smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C2=NO[C@H]3CCCCC[C@H]23)cc1C(F)(F)F ZINC000095573748 185380388 /nfs/dbraw/zinc/38/03/88/185380388.db2.gz HIARVNWKXCAYTM-JSGCOSHPSA-N 0 0 308.303 4.260 1 30 DIEFRN CCc1ccc(Oc2ccc(/C(C)=N/OC)cc2F)c(O)c1 ZINC000095573335 185380529 /nfs/dbraw/zinc/38/05/29/185380529.db2.gz IXXLGRHTRPLUNL-YBFXNURJSA-N 0 0 303.333 4.256 1 30 DIEFRN COc1ccc(Nc2c(Cl)c(F)c(C#N)c(F)c2C#N)cc1 ZINC000096909240 185391014 /nfs/dbraw/zinc/39/10/14/185391014.db2.gz RVPQTRNOBGVHET-UHFFFAOYSA-N 0 0 319.698 4.114 1 30 DIEFRN CC(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1 ZINC000096932587 185392618 /nfs/dbraw/zinc/39/26/18/185392618.db2.gz QLAXZKNQAGTMCB-VOTSOKGWSA-N 0 0 304.349 4.333 1 30 DIEFRN Cc1cc(/C=C2\Cc3c4ccccc4[nH]c3C2=O)cc(C)c1O ZINC000169327421 197741227 /nfs/dbraw/zinc/74/12/27/197741227.db2.gz UARREZXQHNRRPL-NTEUORMPSA-N 0 0 303.361 4.313 1 30 DIEFRN CC1=C2CC/C(C)=C\C[C@H](O)[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 ZINC000169361301 197746192 /nfs/dbraw/zinc/74/61/92/197746192.db2.gz YCFWYGHHOGCWPB-VVBRFEKFSA-N 0 0 318.457 4.077 1 30 DIEFRN C=C1CC/C=C(/C)CC[C@@H]2/C(=C\C[C@@H]3OC3(C)C)COC(=O)[C@@H]12 ZINC000169370576 197746472 /nfs/dbraw/zinc/74/64/72/197746472.db2.gz SLBDTTJOIFSXFG-QBNWFMIRSA-N 0 0 316.441 4.346 1 30 DIEFRN C=CCO/N=C1/CCCCCCCCCCC(=O)NCCC1 ZINC000103167557 185436668 /nfs/dbraw/zinc/43/66/68/185436668.db2.gz BDOQBOYIKZFMJF-JZJYNLBNSA-N 0 0 308.466 4.356 1 30 DIEFRN C=C1C[C@]2(CC[C@@H]3[C@@]4(C)CCC[C@]3(C)OC4=O)C[C@H]1CCC2=O ZINC000086003622 290927826 /nfs/dbraw/zinc/92/78/26/290927826.db2.gz SDHYQVFLSXLIHA-MKRDWBOCSA-N 0 0 316.441 4.204 1 30 biogenic DIEFRN C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O ZINC000095912103 290926665 /nfs/dbraw/zinc/92/66/65/290926665.db2.gz COTLKOPMPRAKRJ-GZOAKEPSSA-N 0 0 302.458 4.125 1 30 biogenic,in-vitro DIEFRN C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(C)=O)c1 ZINC000070455203 290928076 /nfs/dbraw/zinc/92/80/76/290928076.db2.gz VYHLYJHFTZBZOZ-UHFFFAOYSA-N 0 0 308.377 4.442 1 30 biogenic,in-vitro DIEFRN O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccc2)(C2CC2)N1 ZINC000000017077 180670132 /nfs/dbraw/zinc/67/01/32/180670132.db2.gz GRVLSUPSKVOUTB-IBGZPJMESA-N 0 0 322.795 4.132 1 30 DIEFRN Cc1ncn(Nc2cccc(Cl)c2)c1-c1cccc(C#N)c1 ZINC000003641437 181043498 /nfs/dbraw/zinc/04/34/98/181043498.db2.gz FJXGCMSOGVGAMN-UHFFFAOYSA-N 0 0 308.772 4.259 1 30 DIEFRN CCC(C)(CC)N=C(NC#N)Nc1cc(Cl)cc(Cl)c1 ZINC000003920520 181057929 /nfs/dbraw/zinc/05/79/29/181057929.db2.gz PYHQJJRQNXZSFV-UHFFFAOYSA-N 0 0 313.232 4.411 1 30 DIEFRN CCC(CC)(CC)N=C(NC#N)Nc1cc(Cl)cc(C#N)c1 ZINC000003916051 181058086 /nfs/dbraw/zinc/05/80/86/181058086.db2.gz CDDFWFREGRPIJI-UHFFFAOYSA-N 0 0 317.824 4.019 1 30 DIEFRN Cc1ccccc1NC(=S)N/N=C/c1cccc2ccccc12 ZINC000073224119 191295508 /nfs/dbraw/zinc/29/55/08/191295508.db2.gz AJHLOBWRQXQZTL-DEDYPNTBSA-N 0 0 319.433 4.469 1 30 DIEFRN O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccccc1 ZINC000073387890 191310760 /nfs/dbraw/zinc/31/07/60/191310760.db2.gz LNLHZUAYIKDIDB-YBFXNURJSA-N 0 0 310.740 4.079 1 30 DIEFRN CC(=NNc1ccccc1Cl)c1ccc(-n2ccnc2)cc1 ZINC000005071382 181201229 /nfs/dbraw/zinc/20/12/29/181201229.db2.gz HKHLPQLYYSHIBN-DEDYPNTBSA-N 0 0 310.788 4.362 3 30 DIEFRN CC1(C)C=CC(=O)[C@H](C(=O)Nc2c(Cl)cccc2Cl)C1 ZINC000005963708 181301304 /nfs/dbraw/zinc/30/13/04/181301304.db2.gz PKPSHIAYYXAQFW-SECBINFHSA-N 0 0 312.196 4.103 1 30 DIEFRN CC1(C)C=CC(=O)[C@@H](C(=O)Nc2c(Cl)cccc2Cl)C1 ZINC000005963695 181301615 /nfs/dbraw/zinc/30/16/15/181301615.db2.gz PKPSHIAYYXAQFW-VIFPVBQESA-N 0 0 312.196 4.103 1 30 DIEFRN C[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 ZINC000195504314 201397323 /nfs/dbraw/zinc/39/73/23/201397323.db2.gz DEOWNWVIOCEVCD-KZDLQJDMSA-N 0 0 309.369 4.322 1 30 DIEFRN O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000027542530 182476961 /nfs/dbraw/zinc/47/69/61/182476961.db2.gz XFEDKGSRDSZTRG-JXMROGBWSA-N 0 0 309.752 4.078 1 30 DIEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/CO)CCO ZINC000034203425 182730966 /nfs/dbraw/zinc/73/09/66/182730966.db2.gz DDVAZDCKVCUKBI-OQONWLFBSA-N 0 0 306.490 4.476 1 30 DIEFRN C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12 ZINC000038882551 183011995 /nfs/dbraw/zinc/01/19/95/183011995.db2.gz XAYKOAOCYIJVBD-FQLGSSKISA-N 0 0 316.441 4.346 1 30 DIEFRN C=C1CC/C=C(\C)CC[C@H]2[C@H]1COC(=O)[C@H]2CC/C=C(\C)CO ZINC000038927706 183012844 /nfs/dbraw/zinc/01/28/44/183012844.db2.gz LNLQRIXGNMRQCA-FYFUPCDPSA-N 0 0 318.457 4.187 1 30 DIEFRN C=C1CC/C=C(/C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O ZINC000040393251 183060757 /nfs/dbraw/zinc/06/07/57/183060757.db2.gz GBQBSZHGWQDJFQ-DOKOQSFGSA-N 0 0 316.441 4.021 1 30 DIEFRN N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)cc3)c2n1 ZINC000040423703 183065127 /nfs/dbraw/zinc/06/51/27/183065127.db2.gz NBGPZVOSSKGURJ-UHFFFAOYSA-N 0 0 314.323 4.303 1 30 DIEFRN COc1cc(F)ccc1C(=O)/C=C/c1ccnc2ccccc12 ZINC000040576322 183104455 /nfs/dbraw/zinc/10/44/55/183104455.db2.gz WKEJTDWNYOIYEY-RMKNXTFCSA-N 0 0 307.324 4.279 1 30 DIEFRN C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(CO)=C/C[C@H]12 ZINC000040893598 183147083 /nfs/dbraw/zinc/14/70/83/183147083.db2.gz KXVIJXIRUBWYDB-WJEGPQOWSA-N 0 0 316.441 4.250 1 30 DIEFRN N#Cc1ccc(-c2c3nc(C#N)ccc3[nH]c2-c2ccncc2)cc1 ZINC000040953187 183150536 /nfs/dbraw/zinc/15/05/36/183150536.db2.gz VERQQIFLZWACIC-UHFFFAOYSA-N 0 0 321.343 4.035 1 30 DIEFRN COC(=O)c1sc2ccccc2c1C#Cc1ccccc1F ZINC000043018920 183328543 /nfs/dbraw/zinc/32/85/43/183328543.db2.gz QVOOSCYTMNEIAL-UHFFFAOYSA-N 0 0 310.349 4.227 1 30 DIEFRN N#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1 ZINC000043202171 183344504 /nfs/dbraw/zinc/34/45/04/183344504.db2.gz ROEXQHIMEUXNCA-UHFFFAOYSA-N 0 0 311.291 4.159 1 30 DIEFRN CCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000044138152 183396364 /nfs/dbraw/zinc/39/63/64/183396364.db2.gz JDNFQRFJSSIOBA-UHFFFAOYSA-N 0 0 302.418 4.038 1 30 DIEFRN Cc1cc(NN=Cc2ccc(Cl)cc2)c2cc(F)ccc2n1 ZINC000064237785 184293261 /nfs/dbraw/zinc/29/32/61/184293261.db2.gz ZKBXLLOYWZCLRB-JMIUGGIZSA-N 0 0 313.763 4.204 1 30 DIEFRN COc1ccc2c(c1)nccc2NN=Cc1ccccc1Cl ZINC000064608400 184301505 /nfs/dbraw/zinc/30/15/05/184301505.db2.gz YNVWMRQRXMPJCS-JAIQZWGSSA-N 0 0 311.772 4.343 1 30 DIEFRN CCc1ccc(O)c(/C(=N/O)c2ccc(Cl)c(Cl)c2)c1 ZINC000028760045 517847521 /nfs/dbraw/zinc/84/75/21/517847521.db2.gz OKPGYOFSSWLGME-OBGWFSINSA-N 0 0 310.180 4.488 1 30 DIEFRN C=CC(=C)C[C@@H](O)[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@@]21C ZINC000095912184 560057571 /nfs/dbraw/zinc/05/75/71/560057571.db2.gz RYIPUFTVAFKGEU-HNAWSFBYSA-N 0 0 302.458 4.457 1 30 biogenic,in-vitro DIEFRN CC1(C)CCC[C@]2(C)[C@@H](/C=C/c3ccoc3)C(CO)=CC(=O)[C@H]12 ZINC000085694254 560066874 /nfs/dbraw/zinc/06/68/74/560066874.db2.gz WXFNTSIVLQOLIB-OJGPLJRQSA-N 0 0 314.425 4.243 1 30 biogenic,in-vitro DIEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C[C@H](O)OC1=O ZINC000033830317 560088853 /nfs/dbraw/zinc/08/88/53/560088853.db2.gz RNPDONJEBKWTIQ-MIALQEHNSA-N 0 0 318.457 4.367 1 30 biogenic,in-vitro DIEFRN C=C[C@@]1(C)CC[C@]2(C)[C@H]3CC(=O)C(=O)[C@@]4(CO4)[C@@]3(C)CC[C@H]2C1 ZINC000014451009 560221601 /nfs/dbraw/zinc/22/16/01/560221601.db2.gz XJFGTYYCVFPPMQ-JXCDLVPQSA-N 0 0 316.441 4.195 1 30 biogenic,in-vitro DIEFRN C=C[C@@]1(C)Cc2c(C)c3c(c(O)c2OC(=O)C1)C(C)(C)CCC3 ZINC000014827740 560226930 /nfs/dbraw/zinc/22/69/30/560226930.db2.gz IDTJPDQPPZBFSH-FQEVSTJZSA-N 0 0 314.425 4.358 1 30 biogenic,in-vitro DIEFRN N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1 ZINC000000026401 581100592 /nfs/dbraw/zinc/10/05/92/581100592.db2.gz LCGYUHWSQNIRBE-UHFFFAOYSA-N 0 0 302.377 4.379 1 30 DIEFRN O/N=C(\CSc1ccccc1)c1cccc(Br)c1 ZINC000095572324 185380451 /nfs/dbraw/zinc/38/04/51/185380451.db2.gz MMYKUGCCHDDYTD-JQIJEIRASA-N 0 0 322.227 4.420 1 30 DIEFRN C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)C[C@@]2(O)C[C@@H](C)[C@@H](C1)O2 ZINC000095597576 185382399 /nfs/dbraw/zinc/38/23/99/185382399.db2.gz METCQTDAHVHBOR-JLJUJHICSA-N 0 0 322.489 4.488 1 30 DIEFRN Brc1ccccc1/C=N/c1nc2ccccc2[nH]1 ZINC000096908575 185391068 /nfs/dbraw/zinc/39/10/68/185391068.db2.gz SNIYTRFEYBJYHF-CXUHLZMHSA-N 0 0 300.159 4.076 1 30 DIEFRN C#C[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C#C ZINC000096914861 185391302 /nfs/dbraw/zinc/39/13/02/185391302.db2.gz XDTMHGOGPDXGIJ-WOJBJXKFSA-N 0 0 306.490 4.436 1 30 DIEFRN Cc1cc(OC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1 ZINC000082153101 192362027 /nfs/dbraw/zinc/36/20/27/192362027.db2.gz CMIQBTASBSWTJZ-UHFFFAOYSA-N 0 0 308.385 4.112 1 30 DIEFRN C[C@@]12CC[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O ZINC000169369738 197746195 /nfs/dbraw/zinc/74/61/95/197746195.db2.gz DVVYOMPMEOUSAP-BKGYHILQSA-N 0 0 316.441 4.363 1 30 DIEFRN Cc1ccsc1/C=C1\CNC/C(=C\c2sccc2C)C1=O ZINC000072170965 191070012 /nfs/dbraw/zinc/07/00/12/191070012.db2.gz PRPSJGMNBHDXDR-FNCQTZNRSA-N 0 0 315.463 4.066 1 30 DIEFRN Cc1ccc([C@@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072172272 191070196 /nfs/dbraw/zinc/07/01/96/191070196.db2.gz UFCBJFWVUJHBPA-KRWDZBQOSA-N 0 0 304.345 4.023 1 30 DIEFRN C[C@]12CCC[C@](C)(C=O)[C@H]1CC[C@]13C[C@@H](CO)[C@H](C1)CC[C@@H]32 ZINC000072320055 191120733 /nfs/dbraw/zinc/12/07/33/191120733.db2.gz ACXLVKYMISNUFD-SLLBGGHUSA-N 0 0 304.474 4.207 1 30 in-man DIEFRN C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3 ZINC000095912628 290927437 /nfs/dbraw/zinc/92/74/37/290927437.db2.gz DMNRMQZQSQMOKH-FFDFYAMSSA-N 0 0 304.474 4.063 1 30 biogenic,in-vitro DIEFRN C=CC(=C)CC(=O)[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C ZINC000095912182 290927824 /nfs/dbraw/zinc/92/78/24/290927824.db2.gz LLFVYKSZMYVXBD-XFKSJGNHSA-N 0 0 302.458 4.457 1 30 biogenic,in-vitro DIEFRN Cc1cccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)c1 ZINC000003595534 181038045 /nfs/dbraw/zinc/03/80/45/181038045.db2.gz FCDAFOFXPJRIBN-UHFFFAOYSA-N 0 0 304.353 4.002 1 30 DIEFRN CC(C)C(Cl)=NOC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000073311598 191303380 /nfs/dbraw/zinc/30/33/80/191303380.db2.gz ZTVMANIEPQFOCX-ZDLGFXPLSA-N 0 0 324.686 4.342 1 30 DIEFRN CC(C)C(Cl)=NOC(=O)Nc1ccc(Br)cc1 ZINC000073403631 191314330 /nfs/dbraw/zinc/31/43/30/191314330.db2.gz SBRHCMDMRTVYMD-GDNBJRDFSA-N 0 0 319.586 4.206 1 30 DIEFRN C=C[C@@H]1C(CO)=CC[C@H]2[C@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@]21C ZINC000005757341 181280631 /nfs/dbraw/zinc/28/06/31/181280631.db2.gz VINLDSTZNWURGA-YNIGFRRXSA-N 0 0 302.458 4.149 1 30 DIEFRN C=CCCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000005852257 181290101 /nfs/dbraw/zinc/29/01/01/181290101.db2.gz IIYXNMIOCJKVFD-LBPRGKRZSA-N 0 0 321.682 4.210 1 30 DIEFRN O=C1c2ccccc2O[C@H](c2ccccc2)/C1=C/c1ccncc1 ZINC000006393123 181337050 /nfs/dbraw/zinc/33/70/50/181337050.db2.gz YQBABXZFWNTIHJ-IYYMRFBLSA-N 0 0 313.356 4.482 1 30 in-vivo DIEFRN C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC/C(CO)=C/C[C@H]12 ZINC000195351780 201383571 /nfs/dbraw/zinc/38/35/71/201383571.db2.gz KXVIJXIRUBWYDB-QQNOJQEHSA-N 0 0 316.441 4.250 1 30 DIEFRN CC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O ZINC000008234256 181538064 /nfs/dbraw/zinc/53/80/64/181538064.db2.gz MJNNONLDVCCGCA-ZQHAHMAHSA-N 0 0 312.409 4.066 1 30 biogenic,in-vitro DIEFRN C=CCOc1ccc(/N=c2/onc(C)cc2-c2ccccc2)cc1 ZINC000017201564 182079784 /nfs/dbraw/zinc/07/97/84/182079784.db2.gz VRCFAQWHDHDOJG-QZQOTICOSA-N 0 0 318.376 4.447 1 30 DIEFRN C=CCn1c2ccccc2nc1/N=C/c1ccc(N(C)C)cc1 ZINC000018087093 182092877 /nfs/dbraw/zinc/09/28/77/182092877.db2.gz VAHRTNOMSLIFQG-XSFVSMFZSA-N 0 0 304.397 4.039 3 30 DIEFRN