smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1/C=N/c1ccc(C(=O)c2ccccc2)cc1 ZINC000000288329 180748817 /nfs/dbraw/zinc/74/88/17/180748817.db2.gz JDNHXSDWMUMYBX-DEDYPNTBSA-N 0 0 305.402 5.038 10 30 DKEERN O=[N+]([O-])c1cc(/N=C/c2cccc3ccccc23)ccc1Cl ZINC000000288436 180749021 /nfs/dbraw/zinc/74/90/21/180749021.db2.gz QAEUSZWPWXRHBE-YBFXNURJSA-N 0 0 310.740 5.152 10 30 DKEERN Fc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000000292893 180749558 /nfs/dbraw/zinc/74/95/58/180749558.db2.gz IWNBEFDVKWCBFY-HMAPJEAMSA-N 0 0 305.352 5.155 10 30 DKEERN Cc1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1F ZINC000000296919 180750955 /nfs/dbraw/zinc/75/09/55/180750955.db2.gz PXLANMMICOQCNE-OEAKJJBVSA-N 0 0 319.379 5.464 10 30 DKEERN CCOc1ccccc1/C=N\c1ccc(Nc2ccccc2)cc1 ZINC000000498058 521450833 /nfs/dbraw/zinc/45/08/33/521450833.db2.gz XFICGKRPBGMMPV-JWGURIENSA-N 0 0 316.404 5.580 10 30 DKEERN CSc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1 ZINC000000498185 180808125 /nfs/dbraw/zinc/80/81/25/180808125.db2.gz VAKGALODMAVDRY-QNGOZBTKSA-N 0 0 319.429 5.951 10 30 DKEERN O=[N+]([O-])c1ccccc1/C=N\c1ccc(Oc2ccccc2)cc1 ZINC000000498266 180808319 /nfs/dbraw/zinc/80/83/19/180808319.db2.gz XBQGCRITMKGJTI-ZHZULCJRSA-N 0 0 318.332 5.138 10 30 DKEERN COc1ccccc1/C=N\c1ccc(Oc2ccccc2)cc1 ZINC000000502694 180808710 /nfs/dbraw/zinc/80/87/10/180808710.db2.gz FRDSJSFBUBRPCO-QNGOZBTKSA-N 0 0 303.361 5.238 10 30 DKEERN COc1cccc(/C=N\c2ccc(Nc3ccccc3)cc2)c1 ZINC000000524315 180813092 /nfs/dbraw/zinc/81/30/92/180813092.db2.gz RANMOWITHBHGEZ-QNGOZBTKSA-N 0 0 302.377 5.189 10 30 DKEERN Clc1ccc(/N=C/c2cccc3ccccc23)cc1Cl ZINC000000575458 180824984 /nfs/dbraw/zinc/82/49/84/180824984.db2.gz KROPIOUZZJACQH-RGVLZGJSSA-N 0 0 300.188 5.897 10 30 DKEERN N#Cc1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000000584385 180826682 /nfs/dbraw/zinc/82/66/82/180826682.db2.gz RTBVOFGULWQPCZ-UFWORHAWSA-N 0 0 309.583 5.269 10 30 DKEERN COc1ccccc1/C=N/c1cc(Cl)c(Cl)cc1Cl ZINC000000584484 180826749 /nfs/dbraw/zinc/82/67/49/180826749.db2.gz QBMBGASMAFGWEF-QGMBQPNBSA-N 0 0 314.599 5.406 10 30 DKEERN Fc1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000000584490 180826361 /nfs/dbraw/zinc/82/63/61/180826361.db2.gz RTTANKXEMRFRPL-CNHKJKLMSA-N 0 0 302.563 5.537 10 30 DKEERN O=C1/C(=C/C=C/c2ccccc2)CC/C1=C\C=C\c1ccccc1 ZINC000001024620 563915673 /nfs/dbraw/zinc/91/56/73/563915673.db2.gz QMOAOGJBIBSQOO-AWKIKHLOSA-N 0 0 312.412 5.629 10 30 DKEERN O=[N+]([O-])c1cc(/C=N/c2ccc3ccccc3c2)ccc1Cl ZINC000001227586 180849799 /nfs/dbraw/zinc/84/97/99/180849799.db2.gz MWLHHGXMQSMPAI-YBFXNURJSA-N 0 0 310.740 5.152 10 30 DKEERN COc1ccc2ccccc2c1/C=N/c1ccc2ccccc2c1 ZINC000001229121 180850620 /nfs/dbraw/zinc/85/06/20/180850620.db2.gz CJAOOSMXGKIKDP-HZHRSRAPSA-N 0 0 311.384 5.752 10 30 DKEERN C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O ZINC000001530831 180871727 /nfs/dbraw/zinc/87/17/27/180871727.db2.gz QHMBSVQNZZTUGM-MSOLQXFVSA-N 0 0 314.469 5.847 10 30 biogenic,in-vitro DKEERN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O ZINC000001530832 180871210 /nfs/dbraw/zinc/87/12/10/180871210.db2.gz QHMBSVQNZZTUGM-QZTJIDSGSA-N 0 0 314.469 5.847 10 30 biogenic,in-vitro DKEERN CCCCCCCCCCCc1cc(=O)c2ccccc2n1C ZINC000001554395 563857698 /nfs/dbraw/zinc/85/76/98/563857698.db2.gz ZLIHBZFNMQLPOT-UHFFFAOYSA-N 0 0 313.485 5.612 10 30 biogenic,in-vitro DKEERN Fc1ccc(-c2csc(N=NC=CCc3ccccc3)n2)cc1 ZINC000001770546 257211538 /nfs/dbraw/zinc/21/15/38/257211538.db2.gz HLGOXGBDTNWXIK-LIJKSJPWSA-N 0 0 323.396 5.060 10 30 DKEERN C=CCSc1ncnc2scc(-c3ccc(C)c(C)c3)c21 ZINC000001935903 180902963 /nfs/dbraw/zinc/90/29/63/180902963.db2.gz JBKWEYDMBMQWMA-UHFFFAOYSA-N 0 0 312.463 5.253 10 30 DKEERN CC(C)(C)SCCSC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000002149055 180912133 /nfs/dbraw/zinc/91/21/33/180912133.db2.gz FGLLLXZNBRZFPT-HNNXBMFYSA-N 0 0 320.523 5.282 10 30 DKEERN C=C1SC(Nc2cccc(Cl)c2C)=NC12CCCCC2 ZINC000002160824 563798964 /nfs/dbraw/zinc/79/89/64/563798964.db2.gz HRHAYYSSMQFLGY-UHFFFAOYSA-N 0 0 306.862 5.189 10 30 DKEERN CCCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1 ZINC000002522866 331471178 /nfs/dbraw/zinc/47/11/78/331471178.db2.gz CDYNAVAHDOMZAZ-CJLVFECKSA-N 0 0 306.409 5.268 10 30 DKEERN O=C(/C=C/C1CCCCC1)c1ccccc1OCc1ccccc1 ZINC000002570502 331471156 /nfs/dbraw/zinc/47/11/56/331471156.db2.gz GWHBAELYCNPWES-FOCLMDBBSA-N 0 0 320.432 5.585 10 30 DKEERN CC(=O)c1cccc(N=Cc2c3ccccc3cc3ccccc32)c1 ZINC000003024759 180977000 /nfs/dbraw/zinc/97/70/00/180977000.db2.gz YSWOOYSTRIYHND-BUVRLJJBSA-N 0 0 323.395 5.946 10 30 DKEERN Clc1c2ccccc2c(/C=N/N2CCCCC2)c2ccccc12 ZINC000003265391 180998271 /nfs/dbraw/zinc/99/82/71/180998271.db2.gz IHZXYFBZGNIELF-HYARGMPZSA-N 0 0 322.839 5.466 10 30 DKEERN Cc1ccc(/C=N/n2c(=S)scc2-c2ccccc2)cc1 ZINC000003604403 181039369 /nfs/dbraw/zinc/03/93/69/181039369.db2.gz SRANDCPSMJNFCK-WOJGMQOQSA-N 0 0 310.447 5.137 10 30 in-man DKEERN CS/C(=N/c1cccnc1)SCc1ccccc1Cl ZINC000003608060 525285538 /nfs/dbraw/zinc/28/55/38/525285538.db2.gz DCBYRNWJPOOCQW-VKAVYKQESA-N 0 0 308.859 5.019 10 30 DKEERN CCCCCCCCCC(=O)CCc1ccc(O)c(OC)c1 ZINC000003610022 560123901 /nfs/dbraw/zinc/12/39/01/560123901.db2.gz TYQRTQZWHUXDLG-UHFFFAOYSA-N 0 0 306.446 5.043 10 30 endogenous,in-man DKEERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2CC=O ZINC000004095488 560193382 /nfs/dbraw/zinc/19/33/82/560193382.db2.gz UJWPMRYSXHLYMB-GCOKGBOCSA-N 0 0 302.502 5.624 10 30 in-vitro DKEERN C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O ZINC000004097407 181072912 /nfs/dbraw/zinc/07/29/12/181072912.db2.gz QHMBSVQNZZTUGM-ROUUACIJSA-N 0 0 314.469 5.847 10 30 biogenic,in-vitro DKEERN CCCC/N=C(\c1ccccc1Cl)c1cc(Cl)ccc1O ZINC000004216034 181085383 /nfs/dbraw/zinc/08/53/83/181085383.db2.gz ZGLIFVFRIOKQLE-LVZFUZTISA-N 0 0 322.235 5.337 10 30 in-man DKEERN CC(C)C1=CC(=Nc2nc3ccccc3s2)C=C(C(C)C)C1=O ZINC000004269586 181089943 /nfs/dbraw/zinc/08/99/43/181089943.db2.gz CUBCIORQMQFKNX-UHFFFAOYSA-N 0 0 324.449 5.116 10 30 DKEERN CC(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1 ZINC000004276677 181091320 /nfs/dbraw/zinc/09/13/20/181091320.db2.gz IOZUZUCVUOOSHK-NTEUORMPSA-N 0 0 300.401 5.859 10 30 DKEERN O=C(ON=C1CCCCCCCCCCC1)C1CCCCC1 ZINC000004276966 181091423 /nfs/dbraw/zinc/09/14/23/181091423.db2.gz YZQRUQWFYLCQRN-UHFFFAOYSA-N 0 0 307.478 5.771 10 30 DKEERN O=C(/C=C/c1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1 ZINC000004280406 181092474 /nfs/dbraw/zinc/09/24/74/181092474.db2.gz SZULUGHAPLIYLO-KXKDPZRNSA-N 0 0 317.215 5.244 10 30 DKEERN O=C(/C=C/c1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccccc1 ZINC000004280407 181092223 /nfs/dbraw/zinc/09/22/23/181092223.db2.gz SZULUGHAPLIYLO-YCABEKBOSA-N 0 0 317.215 5.244 10 30 DKEERN O=C(/C=C/c1ccccc1)c1ccc([C@@H]2CC2(Cl)Cl)cc1 ZINC000004280408 181092587 /nfs/dbraw/zinc/09/25/87/181092587.db2.gz FAROOPRYVAAPPP-RFKZRZAASA-N 0 0 317.215 5.244 10 30 DKEERN O=C(/C=C/c1ccccc1)c1ccc([C@H]2CC2(Cl)Cl)cc1 ZINC000004280409 181092280 /nfs/dbraw/zinc/09/22/80/181092280.db2.gz FAROOPRYVAAPPP-HKUPYCBJSA-N 0 0 317.215 5.244 10 30 DKEERN O=C(/C=C/c1ccccc1)c1ccc2c(ccc3ccccc32)c1 ZINC000004280466 181092538 /nfs/dbraw/zinc/09/25/38/181092538.db2.gz LUJIHZCAANPPOD-XNTDXEJSSA-N 0 0 308.380 5.889 10 30 DKEERN O=C(/C=C/c1ccccc1)c1cc2ccccc2c2ccccc12 ZINC000004280469 181092127 /nfs/dbraw/zinc/09/21/27/181092127.db2.gz OWQHHVXZBUZKCN-CCEZHUSRSA-N 0 0 308.380 5.889 10 30 DKEERN Cc1cccc(C(=O)/C=C/c2c3ccccc3cc3ccccc32)c1 ZINC000004280534 181092502 /nfs/dbraw/zinc/09/25/02/181092502.db2.gz QOFCRVVWWSBYQB-BUHFOSPRSA-N 0 0 322.407 6.198 10 30 DKEERN Cc1ccccc1N=NC(N=Nc1ccccc1)c1ccccc1 ZINC000004737555 181144321 /nfs/dbraw/zinc/14/43/21/181144321.db2.gz KSUKLVGDPSNHPH-JVVTXYFXSA-N 0 0 314.392 5.553 10 30 DKEERN Cc1cccc2c(C)cc(SCc3ccc(C#N)cc3)nc12 ZINC000004801512 181153509 /nfs/dbraw/zinc/15/35/09/181153509.db2.gz PBBONWMMYLCXQF-UHFFFAOYSA-N 0 0 304.418 5.016 10 30 DKEERN O=C1C=C(Nc2cccc3ccccc32)C[C@@H](c2ccccc2)C1 ZINC000004867765 181165653 /nfs/dbraw/zinc/16/56/53/181165653.db2.gz XTCBLIFLDUUYIE-GOSISDBHSA-N 0 0 313.400 5.282 10 30 DKEERN O=C1C=C(Nc2cccc3ccccc32)C[C@H](c2ccccc2)C1 ZINC000004867767 181165909 /nfs/dbraw/zinc/16/59/09/181165909.db2.gz XTCBLIFLDUUYIE-SFHVURJKSA-N 0 0 313.400 5.282 10 30 DKEERN CSc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000004924016 181173527 /nfs/dbraw/zinc/17/35/27/181173527.db2.gz RNJVLDZMORJPSY-LTGZKZEYSA-N 0 0 318.445 5.581 10 30 DKEERN Cc1ccc(NN=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000004925160 524913693 /nfs/dbraw/zinc/91/36/93/524913693.db2.gz WWGMRCSTYJFJHZ-RCCKNPSSSA-N 0 0 302.377 5.233 10 30 DKEERN Cc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 ZINC000004925909 181173531 /nfs/dbraw/zinc/17/35/31/181173531.db2.gz AFUIHSULLXFUBB-CJLVFECKSA-N 0 0 300.405 5.036 10 30 DKEERN Cc1ccc(NN=Cc2cccc(C(F)(F)F)c2)cc1Cl ZINC000004933331 181175135 /nfs/dbraw/zinc/17/51/35/181175135.db2.gz CVPYQOWLKSHETO-AWQFTUOYSA-N 0 0 312.722 5.113 10 30 DKEERN Cc1ccc(NN=Cc2ccc(C(C)(C)C)cc2)cc1Cl ZINC000004933336 181174884 /nfs/dbraw/zinc/17/48/84/181174884.db2.gz XGRJAVQOYDKJQM-UDWIEESQSA-N 0 0 300.833 5.392 10 30 DKEERN C=CC/C=C/C/C=C/CCCCCCCc1cc(O)cc(O)c1 ZINC000005157592 181211836 /nfs/dbraw/zinc/21/18/36/181211836.db2.gz OOXBEOHCOCMKAC-AOSYACOCSA-N 0 0 314.469 6.060 10 30 endogenous,in-man DKEERN N#Cc1ccccc1COc1cc(Cl)c(Cl)cc1Cl ZINC000005167908 181212711 /nfs/dbraw/zinc/21/27/11/181212711.db2.gz UGJQCWWZGMQZAZ-UHFFFAOYSA-N 0 0 312.583 5.097 10 30 DKEERN Cc1c(C)c(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1C ZINC000005212006 181217537 /nfs/dbraw/zinc/21/75/37/181217537.db2.gz UHUYCLOSWNTDLW-MDZDMXLPSA-N 0 0 323.392 5.033 10 30 DKEERN Cc1c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc12 ZINC000005212210 181217900 /nfs/dbraw/zinc/21/79/00/181217900.db2.gz RXVJVXBULLKKHZ-ZHACJKMWSA-N 0 0 323.373 5.014 10 30 DKEERN Cc1c(/C=C/C(=O)c2ccccc2Cl)sc2ccccc12 ZINC000005212211 181217596 /nfs/dbraw/zinc/21/75/96/181217596.db2.gz DMJNUABMPQFINW-ZHACJKMWSA-N 0 0 312.821 5.759 10 30 DKEERN