smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1 ZINC000095594984 185013557 /nfs/dbraw/zinc/01/35/57/185013557.db2.gz PLDLGKAYRSCSGY-UHFFFAOYSA-N -1 0 278.351 3.666 1 30 CHEFRM COc1cc([O-])c(C(=O)/C=C/c2cccc(C)c2)c(OC)c1 ZINC000045260961 175337342 /nfs/dbraw/zinc/33/73/42/175337342.db2.gz PJZUBTYSDRPKIN-BQYQJAHWSA-N -1 0 298.338 3.614 1 30 CHEFRM CSc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])cc1 ZINC000096914992 185128890 /nfs/dbraw/zinc/12/88/90/185128890.db2.gz ZFBANWJEBFIXGD-RUDMXATFSA-N -1 0 285.368 3.592 1 30 CHEFRM O=c1[nH]c2cc(Cl)ccc2c([O-])c1N=Nc1ccccc1 ZINC000096910625 185129390 /nfs/dbraw/zinc/12/93/90/185129390.db2.gz JEPMTRMIQQVPPA-UYRXBGFRSA-N -1 0 299.717 3.592 1 30 CHEFRM CC1(C)OC(=S)[N-]c2ccc(-c3coc(C#N)c3)cc21 ZINC000013488865 581093710 /nfs/dbraw/zinc/09/37/10/581093710.db2.gz OEVOYVHAFYXKNX-UHFFFAOYSA-N -1 0 284.340 3.780 1 30 CHEFRM Cc1ccc(C)c(C#Cc2ccc(CCC(=O)[O-])cc2)c1 ZINC000095597512 185015510 /nfs/dbraw/zinc/01/55/10/185015510.db2.gz XICXBOYXPSBVKG-UHFFFAOYSA-N -1 0 278.351 3.720 1 30 CHEFRM Cc1ccc(C)c(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000102801989 185792428 /nfs/dbraw/zinc/79/24/28/185792428.db2.gz VGFOVVHIRPVETR-VXLYETTFSA-N -1 0 293.322 3.866 1 30 CHEFRM Cc1c(/C=N/O)c([O-])c(Cl)cc1-c1ccc(O)cc1 ZINC000071281973 176108705 /nfs/dbraw/zinc/10/87/05/176108705.db2.gz JTHBNDGTKMUGLJ-FRKPEAEDSA-N -1 0 277.707 3.535 1 30 CHEFRM O=C1c2c(Cl)cccc2C(=N[O-])c2cccc(Cl)c21 ZINC000058603466 527120279 /nfs/dbraw/zinc/12/02/79/527120279.db2.gz HGRAPJMDVKKEBS-UHFFFAOYSA-N -1 0 292.121 3.764 1 30 CHEFRM CC1=C([O-])c2ccc3c(c2C(=O)C1=O)CCCC3(C)C ZINC000014612808 560222998 /nfs/dbraw/zinc/22/29/98/560222998.db2.gz NXKYAFGBRZSLBM-UHFFFAOYSA-N -1 0 270.328 3.512 1 30 biogenic,in-vitro CHEFRM Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c([O-])c1 ZINC000096914995 185129496 /nfs/dbraw/zinc/12/94/96/185129496.db2.gz CMGHNXGRRBNDCU-FPYGCLRLSA-N -1 0 273.719 3.524 1 30 CHEFRM C=C(CCC)C(=O)c1ccc(O[C@H](C)C(=O)[O-])c(C)c1C ZINC000028713764 171572161 /nfs/dbraw/zinc/57/21/61/171572161.db2.gz KVOIXUBXWJKGBL-CYBMUJFWSA-N -1 0 290.359 3.694 1 30 CHEFRM O=C1C(=O)C(CSc2ccccc2)=C([O-])c2ccccc21 ZINC000095594200 185014615 /nfs/dbraw/zinc/01/46/15/185014615.db2.gz KRVUXEPQRRLJFM-UHFFFAOYSA-N -1 0 296.347 3.670 1 30 CHEFRM CCCCCCCCCCCC(=O)OCC(=O)[O-] ZINC000138768189 187903666 /nfs/dbraw/zinc/90/36/66/187903666.db2.gz AQYOPPLRTQOFTR-UHFFFAOYSA-N -1 0 258.358 3.535 1 30 CHEFRM