O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(O)cc1 ZINC000018068777 182091967 /nfs/dbraw/zinc/09/19/67/182091967.db2.gz CQZIYQPQIZEOJV-MQMKENTISA-N 0 0 307.349 4.053 1 30 DIEFRN Clc1ccc(CN=Nc2nc(Cl)nc3ccccc32)cc1 ZINC000035125589 182755263 /nfs/dbraw/zinc/75/52/63/182755263.db2.gz JMOVBXPAWPPNLK-NVMNQCDNSA-N 0 0 317.179 4.383 1 30 DIEFRN C=CCOc1cc(/C=C\c2ccc(OC)c(N)c2)cc(OC)c1 ZINC000040828272 183138350 /nfs/dbraw/zinc/13/83/50/183138350.db2.gz NXHNQCROTJEBAK-WAYWQWQTSA-N 0 0 311.381 4.021 1 30 DIEFRN C=CCc1cc(O)cc2c1O[C@@H](c1ccc(Cl)cc1)CC2=O ZINC000040866631 183144638 /nfs/dbraw/zinc/14/46/38/183144638.db2.gz BCLGCYYTMYVNDF-QGZVFWFLSA-N 0 0 314.768 4.481 1 30 DIEFRN CCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000043640892 183376544 /nfs/dbraw/zinc/37/65/44/183376544.db2.gz LRXADNKRWYTRKB-UHFFFAOYSA-N 0 0 316.445 4.428 1 30 DIEFRN C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)CC/C=C(/C)CO ZINC000103273719 193926541 /nfs/dbraw/zinc/92/65/41/193926541.db2.gz SCWVTPAEQRFEIF-MCWGWQKGSA-N 0 0 304.474 4.085 1 30 DIEFRN C#Cc1cccc(Nc2nc(NC(C)C)nc3ccsc32)c1 ZINC000061904318 184194358 /nfs/dbraw/zinc/19/43/58/184194358.db2.gz MTLHRVVOGKMVLB-UHFFFAOYSA-N 0 0 308.410 4.237 3 30 DIEFRN CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 ZINC000062942236 184261848 /nfs/dbraw/zinc/26/18/48/184261848.db2.gz QACJXCXADOJAAW-UNOMPAQXSA-N 0 0 323.392 4.158 1 30 DIEFRN C/C1=C/CC[C@@]2(C)O[C@@H]2/C=C(\C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 ZINC000169365952 517308082 /nfs/dbraw/zinc/30/80/82/517308082.db2.gz TWVBIVWLBIJJLR-ONDHRYKMSA-N 0 0 320.473 4.299 1 30 DIEFRN C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]2C ZINC000100229861 560053402 /nfs/dbraw/zinc/05/34/02/560053402.db2.gz ISTBXSFGFOYLTM-KEYXCRROSA-N 0 0 316.441 4.392 1 30 biogenic,in-vitro DIEFRN C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)CC[C@@H](O)[C@@]23C)C1 ZINC000095913322 560056843 /nfs/dbraw/zinc/05/68/43/560056843.db2.gz UHNMVCWNKMIXPZ-PJBUMPDVSA-N 0 0 304.474 4.085 1 30 biogenic,in-vitro DIEFRN C=C[C@]1(C)CC[C@H]2[C@@H](CC[C@@H]3[C@](C)(CO)CC(=O)C[C@]23C)C1 ZINC000095486094 560061792 /nfs/dbraw/zinc/06/17/92/560061792.db2.gz LETFYNLWBOBTCD-KUIMHTBBSA-N 0 0 304.474 4.373 1 30 biogenic,in-vitro DIEFRN C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(CO)C[C@@H](O)C[C@]3(C)[C@H]2CC1 ZINC000085774034 560066713 /nfs/dbraw/zinc/06/67/13/560066713.db2.gz YDCSRZAYXXMRIQ-UPQMVPBKSA-N 0 0 304.474 4.085 1 30 biogenic,in-vitro DIEFRN C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C ZINC000003171782 560188690 /nfs/dbraw/zinc/18/86/90/560188690.db2.gz CLGDBTZPPRVUII-JEIKXUOUSA-N 0 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CC(C)Oc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1 ZINC000040875238 183145668 /nfs/dbraw/zinc/14/56/68/183145668.db2.gz KPUKHCOUQAEOIK-UHFFFAOYSA-N 0 0 319.364 4.250 1 30 DIEFRN CCCCCCCCCCCCCC[C@@H](CO)[NH2+]CC(=O)[O-] ZINC000043285251 183350557 /nfs/dbraw/zinc/35/05/57/183350557.db2.gz KPJJOYORVKZELM-KRWDZBQOSA-N 0 0 315.498 4.113 1 30 DIEFRN CCCCCCCOc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 ZINC000043815393 183386508 /nfs/dbraw/zinc/38/65/08/183386508.db2.gz QIGXRTSRBKUCBF-UHFFFAOYSA-N 0 0 305.330 4.050 1 30 DIEFRN N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1 ZINC000045498220 183512053 /nfs/dbraw/zinc/51/20/53/183512053.db2.gz LQQPWBQKAOPXPO-UHFFFAOYSA-N 0 0 314.323 4.074 1 30 DIEFRN Nc1cccc(/C=C2\CCC/C(=C\c3cccc(N)c3)C2=O)c1 ZINC000049069004 183709542 /nfs/dbraw/zinc/70/95/42/183709542.db2.gz QFKJFMVEMQQDLC-OTYYAQKOSA-N 0 0 304.393 4.071 1 30 DIEFRN CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3C(C)=CC[C@@H](O)[C@]3(C)CC[C@H]12 ZINC000049071865 183710435 /nfs/dbraw/zinc/71/04/35/183710435.db2.gz 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182533345 /nfs/dbraw/zinc/53/33/45/182533345.db2.gz LQRAQTIILMNGBL-UHFFFAOYSA-N 