Cc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c(C)c1 ZINC000005212398 181217649 /nfs/dbraw/zinc/21/76/49/181217649.db2.gz FDJGDTIMOAIGGS-CMDGGOBGSA-N 0 0 305.204 5.506 10 30 DKEERN Cc1cccc2c(C)cc(SCc3ccccc3C#N)nc12 ZINC000005230869 181219072 /nfs/dbraw/zinc/21/90/72/181219072.db2.gz RPJUJOFEWGRBSS-UHFFFAOYSA-N 0 0 304.418 5.016 10 30 DKEERN O=C(/C=C/c1ccc(Cl)cc1)c1c(Cl)cccc1Cl ZINC000005248564 181221041 /nfs/dbraw/zinc/22/10/41/181221041.db2.gz GYHMQXCJCPRCGJ-RMKNXTFCSA-N 0 0 311.595 5.543 10 30 DKEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc3ccccc3c2)cc1 ZINC000005250236 181221629 /nfs/dbraw/zinc/22/16/29/181221629.db2.gz KVLRJTMCGCNSIX-CJLVFECKSA-N 0 0 317.436 5.132 10 30 DKEERN Cc1cc(C)c(/C=N\c2ccc(Oc3ccccc3)cc2)c(C)c1 ZINC000005276980 181225641 /nfs/dbraw/zinc/22/56/41/181225641.db2.gz MAXKFTMPCZSKHZ-HAHDFKILSA-N 0 0 315.416 6.155 10 30 DKEERN O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1Cl ZINC000005277869 181225822 /nfs/dbraw/zinc/22/58/22/181225822.db2.gz KDUCRYZJQJJHNO-CMDGGOBGSA-N 0 0 311.595 5.543 10 30 DKEERN O=C(/C=C/c1ccc2ccccc2c1)c1cccc2ccccc21 ZINC000005280538 181225844 /nfs/dbraw/zinc/22/58/44/181225844.db2.gz BRXUULTVCRVLCB-FYWRMAATSA-N 0 0 308.380 5.889 10 30 DKEERN CCCC1CCC(C2CCC(Br)(C#N)CC2)CC1 ZINC000005308117 563329780 /nfs/dbraw/zinc/32/97/80/563329780.db2.gz ZOMGUVBQQWEHHB-UHFFFAOYSA-N 0 0 312.295 5.440 10 30 DKEERN CCCC[C@](C#Cc1ccccc1)(Cc1ccccc1)OCC ZINC000005309870 181228456 /nfs/dbraw/zinc/22/84/56/181228456.db2.gz CXBSQYOOXMYLLB-QFIPXVFZSA-N 0 0 306.449 5.246 10 30 DKEERN CCCC[C@@](C#Cc1ccccc1)(Cc1ccccc1)OCC ZINC000005310199 181228398 /nfs/dbraw/zinc/22/83/98/181228398.db2.gz CXBSQYOOXMYLLB-JOCHJYFZSA-N 0 0 306.449 5.246 10 30 DKEERN CCN(CC)c1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1 ZINC000005311782 181228458 /nfs/dbraw/zinc/22/84/58/181228458.db2.gz YDLSUTBSBDUAQS-UDWIEESQSA-N 0 0 321.251 5.590 10 30 DKEERN COc1ccccc1/C=N\c1ccc(Nc2ccccc2)cc1 ZINC000005335700 181231037 /nfs/dbraw/zinc/23/10/37/181231037.db2.gz NPERIDQRPKCPNB-QNGOZBTKSA-N 0 0 302.377 5.189 10 30 DKEERN Cc1ccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)s1 ZINC000005342908 181231770 /nfs/dbraw/zinc/23/17/70/181231770.db2.gz MBVOHTRYOTUAHV-PIYCVYLUSA-N 0 0 305.406 6.223 10 30 DKEERN Cc1ccsc1/C=N\c1ccc(/N=N/c2ccccc2)cc1 ZINC000005344038 181231787 /nfs/dbraw/zinc/23/17/87/181231787.db2.gz LGRMKKWWHAFBEM-PIYCVYLUSA-N 0 0 305.406 6.223 10 30 DKEERN CSc1nc2ccc(/N=C/c3c[nH]c4ccccc34)cc2s1 ZINC000005353783 181233932 /nfs/dbraw/zinc/23/39/32/181233932.db2.gz VUZTZBPIWRQSOK-GIJQJNRQSA-N 0 0 323.446 5.250 10 30 DKEERN COc1ccccc1/C=N\c1ccc(/N=N/c2ccccc2)cc1 ZINC000005361793 181234564 /nfs/dbraw/zinc/23/45/64/181234564.db2.gz NNXARXTZNMMBDS-QYINSJCOSA-N 0 0 315.376 5.861 10 30 DKEERN N#Cc1ccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)cc1 ZINC000005369952 181235287 /nfs/dbraw/zinc/23/52/87/181235287.db2.gz YGLJEWQXTHIOSD-JZGVUXKISA-N 0 0 310.360 5.724 10 30 DKEERN Clc1cccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)c1 ZINC000005369960 181235066 /nfs/dbraw/zinc/23/50/66/181235066.db2.gz DXJMLWRUDQGYNS-FFRCMLGQSA-N 0 0 319.795 6.506 10 30 DKEERN Clc1ccccc1/C=N\c1ccc(/N=N/c2ccccc2)cc1 ZINC000005369966 181235366 /nfs/dbraw/zinc/23/53/66/181235366.db2.gz JQZAKZOQYBDDHL-FFRCMLGQSA-N 0 0 319.795 6.506 10 30 DKEERN CC(C)(C)c1cc(C=NNc2ccccc2)cc(C(C)(C)C)c1O ZINC000005379824 181236548 /nfs/dbraw/zinc/23/65/48/181236548.db2.gz VFKQKJNSBAUCPK-HYARGMPZSA-N 0 0 324.468 5.433 10 30 DKEERN Cc1ccc(N=NC(N=Nc2ccccc2)c2ccccc2)cc1 ZINC000005380393 181237432 /nfs/dbraw/zinc/23/74/32/181237432.db2.gz TYLDKKLAWINVKP-JVVTXYFXSA-N 0 0 314.392 5.553 10 30 DKEERN Fc1ccc(C(N=Nc2ccccc2)N=Nc2ccccc2)cc1 ZINC000005483141 181248672 /nfs/dbraw/zinc/24/86/72/181248672.db2.gz IHGJDEDZGVMUGG-IEDQNEBGSA-N 0 0 318.355 5.383 10 30 DKEERN O=C(/C=C/c1ccccc1)c1ccc(C#Cc2ccccc2)s1 ZINC000005515202 181252546 /nfs/dbraw/zinc/25/25/46/181252546.db2.gz GUHHAZSXQKFBOV-NTCAYCPXSA-N 0 0 314.409 5.044 10 30 DKEERN O=C(/C=C/c1cccs1)c1ccc(C#Cc2ccccc2)s1 ZINC000005515420 181252569 /nfs/dbraw/zinc/25/25/69/181252569.db2.gz YRMZJXOVEIERDP-ZRDIBKRKSA-N 0 0 320.438 5.106 10 30 DKEERN Clc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000005519151 181252459 /nfs/dbraw/zinc/25/24/59/181252459.db2.gz CTPJUZMODBHJDQ-RCCKNPSSSA-N 0 0 306.796 5.512 10 30 DKEERN Clc1cc(Cl)c(NN=Cc2ccsc2)c(Cl)c1 ZINC000005605233 181263108 /nfs/dbraw/zinc/26/31/08/181263108.db2.gz CGBRXWVUCNSAPQ-PJQLUOCWSA-N 0 0 305.617 5.154 10 30 DKEERN CCC(C)N=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000005614162 181263975 /nfs/dbraw/zinc/26/39/75/181263975.db2.gz KLRPQPCVVZXSQR-IUXPMGMMSA-N 0 0 314.241 5.315 10 30 DKEERN Cc1nc(-c2ccsc2)sc1C(=O)/C=C/c1cccs1 ZINC000005724600 181276860 /nfs/dbraw/zinc/27/68/60/181276860.db2.gz SSFPWJAEQRERJL-SNAWJCMRSA-N 0 0 317.460 5.138 10 30 DKEERN O=C(/C=C/c1cccs1)c1ccc2oc3ccccc3c2c1 ZINC000005777051 181282893 /nfs/dbraw/zinc/28/28/93/181282893.db2.gz AGODEURVKRJSFC-CMDGGOBGSA-N 0 0 304.370 5.544 10 30 DKEERN Clc1cccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000005816394 181286300 /nfs/dbraw/zinc/28/63/00/181286300.db2.gz BPVDEMBTZLWSTQ-CNHKJKLMSA-N 0 0 319.018 6.051 10 30 DKEERN CCCCc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1 ZINC000005832218 181287681 /nfs/dbraw/zinc/28/76/81/181287681.db2.gz GQJHPVOLXNKXKB-UHFFFAOYSA-N 0 0 313.404 5.025 10 30 DKEERN Clc1ccc(/C=N/c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000005861919 181290407 /nfs/dbraw/zinc/29/04/07/181290407.db2.gz KBACTCODSKTOMQ-CNHKJKLMSA-N 0 0 319.018 6.051 10 30 DKEERN Clc1ccccc1/C=N/c1cc(Cl)c(Cl)cc1Cl ZINC000005866688 181291067 /nfs/dbraw/zinc/29/10/67/181291067.db2.gz GNTNVNHQDZTVFO-CNHKJKLMSA-N 0 0 319.018 6.051 10 30 DKEERN Cc1ccc(O)c(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000005927043 181296971 /nfs/dbraw/zinc/29/69/71/181296971.db2.gz SSAZJQLLKBUADP-UCQKPKSFSA-N 0 0 311.384 5.758 10 30 DKEERN N#Cc1ccc(/N=C\c2c3ccccc3cc3ccccc32)cc1 ZINC000005949002 181300000 /nfs/dbraw/zinc/30/00/00/181300000.db2.gz DVEKRFWBAHGMLG-IWIPYMOSSA-N 0 0 306.368 5.615 10 30 DKEERN N#Cc1cccc(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000005949009 181300144 /nfs/dbraw/zinc/30/01/44/181300144.db2.gz VNQXUAPNDIVOGB-IWIPYMOSSA-N 0 0 306.368 5.615 10 30 DKEERN OCc1cccc(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000005949011 181300044 /nfs/dbraw/zinc/30/00/44/181300044.db2.gz DLCJMWWIGRBBTH-UCQKPKSFSA-N 0 0 311.384 5.236 10 30 DKEERN CCOc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 ZINC000005953558 181300168 /nfs/dbraw/zinc/30/01/68/181300168.db2.gz IFNHAFYSVMXDCX-OQKWZONESA-N 0 0 316.404 5.258 10 30 DKEERN CCc1ccc(C(=O)/C=C/c2ccc(-c3ccc(C)cc3)o2)cc1 ZINC000005954357 563331164 /nfs/dbraw/zinc/33/11/64/563331164.db2.gz YNHAXDVYXRRHBF-WYMLVPIESA-N 0 0 316.400 5.714 10 30 DKEERN CCc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1 ZINC000005954358 523876690 /nfs/dbraw/zinc/87/66/90/523876690.db2.gz ARWFBGWTTZTVPK-WYMLVPIESA-N 0 0 302.373 5.405 10 30 DKEERN N#Cc1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1 ZINC000005958045 181300910 /nfs/dbraw/zinc/30/09/10/181300910.db2.gz WRMUKLYDMFNAMH-UHFFFAOYSA-N 0 0 312.583 5.097 10 30 DKEERN N#Cc1ccc(COc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000005958326 181300730 /nfs/dbraw/zinc/30/07/30/181300730.db2.gz GLKSMRXLJPLCJX-UHFFFAOYSA-N 0 0 312.583 5.097 10 30 DKEERN COc1ccccc1-c1ccc(/C=C/C(=O)c2ccc(C)cc2)o1 ZINC000006190130 524270856 /nfs/dbraw/zinc/27/08/56/524270856.db2.gz CQDMOKZWOAEXEK-ACCUITESSA-N 0 0 318.372 5.160 10 30 DKEERN Fc1cccc(Cl)c1/C=N/N(c1ccccc1)c1ccccc1 ZINC000006240521 181321801 /nfs/dbraw/zinc/32/18/01/181321801.db2.gz HEAINMONSXOJMQ-HYARGMPZSA-N 0 0 324.786 5.651 10 30 DKEERN Clc1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1 ZINC000006240540 181321825 /nfs/dbraw/zinc/32/18/25/181321825.db2.gz LPRAQUCMQJCNKA-RCCKNPSSSA-N 0 0 306.796 5.512 10 30 DKEERN CC1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1 ZINC000006338428 181331788 /nfs/dbraw/zinc/33/17/88/181331788.db2.gz ZHDAXGCYNXSIAE-BQWARBPISA-N 0 0 324.370 5.431 10 30 DKEERN CCN(CC)c1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1 ZINC000006341487 181332256 /nfs/dbraw/zinc/33/22/56/181332256.db2.gz KUAVDBXVKNBMRJ-SDNWHVSQSA-N 0 0 319.404 5.175 10 30 DKEERN N#Cc1c(=S)[nH]c(/C=C/c2ccccc2)cc1-c1ccccc1 ZINC000006343950 181332619 /nfs/dbraw/zinc/33/26/19/181332619.db2.gz PCPFQCAKLPBRLB-VAWYXSNFSA-N 0 0 314.413 5.453 10 30 DKEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1ccc(Cl)cc1Cl)C2 ZINC000006394776 181337207 /nfs/dbraw/zinc/33/72/07/181337207.db2.gz ULBSAGUHLPYFKF-OTILVPNISA-N 0 0 324.251 5.421 10 30 DKEERN CC1(C)[C@H]2CC[C@]1(C)/C(=N/C(=O)c1cccc3ccccc31)C2 ZINC000006394783 181337412 /nfs/dbraw/zinc/33/74/12/181337412.db2.gz NJAUAVBOKXJGQK-OWHUTSCVSA-N 0 0 305.421 5.267 10 30 DKEERN Brc1ccc(C#Cc2cc3ccccc3s2)cc1 ZINC000006402996 181338390 /nfs/dbraw/zinc/33/83/90/181338390.db2.gz SFQJBTBQCONHMX-UHFFFAOYSA-N 0 0 313.219 5.064 10 30 DKEERN O/N=C1\c2ccccc2N=C1c1ccc(C2CCCCC2)cc1 ZINC000006455128 181342264 /nfs/dbraw/zinc/34/22/64/181342264.db2.gz JKCDPMDEWLXVTJ-LSDHQDQOSA-N 0 0 304.393 5.047 10 30 DKEERN CC(C)(C)C1=CC(=C/N=N/c2ccccc2)C=C(C(C)(C)C)C1=O ZINC000006563295 181355716 /nfs/dbraw/zinc/35/57/16/181355716.db2.gz CFYJFPMTCPPAJI-GHVJWSGMSA-N 0 0 322.452 6.182 10 30 DKEERN C(=N/c1cccc(-c2nc3ccccc3[nH]2)c1)\c1cccs1 ZINC000006598548 181359463 /nfs/dbraw/zinc/35/94/63/181359463.db2.gz VNFYKDRKUDGYBP-XDHOZWIPSA-N 0 0 303.390 5.042 10 30 DKEERN Cc1ccc(NN=Cc2ccc(Cl)c(Cl)c2)cc1Cl ZINC000006674044 181369492 /nfs/dbraw/zinc/36/94/92/181369492.db2.gz KWBUCWKETJSNBV-QGMBQPNBSA-N 0 0 313.615 5.401 10 30 DKEERN Cc1ccc(NN=Cc2ccccc2C(F)(F)F)cc1Cl ZINC000006674049 181369457 /nfs/dbraw/zinc/36/94/57/181369457.db2.gz CWUFIDNKYJYCFG-AWQFTUOYSA-N 0 0 312.722 5.113 10 30 DKEERN Fc1ccc(NN=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000006674981 181369486 /nfs/dbraw/zinc/36/94/86/181369486.db2.gz PMZHPELXHAYOSY-KGENOOAVSA-N 0 0 306.340 5.064 10 30 DKEERN Cc1ccc(C)c(/N=C/c2cccc(OCc3ccccc3)c2)c1 