smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)/C=C/c1ccc(Oc2ncnc3ccccc32)cc1 ZINC000096932586 185132286 /nfs/dbraw/zinc/13/22/86/185132286.db2.gz UBAOFCPWUKWMHU-VOTSOKGWSA-N 0 0 290.322 4.024 1 30 CIEFRN Cc1ccc(C(=O)C=CNc2cccc(O)c2)cc1 ZINC000102602423 185781957 /nfs/dbraw/zinc/78/19/57/185781957.db2.gz SJMDCGREXQRGKT-CQRYCMKKSA-N 0 0 253.301 4.002 1 30 CIEFRN Cc1cccc(C)c1NC1=C(Cl)C(=O)O[C@H]1OC(C)C ZINC000102809760 185792545 /nfs/dbraw/zinc/79/25/45/185792545.db2.gz JNGRGGOGZRQMAD-OVGFGYAMSA-N 0 0 295.766 4.123 1 30 CIEFRN Cc1ccc(C(=O)C=CNc2ccc(C)c(C)c2)cc1 ZINC000102955009 185800646 /nfs/dbraw/zinc/80/06/46/185800646.db2.gz CIAMLHZCZHEMRV-KHPPLWFESA-N 0 0 265.356 4.420 3 30 CIEFRN CCC(=O)/C(C)=C/[C@H](C)C[C@@H](C)C[C@@](C)(O)CC ZINC000169358060 188660792 /nfs/dbraw/zinc/66/07/92/188660792.db2.gz NFZDDCVNVZBRDV-ABQBROGMSA-N 0 0 254.414 4.125 1 30 CIEFRN CC(=O)/C=C\[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]12C ZINC000004685871 169998499 /nfs/dbraw/zinc/99/84/99/169998499.db2.gz SNUHZNCSBAQVJV-JMIDWERWSA-N 0 0 278.436 4.125 1 30 in-vitro CIEFRN FC(F)(F)c1cccc(NN=Cc2cccs2)c1 ZINC000004923204 170041766 /nfs/dbraw/zinc/04/17/66/170041766.db2.gz PHBRMCWEJXFFAY-LZYBPNLTSA-N 0 0 270.279 4.213 1 30 CIEFRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1cc2ccccc2o1 ZINC000005070879 170063899 /nfs/dbraw/zinc/06/38/99/170063899.db2.gz WUUOLLZBVMMRJL-RGVLZGJSSA-N 0 0 290.326 4.145 3 30 CIEFRN C[C@H]1CCCC(N=Nc2nc3ccccc3s2)C1 ZINC000005161571 170072248 /nfs/dbraw/zinc/07/22/48/170072248.db2.gz JJGOYBMRUHKVKA-WSJCWXPMSA-N 0 0 259.378 4.274 3 30 CIEFRN C=C(CCOC)CC[C@@H]1CCCCC(=C)[C@H]1OC(C)=O ZINC000005858186 170147667 /nfs/dbraw/zinc/14/76/67/170147667.db2.gz UIUDSRAYOXSVMK-DLBZAZTESA-N 0 0 280.408 4.037 1 30 CIEFRN O=C1c2ccccc2-c2nnc3c(c21)CC=C1C=CC=C[C@H]13 ZINC000027303396 171512091 /nfs/dbraw/zinc/51/20/91/171512091.db2.gz HWFDBSLUSFRCTC-PXAZEXFGSA-N 0 0 284.318 4.037 1 30 CIEFRN Cc1cccc(C#Cc2cccc(-c3ccccc3)c2)n1 ZINC000028362517 171557147 /nfs/dbraw/zinc/55/71/47/171557147.db2.gz VHWNDWXFKXVZJA-UHFFFAOYSA-N 0 0 269.347 4.457 1 30 CIEFRN CCCC[C@]12Cc3c4c[nH]nc4ccc3C1=C(C)C(=O)CC2 ZINC000033977122 171828392 /nfs/dbraw/zinc/82/83/92/171828392.db2.gz CYXNVXKPDKUFJA-IBGZPJMESA-N 0 0 294.398 4.432 1 30 CIEFRN C[C@]1(c2ccccc2)OC(/C=C/c2ccsc2)=CC1=O ZINC000034457314 171840453 /nfs/dbraw/zinc/84/04/53/171840453.db2.gz SPTZDLYVXGJHHF-IWAYRVGRSA-N 0 0 282.364 4.160 1 30 CIEFRN CC1(C)OC(/C=C/c2cc3ccccc3s2)=CC1=O ZINC000034463736 171841167 /nfs/dbraw/zinc/84/11/67/171841167.db2.gz NMBFCOJIAVTPOR-BQYQJAHWSA-N 0 0 270.353 4.176 1 30 CIEFRN C=CC[C@@H](OC(=O)C=C)c1c(C)ccc2ccccc21 ZINC000040420182 174257204 /nfs/dbraw/zinc/25/72/04/174257204.db2.gz KSOHYUIIFTVOMT-MRXNPFEDSA-N 0 0 266.340 4.495 1 30 CIEFRN CCCCCCC[C@@H]1C/C(=C\Br)OC1=O ZINC000043352333 175020453 /nfs/dbraw/zinc/02/04/53/175020453.db2.gz MVPHRGVPCPRSTG-OYVNLZQHSA-N 0 0 275.186 4.146 1 30 CIEFRN CCCCCCCC#CC#C[C@H]1CC(=O)C=C(C)C1 ZINC000044351396 175166532 /nfs/dbraw/zinc/16/65/32/175166532.db2.gz IQGBPJFXIUKNHN-QGZVFWFLSA-N 0 0 256.389 4.279 1 30 CIEFRN C=CC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2[C@@H]1O ZINC000045300373 175355103 /nfs/dbraw/zinc/35/51/03/175355103.db2.gz LCFHPVIBWDQGOS-SFTDATJTSA-N 0 0 288.390 4.478 1 30 CIEFRN Cc1ccc(/C=C2\CCC3=CC(=O)CC[C@@]3(C)C2=O)cc1 ZINC000071296565 176112191 /nfs/dbraw/zinc/11/21/91/176112191.db2.gz WVVWWLCHIMCVKY-FERCGXDMSA-N 0 0 280.367 4.037 1 30 CIEFRN CC/C(=N\NC(=S)Nc1ccccc1)c1ccc(C)cc1 ZINC000071340381 176130485 /nfs/dbraw/zinc/13/04/85/176130485.db2.gz YCLWASBWKZUTSE-KNTRCKAVSA-N 0 0 297.427 4.096 1 30 CIEFRN O=C1c2ccccc2C(=Nc2ccccc2)c2ccccc21 ZINC000072106587 176316473 /nfs/dbraw/zinc/31/64/73/176316473.db2.gz MPBPNPFTFUGSGC-UHFFFAOYSA-N 0 0 283.330 4.400 1 30 CIEFRN CCCCCCCCn1cc(CCc2ccccc2)nn1 ZINC000072124973 176320793 /nfs/dbraw/zinc/32/07/93/176320793.db2.gz OZJHYLUJACHTND-UHFFFAOYSA-N 0 0 285.435 4.424 1 30 CIEFRN O/N=C(\NC1CCCCC1)c1ccccc1-c1ccccc1 ZINC000072183811 176335095 /nfs/dbraw/zinc/33/50/95/176335095.db2.gz NYNNBMUASNHDNW-UHFFFAOYSA-N 0 0 294.398 4.412 1 30 CIEFRN COc1ccc2c(c1)[nH]cc2-c1nc2ccccc2cc1C#N ZINC000073295599 176465627 /nfs/dbraw/zinc/46/56/27/176465627.db2.gz YDWHKZUXXIWDPQ-UHFFFAOYSA-N 0 0 299.333 4.263 1 30 CIEFRN C=CCNC(=S)OCCCCCCCCCC ZINC000073405413 176470678 /nfs/dbraw/zinc/47/06/78/176470678.db2.gz STIGPEOTGZPQSP-UHFFFAOYSA-N 0 0 257.443 4.204 1 30 CIEFRN Cc1ccc([C@H]2O[C@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000049113720 526044823 /nfs/dbraw/zinc/04/48/23/526044823.db2.gz ADGQVAHBLJXFLH-UXHICEINSA-N 0 0 292.378 4.197 1 30 CIEFRN C=C1C=C2[C@H](CCO)CC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C ZINC000085545269 560070820 /nfs/dbraw/zinc/07/08/20/560070820.db2.gz IXENMLSTHRHBRR-UYHBIPHVSA-N 0 0 284.443 4.500 1 30 biogenic,in-vitro CIEFRN CCCCC/C=C/[C@@H](C=O)CCc1ccc(O)cc1 ZINC000059587111 560082821 /nfs/dbraw/zinc/08/28/21/560082821.db2.gz UIUGNHACWAWURI-FYCOFBDGSA-N 0 0 260.377 4.276 1 30 biogenic,in-vitro CIEFRN C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(/C)COC(C)=O ZINC000014690715 571720185 /nfs/dbraw/zinc/72/01/85/571720185.db2.gz RCFGRZLLBGMERD-BVYDWFGOSA-N 0 0 262.393 4.268 1 30 endogenous,in-man CIEFRN CCCCCCCCCCCC[C@H](O)[C@@H]1CCC(=O)O1 ZINC000086036057 571793804 /nfs/dbraw/zinc/79/38/04/571793804.db2.gz VFLQJBVJJLGBKM-HOTGVXAUSA-N 0 0 284.440 4.364 1 30 endogenous,in-man CIEFRN CC(C)(C)c1cc(C(C)(C)C=O)cc(C(C)(C)C)c1O ZINC000095561978 185009619 /nfs/dbraw/zinc/00/96/19/185009619.db2.gz WVPNWYQTTYDMCS-UHFFFAOYSA-N 0 0 276.420 4.464 1 30 CIEFRN CSC(=CC(=O)/C=C/c1ccc(Cl)cc1)SC ZINC000095574912 185011036 /nfs/dbraw/zinc/01/10/36/185011036.db2.gz YCDZJOIXIYKHIK-VMPITWQZSA-N 0 0 284.833 4.490 1 30 CIEFRN Clc1cccc2nc(C#Cc3ccccc3)ccc12 ZINC000095586542 185012017 /nfs/dbraw/zinc/01/20/17/185012017.db2.gz VXDYZKOEACJPHM-UHFFFAOYSA-N 0 0 263.727 4.288 1 30 CIEFRN FC(F)(F)c1cccc(C#Cc2ccc3ccccc3n2)n1 ZINC000095588776 185012760 /nfs/dbraw/zinc/01/27/60/185012760.db2.gz UUKRZSDGGPCOTN-UHFFFAOYSA-N 0 0 298.267 4.048 1 30 CIEFRN CCCCCCCOc1ccc2c(c1)CCc1nccn1-2 ZINC000095594528 185014168 /nfs/dbraw/zinc/01/41/68/185014168.db2.gz CCONZSTZWHMHEM-UHFFFAOYSA-N 0 0 284.403 4.320 1 30 CIEFRN Cc1ccc(NN=C(C#N)c2ccccc2C#N)cc1 ZINC000095589955 185014602 /nfs/dbraw/zinc/01/46/02/185014602.db2.gz ADEOPUGEQYQSIE-QBNCKDSPSA-N 0 0 260.300 4.215 1 30 CIEFRN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccccc1O ZINC000095595533 185015042 /nfs/dbraw/zinc/01/50/42/185015042.db2.gz FROMJKBOWTXTSZ-YBFXNURJSA-N 0 0 283.371 4.454 1 30 CIEFRN C[C@H]1CCCc2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc21 ZINC000096906389 185128690 /nfs/dbraw/zinc/12/86/90/185128690.db2.gz TZNKFRNTXAECKL-JTQLQIEISA-N 0 0 297.789 4.296 1 30 CIEFRN N#Cc1cc(-c2ccc(C3(C(F)(F)F)CC3)cc2)ccn1 ZINC000096929159 185131849 /nfs/dbraw/zinc/13/18/49/185131849.db2.gz IWCVFIGFXYUAQM-UHFFFAOYSA-N 0 0 288.272 4.214 1 30 CIEFRN CCCCCCCCn1cc(-c2cccc(O)c2)nn1 ZINC000084619680 178905863 /nfs/dbraw/zinc/90/58/63/178905863.db2.gz BJGOCNDCWYKFEA-UHFFFAOYSA-N 0 0 273.380 4.011 1 30 CIEFRN C=C[C@@H](/C=C/c1ccc(O)cc1)c1ccc(O)c(OC)c1 ZINC000095913555 290875029 /nfs/dbraw/zinc/87/50/29/290875029.db2.gz APVUNYPUJLEPIY-GBXSZLQWSA-N 0 0 282.339 4.089 1 30 biogenic,in-vitro CIEFRN C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C)(C)C=C3 ZINC000015119414 290875031 /nfs/dbraw/zinc/87/50/31/290875031.db2.gz DWYNSYAYGXNRPD-UHFFFAOYSA-N 0 0 296.366 4.441 1 30 biogenic,in-vitro CIEFRN CCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 ZINC000043504533 290876237 /nfs/dbraw/zinc/87/62/37/290876237.db2.gz GHBAGMWSYWCUGX-CMDGGOBGSA-N 0 0 290.403 4.429 1 30 biogenic,in-vitro CIEFRN C=C1C(=O)C([Si](C)(C)C)=C2C=C(C)C3(CC3)[C@@]12C ZINC000195471471 189676242 /nfs/dbraw/zinc/67/62/42/189676242.db2.gz OKTPDGYISLYJGZ-HNNXBMFYSA-N 0 0 258.437 4.046 1 30 CIEFRN C[C@@H]1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1 ZINC000000009203 169505419 /nfs/dbraw/zinc/50/54/19/169505419.db2.gz MSZPJTWPCMFJTM-SNVBAGLBSA-N 0 0 284.384 4.310 1 30 CIEFRN CCNC(=S)NN=c1c2cccc3cccc(c1=O)c23 ZINC000003232456 169870337 /nfs/dbraw/zinc/87/03/37/169870337.db2.gz WKNYINCNHDHIHZ-ZCXUNETKSA-N 0 0 283.356 4.295 1 30 CIEFRN Cc1cccc(NN=Cc2ccc(Br)cc2)c1 ZINC000004927207 170041646 /nfs/dbraw/zinc/04/16/46/170041646.db2.gz GQZCCBZEZLVIQQ-MHWRWJLKSA-N 0 0 289.176 4.204 1 30 CIEFRN Cc1ccc(NN=Cc2ccc(F)cc2F)cc1Cl ZINC000005163480 170072791 /nfs/dbraw/zinc/07/27/91/170072791.db2.gz SJMNWJGCWVBOOI-QGMBQPNBSA-N 0 0 280.705 4.373 1 30 CIEFRN C=CCCCCC[C@H](O)[C@@H](O)C/C=C\C/C=C\CC ZINC000005844855 170146510 /nfs/dbraw/zinc/14/65/10/170146510.db2.gz PFODYVTXEFDXQP-LSRFYDDCSA-N 0 0 266.425 4.147 1 30 CIEFRN C=CC(C)(C)[C@]1(CC=C(C)C)C(=O)Nc2ccccc2C1=O ZINC000005854301 170147090 /nfs/dbraw/zinc/14/70/90/170147090.db2.gz LAXFAGHIJVQGNK-IBGZPJMESA-N 0 0 297.398 4.376 1 30 CIEFRN C=CCn1c(SCc2ccc(F)cc2)nc2cccnc21 ZINC000006877795 170251662 /nfs/dbraw/zinc/25/16/62/170251662.db2.gz WZMHYPTVTHTAKX-UHFFFAOYSA-N 0 0 299.374 4.049 1 30 CIEFRN COC(=O)N1C(C)=Cc2ccccc2[C@@H]1C/C(C)=C/C(C)=O ZINC000008682203 170345086 /nfs/dbraw/zinc/34/50/86/170345086.db2.gz BYGKZTHTCSIWEU-KQPPXVQYSA-N 0 0 299.370 4.096 1 30 CIEFRN O=C1c2ccccc2[C@@H](c2ccccc2)/C1=C/c1ccncc1 ZINC000025994472 171469701 /nfs/dbraw/zinc/46/97/01/171469701.db2.gz ALLOQIRZHVQYIA-GRTQGXPSSA-N 0 0 297.357 4.493 1 30 in-vivo CIEFRN CCCCC#Cc1nc2cc(OC)ccc2n2cccc12 ZINC000028642526 171568671 /nfs/dbraw/zinc/56/86/71/171568671.db2.gz CHVZSKXHGXKTIP-UHFFFAOYSA-N 0 0 278.355 4.038 1 30 CIEFRN Cc1nc2cc(-c3cccc(C#N)c3)ccc2s1 ZINC000028710062 171570873 /nfs/dbraw/zinc/57/08/73/171570873.db2.gz QCTQEXSACACMOJ-UHFFFAOYSA-N 0 0 250.326 4.143 1 30 in-vivo CIEFRN COc1cccc(-c2sc3ccccc3c2C#N)c1 ZINC000028816747 171576169 /nfs/dbraw/zinc/57/61/69/171576169.db2.gz MKJQIGRQHSWNFU-UHFFFAOYSA-N 0 0 265.337 4.449 1 30 CIEFRN N#Cc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1 ZINC000036389316 172629601 /nfs/dbraw/zinc/62/96/01/172629601.db2.gz XBIMHKZJKVKKKJ-QGZVFWFLSA-N 0 0 291.325 4.227 3 30 CIEFRN N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccccc1 ZINC000040429800 174259398 /nfs/dbraw/zinc/25/93/98/174259398.db2.gz BJGTVGVUQUXNMZ-UHFFFAOYSA-N 0 0 280.330 4.020 1 30 CIEFRN C[C@]12CC[C@@H]3[C@H](CC[C@@H](CCO)C3(C)C)[C@@H]1CC[C@H]2C#N ZINC000040488561 174290082 /nfs/dbraw/zinc/29/00/82/174290082.db2.gz KCPRWVUBQCFBFG-NXHUNJGVSA-N 0 0 289.463 4.387 1 30 CIEFRN CCCCCCC[C@]1(C)CC(=O)c2ccc(O)cc2O1 ZINC000043394126 175035107 /nfs/dbraw/zinc/03/51/07/175035107.db2.gz NGNJBJKCBBENBL-QGZVFWFLSA-N 0 0 276.376 4.477 1 30 CIEFRN CCCCCCCC[C@@H]1C=Cc2c(cc(C)oc2=O)O1 