIQVHR-UNOMPAQXSA-N 0 0 474.966 4.745 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 ZINC000408766905 570038066 /nfs/dbraw/zinc/03/80/66/570038066.db2.gz WQSZRGPVCUMFCG-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N ZINC000408768500 570038476 /nfs/dbraw/zinc/03/84/76/570038476.db2.gz XKGBEHOCSJTUQP-DUBROFONSA-N 0 0 488.407 4.912 40 30 JJEBRN CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 ZINC000408784793 570042739 /nfs/dbraw/zinc/04/27/39/570042739.db2.gz XKWYWAXLXJJBLQ-XQJRBFNUSA-N 0 0 474.380 4.522 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1C#N ZINC000408787631 570043414 /nfs/dbraw/zinc/04/34/14/570043414.db2.gz CWFGQNTZOZISIX-VWLOTQADSA-N 0 0 462.505 4.879 40 30 JJEBRN CCOc1cc(OCC)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408792837 570044050 /nfs/dbraw/zinc/04/40/50/570044050.db2.gz LRLOAHXSORXLPL-NRFANRHFSA-N 0 0 498.373 4.988 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000408795741 570044414 /nfs/dbraw/zinc/04/44/14/570044414.db2.gz MLIFUOABDNTAIR-XMMPIXPASA-N 0 0 468.509 4.564 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000408797880 570044665 /nfs/dbraw/zinc/04/46/65/570044665.db2.gz SWLJETKLWTUGGB-XMMPIXPASA-N 0 0 454.526 4.844 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000230433859 570046401 /nfs/dbraw/zinc/04/64/01/570046401.db2.gz AXNLABOGSQCXJJ-ZLNRFVROSA-N 0 0 460.343 4.987 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408810681 570048962 /nfs/dbraw/zinc/04/89/62/570048962.db2.gz JPALCAUNNQSEMU-ZHZULCJRSA-N 0 0 453.516 4.607 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)cc1OC ZINC000408814600 570050084 /nfs/dbraw/zinc/05/00/84/570050084.db2.gz HJYYAHCQJNWITK-UHFFFAOYSA-N 0 0 488.383 4.550 40 30 JJEBRN CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)c2ccccc21 ZINC000408817451 570050912 /nfs/dbraw/zinc/05/09/12/570050912.db2.gz NHVFUALXTXATDL-UUYOSTAYSA-N 0 0 492.557 4.929 40 30 JJEBRN C#CCOc1c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)cc1OC ZINC000408861453 570057447 /nfs/dbraw/zinc/05/74/47/570057447.db2.gz ARXQMBIYMOIHCE-ODLFYWEKSA-N 0 0 487.375 4.678 40 30 JJEBRN CCOC(=O)Oc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC ZINC000408863707 570057679 /nfs/dbraw/zinc/05/76/79/570057679.db2.gz OSNNHXQQEZITOK-ZDLGFXPLSA-N 0 0 462.911 4.784 40 30 JJEBRN C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408865317 570057907 /nfs/dbraw/zinc/05/79/07/570057907.db2.gz CBVROTORCYIZGI-UHFFFAOYSA-N 0 0 466.493 4.681 40 30 JJEBRN N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000408867727 570058560 /nfs/dbraw/zinc/05/85/60/570058560.db2.gz MQIUNHIZOBUYPT-QRVIBDJDSA-N 0 0 487.512 4.951 40 30 JJEBRN C[C@@H]1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)C1 ZINC000245264963 570061029 /nfs/dbraw/zinc/06/10/29/570061029.db2.gz FDSGONMKYOKTPX-NQFHZVDGSA-N 0 0 458.602 4.826 40 30 JJEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000408878022 570062027 /nfs/dbraw/zinc/06/20/27/570062027.db2.gz VMUKGSFPDZIFFZ-RPPGKUMJSA-N 0 0 488.327 4.769 40 30 JJEBRN COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccccc1 ZINC000408886658 570064727 /nfs/dbraw/zinc/06/47/27/570064727.db2.gz LALGTEPLCSEPRF-QNGOZBTKSA-N 0 0 480.567 4.663 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(Br)c1 ZINC000408888230 570065032 /nfs/dbraw/zinc/06/50/32/570065032.db2.gz UCYOAMAFDBQZHI-HXUWFJFHSA-N 0 0 468.347 4.979 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)NC1=S ZINC000408900971 570068400 /nfs/dbraw/zinc/06/84/00/570068400.db2.gz AXYKFRQHQIDPAE-LICLKQGHSA-N 0 0 491.396 4.784 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc32)C(=O)NC1=S ZINC000408901833 570068852 /nfs/dbraw/zinc/06/88/52/570068852.db2.gz HQPBCBSLTHOILF-XSFVSMFZSA-N 0 0 462.958 4.885 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000408902835 570069553 /nfs/dbraw/zinc/06/95/53/570069553.db2.gz RUGQQBZKOKHMCM-BOPFTXTBSA-N 0 0 474.298 4.671 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)C(=O)NC1=S ZINC000408903173 570069651 /nfs/dbraw/zinc/06/96/51/570069651.db2.gz VCKICLWHKSADIF-KGENOOAVSA-N 0 0 462.958 4.885 40 30 JJEBRN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 ZINC000408909879 570072176 /nfs/dbraw/zinc/07/21/76/570072176.db2.gz IRUUCVXEDYEUND-LSVOLYKQSA-N 0 0 457.555 4.916 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1C#N ZINC000408910964 570072622 /nfs/dbraw/zinc/07/26/22/570072622.db2.gz MIIKEOIXPJCNHL-ZRGSRPPYSA-N 0 0 451.870 4.939 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1OCC ZINC000408910828 570072655 /nfs/dbraw/zinc/07/26/55/570072655.db2.gz LOQAIHCDKCLVSV-MDIFQPDJSA-N 0 0 454.548 4.569 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Cl)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408911346 570072780 /nfs/dbraw/zinc/07/27/80/570072780.db2.gz NCOMCKZUTKRFPB-MSBDOUPJSA-N 0 0 460.939 4.768 40 30 JJEBRN CCOC(=O)COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br ZINC000408915562 570075241 /nfs/dbraw/zinc/07/52/41/570075241.db2.gz XYDHDJFLQCHCOP-UHFFFAOYSA-N 0 0 494.135 4.616 40 30 JJEBRN CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408928913 570079240 /nfs/dbraw/zinc/07/92/40/570079240.db2.gz FYMTXFTXTBWGGK-WXLONWKDSA-N 0 0 451.592 4.934 40 30 JJEBRN Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000408929536 570079381 /nfs/dbraw/zinc/07/93/81/570079381.db2.gz KRTQOOWHOIFOSP-VZNINJQSSA-N 0 0 487.629 4.868 40 30 JJEBRN CC/N=C1/S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1CC ZINC000408929647 570079403 /nfs/dbraw/zinc/07/94/03/570079403.db2.gz MAEXJFZAESIULS-NIQTYAIASA-N 0 0 450.314 4.929 40 30 JJEBRN C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408930170 570079564 /nfs/dbraw/zinc/07/95/64/570079564.db2.gz SVHFFDVGEDTKHP-JEBQXDLDSA-N 0 0 467.547 4.833 40 30 JJEBRN COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000408930275 570079610 /nfs/dbraw/zinc/07/96/10/570079610.db2.gz UVZLODNISPZJES-POHHJLCXSA-N 0 0 488.407 4.528 40 30 JJEBRN N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O ZINC000408931647 570080263 /nfs/dbraw/zinc/08/02/63/570080263.db2.gz OMQYZVRGFCEBMF-QRVIBDJDSA-N 0 0 487.512 4.951 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(F)cc1 ZINC000408965628 570087419 /nfs/dbraw/zinc/08/74/19/570087419.db2.gz WNWMZINEDCVXPF-RVROMCMOSA-N 0 0 468.291 4.760 40 30 JJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1Cl ZINC000408936562 570081536 /nfs/dbraw/zinc/08/15/36/570081536.db2.gz GPDOESFWVCJPLX-VGOFMYFVSA-N 0 0 483.689 4.848 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(F)cc1 ZINC000408937065 570081684 /nfs/dbraw/zinc/08/16/84/570081684.db2.gz MHBVLRYJWVXBQS-LZYBPNLTSA-N 0 0 481.261 4.724 40 30 JJEBRN C#CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC ZINC000408939008 570082194 /nfs/dbraw/zinc/08/21/94/570082194.db2.gz SVGBXJLKTRNRMB-STZFKDTASA-N 0 0 450.922 4.572 40 30 JJEBRN Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(I)o2)S1 ZINC000408951365 570084248 /nfs/dbraw/zinc/08/42/48/570084248.db2.gz IWFBJWJMBKSMET-GHXNOFRVSA-N 0 0 489.132 4.847 40 30 JJEBRN O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)c(I)o1 ZINC000408953406 570084459 /nfs/dbraw/zinc/08/44/59/570084459.db2.gz PIPOIBBNVPDCPF-XFFZJAGNSA-N 0 0 475.105 4.538 40 30 JJEBRN Cc1cc(C)cc(OCC(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)c1 ZINC000408958227 570085137 /nfs/dbraw/zinc/08/51/37/570085137.db2.gz XYBJFYAQQIMXLA-QGZVFWFLSA-N 0 0 472.401 4.838 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I ZINC000408960324 570085634 /nfs/dbraw/zinc/08/56/34/570085634.db2.gz DVYYFALBDFIJEG-LDADJPATSA-N 0 0 492.338 4.756 40 30 JJEBRN CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O ZINC000408963019 570086649 /nfs/dbraw/zinc/08/66/49/570086649.db2.gz XIJOTFRAQDCKJR-WOJGMQOQSA-N 0 0 475.364 4.591 40 30 JJEBRN CCOc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 ZINC000408964894 570087116 /nfs/dbraw/zinc/08/71/16/570087116.db2.gz TUCBHERESFAERS-RZZJTRJGSA-N 0 0 480.327 4.629 40 30 JJEBRN CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000408965648 570087361 /nfs/dbraw/zinc/08/73/61/570087361.db2.gz LEHAIUIQUMUBCV-MHWRWJLKSA-N 0 0 451.331 4.827 40 30 JJEBRN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408966005 570087493 /nfs/dbraw/zinc/08/74/93/570087493.db2.gz YOKFSHCBDQQRBK-BOPFTXTBSA-N 0 0 479.345 4.630 40 30 JJEBRN CCOC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1 ZINC000408967853 570088117 /nfs/dbraw/zinc/08/81/17/570088117.db2.gz SKOVWSSQEHSMHO-YDZHTSKRSA-N 0 0 451.439 4.533 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc(Br)c1OCC#N ZINC000408985050 570091999 /nfs/dbraw/zinc/09/19/99/570091999.db2.gz LASXBOSJVWMPFZ-WQRHYEAKSA-N 0 0 472.364 4.869 40 30 JJEBRN Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 ZINC000408987486 570092822 /nfs/dbraw/zinc/09/28/22/570092822.db2.gz BELNQHZZQHMGNR-UYRXBGFRSA-N 0 0 474.571 4.915 40 30 JJEBRN CCOC(=O)COc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000408995636 570095323 /nfs/dbraw/zinc/09/53/23/570095323.db2.gz CXJRETQKIKGQAQ-QNGOZBTKSA-N 0 0 497.569 4.571 40 30 JJEBRN Cc1ccccc1OCC(=O)N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]1(O)C(C)(C)C ZINC000409000712 570096320 /nfs/dbraw/zinc/09/63/20/570096320.db2.gz FNWLIRCHQYQESW-MRXNPFEDSA-N 0 0 458.374 4.530 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(C=NNc2ccc3ccccc3n2)cc1OC ZINC000409020326 570102760 /nfs/dbraw/zinc/10/27/60/570102760.db2.gz NYJDKHFRYZMSTL-JVWAILMASA-N 0 0 456.502 4.716 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409027366 570104916 /nfs/dbraw/zinc/10/49/16/570104916.db2.gz BHTQDLYQEVPIRM-UHFFFAOYSA-N 0 0 474.369 4.893 40 30 JJEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409029682 570105615 /nfs/dbraw/zinc/10/56/15/570105615.db2.gz AFJYFGMCUTWSMU-WMDMUMDLSA-N 0 0 469.313 4.896 40 30 JJEBRN COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC(C)C ZINC000409038482 570106972 /nfs/dbraw/zinc/10/69/72/570106972.db2.gz PDNSYZHDICFABC-TXNBCWFRSA-N 0 0 455.168 4.959 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O ZINC000409039317 570107116 /nfs/dbraw/zinc/10/71/16/570107116.db2.gz CMGYDYXVAVGLDZ-WOJGMQOQSA-N 0 0 493.297 4.679 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409040448 570107323 /nfs/dbraw/zinc/10/73/23/570107323.db2.gz XURVKSSKAMXDJU-ZXKDJJQISA-N 0 0 459.145 4.649 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O ZINC000409045471 570108547 /nfs/dbraw/zinc/10/85/47/570108547.db2.gz YRZDRTQWALIJGD-DEDYPNTBSA-N 0 0 484.961 4.734 40 30 JJEBRN C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I ZINC000409046819 570108976 /nfs/dbraw/zinc/10/89/76/570108976.db2.gz KTPAIXPLRBDGHP-HOEBFWFUSA-N 0 0 470.126 4.570 40 30 JJEBRN CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC ZINC000409048826 570109378 /nfs/dbraw/zinc/10/93/78/570109378.db2.gz XKSUNNTWVHRHDL-FINSYCMTSA-N 0 0 455.168 4.960 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O ZINC000409054622 570111177 /nfs/dbraw/zinc/11/11/77/570111177.db2.gz UNIHMPASVNBPNN-UYRXBGFRSA-N 0 0 476.323 4.716 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O ZINC000409058668 570113014 /nfs/dbraw/zinc/11/30/14/570113014.db2.gz SMFPWVKHRLKNKP-YBFXNURJSA-N 0 0 458.333 4.706 40 30 JJEBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000409065134 570116087 /nfs/dbraw/zinc/11/60/87/570116087.db2.gz HRPTUJMKBUODMI-FVOVHSBVSA-N 0 0 469.588 4.504 40 30 JJEBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000409068627 570117425 /nfs/dbraw/zinc/11/74/25/570117425.db2.gz BHOPLJXKDIEMGF-OHHQFBAHSA-N 0 0 472.522 4.888 40 30 JJEBRN C=CCOc1c(Br)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1OCC ZINC000409073946 570119271 /nfs/dbraw/zinc/11/92/71/570119271.db2.gz UXMQXIDVKNDCNR-LPYMAVHISA-N 0 0 459.369 4.842 40 30 JJEBRN COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N ZINC000409078429 570120832 /nfs/dbraw/zinc/12/08/32/570120832.db2.gz HUIHAOMUBBASSY-JJUBJSHISA-N 0 0 466.584 4.526 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)S1 ZINC000409083286 570122202 /nfs/dbraw/zinc/12/22/02/570122202.db2.gz NXTYSMORKLKIHD-ZHZULCJRSA-N 0 0 452.576 4.750 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409096745 570126972 /nfs/dbraw/zinc/12/69/72/570126972.db2.gz KLULTCAVZSBLKB-FEMWLQECSA-N 0 0 481.570 4.909 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(F)cc1 ZINC000409101625 570128663 /nfs/dbraw/zinc/12/86/63/570128663.db2.gz WPEVTDPVNVYNMF-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O ZINC000409106588 570130410 /nfs/dbraw/zinc/13/04/10/570130410.db2.gz OFCOKPOOYWAEIW-LFVJCYFKSA-N 0 0 486.549 4.926 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c2cccc3CC)C1=O ZINC000409124890 570137441 /nfs/dbraw/zinc/13/74/41/570137441.db2.gz BRRZQMPKZQVMSQ-XESZTULISA-N 0 0 451.592 4.827 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c2cccc3CC)C1=O ZINC000409124889 570137460 /nfs/dbraw/zinc/13/74/60/570137460.db2.gz BRRZQMPKZQVMSQ-RHTHQAGFSA-N 0 0 451.592 4.827 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000409125459 570137728 /nfs/dbraw/zinc/13/77/28/570137728.db2.gz MMWIIBMWEKSLQL-HXUWFJFHSA-N 0 0 457.885 4.522 40 30 JJEBRN Cc1cccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)c1 ZINC000409126092 570137942 /nfs/dbraw/zinc/13/79/42/570137942.db2.gz LEKDDSOSKQCRJS-UHFFFAOYSA-N 0 0 476.330 4.877 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000409126258 570138101 /nfs/dbraw/zinc/13/81/01/570138101.db2.gz NKVUTXMOOGARLG-HXUWFJFHSA-N 0 0 487.911 4.531 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000409126252 570138116 /nfs/dbraw/zinc/13/81/16/570138116.db2.gz NKVUTXMOOGARLG-FQEVSTJZSA-N 0 0 487.911 4.531 40 30 JJEBRN COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c2c(OC)cccc12 ZINC000409127081 570138407 /nfs/dbraw/zinc/13/84/07/570138407.db2.gz OXHKEBGBPSQTKL-UNOMPAQXSA-N 0 0 452.919 4.911 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C1=O ZINC000409127328 570138554 /nfs/dbraw/zinc/13/85/54/570138554.db2.gz JANAIWIOUXBERI-WOJGMQOQSA-N 0 0 475.314 4.645 40 30 JJEBRN COc1ccc(C(=O)Oc2ccccc2C=Nn2c(=O)c3ccccc3nc2-c2ccco2)cc1 ZINC000409131161 570140098 /nfs/dbraw/zinc/14/00/98/570140098.db2.gz NKUDAXMZQNYAJM-UHFFFAOYSA-N 0 0 465.465 4.767 40 30 JJEBRN CCOC(=O)Cn1cc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)c2ccccc21 ZINC000409131918 570140477 /nfs/dbraw/zinc/14/04/77/570140477.db2.gz PPXTXJJSIIJCGS-STZFKDTASA-N 0 0 476.554 4.748 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409132108 570140626 /nfs/dbraw/zinc/14/06/26/570140626.db2.gz LFPLAGFXBDSNCZ-PXLXIMEGSA-N 0 0 498.557 4.984 40 30 JJEBRN O=C(N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1)c1ccc(Cl)cc1 ZINC000409132143 570140652 /nfs/dbraw/zinc/14/06/52/570140652.db2.gz LLXFTGPICWGRGQ-WQRHYEAKSA-N 0 0 453.863 4.909 40 30 JJEBRN N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)cc1 ZINC000409139787 570143993 /nfs/dbraw/zinc/14/39/93/570143993.db2.gz BOIZAPSWDZEEHX-BRTCBXNNSA-N 0 0 459.596 4.941 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000409141226 570144740 /nfs/dbraw/zinc/14/47/40/570144740.db2.gz HHMQSHQLDNXVII-FQEVSTJZSA-N 0 0 457.885 4.522 40 30 JJEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(Br)cc1)C1c3ccccc3C2c2ccccc21 ZINC000409142832 570145319 /nfs/dbraw/zinc/14/53/19/570145319.db2.gz DOMIRKRJTVPOKM-FQFCRJGYSA-N 0 0 457.327 4.675 40 30 JJEBRN CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OCC ZINC000409143488 570145753 /nfs/dbraw/zinc/14/57/53/570145753.db2.gz FIJBEPMAXUDPFL-DVKISJPDSA-N 0 0 466.537 4.710 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409144411 570146092 /nfs/dbraw/zinc/14/60/92/570146092.db2.gz JZZQVUOPAOVAIO-QGZVFWFLSA-N 0 0 480.767 4.934 40 30 JJEBRN COc1ccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)cc1 ZINC000409145263 570146468 /nfs/dbraw/zinc/14/64/68/570146468.db2.gz PWHLVQATZKPYQR-UHFFFAOYSA-N 0 0 492.329 4.577 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br ZINC000409147892 570147908 /nfs/dbraw/zinc/14/79/08/570147908.db2.gz WSWJSCRREZSQJB-BOPFTXTBSA-N 0 0 475.751 4.515 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OC)c1OC ZINC000409151831 570149412 /nfs/dbraw/zinc/14/94/12/570149412.db2.gz CGXBLRNTTLGCDO-MOSHPQCFSA-N 0 0 466.559 4.724 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 ZINC000409152723 570149653 /nfs/dbraw/zinc/14/96/53/570149653.db2.gz LBIZBQSLZZGJQC-OYKKKHCWSA-N 0 0 499.548 4.821 40 30 JJEBRN CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409152741 570149661 /nfs/dbraw/zinc/14/96/61/570149661.db2.gz JWCYPVBNBIPXFI-BVGVAWRYSA-N 0 0 479.602 4.570 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OC ZINC000409155191 570150340 /nfs/dbraw/zinc/15/03/40/570150340.db2.gz CMWKTDICCBDZJC-RQZCQDPDSA-N 0 0 459.321 4.574 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 ZINC000409161804 570152241 /nfs/dbraw/zinc/15/22/41/570152241.db2.gz AZLXRNQNCZWORE-LDADJPATSA-N 0 0 473.348 4.689 40 30 JJEBRN CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409165335 570153141 /nfs/dbraw/zinc/15/31/41/570153141.db2.gz WROYIOKALKSQLT-VCHYOVAHSA-N 0 0 473.348 4.965 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OCC)c1OC ZINC000409165636 570153237 /nfs/dbraw/zinc/15/32/37/570153237.db2.gz AMMWUEWQNFNBPW-KGENOOAVSA-N 0 0 482.558 4.506 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OCC)c1OC ZINC000409165690 570153282 /nfs/dbraw/zinc/15/32/82/570153282.db2.gz AYCHAVFOTZMINC-KGENOOAVSA-N 0 0 466.559 4.806 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC ZINC000409167187 570153667 /nfs/dbraw/zinc/15/36/67/570153667.db2.gz HSOJELXDXWUSQW-XDHOZWIPSA-N 0 0 458.923 4.588 40 30 JJEBRN COc1cc(OC)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br ZINC000409167789 570153874 /nfs/dbraw/zinc/15/38/74/570153874.db2.gz NEMTXVDSHSGZKV-QGMBQPNBSA-N 0 0 459.321 4.574 40 30 JJEBRN COc1cc(C)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1C(C)C ZINC000409167926 570153876 /nfs/dbraw/zinc/15/38/76/570153876.db2.gz KIHRKVRREZMXCO-VEDQWSTJSA-N 0 0 493.629 4.833 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OC ZINC000409170247 570154660 /nfs/dbraw/zinc/15/46/60/570154660.db2.gz UYSDFQBHJAFMKL-KGENOOAVSA-N 0 0 466.559 4.806 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409174004 570156045 /nfs/dbraw/zinc/15/60/45/570156045.db2.gz PKDWSLLMSSUMLM-KEBDBYFISA-N 0 0 483.343 4.578 40 30 JJEBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1 ZINC000409175411 570156619 /nfs/dbraw/zinc/15/66/19/570156619.db2.gz YTCKJWUOYPRTSN-YDZHTSKRSA-N 0 0 471.538 4.989 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(OC)c1OC ZINC000409181478 570159428 /nfs/dbraw/zinc/15/94/28/570159428.db2.gz BHTYKJGSZTWAEV-STZFKDTASA-N 0 0 466.559 4.670 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)c(C#N)c1C ZINC000409193668 570162858 /nfs/dbraw/zinc/16/28/58/570162858.db2.gz KNFLBIWDDPMVCT-UHFFFAOYSA-N 0 0 490.010 4.768 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1C#N ZINC000409200673 570165176 /nfs/dbraw/zinc/16/51/76/570165176.db2.gz JOLGRXKNWZFISX-FSJBWODESA-N 0 0 494.569 4.771 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc43)C2=O)cc(OC)c1O ZINC000409210013 570169153 /nfs/dbraw/zinc/16/91/53/570169153.db2.gz JCVKTOLBQCEYLX-HMAPJEAMSA-N 0 0 474.538 4.958 40 30 JJEBRN CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409210276 570169289 /nfs/dbraw/zinc/16/92/89/570169289.db2.gz JAVVQHAYNQNMQK-YSUUHWHMSA-N 0 0 480.542 4.524 40 30 JJEBRN CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I ZINC000409218127 570173447 /nfs/dbraw/zinc/17/34/47/570173447.db2.gz SSFLFYWMMCZPDJ-FBPBHIITSA-N 0 0 458.365 4.779 40 30 JJEBRN Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 ZINC000409220026 570174038 /nfs/dbraw/zinc/17/40/38/570174038.db2.gz XOWINGUZPWKTPM-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O ZINC000409243385 570182963 /nfs/dbraw/zinc/18/29/63/570182963.db2.gz WADZNFXIALXIKQ-DMMFFJLOSA-N 0 0 486.597 4.731 40 30 JJEBRN COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O ZINC000409246529 570184480 /nfs/dbraw/zinc/18/44/80/570184480.db2.gz CJCKKRNKFYWOAO-RQZCQDPDSA-N 0 0 495.782 4.854 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1Br ZINC000409255256 570186811 /nfs/dbraw/zinc/18/68/11/570186811.db2.gz YPLLYODCOVMHHP-UKTHLTGXSA-N 0 0 459.159 4.670 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cccc1OC ZINC000408535158 570189724 /nfs/dbraw/zinc/18/97/24/570189724.db2.gz UXQFFPIUYXKFQF-OCKHKDLRSA-N 0 0 459.907 4.879 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1OC(C)=O ZINC000409275602 570189816 /nfs/dbraw/zinc/18/98/16/570189816.db2.gz KMIUGKBLFWWTGE-UHFFFAOYSA-N 0 0 459.546 4.989 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 ZINC000409277281 570190138 /nfs/dbraw/zinc/19/01/38/570190138.db2.gz AOHPSRHGIHVHIQ-UHFFFAOYSA-N 0 0 451.324 4.527 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(Cl)c1 ZINC000409278538 570190369 /nfs/dbraw/zinc/19/03/69/570190369.db2.gz DOZDKIBLJQYMPH-UHFFFAOYSA-N 0 0 483.149 4.836 40 30 JJEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC#N)cc1 ZINC000409279221 570190719 /nfs/dbraw/zinc/19/07/19/570190719.db2.gz GHWCIWIVBJUNQB-UHFFFAOYSA-N 0 0 490.361 4.660 40 30 JJEBRN CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC ZINC000409279581 570190810 /nfs/dbraw/zinc/19/08/10/570190810.db2.gz HVVYLHCSYKWRPP-UHFFFAOYSA-N 0 0 495.171 4.519 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1Cl ZINC000409280190 570190909 /nfs/dbraw/zinc/19/09/09/570190909.db2.gz ATQCFMWUVCIQDX-UHFFFAOYSA-N 0 0 458.743 4.830 40 30 JJEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409280833 570191115 /nfs/dbraw/zinc/19/11/15/570191115.db2.gz LCVCWGQNZIXPEK-UHFFFAOYSA-N 0 0 467.481 4.634 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409281372 570191332 /nfs/dbraw/zinc/19/13/32/570191332.db2.gz MCIHPZPWONLTDN-KRWDZBQOSA-N 0 0 492.532 4.565 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409281791 570191421 /nfs/dbraw/zinc/19/14/21/570191421.db2.gz LWMCHFIPMIIGGJ-UHFFFAOYSA-N 0 0 457.347 4.904 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl ZINC000409281781 570191466 /nfs/dbraw/zinc/19/14/66/570191466.db2.gz LUOFDLDPASJSKI-UHFFFAOYSA-N 0 0 479.161 4.922 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc1 ZINC000409281682 570191468 /nfs/dbraw/zinc/19/14/68/570191468.db2.gz NTPHWHXODNQXBQ-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(OC)c1 ZINC000409282251 570191542 /nfs/dbraw/zinc/19/15/42/570191542.db2.gz OGJIIHLAXURXFE-UHFFFAOYSA-N 0 0 492.757 4.581 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409282453 570191550 /nfs/dbraw/zinc/19/15/50/570191550.db2.gz GXNBKNUVQIQTRK-QGZVFWFLSA-N 0 0 492.532 4.565 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1[N+](=O)[O-] ZINC000409283221 570191784 /nfs/dbraw/zinc/19/17/84/570191784.db2.gz OPSGOSJCAQEGAQ-UHFFFAOYSA-N 0 0 485.338 4.812 40 30 JJEBRN CC(C)OC(=O)COc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409283259 570191792 /nfs/dbraw/zinc/19/17/92/570191792.db2.gz RTYWUMNIPWUYFN-UHFFFAOYSA-N 0 0 490.604 4.723 40 30 JJEBRN COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1 ZINC000409283232 570191822 /nfs/dbraw/zinc/19/18/22/570191822.db2.gz RONBJFGOQTWFOB-UHFFFAOYSA-N 0 0 478.346 4.937 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409283531 570191889 /nfs/dbraw/zinc/19/18/89/570191889.db2.gz JHENIEWQXJIVLQ-UHFFFAOYSA-N 0 0 495.457 4.906 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCC#N)cc21 ZINC000409285290 570192340 /nfs/dbraw/zinc/19/23/40/570192340.db2.gz NDWQHCXRXACPOJ-UHFFFAOYSA-N 0 0 493.523 4.669 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)CC ZINC000409285295 570192367 /nfs/dbraw/zinc/19/23/67/570192367.db2.gz WEYSYVMARZCLTO-CQSZACIVSA-N 0 0 458.356 4.790 40 30 JJEBRN C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC ZINC000409286221 570192612 /nfs/dbraw/zinc/19/26/12/570192612.db2.gz ZHSQUBCCBNLQAU-UHFFFAOYSA-N 0 0 470.367 4.739 40 30 JJEBRN N#CCOc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409289499 570193525 /nfs/dbraw/zinc/19/35/25/570193525.db2.gz NDMOKABVCGGDNH-UHFFFAOYSA-N 0 0 465.897 4.790 40 30 JJEBRN CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(N)=O)cc1C(C)C ZINC000409291017 570194016 /nfs/dbraw/zinc/19/40/16/570194016.db2.gz OFHVEFZJSZZBKZ-UHFFFAOYSA-N 0 0 498.583 4.640 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc(OC)c1OC(C)=O ZINC000409297178 570195702 /nfs/dbraw/zinc/19/57/02/570195702.db2.gz KIWLGWUKJMWBKD-UHFFFAOYSA-N 0 0 483.480 4.634 40 30 JJEBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408553145 570195749 /nfs/dbraw/zinc/19/57/49/570195749.db2.gz XXYIOIDBDADQCE-CIAFOILYSA-N 0 0 494.642 4.565 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OCC ZINC000409298180 570195935 /nfs/dbraw/zinc/19/59/35/570195935.db2.gz NSBDDVNZUHBCHM-UHFFFAOYSA-N 0 0 468.351 4.575 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cccc1OC ZINC000409298002 570195939 /nfs/dbraw/zinc/19/59/39/570195939.db2.gz MAKMSEHERWVMTC-UHFFFAOYSA-N 0 0 458.356 4.746 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409299176 570196140 /nfs/dbraw/zinc/19/61/40/570196140.db2.gz YWUCRHDIVISOJT-MRXNPFEDSA-N 0 0 467.953 4.920 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(OC)c1O ZINC000409302891 570197252 /nfs/dbraw/zinc/19/72/52/570197252.db2.gz GXMWCPPFMMBKAI-UHFFFAOYSA-N 0 0 470.367 4.781 40 30 JJEBRN COc1cc(Br)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1O ZINC000409307136 570198334 /nfs/dbraw/zinc/19/83/34/570198334.db2.gz SXVOGXSSQBVAAC-UHFFFAOYSA-N 0 0 495.171 4.641 40 30 JJEBRN C=CCOc1cc(N(C)C)ccc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O ZINC000409309299 570198835 /nfs/dbraw/zinc/19/88/35/570198835.db2.gz FFMGDQXSHMOVPY-UHFFFAOYSA-N 0 0 469.383 4.625 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC#N)c3)cc21 ZINC000409309008 570198852 /nfs/dbraw/zinc/19/88/52/570198852.db2.gz ZZHQQVPURNFJMZ-UHFFFAOYSA-N 0 0 450.454 4.603 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1OCC ZINC000409310797 570199026 /nfs/dbraw/zinc/19/90/26/570199026.db2.gz WMWYMGQUWPZBFU-INIZCTEOSA-N 0 0 482.378 4.965 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N ZINC000409312220 570199365 /nfs/dbraw/zinc/19/93/65/570199365.db2.gz KEWPOPQTJSPDDK-OAHLLOKOSA-N 0 0 482.382 4.523 40 30 JJEBRN CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OCC(=O)OC ZINC000409312574 570199382 /nfs/dbraw/zinc/19/93/82/570199382.db2.gz MHOPUGMPVCKPOJ-YVLHZVERSA-N 0 0 496.322 4.571 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC ZINC000409314395 570199861 /nfs/dbraw/zinc/19/98/61/570199861.db2.gz GALAKJAQGZNYHJ-UHFFFAOYSA-N 0 0 471.399 4.849 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)ccc1OC(C)=O ZINC000409318764 570200740 /nfs/dbraw/zinc/20/07/40/570200740.db2.gz ZKCQGLJBQCKJPE-CQSZACIVSA-N 0 0 486.366 4.879 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC ZINC000409319587 570200890 /nfs/dbraw/zinc/20/08/90/570200890.db2.gz IVLAZJHDAGJUDC-UHFFFAOYSA-N 0 0 479.172 4.765 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC ZINC000409319845 570201011 /nfs/dbraw/zinc/20/10/11/570201011.db2.gz MNWJCANSARIXCZ-AWEZNQCLSA-N 0 0 457.372 4.629 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)ccc1O ZINC000409322849 570201469 /nfs/dbraw/zinc/20/14/69/570201469.db2.gz YHFAIPSYXBOUPB-UHFFFAOYSA-N 0 0 456.340 4.803 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 ZINC000409324487 570201800 /nfs/dbraw/zinc/20/18/00/570201800.db2.gz SUMFFZQENQBXKK-UHFFFAOYSA-N 0 0 479.718 4.564 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O ZINC000409327428 570202525 /nfs/dbraw/zinc/20/25/25/570202525.db2.gz TWCJLQSTXLTDFI-AWEZNQCLSA-N 0 0 485.382 4.546 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC ZINC000409327904 570202729 /nfs/dbraw/zinc/20/27/29/570202729.db2.gz XWDAPZCARSDGCS-UHFFFAOYSA-N 0 0 473.327 4.691 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000409327961 570202765 /nfs/dbraw/zinc/20/27/65/570202765.db2.gz OGWBKNLFBOWWRV-BKUYFWCQSA-N 0 0 466.559 4.928 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC ZINC000408572436 570204977 /nfs/dbraw/zinc/20/49/77/570204977.db2.gz RDUCJZYMZGBDRX-QHCPKHFHSA-N 0 0 466.563 4.713 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C ZINC000257500414 291534280 /nfs/dbraw/zinc/53/42/80/291534280.db2.gz OCUONUXNKYDHKY-YZVLRSLNSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccccc2I)c1C#N ZINC000001435569 194120297 /nfs/dbraw/zinc/12/02/97/194120297.db2.gz WANYVLBRRRKFNL-UHFFFAOYSA-N 0 0 477.249 4.616 40 30 JJEBRN CCOC(=O)c1c(CC)c(C)sc1NC(=O)CO/N=C/c1c(C)nn(-c2ccccc2)c1Cl ZINC000003290226 194266603 /nfs/dbraw/zinc/26/66/03/194266603.db2.gz SGYUHASQYBRAPU-BRJLIKDPSA-N 0 0 488.997 4.932 40 30 JJEBRN C=CCn1c2nnc(S[C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)n2c2ccccc2c1=O ZINC000003292061 194267966 /nfs/dbraw/zinc/26/79/66/194267966.db2.gz ZMMPDHVRSQLFJM-LBPRGKRZSA-N 0 0 474.373 4.656 40 30 JJEBRN CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004761170 194395951 /nfs/dbraw/zinc/39/59/51/194395951.db2.gz XRDBPSYUBHRSQJ-XPEQFSOGSA-N 0 0 494.632 4.632 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 ZINC000004764692 194396966 /nfs/dbraw/zinc/39/69/66/194396966.db2.gz MUWPSNOHIWEFDT-AECOYVPUSA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC ZINC000004765646 194397146 /nfs/dbraw/zinc/39/71/46/194397146.db2.gz MSFXWHOCPARKPN-OHOZJJFFSA-N 0 0 481.589 4.574 40 30 JJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(F)c(Cl)c1 ZINC000012601910 195047025 /nfs/dbraw/zinc/04/70/25/195047025.db2.gz FQGWWVWDAINVRW-YPYXJLKGSA-N 0 0 479.961 4.867 40 30 JJEBRN C=CCOc1c(Br)cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1Br ZINC000058865925 195385700 /nfs/dbraw/zinc/38/57/00/195385700.db2.gz IHCMFHIZHNSATA-UHFFFAOYSA-N 0 0 472.129 4.530 40 30 JJEBRN CCOc1ccccc1[C@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 ZINC000058884162 195386254 /nfs/dbraw/zinc/38/62/54/195386254.db2.gz AMXMMHSUQLQKNS-GUKAZZPRSA-N 0 0 458.518 4.761 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OC ZINC000059106054 195389039 /nfs/dbraw/zinc/38/90/39/195389039.db2.gz CPWBVNVOUWAESP-MHWRWJLKSA-N 0 0 498.317 4.729 40 30 JJEBRN Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000059138771 195392133 /nfs/dbraw/zinc/39/21/33/195392133.db2.gz WIWBEXVYMUYUAR-KGENOOAVSA-N 0 0 484.581 4.915 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OCC(F)(F)[C@H](F)CF ZINC000059417110 195399352 /nfs/dbraw/zinc/39/93/52/195399352.db2.gz GILKHMPKJBZELA-MRXNPFEDSA-N 0 0 484.324 4.953 40 30 JJEBRN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc2c3c(cccc31)CC2 ZINC000059417930 195399948 /nfs/dbraw/zinc/39/99/48/195399948.db2.gz PBSLYJNTDAMHLP-ZCTHSVRISA-N 0 0 455.610 4.940 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)CCCC3 ZINC000059433768 195401933 /nfs/dbraw/zinc/40/19/33/195401933.db2.gz YPJIOKGAMBMGHL-LGJNPRDNSA-N 0 0 460.515 4.706 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1OC ZINC000059474912 195404292 /nfs/dbraw/zinc/40/42/92/195404292.db2.gz NRBLJPLLASNUJE-UVHMKAGCSA-N 0 0 491.341 4.904 40 30 JJEBRN C=CCOc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 ZINC000059566444 195410249 /nfs/dbraw/zinc/41/02/49/195410249.db2.gz SWGKGWYSWFWHCB-QCCZVWFUSA-N 0 0 470.529 4.927 40 30 JJEBRN CN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000102405740 130126847 /nfs/dbraw/zinc/12/68/47/130126847.db2.gz PSWSSYPUWKEDRC-CYNURGJPSA-N 0 0 452.761 4.693 40 30 JJEBRN C[C@@H]1CCC[C@@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000102739136 130284158 /nfs/dbraw/zinc/28/41/58/130284158.db2.gz GUUJHPDRNDMCKM-RTYDYXAVSA-N 0 0 466.500 4.621 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(C)c(C)c2)cc1 ZINC000102947745 130423699 /nfs/dbraw/zinc/42/36/99/130423699.db2.gz YJASKBLXNOSBOC-BYCLXTJYSA-N 0 0 475.614 4.941 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000035898272 520208985 /nfs/dbraw/zinc/20/89/85/520208985.db2.gz PXCPIHNNBYKNEU-XTDINYQCSA-N 0 0 466.361 4.560 40 30 JJEBRN CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000036629036 520335578 /nfs/dbraw/zinc/33/55/78/520335578.db2.gz FSCITOJTDLMANM-LFYBBSHMSA-N 0 0 460.509 4.607 40 30 JJEBRN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(NC(N)=S)cc2)c1O ZINC000016688126 520649385 /nfs/dbraw/zinc/64/93/85/520649385.db2.gz WGCATXVVVPRAPV-DNTJNYDQSA-N 0 0 473.190 4.722 40 30 JJEBRN CCOc1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc4ccccc43)[nH]2)cc1 ZINC000009695133 520853501 /nfs/dbraw/zinc/85/35/01/520853501.db2.gz SFKOXGQZCVBUFY-PCLIKHOPSA-N 0 0 460.563 4.924 40 30 JJEBRN CCOc1ccccc1/N=C/N(c1ccccc1OCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016693416 521450736 /nfs/dbraw/zinc/45/07/36/521450736.db2.gz YWZDRHUGEKSROG-JJIBRWJFSA-N 0 0 469.519 4.948 40 30 JJEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504386 521479050 /nfs/dbraw/zinc/47/90/50/521479050.db2.gz FDBPJRXLRTZVTL-DGACYOFESA-N 0 0 458.605 4.517 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n32)c(C#N)c1C ZINC000006089437 521612976 /nfs/dbraw/zinc/61/29/76/521612976.db2.gz QHDHJQYQAQOWKL-UHFFFAOYSA-N 0 0 493.614 4.957 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C ZINC000006552194 521613101 /nfs/dbraw/zinc/61/31/01/521613101.db2.gz VREONHNIBGATST-UHFFFAOYSA-N 0 0 496.492 4.905 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000002806180 521710198 /nfs/dbraw/zinc/71/01/98/521710198.db2.gz RLEJERCRTRWKFV-XORNHQRDSA-N 0 0 485.646 4.719 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000035877287 521710209 /nfs/dbraw/zinc/71/02/09/521710209.db2.gz ZVYXALBLXASFEL-CFJRQAHESA-N 0 0 493.625 4.749 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000035898371 522237751 /nfs/dbraw/zinc/23/77/51/522237751.db2.gz GZDYJSCEGYKXBI-RWEYRTKBSA-N 0 0 479.495 4.660 40 30 JJEBRN COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001436617 522893683 /nfs/dbraw/zinc/89/36/83/522893683.db2.gz VFYFLNREYJZGRD-IBGZPJMESA-N 0 0 487.434 4.568 40 30 JJEBRN COc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000006137146 522916036 /nfs/dbraw/zinc/91/60/36/522916036.db2.gz BJRXPDJOIGRZCA-XMMPIXPASA-N 0 0 462.546 4.652 40 30 JJEBRN COc1cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000015134753 522932883 /nfs/dbraw/zinc/93/28/83/522932883.db2.gz XJVNJTZWKCYNOX-PFBJBMPXSA-N 0 0 491.547 4.997 40 30 JJEBRN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C\c5ccccc5Cl)nn4cnc32)cc1 ZINC000095101267 523311253 /nfs/dbraw/zinc/31/12/53/523311253.db2.gz MHOCFVDBPPZOTD-PPDIBHTLSA-N 0 0 460.925 4.898 40 30 JJEBRN COc1ccc(/C=N/c2ccc(Br)cc2[C@@H]([NH2+]CC(=O)[O-])c2ccccc2)cc1 ZINC000016215970 523453056 /nfs/dbraw/zinc/45/30/56/523453056.db2.gz IKJXWIBROSBOOV-HBAGGBEISA-N 0 0 453.336 4.972 40 30 JJEBRN COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000022573192 523492439 /nfs/dbraw/zinc/49/24/39/523492439.db2.gz NAPKPXIARVGPJD-SNVBAGLBSA-N 0 0 464.410 4.642 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000035913029 523944021 /nfs/dbraw/zinc/94/40/21/523944021.db2.gz BIVNNKYGOZFJEW-CHVDNLQBSA-N 0 0 450.535 4.713 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C ZINC000035913026 523944237 /nfs/dbraw/zinc/94/42/37/523944237.db2.gz FGGYJJIADFVKEI-AECOYVPUSA-N 0 0 450.535 4.713 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 ZINC000009836738 523944568 /nfs/dbraw/zinc/94/45/68/523944568.db2.gz QXIRLBSFTVBOHY-RHZWSATBSA-N 0 0 471.351 4.689 40 30 JJEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 ZINC000009312669 524006580 /nfs/dbraw/zinc/00/65/80/524006580.db2.gz VOTTZFITOVUVPP-MGDCHWCSSA-N 0 0 479.492 4.528 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000008662619 524170239 /nfs/dbraw/zinc/17/02/39/524170239.db2.gz HMOCEAVSJNUFLR-FQEVSTJZSA-N 0 0 465.303 4.636 40 30 JJEBRN Cc1ccc(S(=O)(=O)/N=C2\S/C(=N\c3ccc([N+](=O)[O-])cc3)N2c2ccccc2)cc1 ZINC000004235221 525483746 /nfs/dbraw/zinc/48/37/46/525483746.db2.gz IHEFZXSFIQBAIA-YEUCEMRASA-N 0 0 452.517 4.889 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634921 526400647 /nfs/dbraw/zinc/40/06/47/526400647.db2.gz ABYHMSIFPMVWRM-SDPPVLNASA-N 0 0 494.988 4.931 40 30 JJEBRN CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825180 553787762 /nfs/dbraw/zinc/78/77/62/553787762.db2.gz ZTQLGNIFKPMGLG-JPJGIZCJSA-N 0 0 460.917 4.861 40 30 JJEBRN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1 ZINC000000892296 553829780 /nfs/dbraw/zinc/82/97/80/553829780.db2.gz AOQGXMNTLVSFJO-UHFFFAOYSA-N 0 0 459.571 4.555 40 30 JJEBRN N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(Cc2ccc(Br)cc2)C1=O ZINC000001097037 553906896 /nfs/dbraw/zinc/90/68/96/553906896.db2.gz QHKVWIJWJCTBHZ-LPYMAVHISA-N 0 0 488.341 4.993 40 30 JJEBRN Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2C(=O)c1cccc(COCC(F)(F)C(F)F)c1 ZINC000002741150 554321951 /nfs/dbraw/zinc/32/19/51/554321951.db2.gz YNWZKFOXKGQZCE-CQSZACIVSA-N 0 0 453.358 4.762 40 30 JJEBRN N#Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 ZINC000002798770 554351888 /nfs/dbraw/zinc/35/18/88/554351888.db2.gz AEAKWOHCFUEJCY-UHFFFAOYSA-N 0 0 472.448 4.884 40 30 JJEBRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000004995379 554484988 /nfs/dbraw/zinc/48/49/88/554484988.db2.gz YJXDGWUNRYLINJ-UTFFKMCCSA-N 0 0 482.573 4.561 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(/C=C/c4ccc(Cl)cc4)c23)cc1 ZINC000008296344 554564812 /nfs/dbraw/zinc/56/48/12/554564812.db2.gz DFKUMPLXYPRWOD-XSFJZEEFSA-N 0 0 455.945 4.803 40 30 biogenic,in-vitro JJEBRN CCCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811881 554692997 /nfs/dbraw/zinc/69/29/97/554692997.db2.gz DAHMAKZGDWRZNX-SRZZPIQSSA-N 0 0 458.727 4.866 40 30 JJEBRN COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000008831571 554723023 /nfs/dbraw/zinc/72/30/23/554723023.db2.gz WZQUAXRCEDWJDB-AWEZNQCLSA-N 0 0 457.621 4.915 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008918621 554815336 /nfs/dbraw/zinc/81/53/36/554815336.db2.gz ZJCXWOWYLYXMPD-CJTLBTNESA-N 0 0 465.638 4.784 40 30 JJEBRN COc1ccc(/C=C/C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC ZINC000013302430 555373342 /nfs/dbraw/zinc/37/33/42/555373342.db2.gz NXZOIEWXLWQLJY-ARQDXTDBSA-N 0 0 478.346 4.711 40 30 JJEBRN C=CCN1c2ccccc2[C@]2(C1=O)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 ZINC000013635393 555544579 /nfs/dbraw/zinc/54/45/79/555544579.db2.gz CYDZRCWXDAYNOD-MUUNZHRXSA-N 0 0 454.574 4.845 40 30 JJEBRN C=CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119077 555629596 /nfs/dbraw/zinc/62/95/96/555629596.db2.gz HKIPFDJBXFDLMK-WSDLNYQXSA-N 0 0 456.711 4.642 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1OCC ZINC000013879713 555638195 /nfs/dbraw/zinc/63/81/95/555638195.db2.gz KMZQETUZBAEEMR-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Br)cc1 ZINC000014081389 555681483 /nfs/dbraw/zinc/68/14/83/555681483.db2.gz FZFYILVOROZLCH-UHFFFAOYSA-N 0 0 459.369 4.633 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000014133404 555701517 /nfs/dbraw/zinc/70/15/17/555701517.db2.gz WTAIKLCQOJLOFB-UHFFFAOYSA-N 0 0 480.590 4.513 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000014133378 555701546 /nfs/dbraw/zinc/70/15/46/555701546.db2.gz AVSPPDNNJYBWPE-UHFFFAOYSA-N 0 0 452.580 4.735 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000014134255 555702700 /nfs/dbraw/zinc/70/27/00/555702700.db2.gz OZSNRZDEFQEBEK-UHFFFAOYSA-N 0 0 457.625 4.971 40 30 JJEBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000014152754 555708429 /nfs/dbraw/zinc/70/84/29/555708429.db2.gz ZKIFLPZSSFENAU-UHFFFAOYSA-N 0 0 462.362 4.786 40 30 JJEBRN COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000014163318 555717153 /nfs/dbraw/zinc/71/71/53/555717153.db2.gz NUORVLBZCUCUCC-RUZDIDTESA-N 0 0 480.561 4.502 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020239837 555734577 /nfs/dbraw/zinc/73/45/77/555734577.db2.gz GHPRYFLZGUJKLP-UHFFFAOYSA-N 0 0 474.369 4.893 40 30 JJEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271503 555766342 /nfs/dbraw/zinc/76/63/42/555766342.db2.gz XLRNVZWIZUXUEW-ZDUSSCGKSA-N 0 0 472.592 4.814 40 30 JJEBRN Cc1sc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C ZINC000014276420 555783641 /nfs/dbraw/zinc/78/36/41/555783641.db2.gz XZZPZXRTKNKUCV-UHFFFAOYSA-N 0 0 475.764 4.621 40 30 JJEBRN C#CCn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014408363 555809247 /nfs/dbraw/zinc/80/92/47/555809247.db2.gz PEJKUSAKXGWZQP-GIBKVHAFSA-N 0 0 455.517 4.501 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(Br)cc1 ZINC000021996414 555860223 /nfs/dbraw/zinc/86/02/23/555860223.db2.gz MLLWPNHRUTWTAW-UHFFFAOYSA-N 0 0 488.367 4.841 40 30 JJEBRN COc1ccc(-c2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)[n-]c(=O)c2C#N)cc1 ZINC000022713770 555946860 /nfs/dbraw/zinc/94/68/60/555946860.db2.gz XZCSZZDHQWKWMR-UHFFFAOYSA-N 0 0 477.568 4.641 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)cc1 ZINC000012529144 555998379 /nfs/dbraw/zinc/99/83/79/555998379.db2.gz PKXIGVCWDWUKMH-DHRITJCHSA-N 0 0 494.451 4.869 40 30 JJEBRN CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000012542496 556017692 /nfs/dbraw/zinc/01/76/92/556017692.db2.gz LZSVKGQCXCTLIO-GGBVODQZSA-N 0 0 479.602 4.587 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000023253712 556035127 /nfs/dbraw/zinc/03/51/27/556035127.db2.gz ZCYTVRQTKUZOTD-FQEVSTJZSA-N 0 0 450.652 4.527 40 30 JJEBRN CCOc1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562837 556057409 /nfs/dbraw/zinc/05/74/09/556057409.db2.gz FWUDCPZFLNOHNP-OEAKJJBVSA-N 0 0 474.926 4.894 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920265 556067627 /nfs/dbraw/zinc/06/76/27/556067627.db2.gz AZTNKKVFBKTLML-DEOSSOPVSA-N 0 0 493.581 4.985 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccco3)c2c1 ZINC000015920310 556067815 /nfs/dbraw/zinc/06/78/15/556067815.db2.gz HGDFXAFHTAOWEQ-DEOSSOPVSA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccs3)c2c1 ZINC000015920384 556068429 /nfs/dbraw/zinc/06/84/29/556068429.db2.gz TWXHYJNBBJYQAI-RUZDIDTESA-N 0 0 472.566 4.988 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccco3)c2c1 ZINC000015920433 556068876 /nfs/dbraw/zinc/06/88/76/556068876.db2.gz AXYCMTMAOCYSER-DEOSSOPVSA-N 0 0 456.498 4.899 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1 ZINC000015920462 556069123 /nfs/dbraw/zinc/06/91/23/556069123.db2.gz ZQQDWLOXFBDKBN-SANMLTNESA-N 0 0 497.551 4.791 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccco2)cc1 ZINC000015920459 556069216 /nfs/dbraw/zinc/06/92/16/556069216.db2.gz RCOKIRXIWRYUJK-RUZDIDTESA-N 0 0 486.524 4.989 40 30 JJEBRN N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 ZINC000012847032 556117564 /nfs/dbraw/zinc/11/75/64/556117564.db2.gz LPENBAUXEGFUGN-UWJYYQICSA-N 0 0 483.450 4.981 40 30 JJEBRN O/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/O)c1ccncc1)c1ccncc1 ZINC000017142305 556224709 /nfs/dbraw/zinc/22/47/09/556224709.db2.gz JOYZNYDIRJRQAE-QCOHSWCKSA-N 0 0 467.316 4.569 40 30 JJEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000026119233 556248271 /nfs/dbraw/zinc/24/82/71/556248271.db2.gz IKPKWZIOZPKEQV-UHFFFAOYSA-N 0 0 460.621 4.646 40 30 JJEBRN O=C1C(Cl)=CC(=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)C=C1Cl ZINC000026787057 556263815 /nfs/dbraw/zinc/26/38/15/556263815.db2.gz UQMJXTHUNYTDGS-LYBHJNIJSA-N 0 0 453.734 4.745 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000017721517 556264560 /nfs/dbraw/zinc/26/45/60/556264560.db2.gz GRTNHQVVXHXDBT-RUZDIDTESA-N 0 0 473.525 4.533 40 30 JJEBRN Cc1ccc(C)c(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)c1 ZINC000030295649 556365031 /nfs/dbraw/zinc/36/50/31/556365031.db2.gz VEURXHFEVGGNCS-MXAYSNPKSA-N 0 0 472.380 4.821 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000032109603 556419517 /nfs/dbraw/zinc/41/95/17/556419517.db2.gz ISTFTXJQIZISFO-HMAPJEAMSA-N 0 0 487.581 4.659 40 30 JJEBRN CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000032115052 556421843 /nfs/dbraw/zinc/42/18/43/556421843.db2.gz LWWVWCBKMVCSAO-WSDLNYQXSA-N 0 0 484.188 4.903 40 30 JJEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)c1 ZINC000032504364 556438621 /nfs/dbraw/zinc/43/86/21/556438621.db2.gz OTYAKZXRQYLDCT-SJPQPCSQSA-N 0 0 492.622 4.631 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635052 556456568 /nfs/dbraw/zinc/45/65/68/556456568.db2.gz WDEUQBWPVSCXHV-MKKJUKBOSA-N 0 0 461.436 4.565 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 ZINC000059483080 569604882 /nfs/dbraw/zinc/60/48/82/569604882.db2.gz WMWOCSLGWNNQSD-KGENOOAVSA-N 0 0 453.903 4.761 40 30 JJEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCN(c2ccccc2)CC1 ZINC000059489963 569606029 /nfs/dbraw/zinc/60/60/29/569606029.db2.gz JGAHIOIWYNXJSL-MTDXEUNCSA-N 0 0 499.600 4.687 40 30 JJEBRN COc1c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cccc1[N+](=O)[O-] ZINC000059502969 569606212 /nfs/dbraw/zinc/60/62/12/569606212.db2.gz UDLPLRLVZLKMJA-BUVRLJJBSA-N 0 0 456.466 4.722 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S ZINC000059514366 569606379 /nfs/dbraw/zinc/60/63/79/569606379.db2.gz SNMRTSUUOXGJJO-CPNJWEJPSA-N 0 0 470.528 4.600 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000033422247 569626100 /nfs/dbraw/zinc/62/61/00/569626100.db2.gz KSUVWLZABDBKJO-HSZRJFAPSA-N 0 0 478.618 4.883 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033695016 569630965 /nfs/dbraw/zinc/63/09/65/569630965.db2.gz XEAMKBHFSHOICY-HSZRJFAPSA-N 0 0 493.633 4.639 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033732757 569632516 /nfs/dbraw/zinc/63/25/16/569632516.db2.gz WCNKAVSNSVYZKW-QGZVFWFLSA-N 0 0 481.597 4.948 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033785106 569635063 /nfs/dbraw/zinc/63/50/63/569635063.db2.gz SRQQXWLYXPPKJF-QGZVFWFLSA-N 0 0 489.576 4.978 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033803836 569635515 /nfs/dbraw/zinc/63/55/15/569635515.db2.gz VWLUKGSTPTXSOM-GOSISDBHSA-N 0 0 493.633 4.565 40 30 JJEBRN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N21 ZINC000033822042 569635739 /nfs/dbraw/zinc/63/57/39/569635739.db2.gz FEODITZITUFLNP-HSGJQSDISA-N 0 0 496.380 4.566 40 30 JJEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Br)cc3)c1)[C@H]1C=C[C@@H]2CC1 ZINC000033957436 569639425 /nfs/dbraw/zinc/63/94/25/569639425.db2.gz OKFGFBGPIXKHNH-ZRUGFMRLSA-N 0 0 465.347 4.559 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(O)cc2)cc1OC ZINC000035147153 569675807 /nfs/dbraw/zinc/67/58/07/569675807.db2.gz ARDJDTQGYZPWTG-RUZDIDTESA-N 0 0 473.525 4.539 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc(O)c2)cc1 ZINC000035165338 569676885 /nfs/dbraw/zinc/67/68/85/569676885.db2.gz KAEAYNTYADEYEX-AREMUKBSSA-N 0 0 498.535 4.712 40 30 JJEBRN Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 ZINC000035310899 569680226 /nfs/dbraw/zinc/68/02/26/569680226.db2.gz GTJFFQBSNHQDOG-UHFFFAOYSA-N 0 0 462.497 4.523 40 30 JJEBRN Cc1cc2nc(N=NC(C)C)sc2c(C)c1NC(=O)COc1ccc(Br)cc1 ZINC000072228823 569700470 /nfs/dbraw/zinc/70/04/70/569700470.db2.gz CKQAPWKPFRFCGZ-UHFFFAOYSA-N 0 0 461.385 5.501 40 30 JJEBRN CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@@H](C)[C@@H](O)[C@H]2O)cc1F ZINC000073417499 569704573 /nfs/dbraw/zinc/70/45/73/569704573.db2.gz CYDFAUMGIFQYHF-IEEQIXEPSA-N 0 0 469.642 4.915 40 30 JJEBRN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(O)c(OCC)c3)S2)cc1 ZINC000100194693 569755050 /nfs/dbraw/zinc/75/50/50/569755050.db2.gz GWGSMGSOQYVJPJ-GZTJUZNOSA-N 0 0 463.353 4.844 40 30 JJEBRN CCCCCCCCCCCCCCCCOC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O ZINC000100310187 569757200 /nfs/dbraw/zinc/75/72/00/569757200.db2.gz UHSKKATYJIRNMY-NRFANRHFSA-N 0 0 472.710 4.805 40 30 JJEBRN CCOC(=O)N[C@H](Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100923316 569776018 /nfs/dbraw/zinc/77/60/18/569776018.db2.gz MLCBXXOSOXNQIA-JTQLQIEISA-N 0 0 451.339 4.951 40 30 JJEBRN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N)c1ccccc1 ZINC000036627987 569778901 /nfs/dbraw/zinc/77/89/01/569778901.db2.gz JRONCDZFHHMDRE-MSOLQXFVSA-N 0 0 450.564 4.807 40 30 JJEBRN CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(OCC)cc4)nc3C#N)CC2)cc1 ZINC000036629183 569779322 /nfs/dbraw/zinc/77/93/22/569779322.db2.gz FXPMADYVQWBXBX-VGOFMYFVSA-N 0 0 486.572 4.867 40 30 JJEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000037394256 569786397 /nfs/dbraw/zinc/78/63/97/569786397.db2.gz VUNLOKQNCWXZPX-MZOFLMDJSA-N 0 0 494.573 4.965 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000101189391 569786594 /nfs/dbraw/zinc/78/65/94/569786594.db2.gz OGMMPDHCUVBFCX-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000101189392 569786597 /nfs/dbraw/zinc/78/65/97/569786597.db2.gz JBHKSTUXTDVNNC-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316830 569792826 /nfs/dbraw/zinc/79/28/26/569792826.db2.gz LJZKLHPSFRBXLX-LKPYKVMKSA-N 0 0 494.988 4.931 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317535 569793082 /nfs/dbraw/zinc/79/30/82/569793082.db2.gz GFBSSNSOABNTRK-SJPQPCSQSA-N 0 0 498.670 4.837 40 30 JJEBRN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038315456 569801265 /nfs/dbraw/zinc/80/12/65/569801265.db2.gz SGCUAWMMHUEDKY-MCCOCYNGSA-N 0 0 477.557 4.556 40 30 JJEBRN COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102184429 569810840 /nfs/dbraw/zinc/81/08/40/569810840.db2.gz GRHRDDLVMYFUJB-TZRRMPRUSA-N 0 0 485.565 4.558 40 30 JJEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Br)o1 ZINC000102947609 569829713 /nfs/dbraw/zinc/82/97/13/569829713.db2.gz CVMLYHSYKIJBHW-XLNRJJMWSA-N 0 0 461.113 4.649 40 30 JJEBRN Cc1ccccc1-n1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(\C#N)C(=O)C(C)(C)C ZINC000102963017 569830293 /nfs/dbraw/zinc/83/02/93/569830293.db2.gz YXVOUFJELQRYGJ-CTRUEVJGSA-N 0 0 471.409 4.633 40 30 JJEBRN COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(=O)C(Cl)=C(Cl)[C@]21Cl ZINC000103941490 569839534 /nfs/dbraw/zinc/83/95/34/569839534.db2.gz VIWDWEHVBQLRMO-UKKRHICBSA-N 0 0 481.801 4.874 40 30 JJEBRN CC(=O)C(CCC(C)=NNC(=S)NC1CCCCC1)=C(C)NNC(=S)NC1CCCCC1 ZINC000104064310 569840271 /nfs/dbraw/zinc/84/02/71/569840271.db2.gz UPVGCCKTZUBBGU-NNLYKHJXSA-N 0 0 480.748 4.944 40 30 JJEBRN Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@H]3C=C[C@H](C3)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104125531 569841691 /nfs/dbraw/zinc/84/16/91/569841691.db2.gz QZLDWOSYVWZDCX-RRJCBXKSSA-N 0 0 490.643 4.633 40 30 JJEBRN OC(C=CN=NCCC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl ZINC000104302796 569845070 /nfs/dbraw/zinc/84/50/70/569845070.db2.gz WZVCDNUTHWTVSU-JMKAPJPZSA-N 0 0 481.982 4.612 40 30 JJEBRN C#CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000104384606 569845618 /nfs/dbraw/zinc/84/56/18/569845618.db2.gz FVDBVPYQJSWOTQ-XAOGQPDYSA-N 0 0 469.544 4.809 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OC ZINC000106698094 569854734 /nfs/dbraw/zinc/85/47/34/569854734.db2.gz NCRSYPFCRMODDS-WQRHYEAKSA-N 0 0 476.323 4.845 40 30 JJEBRN COc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 ZINC000107773372 569857378 /nfs/dbraw/zinc/85/73/78/569857378.db2.gz ABRLTAUHZQIDOR-UHFFFAOYSA-N 0 0 473.525 4.841 40 30 JJEBRN NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 ZINC000107817398 569857520 /nfs/dbraw/zinc/85/75/20/569857520.db2.gz PGWIGOUCKCYBTG-YPRVEJFFSA-N 0 0 452.539 4.935 40 30 JJEBRN CCCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000107934963 569857991 /nfs/dbraw/zinc/85/79/91/569857991.db2.gz VJBBWNMRQVCKJR-UHFFFAOYSA-N 0 0 460.368 4.948 40 30 JJEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(I)c1 ZINC000108068471 569858444 /nfs/dbraw/zinc/85/84/44/569858444.db2.gz FWFRCYHQQWGPFL-ZMOGYAJESA-N 0 0 489.382 4.841 40 30 JJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 ZINC000108104538 569858672 /nfs/dbraw/zinc/85/86/72/569858672.db2.gz YHISOUIEVDNDNY-UHFFFAOYSA-N 0 0 480.590 4.684 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000108191928 569858993 /nfs/dbraw/zinc/85/89/93/569858993.db2.gz KOCLOXVRBUBARE-OAHLLOKOSA-N 0 0 487.988 4.787 40 30 JJEBRN COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1C#N ZINC000108929033 569859887 /nfs/dbraw/zinc/85/98/87/569859887.db2.gz VUQPJGOGRCYAGM-UHFFFAOYSA-N 0 0 457.599 4.639 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000108948715 569859994 /nfs/dbraw/zinc/85/99/94/569859994.db2.gz AVCFXIMSZRQUPS-CYBMUJFWSA-N 0 0 491.951 4.618 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl ZINC000108996138 569860251 /nfs/dbraw/zinc/86/02/51/569860251.db2.gz HSDZYFSTYLPCTE-HNNXBMFYSA-N 0 0 470.982 4.592 40 30 JJEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000141534968 569867517 /nfs/dbraw/zinc/86/75/17/569867517.db2.gz SSYLYEIWCGUTMO-IWIPYMOSSA-N 0 0 499.548 4.681 40 30 JJEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000166170066 569868033 /nfs/dbraw/zinc/86/80/33/569868033.db2.gz AFUUSBAAQZXIIY-RBRLEXCSSA-N 0 0 476.601 4.884 40 30 JJEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000197908369 569873813 /nfs/dbraw/zinc/87/38/13/569873813.db2.gz YLQZGEXONNULGJ-FCYPAOMHSA-N 0 0 482.630 4.945 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)s1 ZINC000223513106 569914148 /nfs/dbraw/zinc/91/41/48/569914148.db2.gz VUWQGAUVBUDGPK-UHFFFAOYSA-N 0 0 474.633 4.795 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)s1 ZINC000223757363 569922305 /nfs/dbraw/zinc/92/23/05/569922305.db2.gz JEWRTMGRNFZSBU-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN CC[C@H](C)Oc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408593716 569965048 /nfs/dbraw/zinc/96/50/48/569965048.db2.gz CQAXNXRKJVNEQG-XMTZNVEYSA-N 0 0 464.303 4.899 40 30 JJEBRN O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccc(F)cc1 ZINC000408595369 569966121 /nfs/dbraw/zinc/96/61/21/569966121.db2.gz WLVLTARPEDZXSL-BRJLIKDPSA-N 0 0 457.845 4.956 40 30 JJEBRN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408596689 569966911 /nfs/dbraw/zinc/96/69/11/569966911.db2.gz STXBHJAVNHSNFO-UHFFFAOYSA-N 0 0 452.536 4.531 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1O ZINC000408599935 569968331 /nfs/dbraw/zinc/96/83/31/569968331.db2.gz OZTRMXIQNCXMRO-UHFFFAOYSA-N 0 0 479.787 4.983 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc(Br)ccc1O ZINC000408600107 569968428 /nfs/dbraw/zinc/96/84/28/569968428.db2.gz USKPHZCBTYQQRC-UHFFFAOYSA-N 0 0 477.359 4.778 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)s1 ZINC000225098673 569974960 /nfs/dbraw/zinc/97/49/60/569974960.db2.gz YIEWXCNSCTXEQH-UHFFFAOYSA-N 0 0 495.051 4.688 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408616312 569975484 /nfs/dbraw/zinc/97/54/84/569975484.db2.gz GDRMOMJDNHXNDT-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 ZINC000408619356 569977244 /nfs/dbraw/zinc/97/72/44/569977244.db2.gz LUMIOBCEFLTPTF-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000408702393 570022388 /nfs/dbraw/zinc/02/23/88/570022388.db2.gz BIIJHGGHOJITGK-NRFANRHFSA-N 0 0 488.378 4.851 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000408702492 570022547 /nfs/dbraw/zinc/02/25/47/570022547.db2.gz FLDBXMUJEZFJCB-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000408702676 570022799 /nfs/dbraw/zinc/02/27/99/570022799.db2.gz OENCOLRMNLRLMI-NRFANRHFSA-N 0 0 488.378 4.851 40 30 JJEBRN COc1c(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc(Br)cc1[N+](=O)[O-] ZINC000408721145 570026671 /nfs/dbraw/zinc/02/66/71/570026671.db2.gz LFRNYHFRWWQMEP-PXNMLYILSA-N 0 0 462.325 4.874 40 30 JJEBRN CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2c(F)c(F)c(F)c(F)c2F)OC1 ZINC000225917647 570027463 /nfs/dbraw/zinc/02/74/63/570027463.db2.gz WZKIEHCXXOTOPR-UHFFFAOYSA-N 0 0 471.300 4.971 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1O ZINC000408723798 570027625 /nfs/dbraw/zinc/02/76/25/570027625.db2.gz ONBGNWATBDFZGG-LICLKQGHSA-N 0 0 494.354 4.904 40 30 JJEBRN COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1I ZINC000408723763 570027661 /nfs/dbraw/zinc/02/76/61/570027661.db2.gz KONGSMRUNPMZHH-LICLKQGHSA-N 0 0 464.328 4.808 40 30 JJEBRN CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1OCC ZINC000408723878 570027668 /nfs/dbraw/zinc/02/76/68/570027668.db2.gz XUSABGIGIRCWGF-BHGWPJFGSA-N 0 0 476.396 4.779 40 30 JJEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 ZINC000408728008 570028443 /nfs/dbraw/zinc/02/84/43/570028443.db2.gz UNUVPMVPZWDXKH-WPWMEQJKSA-N 0 0 498.547 4.950 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C1=S ZINC000408730209 570028956 /nfs/dbraw/zinc/02/89/56/570028956.db2.gz OQGGKEUJILVVPJ-XDJHFCHBSA-N 0 0 459.483 4.585 40 30 JJEBRN CCOc1cc([C@H]2N=C(SC)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408730552 570029044 /nfs/dbraw/zinc/02/90/44/570029044.db2.gz HWIUJGNTVIOOKF-JOCHJYFZSA-N 0 0 455.536 4.799 40 30 JJEBRN Brc1ccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)cc1 ZINC000408732906 570029682 /nfs/dbraw/zinc/02/96/82/570029682.db2.gz APLHACANJGWQSB-IWIPYMOSSA-N 0 0 482.386 4.541 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1OCC ZINC000408735245 570030152 /nfs/dbraw/zinc/03/01/52/570030152.db2.gz MVRYGCAZWRANQV-WYMPLXKRSA-N 0 0 459.344 4.580 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OCC ZINC000408738843 570031287 /nfs/dbraw/zinc/03/12/87/570031287.db2.gz PCOLYTXYPQKTDL-JAIQZWGSSA-N 0 0 474.966 4.881 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1F ZINC000408749825 570033789 /nfs/dbraw/zinc/03/37/89/570033789.db2.gz JCQILWIDPFQYAK-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)[O-])cc3s2)c1C#N ZINC000408750155 570033897 /nfs/dbraw/zinc/03/38/97/570033897.db2.gz KXQNOLAVCZWCRM-IAGOWNOFSA-N 0 0 495.630 4.572 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 ZINC000408751868 570034487 /nfs/dbraw/zinc/03/44/87/570034487.db2.gz DCAJRJDQBQGNDG-PDGQHHTCSA-N 0 0 472.364 4.814 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1O ZINC000408752538 570034656 /nfs/dbraw/zinc/03/46/56/570034656.db2.gz JNXSHEJMQOZXRW-CXUHLZMHSA-N 0 0 478.324 4.662 40 30 JJEBRN COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)c(Br)c1OC ZINC000408753789 570034949 /nfs/dbraw/zinc/03/49/49/570034949.db2.gz QFQUUGKQPYZQAK-VGOFMYFVSA-N 0 0 498.742 4.920 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1I ZINC000408753735 570034983 /nfs/dbraw/zinc/03/49/83/570034983.db2.gz HQNXDYAPJFUTKO-UYRXBGFRSA-N 0 0 488.350 4.757 40 30 JJEBRN Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000226070596 570035677 /nfs/dbraw/zinc/03/56/77/570035677.db2.gz GXIOIPNTMPDBAO-UHFFFAOYSA-N 0 0 475.614 4.816 40 30 JJEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1 ZINC000226072336 570035867 /nfs/dbraw/zinc/03/58/67/570035867.db2.gz GWZAQOQRDPOWRI-UHFFFAOYSA-N 0 0 483.977 4.557 40 30 JJEBRN CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br ZINC000408758803 570036328 /nfs/dbraw/zinc/03/63/28/570036328.db2.gz RJSKBJUSVJFXEL-SXGWCWSVSA-N 0 0 451.729 4.919 40 30 JJEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 ZINC000408759356 570036453 /nfs/dbraw/zinc/03/64/53/570036453.db2.gz CQUCNIBZXOZELC-FSJBWODESA-N 0 0 469.841 4.620 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000408762389 570037155 /nfs/dbraw/zinc/03/71/55/570037155.db2.gz KDNCXFHYGDRGRG-DHRITJCHSA-N 0 0 492.384 4.632 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408764002 570037610 /nfs/dbraw/zinc/03/76/10/570037610.db2.gz HSOJZMSEGSACKB-NDENLUEZSA-N 0 0 471.376 4.924 40 30 JJEBRN N#Cc1cc(I)c(OCc2ccccc2Cl)c(I)c1 ZINC000226364266 570037673 /nfs/dbraw/zinc/03/76/73/570037673.db2.gz DBCQGIZVPKLVIS-UHFFFAOYSA-N 0 0 495.485 5.000 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 ZINC000408764514 570037693 /nfs/dbraw/zinc/03/76/93/570037693.db2.gz XENZPVDSJDBOAR-BKUYFWCQSA-N 0 0 495.538 4.563 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 ZINC000408764370 570037726 /nfs/dbraw/zinc/03/77/26/570037726.db2.gz MMMJZISRTYKPSP-DHRITJCHSA-N 0 0 492.384 4.632 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)=O ZINC000408765448 570037828 /nfs/dbraw/zinc/03/78/28/570037828.db2.gz PQVKONQYMKIAEY-ZDLGFXPLSA-N 0 0 475.364 4.891 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC ZINC000408775240 570040072 /nfs/dbraw/zinc/04/00/72/570040072.db2.gz ZTKDZKZWNDHKDY-GMPUOFRTSA-N 0 0 452.576 4.519 40 30 JJEBRN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 ZINC000408783702 570042342 /nfs/dbraw/zinc/04/23/42/570042342.db2.gz ORHBBXAOCJIQOG-CNEDASOKSA-N 0 0 474.380 4.522 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408785634 570042964 /nfs/dbraw/zinc/04/29/64/570042964.db2.gz ADMVAZNIBRGQSN-AFHVAHMMSA-N 0 0 473.392 4.632 40 30 JJEBRN COC(=O)c1cccc(-n2c(C)cc([C@@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)c2C)c1 ZINC000408790666 570043821 /nfs/dbraw/zinc/04/38/21/570043821.db2.gz XPNMLBAHHWFGEU-DEOSSOPVSA-N 0 0 482.536 4.622 40 30 JJEBRN C=CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408791879 570044052 /nfs/dbraw/zinc/04/40/52/570044052.db2.gz DQSOKKWHBNFAIK-FQEVSTJZSA-N 0 0 466.331 4.755 40 30 JJEBRN COC(=O)c1ccc(-n2c(C)cc([C@@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)c2C)cc1 ZINC000408791623 570044065 /nfs/dbraw/zinc/04/40/65/570044065.db2.gz ZTKNSAHOKZAADX-DEOSSOPVSA-N 0 0 482.536 4.622 40 30 JJEBRN CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408792115 570044126 /nfs/dbraw/zinc/04/41/26/570044126.db2.gz IBKNZEMOXTUFNC-IBGZPJMESA-N 0 0 454.320 4.589 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408798117 570044772 /nfs/dbraw/zinc/04/47/72/570044772.db2.gz UVWKKZIOWFNRKR-JOCHJYFZSA-N 0 0 456.454 4.905 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408798137 570044802 /nfs/dbraw/zinc/04/48/02/570044802.db2.gz UVWKKZIOWFNRKR-QFIPXVFZSA-N 0 0 456.454 4.905 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(Nc2cc(C)ccc2OC)NC1=O ZINC000408813780 570049810 /nfs/dbraw/zinc/04/98/10/570049810.db2.gz DQNCSOSRGVRSLQ-UHFFFAOYSA-N 0 0 458.357 4.541 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)cc1OCC ZINC000408815554 570050371 /nfs/dbraw/zinc/05/03/71/570050371.db2.gz JTIRVBLYDLRRDB-UHFFFAOYSA-N 0 0 457.959 4.831 40 30 JJEBRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(Cc2ccccc2C#N)c2ccccc12 ZINC000408819679 570051601 /nfs/dbraw/zinc/05/16/01/570051601.db2.gz RDJUKAPNWKAJOB-UHFFFAOYSA-N 0 0 483.568 4.922 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc1OCC ZINC000408822771 570052088 /nfs/dbraw/zinc/05/20/88/570052088.db2.gz MBDJSSYKMHSYML-WQRHYEAKSA-N 0 0 457.895 4.551 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000408865883 570058059 /nfs/dbraw/zinc/05/80/59/570058059.db2.gz FDLMAEDKUDLKNC-WQRHYEAKSA-N 0 0 462.449 4.945 40 30 JJEBRN CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)c2ccccc21 ZINC000408879308 570062408 /nfs/dbraw/zinc/06/24/08/570062408.db2.gz CZWDBZACNGOZOE-XKZIYDEJSA-N 0 0 463.559 4.721 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000408880202 570062656 /nfs/dbraw/zinc/06/26/56/570062656.db2.gz GMQPADITIPMOBZ-HMAPJEAMSA-N 0 0 477.517 4.743 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1 ZINC000408884725 570064067 /nfs/dbraw/zinc/06/40/67/570064067.db2.gz YFOYUSGYMVSSOU-ZVHZXABRSA-N 0 0 464.434 4.875 40 30 JJEBRN COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408885582 570064337 /nfs/dbraw/zinc/06/43/37/570064337.db2.gz CGUYSJXQUJLVNN-HAHDFKILSA-N 0 0 494.594 4.971 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)S2)cc1 ZINC000408887877 570064782 /nfs/dbraw/zinc/06/47/82/570064782.db2.gz UNGFLZVZKWAZQK-NDENLUEZSA-N 0 0 451.460 4.764 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000408888395 570065000 /nfs/dbraw/zinc/06/50/00/570065000.db2.gz ZNEVCNKFBGRYGN-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408890190 570065437 /nfs/dbraw/zinc/06/54/37/570065437.db2.gz PLAMDGODAQDIOY-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OC)c1O ZINC000408905664 570070522 /nfs/dbraw/zinc/07/05/22/570070522.db2.gz BZQXXOGBXAYONE-KRYARFEHSA-N 0 0 452.532 4.540 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000408913277 570074025 /nfs/dbraw/zinc/07/40/25/570074025.db2.gz PTFNJLBPXIMOKU-XGMHSBOJSA-N 0 0 471.582 4.706 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C(=O)N1C ZINC000408929945 570079472 /nfs/dbraw/zinc/07/94/72/570079472.db2.gz QABHXLMSYORNCP-ULUMZXDSSA-N 0 0 461.381 4.877 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408929985 570079614 /nfs/dbraw/zinc/07/96/14/570079614.db2.gz QMOZJVVNTBSIEQ-VTNZUCANSA-N 0 0 473.982 4.597 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C(=O)N1C ZINC000408930297 570079727 /nfs/dbraw/zinc/07/97/27/570079727.db2.gz VBEJDHGELHGLOR-ULUMZXDSSA-N 0 0 461.381 4.877 40 30 JJEBRN CC/N=C1/S/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C(=O)N1CC ZINC000408931558 570080102 /nfs/dbraw/zinc/08/01/02/570080102.db2.gz NDCPABHXRFAEBB-XKOOYEHJSA-N 0 0 488.391 4.789 40 30 JJEBRN FC(F)(F)c1ccc(NN=Cc2cc(Br)c(I)o2)nc1 ZINC000408949235 570083876 /nfs/dbraw/zinc/08/38/76/570083876.db2.gz AEIIQWLNWSZTBW-DVZOWYKESA-N 0 0 459.991 4.507 40 30 JJEBRN Cc1ccc(OCC(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)cc1C ZINC000408950051 570083952 /nfs/dbraw/zinc/08/39/52/570083952.db2.gz GHOKXNJZZJTWDW-KRWDZBQOSA-N 0 0 472.401 4.838 40 30 JJEBRN CN(C)c1ccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)cc1 ZINC000408950167 570084014 /nfs/dbraw/zinc/08/40/14/570084014.db2.gz GNHHISANRCNLGR-MRXNPFEDSA-N 0 0 457.390 4.522 40 30 JJEBRN O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc(Br)c(I)o1 ZINC000408951077 570084090 /nfs/dbraw/zinc/08/40/90/570084090.db2.gz HUORCAYGWQBIDN-WDZFZDKYSA-N 0 0 493.095 4.677 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 ZINC000408961649 570086152 /nfs/dbraw/zinc/08/61/52/570086152.db2.gz CYFKQRNTNJANAK-NVTBELRMSA-N 0 0 450.301 4.621 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC ZINC000408961916 570086230 /nfs/dbraw/zinc/08/62/30/570086230.db2.gz PIWXBPRQHXRFGX-XDHOZWIPSA-N 0 0 474.966 4.881 40 30 JJEBRN O=C(COc1ccccc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000408962764 570086485 /nfs/dbraw/zinc/08/64/85/570086485.db2.gz URBRRSCPTQHRLB-FYJGNVAPSA-N 0 0 465.481 4.874 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1C ZINC000408990314 570093838 /nfs/dbraw/zinc/09/38/38/570093838.db2.gz KLJVYPCYRGCOTI-UYRXBGFRSA-N 0 0 474.571 4.915 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O ZINC000409005571 570097785 /nfs/dbraw/zinc/09/77/85/570097785.db2.gz FXBMWHQLLIIRPL-PDGQHHTCSA-N 0 0 487.961 4.614 40 30 JJEBRN COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000409008324 570098579 /nfs/dbraw/zinc/09/85/79/570098579.db2.gz VXHWVNWGXFKTEK-IBBHUPRXSA-N 0 0 485.588 4.654 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OC ZINC000409008631 570098748 /nfs/dbraw/zinc/09/87/48/570098748.db2.gz ZADPMXHQLWJETG-HZHRSRAPSA-N 0 0 489.553 4.613 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O ZINC000409035951 570106617 /nfs/dbraw/zinc/10/66/17/570106617.db2.gz UTKUKYRAIYNRDA-ZHZULCJRSA-N 0 0 472.360 4.885 40 30 JJEBRN COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409037640 570106891 /nfs/dbraw/zinc/10/68/91/570106891.db2.gz YCQIYZVRTZOQGP-JQAMDZJQSA-N 0 0 469.313 4.896 40 30 JJEBRN COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N ZINC000409039558 570107195 /nfs/dbraw/zinc/10/71/95/570107195.db2.gz GZXVLGCTPVMMRX-HMAPJEAMSA-N 0 0 455.539 4.750 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409044015 570108106 /nfs/dbraw/zinc/10/81/06/570108106.db2.gz AKXRLYNLROOSNP-YBFXNURJSA-N 0 0 453.317 4.569 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409050111 570109627 /nfs/dbraw/zinc/10/96/27/570109627.db2.gz YXYAIQFEEAZQIQ-YBFXNURJSA-N 0 0 483.343 4.578 40 30 JJEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc2c(c1)OCO2 ZINC000409050355 570109818 /nfs/dbraw/zinc/10/98/18/570109818.db2.gz UXXDKHPTQFBNJJ-PZOKPFNQSA-N 0 0 468.325 4.717 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(C)c2)C1=O ZINC000409053525 570110769 /nfs/dbraw/zinc/11/07/69/570110769.db2.gz ZDLJWQZSOAQRDI-PDGQHHTCSA-N 0 0 457.935 4.519 40 30 JJEBRN Cc1ccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2I)cc1 ZINC000409068866 570117475 /nfs/dbraw/zinc/11/74/75/570117475.db2.gz JRMVPNHWKVIXQE-FSJBWODESA-N 0 0 488.285 4.928 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc(F)c1 ZINC000409068958 570117561 /nfs/dbraw/zinc/11/75/61/570117561.db2.gz UXWLXSULDUKYSL-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O ZINC000409072329 570118773 /nfs/dbraw/zinc/11/87/73/570118773.db2.gz NASZBBWULCSFEU-LDADJPATSA-N 0 0 473.348 4.689 40 30 JJEBRN O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)O2 ZINC000409074398 570119409 /nfs/dbraw/zinc/11/94/09/570119409.db2.gz QTURCTOMFSYZBT-UHFFFAOYSA-N 0 0 450.512 4.582 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000409075333 570119821 /nfs/dbraw/zinc/11/98/21/570119821.db2.gz QXESGVUXGJVUHK-UHFFFAOYSA-N 0 0 491.396 4.614 40 30 JJEBRN O=C(NCc1ccco1)c1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000409078516 570120840 /nfs/dbraw/zinc/12/08/40/570120840.db2.gz ICXRNWBREMSEPQ-JFLMPSFJSA-N 0 0 494.573 4.645 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000409079844 570121213 /nfs/dbraw/zinc/12/12/13/570121213.db2.gz BRQKLEQJVSKQGP-UYRXBGFRSA-N 0 0 471.962 4.877 40 30 JJEBRN O=C1CCCC2=C1C(c1cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000409079827 570121223 /nfs/dbraw/zinc/12/12/23/570121223.db2.gz MKPHAWQQBNBPDV-UHFFFAOYSA-N 0 0 475.457 4.996 40 30 JJEBRN COc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409086104 570123284 /nfs/dbraw/zinc/12/32/84/570123284.db2.gz YIHZNECOHMNVHS-UVHMKAGCSA-N 0 0 490.541 4.715 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000409089957 570124467 /nfs/dbraw/zinc/12/44/67/570124467.db2.gz PJZZDHLGHPSPCF-OCKHKDLRSA-N 0 0 456.094 4.526 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1C#N ZINC000409101667 570128725 /nfs/dbraw/zinc/12/87/25/570128725.db2.gz QIGSIYJOOHNSHC-BRJLIKDPSA-N 0 0 482.294 4.658 40 30 JJEBRN COc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I ZINC000409101782 570128744 /nfs/dbraw/zinc/12/87/44/570128744.db2.gz RHZLUIHXGJPURT-DNTJNYDQSA-N 0 0 465.169 4.673 40 30 JJEBRN C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c2ccccc21 ZINC000409104706 570129630 /nfs/dbraw/zinc/12/96/30/570129630.db2.gz HMDKXYSRNNFLAG-HYARGMPZSA-N 0 0 461.543 4.901 40 30 JJEBRN CC(=O)Nc1ccccc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409116133 570134150 /nfs/dbraw/zinc/13/41/50/570134150.db2.gz OKZXPQGBUSSIIO-WSDLNYQXSA-N 0 0 496.461 4.967 40 30 JJEBRN C=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000409119925 570135404 /nfs/dbraw/zinc/13/54/04/570135404.db2.gz UNEWFRJZXPYYQO-HXUWFJFHSA-N 0 0 469.921 4.979 40 30 JJEBRN CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1 ZINC000409122741 570136453 /nfs/dbraw/zinc/13/64/53/570136453.db2.gz BEHJCGUBESNQQM-UHFFFAOYSA-N 0 0 476.330 4.823 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409124334 570137205 /nfs/dbraw/zinc/13/72/05/570137205.db2.gz BDDDLDWNEGQIDD-PXLXIMEGSA-N 0 0 498.557 4.984 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc(F)c3)cc2Br)C1=O ZINC000409128735 570139226 /nfs/dbraw/zinc/13/92/26/570139226.db2.gz GPTJCXAHRWZLLA-VCHYOVAHSA-N 0 0 475.314 4.645 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409131979 570140466 /nfs/dbraw/zinc/14/04/66/570140466.db2.gz QCQMKUBTNDPWDC-VCHYOVAHSA-N 0 0 472.726 4.632 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 ZINC000409131783 570140470 /nfs/dbraw/zinc/14/04/70/570140470.db2.gz YWUGSWBUYLWCAB-FQEVSTJZSA-N 0 0 499.350 4.908 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000409133246 570141168 /nfs/dbraw/zinc/14/11/68/570141168.db2.gz NFWKOTNARIOATH-UHFFFAOYSA-N 0 0 491.613 4.560 40 30 JJEBRN CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 ZINC000409134085 570141542 /nfs/dbraw/zinc/14/15/42/570141542.db2.gz VQJZIRLAPXJAAR-QFIPXVFZSA-N 0 0 483.948 4.782 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O ZINC000409142390 570145245 /nfs/dbraw/zinc/14/52/45/570145245.db2.gz KEQPBMPZPHZZAC-RQZCQDPDSA-N 0 0 477.742 4.769 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000409145349 570146601 /nfs/dbraw/zinc/14/66/01/570146601.db2.gz OMTZXJIDMLBXOT-GOSISDBHSA-N 0 0 450.343 4.821 40 30 JJEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 ZINC000409151179 570149173 /nfs/dbraw/zinc/14/91/73/570149173.db2.gz GOGFQSDOBVPRMM-SRZZPIQSSA-N 0 0 461.455 4.972 40 30 JJEBRN COc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O ZINC000409157181 570150920 /nfs/dbraw/zinc/15/09/20/570150920.db2.gz UNBOHEVLKKMJFC-BDOZFWBASA-N 0 0 487.581 4.555 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409158721 570151342 /nfs/dbraw/zinc/15/13/42/570151342.db2.gz YPYKFUCLCKMXRM-LQLRGMOSSA-N 0 0 479.602 4.570 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OCC ZINC000409159257 570151448 /nfs/dbraw/zinc/15/14/48/570151448.db2.gz VMMYTTLEKKFIAM-UDWIEESQSA-N 0 0 472.950 4.979 40 30 JJEBRN COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409162495 570152489 /nfs/dbraw/zinc/15/24/89/570152489.db2.gz VWWZJVUZAQPDMG-GBAVLOOJSA-N 0 0 487.353 4.684 40 30 JJEBRN CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409171052 570154844 /nfs/dbraw/zinc/15/48/44/570154844.db2.gz YXJLUHKMMAWPEN-XWEQAZCRSA-N 0 0 476.385 4.700 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC ZINC000409179189 570158257 /nfs/dbraw/zinc/15/82/57/570158257.db2.gz KQRAPILFLBYIQU-PXLXIMEGSA-N 0 0 466.559 4.888 40 30 JJEBRN C=CCOc1cccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SCCCC)n[n+]32)c1 ZINC000261361909 570167449 /nfs/dbraw/zinc/16/74/49/570167449.db2.gz BKZDTYHJGBSZRE-DEOSSOPVSA-O 0 0 463.583 4.507 40 30 JJEBRN CN(/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000409217220 570173104 /nfs/dbraw/zinc/17/31/04/570173104.db2.gz TXEOXAPEZVGDQW-OYKKKHCWSA-N 0 0 493.399 4.538 40 30 JJEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000409221393 570174596 /nfs/dbraw/zinc/17/45/96/570174596.db2.gz PQGQWJFWFNOBGO-WQRHYEAKSA-N 0 0 464.374 4.730 40 30 JJEBRN O=C(COc1c(Br)cc(/C=N/O)cc1Br)Nc1ccc(Cl)cc1 ZINC000409225690 570175829 /nfs/dbraw/zinc/17/58/29/570175829.db2.gz QZOMCLGHCXJAJM-FBCYGCLPSA-N 0 0 462.525 4.691 40 30 JJEBRN C=CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC ZINC000409227278 570176242 /nfs/dbraw/zinc/17/62/42/570176242.db2.gz YVEQSJNXBQGCCW-UDWIEESQSA-N 0 0 488.359 4.942 40 30 JJEBRN CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000409230015 570177387 /nfs/dbraw/zinc/17/73/87/570177387.db2.gz ATIVTSYQRIDFPP-VXLYETTFSA-N 0 0 484.350 4.601 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccccc1 ZINC000409231009 570177768 /nfs/dbraw/zinc/17/77/68/570177768.db2.gz HNROYJWQSDQRCM-CMEWOCMCSA-N 0 0 451.592 4.936 40 30 JJEBRN N#Cc1c(F)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NC2CCCC2)n1 ZINC000328984113 570180509 /nfs/dbraw/zinc/18/05/09/570180509.db2.gz HLHDQPDNUFCLDH-UHFFFAOYSA-N 0 0 457.431 4.995 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409239999 570181567 /nfs/dbraw/zinc/18/15/67/570181567.db2.gz IXMCSMJSORFYSS-MHWRWJLKSA-N 0 0 463.715 4.773 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409240587 570181807 /nfs/dbraw/zinc/18/18/07/570181807.db2.gz LJAZUWGQIFVKFV-PXLXIMEGSA-N 0 0 498.557 4.984 40 30 JJEBRN CC(C)[C@@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329026596 570182304 /nfs/dbraw/zinc/18/23/04/570182304.db2.gz PNLXWCZTBOJAGM-HXUWFJFHSA-N 0 0 457.456 5.086 40 30 JJEBRN CC(C)[C@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329026594 570182326 /nfs/dbraw/zinc/18/23/26/570182326.db2.gz PNLXWCZTBOJAGM-FQEVSTJZSA-N 0 0 457.456 5.086 40 30 JJEBRN CC(C)[C@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035361 570182671 /nfs/dbraw/zinc/18/26/71/570182671.db2.gz REAQNNNWHZAPLR-FQEVSTJZSA-N 0 0 475.446 5.225 40 30 JJEBRN CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000409245077 570183706 /nfs/dbraw/zinc/18/37/06/570183706.db2.gz NBLZCRUWCAFXKZ-ZVHZXABRSA-N 0 0 467.525 4.937 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OCC)c1O ZINC000409245707 570184089 /nfs/dbraw/zinc/18/40/89/570184089.db2.gz XXRHXMOYOCWCTK-XDHOZWIPSA-N 0 0 472.950 4.848 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)cc1 ZINC000408528804 570187006 /nfs/dbraw/zinc/18/70/06/570187006.db2.gz GADSLEXDWLRZFT-QNGOZBTKSA-N 0 0 450.541 4.654 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409274828 570189682 /nfs/dbraw/zinc/18/96/82/570189682.db2.gz GDMVZEZHROGFAS-UHFFFAOYSA-N 0 0 453.926 4.532 40 30 JJEBRN CC(=O)Oc1ccc(Cl)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409276372 570189958 /nfs/dbraw/zinc/18/99/58/570189958.db2.gz QGMYSAPFBDNQPZ-UHFFFAOYSA-N 0 0 462.731 4.743 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cccc1OC ZINC000408535854 570190206 /nfs/dbraw/zinc/19/02/06/570190206.db2.gz XMAOPATUELRNIG-UYRXBGFRSA-N 0 0 452.532 4.552 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc21 ZINC000409277721 570190258 /nfs/dbraw/zinc/19/02/58/570190258.db2.gz BWTBKJJYNHKPOD-UHFFFAOYSA-N 0 0 461.319 4.659 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)cc1 ZINC000409278560 570190376 /nfs/dbraw/zinc/19/03/76/570190376.db2.gz GBZRPHLVXFVLCK-UHFFFAOYSA-N 0 0 499.567 4.938 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OCC#N ZINC000409278630 570190398 /nfs/dbraw/zinc/19/03/98/570190398.db2.gz FETGJKYLSKWAAN-UHFFFAOYSA-N 0 0 489.757 4.729 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1OCC#N ZINC000409278831 570190500 /nfs/dbraw/zinc/19/05/00/570190500.db2.gz GCYGJVHPZGDGNF-UHFFFAOYSA-N 0 0 450.454 4.603 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)CC ZINC000409279202 570190695 /nfs/dbraw/zinc/19/06/95/570190695.db2.gz GYRJXLJFJWWFHX-AWEZNQCLSA-N 0 0 458.356 4.926 40 30 JJEBRN CCOC(=O)Cn1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc21 ZINC000409282795 570191661 /nfs/dbraw/zinc/19/16/61/570191661.db2.gz NYQHKFDPIHHLHV-UHFFFAOYSA-N 0 0 495.377 4.682 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 ZINC000409283868 570191883 /nfs/dbraw/zinc/19/18/83/570191883.db2.gz SHNYSAAIGDCASG-UHFFFAOYSA-N 0 0 460.129 4.593 40 30 JJEBRN COC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2cc(Cl)ccc2o1 ZINC000409284528 570192176 /nfs/dbraw/zinc/19/21/76/570192176.db2.gz TYFIAPNOCGZAPA-UHFFFAOYSA-N 0 0 487.899 4.897 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc2c1OCO2 ZINC000409285855 570192481 /nfs/dbraw/zinc/19/24/81/570192481.db2.gz XTTGFAFLKGEEOA-UHFFFAOYSA-N 0 0 467.403 4.702 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 ZINC000409285790 570192497 /nfs/dbraw/zinc/19/24/97/570192497.db2.gz XJZNLZHRSMSBEN-UHFFFAOYSA-N 0 0 480.318 4.650 40 30 JJEBRN COC(=O)COc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409286495 570192750 /nfs/dbraw/zinc/19/27/50/570192750.db2.gz QDJOQZPYWQUZRJ-UHFFFAOYSA-N 0 0 483.952 4.540 40 30 JJEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(I)cc1 ZINC000409286526 570192756 /nfs/dbraw/zinc/19/27/56/570192756.db2.gz YWLCGEBDXYYPSY-UHFFFAOYSA-N 0 0 457.315 4.931 40 30 JJEBRN COC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409286821 570192776 /nfs/dbraw/zinc/19/27/76/570192776.db2.gz ZZKVSWHKHHGJFY-UHFFFAOYSA-N 0 0 481.430 4.516 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000409288170 570193155 /nfs/dbraw/zinc/19/31/55/570193155.db2.gz DMSAGDOBDVXVOO-UHFFFAOYSA-N 0 0 453.252 4.518 40 30 JJEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1OC ZINC000409288635 570193212 /nfs/dbraw/zinc/19/32/12/570193212.db2.gz IKRLVCKLUGXLSY-UHFFFAOYSA-N 0 0 479.492 4.721 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)cc3)cc21 ZINC000409288748 570193336 /nfs/dbraw/zinc/19/33/36/570193336.db2.gz BTMUJVQFJVOPSW-UHFFFAOYSA-N 0 0 450.454 4.603 40 30 JJEBRN C=CCN(c1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O ZINC000408547297 570193609 /nfs/dbraw/zinc/19/36/09/570193609.db2.gz IFBUMDQDZOCFQD-UHFFFAOYSA-N 0 0 473.447 4.609 40 30 JJEBRN CC(=O)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1[N+](=O)[O-] ZINC000409291405 570194130 /nfs/dbraw/zinc/19/41/30/570194130.db2.gz PRSIYZZYCPZVJC-UHFFFAOYSA-N 0 0 468.897 4.813 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)cc1OCC#N ZINC000409291408 570194138 /nfs/dbraw/zinc/19/41/38/570194138.db2.gz PRUGDFDLHYYDQV-UHFFFAOYSA-N 0 0 495.377 5.000 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc1 ZINC000409291703 570194149 /nfs/dbraw/zinc/19/41/49/570194149.db2.gz QTSQZUIICUFPQU-UHFFFAOYSA-N 0 0 487.899 4.897 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Br)c1O ZINC000409291992 570194167 /nfs/dbraw/zinc/19/41/67/570194167.db2.gz ZDDHGNDIHBUDQM-UHFFFAOYSA-N 0 0 456.340 4.803 40 30 JJEBRN C#CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 ZINC000409292957 570194408 /nfs/dbraw/zinc/19/44/08/570194408.db2.gz IYPBTUMLIDHWAW-UHFFFAOYSA-N 0 0 489.373 4.769 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O ZINC000409295744 570195164 /nfs/dbraw/zinc/19/51/64/570195164.db2.gz PAJJYGCUMUOOQH-UHFFFAOYSA-N 0 0 465.145 4.633 40 30 JJEBRN COc1cc(Br)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC#N ZINC000409297456 570195812 /nfs/dbraw/zinc/19/58/12/570195812.db2.gz KRKJRXPVHKVTOD-UHFFFAOYSA-N 0 0 495.377 5.000 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409297763 570195831 /nfs/dbraw/zinc/19/58/31/570195831.db2.gz LAQAATQCZYRGEI-SFHVURJKSA-N 0 0 477.561 4.665 40 30 JJEBRN COC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409298207 570195926 /nfs/dbraw/zinc/19/59/26/570195926.db2.gz YRRONNNCHXLEAW-KRWDZBQOSA-N 0 0 467.481 4.632 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(C)(C)C ZINC000409299412 570196297 /nfs/dbraw/zinc/19/62/97/570196297.db2.gz QDMIRUJKEXVVKV-UHFFFAOYSA-N 0 0 487.354 4.937 40 30 JJEBRN CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409299935 570196389 /nfs/dbraw/zinc/19/63/89/570196389.db2.gz WDIHRPMGNZODML-CYBMUJFWSA-N 0 0 474.355 4.544 40 30 JJEBRN CC[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409299936 570196438 /nfs/dbraw/zinc/19/64/38/570196438.db2.gz WDIHRPMGNZODML-ZDUSSCGKSA-N 0 0 474.355 4.544 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)c([N+](=O)[O-])c3)cc21 ZINC000409301206 570196816 /nfs/dbraw/zinc/19/68/16/570196816.db2.gz BRNXCMTXDOXTCE-UHFFFAOYSA-N 0 0 498.451 4.534 40 30 JJEBRN C=CCOc1c(CC=C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409301778 570196919 /nfs/dbraw/zinc/19/69/19/570196919.db2.gz GFTSBBQMFWQVQC-UHFFFAOYSA-N 0 0 468.351 4.652 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409306627 570198170 /nfs/dbraw/zinc/19/81/70/570198170.db2.gz QHUKLZDAJDSTIS-QGZVFWFLSA-N 0 0 497.507 4.641 40 30 JJEBRN COC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1OC ZINC000409307325 570198252 /nfs/dbraw/zinc/19/82/52/570198252.db2.gz SIYGAIYBCIGJBZ-UHFFFAOYSA-N 0 0 483.952 4.540 40 30 JJEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409315794 570200178 /nfs/dbraw/zinc/20/01/78/570200178.db2.gz KQCLUWRCNQKBNF-UHFFFAOYSA-N 0 0 499.321 4.726 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC ZINC000409317868 570200540 /nfs/dbraw/zinc/20/05/40/570200540.db2.gz RXPXCPCRBPDZTI-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1[C@@H](C)CC ZINC000409318655 570200679 /nfs/dbraw/zinc/20/06/79/570200679.db2.gz WQSROWLQSUSCRH-ZDUSSCGKSA-N 0 0 473.327 4.862 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl ZINC000409319502 570200858 /nfs/dbraw/zinc/20/08/58/570200858.db2.gz HGWVDAQGWWZEQZ-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1 ZINC000409320302 570200968 /nfs/dbraw/zinc/20/09/68/570200968.db2.gz CQMQSPQXJPWPPO-CYBMUJFWSA-N 0 0 474.355 4.581 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC ZINC000409320066 570200971 /nfs/dbraw/zinc/20/09/71/570200971.db2.gz BLBQOBUEIPFFQB-UHFFFAOYSA-N 0 0 483.410 4.993 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C ZINC000409321793 570201205 /nfs/dbraw/zinc/20/12/05/570201205.db2.gz UVORQLBDFVKILB-UHFFFAOYSA-N 0 0 464.367 4.796 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12 ZINC000409321901 570201357 /nfs/dbraw/zinc/20/13/57/570201357.db2.gz HXVQDZQJZJPJBB-UHFFFAOYSA-N 0 0 495.377 4.512 40 30 JJEBRN C#CCOc1ccc(Cl)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O ZINC000409323711 570201709 /nfs/dbraw/zinc/20/17/09/570201709.db2.gz PHGDYKTUZSVRJF-UHFFFAOYSA-N 0 0 458.743 4.659 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 ZINC000409325906 570202015 /nfs/dbraw/zinc/20/20/15/570202015.db2.gz CPVCUQCWYPTMRK-UHFFFAOYSA-N 0 0 465.351 4.793 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 ZINC000409325591 570202041 /nfs/dbraw/zinc/20/20/41/570202041.db2.gz ZMLUNAQQMAWBON-OAHLLOKOSA-N 0 0 495.377 4.682 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 ZINC000409325436 570202058 /nfs/dbraw/zinc/20/20/58/570202058.db2.gz YOGQPVJXQPSWMF-UHFFFAOYSA-N 0 0 453.384 4.984 40 30 JJEBRN CCOc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2O)cc(I)c1O ZINC000408563446 570202228 /nfs/dbraw/zinc/20/22/28/570202228.db2.gz MCFLITKACUXMPU-LFKWHJGZSA-N 0 0 454.182 4.516 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 ZINC000409326567 570202271 /nfs/dbraw/zinc/20/22/71/570202271.db2.gz LYBHRNQKYGFYPT-UHFFFAOYSA-N 0 0 496.146 4.598 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)ccc1OC ZINC000409327430 570202562 /nfs/dbraw/zinc/20/25/62/570202562.db2.gz TWJDVUFAQABXKZ-AWEZNQCLSA-N 0 0 458.356 4.962 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000409327762 570202630 /nfs/dbraw/zinc/20/26/30/570202630.db2.gz MOTAVIIIUZXDOT-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC ZINC000408565101 570203012 /nfs/dbraw/zinc/20/30/12/570203012.db2.gz BEHHJOINIOHTKD-QFIPXVFZSA-N 0 0 454.552 4.958 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 ZINC000408565337 570203266 /nfs/dbraw/zinc/20/32/66/570203266.db2.gz BSJNYTDXTJVROI-FQEVSTJZSA-N 0 0 487.379 4.769 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl ZINC000408570286 570204594 /nfs/dbraw/zinc/20/45/94/570204594.db2.gz KTKVIAQXZOKOMA-NRFANRHFSA-N 0 0 456.955 4.968 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC ZINC000408572433 570204954 /nfs/dbraw/zinc/20/49/54/570204954.db2.gz RDUCJZYMZGBDRX-HSZRJFAPSA-N 0 0 466.563 4.713 40 30 JJEBRN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(OC)c1 ZINC000408576497 570205956 /nfs/dbraw/zinc/20/59/56/570205956.db2.gz UWYWKKZPVHGUKP-UHFFFAOYSA-N 0 0 457.482 4.574 40 30 JJEBRN CC(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3/C=C/1C)C2(C)C ZINC000230077299 291536941 /nfs/dbraw/zinc/53/69/41/291536941.db2.gz WTURHHSEHGCTBS-UXMYLQBBSA-N 0 0 480.601 4.668 40 30 biogenic,in-vitro JJEBRN COc1ccc(/C=N/N=C2\NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1Br ZINC000003082163 194224343 /nfs/dbraw/zinc/22/43/43/194224343.db2.gz DEBOLTIHVVWGGS-YFBJYJMGSA-N 0 0 495.196 4.814 40 30 JJEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)C31CC1 ZINC000004046332 194372157 /nfs/dbraw/zinc/37/21/57/194372157.db2.gz JNSKLVUFVXHNGV-GRVUQRMISA-N 0 0 455.945 4.874 40 30 JJEBRN COc1ccc(/C=N/OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCc1ccccc1 ZINC000012693033 195089013 /nfs/dbraw/zinc/08/90/13/195089013.db2.gz XOGSBWLZWZJPHQ-OKCVXOCRSA-N 0 0 462.590 4.957 40 30 JJEBRN COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C ZINC000020762513 195218575 /nfs/dbraw/zinc/21/85/75/195218575.db2.gz WNODVZAPDMNFQX-ZVHZXABRSA-N 0 0 459.331 4.831 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000058882336 195386068 /nfs/dbraw/zinc/38/60/68/195386068.db2.gz HDZIXRACXWYGKB-UQQQWYQISA-N 0 0 482.536 4.890 40 30 JJEBRN CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058884168 195386291 /nfs/dbraw/zinc/38/62/91/195386291.db2.gz DPMDGTKOTQQPIO-KVYREEOHSA-N 0 0 458.518 4.761 40 30 JJEBRN C/N=C1/S/C(=C\c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C ZINC000059104342 195387718 /nfs/dbraw/zinc/38/77/18/195387718.db2.gz WTSFOPOYEOHMGM-UIEPMZJASA-N 0 0 461.381 4.877 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000059139291 195392540 /nfs/dbraw/zinc/39/25/40/195392540.db2.gz RZCLBIYYXFABDA-UHFFFAOYSA-N 0 0 485.005 4.645 40 30 JJEBRN O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc(Br)cc1 ZINC000059387026 195398660 /nfs/dbraw/zinc/39/86/60/195398660.db2.gz VYGGFFPMLHGFFN-UHFFFAOYSA-N 0 0 452.149 4.842 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OC(F)(F)[C@@H](F)CF ZINC000059417113 195399502 /nfs/dbraw/zinc/39/95/02/195399502.db2.gz FTTHQEYSFKDWHX-HNNXBMFYSA-N 0 0 470.297 4.910 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc1I ZINC000059426804 195401640 /nfs/dbraw/zinc/40/16/40/195401640.db2.gz BOUBFYNJNKFTCC-YVLHZVERSA-N 0 0 464.328 4.808 40 30 JJEBRN O=C(COc1ccc(/C=N\c2ccc3ccccc3c2)cc1Br)N1CCOCC1 ZINC000409382200 195514315 /nfs/dbraw/zinc/51/43/15/195514315.db2.gz ZAGRCOHUCSBHBG-MYYYXRDXSA-N 0 0 453.336 4.591 40 30 JJEBRN COc1cc(Br)cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)c1O ZINC000408851858 195491518 /nfs/dbraw/zinc/49/15/18/195491518.db2.gz ATVPWRRRAOWSMV-UUASQNMZSA-N 0 0 469.744 4.717 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409051450 195502145 /nfs/dbraw/zinc/50/21/45/195502145.db2.gz AEJXQRHRTFLDAV-PGMHBOJBSA-N 0 0 479.554 4.512 40 30 JJEBRN C[C@H]1[C@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)CCC[C@@H]1C ZINC000102739138 130284067 /nfs/dbraw/zinc/28/40/67/130284067.db2.gz GUUJHPDRNDMCKM-UMPGKWJCSA-N 0 0 466.500 4.621 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OCC)c2)C1=O ZINC000016610343 518264773 /nfs/dbraw/zinc/26/47/73/518264773.db2.gz KGINUDYNWWXVSO-JASJWYONSA-N 0 0 485.343 4.537 40 30 JJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000033686849 518453035 /nfs/dbraw/zinc/45/30/35/518453035.db2.gz KVVPVFYPTRBQMQ-XKZIYDEJSA-N 0 0 489.897 4.793 40 30 JJEBRN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840720 518743181 /nfs/dbraw/zinc/74/31/81/518743181.db2.gz GLWUHGQKFXRKSF-ZQFPJLCMSA-N 0 0 475.699 4.851 40 30 biogenic,in-vitro JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccncc1 ZINC000016267952 519211002 /nfs/dbraw/zinc/21/10/02/519211002.db2.gz NIENRHFSCCTXRA-UHFFFAOYSA-N 0 0 458.385 4.636 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000014083703 519214702 /nfs/dbraw/zinc/21/47/02/519214702.db2.gz ZHJBFTMTLKDZRT-UHFFFAOYSA-N 0 0 489.395 4.642 40 30 JJEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 ZINC000016740926 519861555 /nfs/dbraw/zinc/86/15/55/519861555.db2.gz JUVCWGOWGVBILI-NNPZHPHLSA-N 0 0 479.023 4.842 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC ZINC000009233678 520624695 /nfs/dbraw/zinc/62/46/95/520624695.db2.gz YLQOMSTUJCHKDQ-SFQUDFHCSA-N 0 0 494.354 4.980 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)ccc1O ZINC000012498889 520642743 /nfs/dbraw/zinc/64/27/43/520642743.db2.gz ASPWWFLKPMAPST-YDZHTSKRSA-N 0 0 490.925 4.599 40 30 JJEBRN CCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1I ZINC000015013526 520850276 /nfs/dbraw/zinc/85/02/76/520850276.db2.gz VRZALVNIGFUFGR-GZTJUZNOSA-N 0 0 464.328 4.890 40 30 JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(OC)cc4)nc3C#N)CC2)cc1 ZINC000036628741 520864716 /nfs/dbraw/zinc/86/47/16/520864716.db2.gz UHLMQBDYLNNYHL-VGOFMYFVSA-N 0 0 486.572 4.867 40 30 JJEBRN CCCCOc1cccc(N2C(=NC(=O)[C@@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423340 520902444 /nfs/dbraw/zinc/90/24/44/520902444.db2.gz UIVBODYCOITOQR-MHBFREIOSA-N 0 0 486.659 4.661 40 30 JJEBRN CCC(=O)/C(=N\Nc1ccccc1)[P@@](=O)(N=c1sn(-c2ccccc2)nc1C(=O)CC)OC ZINC000016610018 521066785 /nfs/dbraw/zinc/06/67/85/521066785.db2.gz OMLIVVFBSLIXMC-FAEJPGCKSA-N 0 0 485.506 4.671 40 30 JJEBRN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OCC ZINC000012412147 521273596 /nfs/dbraw/zinc/27/35/96/521273596.db2.gz KZIMRRVIFWXGSF-BQNIGPCOSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1 ZINC000009015568 521349527 /nfs/dbraw/zinc/34/95/27/521349527.db2.gz CTCYTGUEYIQDTL-DAMQTCOWSA-N 0 0 496.519 4.529 40 30 JJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC(F)F)cc1 ZINC000009373336 521701286 /nfs/dbraw/zinc/70/12/86/521701286.db2.gz FGUHTJNSHWTILW-YEUWRSSNSA-N 0 0 478.477 4.567 40 30 JJEBRN COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C ZINC000008615958 521897491 /nfs/dbraw/zinc/89/74/91/521897491.db2.gz RISQLSDJKWUXJZ-LRLQUIJMSA-N 0 0 452.547 4.511 40 30 JJEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1 ZINC000015223924 521984292 /nfs/dbraw/zinc/98/42/92/521984292.db2.gz AFTJQLPUITVNHR-UECXUJMOSA-N 0 0 495.373 4.568 40 30 JJEBRN COc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1O ZINC000016194675 522022080 /nfs/dbraw/zinc/02/20/80/522022080.db2.gz HGPOUVBJUVZBCT-SSDVNMTOSA-N 0 0 484.188 4.509 40 30 JJEBRN CN(C)c1ccc(C=[NH+][N-]c2nnc([N-][NH+]=Cc3ccc(N(C)C)cc3)c3ccccc23)cc1 ZINC000016186376 522135439 /nfs/dbraw/zinc/13/54/39/522135439.db2.gz KPNQXYFFSZVEPJ-XUIWWLCJSA-N 0 0 452.566 4.654 40 30 JJEBRN CN(C)c1ccc(C=[NH+][N-]c2nnc([N-][NH+]=Cc3ccc(N(C)C)cc3)c3ccccc23)cc1 ZINC000031669991 522135658 /nfs/dbraw/zinc/13/56/58/522135658.db2.gz KPNQXYFFSZVEPJ-HJTNQMAYSA-N 0 0 452.566 4.654 40 30 JJEBRN COC(=O)/C(=C\C(=O)c1ccccc1)N/N=C(/c1ccccc1)c1ccccc1Br ZINC000015218749 522740866 /nfs/dbraw/zinc/74/08/66/522740866.db2.gz KAWHOINHYFMAMO-JMQSRZJESA-N 0 0 463.331 4.731 40 30 JJEBRN COc1ccc(-c2nc3ccccc3c(=O)n2/N=C/c2ccccc2Br)cc1OC ZINC000003019176 523230004 /nfs/dbraw/zinc/23/00/04/523230004.db2.gz NUYXAEWOHFIEJG-AFUMVMLFSA-N 0 0 464.319 4.725 40 30 JJEBRN COc1ccc(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CCN2CCOCC2)c(OC)c1 ZINC000001339852 523469807 /nfs/dbraw/zinc/46/98/07/523469807.db2.gz VMFYGHVZRNLKFV-BYYHNAKLSA-N 0 0 492.645 4.796 40 30 JJEBRN CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000016577884 523739632 /nfs/dbraw/zinc/73/96/32/523739632.db2.gz ZUKUMZQIERBWDT-UHFFFAOYSA-N 0 0 470.997 4.520 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 ZINC000009762354 523943026 /nfs/dbraw/zinc/94/30/26/523943026.db2.gz QXIRLBSFTVBOHY-VYAXVDJTSA-N 0 0 471.351 4.689 40 30 JJEBRN COc1ccccc1C1CC(=O)C(=C2N(Cc3ccccc3)CCN2Cc2ccccc2)C(=O)C1 ZINC000020800754 524373322 /nfs/dbraw/zinc/37/33/22/524373322.db2.gz FYBGNVZTFUDPMF-UHFFFAOYSA-N 0 0 466.581 4.940 40 30 JJEBRN Cc1cc(C)n(-c2nc(N=NCc3ccc(F)cc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000015221699 524498260 /nfs/dbraw/zinc/49/82/60/524498260.db2.gz SJKUDIIFYIVRDB-WYMPLXKRSA-N 0 0 481.333 4.765 40 30 JJEBRN Cc1ccc(Cl)cc1N1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(C#N)cc2)CC1 ZINC000026438921 524737402 /nfs/dbraw/zinc/73/74/02/524737402.db2.gz NNBHCZXOHFSMTR-DEOSSOPVSA-N 0 0 462.001 4.533 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000008934814 525388831 /nfs/dbraw/zinc/38/88/31/525388831.db2.gz CSCOFSRZKKLHKJ-VWLOTQADSA-N 0 0 473.525 4.533 40 30 JJEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NNc2ccc(I)cc2)o1 ZINC000009262024 525452134 /nfs/dbraw/zinc/45/21/34/525452134.db2.gz CJQZWPHNOFIFAQ-RGVLZGJSSA-N 0 0 463.231 4.914 40 30 JJEBRN Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(Cl)cc1 ZINC000003296559 526379577 /nfs/dbraw/zinc/37/95/77/526379577.db2.gz TWJROVRVWINECL-PGGKNCGUSA-N 0 0 468.797 4.837 40 30 JJEBRN Cc1nonc1CN(C)c1nc(N=NCc2cccc3ccccc32)nc(Oc2ccccc2)n1 ZINC000008780830 526702333 /nfs/dbraw/zinc/70/23/33/526702333.db2.gz WTYVVKJRPGCVTB-CVKSISIWSA-N 0 0 466.505 4.591 40 30 JJEBRN O=C1c2cccc3cccc(c32)C(=O)N1/N=C/c1c(O)cc(Br)cc1Br ZINC000016431701 527127341 /nfs/dbraw/zinc/12/73/41/527127341.db2.gz RZYBDXDDCWSCQA-LSFURLLWSA-N 0 0 474.108 4.701 40 30 JJEBRN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000008861685 527345819 /nfs/dbraw/zinc/34/58/19/527345819.db2.gz VSFUITQTEFDEKJ-PCLIKHOPSA-N 0 0 467.514 4.877 40 30 JJEBRN O=[N+]([O-])c1ccc(N2CCN(c3ccc(/C=N\c4cccc5nsnc54)cc3[N+](=O)[O-])CC2)cc1 ZINC000016430856 527361984 /nfs/dbraw/zinc/36/19/84/527361984.db2.gz MDHAUQZZDPYIGH-IWIPYMOSSA-N 0 0 489.517 4.585 40 30 JJEBRN O=C(C=Cc1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)C=Cc1ccccc1 ZINC000005664071 527630020 /nfs/dbraw/zinc/63/00/20/527630020.db2.gz UHSXOCZMZZRUJK-KZZZAHLNSA-N 0 0 487.559 4.960 40 30 JJEBRN O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)cc1 ZINC000013305359 527660895 /nfs/dbraw/zinc/66/08/95/527660895.db2.gz BCTKDUQZTOOZEX-LYBHJNIJSA-N 0 0 473.701 4.987 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000000781342 553779535 /nfs/dbraw/zinc/77/95/35/553779535.db2.gz JGMJONOJAJJJIT-VOIUYBSRSA-N 0 0 453.560 4.690 40 30 JJEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000878401 553814267 /nfs/dbraw/zinc/81/42/67/553814267.db2.gz MNTDIJWYFYPHTB-VWLOTQADSA-N 0 0 476.573 4.955 40 30 JJEBRN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)N2CCOCC2)c1C#N ZINC000000892302 553829934 /nfs/dbraw/zinc/82/99/34/553829934.db2.gz QFJSNDKCPYHXCK-UHFFFAOYSA-N 0 0 459.571 4.555 40 30 JJEBRN COc1ccc2c(cc(C)c3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)n32)c1 ZINC000000928526 553866189 /nfs/dbraw/zinc/86/61/89/553866189.db2.gz NTUGRBCODLLURK-ZDUSSCGKSA-N 0 0 477.615 4.988 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 ZINC000002074414 554024008 /nfs/dbraw/zinc/02/40/08/554024008.db2.gz APNRFDYJMXXXFT-SIBVEZHUSA-N 0 0 477.557 4.724 40 30 JJEBRN COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005889381 554495258 /nfs/dbraw/zinc/49/52/58/554495258.db2.gz VBTCEGMIRORDEZ-XYGWBWBKSA-N 0 0 495.448 4.564 40 30 JJEBRN COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006136393 554508161 /nfs/dbraw/zinc/50/81/61/554508161.db2.gz WUVTXDNWPHRAOB-FYJGNVAPSA-N 0 0 475.482 4.714 40 30 JJEBRN CCOc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1OCc1c(F)cccc1Cl ZINC000006143398 554508797 /nfs/dbraw/zinc/50/87/97/554508797.db2.gz IQZOYZRFMCGHIR-PGGKNCGUSA-N 0 0 451.285 4.640 40 30 JJEBRN CCOc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Br)cc1 ZINC000006143399 554509227 /nfs/dbraw/zinc/50/92/27/554509227.db2.gz YWIBYLPQLOVFID-AUEPDCJTSA-N 0 0 477.746 4.610 40 30 JJEBRN C=CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811890 554692963 /nfs/dbraw/zinc/69/29/63/554692963.db2.gz TXLJPJKVGJRZFA-SRZZPIQSSA-N 0 0 456.711 4.642 40 30 JJEBRN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1cccnc1 ZINC000008883121 554777919 /nfs/dbraw/zinc/77/79/19/554777919.db2.gz IQLNPQFIIUDMTE-CQSZACIVSA-N 0 0 455.613 4.545 40 30 JJEBRN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1cccnc1 ZINC000008883119 554777926 /nfs/dbraw/zinc/77/79/26/554777926.db2.gz IQLNPQFIIUDMTE-AWEZNQCLSA-N 0 0 455.613 4.545 40 30 JJEBRN Cc1ccc(C)c(-n2c3nnc(S[C@H](C)C(=O)Nc4ccccc4C#N)n3c3ccccc3c2=O)c1 ZINC000009558751 555351768 /nfs/dbraw/zinc/35/17/68/555351768.db2.gz RNUKWKDJTMDIII-GOSISDBHSA-N 0 0 494.580 4.641 40 30 JJEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000013302611 555373448 /nfs/dbraw/zinc/37/34/48/555373448.db2.gz QRCSCMINXUZSDR-KPSTZBGQSA-N 0 0 463.291 4.602 40 30 JJEBRN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(O)c(C)c3O)n2)cc1OC ZINC000013305379 555374677 /nfs/dbraw/zinc/37/46/77/555374677.db2.gz GFEDYJLCAIBZTA-JFLMPSFJSA-N 0 0 456.502 4.993 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 ZINC000013679105 555570481 /nfs/dbraw/zinc/57/04/81/555570481.db2.gz ZJOOJIQDRDUXEQ-INIZCTEOSA-N 0 0 483.417 4.739 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000020058869 555622299 /nfs/dbraw/zinc/62/22/99/555622299.db2.gz RTRORQVJAQQTLF-BCHFMIIMSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC(C)C ZINC000010119073 555629501 /nfs/dbraw/zinc/62/95/01/555629501.db2.gz RIEIMGXPAIRXPB-SSDVNMTOSA-N 0 0 458.727 4.864 40 30 JJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013842981 555632466 /nfs/dbraw/zinc/63/24/66/555632466.db2.gz KUDNETBYMHMMHG-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013845624 555633646 /nfs/dbraw/zinc/63/36/46/555633646.db2.gz DSCHGQDOKSUZHI-UHFFFAOYSA-N 0 0 478.496 4.801 40 30 JJEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccccc1-c1ccccc1)OCO3 ZINC000020151186 555668172 /nfs/dbraw/zinc/66/81/72/555668172.db2.gz PSGQXTUYFAPYCT-UHFFFAOYSA-N 0 0 451.486 4.736 40 30 JJEBRN C=CCn1c(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)nnc1-c1ccc(Br)cc1 ZINC000020161302 555677372 /nfs/dbraw/zinc/67/73/72/555677372.db2.gz HNAUKFSGOKQPTJ-UHFFFAOYSA-N 0 0 471.340 4.970 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000014133280 555700992 /nfs/dbraw/zinc/70/09/92/555700992.db2.gz FPOZSPMSIWQAKN-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014133433 555701793 /nfs/dbraw/zinc/70/17/93/555701793.db2.gz WMYJCFDCUSFNPN-UHFFFAOYSA-N 0 0 487.969 4.952 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133821 