smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN(CC#Cc1ccccc1)C(=O)c1nnc2n1CCCC2 ZINC000055282805 214301897 /nfs/dbraw/zinc/30/18/97/214301897.db2.gz BTERKDVWMVTEBH-UHFFFAOYSA-N 0 0 336.439 2.764 50 30 EFEARN C=C(C)COc1ccccc1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 ZINC000055393284 214317278 /nfs/dbraw/zinc/31/72/78/214317278.db2.gz GISRGRZLTADSPQ-UHFFFAOYSA-N 0 0 337.379 2.741 50 30 EFEARN COc1cccc(N2C[C@H](C(=O)Nc3ccc(C#N)cc3)CC2=O)c1 ZINC000008247841 201742780 /nfs/dbraw/zinc/74/27/80/201742780.db2.gz FIXPDYDOTOGFLH-CQSZACIVSA-N 0 0 335.363 2.558 50 30 EFEARN CC(C=NN1C(=S)N=NC1c1n[nH]c2c1CCC2)=Cc1ccco1 ZINC000009411253 201777112 /nfs/dbraw/zinc/77/71/12/201777112.db2.gz HIYUBIUYIOWMLI-CCLXQDPASA-N 0 0 340.412 2.976 50 30 EFEARN COC(=O)c1n[nH]cc1-c1cc(-c2cc(C)ccc2C)nc(N)c1C#N ZINC000067489888 215152900 /nfs/dbraw/zinc/15/29/00/215152900.db2.gz FSVGQNQRRCCDCL-UHFFFAOYSA-N 0 0 347.378 2.996 50 30 EFEARN COc1ccccc1N1C(=O)CS/C1=N\C(=O)c1ccccc1 ZINC000017859869 201990938 /nfs/dbraw/zinc/99/09/38/201990938.db2.gz YTUQPACSDNTSNR-ZCXUNETKSA-N 0 0 326.377 2.971 50 30 EFEARN Cc1cccc2c(C)nc(NC3=NCN(Cc4ccccc4)CN3)nc12 ZINC000019324509 202004047 /nfs/dbraw/zinc/00/40/47/202004047.db2.gz YEWDZGOMPSDIFP-UHFFFAOYSA-N 0 0 346.438 2.844 50 30 EFEARN COc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1O ZINC000019771519 202019746 /nfs/dbraw/zinc/01/97/46/202019746.db2.gz IOCOXTBWILMNFL-XSFVSMFZSA-N 0 0 325.412 2.553 50 30 EFEARN COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(OC)c1 ZINC000019771328 202019920 /nfs/dbraw/zinc/01/99/20/202019920.db2.gz PKUJGZBFJHGVPO-RCCKNPSSSA-N 0 0 339.439 2.856 50 30 EFEARN N#CC(C#N)=c1ccc(=C(C#N)c2ccc(N3CCCCC3)cc2)cc1 ZINC000000345319 283042029 /nfs/dbraw/zinc/04/20/29/283042029.db2.gz LGBGVBDJENNOPB-UHFFFAOYSA-N 0 0 338.414 2.597 50 30 EFEARN C[C@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)C[C@H](C)O1 ZINC000019791877 202021215 /nfs/dbraw/zinc/02/12/15/202021215.db2.gz PHBFAWDJEMWJQK-RYUDHWBXSA-N 0 0 333.457 2.546 50 30 EFEARN Oc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1O ZINC000019791036 202021492 /nfs/dbraw/zinc/02/14/92/202021492.db2.gz GAZOUNTWBRXNCT-UDWIEESQSA-N 0 0 345.830 2.903 50 30 EFEARN N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccc(Cl)cc1 ZINC000023330355 283078384 /nfs/dbraw/zinc/07/83/84/283078384.db2.gz DHJPTCOCQOYLAD-UHFFFAOYSA-N 0 0 343.799 2.752 50 30 EFEARN CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000000196278 283171496 /nfs/dbraw/zinc/17/14/96/283171496.db2.gz PCLZFUIISIOAJX-UHFFFAOYSA-N 0 0 325.460 2.532 50 30 EFEARN CC(C)N1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 ZINC000020676982 202052201 /nfs/dbraw/zinc/05/22/01/202052201.db2.gz LXYGKWXBDSAEBO-UHFFFAOYSA-N 0 0 346.438 2.980 50 30 EFEARN Cc1ccc(S(=O)(=O)OC[C@@]2(C)COc3ccccc3O2)cc1 ZINC000039049981 202151423 /nfs/dbraw/zinc/15/14/23/202151423.db2.gz OUKLGVNVWONEEY-QGZVFWFLSA-N 0 0 334.393 2.930 50 30 EFEARN CC(C)(C)c1nc(C#N)c(NC[C@H](c2ccco2)N2CCOCC2)o1 ZINC000027795023 202160741 /nfs/dbraw/zinc/16/07/41/202160741.db2.gz WNCDFNYECKXHLW-CQSZACIVSA-N 0 0 344.415 2.922 50 30 EFEARN Cc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccccc2)cc1 ZINC000032573600 202227798 /nfs/dbraw/zinc/22/77/98/202227798.db2.gz PIYUHTWNBOXOCG-UNOMPAQXSA-N 0 0 340.408 2.698 50 30 EFEARN Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000034100975 202272647 /nfs/dbraw/zinc/27/26/47/202272647.db2.gz MWACHFODPQVXHF-CYBMUJFWSA-N 0 0 341.429 2.710 50 30 in-vitro EFEARN Cc1ccc(S(=O)(=O)OC[C@H]2CCN2C(=O)OC(C)(C)C)cc1 ZINC000034372781 202273019 /nfs/dbraw/zinc/27/30/19/202273019.db2.gz GHOGMHPEFWQXQZ-CYBMUJFWSA-N 0 0 341.429 2.710 50 30 EFEARN Cc1cc(C(F)(F)F)nn1CC(=N)NOC(=O)c1cccc(C)c1 ZINC000036612153 202326215 /nfs/dbraw/zinc/32/62/15/202326215.db2.gz SCCHFXUMXFBURQ-UHFFFAOYSA-N 0 0 340.305 2.648 50 30 EFEARN N#Cc1cccc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c1 ZINC000075156517 202376622 /nfs/dbraw/zinc/37/66/22/202376622.db2.gz SDBDMSPPMOEAMS-UHFFFAOYSA-N 0 0 336.376 2.909 50 30 EFEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2cccc(OC)c2)C1=O ZINC000000315915 209533026 /nfs/dbraw/zinc/53/30/26/209533026.db2.gz GVAOPXAUDVMANP-HXUWFJFHSA-N 0 0 337.375 2.688 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)cc1 ZINC000072440742 216235300 /nfs/dbraw/zinc/23/53/00/216235300.db2.gz KFHCDIFUASQFDV-UHFFFAOYSA-N 0 0 337.423 2.552 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O ZINC000005184528 201362262 /nfs/dbraw/zinc/36/22/62/201362262.db2.gz IJYGXQQCFUDNHR-PXNMLYILSA-N 0 0 328.295 2.994 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000009547906 201362845 /nfs/dbraw/zinc/36/28/45/201362845.db2.gz SUZSZNIIKOMPNW-PXNMLYILSA-N 0 0 328.295 2.994 50 30 EFEARN COc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1 ZINC000013759381 201366695 /nfs/dbraw/zinc/36/66/95/201366695.db2.gz SQXBQUJMAOIZIU-SXGWCWSVSA-N 0 0 346.360 2.650 50 30 EFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1 ZINC000101773872 291301264 /nfs/dbraw/zinc/30/12/64/291301264.db2.gz CGHDKDJSZUBWGM-FMSQNYNMSA-N 0 0 347.798 2.596 50 30 EFEARN OCC#Cc1ccc(CN2CCc3[nH]nc(C4CCC4)c3C2)s1 ZINC000023620124 212386306 /nfs/dbraw/zinc/38/63/06/212386306.db2.gz HWHDBUCUSNSOPQ-UHFFFAOYSA-N 0 0 327.453 2.641 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000257356912 240314526 /nfs/dbraw/zinc/31/45/26/240314526.db2.gz LCDAMWASKLSANR-GNPNMZQZSA-N 0 0 346.467 2.665 50 30 EFEARN N#Cc1cccc(C(=O)N2CCC[C@]3(C2)OC(=O)c2ccccc23)c1 ZINC000211111125 241078009 /nfs/dbraw/zinc/07/80/09/241078009.db2.gz YGBOOZNBAZPIFT-HXUWFJFHSA-N 0 0 332.359 2.860 50 30 EFEARN Cn1cc(C#N)cc1C(=O)NC[C@@H](c1ccccc1F)N1CCCC1 ZINC000216174368 241171369 /nfs/dbraw/zinc/17/13/69/241171369.db2.gz CFRUBANXFQELLC-SFHVURJKSA-N 0 0 340.402 2.603 50 30 EFEARN N#Cc1ccnc(N2CCCn3nc([C@H](O)c4ccccc4)cc3C2)c1 ZINC000217137112 241235389 /nfs/dbraw/zinc/23/53/89/241235389.db2.gz NTSJVEPIWLVKIS-HXUWFJFHSA-N 0 0 345.406 2.642 50 30 EFEARN N#Cc1cccc(N2CCCn3nc([C@H](O)c4ccccc4)cc3C2)n1 ZINC000217444043 241251485 /nfs/dbraw/zinc/25/14/85/241251485.db2.gz FOQKOAYYCSMUMX-HXUWFJFHSA-N 0 0 345.406 2.642 50 30 EFEARN COc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1OC ZINC000000533650 201485036 /nfs/dbraw/zinc/48/50/36/201485036.db2.gz MZTMDQAFMPJJBY-LBPRGKRZSA-N 0 0 329.356 2.821 50 30 EFEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C#N)cc1OC ZINC000000548567 201485824 /nfs/dbraw/zinc/48/58/24/201485824.db2.gz VSOKLTZCAFJGTR-BXKDBHETSA-N 0 0 334.422 2.831 50 30 EFEARN CC(=O)N(C)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O ZINC000004381026 201599760 /nfs/dbraw/zinc/59/97/60/201599760.db2.gz HDXKFSSHTXIUAF-UHFFFAOYSA-N 0 0 326.396 2.632 50 30 EFEARN CCOC(=O)c1ccc(NN=C2C(=O)N(C)C(=O)C(C#N)=C2C)cc1 ZINC000004171158 201592939 /nfs/dbraw/zinc/59/29/39/201592939.db2.gz RFYNRKDQVTWLRG-FMQUCBEESA-N 0 0 340.339 2.863 50 30 EFEARN CC1CCN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)CC1 ZINC000238899376 242948878 /nfs/dbraw/zinc/94/88/78/242948878.db2.gz GCAFLLYCZGPHLM-UHFFFAOYSA-N 0 0 331.397 2.634 50 30 EFEARN COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c([N+](=O)[O-])cc1OC ZINC000005728249 201662149 /nfs/dbraw/zinc/66/21/49/201662149.db2.gz NTDLPECXBSMGRP-RQZCQDPDSA-N 0 0 341.327 2.934 50 30 EFEARN CCc1ccc(-c2cc(-c3cn(CCO)nc3C)c(C#N)c(N)n2)cc1 ZINC000067833922 202938886 /nfs/dbraw/zinc/93/88/86/202938886.db2.gz KUBLYYZFEDPPQG-UHFFFAOYSA-N 0 0 347.422 2.929 50 30 EFEARN COC(=O)c1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c(C)o1 ZINC000071762669 203110572 /nfs/dbraw/zinc/11/05/72/203110572.db2.gz YKMRIVSTPGWIBY-UHFFFAOYSA-N 0 0 334.335 2.953 50 30 EFEARN Cc1nn(C)cc1-c1cc([C@@H]2CCOC(C)(C)C2)c(C#N)c(N)n1 ZINC000071762689 203111127 /nfs/dbraw/zinc/11/11/27/203111127.db2.gz ZJURYDGBQKSHBU-GFCCVEGCSA-N 0 0 325.416 2.917 50 30 EFEARN CCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccccc3C#N)CC[C@H]21 ZINC000072447768 203225664 /nfs/dbraw/zinc/22/56/64/203225664.db2.gz QNQYAFFOCINOGD-FUHWJXTLSA-N 0 0 339.439 2.811 50 30 EFEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(C)=O)sc3C)cc21 ZINC000019820205 212071822 /nfs/dbraw/zinc/07/18/22/212071822.db2.gz QVNQQHGQMBUBIC-UHFFFAOYSA-N 0 0 343.408 2.988 50 30 EFEARN COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(C#N)cc1 ZINC000085413226 284198264 /nfs/dbraw/zinc/19/82/64/284198264.db2.gz BKGFTIYJADDZJS-MAUKXSAKSA-N 0 0 347.326 2.731 50 30 EFEARN CCOc1ccc(NC(=O)N(CC)CCn2cccn2)cc1C#N ZINC000096151903 203844285 /nfs/dbraw/zinc/84/42/85/203844285.db2.gz UWPJXUZJVMLTIS-UHFFFAOYSA-N 0 0 327.388 2.707 50 30 EFEARN O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100418195 203993674 /nfs/dbraw/zinc/99/36/74/203993674.db2.gz CXBKRNMOWLQZSD-VIFPVBQESA-N 0 0 336.750 2.561 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102616073 204042833 /nfs/dbraw/zinc/04/28/33/204042833.db2.gz QGAZTSIHQZIDBT-IBOXJLQUSA-N 0 0 341.338 2.886 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(F)c2)cc1 ZINC000102932213 204054135 /nfs/dbraw/zinc/05/41/35/204054135.db2.gz VWNZMHFBGBVUGO-IDTYTIONSA-N 0 0 327.311 2.544 50 30 EFEARN C=CCOc1cccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCC)c1 ZINC000004913227 206143154 /nfs/dbraw/zinc/14/31/54/206143154.db2.gz WOHUYDJDIPWXHB-HNNXBMFYSA-N 0 0 332.425 2.607 50 30 EFEARN CNC(=O)C[C@@H](C)N(C)C(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426389500 247273561 /nfs/dbraw/zinc/27/35/61/247273561.db2.gz SQJVXKWIKLAHTO-CQSZACIVSA-N 0 0 335.407 2.822 50 30 EFEARN C=CCNC(=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000012587030 211416077 /nfs/dbraw/zinc/41/60/77/211416077.db2.gz MJGXMSATKCHNOP-IBGZPJMESA-N 0 0 345.418 2.536 50 30 EFEARN C=C(C)CN(C)C(=O)c1coc(COc2ccc3c(c2)OCO3)n1 ZINC000012001767 211278424 /nfs/dbraw/zinc/27/84/24/211278424.db2.gz WSDBNMISHWTGDY-UHFFFAOYSA-N 0 0 330.340 2.630 50 30 EFEARN C=CC[C@]1(CO)CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000092107674 218121343 /nfs/dbraw/zinc/12/13/43/218121343.db2.gz KPFKQIVWBCHGPN-FQEVSTJZSA-N 0 0 342.439 2.604 50 30 EFEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(O)cc1 ZINC000009320026 211067706 /nfs/dbraw/zinc/06/77/06/211067706.db2.gz AJZAVSUFZJOMDY-GFCCVEGCSA-N 0 0 343.408 2.888 50 30 EFEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1 ZINC000008916616 211019047 /nfs/dbraw/zinc/01/90/47/211019047.db2.gz SQZAKTLEBCBPCI-UHFFFAOYSA-N 0 0 348.815 2.759 50 30 EFEARN CCCOc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC ZINC000007995220 210880071 /nfs/dbraw/zinc/88/00/71/210880071.db2.gz MVSCDLMWNFFXGT-UHFFFAOYSA-N 0 0 343.408 2.685 50 30 EFEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000100207509 284835921 /nfs/dbraw/zinc/83/59/21/284835921.db2.gz OTZZEEAWRURWGW-ZDUSSCGKSA-N 0 0 348.310 2.779 50 30 EFEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000006698137 210682756 /nfs/dbraw/zinc/68/27/56/210682756.db2.gz XVAQOBGLAKGUBJ-UHFFFAOYSA-N 0 0 348.362 2.769 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1 ZINC000012343822 207110573 /nfs/dbraw/zinc/11/05/73/207110573.db2.gz KZHDJKCESWYZKR-UHFFFAOYSA-N 0 0 334.372 2.542 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(SC)cc1 ZINC000006050418 210581165 /nfs/dbraw/zinc/58/11/65/210581165.db2.gz WKVOWVSZVJQUJQ-CQSZACIVSA-N 0 0 334.466 2.931 50 30 EFEARN Cc1nc(C2=C(N)N([C@@H](C)CCc3ccco3)CC2=O)sc1C ZINC000013693045 207524376 /nfs/dbraw/zinc/52/43/76/207524376.db2.gz LGNQDKBIWGCSQU-JTQLQIEISA-N 0 0 331.441 2.886 50 30 EFEARN C=CCNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000005015971 210362203 /nfs/dbraw/zinc/36/22/03/210362203.db2.gz JGSJHTCFDJUQMA-LLVKDONJSA-N 0 0 330.331 2.811 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 ZINC000004840376 210295283 /nfs/dbraw/zinc/29/52/83/210295283.db2.gz CPBWKRFTGCAGNM-UHFFFAOYSA-N 0 0 344.436 2.722 50 30 EFEARN C=CCn1c([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n[nH]c1=S ZINC000004777262 210276061 /nfs/dbraw/zinc/27/60/61/210276061.db2.gz FVJVUTNPNLSHHY-LLVKDONJSA-N 0 0 332.429 2.555 50 30 EFEARN COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(C#N)cc1 ZINC000085413218 291951030 /nfs/dbraw/zinc/95/10/30/291951030.db2.gz BKGFTIYJADDZJS-QAPCUYQASA-N 0 0 347.326 2.731 50 30 EFEARN N#C[C@H]1CCCN(C(=O)NCCc2nc3cc(Cl)ccc3[nH]2)C1 ZINC000426434401 257967877 /nfs/dbraw/zinc/96/78/77/257967877.db2.gz BKPRQGVPLQHGPZ-LLVKDONJSA-N 0 0 331.807 2.704 50 30 EFEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000006649713 258044741 /nfs/dbraw/zinc/04/47/41/258044741.db2.gz UDEPWTIMCNBXHD-UHFFFAOYSA-N 0 0 332.429 2.902 50 30 EFEARN C=CCNc1nc(OC)nc(N2CCC(Cc3ccccc3)CC2)n1 ZINC000004537692 258046868 /nfs/dbraw/zinc/04/68/68/258046868.db2.gz HOVSHIAZHQYTBV-UHFFFAOYSA-N 0 0 339.443 2.937 50 30 EFEARN C=CCn1cc(CNCc2nncn2CCc2ccccc2)c(C)n1 ZINC000055061179 258014984 /nfs/dbraw/zinc/01/49/84/258014984.db2.gz GQLCXMIFFCGVSJ-UHFFFAOYSA-N 0 0 336.443 2.502 50 30 EFEARN CC(C)N1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000004553731 258051046 /nfs/dbraw/zinc/05/10/46/258051046.db2.gz BPALLYQZOWYQGD-YXBWYFRISA-N 0 0 325.364 2.895 50 30 EFEARN COc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1O ZINC000000445700 135650707 /nfs/dbraw/zinc/65/07/07/135650707.db2.gz GXHJDFKWUBEMIV-XSFVSMFZSA-N 0 0 341.411 2.566 50 30 EFEARN COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc1OC ZINC000061931149 286366017 /nfs/dbraw/zinc/36/60/17/286366017.db2.gz XIIIERLRZPQPKY-LZQZEXGQSA-N 0 0 330.428 2.895 50 30 EFEARN C[C@@H](CCc1ccccc1)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000534576753 270037209 /nfs/dbraw/zinc/03/72/09/270037209.db2.gz SIPVXGJDXPVSHQ-HNNXBMFYSA-N 0 0 337.427 2.691 50 30 EFEARN O=C1c2ccccc2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000252438230 275031254 /nfs/dbraw/zinc/03/12/54/275031254.db2.gz HKKAJYQKDOSXKD-UHFFFAOYSA-N 0 0 329.699 2.878 50 30 EFEARN CCCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013116298 276244313 /nfs/dbraw/zinc/24/43/13/276244313.db2.gz PCWYAVXZNGUMSB-UHFFFAOYSA-N 0 0 329.444 2.984 50 30 EFEARN CCOC(=O)c1cc(C#N)c(=S)n2c1NCN(C1CCCC1)C2 ZINC000009419677 276297006 /nfs/dbraw/zinc/29/70/06/276297006.db2.gz WLOXNRJFICWNNF-UHFFFAOYSA-N 0 0 332.429 2.851 50 30 EFEARN CCOc1ccc2[nH]c(=NN=C3C(=O)CC(C)(C)CC3=O)sc2c1 ZINC000000125870 276497199 /nfs/dbraw/zinc/49/71/99/276497199.db2.gz CARJVTQRCWBGLT-UHFFFAOYSA-N 0 0 345.424 2.843 50 30 EFEARN CCn1cc(-c2c(C#N)c(N)nc3c2CCc2c(O)cccc2-3)cn1 ZINC000071776434 276712891 /nfs/dbraw/zinc/71/28/91/276712891.db2.gz VZRLYYZWDHAFCU-UHFFFAOYSA-N 0 0 331.379 2.890 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C)CC(=O)N2 ZINC000004944192 277879141 /nfs/dbraw/zinc/87/91/41/277879141.db2.gz BSMFXWGHBKECCO-LBPRGKRZSA-N 0 0 327.409 2.831 50 30 EFEARN COc1ncc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)cn1 ZINC000067955540 278087108 /nfs/dbraw/zinc/08/71/08/278087108.db2.gz ACEJHMMQPBWJCC-UHFFFAOYSA-N 0 0 331.335 2.560 50 30 EFEARN CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000253671789 278239444 /nfs/dbraw/zinc/23/94/44/278239444.db2.gz LCZBQMKVFQNSJR-GMKKGPAZSA-N 0 0 346.467 2.809 50 30 EFEARN CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020790054 279246581 /nfs/dbraw/zinc/24/65/81/279246581.db2.gz UPIGVRAILKROSU-UHFFFAOYSA-N 0 0 329.444 2.840 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccccc2Cl)C1 ZINC000000264478 280892307 /nfs/dbraw/zinc/89/23/07/280892307.db2.gz LFBMSEQJTDXMDM-CQSZACIVSA-N 0 0 329.791 2.985 50 30 EFEARN Cc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2COCC3)cn1 ZINC000071576221 281328649 /nfs/dbraw/zinc/32/86/49/281328649.db2.gz WEAGLKFCFCILPV-UHFFFAOYSA-N 0 0 331.379 2.769 50 30 EFEARN CCc1ccc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1 ZINC000019933156 281388529 /nfs/dbraw/zinc/38/85/29/281388529.db2.gz VXEUULCRIHRBSW-UHFFFAOYSA-N 0 0 347.403 2.987 50 30 EFEARN CCn1nccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000020606636 288766919 /nfs/dbraw/zinc/76/69/19/288766919.db2.gz IGLRLDBMQFBTDQ-QGZVFWFLSA-N 0 0 343.427 2.680 50 30 EFEARN COc1ccc([C@H]2CC(=O)/C(=C/N(C)C)C(=O)N2C(C)(C)C)cc1 ZINC000005624918 295247175 /nfs/dbraw/zinc/24/71/75/295247175.db2.gz DYWAMRSTRVGYGG-RTYFKUQISA-N 0 0 330.428 2.782 50 30 EFEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(O)cc3)C12 ZINC000019959852 304650799 /nfs/dbraw/zinc/65/07/99/304650799.db2.gz IMIKMFTYEGJOOP-KZULUSFZSA-N 0 0 348.362 2.992 50 30 EFEARN O=C1c2ccccc2C2=NC(=S)N[C@@H](c3ccc4c(c3)OCO4)C12 ZINC000004072826 304721999 /nfs/dbraw/zinc/72/19/99/304721999.db2.gz HFNIUYSOKRIOPE-HNNXBMFYSA-N 0 0 336.372 2.542 50 30 EFEARN Cc1cc([O-])c(C(=O)/C=C/c2ccc3c(c2)C[N@H+](C)CC3)c(=O)o1 ZINC000020411741 301365458 /nfs/dbraw/zinc/36/54/58/301365458.db2.gz FBJXYKDQIQQKHK-GQCTYLIASA-N 0 0 325.364 2.538 50 30 biogenic EFEARN Cc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000009060930 302684603 /nfs/dbraw/zinc/68/46/03/302684603.db2.gz LXLIRACUCZYJRS-ADLMAVQZSA-N 0 0 337.427 2.921 50 30 EFEARN CCCCn1ccnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000095521507 473218809 /nfs/dbraw/zinc/21/88/09/473218809.db2.gz SYQYXFUYTFHUPE-UHFFFAOYSA-N 0 0 337.427 2.970 50 30 EFEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCC(C(N)=O)CC1 ZINC000096346442 473376340 /nfs/dbraw/zinc/37/63/40/473376340.db2.gz MLHWSXHQUIMNNS-HUUCEWRRSA-N 0 0 336.395 2.519 50 30 EFEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)C1 ZINC000096346168 473377002 /nfs/dbraw/zinc/37/70/02/473377002.db2.gz WCECYOQUHIHGGL-STQMWFEESA-N 0 0 345.424 2.880 50 30 EFEARN CC(=O)ON1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000000033163 471317817 /nfs/dbraw/zinc/31/78/17/471317817.db2.gz KKOXUEJZRODZNB-UHFFFAOYSA-N 0 0 334.125 2.676 50 30 EFEARN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000078046 471319505 /nfs/dbraw/zinc/31/95/05/471319505.db2.gz RUPSKLXIUSAVHN-QGZVFWFLSA-N 0 0 338.363 2.575 50 30 biogenic EFEARN CCOc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1O ZINC000000136551 471326669 /nfs/dbraw/zinc/32/66/69/471326669.db2.gz XAJCFJLXDFGZTE-HMMYKYKNSA-N 0 0 325.412 2.947 50 30 EFEARN CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C ZINC000000239931 471339289 /nfs/dbraw/zinc/33/92/89/471339289.db2.gz PFIGCTCGGFRAPI-UHFFFAOYSA-N 0 0 342.376 2.851 50 30 EFEARN COCc1cc(C)nc(N2CCN(Cc3ccccc3)CC2)c1C#N ZINC000000350608 471349979 /nfs/dbraw/zinc/34/99/79/471349979.db2.gz FSGFUCJZOPKFFM-UHFFFAOYSA-N 0 0 336.439 2.730 50 30 EFEARN C=C(C)CNC(=S)Nc1cccc(NC(=S)NCC(=C)C)n1 ZINC000000406778 471354351 /nfs/dbraw/zinc/35/43/51/471354351.db2.gz VXYNGTDHEOPUHD-UHFFFAOYSA-N 0 0 335.502 2.807 50 30 EFEARN CC1(C)CC(=O)C([C@H](c2cccnc2)[C@H](C#N)C(N)=S)C(=O)C1 ZINC000000406182 471355167 /nfs/dbraw/zinc/35/51/67/471355167.db2.gz SPHUESUBWCXKME-SMDDNHRTSA-N 0 0 329.425 2.792 50 30 EFEARN CC1(C)CC(=O)C([C@H](c2cccnc2)[C@@H](C#N)C(N)=S)C(=O)C1 ZINC000000406180 471355181 /nfs/dbraw/zinc/35/51/81/471355181.db2.gz SPHUESUBWCXKME-BXUZGUMPSA-N 0 0 329.425 2.792 50 30 EFEARN CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1 ZINC000000449407 471361058 /nfs/dbraw/zinc/36/10/58/471361058.db2.gz SHQJQVAZYCIALI-UHFFFAOYSA-N 0 0 345.453 2.587 50 30 EFEARN COc1cccc(OCc2cc(/C=N/n3cncn3)ccc2OC)c1 ZINC000000499832 471366868 /nfs/dbraw/zinc/36/68/68/471366868.db2.gz LRBUXUAWBJSBAA-KEBDBYFISA-N 0 0 338.367 2.757 50 30 EFEARN CC(C)c1ccc(/C=N/n2c3nncn3nc(C(C)(C)C)c2=O)cc1 ZINC000000509936 471367933 /nfs/dbraw/zinc/36/79/33/471367933.db2.gz VGQWDNMDOMCVOF-KEBDBYFISA-N 0 0 338.415 2.589 50 30 EFEARN CCCC(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000000619956 471374858 /nfs/dbraw/zinc/37/48/58/471374858.db2.gz AYCKLJLOODOQMO-UHFFFAOYSA-N 0 0 328.280 2.602 50 30 EFEARN O=C1CS/C(=N/N=C/c2ccccc2O)N1c1ccc(O)cc1 ZINC000001242714 471383112 /nfs/dbraw/zinc/38/31/12/471383112.db2.gz VDLYMJCEPGWUAZ-APBNWAIRSA-N 0 0 327.365 2.568 50 30 EFEARN C=CCN(CC=C)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N ZINC000001425200 471390587 /nfs/dbraw/zinc/39/05/87/471390587.db2.gz VMYMNIXNEFHRIO-UHFFFAOYSA-N 0 0 325.821 2.586 50 30 EFEARN Cc1cc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1C ZINC000001795823 471398372 /nfs/dbraw/zinc/39/83/72/471398372.db2.gz HZPXIYBBUBJBJH-UHFFFAOYSA-N 0 0 345.376 2.528 50 30 EFEARN C=CCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001877935 471398713 /nfs/dbraw/zinc/39/87/13/471398713.db2.gz VCQQRJWMILJZIH-LICLKQGHSA-N 0 0 330.369 2.839 50 30 EFEARN COc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002506348 471409580 /nfs/dbraw/zinc/40/95/80/471409580.db2.gz AVECWCZLFGZKPE-MHWRWJLKSA-N 0 0 330.369 2.924 50 30 EFEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1OCC#N ZINC000002863780 471425687 /nfs/dbraw/zinc/42/56/87/471425687.db2.gz PAXMJVOSFDDVON-LJQANCHMSA-N 0 0 347.374 2.943 50 30 EFEARN C=CCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000003661171 471456048 /nfs/dbraw/zinc/45/60/48/471456048.db2.gz HZKOFAIHEBEYCA-QGOAFFKASA-N 0 0 330.409 2.872 50 30 EFEARN Cc1nnc(=O)[nH]c1NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000003947130 471457376 /nfs/dbraw/zinc/45/73/76/471457376.db2.gz GXUFPFKLINZYLQ-SYZQJQIISA-N 0 0 332.578 2.880 50 30 EFEARN C#CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCC ZINC000004048039 471459046 /nfs/dbraw/zinc/45/90/46/471459046.db2.gz QTFVHAKJEVLPHD-YBFXNURJSA-N 0 0 340.339 2.847 50 30 EFEARN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000004154640 471459957 /nfs/dbraw/zinc/45/99/57/471459957.db2.gz NFZGKDZLCRVNPW-CXUHLZMHSA-N 0 0 346.299 2.966 50 30 EFEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1cccc(F)c1)C(F)(F)F ZINC000004119683 471460028 /nfs/dbraw/zinc/46/00/28/471460028.db2.gz WAXCEXFQFXYQFV-WMADIVHISA-N 0 0 330.281 2.874 50 30 EFEARN COc1ccc(Br)cc1C=NNc1ncnc2[nH]cnc21 ZINC000004106443 471460430 /nfs/dbraw/zinc/46/04/30/471460430.db2.gz BEJLVNDZHYCYHP-PTXOJBNSSA-N 0 0 347.176 2.570 50 30 EFEARN COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)c1 ZINC000004453196 471465526 /nfs/dbraw/zinc/46/55/26/471465526.db2.gz VOZUQYDGWLHPNV-CQSZACIVSA-N 0 0 345.376 2.631 50 30 EFEARN CCCCCn1c(N=NC(C)CCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000004737276 471473315 /nfs/dbraw/zinc/47/33/15/471473315.db2.gz CHVFWUIVMWPAFJ-UDWIEESQSA-N 0 0 348.451 2.592 50 30 EFEARN COc1ccc(C=NN2C(=S)N=NC2c2cccnc2)c(OC)c1 ZINC000004887360 471477851 /nfs/dbraw/zinc/47/78/51/471477851.db2.gz SFBSQZWYLDSABW-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN N#Cc1cccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)c1 ZINC000005012617 471482897 /nfs/dbraw/zinc/48/28/97/471482897.db2.gz NXVUSXZKVGVWRL-UHFFFAOYSA-N 0 0 328.755 2.685 50 30 EFEARN O=C1N/C(=N\N=C\c2ccccc2F)S[C@@H]1Cc1ccccc1 ZINC000004996810 471483100 /nfs/dbraw/zinc/48/31/00/471483100.db2.gz FYZPILAOZKFHCU-SKCQWOFPSA-N 0 0 327.384 2.990 50 30 EFEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC ZINC000005027723 471484099 /nfs/dbraw/zinc/48/40/99/471484099.db2.gz KSCWSBDQBJXPGY-KRWDZBQOSA-N 0 0 330.384 2.867 50 30 EFEARN CO/N=C/NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl ZINC000005209465 471492893 /nfs/dbraw/zinc/49/28/93/471492893.db2.gz XKFQYPJQCHPNLF-UHFFFAOYSA-N 0 0 346.696 2.864 50 30 EFEARN COC(=O)CC1S/C(=N\c2ccccn2)N(c2ccccc2)C1=O ZINC000005243226 471494202 /nfs/dbraw/zinc/49/42/02/471494202.db2.gz JPMPAEDEEGLBSB-JPWUFHEYSA-N 0 0 341.392 2.781 50 30 EFEARN N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC(N)=O ZINC000005589252 471512683 /nfs/dbraw/zinc/51/26/83/471512683.db2.gz QRZIGSBOVKGISN-UHFFFAOYSA-N 0 0 327.453 2.998 50 30 EFEARN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1c1ccccc1 ZINC000005684864 471515820 /nfs/dbraw/zinc/51/58/20/471515820.db2.gz CEESHTXCKMMXKD-FBJMNJBLSA-N 0 0 340.364 2.889 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cn(CC)nc1C ZINC000005728196 471519185 /nfs/dbraw/zinc/51/91/85/471519185.db2.gz QQEVKGHMFNPWIP-QGZVFWFLSA-N 0 0 343.427 2.742 50 30 EFEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)ccc1O ZINC000005817852 471523248 /nfs/dbraw/zinc/52/32/48/471523248.db2.gz UZCQZRDBGWOQPB-INIZCTEOSA-N 0 0 339.347 2.609 50 30 EFEARN COc1ccc(OC)c(C=NN2C(=S)N=NC2c2ccccn2)c1 ZINC000005910568 471525863 /nfs/dbraw/zinc/52/58/63/471525863.db2.gz GAVXYIXJHGZION-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN C=CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OC ZINC000005979379 471528042 /nfs/dbraw/zinc/52/80/42/471528042.db2.gz PGXVVOWJRWPODV-RAXLEYEMSA-N 0 0 332.425 2.680 50 30 EFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006025242 471529656 /nfs/dbraw/zinc/52/96/56/471529656.db2.gz DJUVDTDPLGPNCG-MRXNPFEDSA-N 0 0 337.331 2.590 50 30 EFEARN NC(=N[N+](=O)[O-])Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000006251308 471536399 /nfs/dbraw/zinc/53/63/99/471536399.db2.gz HXITZRYQQNNAGZ-UHFFFAOYSA-N 0 0 333.735 2.511 50 30 EFEARN C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000006269871 471538531 /nfs/dbraw/zinc/53/85/31/471538531.db2.gz BBMYITWBNZBAHZ-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN [O-]C1=C([NH2+]Nc2ccccc2)[C@@H]2OC[C@@H](O2)C1=NNc1ccccc1 ZINC000006339724 471541238 /nfs/dbraw/zinc/54/12/38/471541238.db2.gz XMZFFOLXUKPTHA-KKDZPLOYSA-N 0 0 338.367 2.723 50 30 EFEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)ccc1O ZINC000006621504 471554948 /nfs/dbraw/zinc/55/49/48/471554948.db2.gz UZCQZRDBGWOQPB-MRXNPFEDSA-N 0 0 339.347 2.609 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000006786414 471569730 /nfs/dbraw/zinc/56/97/30/471569730.db2.gz WJTKKHVDFGWIQS-HNNXBMFYSA-N 0 0 343.404 2.973 50 30 EFEARN C#CC(CC)(CC)NS(=O)(=O)c1ccc(Br)cc1 ZINC000006850635 471574148 /nfs/dbraw/zinc/57/41/48/471574148.db2.gz FSYZWPOBXFUWIF-UHFFFAOYSA-N 0 0 330.247 2.919 50 30 EFEARN C=CCNC(=S)N=NCc1cc(Br)cc(OC)c1O ZINC000007011556 471584395 /nfs/dbraw/zinc/58/43/95/471584395.db2.gz ADYQOCLAAMKGHE-VIZOYTHASA-N 0 0 344.234 2.559 50 30 EFEARN C=CCn1nnnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008022271 471656137 /nfs/dbraw/zinc/65/61/37/471656137.db2.gz LUGOCNTUOQCVMV-UHFFFAOYSA-N 0 0 344.227 2.897 50 30 EFEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(F)cc2)CC1 ZINC000008148077 471666910 /nfs/dbraw/zinc/66/69/10/471666910.db2.gz GLSYQVSCEAQLCZ-UHFFFAOYSA-N 0 0 326.331 2.932 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC ZINC000008397432 471686362 /nfs/dbraw/zinc/68/63/62/471686362.db2.gz COAXVSXXPWOSFB-UHFFFAOYSA-N 0 0 336.461 2.672 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000008968612 471707976 /nfs/dbraw/zinc/70/79/76/471707976.db2.gz CHUHBTGCICKCJL-HNNXBMFYSA-N 0 0 338.319 2.803 50 30 EFEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](C)S2)cc1OC ZINC000009087264 471711193 /nfs/dbraw/zinc/71/11/93/471711193.db2.gz RAQHEEUSFAUARK-MUOOZZNISA-N 0 0 335.429 2.816 50 30 EFEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1OC ZINC000009087265 471711218 /nfs/dbraw/zinc/71/12/18/471711218.db2.gz RAQHEEUSFAUARK-JDAJCMJVSA-N 0 0 335.429 2.816 50 30 EFEARN COC(=O)C1C(C)=Nc2sc(C#N)c(N)c2[C@H]1c1ccncc1 ZINC000009341226 471715173 /nfs/dbraw/zinc/71/51/73/471715173.db2.gz YGRBIADPUPPQEV-LBPRGKRZSA-N 0 0 326.381 2.601 50 30 EFEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cccc(O)c3)C12 ZINC000009484274 471716343 /nfs/dbraw/zinc/71/63/43/471716343.db2.gz SDWXIVZXZNLMEG-XIKOKIGWSA-N 0 0 348.362 2.992 50 30 EFEARN CC(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000009621481 471719574 /nfs/dbraw/zinc/71/95/74/471719574.db2.gz AKXVVNSZFYMNTI-UHFFFAOYSA-N 0 0 328.393 2.993 50 30 EFEARN C/N=C1/S/C(=C\c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1C ZINC000012364773 471773536 /nfs/dbraw/zinc/77/35/36/471773536.db2.gz YCLWBTANIRFGDN-DNSBCFGZSA-N 0 0 340.408 2.742 50 30 EFEARN COc1ccc(C2=NC(=NNc3ccc(F)cc3)C(=O)O2)cc1OC ZINC000012371249 471773731 /nfs/dbraw/zinc/77/37/31/471773731.db2.gz ASUPBNKMDCZIHU-QNGOZBTKSA-N 0 0 343.314 2.572 50 30 EFEARN O=C1Nc2ccc(Br)cc2/C1=N\NCc1ccccc1 ZINC000012930551 471806330 /nfs/dbraw/zinc/80/63/30/471806330.db2.gz KAQZLMWWRGTQSP-UHFFFAOYSA-N 0 0 330.185 2.895 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000013286630 471824826 /nfs/dbraw/zinc/82/48/26/471824826.db2.gz YAWYILARLSRBPE-GOSISDBHSA-N 0 0 341.407 2.844 50 30 EFEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=CC=Cc1ccccc1 ZINC000013598506 471834461 /nfs/dbraw/zinc/83/44/61/471834461.db2.gz STAGHPCPLFZPMA-OKSYWBHRSA-N 0 0 336.424 2.993 50 30 EFEARN CC(C)Cc1nc(OCC(=O)N2CCCC2)c(C#N)c2c1CCC2 ZINC000013690970 471838196 /nfs/dbraw/zinc/83/81/96/471838196.db2.gz XQTYOZZOZOVBMJ-UHFFFAOYSA-N 0 0 327.428 2.642 50 30 EFEARN CC(C)c1nc(OCC(=O)N2CCCC2)c(C#N)c2c1CCCC2 ZINC000013691478 471838782 /nfs/dbraw/zinc/83/87/82/471838782.db2.gz BLRZFDLWIFTVHD-UHFFFAOYSA-N 0 0 327.428 2.957 50 30 EFEARN C=CCOc1c(I)cc(/C=N/O)cc1OC ZINC000013747718 471842779 /nfs/dbraw/zinc/84/27/79/471842779.db2.gz BIYFPQIUNXIJHC-NTUHNPAUSA-N 0 0 333.125 2.673 50 30 EFEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2 ZINC000015934590 471922485 /nfs/dbraw/zinc/92/24/85/471922485.db2.gz AYMUHYISIVMFGJ-AQTBWJFISA-N 0 0 346.408 2.735 50 30 EFEARN CC(C)=CC[C@H](OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000016954710 471951610 /nfs/dbraw/zinc/95/16/10/471951610.db2.gz WNFXUXZJJKTDOZ-HNNXBMFYSA-N 0 0 330.336 2.691 50 30 biogenic,in-vitro EFEARN COc1ccc(OC)c(C=NNc2nn3cnnc3c3ccccc32)c1 ZINC000016945128 471952310 /nfs/dbraw/zinc/95/23/10/471952310.db2.gz AXQTVYMTRDKFAC-VXLYETTFSA-N 0 0 348.366 2.741 50 30 EFEARN CC(C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1 ZINC000017070465 471955000 /nfs/dbraw/zinc/95/50/00/471955000.db2.gz RIJNUOFARBILHJ-YVLHZVERSA-N 0 0 334.397 2.534 50 30 EFEARN C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1cnn(C)c1C ZINC000017072441 471956208 /nfs/dbraw/zinc/95/62/08/471956208.db2.gz AQQBJOVLAJGMEI-XDHOZWIPSA-N 0 0 348.472 2.729 50 30 EFEARN CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1 ZINC000017072381 471956592 /nfs/dbraw/zinc/95/65/92/471956592.db2.gz OKYRSOYNWNXWLL-HWQJWEFDSA-N 0 0 348.424 2.924 50 30 EFEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2)cc1 ZINC000017124815 471957707 /nfs/dbraw/zinc/95/77/07/471957707.db2.gz HXJYCZUTLZCWES-QGZVFWFLSA-N 0 0 337.375 2.566 50 30 EFEARN COc1ccc(-c2csc(C3=C(N)N(CC(C)C)CC3=O)n2)cc1 ZINC000017888306 471966421 /nfs/dbraw/zinc/96/64/21/471966421.db2.gz BPBRHFONEGEIQT-UHFFFAOYSA-N 0 0 343.452 2.987 50 30 EFEARN COc1cc(NC(=N)Nc2nc(C)cc(C)n2)c(OC)cc1Cl ZINC000018176458 471971379 /nfs/dbraw/zinc/97/13/79/471971379.db2.gz NMMLTDOHSCDZGL-UHFFFAOYSA-N 0 0 335.795 2.822 50 30 EFEARN Cc1cc(C)nc(N=NCC2C(=O)CC(c3ccccc3)CC2=O)n1 ZINC000018209052 471972438 /nfs/dbraw/zinc/97/24/38/471972438.db2.gz FQQPRJXWIHJAJR-PZUDMAOCSA-N 0 0 336.395 2.872 50 30 EFEARN CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2 ZINC000019144420 471977623 /nfs/dbraw/zinc/97/76/23/471977623.db2.gz JNZMHFFFQPMHBG-UHFFFAOYSA-N 0 0 346.500 2.668 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1 ZINC000019639986 471981582 /nfs/dbraw/zinc/98/15/82/471981582.db2.gz MYSSDDDYYXEMGX-QGZVFWFLSA-N 0 0 327.380 2.836 50 30 EFEARN COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CC(C)C)N(C)CC3)OCO2 ZINC000020113501 471987239 /nfs/dbraw/zinc/98/72/39/471987239.db2.gz WDWVQTOTLXZGON-FOIQADDNSA-N 0 0 345.439 2.753 50 30 biogenic EFEARN Cc1nnc(NC(=O)[C@H](C)N2CCN(c3ccccc3)CC2)s1 ZINC000020706653 471992273 /nfs/dbraw/zinc/99/22/73/471992273.db2.gz SFJYVPVFCJNZSO-LBPRGKRZSA-N 0 0 331.445 2.645 50 30 EFEARN COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2SC(=O)C=C2C1 ZINC000022065576 472008985 /nfs/dbraw/zinc/00/89/85/472008985.db2.gz JBSAZVIMJUOBNB-ZFWWWQNUSA-N 0 0 337.828 2.828 50 30 endogenous,world EFEARN N#Cc1ccc(N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)nc1 ZINC000067559663 472049749 /nfs/dbraw/zinc/04/97/49/472049749.db2.gz WUZYXIMCWMNBBI-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN COC(=O)COc1ccccc1-c1cc(C(C)C)nc(N)c1C#N ZINC000067726503 472079042 /nfs/dbraw/zinc/07/90/42/472079042.db2.gz AMPMCXXPZJKMJQ-UHFFFAOYSA-N 0 0 325.368 2.878 50 30 EFEARN N#Cc1ccc(N2CCC[C@@](CO)(Cc3ccccc3F)C2)nc1 ZINC000067908012 472107951 /nfs/dbraw/zinc/10/79/51/472107951.db2.gz QAGLPSMJQHPBDN-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN C=C(C)COc1ccc(C(=O)N(C[C@@H]2CCC(=O)N2)C(C)C)cc1 ZINC000055099275 472139718 /nfs/dbraw/zinc/13/97/18/472139718.db2.gz DHBZDADIFQIKOF-INIZCTEOSA-N 0 0 330.428 2.771 50 30 EFEARN CN1CCc2c3ccccc3n(Cc3ccc(C(=O)NO)cc3)c2C1 ZINC000084596120 472197543 /nfs/dbraw/zinc/19/75/43/472197543.db2.gz JVELXRPQMVXDDP-UHFFFAOYSA-N 0 0 335.407 2.797 50 30 EFEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000085474068 472253604 /nfs/dbraw/zinc/25/36/04/472253604.db2.gz AJIKYMABOPZLOM-UHFFFAOYSA-N 0 0 334.297 2.913 50 30 EFEARN CCOC(=O)[C@]1(C)[C@H](C)CCC[C@]1(O)C#CCO[C@H]1CCCCO1 ZINC000043762345 472260354 /nfs/dbraw/zinc/26/03/54/472260354.db2.gz CVILZSNPLPWYFS-NEPXVJNWSA-N 0 0 338.444 2.654 50 30 EFEARN CCOC(=O)[C@]1(C)[C@H](C)CCC[C@@]1(O)C#CCO[C@@H]1CCCCO1 ZINC000043762344 472260934 /nfs/dbraw/zinc/26/09/34/472260934.db2.gz CVILZSNPLPWYFS-ZAWLATJESA-N 0 0 338.444 2.654 50 30 EFEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)o1 ZINC000044973868 472361267 /nfs/dbraw/zinc/36/12/67/472361267.db2.gz LLVBFVOANYJPQA-LBPRGKRZSA-N 0 0 329.381 2.898 50 30 EFEARN CCOc1ccccc1C=NNc1cn[nH]c(=O)c1Br ZINC000031833879 472397894 /nfs/dbraw/zinc/39/78/94/472397894.db2.gz ZRAATKGKUHXEOE-CHHVJCJISA-N 0 0 337.177 2.789 50 30 EFEARN C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2CC ZINC000057280344 472408608 /nfs/dbraw/zinc/40/86/08/472408608.db2.gz CUIHIPDRZQCSRE-UHFFFAOYSA-N 0 0 348.468 2.693 50 30 EFEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1 ZINC000032575727 472443852 /nfs/dbraw/zinc/44/38/52/472443852.db2.gz MVPAFNHZMXFFDE-PDGQHHTCSA-N 0 0 348.424 2.753 50 30 EFEARN COc1ccc(/C=N/S(=O)(=O)CCc2ccccc2)c(OC)c1 ZINC000097361865 472492429 /nfs/dbraw/zinc/49/24/29/472492429.db2.gz VXIKATTUXREXJO-QGOAFFKASA-N 0 0 333.409 2.695 50 30 EFEARN CCCCCCCCCCCCOC(=O)C[C@H]1NCCNC1=O ZINC000097940416 472509845 /nfs/dbraw/zinc/50/98/45/472509845.db2.gz RUKMGTJGNDECEQ-MRXNPFEDSA-N 0 0 326.481 2.929 50 30 EFEARN N#Cc1ccc(NCC(=O)NCc2cccnc2N2CCCCC2)cc1 ZINC000070840592 472516104 /nfs/dbraw/zinc/51/61/04/472516104.db2.gz BMFRFVTXEJPAFY-UHFFFAOYSA-N 0 0 349.438 2.672 50 30 EFEARN C=CCN(Cc1cccs1)C(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000058232080 472523780 /nfs/dbraw/zinc/52/37/80/472523780.db2.gz ALNZURLRBJLTGX-UHFFFAOYSA-N 0 0 344.484 2.865 50 30 EFEARN C[C@H](Oc1ccc(F)cc1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100327557 472526961 /nfs/dbraw/zinc/52/69/61/472526961.db2.gz RSIZKHDFZMABKW-VSMYLPJWSA-N 0 0 328.351 2.625 50 30 EFEARN C=CCO/N=C(\CCC)C1=C(NC)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319345 472527222 /nfs/dbraw/zinc/52/72/22/472527222.db2.gz WIPMKZYRWQSAJZ-RVZJCZPVSA-N 0 0 336.432 2.607 50 30 EFEARN CO/N=C/C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000100377547 472527252 /nfs/dbraw/zinc/52/72/52/472527252.db2.gz WRDDDKRCDKGLBW-DEBUNUGRSA-N 0 0 326.312 2.878 50 30 EFEARN CCCCCCCCCCOC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 ZINC000100747814 472528543 /nfs/dbraw/zinc/52/85/43/472528543.db2.gz ZEYPIBTZOKLGKS-INIZCTEOSA-N 0 0 347.521 2.789 50 30 EFEARN C#CCn1c2ccccc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100875198 472529402 /nfs/dbraw/zinc/52/94/02/472529402.db2.gz YATCBKWXJORKOK-ZCXUNETKSA-N 0 0 337.360 2.985 50 30 EFEARN C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100887857 472530031 /nfs/dbraw/zinc/53/00/31/472530031.db2.gz WOTXYJUJKKQKRL-FHGZOZNJSA-N 0 0 344.845 2.535 50 30 EFEARN Cc1c(C(=O)NCCCn2ccnc2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931471 472530081 /nfs/dbraw/zinc/53/00/81/472530081.db2.gz MNKYWRCQQMCCEL-BKUYFWCQSA-N 0 0 344.415 2.755 50 30 EFEARN O/N=C/c1cn(C[C@@H](O)Cn2cnc3ccccc32)c2ccccc12 ZINC000101147648 472530756 /nfs/dbraw/zinc/53/07/56/472530756.db2.gz NCEVNFKMHBPAAS-MNPVBQOISA-N 0 0 334.379 2.860 50 30 EFEARN N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1cnc(N2CCCCC2)nc1 ZINC000071523609 472553595 /nfs/dbraw/zinc/55/35/95/472553595.db2.gz LABBOOVMYUJMTM-UHFFFAOYSA-N 0 0 345.410 2.978 50 30 EFEARN Cc1nn(C)cc1-c1c(C)c(-c2ccc3c(c2)OCO3)nc(N)c1C#N ZINC000071712062 472556728 /nfs/dbraw/zinc/55/67/28/472556728.db2.gz ZMFYSKIBZORHNC-UHFFFAOYSA-N 0 0 347.378 2.949 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000102930894 472601516 /nfs/dbraw/zinc/60/15/16/472601516.db2.gz MULRQEILRNYRTK-DPEHCCBOSA-N 0 0 343.404 2.816 50 30 EFEARN O=C(CSC1CCCC1)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090730648 472654796 /nfs/dbraw/zinc/65/47/96/472654796.db2.gz BIYAWQOSSIIWST-UHFFFAOYSA-N 0 0 347.436 2.590 50 30 EFEARN CC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(C#CCCO)cc1 ZINC000065374166 472929546 /nfs/dbraw/zinc/92/95/46/472929546.db2.gz PCAPTLDKNHMWIR-LJQANCHMSA-N 0 0 348.402 2.853 50 30 EFEARN CC(C)c1csc(CN2CCN(c3ncccc3C#N)CC2)n1 ZINC000065384375 472931667 /nfs/dbraw/zinc/93/16/67/472931667.db2.gz QQWQDGYJCZRYEI-UHFFFAOYSA-N 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C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(CC)cc2)C1=O ZINC000000565375 518274017 /nfs/dbraw/zinc/27/40/17/518274017.db2.gz IGPCDFTZWCYIIK-OAQYLSRUSA-N 0 0 333.387 2.689 50 30 EFEARN C#CCn1c2ccccc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100875169 518344749 /nfs/dbraw/zinc/34/47/49/518344749.db2.gz RGFRTMKSOVGYQU-ZCXUNETKSA-N 0 0 337.360 2.985 50 30 EFEARN C=CCN1CCN(Cc2nc(-c3ccc(SC)cc3)no2)CC1 ZINC000057427689 518865096 /nfs/dbraw/zinc/86/50/96/518865096.db2.gz ZFHBJSJKBJKOPI-UHFFFAOYSA-N 0 0 330.457 2.762 50 30 EFEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000000528599 518878715 /nfs/dbraw/zinc/87/87/15/518878715.db2.gz VNSOHWBZTKONGW-LJQANCHMSA-N 0 0 325.364 2.890 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C)cc1 ZINC000000273484 519368222 /nfs/dbraw/zinc/36/82/22/519368222.db2.gz VLADHYIARKSFHO-KRWDZBQOSA-N 0 0 339.395 2.566 50 30 EFEARN CCCCCCOc1ccccc1C=NNc1[nH]c(=O)nnc1C ZINC000004422687 520107756 /nfs/dbraw/zinc/10/77/56/520107756.db2.gz XZRDXGOBIGGBBM-LDADJPATSA-N 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EFEARN N#Cc1cc2n(n1)CCN(C(=O)C[C@H](c1ccco1)c1ccccc1)C2 ZINC000952966057 1284925894 /nfs/dbraw/zinc/92/58/94/1284925894.db2.gz DUZSJCUOCLHZII-SFHVURJKSA-N 0 0 346.390 2.912 50 30 EFEARN Cc1nnc2ccc(N=NCc3ccc(Br)cc3)nn12 ZINC000004990820 717592784 /nfs/dbraw/zinc/59/27/84/717592784.db2.gz VXWGLJFSABOIBH-OVCLIPMQSA-N 0 0 331.177 2.641 50 30 EFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006493758 718954041 /nfs/dbraw/zinc/95/40/41/718954041.db2.gz RDJFXJMLHBSUHK-HNNXBMFYSA-N 0 0 338.319 2.769 50 30 EFEARN CCOC(=O)[C@]12CCCC(C(=O)c3ccccc3)=C1NC(=O)CC2 ZINC001481529005 1095139430 /nfs/dbraw/zinc/13/94/30/1095139430.db2.gz XYGQECUVTNPLHN-IBGZPJMESA-N 0 0 327.380 2.767 50 30 EFEARN N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1Cl ZINC000004740432 210265653 /nfs/dbraw/zinc/26/56/53/210265653.db2.gz OLBSORHSUAPZQY-UHFFFAOYSA-N 0 0 348.811 2.765 50 30 EFEARN COC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319044 214089247 /nfs/dbraw/zinc/08/92/47/214089247.db2.gz 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/nfs/dbraw/zinc/24/28/06/210242806.db2.gz DXNYJNKZSSKVKT-YBFXNURJSA-N 0 0 329.425 2.702 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]cn2)[C@H]1c1ccc(Cl)cc1 ZINC000004626061 210235637 /nfs/dbraw/zinc/23/56/37/210235637.db2.gz MVUHCOSEKJCPPS-HNNXBMFYSA-N 0 0 345.786 2.590 50 30 EFEARN Oc1csc(NN=Cc2ccc(OCc3ccc(F)cc3)cc2)n1 ZINC000004616099 210232188 /nfs/dbraw/zinc/23/21/88/210232188.db2.gz ZPLOXHYCDIBLRH-DJKKODMXSA-N 0 0 343.383 2.958 50 30 EFEARN Cc1cc(C)c(C#N)c(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1 ZINC000100084477 219091135 /nfs/dbraw/zinc/09/11/35/219091135.db2.gz WNPAQUBNRNAEFE-HNNXBMFYSA-N 0 0 337.404 2.994 50 30 EFEARN COc1ccc(NC(C)=CC(=O)ONC(=O)c2ccccc2)cc1 ZINC000100527581 219101450 /nfs/dbraw/zinc/10/14/50/219101450.db2.gz OBVWMPVLWGLDQD-OUKQBFOZSA-N 0 0 326.352 2.899 50 30 EFEARN C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1 ZINC000004472273 210197169 /nfs/dbraw/zinc/19/71/69/210197169.db2.gz QACDYDXAJXVXKD-IWQAVIMZSA-N 0 0 347.392 2.849 50 30 EFEARN CC(=O)[C@H]1C(=O)c2ccccc2/C1=N/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000100658955 219103813 /nfs/dbraw/zinc/10/38/13/219103813.db2.gz ONBYYVQNVSXIPG-CIABMETPSA-N 0 0 335.319 2.820 50 30 EFEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccncc2)cc1 ZINC000004363947 210180529 /nfs/dbraw/zinc/18/05/29/210180529.db2.gz ADSORNYGCZCPOY-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN NC(=NC(=O)c1ccc([N+](=O)[O-])cc1)Nc1nc2ccccc2s1 ZINC000004367037 210180365 /nfs/dbraw/zinc/18/03/65/210180365.db2.gz ZHMUFWDIBLALPH-UHFFFAOYSA-N 0 0 341.352 2.772 50 30 EFEARN COc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccco2)cc1 ZINC000004320797 210170809 /nfs/dbraw/zinc/17/08/09/210170809.db2.gz FTMOMMPGFISATG-APBNWAIRSA-N 0 0 329.381 2.754 50 30 EFEARN COc1ccccc1CN=Nc1ccc2nnc(C(F)(F)F)n2n1 ZINC000004187895 210142108 /nfs/dbraw/zinc/14/21/08/210142108.db2.gz OMNIBDWFVUEWGF-QGMBQPNBSA-N 0 0 336.277 2.598 50 30 EFEARN Cc1nnc(NC(=O)CSc2nc(C(C)C)ccc2C#N)s1 ZINC000004140803 210130416 /nfs/dbraw/zinc/13/04/16/210130416.db2.gz JHBPXDQFPSEUCQ-UHFFFAOYSA-N 0 0 333.442 2.967 50 30 EFEARN C#C[C@@](C)(CC)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F ZINC000004127333 210128412 /nfs/dbraw/zinc/12/84/12/210128412.db2.gz AHVXFPCEJRLQSW-XUJVJEKNSA-N 0 0 333.350 2.816 50 30 EFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OC(C)C ZINC000004113615 210123113 /nfs/dbraw/zinc/12/31/13/210123113.db2.gz QUGKKOSMBOWDCU-MRXNPFEDSA-N 0 0 330.384 2.831 50 30 EFEARN CCCc1cc(NCCOCCO)n2c3ccccc3nc2c1C#N ZINC000004074933 210113684 /nfs/dbraw/zinc/11/36/84/210113684.db2.gz JYVVZMATLGYPMB-UHFFFAOYSA-N 0 0 338.411 2.732 50 30 EFEARN Nc1ncnc(N=NCc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000004063176 210112439 /nfs/dbraw/zinc/11/24/39/210112439.db2.gz RQTVURRRDLWOOK-HAVNEIBRSA-N 0 0 327.131 2.720 50 30 EFEARN N#CC1(C#N)[C@H]2CCCC[C@]23OC(=N)[C@@]1(C#N)[C@H](c1ccncc1)O3 ZINC000004035905 210106029 /nfs/dbraw/zinc/10/60/29/210106029.db2.gz CVUIEDKBCHRKOC-NONVJHHQSA-N 0 0 333.351 2.590 50 30 EFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000066087828 215009094 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ZINC000067841490 215227467 /nfs/dbraw/zinc/22/74/67/215227467.db2.gz QRYJKLZYMXMXKG-UHFFFAOYSA-N 0 0 340.452 2.824 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1 ZINC000002820153 209922683 /nfs/dbraw/zinc/92/26/83/209922683.db2.gz MLZXPNCCKXHGIT-MRXNPFEDSA-N 0 0 347.436 2.906 50 30 EFEARN Cc1nn(CCO)cc1-c1cc(-c2ccccc2C)nc(N)c1C#N ZINC000067974235 215263964 /nfs/dbraw/zinc/26/39/64/215263964.db2.gz LGJUMMIYUBBDKH-UHFFFAOYSA-N 0 0 333.395 2.675 50 30 EFEARN Cc1nn(CC(=O)Nc2sc(C)c(C)c2C#N)c(C)c1[N+](=O)[O-] ZINC000002739750 209898750 /nfs/dbraw/zinc/89/87/50/209898750.db2.gz OXUKZQQBGGTDNP-UHFFFAOYSA-N 0 0 333.373 2.597 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2F)cc1 ZINC000104102496 219347325 /nfs/dbraw/zinc/34/73/25/219347325.db2.gz PQSDDBYIFNGOFR-UYTDBDHRSA-N 0 0 341.338 2.886 50 30 EFEARN N#Cc1cccc(C(=O)N[C@@H]2CCCN(C(=O)c3ccccc3)C2)c1 ZINC000069454961 215425839 /nfs/dbraw/zinc/42/58/39/215425839.db2.gz SYGFGCAYTGGIDO-GOSISDBHSA-N 0 0 333.391 2.593 50 30 EFEARN COc1ccc(CCNC(=O)Nc2ccccc2C#N)cc1OC ZINC000001431553 209749738 /nfs/dbraw/zinc/74/97/38/209749738.db2.gz KRYPAYMLFXBNNU-UHFFFAOYSA-N 0 0 325.368 2.940 50 30 EFEARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001429406 209747572 /nfs/dbraw/zinc/74/75/72/209747572.db2.gz QTFYLTVZQAAUGX-UHFFFAOYSA-N 0 0 345.384 2.550 50 30 EFEARN CCOC(=O)c1c(C#N)cnn1-c1ncc(C(F)(F)F)cc1Cl ZINC000001400495 209740059 /nfs/dbraw/zinc/74/00/59/209740059.db2.gz DTSDHXFVTXFENA-UHFFFAOYSA-N 0 0 344.680 2.988 50 30 EFEARN C=CCN1c2ccccc2[C@@](O)([C@@H]2CCc3ccccc3C2=O)C1=O ZINC000001320431 209725338 /nfs/dbraw/zinc/72/53/38/209725338.db2.gz UROHUNKSUJESGO-DYESRHJHSA-N 0 0 333.387 2.852 50 30 EFEARN CCOc1ccc(C=NNc2nn3cnnc3c3ccccc32)cc1 ZINC000001293513 209723343 /nfs/dbraw/zinc/72/33/43/209723343.db2.gz GPUQJMMVDYTLRI-YBFXNURJSA-N 0 0 332.367 2.544 50 30 EFEARN N#Cc1cc(I)cc(C#Cc2ccccn2)c1 ZINC000071295927 283100928 /nfs/dbraw/zinc/10/09/28/283100928.db2.gz ACOQCNSDOIOLDC-UHFFFAOYSA-N 0 0 330.128 2.958 50 30 EFEARN N#Cc1ccc([C@@H]2C[C@@H](c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1 ZINC000226761719 283187241 /nfs/dbraw/zinc/18/72/41/283187241.db2.gz FFWHJLWGDLPXOS-HOTGVXAUSA-N 0 0 345.358 2.591 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O ZINC000000491186 209633705 /nfs/dbraw/zinc/63/37/05/209633705.db2.gz UQDUTJMYOZHYDZ-MFOYZWKCSA-N 0 0 340.331 2.863 50 30 biogenic,in-vitro EFEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1C ZINC000009483199 283322947 /nfs/dbraw/zinc/32/29/47/283322947.db2.gz MMIYGIBJBKEQRT-GFCCVEGCSA-N 0 0 327.428 2.696 50 30 EFEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2C ZINC000072119393 216013421 /nfs/dbraw/zinc/01/34/21/216013421.db2.gz VGYIYUGUNORJRV-ZDUSSCGKSA-N 0 0 327.384 2.776 50 30 EFEARN CN(Cc1ccccc1)c1cnn(Cc2cccc(C#N)c2)c(=O)c1 ZINC000072143558 216028465 /nfs/dbraw/zinc/02/84/65/216028465.db2.gz FFZZGZWFXCFACN-UHFFFAOYSA-N 0 0 330.391 2.800 50 30 EFEARN CCn1cc(CN2CCN(c3ccc(Cl)cn3)CC2)cc1C#N ZINC000072154010 216043363 /nfs/dbraw/zinc/04/33/63/216043363.db2.gz OQTXNCIMYLVQQD-UHFFFAOYSA-N 0 0 329.835 2.750 50 30 EFEARN CC(C)(C)c1nc(C#N)c(N2CCN(CCc3ccccn3)CC2)o1 ZINC000072238468 216077524 /nfs/dbraw/zinc/07/75/24/216077524.db2.gz QQJXRAPBRHBQDB-UHFFFAOYSA-N 0 0 339.443 2.603 50 30 EFEARN COC1(OC)C(C)(C)O[C@H]2c3ccccc3C(=O)C[C@@H]2C1(C#N)C#N ZINC000000340778 209541263 /nfs/dbraw/zinc/54/12/63/209541263.db2.gz SJKGSAXGRXXHNI-HOCLYGCPSA-N 0 0 340.379 2.762 50 30 EFEARN COc1cc(C(=O)Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC ZINC000000304002 209526028 /nfs/dbraw/zinc/52/60/28/209526028.db2.gz GLENJTKAMUBSHK-UHFFFAOYSA-N 0 0 327.296 2.736 50 30 EFEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(OC)cc2)C1=O ZINC000000299862 209523110 /nfs/dbraw/zinc/52/31/10/209523110.db2.gz AXCRMKDHMONGHG-HXUWFJFHSA-N 0 0 337.375 2.688 50 30 EFEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1CCC[C@H](O)C1 ZINC000072427581 216219190 /nfs/dbraw/zinc/21/91/90/216219190.db2.gz GIFVKFWHSUXPMU-QMMMGPOBSA-N 0 0 338.161 2.530 50 30 EFEARN COC(=O)[C@@H](c1ccccc1Cl)N1CC[C@H]2SC(=O)C=C2C1 ZINC000034141651 291291519 /nfs/dbraw/zinc/29/15/19/291291519.db2.gz JBSAZVIMJUOBNB-UKRRQHHQSA-N 0 0 337.828 2.828 50 30 in-vitro EFEARN COc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)cc1OC ZINC000022608041 212310092 /nfs/dbraw/zinc/31/00/92/212310092.db2.gz YWXXGGKFIJNBAA-BMLIUANNSA-N 0 0 340.383 2.563 50 30 EFEARN Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000217762452 241272532 /nfs/dbraw/zinc/27/25/32/241272532.db2.gz BOEMXIIEBXWVCM-GFCCVEGCSA-N 0 0 325.412 2.640 50 30 EFEARN N#Cc1cccc(C(=O)N[C@@H]2COCC[C@@H]2Oc2cccc(F)c2)c1 ZINC000218958466 241355082 /nfs/dbraw/zinc/35/50/82/241355082.db2.gz USTQMQVVTDKYIO-MSOLQXFVSA-N 0 0 340.354 2.664 50 30 EFEARN N#Cc1c[nH]c(C(=O)N[C@@H](c2cnc3ccccc3c2)[C@H]2C[C@@H](O)C2)c1 ZINC000240825139 242976851 /nfs/dbraw/zinc/97/68/51/242976851.db2.gz QNFPLDAXDPBAHW-SIXWZSSISA-N 0 0 346.390 2.677 50 30 EFEARN COc1cccc(-n2cc([C@@H](C)NC(=O)c3ccc(C#N)nc3)cn2)c1 ZINC000244691027 243057404 /nfs/dbraw/zinc/05/74/04/243057404.db2.gz JBJOBQWJOJTKII-CYBMUJFWSA-N 0 0 347.378 2.639 50 30 EFEARN N#Cc1ccccc1C(=O)N[C@H]1C[C@@H](c2cc(N3CCCC3)ncn2)C1 ZINC000252551792 243856897 /nfs/dbraw/zinc/85/68/97/243856897.db2.gz UGZXHQICDBDFIM-IYBDPMFKSA-N 0 0 347.422 2.624 50 30 EFEARN C=CCSc1nc(N)c(C(=O)Nc2ccccc2C)cc1C(N)=O ZINC000020295315 212117216 /nfs/dbraw/zinc/11/72/16/212117216.db2.gz VPACTVKVUQEWEL-UHFFFAOYSA-N 0 0 342.424 2.602 50 30 EFEARN OCC[C@H]1CN(CC#Cc2ccccc2)CCN1Cc1ccsc1 ZINC000020255566 212114370 /nfs/dbraw/zinc/11/43/70/212114370.db2.gz XKMBAMOMVSZHRE-FQEVSTJZSA-N 0 0 340.492 2.668 50 30 EFEARN Cc1cccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)c1 ZINC000020149942 212106682 /nfs/dbraw/zinc/10/66/82/212106682.db2.gz VBVYCVPXGACYMH-UHFFFAOYSA-N 0 0 326.400 2.656 50 30 EFEARN N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(Cl)cc1 ZINC000020094435 212100817 /nfs/dbraw/zinc/10/08/17/212100817.db2.gz UKMAKZTUEVVGLQ-UHFFFAOYSA-N 0 0 330.800 2.812 50 30 EFEARN Cc1ccc(CN2CCN(/N=C/c3ccc(O)cc3O)CC2)cc1 ZINC000020101233 212100623 /nfs/dbraw/zinc/10/06/23/212100623.db2.gz WVKMBJILQDSTRG-DEDYPNTBSA-N 0 0 325.412 2.558 50 30 EFEARN N#Cc1cc2c(N)c(C(=O)Nc3ccc(F)cc3F)sc2nc1N ZINC000020000479 212093533 /nfs/dbraw/zinc/09/35/33/212093533.db2.gz XENYKZSKYOFCBU-UHFFFAOYSA-N 0 0 345.334 2.863 50 30 EFEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3ccc(O)cc3)C12 ZINC000019959865 212090506 /nfs/dbraw/zinc/09/05/06/212090506.db2.gz IMIKMFTYEGJOOP-SGTLLEGYSA-N 0 0 348.362 2.992 50 30 EFEARN COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O ZINC000019771331 212062740 /nfs/dbraw/zinc/06/27/40/212062740.db2.gz YQSUJZQWPPACLY-XSFVSMFZSA-N 0 0 325.412 2.553 50 30 EFEARN Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc2c(c1)OCCO2 ZINC000071524000 291480134 /nfs/dbraw/zinc/48/01/34/291480134.db2.gz FEAXKRNFKQLGQZ-UHFFFAOYSA-N 0 0 347.378 2.683 50 30 EFEARN Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1-c1cnc(N(C)C)nc1 ZINC000071479689 291479703 /nfs/dbraw/zinc/47/97/03/291479703.db2.gz VEOMQXWSFGXAHG-UHFFFAOYSA-N 0 0 346.394 2.740 50 30 EFEARN C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1ccc(O)cc1)C2 ZINC000019335709 212018492 /nfs/dbraw/zinc/01/84/92/212018492.db2.gz PFRFEANMQQOFLE-UHFFFAOYSA-N 0 0 341.411 2.510 50 30 EFEARN Cc1ccc2nc(NC3=NCN(Cc4ccccc4)CN3)nc(C)c2c1 ZINC000019324132 212015353 /nfs/dbraw/zinc/01/53/53/212015353.db2.gz MHBXXPYXADBVHA-UHFFFAOYSA-N 0 0 346.438 2.844 50 30 EFEARN C=CCN[C@@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000019315525 212014011 /nfs/dbraw/zinc/01/40/11/212014011.db2.gz MVZLSDVNNNRZRJ-LBPRGKRZSA-N 0 0 337.634 2.897 50 30 EFEARN C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CCc1ccccc1 ZINC000082172029 217482388 /nfs/dbraw/zinc/48/23/88/217482388.db2.gz LDGZKKLTJKSOKG-MRXNPFEDSA-N 0 0 347.418 2.755 50 30 EFEARN Cc1nc(C2=C(N)N(CCc3ccccc3F)CC2=O)sc1C ZINC000013683729 211609441 /nfs/dbraw/zinc/60/94/41/211609441.db2.gz RZKMBHVWCVAPHN-UHFFFAOYSA-N 0 0 331.416 2.654 50 30 EFEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cnn2cccnc12 ZINC000426734221 247294504 /nfs/dbraw/zinc/29/45/04/247294504.db2.gz CELOWOJKNAIUSV-UHFFFAOYSA-N 0 0 346.390 2.552 50 30 EFEARN COc1ccc(OC)c([C@H]2Nc3nonc3N=C3CCCC(=O)C32)c1 ZINC000012409274 211371764 /nfs/dbraw/zinc/37/17/64/211371764.db2.gz XTALAUKAXHPDLI-OAHLLOKOSA-N 0 0 342.355 2.673 50 30 EFEARN C[C@@H]1CN(C(=O)CC2=C(c3ccccc3)CCC2=O)CC[C@]1(C)O ZINC000091535965 218018839 /nfs/dbraw/zinc/01/88/39/218018839.db2.gz FADUDTOBGJXSNR-VLIAUNLRSA-N 0 0 327.424 2.813 50 30 EFEARN N#CCNC(=O)Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1 ZINC000011865867 211261209 /nfs/dbraw/zinc/26/12/09/211261209.db2.gz SNCLFDPXAVIVPJ-UHFFFAOYSA-N 0 0 341.314 2.891 50 30 EFEARN N#Cc1cccc(N2CCC(c3nccn3Cc3ccccn3)CC2)n1 ZINC000091656498 218040555 /nfs/dbraw/zinc/04/05/55/218040555.db2.gz TZDOZZHNKPWTOJ-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN N#Cc1ccnc(N2CCC[C@H](c3nccn3Cc3ccccn3)C2)c1 ZINC000091656987 218041711 /nfs/dbraw/zinc/04/17/11/218041711.db2.gz TWDWIMIWROESHA-KRWDZBQOSA-N 0 0 344.422 2.977 50 30 EFEARN N#Cc1ccc(N2CCC(c3nccn3Cc3cccnc3)CC2)nc1 ZINC000091965119 218095693 /nfs/dbraw/zinc/09/56/93/218095693.db2.gz OZGZSCIOQXFWAB-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN C=CCN1CC2(CCC1=O)CCN(C(=O)NCc1cccs1)CC2 ZINC000091973782 218096621 /nfs/dbraw/zinc/09/66/21/218096621.db2.gz XPKMJKDFDIGHAI-UHFFFAOYSA-N 0 0 347.484 2.848 50 30 EFEARN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1NS(C)(=O)=O ZINC000010328462 211163736 /nfs/dbraw/zinc/16/37/36/211163736.db2.gz HRMHHZHHINSMSC-UHFFFAOYSA-N 0 0 343.408 2.685 50 30 EFEARN C=CCn1nnc(NC(=O)c2ccc(OCc3ccccc3)cc2)n1 ZINC000010010732 211141473 /nfs/dbraw/zinc/14/14/73/211141473.db2.gz JTBCYSZVXMYFOR-UHFFFAOYSA-N 0 0 335.367 2.690 50 30 EFEARN CCOC(=O)c1cc(C#N)c(=S)n2c1NCN(Cc1ccco1)C2 ZINC000009420012 211081383 /nfs/dbraw/zinc/08/13/83/211081383.db2.gz KSCZPNHRPYNDPU-UHFFFAOYSA-N 0 0 344.396 2.702 50 30 EFEARN COc1ccc2cc(C=NN=c3[nH]c4ccccc4[nH]3)c(=O)[nH]c2c1 ZINC000009292898 211063099 /nfs/dbraw/zinc/06/30/99/211063099.db2.gz MQUHRJWUUMNKDB-VXLYETTFSA-N 0 0 333.351 2.859 50 30 EFEARN CCCCc1nc(NCCNC(C)=O)c(C#N)c2c1COC(C)(C)C2 ZINC000095472581 218407497 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ZINC000005012135 210359727 /nfs/dbraw/zinc/35/97/27/210359727.db2.gz ZWSLQAZHECSEMM-UHFFFAOYSA-N 0 0 332.407 2.852 50 30 EFEARN O=C(Cc1nc2cc([N+](=O)[O-])ccc2[nH]c1=O)c1ccc(F)cc1 ZINC000004955077 210338645 /nfs/dbraw/zinc/33/86/45/210338645.db2.gz RZKUYIDSFHHZPX-ZSOIEALJSA-N 0 0 327.271 2.865 50 30 EFEARN COc1ccc(/C(C)=N/n2c(C)cc(C)c(C#N)c2=O)c(OC)c1 ZINC000000075920 209403808 /nfs/dbraw/zinc/40/38/08/209403808.db2.gz LDUISLGBMBVIRL-DEDYPNTBSA-N 0 0 325.368 2.626 50 30 EFEARN CC1=C[C@@H]2OC3(C(=O)c4ccccc4C3=O)C3=C(CCCC3=O)N2C=C1 ZINC000004770804 210274113 /nfs/dbraw/zinc/27/41/13/210274113.db2.gz LKEAKTUTPHBRRB-KRWDZBQOSA-N 0 0 347.370 2.943 50 30 EFEARN OCC#Cc1csc(CN(Cc2ccccn2)C[C@@H]2CCCO2)c1 ZINC000055119613 285246736 /nfs/dbraw/zinc/24/67/36/285246736.db2.gz TYRKWRJEKFVJOQ-SFHVURJKSA-N 0 0 342.464 2.668 50 30 EFEARN Cc1ccc(S(=O)(=O)OC[C@]2(C)COc3ccccc3O2)cc1 ZINC000039049979 257855000 /nfs/dbraw/zinc/85/50/00/257855000.db2.gz OUKLGVNVWONEEY-KRWDZBQOSA-N 0 0 334.393 2.930 50 30 EFEARN CO[C@]12CCN(c3cccc(C#N)n3)[C@H]1C[C@@H](OCC1CC1)CC2 ZINC000426722659 257957024 /nfs/dbraw/zinc/95/70/24/257957024.db2.gz PXKXTUQEIAGJRX-JENIJYKNSA-N 0 0 327.428 2.896 50 30 EFEARN Cc1nc([C@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)cc(=O)[nH]1 ZINC000299797980 258101865 /nfs/dbraw/zinc/10/18/65/258101865.db2.gz DJJVPNLMIPXEBX-AWEZNQCLSA-N 0 0 337.383 2.774 50 30 EFEARN CCc1cc(C#N)ccc1NC(=O)N(C)CCCCN1CCOCC1 ZINC000299761649 258078375 /nfs/dbraw/zinc/07/83/75/258078375.db2.gz XFUHADACPORUJS-UHFFFAOYSA-N 0 0 344.459 2.697 50 30 EFEARN N#Cc1ccccc1N1CCN(Cc2ccnc3ccccc23)CC1=O ZINC000082121451 132818983 /nfs/dbraw/zinc/81/89/83/132818983.db2.gz INADVQPWNCZRKS-UHFFFAOYSA-N 0 0 342.402 2.955 50 30 EFEARN COC(=O)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C#N)cnn32)cc1 ZINC000040284109 292016888 /nfs/dbraw/zinc/01/68/88/292016888.db2.gz LCEQITLMPXXHNT-QGZVFWFLSA-N 0 0 348.362 2.563 50 30 EFEARN CCOc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1O ZINC000015685377 135708040 /nfs/dbraw/zinc/70/80/40/135708040.db2.gz AOYBGXRLFUHMKS-HKWRFOASSA-N 0 0 325.412 2.947 50 30 EFEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1F ZINC000049549979 292031710 /nfs/dbraw/zinc/03/17/10/292031710.db2.gz YOFHFDJICSPSHO-MRXNPFEDSA-N 0 0 341.342 2.831 50 30 EFEARN Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccco3)S2)cc1 ZINC000005492390 292170102 /nfs/dbraw/zinc/17/01/02/292170102.db2.gz BSDPSYPDEUCDSI-LCYFTJDESA-N 0 0 348.405 2.537 50 30 EFEARN C[C@H](CCc1ccccc1)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000534576754 270037125 /nfs/dbraw/zinc/03/71/25/270037125.db2.gz SIPVXGJDXPVSHQ-OAHLLOKOSA-N 0 0 337.427 2.691 50 30 EFEARN C=CCn1c2nc(-c3ccn(C)n3)cc(C(F)F)c2c(=O)[nH]c1=S ZINC000020604647 273487414 /nfs/dbraw/zinc/48/74/14/273487414.db2.gz YNKMTFSAJKHUAN-UHFFFAOYSA-N 0 0 349.366 2.978 50 30 EFEARN CC1=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)C=CC1=O ZINC000016225218 275906887 /nfs/dbraw/zinc/90/68/87/275906887.db2.gz CGIHKVURRJDUOC-PTNGSMBKSA-N 0 0 340.198 2.664 50 30 EFEARN CCCCCCCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396628 276226807 /nfs/dbraw/zinc/22/68/07/276226807.db2.gz GVOUCKQNEBPLQB-UHFFFAOYSA-N 0 0 349.479 2.630 50 30 EFEARN CCOc1nc2sc(C(N)=O)c(N)c2c(-c2ccccc2)c1C#N ZINC000008706703 276385651 /nfs/dbraw/zinc/38/56/51/276385651.db2.gz FCHALNZTOAXTFV-UHFFFAOYSA-N 0 0 338.392 2.915 50 30 EFEARN CSc1nc(N2CCOCC2)c2c(c1C#N)C[C@H](C(C)C)OC2 ZINC000020190796 278179187 /nfs/dbraw/zinc/17/91/87/278179187.db2.gz LCVOALAXYDXRJH-OAHLLOKOSA-N 0 0 333.457 2.609 50 30 EFEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3n[nH]cc3[N+](=O)[O-])sc2C1 ZINC000006411982 279764989 /nfs/dbraw/zinc/76/49/89/279764989.db2.gz OFNGSLSVXIDDBJ-ZETCQYMHSA-N 0 0 331.357 2.628 50 30 EFEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3cccnc3)C12 ZINC000004707478 280270083 /nfs/dbraw/zinc/27/00/83/280270083.db2.gz UJEUWDIFWMBAQY-YVEFUNNKSA-N 0 0 333.351 2.682 50 30 EFEARN Cc1cc(C)cc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1 ZINC000005646410 280418673 /nfs/dbraw/zinc/41/86/73/280418673.db2.gz BQTBBYQJMBMORT-UHFFFAOYSA-N 0 0 332.407 2.907 50 30 EFEARN CC1(C)CC(=O)C2(C(=O)C1)[C@@H](c1ccccc1[N+](=O)[O-])C2(C#N)C#N ZINC000005523106 280890785 /nfs/dbraw/zinc/89/07/85/280890785.db2.gz ALBJJMHPKSFFTI-HNNXBMFYSA-N 0 0 337.335 2.670 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccc(O)c(O)c1 ZINC000012348844 280891782 /nfs/dbraw/zinc/89/17/82/280891782.db2.gz MZIPKQZXOSBDHW-CYBMUJFWSA-N 0 0 341.367 2.727 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000018190362 280892312 /nfs/dbraw/zinc/89/23/12/280892312.db2.gz YQTJKLSAHMCRNY-OAHLLOKOSA-N 0 0 339.355 2.844 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccccc2Cl)C1 ZINC000000264480 280892316 /nfs/dbraw/zinc/89/23/16/280892316.db2.gz LFBMSEQJTDXMDM-AWEZNQCLSA-N 0 0 329.791 2.985 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000254793294 289227468 /nfs/dbraw/zinc/22/74/68/289227468.db2.gz NCYJPPVFCXZXCE-JJTFAANOSA-N 0 0 346.467 2.667 50 30 EFEARN CN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O ZINC000002481371 289851187 /nfs/dbraw/zinc/85/11/87/289851187.db2.gz XIMWCTJBHUYORO-HNNXBMFYSA-N 0 0 329.356 2.934 50 30 EFEARN COc1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C)cc1 ZINC000005274939 295053232 /nfs/dbraw/zinc/05/32/32/295053232.db2.gz YIPHMAXESOKCDU-RVDMUPIBSA-N 0 0 329.377 2.553 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)[C@@H](O)CO ZINC000257358957 297940049 /nfs/dbraw/zinc/94/00/49/297940049.db2.gz XNFSGLNHLVHCFT-QCPSMULASA-N 0 0 348.483 2.603 50 30 EFEARN O=C1CCCC2=C1C(c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 ZINC000020513124 304623242 /nfs/dbraw/zinc/62/32/42/304623242.db2.gz OILDDLXQXRDARC-UHFFFAOYSA-N 0 0 325.364 2.799 50 30 EFEARN O=c1[nH][nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000018195477 304624300 /nfs/dbraw/zinc/62/43/00/304624300.db2.gz VOBUVHUSAJQPOI-LBPRGKRZSA-N 0 0 326.312 2.588 50 30 EFEARN Cc1ccc2c(c1CC[C@@H](O)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2 ZINC000014690081 301916912 /nfs/dbraw/zinc/91/69/12/301916912.db2.gz 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Cc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)n1 ZINC000000082029 471320737 /nfs/dbraw/zinc/32/07/37/471320737.db2.gz WNPAQUBNRNAEFE-OAHLLOKOSA-N 0 0 337.404 2.994 50 30 EFEARN CCN1CCN(c2oc(COc3cccc(Cl)c3)nc2C#N)CC1 ZINC000000108375 471324484 /nfs/dbraw/zinc/32/44/84/471324484.db2.gz SLECQMGOVQQGBN-UHFFFAOYSA-N 0 0 346.818 2.921 50 30 EFEARN O=S(=O)(N/N=C/c1ccccc1Br)c1ccccc1 ZINC000000222265 471338089 /nfs/dbraw/zinc/33/80/89/471338089.db2.gz WPQPPMYZTDRYRL-XNTDXEJSSA-N 0 0 339.214 2.762 50 30 EFEARN COC(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)cc([N+](=O)[O-])c1 ZINC000000303999 471344435 /nfs/dbraw/zinc/34/44/35/471344435.db2.gz OSFMDVGYJWXPQB-UHFFFAOYSA-N 0 0 325.280 2.505 50 30 EFEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000000302972 471345118 /nfs/dbraw/zinc/34/51/18/471345118.db2.gz HSHVYJALVNQOEP-NRFANRHFSA-N 0 0 349.386 2.526 50 30 EFEARN CCOc1cc(/C=N/O)cc(I)c1OCC ZINC000000371073 471351814 /nfs/dbraw/zinc/35/18/14/471351814.db2.gz NVZJOFOXXHQJRF-NTUHNPAUSA-N 0 0 335.141 2.897 50 30 EFEARN CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000381172 471352677 /nfs/dbraw/zinc/35/26/77/471352677.db2.gz SPLVTVLTCGCBDD-NVXWUHKLSA-N 0 0 345.395 2.549 50 30 EFEARN COc1ccccc1N1CCN(/N=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000000445869 471361466 /nfs/dbraw/zinc/36/14/66/471361466.db2.gz FCRSLESJQWNSRH-XMHGGMMESA-N 0 0 340.383 2.760 50 30 EFEARN O=C1N=C(NN=Cc2ccc3c(c2)OCO3)S[C@@H]1c1ccccc1 ZINC000000448731 471361651 /nfs/dbraw/zinc/36/16/51/471361651.db2.gz KIPHSKOKKHDXTO-QANDDYDISA-N 0 0 339.376 2.710 50 30 EFEARN COC(=O)c1sc(NC(=O)c2ccc(OC)cc2)c(C#N)c1C ZINC000000483517 471365607 /nfs/dbraw/zinc/36/56/07/471365607.db2.gz MBQQAULMDIMLJK-UHFFFAOYSA-N 0 0 330.365 2.976 50 30 EFEARN C=CCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21 ZINC000000506144 471366502 /nfs/dbraw/zinc/36/65/02/471366502.db2.gz UPXLJKCRGCSAMC-UHFFFAOYSA-N 0 0 347.378 2.876 50 30 EFEARN CCOc1ccc([C@@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000000494293 471366759 /nfs/dbraw/zinc/36/67/59/471366759.db2.gz QGRYBVIOYUBOIE-CQSZACIVSA-N 0 0 330.340 2.611 50 30 EFEARN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccccc2F)c1=O ZINC000000532534 471368771 /nfs/dbraw/zinc/36/87/71/471368771.db2.gz DWXQTWSPHSKRRC-ZVBGSRNCSA-N 0 0 336.326 2.908 50 30 EFEARN C[C@H]1CN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)C[C@H](C)O1 ZINC000000544877 471369779 /nfs/dbraw/zinc/36/97/79/471369779.db2.gz WDEHUSLTCNOHRH-QWRGUYRKSA-N 0 0 328.328 2.735 50 30 EFEARN N#Cc1cn(CC(=O)N2CCCC2)c2ccc(Br)cc12 ZINC000000555394 471370909 /nfs/dbraw/zinc/37/09/09/471370909.db2.gz RRDRWYJUYODLKC-UHFFFAOYSA-N 0 0 332.201 2.898 50 30 EFEARN CCOc1cccc(C2N=NC(=S)N2N=Cc2cccn2C)c1 ZINC000000731829 471374596 /nfs/dbraw/zinc/37/45/96/471374596.db2.gz GOIZGTDOTZNXRA-GZTJUZNOSA-N 0 0 327.413 2.853 50 30 EFEARN COc1cccc(C=NN2C(=S)N=NC2c2cccnc2)c1OC ZINC000001245492 471383974 /nfs/dbraw/zinc/38/39/74/471383974.db2.gz NOEBPPZPBRHJEJ-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN Oc1ccccc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000001305699 471384746 /nfs/dbraw/zinc/38/47/46/471384746.db2.gz DVUZAZCFIWDGMB-LICLKQGHSA-N 0 0 326.381 2.734 50 30 EFEARN CCOc1cccc(C=NN2C(=S)N=NC2c2ccncc2)c1O ZINC000001307751 471384863 /nfs/dbraw/zinc/38/48/63/471384863.db2.gz WZLMATJZJKGUGH-VCHYOVAHSA-N 0 0 341.396 2.615 50 30 EFEARN C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1=O ZINC000001397419 471388720 /nfs/dbraw/zinc/38/87/20/471388720.db2.gz IHRXSOZRZWKFPG-UHFFFAOYSA-N 0 0 335.812 2.585 50 30 EFEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(F)cc1 ZINC000001393068 471389034 /nfs/dbraw/zinc/38/90/34/471389034.db2.gz HENDMTCYEGNXJM-FOWTUZBSSA-N 0 0 339.369 2.626 50 30 EFEARN Cc1cc(C)n(C(=O)C(C#N)=NNc2ccccc2Br)n1 ZINC000001406408 471390023 /nfs/dbraw/zinc/39/00/23/471390023.db2.gz MOSLIBQYRZZDES-QGOAFFKASA-N 0 0 346.188 2.894 50 30 EFEARN N#Cc1c2c(sc1NC(=O)CCCn1cc([N+](=O)[O-])cn1)CCC2 ZINC000001423523 471391315 /nfs/dbraw/zinc/39/13/15/471391315.db2.gz QPBJGAHIRNZRFG-UHFFFAOYSA-N 0 0 345.384 2.632 50 30 EFEARN C=CCOn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21 ZINC000001781939 471398497 /nfs/dbraw/zinc/39/84/97/471398497.db2.gz VQWUXIOTYKDLJT-UHFFFAOYSA-N 0 0 328.755 2.570 50 30 EFEARN C=CCOc1c(Br)cc(C[NH2+]C[C@@H](C)O)cc1OCC ZINC000002178123 471402740 /nfs/dbraw/zinc/40/27/40/471402740.db2.gz YHBPFTMNBAIVOK-LLVKDONJSA-N 0 0 344.249 2.883 50 30 EFEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC ZINC000002208282 471403712 /nfs/dbraw/zinc/40/37/12/471403712.db2.gz HJGOQIXNUVZWLA-UHFFFAOYSA-N 0 0 338.477 2.896 50 30 EFEARN Cc1ccc(CN2CCN(N=Cc3ccc(O)cc3O)CC2)c(C)c1 ZINC000002321664 471405380 /nfs/dbraw/zinc/40/53/80/471405380.db2.gz QUIHIMFSIVRMLM-UHFFFAOYSA-N 0 0 339.439 2.866 50 30 EFEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 ZINC000002437260 471408284 /nfs/dbraw/zinc/40/82/84/471408284.db2.gz UFGZZLAIIZLAOH-UHFFFAOYSA-N 0 0 326.400 2.754 50 30 EFEARN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Br)cc1 ZINC000002490544 471409622 /nfs/dbraw/zinc/40/96/22/471409622.db2.gz LHKBFVBCKFOSTM-GFCCVEGCSA-N 0 0 325.231 2.831 50 30 EFEARN COc1cc(OC)cc(C(=O)[C@H]2O[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000002519714 471410198 /nfs/dbraw/zinc/41/01/98/471410198.db2.gz IJQCFXVZGJBTKN-ZWKOTPCHSA-N 0 0 328.320 2.755 50 30 EFEARN CCCNC(=O)c1c(/N=C/c2ccccc2OC(F)F)cnn1C ZINC000002798000 471422676 /nfs/dbraw/zinc/42/26/76/471422676.db2.gz SJKMSKLKGDXQBU-AWQFTUOYSA-N 0 0 336.342 2.912 50 30 EFEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@@H](C(N)=O)C2)c1 ZINC000002842321 471423940 /nfs/dbraw/zinc/42/39/40/471423940.db2.gz PIEZTIFHVKMTKT-OAHLLOKOSA-N 0 0 329.444 2.862 50 30 EFEARN Cc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)o1 ZINC000002840421 471424262 /nfs/dbraw/zinc/42/42/62/471424262.db2.gz MHAOOOOCNLJTND-IBGZPJMESA-N 0 0 338.363 2.699 50 30 EFEARN C=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1 ZINC000002846702 471425243 /nfs/dbraw/zinc/42/52/43/471425243.db2.gz URWDKKGLPQBKIG-UHFFFAOYSA-N 0 0 331.376 2.629 50 30 EFEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2ccccc21 