ZINC000043569427 175067443 /nfs/dbraw/zinc/06/74/43/175067443.db2.gz NZAHBBSXNCATIU-CQSZACIVSA-N 0 0 276.376 4.473 1 30 CIEFRN CNc1nc(C)c(C(=O)/C=C/c2ccc(Cl)cc2)s1 ZINC000071280482 176108818 /nfs/dbraw/zinc/10/88/18/176108818.db2.gz AFIYOEHOHSGDDN-VMPITWQZSA-N 0 0 292.791 4.043 1 30 CIEFRN CON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000072185511 176335856 /nfs/dbraw/zinc/33/58/56/176335856.db2.gz CBSBWFAKQWSGJB-UHFFFAOYSA-N 0 0 280.154 4.392 1 30 CIEFRN CCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000053276528 520127743 /nfs/dbraw/zinc/12/77/43/520127743.db2.gz KYRFYUVDQPWDRU-UHFFFAOYSA-N 0 0 292.386 4.052 1 30 CIEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C=C[C@@H]2C#N ZINC000049068088 525350431 /nfs/dbraw/zinc/35/04/31/525350431.db2.gz RKXLTUXVXSBAFW-IPOQXWOTSA-N 0 0 297.442 4.226 1 30 CIEFRN Cc1ccc([C@H]2O[C@@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000049113724 526045569 /nfs/dbraw/zinc/04/55/69/526045569.db2.gz ADGQVAHBLJXFLH-WOJBJXKFSA-N 0 0 292.378 4.197 1 30 CIEFRN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC1=COC[C@@H]1O ZINC000070454903 560047955 /nfs/dbraw/zinc/04/79/55/560047955.db2.gz YMGIKCLMZYGXAM-SFNKJDCFSA-N 0 0 290.447 4.450 1 30 biogenic,in-vitro CIEFRN N#Cc1c(/N=C\c2ccco2)sc2c1CCCCC2 ZINC000100451408 230392011 /nfs/dbraw/zinc/39/20/11/230392011.db2.gz QWMRXFGGEHXIIP-YVLHZVERSA-N 0 0 270.357 4.232 1 30 CIEFRN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1cccnc1 ZINC000095598332 185015112 /nfs/dbraw/zinc/01/51/12/185015112.db2.gz IAEQZEILSUWNJM-YBFXNURJSA-N 0 0 268.360 4.144 1 30 CIEFRN COc1cc2occ(C(=O)/C=C/c3ccccc3)c2cc1O ZINC000096921269 185130584 /nfs/dbraw/zinc/13/05/84/185130584.db2.gz YJQPWQAVHRGPKE-BQYQJAHWSA-N 0 0 294.306 4.043 1 30 CIEFRN COC(=O)N1C(C)=Cc2ccccc2[C@H]1C/C(C)=C\C(C)=O ZINC000084518523 178897305 /nfs/dbraw/zinc/89/73/05/178897305.db2.gz BYGKZTHTCSIWEU-QJWNTBNXSA-N 0 0 299.370 4.096 1 30 CIEFRN C=C[C@H](C[C@@H](O)c1ccc(OC)cc1)c1cccc(OC)c1 ZINC000084759605 178924454 /nfs/dbraw/zinc/92/44/54/178924454.db2.gz HKGIOGWQARIHKD-AUUYWEPGSA-N 0 0 298.382 4.097 1 30 CIEFRN N#C[C@H]1C[C@H]2CC[C@@H]1N(c1ccnc3cc(Cl)ccc31)C2 ZINC000169363419 136556790 /nfs/dbraw/zinc/55/67/90/136556790.db2.gz HRRGWDXEGRIJGB-HSMVNMDESA-N 0 0 297.789 4.017 1 30 CIEFRN Cc1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(C)C)c(C)c1 ZINC000102361874 185775144 /nfs/dbraw/zinc/77/51/44/185775144.db2.gz QXFXBENUEDLHGT-XOAFGZPJSA-N 0 0 295.766 4.123 1 30 CIEFRN C=CC(C)(C)c1c(OC)cc(/C=C/c2ccccc2)oc1=O ZINC000005230095 290874688 /nfs/dbraw/zinc/87/46/88/290874688.db2.gz KMDTUENEFAGCES-VAWYXSNFSA-N 0 0 296.366 4.282 1 30 biogenic,in-vitro CIEFRN Nc1ccccc1/N=C/c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000001864514 169761198 /nfs/dbraw/zinc/76/11/98/169761198.db2.gz MIIOGXZUURBYMT-RQZCQDPDSA-N 0 0 297.339 4.142 1 30 CIEFRN C=CCCCCC[C@@H](O)[C@H](O)C/C=C\C/C=C\CC ZINC000005844852 170146750 /nfs/dbraw/zinc/14/67/50/170146750.db2.gz PFODYVTXEFDXQP-JWNHTEPXSA-N 0 0 266.425 4.147 1 30 CIEFRN N#CC(=NNc1ccccc1)c1nc2ccccc2o1 ZINC000006578432 170215484 /nfs/dbraw/zinc/21/54/84/170215484.db2.gz OVYAMTZJDXWTJI-NIVDNSEKSA-N 0 0 262.272 4.176 1 30 CIEFRN Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000007949577 170309321 /nfs/dbraw/zinc/30/93/21/170309321.db2.gz VAOZIGNCIRWVGN-VXLYETTFSA-N 0 0 297.745 4.040 1 30 CIEFRN C=CCNC1=C(C(=O)c2ccccc2)C(=O)CC(C)(C)C1 ZINC000013482917 170554968 /nfs/dbraw/zinc/55/49/68/170554968.db2.gz UJIUGQYODFSLQV-XMHGGMMESA-N 0 0 283.371 4.128 1 30 CIEFRN CCCCNC(=S)N=NC1C(=O)Nc2ccccc21 ZINC000013597968 170567637 /nfs/dbraw/zinc/56/76/37/170567637.db2.gz OOKWEWQUOCIRHD-MSUUIHNZSA-N 0 0 276.365 4.043 1 30 CIEFRN CC1=C/C(=N\O)[C@@H]([C@@H]2C=C(C)CC(C)(C)[C@@H]2O)C(C)(C)C1 ZINC000022913175 171402663 /nfs/dbraw/zinc/40/26/63/171402663.db2.gz JFSZVSHUGZIAMG-SJJWKXAYSA-N 0 0 291.435 4.162 1 30 CIEFRN CCC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 ZINC000027728661 171530519 /nfs/dbraw/zinc/53/05/19/171530519.db2.gz ZDBQDDQYTDGISL-ZAUBIYILSA-N 0 0 286.415 4.254 1 30 CIEFRN O=C1c2ccc3c(c2CC/C1=C\c1ccncc1)CCCC3 ZINC000028637262 171568034 /nfs/dbraw/zinc/56/80/34/171568034.db2.gz ZOMZPMBQMGVDNV-DTQAZKPQSA-N 0 0 289.378 4.173 1 30 CIEFRN CCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1 ZINC000035785483 172416072 /nfs/dbraw/zinc/41/60/72/172416072.db2.gz QRKSHQQCYXGMHS-GHRIWEEISA-N 0 0 251.276 4.143 1 30 CIEFRN c1ccc(C(=Nc2ccncc2)c2ccccc2)cc1 ZINC000036406501 172634786 /nfs/dbraw/zinc/63/47/86/172634786.db2.gz XHBDBABWICGFAN-UHFFFAOYSA-N 0 0 258.324 4.251 1 30 CIEFRN CCCCCCCCc1cc(=O)c2ccccc2n1O ZINC000043562149 175066530 /nfs/dbraw/zinc/06/65/30/175066530.db2.gz IWNHLHJZIFVFOS-UHFFFAOYSA-N 0 0 273.376 4.142 1 30 CIEFRN Cc1cc(NN=Cc2cccc(Cl)c2)c2ccccc2n1 ZINC000045323331 175359795 /nfs/dbraw/zinc/35/97/95/175359795.db2.gz IWXISXQWRUPNFR-YBFXNURJSA-N 0 0 295.773 4.065 1 30 CIEFRN CC(C)(C)CN/C(=N\O)c1ccccc1-c1ccccc1 ZINC000072101370 176316043 /nfs/dbraw/zinc/31/60/43/176316043.db2.gz FNCYJTOZVGOPPD-UHFFFAOYSA-N 0 0 282.387 4.125 1 30 CIEFRN N#Cc1cccc(F)c1-c1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000064549072 526713095 /nfs/dbraw/zinc/71/30/95/526713095.db2.gz RETYCCIPSGAAFV-UHFFFAOYSA-N 0 0 297.720 4.408 1 30 CIEFRN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21C ZINC000306121248 527314119 /nfs/dbraw/zinc/31/41/19/527314119.db2.gz DKRPZVPROVDZCP-MKUJHJDCSA-N 0 0 296.454 4.480 2 30 CIEFRN C=C[C@](C)(O)C[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]12C ZINC000070451101 560048944 /nfs/dbraw/zinc/04/89/44/560048944.db2.gz YJLWCUHAERZZBY-NEPXVJNWSA-N 0 0 292.463 4.085 1 30 biogenic,in-vitro CIEFRN CCCCCCCCCCC[C@H](/C=C/C(=O)[O-])C[NH2+]C ZINC000085510638 560073944 /nfs/dbraw/zinc/07/39/44/560073944.db2.gz PQXSFGZANDYIPR-FIFPYPGSSA-N 0 0 283.456 4.384 1 30 biogenic,in-vitro CIEFRN C=C1C=CC[C@@]2(C)[C@H](CCC3=CCOC3=O)C(=C)CC[C@H]12 ZINC000059588013 560082668 /nfs/dbraw/zinc/08/26/68/560082668.db2.gz RJSYFGBLQXZPPE-ZHALLVOQSA-N 0 0 284.399 4.355 1 30 biogenic,in-vitro CIEFRN C=C[C@H](/C=C\c1ccc(OC)cc1)c1ccc(O)cc1 ZINC000014439526 560221448 /nfs/dbraw/zinc/22/14/48/560221448.db2.gz MTYGOTBQCBXZQD-IJVDHGTGSA-N 0 0 266.340 4.384 1 30 biogenic,in-vitro CIEFRN N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N ZINC000095562224 185008821 /nfs/dbraw/zinc/00/88/21/185008821.db2.gz GTIAZJYYTMDICN-UHFFFAOYSA-N 0 0 270.744 4.235 1 30 CIEFRN N#Cc1cc(-c2ccccc2)n(-c2cccc(Cl)c2)c1N ZINC000095562286 185008974 /nfs/dbraw/zinc/00/89/74/185008974.db2.gz NNQKOZQONLKYIK-UHFFFAOYSA-N 0 0 293.757 4.252 1 30 CIEFRN N#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N ZINC000095563305 185010277 /nfs/dbraw/zinc/01/02/77/185010277.db2.gz UYRDBRWTLBJCGO-UHFFFAOYSA-N 0 0 284.771 4.376 1 30 CIEFRN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(O)cc1 ZINC000095594243 185014519 /nfs/dbraw/zinc/01/45/19/185014519.db2.gz NRTFHZYDZAHZMF-YBFXNURJSA-N 0 0 283.371 4.454 1 30 CIEFRN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccccn1 ZINC000095598337 185015678 /nfs/dbraw/zinc/01/56/78/185015678.db2.gz CYCFRQGZLFJGQD-YBFXNURJSA-N 0 0 268.360 4.144 1 30 CIEFRN C=C[C@H](C[C@H](O)c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000084654098 178910206 /nfs/dbraw/zinc/91/02/06/178910206.db2.gz ZOMHLCUXZJBPBH-KUHUBIRLSA-N 0 0 298.382 4.097 1 30 CIEFRN CCCCC[C@]12O[C@H]1CC[C@H]2OCc1ccccc1 ZINC000103286174 185826160 /nfs/dbraw/zinc/82/61/60/185826160.db2.gz PQLYTLPNGITARJ-IXDOHACOSA-N 0 0 260.377 4.084 1 30 CIEFRN C=C1CCC[C@]2(C)C[C@]3(OCC)OC(=O)C(C)=C3C[C@@]12C ZINC000033831090 290874503 /nfs/dbraw/zinc/87/45/03/290874503.db2.gz IKNWKYVCOWHPTC-SQNIBIBYSA-N 0 0 290.403 4.139 1 30 biogenic,in-vitro CIEFRN C=CC(C)(C)c1c[nH]c2cc(/C=C/C(C)=O)ccc21 ZINC000095486028 290875041 /nfs/dbraw/zinc/87/50/41/290875041.db2.gz BCQRPSUZLVHLEZ-VOTSOKGWSA-N 0 0 253.345 4.234 1 30 biogenic,in-vitro CIEFRN CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000004721540 170004798 /nfs/dbraw/zinc/00/47/98/170004798.db2.gz RKNBNQSHRDRXHV-JTQLQIEISA-N 0 0 287.403 4.352 1 30 CIEFRN CC(=CN=Nc1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000005070752 170063792 /nfs/dbraw/zinc/06/37/92/170063792.db2.gz MJFYHRZGUJYCJC-GTSFMQCKSA-N 0 0 276.343 4.064 3 30 CIEFRN C[C@H]1CCC[C@H](C)N1/N=C/c1cccc(Br)c1 ZINC000005752559 170136901 /nfs/dbraw/zinc/13/69/01/170136901.db2.gz XIHULUDAWNYTRF-ATARQRRYSA-N 0 0 295.224 4.046 3 30 CIEFRN C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(OC)cc1O ZINC000006484002 170204997 /nfs/dbraw/zinc/20/49/97/170204997.db2.gz JFMRBOFPBJLBBF-UHFFFAOYSA-N 0 0 296.366 4.004 1 30 CIEFRN FC(F)(F)c1ccc(/C=N/Oc2ccccc2)cc1 ZINC000013610912 170569330 /nfs/dbraw/zinc/56/93/30/170569330.db2.gz WDGUEDSMEDYGCH-VCHYOVAHSA-N 0 0 265.234 4.118 1 30 CIEFRN CC1=C[C@H](C)[C@H](c2c(F)cccc2Cl)CC1=O ZINC000013829245 170602012 /nfs/dbraw/zinc/60/20/12/170602012.db2.gz LBUSTISNVMYRQA-WCBMZHEXSA-N 0 0 252.716 4.118 3 30 CIEFRN O=C1c2ccccc2[C@H](c2ccccc2)/C1=C/c1ccncc1 ZINC000025994464 171469500 /nfs/dbraw/zinc/46/95/00/171469500.db2.gz ALLOQIRZHVQYIA-STIKNRRDSA-N 0 0 297.357 4.493 1 30 in-vivo CIEFRN N#Cc1ccc([C@H]2CC(=O)c3ccc4ccccc4c3O2)cc1 ZINC000029128038 171587416 /nfs/dbraw/zinc/58/74/16/171587416.db2.gz LIUTUDSSIWWZTA-LJQANCHMSA-N 0 0 299.329 4.418 1 30 CIEFRN C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C=C[C@@H]2C#N ZINC000029398110 171596732 /nfs/dbraw/zinc/59/67/32/171596732.db2.gz BZTIFKAUDHBDFT-HWDJUHOGSA-N 0 0 279.383 4.164 1 30 CIEFRN C[C@]12CC[C@@H]3[C@H](CC[C@@H](CCO)C3(C)C)[C@@H]1CC[C@@H]2C#N ZINC000040488599 174290104 /nfs/dbraw/zinc/29/01/04/174290104.db2.gz KCPRWVUBQCFBFG-OUWVOHMFSA-N 0 0 289.463 4.387 1 30 CIEFRN COc1cc(Sc2c(C)cccc2C)ccc1C#N ZINC000040834413 174417175 /nfs/dbraw/zinc/41/71/75/174417175.db2.gz AAYYOXKEPZBTIZ-UHFFFAOYSA-N 0 0 269.369 4.335 1 30 in-vivo CIEFRN CCCCCCC[C@H](C)OC(=O)c1ccc(O)c(O)c1 ZINC000043366143 175027214 /nfs/dbraw/zinc/02/72/14/175027214.db2.gz NZSHMHXURMFEPA-LBPRGKRZSA-N 0 0 280.364 4.004 1 30 CIEFRN C=CC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2[C@H]1O ZINC000045300377 175354923 /nfs/dbraw/zinc/35/49/23/175354923.db2.gz LCFHPVIBWDQGOS-RTWAWAEBSA-N 0 0 288.390 4.478 1 30 CIEFRN CNc1nc(C)c(C(=O)/C=C/c2cccc(Cl)c2)s1 ZINC000071295308 176112258 /nfs/dbraw/zinc/11/22/58/176112258.db2.gz LDFJUYJBMTUBQH-VOTSOKGWSA-N 0 0 292.791 4.043 1 30 CIEFRN CC(C)CO/N=C/c1ccccc1-c1ccccc1 ZINC000072183450 176335274 /nfs/dbraw/zinc/33/52/74/176335274.db2.gz VFGYRBABGLMXDM-LDADJPATSA-N 0 0 253.345 4.360 1 30 CIEFRN C=CCOc1cc(OCC=C(C)C)c2ccccc2n1 ZINC000049109929 519007762 /nfs/dbraw/zinc/00/77/62/519007762.db2.gz ZQZMRTPNHJIVOC-UHFFFAOYSA-N 0 0 269.344 4.145 1 