555702101 /nfs/dbraw/zinc/70/21/01/555702101.db2.gz IZUNPGRYZCSIMV-OAQYLSRUSA-N 0 0 484.025 4.975 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1ccccc1 ZINC000014134262 555702711 /nfs/dbraw/zinc/70/27/11/555702711.db2.gz UEFOYFKDXCACFK-UHFFFAOYSA-N 0 0 450.608 4.883 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 ZINC000010434131 555708879 /nfs/dbraw/zinc/70/88/79/555708879.db2.gz SSADLUHJJKZVBX-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(Cl)ccc2C)cc1 ZINC000020236378 555729703 /nfs/dbraw/zinc/72/97/03/555729703.db2.gz SYJYPXRKBSCALX-UHFFFAOYSA-N 0 0 467.978 4.857 40 30 JJEBRN Cc1ccc(NC(=S)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 ZINC000014730366 555839138 /nfs/dbraw/zinc/83/91/38/555839138.db2.gz WFZYBHXPCJWFHK-UHFFFAOYSA-N 0 0 457.607 4.880 40 30 JJEBRN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000023253762 556035250 /nfs/dbraw/zinc/03/52/50/556035250.db2.gz YTDJBDSXAQZSFV-OAQYLSRUSA-N 0 0 464.679 4.917 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000012555479 556040705 /nfs/dbraw/zinc/04/07/05/556040705.db2.gz PFAZHIWJDBWAIW-KOEQRZSOSA-N 0 0 482.562 4.650 40 30 JJEBRN CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920290 556067569 /nfs/dbraw/zinc/06/75/69/556067569.db2.gz XPPJREYGZLGRSL-XMMPIXPASA-N 0 0 461.514 4.680 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000015920281 556067577 /nfs/dbraw/zinc/06/75/77/556067577.db2.gz SLZZUMQTBQDXRN-QFIPXVFZSA-N 0 0 467.905 4.771 40 30 JJEBRN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920292 556067590 /nfs/dbraw/zinc/06/75/90/556067590.db2.gz JWDLFOQPFBQRJT-XMMPIXPASA-N 0 0 477.513 4.517 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccnc3)c2c1 ZINC000015920443 556068700 /nfs/dbraw/zinc/06/87/00/556068700.db2.gz QWZNQSUCRHTKKR-DEOSSOPVSA-N 0 0 471.488 4.532 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920445 556068880 /nfs/dbraw/zinc/06/88/80/556068880.db2.gz CHHAYUVBXLGYKW-DEOSSOPVSA-N 0 0 471.488 4.532 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccn2)cc1 ZINC000015920463 556069076 /nfs/dbraw/zinc/06/90/76/556069076.db2.gz YJKXIDCCMQXQMS-AREMUKBSSA-N 0 0 497.551 4.791 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCCC3 ZINC000023597205 556079506 /nfs/dbraw/zinc/07/95/06/556079506.db2.gz ILXIIUMVBBJTBV-UHFFFAOYSA-N 0 0 484.672 4.899 40 30 JJEBRN CCOc1ccc(/C=C(/C(=O)c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC ZINC000017142444 556224719 /nfs/dbraw/zinc/22/47/19/556224719.db2.gz CLIZAAUVHUOARP-ULJHMMPZSA-N 0 0 452.528 4.800 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S ZINC000026712528 556259848 /nfs/dbraw/zinc/25/98/48/556259848.db2.gz KTQXZBXOSHGVIB-ZHZULCJRSA-N 0 0 456.545 4.748 40 30 JJEBRN COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017919771 556271714 /nfs/dbraw/zinc/27/17/14/556271714.db2.gz GRHRDDLVMYFUJB-SGNDLWITSA-N 0 0 485.565 4.558 40 30 JJEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1)OCCO3 ZINC000013086557 556286493 /nfs/dbraw/zinc/28/64/93/556286493.db2.gz GKPAMNJVSJHLRC-UHFFFAOYSA-N 0 0 460.540 4.732 40 30 JJEBRN COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C1=O)cn2C ZINC000028182676 556317078 /nfs/dbraw/zinc/31/70/78/556317078.db2.gz JNJPVZWFBFANFT-ZRGSRPPYSA-N 0 0 469.493 4.925 40 30 JJEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000028617756 556337110 /nfs/dbraw/zinc/33/71/10/556337110.db2.gz NTZIPVNJMNBOIE-VYYCAZPPSA-N 0 0 475.505 4.740 40 30 JJEBRN CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030881964 556386776 /nfs/dbraw/zinc/38/67/76/556386776.db2.gz PLULYCBWVSYNHR-QKDODKLFSA-N 0 0 493.673 4.539 40 30 biogenic,in-vitro JJEBRN COc1ccc(CN=Nc2nnc(N=NCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC ZINC000031670000 556401531 /nfs/dbraw/zinc/40/15/31/556401531.db2.gz JFVDLBPHYMRMFM-USYBVIFISA-N 0 0 486.532 4.556 40 30 JJEBRN Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000032635243 556456794 /nfs/dbraw/zinc/45/67/94/556456794.db2.gz ZITLZXIYXJGHNC-PSMZEYKDSA-N 0 0 499.496 4.638 40 30 JJEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000059433763 569603799 /nfs/dbraw/zinc/60/37/99/569603799.db2.gz BMMJSAHNIOFEQP-UVHMKAGCSA-N 0 0 490.541 4.715 40 30 JJEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 ZINC000033655485 569629909 /nfs/dbraw/zinc/62/99/09/569629909.db2.gz KITLVTRBKFQORQ-AWEZNQCLSA-N 0 0 457.943 4.809 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033695017 569630947 /nfs/dbraw/zinc/63/09/47/569630947.db2.gz XEAMKBHFSHOICY-QHCPKHFHSA-N 0 0 493.633 4.639 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(F)cc2)C2=C1CCCC2=O ZINC000033707398 569631297 /nfs/dbraw/zinc/63/12/97/569631297.db2.gz PUEIBTPUFFSEBG-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3F)c2)C2=C1CCCC2=O ZINC000033722606 569632131 /nfs/dbraw/zinc/63/21/31/569632131.db2.gz TVXTUOBNTBKDSD-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033744776 569633319 /nfs/dbraw/zinc/63/33/19/569633319.db2.gz SDIKXIHTANUPIS-KRWDZBQOSA-N 0 0 489.576 4.978 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br ZINC000033771020 569634121 /nfs/dbraw/zinc/63/41/21/569634121.db2.gz XHOWBYCVLRDCCF-LSHDLFTRSA-N 0 0 456.793 4.508 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000033834451 569636205 /nfs/dbraw/zinc/63/62/05/569636205.db2.gz FZFMJVMXSXMZIG-LZGLPUDESA-N 0 0 493.625 4.749 40 30 JJEBRN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1[N+](=O)[O-] ZINC000033921390 569637612 /nfs/dbraw/zinc/63/76/12/569637612.db2.gz BRAKCNCMHCOUGR-IWIPYMOSSA-N 0 0 456.466 4.722 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC)c(C#N)c1C ZINC000034690668 569645698 /nfs/dbraw/zinc/64/56/98/569645698.db2.gz ZRWLACZABSLUAK-UHFFFAOYSA-N 0 0 490.010 4.768 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1 ZINC000034829022 569662991 /nfs/dbraw/zinc/66/29/91/569662991.db2.gz WWSQVNXSTFMRJK-KSEXSDGBSA-N 0 0 457.284 4.786 40 30 JJEBRN COc1ccc2c(c1OC)C(=O)O[C@H]2CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000035005614 569673799 /nfs/dbraw/zinc/67/37/99/569673799.db2.gz CISAKAXFWOLGBK-AFDYPQSWSA-N 0 0 492.444 4.638 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2OC)cc1OC ZINC000035147223 569675902 /nfs/dbraw/zinc/67/59/02/569675902.db2.gz RRZQVVIFJGSKSD-LLHNEZGQSA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164259 569676522 /nfs/dbraw/zinc/67/65/22/569676522.db2.gz SGGKZWMMCOULJY-NDEPHWFRSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)c2c1 ZINC000035164845 569676756 /nfs/dbraw/zinc/67/67/56/569676756.db2.gz IGORULZKRARZQH-RUZDIDTESA-N 0 0 452.510 4.998 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035165158 569676883 /nfs/dbraw/zinc/67/68/83/569676883.db2.gz NHXFLYMPAOKFHI-VWLOTQADSA-N 0 0 486.499 4.842 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc(O)c2)cc1 ZINC000035165340 569677144 /nfs/dbraw/zinc/67/71/44/569677144.db2.gz KAEAYNTYADEYEX-SANMLTNESA-N 0 0 498.535 4.712 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccccc2Cl)cc1Br ZINC000035385869 569686937 /nfs/dbraw/zinc/68/69/37/569686937.db2.gz LPEIARJUESCDIU-FOKLQQMPSA-N 0 0 470.820 4.898 40 30 JJEBRN COC(=O)/C=C1/S/C(=N\C(=O)c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1=O ZINC000071773588 569698106 /nfs/dbraw/zinc/69/81/06/569698106.db2.gz SDGLYCKTPKZBGI-XNMCOPNFSA-N 0 0 469.733 4.980 40 30 in-vitro JJEBRN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C\c5ccc(Cl)cc5)nn4cnc32)cc1 ZINC000095101273 569721845 /nfs/dbraw/zinc/72/18/45/569721845.db2.gz TYALQXBIKZLIAW-PPDIBHTLSA-N 0 0 460.925 4.898 40 30 JJEBRN O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc1 ZINC000095537677 569726073 /nfs/dbraw/zinc/72/60/73/569726073.db2.gz UHIXUMRTPXHFPS-UHFFFAOYSA-N 0 0 466.174 4.987 40 30 JJEBRN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O ZINC000100302905 569757100 /nfs/dbraw/zinc/75/71/00/569757100.db2.gz PLQKHNPZPRTISL-AELYMUBJSA-N 0 0 477.601 4.810 40 30 in-vitro JJEBRN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O ZINC000036612724 569777933 /nfs/dbraw/zinc/77/79/33/569777933.db2.gz JWDLIWXTVZSUMT-UHFFFAOYSA-N 0 0 491.565 4.908 40 30 JJEBRN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036628863 569779187 /nfs/dbraw/zinc/77/91/87/569779187.db2.gz OGEXWLRKKOSOEU-CMDGGOBGSA-N 0 0 453.329 4.986 40 30 JJEBRN Cn1c(N)c(-c2nc(N)nc(Nc3ccccc3)n2)s/c1=N/C(=N/c1ccccc1)c1ccccc1 ZINC000101295107 569790133 /nfs/dbraw/zinc/79/01/33/569790133.db2.gz JFVOTUPPVZPSHG-XYHFKZSOSA-N 0 0 493.600 4.526 40 30 JJEBRN CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O ZINC000101462243 569798478 /nfs/dbraw/zinc/79/84/78/569798478.db2.gz FNVVCPDDRVQZOA-UHFFFAOYSA-N 0 0 488.430 4.562 40 30 JJEBRN CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O ZINC000101461960 569798510 /nfs/dbraw/zinc/79/85/10/569798510.db2.gz ULKDNMPCNRBHPD-UHFFFAOYSA-N 0 0 451.615 4.888 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O ZINC000101486836 569799397 /nfs/dbraw/zinc/79/93/97/569799397.db2.gz GPLHKBJPVNNTCM-BEJYLZJOSA-N 0 0 487.581 4.672 40 30 JJEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1 ZINC000101586617 569801584 /nfs/dbraw/zinc/80/15/84/569801584.db2.gz CHOSNIIZBOBXBQ-LKGQYPBNSA-N 0 0 483.924 4.843 40 30 JJEBRN CN1c2ccc(S(=O)(=O)N=C3C=C(Nc4ccccc4)C(=O)c4ccccc43)c3cccc(c23)C1=O ZINC000102605589 569814540 /nfs/dbraw/zinc/81/45/40/569814540.db2.gz AFJQNELDQRPNFV-SWKFRHMKSA-N 0 0 493.544 4.800 40 30 JJEBRN FC(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F ZINC000103542332 569836066 /nfs/dbraw/zinc/83/60/66/569836066.db2.gz SDHACMJGKDFVNC-UHFFFAOYSA-N 0 0 460.133 4.913 40 30 JJEBRN CC(=O)C(CCC(C)=NNC(=S)NC1CCCCC1)=C(C)NNC(=S)NC1CCCCC1 ZINC000104064318 569840272 /nfs/dbraw/zinc/84/02/72/569840272.db2.gz UPVGCCKTZUBBGU-XKTQESQWSA-N 0 0 480.748 4.944 40 30 JJEBRN OC(C=CN=NCCC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl ZINC000104302802 569845021 /nfs/dbraw/zinc/84/50/21/569845021.db2.gz WZVCDNUTHWTVSU-IZLNRACGSA-N 0 0 481.982 4.612 40 30 JJEBRN CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1 ZINC000105127148 569852731 /nfs/dbraw/zinc/85/27/31/569852731.db2.gz UYKHDQDMFRJJME-LRYQRTRASA-N 0 0 482.602 4.700 40 30 JJEBRN COc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1 ZINC000107603197 569856711 /nfs/dbraw/zinc/85/67/11/569856711.db2.gz BVFBEBRZNOVAQE-UHFFFAOYSA-N 0 0 486.568 4.756 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000107892932 569857809 /nfs/dbraw/zinc/85/78/09/569857809.db2.gz HEQPXRUNQPHONH-UHFFFAOYSA-N 0 0 494.379 4.571 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000108059624 569858443 /nfs/dbraw/zinc/85/84/43/569858443.db2.gz GTFMKZQOEJQFOD-HNNXBMFYSA-N 0 0 487.988 4.787 40 30 JJEBRN O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccccc1F ZINC000108175294 569858943 /nfs/dbraw/zinc/85/89/43/569858943.db2.gz DADWTBOOSOBZAT-UHFFFAOYSA-N 0 0 461.489 4.971 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000108191932 569859004 /nfs/dbraw/zinc/85/90/04/569859004.db2.gz KOCLOXVRBUBARE-HNNXBMFYSA-N 0 0 487.988 4.787 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2F)C2=C1CCCC2=O ZINC000108983864 569860177 /nfs/dbraw/zinc/86/01/77/569860177.db2.gz VZGKEOSNNFDFKD-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN C=CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br ZINC000113836966 569862225 /nfs/dbraw/zinc/86/22/25/569862225.db2.gz MUUKDNGWVPDPNA-YBEGLDIGSA-N 0 0 492.192 4.547 40 30 JJEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918235 569863322 /nfs/dbraw/zinc/86/33/22/569863322.db2.gz QNQACIGXQHKRNE-PNJTVWFSSA-N 0 0 480.653 4.609 40 30 JJEBRN CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918515 569863354 /nfs/dbraw/zinc/86/33/54/569863354.db2.gz PXRDIEDWVBDAAX-YITCJDPVSA-N 0 0 455.639 4.709 40 30 JJEBRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000136133731 569864572 /nfs/dbraw/zinc/86/45/72/569864572.db2.gz ZPEIYUMLGKDPBB-CCDWMCETSA-N 0 0 499.592 4.867 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000138517104 569865855 /nfs/dbraw/zinc/86/58/55/569865855.db2.gz ZVYXALBLXASFEL-UIDQEFQQSA-N 0 0 493.625 4.749 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000205696773 569874145 /nfs/dbraw/zinc/87/41/45/569874145.db2.gz HAJXPPATKNNUCA-KGENOOAVSA-N 0 0 467.543 4.602 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1ccccc1 ZINC000205780877 569874322 /nfs/dbraw/zinc/87/43/22/569874322.db2.gz CBRNVYMARAZHJJ-HYARGMPZSA-N 0 0 481.570 4.991 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OCC ZINC000214493829 569876705 /nfs/dbraw/zinc/87/67/05/569876705.db2.gz UPGNPJGIMXMQGU-CPNJWEJPSA-N 0 0 472.950 4.979 40 30 JJEBRN C#CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000216833151 569879680 /nfs/dbraw/zinc/87/96/80/569879680.db2.gz JQVHRGHENLJXIZ-UHFFFAOYSA-N 0 0 470.690 4.712 40 30 JJEBRN C#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1 ZINC000216834663 569879708 /nfs/dbraw/zinc/87/97/08/569879708.db2.gz GUEVYAHFDIZUNA-UHFFFAOYSA-N 0 0 488.680 4.851 40 30 JJEBRN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 ZINC000217653854 569880930 /nfs/dbraw/zinc/88/09/30/569880930.db2.gz INGGWUPZFNEDJH-AZCDICLMSA-N 0 0 488.492 4.778 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1C ZINC000222811866 569891772 /nfs/dbraw/zinc/89/17/72/569891772.db2.gz RKPPAQGKXJLJOV-UHFFFAOYSA-N 0 0 489.597 4.985 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223212540 569903647 /nfs/dbraw/zinc/90/36/47/569903647.db2.gz ORWCPXJDSUWUFQ-VWLOTQADSA-N 0 0 464.968 4.964 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 ZINC000223280027 569905997 /nfs/dbraw/zinc/90/59/97/569905997.db2.gz LTKQAWFEYCAMBY-MHZLTWQESA-N 0 0 456.586 4.570 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)s1 ZINC000223386852 569909513 /nfs/dbraw/zinc/90/95/13/569909513.db2.gz GWIBOMUJCKFNHV-UHFFFAOYSA-N 0 0 488.660 4.652 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000224790078 569957717 /nfs/dbraw/zinc/95/77/17/569957717.db2.gz ZKZPJDSZKIQGCG-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000408594673 569965648 /nfs/dbraw/zinc/96/56/48/569965648.db2.gz JJNWNYWERANNNM-MZJWZYIUSA-N 0 0 494.345 4.898 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000408595204 569965935 /nfs/dbraw/zinc/96/59/35/569965935.db2.gz LFBSHHSQFQRHFQ-UHFFFAOYSA-N 0 0 475.530 4.835 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccccc1OC ZINC000408597142 569967311 /nfs/dbraw/zinc/96/73/11/569967311.db2.gz XETIHFVHCJUVMR-UHFFFAOYSA-N 0 0 460.559 4.936 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cc(Br)ccc1O ZINC000408599956 569968317 /nfs/dbraw/zinc/96/83/17/569968317.db2.gz PMQCZNXFEKFDDW-UHFFFAOYSA-N 0 0 487.379 4.533 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1O ZINC000408600475 569968538 /nfs/dbraw/zinc/96/85/38/569968538.db2.gz ZMALOAZDRMUEEA-UHFFFAOYSA-N 0 0 459.369 4.638 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 ZINC000408614799 569974210 /nfs/dbraw/zinc/97/42/10/569974210.db2.gz IEUWYFBRWVJBRR-UHFFFAOYSA-N 0 0 450.560 4.648 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1Cl ZINC000408702405 570022396 /nfs/dbraw/zinc/02/23/96/570022396.db2.gz BPNLSEXFYIOYNG-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Br)cc1 ZINC000408702373 570022411 /nfs/dbraw/zinc/02/24/11/570022411.db2.gz ANBJIPYRFCYQHD-GOSISDBHSA-N 0 0 464.381 4.904 40 30 JJEBRN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702372 570022433 /nfs/dbraw/zinc/02/24/33/570022433.db2.gz AFVDWKURTZULMZ-QFIPXVFZSA-N 0 0 473.953 4.838 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1Cl ZINC000408702403 570022439 /nfs/dbraw/zinc/02/24/39/570022439.db2.gz BPNLSEXFYIOYNG-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 ZINC000408702569 570022626 /nfs/dbraw/zinc/02/26/26/570022626.db2.gz KKGYAHGVJUSLJU-JOCHJYFZSA-N 0 0 473.953 4.751 40 30 JJEBRN CCc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408703002 570022965 /nfs/dbraw/zinc/02/29/65/570022965.db2.gz ZRVIZNBGNGVPJA-JOCHJYFZSA-N 0 0 452.507 4.551 40 30 JJEBRN CCOc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702929 570022983 /nfs/dbraw/zinc/02/29/83/570022983.db2.gz VUFMFKKGTJUNRQ-BVYAJCBJSA-N 0 0 465.546 4.584 40 30 JJEBRN N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000225863437 570025443 /nfs/dbraw/zinc/02/54/43/570025443.db2.gz LIGAPCLJFOJMJD-UHFFFAOYSA-N 0 0 465.962 4.800 40 30 JJEBRN O=C(Oc1ccc(C=NNc2nc3ccccc3s2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000408725097 570027922 /nfs/dbraw/zinc/02/79/22/570027922.db2.gz JDBIUGRTCXLBOG-WSDLNYQXSA-N 0 0 463.431 4.778 40 30 JJEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000408729067 570028601 /nfs/dbraw/zinc/02/86/01/570028601.db2.gz COUDPJCTQROFSX-JGZDWKDESA-N 0 0 499.375 4.984 40 30 JJEBRN COc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731391 570029235 /nfs/dbraw/zinc/02/92/35/570029235.db2.gz MBLAYTNQBRXZAI-QFIPXVFZSA-N 0 0 455.536 4.751 40 30 JJEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408742105 570032525 /nfs/dbraw/zinc/03/25/25/570032525.db2.gz UXAUGUCOGPHRCI-BRJLIKDPSA-N 0 0 453.267 4.797 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 ZINC000226017212 570033084 /nfs/dbraw/zinc/03/30/84/570033084.db2.gz CFYMGYDGIXRXLT-UHFFFAOYSA-N 0 0 474.369 4.695 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226019799 570033260 /nfs/dbraw/zinc/03/32/60/570033260.db2.gz LGVVVIBWGUNRKE-UHFFFAOYSA-N 0 0 474.369 4.695 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)nc1 ZINC000408748994 570033386 /nfs/dbraw/zinc/03/33/86/570033386.db2.gz DHIUBKSXDCFSNF-YVNNLAQVSA-N 0 0 472.255 4.686 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccc(F)cc2)cc1 ZINC000226027659 570033433 /nfs/dbraw/zinc/03/34/33/570033433.db2.gz MRYLUJPBAHLOLT-UHFFFAOYSA-N 0 0 477.561 4.519 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1C#N ZINC000408751471 570034386 /nfs/dbraw/zinc/03/43/86/570034386.db2.gz ZTTBQSRJOOLVQU-GATIEOLUSA-N 0 0 482.294 4.658 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)S2)cc1 ZINC000408752315 570034637 /nfs/dbraw/zinc/03/46/37/570034637.db2.gz DHGUORGTTWERSR-HAHDFKILSA-N 0 0 489.553 4.613 40 30 JJEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cc(Br)ccc1O ZINC000408752871 570034730 /nfs/dbraw/zinc/03/47/30/570034730.db2.gz LCSSVPXZUUMPTH-MKMNVTDBSA-N 0 0 454.689 4.608 40 30 JJEBRN CCOc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1OC ZINC000408754481 570035180 /nfs/dbraw/zinc/03/51/80/570035180.db2.gz VFXAXCVBWQZRDM-GZTJUZNOSA-N 0 0 480.327 4.590 40 30 JJEBRN Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)c(C)c1 ZINC000226070395 570035655 /nfs/dbraw/zinc/03/56/55/570035655.db2.gz SAALAROHHSPWDN-UHFFFAOYSA-N 0 0 475.614 4.550 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(I)c1O ZINC000408758423 570036193 /nfs/dbraw/zinc/03/61/93/570036193.db2.gz JSDIMSYBTCZUTJ-BOPFTXTBSA-N 0 0 494.354 4.850 40 30 JJEBRN COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1[N+](=O)[O-] ZINC000408759974 570036522 /nfs/dbraw/zinc/03/65/22/570036522.db2.gz PIIRYFPRIBIOPL-SXGWCWSVSA-N 0 0 462.325 4.874 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1Cl ZINC000226083192 570036693 /nfs/dbraw/zinc/03/66/93/570036693.db2.gz WJXRTZDLSROUAF-UHFFFAOYSA-N 0 0 469.950 4.533 40 30 JJEBRN CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000408763910 570037562 /nfs/dbraw/zinc/03/75/62/570037562.db2.gz PZXQPKYKEMRFNH-QGMBQPNBSA-N 0 0 488.092 4.873 40 30 JJEBRN CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 ZINC000408765069 570037761 /nfs/dbraw/zinc/03/77/61/570037761.db2.gz JZVQXIQKQHCNMK-KQWNVCNZSA-N 0 0 473.554 4.994 40 30 JJEBRN O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)c1ccc(Br)cc1 ZINC000408768187 570038342 /nfs/dbraw/zinc/03/83/42/570038342.db2.gz CPZYIXXAPQNNJA-SRZZPIQSSA-N 0 0 453.745 4.925 40 30 JJEBRN O=C(NCc1ccccc1)c1c(/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc2c1CCCC2 ZINC000408775055 570039915 /nfs/dbraw/zinc/03/99/15/570039915.db2.gz YCQDDCJMELLFNS-ZMFRSBBQSA-N 0 0 463.515 4.944 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1C ZINC000408783836 570042434 /nfs/dbraw/zinc/04/24/34/570042434.db2.gz NOMCUIAEGPVLCR-OPEKNORGSA-N 0 0 472.314 4.804 40 30 JJEBRN CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC#N ZINC000408785201 570042778 /nfs/dbraw/zinc/04/27/78/570042778.db2.gz ZRPXQNHSTLKSKS-AFHVAHMMSA-N 0 0 488.407 4.912 40 30 JJEBRN COC(=O)c1ccc(-n2c(C)cc([C@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)c2C)cc1 ZINC000408791624 570044046 /nfs/dbraw/zinc/04/40/46/570044046.db2.gz ZTKNSAHOKZAADX-XMMPIXPASA-N 0 0 482.536 4.622 40 30 JJEBRN CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408792116 570044106 /nfs/dbraw/zinc/04/41/06/570044106.db2.gz IBKNZEMOXTUFNC-LJQANCHMSA-N 0 0 454.320 4.589 40 30 JJEBRN COc1cc(Br)cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)c1O ZINC000408806548 570047701 /nfs/dbraw/zinc/04/77/01/570047701.db2.gz BFNRMRHCIIBOQI-SOFYXZRVSA-N 0 0 478.324 4.580 40 30 JJEBRN CSc1nncn1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000408808897 570048524 /nfs/dbraw/zinc/04/85/24/570048524.db2.gz FWOIJGJFBHYIFX-ZVBGSRNCSA-N 0 0 482.201 4.986 40 30 JJEBRN C=CCn1c(C)c([C@H]([C@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 ZINC000408809821 570048780 /nfs/dbraw/zinc/04/87/80/570048780.db2.gz JNBZVPSFXFTQOV-YHRDWRAESA-N 0 0 465.634 4.952 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I ZINC000408816546 570050647 /nfs/dbraw/zinc/05/06/47/570050647.db2.gz JTJGYBPEUHVMGN-ATVHPVEESA-N 0 0 461.280 4.544 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S1 ZINC000408846727 570054717 /nfs/dbraw/zinc/05/47/17/570054717.db2.gz RQVNSKVLSXMPRT-NVMNQCDNSA-N 0 0 463.353 4.675 40 30 JJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 ZINC000408856663 570056617 /nfs/dbraw/zinc/05/66/17/570056617.db2.gz JNWLVHCWZGEMDQ-BNCCVWRVSA-N 0 0 467.728 4.731 40 30 JJEBRN O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1cccc(Cl)c1 ZINC000408869800 570059230 /nfs/dbraw/zinc/05/92/30/570059230.db2.gz UAPLXSMNDPWGDJ-FOKLQQMPSA-N 0 0 460.715 4.701 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl ZINC000408877568 570061791 /nfs/dbraw/zinc/06/17/91/570061791.db2.gz SKESWXFRDFLKSC-YVLHZVERSA-N 0 0 479.316 4.820 40 30 JJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc2ccccc21 ZINC000408887791 570064898 /nfs/dbraw/zinc/06/48/98/570064898.db2.gz QULFPEILWNZUHX-OVVQPSECSA-N 0 0 474.538 4.770 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Br)c1O ZINC000408895391 570066867 /nfs/dbraw/zinc/06/68/67/570066867.db2.gz HKXHHWHWKCAKOR-UHFFFAOYSA-N 0 0 490.394 4.613 40 30 JJEBRN C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408899820 570068112 /nfs/dbraw/zinc/06/81/12/570068112.db2.gz VYUTUZGTIJKSGU-UHFFFAOYSA-N 0 0 471.981 4.973 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000408912537 570073476 /nfs/dbraw/zinc/07/34/76/570073476.db2.gz NNFYLUUXNZUPLO-AQTFJQEXSA-N 0 0 473.554 4.758 40 30 JJEBRN C=CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC ZINC000408915532 570075259 /nfs/dbraw/zinc/07/52/59/570075259.db2.gz XEMKZHMKCSGSFV-UHFFFAOYSA-N 0 0 460.267 4.717 40 30 JJEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 ZINC000408918301 570076172 /nfs/dbraw/zinc/07/61/72/570076172.db2.gz IVYSFTZLFOBKJN-FPMFRTRJSA-N 0 0 462.332 4.917 40 30 JJEBRN C/N=C1/S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C(=O)N1C ZINC000408928911 570079242 /nfs/dbraw/zinc/07/92/42/570079242.db2.gz FYIZGRPFNIXDAY-HZMZRVLWSA-N 0 0 478.355 4.711 40 30 JJEBRN CC/N=C1/S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)N1CC ZINC000408929479 570079415 /nfs/dbraw/zinc/07/94/15/570079415.db2.gz KASPWHDKKBGPPC-ZUBIIHIGSA-N 0 0 472.479 4.616 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000408930719 570079830 /nfs/dbraw/zinc/07/98/30/570079830.db2.gz BBWDBDNXPNATAF-YVLHZVERSA-N 0 0 477.742 4.769 40 30 JJEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)N1CC ZINC000408930945 570079946 /nfs/dbraw/zinc/07/99/46/570079946.db2.gz FEIAOCLTKQEKJW-OYPKHVMMSA-N 0 0 457.983 4.978 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408931131 570080011 /nfs/dbraw/zinc/08/00/11/570080011.db2.gz HOMHZHPVJSQDSJ-ZMOGYAJESA-N 0 0 481.774 4.632 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000408933716 570080751 /nfs/dbraw/zinc/08/07/51/570080751.db2.gz KISQWKAUDVGZPM-GTFONSFASA-N 0 0 494.354 4.550 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br ZINC000408936631 570081638 /nfs/dbraw/zinc/08/16/38/570081638.db2.gz PKSWPVJFWVPSCB-UNOMPAQXSA-N 0 0 487.375 4.997 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(F)c1 ZINC000408940947 570082529 /nfs/dbraw/zinc/08/25/29/570082529.db2.gz VUCVPVPBLXDQHH-LZYBPNLTSA-N 0 0 481.261 4.724 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)S2)cc1 ZINC000408951327 570084271 /nfs/dbraw/zinc/08/42/71/570084271.db2.gz IRWOXFYWNYULPW-XQNSMLJCSA-N 0 0 473.554 4.994 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408960815 570085791 /nfs/dbraw/zinc/08/57/91/570085791.db2.gz OHCSBUXPQURVJW-YJMOJNCUSA-N 0 0 451.592 4.936 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408961957 570086215 /nfs/dbraw/zinc/08/62/15/570086215.db2.gz VZHZJECVEPJEIJ-MMKHHPBPSA-N 0 0 476.602 4.802 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1OC ZINC000408963643 570086734 /nfs/dbraw/zinc/08/67/34/570086734.db2.gz DATCKGGONMYOSJ-VCHYOVAHSA-N 0 0 463.353 4.757 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408968069 570088121 /nfs/dbraw/zinc/08/81/21/570088121.db2.gz ZHCKJTZCMRGIPB-YBFXNURJSA-N 0 0 466.450 4.821 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc(Br)c1OCC#N ZINC000408985032 570092003 /nfs/dbraw/zinc/09/20/03/570092003.db2.gz KPFIUWSIZZOBLB-BOPFTXTBSA-N 0 0 458.337 4.560 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc(Br)c1OCC#N ZINC000408986405 570092497 /nfs/dbraw/zinc/09/24/97/570092497.db2.gz QIBXGRYWGWPRFW-WQRHYEAKSA-N 0 0 472.364 4.869 40 30 JJEBRN O=S(=O)(NCc1ccc(/C=N/c2ccccc2Cl)o1)c1ccc(Br)cc1 ZINC000408995689 570095391 /nfs/dbraw/zinc/09/53/91/570095391.db2.gz DGBJUKDZYWPLHA-SRZZPIQSSA-N 0 0 453.745 4.925 40 30 JJEBRN CCCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1OCC ZINC000409004745 570097593 /nfs/dbraw/zinc/09/75/93/570097593.db2.gz BRTSHGORAQCTIS-MSXFZWOLSA-N 0 0 461.360 4.804 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C ZINC000409034852 570106367 /nfs/dbraw/zinc/10/63/67/570106367.db2.gz IKAZZBSOQODQGO-WQLSENKSSA-N 0 0 485.206 4.963 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000409043030 570107984 /nfs/dbraw/zinc/10/79/84/570107984.db2.gz PEROCEAOCSODTF-WOJGMQOQSA-N 0 0 458.879 4.505 40 30 JJEBRN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409042889 570108044 /nfs/dbraw/zinc/10/80/44/570108044.db2.gz DJKNOFGRNPGCOQ-UHFFFAOYSA-N 0 0 482.577 4.935 40 30 JJEBRN C=CCOc1c(C=NNC(F)(F)C(F)(F)C(F)(F)F)cc(Br)cc1OC ZINC000409047919 570109251 /nfs/dbraw/zinc/10/92/51/570109251.db2.gz VFFBUOZRBBUQIH-HCGXMYGOSA-N 0 0 453.152 4.736 40 30 JJEBRN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409050316 570109793 /nfs/dbraw/zinc/10/97/93/570109793.db2.gz UJDXRRNZOCCUSP-UHFFFAOYSA-N 0 0 452.551 4.927 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O ZINC000409050909 570109797 /nfs/dbraw/zinc/10/97/97/570109797.db2.gz CWEUJJXLAMDTCE-YBEGLDIGSA-N 0 0 478.353 4.864 40 30 JJEBRN O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)O2 ZINC000409066897 570116752 /nfs/dbraw/zinc/11/67/52/570116752.db2.gz DBPGWYODNHTMER-UHFFFAOYSA-N 0 0 450.512 4.582 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409068926 570117546 /nfs/dbraw/zinc/11/75/46/570117546.db2.gz URBIYZLGQMTLJW-PCXKXAPESA-N 0 0 485.533 4.740 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409071238 570118340 /nfs/dbraw/zinc/11/83/40/570118340.db2.gz GDUVTTVGEDZLLS-LGJNPRDNSA-N 0 0 483.912 4.814 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 ZINC000409072035 570118651 /nfs/dbraw/zinc/11/86/51/570118651.db2.gz AGYJLXUQCQOOBY-UHFFFAOYSA-N 0 0 464.539 4.891 40 30 JJEBRN C#CCOc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409073813 570119173 /nfs/dbraw/zinc/11/91/73/570119173.db2.gz ISNGNHVMGKAAHO-AUEPDCJTSA-N 0 0 472.217 4.843 40 30 JJEBRN CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000409073877 570119282 /nfs/dbraw/zinc/11/92/82/570119282.db2.gz JCJYAXUCEWGEKZ-DJKKODMXSA-N 0 0 473.348 4.965 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409076225 570120106 /nfs/dbraw/zinc/12/01/06/570120106.db2.gz ZYVABMSAAUDQRB-ZFMLPXDISA-N 0 0 467.543 4.601 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409076935 570120201 /nfs/dbraw/zinc/12/02/01/570120201.db2.gz CLVPKWKPMXABAX-LGMDPLHJSA-N 0 0 479.982 4.651 40 30 JJEBRN Cc1nc([NH+]=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 ZINC000257241582 570120672 /nfs/dbraw/zinc/12/06/72/570120672.db2.gz HYPNASGOPBJPQC-HXUWFJFHSA-N 0 0 480.638 4.508 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409078112 570120709 /nfs/dbraw/zinc/12/07/09/570120709.db2.gz GWDXRIQLCZHRTO-JWGURIENSA-N 0 0 475.522 4.536 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 ZINC000409080413 570121464 /nfs/dbraw/zinc/12/14/64/570121464.db2.gz NOIKXUDTSNKTQS-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N ZINC000409083016 570122116 /nfs/dbraw/zinc/12/21/16/570122116.db2.gz NHDQCVGEMLKSML-XBPUZACXSA-N 0 0 480.611 4.916 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 ZINC000409085201 570122967 /nfs/dbraw/zinc/12/29/67/570122967.db2.gz ROEINWNHQRXUPW-QJOMJCCJSA-N 0 0 489.549 4.926 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O ZINC000409085116 570122975 /nfs/dbraw/zinc/12/29/75/570122975.db2.gz YRZIBEUQWIFKOH-ZHZULCJRSA-N 0 0 451.544 4.532 40 30 JJEBRN CCN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O ZINC000409085562 570123055 /nfs/dbraw/zinc/12/30/55/570123055.db2.gz ZXSWEWUIRCLDEE-UHFFFAOYSA-N 0 0 477.582 4.888 40 30 JJEBRN Cn1c2ccc(/C=C3\S/C(=N\c4ccc(Br)c(Cl)c4)N(C)C3=O)cc2n(C)c1=O ZINC000409087314 570123670 /nfs/dbraw/zinc/12/36/70/570123670.db2.gz CBZLERDLDZJRHD-UPBOQZGBSA-N 0 0 491.798 4.527 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O ZINC000409092334 570125232 /nfs/dbraw/zinc/12/52/32/570125232.db2.gz UPBZXBHLULEZBQ-JCMHNJIXSA-N 0 0 495.597 4.930 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409096750 570126968 /nfs/dbraw/zinc/12/69/68/570126968.db2.gz KLULTCAVZSBLKB-NIZGNDASSA-N 0 0 481.570 4.909 40 30 JJEBRN Cc1cccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2I)c1 ZINC000409098253 570127454 /nfs/dbraw/zinc/12/74/54/570127454.db2.gz KTRNMHZJGHJQPG-FSJBWODESA-N 0 0 488.285 4.928 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 ZINC000409098848 570127712 /nfs/dbraw/zinc/12/77/12/570127712.db2.gz QSCKTYUEECACMT-FSJBWODESA-N 0 0 457.284 4.786 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000409102359 570128809 /nfs/dbraw/zinc/12/88/09/570128809.db2.gz YZCBEVZSFQNOIO-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/c3ccc(C(F)(F)F)cc3NC2=O)cc1OC ZINC000409107378 570130693 /nfs/dbraw/zinc/13/06/93/570130693.db2.gz PGRHQGWRVVTDPD-AUWJEWJLSA-N 0 0 452.226 4.981 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc21)C1C(=O)OC(C)(C)OC1=O ZINC000409113480 570133191 /nfs/dbraw/zinc/13/31/91/570133191.db2.gz AZTKGILDFVSTEC-FQEVSTJZSA-N 0 0 482.330 4.527 40 30 JJEBRN C#CCOc1ccc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1Br ZINC000409118059 570134676 /nfs/dbraw/zinc/13/46/76/570134676.db2.gz SFHSZVHNMMTNQL-FQEVSTJZSA-N 0 0 482.330 4.527 40 30 JJEBRN C=CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000409119924 570135430 /nfs/dbraw/zinc/13/54/30/570135430.db2.gz UNEWFRJZXPYYQO-FQEVSTJZSA-N 0 0 469.921 4.979 40 30 JJEBRN COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O ZINC000409124107 570137101 /nfs/dbraw/zinc/13/71/01/570137101.db2.gz GUOFIRFOZBRQLG-YBFXNURJSA-N 0 0 473.348 4.582 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O ZINC000409127917 570138827 /nfs/dbraw/zinc/13/88/27/570138827.db2.gz DFIBAWYRUXNXEH-GZTJUZNOSA-N 0 0 492.167 4.869 40 30 JJEBRN O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000409134364 570141535 /nfs/dbraw/zinc/14/15/35/570141535.db2.gz OYGLTIDGEBFLNU-AEVKUXSFSA-N 0 0 474.561 4.862 40 30 JJEBRN CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 ZINC000409138344 570143409 /nfs/dbraw/zinc/14/34/09/570143409.db2.gz AGUBAPDYDFJFAZ-JOCHJYFZSA-N 0 0 483.948 4.782 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000409142058 570145130 /nfs/dbraw/zinc/14/51/30/570145130.db2.gz ATZYDXRYBOWNNP-XMVGPFMNSA-N 0 0 458.967 4.563 40 30 JJEBRN COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409149088 570148395 /nfs/dbraw/zinc/14/83/95/570148395.db2.gz XCHWWABREZVDON-YBFXNURJSA-N 0 0 473.348 4.582 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC ZINC000409156452 570150711 /nfs/dbraw/zinc/15/07/11/570150711.db2.gz FWBXPLDWMOZSSY-DEDYPNTBSA-N 0 0 472.950 4.979 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OCC)c1OC ZINC000409158116 570151175 /nfs/dbraw/zinc/15/11/75/570151175.db2.gz KHAKPQQWQJDREV-DEDYPNTBSA-N 0 0 470.522 4.637 40 30 JJEBRN CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O ZINC000409162820 570152520 /nfs/dbraw/zinc/15/25/20/570152520.db2.gz IGFAEEXDCNQQSH-HURQXZJTSA-N 0 0 493.629 4.962 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC ZINC000409172701 570155520 /nfs/dbraw/zinc/15/55/20/570155520.db2.gz GKMKSZORRNDHCN-UDWIEESQSA-N 0 0 452.919 4.859 40 30 JJEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 ZINC000409174068 570156094 /nfs/dbraw/zinc/15/60/94/570156094.db2.gz RGLZHCZVIQIAIW-SRZZPIQSSA-N 0 0 461.455 4.972 40 30 JJEBRN COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)Nc1ccccc1 ZINC000409175415 570156566 /nfs/dbraw/zinc/15/65/66/570156566.db2.gz YUAXZONPMNXACP-OEAKJJBVSA-N 0 0 499.548 4.821 40 30 JJEBRN COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 ZINC000409175353 570156570 /nfs/dbraw/zinc/15/65/70/570156570.db2.gz XSXOQEPCHZIMTF-YDZHTSKRSA-N 0 0 471.538 4.989 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 ZINC000409199203 570164611 /nfs/dbraw/zinc/16/46/11/570164611.db2.gz BTNLZVLPMZGLPL-JCMHNJIXSA-N 0 0 460.559 4.779 40 30 JJEBRN CCCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261363508 570168041 /nfs/dbraw/zinc/16/80/41/570168041.db2.gz HFJQAEFLYUCDOU-XMMPIXPASA-O 0 0 483.017 4.931 40 30 JJEBRN CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409208187 570168113 /nfs/dbraw/zinc/16/81/13/570168113.db2.gz BVADVKUPHZCYQF-PPDIBHTLSA-N 0 0 491.529 4.713 40 30 JJEBRN CCCCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000261365946 570169197 /nfs/dbraw/zinc/16/91/97/570169197.db2.gz WKJYMMYYBCLXPW-QFIPXVFZSA-O 0 0 453.588 4.886 40 30 JJEBRN CC(C)/N=C1\S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1C(C)C ZINC000409211042 570169781 /nfs/dbraw/zinc/16/97/81/570169781.db2.gz LZQZUTKBJIEMPZ-HFKVMNANSA-N 0 0 455.555 4.932 40 30 JJEBRN CCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(OC)cc2Br)C2=C1CCCC2=O ZINC000409213265 570171022 /nfs/dbraw/zinc/17/10/22/570171022.db2.gz UAURSKTWOCYRPE-UHFFFAOYSA-N 0 0 460.368 4.900 40 30 JJEBRN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)c(Cl)c1 ZINC000409217561 570173248 /nfs/dbraw/zinc/17/32/48/570173248.db2.gz DGERJDAVWNUWQQ-UHFFFAOYSA-N 0 0 457.954 4.604 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000409220390 570174044 /nfs/dbraw/zinc/17/40/44/570174044.db2.gz YLTDTCRBHGPYFS-GRSHGNNSSA-N 0 0 490.940 4.900 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000409227615 570176343 /nfs/dbraw/zinc/17/63/43/570176343.db2.gz QVTTXZDBVSACBS-ODJLBJFPSA-N 0 0 451.317 4.926 40 30 JJEBRN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O ZINC000409228945 570176878 /nfs/dbraw/zinc/17/68/78/570176878.db2.gz HMPZFBXNCXFRMB-HYARGMPZSA-N 0 0 460.486 4.666 40 30 JJEBRN C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC ZINC000409234835 570179316 /nfs/dbraw/zinc/17/93/16/570179316.db2.gz NAFKZSYPBBPAMS-HYARGMPZSA-N 0 0 494.544 4.640 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409235678 570179651 /nfs/dbraw/zinc/17/96/51/570179651.db2.gz PRICKWUUSFLXAD-LMDBJESCSA-N 0 0 494.354 4.932 40 30 JJEBRN C[C@H](CO)Nc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017863 570181839 /nfs/dbraw/zinc/18/18/39/570181839.db2.gz NNIGRPRPTCYLMR-LLVKDONJSA-N 0 0 490.379 4.580 40 30 JJEBRN CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409240879 570181884 /nfs/dbraw/zinc/18/18/84/570181884.db2.gz QOBHYFGYLGZXAD-VCHYOVAHSA-N 0 0 474.742 4.856 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c(C)c1 ZINC000409251766 570185929 /nfs/dbraw/zinc/18/59/29/570185929.db2.gz QPPLRJUWIHGEKR-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 ZINC000409253442 570186304 /nfs/dbraw/zinc/18/63/04/570186304.db2.gz GFHCQIGHUBJWQZ-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000408529060 570186954 /nfs/dbraw/zinc/18/69/54/570186954.db2.gz GVTGLYAKRRSIKV-JCMHNJIXSA-N 0 0 459.527 4.604 40 30 JJEBRN CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000409262023 570187683 /nfs/dbraw/zinc/18/76/83/570187683.db2.gz BXUYEDRGVLWZSN-UHFFFAOYSA-N 0 0 494.632 4.655 40 30 JJEBRN Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)c1 ZINC000409263403 570187975 /nfs/dbraw/zinc/18/79/75/570187975.db2.gz KQQBQGVQSXOAOP-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2)C2=C1CCCC2=O ZINC000409265667 570188318 /nfs/dbraw/zinc/18/83/18/570188318.db2.gz NNEQTYLWFLJEEJ-UHFFFAOYSA-N 0 0 456.542 4.747 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000409276624 570189917 /nfs/dbraw/zinc/18/99/17/570189917.db2.gz UJWRHCOQQWYARO-UHFFFAOYSA-N 0 0 480.322 4.864 40 30 JJEBRN CCOc1ccc(-n2cccc2C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1 ZINC000409277595 570190104 /nfs/dbraw/zinc/19/01/04/570190104.db2.gz BHQVHBMTMOJHLH-UHFFFAOYSA-N 0 0 465.351 4.793 40 30 JJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O ZINC000408536092 570190299 /nfs/dbraw/zinc/19/02/99/570190299.db2.gz YBINFVIBTUAYEW-PDGQHHTCSA-N 0 0 473.348 4.689 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409278292 570190360 /nfs/dbraw/zinc/19/03/60/570190360.db2.gz COOYCYHXAUKIAH-UHFFFAOYSA-N 0 0 477.156 4.677 40 30 JJEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1F ZINC000409279474 570190708 /nfs/dbraw/zinc/19/07/08/570190708.db2.gz HTKPFHIZKOWXNO-UHFFFAOYSA-N 0 0 453.315 4.896 40 30 JJEBRN COc1cc(OC)c(OC)cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409280087 570190981 /nfs/dbraw/zinc/19/09/81/570190981.db2.gz AOTXWLMZZUFURW-UHFFFAOYSA-N 0 0 455.470 4.718 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409281375 570191308 /nfs/dbraw/zinc/19/13/08/570191308.db2.gz MCIHPZPWONLTDN-QGZVFWFLSA-N 0 0 492.532 4.565 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1OC(C)=O ZINC000409283907 570191901 /nfs/dbraw/zinc/19/19/01/570191901.db2.gz SJVHJQQRMNBBKH-UHFFFAOYSA-N 0 0 498.377 4.827 40 30 JJEBRN CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409285585 570192330 /nfs/dbraw/zinc/19/23/30/570192330.db2.gz UIZNWSYETQJPKW-UHFFFAOYSA-N 0 0 494.473 4.956 40 30 JJEBRN C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1O ZINC000408544175 570192359 /nfs/dbraw/zinc/19/23/59/570192359.db2.gz SMPBJQASGGMANL-RXVVDRJESA-N 0 0 474.611 4.931 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC#N)cc21 ZINC000409286124 570192607 /nfs/dbraw/zinc/19/26/07/570192607.db2.gz VTBQQROWDJDZHB-UHFFFAOYSA-N 0 0 495.451 4.511 40 30 JJEBRN C=CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409287081 570192852 /nfs/dbraw/zinc/19/28/52/570192852.db2.gz YFWUUYKZNXRXJN-UHFFFAOYSA-N 0 0 469.383 4.795 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000409288357 570193295 /nfs/dbraw/zinc/19/32/95/570193295.db2.gz GMNFHUDOTTVLTQ-UHFFFAOYSA-N 0 0 494.305 4.699 40 30 JJEBRN CCOC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409289585 570193499 /nfs/dbraw/zinc/19/34/99/570193499.db2.gz NTDFCTXCGQIZEG-UHFFFAOYSA-N 0 0 467.481 4.634 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc1 ZINC000409289717 570193566 /nfs/dbraw/zinc/19/35/66/570193566.db2.gz HTFHBHMPHTWNAO-QGZVFWFLSA-N 0 0 497.507 4.641 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1 ZINC000409290902 570193895 /nfs/dbraw/zinc/19/38/95/570193895.db2.gz NVPQJYBXPVEKAM-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000409291954 570194236 /nfs/dbraw/zinc/19/42/36/570194236.db2.gz ZAEQDJDNDLKTHC-UHFFFAOYSA-N 0 0 492.413 4.885 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409293892 570194693 /nfs/dbraw/zinc/19/46/93/570194693.db2.gz MFFFTAMCMZTXGQ-UHFFFAOYSA-N 0 0 456.340 4.738 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(OC)c1 ZINC000409293653 570194695 /nfs/dbraw/zinc/19/46/95/570194695.db2.gz JAWKWLILDLLJPJ-AWEZNQCLSA-N 0 0 458.356 4.790 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 ZINC000409293650 570194758 /nfs/dbraw/zinc/19/47/58/570194758.db2.gz ZHLDJWPPSIUUDR-UHFFFAOYSA-N 0 0 494.305 4.699 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(OCC)c1 ZINC000409294619 570194918 /nfs/dbraw/zinc/19/49/18/570194918.db2.gz BKTQIUQQAUDLFL-UHFFFAOYSA-N 0 0 458.356 4.962 40 30 JJEBRN COC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)c(C)c1 ZINC000409297126 570195736 /nfs/dbraw/zinc/19/57/36/570195736.db2.gz KAVHSCVYOQPZGD-UHFFFAOYSA-N 0 0 480.318 4.705 40 30 JJEBRN COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c1 ZINC000409298422 570196073 /nfs/dbraw/zinc/19/60/73/570196073.db2.gz NAYNNYNJKRGFJX-QGZVFWFLSA-N 0 0 497.507 4.641 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc([N+](=O)[O-])c1OCC#N ZINC000409300668 570196514 /nfs/dbraw/zinc/19/65/14/570196514.db2.gz YAKWVWQOGMBBNK-UHFFFAOYSA-N 0 0 495.451 4.511 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cccc1[N+](=O)[O-] ZINC000409301209 570196793 /nfs/dbraw/zinc/19/67/93/570196793.db2.gz DGDJACAGWYWIRG-ZDUSSCGKSA-N 0 0 473.327 4.862 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1OC ZINC000409301444 570196810 /nfs/dbraw/zinc/19/68/10/570196810.db2.gz FSZSQTSTBPACFG-CQSZACIVSA-N 0 0 458.356 4.962 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409302052 570197029 /nfs/dbraw/zinc/19/70/29/570197029.db2.gz CUOQWSWULIKVMV-UHFFFAOYSA-N 0 0 491.183 4.931 40 30 JJEBRN CC(=O)Oc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000409302841 570197233 /nfs/dbraw/zinc/19/72/33/570197233.db2.gz GUSYCTPTFLLRPU-UHFFFAOYSA-N 0 0 468.425 4.525 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@H](C)C(=O)OC ZINC000409305600 570197908 /nfs/dbraw/zinc/19/79/08/570197908.db2.gz NEZKDMLZWGYFTM-GOSISDBHSA-N 0 0 477.561 4.665 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 ZINC000409305972 570197913 /nfs/dbraw/zinc/19/79/13/570197913.db2.gz XVPASDHOBLIBPM-UHFFFAOYSA-N 0 0 480.149 4.813 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)o3)cc21 ZINC000409305810 570197915 /nfs/dbraw/zinc/19/79/15/570197915.db2.gz XLHGOIIVRIVDMK-UHFFFAOYSA-N 0 0 454.486 4.894 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409306699 570198121 /nfs/dbraw/zinc/19/81/21/570198121.db2.gz RJQIETDOFWTUCS-UHFFFAOYSA-N 0 0 488.769 4.668 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 ZINC000409309745 570198904 /nfs/dbraw/zinc/19/89/04/570198904.db2.gz LXSTWAQMALIJKZ-UHFFFAOYSA-N 0 0 455.175 4.818 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1OCC ZINC000409310798 570199013 /nfs/dbraw/zinc/19/90/13/570199013.db2.gz WMWYMGQUWPZBFU-MRXNPFEDSA-N 0 0 482.378 4.965 40 30 JJEBRN C#CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408558943 570199343 /nfs/dbraw/zinc/19/93/43/570199343.db2.gz TXMQBWRNINPHRU-IBGZPJMESA-N 0 0 452.757 4.902 40 30 JJEBRN C#CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408558949 570199469 /nfs/dbraw/zinc/19/94/69/570199469.db2.gz TXMQBWRNINPHRU-LJQANCHMSA-N 0 0 452.757 4.902 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC ZINC000409313998 570199710 /nfs/dbraw/zinc/19/97/10/570199710.db2.gz RHUQCFAOPUYCAV-ZDUSSCGKSA-N 0 0 474.355 4.581 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C ZINC000409314146 570199734 /nfs/dbraw/zinc/19/97/34/570199734.db2.gz DXFIKHLGMNPUFR-UHFFFAOYSA-N 0 0 473.327 4.689 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000409314136 570199756 /nfs/dbraw/zinc/19/97/56/570199756.db2.gz RLUGCYJIVDEMCL-UHFFFAOYSA-N 0 0 480.322 4.693 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C ZINC000409313922 570199761 /nfs/dbraw/zinc/19/97/61/570199761.db2.gz DPCODDLTDOAXGE-UHFFFAOYSA-N 0 0 453.384 4.902 40 30 JJEBRN CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1[C@H](C)CC ZINC000409318654 570200650 /nfs/dbraw/zinc/20/06/50/570200650.db2.gz WQSROWLQSUSCRH-CYBMUJFWSA-N 0 0 473.327 4.862 40 30 JJEBRN C=CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1OC ZINC000409319136 570200738 /nfs/dbraw/zinc/20/07/38/570200738.db2.gz AQRFAPHPUAKFKN-UHFFFAOYSA-N 0 0 470.367 4.957 40 30 JJEBRN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000408561069 570200806 /nfs/dbraw/zinc/20/08/06/570200806.db2.gz XWNZRWSACMLCPF-UHFFFAOYSA-N 0 0 472.570 4.726 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC ZINC000409319846 570200970 /nfs/dbraw/zinc/20/09/70/570200970.db2.gz MNWJCANSARIXCZ-CQSZACIVSA-N 0 0 457.372 4.629 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C ZINC000409323071 570201449 /nfs/dbraw/zinc/20/14/49/570201449.db2.gz MMXGSRPVWJBWMS-UHFFFAOYSA-N 0 0 458.356 4.790 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC ZINC000409324079 570201683 /nfs/dbraw/zinc/20/16/83/570201683.db2.gz RZLVHTMWPFLZQP-UHFFFAOYSA-N 0 0 493.745 4.954 40 30 JJEBRN COc1cc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc(I)c1O ZINC000408564024 570202494 /nfs/dbraw/zinc/20/24/94/570202494.db2.gz URAVBKZQZHBBLK-LFKWHJGZSA-N 0 0 454.182 4.516 40 30 JJEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409328237 570202825 /nfs/dbraw/zinc/20/28/25/570202825.db2.gz QJTJMRUWQYLMTO-UYOCIXKTSA-N 0 0 471.438 4.609 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 ZINC000408568232 570204175 /nfs/dbraw/zinc/20/41/75/570204175.db2.gz HYYIWZVWQBKCDP-HXUWFJFHSA-N 0 0 487.379 4.769 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cccc3C)c(OC)c2)SC1=S ZINC000408572122 570204921 /nfs/dbraw/zinc/20/49/21/570204921.db2.gz FGUPWQCUOYRYGV-MOSHPQCFSA-N 0 0 468.600 4.717 40 30 JJEBRN C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC ZINC000408573088 570205135 /nfs/dbraw/zinc/20/51/35/570205135.db2.gz SLKRFPMQTAOCHR-FQEVSTJZSA-N 0 0 472.954 4.668 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408576151 570205825 /nfs/dbraw/zinc/20/58/25/570205825.db2.gz SCGKRWLQHZOVOA-UHFFFAOYSA-N 0 0 464.587 4.956 40 30 JJEBRN O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br)Nc1ccccc1 ZINC000408590860 570209156 /nfs/dbraw/zinc/20/91/56/570209156.db2.gz INBHLTZLVQZFHH-ZMOGYAJESA-N 0 0 484.306 4.926 40 30 JJEBRN C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000408591853 570209298 /nfs/dbraw/zinc/20/92/98/570209298.db2.gz KVMQYQPQSWXIIO-KEBDBYFISA-N 0 0 468.101 4.683 40 30 JJEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC(C)C ZINC000408592660 570209503 /nfs/dbraw/zinc/20/95/03/570209503.db2.gz NHEAEZCLMYIOBB-SRZZPIQSSA-N 0 0 484.290 4.936 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@H](C(=O)N4)C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C ZINC000101644423 291534307 /nfs/dbraw/zinc/53/43/07/291534307.db2.gz OCUONUXNKYDHKY-PZBKSWHFSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C ZINC000000878180 193940728 /nfs/dbraw/zinc/94/07/28/193940728.db2.gz DVDDGYFCPPGIQQ-UHFFFAOYSA-N 0 0 466.636 4.587 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 ZINC000004764702 194396916 /nfs/dbraw/zinc/39/69/16/194396916.db2.gz MUWPSNOHIWEFDT-XFEAKLGESA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 ZINC000004764673 194396952 /nfs/dbraw/zinc/39/69/52/194396952.db2.gz MUWPSNOHIWEFDT-YCASGBEESA-N 0 0 469.553 4.705 40 30 JJEBRN CCCCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004766269 194397312 /nfs/dbraw/zinc/39/73/12/194397312.db2.gz VVGKVIVMULHCIP-JXTCGWGKSA-N 0 0 483.605 4.820 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl ZINC000004767580 194398037 /nfs/dbraw/zinc/39/80/37/194398037.db2.gz JXGOACCDDLZCBJ-QVEDNJKPSA-N 0 0 475.944 4.578 40 30 JJEBRN CCOc1ccccc1[C@@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 ZINC000058884161 195386289 /nfs/dbraw/zinc/38/62/89/195386289.db2.gz AMXMMHSUQLQKNS-KVYREEOHSA-N 0 0 458.518 4.761 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000059176540 195393505 /nfs/dbraw/zinc/39/35/05/195393505.db2.gz LWIIQVQRMOTZAK-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000059176638 195393557 /nfs/dbraw/zinc/39/35/57/195393557.db2.gz XMYIPESTPKICCF-UHFFFAOYSA-N 0 0 480.590 4.567 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OC(F)(F)[C@H](F)CF ZINC000059417112 195399314 /nfs/dbraw/zinc/39/93/14/195399314.db2.gz FTTHQEYSFKDWHX-OAHLLOKOSA-N 0 0 470.297 4.910 40 30 JJEBRN CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(I)cc1 ZINC000102406176 130126844 /nfs/dbraw/zinc/12/68/44/130126844.db2.gz RWZMVTWKHAVFPQ-CYNURGJPSA-N 0 0 499.761 4.535 40 30 JJEBRN C#CCN(C(=S)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccc(C(=O)OC)cc1 ZINC000000819713 518253834 /nfs/dbraw/zinc/25/38/34/518253834.db2.gz NTLPUUIRLDZGLR-UHFFFAOYSA-N 0 0 474.538 4.538 40 30 JJEBRN C#Cc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)cc3C2=O)c1 ZINC000003020628 518360600 /nfs/dbraw/zinc/36/06/00/518360600.db2.gz HJHUXKVKLRTGHH-UHFFFAOYSA-N 0 0 492.490 4.917 40 30 JJEBRN C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009059260 518448280 /nfs/dbraw/zinc/44/82/80/518448280.db2.gz PYKSIGZYLTVHDH-WVQWDSLKSA-N 0 0 469.781 4.987 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000016138433 519002277 /nfs/dbraw/zinc/00/22/77/519002277.db2.gz UREOMPPPUCGVPW-UFWORHAWSA-N 0 0 456.094 4.526 40 30 JJEBRN C=CCn1c(C)cc(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2cccc(OC)c2)c1C ZINC000009495092 519170958 /nfs/dbraw/zinc/17/09/58/519170958.db2.gz BUVMOMXEUJEVSB-UHFFFAOYSA-N 0 0 499.596 4.621 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(Br)cc1 ZINC000009145709 519218675 /nfs/dbraw/zinc/21/86/75/519218675.db2.gz FTIDQTMFWFMLJV-UHFFFAOYSA-N 0 0 489.395 4.642 40 30 JJEBRN C=CCn1c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2c2ccccc2c1=O ZINC000003296011 519274026 /nfs/dbraw/zinc/27/40/26/519274026.db2.gz IDEKZVXDYBYBDM-GFCCVEGCSA-N 0 0 474.373 4.656 40 30 JJEBRN CCOc1ccc(/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC ZINC000005618633 520845443 /nfs/dbraw/zinc/84/54/43/520845443.db2.gz CLIZAAUVHUOARP-JJIBRWJFSA-N 0 0 452.528 4.800 40 30 JJEBRN CCC(=O)/C(=N\Nc1ccccc1)[P@](=O)(N=c1sn(-c2ccccc2)nc1C(=O)CC)OC ZINC000016610016 521066723 /nfs/dbraw/zinc/06/67/23/521066723.db2.gz OMLIVVFBSLIXMC-XSIYAODKSA-N 0 0 485.506 4.671 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000003851639 521175899 /nfs/dbraw/zinc/17/58/99/521175899.db2.gz FSOIGOFRHFTVQX-ZJSXRUAMSA-N 0 0 460.515 4.798 40 30 JJEBRN CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 ZINC000013556110 521450628 /nfs/dbraw/zinc/45/06/28/521450628.db2.gz PHKFQSSHBWOEPM-UHFFFAOYSA-N 0 0 454.621 4.957 40 30 JJEBRN COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C ZINC000008615957 521895948 /nfs/dbraw/zinc/89/59/48/521895948.db2.gz RISQLSDJKWUXJZ-XBPVHVAISA-N 0 0 452.547 4.511 40 30 JJEBRN COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000003266174 521990799 /nfs/dbraw/zinc/99/07/99/521990799.db2.gz FTLYHRBAOJJNKT-JVWAILMASA-N 0 0 453.995 4.968 40 30 JJEBRN COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1 ZINC000016195699 521999716 /nfs/dbraw/zinc/99/97/16/521999716.db2.gz RSOBQGIKFPYYAA-WYMPLXKRSA-N 0 0 452.308 4.957 40 30 JJEBRN COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC ZINC000009261465 523221843 /nfs/dbraw/zinc/22/18/43/523221843.db2.gz VSKSBIJHOFOJIT-IKMQVZDESA-N 0 0 478.526 4.644 40 30 JJEBRN COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1 ZINC000020674375 523882696 /nfs/dbraw/zinc/88/26/96/523882696.db2.gz UVSGKXXGJUKHRW-UHFFFAOYSA-N 0 0 466.581 4.940 40 30 JJEBRN COc1ccc(CC[NH+]=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1OC ZINC000015930303 523914451 /nfs/dbraw/zinc/91/44/51/523914451.db2.gz WYFVOXVAMZSCEW-UVHMKAGCSA-N 0 0 490.507 4.863 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 ZINC000020366918 523944175 /nfs/dbraw/zinc/94/41/75/523944175.db2.gz WWJIIHREWRSDRZ-BSDZUQITSA-N 0 0 465.590 4.874 40 30 JJEBRN COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000020058834 524802638 /nfs/dbraw/zinc/80/26/38/524802638.db2.gz DGTIXHCMUSFQSI-GKVSMKOHSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccccc1F ZINC000003639950 524804865 /nfs/dbraw/zinc/80/48/65/524804865.db2.gz ZNIJEVKCFFYEBL-VXLXPWSCSA-N 0 0 491.559 4.918 40 30 JJEBRN Cc1ccc(Nc2nc(N=NC=C(Br)Cc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000003144896 525327256 /nfs/dbraw/zinc/32/72/56/525327256.db2.gz GPENTUWFSGWQHD-HNWBASRHSA-N 0 0 494.397 4.594 40 30 JJEBRN Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000016267885 525556821 /nfs/dbraw/zinc/55/68/21/525556821.db2.gz YSRFLWYEXYEVEW-MZJWZYIUSA-N 0 0 454.490 4.941 40 30 JJEBRN O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1 ZINC000042190900 526414901 /nfs/dbraw/zinc/41/49/01/526414901.db2.gz HBNOWTYBRHQJFH-UHFFFAOYSA-N 0 0 470.363 4.581 40 30 JJEBRN Clc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 ZINC000016490576 526932334 /nfs/dbraw/zinc/93/23/34/526932334.db2.gz YTTUOCRJFFWATM-QQXSKIMKSA-N 0 0 475.940 4.811 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000000781340 553779598 /nfs/dbraw/zinc/77/95/98/553779598.db2.gz JGMJONOJAJJJIT-UPCLLVRISA-N 0 0 453.560 4.690 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1OC ZINC000000793542 553782184 /nfs/dbraw/zinc/78/21/84/553782184.db2.gz FZLFKEFJWFIKNC-UHFFFAOYSA-N 0 0 453.593 4.516 40 30 JJEBRN CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825178 553787771 /nfs/dbraw/zinc/78/77/71/553787771.db2.gz ZTQLGNIFKPMGLG-GRIZMQLISA-N 0 0 460.917 4.861 40 30 JJEBRN COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1 ZINC000001024426 553900774 /nfs/dbraw/zinc/90/07/74/553900774.db2.gz FFFRFJNTNOZHDD-RBZQAINGSA-N 0 0 472.379 4.856 40 30 JJEBRN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000001623354 553980791 /nfs/dbraw/zinc/98/07/91/553980791.db2.gz VVYUJLXWUNBXHB-HPNDGRJYSA-N 0 0 458.543 4.527 40 30 JJEBRN CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)NNc2ccccc2)CC1)NNc1ccccc1 ZINC000005810452 554494466 /nfs/dbraw/zinc/49/44/66/554494466.db2.gz UCKBTAFGWWDQLK-NAZWXXJZSA-N 0 0 458.566 4.537 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006443186 554537261 /nfs/dbraw/zinc/53/72/61/554537261.db2.gz RTRORQVJAQQTLF-AFMDSPMNSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC ZINC000008819511 554704975 /nfs/dbraw/zinc/70/49/75/554704975.db2.gz SFUWXWUBNFTKNK-XLNRJJMWSA-N 0 0 495.626 4.632 40 30 JJEBRN COc1ccc(Nc2nc(N=NCc3cccc(OC)c3O)nc(Nc3ccccc3)n2)cc1 ZINC000008872852 554769690 /nfs/dbraw/zinc/76/96/90/554769690.db2.gz RRNGLZQMIJBFIA-MFKUBSTISA-N 0 0 457.494 4.528 40 30 JJEBRN O=C(Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1I ZINC000008935079 554829938 /nfs/dbraw/zinc/82/99/38/554829938.db2.gz XIRQGURODVFWMT-LPYMAVHISA-N 0 0 487.253 4.865 40 30 JJEBRN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008974547 554846088 /nfs/dbraw/zinc/84/60/88/554846088.db2.gz PJPFYYLRXGXFRX-RBOWJBJUSA-N 0 0 479.492 4.528 40 30 JJEBRN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008974546 554846146 /nfs/dbraw/zinc/84/61/46/554846146.db2.gz PJPFYYLRXGXFRX-MEWSVHOLSA-N 0 0 479.492 4.528 40 30 JJEBRN COc1ccc(CCN2C(=O)CSC2=Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cc1OC ZINC000013512899 555484132 /nfs/dbraw/zinc/48/41/32/555484132.db2.gz HGUJNTUSJFDKBH-GYHWCHFESA-N 0 0 456.955 4.553 40 30 JJEBRN Cc1cc(-c2ccc(C=NN=c3nc(NCc4ccccc4)[nH]c(N(C)C)n3)o2)c([N+](=O)[O-])cc1C ZINC000013549123 555490821 /nfs/dbraw/zinc/49/08/21/555490821.db2.gz ODLJBTUMKMXRHF-JFLMPSFJSA-N 0 0 486.536 4.781 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013567245 555504445 /nfs/dbraw/zinc/50/44/45/555504445.db2.gz HTCKGYCWGVTSAP-MRDQGFSESA-N 0 0 473.573 4.816 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000019898529 555534029 /nfs/dbraw/zinc/53/40/29/555534029.db2.gz WLMOZYYXVZOTEY-PPHZAIPVSA-N 0 0 495.572 4.547 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000019898527 555534034 /nfs/dbraw/zinc/53/40/34/555534034.db2.gz WLMOZYYXVZOTEY-UZTOHYMASA-N 0 0 495.572 4.547 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000019898533 555534117 /nfs/dbraw/zinc/53/41/17/555534117.db2.gz WLMOZYYXVZOTEY-WINIVTDRSA-N 0 0 495.572 4.547 40 30 JJEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000020058949 555622168 /nfs/dbraw/zinc/62/21/68/555622168.db2.gz FRBGVGPLGMAQAG-NIYFSFCBSA-N 0 0 468.557 4.741 40 30 JJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2cccnc2)n1 ZINC000020058889 555622268 /nfs/dbraw/zinc/62/22/68/555622268.db2.gz LGMMLDJSZHYRGQ-MHECFPHRSA-N 0 0 456.571 4.847 40 30 JJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000020058946 555622314 /nfs/dbraw/zinc/62/23/14/555622314.db2.gz FRBGVGPLGMAQAG-SIBVEZHUSA-N 0 0 468.557 4.741 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000013845745 555634033 /nfs/dbraw/zinc/63/40/33/555634033.db2.gz BBSLPPIGDUSFBZ-UHFFFAOYSA-N 0 0 462.934 4.575 40 30 JJEBRN CCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020196573 555696078 /nfs/dbraw/zinc/69/60/78/555696078.db2.gz AGQDIIXKXZTKGU-ZVHZXABRSA-N 0 0 498.361 4.620 40 30 JJEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000014133221 555701016 /nfs/dbraw/zinc/70/10/16/555701016.db2.gz NUPXOHCCXUAOHN-UHFFFAOYSA-N 0 0 477.359 4.676 40 30 JJEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000014133218 555701024 /nfs/dbraw/zinc/70/10/24/555701024.db2.gz OXQMUESUSQJHSA-UHFFFAOYSA-N 0 0 463.588 4.897 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000014133403 555701550 /nfs/dbraw/zinc/70/15/50/555701550.db2.gz JXWBXAPAWCUAMN-UHFFFAOYSA-N 0 0 494.617 4.902 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000014133402 555701577 /nfs/dbraw/zinc/70/15/77/555701577.db2.gz NAUIUXYUIWLWHX-UHFFFAOYSA-N 0 0 494.617 4.903 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000014133468 555701827 /nfs/dbraw/zinc/70/18/27/555701827.db2.gz CGAKCCFCTSVKMI-UHFFFAOYSA-N 0 0 480.590 4.567 40 30 JJEBRN CNC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(Cl)cc2)C1=O ZINC000020220209 555716761 /nfs/dbraw/zinc/71/67/61/555716761.db2.gz OTBBCJWEIWGVFZ-ODUMHZPLSA-N 0 0 469.916 4.669 40 30 JJEBRN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1 ZINC000014195068 555728916 /nfs/dbraw/zinc/72/89/16/555728916.db2.gz CGFUDHHGLOFZFP-IBGZPJMESA-N 0 0 450.652 4.922 40 30 JJEBRN COc1ccc2[nH]cc(CCNC(=NC(=S)Nc3ccccc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014729818 555838916 /nfs/dbraw/zinc/83/89/16/555838916.db2.gz SLEIDGQJPSJHRG-UHFFFAOYSA-N 0 0 473.606 4.581 40 30 JJEBRN Cc1cc(C)cc(N(CC(=O)Nc2sc3c(c2C#N)CCCC3)S(=O)(=O)c2ccccc2)c1 ZINC000022278999 555916765 /nfs/dbraw/zinc/91/67/65/555916765.db2.gz YUJUDVRGFPASHZ-UHFFFAOYSA-N 0 0 479.627 4.949 40 30 JJEBRN COc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)Nc3c4ccccc4[nH]c(=O)c32)cc1 ZINC000022535490 555933251 /nfs/dbraw/zinc/93/32/51/555933251.db2.gz VLZLSRABVYILQE-NRFANRHFSA-N 0 0 453.527 4.939 40 30 JJEBRN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022706366 555943478 /nfs/dbraw/zinc/94/34/78/555943478.db2.gz VNAZJTJGDYOIIF-BTYIYWSLSA-N 0 0 470.451 4.730 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000022742828 555949843 /nfs/dbraw/zinc/94/98/43/555949843.db2.gz VKXHETXZBFOMEE-JLTOFOAXSA-N 0 0 485.422 4.629 40 30 JJEBRN CCOc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1O ZINC000012564428 556060445 /nfs/dbraw/zinc/06/04/45/556060445.db2.gz BSSVAPAADVMHNV-YDZHTSKRSA-N 0 0 490.925 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)cc3)c2c1 ZINC000015920322 556067865 /nfs/dbraw/zinc/06/78/65/556067865.db2.gz FZDHKTTUEXURLL-XMMPIXPASA-N 0 0 456.498 4.899 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(F)c3)c2c1 ZINC000015920336 556068182 /nfs/dbraw/zinc/06/81/82/556068182.db2.gz LVMUZNCJNLODOC-HSZRJFAPSA-N 0 0 460.461 4.730 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000015920377 556068388 /nfs/dbraw/zinc/06/83/88/556068388.db2.gz NNVRGKNKNSBUIE-QHCPKHFHSA-N 0 0 474.538 4.765 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 ZINC000024838900 556159639 /nfs/dbraw/zinc/15/96/39/556159639.db2.gz FAKVLOOGOKCWHL-UHFFFAOYSA-N 0 0 494.617 4.992 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000026465049 556254787 /nfs/dbraw/zinc/25/47/87/556254787.db2.gz BFFMQHSFFRGCNG-RQZCQDPDSA-N 0 0 477.742 4.769 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](c4ccccc4)N(c4ccccc4)O[C@@H]3C1=O)CCCC2 ZINC000018044833 556279541 /nfs/dbraw/zinc/27/95/41/556279541.db2.gz XZNBMIFJAYRVKG-VJBWXMMDSA-N 0 0 455.539 4.550 40 30 JJEBRN C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604111 556450003 /nfs/dbraw/zinc/45/00/03/556450003.db2.gz SFMUKVDNYJAPHX-UHFFFAOYSA-N 0 0 452.580 4.682 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635053 556456542 /nfs/dbraw/zinc/45/65/42/556456542.db2.gz WDEUQBWPVSCXHV-YJTAGZIMSA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635055 556456596 /nfs/dbraw/zinc/45/65/96/556456596.db2.gz WDEUQBWPVSCXHV-LVDIERLQSA-N 0 0 461.436 4.565 40 30 JJEBRN Cc1ccc(Nc2nc(N=NCc3ccncc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000032926501 556543676 /nfs/dbraw/zinc/54/36/76/556543676.db2.gz JEXINCTVQRQZJA-QFEZKATASA-N 0 0 455.482 4.725 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@H](C)C[C@@]21C ZINC000257500413 560041861 /nfs/dbraw/zinc/04/18/61/560041861.db2.gz OCUONUXNKYDHKY-VFYJMNAJSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN COc1cc(OC)cc(C(=O)Oc2ccc(C=NNc3nc4ccccc4s3)cc2OC)c1 ZINC000008693956 562954538 /nfs/dbraw/zinc/95/45/38/562954538.db2.gz YPVDATJEPPDQEI-AFUMVMLFSA-N 0 0 463.515 4.987 40 30 JJEBRN COc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br ZINC000059433801 569603805 /nfs/dbraw/zinc/60/38/05/569603805.db2.gz IHHIOYXGXOCPIQ-GZIVZEMBSA-N 0 0 497.212 4.753 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl ZINC000033291564 569622249 /nfs/dbraw/zinc/62/22/49/569622249.db2.gz FQGRLJUQECCBBD-OVCLIPMQSA-N 0 0 455.294 4.576 40 30 JJEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl ZINC000033605740 569628627 /nfs/dbraw/zinc/62/86/27/569628627.db2.gz PJZBYDQASVHBHG-HXUWFJFHSA-N 0 0 490.073 4.786 40 30 JJEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl ZINC000033605743 569628691 /nfs/dbraw/zinc/62/86/91/569628691.db2.gz PJZBYDQASVHBHG-FQEVSTJZSA-N 0 0 490.073 4.786 40 30 JJEBRN O=C(Oc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000033663955 569630193 /nfs/dbraw/zinc/63/01/93/569630193.db2.gz QTZPQATZSMPRLK-KEBDBYFISA-N 0 0 490.453 4.614 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033803292 569635513 /nfs/dbraw/zinc/63/55/13/569635513.db2.gz DHAPKTJLICXRMS-IBGZPJMESA-N 0 0 493.633 4.620 40 30 JJEBRN COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1 ZINC000033821827 569635746 /nfs/dbraw/zinc/63/57/46/569635746.db2.gz CLMCMPHMONETGC-BCCVMWATSA-N 0 0 483.955 4.595 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000033834191 569635851 /nfs/dbraw/zinc/63/58/51/569635851.db2.gz FFDBPDWHVJDZLB-CFJRQAHESA-N 0 0 475.541 4.655 40 30 JJEBRN FC(F)(F)c1cccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)c1 ZINC000034107373 569639542 /nfs/dbraw/zinc/63/95/42/569639542.db2.gz SXWGSISCHACLPB-ZMFRSBBQSA-N 0 0 477.878 4.570 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034868953 569668153 /nfs/dbraw/zinc/66/81/53/569668153.db2.gz CIEFKWBGDBXRGP-INIZCTEOSA-N 0 0 492.630 4.604 40 30 JJEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000035025458 569673866 /nfs/dbraw/zinc/67/38/66/569673866.db2.gz NCAFNGXNIJVUQO-CWVVSJDFSA-N 0 0 469.537 4.921 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035147130 569675825 /nfs/dbraw/zinc/67/58/25/569675825.db2.gz HBZGAEDYSIAPLD-AREMUKBSSA-N 0 0 487.552 4.842 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1OC ZINC000035147210 569675918 /nfs/dbraw/zinc/67/59/18/569675918.db2.gz FJSSKWKSUSWGJI-RFYAYMHSSA-N 0 0 469.537 4.924 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035163903 569676252 /nfs/dbraw/zinc/67/62/52/569676252.db2.gz MHELPJWAMJKYBP-RUZDIDTESA-N 0 0 491.515 4.673 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3OC)c2c1 ZINC000035164268 569676524 /nfs/dbraw/zinc/67/65/24/569676524.db2.gz AZYYBBMSYXQJDO-NDEPHWFRSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000035164878 569676783 /nfs/dbraw/zinc/67/67/83/569676783.db2.gz ISPQUNODMSCWQD-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)c2c1 ZINC000035164847 569676827 /nfs/dbraw/zinc/67/68/27/569676827.db2.gz IGORULZKRARZQH-VWLOTQADSA-N 0 0 452.510 4.998 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccccc3)c2c1 ZINC000035165232 569676978 /nfs/dbraw/zinc/67/69/78/569676978.db2.gz IPIAKZSXUICJMK-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc2cc1OC ZINC000035310883 569680184 /nfs/dbraw/zinc/68/01/84/569680184.db2.gz YYMXPGAWPGMPON-UHFFFAOYSA-N 0 0 464.572 4.666 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](c4ccco4)N(c4ccc(Cl)cc4)O[C@@H]3C1=O)CCCC2 ZINC000090443183 569720769 /nfs/dbraw/zinc/72/07/69/569720769.db2.gz PEKOAXRGSBGSSR-HKBOAZHASA-N 0 0 479.945 4.796 40 30 JJEBRN O=C1C(Br)=CC(=C2C=C(Br)C(=O)C(Br)=C2)C=C1Br ZINC000100180794 569754914 /nfs/dbraw/zinc/75/49/14/569754914.db2.gz MPRSKYSFMYIXCU-UHFFFAOYSA-N 0 0 499.778 4.564 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000097991723 569748644 /nfs/dbraw/zinc/74/86/44/569748644.db2.gz APGBNLLXGBZKSB-PPDIBHTLSA-N 0 0 479.480 4.940 40 30 JJEBRN Nc1nc(N)c(/C=N\c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1 ZINC000100366548 569758225 /nfs/dbraw/zinc/75/82/25/569758225.db2.gz HDDBHWGGFGATQQ-AFPJDJCSSA-N 0 0 462.149 4.660 40 30 JJEBRN O=S(=O)(c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1N1CCCCC1)N1CCOCC1 ZINC000100393536 569758683 /nfs/dbraw/zinc/75/86/83/569758683.db2.gz VRWVLXRLTDCRJG-PCLIKHOPSA-N 0 0 482.433 4.755 40 30 JJEBRN CN1c2ccccc2S/C1=C1/S/C(=N/S(=O)(=O)c2ccccc2)N(Cc2ccccc2)C1=O ZINC000100973372 569778280 /nfs/dbraw/zinc/77/82/80/569778280.db2.gz RWSPWARZYBROAE-PSBCSISTSA-N 0 0 493.635 4.918 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100974566 569778401 /nfs/dbraw/zinc/77/84/01/569778401.db2.gz HAHJLGNAEYFUDO-HFAJENIBSA-N 0 0 476.004 4.797 40 30 JJEBRN COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 ZINC000036628121 569779075 /nfs/dbraw/zinc/77/90/75/569779075.db2.gz PTRRGRGAWGKWLS-UHFFFAOYSA-N 0 0 488.569 4.655 40 30 JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc(OC)c4)nc3C#N)CC2)cc1 ZINC000036629316 569779402 /nfs/dbraw/zinc/77/94/02/569779402.db2.gz VFRYWXTWRHHUDT-MDWZMJQESA-N 0 0 486.572 4.867 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000101315831 569792610 /nfs/dbraw/zinc/79/26/10/569792610.db2.gz JUWOWYSUFUQSMM-FBILQTODSA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000101315837 569792633 /nfs/dbraw/zinc/79/26/33/569792633.db2.gz JUWOWYSUFUQSMM-ZWTLYLSISA-N 0 0 461.436 4.565 40 30 JJEBRN CN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101632468 569802174 /nfs/dbraw/zinc/80/21/74/569802174.db2.gz HKBJONATVJWEJU-QUUARBKMSA-N 0 0 458.381 4.520 40 30 JJEBRN N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/c2ccc(F)cc2F)cc1 ZINC000102959588 569829945 /nfs/dbraw/zinc/82/99/45/569829945.db2.gz VFAAEBXRISYVSY-YEGWZRHMSA-N 0 0 487.491 4.812 40 30 JJEBRN CC/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccccc1I ZINC000102960652 569830014 /nfs/dbraw/zinc/83/00/14/569830014.db2.gz UMWGCVPUIFSUBC-CDAKEAGWSA-N 0 0 451.308 4.763 40 30 JJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)c(Cl)c1 ZINC000102962267 569830156 /nfs/dbraw/zinc/83/01/56/569830156.db2.gz FQGWWVWDAINVRW-IPQBESIJSA-N 0 0 479.961 4.867 40 30 JJEBRN CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC(F)F)cc1 ZINC000102961953 569830201 /nfs/dbraw/zinc/83/02/01/569830201.db2.gz RPDOEXPXJBYYKR-YBMZVYAVSA-N 0 0 495.523 4.814 40 30 JJEBRN CCc1nn2c(/C=N/NC(=S)NCc3ccccc3)c(-c3ccc(Cl)cc3)nc2s1 ZINC000041074155 569834990 /nfs/dbraw/zinc/83/49/90/569834990.db2.gz WXOLADDNNWMLEF-ZMOGYAJESA-N 0 0 455.012 4.672 40 30 JJEBRN CC(=O)C(CCC(C)=NNC(=S)NC1CCCCC1)=C(C)NNC(=S)NC1CCCCC1 ZINC000104064314 569840254 /nfs/dbraw/zinc/84/02/54/569840254.db2.gz UPVGCCKTZUBBGU-ZRTFZJTNSA-N 0 0 480.748 4.944 40 30 JJEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@H]23)cc1 ZINC000104080853 569840507 /nfs/dbraw/zinc/84/05/07/569840507.db2.gz GQANNSRDVYFSQT-CJRSTVEYSA-N 0 0 478.632 4.752 40 30 JJEBRN CC1=C/C(=N\S(=O)(=O)c2ccccc2)[C@@H]2CC(C)=C(C)C[C@H]2/C1=N/S(=O)(=O)c1ccccc1 ZINC000104139106 569841828 /nfs/dbraw/zinc/84/18/28/569841828.db2.gz YMRLSWUTMHOABZ-IUMMAZMJSA-N 0 0 482.627 4.969 40 30 JJEBRN O=S1(=O)CS/C(=N/C(=S)N(Cc2ccccc2)Cc2ccccc2)N1c1ccccc1 ZINC000104201833 569842951 /nfs/dbraw/zinc/84/29/51/569842951.db2.gz CUYGGIZLHGIAKJ-WCWDXBQESA-N 0 0 467.641 4.870 40 30 JJEBRN C[C@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O ZINC000104233490 569843616 /nfs/dbraw/zinc/84/36/16/569843616.db2.gz ILKXBUFXPNPCHO-PHEWSRCXSA-N 0 0 492.612 4.842 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107678369 569856969 /nfs/dbraw/zinc/85/69/69/569856969.db2.gz TUEWMBNCCZJAQI-MRXNPFEDSA-N 0 0 469.998 4.648 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000107678364 569857007 /nfs/dbraw/zinc/85/70/07/569857007.db2.gz TUEWMBNCCZJAQI-INIZCTEOSA-N 0 0 469.998 4.648 40 30 JJEBRN CCOC(=O)c1nc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](c2ccccc2)CC3)sc1C ZINC000108520903 569859555 /nfs/dbraw/zinc/85/95/55/569859555.db2.gz PSCUZGULQWOPCN-KRWDZBQOSA-N 0 0 492.626 4.898 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000108925640 569859894 /nfs/dbraw/zinc/85/98/94/569859894.db2.gz JHFGESIOMZXSGQ-ZMOGYAJESA-N 0 0 465.358 4.893 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC ZINC000110422790 569860805 /nfs/dbraw/zinc/86/08/05/569860805.db2.gz HGFSEPBLCYGLBJ-SRZZPIQSSA-N 0 0 484.643 4.709 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)SC1=S ZINC000113833802 569862146 /nfs/dbraw/zinc/86/21/46/569862146.db2.gz WJKOIYSGUBTVHV-DEDYPNTBSA-N 0 0 456.545 4.960 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC ZINC000215267805 569877333 /nfs/dbraw/zinc/87/73/33/569877333.db2.gz MCYHAHULARZTQT-DNTJNYDQSA-N 0 0 459.907 4.879 40 30 JJEBRN N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C3)cc2)CC1 ZINC000222544926 569885481 /nfs/dbraw/zinc/88/54/81/569885481.db2.gz GCEMMBIMAILGIW-OAHLLOKOSA-N 0 0 478.401 4.588 40 30 JJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000223392505 569909712 /nfs/dbraw/zinc/90/97/12/569909712.db2.gz KKEKDJGLLUACQR-MHZLTWQESA-N 0 0 493.003 4.972 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 ZINC000223513537 569914181 /nfs/dbraw/zinc/91/41/81/569914181.db2.gz WESOQHOAVXYTDE-UHFFFAOYSA-N 0 0 474.633 4.795 40 30 JJEBRN C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O ZINC000224578292 569949279 /nfs/dbraw/zinc/94/92/79/569949279.db2.gz ZSZRPENGHXFKFB-UHFFFAOYSA-N 0 0 496.991 4.933 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)N1CCc2ccccc21 ZINC000408595266 569966110 /nfs/dbraw/zinc/96/61/10/569966110.db2.gz LTCBFFXAKWGSJL-UHFFFAOYSA-N 0 0 456.571 4.878 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000408596127 569966585 /nfs/dbraw/zinc/96/65/85/569966585.db2.gz OWKWRGONPSYJHM-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(Br)ccc2Br)nnc1-c1ccco1 ZINC000408596136 569966671 /nfs/dbraw/zinc/96/66/71/569966671.db2.gz OYSLPOHTNKYCSN-UHFFFAOYSA-N 0 0 498.200 4.980 40 30 JJEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OCC ZINC000408597136 569967309 /nfs/dbraw/zinc/96/73/09/569967309.db2.gz WVYBAZCZUJXQHA-WSDLNYQXSA-N 0 0 450.276 4.511 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc(Br)ccc1O ZINC000408599218 569968215 /nfs/dbraw/zinc/96/82/15/569968215.db2.gz GALUGNIIWYVSHQ-UHFFFAOYSA-N 0 0 473.396 4.947 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408601675 569969164 /nfs/dbraw/zinc/96/91/64/569969164.db2.gz BEAOEWUVOBACJU-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408614365 569973880 /nfs/dbraw/zinc/97/38/80/569973880.db2.gz BIDFMEKBTXGAAC-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 ZINC000408622307 569978776 /nfs/dbraw/zinc/97/87/76/569978776.db2.gz VPNHISFZLRUREG-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)s1 ZINC000225163963 569979316 /nfs/dbraw/zinc/97/93/16/569979316.db2.gz KYWMGDLIQHFPRI-UHFFFAOYSA-N 0 0 481.024 4.831 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000408629468 569981592 /nfs/dbraw/zinc/98/15/92/569981592.db2.gz BRAYSPOJTKVLOU-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000408702395 570022413 /nfs/dbraw/zinc/02/24/13/570022413.db2.gz BIIJHGGHOJITGK-OAQYLSRUSA-N 0 0 488.378 4.851 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000408702501 570022472 /nfs/dbraw/zinc/02/24/72/570022472.db2.gz FLQFDNGOAVSCTR-SFHVURJKSA-N 0 0 464.381 4.904 40 30 JJEBRN CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702730 570022743 /nfs/dbraw/zinc/02/27/43/570022743.db2.gz PTVORPUTBVPFNO-JOCHJYFZSA-N 0 0 452.507 4.551 40 30 JJEBRN Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000408720631 570026499 /nfs/dbraw/zinc/02/64/99/570026499.db2.gz AQTLCCHDFGUWBC-GATIEOLUSA-N 0 0 495.330 4.617 40 30 JJEBRN COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc3c(c2)OCO3)ccc1O ZINC000408720679 570026519 /nfs/dbraw/zinc/02/65/19/570026519.db2.gz BZNPISQUVLRJEB-YSURURNPSA-N 0 0 466.291 4.957 40 30 JJEBRN COc1c(O)ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c1[N+](=O)[O-] ZINC000408721673 570027072 /nfs/dbraw/zinc/02/70/72/570027072.db2.gz WWMBGLZKVWBCCB-ZVBGSRNCSA-N 0 0 457.240 4.730 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1O ZINC000408723745 570027648 /nfs/dbraw/zinc/02/76/48/570027648.db2.gz IBZSDXHASGDYCG-CXUHLZMHSA-N 0 0 480.327 4.514 40 30 JJEBRN COc1ccc(Br)cc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000408729851 570028795 /nfs/dbraw/zinc/02/87/95/570028795.db2.gz JZFGNODIPFCTSO-MFKUBSTISA-N 0 0 485.403 4.955 40 30 JJEBRN CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OC ZINC000408730895 570029133 /nfs/dbraw/zinc/02/91/33/570029133.db2.gz VLDWAUXWQQHYJS-YZSQISJMSA-N 0 0 450.560 4.592 40 30 JJEBRN C(=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1cccc(OCc2ccccc2)c1 ZINC000408735189 570030101 /nfs/dbraw/zinc/03/01/01/570030101.db2.gz LLNPMGFKJGZHOY-TURZUDJPSA-N 0 0 465.561 4.662 40 30 JJEBRN N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1Br ZINC000408738168 570031091 /nfs/dbraw/zinc/03/10/91/570031091.db2.gz RGHJCASXONJMDN-LGJNPRDNSA-N 0 0 460.287 4.530 40 30 JJEBRN Cc1ccc(CN(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000226014857 570032888 /nfs/dbraw/zinc/03/28/88/570032888.db2.gz OTPHFMBGHCPVEF-UHFFFAOYSA-N 0 0 473.598 4.688 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226023639 570033291 /nfs/dbraw/zinc/03/32/91/570033291.db2.gz VZKOBODCKNLIQC-UHFFFAOYSA-N 0 0 492.359 4.834 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1cccc(F)c1 ZINC000408748753 570033387 /nfs/dbraw/zinc/03/33/87/570033387.db2.gz CBRMYEBGTLGUER-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1O ZINC000408749796 570033759 /nfs/dbraw/zinc/03/37/59/570033759.db2.gz ULYGPCHLCBLMHD-VGOFMYFVSA-N 0 0 486.718 4.550 40 30 JJEBRN C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)c1C#N ZINC000408750156 570033901 /nfs/dbraw/zinc/03/39/01/570033901.db2.gz KXQNOLAVCZWCRM-IRXDYDNUSA-N 0 0 495.630 4.572 40 30 JJEBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1 ZINC000226064140 570035266 /nfs/dbraw/zinc/03/52/66/570035266.db2.gz OFRFKZZMFTWXFL-UHFFFAOYSA-N 0 0 481.618 4.603 40 30 JJEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000408757026 570035692 /nfs/dbraw/zinc/03/56/92/570035692.db2.gz ZEMSXHSLUDCENR-WSDLNYQXSA-N 0 0 485.250 4.931 40 30 JJEBRN COC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 ZINC000408759226 570036388 /nfs/dbraw/zinc/03/63/88/570036388.db2.gz ABLXAYUAJXHBGR-YVLHZVERSA-N 0 0 475.364 4.509 40 30 JJEBRN CCOC(=O)[C@@H]1C[C@H]2[C@H](CCCCC2N=Nc2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1 ZINC000226086571 570036850 /nfs/dbraw/zinc/03/68/50/570036850.db2.gz JUCOTUHOOYBRPG-KQGMIZRTSA-N 0 0 483.634 4.656 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC(C)=O)cc3Br)S2)cc1 ZINC000408762680 570037194 /nfs/dbraw/zinc/03/71/94/570037194.db2.gz QCVBANCTLUIEPL-GRSHGNNSSA-N 0 0 475.364 4.837 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OC(C)=O ZINC000408764309 570037617 /nfs/dbraw/zinc/03/76/17/570037617.db2.gz WTAGEWCSKSVAPW-BOPFTXTBSA-N 0 0 461.337 4.665 40 30 JJEBRN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1cccc2ccccc21 ZINC000408765682 570037908 /nfs/dbraw/zinc/03/79/08/570037908.db2.gz NDRVMLWXGXHLGH-WYMPLXKRSA-N 0 0 458.381 4.747 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 ZINC000408765898 570037922 /nfs/dbraw/zinc/03/79/22/570037922.db2.gz RKLVHJPZVMXZPQ-ODLFYWEKSA-N 0 0 472.364 4.814 40 30 JJEBRN O=C(NCc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)o1)C(=O)Nc1ccccc1 ZINC000408772693 570039278 /nfs/dbraw/zinc/03/92/78/570039278.db2.gz FDLHMZFYHMCFSP-OGLMXYFKSA-N 0 0 453.498 4.864 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OCC ZINC000408784367 570042545 /nfs/dbraw/zinc/04/25/45/570042545.db2.gz QQBJQEUJTHYDNK-ZIPXEUHISA-N 0 0 496.629 4.918 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OCC ZINC000408784363 570042611 /nfs/dbraw/zinc/04/26/11/570042611.db2.gz QQBJQEUJTHYDNK-KROVIPFCSA-N 0 0 496.629 4.918 40 30 JJEBRN CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000408787067 570043482 /nfs/dbraw/zinc/04/34/82/570043482.db2.gz QLQYZEUUBZAJPC-BRJLIKDPSA-N 0 0 460.317 4.991 40 30 JJEBRN Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000408791214 570043938 /nfs/dbraw/zinc/04/39/38/570043938.db2.gz XHMPROHWPQXBMB-ULJHMMPZSA-N 0 0 458.587 4.822 40 30 JJEBRN CCOc1cc(OCC)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408792839 570044122 /nfs/dbraw/zinc/04/41/22/570044122.db2.gz LRLOAHXSORXLPL-OAQYLSRUSA-N 0 0 498.373 4.988 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)cc1 ZINC000408795205 570044331 /nfs/dbraw/zinc/04/43/31/570044331.db2.gz UTWVEEFEZWJTFK-VWLOTQADSA-N 0 0 462.505 4.879 40 30 JJEBRN CCOc1cc(OCC)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000408799555 570044964 /nfs/dbraw/zinc/04/49/64/570044964.db2.gz ZMCWYJGOSDWMHQ-OAQYLSRUSA-N 0 0 453.922 4.879 40 30 JJEBRN C=CCn1c(C)c([C@H]([C@@H]2C(=O)CC(C)(C)C[C@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 ZINC000408809819 570048773 /nfs/dbraw/zinc/04/87/73/570048773.db2.gz JNBZVPSFXFTQOV-QGAVWZALSA-N 0 0 465.634 4.952 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc1OC ZINC000408812953 570049573 /nfs/dbraw/zinc/04/95/73/570049573.db2.gz CEZIITXOESSUGT-UNOMPAQXSA-N 0 0 471.376 4.978 40 30 JJEBRN C#CCOc1ccc2ccccc2c1[C@H]([C@H]1C(=O)CC(C)(C)C[C@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O ZINC000408813114 570049712 /nfs/dbraw/zinc/04/97/12/570049712.db2.gz FESZAQJOVAIUOY-UELXFBBFSA-N 0 0 476.613 4.668 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OC ZINC000408816985 570050837 /nfs/dbraw/zinc/05/08/37/570050837.db2.gz VCNDBRFDVCGYOK-BOPFTXTBSA-N 0 0 461.312 4.500 40 30 JJEBRN C#CCOc1c(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc(Br)cc1OC ZINC000408818409 570051161 /nfs/dbraw/zinc/05/11/61/570051161.db2.gz PQIDMISEUWITBU-ODLFYWEKSA-N 0 0 471.376 4.978 40 30 JJEBRN Cc1cc(I)ccc1/N=C\c1cc(Br)c(N2CCOCC2)o1 ZINC000408855616 570056426 /nfs/dbraw/zinc/05/64/26/570056426.db2.gz HGKFGRMVILEBAX-GRSHGNNSSA-N 0 0 475.124 4.542 40 30 JJEBRN N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O ZINC000408868360 570058692 /nfs/dbraw/zinc/05/86/92/570058692.db2.gz PRYCEEFOQCLSHC-QRVIBDJDSA-N 0 0 487.512 4.951 40 30 JJEBRN COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OS(=O)(=O)c1ccccc1 ZINC000408878533 570062235 /nfs/dbraw/zinc/06/22/35/570062235.db2.gz BRXRVXOQDYOQBL-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Br)c3)o2)cc1C ZINC000408879723 570062528 /nfs/dbraw/zinc/06/25/28/570062528.db2.gz CRIPWCWRTYTBKW-WYMPLXKRSA-N 0 0 454.324 4.664 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1 ZINC000408884993 570064178 /nfs/dbraw/zinc/06/41/78/570064178.db2.gz ZOCUQLMJNYUDAR-FSJBWODESA-N 0 0 470.825 4.830 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408887244 570064711 /nfs/dbraw/zinc/06/47/11/570064711.db2.gz NEIXGAXDBGXRFH-YDZHTSKRSA-N 0 0 481.421 4.835 40 30 JJEBRN COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408887561 570064901 /nfs/dbraw/zinc/06/49/01/570064901.db2.gz RRAQKADAJGUOCF-ZMOGYAJESA-N 0 0 465.358 4.893 40 30 JJEBRN O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1)c1ccccc1 ZINC000408891444 570065948 /nfs/dbraw/zinc/06/59/48/570065948.db2.gz QOGGMQYYUKFZKH-YDZHTSKRSA-N 0 0 479.783 4.994 40 30 JJEBRN C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408892978 570066234 /nfs/dbraw/zinc/06/62/34/570066234.db2.gz BEINKSQFNGEPQT-UHFFFAOYSA-N 0 0 451.563 4.710 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)NC1=S ZINC000408901731 570068747 /nfs/dbraw/zinc/06/87/47/570068747.db2.gz BFDLMMCVLPQSFK-DEDYPNTBSA-N 0 0 494.414 4.573 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)NC1=S ZINC000408901795 570068754 /nfs/dbraw/zinc/06/87/54/570068754.db2.gz CKCUGILPJANZHI-OVCLIPMQSA-N 0 0 465.333 4.524 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)NC1=S ZINC000408901765 570068776 /nfs/dbraw/zinc/06/87/76/570068776.db2.gz BWRQWHKJBCCFTJ-VCHYOVAHSA-N 0 0 470.381 4.809 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C(=O)NC1=S ZINC000408902042 570069143 /nfs/dbraw/zinc/06/91/43/570069143.db2.gz JZRDKSYNPKZPJE-MHWRWJLKSA-N 0 0 491.396 4.784 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Cl)c1O ZINC000408907560 570071256 /nfs/dbraw/zinc/07/12/56/570071256.db2.gz NQWMOEUPWMWCSN-PUCVJYRNSA-N 0 0 460.939 4.855 40 30 JJEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408909477 570071887 /nfs/dbraw/zinc/07/18/87/570071887.db2.gz DBJNJQSBVIWUGS-JUMVDPBBSA-N 0 0 468.575 4.960 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408913478 570074109 /nfs/dbraw/zinc/07/41/09/570074109.db2.gz VCCSAVMWOKTSIE-MYKKPKGFSA-N 0 0 471.857 4.975 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OCC(N)=O ZINC000408914060 570074405 /nfs/dbraw/zinc/07/44/05/570074405.db2.gz SGVLNGBCCARJEU-BEJYLZJOSA-N 0 0 487.581 4.985 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)N2CC(C)C)cc1 ZINC000408914502 570074633 /nfs/dbraw/zinc/07/46/33/570074633.db2.gz VCFHSLSTCDOEEY-HUOZHCEOSA-N 0 0 480.590 5.000 40 30 JJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000408915070 570074946 /nfs/dbraw/zinc/07/49/46/570074946.db2.gz UKTWYOUHPMHNAY-UHFFFAOYSA-N 0 0 492.325 4.938 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O ZINC000408917481 570075923 /nfs/dbraw/zinc/07/59/23/570075923.db2.gz VHKJKGWCSSCROG-YBFXNURJSA-N 0 0 453.317 4.569 40 30 JJEBRN C=CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 ZINC000408928943 570079222 /nfs/dbraw/zinc/07/92/22/570079222.db2.gz MEKIWMVTFPYVBW-LTUYXDACSA-N 0 0 458.587 4.898 40 30 JJEBRN CCOCCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2O)S/C1=N/c1ccccc1 ZINC000408929289 570079338 /nfs/dbraw/zinc/07/93/38/570079338.db2.gz UUWFHWSLSIJEQX-LMCHCYRTSA-N 0 0 477.380 4.804 40 30 JJEBRN CC/N=C1/S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C(=O)N1CC ZINC000408931828 570080226 /nfs/dbraw/zinc/08/02/26/570080226.db2.gz QUJJIPWNVCTBGO-AURQRCEASA-N 0 0 488.391 4.789 40 30 JJEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)N1CC ZINC000408931910 570080368 /nfs/dbraw/zinc/08/03/68/570080368.db2.gz RZCOKLHLZDBWMS-BBWXTVSKSA-N 0 0 488.407 4.779 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC ZINC000408933063 570080653 /nfs/dbraw/zinc/08/06/53/570080653.db2.gz HDVNXGUPYRXTDA-BNUIPMERSA-N 0 0 486.977 4.620 40 30 JJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cc(C)cc(C)c1 ZINC000408945761 570083499 /nfs/dbraw/zinc/08/34/99/570083499.db2.gz XEQVNZJNPQYYJW-CAOOACKPSA-N 0 0 477.298 4.812 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OC)c3OC)S2)cc1 ZINC000408951156 570084130 /nfs/dbraw/zinc/08/41/30/570084130.db2.gz HXQKAMNJNGWHGJ-LICLKQGHSA-N 0 0 463.353 4.757 40 30 JJEBRN CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N2C)cc1 ZINC000408955945 570084823 /nfs/dbraw/zinc/08/48/23/570084823.db2.gz ZCEFVCJKUVRTKH-JUQJSGDGSA-N 0 0 461.543 4.896 40 30 JJEBRN Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000408960067 570085528 /nfs/dbraw/zinc/08/55/28/570085528.db2.gz IXYZYYZTBVJHJH-MMKHHPBPSA-N 0 0 462.619 4.666 40 30 JJEBRN COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc(OC)c1OC ZINC000408973642 570089268 /nfs/dbraw/zinc/08/92/68/570089268.db2.gz NFKPNNYZMFUKAK-YXCSQOMQSA-N 0 0 473.573 4.788 40 30 JJEBRN C=CCOc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(Br)cc2)cc1 ZINC000408983784 570091640 /nfs/dbraw/zinc/09/16/40/570091640.db2.gz HSDMXJJNXZDEQC-ZHZULCJRSA-N 0 0 454.320 4.891 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC#N ZINC000408983821 570091653 /nfs/dbraw/zinc/09/16/53/570091653.db2.gz CZDBQXSBWVIUHN-BOPFTXTBSA-N 0 0 458.337 4.560 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc(Br)c1OCC#N ZINC000408984987 570091949 /nfs/dbraw/zinc/09/19/49/570091949.db2.gz JYXOHAAXXUUBIS-WQRHYEAKSA-N 0 0 472.364 4.869 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O ZINC000408996281 570095430 /nfs/dbraw/zinc/09/54/30/570095430.db2.gz HDDNVDSRGLWXFK-ULJHMMPZSA-N 0 0 468.509 4.581 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(I)cc2)C1=O ZINC000409000714 570096304 /nfs/dbraw/zinc/09/63/04/570096304.db2.gz ZTTIXAUYOKSABX-VBKFSLOCSA-N 0 0 477.323 4.835 40 30 JJEBRN Cc1ccc(NC(=O)COc2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2)cc1 ZINC000409005134 570097681 /nfs/dbraw/zinc/09/76/81/570097681.db2.gz CRKBCGISCXRLIT-MUXKCCDJSA-N 0 0 472.570 4.545 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)S2)cc1 ZINC000409006722 570098253 /nfs/dbraw/zinc/09/82/53/570098253.db2.gz KJNNOPGVXFMYCX-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000409012638 570100041 /nfs/dbraw/zinc/10/00/41/570100041.db2.gz KVWXHCZUCGUJON-CPNJWEJPSA-N 0 0 470.978 4.649 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(Br)cc1 ZINC000409016207 570101217 /nfs/dbraw/zinc/10/12/17/570101217.db2.gz STQIQLSZSFQZFG-RPAYCJQNSA-N 0 0 462.369 4.503 40 30 JJEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409050322 570109834 /nfs/dbraw/zinc/10/98/34/570109834.db2.gz UNGGBAZVDVZSCH-WMDMUMDLSA-N 0 0 469.313 4.896 40 30 JJEBRN C=CCn1c(C)c(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)c2ccccc21 ZINC000409051625 570110090 /nfs/dbraw/zinc/11/00/90/570110090.db2.gz BRHNXEHBRNGTAX-JWGURIENSA-N 0 0 472.566 4.997 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O ZINC000409053949 570110898 /nfs/dbraw/zinc/11/08/98/570110898.db2.gz DYPRPMOFYSBVDK-PXLXIMEGSA-N 0 0 478.526 4.971 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O ZINC000409059758 570113511 /nfs/dbraw/zinc/11/35/11/570113511.db2.gz XLBWPSVARMHDMZ-PDGQHHTCSA-N 0 0 457.935 4.519 40 30 JJEBRN COc1cc(CN=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccco1 ZINC000409061065 570114236 /nfs/dbraw/zinc/11/42/36/570114236.db2.gz URPXTIPSAKFEIG-FSJBWODESA-N 0 0 464.459 4.985 40 30 JJEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000409068623 570117428 /nfs/dbraw/zinc/11/74/28/570117428.db2.gz BHOPLJXKDIEMGF-DXRSZSRVSA-N 0 0 472.522 4.888 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409068925 570117600 /nfs/dbraw/zinc/11/76/00/570117600.db2.gz URBIYZLGQMTLJW-NWGMWSOJSA-N 0 0 485.533 4.740 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409075056 570119669 /nfs/dbraw/zinc/11/96/69/570119669.db2.gz SRZNRYQNPXWCQF-XDHOZWIPSA-N 0 0 472.950 4.897 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2c(OCC)ccc3ccc(OCC)cc32)S1 ZINC000409076986 570120311 /nfs/dbraw/zinc/12/03/11/570120311.db2.gz CDNDJBWJRIWAIJ-QNGOZBTKSA-N 0 0 483.586 4.985 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 ZINC000409077744 570120578 /nfs/dbraw/zinc/12/05/78/570120578.db2.gz FZJKHMIYVRRBKF-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409083028 570122196 /nfs/dbraw/zinc/12/21/96/570122196.db2.gz UQPHIEBSWGJCEP-UNOMPAQXSA-N 0 0 483.929 4.769 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000409088031 570123793 /nfs/dbraw/zinc/12/37/93/570123793.db2.gz DQARMZDCUJCOEO-UYRXBGFRSA-N 0 0 471.962 4.877 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O ZINC000409088004 570123794 /nfs/dbraw/zinc/12/37/94/570123794.db2.gz VNFBMJZVJSAFRB-ZHZULCJRSA-N 0 0 451.544 4.532 40 30 JJEBRN C=CCc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409090317 570124563 /nfs/dbraw/zinc/12/45/63/570124563.db2.gz OXNKMZOYCBMJDD-AFUMVMLFSA-N 0 0 463.450 4.660 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000409090300 570124605 /nfs/dbraw/zinc/12/46/05/570124605.db2.gz MEYGDSWRDQILPX-ZHZULCJRSA-N 0 0 453.903 4.761 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000409092682 570125386 /nfs/dbraw/zinc/12/53/86/570125386.db2.gz VPQBQLJVUZIOKE-ZHZULCJRSA-N 0 0 498.354 4.870 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1 ZINC000409098023 570127322 /nfs/dbraw/zinc/12/73/22/570127322.db2.gz PDKWKBVFWZGNHB-FSJBWODESA-N 0 0 457.284 4.786 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N ZINC000409106915 570130577 /nfs/dbraw/zinc/13/05/77/570130577.db2.gz PXZYBSCHLTUBOF-LGJNPRDNSA-N 0 0 451.870 4.939 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC=C)C2=O)cc1Br ZINC000409108851 570131266 /nfs/dbraw/zinc/13/12/66/570131266.db2.gz WOYFSQMUKRQEHN-LCYFTJDESA-N 0 0 459.159 4.999 40 30 JJEBRN COc1cc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br ZINC000409124083 570137085 /nfs/dbraw/zinc/13/70/85/570137085.db2.gz GRPDMFHLPSIRHZ-PXNMLYILSA-N 0 0 481.755 4.520 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 ZINC000409125378 570137579 /nfs/dbraw/zinc/13/75/79/570137579.db2.gz FCVBHASXOOZIPE-FQEVSTJZSA-N 0 0 487.911 4.531 40 30 JJEBRN COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccco2)cc1 ZINC000409126195 570137982 /nfs/dbraw/zinc/13/79/82/570137982.db2.gz NHEHNXISSMXUGD-UHFFFAOYSA-N 0 0 465.465 4.767 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c2cccc3CC)C1=O ZINC000409127390 570138568 /nfs/dbraw/zinc/13/85/68/570138568.db2.gz DCHRWSOBVAAXNO-NDENLUEZSA-N 0 0 465.600 4.804 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000409127672 570138707 /nfs/dbraw/zinc/13/87/07/570138707.db2.gz FJHDQOJPGYIAQL-OAQYLSRUSA-N 0 0 498.373 4.801 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 ZINC000409131789 570140468 /nfs/dbraw/zinc/14/04/68/570140468.db2.gz YWUGSWBUYLWCAB-HXUWFJFHSA-N 0 0 499.350 4.908 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c2cccc3CC)C1=O ZINC000409137050 570142781 /nfs/dbraw/zinc/14/27/81/570142781.db2.gz WDMGTERWXSFAES-QNGOZBTKSA-N 0 0 451.592 4.829 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000409137063 570142794 /nfs/dbraw/zinc/14/27/94/570142794.db2.gz UVHUWWUABUCBBR-WOJGMQOQSA-N 0 0 475.314 4.645 40 30 JJEBRN N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)cc1 ZINC000409139784 570144002 /nfs/dbraw/zinc/14/40/02/570144002.db2.gz BOIZAPSWDZEEHX-BIFQTZPZSA-N 0 0 459.596 4.941 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409140116 570144123 /nfs/dbraw/zinc/14/41/23/570144123.db2.gz CWTXHPNGEMJWBJ-BOPFTXTBSA-N 0 0 463.342 4.967 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O ZINC000409143067 570145507 /nfs/dbraw/zinc/14/55/07/570145507.db2.gz YVRZJUDEVGLGQZ-RQZCQDPDSA-N 0 0 477.742 4.769 40 30 JJEBRN CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OCC ZINC000409143481 570145723 /nfs/dbraw/zinc/14/57/23/570145723.db2.gz FIJBEPMAXUDPFL-BCIXYHELSA-N 0 0 466.537 4.710 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C1=O ZINC000409148647 570148253 /nfs/dbraw/zinc/14/82/53/570148253.db2.gz ZEJBBZKRARZPRO-VCHYOVAHSA-N 0 0 475.314 4.645 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OC ZINC000409149538 570148619 /nfs/dbraw/zinc/14/86/19/570148619.db2.gz JENNNUNHTPKJHR-XDHOZWIPSA-N 0 0 474.991 4.768 40 30 JJEBRN CCOc1cc(Br)c(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000409149838 570148783 /nfs/dbraw/zinc/14/87/83/570148783.db2.gz SBBILTXWCLJWRF-KSHDEOPHSA-N 0 0 479.396 4.669 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC ZINC000409163181 570152570 /nfs/dbraw/zinc/15/25/70/570152570.db2.gz NBRPNSUUIFRKBR-UNOMPAQXSA-N 0 0 458.333 4.706 40 30 JJEBRN C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC ZINC000409169278 570154254 /nfs/dbraw/zinc/15/42/54/570154254.db2.gz WNICUFUGTLZBDD-HZHRSRAPSA-N 0 0 458.539 4.934 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Cl ZINC000409171828 570155199 /nfs/dbraw/zinc/15/51/99/570155199.db2.gz BJVIIKDWSRCPAZ-CAOOACKPSA-N 0 0 477.325 4.653 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O ZINC000409172194 570155271 /nfs/dbraw/zinc/15/52/71/570155271.db2.gz CTYYRHKPUHQHFR-YDZHTSKRSA-N 0 0 487.512 4.951 40 30 JJEBRN CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409179162 570158227 /nfs/dbraw/zinc/15/82/27/570158227.db2.gz KMQOMROYHPVCSF-UHFFFAOYSA-N 0 0 483.977 4.639 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC ZINC000409180948 570159097 /nfs/dbraw/zinc/15/90/97/570159097.db2.gz ZNLKFMNBYQQPHV-FYJGNVAPSA-N 0 0 452.532 4.552 40 30 JJEBRN CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 ZINC000409188018 570160993 /nfs/dbraw/zinc/16/09/93/570160993.db2.gz WJHRFVJOLKTUQH-WQRHYEAKSA-N 0 0 475.364 4.671 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(OC)c1O ZINC000409199418 570164687 /nfs/dbraw/zinc/16/46/87/570164687.db2.gz CNNGHPYHPSZONI-GRSHGNNSSA-N 0 0 472.950 4.766 40 30 JJEBRN COc1ccc(-n2c(C)cc(C=NNc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2C)cc1 ZINC000409208581 570168340 /nfs/dbraw/zinc/16/83/40/570168340.db2.gz CXGFFXBJAKXQBC-CEUNXORHSA-N 0 0 496.619 4.890 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC ZINC000409211762 570170161 /nfs/dbraw/zinc/17/01/61/570170161.db2.gz OLUKKJNBBABXPZ-LICLKQGHSA-N 0 0 453.944 4.539 40 30 JJEBRN COc1cc(/C=N/c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409218359 570173587 /nfs/dbraw/zinc/17/35/87/570173587.db2.gz UOMFFNJXDDMGML-HYARGMPZSA-N 0 0 493.322 4.818 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409225055 570175742 /nfs/dbraw/zinc/17/57/42/570175742.db2.gz OEBLHDOMVMPIFI-NVMNQCDNSA-N 0 0 476.913 4.597 40 30 JJEBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409226408 570176101 /nfs/dbraw/zinc/17/61/01/570176101.db2.gz NRGLGDKDAREGBY-SSDVNMTOSA-N 0 0 474.517 4.780 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC ZINC000409228133 570176625 /nfs/dbraw/zinc/17/66/25/570176625.db2.gz UNJZYFHGGPNPKO-YBFXNURJSA-N 0 0 488.924 4.565 40 30 JJEBRN CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c2ccccc21 ZINC000409235575 570179495 /nfs/dbraw/zinc/17/94/95/570179495.db2.gz CEKGXPOVIYTMJB-GAGNVJRZSA-N 0 0 451.523 4.967 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)S/C1=N/c1ccc(F)cc1 ZINC000409236056 570179774 /nfs/dbraw/zinc/17/97/74/570179774.db2.gz FFKRSEDQAMRCRQ-XVUPJRCWSA-N 0 0 498.605 4.505 40 30 JJEBRN COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O ZINC000409237805 570180582 /nfs/dbraw/zinc/18/05/82/570180582.db2.gz JQQGSOQVLPUPRG-UDWIEESQSA-N 0 0 487.375 4.973 40 30 JJEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)cc1 ZINC000409242787 570182722 /nfs/dbraw/zinc/18/27/22/570182722.db2.gz TZSVJEVUMJSELH-YDZHTSKRSA-N 0 0 486.553 4.649 40 30 JJEBRN N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 ZINC000409245558 570183938 /nfs/dbraw/zinc/18/39/38/570183938.db2.gz VUGWVERXHBHUKU-FSJBWODESA-N 0 0 487.512 4.951 40 30 JJEBRN Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccccn1 ZINC000409245785 570184122 /nfs/dbraw/zinc/18/41/22/570184122.db2.gz ZCMFYIHSDQTXLR-JCZIGYIGSA-N 0 0 473.602 4.560 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000409248555 570185032 /nfs/dbraw/zinc/18/50/32/570185032.db2.gz LCYBLNWQTIYXDM-YDZHTSKRSA-N 0 0 453.498 4.547 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC ZINC000409250063 570185503 /nfs/dbraw/zinc/18/55/03/570185503.db2.gz PLKGIEZAHAMQBV-WOJGMQOQSA-N 0 0 491.352 4.689 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1Cl ZINC000409258065 570187101 /nfs/dbraw/zinc/18/71/01/570187101.db2.gz WDBNFLCGSHBSEL-SCDVKCJHSA-N 0 0 476.552 4.999 40 30 JJEBRN O=C(COc1c(Br)cc(/C=N\O)cc1Br)Nc1ccccc1Cl ZINC000409262427 570187755 /nfs/dbraw/zinc/18/77/55/570187755.db2.gz DMUCIGZPXCEMFN-GXHLCREISA-N 0 0 462.525 4.691 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 ZINC000408532005 570188379 /nfs/dbraw/zinc/18/83/79/570188379.db2.gz NEZLVVGUEZDGQV-JCMHNJIXSA-N 0 0 464.568 4.963 40 30 JJEBRN Cc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000409265886 570188462 /nfs/dbraw/zinc/18/84/62/570188462.db2.gz WQTUYDIMMLTVOA-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)cc2)C2=C1CC(C)(C)CC2=O ZINC000409265985 570188517 /nfs/dbraw/zinc/18/85/17/570188517.db2.gz VNOWBCXTLHQVGJ-UHFFFAOYSA-N 0 0 464.606 4.646 40 30 JJEBRN C=CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409274658 570189681 /nfs/dbraw/zinc/18/96/81/570189681.db2.gz FMIRKMWKOHQHJZ-UHFFFAOYSA-N 0 0 482.378 4.906 40 30 JJEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409279157 570190680 /nfs/dbraw/zinc/19/06/80/570190680.db2.gz HSIJIQHTKBLMPU-UHFFFAOYSA-N 0 0 450.495 4.642 40 30 JJEBRN C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409281315 570191356 /nfs/dbraw/zinc/19/13/56/570191356.db2.gz KVQCRMIXHNKQIT-UHFFFAOYSA-N 0 0 476.758 4.830 40 30 JJEBRN COC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409281766 570191424 /nfs/dbraw/zinc/19/14/24/570191424.db2.gz OCYRJCQEKKHVGF-INIZCTEOSA-N 0 0 495.457 4.905 40 30 JJEBRN C=CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409282983 570191664 /nfs/dbraw/zinc/19/16/64/570191664.db2.gz IBXKEVKRUGPOFD-UHFFFAOYSA-N 0 0 462.506 4.808 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)cc1 ZINC000409283032 570191814 /nfs/dbraw/zinc/19/18/14/570191814.db2.gz QEYFZISAFZZIQO-UHFFFAOYSA-N 0 0 473.330 4.800 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OCC#N ZINC000409284279 570192058 /nfs/dbraw/zinc/19/20/58/570192058.db2.gz QTAQFIIKKGPJSR-UHFFFAOYSA-N 0 0 475.505 4.536 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000409285160 570192223 /nfs/dbraw/zinc/19/22/23/570192223.db2.gz VMHMUKJMAKAEOC-UHFFFAOYSA-N 0 0 454.442 4.999 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000409286424 570192657 /nfs/dbraw/zinc/19/26/57/570192657.db2.gz PZTLLBLXCMVGLQ-UHFFFAOYSA-N 0 0 497.305 4.780 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1Br ZINC000409286952 570192772 /nfs/dbraw/zinc/19/27/72/570192772.db2.gz RNTDBHRKUAJEIO-UHFFFAOYSA-N 0 0 479.172 4.936 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(N2CCCCC2)cc1OC ZINC000409288418 570193208 /nfs/dbraw/zinc/19/32/08/570193208.db2.gz HEKOHOXIVWYXOK-UHFFFAOYSA-N 0 0 499.409 4.611 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000409288450 570193250 /nfs/dbraw/zinc/19/32/50/570193250.db2.gz HLYUMJOBWIHSMX-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2C#N)c1 ZINC000409288422 570193273 /nfs/dbraw/zinc/19/32/73/570193273.db2.gz HFXPZUPXLIMYCQ-UHFFFAOYSA-N 0 0 473.330 4.800 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409289391 570193493 /nfs/dbraw/zinc/19/34/93/570193493.db2.gz GENGKMQMEIEKGN-UHFFFAOYSA-N 0 0 488.769 4.839 40 30 JJEBRN CC(=O)Oc1c(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000409289947 570193612 /nfs/dbraw/zinc/19/36/12/570193612.db2.gz PWBOEPBIECLLTB-UHFFFAOYSA-N 0 0 496.401 4.798 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000408547237 570193649 /nfs/dbraw/zinc/19/36/49/570193649.db2.gz XHYNLAWPADNWTI-UHFFFAOYSA-N 0 0 477.586 4.581 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C ZINC000409290158 570193726 /nfs/dbraw/zinc/19/37/26/570193726.db2.gz KHQNBIQDVDGROD-UHFFFAOYSA-N 0 0 488.382 4.792 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OC(C)=O ZINC000409290815 570193860 /nfs/dbraw/zinc/19/38/60/570193860.db2.gz