ZINC000002871575 471426009 /nfs/dbraw/zinc/42/60/09/471426009.db2.gz 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Cc1cc(C)cc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1 ZINC000077300962 216867628 /nfs/dbraw/zinc/86/76/28/216867628.db2.gz AGLULYAEXUVTAU-UHFFFAOYSA-N 0 0 333.391 2.664 50 30 EFEARN C#CCN(CC=C)Cc1c[nH]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000019794763 212068979 /nfs/dbraw/zinc/06/89/79/212068979.db2.gz JZIHEZGANFAHOX-UHFFFAOYSA-N 0 0 341.411 2.724 50 30 EFEARN N#Cc1ccc(-c2cccc(-c3ccn(C[C@H]4COCCO4)n3)c2)nc1 ZINC000019740174 212059892 /nfs/dbraw/zinc/05/98/92/212059892.db2.gz QDXYJHHUVUDONL-SFHVURJKSA-N 0 0 346.390 2.899 50 30 EFEARN C=CCOc1ccc(C2N3CC4(C)CN2CC(CC)(C3)C4=O)cc1 ZINC000019324929 212016353 /nfs/dbraw/zinc/01/63/53/212016353.db2.gz JVCCEGFGIBDTEB-UHFFFAOYSA-N 0 0 326.440 2.867 50 30 EFEARN CCOc1ccc2nc(NC(N)=NC(=O)c3ccccc3)nc(C)c2c1 ZINC000018121755 211983367 /nfs/dbraw/zinc/98/33/67/211983367.db2.gz OVTVEDPYLGMCKU-UHFFFAOYSA-N 0 0 349.394 2.904 50 30 EFEARN Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cs1 ZINC000082160720 217480718 /nfs/dbraw/zinc/48/07/18/217480718.db2.gz 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C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2cc3c(cc2OC)OCO3)C1 ZINC000091819237 218070480 /nfs/dbraw/zinc/07/04/80/218070480.db2.gz YYOSWCRECCJVBS-GOSISDBHSA-N 0 0 333.384 2.667 50 30 EFEARN CCc1ccccc1OCCN1CCN(c2ccc(C#N)cc2)C(=O)C1 ZINC000091943326 218092217 /nfs/dbraw/zinc/09/22/17/218092217.db2.gz ZGOFJSQSTQCOCU-UHFFFAOYSA-N 0 0 349.434 2.848 50 30 EFEARN COCCn1ccnc1C1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000091860102 218078256 /nfs/dbraw/zinc/07/82/56/218078256.db2.gz FQNQNECBTRWZFS-UHFFFAOYSA-N 0 0 339.443 2.797 50 30 EFEARN N#Cc1ccc(N2CCC[C@@H](c3nccn3Cc3cccnc3)C2)nc1 ZINC000091908311 218087218 /nfs/dbraw/zinc/08/72/18/218087218.db2.gz CGAMLUSIWZRVHA-GOSISDBHSA-N 0 0 344.422 2.977 50 30 EFEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccc(F)cc2)n1 ZINC000010338890 211166437 /nfs/dbraw/zinc/16/64/37/211166437.db2.gz RYOCUNWRDOPXSU-UHFFFAOYSA-N 0 0 336.330 2.542 50 30 EFEARN C=CCOC(=O)c1nnc2c(-c3ccccc3OC)c(C)nn2c1C ZINC000009575347 211104190 /nfs/dbraw/zinc/10/41/90/211104190.db2.gz 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CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000000333600 285671692 /nfs/dbraw/zinc/67/16/92/285671692.db2.gz JHVYXRCJWGBQQE-AWEZNQCLSA-N 0 0 342.395 2.572 50 30 EFEARN CCOC(=O)C1C(C)=Nc2c(C#N)cnn2[C@H]1c1ccc(F)cc1 ZINC000071405471 285669970 /nfs/dbraw/zinc/66/99/70/285669970.db2.gz CUCCVHQWESDGJX-HNNXBMFYSA-N 0 0 326.331 2.746 50 30 EFEARN COc1c2c(cc3c1[C@H](C/C(=N/[O-])C(F)(F)F)[N@H+](C)CC3)OCO2 ZINC000020411371 286188631 /nfs/dbraw/zinc/18/86/31/286188631.db2.gz SSLINGPLJYLXKA-SHDGIHNSSA-N 0 0 346.305 2.736 50 30 biogenic EFEARN O=[N+]([O-])c1cccc(C=NNc2nnc3c4ccccc4[nH]c3n2)c1 ZINC000003897899 275039209 /nfs/dbraw/zinc/03/92/09/275039209.db2.gz LUNSQZTVVZYEFN-RQZCQDPDSA-N 0 0 333.311 2.860 50 30 EFEARN CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C(Cl)=C(Cl)C2=O ZINC000000490586 275498953 /nfs/dbraw/zinc/49/89/53/275498953.db2.gz QIJKSJNUTOPANC-UHFFFAOYSA-N 0 0 343.118 2.605 50 30 EFEARN CC[C@H](CO)N(Cc1cccnc1)C(=O)c1cc(F)cc(C#N)c1 ZINC000055166058 287870330 /nfs/dbraw/zinc/87/03/30/287870330.db2.gz LIVGVNHSZHFMCF-QGZVFWFLSA-N 0 0 327.359 2.506 50 30 EFEARN CCOC(=O)c1cc(-c2cc([C@@H]3CCOC3)c(C#N)c(N)n2)oc1C ZINC000071760346 276297055 /nfs/dbraw/zinc/29/70/55/276297055.db2.gz AMFUEGZVEYVBAN-LLVKDONJSA-N 0 0 341.367 2.785 50 30 EFEARN C/C(=N/N1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000000469130 276829846 /nfs/dbraw/zinc/82/98/46/276829846.db2.gz QFCSRGFPAOMMAE-RGEXLXHISA-N 0 0 325.372 2.536 50 30 EFEARN C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3C(C)(C)C)C1=O ZINC000020730306 277688728 /nfs/dbraw/zinc/68/87/28/277688728.db2.gz UTWVJZNNMHNXNR-FQEVSTJZSA-N 0 0 348.406 2.896 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000257357026 278232157 /nfs/dbraw/zinc/23/21/57/278232157.db2.gz LQEJOAGSAHRUCT-TWUNARIMSA-N 0 0 344.451 2.873 50 30 EFEARN Cc1cc(C)c(C#N)c(N2CCC3(CC2)Nc2ccccc2NC3=O)n1 ZINC000085533905 280380166 /nfs/dbraw/zinc/38/01/66/280380166.db2.gz LQULIFNNGLNKHI-UHFFFAOYSA-N 0 0 347.422 2.973 50 30 EFEARN Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1/N=C/N(C)C ZINC000004071471 293561061 /nfs/dbraw/zinc/56/10/61/293561061.db2.gz LGWCHYKYNZFBPY-GIJQJNRQSA-N 0 0 330.388 2.926 50 30 EFEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)cc1OC ZINC000001429505 295217763 /nfs/dbraw/zinc/21/77/63/295217763.db2.gz FFNBWZDFEKIMKM-ZDUSSCGKSA-N 0 0 344.411 2.503 50 30 EFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)c(OC)c1 ZINC000001061923 295246922 /nfs/dbraw/zinc/24/69/22/295246922.db2.gz PXLLEZUXEDSPGF-INIZCTEOSA-N 0 0 346.408 2.553 50 30 EFEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1O ZINC000018195951 295246971 /nfs/dbraw/zinc/24/69/71/295246971.db2.gz OYQICWQXSFBKOR-INIZCTEOSA-N 0 0 340.383 2.650 50 30 EFEARN N#Cc1c(N)nc2c(c1-c1c(Cl)ccc([O-])c1Cl)C[NH2+]CC2 ZINC000072172446 303177036 /nfs/dbraw/zinc/17/70/36/303177036.db2.gz ITJVZALDYOLYEO-UHFFFAOYSA-N 0 0 335.194 2.861 50 30 EFEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1 ZINC000040268967 303351077 /nfs/dbraw/zinc/35/10/77/303351077.db2.gz CAGHLTGYRUPYHN-HNNXBMFYSA-N 0 0 342.786 2.657 50 30 EFEARN COc1cccc2c1ccn2CC(=O)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095480518 473212900 /nfs/dbraw/zinc/21/29/00/473212900.db2.gz MIFRJWMOXJXNJJ-CQSZACIVSA-N 0 0 341.371 2.908 50 30 EFEARN Cc1nn(C)c(Oc2ccc(C#N)cc2)c1I ZINC000095704909 473223558 /nfs/dbraw/zinc/22/35/58/473223558.db2.gz RMDPITCJOFOJIC-UHFFFAOYSA-N 0 0 339.136 2.997 50 30 EFEARN Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000000029033 471317229 /nfs/dbraw/zinc/31/72/29/471317229.db2.gz MUKCHOWMUIOSCC-UHFFFAOYSA-N 0 0 347.374 2.867 50 30 EFEARN N#Cc1cc2c(nc1SCC(=O)NCCc1ccccc1)CCC2 ZINC000000035183 471319047 /nfs/dbraw/zinc/31/90/47/471319047.db2.gz XNSLUMJFTDMQJF-UHFFFAOYSA-N 0 0 337.448 2.893 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000000078107 471319419 /nfs/dbraw/zinc/31/94/19/471319419.db2.gz BRIJSVYAVZOMQN-INIZCTEOSA-N 0 0 326.327 2.705 50 30 EFEARN COc1ccccc1[C@@H]1C(=C(C)O)C(=O)C(=O)N1c1ccc(O)cc1 ZINC000000080282 471320796 /nfs/dbraw/zinc/32/07/96/471320796.db2.gz FYANWOCGCLVZDD-QGZVFWFLSA-N 0 0 339.347 2.890 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000000078140 471320887 /nfs/dbraw/zinc/32/08/87/471320887.db2.gz MVNCOBIUVBZZKO-INIZCTEOSA-N 0 0 326.327 2.705 50 30 EFEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O ZINC000000094764 471321577 /nfs/dbraw/zinc/32/15/77/471321577.db2.gz KMWVKLKQXPVEIU-RUDMXATFSA-N 0 0 326.146 2.870 50 30 EFEARN C=CCn1c(SCc2cc(=O)[nH][nH]2)nc2sc(C)c(C)c2c1=O ZINC000000106233 471323923 /nfs/dbraw/zinc/32/39/23/471323923.db2.gz BWESKRGCLGSHFP-UHFFFAOYSA-N 0 0 348.453 2.982 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl ZINC000000196691 471333232 /nfs/dbraw/zinc/33/32/32/471333232.db2.gz KUDASVLKGBNMLE-ZDUSSCGKSA-N 0 0 333.771 2.804 50 30 EFEARN N#Cc1c(=O)n2c(nc1-c1ccc(Br)cc1)SCC2 ZINC000000216819 471336630 /nfs/dbraw/zinc/33/66/30/471336630.db2.gz FLFYNESIDRWVKW-UHFFFAOYSA-N 0 0 334.198 2.650 50 30 EFEARN CCCC(=O)C1=C(Nc2ccncc2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000234605 471338742 /nfs/dbraw/zinc/33/87/42/471338742.db2.gz FOZBUBKTCOZNFF-MRXNPFEDSA-N 0 0 344.411 2.905 50 30 EFEARN COc1ccccc1N1CCN(/N=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000000230035 471338897 /nfs/dbraw/zinc/33/88/97/471338897.db2.gz BPOLBBXOCLEQRW-XMHGGMMESA-N 0 0 340.383 2.760 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 ZINC000000289836 471343541 /nfs/dbraw/zinc/34/35/41/471343541.db2.gz KJGIPYPNUBCCTL-OAHLLOKOSA-N 0 0 343.379 2.550 50 30 EFEARN COC(=O)C(N=Nc1c(Cl)cc(Cl)cc1Cl)C(=O)OC ZINC000000320487 471348276 /nfs/dbraw/zinc/34/82/76/471348276.db2.gz LQBMDDKBENAOHE-UHFFFAOYSA-N 0 0 339.562 2.761 50 30 EFEARN C[C@](O)(C#Cc1ccccc1)c1ccc(N2CCOCC2)c(F)c1 ZINC000000350849 471349258 /nfs/dbraw/zinc/34/92/58/471349258.db2.gz QHDIWNGAMDBUEV-FQEVSTJZSA-N 0 0 325.383 2.922 50 30 EFEARN COC1(OC)C(C)(C)O[C@H]2c3ccccc3C(=O)C[C@H]2C1(C#N)C#N ZINC000000340780 471349286 /nfs/dbraw/zinc/34/92/86/471349286.db2.gz SJKGSAXGRXXHNI-ZBFHGGJFSA-N 0 0 340.379 2.762 50 30 EFEARN CC1(C)CC(=O)C([C@@H](c2cccnc2)[C@@H](C#N)C(N)=S)C(=O)C1 ZINC000000406179 471354633 /nfs/dbraw/zinc/35/46/33/471354633.db2.gz SPHUESUBWCXKME-RISCZKNCSA-N 0 0 329.425 2.792 50 30 EFEARN O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000000442033 471360006 /nfs/dbraw/zinc/36/00/06/471360006.db2.gz RWCNRARHAUYOSN-NTUHNPAUSA-N 0 0 345.789 2.622 50 30 EFEARN CC(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000000454243 471362208 /nfs/dbraw/zinc/36/22/08/471362208.db2.gz JYRGZTGXRHSHHB-CPNJWEJPSA-N 0 0 345.424 2.656 50 30 EFEARN C=CCn1c(-c2cccs2)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S ZINC000001089957 471380987 /nfs/dbraw/zinc/38/09/87/471380987.db2.gz DBLFEAPCEZCRGX-DRCTWCGVSA-N 0 0 349.437 2.584 50 30 EFEARN C=CCc1cccc(C=NN2C(=S)N=NC2c2cccnc2)c1O ZINC000001247310 471384156 /nfs/dbraw/zinc/38/41/56/471384156.db2.gz VVQVHWLPJHDXEJ-YBFXNURJSA-N 0 0 337.408 2.945 50 30 EFEARN C=CCN1c2ccccc2[C@](O)([C@@H]2CCc3ccccc3C2=O)C1=O ZINC000001320432 471385001 /nfs/dbraw/zinc/38/50/01/471385001.db2.gz UROHUNKSUJESGO-UTKZUKDTSA-N 0 0 333.387 2.852 50 30 EFEARN O=C(NO)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000001395706 471388501 /nfs/dbraw/zinc/38/85/01/471388501.db2.gz FECDOUFJJIHVPV-UHFFFAOYSA-N 0 0 333.184 2.688 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1 ZINC000001424359 471390464 /nfs/dbraw/zinc/39/04/64/471390464.db2.gz JJHBNQOMNXNAKC-UHFFFAOYSA-N 0 0 329.377 2.852 50 30 EFEARN CCOC(=O)C1=C2c3ccccc3CC3(CCCCC3)N2C(=O)C1=O ZINC000002192434 471402680 /nfs/dbraw/zinc/40/26/80/471402680.db2.gz HXYJEXHPVWPXBM-UHFFFAOYSA-N 0 0 339.391 2.631 50 30 EFEARN C=CCNc1nc([C@]2(C)C[C@]3(CC(C)(C)OC3=O)C(=O)O2)cs1 ZINC000002198928 471403157 /nfs/dbraw/zinc/40/31/57/471403157.db2.gz WEJPJKNIRSDDBM-HOTGVXAUSA-N 0 0 336.413 2.615 50 30 EFEARN C=CCNc1nc([C@]2(C)C[C@@]3(CC(C)(C)OC3=O)C(=O)O2)cs1 ZINC000002198930 471403214 /nfs/dbraw/zinc/40/32/14/471403214.db2.gz WEJPJKNIRSDDBM-JKSUJKDBSA-N 0 0 336.413 2.615 50 30 EFEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000002319614 471404904 /nfs/dbraw/zinc/40/49/04/471404904.db2.gz BMUPVDUIDKBZHT-HNNXBMFYSA-N 0 0 349.438 2.775 50 30 EFEARN C=CCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000002295056 471405315 /nfs/dbraw/zinc/40/53/15/471405315.db2.gz XLRRVVKABWCRIT-NTCAYCPXSA-N 0 0 330.409 2.554 50 30 EFEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccco1 ZINC000002373500 471407010 /nfs/dbraw/zinc/40/70/10/471407010.db2.gz KRJOXCXEEGYKDC-UHFFFAOYSA-N 0 0 341.348 2.677 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000002485714 471409535 /nfs/dbraw/zinc/40/95/35/471409535.db2.gz KHXXSRQFMCCVNF-CQSZACIVSA-N 0 0 331.343 2.680 50 30 EFEARN CCOC(=O)CC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000002489622 471409842 /nfs/dbraw/zinc/40/98/42/471409842.db2.gz CDTJPFSMFGBOIT-UHFFFAOYSA-N 0 0 346.330 2.895 50 30 EFEARN O=c1c(C=[NH+]C2CC2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000002490604 471410003 /nfs/dbraw/zinc/41/00/03/471410003.db2.gz 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/nfs/dbraw/zinc/42/27/50/471422750.db2.gz FLECARQFKYCYHT-UHFFFAOYSA-N 0 0 326.352 2.983 50 30 EFEARN C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1OC ZINC000002956366 471428726 /nfs/dbraw/zinc/42/87/26/471428726.db2.gz OJTASLAITUIJAA-SAPNQHFASA-N 0 0 336.391 2.768 50 30 EFEARN CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(Br)cc1 ZINC000003047535 471431394 /nfs/dbraw/zinc/43/13/94/471431394.db2.gz TWLPFTNJDKNMGC-LFIBNONCSA-N 0 0 344.234 2.911 50 30 EFEARN N#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl ZINC000003133289 471433056 /nfs/dbraw/zinc/43/30/56/471433056.db2.gz KZWZDWVSUFSTSE-UHFFFAOYSA-N 0 0 328.681 2.798 50 30 EFEARN N#CCS(=O)(=O)c1cc(Br)ccc1Br ZINC000003295380 471442087 /nfs/dbraw/zinc/44/20/87/471442087.db2.gz DBSWBTAIYOYELD-UHFFFAOYSA-N 0 0 339.008 2.509 50 30 EFEARN COc1ccc(C(=N)NOC(=O)c2ccccc2Cl)cc1OC ZINC000004592565 471469789 /nfs/dbraw/zinc/46/97/89/471469789.db2.gz DZXACYFQXDFHCX-UHFFFAOYSA-N 0 0 334.759 2.835 50 30 EFEARN Cc1ccc(S(=O)(=O)O/N=C2\C=C(C)C(=O)[C@H]3[C@@H]2C3(C)C)cc1 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Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006025232 471528924 /nfs/dbraw/zinc/52/89/24/471528924.db2.gz DJUVDTDPLGPNCG-INIZCTEOSA-N 0 0 337.331 2.590 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCC)cc1 ZINC000006355252 471542204 /nfs/dbraw/zinc/54/22/04/471542204.db2.gz IOPFRJGAKHTNDJ-OAHLLOKOSA-N 0 0 332.425 2.607 50 30 EFEARN C#CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000006746509 471565236 /nfs/dbraw/zinc/56/52/36/471565236.db2.gz GNFSSELPYWIYGA-UHFFFAOYSA-N 0 0 339.391 2.688 50 30 EFEARN Cc1cc(C2N=NC(=S)N2N=Cc2c(F)cccc2Cl)n[nH]1 ZINC000006786012 471569988 /nfs/dbraw/zinc/56/99/88/471569988.db2.gz NYQIURRGFKPLNV-OMCISZLKSA-N 0 0 336.783 2.940 50 30 EFEARN COc1cc(/C=C/C(=O)c2c(C)nn(C)c2C)cc(OC)c1OC ZINC000006920992 471578514 /nfs/dbraw/zinc/57/85/14/471578514.db2.gz UIWQFIOMYPOOSI-BQYQJAHWSA-N 0 0 330.384 2.959 50 30 EFEARN CCN1CCN(c2nc(SC)nc(-c3ccccc3)c2C#N)CC1 ZINC000007995281 471653413 /nfs/dbraw/zinc/65/34/13/471653413.db2.gz ASMTVHKICVUCFJ-UHFFFAOYSA-N 0 0 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CCn1ncc([C@@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)c1C ZINC000020607896 471992555 /nfs/dbraw/zinc/99/25/55/471992555.db2.gz BSPMJPSQYMOYNX-CQSZACIVSA-N 0 0 344.444 2.547 50 30 EFEARN CCn1nccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000020606638 471992602 /nfs/dbraw/zinc/99/26/02/471992602.db2.gz IGLRLDBMQFBTDQ-KRWDZBQOSA-N 0 0 343.427 2.680 50 30 EFEARN COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCCOC(C)C ZINC000040357820 472030419 /nfs/dbraw/zinc/03/04/19/472030419.db2.gz ODJVRCMHLNKZQA-KRWDZBQOSA-N 0 0 347.411 2.795 50 30 EFEARN CCc1nc(C#N)c(NC[C@@H](c2ccc(C)cc2)N2CCOCC2)o1 ZINC000027750064 472194574 /nfs/dbraw/zinc/19/45/74/472194574.db2.gz VHMGHNJMMFYSLE-KRWDZBQOSA-N 0 0 340.427 2.903 50 30 EFEARN CN(C)/C=C(/C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 ZINC000029763922 472294743 /nfs/dbraw/zinc/29/47/43/472294743.db2.gz SMDDYIGOBXBECR-VBKFSLOCSA-N 0 0 333.384 2.885 50 30 EFEARN COc1ccc(-c2ccc(=O)n(Cc3ccc(C#N)cc3)n2)c(F)c1 ZINC000044916963 472352301 /nfs/dbraw/zinc/35/23/01/472352301.db2.gz 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C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000000617279 471374428 /nfs/dbraw/zinc/37/44/28/471374428.db2.gz PIEZTIFHVKMTKT-HNNXBMFYSA-N 0 0 329.444 2.862 50 30 EFEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(C#N)cc2)C1=O ZINC000000981073 471379036 /nfs/dbraw/zinc/37/90/36/471379036.db2.gz ALJFHALVNUNMHY-AAIQCTMTSA-N 0 0 330.365 2.546 50 30 EFEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000001126596 471382335 /nfs/dbraw/zinc/38/23/35/471382335.db2.gz OEZUVHYRLCAEPU-SFHVURJKSA-N 0 0 336.347 2.770 50 30 EFEARN CCOc1cccc(C=NN2C(=S)N=NC2c2cccnc2)c1O ZINC000001249189 471383958 /nfs/dbraw/zinc/38/39/58/471383958.db2.gz WNXLSSYNNIYAKT-VCHYOVAHSA-N 0 0 341.396 2.615 50 30 EFEARN CN1C(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S ZINC000001278852 471384541 /nfs/dbraw/zinc/38/45/41/471384541.db2.gz VNCCHIVSLNXVSR-MDWZMJQESA-N 0 0 337.360 2.915 50 30 EFEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1cccs1 ZINC000001393070 471388504 /nfs/dbraw/zinc/38/85/04/471388504.db2.gz 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/nfs/dbraw/zinc/43/35/51/471433551.db2.gz ZRGJXOAHGNVYTL-JTQLQIEISA-N 0 0 346.778 2.919 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 ZINC000003191390 471434908 /nfs/dbraw/zinc/43/49/08/471434908.db2.gz KJGIPYPNUBCCTL-HNNXBMFYSA-N 0 0 343.379 2.550 50 30 EFEARN CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccccn2)cc1 ZINC000004551253 471468482 /nfs/dbraw/zinc/46/84/82/471468482.db2.gz VARNRLRHPVKQLF-UHFFFAOYSA-N 0 0 327.384 2.622 50 30 EFEARN N#Cc1cc2c(nc1SCC(=O)NC1CCCC1)C1CCN2CC1 ZINC000004707702 471472030 /nfs/dbraw/zinc/47/20/30/471472030.db2.gz JTBIFMXDVYSVJG-UHFFFAOYSA-N 0 0 342.468 2.802 50 30 EFEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=NNc1cccc2cccnc21 ZINC000004751109 471474232 /nfs/dbraw/zinc/47/42/32/471474232.db2.gz UCUNEPYJSNGJMM-UHFFFAOYSA-N 0 0 333.307 2.911 50 30 EFEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Cl)ccc21 ZINC000005269445 471496799 /nfs/dbraw/zinc/49/67/99/471496799.db2.gz VLHBNCPKWWSGOY-GOSISDBHSA-N 0 0 342.782 2.728 50 30 EFEARN Cc1ccc(CO/N=C/[C@@H]([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000005338956 471500148 /nfs/dbraw/zinc/50/01/48/471500148.db2.gz ABPPPDHAJJMTAM-KTZOAPACSA-N 0 0 348.380 2.574 50 30 EFEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1OC(C)C ZINC000005451830 471507171 /nfs/dbraw/zinc/50/71/71/471507171.db2.gz VUWLTNATUVERCU-ZDUSSCGKSA-N 0 0 326.400 2.940 50 30 EFEARN CC1(C)CC(=O)C2(C(=O)C1)[C@H](c1ccccc1[N+](=O)[O-])C2(C#N)C#N ZINC000005523105 471510171 /nfs/dbraw/zinc/51/01/71/471510171.db2.gz ALBJJMHPKSFFTI-OAHLLOKOSA-N 0 0 337.335 2.670 50 30 EFEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(F)cc1 ZINC000005890852 471524393 /nfs/dbraw/zinc/52/43/93/471524393.db2.gz AIFRXWKWECGGGT-LFIBNONCSA-N 0 0 344.349 2.736 50 30 EFEARN COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]Cc1ccccc1 ZINC000005905479 471525424 /nfs/dbraw/zinc/52/54/24/471525424.db2.gz WJRWWTKKIDSRRG-KGENOOAVSA-N 0 0 349.390 2.913 50 30 EFEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccn2)c(OC)c1 ZINC000005910608 471525720 /nfs/dbraw/zinc/52/57/20/471525720.db2.gz AEYOGROLYFKXRI-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN COC(=O)c1ccn(CSc2nc(C(F)F)cc(C)c2C#N)n1 ZINC000006527928 471548065 /nfs/dbraw/zinc/54/80/65/471548065.db2.gz YMOVJVWJYPMSMP-UHFFFAOYSA-N 0 0 338.339 2.932 50 30 EFEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc1 ZINC000006656949 471556831 /nfs/dbraw/zinc/55/68/31/471556831.db2.gz UTHIEZVKQOYODM-INIZCTEOSA-N 0 0 339.399 2.730 50 30 EFEARN C=CCn1c(SCC(N)=O)nnc1[C@H](C)Oc1ccc(C)c(C)c1 ZINC000006731290 471563342 /nfs/dbraw/zinc/56/33/42/471563342.db2.gz INTHYHNNOJTEGQ-ZDUSSCGKSA-N 0 0 346.456 2.798 50 30 EFEARN Cc1cccc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)c1 ZINC000006746241 471565350 /nfs/dbraw/zinc/56/53/50/471565350.db2.gz FTGDYTXHPXZGMM-UHFFFAOYSA-N 0 0 332.367 2.712 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1 ZINC000006786287 471569915 /nfs/dbraw/zinc/56/99/15/471569915.db2.gz MCTMCRSYTMQRGS-OAHLLOKOSA-N 0 0 327.336 2.504 50 30 EFEARN C=CCn1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000006909825 471577479 /nfs/dbraw/zinc/57/74/79/471577479.db2.gz UVEKNAZLTWGDDT-UHFFFAOYSA-N 0 0 330.413 2.706 50 30 EFEARN C=CCOC(=O)COc1cc(O)c2c(c1)oc1ccccc1c2=O ZINC000006904958 471577545 /nfs/dbraw/zinc/57/75/45/471577545.db2.gz ZQRQZWIFAGTNPC-UHFFFAOYSA-N 0 0 326.304 2.760 50 30 biogenic EFEARN COc1ccc(C=Nn2cncn2)cc1CSc1ccccn1 ZINC000008582451 471695712 /nfs/dbraw/zinc/69/57/12/471695712.db2.gz VQAZFTXXMFYCMQ-UHFFFAOYSA-N 0 0 325.397 2.856 50 30 EFEARN CCCCCCCCN1C(=O)N(C)[C@@H](N(O)C(=O)NC)C1(C)C ZINC000008686843 471697957 /nfs/dbraw/zinc/69/79/57/471697957.db2.gz NKTGTVYDYJHUKC-ZDUSSCGKSA-N 0 0 328.457 2.850 50 30 EFEARN COc1ccccc1C=CC=NN1C(=S)N=NC1c1cc(C)[nH]n1 ZINC000008684634 471698795 /nfs/dbraw/zinc/69/87/95/471698795.db2.gz HMGGNGFWZMVINS-VZGLCWHJSA-N 0 0 340.412 2.821 50 30 EFEARN COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)\C1=N\O ZINC000012653737 471788029 /nfs/dbraw/zinc/78/80/29/471788029.db2.gz CLTIGQMRSNRISD-RXYDEPFLSA-N 0 0 348.424 2.589 50 30 biogenic EFEARN C[C@@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)C[C@H](C)O1 ZINC000012822180 471799427 /nfs/dbraw/zinc/79/94/27/471799427.db2.gz PHBFAWDJEMWJQK-TXEJJXNPSA-N 0 0 333.457 2.546 50 30 EFEARN COc1cccc(OCc2cc(C=Nn3cncn3)ccc2OC)c1 ZINC000013110473 471816403 /nfs/dbraw/zinc/81/64/03/471816403.db2.gz LRBUXUAWBJSBAA-UHFFFAOYSA-N 0 0 338.367 2.757 50 30 EFEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(O)c(O)c1 ZINC000013496826 471830636 /nfs/dbraw/zinc/83/06/36/471830636.db2.gz WVYIAAZJUCFFLU-KRWDZBQOSA-N 0 0 340.404 2.617 50 30 EFEARN CC1(C)Cc2c(C#N)c(NCCO)nc(Cc3ccccc3)c2CO1 ZINC000013511636 471832007 /nfs/dbraw/zinc/83/20/07/471832007.db2.gz ISMFZAWYSWUVDG-UHFFFAOYSA-N 0 0 337.423 2.800 50 30 EFEARN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 ZINC000013584669 471832981 /nfs/dbraw/zinc/83/29/81/471832981.db2.gz SPXFAUXQZWJGCJ-ROUUACIJSA-N 0 0 339.439 2.515 50 30 in-vitro EFEARN CCOc1cc(C=NN2C(=O)CSC2=S)ccc1OC(F)F ZINC000013956816 471847401 /nfs/dbraw/zinc/84/74/01/471847401.db2.gz HUPMRVWVLOAJRI-OMCISZLKSA-N 0 0 346.380 2.881 50 30 EFEARN C=CCC(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000014971188 471883743 /nfs/dbraw/zinc/88/37/43/471883743.db2.gz AUBIMPSWCPXRQO-LJQANCHMSA-N 0 0 330.403 2.743 50 30 EFEARN Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C1CC1 ZINC000015019453 471885361 /nfs/dbraw/zinc/88/53/61/471885361.db2.gz GORQRSFCUALHDH-UHFFFAOYSA-N 0 0 327.413 2.659 50 30 EFEARN C=CCOc1cc([C@@H]2CC(=O)Nc3nc(N)sc32)ccc1OC ZINC000015082059 471888843 /nfs/dbraw/zinc/88/88/43/471888843.db2.gz QGWWLQVPSFVMPU-JTQLQIEISA-N 0 0 331.397 2.773 50 30 EFEARN C=CC/N=c1\sc(C(=O)Nc2ccc(F)cc2)cc(=O)n1CC=C ZINC000015307567 471899548 /nfs/dbraw/zinc/89/95/48/471899548.db2.gz NGBSMKAHUCTTIM-ZPHPHTNESA-N 0 0 345.399 2.574 50 30 EFEARN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCCCn1ccnc1 ZINC000016741851 471949040 /nfs/dbraw/zinc/94/90/40/471949040.db2.gz HPEGCACQBGVQQR-UHFFFAOYSA-N 0 0 338.327 2.820 50 30 EFEARN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000016943064 471952235 /nfs/dbraw/zinc/95/22/35/471952235.db2.gz GVRNTWSGBWPJGS-YSDSKTICSA-N 0 0 334.456 2.992 50 30 biogenic,in-vitro EFEARN CC(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccc([N+](=O)[O-])cc1C ZINC000017180076 471958405 /nfs/dbraw/zinc/95/84/05/471958405.db2.gz RNAARYJWRYBBGW-UHFFFAOYSA-N 0 0 342.359 2.546 50 30 EFEARN Cc1ccc(-c2nc3c(Cc4ccco4)c(N)nn3c(N)c2C#N)o1 ZINC000017173064 471958537 /nfs/dbraw/zinc/95/85/37/471958537.db2.gz PCVSVXZUJCGZNA-UHFFFAOYSA-N 0 0 334.339 2.518 50 30 EFEARN N#Cc1nc(COc2ccccc2F)oc1NCCCn1ccnc1 ZINC000017440266 471963024 /nfs/dbraw/zinc/96/30/24/471963024.db2.gz WXBRYJKQRSDOIQ-UHFFFAOYSA-N 0 0 341.346 2.963 50 30 EFEARN CCOc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)C)cc1 ZINC000018081529 471968475 /nfs/dbraw/zinc/96/84/75/471968475.db2.gz QIFLSIVNRTZHRN-ZCXUNETKSA-N 0 0 332.425 2.782 50 30 EFEARN C=CCNC(=S)NCCNc1ncc(C(F)(F)F)cc1Cl ZINC000018145362 471970679 /nfs/dbraw/zinc/97/06/79/471970679.db2.gz DXLPZBRTKOZHOY-UHFFFAOYSA-N 0 0 338.786 2.816 50 30 EFEARN CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccccc2)nc1N ZINC000018227568 471973565 /nfs/dbraw/zinc/97/35/65/471973565.db2.gz VRVYVHYWUPJKDA-UHFFFAOYSA-N 0 0 341.392 2.687 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC ZINC000019314925 471978513 /nfs/dbraw/zinc/97/85/13/471978513.db2.gz YSGYVCFASCFXQP-KRWDZBQOSA-N 0 0 327.380 2.836 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000022611825 472016813 /nfs/dbraw/zinc/01/68/13/472016813.db2.gz ZZIKIYWIJFBFPQ-INIZCTEOSA-N 0 0 342.351 2.736 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000022611822 472017234 /nfs/dbraw/zinc/01/72/34/472017234.db2.gz ZZIKIYWIJFBFPQ-MRXNPFEDSA-N 0 0 342.351 2.736 50 30 EFEARN N#Cc1ccnc(N2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000067818304 472093547 /nfs/dbraw/zinc/09/35/47/472093547.db2.gz YYXOGUTXYKVMFO-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1F ZINC000025694913 472107939 /nfs/dbraw/zinc/10/79/39/472107939.db2.gz KTOOEGIFGWWUON-INIZCTEOSA-N 0 0 344.386 2.998 50 30 EFEARN OCC#Cc1csc(CN(Cc2ccccn2)C[C@H]2CCCO2)c1 ZINC000055119615 472142527 /nfs/dbraw/zinc/14/25/27/472142527.db2.gz TYRKWRJEKFVJOQ-GOSISDBHSA-N 0 0 342.464 2.668 50 30 EFEARN CC(C)(C)c1nc(C#N)c(NC[C@@H](c2ccco2)N2CCOCC2)o1 ZINC000027795026 472196411 /nfs/dbraw/zinc/19/64/11/472196411.db2.gz WNCDFNYECKXHLW-AWEZNQCLSA-N 0 0 344.415 2.922 50 30 EFEARN C=CCn1c2scc(-c3ccc(OC)cc3)c2c(=O)n(C)c1=O ZINC000032088442 472414731 /nfs/dbraw/zinc/41/47/31/472414731.db2.gz ATCABWWMBKBDTL-UHFFFAOYSA-N 0 0 328.393 2.623 50 30 EFEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1 ZINC000032575701 472443909 /nfs/dbraw/zinc/44/39/09/472443909.db2.gz YCMPIJZIJDXOIF-WQRHYEAKSA-N 0 0 348.424 2.609 50 30 EFEARN CCCCCCCNC(=O)CCC(=O)NCc1ccc2c(c1)OCO2 ZINC000098045221 472515420 /nfs/dbraw/zinc/51/54/20/472515420.db2.gz KUGGCASHZPAUTE-UHFFFAOYSA-N 0 0 348.443 2.898 50 30 EFEARN N#Cc1cccnc1N1CCC(CNC(=O)/C=C/c2ccccc2)CC1 ZINC000070929061 472525171 /nfs/dbraw/zinc/52/51/71/472525171.db2.gz VLKUYICHMROJOX-CMDGGOBGSA-N 0 0 346.434 2.999 50 30 EFEARN CC/N=C1\SC(CC(=O)N[C@H](C)c2ccccc2)C(=O)N1CC ZINC000100640131 472528361 /nfs/dbraw/zinc/52/83/61/472528361.db2.gz AMSMDYHRNCZFJL-ADOJXBPXSA-N 0 0 333.457 2.594 50 30 EFEARN C#CCn1c2ccc(SC)cc2s/c1=N/C(=O)c1ccnn1C ZINC000101069354 472530568 /nfs/dbraw/zinc/53/05/68/472530568.db2.gz QENSLSQVAMTPFM-FBMGVBCBSA-N 0 0 342.449 2.533 50 30 EFEARN COc1nc2ccn(CCCCc3ccccn3)c(=O)c2cc1C#N ZINC000071278852 472546222 /nfs/dbraw/zinc/54/62/22/472546222.db2.gz ARCNQXYIELIGRG-UHFFFAOYSA-N 0 0 334.379 2.695 50 30 EFEARN Cc1cc(N2CCCC2)nc(N(CCO)Cc2ccccc2)c1C#N ZINC000071279630 472546759 /nfs/dbraw/zinc/54/67/59/472546759.db2.gz RAFQRIGLUVWKLI-UHFFFAOYSA-N 0 0 336.439 2.861 50 30 EFEARN C=CCn1ncc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)c1C ZINC000071419214 472552144 /nfs/dbraw/zinc/55/21/44/472552144.db2.gz ZCNNEKMDHCTHDW-UHFFFAOYSA-N 0 0 346.394 2.964 50 30 EFEARN COc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2 ZINC000071721601 472556330 /nfs/dbraw/zinc/55/63/30/472556330.db2.gz AOQQJDPITJFKNR-UHFFFAOYSA-N 0 0 348.362 2.977 50 30 EFEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1Cl ZINC000102797655 472592977 /nfs/dbraw/zinc/59/29/77/472592977.db2.gz OZZPHRIXOVQYND-YQCJOKCJSA-N 0 0 344.194 2.924 50 30 EFEARN C=CCN(Cc1cccs1)C(=O)CN1CCC[C@H](c2cc[nH]n2)C1 ZINC000072270622 472643069 /nfs/dbraw/zinc/64/30/69/472643069.db2.gz POKCDCCVJOWLAM-HNNXBMFYSA-N 0 0 344.484 2.865 50 30 EFEARN N#Cc1ccc(N2CCC(c3nccn3Cc3ccncc3)CC2)nc1 ZINC000091380956 472762347 /nfs/dbraw/zinc/76/23/47/472762347.db2.gz DFTXFCIFQZYZMK-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN CN(C)C(=O)N1CCC[C@H](C(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000047988359 472795078 /nfs/dbraw/zinc/79/50/78/472795078.db2.gz HFJOPRGJVKMQSO-LBPRGKRZSA-N 0 0 334.807 2.544 50 30 EFEARN Cc1csc([C@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463310 472949138 /nfs/dbraw/zinc/94/91/38/472949138.db2.gz BIIVSNSRDJKNAW-MRXNPFEDSA-N 0 0 329.425 2.776 50 30 EFEARN N#Cc1cccnc1NC[C@H]1CCN(c2ncnc3ccccc32)C1 ZINC000065474189 472950120 /nfs/dbraw/zinc/95/01/20/472950120.db2.gz XAVXYIRZKHLDPD-CQSZACIVSA-N 0 0 330.395 2.835 50 30 EFEARN Cc1csc([C@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473914 472950515 /nfs/dbraw/zinc/95/05/15/472950515.db2.gz RXOMRCNHENBZMH-MRXNPFEDSA-N 0 0 329.425 2.776 50 30 EFEARN O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000113691947 473413376 /nfs/dbraw/zinc/41/33/76/473413376.db2.gz JABZBOSSCDRKEA-VLGSPTGOSA-N 0 0 338.279 2.915 50 30 EFEARN Cc1nc2c(s1)CCC[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000221335252 474161191 /nfs/dbraw/zinc/16/11/91/474161191.db2.gz YOIGPMSCKGCUAP-CYBMUJFWSA-N 0 0 344.436 2.974 50 30 EFEARN C[C@H](C(=O)NC1CCCC1)N1CCC(C#N)(c2ccccc2)CC1 ZINC000244595108 474565643 /nfs/dbraw/zinc/56/56/43/474565643.db2.gz DOUFMEJELLFQHI-MRXNPFEDSA-N 0 0 325.456 2.991 50 30 EFEARN C[C@H]1CCCN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)C1 ZINC000252483711 474668734 /nfs/dbraw/zinc/66/87/34/474668734.db2.gz FHFJZUYVJWXINX-LBPRGKRZSA-N 0 0 331.397 2.634 50 30 EFEARN CCOC(=O)CSc1nc(-c2ccccc2)c(C#N)c(N)c1C#N ZINC000253470874 474760266 /nfs/dbraw/zinc/76/02/66/474760266.db2.gz HKOSVUYNFUIZCY-UHFFFAOYSA-N 0 0 338.392 2.729 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000253499809 474762698 /nfs/dbraw/zinc/76/26/98/474762698.db2.gz ODMURDDTNPVMMD-OBKNWHLLSA-N 0 0 330.468 2.886 50 30 biogenic EFEARN CCCCOc1ccc(CON=Cc2c(C)[nH]c(=O)[nH]c2=O)cc1 ZINC000253532974 474763616 /nfs/dbraw/zinc/76/36/16/474763616.db2.gz NWECFJNREIYCFD-UHFFFAOYSA-N 0 0 331.372 2.926 50 30 EFEARN Cc1ccc(OC2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)cc1 ZINC000299772574 476153659 /nfs/dbraw/zinc/15/36/59/476153659.db2.gz BWXFAVDCPWHMGS-UHFFFAOYSA-N 0 0 339.391 2.614 50 30 EFEARN C=CCc1cc(C(=O)N2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC ZINC000299790415 476154517 /nfs/dbraw/zinc/15/45/17/476154517.db2.gz BNSUHMTXTOTRRJ-IMFGXOCKSA-N 0 0 345.439 2.568 50 30 EFEARN N#CC1(c2ccccc2)CCN(C(=O)NCCC2(O)CCCC2)CC1 ZINC000534655050 478167110 /nfs/dbraw/zinc/16/71/10/478167110.db2.gz HDAZQGNTBRBCLC-UHFFFAOYSA-N 0 0 341.455 2.949 50 30 EFEARN CC(C)(C)n1cc(/C=C/C(=O)c2cc(Br)no2)nn1 ZINC000585135847 479295720 /nfs/dbraw/zinc/29/57/20/479295720.db2.gz FWUDCOJYOMHBIE-SNAWJCMRSA-N 0 0 325.166 2.680 50 30 EFEARN Cn1cc(-c2cc(CNC(=O)CCc3ccc(C#N)cc3)ccn2)cn1 ZINC000575618898 479457174 /nfs/dbraw/zinc/45/71/74/479457174.db2.gz QQNBAUQLDPMQKF-UHFFFAOYSA-N 0 0 345.406 2.603 50 30 EFEARN C#Cc1cccc(C(=O)N(CCOC)Cc2c(C)nn(CC)c2C)c1 ZINC000055120199 518359376 /nfs/dbraw/zinc/35/93/76/518359376.db2.gz UGPCDIVDPLABJH-UHFFFAOYSA-N 0 0 339.439 2.790 50 30 EFEARN C=CCCC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 ZINC000011873275 518696613 /nfs/dbraw/zinc/69/66/13/518696613.db2.gz QFKYSVYYKXQXCR-CYBMUJFWSA-N 0 0 340.345 2.889 50 30 EFEARN C=CCN1CCN(C(=O)[C@H](C)Oc2cccc(C(F)(F)F)c2)CC1 ZINC000020311792 518863118 /nfs/dbraw/zinc/86/31/18/518863118.db2.gz UZCHQRRYJRMSAQ-ZDUSSCGKSA-N 0 0 342.361 2.803 50 30 EFEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000000528601 518877332 /nfs/dbraw/zinc/87/73/32/518877332.db2.gz VNSOHWBZTKONGW-IBGZPJMESA-N 0 0 325.364 2.890 50 30 EFEARN C=CCOc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 ZINC000003002845 519026596 /nfs/dbraw/zinc/02/65/96/519026596.db2.gz GYNZRIGOVNQRGJ-INIZCTEOSA-N 0 0 325.364 2.821 50 30 EFEARN C=CCn1cc(CN2CCO[C@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450327 519280756 /nfs/dbraw/zinc/28/07/56/519280756.db2.gz IGJGSAZJJMDHGY-HXUWFJFHSA-N 0 0 341.455 2.830 50 30 EFEARN CCCn1nnnc1NC(=O)COc1ccc(Br)cc1 ZINC000000386314 519897277 /nfs/dbraw/zinc/89/72/77/519897277.db2.gz GEKBSQBYBXYIQQ-UHFFFAOYSA-N 0 0 340.181 2.513 50 30 EFEARN CCCCCCCCSCCSc1nnc2n(N)cnn12 ZINC000003117167 520046327 /nfs/dbraw/zinc/04/63/27/520046327.db2.gz FNUXISSPZZGEOS-UHFFFAOYSA-N 0 0 328.511 2.825 50 30 EFEARN CCCOc1ccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc1 ZINC000018213449 520322226 /nfs/dbraw/zinc/32/22/26/520322226.db2.gz JFYICHXHUBQYER-LICLKQGHSA-N 0 0 342.428 2.936 50 30 EFEARN CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cn2)c(O)c1 ZINC000004739623 520883581 /nfs/dbraw/zinc/88/35/81/520883581.db2.gz LDCBTNUWNIPQCW-VCHYOVAHSA-N 0 0 329.360 2.988 50 30 EFEARN CCCCc1c(C)nc(NN=Cc2ccc(OCC)cc2O)[nH]c1=O ZINC000016102075 521257818 /nfs/dbraw/zinc/25/78/18/521257818.db2.gz BLUYHMKKLLCMJT-YBFXNURJSA-N 0 0 344.415 2.971 50 30 EFEARN COc1cc(/C(C)=N\N2CCN(Cc3ccccc3)CC2)ccc1O ZINC000020080661 521923619 /nfs/dbraw/zinc/92/36/19/521923619.db2.gz VDQZGKORPAECSE-PGMHBOJBSA-N 0 0 339.439 2.943 50 30 EFEARN CCc1nnc(SCC(=O)N(CC#Cc2ccccc2)C2CC2)[nH]1 ZINC000055284860 522131923 /nfs/dbraw/zinc/13/19/23/522131923.db2.gz JCLRLPAZMRZCGX-UHFFFAOYSA-N 0 0 340.452 2.502 50 30 EFEARN CC[C@H](Oc1ccccc1)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004978383 522889382 /nfs/dbraw/zinc/88/93/82/522889382.db2.gz KTBWHWOKPSKHDL-HNNXBMFYSA-N 0 0 343.339 2.616 50 30 EFEARN COc1ccc(C(=N)NOC(=O)c2cc(C)ccc2C)cc1OC ZINC000005059501 523368331 /nfs/dbraw/zinc/36/83/31/523368331.db2.gz IWANRGBCWVOOMX-UHFFFAOYSA-N 0 0 328.368 2.798 50 30 EFEARN COc1ccc(O)c(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000254813697 524735570 /nfs/dbraw/zinc/73/55/70/524735570.db2.gz BHIRGSIQQKJWJG-UHFFFAOYSA-N 0 0 337.379 2.949 50 30 EFEARN Cc1cc(OCC(=O)ONC(=N)c2ccncc2)cc(C)c1Cl ZINC000004349803 525367349 /nfs/dbraw/zinc/36/73/49/525367349.db2.gz HBPCHNYXKJPPLP-UHFFFAOYSA-N 0 0 333.775 2.594 50 30 EFEARN Cc1ccc(S(=O)(=O)OC[C@@H]2CCN2C(=O)OC(C)(C)C)cc1 ZINC000034372780 525621744 /nfs/dbraw/zinc/62/17/44/525621744.db2.gz GHOGMHPEFWQXQZ-ZDUSSCGKSA-N 0 0 341.429 2.710 50 30 EFEARN N#C[C@H](C(=O)OC[C@@H]1CCCO1)c1nc2ccccc2nc1Cl ZINC000005031686 526507058 /nfs/dbraw/zinc/50/70/58/526507058.db2.gz PZCADNSSDJVFRU-QWRGUYRKSA-N 0 0 331.759 2.613 50 30 EFEARN N#C[C@H](C(=O)OC[C@H]1CCCO1)c1nc2ccccc2nc1Cl ZINC000005031692 526507541 /nfs/dbraw/zinc/50/75/41/526507541.db2.gz PZCADNSSDJVFRU-MNOVXSKESA-N 0 0 331.759 2.613 50 30 EFEARN COCCCN(Cc1ccc(C)cc1)C(=O)c1cc(C#N)cn1C ZINC000215243051 536536975 /nfs/dbraw/zinc/53/69/75/536536975.db2.gz YQFKGSBCLSMLFP-UHFFFAOYSA-N 0 0 325.412 2.884 50 30 EFEARN CCCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1 ZINC000032578337 528625631 /nfs/dbraw/zinc/62/56/31/528625631.db2.gz IDYHASQPWOAFAP-WQRHYEAKSA-N 0 0 346.408 2.680 50 30 EFEARN CC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1cccc(C)n1 ZINC000218911595 535872745 /nfs/dbraw/zinc/87/27/45/535872745.db2.gz HYNWNJSXJZVCOZ-HNNXBMFYSA-N 0 0 326.396 2.987 50 30 EFEARN COc1ccc(/C=N\N2CCN(c3ccccc3)CC2)c(OC)c1 ZINC000013942063 536614551 /nfs/dbraw/zinc/61/45/51/536614551.db2.gz TXYBLSRLQGQPOI-HKWRFOASSA-N 0 0 325.412 2.860 50 30 EFEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(Cl)c[nH]2)cc1 ZINC000218553285 564061725 /nfs/dbraw/zinc/06/17/25/564061725.db2.gz GMYBEFYWXHNWQG-GDBMZVCRSA-N 0 0 345.786 2.506 50 30 EFEARN CC(C)N(Cc1nccn1C)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000821724612 1264985201 /nfs/dbraw/zinc/98/52/01/1264985201.db2.gz ZOXBMAAGTRMLGJ-UHFFFAOYSA-N 0 0 325.456 2.953 50 30 EFEARN CCc1csc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)n1 ZINC000823542958 1265369443 /nfs/dbraw/zinc/36/94/43/1265369443.db2.gz NCZXKMLMECJCIO-UHFFFAOYSA-N 0 0 328.437 2.758 50 30 EFEARN C[C@H](CNc1oc(/C=C/c2ccccc2)nc1C#N)N1CCOCC1 ZINC000826802932 1267306132 /nfs/dbraw/zinc/30/61/32/1267306132.db2.gz PJCYJVHRXIESGC-MVGZEHJDSA-N 0 0 338.411 2.849 50 30 EFEARN C=CCN1C[C@@H](C)N(C(=O)CSc2cccc(OC)c2)C[C@H]1C ZINC000952961225 1284917112 /nfs/dbraw/zinc/91/71/12/1284917112.db2.gz ZQUTZJGZCJVRRS-HUUCEWRRSA-N 0 0 334.485 2.895 50 30 EFEARN CN(C[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)c1cc(F)cc(C#N)c1 ZINC000952971066 1284938726 /nfs/dbraw/zinc/93/87/26/1284938726.db2.gz CADOKPOAELOPEA-CQSZACIVSA-N 0 0 343.402 2.560 50 30 EFEARN O=C(c1ccccn1)[C@@H]1CCC[N@@H+](Cc2cc(C#CCO)cs2)C1 ZINC000952986885 1284989138 /nfs/dbraw/zinc/98/91/38/1284989138.db2.gz GSOFRTOUWJYKEB-MRXNPFEDSA-N 0 0 340.448 2.582 50 30 EFEARN C=CCC(=O)N1CC[C@@]2(C1)CCCN(CCc1ccccc1)C2=O ZINC000015064674 1311466691 /nfs/dbraw/zinc/46/66/91/1311466691.db2.gz MIASFPRITDIKDU-HXUWFJFHSA-N 0 0 326.440 2.646 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2cc(-c3ccco3)on2)o1 ZINC001506399842 1405750654 /nfs/dbraw/zinc/75/06/54/1405750654.db2.gz QTLQMMPLRTXUHE-UHFFFAOYSA-N 0 0 340.335 2.580 50 30 EFEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCS(=O)(=O)c1ccccc1 ZINC001506407862 1405755110 /nfs/dbraw/zinc/75/51/10/1405755110.db2.gz KJSBBZHUALBEEM-HZPDHXFCSA-N 0 0 333.453 2.972 50 30 EFEARN C=CCC1(CC=C)CCCN1C(=O)c1cn(C[C@H]2CCCO2)nn1 ZINC000012714476 715645076 /nfs/dbraw/zinc/64/50/76/715645076.db2.gz HWHNAIUCUMENJW-OAHLLOKOSA-N 0 0 330.432 2.584 50 30 EFEARN CCOC(=O)[C@@]12CCCC(C(=O)c3ccccc3)=C1NC(=O)CC2 ZINC001481529006 1095139787 /nfs/dbraw/zinc/13/97/87/1095139787.db2.gz XYGQECUVTNPLHN-LJQANCHMSA-N 0 0 327.380 2.767 50 30 EFEARN C=C(C)COc1cccc(C(=O)N(CCOC)Cc2cnn(C)c2)c1 ZINC000055252527 214295252 /nfs/dbraw/zinc/29/52/52/214295252.db2.gz KVMSWWVSDVGOPF-UHFFFAOYSA-N 0 0 343.427 2.664 50 30 EFEARN C=C(C)COc1ccccc1C(=O)N(CCO)Cc1nccs1 ZINC000055385413 214315187 /nfs/dbraw/zinc/31/51/87/214315187.db2.gz WKXMKJQIXSAAOC-UHFFFAOYSA-N 0 0 332.425 2.733 50 30 EFEARN C#CCOC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1 ZINC000004624181 210234208 /nfs/dbraw/zinc/23/42/08/210234208.db2.gz OUPACXBYQUZHPH-CYVLTUHYSA-N 0 0 348.402 2.700 50 30 EFEARN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)N1CCCC1 ZINC000009047262 201767249 /nfs/dbraw/zinc/76/72/49/201767249.db2.gz AEVYTKKOGUOZJH-UHFFFAOYSA-N 0 0 348.406 2.516 50 30 EFEARN O=c1[nH]ncc(NN=Cc2cccc(Cl)c2)c1Br ZINC000036151466 201775159 /nfs/dbraw/zinc/77/51/59/201775159.db2.gz OOUUMBIWAYCGIY-LHHJGKSTSA-N 0 0 327.569 2.632 50 30 EFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCCC)cc1 ZINC000004113532 210123363 /nfs/dbraw/zinc/12/33/63/210123363.db2.gz BGUNCDJDWLHIPF-MRXNPFEDSA-N 0 0 330.384 2.833 50 30 EFEARN CC1(C)Cc2nc(SCC(=O)N3CCCC3)c(C#N)cc2C(=O)C1 ZINC000003296581 210000184 /nfs/dbraw/zinc/00/01/84/210000184.db2.gz PCIKUNDZVKGSOS-UHFFFAOYSA-N 0 0 343.452 2.823 50 30 EFEARN C=CCNC(=O)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000002780162 209911033 /nfs/dbraw/zinc/91/10/33/209911033.db2.gz SMXOBTOLEWWXLR-UHFFFAOYSA-N 0 0 336.273 2.924 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000013285517 290922755 /nfs/dbraw/zinc/92/27/55/290922755.db2.gz OUUGQOLSGBFYRU-GOSISDBHSA-N 0 0 340.423 2.894 50 30 EFEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccccc1Cl ZINC000001388005 282802833 /nfs/dbraw/zinc/80/28/33/282802833.db2.gz ZYBODUNSWCUSSE-UHFFFAOYSA-N 0 0 349.721 2.797 50 30 EFEARN COc1ccc(C=NNc2ccccc2)cc1CN1CCOCC1 ZINC000019809646 202021887 /nfs/dbraw/zinc/02/18/87/202021887.db2.gz ZGGCWRKMBOUTEJ-XSFVSMFZSA-N 0 0 325.412 2.973 50 30 EFEARN C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C[C@H](C)O1 ZINC000019902707 202025736 /nfs/dbraw/zinc/02/57/36/202025736.db2.gz NGUCHHJHPKUYRS-RWMBFGLXSA-N 0 0 347.484 2.792 50 30 EFEARN N#Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 ZINC000004107127 283134681 /nfs/dbraw/zinc/13/46/81/283134681.db2.gz GKTMQFDNIRZVQL-UHFFFAOYSA-N 0 0 348.318 2.632 50 30 EFEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3ccc(O)cc3)C12 ZINC000019959860 202028576 /nfs/dbraw/zinc/02/85/76/202028576.db2.gz IMIKMFTYEGJOOP-KPZWWZAWSA-N 0 0 348.362 2.992 50 30 EFEARN CCCCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020589329 202050252 /nfs/dbraw/zinc/05/02/52/202050252.db2.gz BSEGYXCAMQEVID-UHFFFAOYSA-N 0 0 342.487 2.919 50 30 EFEARN CC(C)c1nc(OCCN2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020676738 202052239 /nfs/dbraw/zinc/05/22/39/202052239.db2.gz NTNMVRNDYOXKIX-UHFFFAOYSA-N 0 0 329.444 2.666 50 30 EFEARN N#Cc1ccc([C@H]2C[C@@H](c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1 ZINC000226761722 283189145 /nfs/dbraw/zinc/18/91/45/283189145.db2.gz FFWHJLWGDLPXOS-CVEARBPZSA-N 0 0 345.358 2.591 50 30 EFEARN C=CCSc1nnc(-c2cccn(Cc3ccccc3)c2=O)n1C ZINC000003063627 202137897 /nfs/dbraw/zinc/13/78/97/202137897.db2.gz 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CC1(C)Cc2c(C#N)c(N)n(-c3ccc(Cl)cc3)c(=O)c2CO1 ZINC000006755144 276150414 /nfs/dbraw/zinc/15/04/14/276150414.db2.gz TZAKATPUJKQXGE-UHFFFAOYSA-N 0 0 329.787 2.796 50 30 EFEARN CCCCCS(=O)(=O)/N=C1/SCC(=O)N1c1ccccc1 ZINC000101219210 276228278 /nfs/dbraw/zinc/22/82/78/276228278.db2.gz LKVGTRQXXSJERD-CCEZHUSRSA-N 0 0 326.443 2.642 50 30 EFEARN C#CCn1c2ccc(Cl)cc2s/c1=N/C(=O)c1ccnn1CC ZINC000101063692 276790929 /nfs/dbraw/zinc/79/09/29/276790929.db2.gz UNEPXLRJCUSAPD-KNTRCKAVSA-N 0 0 344.827 2.947 50 30 EFEARN CC(=O)NC(NCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000019944622 277022757 /nfs/dbraw/zinc/02/27/57/277022757.db2.gz DERIXRBYVODQCL-UHFFFAOYSA-N 0 0 332.219 2.872 50 30 EFEARN COc1cccc([C@H]2C3C(=O)c4ccccc4C3=Nc3ncnn32)c1 ZINC000005451037 277458029 /nfs/dbraw/zinc/45/80/29/277458029.db2.gz WGFUNKALDDOXAE-KRWDZBQOSA-N 0 0 330.347 2.909 50 30 EFEARN C=CCN1c2ccccc2N(C(C)=O)[C@H]2C(C(=O)OCC)=C(C)O[C@H]21 ZINC000001424414 277862154 /nfs/dbraw/zinc/86/21/54/277862154.db2.gz NHLLPDYCNTXYSA-ZWKOTPCHSA-N 0 0 342.395 2.608 50 30 EFEARN N#Cc1c(N)nc2c(c1-c1cccc3c1OC(F)(F)O3)COCC2 ZINC000071714872 294863566 /nfs/dbraw/zinc/86/35/66/294863566.db2.gz WBPSHJBGNUDECM-UHFFFAOYSA-N 0 0 331.278 2.597 50 30 EFEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3ncnn32)cc1OC ZINC000022608045 295217845 /nfs/dbraw/zinc/21/78/45/295217845.db2.gz YWXXGGKFIJNBAA-DYZYQPBXSA-N 0 0 340.383 2.563 50 30 EFEARN COc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)c(OC)c1 ZINC000022608025 295217848 /nfs/dbraw/zinc/21/78/48/295217848.db2.gz PHGUCKHXFCGNES-BMLIUANNSA-N 0 0 340.383 2.563 50 30 EFEARN COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195517 295252867 /nfs/dbraw/zinc/25/28/67/295252867.db2.gz KRUTVRXPKDNSDW-CQSZACIVSA-N 0 0 341.367 2.697 50 30 EFEARN C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCC1=O ZINC000257356877 297942654 /nfs/dbraw/zinc/94/26/54/297942654.db2.gz KVTUNQQLGNXYMG-GYKIMFSQSA-N 0 0 344.451 2.827 50 30 EFEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000013513592 300875535 /nfs/dbraw/zinc/87/55/35/300875535.db2.gz OMFXVFTZEKFJBZ-HJTSIMOOSA-N 0 0 346.467 2.667 50 30 endogenous,investigational EFEARN Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1[C@@H]1CCOC(C)(C)C1 ZINC000071764740 300906110 /nfs/dbraw/zinc/90/61/10/300906110.db2.gz PXSTYDLGTYRTKM-GFCCVEGCSA-N 0 0 325.416 2.917 50 30 EFEARN Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@@H]2c1cc(C#CCO)cs1 ZINC000065396358 303043143 /nfs/dbraw/zinc/04/31/43/303043143.db2.gz ZXEYIBNBJWOBSM-GFCCVEGCSA-N 0 0 343.452 2.597 50 30 EFEARN N#C[C@]12C(=N)O[C@@]3(CCCC[C@H]31)O[C@@H](c1ccccn1)C2(C#N)C#N ZINC000004689582 303173607 /nfs/dbraw/zinc/17/36/07/303173607.db2.gz OTQRLNCCPUJYEO-LBTBCDHLSA-N 0 0 333.351 2.590 50 30 EFEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1 ZINC000040268965 303351172 /nfs/dbraw/zinc/35/11/72/303351172.db2.gz CAGHLTGYRUPYHN-OAHLLOKOSA-N 0 0 342.786 2.657 50 30 EFEARN CC(C)Cc1nnc(NC(=O)[C@H](C)N2Cc3ccccc3C2=O)[nH]1 ZINC000095475248 473211781 /nfs/dbraw/zinc/21/17/81/473211781.db2.gz IPWYSGILDDQJSY-NSHDSACASA-N 0 0 327.388 2.636 50 30 EFEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3CC3CC3)C2)cn1 ZINC000095530480 473222629 /nfs/dbraw/zinc/22/26/29/473222629.db2.gz OEAMOYBQDLSCDA-MRXNPFEDSA-N 0 0 335.411 2.580 50 30 EFEARN CCCCCCCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019826 473257707 /nfs/dbraw/zinc/25/77/07/473257707.db2.gz QVZIJSZGKUYOED-UHFFFAOYSA-N 0 0 349.479 2.996 50 30 EFEARN CCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1Cc1ccccc1 ZINC000082098492 473287411 /nfs/dbraw/zinc/28/74/11/473287411.db2.gz IGCVZHQEHRUDOZ-SFHVURJKSA-N 0 0 347.418 2.755 50 30 EFEARN C=C(C)COc1cccc(NC(=O)N(C)CC2(CO)CCOCC2)c1 ZINC000096149765 473315248 /nfs/dbraw/zinc/31/52/48/473315248.db2.gz GJAZZTTYYZIQTO-UHFFFAOYSA-N 0 0 348.443 2.894 50 30 EFEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 ZINC000000037440 471318528 /nfs/dbraw/zinc/31/85/28/471318528.db2.gz BQHQXVWITSLFQK-UFFVCSGVSA-N 0 0 337.383 2.745 50 30 EFEARN CC(=O)Nc1cccc2c1C(=O)C(Cl)=C(N1CCCCC1)C2=O ZINC000000092364 471321712 /nfs/dbraw/zinc/32/17/12/471321712.db2.gz OJQBMQNNENIBNV-UHFFFAOYSA-N 0 0 332.787 2.960 50 30 EFEARN C[C@H]1CN(c2oc(COc3ccc(F)cc3)nc2C#N)C[C@H](C)O1 ZINC000000108744 471324498 /nfs/dbraw/zinc/32/44/98/471324498.db2.gz NANKRADVXHFNBL-RYUDHWBXSA-N 0 0 331.347 2.878 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1C ZINC000000120662 471326289 /nfs/dbraw/zinc/32/62/89/471326289.db2.gz LDPOLMJBMYOCME-UVTDQMKNSA-N 0 0 343.379 2.562 50 30 EFEARN C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)C(=O)NC1=S ZINC000000242667 471340341 /nfs/dbraw/zinc/34/03/41/471340341.db2.gz KQGOTTZLSNOMMC-UXBLZVDNSA-N 0 0 341.219 2.806 50 30 EFEARN O=S(=O)(N/N=C/c1ccccc1)c1ccc(Br)cc1 ZINC000000369589 471351500 /nfs/dbraw/zinc/35/15/00/471351500.db2.gz YUQOKLGKZXNCDK-XNTDXEJSSA-N 0 0 339.214 2.762 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000000381146 471352788 /nfs/dbraw/zinc/35/27/88/471352788.db2.gz DOZZDPBOVVTKQI-DZGCQCFKSA-N 0 0 335.787 2.803 50 30 EFEARN O=S(=O)(N/N=C/c1ccc(Br)cc1)c1ccccc1 ZINC000000439477 471360125 /nfs/dbraw/zinc/36/01/25/471360125.db2.gz MHHOXIPBUUSOOX-XNTDXEJSSA-N 0 0 339.214 2.762 50 30 EFEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000517654 471367615 /nfs/dbraw/zinc/36/76/15/471367615.db2.gz DGUNMASKZLGBBL-LBPRGKRZSA-N 0 0 329.396 2.951 50 30 biogenic EFEARN COC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000000568457 471371106 /nfs/dbraw/zinc/37/11/06/471371106.db2.gz HQLYXMOPLKUDAQ-UHFFFAOYSA-N 0 0 344.348 2.696 50 30 biogenic,in-vitro EFEARN COC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1Cl ZINC000000565830 471371868 /nfs/dbraw/zinc/37/18/68/471371868.db2.gz BDAYXIRJFKMXHI-REZTVBANSA-N 0 0 337.788 2.554 50 30 EFEARN CCOc1ccccc1C=NN1C(=S)N=NC1c1cccnc1 ZINC000001305069 471385508 /nfs/dbraw/zinc/38/55/08/471385508.db2.gz DBIMIELSLDWJLB-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001388016 471388818 /nfs/dbraw/zinc/38/88/18/471388818.db2.gz BPQPXFWMWOJZOG-UHFFFAOYSA-N 0 0 349.721 2.797 50 30 EFEARN NC(=S)N/N=C/c1cn(Cc2cnc(Cl)s2)c2ccccc12 ZINC000001399321 471390139 /nfs/dbraw/zinc/39/01/39/471390139.db2.gz DZHGUJMNRAGOTE-BLLMUTORSA-N 0 0 349.872 2.967 50 30 EFEARN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1OC ZINC000001443861 471392268 /nfs/dbraw/zinc/39/22/68/471392268.db2.gz VXHLOJKEWUTRLY-AWEZNQCLSA-N 0 0 345.376 2.631 50 30 EFEARN COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1 ZINC000002262228 471404335 /nfs/dbraw/zinc/40/43/35/471404335.db2.gz IPNNYCZSLAJWGS-UHFFFAOYSA-N 0 0 346.437 2.636 50 30 aggregator EFEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1 ZINC000002521954 471410438 /nfs/dbraw/zinc/41/04/38/471410438.db2.gz ZLOUSKRZSKLKPJ-XDHOZWIPSA-N 0 0 327.409 2.724 50 30 EFEARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2CCN(C)CC2)o1 ZINC000002744820 471419168 /nfs/dbraw/zinc/41/91/68/471419168.db2.gz PUZGEXQLJVTNQW-LDADJPATSA-N 0 0 328.372 2.745 50 30 EFEARN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002757204 471419344 /nfs/dbraw/zinc/41/93/44/471419344.db2.gz LAXCXHDWBRALOE-UHFFFAOYSA-N 0 0 345.384 2.783 50 30 EFEARN O=C(Nc1nncs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002737511 471419373 /nfs/dbraw/zinc/41/93/73/471419373.db2.gz PUZDTFLINWTQAF-UHFFFAOYSA-N 0 0 347.162 2.945 50 30 EFEARN C=CCNC(=O)c1ccccc1NC(=O)c1cc(OC)cc(OC)c1 ZINC000002842251 471423377 /nfs/dbraw/zinc/42/33/77/471423377.db2.gz YREBQTGBHJEPTM-UHFFFAOYSA-N 0 0 340.379 2.872 50 30 EFEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002838039 471423441 /nfs/dbraw/zinc/42/34/41/471423441.db2.gz VRASXJXPECWOOT-UHFFFAOYSA-N 0 0 325.324 2.763 50 30 EFEARN C=CCNC(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000002842186 471424182 /nfs/dbraw/zinc/42/41/82/471424182.db2.gz VREIORIBYCGGSA-UHFFFAOYSA-N 0 0 333.638 2.893 50 30 EFEARN CN(CCC#N)C(=O)COc1ccc(Br)cc1Cl ZINC000002860657 471425413 /nfs/dbraw/zinc/42/54/13/471425413.db2.gz LBCKDMSITWANSS-UHFFFAOYSA-N 0 0 331.597 2.853 50 30 EFEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2ccccc21 ZINC000002871576 471426638 /nfs/dbraw/zinc/42/66/38/471426638.db2.gz JFGXAMLMALAIMO-QGZVFWFLSA-N 0 0 345.807 2.842 50 30 EFEARN CON=CNc1nc2nccc([C@H](C)Oc3cc(C)cc(C)c3)n2n1 ZINC000003134411 471432749 /nfs/dbraw/zinc/43/27/49/471432749.db2.gz JKGXYNBVLAWDIP-ZDUSSCGKSA-N 0 0 340.387 2.883 50 30 EFEARN CC(=O)c1cc(C#N)c(SCC(=O)NCc2ccccc2)nc1C ZINC000003169431 471435053 /nfs/dbraw/zinc/43/50/53/471435053.db2.gz FICHXLBKQHBXGU-UHFFFAOYSA-N 0 0 339.420 2.873 50 30 EFEARN N#Cc1c2c(sc1NC(=O)[C@@H]1COc3ccccc3O1)CCC2 ZINC000003269141 471439731 /nfs/dbraw/zinc/43/97/31/471439731.db2.gz RCCMUTOYWJGTIQ-AWEZNQCLSA-N 0 0 326.377 2.887 50 30 EFEARN N#Cc1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1 ZINC000003509380 471450162 /nfs/dbraw/zinc/45/01/62/471450162.db2.gz PLQKSXVVUXBIHQ-UHFFFAOYSA-N 0 0 342.782 2.727 50 30 EFEARN CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000003526546 471451356 /nfs/dbraw/zinc/45/13/56/471451356.db2.gz UWHPKEFYWVNAPO-NBVRZTHBSA-N 0 0 331.441 2.845 50 30 EFEARN CCOC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000004051018 471458405 /nfs/dbraw/zinc/45/84/05/471458405.db2.gz ZCMSHFUPDHQEHF-UHFFFAOYSA-N 0 0 347.798 2.791 50 30 EFEARN CN1CCN(c2ccc(C=[NH+][N-]c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000004046445 471458578 /nfs/dbraw/zinc/45/85/78/471458578.db2.gz GDSQRWYCHIOQTJ-XMHGGMMESA-N 0 0 339.399 2.793 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccccc1OCC ZINC000004084000 471458902 /nfs/dbraw/zinc/45/89/02/471458902.db2.gz OGIFJOLIUXVETI-HNNXBMFYSA-N 0 0 332.425 2.607 50 30 EFEARN N=C(NOC(=O)c1ccsc1)c1ccc(Br)cc1 ZINC000004357688 471463893 /nfs/dbraw/zinc/46/38/93/471463893.db2.gz LFDZXLJJHRCERZ-UHFFFAOYSA-N 0 0 325.187 2.988 50 30 EFEARN NC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 ZINC000004366036 471464143 /nfs/dbraw/zinc/46/41/43/471464143.db2.gz AIELOGHXVAZIHQ-GIJQJNRQSA-N 0 0 333.800 2.726 50 30 EFEARN CSc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000004384528 471464357 /nfs/dbraw/zinc/46/43/57/471464357.db2.gz VARATVWJCPASQJ-UHFFFAOYSA-N 0 0 327.409 2.697 50 30 EFEARN C=CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004366431 471464611 /nfs/dbraw/zinc/46/46/11/471464611.db2.gz ZJOVIXVZJBQQNM-QGOAFFKASA-N 0 0 330.409 2.872 50 30 EFEARN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cccc(Cl)c1)C31CC1 ZINC000004474993 471465715 /nfs/dbraw/zinc/46/57/15/471465715.db2.gz GEPKDOJMRDNGAR-BHPARCMQSA-N 0 0 326.783 2.871 50 30 EFEARN COC(=O)c1sc(NC(=O)c2cccc(OC)c2)c(C#N)c1C ZINC000004537758 471468126 /nfs/dbraw/zinc/46/81/26/471468126.db2.gz RQDVXQMXOAGWBT-UHFFFAOYSA-N 0 0 330.365 2.976 50 30 EFEARN N#Cc1cc(NCCc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N ZINC000004625630 471470851 /nfs/dbraw/zinc/47/08/51/471470851.db2.gz AQKPAXDQXMHBLG-UHFFFAOYSA-N 0 0 332.323 2.869 50 30 EFEARN C=CCN1c2ccccc2N(C(C)=O)[C@@H]2C(C(=O)OCC)=C(C)O[C@@H]21 ZINC000004624352 471471159 /nfs/dbraw/zinc/47/11/59/471471159.db2.gz NHLLPDYCNTXYSA-MSOLQXFVSA-N 0 0 342.395 2.608 50 30 EFEARN Cc1cc(Br)cc2c1NC(=O)C2=NNc1ccccn1 ZINC000004713013 471471937 /nfs/dbraw/zinc/47/19/37/471471937.db2.gz QRPNGJPKTARXRF-UHFFFAOYSA-N 0 0 331.173 2.921 50 30 EFEARN O=C1c2ccccc2C(=O)C(Nc2cccc(Cl)c2)=C1NCCO ZINC000004702250 471472304 /nfs/dbraw/zinc/47/23/04/471472304.db2.gz IGDJVUFOIVEFFF-UHFFFAOYSA-N 0 0 342.782 2.625 50 30 EFEARN O=C(/C=C1/S/C(=N/C2CC2)N(C2CC2)C1=O)Nc1ccc(F)cc1 ZINC000004704085 471472329 /nfs/dbraw/zinc/47/23/29/471472329.db2.gz YZONWKAWWKLOCE-NOBJWMCXSA-N 0 0 345.399 2.904 50 30 EFEARN COC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCN(C)C2 ZINC000004739510 471473873 /nfs/dbraw/zinc/47/38/73/471473873.db2.gz KDNZGBKVCXETHB-GIJQJNRQSA-N 0 0 330.409 2.979 50 30 EFEARN Cc1cc(NC(=O)CSc2ncc(C#N)c(N)n2)ccc1Cl ZINC000004935432 471478616 /nfs/dbraw/zinc/47/86/16/471478616.db2.gz DFLNPPYRZXELKM-UHFFFAOYSA-N 0 0 333.804 2.623 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)CC(=O)N2 ZINC000004944391 471480255 /nfs/dbraw/zinc/48/02/55/471480255.db2.gz HBPXFAHAMVHAAC-GFCCVEGCSA-N 0 0 343.408 2.531 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)CC(=O)N2 ZINC000004944201 471480445 /nfs/dbraw/zinc/48/04/45/471480445.db2.gz CMGQNKLOTSNIKO-NSHDSACASA-N 0 0 331.372 2.661 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)CC(=O)N2 ZINC000004944200 471480529 /nfs/dbraw/zinc/48/05/29/471480529.db2.gz CMGQNKLOTSNIKO-LLVKDONJSA-N 0 0 331.372 2.661 50 30 EFEARN N#Cc1c(SCc2ccccc2F)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987663 471481288 /nfs/dbraw/zinc/48/12/88/471481288.db2.gz NBQKOJUSEBTVAZ-UHFFFAOYSA-N 0 0 333.369 2.993 50 30 EFEARN CCn1c2ccccc2c2nnc(N=NCc3cc(O)ccc3O)nc21 ZINC000004991265 471481376 /nfs/dbraw/zinc/48/13/76/471481376.db2.gz LEPDXFXALNTWOT-VXLYETTFSA-N 0 0 348.366 2.857 50 30 EFEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC ZINC000005027722 471484756 /nfs/dbraw/zinc/48/47/56/471484756.db2.gz KSCWSBDQBJXPGY-QGZVFWFLSA-N 0 0 330.384 2.867 50 30 EFEARN COc1ccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)cc1 ZINC000005182843 471489546 /nfs/dbraw/zinc/48/95/46/471489546.db2.gz SAPQVSSGMMBGNB-UHFFFAOYSA-N 0 0 334.379 2.597 50 30 EFEARN CN1C(=O)/C(=C\c2nc(C#N)c(N3CCCCCC3)o2)SC1=S ZINC000005215419 471492248 /nfs/dbraw/zinc/49/22/48/471492248.db2.gz ZNCPCSGPOSBQSK-DHZHZOJOSA-N 0 0 348.453 2.758 50 30 EFEARN C=CCn1c2sc3c(c2c(=O)n(C(C)C)c1=O)CC(C)(C)OC3 ZINC000005274481 471497376 /nfs/dbraw/zinc/49/73/76/471497376.db2.gz ZLGPWAMPQYLBFD-UHFFFAOYSA-N 0 0 334.441 2.843 50 30 EFEARN C#CCOc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl ZINC000005282260 471497388 /nfs/dbraw/zinc/49/73/88/471497388.db2.gz PKBCEVIMOHYIGC-UHFFFAOYSA-N 0 0 330.192 2.612 50 30 EFEARN C=CCNC(=S)N=NCc1ccc(OC)c(Br)c1 ZINC000005453738 471506315 /nfs/dbraw/zinc/50/63/15/471506315.db2.gz OEOOCQAPHHDGNI-NVNXTCNLSA-N 0 0 328.235 2.853 50 30 EFEARN Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccco1 ZINC000005864631 471524381 /nfs/dbraw/zinc/52/43/81/471524381.db2.gz OFWFBRMAXNMFIQ-UHFFFAOYSA-N 0 0 339.380 2.678 50 30 EFEARN COc1cccc(C=NN2C(=S)N=NC2c2ccccn2)c1OC ZINC000005911456 471525539 /nfs/dbraw/zinc/52/55/39/471525539.db2.gz CNCDBWCIQHDLAR-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN CCOc1ccc(C2N=NC(=S)N2N=Cc2cccnc2)cc1 ZINC000005906663 471526038 /nfs/dbraw/zinc/52/60/38/471526038.db2.gz BHNVIQSXGPXUPI-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN CCSC(=N)N/N=C/c1cc(Br)c(O)c(OC)c1 ZINC000005960435 471527019 /nfs/dbraw/zinc/52/70/19/471527019.db2.gz JFRRVSNHPDRKIC-MKMNVTDBSA-N 0 0 332.223 2.775 50 30 EFEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000006661175 471557314 /nfs/dbraw/zinc/55/73/14/471557314.db2.gz JFQAQKOICFMDIJ-UHFFFAOYSA-N 0 0 348.362 2.769 50 30 EFEARN CC1(C)Cc2c(C#N)c(NC(=O)NC[C@@H]3CCCO3)sc2CO1 ZINC000006662870 471559012 /nfs/dbraw/zinc/55/90/12/471559012.db2.gz SQBGKEGBQBEYLT-JTQLQIEISA-N 0 0 335.429 2.772 50 30 EFEARN COc1nc(/C(=C/c2cccc([N+](=O)[O-])c2)C(C)=O)nc(OC)c1C ZINC000006996152 471582692 /nfs/dbraw/zinc/58/26/92/471582692.db2.gz SZANPVXRMUOCOD-NTEUORMPSA-N 0 0 343.339 2.840 50 30 EFEARN CCN1CCN(c2oc(/C=C/c3cccc(OC)c3)nc2C#N)CC1 ZINC000008226937 471672330 /nfs/dbraw/zinc/67/23/30/471672330.db2.gz NJGBQVMHUCRDRF-BQYQJAHWSA-N 0 0 338.411 2.867 50 30 EFEARN BrC(=CN=Nc1ccc2nncn2n1)Cc1ccccc1 ZINC000008617082 471696531 /nfs/dbraw/zinc/69/65/31/471696531.db2.gz JTLAOTXPOJNRJW-OOBCCFMBSA-N 0 0 343.188 2.958 50 30 EFEARN COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1 ZINC000008691197 471698449 /nfs/dbraw/zinc/69/84/49/471698449.db2.gz JXEKPIMBKKZNHI-UHFFFAOYSA-N 0 0 328.441 2.830 50 30 EFEARN Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)c2ccccc2)c1C#N ZINC000009135129 471711014 /nfs/dbraw/zinc/71/10/14/471711014.db2.gz FHRQCCDLRLOOLI-UHFFFAOYSA-N 0 0 332.367 2.712 50 30 EFEARN O=[N+]([O-])c1cccc(-c2csc(N=NCc3ccccn3)n2)c1 ZINC000009348704 471715459 /nfs/dbraw/zinc/71/54/59/471715459.db2.gz QQIIECCQLAXVNP-RQZCQDPDSA-N 0 0 325.353 2.981 50 30 EFEARN Cn1cc(/C=C2/Oc3cc(OCC(N)=O)ccc3C2=O)c2ccccc21 ZINC000009422910 471716705 /nfs/dbraw/zinc/71/67/05/471716705.db2.gz CXKZLCBCLASRJN-QGMBQPNBSA-N 0 0 348.358 2.659 50 30 EFEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)C(C)C ZINC000012381832 471773905 /nfs/dbraw/zinc/77/39/05/471773905.db2.gz OEORTFLRCRQJIG-UHFFFAOYSA-N 0 0 345.399 2.924 50 30 EFEARN C=CCNC(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000012587035 471784432 /nfs/dbraw/zinc/78/44/32/471784432.db2.gz MJGXMSATKCHNOP-LJQANCHMSA-N 0 0 345.418 2.536 50 30 EFEARN C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@H](C)O1 ZINC000012624903 471787430 /nfs/dbraw/zinc/78/74/30/471787430.db2.gz OWACVIQXMJMVLT-TXEJJXNPSA-N 0 0 333.457 2.546 50 30 EFEARN N#CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 ZINC000013116074 471816756 /nfs/dbraw/zinc/81/67/56/471816756.db2.gz YUWFIDIIQWBREK-UHFFFAOYSA-N 0 0 328.441 2.674 50 30 EFEARN CC/N=C1/SC(CC(=O)N[C@@H](C)c2ccccc2)C(=O)N1CC ZINC000013151275 471819382 /nfs/dbraw/zinc/81/93/82/471819382.db2.gz AMSMDYHRNCZFJL-LDCPQAAESA-N 0 0 333.457 2.594 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000013286632 471824966 /nfs/dbraw/zinc/82/49/66/471824966.db2.gz YAWYILARLSRBPE-SFHVURJKSA-N 0 0 341.407 2.844 50 30 EFEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccccc1 ZINC000013425360 471829585 /nfs/dbraw/zinc/82/95/85/471829585.db2.gz QVRZSFPZCRZFBQ-LZNAANCOSA-N 0 0 325.393 2.556 50 30 EFEARN COc1ccccc1CC(=N)NOC(=O)COc1cccc(C)c1C ZINC000013521612 471832165 /nfs/dbraw/zinc/83/21/65/471832165.db2.gz YLDYBISSIVATFO-UHFFFAOYSA-N 0 0 342.395 2.749 50 30 EFEARN Cc1csc(C2=C(N)N(CCc3ccc(Cl)cc3)CC2=O)n1 ZINC000013692459 471839064 /nfs/dbraw/zinc/83/90/64/471839064.db2.gz VVLXZJITWOPKCI-UHFFFAOYSA-N 0 0 333.844 2.860 50 30 EFEARN CC1CCN(c2nc(N3CCCC3)c3c(c2C#N)CCN(C)C3)CC1 ZINC000013816859 471843617 /nfs/dbraw/zinc/84/36/17/471843617.db2.gz YKVPHNMWTDYTHJ-UHFFFAOYSA-N 0 0 339.487 2.778 50 30 EFEARN N#C[C@H](C(=O)c1cccc(F)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016399094 471935898 /nfs/dbraw/zinc/93/58/98/471935898.db2.gz JJVUAZVCXGUZQN-CQSZACIVSA-N 0 0 341.733 2.945 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(F)cc2)cc1 ZINC000016976576 471953365 /nfs/dbraw/zinc/95/33/65/471953365.db2.gz ZOCJGFSHYFFSTH-HNNXBMFYSA-N 0 0 327.311 2.700 50 30 EFEARN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)cc2)cc1 ZINC000017071165 471955432 /nfs/dbraw/zinc/95/54/32/471955432.db2.gz UPYPGPSPTUMMNG-OQLLNIDSSA-N 0 0 339.760 2.561 50 30 EFEARN O=S(=O)(N/N=C\c1cnc2ccccc2n1)c1ccc(Cl)cc1 ZINC000017072189 471956429 /nfs/dbraw/zinc/95/64/29/471956429.db2.gz GCVDJZDOGZFDOI-ZDLGFXPLSA-N 0 0 346.799 2.596 50 30 EFEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCC1=O ZINC000017377713 471961494 /nfs/dbraw/zinc/96/14/94/471961494.db2.gz KVTUNQQLGNXYMG-MKIDGPAKSA-N 0 0 344.451 2.827 50 30 EFEARN N#Cc1nc(COc2ccc(F)cc2)oc1NCCCn1ccnc1 ZINC000017440271 471963075 /nfs/dbraw/zinc/96/30/75/471963075.db2.gz LZHVIPISAHVSNV-UHFFFAOYSA-N 0 0 341.346 2.963 50 30 EFEARN COc1ccc(N2C(O)=CC(=C3C(=O)CC(C)(C)CC3=O)C2O)cc1 ZINC000017877329 471966123 /nfs/dbraw/zinc/96/61/23/471966123.db2.gz MWOLHNMLWYIKEM-ZDUSSCGKSA-N 0 0 343.379 2.776 50 30 EFEARN O=C1N=C(NN=Cc2ccc(O)cc2)S[C@@H]1Cc1ccccc1 ZINC000018209208 471972574 /nfs/dbraw/zinc/97/25/74/471972574.db2.gz GXYQWBLGRMTMRF-CLXYIWAZSA-N 0 0 325.393 2.556 50 30 EFEARN CCc1nnc(NC(=O)[C@@H](C)N2CCN(c3ccccc3)CC2)s1 ZINC000020018936 471987158 /nfs/dbraw/zinc/98/71/58/471987158.db2.gz UHOQMMXPLWSFBV-CYBMUJFWSA-N 0 0 345.472 2.899 50 30 EFEARN COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccco1)[N@H+](C)CC3)OCO2 ZINC000033900877 471988035 /nfs/dbraw/zinc/98/80/35/471988035.db2.gz GKUBHQFQPYRCII-QXGSTRBFSA-N 0 0 344.367 2.815 50 30 biogenic EFEARN COc1c2c(cc3c1[C@H](C#CC1(O)CCCCC1)N(C)CC3)OCO2 ZINC000020412175 471989902 /nfs/dbraw/zinc/98/99/02/471989902.db2.gz QKNPQYQRDNBGRV-HNNXBMFYSA-N 0 0 343.423 2.652 50 30 biogenic EFEARN CCCCCCCCn1c(N[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000053306932 471992662 /nfs/dbraw/zinc/99/26/62/471992662.db2.gz OVWFPGLFCAQGJO-CYBMUJFWSA-N 0 0 349.479 2.994 50 30 EFEARN CC(C)c1nc(Cn2ccc3nc(O)c(C#N)cc3c2=O)cs1 ZINC000067588389 472054899 /nfs/dbraw/zinc/05/48/99/472054899.db2.gz WGIWEEDBZQVPJR-UHFFFAOYSA-N 0 0 326.381 2.602 50 30 EFEARN N#Cc1cccnc1N1CCC[C@@](CO)(Cc2ccc(F)cc2)C1 ZINC000067675710 472069427 /nfs/dbraw/zinc/06/94/27/472069427.db2.gz KAAILPHQDRSFQY-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN N#Cc1cccc(N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)n1 ZINC000067804776 472091921 /nfs/dbraw/zinc/09/19/21/472091921.db2.gz JGOUDEDHNRZZME-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN N#Cc1cccnc1N1CCC(CO)(Cc2cccc(F)c2)CC1 ZINC000067847707 472097820 /nfs/dbraw/zinc/09/78/20/472097820.db2.gz NBPZQEDLKWEYBB-UHFFFAOYSA-N 0 0 325.387 2.914 50 30 EFEARN COc1cccc(C[C@@]2(CO)CCCN(c3cc(C#N)ccn3)C2)c1 ZINC000067947498 472113267 /nfs/dbraw/zinc/11/32/67/472113267.db2.gz NNYHEHIAOWYVPS-FQEVSTJZSA-N 0 0 337.423 2.783 50 30 EFEARN CCc1nc(C#N)c(NC[C@H](c2ccc(C)cc2)N2CCOCC2)o1 ZINC000027750058 472194382 /nfs/dbraw/zinc/19/43/82/472194382.db2.gz VHMGHNJMMFYSLE-QGZVFWFLSA-N 0 0 340.427 2.903 50 30 EFEARN CCOC(=O)[C@]1(C)[C@H](C)CCC[C@@]1(O)C#CCO[C@H]1CCCCO1 ZINC000043762346 472261025 /nfs/dbraw/zinc/26/10/25/472261025.db2.gz CVILZSNPLPWYFS-KCITZHQASA-N 0 0 338.444 2.654 50 30 EFEARN NC(=S)N/N=C\c1cccn1-c1ccc(OC(F)(F)F)cc1 ZINC000029763870 472294569 /nfs/dbraw/zinc/29/45/69/472294569.db2.gz YCLZDTLGRFLMJO-LSCVHKIXSA-N 0 0 328.319 2.543 50 30 EFEARN Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@H](c1ccc(C#N)cc1)CC(=O)N2 ZINC000031819071 472398004 /nfs/dbraw/zinc/39/80/04/472398004.db2.gz BYDRLRWKIRGAQR-ZDUSSCGKSA-N 0 0 346.350 2.672 50 30 EFEARN CN(C)/C=C1/C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O ZINC000057352141 472418538 /nfs/dbraw/zinc/41/85/38/472418538.db2.gz FGZBCFJIMDSXPD-LGMDPLHJSA-N 0 0 342.420 2.622 50 30 EFEARN COc1cc(C[C@@H](C#N)C(=O)Nc2ccccc2OC)ccc1O ZINC000057523308 472449157 /nfs/dbraw/zinc/44/91/57/472449157.db2.gz OIZIMHBQRBRYMJ-ZDUSSCGKSA-N 0 0 326.352 2.730 50 30 EFEARN CN1CCN(C(=O)c2ccnc(-c3ccc(C(C)(C)C#N)cc3)c2)CC1 ZINC000097578586 472501670 /nfs/dbraw/zinc/50/16/70/472501670.db2.gz CJAPCPWVOQEXBJ-UHFFFAOYSA-N 0 0 348.450 2.937 50 30 EFEARN CC(=O)[C@H](OC1=CC(=O)C[C@@H](c2ccccc2)C1)C(=O)OC(C)C ZINC000100161785 472525984 /nfs/dbraw/zinc/52/59/84/472525984.db2.gz QEAFHWWVECLYFF-QAPCUYQASA-N 0 0 330.380 2.943 50 30 EFEARN CCOC(=O)C(=CNC1CC1)C(=O)c1cc(F)c(F)c(F)c1F ZINC000100205528 472526396 /nfs/dbraw/zinc/52/63/96/472526396.db2.gz JMEHSOLNHBTJLF-TWGQIWQCSA-N 0 0 331.265 2.625 50 30 EFEARN Cc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl ZINC000100257109 472526562 /nfs/dbraw/zinc/52/65/62/472526562.db2.gz XKSGQTDNRFYCDY-NSHDSACASA-N 0 0 332.787 2.730 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)Nc1ccccc1F ZINC000100418437 472527076 /nfs/dbraw/zinc/52/70/76/472527076.db2.gz XBGNSOUZLHUNKM-JTQLQIEISA-N 0 0 330.359 2.544 50 30 EFEARN CCOc1ccc(/N=C/c2ccc(OCC(N)=O)c(OC)c2)cc1 ZINC000100384106 472527266 /nfs/dbraw/zinc/52/72/66/472527266.db2.gz GMEICBXNXCYZHF-RGVLZGJSSA-N 0 0 328.368 2.709 50 30 EFEARN C=CCn1c2ccc(OCC)cc2s/c1=N\C(=O)C1=COCCO1 ZINC000100875060 472529347 /nfs/dbraw/zinc/52/93/47/472529347.db2.gz UOAHSIFLRZKPCV-ZCXUNETKSA-N 0 0 346.408 2.603 50 30 EFEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102797653 472593312 /nfs/dbraw/zinc/59/33/12/472593312.db2.gz OZZPHRIXOVQYND-RPHSKFLZSA-N 0 0 344.194 2.924 50 30 EFEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2C ZINC000072119392 472631212 /nfs/dbraw/zinc/63/12/12/472631212.db2.gz VGYIYUGUNORJRV-CYBMUJFWSA-N 0 0 327.384 2.776 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)COc1cccc(C)c1 ZINC000090610374 472641726 /nfs/dbraw/zinc/64/17/26/472641726.db2.gz OWNMMLHKHCHADU-UHFFFAOYSA-N 0 0 339.391 2.581 50 30 EFEARN C[C@@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1ccccc1C#N ZINC000061984070 472727643 /nfs/dbraw/zinc/72/76/43/472727643.db2.gz KRMRHHNGCSRDBJ-ZDUSSCGKSA-N 0 0 348.362 2.650 50 30 EFEARN N#Cc1cccc(N2CCC[C@H](c3nccn3Cc3ccncc3)C2)n1 ZINC000091985611 472836531 /nfs/dbraw/zinc/83/65/31/472836531.db2.gz UUJVUDFGWUXDDO-KRWDZBQOSA-N 0 0 344.422 2.977 50 30 EFEARN N#Cc1cccc(N2CCC(c3nccn3Cc3cccnc3)CC2)n1 ZINC000092022795 472845343 /nfs/dbraw/zinc/84/53/43/472845343.db2.gz WPARZSZNUSFJMM-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN CC1(C)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@]1(C)O ZINC000092076922 472854651 /nfs/dbraw/zinc/85/46/51/472854651.db2.gz QCVMXIIWCJJGSR-FQEVSTJZSA-N 0 0 327.424 2.813 50 30 EFEARN CC1(C)CN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@@]1(C)O ZINC000092076920 472855489 /nfs/dbraw/zinc/85/54/89/472855489.db2.gz QCVMXIIWCJJGSR-HXUWFJFHSA-N 0 0 327.424 2.813 50 30 EFEARN Cc1cc(C)n([C@@H](C)CNC(=O)c2cccc(C#CC(C)(C)O)c2)n1 ZINC000065370527 472928265 /nfs/dbraw/zinc/92/82/65/472928265.db2.gz YCSSYWSMTFOIJR-INIZCTEOSA-N 0 0 339.439 2.613 50 30 EFEARN CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3CC2CC2)cc1 ZINC000065385211 472931249 /nfs/dbraw/zinc/93/12/49/472931249.db2.gz UFVUFCURFFDVGE-KRWDZBQOSA-N 0 0 349.434 2.890 50 30 EFEARN COc1cc(F)c(CN2CCN(c3cccc(C#N)n3)CC2)c(F)c1 ZINC000065397147 472934262 /nfs/dbraw/zinc/93/42/62/472934262.db2.gz RXWUMEJQICYUKY-UHFFFAOYSA-N 0 0 344.365 2.562 50 30 EFEARN CN(C[C@H]1Cc2ccccc2O1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000065422571 472938458 /nfs/dbraw/zinc/93/84/58/472938458.db2.gz JORVIINBCCFUBW-LJQANCHMSA-N 0 0 349.430 2.885 50 30 EFEARN CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1 ZINC000051951670 473073191 /nfs/dbraw/zinc/07/31/91/473073191.db2.gz GOVYBPLHWIEHEJ-UHFFFAOYSA-N 0 0 335.407 2.797 50 30 in-vitro EFEARN N#C[C@@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000095351594 473189306 /nfs/dbraw/zinc/18/93/06/473189306.db2.gz FJUSMEHWDPJRAK-HXUWFJFHSA-N 0 0 333.435 2.681 50 30 EFEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc3ccccc3o2)C1 ZINC000225482172 474217161 /nfs/dbraw/zinc/21/71/61/474217161.db2.gz RDJNVBLCKLYYMT-CQSZACIVSA-N 0 0 348.362 2.778 50 30 EFEARN N#Cc1ccc(CCC(=O)NC[C@H]2CCCN2c2ccccn2)cc1 ZINC000225630136 474230756 /nfs/dbraw/zinc/23/07/56/474230756.db2.gz WHZIGDWRRZTWJR-GOSISDBHSA-N 0 0 334.423 2.671 50 30 EFEARN COc1c(C)cccc1CN=Nc1ncc(F)c(N2CCCC2)n1 ZINC000226095106 474240272 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C[C@]12CC[C@@H]3[C@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000254793299 474774421 /nfs/dbraw/zinc/77/44/21/474774421.db2.gz NCYJPPVFCXZXCE-ZLWKQIJCSA-N 0 0 346.467 2.667 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@H](O)CO ZINC000257346286 474965819 /nfs/dbraw/zinc/96/58/19/474965819.db2.gz XNFSGLNHLVHCFT-MEBXZZOTSA-N 0 0 348.483 2.603 50 30 EFEARN C=CC[C@@H]1N(C(=O)NC[C@@H]2CCCS(=O)(=O)C2)CCCC1(C)C ZINC000329714210 475117134 /nfs/dbraw/zinc/11/71/34/475117134.db2.gz SPYWGMAXBBVCEV-GJZGRUSLSA-N 0 0 342.505 2.792 50 30 EFEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC(c3ccncn3)CC2)c1 ZINC000299787834 476153810 /nfs/dbraw/zinc/15/38/10/476153810.db2.gz RMFLKZACMMEABI-UHFFFAOYSA-N 0 0 349.434 2.619 50 30 EFEARN CC(C)(C)c1nc(C#N)c(N2CCc3c(C#N)c(N)sc3C2)o1 ZINC000585152362 479301874 /nfs/dbraw/zinc/30/18/74/479301874.db2.gz UFFPAACCVJUEPE-UHFFFAOYSA-N 0 0 327.413 2.922 50 30 EFEARN N#Cc1ccc(CCC(=O)NCc2nccnc2-c2cccnc2)cc1 ZINC000575621093 479458450 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COc1ccc(C(=N)NOC(=O)c2ccc(C)c(C)c2)cc1OC ZINC000018173010 523371892 /nfs/dbraw/zinc/37/18/92/523371892.db2.gz YSXKCIKBXMYJIF-UHFFFAOYSA-N 0 0 328.368 2.798 50 30 EFEARN COc1ccc(Cl)cc1C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004723525 524199712 /nfs/dbraw/zinc/19/97/12/524199712.db2.gz VHFXMKVMQDZHLX-UHFFFAOYSA-N 0 0 349.730 2.734 50 30 EFEARN Cc1cc(C(F)(F)F)nn1CC(=N)NOC(=O)c1ccc(C)cc1 ZINC000036612119 524207010 /nfs/dbraw/zinc/20/70/10/524207010.db2.gz UFPGYONANBPZBU-UHFFFAOYSA-N 0 0 340.305 2.648 50 30 EFEARN COc1cccc(OCCOc2ccccc2/C=N/n2cnnc2)c1 ZINC000002968662 526234905 /nfs/dbraw/zinc/23/49/05/526234905.db2.gz ZJRWLDDXXJTTNN-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN Cc1noc(C)c1C(=O)ONC(=N)c1ccc(C(F)(F)F)cc1 ZINC000004390470 526474719 /nfs/dbraw/zinc/47/47/19/526474719.db2.gz CCPKNIUBFWXBSL-UHFFFAOYSA-N 0 0 327.262 2.788 50 30 EFEARN N=C(NOC(=O)CCCOc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000018161883 526802898 /nfs/dbraw/zinc/80/28/98/526802898.db2.gz GPMUKEIZCUXRDG-UHFFFAOYSA-N 0 0 343.339 2.618 50 30 EFEARN N=C(NOC(=O)CCCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018161712 526806338 /nfs/dbraw/zinc/80/63/38/526806338.db2.gz BKBFETIXABNDLS-UHFFFAOYSA-N 0 0 327.340 2.781 50 30 EFEARN N=C(NOC(=O)CCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018251049 526806705 /nfs/dbraw/zinc/80/67/05/526806705.db2.gz UPQGHVSTBVSHIA-UHFFFAOYSA-N 0 0 343.339 2.618 50 30 EFEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1 ZINC000000273452 527631199 /nfs/dbraw/zinc/63/11/99/527631199.db2.gz AVSCAEFNXOINRC-TZZQJPOUSA-N 0 0 349.386 2.657 50 30 EFEARN CCCCC(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 ZINC000020591598 534934023 /nfs/dbraw/zinc/93/40/23/534934023.db2.gz ALIKIBLZBFASQM-UHFFFAOYSA-N 0 0 340.471 2.979 50 30 EFEARN Cc1noc(C)c1CN1CCN(c2cc(C#N)cc(Cl)n2)CC1 ZINC000685945077 550197646 /nfs/dbraw/zinc/19/76/46/550197646.db2.gz SCYZDGUPKWZRNQ-UHFFFAOYSA-N 0 0 331.807 2.534 50 30 EFEARN c1ccc([Si](c2ccccc2)(c2ccccc2)[C@H]2C[C@]23CO3)cc1 ZINC000169833390 564076397 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Cc1cc([C@H]2CCCN2C(=O)c2ccc(C#CC(C)(C)O)o2)no1 ZINC001506408624 1405755092 /nfs/dbraw/zinc/75/50/92/1405755092.db2.gz NYMLCAFMCLSXED-OAHLLOKOSA-N 0 0 328.368 2.676 50 30 EFEARN CC1=CC2(CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)OCC1 ZINC001704305389 1417902324 /nfs/dbraw/zinc/90/23/24/1417902324.db2.gz VITWKYCRTTWINL-UHFFFAOYSA-N 0 0 343.423 2.743 50 30 EFEARN O=C1ON=C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=C1CCCN1 ZINC000100355099 713382793 /nfs/dbraw/zinc/38/27/93/713382793.db2.gz ZBIHIMDBNIVKLL-LUAWRHEFSA-N 0 0 342.138 2.800 50 30 EFEARN CC(C)(C)c1cc(Br)cc(/C=N/NC(N)=S)c1O ZINC000022017745 713559641 /nfs/dbraw/zinc/55/96/41/713559641.db2.gz OQRFWKIYLQFNER-GIDUJCDVSA-N 0 0 330.251 2.619 50 30 EFEARN COc1ccccc1-c1nc(NC(=O)CCc2ccc(C#N)cc2)n[nH]1 ZINC000052778861 214144717 /nfs/dbraw/zinc/14/47/17/214144717.db2.gz XNOHVJDTKJAPCK-UHFFFAOYSA-N 0 0 347.378 2.923 50 30 EFEARN C=C(C)COc1ccccc1C(=O)N(CCOC)Cc1cnn(C)c1 ZINC000055120457 214276580 /nfs/dbraw/zinc/27/65/80/214276580.db2.gz 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COc1ccc(-c2nn(C)c(N)c2N=Nc2ccccc2OC)cc1 ZINC000003767640 210075774 /nfs/dbraw/zinc/07/57/74/210075774.db2.gz FUSLKYFFYGISJO-XWEQLETESA-N 0 0 337.383 2.799 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2F)cc1 ZINC000102588310 219212329 /nfs/dbraw/zinc/21/23/29/219212329.db2.gz PATRCSRJOQQTEV-IDTYTIONSA-N 0 0 327.311 2.544 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 ZINC000102932214 219242114 /nfs/dbraw/zinc/24/21/14/219242114.db2.gz VWNZMHFBGBVUGO-DPEHCCBOSA-N 0 0 327.311 2.544 50 30 EFEARN CCCNc1sc(C(=O)c2ccc3c(c2)OCO3)c(N)c1C#N ZINC000067601963 215165718 /nfs/dbraw/zinc/16/57/18/215165718.db2.gz DFCZHTMQTJPFTA-UHFFFAOYSA-N 0 0 329.381 2.984 50 30 EFEARN N#Cc1cc2c(ccn(CCc3cccc4ccccc43)c2=O)[nH]c1=O ZINC000067676245 215182173 /nfs/dbraw/zinc/18/21/73/215182173.db2.gz WIVWOMYKYGDICS-UHFFFAOYSA-N 0 0 341.370 2.957 50 30 EFEARN N#Cc1ccc(N2CCC[C@](CO)(Cc3ccccc3F)C2)nc1 ZINC000067908013 215247156 /nfs/dbraw/zinc/24/71/56/215247156.db2.gz QAGLPSMJQHPBDN-IBGZPJMESA-N 0 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/nfs/dbraw/zinc/21/46/09/213214609.db2.gz ZJKPHUWUVSUEOT-JTQLQIEISA-N 0 0 347.827 2.959 50 30 EFEARN COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N ZINC000038144631 213203723 /nfs/dbraw/zinc/20/37/23/213203723.db2.gz LIVXWHYNVBLMFA-UHFFFAOYSA-N 0 0 333.457 2.759 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 ZINC000000494938 209635274 /nfs/dbraw/zinc/63/52/74/209635274.db2.gz LGJBRXHVCLGYHI-CQSZACIVSA-N 0 0 331.343 2.680 50 30 EFEARN CC(C)N=Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1 ZINC000037858793 213171762 /nfs/dbraw/zinc/17/17/62/213171762.db2.gz WHSGRBCODMWCOM-UHFFFAOYSA-N 0 0 328.397 2.693 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1F ZINC000035324000 213022178 /nfs/dbraw/zinc/02/21/78/213022178.db2.gz FXZYOPGHGKTXBB-OAHLLOKOSA-N 0 0 349.333 2.819 50 30 EFEARN COc1ccc([C@@H](C)NC(=O)CSc2ncccc2C#N)cc1 ZINC000071326956 215761301 /nfs/dbraw/zinc/76/13/01/215761301.db2.gz BHAITUAEONAIOF-GFCCVEGCSA-N 0 0 327.409 2.931 50 30 EFEARN CCn1nc(C)c(-c2cc(-c3cnc(OC)nc3)c(C#N)c(N)n2)c1C ZINC000071715038 215798780 /nfs/dbraw/zinc/79/87/80/215798780.db2.gz CEYAUVCAAQZGCD-UHFFFAOYSA-N 0 0 349.398 2.501 50 30 EFEARN N#Cc1cccc(NC(=O)N2CCCC[C@H]2CCN2CCCC2=O)c1 ZINC000072152962 216042673 /nfs/dbraw/zinc/04/26/73/216042673.db2.gz UXBBQGKQZQXSSF-KRWDZBQOSA-N 0 0 340.427 2.957 50 30 EFEARN CN(Cc1ccccc1)c1cnn(Cc2ccc(C#N)cc2)c(=O)c1 ZINC000072163599 216052135 /nfs/dbraw/zinc/05/21/35/216052135.db2.gz BWIXMWXVNUURFQ-UHFFFAOYSA-N 0 0 330.391 2.800 50 30 EFEARN N#Cc1ccc(N[C@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)nc1 ZINC000072167120 216056956 /nfs/dbraw/zinc/05/69/56/216056956.db2.gz VVQIXXQNGPZPBA-INIZCTEOSA-N 0 0 340.814 2.862 50 30 EFEARN Cc1oc(NC(=O)[C@@H](C)N2CCC[C@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000072270674 216093391 /nfs/dbraw/zinc/09/33/91/216093391.db2.gz RAGPDDWRNSKHKR-OCCSQVGLSA-N 0 0 341.415 2.698 50 30 EFEARN C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1 ZINC000000182978 209470353 /nfs/dbraw/zinc/47/03/53/209470353.db2.gz 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50 30 EFEARN C=CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)sc1=S ZINC000012416098 211373896 /nfs/dbraw/zinc/37/38/96/211373896.db2.gz RTDPLGRWTMJRQS-UHFFFAOYSA-N 0 0 349.437 2.706 50 30 EFEARN N#Cc1cccnc1N1CCN(C(=O)C[C@H]2CCc3ccccc32)CC1 ZINC000091706966 218050951 /nfs/dbraw/zinc/05/09/51/218050951.db2.gz HOZMEIIAGHRUSM-QGZVFWFLSA-N 0 0 346.434 2.722 50 30 EFEARN C=CCC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(OC)c1)C2=O ZINC000011661059 211229624 /nfs/dbraw/zinc/22/96/24/211229624.db2.gz HXZVGAJXBYAEBS-FQEVSTJZSA-N 0 0 342.439 2.612 50 30 EFEARN COCCC[C@]1(CO)CCCN(c2nc3c(cc2C#N)CCCC3)C1 ZINC000092081872 218117843 /nfs/dbraw/zinc/11/78/43/218117843.db2.gz CUKXHHLNFIADHC-HXUWFJFHSA-N 0 0 343.471 2.838 50 30 EFEARN Cc1cc(C)nc(N=C(NC(=O)C2CC2)NC2Cc3ccccc3C2)n1 ZINC000010493794 211177122 /nfs/dbraw/zinc/17/71/22/211177122.db2.gz WSPMWNQUKLNBDM-UHFFFAOYSA-N 0 0 349.438 2.555 50 30 EFEARN C=CCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 ZINC000010328072 211164489 /nfs/dbraw/zinc/16/44/89/211164489.db2.gz RAMAXHKHHQTOKH-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000095093083 218280180 /nfs/dbraw/zinc/28/01/80/218280180.db2.gz GGHJQNYGQBUGMG-UHFFFAOYSA-N 0 0 332.360 2.524 50 30 EFEARN CCc1cc(C#N)ccc1NC(=O)NCCc1nc(C2CC2)no1 ZINC000095512968 218422939 /nfs/dbraw/zinc/42/29/39/218422939.db2.gz BDWCEKCVKTTYQW-UHFFFAOYSA-N 0 0 325.372 2.745 50 30 EFEARN CCCCCCCn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O ZINC000096021403 218515466 /nfs/dbraw/zinc/51/54/66/218515466.db2.gz XASAHVDIVRZHTD-UHFFFAOYSA-N 0 0 332.404 2.528 50 30 EFEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(C)C1 ZINC000006665235 210674579 /nfs/dbraw/zinc/67/45/79/210674579.db2.gz PGPKZTWJJLSUDN-LLVKDONJSA-N 0 0 334.217 2.891 50 30 EFEARN N#Cc1nc(CCC2CCCCC2)oc1N1CCC(C(N)=O)CC1 ZINC000096346576 218745814 /nfs/dbraw/zinc/74/58/14/218745814.db2.gz QTHWJNCVLLSHRS-UHFFFAOYSA-N 0 0 330.432 2.761 50 30 EFEARN O=C1Nc2ccccc2/C1=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000107088 284928966 /nfs/dbraw/zinc/92/89/66/284928966.db2.gz QMOZEIOLBXUNMT-UHFFFAOYSA-N 0 0 340.814 2.818 50 30 EFEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Cl)ccc21 ZINC000005272621 210431595 /nfs/dbraw/zinc/43/15/95/210431595.db2.gz QWDJUPRVDFLZQA-SFHVURJKSA-N 0 0 342.782 2.728 50 30 EFEARN Cc1ccc(SCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005047626 210374455 /nfs/dbraw/zinc/37/44/55/210374455.db2.gz VNAQYIQTGPDVPX-UHFFFAOYSA-N 0 0 345.380 2.859 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000005013426 210360413 /nfs/dbraw/zinc/36/04/13/210360413.db2.gz SZSIXECQPOKVJJ-KRWDZBQOSA-N 0 0 337.375 2.911 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000005013425 210360508 /nfs/dbraw/zinc/36/05/08/210360508.db2.gz SZSIXECQPOKVJJ-QGZVFWFLSA-N 0 0 337.375 2.911 50 30 EFEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000004998593 210354607 /nfs/dbraw/zinc/35/46/07/210354607.db2.gz GJDBHPPACVPCBO-UHFFFAOYSA-N 0 0 334.426 2.921 50 30 EFEARN 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COc1ccnc(N2CCN(c3ccc(Cl)cc3)CC2)c1C#N ZINC000001398113 471389771 /nfs/dbraw/zinc/38/97/71/471389771.db2.gz IEFKNJJHJQHAIJ-UHFFFAOYSA-N 0 0 328.803 2.942 50 30 EFEARN CC(O)=C1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001413147 471389943 /nfs/dbraw/zinc/38/99/43/471389943.db2.gz HFSONLDXTKRZAI-KRWDZBQOSA-N 0 0 337.331 2.904 50 30 EFEARN CCOc1ccccc1[C@H]1CC(=O)N(N(C)C)C2=C1C(=O)CCC2 ZINC000001429700 471390637 /nfs/dbraw/zinc/39/06/37/471390637.db2.gz JCLMKWMBKWXOFB-CQSZACIVSA-N 0 0 328.412 2.885 50 30 EFEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1OC ZINC000001429507 471391256 /nfs/dbraw/zinc/39/12/56/471391256.db2.gz DGGXANABHRGTQI-CYBMUJFWSA-N 0 0 344.411 2.503 50 30 EFEARN C=CCN1C(=O)/C(=C/c2cc3ccccc3[nH]c2=O)SC1=S ZINC000001464510 471392100 /nfs/dbraw/zinc/39/21/00/471392100.db2.gz SPBXVDXYOZTWIS-LCYFTJDESA-N 0 0 328.418 2.915 50 30 EFEARN CCNC(=S)N=NCc1cc(Br)c(OC)c(OC)c1 ZINC000001789274 471398438 /nfs/dbraw/zinc/39/84/38/471398438.db2.gz LPSSPCGRRBLDCF-VIZOYTHASA-N 0 0 346.250 2.696 50 30 EFEARN C=CCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O ZINC000002126721 471401115 /nfs/dbraw/zinc/40/11/15/471401115.db2.gz HVDSBAJHUDQICA-FMIVXFBMSA-N 0 0 335.381 2.935 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)SC1=S ZINC000002052014 471401508 /nfs/dbraw/zinc/40/15/08/471401508.db2.gz QIMUSMWRINAUJG-GXDHUFHOSA-N 0 0 346.433 2.985 50 30 EFEARN CCCCCCCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000002208211 471404396 /nfs/dbraw/zinc/40/43/96/471404396.db2.gz FUPWROGNZBBGAU-UHFFFAOYSA-N 0 0 338.477 2.896 50 30 EFEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002284927 471404843 /nfs/dbraw/zinc/40/48/43/471404843.db2.gz PAKZMZASZJSLLT-OAHLLOKOSA-N 0 0 349.438 2.920 50 30 EFEARN CN1C(=O)N[C@H](c2ccccc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O ZINC000002550481 471411348 /nfs/dbraw/zinc/41/13/48/471411348.db2.gz JOQDCBZVWSSHEO-OAHLLOKOSA-N 0 0 329.356 2.934 50 30 EFEARN CCN(CC)C(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C ZINC000002748278 471419465 /nfs/dbraw/zinc/41/94/65/471419465.db2.gz GXFVZFKFPFXDFR-UHFFFAOYSA-N 0 0 333.335 2.911 50 30 EFEARN C/N=C1\S[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N1C ZINC000002727790 471419489 /nfs/dbraw/zinc/41/94/89/471419489.db2.gz PPXZPYAQYODHOV-VQZCRYCJSA-N 0 0 346.239 2.882 50 30 EFEARN N#CCCCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21 ZINC000002841909 471424306 /nfs/dbraw/zinc/42/43/06/471424306.db2.gz AFNBNLROUZWYOU-SFHVURJKSA-N 0 0 340.404 2.859 50 30 EFEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C(=O)NCc3ccco3)sc2C1 ZINC000002882205 471426613 /nfs/dbraw/zinc/42/66/13/471426613.db2.gz WUKRIAWNKPTBKN-SNVBAGLBSA-N 0 0 343.408 2.592 50 30 aggregator EFEARN C=CCN1C(=O)C(=CNc2c(CC)cccc2CC)C(=O)NC1=S ZINC000002990342 471430133 /nfs/dbraw/zinc/43/01/33/471430133.db2.gz JEVKAKKMLFWBFK-KAMYIIQDSA-N 0 0 343.452 2.537 50 30 EFEARN C=CCNC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000003041391 471431581 /nfs/dbraw/zinc/43/15/81/471431581.db2.gz MVSOJYWLLZJRHK-UHFFFAOYSA-N 0 0 336.313 2.831 50 30 EFEARN CSc1nc2n(n1)[C@H](c1cccc(O)c1)C1C(=O)CCCC1=N2 ZINC000004436099 471465743 /nfs/dbraw/zinc/46/57/43/471465743.db2.gz UWOQAOWQOQFZCM-CQSZACIVSA-N 0 0 328.397 2.728 50 30 EFEARN O=C1CS/C(=N\S(=O)(=O)c2ccccc2)N1Cc1ccccc1 ZINC000005417750 471504618 /nfs/dbraw/zinc/50/46/18/471504618.db2.gz GMAPCKCCWKLAES-MSUUIHNZSA-N 0 0 346.433 2.507 50 30 EFEARN C=CCN1C(=O)/C(=N\N=C\c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000005494988 471508993 /nfs/dbraw/zinc/50/89/93/471508993.db2.gz YLPGVGCPGMSTRX-PRAGTUARSA-N 0 0 334.335 2.951 50 30 EFEARN COc1ccc(C(=O)/C=C/c2ccc(OS(C)(=O)=O)cc2)cc1 ZINC000005670380 471516406 /nfs/dbraw/zinc/51/64/06/471516406.db2.gz YXPPMLLDRWMDSP-LFYBBSHMSA-N 0 0 332.377 2.930 50 30 EFEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1c[nH]c2ccccc12 ZINC000005762726 471519756 /nfs/dbraw/zinc/51/97/56/471519756.db2.gz MBSUVFLEGKOAJI-DJKKODMXSA-N 0 0 349.423 2.809 50 30 EFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005818245 471523147 /nfs/dbraw/zinc/52/31/47/471523147.db2.gz ZYXPGTXWECDEIW-HNNXBMFYSA-N 0 0 338.319 2.769 50 30 EFEARN CC(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000006741053 471564619 /nfs/dbraw/zinc/56/46/19/471564619.db2.gz ZXTRCHSOBUBZGQ-LLVKDONJSA-N 0 0 345.468 2.942 50 30 EFEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccccc2)ccc1=O ZINC000006767362 471568092 /nfs/dbraw/zinc/56/80/92/471568092.db2.gz PYOTYJYNVNYRQC-AWEZNQCLSA-N 0 0 344.374 2.982 50 30 EFEARN O=C(C1=C(O)C(=O)O[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000006768081 471568415 /nfs/dbraw/zinc/56/84/15/471568415.db2.gz SZISGVZXXSBURU-MRXNPFEDSA-N 0 0 325.276 2.888 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(C)cc1 ZINC000006813184 471571580 /nfs/dbraw/zinc/57/15/80/471571580.db2.gz MTSAVXLCITXXCR-MRXNPFEDSA-N 0 0 341.363 2.813 50 30 EFEARN Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 ZINC000006828088 471573223 /nfs/dbraw/zinc/57/32/23/471573223.db2.gz PMPSGXSJIVKDPE-UHFFFAOYSA-N 0 0 345.384 2.783 50 30 EFEARN O=C(C1=C(O)C(=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006909236 471577435 /nfs/dbraw/zinc/57/74/35/471577435.db2.gz VBORQXYPZCRCSV-MRXNPFEDSA-N 0 0 325.276 2.888 50 30 EFEARN Cn1cc(Cl)c(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1 ZINC000006925489 471578584 /nfs/dbraw/zinc/57/85/84/471578584.db2.gz INWQYLXUURZHGR-NSCUHMNNSA-N 0 0 335.703 2.607 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nonc3N[C@@H]2c2cccc(O)c2)C1 ZINC000007010074 471584599 /nfs/dbraw/zinc/58/45/99/471584599.db2.gz FNJKOLJIYKPGRY-CQSZACIVSA-N 0 0 326.356 2.997 50 30 EFEARN Oc1ccc(C=NNc2nnc(SCc3ccncc3)[nH]2)cc1 ZINC000008418576 471686716 /nfs/dbraw/zinc/68/67/16/471686716.db2.gz YIGQHLYZJCGMMZ-RQZCQDPDSA-N 0 0 326.385 2.644 50 30 EFEARN COc1ccc(CC(=O)ONC(=N)c2ccc(Cl)cc2)cc1OC ZINC000008576201 471693956 /nfs/dbraw/zinc/69/39/56/471693956.db2.gz HAMFLEUUPHBCQP-UHFFFAOYSA-N 0 0 348.786 2.763 50 30 EFEARN CC#CC(=O)N1CCC(CCC(=O)N(C)Cc2ccccc2)CC1 ZINC000012228175 471769663 /nfs/dbraw/zinc/76/96/63/471769663.db2.gz QCWVIZPCFZWGFY-UHFFFAOYSA-N 0 0 326.440 2.687 50 30 EFEARN CCOC(=S)N=C(NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000012732567 471791963 /nfs/dbraw/zinc/79/19/63/471791963.db2.gz PLNUMSZZEAPXPD-UHFFFAOYSA-N 0 0 348.449 2.733 50 30 EFEARN COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2C)cc(OC)c1OC ZINC000013113819 471816366 /nfs/dbraw/zinc/81/63/66/471816366.db2.gz NJUFONRZJKYFCP-CPNJWEJPSA-N 0 0 345.351 2.701 50 30 EFEARN O=C1Nc2ccccc2/C1=C1/S/C(=N/c2ccc(O)cc2)NC1=O ZINC000013126789 471818024 /nfs/dbraw/zinc/81/80/24/471818024.db2.gz MHLJDVDSEAUVCD-YPKPFQOOSA-N 0 0 337.360 2.606 50 30 EFEARN C=CCNC(=O)c1nc(-c2cccc(OC)c2)n(-c2ccccc2)n1 ZINC000013568906 471833073 /nfs/dbraw/zinc/83/30/73/471833073.db2.gz DEVMPLCIYGUSAE-UHFFFAOYSA-N 0 0 334.379 2.859 50 30 EFEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013598212 471834940 /nfs/dbraw/zinc/83/49/40/471834940.db2.gz ORUOZITUZVUTOH-MJBXVCDLSA-N 0 0 338.411 2.892 50 30 EFEARN COC(=O)COc1cccc(/C=C2\Oc3cc(OC)ccc3C2=O)c1 ZINC000013653881 471835753 /nfs/dbraw/zinc/83/57/53/471835753.db2.gz GEYBXTWXGSNKPW-MFOYZWKCSA-N 0 0 340.331 2.863 50 30 biogenic EFEARN COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC#N)c1 ZINC000013776149 471842741 /nfs/dbraw/zinc/84/27/41/471842741.db2.gz QMJFUVFWXGMIAN-QXAKKESOSA-N 0 0 330.428 2.895 50 30 EFEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1 ZINC000014877620 471880917 /nfs/dbraw/zinc/88/09/17/471880917.db2.gz BZQMLCVBYWPRFJ-OAHLLOKOSA-N 0 0 332.425 2.607 50 30 EFEARN C=CCNC(=O)[C@@H]1Cc2nc(NC(=O)C[C@H](C)CC)sc2C(=O)C1 ZINC000014987821 471884408 /nfs/dbraw/zinc/88/44/08/471884408.db2.gz ZPWQSAMLONNIBB-GHMZBOCLSA-N 0 0 349.456 2.565 50 30 EFEARN CC#CC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(OC)cc2C)C1 ZINC000015071077 471887665 /nfs/dbraw/zinc/88/76/65/471887665.db2.gz PPZPFQAUHGZMQT-MRXNPFEDSA-N 0 0 342.439 2.984 50 30 EFEARN C=CCOc1cc([C@H]2CC(=O)Nc3nc(N)sc32)ccc1OC ZINC000015082061 471889286 /nfs/dbraw/zinc/88/92/86/471889286.db2.gz QGWWLQVPSFVMPU-SNVBAGLBSA-N 0 0 331.397 2.773 50 30 EFEARN CCOc1ccc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc1OCC ZINC000015722905 471915299 /nfs/dbraw/zinc/91/52/99/471915299.db2.gz LKXVHVLJSZCHSS-NTEUORMPSA-N 0 0 334.397 2.590 50 30 EFEARN N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccco2)n1 ZINC000015919236 471921318 /nfs/dbraw/zinc/92/13/18/471921318.db2.gz XQYGCLPODCOLRJ-UHFFFAOYSA-N 0 0 325.353 2.667 50 30 EFEARN N#C[C@@H](C(=O)c1cccc(F)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016399096 471936053 /nfs/dbraw/zinc/93/60/53/471936053.db2.gz JJVUAZVCXGUZQN-AWEZNQCLSA-N 0 0 341.733 2.945 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2F)cc1 ZINC000017014331 471952722 /nfs/dbraw/zinc/95/27/22/471952722.db2.gz UPUNWXKGXNBTIE-OAHLLOKOSA-N 0 0 327.311 2.700 50 30 EFEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1 ZINC000017072380 471956297 /nfs/dbraw/zinc/95/62/97/471956297.db2.gz OKYRSOYNWNXWLL-MBNTZHJCSA-N 0 0 348.424 2.924 50 30 EFEARN Cc1c(/N=C2/c3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000018043578 471967910 /nfs/dbraw/zinc/96/79/10/471967910.db2.gz UBDHHVNTMGVYRZ-UHFFFAOYSA-N 0 0 332.363 2.557 50 30 EFEARN C=CCN1C(=O)[C@@H](C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000018084224 471968623 /nfs/dbraw/zinc/96/86/23/471968623.db2.gz WOTXYJUJKKQKRL-ZVNCQBAKSA-N 0 0 344.845 2.535 50 30 EFEARN COc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1 ZINC000018209338 471972259 /nfs/dbraw/zinc/97/22/59/471972259.db2.gz ORBPMTHUNPEMBU-PUMYGXPMSA-N 0 0 339.420 2.859 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 ZINC000019314891 471978147 /nfs/dbraw/zinc/97/81/47/471978147.db2.gz WWAPEASXPFKEOB-QGZVFWFLSA-N 0 0 327.380 2.923 50 30 EFEARN CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1 ZINC000020572836 471990543 /nfs/dbraw/zinc/99/05/43/471990543.db2.gz YXHMQMNWNQFMRQ-UHFFFAOYSA-N 0 0 340.471 2.699 50 30 EFEARN CC(C)=NO[C@@]1(c2ccccc2)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@]21C ZINC000035323551 471995460 /nfs/dbraw/zinc/99/54/60/471995460.db2.gz AZSRYZCKCCBBQT-KBAYOESNSA-N 0 0 333.351 2.823 50 30 EFEARN CC(C)=NO[C@]1(c2ccccc2)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@]21C ZINC000035323554 471996790 /nfs/dbraw/zinc/99/67/90/471996790.db2.gz AZSRYZCKCCBBQT-NXHRZFHOSA-N 0 0 333.351 2.823 50 30 EFEARN CC(=O)C1=C2CCCN2c2cc(Br)ccc2S1(=O)=O ZINC000067172857 472001233 /nfs/dbraw/zinc/00/12/33/472001233.db2.gz QJHLSQIFLZUTLG-UHFFFAOYSA-N 0 0 342.214 2.637 50 30 EFEARN N#Cc1cccc(N2CCC(CO)(Cc3cccc(F)c3)CC2)n1 ZINC000067695287 472073283 /nfs/dbraw/zinc/07/32/83/472073283.db2.gz MBZNNSOOXYQICC-UHFFFAOYSA-N 0 0 325.387 2.914 50 30 EFEARN CCc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCOCC2)o1 ZINC000027750115 472194443 /nfs/dbraw/zinc/19/44/43/472194443.db2.gz DVSPZWPULGDVGQ-INIZCTEOSA-N 0 0 326.400 2.594 50 30 EFEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000085474069 472252826 /nfs/dbraw/zinc/25/28/26/472252826.db2.gz DGAOVRHKQSXASE-UHFFFAOYSA-N 0 0 334.297 2.913 50 30 EFEARN COC(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)cc(C(=O)OC)c1 ZINC000043761154 472260749 /nfs/dbraw/zinc/26/07/49/472260749.db2.gz WEFTXQCAJLKXFS-DJKKODMXSA-N 0 0 341.319 2.739 50 30 EFEARN CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2Cl)cc1 ZINC000044126800 472285308 /nfs/dbraw/zinc/28/53/08/472285308.db2.gz WRRFEUIXHYRXPC-UHFFFAOYSA-N 0 0 331.731 2.738 50 30 EFEARN COC(=O)c1ccc(C(=O)OC)c(/N=C/c2cccc(OC)c2O)c1 ZINC000044835928 472342373 /nfs/dbraw/zinc/34/23/73/472342373.db2.gz STAMRWPQUNDCEH-VXLYETTFSA-N 0 0 343.335 2.725 50 30 EFEARN N#Cc1cccc(C(=O)N[C@H]2CCCN(C(=O)c3ccccc3)C2)c1 ZINC000069454959 472347298 /nfs/dbraw/zinc/34/72/98/472347298.db2.gz SYGFGCAYTGGIDO-SFHVURJKSA-N 0 0 333.391 2.593 50 30 EFEARN C=CCN(CC=C)S(=O)(=O)c1ccc(Br)c(OC)c1 ZINC000031903953 472400845 /nfs/dbraw/zinc/40/08/45/472400845.db2.gz GGMFDOQXYDAINA-UHFFFAOYSA-N 0 0 346.246 2.820 50 30 EFEARN CN(C)/C=C(\C(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O ZINC000057352365 472418828 /nfs/dbraw/zinc/41/88/28/472418828.db2.gz CTKIHABGYIGASY-LFIBNONCSA-N 0 0 338.338 2.708 50 30 EFEARN N#Cc1cccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)c1 ZINC000057476988 472443628 /nfs/dbraw/zinc/44/36/28/472443628.db2.gz BWOUKDKQOLPYLM-UHFFFAOYSA-N 0 0 349.302 2.694 50 30 EFEARN N#CCCn1ncc2c1ncnc2NC[C@H]1CCN(c2ccccc2)C1 ZINC000097200220 472476069 /nfs/dbraw/zinc/47/60/69/472476069.db2.gz BEUQWCYXOXBYMC-OAHLLOKOSA-N 0 0 347.426 2.678 50 30 EFEARN N#CCCn1ncc2c1ncnc2NC[C@@H]1CCN(c2ccccc2)C1 ZINC000097200221 472476594 /nfs/dbraw/zinc/47/65/94/472476594.db2.gz BEUQWCYXOXBYMC-HNNXBMFYSA-N 0 0 347.426 2.678 50 30 EFEARN Cc1[nH]cnc1-c1nccn1C1CCN(c2ncccc2C#N)CC1 ZINC000077376279 472515284 /nfs/dbraw/zinc/51/52/84/472515284.db2.gz OQOJJVYMNOZZOH-UHFFFAOYSA-N 0 0 333.399 2.690 50 30 EFEARN COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]cn3)C2)cc1OC ZINC000100432701 472527581 /nfs/dbraw/zinc/52/75/81/472527581.db2.gz BDICAURQQHSWDV-CQSZACIVSA-N 0 0 341.411 2.590 50 30 EFEARN COc1cccc(-n2cc(CN(C)c3ccnc(OC)c3C#N)cn2)c1 ZINC000077457389 472529695 /nfs/dbraw/zinc/52/96/95/472529695.db2.gz QFSOGPBNCXWSOY-UHFFFAOYSA-N 0 0 349.394 2.793 50 30 EFEARN CC[C@H]1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccccc1 ZINC000071745802 472555876 /nfs/dbraw/zinc/55/58/76/472555876.db2.gz MOMISEJHYHQMMJ-SFHVURJKSA-N 0 0 334.423 2.971 50 30 EFEARN C=CCn1c2ccccc2nc1CN1CCC[C@@H](N2CCCC2=O)C1 ZINC000071714770 472556842 /nfs/dbraw/zinc/55/68/42/472556842.db2.gz TWOJIAVPQKGEBI-MRXNPFEDSA-N 0 0 338.455 2.809 50 30 EFEARN COC(=O)c1ccc(-c2cc(-c3nc[nH]c3C)c(C#N)c(N)n2)cc1 ZINC000071747458 472557730 /nfs/dbraw/zinc/55/77/30/472557730.db2.gz FFJYVHASZLCZBE-UHFFFAOYSA-N 0 0 333.351 2.688 50 30 EFEARN Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1[C@H]1CCOC(C)(C)C1 ZINC000071764741 472562513 /nfs/dbraw/zinc/56/25/13/472562513.db2.gz PXSTYDLGTYRTKM-LBPRGKRZSA-N 0 0 325.416 2.917 50 30 EFEARN O=C1Oc2ccccc2C(=O)C1=CNN=c1[nH]c2ccccc2s1 ZINC000102915018 472600522 /nfs/dbraw/zinc/60/05/22/472600522.db2.gz OUHFYWHOTYDOKW-PKNBQFBNSA-N 0 0 337.360 2.899 50 30 EFEARN CSC(=NS(=O)(=O)OCC(Cl)(Cl)Cl)SC ZINC000060290926 472640849 /nfs/dbraw/zinc/64/08/49/472640849.db2.gz YLVMQHRVOAWREM-UHFFFAOYSA-N 0 0 332.683 2.700 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)c1ccc(F)c(F)c1 ZINC000090610363 472642042 /nfs/dbraw/zinc/64/20/42/472642042.db2.gz DRTXBFZAVNNDSS-UHFFFAOYSA-N 0 0 331.318 2.786 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)NCc1cccs1 ZINC000090610418 472642263 /nfs/dbraw/zinc/64/22/63/472642263.db2.gz BCFMRVAWLMGIKQ-UHFFFAOYSA-N 0 0 330.409 2.638 50 30 EFEARN CCOc1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 ZINC000090610357 472642786 /nfs/dbraw/zinc/64/27/86/472642786.db2.gz QFGDMOLZGPPABJ-UHFFFAOYSA-N 0 0 339.391 2.906 50 30 EFEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(N)c1)=C2 ZINC000062001487 472727398 /nfs/dbraw/zinc/72/73/98/472727398.db2.gz UQRBYRQOMIEDHM-UHFFFAOYSA-N 0 0 338.407 2.998 50 30 biogenic EFEARN CC(C)(C)OC(=O)N[C@H](/C(N)=N\O)c1ccccc1OC(F)(F)F ZINC000062152057 472731844 /nfs/dbraw/zinc/73/18/44/472731844.db2.gz QPHDBLHAVOQTKO-JTQLQIEISA-N 0 0 349.309 2.897 50 30 EFEARN C=CC[C@]1(C(=O)[O-])CCC[N@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091536845 472775547 /nfs/dbraw/zinc/77/55/47/472775547.db2.gz AERZYUBOEBDUQS-IBGZPJMESA-N 0 0 348.418 2.575 50 30 EFEARN CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C#N)C1 ZINC000079061928 472813684 /nfs/dbraw/zinc/81/36/84/472813684.db2.gz INPROUMRGMMTSE-OAHLLOKOSA-N 0 0 345.399 2.768 50 30 EFEARN N#Cc1cc2n(n1)CCCN(C(=O)c1ccc([C@H]3CCCO3)s1)C2 ZINC000065399404 472934110 /nfs/dbraw/zinc/93/41/10/472934110.db2.gz OBSTTZFZTIQFPD-CQSZACIVSA-N 0 0 342.424 2.714 50 30 EFEARN N#Cc1ccc(NC[C@H]2CCN(c3ncnc4ccsc43)C2)nc1 ZINC000065464578 472948917 /nfs/dbraw/zinc/94/89/17/472948917.db2.gz RFWQZJXMXGXEPQ-CYBMUJFWSA-N 0 0 336.424 2.896 50 30 EFEARN N#Cc1cccnc1NC[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1 ZINC000065474020 472950484 /nfs/dbraw/zinc/95/04/84/472950484.db2.gz RDQXETSFEJIVTP-LLVKDONJSA-N 0 0 348.332 2.700 50 30 EFEARN N#Cc1cccnc1NC[C@@H]1CCN(c2cnc3ccccc3n2)C1 ZINC000065474160 472950713 /nfs/dbraw/zinc/95/07/13/472950713.db2.gz JDIMJKWSHONMJH-AWEZNQCLSA-N 0 0 330.395 2.835 50 30 EFEARN CCCCc1nc(CN2CC[C@@H](CNc3ncccc3C#N)C2)no1 ZINC000065496630 472957017 /nfs/dbraw/zinc/95/70/17/472957017.db2.gz RPQUXKXWAGTXNS-AWEZNQCLSA-N 0 0 340.431 2.613 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)o1 ZINC000065508254 472959481 /nfs/dbraw/zinc/95/94/81/472959481.db2.gz MUHIHLVQFXZZSS-UHFFFAOYSA-N 0 0 349.390 2.518 50 30 EFEARN Cc1ccc(S(=O)(=O)OCC2CN(C(=O)OC(C)(C)C)C2)cc1 ZINC000074938091 473101133 /nfs/dbraw/zinc/10/11/33/473101133.db2.gz BYWZHBHLUWHUKI-UHFFFAOYSA-N 0 0 341.429 2.567 50 30 EFEARN Cn1cc(C#N)cc1C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 ZINC000081030592 473133323 /nfs/dbraw/zinc/13/33/23/473133323.db2.gz CPPNFHHVVRIOBK-MRXNPFEDSA-N 0 0 325.368 2.707 50 30 EFEARN CCOc1cc(=O)n2c(c1C(=O)Nc1ccc(C#N)cc1)CCCC2 ZINC000169752897 473548743 /nfs/dbraw/zinc/54/87/43/473548743.db2.gz GURILIDKQSDOAU-UHFFFAOYSA-N 0 0 337.379 2.707 50 30 EFEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CC2=CCCC2)cc1 ZINC000219873661 474149896 /nfs/dbraw/zinc/14/98/96/474149896.db2.gz QVUHQGFPSAUWKJ-QZTJIDSGSA-N 0 0 326.396 2.711 50 30 EFEARN C[C@H]1Cc2cc(CN=Nc3ncc(F)c(N4CCCC4)n3)ccc2O1 ZINC000226095041 474238922 /nfs/dbraw/zinc/23/89/22/474238922.db2.gz VDTIDGDJDILONR-INEXWVMZSA-N 0 0 341.390 2.985 50 30 EFEARN Cc1nc(N[C@H](c2cnn(C)c2)[C@H]2C[C@@H](O)C2)c(C#N)c(C)c1C ZINC000252570558 474697275 /nfs/dbraw/zinc/69/72/75/474697275.db2.gz WTYNQUDGDBZBBW-LXZKKBNFSA-N 0 0 325.416 2.536 50 30 EFEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@]1(O)CC[C@H]2C(=O)CO ZINC000254478533 474772322 /nfs/dbraw/zinc/77/23/22/474772322.db2.gz XKCAPZYNIKDWOX-IPTGWOMKSA-N 0 0 346.467 2.811 50 30 EFEARN C=CC[C@H]1N(C(=O)NC[C@@H]2CCCS(=O)(=O)C2)CCCC1(C)C ZINC000332889162 475774102 /nfs/dbraw/zinc/77/41/02/475774102.db2.gz SPYWGMAXBBVCEV-LSDHHAIUSA-N 0 0 342.505 2.588 50 30 EFEARN C=C(C)COc1cccc(NC(=O)NCCN2CCCCC2=O)c1 ZINC000299784012 476153582 /nfs/dbraw/zinc/15/35/82/476153582.db2.gz HIWGQMMMDCRFII-UHFFFAOYSA-N 0 0 331.416 2.776 50 30 EFEARN CN(CCC#N)c1ncnc2c1c(Br)nn2C(C)(C)C ZINC000585134869 479295655 /nfs/dbraw/zinc/29/56/55/479295655.db2.gz NEGLDODUWDUUMY-UHFFFAOYSA-N 0 0 337.225 2.694 50 30 EFEARN C[C@H](CC#Cc1cccnc1)OC(=O)c1ccc(N2CCNC2=O)cc1 ZINC000585136061 479296464 /nfs/dbraw/zinc/29/64/64/479296464.db2.gz OIQFZVASEGYTJB-OAHLLOKOSA-N 0 0 349.390 2.598 50 30 EFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000000302031 518272952 /nfs/dbraw/zinc/27/29/52/518272952.db2.gz NPVXMVYAWQSEKD-JNCYCUAHSA-N 0 0 331.371 2.527 50 30 EFEARN C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H](CO)c2ccccc2)c1C ZINC000252572396 518636738 /nfs/dbraw/zinc/63/67/38/518636738.db2.gz ZFNBQSLXXKJJOB-IBGZPJMESA-N 0 0 341.455 2.858 50 30 EFEARN C=CCN(Cc1ccc(C)s1)C(=O)C(=O)Nc1nc(C)cs1 ZINC000055326145 518778210 /nfs/dbraw/zinc/77/82/10/518778210.db2.gz IHVSEGDAXVMWAB-UHFFFAOYSA-N 0 0 335.454 2.975 50 30 EFEARN C=CCN(Cc1ccc(F)cc1)Cc1ccccc1OCC(N)=O ZINC000055357816 518781889 /nfs/dbraw/zinc/78/18/89/518781889.db2.gz QIWCMISIIADWSY-UHFFFAOYSA-N 0 0 328.387 2.878 50 30 EFEARN C=CCS(=O)(=O)N1CCC[C@@H](C(=O)c2ccccc2SC)C1 ZINC000023145649 519074863 /nfs/dbraw/zinc/07/48/63/519074863.db2.gz JRDYYMPDXJIWKW-CYBMUJFWSA-N 0 0 339.482 2.819 50 30 EFEARN C=CCn1c(N)c(C(=O)NCc2ccccc2OC)sc1=S ZINC000012416099 519193929 /nfs/dbraw/zinc/19/39/29/519193929.db2.gz VWOBMLMOEBKOFO-UHFFFAOYSA-N 0 0 335.454 2.986 50 30 EFEARN C=CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1cccs1 ZINC000004335095 519259484 /nfs/dbraw/zinc/25/94/84/519259484.db2.gz MCGSBZDHBZCUFM-UHFFFAOYSA-N 0 0 341.425 2.588 50 30 EFEARN CC#CC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 ZINC000011838486 519329590 /nfs/dbraw/zinc/32/95/90/519329590.db2.gz SGKGPGDSHVERBS-CQSZACIVSA-N 0 0 348.393 2.623 50 30 EFEARN CCCOc1ccc(CN=Nc2nn3cnnc3c3ccccc32)cc1 ZINC000001743483 520321895 /nfs/dbraw/zinc/32/18/95/520321895.db2.gz PEFCDEJOACAHQM-UDWIEESQSA-N 0 0 346.394 2.934 50 30 EFEARN CCOc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000030731385 520856245 /nfs/dbraw/zinc/85/62/45/520856245.db2.gz BZMKOCXVWQIPGE-PDGQHHTCSA-N 0 0 348.424 2.715 50 30 EFEARN CCCc1cc(=O)[nH]c(NN=Cc2ccc(OC(C)C)c(OC)c2)n1 ZINC000003947292 521342537 /nfs/dbraw/zinc/34/25/37/521342537.db2.gz DIVODPSFLPPQMB-YBFXNURJSA-N 0 0 344.415 2.964 50 30 EFEARN COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(F)cc1 ZINC000005720260 522005120 /nfs/dbraw/zinc/00/51/20/522005120.db2.gz QBWSXRBEDOYFOH-ZVBGSRNCSA-N 0 0 326.331 2.887 50 30 EFEARN CN(C)c1nc(=NN=Cc2ccco2)nc(NCc2ccccc2)[nH]1 ZINC000004351014 522330136 /nfs/dbraw/zinc/33/01/36/522330136.db2.gz MGDAWNVHGDTXRL-XDHOZWIPSA-N 0 0 337.387 2.589 50 30 EFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1 ZINC000102928973 523273970 /nfs/dbraw/zinc/27/39/70/523273970.db2.gz XFTNDKXLLUHLJY-UYTDBDHRSA-N 0 0 341.363 2.738 50 30 EFEARN COc1ccc(C(=N)NOC(=O)c2ccc(Cl)cc2)cc1OC ZINC000004845358 523370003 /nfs/dbraw/zinc/37/00/03/523370003.db2.gz XBCUZEVSHTYJDL-UHFFFAOYSA-N 0 0 334.759 2.835 50 30 EFEARN COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000000193599 523381749 /nfs/dbraw/zinc/38/17/49/523381749.db2.gz SCNVEBWEFHIDSF-QHHAFSJGSA-N 0 0 327.340 2.841 50 30 EFEARN Cc1cccc(COc2cccc(C=NNc3[nH]c(=O)nnc3C)c2)c1 ZINC000004422801 524448671 /nfs/dbraw/zinc/44/86/71/524448671.db2.gz JKNMNRAWJAHBMA-RGVLZGJSSA-N 0 0 349.394 2.807 50 30 EFEARN Cc1nc(C)c(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1 ZINC000174486196 534880722 /nfs/dbraw/zinc/88/07/22/534880722.db2.gz CAUICNBZPPTSHY-UHFFFAOYSA-N 0 0 338.411 2.511 50 30 EFEARN COc1cccc(NC(=O)[C@H](C#N)Cc2ccc(O)c(OC)c2)c1 ZINC000004670559 526199229 /nfs/dbraw/zinc/19/92/29/526199229.db2.gz LPCUJZSTSJVHPP-ZDUSSCGKSA-N 0 0 326.352 2.730 50 30 EFEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCCc2ccccc2)c1 ZINC000004422802 526323809 /nfs/dbraw/zinc/32/38/09/526323809.db2.gz XOEUOWQJVRQFJL-DEDYPNTBSA-N 0 0 349.394 2.541 50 30 EFEARN Oc1ccc(CN=Nc2ccc3nnc(-c4ccccc4)n3n2)c(O)c1 ZINC000004694819 526339945 /nfs/dbraw/zinc/33/99/45/526339945.db2.gz ZJVWCIHQERXQPP-YBFXNURJSA-N 0 0 346.350 2.649 50 30 EFEARN O=[N+]([O-])c1ccccc1C=NN=c1[nH]c2ccccc2n2cnnc12 ZINC000252678614 527397026 /nfs/dbraw/zinc/39/70/26/527397026.db2.gz GGPXYKYCGRHQFA-UHFFFAOYSA-N 0 0 333.311 2.632 50 30 EFEARN CCOc1ccc(/C=N\NS(=O)(=O)c2ccccc2)c(OCC)c1 ZINC000032573598 528374702 /nfs/dbraw/zinc/37/47/02/528374702.db2.gz NECJZZFXQYYOKR-AQTBWJFISA-N 0 0 348.424 2.796 50 30 EFEARN CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 ZINC000066091532 528659854 /nfs/dbraw/zinc/65/98/54/528659854.db2.gz BLNWEFBQTTWORY-QGZVFWFLSA-N 0 0 347.411 2.796 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1O)CC(=O)N2 ZINC000670416048 547486233 /nfs/dbraw/zinc/48/62/33/547486233.db2.gz CEAAFDATFVLUKK-SNVBAGLBSA-N 0 0 329.381 2.640 50 30 EFEARN Cc1ccc(C#N)c(N2C[C@H](c3nnc(C4CC4)[nH]3)[C@@H](C3CC3)C2)n1 ZINC000685941048 550197579 /nfs/dbraw/zinc/19/75/79/550197579.db2.gz PDGKLVVYAHRMRI-CVEARBPZSA-N 0 0 334.427 2.887 50 30 EFEARN CC1CC(C#N)(C(=O)N2C[C@@H]3CCC[C@]3(c3nnc(C4CC4)o3)C2)C1 ZINC000685941813 550197625 /nfs/dbraw/zinc/19/76/25/550197625.db2.gz CAXNDMNHBSNTLL-GPHGCIECSA-N 0 0 340.427 2.767 50 30 EFEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc([Si](C)(C)C)cc2)cc1 ZINC000169807360 564177400 /nfs/dbraw/zinc/17/74/00/564177400.db2.gz MKSXYWBHVOTRFP-AQTBWJFISA-N 0 0 346.528 2.853 50 30 EFEARN C=CCOc1ccc(CN2CCN3C(=O)OC[C@@H]3C2)cc1CC=C ZINC000820505671 1264779587 /nfs/dbraw/zinc/77/95/87/1264779587.db2.gz RPHQYBLSMFDFKF-KRWDZBQOSA-N 0 0 328.412 2.616 50 30 EFEARN C=CC[C@@H]1CC=C[C@@H](C)N1S(=O)(=O)c1cccc(NC(C)=O)c1 ZINC000952961396 1284917049 /nfs/dbraw/zinc/91/70/49/1284917049.db2.gz ZLEPCFAWYAYRPS-CZUORRHYSA-N 0 0 334.441 2.929 50 30 EFEARN C=CCc1cc(C(=O)N2CCN(CC(C)C)C(=O)[C@@H]2C)ccc1OC ZINC000952961359 1284917182 /nfs/dbraw/zinc/91/71/82/1284917182.db2.gz JRQWPQATKDERLD-HNNXBMFYSA-N 0 0 344.455 2.753 50 30 EFEARN N#Cc1cc2n(n1)CCN(C(=O)C[C@@H](c1ccco1)c1ccccc1)C2 ZINC000952966023 1284926316 /nfs/dbraw/zinc/92/63/16/1284926316.db2.gz DUZSJCUOCLHZII-GOSISDBHSA-N 0 0 346.390 2.912 50 30 EFEARN N#Cc1ccnc(O[C@@H]2CCN(C(=O)/C=C/c3cccs3)C2)c1 ZINC000253475409 1296029029 /nfs/dbraw/zinc/02/90/29/1296029029.db2.gz SNLDCTLSIPMJNI-RDFMZFSFSA-N 0 0 325.393 2.708 50 30 EFEARN C=CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1cccs1 ZINC000725274136 1315911330 /nfs/dbraw/zinc/91/13/30/1315911330.db2.gz 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NC(=NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000004827051 295005755 /nfs/dbraw/zinc/00/57/55/295005755.db2.gz KPZCYJKOLFBZBV-UHFFFAOYSA-N 0 0 336.027 2.756 50 30 EFEARN COc1cc(OC)cc([C@@H]2Nc3nonc3N=C3CCCC(=O)C32)c1 ZINC000012389529 295012937 /nfs/dbraw/zinc/01/29/37/295012937.db2.gz IIHYJHQKRPXJCR-HNNXBMFYSA-N 0 0 342.355 2.673 50 30 EFEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1O ZINC000018195949 295217933 /nfs/dbraw/zinc/21/79/33/295217933.db2.gz OYQICWQXSFBKOR-MRXNPFEDSA-N 0 0 340.383 2.650 50 30 EFEARN COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC#N)cc1OC ZINC000059299605 295232685 /nfs/dbraw/zinc/23/26/85/295232685.db2.gz XIIIERLRZPQPKY-ATZDWAIDSA-N 0 0 330.428 2.895 50 30 EFEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000004488861 295315126 /nfs/dbraw/zinc/31/51/26/295315126.db2.gz ZOGBVAJWJPJSOE-LBPRGKRZSA-N 0 0 329.396 2.951 50 30 EFEARN C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@](O)(C(F)(F)F)O1 ZINC000169526949 300786948 /nfs/dbraw/zinc/78/69/48/300786948.db2.gz 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ZINC000096346440 473376759 /nfs/dbraw/zinc/37/67/59/473376759.db2.gz MLHWSXHQUIMNNS-CABCVRRESA-N 0 0 336.395 2.519 50 30 EFEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nncn3C)sc2C1 ZINC000000077442 471319671 /nfs/dbraw/zinc/31/96/71/471319671.db2.gz FKROQUIHOAMSMQ-VIFPVBQESA-N 0 0 347.469 2.604 50 30 EFEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000000078007 471319923 /nfs/dbraw/zinc/31/99/23/471319923.db2.gz BCHQLIFQFCPGHF-QGZVFWFLSA-N 0 0 338.363 2.575 50 30 biogenic EFEARN CCOc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000000084622 471320834 /nfs/dbraw/zinc/32/08/34/471320834.db2.gz ZBVJTOVQCLIAMX-LDADJPATSA-N 0 0 343.408 2.500 50 30 EFEARN O=C(Cn1cnc(Cl)c1Cl)NOC(=O)c1ccccc1Cl ZINC000000160961 471329677 /nfs/dbraw/zinc/32/96/77/471329677.db2.gz FRVUUYAFMOMPOI-UHFFFAOYSA-N 0 0 348.573 2.732 50 30 EFEARN Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Br)=C2)cc1 ZINC000000207185 471334914 /nfs/dbraw/zinc/33/49/14/471334914.db2.gz TVSOQMUWVNTQPH-XNTDXEJSSA-N 0 0 340.198 2.542 50 30 EFEARN COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N ZINC000000337862 471349943 /nfs/dbraw/zinc/34/99/43/471349943.db2.gz VVMKTMROHMSTJR-UHFFFAOYSA-N 0 0 333.457 2.949 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000000381141 471353192 /nfs/dbraw/zinc/35/31/92/471353192.db2.gz DOZZDPBOVVTKQI-UKRRQHHQSA-N 0 0 335.787 2.803 50 30 EFEARN N#Cc1ccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1 ZINC000000390092 471354152 /nfs/dbraw/zinc/35/41/52/471354152.db2.gz QXIBFOMICZPRHH-UHFFFAOYSA-N 0 0 338.754 2.560 50 30 EFEARN NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Cl)s2)cc1 ZINC000000434092 471359567 /nfs/dbraw/zinc/35/95/67/471359567.db2.gz ZZOVJDSPSQSMDJ-BQYQJAHWSA-N 0 0 342.829 2.857 50 30 EFEARN COC(=O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl ZINC000000440597 471360098 /nfs/dbraw/zinc/36/00/98/471360098.db2.gz BDSSIGAHMPQOFZ-FBCYGCLPSA-N 0 0 330.731 2.860 50 30 EFEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc3cccnc23)cc1 ZINC000000442061 471360437 /nfs/dbraw/zinc/36/04/37/471360437.db2.gz CCLNPAXIQNRJJD-XDHOZWIPSA-N 0 0 325.393 2.856 50 30 EFEARN C=CCN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)NC1=S ZINC000000444898 471361097 /nfs/dbraw/zinc/36/10/97/471361097.db2.gz RFETVMLQILOEQN-UKTHLTGXSA-N 0 0 325.393 2.831 50 30 EFEARN O=C(/C=C1\Nc2c(=O)oc3ccccc3c2NC1=O)c1ccccc1 ZINC000000485826 471365590 /nfs/dbraw/zinc/36/55/90/471365590.db2.gz YAGIYJACSPKKKT-RAXLEYEMSA-N 0 0 332.315 2.924 50 30 biogenic EFEARN COc1ccc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc1O ZINC000000499695 471366498 /nfs/dbraw/zinc/36/64/98/471366498.db2.gz PLRPXQRUERGHID-ZVBGSRNCSA-N 0 0 348.362 2.783 50 30 EFEARN N#Cc1cc2c(nc1NC(=S)NC(=O)c1ccccc1)CCCC2 ZINC000000521766 471367653 /nfs/dbraw/zinc/36/76/53/471367653.db2.gz MKOBPOQHYXYWPH-UHFFFAOYSA-N 0 0 336.420 2.959 50 30 EFEARN O=C(c1ccccc1)N(O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000000543653 471369953 /nfs/dbraw/zinc/36/99/53/471369953.db2.gz CAYACAMENSREEZ-CQSZACIVSA-N 0 0 344.754 2.504 50 30 EFEARN O=C(O/N=C1\C(=O)Nc2ccccc21)c1ccc(Br)cc1 ZINC000001091045 471380869 /nfs/dbraw/zinc/38/08/69/471380869.db2.gz RQZMGYREZPUTCL-UHFFFAOYSA-N 0 0 345.152 2.962 50 30 EFEARN Cc1cccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)c1 ZINC000001393054 471388627 /nfs/dbraw/zinc/38/86/27/471388627.db2.gz NTMKNFQVFJKHQJ-DTQAZKPQSA-N 0 0 335.406 2.795 50 30 EFEARN CS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N ZINC000001404343 471390189 /nfs/dbraw/zinc/39/01/89/471390189.db2.gz DEWOBHONDGYQTI-UHFFFAOYSA-N 0 0 334.784 2.867 50 30 EFEARN C=CCOc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1 ZINC000002178643 471402417 /nfs/dbraw/zinc/40/24/17/471402417.db2.gz TXWRLPITFFVNHM-UHFFFAOYSA-N 0 0 344.436 2.630 50 30 EFEARN C=CCOc1ccc(-n2c(C)cc(/C=C3\NC(=O)[N-]C3=O)c2C)cc1 ZINC000002174006 471402424 /nfs/dbraw/zinc/40/24/24/471402424.db2.gz PISARRQRCZZTTC-BOPFTXTBSA-N 0 0 337.379 2.839 50 30 EFEARN C=C(C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccccc2)c(O)c1 ZINC000002165048 471402626 /nfs/dbraw/zinc/40/26/26/471402626.db2.gz PIPFIPANBSUPIP-UHFFFAOYSA-N 0 0 332.381 2.708 50 30 EFEARN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000002181634 471402710 /nfs/dbraw/zinc/40/27/10/471402710.db2.gz RYPBBSLJIIKCSG-OMCISZLKSA-N 0 0 342.142 2.893 50 30 EFEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)NC(Nc2ccc(F)cc2)=N1 ZINC000002241052 471404326 /nfs/dbraw/zinc/40/43/26/471404326.db2.gz ZTDPQNLOSDYVIG-AWEZNQCLSA-N 0 0 326.331 2.770 50 30 EFEARN CCCCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O ZINC000002280006 471405096 /nfs/dbraw/zinc/40/50/96/471405096.db2.gz VVPJVFUFPFPCPR-UHFFFAOYSA-N 0 0 346.427 2.984 50 30 EFEARN COc1ccc(NC(=S)N/N=C/c2cccc(OC)c2O)cc1 ZINC000002506372 471409987 /nfs/dbraw/zinc/40/99/87/471409987.db2.gz HSIGVPXAKBISAM-LICLKQGHSA-N 0 0 331.397 2.730 50 30 EFEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 ZINC000002542567 471411718 /nfs/dbraw/zinc/41/17/18/471411718.db2.gz KVOYLBCOKODLFF-LICLKQGHSA-N 0 0 333.438 2.785 50 30 EFEARN COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1 ZINC000002605720 471412909 /nfs/dbraw/zinc/41/29/09/471412909.db2.gz IBNMIEKKKSTZGW-VCHYOVAHSA-N 0 0 341.392 2.716 50 30 EFEARN Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CCCC#N)C2=O)o1 ZINC000002840420 471424277 /nfs/dbraw/zinc/42/42/77/471424277.db2.gz MHAOOOOCNLJTND-LJQANCHMSA-N 0 0 338.363 2.699 50 30 EFEARN Cc1sc(NC(=O)Cn2cnc3ccccc3c2=O)c(C#N)c1C ZINC000002869417 471426389 /nfs/dbraw/zinc/42/63/89/471426389.db2.gz QTNVUSNHEQAVEC-UHFFFAOYSA-N 0 0 338.392 2.585 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000002981152 471429845 /nfs/dbraw/zinc/42/98/45/471429845.db2.gz GYCMMZCDLHTCSH-KRWDZBQOSA-N 0 0 347.436 2.906 50 30 EFEARN NS(=O)(=O)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000003196705 471435391 /nfs/dbraw/zinc/43/53/91/471435391.db2.gz XBJKTLIZUFKALX-LZYBPNLTSA-N 0 0 339.760 2.646 50 30 EFEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000004707499 471472486 /nfs/dbraw/zinc/47/24/86/471472486.db2.gz UJEUWDIFWMBAQY-PXAZEXFGSA-N 0 0 333.351 2.682 50 30 EFEARN N#Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1 ZINC000004855918 471477454 /nfs/dbraw/zinc/47/74/54/471477454.db2.gz VEMFIKGKTKNATK-UHFFFAOYSA-N 0 0 327.334 2.799 50 30 EFEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000004938158 471480898 /nfs/dbraw/zinc/48/08/98/471480898.db2.gz ORUOZITUZVUTOH-MGPQQGTHSA-N 0 0 338.411 2.892 50 30 EFEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2cc(Cl)ccc21 ZINC000005272618 471497770 /nfs/dbraw/zinc/49/77/70/471497770.db2.gz QWDJUPRVDFLZQA-GOSISDBHSA-N 0 0 342.782 2.728 50 30 EFEARN Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)cc1 ZINC000005339188 471500060 /nfs/dbraw/zinc/50/00/60/471500060.db2.gz OPNDKKAGUZEXQT-ZVCOJXFSSA-N 0 0 339.420 2.865 50 30 EFEARN CCN(CC)c1ccc(/C=C2/S/C(=N\C(C)=O)NC2=O)c(OC)c1 ZINC000005564266 471511189 /nfs/dbraw/zinc/51/11/89/471511189.db2.gz AZWHTMVHDOMURH-OQLLNIDSSA-N 0 0 347.440 2.648 50 30 EFEARN COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1OC ZINC000005611766 471513750 /nfs/dbraw/zinc/51/37/50/471513750.db2.gz DKDWGNLSJSKKHH-HMMYKYKNSA-N 0 0 325.412 2.860 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006198716 471535169 /nfs/dbraw/zinc/53/51/69/471535169.db2.gz NRXMEFAPUHIVNK-HNNXBMFYSA-N 0 0 338.319 2.803 50 30 EFEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1 ZINC000006420722 471544878 /nfs/dbraw/zinc/54/48/78/471544878.db2.gz JTAHKXXTBSKUAH-QGZVFWFLSA-N 0 0 337.375 2.566 50 30 EFEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1 ZINC000006493594 471547532 /nfs/dbraw/zinc/54/75/32/471547532.db2.gz XFQVKRDSAHPEEL-KRWDZBQOSA-N 0 0 336.391 2.961 50 30 EFEARN C#CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000006715964 471562545 /nfs/dbraw/zinc/56/25/45/471562545.db2.gz UETXJTHPQJJCIF-UHFFFAOYSA-N 0 0 338.382 2.800 50 30 EFEARN O=C(C1=C(O)C(=O)O[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006909234 471577532 /nfs/dbraw/zinc/57/75/32/471577532.db2.gz VBORQXYPZCRCSV-INIZCTEOSA-N 0 0 325.276 2.888 50 30 EFEARN C=CCn1nnnc1NCc1cc(Br)ccc1OCC ZINC000007601899 471623589 /nfs/dbraw/zinc/62/35/89/471623589.db2.gz ISVMGVHFMLNJJX-UHFFFAOYSA-N 0 0 338.209 2.632 50 30 EFEARN CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3n2C)=C1N ZINC000007995060 471654146 /nfs/dbraw/zinc/65/41/46/471654146.db2.gz OOWWSOSTDJPJPL-UHFFFAOYSA-N 0 0 348.406 2.689 50 30 EFEARN C=CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1Br ZINC000008722953 471701787 /nfs/dbraw/zinc/70/17/87/471701787.db2.gz DQQGEOJMHGRMIT-LBPRGKRZSA-N 0 0 340.217 2.923 50 30 EFEARN C=C(C)CSc1nnc(-c2cc(-c3ccc(OC)cc3)[nH]n2)n1N ZINC000009012065 471709566 /nfs/dbraw/zinc/70/95/66/471709566.db2.gz WUTOAJSLEMCMHI-UHFFFAOYSA-N 0 0 342.428 2.726 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000009260883 471711737 /nfs/dbraw/zinc/71/17/37/471711737.db2.gz NZVNHBVOFJCIJU-AWEZNQCLSA-N 0 0 329.791 2.985 50 30 EFEARN O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 ZINC000009287815 471714043 /nfs/dbraw/zinc/71/40/43/471714043.db2.gz GFXFPROGWMTONJ-GJZGRUSLSA-N 0 0 328.387 2.557 50 30 EFEARN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3cccc(O)c3)C12 ZINC000009484271 471716404 /nfs/dbraw/zinc/71/64/04/471716404.db2.gz SDWXIVZXZNLMEG-KZULUSFZSA-N 0 0 348.362 2.992 50 30 EFEARN Cn1c2cc3c(cc2s/c1=N/C(=O)c1ccc(C#N)cc1)OCO3 ZINC000012080591 471763738 /nfs/dbraw/zinc/76/37/38/471763738.db2.gz LFPPAOBUAAQUBW-HTXNQAPBSA-N 0 0 337.360 2.581 50 30 EFEARN COC(=O)CCC/C=C1\SC[C@H](NC(=O)c2ccccc2)\C1=N\O ZINC000012653740 471787599 /nfs/dbraw/zinc/78/75/99/471787599.db2.gz CLTIGQMRSNRISD-XQESPBTRSA-N 0 0 348.424 2.589 50 30 biogenic EFEARN C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 ZINC000012725802 471791889 /nfs/dbraw/zinc/79/18/89/471791889.db2.gz RGHPUUIEYOUBTI-LJQANCHMSA-N 0 0 338.451 2.506 50 30 EFEARN Cc1sc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C#N)c1C ZINC000012795230 471796891 /nfs/dbraw/zinc/79/68/91/471796891.db2.gz LMYVJLGPNXZIAZ-UHFFFAOYSA-N 0 0 338.392 2.736 50 30 EFEARN O=C1N/C(=N\N=C\c2ccccc2F)S[C@H]1Cc1ccccc1 ZINC000012843702 471800314 /nfs/dbraw/zinc/80/03/14/471800314.db2.gz FYZPILAOZKFHCU-BKQORJHRSA-N 0 0 327.384 2.990 50 30 EFEARN COc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccccc2)S1 ZINC000012843699 471800978 /nfs/dbraw/zinc/80/09/78/471800978.db2.gz KDMKCGBLJQDSSF-PUMYGXPMSA-N 0 0 339.420 2.859 50 30 EFEARN CCOc1ccc(C[C@@H]2S/C(=N/c3ccccn3)NC2=O)cc1 ZINC000013425369 471829534 /nfs/dbraw/zinc/82/95/34/471829534.db2.gz IHKFDNUVZIPCII-AWEZNQCLSA-N 0 0 327.409 2.942 50 30 aggregator EFEARN CC/N=C1/SC(CC(=O)N[C@H](C)c2ccccc2)C(=O)N1CC ZINC000013482130 471830791 /nfs/dbraw/zinc/83/07/91/471830791.db2.gz AMSMDYHRNCZFJL-KDIIBKRDSA-N 0 0 333.457 2.594 50 30 EFEARN CN1c2ccc(Br)cc2C(=NNc2ccccn2)C1=O ZINC000015015399 471885262 /nfs/dbraw/zinc/88/52/62/471885262.db2.gz HVFIBVJNPHCORR-AQTBWJFISA-N 0 0 331.173 2.637 50 30 EFEARN CC(C)c1nnc(NC(=O)c2c(=O)[nH]c3c(c2O)CCCC3)s1 ZINC000018096939 471969282 /nfs/dbraw/zinc/96/92/82/471969282.db2.gz HZPFQDPQJJTZSC-UHFFFAOYSA-N 0 0 334.401 2.571 50 30 EFEARN C=CCN1C(=O)C(C)(C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000018168996 471971418 /nfs/dbraw/zinc/97/14/18/471971418.db2.gz GFKDATHCFCTGQP-JQIJEIRASA-N 0 0 338.454 2.580 50 30 EFEARN COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(C)C1=O ZINC000018191464 471972550 /nfs/dbraw/zinc/97/25/50/471972550.db2.gz ZLPWYUUQKZWAGY-DQBOXZGESA-N 0 0 344.314 2.955 50 30 EFEARN COc1ccc2c(C)nc(NC(N)=NC(=O)c3ccccc3)nc2c1 ZINC000018284131 471974461 /nfs/dbraw/zinc/97/44/61/471974461.db2.gz TWYVOCLTHFOTPX-UHFFFAOYSA-N 0 0 335.367 2.514 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 ZINC000019300859 471978848 /nfs/dbraw/zinc/97/88/48/471978848.db2.gz HIEYXBURGQZTNM-MRXNPFEDSA-N 0 0 326.396 2.859 50 30 EFEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(F)cc1 ZINC000019874263 471985230 /nfs/dbraw/zinc/98/52/30/471985230.db2.gz KRXQVDIWTAZLPC-UHFFFAOYSA-N 0 0 337.339 2.564 50 30 EFEARN COc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N ZINC000019897965 471985276 /nfs/dbraw/zinc/98/52/76/471985276.db2.gz LYCXIZFNLLXDQX-UHFFFAOYSA-N 0 0 329.157 2.845 50 30 EFEARN N#Cc1cc2c(N)c(C(=O)Nc3ccc(F)c(F)c3)sc2nc1N ZINC000033698156 471986784 /nfs/dbraw/zinc/98/67/84/471986784.db2.gz VNOIDLFOSANUBE-UHFFFAOYSA-N 0 0 345.334 2.863 50 30 EFEARN CC1CCN(c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)CC1 ZINC000020573695 471991198 /nfs/dbraw/zinc/99/11/98/471991198.db2.gz UGMNYUMQCUPGFV-UHFFFAOYSA-N 0 0 344.484 2.646 50 30 EFEARN Cc1nnc(NC(=O)[C@@H](C)N2CCN(c3ccccc3)CC2)s1 ZINC000020706649 471992656 /nfs/dbraw/zinc/99/26/56/471992656.db2.gz SFJYVPVFCJNZSO-GFCCVEGCSA-N 0 0 331.445 2.645 50 30 EFEARN C=CCN(Cc1cccc(OC)c1)C(=O)Cc1sc(N)nc1C ZINC000055414397 472182363 /nfs/dbraw/zinc/18/23/63/472182363.db2.gz UNBZUPFASNDIIK-UHFFFAOYSA-N 0 0 331.441 2.800 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1/C=C/c1ccccc1OC ZINC000028291246 472221797 /nfs/dbraw/zinc/22/17/97/472221797.db2.gz GLPPTEYGISFJMF-ATWMFIQVSA-N 0 0 344.436 2.558 50 30 EFEARN CC(C)n1c(=O)c2sccc2n(Cc2ccc(C#N)cc2)c1=O ZINC000032073109 472412948 /nfs/dbraw/zinc/41/29/48/472412948.db2.gz RINNRARPZATAMO-UHFFFAOYSA-N 0 0 325.393 2.726 50 30 EFEARN COc1cc(/C=N\n2cnnc2)cc(Br)c1OC(C)C ZINC000032109221 472415872 /nfs/dbraw/zinc/41/58/72/472415872.db2.gz IFHRCKARRHWMEX-FMQZQXMHSA-N 0 0 339.193 2.719 50 30 EFEARN COc1cc(C[C@H](C#N)C(=O)Nc2ccccc2OC)ccc1O ZINC000057523311 472449426 /nfs/dbraw/zinc/44/94/26/472449426.db2.gz OIZIMHBQRBRYMJ-CYBMUJFWSA-N 0 0 326.352 2.730 50 30 EFEARN CCc1nc(-c2cc(-c3c(C)nn(C)c3C)nc(N)c2C#N)c(C)[nH]1 ZINC000071589573 472552985 /nfs/dbraw/zinc/55/29/85/472552985.db2.gz STCWZUJAQWBCLF-UHFFFAOYSA-N 0 0 335.415 2.814 50 30 EFEARN Cc1nn(C)cc1-c1cc(-c2cc3c(cc2C)OCO3)c(C#N)c(N)n1 ZINC000071551936 472553038 /nfs/dbraw/zinc/55/30/38/472553038.db2.gz UMVBYEWXOSXWII-UHFFFAOYSA-N 0 0 347.378 2.949 50 30 EFEARN CCOC(=O)c1cccc(-c2cc([C@@H]3CCOC3)c(C#N)c(N)n2)c1 ZINC000071736144 472555804 /nfs/dbraw/zinc/55/58/04/472555804.db2.gz ALMGARKQUHWXJZ-CQSZACIVSA-N 0 0 337.379 2.883 50 30 EFEARN Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1cnc(C(C)C)nc1 ZINC000071750274 472558529 /nfs/dbraw/zinc/55/85/29/472558529.db2.gz ZKNRHSWTLIPNOV-UHFFFAOYSA-N 0 0 333.399 2.825 50 30 EFEARN C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCC1=O ZINC000071769871 472562941 /nfs/dbraw/zinc/56/29/41/472562941.db2.gz KVTUNQQLGNXYMG-LXYRKZDWSA-N 0 0 344.451 2.827 50 30 EFEARN CCCn1ncc(-c2cc(-c3cc(C#N)n(C)c3)c(C#N)c(N)n2)c1C ZINC000071770905 472563338 /nfs/dbraw/zinc/56/33/38/472563338.db2.gz XCKYVRDZDCHUFS-UHFFFAOYSA-N 0 0 345.410 2.995 50 30 EFEARN CC[C@H]1CN(c2ccc(C#N)cn2)CCC(=O)N1Cc1ccccc1 ZINC000071771129 472563414 /nfs/dbraw/zinc/56/34/14/472563414.db2.gz RTVBDPPTYROWDJ-SFHVURJKSA-N 0 0 334.423 2.971 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cnn(C)c1C ZINC000102605490 472584040 /nfs/dbraw/zinc/58/40/40/472584040.db2.gz NKOOPOUKMOBSMY-INIZCTEOSA-N 0 0 343.427 2.506 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)CSC1CCCC1 ZINC000090610325 472642470 /nfs/dbraw/zinc/64/24/70/472642470.db2.gz MEWLJHOXHLYRJE-UHFFFAOYSA-N 0 0 333.453 2.869 50 30 EFEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc2[nH]ccc2c1 ZINC000090730912 472654470 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CCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O ZINC000012561037 520638953 /nfs/dbraw/zinc/63/89/53/520638953.db2.gz DJFJAVMDRWMJLC-RCCKNPSSSA-N 0 0 339.439 2.943 50 30 EFEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC ZINC000000449377 520639275 /nfs/dbraw/zinc/63/92/75/520639275.db2.gz KWGAUCRSKALJOI-LDADJPATSA-N 0 0 348.424 2.715 50 30 EFEARN CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cn2)c(O)c1 ZINC000015685824 520884660 /nfs/dbraw/zinc/88/46/60/520884660.db2.gz LDCBTNUWNIPQCW-ZDLGFXPLSA-N 0 0 329.360 2.988 50 30 EFEARN CCOc1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccccc1 ZINC000005483998 521608415 /nfs/dbraw/zinc/60/84/15/521608415.db2.gz XDNJGWXWEYQFEL-OAHLLOKOSA-N 0 0 346.390 2.952 50 30 EFEARN COc1cc(/C=N\N2CCN(c3ccccc3OC)CC2)ccc1O ZINC000015685200 522004810 /nfs/dbraw/zinc/00/48/10/522004810.db2.gz BRNAGEXGPAEQKD-ZHZULCJRSA-N 0 0 341.411 2.566 50 30 EFEARN COCCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013556204 522830122 /nfs/dbraw/zinc/83/01/22/522830122.db2.gz IWQWTWCBGIKVNO-UHFFFAOYSA-N 0 0 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COc1cccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(O)cc2)c1 ZINC000000273483 471343022 /nfs/dbraw/zinc/34/30/22/471343022.db2.gz BCDBQNALJSJQPC-QGZVFWFLSA-N 0 0 339.347 2.890 50 30 EFEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2cccc(OC)c2)C1=O ZINC000000315916 471346604 /nfs/dbraw/zinc/34/66/04/471346604.db2.gz GVAOPXAUDVMANP-FQEVSTJZSA-N 0 0 337.375 2.688 50 30 EFEARN CCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccccc2OC)NC1=O ZINC000000344760 471349749 /nfs/dbraw/zinc/34/97/49/471349749.db2.gz PLOQXXAFFUDKTF-LBPRGKRZSA-N 0 0 331.416 2.761 50 30 EFEARN Cc1ccc(S(=O)(=O)N=C2C=C(Cl)C(=O)C(Cl)=C2)cc1 ZINC000000361240 471350721 /nfs/dbraw/zinc/35/07/21/471350721.db2.gz UMONOHJFHJXUQU-UHFFFAOYSA-N 0 0 330.192 2.953 50 30 EFEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(Br)c1 ZINC000000353737 471351093 /nfs/dbraw/zinc/35/10/93/471351093.db2.gz JXADMLCEJTXWTH-CAOOACKPSA-N 0 0 345.152 2.785 50 30 EFEARN C=CCn1c(SCC(=O)OCC)nc2sc(C)c(C)c2c1=O ZINC000000380268 471352580 /nfs/dbraw/zinc/35/25/80/471352580.db2.gz 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471371195 /nfs/dbraw/zinc/37/11/95/471371195.db2.gz IGPCDFTZWCYIIK-NRFANRHFSA-N 0 0 333.387 2.689 50 30 EFEARN CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C ZINC000000612701 471373828 /nfs/dbraw/zinc/37/38/28/471373828.db2.gz QLBISPJNSJUCIM-UHFFFAOYSA-N 0 0 332.410 2.652 50 30 EFEARN C=CCN1C(=O)S/C(=C/c2c(OC)cc(OC)cc2OC)C1=O ZINC000000982011 471378453 /nfs/dbraw/zinc/37/84/53/471378453.db2.gz DSOHJQCFHSKHCA-NTEUORMPSA-N 0 0 335.381 2.935 50 30 EFEARN N#Cc1c(SCC(N)=O)nc(C(F)(F)F)cc1C(F)(F)F ZINC000001051186 471379762 /nfs/dbraw/zinc/37/97/62/471379762.db2.gz OXPDNFASMOTDBX-UHFFFAOYSA-N 0 0 329.225 2.568 50 30 EFEARN C=CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2OC)SC1=S ZINC000001199712 471382507 /nfs/dbraw/zinc/38/25/07/471382507.db2.gz YWOUFOSLGMXEDS-DHZHZOJOSA-N 0 0 336.394 2.991 50 30 EFEARN C=C(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(OC)cc1 ZINC000001383258 471387029 /nfs/dbraw/zinc/38/70/29/471387029.db2.gz GEFMTWMHFZKWTO-UHFFFAOYSA-N 0 0 331.393 2.664 50 30 EFEARN CC(C)NC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N ZINC000001382475 471387814 /nfs/dbraw/zinc/38/78/14/471387814.db2.gz PTTYSZVJKNJBMM-UHFFFAOYSA-N 0 0 328.393 2.529 50 30 EFEARN C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2OC)c1=O ZINC000001397526 471388297 /nfs/dbraw/zinc/38/82/97/471388297.db2.gz WOMRNORKFBSHAM-UHFFFAOYSA-N 0 0 347.436 2.883 50 30 EFEARN N#Cc1c(-c2ccccc2)nc(-c2cccnc2)nc1N1CCOCC1 ZINC000001393405 471388970 /nfs/dbraw/zinc/38/89/70/471388970.db2.gz HORSLSDSHRJGDD-UHFFFAOYSA-N 0 0 343.390 2.914 50 30 EFEARN CCOC(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000001426328 471390985 /nfs/dbraw/zinc/39/09/85/471390985.db2.gz CNUZQYXUOXBYRX-UHFFFAOYSA-N 0 0 332.747 2.634 50 30 EFEARN Cc1[nH]c(C#N)c(C)c1[C@H]1CC(=O)Oc2c3ccccc3n(C)c(=O)c21 ZINC000001431993 471391141 /nfs/dbraw/zinc/39/11/41/471391141.db2.gz LDKSEONQCLTFPC-CYBMUJFWSA-N 0 0 347.374 2.796 50 30 EFEARN Cc1[nH]c(C#N)c(C)c1[C@@H]1CC(=O)Oc2c3ccccc3n(C)c(=O)c21 ZINC000001431994 471391233 /nfs/dbraw/zinc/39/12/33/471391233.db2.gz LDKSEONQCLTFPC-ZDUSSCGKSA-N 0 0 347.374 2.796 50 30 EFEARN CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001763111 471397798 /nfs/dbraw/zinc/39/77/98/471397798.db2.gz LQRHLYPPOVBMIZ-INIZCTEOSA-N 0 0 333.384 2.788 50 30 biogenic EFEARN CC1(C)CC2=C(C(=O)C1)[C@](O)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002195225 471403084 /nfs/dbraw/zinc/40/30/84/471403084.db2.gz VIZSXAXOCRYPLJ-OAHLLOKOSA-N 0 0 343.301 2.558 50 30 EFEARN C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1 ZINC000002189955 471403126 /nfs/dbraw/zinc/40/31/26/471403126.db2.gz KEVDOQFNIBBHDJ-ZPHPHTNESA-N 0 0 328.441 2.921 50 30 EFEARN CCCCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000002267977 471403725 /nfs/dbraw/zinc/40/37/25/471403725.db2.gz HGHWDVPURGFURF-UHFFFAOYSA-N 0 0 335.452 2.606 50 30 EFEARN CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1OC ZINC000002341985 471406017 /nfs/dbraw/zinc/40/60/17/471406017.db2.gz HTQKSKYLRZBAIN-MRXNPFEDSA-N 0 0 333.384 2.788 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F ZINC000002500705 471410226 /nfs/dbraw/zinc/41/02/26/471410226.db2.gz FUEIPQMJCLUJET-AWEZNQCLSA-N 0 0 345.370 2.926 50 30 EFEARN COc1ccc(/C=N/OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002519752 471410270 /nfs/dbraw/zinc/41/02/70/471410270.db2.gz TWTJCVWXXIEEMA-CXUHLZMHSA-N 0 0 345.267 2.703 50 30 EFEARN Cc1ccc(S(=O)(=O)OC2COC(c3ccccc3)OC2)cc1 ZINC000002689610 471415908 /nfs/dbraw/zinc/41/59/08/471415908.db2.gz CTEIQEFIWKXRFK-UHFFFAOYSA-N 0 0 334.393 2.815 50 30 EFEARN C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1O ZINC000002858608 471424807 /nfs/dbraw/zinc/42/48/07/471424807.db2.gz YVOHXGBKFMVTBH-UHFFFAOYSA-N 0 0 344.440 2.551 50 30 EFEARN N#CCCN(CCC#N)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002855968 471425172 /nfs/dbraw/zinc/42/51/72/471425172.db2.gz IAHQDONKVNGVQO-UHFFFAOYSA-N 0 0 332.212 2.811 50 30 EFEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC#N ZINC000002863779 471425354 /nfs/dbraw/zinc/42/53/54/471425354.db2.gz PAXMJVOSFDDVON-IBGZPJMESA-N 0 0 347.374 2.943 50 30 EFEARN C[C@H]1CCc2c(C#N)c(NC(=O)C(=O)NCc3ccco3)sc2C1 ZINC000002882204 471426083 /nfs/dbraw/zinc/42/60/83/471426083.db2.gz WUKRIAWNKPTBKN-JTQLQIEISA-N 0 0 343.408 2.592 50 30 aggregator EFEARN O=c1n(C[C@@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H]1CO1 ZINC000003122841 471433305 /nfs/dbraw/zinc/43/33/05/471433305.db2.gz VITLEIWKDUORIO-QZTJIDSGSA-N 0 0 348.402 2.781 50 30 EFEARN CON=CNc1nc2nccc([C@H](C)Oc3cccc(C)c3)n2n1 ZINC000003134401 471433470 /nfs/dbraw/zinc/43/34/70/471433470.db2.gz SQQBPGSAEPIFNI-LBPRGKRZSA-N 0 0 326.360 2.574 50 30 EFEARN CC(=O)c1ccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000003350981 471443534 /nfs/dbraw/zinc/44/35/34/471443534.db2.gz NOGXFMCGGRRQGI-UHFFFAOYSA-N 0 0 333.391 2.723 50 30 EFEARN C=CCON1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000004092579 471459581 /nfs/dbraw/zinc/45/95/81/471459581.db2.gz RBLWRYYMFWBHIM-BTRQGYIVSA-N 0 0 331.371 2.996 50 30 EFEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCOCC2)c1CCC#N ZINC000004114920 471459845 /nfs/dbraw/zinc/45/98/45/471459845.db2.gz APEATUFBGRYWLV-UHFFFAOYSA-N 0 0 345.406 2.960 50 30 EFEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1cccnc1 ZINC000004570738 471469929 /nfs/dbraw/zinc/46/99/29/471469929.db2.gz OUZBABWDGZRLAY-UHFFFAOYSA-N 0 0 333.775 2.756 50 30 EFEARN COc1ccc(OC)c(/C=N\N2CCN(c3ccccc3)CC2)c1 ZINC000005009122 471482811 /nfs/dbraw/zinc/48/28/11/471482811.db2.gz AVOXTVVPFIIDCW-HKWRFOASSA-N 0 0 325.412 2.860 50 30 EFEARN COc1ccc(/C=N/n2cnnc2)cc1CSc1ccccn1 ZINC000005090847 471487110 /nfs/dbraw/zinc/48/71/10/471487110.db2.gz GEECMCNKIWUESX-AWQFTUOYSA-N 0 0 325.397 2.856 50 30 EFEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O ZINC000005180213 471489124 /nfs/dbraw/zinc/48/91/24/471489124.db2.gz QYMNFIRTKKPNBR-NVNXTCNLSA-N 0 0 334.324 2.780 50 30 EFEARN C=C(O)c1cccc(-n2cc(O)c(-c3nc4ccc(C)cc4[nH]3)c2N)c1 ZINC000005182823 471489186 /nfs/dbraw/zinc/48/91/86/471489186.db2.gz YVDNNIOLYWSECP-UHFFFAOYSA-N 0 0 346.390 2.791 50 30 EFEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21 ZINC000005245296 471493813 /nfs/dbraw/zinc/49/38/13/471493813.db2.gz DCSPFKRJPMATFO-KRWDZBQOSA-N 0 0 331.755 2.926 50 30 EFEARN O=[N+]([O-])c1cc2c(cc1C=NN=c1[nH]c3ccccc3[nH]1)OCO2 ZINC000005615217 471514283 /nfs/dbraw/zinc/51/42/83/471514283.db2.gz CKBVNTGNDUIHKW-FRKPEAEDSA-N 0 0 325.284 2.646 50 30 EFEARN COc1cc(OC)cc(C(=O)[C@H]2O[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000006453620 471545222 /nfs/dbraw/zinc/54/52/22/471545222.db2.gz IJQCFXVZGJBTKN-QZTJIDSGSA-N 0 0 328.320 2.755 50 30 EFEARN COc1cc(C(=O)/C=C/c2c(Br)cnn2C)ccc1O ZINC000006790312 471570055 /nfs/dbraw/zinc/57/00/55/471570055.db2.gz ZXCZOZZXSXKXJJ-GQCTYLIASA-N 0 0 337.173 2.793 50 30 EFEARN COc1cc(/C=C/c2nc(C#N)c(N(C)C)o2)cc(OC)c1OC ZINC000008374352 471684961 /nfs/dbraw/zinc/68/49/61/471684961.db2.gz RCNQOWIGFMDBJU-VOTSOKGWSA-N 0 0 329.356 2.808 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 ZINC000008549991 471694232 /nfs/dbraw/zinc/69/42/32/471694232.db2.gz CLFLPEGTLUVIAT-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN C=CCNC(=O)c1c2c(sc1NC(=O)c1csnn1)CCCC2 ZINC000009250911 471712174 /nfs/dbraw/zinc/71/21/74/471712174.db2.gz BFTJFBNRWBCOKV-UHFFFAOYSA-N 0 0 348.453 2.647 50 30 EFEARN COc1ccccc1/C=C1/C(=O)c2ccccc2S(=O)(=O)N1C ZINC000009575848 471718473 /nfs/dbraw/zinc/71/84/73/471718473.db2.gz ZDYFFOHIMXBYOX-KAMYIIQDSA-N 0 0 329.377 2.553 50 30 EFEARN C=CCc1cccc2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c(=O)oc21 ZINC000011565756 471754430 /nfs/dbraw/zinc/75/44/30/471754430.db2.gz HCZBNNXBJCJAER-CHWSQXEVSA-N 0 0 327.380 2.771 50 30 EFEARN CCNC(=S)N=NCc1cc(Br)c(O)c(OCC)c1 ZINC000012635660 471787328 /nfs/dbraw/zinc/78/73/28/471787328.db2.gz QPFMRLKMEXWALV-CHHVJCJISA-N 0 0 346.250 2.783 50 30 EFEARN Cn1nc(C(F)(F)F)c(C#N)c1OC(=O)c1c(F)cccc1F ZINC000012955697 471807775 /nfs/dbraw/zinc/80/77/75/471807775.db2.gz XRQJQBGBXNMQDJ-UHFFFAOYSA-N 0 0 331.200 2.808 50 30 EFEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1 ZINC000013004935 471812371 /nfs/dbraw/zinc/81/23/71/471812371.db2.gz HXJYCZUTLZCWES-KRWDZBQOSA-N 0 0 337.375 2.566 50 30 EFEARN CC/N=C1/SC(CC(=O)N[C@H](C)c2ccccc2)C(=O)N1CC ZINC000013482132 471830489 /nfs/dbraw/zinc/83/04/89/471830489.db2.gz AMSMDYHRNCZFJL-ZQXLEQPTSA-N 0 0 333.457 2.594 50 30 EFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(Cl)c1 ZINC000013519313 471832559 /nfs/dbraw/zinc/83/25/59/471832559.db2.gz JHHBTHAUHPMWAV-BCQZVRRWSA-N 0 0 347.798 2.596 50 30 EFEARN Cc1nc(C2=C(N)N(c3ccc(N(C)C)cc3)CC2=O)sc1C ZINC000013730047 471841310 /nfs/dbraw/zinc/84/13/10/471841310.db2.gz GKBTVGRDBWVONE-UHFFFAOYSA-N 0 0 328.441 2.543 50 30 EFEARN COc1ccc([C@@H]2C(C(C)=O)C(C)=Nc3nc(SC)nn32)cc1 ZINC000015016914 471885869 /nfs/dbraw/zinc/88/58/69/471885869.db2.gz MBWDDCVVWMIYDH-CQSZACIVSA-N 0 0 330.413 2.887 50 30 EFEARN C=CCC(=O)N1CC[C@@]2(C1)CCCN(Cc1ccccc1F)C2=O ZINC000015070545 471887748 /nfs/dbraw/zinc/88/77/48/471887748.db2.gz STROWUKDXYMDOM-LJQANCHMSA-N 0 0 330.403 2.743 50 30 EFEARN COc1ccc(OCC#CCN2CCN(c3ccccc3)CC2)cc1 ZINC000016285905 471929241 /nfs/dbraw/zinc/92/92/41/471929241.db2.gz RPSNLKJYEINHMZ-UHFFFAOYSA-N 0 0 336.435 2.900 50 30 EFEARN COC(=O)COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 ZINC000016960169 471952160 /nfs/dbraw/zinc/95/21/60/471952160.db2.gz PPAFXUGHFAYDMW-MFOYZWKCSA-N 0 0 340.331 2.863 50 30 biogenic EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(F)cc2)cc1 ZINC000016976570 471953146 /nfs/dbraw/zinc/95/31/46/471953146.db2.gz ZOCJGFSHYFFSTH-OAHLLOKOSA-N 0 0 327.311 2.700 50 30 EFEARN COc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccccc2)S1 ZINC000018209034 471972646 /nfs/dbraw/zinc/97/26/46/471972646.db2.gz KDMKCGBLJQDSSF-QUYZQLMHSA-N 0 0 339.420 2.859 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccccc2[N+](=O)[O-])C1 ZINC000018249677 471974473 /nfs/dbraw/zinc/97/44/73/471974473.db2.gz HSJGGAYRQSYATN-OAHLLOKOSA-N 0 0 339.355 2.844 50 30 EFEARN COCc1cc(C)nc(N=NCc2ccc(NC(C)=O)cc2)c1C#N ZINC000033686158 471985783 /nfs/dbraw/zinc/98/57/83/471985783.db2.gz