30 CIEFRN CCCc1cc(C2CCCCCCC2)nc(C#N)n1 ZINC000049525751 521363049 /nfs/dbraw/zinc/36/30/49/521363049.db2.gz AWOXPJKLDJGFMS-UHFFFAOYSA-N 0 0 257.381 4.129 1 30 in-vivo CIEFRN C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)C(C)=C[C@@H]12 ZINC000085835510 560066755 /nfs/dbraw/zinc/06/67/55/560066755.db2.gz YTEYTHRWXHJPKG-JKQORVJESA-N 0 0 296.410 4.196 1 30 biogenic,in-vitro CIEFRN C=C(CCC(C)C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 ZINC000085549892 560071863 /nfs/dbraw/zinc/07/18/63/560071863.db2.gz DIPIYFWLTZOMRG-FKSLSLAPSA-N 0 0 294.479 4.307 1 30 biogenic,in-vitro CIEFRN CCCCC/C=C/C(=O)CCc1ccc(OC)c(OC)c1 ZINC000059586006 560083017 /nfs/dbraw/zinc/08/30/17/560083017.db2.gz NBXXCGNHVWDCHB-CMDGGOBGSA-N 0 0 290.403 4.342 1 30 biogenic,in-vitro CIEFRN C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(\C)COC(C)=O ZINC000033838280 571747189 /nfs/dbraw/zinc/74/71/89/571747189.db2.gz RCFGRZLLBGMERD-FBBRUODGSA-N 0 0 262.393 4.268 1 30 endogenous,in-man CIEFRN C=C[C@]1(C)CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@H]1C(=C)C ZINC000085664079 571787529 /nfs/dbraw/zinc/78/75/29/571787529.db2.gz YDQZSIGUGOIRSL-YLFCFFPRSA-N 0 0 264.409 4.369 1 30 endogenous,in-man CIEFRN CC[C@]12Cc3c4c[nH]nc4ccc3C1=C(C1CC1)C(=O)CC2 ZINC000034633793 581094642 /nfs/dbraw/zinc/09/46/42/581094642.db2.gz IJPBFHTWSZYEKH-IBGZPJMESA-N 0 0 292.382 4.042 1 30 CIEFRN Cc1ccc(NN=C(C#N)c2ccccc2C#N)cc1 ZINC000095589956 185014467 /nfs/dbraw/zinc/01/44/67/185014467.db2.gz ADEOPUGEQYQSIE-ZBBYCGENSA-N 0 0 260.300 4.215 1 30 CIEFRN Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C=O)cc2c1 ZINC000096903302 185128102 /nfs/dbraw/zinc/12/81/02/185128102.db2.gz NDJRCIHXXAGEKB-UHFFFAOYSA-N 0 0 288.306 4.020 1 30 CIEFRN COc1cc(/N=C/c2ccc(F)cc2)ccc1-c1cnco1 ZINC000096935288 185133025 /nfs/dbraw/zinc/13/30/25/185133025.db2.gz QDQZPSJOIMNHOR-AWQFTUOYSA-N 0 0 296.301 4.240 1 30 CIEFRN C[C@H](NC(=O)[C@@](C)(C#N)C(C)(C)C)c1ccc(Cl)cc1 ZINC000103166735 185813467 /nfs/dbraw/zinc/81/34/67/185813467.db2.gz NULVOZTWZBQSOJ-MEDUHNTESA-N 0 0 292.810 4.093 1 30 CIEFRN C=C(C)[C@@H]1CC[C@@H]2CC3(C[C@@H](C)[C@]2(C)C1)OCCO3 ZINC000103291601 185826561 /nfs/dbraw/zinc/82/65/61/185826561.db2.gz NKOOCIYVAGUJLE-FPCVCCKLSA-N 0 0 264.409 4.158 1 30 CIEFRN N#CCCCSc1ncccc1-c1nc2ccccc2[nH]1 ZINC000004103471 169931983 /nfs/dbraw/zinc/93/19/83/169931983.db2.gz KICNHWSRICKRJX-UHFFFAOYSA-N 0 0 294.383 4.021 3 30 CIEFRN C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccccc1Br ZINC000005506436 170105492 /nfs/dbraw/zinc/10/54/92/170105492.db2.gz FJMJUGIZRLOEBE-DYBVGFEPSA-N 0 0 295.224 4.046 3 30 CIEFRN CC(C)c1ccc(C(C)N=Nc2ccccn2)cc1 ZINC000005687998 170129645 /nfs/dbraw/zinc/12/96/45/170129645.db2.gz GDYPXRJCDWSIJK-QGOAFFKASA-N 0 0 253.349 4.041 3 30 CIEFRN CC12C/C(=C\c3ccccc3)C(=O)C3[C@H]1CCC[C@@H]32 ZINC000005812703 170142417 /nfs/dbraw/zinc/14/24/17/170142417.db2.gz GSUMGBGLBSMGNE-KAFVQGHLSA-N 0 0 252.357 4.095 1 30 CIEFRN C=C(CCOC)CC[C@H]1CCCCC(=C)[C@H]1OC(C)=O ZINC000005858246 170147745 /nfs/dbraw/zinc/14/77/45/170147745.db2.gz UIUDSRAYOXSVMK-IAGOWNOFSA-N 0 0 280.408 4.037 1 30 CIEFRN CC[C@H](c1ccccc1)C1C(=O)O[C@H]2CCCC[C@@H]2C1=O ZINC000006424539 170199962 /nfs/dbraw/zinc/19/99/62/170199962.db2.gz QFYAYRVSLCOWOC-ILXRZTDVSA-N 0 0 286.371 4.108 1 30 CIEFRN COC1=C(C=Nc2ccc(Cl)cc2Cl)OC(=O)C1 ZINC000008577823 170341397 /nfs/dbraw/zinc/34/13/97/170341397.db2.gz HKRWJSRJNMAHDO-GIDUJCDVSA-N 0 0 286.114 4.051 1 30 CIEFRN C=C1C[C@H]1CC(=O)OCc1cccc(Oc2ccccc2)c1 ZINC000026638551 171494630 /nfs/dbraw/zinc/49/46/30/171494630.db2.gz YKGLJAWPPWPQAQ-INIZCTEOSA-N 0 0 294.350 4.488 1 30 CIEFRN O=C1c2ccccc2-c2nnc3c(c21)CC=C1C=CC=C[C@@H]13 ZINC000027303401 171511927 /nfs/dbraw/zinc/51/19/27/171511927.db2.gz HWFDBSLUSFRCTC-YVEFUNNKSA-N 0 0 284.318 4.037 1 30 CIEFRN CCCNC(=S)Nc1cc(Cl)ccc1CC ZINC000028565140 171563869 /nfs/dbraw/zinc/56/38/69/171563869.db2.gz GYILXRYXUBEUEJ-UHFFFAOYSA-N 0 0 256.802 4.010 1 30 CIEFRN C=CC[C@@H](Nc1cc(C)cc(C)c1)c1ccncc1 ZINC000029057607 171584982 /nfs/dbraw/zinc/58/49/82/171584982.db2.gz JINLZEVLCDJXOA-QGZVFWFLSA-N 0 0 252.361 4.428 1 30 CIEFRN Clc1ccc2c(c1)nccc2NN=Cc1cccs1 ZINC000035328691 172128554 /nfs/dbraw/zinc/12/85/54/172128554.db2.gz FCVCFHUYRQGYGU-MFOYZWKCSA-N 0 0 287.775 4.396 1 30 CIEFRN Cc1cccc(C#CCSc2cccc(Cl)c2)n1 ZINC000038147833 174134549 /nfs/dbraw/zinc/13/45/49/174134549.db2.gz OYXPOTWAGMJBCX-UHFFFAOYSA-N 0 0 273.788 4.187 1 30 CIEFRN Fc1ccccc1C=NNc1ccnc2cc(Cl)ccc21 ZINC000038376667 174140655 /nfs/dbraw/zinc/14/06/55/174140655.db2.gz FKZNSUITXRTDDJ-JMIUGGIZSA-N 0 0 299.736 4.473 1 30 CIEFRN CC/C=C\C[C@@H]1O[C@H]1/C=C/[C@H]1CCCCCCCC(=O)O1 ZINC000038439660 174141865 /nfs/dbraw/zinc/14/18/65/174141865.db2.gz NQKZDMRQSOUOJH-HYAXQORXSA-N 0 0 292.419 4.322 1 30 CIEFRN COc1ccc(C(=O)/C=C/C2=CCc3ccccc3C2)cc1 ZINC000040423399 174258268 /nfs/dbraw/zinc/25/82/68/174258268.db2.gz FTCAEPCRKMMLHP-NTUHNPAUSA-N 0 0 290.362 4.159 1 30 CIEFRN C[C@]12CC[C@H]3[C@H](CC[C@@H](CCO)C3(C)C)[C@@H]1CC[C@@H]2C#N ZINC000040488600 174290102 /nfs/dbraw/zinc/29/01/02/174290102.db2.gz KCPRWVUBQCFBFG-ZETQLYEFSA-N 0 0 289.463 4.387 1 30 CIEFRN CCCCCCCOc1ccc(-n2cnnc2CC)cc1 ZINC000043574853 175069234 /nfs/dbraw/zinc/06/92/34/175069234.db2.gz GWCHPJOWFYPFKX-UHFFFAOYSA-N 0 0 287.407 4.179 1 30 CIEFRN Cc1cccc(C)c1CNc1ccnc2cc(C#N)ccc21 ZINC000045189438 175326415 /nfs/dbraw/zinc/32/64/15/175326415.db2.gz QDHADVJYPXUHOJ-UHFFFAOYSA-N 0 0 287.366 4.335 1 30 CIEFRN N#CC(F)(F)c1ccc(-c2ccc(F)cc2)c(F)c1 ZINC000071318054 176121995 /nfs/dbraw/zinc/12/19/95/176121995.db2.gz QOPCOLQWFOLKIZ-UHFFFAOYSA-N 0 0 265.209 4.247 1 30 CIEFRN C=CCc1cc(-c2ccc(NC(C)=O)cc2)ccc1OC ZINC000072115017 176318203 /nfs/dbraw/zinc/31/82/03/176318203.db2.gz LYBVUMVMMXWTJQ-UHFFFAOYSA-N 0 0 281.355 4.049 1 30 CIEFRN C=CCN(CC=C)Cc1coc(-c2ccccc2Cl)n1 ZINC000072185169 176335705 /nfs/dbraw/zinc/33/57/05/176335705.db2.gz NNMNKJXAPUHWDJ-UHFFFAOYSA-N 0 0 288.778 4.169 1 30 CIEFRN C=CCN(C)Cc1coc(-c2ccc(C(C)(C)C)cc2)n1 ZINC000072186410 176335725 /nfs/dbraw/zinc/33/57/25/176335725.db2.gz HWMKBLYUNMIXDV-UHFFFAOYSA-N 0 0 284.403 4.257 1 30 CIEFRN CCCCCCCc1c(C)[nH]c2ccc(F)cc2c1=O ZINC000049625645 520069968 /nfs/dbraw/zinc/06/99/68/520069968.db2.gz UDGNDLMGSPMGSG-UHFFFAOYSA-N 0 0 275.367 4.489 1 30 CIEFRN COc1cccc(-c2csc(N=NC3CCCC3)n2)c1 ZINC000058592149 525718501 /nfs/dbraw/zinc/71/85/01/525718501.db2.gz ZSTWLRCEHZMNHH-UHFFFAOYSA-N 0 0 287.388 4.161 1 30 CIEFRN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3C(=C)C[C@@]21C ZINC000306121247 527314228 /nfs/dbraw/zinc/31/42/28/527314228.db2.gz DKRPZVPROVDZCP-MFHSYZQISA-N 0 0 296.454 4.480 2 30 CIEFRN C=C(C1CCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 ZINC000085549883 560071872 /nfs/dbraw/zinc/07/18/72/560071872.db2.gz GJBQIQLQTHGAKP-FKSLSLAPSA-N 0 0 292.463 4.061 1 30 biogenic,in-vitro CIEFRN CCCCCC(=O)/C=C/CCc1ccc(O)c(OC)c1 ZINC000038264896 560086367 /nfs/dbraw/zinc/08/63/67/560086367.db2.gz CERFNDVNLCZPSE-JXMROGBWSA-N 0 0 276.376 4.039 1 30 biogenic,in-vitro CIEFRN C=CCCC1(CCC=C)C(=O)Nc2ccccc2[C@H]1OC ZINC000033830840 560088759 /nfs/dbraw/zinc/08/87/59/560088759.db2.gz YZVDZYQLCWDXCS-MRXNPFEDSA-N 0 0 285.387 4.245 1 30 biogenic,in-vitro CIEFRN C=C1C=C(C)CC(C)(C)[C@H]1Cc1ccc2nonc2c1 ZINC000013755723 581093048 /nfs/dbraw/zinc/09/30/48/581093048.db2.gz TXUCEYPUSCJMMT-AWEZNQCLSA-N 0 0 268.360 4.314 1 30 CIEFRN O=C(CCCCCCS)Nc1nc2ccccc2s1 ZINC000013609385 581101888 /nfs/dbraw/zinc/10/18/88/581101888.db2.gz QMWKKGIVGMUWJC-UHFFFAOYSA-N 0 0 294.445 4.115 1 30 in-vivo CIEFRN Cc1cc(/N=C/c2ccc(O)cc2)c(C(C)C)cc1O ZINC000095598389 185015168 /nfs/dbraw/zinc/01/51/68/185015168.db2.gz DYXKXNALXZRFML-VCHYOVAHSA-N 0 0 269.344 4.280 1 30 CIEFRN COc1cc(/N=C/c2cccs2)ccc1-c1cnco1 ZINC000096935308 185133362 /nfs/dbraw/zinc/13/33/62/185133362.db2.gz MDQKDRPFMYTMFH-CAOOACKPSA-N 0 0 284.340 4.162 1 30 CIEFRN C=C1C(=O)Oc2ccc3ccc(O)cc3c2[C@@H]1CCCC ZINC000084687594 178914957 /nfs/dbraw/zinc/91/49/57/178914957.db2.gz DTXGHJIHPOYDRG-CQSZACIVSA-N 0 0 282.339 4.294 1 30 CIEFRN C=CCn1cc(-c2ocnc2Cl)c2ccccc21 ZINC000103213652 185816985 /nfs/dbraw/zinc/81/69/85/185816985.db2.gz IHOYYVAJBALESJ-UHFFFAOYSA-N 0 0 258.708 4.136 1 30 CIEFRN CC(C)=CCCc1ccc2c(c1)C(=O)C(Cl)=CC2=O ZINC000090756095 180036286 /nfs/dbraw/zinc/03/62/86/180036286.db2.gz SYWNSADOMRVCLA-UHFFFAOYSA-N 0 0 274.747 4.087 1 30 CIEFRN C[C@H]1CCCC1N=Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000169343927 188659868 /nfs/dbraw/zinc/65/98/68/188659868.db2.gz IXMBXZZMYSROPM-FXONDUCNSA-N 0 0 296.399 4.270 1 30 CIEFRN COc1ccc(/C=N\c2nsc3ccc(C)cc23)cc1 ZINC000003585675 169899620 /nfs/dbraw/zinc/89/96/20/169899620.db2.gz FLTDJJZNXSXWDD-YVLHZVERSA-N 0 0 282.368 4.364 1 30 CIEFRN Cc1[nH]c2ccccc2c1CN=Nc1ccc(F)cc1F ZINC000004924262 170041482 /nfs/dbraw/zinc/04/14/82/170041482.db2.gz DLGDBRNRJKRPIO-DJKKODMXSA-N 0 0 285.297 4.201 1 30 CIEFRN Oc1ccccc1C=NNc1ccnc2cc(Cl)ccc21 ZINC000005930539 170157179 /nfs/dbraw/zinc/15/71/79/170157179.db2.gz ZCVIBKBIDXHWJL-VXLYETTFSA-N 0 0 297.745 4.040 1 30 CIEFRN C=CC[P@@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C(C)C ZINC000006441911 170202117 /nfs/dbraw/zinc/20/21/17/170202117.db2.gz GJFLEVRQAHBHOM-FRIZHTMISA-N 0 0 279.320 4.236 1 30 CIEFRN Cc1ccc2ccc(-c3cc(F)cc(C#N)c3)cc2n1 ZINC000028823065 171576430 /nfs/dbraw/zinc/57/64/30/171576430.db2.gz SDOLISUYGVMVBK-UHFFFAOYSA-N 0 0 262.287 4.221 1 30 in-vivo CIEFRN N#Cc1c2ccccc2cn1C12CC3CC(CC(C3)C1)C2 ZINC000040406266 174254133 /nfs/dbraw/zinc/25/41/33/174254133.db2.gz FHRZFYOGIWNQHQ-UHFFFAOYSA-N 0 0 276.383 4.438 1 30 CIEFRN CCCCCCCCNc1nc(C)nc2[nH]ccc21 ZINC000043439772 175045787 /nfs/dbraw/zinc/04/57/87/175045787.db2.gz SMJDGGZLESANES-UHFFFAOYSA-N 0 0 260.385 4.039 1 30 CIEFRN Cc1cc(NN=Cc2ccc(Cl)cc2)c2ccccc2n1 ZINC000045192016 175326640 /nfs/dbraw/zinc/32/66/40/175326640.db2.gz GLYVVFUNLMAVJG-YBFXNURJSA-N 0 0 295.773 4.065 1 30 CIEFRN CNc1nc(C)c(C(=O)/C=C/c2ccccc2Cl)s1 ZINC000071280658 176108844 /nfs/dbraw/zinc/10/88/44/176108844.db2.gz NVMUGQYJXZQMSY-BQYQJAHWSA-N 0 0 292.791 4.043 1 30 CIEFRN O/N=C(\NC1CCCC1)c1ccccc1-c1ccccc1 ZINC000072101736 176315679 /nfs/dbraw/zinc/31/56/79/176315679.db2.gz BCVBAZKOQPOXCJ-UHFFFAOYSA-N 0 0 280.371 4.022 1 30 CIEFRN CCCCCCCC[C@@H]1OC(=O)c2c1cccc2O ZINC000072141421 176323726 /nfs/dbraw/zinc/32/37/26/176323726.db2.gz SUNBNRKGEMWQKP-AWEZNQCLSA-N 0 0 262.349 4.354 1 30 CIEFRN C=CCOc1cc(OCCC(C)C)c2ccccc2n1 ZINC000049068421 519007789 /nfs/dbraw/zinc/00/77/89/519007789.db2.gz CIWRELTTXIUWLJ-UHFFFAOYSA-N 0 0 271.360 4.225 1 30 CIEFRN CC(C)=C1C[C@H]2C[C@@H]3[C@@H](CC[C@H](C)O)[C@]3(C)C[C@@H]2CC1=O ZINC000095910550 560058679 /nfs/dbraw/zinc/05/86/79/560058679.db2.gz FEIIJUYBHAKWPN-JBFYSSMLSA-N 