Cc1cccc2c1C/C(=C\c1cccc(C)c1C(=O)[O-])C2=O ZINC000017261086 170731253 /nfs/dbraw/zinc/73/12/53/170731253.db2.gz WSPJNKXEQLJVNQ-NTEUORMPSA-N -1 0 292.334 3.824 1 30 CHEFRM C=CC[C@@H]1CO[C@@](CC)(CC(=O)[O-])c2[nH]c3ccccc3c21 ZINC000026290959 171478986 /nfs/dbraw/zinc/47/89/86/171478986.db2.gz ZUDLPGZGCYATGT-XIKOKIGWSA-N -1 0 299.370 3.938 1 30 CHEFRM CCCC[C@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)ccc1C ZINC000036350382 172624730 /nfs/dbraw/zinc/62/47/30/172624730.db2.gz VQOPOVBNNLJNSI-SFHVURJKSA-N -1 0 296.370 3.807 1 30 CHEFRM CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])cc1 ZINC000096914999 185129385 /nfs/dbraw/zinc/12/93/85/185129385.db2.gz AGJDJOAPFNWDJE-BJMVGYQFSA-N -1 0 281.355 3.994 1 30 CHEFRM N#Cc1c(=O)[n-]sc1Nc1cc(Cl)cc(Cl)c1 ZINC000034802617 171868628 /nfs/dbraw/zinc/86/86/28/171868628.db2.gz FEVQJBQBONBSEC-UHFFFAOYSA-N -1 0 286.143 3.771 1 30 CHEFRM N#CC(=C([O-])c1cccc(F)c1)c1nc2ccccc2s1 ZINC000004184000 260148977 /nfs/dbraw/zinc/14/89/77/260148977.db2.gz ULZMHRFXTFJWRY-LBPRGKRZSA-N -1 0 296.326 3.925 1 30 CHEFRM N#Cc1cccc(C2(CC(=O)[O-])C3CC4CC(C3)CC2C4)c1 ZINC000072318592 176368554 /nfs/dbraw/zinc/36/85/54/176368554.db2.gz DFDMKJOFONGPBX-UHFFFAOYSA-N -1 0 295.382 3.727 1 30 CHEFRM O=c1[nH]c2ccccc2c([O-])c1N=Nc1cccc(Cl)c1 ZINC000096910614 185129058 /nfs/dbraw/zinc/12/90/58/185129058.db2.gz UCNDNLINOMDKIR-UYRXBGFRSA-N -1 0 299.717 3.592 1 30 CHEFRM C=CCN=Cc1sc2ccc(OCC)cc2c1[O-] ZINC000006657171 170222734 /nfs/dbraw/zinc/22/27/34/170222734.db2.gz QURVTODAYUIBOK-OQLLNIDSSA-N -1 0 261.346 3.611 1 30 CHEFRM Cc1cccc(C)c1C#Cc1ccc(CCC(=O)[O-])cc1 ZINC000095594648 185013555 /nfs/dbraw/zinc/01/35/55/185013555.db2.gz UCKFCXACEDGETH-UHFFFAOYSA-N -1 0 278.351 3.720 1 30 CHEFRM CC1=C([O-])C(=C(O)C=Cc2ccccc2)C(=O)C(C)(C)C1=O ZINC000103549617 290871035 /nfs/dbraw/zinc/87/10/35/290871035.db2.gz RIVKYPJYACDDOD-OMRPVRGDSA-N -1 0 298.338 3.522 1 30 biogenic,in-vitro CHEFRM CCCCCCCCC#CC#C[C@@H](O)CCCCC(=O)[O-] ZINC000044307394 175162140 /nfs/dbraw/zinc/16/21/40/175162140.db2.gz APWVQFPFWVNZPF-QGZVFWFLSA-N -1 0 292.419 3.750 1 30 in-vivo CHEFRM N#Cc1cccc(/C(CSc2ccccc2)=N/[O-])c1 ZINC000095572158 185010342 /nfs/dbraw/zinc/01/03/42/185010342.db2.gz HYZDAZHCHOYMFF-BMRADRMJSA-N -1 0 268.341 3.529 1 30 CHEFRM Cc1cccc(C)c1NC1=C([O-])C(=O)c2ccccc2C1=O ZINC000096914470 185128902 /nfs/dbraw/zinc/12/89/02/185128902.db2.gz UXACOWAMJBSLHO-UHFFFAOYSA-N -1 0 293.322 3.564 1 30 CHEFRM CCCCCCC[C@@]1(c2ccccc2)OC(=O)[N-]C1=O ZINC000044031919 175138939 /nfs/dbraw/zinc/13/89/39/175138939.db2.gz DNWLQPSILYIWAI-INIZCTEOSA-N -1 0 275.348 3.509 1 30 CHEFRM COc1cc(O)cc([O-])c1C(=O)/C=C/C=C/c1ccccc1 ZINC000045339378 175361074 /nfs/dbraw/zinc/36/10/74/175361074.db2.gz UGNPIDGVRWLINW-NXZHAISVSA-N -1 0 296.322 3.559 1 30 CHEFRM [O-]c1c(Cl)cc(Cl)cc1C=NNc1ccccn1 ZINC000005594508 170117672 /nfs/dbraw/zinc/11/76/72/170117672.db2.gz JGDHSTZQVZGSEG-FRKPEAEDSA-N -1 0 282.130 3.540 1 30 CHEFRM O=C([O-])C[C@@H]1CCc2cc(C#Cc3ccccc3)ccc21 ZINC000095593674 185013705 /nfs/dbraw/zinc/01/37/05/185013705.db2.gz DSBFXRLZUZXFQQ-KRWDZBQOSA-N -1 0 276.335 3.591 1 30 CHEFRM O=C([O-])C[C@H]1CCc2cc(C#Cc3ccccc3)ccc21 ZINC000095593673 185014428 /nfs/dbraw/zinc/01/44/28/185014428.db2.gz DSBFXRLZUZXFQQ-QGZVFWFLSA-N -1 0 276.335 3.591 1 30 CHEFRM O=C([O-])CCc1ccc(C#Cc2ccccc2Cl)cc1 ZINC000095597858 185015741 /nfs/dbraw/zinc/01/57/41/185015741.db2.gz UKTPCVVZVZQWEB-UHFFFAOYSA-N -1 0 284.742 3.757 1 30 CHEFRM CCCCCCCCCCCC(=O)C(=O)/C=C/C(=O)[O-] ZINC000044246953 175156571 /nfs/dbraw/zinc/15/65/71/175156571.db2.gz PWWAQDKNDPWXOO-OUKQBFOZSA-N -1 0 282.380 3.686 1 30 CHEFRM CC(C)c1ccc(Sc2c[n-]c(=O)c(C#N)c2)cc1 ZINC000095593825 185013659 /nfs/dbraw/zinc/01/36/59/185013659.db2.gz GWTWLBDUTCWFSW-UHFFFAOYSA-N -1 0 270.357 3.933 1 30 CHEFRM O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1[O-] ZINC000095590701 185014056 /nfs/dbraw/zinc/01/40/56/185014056.db2.gz CMFVUYHJKCVYAG-JGOQQPJWSA-N -1 0 295.294 3.753 1 30 CHEFRM Cc1ccc(C)c2c1C/C(=C\c1ccccc1C(=O)[O-])C2=O ZINC000005541067 170110884 /nfs/dbraw/zinc/11/08/84/170110884.db2.gz GEXNYJPCHTYAQV-NTEUORMPSA-N -1 0 292.334 3.824 1 30 CHEFRM C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1[O-] ZINC000040413029 174254863 /nfs/dbraw/zinc/25/48/63/174254863.db2.gz HBLUQYFUSXQGEA-LZYBPNLTSA-N -1 0 277.707 3.616 1 30 CHEFRM C=C1C(=O)S[C@H](CCCCCCCC)[C@H]1C(=O)[O-] ZINC000044419235 175173547 /nfs/dbraw/zinc/17/35/47/175173547.db2.gz WATDBAYBAVNYMT-NEPJUHHUSA-N -1 0 270.394 3.636 1 30 CHEFRM CC1(C)OC(=S)[N-]c2ccc(-c3ccc(C#N)o3)cc21 ZINC000013488867 581093692 /nfs/dbraw/zinc/09/36/92/581093692.db2.gz NUQMIQUEODQESK-UHFFFAOYSA-N -1 0 284.340 3.780 1 30 CHEFRM CC(=NNc1cccc(C(=O)[O-])c1)c1cc2ccccc2o1 ZINC000005163336 170072702 /nfs/dbraw/zinc/07/27/02/170072702.db2.gz UKUBDIUYWYGFFX-WOJGMQOQSA-N -1 0 294.310 3.967 3 30 CHEFRM Cc1c(/C=N/O)c([O-])c(Cl)cc1-c1ccc(O)c(F)c1 ZINC000071281893 176108955 /nfs/dbraw/zinc/10/89/55/176108955.db2.gz MHRCDUTXHCFSIW-UBKPWBPPSA-N -1 0 295.697 