ZWGUSYPXBXVGBQ-KEBDBYFISA-N 0 0 337.383 2.813 50 30 EFEARN CCOC(=O)c1cc(C#N)c(N2CCOCC2)nc1-c1ccccc1 ZINC000020365505 471988997 /nfs/dbraw/zinc/98/89/97/471988997.db2.gz QAZAUHUQNOQNDX-UHFFFAOYSA-N 0 0 337.379 2.634 50 30 EFEARN COc1ccc(CC2(CO)CCN(c3cc(C#N)ccn3)CC2)cc1 ZINC000067676354 472070116 /nfs/dbraw/zinc/07/01/16/472070116.db2.gz LTGCMVQGZLMGJU-UHFFFAOYSA-N 0 0 337.423 2.783 50 30 EFEARN Cc1cc(C)c(C#N)c(N2CCC3(CC2)CCC(=O)N(C)CC3)n1 ZINC000067787534 472089326 /nfs/dbraw/zinc/08/93/26/472089326.db2.gz UWLSUIAMIBUGIZ-UHFFFAOYSA-N 0 0 326.444 2.799 50 30 EFEARN COc1ccc([C@H](C#N)C(=O)c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000085409895 472245668 /nfs/dbraw/zinc/24/56/68/472245668.db2.gz LDPXJLFKJXSYAO-HNNXBMFYSA-N 0 0 339.347 2.965 50 30 EFEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1cc(O)c(O)c(OC)c1)C2 ZINC000085875512 472269508 /nfs/dbraw/zinc/26/95/08/472269508.db2.gz ALKWQYOVOSVLCN-QCDXTXTGSA-N 0 0 342.347 2.946 50 30 biogenic EFEARN CCCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000086013180 472272385 /nfs/dbraw/zinc/27/23/85/472272385.db2.gz YGYWXJBHSBZDDQ-HNNXBMFYSA-N 0 0 332.400 2.815 50 30 aggregator EFEARN O=C1c2ccccc2C2=NC(=S)N[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000100222886 472526591 /nfs/dbraw/zinc/52/65/91/472526591.db2.gz YRBGHTMLXLCSEN-AWEZNQCLSA-N 0 0 337.360 2.721 50 30 EFEARN CCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@H]2c1ccc(C#N)cc1 ZINC000071280228 472546533 /nfs/dbraw/zinc/54/65/33/472546533.db2.gz CCVKEDICCMTASP-AWEZNQCLSA-N 0 0 338.367 2.750 50 30 EFEARN COc1ncc(-c2cc(-c3c(F)cccc3F)nc(N)c2C#N)cn1 ZINC000071614223 472553473 /nfs/dbraw/zinc/55/34/73/472553473.db2.gz DSSRKRRRWPZYIW-UHFFFAOYSA-N 0 0 339.305 2.946 50 30 EFEARN C=CCn1c2ccccc2nc1CN1CCC[C@H](N2CCCC2=O)C1 ZINC000071714768 472556569 /nfs/dbraw/zinc/55/65/69/472556569.db2.gz TWOJIAVPQKGEBI-INIZCTEOSA-N 0 0 338.455 2.809 50 30 EFEARN Cc1nn(CCO)cc1-c1cc(C2CCCCC2)nc(N)c1C#N ZINC000071750067 472558611 /nfs/dbraw/zinc/55/86/11/472558611.db2.gz DDGZWQPRMAWGLI-UHFFFAOYSA-N 0 0 325.416 2.747 50 30 EFEARN Cc1n[nH]c(C)c1-c1cc(-c2ccc3c(c2)OCO3)c(C#N)c(N)n1 ZINC000071765552 472562479 /nfs/dbraw/zinc/56/24/79/472562479.db2.gz IEFLSHHNHVJSFH-UHFFFAOYSA-N 0 0 333.351 2.938 50 30 EFEARN CC(C)(C)C(=O)O[C@@H]1C[C@H]2C=C[C@H]3[C@H](CCO)[C@H](C=O)C[C@H]3[C@@H]2C1 ZINC000071786724 472563931 /nfs/dbraw/zinc/56/39/31/472563931.db2.gz ANIOLKUWBXBYKB-GFNSITTLSA-N 0 0 334.456 2.990 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102439451 472577260 /nfs/dbraw/zinc/57/72/60/472577260.db2.gz HYVNDSXXRGYHRH-RBFDBLARSA-N 0 0 326.327 2.705 50 30 EFEARN N#Cc1c(N)nc2c(c1-c1ccc(-c3cc[nH]n3)o1)N1CCC2CC1 ZINC000102688914 472588361 /nfs/dbraw/zinc/58/83/61/472588361.db2.gz YGDASTYPKUSVGE-UHFFFAOYSA-N 0 0 332.367 2.883 50 30 EFEARN COC(=O)C(=CNc1ccc2c(c1)OCO2)C(=O)c1ccccc1 ZINC000102921737 472600429 /nfs/dbraw/zinc/60/04/29/472600429.db2.gz FCGNBFLOUCIFQV-UVTDQMKNSA-N 0 0 325.320 2.767 50 30 EFEARN CCNc1sc(C(=O)c2ccc(OC)c(OC)c2)c(N)c1C#N ZINC000059606787 472626465 /nfs/dbraw/zinc/62/64/65/472626465.db2.gz IPAKFDQUTPYJQU-UHFFFAOYSA-N 0 0 331.397 2.882 50 30 EFEARN N#Cc1ccnc(N2CCC[C@H](c3nccn3Cc3ccncc3)C2)c1 ZINC000091350650 472759247 /nfs/dbraw/zinc/75/92/47/472759247.db2.gz YFKOGQPPVSPQLL-SFHVURJKSA-N 0 0 344.422 2.977 50 30 EFEARN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](CCC(=O)NCc2ccc(C)cc2)C1 ZINC000091365199 472760201 /nfs/dbraw/zinc/76/02/01/472760201.db2.gz BQGILDWJUSBMJO-HXUWFJFHSA-N 0 0 344.455 2.744 50 30 EFEARN C=CC[C@@]1(C(=O)[O-])CCC[N@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091536847 472776151 /nfs/dbraw/zinc/77/61/51/472776151.db2.gz AERZYUBOEBDUQS-LJQANCHMSA-N 0 0 348.418 2.575 50 30 EFEARN C=CCN(Cc1ccco1)C(=O)c1ccc(C)c(N2CCNC2=O)c1 ZINC000065467945 472947875 /nfs/dbraw/zinc/94/78/75/472947875.db2.gz PGPYFKGNDZRPPP-UHFFFAOYSA-N 0 0 339.395 2.946 50 30 EFEARN N#Cc1ccc(NC[C@@H]2CCN(c3ncnc4ccccc43)C2)nc1 ZINC000065474451 472950184 /nfs/dbraw/zinc/95/01/84/472950184.db2.gz YFIRMKNPIBFXOM-HNNXBMFYSA-N 0 0 330.395 2.835 50 30 EFEARN N#Cc1cccnc1NC[C@@H]1CCN(c2ncnc3ccccc32)C1 ZINC000065474192 472950602 /nfs/dbraw/zinc/95/06/02/472950602.db2.gz XAVXYIRZKHLDPD-AWEZNQCLSA-N 0 0 330.395 2.835 50 30 EFEARN CCCCc1nc(CN2CC[C@H](CNc3ncccc3C#N)C2)no1 ZINC000065496621 472957412 /nfs/dbraw/zinc/95/74/12/472957412.db2.gz RPQUXKXWAGTXNS-CQSZACIVSA-N 0 0 340.431 2.613 50 30 EFEARN Cn1c(CN2CC[C@@H](CNc3ncccc3C#N)C2)nc2ccccc21 ZINC000065512178 472961020 /nfs/dbraw/zinc/96/10/20/472961020.db2.gz QOMYOMSMEZTTII-HNNXBMFYSA-N 0 0 346.438 2.774 50 30 EFEARN COc1ccc(C(=O)[C@H](C#N)c2cc3c(c(OC)c2)OCO3)cc1 ZINC000066091387 473044646 /nfs/dbraw/zinc/04/46/46/473044646.db2.gz ZYBVECSLEHAFHK-CQSZACIVSA-N 0 0 325.320 2.923 50 30 EFEARN O=C(NCC#CCN1CCc2ccccc2C1)NCc1cccs1 ZINC000075165063 473144130 /nfs/dbraw/zinc/14/41/30/473144130.db2.gz XFWIVLNVJCFPQC-UHFFFAOYSA-N 0 0 339.464 2.609 50 30 EFEARN C[C@H](Cc1cnccn1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000219986323 474150657 /nfs/dbraw/zinc/15/06/57/474150657.db2.gz XFOAYFXCXZPQQB-CQSZACIVSA-N 0 0 335.407 2.731 50 30 EFEARN N#Cc1ccc(NC[C@@H]2CC[N@@H+](C[C@@H](O)c3ccccc3F)C2)nc1 ZINC000222201205 474166034 /nfs/dbraw/zinc/16/60/34/474166034.db2.gz PAMYFXQIUZNARL-MAUKXSAKSA-N 0 0 340.402 2.560 50 30 EFEARN C=CCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)C(=O)NC1=S ZINC000225649632 474231778 /nfs/dbraw/zinc/23/17/78/474231778.db2.gz CMDDWRGFXBELNW-VQHVLOKHSA-N 0 0 341.219 2.806 50 30 EFEARN Cc1oc(NC(=O)[C@@H](C)N2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220512 474250667 /nfs/dbraw/zinc/25/06/67/474250667.db2.gz RAGPDDWRNSKHKR-TZMCWYRMSA-N 0 0 341.415 2.698 50 30 EFEARN COc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1OC ZINC000238900193 474542588 /nfs/dbraw/zinc/54/25/88/474542588.db2.gz HWZLCXFEKXKQPV-UHFFFAOYSA-N 0 0 339.439 2.856 50 30 EFEARN CC(=NN1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000243919552 474564100 /nfs/dbraw/zinc/56/41/00/474564100.db2.gz BOVGZURAPAKBLH-UHFFFAOYSA-N 0 0 325.372 2.536 50 30 EFEARN Cc1nc(N[C@@H](c2cnn(C)c2)[C@H]2C[C@@H](O)C2)c(C#N)c(C)c1C ZINC000252570559 474697887 /nfs/dbraw/zinc/69/78/87/474697887.db2.gz WTYNQUDGDBZBBW-UKPHBRMFSA-N 0 0 325.416 2.536 50 30 EFEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@H](O)CO ZINC000257346287 474965003 /nfs/dbraw/zinc/96/50/03/474965003.db2.gz XNFSGLNHLVHCFT-PRDKCSMWSA-N 0 0 348.483 2.603 50 30 EFEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21OCC1=O ZINC000257356878 474966730 /nfs/dbraw/zinc/96/67/30/474966730.db2.gz KVTUNQQLGNXYMG-LRIWQSHXSA-N 0 0 344.451 2.827 50 30 EFEARN C=CCN1C[C@@H](C)N(C(=O)Nc2cc(C(=O)OC)ccc2C)C[C@H]1C ZINC000299765746 476152608 /nfs/dbraw/zinc/15/26/08/476152608.db2.gz QUPYGIUSELEJJE-HUUCEWRRSA-N 0 0 345.443 2.894 50 30 EFEARN C[C@H](CC#Cc1cccnc1)OC(=O)CN1CCCCCCC1=O ZINC000585136111 479296523 /nfs/dbraw/zinc/29/65/23/479296523.db2.gz QTNLIVSMYSYJNX-MRXNPFEDSA-N 0 0 328.412 2.548 50 30 EFEARN COc1cc(/C=C/C(=O)c2ncc(Cl)n2C)cc(OC)c1OC ZINC000585136053 479296919 /nfs/dbraw/zinc/29/69/19/479296919.db2.gz NZGCZBUUAPQKOX-AATRIKPKSA-N 0 0 336.775 2.995 50 30 EFEARN Cc1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)s1 ZINC000005626024 518188217 /nfs/dbraw/zinc/18/82/17/518188217.db2.gz SDDDYVCZSFERLY-VIZOYTHASA-N 0 0 330.442 2.698 50 30 EFEARN CC(=O)[C@H](OC1=CC(=O)C[C@H](c2ccccc2)C1)C(=O)OC(C)C ZINC000100161778 518219959 /nfs/dbraw/zinc/21/99/59/518219959.db2.gz QEAFHWWVECLYFF-YJBOKZPZSA-N 0 0 330.380 2.943 50 30 EFEARN C=CCCC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cccn2)c1 ZINC000011711894 518691958 /nfs/dbraw/zinc/69/19/58/518691958.db2.gz FWNNMRRARPSWQH-KRWDZBQOSA-N 0 0 338.411 2.768 50 30 EFEARN C=CCCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 ZINC000011873276 518696668 /nfs/dbraw/zinc/69/66/68/518696668.db2.gz QFKYSVYYKXQXCR-ZDUSSCGKSA-N 0 0 340.345 2.889 50 30 EFEARN C=CCN(CC#Cc1ccccc1)C(=O)[C@H]1COc2ccccc2O1 ZINC000055393726 518744545 /nfs/dbraw/zinc/74/45/45/518744545.db2.gz APPPWHWORGYPDL-HXUWFJFHSA-N 0 0 333.387 2.893 50 30 EFEARN C=CCN(Cc1cccc(OC)c1)C(=O)CN(C)Cc1cccnc1 ZINC000055357782 518784064 /nfs/dbraw/zinc/78/40/64/518784064.db2.gz KFCNXUPQRPELLI-UHFFFAOYSA-N 0 0 339.439 2.737 50 30 EFEARN C=CCOC(=O)c1cc(C(=O)OCC=C)cc(C(=O)OCC=C)c1 ZINC000002166872 518977819 /nfs/dbraw/zinc/97/78/19/518977819.db2.gz VOSUIKFOFHZNED-UHFFFAOYSA-N 0 0 330.336 2.715 50 30 EFEARN C=CCOc1ccc(C=C2NC(C)=C(C(=O)OCC)C2=O)cc1OC ZINC000004094864 519012707 /nfs/dbraw/zinc/01/27/07/519012707.db2.gz SIKXAFXOMRZIQE-GXDHUFHOSA-N 0 0 343.379 2.610 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C)cc1 ZINC000000273493 519368444 /nfs/dbraw/zinc/36/84/44/519368444.db2.gz VLADHYIARKSFHO-QGZVFWFLSA-N 0 0 339.395 2.566 50 30 EFEARN COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1F ZINC000000459802 522004395 /nfs/dbraw/zinc/00/43/95/522004395.db2.gz CIKDICZVAPLCTO-ZVBGSRNCSA-N 0 0 326.331 2.887 50 30 EFEARN C[C@@H]1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)C[C@@H](C)O1 ZINC000004272480 524800989 /nfs/dbraw/zinc/80/09/89/524800989.db2.gz MLAAEAFKZWEGFN-ZIAGYGMSSA-N 0 0 343.452 2.893 50 30 EFEARN Cc1cc(=NN=Cc2cccc(Cl)c2)nc(N2CCOCC2)[nH]1 ZINC000004856515 525044011 /nfs/dbraw/zinc/04/40/11/525044011.db2.gz TXCGHYPGAKPLFT-WOJGMQOQSA-N 0 0 331.807 2.721 50 30 EFEARN Cc1ccc(SCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005047631 525650622 /nfs/dbraw/zinc/65/06/22/525650622.db2.gz ILSORKNJCGIWAZ-UHFFFAOYSA-N 0 0 345.380 2.859 50 30 EFEARN N=C(NOC(=O)Cc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005044333 526809527 /nfs/dbraw/zinc/80/95/27/526809527.db2.gz FBWAHVHVUBYOLJ-UHFFFAOYSA-N 0 0 333.731 2.654 50 30 EFEARN C=CCCC(=O)NCc1nnc(SCc2ccc(F)cc2)n1C ZINC000012218490 527075048 /nfs/dbraw/zinc/07/50/48/527075048.db2.gz BJHCUCPWWHKJSI-UHFFFAOYSA-N 0 0 334.420 2.829 50 30 EFEARN O=C(Nc1cccnc1)C(N=Nc1cccnc1)C(=O)c1ccccc1 ZINC000012512621 527441509 /nfs/dbraw/zinc/44/15/09/527441509.db2.gz NOTJDNQDTTUMLS-JJIBRWJFSA-N 0 0 345.362 2.766 50 30 EFEARN OCCSc1nc2ccccc2nc1N=NCc1ccccc1O ZINC000004648805 527559400 /nfs/dbraw/zinc/55/94/00/527559400.db2.gz WUVZKDHGNHKSOL-WOJGMQOQSA-N 0 0 340.408 2.866 50 30 EFEARN COc1cc(C=NN2CCN(Cc3ccccc3)CC2)ccc1O ZINC000245298236 536722059 /nfs/dbraw/zinc/72/20/59/536722059.db2.gz YQSUJZQWPPACLY-UHFFFAOYSA-N 0 0 325.412 2.553 50 30 EFEARN C#CC1(O)CCN(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)CC1 ZINC000685943443 550197277 /nfs/dbraw/zinc/19/72/77/550197277.db2.gz PNTKTMVGLYDKEN-UHFFFAOYSA-N 0 0 341.455 2.915 50 30 EFEARN c1ccc([Si](c2ccccc2)(c2ccccc2)[C@H]2C[C@@]23CO3)cc1 ZINC000169833385 564076395 /nfs/dbraw/zinc/07/63/95/564076395.db2.gz KKZITRSIIVACAG-FCHUYYIVSA-N 0 0 328.487 2.700 50 30 EFEARN N#Cc1ccccc1C(=O)N1CCCN(C(=O)C2CCCCC2)CC1 ZINC001772713000 1249301830 /nfs/dbraw/zinc/30/18/30/1249301830.db2.gz YIQLKEYQRWAVSD-UHFFFAOYSA-N 0 0 339.439 2.813 50 30 EFEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000106461671 1249440586 /nfs/dbraw/zinc/44/05/86/1249440586.db2.gz FAENDCXYENSDOX-MOKGIYGOSA-N 0 0 338.363 2.575 50 30 EFEARN CNC(=O)Cc1nc(-c2c(C)noc2C)cc(-c2ccc(C#N)cc2)n1 ZINC000823825757 1265457461 /nfs/dbraw/zinc/45/74/61/1265457461.db2.gz UNKHEVKORZOPTO-UHFFFAOYSA-N 0 0 347.378 2.576 50 30 EFEARN N#Cc1cccc(C(=O)N2CC[C@@H](Oc3cnc4ccccc4n3)C2)c1 ZINC000618255646 1263285817 /nfs/dbraw/zinc/28/58/17/1263285817.db2.gz UXNWXCLYWYPUIJ-MRXNPFEDSA-N 0 0 344.374 2.795 50 30 EFEARN C=CCOc1cccc(C(=O)NCc2nnc(-c3ccccc3)[nH]2)c1 ZINC000820494544 1264777230 /nfs/dbraw/zinc/77/72/30/1264777230.db2.gz MXNHJNOWNQKPKE-UHFFFAOYSA-N 0 0 334.379 2.967 50 30 EFEARN CN(Cc1cc(C#CCO)cs1)Cc1nnc(-c2ccccc2)o1 ZINC000828644660 1267855981 /nfs/dbraw/zinc/85/59/81/1267855981.db2.gz UFJAFFLYCPSTQT-UHFFFAOYSA-N 0 0 339.420 2.774 50 30 EFEARN CC#CC(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 ZINC000012591790 1276703524 /nfs/dbraw/zinc/70/35/24/1276703524.db2.gz KCQDKCSRJDEZNN-HNNXBMFYSA-N 0 0 346.858 2.998 50 30 EFEARN CC(C[C@@]1(O)C(=O)Nc2ccccc21)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000005289594 1279610987 /nfs/dbraw/zinc/61/09/87/1279610987.db2.gz YXZFQRVVVRVMFZ-WAKXPGHKSA-N 0 0 340.339 2.613 50 30 EFEARN Cc1ccc(S[C@H](C)C(=O)N2CCCn3nc(C#N)cc3C2)cc1 ZINC000952861046 1284880772 /nfs/dbraw/zinc/88/07/72/1284880772.db2.gz 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COc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1Cl ZINC000005001087 201632891 /nfs/dbraw/zinc/63/28/91/201632891.db2.gz OKJOEXYPZDXLJZ-UHFFFAOYSA-N 0 0 345.786 2.638 50 30 EFEARN Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N ZINC000005557491 201655742 /nfs/dbraw/zinc/65/57/42/201655742.db2.gz TXNPSPGFEFUFHZ-UHFFFAOYSA-N 0 0 345.196 2.982 50 30 EFEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)CCc2ccccc2)n1 ZINC000006669569 201690189 /nfs/dbraw/zinc/69/01/89/201690189.db2.gz KRKDXNVKBUCSAJ-UHFFFAOYSA-N 0 0 346.394 2.722 50 30 EFEARN CCOC(=O)Oc1c(I)cc(C#N)cc1OC ZINC000006702654 201690943 /nfs/dbraw/zinc/69/09/43/201690943.db2.gz ISYYGEFCECCFSU-UHFFFAOYSA-N 0 0 347.108 2.707 50 30 EFEARN COc1cccc(-n2cc([C@H](C)NC(=O)c3ccc(C#N)nc3)cn2)c1 ZINC000244691028 243058405 /nfs/dbraw/zinc/05/84/05/243058405.db2.gz JBJOBQWJOJTKII-ZDUSSCGKSA-N 0 0 347.378 2.639 50 30 EFEARN C=C(C)C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(C)cc32)CC1 ZINC000020736651 212167338 /nfs/dbraw/zinc/16/73/38/212167338.db2.gz WQMAKSQIBGDYDO-GOSISDBHSA-N 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/nfs/dbraw/zinc/10/64/40/203106440.db2.gz KUXXNCALPSVYRK-SFHVURJKSA-N 0 0 334.423 2.971 50 30 EFEARN CCCNc1ncc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cn1 ZINC000071755141 203107951 /nfs/dbraw/zinc/10/79/51/203107951.db2.gz CFBDEZUESFSQNJ-UHFFFAOYSA-N 0 0 348.414 2.821 50 30 EFEARN CC[C@H](C)Sc1ncc(-c2c(C#N)c(N)nc3c2COCC3)cn1 ZINC000071760183 203109091 /nfs/dbraw/zinc/10/90/91/203109091.db2.gz KAACITAIZLIKNX-JTQLQIEISA-N 0 0 341.440 2.956 50 30 EFEARN N#Cc1cc(F)cc(C(=O)N[C@H]2CC(=O)N(CC3CCCCC3)C2)c1 ZINC000072148515 203171433 /nfs/dbraw/zinc/17/14/33/203171433.db2.gz LMSOBEGDEBHEQD-KRWDZBQOSA-N 0 0 343.402 2.608 50 30 EFEARN COc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2C)[C@@H](C)C1 ZINC000072151010 203173665 /nfs/dbraw/zinc/17/36/65/203173665.db2.gz LYAWQQOLLNTFSI-HNNXBMFYSA-N 0 0 338.455 2.925 50 30 EFEARN CSCCCN1C(=O)CC[C@H]2CN(c3cc(C#N)ccn3)CC[C@H]21 ZINC000072473072 203231117 /nfs/dbraw/zinc/23/11/17/203231117.db2.gz QZGWITCITRRJQS-JKSUJKDBSA-N 0 0 344.484 2.524 50 30 EFEARN C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O ZINC000073311685 203262606 /nfs/dbraw/zinc/26/26/06/203262606.db2.gz GDYIQUFNICPYHF-GOSISDBHSA-N 0 0 347.436 2.595 50 30 EFEARN N#Cc1cccnc1N1CCN(C(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000075996613 203329283 /nfs/dbraw/zinc/32/92/83/203329283.db2.gz DSKZKYXVFOSDCP-UHFFFAOYSA-N 0 0 347.422 2.796 50 30 EFEARN Cc1nc(CCn2ccnc2-c2ccc(C#CC(C)(C)O)s2)no1 ZINC000077459817 216910494 /nfs/dbraw/zinc/91/04/94/216910494.db2.gz XLNQCXMVEGTYHE-UHFFFAOYSA-N 0 0 342.424 2.668 50 30 EFEARN CCN(Cc1ccc(-c2ccccc2C#N)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000077470239 203390397 /nfs/dbraw/zinc/39/03/97/203390397.db2.gz AOUIQMLTEOXXEX-OAHLLOKOSA-N 0 0 344.436 2.827 50 30 EFEARN CCOC(=O)[C@H](NC(=S)N/N=C/c1ccccc1)c1ccccc1 ZINC000096346059 203890116 /nfs/dbraw/zinc/89/01/16/203890116.db2.gz QVWYDUULFLZKMF-CXDFQFJYSA-N 0 0 341.436 2.789 50 30 EFEARN O=[N+]([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 ZINC000100031017 203988465 /nfs/dbraw/zinc/98/84/65/203988465.db2.gz CEDVTDLVLVWIFM-WUXMJOGZSA-N 0 0 337.273 2.919 50 30 EFEARN O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100418189 203993639 /nfs/dbraw/zinc/99/36/39/203993639.db2.gz CXBKRNMOWLQZSD-SECBINFHSA-N 0 0 336.750 2.561 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102585344 204041730 /nfs/dbraw/zinc/04/17/30/204041730.db2.gz IXOPVOAXFHICOA-IDTYTIONSA-N 0 0 338.319 2.646 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 ZINC000102804468 204050140 /nfs/dbraw/zinc/05/01/40/204050140.db2.gz DHYIKFDZABNONX-IBOXJLQUSA-N 0 0 341.363 2.656 50 30 EFEARN C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000015074168 211798964 /nfs/dbraw/zinc/79/89/64/211798964.db2.gz VCWCZCANZVXVRI-QGZVFWFLSA-N 0 0 344.430 2.807 50 30 EFEARN C=CCNC(=O)[C@H]1Cc2nc(NC(=O)C[C@@H](C)CC)sc2C(=O)C1 ZINC000014987829 211785081 /nfs/dbraw/zinc/78/50/81/211785081.db2.gz ZPWQSAMLONNIBB-QWRGUYRKSA-N 0 0 349.456 2.565 50 30 EFEARN CCCn1c(=O)nc2ccccc2c1NC(=O)Nc1ccccc1C#N ZINC000101113556 206268371 /nfs/dbraw/zinc/26/83/71/206268371.db2.gz IGSWTOGOZVJLPT-HAVVHWLPSA-N 0 0 347.378 2.744 50 30 EFEARN N#CC1(c2ccccc2)CCN(C(=O)NCc2nccs2)CC1 ZINC000426506530 247288953 /nfs/dbraw/zinc/28/89/53/247288953.db2.gz BYSHZCHSACNLPE-UHFFFAOYSA-N 0 0 326.425 2.910 50 30 EFEARN N#Cc1ccccc1-c1ccc(C(=O)NCCN2CCCOC2=O)cc1 ZINC000426506828 247290104 /nfs/dbraw/zinc/29/01/04/247290104.db2.gz OVRXIFBYYIPIDR-UHFFFAOYSA-N 0 0 349.390 2.797 50 30 EFEARN Cn1c2ccccc2s/c1=N\N=C/c1ccccc1OCCO ZINC000013228352 211538088 /nfs/dbraw/zinc/53/80/88/211538088.db2.gz UMKWHIVJKJRBCH-AQHVKWFBSA-N 0 0 327.409 2.546 50 30 EFEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(OC)c1 ZINC000004867756 206500218 /nfs/dbraw/zinc/50/02/18/206500218.db2.gz AAPVOODPJFENKR-UHFFFAOYSA-N 0 0 326.352 2.983 50 30 EFEARN C=CCN1C(=O)/C(=C2\c3cc(OCC)ccc3NC2=O)SC1=S ZINC000012436903 211379940 /nfs/dbraw/zinc/37/99/40/211379940.db2.gz NWUWWDIAKIYDDY-SEYXRHQNSA-N 0 0 346.433 2.795 50 30 EFEARN COc1ccc(OC)c([C@@H]2Nc3nonc3N=C3CCCC(=O)C32)c1 ZINC000012409273 211372474 /nfs/dbraw/zinc/37/24/74/211372474.db2.gz XTALAUKAXHPDLI-HNNXBMFYSA-N 0 0 342.355 2.673 50 30 EFEARN C=CCN1c2cc(NC(=O)c3cccc(OC)c3)ccc2OCC1=O ZINC000012163417 211311017 /nfs/dbraw/zinc/31/10/17/211311017.db2.gz HEHAQHFOCWWMRP-UHFFFAOYSA-N 0 0 338.363 2.859 50 30 EFEARN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2c(CC)nn(C)c2Cl)C1 ZINC000091535615 218019312 /nfs/dbraw/zinc/01/93/12/218019312.db2.gz SDJDPEQDNWHTGB-INIZCTEOSA-N 0 0 325.840 2.879 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)CC(=O)N2 ZINC000011363914 211214026 /nfs/dbraw/zinc/21/40/26/211214026.db2.gz BKNPEQBXNZDSOB-LBPRGKRZSA-N 0 0 343.408 2.531 50 30 EFEARN C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 ZINC000010313912 211163081 /nfs/dbraw/zinc/16/30/81/211163081.db2.gz SYBKOMAFBLQSLU-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN C=CCc1c(C)nc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c1=O ZINC000009095250 211039053 /nfs/dbraw/zinc/03/90/53/211039053.db2.gz MZFQXISJRGRGGC-UHFFFAOYSA-N 0 0 344.846 2.787 50 30 EFEARN C#CCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000008570459 210967210 /nfs/dbraw/zinc/96/72/10/210967210.db2.gz DENSBNOHLAXKIP-UHFFFAOYSA-N 0 0 326.308 2.868 50 30 EFEARN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)NC(=S)N2 ZINC000002601620 296317002 /nfs/dbraw/zinc/31/70/02/296317002.db2.gz BXJMXKODSUWFTQ-CYBMUJFWSA-N 0 0 337.242 2.975 50 30 EFEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)NC(=S)N2 ZINC000002601612 296317089 /nfs/dbraw/zinc/31/70/89/296317089.db2.gz VNSNMWHUKAGNBJ-CYBMUJFWSA-N 0 0 337.242 2.975 50 30 EFEARN COc1cccc([C@H]2Nc3nonc3N=C3CCCC(=O)C32)c1OC ZINC000012388835 207132000 /nfs/dbraw/zinc/13/20/00/207132000.db2.gz CMCLCHGFFDMQDM-CQSZACIVSA-N 0 0 342.355 2.673 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006493596 210641086 /nfs/dbraw/zinc/64/10/86/210641086.db2.gz CXHDXNQKLQHDRJ-HNNXBMFYSA-N 0 0 338.319 2.803 50 30 EFEARN C=CCOC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)nc1C ZINC000005958995 210566348 /nfs/dbraw/zinc/56/63/48/210566348.db2.gz MCLOBZUBOVDRBJ-UHFFFAOYSA-N 0 0 347.352 2.955 50 30 EFEARN O=C1c2ccccc2S(=O)(=O)N/C1=C\c1c(F)cccc1Cl ZINC000009421779 285025578 /nfs/dbraw/zinc/02/55/78/285025578.db2.gz QBLWPXUDDVIQJC-JYRVWZFOSA-N 0 0 337.759 2.995 50 30 EFEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CC3)n2)cc1 ZINC000005611723 210500506 /nfs/dbraw/zinc/50/05/06/210500506.db2.gz FTPFTDYWRHDTIA-UHFFFAOYSA-N 0 0 339.420 3.000 50 30 EFEARN O=C(C=C1NC[C@H]2c3ccccc3CCN2C1=O)c1ccc(F)cc1 ZINC000000036307 208554309 /nfs/dbraw/zinc/55/43/09/208554309.db2.gz LDVIXHLTHSTDLQ-RLGUWMIQSA-N 0 0 336.366 2.622 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 ZINC000004840395 210295373 /nfs/dbraw/zinc/29/53/73/210295373.db2.gz QKNLOKSECWBEEF-UHFFFAOYSA-N 0 0 336.457 2.522 50 30 EFEARN C=C(C)Cn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000004786278 210279149 /nfs/dbraw/zinc/27/91/49/210279149.db2.gz YKKIMQUNXVEDDL-UHFFFAOYSA-N 0 0 336.461 2.672 50 30 EFEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1ccccn1 ZINC000004570741 257951379 /nfs/dbraw/zinc/95/13/79/257951379.db2.gz LMRDPNXXVGPGDH-UHFFFAOYSA-N 0 0 333.775 2.756 50 30 EFEARN CC/N=C1\SC(CC(=O)N[C@@H](C)c2ccccc2)C(=O)N1CC ZINC000095549188 257926716 /nfs/dbraw/zinc/92/67/16/257926716.db2.gz AMSMDYHRNCZFJL-HDUPFGTDSA-N 0 0 333.457 2.594 50 30 EFEARN Cc1cc(C)nc(NC(=N)Nc2ccc(CC(=O)OC(C)C)cc2)n1 ZINC000013124854 258001807 /nfs/dbraw/zinc/00/18/07/258001807.db2.gz OHBHFJWVCSTFER-UHFFFAOYSA-N 0 0 341.415 2.646 50 30 biogenic EFEARN C=CCn1c(SCC(N)=O)nnc1[C@H](C)Oc1ccc(C)cc1C ZINC000017072149 258016611 /nfs/dbraw/zinc/01/66/11/258016611.db2.gz HDDHGXPNLUHKOF-ZDUSSCGKSA-N 0 0 346.456 2.798 50 30 EFEARN N#Cc1ccccc1C(=O)N1CCC(Cc2noc(C3CC3)n2)CC1 ZINC000299783089 258091323 /nfs/dbraw/zinc/09/13/23/258091323.db2.gz XPLZLZGGKXOQFL-UHFFFAOYSA-N 0 0 336.395 2.914 50 30 EFEARN Cn1ncc(/N=C/c2ccccc2F)c1C(=O)NCc1ccco1 ZINC000002798050 258050198 /nfs/dbraw/zinc/05/01/98/258050198.db2.gz ACWAYJPGAZLIHE-DJKKODMXSA-N 0 0 326.331 2.833 50 30 EFEARN CC(C)c1noc(C2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)n1 ZINC000299760410 258077158 /nfs/dbraw/zinc/07/71/58/258077158.db2.gz JTZOSAPRCVUITD-UHFFFAOYSA-N 0 0 340.387 2.871 50 30 EFEARN COc1cc(C(=O)N[C@@H](C#N)C2CCCCC2)cc2c1OCCO2 ZINC000176580856 533543486 /nfs/dbraw/zinc/54/34/86/533543486.db2.gz GNZJUBCEJMJEQL-AWEZNQCLSA-N 0 0 330.384 2.669 50 30 EFEARN N#Cc1c(F)cccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000055231304 132194519 /nfs/dbraw/zinc/19/45/19/132194519.db2.gz QRLFRJXIMHCVKR-UHFFFAOYSA-N 0 0 339.370 2.748 50 30 EFEARN N#Cc1ccnc(N2CCC[C@@](CO)(Cc3ccccc3F)C2)c1 ZINC000067754450 132812680 /nfs/dbraw/zinc/81/26/80/132812680.db2.gz NAKKMVNKZDSXIT-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004488887 292016689 /nfs/dbraw/zinc/01/66/89/292016689.db2.gz LRDAHSGOXMGNIS-ZDUSSCGKSA-N 0 0 327.380 2.720 50 30 EFEARN COC(=O)c1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C#N)cnn32)cc1 ZINC000040284111 292017104 /nfs/dbraw/zinc/01/71/04/292017104.db2.gz LCEQITLMPXXHNT-KRWDZBQOSA-N 0 0 348.362 2.563 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1sccc1C ZINC000002745287 285671624 /nfs/dbraw/zinc/67/16/24/285671624.db2.gz LWSCMNNJVIMFRK-CYBMUJFWSA-N 0 0 333.409 2.911 50 30 EFEARN CCOC(=O)C1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 ZINC000100722567 285672440 /nfs/dbraw/zinc/67/24/40/285672440.db2.gz BJLOFUVMRYGLJT-INIZCTEOSA-N 0 0 346.346 2.616 50 30 EFEARN COC1(OC)[C@H](/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC ZINC000000340834 292128024 /nfs/dbraw/zinc/12/80/24/292128024.db2.gz GYTCFYIQKPCWCT-SIFUEBAJSA-N 0 0 342.395 2.650 50 30 EFEARN Cc1ccc(S(=O)(=O)O[C@H](C#N)c2ccccc2[N+](=O)[O-])cc1 ZINC000002023890 292185286 /nfs/dbraw/zinc/18/52/86/292185286.db2.gz LTPIGNRUKWZMSY-OAHLLOKOSA-N 0 0 332.337 2.873 50 30 EFEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1cccc2ccccc21 ZINC000100501888 544560928 /nfs/dbraw/zinc/56/09/28/544560928.db2.gz MICGTJBJNVCPQC-XLNRJJMWSA-N 0 0 329.363 2.927 50 30 EFEARN CCOc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)cc1 ZINC000004721293 276376620 /nfs/dbraw/zinc/37/66/20/276376620.db2.gz QXLDALLUSTXDEZ-OAHLLOKOSA-N 0 0 328.412 2.885 50 30 EFEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(Br)cc1 ZINC000013122368 276934098 /nfs/dbraw/zinc/93/40/98/276934098.db2.gz KXEGXFPJYMLUGL-ZDUSSCGKSA-N 0 0 333.189 2.919 50 30 EFEARN CNC(=O)N(O)[C@@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004795150 277002976 /nfs/dbraw/zinc/00/29/76/277002976.db2.gz BJUPOYYZMDEACS-DUJAKZANSA-N 0 0 344.487 2.551 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000253499808 277712289 /nfs/dbraw/zinc/71/22/89/277712289.db2.gz ODMURDDTNPVMMD-ITAPTBOFSA-N 0 0 330.468 2.886 50 30 biogenic EFEARN COc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1 ZINC000004188187 277869026 /nfs/dbraw/zinc/86/90/26/277869026.db2.gz VOWGYDYTNATOHX-UHFFFAOYSA-N 0 0 342.267 2.585 50 30 EFEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(Br)cc1 ZINC000013122367 277932270 /nfs/dbraw/zinc/93/22/70/277932270.db2.gz KXEGXFPJYMLUGL-CYBMUJFWSA-N 0 0 333.189 2.919 50 30 EFEARN COc1cccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)c1 ZINC000008844108 278015704 /nfs/dbraw/zinc/01/57/04/278015704.db2.gz NDLLLPLTQMDVKB-UHFFFAOYSA-N 0 0 334.379 2.597 50 30 EFEARN COc1ccccc1NC(=O)c1sc2nc(N)c(C#N)cc2c1N ZINC000018240961 278058139 /nfs/dbraw/zinc/05/81/39/278058139.db2.gz QLMJTGYGIRRMPY-UHFFFAOYSA-N 0 0 339.380 2.593 50 30 EFEARN CSc1nc(N2CCOCC2)c2c(c1C#N)C[C@@H](C(C)C)OC2 ZINC000020190799 278179200 /nfs/dbraw/zinc/17/92/00/278179200.db2.gz LCVOALAXYDXRJH-HNNXBMFYSA-N 0 0 333.457 2.609 50 30 EFEARN CC(=O)OC1CC(C)(C)N(OC(=O)c2ccc(N)cc2)C(C)(C)C1 ZINC000000269191 278218110 /nfs/dbraw/zinc/21/81/10/278218110.db2.gz BVCXOEIOBRWZCA-UHFFFAOYSA-N 0 0 334.416 2.925 50 30 EFEARN Cc1nc2sc3c(c2c(=O)n1N=C1C=CC(=O)C=C1)CCCC3 ZINC000004866115 279145562 /nfs/dbraw/zinc/14/55/62/279145562.db2.gz QGXMDWDESIMBIL-UHFFFAOYSA-N 0 0 325.393 2.544 50 30 EFEARN CCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@@H]2c1ccc(C#N)cc1 ZINC000071280229 279568243 /nfs/dbraw/zinc/56/82/43/279568243.db2.gz CCVKEDICCMTASP-CQSZACIVSA-N 0 0 338.367 2.750 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000018219344 280892311 /nfs/dbraw/zinc/89/23/11/280892311.db2.gz VDAMFCTXJJFANM-HNNXBMFYSA-N 0 0 339.355 2.844 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1ccc(F)cc1 ZINC000004770210 280892992 /nfs/dbraw/zinc/89/29/92/280892992.db2.gz IQLPAPGQEZTDQL-ZDUSSCGKSA-N 0 0 332.331 2.987 50 30 EFEARN C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000253507425 289228434 /nfs/dbraw/zinc/22/84/34/289228434.db2.gz WHBHBVVOGNECLV-OHXCOFTBSA-N 0 0 346.467 2.811 50 30 biogenic EFEARN Cn1c2ccccc2nc1C1=C2NC(=O)c3ccccc3N2CC1=O ZINC000101095110 294188800 /nfs/dbraw/zinc/18/88/00/294188800.db2.gz MNFXATVMNOOQGQ-UHFFFAOYSA-N 0 0 330.347 2.649 50 30 EFEARN COc1ccc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1 ZINC000001429746 295178429 /nfs/dbraw/zinc/17/84/29/295178429.db2.gz IUJJZDHMHDHDOR-AWEZNQCLSA-N 0 0 344.411 2.503 50 30 EFEARN COc1ccc([C@@H]2CC(=O)/C(=C/N(C)C)C(=O)N2C(C)(C)C)cc1 ZINC000100342745 295217807 /nfs/dbraw/zinc/21/78/07/295217807.db2.gz DYWAMRSTRVGYGG-IRVMHKCDSA-N 0 0 330.428 2.782 50 30 EFEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3ncnn32)c(OC)c1 ZINC000022608029 295217857 /nfs/dbraw/zinc/21/78/57/295217857.db2.gz PHGUCKHXFCGNES-DYZYQPBXSA-N 0 0 340.383 2.563 50 30 EFEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000517653 295247172 /nfs/dbraw/zinc/24/71/72/295247172.db2.gz DGUNMASKZLGBBL-GFCCVEGCSA-N 0 0 329.396 2.951 50 30 biogenic EFEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)c1OC ZINC000001429508 295315144 /nfs/dbraw/zinc/31/51/44/295315144.db2.gz DGGXANABHRGTQI-ZDUSSCGKSA-N 0 0 344.411 2.503 50 30 EFEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])c1 ZINC000000051876 295315287 /nfs/dbraw/zinc/31/52/87/295315287.db2.gz VXNWDCQJJOAQAJ-CQSZACIVSA-N 0 0 344.367 2.857 50 30 EFEARN COc1cccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)c1OC ZINC000018195521 295322274 /nfs/dbraw/zinc/32/22/74/295322274.db2.gz FIVYUSRGAXYYHG-ZDUSSCGKSA-N 0 0 341.367 2.697 50 30 EFEARN Cc1cc(C)n(/N=C\c2ccc(Br)cc2)c(=O)c1C#N ZINC000004656795 301236121 /nfs/dbraw/zinc/23/61/21/301236121.db2.gz FNYSLZMBFCYCOZ-NVMNQCDNSA-N 0 0 330.185 2.982 50 30 EFEARN O=C(Cc1cc(F)c(F)cc1F)Nc1n[nH]c([C@@H]2CCCO2)n1 ZINC000095473574 473212041 /nfs/dbraw/zinc/21/20/41/473212041.db2.gz MUNHJVAOSRXPHR-NSHDSACASA-N 0 0 326.278 2.904 50 30 EFEARN Cc1cccc(N2C[C@@H](C)N(C(=O)c3ccc(C#N)cc3)CC2=O)c1 ZINC000082146786 473295720 /nfs/dbraw/zinc/29/57/20/473295720.db2.gz RVRLJGVNIMUEPH-OAHLLOKOSA-N 0 0 333.391 2.744 50 30 EFEARN CCOC(=O)[C@@H](NC(=S)N/N=C/c1ccccc1)c1ccccc1 ZINC000096346061 473377104 /nfs/dbraw/zinc/37/71/04/473377104.db2.gz QVWYDUULFLZKMF-HUCUOGIVSA-N 0 0 341.436 2.789 50 30 EFEARN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000000034866 471318357 /nfs/dbraw/zinc/31/83/57/471318357.db2.gz JJKDBGRWJQFFPS-MRXNPFEDSA-N 0 0 327.336 2.773 50 30 EFEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000000085899 471320394 /nfs/dbraw/zinc/32/03/94/471320394.db2.gz TUHWNZKULWGTIC-LJQANCHMSA-N 0 0 325.339 2.819 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)C(C(=O)OC)=C1C ZINC000000120687 471326178 /nfs/dbraw/zinc/32/61/78/471326178.db2.gz BLAXDRDBRUZGRU-VBKFSLOCSA-N 0 0 326.396 2.611 50 30 EFEARN O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)ccc1O ZINC000000160724 471330552 /nfs/dbraw/zinc/33/05/52/471330552.db2.gz FJJQCLDPXCSCAR-CAOOACKPSA-N 0 0 345.152 2.785 50 30 EFEARN CCN(CC)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000000261170 471341464 /nfs/dbraw/zinc/34/14/64/471341464.db2.gz AVSMOWPJTFYPCJ-CPNJWEJPSA-N 0 0 331.441 2.931 50 30 EFEARN CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000287165 471343774 /nfs/dbraw/zinc/34/37/74/471343774.db2.gz KPXMINXTRXIWEN-MRXNPFEDSA-N 0 0 335.444 2.884 50 30 EFEARN COC(=O)c1ccccc1NC(=O)CO/N=C(/C)c1cccs1 ZINC000000348291 471349101 /nfs/dbraw/zinc/34/91/01/471349101.db2.gz WHGJDTADUATHOX-WQRHYEAKSA-N 0 0 332.381 2.914 50 30 EFEARN N#Cc1ccccc1NC(=O)Cn1cnc2cc(Cl)ccc2c1=O ZINC000000390758 471355165 /nfs/dbraw/zinc/35/51/65/471355165.db2.gz IHLAPTNVUTUVPN-UHFFFAOYSA-N 0 0 338.754 2.560 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000000444747 471360981 /nfs/dbraw/zinc/36/09/81/471360981.db2.gz ZXYSTNUEIZIDIW-UHFFFAOYSA-N 0 0 348.446 2.771 50 30 EFEARN CC(O)=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000000443702 471361141 /nfs/dbraw/zinc/36/11/41/471361141.db2.gz IIQFECOKTTZLRQ-GFCCVEGCSA-N 0 0 345.336 2.540 50 30 EFEARN COc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1 ZINC000000498463 471366520 /nfs/dbraw/zinc/36/65/20/471366520.db2.gz MNGRAYHUNICCON-UDWIEESQSA-N 0 0 337.379 2.949 50 30 EFEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1O ZINC000000561145 471371359 /nfs/dbraw/zinc/37/13/59/471371359.db2.gz XCKIWJQLEIBILD-DEDYPNTBSA-N 0 0 342.395 2.997 50 30 EFEARN COC(=O)c1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1C ZINC000000567425 471371817 /nfs/dbraw/zinc/37/18/17/471371817.db2.gz SVFYREBOFYGZCP-ZVBGSRNCSA-N 0 0 337.383 2.663 50 30 EFEARN c1ccc(CCN2CN=C(Nc3nc4ccccc4s3)NC2)cc1 ZINC000001265992 471384282 /nfs/dbraw/zinc/38/42/82/471384282.db2.gz WZKJVAOLRPOKEG-UHFFFAOYSA-N 0 0 337.452 2.936 50 30 EFEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc1O ZINC000001279787 471385318 /nfs/dbraw/zinc/38/53/18/471385318.db2.gz ALRYTASSMJPOCU-CAOOACKPSA-N 0 0 330.344 2.666 50 30 EFEARN C=CCN1c2ccccc2[C@@](O)([C@H]2CCc3ccccc3C2=O)C1=O ZINC000001320429 471385576 /nfs/dbraw/zinc/38/55/76/471385576.db2.gz UROHUNKSUJESGO-LAUBAEHRSA-N 0 0 333.387 2.852 50 30 EFEARN COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1 ZINC000001396964 471388247 /nfs/dbraw/zinc/38/82/47/471388247.db2.gz QUZGIPCTOCCRNL-LGMDPLHJSA-N 0 0 345.420 2.755 50 30 EFEARN C/C(=N\OCc1ccc([N+](=O)[O-])cc1)c1sc2ncnn2c1C ZINC000001403495 471389540 /nfs/dbraw/zinc/38/95/40/471389540.db2.gz YIDVFEZUHNFUKW-RQZCQDPDSA-N 0 0 331.357 2.948 50 30 EFEARN C=CCOc1c(CNc2ccc(S(N)(=O)=O)cc2)cccc1OC ZINC000002181817 471402848 /nfs/dbraw/zinc/40/28/48/471402848.db2.gz KTIIQMXMFGJINI-UHFFFAOYSA-N 0 0 348.424 2.520 50 30 EFEARN C=CCNc1nc([C@@]2(C)C[C@]3(CC(C)(C)OC3=O)C(=O)O2)cs1 ZINC000002198924 471403259 /nfs/dbraw/zinc/40/32/59/471403259.db2.gz WEJPJKNIRSDDBM-CVEARBPZSA-N 0 0 336.413 2.615 50 30 EFEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002303461 471405414 /nfs/dbraw/zinc/40/54/14/471405414.db2.gz RZCFUTSGAJPMHL-CQSZACIVSA-N 0 0 337.427 2.753 50 30 EFEARN C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC ZINC000002359658 471406326 /nfs/dbraw/zinc/40/63/26/471406326.db2.gz ZERFGCUIXDWWKK-UHFFFAOYSA-N 0 0 336.461 2.672 50 30 EFEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002757591 471418568 /nfs/dbraw/zinc/41/85/68/471418568.db2.gz SRVHFXQSMQPBBD-OAHLLOKOSA-N 0 0 345.355 2.684 50 30 EFEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1OC ZINC000002762673 471420006 /nfs/dbraw/zinc/42/00/06/471420006.db2.gz BEYDIVIJCYSUDX-UHFFFAOYSA-N 0 0 326.352 2.983 50 30 EFEARN C=CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=S ZINC000002830724 471423871 /nfs/dbraw/zinc/42/38/71/471423871.db2.gz AXHGEGPCNYGXSK-AWNIVKPZSA-N 0 0 335.406 2.811 50 30 EFEARN N#CCCCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 ZINC000002841910 471424042 /nfs/dbraw/zinc/42/40/42/471424042.db2.gz AFNBNLROUZWYOU-GOSISDBHSA-N 0 0 340.404 2.859 50 30 EFEARN COc1ccccc1OCCOc1cccc(/C=N/n2cnnc2)c1 ZINC000002873550 471426620 /nfs/dbraw/zinc/42/66/20/471426620.db2.gz ZMZUXWAJONHYOL-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#N ZINC000003104734 471433142 /nfs/dbraw/zinc/43/31/42/471433142.db2.gz NRHQHRZSWLUCTP-UHFFFAOYSA-N 0 0 334.784 2.867 50 30 EFEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N ZINC000003129641 471433814 /nfs/dbraw/zinc/43/38/14/471433814.db2.gz BQEDTBCZNDMOHY-UHFFFAOYSA-N 0 0 349.312 2.994 50 30 EFEARN N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2ccccc2)n1 ZINC000003355964 471443594 /nfs/dbraw/zinc/44/35/94/471443594.db2.gz UTJVSGWWDQLTDJ-UHFFFAOYSA-N 0 0 342.362 2.897 50 30 EFEARN N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000004325323 471464570 /nfs/dbraw/zinc/46/45/70/471464570.db2.gz FRWHDFFXPMCBKQ-UHFFFAOYSA-N 0 0 342.420 2.726 50 30 EFEARN Cn1nc(C(C)(C)C)cc1C(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000004394908 471465340 /nfs/dbraw/zinc/46/53/40/471465340.db2.gz PEAIJGQDZHNRQN-UHFFFAOYSA-N 0 0 334.807 2.848 50 30 EFEARN N#Cc1ccccc1NC(=O)CSc1nnnn1C1CCCCC1 ZINC000004487750 471466573 /nfs/dbraw/zinc/46/65/73/471466573.db2.gz RJOQPTSVJVHGDD-UHFFFAOYSA-N 0 0 342.428 2.781 50 30 EFEARN Cc1sc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C ZINC000004570325 471469284 /nfs/dbraw/zinc/46/92/84/471469284.db2.gz HJACMSLQIAQWAI-UHFFFAOYSA-N 0 0 334.422 2.649 50 30 EFEARN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)ccc1O ZINC000004675270 471470984 /nfs/dbraw/zinc/47/09/84/471470984.db2.gz RYGDDFFVLCIJBH-VIZOYTHASA-N 0 0 337.133 2.904 50 30 EFEARN CCOc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CCC3)cc1 ZINC000004721290 471472456 /nfs/dbraw/zinc/47/24/56/471472456.db2.gz QXLDALLUSTXDEZ-HNNXBMFYSA-N 0 0 328.412 2.885 50 30 EFEARN COc1ccccc1C(=O)ONC(=N)c1c(C)cc(C)nc1Cl ZINC000004771504 471473298 /nfs/dbraw/zinc/47/32/98/471473298.db2.gz SHPMEWNOKBSHNV-UHFFFAOYSA-N 0 0 333.775 2.838 50 30 EFEARN Cc1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c(C)c1 ZINC000004749806 471474050 /nfs/dbraw/zinc/47/40/50/471474050.db2.gz ZAKNVPUVVMPAEL-UHFFFAOYSA-N 0 0 332.407 2.907 50 30 EFEARN CCN1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1 ZINC000004868331 471477395 /nfs/dbraw/zinc/47/73/95/471477395.db2.gz JWWUYSYXYJCEQH-CMDGGOBGSA-N 0 0 338.411 2.867 50 30 EFEARN N#Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(F)c1 ZINC000004865957 471477985 /nfs/dbraw/zinc/47/79/85/471477985.db2.gz YGGRTBMWBOGALB-UHFFFAOYSA-N 0 0 325.343 2.786 50 30 EFEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)c(OC)c1 ZINC000004901780 471479246 /nfs/dbraw/zinc/47/92/46/471479246.db2.gz MWDOHIWAZKAQMO-CQSZACIVSA-N 0 0 345.376 2.631 50 30 EFEARN C=CCN1C(=O)/C(=C2\SC(=S)N(CC=C)C2=O)c2ccccc21 ZINC000004953777 471480287 /nfs/dbraw/zinc/48/02/87/471480287.db2.gz NESDRVFGZLXDMM-YPKPFQOOSA-N 0 0 342.445 2.977 50 30 EFEARN Cc1cccc(C[C@H]2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)c1 ZINC000005006067 471483324 /nfs/dbraw/zinc/48/33/24/471483324.db2.gz QFLKASKIAZKZEY-YDDPGSGASA-N 0 0 339.420 2.865 50 30 EFEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1OCC ZINC000005030700 471484370 /nfs/dbraw/zinc/48/43/70/471484370.db2.gz SGRDDZRKSFHXNN-CYBMUJFWSA-N 0 0 326.400 2.942 50 30 EFEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000005047070 471484522 /nfs/dbraw/zinc/48/45/22/471484522.db2.gz OUGPJWOLZOBHHI-LZNAANCOSA-N 0 0 343.408 2.843 50 30 EFEARN COc1ccc2ccccc2c1/C=C1/S/C(=N\C(C)=O)NC1=O ZINC000005061648 471485832 /nfs/dbraw/zinc/48/58/32/471485832.db2.gz WRNXEHVOVZMUBR-OQLLNIDSSA-N 0 0 326.377 2.955 50 30 EFEARN COc1ccc(C)cc1N1CC(=O)C(c2nc3cc(C)ccc3[nH]2)=C1N ZINC000005182835 471489241 /nfs/dbraw/zinc/48/92/41/471489241.db2.gz BFFIKJPFNFXHNY-UHFFFAOYSA-N 0 0 348.406 2.905 50 30 EFEARN CN(C)/C=N/C(=O)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000005197709 471491935 /nfs/dbraw/zinc/49/19/35/471491935.db2.gz PXWMZQZRPPTOGP-NBALVOGESA-N 0 0 325.368 2.847 50 30 EFEARN COC(=O)CC1S/C(=N\c2ccccn2)N(c2ccccc2)C1=O ZINC000005243227 471494239 /nfs/dbraw/zinc/49/42/39/471494239.db2.gz JPMPAEDEEGLBSB-HDRCJFCASA-N 0 0 341.392 2.781 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000005489690 471508267 /nfs/dbraw/zinc/50/82/67/471508267.db2.gz CHUHBTGCICKCJL-OAHLLOKOSA-N 0 0 338.319 2.803 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(OC)cc2)cc1 ZINC000005687030 471515708 /nfs/dbraw/zinc/51/57/08/471515708.db2.gz WEUFUFRPELSURB-INIZCTEOSA-N 0 0 339.347 2.570 50 30 EFEARN CCOc1cccc(C2N=NC(=S)N2N=Cc2cccnc2)c1 ZINC000005906939 471525675 /nfs/dbraw/zinc/52/56/75/471525675.db2.gz QFSZFLYVXGHXSA-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN Oc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1 ZINC000005999434 471528947 /nfs/dbraw/zinc/52/89/47/471528947.db2.gz IGUDDBQOLSJVMA-LICLKQGHSA-N 0 0 326.381 2.734 50 30 EFEARN [O-]C1=C([NH2+]Nc2ccccc2)[C@@H]2OC[C@@H](O2)C1=NNc1ccccc1 ZINC000006339721 471540678 /nfs/dbraw/zinc/54/06/78/471540678.db2.gz XMZFFOLXUKPTHA-USOAEZEFSA-N 0 0 338.367 2.723 50 30 EFEARN c1ccc(CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H]32)cc1 ZINC000006339560 471541097 /nfs/dbraw/zinc/54/10/97/471541097.db2.gz AOZVSPOPQDFUMI-XVMXLUHGSA-N 0 0 340.375 2.810 50 30 EFEARN COC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000006658872 471557666 /nfs/dbraw/zinc/55/76/66/471557666.db2.gz ZSXORSNATOEZBC-UHFFFAOYSA-N 0 0 329.377 2.519 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1F ZINC000006786291 471569111 /nfs/dbraw/zinc/56/91/11/471569111.db2.gz LOZDEKYEGSFUHD-OAHLLOKOSA-N 0 0 345.326 2.643 50 30 EFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1 ZINC000006786144 471569554 /nfs/dbraw/zinc/56/95/54/471569554.db2.gz QWXRQLNPRSEXKX-INIZCTEOSA-N 0 0 341.363 2.894 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000006786306 471569588 /nfs/dbraw/zinc/56/95/88/471569588.db2.gz WJTKKHVDFGWIQS-OAHLLOKOSA-N 0 0 343.404 2.973 50 30 EFEARN CCCCCC/C=C\CCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O ZINC000008436856 471687536 /nfs/dbraw/zinc/68/75/36/471687536.db2.gz GFSFGXWHLLUVRK-KTYGHDLGSA-N 0 0 325.449 2.866 50 30 in-vitro EFEARN COc1ccc(-c2noc(COC(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000008499549 471691857 /nfs/dbraw/zinc/69/18/57/471691857.db2.gz AKTXBCSUIIQCSX-UHFFFAOYSA-N 0 0 335.319 2.974 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 ZINC000008739644 471703782 /nfs/dbraw/zinc/70/37/82/471703782.db2.gz KDVKWXAFIIJKKP-MRXNPFEDSA-N 0 0 341.363 2.813 50 30 EFEARN Cc1csc(C2=C(N)N([C@H](C)CCc3ccccc3)CC2=O)n1 ZINC000012322905 471772606 /nfs/dbraw/zinc/77/26/06/471772606.db2.gz WDQMLTPFNNWPBY-CYBMUJFWSA-N 0 0 327.453 2.985 50 30 EFEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(Br)o1)[C@H]1C=C[C@@H]2CC1 ZINC000012374936 471773601 /nfs/dbraw/zinc/77/36/01/471773601.db2.gz PUQOAMYQHUAWOD-HQONPPMQSA-N 0 0 349.184 2.573 50 30 EFEARN C=CCN(CC=C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012864381 471801237 /nfs/dbraw/zinc/80/12/37/471801237.db2.gz BMXGFRLDQNVRKJ-UHFFFAOYSA-N 0 0 330.403 2.879 50 30 EFEARN CO/N=C\NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 ZINC000013394512 471828747 /nfs/dbraw/zinc/82/87/47/471828747.db2.gz RZJCWKMWMPZMMT-UHFFFAOYSA-N 0 0 340.166 2.872 50 30 EFEARN Cc1ccc(C=Nn2c(=O)[nH]c3c4cc(C)ccc4[nH]c3c2=O)cc1 ZINC000013549289 471832390 /nfs/dbraw/zinc/83/23/90/471832390.db2.gz HTBFOUUTYHNZLD-KEBDBYFISA-N 0 0 332.363 2.670 50 30 EFEARN CCOC(=O)CCCOc1nc(C)c2c(c1C#N)CC(C)(C)OC2 ZINC000013733151 471840965 /nfs/dbraw/zinc/84/09/65/471840965.db2.gz FCWKXQPXFNMKPG-UHFFFAOYSA-N 0 0 332.400 2.835 50 30 EFEARN C=CCC(=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000014971184 471883676 /nfs/dbraw/zinc/88/36/76/471883676.db2.gz AUBIMPSWCPXRQO-IBGZPJMESA-N 0 0 330.403 2.743 50 30 EFEARN C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2OC)SC1=S ZINC000016667185 471947729 /nfs/dbraw/zinc/94/77/29/471947729.db2.gz YWOUFOSLGMXEDS-FLIBITNWSA-N 0 0 336.394 2.991 50 30 EFEARN Cc1nc(NC2=NCN([C@@H]3CCCC[C@H]3C)CN2)nc2ccccc12 ZINC000017016456 471953031 /nfs/dbraw/zinc/95/30/31/471953031.db2.gz NEEOQUZPWWKPOF-CXAGYDPISA-N 0 0 338.459 2.914 50 30 EFEARN Cc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2O)cc1C ZINC000017071058 471955529 /nfs/dbraw/zinc/95/55/29/471955529.db2.gz NWACVUPBRMDZEN-MFOYZWKCSA-N 0 0 338.816 2.975 50 30 EFEARN COc1cccc(/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)c1O ZINC000017072379 471955997 /nfs/dbraw/zinc/95/59/97/471955997.db2.gz HGPDJRZZDYEIEP-VCHYOVAHSA-N 0 0 348.424 2.638 50 30 EFEARN Oc1csc(NN=Cc2ccccc2OCc2ccc(F)cc2)n1 ZINC000017086138 471956478 /nfs/dbraw/zinc/95/64/78/471956478.db2.gz LCZCGHKHOCLEOP-DJKKODMXSA-N 0 0 343.383 2.958 50 30 EFEARN C/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1cn(C)nc1C ZINC000017072442 471956668 /nfs/dbraw/zinc/95/66/68/471956668.db2.gz MTPXYNPLBLMHRA-QGOAFFKASA-N 0 0 348.472 2.630 50 30 EFEARN N#Cc1ccc(C(=O)NCCCN2CCO[C@H](c3ccccc3)C2)cc1 ZINC000017178569 471958349 /nfs/dbraw/zinc/95/83/49/471958349.db2.gz REPWBXIWDPYBDK-FQEVSTJZSA-N 0 0 349.434 2.752 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(F)c2)cc1 ZINC000017159686 471958412 /nfs/dbraw/zinc/95/84/12/471958412.db2.gz KJJQCNQLACQMEI-HNNXBMFYSA-N 0 0 327.311 2.700 50 30 EFEARN C=CCN1C(=O)[C@H](C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000017837397 471964260 /nfs/dbraw/zinc/96/42/60/471964260.db2.gz WOTXYJUJKKQKRL-BFBVWJMCSA-N 0 0 344.845 2.535 50 30 EFEARN CCCCCCC(=O)N(O)[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000017887675 471966256 /nfs/dbraw/zinc/96/62/56/471966256.db2.gz KEOOBVCBTPKRJN-HNNXBMFYSA-N 0 0 332.400 2.502 50 30 aggregator EFEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1cccc(F)c1 ZINC000019874667 471985300 /nfs/dbraw/zinc/98/53/00/471985300.db2.gz UARKHXUJFLRDHX-UHFFFAOYSA-N 0 0 337.339 2.564 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000019911975 471986003 /nfs/dbraw/zinc/98/60/03/471986003.db2.gz XIJNKSNOHTVHTR-INIZCTEOSA-N 0 0 326.396 2.859 50 30 EFEARN Cc1nnc(NC(=O)[C@H](C)N2CCN(c3ccc(F)cc3)CC2)s1 ZINC000020028132 471986353 /nfs/dbraw/zinc/98/63/53/471986353.db2.gz FCXBABAVGJRCMQ-NSHDSACASA-N 0 0 349.435 2.784 50 30 EFEARN Cc1nnc(NC(=O)[C@H](C)N2CCN(c3ccccc3F)CC2)s1 ZINC000020018405 471986517 /nfs/dbraw/zinc/98/65/17/471986517.db2.gz DIALPVJBABJJEQ-NSHDSACASA-N 0 0 349.435 2.784 50 30 EFEARN O=C(CN1CCN(c2ccccc2)CC1)Nc1nnc(C2CC2)s1 ZINC000020018397 471987010 /nfs/dbraw/zinc/98/70/10/471987010.db2.gz PMWXGTBCELSUCQ-UHFFFAOYSA-N 0 0 343.456 2.826 50 30 EFEARN C[NH+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020611086 471992048 /nfs/dbraw/zinc/99/20/48/471992048.db2.gz IIJIMZPTGXYAEX-IUXPMGMMSA-N 0 0 339.347 2.799 50 30 biogenic EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn(C)nc1C ZINC000020606632 471992558 /nfs/dbraw/zinc/99/25/58/471992558.db2.gz UPNXXRJVUOCIHS-INIZCTEOSA-N 0 0 343.427 2.506 50 30 EFEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1SC(=N)NC1=O ZINC000022239172 472011846 /nfs/dbraw/zinc/01/18/46/472011846.db2.gz YPRKPPWNWQNBTA-MLPAPPSSSA-N 0 0 349.375 2.512 50 30 EFEARN C=CCNc1nc(N2CCN(C(=O)OCC)CC2)nc2ccccc21 ZINC000041150835 472048508 /nfs/dbraw/zinc/04/85/08/472048508.db2.gz AGTQHNDPWCNPIO-UHFFFAOYSA-N 0 0 341.415 2.506 50 30 EFEARN CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 ZINC000067801102 472091475 /nfs/dbraw/zinc/09/14/75/472091475.db2.gz WMQSYKHKLFWCHS-UHFFFAOYSA-N 0 0 329.400 2.688 50 30 EFEARN c1ccc(CO[C@@H]2O[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H]32)cc1 ZINC000025668031 472106892 /nfs/dbraw/zinc/10/68/92/472106892.db2.gz AOZVSPOPQDFUMI-GNVSMLMZSA-N 0 0 340.375 2.810 50 30 EFEARN Cc1cccc2c(CCNC(=O)C3=CC(=O)CC(C)(C)O3)c[nH]c21 ZINC000067934228 472111273 /nfs/dbraw/zinc/11/12/73/472111273.db2.gz RVCYKJQNLCIRBC-UHFFFAOYSA-N 0 0 326.396 2.787 50 30 EFEARN Cc1ccc(CN2CCN(C(=O)c3ccccc3C#N)[C@@H](C)C2=O)cc1 ZINC000055042382 472133174 /nfs/dbraw/zinc/13/31/74/472133174.db2.gz RLXUVCJIQJEAML-INIZCTEOSA-N 0 0 347.418 2.740 50 30 EFEARN Cc1nc(C#N)c(NC[C@@H](c2ccc(C)cc2)N2CCOCC2)o1 ZINC000027750081 472193685 /nfs/dbraw/zinc/19/36/85/472193685.db2.gz MIUSUUBJKFQHGR-KRWDZBQOSA-N 0 0 326.400 2.649 50 30 EFEARN Cc1ccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)o1 ZINC000044973873 472360486 /nfs/dbraw/zinc/36/04/86/472360486.db2.gz LLVBFVOANYJPQA-GFCCVEGCSA-N 0 0 329.381 2.898 50 30 EFEARN C=CCn1c2sc(C)c(C)c2c2nc(-c3cccnc3)nn2c1=O ZINC000032074861 472411959 /nfs/dbraw/zinc/41/19/59/472411959.db2.gz PISGZPBPHWEXNX-UHFFFAOYSA-N 0 0 337.408 2.971 50 30 EFEARN Cc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(-c2ccccc2)n1 ZINC000057526567 472449926 /nfs/dbraw/zinc/44/99/26/472449926.db2.gz MHSRHLZICWLRJJ-UHFFFAOYSA-N 0 0 344.374 2.729 50 30 EFEARN CC(C)Nc1ncc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cn1 ZINC000097468071 472495873 /nfs/dbraw/zinc/49/58/73/472495873.db2.gz SKACSTLAPRSYOK-UHFFFAOYSA-N 0 0 349.438 2.994 50 30 EFEARN CCCCCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C ZINC000097950731 472512818 /nfs/dbraw/zinc/51/28/18/472512818.db2.gz DRQPYFTXQASLNZ-UHFFFAOYSA-N 0 0 335.452 2.606 50 30 EFEARN CCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100157917 472525935 /nfs/dbraw/zinc/52/59/35/472525935.db2.gz SIYJZWRSNPISCE-UGEDRFTOSA-N 0 0 344.411 2.702 50 30 EFEARN O=C1c2c(O)ccc(O)c2C(=O)C(NCc2ccccc2)=C1Cl ZINC000100253832 472526609 /nfs/dbraw/zinc/52/66/09/472526609.db2.gz YXSDGYYHVRWFOM-UHFFFAOYSA-N 0 0 329.739 2.717 50 30 EFEARN C[C@@H](Oc1ccc(F)cc1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100327561 472527065 /nfs/dbraw/zinc/52/70/65/472527065.db2.gz RSIZKHDFZMABKW-VURRPDKYSA-N 0 0 328.351 2.625 50 30 EFEARN COc1cccc(C(=O)Cc2nc3ccc([N+](=O)[O-])cc3oc2=O)c1 ZINC000100820677 472529336 /nfs/dbraw/zinc/52/93/36/472529336.db2.gz DCFDMLIPKYSXAX-NTEUORMPSA-N 0 0 340.291 2.701 50 30 EFEARN O/N=C/c1cn(C[C@H](O)Cn2cnc3ccccc32)c2ccccc12 ZINC000101147643 472530829 /nfs/dbraw/zinc/53/08/29/472530829.db2.gz NCEVNFKMHBPAAS-PZEXIZOFSA-N 0 0 334.379 2.860 50 30 EFEARN C#CCn1c2ccc(C(C)C)cc2s/c1=N\C(=O)c1ccn(C)n1 ZINC000101130674 472530866 /nfs/dbraw/zinc/53/08/66/472530866.db2.gz FLTZUSBDOPQYEO-HNENSFHCSA-N 0 0 338.436 2.934 50 30 EFEARN Cc1ncsc1-c1cc(-c2ccc(C#CCO)cc2)c(C#N)c(N)n1 ZINC000071748362 472558634 /nfs/dbraw/zinc/55/86/34/472558634.db2.gz RHXMRQAHLSBAIO-UHFFFAOYSA-N 0 0 346.415 2.978 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102439446 472577562 /nfs/dbraw/zinc/57/75/62/472577562.db2.gz HYVNDSXXRGYHRH-SFKKXYGYSA-N 0 0 326.327 2.705 50 30 EFEARN CC(C)(C)OC(=O)N[C@@H](/C(N)=N\O)c1ccccc1OC(F)(F)F ZINC000062152059 472730921 /nfs/dbraw/zinc/73/09/21/472730921.db2.gz QPHDBLHAVOQTKO-SNVBAGLBSA-N 0 0 349.309 2.897 50 30 EFEARN Cc1nc2ccc(-n3ncnc3C3(C#N)CCOCC3)cc2s1 ZINC000091390859 472763727 /nfs/dbraw/zinc/76/37/27/472763727.db2.gz DRRSYFGXZKDLRQ-UHFFFAOYSA-N 0 0 325.397 2.757 50 30 EFEARN N#Cc1ccc(N2CCC[C@@H](c3nccn3Cc3ccccn3)C2)nc1 ZINC000091494607 472773788 /nfs/dbraw/zinc/77/37/88/472773788.db2.gz LRNXWDLDKPIJAR-QGZVFWFLSA-N 0 0 344.422 2.977 50 30 EFEARN Cc1cc(C#N)c(N2CC[C@]3(C2)CCCN(CC2CC2)C3=O)nc1C ZINC000091663877 472790258 /nfs/dbraw/zinc/79/02/58/472790258.db2.gz BYVJUJZHTZGTGN-FQEVSTJZSA-N 0 0 338.455 2.799 50 30 EFEARN Cc1cc(C)c(C#N)c(N2CC[C@]3(C2)CCCN(CC2CC2)C3=O)n1 ZINC000091793130 472809440 /nfs/dbraw/zinc/80/94/40/472809440.db2.gz AZCBORMIUYCKQV-FQEVSTJZSA-N 0 0 338.455 2.799 50 30 EFEARN N#Cc1ccnc(N2CCC(c3nccn3Cc3ccccn3)CC2)c1 ZINC000091876722 472820126 /nfs/dbraw/zinc/82/01/26/472820126.db2.gz YLDFGYONPLESSC-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN N#Cc1ccc(N2CCC[C@H](c3nccn3Cc3cccnc3)C2)nc1 ZINC000091908314 472826195 /nfs/dbraw/zinc/82/61/95/472826195.db2.gz CGAMLUSIWZRVHA-SFHVURJKSA-N 0 0 344.422 2.977 50 30 EFEARN COCCC[C@@]1(CO)CCCN(c2nc3c(cc2C#N)CCCC3)C1 ZINC000092081880 472856712 /nfs/dbraw/zinc/85/67/12/472856712.db2.gz CUKXHHLNFIADHC-FQEVSTJZSA-N 0 0 343.471 2.838 50 30 EFEARN C[C@@H](C(=O)Nc1nccs1)N(CC#Cc1ccccc1)C1CC1 ZINC000065383622 472931293 /nfs/dbraw/zinc/93/12/93/472931293.db2.gz XIKNUNAJAOGZRW-AWEZNQCLSA-N 0 0 325.437 2.986 50 30 EFEARN O=C(NCC#CCN1CCc2ccccc2C1)c1c(F)cccc1F ZINC000075165001 473143951 /nfs/dbraw/zinc/14/39/51/473143951.db2.gz ZENQODQXDXQXIB-UHFFFAOYSA-N 0 0 340.373 2.756 50 30 EFEARN O=C(NCC#CCN1CCc2ccccc2C1)c1ccc2cc[nH]c2c1 ZINC000075165052 473144360 /nfs/dbraw/zinc/14/43/60/473144360.db2.gz YWGCDSFUVQJHGD-UHFFFAOYSA-N 0 0 343.430 2.959 50 30 EFEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3CC3CCC3)C2)cn1 ZINC000095392321 473195774 /nfs/dbraw/zinc/19/57/74/473195774.db2.gz IZVCOWDFMHWIML-QGZVFWFLSA-N 0 0 349.438 2.970 50 30 EFEARN CCOc1cc(=O)n2c(c1C(=O)Nc1cccc(C#N)c1)CCCC2 ZINC000169755658 473548750 /nfs/dbraw/zinc/54/87/50/473548750.db2.gz NNINAGJRAYAMMP-UHFFFAOYSA-N 0 0 337.379 2.707 50 30 EFEARN Cc1nc(-c2ccccc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO ZINC000169775259 473549175 /nfs/dbraw/zinc/54/91/75/473549175.db2.gz KARJFCCUPWPQAL-UHFFFAOYSA-N 0 0 345.402 2.674 50 30 EFEARN N#Cc1ccc(C(=O)N2C[C@@H](c3ncon3)[C@@H](c3ccccc3)C2)cc1 ZINC000238878128 474542402 /nfs/dbraw/zinc/54/24/02/474542402.db2.gz OOOSDJRRWPWVMN-QZTJIDSGSA-N 0 0 344.374 2.965 50 30 EFEARN COc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1O ZINC000238900282 474543088 /nfs/dbraw/zinc/54/30/88/474543088.db2.gz IOCOXTBWILMNFL-UHFFFAOYSA-N 0 0 325.412 2.553 50 30 EFEARN O=C(Nc1cccnc1)C(N=Nc1cccnc1)C(=O)c1ccccc1 ZINC000242575017 474559700 /nfs/dbraw/zinc/55/97/00/474559700.db2.gz NOTJDNQDTTUMLS-UHFFFAOYSA-N 0 0 345.362 2.766 50 30 EFEARN NC(=S)C(N=Nc1c(Cl)cccc1Cl)C(=O)N1CCCC1 ZINC000254739343 474773640 /nfs/dbraw/zinc/77/36/40/474773640.db2.gz AXGNWPOKAZCSPT-UHFFFAOYSA-N 0 0 345.255 2.670 50 30 EFEARN NC(=S)C(=NNc1ccc(Cl)cc1Cl)C(=O)N1CCCC1 ZINC000254833397 474774407 /nfs/dbraw/zinc/77/44/07/474774407.db2.gz DIJYPRLNEIRPCP-UHFFFAOYSA-N 0 0 345.255 2.670 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@@H](O)CO ZINC000256512863 474925530 /nfs/dbraw/zinc/92/55/30/474925530.db2.gz XNFSGLNHLVHCFT-QJZPXWABSA-N 0 0 348.483 2.603 50 30 EFEARN COC(=O)c1ccc2c(=O)cc(C3C(=O)CC(C)(C)CC3=O)[nH]c2c1 ZINC000334157666 476122201 /nfs/dbraw/zinc/12/22/01/476122201.db2.gz MUABKWZBTKSISP-UHFFFAOYSA-N 0 0 341.363 2.973 50 30 EFEARN C=C(C)COc1ccccc1C(=O)N1CC[C@]2(OC)CC[C@@H](O)C[C@H]12 ZINC000299794463 476153908 /nfs/dbraw/zinc/15/39/08/476153908.db2.gz JJAXYVLDZUHUHH-MOXGXCLJSA-N 0 0 345.439 2.786 50 30 EFEARN N#Cc1c[nH]c(C(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)c1 ZINC000426533848 477717739 /nfs/dbraw/zinc/71/77/39/477717739.db2.gz ASXKOWIUEBETQP-UHFFFAOYSA-N 0 0 337.358 2.922 50 30 EFEARN C=CCCC(=O)NC1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1 ZINC000575605421 479450317 /nfs/dbraw/zinc/45/03/17/479450317.db2.gz PKMDMYNSBKUJAZ-UHFFFAOYSA-N 0 0 342.365 2.855 50 30 EFEARN C#CCOCC1CCN(C(=O)c2cc(-c3ccccc3)nn2C)CC1 ZINC000049028819 518296502 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C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccc(Cl)c1 ZINC000004716201 210257526 /nfs/dbraw/zinc/25/75/26/210257526.db2.gz YJXJWDFPGBBMIK-AWEZNQCLSA-N 0 0 330.775 2.950 50 30 EFEARN COc1cccc(CN2[C@H]3C(=O)C=C[C@@H]2C[C@@H]3C(=O)OC(C)(C)C)c1 ZINC000054969069 214261158 /nfs/dbraw/zinc/26/11/58/214261158.db2.gz XHKRZZKPVOIIPD-UWWQBHOKSA-N 0 0 343.423 2.735 50 30 EFEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1 ZINC000055212106 214290079 /nfs/dbraw/zinc/29/00/79/214290079.db2.gz RQVKNIOSSUXDII-CZUORRHYSA-N 0 0 348.468 2.686 50 30 EFEARN C=CCNC(=S)N/N=C/c1c(C)n(-c2ccccc2)nc1Cl ZINC000004677311 210244837 /nfs/dbraw/zinc/24/48/37/210244837.db2.gz FAGKRLYQWRJQBZ-VCHYOVAHSA-N 0 0 333.848 2.818 50 30 EFEARN CCC(=O)N=C(NC(=O)CC)Nc1nc(C)c2cc(C)c(C)cc2n1 ZINC000004548516 210219615 /nfs/dbraw/zinc/21/96/15/210219615.db2.gz PUEQHQXSGSJTRY-UHFFFAOYSA-N 0 0 341.415 2.786 50 30 EFEARN COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004529640 210215354 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CCOC(=O)[C@@H](NC=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000100937694 219112227 /nfs/dbraw/zinc/11/22/27/219112227.db2.gz HEABORBHPZNNJQ-KRWDZBQOSA-N 0 0 335.359 2.844 50 30 EFEARN C#CCOc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1 ZINC000004320621 210170529 /nfs/dbraw/zinc/17/05/29/210170529.db2.gz GBVZKBPHYTVZAW-UHFFFAOYSA-N 0 0 328.364 2.944 50 30 EFEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C#N)cc1OC ZINC000004278717 210159890 /nfs/dbraw/zinc/15/98/90/210159890.db2.gz VSOKLTZCAFJGTR-CABZTGNLSA-N 0 0 334.422 2.831 50 30 EFEARN CC(=O)Nc1ccc2c(c1)NC(=O)C[C@H]2c1ccc(C#CCCO)cc1 ZINC000065374168 214880383 /nfs/dbraw/zinc/88/03/83/214880383.db2.gz PCAPTLDKNHMWIR-IBGZPJMESA-N 0 0 348.402 2.853 50 30 EFEARN Cc1cc(C)cc(CCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000065409298 214900020 /nfs/dbraw/zinc/90/00/20/214900020.db2.gz FPJNWESYHXXEAT-UHFFFAOYSA-N 0 0 348.450 2.852 50 30 EFEARN N#Cc1ccc(NC[C@@H]2CCN(c3nccc(C(F)(F)F)n3)C2)nc1 ZINC000065464654 214919276 /nfs/dbraw/zinc/91/92/76/214919276.db2.gz 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Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)N2 ZINC000000141308 471327793 /nfs/dbraw/zinc/32/77/93/471327793.db2.gz UBIBUDOHQJZXAL-KRWDZBQOSA-N 0 0 334.379 2.937 50 30 EFEARN O=S(=O)(/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000000263524 471341577 /nfs/dbraw/zinc/34/15/77/471341577.db2.gz QKRLYSMDFHASKU-OQLLNIDSSA-N 0 0 340.198 2.963 50 30 EFEARN O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 ZINC000000287704 471343663 /nfs/dbraw/zinc/34/36/63/471343663.db2.gz KECWZZBVSLEWKP-UHFFFAOYSA-N 0 0 346.136 2.817 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC ZINC000000289892 471343759 /nfs/dbraw/zinc/34/37/59/471343759.db2.gz YDBXPCPUOJDGGZ-HNNXBMFYSA-N 0 0 343.379 2.550 50 30 EFEARN Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c(=O)c1C#N ZINC000000358331 471350358 /nfs/dbraw/zinc/35/03/58/471350358.db2.gz RJBYZOYXXWZMGY-QGMBQPNBSA-N 0 0 330.731 2.781 50 30 EFEARN O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000000441970 471359752 /nfs/dbraw/zinc/35/97/52/471359752.db2.gz 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COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1 ZINC000000559113 471370456 /nfs/dbraw/zinc/37/04/56/471370456.db2.gz ULDXRAHPXRIPEC-FBCYGCLPSA-N 0 0 330.731 2.860 50 30 EFEARN CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)OCC)cc2)o1 ZINC000001106382 471382768 /nfs/dbraw/zinc/38/27/68/471382768.db2.gz JNHFVTWVMHZZPQ-YBFXNURJSA-N 0 0 345.424 2.941 50 30 EFEARN Cc1ccccc1C(=O)O/N=C1\CCS(=O)(=O)c2sccc21 ZINC000001393074 471388855 /nfs/dbraw/zinc/38/88/55/471388855.db2.gz BPJAUPJAHPJOEU-DTQAZKPQSA-N 0 0 335.406 2.795 50 30 EFEARN CC(O)=C1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001413148 471389284 /nfs/dbraw/zinc/38/92/84/471389284.db2.gz HFSONLDXTKRZAI-QGZVFWFLSA-N 0 0 337.331 2.904 50 30 EFEARN Cn1c(=O)cc(C(F)(F)F)nc1SCc1ccccc1C#N ZINC000001400821 471389897 /nfs/dbraw/zinc/38/98/97/471389897.db2.gz BANDJZSDOWCFJG-UHFFFAOYSA-N 0 0 325.315 2.963 50 30 EFEARN C=CCN1C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)SC1=S ZINC000001505805 471391593 /nfs/dbraw/zinc/39/15/93/471391593.db2.gz QJVFGWRQVOJYHE-XYOKQWHBSA-N 0 0 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ZINC000004310868 471462500 /nfs/dbraw/zinc/46/25/00/471462500.db2.gz FUUXYHLDWPSFKO-WSVFEZOKSA-N 0 0 347.243 2.729 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C ZINC000004424222 471465981 /nfs/dbraw/zinc/46/59/81/471465981.db2.gz ODMURDDTNPVMMD-AVFZXLMHSA-N 0 0 330.468 2.886 50 30 EFEARN N=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc([N+](=O)[O-])c1 ZINC000004565121 471469591 /nfs/dbraw/zinc/46/95/91/471469591.db2.gz WCLLUHSLEBVNPL-UHFFFAOYSA-N 0 0 343.383 2.975 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C)CC(=O)N2 ZINC000004944193 471480865 /nfs/dbraw/zinc/48/08/65/471480865.db2.gz BSMFXWGHBKECCO-GFCCVEGCSA-N 0 0 327.409 2.831 50 30 EFEARN CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(OC)c(OC)c1 ZINC000005106972 471486445 /nfs/dbraw/zinc/48/64/45/471486445.db2.gz LUMYLGQNJDTUCR-OBGWFSINSA-N 0 0 348.424 2.796 50 30 EFEARN N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O ZINC000005152573 471488122 /nfs/dbraw/zinc/48/81/22/471488122.db2.gz OYUYHMIBNHUWKE-UHFFFAOYSA-N 0 0 348.749 2.524 50 30 EFEARN CN1CCN(c2oc(COc3cccc(Cl)c3)nc2C#N)CC1 ZINC000005180431 471488844 /nfs/dbraw/zinc/48/88/44/471488844.db2.gz VOGNSBFPNPJUGQ-UHFFFAOYSA-N 0 0 332.791 2.530 50 30 EFEARN CC(C)N1C[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)CC1=O ZINC000005633205 471514983 /nfs/dbraw/zinc/51/49/83/471514983.db2.gz ZFTYIOKUXRFTGD-LLVKDONJSA-N 0 0 331.441 2.694 50 30 EFEARN COc1cc(/C=N/N=C2\NC(=O)[C@H](c3ccccc3)S2)ccc1O ZINC000005670153 471515889 /nfs/dbraw/zinc/51/58/89/471515889.db2.gz JFDJCUVTFVZIGT-ZNBBLSJYSA-N 0 0 341.392 2.695 50 30 EFEARN CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000005824920 471523517 /nfs/dbraw/zinc/52/35/17/471523517.db2.gz DUOJKHPJQQSIOJ-WSVATBPTSA-N 0 0 338.315 2.999 50 30 biogenic EFEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3n[nH]cc3[N+](=O)[O-])sc2C1 ZINC000006411898 471544598 /nfs/dbraw/zinc/54/45/98/471544598.db2.gz OFNGSLSVXIDDBJ-SSDOTTSWSA-N 0 0 331.357 2.628 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)cc1 ZINC000006697788 471559683 /nfs/dbraw/zinc/55/96/83/471559683.db2.gz BLLIBTXENANGAY-UHFFFAOYSA-N 0 0 334.372 2.542 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1 ZINC000006726734 471562785 /nfs/dbraw/zinc/56/27/85/471562785.db2.gz RCKNZKSBBRIMPP-UHFFFAOYSA-N 0 0 336.438 2.773 50 30 EFEARN C=CCn1c(SCC(N)=O)nnc1-c1ccc(OCC(C)C)cc1 ZINC000006726619 471562797 /nfs/dbraw/zinc/56/27/97/471562797.db2.gz QSAZOOLTROUSQR-UHFFFAOYSA-N 0 0 346.456 2.743 50 30 EFEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(OC)ccc1OC ZINC000006726143 471563409 /nfs/dbraw/zinc/56/34/09/471563409.db2.gz DXVPIPFYOOGXPQ-UHFFFAOYSA-N 0 0 348.428 2.521 50 30 EFEARN C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1 ZINC000006725619 471563589 /nfs/dbraw/zinc/56/35/89/471563589.db2.gz ZGPDUBJSBRVQDP-UHFFFAOYSA-N 0 0 344.440 2.510 50 30 EFEARN COC(=O)C1C(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C ZINC000006782433 471569861 /nfs/dbraw/zinc/56/98/61/471569861.db2.gz VEJHNZNSWDYJBZ-XFXZXTDPSA-N 0 0 346.339 2.875 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(C)cc1 ZINC000006813222 471571660 /nfs/dbraw/zinc/57/16/60/471571660.db2.gz MTSAVXLCITXXCR-INIZCTEOSA-N 0 0 341.363 2.813 50 30 EFEARN COc1ccc(NC(=O)CSc2ncccc2C#N)c(OC)c1 ZINC000007051697 471587674 /nfs/dbraw/zinc/58/76/74/471587674.db2.gz DXAIUUSKKVAPCB-UHFFFAOYSA-N 0 0 329.381 2.701 50 30 EFEARN COc1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1 ZINC000008050318 471658165 /nfs/dbraw/zinc/65/81/65/471658165.db2.gz XDVQRGHJMOYKGK-UHFFFAOYSA-N 0 0 338.367 2.802 50 30 EFEARN CCCCCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396630 471686651 /nfs/dbraw/zinc/68/66/51/471686651.db2.gz ATAAUGDGXAPXHI-UHFFFAOYSA-N 0 0 349.479 2.996 50 30 EFEARN C=CCn1c(CC)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000009328418 471713123 /nfs/dbraw/zinc/71/31/23/471713123.db2.gz CEVVAILDEUBDSB-UHFFFAOYSA-N 0 0 344.440 2.960 50 30 EFEARN CC(C)N1/C(=C/c2ccccn2)C(=O)c2ccccc2S1(=O)=O ZINC000009422090 471717277 /nfs/dbraw/zinc/71/72/77/471717277.db2.gz SDIBMBDSXBQJEN-RVDMUPIBSA-N 0 0 328.393 2.718 50 30 EFEARN C=CCC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(F)c1F)C2=O ZINC000012581356 471783476 /nfs/dbraw/zinc/78/34/76/471783476.db2.gz RXKIHTZWYGTSJU-IBGZPJMESA-N 0 0 348.393 2.882 50 30 EFEARN NC(=S)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1 ZINC000013109041 471816852 /nfs/dbraw/zinc/81/68/52/471816852.db2.gz IMMYLTTYFWGHBS-RGVLZGJSSA-N 0 0 336.420 2.981 50 30 EFEARN CCOc1ccc(C(=O)C=CNc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013388798 471828970 /nfs/dbraw/zinc/82/89/70/471828970.db2.gz YUQXFWXUCRNKJZ-VAWYXSNFSA-N 0 0 346.408 2.541 50 30 EFEARN Cc1nc(NC(N)=NC(=O)NC2CCCCC2)nc2ccccc12 ZINC000013656131 471836291 /nfs/dbraw/zinc/83/62/91/471836291.db2.gz UIMLXGUORUFPOZ-UHFFFAOYSA-N 0 0 326.404 2.707 50 30 EFEARN Cc1nc(C2=C(N)N(CCCc3ccccc3)CC2=O)sc1C ZINC000013691995 471838275 /nfs/dbraw/zinc/83/82/75/471838275.db2.gz QKYQJNBUNNEVDA-UHFFFAOYSA-N 0 0 327.453 2.905 50 30 EFEARN C=CCNC(=O)[C@@H]1Cc2nc(NC(=O)C[C@@H](C)CC)sc2C(=O)C1 ZINC000014987824 471883885 /nfs/dbraw/zinc/88/38/85/471883885.db2.gz ZPWQSAMLONNIBB-WDEREUQCSA-N 0 0 349.456 2.565 50 30 EFEARN C=CCNC(=O)[C@H]1Cc2nc(NC(=O)C[C@H](C)CC)sc2C(=O)C1 ZINC000014987826 471884165 /nfs/dbraw/zinc/88/41/65/471884165.db2.gz ZPWQSAMLONNIBB-MNOVXSKESA-N 0 0 349.456 2.565 50 30 EFEARN COc1cccc2cc(S(=O)(=O)c3cccc(C#N)c3)c(=O)oc21 ZINC000015828717 471919110 /nfs/dbraw/zinc/91/91/10/471919110.db2.gz DMPMVGXRLZKRSZ-UHFFFAOYSA-N 0 0 341.344 2.506 50 30 EFEARN C=CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC ZINC000016213323 471928476 /nfs/dbraw/zinc/92/84/76/471928476.db2.gz DKAXCZIBTPVTIK-GDNBJRDFSA-N 0 0 346.408 2.757 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2)cc1 ZINC000016597955 471942622 /nfs/dbraw/zinc/94/26/22/471942622.db2.gz VKEJTRZEAAPLHR-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1 ZINC000017072378 471956377 /nfs/dbraw/zinc/95/63/77/471956377.db2.gz PIJCEDUZVZVBMA-WQRHYEAKSA-N 0 0 348.424 2.609 50 30 EFEARN C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1cn(C)nc1C ZINC000017072440 471956498 /nfs/dbraw/zinc/95/64/98/471956498.db2.gz WFHKRKAYOPGIPW-LDADJPATSA-N 0 0 348.472 2.729 50 30 EFEARN CC/N=C1\S[C@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CC ZINC000018043238 471967593 /nfs/dbraw/zinc/96/75/93/471967593.db2.gz IHWCKXUNHJHMFD-DNZUHHBVSA-N 0 0 349.456 2.754 50 30 EFEARN C=CC/N=C1/S/C(=C/C(=O)Nc2ccccc2)C(=O)N1CC=C ZINC000018191041 471972378 /nfs/dbraw/zinc/97/23/78/471972378.db2.gz GQWHZNXJCYWCFJ-OIEXXJIVSA-N 0 0 327.409 2.812 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 ZINC000019314893 471978573 /nfs/dbraw/zinc/97/85/73/471978573.db2.gz WWAPEASXPFKEOB-KRWDZBQOSA-N 0 0 327.380 2.923 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019314990 471978815 /nfs/dbraw/zinc/97/88/15/471978815.db2.gz QRWZBUQJFCIWHJ-MRXNPFEDSA-N 0 0 342.351 2.736 50 30 EFEARN CN(C)c1ccc(/C=C2\C(=O)c3sccc3S(=O)(=O)N2C)cc1 ZINC000019894172 471985339 /nfs/dbraw/zinc/98/53/39/471985339.db2.gz WQLKPHXVFLCNKX-JLHYYAGUSA-N 0 0 348.449 2.672 50 30 EFEARN N#Cc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1 ZINC000019924674 471985730 /nfs/dbraw/zinc/98/57/30/471985730.db2.gz NDSNAWQBZPVLDG-UHFFFAOYSA-N 0 0 333.317 2.694 50 30 EFEARN Cc1nnc(NC(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)s1 ZINC000020028131 471986443 /nfs/dbraw/zinc/98/64/43/471986443.db2.gz FCXBABAVGJRCMQ-LLVKDONJSA-N 0 0 349.435 2.784 50 30 EFEARN COc1c2c(cc3c1[C@H](C#C[C@@](C)(O)CC(C)C)N(C)CC3)OCO2 ZINC000020113498 471986471 /nfs/dbraw/zinc/98/64/71/471986471.db2.gz WDWVQTOTLXZGON-MGPUTAFESA-N 0 0 345.439 2.753 50 30 biogenic EFEARN CCn1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cn1 ZINC000020606628 471992651 /nfs/dbraw/zinc/99/26/51/471992651.db2.gz RMADKVWDSJZMPE-INIZCTEOSA-N 0 0 343.427 2.680 50 30 EFEARN CN(C)/C=N/c1c2nonc2c(Br)cc1Br ZINC000084459815 472183465 /nfs/dbraw/zinc/18/34/65/472183465.db2.gz ZTXGNJINSKGESD-UUILKARUSA-N 0 0 347.998 2.969 50 30 EFEARN Cc1nc(C#N)c(NC[C@H](c2ccc(C)cc2)N2CCOCC2)o1 ZINC000027750072 472193748 /nfs/dbraw/zinc/19/37/48/472193748.db2.gz MIUSUUBJKFQHGR-QGZVFWFLSA-N 0 0 326.400 2.649 50 30 EFEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc3ccccc3cn2)cc1 ZINC000043761466 472260691 /nfs/dbraw/zinc/26/06/91/472260691.db2.gz OOGACYGELHCCPT-XDHOZWIPSA-N 0 0 325.393 2.856 50 30 EFEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000029747240 472293225 /nfs/dbraw/zinc/29/32/25/472293225.db2.gz WHBHBVVOGNECLV-KWNDPWABSA-N 0 0 346.467 2.811 50 30 