0 0 290.447 4.125 1 30 biogenic,in-vitro CIEFRN C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@@H](C)C3=O)C(=O)C(C)=C[C@@H]12 ZINC000085835508 560066721 /nfs/dbraw/zinc/06/67/21/560066721.db2.gz YTEYTHRWXHJPKG-AESZEHBQSA-N 0 0 296.410 4.196 1 30 biogenic,in-vitro CIEFRN Cc1cccc2c1ccc1c2C(=O)C=C(C(C)C)C1=O ZINC000014719995 560224870 /nfs/dbraw/zinc/22/48/70/560224870.db2.gz XFSVVSSHBNDWTE-UHFFFAOYSA-N 0 0 264.324 4.110 1 30 biogenic,in-vitro CIEFRN C=C[C@]1(C)CC[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H]1C(=C)C ZINC000015149987 571732991 /nfs/dbraw/zinc/73/29/91/571732991.db2.gz YDQZSIGUGOIRSL-YYIAUSFCSA-N 0 0 264.409 4.369 1 30 endogenous,in-man CIEFRN C=C[C@@]1(C)CC[C@@H](C(C)C)[C@@H](OC(C)=O)[C@H]1C(=C)C ZINC000085664083 571787487 /nfs/dbraw/zinc/78/74/87/571787487.db2.gz YDQZSIGUGOIRSL-HZMVEIRTSA-N 0 0 264.409 4.369 1 30 endogenous,in-man CIEFRN CCC1(CC)OC(=NC2CCCCCCC2)NC1=O ZINC000028824024 581091764 /nfs/dbraw/zinc/09/17/64/581091764.db2.gz RCJPILQMNSKTFG-UHFFFAOYSA-N 0 0 266.385 4.001 1 30 in-vivo CIEFRN C[C@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1 ZINC000013439587 581097844 /nfs/dbraw/zinc/09/78/44/581097844.db2.gz INMUMXWXTDTJDF-NSHDSACASA-N 0 0 296.345 4.388 1 30 CIEFRN O/N=C/c1ccc(-c2ccc(O)c(F)c2)c2ccccc12 ZINC000028819880 581102204 /nfs/dbraw/zinc/10/22/04/581102204.db2.gz IQSIOBJHBCJWRX-VXLYETTFSA-N 0 0 281.286 4.160 1 30 CIEFRN C=C1c2[nH]c3ccccc3c2CC[N+]2([O-])CC[C@H]1/C(=C\C)C2 ZINC000138463791 717151765 /nfs/dbraw/zinc/15/17/65/717151765.db2.gz OEGNFINLTMAJKI-IIXZHOPXSA-N 0 0 294.398 4.018 1 30 CIEFRN CC(C)c1ccc(C(=O)/C=C/C(=O)Nc2ccccc2)cc1 ZINC000095590781 185013827 /nfs/dbraw/zinc/01/38/27/185013827.db2.gz DANIZLFFXXINRO-OUKQBFOZSA-N 0 0 293.366 4.188 1 30 CIEFRN CCCC(C)N=Nc1nc(-c2ccc(C)cc2)cs1 ZINC000096923766 185131294 /nfs/dbraw/zinc/13/12/94/185131294.db2.gz KXUZZACMHMOYLV-SFQUDFHCSA-N 0 0 273.405 4.128 1 30 CIEFRN CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000101731789 185756580 /nfs/dbraw/zinc/75/65/80/185756580.db2.gz POHZASYJOIXDND-LICLKQGHSA-N 0 0 289.400 4.312 1 30 CIEFRN CC1=C/C(=N/O)[C@@H]([C@H]2C=C(C)CC(C)(C)[C@@H]2O)C(C)(C)C1 ZINC000103109012 185807399 /nfs/dbraw/zinc/80/73/99/185807399.db2.gz JFSZVSHUGZIAMG-PUBKMSNPSA-N 0 0 291.435 4.162 1 30 CIEFRN C=C[C@](C)(O)CC/C=C(\C)C[C@@H](/C=C/C(C)C)OC(C)=O ZINC000095486365 290875044 /nfs/dbraw/zinc/87/50/44/290875044.db2.gz HWGBMUWLOSWPLI-QPINLELISA-N 0 0 294.435 4.184 1 30 biogenic,in-vitro CIEFRN N#C[C@H]1C[C@@H]2CC[C@H]1N(c1ccnc3cc(Cl)ccc31)C2 ZINC000028873412 134753587 /nfs/dbraw/zinc/75/35/87/134753587.db2.gz HRRGWDXEGRIJGB-HWWQOWPSSA-N 0 0 297.789 4.017 1 30 CIEFRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(Cl)s1 ZINC000005070773 170063927 /nfs/dbraw/zinc/06/39/27/170063927.db2.gz JUUHKPUJWNEZHI-CAOOACKPSA-N 0 0 290.779 4.114 3 30 CIEFRN C=CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000005852928 170146996 /nfs/dbraw/zinc/14/69/96/170146996.db2.gz PBUPIBCQGPYKIZ-NSHDSACASA-N 0 0 291.656 4.236 1 30 CIEFRN Cc1ccc(CN=Nc2ncc(Cl)cc2Cl)s1 ZINC000005868209 170148806 /nfs/dbraw/zinc/14/88/06/170148806.db2.gz VIYPCMSAFNCFIA-GIDUJCDVSA-N 0 0 286.187 4.204 3 30 CIEFRN O=C(/C=C/c1c[nH]c2ccccc12)c1ccc(F)cc1 ZINC000005948741 170160837 /nfs/dbraw/zinc/16/08/37/170160837.db2.gz WWPQCBWWSLFQME-JXMROGBWSA-N 0 0 265.287 4.203 1 30 CIEFRN COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@](C)(C#N)[C@H]1CC#N ZINC000006442159 170201948 /nfs/dbraw/zinc/20/19/48/170201948.db2.gz VWZHZQGGYJISMT-ZSYWTGECSA-N 0 0 294.398 4.195 1 30 CIEFRN FC(F)(F)c1ccccc1/C=N/Oc1ccccc1 ZINC000013610907 170569507 /nfs/dbraw/zinc/56/95/07/170569507.db2.gz FTFOHAXUXZZFJW-VCHYOVAHSA-N 0 0 265.234 4.118 1 30 CIEFRN N#Cc1ccc(-c2sc3ccccc3c2C=O)cc1 ZINC000028816734 171575939 /nfs/dbraw/zinc/57/59/39/171575939.db2.gz FURVINZRJNFMOQ-UHFFFAOYSA-N 0 0 263.321 4.252 1 30 CIEFRN C=C(CCCCC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000029462065 171599074 /nfs/dbraw/zinc/59/90/74/171599074.db2.gz UZYNVQHJXAASDX-UHFFFAOYSA-N 0 0 296.754 4.323 1 30 CIEFRN C[C@]12CC[C@H]3[C@H](CC[C@@H](CCO)C3(C)C)[C@@H]1CC[C@H]2C#N ZINC000040488562 174290319 /nfs/dbraw/zinc/29/03/19/174290319.db2.gz KCPRWVUBQCFBFG-QQPKDZIPSA-N 0 0 289.463 4.387 1 30 CIEFRN CCCCCCC[C@H]1C/C(=C\Br)OC1=O ZINC000043352336 175020500 /nfs/dbraw/zinc/02/05/00/175020500.db2.gz MVPHRGVPCPRSTG-SPQRFVMMSA-N 0 0 275.186 4.146 1 30 CIEFRN CCCCCCC[C@@H](C)OC(=O)c1ccc(O)c(O)c1 ZINC000043366141 175027202 /nfs/dbraw/zinc/02/72/02/175027202.db2.gz NZSHMHXURMFEPA-GFCCVEGCSA-N 0 0 280.364 4.004 1 30 CIEFRN CCCCCCCCCOC(=O)c1ccc(O)c(O)c1 ZINC000043366218 175027319 /nfs/dbraw/zinc/02/73/19/175027319.db2.gz UJWFFKWWIZEFRR-UHFFFAOYSA-N 0 0 280.364 4.005 1 30 CIEFRN CCCCCCC[C@@]1(C)CC(=O)c2ccc(O)cc2O1 ZINC000043394129 175035042 /nfs/dbraw/zinc/03/50/42/175035042.db2.gz NGNJBJKCBBENBL-KRWDZBQOSA-N 0 0 276.376 4.477 1 30 CIEFRN CCCCCCC[C@]1(C)C[C@@H](O)c2ccc(O)cc2O1 ZINC000043393939 175035143 /nfs/dbraw/zinc/03/51/43/175035143.db2.gz FSMYPNRQLOJXMQ-NVXWUHKLSA-N 0 0 278.392 4.327 1 30 CIEFRN CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O ZINC000044351483 175166614 /nfs/dbraw/zinc/16/66/14/175166614.db2.gz GJDPGFHVEKFXEZ-SQIWNDBBSA-N 0 0 295.467 4.127 1 30 biogenic,in-vitro CIEFRN COc1ccc(C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1 ZINC000066078347 523541427 /nfs/dbraw/zinc/54/14/27/523541427.db2.gz XYRGMQOKRPSOLC-YCRREMRBSA-N 0 0 277.323 4.073 1 30 CIEFRN CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1 ZINC000100885215 560052691 /nfs/dbraw/zinc/05/26/91/560052691.db2.gz FZWNRFAUDBWSKY-YUKZMVOFSA-N 0 0 290.359 4.005 1 30 biogenic,in-vitro CIEFRN CCCCCC/C=C/C=C/C#CC#CC/C=C\CO ZINC000049780475 560083844 /nfs/dbraw/zinc/08/38/44/560083844.db2.gz NSVMMMROPMMCOH-LLBVTOMBSA-N 0 0 256.389 4.015 1 30 biogenic,in-vitro CIEFRN C=C(C)CNC(=O)/C=C/C=C/CC/C=C/C=C/C=C/C ZINC000014722316 560224986 /nfs/dbraw/zinc/22/49/86/560224986.db2.gz WNHIJVVUHZCVLZ-FMBIJHKPSA-N 0 0 271.404 4.260 1 30 biogenic,in-vitro CIEFRN C[C@H]1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1 ZINC000003963986 581097840 /nfs/dbraw/zinc/09/78/40/581097840.db2.gz MSZPJTWPCMFJTM-JTQLQIEISA-N 0 0 284.384 4.310 1 30 CIEFRN COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(C)cc1 ZINC000095578244 185011425 /nfs/dbraw/zinc/01/14/25/185011425.db2.gz TZAJUSDVLLEDDZ-WOJGMQOQSA-N 0 0 278.351 4.060 1 30 CIEFRN O=Cc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1 ZINC000084690044 178915692 /nfs/dbraw/zinc/91/56/92/178915692.db2.gz IDNPFCISRPIDDW-MDZDMXLPSA-N 0 0 270.715 4.049 1 30 CIEFRN CCCCCCC[C@H](O)C/C=C/CCC(=O)NCC(C)C ZINC000098083220 185684691 /nfs/dbraw/zinc/68/46/91/185684691.db2.gz MPEZMULOCIYDSM-VMSUTVGLSA-N 0 0 297.483 4.207 1 30 CIEFRN O=C1C[C@H](c2ccccc2)CC2=Nc3ccccc3N=CC12 ZINC000101656549 185752736 /nfs/dbraw/zinc/75/27/36/185752736.db2.gz IUPDRNHDBVYTRL-CQSZACIVSA-N 0 0 288.350 4.215 1 30 CIEFRN CCCCCCCOc1ccc2c(c1)CCCc1nncn1-2 ZINC000103218997 185816679 /nfs/dbraw/zinc/81/66/79/185816679.db2.gz SWCFEVIOZWCBMV-UHFFFAOYSA-N 0 0 299.418 4.105 1 30 CIEFRN CCC(CC)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000103173891 185813159 /nfs/dbraw/zinc/81/31/59/185813159.db2.gz FJEJMPFRHFTBPA-XHDPSFHLSA-N 0 0 292.810 4.093 1 30 CIEFRN C=C[C@@H](/C=C\c1ccc(O)cc1)c1ccc(OC)c(O)c1 ZINC000014439534 170634507 /nfs/dbraw/zinc/63/45/07/170634507.db2.gz QGQNWQZNFRNVLW-ZBKLQPJUSA-N 0 0 282.339 4.089 1 30 biogenic,in-vitro CIEFRN C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1Sc1ccccc1 ZINC000028385237 171557801 /nfs/dbraw/zinc/55/78/01/171557801.db2.gz HMMHUOOBBQHGHE-WMZOPIPTSA-N 0 0 295.407 4.445 1 30 CIEFRN COc1cccc(-c2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000028825052 171577239 /nfs/dbraw/zinc/57/72/39/171577239.db2.gz WZNDOEVWUZFICK-UHFFFAOYSA-N 0 0 277.245 4.253 1 30 CIEFRN CCC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)O ZINC000029312459 171592985 /nfs/dbraw/zinc/59/29/85/171592985.db2.gz FUCRZADKOYRKEV-SIPCROHCSA-N 0 0 266.425 4.435 1 30 CIEFRN CCCC1=C2CC[C@@]3(CC)[C@H](CC[C@@H]3O)[C@@H]2CCC1=O ZINC000029479791 171600186 /nfs/dbraw/zinc/60/01/86/171600186.db2.gz IIOVXDISPBSXAF-WCZJQEMASA-N 0 0 276.420 4.023 1 30 CIEFRN COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1 ZINC000034573138 171844703 /nfs/dbraw/zinc/84/47/03/171844703.db2.gz RGLNMUUEGUJAQS-QGZVFWFLSA-N 0 0 278.351 4.225 3 30 CIEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)N(C)OC ZINC000034573810 171844825 /nfs/dbraw/zinc/84/48/25/171844825.db2.gz VIDDFVARQSTPGA-RLFYNMQTSA-N 0 0 293.451 4.195 1 30 CIEFRN O/N=C1\CCC(C2CCCC2)=C1c1ccc(F)cc1 ZINC000038276868 174137934 /nfs/dbraw/zinc/13/79/34/174137934.db2.gz MLHCBJRVSZEWPH-OBGWFSINSA-N 0 0 259.324 4.394 1 30 CIEFRN COc1ccc(-c2sc3ccccc3c2C#N)cc1 ZINC000038340413 174140142 /nfs/dbraw/zinc/14/01/42/174140142.db2.gz HPHLIFFIIPKICM-UHFFFAOYSA-N 0 0 265.337 4.449 1 30 CIEFRN Cc1cccc(C)c1/N=C/c1coc2ccccc2c1=O ZINC000040950705 174438285 /nfs/dbraw/zinc/43/82/85/174438285.db2.gz PFJTVESAALKDAH-VXLYETTFSA-N 0 0 277.323 4.160 1 30 CIEFRN Cc1c2oc(CC#N)cc2c2c(c1C)OC(C)(C)CC2 ZINC000042920916 174916688 /nfs/dbraw/zinc/91/66/88/174916688.db2.gz UQJROBIUIUNTIO-UHFFFAOYSA-N 0 0 269.344 4.219 1 30 CIEFRN C=CCCC[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000042966964 174931140 /nfs/dbraw/zinc/93/11/40/174931140.db2.gz DMXZTOVVKCCWQX-INIZCTEOSA-N 0 0 254.377 4.053 1 30 CIEFRN CCCCCCCC#CC#C[C@@H]1CC(=O)C=C(C)C1 ZINC000044351398 175166201 /nfs/dbraw/zinc/16/62/01/175166201.db2.gz IQGBPJFXIUKNHN-KRWDZBQOSA-N 0 0 256.389 4.279 1 30 CIEFRN C#Cc1cc(-c2csc(Nc3cccc(C)c3)n2)ccn1 ZINC000045317469 175358172 /nfs/dbraw/zinc/35/81/72/175358172.db2.gz OBNXPFKTWLHXKQ-UHFFFAOYSA-N 0 0 291.379 4.238 1 30 CIEFRN Fc1ccc2c(N=NC=CCc3ccccc3)ccnc2c1 ZINC000045322944 175359850 /nfs/dbraw/zinc/35/98/50/175359850.db2.gz SITDSYOKPSSESC-OEQLXGPXSA-N 0 0 291.329 4.485 1 30 CIEFRN N#Cc1c2ccccc2sc1-c1ccccc1C#N ZINC000045353321 175361467 /nfs/dbraw/zinc/36/14/67/175361467.db2.gz NTSOIWXYBIWQCJ-UHFFFAOYSA-N 0 0 260.321 4.312 1 30 CIEFRN CCCCCCCCn1cc(C(=O)Cc2ccccc2)nn1 ZINC000072125045 176320582 /nfs/dbraw/zinc/32/05/82/176320582.db2.gz NEIKOWPQBLXIFZ-UHFFFAOYSA-N 0 0 299.418 4.064 1 30 CIEFRN COc1ccc(/C(=N/O)Nc2cccc(C(C)C)c2)cc1 ZINC000072186246 176335633 /nfs/dbraw/zinc/33/56/33/176335633.db2.gz SGAKJIAXZYNCGE-UHFFFAOYSA-N 0 0 284.359 4.067 1 30 CIEFRN CC(C)C(Cl)=NOC(=O)Nc1cccc(Cl)c1 ZINC000073295677 176465662 /nfs/dbraw/zinc/46/56/62/176465662.db2.gz BJNQHWUEXHGPJR-XNTDXEJSSA-N 0 0 275.135 4.097 1 30 CIEFRN CCCCCCCN1Cc2cc(C)ccc2NC1=O ZINC000058487848 520052193 /nfs/dbraw/zinc/05/21/93/520052193.db2.gz XGMGLDKMSRCKMD-UHFFFAOYSA-N 0 0 