3.674 1 30 CHEFRM COc1cc(/C=C/C=C/C(=O)c2ccccc2[O-])ccc1O ZINC000095590968 185014385 /nfs/dbraw/zinc/01/43/85/185014385.db2.gz AWAUDSUGWZKWGZ-JHMJBTLWSA-N -1 0 296.322 3.559 1 30 CHEFRM CC(=NNc1cccc(C(=O)[O-])c1)c1ccc(Cl)s1 ZINC000005163316 170072672 /nfs/dbraw/zinc/07/26/72/170072672.db2.gz WBULSBOQHVEFHS-OVCLIPMQSA-N -1 0 294.763 3.936 3 30 CHEFRM C=CCc1ccc(OCCCC(C)(C)C(=O)[O-])c(OC)c1 ZINC000072119874 176319449 /nfs/dbraw/zinc/31/94/49/176319449.db2.gz NDTUOCYUAMWQHS-UHFFFAOYSA-N -1 0 292.375 3.694 1 30 CHEFRM Cc1ccccc1C#Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1 ZINC000095594737 185014208 /nfs/dbraw/zinc/01/42/08/185014208.db2.gz HLMNWVDVRSMQJU-MSOLQXFVSA-N -1 0 276.335 3.583 1 30 CHEFRM COc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1[O-] ZINC000096923905 185131517 /nfs/dbraw/zinc/13/15/17/185131517.db2.gz KSNPOIMXQRUHOY-SOFGYWHQSA-N -1 0 288.730 3.950 1 30 CHEFRM O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1[O-] ZINC000006568079 170214168 /nfs/dbraw/zinc/21/41/68/170214168.db2.gz ZAHMVLOKJSGFLB-RMKNXTFCSA-N -1 0 258.704 3.942 1 30 CHEFRM CC#C[C@H](CC(=O)[O-])c1ccc(OCc2ccccc2)cc1 ZINC000073169206 176458450 /nfs/dbraw/zinc/45/84/50/176458450.db2.gz BWNUPVDPQMJAFP-QGZVFWFLSA-N -1 0 294.350 3.847 1 30 CHEFRM C[C@H](CC(=O)[O-])c1ccc(C#Cc2ccccc2)cc1 ZINC000095595908 185015676 /nfs/dbraw/zinc/01/56/76/185015676.db2.gz ULAFHCHXDBFXOV-CQSZACIVSA-N -1 0 264.324 3.665 1 30 CHEFRM Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)c(C)c1 ZINC000102814368 185792409 /nfs/dbraw/zinc/79/24/09/185792409.db2.gz XCHBUUUGQLZPCM-VXLYETTFSA-N -1 0 293.322 3.866 1 30 CHEFRM CCC[C@]1(C(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000038265419 174138002 /nfs/dbraw/zinc/13/80/02/174138002.db2.gz MODPSKZFBZNESH-SFHVURJKSA-N -1 0 296.370 3.807 1 30 CHEFRM C[C@H]1[C@H]2CCC3=CC(=O)C=C[C@@]3(C)[C@@H]2CC[C@@]1(C)C(=O)[O-] ZINC000027721053 171530092 /nfs/dbraw/zinc/53/00/92/171530092.db2.gz YQCXFQRUVLISPY-XPXIOPGQSA-N -1 0 288.387 3.605 1 30 CHEFRM CCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)[O-] ZINC000044351871 175166536 /nfs/dbraw/zinc/16/65/36/175166536.db2.gz OBCJCWITXGBQCA-TZMCWYRMSA-N -1 0 282.380 3.700 1 30 CHEFRM Cc1cccc(C)c1N=Cc1c(=O)[nH][n-]c1C(F)(F)F ZINC000101601410 185749269 /nfs/dbraw/zinc/74/92/69/185749269.db2.gz AWWQGBFACOSXOR-UBKPWBPPSA-N -1 0 283.253 3.502 1 30 CHEFRM CCCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000043706183 175099644 /nfs/dbraw/zinc/09/96/44/175099644.db2.gz