ZINC000008368264 181552050 /nfs/dbraw/zinc/55/20/50/181552050.db2.gz SHYPEBWHXGFDMV-HZHRSRAPSA-N 0 0 315.416 5.633 10 30 DKEERN O=[N+]([O-])c1cccc(/N=C/c2cccc(-c3cccs3)c2)c1 ZINC000008513471 181561028 /nfs/dbraw/zinc/56/10/28/181561028.db2.gz LWKNTPBKALDNCX-LDADJPATSA-N 0 0 308.362 5.074 10 30 DKEERN CCCCCCC[NH2+][C@H]1CCC[C@@H]1CCCCCCC(=O)[O-] ZINC000008860463 181588285 /nfs/dbraw/zinc/58/82/85/181588285.db2.gz RZZNGDIYQSCFGK-ROUUACIJSA-N 0 0 311.510 5.140 10 30 DKEERN C=C(C)COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000009813090 181640852 /nfs/dbraw/zinc/64/08/52/181640852.db2.gz OIFMHWAADAEEFX-UHFFFAOYSA-N 0 0 323.436 5.191 10 30 DKEERN C=C(C)COc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009822609 181641820 /nfs/dbraw/zinc/64/18/20/181641820.db2.gz KOSGONJWLFCZNK-UHFFFAOYSA-N 0 0 323.436 5.191 10 30 DKEERN C=C(C)COc1ccccc1C(=O)Nc1cccc2ccccc21 ZINC000009877397 181645036 /nfs/dbraw/zinc/64/50/36/181645036.db2.gz MKHNERWDEVEFNR-UHFFFAOYSA-N 0 0 317.388 5.047 10 30 DKEERN C=C(C)COc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000010451693 517315273 /nfs/dbraw/zinc/31/52/73/517315273.db2.gz RZVNHGYYTNPYPI-UHFFFAOYSA-N 0 0 309.409 5.017 10 30 DKEERN C=C(C)COc1ccccc1NC(=O)c1ccc(C(C)C)cc1 ZINC000010451701 181671022 /nfs/dbraw/zinc/67/10/22/181671022.db2.gz LTLRHAYVZCZQCN-UHFFFAOYSA-N 0 0 309.409 5.017 10 30 DKEERN C=C(C)COc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 ZINC000010451703 181670974 /nfs/dbraw/zinc/67/09/74/181670974.db2.gz PFYFDMFMRNLXPC-UHFFFAOYSA-N 0 0 309.409 5.017 10 30 DKEERN C=C(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](O)CO ZINC000012153064 290939272 /nfs/dbraw/zinc/93/92/72/290939272.db2.gz KDJDYRMHRJLXAB-GGPKGHCWSA-N 0 0 312.538 5.335 10 30 biogenic,in-vitro DKEERN CS/C(=N\c1cccnc1)SCc1ccccc1Cl ZINC000013209230 525285143 /nfs/dbraw/zinc/28/51/43/525285143.db2.gz DCBYRNWJPOOCQW-SAPNQHFASA-N 0 0 308.859 5.019 10 30 DKEERN C=C(C)COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 ZINC000013627409 181870354 /nfs/dbraw/zinc/87/03/54/181870354.db2.gz KHASVLILGBILNC-UHFFFAOYSA-N 0 0 317.388 5.047 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1sccc1C)N2 ZINC000014456037 181951959 /nfs/dbraw/zinc/95/19/59/181951959.db2.gz RDFUTLUEYRFDJM-FCEWJHQRSA-N 0 0 323.461 5.448 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1sccc1C)N2 ZINC000014456038 181952003 /nfs/dbraw/zinc/95/20/03/181952003.db2.gz RDFUTLUEYRFDJM-FRQCXROJSA-N 0 0 323.461 5.448 10 30 DKEERN C=CCOc1cccc2c1N[C@H](c1sccc1C)[C@@H]1CC=C[C@H]21 ZINC000014456073 181952299 /nfs/dbraw/zinc/95/22/99/181952299.db2.gz JSMRUJMQBUJTLD-OGWOLHLISA-N 0 0 323.461 5.448 10 30 DKEERN C=CCOc1cccc2c1N[C@H](c1ccc(C)s1)[C@@H]1CC=C[C@H]21 ZINC000014456730 181952305 /nfs/dbraw/zinc/95/23/05/181952305.db2.gz AZXFEKFCTPYYHC-KKVAFCGZSA-N 0 0 323.461 5.448 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccc(C)s1)[C@H]1CC=C[C@H]21 ZINC000014456733 181952020 /nfs/dbraw/zinc/95/20/20/181952020.db2.gz AZXFEKFCTPYYHC-PTSWNOGYSA-N 0 0 323.461 5.448 10 30 DKEERN Cc1cc(C)c([C@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)c(C)c1 ZINC000014457659 181952792 /nfs/dbraw/zinc/95/27/92/181952792.db2.gz FOSHDZGXHUQFSB-SVMVAKDDSA-N 0 0 314.432 5.310 10 30 DKEERN Cc1cc(C)c([C@@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)c(C)c1 ZINC000014457660 181952823 /nfs/dbraw/zinc/95/28/23/181952823.db2.gz FOSHDZGXHUQFSB-NJNPRVFISA-N 0 0 314.432 5.310 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000014460221 181953067 /nfs/dbraw/zinc/95/30/67/181953067.db2.gz DQTYJLYAOJCRSC-FCEWJHQRSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@H]21 ZINC000014460236 181953326 /nfs/dbraw/zinc/95/33/26/181953326.db2.gz NEAKMVZDHXILFH-LZLYRXPVSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21 ZINC000014460238 181953306 /nfs/dbraw/zinc/95/33/06/181953306.db2.gz NEAKMVZDHXILFH-XYJFISCASA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21 ZINC000014460239 181953384 /nfs/dbraw/zinc/95/33/84/181953384.db2.gz NEAKMVZDHXILFH-BQFCYCMXSA-N 0 0 306.796 5.038 10 30 DKEERN CC(C)c1ccc([C@@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000014462609 181953166 /nfs/dbraw/zinc/95/31/66/181953166.db2.gz KPGTYSGPBBTJDK-IPJJNNNSSA-N 0 0 314.432 5.508 10 30 DKEERN CC(C)c1ccc([C@@H]2Nc3c(C#N)cccc3[C@H]3C=CC[C@H]32)cc1 ZINC000014462636 181953115 /nfs/dbraw/zinc/95/31/15/181953115.db2.gz ZVYGFJIJGLOJOI-ZVDOUQERSA-N 0 0 314.432 5.508 10 30 DKEERN N#Cc1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21 ZINC000014464869 181953604 /nfs/dbraw/zinc/95/36/04/181953604.db2.gz JMCQCLKGRXXARE-NUJGCVRESA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 ZINC000014465879 181953759 /nfs/dbraw/zinc/95/37/59/181953759.db2.gz APCUYBLPUZMKNZ-KSMMKXTCSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2 ZINC000014465881 181953772 /nfs/dbraw/zinc/95/37/72/181953772.db2.gz APCUYBLPUZMKNZ-IQUTYRLHSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 ZINC000014465883 181953919 /nfs/dbraw/zinc/95/39/19/181953919.db2.gz APCUYBLPUZMKNZ-NJSLBKSFSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21 ZINC000014465904 181953843 /nfs/dbraw/zinc/95/38/43/181953843.db2.gz QMFBIJCURQSFID-ZXYWRSMDSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc3ccccc3c1)N2 ZINC000014475039 181954146 /nfs/dbraw/zinc/95/41/46/181954146.db2.gz YZHDEBJQFFZIAQ-MZKRTTBSSA-N 0 0 322.411 5.538 10 30 DKEERN N#Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc3ccccc3c1)N2 ZINC000014475043 181954248 /nfs/dbraw/zinc/95/42/48/181954248.db2.gz YZHDEBJQFFZIAQ-JTAQYXEDSA-N 0 0 322.411 5.538 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1ccc3ccccc3c1)[C@@H]1CC=C[C@H]21 ZINC000014475068 181954104 /nfs/dbraw/zinc/95/41/04/181954104.db2.gz GQFQZGAVFMUVDX-TUNNFDKTSA-N 0 0 322.411 5.538 10 30 DKEERN N#Cc1cccc2c1N[C@@H](c1ccc3ccccc3c1)[C@H]1CC=C[C@H]21 ZINC000014475074 181954965 /nfs/dbraw/zinc/95/49/65/181954965.db2.gz GQFQZGAVFMUVDX-ONTIZHBOSA-N 0 0 322.411 5.538 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C)N2 ZINC000014478886 181954811 /nfs/dbraw/zinc/95/48/11/181954811.db2.gz QSMQKHUGSNJSNU-NNMXDRDESA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1C)N2 ZINC000014478887 181954802 /nfs/dbraw/zinc/95/48/02/181954802.db2.gz QSMQKHUGSNJSNU-JQVVWYNYSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1cccc2c1N[C@H](c1ccccc1C)[C@@H]1CC=C[C@H]21 ZINC000014478922 181954754 /nfs/dbraw/zinc/95/47/54/181954754.db2.gz RTCFHAXKLLFYML-WAOWUJCRSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccccc1C)[C@@H]1CC=C[C@H]21 ZINC000014478923 181954749 /nfs/dbraw/zinc/95/47/49/181954749.db2.gz RTCFHAXKLLFYML-UEXGIBASSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccccc1C)[C@H]1CC=C[C@H]21 ZINC000014478925 181954831 /nfs/dbraw/zinc/95/48/31/181954831.db2.gz RTCFHAXKLLFYML-WFXMLNOXSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(C)c1)N2 ZINC000014480187 181955168 /nfs/dbraw/zinc/95/51/68/181955168.db2.gz SBMMVGUQILDFKD-CNNODRBYSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(C)c1)N2 ZINC000014480188 181955453 /nfs/dbraw/zinc/95/54/53/181955453.db2.gz SBMMVGUQILDFKD-IPJJNNNSSA-N 0 0 317.432 5.386 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccs1)N2 ZINC000014548802 181958524 /nfs/dbraw/zinc/95/85/24/181958524.db2.gz KQYZNXPEHLLZFP-YZVOILCLSA-N 0 0 309.434 5.139 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548804 181958340 /nfs/dbraw/zinc/95/83/40/181958340.db2.gz KQYZNXPEHLLZFP-QMTMVMCOSA-N 0 0 309.434 5.139 10 30 DKEERN C=C(C)COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548835 181958598 /nfs/dbraw/zinc/95/85/98/181958598.db2.gz KYAZTHJCMMFORA-JXXFODFXSA-N 0 0 323.461 5.530 10 30 DKEERN C=C(C)COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2 ZINC000014548836 181958287 /nfs/dbraw/zinc/95/82/87/181958287.db2.gz KYAZTHJCMMFORA-RZQQEMMASA-N 0 0 323.461 5.530 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1cccs1)[C@@H]1CC=C[C@H]21 ZINC000014548840 181958285 /nfs/dbraw/zinc/95/82/85/181958285.db2.gz WLVSSHGKUXNWSB-ZXYWRSMDSA-N 0 0 309.434 5.139 10 30 DKEERN C=C(C)COc1cccc2c1N[C@@H](c1cccs1)[C@H]1CC=C[C@H]21 ZINC000014548842 181958640 /nfs/dbraw/zinc/95/86/40/181958640.db2.gz DRIZJZGZPHJSTL-PTSWNOGYSA-N 0 0 323.461 5.530 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 ZINC000014549886 181958252 /nfs/dbraw/zinc/95/82/52/181958252.db2.gz IKBBIMDKUDFHDE-ZWOKBUDYSA-N 0 0 321.395 5.217 10 30 DKEERN C=CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000014551483 181959243 /nfs/dbraw/zinc/95/92/43/181959243.db2.gz SFZZHWBEQQVHKU-LQWHRVPQSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 ZINC000014551484 181959093 /nfs/dbraw/zinc/95/90/93/181959093.db2.gz SFZZHWBEQQVHKU-WFXMLNOXSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000014551485 181958871 /nfs/dbraw/zinc/95/88/71/181958871.db2.gz SFZZHWBEQQVHKU-OPYAIIAOSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000014551486 181959091 /nfs/dbraw/zinc/95/90/91/181959091.db2.gz SFZZHWBEQQVHKU-UEXGIBASSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1cccc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000014551515 181958830 /nfs/dbraw/zinc/95/88/30/181958830.db2.gz HHJMNLKEPZHJIP-ABSDTBQOSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccccc1)[C@H]1CC=C[C@H]21 ZINC000014551516 181958956 /nfs/dbraw/zinc/95/89/56/181958956.db2.gz HHJMNLKEPZHJIP-ZWOKBUDYSA-N 0 0 303.405 5.078 10 30 DKEERN C=CCOc1cccc2c1N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 ZINC000014551518 181959206 /nfs/dbraw/zinc/95/92/06/181959206.db2.gz HHJMNLKEPZHJIP-QKLQHJQFSA-N 0 0 303.405 5.078 10 30 DKEERN CSc1ccc([C@H]2Nc3ccc(C#N)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000014551785 181958840 /nfs/dbraw/zinc/95/88/40/181958840.db2.gz YPCHZHSFIHKDNY-SQGPQFPESA-N 0 0 318.445 5.107 10 30 DKEERN C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1 ZINC000015167712 181990780 /nfs/dbraw/zinc/99/07/80/181990780.db2.gz UTIGHTZWXIGRIJ-JEQJTPLUSA-N 0 0 300.442 5.062 10 30 biogenic DKEERN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)c1ccoc1 ZINC000015168060 563839777 /nfs/dbraw/zinc/83/97/77/563839777.db2.gz HJODEDKXJPYIBN-HLNWXESRSA-N 0 0 302.458 5.502 10 30 biogenic DKEERN O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc(Cl)cc1 ZINC000016981025 331571691 /nfs/dbraw/zinc/57/16/91/331571691.db2.gz UNMRSNMNIOEKID-HJWRWDBZSA-N 0 0 311.595 5.543 10 30 DKEERN O=C(/C=C\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000016981028 182067857 /nfs/dbraw/zinc/06/78/57/182067857.db2.gz GSQGUMFXFLWUJU-YWEYNIOJSA-N 0 0 311.595 5.543 10 30 DKEERN Cc1ccc([C@@H]2CC(=O)C=C(Nc3cc(C)cc(C)c3)C2)cc1 ZINC000017031224 182069137 /nfs/dbraw/zinc/06/91/37/182069137.db2.gz UFSQFHSVIWROJW-SFHVURJKSA-N 0 0 305.421 5.054 10 30 DKEERN Cc1ccc([C@H]2CC(=O)C=C(Nc3cc(C)cc(C)c3)C2)cc1 ZINC000017031226 182069391 /nfs/dbraw/zinc/06/93/91/182069391.db2.gz UFSQFHSVIWROJW-GOSISDBHSA-N 0 0 305.421 5.054 10 30 DKEERN O=C(/C=C\c1ccccc1)c1ccc(Sc2ccccc2)cc1 ZINC000017302080 527658220 /nfs/dbraw/zinc/65/82/20/527658220.db2.gz CJVANMWRURUBSY-WJDWOHSUSA-N 0 0 316.425 5.734 10 30 DKEERN O=C1c2ccccc2[C@@H](c2ccccc2)C1=CNc1ccccc1 ZINC000017838202 182086421 /nfs/dbraw/zinc/08/64/21/182086421.db2.gz CTAWUMWLZOIMBV-LSSXRZCCSA-N 0 0 311.384 5.011 10 30 DKEERN CCN(CC)c1ccc(/C=N/c2ccc(N(CC)CC)cc2)cc1 ZINC000017969367 182088827 /nfs/dbraw/zinc/08/88/27/182088827.db2.gz ACCLOLTYOSKUSN-OQKWZONESA-N 0 0 323.484 5.130 10 30 DKEERN O=C1C=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C([O-])=C1 ZINC000018069248 182091796 /nfs/dbraw/zinc/09/17/96/182091796.db2.gz FGWAFVXSDJQNPJ-AUOXKNKGSA-N 0 0 317.348 5.264 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1cccc3ccccc31)[C@H]1CC=C[C@@H]21 ZINC000019887287 182160764 /nfs/dbraw/zinc/16/07/64/182160764.db2.gz MYQORDGLFQMFFD-AVCGJXAMSA-N 0 0 322.411 5.538 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1cccc3ccccc31)[C@@H]1CC=C[C@@H]21 ZINC000019887288 182161107 /nfs/dbraw/zinc/16/11/07/182161107.db2.gz MYQORDGLFQMFFD-QTGUNEKASA-N 0 0 322.411 5.538 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@@H]21 ZINC000019887296 182160676 /nfs/dbraw/zinc/16/06/76/182160676.db2.gz QMFBIJCURQSFID-OHNRDTAOSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21 ZINC000019887298 182160604 /nfs/dbraw/zinc/16/06/04/182160604.db2.gz NEAKMVZDHXILFH-JFIYKMOQSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21 ZINC000019887299 182160756 /nfs/dbraw/zinc/16/07/56/182160756.db2.gz JMCQCLKGRXXARE-JFIYKMOQSA-N 0 0 306.796 5.038 10 30 DKEERN N#Cc1ccc(CNc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000019989611 182174315 /nfs/dbraw/zinc/17/43/15/182174315.db2.gz FFFUPCZODHQYCN-UHFFFAOYSA-N 0 0 311.599 5.131 10 30 DKEERN N#Cc1cnc2c(Oc3ccccc3)ccc(Cl)c2c1Cl ZINC000020016538 182178548 /nfs/dbraw/zinc/17/85/48/182178548.db2.gz KNSARGMARMCBFH-UHFFFAOYSA-N 0 0 315.159 5.206 10 30 DKEERN N#Cc1ccc(F)c(CSc2cc(Cl)ccc2Cl)c1 ZINC000020024327 182180385 /nfs/dbraw/zinc/18/03/85/182180385.db2.gz VMGHSTXTCPQXLC-UHFFFAOYSA-N 0 0 312.196 5.296 10 30 DKEERN C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1c[nH]c2ccccc12 ZINC000020508916 182225972 /nfs/dbraw/zinc/22/59/72/182225972.db2.gz FPPIYLOWELTTMI-ASAQIREPSA-N 0 0 324.387 6.334 10 30 DKEERN C#Cc1ccc(N(c2ccc(C#C)cc2)c2ccc(C#C)cc2)cc1 ZINC000021989750 182302171 /nfs/dbraw/zinc/30/21/71/182302171.db2.gz QGICIDGCKPUALM-UHFFFAOYSA-N 0 0 317.391 5.100 10 30 DKEERN C=C1[C@H](/C=C/c2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000026163116 563856369 /nfs/dbraw/zinc/85/63/69/563856369.db2.gz RHCBUXSXDFNUAG-UDMCIFMYSA-N 0 0 300.442 5.062 10 30 biogenic,in-vitro DKEERN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)c1ccoc1 ZINC000026972192 563889486 /nfs/dbraw/zinc/88/94/86/563889486.db2.gz HJODEDKXJPYIBN-CGBFIWBNSA-N 0 0 302.458 5.502 10 30 biogenic DKEERN CCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 ZINC000027518974 182474149 /nfs/dbraw/zinc/47/41/49/182474149.db2.gz JZZPPRDYLSARBF-LFYBBSHMSA-N 0 0 320.310 5.000 10 30 DKEERN C[C@@H]1N=CNc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)cc21 ZINC000027867630 182494121 /nfs/dbraw/zinc/49/41/21/182494121.db2.gz KRAANSPQXQFPDR-HNNXBMFYSA-N 0 0 323.399 5.216 10 30 DKEERN O=C(/C=C\c1c(Cl)cccc1Cl)c1ccccc1Cl ZINC000032270078 182639293 /nfs/dbraw/zinc/63/92/93/182639293.db2.gz KDUCRYZJQJJHNO-HJWRWDBZSA-N 0 0 311.595 5.543 10 30 DKEERN O=C(/C=C\c1cccc(Cl)c1)/C=C\c1cccc(Cl)c1 ZINC000033374041 527656532 /nfs/dbraw/zinc/65/65/32/527656532.db2.gz AGUILNAYEDJFSM-XOHWUJONSA-N 0 0 303.188 5.289 10 30 DKEERN O=C(/C=C/c1cccc(Cl)c1)/C=C\c1cccc(Cl)c1 ZINC000033374042 182707207 /nfs/dbraw/zinc/70/72/07/182707207.db2.gz AGUILNAYEDJFSM-FKJILZIQSA-N 0 0 303.188 5.289 10 30 DKEERN Cc1c(C)c(C)c(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)c(C)c1C ZINC000033374062 525673233 /nfs/dbraw/zinc/67/32/33/525673233.db2.gz UHUYCLOSWNTDLW-KTKRTIGZSA-N 0 0 323.392 5.033 10 30 DKEERN O=C(/C=C\c1cccs1)c1ccc(C#Cc2ccccc2)s1 ZINC000033376381 182707665 /nfs/dbraw/zinc/70/76/65/182707665.db2.gz YRMZJXOVEIERDP-BENRWUELSA-N 0 0 320.438 5.106 10 30 DKEERN O=C(/C=C\c1sccc1Oc1ccccc1)c1ccccc1 ZINC000033376395 527660382 /nfs/dbraw/zinc/66/03/82/527660382.db2.gz FWHVWTBBDSNKES-QXMHVHEDSA-N 0 0 306.386 5.437 10 30 DKEERN O=C(/C=C\c1sccc1Oc1ccccc1)c1cccs1 ZINC000033376396 527659833 /nfs/dbraw/zinc/65/98/33/527659833.db2.gz SVOPFTFJXVYQCT-HJWRWDBZSA-N 0 0 312.415 5.498 10 30 DKEERN O=C(/C=C/c1ccsc1)c1ccc(C#Cc2ccccc2)cc1 ZINC000033376410 527644814 /nfs/dbraw/zinc/64/48/14/527644814.db2.gz QIACAZDISIBVTJ-JLHYYAGUSA-N 0 0 314.409 5.044 10 30 DKEERN Cc1c(/C=C\C(=O)c2ccccc2Cl)sc2ccccc12 ZINC000033376460 525518865 /nfs/dbraw/zinc/51/88/65/525518865.db2.gz DMJNUABMPQFINW-KHPPLWFESA-N 0 0 312.821 5.759 10 30 DKEERN Cc1c(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc12 ZINC000033376462 525519586 /nfs/dbraw/zinc/51/95/86/525519586.db2.gz RXVJVXBULLKKHZ-KHPPLWFESA-N 0 0 323.373 5.014 10 30 DKEERN Cc1ccc(C(=O)/C=C\c2c(Cl)cccc2Cl)c(C)c1 ZINC000033376684 182707295 /nfs/dbraw/zinc/70/72/95/182707295.db2.gz FDJGDTIMOAIGGS-HJWRWDBZSA-N 0 0 305.204 5.506 10 30 DKEERN O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000033376696 182707293 /nfs/dbraw/zinc/70/72/93/182707293.db2.gz WISCZQPKOCVKER-KMKOMSMNSA-N 0 0 310.702 5.255 10 30 DKEERN O=C(/C=C\c1ccc(Cl)cc1)c1c(Cl)cccc1Cl ZINC000033376717 182707223 /nfs/dbraw/zinc/70/72/23/182707223.db2.gz GYHMQXCJCPRCGJ-TWGQIWQCSA-N 0 0 311.595 5.543 10 30 DKEERN CCCOc1ccccc1/C=C\C(=O)c1ccc(Cl)cc1 ZINC000033376731 520470932 /nfs/dbraw/zinc/47/09/32/520470932.db2.gz QPUSBASSYXOOKK-XFXZXTDPSA-N 0 0 300.785 5.025 10 30 DKEERN O=C(/C=C\c1ccccc1)c1ccc([C@@H]2CC2(Cl)Cl)cc1 ZINC000033378714 182708323 /nfs/dbraw/zinc/70/83/23/182708323.db2.gz FAROOPRYVAAPPP-BCTQVIJGSA-N 0 0 317.215 5.244 10 30 DKEERN Cc1cccc(C(=O)/C=C\c2c3ccccc3cc3ccccc32)c1 ZINC000033378808 524159665 /nfs/dbraw/zinc/15/96/65/524159665.db2.gz QOFCRVVWWSBYQB-YPKPFQOOSA-N 0 0 322.407 6.198 10 30 DKEERN Cc1ccc(C(=O)/C=C\c2c3ccccc3cc3ccccc32)cc1 ZINC000033378810 526015694 /nfs/dbraw/zinc/01/56/94/526015694.db2.gz GOBDEDKAAMHGLN-PFONDFGASA-N 0 0 322.407 6.198 10 30 DKEERN CCOc1ccc(/C=C\C(=O)c2csc3ccccc23)cc1 ZINC000033378891 182708321 /nfs/dbraw/zinc/70/83/21/182708321.db2.gz TVXQOVILOGDDFJ-XFXZXTDPSA-N 0 0 308.402 5.196 10 30 DKEERN CCOc1ccc(/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000033424224 182710843 /nfs/dbraw/zinc/71/08/43/182710843.db2.gz XYMULKFGTLJBNS-YHYXMXQVSA-N 0 0 321.203 5.288 10 30 DKEERN N#C[C@H](Nc1ccc(Cl)cc1)c1c(Cl)cccc1Cl ZINC000033606516 526509563 /nfs/dbraw/zinc/50/95/63/526509563.db2.gz RFPSOEJSBXVYIL-ZDUSSCGKSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@@H](Nc1ccc(Cl)cc1)c1c(Cl)cccc1Cl ZINC000033606518 526496828 /nfs/dbraw/zinc/49/68/28/526496828.db2.gz RFPSOEJSBXVYIL-CYBMUJFWSA-N 0 0 311.599 5.324 10 30 DKEERN C/C(=N/N(Cc1ccccc1)c1ccccc1)c1cccs1 ZINC000033694965 518449630 /nfs/dbraw/zinc/44/96/30/518449630.db2.gz AVOHZXPDMWFMLO-SILNSSARSA-N 0 0 306.434 5.179 10 30 DKEERN CC(=NNc1ccc(F)cc1F)c1cc(Cl)ccc1Cl ZINC000034701021 518453189 /nfs/dbraw/zinc/45/31/89/518453189.db2.gz ZDTKWHIGGRBOJE-UWVJOHFNSA-N 0 0 315.150 5.108 10 30 DKEERN CC(=NNc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1 ZINC000034847664 518452479 /nfs/dbraw/zinc/45/24/79/518452479.db2.gz GGUFIWXYWFMILM-UWVJOHFNSA-N 0 0 315.150 5.108 10 30 DKEERN CC(=NNc1ccccc1C(F)(F)F)c1cccc(Cl)c1 ZINC000035772124 182788163 /nfs/dbraw/zinc/78/81/63/182788163.db2.gz DXRMQHVNUNDYHT-JMIUGGIZSA-N 0 0 312.722 5.195 10 30 DKEERN CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 ZINC000036294649 182812944 /nfs/dbraw/zinc/81/29/44/182812944.db2.gz SHSCKELICBAALI-PZJWPPBQSA-N 0 0 316.529 6.343 10 30 in-vivo DKEERN N#Cc1ccc(NCc2ccc(Cl)cc2Cl)cc1Cl ZINC000037393333 182886193 /nfs/dbraw/zinc/88/61/93/182886193.db2.gz MWQDJHDUKVJZRT-UHFFFAOYSA-N 0 0 311.599 5.131 10 30 DKEERN N#Cc1ccc(Cl)cc1NCc1cc(Cl)cc(Cl)c1 ZINC000037424059 182891575 /nfs/dbraw/zinc/89/15/75/182891575.db2.gz RWJZFCXOKZUMDC-UHFFFAOYSA-N 0 0 311.599 5.131 10 30 DKEERN N#Cc1cc(NCc2cc(Cl)cc(Cl)c2)ccc1Cl ZINC000037424132 182892146 /nfs/dbraw/zinc/89/21/46/182892146.db2.gz FNNJIQDRAWNSKM-UHFFFAOYSA-N 0 0 311.599 5.131 10 30 DKEERN N#C[C@H](Nc1ccc(Cl)cc1)c1cccc(Cl)c1Cl ZINC000037935960 182939940 /nfs/dbraw/zinc/93/99/40/182939940.db2.gz VESIWTOQVSPQEM-ZDUSSCGKSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@H](Nc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 ZINC000037936036 182939840 /nfs/dbraw/zinc/93/98/40/182939840.db2.gz YPOASZIYSCCKPT-AWEZNQCLSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@H](Nc1cccc(Cl)c1)c1c(Cl)cccc1Cl ZINC000037937351 182939798 /nfs/dbraw/zinc/93/97/98/182939798.db2.gz VHZQSZDYHZHDFT-ZDUSSCGKSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@H](Nc1ccccc1Cl)c1cccc(Cl)c1Cl ZINC000037938125 182940592 /nfs/dbraw/zinc/94/05/92/182940592.db2.gz PINCTPMZDMOKDO-ZDUSSCGKSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@@H](Nc1ccccc1Cl)c1cccc(Cl)c1Cl ZINC000037938126 182940662 /nfs/dbraw/zinc/94/06/62/182940662.db2.gz PINCTPMZDMOKDO-CYBMUJFWSA-N 0 0 311.599 5.324 10 30 DKEERN N#C[C@H](Nc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000037938205 