260.381 4.313 1 30 CIEFRN CCCc1cc(-c2cccc(C3CCC3)c2)nc(C#N)n1 ZINC000058511756 521340779 /nfs/dbraw/zinc/34/07/79/521340779.db2.gz OKUSXRJDJJJKGN-UHFFFAOYSA-N 0 0 277.371 4.235 1 30 CIEFRN C=C1CC[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C)C[C@H]1[C@@]23COC ZINC000085547283 560072360 /nfs/dbraw/zinc/07/23/60/560072360.db2.gz KCCXIORFHQNWQV-RCFCFVIZSA-N 0 0 290.447 4.343 1 30 biogenic,in-vitro CIEFRN C=CCc1cccc(Oc2cc(CC=C)cc(O)c2O)c1 ZINC000043059310 560085671 /nfs/dbraw/zinc/08/56/71/560085671.db2.gz RVIUPPNYFNZVFG-UHFFFAOYSA-N 0 0 282.339 4.347 1 30 biogenic,in-vitro CIEFRN C=CCN1[C@@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1 ZINC000095576142 185011193 /nfs/dbraw/zinc/01/11/93/185011193.db2.gz ZKQFGVRAOKOGKT-BGYRXZFFSA-N 0 0 291.394 4.320 1 30 CIEFRN FC(F)(F)c1ccc(C#Cc2ccc3ccccc3n2)nc1 ZINC000095589037 185012496 /nfs/dbraw/zinc/01/24/96/185012496.db2.gz CFJNYELXKMBQBH-UHFFFAOYSA-N 0 0 298.267 4.048 1 30 CIEFRN Fc1ccc(NC2=NCc3c4ccccc4[nH]c3S2)cc1 ZINC000096938433 185133236 /nfs/dbraw/zinc/13/32/36/185133236.db2.gz FAEYRGMYMUWMMD-UHFFFAOYSA-N 0 0 297.358 4.190 1 30 CIEFRN CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc1ccccc1C ZINC000103286177 185826001 /nfs/dbraw/zinc/82/60/01/185826001.db2.gz HQZNAWYWOFOMRW-KURKYZTESA-N 0 0 274.404 4.392 1 30 CIEFRN C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)([C@H]2OC)C1(C)C ZINC000085546502 290874708 /nfs/dbraw/zinc/87/47/08/290874708.db2.gz QZWVFIUGCBFZQD-KPFFTGBYSA-N 0 0 298.426 4.196 1 30 biogenic,in-vitro CIEFRN C=C(C)C[C@H](Sc1nc2ccccc2s1)[C@H](C)O ZINC000001864985 169761230 /nfs/dbraw/zinc/76/12/30/169761230.db2.gz HCKVPGFMPWVUNG-GWCFXTLKSA-N 0 0 279.430 4.104 1 30 CIEFRN Fc1ccc(NN=Cc2cccc(Cl)c2)c(F)c1 ZINC000004919228 170041265 /nfs/dbraw/zinc/04/12/65/170041265.db2.gz WGNVXQFCFOFEGW-CAOOACKPSA-N 0 0 266.678 4.064 1 30 CIEFRN C#CCS[C@H](C=C=C)P(=O)(OC(C)C)OC(C)C ZINC000005963081 170163852 /nfs/dbraw/zinc/16/38/52/170163852.db2.gz ZMVDRCNSCYICSD-CYBMUJFWSA-N 0 0 288.349 4.063 1 30 CIEFRN N#CC(=NNc1ccccc1)c1nc2ccccc2o1 ZINC000006041730 170170963 /nfs/dbraw/zinc/17/09/63/170170963.db2.gz OVYAMTZJDXWTJI-HVCBDAARSA-N 0 0 262.272 4.176 1 30 CIEFRN C=CC[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C(C)C ZINC000006441914 170202052 /nfs/dbraw/zinc/20/20/52/170202052.db2.gz GJFLEVRQAHBHOM-WTANOLMUSA-N 0 0 279.320 4.236 1 30 CIEFRN CC1(C)CC(=O)C(=CNCCC2=CCCCC2)C(=O)C1 ZINC000006530976 170210926 /nfs/dbraw/zinc/21/09/26/170210926.db2.gz CHHOQAGNEUTNPW-LDADJPATSA-N 0 0 275.392 4.149 1 30 CIEFRN C[C@@H]1CCC[C@H](C)N1/N=C/c1cccc(Br)c1 ZINC000012624566 170501293 /nfs/dbraw/zinc/50/12/93/170501293.db2.gz XIHULUDAWNYTRF-MTCUZCOSSA-N 0 0 295.224 4.046 3 30 CIEFRN C(#CC1=C[C@@H](Sc2ccncc2)CCC1)c1ccccn1 ZINC000028526778 171562525 /nfs/dbraw/zinc/56/25/25/171562525.db2.gz GUFUFYFRTYYYNL-SFHVURJKSA-N 0 0 292.407 4.099 1 30 CIEFRN CC1=C2c3ccc(O)cc3C[C@@]2(CC(C)C)CCC1=O ZINC000034018161 171829401 /nfs/dbraw/zinc/82/94/01/171829401.db2.gz HGRQEWVLSIZBSV-SFHVURJKSA-N 0 0 270.372 4.117 1 30 CIEFRN CCCC[C@@]12Cc3c4c[nH]nc4ccc3C1=CC(=O)CC2 ZINC000034040146 171829706 /nfs/dbraw/zinc/82/97/06/171829706.db2.gz XEVVSPUXPVYCOM-GOSISDBHSA-N 0 0 280.371 4.042 1 30 CIEFRN CN(C)c1ccc(/N=C/c2ccnc3ccccc23)cc1 ZINC000036382789 172628074 /nfs/dbraw/zinc/62/80/74/172628074.db2.gz SEVZKLHYHFVPPR-DEDYPNTBSA-N 0 0 275.355 4.051 1 30 CIEFRN CCCC[C@H](c1cccnc1)C1=C(C)C(=O)C(C)=C(C)C1=O ZINC000038153638 174134626 /nfs/dbraw/zinc/13/46/26/174134626.db2.gz FXYFIMZZNRLYOL-MRXNPFEDSA-N 0 0 297.398 4.160 1 30 CIEFRN CC1(C)C/C(=N\O)c2ccc(-c3cccc(C#N)c3)cc21 ZINC000045253265 175336713 /nfs/dbraw/zinc/33/67/13/175336713.db2.gz JIKHATGBFZSJGW-LVZFUZTISA-N 0 0 276.339 4.085 1 30 CIEFRN C=CC[C@]1(C2=CCc3ccccc32)Cc2ccccc2[C@H]1O ZINC000045300375 175354911 /nfs/dbraw/zinc/35/49/11/175354911.db2.gz LCFHPVIBWDQGOS-NHCUHLMSSA-N 0 0 288.390 4.478 1 30 CIEFRN C=CC[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1 ZINC000045349989 175361497 /nfs/dbraw/zinc/36/14/97/175361497.db2.gz HSOAIKDJQLYYGH-LBPRGKRZSA-N 0 0 292.791 4.095 1 30 CIEFRN CCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 ZINC000045350658 175361537 /nfs/dbraw/zinc/36/15/37/175361537.db2.gz AIEVCSUZILYYSA-QGOAFFKASA-N 0 0 298.342 4.058 1 30 in-vivo CIEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccs2)cc1 ZINC000071318786 176122479 /nfs/dbraw/zinc/12/24/79/176122479.db2.gz ZVGURLQSBFJQCS-OFJXCKHESA-N 0 0 283.396 4.110 1 30 CIEFRN CCC(CC)N/C(=N\O)c1ccccc1-c1ccccc1 ZINC000072181942 176335160 /nfs/dbraw/zinc/33/51/60/176335160.db2.gz HWCMFJQJHWDJLC-UHFFFAOYSA-N 0 0 282.387 4.268 1 30 CIEFRN O/N=C(\NC1CCCCC1)c1ccc(-c2ccccc2)cc1 ZINC000072182345 176335279 /nfs/dbraw/zinc/33/52/79/176335279.db2.gz ZQUUAXZQVSYRPY-UHFFFAOYSA-N 0 0 294.398 4.412 1 30 CIEFRN CCCCCCCCCC(=O)[C@H](O)c1ccc(O)cc1 ZINC000073168388 176458641 /nfs/dbraw/zinc/45/86/41/176458641.db2.gz IDUSGHVVFWHBCR-QGZVFWFLSA-N 0 0 278.392 4.135 1 30 CIEFRN CCCCC#Cc1c(C)[nH]c2ccc(Cl)cc2c1=O ZINC000064549208 519904222 /nfs/dbraw/zinc/90/42/22/519904222.db2.gz VGKXIBVJXOCSTL-UHFFFAOYSA-N 0 0 273.763 4.032 1 30 CIEFRN Cc1ccc([C@@H]2O[C@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000049113722 525862704 /nfs/dbraw/zinc/86/27/04/525862704.db2.gz ADGQVAHBLJXFLH-PMACEKPBSA-N 0 0 292.378 4.197 1 30 CIEFRN C=CCc1ccc(Oc2cc(CC=C)cc(O)c2O)cc1 ZINC000001585585 560182687 /nfs/dbraw/zinc/18/26/87/560182687.db2.gz OPGPFZQBCIAFLI-UHFFFAOYSA-N 0 0 282.339 4.347 1 30 biogenic,in-vitro CIEFRN CCCCCCCCCCCC[C@H](O)[C@H]1CCC(=O)O1 ZINC000070451131 571780544 /nfs/dbraw/zinc/78/05/44/571780544.db2.gz VFLQJBVJJLGBKM-JKSUJKDBSA-N 0 0 284.440 4.364 1 30 endogenous,in-man CIEFRN CC1(C)OC(=O)Nc2ccc(-c3csc(C#N)c3)cc21 ZINC000012349477 581091688 /nfs/dbraw/zinc/09/16/88/581091688.db2.gz OTDVEVBRJYVJHY-UHFFFAOYSA-N 0 0 284.340 4.084 1 30 CIEFRN N#Cc1cc(F)cc(-c2ccc(-c3ccccn3)o2)c1 ZINC000095553267 185008453 /nfs/dbraw/zinc/00/84/53/185008453.db2.gz ISBNKTIGDJTIOG-UHFFFAOYSA-N 0 0 264.259 4.019 1 30 CIEFRN FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)c1 ZINC000095591753 185013614 /nfs/dbraw/zinc/01/36/14/185013614.db2.gz YXRDJFLNMBVTEF-UHFFFAOYSA-N 0 0 298.267 4.048 1 30 CIEFRN Cc1cc(/N=C/c2ccccc2O)c(C(C)C)cc1O ZINC000095594203 185014453 /nfs/dbraw/zinc/01/44/53/185014453.db2.gz RJIDQNXPBXDZLE-VCHYOVAHSA-N 0 0 269.344 4.280 1 30 CIEFRN Cc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c(C(C)C)cc1O ZINC000095597752 185015750 /nfs/dbraw/zinc/01/57/50/185015750.db2.gz ARRABXWLNSYPOQ-VCHYOVAHSA-N 0 0 298.342 4.483 1 30 CIEFRN C[C@H](c1ccc(-c2ccc(C#N)cn2)cc1)C(F)(F)F ZINC000096929166 185132217 /nfs/dbraw/zinc/13/22/17/185132217.db2.gz DVQAFMMXIZPNFX-SNVBAGLBSA-N 0 0 276.261 4.286 1 30 CIEFRN Cc1ccc(NC2=NCc3c4ccccc4[nH]c3S2)cc1 ZINC000096938436 185132829 /nfs/dbraw/zinc/13/28/29/185132829.db2.gz QARGQNWQUHMEBK-UHFFFAOYSA-N 0 0 293.395 4.359 1 30 CIEFRN O=C1Nc2ccccc2C1C=NCc1ccc(Cl)cc1 ZINC000101687155 185754502 /nfs/dbraw/zinc/75/45/02/185754502.db2.gz ZYMKGOUJXLZADD-VCHYOVAHSA-N 0 0 284.746 4.146 1 30 CIEFRN CCC(CC)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000103173896 185812956 /nfs/dbraw/zinc/81/29/56/185812956.db2.gz FJEJMPFRHFTBPA-ABAIWWIYSA-N 0 0 292.810 4.093 1 30 CIEFRN C[C@@H](NC(=O)[C@](C)(C#N)C(C)(C)C)c1ccc(Cl)cc1 ZINC000103166740 185813003 /nfs/dbraw/zinc/81/30/03/185813003.db2.gz NULVOZTWZBQSOJ-BZNIZROVSA-N 0 0 292.810 4.093 1 30 CIEFRN C[C@@H](NC(=O)[C@@](C)(C#N)C(C)(C)C)c1ccc(Cl)cc1 ZINC000103166737 185813113 /nfs/dbraw/zinc/81/31/13/185813113.db2.gz NULVOZTWZBQSOJ-BDJLRTHQSA-N 0 0 292.810 4.093 1 30 CIEFRN CC/C=N/OCCOc1ccc(CC(C)(C)C)cc1 ZINC000103184828 185813737 /nfs/dbraw/zinc/81/37/37/185813737.db2.gz UZUBKBNMUGKIPL-LICLKQGHSA-N 0 0 263.381 4.066 1 30 CIEFRN CCCOC1C(=O)c2ccccc2C(=O)C1=CC=C(C)C ZINC000103236162 185819021 /nfs/dbraw/zinc/81/90/21/185819021.db2.gz GOMGDUQWOINZEW-UHFFFAOYSA-N 0 0 284.355 4.103 1 30 CIEFRN CCC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)C1 ZINC000169333522 188659256 /nfs/dbraw/zinc/65/92/56/188659256.db2.gz ZDBQDDQYTDGISL-BIGGFVEDSA-N 0 0 286.415 4.254 1 30 CIEFRN CC(=O)N(O)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000002000761 169766754 /nfs/dbraw/zinc/76/67/54/169766754.db2.gz YRQAJFOHBJISQU-NSCUHMNNSA-N 0 0 287.746 4.253 1 30 CIEFRN C=CCNC(CCC)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000004864108 170032999 /nfs/dbraw/zinc/03/29/99/170032999.db2.gz WWJSERZURYPSNT-OQCHKFKFSA-N 0 0 297.398 4.372 1 30 CIEFRN Fc1ccc(C=NNc2ccccc2Cl)cc1F ZINC000004923533 170041648 /nfs/dbraw/zinc/04/16/48/170041648.db2.gz YTWRMQXARHZKDB-CAOOACKPSA-N 0 0 266.678 4.064 1 30 CIEFRN COc1ccc2ccccc2c1C(=O)/C=C/c1cccnc1 ZINC000005015816 170055872 /nfs/dbraw/zinc/05/58/72/170055872.db2.gz JZTXJELHMMMZAG-CSKARUKUSA-N 0 0 289.334 4.140 1 30 CIEFRN C=C[C@@](C)(O)C[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C ZINC000005705846 170131169 /nfs/dbraw/zinc/13/11/69/170131169.db2.gz HTYVNKCNBDAITQ-LIEJCIORSA-N 0 0 294.479 4.307 1 30 CIEFRN c1coc(CN=C(Nc2ccccc2)c2ccccc2)c1 ZINC000005732870 170134807 /nfs/dbraw/zinc/13/48/07/170134807.db2.gz CVVDBZNYLIDZDR-UHFFFAOYSA-N 0 0 276.339 4.148 3 30 CIEFRN C=C[C@H](c1ccccc1)C1C(=O)CC2(CCCC2)OC1=O ZINC000005853160 170147456 /nfs/dbraw/zinc/14/74/56/170147456.db2.gz PRKDOTOYSBVMRA-CQSZACIVSA-N 0 0 284.355 4.028 1 30 CIEFRN N#C[C@H]1C(=S)NC(c2ccccc2)=CC12CCCCC2 ZINC000006010213 170168476 /nfs/dbraw/zinc/16/84/76/170168476.db2.gz PUHORIDJEUKDEE-AWEZNQCLSA-N 0 0 282.412 4.048 1 30 CIEFRN COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@](C)(C#N)[C@H]1CC#N ZINC000006442150 170202057 /nfs/dbraw/zinc/20/20/57/170202057.db2.gz VWZHZQGGYJISMT-AKHDSKFASA-N 0 0 294.398 4.195 1 30 CIEFRN C/C(=N\OCc1ccccc1C#N)c1cc2ccccc2o1 ZINC000007140971 170268373 /nfs/dbraw/zinc/26/83/73/170268373.db2.gz ZSOWGVTYURXFSS-DEDYPNTBSA-N 0 0 290.322 4.245 3 30 CIEFRN Fc1ccccc1C=NNc1ccnc2cc(Cl)ccc21 ZINC000007949635 170309318 /nfs/dbraw/zinc/30/93/18/170309318.db2.gz FKZNSUITXRTDDJ-KEBDBYFISA-N 0 0 299.736 4.473 1 30 CIEFRN C/C(=C\C=C/C1CCCCC1)C1=CC(=O)C(C)(C)O1 ZINC000026954970 171504159 /nfs/dbraw/zinc/50/41/59/171504159.db2.gz WEAORZFJJTWDJL-JKNYEHFOSA-N 0 0 260.377 4.331 1 30 CIEFRN C[C@]12CC[C@@H]3[C@@H](CC[C@@H](CCO)C3(C)C)[C@@H]1CC[C@@H]2C#N ZINC000027313959 171512621 /nfs/dbraw/zinc/51/26/21/171512621.db2.gz KCPRWVUBQCFBFG-ODGPSWONSA-N 0 0 289.463 4.387 1 30 CIEFRN CCCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 ZINC000028376116 171557367 /nfs/dbraw/zinc/55/73/67/171557367.db2.gz DLTDZCWQZIHSNO-UHFFFAOYSA-N 0 0 282.339 4.053 1 30 CIEFRN C=CCc1cc(-c2cccc(CC=C)c2O)ccc1O ZINC000028707450 171570986 /nfs/dbraw/zinc/57/09/86/171570986.db2.gz VJSKNYIUULURAA-UHFFFAOYSA-N 