VCOWBPVLUOPERZ-UHFFFAOYSA-N 0 0 453.926 4.914 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)ccc1OCC#N ZINC000409291236 570194008 /nfs/dbraw/zinc/19/40/08/570194008.db2.gz WYKTWUOMBSOEEA-UHFFFAOYSA-N 0 0 478.430 4.875 40 30 JJEBRN COc1cc(Br)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O ZINC000409292757 570194400 /nfs/dbraw/zinc/19/44/00/570194400.db2.gz VDZXWIHAOHFXQU-UHFFFAOYSA-N 0 0 456.340 4.803 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1O ZINC000409294234 570194838 /nfs/dbraw/zinc/19/48/38/570194838.db2.gz AOEPWZKCNBHPDD-UHFFFAOYSA-N 0 0 464.747 4.922 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)C ZINC000409296037 570195296 /nfs/dbraw/zinc/19/52/96/570195296.db2.gz GWAHQTKBZGOUCY-UHFFFAOYSA-N 0 0 464.747 4.799 40 30 JJEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000409296801 570195614 /nfs/dbraw/zinc/19/56/14/570195614.db2.gz JEZDJWUFMFGRDS-UHFFFAOYSA-N 0 0 493.401 4.775 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409299175 570196148 /nfs/dbraw/zinc/19/61/48/570196148.db2.gz YWUCRHDIVISOJT-INIZCTEOSA-N 0 0 467.953 4.920 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409300541 570196589 /nfs/dbraw/zinc/19/65/89/570196589.db2.gz ZPLHIHDJMPFQJK-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000409300681 570196695 /nfs/dbraw/zinc/19/66/95/570196695.db2.gz YCXYXQBFRPHGIU-UHFFFAOYSA-N 0 0 464.437 4.612 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cccc1[N+](=O)[O-] ZINC000409301203 570196781 /nfs/dbraw/zinc/19/67/81/570196781.db2.gz DGDJACAGWYWIRG-CYBMUJFWSA-N 0 0 473.327 4.862 40 30 JJEBRN CCOc1cc(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409301251 570196803 /nfs/dbraw/zinc/19/68/03/570196803.db2.gz AJZLKESQJKUVQQ-UHFFFAOYSA-N 0 0 458.356 4.709 40 30 JJEBRN C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409303279 570197348 /nfs/dbraw/zinc/19/73/48/570197348.db2.gz HWKJEXCOHUJCQL-UHFFFAOYSA-N 0 0 492.413 4.885 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC(=O)OC ZINC000409303728 570197515 /nfs/dbraw/zinc/19/75/15/570197515.db2.gz JLKWMYBNBROOOX-UHFFFAOYSA-N 0 0 497.979 4.930 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1OC ZINC000409305480 570197953 /nfs/dbraw/zinc/19/79/53/570197953.db2.gz NGSFBIZUJSOJNS-UHFFFAOYSA-N 0 0 470.367 4.910 40 30 JJEBRN C#CCn1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc21 ZINC000409306054 570198006 /nfs/dbraw/zinc/19/80/06/570198006.db2.gz OVNJXYOZLZBAKQ-UHFFFAOYSA-N 0 0 461.363 4.927 40 30 JJEBRN C#CCOc1c(OCC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409306427 570198012 /nfs/dbraw/zinc/19/80/12/570198012.db2.gz PELGIKOPSZEDLL-UHFFFAOYSA-N 0 0 474.517 4.645 40 30 JJEBRN CCOC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 ZINC000409307160 570198261 /nfs/dbraw/zinc/19/82/61/570198261.db2.gz RJSGKXUDEUVEDL-UHFFFAOYSA-N 0 0 480.318 4.786 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1OCC#N ZINC000409307590 570198424 /nfs/dbraw/zinc/19/84/24/570198424.db2.gz VPEIZYPRYMMYNN-UHFFFAOYSA-N 0 0 478.430 4.875 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)ccc1OCC#N ZINC000409311688 570199280 /nfs/dbraw/zinc/19/92/80/570199280.db2.gz HHJOYJREKOPAKJ-OAHLLOKOSA-N 0 0 483.366 4.856 40 30 JJEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1OC ZINC000409316391 570200375 /nfs/dbraw/zinc/20/03/75/570200375.db2.gz XNLNKHBTKZBOJX-CQSZACIVSA-N 0 0 488.382 4.971 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cccc1OC ZINC000409317366 570200435 /nfs/dbraw/zinc/20/04/35/570200435.db2.gz PXWPAPNBMNKSRN-OAHLLOKOSA-N 0 0 468.351 4.575 40 30 JJEBRN CCCCCCCc1nnc(S[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1CC ZINC000408560806 570200599 /nfs/dbraw/zinc/20/05/99/570200599.db2.gz PFQIPDLNGWFHLH-GOSISDBHSA-N 0 0 462.660 4.668 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F ZINC000409318639 570200638 /nfs/dbraw/zinc/20/06/38/570200638.db2.gz ZDJODHAWSHJQRN-UHFFFAOYSA-N 0 0 457.347 4.733 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 ZINC000409319225 570200744 /nfs/dbraw/zinc/20/07/44/570200744.db2.gz CFQKXXQIGUGIQT-UHFFFAOYSA-N 0 0 493.745 4.954 40 30 JJEBRN C#CCn1c(C)c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409322794 570201461 /nfs/dbraw/zinc/20/14/61/570201461.db2.gz XVRRTVGFRUAFGF-UHFFFAOYSA-N 0 0 461.363 4.890 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C ZINC000409323591 570201550 /nfs/dbraw/zinc/20/15/50/570201550.db2.gz OMJYITCGZFXAMG-UHFFFAOYSA-N 0 0 464.367 4.796 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1OCC#N ZINC000409323511 570201562 /nfs/dbraw/zinc/20/15/62/570201562.db2.gz POBWFVAAMUZAOD-UHFFFAOYSA-N 0 0 495.377 5.000 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 ZINC000409325785 570202028 /nfs/dbraw/zinc/20/20/28/570202028.db2.gz BAHGHRUONPZRHB-NSHDSACASA-N 0 0 462.731 4.937 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c([N+](=O)[O-])c1 ZINC000409327012 570202378 /nfs/dbraw/zinc/20/23/78/570202378.db2.gz PXKNAIIRSYOROK-UHFFFAOYSA-N 0 0 493.745 4.954 40 30 JJEBRN C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O ZINC000409327441 570202548 /nfs/dbraw/zinc/20/25/48/570202548.db2.gz UBFMAVFFHRKYMP-UHFFFAOYSA-N 0 0 470.367 4.827 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000409329367 570203429 /nfs/dbraw/zinc/20/34/29/570203429.db2.gz FLOQBJBZATVSAG-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC ZINC000408565599 570203471 /nfs/dbraw/zinc/20/34/71/570203471.db2.gz CMHNPDSYFQUDBS-NRFANRHFSA-N 0 0 472.954 4.750 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Br ZINC000408566095 570203623 /nfs/dbraw/zinc/20/36/23/570203623.db2.gz DVQSWTHTQKBYJY-HXUWFJFHSA-N 0 0 487.379 4.769 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 ZINC000408568231 570204150 /nfs/dbraw/zinc/20/41/50/570204150.db2.gz HYYIWZVWQBKCDP-FQEVSTJZSA-N 0 0 487.379 4.769 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl ZINC000408570287 570204517 /nfs/dbraw/zinc/20/45/17/570204517.db2.gz KTKVIAQXZOKOMA-OAQYLSRUSA-N 0 0 456.955 4.968 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(OC)c2)SC1=S ZINC000408571982 570204839 /nfs/dbraw/zinc/20/48/39/570204839.db2.gz DQQDBENFJOLUQK-BKUYFWCQSA-N 0 0 468.600 4.717 40 30 JJEBRN O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Br)cc1 ZINC000408574608 570205437 /nfs/dbraw/zinc/20/54/37/570205437.db2.gz ABGDXLVFFHDCIA-UHFFFAOYSA-N 0 0 462.299 4.929 40 30 JJEBRN C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC ZINC000408575014 570205562 /nfs/dbraw/zinc/20/55/62/570205562.db2.gz VLERLUAOGMTMIJ-LJQANCHMSA-N 0 0 460.943 4.913 40 30 JJEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)sc2C1 ZINC000408582438 570206951 /nfs/dbraw/zinc/20/69/51/570206951.db2.gz OCVPYXPPIUMFKW-UHFFFAOYSA-N 0 0 489.548 4.814 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@H](C)C[C@]21C ZINC000257500411 291534261 /nfs/dbraw/zinc/53/42/61/291534261.db2.gz OCUONUXNKYDHKY-AROGIBNQSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000003191602 194236942 /nfs/dbraw/zinc/23/69/42/194236942.db2.gz NKBQTRLINSQAMY-SRZZPIQSSA-N 0 0 470.161 4.513 40 30 JJEBRN C=CCn1c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2c2ccccc2c1=O ZINC000003293567 194268578 /nfs/dbraw/zinc/26/85/78/194268578.db2.gz HGIUSZZHJJFYNZ-UHFFFAOYSA-N 0 0 494.791 4.921 40 30 JJEBRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)C31CC1 ZINC000004046331 194372124 /nfs/dbraw/zinc/37/21/24/194372124.db2.gz JNSKLVUFVXHNGV-BVMOHQDDSA-N 0 0 455.945 4.874 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000004762860 194396449 /nfs/dbraw/zinc/39/64/49/194396449.db2.gz XFSTXMVKJPURGL-DRWCTHJISA-N 0 0 491.506 4.804 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000004765387 194396854 /nfs/dbraw/zinc/39/68/54/194396854.db2.gz MNEBSHCWBGSCNJ-FIMBPPNMSA-N 0 0 473.569 4.918 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 ZINC000004786559 194398491 /nfs/dbraw/zinc/39/84/91/194398491.db2.gz ZKHGGSHMHVVSED-XFEAKLGESA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 ZINC000004786547 194398566 /nfs/dbraw/zinc/39/85/66/194398566.db2.gz ZKHGGSHMHVVSED-PNDGYVOYSA-N 0 0 469.553 4.705 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c(C#N)c1C ZINC000012643055 195072378 /nfs/dbraw/zinc/07/23/78/195072378.db2.gz GRJNDFHEVLQORT-UHFFFAOYSA-N 0 0 495.542 4.541 40 30 JJEBRN CCCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OCC ZINC000020763388 195219103 /nfs/dbraw/zinc/21/91/03/195219103.db2.gz MMQGBSDALPIRIR-LPYMAVHISA-N 0 0 468.335 4.611 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000059105854 195388826 /nfs/dbraw/zinc/38/88/26/195388826.db2.gz NMTCIWUNVOYSRT-OVCLIPMQSA-N 0 0 499.745 4.685 40 30 JJEBRN COc1cc(C=NNc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000059194479 195394324 /nfs/dbraw/zinc/39/43/24/195394324.db2.gz ILOAXSLDIDZMSQ-OEAKJJBVSA-N 0 0 453.545 4.827 40 30 JJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2 ZINC000059408299 195399074 /nfs/dbraw/zinc/39/90/74/195399074.db2.gz MSCZVSCMNACEAG-QRVIBDJDSA-N 0 0 488.909 4.614 40 30 JJEBRN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc31)CC2 ZINC000059417931 195399960 /nfs/dbraw/zinc/39/99/60/195399960.db2.gz KILWVFMFRRWTBK-KCSSXMTESA-N 0 0 465.561 4.540 40 30 JJEBRN C/C(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C2CCCCC2)cc1 ZINC000034871438 518451479 /nfs/dbraw/zinc/45/14/79/518451479.db2.gz QNKCEBXPMYSZNA-UQQQWYQISA-N 0 0 458.653 4.695 40 30 JJEBRN C=C(C)CNC(=S)NN=Cc1ccc(OCC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000003299554 518610116 /nfs/dbraw/zinc/61/01/16/518610116.db2.gz CPKXOUNCGROJQX-OPEKNORGSA-N 0 0 466.390 4.638 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)SC1=S ZINC000008984808 518826959 /nfs/dbraw/zinc/82/69/59/518826959.db2.gz UZIHYMHJXWZIQY-JCMHNJIXSA-N 0 0 471.600 4.939 40 30 JJEBRN C=CCc1ccccc1OCCOc1cccc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)c1 ZINC000032109373 519145211 /nfs/dbraw/zinc/14/52/11/519145211.db2.gz HSFQDMXPOUMAGT-SGTPPTLOSA-N 0 0 460.559 4.902 40 30 JJEBRN CC(=NOC(=O)Nc1cccc(Cl)c1)C(=NNS(=O)(=O)c1ccccc1)c1ccc(C)cc1 ZINC000016291482 519352006 /nfs/dbraw/zinc/35/20/06/519352006.db2.gz FXUKCAJYOGJMDW-MKXAFSQGSA-N 0 0 484.965 4.956 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1cccc(F)c1 ZINC000006074069 519369009 /nfs/dbraw/zinc/36/90/09/519369009.db2.gz AXNLABOGSQCXJJ-RJGXRXQPSA-N 0 0 460.343 4.987 40 30 JJEBRN CC(C)CCOc1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000022607029 519675085 /nfs/dbraw/zinc/67/50/85/519675085.db2.gz BIFBDHOCMJONIK-JOCHJYFZSA-N 0 0 462.594 4.750 40 30 JJEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 ZINC000016740925 519861433 /nfs/dbraw/zinc/86/14/33/519861433.db2.gz JUVCWGOWGVBILI-QLZJJRAHSA-N 0 0 479.023 4.842 40 30 JJEBRN CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000009059181 519887014 /nfs/dbraw/zinc/88/70/14/519887014.db2.gz FDNCQWGWJCYQHP-KQBNZFRXSA-N 0 0 487.423 4.960 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000000781341 520497638 /nfs/dbraw/zinc/49/76/38/520497638.db2.gz JGMJONOJAJJJIT-GYCJOSAFSA-N 0 0 453.560 4.690 40 30 JJEBRN CCOc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccc(Br)cc1 ZINC000027563758 520774612 /nfs/dbraw/zinc/77/46/12/520774612.db2.gz VYQSQCDXCQWEKZ-JOCHJYFZSA-N 0 0 483.366 4.896 40 30 JJEBRN CCCCOc1cccc(N2C(=NC(=O)[C@@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423338 520902689 /nfs/dbraw/zinc/90/26/89/520902689.db2.gz UIVBODYCOITOQR-GPMAUXGWSA-N 0 0 486.659 4.661 40 30 JJEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004788237 520917543 /nfs/dbraw/zinc/91/75/43/520917543.db2.gz BJKCWLHCIBPGJA-XPEQFSOGSA-N 0 0 495.616 4.964 40 30 JJEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc2ccc(OC)cc2cc1C#N ZINC000006089448 521390041 /nfs/dbraw/zinc/39/00/41/521390041.db2.gz ICDZHCFQKCXTKT-UHFFFAOYSA-N 0 0 483.571 4.595 40 30 JJEBRN COc1cc(/C=N/OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC(F)F ZINC000021192088 521998390 /nfs/dbraw/zinc/99/83/90/521998390.db2.gz SPZOSFQQDZKWEU-DXRBVMPTSA-N 0 0 497.498 4.777 40 30 JJEBRN COC(=O)c1ccc(NC(=O)/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000035904223 522083823 /nfs/dbraw/zinc/08/38/23/522083823.db2.gz DXVFSMNZYDBPRA-NJDIXKAJSA-N 0 0 485.565 4.627 40 30 JJEBRN COc1ccc(NC(=S)N2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1 ZINC000013471334 523464159 /nfs/dbraw/zinc/46/41/59/523464159.db2.gz FIYOFOWNRAVWGF-JWEXTPOVSA-N 0 0 498.693 4.885 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000006239692 523562417 /nfs/dbraw/zinc/56/24/17/523562417.db2.gz XYLGFJPZCQQLHZ-VWLOTQADSA-N 0 0 473.525 4.533 40 30 JJEBRN COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 ZINC000009312668 523827796 /nfs/dbraw/zinc/82/77/96/523827796.db2.gz VOTTZFITOVUVPP-HQQJGFCBSA-N 0 0 479.492 4.528 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000035828706 524170170 /nfs/dbraw/zinc/17/01/70/524170170.db2.gz ULAUXFIDTWGAGN-AOUJKTHWSA-N 0 0 479.598 4.841 40 30 JJEBRN COc1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 ZINC000003243937 524631945 /nfs/dbraw/zinc/63/19/45/524631945.db2.gz VLTCYDVUSWNXTE-JVWAILMASA-N 0 0 485.569 4.640 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000085907075 525312884 /nfs/dbraw/zinc/31/28/84/525312884.db2.gz LCQSFBJILFXLLD-FIEDGHOHSA-N 0 0 465.638 4.784 40 30 JJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccncc1 ZINC000008964735 525351045 /nfs/dbraw/zinc/35/10/45/525351045.db2.gz JGJQZNDVUNQLFZ-LMXVXWCUSA-N 0 0 478.633 4.922 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000006015305 525384925 /nfs/dbraw/zinc/38/49/25/525384925.db2.gz OPZVWKBIPOKMKS-VWLOTQADSA-N 0 0 476.573 4.955 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(O)c2)cc1OC ZINC000000838712 525396880 /nfs/dbraw/zinc/39/68/80/525396880.db2.gz MYUQNEQYJJJKPW-NIYFSFCBSA-N 0 0 477.557 4.723 40 30 JJEBRN Cc1ccc(S(=O)(=O)Nc2ccc(N/N=C3/SC(=N)N=C3c3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000009508615 525606881 /nfs/dbraw/zinc/60/68/81/525606881.db2.gz XMEJLTYNDVNNBB-HHYSGPTDSA-N 0 0 494.558 4.600 40 30 JJEBRN C[C@@H]1[C@@H](C)CCC[C@@H]1N1C(=O)[C@@](NC(=O)c2ccco2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000009331168 525644541 /nfs/dbraw/zinc/64/45/41/525644541.db2.gz GUUJHPDRNDMCKM-WBVLODKDSA-N 0 0 466.500 4.621 40 30 JJEBRN C[C@H](C(=O)NC1CCCCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466446 526033943 /nfs/dbraw/zinc/03/39/43/526033943.db2.gz GUJWTHLLUBVPAJ-BEFSUNGCSA-N 0 0 479.665 4.565 40 30 biogenic,in-vitro JJEBRN Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(OCN(c2ccccc2)C(C)C)cc1 ZINC000028114307 526320210 /nfs/dbraw/zinc/32/02/10/526320210.db2.gz SNRVHJCEGSLROD-MTDXEUNCSA-N 0 0 453.546 4.747 40 30 JJEBRN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/CCCN1CCOCC1 ZINC000016450134 526323986 /nfs/dbraw/zinc/32/39/86/526323986.db2.gz SWPCGTXKGZDIDL-BUVRLJJBSA-N 0 0 451.792 4.540 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634920 526400915 /nfs/dbraw/zinc/40/09/15/526400915.db2.gz ABYHMSIFPMVWRM-YFUJKSOUSA-N 0 0 494.988 4.931 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4cc5ccccc5s4)c23)cc1 ZINC000004237409 526593547 /nfs/dbraw/zinc/59/35/47/526593547.db2.gz DIJUKPYGDWRDLV-GHTZIAJQSA-N 0 0 451.551 4.861 40 30 biogenic,in-vitro JJEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032634395 526604984 /nfs/dbraw/zinc/60/49/84/526604984.db2.gz XFAUWRPWFKJLQR-ZLRXHDJFSA-N 0 0 492.622 4.713 40 30 JJEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000036628806 526786043 /nfs/dbraw/zinc/78/60/43/526786043.db2.gz GBRINHRUXMNRFE-JLHYYAGUSA-N 0 0 493.523 4.669 40 30 JJEBRN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036628592 526786467 /nfs/dbraw/zinc/78/64/67/526786467.db2.gz LNRDKIPGEUEGJU-RMKNXTFCSA-N 0 0 453.329 4.986 40 30 JJEBRN O=C(CSc1nnc(CNc2cccc3ccccc32)n1-c1ccccc1)Nc1nc[nH]n1 ZINC000020530581 527587264 /nfs/dbraw/zinc/58/72/64/527587264.db2.gz KXJWEKAYRMEZIX-UHFFFAOYSA-N 0 0 456.535 4.531 40 30 JJEBRN COC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000714571 553767752 /nfs/dbraw/zinc/76/77/52/553767752.db2.gz OHLANDNPCWZZEO-NRFANRHFSA-N 0 0 466.965 4.939 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC ZINC000000870773 553808968 /nfs/dbraw/zinc/80/89/68/553808968.db2.gz VXVWJSQVMDSRPG-SIBVEZHUSA-N 0 0 477.557 4.723 40 30 JJEBRN N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1 ZINC000000887872 553826357 /nfs/dbraw/zinc/82/63/57/553826357.db2.gz VUTFWHGHRQIFNE-UHFFFAOYSA-N 0 0 481.581 4.789 40 30 JJEBRN N#CCCN(c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 ZINC000001628515 553981118 /nfs/dbraw/zinc/98/11/18/553981118.db2.gz NJNISDAJWQOXRV-QJOMJCCJSA-N 0 0 491.956 4.793 40 30 JJEBRN C=CCOC(=O)[C@H]1[C@@H](C(=O)OCC=C)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl ZINC000002571933 554236743 /nfs/dbraw/zinc/23/67/43/554236743.db2.gz CJKWEXMFQPNNTL-ZPAAZFHLSA-N 0 0 468.975 4.523 40 30 JJEBRN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000006143377 554508764 /nfs/dbraw/zinc/50/87/64/554508764.db2.gz RMLRCKGYRKMJAF-PGGKNCGUSA-N 0 0 482.755 4.857 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000006281044 554525086 /nfs/dbraw/zinc/52/50/86/554525086.db2.gz FEGLSYAYNQOKHR-BCHFMIIMSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(C)o2)cc1OC ZINC000006407824 554534230 /nfs/dbraw/zinc/53/42/30/554534230.db2.gz UDVDKKBIUSEXAD-DWXRJYCRSA-N 0 0 465.546 4.918 40 30 JJEBRN COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000008741739 554644384 /nfs/dbraw/zinc/64/43/84/554644384.db2.gz ZPEIYUMLGKDPBB-DSNGMDLFSA-N 0 0 499.592 4.867 40 30 JJEBRN C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccccc1[N+](=O)[O-] ZINC000008780847 554677839 /nfs/dbraw/zinc/67/78/39/554677839.db2.gz DHUDDYKSBFRNMS-UHFFFAOYSA-N 0 0 459.325 4.592 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000008926806 554824066 /nfs/dbraw/zinc/82/40/66/554824066.db2.gz PHYTYHBQDRZQPM-XMMPIXPASA-N 0 0 461.489 4.664 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)SC1=S ZINC000009310584 555086531 /nfs/dbraw/zinc/08/65/31/555086531.db2.gz KWFUUBDLQXNCAN-KGENOOAVSA-N 0 0 468.600 4.798 40 30 JJEBRN COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013143781 555341340 /nfs/dbraw/zinc/34/13/40/555341340.db2.gz CPVQHCRYMVLZRE-PNDUQPBNSA-N 0 0 493.976 4.693 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 ZINC000009762352 555487469 /nfs/dbraw/zinc/48/74/69/555487469.db2.gz QXIRLBSFTVBOHY-PCFDJQJPSA-N 0 0 471.351 4.689 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567243 555504428 /nfs/dbraw/zinc/50/44/28/555504428.db2.gz LJZOVXJXSYOFEA-AKJBCIBTSA-N 0 0 473.573 4.816 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567239 555504435 /nfs/dbraw/zinc/50/44/35/555504435.db2.gz GZXDBKBDIWBKJJ-PUAOIOHZSA-N 0 0 459.546 4.508 40 30 JJEBRN C=CCN1c2ccccc2[C@@]2(C1=O)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 ZINC000013635396 555544670 /nfs/dbraw/zinc/54/46/70/555544670.db2.gz CYDZRCWXDAYNOD-NDEPHWFRSA-N 0 0 454.574 4.845 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000013680601 555573149 /nfs/dbraw/zinc/57/31/49/555573149.db2.gz OQVABAPPVKRBHG-MRXNPFEDSA-N 0 0 483.417 4.739 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000020058970 555622303 /nfs/dbraw/zinc/62/23/03/555622303.db2.gz FEGLSYAYNQOKHR-SIBVEZHUSA-N 0 0 469.541 4.992 40 30 JJEBRN CCOc1ccc(-c2n[nH]c(=O)c(N=C(C)NN=NC)c2[C@H](C)c2ccc(O)c(OC)c2)cc1 ZINC000010295980 555675536 /nfs/dbraw/zinc/67/55/36/555675536.db2.gz HJGJHBVHFHYJIO-CQSZACIVSA-N 0 0 464.526 4.941 40 30 JJEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000014091820 555685035 /nfs/dbraw/zinc/68/50/35/555685035.db2.gz BNSGPFNPTRQYOX-UHFFFAOYSA-N 0 0 473.396 4.557 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 ZINC000010337858 555692318 /nfs/dbraw/zinc/69/23/18/555692318.db2.gz IDQCYDKRJMOSEG-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014117935 555692948 /nfs/dbraw/zinc/69/29/48/555692948.db2.gz WIQYOEKORVDAHV-UHFFFAOYSA-N 0 0 487.969 4.952 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1OCC ZINC000014117911 555692967 /nfs/dbraw/zinc/69/29/67/555692967.db2.gz YXHYGYTVGNFUMX-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1C ZINC000014126192 555696853 /nfs/dbraw/zinc/69/68/53/555696853.db2.gz FBWSWVPSIPLBSO-UHFFFAOYSA-N 0 0 467.620 4.554 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014133283 555700979 /nfs/dbraw/zinc/70/09/79/555700979.db2.gz ZALCITHGRYXCOL-UHFFFAOYSA-N 0 0 473.942 4.644 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014133332 555701207 /nfs/dbraw/zinc/70/12/07/555701207.db2.gz VJMGWQNUEYQDLM-UHFFFAOYSA-N 0 0 473.942 4.644 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000014133445 555701880 /nfs/dbraw/zinc/70/18/80/555701880.db2.gz UGXGIYVUQKHEIH-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)ccc1OC ZINC000014400265 555805598 /nfs/dbraw/zinc/80/55/98/555805598.db2.gz RABJCXJAHDUNRL-UHFFFAOYSA-N 0 0 466.559 4.876 40 30 JJEBRN CCOc1ccccc1NC(=S)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000014730362 555839161 /nfs/dbraw/zinc/83/91/61/555839161.db2.gz GRXAJSNDMWMQOH-UHFFFAOYSA-N 0 0 487.633 4.971 40 30 JJEBRN Cc1ccc(SC=C(O)NC(=Nc2nc(C)cc(C)n2)NCCc2c[nH]c3ccc(F)cc23)cc1 ZINC000014730328 555839238 /nfs/dbraw/zinc/83/92/38/555839238.db2.gz GMEWEOCRJHQXMH-UHFFFAOYSA-N 0 0 490.608 4.941 40 30 JJEBRN N#Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)sc2c1CCCC2 ZINC000021994106 555860144 /nfs/dbraw/zinc/86/01/44/555860144.db2.gz VRNZFXDEIABNBB-UHFFFAOYSA-N 0 0 459.527 4.546 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000022746229 555951022 /nfs/dbraw/zinc/95/10/22/555951022.db2.gz ZHMWYHGUKLIZHR-QKKBWIMNSA-N 0 0 488.441 4.869 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 ZINC000015919819 556067273 /nfs/dbraw/zinc/06/72/73/556067273.db2.gz RWMLRWVNMBDSRS-XMMPIXPASA-N 0 0 456.498 4.981 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2OC)cc1OC ZINC000015920254 556067302 /nfs/dbraw/zinc/06/73/02/556067302.db2.gz ILGZKJIMQTYROJ-HSZRJFAPSA-N 0 0 479.554 4.595 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920324 556067788 /nfs/dbraw/zinc/06/77/88/556067788.db2.gz GMJJNUUYQSUGDX-XMMPIXPASA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccnc3)c2c1 ZINC000015920436 556068793 /nfs/dbraw/zinc/06/87/93/556068793.db2.gz BSTWYKGXSMBQMO-RUZDIDTESA-N 0 0 467.525 4.701 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccn3)c2c1 ZINC000015920446 556068869 /nfs/dbraw/zinc/06/88/69/556068869.db2.gz CHHAYUVBXLGYKW-XMMPIXPASA-N 0 0 471.488 4.532 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 ZINC000015922016 556069088 /nfs/dbraw/zinc/06/90/88/556069088.db2.gz ZZQWILLEGNLIOI-UHFFFAOYSA-N 0 0 480.538 4.591 40 30 JJEBRN N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 ZINC000012847038 556117526 /nfs/dbraw/zinc/11/75/26/556117526.db2.gz LPENBAUXEGFUGN-LAUBAEHRSA-N 0 0 483.450 4.981 40 30 JJEBRN O=[N+]([O-])c1cccc(-c2csc(NN=C3NCC(=Cc4ccc5c(c4)OCO5)S3)n2)c1 ZINC000016958327 556189196 /nfs/dbraw/zinc/18/91/96/556189196.db2.gz YBYARWBVEFMVNB-UUASQNMZSA-N 0 0 453.505 4.507 40 30 JJEBRN O=C1NC(=O)[C@@]2(CCC/C2=N\c2ccc(Br)cc2)[C@@H]2C=CN(Cc3ccccc3)C=C12 ZINC000017126162 556220979 /nfs/dbraw/zinc/22/09/79/556220979.db2.gz ZNQWKZGTBHOGBT-QQUYBKSTSA-N 0 0 476.374 4.878 40 30 JJEBRN C=CCOC(=O)[C@@H]1[C@@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl ZINC000017283906 556250629 /nfs/dbraw/zinc/25/06/29/556250629.db2.gz CJKWEXMFQPNNTL-WKYFLPQNSA-N 0 0 468.975 4.523 40 30 JJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2cccnc2)n1 ZINC000013080600 556278393 /nfs/dbraw/zinc/27/83/93/556278393.db2.gz LGMMLDJSZHYRGQ-KOSHJBKYSA-N 0 0 456.571 4.847 40 30 JJEBRN COc1ccc(NC(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018066592 556282161 /nfs/dbraw/zinc/28/21/61/556282161.db2.gz XLQDLCSYSQIFKG-UHFFFAOYSA-N 0 0 475.528 4.555 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NC2=CCC(N=Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 ZINC000018252340 556316597 /nfs/dbraw/zinc/31/65/97/556316597.db2.gz ZWVOHIFJWGIDRC-GPAWKIAZSA-N 0 0 480.444 4.648 40 30 JJEBRN Clc1ccc(CN=Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1 ZINC000030295528 556364882 /nfs/dbraw/zinc/36/48/82/556364882.db2.gz ABULEJQDNWNTAA-QQXSKIMKSA-N 0 0 459.941 4.704 40 30 JJEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C ZINC000032122966 556426215 /nfs/dbraw/zinc/42/62/15/556426215.db2.gz UJDIJMUMWSYJDG-UHFFFAOYSA-N 0 0 479.583 4.811 40 30 JJEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506531 556439979 /nfs/dbraw/zinc/43/99/79/556439979.db2.gz UEBOTILPRAOJPI-OBQGFTMPSA-N 0 0 488.475 4.516 40 30 JJEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032634396 556455644 /nfs/dbraw/zinc/45/56/44/556455644.db2.gz XFAUWRPWFKJLQR-XUDGMRMMSA-N 0 0 492.622 4.713 40 30 JJEBRN CC1=CC(=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@]12OC3(C)C ZINC000225395787 560043776 /nfs/dbraw/zinc/04/37/76/560043776.db2.gz RMIVOYJOVNKIJQ-MRZUMUBOSA-N 0 0 464.514 4.524 40 30 biogenic,in-vitro JJEBRN Fc1ccccc1COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000059418331 569603204 /nfs/dbraw/zinc/60/32/04/569603204.db2.gz WLZJFKFWOZXVGR-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12 ZINC000059727920 569607583 /nfs/dbraw/zinc/60/75/83/569607583.db2.gz KXQPGQJMEQRZSP-ZRGSRPPYSA-N 0 0 453.531 4.845 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033491522 569626962 /nfs/dbraw/zinc/62/69/62/569626962.db2.gz YSUZYMWGBFNWEW-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccccc1C ZINC000033572474 569628135 /nfs/dbraw/zinc/62/81/35/569628135.db2.gz YKCJJTWIRJRXEO-UHFFFAOYSA-N 0 0 450.564 4.737 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000033595171 569628428 /nfs/dbraw/zinc/62/84/28/569628428.db2.gz LMMZHABUIDSZKA-UHFFFAOYSA-N 0 0 462.934 4.575 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OCc2cccc(C)c2)cc1Br ZINC000033617679 569628882 /nfs/dbraw/zinc/62/88/82/569628882.db2.gz RBJPUYIKAGTHCO-FSJBWODESA-N 0 0 450.402 4.553 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(N)=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033627971 569629128 /nfs/dbraw/zinc/62/91/28/569629128.db2.gz FFZWTJGAJGYKSO-YPRVEJFFSA-N 0 0 457.555 4.976 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cc2cccc(OC)c2o1 ZINC000033654247 569629801 /nfs/dbraw/zinc/62/98/01/569629801.db2.gz GMOJPGSGQVWXGA-UHFFFAOYSA-N 0 0 479.518 4.833 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033715369 569631598 /nfs/dbraw/zinc/63/15/98/569631598.db2.gz POKIMXGUOQWBCR-SFHVURJKSA-N 0 0 481.597 4.750 40 30 JJEBRN COc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000033780325 569634631 /nfs/dbraw/zinc/63/46/31/569634631.db2.gz JWSPZYQMZIIIMY-UHFFFAOYSA-N 0 0 473.525 4.841 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000033850859 569636332 /nfs/dbraw/zinc/63/63/32/569636332.db2.gz YVDTUGLMSVBFDS-MXAYSNPKSA-N 0 0 493.476 4.592 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034910413 569671494 /nfs/dbraw/zinc/67/14/94/569671494.db2.gz BTVCTRDLTMGHFH-IBGZPJMESA-N 0 0 477.634 4.865 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(O)c2)cc1OC ZINC000035147199 569675747 /nfs/dbraw/zinc/67/57/47/569675747.db2.gz OLJBWIBCVQGCOM-RUZDIDTESA-N 0 0 473.525 4.539 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000035147155 569675753 /nfs/dbraw/zinc/67/57/53/569675753.db2.gz ARDJDTQGYZPWTG-VWLOTQADSA-N 0 0 473.525 4.539 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)cc1OC ZINC000035147203 569675848 /nfs/dbraw/zinc/67/58/48/569675848.db2.gz JKKKWFVZVDEPIO-HSZRJFAPSA-N 0 0 463.555 4.895 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc(O)c2)cc1OC ZINC000035147305 569675880 /nfs/dbraw/zinc/67/58/80/569675880.db2.gz SFNBMWDGPAYZQB-RVSJASMMSA-N 0 0 485.536 4.630 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1OC ZINC000035147208 569675891 /nfs/dbraw/zinc/67/58/91/569675891.db2.gz FJSSKWKSUSWGJI-AXSXGGAZSA-N 0 0 469.537 4.924 40 30 JJEBRN COc1ccc(-c2nnc(S/C(=N/Nc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3)n2C)cc1 ZINC000035340410 569681289 /nfs/dbraw/zinc/68/12/89/569681289.db2.gz YRTVJPPYRLIVRA-SLEBQGDGSA-N 0 0 488.529 4.800 40 30 JJEBRN COc1cc(C(=O)OCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000068591981 569691365 /nfs/dbraw/zinc/69/13/65/569691365.db2.gz GSXBZRHRPGKPIK-SDNWHVSQSA-N 0 0 462.498 4.844 40 30 JJEBRN CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2s1 ZINC000072228736 569700487 /nfs/dbraw/zinc/70/04/87/569700487.db2.gz OIOZQLBIEGKKGF-ZMFRSBBQSA-N 0 0 456.568 5.389 40 30 JJEBRN CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@@H](C)[C@@H](O)[C@@H]2O)cc1F ZINC000073417505 569704542 /nfs/dbraw/zinc/70/45/42/569704542.db2.gz CYDFAUMGIFQYHF-AYEXWZOKSA-N 0 0 469.642 4.915 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(N)=O ZINC000096602016 569742502 /nfs/dbraw/zinc/74/25/02/569742502.db2.gz AQMDQZAVQTWQQR-OUGGDVFGSA-N 0 0 483.565 4.635 40 30 JJEBRN CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097942942 569746084 /nfs/dbraw/zinc/74/60/84/569746084.db2.gz KAZGKLQPRYZEPM-AWNIVKPZSA-N 0 0 486.362 4.946 40 30 JJEBRN CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1N1CCCCC1 ZINC000100257726 569756395 /nfs/dbraw/zinc/75/63/95/569756395.db2.gz ZADPVACRBAFASC-LGUFXXKBSA-N 0 0 499.637 4.576 40 30 JJEBRN COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1OC ZINC000100305796 569757197 /nfs/dbraw/zinc/75/71/97/569757197.db2.gz SJDPBMLWWOELRN-LGUFXXKBSA-N 0 0 471.623 4.619 40 30 JJEBRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100865837 569772794 /nfs/dbraw/zinc/77/27/94/569772794.db2.gz GRHRDDLVMYFUJB-HJOGWXRNSA-N 0 0 485.565 4.558 40 30 JJEBRN CC(C)C(=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000036612586 569777812 /nfs/dbraw/zinc/77/78/12/569777812.db2.gz JNVZFRDXVMTAEP-UHFFFAOYSA-N 0 0 461.539 4.642 40 30 JJEBRN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1 ZINC000036627948 569778913 /nfs/dbraw/zinc/77/89/13/569778913.db2.gz HJBBYISDTUXYEZ-QGZVFWFLSA-N 0 0 466.563 4.776 40 30 JJEBRN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000036628619 569779153 /nfs/dbraw/zinc/77/91/53/569779153.db2.gz HAJHVNCPDHFLSX-RMKNXTFCSA-N 0 0 483.355 4.751 40 30 JJEBRN CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000101462150 569798500 /nfs/dbraw/zinc/79/85/00/569798500.db2.gz NNTHBQXGRSDDRA-GOSISDBHSA-N 0 0 451.615 4.662 40 30 JJEBRN CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101631592 569802178 /nfs/dbraw/zinc/80/21/78/569802178.db2.gz BXRKAULGMYMKRX-WZDJMGEGSA-N 0 0 462.619 4.747 40 30 JJEBRN O=C(/C=C/c1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 ZINC000102944974 569829701 /nfs/dbraw/zinc/82/97/01/569829701.db2.gz WDFJQWTURCUMDI-OPAYKXJHSA-N 0 0 465.294 4.734 40 30 JJEBRN Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000102949672 569829827 /nfs/dbraw/zinc/82/98/27/569829827.db2.gz FNMFFYWUGYXYMZ-ROTLSHHCSA-N 0 0 450.635 4.753 40 30 JJEBRN C/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1cc(Br)c(O)c(OC)c1 ZINC000102960257 569830075 /nfs/dbraw/zinc/83/00/75/569830075.db2.gz UVVLIWUAELJFLK-VJMGWPPVSA-N 0 0 497.212 4.869 40 30 JJEBRN C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000041078532 569836251 /nfs/dbraw/zinc/83/62/51/569836251.db2.gz RPGLBBLNRMXVOB-IQVAWJCQSA-N 0 0 473.529 4.640 40 30 JJEBRN C[C@H]1C(=O)OCC2=C3C[C@H](CC[C@]3(C)C=CC2=O)[C@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O ZINC000104233500 569843823 /nfs/dbraw/zinc/84/38/23/569843823.db2.gz ILKXBUFXPNPCHO-BQOCHOMOSA-N 0 0 492.612 4.842 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000106681925 569854544 /nfs/dbraw/zinc/85/45/44/569854544.db2.gz GZPKKEKBEVQVBU-PDGQHHTCSA-N 0 0 458.333 4.706 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC#N ZINC000106740244 569855363 /nfs/dbraw/zinc/85/53/63/569855363.db2.gz XNXQGEGLMRQZQC-ZBKNUEDVSA-N 0 0 472.906 4.606 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107752575 569857307 /nfs/dbraw/zinc/85/73/07/569857307.db2.gz LGQQCXGOLQFPNH-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000107786402 569857417 /nfs/dbraw/zinc/85/74/17/569857417.db2.gz LEEQBKPFXVIVJI-UHFFFAOYSA-N 0 0 465.491 4.525 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000107848796 569857642 /nfs/dbraw/zinc/85/76/42/569857642.db2.gz QHKDKGMRSDXZTJ-UHFFFAOYSA-N 0 0 473.942 4.644 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000107907299 569857872 /nfs/dbraw/zinc/85/78/72/569857872.db2.gz KHAXMJVUHDIHCM-QHCPKHFHSA-N 0 0 493.633 4.639 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000107954027 569858044 /nfs/dbraw/zinc/85/80/44/569858044.db2.gz KINUSJWUKOGYMB-UHFFFAOYSA-N 0 0 478.361 4.901 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(OCC)c1OC ZINC000108085343 569858603 /nfs/dbraw/zinc/85/86/03/569858603.db2.gz YOVVHVMUXVLEOT-RGVLZGJSSA-N 0 0 488.512 4.776 40 30 JJEBRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000137612650 569865049 /nfs/dbraw/zinc/86/50/49/569865049.db2.gz GRHRDDLVMYFUJB-KMDXXIMOSA-N 0 0 485.565 4.558 40 30 JJEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000197603774 569873744 /nfs/dbraw/zinc/87/37/44/569873744.db2.gz QFIVKSFBWIFKKK-IWIPYMOSSA-N 0 0 472.541 4.912 40 30 JJEBRN Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1C ZINC000216030327 569877843 /nfs/dbraw/zinc/87/78/43/569877843.db2.gz GPCYZFDGSZGXKE-UHFFFAOYSA-N 0 0 454.577 4.808 40 30 JJEBRN CC(C)(C)OC(=O)NCCCC[C@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000218324841 569883203 /nfs/dbraw/zinc/88/32/03/569883203.db2.gz APPXMECEIFEZAO-GOSISDBHSA-N 0 0 452.551 4.788 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223284278 569906105 /nfs/dbraw/zinc/90/61/05/569906105.db2.gz ZIHVVXOZGPWUBG-SANMLTNESA-N 0 0 477.004 4.833 40 30 JJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000223456928 569911981 /nfs/dbraw/zinc/91/19/81/569911981.db2.gz XAGQLHFYJZVXEA-VWLOTQADSA-N 0 0 466.940 4.930 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(Cl)cc2)S1(=O)=O ZINC000224571264 569949016 /nfs/dbraw/zinc/94/90/16/569949016.db2.gz PRNJMKNTVJCZND-UHFFFAOYSA-N 0 0 479.001 4.794 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000408595295 569966059 /nfs/dbraw/zinc/96/60/59/569966059.db2.gz LZGBMAGAPNOQAS-UHFFFAOYSA-N 0 0 474.542 4.656 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408595298 569966084 /nfs/dbraw/zinc/96/60/84/569966084.db2.gz MAPJOQMLMBYXCS-UHFFFAOYSA-N 0 0 468.535 4.633 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 ZINC000224984729 569967289 /nfs/dbraw/zinc/96/72/89/569967289.db2.gz SZAKOVPYLURBIL-FQEVSTJZSA-N 0 0 468.629 4.843 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408619315 569977211 /nfs/dbraw/zinc/97/72/11/569977211.db2.gz LQJVXYHZAPZQGR-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408629712 569981732 /nfs/dbraw/zinc/98/17/32/569981732.db2.gz GSOHLHQLCRWTER-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1 ZINC000408682426 570012858 /nfs/dbraw/zinc/01/28/58/570012858.db2.gz YOZJTYZCHZQXOP-UHFFFAOYSA-N 0 0 452.532 4.703 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(C=NNc3nc4ccccc4n3CC)c2C)cc1[N+](=O)[O-] ZINC000408692785 570015683 /nfs/dbraw/zinc/01/56/83/570015683.db2.gz VIAOINURIYGYBJ-CVKSISIWSA-N 0 0 474.521 4.995 40 30 JJEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702619 570022579 /nfs/dbraw/zinc/02/25/79/570022579.db2.gz LVPNVPNZTMRFFT-NRFANRHFSA-N 0 0 471.937 4.520 40 30 JJEBRN CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702733 570022757 /nfs/dbraw/zinc/02/27/57/570022757.db2.gz PTVORPUTBVPFNO-QFIPXVFZSA-N 0 0 452.507 4.551 40 30 JJEBRN N#CC1(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000225844207 570024396 /nfs/dbraw/zinc/02/43/96/570024396.db2.gz MEMPWKAOHSXZPK-UHFFFAOYSA-N 0 0 477.973 4.899 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N(c2ccccc2)C1=S ZINC000408729395 570028718 /nfs/dbraw/zinc/02/87/18/570028718.db2.gz DZOGCLVAUIZMCE-HKOYGPOVSA-N 0 0 454.551 4.995 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N(c2ccccc2)C1=S ZINC000408731263 570029107 /nfs/dbraw/zinc/02/91/07/570029107.db2.gz ZTQMFZYCKUBACS-HMMYKYKNSA-N 0 0 459.483 4.585 40 30 JJEBRN O=c1nc(NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n(-c2ccccc2)c2ccccc12 ZINC000408731309 570029155 /nfs/dbraw/zinc/02/91/55/570029155.db2.gz JPQHNXUAADVMSU-WGOQTCKBSA-N 0 0 451.442 4.834 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3OC)OC2)cc1C(F)(F)F ZINC000225954617 570029601 /nfs/dbraw/zinc/02/96/01/570029601.db2.gz IDUTYDFDQPEMIB-UHFFFAOYSA-N 0 0 451.441 4.969 40 30 JJEBRN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Br ZINC000408733011 570029637 /nfs/dbraw/zinc/02/96/37/570029637.db2.gz CURFOPDSZJHPLL-QQNJPBSNSA-N 0 0 472.338 4.507 40 30 JJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408738531 570031211 /nfs/dbraw/zinc/03/12/11/570031211.db2.gz LOTAIUWKGFMTSY-CIAFOILYSA-N 0 0 453.367 4.658 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000226001236 570031861 /nfs/dbraw/zinc/03/18/61/570031861.db2.gz CXTIFKUWJGNKJR-UHFFFAOYSA-N 0 0 467.978 4.544 40 30 JJEBRN N#CC1(c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000226018655 570033075 /nfs/dbraw/zinc/03/30/75/570033075.db2.gz DACUQSQVOZORQR-UHFFFAOYSA-N 0 0 497.979 4.864 40 30 JJEBRN O=C1NC(=Nc2ccccc2Br)S/C1=C/c1cc(Br)ccc1O ZINC000408748404 570033202 /nfs/dbraw/zinc/03/32/02/570033202.db2.gz DAFFIARFVDAATN-RIYZIHGNSA-N 0 0 454.143 4.809 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3cccc(F)c3)c(I)c2)nc1 ZINC000408749145 570033494 /nfs/dbraw/zinc/03/34/94/570033494.db2.gz DTOCDDPHPVPBIW-RMORIDSASA-N 0 0 492.248 4.759 40 30 JJEBRN Cc1cccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2I)c1 ZINC000408750097 570033814 /nfs/dbraw/zinc/03/38/14/570033814.db2.gz KKTXMTBZMLEDKE-KSEXSDGBSA-N 0 0 488.285 4.928 40 30 JJEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(Br)c1 ZINC000408753391 570034836 /nfs/dbraw/zinc/03/48/36/570034836.db2.gz PBUMFAUXDNSIJK-NTEUORMPSA-N 0 0 485.144 4.945 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000226064125 570035196 /nfs/dbraw/zinc/03/51/96/570035196.db2.gz SMFRSFPXAZTDGD-UHFFFAOYSA-N 0 0 488.396 4.889 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(OC)c3OC)S2)cc1 ZINC000408754780 570035218 /nfs/dbraw/zinc/03/52/18/570035218.db2.gz RRHGEUGCSZKVNO-YVLHZVERSA-N 0 0 494.354 4.762 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)S2)cc1 ZINC000408758481 570036215 /nfs/dbraw/zinc/03/62/15/570036215.db2.gz KSRUVESYTADTMR-BKUYFWCQSA-N 0 0 495.538 4.563 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)S2)cc1 ZINC000408758295 570036217 /nfs/dbraw/zinc/03/62/17/570036217.db2.gz ILQGQDYZMCCLBC-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN COc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 ZINC000226327404 570037552 /nfs/dbraw/zinc/03/75/52/570037552.db2.gz CTXBQDIEHKHORO-GXHLCREISA-N 0 0 452.075 4.994 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000408765114 570037785 /nfs/dbraw/zinc/03/77/85/570037785.db2.gz WMBLCTMBGQCSQP-STZFKDTASA-N 0 0 495.538 4.563 40 30 JJEBRN O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(O)c(Br)c1 ZINC000408766895 570038073 /nfs/dbraw/zinc/03/80/73/570038073.db2.gz WOEIAOQDMCTOMM-ZSOIEALJSA-N 0 0 454.143 4.809 40 30 JJEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O ZINC000408765547 570037913 /nfs/dbraw/zinc/03/79/13/570037913.db2.gz MBDNAWFMDLFFJU-IUXPMGMMSA-N 0 0 492.351 4.883 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)S2)cc1 ZINC000408766237 570037963 /nfs/dbraw/zinc/03/79/63/570037963.db2.gz STDAXUNLMAZENU-PDGQHHTCSA-N 0 0 489.338 4.648 40 30 JJEBRN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 ZINC000408784791 570042762 /nfs/dbraw/zinc/04/27/62/570042762.db2.gz XKWYWAXLXJJBLQ-RZXXJPOTSA-N 0 0 474.380 4.522 40 30 JJEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cc(Cl)cc(Cl)c3)o2)cc1 ZINC000408786159 570043077 /nfs/dbraw/zinc/04/30/77/570043077.db2.gz FWBLSKIAYCTOPT-RPPGKUMJSA-N 0 0 488.327 4.769 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC ZINC000408788389 570043593 /nfs/dbraw/zinc/04/35/93/570043593.db2.gz FERUBXQKPDGPHU-ZQMPRBCBSA-N 0 0 482.602 4.528 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000408792074 570044086 /nfs/dbraw/zinc/04/40/86/570044086.db2.gz HJPYLFJJRCWDPB-QHCPKHFHSA-N 0 0 469.497 4.744 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(N(C)C)cc2)c1C ZINC000408793398 570044207 /nfs/dbraw/zinc/04/42/07/570044207.db2.gz DYRPMSDKUHMZOI-RUZDIDTESA-N 0 0 467.569 4.902 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(N(C)C)cc2)c1C ZINC000408793404 570044238 /nfs/dbraw/zinc/04/42/38/570044238.db2.gz DYRPMSDKUHMZOI-VWLOTQADSA-N 0 0 467.569 4.902 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC#N)c(Cl)c1 ZINC000408795100 570044350 /nfs/dbraw/zinc/04/43/50/570044350.db2.gz KZACCBXGIUIPPH-GOSISDBHSA-N 0 0 455.297 4.637 40 30 JJEBRN CCOc1cc(Cl)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000408797387 570044643 /nfs/dbraw/zinc/04/46/43/570044643.db2.gz RNVVRYPFQBXLJM-NRFANRHFSA-N 0 0 453.922 4.879 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc1OCC ZINC000408814590 570050089 /nfs/dbraw/zinc/05/00/89/570050089.db2.gz PSRMTTNKSHGKIN-PDGQHHTCSA-N 0 0 457.895 4.551 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC#N ZINC000408820435 570051715 /nfs/dbraw/zinc/05/17/15/570051715.db2.gz XROSYGPZPDEWIH-ATVHPVEESA-N 0 0 459.321 4.991 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)c(C)c([N+](=O)[O-])c2)NC1=O ZINC000408819800 570051637 /nfs/dbraw/zinc/05/16/37/570051637.db2.gz UADZEVFMRKUKEI-GRSHGNNSSA-N 0 0 486.347 4.878 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O ZINC000408842863 570053909 /nfs/dbraw/zinc/05/39/09/570053909.db2.gz CLWLHFXMDFYHOF-MMKYHUGXSA-N 0 0 479.602 4.742 40 30 JJEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242688643 570054062 /nfs/dbraw/zinc/05/40/62/570054062.db2.gz VVVGAGBWHPFGKC-GUDVDZBRSA-N 0 0 454.773 4.589 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OCC)c(OC)cc1Cl ZINC000408845244 570054299 /nfs/dbraw/zinc/05/42/99/570054299.db2.gz VJVKESYTVOKCJL-NRFANRHFSA-N 0 0 453.922 4.879 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000408847097 570054771 /nfs/dbraw/zinc/05/47/71/570054771.db2.gz PEGJTDKVQGSCLE-RSXNERHXSA-N 0 0 461.381 4.959 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S1 ZINC000408851206 570055460 /nfs/dbraw/zinc/05/54/60/570055460.db2.gz ACRPXHBVSJXMGI-NVMNQCDNSA-N 0 0 463.353 4.675 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1 ZINC000408850936 570055479 /nfs/dbraw/zinc/05/54/79/570055479.db2.gz GREHQFANFXENSW-HUIWRNEVSA-N 0 0 461.381 4.959 40 30 JJEBRN CC1N=NC(=S)N1N=Cc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000408852409 570055843 /nfs/dbraw/zinc/05/58/43/570055843.db2.gz KLLHRWKDLQIRPY-AWQFTUOYSA-N 0 0 482.201 4.861 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC ZINC000408869230 570058972 /nfs/dbraw/zinc/05/89/72/570058972.db2.gz PWFMCTKVWWCJBH-MOSHPQCFSA-N 0 0 456.951 4.959 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1 ZINC000408870427 570059319 /nfs/dbraw/zinc/05/93/19/570059319.db2.gz DLNDYWMHUPOKMQ-ODLFYWEKSA-N 0 0 492.475 4.954 40 30 JJEBRN C#CCOc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)cc1OC ZINC000408884763 570063973 /nfs/dbraw/zinc/06/39/73/570063973.db2.gz ZPKMXOVFZYRNFK-YVLHZVERSA-N 0 0 461.312 4.500 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408885674 570064340 /nfs/dbraw/zinc/06/43/40/570064340.db2.gz DROSESOJPVXOQW-WYMPLXKRSA-N 0 0 490.925 4.564 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408889184 570065183 /nfs/dbraw/zinc/06/51/83/570065183.db2.gz AORRQRKEBLRBAN-ZMOGYAJESA-N 0 0 465.358 4.893 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1OC ZINC000408893552 570066415 /nfs/dbraw/zinc/06/64/15/570066415.db2.gz CEOBBVHUEXZWRM-UHFFFAOYSA-N 0 0 459.970 4.807 40 30 JJEBRN C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000408893532 570066459 /nfs/dbraw/zinc/06/64/59/570066459.db2.gz CDCCJDLDEVBORT-UHFFFAOYSA-N 0 0 458.352 4.724 40 30 JJEBRN CCOc1c(Br)cc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408895223 570066857 /nfs/dbraw/zinc/06/68/57/570066857.db2.gz UHTRSTVCQLMEFN-QGMBQPNBSA-N 0 0 488.092 4.873 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)NC1=S ZINC000408902090 570069091 /nfs/dbraw/zinc/06/90/91/570069091.db2.gz FVCFXVDTMVOQMT-LICLKQGHSA-N 0 0 491.396 4.784 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)c(OCC)c2)C(=O)NC1=S ZINC000408901994 570069147 /nfs/dbraw/zinc/06/91/47/570069147.db2.gz DIRQXSLXOMXSRM-PXLXIMEGSA-N 0 0 472.566 4.630 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000408902693 570069407 /nfs/dbraw/zinc/06/94/07/570069407.db2.gz PZPGTTCHWBSVOK-PXLXIMEGSA-N 0 0 476.598 4.514 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)NC1=S ZINC000408903603 570070019 /nfs/dbraw/zinc/07/00/19/570070019.db2.gz UENFVAZWXHHFAX-RIYZIHGNSA-N 0 0 465.333 4.524 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408911377 570072962 /nfs/dbraw/zinc/07/29/62/570072962.db2.gz NCAZKIQEQGCSGU-ROTLSHHCSA-N 0 0 469.885 4.505 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(N)=O ZINC000408912543 570073485 /nfs/dbraw/zinc/07/34/85/570073485.db2.gz NPKHCLZFKPFYFI-KIZKDISCSA-N 0 0 479.602 4.804 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc2ccccc2c1 ZINC000408912505 570073512 /nfs/dbraw/zinc/07/35/12/570073512.db2.gz HQYWIMKDNNAEHL-HZHRSRAPSA-N 0 0 486.593 4.803 40 30 JJEBRN CCc1ccccc1/N=C1\S/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N1C ZINC000408913245 570074036 /nfs/dbraw/zinc/07/40/36/570074036.db2.gz PPDSQXYAPAYCDN-SLHJDRLVSA-N 0 0 494.354 4.802 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cc1 ZINC000408924657 570078147 /nfs/dbraw/zinc/07/81/47/570078147.db2.gz NLGGALQYAIUDLA-OEAKJJBVSA-N 0 0 459.365 4.649 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2c(OS(=O)(=O)c3ccc(C)cc3)ccc3ccccc32)cc1 ZINC000408926679 570078639 /nfs/dbraw/zinc/07/86/39/570078639.db2.gz XJZQNVCVEPWMAB-YZSQISJMSA-N 0 0 494.594 4.537 40 30 JJEBRN C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408928582 570079171 /nfs/dbraw/zinc/07/91/71/570079171.db2.gz CKXDQGMYGOLNJB-JEBQXDLDSA-N 0 0 467.547 4.833 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cc(Br)cs2)S/C1=N\c1ccc(OC)cc1 ZINC000408931510 570080126 /nfs/dbraw/zinc/08/01/26/570080126.db2.gz MOVUPADMZYENOM-XXUJCTABSA-N 0 0 453.383 4.770 40 30 JJEBRN COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408931544 570080179 /nfs/dbraw/zinc/08/01/79/570080179.db2.gz NABULVFHJHLFCO-MTDXEUNCSA-N 0 0 459.546 4.608 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)cc1 ZINC000408944798 570083318 /nfs/dbraw/zinc/08/33/18/570083318.db2.gz VGQLRNRNTQNZBI-UUYOSTAYSA-N 0 0 490.881 4.679 40 30 JJEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1Cl ZINC000408952962 570084334 /nfs/dbraw/zinc/08/43/34/570084334.db2.gz NLHHZYQVEZJJSM-UBKPWBPPSA-N 0 0 468.472 4.837 40 30 JJEBRN CN(C)c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000408953054 570084444 /nfs/dbraw/zinc/08/44/44/570084444.db2.gz LJUCIVRQCSGJFN-GOSISDBHSA-N 0 0 477.380 4.524 40 30 JJEBRN Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1C ZINC000408958440 570085102 /nfs/dbraw/zinc/08/51/02/570085102.db2.gz YVEIYUZFVLLKRY-LJQANCHMSA-N 0 0 492.391 4.840 40 30 JJEBRN COC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cc1 ZINC000408959563 570085302 /nfs/dbraw/zinc/08/53/02/570085302.db2.gz BAFPKKTWBIZPNS-JUQJSGDGSA-N 0 0 460.559 4.564 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000408959823 570085356 /nfs/dbraw/zinc/08/53/56/570085356.db2.gz GJMYVLDMFNZLGZ-VDJURDQESA-N 0 0 462.619 4.747 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000408963597 570086800 /nfs/dbraw/zinc/08/68/00/570086800.db2.gz CONIEYISADNFDQ-HZHRSRAPSA-N 0 0 473.554 4.913 40 30 JJEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c1C ZINC000408964782 570087108 /nfs/dbraw/zinc/08/71/08/570087108.db2.gz SDGVZHCGTSKCDG-SXGWCWSVSA-N 0 0 450.301 4.505 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)S2)cc1 ZINC000408967387 570087982 /nfs/dbraw/zinc/08/79/82/570087982.db2.gz VKCVPQXZDWMYSP-HYARGMPZSA-N 0 0 477.517 4.743 40 30 JJEBRN O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(I)c1O ZINC000408967572 570087993 /nfs/dbraw/zinc/08/79/93/570087993.db2.gz VVLPZKXHNAKZLH-AWNIVKPZSA-N 0 0 474.682 4.681 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408975994 570089790 /nfs/dbraw/zinc/08/97/90/570089790.db2.gz OJGBMXKQYQCQJM-VMVWHQOCSA-N 0 0 474.494 4.961 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1 ZINC000408992183 570094309 /nfs/dbraw/zinc/09/43/09/570094309.db2.gz QSXYRHBSAPDUKR-AQTBWJFISA-N 0 0 460.544 4.607 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(C)C ZINC000408991931 570094341 /nfs/dbraw/zinc/09/43/41/570094341.db2.gz RMWMEEPOIBGFSZ-NHDPSOOVSA-N 0 0 471.535 4.929 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O ZINC000408995840 570095347 /nfs/dbraw/zinc/09/53/47/570095347.db2.gz FEVJXIGQCWLZTJ-JLPGSUDCSA-N 0 0 486.499 4.720 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1Br ZINC000409007103 570098359 /nfs/dbraw/zinc/09/83/59/570098359.db2.gz NRJOOSQASOHVEN-WQLSENKSSA-N 0 0 463.216 4.998 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC ZINC000409008441 570098731 /nfs/dbraw/zinc/09/87/31/570098731.db2.gz YOFCJZFVVUKROH-RGEXLXHISA-N 0 0 472.360 4.749 40 30 JJEBRN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409016663 570101321 /nfs/dbraw/zinc/10/13/21/570101321.db2.gz VICVOWHRBLUOJR-QLPFJNHISA-N 0 0 480.542 4.524 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O ZINC000409053990 570111013 /nfs/dbraw/zinc/11/10/13/570111013.db2.gz PLSJEIOFPAYGJN-UYRXBGFRSA-N 0 0 487.961 4.609 40 30 JJEBRN CCOc1cc(C=NN2C(=S)N=NC2c2ccccc2)ccc1OCc1ccccc1C#N ZINC000409056346 570111983 /nfs/dbraw/zinc/11/19/83/570111983.db2.gz DBFMXABWHBWVNY-JVWAILMASA-N 0 0 455.543 4.965 40 30 JJEBRN Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409056924 570112205 /nfs/dbraw/zinc/11/22/05/570112205.db2.gz NODYHGOAOXYASP-GBAVLOOJSA-N 0 0 471.354 4.984 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C\c1cccc(Oc2nc(Cl)ncc2F)c1)CCCC3 ZINC000409063209 570115330 /nfs/dbraw/zinc/11/53/30/570115330.db2.gz IQOBHDIWSGECMC-WMDMUMDLSA-N 0 0 455.902 4.594 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409068794 570117453 /nfs/dbraw/zinc/11/74/53/570117453.db2.gz VXXVOLRNTGBSCJ-DEDYPNTBSA-N 0 0 454.504 4.967 40 30 JJEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000409072105 570118664 /nfs/dbraw/zinc/11/86/64/570118664.db2.gz BFVVYSUTNYBKNG-UHFFFAOYSA-N 0 0 489.362 4.885 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S1 ZINC000409080544 570121479 /nfs/dbraw/zinc/12/14/79/570121479.db2.gz ILBUJZJACXDLDF-QNGOZBTKSA-N 0 0 465.571 4.922 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O ZINC000409084772 570122711 /nfs/dbraw/zinc/12/27/11/570122711.db2.gz QISGLWKBMMRXMH-WJDWOHSUSA-N 0 0 465.449 4.923 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1F ZINC000409093879 570125893 /nfs/dbraw/zinc/12/58/93/570125893.db2.gz BIBSDUKUZWAIGW-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN O=[N+]([O-])c1cccc(COc2ccc(Br)cc2CN=Nc2ncccc2[N+](=O)[O-])c1 ZINC000409094833 570126092 /nfs/dbraw/zinc/12/60/92/570126092.db2.gz ADNFJZSYPKDHLD-SSDVNMTOSA-N 0 0 472.255 4.686 40 30 JJEBRN O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Br)cc1 ZINC000409100173 570128120 /nfs/dbraw/zinc/12/81/20/570128120.db2.gz VGLWFSQPMLTCCW-SSDVNMTOSA-N 0 0 472.255 4.686 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409101130 570128451 /nfs/dbraw/zinc/12/84/51/570128451.db2.gz VRUJCXADURNYHR-FOKLQQMPSA-N 0 0 457.830 4.585 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000409106638 570130441 /nfs/dbraw/zinc/13/04/41/570130441.db2.gz OJHAZFDTZZYARD-LICLKQGHSA-N 0 0 475.726 4.611 40 30 JJEBRN COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000409108806 570131224 /nfs/dbraw/zinc/13/12/24/570131224.db2.gz WEDMBNDMKZPAAZ-SIFMURAYSA-N 0 0 475.570 4.929 40 30 JJEBRN C#CCOc1c(I)cc(/C=C2/c3ccccc3N(CCC)C2=O)cc1OCC ZINC000409113123 570132904 /nfs/dbraw/zinc/13/29/04/570132904.db2.gz GOQFGLWOCXMXTK-AQTBWJFISA-N 0 0 487.337 4.999 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000409119193 570135223 /nfs/dbraw/zinc/13/52/23/570135223.db2.gz RWLGBGNNPDYFGR-KBVGCWLLSA-N 0 0 473.332 4.699 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1cccc(C)c1 ZINC000409124576 570137353 /nfs/dbraw/zinc/13/73/53/570137353.db2.gz BQSWXUKOLRTFGV-UHFFFAOYSA-N 0 0 455.514 4.938 40 30 JJEBRN O=C(Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1)c1ccc2c(c1)OCO2 ZINC000409125331 570137622 /nfs/dbraw/zinc/13/76/22/570137622.db2.gz LULGLEUIWKYRGT-UHFFFAOYSA-N 0 0 489.487 4.894 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O ZINC000409131511 570140354 /nfs/dbraw/zinc/14/03/54/570140354.db2.gz VXKJQELRYXWFPP-GZTJUZNOSA-N 0 0 492.167 4.869 40 30 JJEBRN O=C(Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000409132020 570140501 /nfs/dbraw/zinc/14/05/01/570140501.db2.gz OEOHPRWMHXMDSE-UHFFFAOYSA-N 0 0 480.436 4.666 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O ZINC000409132067 570140630 /nfs/dbraw/zinc/14/06/30/570140630.db2.gz KVNXJJWPPQNPEA-XDHOZWIPSA-N 0 0 471.351 4.814 40 30 JJEBRN CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCc1ccccc1C#N ZINC000409132421 570140713 /nfs/dbraw/zinc/14/07/13/570140713.db2.gz XVZMGBHVDPVSTB-IWIPYMOSSA-N 0 0 483.549 4.936 40 30 JJEBRN CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000409144880 570146342 /nfs/dbraw/zinc/14/63/42/570146342.db2.gz PMGSKFZMABMYFL-JOCHJYFZSA-N 0 0 483.948 4.782 40 30 JJEBRN Cc1ccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)cc1 ZINC000409146955 570147445 /nfs/dbraw/zinc/14/74/45/570147445.db2.gz URDIELLPVSTHQT-UHFFFAOYSA-N 0 0 476.330 4.877 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC ZINC000409158719 570151327 /nfs/dbraw/zinc/15/13/27/570151327.db2.gz YNOOANXXKGREAJ-NDENLUEZSA-N 0 0 497.370 4.968 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000409160783 570152042 /nfs/dbraw/zinc/15/20/42/570152042.db2.gz IYYLSOPNSXGMAZ-IBGZPJMESA-N 0 0 492.366 4.806 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409164756 570152962 /nfs/dbraw/zinc/15/29/62/570152962.db2.gz NKLVPIKBOGYPRB-SRZZPIQSSA-N 0 0 488.481 4.899 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000409167185 570153643 /nfs/dbraw/zinc/15/36/43/570153643.db2.gz HRRDJRZOLHZVMV-XDHOZWIPSA-N 0 0 487.375 4.997 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)sc2C1 ZINC000409175995 570156927 /nfs/dbraw/zinc/15/69/27/570156927.db2.gz WQAZYNREZYGADL-DVQSINOTSA-N 0 0 465.619 4.759 40 30 JJEBRN C=CCOc1cccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SCCCC)n[n+]32)c1 ZINC000261361967 570167406 /nfs/dbraw/zinc/16/74/06/570167406.db2.gz BKZDTYHJGBSZRE-XMMPIXPASA-O 0 0 463.583 4.507 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409208221 570168094 /nfs/dbraw/zinc/16/80/94/570168094.db2.gz ATRSKDLEGSCQFM-GRSHGNNSSA-N 0 0 472.950 4.766 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OC ZINC000409211361 570169945 /nfs/dbraw/zinc/16/99/45/570169945.db2.gz MYHHUBXIFVLJCZ-JSDDMWTDSA-N 0 0 488.391 4.788 40 30 JJEBRN COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccccc1 ZINC000409215923 570172473 /nfs/dbraw/zinc/17/24/73/570172473.db2.gz CEQZDBCSIXGDBR-DXNZBDRBSA-N 0 0 467.591 4.802 40 30 JJEBRN Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1 ZINC000409225597 570175844 /nfs/dbraw/zinc/17/58/44/570175844.db2.gz PYBBWRGPYUAUKV-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)SC1=Nc1ccc(OC)cc1 ZINC000409237184 570180295 /nfs/dbraw/zinc/18/02/95/570180295.db2.gz JWUDRGJXCDODPV-MTTLQMSQSA-N 0 0 462.575 4.748 40 30 JJEBRN CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000409237745 570180472 /nfs/dbraw/zinc/18/04/72/570180472.db2.gz BRHOCTNHXNNBMZ-MFKUBSTISA-N 0 0 454.530 4.848 40 30 JJEBRN N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O ZINC000409241055 570181844 /nfs/dbraw/zinc/18/18/44/570181844.db2.gz NBJZWOPEJFZQDA-FSJBWODESA-N 0 0 487.512 4.951 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC ZINC000409246688 570184422 /nfs/dbraw/zinc/18/44/22/570184422.db2.gz AITKVMCORWJNQT-YBFXNURJSA-N 0 0 471.351 4.814 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000409247313 570184655 /nfs/dbraw/zinc/18/46/55/570184655.db2.gz MMHKIISJYJTMHN-ODJLBJFPSA-N 0 0 498.317 4.768 40 30 JJEBRN C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O ZINC000408526706 570186128 /nfs/dbraw/zinc/18/61/28/570186128.db2.gz BVNLSTKJEYDQNO-JAIQZWGSSA-N 0 0 454.617 4.700 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cccc1OC ZINC000408529610 570187290 /nfs/dbraw/zinc/18/72/90/570187290.db2.gz IPZRBYVPSHITMY-ODLFYWEKSA-N 0 0 488.949 4.597 40 30 JJEBRN Cc1ccc(C)c(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1 ZINC000409271517 570189264 /nfs/dbraw/zinc/18/92/64/570189264.db2.gz LXPQQFSTIILNDT-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC ZINC000409277182 570189984 /nfs/dbraw/zinc/18/99/84/570189984.db2.gz AEKIVKPKWPAFLV-UHFFFAOYSA-N 0 0 464.747 4.800 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OC ZINC000409277423 570190142 /nfs/dbraw/zinc/19/01/42/570190142.db2.gz AWKJMYUJRFCKKA-UHFFFAOYSA-N 0 0 495.171 4.519 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cccc1[N+](=O)[O-] ZINC000409278727 570190493 /nfs/dbraw/zinc/19/04/93/570190493.db2.gz GNZVEYRDIKVFKM-UHFFFAOYSA-N 0 0 494.463 4.621 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1OC ZINC000409280253 570190943 /nfs/dbraw/zinc/19/09/43/570190943.db2.gz BAPMSYYBYRXNOC-UHFFFAOYSA-N 0 0 477.442 4.985 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Br)c1O ZINC000409280419 570191134 /nfs/dbraw/zinc/19/11/34/570191134.db2.gz JEQOQIILCYSAIX-UHFFFAOYSA-N 0 0 495.171 4.641 40 30 JJEBRN CC(=O)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc21 ZINC000409281048 570191150 /nfs/dbraw/zinc/19/11/50/570191150.db2.gz KETASKMPXZJCQY-UHFFFAOYSA-N 0 0 451.324 4.779 40 30 JJEBRN N#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000409281206 570191171 /nfs/dbraw/zinc/19/11/71/570191171.db2.gz NENNCNSMHIQCRP-UHFFFAOYSA-N 0 0 465.425 4.502 40 30 JJEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409283717 570191891 /nfs/dbraw/zinc/19/18/91/570191891.db2.gz SRJZZSFSFBLUNT-UHFFFAOYSA-N 0 0 482.374 4.601 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1OC ZINC000409285382 570192412 /nfs/dbraw/zinc/19/24/12/570192412.db2.gz UBFRQDJMXYIGBS-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 ZINC000409286194 570192619 /nfs/dbraw/zinc/19/26/19/570192619.db2.gz VYVZKOTVKLMVIX-UHFFFAOYSA-N 0 0 493.361 4.544 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409286040 570192659 /nfs/dbraw/zinc/19/26/59/570192659.db2.gz YFQGTRGCNROSJB-QGZVFWFLSA-N 0 0 467.481 4.632 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OC)c1 ZINC000409286971 570192754 /nfs/dbraw/zinc/19/27/54/570192754.db2.gz RQURQVJYXGUCJV-UHFFFAOYSA-N 0 0 489.757 4.558 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)CC ZINC000409287542 570193007 /nfs/dbraw/zinc/19/30/07/570193007.db2.gz WKFLVTWLUWXJFN-OAHLLOKOSA-N 0 0 471.399 4.847 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)CC ZINC000409287541 570193024 /nfs/dbraw/zinc/19/30/24/570193024.db2.gz WKFLVTWLUWXJFN-HNNXBMFYSA-N 0 0 471.399 4.847 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1OC(C)=O ZINC000409288066 570193165 /nfs/dbraw/zinc/19/31/65/570193165.db2.gz CITIMNWJKNUVOY-UHFFFAOYSA-N 0 0 481.430 4.898 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Cl)c1O ZINC000409288513 570193227 /nfs/dbraw/zinc/19/32/27/570193227.db2.gz APORZKDYVYIIBG-UHFFFAOYSA-N 0 0 464.747 4.706 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2 ZINC000409288458 570193288 /nfs/dbraw/zinc/19/32/88/570193288.db2.gz ACORHTHTBRPDCM-UHFFFAOYSA-N 0 0 493.155 4.656 40 30 JJEBRN C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC#N ZINC000409291209 570194027 /nfs/dbraw/zinc/19/40/27/570194027.db2.gz PGKWRVOSSNICFG-UHFFFAOYSA-N 0 0 495.377 4.633 40 30 JJEBRN COc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409291566 570194049 /nfs/dbraw/zinc/19/40/49/570194049.db2.gz QFLUQSXRSVMHPG-UHFFFAOYSA-N 0 0 485.563 4.774 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000409291554 570194107 /nfs/dbraw/zinc/19/41/07/570194107.db2.gz QEJDRYPAIZYBSP-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)C ZINC000409292588 570194316 /nfs/dbraw/zinc/19/43/16/570194316.db2.gz FBSUUODNGUHTRZ-UHFFFAOYSA-N 0 0 487.354 4.937 40 30 JJEBRN CC(=O)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc21 ZINC000409292340 570194327 /nfs/dbraw/zinc/19/43/27/570194327.db2.gz DNHAVUUNZSXDRZ-UHFFFAOYSA-N 0 0 465.351 4.954 40 30 JJEBRN O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)cc1O ZINC000409293516 570194706 /nfs/dbraw/zinc/19/47/06/570194706.db2.gz KOZPAELLQCOCGV-UHFFFAOYSA-N 0 0 476.286 4.866 40 30 JJEBRN CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409293596 570194736 /nfs/dbraw/zinc/19/47/36/570194736.db2.gz ZBGHECAVOLYECR-UHFFFAOYSA-N 0 0 492.532 4.565 40 30 JJEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000409294944 570194907 /nfs/dbraw/zinc/19/49/07/570194907.db2.gz CLCOPDYSVROWAH-UHFFFAOYSA-N 0 0 478.394 4.823 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1O ZINC000409295626 570195202 /nfs/dbraw/zinc/19/52/02/570195202.db2.gz FUUYGTPPTCQBGM-UHFFFAOYSA-N 0 0 450.720 4.532 40 30 JJEBRN COC(=O)[C@H](C)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc21 ZINC000409295817 570195297 /nfs/dbraw/zinc/19/52/97/570195297.db2.gz GELLHTVTQUJNGY-HNNXBMFYSA-N 0 0 495.377 4.853 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C ZINC000409296428 570195430 /nfs/dbraw/zinc/19/54/30/570195430.db2.gz HZBJOHXKLYPXFZ-UHFFFAOYSA-N 0 0 457.347 4.651 40 30 JJEBRN COCCn1c(C)cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c1C ZINC000409296733 570195588 /nfs/dbraw/zinc/19/55/88/570195588.db2.gz REHOVKARSRLQIK-UHFFFAOYSA-N 0 0 470.529 4.765 40 30 JJEBRN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000408553074 570195763 /nfs/dbraw/zinc/19/57/63/570195763.db2.gz WUMATPHFSGWYMN-MFKUBSTISA-N 0 0 497.576 4.949 40 30 JJEBRN COC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c1 ZINC000409298419 570196033 /nfs/dbraw/zinc/19/60/33/570196033.db2.gz NAYNNYNJKRGFJX-KRWDZBQOSA-N 0 0 497.507 4.641 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409299519 570196306 /nfs/dbraw/zinc/19/63/06/570196306.db2.gz SVVBPBMJIHVQMN-UHFFFAOYSA-N 0 0 467.953 4.922 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F ZINC000409300797 570196685 /nfs/dbraw/zinc/19/66/85/570196685.db2.gz ACQIETAMMOGWMJ-UHFFFAOYSA-N 0 0 457.347 4.904 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)ccc1OC(C)=O ZINC000409301376 570196844 /nfs/dbraw/zinc/19/68/44/570196844.db2.gz CFDHLWJACZXVLN-UHFFFAOYSA-N 0 0 481.430 4.898 40 30 JJEBRN COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C ZINC000409301687 570196927 /nfs/dbraw/zinc/19/69/27/570196927.db2.gz DCFFAXUBDQFPJS-UHFFFAOYSA-N 0 0 458.356 4.783 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C ZINC000409302102 570197028 /nfs/dbraw/zinc/19/70/28/570197028.db2.gz HKVFZWIGWGTGNN-UHFFFAOYSA-N 0 0 473.327 4.689 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409301891 570197031 /nfs/dbraw/zinc/19/70/31/570197031.db2.gz BRQIXKCTFVQXJU-UHFFFAOYSA-N 0 0 464.909 4.900 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OC)c1 ZINC000409309715 570198925 /nfs/dbraw/zinc/19/89/25/570198925.db2.gz LNPSCIUYEIJTQC-UHFFFAOYSA-N 0 0 458.356 4.791 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)ccc1OCC#N ZINC000409313223 570199617 /nfs/dbraw/zinc/19/96/17/570199617.db2.gz IEFRTCSHOSBRFE-UHFFFAOYSA-N 0 0 495.377 5.000 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC ZINC000409318178 570200669 /nfs/dbraw/zinc/20/06/69/570200669.db2.gz VAPSWSPIQFXHQR-UHFFFAOYSA-N 0 0 458.356 4.709 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C ZINC000409319513 570200889 /nfs/dbraw/zinc/20/08/89/570200889.db2.gz HMCHKVMRNSSKKY-AWEZNQCLSA-N 0 0 459.388 4.619 40 30 JJEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1[C@H](C)CC ZINC000409321842 570201346 /nfs/dbraw/zinc/20/13/46/570201346.db2.gz JVOOOINLXCBUGQ-MRXNPFEDSA-N 0 0 481.394 4.633 40 30 JJEBRN COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)=C2O)cc(I)c1O ZINC000408564174 570202504 /nfs/dbraw/zinc/20/25/04/570202504.db2.gz VRCAVTWDHFZGDH-FAIWILQLSA-N 0 0 468.209 4.906 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC ZINC000409327436 570202539 /nfs/dbraw/zinc/20/25/39/570202539.db2.gz TYLPEPQFXSUJEI-UHFFFAOYSA-N 0 0 458.356 4.791 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cccc1OC ZINC000409327368 570202555 /nfs/dbraw/zinc/20/25/55/570202555.db2.gz SQNTXSJDKANTCC-AWEZNQCLSA-N 0 0 458.356 4.962 40 30 JJEBRN C#CCOc1c(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc(Br)cc1OC ZINC000409327729 570202582 /nfs/dbraw/zinc/20/25/82/570202582.db2.gz LZGMEMHKVLQDTB-WOJGMQOQSA-N 0 0 490.400 4.884 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC ZINC000408565099 570203025 /nfs/dbraw/zinc/20/30/25/570203025.db2.gz BEHHJOINIOHTKD-JOCHJYFZSA-N 0 0 454.552 4.958 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc1OCC ZINC000409331333 570204317 /nfs/dbraw/zinc/20/43/17/570204317.db2.gz BBAVDVROVQIJGB-BKUYFWCQSA-N 0 0 454.548 4.536 40 30 JJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408591764 570209284 /nfs/dbraw/zinc/20/92/84/570209284.db2.gz KHBHCCAUVSHHSV-DHRITJCHSA-N 0 0 469.881 4.825 40 30 JJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408593077 570209597 /nfs/dbraw/zinc/20/95/97/570209597.db2.gz OUZWGKHXPIDGKF-WSDLNYQXSA-N 0 0 468.378 4.763 40 30 JJEBRN N#Cc1cc(Oc2ccc(I)cc2)c(-n2nnc3ccccc32)cc1C#N ZINC000001443151 194122080 /nfs/dbraw/zinc/12/20/80/194122080.db2.gz BSHTXNKGRUILNC-UHFFFAOYSA-N 0 0 463.238 4.561 40 30 JJEBRN CCOC(=O)c1c(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)sc2c1CCCC2 ZINC000003154867 194232601 /nfs/dbraw/zinc/23/26/01/194232601.db2.gz VDFSOLKBQJJZJP-INIZCTEOSA-N 0 0 499.351 4.937 40 30 JJEBRN C=CCn1c2nnc(SCC(=O)Nc3cccc(Oc4ccccc4)c3)n2c2ccccc2c1=O ZINC000003293978 194269076 /nfs/dbraw/zinc/26/90/76/194269076.db2.gz SDQAXRVAYWIYMS-UHFFFAOYSA-N 0 0 483.553 4.753 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000004787656 194399217 /nfs/dbraw/zinc/39/92/17/194399217.db2.gz OZYPKJLMFYRROA-OTPBECDQSA-N 0 0 471.981 4.829 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000004762890 194396484 /nfs/dbraw/zinc/39/64/84/194396484.db2.gz XFSTXMVKJPURGL-NQZBTDCJSA-N 0 0 491.506 4.804 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 ZINC000004764926 194396986 /nfs/dbraw/zinc/39/69/86/194396986.db2.gz WQEADQAEOHSGQV-BANJIEJESA-N 0 0 457.592 4.627 40 30 JJEBRN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004766271 194397423 /nfs/dbraw/zinc/39/74/23/194397423.db2.gz VVGKVIVMULHCIP-UZCJZYLFSA-N 0 0 483.605 4.820 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000004767181 194397916 /nfs/dbraw/zinc/39/79/16/194397916.db2.gz KDLZEBWBENHNAW-IGUJJWBZSA-N 0 0 481.589 4.573 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl ZINC000004767577 194398087 /nfs/dbraw/zinc/39/80/87/194398087.db2.gz JXGOACCDDLZCBJ-PSIQCNSWSA-N 0 0 475.944 4.578 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 ZINC000004786553 194398593 /nfs/dbraw/zinc/39/85/93/194398593.db2.gz ZKHGGSHMHVVSED-AECOYVPUSA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O ZINC000058882326 195386052 /nfs/dbraw/zinc/38/60/52/195386052.db2.gz OXQNYQMINJOFQU-XGDNCFSYSA-N 0 0 496.563 4.820 40 30 JJEBRN O=[N+]([O-])c1cc(/N=C/c2cc(Br)c(I)o2)ccc1Cl ZINC000059104092 195387776 /nfs/dbraw/zinc/38/77/76/195387776.db2.gz MFZOFHFEHWKFDO-PJQLUOCWSA-N 0 0 455.433 4.959 40 30 JJEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000105793533 195446672 /nfs/dbraw/zinc/44/66/72/195446672.db2.gz MICTWINNLRJFMX-IWIPYMOSSA-N 0 0 499.548 4.681 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000059139976 195393038 /nfs/dbraw/zinc/39/30/38/195393038.db2.gz BCICPOSQNNXPQA-UHFFFAOYSA-N 0 0 485.005 4.645 40 30 JJEBRN Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 ZINC000059247981 195395825 /nfs/dbraw/zinc/39/58/25/195395825.db2.gz BSLBYXBGNNKBIR-YBEGLDIGSA-N 0 0 482.787 4.732 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC ZINC000106722109 195460487 /nfs/dbraw/zinc/46/04/87/195460487.db2.gz PUXFLXNYTDCKGH-UNOMPAQXSA-N 0 0 458.333 4.706 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000409232953 195511193 /nfs/dbraw/zinc/51/11/93/195511193.db2.gz CNJDIPGEBZDTCI-YDZHTSKRSA-N 0 0 453.498 4.547 40 30 JJEBRN c1c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1CCOc1ccccc1 ZINC000102638489 130228542 /nfs/dbraw/zinc/22/85/42/130228542.db2.gz HFVGRUARPXHZOA-BRPDVVIDSA-N 0 0 496.619 4.552 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000016755138 518827074 /nfs/dbraw/zinc/82/70/74/518827074.db2.gz WBPWGAARHXNXOU-HIZKOGFASA-N 0 0 492.644 4.783 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000026456779 519046376 /nfs/dbraw/zinc/04/63/76/519046376.db2.gz LJZOVXJXSYOFEA-QMTYFTJSSA-N 0 0 473.573 4.816 40 30 JJEBRN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000014395464 519183149 /nfs/dbraw/zinc/18/31/49/519183149.db2.gz WCFZPBBQUFGTAV-UHFFFAOYSA-N 0 0 473.396 4.845 40 30 JJEBRN CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S1)c1ccccc1 ZINC000009059189 519887094 /nfs/dbraw/zinc/88/70/94/519887094.db2.gz XCYIHKPUVOBMFH-WZVOASFVSA-N 0 0 452.580 4.596 40 30 JJEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506532 519905383 /nfs/dbraw/zinc/90/53/83/519905383.db2.gz UEBOTILPRAOJPI-CWEVOKTGSA-N 0 0 488.475 4.516 40 30 JJEBRN CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004788753 520431796 /nfs/dbraw/zinc/43/17/96/520431796.db2.gz SAZLSIQUBWVOIE-LZGLPUDESA-N 0 0 481.589 4.574 40 30 JJEBRN CC1=NN(c2cc(Cl)ccc2[N+](=O)[O-])C(=O)C1C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000016249430 520890015 /nfs/dbraw/zinc/89/00/15/520890015.db2.gz ZSFUMQZBZCKKCW-MHWRWJLKSA-N 0 0 486.875 4.741 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 ZINC000009312612 521176130 /nfs/dbraw/zinc/17/61/30/521176130.db2.gz HCYYIRCJIHTTLP-RNLGNXJRSA-N 0 0 473.529 4.651 40 30 JJEBRN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/C(=O)Oc1ccc(Br)cc1)CCC2 ZINC000009943159 521419505 /nfs/dbraw/zinc/41/95/05/521419505.db2.gz DCLDKGSZXYPVFI-HZHRSRAPSA-N 0 0 479.352 4.970 40 30 JJEBRN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C2CC2)cc1 ZINC000015306358 521463481 /nfs/dbraw/zinc/46/34/81/521463481.db2.gz DDOVOXDVIYJQCG-YXKKDJNZSA-N 0 0 471.966 4.639 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(F)cc1 ZINC000033579385 522007904 /nfs/dbraw/zinc/00/79/04/522007904.db2.gz DQNDIMRZMZFICV-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013143779 522739520 /nfs/dbraw/zinc/73/95/20/522739520.db2.gz CPVQHCRYMVLZRE-OJXDBOMFSA-N 0 0 493.976 4.693 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000014943500 523943492 /nfs/dbraw/zinc/94/34/92/523943492.db2.gz BIVNNKYGOZFJEW-HRCLSFSHSA-N 0 0 450.535 4.713 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O ZINC000001133283 523943650 /nfs/dbraw/zinc/94/36/50/523943650.db2.gz NCEFKNDXPJLFPE-MPEVJZSWSA-N 0 0 464.905 4.677 40 30 JJEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000006136516 524910682 /nfs/dbraw/zinc/91/06/82/524910682.db2.gz DXPRJTHOHZKQHN-NRFANRHFSA-N 0 0 495.329 4.644 40 30 JJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc(O)cc2)nc1 ZINC000020058974 525021862 /nfs/dbraw/zinc/02/18/62/525021862.db2.gz QBHYBIWLGUIKKD-IQGLISFBSA-N 0 0 455.514 4.689 40 30 JJEBRN Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000015013474 525083525 /nfs/dbraw/zinc/08/35/25/525083525.db2.gz FIMSURPGNXQAAE-XLMVTRGKSA-N 0 0 463.603 4.615 40 30 JJEBRN Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2C(=O)c1cccc(COCC(F)(F)C(F)F)c1 ZINC000002741151 525663780 /nfs/dbraw/zinc/66/37/80/525663780.db2.gz YNWZKFOXKGQZCE-AWEZNQCLSA-N 0 0 453.358 4.762 40 30 JJEBRN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1OC ZINC000009373117 525772931 /nfs/dbraw/zinc/77/29/31/525772931.db2.gz CYZKVXHEQUWYJU-YDZHTSKRSA-N 0 0 490.925 4.512 40 30 JJEBRN O=c1[nH]ncc(NN=Cc2ccccc2OCc2ccc(Br)cc2)c1Br ZINC000031783737 526380925 /nfs/dbraw/zinc/38/09/25/526380925.db2.gz RRWVOLNCFUCEOS-NKVSQWTQSA-N 0 0 478.144 4.732 40 30 JJEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)c(-c3ccco3)n1)CCCC2 ZINC000012494262 526532597 /nfs/dbraw/zinc/53/25/97/526532597.db2.gz FJIQMAFCZYQCBY-UHFFFAOYSA-N 0 0 463.544 4.934 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cc5ccccc5s4)ccc23)cc1 ZINC000005410520 526593898 /nfs/dbraw/zinc/59/38/98/526593898.db2.gz BEAPJFKQYVXWBI-GHTZIAJQSA-N 0 0 451.551 4.861 40 30 biogenic,in-vitro JJEBRN O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCS/C1=N\c1ccccc1 ZINC000016043829 526711311 /nfs/dbraw/zinc/71/13/11/526711311.db2.gz ARQGLROIAWJEOH-RQZHXJHFSA-N 0 0 491.638 4.700 40 30 JJEBRN O=C1N/C(=N\N=C\c2ccccc2O)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000015134904 527043354 /nfs/dbraw/zinc/04/33/54/527043354.db2.gz NLWXFASJSUFHAA-RJVQDEGTSA-N 0 0 468.878 4.808 40 30 JJEBRN O=C(CSc1nnc(NN=Cc2ccccc2Cl)[nH]1)NCc1ccc(Cl)c(Cl)c1 ZINC000020494510 527049025 /nfs/dbraw/zinc/04/90/25/527049025.db2.gz REEYMZQIXQHSQT-NUGSKGIGSA-N 0 0 469.785 4.619 40 30 JJEBRN COc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1Cl ZINC000001441368 553973026 /nfs/dbraw/zinc/97/30/26/553973026.db2.gz KNBWOHAVIFSGOI-SFHVURJKSA-N 0 0 453.054 4.977 40 30 JJEBRN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000002727925 554313498 /nfs/dbraw/zinc/31/34/98/554313498.db2.gz NBTMDLCRUCGGRT-DJUDNFEDSA-N 0 0 462.344 4.735 40 30 JJEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4ccc(OC(F)(F)F)cc4)ccc23)c1 ZINC000005415003 554490672 /nfs/dbraw/zinc/49/06/72/554490672.db2.gz ZLFCFMHSELVPIW-PKOBYXMFSA-N 0 0 494.473 4.937 40 30 biogenic,in-vitro JJEBRN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000006446778 554540981 /nfs/dbraw/zinc/54/09/81/554540981.db2.gz MVUBOJYNRURJJV-RMKNXTFCSA-N 0 0 499.435 4.679 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cccc(C(F)(F)F)c4)ccc23)cc1 ZINC000008300257 554565652 /nfs/dbraw/zinc/56/56/52/554565652.db2.gz RJDWTCDGKPHVQQ-FXAWDEMLSA-N 0 0 463.459 4.665 40 30 biogenic,in-vitro JJEBRN FC(F)(F)c1cccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1 ZINC000008403356 554576402 /nfs/dbraw/zinc/57/64/02/554576402.db2.gz PDEIFMBXGLYSGF-LGJNPRDNSA-N 0 0 477.878 4.570 40 30 JJEBRN Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1 ZINC000008741686 554644421 /nfs/dbraw/zinc/64/44/21/554644421.db2.gz ODKVWSKHQDRQMD-YPAWHYETSA-N 0 0 475.595 4.920 40 30 JJEBRN COc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc(Br)c1O ZINC000008790587 554683702 /nfs/dbraw/zinc/68/37/02/554683702.db2.gz SGRRHDBPKHBJSY-ODCIPOBUSA-N 0 0 453.749 4.583 40 30 JJEBRN COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC(C)C ZINC000008811883 554692961 /nfs/dbraw/zinc/69/29/61/554692961.db2.gz RNGKLXIGJQLZSC-UFFVCSGVSA-N 0 0 458.727 4.864 40 30 JJEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C ZINC000008832964 554729075 /nfs/dbraw/zinc/72/90/75/554729075.db2.gz KYKISXAIQIEURD-UHFFFAOYSA-N 0 0 479.583 4.811 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000008934815 554829594 /nfs/dbraw/zinc/82/95/94/554829594.db2.gz GRTNHQVVXHXDBT-VWLOTQADSA-N 0 0 473.525 4.533 40 30 JJEBRN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000013372232 555392984 /nfs/dbraw/zinc/39/29/84/555392984.db2.gz WGGSKNRZUACCGH-INIZCTEOSA-N 0 0 455.889 4.939 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O ZINC000009762855 555487939 /nfs/dbraw/zinc/48/79/39/555487939.db2.gz NCEFKNDXPJLFPE-HBMPAYLNSA-N 0 0 464.905 4.677 40 30 JJEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(Br)c1O ZINC000009762841 555487975 /nfs/dbraw/zinc/48/79/75/555487975.db2.gz ANLOIGVTACEISF-SCDVKCJHSA-N 0 0 474.167 4.900 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O ZINC000009762856 555487999 /nfs/dbraw/zinc/48/79/99/555487999.db2.gz NCEFKNDXPJLFPE-IPLWYIACSA-N 0 0 464.905 4.677 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(Cl)cc3)c2C)cc1[N+](=O)[O-] ZINC000010118979 555629184 /nfs/dbraw/zinc/62/91/84/555629184.db2.gz XTDHCUCWFGDKCH-VULFUBBASA-N 0 0 454.914 4.956 40 30 JJEBRN CCCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119072 555629571 /nfs/dbraw/zinc/62/95/71/555629571.db2.gz VVVPOXGKKZTYIB-WSDLNYQXSA-N 0 0 458.727 4.866 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)Oc1ccccc1 ZINC000013849963 555634215 /nfs/dbraw/zinc/63/42/15/555634215.db2.gz DAGIAOWYWDJDPM-OAHLLOKOSA-N 0 0 467.620 4.981 40 30 JJEBRN C=CCn1c(SCCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 ZINC000020161280 555677366 /nfs/dbraw/zinc/67/73/66/555677366.db2.gz CQDOHLJCXZRDFH-UHFFFAOYSA-N 0 0 455.587 4.914 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 ZINC000010357264 555695618 /nfs/dbraw/zinc/69/56/18/555695618.db2.gz QRBFJJZGEZTMSS-UHFFFAOYSA-N 0 0 454.523 4.609 40 30 JJEBRN CCCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020196553 555696176 /nfs/dbraw/zinc/69/61/76/555696176.db2.gz GPMGYZWPRIXDMW-ZVHZXABRSA-N 0 0 451.361 4.778 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000014133343 555701213 /nfs/dbraw/zinc/70/12/13/555701213.db2.gz JPSXTOIBYZMYHM-UHFFFAOYSA-N 0 0 479.631 4.894 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000014133387 555701509 /nfs/dbraw/zinc/70/15/09/555701509.db2.gz ALVKGZYQTIJHRT-UHFFFAOYSA-N 0 0 467.551 4.553 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014133359 555701580 /nfs/dbraw/zinc/70/15/80/555701580.db2.gz HOZOGTUVGITQMT-UHFFFAOYSA-N 0 0 451.577 4.692 40 30 JJEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133877 555702085 /nfs/dbraw/zinc/70/20/85/555702085.db2.gz VNLHZSXJNCUGGX-OAQYLSRUSA-N 0 0 490.073 4.786 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000014134134 555702130 /nfs/dbraw/zinc/70/21/30/555702130.db2.gz VLFWSCPQOCSEKX-UHFFFAOYSA-N 0 0 490.416 4.740 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl ZINC000014134164 555702497 /nfs/dbraw/zinc/70/24/97/555702497.db2.gz NSIGELGCWXNHCT-AWEZNQCLSA-N 0 0 490.416 4.993 40 30 JJEBRN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000014196326 555728936 /nfs/dbraw/zinc/72/89/36/555728936.db2.gz GNEDZRXVAQEJEM-GOSISDBHSA-N 0 0 466.651 4.540 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000014271547 555766661 /nfs/dbraw/zinc/76/66/61/555766661.db2.gz TXHORONXKCIQFY-CQSZACIVSA-N 0 0 455.605 4.669 40 30 JJEBRN CCC(=C(O)NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccc(OC)cc12)c1ccccc1 ZINC000014729803 555838844 /nfs/dbraw/zinc/83/88/44/555838844.db2.gz UMCFVAUTJHPMCQ-QHCPKHFHSA-N 0 0 484.604 4.904 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000015228275 555888063 /nfs/dbraw/zinc/88/80/63/555888063.db2.gz WVMAXAQASBEAPC-LZYBPNLTSA-N 0 0 461.268 4.651 40 30 JJEBRN COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000015228780 555888404 /nfs/dbraw/zinc/88/84/04/555888404.db2.gz AMCBJIMKEFVVHG-LSCVHKIXSA-N 0 0 459.321 4.574 40 30 JJEBRN COc1ccc([C@H]2N=C(Nc3nc4ccccc4s3)Nc3c4ccccc4[nH]c(=O)c32)cc1 ZINC000022535495 555933367 /nfs/dbraw/zinc/93/33/67/555933367.db2.gz VLZLSRABVYILQE-OAQYLSRUSA-N 0 0 453.527 4.939 40 30 JJEBRN N#Cc1cccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 ZINC000015675575 555933897 /nfs/dbraw/zinc/93/38/97/555933897.db2.gz RKLZRNHZHAAMMT-FQEVSTJZSA-N 0 0 466.423 4.530 40 30 biogenic,in-vitro JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000022746226 555951084 /nfs/dbraw/zinc/95/10/84/555951084.db2.gz ZHMWYHGUKLIZHR-SPLOXXLWSA-N 0 0 488.441 4.869 40 30 JJEBRN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1OC ZINC000012529137 555998486 /nfs/dbraw/zinc/99/84/86/555998486.db2.gz HJLMAFIAHCNQMI-YDZHTSKRSA-N 0 0 490.925 4.512 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3c(O)ccc4ccccc43)c([N+](=O)[O-])c2)cc1 ZINC000012532611 556003374 /nfs/dbraw/zinc/00/33/74/556003374.db2.gz MDNQZBAWKKUCHU-MFKUBSTISA-N 0 0 492.513 4.709 40 30 JJEBRN CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(OCCC)c1 ZINC000012555508 556041090 /nfs/dbraw/zinc/04/10/90/556041090.db2.gz LJTRSXBWPYSECB-JJIBRWJFSA-N 0 0 492.598 4.649 40 30 JJEBRN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 ZINC000012562591 556056660 /nfs/dbraw/zinc/05/66/60/556056660.db2.gz JUSBBWRNGBRXDV-LPYMAVHISA-N 0 0 460.899 4.504 40 30 JJEBRN CCCCCCOc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 ZINC000012562667 556056916 /nfs/dbraw/zinc/05/69/16/556056916.db2.gz RTWDZQILRBYGIF-HKOYGPOVSA-N 0 0 474.583 4.784 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2Cl)cc1OC ZINC000015920283 556067656 /nfs/dbraw/zinc/06/76/56/556067656.db2.gz VAZCQBJSCLHWMS-QFIPXVFZSA-N 0 0 467.905 4.771 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)cc3)c2c1 ZINC000015920321 556067812 /nfs/dbraw/zinc/06/78/12/556067812.db2.gz FZDHKTTUEXURLL-DEOSSOPVSA-N 0 0 456.498 4.899 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3F)c2c1 ZINC000015920337 556068086 /nfs/dbraw/zinc/06/80/86/556068086.db2.gz ZZDKXKOULHXQQB-QHCPKHFHSA-N 0 0 460.461 4.730 40 30 JJEBRN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920344 556068128 /nfs/dbraw/zinc/06/81/28/556068128.db2.gz JVKKAZMBQAGEOE-RUZDIDTESA-N 0 0 486.524 4.989 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 ZINC000012578782 556077639 /nfs/dbraw/zinc/07/76/39/556077639.db2.gz LLBNZOACUYSSID-LPYMAVHISA-N 0 0 460.899 4.504 40 30 JJEBRN O=S(=O)(c1ccc(NN=Cc2ccccc2O)cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000016991108 556195146 /nfs/dbraw/zinc/19/51/46/556195146.db2.gz CVWGODKXKINHNQ-XUIWWLCJSA-N 0 0 486.553 4.823 40 30 JJEBRN O=C(C=Cc1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)C=Cc1ccccc1 ZINC000017142972 556224731 /nfs/dbraw/zinc/22/47/31/556224731.db2.gz UHSXOCZMZZRUJK-NLHPSGQNSA-N 0 0 487.559 4.960 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000026456459 556254047 /nfs/dbraw/zinc/25/40/47/556254047.db2.gz WFBYLUMOBYDRDV-IQGLISFBSA-N 0 0 455.514 4.684 40 30 JJEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc(O)cc2)nc1 ZINC000013059382 556255089 /nfs/dbraw/zinc/25/50/89/556255089.db2.gz QBHYBIWLGUIKKD-AVRWGWEMSA-N 0 0 455.514 4.689 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](C)c2ccccc2)n1 ZINC000018063770 556281940 /nfs/dbraw/zinc/28/19/40/556281940.db2.gz NQRYAQLQBPIDSM-GOSISDBHSA-N 0 0 458.541 4.644 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)c2ccccc2)n1 ZINC000018063772 556281950 /nfs/dbraw/zinc/28/19/50/556281950.db2.gz NQRYAQLQBPIDSM-SFHVURJKSA-N 0 0 458.541 4.644 40 30 JJEBRN COc1ccc(NC(=S)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018077376 556284208 /nfs/dbraw/zinc/28/42/08/556284208.db2.gz YQVMGXVUVCNWLL-UHFFFAOYSA-N 0 0 473.606 4.581 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000018145495 556294003 /nfs/dbraw/zinc/29/40/03/556294003.db2.gz CYDQUXJICSKUCQ-HXUWFJFHSA-N 0 0 465.303 4.636 40 30 JJEBRN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)c1[O-] ZINC000019418468 556347874 /nfs/dbraw/zinc/34/78/74/556347874.db2.gz AYFOYPMCEXVOMI-JVWAILMASA-N 0 0 450.926 4.705 40 30 JJEBRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3OC)c3ccccc32)c1OC ZINC000031670027 556401826 /nfs/dbraw/zinc/40/18/26/556401826.db2.gz YFJUIJDONAIVMR-USYBVIFISA-N 0 0 486.532 4.556 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000032604063 556450112 /nfs/dbraw/zinc/45/01/12/556450112.db2.gz IMZVYKSTSLSPKD-UHFFFAOYSA-N 0 0 489.395 4.545 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604096 556450127 /nfs/dbraw/zinc/45/01/27/556450127.db2.gz NWRNOSFYAZKDLV-UHFFFAOYSA-N 0 0 474.970 4.541 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634923 556456218 /nfs/dbraw/zinc/45/62/18/556456218.db2.gz ABYHMSIFPMVWRM-WQJFPSLYSA-N 0 0 494.988 4.931 40 30 JJEBRN C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@@]21C ZINC000257500412 560041844 /nfs/dbraw/zinc/04/18/44/560041844.db2.gz OCUONUXNKYDHKY-NGOMBBFMSA-N 0 0 489.656 4.697 40 30 biogenic,in-vitro JJEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(Cl)cc3Cl)n1N)CCCC2 ZINC000008644543 569592423 /nfs/dbraw/zinc/59/24/23/569592423.db2.gz METJTVXOGASVFX-UHFFFAOYSA-N 0 0 479.418 4.508 40 30 JJEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(OC)c1OC(C)=O ZINC000059418287 569603208 /nfs/dbraw/zinc/60/32/08/569603208.db2.gz TXPSUKUHGWALBU-JVWAILMASA-N 0 0 499.531 4.747 40 30 JJEBRN Clc1ccc(COc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1 ZINC000059418641 569603389 /nfs/dbraw/zinc/60/33/89/569603389.db2.gz UZNVWVZJDWENDY-WPWMEQJKSA-N 0 0 478.000 4.750 40 30 JJEBRN Ic1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000059462510 569604352 /nfs/dbraw/zinc/60/43/52/569604352.db2.gz VZAXDWPAWJMXTI-HZHRSRAPSA-N 0 0 499.360 4.656 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Br)cc1 ZINC000033374922 569625248 /nfs/dbraw/zinc/62/52/48/569625248.db2.gz GRTIBTJTYXAAAQ-UHFFFAOYSA-N 0 0 461.360 4.588 40 30 JJEBRN COc1ccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc1Oc1nc(Cl)ncc1F ZINC000033397795 569625736 /nfs/dbraw/zinc/62/57/36/569625736.db2.gz TXCFHEHVHRBHBF-WPDGFUPNSA-N 0 0 485.928 4.602 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000033448124 569626478 /nfs/dbraw/zinc/62/64/78/569626478.db2.gz PJKSGYSAXPNYTG-STZFKDTASA-N 0 0 467.543 4.602 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000033500224 569627103 /nfs/dbraw/zinc/62/71/03/569627103.db2.gz MRCSRYKBRKVBJX-UHFFFAOYSA-N 0 0 491.515 4.980 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033706926 569631299 /nfs/dbraw/zinc/63/12/99/569631299.db2.gz OMGTWEHVMIEVKS-QGZVFWFLSA-N 0 0 484.025 4.956 40 30 JJEBRN COC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)C[C@@H](c2ccccc2)CC3)cc1 ZINC000033729817 569632370 /nfs/dbraw/zinc/63/23/70/569632370.db2.gz GQDFNDQRNDNNRC-IBGZPJMESA-N 0 0 457.555 4.743 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033732758 569632578 /nfs/dbraw/zinc/63/25/78/569632578.db2.gz WCNKAVSNSVYZKW-KRWDZBQOSA-N 0 0 481.597 4.948 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000033747526 569633451 /nfs/dbraw/zinc/63/34/51/569633451.db2.gz XDTDQRAECGWWCF-HSZRJFAPSA-N 0 0 478.618 4.883 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000033783227 569634739 /nfs/dbraw/zinc/63/47/39/569634739.db2.gz ORDMUPPOPKKIRZ-UHFFFAOYSA-N 0 0 478.361 4.901 40 30 JJEBRN CC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 ZINC000033822043 569635760 /nfs/dbraw/zinc/63/57/60/569635760.db2.gz FEODITZITUFLNP-YCFYUYSTSA-N 0 0 496.380 4.566 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1C ZINC000033862392 569636552 /nfs/dbraw/zinc/63/65/52/569636552.db2.gz AEHORRVXTSCAGD-ZVHZXABRSA-N 0 0 453.593 4.971 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1F ZINC000034689669 569645731 /nfs/dbraw/zinc/64/57/31/569645731.db2.gz YQEXLKQZJMNQFM-UHFFFAOYSA-N 0 0 453.568 4.813 40 30 JJEBRN CCCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC ZINC000034859295 569667741 /nfs/dbraw/zinc/66/77/41/569667741.db2.gz FMLVIATXBYFXNS-JJFYIABZSA-N 0 0 455.736 4.889 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000034863718 569667922 /nfs/dbraw/zinc/66/79/22/569667922.db2.gz GFVXBQCSDNQWPZ-NDENLUEZSA-N 0 0 487.961 4.865 40 30 JJEBRN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000035005612 569673681 /nfs/dbraw/zinc/67/36/81/569673681.db2.gz CISAKAXFWOLGBK-MSPRMREJSA-N 0 0 492.444 4.638 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccs2)cc1OC ZINC000035147310 569675900 /nfs/dbraw/zinc/67/59/00/569675900.db2.gz YOCPUDGBSDSHLQ-DWOOMVRVSA-N 0 0 475.566 4.986 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035163997 569676368 /nfs/dbraw/zinc/67/63/68/569676368.db2.gz LXKLPQFMLXZQCL-SANMLTNESA-N 0 0 498.535 4.712 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035164947 569676771 /nfs/dbraw/zinc/67/67/71/569676771.db2.gz XOBTWTVOTGDDCB-RUZDIDTESA-N 0 0 468.509 4.703 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccc3)c2c1 ZINC000035165346 569677141 /nfs/dbraw/zinc/67/71/41/569677141.db2.gz WUAPJCHTOBVJRC-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN CCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(O)cc2)cc1 ZINC000035196385 569678121 /nfs/dbraw/zinc/67/81/21/569678121.db2.gz NMKTZZDRVHRBFD-KOEQRZSOSA-N 0 0 456.615 4.949 40 30 JJEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F ZINC000035419529 569692247 /nfs/dbraw/zinc/69/22/47/569692247.db2.gz MKPHRCXWBYHYRY-BHGWPJFGSA-N 0 0 487.831 4.759 40 30 JJEBRN CCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000083260701 569708210 /nfs/dbraw/zinc/70/82/10/569708210.db2.gz DCOIWTNHFFMRLP-YVNNLAQVSA-N 0 0 456.793 4.508 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c([N+](=O)[O-])cc1OC ZINC000083313148 569708586 /nfs/dbraw/zinc/70/85/86/569708586.db2.gz GGWQBTSXCJZKRS-CHHVJCJISA-N 0 0 454.291 4.810 40 30 JJEBRN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000095115629 569721906 /nfs/dbraw/zinc/72/19/06/569721906.db2.gz UPGMQAATHJHTFB-GOSISDBHSA-N 0 0 462.358 4.920 40 30 JJEBRN COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1F ZINC000100211706 569755526 /nfs/dbraw/zinc/75/55/26/569755526.db2.gz FJTBWFBFOMEZPB-LJQANCHMSA-N 0 0 458.441 4.777 40 30 JJEBRN CN(C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-] ZINC000100252013 569756312 /nfs/dbraw/zinc/75/63/12/569756312.db2.gz KBKNOTNDBNYISO-LGUFXXKBSA-N 0 0 499.637 4.576 40 30 JJEBRN COc1ccc(/N=C2/Sc3nc4c(C)ccc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1 ZINC000100459994 569761729 /nfs/dbraw/zinc/76/17/29/569761729.db2.gz CKMARRMNTQRKJR-BYYHNAKLSA-N 0 0 492.645 4.796 40 30 JJEBRN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000100500521 569762710 /nfs/dbraw/zinc/76/27/10/569762710.db2.gz LYHVQDQMNWOLSM-VHPLVOQASA-N 0 0 452.605 4.517 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccccc3)C1=O)CCCC2 ZINC000100766285 569769319 /nfs/dbraw/zinc/76/93/19/569769319.db2.gz XZNBMIFJAYRVKG-ZLNRFVROSA-N 0 0 455.539 4.550 40 30 JJEBRN COc1cc(/C=C2/C(C)=NN(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000036612549 569777801 /nfs/dbraw/zinc/77/78/01/569777801.db2.gz SFHNAZDPVNFMKB-OYKKKHCWSA-N 0 0 480.524 4.699 40 30 JJEBRN CCc1ccc(NC(=O)COc2c(/C=C3\C(C)=NN(c4ccc(C#N)cc4)C3=O)cccc2OC)cc1 ZINC000036612886 569777991 /nfs/dbraw/zinc/77/79/91/569777991.db2.gz SYEHGIVAWFHRPP-PCLIKHOPSA-N 0 0 494.551 4.953 40 30 JJEBRN C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100972589 569778211 /nfs/dbraw/zinc/77/82/11/569778211.db2.gz PNUNPXRPWRTSQS-DYTRJAOYSA-N 0 0 453.358 4.594 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973840 569778296 /nfs/dbraw/zinc/77/82/96/569778296.db2.gz RMOKOHXGXGJMTK-SOMGSRHFSA-N 0 0 469.975 4.735 40 30 JJEBRN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)C1 ZINC000036628080 569779035 /nfs/dbraw/zinc/77/90/35/569779035.db2.gz GTRWTLXYYDPFSB-RTBURBONSA-N 0 0 464.591 4.516 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000101188666 569786478 /nfs/dbraw/zinc/78/64/78/569786478.db2.gz NNKAINNLOXOYFQ-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000038756868 569807404 /nfs/dbraw/zinc/80/74/04/569807404.db2.gz CKNHLVVLBGGVAK-UHFFFAOYSA-N 0 0 483.977 4.617 40 30 JJEBRN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)c1 ZINC000102871459 569825980 /nfs/dbraw/zinc/82/59/80/569825980.db2.gz NWEWTVVXYUIUOZ-ZBKNUEDVSA-N 0 0 489.677 4.527 40 30 JJEBRN CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(C(F)(F)F)c2)c1 ZINC000102937652 569829416 /nfs/dbraw/zinc/82/94/16/569829416.db2.gz OIWSBWVIRSXMNK-XAYXJRQQSA-N 0 0 487.503 4.563 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000040978237 569834869 /nfs/dbraw/zinc/83/48/69/569834869.db2.gz YMKXIIYTUPSFBR-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl ZINC000103941486 569839532 /nfs/dbraw/zinc/83/95/32/569839532.db2.gz VIWDWEHVBQLRMO-ZRUFSTJUSA-N 0 0 481.801 4.874 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NC2=CCC(N=Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 ZINC000104364355 569845272 /nfs/dbraw/zinc/84/52/72/569845272.db2.gz ZWVOHIFJWGIDRC-ZDSKVHJSSA-N 0 0 480.444 4.648 40 30 JJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC(F)F)cc1 ZINC000105757493 569853406 /nfs/dbraw/zinc/85/34/06/569853406.db2.gz FGUHTJNSHWTILW-UFGLDMCJSA-N 0 0 478.477 4.567 40 30 JJEBRN C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000107714571 569857107 /nfs/dbraw/zinc/85/71/07/569857107.db2.gz XCXCPVVQXJHSAH-VAWYXSNFSA-N 0 0 496.036 4.795 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000107810997 569857473 /nfs/dbraw/zinc/85/74/73/569857473.db2.gz YEFZDIJYHMWWLF-KRWDZBQOSA-N 0 0 484.025 4.956 40 30 JJEBRN O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(F)(F)C(F)(F)C(F)(F)F ZINC000108303340 569859474 /nfs/dbraw/zinc/85/94/74/569859474.db2.gz BTASADICYICVPK-UHFFFAOYSA-N 0 0 460.231 4.826 40 30 JJEBRN CC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c(C#N)c1C ZINC000108929235 569859874 /nfs/dbraw/zinc/85/98/74/569859874.db2.gz UCQVRFGIIJOVTN-UHFFFAOYSA-N 0 0 454.499 4.549 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000108948704 569860005 /nfs/dbraw/zinc/86/00/05/569860005.db2.gz JNMPOYWGXRAYRN-OAHLLOKOSA-N 0 0 487.988 4.787 40 30 JJEBRN CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000110342431 569860705 /nfs/dbraw/zinc/86/07/05/569860705.db2.gz WDTBQCRVZJLAOS-WNFQYIGGSA-N 0 0 462.127 4.980 40 30 JJEBRN CC(=O)N[C@@H](C)CCC(=O)C(C)=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918608 569863410 /nfs/dbraw/zinc/86/34/10/569863410.db2.gz VBLIDSOPUZSKNA-UAHVBRBQSA-N 0 0 455.639 4.680 40 30 JJEBRN N#Cc1ccccc1COc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000149591672 569867953 /nfs/dbraw/zinc/86/79/53/569867953.db2.gz BTIIOTNBRFFMAN-UUYOSTAYSA-N 0 0 488.366 4.670 40 30 JJEBRN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000197695543 569873708 /nfs/dbraw/zinc/87/37/08/569873708.db2.gz APBZZMZQNKVNQN-ASSGYOTOSA-N 0 0 482.630 4.945 40 30 JJEBRN Cc1ccc(C(=O)NC(=S)Nc2ncccc2OC(=S)N=C(N)c2ccc(C)cc2C)c(C)c1 ZINC000205414271 569873999 /nfs/dbraw/zinc/87/39/99/569873999.db2.gz CAJCTVRSCXILJV-UHFFFAOYSA-N 0 0 491.642 4.511 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000205697025 569874166 /nfs/dbraw/zinc/87/41/66/569874166.db2.gz JJCWCWLXRRKLFZ-PXLXIMEGSA-N 0 0 481.570 4.992 40 30 JJEBRN Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 ZINC000216033425 569877803 /nfs/dbraw/zinc/87/78/03/569877803.db2.gz LGKPOTHMTXOIJI-UHFFFAOYSA-N 0 0 454.577 4.808 40 30 JJEBRN Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222695475 569888776 /nfs/dbraw/zinc/88/87/76/569888776.db2.gz QWWAZFLFBMKVTQ-UHFFFAOYSA-N 0 0 475.570 4.677 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 ZINC000223279979 569905975 /nfs/dbraw/zinc/90/59/75/569905975.db2.gz LTKQAWFEYCAMBY-HHHXNRCGSA-N 0 0 456.586 4.570 40 30 JJEBRN C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O ZINC000224577830 569949294 /nfs/dbraw/zinc/94/92/94/569949294.db2.gz SPDJREQOJHJZKT-UHFFFAOYSA-N 0 0 495.000 4.630 40 30 JJEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc3c4c(cccc42)CC3)S1(=O)=O ZINC000224588181 569949720 /nfs/dbraw/zinc/94/97/20/569949720.db2.gz RQIXMZNZQUKWIW-UHFFFAOYSA-N 0 0 490.581 4.661 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1cc(OC)ccc1OC ZINC000408595243 569966103 /nfs/dbraw/zinc/96/61/03/569966103.db2.gz LMQNECJLIWYXRP-UHFFFAOYSA-N 0 0 490.585 4.944 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(=O)OC(C)C ZINC000408601982 569969296 /nfs/dbraw/zinc/96/92/96/569969296.db2.gz MQOXSHWCYZKUNP-YBFXNURJSA-N 0 0 460.939 4.571 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)c1 ZINC000408610506 569972459 /nfs/dbraw/zinc/97/24/59/569972459.db2.gz RNECSCSRVZDDLE-UHFFFAOYSA-N 0 0 484.549 4.623 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 ZINC000408624346 569979688 /nfs/dbraw/zinc/97/96/88/569979688.db2.gz HBCNWHJGQKENAD-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408629438 569981644 /nfs/dbraw/zinc/98/16/44/569981644.db2.gz BEUHCTRZYCSTCO-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cc(Cl)ccc1OC ZINC000408639477 569988364 /nfs/dbraw/zinc/98/83/64/569988364.db2.gz XQQCUGAUIJKHDA-UHFFFAOYSA-N 0 0 462.362 4.883 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(C=NNc3nc4ccccc4n3C)c2C)cc1[N+](=O)[O-] ZINC000408665619 570004049 /nfs/dbraw/zinc/00/40/49/570004049.db2.gz UJPFRLXTOUPRAA-AFUMVMLFSA-N 0 0 460.494 4.512 40 30 JJEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702510 570022522 /nfs/dbraw/zinc/02/25/22/570022522.db2.gz GCPYCJIBIJYHDL-QFIPXVFZSA-N 0 0 473.953 4.751 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000408702641 570022645 /nfs/dbraw/zinc/02/26/45/570022645.db2.gz MTAZGLRVEFXEOM-FQEVSTJZSA-N 0 0 458.352 4.843 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000408702656 570022695 /nfs/dbraw/zinc/02/26/95/570022695.db2.gz NNKCHCGURDETCB-FQEVSTJZSA-N 0 0 476.342 4.982 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702670 570022733 /nfs/dbraw/zinc/02/27/33/570022733.db2.gz ODVFZJMKYRGPHC-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000408702882 570022825 /nfs/dbraw/zinc/02/28/25/570022825.db2.gz UKLJOKSAUAIKGE-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)s1 ZINC000225867114 570025759 /nfs/dbraw/zinc/02/57/59/570025759.db2.gz FGUFNPQRDRFSQK-UHFFFAOYSA-N 0 0 481.024 4.831 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)c2ccccc12 ZINC000225928791 570028194 /nfs/dbraw/zinc/02/81/94/570028194.db2.gz GRPVVZMPPYSIBE-UHFFFAOYSA-N 0 0 488.968 4.788 40 30 JJEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000408727457 570028334 /nfs/dbraw/zinc/02/83/34/570028334.db2.gz YUQWLTLNXJHWLD-YZSQISJMSA-N 0 0 490.568 4.775 40 30 JJEBRN Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)c1 ZINC000225939430 570028854 /nfs/dbraw/zinc/02/88/54/570028854.db2.gz CAVUYCWJUVISND-UHFFFAOYSA-N 0 0 487.625 4.731 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F ZINC000225954056 570029617 /nfs/dbraw/zinc/02/96/17/570029617.db2.gz ACIGXVOZSVFXAW-UHFFFAOYSA-N 0 0 481.467 4.978 40 30 JJEBRN Cc1ccc(COc2c(Br)cc(/C=N/N=C3NC(=O)CS3)cc2Br)cc1 ZINC000408735336 570030130 /nfs/dbraw/zinc/03/01/30/570030130.db2.gz NGCAJVXGQNNBRH-ODCIPOBUSA-N 0 0 497.212 4.652 40 30 JJEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc(Br)c1 ZINC000408748825 570033381 /nfs/dbraw/zinc/03/33/81/570033381.db2.gz IEMAHBPXENGTOU-NTEUORMPSA-N 0 0 485.144 4.945 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1C#N ZINC000408749328 570033596 /nfs/dbraw/zinc/03/35/96/570033596.db2.gz FUNJNZAWAMTKTB-GATIEOLUSA-N 0 0 482.294 4.658 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc(F)cc3)c(I)c2)nc1 ZINC000408750460 570033935 /nfs/dbraw/zinc/03/39/35/570033935.db2.gz NHLOJIOFTIGOBJ-RMORIDSASA-N 0 0 492.248 4.759 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408750984 570034187 /nfs/dbraw/zinc/03/41/87/570034187.db2.gz VAECJMHCJRRJHF-RMORIDSASA-N 0 0 457.830 4.585 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)ccc1OC ZINC000408751980 570034492 /nfs/dbraw/zinc/03/44/92/570034492.db2.gz DJSGVVJFQDRJNJ-RQZCQDPDSA-N 0 0 478.324 4.656 40 30 JJEBRN CSc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 ZINC000408751824 570034498 /nfs/dbraw/zinc/03/44/98/570034498.db2.gz CIMGNMYWDKOXBI-OVCLIPMQSA-N 0 0 450.339 4.971 40 30 JJEBRN Cc1ccccc1CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000226068495 570035447 /nfs/dbraw/zinc/03/54/47/570035447.db2.gz RQCVKVFENCZVJV-UHFFFAOYSA-N 0 0 467.978 4.544 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC ZINC000408780474 570041429 /nfs/dbraw/zinc/04/14/29/570041429.db2.gz ZLNOKGUPBWNVMS-ZQMPRBCBSA-N 0 0 482.602 4.528 40 30 JJEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1 ZINC000408781477 570041651 /nfs/dbraw/zinc/04/16/51/570041651.db2.gz AVIAJYIONOEQGJ-SSDVNMTOSA-N 0 0 451.317 4.719 40 30 JJEBRN CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 ZINC000408783705 570042502 /nfs/dbraw/zinc/04/25/02/570042502.db2.gz ORHBBXAOCJIQOG-SARUNTBLSA-N 0 0 474.380 4.522 40 30 JJEBRN Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000408786835 570043223 /nfs/dbraw/zinc/04/32/23/570043223.db2.gz WLOFAQPKPILEOA-WYMPLXKRSA-N 0 0 483.309 4.637 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408788045 570043578 /nfs/dbraw/zinc/04/35/78/570043578.db2.gz AGYRZPQLUXAASF-XMMPIXPASA-N 0 0 482.492 4.915 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000408811549 570049294 /nfs/dbraw/zinc/04/92/94/570049294.db2.gz MNQVFEZTWFAAQU-OCKHKDLRSA-N 0 0 473.348 4.965 40 30 JJEBRN C#CCOc1c(I)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408820051 570051713 /nfs/dbraw/zinc/05/17/13/570051713.db2.gz SUNQBPHJYFLELF-ATVHPVEESA-N 0 0 491.306 4.553 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC ZINC000408843118 570054019 /nfs/dbraw/zinc/05/40/19/570054019.db2.gz DHPMQEKVMFJZAW-BOPFTXTBSA-N 0 0 461.312 4.500 40 30 JJEBRN O=C(Cn1cc(/C=N\c2ccc(Br)c(Cl)c2)c2ccccc21)N1CCOCC1 ZINC000408843617 570054087 /nfs/dbraw/zinc/05/40/87/570054087.db2.gz GNRLIXIHWIPIRS-MSXFZWOLSA-N 0 0 460.759 4.667 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OCC)c1 ZINC000408849268 570055203 /nfs/dbraw/zinc/05/52/03/570055203.db2.gz ZGXVQSAVVUHPKM-LJQANCHMSA-N 0 0 484.346 4.685 40 30 JJEBRN C/N=C1/S/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1C ZINC000408856118 570056546 /nfs/dbraw/zinc/05/65/46/570056546.db2.gz JAZIBIGTDWUXNX-UIEPMZJASA-N 0 0 461.381 4.877 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1 ZINC000408856412 570056556 /nfs/dbraw/zinc/05/65/56/570056556.db2.gz JWCTUJMLCQBGDV-WQRHYEAKSA-N 0 0 488.363 4.569 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 ZINC000408861347 570057422 /nfs/dbraw/zinc/05/74/22/570057422.db2.gz QRGUQQOCISEKOO-WQRHYEAKSA-N 0 0 458.337 4.560 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 ZINC000408863573 570057674 /nfs/dbraw/zinc/05/76/74/570057674.db2.gz PMJGPCQACSFASO-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S1 ZINC000408874791 570060935 /nfs/dbraw/zinc/06/09/35/570060935.db2.gz AURCHOYMRZUSJN-YVLHZVERSA-N 0 0 463.353 4.675 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OC ZINC000408875881 570061176 /nfs/dbraw/zinc/06/11/76/570061176.db2.gz LYKAHXUJZVONBJ-UNOMPAQXSA-N 0 0 487.375 4.678 40 30 JJEBRN C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OCC ZINC000408882923 570063448 /nfs/dbraw/zinc/06/34/48/570063448.db2.gz OPXVUUCBMOTUNU-UHFFFAOYSA-N 0 0 482.561 4.846 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000408888423 570065061 /nfs/dbraw/zinc/06/50/61/570065061.db2.gz ZUNWCZJVBGEQFF-ZHZULCJRSA-N 0 0 470.959 4.999 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000408890723 570065635 /nfs/dbraw/zinc/06/56/35/570065635.db2.gz YETZTPREQWNJNJ-JWGURIENSA-N 0 0 480.567 4.745 40 30 JJEBRN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC ZINC000408893404 570066443 /nfs/dbraw/zinc/06/64/43/570066443.db2.gz BMSJACQXGWXBRM-UHFFFAOYSA-N 0 0 484.390 4.903 40 30 JJEBRN CCCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408893467 570066493 /nfs/dbraw/zinc/06/64/93/570066493.db2.gz BWLNUMJZISBKHT-UHFFFAOYSA-N 0 0 453.579 4.934 40 30 JJEBRN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408894759 570066710 /nfs/dbraw/zinc/06/67/10/570066710.db2.gz FQXJDBASDZGGFI-UHFFFAOYSA-N 0 0 483.992 4.811 40 30 JJEBRN CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC ZINC000408899011 570067850 /nfs/dbraw/zinc/06/78/50/570067850.db2.gz RTPXTRRLMSGZBU-UHFFFAOYSA-N 0 0 460.368 4.900 40 30 JJEBRN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000408898690 570067861 /nfs/dbraw/zinc/06/78/61/570067861.db2.gz RKGIJLQMNLZPEO-UHFFFAOYSA-N 0 0 457.320 4.598 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)NC1=S ZINC000408901271 570068589 /nfs/dbraw/zinc/06/85/89/570068589.db2.gz CVXMFPUCJKKFQO-GZTJUZNOSA-N 0 0 470.381 4.809 40 30 JJEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1 ZINC000408901787 570068850 /nfs/dbraw/zinc/06/88/50/570068850.db2.gz CEWNKGBRHWXWOZ-JLPGSUDCSA-N 0 0 454.551 4.773 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)NC1=S ZINC000408902705 570069541 /nfs/dbraw/zinc/06/95/41/570069541.db2.gz QFCADIORQYCTTP-HZHRSRAPSA-N 0 0 451.551 4.656 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc1OC ZINC000408906742 570071031 /nfs/dbraw/zinc/07/10/31/570071031.db2.gz DLVSJRHPFMRWOM-DXNZBDRBSA-N 0 0 468.575 4.878 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000408908885 570071696 /nfs/dbraw/zinc/07/16/96/570071696.db2.gz DVAIUZFMBDJEOD-RQZCQDPDSA-N 0 0 491.396 4.566 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc1OC ZINC000408911441 570072932 /nfs/dbraw/zinc/07/29/32/570072932.db2.gz JNRBXAPRJJDNOX-JUMVDPBBSA-N 0 0 468.575 4.823 40 30 JJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408912181 570073313 /nfs/dbraw/zinc/07/33/13/570073313.db2.gz PVHLHEGRGSKVRX-ROTLSHHCSA-N 0 0 472.860 4.859 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)ccc1OCC(N)=O ZINC000408912884 570073677 /nfs/dbraw/zinc/07/36/77/570073677.db2.gz ONCSESVXEHHZMR-ANQBQNFPSA-N 0 0 467.591 4.660 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000408914138 570074416 /nfs/dbraw/zinc/07/44/16/570074416.db2.gz VQDIBQWEHQHXGW-JPGQBBHXSA-N 0 0 487.581 4.925 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N ZINC000408928390 570079016 /nfs/dbraw/zinc/07/90/16/570079016.db2.gz ARIKGEBXBMKERX-JMDGLJTCSA-N 0 0 486.391 4.830 40 30 JJEBRN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC ZINC000408927845 570079049 /nfs/dbraw/zinc/07/90/49/570079049.db2.gz SEWLNPWMDQITNC-ZMFRSBBQSA-N 0 0 454.548 4.926 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1Br ZINC000408929525 570079401 /nfs/dbraw/zinc/07/94/01/570079401.db2.gz KOSFLVCWHMVMRF-TWLDDXCASA-N 0 0 472.202 4.536 40 30 JJEBRN CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC ZINC000408929738 570079515 /nfs/dbraw/zinc/07/95/15/570079515.db2.gz NIKGNLCGAYKDRK-SYUAUQEVSA-N 0 0 488.009 4.818 40 30 JJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)N1CC ZINC000408930229 570079612 /nfs/dbraw/zinc/07/96/12/570079612.db2.gz UIXBKKKXSVYZAO-IZSQXYTLSA-N 0 0 455.536 4.885 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000408930602 570079871 /nfs/dbraw/zinc/07/98/71/570079871.db2.gz ZHNLLWQURFOWIL-WWWHKXPLSA-N 0 0 486.391 4.830 40 30 JJEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000408931669 570080256 /nfs/dbraw/zinc/08/02/56/570080256.db2.gz ORGMEFWLRROBET-IIEVRXRISA-N 0 0 473.982 4.678 40 30 JJEBRN C=CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408931841 570080293 /nfs/dbraw/zinc/08/02/93/570080293.db2.gz QWKCKGXCGGGJDD-LFVJCYFKSA-N 0 0 492.357 4.842 40 30 JJEBRN CC/N=C1/S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C(=O)N1CC ZINC000408931829 570080299 /nfs/dbraw/zinc/08/02/99/570080299.db2.gz QUJJIPWNVCTBGO-OLJZLWAYSA-N 0 0 488.391 4.789 40 30 JJEBRN Cc1ccc(OCC(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)cc1C ZINC000408950057 570084035 /nfs/dbraw/zinc/08/40/35/570084035.db2.gz GHOKXNJZZJTWDW-QGZVFWFLSA-N 0 0 472.401 4.838 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)cc1 ZINC000408951034 570084105 /nfs/dbraw/zinc/08/41/05/570084105.db2.gz HKOKVTNUEKCOEO-GHXNOFRVSA-N 0 0 489.132 4.847 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC ZINC000408954018 570084609 /nfs/dbraw/zinc/08/46/09/570084609.db2.gz RMBAOMBWLMWFAW-XDHOZWIPSA-N 0 0 490.965 4.581 40 30 JJEBRN Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O ZINC000408960890 570085934 /nfs/dbraw/zinc/08/59/34/570085934.db2.gz PJUHSXYNZNPQAY-ZCHNHGOOSA-N 0 0 490.673 4.922 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(OC)cc1 ZINC000408961943 570086289 /nfs/dbraw/zinc/08/62/89/570086289.db2.gz VVQCQVKNOZTSTG-CMEWOCMCSA-N 0 0 451.592 4.854 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000408963315 570086809 /nfs/dbraw/zinc/08/68/09/570086809.db2.gz ZBZMIXGVNNECKN-HYARGMPZSA-N 0 0 477.517 4.743 40 30 JJEBRN CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc2ncccc2c1 ZINC000408965174 570087230 /nfs/dbraw/zinc/08/72/30/570087230.db2.gz UICBSLMOASFFBD-ONBPWHQPSA-N 0 0 487.322 4.779 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 ZINC000408994592 570095161 /nfs/dbraw/zinc/09/51/61/570095161.db2.gz ZUMJMWPSFFEFBN-ATVHPVEESA-N 0 0 480.962 4.952 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC#N)c(OCC)c2)C1=O ZINC000408998509 570095845 /nfs/dbraw/zinc/09/58/45/570095845.db2.gz QUAMLFPLAQBFFI-HKWRFOASSA-N 0 0 450.516 4.531 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)cc1 ZINC000409002594 570096677 /nfs/dbraw/zinc/09/66/77/570096677.db2.gz VJFFNSDPLCBIOZ-ZHZULCJRSA-N 0 0 454.320 4.891 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(Oc4nc(Cl)ncc4F)c3)S2)cc1 ZINC000409005076 570097705 /nfs/dbraw/zinc/09/77/05/570097705.db2.gz CKMXZMSDOBVZMC-ZDLGFXPLSA-N 0 0 486.912 4.970 40 30 JJEBRN CCCOc1c(I)cc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OC ZINC000409006064 570098028 /nfs/dbraw/zinc/09/80/28/570098028.db2.gz HHKWUZSWEJAQJJ-SFQUDFHCSA-N 0 0 494.354 4.980 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(OC)cc1 ZINC000409015300 570100950 /nfs/dbraw/zinc/10/09/50/570100950.db2.gz ZJISZIGTXSURSE-AQAUNXFGSA-N 0 0 456.564 4.741 40 30 JJEBRN COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Cl)c1OCC#N ZINC000409032953 570106033 /nfs/dbraw/zinc/10/60/33/570106033.db2.gz DYRFNMLHVXMFTH-BJMVGYQFSA-N 0 0 471.769 4.753 40 30 JJEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC ZINC000409034339 570106337 /nfs/dbraw/zinc/10/63/37/570106337.db2.gz HIHMDUWHFZAFBH-UKTHLTGXSA-N 0 0 450.363 4.599 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409042814 570107898 /nfs/dbraw/zinc/10/78/98/570107898.db2.gz CVQHVBICOBRRDZ-FINSYCMTSA-N 0 0 453.152 4.736 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC ZINC000409046967 570108999 /nfs/dbraw/zinc/10/89/99/570108999.db2.gz SQVUKWRHONAPQY-YBEGLDIGSA-N 0 0 454.411 4.717 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC ZINC000409047401 570109068 /nfs/dbraw/zinc/10/90/68/570109068.db2.gz UHBNNIPFJQCJJH-UYRXBGFRSA-N 0 0 458.967 4.917 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409048709 570109348 /nfs/dbraw/zinc/10/93/48/570109348.db2.gz UTLIEAXPZSPCOQ-PXLXIMEGSA-N 0 0 478.526 4.971 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O ZINC000409050604 570109789 /nfs/dbraw/zinc/10/97/89/570109789.db2.gz XRJGWEZTFCLOPN-XDHOZWIPSA-N 0 0 489.334 4.848 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1Cl ZINC000409053226 570110616 /nfs/dbraw/zinc/11/06/16/570110616.db2.gz NEMADMDGCWHNMH-ZHZULCJRSA-N 0 0 481.957 4.522 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409053266 570110649 /nfs/dbraw/zinc/11/06/49/570110649.db2.gz BORFNRASRSMBLF-JWGURIENSA-N 0 0 493.581 4.820 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O ZINC000409053116 570110686 /nfs/dbraw/zinc/11/06/86/570110686.db2.gz XMSGZMTUXPUAIE-RGEXLXHISA-N 0 0 458.333 4.576 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O ZINC000409053325 570110743 /nfs/dbraw/zinc/11/07/43/570110743.db2.gz OLQFFFGUYCXQKW-BOPFTXTBSA-N 0 0 478.353 4.864 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O ZINC000409067705 570117057 /nfs/dbraw/zinc/11/70/57/570117057.db2.gz PNCVSVLWVHKIMD-WOJGMQOQSA-N 0 0 476.913 4.728 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409072046 570118665 /nfs/dbraw/zinc/11/86/65/570118665.db2.gz AKMIPMRLFITWCN-HINJULBWSA-N 0 0 481.570 4.991 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000409076268 570120139 /nfs/dbraw/zinc/12/01/39/570120139.db2.gz AIKGTJBVIOBKCI-HYARGMPZSA-N 0 0 450.560 4.808 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409076838 570120213 /nfs/dbraw/zinc/12/02/13/570120213.db2.gz CMLYEYZNSYIXDZ-FYJGNVAPSA-N 0 0 454.523 4.638 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 ZINC000409076756 570120226 /nfs/dbraw/zinc/12/02/26/570120226.db2.gz BRWDAQFTEYHEFM-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O ZINC000409077877 570120596 /nfs/dbraw/zinc/12/05/96/570120596.db2.gz AWLBQISGIOFNEM-UYRXBGFRSA-N 0 0 471.962 4.877 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409083940 570122443 /nfs/dbraw/zinc/12/24/43/570122443.db2.gz LWVIZYNYXKJORG-UDWIEESQSA-N 0 0 456.951 4.763 40 30 JJEBRN C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409086052 570123226 /nfs/dbraw/zinc/12/32/26/570123226.db2.gz UMAMNEIFKVACRZ-GDNBJRDFSA-N 0 0 461.109 4.568 40 30 JJEBRN C=CCc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409087569 570123680 /nfs/dbraw/zinc/12/36/80/570123680.db2.gz IULQFJDGWOKPRB-AFUMVMLFSA-N 0 0 463.450 4.660 40 30 JJEBRN COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000409088562 570124060 /nfs/dbraw/zinc/12/40/60/570124060.db2.gz GGFVRJVNAODHAD-QPSGOUHRSA-N 0 0 463.184 4.511 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 ZINC000409088978 570124204 /nfs/dbraw/zinc/12/42/04/570124204.db2.gz IAPHYUFGCJCJGW-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000409089881 570124487 /nfs/dbraw/zinc/12/44/87/570124487.db2.gz KTOKJXLAUPNTHZ-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409092809 570125319 /nfs/dbraw/zinc/12/53/19/570125319.db2.gz ZFUHCLKJNVOBLZ-WYMPLXKRSA-N 0 0 471.857 4.975 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O ZINC000409093113 570125507 /nfs/dbraw/zinc/12/55/07/570125507.db2.gz XQVSHRJJGIFDTK-LGMDPLHJSA-N 0 0 459.608 4.945 40 30 JJEBRN CCOC(=O)COc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409102993 570129058 /nfs/dbraw/zinc/12/90/58/570129058.db2.gz CFZVESYQHJLQCI-YCPBAFNGSA-N 0 0 490.276 4.650 40 30 JJEBRN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 ZINC000409108034 570130937 /nfs/dbraw/zinc/13/09/37/570130937.db2.gz UNZCIUGRCQCWDY-CJDIEULWSA-N 0 0 494.636 4.752 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc3ccccc32)c(OC)c1 ZINC000409126536 570138176 /nfs/dbraw/zinc/13/81/76/570138176.db2.gz CDQPSOGAPJNWIZ-VWLOTQADSA-N 0 0 485.536 4.892 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cn(CC(=O)OC)c3ccccc23)C1=O ZINC000409130773 570140020 /nfs/dbraw/zinc/14/00/20/570140020.db2.gz UULSXVURDCWRCA-BKUYFWCQSA-N 0 0 476.554 4.666 40 30 JJEBRN CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 ZINC000409134082 570141381 /nfs/dbraw/zinc/14/13/81/570141381.db2.gz VQJZIRLAPXJAAR-JOCHJYFZSA-N 0 0 483.948 4.782 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)n(CCOC)c2C)C1=O ZINC000409134744 570141787 /nfs/dbraw/zinc/14/17/87/570141787.db2.gz TWEGKOYNTITFDR-QNGOZBTKSA-N 0 0 470.591 4.694 40 30 JJEBRN C=CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O ZINC000409135346 570142000 /nfs/dbraw/zinc/14/20/00/570142000.db2.gz YOGQQALQUIMQNP-YVLHZVERSA-N 0 0 477.742 4.769 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O ZINC000409139411 570143865 /nfs/dbraw/zinc/14/38/65/570143865.db2.gz AGPVOTHCSOTXKH-VCHYOVAHSA-N 0 0 475.314 4.645 40 30 JJEBRN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000409144708 570146223 /nfs/dbraw/zinc/14/62/23/570146223.db2.gz PLVDPFRAESLTJC-BOPFTXTBSA-N 0 0 452.338 4.861 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 ZINC000409145537 570146581 /nfs/dbraw/zinc/14/65/81/570146581.db2.gz QFWYLNKFHCZXPF-NRFANRHFSA-N 0 0 498.373 4.801 40 30 JJEBRN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000409152034 570149401 /nfs/dbraw/zinc/14/94/01/570149401.db2.gz JGOJPPBOZSTLAK-OYKKKHCWSA-N 0 0 499.548 4.821 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000409155459 570150470 /nfs/dbraw/zinc/15/04/70/570150470.db2.gz REKDMYLZVFTTRK-XDHOZWIPSA-N 0 0 487.375 4.997 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OC)c1OC ZINC000409164881 570152974 /nfs/dbraw/zinc/15/29/74/570152974.db2.gz PDDMHAWPMXZIFJ-BKUYFWCQSA-N 0 0 466.559 4.724 40 30 JJEBRN CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 ZINC000409167404 570153636 /nfs/dbraw/zinc/15/36/36/570153636.db2.gz IPOVQLMOUXJIQR-LQLRGMOSSA-N 0 0 479.602 4.572 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC ZINC000409167470 570153727 /nfs/dbraw/zinc/15/37/27/570153727.db2.gz MEBVGUWBGFQZPE-SRZZPIQSSA-N 0 0 497.370 4.968 40 30 JJEBRN CN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409168453 570154051 /nfs/dbraw/zinc/15/40/51/570154051.db2.gz MOIPUTXEFCVOMK-GUYNSBPLSA-N 0 0 463.603 4.690 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O ZINC000409175476 570156561 /nfs/dbraw/zinc/15/65/61/570156561.db2.gz RQVKTMIEYZLRMK-WOJGMQOQSA-N 0 0 491.338 4.828 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br ZINC000409202617 570165946 /nfs/dbraw/zinc/16/59/46/570165946.db2.gz SEYJTRAJLBUNNY-IZISCGFUSA-N 0 0 489.819 4.743 40 30 JJEBRN C#CCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OC ZINC000409205638 570167083 /nfs/dbraw/zinc/16/70/83/570167083.db2.gz DKFXAPPEMHQKEO-UHFFFAOYSA-N 0 0 472.120 4.686 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)cc(Cl)c1OC ZINC000261365948 570169184 /nfs/dbraw/zinc/16/91/84/570169184.db2.gz WLAHZVGYAQSEDX-NRFANRHFSA-O 0 0 490.392 4.644 40 30 JJEBRN CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409211436 570170052 /nfs/dbraw/zinc/17/00/52/570170052.db2.gz NUXJKITZYTZXIJ-XKZIYDEJSA-N 0 0 480.542 4.525 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409216164 570172581 /nfs/dbraw/zinc/17/25/81/570172581.db2.gz IGUCTYGJZWPXCI-HFYOLELGSA-N 0 0 451.386 4.559 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC ZINC000409216827 570172937 /nfs/dbraw/zinc/17/29/37/570172937.db2.gz LYEYQJOMKMXJGO-HNEYUBDGSA-N 0 0 498.395 4.791 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OCC ZINC000409217923 570173316 /nfs/dbraw/zinc/17/33/16/570173316.db2.gz FTHXAQREKCOZET-SFQUDFHCSA-N 0 0 453.944 4.683 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000409223584 570175254 /nfs/dbraw/zinc/17/52/54/570175254.db2.gz GIIZSRMXGBXYKJ-VXLYETTFSA-N 0 0 476.913 4.728 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N/c1ccc(F)cc1 ZINC000409235462 570179494 /nfs/dbraw/zinc/17/94/94/570179494.db2.gz QFCKHQCHMDGXID-JTNUTMTLSA-N 0 0 493.354 4.764 40 30 JJEBRN CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N[C@@H](C)CO)n2)cc1 ZINC000328992519 570180824 /nfs/dbraw/zinc/18/08/24/570180824.db2.gz IWFKVDIEDSNYBZ-ZDUSSCGKSA-N 0 0 461.444 5.186 40 30 JJEBRN CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O ZINC000409247716 570184786 /nfs/dbraw/zinc/18/47/86/570184786.db2.gz AWCCJFKCLYJVLJ-UHFFFAOYSA-N 0 0 464.606 4.646 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C ZINC000409264066 570188124 /nfs/dbraw/zinc/18/81/24/570188124.db2.gz KMUKJNHQCIAKQW-UHFFFAOYSA-N 0 0 486.568 4.722 40 30 JJEBRN N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409275099 570189666 /nfs/dbraw/zinc/18/96/66/570189666.db2.gz IBITUJMEVKQQAP-UHFFFAOYSA-N 0 0 493.401 4.775 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1O ZINC000408535139 570189732 /nfs/dbraw/zinc/18/97/32/570189732.db2.gz YBOVDKHHDXHMSG-YBEGLDIGSA-N 0 0 480.327 4.596 40 30 JJEBRN O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Br)OCO2 ZINC000409276762 570189989 /nfs/dbraw/zinc/18/99/89/570189989.db2.gz WBQZEGVXOKYCQY-UHFFFAOYSA-N 0 0 454.324 4.818 40 30 JJEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O ZINC000408535851 570190215 /nfs/dbraw/zinc/19/02/15/570190215.db2.gz XJDMWLACOJSKMY-ODLFYWEKSA-N 0 0 458.923 4.588 40 30 JJEBRN COc1c(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409279216 570190690 /nfs/dbraw/zinc/19/06/90/570190690.db2.gz GZHJDELPFJPPMY-UHFFFAOYSA-N 0 0 479.718 4.735 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)ccc1O ZINC000409281414 570191351 /nfs/dbraw/zinc/19/13/51/570191351.db2.gz MGSYZEGUMIJHHV-UHFFFAOYSA-N 0 0 455.470 4.805 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OC(C)C ZINC000409282124 570191541 /nfs/dbraw/zinc/19/15/41/570191541.db2.gz OUVUMCQIJLJVHI-UHFFFAOYSA-N 0 0 458.356 4.960 40 30 JJEBRN CC(C)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409282541 570191699 /nfs/dbraw/zinc/19/16/99/570191699.db2.gz PTBMCSIGBLPULU-UHFFFAOYSA-N 0 0 473.327 4.860 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OC(C)=O ZINC000409283941 570191904 /nfs/dbraw/zinc/19/19/04/570191904.db2.gz JZWPXVBDQREXHH-UHFFFAOYSA-N 0 0 492.757 4.752 40 30 JJEBRN C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409286472 570192625 /nfs/dbraw/zinc/19/26/25/570192625.db2.gz YRWGNDKNTGBOQN-UHFFFAOYSA-N 0 0 491.729 4.730 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCOCC4)cc3)cc21 ZINC000409286492 570192736 /nfs/dbraw/zinc/19/27/36/570192736.db2.gz YTOFPNQWZLQCEE-UHFFFAOYSA-N 0 0 480.524 4.537 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1OC ZINC000409287154 570192858 /nfs/dbraw/zinc/19/28/58/570192858.db2.gz YXARVRPMDYPTPL-KRWDZBQOSA-N 0 0 497.507 4.641 40 30 JJEBRN C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC ZINC000409287289 570192875 /nfs/dbraw/zinc/19/28/75/570192875.db2.gz ZXPPBVJPTCDQJD-UHFFFAOYSA-N 0 0 476.758 4.830 40 30 JJEBRN COC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409288641 570193231 /nfs/dbraw/zinc/19/32/31/570193231.db2.gz ILWRHLVFNWAECW-UHFFFAOYSA-N 0 0 487.899 4.897 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC)c3OC(C)=O)cc21 ZINC000409289101 570193392 /nfs/dbraw/zinc/19/33/92/570193392.db2.gz KVFMERAVCSONMD-UHFFFAOYSA-N 0 0 483.480 4.634 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)CC ZINC000409289540 570193523 /nfs/dbraw/zinc/19/35/23/570193523.db2.gz NJQCPAJILJJYIP-CYBMUJFWSA-N 0 0 473.327 4.689 40 30 JJEBRN C=CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cccc1OC ZINC000409290566 570193852 /nfs/dbraw/zinc/19/38/52/570193852.db2.gz ULHYIEFNGTZPKI-UHFFFAOYSA-N 0 0 470.367 4.912 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000409291339 570194000 /nfs/dbraw/zinc/19/40/00/570194000.db2.gz PMOBTAZUMHCAEI-UHFFFAOYSA-N 0 0 463.719 4.900 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OC)cc21 ZINC000409291700 570194068 /nfs/dbraw/zinc/19/40/68/570194068.db2.gz QTAQFFHNGDERQL-UHFFFAOYSA-N 0 0 470.441 4.617 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409293220 570194570 /nfs/dbraw/zinc/19/45/70/570194570.db2.gz JRHPHMOHHOLFJR-UHFFFAOYSA-N 0 0 456.340 4.567 40 30 JJEBRN COc1cc(Cl)c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409293322 570194619 /nfs/dbraw/zinc/19/46/19/570194619.db2.gz HQMHNTPUHUAZNW-UHFFFAOYSA-N 0 0 464.747 4.835 40 30 JJEBRN CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409293232 570194627 /nfs/dbraw/zinc/19/46/27/570194627.db2.gz HHQBLSFJTJGLTH-UHFFFAOYSA-N 0 0 457.372 4.629 40 30 JJEBRN CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409294778 570194953 /nfs/dbraw/zinc/19/49/53/570194953.db2.gz BXPLKUBEAXGEHO-UHFFFAOYSA-N 0 0 467.953 4.922 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC#N ZINC000409298668 570196028 /nfs/dbraw/zinc/19/60/28/570196028.db2.gz NQNKSMGTNYVDHV-UHFFFAOYSA-N 0 0 450.926 4.891 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409298348 570196057 /nfs/dbraw/zinc/19/60/57/570196057.db2.gz ZDCCAALGWNMHOO-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN C#CCOc1c(I)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000408554227 570196230 /nfs/dbraw/zinc/19/62/30/570196230.db2.gz BZMHUHDKCQKLIA-IBGZPJMESA-N 0 0 499.757 4.744 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 ZINC000409299914 570196381 /nfs/dbraw/zinc/19/63/81/570196381.db2.gz VWPSAUUAEUAYRH-UHFFFAOYSA-N 0 0 492.329 4.657 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c([N+](=O)[O-])c1 ZINC000409301358 570196776 /nfs/dbraw/zinc/19/67/76/570196776.db2.gz AWXUKELHAVHEOK-CYBMUJFWSA-N 0 0 473.327 4.689 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1 ZINC000409301359 570196830 /nfs/dbraw/zinc/19/68/30/570196830.db2.gz AWXUKELHAVHEOK-ZDUSSCGKSA-N 0 0 473.327 4.689 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1 ZINC000409303691 570197346 /nfs/dbraw/zinc/19/73/46/570197346.db2.gz HSHZOJOEYQJXCX-UHFFFAOYSA-N 0 0 492.329 4.657 40 30 JJEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000409305047 570197737 /nfs/dbraw/zinc/19/77/37/570197737.db2.gz LPBGZFMAPLFQBP-UHFFFAOYSA-N 0 0 478.474 4.801 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@@H](C)C(=O)OC ZINC000409305601 570197939 /nfs/dbraw/zinc/19/79/39/570197939.db2.gz NEZKDMLZWGYFTM-SFHVURJKSA-N 0 0 477.561 4.665 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)c(OC)c3)cc21 ZINC000409306108 570197995 /nfs/dbraw/zinc/19/79/95/570197995.db2.gz PFMKHPXHPDNDKA-UHFFFAOYSA-N 0 0 483.480 4.634 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409306302 570198000 /nfs/dbraw/zinc/19/80/00/570198000.db2.gz OWKDDCPQSYDBPR-KRWDZBQOSA-N 0 0 492.532 4.565 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409314107 570199769 /nfs/dbraw/zinc/19/97/69/570199769.db2.gz FDERXLBJHZQCKG-UHFFFAOYSA-N 0 0 459.731 4.549 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)=O ZINC000409314740 570199941 /nfs/dbraw/zinc/19/99/41/570199941.db2.gz HCGUAEMEDILTKJ-UHFFFAOYSA-N 0 0 492.757 4.581 40 30 JJEBRN C=CCn1c(CCCCCCC)nnc1S[C@@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000408560160 570200261 /nfs/dbraw/zinc/20/02/61/570200261.db2.gz CDDMJDGEMXFXEJ-IBGZPJMESA-N 0 0 474.671 4.834 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C ZINC000409317958 570200561 /nfs/dbraw/zinc/20/05/61/570200561.db2.gz SWESQGRXGMEFLN-INIZCTEOSA-N 0 0 483.410 4.700 40 30 JJEBRN CCCCCCCc1nnc(S[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1CC ZINC000408560812 570200702 /nfs/dbraw/zinc/20/07/02/570200702.db2.gz PFQIPDLNGWFHLH-SFHVURJKSA-N 0 0 462.660 4.668 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C ZINC000409319514 570200886 /nfs/dbraw/zinc/20/08/86/570200886.db2.gz HMCHKVMRNSSKKY-CQSZACIVSA-N 0 0 459.388 4.619 40 30 JJEBRN N#CCOc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1 ZINC000409320755 570201132 /nfs/dbraw/zinc/20/11/32/570201132.db2.gz CHFGBVQDLCHGFT-UHFFFAOYSA-N 0 0 465.351 4.991 40 30 JJEBRN CC(C)(C)C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1 ZINC000408562834 570201964 /nfs/dbraw/zinc/20/19/64/570201964.db2.gz DUTFHFXSTYYDCY-QGZVFWFLSA-N 0 0 486.384 4.504 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Br ZINC000408565548 570203305 /nfs/dbraw/zinc/20/33/05/570203305.db2.gz CJCZAXCUXUTARP-FQEVSTJZSA-N 0 0 487.379 4.769 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Br ZINC000408565549 570203369 /nfs/dbraw/zinc/20/33/69/570203369.db2.gz CJCZAXCUXUTARP-HXUWFJFHSA-N 0 0 487.379 4.769 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccn4)o3)sc2C1 ZINC000408580434 570206601 /nfs/dbraw/zinc/20/66/01/570206601.db2.gz BUQFZIJITVVKSV-CYBMUJFWSA-N 0 0 453.593 4.947 40 30 JJEBRN COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000408587845 570208459 /nfs/dbraw/zinc/20/84/59/570208459.db2.gz HKWAFGRIKGVGQQ-ZGPJVUARSA-N 0 0 472.928 4.583 40 30 JJEBRN C=CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC ZINC000408588732 570208648 /nfs/dbraw/zinc/20/86/48/570208648.db2.gz CJLHOVPTTDHHRF-CIAFOILYSA-N 0 0 482.274 4.714 40 30 JJEBRN CS(=O)(=O)OCC(COS(C)(=O)=O)C(c1cccc2ccccc21)c1cccc2ccccc21 ZINC000001600047 194129159 /nfs/dbraw/zinc/12/91/59/194129159.db2.gz IYNORUAGNYDZFI-UHFFFAOYSA-N 0 0 498.622 4.694 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000003631390 194344355 /nfs/dbraw/zinc/34/43/55/194344355.db2.gz FFDBPDWHVJDZLB-LZGLPUDESA-N 0 0 475.541 4.655 40 30 JJEBRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978117 194368167 /nfs/dbraw/zinc/36/81/67/194368167.db2.gz YJXDGWUNRYLINJ-BHAPSIHVSA-N 0 0 482.573 4.561 40 30 biogenic,in-vitro JJEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccc(OC(F)(F)F)cc4)c23)c1 ZINC000004237453 194385853 /nfs/dbraw/zinc/38/58/53/194385853.db2.gz PAARREBIIRZOTJ-PKOBYXMFSA-N 0 0 494.473 4.937 40 30 biogenic,in-vitro JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F ZINC000004762002 194396085 /nfs/dbraw/zinc/39/60/85/194396085.db2.gz UCECTPQPSJGOAW-PNDGYVOYSA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC ZINC000004765654 194397110 /nfs/dbraw/zinc/39/71/10/194397110.db2.gz MSFXWHOCPARKPN-XTZPKPCCSA-N 0 0 481.589 4.574 40 30 JJEBRN CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(OC(F)F)cc1 ZINC000012623794 195058440 /nfs/dbraw/zinc/05/84/40/195058440.db2.gz RPDOEXPXJBYYKR-OLVWKKFLSA-N 0 0 495.523 4.814 40 30 JJEBRN COc1cccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1 ZINC000012648271 195074718 /nfs/dbraw/zinc/07/47/18/195074718.db2.gz JODKTDMSNDRKJF-OEAKJJBVSA-N 0 0 474.926 4.894 40 30 JJEBRN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 ZINC000012631953 195064067 /nfs/dbraw/zinc/06/40/67/195064067.db2.gz WKLXVZJPTSZBDU-DVCONVQISA-N 0 0 493.370 4.580 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000059402196 195398916 /nfs/dbraw/zinc/39/89/16/195398916.db2.gz PLACSIGINXCYCV-XKZIYDEJSA-N 0 0 489.897 4.793 40 30 JJEBRN CCc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000102923650 130393931 /nfs/dbraw/zinc/39/39/31/130393931.db2.gz XTAQZKMVNAJLHL-BYCLXTJYSA-N 0 0 473.598 4.641 40 30 JJEBRN CCOc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccc(C#N)cc2)cc1 ZINC000102960001 130427577 /nfs/dbraw/zinc/42/75/77/130427577.db2.gz FGTLWZZGBIBGTQ-COPFFGQDSA-N 0 0 495.564 4.932 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000026642370 518825889 /nfs/dbraw/zinc/82/58/89/518825889.db2.gz TUIAFGGUPXARAH-QJOMJCCJSA-N 0 0 485.627 4.865 40 30 JJEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002728911 518853208 /nfs/dbraw/zinc/85/32/08/518853208.db2.gz LWVPPCZVYGLYAP-KRWDZBQOSA-N 0 0 464.374 4.519 40 30 JJEBRN CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)cc1 ZINC000036629098 519014732 /nfs/dbraw/zinc/01/47/32/519014732.db2.gz QHKDBFCDKAZUJK-KPKJPENVSA-N 0 0 485.544 4.885 40 30 JJEBRN C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccccc1Cl ZINC000041082423 519123771 /nfs/dbraw/zinc/12/37/71/519123771.db2.gz GDWQKKKYKOTIOY-AUHQHGMUSA-N 0 0 493.947 4.985 40 30 JJEBRN C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S ZINC000016768716 519183548 /nfs/dbraw/zinc/18/35/48/519183548.db2.gz NJNNEXJPAIJAAZ-UHFFFAOYSA-N 0 0 457.987 4.821 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1-c1cccnc1 ZINC000015022754 519228977 /nfs/dbraw/zinc/22/89/77/519228977.db2.gz HIRGPBLXOYNTAI-UHFFFAOYSA-N 0 0 497.646 4.764 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000006074044 519369276 /nfs/dbraw/zinc/36/92/76/519369276.db2.gz AXNLABOGSQCXJJ-DNVJHFABSA-N 0 0 460.343 4.987 40 30 JJEBRN CCOCCN1C(=O)/C(=C\c2cn(CC(=O)OCC)c3ccccc23)S/C1=N\c1ccccc1 ZINC000018188951 519910831 /nfs/dbraw/zinc/91/08/31/519910831.db2.gz KKTTVECDGQWYSX-BVGVAWRYSA-N 0 0 477.586 4.845 40 30 JJEBRN CCCCCCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1ccccc1 ZINC000016638185 520077277 /nfs/dbraw/zinc/07/72/77/520077277.db2.gz LPUPYPBAURZXGP-MCMRFMRISA-N 0 0 453.608 4.914 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000000781339 520497854 /nfs/dbraw/zinc/49/78/54/520497854.db2.gz JGMJONOJAJJJIT-FYSMJZIKSA-N 0 0 453.560 4.690 40 30 JJEBRN CCOc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1O ZINC000012482727 520642850 /nfs/dbraw/zinc/64/28/50/520642850.db2.gz IEGFPCGRYOXMLQ-YDZHTSKRSA-N 0 0 490.925 4.599 40 30 JJEBRN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O ZINC000009762401 520785879 /nfs/dbraw/zinc/78/58/79/520785879.db2.gz BEQQSKJCJFDMOE-ZPDQPEGFSA-N 0 0 456.926 4.675 40 30 JJEBRN CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1 ZINC000016678504 520885384 /nfs/dbraw/zinc/88/53/84/520885384.db2.gz JBIDVTQGKUJOSB-LCUIJRPUSA-N 0 0 486.488 4.873 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009312614 521176354 /nfs/dbraw/zinc/17/63/54/521176354.db2.gz HCYYIRCJIHTTLP-GGLGADRISA-N 0 0 473.529 4.651 40 30 JJEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N ZINC000006089451 521390009 /nfs/dbraw/zinc/39/00/09/521390009.db2.gz KFIXGTXNXIYOSZ-UHFFFAOYSA-N 0 0 483.571 4.595 40 30 JJEBRN CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1c(C)cc(C)cc1Cl ZINC000003302878 521429935 /nfs/dbraw/zinc/42/99/35/521429935.db2.gz GNXPDLDDIWKYSY-YSURURNPSA-N 0 0 479.986 4.898 40 30 JJEBRN CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000006147650 521509707 /nfs/dbraw/zinc/50/97/07/521509707.db2.gz FDAJWLWMCKCSCQ-NHLBNVDOSA-N 0 0 467.616 4.522 40 30 JJEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000020608966 521533042 /nfs/dbraw/zinc/53/30/42/521533042.db2.gz KVPKRYZWONYEAT-MQPOEVEDSA-N 0 0 451.470 4.694 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 ZINC000034695162 521710134 /nfs/dbraw/zinc/71/01/34/521710134.db2.gz RLEJERCRTRWKFV-HNKPZJSLSA-N 0 0 485.646 4.719 40 30 JJEBRN COc1cc(/C=C/c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc(OC)c1OC ZINC000016768462 521943852 /nfs/dbraw/zinc/94/38/52/521943852.db2.gz WRMKIEFPMATSBF-BQYQJAHWSA-N 0 0 480.952 4.722 40 30 JJEBRN COc1cc(/C=N/OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC(F)F ZINC000021192083 521997824 /nfs/dbraw/zinc/99/78/24/521997824.db2.gz SPZOSFQQDZKWEU-HRXXRIAWSA-N 0 0 497.498 4.777 40 30 JJEBRN COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C/C(C)=C\c3ccccc3)SC2=S)C(C)=O)cc1 ZINC000008665217 524450646 /nfs/dbraw/zinc/45/06/46/524450646.db2.gz BCAAHXOACTWCSQ-UBUYBLSVSA-N 0 0 478.595 4.954 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc(F)cc1 ZINC000003639955 524804589 /nfs/dbraw/zinc/80/45/89/524804589.db2.gz IRMLWEGRMXBQEL-NUANOYTQSA-N 0 0 491.559 4.918 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccs1 ZINC000035961634 524805809 /nfs/dbraw/zinc/80/58/09/524805809.db2.gz YTFQSSCJKLUBAS-FIAZIHOUSA-N 0 0 479.598 4.841 40 30 JJEBRN Cc1cc(I)cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000016269512 525011687 /nfs/dbraw/zinc/01/16/87/525011687.db2.gz UKTZTFUJQUWFCY-KEBDBYFISA-N 0 0 473.698 4.788 40 30 JJEBRN Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000009262888 525083588 /nfs/dbraw/zinc/08/35/88/525083588.db2.gz FIMSURPGNXQAAE-NLETVWIESA-N 0 0 463.603 4.615 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006015651 525385074 /nfs/dbraw/zinc/38/50/74/525385074.db2.gz CMIMDTTZXYBKNC-BVZFJXPGSA-N 0 0 455.514 4.684 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C(\CSc2nc3ccccc3o2)c2ccc(C)cc2O)cc1 ZINC000016310050 525513035 /nfs/dbraw/zinc/51/30/35/525513035.db2.gz KGAGRWIZEJBFDU-LKUDQCMESA-N 0 0 467.572 4.625 40 30 JJEBRN C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840754 525934021 /nfs/dbraw/zinc/93/40/21/525934021.db2.gz PYOFJTDJOUVYQV-MRAHTYGOSA-N 0 0 488.698 4.579 40 30 biogenic,in-vitro JJEBRN Cc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 ZINC000016291701 526014709 /nfs/dbraw/zinc/01/47/09/526014709.db2.gz IXNAZXBODDOIGW-CCEZHUSRSA-N 0 0 467.916 4.960 40 30 JJEBRN O=S(=O)(/N=C1\C=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C=C1Cl)c1ccc(Cl)cc1 ZINC000011565542 527160341 /nfs/dbraw/zinc/16/03/41/527160341.db2.gz BPXFEYZEPIFXQH-FUVIEMGBSA-N 0 0 489.789 4.646 40 30 JJEBRN O=C(/C=C/c1cccs1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 ZINC000015906604 527640130 /nfs/dbraw/zinc/64/01/30/527640130.db2.gz KJOLARBFTLFLNA-FAUWKVAPSA-N 0 0 471.323 4.795 40 30 JJEBRN Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1 ZINC000000887855 553826367 /nfs/dbraw/zinc/82/63/67/553826367.db2.gz AJISMQLBPBAPNE-UHFFFAOYSA-N 0 0 455.543 4.757 40 30 JJEBRN O=C1C(Br)=C(Oc2ccccc2)C(=O)C(Br)=C1Oc1ccccc1 ZINC000001603224 553980514 /nfs/dbraw/zinc/98/05/14/553980514.db2.gz JQWYTWHXWJOWRP-UHFFFAOYSA-N 0 0 450.082 4.509 40 30 JJEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(Cl)cc2Cl)C1=S ZINC000002728963 554313803 /nfs/dbraw/zinc/31/38/03/554313803.db2.gz UAKMMLYREFCWMD-LJQANCHMSA-N 0 0 480.392 4.688 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000006280976 554525061 /nfs/dbraw/zinc/52/50/61/554525061.db2.gz FEGLSYAYNQOKHR-AFMDSPMNSA-N 0 0 469.541 4.992 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCc1ccccn1)c(=O)c1ccccc14 ZINC000008792584 554686234 /nfs/dbraw/zinc/68/62/34/554686234.db2.gz ZCNYRMQURXTURD-UHFFFAOYSA-N 0 0 488.547 4.801 40 30 biogenic JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O ZINC000009258974 555034322 /nfs/dbraw/zinc/03/43/22/555034322.db2.gz RIZIJICSZBZHMH-WOJGMQOQSA-N 0 0 473.304 4.606 40 30 JJEBRN COc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1 ZINC000013562170 555496222 /nfs/dbraw/zinc/49/62/22/555496222.db2.gz OSEMTBZFAUSVMB-ORIPQNMZSA-N 0 0 492.645 4.796 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013567241 555504439 /nfs/dbraw/zinc/50/44/39/555504439.db2.gz LJZOVXJXSYOFEA-YHAMSUFESA-N 0 0 473.573 4.816 40 30 JJEBRN C=CCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 ZINC000013584586 555522434 /nfs/dbraw/zinc/52/24/34/555522434.db2.gz LMBOKNMAMOZNFL-UHFFFAOYSA-N 0 0 479.421 4.795 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)Oc1ccccc1 ZINC000013849966 555634263 /nfs/dbraw/zinc/63/42/63/555634263.db2.gz DAGIAOWYWDJDPM-HNNXBMFYSA-N 0 0 467.620 4.981 40 30 JJEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000014091469 555685021 /nfs/dbraw/zinc/68/50/21/555685021.db2.gz HMJDQTSKNHOVCQ-UHFFFAOYSA-N 0 0 496.658 4.903 40 30 JJEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000020190060 555691183 /nfs/dbraw/zinc/69/11/83/555691183.db2.gz NONKJJDOEACDMI-YRSQORNKSA-N 0 0 495.616 4.964 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000014133331 555701256 /nfs/dbraw/zinc/70/12/56/555701256.db2.gz BUWYDXQWTUJMGP-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133822 555702092 /nfs/dbraw/zinc/70/20/92/555702092.db2.gz IZUNPGRYZCSIMV-NRFANRHFSA-N 0 0 484.025 4.975 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C ZINC000014134133 555702119 /nfs/dbraw/zinc/70/21/19/555702119.db2.gz DWRZCLDAGIZQJC-UHFFFAOYSA-N 0 0 490.416 4.740 40 30 JJEBRN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133881 555702134 /nfs/dbraw/zinc/70/21/34/555702134.db2.gz CPTVCRZUTIPETO-JOCHJYFZSA-N 0 0 498.052 4.653 40 30 JJEBRN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133882 555702166 /nfs/dbraw/zinc/70/21/66/555702166.db2.gz CPTVCRZUTIPETO-QFIPXVFZSA-N 0 0 498.052 4.653 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1 ZINC000014195089 555728840 /nfs/dbraw/zinc/72/88/40/555728840.db2.gz FSKRXOGVQTXWCR-QGZVFWFLSA-N 0 0 454.615 4.671 40 30 JJEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] ZINC000014271505 555766698 /nfs/dbraw/zinc/76/66/98/555766698.db2.gz XLRNVZWIZUXUEW-CYBMUJFWSA-N 0 0 472.592 4.814 40 30 JJEBRN CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCS/C2=N\c2ccccc2)ccc1Cl ZINC000014358679 555797811 /nfs/dbraw/zinc/79/78/11/555797811.db2.gz VMWMSSJAYLPFCU-LNVKXUELSA-N 0 0 466.028 4.637 40 30 JJEBRN C#CCn1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014408360 555809250 /nfs/dbraw/zinc/80/92/50/555809250.db2.gz PEJKUSAKXGWZQP-JUXURWKPSA-N 0 0 455.517 4.501 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC ZINC000014413790 555813251 /nfs/dbraw/zinc/81/32/51/555813251.db2.gz FBVWPXWYXWWSGI-BOPFTXTBSA-N 0 0 457.885 4.930 40 30 JJEBRN O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(F)cc3)cc1)C1=C(CCCC1=O)O2 ZINC000015225259 555886753 /nfs/dbraw/zinc/88/67/53/555886753.db2.gz AHTPONXIOUKKDT-UHFFFAOYSA-N 0 0 468.502 4.721 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000012529145 555998501 /nfs/dbraw/zinc/99/85/01/555998501.db2.gz GFJORADMJCNNOP-DHRITJCHSA-N 0 0 494.451 4.869 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c(C)c1 ZINC000012561320 556054441 /nfs/dbraw/zinc/05/44/41/556054441.db2.gz MQNBFLPPYMGREI-AFUMVMLFSA-N 0 0 463.519 4.940 40 30 JJEBRN COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 ZINC000012562568 556056668 /nfs/dbraw/zinc/05/66/68/556056668.db2.gz GXANALOTMUHZBT-OEAKJJBVSA-N 0 0 474.926 4.894 40 30 JJEBRN COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 ZINC000012563900 556059142 /nfs/dbraw/zinc/05/91/42/556059142.db2.gz SODPNFQYMYOEOW-KOEQRZSOSA-N 0 0 498.561 4.866 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2Cl)cc1OC ZINC000015920284 556067596 /nfs/dbraw/zinc/06/75/96/556067596.db2.gz VAZCQBJSCLHWMS-JOCHJYFZSA-N 0 0 467.905 4.771 40 30 JJEBRN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920266 556067606 /nfs/dbraw/zinc/06/76/06/556067606.db2.gz AZTNKKVFBKTLML-XMMPIXPASA-N 0 0 493.581 4.985 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3OC)c2c1 ZINC000015920328 556067797 /nfs/dbraw/zinc/06/77/97/556067797.db2.gz VIMCUYKZKHBCKQ-XMMPIXPASA-N 0 0 472.497 4.599 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920343 556068199 /nfs/dbraw/zinc/06/81/99/556068199.db2.gz JVKKAZMBQAGEOE-VWLOTQADSA-N 0 0 486.524 4.989 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccco3)c2c1 ZINC000015920434 556068728 /nfs/dbraw/zinc/06/87/28/556068728.db2.gz AXYCMTMAOCYSER-XMMPIXPASA-N 0 0 456.498 4.899 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 ZINC000015922017 556069176 /nfs/dbraw/zinc/06/91/76/556069176.db2.gz VLAKMHBZCWZJAQ-UHFFFAOYSA-N 0 0 494.565 4.981 40 30 JJEBRN O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)cc1)C1=C(CCCC1=O)O2 ZINC000015922018 556069185 /nfs/dbraw/zinc/06/91/85/556069185.db2.gz MGVNXGKAUKSFAC-UHFFFAOYSA-N 0 0 450.512 4.582 40 30 JJEBRN N#CCN(/N=N/c1ccc(I)cc1)c1ccc(I)cc1 ZINC000016400502 556137748 /nfs/dbraw/zinc/13/77/48/556137748.db2.gz UXSLPZPFZRBCIB-VHEBQXMUSA-N 0 0 488.070 4.925 40 30 JJEBRN CCOc1ccc(N2C(=O)C(=NNc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000016981981 556195168 /nfs/dbraw/zinc/19/51/68/556195168.db2.gz PAYAZWGIASLFSB-NFFVHWSESA-N 0 0 488.569 4.535 40 30 JJEBRN O=C(/C=C\c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 ZINC000017213589 556242251 /nfs/dbraw/zinc/24/22/51/556242251.db2.gz IVWIVEDYHIYVKO-NVNXTCNLSA-N 0 0 460.961 4.964 40 30 JJEBRN C=CCOC(=O)[C@H]1[C@@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl ZINC000017283904 556250501 /nfs/dbraw/zinc/25/05/01/556250501.db2.gz CJKWEXMFQPNNTL-YHIXANTKSA-N 0 0 468.975 4.523 40 30 JJEBRN C=CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=Cc1ccc(N(C)C)cc1 ZINC000027460846 556278653 /nfs/dbraw/zinc/27/86/53/556278653.db2.gz TUYKFUHKRFOVFR-JBNYBAIFSA-N 0 0 474.630 4.724 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)Nc2ccc(F)cc2)n1 ZINC000018077266 556283893 /nfs/dbraw/zinc/28/38/93/556283893.db2.gz PZUVAZKEWUDVGP-UHFFFAOYSA-N 0 0 463.492 4.685 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)C=Cc2ccccc2)n1 ZINC000018077248 556283900 /nfs/dbraw/zinc/28/39/00/556283900.db2.gz IKKKHINYOOAPTH-DHZHZOJOSA-N 0 0 456.525 4.554 40 30 JJEBRN Clc1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 ZINC000030295664 556364934 /nfs/dbraw/zinc/36/49/34/556364934.db2.gz CFSWEKOVCAZFGH-QQXSKIMKSA-N 0 0 475.940 4.811 40 30 JJEBRN CCc1nnc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)s1 ZINC000030823044 556375451 /nfs/dbraw/zinc/37/54/51/556375451.db2.gz DPNGAYWRWZTADA-QFIPXVFZSA-N 0 0 465.604 4.781 40 30 JJEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504392 556438930 /nfs/dbraw/zinc/43/89/30/556438930.db2.gz FDBPJRXLRTZVTL-WNJSPFFUSA-N 0 0 458.605 4.517 40 30 JJEBRN Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000032635245 556456771 /nfs/dbraw/zinc/45/67/71/556456771.db2.gz ZITLZXIYXJGHNC-JCUXVAABSA-N 0 0 499.496 4.638 40 30 JJEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br ZINC000032786311 556493978 /nfs/dbraw/zinc/49/39/78/556493978.db2.gz VJYRWKNNHKVDFG-UHFFFAOYSA-N 0 0 479.350 4.826 40 30 JJEBRN CCCCCCCCNC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 ZINC000008440588 569590060 /nfs/dbraw/zinc/59/00/60/569590060.db2.gz SXPWDRWOCRTUDU-UQUMJBAASA-N 0 0 465.631 4.708 40 30 JJEBRN Fc1ccccc1COc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000059418329 569603127 /nfs/dbraw/zinc/60/31/27/569603127.db2.gz VUZIPOXQBZXWDF-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN CCOc1c(Br)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1OC ZINC000059474908 569604667 /nfs/dbraw/zinc/60/46/67/569604667.db2.gz XRABOWSLYGEXDB-RPPGKUMJSA-N 0 0 479.330 4.738 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000033747527 569633448 /nfs/dbraw/zinc/63/34/48/569633448.db2.gz XDTDQRAECGWWCF-QHCPKHFHSA-N 0 0 478.618 4.883 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000033834339 569636090 /nfs/dbraw/zinc/63/60/90/569636090.db2.gz HXJHCWJNVLFCEK-LAMXGVLKSA-N 0 0 473.569 4.920 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000033834450 569636198 /nfs/dbraw/zinc/63/61/98/569636198.db2.gz FZFMJVMXSXMZIG-CFJRQAHESA-N 0 0 493.625 4.749 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(F)c2)cc1OC ZINC000035147133 569675780 /nfs/dbraw/zinc/67/57/80/569675780.db2.gz WSIYZWPAZNMHMO-RUZDIDTESA-N 0 0 475.516 4.972 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035147222 569675863 /nfs/dbraw/zinc/67/58/63/569675863.db2.gz RRZQVVIFJGSKSD-IDRNJTBQSA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147216 569675954 /nfs/dbraw/zinc/67/59/54/569675954.db2.gz OLDQIHSANGXHSK-OZQZAAJESA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035147513 569676077 /nfs/dbraw/zinc/67/60/77/569676077.db2.gz OZDZICVOARSEIM-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@H]3c3ccccn3)c2c1 ZINC000035164112 569676483 /nfs/dbraw/zinc/67/64/83/569676483.db2.gz LHOVVPGYTIOOMB-QDBZKISHSA-N 0 0 479.536 4.792 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035164949 569676807 /nfs/dbraw/zinc/67/68/07/569676807.db2.gz XOBTWTVOTGDDCB-VWLOTQADSA-N 0 0 468.509 4.703 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035164951 569676840 /nfs/dbraw/zinc/67/68/40/569676840.db2.gz RQUDRVHGCJQOPR-RUZDIDTESA-N 0 0 468.509 4.703 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000085902345 569716450 /nfs/dbraw/zinc/71/64/50/569716450.db2.gz ZJCXWOWYLYXMPD-DNFHLZIFSA-N 0 0 465.638 4.784 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3ccco3)C1=O)CCCC2 ZINC000090443181 569720781 /nfs/dbraw/zinc/72/07/81/569720781.db2.gz PEKOAXRGSBGSSR-NJYVYQBISA-N 0 0 479.945 4.796 40 30 JJEBRN COc1ccc(C)cc1/N=C1\SCC(C)(C)N1C(=O)COc1ccc2c(C)cc(=O)oc2c1 ZINC000097980290 569748333 /nfs/dbraw/zinc/74/83/33/569748333.db2.gz XTPYZKNBQFHQGE-LCUIJRPUSA-N 0 0 466.559 4.839 40 30 JJEBRN C/C(NCCc1ccccc1)=C1/C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000100243048 569756201 /nfs/dbraw/zinc/75/62/01/569756201.db2.gz JGYMWUOTABSYRX-GXLIRQFNSA-N 0 0 463.581 4.969 40 30 JJEBRN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000100524703 569763510 /nfs/dbraw/zinc/76/35/10/569763510.db2.gz YZUMVGMDDURCNP-ARGSHCIWSA-N 0 0 475.486 4.584 40 30 JJEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(F)cc1 ZINC000100992098 569778742 /nfs/dbraw/zinc/77/87/42/569778742.db2.gz QCULWFUIOKFHHZ-OVJLLXBISA-N 0 0 462.344 4.735 40 30 JJEBRN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036628858 569779193 /nfs/dbraw/zinc/77/91/93/569779193.db2.gz DPLFAOIWAVEUAS-JXMROGBWSA-N 0 0 453.329 4.986 40 30 JJEBRN CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4F)CC3)o2)cc1 ZINC000036629244 569779349 /nfs/dbraw/zinc/77/93/49/569779349.db2.gz FVJJMEZOJUBGFE-JLHYYAGUSA-N 0 0 488.563 4.881 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314431 569792523 /nfs/dbraw/zinc/79/25/23/569792523.db2.gz PZNOTSVDWLKGLB-XWGOGYMWSA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316832 569792847 /nfs/dbraw/zinc/79/28/47/569792847.db2.gz LJZKLHPSFRBXLX-MALQWJOCSA-N 0 0 494.988 4.931 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317539 569793104 /nfs/dbraw/zinc/79/31/04/569793104.db2.gz GFBSSNSOABNTRK-ZLRXHDJFSA-N 0 0 498.670 4.837 40 30 JJEBRN CCCCCCCCn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000101463485 569798488 /nfs/dbraw/zinc/79/84/88/569798488.db2.gz RWOKQWBHZITLCT-UHFFFAOYSA-N 0 0 467.614 4.588 40 30 JJEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC(F)(F)Cl)cc1 ZINC000101586621 569801553 /nfs/dbraw/zinc/80/15/53/569801553.db2.gz CHOSNIIZBOBXBQ-DYLSKWRDSA-N 0 0 483.924 4.843 40 30 JJEBRN COc1ccc(N2C(=O)C(=NNc3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000104142347 569841969 /nfs/dbraw/zinc/84/19/69/569841969.db2.gz BSODCYLLIMSXJG-MEFGMAGPSA-N 0 0 478.961 4.790 40 30 JJEBRN CCOc1ccc(N2C(=O)C(=NNc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000104142299 569841981 /nfs/dbraw/zinc/84/19/81/569841981.db2.gz PAYAZWGIASLFSB-WEMUOSSPSA-N 0 0 488.569 4.535 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N ZINC000106732634 569855299 /nfs/dbraw/zinc/85/52/99/569855299.db2.gz VTJOMMMYQWDRIY-UNOMPAQXSA-N 0 0 473.348 4.987 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000107641011 569856880 /nfs/dbraw/zinc/85/68/80/569856880.db2.gz JCVYMEMGUMUGSA-GOSISDBHSA-N 0 0 493.633 4.818 40 30 JJEBRN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)S2)cc1 ZINC000111506575 569861014 /nfs/dbraw/zinc/86/10/14/569861014.db2.gz JECLQDBMVNHRLS-UDWIEESQSA-N 0 0 478.486 4.691 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118913555 569862900 /nfs/dbraw/zinc/86/29/00/569862900.db2.gz BYJDUENKXSXEDR-WWPDZBOWSA-N 0 0 456.652 4.953 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118913557 569862902 /nfs/dbraw/zinc/86/29/02/569862902.db2.gz BYJDUENKXSXEDR-YFDFQNQBSA-N 0 0 456.652 4.953 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000169693490 569871464 /nfs/dbraw/zinc/87/14/64/569871464.db2.gz ZZTRMSHAVDWZQF-DXFKNONWSA-N 0 0 480.388 4.948 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000169693524 569871472 /nfs/dbraw/zinc/87/14/72/569871472.db2.gz GZDYJSCEGYKXBI-JGAQIPAXSA-N 0 0 479.495 4.660 40 30 JJEBRN C=CCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000216833746 569879686 /nfs/dbraw/zinc/87/96/86/569879686.db2.gz AHYMEOCNIBUALY-UHFFFAOYSA-N 0 0 452.288 4.920 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1 ZINC000222876854 569893277 /nfs/dbraw/zinc/89/32/77/569893277.db2.gz GAGGBBSNLQRSBZ-UHFFFAOYSA-N 0 0 459.571 4.922 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl ZINC000223241986 569904677 /nfs/dbraw/zinc/90/46/77/569904677.db2.gz ONVBUEUTPOZLMD-VWLOTQADSA-N 0 0 493.003 4.670 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccccc1F ZINC000408594075 569965269 /nfs/dbraw/zinc/96/52/69/569965269.db2.gz FDHRKVHNERTFMI-UHFFFAOYSA-N 0 0 454.527 4.568 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000408594058 569965271 /nfs/dbraw/zinc/96/52/71/569965271.db2.gz DVZRJYYWKFNFMA-UHFFFAOYSA-N 0 0 490.585 4.944 40 30 JJEBRN C=CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OCC ZINC000408595709 569966400 /nfs/dbraw/zinc/96/64/00/569966400.db2.gz MODHCAGLQBDNFH-YDZHTSKRSA-N 0 0 462.287 4.677 40 30 JJEBRN CC(C)COc1ccccc1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408599377 569968153 /nfs/dbraw/zinc/96/81/53/569968153.db2.gz GUNFYJJKCUADDU-WPWMEQJKSA-N 0 0 453.550 4.683 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(=O)OC(C)C ZINC000408604140 569970249 /nfs/dbraw/zinc/97/02/49/569970249.db2.gz SWXRZZFSPWUQMI-CIAFOILYSA-N 0 0 454.548 4.534 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000408610486 569972478 /nfs/dbraw/zinc/97/24/78/569972478.db2.gz RGQXAFYXLSBGLR-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702369 570022378 /nfs/dbraw/zinc/02/23/78/570022378.db2.gz AFVDWKURTZULMZ-JOCHJYFZSA-N 0 0 473.953 4.838 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1Cl ZINC000408702482 570022478 /nfs/dbraw/zinc/02/24/78/570022478.db2.gz FIFWPJDIIRRXAR-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702621 570022607 /nfs/dbraw/zinc/02/26/07/570022607.db2.gz LVPNVPNZTMRFFT-OAQYLSRUSA-N 0 0 471.937 4.520 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000408702715 570022792 /nfs/dbraw/zinc/02/27/92/570022792.db2.gz PCMCOCAXIPIEKO-HXUWFJFHSA-N 0 0 458.352 4.843 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000225861444 570025280 /nfs/dbraw/zinc/02/52/80/570025280.db2.gz PAINRZSIMKTRNI-UHFFFAOYSA-N 0 0 488.660 4.575 40 30 JJEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S1 ZINC000408721024 570026646 /nfs/dbraw/zinc/02/66/46/570026646.db2.gz IFUWRZQKLVCRBY-NDENLUEZSA-N 0 0 451.460 4.764 40 30 JJEBRN CNc1nc(NN=Cc2cc(Cl)cc(Cl)c2OCc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408735853 570030372 /nfs/dbraw/zinc/03/03/72/570030372.db2.gz XLGZDUBOPCUAQO-CCVNUDIWSA-N 0 0 494.386 4.833 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226030154 570033405 /nfs/dbraw/zinc/03/34/05/570033405.db2.gz HLYBVGLMFLQKHJ-UHFFFAOYSA-N 0 0 474.369 4.695 40 30 JJEBRN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)c(C)c1 ZINC000226033498 570033617 /nfs/dbraw/zinc/03/36/17/570033617.db2.gz QNJBUFNFLXTCBE-UHFFFAOYSA-N 0 0 487.625 4.997 40 30 JJEBRN O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1 ZINC000408750782 570034104 /nfs/dbraw/zinc/03/41/04/570034104.db2.gz RPMKUIWTPRPZPR-YVNNLAQVSA-N 0 0 472.255 4.686 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc(F)c1 ZINC000408750977 570034200 /nfs/dbraw/zinc/03/42/00/570034200.db2.gz UWDMZQCPEOMRMK-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(I)o1 ZINC000408751649 570034383 /nfs/dbraw/zinc/03/43/83/570034383.db2.gz BCVXKDXHASLDET-XFFZJAGNSA-N 0 0 475.105 4.538 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O ZINC000408753864 570034972 /nfs/dbraw/zinc/03/49/72/570034972.db2.gz RBOGPVCFQZTZOL-MKMNVTDBSA-N 0 0 484.715 4.617 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000226063734 570035201 /nfs/dbraw/zinc/03/52/01/570035201.db2.gz XZVBPXXYLMMYMU-UHFFFAOYSA-N 0 0 488.396 4.889 40 30 JJEBRN CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1 ZINC000226080689 570036540 /nfs/dbraw/zinc/03/65/40/570036540.db2.gz AQUCXPKSRPXVOD-UHFFFAOYSA-N 0 0 499.976 4.623 40 30 JJEBRN CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O ZINC000408760283 570036639 /nfs/dbraw/zinc/03/66/39/570036639.db2.gz WCKLRABZULJEBQ-SXGWCWSVSA-N 0 0 451.729 4.919 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)S2)cc1 ZINC000408762056 570037015 /nfs/dbraw/zinc/03/70/15/570037015.db2.gz MQSVIXIIVAYFNX-STZFKDTASA-N 0 0 495.538 4.563 40 30 JJEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Br ZINC000408765029 570037788 /nfs/dbraw/zinc/03/77/88/570037788.db2.gz YTHIOYPBWGKIBV-WSDLNYQXSA-N 0 0 485.250 4.931 40 30 JJEBRN COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 ZINC000408803016 570046363 /nfs/dbraw/zinc/04/63/63/570046363.db2.gz KJPMOTFMCFYTAV-UHFFFAOYSA-N 0 0 479.763 4.776 40 30 JJEBRN C#CCOc1ccc2ccccc2c1[C@H]([C@@H]1C(=O)CC(C)(C)C[C@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O ZINC000408813116 570049660 /nfs/dbraw/zinc/04/96/60/570049660.db2.gz FESZAQJOVAIUOY-ZEZSPSJXSA-N 0 0 476.613 4.668 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000408818324 570051169 /nfs/dbraw/zinc/05/11/69/570051169.db2.gz NSWKHNWMJACXQX-ZHZULCJRSA-N 0 0 453.516 4.607 40 30 JJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(Cl)c1 ZINC000408829693 570052622 /nfs/dbraw/zinc/05/26/22/570052622.db2.gz KLHLKGQVJZXHGQ-MFKUBSTISA-N 0 0 458.967 4.939 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OCC)cc1Cl ZINC000408841399 570053717 /nfs/dbraw/zinc/05/37/17/570053717.db2.gz GSILCYIWVNCWMZ-OAQYLSRUSA-N 0 0 453.922 4.879 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000408842986 570053993 /nfs/dbraw/zinc/05/39/93/570053993.db2.gz PULGUVLQKHYWEQ-PDGQHHTCSA-N 0 0 488.359 4.970 40 30 JJEBRN C/N=C1/S/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C(=O)N1C ZINC000408849934 570055276 /nfs/dbraw/zinc/05/52/76/570055276.db2.gz BDDWCIUPGNNOJM-WOTIVPMSSA-N 0 0 465.344 4.708 40 30 JJEBRN N#Cc1ccccc1COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br ZINC000408861484 570057446 /nfs/dbraw/zinc/05/74/46/570057446.db2.gz RYUXVLJHCQFDPN-UUYOSTAYSA-N 0 0 488.366 4.670 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC ZINC000408868386 570058710 /nfs/dbraw/zinc/05/87/10/570058710.db2.gz MIAVOGVDDBJPJU-WQRHYEAKSA-N 0 0 476.913 4.728 40 30 JJEBRN C=CCOc1cc(OC)ccc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000408875274 570060865 /nfs/dbraw/zinc/06/08/65/570060865.db2.gz IKBVYBHYPOGKCV-UHFFFAOYSA-N 0 0 454.482 4.843 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(OC)cc4)c3)S2)cc1 ZINC000408884736 570064039 /nfs/dbraw/zinc/06/40/39/570064039.db2.gz YGZJLSZMIBJHGW-JCMHNJIXSA-N 0 0 460.511 4.815 40 30 JJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)c1 ZINC000408894543 570066769 /nfs/dbraw/zinc/06/67/69/570066769.db2.gz RBWCAZKTDOFKTL-ZHZULCJRSA-N 0 0 454.320 4.891 40 30 JJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000408895965 570067032 /nfs/dbraw/zinc/06/70/32/570067032.db2.gz OPLGOZDBPMIQAT-MFKUBSTISA-N 0 0 458.967 4.939 40 30 JJEBRN CCOc1c(I)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000408898260 570067780 /nfs/dbraw/zinc/06/77/80/570067780.db2.gz PNOGSGMIGILWGI-UHFFFAOYSA-N 0 0 494.325 4.827 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408901266 570068571 /nfs/dbraw/zinc/06/85/71/570068571.db2.gz CTZNPRFLHYBMIR-SFQUDFHCSA-N 0 0 460.374 4.876 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc2ccccc2c1 ZINC000408902355 570069270 /nfs/dbraw/zinc/06/92/70/570069270.db2.gz NFFJLGOCPDIOLD-LFVJCYFKSA-N 0 0 498.604 4.969 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905933 570070730 /nfs/dbraw/zinc/07/07/30/570070730.db2.gz GJYGHMXEKSGGGH-ZRXYRDEMSA-N 0 0 491.363 4.574 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408907410 570071291 /nfs/dbraw/zinc/07/12/91/570071291.db2.gz NGWJYHRWIGMWCU-HPJGCCTDSA-N 0 0 475.364 4.868 40 30 JJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000408909422 570071945 /nfs/dbraw/zinc/07/19/45/570071945.db2.gz HBCCWKYPNNSXAY-UHFFFAOYSA-N 0 0 492.325 4.938 40 30 JJEBRN CCCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408911085 570072805 /nfs/dbraw/zinc/07/28/05/570072805.db2.gz IVKPTZFYDBDKAT-NUVWRXCPSA-N 0 0 467.591 4.662 40 30 JJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408931437 570080137 /nfs/dbraw/zinc/08/01/37/570080137.db2.gz LOTIJECMBHHWEX-PCLIKHOPSA-N 0 0 478.461 4.891 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(OC)cc1 ZINC000408932599 570080567 /nfs/dbraw/zinc/08/05/67/570080567.db2.gz XYLMAALGCCBHPP-JXKYSLRESA-N 0 0 492.553 4.992 40 30 JJEBRN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC ZINC000408932784 570080647 /nfs/dbraw/zinc/08/06/47/570080647.db2.gz ZFXLNNWSDBRVDV-HZHRSRAPSA-N 0 0 480.346 4.676 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1 ZINC000408937750 570081924 /nfs/dbraw/zinc/08/19/24/570081924.db2.gz OMZXQGCEZDCSEF-CXUHLZMHSA-N 0 0 463.271 4.585 40 30 JJEBRN CCCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000408939249 570082188 /nfs/dbraw/zinc/08/21/88/570082188.db2.gz MBVJBKBQHYACBE-GRSHGNNSSA-N 0 0 453.249 4.509 40 30 JJEBRN CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408949698 570083860 /nfs/dbraw/zinc/08/38/60/570083860.db2.gz BULXTKAKHYXTDK-PPWWSIPDSA-N 0 0 486.141 4.767 40 30 JJEBRN CN(C)c1ccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)cc1 ZINC000408950162 570084000 /nfs/dbraw/zinc/08/40/00/570084000.db2.gz GNHHISANRCNLGR-INIZCTEOSA-N 0 0 457.390 4.522 40 30 JJEBRN CCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1 ZINC000408960196 570085530 /nfs/dbraw/zinc/08/55/30/570085530.db2.gz DKPXWZSKCZULHM-HRCCQFLKSA-N 0 0 488.613 4.514 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(I)c3O)S2)cc1 ZINC000408960579 570085750 /nfs/dbraw/zinc/08/57/50/570085750.db2.gz GZRGXYQSAFSIEH-VGOFMYFVSA-N 0 0 470.719 4.850 40 30 JJEBRN CCOCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 ZINC000408961758 570086098 /nfs/dbraw/zinc/08/60/98/570086098.db2.gz DUNAHWQEFDFUPI-FNUYTPMSSA-N 0 0 494.354 4.637 40 30 JJEBRN COCCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 ZINC000408963486 570086789 /nfs/dbraw/zinc/08/67/89/570086789.db2.gz OAVFNEOKHCFAQL-FNUYTPMSSA-N 0 0 494.354 4.637 40 30 JJEBRN Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c1 ZINC000408963330 570086805 /nfs/dbraw/zinc/08/68/05/570086805.db2.gz NCQWYFYHSXHIQF-SXGWCWSVSA-N 0 0 450.301 4.505 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(I)c3O)S2)cc1 ZINC000408966928 570087743 /nfs/dbraw/zinc/08/77/43/570087743.db2.gz RIVKHWHKIPZLLI-VGOFMYFVSA-N 0 0 486.718 4.550 40 30 JJEBRN Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2[N+](=O)[O-])s1 ZINC000408993881 570095012 /nfs/dbraw/zinc/09/50/12/570095012.db2.gz XTGROYIGHFMIQJ-YBEGLDIGSA-N 0 0 455.546 4.798 40 30 JJEBRN Cc1cc(C)nc(N=NCc2ccc(OCc3ccc(I)cc3)cc2)n1 ZINC000409000288 570096175 /nfs/dbraw/zinc/09/61/75/570096175.db2.gz YILRCCXJGWBVII-UUYOSTAYSA-N 0 0 458.303 4.723 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OCC)cc1OC ZINC000409001339 570096459 /nfs/dbraw/zinc/09/64/59/570096459.db2.gz PFODRWSFJRTLKM-JWGURIENSA-N 0 0 463.530 4.926 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1 ZINC000409006611 570098160 /nfs/dbraw/zinc/09/81/60/570098160.db2.gz JRQMKQFCDFRJOO-PXLXIMEGSA-N 0 0 459.527 4.604 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409008041 570098576 /nfs/dbraw/zinc/09/85/76/570098576.db2.gz VCBDQDVSBUMHNF-JWGURIENSA-N 0 0 493.581 4.820 40 30 JJEBRN CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000409009266 570099089 /nfs/dbraw/zinc/09/90/89/570099089.db2.gz CPNUXKFDUUJRNJ-XMIRZNSJSA-N 0 0 481.618 4.943 40 30 JJEBRN CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409012811 570100029 /nfs/dbraw/zinc/10/00/29/570100029.db2.gz LAZRLHIFEZKOQS-QQXSKIMKSA-N 0 0 462.575 4.732 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OCC)c1OC ZINC000409016936 570101450 /nfs/dbraw/zinc/10/14/50/570101450.db2.gz BQQOVSJDLJVHMH-LTGZKZEYSA-N 0 0 464.587 4.776 40 30 JJEBRN O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1O)C1=C(CCCC1=O)N2 ZINC000409030938 570105884 /nfs/dbraw/zinc/10/58/84/570105884.db2.gz FTXVETIQJILXHN-UHFFFAOYSA-N 0 0 467.157 4.618 40 30 JJEBRN CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)ccc1OCC#N ZINC000409035348 570106445 /nfs/dbraw/zinc/10/64/45/570106445.db2.gz SHKDGTPGUCKGPJ-YRNVUSSQSA-N 0 0 486.194 4.853 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O ZINC000409043142 570107960 /nfs/dbraw/zinc/10/79/60/570107960.db2.gz PZWGVQWWBBGGDO-XDHOZWIPSA-N 0 0 472.906 4.895 40 30 JJEBRN Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409056927 570112172 /nfs/dbraw/zinc/11/21/72/570112172.db2.gz NODYHGOAOXYASP-GPXHACCBSA-N 0 0 471.354 4.984 40 30 JJEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000409065136 570116092 /nfs/dbraw/zinc/11/60/92/570116092.db2.gz HRPTUJMKBUODMI-LEBHLANCSA-N 0 0 469.588 4.504 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)S2)cc1 ZINC000409067719 570117041 /nfs/dbraw/zinc/11/70/41/570117041.db2.gz ZCKPIZVMDAGLTH-YVLHZVERSA-N 0 0 456.886 4.962 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O ZINC000409070517 570118078 /nfs/dbraw/zinc/11/80/78/570118078.db2.gz ZKMSYYNFBOPIJH-XDHOZWIPSA-N 0 0 487.375 4.997 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC ZINC000409076606 570120174 /nfs/dbraw/zinc/12/01/74/570120174.db2.gz BBDYIMKLWGKORX-FMNVXAMXSA-N 0 0 484.437 4.793 40 30 JJEBRN C=CCc1cc(/C=C2\NC(=S)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000409076674 570120188 /nfs/dbraw/zinc/12/01/88/570120188.db2.gz BOWFVRSGSHZORI-HMAPJEAMSA-N 0 0 461.587 4.732 40 30 JJEBRN C=CCNC(=O)CCc1c(C)nc2cc(C3CC[NH+](Cc4cccc(Cl)c4)CC3)nn2c1C ZINC000257242281 570120782 /nfs/dbraw/zinc/12/07/82/570120782.db2.gz IBTWHZSIRRTOHR-UHFFFAOYSA-N 0 0 466.029 4.614 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)S1 ZINC000409078785 570120966 /nfs/dbraw/zinc/12/09/66/570120966.db2.gz DBMIAQJGASKXEC-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2)S1 ZINC000409078824 570120978 /nfs/dbraw/zinc/12/09/78/570120978.db2.gz IGBYWNHEFVNWLI-HKWRFOASSA-N 0 0 451.544 4.613 40 30 JJEBRN O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 ZINC000409083684 570122339 /nfs/dbraw/zinc/12/23/39/570122339.db2.gz UEWRTRYPDMTCQV-RGEXLXHISA-N 0 0 484.327 4.561 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S1 ZINC000409085249 570122974 /nfs/dbraw/zinc/12/29/74/570122974.db2.gz WVUOBIHJRBXMNR-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Br)cc1 ZINC000409089069 570124210 /nfs/dbraw/zinc/12/42/10/570124210.db2.gz LRSIMLRSNLWNMO-UYRXBGFRSA-N 0 0 498.354 4.870 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O ZINC000409091866 570125132 /nfs/dbraw/zinc/12/51/32/570125132.db2.gz STABNYOSQKKTEM-PDGQHHTCSA-N 0 0 458.967 4.705 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409103462 570129232 /nfs/dbraw/zinc/12/92/32/570129232.db2.gz BPIBKCUCSCRVRZ-KVSWJAHQSA-N 0 0 458.440 4.881 40 30 JJEBRN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Br)cc1 ZINC000409103737 570129326 /nfs/dbraw/zinc/12/93/26/570129326.db2.gz BQQQSQQCWSSXAQ-WYMPLXKRSA-N 0 0 484.310 4.524 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC ZINC000409116019 570133984 /nfs/dbraw/zinc/13/39/84/570133984.db2.gz KZNQGYRWLKVLEH-VCHYOVAHSA-N 0 0 475.314 4.645 40 30 JJEBRN C#CCOc1ccc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1Br ZINC000409118064 570134723 /nfs/dbraw/zinc/13/47/23/570134723.db2.gz SFHSZVHNMMTNQL-HXUWFJFHSA-N 0 0 482.330 4.527 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 ZINC000409125385 570137587 /nfs/dbraw/zinc/13/75/87/570137587.db2.gz FCVBHASXOOZIPE-HXUWFJFHSA-N 0 0 487.911 4.531 40 30 JJEBRN O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21)N1CCCCC1 ZINC000409129033 570139320 /nfs/dbraw/zinc/13/93/20/570139320.db2.gz TZVQGEQPZBHMNA-UHFFFAOYSA-N 0 0 477.358 4.879 40 30 JJEBRN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C)C1=O ZINC000409134390 570141635 /nfs/dbraw/zinc/14/16/35/570141635.db2.gz OKQOXIKWVPPXKX-HMAPJEAMSA-N 0 0 464.547 4.662 40 30 JJEBRN CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccco1 ZINC000409138367 570143346 /nfs/dbraw/zinc/14/33/46/570143346.db2.gz APILEPCRUSCIAR-UHFFFAOYSA-N 0 0 480.318 4.977 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O ZINC000409141192 570144704 /nfs/dbraw/zinc/14/47/04/570144704.db2.gz HTBSSOZSHUKZJF-LICLKQGHSA-N 0 0 465.706 4.899 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OC)c1OC ZINC000409151893 570149369 /nfs/dbraw/zinc/14/93/69/570149369.db2.gz HXICPEJRTCBYTQ-STZFKDTASA-N 0 0 482.558 4.506 40 30 JJEBRN CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409160198 570151795 /nfs/dbraw/zinc/15/17/95/570151795.db2.gz TUCKCPWMXSLXGJ-FYZGGNGHSA-N 0 0 476.385 4.700 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OCC ZINC000409160586 570151924 /nfs/dbraw/zinc/15/19/24/570151924.db2.gz UPBHVVNQFBBAQL-KGENOOAVSA-N 0 0 466.559 4.942 40 30 JJEBRN CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O ZINC000409163996 570152723 /nfs/dbraw/zinc/15/27/23/570152723.db2.gz BANXBUMEFFGKRB-RUEJZYPDSA-N 0 0 479.602 4.572 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC ZINC000409166209 570153354 /nfs/dbraw/zinc/15/33/54/570153354.db2.gz CRIVPLIAIFITEO-UDWIEESQSA-N 0 0 470.572 4.657 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(Br)o2)C1=O ZINC000409172167 570155267 /nfs/dbraw/zinc/15/52/67/570155267.db2.gz IXQOVAFOUSFGJT-AWNIVKPZSA-N 0 0 468.126 4.913 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OC)c1OC ZINC000409179311 570158323 /nfs/dbraw/zinc/15/83/23/570158323.db2.gz QOFIVHHNFYGHEU-BKUYFWCQSA-N 0 0 466.559 4.724 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1cccc(Cl)c1 ZINC000409191537 570162125 /nfs/dbraw/zinc/16/21/25/570162125.db2.gz YNWOOWZCXHGFGW-UHFFFAOYSA-N 0 0 459.984 4.793 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000409192788 570162483 /nfs/dbraw/zinc/16/24/83/570162483.db2.gz BCSCRHZPJNCLBV-WQRHYEAKSA-N 0 0 460.374 4.876 40 30 JJEBRN CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000409193892 570162903 /nfs/dbraw/zinc/16/29/03/570162903.db2.gz HBOLLJZTGMVXFK-OEAKJJBVSA-N 0 0 453.498 4.629 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc2ccccc2c1 ZINC000261363111 570167874 /nfs/dbraw/zinc/16/78/74/570167874.db2.gz GCMLNQVAEXJISI-RUZDIDTESA-O 0 0 455.563 4.872 40 30 JJEBRN C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SCCCCC)n[n+]32)cc1 ZINC000261363936 570168253 /nfs/dbraw/zinc/16/82/53/570168253.db2.gz IQEZHQUVPWOORM-VWLOTQADSA-O 0 0 477.610 4.897 40 30 JJEBRN CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409210274 570169309 /nfs/dbraw/zinc/16/93/09/570169309.db2.gz JAVVQHAYNQNMQK-BDQMVGTNSA-N 0 0 480.542 4.524 40 30 JJEBRN CCOc1c(I)cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409211564 570170028 /nfs/dbraw/zinc/17/00/28/570170028.db2.gz OBTSEAVAMYLMON-STCVOBJUSA-N 0 0 488.391 4.788 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC ZINC000409217001 570172968 /nfs/dbraw/zinc/17/29/68/570172968.db2.gz QNVXGKKDPVLGJU-ZHUAHHRVSA-N 0 0 465.413 4.949 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(F)cc1 ZINC000409222976 570175094 /nfs/dbraw/zinc/17/50/94/570175094.db2.gz YHOIMHOJHZGYTK-DVTIZWKLSA-N 0 0 451.317 4.926 40 30 JJEBRN C=CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000409223201 570175111 /nfs/dbraw/zinc/17/51/11/570175111.db2.gz FXIUZWLUFBCHRC-XDHOZWIPSA-N 0 0 458.333 4.933 40 30 JJEBRN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O ZINC000409223337 570175238 /nfs/dbraw/zinc/17/52/38/570175238.db2.gz GYRMJCLMCZHGCN-UHFFFAOYSA-N 0 0 487.980 4.613 40 30 JJEBRN CC(C)[C@H](CO)Nc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329018378 570181917 /nfs/dbraw/zinc/18/19/17/570181917.db2.gz NRBUXZSQABKBCD-FQEVSTJZSA-N 0 0 457.456 5.086 40 30 JJEBRN C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409244115 570183362 /nfs/dbraw/zinc/18/33/62/570183362.db2.gz XYLZXFMPYROGNJ-KGENOOAVSA-N 0 0 465.506 4.604 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O ZINC000408527780 570186488 /nfs/dbraw/zinc/18/64/88/570186488.db2.gz BSEAEUWGNVSJPH-ZSOIEALJSA-N 0 0 486.718 4.550 40 30 JJEBRN O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408528159 570186646 /nfs/dbraw/zinc/18/66/46/570186646.db2.gz CTJNWLSOZIJASR-ZHZULCJRSA-N 0 0 470.959 4.999 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OC(C)=O)cc21 ZINC000409274648 570189712 /nfs/dbraw/zinc/18/97/12/570189712.db2.gz FJKFHZMVNSSNCN-UHFFFAOYSA-N 0 0 496.523 4.692 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1OC ZINC000409275388 570189783 /nfs/dbraw/zinc/18/97/83/570189783.db2.gz JBACXOCCPATXNM-GOSISDBHSA-N 0 0 477.561 4.665 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1OC ZINC000409275389 570189788 /nfs/dbraw/zinc/18/97/88/570189788.db2.gz JBACXOCCPATXNM-SFHVURJKSA-N 0 0 477.561 4.665 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)C ZINC000409276414 570189859 /nfs/dbraw/zinc/18/98/59/570189859.db2.gz QTEXVCYIUOIKDG-UHFFFAOYSA-N 0 0 479.718 4.698 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cccc1OC ZINC000408535271 570189929 /nfs/dbraw/zinc/18/99/29/570189929.db2.gz VOAZAJCCZNSWNA-PDGQHHTCSA-N 0 0 458.923 4.588 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C ZINC000409279485 570190702 /nfs/dbraw/zinc/19/07/02/570190702.db2.gz GZWBKJWAHYJPJP-UHFFFAOYSA-N 0 0 464.367 4.715 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1[N+](=O)[O-] ZINC000409281064 570191161 /nfs/dbraw/zinc/19/11/61/570191161.db2.gz LRWQYSXBOMHXDC-UHFFFAOYSA-N 0 0 473.327 4.646 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408541552 570191603 /nfs/dbraw/zinc/19/16/03/570191603.db2.gz DDISQOLDIPGSKH-OGLMXYFKSA-N 0 0 489.532 4.650 40 30 JJEBRN CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409283381 570191811 /nfs/dbraw/zinc/19/18/11/570191811.db2.gz QVPZBZUFZIULKG-UHFFFAOYSA-N 0 0 466.497 4.683 40 30 JJEBRN COC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409285902 570192517 /nfs/dbraw/zinc/19/25/17/570192517.db2.gz VBLJDJMISQXVGX-UHFFFAOYSA-N 0 0 453.926 4.532 40 30 JJEBRN CCOC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409286413 570192603 /nfs/dbraw/zinc/19/26/03/570192603.db2.gz YQVNHUWRCZWMBJ-UHFFFAOYSA-N 0 0 456.546 4.844 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1OC ZINC000409287156 570192887 /nfs/dbraw/zinc/19/28/87/570192887.db2.gz YXARVRPMDYPTPL-QGZVFWFLSA-N 0 0 497.507 4.641 40 30 JJEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409287337 570192888 /nfs/dbraw/zinc/19/28/88/570192888.db2.gz UDURIZZWPZTWMZ-UHFFFAOYSA-N 0 0 492.535 4.779 40 30 JJEBRN CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C ZINC000409287596 570192985 /nfs/dbraw/zinc/19/29/85/570192985.db2.gz XAPYFIJWZOBNGV-UHFFFAOYSA-N 0 0 458.356 4.790 40 30 JJEBRN CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409287513 570193019 /nfs/dbraw/zinc/19/30/19/570193019.db2.gz WAOLZVXMQSWCKX-UHFFFAOYSA-N 0 0 495.171 4.519 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(OC)c1C ZINC000409288659 570193305 /nfs/dbraw/zinc/19/33/05/570193305.db2.gz BDXRQQGYYIXANS-UHFFFAOYSA-N 0 0 458.356 4.664 40 30 JJEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(OCC#N)c1 ZINC000409289342 570193475 /nfs/dbraw/zinc/19/34/75/570193475.db2.gz FXLMRHPSEPKKMM-UHFFFAOYSA-N 0 0 491.473 4.933 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OC(C)=O ZINC000409293130 570194512 /nfs/dbraw/zinc/19/45/12/570194512.db2.gz JDBGCNWXXGKCOH-UHFFFAOYSA-N 0 0 478.505 4.559 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc(OC)c1O ZINC000409294642 570194935 /nfs/dbraw/zinc/19/49/35/570194935.db2.gz BRJRDISOCCCNCC-UHFFFAOYSA-N 0 0 469.419 4.687 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OCC ZINC000409294786 570194964 /nfs/dbraw/zinc/19/49/64/570194964.db2.gz BYCVCBLMOAMWEG-UHFFFAOYSA-N 0 0 458.356 4.962 40 30 JJEBRN O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccccc1I ZINC000408550500 570195025 /nfs/dbraw/zinc/19/50/25/570195025.db2.gz HJWNGVNCSLLBAA-ZROIWOOFSA-N 0 0 485.144 4.945 40 30 JJEBRN C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC ZINC000409295199 570195058 /nfs/dbraw/zinc/19/50/58/570195058.db2.gz NPTARGFNDUTPBW-UHFFFAOYSA-N 0 0 470.367 4.739 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3ccccc3I)S2)cc1 ZINC000408552034 570195395 /nfs/dbraw/zinc/19/53/95/570195395.db2.gz RLONUQLKSAVPKR-WJDWOHSUSA-N 0 0 450.301 4.582 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)C ZINC000409296875 570195569 /nfs/dbraw/zinc/19/55/69/570195569.db2.gz JMAWHZHECKDAFY-UHFFFAOYSA-N 0 0 473.327 4.683 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409297448 570195813 /nfs/dbraw/zinc/19/58/13/570195813.db2.gz LCUVRJUTNIOAMA-UHFFFAOYSA-N 0 0 497.979 4.930 40 30 JJEBRN COc1c(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000409299359 570196267 /nfs/dbraw/zinc/19/62/67/570196267.db2.gz SGRZBROWUMIMQL-UHFFFAOYSA-N 0 0 468.391 4.881 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OC ZINC000409299363 570196277 /nfs/dbraw/zinc/19/62/77/570196277.db2.gz SHDWUZNRATVQJK-UHFFFAOYSA-N 0 0 498.417 4.890 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N ZINC000409302024 570197005 /nfs/dbraw/zinc/19/70/05/570197005.db2.gz DYJBLHPWEISYQI-UHFFFAOYSA-N 0 0 459.731 4.720 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1OC(C)=O ZINC000409302087 570197018 /nfs/dbraw/zinc/19/70/18/570197018.db2.gz FFKBOXFVJVDKOP-UHFFFAOYSA-N 0 0 492.757 4.752 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)C ZINC000409303759 570197474 /nfs/dbraw/zinc/19/74/74/570197474.db2.gz HVTSLFMIQMDHRP-UHFFFAOYSA-N 0 0 493.745 4.952 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c(OC)cc3OC)cc21 ZINC000409304402 570197585 /nfs/dbraw/zinc/19/75/85/570197585.db2.gz JZKAAPJSDJDUCW-UHFFFAOYSA-N 0 0 485.496 4.726 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409306306 570198029 /nfs/dbraw/zinc/19/80/29/570198029.db2.gz OWKDDCPQSYDBPR-QGZVFWFLSA-N 0 0 492.532 4.565 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OCC)c1 ZINC000409312787 570199539 /nfs/dbraw/zinc/19/95/39/570199539.db2.gz MMKODRZQQJZYNL-UHFFFAOYSA-N 0 0 486.366 4.708 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409315168 570200020 /nfs/dbraw/zinc/20/00/20/570200020.db2.gz UMLDOKQPNHPIJB-UHFFFAOYSA-N 0 0 470.367 4.957 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC ZINC000409316125 570200182 /nfs/dbraw/zinc/20/01/82/570200182.db2.gz XSEVLEMJAZCIAA-UHFFFAOYSA-N 0 0 469.383 4.603 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N ZINC000409316362 570200294 /nfs/dbraw/zinc/20/02/94/570200294.db2.gz YQGDYGWBWSXKPL-UHFFFAOYSA-N 0 0 473.758 4.940 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 ZINC000409318906 570200749 /nfs/dbraw/zinc/20/07/49/570200749.db2.gz YKJISQFBFAOIQS-UHFFFAOYSA-N 0 0 453.384 4.984 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 ZINC000409320879 570201092 /nfs/dbraw/zinc/20/10/92/570201092.db2.gz CTVPAGMONISCAH-UHFFFAOYSA-N 0 0 473.327 4.689 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c([N+](=O)[O-])c1 ZINC000409322241 570201338 /nfs/dbraw/zinc/20/13/38/570201338.db2.gz JKYURZYTICTHOT-UHFFFAOYSA-N 0 0 473.327 4.691 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC ZINC000409326391 570202303 /nfs/dbraw/zinc/20/23/03/570202303.db2.gz KACLKDCCMLRKGE-UHFFFAOYSA-N 0 0 479.718 4.564 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000409327410 570202493 /nfs/dbraw/zinc/20/24/93/570202493.db2.gz JQZIFQOCKDONHR-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000409328569 570202995 /nfs/dbraw/zinc/20/29/95/570202995.db2.gz XTGLIMSVZDGHMS-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN C=CCc1cc(C=NN2C(=O)CSC2=S)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409330923 570204229 /nfs/dbraw/zinc/20/42/29/570204229.db2.gz NMNKUAIEZHGCTC-FOKLQQMPSA-N 0 0 491.432 4.959 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC ZINC000408572725 570204992 /nfs/dbraw/zinc/20/49/92/570204992.db2.gz RWYIIVVNULIFBN-QFIPXVFZSA-N 0 0 470.551 4.658 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC ZINC000408574546 570205459 /nfs/dbraw/zinc/20/54/59/570205459.db2.gz VDSPPHUZCSPKMG-JOCHJYFZSA-N 0 0 454.552 4.876 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(OC)c2)SC1=S ZINC000408578622 570206371 /nfs/dbraw/zinc/20/63/71/570206371.db2.gz ZIKCPWJJUKLRJB-BKUYFWCQSA-N 0 0 468.600 4.717 40 30 JJEBRN Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1 ZINC000408583474 570207274 /nfs/dbraw/zinc/20/72/74/570207274.db2.gz UWAUOPYNTUGHSB-UHFFFAOYSA-N 0 0 470.023 4.757 40 30 JJEBRN COc1cc(Cl)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000408587839 570208438 /nfs/dbraw/zinc/20/84/38/570208438.db2.gz HKWAFGRIKGVGQQ-HMCYSDTQSA-N 0 0 472.928 4.583 40 30 JJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408588343 570208490 /nfs/dbraw/zinc/20/84/90/570208490.db2.gz BHTWCGSNIQOHLL-RPPGKUMJSA-N 0 0 487.871 4.964 40 30 JJEBRN C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(C)C1=O ZINC000002960900 194181577 /nfs/dbraw/zinc/18/15/77/194181577.db2.gz LYBYTSCDIXSPJA-ZHZULCJRSA-N 0 0 456.545 4.612 40 30 JJEBRN CC(=NNc1ccccc1)C(=O)c1cc(C(=O)C(C)=NNc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004701124 194393826 /nfs/dbraw/zinc/39/38/26/194393826.db2.gz OMFWSWBHZKFPER-YXHOTNNGSA-N 0 0 488.460 4.844 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F ZINC000004762011 194396029 /nfs/dbraw/zinc/39/60/29/194396029.db2.gz UCECTPQPSJGOAW-AECOYVPUSA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C ZINC000004762129 194396057 /nfs/dbraw/zinc/39/60/57/194396057.db2.gz SLVBSYBTZLOGHB-FIMBPPNMSA-N 0 0 495.616 4.963 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C ZINC000004762121 194396098 /nfs/dbraw/zinc/39/60/98/194396098.db2.gz SLVBSYBTZLOGHB-WQWSHVPRSA-N 0 0 495.616 4.963 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000004764935 194397004 /nfs/dbraw/zinc/39/70/04/194397004.db2.gz OPWQPYNFLDJXTE-JEWAVWJGSA-N 0 0 471.981 4.829 40 30 JJEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004765792 194397137 /nfs/dbraw/zinc/39/71/37/194397137.db2.gz NONKJJDOEACDMI-XPEQFSOGSA-N 0 0 495.616 4.964 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C ZINC000004767175 194397861 /nfs/dbraw/zinc/39/78/61/194397861.db2.gz KDLZEBWBENHNAW-OAEOJWKDSA-N 0 0 481.589 4.573 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000004767314 194398096 /nfs/dbraw/zinc/39/80/96/194398096.db2.gz FPLYPBVVPVQIBY-OWOPXTPDSA-N 0 0 466.361 4.558 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000004767316 194398149 /nfs/dbraw/zinc/39/81/49/194398149.db2.gz FPLYPBVVPVQIBY-JPJOULJCSA-N 0 0 466.361 4.558 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OC(C)C ZINC000020763393 195219251 /nfs/dbraw/zinc/21/92/51/195219251.db2.gz JKEDZCHJBBRURU-WSDLNYQXSA-N 0 0 468.335 4.609 40 30 JJEBRN C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I ZINC000059105882 195388772 /nfs/dbraw/zinc/38/87/72/195388772.db2.gz UMNCDUXXGDKRJG-GZTJUZNOSA-N 0 0 480.302 4.887 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000059139916 195392816 /nfs/dbraw/zinc/39/28/16/195392816.db2.gz ANUAMUMBTDHZOM-UHFFFAOYSA-N 0 0 499.430 4.664 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000059176551 195393624 /nfs/dbraw/zinc/39/36/24/195393624.db2.gz DRIMWIOSCLRGST-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN Cc1ccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c(Br)c1 ZINC000059417893 195399993 /nfs/dbraw/zinc/39/99/93/195399993.db2.gz OPICXICCXVZWKL-MFKUBSTISA-N 0 0 496.413 4.849 40 30 JJEBRN COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/c2cccc(C)c2)ccc1O ZINC000102532668 130186378 /nfs/dbraw/zinc/18/63/78/130186378.db2.gz QVQFCECTAFXHPX-JNLNFTRDSA-N 0 0 486.553 4.685 40 30 JJEBRN N#C[C@@]12CN(Cc3ccccc3)C[C@@](C#N)(C(=S)N3CN(Cc4ccccc4)CN=C31)C21CCCC1 ZINC000102803170 130310661 /nfs/dbraw/zinc/31/06/61/130310661.db2.gz UFGXRWBKTHTQPU-IZLXSDGUSA-N 0 0 494.668 4.555 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OCC)c2)C1=O ZINC000016610346 518264061 /nfs/dbraw/zinc/26/40/61/518264061.db2.gz KGINUDYNWWXVSO-PILJQMSFSA-N 0 0 485.343 4.537 40 30 JJEBRN CC(=O)c1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000033507963 518296383 /nfs/dbraw/zinc/29/63/83/518296383.db2.gz DHXLPIDUHUEHRD-IMRQLAEWSA-N 0 0 473.581 4.761 40 30 JJEBRN c1ccc(COc2cccc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)cc1 ZINC000033395616 518380341 /nfs/dbraw/zinc/38/03/41/518380341.db2.gz SADYJGXCZMKLBV-RRAHZORUSA-N 0 0 471.609 4.877 40 30 JJEBRN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000013174877 518830399 /nfs/dbraw/zinc/83/03/99/518830399.db2.gz KJTHNQZDAQIZOX-AYEGBKGMSA-N 0 0 484.049 4.619 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000010692844 519037548 /nfs/dbraw/zinc/03/75/48/519037548.db2.gz SGZKXRCMPDRIKE-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 ZINC000032604380 519218976 /nfs/dbraw/zinc/21/89/76/519218976.db2.gz DXVAVIACIWVITP-OAHLLOKOSA-N 0 0 458.971 4.997 40 30 JJEBRN CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004788738 520432442 /nfs/dbraw/zinc/43/24/42/520432442.db2.gz SAZLSIQUBWVOIE-DQLWACAZSA-N 0 0 481.589 4.574 40 30 JJEBRN CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCC(=O)OC ZINC000009197568 520639171 /nfs/dbraw/zinc/63/91/71/520639171.db2.gz VWIUHTABUXLZAL-NUGSKGIGSA-N 0 0 490.181 4.830 40 30 JJEBRN CCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3ccccc3)C(=O)C=C2NC(=O)c2ccccc2)cc1 ZINC000016678510 520885885 /nfs/dbraw/zinc/88/58/85/520885885.db2.gz PRKSZSQGWZSYLO-GDWJVWIDSA-N 0 0 492.579 4.816 40 30 JJEBRN CCN(CC)c1nc(N=NCc2ccc(N3CCOCC3)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000006078552 520928502 /nfs/dbraw/zinc/92/85/02/520928502.db2.gz MQEXIHZLZGEROU-WPWMEQJKSA-N 0 0 495.031 4.706 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009015566 521176845 /nfs/dbraw/zinc/17/68/45/521176845.db2.gz CTCYTGUEYIQDTL-KPARNRDPSA-N 0 0 496.519 4.529 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000003851637 521349700 /nfs/dbraw/zinc/34/97/00/521349700.db2.gz FSOIGOFRHFTVQX-QPPBQGQZSA-N 0 0 460.515 4.798 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009015567 521350131 /nfs/dbraw/zinc/35/01/31/521350131.db2.gz CTCYTGUEYIQDTL-VZTVMPNDSA-N 0 0 496.519 4.529 40 30 JJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC(F)F)cc1 ZINC000009373337 521701320 /nfs/dbraw/zinc/70/13/20/521701320.db2.gz FGUHTJNSHWTILW-PVCXERSVSA-N 0 0 478.477 4.567 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC#N ZINC000015932015 521967945 /nfs/dbraw/zinc/96/79/45/521967945.db2.gz RUSUJMZNJYAVBW-YBEGLDIGSA-N 0 0 478.755 4.905 40 30 JJEBRN COc1cc(Br)c(Br)c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2)c1O ZINC000016194670 522021114 /nfs/dbraw/zinc/02/11/14/522021114.db2.gz XMDQDRUWRNUBQT-KEBDBYFISA-N 0 0 487.148 4.755 40 30 JJEBRN COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001436616 522892939 /nfs/dbraw/zinc/89/29/39/522892939.db2.gz VFYFLNREYJZGRD-LJQANCHMSA-N 0 0 487.434 4.568 40 30 JJEBRN COc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000006015285 522954016 /nfs/dbraw/zinc/95/40/16/522954016.db2.gz BJRXPDJOIGRZCA-DEOSSOPVSA-N 0 0 462.546 4.652 40 30 JJEBRN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Br)c2)cc1F ZINC000016736586 523566117 /nfs/dbraw/zinc/56/61/17/523566117.db2.gz ZXGAQOXVOWAVQS-OAQYLSRUSA-N 0 0 497.320 4.770 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 ZINC000004787969 523943031 /nfs/dbraw/zinc/94/30/31/523943031.db2.gz CGFOBBSKFYKKAR-IGUJJWBZSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000035913030 523943073 /nfs/dbraw/zinc/94/30/73/523943073.db2.gz BIVNNKYGOZFJEW-AMOXOZGRSA-N 0 0 450.535 4.713 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1OC ZINC000006240099 523943168 /nfs/dbraw/zinc/94/31/68/523943168.db2.gz WEGRGOIDPFDNOP-DEOSSOPVSA-N 0 0 461.489 4.664 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1OC ZINC000006240078 523943448 /nfs/dbraw/zinc/94/34/48/523943448.db2.gz WEGRGOIDPFDNOP-XMMPIXPASA-N 0 0 461.489 4.664 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 ZINC000014943504 523944485 /nfs/dbraw/zinc/94/44/85/523944485.db2.gz BIVNNKYGOZFJEW-PKAUSPCKSA-N 0 0 450.535 4.713 40 30 JJEBRN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 ZINC000009312670 524007147 /nfs/dbraw/zinc/00/71/47/524007147.db2.gz VOTTZFITOVUVPP-MEWSVHOLSA-N 0 0 479.492 4.528 40 30 JJEBRN COc1ccc(NC(=O)/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000020249108 524450686 /nfs/dbraw/zinc/45/06/86/524450686.db2.gz QTVMZKRLOJBNAV-JXKYSLRESA-N 0 0 457.555 4.849 40 30 JJEBRN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749948 524976814 /nfs/dbraw/zinc/97/68/14/524976814.db2.gz NCAFNGXNIJVUQO-JHACJNOPSA-N 0 0 469.537 4.921 40 30 JJEBRN Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c(Br)c1 ZINC000012483631 525077499 /nfs/dbraw/zinc/07/74/99/525077499.db2.gz IVDRULUHTPOLSF-UHFFFAOYSA-N 0 0 458.381 4.910 40 30 JJEBRN C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840752 525934294 /nfs/dbraw/zinc/93/42/94/525934294.db2.gz PYOFJTDJOUVYQV-ZQFPJLCMSA-N 0 0 488.698 4.579 40 30 biogenic,in-vitro JJEBRN SCCOCCSc1ccc2nc3cc(SCCOCCS)ccc3nc2c1 ZINC000003843428 526387977 /nfs/dbraw/zinc/38/79/77/526387977.db2.gz VQBJGEAPOHLUQN-UHFFFAOYSA-N 0 0 452.692 4.860 40 30 JJEBRN N#C[C@@]1(C(N)=O)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 ZINC000012377394 526503644 /nfs/dbraw/zinc/50/36/44/526503644.db2.gz FZEQXOVUSCGIDA-TTZMFTMZSA-N 0 0 471.919 4.725 40 30 JJEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Br)cc3)cc1)[C@@H]1C=C[C@H]2CC1 ZINC000022575078 527110513 /nfs/dbraw/zinc/11/05/13/527110513.db2.gz JKILTKOIBGOAGQ-QPKDIWSISA-N 0 0 465.347 4.559 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000000781313 553779608 /nfs/dbraw/zinc/77/96/08/553779608.db2.gz JTVBLOUBEGUSPX-NSYGIPOTSA-N 0 0 451.519 4.530 40 30 JJEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(CCc2ccc(Cl)cc2Cl)C1=S ZINC000002728964 554313717 /nfs/dbraw/zinc/31/37/17/554313717.db2.gz UAKMMLYREFCWMD-IBGZPJMESA-N 0 0 480.392 4.688 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000006077260 554502847 /nfs/dbraw/zinc/50/28/47/554502847.db2.gz CMIMDTTZXYBKNC-CJAUYULYSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000006156994 554513056 /nfs/dbraw/zinc/51/30/56/554513056.db2.gz CYDQUXJICSKUCQ-FQEVSTJZSA-N 0 0 465.303 4.636 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(C)o2)cc1OC ZINC000006407863 554534199 /nfs/dbraw/zinc/53/41/99/554534199.db2.gz UDVDKKBIUSEXAD-HFJWLAOPSA-N 0 0 465.546 4.918 40 30 JJEBRN Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000008741687 554644324 /nfs/dbraw/zinc/64/43/24/554644324.db2.gz ODKVWSKHQDRQMD-BHIFYINESA-N 0 0 475.595 4.920 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC ZINC000008811391 554692551 /nfs/dbraw/zinc/69/25/51/554692551.db2.gz SEGIMSNXYQGIQW-SRZZPIQSSA-N 0 0 458.727 4.866 40 30 JJEBRN Cc1c(C#N)c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc1C(=O)N1CCOCC1 ZINC000008926617 554823501 /nfs/dbraw/zinc/82/35/01/554823501.db2.gz OTBOIBIDFCWMPY-UHFFFAOYSA-N 0 0 482.389 4.505 40 30 JJEBRN Cc1ccc(C)c(-n2c3nnc(S[C@H](C)C(=O)Nc4cccc(C#N)c4)n3c3ccccc3c2=O)c1 ZINC000009558709 555351661 /nfs/dbraw/zinc/35/16/61/555351661.db2.gz UTKVCHXZCKFGTG-GOSISDBHSA-N 0 0 494.580 4.641 40 30 JJEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 ZINC000013388883 555394528 /nfs/dbraw/zinc/39/45/28/555394528.db2.gz SEWPSLLSVDSGNG-JOGXUEJDSA-N 0 0 466.390 4.990 40 30 JJEBRN C=CCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013585585 555523895 /nfs/dbraw/zinc/52/38/95/555523895.db2.gz XXCKEVLRJUFEEY-UHFFFAOYSA-N 0 0 485.005 4.725 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000019898536 555534166 /nfs/dbraw/zinc/53/41/66/555534166.db2.gz HSJHNHNJVAPOEW-WXTAPIANSA-N 0 0 497.613 4.707 40 30 JJEBRN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000019955301 555570588 /nfs/dbraw/zinc/57/05/88/555570588.db2.gz AYECKASKOORBSA-RPPIVITFSA-N 0 0 495.597 4.546 40 30 JJEBRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000020016732 555592720 /nfs/dbraw/zinc/59/27/20/555592720.db2.gz DDKLSGIGZAHAIK-LBPRGKRZSA-N 0 0 498.420 4.903 40 30 JJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000013842979 555632442 /nfs/dbraw/zinc/63/24/42/555632442.db2.gz RZLICRQMTPPPAO-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000013845586 555633672 /nfs/dbraw/zinc/63/36/72/555633672.db2.gz BCYPHVWGOFQUNF-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1OC ZINC000013914893 555646664 /nfs/dbraw/zinc/64/66/64/555646664.db2.gz IPMIESVXTNILDM-QGMBQPNBSA-N 0 0 459.094 4.583 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(OC)cc1 ZINC000014083129 555682093 /nfs/dbraw/zinc/68/20/93/555682093.db2.gz RAVHTBBHBNGWLP-UHFFFAOYSA-N 0 0 463.588 4.994 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000020190708 555691692 /nfs/dbraw/zinc/69/16/92/555691692.db2.gz FZFMJVMXSXMZIG-UIDQEFQQSA-N 0 0 493.625 4.749 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000014133317 555701146 /nfs/dbraw/zinc/70/11/46/555701146.db2.gz ADRYNPCBBFWXPS-UHFFFAOYSA-N 0 0 480.590 4.648 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000014133351 555701260 /nfs/dbraw/zinc/70/12/60/555701260.db2.gz YILZZEVRZUBRHH-UHFFFAOYSA-N 0 0 480.590 4.649 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000014133439 555701868 /nfs/dbraw/zinc/70/18/68/555701868.db2.gz UGUKZOBFIRJFTO-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000014133450 555701911 /nfs/dbraw/zinc/70/19/11/555701911.db2.gz MDRLNEZTLSQMLE-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000020239879 555734550 /nfs/dbraw/zinc/73/45/50/555734550.db2.gz FGHHDNNEPRDWTN-UHFFFAOYSA-N 0 0 474.369 4.893 40 30 JJEBRN COc1ccc2[nH]cc(CCNC(=NC(=O)c3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014729808 555838880 /nfs/dbraw/zinc/83/88/80/555838880.db2.gz JBHSZQFMNPDOHC-UHFFFAOYSA-N 0 0 476.968 4.677 40 30 JJEBRN COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 ZINC000015220921 555885110 /nfs/dbraw/zinc/88/51/10/555885110.db2.gz KZNIEQWOTOBYLS-MJHSOURCSA-N 0 0 461.949 4.894 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000022742831 555949867 /nfs/dbraw/zinc/94/98/67/555949867.db2.gz VKXHETXZBFOMEE-XOBRGWDASA-N 0 0 485.422 4.629 40 30 JJEBRN Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccc3c(c2)OCCO3)c1 ZINC000012531473 556001255 /nfs/dbraw/zinc/00/12/55/556001255.db2.gz PCSNJZBQQRYBBY-RPWWFLSFSA-N 0 0 498.564 4.742 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl ZINC000012562381 556056274 /nfs/dbraw/zinc/05/62/74/556056274.db2.gz UGDPCFGDHAVWRB-CIAFOILYSA-N 0 0 457.339 4.522 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)cc1OC ZINC000015920273 556067592 /nfs/dbraw/zinc/06/75/92/556067592.db2.gz FVBNPCREKSWBJC-FQEVSTJZSA-N 0 0 455.557 4.648 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000015920380 556068453 /nfs/dbraw/zinc/06/84/53/556068453.db2.gz LPJMIQMDFSWIFC-HSZRJFAPSA-N 0 0 474.538 4.765 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccnc3)c2c1 ZINC000015920435 556068688 /nfs/dbraw/zinc/06/86/88/556068688.db2.gz BSTWYKGXSMBQMO-VWLOTQADSA-N 0 0 467.525 4.701 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1 ZINC000015920461 556069146 /nfs/dbraw/zinc/06/91/46/556069146.db2.gz ZQQDWLOXFBDKBN-AREMUKBSSA-N 0 0 497.551 4.791 40 30 JJEBRN COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OCc1ccc(Cl)cc1Cl ZINC000025422806 556214357 /nfs/dbraw/zinc/21/43/57/556214357.db2.gz YKEMTHZCEJZHNY-LHSRNITLSA-N 0 0 468.406 4.558 40 30 JJEBRN O=S1(=O)CS/C(=N\C(=S)N(Cc2ccccc2)Cc2ccccc2)N1c1ccccc1 ZINC000017108236 556217322 /nfs/dbraw/zinc/21/73/22/556217322.db2.gz CUYGGIZLHGIAKJ-VHXPQNKSSA-N 0 0 467.641 4.870 40 30 JJEBRN COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C\C(C)=C/c3ccccc3)SC2=S)C(C)=O)cc1 ZINC000017223357 556242905 /nfs/dbraw/zinc/24/29/05/556242905.db2.gz BCAAHXOACTWCSQ-ARBKZKPKSA-N 0 0 478.595 4.954 40 30 JJEBRN COc1ccc(C=CC(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018077242 556283912 /nfs/dbraw/zinc/28/39/12/556283912.db2.gz CVVDWDKBLUNTRL-IZZDOVSWSA-N 0 0 486.551 4.563 40 30 JJEBRN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000018114247 556289196 /nfs/dbraw/zinc/28/91/96/556289196.db2.gz WGGSKNRZUACCGH-MRXNPFEDSA-N 0 0 455.889 4.939 40 30 JJEBRN FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@H]1CCCO1 ZINC000013098397 556297057 /nfs/dbraw/zinc/29/70/57/556297057.db2.gz CZKNMVUFTWNBGV-QDAVTLSGSA-N 0 0 487.528 4.551 40 30 JJEBRN CCOc1cccc(N2C(=O)C[C@H](SC(=NC)Nc3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000018192512 556301248 /nfs/dbraw/zinc/30/12/48/556301248.db2.gz ICWGYBIYGKSFIB-KRWDZBQOSA-N 0 0 452.363 4.664 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F ZINC000019798443 556375855 /nfs/dbraw/zinc/37/58/55/556375855.db2.gz ZNIJEVKCFFYEBL-RYTUXRKISA-N 0 0 491.559 4.918 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 ZINC000032604382 556450340 /nfs/dbraw/zinc/45/03/40/556450340.db2.gz DXVAVIACIWVITP-HNNXBMFYSA-N 0 0 458.971 4.997 40 30 JJEBRN COc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OS(=O)(=O)c1ccccc1 ZINC000059193885 569602382 /nfs/dbraw/zinc/60/23/82/569602382.db2.gz RVEXTHQHZHPCOT-PCLIKHOPSA-N 0 0 479.583 5.341 40 30 JJEBRN Fc1ccc(COc2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000059418334 569603175 /nfs/dbraw/zinc/60/31/75/569603175.db2.gz IBFSKAHYPMKCLV-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Br)cc1 ZINC000059445104 569603976 /nfs/dbraw/zinc/60/39/76/569603976.db2.gz WSBOBJYUOVJMRQ-ZVHZXABRSA-N 0 0 489.391 4.658 40 30 JJEBRN CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCC ZINC000059484740 569605186 /nfs/dbraw/zinc/60/51/86/569605186.db2.gz AUOQJUYCLHNOSJ-ZVHZXABRSA-N 0 0 458.356 4.795 40 30 JJEBRN Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000033389189 569625511 /nfs/dbraw/zinc/62/55/11/569625511.db2.gz VPDBSUZTPWORCH-UHFFFAOYSA-N 0 0 454.577 4.808 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033785105 569635004 /nfs/dbraw/zinc/63/50/04/569635004.db2.gz SRQQXWLYXPPKJF-KRWDZBQOSA-N 0 0 489.576 4.978 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(Br)c1 ZINC000034690731 569645758 /nfs/dbraw/zinc/64/57/58/569645758.db2.gz GFVNPLYPNALKRO-LSHDLFTRSA-N 0 0 485.245 4.917 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034868954 569668156 /nfs/dbraw/zinc/66/81/56/569668156.db2.gz CIEFKWBGDBXRGP-MRXNPFEDSA-N 0 0 492.630 4.604 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2OC)cc1OC ZINC000035147131 569675773 /nfs/dbraw/zinc/67/57/73/569675773.db2.gz HBZGAEDYSIAPLD-SANMLTNESA-N 0 0 487.552 4.842 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)cc1OC ZINC000035147206 569675950 /nfs/dbraw/zinc/67/59/50/569675950.db2.gz JKKKWFVZVDEPIO-QHCPKHFHSA-N 0 0 463.555 4.895 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035164351 569676526 /nfs/dbraw/zinc/67/65/26/569676526.db2.gz MTQQGMLDNTXUNC-MHZLTWQESA-N 0 0 482.536 4.632 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035164356 569676545 /nfs/dbraw/zinc/67/65/45/569676545.db2.gz HNBCGHYTFGPSHL-MHZLTWQESA-N 0 0 482.536 4.632 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035164953 569676758 /nfs/dbraw/zinc/67/67/58/569676758.db2.gz RQUDRVHGCJQOPR-VWLOTQADSA-N 0 0 468.509 4.703 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164930 569676793 /nfs/dbraw/zinc/67/67/93/569676793.db2.gz XOHKBRXDDVSNIC-AREMUKBSSA-N 0 0 498.535 4.712 40 30 JJEBRN CCOc1ccc2nc(NC(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)sc2c1 ZINC000035292211 569679645 /nfs/dbraw/zinc/67/96/45/569679645.db2.gz VQDLCXMIDBNZJM-UHFFFAOYSA-N 0 0 480.571 4.863 40 30 JJEBRN COc1ccc(/C=N/N=C2/S/C(=C/c3ccc(OC)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000083294321 569708376 /nfs/dbraw/zinc/70/83/76/569708376.db2.gz LLLJNJLLZMJIGO-SZVVGYTGSA-N 0 0 459.527 4.920 40 30 JJEBRN Cc1ccc(S(=O)(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000098174836 569750762 /nfs/dbraw/zinc/75/07/62/569750762.db2.gz LXAVYSZWVNVOGC-UHFFFAOYSA-N 0 0 468.637 4.857 40 30 JJEBRN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036628668 569779162 /nfs/dbraw/zinc/77/91/62/569779162.db2.gz LOTICIIEHNCROU-RMKNXTFCSA-N 0 0 453.329 4.986 40 30 JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1 ZINC000036628941 569779255 /nfs/dbraw/zinc/77/92/55/569779255.db2.gz NMVWXKKUUFQUPE-SDNWHVSQSA-N 0 0 486.572 4.867 40 30 JJEBRN CC(C)(C)c1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1 ZINC000036629249 569779399 /nfs/dbraw/zinc/77/93/99/569779399.db2.gz CISZHRJRLZIIIT-AWNIVKPZSA-N 0 0 485.544 4.885 40 30 JJEBRN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101247229 569788085 /nfs/dbraw/zinc/78/80/85/569788085.db2.gz CZXINPNTHRBICH-QKDODKLFSA-N 0 0 497.551 4.797 40 30 JJEBRN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](c3ccccc3)CC4)C2=O)cc1 ZINC000101654071 569802444 /nfs/dbraw/zinc/80/24/44/569802444.db2.gz XXGKMGOFSRDVMS-HOYKHHGWSA-N 0 0 469.566 4.659 40 30 JJEBRN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 ZINC000101654067 569802447 /nfs/dbraw/zinc/80/24/47/569802447.db2.gz XXGKMGOFSRDVMS-MHECFPHRSA-N 0 0 469.566 4.659 40 30 JJEBRN COc1cc(NC(=O)CO/N=C(\C)c2ccc(-c3ccc(F)cc3)s2)cc(OC)c1OC ZINC000040118731 569816489 /nfs/dbraw/zinc/81/64/89/569816489.db2.gz CWVVQXFHGNJSAT-VULFUBBASA-N 0 0 458.511 4.959 40 30 JJEBRN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102767408 569823321 /nfs/dbraw/zinc/82/33/21/569823321.db2.gz CZXINPNTHRBICH-KWXIBIRDSA-N 0 0 497.551 4.797 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984571 569830474 /nfs/dbraw/zinc/83/04/74/569830474.db2.gz YHYNNFTUUWTGOF-UGAWCQMHSA-N 0 0 453.494 4.621 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2Cl)cc1 ZINC000044792843 569839114 /nfs/dbraw/zinc/83/91/14/569839114.db2.gz YUIADUBIYQGQAY-UHFFFAOYSA-N 0 0 453.951 4.549 40 30 JJEBRN O=C1NC(=O)[C@@]2(CCC/C2=N\c2ccc(Br)cc2)[C@H]2C=CN(Cc3ccccc3)C=C12 ZINC000104214640 569843256 /nfs/dbraw/zinc/84/32/56/569843256.db2.gz ZNQWKZGTBHOGBT-FAITXVDUSA-N 0 0 476.374 4.878 40 30 JJEBRN CC(C)(C)[N+]([O-])=C[C@]1([C@@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O ZINC000104272979 569844431 /nfs/dbraw/zinc/84/44/31/569844431.db2.gz CUZYUYGTOWGSBY-VSGBNLITSA-N 0 0 460.574 4.596 40 30 JJEBRN CC/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C(=O)N1CC ZINC000105360482 569852829 /nfs/dbraw/zinc/85/28/29/569852829.db2.gz ZAATZUDDAJMWOY-TVNBHEQGSA-N 0 0 461.946 4.809 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 ZINC000105509560 569853086 /nfs/dbraw/zinc/85/30/86/569853086.db2.gz QJDMPYXPCYRHNI-RGVLZGJSSA-N 0 0 468.338 4.558 40 30 JJEBRN O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccc(F)cc1 ZINC000107565196 569856544 /nfs/dbraw/zinc/85/65/44/569856544.db2.gz AMIPKIBVNHGNGL-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN COc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1 ZINC000107819571 569857559 /nfs/dbraw/zinc/85/75/59/569857559.db2.gz QHZNDWUTNWISKT-UHFFFAOYSA-N 0 0 486.568 4.756 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C ZINC000108083391 569858572 /nfs/dbraw/zinc/85/85/72/569858572.db2.gz FWNPFMGUHLMMGW-MOPGFXCFSA-N 0 0 458.628 4.537 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000108099370 569858580 /nfs/dbraw/zinc/85/85/80/569858580.db2.gz