EFEARN CS(=O)(=O)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000044842823 472342244 /nfs/dbraw/zinc/34/22/44/472342244.db2.gz IRUAIERUXKFMRK-CMDGGOBGSA-N 0 0 345.376 2.627 50 30 EFEARN C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@](O)(C(F)(F)F)O1 ZINC000100045349 472524494 /nfs/dbraw/zinc/52/44/94/472524494.db2.gz ZHZPKMZKYBQGKG-HSUXUTPPSA-N 0 0 336.150 2.662 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000100102087 472525536 /nfs/dbraw/zinc/52/55/36/472525536.db2.gz GEDBZJDRNZKIPJ-QGZVFWFLSA-N 0 0 341.363 2.556 50 30 EFEARN Cc1nc[nH]c1CSCCNC=C1C(=O)c2ccccc2C1=O ZINC000100430901 472527710 /nfs/dbraw/zinc/52/77/10/472527710.db2.gz YKUHGQBTFUMSAR-UHFFFAOYSA-N 0 0 327.409 2.504 50 30 EFEARN C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100887860 472529890 /nfs/dbraw/zinc/52/98/90/472529890.db2.gz WOTXYJUJKKQKRL-HRYUNSTCSA-N 0 0 344.845 2.535 50 30 EFEARN CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101081960 472530794 /nfs/dbraw/zinc/53/07/94/472530794.db2.gz FYBUJYBCDUWZMF-OAHLLOKOSA-N 0 0 339.420 2.959 50 30 EFEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC2(CCCO2)CC1 ZINC000071405571 472550644 /nfs/dbraw/zinc/55/06/44/472550644.db2.gz FMCNCRYHEIDOPH-UHFFFAOYSA-N 0 0 337.423 2.993 50 30 EFEARN Cc1ccc(C#N)c(N2CCC(=O)N(CC3CC3)[C@H](C(C)C)C2)n1 ZINC000071524321 472553624 /nfs/dbraw/zinc/55/36/24/472553624.db2.gz WHQMPPXZWUQQAL-KRWDZBQOSA-N 0 0 326.444 2.735 50 30 EFEARN Cc1nn(CCO)cc1-c1c(C)c([C@@H]2CC2(C)C)nc(N)c1C#N ZINC000071661905 472554794 /nfs/dbraw/zinc/55/47/94/472554794.db2.gz RYYQIKGLQKODRD-AWEZNQCLSA-N 0 0 325.416 2.522 50 30 EFEARN CCCn1cc(-c2cc(-c3cnc(OC)nc3)c(C#N)c(N)n2)c(C)n1 ZINC000071745379 472557155 /nfs/dbraw/zinc/55/71/55/472557155.db2.gz WYZBQCHRHPTWEW-UHFFFAOYSA-N 0 0 349.398 2.583 50 30 EFEARN CCCCc1nc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)c[nH]1 ZINC000071748092 472557839 /nfs/dbraw/zinc/55/78/39/472557839.db2.gz HWTXWYAHFCIYQJ-UHFFFAOYSA-N 0 0 335.415 2.977 50 30 EFEARN COc1cccc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)c1OC ZINC000071746920 472558787 /nfs/dbraw/zinc/55/87/87/472558787.db2.gz SEYAVYNXBQPOLV-UHFFFAOYSA-N 0 0 349.394 2.929 50 30 EFEARN COc1ccc2c(c1OC)Cc1c-2nc(N)c(C#N)c1[C@H]1CCOC1 ZINC000071764839 472562888 /nfs/dbraw/zinc/56/28/88/472562888.db2.gz QCEYKWPOJOHLCU-JTQLQIEISA-N 0 0 337.379 2.628 50 30 EFEARN CCn1cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cc1C#N ZINC000071763703 472563519 /nfs/dbraw/zinc/56/35/19/472563519.db2.gz ILNQQZNDNHXTAN-UHFFFAOYSA-N 0 0 331.383 2.903 50 30 EFEARN C=CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CCC1=O ZINC000059331455 472625258 /nfs/dbraw/zinc/62/52/58/472625258.db2.gz HPRVLSRATDURAN-UHFFFAOYSA-N 0 0 328.334 2.806 50 30 EFEARN O=[N+]([O-])c1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000059857813 472631052 /nfs/dbraw/zinc/63/10/52/472631052.db2.gz KUCJIFOCYPORBJ-RIYZIHGNSA-N 0 0 331.244 2.857 50 30 EFEARN C=CCN(Cc1cccs1)C(=O)CN1CCC[C@@H](c2cc[nH]n2)C1 ZINC000072270623 472641751 /nfs/dbraw/zinc/64/17/51/472641751.db2.gz POKCDCCVJOWLAM-OAHLLOKOSA-N 0 0 344.484 2.865 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)[C@@H](C)Oc1ccccc1 ZINC000090610371 472642431 /nfs/dbraw/zinc/64/24/31/472642431.db2.gz XLWGNISCOIWEAE-MRXNPFEDSA-N 0 0 339.391 2.661 50 30 EFEARN C[C@H](Cn1nc(-c2ccco2)ccc1=O)C(=O)Nc1ccccc1C#N ZINC000061984071 472727283 /nfs/dbraw/zinc/72/72/83/472727283.db2.gz KRMRHHNGCSRDBJ-CYBMUJFWSA-N 0 0 348.362 2.650 50 30 EFEARN COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)c(OC)c1 ZINC000061997559 472727733 /nfs/dbraw/zinc/72/77/33/472727733.db2.gz JNNJEVXFLCNFBA-WDSOQIARSA-N 0 0 330.428 2.895 50 30 biogenic EFEARN Cc1nc(C(C)C)sc1C(=O)N1CCCn2nc(C#N)cc2C1 ZINC000065404512 472935965 /nfs/dbraw/zinc/93/59/65/472935965.db2.gz GOFUQYBPXSFSOU-UHFFFAOYSA-N 0 0 329.429 2.689 50 30 EFEARN Cc1csc([C@@H]2CN(CCOc3cccc(C#N)c3)CCO2)n1 ZINC000065473912 472950278 /nfs/dbraw/zinc/95/02/78/472950278.db2.gz RXOMRCNHENBZMH-INIZCTEOSA-N 0 0 329.425 2.776 50 30 EFEARN N#Cc1cccnc1NC[C@H]1CCN(c2ncnc3ccsc32)C1 ZINC000065474014 472950769 /nfs/dbraw/zinc/95/07/69/472950769.db2.gz UDVCOXIWBUHOSE-GFCCVEGCSA-N 0 0 336.424 2.896 50 30 EFEARN N#Cc1cccnc1NC[C@@H]1CCN(c2ncnc3sccc32)C1 ZINC000065475327 472951748 /nfs/dbraw/zinc/95/17/48/472951748.db2.gz PFCFPHWNMAUEQS-LBPRGKRZSA-N 0 0 336.424 2.896 50 30 EFEARN Cc1cccc(OCCN2CCN(c3ncccc3C#N)CC2)c1C ZINC000065500811 472958777 /nfs/dbraw/zinc/95/87/77/472958777.db2.gz ISXDIZSBLCQQEV-UHFFFAOYSA-N 0 0 336.439 2.771 50 30 EFEARN C=CCn1c(=S)[nH]n2c1c(C#N)c(-c1cccs1)c(C#N)c2=N ZINC000135998436 473126672 /nfs/dbraw/zinc/12/66/72/473126672.db2.gz HYXVZDGFAVLFTE-UHFFFAOYSA-N 0 0 338.421 2.936 50 30 EFEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2cccs2)cc1 ZINC000220249785 474154163 /nfs/dbraw/zinc/15/41/63/474154163.db2.gz VZDIUMIGPJGVCV-IAGOWNOFSA-N 0 0 342.420 2.515 50 30 EFEARN Cc1cc(N[C@@H]2CCOC[C@H]2OCc2cscn2)nc(C)c1C#N ZINC000223547360 474186810 /nfs/dbraw/zinc/18/68/10/474186810.db2.gz KKPPNUCPTGTOND-HZPDHXFCSA-N 0 0 344.440 2.813 50 30 EFEARN N#Cc1ccc(CCC(=O)NC[C@@H]2CCCN2c2ccccn2)cc1 ZINC000225630115 474230825 /nfs/dbraw/zinc/23/08/25/474230825.db2.gz WHZIGDWRRZTWJR-SFHVURJKSA-N 0 0 334.423 2.671 50 30 EFEARN NC(=S)C(=NNc1cc(Cl)ccc1Cl)C(=O)N1CCCC1 ZINC000254761838 474774216 /nfs/dbraw/zinc/77/42/16/474774216.db2.gz JMMYNKQHMMBVIA-UHFFFAOYSA-N 0 0 345.255 2.670 50 30 EFEARN C=CCOc1cccc(NC(=O)N2CCN(CCSC)CC2)c1 ZINC000299774277 476153698 /nfs/dbraw/zinc/15/36/98/476153698.db2.gz BKICNZVRJXBRMK-UHFFFAOYSA-N 0 0 335.473 2.764 50 30 EFEARN CC1(C#N)CCN(C(=O)c2ccc(-c3ccc(C(N)=O)o3)cc2)CC1 ZINC000426444629 477709956 /nfs/dbraw/zinc/70/99/56/477709956.db2.gz PFTOALWXDPHFJZ-UHFFFAOYSA-N 0 0 337.379 2.811 50 30 EFEARN N#C[C@H]1CCCN(C(=O)NCCCc2nc3cc(F)ccc3[nH]2)C1 ZINC000534581152 478158689 /nfs/dbraw/zinc/15/86/89/478158689.db2.gz SMAKSHXBUWYLMX-GFCCVEGCSA-N 0 0 329.379 2.580 50 30 EFEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(-c2ccoc2)o1 ZINC000575610028 479453125 /nfs/dbraw/zinc/45/31/25/479453125.db2.gz IXGJQCRXDBMUDA-UHFFFAOYSA-N 0 0 335.319 2.666 50 30 EFEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)NCc3cccs3)C2)c1 ZINC000575613710 479455063 /nfs/dbraw/zinc/45/50/63/479455063.db2.gz SHZQBPZNFKGJCO-CQSZACIVSA-N 0 0 342.424 2.768 50 30 EFEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccco1 ZINC000101035632 518342057 /nfs/dbraw/zinc/34/20/57/518342057.db2.gz MNHSSTVSFBSZJR-ZCXUNETKSA-N 0 0 342.376 2.687 50 30 EFEARN c1nc2c(ncnc2N=NCc2cccnc2)n1Cc1ccccc1 ZINC000005437304 518378580 /nfs/dbraw/zinc/37/85/80/518378580.db2.gz VFDLXODIDPIGOW-AUEPDCJTSA-N 0 0 329.367 2.716 50 30 EFEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(N)ccn1 ZINC000055310598 518798575 /nfs/dbraw/zinc/79/85/75/518798575.db2.gz JRHNJNWTTMAGIO-UHFFFAOYSA-N 0 0 335.367 2.542 50 30 EFEARN C=CCNC(=O)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000015077014 518902426 /nfs/dbraw/zinc/90/24/26/518902426.db2.gz WPUFCZJPLPCZIK-UHFFFAOYSA-N 0 0 347.434 2.830 50 30 EFEARN C=CCc1ccccc1OCCN(C)C(=O)c1ccc2n[nH]nc2c1 ZINC000055402742 519142381 /nfs/dbraw/zinc/14/23/81/519142381.db2.gz WOVAOOPAIXXPAR-UHFFFAOYSA-N 0 0 336.395 2.837 50 30 EFEARN C=CCn1c(CN(C)Cc2ccoc2)nnc1SC[C@@H]1CCCO1 ZINC000011882307 519179171 /nfs/dbraw/zinc/17/91/71/519179171.db2.gz SIXLHKLUUSDXMO-HNNXBMFYSA-N 0 0 348.472 2.960 50 30 EFEARN C=CCn1c(S[C@H](C)C(=O)NC(C)(C)C)nnc1-c1cccnc1 ZINC000007171998 519254835 /nfs/dbraw/zinc/25/48/35/519254835.db2.gz HHTDIFDNMNXHQN-GFCCVEGCSA-N 0 0 345.472 2.921 50 30 EFEARN COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccccc1 ZINC000002992260 522005581 /nfs/dbraw/zinc/00/55/81/522005581.db2.gz WDILFMOJYFMFBR-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN CC[C@H](C(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018251060 523811453 /nfs/dbraw/zinc/81/14/53/523811453.db2.gz QWDCEAORJAXCJS-HNNXBMFYSA-N 0 0 327.340 2.952 50 30 EFEARN COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000030731449 524068499 /nfs/dbraw/zinc/06/84/99/524068499.db2.gz PFUJXFHMOLZWTC-WQRHYEAKSA-N 0 0 344.396 2.602 50 30 EFEARN COc1ccccc1C(=O)ONC(=N)c1cccc(Br)c1 ZINC000004833642 524360725 /nfs/dbraw/zinc/36/07/25/524360725.db2.gz YYCFPMBSRHYGIV-UHFFFAOYSA-N 0 0 349.184 2.935 50 30 EFEARN COc1nc(N=NCc2ccc(C)cc2)nc(N2CCCCC2)n1 ZINC000004480665 524979616 /nfs/dbraw/zinc/97/96/16/524979616.db2.gz ZVWNVSYVAGWVGB-LDADJPATSA-N 0 0 326.404 2.625 50 30 EFEARN Cc1nn(CCCC(=O)Nc2ccc(CC#N)cc2)c(C)c1[N+](=O)[O-] ZINC000001430652 526279425 /nfs/dbraw/zinc/27/94/25/526279425.db2.gz NCPZPCWPTHRHBI-UHFFFAOYSA-N 0 0 341.371 2.893 50 30 EFEARN Fc1ccccc1C=Nn1cnnc1N=NCc1ccccc1F ZINC000004472959 526408830 /nfs/dbraw/zinc/40/88/30/526408830.db2.gz LPGUUDFQUNDZCU-QOLNZVEYSA-N 0 0 326.310 2.885 50 30 EFEARN N#Cc1ccc(CN2CCCC[C@@H]2c2n[nH]cc2C(N)=O)c(Cl)c1 ZINC000685939857 550196867 /nfs/dbraw/zinc/19/68/67/550196867.db2.gz JGKNJAGXZRMESO-OAHLLOKOSA-N 0 0 343.818 2.761 50 30 EFEARN C[C@H](CC#Cc1cccnc1)OC(=O)CCNC(=O)OC(C)(C)C ZINC000685940379 550197108 /nfs/dbraw/zinc/19/71/08/550197108.db2.gz IAFYIQBBPDFDEJ-CQSZACIVSA-N 0 0 332.400 2.670 50 30 EFEARN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000106462350 1249440392 /nfs/dbraw/zinc/44/03/92/1249440392.db2.gz PUVIVUFSKKFERD-NWNNTGRJSA-N 0 0 338.363 2.575 50 30 EFEARN N#Cc1cccc(C(=O)N2CC[C@H](Oc3cnc4ccccc4n3)C2)c1 ZINC000618255644 1263286205 /nfs/dbraw/zinc/28/62/05/1263286205.db2.gz UXNWXCLYWYPUIJ-INIZCTEOSA-N 0 0 344.374 2.795 50 30 EFEARN CN(Cc1cc(C#CCO)cs1)Cc1[nH]nc2c1CCCCC2 ZINC000828644673 1267834397 /nfs/dbraw/zinc/83/43/97/1267834397.db2.gz YDUCJJHLFZXNIB-UHFFFAOYSA-N 0 0 329.469 2.716 50 30 EFEARN OCC#Cc1csc(CN2CCO[C@H](c3ccc(F)cc3)C2)c1 ZINC000828644542 1267856260 /nfs/dbraw/zinc/85/62/60/1267856260.db2.gz AXCMDCIVFVATPC-SFHVURJKSA-N 0 0 331.412 2.805 50 30 EFEARN C#CCOc1cc(C(=O)N(CC)C[C@H]2CCCCO2)ccc1OC ZINC000952959969 1284915851 /nfs/dbraw/zinc/91/58/51/1284915851.db2.gz VADUUEKVTSGSPL-MRXNPFEDSA-N 0 0 331.412 2.738 50 30 EFEARN C=CCN1C[C@H](C(=O)Nc2ccc3c(cc(C)n3CC)c2)CC1=O ZINC000952961115 1284917151 /nfs/dbraw/zinc/91/71/51/1284917151.db2.gz LQNAKMRZHNYGRJ-OAHLLOKOSA-N 0 0 325.412 2.943 50 30 EFEARN C=CCN1C[C@@H](C(=O)Nc2ccc3c(cc(C)n3CC)c2)CC1=O ZINC000952961114 1284917634 /nfs/dbraw/zinc/91/76/34/1284917634.db2.gz LQNAKMRZHNYGRJ-HNNXBMFYSA-N 0 0 325.412 2.943 50 30 EFEARN N#Cc1cc2n(n1)CCCN(C(=O)/C=C/c1nc3ccccc3s1)C2 ZINC000952964195 1284922786 /nfs/dbraw/zinc/92/27/86/1284922786.db2.gz BXDGOILRNNZUGE-VOTSOKGWSA-N 0 0 349.419 2.810 50 30 EFEARN CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)c1cc(F)cc(C#N)c1 ZINC000952971057 1284938271 /nfs/dbraw/zinc/93/82/71/1284938271.db2.gz CADOKPOAELOPEA-AWEZNQCLSA-N 0 0 343.402 2.560 50 30 EFEARN CCCCc1c(C)nc(NN=Cc2cccc(OC)c2O)[nH]c1=O ZINC000016512851 1313409095 /nfs/dbraw/zinc/40/90/95/1313409095.db2.gz UAHZKQVYYHTZAP-VCHYOVAHSA-N 0 0 330.388 2.581 50 30 EFEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2ccc(O)cc2O)cc1 ZINC000055498037 1315075772 /nfs/dbraw/zinc/07/57/72/1315075772.db2.gz PDCXSJVTMZYFFO-WQRHYEAKSA-N 0 0 348.424 2.708 50 30 EFEARN CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cc(C#N)cn1C ZINC001506409966 1405756056 /nfs/dbraw/zinc/75/60/56/1405756056.db2.gz BQHQNMBQIUIUIB-UHFFFAOYSA-N 0 0 349.394 2.918 50 30 EFEARN CCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100157764 713197596 /nfs/dbraw/zinc/19/75/96/713197596.db2.gz VJNKLXMFIFUFRL-SFKKXYGYSA-N 0 0 345.395 2.826 50 30 EFEARN N#Cc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc12 ZINC000051319130 214088466 /nfs/dbraw/zinc/08/84/66/214088466.db2.gz HSGBXIRBTQIAEG-UHFFFAOYSA-N 0 0 333.347 2.923 50 30 EFEARN COc1ccc(CNC(=O)Cn2cc(C#N)c3ccccc32)cc1OC ZINC000051319143 214089067 /nfs/dbraw/zinc/08/90/67/214089067.db2.gz CGQNCKGQYFLALR-UHFFFAOYSA-N 0 0 349.390 2.847 50 30 EFEARN C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)CSc1nnc(N)s1 ZINC000055253035 214296733 /nfs/dbraw/zinc/29/67/33/214296733.db2.gz WWIKRXXDFGKZLL-VXGBXAGGSA-N 0 0 336.486 2.890 50 30 EFEARN C=C(C)COc1cccc(C(=O)NCc2cn3c(n2)SCC3)c1 ZINC000055386003 214316051 /nfs/dbraw/zinc/31/60/51/214316051.db2.gz DDHLYMFQWYQBHA-UHFFFAOYSA-N 0 0 329.425 2.874 50 30 EFEARN CC(C)NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O ZINC000004686845 210247789 /nfs/dbraw/zinc/24/77/89/210247789.db2.gz YSRJKDDVHKKWHW-UHFFFAOYSA-N 0 0 332.363 2.677 50 30 EFEARN O=[N+]([O-])c1cccnc1N=NCc1ccc(O)c(Br)c1 ZINC000004675476 210242812 /nfs/dbraw/zinc/24/28/12/210242812.db2.gz GYNVGHCZWFUYRU-VIZOYTHASA-N 0 0 337.133 2.904 50 30 EFEARN CCOC(=O)c1ccc(CNc2cc(C#N)c(C#N)cc2[N+](=O)[O-])o1 ZINC000004628955 210235028 /nfs/dbraw/zinc/23/50/28/210235028.db2.gz ZCCDOSJUYHWKTM-UHFFFAOYSA-N 0 0 340.295 2.720 50 30 EFEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1F ZINC000049549978 214017208 /nfs/dbraw/zinc/01/72/08/214017208.db2.gz YOFHFDJICSPSHO-INIZCTEOSA-N 0 0 341.342 2.831 50 30 EFEARN CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)SC1=S ZINC000004578524 210224476 /nfs/dbraw/zinc/22/44/76/210224476.db2.gz XARWBACIHPPCFO-UKTHLTGXSA-N 0 0 334.422 2.819 50 30 EFEARN COc1ccccc1-n1nnc(C(=O)Nc2ccccc2C#N)c1C ZINC000004511662 210208983 /nfs/dbraw/zinc/20/89/83/210208983.db2.gz QDCCOIZVIYHMGE-UHFFFAOYSA-N 0 0 333.351 2.708 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)Nc1ccccc1F ZINC000100418434 219098672 /nfs/dbraw/zinc/09/86/72/219098672.db2.gz XBGNSOUZLHUNKM-SNVBAGLBSA-N 0 0 330.359 2.544 50 30 EFEARN CCOC(=O)c1c(C)oc2c1/C(=C/NCCO)C(=O)c1ccccc1-2 ZINC000100437646 219099318 /nfs/dbraw/zinc/09/93/18/219099318.db2.gz CXOWUHBABOYAPS-UVTDQMKNSA-N 0 0 341.363 2.551 50 30 EFEARN COc1cc(C#N)c(/N=C(/SCC#N)N2CCCC2)cc1OC ZINC000100918098 219110974 /nfs/dbraw/zinc/11/09/74/219110974.db2.gz HYSUTORELOZUIC-KNTRCKAVSA-N 0 0 330.413 2.916 50 30 EFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(Cl)c1 ZINC000101348550 219123552 /nfs/dbraw/zinc/12/35/52/219123552.db2.gz JHHBTHAUHPMWAV-LYSGOOTNSA-N 0 0 347.798 2.596 50 30 EFEARN O=[N+]([O-])c1ccccc1C=N[N-]c1nc2nc3ccccc3c-2[nH][nH+]1 ZINC000004321796 210170843 /nfs/dbraw/zinc/17/08/43/210170843.db2.gz TVGQIMWNSPSKSG-RQZCQDPDSA-N 0 0 333.311 2.860 50 30 EFEARN Cc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3O)NC2=O)cc1 ZINC000004284093 210161602 /nfs/dbraw/zinc/16/16/02/210161602.db2.gz SGXSBAAMNOMVAN-YDDPGSGASA-N 0 0 339.420 2.865 50 30 EFEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1ccc(F)cc1)C(F)(F)F ZINC000004175679 210139819 /nfs/dbraw/zinc/13/98/19/210139819.db2.gz YHNOXTCMWPXZLX-CRALRDPISA-N 0 0 330.281 2.874 50 30 EFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OC(C)C ZINC000004113614 210123877 /nfs/dbraw/zinc/12/38/77/210123877.db2.gz QUGKKOSMBOWDCU-INIZCTEOSA-N 0 0 330.384 2.831 50 30 EFEARN Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000003886279 210085336 /nfs/dbraw/zinc/08/53/36/210085336.db2.gz GIQOWYANJGWYJP-UHFFFAOYSA-N 0 0 348.406 2.988 50 30 EFEARN COc1ccc(-c2nn(C)c(N)c2N=Nc2ccc(F)cc2)cc1 ZINC000003767634 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COc1cc2c(cc1-c1cc(-c3ccn(C)c3)nc(N)c1C#N)OCO2 ZINC000067588257 215165694 /nfs/dbraw/zinc/16/56/94/215165694.db2.gz OHQPIBJFBRSYFN-UHFFFAOYSA-N 0 0 348.362 2.945 50 30 EFEARN CSc1nc(N)nc(SCC(=O)Nc2ccccc2C)c1C#N ZINC000003088903 209962301 /nfs/dbraw/zinc/96/23/01/209962301.db2.gz BAJKPYAZZBFBKI-UHFFFAOYSA-N 0 0 345.453 2.692 50 30 EFEARN Cc1nn(CCO)cc1-c1cc(-c2cc(C)ccc2C)nc(N)c1C#N ZINC000067908954 215248865 /nfs/dbraw/zinc/24/88/65/215248865.db2.gz KAILHJJTPHEKQS-UHFFFAOYSA-N 0 0 347.422 2.984 50 30 EFEARN Cc1c(C#N)c2ccccc2n1CC(=O)Nc1cnc2n1CCCC2 ZINC000067974985 215264058 /nfs/dbraw/zinc/26/40/58/215264058.db2.gz JHWGBSJQJFLJDQ-UHFFFAOYSA-N 0 0 333.395 2.993 50 30 EFEARN COC(=O)c1n[nH]cc1-c1c(C)c(-c2ccc(C)cc2)nc(N)c1C#N ZINC000067955240 215258707 /nfs/dbraw/zinc/25/87/07/215258707.db2.gz CSAFHLJJNFMTFW-UHFFFAOYSA-N 0 0 347.378 2.996 50 30 EFEARN CCOC(=O)COc1cc(Br)c(C#N)cc1OCC ZINC000002767531 209906818 /nfs/dbraw/zinc/90/68/18/209906818.db2.gz BWTLQZINXIJFCJ-UHFFFAOYSA-N 0 0 328.162 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O=C(On1c(=O)c2ccccc2nc1-c1ccccc1)c1ccco1 ZINC000000181754 471331252 /nfs/dbraw/zinc/33/12/52/471331252.db2.gz KQYTZCTXRMUNNS-UHFFFAOYSA-N 0 0 332.315 2.926 50 30 aggregator EFEARN COc1cccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(O)cc2)c1 ZINC000000273482 471342390 /nfs/dbraw/zinc/34/23/90/471342390.db2.gz BCDBQNALJSJQPC-KRWDZBQOSA-N 0 0 339.347 2.890 50 30 EFEARN CCCC(=O)C1=C(N2CCCCC2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000287168 471343502 /nfs/dbraw/zinc/34/35/02/471343502.db2.gz KPXMINXTRXIWEN-INIZCTEOSA-N 0 0 335.444 2.884 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C)s1 ZINC000000296661 471344976 /nfs/dbraw/zinc/34/49/76/471344976.db2.gz NRHBHYGVLUFVEL-CQSZACIVSA-N 0 0 333.409 2.911 50 30 EFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2cc(C)ccc2C)C1=O ZINC000000316525 471347351 /nfs/dbraw/zinc/34/73/51/471347351.db2.gz PIJNIYSFMMINLI-OAQYLSRUSA-N 0 0 333.387 2.744 50 30 EFEARN CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N ZINC000000338931 471349209 /nfs/dbraw/zinc/34/92/09/471349209.db2.gz 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ZINC000000555819 471370302 /nfs/dbraw/zinc/37/03/02/471370302.db2.gz SSSSXOGHEIQDDA-RQZCQDPDSA-N 0 0 347.425 2.569 50 30 EFEARN C=CCn1c(SCC(=O)N(CC)CC)nc2ccccc2c1=O ZINC000000554307 471370534 /nfs/dbraw/zinc/37/05/34/471370534.db2.gz ALIFKVCSMYNYQO-UHFFFAOYSA-N 0 0 331.441 2.543 50 30 EFEARN COc1cc(OC)c([C@H]2Nc3ccccc3C(=O)N2O)cc1OC ZINC000001015937 471378848 /nfs/dbraw/zinc/37/88/48/471378848.db2.gz YAQYLMZJDJDDNN-INIZCTEOSA-N 0 0 330.340 2.668 50 30 EFEARN CCc1noc(C)c1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N ZINC000001053507 471380038 /nfs/dbraw/zinc/38/00/38/471380038.db2.gz MLCLYJBCGWICPV-UHFFFAOYSA-N 0 0 346.412 2.741 50 30 EFEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000001095116 471381595 /nfs/dbraw/zinc/38/15/95/471381595.db2.gz JWKMGPUYTHEZDO-MHWRWJLKSA-N 0 0 330.369 2.924 50 30 EFEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2cccc3ccccc23)c1=O ZINC000001100612 471381883 /nfs/dbraw/zinc/38/18/83/471381883.db2.gz HDYGIEMGFHTQHM-SRZZPIQSSA-N 0 0 346.394 2.619 50 30 EFEARN CCOc1ccccc1C=NNc1nn2cnnc2c2ccccc21 ZINC000001250657 471383994 /nfs/dbraw/zinc/38/39/94/471383994.db2.gz OOMJJJHQNNNKLW-YBFXNURJSA-N 0 0 332.367 2.544 50 30 EFEARN CN(C)C(=O)On1c2cc([N+](=O)[O-])ccc2nc1-c1ccccc1 ZINC000001389417 471388472 /nfs/dbraw/zinc/38/84/72/471388472.db2.gz KWMPRXPVHMTRIS-UHFFFAOYSA-N 0 0 326.312 2.722 50 30 EFEARN CC[C@@H]1CCCCN1CC(=O)Nc1cc(OC)c(OC)cc1C#N ZINC000001422842 471391056 /nfs/dbraw/zinc/39/10/56/471391056.db2.gz OCHXPQKQVKPAAL-CQSZACIVSA-N 0 0 331.416 2.778 50 30 EFEARN O=C(Nc1cccc2nonc21)C(F)(F)C(F)(F)C(F)(F)F ZINC000002278145 471405464 /nfs/dbraw/zinc/40/54/64/471405464.db2.gz SLYPJSIHAFLKNQ-UHFFFAOYSA-N 0 0 331.147 2.994 50 30 EFEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002302722 471405604 /nfs/dbraw/zinc/40/56/04/471405604.db2.gz ODZMXUHVBXACKF-CQSZACIVSA-N 0 0 335.411 2.529 50 30 EFEARN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002324538 471406041 /nfs/dbraw/zinc/40/60/41/471406041.db2.gz KVKGUFLSFSSKPY-AWEZNQCLSA-N 0 0 336.395 2.956 50 30 EFEARN C=CCSc1nc2nc3c(cc2c(=O)n1CC)COC(C)(C)C3 ZINC000002394260 471407178 /nfs/dbraw/zinc/40/71/78/471407178.db2.gz WYIVAYNOWVORIF-UHFFFAOYSA-N 0 0 331.441 2.941 50 30 EFEARN COC(=O)c1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002506450 471409597 /nfs/dbraw/zinc/40/95/97/471409597.db2.gz HGCMSVSNIXRNKJ-VCHYOVAHSA-N 0 0 331.372 2.933 50 30 EFEARN O=C1c2ccccc2C(=O)C1=CN1CCN(c2ccccc2F)CC1 ZINC000002561592 471411761 /nfs/dbraw/zinc/41/17/61/471411761.db2.gz LETORNXBOYISJD-UHFFFAOYSA-N 0 0 336.366 2.911 50 30 EFEARN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)s2)cc1 ZINC000002789378 471421599 /nfs/dbraw/zinc/42/15/99/471421599.db2.gz WMQVSZKHAKPERX-NTUHNPAUSA-N 0 0 345.789 2.622 50 30 EFEARN Cc1nnc(NN=C2c3cc(Cl)cc(Cl)c3NC2=O)[n-]c1=O ZINC000004136504 471459690 /nfs/dbraw/zinc/45/96/90/471459690.db2.gz GYAXVFVPQACJID-UHFFFAOYSA-N 0 0 339.142 2.610 50 30 EFEARN O=C(CC1S/C(=N/c2ccccc2)NC1=O)NCc1ccccc1 ZINC000004549068 471468008 /nfs/dbraw/zinc/46/80/08/471468008.db2.gz ALIMTTXCENDFRB-OAHLLOKOSA-N 0 0 339.420 2.612 50 30 EFEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1ccncc1 ZINC000004570739 471469191 /nfs/dbraw/zinc/46/91/91/471469191.db2.gz FOQNGMTYIHWOHE-UHFFFAOYSA-N 0 0 333.775 2.756 50 30 EFEARN COc1ccc(CN=Nc2ncc(Br)cn2)c(OC)c1 ZINC000004595573 471469849 /nfs/dbraw/zinc/46/98/49/471469849.db2.gz PSWWKGLSCDMPQX-UBKPWBPPSA-N 0 0 337.177 2.702 50 30 EFEARN CCN(CC)C(=O)CSc1nc2c(cc1C#N)N1CCC2CC1 ZINC000004623378 471470996 /nfs/dbraw/zinc/47/09/96/471470996.db2.gz NVPROYITVNHXNB-UHFFFAOYSA-N 0 0 330.457 2.611 50 30 EFEARN CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccccc1 ZINC000005020231 471483094 /nfs/dbraw/zinc/48/30/94/471483094.db2.gz IHCZTDPUIHKHDW-GFCCVEGCSA-N 0 0 327.409 2.850 50 30 EFEARN C=C(O)c1ccc(-n2cc(O)c(-c3nc4ccc(C)cc4[nH]3)c2N)cc1 ZINC000005182819 471489673 /nfs/dbraw/zinc/48/96/73/471489673.db2.gz VJBQALSVDZXSJZ-UHFFFAOYSA-N 0 0 346.390 2.791 50 30 EFEARN CS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000005222947 471492410 /nfs/dbraw/zinc/49/24/10/471492410.db2.gz OSMUTBFHCJVEGV-UHFFFAOYSA-N 0 0 346.433 2.764 50 30 EFEARN Cn1c2ccccc2nc1C1=C(N)N(c2cccc(Cl)c2)CC1=O ZINC000005214020 471492680 /nfs/dbraw/zinc/49/26/80/471492680.db2.gz ZVFCXGCKFYKNLO-UHFFFAOYSA-N 0 0 338.798 2.943 50 30 EFEARN O=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccccc1 ZINC000005584427 471512080 /nfs/dbraw/zinc/51/20/80/471512080.db2.gz JDOJMEOKZJQAAN-CZIZESTLSA-N 0 0 337.404 2.813 50 30 EFEARN C=CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000005617743 471513695 /nfs/dbraw/zinc/51/36/95/471513695.db2.gz LQIUGFQRZHCPCG-QGOAFFKASA-N 0 0 330.409 2.872 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cnn(CC)c1C ZINC000005728160 471519151 /nfs/dbraw/zinc/51/91/51/471519151.db2.gz ISDTWAKQYQPYBS-KRWDZBQOSA-N 0 0 343.427 2.742 50 30 EFEARN N#CCC(=O)NC1CCC(CC2CCC(NC(=O)CC#N)CC2)CC1 ZINC000005896587 471525478 /nfs/dbraw/zinc/52/54/78/471525478.db2.gz MNPQZMBRVKSCDW-UHFFFAOYSA-N 0 0 344.459 2.554 50 30 EFEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(C)C1 ZINC000006665237 471558451 /nfs/dbraw/zinc/55/84/51/471558451.db2.gz PGPKZTWJJLSUDN-NSHDSACASA-N 0 0 334.217 2.891 50 30 EFEARN C=CCOc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000006702530 471561277 /nfs/dbraw/zinc/56/12/77/471561277.db2.gz VCTRFIKANPDISU-UHFFFAOYSA-N 0 0 346.408 2.875 50 30 EFEARN C=CCn1c(SCC(N)=O)nnc1[C@@H](C)Oc1ccc(C)c(C)c1 ZINC000006731291 471563383 /nfs/dbraw/zinc/56/33/83/471563383.db2.gz INTHYHNNOJTEGQ-CYBMUJFWSA-N 0 0 346.456 2.798 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2C)cc1 ZINC000006726535 471563512 /nfs/dbraw/zinc/56/35/12/471563512.db2.gz XMTVIMKCDDWWGL-UHFFFAOYSA-N 0 0 344.436 2.641 50 30 EFEARN CC(=O)Nc1ccc(NC(=O)CSc2ncccc2C#N)cc1 ZINC000007051613 471587827 /nfs/dbraw/zinc/58/78/27/471587827.db2.gz PMOFOQLIYRYYEI-UHFFFAOYSA-N 0 0 326.381 2.642 50 30 EFEARN Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1Cl ZINC000007615857 471624504 /nfs/dbraw/zinc/62/45/04/471624504.db2.gz WDPWEODLOSIMNZ-UHFFFAOYSA-N 0 0 329.787 2.937 50 30 EFEARN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000007709565 471632447 /nfs/dbraw/zinc/63/24/47/471632447.db2.gz USBTWSNRXOZTTQ-UHFFFAOYSA-N 0 0 330.365 2.536 50 30 EFEARN CCCCCCCCn1c(N=NC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008434958 471688123 /nfs/dbraw/zinc/68/81/23/471688123.db2.gz SVXXOVUPDJQMTI-UHFFFAOYSA-N 0 0 348.451 2.592 50 30 EFEARN CC1(C)CC2=C(C(=O)C1)[C@](O)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000008756840 471705330 /nfs/dbraw/zinc/70/53/30/471705330.db2.gz RULMSDQKTPKAPZ-MRXNPFEDSA-N 0 0 339.313 2.970 50 30 EFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000012342704 471773553 /nfs/dbraw/zinc/77/35/53/471773553.db2.gz NPVXMVYAWQSEKD-BIGNBACZSA-N 0 0 331.371 2.527 50 30 EFEARN COc1ccccc1N1CCN(/N=C(\C)c2ccc(O)cc2)CC1 ZINC000012342960 471774053 /nfs/dbraw/zinc/77/40/53/471774053.db2.gz PTIIBZDTRPVUJW-HMMYKYKNSA-N 0 0 325.412 2.947 50 30 EFEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013598215 471834974 /nfs/dbraw/zinc/83/49/74/471834974.db2.gz ORUOZITUZVUTOH-HZSPNIEDSA-N 0 0 338.411 2.892 50 30 EFEARN N#CCSc1nnc(-c2cccc(OCc3ccccc3)c2)n1N ZINC000015086124 471888758 /nfs/dbraw/zinc/88/87/58/471888758.db2.gz DZJGWFLOAODFBB-UHFFFAOYSA-N 0 0 337.408 2.854 50 30 EFEARN N#Cc1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)cc1C#N ZINC000015081078 471889127 /nfs/dbraw/zinc/88/91/27/471889127.db2.gz XRLKEDUXOWVXIB-QURGRASLSA-N 0 0 335.367 2.636 50 30 EFEARN C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1ccc2c(c1)OCO2 ZINC000015934519 471922586 /nfs/dbraw/zinc/92/25/86/471922586.db2.gz CVYNZPHDOIVKDN-AQTBWJFISA-N 0 0 346.408 2.735 50 30 EFEARN CC(=NNc1nc(C)cc(=O)[nH]1)c1c(F)c(F)c(F)c(F)c1F ZINC000016513004 471940524 /nfs/dbraw/zinc/94/05/24/471940524.db2.gz DKIFPYXLQMUNOS-IGCPIRJNSA-N 0 0 332.232 2.610 50 30 EFEARN Cc1nc(NC2=NCN([C@H]3CCCC[C@H]3C)CN2)nc2ccccc12 ZINC000017016453 471953493 /nfs/dbraw/zinc/95/34/93/471953493.db2.gz NEEOQUZPWWKPOF-DYVFJYSZSA-N 0 0 338.459 2.914 50 30 EFEARN CC/N=C1\S[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N1CC ZINC000018056175 471967852 /nfs/dbraw/zinc/96/78/52/471967852.db2.gz IHWCKXUNHJHMFD-MGPWXQLLSA-N 0 0 349.456 2.754 50 30 EFEARN COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1 ZINC000018209337 471972297 /nfs/dbraw/zinc/97/22/97/471972297.db2.gz ORBPMTHUNPEMBU-QUYZQLMHSA-N 0 0 339.420 2.859 50 30 EFEARN CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ccc(F)c(F)c1 ZINC000018191036 471972614 /nfs/dbraw/zinc/97/26/14/471972614.db2.gz TXBRWVZSUKNUQX-LNUOCBTKSA-N 0 0 326.324 2.605 50 30 EFEARN N#Cc1cc2c(N)c(C(=O)Nc3ccccc3F)sc2nc1N ZINC000018240959 471974374 /nfs/dbraw/zinc/97/43/74/471974374.db2.gz NEDWSZDXHAVKJJ-UHFFFAOYSA-N 0 0 327.344 2.724 50 30 EFEARN COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CC(C)C)N(C)CC3)OCO2 ZINC000034714394 471990759 /nfs/dbraw/zinc/99/07/59/471990759.db2.gz WDWVQTOTLXZGON-YWZLYKJASA-N 0 0 345.439 2.753 50 30 biogenic EFEARN N#Cc1cccnc1N1CCC[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000067675709 472069956 /nfs/dbraw/zinc/06/99/56/472069956.db2.gz KAAILPHQDRSFQY-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN N#Cc1cccnc1N1CCC[C@](CO)(Cc2ccccc2F)C1 ZINC000067788320 472089844 /nfs/dbraw/zinc/08/98/44/472089844.db2.gz IDYJSCYIKALHBP-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN CC[C@@H](CO)N(Cc1cccnc1)C(=O)c1cc(F)cc(C#N)c1 ZINC000055166054 472146459 /nfs/dbraw/zinc/14/64/59/472146459.db2.gz LIVGVNHSZHFMCF-KRWDZBQOSA-N 0 0 327.359 2.506 50 30 EFEARN N#Cc1cccnc1N1CCCN(C(=O)CCC2CCCC2)CC1 ZINC000055740114 472231921 /nfs/dbraw/zinc/23/19/21/472231921.db2.gz OMASUOKHTRONOB-UHFFFAOYSA-N 0 0 326.444 2.962 50 30 EFEARN COc1ccc([C@@H](C#N)C(=O)c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000085409892 472245396 /nfs/dbraw/zinc/24/53/96/472245396.db2.gz LDPXJLFKJXSYAO-OAHLLOKOSA-N 0 0 339.347 2.965 50 30 EFEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccsc3)CC2)cc1 ZINC000029984726 472310082 /nfs/dbraw/zinc/31/00/82/472310082.db2.gz VLTWMDDSGVWRJK-UHFFFAOYSA-N 0 0 325.437 2.968 50 30 EFEARN CN(CCC#N)S(=O)(=O)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 ZINC000069780216 472432119 /nfs/dbraw/zinc/43/21/19/472432119.db2.gz NZSHVXAHTOHIPN-QGZVFWFLSA-N 0 0 346.456 2.785 50 30 EFEARN COc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000057471955 472442748 /nfs/dbraw/zinc/44/27/48/472442748.db2.gz WXUGPJNQZOJOSP-CYBMUJFWSA-N 0 0 338.363 2.601 50 30 EFEARN O=S(=O)(N/N=C\c1ccc(O)cc1)c1ccc2ccccc2c1 ZINC000032577592 472443918 /nfs/dbraw/zinc/44/39/18/472443918.db2.gz SGRPQLNKDSAMEK-PDGQHHTCSA-N 0 0 326.377 2.858 50 30 EFEARN N#CCCn1ncc2c1ncnc2NCCCN1CCc2ccccc21 ZINC000097199676 472476303 /nfs/dbraw/zinc/47/63/03/472476303.db2.gz HSHHNHPHOVRTPN-UHFFFAOYSA-N 0 0 347.426 2.605 50 30 EFEARN N#Cc1cc2c(nc1N1CCC(C(=O)N3CCCC3)CC1)CCCC2 ZINC000077356020 472511804 /nfs/dbraw/zinc/51/18/04/472511804.db2.gz LGMRVDAUALFITB-UHFFFAOYSA-N 0 0 338.455 2.671 50 30 EFEARN CC(=O)[C@@H](OC1=CC(=O)C[C@@H](c2ccccc2)C1)C(=O)OC(C)C ZINC000100161782 472526001 /nfs/dbraw/zinc/52/60/01/472526001.db2.gz QEAFHWWVECLYFF-CRAIPNDOSA-N 0 0 330.380 2.943 50 30 EFEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl ZINC000100257103 472526452 /nfs/dbraw/zinc/52/64/52/472526452.db2.gz XKSGQTDNRFYCDY-LLVKDONJSA-N 0 0 332.787 2.730 50 30 EFEARN O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNCCc1c[nH]cn1 ZINC000100432716 472527603 /nfs/dbraw/zinc/52/76/03/472527603.db2.gz CYYGZPWUASSDMS-UHFFFAOYSA-N 0 0 343.814 2.795 50 30 EFEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)C1CC1 ZINC000100875313 472529409 /nfs/dbraw/zinc/52/94/09/472529409.db2.gz VNHUIDMJTRUWEW-PEZBUJJGSA-N 0 0 335.226 2.936 50 30 EFEARN C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O ZINC000101219058 472531210 /nfs/dbraw/zinc/53/12/10/472531210.db2.gz UHCCWHDHPJMXGY-QIVXWBPLSA-N 0 0 346.433 2.900 50 30 EFEARN CCN(Cc1ccc(-c2ccccc2C#N)o1)[C@H]1CCS(=O)(=O)C1 ZINC000077470240 472533054 /nfs/dbraw/zinc/53/30/54/472533054.db2.gz AOUIQMLTEOXXEX-HNNXBMFYSA-N 0 0 344.436 2.827 50 30 EFEARN C=CCCCS(=O)(=O)CC(=C)S(=O)(=O)c1ccc(C)cc1 ZINC000071405094 472550121 /nfs/dbraw/zinc/55/01/21/472550121.db2.gz YIFCJMVOZDDCOZ-UHFFFAOYSA-N 0 0 328.455 2.663 50 30 EFEARN Cc1nn(CCO)cc1-c1c(C)c([C@H]2CC2(C)C)nc(N)c1C#N ZINC000071661907 472555067 /nfs/dbraw/zinc/55/50/67/472555067.db2.gz RYYQIKGLQKODRD-CQSZACIVSA-N 0 0 325.416 2.522 50 30 EFEARN COC(=O)CCn1cc(-c2cc(C3CCCC3)nc(N)c2C#N)cn1 ZINC000071749221 472558335 /nfs/dbraw/zinc/55/83/35/472558335.db2.gz BECQIHOZWBSTKB-UHFFFAOYSA-N 0 0 339.399 2.620 50 30 EFEARN CCn1cc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)cc1C#N ZINC000071746806 472558563 /nfs/dbraw/zinc/55/85/63/472558563.db2.gz JAMNREQMYLTPPH-UHFFFAOYSA-N 0 0 344.378 2.966 50 30 EFEARN COc1ncc(-c2cc(-c3ccc(O)cc3C)nc(N)c2C#N)cn1 ZINC000071762679 472560982 /nfs/dbraw/zinc/56/09/82/472560982.db2.gz CJPCYCNNRAQNCJ-UHFFFAOYSA-N 0 0 333.351 2.682 50 30 EFEARN Cc1nn(C)cc1-c1cc([C@H]2CCOC(C)(C)C2)c(C#N)c(N)n1 ZINC000071762690 472561776 /nfs/dbraw/zinc/56/17/76/472561776.db2.gz ZJURYDGBQKSHBU-LBPRGKRZSA-N 0 0 325.416 2.917 50 30 EFEARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1OC ZINC000061931146 472725397 /nfs/dbraw/zinc/72/53/97/472725397.db2.gz XIIIERLRZPQPKY-IPELMVKDSA-N 0 0 330.428 2.895 50 30 EFEARN N#Cc1ccnc(N2CCC[C@@H](c3nccn3Cc3ccncc3)C2)c1 ZINC000091350649 472759263 /nfs/dbraw/zinc/75/92/63/472759263.db2.gz YFKOGQPPVSPQLL-GOSISDBHSA-N 0 0 344.422 2.977 50 30 EFEARN CC(C)c1cc(CN(C)C(=O)c2ccc(C#CC(C)(C)O)o2)on1 ZINC000065393367 472932874 /nfs/dbraw/zinc/93/28/74/472932874.db2.gz RRXUGCYPEMOAJT-UHFFFAOYSA-N 0 0 330.384 2.786 50 30 EFEARN N#Cc1ccc(NC[C@H]2CCN(c3cnc4ccccc4n3)C2)nc1 ZINC000065474043 472950619 /nfs/dbraw/zinc/95/06/19/472950619.db2.gz FJMSZSBFISAARQ-OAHLLOKOSA-N 0 0 330.395 2.835 50 30 EFEARN Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000221335211 474161484 /nfs/dbraw/zinc/16/14/84/474161484.db2.gz YOIGPMSCKGCUAP-ZDUSSCGKSA-N 0 0 344.436 2.974 50 30 EFEARN CN(CCC#N)S(=O)(=O)N1CCCC[C@H]1c1cc2ccccc2[nH]1 ZINC000248003024 474243726 /nfs/dbraw/zinc/24/37/26/474243726.db2.gz NZSHVXAHTOHIPN-KRWDZBQOSA-N 0 0 346.456 2.785 50 30 EFEARN N#Cc1ccc(C(=O)N2C[C@@H](c3ccccc3)[C@H](c3ncon3)C2)cc1 ZINC000238878130 474543102 /nfs/dbraw/zinc/54/31/02/474543102.db2.gz OOOSDJRRWPWVMN-ZWKOTPCHSA-N 0 0 344.374 2.965 50 30 EFEARN N#Cc1cccc(NC(=O)c2ncn(-c3ccc(F)c(F)c3)n2)c1 ZINC000252488368 474675337 /nfs/dbraw/zinc/67/53/37/474675337.db2.gz IQOCWSZOWHVROZ-UHFFFAOYSA-N 0 0 325.278 2.669 50 30 EFEARN C[C@@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000253537545 474762946 /nfs/dbraw/zinc/76/29/46/474762946.db2.gz OMFXVFTZEKFJBZ-DNWZOHJTSA-N 0 0 346.467 2.667 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2C(N)=O ZINC000257345641 474966004 /nfs/dbraw/zinc/96/60/04/474966004.db2.gz FCKREEZOLFAONZ-JGFIGGHZSA-N 0 0 331.456 2.592 50 30 EFEARN C[C@@H]1CCC(=O)N1c1cccc(NC(=O)N2CCC(C#N)CC2)c1 ZINC000299779561 476152557 /nfs/dbraw/zinc/15/25/57/476152557.db2.gz OVWHVZLPSOXOMG-CYBMUJFWSA-N 0 0 326.400 2.969 50 30 EFEARN CS(C)(=O)=Nc1ccccc1NCC(=O)NC1(C#N)CCCCC1 ZINC000585137065 479296241 /nfs/dbraw/zinc/29/62/41/479296241.db2.gz GFXCLXCMSAPHPB-UHFFFAOYSA-N 0 0 348.472 2.800 50 30 EFEARN COCCOc1ccc(C(=O)/C=C/c2nc(C)c(C)[nH]2)cc1OC ZINC000585136230 479296680 /nfs/dbraw/zinc/29/66/80/479296680.db2.gz XGPAGSYYINLLAJ-SOFGYWHQSA-N 0 0 330.384 2.956 50 30 EFEARN Cn1cc(-c2cncc(CNC(=O)CCc3ccc(C#N)cc3)c2)cn1 ZINC000575414287 479441722 /nfs/dbraw/zinc/44/17/22/479441722.db2.gz BCSNKKNOXJXDIO-UHFFFAOYSA-N 0 0 345.406 2.603 50 30 EFEARN C#CCn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2 ZINC000604405281 479514376 /nfs/dbraw/zinc/51/43/76/479514376.db2.gz QKMQYMSOCKZZOS-UHFFFAOYSA-N 0 0 345.354 2.863 50 30 biogenic EFEARN C=CCN(Cc1cccc(OCC)c1)C(=O)[C@H](C)N1CCCC1=O ZINC000055271404 518783869 /nfs/dbraw/zinc/78/38/69/518783869.db2.gz PTDYCJWTUZZGFV-HNNXBMFYSA-N 0 0 330.428 2.611 50 30 EFEARN C=CCN(c1ccc(C(=O)NCc2ccccc2)cc1)S(C)(=O)=O ZINC000000571682 518806557 /nfs/dbraw/zinc/80/65/57/518806557.db2.gz CRCLWNMKNRUZKK-UHFFFAOYSA-N 0 0 344.436 2.569 50 30 EFEARN C=CCN1CC2(CCC1=O)CCN(C(=O)Cc1cccc(C)c1)CC2 ZINC000091663476 518856989 /nfs/dbraw/zinc/85/69/89/518856989.db2.gz HOAABDDNPGIVEF-UHFFFAOYSA-N 0 0 340.467 2.955 50 30 EFEARN C=CCNc1ccc(C(=O)N2CCC(CCn3cccn3)CC2)cn1 ZINC000015072402 518961123 /nfs/dbraw/zinc/96/11/23/518961123.db2.gz ATQVPQMFDPTATQ-UHFFFAOYSA-N 0 0 339.443 2.819 50 30 EFEARN C=CCc1ccc(OCCCCON2C(=O)CCC2=O)c(OC)c1 ZINC000005049059 519135778 /nfs/dbraw/zinc/13/57/78/519135778.db2.gz AHVFYDVTOGVYFS-UHFFFAOYSA-N 0 0 333.384 2.663 50 30 EFEARN C=CCc1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(OC)c1 ZINC000016381875 519139660 /nfs/dbraw/zinc/13/96/60/519139660.db2.gz XKQOMVKDRLLROV-UHFFFAOYSA-N 0 0 332.425 2.987 50 30 EFEARN C=CCn1c(CN(C)Cc2ccoc2)nnc1SC[C@H]1CCCO1 ZINC000011882308 519179349 /nfs/dbraw/zinc/17/93/49/519179349.db2.gz SIXLHKLUUSDXMO-OAHLLOKOSA-N 0 0 348.472 2.960 50 30 EFEARN C=CCn1c(SCc2cc(=O)[nH][nH]2)nc2sc(CC)cc2c1=O ZINC000004911328 519238297 /nfs/dbraw/zinc/23/82/97/519238297.db2.gz VUXSDPLIVLDVJE-UHFFFAOYSA-N 0 0 348.453 2.927 50 30 EFEARN CCCCCCCCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C ZINC000001882209 520027147 /nfs/dbraw/zinc/02/71/47/520027147.db2.gz RZUHLCDYTBWHBE-UHFFFAOYSA-N 0 0 338.477 2.853 50 30 EFEARN CCCCCCOc1ccc(C=NNc2[nH]c(=O)nnc2C)cc1 ZINC000004422708 520103513 /nfs/dbraw/zinc/10/35/13/520103513.db2.gz KDCAMIRJZGUDRF-LDADJPATSA-N 0 0 329.404 2.878 50 30 EFEARN CCOc1cc(C=NN2C(=S)N=NC2c2cccnc2)ccc1O ZINC000005906154 520643389 /nfs/dbraw/zinc/64/33/89/520643389.db2.gz ANGBTSMQJMNSQJ-GIJQJNRQSA-N 0 0 341.396 2.615 50 30 EFEARN CCOc1cc(CN=Nc2nn3cnnc3c3ccccc32)ccc1O ZINC000004878641 520643511 /nfs/dbraw/zinc/64/35/11/520643511.db2.gz YDHDGMFTIJVYJZ-VXLYETTFSA-N 0 0 348.366 2.828 50 30 EFEARN CCOc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc2C1 ZINC000004840342 520653059 /nfs/dbraw/zinc/65/30/59/520653059.db2.gz PPPZVYDUHOOLBB-UHFFFAOYSA-N 0 0 336.391 2.921 50 30 EFEARN CCOC(=O)COc1ccccc1/C=C1\N=C(SC)SC1=O ZINC000000458473 520806730 /nfs/dbraw/zinc/80/67/30/520806730.db2.gz CSTADJPVJZPABG-FLIBITNWSA-N 0 0 337.422 2.962 50 30 EFEARN CCOc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1O ZINC000000046638 521314566 /nfs/dbraw/zinc/31/45/66/521314566.db2.gz AOYBGXRLFUHMKS-HMMYKYKNSA-N 0 0 325.412 2.947 50 30 EFEARN CC[C@@H](Oc1ccccc1)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004978386 523056895 /nfs/dbraw/zinc/05/68/95/523056895.db2.gz KTBWHWOKPSKHDL-OAHLLOKOSA-N 0 0 343.339 2.616 50 30 EFEARN COc1ccc(C(=N)NOC(=O)c2cc(C)cc(C)c2)cc1OC ZINC000005014070 523367512 /nfs/dbraw/zinc/36/75/12/523367512.db2.gz RFTZUVLCUILGPM-UHFFFAOYSA-N 0 0 328.368 2.798 50 30 EFEARN COc1ccc(/C=N/n2cnnc2)cc1COc1ccccc1F ZINC000000442969 523459261 /nfs/dbraw/zinc/45/92/61/523459261.db2.gz LLUWMJNYGBUOLD-ZVBGSRNCSA-N 0 0 326.331 2.887 50 30 EFEARN Cc1cc(OCC(=O)ONC(=N)c2cccnc2)cc(C)c1Cl ZINC000004318719 525367675 /nfs/dbraw/zinc/36/76/75/525367675.db2.gz LQSVVHYGDSTXJS-UHFFFAOYSA-N 0 0 333.775 2.594 50 30 EFEARN COc1cccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)c1 ZINC000002969821 526234683 /nfs/dbraw/zinc/23/46/83/526234683.db2.gz HSZWSAHGSQBUDS-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN Cc1noc(C)c1C(=O)ONC(=N)c1cccc(C(F)(F)F)c1 ZINC000004390473 526475158 /nfs/dbraw/zinc/47/51/58/526475158.db2.gz KOXXIJKYWYVUSY-UHFFFAOYSA-N 0 0 327.262 2.788 50 30 EFEARN C=C(C)COc1ccc(C(=O)N(C[C@H]2CCC(=O)N2)C(C)C)cc1 ZINC000055099277 526662613 /nfs/dbraw/zinc/66/26/13/526662613.db2.gz DHBZDADIFQIKOF-MRXNPFEDSA-N 0 0 330.428 2.771 50 30 EFEARN N=C(NOC(=O)COc1ccccc1)c1ccc(Br)cc1 ZINC000004170130 526809341 /nfs/dbraw/zinc/80/93/41/526809341.db2.gz GCNMYQYJFPILED-UHFFFAOYSA-N 0 0 349.184 2.692 50 30 EFEARN CCOc1cc(/C=N\NS(=O)(=O)c2ccc(CC)cc2)ccc1O ZINC000032575560 528200822 /nfs/dbraw/zinc/20/08/22/528200822.db2.gz MXCXHQCPVSGSHW-PDGQHHTCSA-N 0 0 348.424 2.666 50 30 EFEARN CC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)c1cccc(C)n1 ZINC000218911512 535799900 /nfs/dbraw/zinc/79/99/00/535799900.db2.gz HYNWNJSXJZVCOZ-OAHLLOKOSA-N 0 0 326.396 2.987 50 30 EFEARN OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 ZINC000255968859 545618756 /nfs/dbraw/zinc/61/87/56/545618756.db2.gz DEZZLWQELQORIU-UHFFFAOYSA-N 0 0 334.379 2.729 50 30 EFEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 ZINC000670460146 547494511 /nfs/dbraw/zinc/49/45/11/547494511.db2.gz FPSBKCJOICGXKG-UHFFFAOYSA-N 0 0 349.478 2.522 50 30 EFEARN c1ccc([Si](c2ccccc2)(c2ccccc2)[C@@H]2C[C@@]23CO3)cc1 ZINC000169833382 564076402 /nfs/dbraw/zinc/07/64/02/564076402.db2.gz KKZITRSIIVACAG-FGZHOGPDSA-N 0 0 328.487 2.700 50 30 EFEARN C=C[C@H](O)C#CC#C[C@H](O)/C=C/CCCCCCCCOC(C)=O ZINC000014616230 574413579 /nfs/dbraw/zinc/41/35/79/574413579.db2.gz VVURZXYIXNNJCG-XNTDWRONSA-N 0 0 332.440 2.751 50 30 endogenous,in-man EFEARN Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCC[C@H](C)C3)o2)cc1 ZINC000826802924 1267306480 /nfs/dbraw/zinc/30/64/80/1267306480.db2.gz NRBFZYWQFTVKEZ-ZDUSSCGKSA-N 0 0 345.424 2.942 50 30 EFEARN CC(C)(O)C#Cc1cccc(C(=O)N(CCO)C2CCCCC2)c1 ZINC000952873533 1284899312 /nfs/dbraw/zinc/89/93/12/1284899312.db2.gz LHEGCQVORRJQKG-UHFFFAOYSA-N 0 0 329.440 2.576 50 30 EFEARN C=C[C@@H]1CCN(C(=O)CCSc2nnc(-c3ccncc3)o2)C1 ZINC000952960878 1284917852 /nfs/dbraw/zinc/91/78/52/1284917852.db2.gz BMFORJNQNUCPOE-GFCCVEGCSA-N 0 0 330.413 2.648 50 30 EFEARN N#Cc1cccnc1N1CCC[C@H](CNC(=O)c2cccs2)C1 ZINC000952981195 1284976792 /nfs/dbraw/zinc/97/67/92/1284976792.db2.gz RVZQKVXRNGGNDE-CYBMUJFWSA-N 0 0 326.425 2.661 50 30 EFEARN COc1ccc2[nH]c(C[NH2+]Cc3cc(C#CCO)cs3)cc2c1 ZINC000952982071 1284977437 /nfs/dbraw/zinc/97/74/37/1284977437.db2.gz WEQSJMMCVAKFCP-UHFFFAOYSA-N 0 0 326.421 2.872 50 30 EFEARN CC(C)c1noc(C2CC[NH+](Cc3ccc(C#CCO)cc3)CC2)n1 ZINC000952982060 1284978094 /nfs/dbraw/zinc/97/80/94/1284978094.db2.gz WDKOADICGAYJTO-UHFFFAOYSA-N 0 0 339.439 2.916 50 30 EFEARN COCCN(CCOc1ccccc1F)C(=O)c1ccccc1C#N ZINC000952987004 1284988479 /nfs/dbraw/zinc/98/84/79/1284988479.db2.gz HXHHVIQNMSQICZ-UHFFFAOYSA-N 0 0 342.370 2.865 50 30 EFEARN N#Cc1c[nH]c(C(=O)N(CCOc2ccccc2)C[C@H]2CCCO2)c1 ZINC000952987030 1284988792 /nfs/dbraw/zinc/98/87/92/1284988792.db2.gz NDQXQZWXJAPKEW-QGZVFWFLSA-N 0 0 339.395 2.587 50 30 EFEARN O=c1ccoc2ccc(N=Cc3c([O-])c4ccccc4oc3=O)cc12 ZINC000828327478 1296012685 /nfs/dbraw/zinc/01/26/85/1296012685.db2.gz VKTVQUOZZKFBHQ-GXDHUFHOSA-N 0 0 333.299 2.891 50 30 biogenic EFEARN CC#CC(=O)N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 ZINC000014961970 1311408895 /nfs/dbraw/zinc/40/88/95/1311408895.db2.gz GRZULXRKQBLTIT-UHFFFAOYSA-N 0 0 346.858 2.998 50 30 EFEARN C=CCn1cc(CN2CCCC[C@H]2c2nc(CCOC)no2)c(C)n1 ZINC000055119298 1314863368 /nfs/dbraw/zinc/86/33/68/1314863368.db2.gz UIMAKDVOYKRZCX-INIZCTEOSA-N 0 0 345.447 2.677 50 30 EFEARN O=C(CC1=C(c2ccccc2)CCC1=O)Nc1cnn2c1NCCC2 ZINC001506412410 1405757832 /nfs/dbraw/zinc/75/78/32/1405757832.db2.gz CHXILURRZWIWSV-UHFFFAOYSA-N 0 0 336.395 2.844 50 30 EFEARN N#Cc1ccc(C(=O)N(CCO)CC23CC4CC(CC(C4)C2)C3)cn1 ZINC001506431365 1405768446 /nfs/dbraw/zinc/76/84/46/1405768446.db2.gz AHANJPJAFHMKGM-UHFFFAOYSA-N 0 0 339.439 2.604 50 30 EFEARN Cc1sc(NC(=O)c2ccccc2)c(/C=N\NC(N)=S)c1C ZINC000022018907 713560477 /nfs/dbraw/zinc/56/04/77/713560477.db2.gz HTIFDANJRAZDHS-IUXPMGMMSA-N 0 0 332.454 2.784 50 30 EFEARN Cc1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc(C)n1 ZINC000981248553 718561821 /nfs/dbraw/zinc/56/18/21/718561821.db2.gz FZFBUGUBRMLQFB-UHFFFAOYSA-N 0 0 348.450 2.918 50 30 EFEARN COC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(C)cc2)N1c1ccccc1 ZINC000006660505 719202891 /nfs/dbraw/zinc/20/28/91/719202891.db2.gz DZADKUKCLAXCMI-HXUWFJFHSA-N 0 0 337.375 2.677 50 30 EFEARN O=C(N1CCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000108577089 723164164 /nfs/dbraw/zinc/16/41/64/723164164.db2.gz IXEMMGRDKXHJCZ-SECBINFHSA-N 0 0 345.161 2.804 50 30 EFEARN C=CCNC(=O)c1nnn(-c2ccc(Br)c(C)c2)c1C ZINC000051317864 214088884 /nfs/dbraw/zinc/08/88/84/214088884.db2.gz ATTROAJIUDXCCC-UHFFFAOYSA-N 0 0 335.205 2.562 50 30 EFEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)C(=O)NC1=S ZINC000004723750 210260335 /nfs/dbraw/zinc/26/03/35/210260335.db2.gz DNLDEXGPOLRTGA-SDNWHVSQSA-N 0 0 338.388 2.759 50 30 EFEARN C=CCN(Cc1ccccc1C)C(=O)[C@@H]1CCC(=O)N(CC=C)C1 ZINC000055325815 214307355 /nfs/dbraw/zinc/30/73/55/214307355.db2.gz LIURXXOIZRDKNZ-GOSISDBHSA-N 0 0 326.440 2.934 50 30 EFEARN C#CCN(Cc1ccc(C)cc1)C(=O)CCC(=O)NC1CCCC1 ZINC000055405161 214319712 /nfs/dbraw/zinc/31/97/12/214319712.db2.gz SCYPGUJXBDDDSY-UHFFFAOYSA-N 0 0 326.440 2.796 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000004626060 210235187 /nfs/dbraw/zinc/23/51/87/210235187.db2.gz MVUHCOSEKJCPPS-OAHLLOKOSA-N 0 0 345.786 2.590 50 30 EFEARN N#CCc1ccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1 ZINC000004487114 210199954 /nfs/dbraw/zinc/19/99/54/210199954.db2.gz GBHLNFYNKLHEBS-UHFFFAOYSA-N 0 0 341.754 2.953 50 30 EFEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccco1 ZINC000100594004 219102609 /nfs/dbraw/zinc/10/26/09/219102609.db2.gz WIUQCCVLEXDDIZ-UHFFFAOYSA-N 0 0 343.379 2.973 50 30 EFEARN C=CCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O ZINC000004457201 210193676 /nfs/dbraw/zinc/19/36/76/210193676.db2.gz INKXFOKHNVOYGC-NTCAYCPXSA-N 0 0 330.409 2.746 50 30 EFEARN C[C@H](Oc1ccccc1F)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912198 219111199 /nfs/dbraw/zinc/11/11/99/219111199.db2.gz QMRAMGREYWZEKN-VSMYLPJWSA-N 0 0 328.351 2.625 50 30 EFEARN CCCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000101123051 219116779 /nfs/dbraw/zinc/11/67/79/219116779.db2.gz ZAMVBYSBDZJLIX-CYBMUJFWSA-N 0 0 338.791 2.770 50 30 EFEARN CCOC(=O)C/C(=N\Nc1cc(Cl)ccc1[N+](=O)[O-])OCC ZINC000004280410 210160724 /nfs/dbraw/zinc/16/07/24/210160724.db2.gz HHWCBFXEYVXXFN-FOWTUZBSSA-N 0 0 329.740 2.963 50 30 EFEARN Cc1nnc2ccc(NN=Cc3c(F)c(F)c(F)c(F)c3F)nn12 ZINC000004772729 282348611 /nfs/dbraw/zinc/34/86/11/282348611.db2.gz LNEYZSWDSMMUNX-RMOCHZDMSA-N 0 0 342.231 2.574 50 30 EFEARN C#C[C@@](C)(CC)NC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F ZINC000004127335 210127295 /nfs/dbraw/zinc/12/72/95/210127295.db2.gz AHVXFPCEJRLQSW-HUBLWGQQSA-N 0 0 333.350 2.816 50 30 EFEARN COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1 ZINC000101832702 219166413 /nfs/dbraw/zinc/16/64/13/219166413.db2.gz FXDMDBVSJALYPJ-FBMGVBCBSA-N 0 0 329.312 2.997 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccccc1OCCC ZINC000004066679 210112389 /nfs/dbraw/zinc/11/23/89/210112389.db2.gz OGYLETPHJYKUOK-MRXNPFEDSA-N 0 0 346.452 2.997 50 30 EFEARN C#CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1Cl ZINC000003667683 210071726 /nfs/dbraw/zinc/07/17/26/210071726.db2.gz RBAVZCKUYZWGAI-RAXLEYEMSA-N 0 0 334.828 2.820 50 30 EFEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1cccc(O)c1 ZINC000102729820 219225657 /nfs/dbraw/zinc/22/56/57/219225657.db2.gz RMTMUVWTTLVTME-RICWVNQTSA-N 0 0 333.351 2.865 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000104104992 219347450 /nfs/dbraw/zinc/34/74/50/219347450.db2.gz CUJGFVKJNAVZDA-DPEHCCBOSA-N 0 0 338.319 2.646 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cnn(C)c1C ZINC000102605487 290922231 /nfs/dbraw/zinc/92/22/31/290922231.db2.gz NKOOPOUKMOBSMY-MRXNPFEDSA-N 0 0 343.427 2.506 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 ZINC000000062222 290925408 /nfs/dbraw/zinc/92/54/08/290925408.db2.gz VJYVKZCFKBMULR-CQSZACIVSA-N 0 0 345.370 2.926 50 30 EFEARN CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N ZINC000001837000 209798411 /nfs/dbraw/zinc/79/84/11/209798411.db2.gz BRLGVXWTAMMWJC-UHFFFAOYSA-N 0 0 349.416 2.522 50 30 EFEARN COc1ccc(-c2ccc(=O)n(Cc3ccc(C#N)cc3)n2)cc1OC ZINC000040267373 213286076 /nfs/dbraw/zinc/28/60/76/213286076.db2.gz AISQICIBLMREOY-UHFFFAOYSA-N 0 0 347.374 2.847 50 30 EFEARN COc1ccc(C=NN2C(=S)N=NC2c2ccncc2)c(OC)c1 ZINC000001260345 209721634 /nfs/dbraw/zinc/72/16/34/209721634.db2.gz TWLMDAMPSZYVNH-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020358231 283062718 /nfs/dbraw/zinc/06/27/18/283062718.db2.gz VXVQJUHZEAPXAM-XWSJACJDSA-N 0 0 341.370 2.726 50 30 EFEARN N#Cc1ccc(CSc2nnc(-c3ccccc3F)n2N)cc1 ZINC000000524127 209646023 /nfs/dbraw/zinc/64/60/23/209646023.db2.gz QSTMCLDMUSGLMB-UHFFFAOYSA-N 0 0 325.372 2.962 50 30 EFEARN N#Cc1ccc([C@@H]2C=C(c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1 ZINC000005735996 283187143 /nfs/dbraw/zinc/18/71/43/283187143.db2.gz MAHIQFYQPQXYKF-HNNXBMFYSA-N 0 0 343.342 2.500 50 30 EFEARN N#Cc1ccccc1CN1C(=O)N[C@]2(CCCc3sccc32)C1=O ZINC000012620742 283213697 /nfs/dbraw/zinc/21/36/97/283213697.db2.gz RPFSEWFWHMNZOA-SFHVURJKSA-N 0 0 337.404 2.903 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O ZINC000000490246 209634297 /nfs/dbraw/zinc/63/42/97/209634297.db2.gz DRZPUDIBQGMYJX-MFOYZWKCSA-N 0 0 340.331 2.863 50 30 biogenic EFEARN COCCN1C(=O)CS/C1=N\c1cc(C)ccc1OC(F)F ZINC000036611304 213101198 /nfs/dbraw/zinc/10/11/98/213101198.db2.gz PUBDPDYJGKJLDJ-VKAVYKQESA-N 0 0 330.356 2.806 50 30 EFEARN COc1cc(/C=N/N2C(=O)C[C@@H]2c2ccccc2)cc(OC)c1O ZINC000071282784 215751929 /nfs/dbraw/zinc/75/19/29/215751929.db2.gz VUNZPNGXWQFRPJ-HIPSJFSSSA-N 0 0 326.352 2.717 50 30 EFEARN CC[C@@H]1CN(c2ncccc2C#N)CCC(=O)N1Cc1ccccc1 ZINC000071757173 215813808 /nfs/dbraw/zinc/81/38/08/215813808.db2.gz MOHVYYKSULLGKY-GOSISDBHSA-N 0 0 334.423 2.971 50 30 EFEARN N#Cc1c(N)nc2c(c1-c1c[nH]nc1-c1ccc(F)cc1)COCC2 ZINC000071759841 215814376 /nfs/dbraw/zinc/81/43/76/215814376.db2.gz AGXWJLRMTMSTMC-UHFFFAOYSA-N 0 0 335.342 2.804 50 30 EFEARN C#CCOc1cc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)ccc1OC ZINC000072115578 216011244 /nfs/dbraw/zinc/01/12/44/216011244.db2.gz NQIPVYIUBKJMIC-AWEZNQCLSA-N 0 0 339.395 2.959 50 30 EFEARN C#CCOc1cc([C@H]2CC(=O)Nc3c2cnn3C(C)C)ccc1OC ZINC000072115579 216011310 /nfs/dbraw/zinc/01/13/10/216011310.db2.gz NQIPVYIUBKJMIC-CQSZACIVSA-N 0 0 339.395 2.959 50 30 EFEARN Cc1c(CN2CCN(c3cc(C)cc(C)c3)C(=O)C2)cc(C#N)n1C ZINC000072144679 216030667 /nfs/dbraw/zinc/03/06/67/216030667.db2.gz XBALCIIBQYZBLA-UHFFFAOYSA-N 0 0 336.439 2.671 50 30 EFEARN N#Cc1cccc(N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)n1 ZINC000072161767 216049869 /nfs/dbraw/zinc/04/98/69/216049869.db2.gz SBVHMFABDAWONC-CQSZACIVSA-N 0 0 326.787 2.820 50 30 EFEARN CN1C(=O)C[C@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1c1ccc(F)cc1 ZINC000072242294 216081391 /nfs/dbraw/zinc/08/13/91/216081391.db2.gz AZMRXVGVAXJSGI-WMZOPIPTSA-N 0 0 337.354 2.855 50 30 EFEARN Cc1cc(C)n(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1C#N ZINC000000358329 209548310 /nfs/dbraw/zinc/54/83/10/209548310.db2.gz KVAIFENEZDHNLJ-QGMBQPNBSA-N 0 0 330.731 2.781 50 30 EFEARN COc1ccc(S(=O)(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1 ZINC000000355122 209547087 /nfs/dbraw/zinc/54/70/87/209547087.db2.gz AEMJPJXCQHRNTM-WOJGMQOQSA-N 0 0 343.408 2.797 50 30 EFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(C)cc2C)C1=O ZINC000000316518 209532708 /nfs/dbraw/zinc/53/27/08/209532708.db2.gz SICQJPAATZHQMU-OAQYLSRUSA-N 0 0 333.387 2.744 50 30 EFEARN CCOC(=O)C(=CNC1CC1)C(=O)c1cc(F)c(F)cc1Cl ZINC000000197657 209477804 /nfs/dbraw/zinc/47/78/04/209477804.db2.gz UUQBPARIUBTUKI-YFHOEESVSA-N 0 0 329.730 3.000 50 30 EFEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1 ZINC000028290302 212613525 /nfs/dbraw/zinc/61/35/25/212613525.db2.gz RUBJIDZSCXQWBJ-INIZCTEOSA-N 0 0 346.452 2.996 50 30 EFEARN CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1 ZINC000000053461 209391684 /nfs/dbraw/zinc/39/16/84/209391684.db2.gz VCVNLIPQNMPZMI-UHFFFAOYSA-N 0 0 333.442 2.715 50 30 EFEARN COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCCOC(C)C ZINC000040357818 238753745 /nfs/dbraw/zinc/75/37/45/238753745.db2.gz ODJVRCMHLNKZQA-QGZVFWFLSA-N 0 0 347.411 2.795 50 30 EFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1 ZINC000101773874 291302024 /nfs/dbraw/zinc/30/20/24/291302024.db2.gz CGHDKDJSZUBWGM-LYSGOOTNSA-N 0 0 347.798 2.596 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C ZINC000257356911 240312915 /nfs/dbraw/zinc/31/29/15/240312915.db2.gz LCDAMWASKLSANR-GBKBKVFGSA-N 0 0 346.467 2.665 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C ZINC000257357024 240312928 /nfs/dbraw/zinc/31/29/28/240312928.db2.gz LQEJOAGSAHRUCT-BULBTXNYSA-N 0 0 344.451 2.873 50 30 EFEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]12C ZINC000257356764 240313984 /nfs/dbraw/zinc/31/39/84/240313984.db2.gz KDHBHXVDYRGRDL-SAUNNNAKSA-N 0 0 346.467 2.665 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2ccc(-n3cccn3)cc2)o1 ZINC000216988295 241230600 /nfs/dbraw/zinc/23/06/00/241230600.db2.gz BJPCUHMPRYUWAM-UHFFFAOYSA-N 0 0 349.390 2.518 50 30 EFEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2ccsc2)cc1 ZINC000220191578 241433882 /nfs/dbraw/zinc/43/38/82/241433882.db2.gz UIHFBOOSGPXZCM-IAGOWNOFSA-N 0 0 342.420 2.515 50 30 EFEARN CCC(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000021799515 212251330 /nfs/dbraw/zinc/25/13/30/212251330.db2.gz IHAFCPNOSUYMJS-CMDGGOBGSA-N 0 0 336.395 2.775 50 30 EFEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1CCC(O)CC1 ZINC000227154928 242123950 /nfs/dbraw/zinc/12/39/50/242123950.db2.gz UUBQVMFRENCXHN-UHFFFAOYSA-N 0 0 338.161 2.530 50 30 EFEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(F)ccc32)CC1 ZINC000020738025 212166756 /nfs/dbraw/zinc/16/67/56/212166756.db2.gz AZKJGHZGFIDLOV-QGZVFWFLSA-N 0 0 331.391 2.626 50 30 EFEARN C=CCn1c2nc(-c3cnn(C)c3)cc(C(F)F)c2c(=O)[nH]c1=S ZINC000020604816 212152642 /nfs/dbraw/zinc/15/26/42/212152642.db2.gz NITOQLRJRSCDQA-UHFFFAOYSA-N 0 0 349.366 2.978 50 30 EFEARN Cc1nc(-c2ccccc2)nc(SCCN2CCOCC2)c1C#N ZINC000020590639 212150055 /nfs/dbraw/zinc/15/00/55/212150055.db2.gz POKZFJUTDGRTGB-UHFFFAOYSA-N 0 0 340.452 2.748 50 30 EFEARN N#CCSc1nnc(NN=Cc2ccc(Br)cc2)[nH]1 ZINC000020457354 212133098 /nfs/dbraw/zinc/13/30/98/212133098.db2.gz BJVUDRPAAUWDBY-VGOFMYFVSA-N 0 0 337.206 2.629 50 30 EFEARN CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N ZINC000020478055 212135382 /nfs/dbraw/zinc/13/53/82/212135382.db2.gz ZHUCYWNRUHIWBL-UHFFFAOYSA-N 0 0 345.472 2.566 50 30 EFEARN CCN1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 ZINC000020446660 212129819 /nfs/dbraw/zinc/12/98/19/212129819.db2.gz FSQSTYAZGZLPSU-VMPITWQZSA-N 0 0 326.375 2.998 50 30 EFEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN(C)C)C2=O)cc1OC ZINC000020265992 212114363 /nfs/dbraw/zinc/11/43/63/212114363.db2.gz MHXCWTVNIZLTFJ-XNTDXEJSSA-N 0 0 348.424 2.815 50 30 EFEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)sc2C1 ZINC000019902709 212081682 /nfs/dbraw/zinc/08/16/82/212081682.db2.gz NGUCHHJHPKUYRS-AGIUHOORSA-N 0 0 347.484 2.792 50 30 EFEARN Cc1cc(NCCCN2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000019594240 212050047 /nfs/dbraw/zinc/05/00/47/212050047.db2.gz FCBWSZQDQYVMJC-UHFFFAOYSA-N 0 0 349.438 2.802 50 30 EFEARN CCCCN1CN=C(Nc2nc(C)c3cc(OCC)ccc3n2)NC1 ZINC000019320739 212015112 /nfs/dbraw/zinc/01/51/12/212015112.db2.gz SIHQPORIRWPJHF-UHFFFAOYSA-N 0 0 342.447 2.534 50 30 EFEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N/C(=N\c2ccccc2)S1 ZINC000018137243 284366375 /nfs/dbraw/zinc/36/63/75/284366375.db2.gz FKYIBZSQDORCLZ-CQSZACIVSA-N 0 0 325.393 2.935 50 30 EFEARN C#CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O ZINC000013522057 211571667 /nfs/dbraw/zinc/57/16/67/211571667.db2.gz SRUZBKBXJVXZOP-VBKFSLOCSA-N 0 0 342.420 2.501 50 30 EFEARN CC(C)(C)CN1CCC[C@@]2(CCN(c3ncccc3C#N)C2)C1=O ZINC000426374451 247270939 /nfs/dbraw/zinc/27/09/39/247270939.db2.gz YKZDLPBOKSBXTM-IBGZPJMESA-N 0 0 326.444 2.818 50 30 EFEARN Cc1cc(C#N)c(N2CC[C@@]3(C2)CCCN(C(C)C)C3=O)nc1C ZINC000091519304 291667579 /nfs/dbraw/zinc/66/75/79/291667579.db2.gz QRFYVHQNBBNXCD-LJQANCHMSA-N 0 0 326.444 2.797 50 30 EFEARN COc1cccc([C@@H]2Nc3nonc3N=C3CCCC(=O)C32)c1OC ZINC000012388834 211365011 /nfs/dbraw/zinc/36/50/11/211365011.db2.gz CMCLCHGFFDMQDM-AWEZNQCLSA-N 0 0 342.355 2.673 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)Nc1ccc(F)c(F)c1 ZINC000012384436 211363437 /nfs/dbraw/zinc/36/34/37/211363437.db2.gz IZGLWCWPQNCQEF-SNVBAGLBSA-N 0 0 348.349 2.683 50 30 EFEARN C=CCN1c2cc(NC(=O)c3ccccc3OC)ccc2OCC1=O ZINC000012162640 211309649 /nfs/dbraw/zinc/30/96/49/211309649.db2.gz JAIGWOXDHLVYCD-UHFFFAOYSA-N 0 0 338.363 2.859 50 30 EFEARN COc1ccc(CN2C=C(O)C(c3nc4ccc(C)cc4[nH]3)C2=N)cc1 ZINC000011906263 211266468 /nfs/dbraw/zinc/26/64/68/211266468.db2.gz NGSQJTQLCVETRN-UHFFFAOYSA-N 0 0 348.406 2.592 50 30 EFEARN C=CCOc1ccc(C=C2SC(N)=NC2=O)cc1Br ZINC000009387258 211080082 /nfs/dbraw/zinc/08/00/82/211080082.db2.gz BVEZZGRFKCLZHE-YRNVUSSQSA-N 0 0 339.214 2.943 50 30 EFEARN C=CCn1c(CC)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009328424 211069120 /nfs/dbraw/zinc/06/91/20/211069120.db2.gz PUNWYUNSMKOZMY-UHFFFAOYSA-N 0 0 332.385 2.910 50 30 EFEARN CSc1ccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc1 ZINC000009349708 211072574 /nfs/dbraw/zinc/07/25/74/211072574.db2.gz MPEQJYSRQHXLCD-OVCLIPMQSA-N 0 0 330.442 2.869 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000008990666 211028785 /nfs/dbraw/zinc/02/87/85/211028785.db2.gz HBHSTBOCWHLFKN-PXNMLYILSA-N 0 0 328.295 2.994 50 30 EFEARN C#CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000006715863 210689252 /nfs/dbraw/zinc/68/92/52/210689252.db2.gz BMJCTOQOWYZXJM-UHFFFAOYSA-N 0 0 338.382 2.800 50 30 EFEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCC(C(N)=O)CC1 ZINC000096346441 218745516 /nfs/dbraw/zinc/74/55/16/218745516.db2.gz MLHWSXHQUIMNNS-LSDHHAIUSA-N 0 0 336.395 2.519 50 30 EFEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCCN1CCOCC1 ZINC000096346004 218745561 /nfs/dbraw/zinc/74/55/61/218745561.db2.gz ZLHNFKOGKNTSHL-HZPDHXFCSA-N 0 0 338.411 2.561 50 30 EFEARN O=C1Nc2ccccc2/C1=C1\S/C(=N\c2ccc(O)cc2)NC1=O ZINC000019794742 284928978 /nfs/dbraw/zinc/92/89/78/284928978.db2.gz MHLJDVDSEAUVCD-BUHFOSPRSA-N 0 0 337.360 2.606 50 30 EFEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Cl)ccc21 ZINC000005245292 210423379 /nfs/dbraw/zinc/42/33/79/210423379.db2.gz DCSPFKRJPMATFO-QGZVFWFLSA-N 0 0 331.755 2.926 50 30 EFEARN COC(=O)/C=C1\S/C(=N\c2ccccn2)N(c2ccccc2)C1=O ZINC000005243224 210422706 /nfs/dbraw/zinc/42/27/06/210422706.db2.gz BPPORPUKGGMQNY-OHNCOSGTSA-N 0 0 339.376 2.906 50 30 EFEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccccc2Cl)CC1=O ZINC000005214021 210415781 /nfs/dbraw/zinc/41/57/81/210415781.db2.gz HHJLMAOFCGRONF-UHFFFAOYSA-N 0 0 338.798 2.943 50 30 EFEARN COc1ccc(Cl)cc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O ZINC000005001083 210357714 /nfs/dbraw/zinc/35/77/14/210357714.db2.gz RHMBBWVQDCVNBS-UHFFFAOYSA-N 0 0 345.786 2.638 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)CC(=O)N2 ZINC000004944304 210333833 /nfs/dbraw/zinc/33/38/33/210333833.db2.gz WMPWXEIPPGFPHS-NSHDSACASA-N 0 0 343.408 2.531 50 30 EFEARN COc1ccc(OC)c(NC(=O)CSc2ncccc2C#N)c1 ZINC000007051432 208575753 /nfs/dbraw/zinc/57/57/53/208575753.db2.gz AYQULPAKFHXCEO-UHFFFAOYSA-N 0 0 329.381 2.701 50 30 EFEARN CC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(OC2CCCC2)cc1 ZINC000004842409 210295994 /nfs/dbraw/zinc/29/59/94/210295994.db2.gz OMVJKWZEOMNQNR-QGZVFWFLSA-N 0 0 339.399 2.872 50 30 EFEARN O=C(Nc1ccccc1)[C@H]1CC(=O)NC(Nc2ccc(F)cc2)=N1 ZINC000004814153 210285280 /nfs/dbraw/zinc/28/52/80/210285280.db2.gz ZTDPQNLOSDYVIG-CQSZACIVSA-N 0 0 326.331 2.770 50 30 EFEARN COc1ccc(C=CC(=O)N=C(N)Nc2nc3ccccc3o2)cc1 ZINC000004811572 210284085 /nfs/dbraw/zinc/28/40/85/210284085.db2.gz CQWJJSPMWXWBBU-DHZHZOJOSA-N 0 0 336.351 2.803 50 30 EFEARN COc1ccccc1/C=N/N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000004795973 210280244 /nfs/dbraw/zinc/28/02/44/210280244.db2.gz RZGCWBGFAPBQBK-AMRJIULGSA-N 0 0 344.436 2.723 50 30 EFEARN Cc1ccc(COc2ccc(C=NNc3[nH]c(=O)nnc3C)cc2)cc1 ZINC000004749832 210271060 /nfs/dbraw/zinc/27/10/60/210271060.db2.gz JGNZLCZDHGPQQD-RGVLZGJSSA-N 0 0 349.394 2.807 50 30 EFEARN O=c1[nH]c2cc3c(cc2cc1C=NN=c1[nH]c2ccccc2[nH]1)OCO3 ZINC000008740619 285199146 /nfs/dbraw/zinc/19/91/46/285199146.db2.gz LTFHQJQJFDVBFR-UFWORHAWSA-N 0 0 347.334 2.579 50 30 EFEARN C=CCN(C(=O)NCCCC)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000002768712 258047026 /nfs/dbraw/zinc/04/70/26/258047026.db2.gz MRMPPMNIZYXSPJ-MRXNPFEDSA-N 0 0 343.427 2.625 50 30 EFEARN C=CCN1C[C@H](C(=O)N(C)CCOc2cc(C)cc(C)c2)CCC1=O ZINC000055036410 258014995 /nfs/dbraw/zinc/01/49/95/258014995.db2.gz YESACPAGMLDLKZ-QGZVFWFLSA-N 0 0 344.455 2.565 50 30 EFEARN C=CCN(Cc1ccccc1C)C(=O)CCc1c(C)nc(=O)[nH]c1C ZINC000055060792 258015090 /nfs/dbraw/zinc/01/50/90/258015090.db2.gz BFVBLXYLYKGQPY-UHFFFAOYSA-N 0 0 339.439 2.843 50 30 EFEARN COc1ccc(C(=O)C=CNc2ccccc2C(N)=O)cc1OC ZINC000000465696 258048591 /nfs/dbraw/zinc/04/85/91/258048591.db2.gz IVVYYFJJRPPSAE-MDZDMXLPSA-N 0 0 326.352 2.611 50 30 EFEARN N#Cc1cccnc1N1CCN(Cc2c(Cl)cncc2Cl)CC1 ZINC000065422995 132809633 /nfs/dbraw/zinc/80/96/33/132809633.db2.gz KFWUAGOWUMZBPD-UHFFFAOYSA-N 0 0 348.237 2.977 50 30 EFEARN N#Cc1ccnc(N2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c1 ZINC000067818307 132813337 /nfs/dbraw/zinc/81/33/37/132813337.db2.gz YYXOGUTXYKVMFO-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN CCOC(=O)C1C(C)=Nc2c(C#N)cnn2[C@@H]1c1ccc(F)cc1 ZINC000071405470 285669972 /nfs/dbraw/zinc/66/99/72/285669972.db2.gz CUCCVHQWESDGJX-OAHLLOKOSA-N 0 0 326.331 2.746 50 30 EFEARN COc1cc2c(cc1-c1c(C#N)c(N)nc3c1CCCC3)OCCO2 ZINC000067820364 286252572 /nfs/dbraw/zinc/25/25/72/286252572.db2.gz MHWBQKPQDDPMNB-UHFFFAOYSA-N 0 0 337.379 2.861 50 30 EFEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000000081601 286360259 /nfs/dbraw/zinc/36/02/59/286360259.db2.gz WTRHMOSBUFSMIX-QGZVFWFLSA-N 0 0 339.347 2.890 50 30 EFEARN CN1C(=O)[C@H](c2ccccc2)CC12CCN(c1cc(C#N)ccn1)CC2 ZINC000095357658 277020265 /nfs/dbraw/zinc/02/02/65/277020265.db2.gz DMAZWUJRBRBBLH-SFHVURJKSA-N 0 0 346.434 2.938 50 30 EFEARN CC(=O)O/N=C1\CCCc2c1sc1nc3n(c(=O)c21)CCCCC3 ZINC000000359564 277092297 /nfs/dbraw/zinc/09/22/97/277092297.db2.gz XAWQKDDKFVQVNZ-XDHOZWIPSA-N 0 0 345.424 2.788 50 30 EFEARN CCC1N=NC(=S)N1N=Cc1ccc(OC(F)F)c(OC)c1 ZINC000008183010 281563238 /nfs/dbraw/zinc/56/32/38/281563238.db2.gz PJYAVWNEPOEFGG-FRKPEAEDSA-N 0 0 328.344 2.621 50 30 EFEARN Cn1cc(C#N)cc1C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 ZINC000081030588 292810098 /nfs/dbraw/zinc/81/00/98/292810098.db2.gz CPPNFHHVVRIOBK-INIZCTEOSA-N 0 0 325.368 2.707 50 30 EFEARN COCc1ncc(-c2c(C)c(-c3ccc(O)cc3)nc(N)c2C#N)cn1 ZINC000071388554 293339670 /nfs/dbraw/zinc/33/96/70/293339670.db2.gz PTWOVCLFWKHLCE-UHFFFAOYSA-N 0 0 347.378 2.820 50 30 EFEARN N#Cc1ccc([C@@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1 ZINC000036356934 294943732 /nfs/dbraw/zinc/94/37/32/294943732.db2.gz VLHJHRBLRDYNOS-ZDUSSCGKSA-N 0 0 340.408 2.975 50 30 EFEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)c(OC)c1 ZINC000001061921 295217942 /nfs/dbraw/zinc/21/79/42/295217942.db2.gz PXLLEZUXEDSPGF-MRXNPFEDSA-N 0 0 346.408 2.553 50 30 EFEARN O=c1[nH][nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000018195471 304624100 /nfs/dbraw/zinc/62/41/00/304624100.db2.gz XYUSCWMVQRYTGV-LBPRGKRZSA-N 0 0 326.312 2.588 50 30 EFEARN Nc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O ZINC000004384802 303503019 /nfs/dbraw/zinc/50/30/19/303503019.db2.gz VHTXHRSNMNSQEH-CYBMUJFWSA-N 0 0 342.358 2.517 50 30 EFEARN CCOC(=O)c1sccc1NC(=O)CSc1ncccc1C#N ZINC000071326957 472548521 /nfs/dbraw/zinc/54/85/21/472548521.db2.gz IKDKOXNEZGQEJU-UHFFFAOYSA-N 0 0 347.421 2.922 50 30 EFEARN COc1ccc([C@H](C)NC(=O)CSc2ncccc2C#N)cc1 ZINC000071326955 472548698 /nfs/dbraw/zinc/54/86/98/472548698.db2.gz BHAITUAEONAIOF-LBPRGKRZSA-N 0 0 327.409 2.931 50 30 EFEARN CCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1Cc1ccccc1 ZINC000082098493 473288077 /nfs/dbraw/zinc/28/80/77/473288077.db2.gz IGCVZHQEHRUDOZ-GOSISDBHSA-N 0 0 347.418 2.755 50 30 EFEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCC(C(N)=O)CC1 ZINC000096346439 473376881 /nfs/dbraw/zinc/37/68/81/473376881.db2.gz MLHWSXHQUIMNNS-GJZGRUSLSA-N 0 0 336.395 2.519 50 30 EFEARN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000078025 471319294 /nfs/dbraw/zinc/31/92/94/471319294.db2.gz RUPSKLXIUSAVHN-KRWDZBQOSA-N 0 0 338.363 2.575 50 30 biogenic EFEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000000085896 471321046 /nfs/dbraw/zinc/32/10/46/471321046.db2.gz TUHWNZKULWGTIC-IBGZPJMESA-N 0 0 325.339 2.819 50 30 EFEARN Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1 ZINC000000099237 471323085 /nfs/dbraw/zinc/32/30/85/471323085.db2.gz CVNILSGPAGCTHY-UHFFFAOYSA-N 0 0 328.397 2.859 50 30 EFEARN C[C@@H]1CN(c2oc(COc3ccc(F)cc3)nc2C#N)C[C@@H](C)O1 ZINC000000108737 471324578 /nfs/dbraw/zinc/32/45/78/471324578.db2.gz NANKRADVXHFNBL-VXGBXAGGSA-N 0 0 331.347 2.878 50 30 EFEARN COc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1OC ZINC000000136419 471327400 /nfs/dbraw/zinc/32/74/00/471327400.db2.gz VPMBYGIIPRZGRV-HMMYKYKNSA-N 0 0 325.412 2.860 50 30 EFEARN O=c1c2c3c(sc2ncn1/N=C\c1ccccc1O)CCCC3 ZINC000000192589 471332757 /nfs/dbraw/zinc/33/27/57/471332757.db2.gz GOKUSVIQUCOLNR-OCKHKDLRSA-N 0 0 325.393 2.925 50 30 EFEARN O=c1c2c3c(sc2ncn1/N=C/c1ccccc1O)CCCC3 ZINC000000192592 471332900 /nfs/dbraw/zinc/33/29/00/471332900.db2.gz GOKUSVIQUCOLNR-DJKKODMXSA-N 0 0 325.393 2.925 50 30 EFEARN N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2 ZINC000000198587 471333804 /nfs/dbraw/zinc/33/38/04/471333804.db2.gz JLSCORITCOMFAE-UHFFFAOYSA-N 0 0 330.185 2.882 50 30 aggregator EFEARN O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1ccccc1O ZINC000000223526 471337588 /nfs/dbraw/zinc/33/75/88/471337588.db2.gz URTJHCGEUQQNPX-CAOOACKPSA-N 0 0 344.168 2.930 50 30 EFEARN CSc1nc(-c2ccc(Br)cc2)c(C#N)c(=O)n1C ZINC000000297978 471345160 /nfs/dbraw/zinc/34/51/60/471345160.db2.gz HVTJPELYYNYENW-UHFFFAOYSA-N 0 0 336.214 2.803 50 30 EFEARN N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000000318931 471348287 /nfs/dbraw/zinc/34/82/87/471348287.db2.gz KHPDBBJWJMYIFR-UHFFFAOYSA-N 0 0 345.324 2.938 50 30 EFEARN CSc1nn(-c2cc(Oc3ccccc3C)ncn2)c(N)c1C#N ZINC000000385164 471353814 /nfs/dbraw/zinc/35/38/14/471353814.db2.gz PDAUIUXDGPFWMI-UHFFFAOYSA-N 0 0 338.396 2.939 50 30 EFEARN C=C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)c2cc(OC)ccc21 ZINC000000384076 471353927 /nfs/dbraw/zinc/35/39/27/471353927.db2.gz HRDURTWVXBTWLH-GOSISDBHSA-N 0 0 345.420 2.668 50 30 EFEARN CC1(C)CC(=O)C([C@@H](c2cccnc2)[C@H](C#N)C(N)=S)C(=O)C1 ZINC000000406181 471355194 /nfs/dbraw/zinc/35/51/94/471355194.db2.gz SPHUESUBWCXKME-FZMZJTMJSA-N 0 0 329.425 2.792 50 30 EFEARN O=[N+]([O-])c1ccc(Cl)c(/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000000439549 471359588 /nfs/dbraw/zinc/35/95/88/471359588.db2.gz XVIQPAAZINTJPR-OQLLNIDSSA-N 0 0 339.760 2.561 50 30 EFEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 ZINC000000444045 471361600 /nfs/dbraw/zinc/36/16/00/471361600.db2.gz KTDSAGIJCIJEEC-CYBMUJFWSA-N 0 0 336.185 2.920 50 30 EFEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000000478856 471365514 /nfs/dbraw/zinc/36/55/14/471365514.db2.gz UTUZAAABGAMWRL-LICLKQGHSA-N 0 0 338.816 2.969 50 30 EFEARN COc1ccc(O)c(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)c1 ZINC000000500593 471366470 /nfs/dbraw/zinc/36/64/70/471366470.db2.gz FCAPAOLZSPINEG-ZVBGSRNCSA-N 0 0 348.362 2.783 50 30 EFEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccccc4F)c3=O)c2c1 ZINC000000501157 471366699 /nfs/dbraw/zinc/36/66/99/471366699.db2.gz PSMMWHFJKLSOEO-ZVBGSRNCSA-N 0 0 336.326 2.908 50 30 EFEARN N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCCC1 ZINC000000522978 471367335 /nfs/dbraw/zinc/36/73/35/471367335.db2.gz YTTGVQINZCUQAD-AWEZNQCLSA-N 