0 0 320.457 4.322 1 30 DIEFRN C#CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC ZINC000029316513 182559993 /nfs/dbraw/zinc/55/99/93/182559993.db2.gz FVCFTUCVHAGPMS-WKOICIILSA-N 0 0 306.446 4.287 1 30 DIEFRN C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)CC(=O)C(CO)CCO ZINC000100797220 193804685 /nfs/dbraw/zinc/80/46/85/193804685.db2.gz OBPMEEJWVNFCTQ-OMCVHOPOSA-N 0 0 322.489 4.362 1 30 DIEFRN C#C/C=C\CCCC/C=C\C#CC#CCCC/C=C\C#CCO ZINC000034151245 182730039 /nfs/dbraw/zinc/73/00/39/182730039.db2.gz XCLAUSBLXUZFRL-FNASMSCBSA-N 0 0 304.433 4.021 1 30 DIEFRN COCc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)c1 ZINC000036389352 182822480 /nfs/dbraw/zinc/82/24/80/182822480.db2.gz FGPFNWCNKCKLRN-GOSISDBHSA-N 0 0 322.404 4.372 3 30 DIEFRN COc1ccc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc1 ZINC000037868832 182933589 /nfs/dbraw/zinc/93/35/89/182933589.db2.gz VFCCRQOMCWJEFD-PKNBQFBNSA-N 0 0 312.287 4.206 3 30 aggregator DIEFRN N#Cc1cccc2c1ccc1ncc(-c3ccccc3)cc1c2=O ZINC000038603975 183004082 /nfs/dbraw/zinc/00/40/82/183004082.db2.gz NCMMWYDERXFVOB-UHFFFAOYSA-N 0 0 308.340 4.287 1 30 DIEFRN CC(C)(C)c1cc2c(ncnc2N=NCc2cccs2)s1 ZINC000040403442 183061408 /nfs/dbraw/zinc/06/14/08/183061408.db2.gz UOYWQEBEYMCNFW-LSCVHKIXSA-N 0 0 316.455 4.496 1 30 DIEFRN C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12 ZINC000040405786 183062133 /nfs/dbraw/zinc/06/21/33/183062133.db2.gz PGYRSUFCGXKLPM-LJKAIXQMSA-N 0 0 316.441 4.106 1 30 DIEFRN COc1ccc(F)cc1C(=O)/C=C/c1ccc2ccccc2n1 ZINC000040576324 183104283 /nfs/dbraw/zinc/10/42/83/183104283.db2.gz HIKKSVBFSJBPBM-MDZDMXLPSA-N 0 0 307.324 4.279 1 30 DIEFRN COc1cc(F)ccc1C(=O)/C=C/c1cnc2ccccc2c1 ZINC000040584495 183105194 /nfs/dbraw/zinc/10/51/94/183105194.db2.gz HAMFMMDFMVJJPO-RMKNXTFCSA-N 0 0 307.324 4.279 1 30 DIEFRN C=CCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O ZINC000040938376 183149703 /nfs/dbraw/zinc/14/97/03/183149703.db2.gz HKCVQKQNBZLFNI-MAUKXSAKSA-N 0 0 311.466 4.140 1 30 DIEFRN CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CC[C@@H]1O ZINC000040864887 183144588 /nfs/dbraw/zinc/14/45/88/183144588.db2.gz IUDQMHLEYLGKDK-RJXUIYJWSA-N 0 0 314.400 4.462 1 30 DIEFRN C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(C)=C/CC/C(C)=C/C[C@H]12 ZINC000040872771 183145308 /nfs/dbraw/zinc/14/53/08/183145308.db2.gz YOAADYNXXZGBQN-MKSAAGMNSA-N 0 0 316.441 4.489 1 30 DIEFRN C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(=O)c2c[nH]oc1-2 ZINC000042921070 183318594 /nfs/dbraw/zinc/31/85/94/183318594.db2.gz NBECPUSATIXGLI-UHFFFAOYSA-N 0 0 307.349 4.363 1 30 DIEFRN CCCCCCCCCCC#Cc1cc2cn(C)c(=O)nc2o1 ZINC000044032256 183393044 /nfs/dbraw/zinc/39/30/44/183393044.db2.gz HBEGXJYPULKAEU-UHFFFAOYSA-N 0 0 314.429 4.409 1 30 DIEFRN N#Cc1ccccc1-c1sc2ccccc2c1N1CCOCC1 ZINC000045365932 183501310 /nfs/dbraw/zinc/50/13/10/183501310.db2.gz AHIMEEYJJAFNIL-UHFFFAOYSA-N 0 0 320.417 4.277 1 30 DIEFRN COc1ccccc1-c1ccccc1C1=CC(=O)CC(C)(C)C1=O ZINC000061921064 184195786 /nfs/dbraw/zinc/19/57/86/184195786.db2.gz ZUSGXFJCIMQUCL-UHFFFAOYSA-N 0 0 320.388 4.314 3 30 DIEFRN COc1cccc(-c2csc(N=NC3CCC[C@H]3C)n2)c1 ZINC000062224535 184223434 /nfs/dbraw/zinc/22/34/34/184223434.db2.gz UAXQOXUGCKIGGB-VVLNONDKSA-N 0 0 301.415 4.407 1 30 DIEFRN COc1cccc2c(NN=Cc3cccc(Cl)c3)ccnc12 ZINC000064608295 184301621 /nfs/dbraw/zinc/30/16/21/184301621.db2.gz QKVAWFINCRPSKG-JAIQZWGSSA-N 0 0 311.772 4.343 1 30 DIEFRN CCCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000066259034 184399442 /nfs/dbraw/zinc/39/94/42/184399442.db2.gz DEXGFPWDAXJBTA-WONIAPNHSA-N 0 0 306.402 4.403 1 30 in-vitro DIEFRN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCc1ccoc1 ZINC000008681390 560210721 /nfs/dbraw/zinc/21/07/21/560210721.db2.gz XDYGCIOWNPNVIH-MISYRCLQSA-N 0 0 316.441 4.305 3 30 in-vitro DIEFRN C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]12C ZINC000013298511 