CPCNKVJRFZQHBJ-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000108177880 569858884 /nfs/dbraw/zinc/85/88/84/569858884.db2.gz JOMOFTHXKUTYFZ-UHFFFAOYSA-N 0 0 456.543 4.538 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 ZINC000108984299 569860213 /nfs/dbraw/zinc/86/02/13/569860213.db2.gz KCTFWMZAKDEOEJ-UHFFFAOYSA-N 0 0 486.568 4.756 40 30 JJEBRN CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000109912781 569860632 /nfs/dbraw/zinc/86/06/32/569860632.db2.gz RKVDPFNRQHZBFH-UHFFFAOYSA-N 0 0 483.428 4.501 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000137580549 569865032 /nfs/dbraw/zinc/86/50/32/569865032.db2.gz GZDYJSCEGYKXBI-KIOZCILKSA-N 0 0 479.495 4.660 40 30 JJEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000142841733 569867541 /nfs/dbraw/zinc/86/75/41/569867541.db2.gz AWDYLOGYWCRSPS-RBRLEXCSSA-N 0 0 476.601 4.884 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1F ZINC000195569692 569873613 /nfs/dbraw/zinc/87/36/13/569873613.db2.gz WGMFWWFLDZPEKW-UHFFFAOYSA-N 0 0 465.323 4.903 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccccc1C#N ZINC000205763548 569874262 /nfs/dbraw/zinc/87/42/62/569874262.db2.gz WZMJHOOYNHJSDC-WSDLNYQXSA-N 0 0 480.542 4.524 40 30 JJEBRN C#CCOc1c(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)cc1OC ZINC000214222731 569876438 /nfs/dbraw/zinc/87/64/38/569876438.db2.gz BYRGRDWYFUUFOB-VCHYOVAHSA-N 0 0 476.323 4.845 40 30 JJEBRN C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)cc1OC ZINC000214377797 569876596 /nfs/dbraw/zinc/87/65/96/569876596.db2.gz JXOHONUVMDFBLQ-VCHYOVAHSA-N 0 0 476.323 4.845 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O ZINC000224572816 569949064 /nfs/dbraw/zinc/94/90/64/569949064.db2.gz HSHWTDOAQZQUBJ-UHFFFAOYSA-N 0 0 488.609 4.594 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccccc1C(=O)OC ZINC000408594674 569965618 /nfs/dbraw/zinc/96/56/18/569965618.db2.gz JJTFTJPTFUAWAR-UHFFFAOYSA-N 0 0 488.569 4.714 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000408595732 569966282 /nfs/dbraw/zinc/96/62/82/569966282.db2.gz MRAAUBCYPXXEHL-UHFFFAOYSA-N 0 0 494.617 4.956 40 30 JJEBRN N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 ZINC000408595773 569966285 /nfs/dbraw/zinc/96/62/85/569966285.db2.gz NZVWAAAKYNXCPD-VULFUBBASA-N 0 0 464.319 4.889 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000408596248 569966749 /nfs/dbraw/zinc/96/67/49/569966749.db2.gz QPSXDLFUVOULDN-UHFFFAOYSA-N 0 0 460.559 4.936 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1cc(Br)ccc1O ZINC000408599868 569968190 /nfs/dbraw/zinc/96/81/90/569968190.db2.gz NGUQULUNVBNBAB-UHFFFAOYSA-N 0 0 477.359 4.778 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 ZINC000408601631 569969131 /nfs/dbraw/zinc/96/91/31/569969131.db2.gz AYCXOKLMPXRBEC-UHFFFAOYSA-N 0 0 463.770 4.616 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 ZINC000408603870 569970179 /nfs/dbraw/zinc/97/01/79/569970179.db2.gz GIRNWQKHJBJLIB-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 ZINC000408614951 569974317 /nfs/dbraw/zinc/97/43/17/569974317.db2.gz KCTSCTYYUXRFCQ-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 ZINC000408626302 569980706 /nfs/dbraw/zinc/98/07/06/569980706.db2.gz WFMUOPZRGGNNPA-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 ZINC000408627543 569981137 /nfs/dbraw/zinc/98/11/37/569981137.db2.gz OBEIDMRZBBJKBH-IBGZPJMESA-N 0 0 466.559 4.837 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 ZINC000408627901 569981261 /nfs/dbraw/zinc/98/12/61/569981261.db2.gz RGRKHSWRWFWWHL-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)s1 ZINC000225233308 569984647 /nfs/dbraw/zinc/98/46/47/569984647.db2.gz GUKLKLJOMRZSQT-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(I)c1OCC ZINC000408668793 570006208 /nfs/dbraw/zinc/00/62/08/570006208.db2.gz RBZKEUGAYIHLNE-IZZDOVSWSA-N 0 0 452.288 4.993 40 30 JJEBRN CCOc1cc(C=NNc2nc3ccccc3n2CC)cc(I)c1OCC ZINC000408692761 570015608 /nfs/dbraw/zinc/01/56/08/570015608.db2.gz UOYQWUNLZGSIQA-LPYMAVHISA-N 0 0 478.334 4.904 40 30 JJEBRN CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OCC ZINC000408729724 570028807 /nfs/dbraw/zinc/02/88/07/570028807.db2.gz IVWPODFVQGAHAP-OVVQPSECSA-N 0 0 464.587 4.982 40 30 JJEBRN Clc1cccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1Cl ZINC000408731249 570029170 /nfs/dbraw/zinc/02/91/70/570029170.db2.gz ZHSJHXRSIUQFLH-QFEZKATASA-N 0 0 450.333 4.955 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000226013964 570032778 /nfs/dbraw/zinc/03/27/78/570032778.db2.gz LRPHRFNQRUYPPX-UHFFFAOYSA-N 0 0 474.369 4.695 40 30 JJEBRN O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(Br)cc1 ZINC000408749219 570033550 /nfs/dbraw/zinc/03/35/50/570033550.db2.gz LPVHWCCXTXKCQM-RIYZIHGNSA-N 0 0 485.144 4.945 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1OC ZINC000408749540 570033657 /nfs/dbraw/zinc/03/36/57/570033657.db2.gz QKTDAGKMEAGSBG-LICLKQGHSA-N 0 0 480.327 4.590 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccccc3)c(I)c2)nc1 ZINC000408749838 570033778 /nfs/dbraw/zinc/03/37/78/570033778.db2.gz JJAQEXUVFSYISN-JJFYIABZSA-N 0 0 474.258 4.619 40 30 JJEBRN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Cl)cc2)c(C)c1 ZINC000226043794 570033835 /nfs/dbraw/zinc/03/38/35/570033835.db2.gz DNCVCTCZMCBNPQ-UHFFFAOYSA-N 0 0 482.005 4.967 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1 ZINC000408750590 570034053 /nfs/dbraw/zinc/03/40/53/570034053.db2.gz PDIIDMYVHBLWOJ-KSEXSDGBSA-N 0 0 457.284 4.786 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(OC)c1O ZINC000408752481 570034617 /nfs/dbraw/zinc/03/46/17/570034617.db2.gz AWFSSYCHCYXPSL-SXGWCWSVSA-N 0 0 463.353 4.680 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1OC ZINC000408753882 570034989 /nfs/dbraw/zinc/03/49/89/570034989.db2.gz RJBHGLIMEMWGPG-GZTJUZNOSA-N 0 0 480.327 4.590 40 30 JJEBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1Cl ZINC000226076326 570036156 /nfs/dbraw/zinc/03/61/56/570036156.db2.gz AMVJOXVGZIUEQU-UHFFFAOYSA-N 0 0 498.004 4.634 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)S2)cc1 ZINC000408760060 570036537 /nfs/dbraw/zinc/03/65/37/570036537.db2.gz QTNPYQYCOHVTEX-BOPFTXTBSA-N 0 0 494.354 4.762 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)S2)cc1 ZINC000408763702 570037515 /nfs/dbraw/zinc/03/75/15/570037515.db2.gz QHPYYFNJYGEYCO-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN COc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000226364218 570037613 /nfs/dbraw/zinc/03/76/13/570037613.db2.gz ZAAUKQVLWSVCNG-GXHLCREISA-N 0 0 452.075 4.994 40 30 JJEBRN CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 ZINC000408766296 570038004 /nfs/dbraw/zinc/03/80/04/570038004.db2.gz BPFXLYXGGFYDIE-BRJLIKDPSA-N 0 0 460.317 4.991 40 30 JJEBRN COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)c(OC)c1 ZINC000408770987 570038888 /nfs/dbraw/zinc/03/88/88/570038888.db2.gz BRTKLISKURTMDH-OPEKNORGSA-N 0 0 476.316 4.609 40 30 JJEBRN Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000408781756 570041894 /nfs/dbraw/zinc/04/18/94/570041894.db2.gz FPKDRIFVZSERIG-JLPGSUDCSA-N 0 0 476.577 4.961 40 30 JJEBRN COc1ccc(C)cc1/N=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000408782303 570042092 /nfs/dbraw/zinc/04/20/92/570042092.db2.gz HERMRJHDYVOKBS-WSDLNYQXSA-N 0 0 463.353 4.588 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)cc1 ZINC000408782725 570042104 /nfs/dbraw/zinc/04/21/04/570042104.db2.gz IVHJUPGFQGMHQO-PKAZHMFMSA-N 0 0 475.570 4.736 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC ZINC000408788385 570043532 /nfs/dbraw/zinc/04/35/32/570043532.db2.gz FERUBXQKPDGPHU-ABSINIAXSA-N 0 0 482.602 4.528 40 30 JJEBRN O=C(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)C(=O)Nc1cccc(Cl)c1 ZINC000408789939 570043834 /nfs/dbraw/zinc/04/38/34/570043834.db2.gz OUFGTIVMIVCQNZ-YSURURNPSA-N 0 0 478.705 4.840 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408798566 570044820 /nfs/dbraw/zinc/04/48/20/570044820.db2.gz VXQVLVUFTRCFFU-XMMPIXPASA-N 0 0 482.492 4.915 40 30 JJEBRN C#CCOc1ccc2ccccc2c1[C@H]([C@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O ZINC000408813112 570049655 /nfs/dbraw/zinc/04/96/55/570049655.db2.gz FESZAQJOVAIUOY-TYXITDFZSA-N 0 0 476.613 4.668 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O ZINC000408816286 570050546 /nfs/dbraw/zinc/05/05/46/570050546.db2.gz LDLBGNCBLOBEII-YVLHZVERSA-N 0 0 460.309 4.814 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)OC)cc2)NC1=O ZINC000408816953 570050810 /nfs/dbraw/zinc/05/08/10/570050810.db2.gz KIRGDFFVWOVONR-PDGQHHTCSA-N 0 0 473.348 4.692 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000408846525 570054726 /nfs/dbraw/zinc/05/47/26/570054726.db2.gz SUBVZGFJDFTAAD-LJQANCHMSA-N 0 0 454.320 4.589 40 30 JJEBRN O=S(=O)(N/N=C\c1cccn1-c1ccc(Br)cc1)c1ccc2ccccc2c1 ZINC000408851475 570055519 /nfs/dbraw/zinc/05/55/19/570055519.db2.gz KKBKCSCCRJSGGB-HAHDFKILSA-N 0 0 454.349 4.705 40 30 JJEBRN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N)c1ccccc1 ZINC000245228954 570055880 /nfs/dbraw/zinc/05/58/80/570055880.db2.gz JRONCDZFHHMDRE-ZWKOTPCHSA-N 0 0 450.564 4.807 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC ZINC000408870564 570059516 /nfs/dbraw/zinc/05/95/16/570059516.db2.gz WBJJUZXFMBELGK-UNOMPAQXSA-N 0 0 488.924 4.565 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000408870595 570059563 /nfs/dbraw/zinc/05/95/63/570059563.db2.gz TZNSBOJAMUUMEE-ODLFYWEKSA-N 0 0 492.475 4.954 40 30 JJEBRN C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000408871048 570059683 /nfs/dbraw/zinc/05/96/83/570059683.db2.gz VNGTWBKXVJESHF-UHFFFAOYSA-N 0 0 456.885 4.935 40 30 JJEBRN CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 ZINC000408872151 570059973 /nfs/dbraw/zinc/05/99/73/570059973.db2.gz AAEOZGOMANSBBE-RPPGKUMJSA-N 0 0 488.327 4.769 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1C ZINC000408877369 570061662 /nfs/dbraw/zinc/06/16/62/570061662.db2.gz VKCZGRYWEWYJKA-WYMPLXKRSA-N 0 0 454.324 4.664 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4)c3)S2)cc1 ZINC000408892721 570066216 /nfs/dbraw/zinc/06/62/16/570066216.db2.gz CASWTNPQWLBPLW-QNGOZBTKSA-N 0 0 450.541 4.654 40 30 JJEBRN Cc1ccc(C(=O)Oc2ccc(Br)cc2CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408896148 570067159 /nfs/dbraw/zinc/06/71/59/570067159.db2.gz PKSZGESMRIGRLQ-FOKLQQMPSA-N 0 0 455.268 4.726 40 30 JJEBRN NC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000408897786 570067573 /nfs/dbraw/zinc/06/75/73/570067573.db2.gz UAPABBDHRCRWOV-IFRROFPPSA-N 0 0 477.609 4.611 40 30 JJEBRN CCc1ccccc1/N=C1\S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1CC ZINC000408909867 570072212 /nfs/dbraw/zinc/07/22/12/570072212.db2.gz FGOVZAKMBPFRNV-FTJNEJEMSA-N 0 0 466.563 4.618 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc1OC ZINC000408913390 570073989 /nfs/dbraw/zinc/07/39/89/570073989.db2.gz TZYRFKWWYRGBNC-IKMQVZDESA-N 0 0 468.575 4.878 40 30 JJEBRN O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br)Nc1ccccc1 ZINC000408914895 570074750 /nfs/dbraw/zinc/07/47/50/570074750.db2.gz ZNFATRXFWXSPHR-UHFFFAOYSA-N 0 0 462.299 4.929 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1OC ZINC000408914721 570074713 /nfs/dbraw/zinc/07/47/13/570074713.db2.gz XHQDSAOYPSGESV-MDIFQPDJSA-N 0 0 454.548 4.650 40 30 JJEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 ZINC000408918303 570076131 /nfs/dbraw/zinc/07/61/31/570076131.db2.gz IVYSFTZLFOBKJN-URFUVCHWSA-N 0 0 462.332 4.917 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408929209 570079315 /nfs/dbraw/zinc/07/93/15/570079315.db2.gz IIHNGGPFDZZHGF-KLCORTCGSA-N 0 0 466.607 4.730 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Cl)c1OC ZINC000408930288 570079593 /nfs/dbraw/zinc/07/95/93/570079593.db2.gz UYLGGZFKSQOFTA-SYUAUQEVSA-N 0 0 488.009 4.818 40 30 JJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408931594 570080118 /nfs/dbraw/zinc/08/01/18/570080118.db2.gz NQTKOVZWBHBORW-OGLMXYFKSA-N 0 0 479.964 4.953 40 30 JJEBRN C#CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408931862 570080380 /nfs/dbraw/zinc/08/03/80/570080380.db2.gz REJLORKJKBDWHG-OEAKJJBVSA-N 0 0 478.184 4.811 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408949751 570083836 /nfs/dbraw/zinc/08/38/36/570083836.db2.gz BYKBJLUIMMQSKG-CMEWOCMCSA-N 0 0 463.559 4.745 40 30 JJEBRN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1Br ZINC000408949809 570083848 /nfs/dbraw/zinc/08/38/48/570083848.db2.gz CHLXMHODTSKPSL-CPNJWEJPSA-N 0 0 457.349 4.751 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1 ZINC000408951695 570084250 /nfs/dbraw/zinc/08/42/50/570084250.db2.gz JRIFOENDYGUPMD-LDADJPATSA-N 0 0 458.337 4.642 40 30 JJEBRN Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1C ZINC000408958439 570085084 /nfs/dbraw/zinc/08/50/84/570085084.db2.gz YVEIYUZFVLLKRY-IBGZPJMESA-N 0 0 492.391 4.840 40 30 JJEBRN Cc1cc(C)cc(OCC(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c1 ZINC000408958226 570085127 /nfs/dbraw/zinc/08/51/27/570085127.db2.gz XYBJFYAQQIMXLA-KRWDZBQOSA-N 0 0 472.401 4.838 40 30 JJEBRN CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(Cl)cc1 ZINC000408961111 570085877 /nfs/dbraw/zinc/08/58/77/570085877.db2.gz ADLMWFQDIUSRSX-KTVYXKAUSA-N 0 0 470.719 4.884 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408962310 570086370 /nfs/dbraw/zinc/08/63/70/570086370.db2.gz HBHIMMNECYZINY-UDWIEESQSA-N 0 0 462.487 4.991 40 30 JJEBRN O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(O)c(I)c1 ZINC000408962874 570086540 /nfs/dbraw/zinc/08/65/40/570086540.db2.gz KTSQVLAEGMOZFL-AUWJEWJLSA-N 0 0 456.692 4.542 40 30 JJEBRN COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1C ZINC000408967333 570087877 /nfs/dbraw/zinc/08/78/77/570087877.db2.gz UZGMPILMXAWQPI-HYARGMPZSA-N 0 0 461.543 4.781 40 30 JJEBRN CCOc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(Cl)c1O ZINC000408975190 570089547 /nfs/dbraw/zinc/08/95/47/570089547.db2.gz KDEZPMGJMJECEK-VULFUBBASA-N 0 0 485.951 4.948 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)cc1O ZINC000408983516 570091467 /nfs/dbraw/zinc/09/14/67/570091467.db2.gz KYVKXPRXQDURIB-CFAWKHNNSA-N 0 0 490.493 4.667 40 30 JJEBRN C#CCOc1c(Cl)cc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000408995416 570095219 /nfs/dbraw/zinc/09/52/19/570095219.db2.gz CNKJIHRWJQFUIA-RGEXLXHISA-N 0 0 469.946 4.904 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O ZINC000409006730 570098271 /nfs/dbraw/zinc/09/82/71/570098271.db2.gz KZZUMFJVEAUQJF-QNGOZBTKSA-N 0 0 481.570 4.654 40 30 JJEBRN CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC ZINC000409041407 570107626 /nfs/dbraw/zinc/10/76/26/570107626.db2.gz VRTROOPSAVBCDI-HCGXMYGOSA-N 0 0 455.168 4.960 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O ZINC000409043153 570108037 /nfs/dbraw/zinc/10/80/37/570108037.db2.gz QBBGQNQNSSTFFA-VXLYETTFSA-N 0 0 476.323 4.845 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000409050579 570109780 /nfs/dbraw/zinc/10/97/80/570109780.db2.gz XFILGCWNIZVEIL-WOJGMQOQSA-N 0 0 473.304 4.606 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O ZINC000409051519 570110081 /nfs/dbraw/zinc/11/00/81/570110081.db2.gz DPZDXNAACHULFR-JCMHNJIXSA-N 0 0 495.597 4.982 40 30 JJEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Cl ZINC000409055166 570111348 /nfs/dbraw/zinc/11/13/48/570111348.db2.gz DCMYRRBQDZLVHS-ZHZULCJRSA-N 0 0 470.978 4.615 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC ZINC000409055015 570111351 /nfs/dbraw/zinc/11/13/51/570111351.db2.gz XGDZTANGBNJIQJ-UYRXBGFRSA-N 0 0 461.898 4.615 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O ZINC000409056726 570112132 /nfs/dbraw/zinc/11/21/32/570112132.db2.gz SXSLKEXXHDGHPG-STZFKDTASA-N 0 0 481.570 4.572 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000409060272 570113821 /nfs/dbraw/zinc/11/38/21/570113821.db2.gz ZBXDTIWOKWOAAW-KGENOOAVSA-N 0 0 464.499 4.580 40 30 JJEBRN CCOc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(I)c1OCC ZINC000409060894 570114094 /nfs/dbraw/zinc/11/40/94/570114094.db2.gz WXIOSIIBWFIZRO-CIAFOILYSA-N 0 0 494.358 4.518 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC ZINC000409062362 570114958 /nfs/dbraw/zinc/11/49/58/570114958.db2.gz SMTCUKDGXNBAGJ-PTNGSMBKSA-N 0 0 473.332 4.701 40 30 JJEBRN CCN(CC)c1ccc(C=[NH+][N-]c2ccccc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409063182 570115354 /nfs/dbraw/zinc/11/53/54/570115354.db2.gz IFWLAZNKELKPKV-YZSQISJMSA-N 0 0 461.522 4.905 40 30 JJEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000409064252 570115721 /nfs/dbraw/zinc/11/57/21/570115721.db2.gz CKDWZUFSNBNNQZ-LPYMAVHISA-N 0 0 491.319 4.884 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1O ZINC000409065801 570116380 /nfs/dbraw/zinc/11/63/80/570116380.db2.gz NJCAMYYKDMPJKS-UHFFFAOYSA-N 0 0 454.482 4.713 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O ZINC000409066151 570116492 /nfs/dbraw/zinc/11/64/92/570116492.db2.gz KCQHCMQVLMYFET-LDADJPATSA-N 0 0 458.923 4.588 40 30 JJEBRN C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409069459 570117731 /nfs/dbraw/zinc/11/77/31/570117731.db2.gz XUTSDEIYPIOOHE-LFVJCYFKSA-N 0 0 452.488 4.850 40 30 JJEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409081487 570121672 /nfs/dbraw/zinc/12/16/72/570121672.db2.gz PLRXTZZDRYMRCR-ZHZULCJRSA-N 0 0 483.929 4.851 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OCC)ccc3ccc(OCC)cc32)C1=O ZINC000409086373 570123285 /nfs/dbraw/zinc/12/32/85/570123285.db2.gz VHGRYIJCALMWHS-ZHZULCJRSA-N 0 0 469.559 4.595 40 30 JJEBRN C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409088662 570124050 /nfs/dbraw/zinc/12/40/50/570124050.db2.gz GIESLWYDJOHXLO-UNOMPAQXSA-N 0 0 461.923 4.551 40 30 JJEBRN COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1OC ZINC000409090418 570124574 /nfs/dbraw/zinc/12/45/74/570124574.db2.gz PKEPFDUDPSBXSS-ZMFRSBBQSA-N 0 0 454.548 4.926 40 30 JJEBRN C=CCOc1c(I)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409092581 570125338 /nfs/dbraw/zinc/12/53/38/570125338.db2.gz XDICHEDLCZGUPD-AQHIEDMUSA-N 0 0 477.224 4.724 40 30 JJEBRN CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000409092610 570125373 /nfs/dbraw/zinc/12/53/73/570125373.db2.gz XHMOHXQNTOYBMC-VYYCAZPPSA-N 0 0 466.559 4.842 40 30 JJEBRN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(I)c1OC(C)C ZINC000409093919 570125901 /nfs/dbraw/zinc/12/59/01/570125901.db2.gz BPBWOOZEEFEKCX-LIMNOBDPSA-N 0 0 479.240 4.947 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409096117 570126654 /nfs/dbraw/zinc/12/66/54/570126654.db2.gz JVHVHMZMYBLBAM-IPBVOBEMSA-N 0 0 462.403 4.712 40 30 JJEBRN C#CCOc1c(I)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409096645 570126964 /nfs/dbraw/zinc/12/69/64/570126964.db2.gz KSOACAMSLUCGOW-YSURURNPSA-N 0 0 489.235 4.562 40 30 JJEBRN CCOC(=O)COc1ccc(Br)cc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409097118 570127126 /nfs/dbraw/zinc/12/71/26/570127126.db2.gz MNURRRWEYQKLLS-NUGSKGIGSA-N 0 0 490.232 4.764 40 30 JJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2ccc(F)cc2)c(I)c1 ZINC000409108457 570131149 /nfs/dbraw/zinc/13/11/49/570131149.db2.gz UEHJYMUOZZFCHB-FOKLQQMPSA-N 0 0 492.248 4.759 40 30 JJEBRN CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409114118 570133287 /nfs/dbraw/zinc/13/32/87/570133287.db2.gz CKHPMSZYGFPFOR-WSDLNYQXSA-N 0 0 496.461 4.967 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000409123409 570136737 /nfs/dbraw/zinc/13/67/37/570136737.db2.gz BRDSJTWKPXEAAK-DEOSSOPVSA-N 0 0 455.510 4.883 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O ZINC000409126985 570138422 /nfs/dbraw/zinc/13/84/22/570138422.db2.gz IKNMTRDZYTYNTB-XDHOZWIPSA-N 0 0 471.351 4.814 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 ZINC000409130309 570139809 /nfs/dbraw/zinc/13/98/09/570139809.db2.gz LFTYUDPTDYPXKI-JVQGUPLVSA-N 0 0 453.498 4.605 40 30 JJEBRN CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O ZINC000409131941 570140480 /nfs/dbraw/zinc/14/04/80/570140480.db2.gz PUIHWVXLGFOPNY-YBEGLDIGSA-N 0 0 465.756 4.902 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O ZINC000409136017 570142391 /nfs/dbraw/zinc/14/23/91/570142391.db2.gz VWFYOXQDSCLAHV-GZTJUZNOSA-N 0 0 494.716 4.602 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000409137681 570143027 /nfs/dbraw/zinc/14/30/27/570143027.db2.gz XXSQGXUECUIQGN-HXUWFJFHSA-N 0 0 487.911 4.531 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409139750 570144017 /nfs/dbraw/zinc/14/40/17/570144017.db2.gz DTCPYEHNWQPESP-QGZVFWFLSA-N 0 0 480.767 4.934 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccco2)ccc1OC(=O)c1ccco1 ZINC000409142483 570145205 /nfs/dbraw/zinc/14/52/05/570145205.db2.gz KNMKOQHVENZWGT-UHFFFAOYSA-N 0 0 469.453 4.750 40 30 JJEBRN C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000409144671 570146200 /nfs/dbraw/zinc/14/62/00/570146200.db2.gz ZNAUCEZGHRZNIM-GFGGGFFZSA-N 0 0 452.576 4.690 40 30 JJEBRN CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000409144885 570146338 /nfs/dbraw/zinc/14/63/38/570146338.db2.gz PMGSKFZMABMYFL-QFIPXVFZSA-N 0 0 483.948 4.782 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O ZINC000409148484 570148111 /nfs/dbraw/zinc/14/81/11/570148111.db2.gz YZDMIJWFOISKSF-LICLKQGHSA-N 0 0 477.742 4.769 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O ZINC000409150599 570148981 /nfs/dbraw/zinc/14/89/81/570148981.db2.gz CMHMHGPEEHBLPK-XDHOZWIPSA-N 0 0 487.375 4.997 40 30 JJEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 ZINC000409151388 570149254 /nfs/dbraw/zinc/14/92/54/570149254.db2.gz BABGWIOEODMGCG-CIAFOILYSA-N 0 0 459.483 4.502 40 30 JJEBRN CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409154838 570150195 /nfs/dbraw/zinc/15/01/95/570150195.db2.gz HOHCXRZBSLAIBS-OCKHKDLRSA-N 0 0 473.348 4.965 40 30 JJEBRN CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 ZINC000409171173 570154973 /nfs/dbraw/zinc/15/49/73/570154973.db2.gz YLKMFVFZWHQCMX-LQLRGMOSSA-N 0 0 479.602 4.572 40 30 JJEBRN COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409171727 570155104 /nfs/dbraw/zinc/15/51/04/570155104.db2.gz FZOGFHBKWSDHPM-QGMBQPNBSA-N 0 0 459.321 4.574 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O ZINC000409175182 570156504 /nfs/dbraw/zinc/15/65/04/570156504.db2.gz WYPVOAIZTAOHLP-OEAKJJBVSA-N 0 0 469.522 4.812 40 30 JJEBRN COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C ZINC000409175327 570156610 /nfs/dbraw/zinc/15/66/10/570156610.db2.gz XFGLBHXEOSYUOH-YDZHTSKRSA-N 0 0 471.538 4.989 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OCC)c1OCC ZINC000409177330 570157477 /nfs/dbraw/zinc/15/74/77/570157477.db2.gz DSDGLKRXRKRQME-HMMYKYKNSA-N 0 0 468.600 4.759 40 30 JJEBRN O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(Cl)cc1Cl ZINC000409201505 570165497 /nfs/dbraw/zinc/16/54/97/570165497.db2.gz NWWABYHZOUSFLU-CFRMEGHHSA-N 0 0 487.351 4.688 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OCC ZINC000409206025 570167214 /nfs/dbraw/zinc/16/72/14/570167214.db2.gz GVZBUDIEBPMJAB-PDGQHHTCSA-N 0 0 491.432 4.816 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC ZINC000409208461 570168247 /nfs/dbraw/zinc/16/82/47/570168247.db2.gz CHZRKACIZRTZSE-LICLKQGHSA-N 0 0 498.395 4.648 40 30 JJEBRN O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(Cl)cc1Cl ZINC000409214275 570171515 /nfs/dbraw/zinc/17/15/15/570171515.db2.gz SBMCDCSWIMSWIG-MXAYSNPKSA-N 0 0 495.330 4.864 40 30 JJEBRN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O ZINC000409217767 570173310 /nfs/dbraw/zinc/17/33/10/570173310.db2.gz BHWSFXCDVNVFQF-UHFFFAOYSA-N 0 0 494.632 4.655 40 30 JJEBRN Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1 ZINC000409224198 570175395 /nfs/dbraw/zinc/17/53/95/570175395.db2.gz KBTWCTYDRRJEBO-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000409229751 570177261 /nfs/dbraw/zinc/17/72/61/570177261.db2.gz UPHBZILPWABOAP-SBEYKLCGSA-N 0 0 492.645 4.756 40 30 JJEBRN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000409233349 570178705 /nfs/dbraw/zinc/17/87/05/570178705.db2.gz FRMURIXMXGTDCR-LPYMAVHISA-N 0 0 456.571 4.999 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409233988 570178908 /nfs/dbraw/zinc/17/89/08/570178908.db2.gz VFEKBYBWJOSMMU-WSDLNYQXSA-N 0 0 473.916 4.892 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccc(F)cc1 ZINC000409233918 570178919 /nfs/dbraw/zinc/17/89/19/570178919.db2.gz INPNWRVCMIRNTH-ACPJCONHSA-N 0 0 462.550 4.956 40 30 JJEBRN CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329021696 570182061 /nfs/dbraw/zinc/18/20/61/570182061.db2.gz OHIHUHJVGDSLBQ-LBPRGKRZSA-N 0 0 476.343 4.549 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409241871 570182290 /nfs/dbraw/zinc/18/22/90/570182290.db2.gz ZDMKQZBSJTZEKZ-SYFXMVHNSA-N 0 0 463.353 4.796 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC ZINC000409246066 570184250 /nfs/dbraw/zinc/18/42/50/570184250.db2.gz DKIWBWFYGGUUEO-WOJGMQOQSA-N 0 0 457.324 4.506 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 ZINC000409249344 570185352 /nfs/dbraw/zinc/18/53/52/570185352.db2.gz KGVJYQFVXHLAOM-MJCMWSLQSA-N 0 0 478.929 4.663 40 30 JJEBRN O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccccc1Cl ZINC000409259539 570187337 /nfs/dbraw/zinc/18/73/37/570187337.db2.gz AIZJUUISAAKVRA-GXHLCREISA-N 0 0 462.525 4.691 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1 ZINC000408530519 570187731 /nfs/dbraw/zinc/18/77/31/570187731.db2.gz JOUBLGZSTDSNHA-QNGOZBTKSA-N 0 0 450.541 4.654 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cccc1OC ZINC000408530386 570187734 /nfs/dbraw/zinc/18/77/34/570187734.db2.gz KTJUHLFNPIUNQE-MOSHPQCFSA-N 0 0 452.532 4.552 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)cc1Cl ZINC000409264422 570188228 /nfs/dbraw/zinc/18/82/28/570188228.db2.gz FQZDMKRRBLRSKT-SCDVKCJHSA-N 0 0 476.552 4.999 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 ZINC000409265160 570188249 /nfs/dbraw/zinc/18/82/49/570188249.db2.gz SMWOWMPTPGAUIM-UHFFFAOYSA-N 0 0 486.568 4.804 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000408532810 570188695 /nfs/dbraw/zinc/18/86/95/570188695.db2.gz VYTUBKCMTUFIHJ-ZHZULCJRSA-N 0 0 470.959 4.999 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000409275853 570189774 /nfs/dbraw/zinc/18/97/74/570189774.db2.gz MADPEUFRANCLLX-UHFFFAOYSA-N 0 0 467.279 4.772 40 30 JJEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409276778 570190039 /nfs/dbraw/zinc/19/00/39/570190039.db2.gz WIMKFAHVFHPRAM-UHFFFAOYSA-N 0 0 451.404 4.890 40 30 JJEBRN C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409278057 570190285 /nfs/dbraw/zinc/19/02/85/570190285.db2.gz CTYJQKJTCHWYNZ-UHFFFAOYSA-N 0 0 462.731 4.576 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)OC)cc2C)o1 ZINC000409279115 570190707 /nfs/dbraw/zinc/19/07/07/570190707.db2.gz GTCMZESEIUNJFC-UHFFFAOYSA-N 0 0 494.345 4.959 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OC)cc21 ZINC000409282009 570191416 /nfs/dbraw/zinc/19/14/16/570191416.db2.gz NVBZNPXDHNMVMB-UHFFFAOYSA-N 0 0 470.441 4.617 40 30 JJEBRN CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409281941 570191423 /nfs/dbraw/zinc/19/14/23/570191423.db2.gz NNIULIPUYWMHBN-UHFFFAOYSA-N 0 0 471.399 4.803 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Br ZINC000409284698 570192162 /nfs/dbraw/zinc/19/21/62/570192162.db2.gz UKALVVTVCSVECM-UHFFFAOYSA-N 0 0 498.377 4.641 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F ZINC000409285289 570192406 /nfs/dbraw/zinc/19/24/06/570192406.db2.gz NDUCRABVXWXMSX-UHFFFAOYSA-N 0 0 457.347 4.733 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1OC(C)=O ZINC000409289660 570193585 /nfs/dbraw/zinc/19/35/85/570193585.db2.gz HJPYHICEXWJTQT-UHFFFAOYSA-N 0 0 453.454 4.626 40 30 JJEBRN CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409289808 570193655 /nfs/dbraw/zinc/19/36/55/570193655.db2.gz IHIQYTGKIBKTIU-UHFFFAOYSA-N 0 0 495.171 4.519 40 30 JJEBRN COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C#N)n2)cc1OC ZINC000408548448 570194220 /nfs/dbraw/zinc/19/42/20/570194220.db2.gz RUHKDLIDJNURQB-UHFFFAOYSA-N 0 0 474.464 4.782 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)OC)c2ccccc12 ZINC000409292209 570194238 /nfs/dbraw/zinc/19/42/38/570194238.db2.gz SMXPXMGMKXXPQJ-OAHLLOKOSA-N 0 0 495.377 4.601 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc21 ZINC000409292558 570194301 /nfs/dbraw/zinc/19/43/01/570194301.db2.gz HCXOBJXXVMGBNI-UHFFFAOYSA-N 0 0 464.319 4.682 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c([N+](=O)[O-])c1 ZINC000409292948 570194410 /nfs/dbraw/zinc/19/44/10/570194410.db2.gz VZHNXDXGOOQWIB-UHFFFAOYSA-N 0 0 479.718 4.698 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Br)c1 ZINC000409293447 570194681 /nfs/dbraw/zinc/19/46/81/570194681.db2.gz YOEQPQGMNBHSRH-UHFFFAOYSA-N 0 0 479.172 4.899 40 30 JJEBRN COCCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 ZINC000408549956 570194776 /nfs/dbraw/zinc/19/47/76/570194776.db2.gz CCMKSQBXPOJMTR-KRCVYAJPSA-N 0 0 478.355 4.932 40 30 JJEBRN CCOC(=O)[C@H](C)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)c2ccccc21 ZINC000409294691 570194939 /nfs/dbraw/zinc/19/49/39/570194939.db2.gz BGWNJKZHUZEZOZ-HNNXBMFYSA-N 0 0 495.377 4.682 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409294503 570194955 /nfs/dbraw/zinc/19/49/55/570194955.db2.gz ATHYNXXSBVCXDW-MRXNPFEDSA-N 0 0 495.457 4.905 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccc(OC)cc1 ZINC000408550766 570195000 /nfs/dbraw/zinc/19/50/00/570195000.db2.gz JTGAJOYFAMMSII-FNUYTPMSSA-N 0 0 494.354 4.550 40 30 JJEBRN CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409296954 570195690 /nfs/dbraw/zinc/19/56/90/570195690.db2.gz VCMQKHKNQVRKKQ-AWEZNQCLSA-N 0 0 457.372 4.593 40 30 JJEBRN COc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 ZINC000409297713 570195829 /nfs/dbraw/zinc/19/58/29/570195829.db2.gz XEGLLUSTTMEOKH-UHFFFAOYSA-N 0 0 465.351 4.766 40 30 JJEBRN CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409297760 570195841 /nfs/dbraw/zinc/19/58/41/570195841.db2.gz LAQAATQCZYRGEI-GOSISDBHSA-N 0 0 477.561 4.665 40 30 JJEBRN CCOCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 ZINC000408553473 570195879 /nfs/dbraw/zinc/19/58/79/570195879.db2.gz ZJOAOAVQOGNRKM-KRCVYAJPSA-N 0 0 478.355 4.932 40 30 JJEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000409298236 570196044 /nfs/dbraw/zinc/19/60/44/570196044.db2.gz NYDRIIOGXGKMJB-UHFFFAOYSA-N 0 0 465.425 4.502 40 30 JJEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409300400 570196496 /nfs/dbraw/zinc/19/64/96/570196496.db2.gz YUTDCTYSHGHEGS-UHFFFAOYSA-N 0 0 481.430 4.516 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1OCC(=O)OC(C)C ZINC000409302585 570197157 /nfs/dbraw/zinc/19/71/57/570197157.db2.gz FLERFSLAZYIVAU-UHFFFAOYSA-N 0 0 477.561 4.665 40 30 JJEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(O)c1 ZINC000409303397 570197390 /nfs/dbraw/zinc/19/73/90/570197390.db2.gz IRPURORBAVTXKK-UHFFFAOYSA-N 0 0 452.436 4.736 40 30 JJEBRN COC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1OC ZINC000409305083 570197848 /nfs/dbraw/zinc/19/78/48/570197848.db2.gz MSGFJCCBMYTNMH-MRXNPFEDSA-N 0 0 497.979 4.929 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1OC ZINC000409306299 570197997 /nfs/dbraw/zinc/19/79/97/570197997.db2.gz OWGHWFVJISXBID-UHFFFAOYSA-N 0 0 458.356 4.746 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000409307290 570198247 /nfs/dbraw/zinc/19/82/47/570198247.db2.gz UKADSEPPPQCOPU-UHFFFAOYSA-N 0 0 464.437 4.612 40 30 JJEBRN CC(=O)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409307336 570198280 /nfs/dbraw/zinc/19/82/80/570198280.db2.gz SCSQVSNCPVJTJI-UHFFFAOYSA-N 0 0 451.404 4.890 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C ZINC000409309033 570198781 /nfs/dbraw/zinc/19/87/81/570198781.db2.gz AHDXEKGMELASGQ-UHFFFAOYSA-N 0 0 483.410 4.529 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 ZINC000409310513 570199008 /nfs/dbraw/zinc/19/90/08/570199008.db2.gz AOZVVYXDTIJDGV-UHFFFAOYSA-N 0 0 457.372 4.967 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 ZINC000409310974 570199187 /nfs/dbraw/zinc/19/91/87/570199187.db2.gz CYYXFMZSMJUXBB-UHFFFAOYSA-N 0 0 462.351 4.862 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 ZINC000409313832 570199720 /nfs/dbraw/zinc/19/97/20/570199720.db2.gz DKJXVSSNHSRIDL-UHFFFAOYSA-N 0 0 464.747 4.751 40 30 JJEBRN C=CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC ZINC000409315685 570200072 /nfs/dbraw/zinc/20/00/72/570200072.db2.gz VZVGOPLNURCHJR-UHFFFAOYSA-N 0 0 456.340 4.567 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC ZINC000409318340 570200657 /nfs/dbraw/zinc/20/06/57/570200657.db2.gz UXCKVESNHGKYOQ-UHFFFAOYSA-N 0 0 493.745 4.954 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F ZINC000409323251 570201563 /nfs/dbraw/zinc/20/15/63/570201563.db2.gz MRJQCPRSQQRODO-UHFFFAOYSA-N 0 0 453.315 4.924 40 30 JJEBRN CC(C)(C)C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1 ZINC000408562833 570201992 /nfs/dbraw/zinc/20/19/92/570201992.db2.gz DUTFHFXSTYYDCY-KRWDZBQOSA-N 0 0 486.384 4.504 40 30 JJEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc2c(c1)OCO2 ZINC000409326660 570202308 /nfs/dbraw/zinc/20/23/08/570202308.db2.gz MVENBKOOOIRLAF-UHFFFAOYSA-N 0 0 454.324 4.818 40 30 JJEBRN O=C([C@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408564309 570202492 /nfs/dbraw/zinc/20/24/92/570202492.db2.gz YLKKCBBNHIGZHE-WBVHZDCISA-N 0 0 498.782 4.532 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1cccc(C)c1 ZINC000409328690 570203101 /nfs/dbraw/zinc/20/31/01/570203101.db2.gz ZXGTUGOECPTMNZ-UHFFFAOYSA-N 0 0 450.564 4.737 40 30 JJEBRN C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC ZINC000408565551 570203353 /nfs/dbraw/zinc/20/33/53/570203353.db2.gz CJJBIGFLKLNYBP-HXUWFJFHSA-N 0 0 490.969 4.921 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 ZINC000408565509 570203363 /nfs/dbraw/zinc/20/33/63/570203363.db2.gz CCPLCBKDAVHKBH-LJQANCHMSA-N 0 0 491.342 4.599 40 30 JJEBRN C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC ZINC000408566178 570203620 /nfs/dbraw/zinc/20/36/20/570203620.db2.gz DYDRWKNFONAGHC-NRFANRHFSA-N 0 0 486.981 4.977 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC ZINC000408566334 570203768 /nfs/dbraw/zinc/20/37/68/570203768.db2.gz FJHOXQDQTHEHRZ-OAQYLSRUSA-N 0 0 458.515 4.788 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000409330749 570204092 /nfs/dbraw/zinc/20/40/92/570204092.db2.gz MGCMRTZNERXNKJ-PDGQHHTCSA-N 0 0 460.374 4.876 40 30 JJEBRN C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC ZINC000408575013 570205558 /nfs/dbraw/zinc/20/55/58/570205558.db2.gz VLERLUAOGMTMIJ-IBGZPJMESA-N 0 0 460.943 4.913 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3C)c(OC)c2)SC1=S ZINC000408574965 570205564 /nfs/dbraw/zinc/20/55/64/570205564.db2.gz NGLZNOPGFAEFSG-BKUYFWCQSA-N 0 0 468.600 4.717 40 30 JJEBRN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1 ZINC000408576499 570205955 /nfs/dbraw/zinc/20/59/55/570205955.db2.gz UXCFHBZMLKPTQJ-UHFFFAOYSA-N 0 0 457.482 4.574 40 30 JJEBRN CCOc1ccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1 ZINC000003181778 194235224 /nfs/dbraw/zinc/23/52/24/194235224.db2.gz NBKBSEKMXGOEMW-DAFNUICNSA-N 0 0 483.309 4.733 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 ZINC000004787950 194399283 /nfs/dbraw/zinc/39/92/83/194399283.db2.gz CGFOBBSKFYKKAR-XTZPKPCCSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 ZINC000004787633 194399292 /nfs/dbraw/zinc/39/92/92/194399292.db2.gz OZYPKJLMFYRROA-JEWAVWJGSA-N 0 0 471.981 4.829 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 ZINC000004787640 194399362 /nfs/dbraw/zinc/39/93/62/194399362.db2.gz OZYPKJLMFYRROA-UPNLOYSTSA-N 0 0 471.981 4.829 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000004762876 194396411 /nfs/dbraw/zinc/39/64/11/194396411.db2.gz XFSTXMVKJPURGL-DYHNYNMBSA-N 0 0 491.506 4.804 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000004764953 194396890 /nfs/dbraw/zinc/39/68/90/194396890.db2.gz OPWQPYNFLDJXTE-ZFGLAFRWSA-N 0 0 471.981 4.829 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 ZINC000004764683 194396983 /nfs/dbraw/zinc/39/69/83/194396983.db2.gz MUWPSNOHIWEFDT-PNDGYVOYSA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C ZINC000004767163 194397846 /nfs/dbraw/zinc/39/78/46/194397846.db2.gz KDLZEBWBENHNAW-OHOZJJFFSA-N 0 0 481.589 4.573 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000004767320 194398062 /nfs/dbraw/zinc/39/80/62/194398062.db2.gz FPLYPBVVPVQIBY-JVMOKEISSA-N 0 0 466.361 4.558 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(=O)c3c(C)cc4ccccn43)cc2[N+](=O)[O-])cc(OC)c1O ZINC000012600120 195045309 /nfs/dbraw/zinc/04/53/09/195045309.db2.gz XVCFYPSXLBGGCG-VULFUBBASA-N 0 0 474.473 4.556 40 30 JJEBRN COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)cc1 ZINC000012601311 195046892 /nfs/dbraw/zinc/04/68/92/195046892.db2.gz AVZMGSDVOWVDEK-UZDSLJDTSA-N 0 0 474.517 4.810 40 30 JJEBRN CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(OC(F)F)cc1 ZINC000012623796 195058350 /nfs/dbraw/zinc/05/83/50/195058350.db2.gz RPDOEXPXJBYYKR-NCGFVITGSA-N 0 0 495.523 4.814 40 30 JJEBRN C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058884173 195386348 /nfs/dbraw/zinc/38/63/48/195386348.db2.gz DIHFWLACCYXGFI-ONNMZWHZSA-N 0 0 470.529 4.927 40 30 JJEBRN CC/N=C1\S/C(=C\c2cc(Br)c(OCC)c(Br)c2)C(=O)N1CC ZINC000059104930 195388235 /nfs/dbraw/zinc/38/82/35/195388235.db2.gz RZLOIXWBUOXPPR-WHMPXDRYSA-N 0 0 462.207 4.922 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OC ZINC000059106056 195388923 /nfs/dbraw/zinc/38/89/23/195388923.db2.gz GOWTXVOJHQDUQS-RQZCQDPDSA-N 0 0 451.317 4.887 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OC ZINC000059106047 195388939 /nfs/dbraw/zinc/38/89/39/195388939.db2.gz RALNHEZVFUMCGM-MHWRWJLKSA-N 0 0 451.317 4.887 40 30 JJEBRN CCCCCCCCCCCCCCCCCCNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000059365304 195397993 /nfs/dbraw/zinc/39/79/93/195397993.db2.gz HQHQCEKUGWOYPS-CDCCBSOTSA-N 0 0 495.705 4.528 40 30 JJEBRN Clc1ccc(COc2ccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1 ZINC000059514556 195408701 /nfs/dbraw/zinc/40/87/01/195408701.db2.gz VTQRUZUGWOFIIE-WPWMEQJKSA-N 0 0 478.000 4.750 40 30 JJEBRN COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000106710901 195459558 /nfs/dbraw/zinc/45/95/58/195459558.db2.gz FXTJQZPEEMDLDY-OYKKKHCWSA-N 0 0 499.548 4.821 40 30 JJEBRN C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409232526 195510075 /nfs/dbraw/zinc/51/00/75/195510075.db2.gz QQJMTRUCQOGYHK-KGENOOAVSA-N 0 0 465.506 4.604 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409233231 195511735 /nfs/dbraw/zinc/51/17/35/195511735.db2.gz DTTNQGTUEOMUMX-PXLXIMEGSA-N 0 0 498.557 4.984 40 30 JJEBRN C=C(C)C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(OC)cc(OC)cc1OC ZINC000102924390 533486088 /nfs/dbraw/zinc/48/60/88/533486088.db2.gz GIBHGIFPRSWHFU-OTZVHCSTSA-N 0 0 483.590 4.619 40 30 JJEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)cc1 ZINC000102658111 130233526 /nfs/dbraw/zinc/23/35/26/130233526.db2.gz BCTKDUQZTOOZEX-CLCOLTQESA-N 0 0 473.701 4.987 40 30 JJEBRN C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(N4CCCCC4)cc3)NC2=O)cc1OCC ZINC000016688879 518321820 /nfs/dbraw/zinc/32/18/20/518321820.db2.gz MJFLTZNJLVYYBY-MOHJPFBDSA-N 0 0 461.587 4.979 40 30 JJEBRN C=CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000033448592 519080865 /nfs/dbraw/zinc/08/08/65/519080865.db2.gz LRVFPJLBEJESCX-OWBHPGMISA-N 0 0 497.642 4.851 40 30 JJEBRN C=CCSc1nc2ccc(NC(=O)CSc3nnc(NN=C(C)c4ccccn4)[nH]3)cc2s1 ZINC000035669752 519081848 /nfs/dbraw/zinc/08/18/48/519081848.db2.gz YYZALGAZBPJQPD-LGJNPRDNSA-N 0 0 496.647 4.654 40 30 JJEBRN C=CCSc1nnc(CCCN2C(=O)c3cccc4cccc(c43)C2=O)n1-c1ccccc1 ZINC000016755368 519085866 /nfs/dbraw/zinc/08/58/66/519085866.db2.gz KHYXOEYXOBJTFL-UHFFFAOYSA-N 0 0 454.555 4.927 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000006074061 519367898 /nfs/dbraw/zinc/36/78/98/519367898.db2.gz AXNLABOGSQCXJJ-XPWALMASSA-N 0 0 460.343 4.987 40 30 JJEBRN CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000035913031 520296870 /nfs/dbraw/zinc/29/68/70/520296870.db2.gz YOEYAEOKPLRTHV-LDLFBNOTSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N)C(=O)OCC ZINC000006089263 520432296 /nfs/dbraw/zinc/43/22/96/520432296.db2.gz BVVLQCXACKFTCG-UHFFFAOYSA-N 0 0 476.554 4.883 40 30 JJEBRN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O ZINC000009836740 520784734 /nfs/dbraw/zinc/78/47/34/520784734.db2.gz BEQQSKJCJFDMOE-VTOVKPRRSA-N 0 0 456.926 4.675 40 30 JJEBRN CCOc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004789077 521423203 /nfs/dbraw/zinc/42/32/03/521423203.db2.gz HZQCARLJIULPRI-DQLWACAZSA-N 0 0 481.589 4.574 40 30 JJEBRN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 ZINC000015307338 521744627 /nfs/dbraw/zinc/74/46/27/521744627.db2.gz XMGWLTMUYAYKGM-VUDXFGETSA-N 0 0 467.925 4.512 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)ccc1OCc1ccccc1Cl ZINC000003412032 521990856 /nfs/dbraw/zinc/99/08/56/521990856.db2.gz VCEQPJCZENYVDR-AFUMVMLFSA-N 0 0 458.967 4.857 40 30 JJEBRN COc1cc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)ccc1OC(=O)c1cccnc1 ZINC000010022400 522001774 /nfs/dbraw/zinc/00/17/74/522001774.db2.gz MDRBZMXVKXHKDA-MUFRIFMGSA-N 0 0 495.564 4.816 40 30 JJEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1C#N ZINC000009234235 522003604 /nfs/dbraw/zinc/00/36/04/522003604.db2.gz DEZBGIDJLZUNPL-IPPBACCNSA-N 0 0 470.554 4.678 40 30 JJEBRN COC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000714570 522893979 /nfs/dbraw/zinc/89/39/79/522893979.db2.gz OHLANDNPCWZZEO-OAQYLSRUSA-N 0 0 466.965 4.939 40 30 JJEBRN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000035830463 522954435 /nfs/dbraw/zinc/95/44/35/522954435.db2.gz AYECKASKOORBSA-UZEJHQAJSA-N 0 0 495.597 4.546 40 30 JJEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2cc1OC ZINC000035288619 523056137 /nfs/dbraw/zinc/05/61/37/523056137.db2.gz FSNAGRGQYFINEH-UHFFFAOYSA-N 0 0 458.337 4.617 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C ZINC000014943488 523944035 /nfs/dbraw/zinc/94/40/35/523944035.db2.gz FGGYJJIADFVKEI-YCASGBEESA-N 0 0 450.535 4.713 40 30 JJEBRN Cc1cc(C)nc(N=C(Nc2ccc(Cl)cc2)NS(=O)(=O)c2ccc(Br)cc2)n1 ZINC000020636354 524578257 /nfs/dbraw/zinc/57/82/57/524578257.db2.gz AIYQRCBCHQSICO-UHFFFAOYSA-N 0 0 494.802 4.778 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006280963 525216506 /nfs/dbraw/zinc/21/65/06/525216506.db2.gz ZPPWODGMARRKTD-AFMDSPMNSA-N 0 0 469.541 4.992 40 30 JJEBRN Cc1c(-n2c(-c3ccccc3)cs/c2=N/N=C\c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C ZINC000009434058 525513199 /nfs/dbraw/zinc/51/31/99/525513199.db2.gz CLFWODPOROOLGK-UTUCHRFQSA-N 0 0 481.581 4.644 40 30 JJEBRN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=N/N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O ZINC000009669763 526289500 /nfs/dbraw/zinc/28/95/00/526289500.db2.gz DANSFGQJJGVHTB-UVHMKAGCSA-N 0 0 467.485 4.548 40 30 JJEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000012377393 526515140 /nfs/dbraw/zinc/51/51/40/526515140.db2.gz XWPIVQVLHHEYOD-HKQJZWTQSA-N 0 0 471.919 4.725 40 30 JJEBRN O=C1C(Cl)=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C1Cl ZINC000016779880 526959422 /nfs/dbraw/zinc/95/94/22/526959422.db2.gz AKFVKZNWPZETNC-TYSZUDKPSA-N 0 0 453.734 4.658 40 30 JJEBRN O=[N+]([O-])c1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1 ZINC000032116850 527326423 /nfs/dbraw/zinc/32/64/23/527326423.db2.gz CXPWMJNVPLKYEK-BRJLIKDPSA-N 0 0 488.932 4.611 40 30 JJEBRN COc1ccc2c(cc(C)c3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)n32)c1 ZINC000000928527 553866186 /nfs/dbraw/zinc/86/61/86/553866186.db2.gz NTUGRBCODLLURK-CYBMUJFWSA-N 0 0 477.615 4.988 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006077295 554502787 /nfs/dbraw/zinc/50/27/87/554502787.db2.gz CMIMDTTZXYBKNC-AVRWGWEMSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000006443258 554537523 /nfs/dbraw/zinc/53/75/23/554537523.db2.gz RTRORQVJAQQTLF-SIBVEZHUSA-N 0 0 469.541 4.992 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)NCCCOC)c(=O)c1ccccc14 ZINC000008764261 554664605 /nfs/dbraw/zinc/66/46/05/554664605.db2.gz VREMRDUVNXRWNC-GOSISDBHSA-N 0 0 483.568 4.631 40 30 biogenic JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(=O)NCCCOC)c(=O)c1ccccc14 ZINC000008764260 554664617 /nfs/dbraw/zinc/66/46/17/554664617.db2.gz VREMRDUVNXRWNC-SFHVURJKSA-N 0 0 483.568 4.631 40 30 biogenic JJEBRN CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OCC ZINC000008811956 554692980 /nfs/dbraw/zinc/69/29/80/554692980.db2.gz ODOYWKPMPPSNPN-FOKLQQMPSA-N 0 0 469.763 4.567 40 30 JJEBRN COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000008831570 554723028 /nfs/dbraw/zinc/72/30/28/554723028.db2.gz WZQUAXRCEDWJDB-CQSZACIVSA-N 0 0 457.621 4.915 40 30 JJEBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(F)c1F ZINC000008835787 554735182 /nfs/dbraw/zinc/73/51/82/554735182.db2.gz GUZMJPIEJQNTLJ-UHFFFAOYSA-N 0 0 495.420 4.997 40 30 JJEBRN O=C(Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)c(OC(=O)c2ccco2)c1)c1ccco1 ZINC000013301109 555372773 /nfs/dbraw/zinc/37/27/73/555372773.db2.gz IOHUXXYJLZTDFC-ZVHZXABRSA-N 0 0 461.386 4.665 40 30 JJEBRN N#C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Br)cc1Br ZINC000013372422 555392975 /nfs/dbraw/zinc/39/29/75/555392975.db2.gz RNDMPVPQDKUAEY-ZDUSSCGKSA-N 0 0 450.090 4.626 40 30 JJEBRN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000013403140 555396275 /nfs/dbraw/zinc/39/62/75/555396275.db2.gz XLQPHOWIFXIBOJ-UHFFFAOYSA-N 0 0 450.476 4.658 40 30 JJEBRN COc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OC)c(Br)c3)C2=O)cc1 ZINC000013550347 555491240 /nfs/dbraw/zinc/49/12/40/555491240.db2.gz OLCKPFJSJQHFMX-JWEJLUPDSA-N 0 0 463.378 4.702 40 30 JJEBRN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2C1 ZINC000009781696 555502078 /nfs/dbraw/zinc/50/20/78/555502078.db2.gz XUOHMOJQNJOAFK-ULQDDVLXSA-N 0 0 471.648 4.663 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567244 555504396 /nfs/dbraw/zinc/50/43/96/555504396.db2.gz LJZOVXJXSYOFEA-DXPJPUQTSA-N 0 0 473.573 4.816 40 30 JJEBRN N#Cc1c(SCC(=O)Nc2ccccc2SCc2ccccc2)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568751 555507163 /nfs/dbraw/zinc/50/71/63/555507163.db2.gz ZBMVJDBZPSESIS-UHFFFAOYSA-N 0 0 480.596 4.585 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000019867736 555522016 /nfs/dbraw/zinc/52/20/16/555522016.db2.gz ULAUXFIDTWGAGN-KHOMTPLRSA-N 0 0 479.598 4.841 40 30 JJEBRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 ZINC000019935727 555553132 /nfs/dbraw/zinc/55/31/32/555553132.db2.gz YQWBTHQESRERNK-UHFFFAOYSA-N 0 0 484.393 4.900 40 30 JJEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000013676765 555567480 /nfs/dbraw/zinc/56/74/80/555567480.db2.gz IYVUTYUWWSGAIX-KRWDZBQOSA-N 0 0 483.417 4.739 40 30 JJEBRN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccs1 ZINC000019955404 555570560 /nfs/dbraw/zinc/57/05/60/555570560.db2.gz YTFQSSCJKLUBAS-ZENTWMBTSA-N 0 0 479.598 4.841 40 30 JJEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000013680088 555572259 /nfs/dbraw/zinc/57/22/59/555572259.db2.gz MJQDKDVFFWMUSV-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000013879712 555638279 /nfs/dbraw/zinc/63/82/79/555638279.db2.gz DCKUTEQJRVXMJM-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013879722 555638473 /nfs/dbraw/zinc/63/84/73/555638473.db2.gz OWLAKZWQMRRQTL-UHFFFAOYSA-N 0 0 487.969 4.952 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 ZINC000014081394 555681494 /nfs/dbraw/zinc/68/14/94/555681494.db2.gz MRXJQHHAZYYMPF-UHFFFAOYSA-N 0 0 474.340 4.533 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 ZINC000014081390 555681509 /nfs/dbraw/zinc/68/15/09/555681509.db2.gz TVPBPXFLVJUPGM-UHFFFAOYSA-N 0 0 459.369 4.633 40 30 JJEBRN COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000020196330 555695819 /nfs/dbraw/zinc/69/58/19/555695819.db2.gz BRSFZOAIEAHXFR-VULFUBBASA-N 0 0 455.898 4.968 40 30 JJEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(Br)cc3[N+](=O)[O-])c2C)cc1OC ZINC000020196735 555696163 /nfs/dbraw/zinc/69/61/63/555696163.db2.gz FYNKXTUWVYGRBH-DHRITJCHSA-N 0 0 487.354 4.906 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000014133327 555701246 /nfs/dbraw/zinc/70/12/46/555701246.db2.gz XRBINCFABGPUDM-UHFFFAOYSA-N 0 0 491.386 4.984 40 30 JJEBRN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1 ZINC000014195067 555728823 /nfs/dbraw/zinc/72/88/23/555728823.db2.gz CGFUDHHGLOFZFP-LJQANCHMSA-N 0 0 450.652 4.922 40 30 JJEBRN COC(=O)c1sc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C ZINC000014273242 555772455 /nfs/dbraw/zinc/77/24/55/555772455.db2.gz DVYKMCKKBDTLHI-UHFFFAOYSA-N 0 0 459.321 4.891 40 30 JJEBRN COC(=O)c1sc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(C#N)c1C ZINC000014274053 555775673 /nfs/dbraw/zinc/77/56/73/555775673.db2.gz DFRXBVNXQDONDV-UHFFFAOYSA-N 0 0 488.388 4.757 40 30 JJEBRN COc1ccc2[nH]cc(CCNC(=NC(=S)Nc3ccc(F)cc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014729819 555838838 /nfs/dbraw/zinc/83/88/38/555838838.db2.gz VAOFASVZFBCNJM-UHFFFAOYSA-N 0 0 491.596 4.720 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000022564949 555935584 /nfs/dbraw/zinc/93/55/84/555935584.db2.gz BPYZMIGGVFXQGX-VLIAUNLRSA-N 0 0 458.415 4.860 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000022706364 555943470 /nfs/dbraw/zinc/94/34/70/555943470.db2.gz VNAZJTJGDYOIIF-QVKFZJNVSA-N 0 0 470.451 4.730 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(F)c2)cc1OC ZINC000015920255 556067230 /nfs/dbraw/zinc/06/72/30/556067230.db2.gz KNZZUPDWMZOFEW-QFIPXVFZSA-N 0 0 467.518 4.725 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(F)cc3)c2c1 ZINC000015920333 556068093 /nfs/dbraw/zinc/06/80/93/556068093.db2.gz RTJIBKOWSBXGLM-QHCPKHFHSA-N 0 0 460.461 4.730 40 30 JJEBRN CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N\c1ccccc1 ZINC000017145880 556225877 /nfs/dbraw/zinc/22/58/77/556225877.db2.gz GOUXKWPTANHHMM-LPCFMYKTSA-N 0 0 454.548 4.651 40 30 JJEBRN CC(=CC(=O)NC1=CC=C(NC(=O)C=C(C)NNc2ccccc2)CC1)NNc1ccccc1 ZINC000017211865 556241779 /nfs/dbraw/zinc/24/17/79/556241779.db2.gz UCKBTAFGWWDQLK-GOLAWLNDSA-N 0 0 458.566 4.537 40 30 JJEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 ZINC000026120653 556249249 /nfs/dbraw/zinc/24/92/49/556249249.db2.gz INFQRGLXZFYPAT-UHFFFAOYSA-N 0 0 460.621 4.790 40 30 JJEBRN COc1ccc(CN=Nc2nnc(N=NCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC ZINC000017418341 556260753 /nfs/dbraw/zinc/26/07/53/556260753.db2.gz JFVDLBPHYMRMFM-DPCVLPDWSA-N 0 0 486.532 4.556 40 30 JJEBRN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000018066685 556282698 /nfs/dbraw/zinc/28/26/98/556282698.db2.gz CZXINPNTHRBICH-PVHODMMVSA-N 0 0 497.551 4.797 40 30 JJEBRN COc1cccc(NC(=S)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 ZINC000018077373 556284133 /nfs/dbraw/zinc/28/41/33/556284133.db2.gz FKWSOWFYNOSANP-UHFFFAOYSA-N 0 0 473.606 4.581 40 30 JJEBRN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3OC)c3ccccc32)c1OC ZINC000031670028 556401839 /nfs/dbraw/zinc/40/18/39/556401839.db2.gz YFJUIJDONAIVMR-XFPKHNAPSA-N 0 0 486.532 4.556 40 30 JJEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504388 556438577 /nfs/dbraw/zinc/43/85/77/556438577.db2.gz FDBPJRXLRTZVTL-KDAGDKNYSA-N 0 0 458.605 4.517 40 30 JJEBRN Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000032635244 556456773 /nfs/dbraw/zinc/45/67/73/556456773.db2.gz ZITLZXIYXJGHNC-MANDUPDPSA-N 0 0 499.496 4.638 40 30 JJEBRN Fc1ccccc1COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000059418333 569603201 /nfs/dbraw/zinc/60/32/01/569603201.db2.gz OSBBXOYSLLHIHH-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)CCCC3 ZINC000059433788 569603786 /nfs/dbraw/zinc/60/37/86/569603786.db2.gz BLXQHPRJNVQLAC-BRJLIKDPSA-N 0 0 491.485 4.828 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc1OC ZINC000059484493 569605121 /nfs/dbraw/zinc/60/51/21/569605121.db2.gz XERYEQMKXPTECO-DHRITJCHSA-N 0 0 465.303 4.806 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000059484747 569605163 /nfs/dbraw/zinc/60/51/63/569605163.db2.gz PNDCFVHVNBAYOZ-ZVHZXABRSA-N 0 0 456.340 4.571 40 30 JJEBRN COC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)C[C@H](c2ccccc2)CC3)cc1 ZINC000033729818 569632403 /nfs/dbraw/zinc/63/24/03/569632403.db2.gz GQDFNDQRNDNNRC-LJQANCHMSA-N 0 0 457.555 4.743 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OCC)c1 ZINC000033886883 569637028 /nfs/dbraw/zinc/63/70/28/569637028.db2.gz OGPGCCGCZBCTSZ-FOKLQQMPSA-N 0 0 470.820 4.898 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033903886 569637141 /nfs/dbraw/zinc/63/71/41/569637141.db2.gz KUKYMSVKIUBOSI-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034828193 569662874 /nfs/dbraw/zinc/66/28/74/569662874.db2.gz QDWMAJNUOBKZDC-SFHVURJKSA-N 0 0 463.607 4.557 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1Br ZINC000034913945 569671725 /nfs/dbraw/zinc/67/17/25/569671725.db2.gz APZSQOLMIPZOQH-RMORIDSASA-N 0 0 494.187 4.944 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147220 569676059 /nfs/dbraw/zinc/67/60/59/569676059.db2.gz YXZIJWRFLUVGTQ-WOWPOYAISA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 ZINC000035147525 569676142 /nfs/dbraw/zinc/67/61/42/569676142.db2.gz GMHKOTRDFONOCS-VWLOTQADSA-N 0 0 468.509 4.703 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC ZINC000035163910 569676374 /nfs/dbraw/zinc/67/63/74/569676374.db2.gz GAEXQMOTYWCWMJ-DEOSSOPVSA-N 0 0 479.479 4.803 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000035164881 569676749 /nfs/dbraw/zinc/67/67/49/569676749.db2.gz ISPQUNODMSCWQD-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000035164874 569676803 /nfs/dbraw/zinc/67/68/03/569676803.db2.gz PIWAUEDLIAGTHS-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccc3)c2c1 ZINC000035165348 569677118 /nfs/dbraw/zinc/67/71/18/569677118.db2.gz WUAPJCHTOBVJRC-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN CCCCCOc1cc(N(CC)CC)ccc1/C=c1/sc(=C(C#N)C#N)nc1-c1ccc(O)cc1 ZINC000035196361 569677940 /nfs/dbraw/zinc/67/79/40/569677940.db2.gz AZPAAEZFYGYSSL-WGOQTCKBSA-N 0 0 486.641 4.958 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361900 569682250 /nfs/dbraw/zinc/68/22/50/569682250.db2.gz FOAOFOHWDMBDQV-ONHSSIKRSA-N 0 0 492.660 4.913 40 30 JJEBRN CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 ZINC000100252201 569756307 /nfs/dbraw/zinc/75/63/07/569756307.db2.gz VGIRHZXDYLINOI-LGUFXXKBSA-N 0 0 499.637 4.576 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O ZINC000100274960 569756614 /nfs/dbraw/zinc/75/66/14/569756614.db2.gz ZNNZHKXBQGAEHD-ONUIUJJFSA-N 0 0 496.563 4.567 40 30 JJEBRN O=C1/C(=N/c2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000100286130 569756801 /nfs/dbraw/zinc/75/68/01/569756801.db2.gz FRIPHVGZRFHNRE-SOYKGTTHSA-N 0 0 475.390 4.696 40 30 JJEBRN CCCCCCCCCCCCCCCCOC[C@H](COS(C)(=O)=O)OS(C)(=O)=O ZINC000100310191 569757206 /nfs/dbraw/zinc/75/72/06/569757206.db2.gz UHSKKATYJIRNMY-OAQYLSRUSA-N 0 0 472.710 4.805 40 30 JJEBRN O=S(=O)(OCCCCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000100430100 569760852 /nfs/dbraw/zinc/76/08/52/569760852.db2.gz JXQCBDDRJVUIPL-UHFFFAOYSA-N 0 0 476.563 4.806 40 30 JJEBRN CCOC(=O)N[C@@H](Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100923317 569775952 /nfs/dbraw/zinc/77/59/52/569775952.db2.gz MLCBXXOSOXNQIA-SNVBAGLBSA-N 0 0 451.339 4.951 40 30 JJEBRN CC1=NN(c2cccc(Br)c2)C(=O)C1C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000100936134 569776610 /nfs/dbraw/zinc/77/66/10/569776610.db2.gz FSANMCKFZIBYGJ-WOJGMQOQSA-N 0 0 486.329 4.942 40 30 JJEBRN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000036612648 569777927 /nfs/dbraw/zinc/77/79/27/569777927.db2.gz MQMNZFGUXIWYNE-UHFFFAOYSA-N 0 0 491.565 4.908 40 30 JJEBRN CCOc1ccc(NC(=O)COc2ccccc2/C=C2\C(C)=NN(c3ccc(C#N)cc3)C2=O)cc1 ZINC000036612705 569778008 /nfs/dbraw/zinc/77/80/08/569778008.db2.gz YDMRKTJFHURERB-PCLIKHOPSA-N 0 0 480.524 4.781 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973834 569778279 /nfs/dbraw/zinc/77/82/79/569778279.db2.gz RVUODKYEHIEJMM-UKUDRTMLSA-N 0 0 497.823 4.950 40 30 JJEBRN C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)C1 ZINC000036628077 569779084 /nfs/dbraw/zinc/77/90/84/569779084.db2.gz GTRWTLXYYDPFSB-OALUTQOASA-N 0 0 464.591 4.516 40 30 JJEBRN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000036629283 569779324 /nfs/dbraw/zinc/77/93/24/569779324.db2.gz MEYLPSCAOMVLMV-GQCTYLIASA-N 0 0 489.384 4.813 40 30 JJEBRN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)c1 ZINC000036629291 569779345 /nfs/dbraw/zinc/77/93/45/569779345.db2.gz IABBITYDQNIYSH-VMPITWQZSA-N 0 0 483.355 4.994 40 30 JJEBRN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(C(C)(C)C)cc3)nc2C#N)CC1 ZINC000036629208 569779389 /nfs/dbraw/zinc/77/93/89/569779389.db2.gz LIHRSADKWMALGJ-SDNWHVSQSA-N 0 0 470.573 4.985 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314428 569792524 /nfs/dbraw/zinc/79/25/24/569792524.db2.gz PZNOTSVDWLKGLB-FBILQTODSA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314436 569792540 /nfs/dbraw/zinc/79/25/40/569792540.db2.gz PZNOTSVDWLKGLB-JFOZHCFESA-N 0 0 461.436 4.565 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317542 569793081 /nfs/dbraw/zinc/79/30/81/569793081.db2.gz GFBSSNSOABNTRK-WRBPGETISA-N 0 0 498.670 4.837 40 30 JJEBRN C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)c(OC)c1 ZINC000041078482 569836169 /nfs/dbraw/zinc/83/61/69/569836169.db2.gz JZDQMPRIPLQQCN-AUPYVNFKSA-N 0 0 493.947 4.985 40 30 JJEBRN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)CC(=O)C2=C1O ZINC000104223283 569843401 /nfs/dbraw/zinc/84/34/01/569843401.db2.gz PLQKHNPZPRTISL-UHFMZYPUSA-N 0 0 477.601 4.810 40 30 JJEBRN C[C@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O ZINC000104233484 569843654 /nfs/dbraw/zinc/84/36/54/569843654.db2.gz ILKXBUFXPNPCHO-FMOFITHISA-N 0 0 492.612 4.842 40 30 JJEBRN O=S(=O)(c1ccc(NN=Cc2ccccc2O)cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000104374046 569845351 /nfs/dbraw/zinc/84/53/51/569845351.db2.gz CVWGODKXKINHNQ-HJTNQMAYSA-N 0 0 486.553 4.823 40 30 JJEBRN COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000106725399 569855203 /nfs/dbraw/zinc/85/52/03/569855203.db2.gz ZUFWGZJTNASINL-WQRHYEAKSA-N 0 0 459.321 4.597 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000106765618 569855723 /nfs/dbraw/zinc/85/57/23/569855723.db2.gz KILIMKXZSPUMJI-KQWNVCNZSA-N 0 0 492.597 4.661 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(Br)c1 ZINC000107679302 569856965 /nfs/dbraw/zinc/85/69/65/569856965.db2.gz KCCUBAGYNQJXEE-LSHDLFTRSA-N 0 0 485.245 4.917 40 30 JJEBRN O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccc(F)cc1 ZINC000107906225 569857831 /nfs/dbraw/zinc/85/78/31/569857831.db2.gz IGEWBJVFTMPXBP-UHFFFAOYSA-N 0 0 461.489 4.971 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000108948707 569860025 /nfs/dbraw/zinc/86/00/25/569860025.db2.gz JNMPOYWGXRAYRN-HNNXBMFYSA-N 0 0 487.988 4.787 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000109015957 569860289 /nfs/dbraw/zinc/86/02/89/569860289.db2.gz YWXIDFIYRMZYRJ-SFHVURJKSA-N 0 0 493.633 4.818 40 30 JJEBRN N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 ZINC000111671531 569860978 /nfs/dbraw/zinc/86/09/78/569860978.db2.gz BDTLVZKDKZNIGE-ZMOGYAJESA-N 0 0 450.473 4.793 40 30 JJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918551 569863382 /nfs/dbraw/zinc/86/33/82/569863382.db2.gz NTIQDVXBXGAVJL-IPBKGGRYSA-N 0 0 480.649 4.747 40 30 JJEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000142841525 569867521 /nfs/dbraw/zinc/86/75/21/569867521.db2.gz AWDYLOGYWCRSPS-QYTZQGLJSA-N 0 0 476.601 4.884 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC ZINC000205653125 569874008 /nfs/dbraw/zinc/87/40/08/569874008.db2.gz FMKNGDZLHMPARK-DEDYPNTBSA-N 0 0 454.504 4.967 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OCC)c1OC ZINC000214899249 569877057 /nfs/dbraw/zinc/87/70/57/569877057.db2.gz ODMHQSXKTINTOY-DEDYPNTBSA-N 0 0 454.504 4.967 40 30 JJEBRN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N)c1ccccc1 ZINC000222216011 569883889 /nfs/dbraw/zinc/88/38/89/569883889.db2.gz JRONCDZFHHMDRE-QZTJIDSGSA-N 0 0 450.564 4.807 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1C ZINC000222681577 569888387 /nfs/dbraw/zinc/88/83/87/569888387.db2.gz CMWKEGAPQSBJRS-UHFFFAOYSA-N 0 0 475.570 4.677 40 30 JJEBRN Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222805176 569891600 /nfs/dbraw/zinc/89/16/00/569891600.db2.gz QYLVMRNMPLFWNV-UHFFFAOYSA-N 0 0 479.533 4.508 40 30 JJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223567007 569916414 /nfs/dbraw/zinc/91/64/14/569916414.db2.gz YGXPVQIYSDVTSO-SANMLTNESA-N 0 0 462.977 4.963 40 30 JJEBRN COc1ccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 ZINC000223695557 569920296 /nfs/dbraw/zinc/92/02/96/569920296.db2.gz UDRZNHURLOIDIP-UHFFFAOYSA-N 0 0 457.353 4.573 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1 ZINC000223781033 569923102 /nfs/dbraw/zinc/92/31/02/569923102.db2.gz BTEKSCNAPOTOKO-UHFFFAOYSA-N 0 0 466.997 4.523 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O ZINC000224572046 569949065 /nfs/dbraw/zinc/94/90/65/569949065.db2.gz FIELPOUADFAUGO-HXUWFJFHSA-N 0 0 458.583 4.702 40 30 JJEBRN C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224885629 569961917 /nfs/dbraw/zinc/96/19/17/569961917.db2.gz IRZIZHWEWULHSJ-UHFFFAOYSA-N 0 0 450.276 4.858 40 30 JJEBRN CC[C@@H](C)Oc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408593714 569964971 /nfs/dbraw/zinc/96/49/71/569964971.db2.gz CQAXNXRKJVNEQG-CHOFVFFHSA-N 0 0 464.303 4.899 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000408595095 569965961 /nfs/dbraw/zinc/96/59/61/569965961.db2.gz KMUBYTZKEDDQKZ-UHFFFAOYSA-N 0 0 494.617 4.958 40 30 JJEBRN C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000408597039 569967226 /nfs/dbraw/zinc/96/72/26/569967226.db2.gz YZUKEPKTSFLWBL-PKNBQFBNSA-N 0 0 499.999 4.625 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 ZINC000408597139 569967291 /nfs/dbraw/zinc/96/72/91/569967291.db2.gz XBRNGSBKRBIHFH-UHFFFAOYSA-N 0 0 488.569 4.714 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 ZINC000224984771 569967337 /nfs/dbraw/zinc/96/73/37/569967337.db2.gz SZAKOVPYLURBIL-HXUWFJFHSA-N 0 0 468.629 4.843 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc(Br)ccc1O ZINC000408599193 569968117 /nfs/dbraw/zinc/96/81/17/569968117.db2.gz FULYYCLFLXMGSR-UHFFFAOYSA-N 0 0 473.396 4.947 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1ccccc1O ZINC000408599966 569968243 /nfs/dbraw/zinc/96/82/43/569968243.db2.gz PSSZFRWPHRGBFA-UHFFFAOYSA-N 0 0 466.563 4.524 40 30 JJEBRN CCCCOc1ccc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000408600202 569968381 /nfs/dbraw/zinc/96/83/81/569968381.db2.gz AHIAOPKVHUHFGG-QOMWVZHYSA-N 0 0 451.619 4.501 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 ZINC000408630145 569982098 /nfs/dbraw/zinc/98/20/98/569982098.db2.gz OGOYGCMTSRYNFC-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1 ZINC000225601551 570008699 /nfs/dbraw/zinc/00/86/99/570008699.db2.gz ALFUIGMTJNMTLY-UHFFFAOYSA-N 0 0 474.633 4.795 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000408702490 570022502 /nfs/dbraw/zinc/02/25/02/570022502.db2.gz FLDBXMUJEZFJCB-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN CCOc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702931 570022982 /nfs/dbraw/zinc/02/29/82/570022982.db2.gz VUFMFKKGTJUNRQ-CVJKAFSHSA-N 0 0 465.546 4.584 40 30 JJEBRN CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000408703880 570023587 /nfs/dbraw/zinc/02/35/87/570023587.db2.gz UYPIUVWJJRAKIU-UHFFFAOYSA-N 0 0 451.573 4.552 40 30 JJEBRN CCOc1cc([C@@H]2N=C(SC)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408730553 570029022 /nfs/dbraw/zinc/02/90/22/570029022.db2.gz HWIUJGNTVIOOKF-QFIPXVFZSA-N 0 0 455.536 4.799 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)cc3)OC2)cc1C(F)(F)F ZINC000225953923 570029575 /nfs/dbraw/zinc/02/95/75/570029575.db2.gz HWLNPVANHGBHMG-UHFFFAOYSA-N 0 0 451.441 4.969 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1 ZINC000225982820 570030900 /nfs/dbraw/zinc/03/09/00/570030900.db2.gz MKSULVFHNJHFRN-UHFFFAOYSA-N 0 0 459.571 4.557 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c([N+](=O)[O-])c3)S2)cc1 ZINC000408741820 570032409 /nfs/dbraw/zinc/03/24/09/570032409.db2.gz NXZFDDHDVJEPEV-YBEGLDIGSA-N 0 0 478.324 4.656 40 30 JJEBRN N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3F)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000226021816 570033330 /nfs/dbraw/zinc/03/33/30/570033330.db2.gz XDHQFWFNBJZXEF-UHFFFAOYSA-N 0 0 497.979 4.864 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(F)cc1 ZINC000408748972 570033382 /nfs/dbraw/zinc/03/33/82/570033382.db2.gz DBWYCDAVVYVETL-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2cccc(C)c2)cc1 ZINC000226031576 570033507 /nfs/dbraw/zinc/03/35/07/570033507.db2.gz OERKZZQZHNDRLI-UHFFFAOYSA-N 0 0 473.598 4.688 40 30 JJEBRN CCOc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1OC ZINC000408750147 570033817 /nfs/dbraw/zinc/03/38/17/570033817.db2.gz XRHNRIIZMYNESS-GZTJUZNOSA-N 0 0 480.327 4.590 40 30 JJEBRN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 ZINC000226055777 570034762 /nfs/dbraw/zinc/03/47/62/570034762.db2.gz VQMUXHVVZJXGBC-UHFFFAOYSA-N 0 0 469.950 4.533 40 30 JJEBRN CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(CC)cc2)NC1=O ZINC000408753843 570035010 /nfs/dbraw/zinc/03/50/10/570035010.db2.gz KRFDFXNXFKJQBM-UNOMPAQXSA-N 0 0 489.391 4.845 40 30 JJEBRN CSc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 ZINC000408753787 570035029 /nfs/dbraw/zinc/03/50/29/570035029.db2.gz QFNCVFGNWMWBSU-XNTDXEJSSA-N 0 0 452.342 4.905 40 30 JJEBRN Cc1cccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226064614 570035295 /nfs/dbraw/zinc/03/52/95/570035295.db2.gz QEJZMPNQNLOUSZ-UHFFFAOYSA-N 0 0 467.978 4.544 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000226067980 570035471 /nfs/dbraw/zinc/03/54/71/570035471.db2.gz LYFSJDJDKMXEPL-UHFFFAOYSA-N 0 0 488.396 4.889 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c([N+](=O)[O-])cc1OC ZINC000408758999 570036294 /nfs/dbraw/zinc/03/62/94/570036294.db2.gz WHSHZVUWLLKCQY-IUXPMGMMSA-N 0 0 492.351 4.883 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 ZINC000408760786 570036826 /nfs/dbraw/zinc/03/68/26/570036826.db2.gz FYKSVTWNXMYWDR-BKUYFWCQSA-N 0 0 475.482 4.714 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC ZINC000408762943 570037232 /nfs/dbraw/zinc/03/72/32/570037232.db2.gz LZSJRIAAYZBQTO-JCMHNJIXSA-N 0 0 480.586 4.820 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)S2)cc1 ZINC000408764475 570037713 /nfs/dbraw/zinc/03/77/13/570037713.db2.gz XBICJHXDXMTOED-YVLHZVERSA-N 0 0 465.358 4.999 40 30 JJEBRN COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 ZINC000408766939 570038071 /nfs/dbraw/zinc/03/80/71/570038071.db2.gz XHTXHSINJJVREF-JCMHNJIXSA-N 0 0 459.527 4.604 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408779471 570041105 /nfs/dbraw/zinc/04/11/05/570041105.db2.gz XEDFNJBJOIGRKO-QUYTYNJFSA-N 0 0 473.392 4.632 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408785635 570042952 /nfs/dbraw/zinc/04/29/52/570042952.db2.gz ADMVAZNIBRGQSN-ZRELAVNMSA-N 0 0 473.392 4.632 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408788044 570043526 /nfs/dbraw/zinc/04/35/26/570043526.db2.gz AGYRZPQLUXAASF-DEOSSOPVSA-N 0 0 482.492 4.915 40 30 JJEBRN C=CCOc1cc(Br)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408792339 570044137 /nfs/dbraw/zinc/04/41/37/570044137.db2.gz AVYMFSWJNLYMBN-NRFANRHFSA-N 0 0 496.357 4.764 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O ZINC000408842864 570053947 /nfs/dbraw/zinc/05/39/47/570053947.db2.gz CLWLHFXMDFYHOF-VCVSCTIKSA-N 0 0 479.602 4.742 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408848056 570054891 /nfs/dbraw/zinc/05/48/91/570054891.db2.gz PFOXELOYOWDELF-UIEPMZJASA-N 0 0 461.927 4.758 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC ZINC000408869297 570059100 /nfs/dbraw/zinc/05/91/00/570059100.db2.gz QQTWDGHVJWGGFV-JAIQZWGSSA-N 0 0 490.965 4.581 40 30 JJEBRN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1Br ZINC000408880343 570062648 /nfs/dbraw/zinc/06/26/48/570062648.db2.gz HKYTYCHFFHRIGJ-OAQYLSRUSA-N 0 0 478.342 4.593 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000408886888 570064748 /nfs/dbraw/zinc/06/47/48/570064748.db2.gz JQUJDOMRMDPBKJ-OEAKJJBVSA-N 0 0 450.407 4.567 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1OC(C)C ZINC000408895485 570067091 /nfs/dbraw/zinc/06/70/91/570067091.db2.gz HVPCXZWMADJUFQ-UHFFFAOYSA-N 0 0 453.579 4.932 40 30 JJEBRN CCCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408897288 570067402 /nfs/dbraw/zinc/06/74/02/570067402.db2.gz MMFIVDDTMVPJFI-UHFFFAOYSA-N 0 0 453.579 4.934 40 30 JJEBRN COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O ZINC000408897489 570067438 /nfs/dbraw/zinc/06/74/38/570067438.db2.gz NHMDZMJPEKIOPF-UHFFFAOYSA-N 0 0 459.970 4.807 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 ZINC000408898975 570067819 /nfs/dbraw/zinc/06/78/19/570067819.db2.gz YUJJNEAWISHDTH-AUEPDCJTSA-N 0 0 481.317 4.819 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)NC1=S ZINC000408901412 570068718 /nfs/dbraw/zinc/06/87/18/570068718.db2.gz FBFDEWYLOCTMOB-HZHRSRAPSA-N 0 0 451.551 4.656 40 30 JJEBRN CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000408903742 570070190 /nfs/dbraw/zinc/07/01/90/570070190.db2.gz YDWHYDACYJDPNZ-QRVIBDJDSA-N 0 0 487.968 4.960 40 30 JJEBRN CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OCC ZINC000408906977 570071117 /nfs/dbraw/zinc/07/11/17/570071117.db2.gz FMDLIRQHKUDFRH-LPCFMYKTSA-N 0 0 454.548 4.895 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)N2C(C)C)cc1 ZINC000408912265 570073358 /nfs/dbraw/zinc/07/33/58/570073358.db2.gz MSATVXFZIFMQMJ-LBMUFILHSA-N 0 0 466.563 4.752 40 30 JJEBRN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408914877 570074842 /nfs/dbraw/zinc/07/48/42/570074842.db2.gz ZJCIPWIXEUDJSO-UHFFFAOYSA-N 0 0 465.864 4.968 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000408919336 570076510 /nfs/dbraw/zinc/07/65/10/570076510.db2.gz WOLFPSRHFUDHIN-KGENOOAVSA-N 0 0 464.499 4.580 40 30 JJEBRN N#Cc1ccc(COc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2Br)cc1 ZINC000408921344 570077394 /nfs/dbraw/zinc/07/73/94/570077394.db2.gz MYVUVJATDGWQLJ-WSDLNYQXSA-N 0 0 488.366 4.670 40 30 JJEBRN CC/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)N1CC ZINC000408928681 570079161 /nfs/dbraw/zinc/07/91/61/570079161.db2.gz DFHDMJRVCYYVGX-IZSQXYTLSA-N 0 0 455.536 4.885 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C(=O)N1C ZINC000408929101 570079237 /nfs/dbraw/zinc/07/92/37/570079237.db2.gz GYOYNURHILVMHP-MDRWVBAWSA-N 0 0 465.344 4.708 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1C ZINC000408929711 570079460 /nfs/dbraw/zinc/07/94/60/570079460.db2.gz MUOMIAOXMWBQFR-MDRWVBAWSA-N 0 0 465.344 4.708 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)N1C ZINC000408930626 570079797 /nfs/dbraw/zinc/07/97/97/570079797.db2.gz ZRQKNMSTFUQMGV-MDRWVBAWSA-N 0 0 465.344 4.708 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC ZINC000408931119 570080042 /nfs/dbraw/zinc/08/00/42/570080042.db2.gz HJXRCQQIIZAWAP-OFOOKQEASA-N 0 0 486.375 4.567 40 30 JJEBRN C=CCc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc(OCC)c1O ZINC000408934081 570080926 /nfs/dbraw/zinc/08/09/26/570080926.db2.gz LDVDOZULWFXDME-CENQWQLUSA-N 0 0 468.575 4.778 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC ZINC000408944289 570083287 /nfs/dbraw/zinc/08/32/87/570083287.db2.gz UGNZDEYUGRLELW-LDADJPATSA-N 0 0 469.335 4.855 40 30 JJEBRN Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408950241 570083968 /nfs/dbraw/zinc/08/39/68/570083968.db2.gz GRSZIGAEXKSMSC-GOSISDBHSA-N 0 0 478.364 4.532 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)cc1 ZINC000408950028 570084023 /nfs/dbraw/zinc/08/40/23/570084023.db2.gz DDLDHUNZVLBPOZ-GHXNOFRVSA-N 0 0 458.131 4.705 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC ZINC000408960649 570085708 /nfs/dbraw/zinc/08/57/08/570085708.db2.gz HPAGYOHJUVOIDB-CPNJWEJPSA-N 0 0 487.375 4.760 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC ZINC000408961696 570086091 /nfs/dbraw/zinc/08/60/91/570086091.db2.gz DKVTYNALVICPSN-UDWIEESQSA-N 0 0 487.375 4.760 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC ZINC000408966436 570087609 /nfs/dbraw/zinc/08/76/09/570087609.db2.gz OKIOFJLBAZMJJC-XDHOZWIPSA-N 0 0 490.965 4.581 40 30 JJEBRN Cc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408996142 570095446 /nfs/dbraw/zinc/09/54/46/570095446.db2.gz OHJSGFHSZKOGLR-QFEZKATASA-N 0 0 452.605 4.527 40 30 JJEBRN Cc1ccccc1OCC(=O)N1NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]1(O)C(C)(C)C ZINC000409000711 570096319 /nfs/dbraw/zinc/09/63/19/570096319.db2.gz FNWLIRCHQYQESW-INIZCTEOSA-N 0 0 458.374 4.530 40 30 JJEBRN COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1Oc1nc(Cl)ncc1F ZINC000409005620 570097770 /nfs/dbraw/zinc/09/77/70/570097770.db2.gz FPPHPAUFBTUCKL-YVLHZVERSA-N 0 0 456.886 4.962 40 30 JJEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 ZINC000409023637 570103675 /nfs/dbraw/zinc/10/36/75/570103675.db2.gz JWEOLSRRDAIICT-MTJSOVHGSA-N 0 0 459.483 4.502 40 30 JJEBRN C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OC)c1OC ZINC000409040882 570107511 /nfs/dbraw/zinc/10/75/11/570107511.db2.gz UZALNWVGDTXKRP-MDWZMJQESA-N 0 0 452.379 4.934 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N ZINC000409043434 570107987 /nfs/dbraw/zinc/10/79/87/570107987.db2.gz MGIJPQQJVBNZPY-ODLFYWEKSA-N 0 0 455.967 4.609 40 30 JJEBRN C#CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC ZINC000409048917 570109380 /nfs/dbraw/zinc/10/93/80/570109380.db2.gz XSCDFOTZUCIZIA-GYRAYZOKSA-N 0 0 465.163 4.574 40 30 JJEBRN CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000409048125 570109206 /nfs/dbraw/zinc/10/92/06/570109206.db2.gz QHJOWXDGPDQUBQ-YDZHTSKRSA-N 0 0 472.522 4.890 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(F)cc1 ZINC000409066460 570116645 /nfs/dbraw/zinc/11/66/45/570116645.db2.gz NDWGBLQBGBIALV-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)C2=C1CCCC2=O ZINC000409068445 570117332 /nfs/dbraw/zinc/11/73/32/570117332.db2.gz APPPBRZTFHGGMX-UHFFFAOYSA-N 0 0 477.582 4.888 40 30 JJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2cccc(F)c2)c(I)c1 ZINC000409068946 570117598 /nfs/dbraw/zinc/11/75/98/570117598.db2.gz UVSTUMVCLDZELY-FOKLQQMPSA-N 0 0 492.248 4.759 40 30 JJEBRN CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)C2=C1CCCC2=O ZINC000409072887 570118944 /nfs/dbraw/zinc/11/89/44/570118944.db2.gz FCWGJYIDUUGUSO-UHFFFAOYSA-N 0 0 477.582 4.888 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409075212 570119676 /nfs/dbraw/zinc/11/96/76/570119676.db2.gz PUFBURCVZUTLMH-RPPGKUMJSA-N 0 0 487.875 4.645 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O ZINC000409078297 570120739 /nfs/dbraw/zinc/12/07/39/570120739.db2.gz HUDNPXSINPFNJJ-WJDWOHSUSA-N 0 0 476.348 4.667 40 30 JJEBRN COc1cc(/C=N/O)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409079146 570120960 /nfs/dbraw/zinc/12/09/60/570120960.db2.gz KREMEQNQRDOPCM-IFRROFPPSA-N 0 0 482.152 4.827 40 30 JJEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000409079613 570121207 /nfs/dbraw/zinc/12/12/07/570121207.db2.gz LFDXWEVMRMMTPB-UYRXBGFRSA-N 0 0 483.929 4.851 40 30 JJEBRN CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br ZINC000409082787 570122119 /nfs/dbraw/zinc/12/21/19/570122119.db2.gz STNJZWUXFJBDGY-JYRVWZFOSA-N 0 0 451.114 4.955 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O ZINC000409087296 570123644 /nfs/dbraw/zinc/12/36/44/570123644.db2.gz YGCQVDPHWSPHEW-UYRXBGFRSA-N 0 0 471.962 4.877 40 30 JJEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409093431 570125622 /nfs/dbraw/zinc/12/56/22/570125622.db2.gz ZCNZICPFSCQVGR-UHFFFAOYSA-N 0 0 495.406 4.872 40 30 JJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2ccccc2F)c(I)c1 ZINC000409094212 570126023 /nfs/dbraw/zinc/12/60/23/570126023.db2.gz CBKSONFDZSUNHD-FOKLQQMPSA-N 0 0 492.248 4.759 40 30 JJEBRN C#CCOc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409098498 570127644 /nfs/dbraw/zinc/12/76/44/570127644.db2.gz QNDLAHFRRJHUQP-AUEPDCJTSA-N 0 0 472.217 4.843 40 30 JJEBRN O=[N+]([O-])c1cccc(COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Br)c1 ZINC000409106542 570130471 /nfs/dbraw/zinc/13/04/71/570130471.db2.gz NXDKCSJTXQJILK-SSDVNMTOSA-N 0 0 472.255 4.686 40 30 JJEBRN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000409107288 570130657 /nfs/dbraw/zinc/13/06/57/570130657.db2.gz QQGHKFZXZRVEAK-AIMMPNMZSA-N 0 0 456.571 4.722 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000409118664 570134969 /nfs/dbraw/zinc/13/49/69/570134969.db2.gz QGBOWZNYTOZHFV-HHHXNRCGSA-N 0 0 471.582 4.629 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000409118667 570135086 /nfs/dbraw/zinc/13/50/86/570135086.db2.gz QGBOWZNYTOZHFV-MHZLTWQESA-N 0 0 471.582 4.629 40 30 JJEBRN C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409124138 570137106 /nfs/dbraw/zinc/13/71/06/570137106.db2.gz KJVUKKLSGFDCAN-DEDYPNTBSA-N 0 0 483.362 4.844 40 30 JJEBRN Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1 ZINC000409124422 570137236 /nfs/dbraw/zinc/13/72/36/570137236.db2.gz HOMKGFCRXHEPFT-UHFFFAOYSA-N 0 0 462.303 4.569 40 30 JJEBRN O=C(N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1)c1ccc(Cl)cc1 ZINC000409128059 570138968 /nfs/dbraw/zinc/13/89/68/570138968.db2.gz DLHHKTALWKPQGJ-WQRHYEAKSA-N 0 0 453.863 4.909 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O ZINC000409131029 570140135 /nfs/dbraw/zinc/14/01/35/570140135.db2.gz MRUKQGAIFFTADL-LDADJPATSA-N 0 0 457.324 4.506 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccc(C)cc1 ZINC000409131691 570140334 /nfs/dbraw/zinc/14/03/34/570140334.db2.gz JOVOQUDQJSANHG-UHFFFAOYSA-N 0 0 455.514 4.938 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c2cccc3CC)C1=O ZINC000409135042 570141956 /nfs/dbraw/zinc/14/19/56/570141956.db2.gz PPFXSKAUNMIJML-STZFKDTASA-N 0 0 451.592 4.875 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409136510 570142483 /nfs/dbraw/zinc/14/24/83/570142483.db2.gz RNHZTEHEEKZFIV-UDWIEESQSA-N 0 0 472.950 4.872 40 30 JJEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Br)cc1)C1c3ccccc3C2c2ccccc21 ZINC000409142844 570145404 /nfs/dbraw/zinc/14/54/04/570145404.db2.gz DOMIRKRJTVPOKM-VJKRPUOMSA-N 0 0 457.327 4.675 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000409148171 570148038 /nfs/dbraw/zinc/14/80/38/570148038.db2.gz OWGUMTLIBHTMMC-WOJGMQOQSA-N 0 0 475.314 4.645 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(OCC(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409166791 570153601 /nfs/dbraw/zinc/15/36/01/570153601.db2.gz GDOXULKTLUCQNH-VEDQWSTJSA-N 0 0 493.629 4.818 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000409168814 570154126 /nfs/dbraw/zinc/15/41/26/570154126.db2.gz UFPZADXZVRGEGR-CIAFOILYSA-N 0 0 459.889 4.897 40 30 JJEBRN CN1C(=O)/C(=C\c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409168844 570154196 /nfs/dbraw/zinc/15/41/96/570154196.db2.gz NFMHZBNUNGPVKV-LQLRGMOSSA-N 0 0 457.555 4.546 40 30 JJEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=Nc4ccccc4)NC3=O)cc2)cc1 ZINC000409201020 570165253 /nfs/dbraw/zinc/16/52/53/570165253.db2.gz LILOBTGLMQRWCZ-PXLXIMEGSA-N 0 0 471.538 4.682 40 30 JJEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000409201030 570165303 /nfs/dbraw/zinc/16/53/03/570165303.db2.gz LITSEUPHWSXQOU-FRKPEAEDSA-N 0 0 476.739 4.649 40 30 JJEBRN CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409203605 570166468 /nfs/dbraw/zinc/16/64/68/570166468.db2.gz ZCHUXXGSQJQXED-OEAKJJBVSA-N 0 0 494.569 4.916 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365301 570169072 /nfs/dbraw/zinc/16/90/72/570169072.db2.gz RGLQTLAMLXNIFB-FQEVSTJZSA-O 0 0 494.398 4.540 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1c[nH]nc1-c1ccccc1 ZINC000261365302 570169076 /nfs/dbraw/zinc/16/90/76/570169076.db2.gz RGLQTLAMLXNIFB-HXUWFJFHSA-O 0 0 494.398 4.540 40 30 JJEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(C=NNc3ccc(Br)cc3)cc2)cc1 ZINC000409212238 570170523 /nfs/dbraw/zinc/17/05/23/570170523.db2.gz OXTBNMVUEKBGMB-QFEZKATASA-N 0 0 466.335 4.999 40 30 JJEBRN COc1cc(/C=N\c2sc3c(c2C#N)CCN(C)C3)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409216246 570172616 /nfs/dbraw/zinc/17/26/16/570172616.db2.gz GOBNRMLWIQDKAV-ZMFRSBBQSA-N 0 0 462.531 4.854 40 30 JJEBRN C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000409222996 570175164 /nfs/dbraw/zinc/17/51/64/570175164.db2.gz FVDBVPYQJSWOTQ-UMZBCJRBSA-N 0 0 469.544 4.809 40 30 JJEBRN CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O ZINC000409227538 570176327 /nfs/dbraw/zinc/17/63/27/570176327.db2.gz ZFNLFAKAOPGGRN-UHFFFAOYSA-N 0 0 485.024 4.910 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC ZINC000409235969 570179788 /nfs/dbraw/zinc/17/97/88/570179788.db2.gz DOESXZKXUAMOKU-DRMKFXMXSA-N 0 0 472.538 4.790 40 30 JJEBRN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O ZINC000409238302 570180727 /nfs/dbraw/zinc/18/07/27/570180727.db2.gz MRGNDFJQRLJMJF-HZHRSRAPSA-N 0 0 472.522 4.535 40 30 JJEBRN C=CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000409238376 570180789 /nfs/dbraw/zinc/18/07/89/570180789.db2.gz NIMGGMXDUVAMKW-LFIBNONCSA-N 0 0 480.689 4.607 40 30 JJEBRN CC(C)[C@@H](CO)Nc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329018379 570181959 /nfs/dbraw/zinc/18/19/59/570181959.db2.gz NRBUXZSQABKBCD-HXUWFJFHSA-N 0 0 457.456 5.086 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC ZINC000409246141 570184222 /nfs/dbraw/zinc/18/42/22/570184222.db2.gz FOXORKBLQXRSDY-RQZCQDPDSA-N 0 0 481.357 4.754 40 30 JJEBRN Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)c1 ZINC000409254055 570186496 /nfs/dbraw/zinc/18/64/96/570186496.db2.gz CPUKJYOWDGKVDD-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN Cc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 ZINC000409261403 570187489 /nfs/dbraw/zinc/18/74/89/570187489.db2.gz BQULIFOYOSFCMM-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cccc1OC ZINC000408530437 570187715 /nfs/dbraw/zinc/18/77/15/570187715.db2.gz KZGZPPXXEKTBJP-ODLFYWEKSA-N 0 0 472.950 4.897 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3)c2)C2=C1CCCC2=O ZINC000409263290 570187890 /nfs/dbraw/zinc/18/78/90/570187890.db2.gz KIBOHIQKJUXCKU-UHFFFAOYSA-N 0 0 456.542 4.747 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409275827 570189778 /nfs/dbraw/zinc/18/97/78/570189778.db2.gz LTZYHFSMHUFWPG-MRXNPFEDSA-N 0 0 495.457 4.905 40 30 JJEBRN COc1c(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1[N+](=O)[O-] ZINC000409277396 570190150 /nfs/dbraw/zinc/19/01/50/570190150.db2.gz AXPJTUNQPQZKER-UHFFFAOYSA-N 0 0 493.745 4.909 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c([N+](=O)[O-])cc1OC ZINC000409278532 570190390 /nfs/dbraw/zinc/19/03/90/570190390.db2.gz FXXFDRCTNWTDTJ-UHFFFAOYSA-N 0 0 470.441 4.617 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc1[N+](=O)[O-] ZINC000409279673 570190854 /nfs/dbraw/zinc/19/08/54/570190854.db2.gz HTUKAWIVKOHQNN-UHFFFAOYSA-N 0 0 494.463 4.621 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OCC)c1O ZINC000409280373 570190941 /nfs/dbraw/zinc/19/09/41/570190941.db2.gz JXUNLCHBORVHAT-UHFFFAOYSA-N 0 0 470.367 4.997 40 30 JJEBRN C#CCOc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O ZINC000409282271 570191570 /nfs/dbraw/zinc/19/15/70/570191570.db2.gz PGIFHRJUUQZMBJ-UHFFFAOYSA-N 0 0 460.331 4.769 40 30 JJEBRN Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2O)c(C)c1 ZINC000408541430 570191642 /nfs/dbraw/zinc/19/16/42/570191642.db2.gz ASTFVXDPXVXFBV-UHFFFAOYSA-N 0 0 455.543 4.859 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409283362 570191805 /nfs/dbraw/zinc/19/18/05/570191805.db2.gz PMOXZTPAWMQKLU-UHFFFAOYSA-N 0 0 481.430 4.516 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)CC)c(OC)c1 ZINC000409283614 570191914 /nfs/dbraw/zinc/19/19/14/570191914.db2.gz JRDMGTPPEQVJIJ-CQSZACIVSA-N 0 0 488.382 4.798 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)CC ZINC000409285294 570192380 /nfs/dbraw/zinc/19/23/80/570192380.db2.gz WEYSYVMARZCLTO-AWEZNQCLSA-N 0 0 458.356 4.790 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 ZINC000409285699 570192524 /nfs/dbraw/zinc/19/25/24/570192524.db2.gz YDCRBPHBABRBJV-UHFFFAOYSA-N 0 0 453.384 4.939 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC)c3OCC#N)cc21 ZINC000409288608 570193236 /nfs/dbraw/zinc/19/32/36/570193236.db2.gz IDHCAAMEARJKAT-UHFFFAOYSA-N 0 0 480.480 4.611 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1OCC#N ZINC000409288650 570193257 /nfs/dbraw/zinc/19/32/57/570193257.db2.gz IOWKXNIPAVQHNV-UHFFFAOYSA-N 0 0 464.481 4.993 40 30 JJEBRN CC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 ZINC000409288860 570193386 /nfs/dbraw/zinc/19/33/86/570193386.db2.gz CGMMCPQQKQVRRK-UHFFFAOYSA-N 0 0 450.292 4.812 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC)c(OC)c3)cc21 ZINC000409289591 570193508 /nfs/dbraw/zinc/19/35/08/570193508.db2.gz HFASFPPIBNHVMO-UHFFFAOYSA-N 0 0 455.470 4.718 40 30 JJEBRN CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409290113 570193775 /nfs/dbraw/zinc/19/37/75/570193775.db2.gz KDMHTHJSGNHULH-UHFFFAOYSA-N 0 0 473.327 4.860 40 30 JJEBRN COc1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 ZINC000409290422 570193794 /nfs/dbraw/zinc/19/37/94/570193794.db2.gz LSIWVTBEABVTNR-UHFFFAOYSA-N 0 0 465.351 4.766 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)C ZINC000409292173 570194216 /nfs/dbraw/zinc/19/42/16/570194216.db2.gz SJAUDDVXSNXVCJ-UHFFFAOYSA-N 0 0 464.747 4.799 40 30 JJEBRN COC(=O)Cn1c(C)c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409292293 570194282 /nfs/dbraw/zinc/19/42/82/570194282.db2.gz DJRUOXMLRDSMAQ-UHFFFAOYSA-N 0 0 456.546 4.763 40 30 JJEBRN COc1cc(N2CCCC2)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409294306 570194814 /nfs/dbraw/zinc/19/48/14/570194814.db2.gz LTCPIOQCWVJVIR-UHFFFAOYSA-N 0 0 469.383 4.773 40 30 JJEBRN Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1ccc(OCC(N)=O)cc1 ZINC000409295725 570195159 /nfs/dbraw/zinc/19/51/59/570195159.db2.gz RJXJVNJFKSENPB-UHFFFAOYSA-N 0 0 497.599 4.598 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C ZINC000409295867 570195316 /nfs/dbraw/zinc/19/53/16/570195316.db2.gz PKLRVIZFNAKRFR-UHFFFAOYSA-N 0 0 453.384 4.821 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1 ZINC000409297045 570195713 /nfs/dbraw/zinc/19/57/13/570195713.db2.gz VPNVRUMORALJSB-UHFFFAOYSA-N 0 0 478.346 4.937 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OCC ZINC000409297047 570195734 /nfs/dbraw/zinc/19/57/34/570195734.db2.gz VRAVHOIUDMEZRZ-UHFFFAOYSA-N 0 0 477.561 4.667 40 30 JJEBRN C#CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409297746 570195816 /nfs/dbraw/zinc/19/58/16/570195816.db2.gz MHGCIPJSGNAIFU-UHFFFAOYSA-N 0 0 494.389 4.743 40 30 JJEBRN CC(=O)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409299664 570196257 /nfs/dbraw/zinc/19/62/57/570196257.db2.gz RIHGNEOOOVHINS-UHFFFAOYSA-N 0 0 451.404 4.890 40 30 JJEBRN CCOc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O ZINC000409303524 570197407 /nfs/dbraw/zinc/19/74/07/570197407.db2.gz HFVMQMMTWFIOMG-UHFFFAOYSA-N 0 0 479.172 4.765 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 ZINC000409299822 570196426 /nfs/dbraw/zinc/19/64/26/570196426.db2.gz VPGPYJYYMNVPMP-UHFFFAOYSA-N 0 0 455.139 4.919 40 30 JJEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1Cl ZINC000409301679 570196885 /nfs/dbraw/zinc/19/68/85/570196885.db2.gz BUPOITWAJVVQRG-UHFFFAOYSA-N 0 0 462.731 4.743 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409301722 570196914 /nfs/dbraw/zinc/19/69/14/570196914.db2.gz BZIWXTMCRDKYFV-INIZCTEOSA-N 0 0 467.953 4.920 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409301725 570196920 /nfs/dbraw/zinc/19/69/20/570196920.db2.gz BZIWXTMCRDKYFV-MRXNPFEDSA-N 0 0 467.953 4.920 40 30 JJEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409301964 570197030 /nfs/dbraw/zinc/19/70/30/570197030.db2.gz DQLNKYQSHGKTDU-UHFFFAOYSA-N 0 0 462.509 4.770 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 ZINC000409302550 570197120 /nfs/dbraw/zinc/19/71/20/570197120.db2.gz GJVNGMCXDZVSJW-UHFFFAOYSA-N 0 0 496.146 4.769 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Cl)cc1[N+](=O)[O-] ZINC000409302681 570197135 /nfs/dbraw/zinc/19/71/35/570197135.db2.gz DVSBWYLRKCEZDJ-UHFFFAOYSA-N 0 0 479.718 4.564 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000409303079 570197241 /nfs/dbraw/zinc/19/72/41/570197241.db2.gz FZHBEJUUVVPIPA-UHFFFAOYSA-N 0 0 453.252 4.518 40 30 JJEBRN CCOc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409303348 570197349 /nfs/dbraw/zinc/19/73/49/570197349.db2.gz HAQOOVZTHLDFBL-UHFFFAOYSA-N 0 0 465.145 4.511 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)CC ZINC000409304041 570197457 /nfs/dbraw/zinc/19/74/57/570197457.db2.gz JCKXKSFPCNEBMO-ZDUSSCGKSA-N 0 0 473.327 4.689 40 30 JJEBRN CC(C)OC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409306324 570198059 /nfs/dbraw/zinc/19/80/59/570198059.db2.gz PNKYUMOLGBIMIV-UHFFFAOYSA-N 0 0 492.532 4.565 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1OC(C)C ZINC000409306563 570198111 /nfs/dbraw/zinc/19/81/11/570198111.db2.gz QXRXYIFPICSAKW-UHFFFAOYSA-N 0 0 458.356 4.960 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c([N+](=O)[O-])c1 ZINC000409307736 570198391 /nfs/dbraw/zinc/19/83/91/570198391.db2.gz VYQVFFTZCJLELF-UHFFFAOYSA-N 0 0 493.745 4.952 40 30 JJEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1OC ZINC000409307942 570198634 /nfs/dbraw/zinc/19/86/34/570198634.db2.gz WWBIVNJLINZCBJ-UHFFFAOYSA-N 0 0 488.382 4.755 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 ZINC000409309273 570198787 /nfs/dbraw/zinc/19/87/87/570198787.db2.gz DSROZCYTPFPOBQ-UHFFFAOYSA-N 0 0 462.731 4.766 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1[N+](=O)[O-] ZINC000409310288 570199033 /nfs/dbraw/zinc/19/90/33/570199033.db2.gz TYSGKEWUUWUUSL-ZDUSSCGKSA-N 0 0 473.327 4.862 40 30 JJEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1 ZINC000409310940 570199131 /nfs/dbraw/zinc/19/91/31/570199131.db2.gz XLAPOBJDDFORCN-UHFFFAOYSA-N 0 0 498.377 4.641 40 30 JJEBRN C=CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409311271 570199184 /nfs/dbraw/zinc/19/91/84/570199184.db2.gz FFAQYJSWPTVMOV-UHFFFAOYSA-N 0 0 485.338 4.857 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC)c(OC)c1 ZINC000409314269 570199903 /nfs/dbraw/zinc/19/99/03/570199903.db2.gz QUCYWVROBAXQFA-UHFFFAOYSA-N 0 0 488.382 4.800 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O ZINC000409316231 570200194 /nfs/dbraw/zinc/20/01/94/570200194.db2.gz PMWSNSKUTIHIFW-UHFFFAOYSA-N 0 0 464.747 4.751 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 ZINC000409315252 570200133 /nfs/dbraw/zinc/20/01/33/570200133.db2.gz USMQDXPWNFEREP-UHFFFAOYSA-N 0 0 455.175 4.818 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)ccc1OC(C)=O ZINC000409318762 570200759 /nfs/dbraw/zinc/20/07/59/570200759.db2.gz ZKCQGLJBQCKJPE-AWEZNQCLSA-N 0 0 486.366 4.879 40 30 JJEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1[C@@H](C)CC ZINC000409321840 570201353 /nfs/dbraw/zinc/20/13/53/570201353.db2.gz JVOOOINLXCBUGQ-INIZCTEOSA-N 0 0 481.394 4.633 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1OC ZINC000409324164 570201698 /nfs/dbraw/zinc/20/16/98/570201698.db2.gz RJBUWFFGVBQROL-OAHLLOKOSA-N 0 0 468.351 4.575 40 30 JJEBRN CCOc1cc2c(cc1C=Nn1c(=O)c3cc(Br)ccc3nc1[C@@H](C)CC)OCO2 ZINC000409325294 570201919 /nfs/dbraw/zinc/20/19/19/570201919.db2.gz XTWRPARNJYJJNO-ZDUSSCGKSA-N 0 0 472.339 4.682 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 ZINC000409325590 570202025 /nfs/dbraw/zinc/20/20/25/570202025.db2.gz ZMLUNAQQMAWBON-HNNXBMFYSA-N 0 0 495.377 4.682 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000409328471 570202963 /nfs/dbraw/zinc/20/29/63/570202963.db2.gz VWZXVFIAUIYEDK-CPNJWEJPSA-N 0 0 474.991 4.850 40 30 JJEBRN C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC ZINC000408565550 570203339 /nfs/dbraw/zinc/20/33/39/570203339.db2.gz CJJBIGFLKLNYBP-FQEVSTJZSA-N 0 0 490.969 4.921 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC ZINC000408570979 570204605 /nfs/dbraw/zinc/20/46/05/570204605.db2.gz MNLNFWCJCUONJA-JOCHJYFZSA-N 0 0 454.552 4.958 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC ZINC000408572723 570204988 /nfs/dbraw/zinc/20/49/88/570204988.db2.gz RWYIIVVNULIFBN-JOCHJYFZSA-N 0 0 470.551 4.658 40 30 JJEBRN CC1=C[C@@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 ZINC000030881092 291540274 /nfs/dbraw/zinc/54/02/74/291540274.db2.gz KHOIHCRKZYMSBY-HWBMXIPRSA-N 0 0 459.594 4.636 40 30 biogenic,in-vitro JJEBRN N=C(NOC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cn2cnc(Cl)c2Cl)c1 ZINC000004285941 194387048 /nfs/dbraw/zinc/38/70/48/194387048.db2.gz YHLCNYRMKDBTGS-UHFFFAOYSA-N 0 0 457.239 4.734 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 ZINC000004787940 194399317 /nfs/dbraw/zinc/39/93/17/194399317.db2.gz CGFOBBSKFYKKAR-OHOZJJFFSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000004787647 194399392 /nfs/dbraw/zinc/39/93/92/194399392.db2.gz OZYPKJLMFYRROA-ZFGLAFRWSA-N 0 0 471.981 4.829 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC ZINC000004765672 194397085 /nfs/dbraw/zinc/39/70/85/194397085.db2.gz MSFXWHOCPARKPN-IGUJJWBZSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC ZINC000004765662 194397127 /nfs/dbraw/zinc/39/71/27/194397127.db2.gz MSFXWHOCPARKPN-OAEOJWKDSA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl ZINC000004767583 194398065 /nfs/dbraw/zinc/39/80/65/194398065.db2.gz JXGOACCDDLZCBJ-IUIBJCPJSA-N 0 0 475.944 4.578 40 30 JJEBRN COc1ccc(/C=N/N2CCCC[C@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC ZINC000006134861 194413287 /nfs/dbraw/zinc/41/32/87/194413287.db2.gz XXABMICULNIQJA-WTFDWONZSA-N 0 0 469.582 4.574 40 30 JJEBRN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)OC)o1 ZINC000012609580 195053547 /nfs/dbraw/zinc/05/35/47/195053547.db2.gz YFXKAIIABIXAKL-LUOAPIJWSA-N 0 0 463.412 4.904 40 30 JJEBRN C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C2CCCCC2)cc1 ZINC000012620789 195056889 /nfs/dbraw/zinc/05/68/89/195056889.db2.gz QNKCEBXPMYSZNA-KOEQRZSOSA-N 0 0 458.653 4.695 40 30 JJEBRN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 ZINC000012631950 195064108 /nfs/dbraw/zinc/06/41/08/195064108.db2.gz WKLXVZJPTSZBDU-HLGQQVFSSA-N 0 0 493.370 4.580 40 30 JJEBRN O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccs1 ZINC000012653031 195076982 /nfs/dbraw/zinc/07/69/82/195076982.db2.gz FDAZGZLAQAOGKC-WJTDDFOZSA-N 0 0 465.600 4.530 40 30 JJEBRN COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658650 195078815 /nfs/dbraw/zinc/07/88/15/195078815.db2.gz RQSJGCMQZQAWHV-GUQSGXFYSA-N 0 0 498.664 4.691 40 30 JJEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)cc1 ZINC000059247922 195395841 /nfs/dbraw/zinc/39/58/41/195395841.db2.gz SXWRMSNDVXNJRC-ATVHPVEESA-N 0 0 462.369 4.933 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(OCC(F)(F)C(F)F)cc1 ZINC000059417115 195399454 /nfs/dbraw/zinc/39/94/54/195399454.db2.gz JXXHLUMUIZZULN-UHFFFAOYSA-N 0 0 470.297 4.910 40 30 JJEBRN O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)NC[C@@H]1CCCO1 ZINC000059474835 195403952 /nfs/dbraw/zinc/40/39/52/195403952.db2.gz ZQTGOOPFGHCBKA-VYPBGABDSA-N 0 0 461.996 4.793 40 30 JJEBRN CCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc1OC ZINC000059484482 195405816 /nfs/dbraw/zinc/40/58/16/195405816.db2.gz ZCYGHSCZTRETAD-WYMPLXKRSA-N 0 0 453.292 4.640 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409233170 195511739 /nfs/dbraw/zinc/51/17/39/195511739.db2.gz RKZDEAQNQRUMIM-JHXFIANCSA-N 0 0 467.591 4.937 40 30 JJEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000102703417 130248782 /nfs/dbraw/zinc/24/87/82/130248782.db2.gz AHVKCAGDQPGHOF-QYWGDWMGSA-N 0 0 454.983 4.804 40 30 JJEBRN C#CCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000027332781 518264192 /nfs/dbraw/zinc/26/41/92/518264192.db2.gz MHMVGUWYQZGYGQ-JMIUGGIZSA-N 0 0 483.343 4.578 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S ZINC000032109484 518823536 /nfs/dbraw/zinc/82/35/36/518823536.db2.gz AEPMJQATAOMTGJ-PDGQHHTCSA-N 0 0 466.005 4.803 40 30 JJEBRN C=CCN1C(=O)C(=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)NC1=S ZINC000016249800 518823621 /nfs/dbraw/zinc/82/36/21/518823621.db2.gz NXYZHOZMKKFNCW-DEDYPNTBSA-N 0 0 460.515 4.559 40 30 JJEBRN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000015306034 518836968 /nfs/dbraw/zinc/83/69/68/518836968.db2.gz BZJKWMXYYRZKLY-HGFVNXKRSA-N 0 0 471.966 4.663 40 30 JJEBRN C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567247 519040599 /nfs/dbraw/zinc/04/05/99/519040599.db2.gz HTCKGYCWGVTSAP-WGDIFIGCSA-N 0 0 473.573 4.816 40 30 JJEBRN CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)cc1F ZINC000073417497 520002132 /nfs/dbraw/zinc/00/21/32/520002132.db2.gz CYDFAUMGIFQYHF-BQUSRXHISA-N 0 0 469.642 4.915 40 30 JJEBRN CCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1ccccc1 ZINC000016638188 520077030 /nfs/dbraw/zinc/07/70/30/520077030.db2.gz LPUPYPBAURZXGP-YMVPSHTBSA-N 0 0 453.608 4.914 40 30 JJEBRN CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)c(Br)c1 ZINC000005640199 520176447 /nfs/dbraw/zinc/17/64/47/520176447.db2.gz MCGHGKQMCCKKKH-MNDPQUGUSA-N 0 0 460.191 4.613 40 30 JJEBRN CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000014943512 520296420 /nfs/dbraw/zinc/29/64/20/520296420.db2.gz YOEYAEOKPLRTHV-PNDGYVOYSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOC(=O)CCC(N=Nc1cc(Cl)ccc1N=Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC ZINC000016682785 520610583 /nfs/dbraw/zinc/61/05/83/520610583.db2.gz ZIVUWHYUWRGDFY-SSGFNGGJSA-N 0 0 474.901 4.673 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N ZINC000015008809 520625503 /nfs/dbraw/zinc/62/55/03/520625503.db2.gz MNNWJSWGOAFJBW-RGVLZGJSSA-N 0 0 485.949 4.625 40 30 JJEBRN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)cc1 ZINC000020608652 520883526 /nfs/dbraw/zinc/88/35/26/520883526.db2.gz BCBIDXJUTODOMB-YDZHTSKRSA-N 0 0 487.427 4.834 40 30 JJEBRN CCCCOc1cccc(N2C(=NC(=O)[C@@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423339 520902232 /nfs/dbraw/zinc/90/22/32/520902232.db2.gz UIVBODYCOITOQR-WTSUGPSESA-N 0 0 486.659 4.661 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1 ZINC000009015569 521175859 /nfs/dbraw/zinc/17/58/59/521175859.db2.gz CTCYTGUEYIQDTL-NVGWLYTESA-N 0 0 496.519 4.529 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004763214 521265709 /nfs/dbraw/zinc/26/57/09/521265709.db2.gz OVJPPXCLWMJCQJ-XPEQFSOGSA-N 0 0 495.616 4.964 40 30 JJEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc2ccc(C)cc2cc1C#N ZINC000006089447 521390449 /nfs/dbraw/zinc/39/04/49/521390449.db2.gz PXKQOPFCLPEIRM-UHFFFAOYSA-N 0 0 467.572 4.895 40 30 JJEBRN CCOC(=O)c1c2c(sc1-n1c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c1C)CCCC2 ZINC000016687736 521415029 /nfs/dbraw/zinc/41/50/29/521415029.db2.gz PZMARMPHXIYRIT-ROTLSHHCSA-N 0 0 467.551 4.960 40 30 JJEBRN CCOc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004789087 521422417 /nfs/dbraw/zinc/42/24/17/521422417.db2.gz HZQCARLJIULPRI-LZGLPUDESA-N 0 0 481.589 4.574 40 30 JJEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004788000 521590771 /nfs/dbraw/zinc/59/07/71/521590771.db2.gz GRPSTGVYAYQQKG-DQLWACAZSA-N 0 0 481.589 4.574 40 30 JJEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000035877288 521710145 /nfs/dbraw/zinc/71/01/45/521710145.db2.gz ZVYXALBLXASFEL-LZGLPUDESA-N 0 0 493.625 4.749 40 30 JJEBRN COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000008615955 521896405 /nfs/dbraw/zinc/89/64/05/521896405.db2.gz RISQLSDJKWUXJZ-LKKTYVJGSA-N 0 0 452.547 4.511 40 30 JJEBRN COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000008615956 521897035 /nfs/dbraw/zinc/89/70/35/521897035.db2.gz RISQLSDJKWUXJZ-GCZWSWQTSA-N 0 0 452.547 4.511 40 30 JJEBRN COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)cc1Cl ZINC000025422802 521989867 /nfs/dbraw/zinc/98/98/67/521989867.db2.gz YKEMTHZCEJZHNY-XMQIJXBMSA-N 0 0 468.406 4.558 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000006239710 523563140 /nfs/dbraw/zinc/56/31/40/523563140.db2.gz XYLGFJPZCQQLHZ-RUZDIDTESA-N 0 0 473.525 4.533 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C ZINC000035913027 523942915 /nfs/dbraw/zinc/94/29/15/523942915.db2.gz FGGYJJIADFVKEI-XFEAKLGESA-N 0 0 450.535 4.713 40 30 JJEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000878397 524585992 /nfs/dbraw/zinc/58/59/92/524585992.db2.gz MNTDIJWYFYPHTB-RUZDIDTESA-N 0 0 476.573 4.955 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccc(F)cc3)c2)cc1 ZINC000009546238 524692651 /nfs/dbraw/zinc/69/26/51/524692651.db2.gz QQYHEJIEMMIXPT-KCGLNWASSA-N 0 0 497.577 4.840 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000006077329 525216211 /nfs/dbraw/zinc/21/62/11/525216211.db2.gz CMIMDTTZXYBKNC-IQGLISFBSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000020322498 525387783 /nfs/dbraw/zinc/38/77/83/525387783.db2.gz CLBJMXQBANXGIU-XAXKJMDRSA-N 0 0 491.559 4.918 40 30 JJEBRN COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000015105933 525434322 /nfs/dbraw/zinc/43/43/22/525434322.db2.gz UELGRYBRMVCZON-CYXNTTPDSA-N 0 0 454.526 4.818 40 30 JJEBRN Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@@H]43)C2)cc1 ZINC000025541882 525626016 /nfs/dbraw/zinc/62/60/16/525626016.db2.gz IBHFZMCPHMBFDW-HAVFOXGOSA-N 0 0 458.620 4.860 40 30 JJEBRN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000022564615 526216383 /nfs/dbraw/zinc/21/63/83/526216383.db2.gz UNZMDFBLMIJNJO-ZDUSSCGKSA-N 0 0 457.621 4.915 40 30 JJEBRN O=C(Oc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccccc1 ZINC000033395451 526440353 /nfs/dbraw/zinc/44/03/53/526440353.db2.gz LCJFRKGWIYONOV-RRAHZORUSA-N 0 0 485.592 4.517 40 30 JJEBRN N#C[C@@]1(C(N)=O)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 ZINC000012377392 526502851 /nfs/dbraw/zinc/50/28/51/526502851.db2.gz XWPIVQVLHHEYOD-TTZMFTMZSA-N 0 0 471.919 4.725 40 30 JJEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036628793 526786298 /nfs/dbraw/zinc/78/62/98/526786298.db2.gz CIFQDPTUIZSBIZ-FPYGCLRLSA-N 0 0 498.326 4.894 40 30 JJEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Br)cc3)c1)[C@@H]1C=C[C@H]2CC1 ZINC000022575066 527111068 /nfs/dbraw/zinc/11/10/68/527111068.db2.gz OKFGFBGPIXKHNH-QPKDIWSISA-N 0 0 465.347 4.559 40 30 JJEBRN Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OC(=O)c2ccncc2)cc1 ZINC000003214967 527208145 /nfs/dbraw/zinc/20/81/45/527208145.db2.gz IWXKATDKLNQEPL-RWPZCVJISA-N 0 0 466.522 4.930 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc(I)cc3)cc2)nc1 ZINC000033708796 527360545 /nfs/dbraw/zinc/36/05/45/527360545.db2.gz KJIUUGWRSOWBHE-JJFYIABZSA-N 0 0 474.258 4.619 40 30 JJEBRN Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3c(O)ccc4ccccc43)c3ccccc32)cc1 ZINC000000822007 553786697 /nfs/dbraw/zinc/78/66/97/553786697.db2.gz OONHJTPITRFGAN-ZJDXEQSUSA-N 0 0 462.509 4.662 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)COc2c(C)cc(Br)cc2C)c(C#N)c1C ZINC000000955063 553883166 /nfs/dbraw/zinc/88/31/66/553883166.db2.gz YIMSNOCAAKSNOH-UHFFFAOYSA-N 0 0 451.342 4.502 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)cc1OC ZINC000001104767 553908424 /nfs/dbraw/zinc/90/84/24/553908424.db2.gz ADGFCHSXNVTBPE-JOCHJYFZSA-N 0 0 467.518 4.725 40 30 JJEBRN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O ZINC000001149593 553916738 /nfs/dbraw/zinc/91/67/38/553916738.db2.gz UXUKPZUJUJZYRM-UNOMPAQXSA-N 0 0 472.906 4.895 40 30 JJEBRN C=CCOc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 ZINC000002345516 554158605 /nfs/dbraw/zinc/15/86/05/554158605.db2.gz FAGWXHRYXJSUFW-FXVJXKIMSA-N 0 0 450.579 4.567 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1 ZINC000002769697 554335787 /nfs/dbraw/zinc/33/57/87/554335787.db2.gz CFQFDKSCHWIEQM-JOCHJYFZSA-N 0 0 472.335 4.762 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1 ZINC000002769698 554335811 /nfs/dbraw/zinc/33/58/11/554335811.db2.gz CFQFDKSCHWIEQM-QFIPXVFZSA-N 0 0 472.335 4.762 40 30 JJEBRN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1cccc2ccccc21 ZINC000002805756 554356341 /nfs/dbraw/zinc/35/63/41/554356341.db2.gz OEOXQORLVKQMQT-WPWMEQJKSA-N 0 0 474.538 4.688 40 30 JJEBRN CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@@]21C ZINC000004995384 554484980 /nfs/dbraw/zinc/48/49/80/554484980.db2.gz YJXDGWUNRYLINJ-PCYULQIKSA-N 0 0 482.573 4.561 40 30 JJEBRN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000006281074 554525032 /nfs/dbraw/zinc/52/50/32/554525032.db2.gz VIJXOBCPIKMBDY-QYBDOPJKSA-N 0 0 469.541 4.992 40 30 JJEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2cccnc2)n1 ZINC000006443219 554537248 /nfs/dbraw/zinc/53/72/48/554537248.db2.gz LGMMLDJSZHYRGQ-HOYKHHGWSA-N 0 0 456.571 4.847 40 30 JJEBRN CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000006878310 554559513 /nfs/dbraw/zinc/55/95/13/554559513.db2.gz IGLSJBXWKGJRHK-UHFFFAOYSA-N 0 0 467.620 4.728 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000008741545 554643967 /nfs/dbraw/zinc/64/39/67/554643967.db2.gz XZNBMIFJAYRVKG-ZRBLBEILSA-N 0 0 455.539 4.550 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCc1ccncc1)c(=O)c1ccccc14 ZINC000008764610 554665091 /nfs/dbraw/zinc/66/50/91/554665091.db2.gz HQWSSGHWAJCFJG-UHFFFAOYSA-N 0 0 488.547 4.801 40 30 biogenic JJEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)Nc1cccnc1)c(=O)c1ccccc14 ZINC000008764877 554665373 /nfs/dbraw/zinc/66/53/73/554665373.db2.gz PMTIDQCPQFVKEO-UHFFFAOYSA-N 0 0 460.493 4.733 40 30 biogenic JJEBRN CCn1cc(C(=O)CC(N=Nc2nc(-c3ccco3)cc(C(F)(F)F)n2)C(F)(F)F)c(C)n1 ZINC000008782619 554679840 /nfs/dbraw/zinc/67/98/40/554679840.db2.gz LCINOCXPBNEZJJ-NTFVMDSBSA-N 0 0 474.365 4.883 40 30 JJEBRN COc1ccc(Nc2nc(N=NCc3ccccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872710 554769247 /nfs/dbraw/zinc/76/92/47/554769247.db2.gz WNBLDWWFSXBJGI-MFKUBSTISA-N 0 0 486.492 4.730 40 30 JJEBRN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(F)c1 ZINC000008902256 554796115 /nfs/dbraw/zinc/79/61/15/554796115.db2.gz WPUJHTARGBPMFT-UHFFFAOYSA-N 0 0 490.407 4.972 40 30 JJEBRN Nc1nc(N)c(/C=N/c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1 ZINC000013152247 555359146 /nfs/dbraw/zinc/35/91/46/555359146.db2.gz HDDBHWGGFGATQQ-LSFURLLWSA-N 0 0 462.149 4.660 40 30 JJEBRN COc1ccc(C(=O)C=CNc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000013372199 555392904 /nfs/dbraw/zinc/39/29/04/555392904.db2.gz NELQFGPUTIYUOL-PFONDFGASA-N 0 0 452.532 4.622 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 ZINC000013679103 555570557 /nfs/dbraw/zinc/57/05/57/555570557.db2.gz ZJOOJIQDRDUXEQ-MRXNPFEDSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 ZINC000013680603 555573226 /nfs/dbraw/zinc/57/32/26/555573226.db2.gz OQVABAPPVKRBHG-INIZCTEOSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OC ZINC000013842977 555632453 /nfs/dbraw/zinc/63/24/53/555632453.db2.gz VGLKTUJGNRWIKZ-UHFFFAOYSA-N 0 0 452.580 4.906 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000013845530 555633692 /nfs/dbraw/zinc/63/36/92/555633692.db2.gz DAFQUVWFMWJPAQ-UHFFFAOYSA-N 0 0 489.395 4.545 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000014069613 555678159 /nfs/dbraw/zinc/67/81/59/555678159.db2.gz IZUMQBFGUHHKEV-UHFFFAOYSA-N 0 0 456.955 4.692 40 30 JJEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000014091791 555684964 /nfs/dbraw/zinc/68/49/64/555684964.db2.gz UARTWHYVKQRMSE-UHFFFAOYSA-N 0 0 477.615 4.918 40 30 JJEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000014133878 555702080 /nfs/dbraw/zinc/70/20/80/555702080.db2.gz VNLHZSXJNCUGGX-NRFANRHFSA-N 0 0 490.073 4.786 40 30 JJEBRN COc1ccccc1NC(=S)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000014158107 555715519 /nfs/dbraw/zinc/71/55/19/555715519.db2.gz CBLOHBXVGYHYTB-UHFFFAOYSA-N 0 0 473.606 4.581 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000014271549 555766752 /nfs/dbraw/zinc/76/67/52/555766752.db2.gz TXHORONXKCIQFY-AWEZNQCLSA-N 0 0 455.605 4.669 40 30 JJEBRN CCC(=C(O)NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccc(OC)cc12)c1ccccc1 ZINC000014729802 555838853 /nfs/dbraw/zinc/83/88/53/555838853.db2.gz UMCFVAUTJHPMCQ-HSZRJFAPSA-N 0 0 484.604 4.904 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Br)cc1 ZINC000021927125 555857102 /nfs/dbraw/zinc/85/71/02/555857102.db2.gz BPIUDXMSMLHBFN-UHFFFAOYSA-N 0 0 473.396 4.941 40 30 JJEBRN C=CCOc1c(Br)cc(CNn2c(=S)[nH]nc2-c2ccccc2OC)cc1OC ZINC000022111387 555878688 /nfs/dbraw/zinc/87/86/88/555878688.db2.gz NELINKLSFWVEMF-UHFFFAOYSA-N 0 0 477.384 4.696 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000022742835 555949894 /nfs/dbraw/zinc/94/98/94/555949894.db2.gz VKXHETXZBFOMEE-VLIAUNLRSA-N 0 0 485.422 4.629 40 30 JJEBRN CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000012542494 556017762 /nfs/dbraw/zinc/01/77/62/556017762.db2.gz LZSVKGQCXCTLIO-GNYBCZIXSA-N 0 0 479.602 4.587 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC3=CC(C)CC(C)(C)C3)c([N+](=O)[O-])c2)cc1 ZINC000012546615 556022632 /nfs/dbraw/zinc/02/26/32/556022632.db2.gz HOCIOJOUYSNKHR-HAVVHWLPSA-N 0 0 458.540 4.938 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000023253710 556035240 /nfs/dbraw/zinc/03/52/40/556035240.db2.gz ZCYTVRQTKUZOTD-HXUWFJFHSA-N 0 0 450.652 4.527 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(OC)c3)c2c1 ZINC000015920326 556067822 /nfs/dbraw/zinc/06/78/22/556067822.db2.gz IZJYKYSGIXBCKJ-XMMPIXPASA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3F)c2c1 ZINC000015920338 556068081 /nfs/dbraw/zinc/06/80/81/556068081.db2.gz ZZDKXKOULHXQQB-HSZRJFAPSA-N 0 0 460.461 4.730 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(O)c3)c2c1 ZINC000015920378 556068469 /nfs/dbraw/zinc/06/84/69/556068469.db2.gz NNVRGKNKNSBUIE-HSZRJFAPSA-N 0 0 474.538 4.765 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccco2)cc1 ZINC000015920451 556069215 /nfs/dbraw/zinc/06/92/15/556069215.db2.gz HVHJCYGWHUAXLT-XMMPIXPASA-N 0 0 472.497 4.599 40 30 JJEBRN Cc1ccc(Cl)cc1N1CCN([C@@H](c2nnnn2C2CCCC2)c2ccc(C#N)cc2)CC1 ZINC000026438925 556253885 /nfs/dbraw/zinc/25/38/85/556253885.db2.gz NNBHCZXOHFSMTR-XMMPIXPASA-N 0 0 462.001 4.533 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C ZINC000017993234 556274768 /nfs/dbraw/zinc/27/47/68/556274768.db2.gz KDLZEBWBENHNAW-XTZPKPCCSA-N 0 0 481.589 4.573 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000013080576 556278491 /nfs/dbraw/zinc/27/84/91/556278491.db2.gz BZRWODFHRRDCOO-AFMDSPMNSA-N 0 0 469.541 4.992 40 30 JJEBRN C#CCn1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000018255672 556317241 /nfs/dbraw/zinc/31/72/41/556317241.db2.gz PEJKUSAKXGWZQP-XKDHVQBQSA-N 0 0 455.517 4.501 40 30 JJEBRN CCCCCCCCNC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000008440590 569590024 /nfs/dbraw/zinc/59/00/24/569590024.db2.gz SXPWDRWOCRTUDU-WGNYYXNJSA-N 0 0 465.631 4.708 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000008722212 569598955 /nfs/dbraw/zinc/59/89/55/569598955.db2.gz PIRDXQYKERROGD-UDWIEESQSA-N 0 0 452.919 4.859 40 30 JJEBRN CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(Br)c1OC ZINC000059484480 569605104 /nfs/dbraw/zinc/60/51/04/569605104.db2.gz KIIOMDGZIFYELD-WYMPLXKRSA-N 0 0 453.292 4.640 40 30 JJEBRN COc1cc(OC)c(OC)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000059502974 569606280 /nfs/dbraw/zinc/60/62/80/569606280.db2.gz OXVNKHADOYOUKZ-WGOQTCKBSA-N 0 0 471.521 4.831 40 30 JJEBRN COc1cc(OC)c(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc1Br ZINC000059533678 569606619 /nfs/dbraw/zinc/60/66/19/569606619.db2.gz LICJROMSHDSYMC-OCKHKDLRSA-N 0 0 461.381 4.843 40 30 JJEBRN COc1ccc([C@H]2CC(c3ccccc3)=NN2c2[nH]c(=O)sc2C=C2C=CC(=O)C=C2)cc1 ZINC000059690648 569607535 /nfs/dbraw/zinc/60/75/35/569607535.db2.gz RQEOPYMHVSSTHI-HSZRJFAPSA-N 0 0 455.539 4.879 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033397112 569625743 /nfs/dbraw/zinc/62/57/43/569625743.db2.gz CNRFOCGBNCQYDY-HXUWFJFHSA-N 0 0 477.634 4.920 40 30 JJEBRN O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccc(F)cc1 ZINC000033401788 569625927 /nfs/dbraw/zinc/62/59/27/569625927.db2.gz YGGKUHTYHOJHLP-UHFFFAOYSA-N 0 0 461.489 4.971 40 30 JJEBRN COc1cccc(C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1 ZINC000033821828 569635765 /nfs/dbraw/zinc/63/57/65/569635765.db2.gz CLMCMPHMONETGC-NXNJFABFSA-N 0 0 483.955 4.595 40 30 JJEBRN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)S2)cc1 ZINC000033933545 569637988 /nfs/dbraw/zinc/63/79/88/569637988.db2.gz BLPXNNQQQDLZPD-HAHDFKILSA-N 0 0 489.553 4.613 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035147515 569676090 /nfs/dbraw/zinc/67/60/90/569676090.db2.gz OZDZICVOARSEIM-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000035147519 569676129 /nfs/dbraw/zinc/67/61/29/569676129.db2.gz DMNYOWARJSNKMW-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@H]3c3cccnc3)c2c1 ZINC000035164107 569676434 /nfs/dbraw/zinc/67/64/34/569676434.db2.gz OAFCLSWVFJNFGX-VSOVPVGVSA-N 0 0 479.536 4.792 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@@H]3c3ccccn3)c2c1 ZINC000035164114 569676482 /nfs/dbraw/zinc/67/64/82/569676482.db2.gz LHOVVPGYTIOOMB-KYGIIIMWSA-N 0 0 479.536 4.792 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164257 569676549 /nfs/dbraw/zinc/67/65/49/569676549.db2.gz SGGKZWMMCOULJY-MUUNZHRXSA-N 0 0 496.563 4.935 40 30 JJEBRN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)cc2)cc1 ZINC000035165344 569677150 /nfs/dbraw/zinc/67/71/50/569677150.db2.gz GDTWYSROFDCAMQ-SANMLTNESA-N 0 0 498.535 4.712 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C2=C1CCCC2=O ZINC000035253035 569678824 /nfs/dbraw/zinc/67/88/24/569678824.db2.gz REMIHGPDTQJHFI-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 ZINC000068563259 569691213 /nfs/dbraw/zinc/69/12/13/569691213.db2.gz WYSNQULQYZQYPZ-OCKHKDLRSA-N 0 0 460.200 4.773 40 30 JJEBRN CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2O[C@@H](C)[C@@H](O)[C@@H]2O)cc1F ZINC000073417502 569704497 /nfs/dbraw/zinc/70/44/97/569704497.db2.gz CYDFAUMGIFQYHF-OHCHIEETSA-N 0 0 469.642 4.915 40 30 JJEBRN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000095115630 569721858 /nfs/dbraw/zinc/72/18/58/569721858.db2.gz UPGMQAATHJHTFB-SFHVURJKSA-N 0 0 462.358 4.920 40 30 JJEBRN Oc1ccc(/C=N/N=C(C(=N/N=C/c2ccc(O)cc2O)/c2ccccc2)\c2ccccc2)c(O)c1 ZINC000095547408 569727328 /nfs/dbraw/zinc/72/73/28/569727328.db2.gz BMGXEIYQYBMLKB-KGEMDAJTSA-N 0 0 478.508 4.856 40 30 JJEBRN CCN(CC)C(=O)[C@H]1CCCN(CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187279 569754956 /nfs/dbraw/zinc/75/49/56/569754956.db2.gz SNFQSICXRFOXQJ-IGDUMRHHSA-N 0 0 486.538 4.711 40 30 JJEBRN CCOC(=O)Cc1ccc(/N=C/c2ccc(Sc3nc(=N)ss3)c([N+](=O)[O-])c2)cc1 ZINC000100218507 569755670 /nfs/dbraw/zinc/75/56/70/569755670.db2.gz YNQQRVFWGOVWGD-MWGQCEDWSA-N 0 0 460.562 4.600 40 30 JJEBRN CCOC(=O)Cc1ccc(/N=C/c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000100218493 569755769 /nfs/dbraw/zinc/75/57/69/569755769.db2.gz RFFAZWMVGIIOJK-VFCFBJKWSA-N 0 0 472.545 4.778 40 30 JJEBRN CCOc1cccc(N2C(=O)C[C@@H](SC(=NC)Nc3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000100567316 569764886 /nfs/dbraw/zinc/76/48/86/569764886.db2.gz ICWGYBIYGKSFIB-QGZVFWFLSA-N 0 0 452.363 4.664 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000100588076 569765337 /nfs/dbraw/zinc/76/53/37/569765337.db2.gz JTVBLOUBEGUSPX-SSOJOUAXSA-N 0 0 451.519 4.530 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCCCC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974427 569778382 /nfs/dbraw/zinc/77/83/82/569778382.db2.gz SCHQSAPAVQZZJV-HIZKOGFASA-N 0 0 492.644 4.783 40 30 JJEBRN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036628655 569779177 /nfs/dbraw/zinc/77/91/77/569779177.db2.gz AJXXFESILKTHKA-XCVCLJGOSA-N 0 0 453.329 4.986 40 30 JJEBRN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(CC(=O)OC(C)C)C2=O)C1=O ZINC000101108180 569783109 /nfs/dbraw/zinc/78/31/09/569783109.db2.gz CATWYLVFTKOISN-VXPUYCOJSA-N 0 0 460.621 4.527 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cccc(OC)c2o1 ZINC000101191480 569786683 /nfs/dbraw/zinc/78/66/83/569786683.db2.gz WYWQKWIDSFYDLA-UHFFFAOYSA-N 0 0 450.520 4.625 40 30 JJEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl ZINC000101276610 569788887 /nfs/dbraw/zinc/78/88/87/569788887.db2.gz FEPJQVKAPHOIFD-CLCOLTQESA-N 0 0 471.698 4.855 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316831 569792865 /nfs/dbraw/zinc/79/28/65/569792865.db2.gz LJZKLHPSFRBXLX-CFCAOHIFSA-N 0 0 494.988 4.931 40 30 JJEBRN CCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000101462317 569798511 /nfs/dbraw/zinc/79/85/11/569798511.db2.gz GAVQIWYTBSQSIN-UHFFFAOYSA-N 0 0 467.614 4.588 40 30 JJEBRN CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2c(C)n[nH]c2C)cc1 ZINC000101549628 569801402 /nfs/dbraw/zinc/80/14/02/569801402.db2.gz GKWLGRDGAOLRKZ-BRJLIKDPSA-N 0 0 499.365 4.734 40 30 JJEBRN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1 ZINC000102629355 569814699 /nfs/dbraw/zinc/81/46/99/569814699.db2.gz RKYZRZDXTJCJRF-QLYXXIJNSA-N 0 0 452.919 4.719 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000040978240 569834883 /nfs/dbraw/zinc/83/48/83/569834883.db2.gz DVQOEMDXEKBDER-UHFFFAOYSA-N 0 0 452.580 4.708 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Br)c2)cc1 ZINC000044792883 569839093 /nfs/dbraw/zinc/83/90/93/569839093.db2.gz WMVDRGDXBMVEBF-UHFFFAOYSA-N 0 0 498.402 4.658 40 30 JJEBRN COC(=O)c1ccc(NC(=O)/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000104127364 569841661 /nfs/dbraw/zinc/84/16/61/569841661.db2.gz DXVFSMNZYDBPRA-WDAJKHRISA-N 0 0 485.565 4.627 40 30 JJEBRN Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@H]3C=C[C@H](C3)[C@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104125536 569841694 /nfs/dbraw/zinc/84/16/94/569841694.db2.gz QZLDWOSYVWZDCX-NYSUNNPDSA-N 0 0 490.643 4.633 40 30 JJEBRN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000104142394 569841975 /nfs/dbraw/zinc/84/19/75/569841975.db2.gz BXWHNGNOLWHTRN-SZXQPVLSSA-N 0 0 478.961 4.872 40 30 JJEBRN CC(C)(C)[N+]([O-])=C[C@]1([C@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O ZINC000104272969 569844295 /nfs/dbraw/zinc/84/42/95/569844295.db2.gz CUZYUYGTOWGSBY-HNRBIFIRSA-N 0 0 460.574 4.596 40 30 JJEBRN Cc1ccc2nc(NC(=O)C(=Cc3nc4ccc(Cl)cc4[nH]c3=O)NNC(C)(C)C)sc2c1 ZINC000104297692 569844948 /nfs/dbraw/zinc/84/49/48/569844948.db2.gz RWRBAWAXICDQAB-RDRPBHBLSA-N 0 0 482.997 4.832 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000106723694 569855092 /nfs/dbraw/zinc/85/50/92/569855092.db2.gz OQBOLMHJRQEJKW-UNOMPAQXSA-N 0 0 473.348 4.987 40 30 JJEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000107786687 569857425 /nfs/dbraw/zinc/85/74/25/569857425.db2.gz GKCRQPZRAGILGF-MXAYSNPKSA-N 0 0 469.881 4.825 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000107985316 569858138 /nfs/dbraw/zinc/85/81/38/569858138.db2.gz OJOPAWCHPXFEMC-QGZVFWFLSA-N 0 0 481.597 4.948 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 ZINC000107992387 569858240 /nfs/dbraw/zinc/85/82/40/569858240.db2.gz DRCSPZWQRQCUPT-UHFFFAOYSA-N 0 0 459.984 4.793 40 30 JJEBRN CCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc32)c(I)c1 ZINC000107998920 569858247 /nfs/dbraw/zinc/85/82/47/569858247.db2.gz CTYBFGQXEMMWRJ-ZMOGYAJESA-N 0 0 489.382 4.841 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000108083384 569858502 /nfs/dbraw/zinc/85/85/02/569858502.db2.gz FWNPFMGUHLMMGW-OALUTQOASA-N 0 0 458.628 4.537 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cc2ccccc2o1 ZINC000108285864 569859396 /nfs/dbraw/zinc/85/93/96/569859396.db2.gz ARMIOKBFIAMJJQ-UHFFFAOYSA-N 0 0 462.531 4.785 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)NC1=S ZINC000111507774 569860968 /nfs/dbraw/zinc/86/09/68/569860968.db2.gz IFLUDRQGJPDTAF-UDWIEESQSA-N 0 0 492.984 4.894 40 30 JJEBRN CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918516 569863395 /nfs/dbraw/zinc/86/33/95/569863395.db2.gz PXRDIEDWVBDAAX-LLPCUEEJSA-N 0 0 455.639 4.709 40 30 JJEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccncc1 ZINC000118918664 569863427 /nfs/dbraw/zinc/86/34/27/569863427.db2.gz JGJQZNDVUNQLFZ-NETBGATESA-N 0 0 478.633 4.922 40 30 JJEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000137580658 569865055 /nfs/dbraw/zinc/86/50/55/569865055.db2.gz GZDYJSCEGYKXBI-OCCRYCDCSA-N 0 0 479.495 4.660 40 30 JJEBRN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138156828 569865752 /nfs/dbraw/zinc/86/57/52/569865752.db2.gz GXOUPBMTKCCJCA-RBBKRZOGSA-N 0 0 464.525 4.578 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170412031 569872748 /nfs/dbraw/zinc/87/27/48/569872748.db2.gz DLYHXVJPARIONR-QFIPXVFZSA-N 0 0 473.953 4.751 40 30 JJEBRN C=CCOC(=O)c1cc(I)c(OCc2ccccc2F)c(OCC)c1 ZINC000216834566 569879645 /nfs/dbraw/zinc/87/96/45/569879645.db2.gz RFXXDPIJIWQNCT-UHFFFAOYSA-N 0 0 456.251 4.751 40 30 JJEBRN O=[N+]([O-])c1ccc(Oc2c(Br)cc(/C=N/O)cc2Br)c([N+](=O)[O-])c1 ZINC000220038401 569883586 /nfs/dbraw/zinc/88/35/86/569883586.db2.gz YCGREBOHPCVCBU-OMCISZLKSA-N 0 0 461.022 4.628 40 30 JJEBRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222688637 569888628 /nfs/dbraw/zinc/88/86/28/569888628.db2.gz NWIGHHLTWVZTAP-UHFFFAOYSA-N 0 0 475.570 4.677 40 30 JJEBRN C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1 ZINC000222858771 569892867 /nfs/dbraw/zinc/89/28/67/569892867.db2.gz CKHLQGBPEFPJLF-HXUWFJFHSA-N 0 0 473.598 4.853 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)s1 ZINC000223240187 569904540 /nfs/dbraw/zinc/90/45/40/569904540.db2.gz ZPTZCKKMYNJEIE-UHFFFAOYSA-N 0 0 466.997 4.523 40 30 JJEBRN C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000223667778 569919485 /nfs/dbraw/zinc/91/94/85/569919485.db2.gz KHIKBHFFESQIAV-PGMHBOJBSA-N 0 0 464.543 4.740 40 30 JJEBRN O=C1C(=NNc2ccc(Br)cc2)c2cc(C(F)(F)F)ccc2N1C1CSC1 ZINC000223743551 569921871 /nfs/dbraw/zinc/92/18/71/569921871.db2.gz ULTDAISOMKJPBW-JLPGSUDCSA-N 0 0 456.287 4.746 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O ZINC000224572668 569949037 /nfs/dbraw/zinc/94/90/37/569949037.db2.gz DXVPTDYWQSKAQQ-UHFFFAOYSA-N 0 0 488.609 4.594 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O ZINC000224571597 569949048 /nfs/dbraw/zinc/94/90/48/569949048.db2.gz LMRSIIDFOPPSEX-UHFFFAOYSA-N 0 0 495.000 4.630 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1 ZINC000224783661 569957447 /nfs/dbraw/zinc/95/74/47/569957447.db2.gz GVBGSJMRJCGBBV-UHFFFAOYSA-N 0 0 474.633 4.795 40 30 JJEBRN COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000408594164 569965414 /nfs/dbraw/zinc/96/54/14/569965414.db2.gz GLQJMAKZMGIHJN-MZJWZYIUSA-N 0 0 494.345 4.898 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000408596996 569967172 /nfs/dbraw/zinc/96/71/72/569967172.db2.gz XNVAVQULSPYAPO-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000408615022 569974356 /nfs/dbraw/zinc/97/43/56/569974356.db2.gz KXVIFPUHTXZRDC-UHFFFAOYSA-N 0 0 456.951 4.982 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408616236 569975378 /nfs/dbraw/zinc/97/53/78/569975378.db2.gz FFVQYODHKWVLEV-UHFFFAOYSA-N 0 0 484.549 4.623 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408626082 569980515 /nfs/dbraw/zinc/98/05/15/569980515.db2.gz LLQFCTRJAVGZBH-UHFFFAOYSA-N 0 0 480.586 4.793 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000408628290 569981413 /nfs/dbraw/zinc/98/14/13/569981413.db2.gz WAURBGKJFVIXAP-UHFFFAOYSA-N 0 0 450.560 4.648 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)o2)c(C#N)c1C ZINC000408638284 569987766 /nfs/dbraw/zinc/98/77/66/569987766.db2.gz QTTJZHOTSIZZGY-UHFFFAOYSA-N 0 0 492.966 4.548 40 30 JJEBRN CCOc1cc(C=NNc2nc3ccccc3n2CC)cc(I)c1OC ZINC000408692223 570015313 /nfs/dbraw/zinc/01/53/13/570015313.db2.gz HPXPDLRFSHOFDZ-CIAFOILYSA-N 0 0 464.307 4.514 40 30 JJEBRN CCOc1c(I)cc(C=NNc2nc3ccccc3n2CC)cc1OC ZINC000408692916 570015653 /nfs/dbraw/zinc/01/56/53/570015653.db2.gz YIMTWDGUPTWDNX-CIAFOILYSA-N 0 0 464.307 4.514 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1Cl ZINC000408702479 570022543 /nfs/dbraw/zinc/02/25/43/570022543.db2.gz FIFWPJDIIRRXAR-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 ZINC000408702572 570022638 /nfs/dbraw/zinc/02/26/38/570022638.db2.gz KKGYAHGVJUSLJU-QFIPXVFZSA-N 0 0 473.953 4.751 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1 ZINC000408702631 570022685 /nfs/dbraw/zinc/02/26/85/570022685.db2.gz MBMXVSMCOYWKCZ-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN CCc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408703004 570023044 /nfs/dbraw/zinc/02/30/44/570023044.db2.gz ZRVIZNBGNGVPJA-QFIPXVFZSA-N 0 0 452.507 4.551 40 30 JJEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S1 ZINC000408721575 570026973 /nfs/dbraw/zinc/02/69/73/570026973.db2.gz URRCRXDGLQHULM-NDENLUEZSA-N 0 0 451.460 4.764 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N(c2ccccc2)C1=S ZINC000408730629 570029048 /nfs/dbraw/zinc/02/90/48/570029048.db2.gz SLRMCBSRMASXPQ-HMMYKYKNSA-N 0 0 459.483 4.585 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc(Br)c1O ZINC000408743753 570032953 /nfs/dbraw/zinc/03/29/53/570032953.db2.gz XXFXPPRTVFNZIM-AUWJEWJLSA-N 0 0 484.169 4.817 40 30 JJEBRN Cc1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2I)cc1 ZINC000408748619 570033316 /nfs/dbraw/zinc/03/33/16/570033316.db2.gz BCYPUHPRGBKODE-KSEXSDGBSA-N 0 0 488.285 4.928 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccccc3F)c(I)c2)nc1 ZINC000408749108 570033483 /nfs/dbraw/zinc/03/34/83/570033483.db2.gz DNLRTKDAUFSJKX-RMORIDSASA-N 0 0 492.248 4.759 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(I)c3)S2)cc1 ZINC000408753294 570034852 /nfs/dbraw/zinc/03/48/52/570034852.db2.gz LRGPNWBDXFVZIG-BOPFTXTBSA-N 0 0 464.328 4.754 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1O ZINC000408754476 570035209 /nfs/dbraw/zinc/03/52/09/570035209.db2.gz VFOIYQSKCNGBEE-MKMNVTDBSA-N 0 0 484.715 4.617 40 30 JJEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000408756012 570035628 /nfs/dbraw/zinc/03/56/28/570035628.db2.gz XDRGQAIXVWJQQW-KBKYJPHKSA-N 0 0 477.468 4.981 40 30 JJEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C)c(Cl)c1 ZINC000226074266 570036028 /nfs/dbraw/zinc/03/60/28/570036028.db2.gz NEILMEPDHSGRMH-UHFFFAOYSA-N 0 0 498.004 4.866 40 30 JJEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c([N+](=O)[O-])c3)S2)cc1 ZINC000408758371 570036228 /nfs/dbraw/zinc/03/62/28/570036228.db2.gz JFWMGBXNZSDOTL-YBEGLDIGSA-N 0 0 462.325 4.820 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)c1OC(C)=O ZINC000408759389 570036441 /nfs/dbraw/zinc/03/64/41/570036441.db2.gz DFEPAMLPLCNQCF-WQRHYEAKSA-N 0 0 491.363 4.673 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)=O ZINC000408762042 570037023 /nfs/dbraw/zinc/03/70/23/570037023.db2.gz CFROEOUEYCHHBQ-WQRHYEAKSA-N 0 0 475.364 4.973 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408763335 570037309 /nfs/dbraw/zinc/03/73/09/570037309.db2.gz SDEJKMJLAWSPCI-UYRXBGFRSA-N 0 0 471.376 4.924 40 30 JJEBRN CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Br)cc1 ZINC000226329270 570037492 /nfs/dbraw/zinc/03/74/92/570037492.db2.gz WFDUYOVVKFRFRX-DJKKODMXSA-N 0 0 476.108 4.840 40 30 JJEBRN CCOc1cc(C#N)cc(I)c1OCc1cccc(Br)c1 ZINC000226325968 570037516 /nfs/dbraw/zinc/03/75/16/570037516.db2.gz RBHMBUWHLHQDGF-UHFFFAOYSA-N 0 0 458.093 4.903 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 ZINC000408766909 570038068 /nfs/dbraw/zinc/03/80/68/570038068.db2.gz WUAHUHYRUXTQQV-ZVHZXABRSA-N 0 0 489.391 4.658 40 30 JJEBRN CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N ZINC000408768502 570038401 /nfs/dbraw/zinc/03/84/01/570038401.db2.gz XKGBEHOCSJTUQP-QUYTYNJFSA-N 0 0 488.407 4.912 40 30 JJEBRN C=CCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000408782338 570042112 /nfs/dbraw/zinc/04/21/12/570042112.db2.gz HDKXQNLVGAJGEW-UHFFFAOYSA-N 0 0 454.979 4.960 40 30 JJEBRN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Br ZINC000408791880 570044093 /nfs/dbraw/zinc/04/40/93/570044093.db2.gz DQSOKKWHBNFAIK-HXUWFJFHSA-N 0 0 466.331 4.755 40 30 JJEBRN CCOC(=O)c1ccc(-c2ccc([C@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)o2)cc1 ZINC000408794943 570044328 /nfs/dbraw/zinc/04/43/28/570044328.db2.gz JSBBSZAIOKODBY-HSZRJFAPSA-N 0 0 469.493 4.865 40 30 JJEBRN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1OCC ZINC000408795850 570044463 /nfs/dbraw/zinc/04/44/63/570044463.db2.gz MUYPLOHZJZNPJC-FQEVSTJZSA-N 0 0 453.922 4.879 40 30 JJEBRN C=CCn1c(C)c([C@H]([C@H]2C(=O)CC(C)(C)C[C@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 ZINC000408809818 570048797 /nfs/dbraw/zinc/04/87/97/570048797.db2.gz JNBZVPSFXFTQOV-BDBVDJRXSA-N 0 0 465.634 4.952 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000408810175 570048901 /nfs/dbraw/zinc/04/89/01/570048901.db2.gz KASJOSHNWJQFAV-ZDLGFXPLSA-N 0 0 473.348 4.965 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OCC ZINC000408813955 570049859 /nfs/dbraw/zinc/04/98/59/570049859.db2.gz GFMWENCTNOFZDF-QNGOZBTKSA-N 0 0 467.543 4.997 40 30 JJEBRN COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000408814100 570049880 /nfs/dbraw/zinc/04/98/80/570049880.db2.gz PZMPSMBNIWKTOI-MFOYZWKCSA-N 0 0 459.321 4.574 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408820362 570051716 /nfs/dbraw/zinc/05/17/16/570051716.db2.gz XEKMZACLVPZNPT-MOSHPQCFSA-N 0 0 454.504 4.967 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408820752 570051811 /nfs/dbraw/zinc/05/18/11/570051811.db2.gz YKTVKZHZDHZGLR-MOSHPQCFSA-N 0 0 454.504 4.967 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OC ZINC000408844773 570054363 /nfs/dbraw/zinc/05/43/63/570054363.db2.gz UVNARBKXPAGYDO-IBGZPJMESA-N 0 0 454.320 4.589 40 30 JJEBRN CC/N=C1\S/C(=C\c2cc(OCC)c(O)c(Br)c2Br)C(=O)N1CC ZINC000408850338 570055382 /nfs/dbraw/zinc/05/53/82/570055382.db2.gz LQVXNCWLMFVXLN-OLXGEXDQSA-N 0 0 478.206 4.628 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O ZINC000408866634 570058322 /nfs/dbraw/zinc/05/83/22/570058322.db2.gz HKEBJEYSDLFZBB-ZDLGFXPLSA-N 0 0 492.475 4.823 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)ccc2OC)NC1=O ZINC000408868684 570058938 /nfs/dbraw/zinc/05/89/38/570058938.db2.gz ATOBWBSLTABHMA-UNOMPAQXSA-N 0 0 457.349 4.670 40 30 JJEBRN C#CCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408869050 570058981 /nfs/dbraw/zinc/05/89/81/570058981.db2.gz RBPYPEFSPOBUAH-UHFFFAOYSA-N 0 0 486.911 4.944 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000408892395 570066056 /nfs/dbraw/zinc/06/60/56/570066056.db2.gz AYRRNHXZAHMPJR-BKUYFWCQSA-N 0 0 495.538 4.563 40 30 JJEBRN COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OC)c2)C2=C1CCCC2=O ZINC000408893746 570066572 /nfs/dbraw/zinc/06/65/72/570066572.db2.gz CUSIZLFRBMVXBH-UHFFFAOYSA-N 0 0 490.394 4.526 40 30 JJEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCc1ccc(Br)cc1 ZINC000408895625 570067072 /nfs/dbraw/zinc/06/70/72/570067072.db2.gz NSNDZRLMUCKAEE-FOKLQQMPSA-N 0 0 457.284 4.786 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408897766 570067535 /nfs/dbraw/zinc/06/75/35/570067535.db2.gz ODSUJRMMTFQLCW-UHFFFAOYSA-N 0 0 474.513 4.883 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(OC)cc1 ZINC000408898451 570067786 /nfs/dbraw/zinc/06/77/86/570067786.db2.gz LLBWNLNZRNEOEB-ZVHZXABRSA-N 0 0 480.433 4.576 40 30 JJEBRN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408899984 570068105 /nfs/dbraw/zinc/06/81/05/570068105.db2.gz WRZCZLWNSVNKFW-UHFFFAOYSA-N 0 0 483.992 4.811 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408899933 570068125 /nfs/dbraw/zinc/06/81/25/570068125.db2.gz WOORONLPZMRARE-UHFFFAOYSA-N 0 0 474.513 4.883 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)NC1=S ZINC000408903590 570069975 /nfs/dbraw/zinc/06/99/75/570069975.db2.gz TXTHTISTQOHKMS-MHWRWJLKSA-N 0 0 491.396 4.784 40 30 JJEBRN CCOc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1I ZINC000408905104 570070441 /nfs/dbraw/zinc/07/04/41/570070441.db2.gz SZTAVWDAJYCZNS-BOPFTXTBSA-N 0 0 480.327 4.590 40 30 JJEBRN C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OC ZINC000408905891 570070670 /nfs/dbraw/zinc/07/06/70/570070670.db2.gz GCZZEOFHYGJVMM-LPCFMYKTSA-N 0 0 452.532 4.671 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408906450 570070901 /nfs/dbraw/zinc/07/09/01/570070901.db2.gz JLPDVWYHCHJGGG-SLHJDRLVSA-N 0 0 494.354 4.938 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC#N ZINC000408906640 570070959 /nfs/dbraw/zinc/07/09/59/570070959.db2.gz CQMNDBCMAHSALD-NVEQVSHNSA-N 0 0 472.364 4.902 40 30 JJEBRN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 ZINC000408909876 570072186 /nfs/dbraw/zinc/07/21/86/570072186.db2.gz IRUUCVXEDYEUND-ABOZXGANSA-N 0 0 457.555 4.916 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)ccc1OCC(N)=O ZINC000408912886 570073672 /nfs/dbraw/zinc/07/36/72/570073672.db2.gz ONCSESVXEHHZMR-VUEPFFIJSA-N 0 0 467.591 4.660 40 30 JJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408914944 570074944 /nfs/dbraw/zinc/07/49/44/570074944.db2.gz ZWCXZKPINMTWAV-CFRMEGHHSA-N 0 0 454.870 4.720 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000408916291 570075456 /nfs/dbraw/zinc/07/54/56/570075456.db2.gz BDDXFCSCCINKQR-SRZZPIQSSA-N 0 0 497.370 4.968 40 30 JJEBRN C/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C(=O)N1C ZINC000408929246 570079309 /nfs/dbraw/zinc/07/93/09/570079309.db2.gz IPRMRDCHHJPNHV-HZMZRVLWSA-N 0 0 478.355 4.711 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Br ZINC000408929734 570079453 /nfs/dbraw/zinc/07/94/53/570079453.db2.gz NGBJZCRLKRRAFZ-POHHJLCXSA-N 0 0 488.407 4.528 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1O ZINC000408931810 570080295 /nfs/dbraw/zinc/08/02/95/570080295.db2.gz QOLJKAZUWHSIEI-MOSHPQCFSA-N 0 0 452.532 4.503 40 30 JJEBRN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c(OC)c1 ZINC000408935744 570081310 /nfs/dbraw/zinc/08/13/10/570081310.db2.gz NMNIKCHFBAMTQA-JTUXUYRKSA-N 0 0 469.607 4.800 40 30 JJEBRN Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408950244 570083949 /nfs/dbraw/zinc/08/39/49/570083949.db2.gz GRSZIGAEXKSMSC-SFHVURJKSA-N 0 0 478.364 4.532 40 30 JJEBRN COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(I)o2)c1 ZINC000408950525 570084162 /nfs/dbraw/zinc/08/41/62/570084162.db2.gz GADNLIHTPXRVOU-UBKPWBPPSA-N 0 0 468.472 4.837 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c(O)cc3Br)S2)cc1 ZINC000408953901 570084569 /nfs/dbraw/zinc/08/45/69/570084569.db2.gz QNFIZSCCPUMRKI-VCHYOVAHSA-N 0 0 463.353 4.844 40 30 JJEBRN CN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccccc1 ZINC000408955072 570084690 /nfs/dbraw/zinc/08/46/90/570084690.db2.gz VWCWIKPDSDYXCY-GPHIBNKYSA-N 0 0 489.132 4.881 40 30 JJEBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c1 ZINC000408966318 570087499 /nfs/dbraw/zinc/08/74/99/570087499.db2.gz ZPKVJWXEABMYFO-HYARGMPZSA-N 0 0 461.543 4.781 40 30 JJEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O ZINC000408976010 570089791 /nfs/dbraw/zinc/08/97/91/570089791.db2.gz OMMSUHRZFKVQFT-CVKSISIWSA-N 0 0 460.490 4.535 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)cc1 ZINC000408990649 570093929 /nfs/dbraw/zinc/09/39/29/570093929.db2.gz XWJFVALBYVGBRK-MOSHPQCFSA-N 0 0 454.320 4.891 40 30 JJEBRN Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)S1 ZINC000408994584 570095110 /nfs/dbraw/zinc/09/51/10/570095110.db2.gz ZTSSUFNRGDENHF-AQTBWJFISA-N 0 0 460.544 4.607 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O ZINC000409000870 570096329 /nfs/dbraw/zinc/09/63/29/570096329.db2.gz NMDMYRORNPRYNU-UQQQWYQISA-N 0 0 488.584 4.700 40 30 JJEBRN N#Cc1c2c(sc1NC(=O)CSc1nc(C34CC5CC(CC(C5)C3)C4)n[nH]1)CCCC2 ZINC000253566771 570103839 /nfs/dbraw/zinc/10/38/39/570103839.db2.gz JJIQYCYORNAKKY-UHFFFAOYSA-N 0 0 453.637 4.815 40 30 JJEBRN COc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1Cl ZINC000253578970 570103972 /nfs/dbraw/zinc/10/39/72/570103972.db2.gz ZAAUKQVLWSVCNG-FBCYGCLPSA-N 0 0 452.075 4.994 40 30 JJEBRN FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@H]1CCCO1 ZINC000255961462 570106564 /nfs/dbraw/zinc/10/65/64/570106564.db2.gz CZKNMVUFTWNBGV-AFDLLTCMSA-N 0 0 487.528 4.551 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000409035949 570106566 /nfs/dbraw/zinc/10/65/66/570106566.db2.gz USTKOLHZPATTGV-GEVRCRHISA-N 0 0 468.123 4.636 40 30 JJEBRN COc1cc(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC(C)C ZINC000409042976 570108002 /nfs/dbraw/zinc/10/80/02/570108002.db2.gz MBKVZZLKAVXRMA-TXNBCWFRSA-N 0 0 455.168 4.959 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O ZINC000409046089 570108713 /nfs/dbraw/zinc/10/87/13/570108713.db2.gz IQQKQTFQOUEBEY-VXLYETTFSA-N 0 0 476.323 4.845 40 30 JJEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1Br ZINC000409047370 570109066 /nfs/dbraw/zinc/10/90/66/570109066.db2.gz UENNGQWCCJIOKX-YRNVUSSQSA-N 0 0 485.206 4.963 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O ZINC000409048208 570109191 /nfs/dbraw/zinc/10/91/91/570109191.db2.gz RJCGOJBBTBLJRT-XDHOZWIPSA-N 0 0 489.334 4.848 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O ZINC000409052251 570110319 /nfs/dbraw/zinc/11/03/19/570110319.db2.gz GVRWADYOQKOLNA-PDGQHHTCSA-N 0 0 487.961 4.614 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O ZINC000409052533 570110460 /nfs/dbraw/zinc/11/04/60/570110460.db2.gz IJTRJELXEGXYJQ-IUXPMGMMSA-N 0 0 492.336 4.584 40 30 JJEBRN N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O ZINC000409053191 570110655 /nfs/dbraw/zinc/11/06/55/570110655.db2.gz MNYWNJQAMSWIPD-PDGQHHTCSA-N 0 0 477.311 4.606 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O ZINC000409053970 570110896 /nfs/dbraw/zinc/11/08/96/570110896.db2.gz FENCOTAEPCYIRJ-LDADJPATSA-N 0 0 475.307 4.540 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000409057538 570112410 /nfs/dbraw/zinc/11/24/10/570112410.db2.gz PTPFHKRILNEYOV-XDHOZWIPSA-N 0 0 488.924 4.565 40 30 JJEBRN O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1 ZINC000409070153 570118004 /nfs/dbraw/zinc/11/80/04/570118004.db2.gz KUKREBHMWXBBBN-FYJGNVAPSA-N 0 0 461.293 4.876 40 30 JJEBRN O=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000409077771 570120587 /nfs/dbraw/zinc/12/05/87/570120587.db2.gz GSIAWBOXZYEAKM-UHFFFAOYSA-N 0 0 475.457 4.996 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000409081735 570121795 /nfs/dbraw/zinc/12/17/95/570121795.db2.gz KYAKRRPTXDUUEC-STZFKDTASA-N 0 0 460.555 4.647 40 30 JJEBRN COc1cc(OC)c(OC)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000409090416 570124592 /nfs/dbraw/zinc/12/45/92/570124592.db2.gz PKCAXQXFNREENB-ZMFRSBBQSA-N 0 0 454.548 4.926 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409092298 570125257 /nfs/dbraw/zinc/12/52/57/570125257.db2.gz VHTUHYXNVKTTGP-STZFKDTASA-N 0 0 481.570 4.540 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S1 ZINC000409092586 570125317 /nfs/dbraw/zinc/12/53/17/570125317.db2.gz VOLCGEVLDCFIRJ-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN FC(F)(F)c1ccc(N=NCc2cccn2-c2ccc(I)cc2)nc1 ZINC000409094678 570126143 /nfs/dbraw/zinc/12/61/43/570126143.db2.gz FZYGMNAJJHIDOK-FOKLQQMPSA-N 0 0 456.209 4.942 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccc(OC)cc1 ZINC000409094614 570126151 /nfs/dbraw/zinc/12/61/51/570126151.db2.gz DVLMFSDHMAQERH-GCNWNYGFSA-N 0 0 497.617 4.563 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O ZINC000409095680 570126508 /nfs/dbraw/zinc/12/65/08/570126508.db2.gz IBNZVJPWWYMUHC-CPNJWEJPSA-N 0 0 472.950 4.979 40 30 JJEBRN O=[N+]([O-])c1ccc(COc2ccc(Br)cc2CN=Nc2ncccc2[N+](=O)[O-])cc1 ZINC000409100593 570128324 /nfs/dbraw/zinc/12/83/24/570128324.db2.gz VELFHVOBJXHYQO-SSDVNMTOSA-N 0 0 472.255 4.686 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OC ZINC000409105134 570129943 /nfs/dbraw/zinc/12/99/43/570129943.db2.gz GPEFNYNFGQQRLD-ODCIPOBUSA-N 0 0 495.195 4.681 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000409108008 570130975 /nfs/dbraw/zinc/13/09/75/570130975.db2.gz UFLCUFLQEGDZJI-SRZZPIQSSA-N 0 0 459.889 4.897 40 30 JJEBRN CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000409107946 570130996 /nfs/dbraw/zinc/13/09/96/570130996.db2.gz YRJDPRXHPLRGQQ-SSDVNMTOSA-N 0 0 459.527 4.549 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2/c3ccccc3N(CC)C2=O)cc1OC ZINC000409111755 570132452 /nfs/dbraw/zinc/13/24/52/570132452.db2.gz COUCFPHPYPUGLO-WJDWOHSUSA-N 0 0 461.299 4.772 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccco2)ccc1OC(=O)c1ccccc1 ZINC000409123174 570136651 /nfs/dbraw/zinc/13/66/51/570136651.db2.gz FQIFFAORKJCEGC-UHFFFAOYSA-N 0 0 465.465 4.767 40 30 JJEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC ZINC000409128908 570139270 /nfs/dbraw/zinc/13/92/70/570139270.db2.gz JIATXGDUAYHYBG-YBEGLDIGSA-N 0 0 495.782 4.910 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O ZINC000409131853 570140474 /nfs/dbraw/zinc/14/04/74/570140474.db2.gz PESKULKSBXUJNZ-ODLFYWEKSA-N 0 0 488.407 4.639 40 30 JJEBRN CCOc1cc(Br)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409136573 570142647 /nfs/dbraw/zinc/14/26/47/570142647.db2.gz XMORFIWNIPMCAB-MFOYZWKCSA-N 0 0 495.782 4.910 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409139748 570144006 /nfs/dbraw/zinc/14/40/06/570144006.db2.gz DTCPYEHNWQPESP-KRWDZBQOSA-N 0 0 480.767 4.934 40 30 JJEBRN CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000409140143 570144193 /nfs/dbraw/zinc/14/41/93/570144193.db2.gz DYIMJAQEYQFXIN-AEAPMRGSSA-N 0 0 482.496 4.929 40 30 JJEBRN CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000409141953 570145017 /nfs/dbraw/zinc/14/50/17/570145017.db2.gz JVGUQYKVUBJNKC-UHFFFAOYSA-N 0 0 456.458 4.530 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000409142060 570145156 /nfs/dbraw/zinc/14/51/56/570145156.db2.gz ATZYDXRYBOWNNP-XUKXGFMLSA-N 0 0 458.967 4.563 40 30 JJEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1O ZINC000409144066 570146021 /nfs/dbraw/zinc/14/60/21/570146021.db2.gz NWXORBQGXHMXNQ-PXNMLYILSA-N 0 0 481.755 4.607 40 30 JJEBRN O=C(Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000409144788 570146383 /nfs/dbraw/zinc/14/63/83/570146383.db2.gz GRDBAUCKLFALKZ-UHFFFAOYSA-N 0 0 480.436 4.666 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC ZINC000409146733 570147285 /nfs/dbraw/zinc/14/72/85/570147285.db2.gz SXQLEJRSPZFOIC-SFHVURJKSA-N 0 0 450.343 4.821 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC ZINC000409151389 570149245 /nfs/dbraw/zinc/14/92/45/570149245.db2.gz BAJRHAUPGGPVOV-PXLXIMEGSA-N 0 0 482.558 4.724 40 30 JJEBRN C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)cc1OC ZINC000409153702 570149865 /nfs/dbraw/zinc/14/98/65/570149865.db2.gz IPEAALYSAKPFGM-VXLYETTFSA-N 0 0 483.343 4.578 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409153844 570150017 /nfs/dbraw/zinc/15/00/17/570150017.db2.gz IUDLCEDREISEND-BVGVAWRYSA-N 0 0 463.603 4.906 40 30 JJEBRN CCOc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O ZINC000409166306 570153391 /nfs/dbraw/zinc/15/33/91/570153391.db2.gz DFMGXRIZVNIZME-CAOOACKPSA-N 0 0 459.321 4.662 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC ZINC000409168502 570154040 /nfs/dbraw/zinc/15/40/40/570154040.db2.gz LREPLLRGKVLTGQ-KGENOOAVSA-N 0 0 452.532 4.634 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC ZINC000409214558 570171722 /nfs/dbraw/zinc/17/17/22/570171722.db2.gz WBNXMZAMVAJLDR-DLIIZKKJSA-N 0 0 469.003 4.770 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC ZINC000409221937 570174708 /nfs/dbraw/zinc/17/47/08/570174708.db2.gz VWUSNJJXSOIAPS-XDHOZWIPSA-N 0 0 471.351 4.814 40 30 JJEBRN N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O ZINC000409232142 570178140 /nfs/dbraw/zinc/17/81/40/570178140.db2.gz HCWKQZJFKWQSJF-LPYMAVHISA-N 0 0 488.341 4.993 40 30 JJEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 ZINC000409237389 570180376 /nfs/dbraw/zinc/18/03/76/570180376.db2.gz WJSHSQWBVPPVAJ-ZVHZXABRSA-N 0 0 499.548 4.821 40 30 JJEBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000409237488 570180398 /nfs/dbraw/zinc/18/03/98/570180398.db2.gz UVSKJNXCRVGNIC-ZVHZXABRSA-N 0 0 499.548 4.821 40 30 JJEBRN CC(C)[C@@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035368 570182647 /nfs/dbraw/zinc/18/26/47/570182647.db2.gz REAQNNNWHZAPLR-HXUWFJFHSA-N 0 0 475.446 5.225 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl ZINC000409250287 570185694 /nfs/dbraw/zinc/18/56/94/570185694.db2.gz WVAYAEFGOBLYLT-WOJGMQOQSA-N 0 0 491.352 4.689 40 30 JJEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O ZINC000409250984 570185818 /nfs/dbraw/zinc/18/58/18/570185818.db2.gz ZFLNXPRRNGHPBE-GCNWNYGFSA-N 0 0 475.570 4.929 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(I)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000409251922 570186031 /nfs/dbraw/zinc/18/60/31/570186031.db2.gz RDINIWYMDKLFND-HWWZFDGNSA-N 0 0 464.328 4.924 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3OCC)n2CC)c(C#N)c1C ZINC000408526799 570186256 /nfs/dbraw/zinc/18/62/56/570186256.db2.gz GHKDHNRMRBLQKS-UHFFFAOYSA-N 0 0 499.618 4.513 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)S2)cc1 ZINC000408529143 570187164 /nfs/dbraw/zinc/18/71/64/570187164.db2.gz GGEDZEDOYFVGMH-JCMHNJIXSA-N 0 0 464.568 4.963 40 30 JJEBRN Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1 ZINC000409268506 570188888 /nfs/dbraw/zinc/18/88/88/570188888.db2.gz UTVXBXHMYWZEGD-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 ZINC000409273136 570189581 /nfs/dbraw/zinc/18/95/81/570189581.db2.gz VSQQKDXAPJMUFE-UHFFFAOYSA-N 0 0 486.568 4.756 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)c(OC)c3)cc21 ZINC000409274247 570189702 /nfs/dbraw/zinc/18/97/02/570189702.db2.gz CHKNAKRFLBMMHW-UHFFFAOYSA-N 0 0 480.480 4.611 40 30 JJEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(F)cc1 ZINC000409276605 570189881 /nfs/dbraw/zinc/18/98/81/570189881.db2.gz TZDKGMXOUSGMDE-UHFFFAOYSA-N 0 0 453.315 4.896 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C ZINC000409276793 570190050 /nfs/dbraw/zinc/19/00/50/570190050.db2.gz WMVAVTWPTVJYEM-UHFFFAOYSA-N 0 0 453.384 4.902 40 30 JJEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1OCC ZINC000409277510 570190151 /nfs/dbraw/zinc/19/01/51/570190151.db2.gz CBUGYRJDSPYRGB-UHFFFAOYSA-N 0 0 482.378 4.749 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cccc1OC ZINC000408535859 570190219 /nfs/dbraw/zinc/19/02/19/570190219.db2.gz XOBFBSVPQPWZMT-JAIQZWGSSA-N 0 0 484.643 4.709 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Br)cc1 ZINC000409278555 570190365 /nfs/dbraw/zinc/19/03/65/570190365.db2.gz DQWWVVZZKYCSEN-UHFFFAOYSA-N 0 0 486.167 4.903 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC ZINC000409280096 570190918 /nfs/dbraw/zinc/19/09/18/570190918.db2.gz APKHYKPBLUEWRJ-UHFFFAOYSA-N 0 0 483.446 4.990 40 30 JJEBRN COc1cc(C#N)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000408538289 570191006 /nfs/dbraw/zinc/19/10/06/570191006.db2.gz KKMFSQXSZJDASD-UHFFFAOYSA-N 0 0 464.137 4.891 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409280674 570191038 /nfs/dbraw/zinc/19/10/38/570191038.db2.gz JPRBBOKMTCLDAT-UHFFFAOYSA-N 0 0 473.758 4.894 40 30 JJEBRN N#CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1[N+](=O)[O-] ZINC000409283319 570191778 /nfs/dbraw/zinc/19/17/78/570191778.db2.gz PEQHIXWVEAEKOE-UHFFFAOYSA-N 0 0 465.897 4.790 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC ZINC000409283694 570191939 /nfs/dbraw/zinc/19/19/39/570191939.db2.gz SMEKPTSCLCSTAA-UHFFFAOYSA-N 0 0 495.171 4.519 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OC)cc21 ZINC000409284767 570192151 /nfs/dbraw/zinc/19/21/51/570192151.db2.gz UYEMYMHCBVCSON-UHFFFAOYSA-N 0 0 468.513 4.775 40 30 JJEBRN CCOC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c1 ZINC000409284552 570192168 /nfs/dbraw/zinc/19/21/68/570192168.db2.gz TZFWVWPXHHQNME-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1OC ZINC000409285076 570192265 /nfs/dbraw/zinc/19/22/65/570192265.db2.gz WGWKAYIZFSMONT-UHFFFAOYSA-N 0 0 453.420 4.982 40 30 JJEBRN C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)nnc1-c1ccccc1O ZINC000408544176 570192439 /nfs/dbraw/zinc/19/24/39/570192439.db2.gz SMPBJQASGGMANL-WIYYLYMNSA-N 0 0 474.611 4.931 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C ZINC000409288276 570193134 /nfs/dbraw/zinc/19/31/34/570193134.db2.gz FQDUCCYELDDAED-UHFFFAOYSA-N 0 0 453.384 4.821 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC#N)cc21 ZINC000409288996 570193359 /nfs/dbraw/zinc/19/33/59/570193359.db2.gz DJNABUXWCFZNBZ-UHFFFAOYSA-N 0 0 450.454 4.603 40 30 JJEBRN NC(=O)COc1ccc2ccccc2c1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409289271 570193402 /nfs/dbraw/zinc/19/34/02/570193402.db2.gz FNQBYKPGFZPDTO-UHFFFAOYSA-N 0 0 488.503 4.709 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)cc1 ZINC000409289715 570193653 /nfs/dbraw/zinc/19/36/53/570193653.db2.gz HTFHBHMPHTWNAO-KRWDZBQOSA-N 0 0 497.507 4.641 40 30 JJEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409290107 570193727 /nfs/dbraw/zinc/19/37/27/570193727.db2.gz QUNZZDVPXWUMED-UHFFFAOYSA-N 0 0 460.335 4.629 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c([N+](=O)[O-])c1 ZINC000409293001 570194421 /nfs/dbraw/zinc/19/44/21/570194421.db2.gz WEXKHYBUQVUOEH-UHFFFAOYSA-N 0 0 473.327 4.683 40 30 JJEBRN COc1cc(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1O ZINC000409293132 570194530 /nfs/dbraw/zinc/19/45/30/570194530.db2.gz JDSVUIXSLWPKTF-UHFFFAOYSA-N 0 0 464.747 4.706 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OC(C)=O)cc21 ZINC000409293850 570194710 /nfs/dbraw/zinc/19/47/10/570194710.db2.gz MAPYCYBUSHUZIN-UHFFFAOYSA-N 0 0 498.451 4.534 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 ZINC000409296182 570195326 /nfs/dbraw/zinc/19/53/26/570195326.db2.gz HJBRRXSWNQCRCV-UHFFFAOYSA-N 0 0 479.172 4.807 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 ZINC000408552360 570195543 /nfs/dbraw/zinc/19/55/43/570195543.db2.gz RZWFGMBUUNBOLD-FZECDQFNSA-N 0 0 464.328 4.542 40 30 JJEBRN CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409296956 570195721 /nfs/dbraw/zinc/19/57/21/570195721.db2.gz VCMQKHKNQVRKKQ-CQSZACIVSA-N 0 0 457.372 4.593 40 30 JJEBRN C#CCOc1c(CC=C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409298689 570196052 /nfs/dbraw/zinc/19/60/52/570196052.db2.gz XDPDINIOYAACDO-UHFFFAOYSA-N 0 0 494.389 4.914 40 30 JJEBRN CC(=O)Oc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 ZINC000409298792 570196165 /nfs/dbraw/zinc/19/61/65/570196165.db2.gz PGRDSIMNFBIWSK-UHFFFAOYSA-N 0 0 493.361 4.682 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409298873 570196180 /nfs/dbraw/zinc/19/61/80/570196180.db2.gz PTOIKQNCLKZMIN-IBGZPJMESA-N 0 0 490.604 4.723 40 30 JJEBRN CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409299801 570196379 /nfs/dbraw/zinc/19/63/79/570196379.db2.gz SAGNKJNIYRDGIS-UHFFFAOYSA-N 0 0 465.145 4.511 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cccc1OC ZINC000409300590 570196617 /nfs/dbraw/zinc/19/66/17/570196617.db2.gz XEFXEVMCQXMVDG-UHFFFAOYSA-N 0 0 477.442 4.985 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000409301877 570196904 /nfs/dbraw/zinc/19/69/04/570196904.db2.gz BODJCRUUFWUXGP-UHFFFAOYSA-N 0 0 480.322 4.864 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 ZINC000409301775 570196922 /nfs/dbraw/zinc/19/69/22/570196922.db2.gz GFSQTKUZLQKDAJ-UHFFFAOYSA-N 0 0 462.351 4.780 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 ZINC000409302157 570197020 /nfs/dbraw/zinc/19/70/20/570197020.db2.gz HSXBJGMITNCZLA-UHFFFAOYSA-N 0 0 462.731 4.721 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC(C)C)c2ccccc12 ZINC000409303261 570197358 /nfs/dbraw/zinc/19/73/58/570197358.db2.gz HTQGARQVDRYAPS-UHFFFAOYSA-N 0 0 495.377 4.510 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(Br)c1 ZINC000409305648 570197892 /nfs/dbraw/zinc/19/78/92/570197892.db2.gz NHSXCTDOQSZLRB-UHFFFAOYSA-N 0 0 486.167 4.903 40 30 JJEBRN COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000409309220 570198818 /nfs/dbraw/zinc/19/88/18/570198818.db2.gz DBIVYTYERHZTNJ-DEDYPNTBSA-N 0 0 469.496 4.701 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 ZINC000409309306 570198834 /nfs/dbraw/zinc/19/88/34/570198834.db2.gz FHZLYLPAIDNDOA-UHFFFAOYSA-N 0 0 465.351 4.999 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OCC)c1 ZINC000409310169 570198895 /nfs/dbraw/zinc/19/88/95/570198895.db2.gz RMWDFYGBHWBHHF-UHFFFAOYSA-N 0 0 483.366 4.685 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O ZINC000409313335 570199611 /nfs/dbraw/zinc/19/96/11/570199611.db2.gz ODCZJGMXZDDUSY-UHFFFAOYSA-N 0 0 462.731 4.572 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC ZINC000409313993 570199754 /nfs/dbraw/zinc/19/97/54/570199754.db2.gz RHUQCFAOPUYCAV-CYBMUJFWSA-N 0 0 474.355 4.581 40 30 JJEBRN N#CCOc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1 ZINC000409314458 570199884 /nfs/dbraw/zinc/19/98/84/570199884.db2.gz GGUMDKOWXGZNLG-UHFFFAOYSA-N 0 0 465.351 4.991 40 30 JJEBRN C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O ZINC000409315389 570200065 /nfs/dbraw/zinc/20/00/65/570200065.db2.gz VGYPGVAUNLTZHP-UHFFFAOYSA-N 0 0 485.338 4.857 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O ZINC000409318313 570200627 /nfs/dbraw/zinc/20/06/27/570200627.db2.gz UTHTUEUEJVHVIH-UHFFFAOYSA-N 0 0 479.172 4.852 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C ZINC000409319743 570200850 /nfs/dbraw/zinc/20/08/50/570200850.db2.gz LFCRBPUTVUUEHQ-UHFFFAOYSA-N 0 0 471.399 4.847 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 ZINC000409322558 570201465 /nfs/dbraw/zinc/20/14/65/570201465.db2.gz LXBPEZMLWXVAHT-UHFFFAOYSA-N 0 0 476.758 4.963 40 30 JJEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409324127 570201673 /nfs/dbraw/zinc/20/16/73/570201673.db2.gz SHHOFWDSHHTGKR-UHFFFAOYSA-N 0 0 455.312 4.997 40 30 JJEBRN CCOc1cc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc(I)c1O ZINC000408562826 570201996 /nfs/dbraw/zinc/20/19/96/570201996.db2.gz DRCQVQAUIXRHNT-FAIWILQLSA-N 0 0 468.209 4.906 40 30 JJEBRN C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O ZINC000409325528 570202011 /nfs/dbraw/zinc/20/20/11/570202011.db2.gz ZRMHDPBGKMFMSR-UHFFFAOYSA-N 0 0 498.377 4.656 40 30 JJEBRN O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408564305 570202451 /nfs/dbraw/zinc/20/24/51/570202451.db2.gz YLKKCBBNHIGZHE-DOTOQJQBSA-N 0 0 498.782 4.532 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409327836 570202679 /nfs/dbraw/zinc/20/26/79/570202679.db2.gz WYKVLMYQQQFTEL-UHFFFAOYSA-N 0 0 470.367 4.957 40 30 JJEBRN C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC ZINC000408566179 570203583 /nfs/dbraw/zinc/20/35/83/570203583.db2.gz DYDRWKNFONAGHC-OAQYLSRUSA-N 0 0 486.981 4.977 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000409330239 570203834 /nfs/dbraw/zinc/20/38/34/570203834.db2.gz KHJRTAWNYDZITJ-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC ZINC000408570648 570204591 /nfs/dbraw/zinc/20/45/91/570204591.db2.gz LSTOILZGCJGWEB-JOCHJYFZSA-N 0 0 470.551 4.658 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl ZINC000408573551 570205243 /nfs/dbraw/zinc/20/52/43/570205243.db2.gz TVCAMIHALFXTSV-NRFANRHFSA-N 0 0 472.954 4.750 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(OC)c2)SC1=S ZINC000408573710 570205250 /nfs/dbraw/zinc/20/52/50/570205250.db2.gz KBDDXDLCMVTMGW-ODLFYWEKSA-N 0 0 474.991 4.753 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)SC1=S ZINC000408575295 570205624 /nfs/dbraw/zinc/20/56/24/570205624.db2.gz NQUHVVKUSFGDQF-PDGQHHTCSA-N 0 0 489.416 4.854 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)sc2C1 ZINC000408580172 570206571 /nfs/dbraw/zinc/20/65/71/570206571.db2.gz AXBOBNPAXQKYMI-ZDUSSCGKSA-N 0 0 452.609 4.682 40 30 JJEBRN COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000408590295 570209029 /nfs/dbraw/zinc/20/90/29/570209029.db2.gz OPBZOZDMCYJFBZ-HMCYSDTQSA-N 0 0 472.928 4.583 40 30 JJEBRN N=C(NN=Cc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000003188610 194236673 /nfs/dbraw/zinc/23/66/73/194236673.db2.gz IXYLFIDTLRGKTC-MJGXDETHSA-N 0 0 455.754 4.570 40 30 JJEBRN C=CCn1c2nnc(S[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)n2c2ccccc2c1=O ZINC000003292063 194267836 /nfs/dbraw/zinc/26/78/36/194267836.db2.gz ZMMPDHVRSQLFJM-GFCCVEGCSA-N 0 0 474.373 4.656 40 30 JJEBRN CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004761188 194395824 /nfs/dbraw/zinc/39/58/24/194395824.db2.gz XRDBPSYUBHRSQJ-LAMXGVLKSA-N 0 0 494.632 4.632 40 30 JJEBRN CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004766275 194397306 /nfs/dbraw/zinc/39/73/06/194397306.db2.gz VVGKVIVMULHCIP-JIQZGXBJSA-N 0 0 483.605 4.820 40 30 JJEBRN CCOc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004767560 194398162 /nfs/dbraw/zinc/39/81/62/194398162.db2.gz SOENZDAZVKEGQM-LAMXGVLKSA-N 0 0 495.616 4.964 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 ZINC000004786541 194398676 /nfs/dbraw/zinc/39/86/76/194398676.db2.gz ZKHGGSHMHVVSED-YCASGBEESA-N 0 0 469.553 4.705 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 ZINC000004786784 194398893 /nfs/dbraw/zinc/39/88/93/194398893.db2.gz RFZBILBBJYWSJO-OHOZJJFFSA-N 0 0 481.589 4.574 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000008834138 194488385 /nfs/dbraw/zinc/48/83/85/194488385.db2.gz ZVRAAIIAWQSOES-SGXAETBLSA-N 0 0 463.584 4.644 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000012601061 195046521 /nfs/dbraw/zinc/04/65/21/195046521.db2.gz YZHXUBDEMKIVMI-KOEQRZSOSA-N 0 0 482.562 4.650 40 30 JJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(F)c(Cl)c1 ZINC000012601907 195047121 /nfs/dbraw/zinc/04/71/21/195047121.db2.gz FQGWWVWDAINVRW-FOFUNRBPSA-N 0 0 479.961 4.867 40 30 JJEBRN Cc1ccc(-n2ncc3c2ncnc3SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1C ZINC000012643257 195072361 /nfs/dbraw/zinc/07/23/61/195072361.db2.gz GRTFJJYEBHSRHD-UHFFFAOYSA-N 0 0 474.615 4.975 40 30 JJEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2 ZINC000012654707 195077574 /nfs/dbraw/zinc/07/75/74/195077574.db2.gz MSCZVSCMNACEAG-YDZHTSKRSA-N 0 0 488.909 4.614 40 30 JJEBRN COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658652 195078847 /nfs/dbraw/zinc/07/88/47/195078847.db2.gz RQSJGCMQZQAWHV-KKQVYOSTSA-N 0 0 498.664 4.691 40 30 JJEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O ZINC000058882348 195386055 /nfs/dbraw/zinc/38/60/55/195386055.db2.gz SMNCQQNXWIUFSF-JLPGSUDCSA-N 0 0 486.499 4.720 40 30 JJEBRN C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058884170 195386232 /nfs/dbraw/zinc/38/62/32/195386232.db2.gz DIHFWLACCYXGFI-QCCZVWFUSA-N 0 0 470.529 4.927 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000059139884 195392940 /nfs/dbraw/zinc/39/29/40/195392940.db2.gz DKHQGYWFRMIPGF-UHFFFAOYSA-N 0 0 456.567 4.746 40 30 JJEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000059303398 195397290 /nfs/dbraw/zinc/39/72/90/195397290.db2.gz QSAHQBSYCXJEJS-LGJNPRDNSA-N 0 0 465.648 4.762 40 30 JJEBRN CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000059365308 195398033 /nfs/dbraw/zinc/39/80/33/195398033.db2.gz HQHQCEKUGWOYPS-DZWGLGNASA-N 0 0 495.705 4.528 40 30 JJEBRN CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000059365314 195398085 /nfs/dbraw/zinc/39/80/85/195398085.db2.gz HQHQCEKUGWOYPS-RFRHCEIRSA-N 0 0 495.705 4.528 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)S/C1=N/c1ccc(F)cc1 ZINC000409232834 195510891 /nfs/dbraw/zinc/51/08/91/195510891.db2.gz BTVXJJPXTAPKLP-FJQPQQQZSA-N 0 0 451.317 4.926 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000096398885 533415835 /nfs/dbraw/zinc/41/58/35/533415835.db2.gz FSCGXWGDGIAPAA-OYKKKHCWSA-N 0 0 476.461 4.833 40 30 JJEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1Cl ZINC000102657879 130233556 /nfs/dbraw/zinc/23/35/56/130233556.db2.gz JFKPLEYTMBLVML-CLCOLTQESA-N 0 0 473.701 4.987 40 30 JJEBRN C[C@@H]1[C@@H](C)CCC[C@@H]1N1C(=O)[C@](NC(=O)c2ccco2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000102739135 130284038 /nfs/dbraw/zinc/28/40/38/130284038.db2.gz GUUJHPDRNDMCKM-OCGLXOCMSA-N 0 0 466.500 4.621 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000015012804 518264106 /nfs/dbraw/zinc/26/41/06/518264106.db2.gz KPSYNLUPERFXNQ-WOJGMQOQSA-N 0 0 476.323 4.845 40 30 JJEBRN C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009059259 518450571 /nfs/dbraw/zinc/45/05/71/518450571.db2.gz PYKSIGZYLTVHDH-RWLVMAKWSA-N 0 0 469.781 4.987 40 30 JJEBRN C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccc(CC)cc1 ZINC000035682623 518870857 /nfs/dbraw/zinc/87/08/57/518870857.db2.gz QQXGXGJSTLWNMB-UHFFFAOYSA-N 0 0 457.397 4.956 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1Br ZINC000016267755 519001430 /nfs/dbraw/zinc/00/14/30/519001430.db2.gz APZSQOLMIPZOQH-AUEPDCJTSA-N 0 0 494.187 4.944 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000010692028 519038149 /nfs/dbraw/zinc/03/81/49/519038149.db2.gz UVMMHVYIMBWQMU-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(Br)cc1 ZINC000021927484 519207678 /nfs/dbraw/zinc/20/76/78/519207678.db2.gz DODFKRKPTNZKBD-UHFFFAOYSA-N 0 0 457.397 4.611 40 30 JJEBRN CCCCCOc1ccc(/N=C2\c3ccccc3N(CN3CCC(C(=O)OCC)CC3)C2=O)cc1 ZINC000016638568 520250262 /nfs/dbraw/zinc/25/02/62/520250262.db2.gz VZKJQYXFNRUPHC-PBBVDAKRSA-N 0 0 477.605 4.956 40 30 JJEBRN CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C/c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000036612561 520889531 /nfs/dbraw/zinc/88/95/31/520889531.db2.gz AHOMKECMWCZDAS-MFKUBSTISA-N 0 0 464.525 4.999 40 30 JJEBRN CCCCOc1ccccc1[C@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000012319961 520918000 /nfs/dbraw/zinc/91/80/00/520918000.db2.gz VVGKVIVMULHCIP-WDKOGISPSA-N 0 0 483.605 4.820 40 30 JJEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000003851643 521174855 /nfs/dbraw/zinc/17/48/55/521174855.db2.gz FSOIGOFRHFTVQX-XUZZJYLKSA-N 0 0 460.515 4.798 40 30 JJEBRN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc3ccccc23)cc1 ZINC000006089585 521523260 /nfs/dbraw/zinc/52/32/60/521523260.db2.gz CABYIDFLABOZPQ-AFUMVMLFSA-N 0 0 453.462 4.532 40 30 JJEBRN COc1cc(Br)c(Br)c(/C=N/c2ccc([N+](=O)[O-])cc2OC)c1O ZINC000016195914 522021316 /nfs/dbraw/zinc/02/13/16/522021316.db2.gz MNLMXQHXDYNGIA-CNHKJKLMSA-N 0 0 460.078 4.593 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020562000 522235548 /nfs/dbraw/zinc/23/55/48/522235548.db2.gz ZZTRMSHAVDWZQF-AROABOAQSA-N 0 0 480.388 4.948 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000035913035 522238756 /nfs/dbraw/zinc/23/87/56/522238756.db2.gz ZZTRMSHAVDWZQF-FTHXJHGYSA-N 0 0 480.388 4.948 40 30 JJEBRN COc1ccc(/C=N/c2ccc(Br)cc2[C@H]([NH2+]CC(=O)[O-])c2ccccc2)cc1 ZINC000016215973 523453475 /nfs/dbraw/zinc/45/34/75/523453475.db2.gz IKJXWIBROSBOOV-RWOVVYLESA-N 0 0 453.336 4.972 40 30 JJEBRN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)cn2)cc1 ZINC000049155191 523747728 /nfs/dbraw/zinc/74/77/28/523747728.db2.gz QVGSGWSBDIOLFP-QHCPKHFHSA-N 0 0 480.528 4.601 40 30 biogenic,in-vitro JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 ZINC000001129783 523943301 /nfs/dbraw/zinc/94/33/01/523943301.db2.gz QXIRLBSFTVBOHY-DKIOLRDMSA-N 0 0 471.351 4.689 40 30 JJEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020562002 524007735 /nfs/dbraw/zinc/00/77/35/524007735.db2.gz ZZTRMSHAVDWZQF-IQINLRLBSA-N 0 0 480.388 4.948 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3c(F)cccc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000009335525 524692321 /nfs/dbraw/zinc/69/23/21/524692321.db2.gz LTKVMZAHSFLFIS-FSJBWODESA-N 0 0 478.889 4.643 40 30 JJEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC3=CC(C)CC(C)(C)C3)c([N+](=O)[O-])c2)cc1 ZINC000033040417 524692988 /nfs/dbraw/zinc/69/29/88/524692988.db2.gz HOCIOJOUYSNKHR-QJOMJCCJSA-N 0 0 458.540 4.938 40 30 JJEBRN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000013059419 524744609 /nfs/dbraw/zinc/74/46/09/524744609.db2.gz VIJXOBCPIKMBDY-HFJWLAOPSA-N 0 0 469.541 4.992 40 30 JJEBRN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000015105936 525273179 /nfs/dbraw/zinc/27/31/79/525273179.db2.gz UELGRYBRMVCZON-ZNZIZOMTSA-N 0 0 454.526 4.818 40 30 JJEBRN Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc12)OCCO3 ZINC000012470321 525648087 /nfs/dbraw/zinc/64/80/87/525648087.db2.gz CKUWVYLSOIOUAM-UHFFFAOYSA-N 0 0 491.598 4.505 40 30 JJEBRN Fc1cnc(N=NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)nc1N1CCOCC1 ZINC000016401320 526421341 /nfs/dbraw/zinc/42/13/41/526421341.db2.gz ZGIYSWYDGHUNNP-KKMKTNMSSA-N 0 0 476.339 4.784 40 30 JJEBRN O=C(Oc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccccc1 ZINC000033395440 526445053 /nfs/dbraw/zinc/44/50/53/526445053.db2.gz PWENEKREFAMXLY-RRAHZORUSA-N 0 0 485.592 4.517 40 30 JJEBRN N#CCSc1nc(SCC(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)s1 ZINC000012376515 526478665 /nfs/dbraw/zinc/47/86/65/526478665.db2.gz PBWGSFOCNRKGRM-UHFFFAOYSA-N 0 0 470.597 4.951 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(/C=C/c4ccc(Cl)cc4)ccc23)cc1 ZINC000005398368 526594164 /nfs/dbraw/zinc/59/41/64/526594164.db2.gz VDTHKNWKRZHCNO-XSFJZEEFSA-N 0 0 455.945 4.803 40 30 biogenic,in-vitro JJEBRN NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 ZINC000015277021 526891542 /nfs/dbraw/zinc/89/15/42/526891542.db2.gz GANBVVGVTIXEFG-BSAKSWINSA-N 0 0 465.481 4.638 40 30 JJEBRN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000011690445 527113177 /nfs/dbraw/zinc/11/31/77/527113177.db2.gz WIYJYLSEIMXMDN-DZRHBTRISA-N 0 0 475.486 4.584 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC ZINC000000870772 553808971 /nfs/dbraw/zinc/80/89/71/553808971.db2.gz VXVWJSQVMDSRPG-AFMDSPMNSA-N 0 0 477.557 4.723 40 30 JJEBRN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1O ZINC000000880504 553817493 /nfs/dbraw/zinc/81/74/93/553817493.db2.gz SKFMLWSUZXLZNV-WSDLNYQXSA-N 0 0 484.188 4.903 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1OC ZINC000001104766 553908458 /nfs/dbraw/zinc/90/84/58/553908458.db2.gz ADGFCHSXNVTBPE-QFIPXVFZSA-N 0 0 467.518 4.725 40 30 JJEBRN O=C(/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 ZINC000005732770 554493245 /nfs/dbraw/zinc/49/32/45/554493245.db2.gz IVWIVEDYHIYVKO-OVCLIPMQSA-N 0 0 460.961 4.964 40 30 JJEBRN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000006281071 554525058 /nfs/dbraw/zinc/52/50/58/554525058.db2.gz VIJXOBCPIKMBDY-DWXRJYCRSA-N 0 0 469.541 4.992 40 30 JJEBRN Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 ZINC000008741717 554644406 /nfs/dbraw/zinc/64/44/06/554644406.db2.gz DWFDEZFISNNQOH-WXFUMESZSA-N 0 0 469.566 4.858 40 30 JJEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCOC(C)C)c(=O)c1ccccc14 ZINC000008792568 554686215 /nfs/dbraw/zinc/68/62/15/554686215.db2.gz DPKVSQLDLCAWRL-UHFFFAOYSA-N 0 0 483.568 4.631 40 30 biogenic JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(=O)NC1CC1)c(=O)c1ccccc14 ZINC000008792543 554686262 /nfs/dbraw/zinc/68/62/62/554686262.db2.gz DGEPIHBRJXLDMR-INIZCTEOSA-N 0 0 451.526 4.756 40 30 biogenic JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccccc3Cl)c2C)cc1[N+](=O)[O-] ZINC000008811735 554692757 /nfs/dbraw/zinc/69/27/57/554692757.db2.gz PJKNEWKULOUSAW-VULFUBBASA-N 0 0 454.914 4.956 40 30 JJEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000008974545 554846076 /nfs/dbraw/zinc/84/60/76/554846076.db2.gz PJPFYYLRXGXFRX-MGDCHWCSSA-N 0 0 479.492 4.528 40 30 JJEBRN CCCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)NC1=S ZINC000009296149 555072701 /nfs/dbraw/zinc/07/27/01/555072701.db2.gz YSJZSBRBBGEBNL-ODLFYWEKSA-N 0 0 455.967 4.657 40 30 JJEBRN Cc1ccc(C)c(-n2c3nnc(S[C@@H](C)C(=O)Nc4ccccc4C#N)n3c3ccccc3c2=O)c1 ZINC000009558750 555351719 /nfs/dbraw/zinc/35/17/19/555351719.db2.gz RNUKWKDJTMDIII-SFHVURJKSA-N 0 0 494.580 4.641 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013842026 555631482 /nfs/dbraw/zinc/63/14/82/555631482.db2.gz AWCCFSSCTLCBDR-UHFFFAOYSA-N 0 0 494.360 4.989 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000013845658 555633988 /nfs/dbraw/zinc/63/39/88/555633988.db2.gz SGZIJQOHFMIZLZ-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN CCOc1cc(C=NNc2ccc(Br)cc2)c(Br)cc1OCC#N ZINC000013915282 555646963 /nfs/dbraw/zinc/64/69/63/555646963.db2.gz XCEFAYKHBQLNLF-SRZZPIQSSA-N 0 0 453.134 4.959 40 30 JJEBRN C=CCOc1ccc(Br)c([C@@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)c1 ZINC000013915720 555647292 /nfs/dbraw/zinc/64/72/92/555647292.db2.gz YXMVFVQKOIQNNX-FQEVSTJZSA-N 0 0 473.392 4.507 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Br)cc1 ZINC000014081388 555681511 /nfs/dbraw/zinc/68/15/11/555681511.db2.gz KTTIOZQHISSLHM-UHFFFAOYSA-N 0 0 459.369 4.633 40 30 JJEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000014087912 555684688 /nfs/dbraw/zinc/68/46/88/555684688.db2.gz BVVDMMWYQBRYTF-UHFFFAOYSA-N 0 0 465.604 4.586 40 30 JJEBRN COc1ccc(CN/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1OC ZINC000020195932 555695574 /nfs/dbraw/zinc/69/55/74/555695574.db2.gz AGFFDNKPINHLKD-FSJBWODESA-N 0 0 460.284 4.758 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000014126838 555697285 /nfs/dbraw/zinc/69/72/85/555697285.db2.gz NYFQXVXGKCAADJ-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1cccc(Cl)c1 ZINC000010434236 555709189 /nfs/dbraw/zinc/70/91/89/555709189.db2.gz DQIISIJWERZUCF-UHFFFAOYSA-N 0 0 453.951 4.625 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020234105 555725621 /nfs/dbraw/zinc/72/56/21/555725621.db2.gz BAFUERGXDPJHGM-UHFFFAOYSA-N 0 0 473.476 4.605 40 30 JJEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)cc2C)cc1 ZINC000020236330 555729718 /nfs/dbraw/zinc/72/97/18/555729718.db2.gz RQJHCIYZZLYBMX-UHFFFAOYSA-N 0 0 467.978 4.857 40 30 JJEBRN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000014361343 555799651 /nfs/dbraw/zinc/79/96/51/555799651.db2.gz APGBNLLXGBZKSB-KKMKTNMSSA-N 0 0 479.480 4.940 40 30 JJEBRN COc1ccc2[nH]cc(CCNC(=NC(=S)Nc3ccc(C)cc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014729821 555838910 /nfs/dbraw/zinc/83/89/10/555838910.db2.gz LIXZKLQWOOJAMU-UHFFFAOYSA-N 0 0 487.633 4.889 40 30 JJEBRN C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000022110815 555878009 /nfs/dbraw/zinc/87/80/09/555878009.db2.gz BLJVBQYDYGOTEZ-UHFFFAOYSA-N 0 0 478.778 4.865 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000022706361 555943429 /nfs/dbraw/zinc/94/34/29/555943429.db2.gz VNAZJTJGDYOIIF-YCRPNKLZSA-N 0 0 470.451 4.730 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NC(C)c3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)c(C)c1 ZINC000012532529 556003367 /nfs/dbraw/zinc/00/33/67/556003367.db2.gz BJNRCPJNBXFWPJ-LFVJCYFKSA-N 0 0 482.518 4.577 40 30 JJEBRN O=C(/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1F ZINC000012546764 556023126 /nfs/dbraw/zinc/02/31/26/556023126.db2.gz FXVUCXRTSPPAHL-XLVZBRSZSA-N 0 0 495.551 4.747 40 30 JJEBRN O=c1c2c3c(sc2ncn1/N=C1/C=C(c2ccccc2)[C@](O)(c2ccccc2)C1)CCCC3 ZINC000012558451 556047824 /nfs/dbraw/zinc/04/78/24/556047824.db2.gz UVYUUYQUOJVPKP-RGUQBTLKSA-N 0 0 453.567 4.916 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2OC)cc1OC ZINC000015920253 556067293 /nfs/dbraw/zinc/06/72/93/556067293.db2.gz ILGZKJIMQTYROJ-QHCPKHFHSA-N 0 0 479.554 4.595 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(F)cc3)c2c1 ZINC000015920334 556068119 /nfs/dbraw/zinc/06/81/19/556068119.db2.gz RTJIBKOWSBXGLM-HSZRJFAPSA-N 0 0 460.461 4.730 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccs3)c2c1 ZINC000015920383 556068365 /nfs/dbraw/zinc/06/83/65/556068365.db2.gz TWXHYJNBBJYQAI-VWLOTQADSA-N 0 0 472.566 4.988 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccco2)cc1 ZINC000015920460 556069160 /nfs/dbraw/zinc/06/91/60/556069160.db2.gz RCOKIRXIWRYUJK-VWLOTQADSA-N 0 0 486.524 4.989 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000026456453 556254091 /nfs/dbraw/zinc/25/40/91/556254091.db2.gz WFBYLUMOBYDRDV-AVRWGWEMSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000018010019 556276211 /nfs/dbraw/zinc/27/62/11/556276211.db2.gz CSCOFSRZKKLHKJ-RUZDIDTESA-N 0 0 473.525 4.533 40 30 JJEBRN COc1ccccc1NC(=S)N=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 ZINC000018043415 556279432 /nfs/dbraw/zinc/27/94/32/556279432.db2.gz GMBWWMRXJMLJTK-UHFFFAOYSA-N 0 0 491.596 4.720 40 30 JJEBRN N=C(NN=Cc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000018190885 556300757 /nfs/dbraw/zinc/30/07/57/556300757.db2.gz IXYLFIDTLRGKTC-RRDOOKONSA-N 0 0 455.754 4.570 40 30 JJEBRN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000027641760 556301372 /nfs/dbraw/zinc/30/13/72/556301372.db2.gz KSDDYCRRTVADFZ-OHDKTVHDSA-N 0 0 498.538 4.636 40 30 in-vitro JJEBRN Cc1cc(C)cc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000027842869 556309108 /nfs/dbraw/zinc/30/91/08/556309108.db2.gz SELIIEMHOZNCSB-IBGZPJMESA-N 0 0 492.391 4.840 40 30 JJEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 ZINC000030880425 556386399 /nfs/dbraw/zinc/38/63/99/556386399.db2.gz XPQBLQBVRRSPQC-GNKBHMEESA-N 0 0 461.581 4.988 40 30 biogenic,in-vitro JJEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504376 556438609 /nfs/dbraw/zinc/43/86/09/556438609.db2.gz JLWOOTJTYMZFCE-XUDGMRMMSA-N 0 0 492.622 4.631 40 30 JJEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032634393 556455628 /nfs/dbraw/zinc/45/56/28/556455628.db2.gz XFAUWRPWFKJLQR-WRBPGETISA-N 0 0 492.622 4.713 40 30 JJEBRN CCCCCCCCNC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 ZINC000008440587 569590055 /nfs/dbraw/zinc/59/00/55/569590055.db2.gz SXPWDRWOCRTUDU-CHSSDKTLSA-N 0 0 465.631 4.708 40 30 JJEBRN CCCCCCCCNC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000008440591 569590090 /nfs/dbraw/zinc/59/00/90/569590090.db2.gz SXPWDRWOCRTUDU-NBTNLBJRSA-N 0 0 465.631 4.708 40 30 JJEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)cc1OC ZINC000059566406 569606962 /nfs/dbraw/zinc/60/69/62/569606962.db2.gz LJQQETKFWYSRQT-UNOMPAQXSA-N 0 0 484.346 4.900 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccco1 ZINC000033438421 569626348 /nfs/dbraw/zinc/62/63/48/569626348.db2.gz HUJVTYNZPVOZOU-UHFFFAOYSA-N 0 0 453.749 4.871 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000033607637 569628618 /nfs/dbraw/zinc/62/86/18/569628618.db2.gz XDTBZEZBDQYZQR-UHFFFAOYSA-N 0 0 473.942 4.644 40 30 JJEBRN COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)OCC(=O)c3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000034719881 569652324 /nfs/dbraw/zinc/65/23/24/569652324.db2.gz KMQNQHYMDPCWTC-UHFFFAOYSA-N 0 0 499.563 4.535 40 30 JJEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000034771481 569659053 /nfs/dbraw/zinc/65/90/53/569659053.db2.gz OXTYDFNWEPMQSO-YSMPRRRNSA-N 0 0 463.490 4.870 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034868972 569668122 /nfs/dbraw/zinc/66/81/22/569668122.db2.gz GWHLHPUAHWPLBV-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000035079451 569674351 /nfs/dbraw/zinc/67/43/51/569674351.db2.gz SNEVOFGNOZESQW-QGZVFWFLSA-N 0 0 481.597 4.696 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(O)cc2)cc1OC ZINC000035147251 569675958 /nfs/dbraw/zinc/67/59/58/569675958.db2.gz MJFSKFAULFZXSU-OAJCAZATSA-N 0 0 485.536 4.630 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)cc2)cc1 ZINC000035147524 569676100 /nfs/dbraw/zinc/67/61/00/569676100.db2.gz GMHKOTRDFONOCS-RUZDIDTESA-N 0 0 468.509 4.703 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000035147517 569676164 /nfs/dbraw/zinc/67/61/64/569676164.db2.gz DMNYOWARJSNKMW-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2OC)cc1OC ZINC000035163906 569676246 /nfs/dbraw/zinc/67/62/46/569676246.db2.gz MHELPJWAMJKYBP-VWLOTQADSA-N 0 0 491.515 4.673 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164883 569676864 /nfs/dbraw/zinc/67/68/64/569676864.db2.gz QGSUVDLLQFXYDH-RUZDIDTESA-N 0 0 497.507 4.906 40 30 JJEBRN CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3[nH]cnc32)c([N+](=O)[O-])c1 ZINC000066124398 569677027 /nfs/dbraw/zinc/67/70/27/569677027.db2.gz JWTQVITYOODVFM-UHFFFAOYSA-N 0 0 474.499 4.838 40 30 JJEBRN COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5nc6ccccc6s5)c4ncn3n2)cc1 ZINC000095101279 569721875 /nfs/dbraw/zinc/72/18/75/569721875.db2.gz XDNUTYVXYHKGNI-PPDIBHTLSA-N 0 0 483.557 4.854 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000096624388 569742727 /nfs/dbraw/zinc/74/27/27/569742727.db2.gz PDRRHSQLXYHKDW-BBWXTVSKSA-N 0 0 488.407 4.926 40 30 JJEBRN CCN(CC)C(=O)CSc1nc2ccc(/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2s1 ZINC000100187353 569754973 /nfs/dbraw/zinc/75/49/73/569754973.db2.gz QREZFNQEULZHMB-YDZHTSKRSA-N 0 0 471.608 4.982 40 30 JJEBRN C/C(NCCc1ccccc1)=C1/C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000100243045 569756228 /nfs/dbraw/zinc/75/62/28/569756228.db2.gz JGYMWUOTABSYRX-QJRULXJOSA-N 0 0 463.581 4.969 40 30 JJEBRN COCCCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 ZINC000100326107 569757413 /nfs/dbraw/zinc/75/74/13/569757413.db2.gz FIRLYGZPJATCRK-UINIZAEWSA-N 0 0 481.618 4.945 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000100766292 569769299 /nfs/dbraw/zinc/76/92/99/569769299.db2.gz XZNBMIFJAYRVKG-VABKMULXSA-N 0 0 455.539 4.550 40 30 JJEBRN CCOc1cc(/C=C2\C(C)=NN(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)NC1CCCCC1 ZINC000036612607 569777790 /nfs/dbraw/zinc/77/77/90/569777790.db2.gz AGWOHLYSDJPOLS-BUVRLJJBSA-N 0 0 486.572 4.591 40 30 JJEBRN CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974486 569778391 /nfs/dbraw/zinc/77/83/91/569778391.db2.gz BXRSCOMXGGRUMS-JTVPHCLZSA-N 0 0 473.645 4.584 40 30 JJEBRN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N)c1ccccc1 ZINC000036627990 569778885 /nfs/dbraw/zinc/77/88/85/569778885.db2.gz JRONCDZFHHMDRE-ROUUACIJSA-N 0 0 450.564 4.807 40 30 JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 ZINC000036628613 569779190 /nfs/dbraw/zinc/77/91/90/569779190.db2.gz NIJLNSLBIXRVIZ-NTEUORMPSA-N 0 0 456.546 4.858 40 30 JJEBRN N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036629090 569779281 /nfs/dbraw/zinc/77/92/81/569779281.db2.gz FGZJNSDWQZXSGM-QPJJXVBHSA-N 0 0 498.326 4.894 40 30 JJEBRN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C(C)(C)C)cc4)nc3C#N)CC2)cc1 ZINC000036629201 569779368 /nfs/dbraw/zinc/77/93/68/569779368.db2.gz QFWFXYGXJLWFFJ-VGOFMYFVSA-N 0 0 470.573 4.985 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000037223931 569781632 /nfs/dbraw/zinc/78/16/32/569781632.db2.gz NDZHXORLOUSARU-ZTCOLXNVSA-N 0 0 477.532 4.540 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000101189789 569786564 /nfs/dbraw/zinc/78/65/64/569786564.db2.gz FSYSUOCHOOGCFF-UHFFFAOYSA-N 0 0 452.580 4.653 40 30 JJEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000101189655 569786599 /nfs/dbraw/zinc/78/65/99/569786599.db2.gz YWPXTNSBXVFEQR-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN Cc1sc2[nH]c(-c3sc(=NC(=Nc4ccccc4)c4ccccc4)n(C)c3N)nc(=O)c2c1C ZINC000101295113 569790145 /nfs/dbraw/zinc/79/01/45/569790145.db2.gz ISSQJODNBASCKL-SAZWMSFSSA-N 0 0 486.626 4.930 40 30 JJEBRN COc1ccc(/C=C/C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC ZINC000102947626 569829711 /nfs/dbraw/zinc/82/97/11/569829711.db2.gz NXZOIEWXLWQLJY-SWYCIVLMSA-N 0 0 478.346 4.711 40 30 JJEBRN O=C1/C(=N\NC(=S)Nc2ccccc2)c2cc(Br)ccc2N1Cc1ccccc1 ZINC000102975457 569830391 /nfs/dbraw/zinc/83/03/91/569830391.db2.gz XOILOBJJCUEPJP-QQTULTPQSA-N 0 0 465.376 4.687 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000040978239 569834803 /nfs/dbraw/zinc/83/48/03/569834803.db2.gz MJTHQQLWCNATAB-UHFFFAOYSA-N 0 0 452.580 4.653 40 30 JJEBRN CC(=O)C(CCC(C)=NNC(=S)NC1CCCCC1)=C(C)NNC(=S)NC1CCCCC1 ZINC000104064324 569840283 /nfs/dbraw/zinc/84/02/83/569840283.db2.gz UPVGCCKTZUBBGU-WARYKPSLSA-N 0 0 480.748 4.944 40 30 JJEBRN CC(C)(C)[N+]([O-])=C[C@@]1([C@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O ZINC000104272974 569844337 /nfs/dbraw/zinc/84/43/37/569844337.db2.gz CUZYUYGTOWGSBY-NSOVKSMOSA-N 0 0 460.574 4.596 40 30 JJEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC(F)F)cc1 ZINC000105757500 569853424 /nfs/dbraw/zinc/85/34/24/569853424.db2.gz FGUHTJNSHWTILW-SZTNPAGBSA-N 0 0 478.477 4.567 40 30 JJEBRN O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccc(F)cc1 ZINC000107539739 569856487 /nfs/dbraw/zinc/85/64/87/569856487.db2.gz DUKIUNSDYRDNQW-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000107833748 569857575 /nfs/dbraw/zinc/85/75/75/569857575.db2.gz QGGYXKOFBPOYFN-ZRDIBKRKSA-N 0 0 496.036 4.795 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1F ZINC000108064908 569858495 /nfs/dbraw/zinc/85/84/95/569858495.db2.gz LPEIBANCAQSODK-UHFFFAOYSA-N 0 0 456.543 4.620 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000108099366 569858601 /nfs/dbraw/zinc/85/86/01/569858601.db2.gz CPCNKVJRFZQHBJ-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OCC ZINC000108104983 569858658 /nfs/dbraw/zinc/85/86/58/569858658.db2.gz LRORVIRRMPMYHZ-UHFFFAOYSA-N 0 0 475.452 4.906 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118913556 569862920 /nfs/dbraw/zinc/86/29/20/569862920.db2.gz BYJDUENKXSXEDR-DLKUXOJWSA-N 0 0 456.652 4.953 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000118913554 569862926 /nfs/dbraw/zinc/86/29/26/569862926.db2.gz BYJDUENKXSXEDR-VHRZEVMUSA-N 0 0 456.652 4.953 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000170233603 569872728 /nfs/dbraw/zinc/87/27/28/569872728.db2.gz QCUQNCDEYXTGMQ-FQEVSTJZSA-N 0 0 458.352 4.843 40 30 JJEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000197908357 569873814 /nfs/dbraw/zinc/87/38/14/569873814.db2.gz YLQZGEXONNULGJ-KDSDTBODSA-N 0 0 482.630 4.945 40 30 JJEBRN Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000205707043 569874156 /nfs/dbraw/zinc/87/41/56/569874156.db2.gz PCJFQCDGYLUTBQ-FSJBWODESA-N 0 0 473.554 4.858 40 30 JJEBRN C#CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000216832651 569879652 /nfs/dbraw/zinc/87/96/52/569879652.db2.gz RJWWYQRBCWNTHF-UHFFFAOYSA-N 0 0 470.690 4.712 40 30 JJEBRN C=CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000216834081 569879675 /nfs/dbraw/zinc/87/96/75/569879675.db2.gz TUHIKNYLPGZMIS-UHFFFAOYSA-N 0 0 456.251 4.751 40 30 JJEBRN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217732590 569881216 /nfs/dbraw/zinc/88/12/16/569881216.db2.gz METOJSSWHIKPBD-QVQQHXNLSA-N 0 0 488.492 4.778 40 30 JJEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218237147 569883098 /nfs/dbraw/zinc/88/30/98/569883098.db2.gz VVVGAGBWHPFGKC-FHWLQOOXSA-N 0 0 454.773 4.589 40 30 JJEBRN Cc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)s1 ZINC000222391526 569884062 /nfs/dbraw/zinc/88/40/62/569884062.db2.gz ZDUZBXYOAWGGAR-OBWXTZQISA-N 0 0 453.560 4.733 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)s1 ZINC000222597123 569886586 /nfs/dbraw/zinc/88/65/86/569886586.db2.gz NZWWBXHBDBCUOJ-UHFFFAOYSA-N 0 0 488.660 4.652 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000223027028 569897163 /nfs/dbraw/zinc/89/71/63/569897163.db2.gz WUHAPYKPHCKARR-XMMPIXPASA-N 0 0 462.977 4.661 40 30 JJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223566951 569916416 /nfs/dbraw/zinc/91/64/16/569916416.db2.gz YGXPVQIYSDVTSO-AREMUKBSSA-N 0 0 462.977 4.963 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1 ZINC000224901256 569962446 /nfs/dbraw/zinc/96/24/46/569962446.db2.gz FSNZBZFGIZCPFE-UHFFFAOYSA-N 0 0 474.633 4.795 40 30 JJEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC(C)C ZINC000408595445 569966220 /nfs/dbraw/zinc/96/62/20/569966220.db2.gz WXLVVZUFJAPZPM-KEBDBYFISA-N 0 0 470.263 4.546 40 30 JJEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000408596829 569967039 /nfs/dbraw/zinc/96/70/39/569967039.db2.gz VGNOTFQQYXRSOQ-UHFFFAOYSA-N 0 0 488.569 4.714 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1O ZINC000408599863 569968217 /nfs/dbraw/zinc/96/82/17/569968217.db2.gz NAPGOMGTOBOVNX-UHFFFAOYSA-N 0 0 459.369 4.638 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(Br)ccc1O ZINC000408599965 569968337 /nfs/dbraw/zinc/96/83/37/569968337.db2.gz PSHYCIRLDGTVGF-UHFFFAOYSA-N 0 0 479.787 4.983 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1O ZINC000408600178 569968453 /nfs/dbraw/zinc/96/84/53/569968453.db2.gz WGYDIGJFOCRAFB-UHFFFAOYSA-N 0 0 479.787 4.983 40 30 JJEBRN CCCCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000408601445 569969067 /nfs/dbraw/zinc/96/90/67/569969067.db2.gz JWWLQRSVHQLXSM-DIBXZPPDSA-N 0 0 453.550 4.828 40 30 JJEBRN CC[C@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408603501 569970062 /nfs/dbraw/zinc/97/00/62/569970062.db2.gz RJFUTTDTFYEJHZ-WRGIWNTCSA-N 0 0 453.550 4.826 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000408614759 569974188 /nfs/dbraw/zinc/97/41/88/569974188.db2.gz HIVRFNOYIXDVCI-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408615510 569974809 /nfs/dbraw/zinc/97/48/09/569974809.db2.gz BEZZSNHGKOGKLR-UHFFFAOYSA-N 0 0 480.586 4.793 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000408616815 569975868 /nfs/dbraw/zinc/97/58/68/569975868.db2.gz CFXJPYHQTMQRDG-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408617155 569976042 /nfs/dbraw/zinc/97/60/42/569976042.db2.gz HYOBLQTYNDPVGI-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408618629 569976845 /nfs/dbraw/zinc/97/68/45/569976845.db2.gz KSGGVPIAUNYTSW-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408620080 569977580 /nfs/dbraw/zinc/97/75/80/569977580.db2.gz MUCPWWIMKGMSKG-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000408630399 569982190 /nfs/dbraw/zinc/98/21/90/569982190.db2.gz TYKNTCFXKNIIBX-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408630319 569982239 /nfs/dbraw/zinc/98/22/39/569982239.db2.gz RSQPFCZDWQDCOK-UHFFFAOYSA-N 0 0 454.523 4.533 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000225529501 570002917 /nfs/dbraw/zinc/00/29/17/570002917.db2.gz JOYPHLPSLURBFU-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(Br)c2)c1 ZINC000408702678 570022814 /nfs/dbraw/zinc/02/28/14/570022814.db2.gz OENCOLRMNLRLMI-OAQYLSRUSA-N 0 0 488.378 4.851 40 30 JJEBRN C[C@H]1Cc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000225850175 570024804 /nfs/dbraw/zinc/02/48/04/570024804.db2.gz CVJIIGQAHQGITI-SFHVURJKSA-N 0 0 457.555 4.634 40 30 JJEBRN COc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccc(Br)cn32)ccc1O ZINC000408720813 570026571 /nfs/dbraw/zinc/02/65/71/570026571.db2.gz DONZSXUNZRJENT-BHGWPJFGSA-N 0 0 468.307 4.943 40 30 JJEBRN COCc1cc(C)nc(N=NCc2cc(C)n(-c3ccc(I)cc3)c2C)c1C#N ZINC000408721919 570027196 /nfs/dbraw/zinc/02/71/96/570027196.db2.gz MYDQXKUNILPMNX-BRJLIKDPSA-N 0 0 499.356 4.866 40 30 JJEBRN COc1ccc(C(=O)O/N=C(/Cc2ccc([N+](=O)[O-])cc2)c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000408722408 570027267 /nfs/dbraw/zinc/02/72/67/570027267.db2.gz IGZRNGGLNJWKET-DAFNUICNSA-N 0 0 463.446 4.932 40 30 JJEBRN O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000408725199 570027868 /nfs/dbraw/zinc/02/78/68/570027868.db2.gz DKALGLWGEMTTAA-WPWMEQJKSA-N 0 0 492.499 4.817 40 30 JJEBRN Fc1cnc(N=NCc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc1N1CCOCC1 ZINC000408729531 570028740 /nfs/dbraw/zinc/02/87/40/570028740.db2.gz GMBUVAFWWLQQHA-UHFFFAOYSA-N 0 0 469.826 4.831 40 30 JJEBRN O=S(=O)(c1ccc(/N=C/c2ccc(Br)cc2)cc1)N1CCc2ccccc2C1 ZINC000408731191 570029157 /nfs/dbraw/zinc/02/91/57/570029157.db2.gz YJIAPFRJZZLMCN-BUVRLJJBSA-N 0 0 455.377 4.947 40 30 JJEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Br ZINC000408733010 570029639 /nfs/dbraw/zinc/02/96/39/570029639.db2.gz CURFOPDSZJHPLL-FGEXJBCWSA-N 0 0 472.338 4.507 40 30 JJEBRN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Br ZINC000408733013 570029686 /nfs/dbraw/zinc/02/96/86/570029686.db2.gz CURFOPDSZJHPLL-VUUXHMSQSA-N 0 0 472.338 4.507 40 30 JJEBRN CN(c1ccc(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225985997 570031037 /nfs/dbraw/zinc/03/10/37/570031037.db2.gz IMFXIRQLQMTKPO-UHFFFAOYSA-N 0 0 479.989 4.901 40 30 JJEBRN N#Cc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000226016038 570033017 /nfs/dbraw/zinc/03/30/17/570033017.db2.gz DOXYJYRVEPUHHY-UHFFFAOYSA-N 0 0 474.369 4.695 40 30 JJEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(Br)cc1 ZINC000408748947 570033393 /nfs/dbraw/zinc/03/33/93/570033393.db2.gz JJTVFLWRHPMQPY-NTEUORMPSA-N 0 0 485.144 4.945 40 30 JJEBRN C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)c1C#N ZINC000408750158 570033838 /nfs/dbraw/zinc/03/38/38/570033838.db2.gz KXQNOLAVCZWCRM-SJORKVTESA-N 0 0 495.630 4.572 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408750885 570034179 /nfs/dbraw/zinc/03/41/79/570034179.db2.gz SYUBIYCIWRIIRD-RMORIDSASA-N 0 0 457.830 4.585 40 30 JJEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(Br)cc1 ZINC000408752858 570034722 /nfs/dbraw/zinc/03/47/22/570034722.db2.gz KYAWFYXYUHZVQF-NTEUORMPSA-N 0 0 485.144 4.945 40 30 JJEBRN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)c(C)c1 ZINC000226070816 570035716 /nfs/dbraw/zinc/03/57/16/570035716.db2.gz HPBGAYXXCJRSJO-UHFFFAOYSA-N 0 0 453.608 4.640 40 30 JJEBRN N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000226084932 570036748 /nfs/dbraw/zinc/03/67/48/570036748.db2.gz BTJMNOGUEPYECU-UHFFFAOYSA-N 0 0 489.475 4.590 40 30 JJEBRN Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(I)o2)S1 ZINC000408761773 570037037 /nfs/dbraw/zinc/03/70/37/570037037.db2.gz BKIYTQQQTIAWOK-GHXNOFRVSA-N 0 0 489.132 4.847 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OCC ZINC000408763865 570037463 /nfs/dbraw/zinc/03/74/63/570037463.db2.gz KWUSPPULKFXBSX-VXLYETTFSA-N 0 0 453.249 4.509 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC(C)=O ZINC000408764200 570037630 /nfs/dbraw/zinc/03/76/30/570037630.db2.gz SIYUJZZMFNPZGB-SXGWCWSVSA-N 0 0 481.755 4.928 40 30 JJEBRN C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)N1C ZINC000408771909 570039196 /nfs/dbraw/zinc/03/91/96/570039196.db2.gz JANWNXDTOUVQSS-HDRGVUIASA-N 0 0 465.360 4.539 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC ZINC000408780473 570041350 /nfs/dbraw/zinc/04/13/50/570041350.db2.gz ZLNOKGUPBWNVMS-ABSINIAXSA-N 0 0 482.602 4.528 40 30 JJEBRN O=S(=O)(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)c1ccc(Br)cc1 ZINC000408782768 570042254 /nfs/dbraw/zinc/04/22/54/570042254.db2.gz JJZAYIWWVQLIDC-SRZZPIQSSA-N 0 0 453.745 4.925 40 30 JJEBRN O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1cccc(Cl)c1 ZINC000408783311 570042348 /nfs/dbraw/zinc/04/23/48/570042348.db2.gz MKAFEUQEXPZCCQ-FOKLQQMPSA-N 0 0 460.715 4.701 40 30 JJEBRN C=CCOc1cc(Br)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408792342 570044091 /nfs/dbraw/zinc/04/40/91/570044091.db2.gz AVYMFSWJNLYMBN-OAQYLSRUSA-N 0 0 496.357 4.764 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000408792073 570044131 /nfs/dbraw/zinc/04/41/31/570044131.db2.gz HJPYLFJJRCWDPB-HSZRJFAPSA-N 0 0 469.497 4.744 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 ZINC000408795200 570044315 /nfs/dbraw/zinc/04/43/15/570044315.db2.gz UTWVEEFEZWJTFK-RUZDIDTESA-N 0 0 462.505 4.879 40 30 JJEBRN CCOC(=O)c1ccc(-c2ccc([C@@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)o2)cc1 ZINC000408794948 570044333 /nfs/dbraw/zinc/04/43/33/570044333.db2.gz JSBBSZAIOKODBY-QHCPKHFHSA-N 0 0 469.493 4.865 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408798564 570044770 /nfs/dbraw/zinc/04/47/70/570044770.db2.gz VXQVLVUFTRCFFU-DEOSSOPVSA-N 0 0 482.492 4.915 40 30 JJEBRN C#CCOc1c(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc(Br)cc1OC ZINC000408813690 570049771 /nfs/dbraw/zinc/04/97/71/570049771.db2.gz DNMDMUGBBPNUFX-YVLHZVERSA-N 0 0 461.312 4.500 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2 ZINC000408816759 570050712 /nfs/dbraw/zinc/05/07/12/570050712.db2.gz KBVRYPRSLGNNGU-MTJSOVHGSA-N 0 0 453.516 4.788 40 30 JJEBRN Cc1sc(-n2c(C)cc(/C=C3\C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)c(C#N)c1C ZINC000408844032 570054238 /nfs/dbraw/zinc/05/42/38/570054238.db2.gz GNSNHCYQKWCBKI-UDWIEESQSA-N 0 0 458.543 4.653 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(OCC)c1 ZINC000408849263 570055164 /nfs/dbraw/zinc/05/51/64/570055164.db2.gz ZGXVQSAVVUHPKM-IBGZPJMESA-N 0 0 484.346 4.685 40 30 JJEBRN CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Br)cc1 ZINC000408851543 570055477 /nfs/dbraw/zinc/05/54/77/570055477.db2.gz COUYPJPTOOQNJL-NUGSKGIGSA-N 0 0 480.160 4.663 40 30 JJEBRN CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1Cl ZINC000408853954 570056009 /nfs/dbraw/zinc/05/60/09/570056009.db2.gz UENVMUSBOLZOOX-GZIVZEMBSA-N 0 0 477.211 4.901 40 30 JJEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1 ZINC000408887944 570064850 /nfs/dbraw/zinc/06/48/50/570064850.db2.gz VEWSESNJLOOECV-MFKUBSTISA-N 0 0 458.967 4.939 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)S2)cc1 ZINC000408891159 570065690 /nfs/dbraw/zinc/06/56/90/570065690.db2.gz MKDAYWSNVVAMOP-NDENLUEZSA-N 0 0 451.460 4.764 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OC ZINC000408894756 570066782 /nfs/dbraw/zinc/06/67/82/570066782.db2.gz FPAZBNOUANTSHB-UHFFFAOYSA-N 0 0 460.368 4.900 40 30 JJEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408896284 570067130 /nfs/dbraw/zinc/06/71/30/570067130.db2.gz XJEUXPDTHRBSGM-SRZZPIQSSA-N 0 0 498.364 4.566 40 30 JJEBRN COc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)cc1 ZINC000408897739 570067621 /nfs/dbraw/zinc/06/76/21/570067621.db2.gz SUIUTOLHWZTNHH-FSJBWODESA-N 0 0 470.825 4.830 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(Cl)c1O ZINC000408898274 570067767 /nfs/dbraw/zinc/06/77/67/570067767.db2.gz PRFKWXNKWPSNBN-UHFFFAOYSA-N 0 0 459.970 4.894 40 30 JJEBRN C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408899854 570068049 /nfs/dbraw/zinc/06/80/49/570068049.db2.gz WHHCWKFBBQIZGT-UHFFFAOYSA-N 0 0 463.574 4.547 40 30 JJEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC ZINC000408899768 570068111 /nfs/dbraw/zinc/06/81/11/570068111.db2.gz VSWJSLDHFKIVKU-UHFFFAOYSA-N 0 0 453.579 4.934 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C(=O)NC1=S ZINC000408903329 570069832 /nfs/dbraw/zinc/06/98/32/570069832.db2.gz QURBEIDOHGCPRK-CXUHLZMHSA-N 0 0 461.370 4.694 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(O)c(I)c1 ZINC000408904883 570070384 /nfs/dbraw/zinc/07/03/84/570070384.db2.gz PYJZDDIGQCPTBL-ZSOIEALJSA-N 0 0 456.692 4.542 40 30 JJEBRN C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC ZINC000408904664 570070408 /nfs/dbraw/zinc/07/04/08/570070408.db2.gz MUCKRTUVJFNXBG-LDADJPATSA-N 0 0 486.309 4.508 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408906944 570071130 /nfs/dbraw/zinc/07/11/30/570071130.db2.gz FFTJRNTZZANWBQ-JDEZVFOISA-N 0 0 489.347 4.588 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1O ZINC000408907602 570071327 /nfs/dbraw/zinc/07/13/27/570071327.db2.gz NYYCDOSHSGVTNZ-SLHJDRLVSA-N 0 0 494.354 4.938 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1Br ZINC000408909538 570071877 /nfs/dbraw/zinc/07/18/77/570071877.db2.gz UWQHLYHHOFFLND-RVFNTIOESA-N 0 0 489.391 4.933 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408911278 570072802 /nfs/dbraw/zinc/07/28/02/570072802.db2.gz MQQPTJMMZNELQF-MDIFQPDJSA-N 0 0 454.548 4.893 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1OCC ZINC000408911263 570072818 /nfs/dbraw/zinc/07/28/18/570072818.db2.gz MNESGOGUWRVZID-JUMVDPBBSA-N 0 0 468.575 4.960 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408911466 570072928 /nfs/dbraw/zinc/07/29/28/570072928.db2.gz NLUSMSPMMGMOMO-RAWMCFOBSA-N 0 0 487.875 4.645 40 30 JJEBRN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1OC(C)C ZINC000408913475 570073944 /nfs/dbraw/zinc/07/39/44/570073944.db2.gz VBEMFVCQRFWRDZ-JAIQZWGSSA-N 0 0 469.279 4.831 40 30 JJEBRN COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(Br)cc1 ZINC000408926726 570078659 /nfs/dbraw/zinc/07/86/59/570078659.db2.gz XTELRMWOBCJDDZ-ZVHZXABRSA-N 0 0 489.391 4.658 40 30 JJEBRN CCOC(=O)COc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000408928169 570079029 /nfs/dbraw/zinc/07/90/29/570079029.db2.gz WSLSOZJRDLZDQX-VYYCAZPPSA-N 0 0 466.559 4.842 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C(=O)N1C ZINC000408929725 570079455 /nfs/dbraw/zinc/07/94/55/570079455.db2.gz NBIRPGRFUNPVLQ-SIDOVAFHSA-N 0 0 465.344 4.708 40 30 JJEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1CC ZINC000408930656 570079838 /nfs/dbraw/zinc/07/98/38/570079838.db2.gz AFESSLVAYYTBLM-XXZJRBTDSA-N 0 0 488.009 4.987 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(C)cc1 ZINC000408939445 570082344 /nfs/dbraw/zinc/08/23/44/570082344.db2.gz SPGVCYMVTNXGOE-RQZCQDPDSA-N 0 0 477.298 4.893 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl ZINC000409041049 570107486 /nfs/dbraw/zinc/10/74/86/570107486.db2.gz YVNKNLBOUFJWOD-ZRJGMHBZSA-N 0 0 459.145 4.649 40 30 JJEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(Cl)cc1 ZINC000408940648 570082559 /nfs/dbraw/zinc/08/25/59/570082559.db2.gz OJJCJBZIBJIHQV-VIZOYTHASA-N 0 0 483.689 4.848 40 30 JJEBRN COc1cc(CN=Nc2nc(C)c(C)s2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000408951017 570084107 /nfs/dbraw/zinc/08/41/07/570084107.db2.gz KRNKWHLRTWGYGE-SRZZPIQSSA-N 0 0 451.957 4.636 40 30 JJEBRN CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000408950526 570084079 /nfs/dbraw/zinc/08/40/79/570084079.db2.gz GAVVHMRLOVJFTL-PAPBZEPUSA-N 0 0 488.613 4.946 40 30 JJEBRN CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cc1 ZINC000408959522 570085306 /nfs/dbraw/zinc/08/53/06/570085306.db2.gz AHZBUJLYJBGCIM-XMIRZNSJSA-N 0 0 474.586 4.954 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4OC)c3C)S2)cc1 ZINC000408963478 570086721 /nfs/dbraw/zinc/08/67/21/570086721.db2.gz BVAYGFFKRUKUCZ-WSDLNYQXSA-N 0 0 478.530 4.911 40 30 JJEBRN CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC ZINC000408963567 570086755 /nfs/dbraw/zinc/08/67/55/570086755.db2.gz CHARGJXJVKXYMT-VCHYOVAHSA-N 0 0 463.353 4.757 40 30 JJEBRN COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408964519 570086979 /nfs/dbraw/zinc/08/69/79/570086979.db2.gz HNDHHFNHHGARFT-FYJGNVAPSA-N 0 0 495.507 4.883 40 30 JJEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)c1 ZINC000408966233 570087472 /nfs/dbraw/zinc/08/74/72/570087472.db2.gz KSCLIRACXWRHPI-PKAZHMFMSA-N 0 0 475.570 4.736 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(N(C)C)cc1 ZINC000408966107 570087557 /nfs/dbraw/zinc/08/75/57/570087557.db2.gz YZUYDKZYXJOZCI-OUCYFQBSSA-N 0 0 493.370 4.687 40 30 JJEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 ZINC000408992428 570094523 /nfs/dbraw/zinc/09/45/23/570094523.db2.gz RVUHTJMPPYAWHS-AQTBWJFISA-N 0 0 460.544 4.607 40 30 JJEBRN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc(OC)c1O ZINC000253412533 570097955 /nfs/dbraw/zinc/09/79/55/570097955.db2.gz RHCFURUEDKRJBI-OGBFJMLUSA-N 0 0 497.503 4.958 40 30 JJEBRN C=CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409032328 570106001 /nfs/dbraw/zinc/10/60/01/570106001.db2.gz IPCCGZOUGUSZKG-FINSYCMTSA-N 0 0 453.152 4.736 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC ZINC000409037531 570106903 /nfs/dbraw/zinc/10/69/03/570106903.db2.gz NWDNCSRWRRHKJF-IZZDOVSWSA-N 0 0 470.781 4.862 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O ZINC000409043583 570108140 /nfs/dbraw/zinc/10/81/40/570108140.db2.gz RRZKRQPTWBOYMO-WOJGMQOQSA-N 0 0 476.323 4.845 40 30 JJEBRN COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000409044784 570108418 /nfs/dbraw/zinc/10/84/18/570108418.db2.gz DHOWTNVVQLYHAU-UHFFFAOYSA-N 0 0 481.184 4.921 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O ZINC000409048739 570109376 /nfs/dbraw/zinc/10/93/76/570109376.db2.gz SYPYSPKBEHEPAB-WOJGMQOQSA-N 0 0 473.304 4.606 40 30 JJEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Cl ZINC000409051782 570110216 /nfs/dbraw/zinc/11/02/16/570110216.db2.gz FBYLERLRVNFLQV-PDGQHHTCSA-N 0 0 477.369 4.706 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC)C1=O ZINC000409052663 570110393 /nfs/dbraw/zinc/11/03/93/570110393.db2.gz VGULGLRHHWIUHA-AQTBWJFISA-N 0 0 457.935 4.600 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409060441 570113891 /nfs/dbraw/zinc/11/38/91/570113891.db2.gz ZYQVIULYOUYUAD-UDWIEESQSA-N 0 0 497.370 4.968 40 30 JJEBRN COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409068937 570117584 /nfs/dbraw/zinc/11/75/84/570117584.db2.gz UTTOMZOFILJNJT-KVSWJAHQSA-N 0 0 458.440 4.881 40 30 JJEBRN C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OS(=O)(=O)c1ccccc1 ZINC000409071983 570118633 /nfs/dbraw/zinc/11/86/33/570118633.db2.gz RCKRVEIUZWVRAG-JJIBRWJFSA-N 0 0 488.565 4.998 40 30 JJEBRN COC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl ZINC000409075654 570119795 /nfs/dbraw/zinc/11/97/95/570119795.db2.gz ZPUWWJJPOODLJB-HCGXMYGOSA-N 0 0 466.199 4.918 40 30 JJEBRN O=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000409076649 570120150 /nfs/dbraw/zinc/12/01/50/570120150.db2.gz BINRUFGAWPABIT-UHFFFAOYSA-N 0 0 475.457 4.996 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000409082943 570122113 /nfs/dbraw/zinc/12/21/13/570122113.db2.gz RLKRJNCXABPWHE-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(I)c1OC ZINC000409092450 570125240 /nfs/dbraw/zinc/12/52/40/570125240.db2.gz YIWIUGJSPCLQBJ-GZIVZEMBSA-N 0 0 465.213 4.558 40 30 JJEBRN CCOC(=O)COc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000409095058 570126301 /nfs/dbraw/zinc/12/63/01/570126301.db2.gz GMZNDSOPXNXCGV-NUGSKGIGSA-N 0 0 490.232 4.764 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(F)c1 ZINC000409097456 570127244 /nfs/dbraw/zinc/12/72/44/570127244.db2.gz ILRXBAKKCRIYRQ-BHGWPJFGSA-N 0 0 475.274 4.925 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccc(OC)cc1 ZINC000409104990 570129768 /nfs/dbraw/zinc/12/97/68/570129768.db2.gz HISHFGAGYJICSV-DMEHKQLVSA-N 0 0 455.555 4.685 40 30 JJEBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O ZINC000409105418 570129930 /nfs/dbraw/zinc/12/99/30/570129930.db2.gz NHVWZQQPIGEAIM-NDENLUEZSA-N 0 0 488.407 4.958 40 30 JJEBRN C=CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I ZINC000409109177 570131343 /nfs/dbraw/zinc/13/13/43/570131343.db2.gz ZDVZYVMCRORIHA-MHWRWJLKSA-N 0 0 480.689 4.607 40 30 JJEBRN C#CCOc1c(I)cc(/C=C2/c3ccccc3N(CC)C2=O)cc1OCC ZINC000409111873 570132424 /nfs/dbraw/zinc/13/24/24/570132424.db2.gz DNOKNMUPNGJCJF-ATVHPVEESA-N 0 0 473.310 4.609 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O ZINC000409125644 570137702 /nfs/dbraw/zinc/13/77/02/570137702.db2.gz DNPFOJKOZJDCJC-YBFXNURJSA-N 0 0 471.351 4.814 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409126373 570138096 /nfs/dbraw/zinc/13/80/96/570138096.db2.gz OPERKIIWTOFTSS-PXLXIMEGSA-N 0 0 453.560 4.994 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC ZINC000409127461 570138724 /nfs/dbraw/zinc/13/87/24/570138724.db2.gz HNRPLWCTSBUCBI-AQTBWJFISA-N 0 0 487.375 4.813 40 30 JJEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000409128172 570138971 /nfs/dbraw/zinc/13/89/71/570138971.db2.gz RSUUDJDIQNNTMW-UHFFFAOYSA-N 0 0 461.905 4.722 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O ZINC000409132561 570140807 /nfs/dbraw/zinc/14/08/07/570140807.db2.gz QKDHYIHGSPWQMS-GZTJUZNOSA-N 0 0 492.167 4.869 40 30 JJEBRN COc1ccc2ccc(OC)c(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)c2c1 ZINC000409133512 570141247 /nfs/dbraw/zinc/14/12/47/570141247.db2.gz LECGUSNGEHTNIN-NDENLUEZSA-N 0 0 452.919 4.911 40 30 JJEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1O ZINC000409136692 570142656 /nfs/dbraw/zinc/14/26/56/570142656.db2.gz UHLDBPPLQNKTIC-DHDCSXOGSA-N 0 0 481.755 4.607 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000409139370 570143878 /nfs/dbraw/zinc/14/38/78/570143878.db2.gz NFNKUEHTAQNPMC-UHFFFAOYSA-N 0 0 461.905 4.858 40 30 JJEBRN COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCc1ccccc1C#N ZINC000409140882 570144633 /nfs/dbraw/zinc/14/46/33/570144633.db2.gz GMTDHSHKOLOAGS-UCQKPKSFSA-N 0 0 469.522 4.546 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000409142843 570145391 /nfs/dbraw/zinc/14/53/91/570145391.db2.gz GIZCGNYYUFSPKG-JXDROGBKSA-N 0 0 472.994 4.953 40 30 JJEBRN C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409144406 570146159 /nfs/dbraw/zinc/14/61/59/570146159.db2.gz JZZQVUOPAOVAIO-KRWDZBQOSA-N 0 0 480.767 4.934 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)ccc1OC(=O)c1ccco1 ZINC000409146457 570147131 /nfs/dbraw/zinc/14/71/31/570147131.db2.gz UEQKHACUYAVHQO-UHFFFAOYSA-N 0 0 465.465 4.767 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409148012 570147924 /nfs/dbraw/zinc/14/79/24/570147924.db2.gz XTEWCMNDPKPFOU-KGENOOAVSA-N 0 0 484.530 4.594 40 30 JJEBRN CCOc1cc(Br)c(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000409149837 570148811 /nfs/dbraw/zinc/14/88/11/570148811.db2.gz SBBILTXWCLJWRF-KFGJJWJMSA-N 0 0 479.396 4.669 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccncc1 ZINC000409150173 570148892 /nfs/dbraw/zinc/14/88/92/570148892.db2.gz ARDGWZBRWUILAL-YDZHTSKRSA-N 0 0 457.511 4.777 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(OC)c1OC ZINC000409153129 570149751 /nfs/dbraw/zinc/14/97/51/570149751.db2.gz HCTUTIWUVPDBSG-UNOMPAQXSA-N 0 0 472.950 4.761 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(OC)c1OC ZINC000409154390 570150112 /nfs/dbraw/zinc/15/01/12/570150112.db2.gz ABCKLYQXGNOVCF-ODLFYWEKSA-N 0 0 472.950 4.761 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OCC)c1OCC ZINC000409156881 570150834 /nfs/dbraw/zinc/15/08/34/570150834.db2.gz PHDXMWMUMTZGSE-PXLXIMEGSA-N 0 0 496.585 4.896 40 30 JJEBRN COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCOCC1 ZINC000409158109 570151167 /nfs/dbraw/zinc/15/11/67/570151167.db2.gz SCEYWFAIPIHLPP-ZNUIVASASA-N 0 0 495.645 4.768 40 30 JJEBRN CCN1C(=O)/C(=C\c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409158488 570151311 /nfs/dbraw/zinc/15/13/11/570151311.db2.gz YFZMLJJHMFLHCZ-FFTYPLOUSA-N 0 0 471.582 4.936 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000409177952 570157811 /nfs/dbraw/zinc/15/78/11/570157811.db2.gz HSHFEUALJHFWRE-RGVLZGJSSA-N 0 0 472.950 4.897 40 30 JJEBRN COc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC#N ZINC000409205698 570167104 /nfs/dbraw/zinc/16/71/04/570167104.db2.gz SIYTVWCHLBTJPK-YVLHZVERSA-N 0 0 461.362 4.766 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc2ccccc2c1 ZINC000261363112 570167841 /nfs/dbraw/zinc/16/78/41/570167841.db2.gz GCMLNQVAEXJISI-VWLOTQADSA-O 0 0 455.563 4.872 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Cl)cc(Cl)c1OC ZINC000261365949 570169201 /nfs/dbraw/zinc/16/92/01/570169201.db2.gz WLAHZVGYAQSEDX-OAQYLSRUSA-O 0 0 490.392 4.644 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Cl)cc1Cl ZINC000261366123 570169469 /nfs/dbraw/zinc/16/94/69/570169469.db2.gz XMDTWRMZZUHPCD-HXUWFJFHSA-O 0 0 460.366 4.635 40 30 JJEBRN CCOc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409212321 570170437 /nfs/dbraw/zinc/17/04/37/570170437.db2.gz OWKBLFYAOBGZEL-RPPGKUMJSA-N 0 0 463.519 4.852 40 30 JJEBRN Cc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c([N+](=O)[O-])c1 ZINC000409212814 570170693 /nfs/dbraw/zinc/17/06/93/570170693.db2.gz QPUHRVLSWPTNCY-YZSQISJMSA-N 0 0 490.568 4.775 40 30 JJEBRN CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c2ccccc21 ZINC000409221684 570174773 /nfs/dbraw/zinc/17/47/73/570174773.db2.gz UTMCHIPSRNARHK-GNPNYKALSA-N 0 0 463.559 4.837 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409227124 570176201 /nfs/dbraw/zinc/17/62/01/570176201.db2.gz OZJNDUXULHMIDG-VTNZUCANSA-N 0 0 490.965 4.533 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC ZINC000409233484 570178671 /nfs/dbraw/zinc/17/86/71/570178671.db2.gz SLIFOFZDPGMQTP-YBFXNURJSA-N 0 0 471.351 4.814 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)S/C1=N/c1ccc(OC)cc1 ZINC000409237443 570180371 /nfs/dbraw/zinc/18/03/71/570180371.db2.gz ISWLSBBECWIMBE-OPZVMXLVSA-N 0 0 463.353 4.796 40 30 JJEBRN CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCCO)n2)cc1 ZINC000329025201 570182230 /nfs/dbraw/zinc/18/22/30/570182230.db2.gz PEKAMZJUSBKPAP-UHFFFAOYSA-N 0 0 461.444 5.188 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1Br ZINC000409241905 570182283 /nfs/dbraw/zinc/18/22/83/570182283.db2.gz PEPKCCJRCVJOQA-BOPFTXTBSA-N 0 0 492.167 4.869 40 30 JJEBRN CCNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329065978 570183593 /nfs/dbraw/zinc/18/35/93/570183593.db2.gz XWDFUUJVADOLCI-UHFFFAOYSA-N 0 0 461.341 5.469 40 30 JJEBRN Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 ZINC000409248946 570185193 /nfs/dbraw/zinc/18/51/93/570185193.db2.gz GBLRRKSRYKAXDI-UHFFFAOYSA-N 0 0 456.542 4.714 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccccc1C#N ZINC000409254223 570186640 /nfs/dbraw/zinc/18/66/40/570186640.db2.gz WGFPAXDPXNERCR-HYARGMPZSA-N 0 0 452.532 4.609 40 30 JJEBRN CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408528831 570186939 /nfs/dbraw/zinc/18/69/39/570186939.db2.gz GBTZYUDJSMXOII-BOPFTXTBSA-N 0 0 494.354 4.899 40 30 JJEBRN CCCOc1c(I)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC ZINC000408529321 570187017 /nfs/dbraw/zinc/18/70/17/570187017.db2.gz HHKWUZSWEJAQJJ-ATVHPVEESA-N 0 0 494.354 4.980 40 30 JJEBRN Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1C ZINC000409260467 570187581 /nfs/dbraw/zinc/18/75/81/570187581.db2.gz QPMXMKMGXYMHRY-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409278340 570190388 /nfs/dbraw/zinc/19/03/88/570190388.db2.gz DAMVEOZGDMZKPY-UHFFFAOYSA-N 0 0 460.578 4.944 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 ZINC000409278772 570190547 /nfs/dbraw/zinc/19/05/47/570190547.db2.gz GSIMBLDURLDVNK-UHFFFAOYSA-N 0 0 493.317 4.837 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409279470 570190706 /nfs/dbraw/zinc/19/07/06/570190706.db2.gz GYUOHACRCBNINE-UHFFFAOYSA-N 0 0 471.311 4.638 40 30 JJEBRN C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N ZINC000409279533 570190710 /nfs/dbraw/zinc/19/07/10/570190710.db2.gz IAAPQTHGNWWXEX-UHFFFAOYSA-N 0 0 495.377 4.804 40 30 JJEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C ZINC000409279583 570190816 /nfs/dbraw/zinc/19/08/16/570190816.db2.gz IEEYZSDNBITUCH-UHFFFAOYSA-N 0 0 470.367 4.874 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl ZINC000409281205 570191168 /nfs/dbraw/zinc/19/11/68/570191168.db2.gz MAENDXNPBKHWNB-UHFFFAOYSA-N 0 0 465.134 4.668 40 30 JJEBRN CCOc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 ZINC000409281160 570191203 /nfs/dbraw/zinc/19/12/03/570191203.db2.gz LPNHRTHMVQETIO-UHFFFAOYSA-N 0 0 451.324 4.539 40 30 JJEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c1 ZINC000409281949 570191430 /nfs/dbraw/zinc/19/14/30/570191430.db2.gz FPRKDVSURILSEH-UHFFFAOYSA-N 0 0 499.567 4.938 40 30 JJEBRN COc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)cc1[N+](=O)[O-] ZINC000409282256 570191529 /nfs/dbraw/zinc/19/15/29/570191529.db2.gz PEYWQMZVGYCRFK-UHFFFAOYSA-N 0 0 479.718 4.735 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)c1O ZINC000409283022 570191795 /nfs/dbraw/zinc/19/17/95/570191795.db2.gz QDQSKTLMVKLPPR-UHFFFAOYSA-N 0 0 450.720 4.532 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC ZINC000409283171 570191810 /nfs/dbraw/zinc/19/18/10/570191810.db2.gz REBGLXMBYQBPJP-UHFFFAOYSA-N 0 0 498.417 4.890 40 30 JJEBRN C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC#N ZINC000409283541 570191933 /nfs/dbraw/zinc/19/19/33/570191933.db2.gz QWPRAVGDJIPHIK-UHFFFAOYSA-N 0 0 456.546 4.966 40 30 JJEBRN C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1O ZINC000408544173 570192460 /nfs/dbraw/zinc/19/24/60/570192460.db2.gz SMPBJQASGGMANL-NQIIRXRSSA-N 0 0 474.611 4.931 40 30 JJEBRN C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409286042 570192642 /nfs/dbraw/zinc/19/26/42/570192642.db2.gz XODCLQXQNQRQHM-UHFFFAOYSA-N 0 0 494.463 4.621 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000408545623 570192988 /nfs/dbraw/zinc/19/29/88/570192988.db2.gz LSYFJKZXTAWUDI-UHFFFAOYSA-N 0 0 477.586 4.581 40 30 JJEBRN Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(C)n1-c1cccnc1 ZINC000409288708 570193243 /nfs/dbraw/zinc/19/32/43/570193243.db2.gz IVKNQLZOQKSVFN-UHFFFAOYSA-N 0 0 464.367 4.967 40 30 JJEBRN COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409289079 570193407 /nfs/dbraw/zinc/19/34/07/570193407.db2.gz DQPDTZCPWZZUTD-UHFFFAOYSA-N 0 0 485.563 4.774 40 30 JJEBRN CC(C)OC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409289490 570193443 /nfs/dbraw/zinc/19/34/43/570193443.db2.gz NAXXRYKYGYCSEW-UHFFFAOYSA-N 0 0 492.532 4.565 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)CC ZINC000409289542 570193464 /nfs/dbraw/zinc/19/34/64/570193464.db2.gz NJQCPAJILJJYIP-ZDUSSCGKSA-N 0 0 473.327 4.689 40 30 JJEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000409290069 570193728 /nfs/dbraw/zinc/19/37/28/570193728.db2.gz JVKDXKNTIUXYLR-UHFFFAOYSA-N 0 0 468.425 4.525 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000409293038 570194446 /nfs/dbraw/zinc/19/44/46/570194446.db2.gz WLQKPIQONYZKFA-UHFFFAOYSA-N 0 0 493.361 4.740 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1Cl ZINC000409293313 570194552 /nfs/dbraw/zinc/19/45/52/570194552.db2.gz KAMNOYOWZVZHNX-UHFFFAOYSA-N 0 0 487.899 4.897 40 30 JJEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409295792 570195184 /nfs/dbraw/zinc/19/51/84/570195184.db2.gz RMTRBYTWWRMFMH-UHFFFAOYSA-N 0 0 495.457 4.906 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 ZINC000409297364 570195730 /nfs/dbraw/zinc/19/57/30/570195730.db2.gz KXZMMPQSZXFMIR-UHFFFAOYSA-N 0 0 466.122 4.559 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)c([N+](=O)[O-])c3)cc21 ZINC000409298472 570196029 /nfs/dbraw/zinc/19/60/29/570196029.db2.gz XALPTUMUBOWZEV-UHFFFAOYSA-N 0 0 495.451 4.511 40 30 JJEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc2c(c1)OCCO2 ZINC000409298627 570196045 /nfs/dbraw/zinc/19/60/45/570196045.db2.gz PFYBTHPVRVKIRQ-UHFFFAOYSA-N 0 0 451.404 4.736 40 30 JJEBRN C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409299105 570196160 /nfs/dbraw/zinc/19/61/60/570196160.db2.gz YNDKDJKRYUJERV-UHFFFAOYSA-N 0 0 485.338 4.812 40 30 JJEBRN COc1cc(N2CCCC2)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409299357 570196269 /nfs/dbraw/zinc/19/62/69/570196269.db2.gz SGPDHIGMSAAGTR-UHFFFAOYSA-N 0 0 483.410 4.948 40 30 JJEBRN Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(C)n1-c1ccccn1 ZINC000409299484 570196272 /nfs/dbraw/zinc/19/62/72/570196272.db2.gz QLDPPSJGWIWSFT-UHFFFAOYSA-N 0 0 464.367 4.967 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1OCC(=O)OC ZINC000409299847 570196390 /nfs/dbraw/zinc/19/63/90/570196390.db2.gz SIAVTAKIGUWCRY-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OC ZINC000409300026 570196456 /nfs/dbraw/zinc/19/64/56/570196456.db2.gz WQSAGMDUDNKHDM-UHFFFAOYSA-N 0 0 450.495 4.642 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C ZINC000409305817 570197960 /nfs/dbraw/zinc/19/79/60/570197960.db2.gz NPAIFTQRHSICTM-UHFFFAOYSA-N 0 0 464.367 4.715 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O ZINC000409306026 570198063 /nfs/dbraw/zinc/19/80/63/570198063.db2.gz OTHZBLWVPRFEPE-UHFFFAOYSA-N 0 0 479.172 4.807 40 30 JJEBRN C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC ZINC000409306850 570198150 /nfs/dbraw/zinc/19/81/50/570198150.db2.gz RZYWSSZXADWCTN-UHFFFAOYSA-N 0 0 462.731 4.576 40 30 JJEBRN N#CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-] ZINC000409308242 570198530 /nfs/dbraw/zinc/19/85/30/570198530.db2.gz WTNGZGFXZQLONN-UHFFFAOYSA-N 0 0 493.401 4.775 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000409308472 570198673 /nfs/dbraw/zinc/19/86/73/570198673.db2.gz XTKYIEFZQTYNLF-UHFFFAOYSA-N 0 0 454.442 4.999 40 30 JJEBRN C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC ZINC000409311229 570199151 /nfs/dbraw/zinc/19/91/51/570199151.db2.gz YSHSNCMZZCASMO-UHFFFAOYSA-N 0 0 488.769 4.668 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)ccc1OCC#N ZINC000409311686 570199259 /nfs/dbraw/zinc/19/92/59/570199259.db2.gz HHJOYJREKOPAKJ-HNNXBMFYSA-N 0 0 483.366 4.856 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 ZINC000409313602 570199628 /nfs/dbraw/zinc/19/96/28/570199628.db2.gz CPCRESIZKBVEDW-UHFFFAOYSA-N 0 0 462.731 4.572 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OCC)c1 ZINC000409315828 570200238 /nfs/dbraw/zinc/20/02/38/570200238.db2.gz KSFSULYSHLCQCZ-UHFFFAOYSA-N 0 0 464.747 4.751 40 30 JJEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc1OC ZINC000409316387 570200374 /nfs/dbraw/zinc/20/03/74/570200374.db2.gz XNLNKHBTKZBOJX-AWEZNQCLSA-N 0 0 488.382 4.971 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)cc1OCC ZINC000409318428 570200674 /nfs/dbraw/zinc/20/06/74/570200674.db2.gz WMZNKSZTMKXHSN-UHFFFAOYSA-N 0 0 458.356 4.791 40 30 JJEBRN COC(=O)COc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1 ZINC000409318772 570200743 /nfs/dbraw/zinc/20/07/43/570200743.db2.gz YBJZXCYGIIVWOX-UHFFFAOYSA-N 0 0 498.377 4.641 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 ZINC000409318820 570200791 /nfs/dbraw/zinc/20/07/91/570200791.db2.gz ZVYQHKWSBZDYDB-UHFFFAOYSA-N 0 0 453.315 4.924 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc(OC)c1O ZINC000409319600 570200885 /nfs/dbraw/zinc/20/08/85/570200885.db2.gz JAYOZUDIWIRGIF-CQSZACIVSA-N 0 0 470.367 4.997 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1 ZINC000409320306 570201012 /nfs/dbraw/zinc/20/10/12/570201012.db2.gz CQMQSPQXJPWPPO-ZDUSSCGKSA-N 0 0 474.355 4.581 40 30 JJEBRN COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409321383 570201232 /nfs/dbraw/zinc/20/12/32/570201232.db2.gz HJCPFOHPCTVBJD-WSDLNYQXSA-N 0 0 462.483 4.950 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1 ZINC000409321741 570201277 /nfs/dbraw/zinc/20/12/77/570201277.db2.gz JDPSMNYJIQFPGH-UHFFFAOYSA-N 0 0 479.172 4.765 40 30 JJEBRN CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(I)c1O ZINC000408563566 570202212 /nfs/dbraw/zinc/20/22/12/570202212.db2.gz OCXFUWXFRNPZPT-UXBLZVDNSA-N 0 0 496.244 4.855 40 30 JJEBRN CCOc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1F ZINC000409327036 570202421 /nfs/dbraw/zinc/20/24/21/570202421.db2.gz GXSMUNKHYPVGPV-LSFURLLWSA-N 0 0 483.384 4.760 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O ZINC000409327429 570202544 /nfs/dbraw/zinc/20/25/44/570202544.db2.gz TWCJLQSTXLTDFI-CQSZACIVSA-N 0 0 485.382 4.546 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 ZINC000408565338 570203211 /nfs/dbraw/zinc/20/32/11/570203211.db2.gz BSJNYTDXTJVROI-HXUWFJFHSA-N 0 0 487.379 4.769 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC ZINC000408570651 570204532 /nfs/dbraw/zinc/20/45/32/570204532.db2.gz LSTOILZGCJGWEB-QFIPXVFZSA-N 0 0 470.551 4.658 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)SC1=S ZINC000408571568 570204734 /nfs/dbraw/zinc/20/47/34/570204734.db2.gz BRWZZUGNDQZSTE-MOSHPQCFSA-N 0 0 472.563 4.629 40 30 JJEBRN C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC ZINC000408573090 570205093 /nfs/dbraw/zinc/20/50/93/570205093.db2.gz SLKRFPMQTAOCHR-HXUWFJFHSA-N 0 0 472.954 4.668 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408575725 570205719 /nfs/dbraw/zinc/20/57/19/570205719.db2.gz PYOKUKFLBPDHHO-UHFFFAOYSA-N 0 0 464.587 4.956 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3CC)c(OC)c2)SC1=S ZINC000408575872 570205795 /nfs/dbraw/zinc/20/57/95/570205795.db2.gz OTIPWZLHFSQYSV-STZFKDTASA-N 0 0 468.600 4.662 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000408578610 570206352 /nfs/dbraw/zinc/20/63/52/570206352.db2.gz ZGTJHSWOVFWNTA-UNOMPAQXSA-N 0 0 474.991 4.753 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(C#N)c1C ZINC000408581139 570206683 /nfs/dbraw/zinc/20/66/83/570206683.db2.gz GNKLTOGYMSJTFQ-UHFFFAOYSA-N 0 0 486.619 4.687 40 30 JJEBRN CCOC(=O)c1ccccc1-n1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000408587732 570208418 /nfs/dbraw/zinc/20/84/18/570208418.db2.gz GVERCMCICBOIMU-YDZHTSKRSA-N 0 0 451.439 4.533 40 30 JJEBRN COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](c3ccccc3)CC4)C2=O)cc1 ZINC000001009878 194002570 /nfs/dbraw/zinc/00/25/70/194002570.db2.gz XXGKMGOFSRDVMS-KOSHJBKYSA-N 0 0 469.566 4.659 40 30 JJEBRN COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 ZINC000001009880 194002581 /nfs/dbraw/zinc/00/25/81/194002581.db2.gz XXGKMGOFSRDVMS-UUOWRZLLSA-N 0 0 469.566 4.659 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000004762848 194396522 /nfs/dbraw/zinc/39/65/22/194396522.db2.gz XFSTXMVKJPURGL-WHIIXXIBSA-N 0 0 491.506 4.804 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004766247 194397385 /nfs/dbraw/zinc/39/73/85/194397385.db2.gz ZQJRTIOYQNBYIX-LZGLPUDESA-N 0 0 481.589 4.574 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000004767309 194398059 /nfs/dbraw/zinc/39/80/59/194398059.db2.gz FPLYPBVVPVQIBY-BAXPTACRSA-N 0 0 466.361 4.558 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl ZINC000004767575 194398159 /nfs/dbraw/zinc/39/81/59/194398159.db2.gz JXGOACCDDLZCBJ-NHYRQHMGSA-N 0 0 475.944 4.578 40 30 JJEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000012650513 195075749 /nfs/dbraw/zinc/07/57/49/195075749.db2.gz PLACSIGINXCYCV-LPYMAVHISA-N 0 0 489.897 4.793 40 30 JJEBRN COc1ccccc1CN/N=C/c1cc(C)n(-c2ccccc2I)c1C ZINC000020762509 195218617 /nfs/dbraw/zinc/21/86/17/195218617.db2.gz UZEHTDWLLBVGTI-ZVHZXABRSA-N 0 0 459.331 4.831 40 30 JJEBRN C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 ZINC000058865161 195385597 /nfs/dbraw/zinc/38/55/97/195385597.db2.gz NGMHAPFCPLXBQW-QVOHLBINSA-N 0 0 476.601 4.884 40 30 JJEBRN CC(=[NH+][N-]c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]1)c1ccc(N)cc1 ZINC000058978757 195386814 /nfs/dbraw/zinc/38/68/14/195386814.db2.gz KNQCJJSXRSNHEN-YPXUMCKCSA-N 0 0 483.907 4.626 40 30 JJEBRN COc1ccc(/C(=N\c2ccc(C)cc2)N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059102211 195387390 /nfs/dbraw/zinc/38/73/90/195387390.db2.gz PDNXGZLOBYVDDJ-GHVJWSGMSA-N 0 0 465.422 4.943 40 30 JJEBRN CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105735 195388829 /nfs/dbraw/zinc/38/88/29/195388829.db2.gz VIQIWEQBIBSEQM-YBEGLDIGSA-N 0 0 498.317 4.729 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC ZINC000059106052 195388994 /nfs/dbraw/zinc/38/89/94/195388994.db2.gz JOPILCKKFYLZJL-LDADJPATSA-N 0 0 475.339 4.891 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000059139852 195392868 /nfs/dbraw/zinc/39/28/68/195392868.db2.gz YIKPIRSROZSURJ-UHFFFAOYSA-N 0 0 475.397 4.900 40 30 JJEBRN Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1C ZINC000059176170 195393362 /nfs/dbraw/zinc/39/33/62/195393362.db2.gz PKGABASHCDCDHX-UHFFFAOYSA-N 0 0 454.577 4.808 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1O ZINC000059399117 195398794 /nfs/dbraw/zinc/39/87/94/195398794.db2.gz NFGDDIJJYOTIBL-ZDLGFXPLSA-N 0 0 461.381 4.930 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OCC(F)(F)[C@@H](F)CF ZINC000059417111 195399310 /nfs/dbraw/zinc/39/93/10/195399310.db2.gz GILKHMPKJBZELA-INIZCTEOSA-N 0 0 484.324 4.953 40 30 JJEBRN O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(OC(F)(F)C(F)F)cc1 ZINC000059417116 195399324 /nfs/dbraw/zinc/39/93/24/195399324.db2.gz KBVVEBRVDGOVGO-UHFFFAOYSA-N 0 0 456.270 4.868 40 30 JJEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)c1 ZINC000059959306 195413937 /nfs/dbraw/zinc/41/39/37/195413937.db2.gz ASDSNCZUTBIWKL-MOSHPQCFSA-N 0 0 454.320 4.891 40 30 JJEBRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224878876 195473589 /nfs/dbraw/zinc/47/35/89/195473589.db2.gz AOULUDDZNLLUGA-UHFFFAOYSA-N 0 0 450.276 4.858 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000009258956 518264117 /nfs/dbraw/zinc/26/41/17/518264117.db2.gz MHMVGUWYQZGYGQ-KEBDBYFISA-N 0 0 483.343 4.578 40 30 JJEBRN C#CCOc1c(I)cc(/C=N/c2c(-c3ccco3)nc3ccccn32)cc1OC ZINC000006458888 518317266 /nfs/dbraw/zinc/31/72/66/518317266.db2.gz XHLQHIKJLVTSKF-ZVHZXABRSA-N 0 0 497.292 4.970 40 30 JJEBRN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 ZINC000002727927 518837520 /nfs/dbraw/zinc/83/75/20/518837520.db2.gz NBTMDLCRUCGGRT-BJUXRVGASA-N 0 0 462.344 4.735 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000044948963 518941490 /nfs/dbraw/zinc/94/14/90/518941490.db2.gz ZGHHRXTXRUSIGB-UHFFFAOYSA-N 0 0 483.977 4.617 40 30 JJEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000044905006 518943046 /nfs/dbraw/zinc/94/30/46/518943046.db2.gz XRCMJASXMFGMOA-UHFFFAOYSA-N 0 0 483.977 4.617 40 30 JJEBRN C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000013676763 519039960 /nfs/dbraw/zinc/03/99/60/519039960.db2.gz IYVUTYUWWSGAIX-QGZVFWFLSA-N 0 0 483.417 4.739 40 30 JJEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506530 519904843 /nfs/dbraw/zinc/90/48/43/519904843.db2.gz UEBOTILPRAOJPI-MDIWMREMSA-N 0 0 488.475 4.516 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000020561317 520208748 /nfs/dbraw/zinc/20/87/48/520208748.db2.gz HXJHCWJNVLFCEK-DQXHVOOISA-N 0 0 473.569 4.920 40 30 JJEBRN CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1O ZINC000009195349 520638982 /nfs/dbraw/zinc/63/89/82/520638982.db2.gz QVEPDTZWVKDDSA-DNTJNYDQSA-N 0 0 465.118 4.826 40 30 JJEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000020058951 520813967 /nfs/dbraw/zinc/81/39/67/520813967.db2.gz FRBGVGPLGMAQAG-BCHFMIIMSA-N 0 0 468.557 4.741 40 30 JJEBRN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2I)C2=C(CC(C)(C)CC2=O)N1 ZINC000000820494 520814720 /nfs/dbraw/zinc/81/47/20/520814720.db2.gz JZCJDCZBPVLXHO-LJQANCHMSA-N 0 0 479.358 4.847 40 30 JJEBRN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OCC ZINC000001428684 521273903 /nfs/dbraw/zinc/27/39/03/521273903.db2.gz KZIMRRVIFWXGSF-HRCLSFSHSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 ZINC000009312613 521350264 /nfs/dbraw/zinc/35/02/64/521350264.db2.gz HCYYIRCJIHTTLP-FAWUNYRSSA-N 0 0 473.529 4.651 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000009262314 521514986 /nfs/dbraw/zinc/51/49/86/521514986.db2.gz PIYBJPUOMKOFNU-DCPLYQDGSA-N 0 0 480.609 4.886 40 30 JJEBRN COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N ZINC000015008994 521954233 /nfs/dbraw/zinc/95/42/33/521954233.db2.gz YWXPZEYPQGGACJ-WOJGMQOQSA-N 0 0 459.321 4.597 40 30 JJEBRN COc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cn2)c1O ZINC000016194681 522021595 /nfs/dbraw/zinc/02/15/95/522021595.db2.gz ZYTRSQJEDWANMP-NGYBGAFCSA-N 0 0 464.939 4.834 40 30 JJEBRN COc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O ZINC000016194953 522024762 /nfs/dbraw/zinc/02/47/62/522024762.db2.gz ZBYCWCNTPQCLPN-BHGWPJFGSA-N 0 0 459.262 4.769 40 30 JJEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC ZINC000016768429 523409296 /nfs/dbraw/zinc/40/92/96/523409296.db2.gz RMPOVLIDFYQIBG-VQHVLOKHSA-N 0 0 450.926 4.714 40 30 JJEBRN COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000016215809 523413701 /nfs/dbraw/zinc/41/37/01/523413701.db2.gz BMHFIYOHDXTFJJ-LPCFMYKTSA-N 0 0 474.498 4.552 40 30 JJEBRN COc1ccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)c(OC)c1 ZINC000003019184 523455043 /nfs/dbraw/zinc/45/50/43/523455043.db2.gz CZUMSYLDUOTGOG-AFUMVMLFSA-N 0 0 464.319 4.725 40 30 JJEBRN COc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 ZINC000016216135 523541954 /nfs/dbraw/zinc/54/19/54/523541954.db2.gz BJGSJQUFUQDODD-CCEZHUSRSA-N 0 0 483.915 4.660 40 30 JJEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br ZINC000022573182 523681574 /nfs/dbraw/zinc/68/15/74/523681574.db2.gz NRXLWXASDVLUOL-SNVBAGLBSA-N 0 0 464.410 4.642 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000006240094 523943082 /nfs/dbraw/zinc/94/30/82/523943082.db2.gz PHYTYHBQDRZQPM-DEOSSOPVSA-N 0 0 461.489 4.664 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O ZINC000009763733 523944693 /nfs/dbraw/zinc/94/46/93/523944693.db2.gz NCEFKNDXPJLFPE-PECPSLTQSA-N 0 0 464.905 4.677 40 30 JJEBRN COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)C(C)=O)cc1 ZINC000008665216 524450185 /nfs/dbraw/zinc/45/01/85/524450185.db2.gz BCAAHXOACTWCSQ-XHRVLCOOSA-N 0 0 478.595 4.954 40 30 JJEBRN COc1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1 ZINC000015133378 524719976 /nfs/dbraw/zinc/71/99/76/524719976.db2.gz JQAXCKWSFIJJOF-AFUMVMLFSA-N 0 0 455.478 4.542 40 30 JJEBRN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000006280986 524745114 /nfs/dbraw/zinc/74/51/14/524745114.db2.gz VIJXOBCPIKMBDY-WXTAPIANSA-N 0 0 469.541 4.992 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789087 525314632 /nfs/dbraw/zinc/31/46/32/525314632.db2.gz CAYKWSOIEDZWET-CJTLBTNESA-N 0 0 465.638 4.784 40 30 JJEBRN Cc1ccc(S(=O)(=O)/N=C2\SN(c3ccc(Cl)cc3)[S@](=O)N2Cc2ccccc2)cc1 ZINC000004265321 525483152 /nfs/dbraw/zinc/48/31/52/525483152.db2.gz ZOTBERVGSYYRIZ-HYWKDPKLSA-N 0 0 492.047 4.942 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C(/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)cc1 ZINC000012494224 525513118 /nfs/dbraw/zinc/51/31/18/525513118.db2.gz GUHNGCVQMBOPCB-OCEACIFDSA-N 0 0 497.573 4.700 40 30 JJEBRN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000020259528 525611920 /nfs/dbraw/zinc/61/19/20/525611920.db2.gz CISAKAXFWOLGBK-OIHNEICTSA-N 0 0 492.444 4.638 40 30 JJEBRN Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000032635242 526155882 /nfs/dbraw/zinc/15/58/82/526155882.db2.gz ZITLZXIYXJGHNC-OIBWEIMRSA-N 0 0 499.496 4.638 40 30 JJEBRN Cc1nn(Cc2ccc(C)cc2)c(C)c1C=NN1C(=S)N=NC1c1ccc(OC(F)F)cc1 ZINC000009884359 526289012 /nfs/dbraw/zinc/28/90/12/526289012.db2.gz VCJUIBUSIMSIBJ-RPPGKUMJSA-N 0 0 468.533 4.887 40 30 JJEBRN O=C1/C(=C/c2ccc3c(c2)OCO3)CN(Cc2ccccc2)C/C1=C/c1ccc2c(c1)OCO2 ZINC000033340886 526941891 /nfs/dbraw/zinc/94/18/91/526941891.db2.gz CVXKHOZOHJKRBA-BKNYSILLSA-N 0 0 453.494 4.696 40 30 JJEBRN O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/C=N/n1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000003131497 527465287 /nfs/dbraw/zinc/46/52/87/527465287.db2.gz VMPAQSVPXPNVDI-GKTLAHRSSA-N 0 0 496.530 4.808 40 30 JJEBRN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000000842520 553793924 /nfs/dbraw/zinc/79/39/24/553793924.db2.gz AXNLABOGSQCXJJ-VJBWXMMDSA-N 0 0 460.343 4.987 40 30 JJEBRN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(Br)c1OCc1ccccc1 ZINC000000936860 553873895 /nfs/dbraw/zinc/87/38/95/553873895.db2.gz PYYFFOWBVSDRFE-OAQYLSRUSA-N 0 0 481.350 4.650 40 30 JJEBRN CCCOC(=O)CC1=C(O)C(=C2c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001809253 553992430 /nfs/dbraw/zinc/99/24/30/553992430.db2.gz FHCXXNIWQAXRKV-MBOBHEEDSA-N 0 0 451.569 4.547 40 30 JJEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000002368881 554169104 /nfs/dbraw/zinc/16/91/04/554169104.db2.gz AHVKCAGDQPGHOF-CKJXQJPGSA-N 0 0 454.983 4.804 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)cc1OCC#N ZINC000002772628 554337757 /nfs/dbraw/zinc/33/77/57/554337757.db2.gz ISYDIARNXJFZED-UHFFFAOYSA-N 0 0 472.335 4.878 40 30 JJEBRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O ZINC000006001630 554499101 /nfs/dbraw/zinc/49/91/01/554499101.db2.gz QKEDJCCCNZWOBS-SGOPFIAHSA-N 0 0 454.519 4.580 40 30 biogenic,in-vitro JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(C)o2)cc1OC ZINC000006407898 554534281 /nfs/dbraw/zinc/53/42/81/554534281.db2.gz UDVDKKBIUSEXAD-WXTAPIANSA-N 0 0 465.546 4.918 40 30 JJEBRN CCOc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1 ZINC000006601129 554555896 /nfs/dbraw/zinc/55/58/96/554555896.db2.gz YJAIYWMFPAILCK-UHFFFAOYSA-N 0 0 481.505 4.955 40 30 JJEBRN CCOc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1OC ZINC000006601823 554556201 /nfs/dbraw/zinc/55/62/01/554556201.db2.gz SJFGMPAHWLIDKV-WGOQTCKBSA-N 0 0 465.533 4.598 40 30 JJEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C1=O)CCCC2 ZINC000008741679 554644311 /nfs/dbraw/zinc/64/43/11/554644311.db2.gz PEKOAXRGSBGSSR-HBMCJLEFSA-N 0 0 479.945 4.796 40 30 JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(C)=O)c(=O)c1c4ccc(OC)c1OC ZINC000008764524 554664896 /nfs/dbraw/zinc/66/48/96/554664896.db2.gz ZNQFJLUYZSKXJA-UHFFFAOYSA-N 0 0 456.498 4.696 40 30 biogenic JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)OC)c(=O)c1c4ccc(OC)c1OC ZINC000008792489 554686014 /nfs/dbraw/zinc/68/60/14/554686014.db2.gz CUGPJFMUNFURLR-OAHLLOKOSA-N 0 0 486.524 4.668 40 30 biogenic JJEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)NC1CC1)c(=O)c1ccccc14 ZINC000008792544 554686237 /nfs/dbraw/zinc/68/62/37/554686237.db2.gz DGEPIHBRJXLDMR-MRXNPFEDSA-N 0 0 451.526 4.756 40 30 biogenic JJEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000008896330 554785857 /nfs/dbraw/zinc/78/58/57/554785857.db2.gz SKYXEGVUNCQFON-CQSZACIVSA-N 0 0 483.619 4.770 40 30 JJEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C ZINC000009142367 554935482 /nfs/dbraw/zinc/93/54/82/554935482.db2.gz VPOPYMMSSIRXEU-UHFFFAOYSA-N 0 0 472.375 4.547 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 ZINC000013567190 555504249 /nfs/dbraw/zinc/50/42/49/555504249.db2.gz WFBYLUMOBYDRDV-BVZFJXPGSA-N 0 0 455.514 4.684 40 30 JJEBRN C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2nc3ccccc3n2c1=O ZINC000013576979 555516470 /nfs/dbraw/zinc/51/64/70/555516470.db2.gz ZPVFPFBEWXXCMY-CXUHLZMHSA-N 0 0 492.192 4.547 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000019898534 555534058 /nfs/dbraw/zinc/53/40/58/555534058.db2.gz HSJHNHNJVAPOEW-HFJWLAOPSA-N 0 0 497.613 4.707 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013845502 555633744 /nfs/dbraw/zinc/63/37/44/555633744.db2.gz PVCXJLYVASQIHL-UHFFFAOYSA-N 0 0 495.630 4.594 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000013879715 555638190 /nfs/dbraw/zinc/63/81/90/555638190.db2.gz NYNKIUKVBNLGIK-UHFFFAOYSA-N 0 0 480.590 4.567 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000014083752 555682961 /nfs/dbraw/zinc/68/29/61/555682961.db2.gz NSYXWESYLBMMAF-UHFFFAOYSA-N 0 0 478.496 4.898 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000014117908 555692981 /nfs/dbraw/zinc/69/29/81/555692981.db2.gz QKCKJMMCSUSWJW-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OC(C)C ZINC000020196555 555696142 /nfs/dbraw/zinc/69/61/42/555696142.db2.gz YRFATSLBMPMJQW-ZMOGYAJESA-N 0 0 451.361 4.776 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000014133307 555701057 /nfs/dbraw/zinc/70/10/57/555701057.db2.gz JXPOLPXCBCCRIM-UHFFFAOYSA-N 0 0 479.631 4.894 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000014133316 555701155 /nfs/dbraw/zinc/70/11/55/555701155.db2.gz YWOGFYQSDQPLLN-UHFFFAOYSA-N 0 0 480.590 4.649 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014133323 555701221 /nfs/dbraw/zinc/70/12/21/555701221.db2.gz VQCKRCNLTWGMBL-UHFFFAOYSA-N 0 0 451.577 4.692 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000014133361 555701597 /nfs/dbraw/zinc/70/15/97/555701597.db2.gz BMVHVLRXORZDEA-UHFFFAOYSA-N 0 0 491.386 4.984 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F ZINC000014134155 555702151 /nfs/dbraw/zinc/70/21/51/555702151.db2.gz BNGTVPAEEZWNRT-UHFFFAOYSA-N 0 0 494.379 4.571 40 30 JJEBRN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 ZINC000014196325 555728883 /nfs/dbraw/zinc/72/88/83/555728883.db2.gz GNEDZRXVAQEJEM-SFHVURJKSA-N 0 0 466.651 4.540 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1 ZINC000014195090 555728959 /nfs/dbraw/zinc/72/89/59/555728959.db2.gz FSKRXOGVQTXWCR-KRWDZBQOSA-N 0 0 454.615 4.671 40 30 JJEBRN Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C#N)cc3F)CC2)cc1 ZINC000014291250 555792872 /nfs/dbraw/zinc/79/28/72/555792872.db2.gz BSSPDIRCMLITMU-UHFFFAOYSA-N 0 0 476.939 4.874 40 30 JJEBRN C=CCOc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 ZINC000014398393 555804196 /nfs/dbraw/zinc/80/41/96/555804196.db2.gz QNXIJUGXBCDDIH-UHFFFAOYSA-N 0 0 457.379 4.743 40 30 JJEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000014408148 555808824 /nfs/dbraw/zinc/80/88/24/555808824.db2.gz PIXPFKXCPTVOAH-VJKRPUOMSA-N 0 0 457.327 4.675 40 30 JJEBRN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccc(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000014408145 555808912 /nfs/dbraw/zinc/80/89/12/555808912.db2.gz PIXPFKXCPTVOAH-MPSNRTQHSA-N 0 0 457.327 4.675 40 30 JJEBRN Cc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000014408846 555809565 /nfs/dbraw/zinc/80/95/65/555809565.db2.gz ABJMEUVBPQRZBC-REZTVBANSA-N 0 0 458.066 4.782 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)C=Cc2ccccc2C)n1 ZINC000014730311 555838821 /nfs/dbraw/zinc/83/88/21/555838821.db2.gz VUPUPNDCALKEEF-DHZHZOJOSA-N 0 0 470.552 4.862 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(OC)cc1 ZINC000021962111 555857936 /nfs/dbraw/zinc/85/79/36/555857936.db2.gz HLYIPTKHHWYMKS-UHFFFAOYSA-N 0 0 477.359 4.772 40 30 JJEBRN Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1 ZINC000012017565 555885252 /nfs/dbraw/zinc/88/52/52/555885252.db2.gz DWFDEZFISNNQOH-TZRRMPRUSA-N 0 0 469.566 4.858 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000015227510 555887525 /nfs/dbraw/zinc/88/75/25/555887525.db2.gz QYVLVDOQHQWPMQ-SLHJDRLVSA-N 0 0 490.335 4.768 40 30 JJEBRN Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(C(C)C)cc2)s/c1=C(/C#N)C(=O)NC1CCCCC1 ZINC000012565394 556062367 /nfs/dbraw/zinc/06/23/67/556062367.db2.gz SRENCVFKJSVWGX-QCXNKYRASA-N 0 0 499.680 4.591 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 ZINC000015919820 556067276 /nfs/dbraw/zinc/06/72/76/556067276.db2.gz RWMLRWVNMBDSRS-DEOSSOPVSA-N 0 0 456.498 4.981 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccco3)c2c1 ZINC000015920382 556068445 /nfs/dbraw/zinc/06/84/45/556068445.db2.gz YLIJSTYLQOFXCU-RUZDIDTESA-N 0 0 456.498 4.519 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccnc3)c2c1 ZINC000015920444 556068752 /nfs/dbraw/zinc/06/87/52/556068752.db2.gz QWZNQSUCRHTKKR-XMMPIXPASA-N 0 0 471.488 4.532 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccco3)c2c1 ZINC000015920439 556068896 /nfs/dbraw/zinc/06/88/96/556068896.db2.gz RIOLPLMINKXUSA-QHCPKHFHSA-N 0 0 460.461 4.730 40 30 JJEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 ZINC000026119240 556248287 /nfs/dbraw/zinc/24/82/87/556248287.db2.gz QTOLGYOHYRTESL-UHFFFAOYSA-N 0 0 460.621 4.646 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)c(C#N)c1C ZINC000013086531 556286194 /nfs/dbraw/zinc/28/61/94/556286194.db2.gz XGRKKVCQINKVQC-UHFFFAOYSA-N 0 0 477.571 4.774 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)c(C#N)c1C ZINC000013086548 556286466 /nfs/dbraw/zinc/28/64/66/556286466.db2.gz RZGZXHRUZGETGL-UHFFFAOYSA-N 0 0 477.571 4.774 40 30 JJEBRN CCOc1ccc(/N=C/N(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000019594262 556356449 /nfs/dbraw/zinc/35/64/49/556356449.db2.gz PBFAZEDWSYANTN-NLRVBDNBSA-N 0 0 481.574 4.998 40 30 JJEBRN CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882050 556386765 /nfs/dbraw/zinc/38/67/65/556386765.db2.gz JAAJQJDZXBNTHH-GNKBHMEESA-N 0 0 461.581 4.988 40 30 biogenic,in-vitro JJEBRN CN(C)c1ccc(C=[NH+][N-]c2nnc([N-][NH+]=Cc3ccc(N(C)C)cc3)c3ccccc23)cc1 ZINC000031669992 556401536 /nfs/dbraw/zinc/40/15/36/556401536.db2.gz KPNQXYFFSZVEPJ-HJVIKEODSA-N 0 0 452.566 4.654 40 30 JJEBRN COc1ccc(CN=Nc2nnc(N=NCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC ZINC000031670001 556401605 /nfs/dbraw/zinc/40/16/05/556401605.db2.gz JFVDLBPHYMRMFM-XFPKHNAPSA-N 0 0 486.532 4.556 40 30 JJEBRN COc1ccc(/C(C)=N\OC(=O)c2sc3ccccc3c2Cl)cc1CN1CCOCC1 ZINC000031761595 556402931 /nfs/dbraw/zinc/40/29/31/556402931.db2.gz ZNMSXNPXZZDHRU-MYYYXRDXSA-N 0 0 458.967 4.977 40 30 JJEBRN O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1F ZINC000032131440 556432832 /nfs/dbraw/zinc/43/28/32/556432832.db2.gz HXFVBHHQFFGHGR-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)c1 ZINC000032504366 556438575 /nfs/dbraw/zinc/43/85/75/556438575.db2.gz OTYAKZXRQYLDCT-ZLRXHDJFSA-N 0 0 492.622 4.631 40 30 JJEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 ZINC000035442784 560079538 /nfs/dbraw/zinc/07/95/38/560079538.db2.gz DGUJVHSRJKNBMS-HJOGWXRNSA-N 0 0 455.562 4.830 40 30 biogenic,in-vitro JJEBRN CCCCCC(=CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Cc1ccccc1 ZINC000033737315 563110789 /nfs/dbraw/zinc/11/07/89/563110789.db2.gz PGMOOTVWTNCXBW-FEYRPKMCSA-N 0 0 486.594 4.677 40 30 JJEBRN Clc1ccc(Sc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000059514472 569606447 /nfs/dbraw/zinc/60/64/47/569606447.db2.gz QPGLMHPYRFYOPP-YZSQISJMSA-N 0 0 496.040 4.559 40 30 JJEBRN C=CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC ZINC000033409192 569625977 /nfs/dbraw/zinc/62/59/77/569625977.db2.gz MYVFEUVFOVAENH-UHFFFAOYSA-N 0 0 461.425 4.516 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1 ZINC000033411308 569626031 /nfs/dbraw/zinc/62/60/31/569626031.db2.gz WSHDNBGTXZIIRB-LSHDLFTRSA-N 0 0 456.793 4.508 40 30 JJEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 ZINC000033655486 569629877 /nfs/dbraw/zinc/62/98/77/569629877.db2.gz KITLVTRBKFQORQ-CQSZACIVSA-N 0 0 457.943 4.809 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000033716400 569631609 /nfs/dbraw/zinc/63/16/09/569631609.db2.gz PQWDBGZGMLJDQM-UHFFFAOYSA-N 0 0 473.525 4.841 40 30 JJEBRN O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1F ZINC000034745554 569655480 /nfs/dbraw/zinc/65/54/80/569655480.db2.gz NZUCXAWLKSPDKV-UHFFFAOYSA-N 0 0 461.489 4.971 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC2C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 ZINC000034745280 569655563 /nfs/dbraw/zinc/65/55/63/569655563.db2.gz VQPNEXXCYXEYOA-YTJFNGROSA-N 0 0 494.573 4.965 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000034868971 569668151 /nfs/dbraw/zinc/66/81/51/569668151.db2.gz GWHLHPUAHWPLBV-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034910410 569671478 /nfs/dbraw/zinc/67/14/78/569671478.db2.gz BTVCTRDLTMGHFH-LJQANCHMSA-N 0 0 477.634 4.865 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)cc1OC ZINC000035147201 569675838 /nfs/dbraw/zinc/67/58/38/569675838.db2.gz OLJBWIBCVQGCOM-VWLOTQADSA-N 0 0 473.525 4.539 40 30 JJEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000035147523 569676135 /nfs/dbraw/zinc/67/61/35/569676135.db2.gz YOQCHUXYTASYBE-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1OC ZINC000035163908 569676259 /nfs/dbraw/zinc/67/62/59/569676259.db2.gz GAEXQMOTYWCWMJ-XMMPIXPASA-N 0 0 479.479 4.803 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035163995 569676417 /nfs/dbraw/zinc/67/64/17/569676417.db2.gz LXKLPQFMLXZQCL-AREMUKBSSA-N 0 0 498.535 4.712 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164932 569676747 /nfs/dbraw/zinc/67/67/47/569676747.db2.gz XOHKBRXDDVSNIC-SANMLTNESA-N 0 0 498.535 4.712 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000035301954 569679860 /nfs/dbraw/zinc/67/98/60/569679860.db2.gz RVOPHEMYOIULPS-INIZCTEOSA-N 0 0 469.998 4.648 40 30 JJEBRN CCOc1ccc2nc(NC(=O)CSc3nc4cc5c(cc4cc3C#N)OCO5)sc2c1 ZINC000035311066 569680178 /nfs/dbraw/zinc/68/01/78/569680178.db2.gz DAKOAUAAIDLDJR-UHFFFAOYSA-N 0 0 464.528 4.574 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 ZINC000035316092 569680567 /nfs/dbraw/zinc/68/05/67/569680567.db2.gz GFYBIZQUIXHVPJ-UFFVCSGVSA-N 0 0 471.218 4.609 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2Cl)cc1Br ZINC000035332381 569681015 /nfs/dbraw/zinc/68/10/15/569681015.db2.gz HDFXSXRZZSMFBW-LSHDLFTRSA-N 0 0 456.793 4.508 40 30 JJEBRN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2cccc(OC)c2)cc1 ZINC000095597859 569727984 /nfs/dbraw/zinc/72/79/84/569727984.db2.gz IEDRJIOPRQEEAM-UHFFFAOYSA-N 0 0 499.615 4.864 40 30 JJEBRN CO/N=C(/c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F)C1=NOCCO1 ZINC000036533692 569776442 /nfs/dbraw/zinc/77/64/42/569776442.db2.gz UFEODZBUAFNAEU-ITYLOYPMSA-N 0 0 458.833 4.565 40 30 JJEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 ZINC000100936805 569776626 /nfs/dbraw/zinc/77/66/26/569776626.db2.gz JUVCWGOWGVBILI-ZOSJIXFGSA-N 0 0 479.023 4.842 40 30 JJEBRN CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973575 569778308 /nfs/dbraw/zinc/77/83/08/569778308.db2.gz BQPQHQZRSADUJY-JZRLHRHGSA-N 0 0 481.643 4.830 40 30 JJEBRN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1 ZINC000036627944 569778958 /nfs/dbraw/zinc/77/89/58/569778958.db2.gz HJBBYISDTUXYEZ-KRWDZBQOSA-N 0 0 466.563 4.776 40 30 JJEBRN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)C1 ZINC000036628073 569779000 /nfs/dbraw/zinc/77/90/00/569779000.db2.gz GTRWTLXYYDPFSB-KDURUIRLSA-N 0 0 464.591 4.516 40 30 JJEBRN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036628860 569779135 /nfs/dbraw/zinc/77/91/35/569779135.db2.gz ZIRXGCILUYCDND-MDZDMXLPSA-N 0 0 453.329 4.986 40 30 JJEBRN N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000036629100 569779280 /nfs/dbraw/zinc/77/92/80/569779280.db2.gz VNNVYCPSWJOUDX-VAWYXSNFSA-N 0 0 493.523 4.669 40 30 JJEBRN C=CCOc1ccc(Br)c(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)c1 ZINC000101602774 569801701 /nfs/dbraw/zinc/80/17/01/569801701.db2.gz YGXIYTUNEZOLOW-UYRXBGFRSA-N 0 0 455.308 4.607 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)S/C1=N/c1ccccc1 ZINC000101634190 569802252 /nfs/dbraw/zinc/80/22/52/569802252.db2.gz VSMFVEOAKLQBDC-YISMEOAQSA-N 0 0 494.354 4.550 40 30 JJEBRN FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@@H]1CCCO1 ZINC000102960900 569830043 /nfs/dbraw/zinc/83/00/43/569830043.db2.gz CZKNMVUFTWNBGV-ZVZFOMAGSA-N 0 0 487.528 4.551 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000040978247 569834848 /nfs/dbraw/zinc/83/48/48/569834848.db2.gz LDYDIUNSRMXRBQ-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103542298 569835967 /nfs/dbraw/zinc/83/59/67/569835967.db2.gz DAAHZPCZVKQFFH-UHFFFAOYSA-N 0 0 460.108 4.872 40 30 JJEBRN Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000106763725 569855672 /nfs/dbraw/zinc/85/56/72/569855672.db2.gz LTHOWGDFPMKMTG-OYKKKHCWSA-N 0 0 484.581 4.528 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC ZINC000106766612 569855694 /nfs/dbraw/zinc/85/56/94/569855694.db2.gz OZHHMDAOICWYLJ-RGEXLXHISA-N 0 0 488.359 4.585 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107633598 569856786 /nfs/dbraw/zinc/85/67/86/569856786.db2.gz JWFXBZZVKXYNQE-QGZVFWFLSA-N 0 0 484.025 4.956 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000107752569 569857271 /nfs/dbraw/zinc/85/72/71/569857271.db2.gz LGQQCXGOLQFPNH-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC ZINC000107787532 569857393 /nfs/dbraw/zinc/85/73/93/569857393.db2.gz MRTFRGHELQDYQU-RGVLZGJSSA-N 0 0 474.485 4.603 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107811000 569857472 /nfs/dbraw/zinc/85/74/72/569857472.db2.gz YEFZDIJYHMWWLF-QGZVFWFLSA-N 0 0 484.025 4.956 40 30 JJEBRN O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccc(F)cc1 ZINC000107959258 569858100 /nfs/dbraw/zinc/85/81/00/569858100.db2.gz CDZCIOXGDFILAK-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000108083381 569858507 /nfs/dbraw/zinc/85/85/07/569858507.db2.gz FWNPFMGUHLMMGW-RBUKOAKNSA-N 0 0 458.628 4.537 40 30 JJEBRN N#Cc1ccccc1COc1c(Br)cc(C(=S)N2CCOCC2)cc1Br ZINC000108079001 569858541 /nfs/dbraw/zinc/85/85/41/569858541.db2.gz JZJPRQOALGMQAU-UHFFFAOYSA-N 0 0 496.224 4.670 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2cccc(OC)c2o1 ZINC000108930321 569859862 /nfs/dbraw/zinc/85/98/62/569859862.db2.gz DPCANEQDHYYJHG-UHFFFAOYSA-N 0 0 479.518 4.833 40 30 JJEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918236 569863302 /nfs/dbraw/zinc/86/33/02/569863302.db2.gz QNQACIGXQHKRNE-CGXMCACTSA-N 0 0 480.653 4.609 40 30 JJEBRN O=[N+]([O-])c1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c(Cl)cc1Cl ZINC000138357972 569865817 /nfs/dbraw/zinc/86/58/17/569865817.db2.gz CSVCQOFZMVMCPV-YXSASFKJSA-N 0 0 463.216 4.557 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170412030 569872742 /nfs/dbraw/zinc/87/27/42/569872742.db2.gz DLYHXVJPARIONR-JOCHJYFZSA-N 0 0 473.953 4.751 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(OCC)c1OCC ZINC000214479618 569876689 /nfs/dbraw/zinc/87/66/89/569876689.db2.gz NABPLPKTYHTSOT-RCCKNPSSSA-N 0 0 466.559 4.888 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000222707774 569889196 /nfs/dbraw/zinc/88/91/96/569889196.db2.gz HWWBOJCLNCYEAG-UHFFFAOYSA-N 0 0 488.660 4.575 40 30 JJEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1 ZINC000222764339 569890506 /nfs/dbraw/zinc/89/05/06/569890506.db2.gz YVOQKXSBYHSACX-UHFFFAOYSA-N 0 0 475.570 4.677 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl ZINC000223027076 569897187 /nfs/dbraw/zinc/89/71/87/569897187.db2.gz WUHAPYKPHCKARR-DEOSSOPVSA-N 0 0 462.977 4.661 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223212484 569903642 /nfs/dbraw/zinc/90/36/42/569903642.db2.gz ORWCPXJDSUWUFQ-RUZDIDTESA-N 0 0 464.968 4.964 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)s1 ZINC000223271941 569905629 /nfs/dbraw/zinc/90/56/29/569905629.db2.gz BINYUJLUPGEOPJ-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl ZINC000223525857 569914582 /nfs/dbraw/zinc/91/45/82/569914582.db2.gz IOLMUKABYLGYCX-AREMUKBSSA-N 0 0 478.976 4.800 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000408593627 569965026 /nfs/dbraw/zinc/96/50/26/569965026.db2.gz CFWOASROGFCEPA-UHFFFAOYSA-N 0 0 494.617 4.956 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000408596040 569966674 /nfs/dbraw/zinc/96/66/74/569966674.db2.gz NBVKPDKXKXWKDA-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)c1 ZINC000408613769 569973525 /nfs/dbraw/zinc/97/35/25/569973525.db2.gz YBCSTDLYNBEYHE-UHFFFAOYSA-N 0 0 450.560 4.648 40 30 JJEBRN C#CCOc1c(I)cc(CNc2ccc(Br)cc2C)cc1OC ZINC000408614145 569973724 /nfs/dbraw/zinc/97/37/24/569973724.db2.gz YVPIFRGJFARUMW-UHFFFAOYSA-N 0 0 486.147 4.995 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000408620173 569977654 /nfs/dbraw/zinc/97/76/54/569977654.db2.gz NETRDYFMQMSRAL-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 ZINC000408627538 569981180 /nfs/dbraw/zinc/98/11/80/569981180.db2.gz NZIOHKQWGLFFNS-UHFFFAOYSA-N 0 0 450.560 4.778 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000225381330 569994103 /nfs/dbraw/zinc/99/41/03/569994103.db2.gz DPGYHUHYNRUWDJ-UHFFFAOYSA-N 0 0 481.024 4.547 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Br)cc1 ZINC000408702376 570022347 /nfs/dbraw/zinc/02/23/47/570022347.db2.gz ANBJIPYRFCYQHD-SFHVURJKSA-N 0 0 464.381 4.904 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408702419 570022564 /nfs/dbraw/zinc/02/25/64/570022564.db2.gz CCXHVOYXSSEBEH-FQEVSTJZSA-N 0 0 458.898 4.642 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000408702643 570022614 /nfs/dbraw/zinc/02/26/14/570022614.db2.gz MTAZGLRVEFXEOM-HXUWFJFHSA-N 0 0 458.352 4.843 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1 ZINC000408702632 570022689 /nfs/dbraw/zinc/02/26/89/570022689.db2.gz MBMXVSMCOYWKCZ-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 ZINC000408722602 570027323 /nfs/dbraw/zinc/02/73/23/570027323.db2.gz LXIUOWZPHGTVCM-FLFQWRMESA-N 0 0 478.417 4.832 40 30 JJEBRN Cc1cc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)ccc1[N+](=O)[O-] ZINC000408727503 570028335 /nfs/dbraw/zinc/02/83/35/570028335.db2.gz QBTRVFUZQXQSEV-WPWMEQJKSA-N 0 0 498.547 4.950 40 30 JJEBRN N#CC1(c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000226003442 570031998 /nfs/dbraw/zinc/03/19/98/570031998.db2.gz ONLJHRBFFRKGNJ-UHFFFAOYSA-N 0 0 494.016 4.767 40 30 JJEBRN CCOc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1OC ZINC000408752559 570034598 /nfs/dbraw/zinc/03/45/98/570034598.db2.gz JXLRGQHPNUSZIX-RQZCQDPDSA-N 0 0 478.324 4.656 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000408755817 570035456 /nfs/dbraw/zinc/03/54/56/570035456.db2.gz WIVZOYFRRKWSPM-ZMOGYAJESA-N 0 0 463.342 4.833 40 30 JJEBRN N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc2)CC1 ZINC000226075466 570036173 /nfs/dbraw/zinc/03/61/73/570036173.db2.gz RUWCXLIQFLBPCB-UHFFFAOYSA-N 0 0 478.401 4.588 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)c([N+](=O)[O-])c1 ZINC000408758519 570036209 /nfs/dbraw/zinc/03/62/09/570036209.db2.gz LRDARQYRRQLKDZ-BUVRLJJBSA-N 0 0 492.469 4.870 40 30 JJEBRN N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 ZINC000226080864 570036496 /nfs/dbraw/zinc/03/64/96/570036496.db2.gz FSFOZDMJGZDGIL-UHFFFAOYSA-N 0 0 490.368 4.878 40 30 JJEBRN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c(Br)c1 ZINC000408761189 570036954 /nfs/dbraw/zinc/03/69/54/570036954.db2.gz CVHUPGVCVQKNPU-DJKKODMXSA-N 0 0 476.199 4.880 40 30 JJEBRN Cc1cc(N=C2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc(C)c1Br ZINC000408761969 570036999 /nfs/dbraw/zinc/03/69/99/570036999.db2.gz IUOUQHYMHYVNSD-OMCISZLKSA-N 0 0 476.308 4.594 40 30 JJEBRN COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2)cc1 ZINC000408762149 570037145 /nfs/dbraw/zinc/03/71/45/570037145.db2.gz CZMZBHWQZQBKCH-HAHDFKILSA-N 0 0 473.554 4.913 40 30 JJEBRN COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1 ZINC000408768160 570038241 /nfs/dbraw/zinc/03/82/41/570038241.db2.gz UJMWCQZRQPBGNG-OPEKNORGSA-N 0 0 460.317 4.909 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408779469 570041077 /nfs/dbraw/zinc/04/10/77/570041077.db2.gz XEDFNJBJOIGRKO-DUBROFONSA-N 0 0 473.392 4.632 40 30 JJEBRN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408784091 570042463 /nfs/dbraw/zinc/04/24/63/570042463.db2.gz SLPOWQGAFZVWQK-JJFYIABZSA-N 0 0 459.335 4.860 40 30 JJEBRN COC(=O)c1cccc(-n2c(C)cc([C@H]3C4=C(NC(C)=C3C(=O)OC)c3ccccc3C4=O)c2C)c1 ZINC000408790667 570043851 /nfs/dbraw/zinc/04/38/51/570043851.db2.gz XPNMLBAHHWFGEU-XMMPIXPASA-N 0 0 482.536 4.622 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000408795734 570044398 /nfs/dbraw/zinc/04/43/98/570044398.db2.gz MLIFUOABDNTAIR-DEOSSOPVSA-N 0 0 468.509 4.564 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C ZINC000408799268 570044942 /nfs/dbraw/zinc/04/49/42/570044942.db2.gz YNDAWXZYOXSDGU-QHCPKHFHSA-N 0 0 469.497 4.744 40 30 JJEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(Nc2cc(Cl)ccc2OC)NC1=O ZINC000408813919 570049846 /nfs/dbraw/zinc/04/98/46/570049846.db2.gz FWNUZKJEHQBYBQ-UHFFFAOYSA-N 0 0 478.775 4.886 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408817235 570050887 /nfs/dbraw/zinc/05/08/87/570050887.db2.gz LAKSGVRVNWSWBF-PDGQHHTCSA-N 0 0 457.349 4.670 40 30 JJEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O ZINC000408820480 570051880 /nfs/dbraw/zinc/05/18/80/570051880.db2.gz WLCOBXHIJZXHKJ-BOPFTXTBSA-N 0 0 460.309 4.814 40 30 JJEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O ZINC000408842861 570053886 /nfs/dbraw/zinc/05/38/86/570053886.db2.gz CLWLHFXMDFYHOF-DXBQKTJJSA-N 0 0 479.602 4.742 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OCC)c(OC)cc1Cl ZINC000408845246 570054356 /nfs/dbraw/zinc/05/43/56/570054356.db2.gz VJVKESYTVOKCJL-OAQYLSRUSA-N 0 0 453.922 4.879 40 30 JJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 ZINC000408880628 570062855 /nfs/dbraw/zinc/06/28/55/570062855.db2.gz GIHOCIUDYXYLTM-MFOYZWKCSA-N 0 0 478.755 4.905 40 30 JJEBRN O=C(Oc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000408883319 570063626 /nfs/dbraw/zinc/06/36/26/570063626.db2.gz SOMDWYJBJKVMGN-WSDLNYQXSA-N 0 0 485.250 4.931 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC ZINC000408883733 570063799 /nfs/dbraw/zinc/06/37/99/570063799.db2.gz UOMAGZDRMWWOOD-PDGQHHTCSA-N 0 0 475.364 4.923 40 30 JJEBRN C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408884890 570064211 /nfs/dbraw/zinc/06/42/11/570064211.db2.gz VXJGSQMBQJUONO-UHFFFAOYSA-N 0 0 454.482 4.843 40 30 JJEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 ZINC000408887912 570064808 /nfs/dbraw/zinc/06/48/08/570064808.db2.gz SBTYYUCQTIONNA-BRJLIKDPSA-N 0 0 470.869 4.716 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C(=O)NC1=S ZINC000408902054 570069150 /nfs/dbraw/zinc/06/91/50/570069150.db2.gz DZOHZQPRKPSFCT-BUVRLJJBSA-N 0 0 489.572 4.625 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000408902334 570069264 /nfs/dbraw/zinc/06/92/64/570069264.db2.gz HNLWFFQFRYTXFD-KGENOOAVSA-N 0 0 497.016 4.859 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)NC1=S ZINC000408903667 570070121 /nfs/dbraw/zinc/07/01/21/570070121.db2.gz VVQSDWQKUOQCIP-OVCLIPMQSA-N 0 0 465.333 4.524 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1O ZINC000408906068 570070713 /nfs/dbraw/zinc/07/07/13/570070713.db2.gz HARKAVHLUDTAGT-JSDDMWTDSA-N 0 0 480.327 4.548 40 30 JJEBRN CCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C)cc1 ZINC000408910744 570072499 /nfs/dbraw/zinc/07/24/99/570072499.db2.gz HRFVVUAEGPDULM-FTJNEJEMSA-N 0 0 466.563 4.754 40 30 JJEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 ZINC000408918304 570076153 /nfs/dbraw/zinc/07/61/53/570076153.db2.gz IVYSFTZLFOBKJN-UXJBYQTMSA-N 0 0 462.332 4.917 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408924806 570078150 /nfs/dbraw/zinc/07/81/50/570078150.db2.gz OLASMRYWUSXZHT-DHRITJCHSA-N 0 0 462.930 4.688 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc12 ZINC000408929713 570079448 /nfs/dbraw/zinc/07/94/48/570079448.db2.gz MVVSRHODPBCETD-LTUYXDACSA-N 0 0 459.571 4.919 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408930576 570079695 /nfs/dbraw/zinc/07/96/95/570079695.db2.gz YYYKUSJFTDSGIE-MGIMXWHHSA-N 0 0 479.602 4.853 40 30 JJEBRN C/N=C1/S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C(=O)N1C ZINC000408930635 570079851 /nfs/dbraw/zinc/07/98/51/570079851.db2.gz ZWLREHSJOOHOLI-GWVBHJPQSA-N 0 0 482.318 4.541 40 30 JJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000408932140 570080343 /nfs/dbraw/zinc/08/03/43/570080343.db2.gz UOBGCGFUJZJSFD-MTDXEUNCSA-N 0 0 459.546 4.608 40 30 JJEBRN CCOC(=O)COc1cc(Br)c(C=NNc2ccc(C(F)(F)F)cc2)cc1OC ZINC000408933087 570080681 /nfs/dbraw/zinc/08/06/81/570080681.db2.gz HIUJVPWFRVAAJZ-VROXFSQNSA-N 0 0 475.261 4.864 40 30 JJEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1F ZINC000408934485 570080986 /nfs/dbraw/zinc/08/09/86/570080986.db2.gz DRNUPMLFYHKKFM-OVCLIPMQSA-N 0 0 481.261 4.724 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)S2)cc1 ZINC000408951583 570084269 /nfs/dbraw/zinc/08/42/69/570084269.db2.gz JEUQIQYGSPRYFY-XDHOZWIPSA-N 0 0 490.965 4.581 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC ZINC000408954176 570084595 /nfs/dbraw/zinc/08/45/95/570084595.db2.gz RRONQNDUNMZFIP-UDWIEESQSA-N 0 0 487.375 4.760 40 30 JJEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000408961532 570086184 /nfs/dbraw/zinc/08/61/84/570086184.db2.gz CSSHDDPFGVBWIS-UWTHTANNSA-N 0 0 496.592 4.879 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)S2)cc1 ZINC000408963608 570086770 /nfs/dbraw/zinc/08/67/70/570086770.db2.gz CSWJGJZZFPTPMV-UDWIEESQSA-N 0 0 451.460 4.764 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)OC ZINC000408966610 570087612 /nfs/dbraw/zinc/08/76/12/570087612.db2.gz PMXCIPGSPOOREE-LICLKQGHSA-N 0 0 481.357 4.836 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)S2)cc1 ZINC000408967352 570087881 /nfs/dbraw/zinc/08/78/81/570087881.db2.gz VDNNOEGDDGDLSN-WSDLNYQXSA-N 0 0 478.530 4.911 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c(C)c1 ZINC000408988451 570093203 /nfs/dbraw/zinc/09/32/03/570093203.db2.gz DMVXZHDGFDUGMG-UYRXBGFRSA-N 0 0 474.571 4.915 40 30 JJEBRN Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 ZINC000408991990 570094313 /nfs/dbraw/zinc/09/43/13/570094313.db2.gz PONNQDOOORWLHU-UYRXBGFRSA-N 0 0 474.571 4.915 40 30 JJEBRN Cc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccc(Cl)cc1Cl ZINC000409005184 570097674 /nfs/dbraw/zinc/09/76/74/570097674.db2.gz DEVMRSSHFKJDAE-RAWMCFOBSA-N 0 0 463.344 4.613 40 30 JJEBRN Cc1ccc(NC(=O)COc2cccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2)cc1C ZINC000409005987 570097920 /nfs/dbraw/zinc/09/79/20/570097920.db2.gz GUDKBSVESZKLPE-IPPBACCNSA-N 0 0 486.597 4.853 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)cc3)S2)cc1 ZINC000409007986 570098441 /nfs/dbraw/zinc/09/84/41/570098441.db2.gz SQBVJXKOFODIHT-HZHRSRAPSA-N 0 0 473.554 4.913 40 30 JJEBRN Cc1ccc(NC(=O)COc2cccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1C ZINC000409008145 570098577 /nfs/dbraw/zinc/09/85/77/570098577.db2.gz UPOBKBSNQMHKQH-CFRMEGHHSA-N 0 0 463.450 4.583 40 30 JJEBRN C=CCSc1nc2ccc(NC(=O)CSc3nnc(NN=C(C)c4ccccn4)[nH]3)cc2s1 ZINC000253476527 570099572 /nfs/dbraw/zinc/09/95/72/570099572.db2.gz YYZALGAZBPJQPD-UHFFFAOYSA-N 0 0 496.647 4.654 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000409015048 570100795 /nfs/dbraw/zinc/10/07/95/570100795.db2.gz AARPSLCIVOHUNY-VCHYOVAHSA-N 0 0 475.314 4.645 40 30 JJEBRN O=S(=O)(N/N=C\c1cccn1-c1cccc(Br)c1)c1ccc2ccccc2c1 ZINC000409015083 570100877 /nfs/dbraw/zinc/10/08/77/570100877.db2.gz YNFVPQYMXVBIPO-HAHDFKILSA-N 0 0 454.349 4.705 40 30 JJEBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409016664 570101352 /nfs/dbraw/zinc/10/13/52/570101352.db2.gz VICVOWHRBLUOJR-QPNANDPSSA-N 0 0 480.542 4.524 40 30 JJEBRN Cc1ccc(NC(=O)COc2cccc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2)cc1C ZINC000409018601 570102082 /nfs/dbraw/zinc/10/20/82/570102082.db2.gz XHZCFBWANPKBSX-QRQIAZFYSA-N 0 0 487.581 4.787 40 30 JJEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 ZINC000409029419 570105537 /nfs/dbraw/zinc/10/55/37/570105537.db2.gz ASBGXKZTUGTJPY-NCAUGAEKSA-N 0 0 453.358 4.985 40 30 JJEBRN CC(C)Oc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000409031546 570105888 /nfs/dbraw/zinc/10/58/88/570105888.db2.gz HGEDZLYQSPLVRS-RREIPUBJSA-N 0 0 470.139 4.858 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O ZINC000409051214 570109917 /nfs/dbraw/zinc/10/99/17/570109917.db2.gz AKGATNZAWCYLJI-UNOMPAQXSA-N 0 0 487.961 4.527 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O ZINC000409053585 570110781 /nfs/dbraw/zinc/11/07/81/570110781.db2.gz NGVDYZBWYDEIST-STZFKDTASA-N 0 0 465.571 4.989 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC ZINC000409054869 570111221 /nfs/dbraw/zinc/11/12/21/570111221.db2.gz GZUSZWAROJEUCC-ZHZULCJRSA-N 0 0 499.972 4.775 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409055554 570111480 /nfs/dbraw/zinc/11/14/80/570111480.db2.gz JEMHYHFFRZMIGA-FYJGNVAPSA-N 0 0 485.533 4.741 40 30 JJEBRN CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O ZINC000409069956 570117803 /nfs/dbraw/zinc/11/78/03/570117803.db2.gz BTFQOMFQGUBELJ-VCHYOVAHSA-N 0 0 490.322 4.798 40 30 JJEBRN CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409070599 570118099 /nfs/dbraw/zinc/11/80/99/570118099.db2.gz CNFMRYIQAMTFID-VCHYOVAHSA-N 0 0 473.348 4.965 40 30 JJEBRN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 ZINC000409074162 570119364 /nfs/dbraw/zinc/11/93/64/570119364.db2.gz SHNIMGIMVHRJGR-UHFFFAOYSA-N 0 0 493.581 4.554 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S1 ZINC000409077518 570120469 /nfs/dbraw/zinc/12/04/69/570120469.db2.gz FUTBWCXJUOJMMX-ZHZULCJRSA-N 0 0 496.541 4.522 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O ZINC000409079109 570120958 /nfs/dbraw/zinc/12/09/58/570120958.db2.gz KFVNGXZBMFZNFI-NDENLUEZSA-N 0 0 496.972 4.748 40 30 JJEBRN CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N ZINC000409083025 570122242 /nfs/dbraw/zinc/12/22/42/570122242.db2.gz NHDQCVGEMLKSML-YTLMXASBSA-N 0 0 480.611 4.916 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)S1 ZINC000409086838 570123391 /nfs/dbraw/zinc/12/33/91/570123391.db2.gz RWRTUZXFTSIZBP-QNGOZBTKSA-N 0 0 465.571 4.922 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)S1 ZINC000409087359 570123642 /nfs/dbraw/zinc/12/36/42/570123642.db2.gz TWDPGVJUDIQFFP-QNGOZBTKSA-N 0 0 465.571 4.922 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C1=O ZINC000409088412 570123894 /nfs/dbraw/zinc/12/38/94/570123894.db2.gz JFCVVXDAVZPZEO-JXMROGBWSA-N 0 0 463.147 4.538 40 30 JJEBRN COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1OC ZINC000409089407 570124318 /nfs/dbraw/zinc/12/43/18/570124318.db2.gz IGVWKWUZKQHGSP-BRJLIKDPSA-N 0 0 469.519 4.826 40 30 JJEBRN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC ZINC000409090066 570124482 /nfs/dbraw/zinc/12/44/82/570124482.db2.gz QEJYZLWJVRKCHQ-PGGKNCGUSA-N 0 0 475.807 4.664 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 ZINC000409092044 570125065 /nfs/dbraw/zinc/12/50/65/570125065.db2.gz XEYQJUGGHAGELO-HMAPJEAMSA-N 0 0 453.564 4.594 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 ZINC000409092966 570125500 /nfs/dbraw/zinc/12/55/00/570125500.db2.gz YFVYBSWXYUFJEB-QNGOZBTKSA-N 0 0 481.570 4.622 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000409094499 570125947 /nfs/dbraw/zinc/12/59/47/570125947.db2.gz FIOFFUKKUHNHFY-FSJBWODESA-N 0 0 457.284 4.786 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O ZINC000409095230 570126343 /nfs/dbraw/zinc/12/63/43/570126343.db2.gz HBTCYAPMWXUAAT-VCHYOVAHSA-N 0 0 457.420 4.526 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O ZINC000409096170 570126665 /nfs/dbraw/zinc/12/66/65/570126665.db2.gz KAFITGKAHPEEHW-WOJGMQOQSA-N 0 0 491.338 4.828 40 30 JJEBRN CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000409097463 570127250 /nfs/dbraw/zinc/12/72/50/570127250.db2.gz GSJPQEXMEBALRS-XOLKAKTPSA-N 0 0 457.983 4.809 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409099153 570127720 /nfs/dbraw/zinc/12/77/20/570127720.db2.gz QPYVYBRZVGDZNY-PGGKNCGUSA-N 0 0 475.807 4.664 40 30 JJEBRN CCOC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409100063 570128018 /nfs/dbraw/zinc/12/80/18/570128018.db2.gz PNMGKKCJEWKFKB-HCBMXOAHSA-N 0 0 480.668 4.904 40 30 JJEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409100625 570128323 /nfs/dbraw/zinc/12/83/23/570128323.db2.gz QWYZUZBRIZHKGV-DHRITJCHSA-N 0 0 469.885 4.505 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000409103503 570129207 /nfs/dbraw/zinc/12/92/07/570129207.db2.gz BYQWDCNLMXXARL-RQZCQDPDSA-N 0 0 475.726 4.611 40 30 JJEBRN CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000409122772 570136465 /nfs/dbraw/zinc/13/64/65/570136465.db2.gz BLAONCNRDNGCTE-UHFFFAOYSA-N 0 0 455.514 4.767 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000409127670 570138691 /nfs/dbraw/zinc/13/86/91/570138691.db2.gz FJHDQOJPGYIAQL-NRFANRHFSA-N 0 0 498.373 4.801 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000409130399 570139923 /nfs/dbraw/zinc/13/99/23/570139923.db2.gz HRICWVBWJOVZLP-MFKUBSTISA-N 0 0 452.514 4.624 40 30 JJEBRN Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Br)cc1 ZINC000409131387 570140305 /nfs/dbraw/zinc/14/03/05/570140305.db2.gz VQDNICSPWDDXMR-UHFFFAOYSA-N 0 0 462.303 4.569 40 30 JJEBRN Cc1cc(I)ccc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 ZINC000261526976 570170502 /nfs/dbraw/zinc/17/05/02/570170502.db2.gz SQIJLVHTKIKHMC-UHFFFAOYSA-N 0 0 477.371 4.866 40 30 JJEBRN CCOc1c(Br)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409135359 570141977 /nfs/dbraw/zinc/14/19/77/570141977.db2.gz YTHQWTCPFNAUSY-YBEGLDIGSA-N 0 0 495.782 4.910 40 30 JJEBRN O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21)NCc1ccco1 ZINC000409135239 570142006 /nfs/dbraw/zinc/14/20/06/570142006.db2.gz TZPGLGRDUUUQMI-UHFFFAOYSA-N 0 0 489.325 4.776 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O ZINC000409136753 570142652 /nfs/dbraw/zinc/14/26/52/570142652.db2.gz ZFPGKGFPFBQAFZ-LICLKQGHSA-N 0 0 477.742 4.769 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000409137680 570143026 /nfs/dbraw/zinc/14/30/26/570143026.db2.gz XXSQGXUECUIQGN-FQEVSTJZSA-N 0 0 487.911 4.531 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000409139745 570144016 /nfs/dbraw/zinc/14/40/16/570144016.db2.gz BTYDEHKAYLQYMN-UHFFFAOYSA-N 0 0 486.484 4.538 40 30 JJEBRN COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1I)CC2 ZINC000409140632 570144332 /nfs/dbraw/zinc/14/43/32/570144332.db2.gz HCOTWADBAAGBFQ-XSFVSMFZSA-N 0 0 486.103 4.570 40 30 JJEBRN CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OCC ZINC000409143496 570145765 /nfs/dbraw/zinc/14/57/65/570145765.db2.gz FIJBEPMAXUDPFL-TUXOLSEKSA-N 0 0 466.537 4.710 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1OC ZINC000409144112 570146017 /nfs/dbraw/zinc/14/60/17/570146017.db2.gz XKCGCJDTHGUBTE-UNOMPAQXSA-N 0 0 489.018 4.940 40 30 JJEBRN C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000409144672 570146192 /nfs/dbraw/zinc/14/61/92/570146192.db2.gz ZNAUCEZGHRZNIM-LEMNQXRHSA-N 0 0 452.576 4.690 40 30 JJEBRN Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 ZINC000409146479 570147169 /nfs/dbraw/zinc/14/71/69/570147169.db2.gz SVNCHVLCXOKCIE-FYJYCOIKSA-N 0 0 488.341 4.968 40 30 JJEBRN CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1 ZINC000409152065 570149370 /nfs/dbraw/zinc/14/93/70/570149370.db2.gz DEESMAVIQCXXKH-LQLRGMOSSA-N 0 0 479.602 4.572 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N ZINC000409153017 570149657 /nfs/dbraw/zinc/14/96/57/570149657.db2.gz KONLKOYRKRSVNO-UNOMPAQXSA-N 0 0 473.348 4.987 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OC ZINC000409152949 570149667 /nfs/dbraw/zinc/14/96/67/570149667.db2.gz LOWZKPIIXHBZDA-VCHYOVAHSA-N 0 0 473.348 4.965 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC ZINC000409155044 570150319 /nfs/dbraw/zinc/15/03/19/570150319.db2.gz LHBOBZVMMCVLAS-KGENOOAVSA-N 0 0 452.532 4.634 40 30 JJEBRN CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)ccc1Cl ZINC000409158258 570151191 /nfs/dbraw/zinc/15/11/91/570151191.db2.gz ODGBGJSEYMUJKZ-RGVLZGJSSA-N 0 0 497.960 4.844 40 30 JJEBRN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c([N+](=O)[O-])c1 ZINC000409159618 570151603 /nfs/dbraw/zinc/15/16/03/570151603.db2.gz OEVBIXLFZLGEIK-SRZZPIQSSA-N 0 0 461.455 4.972 40 30 JJEBRN CCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O ZINC000409166742 570153526 /nfs/dbraw/zinc/15/35/26/570153526.db2.gz GKDAYCIIXIGSSG-RUEJZYPDSA-N 0 0 479.602 4.572 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC ZINC000409168072 570153996 /nfs/dbraw/zinc/15/39/96/570153996.db2.gz LDZASZQLDURXMD-DEDYPNTBSA-N 0 0 452.532 4.552 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000409168766 570154169 /nfs/dbraw/zinc/15/41/69/570154169.db2.gz SKSGDTKROITJEA-GZTJUZNOSA-N 0 0 475.726 4.611 40 30 JJEBRN C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000409190184 570161794 /nfs/dbraw/zinc/16/17/94/570161794.db2.gz MGORZNJVMHBCJY-XDHOZWIPSA-N 0 0 471.351 4.678 40 30 JJEBRN CCOC(=O)c1cc(-c2ccc(CN=Nc3nc(C)cc(COC)c3C#N)o2)ccc1Cl ZINC000409202431 570165914 /nfs/dbraw/zinc/16/59/14/570165914.db2.gz QOAVPHDKOKZFHO-RPPGKUMJSA-N 0 0 452.898 4.944 40 30 JJEBRN C=CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I ZINC000409210267 570169306 /nfs/dbraw/zinc/16/93/06/570169306.db2.gz IZGHCPQIQZFAPD-SMSCYPBYSA-N 0 0 470.376 4.945 40 30 JJEBRN COc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 ZINC000409210830 570169717 /nfs/dbraw/zinc/16/97/17/570169717.db2.gz LDEOGNVYDITGBX-OEAKJJBVSA-N 0 0 476.348 4.985 40 30 JJEBRN FC(F)(F)c1ccccc1-c1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)o1 ZINC000409214784 570171929 /nfs/dbraw/zinc/17/19/29/570171929.db2.gz YEJKZOCRWQFFHG-JFLMPSFJSA-N 0 0 471.487 4.797 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC ZINC000409216926 570173015 /nfs/dbraw/zinc/17/30/15/570173015.db2.gz PTDIHKUXGJRAIK-HPJGCCTDSA-N 0 0 465.413 4.949 40 30 JJEBRN CCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N/c1ccc(OC)cc1 ZINC000409221606 570174719 /nfs/dbraw/zinc/17/47/19/570174719.db2.gz SWGSVKBZODSYTI-BHNJIMPVSA-N 0 0 461.337 4.810 40 30 JJEBRN CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000409225259 570175694 /nfs/dbraw/zinc/17/56/94/570175694.db2.gz KENBABLVEUKKHZ-OOBWJGTRSA-N 0 0 487.629 4.950 40 30 JJEBRN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(N)=O)c(Cl)c1 ZINC000409226037 570175940 /nfs/dbraw/zinc/17/59/40/570175940.db2.gz SJOMSWZRVZACOE-UHFFFAOYSA-N 0 0 491.415 4.831 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409226631 570176075 /nfs/dbraw/zinc/17/60/75/570176075.db2.gz VSEAUJHOCLWXPC-UHFFFAOYSA-N 0 0 486.568 4.722 40 30 JJEBRN O=C(COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1)N1CCOCC1 ZINC000409231803 570178053 /nfs/dbraw/zinc/17/80/53/570178053.db2.gz KUQRFZLRFZTJBS-RWTYZJABSA-N 0 0 499.592 4.733 40 30 JJEBRN N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br ZINC000409232914 570178441 /nfs/dbraw/zinc/17/84/41/570178441.db2.gz JATCXXRFWUDEDE-LPYMAVHISA-N 0 0 488.341 4.993 40 30 JJEBRN COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409237679 570180556 /nfs/dbraw/zinc/18/05/56/570180556.db2.gz KUKPRLVBUPGKGY-UDWIEESQSA-N 0 0 487.375 4.973 40 30 JJEBRN CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000409243354 570182965 /nfs/dbraw/zinc/18/29/65/570182965.db2.gz XYRZTZISQNJGHB-ZVHZXABRSA-N 0 0 467.525 4.937 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3)cc2)C2=C1CCCC2=O ZINC000409259904 570187317 /nfs/dbraw/zinc/18/73/17/570187317.db2.gz HLWKGDDUOZADBE-UHFFFAOYSA-N 0 0 456.542 4.747 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)cc1C ZINC000409260915 570187546 /nfs/dbraw/zinc/18/75/46/570187546.db2.gz YLKBDHFCXHXYMN-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cccc1OC ZINC000408533971 570189217 /nfs/dbraw/zinc/18/92/17/570189217.db2.gz RQRPHIXJDAIKOD-WQRHYEAKSA-N 0 0 458.923 4.588 40 30 JJEBRN CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409277150 570189980 /nfs/dbraw/zinc/18/99/80/570189980.db2.gz AADZKKRHMBPZID-UHFFFAOYSA-N 0 0 479.172 4.765 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000409277145 570189995 /nfs/dbraw/zinc/18/99/95/570189995.db2.gz ZQYWEQPEOCALHK-UHFFFAOYSA-N 0 0 453.420 4.982 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC#N)cc21 ZINC000409277427 570190146 /nfs/dbraw/zinc/19/01/46/570190146.db2.gz AZZAJTISYMDWKJ-UHFFFAOYSA-N 0 0 495.451 4.511 40 30 JJEBRN C=CCOc1ccccc1C=C1SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O ZINC000408535832 570190212 /nfs/dbraw/zinc/19/02/12/570190212.db2.gz XCGLFRKNZSILKE-UNOMPAQXSA-N 0 0 458.333 4.933 40 30 JJEBRN CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409282450 570191571 /nfs/dbraw/zinc/19/15/71/570191571.db2.gz GXNBKNUVQIQTRK-KRWDZBQOSA-N 0 0 492.532 4.565 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC(C)=O)c3)cc21 ZINC000409282815 570191654 /nfs/dbraw/zinc/19/16/54/570191654.db2.gz OBBXPNPMUPVRBC-UHFFFAOYSA-N 0 0 453.454 4.626 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc(OC)c1OC ZINC000409282475 570191677 /nfs/dbraw/zinc/19/16/77/570191677.db2.gz OTVPDZJCBXBHFU-UHFFFAOYSA-N 0 0 455.470 4.718 40 30 JJEBRN CC(C)Oc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cccc1[N+](=O)[O-] ZINC000409282920 570191682 /nfs/dbraw/zinc/19/16/82/570191682.db2.gz PRPMWWUDOGQYLK-UHFFFAOYSA-N 0 0 473.327 4.860 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)CC)c(OC)c1 ZINC000409283613 570191932 /nfs/dbraw/zinc/19/19/32/570191932.db2.gz JRDMGTPPEQVJIJ-AWEZNQCLSA-N 0 0 488.382 4.798 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc4c(cc3C)OCO4)cc21 ZINC000409284014 570192009 /nfs/dbraw/zinc/19/20/09/570192009.db2.gz RZDJDOFRCJHDOH-UHFFFAOYSA-N 0 0 453.454 4.738 40 30 JJEBRN CCOC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1OC ZINC000409284464 570192182 /nfs/dbraw/zinc/19/21/82/570192182.db2.gz RJVQYUVOIDAJLV-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN C=CCOc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409286666 570192752 /nfs/dbraw/zinc/19/27/52/570192752.db2.gz WTMBXQVAAJRJIU-UHFFFAOYSA-N 0 0 477.156 4.677 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(Br)ccc1O ZINC000408545223 570192774 /nfs/dbraw/zinc/19/27/74/570192774.db2.gz ZSGYXQSZFRGQLC-UHFFFAOYSA-N 0 0 479.787 4.983 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 ZINC000409287248 570192872 /nfs/dbraw/zinc/19/28/72/570192872.db2.gz ZQENABGNGLPOCW-UHFFFAOYSA-N 0 0 455.175 4.989 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(C)(C)C ZINC000409287636 570193017 /nfs/dbraw/zinc/19/30/17/570193017.db2.gz XMFAEYKOHYUNQS-UHFFFAOYSA-N 0 0 473.327 4.683 40 30 JJEBRN CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409287655 570193039 /nfs/dbraw/zinc/19/30/39/570193039.db2.gz XPUSTCUDFFNFRC-UHFFFAOYSA-N 0 0 454.442 4.999 40 30 JJEBRN C=CCOc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O ZINC000409290942 570193986 /nfs/dbraw/zinc/19/39/86/570193986.db2.gz VUMUEXOYPCWSOL-UHFFFAOYSA-N 0 0 491.183 4.931 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000409292270 570194287 /nfs/dbraw/zinc/19/42/87/570194287.db2.gz DGQDXMPUHGTBRG-UHFFFAOYSA-N 0 0 468.391 4.881 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)cc1O ZINC000409293000 570194473 /nfs/dbraw/zinc/19/44/73/570194473.db2.gz GKNQVQUQDFGOQR-UHFFFAOYSA-N 0 0 495.171 4.641 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cccc1[N+](=O)[O-] ZINC000409295034 570195062 /nfs/dbraw/zinc/19/50/62/570195062.db2.gz NNDPPMSSAULBCU-UHFFFAOYSA-N 0 0 473.327 4.646 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC)c([N+](=O)[O-])c3)cc21 ZINC000409295151 570195078 /nfs/dbraw/zinc/19/50/78/570195078.db2.gz CYISOVIUGMOIHE-UHFFFAOYSA-N 0 0 470.441 4.617 40 30 JJEBRN COC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1OC ZINC000409295761 570195174 /nfs/dbraw/zinc/19/51/74/570195174.db2.gz FYGZMRKNMYDWSW-QGZVFWFLSA-N 0 0 497.507 4.641 40 30 JJEBRN COC(=O)[C@@H](C)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc21 ZINC000409295820 570195289 /nfs/dbraw/zinc/19/52/89/570195289.db2.gz GELLHTVTQUJNGY-OAHLLOKOSA-N 0 0 495.377 4.853 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1[N+](=O)[O-] ZINC000409296438 570195435 /nfs/dbraw/zinc/19/54/35/570195435.db2.gz ICXIIFWRUJMVTD-UHFFFAOYSA-N 0 0 464.909 4.900 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409296862 570195608 /nfs/dbraw/zinc/19/56/08/570195608.db2.gz JLEDIVOTYSWRMH-KRWDZBQOSA-N 0 0 467.481 4.632 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N ZINC000409297093 570195723 /nfs/dbraw/zinc/19/57/23/570195723.db2.gz VXFYZSYSNPMXAS-UHFFFAOYSA-N 0 0 473.758 4.894 40 30 JJEBRN CC(=O)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl ZINC000409297460 570195837 /nfs/dbraw/zinc/19/58/37/570195837.db2.gz LECUZSJIHZIEQK-UHFFFAOYSA-N 0 0 469.122 4.582 40 30 JJEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000409297911 570195941 /nfs/dbraw/zinc/19/59/41/570195941.db2.gz XZZLGPROCJQEHN-UHFFFAOYSA-N 0 0 496.401 4.798 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCOCC4)cc3C)cc21 ZINC000409298575 570196064 /nfs/dbraw/zinc/19/60/64/570196064.db2.gz OSLZJIJKJFIIBO-UHFFFAOYSA-N 0 0 494.551 4.846 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC(=O)OC(C)C ZINC000409298937 570196176 /nfs/dbraw/zinc/19/61/76/570196176.db2.gz OKCRHIONODEITQ-UHFFFAOYSA-N 0 0 477.561 4.665 40 30 JJEBRN COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409299443 570196271 /nfs/dbraw/zinc/19/62/71/570196271.db2.gz QEZJPFQCZUFYGM-UHFFFAOYSA-N 0 0 468.391 4.881 40 30 JJEBRN C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409300442 570196530 /nfs/dbraw/zinc/19/65/30/570196530.db2.gz WRGPRLTWZTYZIE-UHFFFAOYSA-N 0 0 476.758 4.967 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OCC#N ZINC000409303021 570197257 /nfs/dbraw/zinc/19/72/57/570197257.db2.gz FSDDURRMYSYLBL-UHFFFAOYSA-N 0 0 483.366 4.640 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC ZINC000409304040 570197497 /nfs/dbraw/zinc/19/74/97/570197497.db2.gz JCKXKSFPCNEBMO-CYBMUJFWSA-N 0 0 473.327 4.689 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)cc3)cc21 ZINC000409306063 570198025 /nfs/dbraw/zinc/19/80/25/570198025.db2.gz PBCXUTLDZKYECC-UHFFFAOYSA-N 0 0 453.454 4.626 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OC(C)=O)cc21 ZINC000409306851 570198108 /nfs/dbraw/zinc/19/81/08/570198108.db2.gz QXPYSAJSWUAJGV-UHFFFAOYSA-N 0 0 453.454 4.626 40 30 JJEBRN C=CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409308436 570198709 /nfs/dbraw/zinc/19/87/09/570198709.db2.gz YKSKMVLJYTVTIB-UHFFFAOYSA-N 0 0 486.366 4.747 40 30 JJEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N ZINC000409312217 570199369 /nfs/dbraw/zinc/19/93/69/570199369.db2.gz KEWPOPQTJSPDDK-HNNXBMFYSA-N 0 0 482.382 4.523 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409314169 570199718 /nfs/dbraw/zinc/19/97/18/570199718.db2.gz FHAADOSZILUHJH-UHFFFAOYSA-N 0 0 457.347 4.733 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC ZINC000409318574 570200636 /nfs/dbraw/zinc/20/06/36/570200636.db2.gz WXEQMVAGSFKDGZ-UHFFFAOYSA-N 0 0 473.327 4.691 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409319352 570200875 /nfs/dbraw/zinc/20/08/75/570200875.db2.gz DWYHLVIMAWYOGG-UHFFFAOYSA-N 0 0 473.758 4.940 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)cc2c1OCO2 ZINC000409321146 570201243 /nfs/dbraw/zinc/20/12/43/570201243.db2.gz GTJXRFBITSLAQU-UHFFFAOYSA-N 0 0 484.350 4.826 40 30 JJEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)cc1 ZINC000409326483 570202316 /nfs/dbraw/zinc/20/23/16/570202316.db2.gz KRUTZKQSSNGXCP-UHFFFAOYSA-N 0 0 498.377 4.641 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cccc1OC ZINC000409327369 570202540 /nfs/dbraw/zinc/20/25/40/570202540.db2.gz SQNTXSJDKANTCC-CQSZACIVSA-N 0 0 458.356 4.962 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 ZINC000408565506 570203337 /nfs/dbraw/zinc/20/33/37/570203337.db2.gz CCPLCBKDAVHKBH-IBGZPJMESA-N 0 0 491.342 4.599 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl ZINC000408566697 570203868 /nfs/dbraw/zinc/20/38/68/570203868.db2.gz FZFBPWKZJVYDMX-FQEVSTJZSA-N 0 0 460.943 4.913 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC ZINC000408570981 570204637 /nfs/dbraw/zinc/20/46/37/570204637.db2.gz MNLNFWCJCUONJA-QFIPXVFZSA-N 0 0 454.552 4.958 40 30 JJEBRN C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC ZINC000408572985 570205058 /nfs/dbraw/zinc/20/50/58/570205058.db2.gz SADTUXAHPFIKGZ-FQEVSTJZSA-N 0 0 472.954 4.668 40 30 JJEBRN CCOC(=O)c1sc(NC(=S)NC(=O)C=Cc2ccc(-c3ccccc3)o2)c(C#N)c1C ZINC000408573834 570205292 /nfs/dbraw/zinc/20/52/92/570205292.db2.gz ORGORNMOPQXCDE-ZRDIBKRKSA-N 0 0 465.556 4.891 40 30 JJEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC ZINC000408576116 570205837 /nfs/dbraw/zinc/20/58/37/570205837.db2.gz XICOJUFJWQJPGF-HXUWFJFHSA-N 0 0 460.943 4.913 40 30 JJEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccn4)o3)sc2C1 ZINC000408580438 570206590 /nfs/dbraw/zinc/20/65/90/570206590.db2.gz BUQFZIJITVVKSV-ZDUSSCGKSA-N 0 0 453.593 4.947 40 30 JJEBRN COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000408590293 570209015 /nfs/dbraw/zinc/20/90/15/570209015.db2.gz OPBZOZDMCYJFBZ-DSTAISPBSA-N 0 0 472.928 4.583 40 30 JJEBRN COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)cc1 ZINC000030880682 291546183 /nfs/dbraw/zinc/54/61/83/291546183.db2.gz FHJRZGCUZGJJOE-KLJDGLGGSA-N 0 0 473.617 4.858 40 30 biogenic,in-vitro JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F ZINC000004762020 194396086 /nfs/dbraw/zinc/39/60/86/194396086.db2.gz UCECTPQPSJGOAW-XFEAKLGESA-N 0 0 469.553 4.705 40 30 JJEBRN CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004761745 194396106 /nfs/dbraw/zinc/39/61/06/194396106.db2.gz QMDFOIWFTNPYNG-XPEQFSOGSA-N 0 0 495.616 4.964 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000004765413 194396898 /nfs/dbraw/zinc/39/68/98/194396898.db2.gz MNEBSHCWBGSCNJ-YRSQORNKSA-N 0 0 473.569 4.918 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000004764960 194396926 /nfs/dbraw/zinc/39/69/26/194396926.db2.gz OPWQPYNFLDJXTE-OTPBECDQSA-N 0 0 471.981 4.829 40 30 JJEBRN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c(F)c1 ZINC000008832592 194486683 /nfs/dbraw/zinc/48/66/83/194486683.db2.gz VDXYHUTVYYHPPT-UHFFFAOYSA-N 0 0 468.941 4.627 40 30 JJEBRN O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccnc1Cl ZINC000012654104 195077277 /nfs/dbraw/zinc/07/72/77/195077277.db2.gz IMXSXIGNFRINLI-ZZIIXHQDSA-N 0 0 495.004 4.517 40 30 JJEBRN C/N=C1/S/C(=C\c2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)N1C ZINC000059105057 195388609 /nfs/dbraw/zinc/38/86/09/195388609.db2.gz GFBNEVRDSUHWJD-BQDZKJHTSA-N 0 0 482.318 4.541 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc2ccccc21 ZINC000059139882 195392861 /nfs/dbraw/zinc/39/28/61/195392861.db2.gz BHRIAAOXNPTNLN-UHFFFAOYSA-N 0 0 456.567 4.746 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc2ccccc2c1 ZINC000059139962 195393028 /nfs/dbraw/zinc/39/30/28/195393028.db2.gz BGHWJFQQLKFFOI-UHFFFAOYSA-N 0 0 486.593 4.755 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000059176559 195393641 /nfs/dbraw/zinc/39/36/41/195393641.db2.gz GHYYYUXBMJGGBF-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN COc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1I ZINC000059224023 195395151 /nfs/dbraw/zinc/39/51/51/195395151.db2.gz MSCHOKAMXDHOGD-YVLHZVERSA-N 0 0 464.328 4.808 40 30 JJEBRN C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccc(C)cc2)=N1 ZINC000062750969 195430890 /nfs/dbraw/zinc/43/08/90/195430890.db2.gz MJMCEVAPGCQUFQ-UHFFFAOYSA-N 0 0 473.396 4.679 40 30 JJEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(I)cc1 ZINC000102406180 130126839 /nfs/dbraw/zinc/12/68/39/130126839.db2.gz RWZMVTWKHAVFPQ-JOJWKMGHSA-N 0 0 499.761 4.535 40 30 JJEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000102405743 130126856 /nfs/dbraw/zinc/12/68/56/130126856.db2.gz PSWSSYPUWKEDRC-JOJWKMGHSA-N 0 0 452.761 4.693 40 30 JJEBRN C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2 ZINC000012498868 518463425 /nfs/dbraw/zinc/46/34/25/518463425.db2.gz IQDIJKORCNOCPE-OEAKJJBVSA-N 0 0 454.533 4.814 40 30 JJEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020595604 518852398 /nfs/dbraw/zinc/85/23/98/518852398.db2.gz BGMYDFQUWKVCSE-FQEVSTJZSA-N 0 0 488.009 4.654 40 30 JJEBRN C=CCOC(=O)[C@H]1[C@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl ZINC000008613446 518977930 /nfs/dbraw/zinc/97/79/30/518977930.db2.gz CJKWEXMFQPNNTL-ZIIBWEGUSA-N 0 0 468.975 4.523 40 30 JJEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 ZINC000010693681 519053128 /nfs/dbraw/zinc/05/31/28/519053128.db2.gz AZEXGAYMWUNWLK-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC ZINC000015009350 519124275 /nfs/dbraw/zinc/12/42/75/519124275.db2.gz PTPADPIDMRMLRF-SRZZPIQSSA-N 0 0 498.670 4.881 40 30 JJEBRN C=CCn1c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2c2ccccc2c1=O ZINC000003296010 519273797 /nfs/dbraw/zinc/27/37/97/519273797.db2.gz IDEKZVXDYBYBDM-LBPRGKRZSA-N 0 0 474.373 4.656 40 30 JJEBRN CC(C)CCOc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000022607031 519674993 /nfs/dbraw/zinc/67/49/93/519674993.db2.gz BIFBDHOCMJONIK-QFIPXVFZSA-N 0 0 462.594 4.750 40 30 JJEBRN CCCC1=C(C(=O)OCC)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037392 519893619 /nfs/dbraw/zinc/89/36/19/519893619.db2.gz KLZFHBOXQSQEFN-SSKFGXFMSA-N 0 0 494.613 4.637 40 30 JJEBRN CCCCC(=O)ONC(=N)c1nc(N(CC)c2ccccc2)nc(N(CC)c2ccccc2)n1 ZINC000012419591 519915339 /nfs/dbraw/zinc/91/53/39/519915339.db2.gz CRIBMCVKDDRHOT-UHFFFAOYSA-N 0 0 461.570 4.541 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002074415 520207466 /nfs/dbraw/zinc/20/74/66/520207466.db2.gz APNRFDYJMXXXFT-AFMDSPMNSA-N 0 0 477.557 4.724 40 30 JJEBRN CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(Br)c1O ZINC000009296005 520631047 /nfs/dbraw/zinc/63/10/47/520631047.db2.gz NMHYWHRKEYOXST-QIHNDPBESA-N 0 0 491.363 4.574 40 30 JJEBRN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1O ZINC000016688124 520649228 /nfs/dbraw/zinc/64/92/28/520649228.db2.gz GOYSTUDUTJVFCN-FSJBWODESA-N 0 0 498.215 4.899 40 30 JJEBRN CCOc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004763230 521265806 /nfs/dbraw/zinc/26/58/06/521265806.db2.gz OVJPPXCLWMJCQJ-LAMXGVLKSA-N 0 0 495.616 4.964 40 30 JJEBRN CCOC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009313202 521349283 /nfs/dbraw/zinc/34/92/83/521349283.db2.gz HCYYIRCJIHTTLP-GRSOWLQASA-N 0 0 473.529 4.651 40 30 JJEBRN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C2CC2)cc1 ZINC000015306363 521464213 /nfs/dbraw/zinc/46/42/13/521464213.db2.gz DDOVOXDVIYJQCG-HGFVNXKRSA-N 0 0 471.966 4.639 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)c(C#N)c1C ZINC000014186424 521613040 /nfs/dbraw/zinc/61/30/40/521613040.db2.gz LFWKVYJUGSLRAB-UHFFFAOYSA-N 0 0 482.587 4.610 40 30 JJEBRN COc1ccc(/C=N\N=c2/scc(-c3ccccc3)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000016804896 523458141 /nfs/dbraw/zinc/45/81/41/523458141.db2.gz GUCCMMFGRRFPEH-YIFHEHHFSA-N 0 0 495.608 4.947 40 30 JJEBRN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000033538883 523468539 /nfs/dbraw/zinc/46/85/39/523468539.db2.gz ZQSZTGBBMQYRAO-JCMHNJIXSA-N 0 0 459.527 4.604 40 30 JJEBRN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br ZINC000022573176 523681789 /nfs/dbraw/zinc/68/17/89/523681789.db2.gz NRXLWXASDVLUOL-JTQLQIEISA-N 0 0 464.410 4.642 40 30 JJEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1OC ZINC000020196213 524017334 /nfs/dbraw/zinc/01/73/34/524017334.db2.gz UVQOSOKGUJZVRX-AFUMVMLFSA-N 0 0 489.357 4.840 40 30 JJEBRN C[C@@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000009331169 524302097 /nfs/dbraw/zinc/30/20/97/524302097.db2.gz GUUJHPDRNDMCKM-KYEBPLPYSA-N 0 0 466.500 4.621 40 30 JJEBRN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000015305005 524591960 /nfs/dbraw/zinc/59/19/60/524591960.db2.gz RHXXUSYOBNYNLN-XOFWUJAUSA-N 0 0 463.534 4.995 40 30 JJEBRN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000006077333 524744809 /nfs/dbraw/zinc/74/48/09/524744809.db2.gz DGTIXHCMUSFQSI-CRICUBBOSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000006137167 525216643 /nfs/dbraw/zinc/21/66/43/525216643.db2.gz OPZVWKBIPOKMKS-RUZDIDTESA-N 0 0 476.573 4.955 40 30 JJEBRN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@@H]2C(=O)Nc2ccccc2)cc1 ZINC000015105930 525273509 /nfs/dbraw/zinc/27/35/09/525273509.db2.gz UELGRYBRMVCZON-GSDHBNRESA-N 0 0 454.526 4.818 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789451 525314027 /nfs/dbraw/zinc/31/40/27/525314027.db2.gz LCQSFBJILFXLLD-RDMUGKFJSA-N 0 0 465.638 4.784 40 30 JJEBRN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000022564620 526215494 /nfs/dbraw/zinc/21/54/94/526215494.db2.gz UNZMDFBLMIJNJO-CYBMUJFWSA-N 0 0 457.621 4.915 40 30 JJEBRN N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 ZINC000012847043 526464598 /nfs/dbraw/zinc/46/45/98/526464598.db2.gz LPENBAUXEGFUGN-UTKZUKDTSA-N 0 0 483.450 4.981 40 30 JJEBRN O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCS/C1=N\c1ccccc1 ZINC000003297008 526776465 /nfs/dbraw/zinc/77/64/65/526776465.db2.gz AIBXWCJDNQXABW-QPLCGJKRSA-N 0 0 477.611 4.705 40 30 JJEBRN O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)Nc1ccc(C(F)(F)F)cc1 ZINC000020436758 527050324 /nfs/dbraw/zinc/05/03/24/527050324.db2.gz OUOLUQRBMFRLSZ-NUGSKGIGSA-N 0 0 499.316 4.763 40 30 JJEBRN O=S(=O)(c1ccc(NN=Cc2ccccc2O)cc1)c1ccc(NN=Cc2ccccc2O)cc1 ZINC000004721637 527276060 /nfs/dbraw/zinc/27/60/60/527276060.db2.gz CVWGODKXKINHNQ-HJVIKEODSA-N 0 0 486.553 4.823 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000000781314 553779544 /nfs/dbraw/zinc/77/95/44/553779544.db2.gz JTVBLOUBEGUSPX-CRICUBBOSA-N 0 0 451.519 4.530 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(O)c2)cc1OC ZINC000000838720 553792817 /nfs/dbraw/zinc/79/28/17/553792817.db2.gz MYUQNEQYJJJKPW-SIBVEZHUSA-N 0 0 477.557 4.723 40 30 JJEBRN C=C(C)Cn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 ZINC000000909649 553840982 /nfs/dbraw/zinc/84/09/82/553840982.db2.gz BOGQYDCIVYIOPK-UHFFFAOYSA-N 0 0 451.617 4.594 40 30 JJEBRN COc1ccc2cc(C)c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)n3c2c1 ZINC000000928400 553866121 /nfs/dbraw/zinc/86/61/21/553866121.db2.gz GJEDVAPMNWRRSY-UHFFFAOYSA-N 0 0 463.588 4.742 40 30 JJEBRN O=C1c2ccccc2C(=O)C(NCCCCCCNC2=C(Cl)C(=O)c3ccccc3C2=O)=C1Cl ZINC000001697060 553983168 /nfs/dbraw/zinc/98/31/68/553983168.db2.gz PLWFXPZIFGWMIB-UHFFFAOYSA-N 0 0 497.378 4.785 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002074417 554023877 /nfs/dbraw/zinc/02/38/77/554023877.db2.gz APNRFDYJMXXXFT-NIYFSFCBSA-N 0 0 477.557 4.724 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(C)o2)cc1OC ZINC000006407798 554534216 /nfs/dbraw/zinc/53/42/16/554534216.db2.gz UDVDKKBIUSEXAD-QYBDOPJKSA-N 0 0 465.546 4.918 40 30 JJEBRN Cc1ccc(C)c(-n2c3nnc(S[C@@H](C)C(=O)Nc4cccc(C#N)c4)n3c3ccccc3c2=O)c1 ZINC000009558708 555351616 /nfs/dbraw/zinc/35/16/16/555351616.db2.gz UTKVCHXZCKFGTG-SFHVURJKSA-N 0 0 494.580 4.641 40 30 JJEBRN C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(CC)cc1 ZINC000013505970 555468815 /nfs/dbraw/zinc/46/88/15/555468815.db2.gz CVACAUJFUOTMNI-SANMLTNESA-N 0 0 462.615 4.934 40 30 JJEBRN C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(CC)cc1 ZINC000013505969 555468817 /nfs/dbraw/zinc/46/88/17/555468817.db2.gz CVACAUJFUOTMNI-AREMUKBSSA-N 0 0 462.615 4.934 40 30 JJEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000019898537 555534007 /nfs/dbraw/zinc/53/40/07/555534007.db2.gz HSJHNHNJVAPOEW-DWXRJYCRSA-N 0 0 497.613 4.707 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000020058848 555622292 /nfs/dbraw/zinc/62/22/92/555622292.db2.gz BZRWODFHRRDCOO-BCHFMIIMSA-N 0 0 469.541 4.992 40 30 JJEBRN CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC ZINC000010119120 555629543 /nfs/dbraw/zinc/62/95/43/555629543.db2.gz TWOYBLLHMLFEEG-WYMPLXKRSA-N 0 0 469.763 4.567 40 30 JJEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000013842018 555631475 /nfs/dbraw/zinc/63/14/75/555631475.db2.gz ZSYSQZXPIJSWIP-UHFFFAOYSA-N 0 0 458.971 4.826 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000013845589 555633686 /nfs/dbraw/zinc/63/36/86/555633686.db2.gz LLFWIARPWURYFW-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c(C)c1 ZINC000013879438 555638003 /nfs/dbraw/zinc/63/80/03/555638003.db2.gz NERSIKIPZNYMMC-UHFFFAOYSA-N 0 0 467.620 4.554 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccco1 ZINC000014060077 555675320 /nfs/dbraw/zinc/67/53/20/555675320.db2.gz UXVNYEGUOAGVGP-UHFFFAOYSA-N 0 0 472.592 4.572 40 30 JJEBRN CCOc1ccc(-c2n[nH]c(=O)c(N=C(C)NN=NC)c2[C@@H](C)c2ccc(O)c(OC)c2)cc1 ZINC000010295974 555675540 /nfs/dbraw/zinc/67/55/40/555675540.db2.gz HJGJHBVHFHYJIO-AWEZNQCLSA-N 0 0 464.526 4.941 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1 ZINC000014067696 555676542 /nfs/dbraw/zinc/67/65/42/555676542.db2.gz DFVWTQMFRRPSJJ-UHFFFAOYSA-N 0 0 482.631 4.979 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)nnc1-c1cccnc1 ZINC000020161266 555677341 /nfs/dbraw/zinc/67/73/41/555677341.db2.gz ATMVWEGIYVBTPP-UHFFFAOYSA-N 0 0 487.408 4.629 40 30 JJEBRN C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 ZINC000010334047 555689465 /nfs/dbraw/zinc/68/94/65/555689465.db2.gz QQNRVWHCVVEOPU-UHFFFAOYSA-N 0 0 454.523 4.609 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000014126844 555697362 /nfs/dbraw/zinc/69/73/62/555697362.db2.gz ZREDIMWCVWTEFO-UHFFFAOYSA-N 0 0 480.590 4.567 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014126860 555697378 /nfs/dbraw/zinc/69/73/78/555697378.db2.gz FDYDOGXDSOIWBI-UHFFFAOYSA-N 0 0 487.969 4.952 40 30 JJEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000014133302 555701014 /nfs/dbraw/zinc/70/10/14/555701014.db2.gz LVZQFQIRXULIMN-UHFFFAOYSA-N 0 0 473.396 4.845 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000014133352 555701264 /nfs/dbraw/zinc/70/12/64/555701264.db2.gz XUWNCOQJZAGHLL-UHFFFAOYSA-N 0 0 480.590 4.648 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 ZINC000014133467 555701800 /nfs/dbraw/zinc/70/18/00/555701800.db2.gz LFUAJXWIDPVKAS-UHFFFAOYSA-N 0 0 494.617 4.956 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014133411 555701843 /nfs/dbraw/zinc/70/18/43/555701843.db2.gz BHJITPQXVRYLQD-UHFFFAOYSA-N 0 0 465.604 4.946 40 30 JJEBRN CNC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(Cl)cc2)C1=O ZINC000020220208 555716858 /nfs/dbraw/zinc/71/68/58/555716858.db2.gz OTBBCJWEIWGVFZ-KOBRTSCRSA-N 0 0 469.916 4.669 40 30 JJEBRN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000020236218 555729462 /nfs/dbraw/zinc/72/94/62/555729462.db2.gz CWWZERFEBAJLFH-UHFFFAOYSA-N 0 0 483.977 4.557 40 30 JJEBRN C=CCOc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 ZINC000014397254 555802856 /nfs/dbraw/zinc/80/28/56/555802856.db2.gz QBLNRURAKWXZIO-UHFFFAOYSA-N 0 0 457.379 4.743 40 30 JJEBRN CCOc1ccc([C@H]2NC(=Nc3nc4ccccc4o3)Nc3c4ccccc4[nH]c(=O)c32)cc1 ZINC000022531833 555932141 /nfs/dbraw/zinc/93/21/41/555932141.db2.gz XPLMZOJAEUHDNN-JOCHJYFZSA-N 0 0 451.486 4.860 40 30 JJEBRN N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 ZINC000015675950 555935409 /nfs/dbraw/zinc/93/54/09/555935409.db2.gz IFOCHSBNFBUVGU-QHCPKHFHSA-N 0 0 461.485 4.816 40 30 biogenic,in-vitro JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000022564934 555935625 /nfs/dbraw/zinc/93/56/25/555935625.db2.gz BPYZMIGGVFXQGX-VBKZILBWSA-N 0 0 458.415 4.860 40 30 JJEBRN COc1cccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c1 ZINC000012529324 555998937 /nfs/dbraw/zinc/99/89/37/555998937.db2.gz YLXWOXPYFNLBHG-JJIBRWJFSA-N 0 0 468.535 4.857 40 30 JJEBRN CC(N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000012530835 556000922 /nfs/dbraw/zinc/00/09/22/556000922.db2.gz POZBMPVTKWUAKP-DHRITJCHSA-N 0 0 482.440 4.521 40 30 JJEBRN COc1ccccc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000012562596 556056834 /nfs/dbraw/zinc/05/68/34/556056834.db2.gz AEZMLOFLPNZNQO-LPYMAVHISA-N 0 0 460.899 4.504 40 30 JJEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000012564236 556059891 /nfs/dbraw/zinc/05/98/91/556059891.db2.gz VUNLOKQNCWXZPX-OGCOBRASSA-N 0 0 494.573 4.965 40 30 JJEBRN N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(F)cc2F)cc1 ZINC000012564366 556060129 /nfs/dbraw/zinc/06/01/29/556060129.db2.gz VFAAEBXRISYVSY-GSYLRKHKSA-N 0 0 487.491 4.812 40 30 JJEBRN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920289 556067594 /nfs/dbraw/zinc/06/75/94/556067594.db2.gz XPPJREYGZLGRSL-DEOSSOPVSA-N 0 0 461.514 4.680 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)cc1OC ZINC000015920274 556067600 /nfs/dbraw/zinc/06/76/00/556067600.db2.gz FVBNPCREKSWBJC-HXUWFJFHSA-N 0 0 455.557 4.648 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@@H]3c3ccco3)c2c1 ZINC000015920317 556067820 /nfs/dbraw/zinc/06/78/20/556067820.db2.gz GLBYJUISTDISDI-UBWSOHEKSA-N 0 0 468.509 4.990 40 30 JJEBRN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920323 556067871 /nfs/dbraw/zinc/06/78/71/556067871.db2.gz GMJJNUUYQSUGDX-DEOSSOPVSA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccco3)c2c1 ZINC000015920440 556068721 /nfs/dbraw/zinc/06/87/21/556068721.db2.gz RIOLPLMINKXUSA-HSZRJFAPSA-N 0 0 460.461 4.730 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccn3)c2c1 ZINC000015920438 556068810 /nfs/dbraw/zinc/06/88/10/556068810.db2.gz ZUCLBGCNQTVHNZ-RUZDIDTESA-N 0 0 467.525 4.701 40 30 JJEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)cc1 ZINC000015920464 556069094 /nfs/dbraw/zinc/06/90/94/556069094.db2.gz YJKXIDCCMQXQMS-SANMLTNESA-N 0 0 497.551 4.791 40 30 JJEBRN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(F)cc3)o2)cc1 ZINC000025968207 556239453 /nfs/dbraw/zinc/23/94/53/556239453.db2.gz GVGCEYSCUXBJLZ-KSEXSDGBSA-N 0 0 460.385 4.510 40 30 JJEBRN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000013080573 556278405 /nfs/dbraw/zinc/27/84/05/556278405.db2.gz RTRORQVJAQQTLF-NIYFSFCBSA-N 0 0 469.541 4.992 40 30 JJEBRN C=CCN1C(=O)[C@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=Cc1ccc(N(C)C)cc1 ZINC000027460839 556278617 /nfs/dbraw/zinc/27/86/17/556278617.db2.gz TUYKFUHKRFOVFR-NXPXPATQSA-N 0 0 474.630 4.724 40 30 JJEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2Cl)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063802 556282206 /nfs/dbraw/zinc/28/22/06/556282206.db2.gz UIZPOEDDKUCHAQ-UHFFFAOYSA-N 0 0 464.932 4.808 40 30 JJEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063780 556282218 /nfs/dbraw/zinc/28/22/18/556282218.db2.gz AWNYWIGNUTZUCI-UHFFFAOYSA-N 0 0 464.932 4.808 40 30 JJEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504372 556438607 /nfs/dbraw/zinc/43/86/07/556438607.db2.gz JLWOOTJTYMZFCE-SJPQPCSQSA-N 0 0 492.622 4.631 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634922 556456159 /nfs/dbraw/zinc/45/61/59/556456159.db2.gz ABYHMSIFPMVWRM-WHMVZIQSSA-N 0 0 494.988 4.931 40 30 JJEBRN Fc1ccc(COc2ccccc2CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000059418330 569603186 /nfs/dbraw/zinc/60/31/86/569603186.db2.gz LIAKDQJAIFNOHU-RDRPBHBLSA-N 0 0 499.550 4.616 40 30 JJEBRN CN(C)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br ZINC000059418349 569603269 /nfs/dbraw/zinc/60/32/69/569603269.db2.gz LIENVUPTIBMKQJ-PCLIKHOPSA-N 0 0 495.429 4.880 40 30 JJEBRN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1Cl ZINC000059475034 569604682 /nfs/dbraw/zinc/60/46/82/569604682.db2.gz XNRNRUAFLUDSNN-YDZHTSKRSA-N 0 0 479.372 4.513 40 30 