182940652 /nfs/dbraw/zinc/94/06/52/182940652.db2.gz WMHFOWVVEZSNAZ-AWEZNQCLSA-N 0 0 311.599 5.324 10 30 DKEERN Cc1ccc(-c2cc(-c3ccccc3)nc(Cl)c2C#N)cc1 ZINC000038538785 183001846 /nfs/dbraw/zinc/00/18/46/183001846.db2.gz LRQCEFYXOHFISH-UHFFFAOYSA-N 0 0 304.780 5.249 10 30 DKEERN N#Cc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 ZINC000038856099 183010968 /nfs/dbraw/zinc/01/09/68/183010968.db2.gz KGOZFYOJDPVGMV-UHFFFAOYSA-N 0 0 321.383 5.282 10 30 DKEERN C=C(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](O)CO ZINC000039130606 290939277 /nfs/dbraw/zinc/93/92/77/290939277.db2.gz KDJDYRMHRJLXAB-NLWGTHIKSA-N 0 0 312.538 5.335 10 30 DKEERN Cc1cc(C)c2nc(SCc3ccc(C#N)cc3)cc(C)c2c1 ZINC000040167267 183043703 /nfs/dbraw/zinc/04/37/03/183043703.db2.gz BBMKJMUSGKIRLR-UHFFFAOYSA-N 0 0 318.445 5.324 10 30 DKEERN Cc1cc(C)c2nc(SCc3ccccc3C#N)cc(C)c2c1 ZINC000040167316 183043321 /nfs/dbraw/zinc/04/33/21/183043321.db2.gz NVWQBIVUGBHYFX-UHFFFAOYSA-N 0 0 318.445 5.324 10 30 DKEERN C=CCn1c2ccccc2nc1C(c1ccccc1)c1ccccc1 ZINC000040210398 183045379 /nfs/dbraw/zinc/04/53/79/183045379.db2.gz NRRUNFPXQPDCDR-UHFFFAOYSA-N 0 0 324.427 5.403 10 30 DKEERN C=CCn1c2ccccc2nc1Cc1ccc(-c2ccccc2)cc1 ZINC000040210538 183045464 /nfs/dbraw/zinc/04/54/64/183045464.db2.gz GZJVWGVRSHJVLK-UHFFFAOYSA-N 0 0 324.427 5.480 10 30 DKEERN C=C(C)Cn1c2ccccc2nc1-c1ccc(Cl)cc1Cl ZINC000040210842 183045324 /nfs/dbraw/zinc/04/53/24/183045324.db2.gz ZBKKLLLBHYNYRD-UHFFFAOYSA-N 0 0 317.219 5.586 10 30 DKEERN C=CCn1c2ccccc2nc1-c1ccc(Cl)cc1Cl ZINC000040210844 183045311 /nfs/dbraw/zinc/04/53/11/183045311.db2.gz KIPRUCKGJJYPSF-UHFFFAOYSA-N 0 0 303.192 5.196 10 30 DKEERN C=C(C)Cn1c(COc2ccc(C(C)C)cc2)nc2ccccc21 ZINC000040235581 183048695 /nfs/dbraw/zinc/04/86/95/183048695.db2.gz IITYCODCKXKJMJ-UHFFFAOYSA-N 0 0 320.436 5.315 10 30 DKEERN Cn1cc(/C=N/c2ccc(-c3ccccc3)cc2)c2ccccc21 ZINC000040570771 183104045 /nfs/dbraw/zinc/10/40/45/183104045.db2.gz MQLZLNPAAJPUIQ-HZHRSRAPSA-N 0 0 310.400 5.596 10 30 DKEERN CCn1cc(/C=N/c2ccc(-c3ccccc3)cc2)c2ccccc21 ZINC000040570772 183103972 /nfs/dbraw/zinc/10/39/72/183103972.db2.gz YTDIYTGPOMSWLW-LFVJCYFKSA-N 0 0 324.427 6.079 10 30 DKEERN CCn1cc(/C=N/c2cc(Cl)ccc2OC)c2ccccc21 ZINC000040570815 183103717 /nfs/dbraw/zinc/10/37/17/183103717.db2.gz QXXVRCZPCKNKKQ-RGVLZGJSSA-N 0 0 312.800 5.074 10 30 DKEERN CSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000040979892 183154498 /nfs/dbraw/zinc/15/44/98/183154498.db2.gz BHGCWADCRHBUMS-UHFFFAOYSA-N 0 0 309.312 5.091 10 30 DKEERN C#C/C=C/CCCCCCCCCC/C=C\CCCCCC ZINC000042808069 183311434 /nfs/dbraw/zinc/31/14/34/183311434.db2.gz JJKRBORDDAKFCT-TZXBVGHOSA-N 0 0 302.546 7.603 10 30 DKEERN N#Cc1c[nH]c2nc(Cl)cc(-c3ccc(Cl)cc3Cl)c12 ZINC000043193968 183343626 /nfs/dbraw/zinc/34/36/26/183343626.db2.gz AKLPIRULQXYNJS-UHFFFAOYSA-N 0 0 322.582 5.062 10 30 DKEERN CCCCCCCC/C=C\CCCCCCCC(=O)N(C)C ZINC000043408922 183360143 /nfs/dbraw/zinc/36/01/43/183360143.db2.gz GAXDEROCNMZYCS-QXMHVHEDSA-N 0 0 309.538 6.112 10 30 DKEERN CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C ZINC000043408941 183360323 /nfs/dbraw/zinc/36/03/23/183360323.db2.gz FJMNGVBYKSEJNP-QXMHVHEDSA-N 0 0 323.565 6.549 10 30 DKEERN CCCCCCCC/C=C\C/C=C\C=C\SCCC(=O)OC ZINC000043409065 183359610 /nfs/dbraw/zinc/35/96/10/183359610.db2.gz WFASSRFUUARNKB-GVGMKTRISA-N 0 0 324.530 6.050 10 30 DKEERN CCCCCCCCCSC(=S)NC(=O)c1ccccc1 ZINC000043411486 183359910 /nfs/dbraw/zinc/35/99/10/183359910.db2.gz MISKTZVPANJTBC-UHFFFAOYSA-N 0 0 323.527 5.185 10 30 DKEERN C=COC(=O)/C=C/c1ccc(OCCCCCCCC)cc1 ZINC000043422582 183361424 /nfs/dbraw/zinc/36/14/24/183361424.db2.gz BSJDDNSJKYRZDJ-NTCAYCPXSA-N 0 0 302.414 5.126 10 30 DKEERN CCCCCCCCCCCCCCCc1ccc(O)cc1O ZINC000043422746 183361736 /nfs/dbraw/zinc/36/17/36/183361736.db2.gz KZHWBDBBPXMVAT-UHFFFAOYSA-N 0 0 320.517 6.732 10 30 DKEERN CCCCCCCC[C@H]1CCC[C@@H]1[NH2+]CCCCCC(=O)[O-] ZINC000043439804 183363981 /nfs/dbraw/zinc/36/39/81/183363981.db2.gz LDSBMPQRBGVMMF-ROUUACIJSA-N 0 0 311.510 5.140 10 30 DKEERN CCCCCCCCCCCCCC(=O)OCc1ccccc1 ZINC000043523815 563961990 /nfs/dbraw/zinc/96/19/90/563961990.db2.gz TUMGCEIAYMZKEM-UHFFFAOYSA-N 0 0 318.501 6.431 10 30 DKEERN CCCCCCCCCCCCCC(=O)OCCCCCC ZINC000043523842 183370193 /nfs/dbraw/zinc/37/01/93/183370193.db2.gz JIFCVUWJQMDNTN-UHFFFAOYSA-N 0 0 312.538 6.811 10 30 DKEERN CCCCCC/C=C/CCCCCCCc1cc(O)cc(O)c1 ZINC000043552700 183371169 /nfs/dbraw/zinc/37/11/69/183371169.db2.gz TUGAUFMQYWZJAB-BQYQJAHWSA-N 0 0 318.501 6.508 10 30 endogenous,in-man DKEERN CCCCCCCCCCCCCCCC(=O)NCCF ZINC000043676641 183378884 /nfs/dbraw/zinc/37/88/84/183378884.db2.gz FNLSCJGUMUUCJE-UHFFFAOYSA-N 0 0 301.490 5.553 10 30 DKEERN CCCCCCCC/C=C\CCCCCCCCCC(N)=O ZINC000043833635 183387377 /nfs/dbraw/zinc/38/73/77/183387377.db2.gz LBHQTVBKPMHICN-KTKRTIGZSA-N 0 0 309.538 6.289 10 30 DKEERN CCCCCCCCCCN1Sc2ccccc2[S@@]1=O ZINC000043911016 183389273 /nfs/dbraw/zinc/38/92/73/183389273.db2.gz HIYGPBQEFCZMGK-HXUWFJFHSA-N 0 0 311.516 5.173 10 30 DKEERN CCCCCCCCC[C@]1(C)CC(=O)c2ccc(O)cc2O1 ZINC000043990043 183391840 /nfs/dbraw/zinc/39/18/40/183391840.db2.gz QXSOXXCVPXJEIJ-LJQANCHMSA-N 0 0 304.430 5.257 10 30 DKEERN CCCCCCCCC[C@@]1(C)CC(=O)c2ccc(O)cc2O1 ZINC000043990048 183391696 /nfs/dbraw/zinc/39/16/96/183391696.db2.gz QXSOXXCVPXJEIJ-IBGZPJMESA-N 0 0 304.430 5.257 10 30 DKEERN COc1cccc2sc(/N=C/c3ccc4ccccc4c3)nc21 ZINC000048524510 563924059 /nfs/dbraw/zinc/92/40/59/563924059.db2.gz FCKJYLWIUVYURU-UDWIEESQSA-N 0 0 318.401 5.209 10 30 DKEERN CC#CCCCCCCCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000048534525 563924013 /nfs/dbraw/zinc/92/40/13/563924013.db2.gz CDDINEAMWBFLFA-UHFFFAOYSA-N 0 0 321.848 5.041 10 30 DKEERN C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@@H]1O ZINC000049878297 571764677 /nfs/dbraw/zinc/76/46/77/571764677.db2.gz FCLYKYQBTSMTJB-RZPKCTKSSA-N 0 0 308.462 5.045 10 30 endogenous,in-man DKEERN CC(C)(C)c1ccc(-c2nc3ccccc3n2CCCC#N)cc1 ZINC000057868846 184058833 /nfs/dbraw/zinc/05/88/33/184058833.db2.gz VVWJVJIAHLJQDX-UHFFFAOYSA-N 0 0 317.436 5.305 10 30 DKEERN N#Cc1cccc(CSCc2c(Cl)cccc2Cl)c1 ZINC000058238445 184093529 /nfs/dbraw/zinc/09/35/29/184093529.db2.gz IYZZBFWSMJVQTF-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1ccc(CSCc2c(Cl)cccc2Cl)cc1 ZINC000058238446 184093279 /nfs/dbraw/zinc/09/32/79/184093279.db2.gz JQTWXANZAFCDJA-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1cccc(CSCc2ccc(Cl)cc2Cl)c1 ZINC000058238513 184093282 /nfs/dbraw/zinc/09/32/82/184093282.db2.gz RLDXADPYXUHVPJ-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1ccc(CSCc2ccc(Cl)cc2Cl)cc1 ZINC000058238515 184093523 /nfs/dbraw/zinc/09/35/23/184093523.db2.gz QYZJFNYFUQTORH-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1cccc(CSCc2ccc(Cl)c(Cl)c2)c1 ZINC000058238679 184093434 /nfs/dbraw/zinc/09/34/34/184093434.db2.gz IGJBNKHQUPEIBL-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1ccc(CSCc2ccc(Cl)c(Cl)c2)cc1 ZINC000058238682 184093243 /nfs/dbraw/zinc/09/32/43/184093243.db2.gz JHOJGPCAHNFFTL-UHFFFAOYSA-N 0 0 308.233 5.298 10 30 DKEERN N#Cc1cccc(CSC(c2ccccc2)c2ccccc2)c1 ZINC000058240626 184093486 /nfs/dbraw/zinc/09/34/86/184093486.db2.gz AWHKQLYWSKFKOT-UHFFFAOYSA-N 0 0 315.441 5.581 10 30 DKEERN CC(C)(C)c1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000058883381 184130622 /nfs/dbraw/zinc/13/06/22/184130622.db2.gz WHBQEMWZBCDYQN-XDHOZWIPSA-N 0 0 316.242 5.497 10 30 DKEERN CCCCCCCCCCCCCCCCNCC(F)(F)F ZINC000059214195 184135925 /nfs/dbraw/zinc/13/59/25/184135925.db2.gz HIPWRIROGKEKQF-UHFFFAOYSA-N 0 0 323.487 6.620 10 30 DKEERN CC(N=Nc1nc(-c2ccc(Cl)cc2)cs1)C(C)(C)C ZINC000059483048 184138978 /nfs/dbraw/zinc/13/89/78/184138978.db2.gz RTAZXMYXAVPLIU-VCHYOVAHSA-N 0 0 307.850 5.297 10 30 DKEERN CCCCCCCCCCCCCCCCCCN(C)C=O ZINC000059499019 184138820 /nfs/dbraw/zinc/13/88/20/184138820.db2.gz VMXQHPFFIXXWRN-UHFFFAOYSA-N 0 0 311.554 6.336 10 30 DKEERN C=CC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1 ZINC000059796822 184141114 /nfs/dbraw/zinc/14/11/14/184141114.db2.gz ALFLDQIYGBNZCO-UHFFFAOYSA-N 0 0 304.424 6.231 10 30 DKEERN CCCCCCCCO[PH](=O)OCCCCCCCC ZINC000059940716 184142671 /nfs/dbraw/zinc/14/26/71/184142671.db2.gz CYXGBTZYTXLVDN-UHFFFAOYSA-N 0 0 306.427 6.130 10 30 DKEERN CCCCCCCCCCCCCCCC/C=C/C(=O)OC ZINC000060169882 256541499 /nfs/dbraw/zinc/54/14/99/256541499.db2.gz AYVPTAOSEQFSHG-VHEBQXMUSA-N 0 0 310.522 6.587 10 30 DKEERN CCCCCCCCCCCCCCCCCCCC(C)=O ZINC000062233885 184224047 /nfs/dbraw/zinc/22/40/47/184224047.db2.gz VUVUIDMZOWHIIJ-UHFFFAOYSA-N 0 0 310.566 7.617 10 30 in-vitro DKEERN Oc1cc(-c2cccc(C(F)(F)F)c2F)cc(C(F)(F)F)c1 ZINC000065344393 184325988 /nfs/dbraw/zinc/32/59/88/184325988.db2.gz SXUWSCNTBJYSGP-UHFFFAOYSA-N 0 0 324.195 5.236 10 30 DKEERN Oc1cc(-c2ccc(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000065344395 184325939 /nfs/dbraw/zinc/32/59/39/184325939.db2.gz GXGPDWDSFDKJPN-UHFFFAOYSA-N 0 0 324.195 5.236 10 30 DKEERN N#Cc1ccc(OCc2c(Cl)cccc2Cl)c(Cl)c1 ZINC000070137920 190862228 /nfs/dbraw/zinc/86/22/28/190862228.db2.gz YHNZPBISBCUMJZ-UHFFFAOYSA-N 0 0 312.583 5.097 10 30 DKEERN CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC ZINC000070455436 560047261 /nfs/dbraw/zinc/04/72/61/560047261.db2.gz WKDUVICSOMXTKJ-RTBURBONSA-N 0 0 310.522 6.277 10 30 biogenic,in-vitro DKEERN CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC ZINC000070455625 190895854 /nfs/dbraw/zinc/89/58/54/190895854.db2.gz WKDUVICSOMXTKJ-RBUKOAKNSA-N 0 0 310.522 6.277 10 30 biogenic,in-vitro DKEERN N#Cc1c(F)cccc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000071670958 191004217 /nfs/dbraw/zinc/00/42/17/191004217.db2.gz UTZDCBLOJFTWMQ-UHFFFAOYSA-N 0 0 314.669 5.113 10 30 DKEERN N#Cc1c(F)cccc1Nc1ccc(Cl)cc1C(F)(F)F ZINC000071670960 191004391 /nfs/dbraw/zinc/00/43/91/191004391.db2.gz HOACUJDTRGUFOI-UHFFFAOYSA-N 0 0 314.669 5.113 10 30 DKEERN CCCCCCCC/C=C\CCCCCCCCOCCO ZINC000072186740 191073311 /nfs/dbraw/zinc/07/33/11/191073311.db2.gz KWVPFECTOKLOBL-KTKRTIGZSA-N 0 0 312.538 6.033 10 30 DKEERN CCCCCCCC/C=C/CCCCCCCCOCCO ZINC000072186741 191073751 /nfs/dbraw/zinc/07/37/51/191073751.db2.gz KWVPFECTOKLOBL-MDZDMXLPSA-N 0 