0 0 335.411 2.506 50 30 EFEARN C=CCN1C(=O)N/C(=C/c2ccc(OC)c(Br)c2)C1=O ZINC000000561104 471371863 /nfs/dbraw/zinc/37/18/63/471371863.db2.gz IHPDQOZMLSVOCT-DHZHZOJOSA-N 0 0 337.173 2.536 50 30 EFEARN Cn1ncc(C#N)c1NC(=O)c1cc(-c2ccccc2Cl)on1 ZINC000000815186 471376535 /nfs/dbraw/zinc/37/65/35/471376535.db2.gz VUFGTGRPLMNGQK-UHFFFAOYSA-N 0 0 327.731 2.852 50 30 EFEARN N#Cc1cccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)c1 ZINC000001098881 471381749 /nfs/dbraw/zinc/38/17/49/471381749.db2.gz OCDOOSNITJEQJO-UHFFFAOYSA-N 0 0 338.754 2.560 50 30 EFEARN COc1cc(/C=C2\S/C(=N/c3ccc(O)cc3)NC2=O)ccc1O ZINC000001202683 471382253 /nfs/dbraw/zinc/38/22/53/471382253.db2.gz VRONASVIJLMDQP-DHDCSXOGSA-N 0 0 342.376 2.998 50 30 EFEARN COc1ccc(OC)c(C=NN2C(=S)N=NC2c2cccnc2)c1 ZINC000001242204 471384303 /nfs/dbraw/zinc/38/43/03/471384303.db2.gz PARRSPNWAWYGJY-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN C=CCN1c2ccccc2[C@](O)([C@H]2CCc3ccccc3C2=O)C1=O ZINC000001320430 471385054 /nfs/dbraw/zinc/38/50/54/471385054.db2.gz UROHUNKSUJESGO-UWJYYQICSA-N 0 0 333.387 2.852 50 30 EFEARN C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(C)(=O)=O ZINC000001388701 471388848 /nfs/dbraw/zinc/38/88/48/471388848.db2.gz RKQJICLWSKRQHK-UHFFFAOYSA-N 0 0 343.758 2.553 50 30 EFEARN Cc1ccccc1NC(=NOC(=O)c1ccccc1)c1nonc1N ZINC000002067669 471401192 /nfs/dbraw/zinc/40/11/92/471401192.db2.gz HYQVCXIFFVOPCX-UHFFFAOYSA-N 0 0 337.339 2.591 50 30 EFEARN CCOc1ccc(N=C(NC(C)=O)Nc2nc(C)cc(C)n2)cc1 ZINC000002183202 471403104 /nfs/dbraw/zinc/40/31/04/471403104.db2.gz ZJIQBIXGHAXABP-UHFFFAOYSA-N 0 0 327.388 2.728 50 30 EFEARN COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1 ZINC000002402606 471406237 /nfs/dbraw/zinc/40/62/37/471406237.db2.gz VVGBJIHPXOUOIG-YBFXNURJSA-N 0 0 343.408 2.797 50 30 EFEARN C=CCNC(=S)Nc1c2cc(OC)ccc2[nH]c1C(=O)OCC ZINC000002357181 471407280 /nfs/dbraw/zinc/40/72/80/471407280.db2.gz LOISQTICFCRLBZ-UHFFFAOYSA-N 0 0 333.413 2.826 50 30 EFEARN COC(=O)c1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000002506468 471410217 /nfs/dbraw/zinc/41/02/17/471410217.db2.gz MFIXNRCVUOIDGB-WOJGMQOQSA-N 0 0 343.408 2.802 50 30 EFEARN CCOC(=O)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 ZINC000002735225 471418831 /nfs/dbraw/zinc/41/88/31/471418831.db2.gz MZYUYKPSEFSLDS-UHFFFAOYSA-N 0 0 341.776 2.922 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000002981151 471430253 /nfs/dbraw/zinc/43/02/53/471430253.db2.gz GYCMMZCDLHTCSH-QGZVFWFLSA-N 0 0 347.436 2.906 50 30 EFEARN C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl ZINC000003133288 471433328 /nfs/dbraw/zinc/43/33/28/471433328.db2.gz OELWCIWAXWKJQI-UHFFFAOYSA-N 0 0 327.693 2.908 50 30 EFEARN COc1ccccc1CC(=N)NOC(=O)c1cccc([N+](=O)[O-])c1C ZINC000004551546 471467765 /nfs/dbraw/zinc/46/77/65/471467765.db2.gz BGYAWMGHQNKEHV-UHFFFAOYSA-N 0 0 343.339 2.584 50 30 EFEARN COc1ccccc1N1CCN(/N=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000005052584 471485553 /nfs/dbraw/zinc/48/55/53/471485553.db2.gz BPOLBBXOCLEQRW-RGEXLXHISA-N 0 0 340.383 2.760 50 30 EFEARN CCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000005190032 471490387 /nfs/dbraw/zinc/49/03/87/471490387.db2.gz ZAMVBYSBDZJLIX-ZDUSSCGKSA-N 0 0 338.791 2.770 50 30 EFEARN CC[N-]C(=S)[NH+]=C(NCc1ccccc1)Nc1nc(C)cc(C)n1 ZINC000005274185 471497187 /nfs/dbraw/zinc/49/71/87/471497187.db2.gz VCQYVVCKAKQXAM-UHFFFAOYSA-N 0 0 342.472 2.546 50 30 EFEARN C/C(=N\N1CCN(c2ccccn2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000005369890 471502546 /nfs/dbraw/zinc/50/25/46/471502546.db2.gz BOVGZURAPAKBLH-XMHGGMMESA-N 0 0 325.372 2.536 50 30 EFEARN O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2 ZINC000005441847 471505799 /nfs/dbraw/zinc/50/57/99/471505799.db2.gz JPIUEIKISYXEON-AWEZNQCLSA-N 0 0 345.746 2.862 50 30 EFEARN CC(C)(C)[C@H](CO)/N=C/c1cccc(/C=N/[C@@H](CO)C(C)(C)C)n1 ZINC000005496415 471509015 /nfs/dbraw/zinc/50/90/15/471509015.db2.gz GDJLDNNIMXZFGB-SJULNKISSA-N 0 0 333.476 2.733 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005853179 471522950 /nfs/dbraw/zinc/52/29/50/471522950.db2.gz MBJZLKRKNDUXQH-OAHLLOKOSA-N 0 0 342.307 2.672 50 30 EFEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccccn2)cc1 ZINC000005906394 471525355 /nfs/dbraw/zinc/52/53/55/471525355.db2.gz AENKDMLHIHXZCD-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN CCC[C@@H](C)C1(CC)C(=O)NC(=Nc2cccc(OC)c2)NC1=O ZINC000006204807 471535951 /nfs/dbraw/zinc/53/59/51/471535951.db2.gz BRYQSIBPKPQMTM-GFCCVEGCSA-N 0 0 331.416 2.761 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006239955 471536680 /nfs/dbraw/zinc/53/66/80/471536680.db2.gz WEUFUFRPELSURB-MRXNPFEDSA-N 0 0 339.347 2.570 50 30 EFEARN CCCC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21 ZINC000006273122 471538620 /nfs/dbraw/zinc/53/86/20/471538620.db2.gz DUNHHJIMSHSKLR-CLPQOKMOSA-N 0 0 332.396 2.741 50 30 biogenic EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006493589 471547291 /nfs/dbraw/zinc/54/72/91/471547291.db2.gz CXHDXNQKLQHDRJ-OAHLLOKOSA-N 0 0 338.319 2.803 50 30 EFEARN C=CCSc1nnc(NC(=O)[C@@H]2COc3ccccc3O2)s1 ZINC000006602672 471553811 /nfs/dbraw/zinc/55/38/11/471553811.db2.gz RIWYYVVAYZAYCS-NSHDSACASA-N 0 0 335.410 2.595 50 30 EFEARN C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Cl)cn1 ZINC000006698356 471559850 /nfs/dbraw/zinc/55/98/50/471559850.db2.gz ACKMYVAEQCWHCA-UHFFFAOYSA-N 0 0 337.836 2.806 50 30 EFEARN COC(=O)CSc1nc(-c2ccc(OC)cc2)nc(C)c1C#N ZINC000006759731 471566987 /nfs/dbraw/zinc/56/69/87/471566987.db2.gz GTOJCEUDMWTFED-UHFFFAOYSA-N 0 0 329.381 2.597 50 30 EFEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccccc2F)n1 ZINC000006764222 471567168 /nfs/dbraw/zinc/56/71/68/471567168.db2.gz HBCRVBXIRKYJHZ-UHFFFAOYSA-N 0 0 336.330 2.542 50 30 EFEARN COc1cc(/C=C/C(=O)c2nn(C)cc2Cl)cc(OC)c1OC ZINC000006827976 471572653 /nfs/dbraw/zinc/57/26/53/471572653.db2.gz VGVRVLSMHMAXOP-AATRIKPKSA-N 0 0 336.775 2.995 50 30 EFEARN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1c1ccccc1 ZINC000006864446 471575352 /nfs/dbraw/zinc/57/53/52/471575352.db2.gz CEESHTXCKMMXKD-NGWPFTMJSA-N 0 0 340.364 2.889 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nonc3N[C@H]2c2cccc(O)c2)C1 ZINC000007010032 471584669 /nfs/dbraw/zinc/58/46/69/471584669.db2.gz FNJKOLJIYKPGRY-AWEZNQCLSA-N 0 0 326.356 2.997 50 30 EFEARN C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1 ZINC000008391185 471685502 /nfs/dbraw/zinc/68/55/02/471685502.db2.gz MXHGJGSUHORCGU-UHFFFAOYSA-N 0 0 328.441 2.846 50 30 EFEARN C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000008493369 471690164 /nfs/dbraw/zinc/69/01/64/471690164.db2.gz LSERQKZBJQUJOO-CSKARUKUSA-N 0 0 346.452 2.792 50 30 EFEARN C#CCOc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000008570539 471693947 /nfs/dbraw/zinc/69/39/47/471693947.db2.gz YJDMRYVBRQCVHQ-UHFFFAOYSA-N 0 0 347.374 2.987 50 30 EFEARN COc1ccccc1CC(=N)NOC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000008574816 471694627 /nfs/dbraw/zinc/69/46/27/471694627.db2.gz XKNMHYBWPOWHGN-UHFFFAOYSA-N 0 0 343.339 2.584 50 30 EFEARN CCCOc1ccc(-c2nc(SC)[n-]c(=O)c2C#N)cc1OC ZINC000008654672 471697171 /nfs/dbraw/zinc/69/71/71/471697171.db2.gz VNIOTTIKBZKSGU-UHFFFAOYSA-N 0 0 331.397 2.828 50 30 EFEARN CCCCS(=O)(=O)c1nnc(NC(=O)c2cccs2)s1 ZINC000008768762 471705313 /nfs/dbraw/zinc/70/53/13/471705313.db2.gz BRYKNVMAYYBUKU-UHFFFAOYSA-N 0 0 331.444 2.810 50 30 EFEARN COc1cc(CN=NC(=S)NCc2ccco2)cc(OC)c1OC ZINC000008860081 471706461 /nfs/dbraw/zinc/70/64/61/471706461.db2.gz BBGXSCIKASXCPD-GIJQJNRQSA-N 0 0 349.412 2.715 50 30 EFEARN CC(C)N1/C(=C/c2cccnc2)C(=O)c2ccccc2S1(=O)=O ZINC000009420782 471716131 /nfs/dbraw/zinc/71/61/31/471716131.db2.gz GEOSNWNTIZRROG-XNTDXEJSSA-N 0 0 328.393 2.718 50 30 EFEARN C=CCc1cccc2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c(=O)oc21 ZINC000011565759 471754631 /nfs/dbraw/zinc/75/46/31/471754631.db2.gz HCZBNNXBJCJAER-STQMWFEESA-N 0 0 327.380 2.771 50 30 EFEARN C#Cc1cccc(C(=O)NC[C@@H]2CC(Cc3ccc(F)cc3)=NO2)c1 ZINC000011965770 471762521 /nfs/dbraw/zinc/76/25/21/471762521.db2.gz GNHXBIYKJNSZJT-IBGZPJMESA-N 0 0 336.366 2.924 50 30 EFEARN C=CCN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 ZINC000012343746 471772930 /nfs/dbraw/zinc/77/29/30/471772930.db2.gz ABTYBCGWHPXXMF-UHFFFAOYSA-N 0 0 329.227 2.702 50 30 EFEARN COc1ccc(C(=O)ONC(=N)c2ccc(Cl)cc2)c(OC)c1 ZINC000012655334 471787085 /nfs/dbraw/zinc/78/70/85/471787085.db2.gz HZUGJJVOPNZAOM-UHFFFAOYSA-N 0 0 334.759 2.835 50 30 EFEARN C=CCNC(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc(C)c1)C2=O ZINC000012711221 471791674 /nfs/dbraw/zinc/79/16/74/471791674.db2.gz MEPLYWKTQWYFGR-HXUWFJFHSA-N 0 0 341.455 2.705 50 30 EFEARN CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2 ZINC000013115547 471816442 /nfs/dbraw/zinc/81/64/42/471816442.db2.gz RGMLPLCSNQEKLO-UHFFFAOYSA-N 0 0 327.476 2.999 50 30 EFEARN COc1ccccc1N1CCN(/N=C(\C)c2ccccc2O)CC1 ZINC000013126512 471817687 /nfs/dbraw/zinc/81/76/87/471817687.db2.gz BGMIIVGOZQDOIA-HMMYKYKNSA-N 0 0 325.412 2.947 50 30 EFEARN C=CCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000013370374 471827103 /nfs/dbraw/zinc/82/71/03/471827103.db2.gz XLRRVVKABWCRIT-QINSGFPZSA-N 0 0 330.409 2.554 50 30 EFEARN CC(C)c1c(C#N)c(N)nc(Sc2ncccc2[N+](=O)[O-])c1C#N ZINC000013575923 471833087 /nfs/dbraw/zinc/83/30/87/471833087.db2.gz VVTYQZWEFRGQRB-UHFFFAOYSA-N 0 0 340.368 2.985 50 30 EFEARN COc1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1Cl ZINC000013723872 471841134 /nfs/dbraw/zinc/84/11/34/471841134.db2.gz KNLWBFRTKJHHJS-UHFFFAOYSA-N 0 0 335.816 2.830 50 30 EFEARN COc1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)cc1 ZINC000013893011 471845171 /nfs/dbraw/zinc/84/51/71/471845171.db2.gz WRHFUHFYJLUBQL-HKWRFOASSA-N 0 0 325.412 2.860 50 30 EFEARN C=CCC(=O)N1CC[C@]2(C1)CCCN(Cc1ccccc1F)C2=O ZINC000015070543 471887754 /nfs/dbraw/zinc/88/77/54/471887754.db2.gz STROWUKDXYMDOM-IBGZPJMESA-N 0 0 330.403 2.743 50 30 EFEARN CCCCCS(=O)(=O)N1C(=O)CS/C1=N\c1ccccc1 ZINC000016043895 471924247 /nfs/dbraw/zinc/92/42/47/471924247.db2.gz RDFBKFLTHXTRAD-PFONDFGASA-N 0 0 326.443 2.770 50 30 EFEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1 ZINC000017072385 471956129 /nfs/dbraw/zinc/95/61/29/471956129.db2.gz USLNQJPMZGFUOO-WQRHYEAKSA-N 0 0 348.424 2.708 50 30 EFEARN CCOC(=O)CS/C(=N\Nc1ccc(Cl)cc1)C(=O)OCC ZINC000017111026 471956303 /nfs/dbraw/zinc/95/63/03/471956303.db2.gz FCRSPGLWPZHHLE-LGMDPLHJSA-N 0 0 344.820 2.925 50 30 EFEARN CCCc1ccc(S(=O)(=O)N/N=C\c2cccc(OC)c2O)cc1 ZINC000017072386 471956633 /nfs/dbraw/zinc/95/66/33/471956633.db2.gz OQIUJLIFEICRRH-PDGQHHTCSA-N 0 0 348.424 2.666 50 30 EFEARN COc1cc(/C=C2\S/C(=N/c3cccnc3)NC2=O)ccc1O ZINC000017251375 471958591 /nfs/dbraw/zinc/95/85/91/471958591.db2.gz BETVNUBAXKRNPM-ZSOIEALJSA-N 0 0 327.365 2.687 50 30 EFEARN COc1cc(/C=C2/S/C(=N/c3ccc(O)cc3)NC2=O)ccc1O ZINC000018084887 471968493 /nfs/dbraw/zinc/96/84/93/471968493.db2.gz VRONASVIJLMDQP-OQLLNIDSSA-N 0 0 342.376 2.998 50 30 EFEARN Cc1cccc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)c1 ZINC000018209874 471972328 /nfs/dbraw/zinc/97/23/28/471972328.db2.gz IFQPXHCNAAIKPM-SFQUDFHCSA-N 0 0 340.386 2.905 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 ZINC000019300860 471978354 /nfs/dbraw/zinc/97/83/54/471978354.db2.gz HIEYXBURGQZTNM-INIZCTEOSA-N 0 0 326.396 2.859 50 30 EFEARN Cc1ccsc1/C=N/OC(=O)c1nn(C)cc1Br ZINC000022107554 472009651 /nfs/dbraw/zinc/00/96/51/472009651.db2.gz ZPNQPXRLYMYVRJ-WLRTZDKTSA-N 0 0 328.191 2.743 50 30 EFEARN COc1ccc(OC)c(C(=O)C=CNc2ccc(C(N)=O)cc2)c1 ZINC000044843361 472343516 /nfs/dbraw/zinc/34/35/16/472343516.db2.gz RLDLRMKEUHIAGL-MDZDMXLPSA-N 0 0 326.352 2.611 50 30 EFEARN CCOC(=O)c1ccc(OC/C(=N/O)c2ccc(O)cc2O)cc1 ZINC000032502195 472442665 /nfs/dbraw/zinc/44/26/65/472442665.db2.gz WDTUSKUDIFYLFJ-SDXDJHTJSA-N 0 0 331.324 2.532 50 30 EFEARN COCc1cc(C)nc(N=NCc2cccc([N+](=O)[O-])c2)c1C#N ZINC000098087091 472517106 /nfs/dbraw/zinc/51/71/06/472517106.db2.gz WHIPKRITEZAOHJ-NVMNQCDNSA-N 0 0 325.328 2.762 50 30 EFEARN CN(C)/C=N/C(=O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 ZINC000100256350 472526443 /nfs/dbraw/zinc/52/64/43/472526443.db2.gz MDZSZKUCSNPRCS-FBCYGCLPSA-N 0 0 345.712 2.670 50 30 EFEARN Cc1nn(C)c(C)c1-c1cc(-c2cccc3nonc32)c(C#N)c(N)n1 ZINC000071523760 472553790 /nfs/dbraw/zinc/55/37/90/472553790.db2.gz AGOYOOHQDRNEQX-UHFFFAOYSA-N 0 0 345.366 2.756 50 30 EFEARN COc1ccc(-c2cc(-c3cc(C#N)n(C)c3C)c(C#N)c(N)n2)cn1 ZINC000071730535 472556791 /nfs/dbraw/zinc/55/67/91/472556791.db2.gz MXDASKGBFNOAGK-UHFFFAOYSA-N 0 0 344.378 2.792 50 30 EFEARN CC[C@@H]1CN(c2cccc(C#N)n2)CCC(=O)N1Cc1ccccc1 ZINC000071745801 472556948 /nfs/dbraw/zinc/55/69/48/472556948.db2.gz MOMISEJHYHQMMJ-GOSISDBHSA-N 0 0 334.423 2.971 50 30 EFEARN C=CCn1cc(-c2c3c(nc(N)c2C#N)-c2cccc(O)c2C3)cn1 ZINC000071754761 472560415 /nfs/dbraw/zinc/56/04/15/472560415.db2.gz KYZZYOJTBWKUBC-UHFFFAOYSA-N 0 0 329.363 2.862 50 30 EFEARN Cc1ccc(-c2c(C#N)c(N)nc3c2CN(c2ncccn2)CC3)s1 ZINC000071771132 472562952 /nfs/dbraw/zinc/56/29/52/472562952.db2.gz IILYJSHGWMOYQM-UHFFFAOYSA-N 0 0 348.435 2.925 50 30 EFEARN Cc1cc(=O)c(C#N)c(SCC(=O)Nc2ccc(C)c(C)c2)[nH]1 ZINC000102094095 472564547 /nfs/dbraw/zinc/56/45/47/472564547.db2.gz JCNZSIVZLZWHKI-UHFFFAOYSA-N 0 0 327.409 2.903 50 30 EFEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1Cl ZINC000090610499 472642766 /nfs/dbraw/zinc/64/27/66/472642766.db2.gz BSQRMGYWKXHDEY-UHFFFAOYSA-N 0 0 343.766 2.881 50 30 EFEARN CC(C)N1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2 ZINC000091364907 472760094 /nfs/dbraw/zinc/76/00/94/472760094.db2.gz SWRGUBMRROUVRJ-UHFFFAOYSA-N 0 0 339.439 2.811 50 30 EFEARN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C1 ZINC000091416922 472764370 /nfs/dbraw/zinc/76/43/70/472764370.db2.gz QXXBXIKMPHJLJF-IBGZPJMESA-N 0 0 348.443 2.919 50 30 EFEARN C[C@H](C(=O)Nc1nccs1)N(CC#Cc1ccccc1)C1CC1 ZINC000065383623 472930938 /nfs/dbraw/zinc/93/09/38/472930938.db2.gz XIKNUNAJAOGZRW-CQSZACIVSA-N 0 0 325.437 2.986 50 30 EFEARN Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@H]2c1cc(C#CCO)cs1 ZINC000065396359 472932099 /nfs/dbraw/zinc/93/20/99/472932099.db2.gz ZXEYIBNBJWOBSM-LBPRGKRZSA-N 0 0 343.452 2.597 50 30 EFEARN Cc1csc([C@@H]2CN(CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065463308 472948464 /nfs/dbraw/zinc/94/84/64/472948464.db2.gz BIIVSNSRDJKNAW-INIZCTEOSA-N 0 0 329.425 2.776 50 30 EFEARN CC(C)(C)C(=O)Nc1ncc(F)c(C#N)c1I ZINC000066054393 473043842 /nfs/dbraw/zinc/04/38/42/473043842.db2.gz NEYLPDAXAYJYQW-UHFFFAOYSA-N 0 0 347.131 2.682 50 30 EFEARN COc1ccc(C(=O)[C@@H](C#N)c2cc3c(c(OC)c2)OCO3)cc1 ZINC000066091386 473045060 /nfs/dbraw/zinc/04/50/60/473045060.db2.gz ZYBVECSLEHAFHK-AWEZNQCLSA-N 0 0 325.320 2.923 50 30 EFEARN CCCS(=O)(=O)N1CCC(COCc2ccc(C#N)cc2)CC1 ZINC000075156606 473142172 /nfs/dbraw/zinc/14/21/72/473142172.db2.gz YZBXJBDKJUNVON-UHFFFAOYSA-N 0 0 336.457 2.527 50 30 EFEARN C[C@H](NC=C1C(=O)NC(=Cc2ccc(O)cc2)C1=O)c1ccccc1 ZINC000110312294 473151859 /nfs/dbraw/zinc/15/18/59/473151859.db2.gz AFXGWBWKUMEFTC-NPQVEVFTSA-N 0 0 334.375 2.667 50 30 EFEARN Cn1cc(CC[N@H+](C)[C@H](C(=O)[O-])c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000095388817 473194738 /nfs/dbraw/zinc/19/47/38/473194738.db2.gz YZBIJEHALLRFNG-KRWDZBQOSA-N 0 0 340.427 2.521 50 30 EFEARN COc1ccc(S(=O)(=O)/C(=N/Nc2ccc(C)cc2)C(C)=O)cc1 ZINC000096511626 473456034 /nfs/dbraw/zinc/45/60/34/473456034.db2.gz ZIUAEBXIKZTDTN-HTXNQAPBSA-N 0 0 346.408 2.792 50 30 EFEARN N#Cc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCc2ccccc2)c1 ZINC000220526137 474155759 /nfs/dbraw/zinc/15/57/59/474155759.db2.gz QDEFPCJOOXMAPA-MOPGFXCFSA-N 0 0 336.391 2.662 50 30 EFEARN Cc1cc(C)n(CC(=O)Nc2ccc(OC(F)F)cc2)c(=O)c1C#N ZINC000223245190 474182193 /nfs/dbraw/zinc/18/21/93/474182193.db2.gz PVFJQXSTSKUOMT-UHFFFAOYSA-N 0 0 347.321 2.577 50 30 EFEARN C[C@@H](C(=O)NC1CCCC1)N1CCC(C#N)(c2ccccc2)CC1 ZINC000244595107 474565477 /nfs/dbraw/zinc/56/54/77/474565477.db2.gz DOUFMEJELLFQHI-INIZCTEOSA-N 0 0 325.456 2.991 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@]1(O)CC[C@H]2C(=O)CO ZINC000254478528 474773177 /nfs/dbraw/zinc/77/31/77/474773177.db2.gz XKCAPZYNIKDWOX-GHMDXEKNSA-N 0 0 346.467 2.811 50 30 EFEARN N#Cc1cnc2ccc(Cl)cc2c1N[C@H]1CC(=O)N2CCCC[C@H]12 ZINC000328834549 475055061 /nfs/dbraw/zinc/05/50/61/475055061.db2.gz WTUZIOCNVMNPCD-JKSUJKDBSA-N 0 0 340.814 2.747 50 30 EFEARN N#Cc1ccc(N2CCC3(CC2)OCCc2ccsc23)nc1N ZINC000583704230 478921570 /nfs/dbraw/zinc/92/15/70/478921570.db2.gz ZMXRTLOYISCBDX-UHFFFAOYSA-N 0 0 326.425 2.665 50 30 EFEARN N#Cc1ccc(C2=CCN(C(=O)[C@H]3CCn4cncc4C3)CC2)cc1 ZINC000611247370 479322232 /nfs/dbraw/zinc/32/22/32/479322232.db2.gz NNFZTVDFCNGHKK-SFHVURJKSA-N 0 0 332.407 2.633 50 30 EFEARN N#Cc1ccc(C2=CCN(C(=O)[C@@H]3CCn4cncc4C3)CC2)cc1 ZINC000611247369 479322780 /nfs/dbraw/zinc/32/27/80/479322780.db2.gz NNFZTVDFCNGHKK-GOSISDBHSA-N 0 0 332.407 2.633 50 30 EFEARN C#CCN(CC=C)C(=O)c1cc(Cn2cnc3cc(C)c(C)cc32)n[nH]1 ZINC000012433646 518257803 /nfs/dbraw/zinc/25/78/03/518257803.db2.gz XVQRUBUDBLXLQY-UHFFFAOYSA-N 0 0 347.422 2.686 50 30 EFEARN c1nn(Cc2ccccc2)c2ncnc(N=NCc3cccnc3)c12 ZINC000005683635 518377657 /nfs/dbraw/zinc/37/76/57/518377657.db2.gz IYYVYKOERSXQCA-LSHDLFTRSA-N 0 0 329.367 2.716 50 30 EFEARN C/C(=N/NC(N)=S)c1ccccc1OCc1cnc(Cl)s1 ZINC000004091809 518451595 /nfs/dbraw/zinc/45/15/95/518451595.db2.gz CLFUHFKSQXLVCJ-IUXPMGMMSA-N 0 0 340.861 2.933 50 30 EFEARN CC(=O)Nc1n[nH]c(CC(=O)N(Cc2cccc(C)c2)C(C)C)n1 ZINC000055358834 518478490 /nfs/dbraw/zinc/47/84/90/518478490.db2.gz 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/nfs/dbraw/zinc/12/21/30/283122130.db2.gz MHFINVWIDPVGJM-JZJYNLBNSA-N 0 0 334.291 2.544 50 30 EFEARN COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-] ZINC000020790810 202055084 /nfs/dbraw/zinc/05/50/84/202055084.db2.gz AMHVJLFJKKQDCM-UHFFFAOYSA-N 0 0 326.356 2.971 50 30 EFEARN COC(=O)CSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 ZINC000020572813 202049392 /nfs/dbraw/zinc/04/93/92/202049392.db2.gz DXUFDVOFOVNXOG-UHFFFAOYSA-N 0 0 331.441 2.697 50 30 EFEARN COC(=O)c1cc(-c2cccc(OC(F)F)c2)nc2c(C#N)cnn21 ZINC000020605744 202050077 /nfs/dbraw/zinc/05/00/77/202050077.db2.gz SPXKUEIBSVXSKV-UHFFFAOYSA-N 0 0 344.277 2.656 50 30 EFEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccccc1 ZINC000022170936 202079561 /nfs/dbraw/zinc/07/95/61/202079561.db2.gz QVRZSFPZCRZFBQ-CLXYIWAZSA-N 0 0 325.393 2.556 50 30 EFEARN CC(=O)N1CCN(c2oc(/C=C/c3ccc(C)cc3)nc2C#N)CC1 ZINC000021799558 202071232 /nfs/dbraw/zinc/07/12/32/202071232.db2.gz XEXMCUBIRWAMRQ-BQYQJAHWSA-N 0 0 336.395 2.694 50 30 EFEARN COc1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)cc1OC ZINC000022608043 202088267 /nfs/dbraw/zinc/08/82/67/202088267.db2.gz YWXXGGKFIJNBAA-QGHHPUGFSA-N 0 0 340.383 2.563 50 30 EFEARN COc1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)c(OC)c1 ZINC000022608027 202088877 /nfs/dbraw/zinc/08/88/77/202088877.db2.gz PHGUCKHXFCGNES-QGHHPUGFSA-N 0 0 340.383 2.563 50 30 EFEARN CNC(=O)N(O)[C@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004795153 283343053 /nfs/dbraw/zinc/34/30/53/283343053.db2.gz BJUPOYYZMDEACS-CULDGANSSA-N 0 0 344.487 2.551 50 30 EFEARN O=S(=O)(N/N=C\c1ccc(O)c(O)c1)c1ccc2ccccc2c1 ZINC000032575684 202227068 /nfs/dbraw/zinc/22/70/68/202227068.db2.gz GIAJAFSCFZCNPY-WQRHYEAKSA-N 0 0 342.376 2.563 50 30 EFEARN C=CCOc1ccc(/C=N\NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000032577595 202227323 /nfs/dbraw/zinc/22/73/23/202227323.db2.gz YUGNADHEMXYOJR-AQTBWJFISA-N 0 0 346.408 2.572 50 30 EFEARN COC(=O)c1ccc(C)c(Nc2nc(N)nc(NC(C)C)c2C#N)c1 ZINC000034659076 212979961 /nfs/dbraw/zinc/97/99/61/212979961.db2.gz UYMWHULOWYIDQQ-UHFFFAOYSA-N 0 0 340.387 2.589 50 30 EFEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccc(Cl)cc1 ZINC000007424992 283409114 /nfs/dbraw/zinc/40/91/14/283409114.db2.gz GRUGVJPJBRNBPW-UHFFFAOYSA-N 0 0 338.798 2.929 50 30 EFEARN Cc1nnc(N2CCC[C@@H](c3noc(C(C)C)n3)C2)c(C#N)c1C ZINC000072279250 202360495 /nfs/dbraw/zinc/36/04/95/202360495.db2.gz LQEIXBUARQNBGQ-CYBMUJFWSA-N 0 0 326.404 2.856 50 30 EFEARN N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1 ZINC000072433715 216228290 /nfs/dbraw/zinc/22/82/90/216228290.db2.gz SHUCLZYYVOYAIT-UHFFFAOYSA-N 0 0 349.419 2.525 50 30 EFEARN Cc1nn2c(nc(C)cc2N2CCN(c3ccccc3C#N)CC2)c1C ZINC000072431921 216225346 /nfs/dbraw/zinc/22/53/46/216225346.db2.gz OHKPRZSYFQVBRR-UHFFFAOYSA-N 0 0 346.438 2.853 50 30 EFEARN N#Cc1cccnc1NC[C@H]1CCN(c2ncnc3sccc32)C1 ZINC000065475328 201154385 /nfs/dbraw/zinc/15/43/85/201154385.db2.gz PFCFPHWNMAUEQS-GFCCVEGCSA-N 0 0 336.424 2.896 50 30 EFEARN N#Cc1ccc(CCC(=O)N[C@@H](Cn2nccn2)c2ccccc2)cc1 ZINC000253403522 201186646 /nfs/dbraw/zinc/18/66/46/201186646.db2.gz QBGOZYUWQLKUBO-IBGZPJMESA-N 0 0 345.406 2.640 50 30 EFEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000009419135 201363902 /nfs/dbraw/zinc/36/39/02/201363902.db2.gz MWVRCRJLXYPUHO-NVNXTCNLSA-N 0 0 334.324 2.780 50 30 EFEARN COc1cc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc(OC)c1OC ZINC000002106916 201358648 /nfs/dbraw/zinc/35/86/48/201358648.db2.gz VLARYZURBZCEOD-RAXLEYEMSA-N 0 0 339.347 2.931 50 30 biogenic,in-vitro EFEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1ccc(F)cc1 ZINC000253530008 240311578 /nfs/dbraw/zinc/31/15/78/240311578.db2.gz MEJPJOLXJYWCEV-UHFFFAOYSA-N 0 0 333.326 2.819 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C ZINC000257357025 240312844 /nfs/dbraw/zinc/31/28/44/240312844.db2.gz LQEJOAGSAHRUCT-CWQYXLLMSA-N 0 0 344.451 2.873 50 30 EFEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000257356763 240313071 /nfs/dbraw/zinc/31/30/71/240313071.db2.gz KDHBHXVDYRGRDL-PIUNGXHFSA-N 0 0 346.467 2.665 50 30 EFEARN CC(C)c1noc([C@@H]2CCC[N@H+](Cc3ccc(C#CCO)cc3)C2)n1 ZINC000215908091 241153118 /nfs/dbraw/zinc/15/31/18/241153118.db2.gz MLRMYSNJMKAHSX-GOSISDBHSA-N 0 0 339.439 2.916 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC ZINC000000289889 201457418 /nfs/dbraw/zinc/45/74/18/201457418.db2.gz YDBXPCPUOJDGGZ-OAHLLOKOSA-N 0 0 343.379 2.550 50 30 EFEARN COc1cc2c(cc1CN1CCN(c3ncccc3C#N)CC1)CCC2 ZINC000218384161 241318284 /nfs/dbraw/zinc/31/82/84/241318284.db2.gz ZXXZBRFZHAJXAO-UHFFFAOYSA-N 0 0 348.450 2.773 50 30 EFEARN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2ccc(Cl)o2)cc1 ZINC000219111638 241364213 /nfs/dbraw/zinc/36/42/13/241364213.db2.gz KSNZSPZZOXXEFV-ZIAGYGMSSA-N 0 0 346.770 2.771 50 30 EFEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000021525190 212228857 /nfs/dbraw/zinc/22/88/57/212228857.db2.gz RSAPIUJSUAFSQE-MRXNPFEDSA-N 0 0 343.408 2.513 50 30 EFEARN CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccc(Cl)cc1 ZINC000003076376 201555631 /nfs/dbraw/zinc/55/56/31/201555631.db2.gz GTUHBFOHORBFLZ-UHFFFAOYSA-N 0 0 325.773 2.877 50 30 EFEARN COC(=O)CCC/C=C1/SC[C@H](NC(=O)c2ccccc2)/C1=N\O ZINC000004996217 201632617 /nfs/dbraw/zinc/63/26/17/201632617.db2.gz CLTIGQMRSNRISD-CQNHVSMDSA-N 0 0 348.424 2.589 50 30 EFEARN CSc1ccccc1C(=O)O/N=C1\c2ccccc2N(C)C1=O ZINC000005074086 201638320 /nfs/dbraw/zinc/63/83/20/201638320.db2.gz KLRYOKUFGFCHOL-OBGWFSINSA-N 0 0 326.377 2.946 50 30 EFEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(F)ccc32)CC1 ZINC000020738029 212167089 /nfs/dbraw/zinc/16/70/89/212167089.db2.gz AZKJGHZGFIDLOV-KRWDZBQOSA-N 0 0 331.391 2.626 50 30 EFEARN C#CCOc1cc([C@H]2SCC(=O)Nc3n[nH]cc32)ccc1OC ZINC000020730381 212166820 /nfs/dbraw/zinc/16/68/20/212166820.db2.gz QCKGTYOYRMDFLH-OAHLLOKOSA-N 0 0 329.381 2.855 50 30 EFEARN NC(=NC(=O)Cn1c(Cl)ccc1Cl)NC(=O)c1ccccc1 ZINC000071770919 203112048 /nfs/dbraw/zinc/11/20/48/203112048.db2.gz QESGBEUCTVXANJ-UHFFFAOYSA-N 0 0 339.182 2.641 50 30 EFEARN CCCn1nnc2cc(-c3cc(-c4c[nH]cn4)c(C#N)c(N)n3)ccc21 ZINC000071738707 203105443 /nfs/dbraw/zinc/10/54/43/203105443.db2.gz QRGZTMVKJWSJGE-UHFFFAOYSA-N 0 0 344.382 2.747 50 30 EFEARN Cc1ccc(-c2nc(N)c(C#N)c(-c3cn(CCO)nc3C)c2C)o1 ZINC000071748337 203107296 /nfs/dbraw/zinc/10/72/96/203107296.db2.gz GSVOXBXUKRCVCH-UHFFFAOYSA-N 0 0 337.383 2.577 50 30 EFEARN CCCn1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)c(C)n1 ZINC000071755153 203107529 /nfs/dbraw/zinc/10/75/29/203107529.db2.gz RTRIWOPDLRVVAL-UHFFFAOYSA-N 0 0 335.415 2.826 50 30 EFEARN Cc1cc(C)c(C#N)c(N[C@H]2CC(=O)N(C3Cc4ccccc4C3)C2)n1 ZINC000072146059 203170051 /nfs/dbraw/zinc/17/00/51/203170051.db2.gz MFXRURSKPVFRRV-KRWDZBQOSA-N 0 0 346.434 2.750 50 30 EFEARN N#Cc1cccc(NC(=O)N2CCCC[C@@H]2CCN2CCCC2=O)c1 ZINC000072152961 203172827 /nfs/dbraw/zinc/17/28/27/203172827.db2.gz UXBBQGKQZQXSSF-QGZVFWFLSA-N 0 0 340.427 2.957 50 30 EFEARN OCC[C@@H]1CN(CC#Cc2ccccc2)CCN1Cc1ccsc1 ZINC000020255564 212114936 /nfs/dbraw/zinc/11/49/36/212114936.db2.gz XKMBAMOMVSZHRE-HXUWFJFHSA-N 0 0 340.492 2.668 50 30 EFEARN CN1C(=O)C[C@@H](C(=O)Nc2cccc(C#N)c2)[C@H]1c1ccc(F)cc1 ZINC000072242291 203186205 /nfs/dbraw/zinc/18/62/05/203186205.db2.gz AZMRXVGVAXJSGI-SJLPKXTDSA-N 0 0 337.354 2.855 50 30 EFEARN C=CCN1C(=O)C(=Cc2cc(Br)ccc2O)NC1=S ZINC000020160839 212108207 /nfs/dbraw/zinc/10/82/07/212108207.db2.gz HUAPVNUDYRHDFB-JXMROGBWSA-N 0 0 339.214 2.810 50 30 EFEARN Cc1nc(C2CCN(c3nc4c(cc3C#N)CCCC4)CC2)cc(=O)[nH]1 ZINC000077337431 203381940 /nfs/dbraw/zinc/38/19/40/203381940.db2.gz XVDXEBSDGQGZME-UHFFFAOYSA-N 0 0 349.438 2.608 50 30 EFEARN C[C@@H](Oc1cccc(F)c1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912183 204000574 /nfs/dbraw/zinc/00/05/74/204000574.db2.gz MNZCEZOYFDJLDX-VURRPDKYSA-N 0 0 328.351 2.625 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000102930898 204054926 /nfs/dbraw/zinc/05/49/26/204054926.db2.gz MULRQEILRNYRTK-IDTYTIONSA-N 0 0 343.404 2.816 50 30 EFEARN C#CCOCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000049028968 204363833 /nfs/dbraw/zinc/36/38/33/204363833.db2.gz YPQZGHFBOXDBDR-UHFFFAOYSA-N 0 0 347.480 2.616 50 30 EFEARN N#Cc1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000000620995 206246134 /nfs/dbraw/zinc/24/61/34/206246134.db2.gz MHUYGGLBANGXQB-UHFFFAOYSA-N 0 0 333.347 2.573 50 30 EFEARN C=CCSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000013736165 211627126 /nfs/dbraw/zinc/62/71/26/211627126.db2.gz HINGMBCZQDGFGH-STQMWFEESA-N 0 0 342.873 2.601 50 30 EFEARN N#Cc1ccccc1-c1ccc(C(=O)NCCN2CCCC2=O)cc1 ZINC000426399134 247276698 /nfs/dbraw/zinc/27/66/98/247276698.db2.gz ACISFXDWEJGDEC-UHFFFAOYSA-N 0 0 333.391 2.577 50 30 EFEARN C=CCNC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(C)c1)C2=O ZINC000012711217 211437754 /nfs/dbraw/zinc/43/77/54/211437754.db2.gz MEPLYWKTQWYFGR-FQEVSTJZSA-N 0 0 341.455 2.705 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(OCC)cc2)C(C(=O)OC)=C1C ZINC000012411670 211371802 /nfs/dbraw/zinc/37/18/02/211371802.db2.gz FCYBONMLSQAKOG-VBKFSLOCSA-N 0 0 327.380 2.944 50 30 EFEARN C=CCN1C(=O)COc2ccc(NC(=O)c3ccc(F)cc3)cc21 ZINC000012127856 211300053 /nfs/dbraw/zinc/30/00/53/211300053.db2.gz FKVQTCQKMQAMNG-UHFFFAOYSA-N 0 0 326.327 2.989 50 30 EFEARN C=CCNC(=O)[C@@H]1CCCN1c1nc(C)c2cc(OCC)ccc2n1 ZINC000012097782 211291446 /nfs/dbraw/zinc/29/14/46/211291446.db2.gz VYXSKFMQPBGTFG-KRWDZBQOSA-N 0 0 340.427 2.608 50 30 EFEARN CC#CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)OCC)CC1 ZINC000011958466 211276464 /nfs/dbraw/zinc/27/64/64/211276464.db2.gz KHPKRDXCOIXKAN-UHFFFAOYSA-N 0 0 331.387 2.563 50 30 EFEARN C=CC[C@@]1(CO)CCCN(C(=O)c2cnc(CN3CCCC3)s2)C1 ZINC000091665493 218044223 /nfs/dbraw/zinc/04/42/23/218044223.db2.gz KDXNOYWVHBZAGB-GOSISDBHSA-N 0 0 349.500 2.530 50 30 EFEARN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cc3c(cc2OC)OCO3)C1 ZINC000091819244 218070806 /nfs/dbraw/zinc/07/08/06/218070806.db2.gz YYOSWCRECCJVBS-SFHVURJKSA-N 0 0 333.384 2.667 50 30 EFEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 ZINC000005042750 210372700 /nfs/dbraw/zinc/37/27/00/210372700.db2.gz AIQMWIIAKPCWCM-INIZCTEOSA-N 0 0 330.384 2.831 50 30 EFEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 ZINC000005042751 210372784 /nfs/dbraw/zinc/37/27/84/210372784.db2.gz AIQMWIIAKPCWCM-MRXNPFEDSA-N 0 0 330.384 2.831 50 30 EFEARN O=[N+]([O-])c1ccc(N=NC2CCC[C@]23CCC[C@@H]3O)c([N+](=O)[O-])c1 ZINC000004795102 285119578 /nfs/dbraw/zinc/11/95/78/285119578.db2.gz YTDWEZJVHPXQQK-HAYYONBKSA-N 0 0 334.332 2.986 50 30 EFEARN O=C(CCCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055074438 258014991 /nfs/dbraw/zinc/01/49/91/258014991.db2.gz WASMMXFQTRUGCQ-UHFFFAOYSA-N 0 0 336.439 2.881 50 30 EFEARN C=CCn1nnc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1 ZINC000010149011 258018064 /nfs/dbraw/zinc/01/80/64/258018064.db2.gz GGCUZXMAUROEAQ-QMMMGPOBSA-N 0 0 342.186 2.572 50 30 EFEARN CCOc1ccc(NC(=O)NCCCn2nc(C)cc2C)cc1C#N ZINC000299776077 258086517 /nfs/dbraw/zinc/08/65/17/258086517.db2.gz NEVTYTPWESLKNP-UHFFFAOYSA-N 0 0 341.415 2.982 50 30 EFEARN COc1cccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)c1 ZINC000002798342 258050209 /nfs/dbraw/zinc/05/02/09/258050209.db2.gz PLHGDSKCLIELPP-VXLYETTFSA-N 0 0 338.367 2.702 50 30 EFEARN COc1ccc(CC2(CO)CCN(c3ncccc3C#N)CC2)cc1 ZINC000067713367 132812461 /nfs/dbraw/zinc/81/24/61/132812461.db2.gz HBRVSDCMHXRIKJ-UHFFFAOYSA-N 0 0 337.423 2.783 50 30 EFEARN N#Cc1nccnc1N1CCC(n2cc(-c3ccsc3)nn2)CC1 ZINC000019147168 135713782 /nfs/dbraw/zinc/71/37/82/135713782.db2.gz HAUXVSADJVOOSK-UHFFFAOYSA-N 0 0 337.412 2.510 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C ZINC000000289882 285671697 /nfs/dbraw/zinc/67/16/97/285671697.db2.gz XFAWANPJIDXEJF-HNNXBMFYSA-N 0 0 327.380 2.849 50 30 EFEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1Cl ZINC000004095231 292516260 /nfs/dbraw/zinc/51/62/60/292516260.db2.gz OMRDSIMLRCPWPL-ZDUSSCGKSA-N 0 0 344.194 2.924 50 30 EFEARN N#Cc1cnc2ccc(Cl)cc2c1N[C@H]1CC(=O)N2CCCC[C@@H]12 ZINC000328834547 269950177 /nfs/dbraw/zinc/95/01/77/269950177.db2.gz WTUZIOCNVMNPCD-HOTGVXAUSA-N 0 0 340.814 2.747 50 30 EFEARN CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2nccs2)N1 ZINC000004720759 276151219 /nfs/dbraw/zinc/15/12/19/276151219.db2.gz GCHMMPLFBKKYRQ-LCYFTJDESA-N 0 0 327.409 2.616 50 30 EFEARN CC(=O)O/N=C1/CCCc2c1sc1nc3n(c(=O)c21)CCCCC3 ZINC000022203676 277092411 /nfs/dbraw/zinc/09/24/11/277092411.db2.gz XAWQKDDKFVQVNZ-UNOMPAQXSA-N 0 0 345.424 2.788 50 30 EFEARN CC(C)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1 ZINC000020546406 277331660 /nfs/dbraw/zinc/33/16/60/277331660.db2.gz IXJOLBSFDWSBJH-UHFFFAOYSA-N 0 0 340.471 2.870 50 30 EFEARN CC#CC(=O)N1CCC[C@@](Cc2ccc(F)cc2F)(C(=O)OCC)C1 ZINC000012385483 277922906 /nfs/dbraw/zinc/92/29/06/277922906.db2.gz FGHGMVRVCAIUKH-IBGZPJMESA-N 0 0 349.377 2.703 50 30 EFEARN CC#CC(=O)N1CCC[C@](Cc2ccccc2C)(C(=O)OCC)C1 ZINC000012207016 277922932 /nfs/dbraw/zinc/92/29/32/277922932.db2.gz RAUJSPMENBQRMX-HXUWFJFHSA-N 0 0 327.424 2.733 50 30 EFEARN CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000253671792 278239341 /nfs/dbraw/zinc/23/93/41/278239341.db2.gz LCZBQMKVFQNSJR-URNIPBEBSA-N 0 0 346.467 2.809 50 30 EFEARN CC(C)(C)[C@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C=O ZINC000004613927 278554968 /nfs/dbraw/zinc/55/49/68/278554968.db2.gz WLRNEFJQROCZOK-MRVPVSSYSA-N 0 0 338.223 2.772 50 30 EFEARN CCOC(=O)Cn1c(-c2ccccc2)cc(SC)c(C#N)c1=O ZINC000001388921 279567668 /nfs/dbraw/zinc/56/76/68/279567668.db2.gz GYIHEQMZGFTYRU-UHFFFAOYSA-N 0 0 328.393 2.672 50 30 EFEARN CC[C@@H]1c2c(c3ccccc3oc2=O)Oc2nc(C)n(CC#N)c(=O)c21 ZINC000002585237 280608144 /nfs/dbraw/zinc/60/81/44/280608144.db2.gz FBZUBTZYSGVRDA-LLVKDONJSA-N 0 0 349.346 2.829 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2cccc(Cl)c2)C1 ZINC000012348996 280892367 /nfs/dbraw/zinc/89/23/67/280892367.db2.gz JXJHBJDGNKEEEK-CQSZACIVSA-N 0 0 329.791 2.985 50 30 EFEARN CC1(C)Cc2c(C#N)c(N)n(Cc3ccccn3)c(=S)c2CO1 ZINC000009344388 281369285 /nfs/dbraw/zinc/36/92/85/281369285.db2.gz AQABQIZQHGGTQL-UHFFFAOYSA-N 0 0 326.425 2.966 50 30 EFEARN Cc1nc(S(=O)(=O)N2CCC(C)CC2)c(C#N)c(C)c1Cl ZINC000000111526 281985170 /nfs/dbraw/zinc/98/51/70/281985170.db2.gz LQAAJRKQGXDALT-UHFFFAOYSA-N 0 0 327.837 2.644 50 30 EFEARN CN(C)C1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O ZINC000100999385 282046683 /nfs/dbraw/zinc/04/66/83/282046683.db2.gz DZJYEKURWAGAJP-MNDPQUGUSA-N 0 0 340.404 2.506 50 30 EFEARN CN(C)c1ccc([C@@H](C#N)N2C[C@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 ZINC000004395317 289410946 /nfs/dbraw/zinc/41/09/46/289410946.db2.gz NRSULNRVANKMOG-XAUMDUMWSA-N 0 0 348.450 2.598 50 30 biogenic EFEARN N#Cc1cccc(C(=O)N2CCC[C@@]3(C2)OC(=O)c2ccccc23)c1 ZINC000211111176 294958230 /nfs/dbraw/zinc/95/82/30/294958230.db2.gz YGBOOZNBAZPIFT-FQEVSTJZSA-N 0 0 332.359 2.860 50 30 EFEARN COc1cc(O)ccc1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N ZINC000071497800 295005136 /nfs/dbraw/zinc/00/51/36/295005136.db2.gz QTVDDQALMLDXCC-UHFFFAOYSA-N 0 0 335.367 2.626 50 30 EFEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000000050123 295246970 /nfs/dbraw/zinc/24/69/70/295246970.db2.gz AYYDFUBBFZIMMF-AWEZNQCLSA-N 0 0 344.367 2.857 50 30 EFEARN C[C@]12CC[C@@H]3[C@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000254793297 300874289 /nfs/dbraw/zinc/87/42/89/300874289.db2.gz NCYJPPVFCXZXCE-XRWXYCCSSA-N 0 0 346.467 2.667 50 30 EFEARN Cc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000009060931 302683942 /nfs/dbraw/zinc/68/39/42/302683942.db2.gz LXLIRACUCZYJRS-ZMZPIMSZSA-N 0 0 337.427 2.921 50 30 EFEARN N#Cc1cccnc1N1CCC[C@@H](c2nccn2Cc2ccncc2)C1 ZINC000095506806 473216064 /nfs/dbraw/zinc/21/60/64/473216064.db2.gz MRZBHVBBCKOWJT-GOSISDBHSA-N 0 0 344.422 2.977 50 30 EFEARN CCn1ncnc1[C@H](NC(=O)Nc1cc(F)c(C#N)cc1F)C1CC1 ZINC000095521634 473218901 /nfs/dbraw/zinc/21/89/01/473218901.db2.gz FDCMOCIJXUXREL-CQSZACIVSA-N 0 0 346.341 2.721 50 30 EFEARN CCn1cc(CN2CC(=O)N(c3cccc(C)c3)C[C@@H]2C)cc1C#N ZINC000082091928 473285955 /nfs/dbraw/zinc/28/59/55/473285955.db2.gz FCKKAHKVMIVCMW-INIZCTEOSA-N 0 0 336.439 2.925 50 30 EFEARN C=CCn1ncc(CN2CC(=O)N(c3ccccc3C)C[C@H]2C)c1C ZINC000082137841 473296240 /nfs/dbraw/zinc/29/62/40/473296240.db2.gz SQYHUDQVVHZIKP-MRXNPFEDSA-N 0 0 338.455 2.923 50 30 EFEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)C1 ZINC000096346170 473376551 /nfs/dbraw/zinc/37/65/51/473376551.db2.gz WCECYOQUHIHGGL-CHWSQXEVSA-N 0 0 345.424 2.880 50 30 EFEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)C1 ZINC000096346166 473376670 /nfs/dbraw/zinc/37/66/70/473376670.db2.gz WCECYOQUHIHGGL-BETUJISGSA-N 0 0 345.424 2.880 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000000036715 471318767 /nfs/dbraw/zinc/31/87/67/471318767.db2.gz HPGUVJXGSOQLHH-ZDUSSCGKSA-N 0 0 333.409 2.848 50 30 EFEARN CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N ZINC000000049875 471318963 /nfs/dbraw/zinc/31/89/63/471318963.db2.gz LFUSAKNAGIZNBU-UHFFFAOYSA-N 0 0 330.438 2.936 50 30 aggregator EFEARN CCC(=O)N=C(Nc1cccc(OC)c1)Nc1nc(C)cc(C)n1 ZINC000000085259 471320412 /nfs/dbraw/zinc/32/04/12/471320412.db2.gz PBLKYWYSALBZSA-UHFFFAOYSA-N 0 0 327.388 2.919 50 30 EFEARN N#Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1 ZINC000000107193 471324282 /nfs/dbraw/zinc/32/42/82/471324282.db2.gz VDMRAPDNJHEWCU-UHFFFAOYSA-N 0 0 327.334 2.799 50 30 EFEARN CCN1CCN(c2oc(COc3ccccc3Cl)nc2C#N)CC1 ZINC000000108370 471324525 /nfs/dbraw/zinc/32/45/25/471324525.db2.gz NZXDPWUAXHNJTJ-UHFFFAOYSA-N 0 0 346.818 2.921 50 30 EFEARN Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl ZINC000000118992 471325388 /nfs/dbraw/zinc/32/53/88/471325388.db2.gz RLGUKGSBVIXJCK-UHFFFAOYSA-N 0 0 327.837 2.835 50 30 EFEARN COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(OC)c1 ZINC000000136471 471327369 /nfs/dbraw/zinc/32/73/69/471327369.db2.gz TXYBLSRLQGQPOI-HMMYKYKNSA-N 0 0 325.412 2.860 50 30 EFEARN Cc1cc2c(cc1C)N[C@H](CC(=O)Nc1ccccc1C#N)C(=O)N2 ZINC000000141307 471328535 /nfs/dbraw/zinc/32/85/35/471328535.db2.gz UBIBUDOHQJZXAL-QGZVFWFLSA-N 0 0 334.379 2.937 50 30 EFEARN O=C1CCCC2=Nc3ncnn3[C@@H](c3ccccc3OC(F)F)C12 ZINC000000223040 471337823 /nfs/dbraw/zinc/33/78/23/471337823.db2.gz IVCGVCTZDOQZAF-AWEZNQCLSA-N 0 0 332.310 2.902 50 30 EFEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(O)cc1)CCCC2 ZINC000000245777 471340421 /nfs/dbraw/zinc/34/04/21/471340421.db2.gz LNONQXVVUWXYQE-UHFFFAOYSA-N 0 0 339.420 2.782 50 30 EFEARN C=CCn1c(S[C@@H]2CCOC2=O)nc2sc(C)c(C)c2c1=O ZINC000000279915 471342669 /nfs/dbraw/zinc/34/26/69/471342669.db2.gz UMXXHFUFIJPZSA-SNVBAGLBSA-N 0 0 336.438 2.668 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000000333601 471348379 /nfs/dbraw/zinc/34/83/79/471348379.db2.gz SFQVTUOMCALBRI-CQSZACIVSA-N 0 0 331.368 2.770 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000000333598 471348736 /nfs/dbraw/zinc/34/87/36/471348736.db2.gz JHVYXRCJWGBQQE-CQSZACIVSA-N 0 0 342.395 2.572 50 30 EFEARN COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1OC ZINC000000382642 471354025 /nfs/dbraw/zinc/35/40/25/471354025.db2.gz WMOGXDHRNMXQBB-UHFFFAOYSA-N 0 0 332.381 2.571 50 30 EFEARN Cc1nc2c3ccccc3[nH]c2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000500414 471366622 /nfs/dbraw/zinc/36/66/22/471366622.db2.gz KFANLKWZOVHSQX-VXLYETTFSA-N 0 0 347.334 2.977 50 30 EFEARN N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCCC1 ZINC000000522977 471368086 /nfs/dbraw/zinc/36/80/86/471368086.db2.gz YTTGVQINZCUQAD-CQSZACIVSA-N 0 0 335.411 2.506 50 30 EFEARN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccc(F)cc2)c1=O ZINC000000528119 471368880 /nfs/dbraw/zinc/36/88/80/471368880.db2.gz FSUSSBQHMBMQKF-ZVBGSRNCSA-N 0 0 336.326 2.908 50 30 EFEARN O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c3ccccc3nc2CO)c1 ZINC000000531785 471369012 /nfs/dbraw/zinc/36/90/12/471369012.db2.gz QNTFHKLSQSVCHU-CAOOACKPSA-N 0 0 330.731 2.972 50 30 EFEARN C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2ccccc2c1=O ZINC000001070739 471380824 /nfs/dbraw/zinc/38/08/24/471380824.db2.gz AXPQWKVUVVRPBZ-UHFFFAOYSA-N 0 0 345.468 2.933 50 30 EFEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccco2)cc1OC ZINC000001261618 471383786 /nfs/dbraw/zinc/38/37/86/471383786.db2.gz FDKJPDNJKOWFAF-CXUHLZMHSA-N 0 0 330.369 2.726 50 30 EFEARN Cc1ccccc1CS(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C ZINC000001391305 471388192 /nfs/dbraw/zinc/38/81/92/471388192.db2.gz KAJOJVFXTPGOKX-UHFFFAOYSA-N 0 0 343.330 2.593 50 30 EFEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccccc3)S2)cc1 ZINC000001452922 471391753 /nfs/dbraw/zinc/39/17/53/471391753.db2.gz JGQVEVIVUMXFCP-PUMYGXPMSA-N 0 0 339.420 2.859 50 30 EFEARN Cc1nc(S(=O)(=O)NCCc2ccccc2)c(C#N)c(C)c1Cl ZINC000001446059 471392442 /nfs/dbraw/zinc/39/24/42/471392442.db2.gz IUBXQTZMYRIRRR-UHFFFAOYSA-N 0 0 349.843 2.745 50 30 EFEARN N#Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)cc1 ZINC000002124144 471401266 /nfs/dbraw/zinc/40/12/66/471401266.db2.gz ZSCAQIWEIPHNNR-UHFFFAOYSA-N 0 0 335.392 2.870 50 30 EFEARN C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc21 ZINC000002295112 471405293 /nfs/dbraw/zinc/40/52/93/471405293.db2.gz ZJUXXIKUGRUCCR-UHFFFAOYSA-N 0 0 347.378 2.724 50 30 EFEARN CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC ZINC000002341981 471405628 /nfs/dbraw/zinc/40/56/28/471405628.db2.gz HTQKSKYLRZBAIN-INIZCTEOSA-N 0 0 333.384 2.788 50 30 EFEARN CCCCCCC(=O)N(O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000002409238 471406638 /nfs/dbraw/zinc/40/66/38/471406638.db2.gz KEOOBVCBTPKRJN-OAHLLOKOSA-N 0 0 332.400 2.502 50 30 aggregator EFEARN C=CCOC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc21 ZINC000002352160 471407107 /nfs/dbraw/zinc/40/71/07/471407107.db2.gz IUOVZGWAQOJVRL-UHFFFAOYSA-N 0 0 340.383 2.546 50 30 EFEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)s1 ZINC000002475406 471408913 /nfs/dbraw/zinc/40/89/13/471408913.db2.gz MFQLOKPYYXYNAJ-UHFFFAOYSA-N 0 0 336.467 2.999 50 30 EFEARN C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002560086 471411274 /nfs/dbraw/zinc/41/12/74/471411274.db2.gz MMZXPRQMECEMRJ-YFKPBYRVSA-N 0 0 348.161 2.935 50 30 EFEARN O=C1CCCC2=C1[C@H](c1cccc(Br)c1)NC(=S)N2 ZINC000002601619 471412115 /nfs/dbraw/zinc/41/21/15/471412115.db2.gz BXJMXKODSUWFTQ-ZDUSSCGKSA-N 0 0 337.242 2.975 50 30 EFEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1OC ZINC000002790207 471421374 /nfs/dbraw/zinc/42/13/74/471421374.db2.gz LOOSBALCSMJZRM-FRKPEAEDSA-N 0 0 328.344 2.837 50 30 EFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccsc1 ZINC000002820154 471423626 /nfs/dbraw/zinc/42/36/26/471423626.db2.gz MLZXPNCCKXHGIT-INIZCTEOSA-N 0 0 347.436 2.906 50 30 EFEARN CCc1ccc(OCC(=O)N(C)CCC#N)c(Br)c1 ZINC000002862316 471424610 /nfs/dbraw/zinc/42/46/10/471424610.db2.gz LBIVPVFXLMMCRL-UHFFFAOYSA-N 0 0 325.206 2.762 50 30 EFEARN C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1OC ZINC000002910708 471427965 /nfs/dbraw/zinc/42/79/65/471427965.db2.gz BRJZKMUKHYCUCS-NTCAYCPXSA-N 0 0 327.336 2.788 50 30 EFEARN C#CCOc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1 ZINC000002970224 471429349 /nfs/dbraw/zinc/42/93/49/471429349.db2.gz YYDRNYZNAQQJAM-UHFFFAOYSA-N 0 0 334.327 2.881 50 30 EFEARN Cc1ncc(CO)c(/C=N/N=C/c2c(O)ccc3ccccc32)c1O ZINC000003003542 471430020 /nfs/dbraw/zinc/43/00/20/471430020.db2.gz PIKLSOWDNHWDHA-VGENTYGXSA-N 0 0 335.363 2.900 50 30 EFEARN CON=CNc1nc2nccc([C@@H](C)Oc3cccc(C)c3)n2n1 ZINC000003134403 471433094 /nfs/dbraw/zinc/43/30/94/471433094.db2.gz SQQBPGSAEPIFNI-GFCCVEGCSA-N 0 0 326.360 2.574 50 30 EFEARN COc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1 ZINC000003137161 471433654 /nfs/dbraw/zinc/43/36/54/471433654.db2.gz KWJCPGWFDAZIJD-HNNXBMFYSA-N 0 0 339.376 2.677 50 30 EFEARN COc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccccc1 ZINC000003137160 471433670 /nfs/dbraw/zinc/43/36/70/471433670.db2.gz KWJCPGWFDAZIJD-OAHLLOKOSA-N 0 0 339.376 2.677 50 30 EFEARN COc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1 ZINC000004140766 471460355 /nfs/dbraw/zinc/46/03/55/471460355.db2.gz YNWMGNUQWZNHAD-UHFFFAOYSA-N 0 0 325.368 2.823 50 30 EFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(F)cc3)sc2C1 ZINC000004281168 471462155 /nfs/dbraw/zinc/46/21/55/471462155.db2.gz KGVSWDFVAAKJOJ-UHFFFAOYSA-N 0 0 343.383 2.916 50 30 EFEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004488863 471467322 /nfs/dbraw/zinc/46/73/22/471467322.db2.gz USQRMWIJCUZORL-ZDUSSCGKSA-N 0 0 329.396 2.951 50 30 EFEARN N=C(NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000004551453 471467740 /nfs/dbraw/zinc/46/77/40/471467740.db2.gz LKYMHZVIWHUNNQ-UHFFFAOYSA-N 0 0 333.731 2.654 50 30 EFEARN N#Cc1ccccc1NC(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000004583624 471469243 /nfs/dbraw/zinc/46/92/43/471469243.db2.gz JTVSCIAIXCDXJZ-UHFFFAOYSA-N 0 0 327.771 2.509 50 30 EFEARN CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Cl)ccc21 ZINC000004555365 471469703 /nfs/dbraw/zinc/46/97/03/471469703.db2.gz QEWPWCHTXISFRR-FUTAKVPZSA-N 0 0 331.755 2.770 50 30 EFEARN Cc1sc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000004570336 471469713 /nfs/dbraw/zinc/46/97/13/471469713.db2.gz DMZCYPQJFPYHMM-UHFFFAOYSA-N 0 0 348.449 2.957 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 ZINC000004665779 471471164 /nfs/dbraw/zinc/47/11/64/471471164.db2.gz BADMFIGZWYVFLU-KRWDZBQOSA-N 0 0 327.380 2.923 50 30 EFEARN O=[N+]([O-])c1cccc(C=NNc2nc3ccccc3n3cnnc23)c1 ZINC000004794026 471475639 /nfs/dbraw/zinc/47/56/39/471475639.db2.gz VERVUXUHHJLLBD-RQZCQDPDSA-N 0 0 333.311 2.632 50 30 EFEARN Cc1cc(=NN=Cc2ccccc2Cl)nc(N2CCOCC2)[nH]1 ZINC000004860034 471477636 /nfs/dbraw/zinc/47/76/36/471477636.db2.gz SMJJPIQDUURFHK-WOJGMQOQSA-N 0 0 331.807 2.721 50 30 EFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)CC(=O)N2 ZINC000004944390 471479958 /nfs/dbraw/zinc/47/99/58/471479958.db2.gz HBPXFAHAMVHAAC-LBPRGKRZSA-N 0 0 343.408 2.531 50 30 EFEARN CCOC(=O)C1=C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1 ZINC000004947961 471480383 /nfs/dbraw/zinc/48/03/83/471480383.db2.gz RKNJNYYCAGXQGL-BXSDCGNMSA-N 0 0 336.304 2.634 50 30 EFEARN C/C(=N\N=C1/NC(=O)[C@@H](C)S1)c1ccc(Br)cc1 ZINC000005061254 471485864 /nfs/dbraw/zinc/48/58/64/471485864.db2.gz CSPBWNLDCZECRE-BQNBSLLUSA-N 0 0 326.219 2.781 50 30 EFEARN COC(=O)N1CCc2c(C#N)c(NC(=O)c3ccco3)sc2C1 ZINC000005255521 471494802 /nfs/dbraw/zinc/49/48/02/471494802.db2.gz GRDLYOOLSWKCPN-UHFFFAOYSA-N 0 0 331.353 2.590 50 30 EFEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/C(C)=C/c2ccco2)cc1 ZINC000005725152 471518264 /nfs/dbraw/zinc/51/82/64/471518264.db2.gz SLDZSJYFKRILOH-SVSXJNCISA-N 0 0 347.396 2.606 50 30 EFEARN CC(=O)C(=CNc1nc(C)cc(C)n1)S(=O)(=O)c1ccc(C)cc1 ZINC000005752710 471519960 /nfs/dbraw/zinc/51/99/60/471519960.db2.gz YBNKQHIBEASVHJ-YBEGLDIGSA-N 0 0 345.424 2.718 50 30 EFEARN CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000005764644 471520450 /nfs/dbraw/zinc/52/04/50/471520450.db2.gz FYBUJYBCDUWZMF-HNNXBMFYSA-N 0 0 339.420 2.959 50 30 EFEARN C=CCN(CC=C)C(=O)CCSCCC(=O)N(CC=C)CC=C ZINC000005898809 471525708 /nfs/dbraw/zinc/52/57/08/471525708.db2.gz MHNLWCKTVUKEHG-UHFFFAOYSA-N 0 0 336.501 2.901 50 30 EFEARN CNC(=S)N/N=C/c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000006179194 471533988 /nfs/dbraw/zinc/53/39/88/471533988.db2.gz GRJMZABVYDGDNR-KEBDBYFISA-N 0 0 347.415 2.841 50 30 EFEARN CCOC(=O)C=C(NNc1snc(SC)c1C#N)C(F)F ZINC000006401554 471542801 /nfs/dbraw/zinc/54/28/01/471542801.db2.gz OIOAAMNZVAQGMM-VIZOYTHASA-N 0 0 334.373 2.723 50 30 EFEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1 ZINC000006493587 471546624 /nfs/dbraw/zinc/54/66/24/471546624.db2.gz XFQVKRDSAHPEEL-QGZVFWFLSA-N 0 0 336.391 2.961 50 30 EFEARN C=CCOc1c(Cl)cc(CNn2cn[nH]c2=S)cc1OC ZINC000006603455 471553358 /nfs/dbraw/zinc/55/33/58/471553358.db2.gz VIJSSYXFKLLPKR-UHFFFAOYSA-N 0 0 326.809 2.911 50 30 EFEARN CC1(C)Cc2c(C#N)c(NC(=O)NC[C@H]3CCCO3)sc2CO1 ZINC000006662871 471559030 /nfs/dbraw/zinc/55/90/30/471559030.db2.gz SQBGKEGBQBEYLT-SNVBAGLBSA-N 0 0 335.429 2.772 50 30 EFEARN C[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccccc2)ccc1=O ZINC000006767364 471568564 /nfs/dbraw/zinc/56/85/64/471568564.db2.gz PYOTYJYNVNYRQC-CQSZACIVSA-N 0 0 344.374 2.982 50 30 EFEARN CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccccc1Cl ZINC000006796111 471571133 /nfs/dbraw/zinc/57/11/33/471571133.db2.gz FRIGPLRYPJHASO-VHEBQXMUSA-N 0 0 332.747 2.795 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 ZINC000006855958 471574497 /nfs/dbraw/zinc/57/44/97/471574497.db2.gz 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/nfs/dbraw/zinc/73/95/02/471739502.db2.gz MNPGSYLEAIUZPA-UHFFFAOYSA-N 0 0 328.393 2.502 50 30 EFEARN C=CCN1C(=O)C(=CNc2ccccc2C(=O)OC)SC1=S ZINC000011667063 471756207 /nfs/dbraw/zinc/75/62/07/471756207.db2.gz VFJIXUKEDAIYBU-FMIVXFBMSA-N 0 0 334.422 2.773 50 30 EFEARN C#Cc1cccc(C(=O)NC[C@H]2CC(Cc3ccc(F)cc3)=NO2)c1 ZINC000011965765 471762989 /nfs/dbraw/zinc/76/29/89/471762989.db2.gz GNHXBIYKJNSZJT-LJQANCHMSA-N 0 0 336.366 2.924 50 30 EFEARN CC(C)c1nc(OCC(=O)NCc2ccco2)c(C#N)c2c1CCC2 ZINC000012321307 471772617 /nfs/dbraw/zinc/77/26/17/471772617.db2.gz MPQPXTJUAAGORZ-UHFFFAOYSA-N 0 0 339.395 2.854 50 30 EFEARN COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCCC3)cc1OC ZINC000012371215 471773609 /nfs/dbraw/zinc/77/36/09/471773609.db2.gz MRDFHEIWHLIDCZ-UHFFFAOYSA-N 0 0 325.368 2.526 50 30 EFEARN CO/N=C/C(=NNc1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000013118416 471817884 /nfs/dbraw/zinc/81/78/84/471817884.db2.gz WQJPVCRGQGPPGE-YKTCLATHSA-N 0 0 341.367 2.987 50 30 EFEARN Cc1ccc(NC(=O)CSc2nnc(/N=C/N(C)C)s2)cc1 ZINC000013154505 471819188 /nfs/dbraw/zinc/81/91/88/471819188.db2.gz JQNGPAZPUVGMTG-OQLLNIDSSA-N 0 0 335.458 2.799 50 30 EFEARN COC(=O)c1sc(NC(=O)COc2ccc(F)cc2)c(C#N)c1C ZINC000013327761 471826798 /nfs/dbraw/zinc/82/67/98/471826798.db2.gz YPXOJQDBNFHBQH-UHFFFAOYSA-N 0 0 348.355 2.871 50 30 EFEARN Cc1cc(C)cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000013544999 471832628 /nfs/dbraw/zinc/83/26/28/471832628.db2.gz MGWNLERFXZPPGS-UHFFFAOYSA-N 0 0 349.481 2.849 50 30 EFEARN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(N2CCOCC2)s1 ZINC000013624089 471835130 /nfs/dbraw/zinc/83/51/30/471835130.db2.gz AROYQMIADARBNE-QINSGFPZSA-N 0 0 340.404 2.929 50 30 EFEARN CCOC(=O)c1cccc(NC(=O)CSc2ncccc2C#N)c1 ZINC000015019324 471885876 /nfs/dbraw/zinc/88/58/76/471885876.db2.gz LRUQXAFDNVEHQV-UHFFFAOYSA-N 0 0 341.392 2.861 50 30 EFEARN COc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1OC ZINC000015685154 471914546 /nfs/dbraw/zinc/91/45/46/471914546.db2.gz VPMBYGIIPRZGRV-HKWRFOASSA-N 0 0 325.412 2.860 50 30 EFEARN C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccncc1 ZINC000015934498 471921909 /nfs/dbraw/zinc/92/19/09/471921909.db2.gz KBRUOTAHMOAKKJ-RGEXLXHISA-N 0 0 331.441 2.983 50 30 EFEARN CN(C)C(=O)c1ccc(/N=C/Nc2ccc(C(=O)N(C)C)cc2)cc1 ZINC000016163072 471927594 /nfs/dbraw/zinc/92/75/94/471927594.db2.gz ZCDLBEVZVMKWFH-UHFFFAOYSA-N 0 0 338.411 2.862 50 30 EFEARN O=C1/C(=N\c2ccccc2F)c2ccccc2N1CN1CCOCC1 ZINC000016524170 471940611 /nfs/dbraw/zinc/94/06/11/471940611.db2.gz RIOZXNVQHIHDFO-UZYVYHOESA-N 0 0 339.370 2.583 50 30 EFEARN Cc1[nH]c2ccccc2c1/C=N\NS(=O)(=O)c1ccc(F)cc1 ZINC000017068008 471954085 /nfs/dbraw/zinc/95/40/85/471954085.db2.gz SNKLFIRQEXAGPK-ZDLGFXPLSA-N 0 0 331.372 2.928 50 30 EFEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2O)cc1 ZINC000017072382 471956434 /nfs/dbraw/zinc/95/64/34/471956434.db2.gz AEGMUUZUZFSSQO-MBNTZHJCSA-N 0 0 348.424 2.924 50 30 EFEARN C=CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000017791262 471964458 /nfs/dbraw/zinc/96/44/58/471964458.db2.gz QXEHZMYJMUNYFJ-UHFFFAOYSA-N 0 0 330.409 2.712 50 30 EFEARN O=C1N=C(NN=Cc2ccccc2O)S[C@@H]1Cc1ccc(F)cc1 ZINC000017918931 471966112 /nfs/dbraw/zinc/96/61/12/471966112.db2.gz ATNXCVZVXCCIGX-GDXCHIGESA-N 0 0 343.383 2.696 50 30 EFEARN CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1 ZINC000018094229 471969782 /nfs/dbraw/zinc/96/97/82/471969782.db2.gz QIYNSDXSWSTRSI-VHEBQXMUSA-N 0 0 332.747 2.795 50 30 EFEARN O=C1N=C(NN=Cc2ccccc2O)S[C@H]1Cc1ccc(F)cc1 ZINC000018125419 471970559 /nfs/dbraw/zinc/97/05/59/471970559.db2.gz ATNXCVZVXCCIGX-RPJLVFAOSA-N 0 0 343.383 2.696 50 30 EFEARN COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CC(C)C)N(C)CC3)OCO2 ZINC000033318749 471982982 /nfs/dbraw/zinc/98/29/82/471982982.db2.gz WDWVQTOTLXZGON-QRWLVFNGSA-N 0 0 345.439 2.753 50 30 biogenic EFEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCCC2)cc1 ZINC000019940139 471985988 /nfs/dbraw/zinc/98/59/88/471985988.db2.gz UYDUJEFLSRUZLI-VHEBQXMUSA-N 0 0 349.500 2.664 50 30 EFEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccccc1F ZINC000019933113 471986116 /nfs/dbraw/zinc/98/61/16/471986116.db2.gz OKPRNXCJDOSTNO-UHFFFAOYSA-N 0 0 337.339 2.564 50 30 EFEARN COc1c2c(cc3c1[C@@H](C#CC1(O)CCCCC1)N(C)CC3)OCO2 ZINC000020412179 471988864 /nfs/dbraw/zinc/98/88/64/471988864.db2.gz QKNPQYQRDNBGRV-OAHLLOKOSA-N 0 0 343.423 2.652 50 30 biogenic EFEARN CCCCc1nc(N2CCN(C(C)=O)CC2)c(C#N)c2c1CCCC2 ZINC000020591478 471991634 /nfs/dbraw/zinc/99/16/34/471991634.db2.gz ZUNMURQCJJYQIE-UHFFFAOYSA-N 0 0 340.471 2.843 50 30 EFEARN C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3C(C)(C)C)C1=O ZINC000020730310 471992065 /nfs/dbraw/zinc/99/20/65/471992065.db2.gz UTWVJZNNMHNXNR-HXUWFJFHSA-N 0 0 348.406 2.896 50 30 EFEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c(C)[nH]c3ccccc32)CC1 ZINC000020724961 471992622 /nfs/dbraw/zinc/99/26/22/471992622.db2.gz BXMZLWBNRMJNRJ-SFHVURJKSA-N 0 0 327.428 2.796 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(C)nc1C ZINC000020606630 471992795 /nfs/dbraw/zinc/99/27/95/471992795.db2.gz UPNXXRJVUOCIHS-MRXNPFEDSA-N 0 0 343.427 2.506 50 30 EFEARN N#Cc1ccc2c(c1)C(c1ccc(CN3CCOCC3)cn1)C(=O)N2 ZINC000038698888 472020806 /nfs/dbraw/zinc/02/08/06/472020806.db2.gz BLTVBQXJFVRPFK-UHFFFAOYSA-N 0 0 334.379 2.639 50 30 in-man EFEARN CCCCn1c2ccccc2n(Cc2cccc(C#N)c2)c(=O)c1=O ZINC000040545138 472037374 /nfs/dbraw/zinc/03/73/74/472037374.db2.gz SHDYLONONBWOET-UHFFFAOYSA-N 0 0 333.391 2.883 50 30 EFEARN CCCc1nc(C)c(Cn2ccc3nc(O)c(C#N)cc3c2=O)s1 ZINC000067674673 472069443 /nfs/dbraw/zinc/06/94/43/472069443.db2.gz YUZFOUILYBXPDA-UHFFFAOYSA-N 0 0 340.408 2.740 50 30 EFEARN N#Cc1ccc(N2CCC(CO)(Cc3cccc(F)c3)CC2)nc1 ZINC000067675940 472070109 /nfs/dbraw/zinc/07/01/09/472070109.db2.gz OYHTWLADZUSWBS-UHFFFAOYSA-N 0 0 325.387 2.914 50 30 EFEARN N#Cc1c(N)nc(-c2ccc(O)cc2)cc1-c1cc(C#CCO)cs1 ZINC000067713625 472078433 /nfs/dbraw/zinc/07/84/33/472078433.db2.gz KZKWIJBBELUEIA-UHFFFAOYSA-N 0 0 347.399 2.980 50 30 EFEARN CCOc1ccc(CCCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)cc1 ZINC000067739726 472082234 /nfs/dbraw/zinc/08/22/34/472082234.db2.gz AQQYBJGGKOTDKN-UHFFFAOYSA-N 0 0 349.390 2.593 50 30 EFEARN Cc1ccc(N2CC[C@@H](CNC(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1 ZINC000067773540 472087651 /nfs/dbraw/zinc/08/76/51/472087651.db2.gz AWXLVKJYMJJGJZ-HNNXBMFYSA-N 0 0 342.439 2.589 50 30 EFEARN N#Cc1cccc(N2CCC[C@@](CO)(Cc3ccccc3F)C2)n1 ZINC000067773352 472087926 /nfs/dbraw/zinc/08/79/26/472087926.db2.gz AKLCLANCQCLUGI-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN Cc1nn(CCO)c(C)c1-c1cc(-c2ccc(C)cc2)nc(N)c1C#N ZINC000067880396 472103588 /nfs/dbraw/zinc/10/35/88/472103588.db2.gz DTQKJOOTIPFNMW-UHFFFAOYSA-N 0 0 347.422 2.984 50 30 EFEARN Cc1ccc(CN2CCN(C(=O)c3ccccc3C#N)[C@H](C)C2=O)cc1 ZINC000055042381 472133230 /nfs/dbraw/zinc/13/32/30/472133230.db2.gz RLXUVCJIQJEAML-MRXNPFEDSA-N 0 0 347.418 2.740 50 30 EFEARN CCOC(=O)[C@]1(C)[C@H](C)CCC[C@]1(O)C#CCO[C@@H]1CCCCO1 ZINC000043762343 472260234 /nfs/dbraw/zinc/26/02/34/472260234.db2.gz CVILZSNPLPWYFS-FPAYPSAMSA-N 0 0 338.444 2.654 50 30 EFEARN Cc1cc(C)c(C#N)c(N2CCCN(C(=O)c3ccsc3)CC2)n1 ZINC000077307927 472498941 /nfs/dbraw/zinc/49/89/41/472498941.db2.gz ABQCUHQPSMWHHJ-UHFFFAOYSA-N 0 0 340.452 2.984 50 30 EFEARN Cc1ccc(S(=O)(=O)OCCN(C)C(=O)OC(C)(C)C)cc1 ZINC000097756575 472506849 /nfs/dbraw/zinc/50/68/49/472506849.db2.gz LHPTXGAYGSHWTC-UHFFFAOYSA-N 0 0 329.418 2.567 50 30 EFEARN CC(NCCc1nc2ccccc2[nH]1)=C1C(=O)CC(C)(C)CC1=O ZINC000100168070 472526007 /nfs/dbraw/zinc/52/60/07/472526007.db2.gz IIDBKSJNFDCJIX-UHFFFAOYSA-N 0 0 325.412 2.927 50 30 EFEARN CC1=C/C(=N/C2=C(Cl)C(=O)c3c(O)cccc3C2=O)C=CC1=O ZINC000100252716 472526516 /nfs/dbraw/zinc/52/65/16/472526516.db2.gz ZZIJZLKPURAUIU-DJKKODMXSA-N 0 0 327.723 2.748 50 30 EFEARN Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100421579 472527049 /nfs/dbraw/zinc/52/70/49/472527049.db2.gz VHDDYRQZBLLDOK-JTQLQIEISA-N 0 0 332.787 2.730 50 30 EFEARN CCC(NCc1ccccc1)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100739493 472528561 /nfs/dbraw/zinc/52/85/61/472528561.db2.gz YWRXBOALWGWFEC-ZQHZRZASSA-N 0 0 343.423 2.798 50 30 EFEARN C=CCN(C(=O)NCCCC)[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000101211449 472531560 /nfs/dbraw/zinc/53/15/60/472531560.db2.gz MRMPPMNIZYXSPJ-INIZCTEOSA-N 0 0 343.427 2.625 50 30 EFEARN N#Cc1ccc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1 ZINC000101621348 472545779 /nfs/dbraw/zinc/54/57/79/472545779.db2.gz NXMXHHHIGHKFBV-HNNXBMFYSA-N 0 0 329.311 2.922 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)Cn1ccc2ccccc21 ZINC000090610324 472641861 /nfs/dbraw/zinc/64/18/61/472641861.db2.gz CDJWABQUXXIBNO-UHFFFAOYSA-N 0 0 348.402 2.849 50 30 EFEARN COc1ccccc1OCC#CCNC(=O)c1cccc(N(C)C)c1 ZINC000090610399 472642464 /nfs/dbraw/zinc/64/24/64/472642464.db2.gz RHVQJMYPIJKGQY-UHFFFAOYSA-N 0 0 338.407 2.573 50 30 EFEARN CCOc1ccc(-c2cc3c(=O)n(CC#N)ccn3n2)cc1Cl ZINC000072329608 472661425 /nfs/dbraw/zinc/66/14/25/472661425.db2.gz BUKVMYUCGRTDGH-UHFFFAOYSA-N 0 0 328.759 2.739 50 30 EFEARN COc1ccc(C(=O)c2cn(OC)c3cc(C#N)c(C#N)cc23)cc1 ZINC000078547690 472732102 /nfs/dbraw/zinc/73/21/02/472732102.db2.gz FPRPANCCXJNJON-UHFFFAOYSA-N 0 0 331.331 2.683 50 30 EFEARN Cc1cc(C)c(C#N)c(N2CC[C@@]3(C2)CCCN(C(C)C)C3=O)n1 ZINC000091433723 472766214 /nfs/dbraw/zinc/76/62/14/472766214.db2.gz YZZJXASHURPZIE-LJQANCHMSA-N 0 0 326.444 2.797 50 30 EFEARN C=CCNc1ccccc1C(=O)N1CCC(Nc2ncccn2)CC1 ZINC000065395874 472932974 /nfs/dbraw/zinc/93/29/74/472932974.db2.gz IDZJCSUNJDEKFY-UHFFFAOYSA-N 0 0 337.427 2.791 50 30 EFEARN CN1C(=O)[C@@H](c2ccccc2)CC12CCN(c1cc(C#N)ccn1)CC2 ZINC000095357659 473191089 /nfs/dbraw/zinc/19/10/89/473191089.db2.gz DMAZWUJRBRBBLH-GOSISDBHSA-N 0 0 346.434 2.938 50 30 EFEARN Cc1[nH]c(CN2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1C#N ZINC000095374274 473193106 /nfs/dbraw/zinc/19/31/06/473193106.db2.gz FLGYZDZJLXORIW-KBXCAEBGSA-N 0 0 341.484 2.748 50 30 EFEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cccn1C)C2=O ZINC000217990023 474143199 /nfs/dbraw/zinc/14/31/99/474143199.db2.gz AGAIAVNFHMTUER-SXGWCWSVSA-N 0 0 327.336 2.583 50 30 biogenic EFEARN N#Cc1cccc(C(=O)Nc2cnc3cc(C(F)(F)F)nn3c2)c1 ZINC000225572265 474226449 /nfs/dbraw/zinc/22/64/49/474226449.db2.gz JZWOEEDULWFOMB-UHFFFAOYSA-N 0 0 331.257 2.872 50 30 EFEARN Cc1oc(NC(=O)[C@H](C)N2CCC[C@@H](c3cc[nH]n3)C2)c(C#N)c1C ZINC000229220525 474250507 /nfs/dbraw/zinc/25/05/07/474250507.db2.gz RAGPDDWRNSKHKR-GXTWGEPZSA-N 0 0 341.415 2.698 50 30 EFEARN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@@H](O)CO ZINC000230509014 474260708 /nfs/dbraw/zinc/26/07/08/474260708.db2.gz SVSBMWDRQDUELL-BEUFEYIVSA-N 0 0 338.488 2.849 50 30 EFEARN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@H](O)CO ZINC000230508902 474261107 /nfs/dbraw/zinc/26/11/07/474261107.db2.gz SVSBMWDRQDUELL-TUKTXDRWSA-N 0 0 338.488 2.849 50 30 EFEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccc(O)c(O)c2)cc1 ZINC000244734977 474565930 /nfs/dbraw/zinc/56/59/30/474565930.db2.gz NQUFBRIRAYWMLK-UHFFFAOYSA-N 0 0 326.381 2.836 50 30 EFEARN CC(=O)ON=C1/C(=C/c2ccccc2OC(C)=O)N2CCC1CC2 ZINC000245380707 474574927 /nfs/dbraw/zinc/57/49/27/474574927.db2.gz IIZBVAFXCYXRCZ-DSGQZADNSA-N 0 0 328.368 2.598 50 30 EFEARN Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)n1C ZINC000278347710 474617316 /nfs/dbraw/zinc/61/73/16/474617316.db2.gz GFKBDBXYBCZULV-UHFFFAOYSA-N 0 0 342.830 2.821 50 30 EFEARN C=CC[C@H]1N(C(=O)NC[C@H]2CCCS(=O)(=O)C2)CCCC1(C)C ZINC000332889154 475774184 /nfs/dbraw/zinc/77/41/84/475774184.db2.gz SPYWGMAXBBVCEV-HUUCEWRRSA-N 0 0 342.505 2.588 50 30 EFEARN C=C(C)COc1ccc(NC(=O)N[C@H](C(=O)N(C)C)C(C)C)cc1 ZINC000299774372 476154238 /nfs/dbraw/zinc/15/42/38/476154238.db2.gz HJZSYBFUISHVRE-INIZCTEOSA-N 0 0 333.432 2.876 50 30 EFEARN C[C@H]1CCC(=O)N1c1cccc(NC(=O)N2CCC(C#N)CC2)c1 ZINC000299779570 476154350 /nfs/dbraw/zinc/15/43/50/476154350.db2.gz OVWHVZLPSOXOMG-ZDUSSCGKSA-N 0 0 326.400 2.969 50 30 EFEARN Cn1ncc(C2CC2)c1/C=C/C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000585135837 479295145 /nfs/dbraw/zinc/29/51/45/479295145.db2.gz FEWLUMOWQCOZTI-CMDGGOBGSA-N 0 0 349.390 2.847 50 30 EFEARN Cc1nc(N2CCN(CCc3ccncc3)CC2)c(Cl)cc1C#N ZINC000585132731 479295303 /nfs/dbraw/zinc/29/53/03/479295303.db2.gz PXKSMJAJOCBZMV-UHFFFAOYSA-N 0 0 341.846 2.675 50 30 EFEARN C=CCN(Cc1nc(C)oc1C)S(=O)(=O)c1ccc(OC)cc1 ZINC000585137321 479296298 /nfs/dbraw/zinc/29/62/98/479296298.db2.gz SGAXRKRQNDRAII-UHFFFAOYSA-N 0 0 336.413 2.677 50 30 EFEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(-c2ccco2)o1 ZINC000575610151 479452472 /nfs/dbraw/zinc/45/24/72/479452472.db2.gz KZCDYAJYRTZIMZ-UHFFFAOYSA-N 0 0 335.319 2.666 50 30 EFEARN N#Cc1ccc(S(=O)(=O)NCc2ccc(-c3ccoc3)o2)cc1 ZINC000575610416 479452661 /nfs/dbraw/zinc/45/26/61/479452661.db2.gz MIBXPRUDSIZISD-UHFFFAOYSA-N 0 0 328.349 2.890 50 30 EFEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccc(F)c(F)c3)C2)c1 ZINC000575611610 479454407 /nfs/dbraw/zinc/45/44/07/479454407.db2.gz DQWNXSUPTZHAMQ-AWEZNQCLSA-N 0 0 343.333 2.915 50 30 EFEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1ccc([N+](=O)[O-])o1 ZINC000100910109 518341305 /nfs/dbraw/zinc/34/13/05/518341305.db2.gz AXIWYFSXZZIWOB-MSUUIHNZSA-N 0 0 341.348 2.887 50 30 EFEARN C=C(C)CNC(=O)c1cc(COc2ccc(C(C)=O)cc2OC)on1 ZINC000012703657 518607280 /nfs/dbraw/zinc/60/72/80/518607280.db2.gz PEJQVBYETSAHRJ-UHFFFAOYSA-N 0 0 344.367 2.771 50 30 EFEARN C=C(C)COc1ccc(C(=O)N2CCC[C@@H](CCC(N)=O)C2)cc1 ZINC000055152999 518614024 /nfs/dbraw/zinc/61/40/24/518614024.db2.gz YYDYXUVYQBTFND-HNNXBMFYSA-N 0 0 330.428 2.759 50 30 EFEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C#N)nc1 ZINC000055198533 518799741 /nfs/dbraw/zinc/79/97/41/518799741.db2.gz AARXHRAXFDSEFT-UHFFFAOYSA-N 0 0 345.362 2.832 50 30 EFEARN C=CCn1cc(CN2CCO[C@@H](Cc3cccc(OC)c3)C2)c(C)n1 ZINC000020450329 519281689 /nfs/dbraw/zinc/28/16/89/519281689.db2.gz IGJGSAZJJMDHGY-FQEVSTJZSA-N 0 0 341.455 2.830 50 30 EFEARN CCOC(=O)Cn1c(C)c(C=Nn2cn[nH]c2=S)c2ccccc21 ZINC000004739874 520916864 /nfs/dbraw/zinc/91/68/64/520916864.db2.gz FXVBPXAZPSXGDZ-QGMBQPNBSA-N 0 0 343.412 2.649 50 30 EFEARN CCc1nnc(N=NCc2ccc(-c3cccc(Cl)c3)o2)n1N ZINC000005092386 522756416 /nfs/dbraw/zinc/75/64/16/522756416.db2.gz HYVNPLPGORWKLQ-GIJQJNRQSA-N 0 0 330.779 2.914 50 30 EFEARN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000257345453 534788813 /nfs/dbraw/zinc/78/88/13/534788813.db2.gz LCZBQMKVFQNSJR-SVMVYQPLSA-N 0 0 346.467 2.809 50 30 EFEARN COc1ccc(NC(=O)COc2ccc(/C=N/O)cc2OC)cc1 ZINC000012483666 524502833 /nfs/dbraw/zinc/50/28/33/524502833.db2.gz MFAVAKPAEKHETJ-VCHYOVAHSA-N 0 0 330.340 2.529 50 30 EFEARN COc1ccc(O[C@@H](C)C(=O)ONC(=N)c2ccc(Cl)cc2)cc1 ZINC000005059635 524981685 /nfs/dbraw/zinc/98/16/85/524981685.db2.gz LFCNVPOBWIIXMJ-NSHDSACASA-N 0 0 348.786 2.980 50 30 EFEARN Cc1ccc(S(=O)(=O)OCCNC(=O)OCc2ccccc2)cc1 ZINC000038793168 525620763 /nfs/dbraw/zinc/62/07/63/525620763.db2.gz NJNKTPXABYMFJM-UHFFFAOYSA-N 0 0 349.408 2.627 50 30 EFEARN COc1cccc(OC/C(=N\O)c2ccc(OCC#N)cc2O)c1 ZINC000020761596 526226194 /nfs/dbraw/zinc/22/61/94/526226194.db2.gz WLQSMDINSRJEIX-KNTRCKAVSA-N 0 0 328.324 2.560 50 30 biogenic EFEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OCCc2ccccc2)cc1 ZINC000004422727 526323562 /nfs/dbraw/zinc/32/35/62/526323562.db2.gz CYCTXPAEDPRMDC-DEDYPNTBSA-N 0 0 349.394 2.541 50 30 EFEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1cccnc1 ZINC000004192023 526809039 /nfs/dbraw/zinc/80/90/39/526809039.db2.gz YFEWZWVKEUSSMO-UHFFFAOYSA-N 0 0 340.166 2.631 50 30 EFEARN N=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005044381 526809392 /nfs/dbraw/zinc/80/93/92/526809392.db2.gz VKGUZIWRTIFUST-UHFFFAOYSA-N 0 0 333.731 2.654 50 30 EFEARN O=[N+]([O-])c1cccc(C=NNc2nc3ccccc3n3cnnc23)c1 ZINC000252680069 527385365 /nfs/dbraw/zinc/38/53/65/527385365.db2.gz VERVUXUHHJLLBD-UHFFFAOYSA-N 0 0 333.311 2.632 50 30 EFEARN Cc1nc(N2C[C@H](c3nnc(C4CC4)[nH]3)[C@@H](C3CC3)C2)ccc1C#N ZINC000685940750 550197075 /nfs/dbraw/zinc/19/70/75/550197075.db2.gz HNZVLOYWIZJICA-CVEARBPZSA-N 0 0 334.427 2.887 50 30 EFEARN C=C(C(C)=O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000169833393 564076401 /nfs/dbraw/zinc/07/64/01/564076401.db2.gz OZYKCNSKSITAPC-UHFFFAOYSA-N 0 0 328.487 2.841 50 30 EFEARN C=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCCCOC(C)=O ZINC000014616232 574413575 /nfs/dbraw/zinc/41/35/75/574413575.db2.gz VVURZXYIXNNJCG-OGEJUEGTSA-N 0 0 332.440 2.751 50 30 endogenous,in-man EFEARN Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(=O)OC(C)(C)C)C2)cc1 ZINC000382677319 1250753940 /nfs/dbraw/zinc/75/39/40/1250753940.db2.gz XRAKRCWHGGQELJ-BETUJISGSA-N 0 0 326.414 2.821 50 30 EFEARN CCOC(=O)C1(CCOC)CCN(CC#Cc2ccccc2)CC1 ZINC000011720766 1263400890 /nfs/dbraw/zinc/40/08/90/1263400890.db2.gz OHEQSFDFMOKJNM-UHFFFAOYSA-N 0 0 329.440 2.720 50 30 EFEARN OCC#Cc1csc(CN2CCN(Cc3ccc(F)cc3)CC2)c1 ZINC000828644638 1267856811 /nfs/dbraw/zinc/85/68/11/1267856811.db2.gz PQSBEBXREXWRPX-UHFFFAOYSA-N 0 0 344.455 2.549 50 30 EFEARN O=C(c1ccccn1)[C@H]1CCC[N@@H+](Cc2cc(C#CCO)cs2)C1 ZINC000952986882 1284988710 /nfs/dbraw/zinc/98/87/10/1284988710.db2.gz GSOFRTOUWJYKEB-INIZCTEOSA-N 0 0 340.448 2.582 50 30 EFEARN CN(CCC[C@H]1CCCO1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000952986918 1284988812 /nfs/dbraw/zinc/98/88/12/1284988812.db2.gz BROKHHVWJGPLIX-SFHVURJKSA-N 0 0 329.440 2.840 50 30 EFEARN N#Cc1ccnc(O[C@H]2CCN(C(=O)/C=C/c3cccs3)C2)c1 ZINC000253475410 1296029073 /nfs/dbraw/zinc/02/90/73/1296029073.db2.gz SNLDCTLSIPMJNI-XGACYXMMSA-N 0 0 325.393 2.708 50 30 EFEARN Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000169904700 718915357 /nfs/dbraw/zinc/91/53/57/718915357.db2.gz NYZMFQDOEYZPDE-LICLKQGHSA-N 0 0 347.396 2.832 50 30 EFEARN N#Cc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 ZINC000051319640 214089265 /nfs/dbraw/zinc/08/92/65/214089265.db2.gz JJXCJQRVYBOGBE-UHFFFAOYSA-N 0 0 348.337 2.560 50 30 EFEARN CCCCCCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000053306920 214176026 /nfs/dbraw/zinc/17/60/26/214176026.db2.gz INAQBDZKCDZYHA-UHFFFAOYSA-N 0 0 335.452 2.606 50 30 EFEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000004707486 210254353 /nfs/dbraw/zinc/25/43/53/210254353.db2.gz UJEUWDIFWMBAQY-SJCJKPOMSA-N 0 0 333.351 2.682 50 30 EFEARN Brc1cccc(CN=Nc2nnnn2-c2ccccc2)c1 ZINC000004697720 210251632 /nfs/dbraw/zinc/25/16/32/210251632.db2.gz INIHVVCPLOEQPL-MHWRWJLKSA-N 0 0 343.188 2.871 50 30 EFEARN C=CCOc1c(Cl)cc(CN[C@H]2C=CS(=O)(=O)C2)cc1Cl ZINC000055119527 214275607 /nfs/dbraw/zinc/27/56/07/214275607.db2.gz LDLYKKPWDJPMEC-NSHDSACASA-N 0 0 348.251 2.959 50 30 EFEARN C=CCNc1ccccc1C(=O)N(CCO)Cc1ccccc1OC ZINC000055166195 214281658 /nfs/dbraw/zinc/28/16/58/214281658.db2.gz OZHMTPBGKGLEOM-UHFFFAOYSA-N 0 0 340.423 2.928 