560213854 /nfs/dbraw/zinc/21/38/54/560213854.db2.gz CLGDBTZPPRVUII-QQBOBMDFSA-N 0 0 306.490 4.473 3 30 in-vitro DIEFRN C=C[C@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]21 ZINC000014927906 571728332 /nfs/dbraw/zinc/72/83/32/571728332.db2.gz VAQFTHFEFSWPGQ-JBDAPHQKSA-N 0 0 306.490 4.475 1 30 endogenous,in-man DIEFRN C=C[C@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12 ZINC000014927902 571728614 /nfs/dbraw/zinc/72/86/14/571728614.db2.gz VAQFTHFEFSWPGQ-ONSCTEFMSA-N 0 0 306.490 4.475 1 30 endogenous,in-man DIEFRN C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C ZINC000100777867 574418776 /nfs/dbraw/zinc/41/87/76/574418776.db2.gz MZPCWAQWDXGSCO-OOXXHGFVSA-N 0 0 316.441 4.248 1 30 endogenous,in-man DIEFRN C=C1[C@H]2CC(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C ZINC000100777864 574418778 /nfs/dbraw/zinc/41/87/78/574418778.db2.gz MZPCWAQWDXGSCO-RDUKLKCESA-N 0 0 316.441 4.248 1 30 endogenous,in-man DIEFRN CCCNc1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 ZINC000095564507 185380302 /nfs/dbraw/zinc/38/03/02/185380302.db2.gz ZWJBDDXTXBWOPV-OQLLNIDSSA-N 0 0 323.392 4.045 1 30 DIEFRN 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0 0 309.594 4.462 1 30 DIEFRN O=C(/C=C/c1ccco1)c1cccc(C(=O)/C=C/c2ccco2)n1 ZINC000006003626 181304839 /nfs/dbraw/zinc/30/48/39/181304839.db2.gz UHQYWSWBZUNOOZ-GFULKKFKSA-N 0 0 319.316 4.060 1 30 DIEFRN CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2 ZINC000006752019 181383376 /nfs/dbraw/zinc/38/33/76/181383376.db2.gz BKKXBSOUILSSET-UHFFFAOYSA-N 0 0 314.435 4.006 3 30 DIEFRN C=CCOC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1CC ZINC000013474531 181854170 /nfs/dbraw/zinc/85/41/70/181854170.db2.gz INKMZHJQJIXEBM-NSHDSACASA-N 0 0 310.806 4.001 1 30 DIEFRN Fc1cc(F)cc(O/N=C/c2ccc(C(F)(F)F)cc2)c1 ZINC000013611136 181869309 /nfs/dbraw/zinc/86/93/09/181869309.db2.gz SRXOVAANOCUZKI-DNTJNYDQSA-N 0 0 301.214 4.397 1 30 DIEFRN C=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@@H](CCCCC)O1 ZINC000014723899 181967746 /nfs/dbraw/zinc/96/77/46/181967746.db2.gz ZPHRIOPZYRKRRG-OKYOBFRVSA-N 0 0 312.494 4.363 1 30 DIEFRN Oc1ccccc1/C=N/[C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000018129159 182093995 /nfs/dbraw/zinc/09/39/95/182093995.db2.gz BCYPKVNJMLMPFO-VXTZTNHISA-N 0 0 317.388 4.286 1 30 DIEFRN C=C1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc(Cl)cc1 ZINC000026015640 182428488 /nfs/dbraw/zinc/42/84/88/182428488.db2.gz DHHGOQARSLWWER-QGZVFWFLSA-N 0 0 300.741 4.221 1 30 DIEFRN O=C1c2cc(O)c(O)cc2C/C1=C\c1cc(Cl)cc(Cl)c1 ZINC000027553120 182476410 /nfs/dbraw/zinc/47/64/10/182476410.db2.gz LXOZMTFIQRFHFH-BCTAIJSYSA-N 0 0 321.159 4.227 1 30 DIEFRN CC1=C2[C@@H](/C=C(\C)CC[C@@H]3O[C@@]3(C)CC/C=C(\C)C[C@@H]2O)OC1 ZINC000036472407 182826272 /nfs/dbraw/zinc/82/62/72/182826272.db2.gz ZLZPIHHAJYNCAU-NZBKKJSSSA-N 0 0 318.457 4.077 1 30 DIEFRN C=CCOC[C@]12C[C@@]1(CCCC)c1cc(Cl)ccc1NC2=O ZINC000038147729 182993819 /nfs/dbraw/zinc/99/38/19/182993819.db2.gz KPGPQYOEQRXLFV-ROUUACIJSA-N 0 0 319.832 4.313 1 30 DIEFRN CC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CC[C@H]1O ZINC000040379875 183058085 /nfs/dbraw/zinc/05/80/85/183058085.db2.gz VLGLLRBCSNVMTP-GVFVXHQWSA-N 0 0 321.420 4.194 1 30 DIEFRN CCc1c(C)sc2ncnc(N=NCc3cccs3)c12 ZINC000040405527 183062425 /nfs/dbraw/zinc/06/24/25/183062425.db2.gz LKKXACSVISYPQT-IDUWFGFVSA-N 0 0 302.428 4.070 1 30 DIEFRN COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)cc1F ZINC000040576179 183104569 /nfs/dbraw/zinc/10/45/69/183104569.db2.gz QALJAXWDUURCCI-SOFGYWHQSA-N 0 0 307.324 4.279 1 30 DIEFRN C=CCc1c(O)ccc2c1O[C@H](c1ccc(Cl)cc1)CC2=O ZINC000040977292 183154349 /nfs/dbraw/zinc/15/43/49/183154349.db2.gz WJDGXZMFRQUZLL-KRWDZBQOSA-N 0 0 314.768 4.481 1 30 DIEFRN CC1=C(C)C(=O)C([C@H](c2ccccc2)c2cccnc2)=C(C)C1=O ZINC000043300431 183352789 /nfs/dbraw/zinc/35/27/89/183352789.db2.gz