0 312.538 6.033 10 30 DKEERN CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000078168990 717134911 /nfs/dbraw/zinc/13/49/11/717134911.db2.gz UYWSXCAKOWTRES-UHFFFAOYSA-N 0 0 314.578 6.714 10 30 DKEERN C=C/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCCCCC ZINC000078686769 191911185 /nfs/dbraw/zinc/91/11/85/191911185.db2.gz MNOQVNSRLYAHLG-LXOZGROOSA-N 0 0 304.518 6.753 10 30 DKEERN CCCCCCCCCCCCCCOC[C@@H](C)OC(C)=O ZINC000079967073 191990027 /nfs/dbraw/zinc/99/00/27/191990027.db2.gz PCRBTNZNEYJDCH-GOSISDBHSA-N 0 0 314.510 5.656 10 30 DKEERN CCCCCCCCCCCCCCOC[C@H](C)OC(C)=O ZINC000079967075 191989543 /nfs/dbraw/zinc/98/95/43/191989543.db2.gz PCRBTNZNEYJDCH-SFHVURJKSA-N 0 0 314.510 5.656 10 30 DKEERN CCCCCCCCCCCCCCCCC(=O)C(=O)OC ZINC000081954176 192345019 /nfs/dbraw/zinc/34/50/19/192345019.db2.gz URZVPVBICGXGEG-UHFFFAOYSA-N 0 0 312.494 5.600 10 30 DKEERN CCCCCCCCCCCCCCCCCC(F)(F)F ZINC000082203754 185174457 /nfs/dbraw/zinc/17/44/57/185174457.db2.gz PXOYKWLHJKMXNG-UHFFFAOYSA-N 0 0 308.472 7.810 10 30 DKEERN CC(C)(C)c1cc(-c2ccc(Cl)cc2)c(C#N)c(Cl)n1 ZINC000083202979 185219215 /nfs/dbraw/zinc/21/92/15/185219215.db2.gz LONKVFYFJJEWAH-UHFFFAOYSA-N 0 0 305.208 5.225 10 30 DKEERN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Cl)n2)cc1 ZINC000083203934 185219209 /nfs/dbraw/zinc/21/92/09/185219209.db2.gz SFSQVWCPYZDRKN-UHFFFAOYSA-N 0 0 304.780 5.249 10 30 DKEERN N#Cc1c(Cl)nc(-c2ccc(F)cc2)cc1-c1ccccc1 ZINC000083204023 185219107 /nfs/dbraw/zinc/21/91/07/185219107.db2.gz BBSRPNJUPIZGNK-UHFFFAOYSA-N 0 0 308.743 5.080 10 30 DKEERN COC(=O)c1ccccc1/N=C/C[C@@H](C)CCCC(C)(C)C ZINC000084403402 522255160 /nfs/dbraw/zinc/25/51/60/522255160.db2.gz IBEDZKBZPZUDFB-AUQXIXNCSA-N 0 0 303.446 5.418 10 30 DKEERN COC(=O)c1ccccc1/N=C/C[C@H](C)CCCC(C)(C)C ZINC000084403403 522256422 /nfs/dbraw/zinc/25/64/22/522256422.db2.gz IBEDZKBZPZUDFB-NPQOUYBPSA-N 0 0 303.446 5.418 10 30 DKEERN CCCCCCCC/C=C/CCCCCCCCCCCCO ZINC000085659329 519968756 /nfs/dbraw/zinc/96/87/56/519968756.db2.gz CFOQKXQWGLAKSK-MDZDMXLPSA-N 0 0 324.593 7.577 10 30 DKEERN CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC ZINC000085702737 192521609 /nfs/dbraw/zinc/52/16/09/192521609.db2.gz CAMHHLOGFDZBBG-MSOLQXFVSA-N 0 0 312.494 5.408 10 30 DKEERN CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC ZINC000085702742 563917008 /nfs/dbraw/zinc/91/70/08/563917008.db2.gz CAMHHLOGFDZBBG-ZWKOTPCHSA-N 0 0 312.494 5.408 10 30 DKEERN C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@H]1O ZINC000085966361 571792322 /nfs/dbraw/zinc/79/23/22/571792322.db2.gz FCLYKYQBTSMTJB-SOBQPUOHSA-N 0 0 308.462 5.045 10 30 endogenous,in-man DKEERN CCCCCCCCCCCCCCCCCC[C@@H](C)CC ZINC000090134029 257215492 /nfs/dbraw/zinc/21/54/92/257215492.db2.gz OSJUENOXPFOHLF-QFIPXVFZSA-N 0 0 310.610 8.684 10 30 DKEERN CCCCCCCCCCCCCCCCCC[C@H](C)CC ZINC000090134030 257215608 /nfs/dbraw/zinc/21/56/08/257215608.db2.gz OSJUENOXPFOHLF-JOCHJYFZSA-N 0 0 310.610 8.684 10 30 DKEERN CCCc1c(C#N)c2ccc(Cl)cc2n1-c1ccc(C)cc1 ZINC000090416952 185294998 /nfs/dbraw/zinc/29/49/98/185294998.db2.gz OURTZSSVINQGQS-UHFFFAOYSA-N 0 0 308.812 5.417 10 30 DKEERN CCCCC#CCCCCCCCCCCC#CCCCC ZINC000090424769 185295708 /nfs/dbraw/zinc/29/57/08/185295708.db2.gz IRIOKCANDFQDEC-UHFFFAOYSA-N 0 0 302.546 7.275 10 30 DKEERN Cc1[nH]c2ccc(C)c(C#N)c2c1Sc1ccc(Cl)cc1 ZINC000090562592 185303322 /nfs/dbraw/zinc/30/33/22/185303322.db2.gz PDWTZSWSBVVZTR-UHFFFAOYSA-N 0 0 312.825 5.461 10 30 DKEERN N#Cc1ccc2oc(-c3ccc(Cl)cc3)c(C(F)(F)F)c2c1 ZINC000090567568 185304240 /nfs/dbraw/zinc/30/42/40/185304240.db2.gz KRZCJUAKQFQXOV-UHFFFAOYSA-N 0 0 321.685 5.644 10 30 DKEERN C=CCc1ccc(-c2cc(-c3ccc(CC=C)cc3)on2)cc1 ZINC000090735519 185311557 /nfs/dbraw/zinc/31/15/57/185311557.db2.gz WQAYTAFZABFYLA-UHFFFAOYSA-N 0 0 301.389 5.466 10 30 DKEERN C=CCc1cc(Cl)c2cccnc2c1OCc1ccccc1 ZINC000091301733 193035733 /nfs/dbraw/zinc/03/57/33/193035733.db2.gz QTWVOAJDZOBLJW-UHFFFAOYSA-N 0 0 309.796 5.196 10 30 DKEERN CC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C=O)c1 ZINC000091301853 193035221 /nfs/dbraw/zinc/03/52/21/193035221.db2.gz FZTCALRITQDFCG-UHFFFAOYSA-N 0 0 310.437 5.040 10 30 DKEERN C/C(=C\C(=O)c1ccccc1)c1cc(C(F)(F)F)ccc1F ZINC000091692219 193092737 /nfs/dbraw/zinc/09/27/37/193092737.db2.gz UGJLOMGVNWYELX-PKNBQFBNSA-N 0 0 308.274 5.131 10 30 DKEERN C/C(=C\C(=O)c1ccccc1)c1ccc(F)c(C(F)(F)F)c1 ZINC000091692220 193093270 /nfs/dbraw/zinc/09/32/70/193093270.db2.gz WXXWJPIHRSGLPE-PKNBQFBNSA-N 0 0 308.274 5.131 10 30 DKEERN COc1cccc2c1CCC(=O)/C2=C/c1ccc(C(C)(C)C)cc1 ZINC000095571914 185380428 /nfs/dbraw/zinc/38/04/28/185380428.db2.gz NOJNEJBGIYTQNP-XMHGGMMESA-N 0 0 320.432 5.049 10 30 DKEERN COc1ccc2c(c1)/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)CC2 ZINC000095573535 185380397 /nfs/dbraw/zinc/38/03/97/185380397.db2.gz YPFXUAOKEASJRF-DEDYPNTBSA-N 0 0 320.432 5.049 10 30 DKEERN CCCC/C=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095698068 185383140 /nfs/dbraw/zinc/38/31/40/185383140.db2.gz DBIHZZJBLFPWSQ-WEWAHIQMSA-N 0 0 302.180 5.201 10 30 DKEERN CCCC/C=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949834 563543473 /nfs/dbraw/zinc/54/34/73/563543473.db2.gz DBIHZZJBLFPWSQ-KXTMECRCSA-N 0 0 302.180 5.201 10 30 DKEERN CCCC/C=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000097949835 563543207 /nfs/dbraw/zinc/54/32/07/563543207.db2.gz DBIHZZJBLFPWSQ-RBSILHGTSA-N 0 0 302.180 5.201 10 30 DKEERN c1csc(C(N=Nc2ccccc2)N=Nc2ccccc2)c1 ZINC000100008643 563544550 /nfs/dbraw/zinc/54/45/50/563544550.db2.gz YYNVZGCGVPELJN-ZJTHLCGRSA-N 0 0 306.394 5.306 10 30 DKEERN Cc1cccc(N=NC(N=Nc2ccccc2)c2ccccc2)c1 ZINC000100023072 193793016 /nfs/dbraw/zinc/79/30/16/193793016.db2.gz AKGPEOKUZSGMFZ-JVVTXYFXSA-N 0 0 314.392 5.553 10 30 DKEERN Clc1cccc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)c1 ZINC000100031573 193792928 /nfs/dbraw/zinc/79/29/28/193792928.db2.gz DXJMLWRUDQGYNS-XDJDQNRRSA-N 0 0 319.795 6.506 10 30 DKEERN CC(C)c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000100033358 193792533 /nfs/dbraw/zinc/79/25/33/193792533.db2.gz ATIAXGKQCMUQAV-VCHYOVAHSA-N 0 0 302.761 5.122 10 30 DKEERN Cc1cc(C)c(/C=N/c2ccc(Oc3ccccc3)cc2)c(C)c1 ZINC000100033540 193792813 /nfs/dbraw/zinc/79/28/13/193792813.db2.gz MAXKFTMPCZSKHZ-HZHRSRAPSA-N 0 0 315.416 6.155 10 30 DKEERN Clc1ccccc1/C=N/c1ccc(/N=N/c2ccccc2)cc1 ZINC000100033901 193793098 /nfs/dbraw/zinc/79/30/98/193793098.db2.gz JQZAKZOQYBDDHL-XDJDQNRRSA-N 0 0 319.795 6.506 10 30 DKEERN CSc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000100034140 193793081 /nfs/dbraw/zinc/79/30/81/193793081.db2.gz VAKGALODMAVDRY-RCCKNPSSSA-N 0 0 319.429 5.951 10 30 DKEERN CCCCCCCCCCCCCC[C@@H](OC)C(=O)OC ZINC000100036353 193792865 /nfs/dbraw/zinc/79/28/65/193792865.db2.gz IQHRUOSDBAXDKA-QGZVFWFLSA-N 0 0 300.483 5.266 10 30 DKEERN CCCCCCCCCCCCCCCC(=O)OCCCO ZINC000100037035 193792913 /nfs/dbraw/zinc/79/29/13/193792913.db2.gz ZUFBWTZQHUODCE-UHFFFAOYSA-N 0 0 314.510 5.393 10 30 DKEERN ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1 ZINC000100060412 193793669 /nfs/dbraw/zinc/79/36/69/193793669.db2.gz OQLQDSZUBLCILN-FZLSBBGYSA-N 0 0 322.839 6.062 10 30 DKEERN ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1 ZINC000100060415 193793997 /nfs/dbraw/zinc/79/39/97/193793997.db2.gz OQLQDSZUBLCILN-DBFXCLKPSA-N 0 0 322.839 6.062 10 30 DKEERN CCCCCCCCCCCCCCCC(=O)CC(=O)OC ZINC000100071584 337385262 /nfs/dbraw/zinc/38/52/62/337385262.db2.gz UKKQXJNTICLENY-UHFFFAOYSA-N 0 0 312.494 5.600 10 30 DKEERN CCCCCCCCCC(=O)[C@@H](O)CCCCCCCCC ZINC000100083480 332207198 /nfs/dbraw/zinc/20/71/98/332207198.db2.gz GQTOXQBZLGGQPF-IBGZPJMESA-N 0 0 312.538 6.198 10 30 DKEERN CCCCCCCCCC(=O)[C@H](O)CCCCCCCCC ZINC000100083483 332207234 /nfs/dbraw/zinc/20/72/34/332207234.db2.gz GQTOXQBZLGGQPF-LJQANCHMSA-N 0 0 312.538 6.198 10 30 DKEERN CCCCCCCCCCCCCCCCN1C=CN(C)C1 ZINC000100169170 257121443 /nfs/dbraw/zinc/12/14/43/257121443.db2.gz JRRNETAQGVDLRW-UHFFFAOYSA-N 0 0 308.554 6.144 10 30 DKEERN O=[N+]([O-])c1cc(/C=N\c2cccc3ccccc32)ccc1Cl ZINC000100203406 193796064 /nfs/dbraw/zinc/79/60/64/193796064.db2.gz RXSFXDHDZKEVMT-ODLFYWEKSA-N 0 0 310.740 5.152 10 30 DKEERN CCOc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1 ZINC000100203839 256561382 /nfs/dbraw/zinc/56/13/82/256561382.db2.gz CJWWHZALLIQIJA-JWGURIENSA-N 0 0 317.388 5.628 10 30 DKEERN COc1ccc(/C=N\c2ccc(Nc3ccccc3)cc2)cc1 ZINC000100204208 256561608 /nfs/dbraw/zinc/56/16/08/256561608.db2.gz UZHJNCXBIFZONK-QNGOZBTKSA-N 0 0 302.377 5.189 10 30 DKEERN Cc1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1C ZINC000100206845 193796082 /nfs/dbraw/zinc/79/60/82/193796082.db2.gz ZVJAFLAEIGUKIK-HAHDFKILSA-N 0 0 315.416 5.633 10 30 DKEERN CC(=O)c1cccc(N=Cc2c3ccccc3cc3ccccc32)c1 ZINC000100212310 256561548 /nfs/dbraw/zinc/56/15/48/256561548.db2.gz YSWOOYSTRIYHND-IWIPYMOSSA-N 0 0 323.395 5.946 10 30 DKEERN Cc1cc(C)cc(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000100214084 193796932 /nfs/dbraw/zinc/79/69/32/193796932.db2.gz FDGHPJLKIPBPCI-IWIPYMOSSA-N 0 0 309.412 6.360 10 30 DKEERN Cc1ccc(C)c(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000100214411 193797354 /nfs/dbraw/zinc/79/73/54/193797354.db2.gz KMDLKCCDSRVQRC-IWIPYMOSSA-N 0 0 309.412 6.360 10 30 DKEERN COc1cccc(/C=N\c2ccc(/N=N/c3ccccc3)cc2)c1 ZINC000100226122 193796777 /nfs/dbraw/zinc/79/67/77/193796777.db2.gz DQNZQXQHIRYVPB-QYINSJCOSA-N 0 0 315.376 5.861 10 30 DKEERN Fc1ccc(/C=N\c2ccccc2/N=C\c2ccc(F)cc2)cc1 ZINC000100227775 193796935 /nfs/dbraw/zinc/79/69/35/193796935.db2.gz LPRXTKJECRUIRA-GACBQCINSA-N 0 0 320.342 5.466 10 30 DKEERN CCCCCCCCCC[C@@H](O)CC[C@@H](O)Cc1ccccc1 ZINC000100293303 193797981 /nfs/dbraw/zinc/79/79/81/193797981.db2.gz WYVJMQCITBRSFF-NHCUHLMSSA-N 0 0 320.517 5.262 10 30 DKEERN CCCCCCCCC[C@]1(C#N)C=CC(c2ccccc2)=CC1 ZINC000100320109 193798502 /nfs/dbraw/zinc/79/85/02/193798502.db2.gz MHSBWUAYVFPSAQ-QFIPXVFZSA-N 0 0 307.481 6.681 10 30 DKEERN O=C1C=CC(=C[NH+]=C2C=CC(=NNc3ccccc3)C=C2)C([O-])=C1 ZINC000100488635 563551060 /nfs/dbraw/zinc/55/10/60/563551060.db2.gz FGWAFVXSDJQNPJ-JQYOOHNSSA-N 0 0 317.348 5.264 10 30 DKEERN