0 0 266.340 4.222 1 30 CIEFRN C=C[C@]1(C)CC[C@@H](C(=C)COCCOC)C[C@H]1C(=C)C ZINC000040421010 174258122 /nfs/dbraw/zinc/25/81/22/174258122.db2.gz NIIRVXYEONYOAO-FGTMMUONSA-N 0 0 278.436 4.390 1 30 CIEFRN N#Cc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1 ZINC000040895246 174429413 /nfs/dbraw/zinc/42/94/13/174429413.db2.gz GGTNFQNNBXFPBX-UHFFFAOYSA-N 0 0 265.209 4.383 1 30 CIEFRN N#Cc1cc(C#Cc2ccccn2)ccc1-c1cccc(F)c1 ZINC000040955508 174439136 /nfs/dbraw/zinc/43/91/36/174439136.db2.gz HWFBQZCRRDGGMH-UHFFFAOYSA-N 0 0 298.320 4.159 1 30 CIEFRN CCCCCCCC[C@H]1C=Cc2c(cc(C)oc2=O)O1 ZINC000043569428 175067543 /nfs/dbraw/zinc/06/75/43/175067543.db2.gz NZAHBBSXNCATIU-AWEZNQCLSA-N 0 0 276.376 4.473 1 30 CIEFRN C=CC[C@]1(C2=CCc3ccccc32)Cc2ccccc2[C@@H]1O ZINC000045300371 175355141 /nfs/dbraw/zinc/35/51/41/175355141.db2.gz LCFHPVIBWDQGOS-LEWJYISDSA-N 0 0 288.390 4.478 1 30 CIEFRN N#Cc1c(=O)oc2ccc(Cl)cc2c1/C=C/c1ccco1 ZINC000071317771 176122033 /nfs/dbraw/zinc/12/20/33/176122033.db2.gz OLNCXINDFLUKOE-SNAWJCMRSA-N 0 0 297.697 4.081 1 30 CIEFRN CCCCc1ccc(/C=C2\Oc3cccc(O)c3C2=O)cc1 ZINC000072106783 176316421 /nfs/dbraw/zinc/31/64/21/176316421.db2.gz JMLWWTROOKLYOB-ATVHPVEESA-N 0 0 294.350 4.351 1 30 CIEFRN N#Cc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1 ZINC000072106846 176316628 /nfs/dbraw/zinc/31/66/28/176316628.db2.gz LVFBMWPYLDKFNS-SNAWJCMRSA-N 0 0 262.287 4.349 1 30 CIEFRN CC(C)c1ccc(/C=C2\Oc3cccc(O)c3C2=O)cc1 ZINC000072107313 176317186 /nfs/dbraw/zinc/31/71/86/176317186.db2.gz HGGYRAAPCOLTDM-YBEGLDIGSA-N 0 0 280.323 4.132 1 30 CIEFRN N#Cc1cc2ccccc2nc1-c1c[nH]c2ccccc21 ZINC000073294043 176465593 /nfs/dbraw/zinc/46/55/93/176465593.db2.gz AZWRPRHCWKTPSA-UHFFFAOYSA-N 0 0 269.307 4.255 1 30 CIEFRN O/N=C/c1c2ccccc2cc2cccc(Cl)c21 ZINC000071261660 327104041 /nfs/dbraw/zinc/10/40/41/327104041.db2.gz VNDCOFJEHBITIN-RQZCQDPDSA-N 0 0 255.704 4.455 2 30 CIEFRN CCCCCCC[C@H]1OC(=O)C[C@H]1OCc1ccccc1 ZINC000044069838 520068715 /nfs/dbraw/zinc/06/87/15/520068715.db2.gz WEDPQMWCNOWANB-IAGOWNOFSA-N 0 0 290.403 4.248 1 30 CIEFRN Fc1ccc2c(N=NC=CCc3ccccc3)ccnc2c1 ZINC000048307270 526374681 /nfs/dbraw/zinc/37/46/81/526374681.db2.gz SITDSYOKPSSESC-KKYDYPEQSA-N 0 0 291.329 4.485 1 30 CIEFRN N#Cc1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1 ZINC000049421838 526694138 /nfs/dbraw/zinc/69/41/38/526694138.db2.gz FGVJAELWXSPHQQ-UHFFFAOYSA-N 0 0 293.351 4.131 1 30 CIEFRN C=C1CC[C@@H](C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1 ZINC000070455103 560047651 /nfs/dbraw/zinc/04/76/51/560047651.db2.gz SWUDFTFZJZYYDY-WBOJAVRRSA-N 0 0 262.393 4.101 1 30 biogenic,in-vitro CIEFRN CCCCCCCCCCCC[C@@H](O)[C@@H]1CCC(=O)O1 ZINC000086036064 571794246 /nfs/dbraw/zinc/79/42/46/571794246.db2.gz VFLQJBVJJLGBKM-CVEARBPZSA-N 0 0 284.440 4.364 1 30 endogenous,in-man CIEFRN C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)C(F)(F)F ZINC000096929165 185132215 /nfs/dbraw/zinc/13/22/15/185132215.db2.gz DVQAFMMXIZPNFX-JTQLQIEISA-N 0 0 276.261 4.286 1 30 CIEFRN C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C=C/c1ccccc1 ZINC000103236206 185819301 /nfs/dbraw/zinc/81/93/01/185819301.db2.gz NQPAYRXRCWIUJG-KAQIVPQOSA-N 0 0 293.322 4.281 1 30 CIEFRN C=CC#Cc1ccc(-c2ccc(COC(C)=O)s2)s1 ZINC000013380415 290874702 /nfs/dbraw/zinc/87/47/02/290874702.db2.gz SYEWLUATUDURPR-UHFFFAOYSA-N 0 0 288.393 4.077 1 30 biogenic,in-vitro CIEFRN C[C@H]1CCC(N=Nc2nc(-c3ccc(C#N)cc3)cs2)C1 ZINC000169338760 188659892 /nfs/dbraw/zinc/65/98/92/188659892.db2.gz CWXSKBDUPSQAGF-UXNQKTKSSA-N 0 0 296.399 4.270 1 30 CIEFRN N#Cc1ccc(C=NNc2ccc3ccccc3c2)cc1 ZINC000004985267 170049136 /nfs/dbraw/zinc/04/91/36/170049136.db2.gz IPLMYVVDUGODJJ-DEDYPNTBSA-N 0 0 271.323 4.157 1 30 CIEFRN C[C@@H]1CCC[C@@H](C)N1/N=C/c1cccc(Br)c1 ZINC000005752562 170136909 /nfs/dbraw/zinc/13/69/09/170136909.db2.gz XIHULUDAWNYTRF-DYBVGFEPSA-N 0 0 295.224 4.046 3 30 CIEFRN C=C[C@@H](c1ccccc1)C1C(=O)CC2(CCCC2)OC1=O ZINC000005853084 170147127 /nfs/dbraw/zinc/14/71/27/170147127.db2.gz PRKDOTOYSBVMRA-AWEZNQCLSA-N 0 0 284.355 4.028 1 30 CIEFRN C=CC(C)(C)[C@@]1(CC=C(C)C)C(=O)Nc2ccccc2C1=O ZINC000005854310 170147539 /nfs/dbraw/zinc/14/75/39/170147539.db2.gz LAXFAGHIJVQGNK-LJQANCHMSA-N 0 0 297.398 4.376 1 30 CIEFRN C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1 ZINC000006046916 170171658 /nfs/dbraw/zinc/17/16/58/170171658.db2.gz IJKHGSOTAOYVTL-DEDYPNTBSA-N 0 0 290.322 4.245 3 30 CIEFRN Cc1ccc(C=NN2CC(c3ccccc3)=NC2=S)s1 ZINC000009612923 170383064 /nfs/dbraw/zinc/38/30/64/170383064.db2.gz HMLVXDCXWMVCJC-CXUHLZMHSA-N 0 0 299.424 4.091 3 30 CIEFRN C[C@]12CC[C@H]3[C@@H](CC[C@@H](CCO)C3(C)C)[C@H]1CC[C@@H]2C#N ZINC000027313969 171512711 /nfs/dbraw/zinc/51/27/11/171512711.db2.gz KCPRWVUBQCFBFG-CFIJBQEISA-N 0 0 289.463 4.387 1 30 CIEFRN C/C(=N/N=C(c1ccccc1)c1ccccc1)c1cccnc1 ZINC000038200760 174136524 /nfs/dbraw/zinc/13/65/24/174136524.db2.gz DBFRLKBXXVXHAN-JWGURIENSA-N 0 0 299.377 4.343 1 30 CIEFRN CC(=CCc1ccccc1)N=Nc1ccc(F)cc1F ZINC000038202960 174136703 /nfs/dbraw/zinc/13/67/03/174136703.db2.gz VRKGIPVNPUZHBE-WXWBPFRRSA-N 0 0 272.298 4.466 1 30 CIEFRN O=c1c(/C=N/c2ccc(Cl)cc2)coc2ccccc12 ZINC000039083536 174163050 /nfs/dbraw/zinc/16/30/50/174163050.db2.gz XOZKJYCRCNVXOP-GIJQJNRQSA-N 0 0 283.714 4.197 1 30 CIEFRN C=CS(=O)(=O)c1cccc(NCCCCCCCC)c1 ZINC000043946706 175126660 /nfs/dbraw/zinc/12/66/60/175126660.db2.gz PHPONEMIIXXFQW-UHFFFAOYSA-N 0 0 295.448 4.376 1 30 CIEFRN C=CC[C@@H](C)O[C@@H]1CC(=O)O[C@@H]1CCCCCCC ZINC000044221635 175154495 /nfs/dbraw/zinc/15/44/95/175154495.db2.gz VWKSBOCKQNHJNJ-RBSFLKMASA-N 0 0 268.397 4.012 1 30 CIEFRN CCCCCCCCCc1cc(O)cc(O)c1OC ZINC000044387222 175170092 /nfs/dbraw/zinc/17/00/92/175170092.db2.gz ISOKUFVRYFVVQF-UHFFFAOYSA-N 0 0 266.381 4.400 1 30 biogenic,in-vitro CIEFRN Cc1ccc(/C=C2\CCC3=CC(=O)CC[C@]3(C)C2=O)cc1 ZINC000071296564 176112157 /nfs/dbraw/zinc/11/21/57/176112157.db2.gz WVVWWLCHIMCVKY-LSSBLYJVSA-N 0 0 280.367 4.037 1 30 CIEFRN CC(C)(C)c1ccc(/C=C2\Oc3cccc(O)c3C2=O)cc1 ZINC000072106681 176316656 /nfs/dbraw/zinc/31/66/56/176316656.db2.gz NQZSJLLGGCACBP-WJDWOHSUSA-N 0 0 294.350 4.306 1 30 CIEFRN CCCCN(CCC#N)Cc1coc(-c2ccccc2C)n1 ZINC000072184806 176335198 /nfs/dbraw/zinc/33/51/98/176335198.db2.gz JFULFOSSUZLGKP-UHFFFAOYSA-N 0 0 297.402 4.166 1 30 CIEFRN Cc1ccc([C@@H]2O[C@@H]2C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000049113726 525862648 /nfs/dbraw/zinc/86/26/48/525862648.db2.gz ADGQVAHBLJXFLH-VQTJNVASSA-N 0 0 292.378 4.197 1 30 CIEFRN C=C1C=C2[C@@H](CCO)CC[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545287 560070817 /nfs/dbraw/zinc/07/08/17/560070817.db2.gz TXPHYHWSAUZMGJ-CTJLIENFSA-N 0 0 260.421 4.190 1 30 biogenic,in-vitro CIEFRN C=C[C@@]1(C)CC[C@H](C(C)C)[C@@H](OC(C)=O)[C@H]1C(=C)C ZINC000085664085 571787586 /nfs/dbraw/zinc/78/75/86/571787586.db2.gz YDQZSIGUGOIRSL-VQHPVUNQSA-N 0 0 264.409 4.369 1 30 endogenous,in-man CIEFRN O/N=C(\CSc1ccccc1)c1cccc(Cl)c1 ZINC000095573329 185010000 /nfs/dbraw/zinc/01/00/00/185010000.db2.gz MOUGJLPKLBCHJW-JQIJEIRASA-N 0 0 277.776 4.311 1 30 CIEFRN Cc1cc(Oc2cccc(C#N)c2)nc(-c2ccccc2)n1 ZINC000095574069 185010427 /nfs/dbraw/zinc/01/04/27/185010427.db2.gz IWVUOCJAPYWQIA-UHFFFAOYSA-N 0 0 287.322 4.116 1 30 CIEFRN N#Cc1cccc(Oc2ccc(-c3cccc(O)c3)nc2)c1 ZINC000095579742 185010861 /nfs/dbraw/zinc/01/08/61/185010861.db2.gz VUWYQPZMKVVUEX-UHFFFAOYSA-N 0 0 288.306 4.118 1 30 CIEFRN CCCCCCCC[C@H]1OC(=O)c2c1cccc2O ZINC000084688091 178914597 /nfs/dbraw/zinc/91/45/97/178914597.db2.gz SUNBNRKGEMWQKP-CQSZACIVSA-N 0 0 262.349 4.354 1 30 CIEFRN Cc1cccc(C)c1NC1=C(Cl)C(=O)O[C@@H]1OC(C)C ZINC000102809764 185792358 /nfs/dbraw/zinc/79/23/58/185792358.db2.gz JNGRGGOGZRQMAD-XOAFGZPJSA-N 0 0 295.766 4.123 1 30 CIEFRN CCC(CC)Oc1ccc(OCCC/C=N/OC)cc1 ZINC000103196721 185816058 /nfs/dbraw/zinc/81/60/58/185816058.db2.gz FIWQQTOSTFXLNP-SFQUDFHCSA-N 0 0 279.380 4.045 1 30 CIEFRN C=C[C@H](/C=C/c1ccc(OC)cc1)c1ccc(O)cc1 ZINC000059588240 290875036 /nfs/dbraw/zinc/87/50/36/290875036.db2.gz MTYGOTBQCBXZQD-NFBGWVBBSA-N 0 0 266.340 4.384 1 30 biogenic,in-vitro CIEFRN O=C(c1ccccc1)[C@@H]1O[C@@H]1c1cccc2ccccc21 ZINC000090615215 180014120 /nfs/dbraw/zinc/01/41/20/180014120.db2.gz JCEIOPSDKPXYSH-MOPGFXCFSA-N 0 0 274.319 4.163 1 30 CIEFRN Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1 ZINC000040827898 184550395 /nfs/dbraw/zinc/55/03/95/184550395.db2.gz WSZDFPKNUKEBNH-UHFFFAOYSA-N 0 0 294.354 4.052 1 30 CIEFRN C[C@@H]1CC(N=Nc2nc3ccccc3[nH]2)CC(C)(C)C1 ZINC000004865084 170032622 /nfs/dbraw/zinc/03/26/22/170032622.db2.gz HRUQJEMPKUEBKE-AUXXSDOJSA-N 0 0 270.380 4.177 3 30 CIEFRN C=C[C@@](C)(O)C[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]21C ZINC000005705847 170131185 /nfs/dbraw/zinc/13/11/85/170131185.db2.gz HTYVNKCNBDAITQ-PHAGKYIGSA-N 0 0 294.479 4.307 1 30 CIEFRN C=CCCCCC[C@@H](O)[C@@H](O)C/C=C\C/C=C\CC ZINC000005844846 170146541 /nfs/dbraw/zinc/14/65/41/170146541.db2.gz PFODYVTXEFDXQP-QXRKNUMISA-N 0 0 266.425 4.147 1 30 CIEFRN CC[C@H](c1ccccc1)C1C(=O)O[C@@H]2CCCC[C@@H]2C1=O ZINC000006424530 170200025 /nfs/dbraw/zinc/20/00/25/170200025.db2.gz QFYAYRVSLCOWOC-QLFBSQMISA-N 0 0 286.371 4.108 1 30 CIEFRN COc1ccc2c(c1)CC[C@H]1[C@@H](CC#N)[C@@](C)(C#N)CC[C@H]21 ZINC000006442152 170201878 /nfs/dbraw/zinc/20/18/78/170201878.db2.gz VWZHZQGGYJISMT-NCXUSEDFSA-N 0 0 294.398 4.195 1 30 CIEFRN CC#Cc1c(C)nn(-c2ccccc2)c1-c1ccccc1 ZINC000025991255 171469656 /nfs/dbraw/zinc/46/96/56/171469656.db2.gz CQXHWLWLSWAKKO-UHFFFAOYSA-N 0 0 272.351 4.219 1 30 CIEFRN ClC(=NNc1ccccc1)c1cccc(Cl)c1 ZINC000027619832 171524379 /nfs/dbraw/zinc/52/43/79/171524379.db2.gz ALKCQHMSVKTUPQ-LGMDPLHJSA-N 0 0 265.143 4.353 1 30 CIEFRN O[C@@H]1C#CCCCCC#C/C1=C\c1cccc2ccccc12 ZINC000027860389 171534222 /nfs/dbraw/zinc/53/42/22/171534222.db2.gz WRUCHQDPMZEBIE-WEIUTZTHSA-N 0 0 286.374 4.165 1 30 CIEFRN COc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1 ZINC000028823072 171576684 /nfs/dbraw/zinc/57/66/84/171576684.db2.gz UYKOUDWFOWHINO-UHFFFAOYSA-N 0 0 274.323 4.091 1 30 in-vivo CIEFRN C=CCCC1(CCC=C)C(=O)Nc2ccccc2[C@@H]1OC ZINC000033830841 171821979 /nfs/dbraw/zinc/82/19/79/171821979.db2.gz YZVDZYQLCWDXCS-INIZCTEOSA-N 0 0 285.387 4.245 1 30 biogenic,in-vitro CIEFRN C#CC(C)(C)Oc1ccc2oc(-c3ccncc3)cc2c1 ZINC000040429862 174259514 /nfs/dbraw/zinc/25/95/14/174259514.db2.gz OYAGEJDCPVYYSP-UHFFFAOYSA-N 0 0 277.323 4.285 1 30 CIEFRN C=C1[C@@H]2CCc3cc(C(C)C)ccc3[C@@]2(C)CC[C@@H]1O ZINC000040464974 174274598 /nfs/dbraw/zinc/27/45/98/174274598.db2.gz UEGJMDLTVPQYHH-WDSOQIARSA-N 0 0 270.416 4.341 1 30 CIEFRN N#Cc1ccc(SCC2CCC2)cc1C(F)(F)F ZINC000040845622 174419105 /nfs/dbraw/zinc/41/91/05/174419105.db2.gz CWRQOQMAAKJYRU-UHFFFAOYSA-N 0 0 271.307 4.469 1 30 CIEFRN