JJEBRN CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(Br)c1OC ZINC000059474907 569604689 /nfs/dbraw/zinc/60/46/89/569604689.db2.gz FMXXLIGQYNOGME-RPPGKUMJSA-N 0 0 479.330 4.738 40 30 JJEBRN C=CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OCC ZINC000059484749 569605221 /nfs/dbraw/zinc/60/52/21/569605221.db2.gz DMRUWPREKIJBRS-MFKUBSTISA-N 0 0 470.367 4.961 40 30 JJEBRN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(O)c1 ZINC000059514412 569606386 /nfs/dbraw/zinc/60/63/86/569606386.db2.gz DVXKBZYGQXPLKK-NLRVBDNBSA-N 0 0 460.586 4.603 40 30 JJEBRN CCOc1c(Br)cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1OC ZINC000059639479 569607366 /nfs/dbraw/zinc/60/73/66/569607366.db2.gz LXIRNCIRXWDTTK-UHFFFAOYSA-N 0 0 462.307 4.650 40 30 JJEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000033381850 569625410 /nfs/dbraw/zinc/62/54/10/569625410.db2.gz JXGKHUADVKPXBR-FSJBWODESA-N 0 0 450.402 4.553 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 ZINC000033600908 569628482 /nfs/dbraw/zinc/62/84/82/569628482.db2.gz OCFDFNAXLZABFD-UHFFFAOYSA-N 0 0 461.374 4.676 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033632952 569629245 /nfs/dbraw/zinc/62/92/45/569629245.db2.gz JOGYQZSABJRIOS-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033744778 569633335 /nfs/dbraw/zinc/63/33/35/569633335.db2.gz SDIKXIHTANUPIS-QGZVFWFLSA-N 0 0 489.576 4.978 40 30 JJEBRN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1Cl ZINC000033927540 569637859 /nfs/dbraw/zinc/63/78/59/569637859.db2.gz GHMWHOPFCNCDSS-FMCGGJTJSA-N 0 0 466.991 4.997 40 30 JJEBRN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(Br)c1OCc1ccccc1 ZINC000033957515 569639457 /nfs/dbraw/zinc/63/94/57/569639457.db2.gz AFTJQLPUITVNHR-QWLUNDMDSA-N 0 0 495.373 4.568 40 30 JJEBRN Clc1cccc(CN=Nc2nc(Nc3cccc4ccccc43)nc(N3CCOCC3)n2)c1 ZINC000034868421 569668135 /nfs/dbraw/zinc/66/81/35/569668135.db2.gz VHSLLVYGNUSALI-QQXSKIMKSA-N 0 0 459.941 4.704 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000035079453 569674330 /nfs/dbraw/zinc/67/43/30/569674330.db2.gz SNEVOFGNOZESQW-KRWDZBQOSA-N 0 0 481.597 4.696 40 30 JJEBRN O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccccc1F ZINC000035087954 569674679 /nfs/dbraw/zinc/67/46/79/569674679.db2.gz IYEXQUTUOBLVQZ-UHFFFAOYSA-N 0 0 460.505 4.544 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147221 569675894 /nfs/dbraw/zinc/67/58/94/569675894.db2.gz YXZIJWRFLUVGTQ-SKZDWMOJSA-N 0 0 499.563 4.933 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035164353 569676577 /nfs/dbraw/zinc/67/65/77/569676577.db2.gz HNBCGHYTFGPSHL-HHHXNRCGSA-N 0 0 482.536 4.632 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035165155 569676897 /nfs/dbraw/zinc/67/68/97/569676897.db2.gz NHXFLYMPAOKFHI-RUZDIDTESA-N 0 0 486.499 4.842 40 30 JJEBRN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)cc2)cc1 ZINC000035165342 569677136 /nfs/dbraw/zinc/67/71/36/569677136.db2.gz GDTWYSROFDCAMQ-AREMUKBSSA-N 0 0 498.535 4.712 40 30 JJEBRN CCCCCN(CC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(O)cc2)c(C)c1 ZINC000035196363 569677990 /nfs/dbraw/zinc/67/79/90/569677990.db2.gz ODOVIFZZYIBTGS-PCLIKHOPSA-N 0 0 456.615 4.867 40 30 JJEBRN C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OCC ZINC000035383709 569686812 /nfs/dbraw/zinc/68/68/12/569686812.db2.gz GYXUERNFMDKOEZ-FMCGGJTJSA-N 0 0 465.731 4.502 40 30 JJEBRN COc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1I ZINC000083320751 569708719 /nfs/dbraw/zinc/70/87/19/569708719.db2.gz MSCHOKAMXDHOGD-LICLKQGHSA-N 0 0 464.328 4.808 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(O)c2)cc1OC ZINC000096901804 569743612 /nfs/dbraw/zinc/74/36/12/569743612.db2.gz MYUQNEQYJJJKPW-AFMDSPMNSA-N 0 0 477.557 4.723 40 30 JJEBRN O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000100286121 569756736 /nfs/dbraw/zinc/75/67/36/569756736.db2.gz ZIYZZLXPAJNZLC-BGABXYSRSA-N 0 0 464.491 4.953 40 30 JJEBRN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100766307 569769305 /nfs/dbraw/zinc/76/93/05/569769305.db2.gz RGHRGTBKBUTSJT-HJOGWXRNSA-N 0 0 469.566 4.858 40 30 JJEBRN CCN(CC)S(=O)(=O)c1cc(/N=C2\c3ccccc3N(Cc3ccccc3)C2=O)ccc1C ZINC000100893274 569774474 /nfs/dbraw/zinc/77/44/74/569774474.db2.gz HFTHQTCISSIMOV-IMVLJIQESA-N 0 0 461.587 4.693 40 30 JJEBRN CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000036628641 569779184 /nfs/dbraw/zinc/77/91/84/569779184.db2.gz PZGNCYXCNJXQHG-MDWZMJQESA-N 0 0 456.546 4.776 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000101317533 569793088 /nfs/dbraw/zinc/79/30/88/569793088.db2.gz GFBSSNSOABNTRK-XUDGMRMMSA-N 0 0 498.670 4.837 40 30 JJEBRN CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000101462151 569798483 /nfs/dbraw/zinc/79/84/83/569798483.db2.gz NNTHBQXGRSDDRA-SFHVURJKSA-N 0 0 451.615 4.662 40 30 JJEBRN CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000101462148 569798503 /nfs/dbraw/zinc/79/85/03/569798503.db2.gz OTWGTCNNBIFFCB-UHFFFAOYSA-N 0 0 481.641 4.978 40 30 JJEBRN CCCCCCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461932 569798525 /nfs/dbraw/zinc/79/85/25/569798525.db2.gz AQGMBKKANGTBOG-OAQYLSRUSA-N 0 0 459.679 4.729 40 30 JJEBRN CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC(F)F)cc1 ZINC000102961951 569830192 /nfs/dbraw/zinc/83/01/92/569830192.db2.gz RPDOEXPXJBYYKR-FGLMDZQVSA-N 0 0 495.523 4.814 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984567 569830477 /nfs/dbraw/zinc/83/04/77/569830477.db2.gz YHYNNFTUUWTGOF-XNDYEZDFSA-N 0 0 453.494 4.621 40 30 JJEBRN C=CCc1ccccc1OCCOc1c(Cl)cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000041078495 569836218 /nfs/dbraw/zinc/83/62/18/569836218.db2.gz RUNCTRXDSNHQJS-AUPYVNFKSA-N 0 0 493.947 4.985 40 30 JJEBRN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O ZINC000104223295 569843333 /nfs/dbraw/zinc/84/33/33/569843333.db2.gz PLQKHNPZPRTISL-QPZBKRECSA-N 0 0 477.601 4.810 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NC2=CCC(N=Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 ZINC000104364349 569845285 /nfs/dbraw/zinc/84/52/85/569845285.db2.gz ZWVOHIFJWGIDRC-KKTFQPMKSA-N 0 0 480.444 4.648 40 30 JJEBRN C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000104384597 569845596 /nfs/dbraw/zinc/84/55/96/569845596.db2.gz FVDBVPYQJSWOTQ-VSALIHFZSA-N 0 0 469.544 4.809 40 30 JJEBRN NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1 ZINC000106358149 569854084 /nfs/dbraw/zinc/85/40/84/569854084.db2.gz TVEYFXFCGSPLFW-QFVKKHJYSA-N 0 0 453.539 4.627 40 30 JJEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000107668757 569856937 /nfs/dbraw/zinc/85/69/37/569856937.db2.gz QOFZMLTZJFRXII-MXAYSNPKSA-N 0 0 469.881 4.825 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cc2cccc(OC)c2o1 ZINC000107704381 569857081 /nfs/dbraw/zinc/85/70/81/569857081.db2.gz CBJAOCVWHJKHTK-UHFFFAOYSA-N 0 0 464.547 4.934 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000107907297 569857869 /nfs/dbraw/zinc/85/78/69/569857869.db2.gz KHAXMJVUHDIHCM-HSZRJFAPSA-N 0 0 493.633 4.639 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000107999126 569858215 /nfs/dbraw/zinc/85/82/15/569858215.db2.gz VIZCPVAVFNJSJW-KRWDZBQOSA-N 0 0 484.025 4.956 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000108948712 569859996 /nfs/dbraw/zinc/85/99/96/569859996.db2.gz AVCFXIMSZRQUPS-ZDUSSCGKSA-N 0 0 491.951 4.618 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 ZINC000110422799 569860801 /nfs/dbraw/zinc/86/08/01/569860801.db2.gz XBUYXCIPEGHCGQ-RGVLZGJSSA-N 0 0 454.617 4.700 40 30 JJEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918922 569863521 /nfs/dbraw/zinc/86/35/21/569863521.db2.gz LENBTNUDRKQRAE-TUOIOMJRSA-N 0 0 464.606 4.596 40 30 JJEBRN O=C(OCCC(F)(F)C(F)(F)Br)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000169795817 569872687 /nfs/dbraw/zinc/87/26/87/569872687.db2.gz POOVAHAZYHUKPW-UHFFFAOYSA-N 0 0 451.026 4.986 40 30 JJEBRN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000197724044 569873764 /nfs/dbraw/zinc/87/37/64/569873764.db2.gz VTLPUDLDDSKBKV-UUYOSTAYSA-N 0 0 473.941 4.570 40 30 JJEBRN COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217732671 569881268 /nfs/dbraw/zinc/88/12/68/569881268.db2.gz METOJSSWHIKPBD-GWJWUGQSSA-N 0 0 488.492 4.778 40 30 JJEBRN CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218237080 569883089 /nfs/dbraw/zinc/88/30/89/569883089.db2.gz VVVGAGBWHPFGKC-CEXWTWQISA-N 0 0 454.773 4.589 40 30 JJEBRN N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C3)cc2)CC1 ZINC000222544995 569885476 /nfs/dbraw/zinc/88/54/76/569885476.db2.gz GCEMMBIMAILGIW-HNNXBMFYSA-N 0 0 478.401 4.588 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 ZINC000223145105 569901014 /nfs/dbraw/zinc/90/10/14/569901014.db2.gz NVIWLQZDHZRJCL-RUZDIDTESA-N 0 0 462.977 4.661 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000223170877 569901916 /nfs/dbraw/zinc/90/19/16/569901916.db2.gz WMJGVBROAYGSSJ-XMMPIXPASA-N 0 0 480.967 4.800 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000223359067 569908595 /nfs/dbraw/zinc/90/85/95/569908595.db2.gz RHLIHGJXDQASCR-UHFFFAOYSA-N 0 0 495.051 4.612 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000223479605 569912752 /nfs/dbraw/zinc/91/27/52/569912752.db2.gz WELJEBJHCHNQGR-UHFFFAOYSA-N 0 0 488.660 4.575 40 30 JJEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl ZINC000223525891 569914595 /nfs/dbraw/zinc/91/45/95/569914595.db2.gz IOLMUKABYLGYCX-SANMLTNESA-N 0 0 478.976 4.800 40 30 JJEBRN COc1cccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)c1 ZINC000223693562 569920192 /nfs/dbraw/zinc/92/01/92/569920192.db2.gz YLBHOKFDRHHIIM-UHFFFAOYSA-N 0 0 457.353 4.573 40 30 JJEBRN CC[C@H](C)Oc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408595906 569966500 /nfs/dbraw/zinc/96/65/00/569966500.db2.gz XSUZYLQKZNBDKA-PUFAJPFRSA-N 0 0 484.290 4.936 40 30 JJEBRN CC[C@@H](C)Oc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408595908 569966531 /nfs/dbraw/zinc/96/65/31/569966531.db2.gz XSUZYLQKZNBDKA-SRRANQMSSA-N 0 0 484.290 4.936 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000408596105 569966592 /nfs/dbraw/zinc/96/65/92/569966592.db2.gz PLUSLPINGJNKCF-UHFFFAOYSA-N 0 0 494.617 4.958 40 30 JJEBRN COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408597443 569967346 /nfs/dbraw/zinc/96/73/46/569967346.db2.gz ZTPPFLMUJSMBNB-XODNFHPESA-N 0 0 467.884 4.928 40 30 JJEBRN COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1C#N ZINC000408599866 569968172 /nfs/dbraw/zinc/96/81/72/569968172.db2.gz NFVRHLDWHIPFFS-UHFFFAOYSA-N 0 0 460.559 4.700 40 30 JJEBRN CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)OC(C)C)c(OC)c2)sc2c1CCCC2 ZINC000408601494 569969176 /nfs/dbraw/zinc/96/91/76/569969176.db2.gz KGPWCHVEOWCNSN-DHRITJCHSA-N 0 0 459.564 4.893 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408602124 569969368 /nfs/dbraw/zinc/96/93/68/569969368.db2.gz CJENGBIMHCLLEY-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN Fc1cccc(Cl)c1COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000408604277 569970317 /nfs/dbraw/zinc/97/03/17/569970317.db2.gz UQMJPKJSPVHWBD-NTFVMDSBSA-N 0 0 495.990 4.890 40 30 JJEBRN C=CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408613600 569973409 /nfs/dbraw/zinc/97/34/09/569973409.db2.gz YQYRNDSJDFKCCB-UHFFFAOYSA-N 0 0 454.264 4.775 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 ZINC000408614238 569973789 /nfs/dbraw/zinc/97/37/89/569973789.db2.gz ABYHFMUWWZLPOL-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 ZINC000408616090 569975277 /nfs/dbraw/zinc/97/52/77/569975277.db2.gz VRLKVRSMAVRSID-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000408616159 569975368 /nfs/dbraw/zinc/97/53/68/569975368.db2.gz WPZRPXLGQOAYLW-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000408618525 569976814 /nfs/dbraw/zinc/97/68/14/569976814.db2.gz JXLNICKKGUZHFJ-UHFFFAOYSA-N 0 0 456.951 4.739 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408619460 569977392 /nfs/dbraw/zinc/97/73/92/569977392.db2.gz MPPBKWOTYUXBMX-UHFFFAOYSA-N 0 0 480.586 4.793 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000408626940 569980900 /nfs/dbraw/zinc/98/09/00/569980900.db2.gz YLDQVVOIFOCVLN-UHFFFAOYSA-N 0 0 486.977 4.747 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000408629502 569981615 /nfs/dbraw/zinc/98/16/15/569981615.db2.gz CFRJTRVOXZNSMT-UHFFFAOYSA-N 0 0 484.549 4.623 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000408702712 570022736 /nfs/dbraw/zinc/02/27/36/570022736.db2.gz PCMCOCAXIPIEKO-FQEVSTJZSA-N 0 0 458.352 4.843 40 30 JJEBRN BrC(=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Cc1ccccc1 ZINC000408720483 570026434 /nfs/dbraw/zinc/02/64/34/570026434.db2.gz QZZUTVPJMQSPNL-KORBYOJDSA-N 0 0 470.419 4.686 40 30 JJEBRN O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(I)ccc1O ZINC000408721233 570026858 /nfs/dbraw/zinc/02/68/58/570026858.db2.gz FQPOHPVAJRJEPA-RIYZIHGNSA-N 0 0 456.692 4.542 40 30 JJEBRN O=S(=O)(c1ccc(/N=C/c2cc3c(cc2Br)OCO3)cc1)N1CCc2ccccc2C1 ZINC000408729921 570028789 /nfs/dbraw/zinc/02/87/89/570028789.db2.gz KXUIOCMYOJIYHD-DHRITJCHSA-N 0 0 499.386 4.675 40 30 JJEBRN NC(=N[N+](=O)[O-])NN=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000408734825 570029970 /nfs/dbraw/zinc/02/99/70/570029970.db2.gz FIHSDSWFZHIIDP-AERZKKPOSA-N 0 0 451.097 4.519 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408737617 570030874 /nfs/dbraw/zinc/03/08/74/570030874.db2.gz DXYYIUMOHKJDCS-SRZZPIQSSA-N 0 0 498.364 4.566 40 30 JJEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408748432 570033213 /nfs/dbraw/zinc/03/32/13/570033213.db2.gz AGDYWHHOMSPIJG-LSHDLFTRSA-N 0 0 475.290 4.756 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1O ZINC000408749531 570033571 /nfs/dbraw/zinc/03/35/71/570033571.db2.gz QHZOSMYGGJANOK-RIYZIHGNSA-N 0 0 484.169 4.817 40 30 JJEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408750664 570034108 /nfs/dbraw/zinc/03/41/08/570034108.db2.gz QBMSRRJGFPRBDF-ZRGSRPPYSA-N 0 0 473.449 4.939 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O ZINC000408751790 570034514 /nfs/dbraw/zinc/03/45/14/570034514.db2.gz BSEAEUWGNVSJPH-RIYZIHGNSA-N 0 0 486.718 4.550 40 30 JJEBRN COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O ZINC000408752971 570034728 /nfs/dbraw/zinc/03/47/28/570034728.db2.gz MRZUUYYNKNOPIM-VIZOYTHASA-N 0 0 468.716 4.911 40 30 JJEBRN COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O ZINC000408754033 570035070 /nfs/dbraw/zinc/03/50/70/570035070.db2.gz SPWLTJYYJXFSIS-VIZOYTHASA-N 0 0 468.716 4.911 40 30 JJEBRN COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)c(Br)c1OC ZINC000408754427 570035095 /nfs/dbraw/zinc/03/50/95/570035095.db2.gz UHWRDFIVHRJXMR-VGOFMYFVSA-N 0 0 498.742 4.920 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 ZINC000408754905 570035181 /nfs/dbraw/zinc/03/51/81/570035181.db2.gz LTBJQSAWTWZVKY-WQRHYEAKSA-N 0 0 489.391 4.899 40 30 JJEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)OC ZINC000408758462 570036232 /nfs/dbraw/zinc/03/62/32/570036232.db2.gz KJRVDTBIBQKRJJ-UNOMPAQXSA-N 0 0 474.966 4.745 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)S2)cc1 ZINC000408759817 570036562 /nfs/dbraw/zinc/03/65/62/570036562.db2.gz MHMDKFWAPXPNAA-JCMHNJIXSA-N 0 0 480.567 4.663 40 30 JJEBRN COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(C)=CC(=O)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000226546424 570038040 /nfs/dbraw/zinc/03/80/40/570038040.db2.gz UELGRYBRMVCZON-KKUQBAQOSA-N 0 0 454.526 4.818 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 ZINC000408771878 570039000 /nfs/dbraw/zinc/03/90/00/570039000.db2.gz IWEAOUXOCYRATI-UQQQWYQISA-N 0 0 488.613 4.831 40 30 JJEBRN CC1N=NC(=S)N1N=Cc1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000408860891 570057312 /nfs/dbraw/zinc/05/73/12/570057312.db2.gz HIUCQEOZYZBFBU-AWQFTUOYSA-N 0 0 482.201 4.861 40 30 JJEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC ZINC000408775233 570040054 /nfs/dbraw/zinc/04/00/54/570040054.db2.gz ZTKDZKZWNDHKDY-BQKWAYIGSA-N 0 0 452.576 4.519 40 30 JJEBRN O=S(=O)(NCc1ccc(/C=N/c2cccc(Br)c2)o1)c1ccc(Cl)cc1 ZINC000408780092 570041205 /nfs/dbraw/zinc/04/12/05/570041205.db2.gz RWHPCKAQCQAAQJ-SRZZPIQSSA-N 0 0 453.745 4.925 40 30 JJEBRN O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 ZINC000408785394 570043023 /nfs/dbraw/zinc/04/30/23/570043023.db2.gz WYEDORZEJJASHU-SRZZPIQSSA-N 0 0 453.745 4.925 40 30 JJEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1C#N ZINC000408787630 570043487 /nfs/dbraw/zinc/04/34/87/570043487.db2.gz CWFGQNTZOZISIX-RUZDIDTESA-N 0 0 462.505 4.879 40 30 JJEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1Cl ZINC000408789917 570043812 /nfs/dbraw/zinc/04/38/12/570043812.db2.gz OPWXRUXYZJZDRL-SSDVNMTOSA-N 0 0 483.771 4.933 40 30 JJEBRN CCOc1cc(Cl)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000408797392 570044661 /nfs/dbraw/zinc/04/46/61/570044661.db2.gz RNVVRYPFQBXLJM-OAQYLSRUSA-N 0 0 453.922 4.879 40 30 JJEBRN C=CCn1c(C)c(C([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 ZINC000408809820 570048783 /nfs/dbraw/zinc/04/87/83/570048783.db2.gz JNBZVPSFXFTQOV-YCINUXDISA-N 0 0 465.634 4.952 40 30 JJEBRN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c([N+](=O)[O-])cc1OC ZINC000408853935 570055959 /nfs/dbraw/zinc/05/59/59/570055959.db2.gz TUNFCZDOSUQKAR-ROTLSHHCSA-N 0 0 469.519 4.826 40 30 JJEBRN Cc1cc(/N=C\c2cc(Br)c(N3CCOCC3)o2)ccc1I ZINC000408859989 570057155 /nfs/dbraw/zinc/05/71/55/570057155.db2.gz WUFCMVNCFNEYFG-GRSHGNNSSA-N 0 0 475.124 4.542 40 30 JJEBRN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=NN3C(=S)N=NC3CC)c1C)CCCC2 ZINC000408860518 570057308 /nfs/dbraw/zinc/05/73/08/570057308.db2.gz XLTWRBNNKFERHL-FSJBWODESA-N 0 0 457.625 4.536 40 30 JJEBRN COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1 ZINC000408869188 570059102 /nfs/dbraw/zinc/05/91/02/570059102.db2.gz ROKANRRVZSSMON-OPEKNORGSA-N 0 0 460.317 4.909 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br ZINC000408875253 570060918 /nfs/dbraw/zinc/06/09/18/570060918.db2.gz HZIRRDDOARCGGQ-WQRHYEAKSA-N 0 0 491.338 4.828 40 30 JJEBRN C[C@H]1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)C1 ZINC000245264962 570061038 /nfs/dbraw/zinc/06/10/38/570061038.db2.gz FDSGONMKYOKTPX-CHYWLHABSA-N 0 0 458.602 4.826 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1OCC ZINC000408875892 570061225 /nfs/dbraw/zinc/06/12/25/570061225.db2.gz MCZXWFFJZNUYQZ-JAIQZWGSSA-N 0 0 474.966 4.881 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(Br)c1 ZINC000408888229 570065002 /nfs/dbraw/zinc/06/50/02/570065002.db2.gz UCYOAMAFDBQZHI-FQEVSTJZSA-N 0 0 468.347 4.979 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC(C)C ZINC000408897677 570067631 /nfs/dbraw/zinc/06/76/31/570067631.db2.gz NRUFYMAOTFEUMX-UHFFFAOYSA-N 0 0 460.368 4.946 40 30 JJEBRN CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408900690 570068433 /nfs/dbraw/zinc/06/84/33/570068433.db2.gz ZSTKQUIEDPVLGZ-UHFFFAOYSA-N 0 0 459.970 4.807 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000408901280 570068722 /nfs/dbraw/zinc/06/87/22/570068722.db2.gz DABHTSDDXZRELR-XSFVSMFZSA-N 0 0 469.584 4.771 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1cccc2ccccc21 ZINC000408902204 570069094 /nfs/dbraw/zinc/06/90/94/570069094.db2.gz LTXRFHUEQSDDRI-LFVJCYFKSA-N 0 0 498.604 4.969 40 30 JJEBRN N#Cc1ccccc1COc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408908004 570071457 /nfs/dbraw/zinc/07/14/57/570071457.db2.gz AGCRVRGQOHVRDZ-MYKKPKGFSA-N 0 0 452.268 4.649 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc1OC ZINC000408908978 570071785 /nfs/dbraw/zinc/07/17/85/570071785.db2.gz BFQBLXPUPXOEEI-IKMQVZDESA-N 0 0 468.575 4.958 40 30 JJEBRN C=CCOc1c(I)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408911960 570073292 /nfs/dbraw/zinc/07/32/92/570073292.db2.gz PDFYXSPUFSEDQU-NDENLUEZSA-N 0 0 467.263 4.609 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O ZINC000408917546 570075900 /nfs/dbraw/zinc/07/59/00/570075900.db2.gz WTZOBZMCNAOIRK-WOJGMQOQSA-N 0 0 493.297 4.679 40 30 JJEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1 ZINC000408928471 570079014 /nfs/dbraw/zinc/07/90/14/570079014.db2.gz BRAFLCQBCCAUKO-WNEPPRNQSA-N 0 0 461.381 4.959 40 30 JJEBRN CN(C)c1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000408928608 570079146 /nfs/dbraw/zinc/07/91/46/570079146.db2.gz FADMKFIWSFYPHW-SPENCLSHSA-N 0 0 487.629 4.614 40 30 JJEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C(=O)N1C ZINC000408928873 570079230 /nfs/dbraw/zinc/07/92/30/570079230.db2.gz FONJRZPVXLGTNH-SIDOVAFHSA-N 0 0 465.344 4.708 40 30 JJEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC ZINC000408929235 570079290 /nfs/dbraw/zinc/07/92/90/570079290.db2.gz INBQFLKIDAIQQR-KGENOOAVSA-N 0 0 495.373 4.681 40 30 JJEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC(C)C ZINC000408932598 570080570 /nfs/dbraw/zinc/08/05/70/570080570.db2.gz XYJXBAUSEFZQMQ-OEAKJJBVSA-N 0 0 480.346 4.674 40 30 JJEBRN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408939539 570082358 /nfs/dbraw/zinc/08/23/58/570082358.db2.gz MYTATFLKASLHDD-UUYOSTAYSA-N 0 0 490.881 4.679 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OCC)c3O)S2)cc1 ZINC000408952195 570084330 /nfs/dbraw/zinc/08/43/30/570084330.db2.gz LCQIFVTUBLWLGG-LICLKQGHSA-N 0 0 463.353 4.844 40 30 JJEBRN Cc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1C ZINC000408962007 570086306 /nfs/dbraw/zinc/08/63/06/570086306.db2.gz FJVSMWUAWHHHIY-RSLFAZBZSA-N 0 0 464.328 4.847 40 30 JJEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)cc1 ZINC000408962393 570086369 /nfs/dbraw/zinc/08/63/69/570086369.db2.gz IBBOEHUYAXALJZ-OOBWJGTRSA-N 0 0 471.582 4.788 40 30 JJEBRN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I ZINC000408963147 570086679 /nfs/dbraw/zinc/08/66/79/570086679.db2.gz XKDMCAXNTNLQLI-LDADJPATSA-N 0 0 474.323 4.503 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br ZINC000408964922 570087079 /nfs/dbraw/zinc/08/70/79/570087079.db2.gz IOALKTPFVBBVMA-WOJGMQOQSA-N 0 0 475.364 4.591 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC ZINC000408964946 570087130 /nfs/dbraw/zinc/08/71/30/570087130.db2.gz IURFASAPNGYZJP-YBFXNURJSA-N 0 0 457.349 4.670 40 30 JJEBRN O=C(COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1)Nc1ccc(F)cc1 ZINC000408965697 570087431 /nfs/dbraw/zinc/08/74/31/570087431.db2.gz XFGXINXVNYNZKG-FYJGNVAPSA-N 0 0 465.481 4.874 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)S2)cc1 ZINC000408968163 570088114 /nfs/dbraw/zinc/08/81/14/570088114.db2.gz ZTWKECGAPCEGOV-PXLXIMEGSA-N 0 0 459.527 4.604 40 30 JJEBRN COc1nc(Oc2cccc(CN=Nc3c(F)c(F)c(F)c(F)c3F)c2)nc(N2CCCCC2)n1 ZINC000408974022 570089308 /nfs/dbraw/zinc/08/93/08/570089308.db2.gz UYMFRNAFUBVKPQ-IPBVOBEMSA-N 0 0 494.424 4.804 40 30 JJEBRN COc1cc(I)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC ZINC000408978808 570090464 /nfs/dbraw/zinc/09/04/64/570090464.db2.gz KJMKFKQXOZJXBN-UHFFFAOYSA-N 0 0 471.298 4.800 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c(OCC#N)c(OC)c2)C1=O ZINC000409003543 570097000 /nfs/dbraw/zinc/09/70/00/570097000.db2.gz SOADYNKSHVIWEO-AQTBWJFISA-N 0 0 470.934 4.795 40 30 JJEBRN Cc1ccccc1NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1 ZINC000409005929 570097878 /nfs/dbraw/zinc/09/78/78/570097878.db2.gz GOGYGIMHUILPTI-CCVNUDIWSA-N 0 0 472.570 4.545 40 30 JJEBRN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2cn(C)c3ccccc23)C4=O)cc(OC)c1O ZINC000253412534 570097980 /nfs/dbraw/zinc/09/79/80/570097980.db2.gz RHCFURUEDKRJBI-QVHMZZSFSA-N 0 0 497.503 4.958 40 30 JJEBRN Cc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000409007031 570098289 /nfs/dbraw/zinc/09/82/89/570098289.db2.gz MJVWQBJFPNALBV-RAWMCFOBSA-N 0 0 463.344 4.613 40 30 JJEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409007680 570098526 /nfs/dbraw/zinc/09/85/26/570098526.db2.gz QGMMVAXREUDQQW-FDVSRXAVSA-N 0 0 487.560 4.579 40 30 JJEBRN Cc1cccc(NC(=O)COc2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2)c1 ZINC000409008295 570098633 /nfs/dbraw/zinc/09/86/33/570098633.db2.gz VJQHTVOJBRADAH-MUXKCCDJSA-N 0 0 472.570 4.545 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O ZINC000409008529 570098724 /nfs/dbraw/zinc/09/87/24/570098724.db2.gz ZRMSLDMMHXVZHO-ODLFYWEKSA-N 0 0 487.961 4.527 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O ZINC000409008439 570098760 /nfs/dbraw/zinc/09/87/60/570098760.db2.gz YNSGKCOJCYDQIY-STZFKDTASA-N 0 0 481.570 4.572 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000409008681 570098777 /nfs/dbraw/zinc/09/87/77/570098777.db2.gz ZWIWIDZOIRJFOS-HZHRSRAPSA-N 0 0 473.554 4.913 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC ZINC000409029413 570105524 /nfs/dbraw/zinc/10/55/24/570105524.db2.gz APKKGLQJKJSZNM-ATVHPVEESA-N 0 0 459.365 4.627 40 30 JJEBRN CCCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000409030455 570105713 /nfs/dbraw/zinc/10/57/13/570105713.db2.gz DIJOZUXYUHJMNA-GEVRCRHISA-N 0 0 470.139 4.860 40 30 JJEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409042822 570107867 /nfs/dbraw/zinc/10/78/67/570107867.db2.gz CWMCFCITNNYJDB-WMDMUMDLSA-N 0 0 469.313 4.896 40 30 JJEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1 ZINC000409052253 570110352 /nfs/dbraw/zinc/11/03/52/570110352.db2.gz IZMQJMZYXNPMFU-RGEXLXHISA-N 0 0 469.946 4.766 40 30 JJEBRN Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409056929 570112253 /nfs/dbraw/zinc/11/22/53/570112253.db2.gz NODYHGOAOXYASP-ZJXVDOQHSA-N 0 0 471.354 4.984 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409062859 570115215 /nfs/dbraw/zinc/11/52/15/570115215.db2.gz BXOONLJADUEDTQ-DEDYPNTBSA-N 0 0 454.504 4.967 40 30 JJEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 ZINC000409064819 570115985 /nfs/dbraw/zinc/11/59/85/570115985.db2.gz FRYTYOXXSHYKIJ-UHFFFAOYSA-N 0 0 493.581 4.506 40 30 JJEBRN CCOC(=O)COc1cc(Br)c(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409070613 570118125 /nfs/dbraw/zinc/11/81/25/570118125.db2.gz CSRVHXOYZOYNJH-YCPBAFNGSA-N 0 0 490.276 4.650 40 30 JJEBRN O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000409072285 570118841 /nfs/dbraw/zinc/11/88/41/570118841.db2.gz BNOUJXDMYIIRLI-UHFFFAOYSA-N 0 0 483.973 4.809 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409076224 570120149 /nfs/dbraw/zinc/12/01/49/570120149.db2.gz ZYVABMSAAUDQRB-YIRPMMGJSA-N 0 0 467.543 4.601 40 30 JJEBRN CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC ZINC000409079391 570121083 /nfs/dbraw/zinc/12/10/83/570121083.db2.gz BAKJNSLKYWSUGD-MUXKCCDJSA-N 0 0 496.585 4.851 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C1=O ZINC000409079598 570121118 /nfs/dbraw/zinc/12/11/18/570121118.db2.gz LCIJDOXUEIIZPX-BKUYFWCQSA-N 0 0 478.545 4.786 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)c3cccc(OCC)c23)C1=O ZINC000409079625 570121219 /nfs/dbraw/zinc/12/12/19/570121219.db2.gz LJHQTUVXIOXYOM-RGEXLXHISA-N 0 0 469.559 4.595 40 30 JJEBRN CCOc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccc2ccccc2c1 ZINC000409080299 570121389 /nfs/dbraw/zinc/12/13/89/570121389.db2.gz MVWHOXMNPLKPDQ-RPPGKUMJSA-N 0 0 498.324 4.896 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC ZINC000409080222 570121397 /nfs/dbraw/zinc/12/13/97/570121397.db2.gz NEWWUERIOOQGLV-AQTBWJFISA-N 0 0 477.424 4.592 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S1 ZINC000409082858 570122081 /nfs/dbraw/zinc/12/20/81/570122081.db2.gz TYTBVRSCSVSTLU-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(I)c(C)c1 ZINC000409095116 570126309 /nfs/dbraw/zinc/12/63/09/570126309.db2.gz GUNIKBZBTBXWHD-XKZIYDEJSA-N 0 0 450.320 4.968 40 30 JJEBRN CCOc1c(I)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409096643 570126946 /nfs/dbraw/zinc/12/69/46/570126946.db2.gz GHUJEIMPFLFVOJ-UYOCIXKTSA-N 0 0 465.213 4.558 40 30 JJEBRN Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000409102062 570128794 /nfs/dbraw/zinc/12/87/94/570128794.db2.gz ZRZWKGYZBPASOK-KEBDBYFISA-N 0 0 483.615 4.894 40 30 JJEBRN C#CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc21)C1C(=O)OC(C)(C)OC1=O ZINC000409113484 570133119 /nfs/dbraw/zinc/13/31/19/570133119.db2.gz AZTKGILDFVSTEC-HXUWFJFHSA-N 0 0 482.330 4.527 40 30 JJEBRN CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000409122617 570136486 /nfs/dbraw/zinc/13/64/86/570136486.db2.gz AGWRDEBVTHOEOA-WZNVOJQDSA-N 0 0 482.496 4.929 40 30 JJEBRN COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1 ZINC000409124436 570137231 /nfs/dbraw/zinc/13/72/31/570137231.db2.gz HRHRJYXXLDYWOW-UHFFFAOYSA-N 0 0 495.491 4.775 40 30 JJEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I ZINC000409125136 570137443 /nfs/dbraw/zinc/13/74/43/570137443.db2.gz CFVSHOHHSMMEGG-LDADJPATSA-N 0 0 481.355 4.920 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000409127151 570138575 /nfs/dbraw/zinc/13/85/75/570138575.db2.gz BZIYHYIFPLYGBH-HXUWFJFHSA-N 0 0 457.885 4.522 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Br)cc1 ZINC000409134488 570141647 /nfs/dbraw/zinc/14/16/47/570141647.db2.gz UCZHOUHAUVTCTJ-UHFFFAOYSA-N 0 0 492.329 4.577 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409140815 570144511 /nfs/dbraw/zinc/14/45/11/570144511.db2.gz SPKRJBQMLRIIOR-KGENOOAVSA-N 0 0 484.530 4.594 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000409145351 570146592 /nfs/dbraw/zinc/14/65/92/570146592.db2.gz OMTZXJIDMLBXOT-SFHVURJKSA-N 0 0 450.343 4.821 40 30 JJEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O ZINC000409145789 570146909 /nfs/dbraw/zinc/14/69/09/570146909.db2.gz RTGRZSZCLRVUGZ-LICLKQGHSA-N 0 0 465.706 4.899 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC ZINC000409146732 570147298 /nfs/dbraw/zinc/14/72/98/570147298.db2.gz SXQLEJRSPZFOIC-GOSISDBHSA-N 0 0 450.343 4.821 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1OC ZINC000409155597 570150480 /nfs/dbraw/zinc/15/04/80/570150480.db2.gz LUWXBJMFLGAYDW-NDENLUEZSA-N 0 0 484.599 4.829 40 30 JJEBRN COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409162503 570152440 /nfs/dbraw/zinc/15/24/40/570152440.db2.gz VWWZJVUZAQPDMG-ZJXVDOQHSA-N 0 0 487.353 4.684 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409164854 570152971 /nfs/dbraw/zinc/15/29/71/570152971.db2.gz ORQKZUBLXRKIIF-ODLFYWEKSA-N 0 0 483.343 4.578 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC ZINC000409167344 570153672 /nfs/dbraw/zinc/15/36/72/570153672.db2.gz ILUOXMXWOIXRDY-YBFXNURJSA-N 0 0 458.923 4.588 40 30 JJEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O ZINC000409174142 570156105 /nfs/dbraw/zinc/15/61/05/570156105.db2.gz SIRHHLJDWXNQLH-OEAKJJBVSA-N 0 0 469.522 4.812 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)sc2C1 ZINC000409175996 570156886 /nfs/dbraw/zinc/15/68/86/570156886.db2.gz WQAZYNREZYGADL-UPHQNKNSSA-N 0 0 465.619 4.759 40 30 JJEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)cc1 ZINC000409191271 570162030 /nfs/dbraw/zinc/16/20/30/570162030.db2.gz FVFKVUITNAYXSS-ZMOGYAJESA-N 0 0 460.939 4.786 40 30 JJEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCc1ccccc1C#N ZINC000409200181 570164986 /nfs/dbraw/zinc/16/49/86/570164986.db2.gz GWWQUISCZVOMOJ-YXUUZYBBSA-N 0 0 494.569 4.914 40 30 JJEBRN COCCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)SC1=Nc1ccccc1 ZINC000409210590 570169497 /nfs/dbraw/zinc/16/94/97/570169497.db2.gz LGJFGVMVYHHKEO-XMIRZNSJSA-N 0 0 474.586 4.739 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1O ZINC000409211137 570169767 /nfs/dbraw/zinc/16/97/67/570169767.db2.gz IBPFSTXIBMDASN-ODLFYWEKSA-N 0 0 470.572 4.526 40 30 JJEBRN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(Cl)cc1Cl ZINC000409212846 570170709 /nfs/dbraw/zinc/17/07/09/570170709.db2.gz RLBOQGPLKBYOHY-QRVIBDJDSA-N 0 0 479.372 4.513 40 30 JJEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409215606 570172183 /nfs/dbraw/zinc/17/21/83/570172183.db2.gz CERYCKCSDPOEDU-UVHMKAGCSA-N 0 0 490.541 4.715 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409217830 570173383 /nfs/dbraw/zinc/17/33/83/570173383.db2.gz XCZWWZVHXWIQHN-LKDLRLLFSA-N 0 0 485.581 4.941 40 30 JJEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccc(OC)cc1 ZINC000409221336 570174580 /nfs/dbraw/zinc/17/45/80/570174580.db2.gz ORIZJSRNCHCLJM-SIFMURAYSA-N 0 0 481.618 4.945 40 30 JJEBRN O=C(COc1ccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1)N1CCOCC1 ZINC000409229576 570177123 /nfs/dbraw/zinc/17/71/23/570177123.db2.gz RITUPHAIZYOKKP-YZSQISJMSA-N 0 0 477.542 4.734 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC ZINC000409236437 570179875 /nfs/dbraw/zinc/17/98/75/570179875.db2.gz GEPWRQMJIQNOJW-RVDMUPIBSA-N 0 0 473.332 4.701 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000409244270 570183320 /nfs/dbraw/zinc/18/33/20/570183320.db2.gz AKJFYNXSZFNWDH-LICLKQGHSA-N 0 0 475.726 4.611 40 30 JJEBRN O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccc(Cl)cc1 ZINC000409248918 570185184 /nfs/dbraw/zinc/18/51/84/570185184.db2.gz HXSMKUCLXIMBNW-GXHLCREISA-N 0 0 462.525 4.691 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000409252845 570186174 /nfs/dbraw/zinc/18/61/74/570186174.db2.gz XYXFVZUVWZYQBI-XNMVVWAFSA-N 0 0 474.586 4.826 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(N)=O)c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408529357 570187019 /nfs/dbraw/zinc/18/70/19/570187019.db2.gz HADJEXLIJDSVDK-YPRVEJFFSA-N 0 0 457.555 4.976 40 30 JJEBRN Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1C ZINC000409256915 570187150 /nfs/dbraw/zinc/18/71/50/570187150.db2.gz OBZJMNUFWKYYFG-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC ZINC000408529604 570187258 /nfs/dbraw/zinc/18/72/58/570187258.db2.gz IPTDAQXWLOSPRO-PDGQHHTCSA-N 0 0 474.991 4.768 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cccc1OC ZINC000408529574 570187300 /nfs/dbraw/zinc/18/73/00/570187300.db2.gz INLRZPYRMZYODN-MOSHPQCFSA-N 0 0 452.532 4.552 40 30 JJEBRN CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(N)=O)c2)C2=C1CC(C)(C)CC2=O ZINC000409266211 570188438 /nfs/dbraw/zinc/18/84/38/570188438.db2.gz PEZGAUYNOOYLAW-UHFFFAOYSA-N 0 0 464.606 4.646 40 30 JJEBRN Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c(C)c1 ZINC000409269469 570188993 /nfs/dbraw/zinc/18/89/93/570188993.db2.gz JROYKCXOAMGMKM-ZBKNUEDVSA-N 0 0 456.134 4.654 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(Cl)cc1OC ZINC000409276658 570189921 /nfs/dbraw/zinc/18/99/21/570189921.db2.gz UVFTXXVIMUDLMD-UHFFFAOYSA-N 0 0 488.769 4.839 40 30 JJEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409278040 570190231 /nfs/dbraw/zinc/19/02/31/570190231.db2.gz CSMLLUQDWVMPCS-UHFFFAOYSA-N 0 0 467.481 4.634 40 30 JJEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c(OC)c1 ZINC000409280226 570190907 /nfs/dbraw/zinc/19/09/07/570190907.db2.gz JRFVCAKLERMINS-UHFFFAOYSA-N 0 0 455.470 4.718 40 30 JJEBRN CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409281540 570191338 /nfs/dbraw/zinc/19/13/38/570191338.db2.gz DUZLAAFEBUBPJJ-OAHLLOKOSA-N 0 0 495.377 4.737 40 30 JJEBRN COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409281768 570191447 /nfs/dbraw/zinc/19/14/47/570191447.db2.gz OCYRJCQEKKHVGF-MRXNPFEDSA-N 0 0 495.457 4.905 40 30 JJEBRN C=CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cccc1OC ZINC000409283660 570191910 /nfs/dbraw/zinc/19/19/10/570191910.db2.gz SESOVKUDMFCZLW-UHFFFAOYSA-N 0 0 456.340 4.738 40 30 JJEBRN COc1cc(N2CCOCC2)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409284360 570192015 /nfs/dbraw/zinc/19/20/15/570192015.db2.gz LDLCTOPVMNYXLC-UHFFFAOYSA-N 0 0 480.524 4.537 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Cl)c1OC ZINC000409284136 570192060 /nfs/dbraw/zinc/19/20/60/570192060.db2.gz SPDVBYJQBDSRRN-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(N)=O)c2)cc1C(C)C ZINC000409284623 570192105 /nfs/dbraw/zinc/19/21/05/570192105.db2.gz VCOXZYOZYBCURV-UHFFFAOYSA-N 0 0 498.583 4.640 40 30 JJEBRN CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)cc2)cc1C(C)C ZINC000409284516 570192175 /nfs/dbraw/zinc/19/21/75/570192175.db2.gz LQFUJOVRTYTBQY-UHFFFAOYSA-N 0 0 498.583 4.640 40 30 JJEBRN CCOc1c(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1[N+](=O)[O-] ZINC000409285330 570192336 /nfs/dbraw/zinc/19/23/36/570192336.db2.gz TXQHFXBWJQCOBO-UHFFFAOYSA-N 0 0 479.718 4.564 40 30 JJEBRN CCOC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1OC ZINC000409285401 570192374 /nfs/dbraw/zinc/19/23/74/570192374.db2.gz NOBILCFMXMIJKV-UHFFFAOYSA-N 0 0 497.979 4.930 40 30 JJEBRN CCOc1cc2c(cc1C=Nn1c(=O)c3ccccc3nc1-c1cc3c(cccc3OC)o1)OCO2 ZINC000409287070 570192860 /nfs/dbraw/zinc/19/28/60/570192860.db2.gz SCMVDEAGKRMZRL-UHFFFAOYSA-N 0 0 483.480 4.828 40 30 JJEBRN CCOc1c(Cl)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1OC ZINC000409288181 570193097 /nfs/dbraw/zinc/19/30/97/570193097.db2.gz DOFMEPXCWCVNIE-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409288512 570193206 /nfs/dbraw/zinc/19/32/06/570193206.db2.gz APMJOTGWGFLMLE-UHFFFAOYSA-N 0 0 499.409 4.782 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc([N+](=O)[O-])c1OC(C)=O ZINC000409288785 570193415 /nfs/dbraw/zinc/19/34/15/570193415.db2.gz JGLGNTQNKVYWMD-UHFFFAOYSA-N 0 0 498.451 4.534 40 30 JJEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl ZINC000409291513 570194125 /nfs/dbraw/zinc/19/41/25/570194125.db2.gz XSYKZUNJRZKWTD-UHFFFAOYSA-N 0 0 463.719 4.900 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)OC)c2ccccc12 ZINC000409292205 570194152 /nfs/dbraw/zinc/19/41/52/570194152.db2.gz SMXPXMGMKXXPQJ-HNNXBMFYSA-N 0 0 495.377 4.601 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc([N+](=O)[O-])c1OC ZINC000409294244 570194810 /nfs/dbraw/zinc/19/48/10/570194810.db2.gz AQEAJPMFYPRUIX-UHFFFAOYSA-N 0 0 470.441 4.617 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409294500 570194957 /nfs/dbraw/zinc/19/49/57/570194957.db2.gz ATHYNXXSBVCXDW-INIZCTEOSA-N 0 0 495.457 4.905 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1OC(C)C ZINC000409297649 570195833 /nfs/dbraw/zinc/19/58/33/570195833.db2.gz UPBHRDBDMVGQGB-UHFFFAOYSA-N 0 0 488.382 4.969 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1O ZINC000409298889 570196144 /nfs/dbraw/zinc/19/61/44/570196144.db2.gz PXXIUHDLLOJTOU-UHFFFAOYSA-N 0 0 456.340 4.607 40 30 JJEBRN CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N ZINC000409303086 570197234 /nfs/dbraw/zinc/19/72/34/570197234.db2.gz FZVKMQDDMANLPL-UHFFFAOYSA-N 0 0 489.757 4.558 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1 ZINC000409302780 570197245 /nfs/dbraw/zinc/19/72/45/570197245.db2.gz KJRMUNKXEPZWRK-UHFFFAOYSA-N 0 0 453.384 4.902 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000409303024 570197260 /nfs/dbraw/zinc/19/72/60/570197260.db2.gz GKKIXOSTMJBPDU-UHFFFAOYSA-N 0 0 467.279 4.772 40 30 JJEBRN N#CCOc1ccc(Br)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409304825 570197729 /nfs/dbraw/zinc/19/77/29/570197729.db2.gz LEBUDJRUJXYGRQ-UHFFFAOYSA-N 0 0 465.351 4.991 40 30 JJEBRN COC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc(C(C)C)c(OC)cc1C ZINC000409307187 570198273 /nfs/dbraw/zinc/19/82/73/570198273.db2.gz RVMXPNVLARDQPK-UHFFFAOYSA-N 0 0 499.567 4.938 40 30 JJEBRN COC(=O)Cn1c(C)c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc21 ZINC000409307696 570198407 /nfs/dbraw/zinc/19/84/07/570198407.db2.gz UQZUMOAGFSDXFE-UHFFFAOYSA-N 0 0 495.377 4.601 40 30 JJEBRN Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc2n1CC#N ZINC000409308731 570198668 /nfs/dbraw/zinc/19/86/68/570198668.db2.gz YHICCPRYQPXEGQ-UHFFFAOYSA-N 0 0 462.351 4.951 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1 ZINC000409312631 570199384 /nfs/dbraw/zinc/19/93/84/570199384.db2.gz FXOPPDKLBNIIPN-UHFFFAOYSA-N 0 0 492.215 4.822 40 30 JJEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1OC ZINC000409314523 570199852 /nfs/dbraw/zinc/19/98/52/570199852.db2.gz KZKAKTZXCMPLCG-OAHLLOKOSA-N 0 0 498.377 4.584 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 ZINC000409314695 570200014 /nfs/dbraw/zinc/20/00/14/570200014.db2.gz GVSLEBYUTIRVRS-UHFFFAOYSA-N 0 0 465.351 4.917 40 30 JJEBRN C=CCn1c(CCCCCCC)nnc1S[C@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000408560166 570200239 /nfs/dbraw/zinc/20/02/39/570200239.db2.gz CDDMJDGEMXFXEJ-LJQANCHMSA-N 0 0 474.671 4.834 40 30 JJEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000409316929 570200438 /nfs/dbraw/zinc/20/04/38/570200438.db2.gz NSRBHLZTRPEJLF-UHFFFAOYSA-N 0 0 495.421 4.926 40 30 JJEBRN CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(O)c1 ZINC000409317290 570200482 /nfs/dbraw/zinc/20/04/82/570200482.db2.gz OSLHJXLEHLWYNA-UHFFFAOYSA-N 0 0 469.383 4.861 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OCC)c1 ZINC000409319087 570200757 /nfs/dbraw/zinc/20/07/57/570200757.db2.gz ZZODQDCUMADJID-UHFFFAOYSA-N 0 0 458.356 4.791 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(N2CCCC2)cc1OC ZINC000409319984 570200976 /nfs/dbraw/zinc/20/09/76/570200976.db2.gz AKWYGQYXEOLQCW-UHFFFAOYSA-N 0 0 499.409 4.611 40 30 JJEBRN COc1cc2c(cc1C=Nn1c(=O)c3cc(Br)ccc3nc1C1CCCCC1)OCO2 ZINC000409323079 570201564 /nfs/dbraw/zinc/20/15/64/570201564.db2.gz MXPNKDGEBZDMSO-UHFFFAOYSA-N 0 0 484.350 4.826 40 30 JJEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 ZINC000409325784 570202038 /nfs/dbraw/zinc/20/20/38/570202038.db2.gz BAHGHRUONPZRHB-LLVKDONJSA-N 0 0 462.731 4.937 40 30 JJEBRN O=C([C@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408564306 570202463 /nfs/dbraw/zinc/20/24/63/570202463.db2.gz YLKKCBBNHIGZHE-NVXWUHKLSA-N 0 0 498.782 4.532 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1C ZINC000409328444 570202975 /nfs/dbraw/zinc/20/29/75/570202975.db2.gz VMEYMFLMPOMDEW-UHFFFAOYSA-N 0 0 452.580 4.789 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000409328837 570203236 /nfs/dbraw/zinc/20/32/36/570203236.db2.gz BKCIFHMBDCMMFT-UHFFFAOYSA-N 0 0 458.971 4.744 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC ZINC000408565601 570203484 /nfs/dbraw/zinc/20/34/84/570203484.db2.gz CMHNPDSYFQUDBS-OAQYLSRUSA-N 0 0 472.954 4.750 40 30 JJEBRN C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409330549 570203917 /nfs/dbraw/zinc/20/39/17/570203917.db2.gz BICSEYOUFWAQRP-UHFFFAOYSA-N 0 0 485.338 4.857 40 30 JJEBRN C=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OCC)c2)SC1=S ZINC000409330657 570204057 /nfs/dbraw/zinc/20/40/57/570204057.db2.gz LOHOEMCDEBZENS-RVDMUPIBSA-N 0 0 489.400 4.866 40 30 JJEBRN COC(=O)c1sc(NC(=S)NC(=O)C=Cc2ccc(-c3ccccc3)o2)c(C#N)c1C ZINC000408571791 570204798 /nfs/dbraw/zinc/20/47/98/570204798.db2.gz FZBFVZBATJGWJU-PKNBQFBNSA-N 0 0 451.529 4.501 40 30 JJEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl ZINC000408573553 570205231 /nfs/dbraw/zinc/20/52/31/570205231.db2.gz TVCAMIHALFXTSV-OAQYLSRUSA-N 0 0 472.954 4.750 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC ZINC000408574548 570205477 /nfs/dbraw/zinc/20/54/77/570205477.db2.gz VDSPPHUZCSPKMG-QFIPXVFZSA-N 0 0 454.552 4.876 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(OC)c2)SC1=S ZINC000408575363 570205619 /nfs/dbraw/zinc/20/56/19/570205619.db2.gz OARWSFZKOMODOJ-BKUYFWCQSA-N 0 0 468.600 4.717 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC ZINC000408576112 570205855 /nfs/dbraw/zinc/20/58/55/570205855.db2.gz XICOJUFJWQJPGF-FQEVSTJZSA-N 0 0 460.943 4.913 40 30 JJEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)sc2C1 ZINC000408580171 570206597 /nfs/dbraw/zinc/20/65/97/570206597.db2.gz AXBOBNPAXQKYMI-CYBMUJFWSA-N 0 0 452.609 4.682 40 30 JJEBRN COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Cl ZINC000408590296 570209005 /nfs/dbraw/zinc/20/90/05/570209005.db2.gz OPBZOZDMCYJFBZ-ZGPJVUARSA-N 0 0 472.928 4.583 40 30 JJEBRN N#Cc1cnc(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nc1N ZINC000001223628 194075345 /nfs/dbraw/zinc/07/53/45/194075345.db2.gz HEUPSVPEDSBARR-UHFFFAOYSA-N 0 0 459.478 4.871 40 30 JJEBRN N#Cc1c(NC(=O)C(F)(F)F)sc2c1c1ccccc1oc1c(=O)c3ccccc3c(=O)c2=1 ZINC000001650465 194130611 /nfs/dbraw/zinc/13/06/11/194130611.db2.gz YVHLTFVHTRFJQO-UHFFFAOYSA-N 0 0 466.396 4.618 40 30 in-vitro JJEBRN COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3c(C)cccc3C)cc2OC)cc1 ZINC000003374015 194306965 /nfs/dbraw/zinc/30/69/65/194306965.db2.gz BTIAECAEKZVLLS-JFLMPSFJSA-N 0 0 492.601 4.659 40 30 JJEBRN COc1cc2c(cc1OC)[C@H]1c3cc([N+](=O)[O-])ccc3Oc3cc(C#N)c(C#N)cc3N1CC2 ZINC000003622749 194342545 /nfs/dbraw/zinc/34/25/45/194342545.db2.gz IFPURMLQUCFUFL-VWLOTQADSA-N 0 0 454.442 4.613 40 30 JJEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccc(OC(F)(F)F)cc4)c23)cc1 ZINC000004237439 194385805 /nfs/dbraw/zinc/38/58/05/194385805.db2.gz YCJOCZBIXAWBHH-FXAWDEMLSA-N 0 0 479.458 4.545 40 30 biogenic,in-vitro JJEBRN Cc1ccc(S(=O)(=O)/N=C2\SN(c3ccc(Cl)cc3)[S@@](=O)N2Cc2ccccc2)cc1 ZINC000004265323 194386783 /nfs/dbraw/zinc/38/67/83/194386783.db2.gz ZOTBERVGSYYRIZ-HOQCJHPKSA-N 0 0 492.047 4.942 40 30 JJEBRN CC(=O)/C(=N\c1ccccc1)c1cc(/C(=N/c2ccccc2)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004701123 194393879 /nfs/dbraw/zinc/39/38/79/194393879.db2.gz ZFMGMYJNWMNIAH-OGGGYYITSA-N 0 0 458.430 4.923 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000004761280 194395870 /nfs/dbraw/zinc/39/58/70/194395870.db2.gz JYTJWOBTQSDMAD-HGMMTPDKSA-N 0 0 494.632 4.632 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000004761293 194395948 /nfs/dbraw/zinc/39/59/48/194395948.db2.gz JYTJWOBTQSDMAD-YRSQORNKSA-N 0 0 494.632 4.632 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000004765397 194396930 /nfs/dbraw/zinc/39/69/30/194396930.db2.gz MNEBSHCWBGSCNJ-HGMMTPDKSA-N 0 0 473.569 4.918 40 30 JJEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000004765376 194396957 /nfs/dbraw/zinc/39/69/57/194396957.db2.gz MNEBSHCWBGSCNJ-WQWSHVPRSA-N 0 0 473.569 4.918 40 30 JJEBRN C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 ZINC000058865155 195385560 /nfs/dbraw/zinc/38/55/60/195385560.db2.gz NGMHAPFCPLXBQW-QWYUUOJISA-N 0 0 476.601 4.884 40 30 JJEBRN CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000058884169 195386249 /nfs/dbraw/zinc/38/62/49/195386249.db2.gz DPMDGTKOTQQPIO-GUKAZZPRSA-N 0 0 458.518 4.761 40 30 JJEBRN CC/N=C1\S/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1CC ZINC000059104769 195388237 /nfs/dbraw/zinc/38/82/37/195388237.db2.gz YQVMCJZKNHPSBV-QJLDTMHYSA-N 0 0 491.972 4.817 40 30 JJEBRN CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I ZINC000059105878 195388800 /nfs/dbraw/zinc/38/88/00/195388800.db2.gz HSWJTEYVIAVALA-MHWRWJLKSA-N 0 0 468.291 4.721 40 30 JJEBRN C#CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105937 195388980 /nfs/dbraw/zinc/38/89/80/195388980.db2.gz LKCNYORJCZWPRF-VCHYOVAHSA-N 0 0 461.312 4.500 40 30 JJEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1cccc2ccccc21 ZINC000059139960 195393114 /nfs/dbraw/zinc/39/31/14/195393114.db2.gz VVRCYKWHQYTSCB-UHFFFAOYSA-N 0 0 486.593 4.755 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C ZINC000059294547 195397102 /nfs/dbraw/zinc/39/71/02/195397102.db2.gz DEFQBCREBCDOSY-PKNBQFBNSA-N 0 0 451.460 4.925 40 30 JJEBRN CCCCCCCCCCCCCCCCCCNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000059365311 195398116 /nfs/dbraw/zinc/39/81/16/195398116.db2.gz HQHQCEKUGWOYPS-TWFMJERGSA-N 0 0 495.705 4.528 40 30 JJEBRN C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 ZINC000062750966 195430849 /nfs/dbraw/zinc/43/08/49/195430849.db2.gz XUJBMHUBKLOJFF-UHFFFAOYSA-N 0 0 487.423 4.988 40 30 JJEBRN C#CCOc1ccc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O ZINC000016136170 518326273 /nfs/dbraw/zinc/32/62/73/518326273.db2.gz GESWFMCOFAWHPM-UHFFFAOYSA-N 0 0 456.885 4.935 40 30 JJEBRN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840722 518742371 /nfs/dbraw/zinc/74/23/71/518742371.db2.gz GLWUHGQKFXRKSF-MRAHTYGOSA-N 0 0 475.699 4.851 40 30 biogenic,in-vitro JJEBRN C=CCN(CC=C)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1 ZINC000001434817 518769576 /nfs/dbraw/zinc/76/95/76/518769576.db2.gz NJZQXNAZWAZLRN-UHFFFAOYSA-N 0 0 478.355 4.881 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S ZINC000026712546 518828598 /nfs/dbraw/zinc/82/85/98/518828598.db2.gz UNMIKPYENGFVGQ-XLNRJJMWSA-N 0 0 455.601 4.857 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O ZINC000015013472 518840930 /nfs/dbraw/zinc/84/09/30/518840930.db2.gz CZVMNBZFFKFEMA-GZTJUZNOSA-N 0 0 464.328 4.921 40 30 JJEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 ZINC000010693669 519037150 /nfs/dbraw/zinc/03/71/50/519037150.db2.gz DXUYZJTXRFGWNX-UHFFFAOYSA-N 0 0 483.417 4.739 40 30 JJEBRN CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000009059180 519887056 /nfs/dbraw/zinc/88/70/56/519887056.db2.gz FDNCQWGWJCYQHP-KQAYJTRBSA-N 0 0 487.423 4.960 40 30 JJEBRN CCCC1=C(C(=O)OCC)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037387 519894063 /nfs/dbraw/zinc/89/40/63/519894063.db2.gz KLZFHBOXQSQEFN-XGRCMKMKSA-N 0 0 494.613 4.637 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020561218 520208909 /nfs/dbraw/zinc/20/89/09/520208909.db2.gz PXCPIHNNBYKNEU-WOVYWWTOSA-N 0 0 466.361 4.560 40 30 JJEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000035898273 520210130 /nfs/dbraw/zinc/21/01/30/520210130.db2.gz PXCPIHNNBYKNEU-RDBACFOTSA-N 0 0 466.361 4.560 40 30 JJEBRN CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000014943508 520297712 /nfs/dbraw/zinc/29/77/12/520297712.db2.gz YOEYAEOKPLRTHV-VSUDMRMVSA-N 0 0 450.535 4.715 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000037223934 520501548 /nfs/dbraw/zinc/50/15/48/520501548.db2.gz NDZHXORLOUSARU-HUVFLSCGSA-N 0 0 477.532 4.540 40 30 JJEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3cc(OC)ccc3c2)c([N+](=O)[O-])c1 ZINC000033687275 520796896 /nfs/dbraw/zinc/79/68/96/520796896.db2.gz UHNMNHPHGFOZRL-JLPGSUDCSA-N 0 0 470.551 4.623 40 30 JJEBRN CCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1 ZINC000036629279 520865445 /nfs/dbraw/zinc/86/54/45/520865445.db2.gz JWRBIRVAKOADQY-ZHACJKMWSA-N 0 0 462.575 4.919 40 30 JJEBRN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000016249433 520891078 /nfs/dbraw/zinc/89/10/78/520891078.db2.gz ZOYYPOVRAFZILQ-WOJGMQOQSA-N 0 0 486.329 4.942 40 30 JJEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000006089449 521390083 /nfs/dbraw/zinc/39/00/83/521390083.db2.gz LTZXPUQLMYNIGB-UHFFFAOYSA-N 0 0 467.572 4.895 40 30 JJEBRN CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)NC)c2)C2=C1CC(C)(C)CC2=O ZINC000016681474 521541925 /nfs/dbraw/zinc/54/19/25/521541925.db2.gz TUCJQIDPZONILF-UHFFFAOYSA-N 0 0 464.606 4.517 40 30 JJEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000035913033 522239041 /nfs/dbraw/zinc/23/90/41/522239041.db2.gz ZZTRMSHAVDWZQF-YTFZCUSUSA-N 0 0 480.388 4.948 40 30 JJEBRN CN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000009261485 523675557 /nfs/dbraw/zinc/67/55/57/523675557.db2.gz BXRKAULGMYMKRX-GJHWIIEUSA-N 0 0 462.619 4.747 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1OC ZINC000008926807 523943926 /nfs/dbraw/zinc/94/39/26/523943926.db2.gz NRRGQIQJFPUHQW-XMMPIXPASA-N 0 0 461.489 4.664 40 30 JJEBRN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000006176965 524108542 /nfs/dbraw/zinc/10/85/42/524108542.db2.gz HMOCEAVSJNUFLR-HXUWFJFHSA-N 0 0 465.303 4.636 40 30 JJEBRN COc1ccc(N2C(=O)C(=NNc3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000016982054 524385830 /nfs/dbraw/zinc/38/58/30/524385830.db2.gz BSODCYLLIMSXJG-SZXQPVLSSA-N 0 0 478.961 4.790 40 30 JJEBRN Cc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1Cl ZINC000013477981 525326246 /nfs/dbraw/zinc/32/62/46/525326246.db2.gz BNDIUYDEYCMFTD-ZMOGYAJESA-N 0 0 458.353 4.513 40 30 JJEBRN COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000036556740 525436433 /nfs/dbraw/zinc/43/64/33/525436433.db2.gz UELGRYBRMVCZON-TWJOJJKGSA-N 0 0 454.526 4.818 40 30 JJEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@@H]43)C2)cc1 ZINC000025541879 525624190 /nfs/dbraw/zinc/62/41/90/525624190.db2.gz IBHFZMCPHMBFDW-QOZNOAMVSA-N 0 0 458.620 4.860 40 30 JJEBRN N#CCCN(C(=O)CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1 ZINC000012377606 526447788 /nfs/dbraw/zinc/44/77/88/526447788.db2.gz RPHXKHRYZMWOQY-XDJHFCHBSA-N 0 0 455.992 4.878 40 30 JJEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000012377395 526514556 /nfs/dbraw/zinc/51/45/56/526514556.db2.gz FZEQXOVUSCGIDA-HKQJZWTQSA-N 0 0 471.919 4.725 40 30 JJEBRN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1Cc1ccco1)CCCC2 ZINC000006552389 526531900 /nfs/dbraw/zinc/53/19/00/526531900.db2.gz LOHJBLQORJVJBW-UHFFFAOYSA-N 0 0 476.583 4.581 40 30 JJEBRN O=C1CC(c2ccccc2O)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000020800750 526961337 /nfs/dbraw/zinc/96/13/37/526961337.db2.gz RSEVOPHULNYEDZ-UHFFFAOYSA-N 0 0 452.554 4.637 40 30 JJEBRN O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1cc(O)c(O)c(Br)c1 ZINC000015016234 527043681 /nfs/dbraw/zinc/04/36/81/527043681.db2.gz WKSFYLJVVAYFFT-MLPAPPSSSA-N 0 0 459.243 4.771 40 30 JJEBRN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000008654930 527103404 /nfs/dbraw/zinc/10/34/04/527103404.db2.gz WIYJYLSEIMXMDN-LSIOVLHASA-N 0 0 475.486 4.584 40 30 JJEBRN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2I)C2=C(CC(C)(C)CC2=O)N1 ZINC000000820495 553786154 /nfs/dbraw/zinc/78/61/54/553786154.db2.gz JZCJDCZBPVLXHO-IBGZPJMESA-N 0 0 479.358 4.847 40 30 JJEBRN COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(Br)c1OCc1ccccc1 ZINC000000936859 553873917 /nfs/dbraw/zinc/87/39/17/553873917.db2.gz PYYFFOWBVSDRFE-NRFANRHFSA-N 0 0 481.350 4.650 40 30 JJEBRN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1 ZINC000001010135 553899556 /nfs/dbraw/zinc/89/95/56/553899556.db2.gz NKNQLPXWUDHUIR-UHFFFAOYSA-N 0 0 450.467 4.835 40 30 JJEBRN Cc1c(NC(=S)NN=Cc2c3ccccc3[nH]c2-c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001452146 553974181 /nfs/dbraw/zinc/97/41/81/553974181.db2.gz AFXJATUNNVRBMA-OGLMXYFKSA-N 0 0 480.597 4.953 40 30 JJEBRN CCCOC(=O)CC1=C(O)C(=C2c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001809250 553992280 /nfs/dbraw/zinc/99/22/80/553992280.db2.gz FHCXXNIWQAXRKV-XGIGFIBQSA-N 0 0 451.569 4.547 40 30 JJEBRN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000006077299 554502749 /nfs/dbraw/zinc/50/27/49/554502749.db2.gz DGTIXHCMUSFQSI-SSOJOUAXSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000006077265 554502859 /nfs/dbraw/zinc/50/28/59/554502859.db2.gz DGTIXHCMUSFQSI-NSYGIPOTSA-N 0 0 455.514 4.684 40 30 JJEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 ZINC000006878230 554559370 /nfs/dbraw/zinc/55/93/70/554559370.db2.gz IYPQAXJJYZYUFI-UHFFFAOYSA-N 0 0 470.645 4.509 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1 ZINC000009448716 555221653 /nfs/dbraw/zinc/22/16/53/555221653.db2.gz VGMPZXCOALNYNL-UHFFFAOYSA-N 0 0 490.370 4.775 40 30 JJEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCO4)c(C#N)c1C ZINC000013503615 555461276 /nfs/dbraw/zinc/46/12/76/555461276.db2.gz JZUAADAZHVJZCT-UHFFFAOYSA-N 0 0 483.571 4.675 40 30 JJEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000013845462 555633659 /nfs/dbraw/zinc/63/36/59/555633659.db2.gz LXOOZEPBLZFCEP-UHFFFAOYSA-N 0 0 493.614 4.906 40 30 JJEBRN CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1Br ZINC000020196712 555696107 /nfs/dbraw/zinc/69/61/07/555696107.db2.gz UWLDRMIHAVRFHA-SSDVNMTOSA-N 0 0 472.177 4.751 40 30 JJEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 ZINC000014133466 555701818 /nfs/dbraw/zinc/70/18/18/555701818.db2.gz DOSBKLDVBDWUKC-UHFFFAOYSA-N 0 0 494.617 4.958 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000014134154 555702114 /nfs/dbraw/zinc/70/21/14/555702114.db2.gz PUJROBRXVLYNOF-UHFFFAOYSA-N 0 0 494.379 4.571 40 30 JJEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000014134135 555702123 /nfs/dbraw/zinc/70/21/23/555702123.db2.gz CAHOSAWEGPTLAR-UHFFFAOYSA-N 0 0 490.416 4.740 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCCc1ccccc1 ZINC000014134263 555702721 /nfs/dbraw/zinc/70/27/21/555702721.db2.gz PAQZTZBAPTYOEM-UHFFFAOYSA-N 0 0 464.635 4.926 40 30 JJEBRN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C(=O)OC ZINC000014134248 555702828 /nfs/dbraw/zinc/70/28/28/555702828.db2.gz SMRFOBKVOLEOCT-UHFFFAOYSA-N 0 0 494.617 4.992 40 30 JJEBRN N#CCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020234253 555725926 /nfs/dbraw/zinc/72/59/26/555725926.db2.gz GMFFNWCHZNSYMH-UHFFFAOYSA-N 0 0 474.369 4.893 40 30 JJEBRN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000014395456 555801841 /nfs/dbraw/zinc/80/18/41/555801841.db2.gz ISYDGLHYVIHVHF-UHFFFAOYSA-N 0 0 459.369 4.536 40 30 JJEBRN C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000022110835 555877937 /nfs/dbraw/zinc/87/79/37/555877937.db2.gz CYYVIHBHPUOSJV-UHFFFAOYSA-N 0 0 478.778 4.865 40 30 JJEBRN Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000012017256 555884993 /nfs/dbraw/zinc/88/49/93/555884993.db2.gz RGHRGTBKBUTSJT-SGNDLWITSA-N 0 0 469.566 4.858 40 30 JJEBRN COC(=O)c1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 ZINC000015220924 555885119 /nfs/dbraw/zinc/88/51/19/555885119.db2.gz KZNIEQWOTOBYLS-QMFOPCRCSA-N 0 0 461.949 4.894 40 30 JJEBRN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000022746223 555951101 /nfs/dbraw/zinc/95/11/01/555951101.db2.gz ZHMWYHGUKLIZHR-LHSJRXKWSA-N 0 0 488.441 4.869 40 30 JJEBRN CCCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC)CC)c(OCCC)c1 ZINC000012562669 556056831 /nfs/dbraw/zinc/05/68/31/556056831.db2.gz ZLNQGVSZXJJZAF-JJIBRWJFSA-N 0 0 492.598 4.649 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000015920282 556067649 /nfs/dbraw/zinc/06/76/49/556067649.db2.gz SLZZUMQTBQDXRN-JOCHJYFZSA-N 0 0 467.905 4.771 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@H]3c3ccco3)c2c1 ZINC000015920309 556067809 /nfs/dbraw/zinc/06/78/09/556067809.db2.gz HGDFXAFHTAOWEQ-XMMPIXPASA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(OC)c3)c2c1 ZINC000015920325 556067881 /nfs/dbraw/zinc/06/78/81/556067881.db2.gz IZJYKYSGIXBCKJ-DEOSSOPVSA-N 0 0 472.497 4.599 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920437 556068672 /nfs/dbraw/zinc/06/86/72/556068672.db2.gz ZUCLBGCNQTVHNZ-VWLOTQADSA-N 0 0 467.525 4.701 40 30 JJEBRN N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 ZINC000012847049 556117490 /nfs/dbraw/zinc/11/74/90/556117490.db2.gz LPENBAUXEGFUGN-DYESRHJHSA-N 0 0 483.450 4.981 40 30 JJEBRN C=CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000026456792 556254067 /nfs/dbraw/zinc/25/40/67/556254067.db2.gz HTCKGYCWGVTSAP-QLXKLKPCSA-N 0 0 473.573 4.816 40 30 JJEBRN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 ZINC000026456463 556254070 /nfs/dbraw/zinc/25/40/70/556254070.db2.gz WFBYLUMOBYDRDV-CJAUYULYSA-N 0 0 455.514 4.684 40 30 JJEBRN COc1ccccc1NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1 ZINC000013076125 556278146 /nfs/dbraw/zinc/27/81/46/556278146.db2.gz GVUBTXSAUOHXKL-AFUMVMLFSA-N 0 0 469.950 4.897 40 30 JJEBRN Cc1ccc(S(=O)(=O)NC(=Nc2nc(C)cc(C)n2)NCCc2c[nH]c3ccc(Cl)cc23)cc1 ZINC000018063651 556281952 /nfs/dbraw/zinc/28/19/52/556281952.db2.gz SZURQLNLGGSONH-UHFFFAOYSA-N 0 0 497.024 4.526 40 30 JJEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)COc2ccc(Cl)cc2)n1 ZINC000018077236 556283890 /nfs/dbraw/zinc/28/38/90/556283890.db2.gz OPLQUROKKWOQIV-UHFFFAOYSA-N 0 0 494.958 4.573 40 30 JJEBRN FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@@H]1CCCO1 ZINC000013098396 556297178 /nfs/dbraw/zinc/29/71/78/556297178.db2.gz CZKNMVUFTWNBGV-LYFPKLOXSA-N 0 0 487.528 4.551 40 30 JJEBRN COc1ccc(/C(C)=N\OC(=O)c2c(C)onc2-c2ccccc2Cl)cc1CN1CCOCC1 ZINC000031761598 556402882 /nfs/dbraw/zinc/40/28/82/556402882.db2.gz RWFOAHFPQQDTQL-YUMHPJSZSA-N 0 0 483.952 4.725 40 30 JJEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)c1 ZINC000032504368 556438571 /nfs/dbraw/zinc/43/85/71/556438571.db2.gz OTYAKZXRQYLDCT-XUDGMRMMSA-N 0 0 492.622 4.631 40 30 JJEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504370 556438632 /nfs/dbraw/zinc/43/86/32/556438632.db2.gz JLWOOTJTYMZFCE-WRBPGETISA-N 0 0 492.622 4.631 40 30 JJEBRN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000032604114 556450057 /nfs/dbraw/zinc/45/00/57/556450057.db2.gz MZDFWWYDPYFQOB-UHFFFAOYSA-N 0 0 486.981 4.589 40 30 JJEBRN CCCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000059484743 569605204 /nfs/dbraw/zinc/60/52/04/569605204.db2.gz JFFWPWNYJCOLAU-ZVHZXABRSA-N 0 0 458.356 4.795 40 30 JJEBRN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OC(=O)c1ccc(F)cc1 ZINC000059597027 569607227 /nfs/dbraw/zinc/60/72/27/569607227.db2.gz NESGSNDQHIYFFG-UHFFFAOYSA-N 0 0 477.455 4.847 40 30 JJEBRN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C ZINC000033422246 569626118 /nfs/dbraw/zinc/62/61/18/569626118.db2.gz KSUVWLZABDBKJO-QHCPKHFHSA-N 0 0 478.618 4.883 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033491520 569626984 /nfs/dbraw/zinc/62/69/84/569626984.db2.gz YSUZYMWGBFNWEW-LJQANCHMSA-N 0 0 463.607 4.611 40 30 JJEBRN CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C2=C1CCCC2=O ZINC000033617110 569628834 /nfs/dbraw/zinc/62/88/34/569628834.db2.gz IGDAGJXHRKLDIG-UHFFFAOYSA-N 0 0 474.532 4.886 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033632954 569629216 /nfs/dbraw/zinc/62/92/16/569629216.db2.gz JOGYQZSABJRIOS-IBGZPJMESA-N 0 0 463.607 4.611 40 30 JJEBRN COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 ZINC000033684483 569630721 /nfs/dbraw/zinc/63/07/21/569630721.db2.gz PADSVZNIFBIVIQ-UHFFFAOYSA-N 0 0 486.568 4.756 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033715368 569631654 /nfs/dbraw/zinc/63/16/54/569631654.db2.gz POKIMXGUOQWBCR-GOSISDBHSA-N 0 0 481.597 4.750 40 30 JJEBRN C/C(=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2 ZINC000035132377 569675545 /nfs/dbraw/zinc/67/55/45/569675545.db2.gz IQDIJKORCNOCPE-UCQKPKSFSA-N 0 0 454.533 4.814 40 30 JJEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccs2)cc1OC ZINC000035147308 569676000 /nfs/dbraw/zinc/67/60/00/569676000.db2.gz YOCPUDGBSDSHLQ-MYHFBWBUSA-N 0 0 475.566 4.986 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035164001 569676453 /nfs/dbraw/zinc/67/64/53/569676453.db2.gz BBXCQOGWSKYGRT-SANMLTNESA-N 0 0 498.535 4.712 40 30 JJEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000035164876 569676846 /nfs/dbraw/zinc/67/68/46/569676846.db2.gz PIWAUEDLIAGTHS-VWLOTQADSA-N 0 0 497.507 4.906 40 30 JJEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000085902519 569716489 /nfs/dbraw/zinc/71/64/89/569716489.db2.gz CAYKWSOIEDZWET-DNFHLZIFSA-N 0 0 465.638 4.784 40 30 JJEBRN CCOC(=O)c1c(C)[nH]c(/C=N\NC(=S)NCc2ccccc2)c1Cc1cccc(Cl)c1 ZINC000096840142 569743283 /nfs/dbraw/zinc/74/32/83/569743283.db2.gz MDCHFQUEBRSTOK-DICXZTSXSA-N 0 0 469.010 4.742 40 30 JJEBRN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(O)c2)cc1OC ZINC000096901805 569743556 /nfs/dbraw/zinc/74/35/56/569743556.db2.gz MYUQNEQYJJJKPW-BCHFMIIMSA-N 0 0 477.557 4.723 40 30 JJEBRN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCCS/C3=N\c3ccccc3)c2)cc1 ZINC000097980284 569748363 /nfs/dbraw/zinc/74/83/63/569748363.db2.gz RRJDNHKXBNTSEY-QPLCGJKRSA-N 0 0 495.626 4.787 40 30 JJEBRN CCN(CC)C(=O)[C@@H]1CCCN(CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1 ZINC000100187275 569754981 /nfs/dbraw/zinc/75/49/81/569754981.db2.gz SNFQSICXRFOXQJ-ABWHMFLMSA-N 0 0 486.538 4.711 40 30 JJEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 ZINC000100936797 569776643 /nfs/dbraw/zinc/77/66/43/569776643.db2.gz JUVCWGOWGVBILI-UTBQXENNSA-N 0 0 479.023 4.842 40 30 JJEBRN CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973742 569778315 /nfs/dbraw/zinc/77/83/15/569778315.db2.gz LDEMGSHPAUVGHG-FXJLNIFMSA-N 0 0 485.606 4.661 40 30 JJEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000101316834 569792849 /nfs/dbraw/zinc/79/28/49/569792849.db2.gz LJZKLHPSFRBXLX-TUBZRUKKSA-N 0 0 494.988 4.931 40 30 JJEBRN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(I)cc3)o2)c1C#N ZINC000038199800 569800816 /nfs/dbraw/zinc/80/08/16/569800816.db2.gz IBBXVEYHTWBVAP-KSEXSDGBSA-N 0 0 472.286 4.719 40 30 JJEBRN CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000101715959 569803362 /nfs/dbraw/zinc/80/33/62/569803362.db2.gz KZRLUYFLVBHNAH-CYNURGJPSA-N 0 0 499.761 4.535 40 30 JJEBRN CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)c(Cl)c1 ZINC000102962263 569830200 /nfs/dbraw/zinc/83/02/00/569830200.db2.gz FQGWWVWDAINVRW-NWIBBQCFSA-N 0 0 479.961 4.867 40 30 JJEBRN Cc1ccc(NC(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293874 569844912 /nfs/dbraw/zinc/84/49/12/569844912.db2.gz YHYNNFTUUWTGOF-SRVFIASISA-N 0 0 453.494 4.621 40 30 JJEBRN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC ZINC000106732859 569855275 /nfs/dbraw/zinc/85/52/75/569855275.db2.gz HAMWVHYKBXXERE-UNOMPAQXSA-N 0 0 458.333 4.706 40 30 JJEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC ZINC000106783571 569855778 /nfs/dbraw/zinc/85/57/78/569855778.db2.gz NCFUDFQEBUUFOF-ZHZULCJRSA-N 0 0 457.935 4.784 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000107633594 569856775 /nfs/dbraw/zinc/85/67/75/569856775.db2.gz JWFXBZZVKXYNQE-KRWDZBQOSA-N 0 0 484.025 4.956 40 30 JJEBRN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000107682024 569856967 /nfs/dbraw/zinc/85/69/67/569856967.db2.gz BRSWPRZUDQBTPQ-UHFFFAOYSA-N 0 0 452.967 4.982 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000107831862 569857635 /nfs/dbraw/zinc/85/76/35/569857635.db2.gz DIBPUQLVJKBWRK-UHFFFAOYSA-N 0 0 467.551 4.607 40 30 JJEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000107985320 569858131 /nfs/dbraw/zinc/85/81/31/569858131.db2.gz OJOPAWCHPXFEMC-KRWDZBQOSA-N 0 0 481.597 4.948 40 30 JJEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000108056980 569858446 /nfs/dbraw/zinc/85/84/46/569858446.db2.gz SHICPPTYCHWEAY-UHFFFAOYSA-N 0 0 480.590 4.513 40 30 JJEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000166169925 569868017 /nfs/dbraw/zinc/86/80/17/569868017.db2.gz AFUUSBAAQZXIIY-QYTZQGLJSA-N 0 0 476.601 4.884 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000170233605 569872777 /nfs/dbraw/zinc/87/27/77/569872777.db2.gz QCUQNCDEYXTGMQ-HXUWFJFHSA-N 0 0 458.352 4.843 40 30 JJEBRN C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000197695520 569873739 /nfs/dbraw/zinc/87/37/39/569873739.db2.gz APBZZMZQNKVNQN-OGRZUZBBSA-N 0 0 482.630 4.945 40 30 JJEBRN C=CCOC(=O)c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 ZINC000216834232 569879681 /nfs/dbraw/zinc/87/96/81/569879681.db2.gz KHPQQOZWOWGVRT-UHFFFAOYSA-N 0 0 456.251 4.751 40 30 JJEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl ZINC000223170943 569901876 /nfs/dbraw/zinc/90/18/76/569901876.db2.gz WMJGVBROAYGSSJ-DEOSSOPVSA-N 0 0 480.967 4.800 40 30 JJEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl ZINC000223241932 569904664 /nfs/dbraw/zinc/90/46/64/569904664.db2.gz ONVBUEUTPOZLMD-RUZDIDTESA-N 0 0 493.003 4.670 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O ZINC000224571676 569949027 /nfs/dbraw/zinc/94/90/27/569949027.db2.gz UIWHRGHNBDLAEW-UHFFFAOYSA-N 0 0 495.000 4.630 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1 ZINC000224909057 569962936 /nfs/dbraw/zinc/96/29/36/569962936.db2.gz CFATZXKCQGIJBF-UHFFFAOYSA-N 0 0 495.051 4.688 40 30 JJEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000224918272 569963375 /nfs/dbraw/zinc/96/33/75/569963375.db2.gz LDGHYWLMVGWCEZ-UHFFFAOYSA-N 0 0 488.660 4.575 40 30 JJEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000408596195 569966767 /nfs/dbraw/zinc/96/67/67/569966767.db2.gz QEPGATUGMNZWSW-UHFFFAOYSA-N 0 0 463.563 4.691 40 30 JJEBRN Fc1ccc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c(F)c1 ZINC000408603582 569970050 /nfs/dbraw/zinc/97/00/50/569970050.db2.gz RTROUUMHBMZQQT-JFLMPSFJSA-N 0 0 461.476 4.622 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408607668 569971583 /nfs/dbraw/zinc/97/15/83/569971583.db2.gz NEUCVJRIHOBIMA-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)s1 ZINC000225068252 569973195 /nfs/dbraw/zinc/97/31/95/569973195.db2.gz ZVFAXSBSDCLJPQ-UHFFFAOYSA-N 0 0 495.051 4.688 40 30 JJEBRN C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O ZINC000408613895 569973652 /nfs/dbraw/zinc/97/36/52/569973652.db2.gz YJOYJGZAHLBTDN-UHFFFAOYSA-N 0 0 468.962 4.775 40 30 JJEBRN C=CCOc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 ZINC000408626281 569980589 /nfs/dbraw/zinc/98/05/89/569980589.db2.gz WBDLUQLUTBGLLK-UHFFFAOYSA-N 0 0 463.770 4.616 40 30 JJEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408630884 569982544 /nfs/dbraw/zinc/98/25/44/569982544.db2.gz XNQFSWXKFDBMTL-UHFFFAOYSA-N 0 0 450.560 4.702 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000408702499 570022514 /nfs/dbraw/zinc/02/25/14/570022514.db2.gz FLQFDNGOAVSCTR-GOSISDBHSA-N 0 0 464.381 4.904 40 30 JJEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408702421 570022556 /nfs/dbraw/zinc/02/25/56/570022556.db2.gz CCXHVOYXSSEBEH-HXUWFJFHSA-N 0 0 458.898 4.642 40 30 JJEBRN N#Cc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000225863151 570025442 /nfs/dbraw/zinc/02/54/42/570025442.db2.gz TZLXSCSUNIGNPK-UHFFFAOYSA-N 0 0 451.935 4.605 40 30 JJEBRN CCN(CC)c1nc(N=NCc2c(O)ccc3ccccc32)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000408720974 570026659 /nfs/dbraw/zinc/02/66/59/570026659.db2.gz CBAMALBNBZOJFK-MYYYXRDXSA-N 0 0 472.509 4.674 40 30 JJEBRN COc1c(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc(Br)cc1[N+](=O)[O-] ZINC000408721205 570026676 /nfs/dbraw/zinc/02/66/76/570026676.db2.gz MHPQOYNWYBZZJU-PXNMLYILSA-N 0 0 462.325 4.874 40 30 JJEBRN COc1c(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408721224 570026841 /nfs/dbraw/zinc/02/68/41/570026841.db2.gz MUEJHLKKUZCQJD-ZVBGSRNCSA-N 0 0 486.238 4.932 40 30 JJEBRN CCOc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1OC ZINC000408748259 570033198 /nfs/dbraw/zinc/03/31/98/570033198.db2.gz AYCBUAHZECWNKP-LICLKQGHSA-N 0 0 480.327 4.590 40 30 JJEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc4c(c3)OCO4)c(Br)c2)nc1 ZINC000408749664 570033698 /nfs/dbraw/zinc/03/36/98/570033698.db2.gz IJMOXPLNWNESOA-AQHIEDMUSA-N 0 0 471.267 4.506 40 30 JJEBRN CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1OC ZINC000408750008 570033833 /nfs/dbraw/zinc/03/38/33/570033833.db2.gz WDWTWACTXVDFLF-GZTJUZNOSA-N 0 0 480.327 4.590 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1F ZINC000408751112 570034283 /nfs/dbraw/zinc/03/42/83/570034283.db2.gz WODKOXKTGKNXMQ-VROXFSQNSA-N 0 0 475.274 4.925 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cc(Br)ccc1O ZINC000408753392 570034896 /nfs/dbraw/zinc/03/48/96/570034896.db2.gz PBYRCBRHFMLBSW-MKMNVTDBSA-N 0 0 454.689 4.608 40 30 JJEBRN COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)c(Br)c1OC ZINC000408754070 570035078 /nfs/dbraw/zinc/03/50/78/570035078.db2.gz SYDHZMBYDWQQTK-OQLLNIDSSA-N 0 0 478.324 4.575 40 30 JJEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)S2)cc1 ZINC000408754977 570035366 /nfs/dbraw/zinc/03/53/66/570035366.db2.gz LYJTUHKGKUOEIB-STZFKDTASA-N 0 0 495.538 4.563 40 30 JJEBRN CCOc1cc(C#N)cc(I)c1OCc1ccc(Br)cc1 ZINC000226329289 570037527 /nfs/dbraw/zinc/03/75/27/570037527.db2.gz NZKUNTJJSCZVFA-UHFFFAOYSA-N 0 0 458.093 4.903 40 30 JJEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(OC)c1OC ZINC000408764558 570037704 /nfs/dbraw/zinc/03/77/04/570037704.db2.gz JGRBYLXSISSGHA-YVLHZVERSA-N 0 0 477.380 4.983 40 30 JJEBRN CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000408776735 570040394 /nfs/dbraw/zinc/04/03/94/570040394.db2.gz QEFGRRUCVNSPHQ-RPPGKUMJSA-N 0 0 488.327 4.769 40 30 JJEBRN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1OCC ZINC000408795857 570044465 /nfs/dbraw/zinc/04/44/65/570044465.db2.gz MUYPLOHZJZNPJC-HXUWFJFHSA-N 0 0 453.922 4.879 40 30 JJEBRN CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCC#N ZINC000408816254 570050643 /nfs/dbraw/zinc/05/06/43/570050643.db2.gz KZTXCHYUOHKCNP-WQRHYEAKSA-N 0 0 459.321 4.991 40 30 JJEBRN S=C1N=NCN1N=Cc1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000408810497 570048997 /nfs/dbraw/zinc/04/89/97/570048997.db2.gz KUCWTBVOYSHODW-DNTJNYDQSA-N 0 0 468.174 4.553 40 30 JJEBRN C#CCOc1ccc2ccccc2c1C([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O ZINC000408813109 570049710 /nfs/dbraw/zinc/04/97/10/570049710.db2.gz FESZAQJOVAIUOY-LQMNMMRTSA-N 0 0 476.613 4.668 40 30 JJEBRN C#CCOc1c(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc(Br)cc1OC ZINC000408823325 570052220 /nfs/dbraw/zinc/05/22/20/570052220.db2.gz NTULNQIUBSKAOR-WQRHYEAKSA-N 0 0 457.349 4.670 40 30 JJEBRN C#CCOc1c(Cl)cc([C@@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OCC ZINC000408841134 570053678 /nfs/dbraw/zinc/05/36/78/570053678.db2.gz FRYFPCYFELVCCK-QFIPXVFZSA-N 0 0 477.944 4.882 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OCC)cc1Cl ZINC000408841396 570053682 /nfs/dbraw/zinc/05/36/82/570053682.db2.gz GSILCYIWVNCWMZ-NRFANRHFSA-N 0 0 453.922 4.879 40 30 JJEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242688645 570054072 /nfs/dbraw/zinc/05/40/72/570054072.db2.gz VVVGAGBWHPFGKC-IPMKNSEASA-N 0 0 454.773 4.589 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(Br)c1 ZINC000408846522 570054705 /nfs/dbraw/zinc/05/47/05/570054705.db2.gz SUBVZGFJDFTAAD-IBGZPJMESA-N 0 0 454.320 4.589 40 30 JJEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)cc1OC ZINC000408848542 570055112 /nfs/dbraw/zinc/05/51/12/570055112.db2.gz XDDGEACQNCIWBD-FQEVSTJZSA-N 0 0 484.346 4.598 40 30 JJEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 ZINC000408875396 570061020 /nfs/dbraw/zinc/06/10/20/570061020.db2.gz IEMAJCOGCFEJBH-CHHVJCJISA-N 0 0 469.744 4.717 40 30 JJEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(F)c4)c(OC)c3)S2)cc1 ZINC000408878920 570062177 /nfs/dbraw/zinc/06/21/77/570062177.db2.gz DBMOAZDKWXIPSR-XKZIYDEJSA-N 0 0 478.501 4.954 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc2ccccc21 ZINC000408886857 570064678 /nfs/dbraw/zinc/06/46/78/570064678.db2.gz MRGWEWYRDUOGJM-WPWMEQJKSA-N 0 0 474.538 4.688 40 30 JJEBRN COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408889056 570065240 /nfs/dbraw/zinc/06/52/40/570065240.db2.gz BEVSVOYGRMROPI-QNGOZBTKSA-N 0 0 480.567 4.663 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408892611 570066130 /nfs/dbraw/zinc/06/61/30/570066130.db2.gz CFDJYGZROSFYFY-ZMOGYAJESA-N 0 0 465.358 4.893 40 30 JJEBRN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC ZINC000408896032 570067177 /nfs/dbraw/zinc/06/71/77/570067177.db2.gz JDVJWSNTOXAOCC-UHFFFAOYSA-N 0 0 470.363 4.513 40 30 JJEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000408902763 570069488 /nfs/dbraw/zinc/06/94/88/570069488.db2.gz RDEVHBXUCPSEQT-XSFVSMFZSA-N 0 0 497.016 4.859 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)NC1=S ZINC000408903655 570070188 /nfs/dbraw/zinc/07/01/88/570070188.db2.gz VLRXZUOFAGGVCB-UDWIEESQSA-N 0 0 492.984 4.894 40 30 JJEBRN Cc1cc(I)ccc1/N=C\c1ccc(O)c(I)c1 ZINC000408904755 570070426 /nfs/dbraw/zinc/07/04/26/570070426.db2.gz OELLHVKDNLJMAV-IUXPMGMMSA-N 0 0 463.056 4.660 40 30 JJEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000408908165 570071465 /nfs/dbraw/zinc/07/14/65/570071465.db2.gz BIMXECBCMRYXCW-CFRMEGHHSA-N 0 0 499.321 4.829 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc1OCC ZINC000408911763 570073167 /nfs/dbraw/zinc/07/31/67/570073167.db2.gz KOFVKTLXVYYGCJ-JUMVDPBBSA-N 0 0 468.575 4.823 40 30 JJEBRN Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000408914045 570074401 /nfs/dbraw/zinc/07/44/01/570074401.db2.gz SEUNZNPCBWAVFL-KIZKDISCSA-N 0 0 457.555 4.663 40 30 JJEBRN CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408915323 570075079 /nfs/dbraw/zinc/07/50/79/570075079.db2.gz ZOVYSXKPMFMHPY-SLHJDRLVSA-N 0 0 461.337 4.565 40 30 JJEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O ZINC000408918875 570076414 /nfs/dbraw/zinc/07/64/14/570076414.db2.gz QABVDHDPSASLMN-WOJGMQOQSA-N 0 0 493.297 4.679 40 30 JJEBRN CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(I)c1O ZINC000408930676 570079785 /nfs/dbraw/zinc/07/97/85/570079785.db2.gz AOFAHRLHIZPLFT-NKVSQWTQSA-N 0 0 450.198 4.860 40 30 JJEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1C ZINC000408926611 570078601 /nfs/dbraw/zinc/07/86/01/570078601.db2.gz XEJQPZAKMHNKIY-AFUMVMLFSA-N 0 0 458.967 4.857 40 30 JJEBRN CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccccc1 ZINC000408929793 570079462 /nfs/dbraw/zinc/07/94/62/570079462.db2.gz OEZRQDQQTZLEFM-VZNINJQSSA-N 0 0 488.613 4.834 40 30 JJEBRN C=CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC ZINC000408938578 570082046 /nfs/dbraw/zinc/08/20/46/570082046.db2.gz LBKYBBZBGNKNDI-JAIQZWGSSA-N 0 0 465.260 4.675 40 30 JJEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 ZINC000408952194 570084196 /nfs/dbraw/zinc/08/41/96/570084196.db2.gz LCMNBRGCIHQAGR-XQNSMLJCSA-N 0 0 473.554 4.994 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br ZINC000408961504 570086076 /nfs/dbraw/zinc/08/60/76/570086076.db2.gz MQRMOBMLUDORAQ-CXUHLZMHSA-N 0 0 495.782 4.854 40 30 JJEBRN COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000408961575 570086118 /nfs/dbraw/zinc/08/61/18/570086118.db2.gz NKKOHWKQUAKGMM-HYARGMPZSA-N 0 0 477.517 4.743 40 30 JJEBRN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000408966481 570087618 /nfs/dbraw/zinc/08/76/18/570087618.db2.gz OSFYZUMLAZSVHD-GZTJUZNOSA-N 0 0 479.345 4.630 40 30 JJEBRN COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCC(=O)Nc1ccccc1 ZINC000408966469 570087655 /nfs/dbraw/zinc/08/76/55/570087655.db2.gz OQRILJBSCRYSGT-PXLXIMEGSA-N 0 0 473.554 4.913 40 30 JJEBRN COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Cl ZINC000408966797 570087729 /nfs/dbraw/zinc/08/77/29/570087729.db2.gz QLTLXNXFMFKSQR-CXUHLZMHSA-N 0 0 451.331 4.745 40 30 JJEBRN CCOC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)cc1 ZINC000408987557 570092871 /nfs/dbraw/zinc/09/28/71/570092871.db2.gz BGSUJJANEIOVPS-LGMDPLHJSA-N 0 0 451.529 4.894 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)ccc2OCC#N)C1=O ZINC000409002486 570096631 /nfs/dbraw/zinc/09/66/31/570096631.db2.gz NTWXPOBEKFRLCK-AQTBWJFISA-N 0 0 485.359 4.895 40 30 JJEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC#N)c(Br)c2)C1=O ZINC000409005138 570097726 /nfs/dbraw/zinc/09/77/26/570097726.db2.gz ZITJBOIJHWHLSI-AQTBWJFISA-N 0 0 485.359 4.895 40 30 JJEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)Nc1ccccc1C ZINC000409008550 570098719 /nfs/dbraw/zinc/09/87/19/570098719.db2.gz XRMXJUVPCONSSO-FDVSRXAVSA-N 0 0 487.560 4.579 40 30 JJEBRN CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1C ZINC000409013927 570100465 /nfs/dbraw/zinc/10/04/65/570100465.db2.gz OOEMPDXULQAYLT-QQXSKIMKSA-N 0 0 462.575 4.732 40 30 JJEBRN COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409014958 570100797 /nfs/dbraw/zinc/10/07/97/570100797.db2.gz QOTQIFKCWWTDFL-CIAFOILYSA-N 0 0 459.889 4.897 40 30 JJEBRN CCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000254483859 570105782 /nfs/dbraw/zinc/10/57/82/570105782.db2.gz PIYBJPUOMKOFNU-CLFKIUQGSA-N 0 0 480.609 4.886 40 30 JJEBRN COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409030985 570105801 /nfs/dbraw/zinc/10/58/01/570105801.db2.gz GBMDATMKDUVUQP-IGLQUIOVSA-N 0 0 475.984 4.934 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O ZINC000409053017 570110684 /nfs/dbraw/zinc/11/06/84/570110684.db2.gz WAHVNCCDFMXSLL-PGMHBOJBSA-N 0 0 464.587 4.703 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)ccc2O)C1=O ZINC000409055776 570111633 /nfs/dbraw/zinc/11/16/33/570111633.db2.gz PYUYVTZTTTYBTP-YBEGLDIGSA-N 0 0 464.326 4.561 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000409058069 570112774 /nfs/dbraw/zinc/11/27/74/570112774.db2.gz QZFSVSRSFZZVOT-HMAPJEAMSA-N 0 0 487.581 4.659 40 30 JJEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409070157 570117909 /nfs/dbraw/zinc/11/79/09/570117909.db2.gz KUKTYUONIFTRFP-FOKLQQMPSA-N 0 0 457.830 4.585 40 30 JJEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409072047 570118696 /nfs/dbraw/zinc/11/86/96/570118696.db2.gz AKMIPMRLFITWCN-HRKXOBMBSA-N 0 0 481.570 4.991 40 30 JJEBRN O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1 ZINC000409074529 570119475 /nfs/dbraw/zinc/11/94/75/570119475.db2.gz MSDMBHZDGQIKFU-FYJGNVAPSA-N 0 0 461.293 4.876 40 30 JJEBRN CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N ZINC000409074882 570119588 /nfs/dbraw/zinc/11/95/88/570119588.db2.gz NQGRVZNSPAKVRR-YDZHTSKRSA-N 0 0 471.488 4.768 40 30 JJEBRN COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N ZINC000409078430 570120848 /nfs/dbraw/zinc/12/08/48/570120848.db2.gz HUIHAOMUBBASSY-ZIHVZMLCSA-N 0 0 466.584 4.526 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S1 ZINC000409081559 570121809 /nfs/dbraw/zinc/12/18/09/570121809.db2.gz PYMHBNDXKKFRMI-UVTDQMKNSA-N 0 0 458.363 4.740 40 30 JJEBRN CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 ZINC000409084909 570122842 /nfs/dbraw/zinc/12/28/42/570122842.db2.gz NISBXORUOTVEHV-ZROIWOOFSA-N 0 0 451.114 4.955 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC ZINC000409085791 570123186 /nfs/dbraw/zinc/12/31/86/570123186.db2.gz ZIUQQIYVNBDZCE-ATVHPVEESA-N 0 0 465.413 4.803 40 30 JJEBRN CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N ZINC000409085999 570123190 /nfs/dbraw/zinc/12/31/90/570123190.db2.gz XWBWIAVYDKREDR-HMAPJEAMSA-N 0 0 461.587 4.926 40 30 JJEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S1 ZINC000409086559 570123417 /nfs/dbraw/zinc/12/34/17/570123417.db2.gz QXWFAPNQBIRNDW-ZHZULCJRSA-N 0 0 469.534 4.753 40 30 JJEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1F ZINC000409087490 570123637 /nfs/dbraw/zinc/12/36/37/570123637.db2.gz YZIKLHPBWWVBOU-FYJGNVAPSA-N 0 0 454.523 4.638 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O ZINC000409089385 570124317 /nfs/dbraw/zinc/12/43/17/570124317.db2.gz ICYUUGFKFFSCLO-STZFKDTASA-N 0 0 499.560 4.761 40 30 JJEBRN COc1cccc(CN=Nc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409089942 570124474 /nfs/dbraw/zinc/12/44/74/570124474.db2.gz PHLGDBBIVKDNEK-IPBVOBEMSA-N 0 0 462.403 4.712 40 30 JJEBRN C=CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC ZINC000409091821 570125051 /nfs/dbraw/zinc/12/50/51/570125051.db2.gz SBFAKHNFNSBFPS-WJDWOHSUSA-N 0 0 475.282 4.599 40 30 JJEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000409092540 570125329 /nfs/dbraw/zinc/12/53/29/570125329.db2.gz WYAKWHWSTYKGKE-ZHZULCJRSA-N 0 0 451.544 4.532 40 30 JJEBRN CCOCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 ZINC000409093848 570125889 /nfs/dbraw/zinc/12/58/89/570125889.db2.gz AWZZGTZTTKJBKB-SIFMURAYSA-N 0 0 481.618 4.945 40 30 JJEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2ccccc2)c(I)c1 ZINC000409098678 570127593 /nfs/dbraw/zinc/12/75/93/570127593.db2.gz OSDFGNJWEWPUKM-WSDLNYQXSA-N 0 0 474.258 4.619 40 30 JJEBRN COC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409103185 570129216 /nfs/dbraw/zinc/12/92/16/570129216.db2.gz XIRKNSHMRCVVJA-TXNBCWFRSA-N 0 0 466.641 4.514 40 30 JJEBRN C=CCN1C(=O)S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C1=O ZINC000409119191 570135198 /nfs/dbraw/zinc/13/51/98/570135198.db2.gz RWLGBGNNPDYFGR-HGLKBHAMSA-N 0 0 473.332 4.699 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc3ccccc32)cc1 ZINC000409123412 570136735 /nfs/dbraw/zinc/13/67/35/570136735.db2.gz BRDSJTWKPXEAAK-XMMPIXPASA-N 0 0 455.510 4.883 40 30 JJEBRN COc1cc(Br)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409128347 570139110 /nfs/dbraw/zinc/13/91/10/570139110.db2.gz OLKMEUYYBHCAMQ-PXNMLYILSA-N 0 0 481.755 4.520 40 30 JJEBRN COc1ccc(C(=O)Oc2ccc(C=Nn3c(=O)c4ccccc4nc3C(C)C)cc2OC)cc1 ZINC000409130148 570139772 /nfs/dbraw/zinc/13/97/72/570139772.db2.gz ILECVVJHBXMJOX-UHFFFAOYSA-N 0 0 471.513 4.639 40 30 JJEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Br)cc1 ZINC000409133453 570141238 /nfs/dbraw/zinc/14/12/38/570141238.db2.gz KYKZCNWZMIKKNX-UHFFFAOYSA-N 0 0 476.330 4.823 40 30 JJEBRN COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC ZINC000409134212 570141544 /nfs/dbraw/zinc/14/15/44/570141544.db2.gz OBYYQWJHFSBFPP-DHDCSXOGSA-N 0 0 481.755 4.520 40 30 JJEBRN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000409134361 570141554 /nfs/dbraw/zinc/14/15/54/570141554.db2.gz OYCXZXNXMWYQDP-OOWTYYOUSA-N 0 0 498.495 4.513 40 30 JJEBRN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 ZINC000409134563 570141638 /nfs/dbraw/zinc/14/16/38/570141638.db2.gz WFAOHJQMYJYSMH-RZHDCUGZSA-N 0 0 473.916 4.868 40 30 JJEBRN O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000409136578 570142664 /nfs/dbraw/zinc/14/26/64/570142664.db2.gz XNUWSVIYKWGBKM-ZDLGFXPLSA-N 0 0 452.338 4.861 40 30 JJEBRN CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 ZINC000409138345 570143338 /nfs/dbraw/zinc/14/33/38/570143338.db2.gz AGUBAPDYDFJFAZ-QFIPXVFZSA-N 0 0 483.948 4.782 40 30 JJEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3c2cccc3CC)C1=O ZINC000409138696 570143520 /nfs/dbraw/zinc/14/35/20/570143520.db2.gz GRVIOKOYCAIITH-STZFKDTASA-N 0 0 451.592 4.685 40 30 JJEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000409141230 570144692 /nfs/dbraw/zinc/14/46/92/570144692.db2.gz HHMQSHQLDNXVII-HXUWFJFHSA-N 0 0 457.885 4.522 40 30 JJEBRN C#CCOc1c(Cl)cc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000409142846 570145384 /nfs/dbraw/zinc/14/53/84/570145384.db2.gz GIZCGNYYUFSPKG-LRJXLTTPSA-N 0 0 472.994 4.953 40 30 JJEBRN COc1ccc(C(=O)Oc2ccc(C=Nn3c(=O)c4ccccc4nc3-c3ccco3)cc2OC)cc1 ZINC000409146811 570147448 /nfs/dbraw/zinc/14/74/48/570147448.db2.gz LCVFHKIQUPDOIG-UHFFFAOYSA-N 0 0 495.491 4.775 40 30 JJEBRN CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1 ZINC000409153381 570149766 /nfs/dbraw/zinc/14/97/66/570149766.db2.gz LJRYJJKWFAPQMT-LQLRGMOSSA-N 0 0 479.602 4.572 40 30 JJEBRN COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCOCC1 ZINC000409158104 570151201 /nfs/dbraw/zinc/15/12/01/570151201.db2.gz SCEYWFAIPIHLPP-MQRLXVCBSA-N 0 0 495.645 4.768 40 30 JJEBRN COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1Br ZINC000409162500 570152439 /nfs/dbraw/zinc/15/24/39/570152439.db2.gz VWWZJVUZAQPDMG-GPXHACCBSA-N 0 0 487.353 4.684 40 30 JJEBRN CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 ZINC000409174750 570156320 /nfs/dbraw/zinc/15/63/20/570156320.db2.gz OMROHUDZDSLPCW-FFTYPLOUSA-N 0 0 493.629 4.962 40 30 JJEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@H](C)c2ccccc2)S1(=O)=O ZINC000260844126 570160421 /nfs/dbraw/zinc/16/04/21/570160421.db2.gz FIELPOUADFAUGO-FQEVSTJZSA-N 0 0 458.583 4.702 40 30 JJEBRN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC ZINC000409203522 570166446 /nfs/dbraw/zinc/16/64/46/570166446.db2.gz WWHAXZCCOVQPTQ-HNEYUBDGSA-N 0 0 453.944 4.682 40 30 JJEBRN COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000409208556 570168166 /nfs/dbraw/zinc/16/81/66/570168166.db2.gz GSSAOFLHWQODOG-IKMQVZDESA-N 0 0 467.591 4.802 40 30 JJEBRN C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[n-]c(SCCCCC)n[n+]32)cc1 ZINC000261363935 570168300 /nfs/dbraw/zinc/16/83/00/570168300.db2.gz IQEZHQUVPWOORM-RUZDIDTESA-O 0 0 477.610 4.897 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(-c2ccc(F)cc2)o1 ZINC000261364803 570168798 /nfs/dbraw/zinc/16/87/98/570168798.db2.gz NVULCKPSTJLTHT-XMMPIXPASA-O 0 0 475.525 4.727 40 30 JJEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(Cl)cc1Cl ZINC000261366122 570169399 /nfs/dbraw/zinc/16/93/99/570169399.db2.gz XMDTWRMZZUHPCD-FQEVSTJZSA-O 0 0 460.366 4.635 40 30 JJEBRN CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)N1C(C)C ZINC000409210843 570169636 /nfs/dbraw/zinc/16/96/36/570169636.db2.gz LEKLHCVOJCBDRO-HFKVMNANSA-N 0 0 455.555 4.932 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC ZINC000409216828 570172924 /nfs/dbraw/zinc/17/29/24/570172924.db2.gz LYEYQJOMKMXJGO-VVBXCHJUSA-N 0 0 498.395 4.791 40 30 JJEBRN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1O ZINC000409218279 570173463 /nfs/dbraw/zinc/17/34/63/570173463.db2.gz ZWPZDWBFLDZYHD-JMIUGGIZSA-N 0 0 484.643 4.578 40 30 JJEBRN C=CCOc1ccc(Br)cc1C=C1SC(=O)N(CC(=O)c2ccccc2)C1=O ZINC000409224613 570175542 /nfs/dbraw/zinc/17/55/42/570175542.db2.gz LIPDMRXIKHLSTK-XDHOZWIPSA-N 0 0 458.333 4.933 40 30 JJEBRN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCOC)C2=O)cc1Br ZINC000409232098 570178141 /nfs/dbraw/zinc/17/81/41/570178141.db2.gz NZVXVYWFIXXEIM-UVTDQMKNSA-N 0 0 491.201 4.849 40 30 JJEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC ZINC000409233740 570178815 /nfs/dbraw/zinc/17/88/15/570178815.db2.gz WKMJYGGFJLOXGB-ZBNITPKASA-N 0 0 484.574 4.660 40 30 JJEBRN CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N[C@H](C)CO)n2)cc1 ZINC000328992517 570180744 /nfs/dbraw/zinc/18/07/44/570180744.db2.gz IWFKVDIEDSNYBZ-CYBMUJFWSA-N 0 0 461.444 5.186 40 30 JJEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409238979 570181053 /nfs/dbraw/zinc/18/10/53/570181053.db2.gz XYPGQPHJHQEAKP-CXUHLZMHSA-N 0 0 463.715 4.773 40 30 JJEBRN CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N/c1ccc(F)cc1 ZINC000409246253 570184340 /nfs/dbraw/zinc/18/43/40/570184340.db2.gz HBPNRJZMDDSVPE-JTNUTMTLSA-N 0 0 493.354 4.764 40 30 JJEBRN COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br ZINC000409250218 570185576 /nfs/dbraw/zinc/18/55/76/570185576.db2.gz QBMLYLKDPSVNFN-RQZCQDPDSA-N 0 0 495.782 4.854 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cccc1OC ZINC000408526718 570186129 /nfs/dbraw/zinc/18/61/29/570186129.db2.gz BXTHJIYTHZTNIK-ODLFYWEKSA-N 0 0 472.950 4.897 40 30 JJEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br ZINC000409255224 570186774 /nfs/dbraw/zinc/18/67/74/570186774.db2.gz YMNLYNDFNMSVRW-VCHYOVAHSA-N 0 0 491.338 4.828 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cccc1OC ZINC000408532143 570188403 /nfs/dbraw/zinc/18/84/03/570188403.db2.gz NJFABMVBSBNQSA-MOSHPQCFSA-N 0 0 452.532 4.552 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cccc1OC ZINC000408534405 570189475 /nfs/dbraw/zinc/18/94/75/570189475.db2.gz SGJAWQNWFPOUQY-MOSHPQCFSA-N 0 0 452.532 4.552 40 30 JJEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1 ZINC000409275825 570189804 /nfs/dbraw/zinc/18/98/04/570189804.db2.gz LTZYHFSMHUFWPG-INIZCTEOSA-N 0 0 495.457 4.905 40 30 JJEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 ZINC000409276558 570189947 /nfs/dbraw/zinc/18/99/47/570189947.db2.gz STSUHDKVIDZQHT-UHFFFAOYSA-N 0 0 455.175 4.989 40 30 JJEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC ZINC000409277328 570190120 /nfs/dbraw/zinc/19/01/20/570190120.db2.gz AQRMIEFNABRHEY-UHFFFAOYSA-N 0 0 470.367 4.876 40 30 JJEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cccc1OC ZINC000408536211 570190353 /nfs/dbraw/zinc/19/03/53/570190353.db2.gz YRGBAKJPQWDGGP-UNOMPAQXSA-N 0 0 470.572 4.657 40 30 JJEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC)c3OC)cc21 ZINC000409279196 570190693 /nfs/dbraw/zinc/19/06/93/570190693.db2.gz GXSOEYCSBYSTLO-UHFFFAOYSA-N 0 0 455.470 4.718 40 30 JJEBRN C=CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cccc1[N+](=O)[O-] ZINC000409280719 570191051 /nfs/dbraw/zinc/19/10/51/570191051.db2.gz KTVLLFZDBUBNMS-UHFFFAOYSA-N 0 0 471.311 4.638 40 30 JJEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2 ZINC000409281060 570191148 /nfs/dbraw/zinc/19/11/48/570191148.db2.gz LQZNIZGZNJMAOO-UHFFFAOYSA-N 0 0 492.329 4.657 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Cl)c1OC(C)=O ZINC000409281211 570191183 /nfs/dbraw/zinc/19/11/83/570191183.db2.gz LVEGKWAEVIIZDK-UHFFFAOYSA-N 0 0 492.757 4.581 40 30 JJEBRN CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409281536 570191341 /nfs/dbraw/zinc/19/13/41/570191341.db2.gz DUZLAAFEBUBPJJ-HNNXBMFYSA-N 0 0 495.377 4.737 40 30 JJEBRN CCOC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1 ZINC000409281700 570191452 /nfs/dbraw/zinc/19/14/52/570191452.db2.gz NUYYDSWRYSALND-UHFFFAOYSA-N 0 0 495.457 4.906 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Br)c1OCC#N ZINC000409282119 570191556 /nfs/dbraw/zinc/19/15/56/570191556.db2.gz ODKAPPVDEKZHBH-UHFFFAOYSA-N 0 0 495.377 5.000 40 30 JJEBRN COC(=O)c1cccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)c1 ZINC000408541738 570191582 /nfs/dbraw/zinc/19/15/82/570191582.db2.gz FQMLECSWMQOKDJ-DHRITJCHSA-N 0 0 473.445 4.739 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C ZINC000409283077 570191786 /nfs/dbraw/zinc/19/17/86/570191786.db2.gz IKNHSHOZGAVJPJ-UHFFFAOYSA-N 0 0 474.362 4.883 40 30 JJEBRN C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1O ZINC000408544172 570192417 /nfs/dbraw/zinc/19/24/17/570192417.db2.gz SMPBJQASGGMANL-GHTZIAJQSA-N 0 0 474.611 4.931 40 30 JJEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408544415 570192591 /nfs/dbraw/zinc/19/25/91/570192591.db2.gz VXNGGMJXGRYSSH-LQKURTRISA-N 0 0 489.532 4.650 40 30 JJEBRN Cc1cc(N2CCOCC2)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409287821 570193003 /nfs/dbraw/zinc/19/30/03/570193003.db2.gz ZQFJNKUWVJECDA-UHFFFAOYSA-N 0 0 464.525 4.837 40 30 JJEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(OCC#N)c1 ZINC000409289925 570193599 /nfs/dbraw/zinc/19/35/99/570193599.db2.gz PTTKGNROUZYFQF-UHFFFAOYSA-N 0 0 463.497 4.660 40 30 JJEBRN CCOc1cc2c(cc1C=Nn1c(=O)c3ccccc3nc1-c1cc3ccccc3o1)OCO2 ZINC000409290515 570193744 /nfs/dbraw/zinc/19/37/44/570193744.db2.gz MCMXCGBHNAYFPV-UHFFFAOYSA-N 0 0 453.454 4.819 40 30 JJEBRN COc1cc(OC)c(OC)cc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1 ZINC000409290568 570193879 /nfs/dbraw/zinc/19/38/79/570193879.db2.gz MHNMQKQYWJBKFH-UHFFFAOYSA-N 0 0 483.446 4.990 40 30 JJEBRN CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc(Cl)cc1OC ZINC000409293660 570194713 /nfs/dbraw/zinc/19/47/13/570194713.db2.gz LDTDGYTVNOFHOP-UHFFFAOYSA-N 0 0 464.747 4.664 40 30 JJEBRN COc1cc2c(cc1C=Nn1c(=O)c3ccccc3nc1-c1cccc(C(F)(F)F)c1)OCO2 ZINC000409291647 570194096 /nfs/dbraw/zinc/19/40/96/570194096.db2.gz DIUDGNDAJUKNBD-UHFFFAOYSA-N 0 0 467.403 4.702 40 30 JJEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2c(cccc2OC)o1 ZINC000409292318 570194275 /nfs/dbraw/zinc/19/42/75/570194275.db2.gz SUEZYUAFSHMLNZ-UHFFFAOYSA-N 0 0 497.507 4.642 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OC)c1 ZINC000409293655 570194687 /nfs/dbraw/zinc/19/46/87/570194687.db2.gz JAWKWLILDLLJPJ-CQSZACIVSA-N 0 0 458.356 4.790 40 30 JJEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c([N+](=O)[O-])c1 ZINC000409293523 570194754 /nfs/dbraw/zinc/19/47/54/570194754.db2.gz IOVAKBOIQZRDTL-UHFFFAOYSA-N 0 0 487.354 4.937 40 30 JJEBRN CCOC(=O)[C@@H](C)n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)c2ccccc21 ZINC000409294692 570194937 /nfs/dbraw/zinc/19/49/37/570194937.db2.gz BGWNJKZHUZEZOZ-OAHLLOKOSA-N 0 0 495.377 4.682 40 30 JJEBRN COC(=O)[C@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1OC ZINC000409295757 570195189 /nfs/dbraw/zinc/19/51/89/570195189.db2.gz FYGZMRKNMYDWSW-KRWDZBQOSA-N 0 0 497.507 4.641 40 30 JJEBRN COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409296865 570195571 /nfs/dbraw/zinc/19/55/71/570195571.db2.gz JLEDIVOTYSWRMH-QGZVFWFLSA-N 0 0 467.481 4.632 40 30 JJEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1OC ZINC000409296998 570195732 /nfs/dbraw/zinc/19/57/32/570195732.db2.gz JSWXFZLDFZOKSS-UHFFFAOYSA-N 0 0 453.420 4.982 40 30 JJEBRN COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409298209 570195920 /nfs/dbraw/zinc/19/59/20/570195920.db2.gz YRRONNNCHXLEAW-QGZVFWFLSA-N 0 0 467.481 4.632 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 ZINC000409299014 570196186 /nfs/dbraw/zinc/19/61/86/570196186.db2.gz YGCVDWZYSKZKHX-UHFFFAOYSA-N 0 0 458.356 4.790 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)C)c(OC)c1 ZINC000409301732 570196888 /nfs/dbraw/zinc/19/68/88/570196888.db2.gz FZZCEMWMZBLEBH-UHFFFAOYSA-N 0 0 488.382 4.798 40 30 JJEBRN Cc1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1[N+](=O)[O-] ZINC000409301717 570196893 /nfs/dbraw/zinc/19/68/93/570196893.db2.gz BYMUROUFRUZFGE-UHFFFAOYSA-N 0 0 467.279 4.826 40 30 JJEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c1 ZINC000409302699 570197122 /nfs/dbraw/zinc/19/71/22/570197122.db2.gz FDAMGUHWCQCMHT-UHFFFAOYSA-N 0 0 487.899 4.897 40 30 JJEBRN C=CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cccc1[N+](=O)[O-] ZINC000409305247 570197748 /nfs/dbraw/zinc/19/77/48/570197748.db2.gz UHRGEQMIAVMWRJ-UHFFFAOYSA-N 0 0 485.338 4.812 40 30 JJEBRN COC(=O)[C@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1OC ZINC000409305080 570197842 /nfs/dbraw/zinc/19/78/42/570197842.db2.gz MSGFJCCBMYTNMH-INIZCTEOSA-N 0 0 497.979 4.929 40 30 JJEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1Cl ZINC000409305898 570197919 /nfs/dbraw/zinc/19/79/19/570197919.db2.gz OPLKCPGSONFNTC-UHFFFAOYSA-N 0 0 476.758 4.917 40 30 JJEBRN C#CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409306667 570198183 /nfs/dbraw/zinc/19/81/83/570198183.db2.gz PUSYWQRTOKNDIY-UHFFFAOYSA-N 0 0 488.769 4.668 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1OCC#N ZINC000409308808 570198666 /nfs/dbraw/zinc/19/86/66/570198666.db2.gz YZFQOHQTEMKGBO-UHFFFAOYSA-N 0 0 450.454 4.603 40 30 JJEBRN NC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c2ccccc21 ZINC000409308495 570198701 /nfs/dbraw/zinc/19/87/01/570198701.db2.gz XNFJQPDPSYKUOT-UHFFFAOYSA-N 0 0 495.926 4.785 40 30 JJEBRN CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc1[N+](=O)[O-] ZINC000409310287 570199022 /nfs/dbraw/zinc/19/90/22/570199022.db2.gz TYSGKEWUUWUUSL-CYBMUJFWSA-N 0 0 473.327 4.862 40 30 JJEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 ZINC000409310996 570199171 /nfs/dbraw/zinc/19/91/71/570199171.db2.gz DBMAYQIPEQSSBE-UHFFFAOYSA-N 0 0 451.324 4.609 40 30 JJEBRN C#CCOc1c(CC=C)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409311582 570199260 /nfs/dbraw/zinc/19/92/60/570199260.db2.gz AYVKOXLRQIXVRD-UHFFFAOYSA-N 0 0 494.389 4.743 40 30 JJEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)cc(OC)c1O ZINC000409313701 570199609 /nfs/dbraw/zinc/19/96/09/570199609.db2.gz CYAYBXOJGGRSIA-UHFFFAOYSA-N 0 0 486.366 4.812 40 30 JJEBRN C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 ZINC000408560129 570200216 /nfs/dbraw/zinc/20/02/16/570200216.db2.gz BHKBUAUEQWXERJ-UHFFFAOYSA-N 0 0 457.625 4.978 40 30 JJEBRN C#CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cccc1OC ZINC000409317364 570200398 /nfs/dbraw/zinc/20/03/98/570200398.db2.gz PXWPAPNBMNKSRN-HNNXBMFYSA-N 0 0 468.351 4.575 40 30 JJEBRN C=CCOc1c(OC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409317724 570200583 /nfs/dbraw/zinc/20/05/83/570200583.db2.gz RMQYNROPPCPXDL-UHFFFAOYSA-N 0 0 486.366 4.576 40 30 JJEBRN C=CCc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc(OC)c1O ZINC000409319599 570200895 /nfs/dbraw/zinc/20/08/95/570200895.db2.gz JAYOZUDIWIRGIF-AWEZNQCLSA-N 0 0 470.367 4.997 40 30 JJEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000409320830 570201094 /nfs/dbraw/zinc/20/10/94/570201094.db2.gz CNFOGJKIFZYTCF-UHFFFAOYSA-N 0 0 463.719 4.945 40 30 JJEBRN CCOc1cc2c(cc1C=Nn1c(=O)c3cc(Br)ccc3nc1[C@H](C)CC)OCO2 ZINC000409325292 570201942 /nfs/dbraw/zinc/20/19/42/570201942.db2.gz XTWRPARNJYJJNO-CYBMUJFWSA-N 0 0 472.339 4.682 40 30 JJEBRN O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408564307 570202468 /nfs/dbraw/zinc/20/24/68/570202468.db2.gz YLKKCBBNHIGZHE-RDJZCZTQSA-N 0 0 498.782 4.532 40 30 JJEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)ccc1OC ZINC000409327431 570202554 /nfs/dbraw/zinc/20/25/54/570202554.db2.gz TWJDVUFAQABXKZ-CQSZACIVSA-N 0 0 458.356 4.962 40 30 JJEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1OC ZINC000409329029 570203256 /nfs/dbraw/zinc/20/32/56/570203256.db2.gz CAMUIPMMTBWXEK-PDGQHHTCSA-N 0 0 490.400 4.884 40 30 JJEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC ZINC000408566332 570203706 /nfs/dbraw/zinc/20/37/06/570203706.db2.gz FJHOXQDQTHEHRZ-NRFANRHFSA-N 0 0 458.515 4.788 40 30 JJEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Br ZINC000408573125 570205136 /nfs/dbraw/zinc/20/51/36/570205136.db2.gz SPFHVPPHSCKAQG-IBGZPJMESA-N 0 0 491.342 4.599 40 30 JJEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OCC)c2)SC1=S ZINC000408576718 570205991 /nfs/dbraw/zinc/20/59/91/570205991.db2.gz QPSMDEJDGHCMLC-JCMHNJIXSA-N 0 0 498.626 4.889 40 30 JJEBRN COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000408587833 570208433 /nfs/dbraw/zinc/20/84/33/570208433.db2.gz HKWAFGRIKGVGQQ-DSTAISPBSA-N 0 0 472.928 4.583 40 30 JJEBRN