SGIHYXJMITWKGI-LJQANCHMSA-N 0 0 317.388 4.018 1 30 DIEFRN CCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O ZINC000043366173 183357447 /nfs/dbraw/zinc/35/74/47/183357447.db2.gz MIPQGCKBDRERTI-UHFFFAOYSA-N 0 0 310.390 4.101 1 30 DIEFRN Cc1cc(N=NCC2CCCCC2)c2cc3c(cc2n1)OCO3 ZINC000043077498 183334511 /nfs/dbraw/zinc/33/45/11/183334511.db2.gz VZHVLOROBBTZKY-VXLYETTFSA-N 0 0 311.385 4.250 1 30 DIEFRN Cc1cc(NN=Cc2ccccc2[N+](=O)[O-])c2cc(F)ccc2n1 ZINC000045201063 183488797 /nfs/dbraw/zinc/48/87/97/183488797.db2.gz KPNWRMUMYSIJNF-VXLYETTFSA-N 0 0 324.315 4.037 1 30 DIEFRN FC(F)(F)c1ccc2nccc(NN=Cc3ccccc3)c2c1 ZINC000045210517 183489723 /nfs/dbraw/zinc/48/97/23/183489723.db2.gz VNZHZWYIOCTZHM-SSDVNMTOSA-N 0 0 315.298 4.122 1 30 DIEFRN N#Cc1cc2ccc(Br)cc2n2c3ccccc3nc12 ZINC000049808196 183759871 /nfs/dbraw/zinc/75/98/71/183759871.db2.gz BYZAKMUDVLXLIK-UHFFFAOYSA-N 0 0 322.165 4.275 1 30 DIEFRN C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1C1CCCCC1 ZINC000061704731 184184498 /nfs/dbraw/zinc/18/44/98/184184498.db2.gz QVTPQGYOOQNDHM-ROUUACIJSA-N 0 0 300.398 4.220 3 30 DIEFRN COc1cccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)c1 ZINC000061921063 184195571 /nfs/dbraw/zinc/19/55/71/184195571.db2.gz QZWSCRLYKKYKHE-UHFFFAOYSA-N 0 0 320.388 4.314 3 30 DIEFRN O=C1c2ccccc2/C(=C\C#Cc2ccccn2)N1c1ccccc1 ZINC000061969097 184198733 /nfs/dbraw/zinc/19/87/33/184198733.db2.gz YWSNEKRNVCWNNS-RCCKNPSSSA-N 0 0 322.367 4.135 3 30 DIEFRN C=C(C)COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1 ZINC000064504090 184298744 /nfs/dbraw/zinc/29/87/44/184298744.db2.gz ZICROGYUXSAIFA-VQHVLOKHSA-N 0 0 313.309 4.039 1 30 DIEFRN COc1ccc2c(N=NC=CCc3ccccc3)cc(C)nc2c1 ZINC000064585624 184301196 /nfs/dbraw/zinc/30/11/96/184301196.db2.gz MPWVBYKIQPIQPR-XNUQNZKJSA-N 0 0 317.392 4.085 1 30 DIEFRN Cc1cc(N=NC=CCc2ccccc2)c2ccc(F)cc2n1 ZINC000064585706 184301248 /nfs/dbraw/zinc/30/12/48/184301248.db2.gz HAAUTLHLTHBEAI-SDQKOXRMSA-N 0 0 305.356 4.215 1 30 DIEFRN C=C(C)C[C@]1(c2ccccc2)Oc2ccccc2C2=NCCN=C21 ZINC000066128567 184391049 /nfs/dbraw/zinc/39/10/49/184391049.db2.gz JRVUMJBRPPCICV-OAQYLSRUSA-N 0 0 316.404 4.184 1 30 DIEFRN CC(C)C1=CC(=O)C([C@@]2(C)CCCC(C)(C)[C@@H]2CC=O)=CC1=O ZINC000044352290 560085414 /nfs/dbraw/zinc/08/54/14/560085414.db2.gz JCLGBJLXHLKJPT-AZUAARDMSA-N 0 0 316.441 4.069 1 30 biogenic,in-vitro DIEFRN C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O ZINC000014656460 571717907 /nfs/dbraw/zinc/71/79/07/571717907.db2.gz BXDBZZUQTQKCEI-SCNSOLTMSA-N 0 0 304.474 4.083 1 30 endogenous,in-man DIEFRN N#Cc1ccc(Sc2ccc(Br)cc2)cc1C#N ZINC000095558656 185379899 /nfs/dbraw/zinc/37/98/99/185379899.db2.gz GGGYINYMYRKTGY-UHFFFAOYSA-N 0 0 315.195 4.344 1 30 DIEFRN C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](O)[C@@]3(C)C=O)[C@H]2CC1 ZINC000095562439 185379947 /nfs/dbraw/zinc/37/99/47/185379947.db2.gz YDVNGHMXZNRYKV-APNJTCTJSA-N 0 0 302.458 4.291 1 30 DIEFRN N#Cc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1C(F)(F)F ZINC000095573750 185380424 /nfs/dbraw/zinc/38/04/24/185380424.db2.gz HIARVNWKXCAYTM-OCCSQVGLSA-N 0 0 308.303 4.260 1 30 DIEFRN Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccn3)n2c1 ZINC000095571136 185380598 /nfs/dbraw/zinc/38/05/98/185380598.db2.gz VNFNLHBOQAHXMF-UHFFFAOYSA-N 0 0 324.387 4.167 3 30 DIEFRN N#Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1 ZINC000095578900 185380738 /nfs/dbraw/zinc/38/07/38/185380738.db2.gz IPYLXIRSDAUFJF-UHFFFAOYSA-N 0 0 310.360 4.351 1 30 DIEFRN C#CC(=O)/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C ZINC000096911133 185390946 /nfs/dbraw/zinc/39/09/46/185390946.db2.gz GGYYBTJLJDDYPT-SVKBDPCUSA-N 0 0 300.442 4.196 1 30 DIEFRN C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2[C@H](O)C1 ZINC000096927015 185392032 /nfs/dbraw/zinc/39/20/32/185392032.db2.gz LFURJFUZFIKWSM-FZWBFHRNSA-N 0 0 304.474 4.085 1 30 DIEFRN