CCCCCCCCCCCC(=O)c1ccc(OC)c(OC)c1 ZINC000101472575 563924615 /nfs/dbraw/zinc/92/46/15/563924615.db2.gz VBACXMNKZNSGLO-UHFFFAOYSA-N 0 0 320.473 5.807 10 30 DKEERN Cc1ccccc1NC=CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000101500549 193815040 /nfs/dbraw/zinc/81/50/40/193815040.db2.gz AURREQSNPUNPHF-NXVVXOECSA-N 0 0 313.400 5.471 10 30 DKEERN CCCCCCCCCCCCCC(F)(F)C(F)(F)F ZINC000103525944 193942399 /nfs/dbraw/zinc/94/23/99/193942399.db2.gz ZHSAHYHGOTZTCD-UHFFFAOYSA-N 0 0 302.371 6.885 10 30 DKEERN CCCC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103530356 193942752 /nfs/dbraw/zinc/94/27/52/193942752.db2.gz VSDPIAWMPOHVMW-AATRIKPKSA-N 0 0 302.180 5.201 10 30 DKEERN CCCCCCCCCCCC/C=C/C(F)(F)C(F)(F)F ZINC000103530905 193943794 /nfs/dbraw/zinc/94/37/94/193943794.db2.gz LYSVTIBMYYOWGU-BUHFOSPRSA-N 0 0 314.382 7.051 10 30 DKEERN CCCCCCCCCCc1ccc([C@@H](N)C(F)(F)F)cc1 ZINC000103550460 256576243 /nfs/dbraw/zinc/57/62/43/256576243.db2.gz KFRIXKUGXCOYEP-QGZVFWFLSA-N 0 0 315.423 5.932 10 30 DKEERN CCCCCCCC[C@H](C)CCCCCCCCC(=O)OC ZINC000103685785 193951412 /nfs/dbraw/zinc/95/14/12/193951412.db2.gz ATERKICZYCBQCQ-IBGZPJMESA-N 0 0 312.538 6.667 10 30 DKEERN CCCCCCCCCCCCCCOC(=O)c1ccccc1 ZINC000103840634 256577127 /nfs/dbraw/zinc/57/71/27/256577127.db2.gz YQOBYINWABKLFC-UHFFFAOYSA-N 0 0 318.501 6.545 10 30 DKEERN CCCCCCCCCCC/C=C\CCCCCCC(=O)OC ZINC000103841360 193959591 /nfs/dbraw/zinc/95/95/91/193959591.db2.gz APPTUCQDUQQSJY-YPKPFQOOSA-N 0 0 324.549 6.977 10 30 DKEERN Cc1ccc(NC=CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000104732271 194033360 /nfs/dbraw/zinc/03/33/60/194033360.db2.gz QHQGMQHKUSCAJU-NXVVXOECSA-N 0 0 313.400 5.471 10 30 DKEERN CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)[O-] ZINC000111385074 717148094 /nfs/dbraw/zinc/14/80/94/717148094.db2.gz QCTZUSWOKFCWNB-VAWYXSNFSA-N 0 0 311.554 6.598 10 30 DKEERN C=CCCCCCCCCCOc1ccc(C(=O)OC)cc1 ZINC000113527254 194600990 /nfs/dbraw/zinc/60/09/90/194600990.db2.gz DRTZXVAPPILMKI-UHFFFAOYSA-N 0 0 304.430 5.159 10 30 DKEERN C=C1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1 ZINC000118912730 563689763 /nfs/dbraw/zinc/68/97/63/563689763.db2.gz FVJXBCXBXDSKNP-OGNRNXDYSA-N 0 0 302.502 5.336 10 30 DKEERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)CC#N ZINC000118919683 194941324 /nfs/dbraw/zinc/94/13/24/194941324.db2.gz JPDIISCNKYBMAY-OGNRNXDYSA-N 0 0 315.501 5.064 10 30 DKEERN C=C[C@H](CC(=O)N1CCCC[C@H]1c1ccc(C)o1)c1ccccc1 ZINC000135680699 341244027 /nfs/dbraw/zinc/24/40/27/341244027.db2.gz QBYBEFWXDAULFP-MJGOQNOKSA-N 0 0 323.436 5.002 10 30 DKEERN C=C[C@H](CC(=O)N1CCCC[C@@H]1c1ccc(C)o1)c1ccccc1 ZINC000135680732 341244071 /nfs/dbraw/zinc/24/40/71/341244071.db2.gz QBYBEFWXDAULFP-IEBWSBKVSA-N 0 0 323.436 5.002 10 30 DKEERN C=C[C@@H](CC(=O)N1CCCC[C@H]1c1ccc(C)o1)c1ccccc1 ZINC000135680764 341244088 /nfs/dbraw/zinc/24/40/88/341244088.db2.gz QBYBEFWXDAULFP-HKUYNNGSSA-N 0 0 323.436 5.002 10 30 DKEERN C=C[C@@H](CC(=O)N1CCCC[C@@H]1c1ccc(C)o1)c1ccccc1 ZINC000135680808 341244061 /nfs/dbraw/zinc/24/40/61/341244061.db2.gz QBYBEFWXDAULFP-PKOBYXMFSA-N 0 0 323.436 5.002 10 30 DKEERN CCCCCC/C=C/CCCCCCCCCCCCCCC ZINC000135967936 340525424 /nfs/dbraw/zinc/52/54/24/340525424.db2.gz IRYCVIRCWSSJOW-FYWRMAATSA-N 0 0 322.621 8.994 10 30 DKEERN FC(F)(F)C(F)(F)CCCCCCC(F)(F)C(F)(F)F ZINC000169795125 197758636 /nfs/dbraw/zinc/75/86/36/197758636.db2.gz UUCLEOKLCOWPSL-UHFFFAOYSA-N 0 0 322.186 5.722 10 30 DKEERN CC(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=NO ZINC000252625963 563919330 /nfs/dbraw/zinc/91/93/30/563919330.db2.gz QTDZSUZTZNHIEH-UHFFFAOYSA-N 0 0 317.772 5.437 10 30 DKEERN C[C@H]1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1 ZINC000253486746 563925842 /nfs/dbraw/zinc/92/58/42/563925842.db2.gz ZHDAXGCYNXSIAE-BXYYLCOUSA-N 0 0 324.370 5.431 10 30 DKEERN C[C@@H]1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1 ZINC000253486747 262549394 /nfs/dbraw/zinc/54/93/94/262549394.db2.gz ZHDAXGCYNXSIAE-KZMPDLLWSA-N 0 0 324.370 5.431 10 30 DKEERN CC(C)(C)CN=Nc1nc2c(cc(Cl)cc2Cl)s1 ZINC000254837832 563926029 /nfs/dbraw/zinc/92/60/29/563926029.db2.gz VSFAKBHYXSPIFU-UHFFFAOYSA-N 0 0 302.230 5.047 10 30 DKEERN CCCCCCCCCCCCCCC(=O)N1CCOC1=O ZINC000263621891 341543998 /nfs/dbraw/zinc/54/39/98/341543998.db2.gz RSNWXHNBZSWFLG-UHFFFAOYSA-N 0 0 311.466 5.056 10 30 DKEERN CC(C)C[C@H](NC(=O)C[C@@H]1CCCCC(=O)N1)c1cccs1 ZINC000328667041 334746852 /nfs/dbraw/zinc/74/68/52/334746852.db2.gz KQLHRIVOQXMVSX-KBPBESRZSA-N 0 0 322.474 5.081 10 30 DKEERN C[C@H](NC(=O)C[C@@H]1CCCCNC1=O)c1ccc2ccccc2c1 ZINC000328769049 334753158 /nfs/dbraw/zinc/75/31/58/334753158.db2.gz IJAFVNRMSQCIDR-KSSFIOAISA-N 0 0 324.424 5.004 10 30 DKEERN CCC(C)(C)C1CCC(NC(=O)C[C@@H]2CCCCNC2=O)CC1 ZINC000328789221 334757142 /nfs/dbraw/zinc/75/71/42/334757142.db2.gz PVXXRUICSFOCMC-FHERZECASA-N 0 0 322.493 5.085 10 30 DKEERN CCC(C)(C)C1CCC(NC(=O)C[C@H]2CCCCNC2=O)CC1 ZINC000328789223 334757061 /nfs/dbraw/zinc/75/70/61/334757061.db2.gz PVXXRUICSFOCMC-QQFBHYJXSA-N 0 0 322.493 5.085 10 30 DKEERN C[C@H](NC(=O)C[C@H]1CCCCNC1=O)c1cccc2ccccc21 ZINC000328801039 334758037 /nfs/dbraw/zinc/75/80/37/334758037.db2.gz YZDFMOOCJBSZJJ-GOEBONIOSA-N 0 0 324.424 5.004 10 30 DKEERN O=C(C[C@@H]1CCCCC(=O)N1)NC1CCC2(CCCCC2)CC1 ZINC000328829017 334758331 /nfs/dbraw/zinc/75/83/31/334758331.db2.gz QUTVTFABRMLDPR-INIZCTEOSA-N 0 0 320.477 5.125 10 30 DKEERN O=C(C[C@H]1CCCCC(=O)N1)NC1CCC2(CCCCC2)CC1 ZINC000328829020 334758357 /nfs/dbraw/zinc/75/83/57/334758357.db2.gz QUTVTFABRMLDPR-MRXNPFEDSA-N 0 0 320.477 5.125 10 30 DKEERN C[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCC(=O)N[C@H]1C(C)(C)C ZINC000329290589 335960784 /nfs/dbraw/zinc/96/07/84/335960784.db2.gz QRCUEDOLYZIURZ-FRFSOERESA-N 0 0 322.493 5.083 10 30 DKEERN C[C@@H](CC1CCCCC1)C(=O)N[C@@H]1CCC(=O)N[C@H]1C(C)(C)C ZINC000329290590 335960653 /nfs/dbraw/zinc/96/06/53/335960653.db2.gz QRCUEDOLYZIURZ-YSVLISHTSA-N 0 0 322.493 5.083 10 30 DKEERN Cc1cnc([C@@H](C)NC(=O)C2(C3CCCCC3)CCCCC2)o1 ZINC000329434934 335975990 /nfs/dbraw/zinc/97/59/90/335975990.db2.gz LIKHQHMMGWTDSZ-OAHLLOKOSA-N 0 0 318.461 5.531 10 30 DKEERN CCN1c2ccccc2SC1=CC=Nc1ccccc1C(C)=O ZINC000409419465 257217228 /nfs/dbraw/zinc/21/72/28/257217228.db2.gz BIWNYVZZEPYCAD-CLKLQPIGSA-N 0 0 322.433 5.065 10 30 DKEERN CCN1c2ccccc2SC1=CC=Nc1ccccc1C(C)=O ZINC000409419466 257217268 /nfs/dbraw/zinc/21/72/68/257217268.db2.gz BIWNYVZZEPYCAD-VUCFFFMQSA-N 0 0 322.433 5.065 10 30 DKEERN Fc1ccc(-c2ccccc2C(F)(F)F)cc1C(F)(F)F ZINC000536957204 563650337 /nfs/dbraw/zinc/65/03/37/563650337.db2.gz DOQFZAYBVLBOTG-UHFFFAOYSA-N 0 0 308.196 5.530 10 30 DKEERN FC(F)=Cc1ccc(N=C(c2ccccc2)c2ccccc2)cc1 ZINC000584592647 337373530 /nfs/dbraw/zinc/37/35/30/337373530.db2.gz YHYFLPQDKUQRTR-UHFFFAOYSA-N 0 0 319.354 6.093 10 30 DKEERN CC#Cc1ccc(C#Cc2ccc(CCCC)cc2)c(C)c1C ZINC000584593030 337373563 /nfs/dbraw/zinc/37/35/63/337373563.db2.gz FOOMDVGBZOQRGU-UHFFFAOYSA-N 0 0 300.445 5.417 10 30 DKEERN C=CCc1ccccc1Oc1c(Cl)c(Cl)ccc1[N+](=O)[O-] ZINC000584593120 337373648 /nfs/dbraw/zinc/37/36/48/337373648.db2.gz AIGCBMFEYIGEIM-UHFFFAOYSA-N 0 0 324.163 5.422 10 30 DKEERN CCCCCCCCOc1cc([N+](=O)[O-])ccc1OCC1CC1 ZINC000584593194 337373653 /nfs/dbraw/zinc/37/36/53/337373653.db2.gz PEDVRNCAYQZEQC-UHFFFAOYSA-N 0 0 321.417 5.123 10 30 DKEERN CCC1=C[C@H]2C/C(=N/c3ccccc3C(F)(F)F)C[C@@H](C1)C2 ZINC000584593197 337373647 /nfs/dbraw/zinc/37/36/47/337373647.db2.gz BVIIBZFBKXHQNU-UROLGKGHSA-N 0 0 307.359 5.934 10 30 DKEERN CCC(=O)[C@@H](C#N)c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000584594432 337373834 /nfs/dbraw/zinc/37/38/34/337373834.db2.gz BYHDNEOREGOJBF-INIZCTEOSA-N 0 0 315.825 5.077 10 30 DKEERN CCC(=O)[C@H](C#N)c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000584594433 337373881 /nfs/dbraw/zinc/37/38/81/337373881.db2.gz BYHDNEOREGOJBF-MRXNPFEDSA-N 0 0 315.825 5.077 10 30 DKEERN COc1ccc(CC[C@H](C#N)c2ccc(Cl)cc2Cl)cc1 ZINC000584594461 337373875 /nfs/dbraw/zinc/37/38/75/337373875.db2.gz GVACCVXEEANPKS-CYBMUJFWSA-N 0 0 320.219 5.242 10 30 DKEERN COc1ccc(CC[C@@H](C#N)c2ccc(Cl)cc2Cl)cc1 ZINC000584594462 337373844 /nfs/dbraw/zinc/37/38/44/337373844.db2.gz GVACCVXEEANPKS-ZDUSSCGKSA-N 0 0 320.219 5.242 10 30 DKEERN CCCCCCCC[C@@H](C#N)c1ccc(Br)cc1 ZINC000584594664 337373785 /nfs/dbraw/zinc/37/37/85/337373785.db2.gz RRUIMKMUQZYHHQ-HNNXBMFYSA-N 0 0 308.263 5.807 10 30 DKEERN CCCCCCCC[C@H](C#N)c1ccc(Br)cc1 ZINC000584594665 337373813 /nfs/dbraw/zinc/37/38/13/337373813.db2.gz RRUIMKMUQZYHHQ-OAHLLOKOSA-N 0 0 308.263 5.807 10 30 DKEERN N#C[C@@H](CCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000584594683 337373845 /nfs/dbraw/zinc/37/38/45/337373845.db2.gz TVRDQFOHDTVRLL-GFCCVEGCSA-N 0 0 324.638 5.887 10 30 DKEERN N#C[C@H](CCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000584594684 337373871 /nfs/dbraw/zinc/37/38/71/337373871.db2.gz TVRDQFOHDTVRLL-LBPRGKRZSA-N 0 0 324.638 5.887 10 30 DKEERN N#C[C@@H](CCc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000584594762 337373809 /nfs/dbraw/zinc/37/38/09/337373809.db2.gz XYYOFJGYNQCTNJ-GFCCVEGCSA-N 0 0 324.638 5.887 10 30 DKEERN N#C[C@H](CCc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000584594763 337373791 /nfs/dbraw/zinc/37/37/91/337373791.db2.gz XYYOFJGYNQCTNJ-LBPRGKRZSA-N 0 0 324.638 5.887 10 30 DKEERN C=C(CCCCCCCCCCc1ccccc1)C(=O)OC ZINC000584594985 337373893 /nfs/dbraw/zinc/37/38/93/337373893.db2.gz KJHUCANYKWPEKJ-UHFFFAOYSA-N 0 0 302.458 5.469 10 30 DKEERN N#C[C@@H](CCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl ZINC000584595511 337373897 /nfs/dbraw/zinc/37/38/97/337373897.db2.gz CKBJYUJUQGOKRD-LLVKDONJSA-N 0 0 324.182 5.209 10 30 DKEERN N#C[C@H](CCOc1ccc(F)cc1)c1ccc(Cl)cc1Cl ZINC000584595512 337373928 /nfs/dbraw/zinc/37/39/28/337373928.db2.gz CKBJYUJUQGOKRD-NSHDSACASA-N 0 0 324.182 5.209 10 30 DKEERN N#C[C@@H](CCOc1ccccc1)c1ccc(Cl)cc1Cl ZINC000584595592 337374040 /nfs/dbraw/zinc/37/40/40/337374040.db2.gz PPJXJKMRNJTMLW-GFCCVEGCSA-N 0 0 306.192 5.070 10 30 DKEERN N#C[C@H](CCOc1ccccc1)c1ccc(Cl)cc1Cl ZINC000584595593 337374090 /nfs/dbraw/zinc/37/40/90/337374090.db2.gz PPJXJKMRNJTMLW-LBPRGKRZSA-N 0 0 306.192 