50 30 EFEARN C=CCN1CCC[C@@H]1C(=O)Nc1sc2c(c1C(=O)NC)CCCC2 ZINC000055254840 214296210 /nfs/dbraw/zinc/29/62/10/214296210.db2.gz FDRCFYAYQJXQRS-CYBMUJFWSA-N 0 0 347.484 2.575 50 30 EFEARN O=S1(=O)N=C(N/N=C/c2cccc3ccccc23)c2ccccc21 ZINC000004690998 210249032 /nfs/dbraw/zinc/24/90/32/210249032.db2.gz XGQZNTLXOMDFBA-XDHOZWIPSA-N 0 0 335.388 2.912 50 30 EFEARN C=CCN1C[C@H](C(=O)Nc2ccc(NC(=O)CC)c(Cl)c2)CC1=O ZINC000055414355 214322543 /nfs/dbraw/zinc/32/25/43/214322543.db2.gz LRUCIQIWTXPODV-LLVKDONJSA-N 0 0 349.818 2.662 50 30 EFEARN Nc1nc2ccccc2n1/N=C/c1cc(Br)ccc1O ZINC000004663985 210241959 /nfs/dbraw/zinc/24/19/59/210241959.db2.gz GJQADLIAEDFGBP-CAOOACKPSA-N 0 0 331.173 2.969 50 30 EFEARN Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCCCC3)o2)cc1 ZINC000098086543 219081069 /nfs/dbraw/zinc/08/10/69/219081069.db2.gz MVQJZGIPJOUZGK-UHFFFAOYSA-N 0 0 331.397 2.696 50 30 EFEARN COCc1cc(C)nc(N=NCc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000098087089 219081881 /nfs/dbraw/zinc/08/18/81/219081881.db2.gz AHBPWXZVDFLHFM-NVMNQCDNSA-N 0 0 325.328 2.762 50 30 EFEARN Cc1nc(C)c(C(=O)Cc2nc3ccc([N+](=O)[O-])cc3oc2=O)s1 ZINC000100147122 219092148 /nfs/dbraw/zinc/09/21/48/219092148.db2.gz SCCXTAWGPIARGU-WDZFZDKYSA-N 0 0 345.336 2.766 50 30 EFEARN COc1ccc(C(=O)/C=C2/Nc3cc(O)ccc3C2=O)cc1OC ZINC000100224167 219094614 /nfs/dbraw/zinc/09/46/14/219094614.db2.gz RXJVXNVMGRPXJE-NTEUORMPSA-N 0 0 325.320 2.784 50 30 EFEARN C/C(=N\NC(N)=S)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000004503157 210205993 /nfs/dbraw/zinc/20/59/93/210205993.db2.gz HURYHTHNBDKPEU-KEBDBYFISA-N 0 0 330.388 2.635 50 30 EFEARN COc1ccc(N2CCN(C/C(=N\O)c3ccccc3)CC2)cc1 ZINC000100346536 219096992 /nfs/dbraw/zinc/09/69/92/219096992.db2.gz KDVQSRCLTZEPEN-FMQUCBEESA-N 0 0 325.412 2.696 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)SC1=S ZINC000004498930 210205333 /nfs/dbraw/zinc/20/53/33/210205333.db2.gz HBEFZCPNYHWRAX-NTCAYCPXSA-N 0 0 346.477 2.910 50 30 EFEARN Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000100421576 219099150 /nfs/dbraw/zinc/09/91/50/219099150.db2.gz VHDDYRQZBLLDOK-SNVBAGLBSA-N 0 0 332.787 2.730 50 30 EFEARN c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000004477996 210198149 /nfs/dbraw/zinc/19/81/49/210198149.db2.gz UDRHHQNRNWQTPU-XMHGGMMESA-N 0 0 337.431 2.518 50 30 EFEARN Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000004464207 210195672 /nfs/dbraw/zinc/19/56/72/210195672.db2.gz SGXSBAAMNOMVAN-ZVCOJXFSSA-N 0 0 339.420 2.865 50 30 EFEARN CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]1 ZINC000004385296 210184683 /nfs/dbraw/zinc/18/46/83/210184683.db2.gz OTUQRHWBJHVNTE-UHFFFAOYSA-N 0 0 347.469 2.910 50 30 EFEARN Cc1nn2c(ncc(C#N)c2N)c1-c1ccc(Br)cc1 ZINC000013633831 282308268 /nfs/dbraw/zinc/30/82/68/282308268.db2.gz LWDVKZPKYFSLFK-UHFFFAOYSA-N 0 0 328.173 2.921 50 30 EFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)Cc3ccccc3)sc2C1 ZINC000004275229 210158459 /nfs/dbraw/zinc/15/84/59/210158459.db2.gz PTUAOTVLLMVTQF-UHFFFAOYSA-N 0 0 339.420 2.706 50 30 EFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccs3)sc2C1 ZINC000004275184 210158309 /nfs/dbraw/zinc/15/83/09/210158309.db2.gz AIJICYUPYJDDBL-UHFFFAOYSA-N 0 0 331.422 2.838 50 30 EFEARN Cc1ccsc1[C@@H]1CCN(C(=O)c2ccccc2C#N)C[C@H]1O ZINC000065395968 214887966 /nfs/dbraw/zinc/88/79/66/214887966.db2.gz XTTGCGZIEHWJLE-HZPDHXFCSA-N 0 0 326.421 2.919 50 30 EFEARN CN(C)c1ccc(CN=Nc2ccc3nnc(C(F)(F)F)n3n2)cc1 ZINC000004180990 210140113 /nfs/dbraw/zinc/14/01/13/210140113.db2.gz FTQQUTWCNYZNLU-DJKKODMXSA-N 0 0 349.320 2.655 50 30 EFEARN COc1cccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)c1 ZINC000004119688 210124544 /nfs/dbraw/zinc/12/45/44/210124544.db2.gz YIGKSIGLAZMKCU-BUUCAEBMSA-N 0 0 342.317 2.743 50 30 EFEARN CCO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1 ZINC000004106783 210120506 /nfs/dbraw/zinc/12/05/06/210120506.db2.gz VETQGMUCQNFNMK-LICLKQGHSA-N 0 0 333.344 2.665 50 30 EFEARN C[C@@H](Oc1ccc(F)cc1F)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000004084216 210116637 /nfs/dbraw/zinc/11/66/37/210116637.db2.gz PABLIOQQYIEQCK-KTMXNEEYSA-N 0 0 346.341 2.764 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(CC)CC)cc1 ZINC000003902557 210089357 /nfs/dbraw/zinc/08/93/57/210089357.db2.gz ARULSSXTTCOQHG-KRWDZBQOSA-N 0 0 343.427 2.890 50 30 EFEARN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000003882527 210083853 /nfs/dbraw/zinc/08/38/53/210083853.db2.gz XMJAJFVLHDIEHF-CRBRZBHVSA-N 0 0 332.440 2.768 50 30 biogenic,in-vitro EFEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1ccccc1O ZINC000102726232 219225330 /nfs/dbraw/zinc/22/53/30/219225330.db2.gz JKUAQXHETGIOFS-RICWVNQTSA-N 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/nfs/dbraw/zinc/91/66/94/209916694.db2.gz BSWFJWKOXGHYPP-AWQFTUOYSA-N 0 0 336.342 2.912 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)nn1C ZINC000020606674 290922088 /nfs/dbraw/zinc/92/20/88/290922088.db2.gz OMVKRBVZEQGMQR-QGZVFWFLSA-N 0 0 343.427 2.506 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC ZINC000019314922 290922754 /nfs/dbraw/zinc/92/27/54/290922754.db2.gz YSGYVCFASCFXQP-QGZVFWFLSA-N 0 0 327.380 2.836 50 30 EFEARN O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCS ZINC000040396545 213298038 /nfs/dbraw/zinc/29/80/38/213298038.db2.gz ODNHTZQERYEMCM-UHFFFAOYSA-N 0 0 340.383 2.780 50 30 EFEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245312565 283062979 /nfs/dbraw/zinc/06/29/79/283062979.db2.gz VXVQJUHZEAPXAM-HCXYKTFWSA-N 0 0 341.370 2.726 50 30 EFEARN N#Cc1cnn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1N ZINC000061719624 283245073 /nfs/dbraw/zinc/24/50/73/283245073.db2.gz CGUXIYVWCBWKBG-UHFFFAOYSA-N 0 0 339.362 2.845 50 30 EFEARN CN1c2ccccc2C(=O)C(=C2SCCCS2)S1(=O)=O ZINC000000170542 283264473 /nfs/dbraw/zinc/26/44/73/283264473.db2.gz KRYLYFHWMVBMOH-UHFFFAOYSA-N 0 0 327.452 2.688 50 30 EFEARN N#Cc1cccc(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c1 ZINC000070636352 215701429 /nfs/dbraw/zinc/70/14/29/215701429.db2.gz VALVUMASUPRLFQ-MRXNPFEDSA-N 0 0 334.297 2.738 50 30 EFEARN COc1cccc(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CC2)CC3)c1 ZINC000071738792 215801070 /nfs/dbraw/zinc/80/10/70/215801070.db2.gz CYVVQFQSTVVSPJ-UHFFFAOYSA-N 0 0 348.406 2.506 50 30 EFEARN C=CCOc1ccc(C(=O)N2CCn3cncc3C2)cc1OCC ZINC000072144916 216030713 /nfs/dbraw/zinc/03/07/13/216030713.db2.gz UWFDXNLNWPIVQY-UHFFFAOYSA-N 0 0 327.384 2.503 50 30 EFEARN CN(Cc1ccccc1)c1cnn(Cc2ccccc2C#N)c(=O)c1 ZINC000072147586 216035834 /nfs/dbraw/zinc/03/58/34/216035834.db2.gz GXDYFPZWHNVSJE-UHFFFAOYSA-N 0 0 330.391 2.800 50 30 EFEARN CCn1cc(CN2CCN(Cc3cccc(F)c3)CC2)cc1C#N ZINC000072156047 216045597 /nfs/dbraw/zinc/04/55/97/216045597.db2.gz JQJVBBHTVPTZBH-UHFFFAOYSA-N 0 0 326.419 2.837 50 30 EFEARN N#Cc1ccc(N[C@@H]2CC(=O)N(CCc3cccc(Cl)c3)C2)nc1 ZINC000072167119 216057996 /nfs/dbraw/zinc/05/79/96/216057996.db2.gz VVQIXXQNGPZPBA-MRXNPFEDSA-N 0 0 340.814 2.862 50 30 EFEARN CCOC(=O)C1CCN(C(C)=C2C(=O)c3ccccc3C2=O)CC1 ZINC000000193813 209477447 /nfs/dbraw/zinc/47/74/47/209477447.db2.gz LJBVQFICKAVNOV-UHFFFAOYSA-N 0 0 327.380 2.615 50 30 EFEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OC(C)C ZINC000000134788 209441721 /nfs/dbraw/zinc/44/17/21/209441721.db2.gz IFHRCKARRHWMEX-UBKPWBPPSA-N 0 0 339.193 2.719 50 30 EFEARN NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000000061348 209394622 /nfs/dbraw/zinc/39/46/22/209394622.db2.gz VMZOLDHBHAOFQB-CXUHLZMHSA-N 0 0 339.214 2.847 50 30 EFEARN CN(/N=C/c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000000049425 209391040 /nfs/dbraw/zinc/39/10/40/209391040.db2.gz ZQKAJTXYMXLPJR-LICLKQGHSA-N 0 0 333.800 2.755 50 30 EFEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1CCC[C@@H](O)C1 ZINC000072427582 216218657 /nfs/dbraw/zinc/21/86/57/216218657.db2.gz GIFVKFWHSUXPMU-MRVPVSSYSA-N 0 0 338.161 2.530 50 30 EFEARN CNC(=O)c1cccc(-n2ccnc2-c2ccc(C#CCCO)cc2)c1 ZINC000072431747 216225960 /nfs/dbraw/zinc/22/59/60/216225960.db2.gz WECNBMIFQJPQFQ-UHFFFAOYSA-N 0 0 345.402 2.633 50 30 EFEARN CCc1nc(C#N)c(NC[C@H](c2cccs2)N2CCOCC2)o1 ZINC000027794078 212578635 /nfs/dbraw/zinc/57/86/35/212578635.db2.gz ZKJWMCBFIKAOPF-CYBMUJFWSA-N 0 0 332.429 2.656 50 30 EFEARN C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1 ZINC000025724256 212495638 /nfs/dbraw/zinc/49/56/38/212495638.db2.gz PNQDGVYRLQBNOL-GPRZKFDUSA-N 0 0 336.472 2.863 50 30 EFEARN COC(=O)[C@@H](c1ccccc1Cl)N1CC[C@@H]2SC(=O)C=C2C1 ZINC000022065579 291291981 /nfs/dbraw/zinc/29/19/81/291291981.db2.gz JBSAZVIMJUOBNB-DZGCQCFKSA-N 0 0 337.828 2.828 50 30 in-vitro EFEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@H]1OCC(=O)[C@@]12O ZINC000252496460 240306078 /nfs/dbraw/zinc/30/60/78/240306078.db2.gz PIVUIBWKOVQVES-WLSXKUEDSA-N 0 0 344.451 2.827 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C ZINC000257356913 240312163 /nfs/dbraw/zinc/31/21/63/240312163.db2.gz LCDAMWASKLSANR-JMCQKSGCSA-N 0 0 346.467 2.665 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000257359168 240313515 /nfs/dbraw/zinc/31/35/15/240313515.db2.gz YVMJVRXYBPUPKF-TVWVXWENSA-N 0 0 328.452 2.853 50 30 EFEARN N#Cc1ccc(C(=O)NCc2csc(Cc3ccccc3)n2)cn1 ZINC000218022219 241292671 /nfs/dbraw/zinc/29/26/71/241292671.db2.gz WVZGXZXLSYDOAW-UHFFFAOYSA-N 0 0 334.404 2.931 50 30 EFEARN N#Cc1cccc(C(=O)NCCc2cnc(-c3ccccc3)nc2)c1 ZINC000225590950 241941727 /nfs/dbraw/zinc/94/17/27/241941727.db2.gz WSRBRUGPKRXVBF-UHFFFAOYSA-N 0 0 328.375 2.988 50 30 EFEARN N#Cc1c[nH]c(C(=O)N[C@H](c2cnc3ccccc3c2)[C@H]2C[C@@H](O)C2)c1 ZINC000240825138 242977584 /nfs/dbraw/zinc/97/75/84/242977584.db2.gz QNFPLDAXDPBAHW-GMBSWORKSA-N 0 0 346.390 2.677 50 30 EFEARN COc1ccc([C@@H]2Nc3nonc3N=C3CCCC(=O)C32)c(OC)c1 ZINC000020733939 212166392 /nfs/dbraw/zinc/16/63/92/212166392.db2.gz YCYGNPNJTKDLGH-HNNXBMFYSA-N 0 0 342.355 2.673 50 30 EFEARN CCCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020573438 212149120 /nfs/dbraw/zinc/14/91/20/212149120.db2.gz LBROKQGJGYXDIF-UHFFFAOYSA-N 0 0 328.460 2.529 50 30 EFEARN N#Cc1ccc(C(=O)NC[C@](O)(c2ccsc2)c2ccco2)cc1 ZINC000253473885 243999427 /nfs/dbraw/zinc/99/94/27/243999427.db2.gz ZLLNWHBTIMGWRX-SFHVURJKSA-N 0 0 338.388 2.879 50 30 EFEARN COCc1nc([C@H]2C[C@H](Nc3cc(C)c(C#N)c(C)n3)C2)cc(=O)[nH]1 ZINC000253535555 244008768 /nfs/dbraw/zinc/00/87/68/244008768.db2.gz CUGIVZGOVQQKFU-JOCQHMNTSA-N 0 0 339.399 2.570 50 30 EFEARN N#Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c(F)c1 ZINC000020313995 212117925 /nfs/dbraw/zinc/11/79/25/212117925.db2.gz KRJGBKILPYJKSR-UHFFFAOYSA-N 0 0 339.370 2.782 50 30 EFEARN N#Cc1c(Cl)nc(NCCO)c2c1CCN(Cc1ccccc1)C2 ZINC000020100313 212100307 /nfs/dbraw/zinc/10/03/07/212100307.db2.gz OGQMDEIIKJIRSA-UHFFFAOYSA-N 0 0 342.830 2.569 50 30 EFEARN C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1 ZINC000019891215 212079640 /nfs/dbraw/zinc/07/96/40/212079640.db2.gz MQIHSZBFQWJUOG-NBVRZTHBSA-N 0 0 336.391 2.768 50 30 EFEARN N#Cc1c(NC(=O)CCN2CCOCC2)sc2c1CCCCC2 ZINC000019902701 212081990 /nfs/dbraw/zinc/08/19/90/212081990.db2.gz TWAUSWMOJUDXAG-UHFFFAOYSA-N 0 0 333.457 2.549 50 30 EFEARN C=CCn1c2c(c(=O)[nH]c1=S)CN(CCc1ccccc1)CN2 ZINC000019874763 212078488 /nfs/dbraw/zinc/07/84/88/212078488.db2.gz DOBBKMKPGIQFTD-UHFFFAOYSA-N 0 0 328.441 2.520 50 30 EFEARN C=CCOc1ccccc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O ZINC000019799827 212070132 /nfs/dbraw/zinc/07/01/32/212070132.db2.gz CWAYJAFDSQXMSM-UHFFFAOYSA-N 0 0 340.383 2.906 50 30 EFEARN N#CCc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 ZINC000019800238 212070218 /nfs/dbraw/zinc/07/02/18/212070218.db2.gz SRYCDRFUMGTAIV-UHFFFAOYSA-N 0 0 335.407 2.837 50 30 EFEARN C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@@H](C)O1 ZINC000019791881 212067399 /nfs/dbraw/zinc/06/73/99/212067399.db2.gz OWACVIQXMJMVLT-VXGBXAGGSA-N 0 0 333.457 2.546 50 30 EFEARN COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 ZINC000019771365 212063010 /nfs/dbraw/zinc/06/30/10/212063010.db2.gz WNMSSHCEANHRFO-RCCKNPSSSA-N 0 0 337.423 2.625 50 30 EFEARN COc1ccc(OC)c(/C=N/N2CCN(Cc3ccccc3)CC2)c1 ZINC000019771321 212062820 /nfs/dbraw/zinc/06/28/20/212062820.db2.gz DZLGTZHPWWBYFB-RCCKNPSSSA-N 0 0 339.439 2.856 50 30 EFEARN C(=N/N=C(/c1ccccc1)C12CN3CN(CN(C3)C1)C2)\[C@@H]1CC=CCC1 ZINC000019326457 212017009 /nfs/dbraw/zinc/01/70/09/212017009.db2.gz GZYLUHJANOCZAJ-LDZZFEKASA-N 0 0 349.482 2.624 50 30 EFEARN Cc1nc(NC2=NCN(CCc3ccccc3)CN2)nc2ccccc12 ZINC000019324126 212015262 /nfs/dbraw/zinc/01/52/62/212015262.db2.gz LJKNHSHLLQNVSV-UHFFFAOYSA-N 0 0 346.438 2.578 50 30 EFEARN Cn1c(=O)cc(Oc2ccccc2/N=C\c2ccccc2)n(C)c1=O ZINC000017299611 211963774 /nfs/dbraw/zinc/96/37/74/211963774.db2.gz GWXJMCSDHOIOOL-MOSHPQCFSA-N 0 0 335.363 2.627 50 30 EFEARN Cc1ccc(N2CCCC2=O)cc1NC(=O)N1CCC[C@H](C#N)C1 ZINC000426399370 247275947 /nfs/dbraw/zinc/27/59/47/247275947.db2.gz HWACHUXFFQDUMI-CQSZACIVSA-N 0 0 326.400 2.889 50 30 EFEARN COc1ccc(CNC(=O)CSc2nc(C)cc(C)c2C#N)cc1 ZINC000012568221 211413439 /nfs/dbraw/zinc/41/34/39/211413439.db2.gz MIYHVJNZSNFTMJ-UHFFFAOYSA-N 0 0 341.436 2.987 50 30 EFEARN O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc2c(c1)OCO2 ZINC000012428890 211378103 /nfs/dbraw/zinc/37/81/03/211378103.db2.gz CUSVTLLDOCQKAB-MLPAPPSSSA-N 0 0 338.275 2.668 50 30 biogenic,in-vitro EFEARN COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCCCC3)cc1OC ZINC000012371216 211357916 /nfs/dbraw/zinc/35/79/16/211357916.db2.gz XXNNCWNLZSLSPA-UHFFFAOYSA-N 0 0 339.395 2.917 50 30 EFEARN C=CCS(=O)(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21 ZINC000011878218 211262127 /nfs/dbraw/zinc/26/21/27/211262127.db2.gz PBEIJAUHQZXYFG-MRXNPFEDSA-N 0 0 329.425 2.626 50 30 EFEARN C=CCOc1ccc(Cl)cc1-c1cn(Cc2noc(C)n2)nn1 ZINC000091677688 218045474 /nfs/dbraw/zinc/04/54/74/218045474.db2.gz HLHGJBSFRSCRSJ-UHFFFAOYSA-N 0 0 331.763 2.903 50 30 EFEARN C=CCc1cc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)ccc1OC ZINC000091808438 218069395 /nfs/dbraw/zinc/06/93/95/218069395.db2.gz NTKFGUIFWXUQMQ-GOSISDBHSA-N 0 0 345.439 2.570 50 30 EFEARN C=CCN1CC2(CCC1=O)CCN(c1cccc([C@@H](C)O)n1)CC2 ZINC000091746339 218057908 /nfs/dbraw/zinc/05/79/08/218057908.db2.gz TWKRMOBFXIWYDN-OAHLLOKOSA-N 0 0 329.444 2.530 50 30 EFEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)O1 ZINC000011662945 211230430 /nfs/dbraw/zinc/23/04/30/211230430.db2.gz SORMMXKJOJEWBV-OAHLLOKOSA-N 0 0 346.402 2.881 50 30 EFEARN Cc1sc(NC(=O)CS(=O)(=O)Cc2ccccc2)c(C#N)c1C ZINC000010619714 211182031 /nfs/dbraw/zinc/18/20/31/211182031.db2.gz JUJRJHSWQLKQTN-UHFFFAOYSA-N 0 0 348.449 2.790 50 30 EFEARN Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1NS(C)(=O)=O ZINC000010314250 211162870 /nfs/dbraw/zinc/16/28/70/211162870.db2.gz DXJVIVUJSLUCRK-UHFFFAOYSA-N 0 0 343.408 2.685 50 30 EFEARN C=CCn1nnc(NC(=O)c2cc(Br)ccc2Cl)n1 ZINC000010010730 211140226 /nfs/dbraw/zinc/14/02/26/211140226.db2.gz JNSFMNSSDOKACP-UHFFFAOYSA-N 0 0 342.584 2.527 50 30 EFEARN O=c1[nH]c2ccccc2cc1/C=N/NC(=S)NC1CCCCC1 ZINC000009683897 211113604 /nfs/dbraw/zinc/11/36/04/211113604.db2.gz MUCWXXIKHOBUJR-WOJGMQOQSA-N 0 0 328.441 2.659 50 30 EFEARN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@H](c3cccc(O)c3)C12 ZINC000009484268 211090407 /nfs/dbraw/zinc/09/04/07/211090407.db2.gz SDWXIVZXZNLMEG-KPZWWZAWSA-N 0 0 348.362 2.992 50 30 EFEARN CC(=O)Nc1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]c1=O ZINC000009424703 211082944 /nfs/dbraw/zinc/08/29/44/211082944.db2.gz IZDHFIWYZOXMFX-UHFFFAOYSA-N 0 0 329.319 2.704 50 30 EFEARN O=C1/C(=N\c2ccc(F)cc2)c2ccccc2N1CN1CCOCC1 ZINC000016524140 284779591 /nfs/dbraw/zinc/77/95/91/284779591.db2.gz DHTIODRATFQCNH-UZYVYHOESA-N 0 0 339.370 2.583 50 30 EFEARN N#Cc1c(SCCC(N)=O)nc2c(c1C(F)(F)F)CCCC2 ZINC000008991136 211028435 /nfs/dbraw/zinc/02/84/35/211028435.db2.gz SQBQJTBAALJDBA-UHFFFAOYSA-N 0 0 329.347 2.818 50 30 EFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1F ZINC000006786406 210711684 /nfs/dbraw/zinc/71/16/84/210711684.db2.gz LOZDEKYEGSFUHD-HNNXBMFYSA-N 0 0 345.326 2.643 50 30 EFEARN C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)SC1=S ZINC000006262003 210608663 /nfs/dbraw/zinc/60/86/63/210608663.db2.gz PCDHQHAURFJQAG-ZRDIBKRKSA-N 0 0 336.438 2.503 50 30 EFEARN O=C1Nc2ccccc2/C1=C1/S/C(=N/c2cccc(O)c2)NC1=O ZINC000012377982 284928300 /nfs/dbraw/zinc/92/83/00/284928300.db2.gz QBPWXUQYOYYVHP-YPKPFQOOSA-N 0 0 337.360 2.606 50 30 EFEARN CC(C)N1C[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)CC1=O ZINC000005633206 210507225 /nfs/dbraw/zinc/50/72/25/210507225.db2.gz ZFTYIOKUXRFTGD-NSHDSACASA-N 0 0 331.441 2.694 50 30 EFEARN COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C#N)CC2=O)cc1 ZINC000005060875 210379750 /nfs/dbraw/zinc/37/97/50/210379750.db2.gz JQCOXEMGLWLODK-AWEZNQCLSA-N 0 0 335.363 2.558 50 30 EFEARN N#Cc1cnc(SCC(=O)Nc2cccc3c2CCCC3)nc1N ZINC000004999208 210356220 /nfs/dbraw/zinc/35/62/20/210356220.db2.gz KEQVYPIPXLZBKG-UHFFFAOYSA-N 0 0 339.424 2.540 50 30 EFEARN COc1cccc(C(=O)ONC(=N)c2ccc(Cl)cc2)c1OC ZINC000005013746 210362307 /nfs/dbraw/zinc/36/23/07/210362307.db2.gz HZTOUERDKMWUPP-UHFFFAOYSA-N 0 0 334.759 2.835 50 30 EFEARN C=CCNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O ZINC000005015973 210361884 /nfs/dbraw/zinc/36/18/84/210361884.db2.gz JGSJHTCFDJUQMA-NSHDSACASA-N 0 0 330.331 2.811 50 30 EFEARN COc1ccc2ccccc2c1/C=N\n1c(C)cc(C)c(C(N)=O)c1=O ZINC000004964684 210342692 /nfs/dbraw/zinc/34/26/92/210342692.db2.gz LAJIGPIOIBEMOE-JJFYIABZSA-N 0 0 349.390 2.608 50 30 EFEARN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)CC(=O)N2 ZINC000004944428 210336522 /nfs/dbraw/zinc/33/65/22/210336522.db2.gz FOJXTHUXWNAMIV-LLVKDONJSA-N 0 0 329.356 2.521 50 30 EFEARN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)CC(=O)N2 ZINC000004944429 210336680 /nfs/dbraw/zinc/33/66/80/210336680.db2.gz FOJXTHUXWNAMIV-NSHDSACASA-N 0 0 329.356 2.521 50 30 EFEARN CC(N=Nc1ccc2nncn2n1)c1ccc(Br)cc1 ZINC000004905429 210319509 /nfs/dbraw/zinc/31/95/09/210319509.db2.gz VFKKKTFMLUCFQM-SXGWCWSVSA-N 0 0 331.177 2.723 50 30 EFEARN CC(N=Nc1ccc2nncn2n1)c1ccc(Br)s1 ZINC000004898999 210315649 /nfs/dbraw/zinc/31/56/49/210315649.db2.gz OHBZAXRVYLJHKX-VGOFMYFVSA-N 0 0 337.206 2.784 50 30 EFEARN C=CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000004855716 210302197 /nfs/dbraw/zinc/30/21/97/210302197.db2.gz IAUYVKOOWWGGFK-UHFFFAOYSA-N 0 0 331.397 2.795 50 30 EFEARN COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N ZINC000004865885 210304919 /nfs/dbraw/zinc/30/49/19/210304919.db2.gz FFGVJQXFIFAYSK-UHFFFAOYSA-N 0 0 343.408 2.845 50 30 EFEARN C=CCN(CCSc1ccccc1)C(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000065459737 258012159 /nfs/dbraw/zinc/01/21/59/258012159.db2.gz NTNSOYXXKWLUHF-OAHLLOKOSA-N 0 0 347.484 2.584 50 30 EFEARN CCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCc2ccc(C#N)cc2)C1(C)C ZINC000299793453 258098493 /nfs/dbraw/zinc/09/84/93/258098493.db2.gz HWIOZMXMOSDUMJ-UZLBHIALSA-N 0 0 341.455 2.753 50 30 EFEARN O=C(CC1S/C(=N/c2ccccc2)NC1=O)NCc1ccccc1 ZINC000013464361 258056052 /nfs/dbraw/zinc/05/60/52/258056052.db2.gz ALIMTTXCENDFRB-HNNXBMFYSA-N 0 0 339.420 2.612 50 30 EFEARN CCCCc1c(C)nc(NN=Cc2ccc(OC)c(OC)c2)[nH]c1=O ZINC000013548625 258056144 /nfs/dbraw/zinc/05/61/44/258056144.db2.gz ILJSRSHBYVJSLF-YBFXNURJSA-N 0 0 344.415 2.884 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)s1 ZINC000000296662 285671961 /nfs/dbraw/zinc/67/19/61/285671961.db2.gz NRHBHYGVLUFVEL-AWEZNQCLSA-N 0 0 333.409 2.911 50 30 EFEARN O=C1c2ccccc2C2=Nc3nnnn3[C@H](c3ccc(Cl)cc3)C12 ZINC000012349040 275031427 /nfs/dbraw/zinc/03/14/27/275031427.db2.gz PDKWYQPQKDUEAA-OAHLLOKOSA-N 0 0 335.754 2.949 50 30 EFEARN CC(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(F)c(Cl)c3)c2C1 ZINC000072172885 275471709 /nfs/dbraw/zinc/47/17/09/275471709.db2.gz ZQRDQANTSYJMOR-UHFFFAOYSA-N 0 0 344.777 2.900 50 30 EFEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)CC(C)C)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000004028394 276178134 /nfs/dbraw/zinc/17/81/34/276178134.db2.gz SWPNYWJFYRZWCQ-WLKGZBLQSA-N 0 0 346.423 2.987 50 30 biogenic EFEARN CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000019418256 276402964 /nfs/dbraw/zinc/40/29/64/276402964.db2.gz YIDCGOFVYGKAEP-UHFFFAOYSA-N 0 0 333.457 2.753 50 30 EFEARN CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCCC3)c2C1 ZINC000018106752 277186991 /nfs/dbraw/zinc/18/69/91/277186991.db2.gz TZLXOMVFTVJHJM-UHFFFAOYSA-N 0 0 339.487 2.922 50 30 EFEARN C=CCON1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000017969616 277877332 /nfs/dbraw/zinc/87/73/32/277877332.db2.gz RBLWRYYMFWBHIM-YHFFBGSDSA-N 0 0 331.371 2.996 50 30 EFEARN CC(=O)N1CCc2ccccc2[C@H]1CNC1=CC(=O)CC(C)(C)C1 ZINC000000105784 278060654 /nfs/dbraw/zinc/06/06/54/278060654.db2.gz GJFYKZFZXRMMLN-LJQANCHMSA-N 0 0 326.440 2.995 50 30 EFEARN CCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100157923 278162825 /nfs/dbraw/zinc/16/28/25/278162825.db2.gz SIYJZWRSNPISCE-KGAUPUERSA-N 0 0 344.411 2.702 50 30 EFEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000257356761 278225800 /nfs/dbraw/zinc/22/58/00/278225800.db2.gz KDHBHXVDYRGRDL-JRYMICSMSA-N 0 0 346.467 2.665 50 30 EFEARN CC1(C)Cc2c(sc3[nH]c(NN=Cc4ccco4)nc(=O)c23)CO1 ZINC000008913826 278394899 /nfs/dbraw/zinc/39/48/99/278394899.db2.gz LQDYHCAMMZDCGI-REZTVBANSA-N 0 0 344.396 2.875 50 30 EFEARN Cc1c(C#N)c(NC(=O)C#Cc2ccccc2)sc1C(=O)N(C)C ZINC000006727094 280200988 /nfs/dbraw/zinc/20/09/88/280200988.db2.gz XPSCTKTURMMRPJ-UHFFFAOYSA-N 0 0 337.404 2.620 50 30 EFEARN O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 ZINC000009287817 280248150 /nfs/dbraw/zinc/24/81/50/280248150.db2.gz GFXFPROGWMTONJ-HUUCEWRRSA-N 0 0 328.387 2.557 50 30 EFEARN O=c1[nH]ncc(NN=Cc2ccccc2Cl)c1Br ZINC000004342141 280388860 /nfs/dbraw/zinc/38/88/60/280388860.db2.gz PCLAGWMDJSABMS-LHHJGKSTSA-N 0 0 327.569 2.632 50 30 EFEARN CC[C@H]1c2c(c3ccccc3oc2=O)Oc2nc(C)n(CC#N)c(=O)c21 ZINC000005715554 288378075 /nfs/dbraw/zinc/37/80/75/288378075.db2.gz FBZUBTZYSGVRDA-NSHDSACASA-N 0 0 349.346 2.829 50 30 EFEARN NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000002728488 295143767 /nfs/dbraw/zinc/14/37/67/295143767.db2.gz BFMCSGDJLHKAHO-MEUCICPISA-N 0 0 339.420 2.694 50 30 EFEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000002255587 295217824 /nfs/dbraw/zinc/21/78/24/295217824.db2.gz AYYDFUBBFZIMMF-CQSZACIVSA-N 0 0 344.367 2.857 50 30 EFEARN COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012347376 295252939 /nfs/dbraw/zinc/25/29/39/295252939.db2.gz AQZLMWUGKJMWOO-CQSZACIVSA-N 0 0 341.367 2.697 50 30 EFEARN Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O ZINC000004384801 295366267 /nfs/dbraw/zinc/36/62/67/295366267.db2.gz VHTXHRSNMNSQEH-ZDUSSCGKSA-N 0 0 342.358 2.517 50 30 EFEARN Cc1nc2n(n1)[C@H](c1ccncc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000007496454 302684508 /nfs/dbraw/zinc/68/45/08/302684508.db2.gz VWGDRESWAQKHQB-FZKQIMNGSA-N 0 0 347.378 2.990 50 30 EFEARN N#C[C@]12C(=N)O[C@@]3(CCCC[C@H]31)O[C@H](c1ccccn1)C2(C#N)C#N ZINC000004623857 303173568 /nfs/dbraw/zinc/17/35/68/303173568.db2.gz OTQRLNCCPUJYEO-MJSCVDMRSA-N 0 0 333.351 2.590 50 30 EFEARN COC(=O)c1ccc(CN=Nc2nn3cnnc3c3ccccc32)cc1 ZINC000001250628 440840954 /nfs/dbraw/zinc/84/09/54/440840954.db2.gz XKLLOLPGLRNPPQ-VXLYETTFSA-N 0 0 346.350 2.510 50 30 EFEARN CC(C)Cc1nnc(NC(=O)[C@@H](C)N2Cc3ccccc3C2=O)[nH]1 ZINC000095475247 473211411 /nfs/dbraw/zinc/21/14/11/473211411.db2.gz IPWYSGILDDQJSY-LLVKDONJSA-N 0 0 327.388 2.636 50 30 EFEARN N#Cc1cccnc1N1CCC(c2nccn2Cc2cccnc2)CC1 ZINC000095512024 473217031 /nfs/dbraw/zinc/21/70/31/473217031.db2.gz ZGVKNLBFKHASIM-UHFFFAOYSA-N 0 0 344.422 2.977 50 30 EFEARN CC/N=C1\SC(CC(=O)N[C@@H](C)c2ccccc2)C(=O)N1CC ZINC000095549187 473223780 /nfs/dbraw/zinc/22/37/80/473223780.db2.gz AMSMDYHRNCZFJL-CAJFYDCNSA-N 0 0 333.457 2.594 50 30 EFEARN CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O ZINC000096023743 473257754 /nfs/dbraw/zinc/25/77/54/473257754.db2.gz RYYRZMIBKOKIRO-UIAACRFSSA-N 0 0 330.424 2.795 50 30 biogenic,in-vitro EFEARN N#Cc1ccc(N2CCN(Cc3ccc4[nH]ccc4c3)CC2=O)cc1 ZINC000082106574 473289154 /nfs/dbraw/zinc/28/91/54/473289154.db2.gz QTZWUDBGTQZYSL-UHFFFAOYSA-N 0 0 330.391 2.888 50 30 EFEARN CCOC(=O)c1sc(N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000000075919 471319465 /nfs/dbraw/zinc/31/94/65/471319465.db2.gz HNDKMUGHXUMZMG-UHFFFAOYSA-N 0 0 340.360 2.906 50 30 EFEARN CCN1CCN(c2oc(COc3cccc(C)c3)nc2C#N)CC1 ZINC000000108350 471324176 /nfs/dbraw/zinc/32/41/76/471324176.db2.gz JJFOUAWHRXNMII-UHFFFAOYSA-N 0 0 326.400 2.576 50 30 EFEARN Cc1nc(S(=O)(=O)NCc2ccccc2)c(C#N)c(C)c1Cl ZINC000000210937 471335976 /nfs/dbraw/zinc/33/59/76/471335976.db2.gz FJQHNDWADHYSSI-UHFFFAOYSA-N 0 0 335.816 2.702 50 30 EFEARN CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c(O)c1 ZINC000000257148 471341333 /nfs/dbraw/zinc/34/13/33/471341333.db2.gz ORSAHFJXOVNPLN-UDWIEESQSA-N 0 0 337.379 2.869 50 30 EFEARN OCc1nc2ccccc2n1/N=C/c1cc(Br)ccc1O ZINC000000274873 471342330 /nfs/dbraw/zinc/34/23/30/471342330.db2.gz HZMADSCMJFKQED-CAOOACKPSA-N 0 0 346.184 2.879 50 30 EFEARN O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000289025 471343853 /nfs/dbraw/zinc/34/38/53/471343853.db2.gz RBCXRZVKYGNPSL-OQLLNIDSSA-N 0 0 339.760 2.561 50 30 EFEARN CC(=O)N1C(=O)/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000000290262 471343926 /nfs/dbraw/zinc/34/39/26/471343926.db2.gz WNLAKPQEYJMQAE-GDNBJRDFSA-N 0 0 336.303 2.754 50 30 EFEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000000302030 471344539 /nfs/dbraw/zinc/34/45/39/471344539.db2.gz NPVXMVYAWQSEKD-IWGBCORSSA-N 0 0 331.371 2.527 50 30 EFEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3 ZINC000000324520 471348427 /nfs/dbraw/zinc/34/84/27/471348427.db2.gz MFZMDTGFONQCPX-REZTVBANSA-N 0 0 344.352 2.720 50 30 EFEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000381171 471353167 /nfs/dbraw/zinc/35/31/67/471353167.db2.gz SPLVTVLTCGCBDD-WBVHZDCISA-N 0 0 345.395 2.549 50 30 EFEARN Oc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000000435374 471359667 /nfs/dbraw/zinc/35/96/67/471359667.db2.gz MBKIYLIWUOTXNT-XDHOZWIPSA-N 0 0 331.803 2.907 50 30 EFEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)O2 ZINC000000429857 471359860 /nfs/dbraw/zinc/35/98/60/471359860.db2.gz FRGQUTFBRMOBND-PXNMLYILSA-N 0 0 326.304 2.804 50 30 biogenic,in-vitro EFEARN CC(O)=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000450044 471361537 /nfs/dbraw/zinc/36/15/37/471361537.db2.gz HVLPFDOKDTZXJZ-GFCCVEGCSA-N 0 0 345.336 2.540 50 30 EFEARN COc1ccc(/C=N/n2cnc3c4ccccc4[nH]c3c2=O)c(OC)c1 ZINC000000499301 471366111 /nfs/dbraw/zinc/36/61/11/471366111.db2.gz USQXSRZIRVRLGA-UFFVCSGVSA-N 0 0 348.362 2.777 50 30 EFEARN COc1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1OC ZINC000000533649 471369437 /nfs/dbraw/zinc/36/94/37/471369437.db2.gz MZTMDQAFMPJJBY-GFCCVEGCSA-N 0 0 329.356 2.821 50 30 EFEARN Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1 ZINC000000547365 471370586 /nfs/dbraw/zinc/37/05/86/471370586.db2.gz RQWPNUWABIAOOI-UHFFFAOYSA-N 0 0 341.374 2.811 50 30 EFEARN C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=S ZINC000001065314 471380697 /nfs/dbraw/zinc/38/06/97/471380697.db2.gz HBEFZCPNYHWRAX-QINSGFPZSA-N 0 0 346.477 2.910 50 30 EFEARN CC(=N\O)/C(C)=N\N=C\c1cccc(/C=N/N=C(C)\C(C)=N\O)c1 ZINC000001066329 471380780 /nfs/dbraw/zinc/38/07/80/471380780.db2.gz LIKALAHRRBTCMO-JRQPZPKOSA-N 0 0 328.376 2.976 50 30 EFEARN C=CCc1cccc(C=NN2C(=S)N=NC2c2ccccn2)c1O ZINC000001294560 471384764 /nfs/dbraw/zinc/38/47/64/471384764.db2.gz XQIRIPNTUZJMAG-YBFXNURJSA-N 0 0 337.408 2.945 50 30 EFEARN Cc1ccc(C(=O)O/N=C2\CCS(=O)(=O)c3sccc32)cc1 ZINC000001393080 471388879 /nfs/dbraw/zinc/38/88/79/471388879.db2.gz MITIKSJWOLNLBL-DTQAZKPQSA-N 0 0 335.406 2.795 50 30 EFEARN N#Cc1c2c(sc1NC(=O)Cn1ccc([N+](=O)[O-])n1)CCCCC2 ZINC000001429408 471390612 /nfs/dbraw/zinc/39/06/12/471390612.db2.gz QTMFIAZWFLBMDN-UHFFFAOYSA-N 0 0 345.384 2.632 50 30 EFEARN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1Cl)C31CC1 ZINC000001436488 471390959 /nfs/dbraw/zinc/39/09/59/471390959.db2.gz RWKOTIBHCJTIHZ-YJOVKDKQSA-N 0 0 326.783 2.871 50 30 EFEARN CC[C@H]1CCCCN1CC(=O)Nc1cc(OC)c(OC)cc1C#N ZINC000001422841 471391087 /nfs/dbraw/zinc/39/10/87/471391087.db2.gz OCHXPQKQVKPAAL-AWEZNQCLSA-N 0 0 331.416 2.778 50 30 EFEARN CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000001763115 471397714 /nfs/dbraw/zinc/39/77/14/471397714.db2.gz LQRHLYPPOVBMIZ-MRXNPFEDSA-N 0 0 333.384 2.788 50 30 biogenic EFEARN Cc1ccc(S(=O)(=O)O[C@@H](C#N)c2ccccc2[N+](=O)[O-])cc1 ZINC000002023884 471400322 /nfs/dbraw/zinc/40/03/22/471400322.db2.gz LTPIGNRUKWZMSY-HNNXBMFYSA-N 0 0 332.337 2.873 50 30 EFEARN COc1cc(OC)c(OC)cc1/C=N/C[C@@H]1COc2ccccc2O1 ZINC000002116374 471401671 /nfs/dbraw/zinc/40/16/71/471401671.db2.gz PYMSSXKLRDHDOS-DGURAOSJSA-N 0 0 343.379 2.971 50 30 biogenic EFEARN CCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000002183474 471403068 /nfs/dbraw/zinc/40/30/68/471403068.db2.gz MUMZVHWDAPKNQL-MRXNPFEDSA-N 0 0 346.427 2.665 50 30 EFEARN C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC ZINC000002303018 471405080 /nfs/dbraw/zinc/40/50/80/471405080.db2.gz QHNYCVQHCOYENP-UHFFFAOYSA-N 0 0 347.463 2.772 50 30 EFEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002302721 471405157 /nfs/dbraw/zinc/40/51/57/471405157.db2.gz ODZMXUHVBXACKF-AWEZNQCLSA-N 0 0 335.411 2.529 50 30 EFEARN NC(=S)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1 ZINC000002542468 471411389 /nfs/dbraw/zinc/41/13/89/471411389.db2.gz JNIPRBRAPHGYIH-GIJQJNRQSA-N 0 0 333.800 2.726 50 30 EFEARN C#CCOc1c(I)cc(C=O)cc1OCC ZINC000002776057 471420241 /nfs/dbraw/zinc/42/02/41/471420241.db2.gz BZJAHEZGCWUFJZ-UHFFFAOYSA-N 0 0 330.121 2.514 50 30 EFEARN N#Cc1c2c(sc1NC(=O)CCn1ccc([N+](=O)[O-])n1)CCCC2 ZINC000002781415 471421124 /nfs/dbraw/zinc/42/11/24/471421124.db2.gz JWKZBROPVGWQLT-UHFFFAOYSA-N 0 0 345.384 2.632 50 30 EFEARN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(OC)cc1 ZINC000002837934 471423742 /nfs/dbraw/zinc/42/37/42/471423742.db2.gz FQUXVQLJHCEMAB-UHFFFAOYSA-N 0 0 340.379 2.629 50 30 EFEARN N#CCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000002807320 471424140 /nfs/dbraw/zinc/42/41/40/471424140.db2.gz SSVKMRUXGWFZMY-UHFFFAOYSA-N 0 0 345.284 2.668 50 30 EFEARN C#CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC ZINC000002818760 471424254 /nfs/dbraw/zinc/42/42/54/471424254.db2.gz YEMZUYOEOHXHGI-KAMYIIQDSA-N 0 0 344.436 2.517 50 30 EFEARN CON=CNc1nc2nccc([C@@H](C)Oc3cc(C)cc(C)c3)n2n1 ZINC000003134413 471433335 /nfs/dbraw/zinc/43/33/35/471433335.db2.gz JKGXYNBVLAWDIP-CYBMUJFWSA-N 0 0 340.387 2.883 50 30 EFEARN O=c1n(C[C@@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H]1CO1 ZINC000003122839 471433594 /nfs/dbraw/zinc/43/35/94/471433594.db2.gz VITLEIWKDUORIO-HDICACEKSA-N 0 0 348.402 2.781 50 30 EFEARN C#CCSc1nnc(CC(OC)OC)n1-c1ccc(Cl)cc1 ZINC000003189662 471434930 /nfs/dbraw/zinc/43/49/30/471434930.db2.gz YGTNQDQPHQPVFB-UHFFFAOYSA-N 0 0 337.832 2.807 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000004029907 471458865 /nfs/dbraw/zinc/45/88/65/471458865.db2.gz ODMURDDTNPVMMD-NOBXJXFTSA-N 0 0 330.468 2.886 50 30 biogenic EFEARN N#CCCCN1c2ccccc2[C@](O)(CC(=O)c2ccccc2)C1=O ZINC000004166007 471460929 /nfs/dbraw/zinc/46/09/29/471460929.db2.gz UTQUPUOOAPHMDU-HXUWFJFHSA-N 0 0 334.375 2.798 50 30 EFEARN CC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(OC2CCCC2)cc1 ZINC000004842408 471475992 /nfs/dbraw/zinc/47/59/92/471475992.db2.gz OMVJKWZEOMNQNR-KRWDZBQOSA-N 0 0 339.399 2.872 50 30 EFEARN CC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccccc1OC1CCCC1 ZINC000004868487 471477746 /nfs/dbraw/zinc/47/77/46/471477746.db2.gz DPFPURWEZFPGOT-KRWDZBQOSA-N 0 0 339.399 2.872 50 30 EFEARN Cc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N2 ZINC000004962915 471480329 /nfs/dbraw/zinc/48/03/29/471480329.db2.gz JSQULMHBYJBPPC-UHFFFAOYSA-N 0 0 341.283 2.580 50 30 EFEARN COc1ccc(C)cc1N1CC(=O)C(c2nc3ccccc3n2C)=C1N ZINC000005182948 471490354 /nfs/dbraw/zinc/49/03/54/471490354.db2.gz DTGKKPIERBCDFG-UHFFFAOYSA-N 0 0 348.406 2.607 50 30 EFEARN CCOc1cc(C=Nn2cn[nH]c2=S)cc(Br)c1O ZINC000005444433 471505955 /nfs/dbraw/zinc/50/59/55/471505955.db2.gz SVZKGCMJMPXNOC-LHHJGKSTSA-N 0 0 343.206 2.690 50 30 EFEARN COc1ccc2c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c[nH]c2c1 ZINC000005576499 471511442 /nfs/dbraw/zinc/51/14/42/471511442.db2.gz PEIHAQGPCWKGRI-YBFXNURJSA-N 0 0 343.408 2.797 50 30 EFEARN COc1cc(OC)c([N+](=O)[O-])cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005610961 471514315 /nfs/dbraw/zinc/51/43/15/471514315.db2.gz ILXRAKJQQMMKQI-RQZCQDPDSA-N 0 0 341.327 2.934 50 30 EFEARN O=[N+]([O-])c1ccc(N=NCc2ccc(O)c(Br)c2)nc1 ZINC000005616212 471514408 /nfs/dbraw/zinc/51/44/08/471514408.db2.gz SZARMZTYMDGQRW-GIDUJCDVSA-N 0 0 337.133 2.904 50 30 EFEARN O=S(=O)(N/N=C1/C[C@H]2C=CC[C@H]12)c1ccc(Br)cc1 ZINC000005675210 471516633 /nfs/dbraw/zinc/51/66/33/471516633.db2.gz WHAKSTRHLYVUCR-XZEJSEMASA-N 0 0 341.230 2.679 50 30 EFEARN Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccco1 ZINC000005862739 471523154 /nfs/dbraw/zinc/52/31/54/471523154.db2.gz SRPHJCXLISUHTD-UHFFFAOYSA-N 0 0 345.409 2.739 50 30 EFEARN C=CCn1c(SCC(N)=O)nnc1-c1ccc(N(CC)CC)cc1 ZINC000006715197 471561619 /nfs/dbraw/zinc/56/16/19/471561619.db2.gz OLBUTEHUFPOLAC-UHFFFAOYSA-N 0 0 345.472 2.555 50 30 EFEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1 ZINC000006730016 471563375 /nfs/dbraw/zinc/56/33/75/471563375.db2.gz CPULMJOQPAKOAU-UHFFFAOYSA-N 0 0 343.456 2.677 50 30 EFEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)NCCC ZINC000006743992 471565484 /nfs/dbraw/zinc/56/54/84/471565484.db2.gz NZCBKMBBAUROIW-UHFFFAOYSA-N 0 0 330.388 2.853 50 30 EFEARN C=C(C)COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000006743686 471565634 /nfs/dbraw/zinc/56/56/34/471565634.db2.gz MHPVRRMNCKHQAY-UHFFFAOYSA-N 0 0 337.423 2.999 50 30 EFEARN Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000006767434 471568102 /nfs/dbraw/zinc/56/81/02/471568102.db2.gz ZFTYUMXJMBASQZ-UHFFFAOYSA-N 0 0 344.374 2.729 50 30 EFEARN C=CCOc1ccccc1CN1c2ccccc2[C@@H](NC(C)=O)C1=O ZINC000008047389 471657654 /nfs/dbraw/zinc/65/76/54/471657654.db2.gz DFMCGIZABRIKBP-LJQANCHMSA-N 0 0 336.391 2.975 50 30 EFEARN CCOc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000008290997 471677570 /nfs/dbraw/zinc/67/75/70/471677570.db2.gz GYBVYWSTKIXJBW-UHFFFAOYSA-N 0 0 335.407 2.919 50 30 EFEARN CN1C(=O)/C(=C2/c3ccccc3N(CCCC#N)C2=O)SC1=S ZINC000008390712 471685569 /nfs/dbraw/zinc/68/55/69/471685569.db2.gz KDHIPTXORCBEMZ-OUKQBFOZSA-N 0 0 343.433 2.538 50 30 EFEARN COc1cc(C=Nn2cnnc2)cc(Br)c1OC(C)C ZINC000008536301 471692647 /nfs/dbraw/zinc/69/26/47/471692647.db2.gz IFHRCKARRHWMEX-UHFFFAOYSA-N 0 0 339.193 2.719 50 30 EFEARN C=CCNC(=S)NN=c1nc[nH]c2sc3c(c21)CC(C)(C)OC3 ZINC000008666919 471697649 /nfs/dbraw/zinc/69/76/49/471697649.db2.gz VJIRCRKQYDKTDT-UHFFFAOYSA-N 0 0 349.485 2.931 50 30 EFEARN C=CCC(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc(F)c1F)C2=O ZINC000012581363 471784394 /nfs/dbraw/zinc/78/43/94/471784394.db2.gz RXKIHTZWYGTSJU-LJQANCHMSA-N 0 0 348.393 2.882 50 30 EFEARN C=CCN(CC=C)C(=O)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000012863735 471801961 /nfs/dbraw/zinc/80/19/61/471801961.db2.gz WCJQZGARAWHLEE-UHFFFAOYSA-N 0 0 330.403 2.879 50 30 EFEARN CCCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1C#N ZINC000012865537 471802171 /nfs/dbraw/zinc/80/21/71/471802171.db2.gz DGGTYMFHCDOFQK-UHFFFAOYSA-N 0 0 328.393 2.994 50 30 EFEARN N=C(NOC(=O)CCCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000013154026 471819053 /nfs/dbraw/zinc/81/90/53/471819053.db2.gz SPRBSLNYUREYFM-UHFFFAOYSA-N 0 0 327.340 2.781 50 30 EFEARN C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2 ZINC000013655933 471836078 /nfs/dbraw/zinc/83/60/78/471836078.db2.gz ODUWCXNWOQBPIX-UHFFFAOYSA-N 0 0 349.456 2.582 50 30 EFEARN C=CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000013635098 471836609 /nfs/dbraw/zinc/83/66/09/471836609.db2.gz GANBSBRPBYZHJL-UHFFFAOYSA-N 0 0 345.468 2.919 50 30 EFEARN Cc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1 ZINC000013813883 471844748 /nfs/dbraw/zinc/84/47/48/471844748.db2.gz YRAGUKFYOCBMQD-SXGWCWSVSA-N 0 0 330.361 2.950 50 30 EFEARN Cc1ccc(CN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000015859745 471920415 /nfs/dbraw/zinc/92/04/15/471920415.db2.gz QWMWRQBJMSGJPC-UHFFFAOYSA-N 0 0 332.407 2.594 50 30 EFEARN Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1 ZINC000015933714 471920848 /nfs/dbraw/zinc/92/08/48/471920848.db2.gz FJAWSWCMNNIROU-GIJQJNRQSA-N 0 0 346.408 2.653 50 30 EFEARN CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc32)CC1 ZINC000016841753 471950648 /nfs/dbraw/zinc/95/06/48/471950648.db2.gz TUCKJEVLKINGFR-UHFFFAOYSA-N 0 0 339.395 2.895 50 30 EFEARN Cc1ccc(NC(=NC(N)=N[N+](=O)[O-])Nc2ccc(C)cc2)cc1 ZINC000018141438 471970542 /nfs/dbraw/zinc/97/05/42/471970542.db2.gz SBGLPRPTUYMWJH-UHFFFAOYSA-N 0 0 326.360 2.690 50 30 EFEARN COc1ccc(NC(C)=CC(=O)ONC(=O)c2ccccc2)cc1 ZINC000018169873 471971755 /nfs/dbraw/zinc/97/17/55/471971755.db2.gz OBVWMPVLWGLDQD-SEYXRHQNSA-N 0 0 326.352 2.899 50 30 EFEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000018202340 471972336 /nfs/dbraw/zinc/97/23/36/471972336.db2.gz ZGUPBZGPQOZDOW-ZDUSSCGKSA-N 0 0 336.395 2.553 50 30 EFEARN O=c1[nH][nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000018195472 471972714 /nfs/dbraw/zinc/97/27/14/471972714.db2.gz CKFURAYIPJFGTC-GFCCVEGCSA-N 0 0 326.312 2.588 50 30 EFEARN C=CCNC(=O)[C@H]1CCCN(c2ncnc3c4ccccc4oc32)C1 ZINC000033290474 471981777 /nfs/dbraw/zinc/98/17/77/471981777.db2.gz RUJDPWIUVLNEBH-ZDUSSCGKSA-N 0 0 336.395 2.895 50 30 EFEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c(C)[nH]c3ccccc32)CC1 ZINC000020724958 471992316 /nfs/dbraw/zinc/99/23/16/471992316.db2.gz BXMZLWBNRMJNRJ-GOSISDBHSA-N 0 0 327.428 2.796 50 30 EFEARN CC(=O)c1cc(C(=O)N2CCN(c3ccccc3C#N)CC2)cs1 ZINC000020821452 471993864 /nfs/dbraw/zinc/99/38/64/471993864.db2.gz LJTTZIVMCDVHPV-UHFFFAOYSA-N 0 0 339.420 2.785 50 30 EFEARN N#Cc1c(N)c(S(=O)(=O)c2ccccc2)cn1Cc1ccccc1 ZINC000041154688 472048521 /nfs/dbraw/zinc/04/85/21/472048521.db2.gz LGSFZINTRKSSKY-UHFFFAOYSA-N 0 0 337.404 2.823 50 30 EFEARN c1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]3O[C@@H]32)cc1 ZINC000025668024 472107094 /nfs/dbraw/zinc/10/70/94/472107094.db2.gz AOZVSPOPQDFUMI-XRNRSJMDSA-N 0 0 340.375 2.810 50 30 EFEARN C[C@@H](C(=O)N(CC#Cc1ccccc1)C1CCCC1)N1CCCC1=O ZINC000055392878 472178391 /nfs/dbraw/zinc/17/83/91/472178391.db2.gz SLMOECWFYJYWES-KRWDZBQOSA-N 0 0 338.451 2.820 50 30 EFEARN COc1cc(/C(C)=N/N2CCN(c3ccccc3)CC2)ccc1O ZINC000068730766 472233468 /nfs/dbraw/zinc/23/34/68/472233468.db2.gz PFRRTDWFVBIIEP-HMMYKYKNSA-N 0 0 325.412 2.947 50 30 EFEARN N#Cc1cccc(N2CCN(C(=O)c3ccc(Cl)s3)CC2=O)c1 ZINC000085533873 472254581 /nfs/dbraw/zinc/25/45/81/472254581.db2.gz GORLQLVPKIWWKD-UHFFFAOYSA-N 0 0 345.811 2.762 50 30 EFEARN CC(=O)OC[C@@H](C)C[C@@H](C)COS(=O)(=O)c1ccc(C)cc1 ZINC000043763067 472260512 /nfs/dbraw/zinc/26/05/12/472260512.db2.gz ZQHNDXQNMTVXIG-UONOGXRCSA-N 0 0 328.430 2.926 50 30 EFEARN O=C(C=CNc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 ZINC000044842482 472342142 /nfs/dbraw/zinc/34/21/42/472342142.db2.gz NRKRXBDIAOKVBG-AATRIKPKSA-N 0 0 325.320 2.995 50 30 EFEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1ccccc1 ZINC000032575570 472443813 /nfs/dbraw/zinc/44/38/13/472443813.db2.gz ZKZXBYSZLOHKRS-ODLFYWEKSA-N 0 0 344.371 2.528 50 30 EFEARN CC/N=C1\SC(CC(=O)N[C@H](C)c2ccccc2)C(=O)N1CC ZINC000100640132 472528348 /nfs/dbraw/zinc/52/83/48/472528348.db2.gz AMSMDYHRNCZFJL-RECGACTCSA-N 0 0 333.457 2.594 50 30 EFEARN CCCNc1ncc(-c2cc(-c3cn(C)nc3C)nc(N)c2C#N)cn1 ZINC000071721667 472556382 /nfs/dbraw/zinc/55/63/82/472556382.db2.gz YLHOHYKXGCKSMV-UHFFFAOYSA-N 0 0 348.414 2.523 50 30 EFEARN N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1cccn1-c1ncccn1 ZINC000071757282 472560612 /nfs/dbraw/zinc/56/06/12/472560612.db2.gz KHAPINOQHHIWRU-UHFFFAOYSA-N 0 0 327.351 2.778 50 30 EFEARN COC(=O)c1cccc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)c1 ZINC000071760069 472561291 /nfs/dbraw/zinc/56/12/91/472561291.db2.gz WFMIJLOADPTIEY-UHFFFAOYSA-N 0 0 347.378 2.996 50 30 EFEARN CC[C@@H](C)Sc1ncc(-c2c(C#N)c(N)nc3c2COCC3)cn1 ZINC000071760182 472562227 /nfs/dbraw/zinc/56/22/27/472562227.db2.gz KAACITAIZLIKNX-SNVBAGLBSA-N 0 0 341.440 2.956 50 30 EFEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1ccc(O)cc1 ZINC000102718395 472591051 /nfs/dbraw/zinc/59/10/51/472591051.db2.gz CAZKGIHFDVJWQZ-RICWVNQTSA-N 0 0 333.351 2.865 50 30 EFEARN CC(=O)[C@@H]1C[C@H](O)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C ZINC000090649993 472647761 /nfs/dbraw/zinc/64/77/61/472647761.db2.gz LQEJOAGSAHRUCT-CKBUFISISA-N 0 0 344.451 2.873 50 30 EFEARN COc1ccc(NC(=O)[C@@H](C#N)Cc2cn(C)c3ccccc23)cn1 ZINC000061719216 472715816 /nfs/dbraw/zinc/71/58/16/472715816.db2.gz IQSYVUUTSGEEBJ-CYBMUJFWSA-N 0 0 334.379 2.903 50 30 EFEARN Cc1cc(=O)oc2cc(NC(=O)CCCCCCC(=O)NO)ccc12 ZINC000064859456 472882696 /nfs/dbraw/zinc/88/26/96/472882696.db2.gz YSRCADVJNRJJAV-UHFFFAOYSA-N 0 0 346.383 2.886 50 30 in-vitro EFEARN C=CCN(CC=C)C(=O)CN1CCc2nc[nH]c2C12CCCCC2 ZINC000065408079 472934995 /nfs/dbraw/zinc/93/49/95/472934995.db2.gz QCPZJCBSBZNTPP-UHFFFAOYSA-N 0 0 328.460 2.628 50 30 EFEARN N#Cc1ccc(NC[C@@H]2CCN(c3cnc4ccccc4n3)C2)nc1 ZINC000065474046 472950130 /nfs/dbraw/zinc/95/01/30/472950130.db2.gz FJMSZSBFISAARQ-HNNXBMFYSA-N 0 0 330.395 2.835 50 30 EFEARN C=CCN(Cc1ccccc1C)C(=O)C(=O)Nc1nc(C)cs1 ZINC000065494307 472955523 /nfs/dbraw/zinc/95/55/23/472955523.db2.gz COADVGOLJAXQLI-UHFFFAOYSA-N 0 0 329.425 2.913 50 30 EFEARN N#CCCn1ncc2c1ncnc2Nc1ccc2c(c1)OCCCO2 ZINC000065519901 472964861 /nfs/dbraw/zinc/96/48/61/472964861.db2.gz NBQYRMZXEURXLV-UHFFFAOYSA-N 0 0 336.355 2.645 50 30 EFEARN NC(=NC(=O)COc1ccc(Cl)cc1)Nc1nc2ccccc2o1 ZINC000051367078 473042423 /nfs/dbraw/zinc/04/24/23/473042423.db2.gz FBHHCKBEOVGOSL-UHFFFAOYSA-N 0 0 344.758 2.813 50 30 EFEARN O=C(NCC#CCN1CCc2ccccc2C1)Nc1cccs1 ZINC000075165061 473143998 /nfs/dbraw/zinc/14/39/98/473143998.db2.gz HILPUALYESLOFD-UHFFFAOYSA-N 0 0 325.437 2.931 50 30 EFEARN N#Cc1ccccc1C(=O)N[C@@H]1CCOC[C@H]1Oc1cccc(F)c1 ZINC000223422737 474185319 /nfs/dbraw/zinc/18/53/19/474185319.db2.gz ZCMMYEKTCDXKSS-QZTJIDSGSA-N 0 0 340.354 2.664 50 30 EFEARN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@H](O)CO ZINC000230508941 474260452 /nfs/dbraw/zinc/26/04/52/474260452.db2.gz SVSBMWDRQDUELL-UZKILMIQSA-N 0 0 338.488 2.849 50 30 EFEARN CC(=NN1CCN(c2ccccn2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000244787866 474567330 /nfs/dbraw/zinc/56/73/30/474567330.db2.gz QFCSRGFPAOMMAE-UHFFFAOYSA-N 0 0 325.372 2.536 50 30 EFEARN N#Cc1cnc2ccc(Cl)cc2c1N[C@@H]1CC(=O)N2CCCC[C@H]12 ZINC000328834548 475055054 /nfs/dbraw/zinc/05/50/54/475055054.db2.gz WTUZIOCNVMNPCD-HZPDHXFCSA-N 0 0 340.814 2.747 50 30 EFEARN C=CCN1CCN(C(=O)c2ccccc2C(F)(F)F)CCC1=O ZINC000299766060 476153324 /nfs/dbraw/zinc/15/33/24/476153324.db2.gz BIDNGJHYNUDOJJ-UHFFFAOYSA-N 0 0 326.318 2.566 50 30 EFEARN C#CC1(O)CCN(Cc2csc(COc3ccc(C)cc3)n2)CC1 ZINC000585135851 479295850 /nfs/dbraw/zinc/29/58/50/479295850.db2.gz FZMLGSANTMPNNC-UHFFFAOYSA-N 0 0 342.464 2.991 50 30 EFEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)NCc3ccccc3)C2)c1 ZINC000575611702 479453860 /nfs/dbraw/zinc/45/38/60/479453860.db2.gz GIXRWIMXLNCFRW-KRWDZBQOSA-N 0 0 336.395 2.706 50 30 EFEARN Cn1cc(-c2ncccc2CNC(=O)CCc2ccc(C#N)cc2)cn1 ZINC000575618937 479457893 /nfs/dbraw/zinc/45/78/93/479457893.db2.gz ROIMQMIJYZVJCQ-UHFFFAOYSA-N 0 0 345.406 2.603 50 30 EFEARN CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccncc2)cc1 ZINC000004318721 519040177 /nfs/dbraw/zinc/04/01/77/519040177.db2.gz KHRXQAGSQDBUSI-UHFFFAOYSA-N 0 0 327.384 2.622 50 30 EFEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000006909205 519172245 /nfs/dbraw/zinc/17/22/45/519172245.db2.gz CZBCGKBXJSWGMI-UHFFFAOYSA-N 0 0 348.428 2.521 50 30 EFEARN C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccncc1 ZINC000006906131 519204434 /nfs/dbraw/zinc/20/44/34/519204434.db2.gz WNTMINAQWKZSQH-UHFFFAOYSA-N 0 0 331.445 2.533 50 30 EFEARN C=CCn1cc(-c2cn(Cc3nc(C)c4c(n3)CCCC4)nn2)c(C)n1 ZINC000092037236 519275698 /nfs/dbraw/zinc/27/56/98/519275698.db2.gz VODCCOXPKMIQIB-UHFFFAOYSA-N 0 0 349.442 2.662 50 30 EFEARN CCOc1ccc(C(=O)ONC(=N)c2ccccc2)cc1OCC ZINC000005013235 520922029 /nfs/dbraw/zinc/92/20/29/520922029.db2.gz QMODFMUTEKRDGH-UHFFFAOYSA-N 0 0 328.368 2.961 50 30 EFEARN CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1 ZINC000013556548 521479766 /nfs/dbraw/zinc/47/97/66/521479766.db2.gz SPJWAMXRKWZOQJ-UHFFFAOYSA-N 0 0 332.429 2.848 50 30 EFEARN CCOC(=O)c1sc(N=NCc2cccc(OC)c2O)nc1C ZINC000004070545 521610316 /nfs/dbraw/zinc/61/03/16/521610316.db2.gz CERXJEMISYAFSO-LZYBPNLTSA-N 0 0 335.385 2.788 50 30 EFEARN CCCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000000565287 521701057 /nfs/dbraw/zinc/70/10/57/521701057.db2.gz XOGKYMODMWWAAN-JBVUFVISSA-N 0 0 325.364 2.896 50 30 EFEARN CC(C)(C)CN1CCC[C@]2(CCN(c3ncccc3C#N)C2)C1=O ZINC000426374452 534604490 /nfs/dbraw/zinc/60/44/90/534604490.db2.gz YKZDLPBOKSBXTM-LJQANCHMSA-N 0 0 326.444 2.818 50 30 EFEARN COC(=O)/C=C1/S/C(=N\Cc2ccco2)N(Cc2ccco2)C1=O ZINC000004700826 522742454 /nfs/dbraw/zinc/74/24/54/522742454.db2.gz XOFJRAOTTUOJLR-NINYVLCNSA-N 0 0 346.364 2.561 50 30 EFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccs2)cc1 ZINC000016751718 526025361 /nfs/dbraw/zinc/02/53/61/526025361.db2.gz FIUHEVKFLUKFQZ-HNNXBMFYSA-N 0 0 343.404 2.627 50 30 EFEARN N=C(NOC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000018161879 526803383 /nfs/dbraw/zinc/80/33/83/526803383.db2.gz HLXXEHKLKZVDGP-UHFFFAOYSA-N 0 0 331.353 2.551 50 30 EFEARN N=C(NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018161881 526803812 /nfs/dbraw/zinc/80/38/12/526803812.db2.gz FXSDYUXIDOAUCM-UHFFFAOYSA-N 0 0 331.353 2.551 50 30 EFEARN N#Cc1cnc(N2C[C@H](c3nnc(C4CC4)[nH]3)[C@@H](C3CC3)C2)c(F)c1 ZINC000685943251 550197465 /nfs/dbraw/zinc/19/74/65/550197465.db2.gz UKDNXUGNBUNXTK-KGLIPLIRSA-N 0 0 338.390 2.718 50 30 EFEARN N#Cc1cccc(C(=O)NC[C@@](O)(c2ccco2)c2cccs2)c1 ZINC000225585131 564149832 /nfs/dbraw/zinc/14/98/32/564149832.db2.gz WUTJRQYARKDMPB-GOSISDBHSA-N 0 0 338.388 2.879 50 30 EFEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C/c1cccn1C)C2=O ZINC000218062100 564159348 /nfs/dbraw/zinc/15/93/48/564159348.db2.gz KFARCARVBVXAFD-RQZCQDPDSA-N 0 0 341.363 2.972 50 30 biogenic EFEARN C=C[C@@H](O)C#CC#C[C@H](O)/C=C/CCCCCCCCOC(C)=O ZINC000014616231 574413572 /nfs/dbraw/zinc/41/35/72/574413572.db2.gz VVURZXYIXNNJCG-LAZDNIIUSA-N 0 0 332.440 2.751 50 30 endogenous,in-man EFEARN C[C@@H](CNc1oc(/C=C/c2ccccc2)nc1C#N)N1CCOCC1 ZINC000826802931 1267306092 /nfs/dbraw/zinc/30/60/92/1267306092.db2.gz PJCYJVHRXIESGC-KIUWMYQTSA-N 0 0 338.411 2.849 50 30 EFEARN N#Cc1ccc(C(=O)N2CCC3(CC2)OCCc2ccsc23)cn1 ZINC000352175120 1313101310 /nfs/dbraw/zinc/10/13/10/1313101310.db2.gz RLTDCPUMGDLEPH-UHFFFAOYSA-N 0 0 339.420 2.719 50 30 EFEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2COc3ccccc3C2)c1 ZINC001506409114 1405754939 /nfs/dbraw/zinc/75/49/39/1405754939.db2.gz OGOAZPQZIXAZPS-SFHVURJKSA-N 0 0 335.403 2.543 50 30 EFEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2COc3ccccc3C2)c1 ZINC001506409107 1405754977 /nfs/dbraw/zinc/75/49/77/1405754977.db2.gz OGOAZPQZIXAZPS-GOSISDBHSA-N 0 0 335.403 2.543 50 30 EFEARN Cc1ccc(NC(=O)CN2CCC(C#N)(c3ccccc3)CC2)nc1 ZINC001704350002 1417914554 /nfs/dbraw/zinc/91/45/54/1417914554.db2.gz NALWIXXGIRXDSH-UHFFFAOYSA-N 0 0 334.423 2.886 50 30 EFEARN C=CCN1CCc2c(c(C(=O)NC3CCCC3)nn2CC(C)C)C1 ZINC000014733022 718521240 /nfs/dbraw/zinc/52/12/40/718521240.db2.gz MNGBLPHRLXJNRX-UHFFFAOYSA-N 0 0 330.476 2.756 50 30 EFEARN COc1cccc(CNC(=O)Cn2cc(C#N)c3ccccc32)c1OC ZINC000051319118 214088657 /nfs/dbraw/zinc/08/86/57/214088657.db2.gz BQQHDCDBRIRLTP-UHFFFAOYSA-N 0 0 349.390 2.847 50 30 EFEARN Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(Cc2ccccc2)CC1 ZINC000052534068 214132931 /nfs/dbraw/zinc/13/29/31/214132931.db2.gz PXGHVCYLZYVJHV-UHFFFAOYSA-N 0 0 349.360 2.633 50 30 EFEARN C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)cc2)C(=O)NC1=S ZINC000004723747 210260478 /nfs/dbraw/zinc/26/04/78/210260478.db2.gz OQLCHCPPZIFEMB-YGRGUWMTSA-N 0 0 344.436 2.677 50 30 EFEARN CCCCCCCCn1c(N[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000053306930 214176033 /nfs/dbraw/zinc/17/60/33/214176033.db2.gz OVWFPGLFCAQGJO-ZDUSSCGKSA-N 0 0 349.479 2.994 50 30 EFEARN CNc1cc(C(=O)NCCc2c(C)[nH]c3ccc(C#N)cc32)ccn1 ZINC000097716889 219050313 /nfs/dbraw/zinc/05/03/13/219050313.db2.gz QPUGGGMGUFWULF-UHFFFAOYSA-N 0 0 333.395 2.757 50 30 EFEARN OCC#CCSc1nnc(-c2cccc(Br)c2)o1 ZINC000004704617 210253554 /nfs/dbraw/zinc/25/35/54/210253554.db2.gz KCYBWWXWCSTODD-UHFFFAOYSA-N 0 0 325.187 2.587 50 30 EFEARN Brc1ccc(CN=Nc2nnnn2-c2ccccc2)cc1 ZINC000004697719 210251702 /nfs/dbraw/zinc/25/17/02/210251702.db2.gz LYVIWDXUIWMWGX-MHWRWJLKSA-N 0 0 343.188 2.871 50 30 EFEARN COc1cccc(CN2[C@H]3C(=O)C=C[C@@H]2C[C@H]3C(=O)OC(C)(C)C)c1 ZINC000054969068 214261119 /nfs/dbraw/zinc/26/11/19/214261119.db2.gz XHKRZZKPVOIIPD-QGPMSJSTSA-N 0 0 343.423 2.735 50 30 EFEARN Cc1ncc(-c2c(C#N)c(N)nc3c2CCc2c(O)cccc2-3)n1C ZINC000071750757 282139965 /nfs/dbraw/zinc/13/99/65/282139965.db2.gz KUWZTSCYSIHBSJ-UHFFFAOYSA-N 0 0 331.379 2.716 50 30 EFEARN C=CCC(O)(CC=C)CNC(=O)CCC(=O)Nc1cc(C)ccc1F ZINC000055072514 214269535 /nfs/dbraw/zinc/26/95/35/214269535.db2.gz NSFLJMAQWZASOZ-UHFFFAOYSA-N 0 0 348.418 2.852 50 30 EFEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)C(=O)Nc1cc(C)on1 ZINC000055100329 214272954 /nfs/dbraw/zinc/27/29/54/214272954.db2.gz GHNFQNFZGSIPOG-GJZGRUSLSA-N 0 0 329.400 2.990 50 30 EFEARN C=CCN(Cc1ccccc1Cl)C(=O)CCCN1CCOCC1 ZINC000055393559 214318670 /nfs/dbraw/zinc/31/86/70/214318670.db2.gz UEZSWROWYCBIPV-UHFFFAOYSA-N 0 0 336.863 2.967 50 30 EFEARN Cn1ccnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000004678377 210244854 /nfs/dbraw/zinc/24/48/54/210244854.db2.gz LRCQZLTUZLLORC-UHFFFAOYSA-N 0 0 332.454 2.963 50 30 EFEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O ZINC000004548701 210218702 /nfs/dbraw/zinc/21/87/02/210218702.db2.gz DVTBFLDOPXRTTR-OVCLIPMQSA-N 0 0 332.272 2.663 50 30 EFEARN CCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100157761 219092995 /nfs/dbraw/zinc/09/29/95/219092995.db2.gz VJNKLXMFIFUFRL-UVQBRAAOSA-N 0 0 345.395 2.826 50 30 EFEARN COC(=O)CCC/C=C1/SC[C@@H](NC(=O)c2ccccc2)/C1=N\O ZINC000100282620 219095858 /nfs/dbraw/zinc/09/58/58/219095858.db2.gz CLTIGQMRSNRISD-SCEVQSGVSA-N 0 0 348.424 2.589 50 30 EFEARN COc1ccc(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000100496689 219100400 /nfs/dbraw/zinc/10/04/00/219100400.db2.gz BHIRGSIQQKJWJG-UDWIEESQSA-N 0 0 337.379 2.949 50 30 EFEARN C=CCOc1ccccc1CN1c2ccccc2[C@H](NC(C)=O)C1=O ZINC000100650351 219103635 /nfs/dbraw/zinc/10/36/35/219103635.db2.gz DFMCGIZABRIKBP-IBGZPJMESA-N 0 0 336.391 2.975 50 30 EFEARN C=CCO/N=C(/CCC)C1=C(NC)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100668516 219104167 /nfs/dbraw/zinc/10/41/67/219104167.db2.gz WIPMKZYRWQSAJZ-GEYIUBJWSA-N 0 0 336.432 2.607 50 30 EFEARN Cc1ccc(S(=O)(=O)NN/C=C2\Sc3ccccc3C2=O)cc1 ZINC000100727408 219104831 /nfs/dbraw/zinc/10/48/31/219104831.db2.gz HXPKSECFQUPUKI-GDNBJRDFSA-N 0 0 346.433 2.608 50 30 EFEARN CN(C)c1ccc(C(C#N)(C#N)C2C(=O)c3ccccc3C2=O)cc1 ZINC000100826706 219108322 /nfs/dbraw/zinc/10/83/22/219108322.db2.gz VTCQRXOHASTDPU-UHFFFAOYSA-N 0 0 329.359 2.733 50 30 EFEARN CCOC(=O)CNC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000100913439 219111350 /nfs/dbraw/zinc/11/13/50/219111350.db2.gz KPGLMNWWHBEULT-UHFFFAOYSA-N 0 0 337.375 2.789 50 30 EFEARN C=CCn1c(-c2sc3nc4n(c(=O)c3c2C)CCC4)n[nH]c1=S ZINC000004387489 210186375 /nfs/dbraw/zinc/18/63/75/210186375.db2.gz ZIDNHBLGQJJPNB-UHFFFAOYSA-N 0 0 345.453 2.820 50 30 EFEARN COc1ccc2c(c1)CCC/C2=N\NS(=O)(=O)c1ccccc1 ZINC000101000222 219113916 /nfs/dbraw/zinc/11/39/16/219113916.db2.gz FUCGJFNMAHUWNL-ISLYRVAYSA-N 0 0 330.409 2.714 50 30 EFEARN CC(C)n1c(=O)nc2ccccc2c1NC(=O)Nc1ccccc1C#N ZINC000101113588 219116282 /nfs/dbraw/zinc/11/62/82/219116282.db2.gz LEZYVGYUHAIQFX-HAVVHWLPSA-N 0 0 347.378 2.915 50 30 EFEARN CCc1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000004370224 210181465 /nfs/dbraw/zinc/18/14/65/210181465.db2.gz XKPVTSHWOPQYPR-UHFFFAOYSA-N 0 0 332.407 2.852 50 30 EFEARN C/N=C1/S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1C ZINC000101167531 219117947 /nfs/dbraw/zinc/11/79/47/219117947.db2.gz RDTYDARNDCRSJY-NVWBTOBJSA-N 0 0 327.203 2.687 50 30 EFEARN CCOc1ccc2c(C)nc(NC(N)=NC(=O)c3ccccc3)nc2c1 ZINC000004350886 210178048 /nfs/dbraw/zinc/17/80/48/210178048.db2.gz QSQBWGFASKFOPP-UHFFFAOYSA-N 0 0 349.394 2.904 50 30 EFEARN COc1ccc(C2=Cc3cc(OC)c(OC)cc3S(=O)(=O)O2)cc1 ZINC000004315464 210167545 /nfs/dbraw/zinc/16/75/45/210167545.db2.gz NOCWFIGSVUYVJS-UHFFFAOYSA-N 0 0 348.376 2.929 50 30 EFEARN CCOC(=O)C(=O)CC(C)N=Nc1nc2ccc(Cl)cc2s1 ZINC000004289166 210162582 /nfs/dbraw/zinc/16/25/82/210162582.db2.gz BVXCNBFUJATBAQ-CAOOACKPSA-N 0 0 339.804 2.682 50 30 EFEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccco3)sc2C1 ZINC000004281012 210160576 /nfs/dbraw/zinc/16/05/76/210160576.db2.gz AIMRPIFCDXHXAF-UHFFFAOYSA-N 0 0 345.380 2.980 50 30 EFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3F)sc2C1 ZINC000004275214 210158339 /nfs/dbraw/zinc/15/83/39/210158339.db2.gz JZNGLEQBULMHPG-UHFFFAOYSA-N 0 0 343.383 2.916 50 30 EFEARN Cc1cc(C)n([C@H](C)CNC(=O)c2cccc(C#CC(C)(C)O)c2)n1 ZINC000065370528 214877949 /nfs/dbraw/zinc/87/79/49/214877949.db2.gz YCSSYWSMTFOIJR-MRXNPFEDSA-N 0 0 339.439 2.613 50 30 EFEARN COc1ccc2nc(NC(N)=NC(=O)c3ccccc3)nc(C)c2c1 ZINC000004187552 210141639 /nfs/dbraw/zinc/14/16/39/210141639.db2.gz JZEBNMBOOLXBMC-UHFFFAOYSA-N 0 0 335.367 2.514 50 30 EFEARN Cc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc(O)cc3)NC2=O)c1 ZINC000004159976 210135682 /nfs/dbraw/zinc/13/56/82/210135682.db2.gz QFLKASKIAZKZEY-ZVCOJXFSSA-N 0 0 339.420 2.865 50 30 EFEARN O=C(CCCCCN1C(=O)c2cccc3cccc(c32)C1=O)NO ZINC000003873638 210082174 /nfs/dbraw/zinc/08/21/74/210082174.db2.gz JTDYUFSDZATMKU-UHFFFAOYSA-N 0 0 326.352 2.502 50 30 investigational EFEARN CCCCN1C(=O)C(C#N)=NN(c2ccc(Cl)cc2)[C@@H]1OCC ZINC000003772044 210074785 /nfs/dbraw/zinc/07/47/85/210074785.db2.gz RTUUAUSAOYYJIK-MRXNPFEDSA-N 0 0 334.807 2.988 50 30 EFEARN CCCCCCCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000003671676 210072945 /nfs/dbraw/zinc/07/29/45/210072945.db2.gz ILPQSDANZQKBNX-UHFFFAOYSA-N 0 0 340.855 2.838 50 30 biogenic EFEARN C=CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC ZINC000003662735 210072596 /nfs/dbraw/zinc/07/25/96/210072596.db2.gz YOARZPZRRJYRFZ-RAXLEYEMSA-N 0 0 332.425 2.728 50 30 EFEARN C#CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC ZINC000003662668 210071438 /nfs/dbraw/zinc/07/14/38/210071438.db2.gz FGROVYNNXQVAJT-KAMYIIQDSA-N 0 0 344.436 2.565 50 30 EFEARN CC(C)c1cc(-c2cnc(NC[C@H]3CCCO3)nc2)c(C#N)c(N)n1 ZINC000067846657 215229168 /nfs/dbraw/zinc/22/91/68/215229168.db2.gz SEWXDSFPPAFNPN-CYBMUJFWSA-N 0 0 338.415 2.707 50 30 EFEARN COc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)c1C#N ZINC000067886398 215242279 /nfs/dbraw/zinc/24/22/79/215242279.db2.gz LWVJPGHKMGQSTI-UHFFFAOYSA-N 0 0 349.369 2.866 50 30 EFEARN COc1ccc(-c2cc(-c3cncn3C)c(C#N)c(N)n2)c(OC)c1 ZINC000067895813 215243669 /nfs/dbraw/zinc/24/36/69/215243669.db2.gz FCKJCPCDNFVPND-UHFFFAOYSA-N 0 0 335.367 2.620 50 30 EFEARN CC(C)(O)C#Cc1ccc(-c2nccn2CCc2c[nH]cn2)s1 ZINC000067908762 215246655 /nfs/dbraw/zinc/24/66/55/215246655.db2.gz NEUBRSILBUYLSZ-UHFFFAOYSA-N 0 0 326.425 2.700 50 30 EFEARN COc1cccc(C[C@]2(CO)CCCN(c3ncccc3C#N)C2)c1 ZINC000067965062 215260656 /nfs/dbraw/zinc/26/06/56/215260656.db2.gz TVACVGRENAHDQC-HXUWFJFHSA-N 0 0 337.423 2.783 50 30 EFEARN COc1ccc(C(=O)/C(=C/NC(N)=S)c2ccc(OC)cc2)cc1 ZINC000103638614 219318556 /nfs/dbraw/zinc/31/85/56/219318556.db2.gz JFMHDGNUKYHVKN-LFIBNONCSA-N 0 0 342.420 2.761 50 30 EFEARN COC(=O)C1=C(N)c2c(cccc2F)[C@]1(C#N)c1ccc(F)cc1 ZINC000003133542 290926608 /nfs/dbraw/zinc/92/66/08/290926608.db2.gz PBNJGMAIWKFONB-SFHVURJKSA-N 0 0 326.302 2.631 50 30 EFEARN COc1cc(OC)c(OC)cc1/C=N/C[C@H]1COc2ccccc2O1 ZINC000002116372 209820204 /nfs/dbraw/zinc/82/02/04/209820204.db2.gz PYMSSXKLRDHDOS-ANKPHQHTSA-N 0 0 343.379 2.971 50 30 biogenic EFEARN N#Cc1cccc(C(=O)NCc2cc(-c3ccc4c(c3)OCO4)on2)c1 ZINC000038754826 213224211 /nfs/dbraw/zinc/22/42/11/213224211.db2.gz CFNHBIDHMHGWEW-UHFFFAOYSA-N 0 0 347.330 2.872 50 30 EFEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015989350 283062899 /nfs/dbraw/zinc/06/28/99/283062899.db2.gz VXVQJUHZEAPXAM-YDZRNGNQSA-N 0 0 341.370 2.726 50 30 EFEARN C=CCOC(=O)N1CCN(c2ccc(Br)cc2)CC1 ZINC000038537493 213214074 /nfs/dbraw/zinc/21/40/74/213214074.db2.gz MTNKHWRTDGQBGE-UHFFFAOYSA-N 0 0 325.206 2.894 50 30 EFEARN NC(=S)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1 ZINC000000565958 209665732 /nfs/dbraw/zinc/66/57/32/209665732.db2.gz FKHFXGQMZHOULG-GIJQJNRQSA-N 0 0 333.800 2.726 50 30 EFEARN N#Cc1nc(-c2cccnc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000035672110 213044963 /nfs/dbraw/zinc/04/49/63/213044963.db2.gz HPVZKKCKFRDODI-UHFFFAOYSA-N 0 0 345.406 2.930 50 30 EFEARN N#Cc1c(N)nc2c(c1-c1cccc(Cn3cccn3)c1)COCC2 ZINC000071745291 215801746 /nfs/dbraw/zinc/80/17/46/215801746.db2.gz LUSHAHYYVSNPOJ-UHFFFAOYSA-N 0 0 331.379 2.520 50 30 EFEARN Cc1nn(CCO)cc1-c1cc(-c2cc(C)cc(C)c2)nc(N)c1C#N ZINC000071764397 215820697 /nfs/dbraw/zinc/82/06/97/215820697.db2.gz SUKNDMDIKVWXHA-UHFFFAOYSA-N 0 0 347.422 2.984 50 30 EFEARN CCn1cc(CN2CCN(c3ncnc4ccccc43)CC2)cc1C#N ZINC000072133837 216022699 /nfs/dbraw/zinc/02/26/99/216022699.db2.gz BASSQVGISSNMAF-UHFFFAOYSA-N 0 0 346.438 2.645 50 30 EFEARN N#Cc1cccnc1N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 ZINC000072161989 216050659 /nfs/dbraw/zinc/05/06/59/216050659.db2.gz HHHOXXXLBIPESR-MRXNPFEDSA-N 0 0 340.814 2.862 50 30 EFEARN C=CCN(CC=C)S(=O)(=O)c1cc(Br)ccc1OC ZINC000031903950 212756495 /nfs/dbraw/zinc/75/64/95/212756495.db2.gz YXLAISPVGBIQMD-UHFFFAOYSA-N 0 0 346.246 2.820 50 30 EFEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Cl)cc2)C1=O ZINC000000314805 209531790 /nfs/dbraw/zinc/53/17/90/209531790.db2.gz FBAKCJCROCEDIB-IBGZPJMESA-N 0 0 339.778 2.780 50 30 EFEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)C=CC2=O)cc1 ZINC000028957540 212646099 /nfs/dbraw/zinc/64/60/99/212646099.db2.gz WOHLJOQUCKRYMC-XCVCLJGOSA-N 0 0 348.314 2.920 50 30 EFEARN CSCCCN1C(=O)CC[C@H]2CN(c3cccc(C#N)n3)CC[C@H]21 ZINC000072473865 216251720 /nfs/dbraw/zinc/25/17/20/216251720.db2.gz WLWRWDQXJIGYML-GOEBONIOSA-N 0 0 344.484 2.524 50 30 EFEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43CO)[C@H]1CC[C@H]2C(N)=O ZINC000257345644 240314344 /nfs/dbraw/zinc/31/43/44/240314344.db2.gz FCKREEZOLFAONZ-OXAWTZHMSA-N 0 0 331.456 2.592 50 30 EFEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)[C@@H](O)CO ZINC000257358958 240314521 /nfs/dbraw/zinc/31/45/21/240314521.db2.gz XNFSGLNHLVHCFT-SVMVYQPLSA-N 0 0 348.483 2.603 50 30 EFEARN CC(C)c1noc([C@H]2CCC[N@H+](Cc3ccc(C#CCO)cc3)C2)n1 ZINC000215908135 241152793 /nfs/dbraw/zinc/15/27/93/241152793.db2.gz MLRMYSNJMKAHSX-SFHVURJKSA-N 0 0 339.439 2.916 50 30 EFEARN C=C(C)COc1ccc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc1 ZINC000217826088 241276973 /nfs/dbraw/zinc/27/69/73/241276973.db2.gz IDYAUXHBOWKLIU-OAHLLOKOSA-N 0 0 343.379 2.616 50 30 biogenic EFEARN Cc1noc(C)c1CN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000218983131 241358213 /nfs/dbraw/zinc/35/82/13/241358213.db2.gz PEJPDNVAMJXBQC-UHFFFAOYSA-N 0 0 326.396 2.686 50 30 EFEARN CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N ZINC000020814431 212174635 /nfs/dbraw/zinc/17/46/35/212174635.db2.gz CBUIVCYBJOKTCZ-UHFFFAOYSA-N 0 0 342.380 2.711 50 30 EFEARN COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(C#N)cnn21 ZINC000020605734 212154182 /nfs/dbraw/zinc/15/41/82/212154182.db2.gz APFWDVWCZICKNV-UHFFFAOYSA-N 0 0 344.277 2.656 50 30 EFEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCCCC2)cc1 ZINC000020367984 212123920 /nfs/dbraw/zinc/12/39/20/212123920.db2.gz DDZUKMVTBXECFJ-VHEBQXMUSA-N 0 0 349.500 2.664 50 30 EFEARN COc1ccccc1NN=C(C(=O)c1ccccc1)N1CCOCC1 ZINC000020274892 212116002 /nfs/dbraw/zinc/11/60/02/212116002.db2.gz SZPBCBXQNBDXMA-VZCXRCSSSA-N 0 0 339.395 2.636 50 30 EFEARN C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(C)cc2)c1=N ZINC000020059823 212098856 /nfs/dbraw/zinc/09/88/56/212098856.db2.gz QGLSSUCRDNQJLE-INIZCTEOSA-N 0 0 337.423 2.857 50 30 EFEARN Cc1ccc(CNC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1 ZINC000020057904 212098914 /nfs/dbraw/zinc/09/89/14/212098914.db2.gz UVRZFBIUCNDPOS-UHFFFAOYSA-N 0 0 337.408 2.571 50 30 EFEARN COc1cccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c1O ZINC000020102653 212100603 /nfs/dbraw/zinc/10/06/03/212100603.db2.gz JLYYXAWEYZAXRF-KGENOOAVSA-N 0 0 339.439 2.861 50 30 EFEARN Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1 ZINC000019882205 212079365 /nfs/dbraw/zinc/07/93/65/212079365.db2.gz RKGDDBZIAUEDAP-DEDYPNTBSA-N 0 0 325.412 2.558 50 30 EFEARN Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1 ZINC000019862946 212077487 /nfs/dbraw/zinc/07/74/87/212077487.db2.gz MXVMCPVLPKFUEG-UHFFFAOYSA-N 0 0 326.400 2.656 50 30 EFEARN Cc1ccc(-c2nnn(C)n2)cc1-n1ccnc1-c1cccc(C#N)c1 ZINC000077440345 216906851 /nfs/dbraw/zinc/90/68/51/216906851.db2.gz WTTTUXRROHJGBL-UHFFFAOYSA-N 0 0 341.378 2.910 50 30 EFEARN C[C@@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)C[C@@H](C)O1 ZINC000019791876 212067839 /nfs/dbraw/zinc/06/78/39/212067839.db2.gz PHBFAWDJEMWJQK-VXGBXAGGSA-N 0 0 333.457 2.546 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019314998 212014277 /nfs/dbraw/zinc/01/42/77/212014277.db2.gz GDKOLLQVTJRYRK-INIZCTEOSA-N 0 0 342.351 2.736 50 30 EFEARN O=S(=O)(N/N=C\c1cccc(O)c1O)c1ccc2ccccc2c1 ZINC000017071509 211952438 /nfs/dbraw/zinc/95/24/38/211952438.db2.gz JHBRHEKBSGQYKF-WQRHYEAKSA-N 0 0 342.376 2.563 50 30 EFEARN CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@H](C#N)C1 ZINC000079061931 217185925 /nfs/dbraw/zinc/18/59/25/217185925.db2.gz INPROUMRGMMTSE-HNNXBMFYSA-N 0 0 345.399 2.768 50 30 EFEARN C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000015074167 211798835 /nfs/dbraw/zinc/79/88/35/211798835.db2.gz VCWCZCANZVXVRI-KRWDZBQOSA-N 0 0 344.430 2.807 50 30 EFEARN Cc1nc(OCC(=O)N2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013729829 211624335 /nfs/dbraw/zinc/62/43/35/211624335.db2.gz ZMYOSXAEADAGLL-UHFFFAOYSA-N 0 0 343.427 2.504 50 30 EFEARN N#Cc1cc2n(n1)CCN(C(=O)c1cc(C3CC3)nc3ccccc31)C2 ZINC000426572998 247291735 /nfs/dbraw/zinc/29/17/35/247291735.db2.gz CTRIEYKIYXQCAM-UHFFFAOYSA-N 0 0 343.390 2.836 50 30 EFEARN C=C(C)CN(CC)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000012747387 211444249 /nfs/dbraw/zinc/44/42/49/211444249.db2.gz FYZGVDXIBGQEKO-UHFFFAOYSA-N 0 0 343.383 2.823 50 30 EFEARN 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ZINC000001813027 462587483 /nfs/dbraw/zinc/58/74/83/462587483.db2.gz GGPXYKYCGRHQFA-RQZCQDPDSA-N 0 0 333.311 2.632 50 30 EFEARN CNc1ccccc1C(=O)N=C(N)Nc1nc(C)c2cc(C)ccc2n1 ZINC000001814224 462588159 /nfs/dbraw/zinc/58/81/59/462588159.db2.gz GXQPJSXRGYLZTA-UHFFFAOYSA-N 0 0 348.410 2.855 50 30 EFEARN O=C(Cc1ccc(F)cc1)NCC#CCN1CCc2ccccc2C1 ZINC000070641614 472500645 /nfs/dbraw/zinc/50/06/45/472500645.db2.gz DEJOMDFGEOKBOV-UHFFFAOYSA-N 0 0 336.410 2.546 50 30 EFEARN COC(=O)c1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)cs1 ZINC000102766873 472591492 /nfs/dbraw/zinc/59/14/92/472591492.db2.gz AFHMDLRWOSMLGW-UHFFFAOYSA-N 0 0 340.408 2.748 50 30 EFEARN O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095475084 473211288 /nfs/dbraw/zinc/21/12/88/473211288.db2.gz ZODBAZQQKUQIDY-CYBMUJFWSA-N 0 0 344.371 2.648 50 30 EFEARN O=C(Cc1cc(F)c(F)cc1F)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095473575 473211676 /nfs/dbraw/zinc/21/16/76/473211676.db2.gz MUNHJVAOSRXPHR-LLVKDONJSA-N 0 0 326.278 2.904 50 30 EFEARN COc1ccc(N2C(O)=CC(=C3C(=O)CC(C)(C)CC3=O)C2O)cc1 ZINC000095481320 473212634 /nfs/dbraw/zinc/21/26/34/473212634.db2.gz MWOLHNMLWYIKEM-CYBMUJFWSA-N 0 0 343.379 2.776 50 30 EFEARN COC(=O)[C@H](C#N)c1cc(Br)c(Cl)cc1[N+](=O)[O-] ZINC000095494773 473213448 /nfs/dbraw/zinc/21/34/48/473213448.db2.gz MDXNPQYBWWSCHR-ZCFIWIBFSA-N 0 0 333.525 2.791 50 30 EFEARN CC(=O)N[C@@H]1CN(c2nc(C)cc(C)c2C#N)C[C@H]1c1ccc(C)o1 ZINC000095503216 473214269 /nfs/dbraw/zinc/21/42/69/473214269.db2.gz SMUUPUROMGVCIS-IAGOWNOFSA-N 0 0 338.411 2.580 50 30 EFEARN Cc1ccc(NC(=O)NCCC(=O)NC2CCCCC2)cc1C#N ZINC000095528038 473220964 /nfs/dbraw/zinc/22/09/64/473220964.db2.gz AEIDPEHNTFMNAD-UHFFFAOYSA-N 0 0 328.416 2.827 50 30 EFEARN N#Cc1cccc(C2CCN(C(=O)CN3CCCCCC3=O)CC2)c1 ZINC000095530982 473221682 /nfs/dbraw/zinc/22/16/82/473221682.db2.gz DXPLPLWIXIBBPY-UHFFFAOYSA-N 0 0 339.439 2.667 50 30 EFEARN CCCCCCCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O ZINC000096018760 473257212 /nfs/dbraw/zinc/25/72/12/473257212.db2.gz 