Cc1cs/c(=N/N=C/C=C/c2ccco2)n1-c1ccccc1 ZINC000169338367 197743556 /nfs/dbraw/zinc/74/35/56/197743556.db2.gz ROWWBOLHDKNKOW-ILWCCQFWSA-N 0 0 309.394 4.040 1 30 DIEFRN C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(C(F)(F)F)cc1 ZINC000103180880 185437110 /nfs/dbraw/zinc/43/71/10/185437110.db2.gz VTBWAKNQUFGUGZ-ZWNOBZJWSA-N 0 0 312.335 4.068 1 30 DIEFRN C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1C ZINC000103199033 185437843 /nfs/dbraw/zinc/43/78/43/185437843.db2.gz LMKMQGMNXORTCY-DOMZBBRYSA-N 0 0 304.821 4.178 1 30 DIEFRN C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1F ZINC000103199041 185437950 /nfs/dbraw/zinc/43/79/50/185437950.db2.gz SKAVZHLFDFYTEA-ZWNOBZJWSA-N 0 0 308.784 4.008 1 30 DIEFRN C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1 ZINC000103199050 185438071 /nfs/dbraw/zinc/43/80/71/185438071.db2.gz LOFFPHAVIUZOTM-MWLCHTKSSA-N 0 0 313.228 4.356 1 30 DIEFRN O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl ZINC000064526924 190702295 /nfs/dbraw/zinc/70/22/95/190702295.db2.gz OXCGJRQZFSTEGV-GORDUTHDSA-N 0 0 312.108 4.391 1 30 DIEFRN Cc1cc(N=NC=CCc2ccccc2)c2cc(F)ccc2n1 ZINC000064286890 190702519 /nfs/dbraw/zinc/70/25/19/190702519.db2.gz SCOQAYJTCARAOR-PCGQLEOVSA-N 0 0 305.356 4.215 1 30 DIEFRN O/N=C(\NC1CCCCC1)c1ccccc1Cc1ccccc1 ZINC000072101081 191037120 /nfs/dbraw/zinc/03/71/20/191037120.db2.gz SFPMHBGIZMRBBV-UHFFFAOYSA-N 0 0 308.425 4.336 1 30 DIEFRN CC(C)C1=CC2=CC=C3C(C)(C)CC(=O)C[C@@]3(C)C2C(=O)C1=O ZINC000072176806 191071405 /nfs/dbraw/zinc/07/14/05/191071405.db2.gz VRXNUYDBZCMQCD-HXUWFJFHSA-N 0 0 312.409 4.225 1 30 DIEFRN CC(C)N/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1 ZINC000072181029 191071653 /nfs/dbraw/zinc/07/16/53/191071653.db2.gz GQMPITJCYHLZDX-UHFFFAOYSA-N 0 0 321.380 4.161 1 30 DIEFRN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)CO)[C@@H]1CC/C(C)=C/CO ZINC000095912690 290927159 /nfs/dbraw/zinc/92/71/59/290927159.db2.gz MJHWZTRFACWHTA-SCXKDBDSSA-N 0 0 306.490 4.476 1 30 biogenic,in-vitro DIEFRN C=C1CC[C@H]2[C@@](C)(CC[C@]2(O)C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O ZINC000033831291 290927475 /nfs/dbraw/zinc/92/74/75/290927475.db2.gz HAIFQAQHAROQLN-JWLCQNFESA-N 0 0 306.490 4.307 1 30 biogenic,in-vitro DIEFRN C=C[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O ZINC000095910640 290928524 /nfs/dbraw/zinc/92/85/24/290928524.db2.gz KGHNKVOPWMYQAL-MPYNIRPISA-N 0 0 306.490 4.163 1 30 biogenic,in-vitro DIEFRN Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4)o3)cc21 ZINC000003595529 181037929 /nfs/dbraw/zinc/03/79/29/181037929.db2.gz LBJPVPNHTJAPJX-UHFFFAOYSA-N 0 0 314.348 4.449 1 30 DIEFRN C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000003978569 181059401 /nfs/dbraw/zinc/05/94/01/181059401.db2.gz IERFAZQCIAZODG-LASHMREHSA-N 0 0 306.490 4.475 3 30 in-vitro DIEFRN CC(=NNc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1 ZINC000004864161 181164952 /nfs/dbraw/zinc/16/49/52/181164952.db2.gz HLMZHKZGHOWATD-DEDYPNTBSA-N 0 0 310.788 4.362 3 30 DIEFRN C=C[C@@]1(C)C[C@@H]2CC[C@]3(C)C(C)=CC(=O)C[C@H]3[C@]2(C)C[C@@H]1O ZINC000005757612 181280765 /nfs/dbraw/zinc/28/07/65/181280765.db2.gz VAINSGCEOCFOIZ-KMHDYSICSA-N 0 0 302.458 4.291 1 30 DIEFRN C[C@@]12C/C(=N/O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 ZINC000013520622 181858076 /nfs/dbraw/zinc/85/80/76/181858076.db2.gz OXHIQOFZFIQRIE-RAQCHYNXSA-N 0 0 303.446 4.140 1 30 DIEFRN C=CCn1cc(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000015974133 182027175 /nfs/dbraw/zinc/02/71/75/182027175.db2.gz LOOSKDKKDKXVDK-NDENLUEZSA-N 0 0 315.380 4.150 1 30 DIEFRN CC(C)(C)C(=O)O[C@]12c3ccccc3[C@@H]1CCCCC/C2=N\O ZINC000017220272 182080187 /nfs/dbraw/zinc/08/01/87/182080187.db2.gz FFIHQHHTIKBKEV-KVCINJKWSA-N 0 0 315.413 4.363 1 30 DIEFRN CCCCC[C@H](O)c1cccc(OCc2cccc(C#N)n2)c1 ZINC000025986136 182428030 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