5.070 10 30 DKEERN CCCCCCCC[C@@H](C#N)c1ccccc1Br ZINC000584595598 337374028 /nfs/dbraw/zinc/37/40/28/337374028.db2.gz QCTVAZSRHSBJFK-AWEZNQCLSA-N 0 0 308.263 5.807 10 30 DKEERN CCCCCCCC[C@H](C#N)c1ccccc1Br ZINC000584595599 337374068 /nfs/dbraw/zinc/37/40/68/337374068.db2.gz QCTVAZSRHSBJFK-CQSZACIVSA-N 0 0 308.263 5.807 10 30 DKEERN N#C[C@@H](CCCOc1ccccc1)c1ccc(Cl)cc1Cl ZINC000584595630 337374081 /nfs/dbraw/zinc/37/40/81/337374081.db2.gz UETBITVUDYXMGE-CYBMUJFWSA-N 0 0 320.219 5.460 10 30 DKEERN N#C[C@H](CCCOc1ccccc1)c1ccc(Cl)cc1Cl ZINC000584595631 337374105 /nfs/dbraw/zinc/37/41/05/337374105.db2.gz UETBITVUDYXMGE-ZDUSSCGKSA-N 0 0 320.219 5.460 10 30 DKEERN CCCCCCCCCCC#Cc1ccccc1C(=O)OC ZINC000584597629 337374476 /nfs/dbraw/zinc/37/44/76/337374476.db2.gz LBNGILXXERGMMY-UHFFFAOYSA-N 0 0 300.442 5.356 10 30 DKEERN N#Cc1ccc(CCCCCCCc2ccc(C#N)cc2)cc1 ZINC000584599160 337370603 /nfs/dbraw/zinc/37/06/03/337370603.db2.gz PTCCIDRLUDLMLB-UHFFFAOYSA-N 0 0 302.421 5.166 10 30 DKEERN N#C[C@@H]1CCCC[C@@H]1N1c2ccccc2Sc2ccccc21 ZINC000584600362 337370671 /nfs/dbraw/zinc/37/06/71/337370671.db2.gz GMHYLUUYKXQYQV-GJZGRUSLSA-N 0 0 306.434 5.372 10 30 DKEERN CCCCCCCCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000584600871 337370819 /nfs/dbraw/zinc/37/08/19/337370819.db2.gz JPKNAVWWRIWUEM-UHFFFAOYSA-N 0 0 318.244 5.902 10 30 DKEERN C=CCCOc1ccc2c3ccc(CCC)c(F)c3oc2c1F ZINC000584601775 337370988 /nfs/dbraw/zinc/37/09/88/337370988.db2.gz AXFPXVOWZZWGJQ-UHFFFAOYSA-N 0 0 316.347 5.772 10 30 DKEERN CCCCCCCCCCCCOC[C@@H](C)O[C@@H](C)OCC ZINC000584602164 337371079 /nfs/dbraw/zinc/37/10/79/337371079.db2.gz HUBJWFHZSCPRPB-MOPGFXCFSA-N 0 0 316.526 5.712 10 30 DKEERN CCCCCCCCCCCCOC[C@H](C)O[C@@H](C)OCC ZINC000584602168 337371014 /nfs/dbraw/zinc/37/10/14/337371014.db2.gz HUBJWFHZSCPRPB-OALUTQOASA-N 0 0 316.526 5.712 10 30 DKEERN CCCCCCCCCCCCOC[C@H](C)O[C@H](C)OCC ZINC000584602170 337371034 /nfs/dbraw/zinc/37/10/34/337371034.db2.gz HUBJWFHZSCPRPB-RBUKOAKNSA-N 0 0 316.526 5.712 10 30 DKEERN CCCCCCCCCCCCOC[C@@H](C)O[C@H](C)OCC ZINC000584602171 337371040 /nfs/dbraw/zinc/37/10/40/337371040.db2.gz HUBJWFHZSCPRPB-RTBURBONSA-N 0 0 316.526 5.712 10 30 DKEERN C=CCCOc1ccc2c3ccc(CC)c(F)c3oc2c1F ZINC000584602196 337371098 /nfs/dbraw/zinc/37/10/98/337371098.db2.gz KFFQAXKONDJZHV-UHFFFAOYSA-N 0 0 302.320 5.382 10 30 DKEERN CCCCN(C)C(=O)CCCCCCCCCCCS ZINC000584602277 337371007 /nfs/dbraw/zinc/37/10/07/337371007.db2.gz PEIHXWOFHYNAES-UHFFFAOYSA-N 0 0 301.540 5.076 10 30 DKEERN C=CCOc1ccc2c(c1)Sc1ccccc1[C@H](CC)C2=O ZINC000584602599 337371100 /nfs/dbraw/zinc/37/11/00/337371100.db2.gz OORCAOPTWCSRMB-AWEZNQCLSA-N 0 0 310.418 5.093 10 30 DKEERN C=CCOc1ccc2c(c1)Sc1ccccc1[C@@H](CC)C2=O ZINC000584602601 337371051 /nfs/dbraw/zinc/37/10/51/337371051.db2.gz OORCAOPTWCSRMB-CQSZACIVSA-N 0 0 310.418 5.093 10 30 DKEERN C=CCCOc1ccc2c3ccc(OCC)c(F)c3oc2c1F ZINC000584602632 337371212 /nfs/dbraw/zinc/37/12/12/337371212.db2.gz QHQHTUUKBSPWKB-UHFFFAOYSA-N 0 0 318.319 5.218 10 30 DKEERN C=CCCOc1ccc2c3ccc(CC)c(F)c3sc2c1F ZINC000584602671 337371165 /nfs/dbraw/zinc/37/11/65/337371165.db2.gz UGLCIJITMBHZCB-UHFFFAOYSA-N 0 0 318.388 5.850 10 30 DKEERN CCCCCCCCCCCCCCC(=C(C)C)C(=O)OC ZINC000584604826 337371419 /nfs/dbraw/zinc/37/14/19/337371419.db2.gz MPMSZILSBFHJRV-UHFFFAOYSA-N 0 0 310.522 6.587 10 30 DKEERN C=CC/C(Br)=C(/Br)c1ccc(C)cc1 ZINC000584611212 337372159 /nfs/dbraw/zinc/37/21/59/337372159.db2.gz YQFZXRAGLCKXBH-QXMHVHEDSA-N 0 0 316.036 5.030 10 30 DKEERN F/C(=C\c1ccc(/C=C(\F)C(F)(F)F)cc1)C(F)(F)F ZINC000584611650 337372162 /nfs/dbraw/zinc/37/21/62/337372162.db2.gz NIYJXZKEKUBVSZ-OZDSWYPASA-N 0 0 302.164 5.432 10 30 DKEERN F/C(=C/c1ccc(/C=C(\F)C(F)(F)F)cc1)C(F)(F)F ZINC000584611657 337372131 /nfs/dbraw/zinc/37/21/31/337372131.db2.gz NIYJXZKEKUBVSZ-VTBWALSUSA-N 0 0 302.164 5.432 10 30 DKEERN F/C(=C\c1cccc(/C=C(\F)C(F)(F)F)c1)C(F)(F)F ZINC000584611932 337372310 /nfs/dbraw/zinc/37/23/10/337372310.db2.gz YUFZSWCJSUPHTJ-OZDSWYPASA-N 0 0 302.164 5.432 10 30 DKEERN CCCCCCCCCC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000584615882 337372959 /nfs/dbraw/zinc/37/29/59/337372959.db2.gz RDYOPIOCOQWTMQ-UHFFFAOYSA-N 0 0 318.844 5.699 10 30 DKEERN C=CCOc1ccc2c(c1)SCc1ccccc1[C@H](CC)C2=O ZINC000584617739 337373131 /nfs/dbraw/zinc/37/31/31/337373131.db2.gz NQGWWWPPBMBSOD-INIZCTEOSA-N 0 0 324.445 5.234 10 30 DKEERN C=CCOc1ccc2c(c1)SCc1ccccc1[C@@H](CC)C2=O ZINC000584617742 337373106 /nfs/dbraw/zinc/37/31/06/337373106.db2.gz NQGWWWPPBMBSOD-MRXNPFEDSA-N 0 0 324.445 5.234 10 30 DKEERN C=CCCCCCCCCCCCCCCOS(C)(=O)=O ZINC000584617893 337373053 /nfs/dbraw/zinc/37/30/53/337373053.db2.gz YGTUEWFUGSJRCA-UHFFFAOYSA-N 0 0 318.523 5.220 10 30 DKEERN C=C[C@H](O)CC(CCCCCCCC)CCCCCCCC ZINC000584620991 337374876 /nfs/dbraw/zinc/37/48/76/337374876.db2.gz AOQFTEVEDAQRHC-NRFANRHFSA-N 0 0 310.566 7.041 10 30 DKEERN C=C[C@@H](O)CC(CCCCCCCC)CCCCCCCC ZINC000584620992 337374785 /nfs/dbraw/zinc/37/47/85/337374785.db2.gz AOQFTEVEDAQRHC-OAQYLSRUSA-N 0 0 310.566 7.041 10 30 DKEERN CCCCCCCCN1C(=O)CC(C)(CCCCCC)CC1=O ZINC000584624359 337375362 /nfs/dbraw/zinc/37/53/62/337375362.db2.gz ZYFHPNXGLBDUSU-UHFFFAOYSA-N 0 0 323.521 5.473 10 30 DKEERN CCCCCCCCC#CCC#CCCO[C@@H]1CCCCO1 ZINC000584625409 337375390 /nfs/dbraw/zinc/37/53/90/337375390.db2.gz CCERUQWHXJFOCN-FQEVSTJZSA-N 0 0 304.474 5.067 10 30 DKEERN CCCCCCCCC#CCC#CCCO[C@H]1CCCCO1 ZINC000584625410 337375430 /nfs/dbraw/zinc/37/54/30/337375430.db2.gz CCERUQWHXJFOCN-HXUWFJFHSA-N 0 0 304.474 5.067 10 30 DKEERN CCCCCCCCCCCCCCC(=O)C[S@](C)=O ZINC000584626571 337376069 /nfs/dbraw/zinc/37/60/69/337376069.db2.gz RYFMWQKJEOPGBO-FQEVSTJZSA-N 0 0 302.524 5.025 10 30 DKEERN CCCCCCCCCCCCCCC(=O)C[S@@](C)=O ZINC000584626573 337376008 /nfs/dbraw/zinc/37/60/08/337376008.db2.gz RYFMWQKJEOPGBO-HXUWFJFHSA-N 0 0 302.524 5.025 10 30 DKEERN CCCCCCCCCCCCC[C@@H]1O[C@]1(C)C(=O)OCC ZINC000584627265 337376115 /nfs/dbraw/zinc/37/61/15/337376115.db2.gz QDMLSZSFRYQOLQ-HKUYNNGSSA-N 0 0 312.494 5.408 10 30 DKEERN CCCCCCCCCCCCC[C@H]1O[C@@]1(C)C(=O)OCC ZINC000584627267 337376188 /nfs/dbraw/zinc/37/61/88/337376188.db2.gz QDMLSZSFRYQOLQ-IEBWSBKVSA-N 0 0 312.494 5.408 10 30 DKEERN CCCCCCCCCCCCC[C@H]1O[C@]1(C)C(=O)OCC ZINC000584627268 337376200 /nfs/dbraw/zinc/37/62/00/337376200.db2.gz QDMLSZSFRYQOLQ-MJGOQNOKSA-N 0 0 312.494 5.408 10 30 DKEERN CCCCCCCCCCCCC[C@@H]1O[C@@]1(C)C(=O)OCC ZINC000584627269 337376139 /nfs/dbraw/zinc/37/61/39/337376139.db2.gz QDMLSZSFRYQOLQ-PKOBYXMFSA-N 0 0 312.494 5.408 10 30 DKEERN C=C(CC1CCCC1)C(=O)c1ccc(OC)c(Cl)c1Cl ZINC000584627633 337376185 /nfs/dbraw/zinc/37/61/85/337376185.db2.gz GBYUINBVIFMGNM-UHFFFAOYSA-N 0 0 313.224 5.321 10 30 DKEERN N#Cc1ccc(OCCCCCc2ccccc2)c2occc21 ZINC000584635488 337375200 /nfs/dbraw/zinc/37/52/00/337375200.db2.gz KQMVBMRHDSPVSQ-UHFFFAOYSA-N 0 0 305.377 5.096 10 30 DKEERN C=Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000584636130 337374734 /nfs/dbraw/zinc/37/47/34/337374734.db2.gz ZGUIRKVONJNPDU-UHFFFAOYSA-N 0 0 322.170 5.254 10 30 DKEERN CCCCCCCCCCC/C=C/CCCOS(C)(=O)=O ZINC000584636382 337375781 /nfs/dbraw/zinc/37/57/81/337375781.db2.gz UINODNIHQJYZEH-BUHFOSPRSA-N 0 0 318.523 5.220 10 30 DKEERN N#Cc1ccc(OCCCCCc2ccccc2)c2ccoc21 ZINC000584640189 337379903 /nfs/dbraw/zinc/37/99/03/337379903.db2.gz OAYSBLWXPTZUJO-UHFFFAOYSA-N 0 0 305.377 5.096 10 30 DKEERN C=CCc1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 ZINC000584650238 337380732 /nfs/dbraw/zinc/38/07/32/337380732.db2.gz UGLWTOVWENPSPL-UHFFFAOYSA-N 0 0 307.824 5.901 10 30 DKEERN CCCCCCCCCCCCCCCC[C@H](F)C(N)=O ZINC000584650559 337380737 /nfs/dbraw/zinc/38/07/37/337380737.db2.gz UGOHZYIKNSYLTQ-KRWDZBQOSA-N 0 0 301.490 5.681 10 30 DKEERN CCCCCCCCCCCCCCCC[C@@H](F)C(N)=O ZINC000584650560 337380796 /nfs/dbraw/zinc/38/07/96/337380796.db2.gz UGOHZYIKNSYLTQ-QGZVFWFLSA-N 0 0 301.490 5.681 10 30 DKEERN O=C1C=C[C@]2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12 ZINC000584650712 337380851 /nfs/dbraw/zinc/38/08/51/337380851.db2.gz FWFFEKXEBWAMIO-FQEVSTJZSA-N 0 0 306.792 5.029 10 30 DKEERN O=C1C=C[C@@]2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12 ZINC000584650713 337380892 /nfs/dbraw/zinc/38/08/92/337380892.db2.gz FWFFEKXEBWAMIO-HXUWFJFHSA-N 0 0 306.792 5.029 10 30 DKEERN Cc1cc2c(c(C)c1)C(c1ccccc1)=C(c1ccccc1)C2=O ZINC000584652687 337381134 /nfs/dbraw/zinc/38/11/34/337381134.db2.gz JVNRJYRCFYXQBC-UHFFFAOYSA-N 0 0 310.396 5.459 10 30 DKEERN CC(C)(C)c1cc(/N=C/c2ccccc2O)cc(C(C)(C)C)c1 ZINC000584655495 337377884 /nfs/dbraw/zinc/37/78/84/337377884.db2.gz CRMVSNHIDQIQDO-HYARGMPZSA-N 0 0 309.453 5.738 10 30 DKEERN CCCCCCCCCCCCOc1cc(O)cc(CO)c1 ZINC000584655647 337377873 /nfs/dbraw/zinc/37/78/73/337377873.db2.gz PJPUDJCYAMLYND-UHFFFAOYSA-N 0 0 308.462 5.184 10 30 DKEERN Cc1cc(N=C(c2ccccc2)c2ccccc2)cc(C)c1N ZINC000584655658 337377814 /nfs/dbraw/zinc/37/78/14/337377814.db2.gz RNHXJNWDONUZRJ-UHFFFAOYSA-N 0 0 300.405 5.055 10 30 DKEERN C=C(OCC)[C@@H](C[C@@H](C)CCC=C(C)C)Oc1cccc(F)n1 ZINC000584660334 337378292 /nfs/dbraw/zinc/37/82/92/337378292.db2.gz YCJYPXATFKWEGR-DOTOQJQBSA-N 0 0 321.436 5.291 10 30 DKEERN C=C(OCC)[C@@H](C[C@H](C)CCC=C(C)C)Oc1cccc(F)n1 ZINC000584660337 337378240 /nfs/dbraw/zinc/37/82/40/337378240.db2.gz YCJYPXATFKWEGR-NVXWUHKLSA-N 0 0 321.436 5.291 10 30 DKEERN C=C(OCC)[C@H](C[C@@H](C)CCC=C(C)C)Oc1cccc(F)n1 ZINC000584660338 337378322 /nfs/dbraw/zinc/37/83/22/337378322.db2.gz YCJYPXATFKWEGR-RDJZCZTQSA-N 0 0 321.436 5.291 10 30 DKEERN C=C(OCC)[C@H](C[C@H](C)CCC=C(C)C)Oc1cccc(F)n1 ZINC000584660339 337378302 /nfs/dbraw/zinc/37/83/02/337378302.db2.gz YCJYPXATFKWEGR-WBVHZDCISA-N 0 0 321.436 5.291 10 30 DKEERN C/C(=N\c1cc(C(F)(F)F)nc2cccc(C)c12)C(F)(F)F ZINC000584660549 337378225 /nfs/dbraw/zinc/37/82/25/337378225.db2.gz IWEKKXYGBZOZJA-ODCIPOBUSA-N 0 0 320.236 5.217 10 30 DKEERN COc1ccc(N(C)c2c(C)cc(C#N)cc2C)cc1C(C)C ZINC000584662128 337378374 /nfs/dbraw/zinc/37/83/74/337378374.db2.gz XCILNYVTUHXNDR-UHFFFAOYSA-N 0 0 308.425 5.075 10 30 DKEERN COCOc1ccc(Nc2c(C)cc(C#N)cc2C)cc1C(C)C ZINC000584662160 337378356 /nfs/dbraw/zinc/37/83/56/337378356.db2.gz YSIJHCJZEAOJQF-UHFFFAOYSA-N 0 0 324.424 5.025 10 30 DKEERN