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/nfs/dbraw/zinc/32/09/10/471320910.db2.gz UMMGGEVDZOPWBX-UHFFFAOYSA-N 0 0 339.395 2.887 50 30 EFEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000000078171 471321136 /nfs/dbraw/zinc/32/11/36/471321136.db2.gz MVNCOBIUVBZZKO-MRXNPFEDSA-N 0 0 326.327 2.705 50 30 EFEARN CCOC(=O)C1=C(C)NC(=Cc2cccc(Br)c2)C1=O ZINC000000089773 471322139 /nfs/dbraw/zinc/32/21/39/471322139.db2.gz BTLFOLYMBPNNNA-XYOKQWHBSA-N 0 0 336.185 2.799 50 30 EFEARN CCN1CCN(c2oc(COc3ccccc3C)nc2C#N)CC1 ZINC000000108360 471324537 /nfs/dbraw/zinc/32/45/37/471324537.db2.gz AQBPBLLJTUTQTM-UHFFFAOYSA-N 0 0 326.400 2.576 50 30 EFEARN O=C(c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000000136738 471327317 /nfs/dbraw/zinc/32/73/17/471327317.db2.gz RGGUPOOCOLFWOM-CPNJWEJPSA-N 0 0 339.351 2.818 50 30 EFEARN COc1ccccc1/C=N/N1CCN(c2ccccc2OC)CC1 ZINC000000136635 471327339 /nfs/dbraw/zinc/32/73/39/471327339.db2.gz NDIDLTGZXNWDKI-HMMYKYKNSA-N 0 0 325.412 2.860 50 30 EFEARN O=C(Cn1cnc(Cl)c1Cl)NOC(=O)c1ccc(Cl)cc1 ZINC000000160960 471330467 /nfs/dbraw/zinc/33/04/67/471330467.db2.gz BRAVUBHMUYABCR-UHFFFAOYSA-N 0 0 348.573 2.732 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl ZINC000000196689 471333833 /nfs/dbraw/zinc/33/38/33/471333833.db2.gz KUDASVLKGBNMLE-CYBMUJFWSA-N 0 0 333.771 2.804 50 30 EFEARN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)ccc1O ZINC000000291409 471343321 /nfs/dbraw/zinc/34/33/21/471343321.db2.gz HTBXTNVZKLGPNS-GFCCVEGCSA-N 0 0 341.230 2.537 50 30 EFEARN N#Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1 ZINC000000303744 471344584 /nfs/dbraw/zinc/34/45/84/471344584.db2.gz JOZMHWLTNWKEBD-UHFFFAOYSA-N 0 0 334.301 2.901 50 30 EFEARN N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1 ZINC000000339610 471350029 /nfs/dbraw/zinc/35/00/29/471350029.db2.gz NEXGTUAYMSTULQ-UHFFFAOYSA-N 0 0 327.334 2.799 50 30 EFEARN CCOc1ccc(/N=C/c2cccc(OC)c2OCC(N)=O)cc1 ZINC000000361130 471350599 /nfs/dbraw/zinc/35/05/99/471350599.db2.gz RXKQGGYSNORYDQ-RGVLZGJSSA-N 0 0 328.368 2.709 50 30 EFEARN C=CCc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000000437337 471360058 /nfs/dbraw/zinc/36/00/58/471360058.db2.gz PSPOVSQXQURTCK-LDADJPATSA-N 0 0 330.409 2.742 50 30 EFEARN C=CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1 ZINC000000444044 471361212 /nfs/dbraw/zinc/36/12/12/471361212.db2.gz KTDSAGIJCIJEEC-ZDUSSCGKSA-N 0 0 336.185 2.920 50 30 EFEARN CC(=O)Nc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000452250 471361994 /nfs/dbraw/zinc/36/19/94/471361994.db2.gz BJBRNQULBOIVCH-CPNJWEJPSA-N 0 0 345.424 2.656 50 30 EFEARN O=C(COc1ccc(Br)cc1Cl)Nc1nc[nH]n1 ZINC000000458168 471363674 /nfs/dbraw/zinc/36/36/74/471363674.db2.gz LZGQRXVZWADXJB-UHFFFAOYSA-N 0 0 331.557 2.888 50 30 EFEARN CCOC(=O)C1C(C)=Nc2sc(C#N)c(N)c2[C@H]1c1cccnc1 ZINC000000496234 471366070 /nfs/dbraw/zinc/36/60/70/471366070.db2.gz TYRCWUDKVWDPKG-ZDUSSCGKSA-N 0 0 340.408 2.991 50 30 EFEARN Cc1ccc2[nH]c3c(ncn(/N=C/c4ccc([N+](=O)[O-])cc4)c3=O)c2c1 ZINC000000499697 471366200 /nfs/dbraw/zinc/36/62/00/471366200.db2.gz GUSYTVZAZQINHJ-AWQFTUOYSA-N 0 0 347.334 2.977 50 30 EFEARN O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000499703 471366650 /nfs/dbraw/zinc/36/66/50/471366650.db2.gz YCKBJVJBQJHHGJ-DJKKODMXSA-N 0 0 333.307 2.668 50 30 EFEARN COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1 ZINC000000533045 471368571 /nfs/dbraw/zinc/36/85/71/471368571.db2.gz GGXNZTTXYURTLD-UHFFFAOYSA-N 0 0 337.408 2.831 50 30 EFEARN N#Cc1ccc(CSc2nnc(-c3ccc(F)cc3)n2N)cc1 ZINC000000530183 471368972 /nfs/dbraw/zinc/36/89/72/471368972.db2.gz HGURXKSXUPJGHG-UHFFFAOYSA-N 0 0 325.372 2.962 50 30 EFEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)N1CCOCC1 ZINC000000541250 471370085 /nfs/dbraw/zinc/37/00/85/471370085.db2.gz IAPVZMOBFFPVBV-YBEGLDIGSA-N 0 0 341.319 2.727 50 30 EFEARN C=CCn1c(N)c(C(=O)O[C@H](C)COC)c2nc3ccccc3nc21 ZINC000000551892 471370715 /nfs/dbraw/zinc/37/07/15/471370715.db2.gz JSDWXBIUTOYPTM-LLVKDONJSA-N 0 0 340.383 2.544 50 30 EFEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OC)SC1=S ZINC000000974917 471378302 /nfs/dbraw/zinc/37/83/02/471378302.db2.gz LFKUWSVNIBJVBW-XYOKQWHBSA-N 0 0 336.394 2.991 50 30 EFEARN COc1cc(OC)c([C@@H]2Nc3ccccc3C(=O)N2O)cc1OC ZINC000001015938 471378548 /nfs/dbraw/zinc/37/85/48/471378548.db2.gz YAQYLMZJDJDDNN-MRXNPFEDSA-N 0 0 330.340 2.668 50 30 EFEARN CCOc1cc(C=NN2C(=S)N=NC2c2ccccn2)ccc1O ZINC000001275492 471384222 /nfs/dbraw/zinc/38/42/22/471384222.db2.gz AIRMVKWKDYOSMK-VCHYOVAHSA-N 0 0 341.396 2.615 50 30 EFEARN COc1cccc(C=NN2C(=S)N=NC2c2ccncc2)c1OC ZINC000001299953 471385614 /nfs/dbraw/zinc/38/56/14/471385614.db2.gz WYMKVRPSHDYRMI-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN CN(CCC#N)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002024104 471400130 /nfs/dbraw/zinc/40/01/30/471400130.db2.gz AUICVIVIEGJBBS-UHFFFAOYSA-N 0 0 345.380 2.796 50 30 EFEARN C=CCOc1c(Br)cc(C[NH2+]C[C@H](C)O)cc1OCC ZINC000002178124 471403176 /nfs/dbraw/zinc/40/31/76/471403176.db2.gz YHBPFTMNBAIVOK-NSHDSACASA-N 0 0 344.249 2.883 50 30 EFEARN C=C(C)C(=O)NCCNC(=O)c1cc(Cl)c2ccccc2c1[O-] ZINC000002171645 471403196 /nfs/dbraw/zinc/40/31/96/471403196.db2.gz BAPYSZQSNLENHT-UHFFFAOYSA-N 0 0 332.787 2.621 50 30 EFEARN C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002324540 471405118 /nfs/dbraw/zinc/40/51/18/471405118.db2.gz KVKGUFLSFSSKPY-CQSZACIVSA-N 0 0 336.395 2.956 50 30 EFEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002757592 471419190 /nfs/dbraw/zinc/41/91/90/471419190.db2.gz SRVHFXQSMQPBBD-HNNXBMFYSA-N 0 0 345.355 2.684 50 30 EFEARN Cn1ncc(NC=CC(=O)c2cc(Cl)cc(Cl)c2)c1C(N)=O ZINC000002793801 471421557 /nfs/dbraw/zinc/42/15/57/471421557.db2.gz WLLUITLJKGXAJC-NSCUHMNNSA-N 0 0 339.182 2.634 50 30 EFEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1 ZINC000002882935 471425969 /nfs/dbraw/zinc/42/59/69/471425969.db2.gz ORHMAWCPMBQZLK-UHFFFAOYSA-N 0 0 337.364 2.734 50 30 EFEARN COc1ccccc1OCCOc1ccccc1/C=N/n1cnnc1 ZINC000002873534 471426511 /nfs/dbraw/zinc/42/65/11/471426511.db2.gz QZEGUIUJPDEICR-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN COc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1 ZINC000002878721 471426919 /nfs/dbraw/zinc/42/69/19/471426919.db2.gz MONXRFFFDOMAON-CIAFOILYSA-N 0 0 338.367 2.627 50 30 EFEARN Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(Cl)c1 ZINC000003029833 471432092 /nfs/dbraw/zinc/43/20/92/471432092.db2.gz KBRBGBUHCKJAQG-UHFFFAOYSA-N 0 0 329.787 2.937 50 30 EFEARN O=c1n(C[C@H]2CO2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H]1CO1 ZINC000003122838 471433222 /nfs/dbraw/zinc/43/32/22/471433222.db2.gz VITLEIWKDUORIO-ROUUACIJSA-N 0 0 348.402 2.781 50 30 EFEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000004029908 471459012 /nfs/dbraw/zinc/45/90/12/471459012.db2.gz ODMURDDTNPVMMD-IZYATPJJSA-N 0 0 330.468 2.886 50 30 biogenic EFEARN Cc1cc(N=NCc2ccc(Cl)cc2)nc(N2CCOCC2)n1 ZINC000004854284 471478088 /nfs/dbraw/zinc/47/80/88/471478088.db2.gz GHHXXUDBNBUMOM-WOJGMQOQSA-N 0 0 331.807 2.721 50 30 EFEARN COc1ccccc1N1CCN(/N=C\c2cccc([N+](=O)[O-])c2)CC1 ZINC000005059015 471485806 /nfs/dbraw/zinc/48/58/06/471485806.db2.gz FCRSLESJQWNSRH-RGEXLXHISA-N 0 0 340.383 2.760 50 30 EFEARN N#Cc1c2c(sc1NC(=O)c1cc([N+](=O)[O-])n[nH]1)CCCCC2 ZINC000005396596 471503046 /nfs/dbraw/zinc/50/30/46/471503046.db2.gz UQPUQWXGZKBICU-UHFFFAOYSA-N 0 0 331.357 2.772 50 30 EFEARN Cc1ccc(S(=O)(=O)N/N=C/C2=Cc3ccccc3OC2)cc1 ZINC000005557199 471510760 /nfs/dbraw/zinc/51/07/60/471510760.db2.gz JPZLVZNBMIOZFK-WOJGMQOQSA-N 0 0 328.393 2.735 50 30 EFEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCOCC2)n1 ZINC000005607417 471514209 /nfs/dbraw/zinc/51/42/09/471514209.db2.gz KZRVLKSQISVJHX-UHFFFAOYSA-N 0 0 326.425 2.882 50 30 EFEARN Cc1nc(NC(N)=S)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000005678646 471516302 /nfs/dbraw/zinc/51/63/02/471516302.db2.gz FYGMLLCYSLYVSV-AATRIKPKSA-N 0 0 348.409 2.911 50 30 EFEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1 ZINC000005818324 471522735 /nfs/dbraw/zinc/52/27/35/471522735.db2.gz JTAHKXXTBSKUAH-KRWDZBQOSA-N 0 0 337.375 2.566 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006198690 471535237 /nfs/dbraw/zinc/53/52/37/471535237.db2.gz NRXMEFAPUHIVNK-OAHLLOKOSA-N 0 0 338.319 2.803 50 30 EFEARN O=S(=O)(N/N=C(\c1ccccc1)c1cccnc1)c1ccccc1 ZINC000006337346 471540416 /nfs/dbraw/zinc/54/04/16/471540416.db2.gz YYKWDNYWYUNRRB-CZIZESTLSA-N 0 0 337.404 2.813 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCC)cc1 ZINC000006355272 471542100 /nfs/dbraw/zinc/54/21/00/471542100.db2.gz IOPFRJGAKHTNDJ-HNNXBMFYSA-N 0 0 332.425 2.607 50 30 EFEARN C=CCSc1nnc(NC(=O)[C@H]2COc3ccccc3O2)s1 ZINC000006602673 471553873 /nfs/dbraw/zinc/55/38/73/471553873.db2.gz RIWYYVVAYZAYCS-LLVKDONJSA-N 0 0 335.410 2.595 50 30 EFEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)/C=C/c2ccccc2)n1 ZINC000006669584 471558325 /nfs/dbraw/zinc/55/83/25/471558325.db2.gz PFLOWSKJKOTBFA-CMDGGOBGSA-N 0 0 344.378 2.803 50 30 EFEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccn1 ZINC000006742607 471563973 /nfs/dbraw/zinc/56/39/73/471563973.db2.gz 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C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000015923230 471921171 /nfs/dbraw/zinc/92/11/71/471921171.db2.gz PDJOHLRFTROLDZ-QMMMGPOBSA-N 0 0 333.442 2.593 50 30 EFEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCC)cc1 ZINC000016805183 471950600 /nfs/dbraw/zinc/95/06/00/471950600.db2.gz KOFWZWBMPPMJPC-INIZCTEOSA-N 0 0 346.452 2.997 50 30 EFEARN CC(=O)NC(=O)c1cc2ccccc2o/c1=N\c1cccc(C#N)c1 ZINC000016890409 471952130 /nfs/dbraw/zinc/95/21/30/471952130.db2.gz SOKYWXDJLBECBF-QOCHGBHMSA-N 0 0 331.331 2.813 50 30 EFEARN N#Cc1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)CCCC2 ZINC000017027311 471952741 /nfs/dbraw/zinc/95/27/41/471952741.db2.gz LVLBCJFIWPNXPX-UHFFFAOYSA-N 0 0 332.410 2.577 50 30 EFEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(N)=O ZINC000017072173 471956244 /nfs/dbraw/zinc/95/62/44/471956244.db2.gz VDDYYKXWGZXKEL-UHFFFAOYSA-N 0 0 346.500 2.800 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 ZINC000017159683 471958315 /nfs/dbraw/zinc/95/83/15/471958315.db2.gz 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30 EFEARN C[C@H](C(=O)N(CC#Cc1ccccc1)C1CCCC1)N1CCCC1=O ZINC000055392879 472178708 /nfs/dbraw/zinc/17/87/08/472178708.db2.gz SLMOECWFYJYWES-QGZVFWFLSA-N 0 0 338.451 2.820 50 30 EFEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1 ZINC000028290299 472221880 /nfs/dbraw/zinc/22/18/80/472221880.db2.gz RUBJIDZSCXQWBJ-MRXNPFEDSA-N 0 0 346.452 2.996 50 30 EFEARN CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)ccc2C#N)CC1 ZINC000029753858 472295100 /nfs/dbraw/zinc/29/51/00/472295100.db2.gz KXHIRDUGFMXLKB-UHFFFAOYSA-N 0 0 328.416 2.888 50 30 EFEARN COc1ccc(/C=N\NC(=S)N/N=C\c2ccc(OC)cc2)cc1 ZINC000031858882 472399526 /nfs/dbraw/zinc/39/95/26/472399526.db2.gz IFRJZSUFZHHXKD-ZAORYEFMSA-N 0 0 342.424 2.536 50 30 EFEARN N#CCCn1ncc2c1ncnc2Nc1ccc(N2CCCC2=O)cc1 ZINC000097200067 472476205 /nfs/dbraw/zinc/47/62/05/472476205.db2.gz RKQQKPVMMJHCFP-UHFFFAOYSA-N 0 0 347.382 2.610 50 30 EFEARN CCCCCCCCCCCCOC(=O)C[C@@H]1NCCNC1=O ZINC000097940417 472509316 /nfs/dbraw/zinc/50/93/16/472509316.db2.gz RUKMGTJGNDECEQ-INIZCTEOSA-N 0 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ZINC000065422566 472938476 /nfs/dbraw/zinc/93/84/76/472938476.db2.gz JORVIINBCCFUBW-IBGZPJMESA-N 0 0 349.430 2.885 50 30 EFEARN C#CCN(Cc1ccco1)C(=O)[C@@H]1CC(=O)Nc2ccc(F)cc21 ZINC000065461245 472947517 /nfs/dbraw/zinc/94/75/17/472947517.db2.gz DQXHOXIIIYRRTF-OAHLLOKOSA-N 0 0 326.327 2.507 50 30 EFEARN N#Cc1ccc(NC[C@H]2CCN(c3nccc(C(F)(F)F)n3)C2)nc1 ZINC000065464658 472948754 /nfs/dbraw/zinc/94/87/54/472948754.db2.gz VHMYVXRRJUQAFK-GFCCVEGCSA-N 0 0 348.332 2.700 50 30 EFEARN N#Cc1cccnc1NC[C@@H]1CCN(c2ncnc3ccsc32)C1 ZINC000065474011 472950679 /nfs/dbraw/zinc/95/06/79/472950679.db2.gz UDVCOXIWBUHOSE-LBPRGKRZSA-N 0 0 336.424 2.896 50 30 EFEARN C[C@H](c1nc(C2CC2)no1)N1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065512116 472961873 /nfs/dbraw/zinc/96/18/73/472961873.db2.gz FCANELVTWRYIEO-CHWSQXEVSA-N 0 0 338.415 2.709 50 30 EFEARN Cn1c(CN2CC[C@H](CNc3ncccc3C#N)C2)nc2ccccc21 ZINC000065512176 472962160 /nfs/dbraw/zinc/96/21/60/472962160.db2.gz QOMYOMSMEZTTII-OAHLLOKOSA-N 0 0 346.438 2.774 50 30 EFEARN COc1ccc([C@@H](C#N)C(=O)c2cc3c(c(OC)c2)OCO3)cc1 ZINC000066089822 473044676 /nfs/dbraw/zinc/04/46/76/473044676.db2.gz KJYNNLFVAYHMAZ-CQSZACIVSA-N 0 0 325.320 2.923 50 30 EFEARN Cn1cc(CC[N@H+](C)[C@@H](C(=O)[O-])c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000095388818 473194724 /nfs/dbraw/zinc/19/47/24/473194724.db2.gz YZBIJEHALLRFNG-QGZVFWFLSA-N 0 0 340.427 2.521 50 30 EFEARN C[C@@H](c1nc(C2CC2)no1)N1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000222203208 474165757 /nfs/dbraw/zinc/16/57/57/474165757.db2.gz FCANELVTWRYIEO-STQMWFEESA-N 0 0 338.415 2.709 50 30 EFEARN C[C@H](c1nc(C2CC2)no1)N1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000222203262 474166762 /nfs/dbraw/zinc/16/67/62/474166762.db2.gz FCANELVTWRYIEO-OLZOCXBDSA-N 0 0 338.415 2.709 50 30 EFEARN Cn1ccc2ccc(CN3CCN(c4ncccc4C#N)CC3)cc21 ZINC000223633364 474188547 /nfs/dbraw/zinc/18/85/47/474188547.db2.gz USTKUEPCYDLKDZ-UHFFFAOYSA-N 0 0 331.423 2.767 50 30 EFEARN C=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)c2ccccc2)c1C ZINC000230215704 474258925 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CC[C@@H](NC(=O)C1(C#N)CCOCC1)c1nc2cc(C)ccc2[nH]1 ZINC000299783080 476154433 /nfs/dbraw/zinc/15/44/33/476154433.db2.gz NVAIHYZINCSOTK-CYBMUJFWSA-N 0 0 326.400 2.759 50 30 EFEARN N#Cc1cccc(N2CCC3(C[C@@H](c4ccccc4)C(=O)N3)CC2)n1 ZINC000426533844 477717409 /nfs/dbraw/zinc/71/74/09/477717409.db2.gz TZYBXTLSWFKVJL-KRWDZBQOSA-N 0 0 332.407 2.596 50 30 EFEARN N#C[C@H]1CCCN(C(=O)Nc2cnn(Cc3ccccc3F)c2)C1 ZINC000426661215 477734690 /nfs/dbraw/zinc/73/46/90/477734690.db2.gz IXPZIKSSUGCLJX-CYBMUJFWSA-N 0 0 327.363 2.838 50 30 EFEARN C[C@@H](CC#Cc1cccnc1)OC(=O)CN1CCCCCCC1=O ZINC000585136110 479296842 /nfs/dbraw/zinc/29/68/42/479296842.db2.gz QTNLIVSMYSYJNX-INIZCTEOSA-N 0 0 328.412 2.548 50 30 EFEARN Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1 ZINC000585145618 479300103 /nfs/dbraw/zinc/30/01/03/479300103.db2.gz FKOPRCWKUXSNTK-UHFFFAOYSA-N 0 0 330.771 2.977 50 30 EFEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)NCc3ccccc3)C2)c1 ZINC000575611705 479454313 /nfs/dbraw/zinc/45/43/13/479454313.db2.gz 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ZINC000004390482 526474887 /nfs/dbraw/zinc/47/48/87/526474887.db2.gz KZBFSGIIZJFSPM-UHFFFAOYSA-N 0 0 343.261 2.667 50 30 EFEARN N#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000020638265 526505130 /nfs/dbraw/zinc/50/51/30/526505130.db2.gz FJUSMEHWDPJRAK-FQEVSTJZSA-N 0 0 333.435 2.681 50 30 EFEARN C=CCS(=O)(=O)NCc1cccnc1Oc1ccc(F)cc1F ZINC000011938062 526977817 /nfs/dbraw/zinc/97/78/17/526977817.db2.gz XEKATBJCZIPFHI-UHFFFAOYSA-N 0 0 340.351 2.758 50 30 EFEARN O=[N+]([O-])c1cccc(/C=N/NC(=S)NCCc2ccccc2)c1 ZINC000004194378 527385099 /nfs/dbraw/zinc/38/50/99/527385099.db2.gz JZJQAKBWSZFDHE-LDADJPATSA-N 0 0 328.397 2.636 50 30 EFEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1)c1ccccc1 ZINC000004815963 527672045 /nfs/dbraw/zinc/67/20/45/527672045.db2.gz SIGRKHFIAKDQIG-QGZVFWFLSA-N 0 0 337.375 2.647 50 30 EFEARN N#Cc1c(F)cc(CNC(=O)Nc2cnc(C3CC3)nc2)cc1F ZINC000685943164 550197174 /nfs/dbraw/zinc/19/71/74/550197174.db2.gz FKRRHFZGMANXGK-UHFFFAOYSA-N 0 0 329.310 2.826 50 30 EFEARN C#CC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 ZINC000685943248 550197677 /nfs/dbraw/zinc/19/76/77/550197677.db2.gz HZWVMZGURNIRRK-UHFFFAOYSA-N 0 0 327.428 2.669 50 30 EFEARN C=CCC(O)(CC=C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc21 ZINC000820449652 1264777325 /nfs/dbraw/zinc/77/73/25/1264777325.db2.gz ZELFJXXEZPBBLW-UHFFFAOYSA-N 0 0 330.359 2.693 50 30 EFEARN OCC#Cc1csc(CN2CCO[C@@H](c3ccc(F)cc3)C2)c1 ZINC000828644541 1267856763 /nfs/dbraw/zinc/85/67/63/1267856763.db2.gz AXCMDCIVFVATPC-GOSISDBHSA-N 0 0 331.412 2.805 50 30 EFEARN C=CCN(C(=O)c1cccc2cc(C)oc21)[C@@H]1CCS(=O)(=O)C1 ZINC000952873093 1284898202 /nfs/dbraw/zinc/89/82/02/1284898202.db2.gz GCLNSHKICZNEIO-CQSZACIVSA-N 0 0 333.409 2.557 50 30 EFEARN C=CCN1C[C@H](C(=O)Nc2ccc(C)c(NC(=O)CC)c2)CCC1=O ZINC000952961210 1284916821 /nfs/dbraw/zinc/91/68/21/1284916821.db2.gz YCIKARWJAHQYSX-CQSZACIVSA-N 0 0 343.427 2.707 50 30 EFEARN C=CCN(Cc1cccc(OC)c1)C(=O)CCN1CCCCC1=O ZINC000952960921 1284917378 /nfs/dbraw/zinc/91/73/78/1284917378.db2.gz KCXCODZVVOYIAA-UHFFFAOYSA-N 0 0 330.428 2.612 50 30 EFEARN C=CCN1C[C@@H](C)N(C(=O)CCn2cnc3ccccc32)C[C@H]1C ZINC000952961164 1284917821 /nfs/dbraw/zinc/91/78/21/1284917821.db2.gz QJDNPDHSXVYQSL-HZPDHXFCSA-N 0 0 326.444 2.534 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)N(CC2CCC2)C[C@@H]2CCCO2)o1 ZINC000952976762 1284951782 /nfs/dbraw/zinc/95/17/82/1284951782.db2.gz ONPOSBRUDDZDID-KRWDZBQOSA-N 0 0 345.439 2.823 50 30 EFEARN CC(C)(O)C#Cc1ccc(C(=O)NCCn2ccc3ccccc32)o1 ZINC000952967348 1284963406 /nfs/dbraw/zinc/96/34/06/1284963406.db2.gz ZOTZRGRVEIVFLP-UHFFFAOYSA-N 0 0 336.391 2.787 50 30 EFEARN CN(Cc1cccc2cnccc21)S(=O)(=O)c1cccc(C#N)c1 ZINC000952967944 1284964681 /nfs/dbraw/zinc/96/46/81/1284964681.db2.gz JAQLBRYXBLNLCN-UHFFFAOYSA-N 0 0 337.404 2.927 50 30 EFEARN C[N@H+](CC1CCOCC1)[C@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095388821 1292103306 /nfs/dbraw/zinc/10/33/06/1292103306.db2.gz UTIYWGJXWNTMTN-KRWDZBQOSA-N 0 0 330.428 2.972 50 30 EFEARN C=CCN1C[C@@H](C)N(C(=O)CC(=O)Nc2cccc(C)c2C)C[C@H]1C ZINC001506398932 1405750915 /nfs/dbraw/zinc/75/09/15/1405750915.db2.gz IABIDVRBXDQZHA-HZPDHXFCSA-N 0 0 343.471 2.739 50 30 EFEARN Cc1ncsc1CCN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC001506405318 1405753200 /nfs/dbraw/zinc/75/32/00/1405753200.db2.gz ZGCJVLZNZYZDPO-UHFFFAOYSA-N 0 0 342.464 2.889 50 30 EFEARN Cc1cc([C@H]2CCCN2C(=O)c2ccc(C#CC(C)(C)O)o2)on1 ZINC001506405603 1405753253 /nfs/dbraw/zinc/75/32/53/1405753253.db2.gz AOSYSWUNNYSZND-CQSZACIVSA-N 0 0 328.368 2.676 50 30 EFEARN Cc1nc(CCCNC(=O)c2ccc(C#CC(C)(C)O)o2)sc1C ZINC001506421905 1405761864 /nfs/dbraw/zinc/76/18/64/1405761864.db2.gz KOJSNFUWWNQMHJ-UHFFFAOYSA-N 0 0 346.452 2.838 50 30 EFEARN N#Cc1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1 ZINC000051315237 214087321 /nfs/dbraw/zinc/08/73/21/214087321.db2.gz AQGWQISSNDXGII-UHFFFAOYSA-N 0 0 349.302 2.694 50 30 EFEARN C=CCOc1ccc(C(=O)NCCc2c(C)n[nH]c2C)cc1OCC ZINC000055269490 214297583 /nfs/dbraw/zinc/29/75/83/214297583.db2.gz LPTTVJXASPUNLI-UHFFFAOYSA-N 0 0 343.427 2.963 50 30 EFEARN CCCN(CC#Cc1ccccc1)C(=O)c1cnn2cc(C)cnc12 ZINC000055342684 214310443 /nfs/dbraw/zinc/31/04/43/214310443.db2.gz XVVHKZXZMQBXHT-UHFFFAOYSA-N 0 0 332.407 2.942 50 30 EFEARN N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2Cl)cc1 ZINC000057471959 214430815 /nfs/dbraw/zinc/43/08/15/214430815.db2.gz RFUBZGFDVNJKFS-UHFFFAOYSA-N 0 0 346.745 2.824 50 30 EFEARN CC(C)(C)c1ccc(C(=O)Oc2ccc(C=NNC(=N)N)cc2)cc1 ZINC000004673521 210243044 /nfs/dbraw/zinc/24/30/44/210243044.db2.gz PPNVBEPWLZAGPX-WSDLNYQXSA-N 0 0 338.411 2.811 50 30 EFEARN C=CCN1c2ccccc2N(C(C)=O)[C@@H]2C(C(=O)OCC)=C(C)O[C@H]21 ZINC000004624350 210233940 /nfs/dbraw/zinc/23/39/40/210233940.db2.gz NHLLPDYCNTXYSA-QZTJIDSGSA-N 0 0 342.395 2.608 50 30 EFEARN CSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1C(=O)CCCC1=N2 ZINC000006677821 295690136 /nfs/dbraw/zinc/69/01/36/295690136.db2.gz NYIIYQOGHPLTPP-CQSZACIVSA-N 0 0 328.397 2.728 50 30 EFEARN CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 ZINC000060555197 214643592 /nfs/dbraw/zinc/64/35/92/214643592.db2.gz BQWIAFXLZDVFHH-UHFFFAOYSA-N 0 0 329.400 2.688 50 30 EFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(O)c1 ZINC000100506273 219101323 /nfs/dbraw/zinc/10/13/23/219101323.db2.gz BADMFIGZWYVFLU-QGZVFWFLSA-N 0 0 327.380 2.923 50 30 EFEARN COc1ccc2c(c1)O/C(=C\c1cccc(OS(C)(=O)=O)c1)C2=O ZINC000004478776 210197948 /nfs/dbraw/zinc/19/79/48/210197948.db2.gz WMCOATQWOOOKBW-SXGWCWSVSA-N 0 0 346.360 2.650 50 30 EFEARN C[C@@H](Oc1ccccc1F)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912199 219111253 /nfs/dbraw/zinc/11/12/53/219111253.db2.gz QMRAMGREYWZEKN-VURRPDKYSA-N 0 0 328.351 2.625 50 30 EFEARN CCOC(=O)[C@H](NC=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000100937693 219112184 /nfs/dbraw/zinc/11/21/84/219112184.db2.gz HEABORBHPZNNJQ-QGZVFWFLSA-N 0 0 335.359 2.844 50 30 EFEARN C#CCOC(=O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004247094 210151203 /nfs/dbraw/zinc/15/12/03/210151203.db2.gz KBEOIFILQGDNIR-UHFFFAOYSA-N 0 0 335.316 2.652 50 30 EFEARN CC(C)(O)C#Cc1ccc([C@H]2CC(=O)Nc3c2cnn3CC2CC2)cc1 ZINC000065385213 214883804 /nfs/dbraw/zinc/88/38/04/214883804.db2.gz UFVUFCURFFDVGE-QGZVFWFLSA-N 0 0 349.434 2.890 50 30 EFEARN N#Cc1cc2n(n1)CCCN(C(=O)c1scc3c1CCCC3)C2 ZINC000065403243 214893403 /nfs/dbraw/zinc/89/34/03/214893403.db2.gz YWGNWQJWTRULEQ-UHFFFAOYSA-N 0 0 326.425 2.741 50 30 EFEARN O=c1c(/C=N/NC(=S)NC2CCCCC2)coc2ccccc12 ZINC000004210316 210145949 /nfs/dbraw/zinc/14/59/49/210145949.db2.gz SEOUBZXVLCMBLW-VCHYOVAHSA-N 0 0 329.425 2.924 50 30 EFEARN CNC(=S)N/N=C/c1cccc(OCCOc2ccc(C)cc2)c1 ZINC000004196552 210143720 /nfs/dbraw/zinc/14/37/20/210143720.db2.gz VOHCTAGNZUZHKQ-DEDYPNTBSA-N 0 0 343.452 2.881 50 30 EFEARN C=CCn1c(SCC(=O)OCC)nnc1-c1ccccc1OC ZINC000004196885 210143632 /nfs/dbraw/zinc/14/36/32/210143632.db2.gz CPKSJHGQPPUIPI-UHFFFAOYSA-N 0 0 333.413 2.795 50 30 EFEARN N#Cc1cccnc1NC[C@@H]1CCN(c2nccc(C(F)(F)F)n2)C1 ZINC000065474017 214924548 /nfs/dbraw/zinc/92/45/48/214924548.db2.gz RDQXETSFEJIVTP-NSHDSACASA-N 0 0 348.332 2.700 50 30 EFEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC)cc1 ZINC000004113533 210123250 /nfs/dbraw/zinc/12/32/50/210123250.db2.gz BGUNCDJDWLHIPF-INIZCTEOSA-N 0 0 330.384 2.833 50 30 EFEARN COc1ccc(CC(=O)C=C2NCCc3cc4c(cc32)OCO4)cc1 ZINC000004090355 210118123 /nfs/dbraw/zinc/11/81/23/210118123.db2.gz XLMJVOOUQUOYBO-ZDLGFXPLSA-N 0 0 337.375 2.722 50 30 biogenic EFEARN N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1 ZINC000003319232 210005885 /nfs/dbraw/zinc/00/58/85/210005885.db2.gz SVMKSJQCSRLCDG-UHFFFAOYSA-N 0 0 328.755 2.685 50 30 EFEARN N#Cc1c2c(sc1NC(=O)[C@H]1COc3ccccc3O1)CCC2 ZINC000003269143 209993928 /nfs/dbraw/zinc/99/39/28/209993928.db2.gz RCCMUTOYWJGTIQ-CQSZACIVSA-N 0 0 326.377 2.887 50 30 EFEARN Cc1ncc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)n1C ZINC000067643691 215172534 /nfs/dbraw/zinc/17/25/34/215172534.db2.gz MDEOBRWRSXTDMH-UHFFFAOYSA-N 0 0 333.351 2.640 50 30 EFEARN Cc1nn(CCO)cc1-c1cc(-c2ccc(C)c(C)c2)nc(N)c1C#N ZINC000067713447 215191708 /nfs/dbraw/zinc/19/17/08/215191708.db2.gz FHUXZVJJSMAANE-UHFFFAOYSA-N 0 0 347.422 2.984 50 30 EFEARN CC(C)c1cc(-c2cnc(NC[C@@H]3CCCO3)nc2)c(C#N)c(N)n1 ZINC000067846656 215228347 /nfs/dbraw/zinc/22/83/47/215228347.db2.gz SEWXDSFPPAFNPN-ZDUSSCGKSA-N 0 0 338.415 2.707 50 30 EFEARN Cc1cc(C)n(NC(=O)C=C2C(=O)CCC2c2cccs2)c(=O)c1 ZINC000067851272 215231562 /nfs/dbraw/zinc/23/15/62/215231562.db2.gz VYWLQTNBCGXKQD-UHFFFAOYSA-N 0 0 342.420 2.804 50 30 EFEARN COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N ZINC000002846060 209926193 /nfs/dbraw/zinc/92/61/93/209926193.db2.gz GUCGESLUKBUHEX-UHFFFAOYSA-N 0 0 348.453 2.904 50 30 EFEARN COc1ccc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)c(OC)c1 ZINC000067934791 215252825 /nfs/dbraw/zinc/25/28/25/215252825.db2.gz GHERKDAUQAFRSL-UHFFFAOYSA-N 0 0 349.394 2.929 50 30 EFEARN COc1cccc(CC2(CO)CCN(c3cccc(C#N)n3)CC2)c1 ZINC000067946316 215256572 /nfs/dbraw/zinc/25/65/72/215256572.db2.gz LHJFMQROQGCODT-UHFFFAOYSA-N 0 0 337.423 2.783 50 30 EFEARN Cc1nn(CCO)cc1-c1c(C)c(-c2ccc(C)cc2)nc(N)c1C#N ZINC000067982031 215266542 /nfs/dbraw/zinc/26/65/42/215266542.db2.gz LZNLXQVWZVMBID-UHFFFAOYSA-N 0 0 347.422 2.984 50 30 EFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccccc2F)cc1 ZINC000104102494 219346779 /nfs/dbraw/zinc/34/67/79/219346779.db2.gz PQSDDBYIFNGOFR-IBOXJLQUSA-N 0 0 341.338 2.886 50 30 EFEARN CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000104145678 219353367 /nfs/dbraw/zinc/35/33/67/219353367.db2.gz XDRZDEYKQNDOAD-IDTYTIONSA-N 0 0 338.319 2.646 50 30 EFEARN COC(=O)C1C(C)=Nc2sc(C#N)c(N)c2[C@@H]1c1ccncc1 ZINC000009341227 290924825 /nfs/dbraw/zinc/92/48/25/290924825.db2.gz YGRBIADPUPPQEV-GFCCVEGCSA-N 0 0 326.381 2.601 50 30 EFEARN N#Cc1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 ZINC000000390224 283076825 /nfs/dbraw/zinc/07/68/25/283076825.db2.gz ULAAHIVDDHFWPT-UHFFFAOYSA-N 0 0 329.319 2.756 50 30 EFEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O ZINC000000490939 209633449 /nfs/dbraw/zinc/63/34/49/209633449.db2.gz CDZGZLUYYKJCCO-MFOYZWKCSA-N 0 0 340.331 2.863 50 30 biogenic EFEARN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OC)C1=O ZINC000000479368 209627066 /nfs/dbraw/zinc/62/70/66/209627066.db2.gz WTOUAJPEJDCGPA-DHZHZOJOSA-N 0 0 337.173 2.536 50 30 EFEARN N#Cc1ccc([C@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1 ZINC000036356935 213088813 /nfs/dbraw/zinc/08/88/13/213088813.db2.gz VLHJHRBLRDYNOS-CYBMUJFWSA-N 0 0 340.408 2.975 50 30 EFEARN COc1cc(/C=N/N2C(=O)C[C@H]2c2ccccc2)cc(OC)c1O ZINC000071282783 215751626 /nfs/dbraw/zinc/75/16/26/215751626.db2.gz VUNZPNGXWQFRPJ-YRIIZNAFSA-N 0 0 326.352 2.717 50 30 EFEARN C=CCn1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)c(C)n1 ZINC000071589626 215787991 /nfs/dbraw/zinc/78/79/91/215787991.db2.gz ODGXAFMDMCFUJS-UHFFFAOYSA-N 0 0 333.399 2.602 50 30 EFEARN CCN(CC)C(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 ZINC000032101079 212789714 /nfs/dbraw/zinc/78/97/14/212789714.db2.gz GHLWNAJAJNHMSW-UHFFFAOYSA-N 0 0 339.395 2.949 50 30 EFEARN N#Cc1cccc(N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)n1 ZINC000072153510 216041709 /nfs/dbraw/zinc/04/17/09/216041709.db2.gz MISKCELIOAPMEO-INIZCTEOSA-N 0 0 336.395 2.805 50 30 EFEARN N#Cc1cccc(N[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)n1 ZINC000072161768 216050594 /nfs/dbraw/zinc/05/05/94/216050594.db2.gz SBVHMFABDAWONC-AWEZNQCLSA-N 0 0 326.787 2.820 50 30 EFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000000302971 209524553 /nfs/dbraw/zinc/52/45/53/209524553.db2.gz HSHVYJALVNQOEP-OAQYLSRUSA-N 0 0 349.386 2.526 50 30 EFEARN COc1ccc(/C=N/n2cnc3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000000184936 209471765 /nfs/dbraw/zinc/47/17/65/209471765.db2.gz AXIVFNHKJQUCHG-UFFVCSGVSA-N 0 0 348.362 2.777 50 30 EFEARN COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N ZINC000000092809 209414622 /nfs/dbraw/zinc/41/46/22/209414622.db2.gz LQLIKDGHYQKOID-UHFFFAOYSA-N 0 0 341.436 2.817 50 30 EFEARN N#Cc1cc2c(nc1N[C@H]1CCCN(c3ncccn3)C1)CCCC2 ZINC000072423450 216213100 /nfs/dbraw/zinc/21/31/00/216213100.db2.gz HHSFXHOFOXNYRK-INIZCTEOSA-N 0 0 334.427 2.703 50 30 EFEARN C=CCOc1ccc(C(=O)Oc2cc(=O)n3cccc(C)c3n2)cc1 ZINC000072427450 216217038 /nfs/dbraw/zinc/21/70/38/216217038.db2.gz ZQGHJBCPTOONEE-UHFFFAOYSA-N 0 0 336.347 2.787 50 30 EFEARN Cc1c(/N=C/c2ccc([N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C ZINC000000068730 209399690 /nfs/dbraw/zinc/39/96/90/209399690.db2.gz YVLDMVLGMJEZAQ-LICLKQGHSA-N 0 0 326.312 2.736 50 30 EFEARN C(=N/c1nnc2n(/N=C/c3cccs3)cnn12)\c1cccs1 ZINC000000062595 209396270 /nfs/dbraw/zinc/39/62/70/209396270.db2.gz YSLCTTBJVSORIP-IROCBMIISA-N 0 0 327.398 2.682 50 30 EFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F ZINC000000061401 209394202 /nfs/dbraw/zinc/39/42/02/209394202.db2.gz CXDPJJZZJYBCJT-AWEZNQCLSA-N 0 0 331.343 2.680 50 30 EFEARN CSc1nc(N)nc(SCC(=O)c2ccc(F)cc2)c1C#N ZINC000000049869 209390391 /nfs/dbraw/zinc/39/03/91/209390391.db2.gz NKIDVLODGAKIJW-UHFFFAOYSA-N 0 0 334.401 2.766 50 30 EFEARN COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])c1 ZINC000000051877 209390182 /nfs/dbraw/zinc/39/01/82/209390182.db2.gz VXNWDCQJJOAQAJ-AWEZNQCLSA-N 0 0 344.367 2.857 50 30 EFEARN Cc1nn2c(nc(C)cc2N2CCN(c3cccc(C#N)c3)CC2)c1C ZINC000072473654 216250624 /nfs/dbraw/zinc/25/06/24/216250624.db2.gz RXGFHEGDDMAGKS-UHFFFAOYSA-N 0 0 346.438 2.853 50 30 EFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1 ZINC000016527355 291301877 /nfs/dbraw/zinc/30/18/77/291301877.db2.gz CGHDKDJSZUBWGM-BCQZVRRWSA-N 0 0 347.798 2.596 50 30 EFEARN COc1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3ncnn32)c(OC)c1 ZINC000022608031 212309973 /nfs/dbraw/zinc/30/99/73/212309973.db2.gz PHGUCKHXFCGNES-BTDLBPIBSA-N 0 0 340.383 2.563 50 30 EFEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257356762 240312658 /nfs/dbraw/zinc/31/26/58/240312658.db2.gz KDHBHXVDYRGRDL-OHHIDYDXSA-N 0 0 346.467 2.665 50 30 EFEARN N#Cc1cccc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 ZINC000206749393 241049264 /nfs/dbraw/zinc/04/92/64/241049264.db2.gz OPXRPFWQWQZESK-UHFFFAOYSA-N 0 0 345.362 2.697 50 30 EFEARN C=C(C)COc1ccc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc1 ZINC000217826025 241276868 /nfs/dbraw/zinc/27/68/68/241276868.db2.gz IDYAUXHBOWKLIU-HNNXBMFYSA-N 0 0 343.379 2.616 50 30 biogenic EFEARN CN(C)c1ccc([C@H](C#N)N2C[C@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 ZINC000217404457 241248223 /nfs/dbraw/zinc/24/82/23/241248223.db2.gz NRSULNRVANKMOG-VPWXQRGCSA-N 0 0 348.450 2.598 50 30 biogenic EFEARN Nc1c(-c2nc(-c3ccccc3)cs2)c(O)cn1-c1nccs1 ZINC000218526141 241328656 /nfs/dbraw/zinc/32/86/56/241328656.db2.gz IHUZFRPEBQXHNE-UHFFFAOYSA-N 0 0 340.433 2.983 50 30 EFEARN COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1cccc(C#N)c1 ZINC000218006166 241290901 /nfs/dbraw/zinc/29/09/01/241290901.db2.gz XDOKSZGRGQIOIM-HXUWFJFHSA-N 0 0 336.391 2.521 50 30 EFEARN CC(C)c1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2 ZINC000020573341 212148522 /nfs/dbraw/zinc/14/85/22/212148522.db2.gz OFCQOIRBKLQPAK-UHFFFAOYSA-N 0 0 328.460 2.700 50 30 EFEARN Cc1ccc(C#N)c(-c2cccc(-c3ccn(CC(=O)N(C)C)n3)c2)n1 ZINC000020535997 212144419 /nfs/dbraw/zinc/14/44/19/212144419.db2.gz GLHFGOKFKHONSS-UHFFFAOYSA-N 0 0 345.406 2.880 50 30 EFEARN N#Cc1ccccc1NC(=O)c1ncn(-c2ccc(F)c(F)c2)n1 ZINC000252502841 243825453 /nfs/dbraw/zinc/82/54/53/243825453.db2.gz UUTUGAPOGIURHT-UHFFFAOYSA-N 0 0 325.278 2.669 50 30 EFEARN C=CCn1c2ccccc2n(C[C@@H](O)COc2ccc(C)cc2)c1=N ZINC000020059826 212099081 /nfs/dbraw/zinc/09/90/81/212099081.db2.gz QGLSSUCRDNQJLE-MRXNPFEDSA-N 0 0 337.423 2.857 50 30 EFEARN C=CCn1c2ccccc2n(C[C@@H](O)COc2ccccc2C)c1=N ZINC000020059830 212098915 /nfs/dbraw/zinc/09/89/15/212098915.db2.gz XHOHIUNCEXSFGW-MRXNPFEDSA-N 0 0 337.423 2.857 50 30 EFEARN C=CCn1c2ccccc2n(C[C@H](O)COc2cccc(C)c2)c1=N ZINC000020059832 212098918 /nfs/dbraw/zinc/09/89/18/212098918.db2.gz HSNDAGKXFODJQF-INIZCTEOSA-N 0 0 337.423 2.857 50 30 EFEARN C=CCN[C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000019315522 212014374 /nfs/dbraw/zinc/01/43/74/212014374.db2.gz MVZLSDVNNNRZRJ-GFCCVEGCSA-N 0 0 337.634 2.897 50 30 EFEARN CC(C)(C(=O)N1CCN(c2ccccc2C#N)C(=O)C1)c1ccccc1 ZINC000082166658 217482268 /nfs/dbraw/zinc/48/22/68/217482268.db2.gz QCFIPWADHNNEEP-UHFFFAOYSA-N 0 0 347.418 2.711 50 30 EFEARN CCOc1ccccc1NC(=NC(C)=O)Nc1nc(C)cc(C)n1 ZINC000013381816 211552572 /nfs/dbraw/zinc/55/25/72/211552572.db2.gz QTYCBKHVAWOSJP-UHFFFAOYSA-N 0 0 327.388 2.919 50 30 EFEARN C=C(C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000012584028 211416559 /nfs/dbraw/zinc/41/65/59/211416559.db2.gz IPGSHTMAKVYKBU-UHFFFAOYSA-N 0 0 342.439 2.772 50 30 EFEARN C=CCn1c(SCC(N)=O)nnc1-c1csc2ccccc21 ZINC000012379117 211360833 /nfs/dbraw/zinc/36/08/33/211360833.db2.gz CJCJGHAQSCUGPJ-UHFFFAOYSA-N 0 0 330.438 2.923 50 30 EFEARN COc1cc(OC)cc(C2=NC(=NNc3ccc(F)cc3)C(=O)O2)c1 ZINC000012418269 211374587 /nfs/dbraw/zinc/37/45/87/211374587.db2.gz WXXSOYBDQQKLHU-QNGOZBTKSA-N 0 0 343.314 2.572 50 30 EFEARN Cc1csc(C2=C(N)N([C@@H](C)CCc3ccccc3)CC2=O)n1 ZINC000012322904 211347386 /nfs/dbraw/zinc/34/73/86/211347386.db2.gz WDQMLTPFNNWPBY-ZDUSSCGKSA-N 0 0 327.453 2.985 50 30 EFEARN COc1ccc([C@H]2Nc3nonc3N=C3CCCC(=O)C32)cc1OC ZINC000012321737 211346037 /nfs/dbraw/zinc/34/60/37/211346037.db2.gz CHNOTAYMEGRUAW-OAHLLOKOSA-N 0 0 342.355 2.673 50 30 EFEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)O1 ZINC000012308703 211341905 /nfs/dbraw/zinc/34/19/05/211341905.db2.gz OCPCMABVQJVCGI-OAHLLOKOSA-N 0 0 328.412 2.741 50 30 EFEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](Nc3ccccc3)C2)O1 ZINC000012308704 211341491 /nfs/dbraw/zinc/34/14/91/211341491.db2.gz OCPCMABVQJVCGI-HNNXBMFYSA-N 0 0 328.412 2.741 50 30 EFEARN N#Cc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O ZINC000091526819 218018071 /nfs/dbraw/zinc/01/80/71/218018071.db2.gz JLMVXUVPEFCRSA-UHFFFAOYSA-N 0 0 346.390 2.597 50 30 EFEARN CC(C)[C@@H](C(N)=O)n1cc(-c2ccc(-c3ccccc3C#N)o2)nn1 ZINC000091586591 218026004 /nfs/dbraw/zinc/02/60/04/218026004.db2.gz UROZYRRLVQAIIZ-KRWDZBQOSA-N 0 0 335.367 2.759 50 30 EFEARN C=CCc1cc(C(=O)N2CC[C@]3(C2)CCCN(C)C3=O)ccc1OC ZINC000091665255 218044454 /nfs/dbraw/zinc/04/44/54/218044454.db2.gz KPZHVOVTLHGVPY-FQEVSTJZSA-N 0 0 342.439 2.508 50 30 EFEARN N#Cc1ccsc1NC(=O)CCCS(=O)(=O)c1ccccc1 ZINC000010218359 211154031 /nfs/dbraw/zinc/15/40/31/211154031.db2.gz ZLQGXPBLUVQJOG-UHFFFAOYSA-N 0 0 334.422 2.812 50 30 EFEARN C=CCNC(=O)Cc1csc(NC(=O)Nc2cccc(C)c2)n1 ZINC000009784678 211124434 /nfs/dbraw/zinc/12/44/34/211124434.db2.gz RRTHXFGSLVHBKC-UHFFFAOYSA-N 0 0 330.413 2.940 50 30 EFEARN CCCCCC[C@H](C)NC(=O)COCC(=O)Nc1ccc(C#N)cc1 ZINC000009805675 211123559 /nfs/dbraw/zinc/12/35/59/211123559.db2.gz CXRQPMHIUIAPFJ-HNNXBMFYSA-N 0 0 345.443 2.988 50 30 EFEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@H]1CCCO1 ZINC000009486344 211091163 /nfs/dbraw/zinc/09/11/63/211091163.db2.gz RTLZWORCJLWCGJ-CYBMUJFWSA-N 0 0 341.436 2.501 50 30 EFEARN CCOc1ccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc1 ZINC000009243156 211058861 /nfs/dbraw/zinc/05/88/61/211058861.db2.gz JTCBSPQENOPSPE-CXUHLZMHSA-N 0 0 328.401 2.546 50 30 EFEARN CCn1cc(CN(CCOC)C(=O)Nc2ccc(C)c(C#N)c2)cn1 ZINC000096163187 218638965 /nfs/dbraw/zinc/63/89/65/218638965.db2.gz QCKQLNHKQDUDLH-UHFFFAOYSA-N 0 0 341.415 2.764 50 30 EFEARN COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2F)c1 ZINC000006304655 210614574 /nfs/dbraw/zinc/61/45/74/210614574.db2.gz RYWVBZCGNOTZNO-OAHLLOKOSA-N 0 0 327.311 2.700 50 30 EFEARN O=S(=O)(N/N=C1/C[C@H]2C=CC[C@@H]12)c1ccc(Br)cc1 ZINC000005675221 210515167 /nfs/dbraw/zinc/51/51/67/210515167.db2.gz WHAKSTRHLYVUCR-PCZPHVEJSA-N 0 0 341.230 2.679 50 30 EFEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1ccccc1Cl ZINC000005626307 210503657 /nfs/dbraw/zinc/50/36/57/210503657.db2.gz MYYHKHRNIRYFJN-CAOOACKPSA-N 0 0 344.831 2.981 50 30 EFEARN CNC(=C(N=Nc1cccc(C(F)(F)F)c1)[N+](=O)[O-])N1CCCC1 ZINC000005184534 210408093 /nfs/dbraw/zinc/40/80/93/210408093.db2.gz HIXLYMALBXWOPN-CKBZXIGASA-N 0 0 343.309 2.832 50 30 EFEARN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCCO ZINC000005061563 210380062 /nfs/dbraw/zinc/38/00/62/210380062.db2.gz DAMYDQRNBSXMHZ-WOJGMQOQSA-N 0 0 344.440 2.529 50 30 EFEARN CCCCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000005047305 210374424 /nfs/dbraw/zinc/37/44/24/210374424.db2.gz ZQWLHJKRSHPQKB-CQSZACIVSA-N 0 0 336.363 2.646 50 30 EFEARN CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000005047069 210374461 /nfs/dbraw/zinc/37/44/61/210374461.db2.gz OUGPJWOLZOBHHI-CLXYIWAZSA-N 0 0 343.408 2.843 50 30 EFEARN CCOC(=O)/C(=C\c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O ZINC000004990353 210352503 /nfs/dbraw/zinc/35/25/03/210352503.db2.gz ZCGLQZOKVZMGPE-ZROIWOOFSA-N 0 0 330.340 2.930 50 30 EFEARN C=CCOc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000004986115 210349137 /nfs/dbraw/zinc/34/91/37/210349137.db2.gz OWGPFWJXFNKEGD-UHFFFAOYSA-N 0 0 337.379 2.694 50 30 EFEARN Cc1c(C(=O)CSc2ncc(C#N)c(N)n2)c2ccccc2n1C ZINC000004973760 210344789 /nfs/dbraw/zinc/34/47/89/210344789.db2.gz NYQCMJSPPFPHNI-UHFFFAOYSA-N 0 0 337.408 2.706 50 30 EFEARN CCOC(=O)C1=C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1 ZINC000004947963 210335684 /nfs/dbraw/zinc/33/56/84/210335684.db2.gz RKNJNYYCAGXQGL-NVRAKJRWSA-N 0 0 336.304 2.634 50 30 EFEARN Nc1cc(Cl)nc(N=NCc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000004947181 210335279 /nfs/dbraw/zinc/33/52/79/210335279.db2.gz XZFNGVOGYMDJDW-FQJNFEMKSA-N 0 0 337.639 2.854 50 30 EFEARN CCOc1ccc(NC(=O)NCc2nnc(CC)s2)cc1C#N ZINC000097295073 219010293 /nfs/dbraw/zinc/01/02/93/219010293.db2.gz JGXYLANSOYZHRJ-UHFFFAOYSA-N 0 0 331.401 2.693 50 30 EFEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(O)cc1)CCCC3 ZINC000000496194 285208702 /nfs/dbraw/zinc/20/87/02/285208702.db2.gz ITNWFYBORJIGET-DJKKODMXSA-N 0 0 325.393 2.925 50 30 EFEARN O=c1c2ccccc2nc2ccc(N/N=C/c3ccc(F)cc3)nn12 ZINC000004653422 285211990 /nfs/dbraw/zinc/21/19/90/285211990.db2.gz KCEQCMBVJKCMCL-RGVLZGJSSA-N 0 0 333.326 2.828 50 30 EFEARN CO[C@]12CCN(c3ncccc3C#N)[C@H]1C[C@@H](OCC1CC1)CC2 ZINC000426555892 257963120 /nfs/dbraw/zinc/96/31/20/257963120.db2.gz LTGUIUMVMIEQFQ-JENIJYKNSA-N 0 0 327.428 2.896 50 30 EFEARN C#CCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1 ZINC000005107530 257927759 /nfs/dbraw/zinc/92/77/59/257927759.db2.gz HJGLNHDDCSGXRI-UHFFFAOYSA-N 0 0 341.314 2.744 50 30 EFEARN CC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2OCCc3ccccc32)c1 ZINC000065426616 258011750 /nfs/dbraw/zinc/01/17/50/258011750.db2.gz UVNUUPDADRKVAV-HXUWFJFHSA-N 0 0 349.430 2.853 50 30 EFEARN CC(C)N1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000004553729 258051133 /nfs/dbraw/zinc/05/11/33/258051133.db2.gz BPALLYQZOWYQGD-JBVUFVISSA-N 0 0 325.364 2.895 50 30 EFEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccncc1 ZINC000013598892 258056121 /nfs/dbraw/zinc/05/61/21/258056121.db2.gz BASBQIGGWCBWLL-UHFFFAOYSA-N 0 0 340.166 2.631 50 30 EFEARN N#Cc1nc(-c2cccnc2)oc1N1CCN(c2ccccc2)CC1 ZINC000035672208 132390058 /nfs/dbraw/zinc/39/00/58/132390058.db2.gz DAXASIJUQVEOFU-UHFFFAOYSA-N 0 0 331.379 2.935 50 30 EFEARN Cc1nn2c(nc(C)cc2N2CCN(CC#N)CC2)c1-c1ccccc1 ZINC000020589532 135721660 /nfs/dbraw/zinc/72/16/60/135721660.db2.gz BLJUNSWXDCRUMJ-UHFFFAOYSA-N 0 0 346.438 2.659 50 30 EFEARN CCCC(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 ZINC000020591101 135721836 /nfs/dbraw/zinc/72/18/36/135721836.db2.gz MUHDQIBMKNWRTC-UHFFFAOYSA-N 0 0 326.444 2.589 50 30 EFEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(F)cc1 ZINC000049546831 292031938 /nfs/dbraw/zinc/03/19/38/292031938.db2.gz FCKFHBDKAAFSDG-MRXNPFEDSA-N 0 0 341.342 2.831 50 30 EFEARN CCOC(=O)C1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000100722564 285672026 /nfs/dbraw/zinc/67/20/26/285672026.db2.gz BJLOFUVMRYGLJT-MRXNPFEDSA-N 0 0 346.346 2.616 50 30 EFEARN COC1(OC)[C@@H](/C=C\c2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC ZINC000004568257 292127822 /nfs/dbraw/zinc/12/78/22/292127822.db2.gz GYTCFYIQKPCWCT-SNGWPZLWSA-N 0 0 342.395 2.650 50 30 EFEARN C=CCn1c2sc(C)c(C)c2c2nc(-c3ccncc3)nn2c1=O ZINC000031820064 275435593 /nfs/dbraw/zinc/43/55/93/275435593.db2.gz UKKCWDQAIBJACX-UHFFFAOYSA-N 0 0 337.408 2.971 50 30 EFEARN C=CCn1c2sc3c(c2c2nc(-c4ccncc4)nn2c1=O)CCC3 ZINC000013729402 275435666 /nfs/dbraw/zinc/43/56/66/275435666.db2.gz ORUGOBPTIXRFLN-UHFFFAOYSA-N 0 0 349.419 2.842 50 30 EFEARN CC1(C)CC(=O)C2(C(=O)C1)[C@@H](c1ccc([N+](=O)[O-])cc1)C2(C#N)C#N ZINC000005727674 276099439 /nfs/dbraw/zinc/09/94/39/276099439.db2.gz NQOQKCIUNHLJQH-HNNXBMFYSA-N 0 0 337.335 2.670 50 30 EFEARN CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000005012164 276382861 /nfs/dbraw/zinc/38/28/61/276382861.db2.gz FTXTUQZYTNEGBF-UHFFFAOYSA-N 0 0 334.379 2.678 50 30 EFEARN C=C(C)Cn1cnc2c3cc4c(nc3oc2c1=O)CC(C)(C)OC4 ZINC000002133590 276867484 /nfs/dbraw/zinc/86/74/84/276867484.db2.gz LSFJMDNDGUTUII-UHFFFAOYSA-N 0 0 325.368 2.965 50 30 biogenic EFEARN CN(C)c1ccc(-c2c3c(nc(N)c2C#N)-c2ccc(O)cc2C3)cn1 ZINC000071775769 276881241 /nfs/dbraw/zinc/88/12/41/276881241.db2.gz YTCUJPAONPCRNU-UHFFFAOYSA-N 0 0 343.390 2.940 50 30 EFEARN CC(=O)N1CCc2ccccc2[C@@H]1CNC1=CC(=O)CC(C)(C)C1 ZINC000000105787 277013159 /nfs/dbraw/zinc/01/31/59/277013159.db2.gz GJFYKZFZXRMMLN-IBGZPJMESA-N 0 0 326.440 2.995 50 30 EFEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(N)cc1)=C2 ZINC000062001621 277853260 /nfs/dbraw/zinc/85/32/60/277853260.db2.gz OFFHTQZSLHUWEL-UHFFFAOYSA-N 0 0 338.407 2.998 50 30 biogenic EFEARN CC1(C)Cc2c(C#N)c(N)n(Cc3cccnc3)c(=S)c2CO1 ZINC000009060965 278394639 /nfs/dbraw/zinc/39/46/39/278394639.db2.gz WZBCUDRSEMKZIN-UHFFFAOYSA-N 0 0 326.425 2.966 50 30 EFEARN N#Cc1c(N)c(I)cc(Br)c1F ZINC000015443841 279496104 /nfs/dbraw/zinc/49/61/04/279496104.db2.gz DTXQKEMULUBLLM-UHFFFAOYSA-N 0 0 340.921 2.647 50 30 EFEARN CC1(C)CC(=O)C2(C(=O)C1)[C@H](c1ccc([N+](=O)[O-])cc1)C2(C#N)C#N ZINC000005727671 280890560 /nfs/dbraw/zinc/89/05/60/280890560.db2.gz NQOQKCIUNHLJQH-OAHLLOKOSA-N 0 0 337.335 2.670 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000018219343 280892337 /nfs/dbraw/zinc/89/23/37/280892337.db2.gz VDAMFCTXJJFANM-OAHLLOKOSA-N 0 0 339.355 2.844 50 30 EFEARN Cc1ccc2[nH]c(C3=C(N)N(c4ccc(N(C)C)cc4)CC3=O)nc2c1 ZINC000008845066 281153115 /nfs/dbraw/zinc/15/31/15/281153115.db2.gz HMYQDDDVSQHWCC-UHFFFAOYSA-N 0 0 347.422 2.654 50 30 EFEARN CN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O ZINC000002481369 289853552 /nfs/dbraw/zinc/85/35/52/289853552.db2.gz XIMWCTJBHUYORO-OAHLLOKOSA-N 0 0 329.356 2.934 50 30 EFEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1C ZINC000009483201 290432309 /nfs/dbraw/zinc/43/23/09/290432309.db2.gz MMIYGIBJBKEQRT-LBPRGKRZSA-N 0 0 327.428 2.696 50 30 EFEARN Cc1nc2n(n1)[C@H](c1ccncc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000007496449 293556203 /nfs/dbraw/zinc/55/62/03/293556203.db2.gz VWGDRESWAQKHQB-SCLBCKFNSA-N 0 0 347.378 2.990 50 30 EFEARN COc1cc(OC)cc([C@H]2Nc3nonc3N=C3CCCC(=O)C32)c1 ZINC000012389530 295013601 /nfs/dbraw/zinc/01/36/01/295013601.db2.gz IIHYJHQKRPXJCR-OAHLLOKOSA-N 0 0 342.355 2.673 50 30 EFEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000100739273 295218357 /nfs/dbraw/zinc/21/83/57/295218357.db2.gz TVWQFNYQRQAZSD-ZDUSSCGKSA-N 0 0 329.396 2.951 50 30 EFEARN COc1ccc([C@@H]2C[C@]3(C)CC(=O)[C@H]2C(C#N)(C#N)C3(C#N)C#N)cc1 ZINC000000129751 295227161 /nfs/dbraw/zinc/22/71/61/295227161.db2.gz QBQVXYQRBNNTGT-RYQLBKOJSA-N 0 0 344.374 2.845 50 30 EFEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000018195518 295233062 /nfs/dbraw/zinc/23/30/62/295233062.db2.gz KRUTVRXPKDNSDW-AWEZNQCLSA-N 0 0 341.367 2.697 50 30 EFEARN COc1ccc([C@H]2C(C(C)=O)C(C)=Nc3nc(SC)nn32)cc1 ZINC000015016915 295246801 /nfs/dbraw/zinc/24/68/01/295246801.db2.gz MBWDDCVVWMIYDH-AWEZNQCLSA-N 0 0 330.413 2.887 50 30 EFEARN COc1cccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CCC3)c1OC ZINC000018195520 295331265 /nfs/dbraw/zinc/33/12/65/295331265.db2.gz FIVYUSRGAXYYHG-CYBMUJFWSA-N 0 0 341.367 2.697 50 30 EFEARN C[C@]1(C(F)(F)F)C[C@@](O)(C(F)(F)F)C[C@](O)(C(F)(F)F)O1 ZINC000100045358 300786538 /nfs/dbraw/zinc/78/65/38/300786538.db2.gz ZHZPKMZKYBQGKG-NGJCXOISSA-N 0 0 336.150 2.662 50 30 EFEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2C(N)=O ZINC000257345643 300874228 /nfs/dbraw/zinc/87/42/28/300874228.db2.gz FCKREEZOLFAONZ-MJKUBCPDSA-N 0 0 331.456 2.592 50 30 EFEARN C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000245190541 300875335 /nfs/dbraw/zinc/87/53/35/300875335.db2.gz OMFXVFTZEKFJBZ-DYYHUOPESA-N 0 0 346.467 2.667 50 30 EFEARN N#C[C@]12C(=N)O[C@@]3(CCCC[C@H]31)O[C@H](c1cccnc1)C2(C#N)C#N ZINC000004037154 303173713 /nfs/dbraw/zinc/17/37/13/303173713.db2.gz TUNJAGRBRMZMRP-MJSCVDMRSA-N 0 0 333.351 2.590 50 30 EFEARN CCn1cc(CN2CC(=O)N(c3cccc(C)c3)C[C@H]2C)cc1C#N ZINC000082091930 473285790 /nfs/dbraw/zinc/28/57/90/473285790.db2.gz FCKKAHKVMIVCMW-MRXNPFEDSA-N 0 0 336.439 2.925 50 30 EFEARN N#Cc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)c1 ZINC000082109719 473290237 /nfs/dbraw/zinc/29/02/37/473290237.db2.gz DBZCBOZCZIJNRD-UHFFFAOYSA-N 0 0 339.782 2.701 50 30 EFEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCCN1CCOCC1 ZINC000096346002 473376482 /nfs/dbraw/zinc/37/64/82/473376482.db2.gz ZLHNFKOGKNTSHL-JKSUJKDBSA-N 0 0 338.411 2.561 50 30 EFEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000000062227 471319574 /nfs/dbraw/zinc/31/95/74/471319574.db2.gz LXOSCEKXMYMLRW-ZDUSSCGKSA-N 0 0 333.771 2.804 50 30 EFEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000000077987 471319914 /nfs/dbraw/zinc/31/99/14/471319914.db2.gz BCHQLIFQFCPGHF-KRWDZBQOSA-N 0 0 338.363 2.575 50 30 biogenic EFEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2C)CCC3 ZINC000000102935 471323135 /nfs/dbraw/zinc/32/31/35/471323135.db2.gz JJYFUZVXIZQIHN-UHFFFAOYSA-N 0 0 332.454 2.800 50 30 EFEARN CCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1 ZINC000000108380 471324002 /nfs/dbraw/zinc/32/40/02/471324002.db2.gz CAJWBBWNGAOZPI-UHFFFAOYSA-N 0 0 346.818 2.921 50 30 EFEARN Cc1cc(C)n(/N=C/c2ccc(Br)cc2)c(=O)c1C#N ZINC000000116444 471325665 /nfs/dbraw/zinc/32/56/65/471325665.db2.gz FNYSLZMBFCYCOZ-GIJQJNRQSA-N 0 0 330.185 2.982 50 30 EFEARN COc1cccc(/C=N/N2CCN(c3ccc(C)cc3)CC2)c1O ZINC000000136671 471327130 /nfs/dbraw/zinc/32/71/30/471327130.db2.gz WYAHWUYVYKTXKZ-XSFVSMFZSA-N 0 0 325.412 2.865 50 30 EFEARN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1O ZINC000000202814 471334839 /nfs/dbraw/zinc/33/48/39/471334839.db2.gz HVETUYPEWIQBSA-NTEUORMPSA-N 0 0 346.408 2.626 50 30 EFEARN N#Cc1ccc([C@H]2C=C(c3ccccc3)Oc3[nH]c(=O)[nH]c(=O)c32)cc1 ZINC000000269344 471342656 /nfs/dbraw/zinc/34/26/56/471342656.db2.gz MAHIQFYQPQXYKF-OAHLLOKOSA-N 0 0 343.342 2.500 50 30 EFEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000000288026 471343908 /nfs/dbraw/zinc/34/39/08/471343908.db2.gz BWHKXVBTBXDFNY-UHFFFAOYSA-N 0 0 349.799 2.971 50 30 EFEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000381173 471352693 /nfs/dbraw/zinc/35/26/93/471352693.db2.gz SPLVTVLTCGCBDD-RDJZCZTQSA-N 0 0 345.395 2.549 50 30 EFEARN COc1ccc(/C=N/n2cnc3c4ccccc4[nH]c3c2=O)cc1OC ZINC000000499526 471366302 /nfs/dbraw/zinc/36/63/02/471366302.db2.gz PJPPZTNYJILFAK-UFFVCSGVSA-N 0 0 348.362 2.777 50 30 EFEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1 ZINC000000534173 471369553 /nfs/dbraw/zinc/36/95/53/471369553.db2.gz VPALIYCANQSSAY-UHFFFAOYSA-N 0 0 330.775 2.568 50 30 EFEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1cccc(OC)c1O ZINC000000547419 471370620 /nfs/dbraw/zinc/37/06/20/471370620.db2.gz LUBHUHCJBHMNMD-UDWIEESQSA-N 0 0 337.379 2.945 50 30 EFEARN COc1ccc(CCNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1 ZINC000000610261 471374117 /nfs/dbraw/zinc/37/41/17/471374117.db2.gz QNSDNKSTJJSCKC-UHFFFAOYSA-N 0 0 343.448 2.852 50 30 EFEARN N#Cc1c2c(sc1NC(=O)c1nc3ncccn3n1)CCCCC2 ZINC000000923993 471377817 /nfs/dbraw/zinc/37/78/17/471377817.db2.gz KLSSRSFUZAHREQ-UHFFFAOYSA-N 0 0 338.396 2.579 50 30 EFEARN C=CCn1c2sc3c(c2c(=O)n(Cc2ccco2)c1=O)CCCC3 ZINC000001052592 471379638 /nfs/dbraw/zinc/37/96/38/471379638.db2.gz JBQIHRFOGDQPEH-UHFFFAOYSA-N 0 0 342.420 2.931 50 30 EFEARN CCOC(=O)COc1cc(Br)c(/C=N/O)cc1OCC ZINC000001019128 471380268 /nfs/dbraw/zinc/38/02/68/471380268.db2.gz LSVAUJYCAJTDSE-VIZOYTHASA-N 0 0 346.177 2.598 50 30 EFEARN N#Cc1ccccc1Cn1cc(/C=N/NC(N)=S)c2ccccc21 ZINC000001098408 471381007 /nfs/dbraw/zinc/38/10/07/471381007.db2.gz HVMGJFDCGNKHAW-UFFVCSGVSA-N 0 0 333.420 2.728 50 30 EFEARN C=CCN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O ZINC000001125704 471382655 /nfs/dbraw/zinc/38/26/55/471382655.db2.gz QOTYMXFKACCKAD-XGICHPGQSA-N 0 0 334.309 2.546 50 30 EFEARN CCOc1ccccc1C=NN1C(=S)N=NC1c1ccncc1 ZINC000001253926 471383359 /nfs/dbraw/zinc/38/33/59/471383359.db2.gz YPUHKRPVVPVRDP-WOJGMQOQSA-N 0 0 325.397 2.910 50 30 EFEARN Cc1nc2ccccc2c(=O)n1N=Cc1c[nH]nc1-c1ccccc1 ZINC000001236971 471384112 /nfs/dbraw/zinc/38/41/12/471384112.db2.gz YYKAIOWTGLZQLG-CIAFOILYSA-N 0 0 329.363 2.977 50 30 EFEARN COc1cccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)c1O ZINC000001271244 471384253 /nfs/dbraw/zinc/38/42/53/471384253.db2.gz SJRUTJNIGUJUFW-GIJQJNRQSA-N 0 0 344.371 2.969 50 30 EFEARN COC(=O)c1ccc(Oc2c(C#N)c(C(F)(F)F)nn2C)cc1 ZINC000001391309 471388739 /nfs/dbraw/zinc/38/87/39/471388739.db2.gz TZPQTERVKZPWOS-UHFFFAOYSA-N 0 0 325.246 2.889 50 30 EFEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1OC ZINC000001443862 471392743 /nfs/dbraw/zinc/39/27/43/471392743.db2.gz VXHLOJKEWUTRLY-CQSZACIVSA-N 0 0 345.376 2.631 50 30 EFEARN C=CCNC(=O)COc1ccc(Br)cc1Br ZINC000001808068 471398183 /nfs/dbraw/zinc/39/81/83/471398183.db2.gz QNHFXLLYZRBNGD-UHFFFAOYSA-N 0 0 349.022 2.893 50 30 EFEARN COC(=O)C(OS(C)(=O)=O)=C1c2ccccc2-c2ccccc21 ZINC000002062716 471401920 /nfs/dbraw/zinc/40/19/20/471401920.db2.gz AKRUBKNWDKBCNI-UHFFFAOYSA-N 0 0 330.361 2.576 50 30 EFEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 ZINC000002303460 471405066 /nfs/dbraw/zinc/40/50/66/471405066.db2.gz RZCFUTSGAJPMHL-AWEZNQCLSA-N 0 0 337.427 2.753 50 30 EFEARN NC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002309612 471405269 /nfs/dbraw/zinc/40/52/69/471405269.db2.gz FXXJKAANBXQSDH-UHFFFAOYSA-N 0 0 332.175 2.557 50 30 EFEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002284926 471405397 /nfs/dbraw/zinc/40/53/97/471405397.db2.gz PAKZMZASZJSLLT-HNNXBMFYSA-N 0 0 349.438 2.920 50 30 EFEARN COc1cc(/C=N/n2cnnc2)ccc1Oc1nc(Cl)ncc1F ZINC000002310600 471405489 /nfs/dbraw/zinc/40/54/89/471405489.db2.gz OLRDVJCOCQUYSQ-DENHBWNVSA-N 0 0 348.725 2.544 50 30 EFEARN NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1 ZINC000002578277 471411341 /nfs/dbraw/zinc/41/13/41/471411341.db2.gz LYPVZNKFWUZMHN-GIJQJNRQSA-N 0 0 333.800 2.726 50 30 EFEARN CCOc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1O ZINC000002791101 471421316 /nfs/dbraw/zinc/42/13/16/471421316.db2.gz ZQALJPIIDFAROZ-FRKPEAEDSA-N 0 0 328.344 2.924 50 30 EFEARN COc1cc(/C=N/n2c(SC)nnc2C(F)F)cc(OC)c1O ZINC000002789502 471421360 /nfs/dbraw/zinc/42/13/60/471421360.db2.gz QKLMDKCANCDCJA-OMCISZLKSA-N 0 0 344.343 2.543 50 30 EFEARN C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002837710 471424234 /nfs/dbraw/zinc/42/42/34/471424234.db2.gz HPKAYEHRCSYIJE-UHFFFAOYSA-N 0 0 344.436 2.736 50 30 EFEARN Cc1sc(NC(=O)Cn2c3ccccc3oc2=O)c(C#N)c1C ZINC000002869059 471426899 /nfs/dbraw/zinc/42/68/99/471426899.db2.gz GBTCUEUKNAUORG-UHFFFAOYSA-N 0 0 327.365 2.783 50 30 EFEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccccc1Cl ZINC000002916781 471427727 /nfs/dbraw/zinc/42/77/27/471427727.db2.gz CSFZLRRLKCEICT-AWEZNQCLSA-N 0 0 330.775 2.950 50 30 EFEARN CC(C)OC(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2 ZINC000004516909 471468402 /nfs/dbraw/zinc/46/84/02/471468402.db2.gz IKLNUYKOHSRUQQ-UHFFFAOYSA-N 0 0 341.367 2.800 50 30 EFEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)cc1 ZINC000005157000 471489702 /nfs/dbraw/zinc/48/97/02/471489702.db2.gz OALOYQSKSMXACW-YVLHZVERSA-N 0 0 335.315 2.992 50 30 EFEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3cccs3)NC2=O)cc1 ZINC000005214311 471492818 /nfs/dbraw/zinc/49/28/18/471492818.db2.gz JCBUCMHNESYHIN-NGWPFTMJSA-N 0 0 345.449 2.921 50 30 EFEARN Cc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccccc1 ZINC000005352232 471501341 /nfs/dbraw/zinc/50/13/41/471501341.db2.gz TUWXLAPHUMPIBR-HNNXBMFYSA-N 0 0 332.363 2.964 50 30 EFEARN COc1cccc([C@@H]2C3C(=O)c4ccccc4C3=Nc3ncnn32)c1 ZINC000005451036 471505738 /nfs/dbraw/zinc/50/57/38/471505738.db2.gz WGFUNKALDDOXAE-QGZVFWFLSA-N 0 0 330.347 2.909 50 30 EFEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1OC(C)C ZINC000005451831 471506768 /nfs/dbraw/zinc/50/67/68/471506768.db2.gz VUWLTNATUVERCU-CYBMUJFWSA-N 0 0 326.400 2.940 50 30 EFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005818255 471522809 /nfs/dbraw/zinc/52/28/09/471522809.db2.gz ZYXPGTXWECDEIW-OAHLLOKOSA-N 0 0 338.319 2.769 50 30 EFEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccn2)cc1OC ZINC000005911147 471525787 /nfs/dbraw/zinc/52/57/87/471525787.db2.gz DUOIYHAVTPTWMV-VCHYOVAHSA-N 0 0 341.396 2.528 50 30 EFEARN COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2F)c1 ZINC000006304757 471539734 /nfs/dbraw/zinc/53/97/34/471539734.db2.gz RYWVBZCGNOTZNO-HNNXBMFYSA-N 0 0 327.311 2.700 50 30 EFEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccccc2)c(OC)c1 ZINC000006493609 471547134 /nfs/dbraw/zinc/54/71/34/471547134.db2.gz XTXTUOMOZCUZJL-MRXNPFEDSA-N 0 0 339.347 2.570 50 30 EFEARN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccccc2)c(OC)c1 ZINC000006493610 471547804 /nfs/dbraw/zinc/54/78/04/471547804.db2.gz XTXTUOMOZCUZJL-INIZCTEOSA-N 0 0 339.347 2.570 50 30 EFEARN N#Cc1ccc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cc1 ZINC000006637477 471556346 /nfs/dbraw/zinc/55/63/46/471556346.db2.gz CQNBOYVHXHWCPE-UHFFFAOYSA-N 0 0 328.755 2.685 50 30 EFEARN CSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1C(=O)CCCC1=N2 ZINC000006677822 471558231 /nfs/dbraw/zinc/55/82/31/471558231.db2.gz NYIIYQOGHPLTPP-AWEZNQCLSA-N 0 0 328.397 2.728 50 30 EFEARN Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C ZINC000006758968 471567339 /nfs/dbraw/zinc/56/73/39/471567339.db2.gz XBUBBMFXPGXCJC-UHFFFAOYSA-N 0 0 338.396 2.609 50 30 EFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1 ZINC000006786052 471569497 /nfs/dbraw/zinc/56/94/97/471569497.db2.gz QWXRQLNPRSEXKX-MRXNPFEDSA-N 0 0 341.363 2.894 50 30 EFEARN Cc1nc2n(n1)[C@@H](c1ccncc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000007496458 471619038 /nfs/dbraw/zinc/61/90/38/471619038.db2.gz VWGDRESWAQKHQB-ACJLOTCBSA-N 0 0 347.378 2.990 50 30 EFEARN C=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000008020410 471655928 /nfs/dbraw/zinc/65/59/28/471655928.db2.gz BZGGPBOZQHDTHR-UHFFFAOYSA-N 0 0 344.227 2.897 50 30 EFEARN C=CCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398579 471686464 /nfs/dbraw/zinc/68/64/64/471686464.db2.gz HLJDPLLGNYCSGC-UHFFFAOYSA-N 0 0 336.461 2.672 50 30 EFEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000008554511 471694106 /nfs/dbraw/zinc/69/41/06/471694106.db2.gz YONBYFBOCAUWDM-UHFFFAOYSA-N 0 0 325.324 2.763 50 30 EFEARN COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc2c1OCCO2 ZINC000008764763 471705251 /nfs/dbraw/zinc/70/52/51/471705251.db2.gz XURFTPFINOLREX-NSIKDUERSA-N 0 0 326.304 2.788 50 30 biogenic EFEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000009260885 471713116 /nfs/dbraw/zinc/71/31/16/471713116.db2.gz NZVNHBVOFJCIJU-CQSZACIVSA-N 0 0 329.791 2.985 50 30 EFEARN C=C(C)CNC(=O)c1cc(COc2ccc(OC)cc2Cl)n[nH]1 ZINC000012303743 471770198 /nfs/dbraw/zinc/77/01/98/471770198.db2.gz HJFZYCQZEVNFQD-UHFFFAOYSA-N 0 0 335.791 2.957 50 30 EFEARN C=CCC(=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000012753821 471794234 /nfs/dbraw/zinc/79/42/34/471794234.db2.gz WFZQTZCIOGEDKC-IBGZPJMESA-N 0 0 348.393 2.882 50 30 EFEARN C=CCC(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000012753825 471794461 /nfs/dbraw/zinc/79/44/61/471794461.db2.gz WFZQTZCIOGEDKC-LJQANCHMSA-N 0 0 348.393 2.882 50 30 EFEARN COc1ccc(C(=O)/C=C\c2ccc(OS(C)(=O)=O)cc2)cc1 ZINC000012951853 471808676 /nfs/dbraw/zinc/80/86/76/471808676.db2.gz YXPPMLLDRWMDSP-XGICHPGQSA-N 0 0 332.377 2.930 50 30 EFEARN COc1cccc(/C=N\N2CCN(c3ccccc3OC)CC2)c1 ZINC000013111248 471816589 /nfs/dbraw/zinc/81/65/89/471816589.db2.gz HGXOGRBXPZNIIT-HKWRFOASSA-N 0 0 325.412 2.860 50 30 EFEARN C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccco1 ZINC000013124914 471817605 /nfs/dbraw/zinc/81/76/05/471817605.db2.gz LBKSVJCHIHSHMK-NTCAYCPXSA-N 0 0 327.336 2.788 50 30 EFEARN CC/N=C1/SC(CC(=O)N[C@@H](C)c2ccccc2)C(=O)N1CC ZINC000013151276 471819357 /nfs/dbraw/zinc/81/93/57/471819357.db2.gz AMSMDYHRNCZFJL-KMAXZNGKSA-N 0 0 333.457 2.594 50 30 EFEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(O)c(O)c1 ZINC000013496825 471831137 /nfs/dbraw/zinc/83/11/37/471831137.db2.gz WVYIAAZJUCFFLU-QGZVFWFLSA-N 0 0 340.404 2.617 50 30 EFEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccco2)cc1 ZINC000013584073 471833556 /nfs/dbraw/zinc/83/35/56/471833556.db2.gz FTMOMMPGFISATG-RGJFUNKGSA-N 0 0 329.381 2.754 50 30 EFEARN Cc1nc(C2=C(N)N([C@H](C)CCc3ccco3)CC2=O)sc1C ZINC000013693046 471838406 /nfs/dbraw/zinc/83/84/06/471838406.db2.gz LGNQDKBIWGCSQU-SNVBAGLBSA-N 0 0 331.441 2.886 50 30 EFEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1 ZINC000014877621 471880441 /nfs/dbraw/zinc/88/04/41/471880441.db2.gz BZQMLCVBYWPRFJ-HNNXBMFYSA-N 0 0 332.425 2.607 50 30 EFEARN COc1cccc(/C=N\N2CCN(c3ccc(C)cc3)CC2)c1O ZINC000015685277 471914506 /nfs/dbraw/zinc/91/45/06/471914506.db2.gz WYAHWUYVYKTXKZ-ZHZULCJRSA-N 0 0 325.412 2.865 50 30 EFEARN Cc1ccc2nc(C3C(=N)N(Cc4ccccc4F)C=C3O)[nH]c2c1 ZINC000015859752 471919881 /nfs/dbraw/zinc/91/98/81/471919881.db2.gz DBTILVUHGBUMPC-UHFFFAOYSA-N 0 0 336.370 2.723 50 30 EFEARN COc1nc(NC(N)=NC(=O)c2ccccc2)nc2ccc(C)cc21 ZINC000015930255 471921230 /nfs/dbraw/zinc/92/12/30/471921230.db2.gz QDUUPAGRUVNEDW-UHFFFAOYSA-N 0 0 335.367 2.514 50 30 EFEARN COc1ccc(OC)c(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)c1 ZINC000015985214 471921945 /nfs/dbraw/zinc/92/19/45/471921945.db2.gz POMPDLGXCLLJET-UHFFFAOYSA-N 0 0 343.387 2.537 50 30 EFEARN CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2O)cc1 ZINC000017072383 471956196 /nfs/dbraw/zinc/95/61/96/471956196.db2.gz AEGMUUZUZFSSQO-HWQJWEFDSA-N 0 0 348.424 2.924 50 30 EFEARN O=C1N/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc(F)cc1 ZINC000018209075 471972305 /nfs/dbraw/zinc/97/23/05/471972305.db2.gz NGZPQDUZMIUVIC-BKQORJHRSA-N 0 0 327.384 2.990 50 30 EFEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000018190365 471972678 /nfs/dbraw/zinc/97/26/78/471972678.db2.gz YQTJKLSAHMCRNY-HNNXBMFYSA-N 0 0 339.355 2.844 50 30 EFEARN Cc1ccc(C)c(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c1 ZINC000018240456 471974845 /nfs/dbraw/zinc/97/48/45/471974845.db2.gz GGOAOQCDKFJJPM-UHFFFAOYSA-N 0 0 337.408 2.755 50 30 EFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCC2 ZINC000019834871 471984648 /nfs/dbraw/zinc/98/46/48/471984648.db2.gz YVQNNVQLXKHPSX-SFHVURJKSA-N 0 0 339.391 2.762 50 30 EFEARN CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1 ZINC000019899332 471985426 /nfs/dbraw/zinc/98/54/26/471985426.db2.gz LORLWUYVUNESLV-UHFFFAOYSA-N 0 0 333.391 2.557 50 30 EFEARN Cc1nnc(NC(=O)[C@@H](C)N2CCN(c3ccccc3F)CC2)s1 ZINC000020018401 471987284 /nfs/dbraw/zinc/98/72/84/471987284.db2.gz DIALPVJBABJJEQ-LLVKDONJSA-N 0 0 349.435 2.784 50 30 EFEARN COc1c2c(cc3c1[C@@H](C/C(=N/[O-])C(F)(F)F)[N@H+](C)CC3)OCO2 ZINC000020411374 471989643 /nfs/dbraw/zinc/98/96/43/471989643.db2.gz SSLINGPLJYLXKA-DAPYGLKOSA-N 0 0 346.305 2.736 50 30 biogenic EFEARN CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccco3)c2CO1 ZINC000020790675 471992409 /nfs/dbraw/zinc/99/24/09/471992409.db2.gz GSGJWZFUZTYXQU-UHFFFAOYSA-N 0 0 339.395 2.901 50 30 EFEARN N#CC1(c2ccccc2)CCN(CC(=O)NCc2cccs2)CC1 ZINC000038641103 472019906 /nfs/dbraw/zinc/01/99/06/472019906.db2.gz XZGHMVKDXZWTBQ-UHFFFAOYSA-N 0 0 339.464 2.922 50 30 EFEARN N#Cc1ccc(N2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)nc1 ZINC000067559659 472049755 /nfs/dbraw/zinc/04/97/55/472049755.db2.gz WUZYXIMCWMNBBI-LJQANCHMSA-N 0 0 325.387 2.914 50 30 EFEARN CC(C)c1cc(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)[nH]n1 ZINC000067673955 472068675 /nfs/dbraw/zinc/06/86/75/472068675.db2.gz BAWVDVSCFDSRPF-UHFFFAOYSA-N 0 0 345.443 2.891 50 30 EFEARN CC1(C)CC(=O)C=C(C(=O)NCCCc2nc3ccccc3s2)O1 ZINC000067755014 472083816 /nfs/dbraw/zinc/08/38/16/472083816.db2.gz ABXYAECGQYSDCN-UHFFFAOYSA-N 0 0 344.436 2.997 50 30 EFEARN N#Cc1ccnc(N2CCC[C@](CO)(Cc3ccccc3F)C2)c1 ZINC000067754451 472083891 /nfs/dbraw/zinc/08/38/91/472083891.db2.gz NAKKMVNKZDSXIT-IBGZPJMESA-N 0 0 325.387 2.914 50 30 EFEARN CCc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCOCC2)o1 ZINC000027750105 472194188 /nfs/dbraw/zinc/19/41/88/472194188.db2.gz DVSPZWPULGDVGQ-MRXNPFEDSA-N 0 0 326.400 2.594 50 30 EFEARN COc1ccc(C(=O)C=CNc2cccc(C(N)=O)c2)cc1OC ZINC000044843626 472342968 /nfs/dbraw/zinc/34/29/68/472342968.db2.gz DJURQOVNUVUFIQ-CMDGGOBGSA-N 0 0 326.352 2.611 50 30 EFEARN COc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000057471953 472442323 /nfs/dbraw/zinc/44/23/23/472442323.db2.gz WXUGPJNQZOJOSP-ZDUSSCGKSA-N 0 0 338.363 2.601 50 30 EFEARN CCc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2O)cc1 ZINC000032575581 472443787 /nfs/dbraw/zinc/44/37/87/472443787.db2.gz KISGHSJOWWJAJM-YVLHZVERSA-N 0 0 338.816 2.920 50 30 EFEARN C=CCOc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 ZINC000032624005 472447824 /nfs/dbraw/zinc/44/78/24/472447824.db2.gz GESRTIVLDSJBDJ-UHFFFAOYSA-N 0 0 337.423 2.604 50 30 EFEARN CC(/C=N/NC1=NS(=O)(=O)c2ccccc21)=C\c1ccccc1 ZINC000045870778 472477465 /nfs/dbraw/zinc/47/74/65/472477465.db2.gz NTEXUNRTDLIRSP-GTSFMQCKSA-N 0 0 325.393 2.814 50 30 EFEARN N#Cc1cc(F)cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1 ZINC000077298025 472497018 /nfs/dbraw/zinc/49/70/18/472497018.db2.gz CLEWXRLBNDGBDO-UHFFFAOYSA-N 0 0 344.777 2.708 50 30 EFEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccc([N+](=O)[O-])o1 ZINC000100877842 472529311 /nfs/dbraw/zinc/52/93/11/472529311.db2.gz UFOPCMBIBYJRLJ-ICFOKQHNSA-N 0 0 345.311 2.717 50 30 EFEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100910023 472529998 /nfs/dbraw/zinc/52/99/98/472529998.db2.gz LMDBNBBAHDINML-VZCXRCSSSA-N 0 0 347.399 2.957 50 30 EFEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccn(CC)n1 ZINC000101068086 472530648 /nfs/dbraw/zinc/53/06/48/472530648.db2.gz AIAJEVNMNMZQKV-HNENSFHCSA-N 0 0 338.436 2.910 50 30 EFEARN C#CCn1c2cc(C)c(C)cc2s/c1=N/C(=O)c1ccnn1CC ZINC000101064317 472530814 /nfs/dbraw/zinc/53/08/14/472530814.db2.gz NWLXPPZSPMWIDL-CZIZESTLSA-N 0 0 338.436 2.910 50 30 EFEARN C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O ZINC000101219063 472531492 /nfs/dbraw/zinc/53/14/92/472531492.db2.gz UHCCWHDHPJMXGY-ZFHSLQLHSA-N 0 0 346.433 2.900 50 30 EFEARN CCc1cc(-c2cc(-c3c(C)nn(CC)c3C)nc(N)c2C#N)n[nH]1 ZINC000071738745 472556891 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O=C(OC/C(=N\O)c1ccc(Br)cc1)c1ccccn1 ZINC000102519847 472580784 /nfs/dbraw/zinc/58/07/84/472580784.db2.gz OZGMFFFNRUJWFE-GHRIWEEISA-N 0 0 335.157 2.879 50 30 EFEARN C=CCN(Cc1cccc(C#N)c1)C(=O)c1cc2c(cc1O)OCO2 ZINC000119891869 472599056 /nfs/dbraw/zinc/59/90/56/472599056.db2.gz SXNBAXAYGGANDE-UHFFFAOYSA-N 0 0 336.347 2.821 50 30 EFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1 ZINC000102928970 472601418 /nfs/dbraw/zinc/60/14/18/472601418.db2.gz XFTNDKXLLUHLJY-IBOXJLQUSA-N 0 0 341.363 2.738 50 30 EFEARN O=[N+]([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059706049 472628867 /nfs/dbraw/zinc/62/88/67/472628867.db2.gz NUBUWXTYLGHEJH-RIYZIHGNSA-N 0 0 331.244 2.857 50 30 EFEARN O=C(/C=C/c1cccs1)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090610489 472642781 /nfs/dbraw/zinc/64/27/81/472642781.db2.gz VSOXMJSGKRKGIL-SOFGYWHQSA-N 0 0 341.388 2.689 50 30 EFEARN COc1ccc(NC(=O)[C@H](C#N)Cc2cn(C)c3ccccc23)cn1 ZINC000061719215 472715760 /nfs/dbraw/zinc/71/57/60/472715760.db2.gz 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Cc1ccc(Cn2nc(C#N)c(=O)n3nc(-c4ccccc4)cc32)cc1 ZINC000096511544 473454987 /nfs/dbraw/zinc/45/49/87/473454987.db2.gz ZQUSEARJGZYMFE-UHFFFAOYSA-N 0 0 341.374 2.786 50 30 EFEARN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@@H](O)CO ZINC000230508976 474260535 /nfs/dbraw/zinc/26/05/35/474260535.db2.gz SVSBMWDRQDUELL-LPXKSRHMSA-N 0 0 338.488 2.849 50 30 EFEARN N#CC1(c2ccccc2)CCN(CC(=O)NCCc2ccccc2)CC1 ZINC000244794682 474566200 /nfs/dbraw/zinc/56/62/00/474566200.db2.gz QRLBCFGKXLTSNA-UHFFFAOYSA-N 0 0 347.462 2.903 50 30 EFEARN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO ZINC000245190540 474571070 /nfs/dbraw/zinc/57/10/70/474571070.db2.gz OMFXVFTZEKFJBZ-DGONOLKGSA-N 0 0 346.467 2.667 50 30 EFEARN N#Cc1ccc(CCC(=O)N[C@H](Cn2nccn2)c2ccccc2)cc1 ZINC000253403525 474739452 /nfs/dbraw/zinc/73/94/52/474739452.db2.gz QBGOZYUWQLKUBO-LJQANCHMSA-N 0 0 345.406 2.640 50 30 EFEARN CC1(C#N)CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)CC1 ZINC000408165796 476940942 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C=CCOC(=O)c1cccnc1Sc1nnnn1-c1ccccc1 ZINC000005283124 518979402 /nfs/dbraw/zinc/97/94/02/518979402.db2.gz GJYTXJSGDANCOY-UHFFFAOYSA-N 0 0 339.380 2.551 50 30 EFEARN C=CCOc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O ZINC000012436707 519066143 /nfs/dbraw/zinc/06/61/43/519066143.db2.gz AIKYUMPKLIGUJT-QINSGFPZSA-N 0 0 330.409 2.554 50 30 EFEARN C=CCc1c(C)nc(SCC(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000018250785 519122897 /nfs/dbraw/zinc/12/28/97/519122897.db2.gz HLFSXDIXKACHOD-UHFFFAOYSA-N 0 0 329.425 2.846 50 30 EFEARN C=CCn1c2ccccc2n(CC(=O)c2cccc([N+](=O)[O-])c2)c1=N ZINC000022146281 519264564 /nfs/dbraw/zinc/26/45/64/519264564.db2.gz HTDLODHNCAQPJM-UHFFFAOYSA-N 0 0 336.351 2.899 50 30 EFEARN CC#CC(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(OC)cc2C)C1 ZINC000015071075 519330354 /nfs/dbraw/zinc/33/03/54/519330354.db2.gz PPZPFQAUHGZMQT-INIZCTEOSA-N 0 0 342.439 2.984 50 30 EFEARN CC(C)=NO[C@]1(c2ccccc2)OC(=N)[C@]2(C#N)C(C#N)(C#N)[C@@]21C ZINC000252443948 519445793 /nfs/dbraw/zinc/44/57/93/519445793.db2.gz 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