C=CCCC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)OC ZINC000042963900 174928426 /nfs/dbraw/zinc/92/84/26/174928426.db2.gz VXXVKWQYDNYNNP-INIZCTEOSA-N 0 0 298.386 4.190 1 30 CIEFRN CCCCCCC[C@@]1(C)C[C@H](O)c2ccc(O)cc2O1 ZINC000043393936 175034835 /nfs/dbraw/zinc/03/48/35/175034835.db2.gz FSMYPNRQLOJXMQ-RDJZCZTQSA-N 0 0 278.392 4.327 1 30 CIEFRN CCCCCCC[C@@]1(C)C[C@@H](O)c2ccc(O)cc2O1 ZINC000043393942 175035290 /nfs/dbraw/zinc/03/52/90/175035290.db2.gz FSMYPNRQLOJXMQ-WBVHZDCISA-N 0 0 278.392 4.327 1 30 CIEFRN CCCCCCC[C@H]1OC(=O)C[C@H]1O[C@@H]1C=CCCC1 ZINC000043562167 175066615 /nfs/dbraw/zinc/06/66/15/175066615.db2.gz PJHSLJJKNXENQP-BZUAXINKSA-N 0 0 280.408 4.156 1 30 CIEFRN CCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000044138154 175146505 /nfs/dbraw/zinc/14/65/05/175146505.db2.gz TWLAQYCBDPYQLQ-UHFFFAOYSA-N 0 0 286.419 4.202 1 30 CIEFRN C=CC[C@H](C)O[C@@H]1CC(=O)O[C@@H]1CCCCCCC ZINC000044221630 175154678 /nfs/dbraw/zinc/15/46/78/175154678.db2.gz VWKSBOCKQNHJNJ-RRFJBIMHSA-N 0 0 268.397 4.012 1 30 CIEFRN C#CC#CCCCC#CC#C/C=C\CCCC/C=C\C#C ZINC000044351654 175166386 /nfs/dbraw/zinc/16/63/86/175166386.db2.gz BZASOWOKZUQCSW-PICUFFSDSA-N 0 0 272.391 4.106 1 30 CIEFRN N#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1 ZINC000045256006 175336603 /nfs/dbraw/zinc/33/66/03/175336603.db2.gz HASJMARYCCFZQU-UHFFFAOYSA-N 0 0 281.258 4.032 1 30 CIEFRN COc1ccc(/C(=N/O)Nc2cccc(C(C)(C)C)c2)cc1 ZINC000072180472 176334773 /nfs/dbraw/zinc/33/47/73/176334773.db2.gz IAVJQLSMKGHEBU-UHFFFAOYSA-N 0 0 298.386 4.241 1 30 CIEFRN CCCCCCC[C@@H](O)CCc1ccc(O)c(OC)c1 ZINC000049784946 520065833 /nfs/dbraw/zinc/06/58/33/520065833.db2.gz DFOMASIWHAPFEW-OAHLLOKOSA-N 0 0 280.408 4.055 1 30 biogenic,in-vitro CIEFRN CCCCCCCc1[nH]c2ccccc2c(=O)c1C ZINC000049605179 520069455 /nfs/dbraw/zinc/06/94/55/520069455.db2.gz JMNXQKCZLWIUSQ-UHFFFAOYSA-N 0 0 257.377 4.349 1 30 CIEFRN O=C1C=Cc2cccc3ccc(-c4ccccn4)c1c32 ZINC000049807608 526960687 /nfs/dbraw/zinc/96/06/87/526960687.db2.gz AXPNCGCWMWUPSD-UHFFFAOYSA-N 0 0 257.292 4.111 1 30 CIEFRN C=C1C=C(C)CC(C)(C)[C@@H]1Cc1ccc2nonc2c1 ZINC000013755722 581093183 /nfs/dbraw/zinc/09/31/83/581093183.db2.gz TXUCEYPUSCJMMT-CQSZACIVSA-N 0 0 268.360 4.314 1 30 CIEFRN CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)s3)cc21 ZINC000026286543 581093703 /nfs/dbraw/zinc/09/37/03/581093703.db2.gz BGAWWRLMFNCAKP-UHFFFAOYSA-N 0 0 284.340 4.084 1 30 CIEFRN COc1ccc(OC(C)C)cc1C(=O)/C=C/c1ccccc1 ZINC000083193232 178354279 /nfs/dbraw/zinc/35/42/79/178354279.db2.gz GAGUKXUOSQHRPZ-PKNBQFBNSA-N 0 0 296.366 4.379 1 30 CIEFRN C[C@@H]1CCCc2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc21 ZINC000096906388 185127461 /nfs/dbraw/zinc/12/74/61/185127461.db2.gz TZNKFRNTXAECKL-SNVBAGLBSA-N 0 0 297.789 4.296 1 30 CIEFRN CCC(CC)N=Nc1nc(-c2ccc(C)cc2)cs1 ZINC000096923767 185130643 /nfs/dbraw/zinc/13/06/43/185130643.db2.gz ODBCTOMLJOEFIH-UHFFFAOYSA-N 0 0 273.405 4.128 1 30 CIEFRN C=C1C(=O)Oc2ccc3ccc(O)cc3c2[C@H]1CCCC ZINC000084687593 178914605 /nfs/dbraw/zinc/91/46/05/178914605.db2.gz DTXGHJIHPOYDRG-AWEZNQCLSA-N 0 0 282.339 4.294 1 30 CIEFRN CCO/N=C/COc1ccc(Oc2ccc(F)cc2)cc1 ZINC000103288175 185826068 /nfs/dbraw/zinc/82/60/68/185826068.db2.gz WFFUDTYVTBFFSS-WOJGMQOQSA-N 0 0 289.306 4.019 1 30 CIEFRN C=C[C@@H](/C=C\c1ccc(OC)cc1)c1ccc(O)cc1 ZINC000014439528 290875038 /nfs/dbraw/zinc/87/50/38/290875038.db2.gz MTYGOTBQCBXZQD-QZDDGCDVSA-N 0 0 266.340 4.384 1 30 biogenic,in-vitro CIEFRN CCCCN1CCC/C1=N\C(=O)Nc1cccc(Cl)c1 ZINC000169315564 188657018 /nfs/dbraw/zinc/65/70/18/188657018.db2.gz ZFVGJPJHQLLUCF-NBVRZTHBSA-N 0 0 293.798 4.166 1 30 CIEFRN N#C[C@@H](Cc1ccc[nH]1)c1ccc(Cl)c(Cl)c1 ZINC000169329404 188658821 /nfs/dbraw/zinc/65/88/21/188658821.db2.gz DAQRDKOKMQMOOH-SNVBAGLBSA-N 0 0 265.143 4.171 1 30 CIEFRN COc1ccc(/N=C/c2cccc(C)c2O)cc1Cl ZINC000100441722 533251106 /nfs/dbraw/zinc/25/11/06/533251106.db2.gz VBLSNDVDWJRGRI-RQZCQDPDSA-N 0 0 275.735 4.113 1 30 CIEFRN Cc1ccc(C=NNc2cc(C)c3ccccc3n2)s1 ZINC000005553589 170112271 /nfs/dbraw/zinc/11/22/71/170112271.db2.gz SZDNAIARPOBGAJ-LICLKQGHSA-N 0 0 281.384 4.359 1 30 CIEFRN CC(=NNc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1 ZINC000013138436 170535553 /nfs/dbraw/zinc/53/55/53/170535553.db2.gz OTEMIVSGEDWQNA-BOPFTXTBSA-N 0 0 295.298 4.177 1 30 CIEFRN C[C@]12CC[C@@H]3[C@@H](CC[C@@H](CCO)C3(C)C)[C@H]1CC[C@@H]2C#N ZINC000027313963 171512674 /nfs/dbraw/zinc/51/26/74/171512674.db2.gz KCPRWVUBQCFBFG-DWYCWXKBSA-N 0 0 289.463 4.387 1 30 CIEFRN C[C@]1(CC#N)CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@]23C)C1 ZINC000027657692 171527705 /nfs/dbraw/zinc/52/77/05/171527705.db2.gz HCRMLCBWKUVVHI-HVKXIDHRSA-N 0 0 275.436 4.284 1 30 CIEFRN C=C[C@@H](c1ccc(O)cc1)[C@H](C=C)c1ccc(O)cc1 ZINC000034612885 171845618 /nfs/dbraw/zinc/84/56/18/171845618.db2.gz UBEHJDYYBJLBAZ-HDICACEKSA-N 0 0 266.340 4.337 2 30 CIEFRN COc1ccc(C2=CC(=O)c3cccc4cccc2c43)cc1 ZINC000038242284 174137520 /nfs/dbraw/zinc/13/75/20/174137520.db2.gz VDKSHBHICGFVQG-UHFFFAOYSA-N 0 0 286.330 4.476 1 30 CIEFRN N#Cc1cc(C#Cc2ccccn2)ccc1-c1ccc(F)cc1 ZINC000040429656 174259386 /nfs/dbraw/zinc/25/93/86/174259386.db2.gz YBKQCXGQEJFHSX-UHFFFAOYSA-N 0 0 298.320 4.159 1 30 CIEFRN CCCCCC=C1C(=O)CC(CCCCC)C(=O)C1=O ZINC000043523739 175061866 /nfs/dbraw/zinc/06/18/66/175061866.db2.gz CAHQKRMVZIQNQP-UHFFFAOYSA-N 0 0 278.392 4.427 1 30 CIEFRN Cc1cc(NN=Cc2ccccc2Cl)c2ccccc2n1 ZINC000045302276 175355155 /nfs/dbraw/zinc/35/51/55/175355155.db2.gz PKPULEKRFGPHPM-YBFXNURJSA-N 0 0 295.773 4.065 1 30 CIEFRN CCCCCOc1ccc(NC(=O)ON=C(C)C)cc1 ZINC000045366525 175362969 /nfs/dbraw/zinc/36/29/69/175362969.db2.gz OBNDMPDDMGXHSO-UHFFFAOYSA-N 0 0 278.352 4.200 1 30 in-vivo CIEFRN O/N=C(\c1ccc(Cl)cc1)c1ccccc1Cl ZINC000072185039 176335223 /nfs/dbraw/zinc/33/52/23/176335223.db2.gz DXTYZXWHTGIBMD-DTQAZKPQSA-N 0 0 266.127 4.220 1 30 CIEFRN CCCCCCC[C@H]1OC(=O)C[C@H]1OC1CCCCC1 ZINC000044070050 520067823 /nfs/dbraw/zinc/06/78/23/520067823.db2.gz WPWLEHZWKOAADP-HZPDHXFCSA-N 0 0 282.424 4.380 1 30 CIEFRN CCc1ccccc1/C=C1\CCc2cc(OC)ccc2C1=O ZINC000064446848 521803819 /nfs/dbraw/zinc/80/38/19/521803819.db2.gz KQMPBFPOYMUSCL-SFQUDFHCSA-N 0 0 292.378 4.470 1 30 CIEFRN CC(C)=C1C[C@@H]2C[C@@H]3[C@@H](CC[C@H](C)O)[C@]3(C)C[C@@H]2CC1=O ZINC000095910549 560058674 /nfs/dbraw/zinc/05/86/74/560058674.db2.gz FEIIJUYBHAKWPN-ORQVODGASA-N 0 0 290.447 4.125 1 30 biogenic,in-vitro CIEFRN CCc1c(C)ccc2c1C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]21C ZINC000013399864 560216314 /nfs/dbraw/zinc/21/63/14/560216314.db2.gz BEYNZZVKYQTAAE-OXJNMPFZSA-N 0 0 296.410 4.183 1 30 biogenic,in-vitro CIEFRN CC(C)C1=CC(=O)c2c(ccc3c2CCCC3(C)C)C1=O ZINC000014614474 560223167 /nfs/dbraw/zinc/22/31/67/560223167.db2.gz MRPWFJPXXDIFAE-UHFFFAOYSA-N 0 0 282.383 4.262 1 30 biogenic,in-vitro CIEFRN CCC(CC)N=Nc1nc(-c2cccc(OC)c2)cs1 ZINC000058575040 581092692 /nfs/dbraw/zinc/09/26/92/581092692.db2.gz MMCARMNPJSRYKJ-UHFFFAOYSA-N 0 0 289.404 4.407 1 30 CIEFRN O=C1SC(C=Nc2ccc(F)cc2)c2ccccc21 ZINC000095551077 185008528 /nfs/dbraw/zinc/00/85/28/185008528.db2.gz RWQGXRQYGKHJLJ-RQZCQDPDSA-N 0 0 271.316 4.497 1 30 CIEFRN CCCCCCCCCCc1c(C)n(O)c(C)cc1=O ZINC000095584894 185012913 /nfs/dbraw/zinc/01/29/13/185012913.db2.gz MCBUIKLLGHIIOI-UHFFFAOYSA-N 0 0 279.424 4.386 1 30 CIEFRN FC(F)(F)c1cccnc1C#Cc1ccc2ccccc2n1 ZINC000095592998 185013811 /nfs/dbraw/zinc/01/38/11/185013811.db2.gz UFPWHNNSAUCHHL-UHFFFAOYSA-N 0 0 298.267 4.048 1 30 CIEFRN CCOc1ccc(OCC)c(C(=O)/C=C/c2ccccc2)c1 ZINC000083193974 178354259 /nfs/dbraw/zinc/35/42/59/178354259.db2.gz NUCXQNRQAYRXQZ-ZRDIBKRKSA-N 0 0 296.366 4.380 1 30 CIEFRN CCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S ZINC000096914008 185129353 /nfs/dbraw/zinc/12/93/53/185129353.db2.gz RBQRAOXNHTVJGE-LZYBPNLTSA-N 0 0 291.376 4.060 1 30 CIEFRN O=C(/C=C/c1ccc(/C=C/c2ccccc2)cc1Cl)NO ZINC000084671517 178911797 /nfs/dbraw/zinc/91/17/97/178911797.db2.gz ZAAWHTQURVRJCZ-MVQNEBOGSA-N 0 0 299.757 4.029 1 30 CIEFRN C[C@@H](NC(=O)[C@H](C#N)CC(C)(C)C)c1ccc(Cl)cc1 ZINC000103173332 185813210 /nfs/dbraw/zinc/81/32/10/185813210.db2.gz NLOGZNNCJRIJDK-YPMHNXCESA-N 0 0 292.810 4.093 1 30 CIEFRN O=C1C=C(Nc2ccc3ccccc3c2)C(=O)c2ccccc21 ZINC000169303566 188656406 /nfs/dbraw/zinc/65/64/06/188656406.db2.gz NBULGNAYTUHIHD-UHFFFAOYSA-N 0 0 299.329 4.215 1 30 CIEFRN C[C@@H]1CCCC(N=Nc2nc3ccccc3s2)C1 ZINC000005161558 170072198 /nfs/dbraw/zinc/07/21/98/170072198.db2.gz JJGOYBMRUHKVKA-QTFVRGKZSA-N 0 0 259.378 4.274 3 30 CIEFRN c1csc(CN=Nc2nc(-c3ccccc3)cs2)c1 ZINC000005775848 170139612 /nfs/dbraw/zinc/13/96/12/170139612.db2.gz RUEBODAYVGBGIW-DHDCSXOGSA-N 0 0 285.397 4.318 1 30 CIEFRN C/C(=N/N=C(c1ccccc1)c1ccccc1)c1ccncc1 ZINC000006157530 170179740 /nfs/dbraw/zinc/17/97/40/170179740.db2.gz FSVZVNKUOVWIOB-JWGURIENSA-N 0 0 299.377 4.343 1 30 CIEFRN Cc1ccc(C=NNc2ccccc2C(F)(F)F)cc1 ZINC000006530607 170210809 /nfs/dbraw/zinc/21/08/09/170210809.db2.gz RZUKDIGQYITHLV-VXLYETTFSA-N 0 0 278.277 4.460 1 30 CIEFRN Cn1c2nc3ccc(C#N)cc3c-2cc2cc(Cl)ccc21 ZINC000013475326 170554756 /nfs/dbraw/zinc/55/47/56/170554756.db2.gz POFNCSUIUKJWEJ-UHFFFAOYSA-N 0 0 291.741 4.356 1 30 CIEFRN CCCCc1cc2cc([C@H](C)N(O)C(C)=O)ccc2o1 ZINC000013738945 170585109 /nfs/dbraw/zinc/58/51/09/170585109.db2.gz JRCJUZHTNAMGBL-NSHDSACASA-N 0 0 275.348 4.074 1 30 CIEFRN CSc1ccc(C(Cl)=NNc2ccccc2)cc1 ZINC000027618433 171524226 /nfs/dbraw/zinc/52/42/26/171524226.db2.gz KUYZJDIGZUPFRD-VKAVYKQESA-N 0 0 276.792 4.421 1 30 CIEFRN CC1C=C(N=Nc2ccnc3cc(Cl)ccc23)CC1 ZINC000033042715 171769459 /nfs/dbraw/zinc/76/94/59/171769459.db2.gz SDQYRAAGVBFTKP-LDADJPATSA-N 0 0 271.751 4.396 1 30 CIEFRN CCCCC[C@]12Cc3cc(O)ccc3C1=CC(=O)CC2 ZINC000034633756 171846310 /nfs/dbraw/zinc/84/63/10/171846310.db2.gz WFANMPSCHUWTME-SFHVURJKSA-N 0 0 270.372 4.261 1 30 CIEFRN N#Cc1c(N)nc(-c2ccco2)cc1-c1ccc(Cl)cc1 ZINC000040394789 174252841 /nfs/dbraw/zinc/25/28/41/174252841.db2.gz ZXUDFYXHMFXRAZ-UHFFFAOYSA-N 0 0 295.729 4.116 1 30 CIEFRN CCCCCCC[C@]1(C)C[C@H](O)c2ccc(O)cc2O1 ZINC000043393933 175034918 /nfs/dbraw/zinc/03/49/18/175034918.db2.gz FSMYPNRQLOJXMQ-DOTOQJQBSA-N 0 0 278.392 4.327 1 30 CIEFRN CCCCCCC[C@H]1OC(=O)C[C@H]1O[C@H]1C=CCCC1 ZINC000043562166 175066548 /nfs/dbraw/zinc/06/65/48/175066548.db2.gz PJHSLJJKNXENQP-ARFHVFGLSA-N 0 0 280.408 4.156 1 30 CIEFRN Fc1ccc2c(c1)nccc2NN=Cc1ccc(Cl)cc1 ZINC000045302816 175355903 /nfs/dbraw/zinc/35/59/03/175355903.db2.gz ZPISWTZTWHDBNA-KEBDBYFISA-N 0 0 299.736 4.473 1 30 CIEFRN Cc1ccc(/C=N/c2ccc3c(C)cc(=O)oc3c2)cc1 ZINC000045315342 175358405 /nfs/dbraw/zinc/35/84/05/175358405.db2.gz PHHMKHIUFUOBAA-YBFXNURJSA-N 0 0 277.323 4.160 1 30 CIEFRN O=C1c2ccccc2CCCC1=NNc1cccc(Cl)c1 ZINC000045347367 175361406 /nfs/dbraw/zinc/36/14/06/175361406.db2.gz ZBIZQKIUMLXDJG-CAPFRKAQSA-N 0 0 298.773 4.327 1 30 CIEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000071277194 176107393 /nfs/dbraw/zinc/10/73/93/176107393.db2.gz TWCZKPDZIFUICR-FNCQTZNRSA-N 0 0 295.357 4.187 1 30 CIEFRN O/N=C(\NC1CCCCC1)c1cccc(-c2ccccc2)c1 ZINC000072185292 176335953 /nfs/dbraw/zinc/33/59/53/176335953.db2.gz MPTPVVAQISEKKZ-UHFFFAOYSA-N 0 0 294.398 4.412 1 30 CIEFRN CCCc1cc(-c2cccc(C(C)(C)C)c2)nc(C#N)n1 ZINC000049525750 521340620 /nfs/dbraw/zinc/34/06/20/521340620.db2.gz UFQYUTMOGQOOFL-UHFFFAOYSA-N 0 0 279.387 4.265 1 30 CIEFRN Fc1ccc(-c2csc(N=NC3CCCC3)n2)c(F)c1 ZINC000064394246 526315857 /nfs/dbraw/zinc/31/58/57/526315857.db2.gz JSAGSTLNHOZIBR-UHFFFAOYSA-N 0 0 293.342 4.430 1 30 CIEFRN C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(\C)COC(C)=O ZINC000033838279 571747172 /nfs/dbraw/zinc/74/71/72/571747172.db2.gz RCFGRZLLBGMERD-FOMYDKTDSA-N 0 0 262.393 4.268 1 30 endogenous,in-man CIEFRN O=C(/C=C\C=C\c1ccccc1)CCc1ccccc1 ZINC000005662709 571689371 /nfs/dbraw/zinc/68/93/71/571689371.db2.gz OWMJDOUOHDOUFG-GUZOQHLSSA-N 0 0 262.352 4.458 1 30 endogenous,in-man CIEFRN CCC[C@@H]1C[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O ZINC000034633844 581094288 /nfs/dbraw/zinc/09/42/88/581094288.db2.gz KYOFSMKRNGJKGT-PJIJBLCYSA-N 0 0 282.383 4.117 1 30 CIEFRN N#Cc1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1N ZINC000095563822 185010168 /nfs/dbraw/zinc/01/01/68/185010168.db2.gz XHRXOKUZKJJAOC-UHFFFAOYSA-N 0 0 293.757 4.252 1 30 CIEFRN Cc1cc(/N=C/c2ccc3c(c2)OCO3)c(C(C)C)cc1O ZINC000095597288 185014921 /nfs/dbraw/zinc/01/49/21/185014921.db2.gz ZHUQTOHZCATHHS-DJKKODMXSA-N 0 0 297.354 4.303 1 30 CIEFRN N#Cc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1 ZINC000096929168 185132339 /nfs/dbraw/zinc/13/23/39/185132339.db2.gz KQMDELKDEILBKK-UHFFFAOYSA-N 0 0 288.272 4.214 1 30 CIEFRN c1ccc(NC2=NCc3c4ccccc4[nH]c3S2)cc1 ZINC000096938431 185133321 /nfs/dbraw/zinc/13/33/21/185133321.db2.gz UXTNCHORUVZSFD-UHFFFAOYSA-N 0 0 279.368 4.051 1 30 CIEFRN Cc1ccc(C)c(NC2=C(Cl)C(=O)O[C@@H]2OC(C)C)c1 ZINC000103046124 185805544 /nfs/dbraw/zinc/80/55/44/185805544.db2.gz HNHJHLAQYUKZIX-XOAFGZPJSA-N 0 0 295.766 4.123 1 30 CIEFRN COc1ccc2c(c1)CCC(=O)/C2=C/c1ccccc1Cl ZINC000103069722 185806212 /nfs/dbraw/zinc/80/62/12/185806212.db2.gz GRLPGLVWIVKQJK-LFIBNONCSA-N 0 0 298.769 4.405 1 30 CIEFRN CCO/N=C/CCOc1ccc(CC(CC)CC)cc1 ZINC000103183640 185814309 /nfs/dbraw/zinc/81/43/09/185814309.db2.gz MISJZDTURCBDBG-LDADJPATSA-N 0 0 277.408 4.457 1 30 CIEFRN CC1=C2C[C@@]3(CC[C@@H]4C(C)(C)CCC[C@@]4(C)C3=CC2=O)C1=O ZINC000034545322 290874504 /nfs/dbraw/zinc/87/45/04/290874504.db2.gz NLKHXKXYHYXOBU-PRLQIQRYSA-N 0 0 298.426 4.254 1 30 biogenic,in-vitro CIEFRN C=CCCCCCCCCC/C=C1/C(=O)OC(=C)[C@H]1O ZINC000005157651 290875027 /nfs/dbraw/zinc/87/50/27/290875027.db2.gz OFUXNQJZVMQBJO-QJPKHSJYSA-N 0 0 278.392 4.041 1 30 biogenic,in-vitro CIEFRN C=C(C)CNC(=O)/C=C/C=C/CC/C=C\C=C\C=C\C ZINC000033830584 290874093 /nfs/dbraw/zinc/87/40/93/290874093.db2.gz WNHIJVVUHZCVLZ-JDXPBYPHSA-N 0 0 271.404 4.260 1 30 biogenic,in-vitro CIEFRN CCC(=O)/C(C)=C/[C@H](C)C[C@H](C)C[C@@](C)(O)CC ZINC000169358062 188660629 /nfs/dbraw/zinc/66/06/29/188660629.db2.gz NFZDDCVNVZBRDV-FUDPKDBQSA-N 0 0 254.414 4.125 1 30 CIEFRN Fc1ccc(C=NNc2cccc(Cl)c2)cc1F ZINC000004922727 170041759 /nfs/dbraw/zinc/04/17/59/170041759.db2.gz MTXRDZFOEUGDJP-CAOOACKPSA-N 0 0 266.678 4.064 1 30 CIEFRN N#Cc1ccc(C=NNc2ccccc2C(F)(F)F)cc1 ZINC000005163462 170072495 /nfs/dbraw/zinc/07/24/95/170072495.db2.gz BYGHQJLUJQXGIO-KEBDBYFISA-N 0 0 289.260 4.023 1 30 CIEFRN O=C(Nc1cccc(Cl)c1)O/N=C1\C[C@H]2CC[C@@H]1C2 ZINC000005892227 170151002 /nfs/dbraw/zinc/15/10/02/170151002.db2.gz XMUQQWKISKEWAD-CTDHJJECSA-N 0 0 278.739 4.065 1 30 CIEFRN Cc1ccsc1CN=Nc1ncc(Cl)cc1Cl ZINC000006052394 170172559 /nfs/dbraw/zinc/17/25/59/170172559.db2.gz QQUJYZVNAWLXNP-GIDUJCDVSA-N 0 0 286.187 4.204 3 30 CIEFRN C[C@]1(CC#N)CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1 ZINC000013825955 170600926 /nfs/dbraw/zinc/60/09/26/170600926.db2.gz HCRMLCBWKUVVHI-SOMFZHDCSA-N 0 0 275.436 4.284 1 30 CIEFRN CC1(C)OC(/C=C/c2ccc(Cl)cc2Cl)=CC1=O ZINC000028217977 171550257 /nfs/dbraw/zinc/55/02/57/171550257.db2.gz NBJFYZVFTBYCCP-GQCTYLIASA-N 0 0 283.154 4.268 1 30 CIEFRN C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C=C[C@@H]2C#N ZINC000040786899 174405686 /nfs/dbraw/zinc/40/56/86/174405686.db2.gz BZTIFKAUDHBDFT-RUZYHRDJSA-N 0 0 279.383 4.164 1 30 CIEFRN C#Cc1cnccc1-c1csc(Nc2cccc(C)c2)n1 ZINC000045253218 175336809 /nfs/dbraw/zinc/33/68/09/175336809.db2.gz BRVJIYYCGINGDY-UHFFFAOYSA-N 0 0 291.379 4.238 1 30 CIEFRN CC(C)=CCc1c2[nH]c3ccccc3c2cc(/C=N\O)c1O ZINC000072113713 176318418 /nfs/dbraw/zinc/31/84/18/176318418.db2.gz OTJFBOQDUZJANX-GRSHGNNSSA-N 0 0 294.354 4.344 1 30 CIEFRN C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(/C)COC(C)=O ZINC000014690713 526909734 /nfs/dbraw/zinc/90/97/34/526909734.db2.gz RCFGRZLLBGMERD-PTBVLULBSA-N 0 0 262.393 4.268 2 30 endogenous,in-man CIEFRN O=C1c2occc2/C(=N\c2ccc(F)cc2)c2ccccc21 ZINC000053243096 527138596 /nfs/dbraw/zinc/13/85/96/527138596.db2.gz ODMRASGPCDLXRE-SILNSSARSA-N 0 0 291.281 4.132 1 30 CIEFRN C=C1CC[C@@H]2O[C@@]23CCC[C@@H](C3)[C@]2(COC)[C@@H]1CC2(C)C ZINC000103576129 560051870 /nfs/dbraw/zinc/05/18/70/560051870.db2.gz CZRGJEUYUOJOJA-HRAJDOBDSA-N 0 0 290.447 4.343 1 30 biogenic,in-vitro CIEFRN O=C(C=C(O)C=Cc1ccccc1)CCc1ccccc1 ZINC000103537615 560052146 /nfs/dbraw/zinc/05/21/46/560052146.db2.gz MJCANANSGRMBIC-HHEXEYPASA-N 0 0 278.351 4.344 1 30 biogenic,in-vitro CIEFRN C[C@@H]1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1 ZINC000013439585 581097836 /nfs/dbraw/zinc/09/78/36/581097836.db2.gz INMUMXWXTDTJDF-LLVKDONJSA-N 0 0 296.345 4.388 1 30 CIEFRN O=C(CCCCCCS)Nc1cnc2ccccc2c1 ZINC000013609379 581101952 /nfs/dbraw/zinc/10/19/52/581101952.db2.gz XAFIWTHVBLRJFM-UHFFFAOYSA-N 0 0 288.416 4.054 1 30 in-vivo CIEFRN N#Cc1c(F)c(Cl)c(Nc2ccccc2)c(C#N)c1F ZINC000096909237 185127961 /nfs/dbraw/zinc/12/79/61/185127961.db2.gz WGLUCANYJZTJOY-UHFFFAOYSA-N 0 0 289.672 4.105 1 30 CIEFRN C=C[C@]1(C)CC[C@H](C(C)C)[C@@H](OC(C)=O)[C@H]1C(=C)C ZINC000085664081 571787406 /nfs/dbraw/zinc/78/74/06/571787406.db2.gz YDQZSIGUGOIRSL-QBPKDAKJSA-N 0 0 264.409 4.369 1 30 endogenous,in-man CIEFRN CCNC(=S)NN=c1c2cccc3cccc(c1=O)c23 ZINC000101554857 185745288 /nfs/dbraw/zinc/74/52/88/185745288.db2.gz WKNYINCNHDHIHZ-ISLYRVAYSA-N 0 0 283.356 4.295 1 30 CIEFRN C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CCC(C)C ZINC000102765836 185789807 /nfs/dbraw/zinc/78/98/07/185789807.db2.gz GWBPORGWHIHBGI-WBVHZDCISA-N 0 0 288.387 4.076 1 30 CIEFRN O/N=C1/CCc2cc(Nc3csc4cnccc34)ccc21 ZINC000102823750 185793017 /nfs/dbraw/zinc/79/30/17/185793017.db2.gz PDNSFVIFLKDFNW-RGEXLXHISA-N 0 0 295.367 4.164 1 30 CIEFRN CC(Nc1ccc(Cl)c(Cl)c1)=C1CCOC1=O ZINC000103047831 185805234 /nfs/dbraw/zinc/80/52/34/185805234.db2.gz YXGJPPFFQTYJJX-CHHVJCJISA-N 0 0 272.131 4.276 1 30 CIEFRN O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc[nH]1 ZINC000103202538 185815841 /nfs/dbraw/zinc/81/58/41/185815841.db2.gz VLCPDQFLRPIUNL-VOTSOKGWSA-N 0 0 266.127 4.218 1 30 CIEFRN Cc1cccc2sc(N=NC3CCCCC3)nc21 ZINC000103271870 185824446 /nfs/dbraw/zinc/82/44/46/185824446.db2.gz CVRNDOSYQQVJAB-UHFFFAOYSA-N 0 0 259.378 4.337 1 30 CIEFRN C=C1C[C@@H]2C=C[C@H]([C@@H]3CCC[C@@]4(C)C[C@H]1[C@@H]34)[C@@]1(C)O[C@@H]21 ZINC000085547349 290874671 /nfs/dbraw/zinc/87/46/71/290874671.db2.gz SCSMPNYCZIMEGE-RYNUQQTHSA-N 0 0 270.416 4.349 1 30 biogenic,in-vitro CIEFRN C[C@H]1CC(N=Nc2nc3ccccc3[nH]2)CC(C)(C)C1 ZINC000004865085 170032607 /nfs/dbraw/zinc/03/26/07/170032607.db2.gz HRUQJEMPKUEBKE-FGXTZJSVSA-N 0 0 270.380 4.177 3 30 CIEFRN Oc1cccc(C=NNc2ccnc3cc(Cl)ccc32)c1 ZINC000004871801 170034879 /nfs/dbraw/zinc/03/48/79/170034879.db2.gz LRNSKUAJVCOMEN-VXLYETTFSA-N 0 0 297.745 4.040 1 30 CIEFRN Cc1ccc(NN=Cc2ccc(F)c(F)c2)cc1Cl ZINC000004921768 170041255 /nfs/dbraw/zinc/04/12/55/170041255.db2.gz URYGTQYFPGBAGS-QGMBQPNBSA-N 0 0 280.705 4.373 1 30 CIEFRN Fc1ccc(NN=Cc2ccccc2Cl)c(F)c1 ZINC000004919192 170041303 /nfs/dbraw/zinc/04/13/03/170041303.db2.gz PRJDVLYMQSAIRY-CAOOACKPSA-N 0 0 266.678 4.064 1 30 CIEFRN CSc1ccc(C=NNc2ccc(F)cc2F)cc1 ZINC000005162385 170072524 /nfs/dbraw/zinc/07/25/24/170072524.db2.gz DFCLSXXYSWOIBS-RQZCQDPDSA-N 0 0 278.327 4.133 1 30 CIEFRN CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1 ZINC000007991711 170312269 /nfs/dbraw/zinc/31/22/69/170312269.db2.gz RRPHZGUPWQGHEF-UHFFFAOYSA-N 0 0 291.394 4.410 3 30 CIEFRN COC(=O)N1C(C)=Cc2ccccc2[C@H]1C/C(C)=C/C(C)=O ZINC000008682204 170345081 /nfs/dbraw/zinc/34/50/81/170345081.db2.gz BYGKZTHTCSIWEU-XLNAKTSKSA-N 0 0 299.370 4.096 1 30 CIEFRN O=C1C=C(c2cccc3ccccc32)c2ccccc2C1=O ZINC000013443895 170550367 /nfs/dbraw/zinc/55/03/67/170550367.db2.gz XHMKEYZGWVBFJF-UHFFFAOYSA-N 0 0 284.314 4.037 1 30 CIEFRN Cc1nc2c(SCc3ccccc3)cccn2c1CC#N ZINC000028003039 171543450 /nfs/dbraw/zinc/54/34/50/171543450.db2.gz QIEQPVIHZALULG-UHFFFAOYSA-N 0 0 293.395 4.001 1 30 CIEFRN CC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O ZINC000034633831 171846743 /nfs/dbraw/zinc/84/67/43/171846743.db2.gz CAOZZLPOGSSZNL-TVZGQMOCSA-N 0 0 282.383 4.117 1 30 CIEFRN Cn1c2ccc(C#N)cc2c2c1-c1ccccc1SC2 ZINC000040762564 174397403 /nfs/dbraw/zinc/39/74/03/174397403.db2.gz UGSWGUSEDGWLKK-UHFFFAOYSA-N 0 0 276.364 4.323 1 30 CIEFRN N#C[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000045261504 175337257 /nfs/dbraw/zinc/33/72/57/175337257.db2.gz SQRKOAHICBTYND-ZANVPECISA-N 0 0 297.185 4.262 1 30 CIEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(F)c2)cc1 ZINC000071296345 176112011 /nfs/dbraw/zinc/11/20/11/176112011.db2.gz PEDQSBJGTMIDRJ-QHKWOANTSA-N 0 0 295.357 4.187 1 30 CIEFRN O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccccn1 ZINC000071295591 176112296 /nfs/dbraw/zinc/11/22/96/176112296.db2.gz CAJRXLANNZXAML-CMDGGOBGSA-N 0 0 294.741 4.179 1 30 CIEFRN C=C1C[C@@H]2[C@H]3CCC(=O)[C@@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 ZINC000256761169 518665369 /nfs/dbraw/zinc/66/53/69/518665369.db2.gz KQRGETZTRARSMA-KACZPEKHSA-N 0 0 298.426 4.254 2 30 CIEFRN CCCCCCCc1c(C)[nH]c2cccc(OC)c2c1=O ZINC000049639204 520069203 /nfs/dbraw/zinc/06/92/03/520069203.db2.gz UQERIFLFYMXWLO-UHFFFAOYSA-N 0 0 287.403 4.358 1 30 CIEFRN Cc1ccc(/N=N/C=C2/Nc3ccccc3C2=O)cc1 ZINC000049112455 525973186 /nfs/dbraw/zinc/97/31/86/525973186.db2.gz YLOWBBMWZHLZAB-RDNNIZOPSA-N 0 0 263.300 4.229 1 30 CIEFRN CC(=O)/C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000004512544 560198476 /nfs/dbraw/zinc/19/84/76/560198476.db2.gz SNUHZNCSBAQVJV-OROPLOKCSA-N 0 0 278.436 4.125 1 30 in-vitro CIEFRN