URXCFPXNCPBEJA-UHFFFAOYSA-N -1 0 250.338 3.993 1 30 CHEFRM COc1cc([O-])c(C(=O)/C=C/c2ccccc2C)c(OC)c1 ZINC000045255660 175336608 /nfs/dbraw/zinc/33/66/08/175336608.db2.gz WZTNDIFKUHRYGX-CMDGGOBGSA-N -1 0 298.338 3.614 1 30 CHEFRM CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(=O)[O-] ZINC000045287931 175353963 /nfs/dbraw/zinc/35/39/63/175353963.db2.gz VJFQWFRGXBGQMI-ZPOPHIPLSA-N -1 0 276.376 3.605 1 30 CHEFRM CC/C=C/C[C@@H]1C(=O)C=C[C@H]1CCCCCC(=O)[O-] ZINC000015121512 326822020 /nfs/dbraw/zinc/82/20/20/326822020.db2.gz SZVNKXCDJUBPQO-JRFBKZHLSA-N -1 0 264.365 3.749 1 30 endogenous,in-man CHEFRM CCCCCC#CC#C/C=C/CCCCC[C@H](O)C(=O)[O-] ZINC000058602973 519920949 /nfs/dbraw/zinc/92/09/49/519920949.db2.gz RCWDHZPKSISOFD-DVQDXYAYSA-N -1 0 290.403 3.526 1 30 CHEFRM CC/C=C/C[C@H]1C(=O)C=C[C@@H]1CCCCCC(=O)[O-] ZINC000015121509 571732410 /nfs/dbraw/zinc/73/24/10/571732410.db2.gz SZVNKXCDJUBPQO-SVDKCWMDSA-N -1 0 264.365 3.749 1 30 endogenous,in-man CHEFRM COc1ccc(/C=C/C=C/C(=O)c2cc(F)ccc2[O-])cc1 ZINC000095586048 185012925 /nfs/dbraw/zinc/01/29/25/185012925.db2.gz FWJFIJRBMKKYGS-ZUVMSYQZSA-N -1 0 298.313 3.992 1 30 CHEFRM Cc1cccc(N=Nc2c([O-])c3cccc(C)c3[nH]c2=O)c1 ZINC000096910595 185129045 /nfs/dbraw/zinc/12/90/45/185129045.db2.gz RZYYEBHMXFOVEJ-HKWRFOASSA-N -1 0 293.326 3.556 1 30 CHEFRM O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1ccc(F)cc1F ZINC000101600551 185748909 /nfs/dbraw/zinc/74/89/09/185748909.db2.gz VYBHBUBYVYGEAG-DJKKODMXSA-N -1 0 299.280 3.811 1 30 CHEFRM C=CC(C)(C)c1c2occc2c([O-])c2ccc(=O)oc21 ZINC000015222375 560229535 /nfs/dbraw/zinc/22/95/35/560229535.db2.gz XYCSWDLNRXCFHA-UHFFFAOYSA-N -1 0 270.284 3.708 3 30 biogenic,in-vitro CHEFRM C[C@@H](CC(=O)[O-])c1ccc(C#Cc2ccccc2)cc1 ZINC000095595907 185014903 /nfs/dbraw/zinc/01/49/03/185014903.db2.gz ULAFHCHXDBFXOV-AWEZNQCLSA-N -1 0 264.324 3.665 1 30 CHEFRM Cc1cccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)[O-])cc2)c1 ZINC000095595801 185015018 /nfs/dbraw/zinc/01/50/18/185015018.db2.gz QHPCGQIQJJVYJB-MSOLQXFVSA-N -1 0 276.335 3.583 1 30 CHEFRM O=C([O-])c1c(CCS)c2ccccc2n1-c1ccccc1 ZINC000038410379 174141401 /nfs/dbraw/zinc/14/14/01/174141401.db2.gz BEQUXWWHJBCNQK-UHFFFAOYSA-N -1 0 297.379 3.801 1 30 CHEFRM CCCCCCCCOC(=O)CCCCCNC(=O)[O-] ZINC000043617273 175080135 /nfs/dbraw/zinc/08/01/35/175080135.db2.gz HLQNCOSSVITGJK-UHFFFAOYSA-N -1 0 287.400 3.718 1 30 CHEFRM CCCCCCC[C@]1(c2ccccc2)OC(=O)[N-]C1=O ZINC000044031921 175138983 /nfs/dbraw/zinc/13/89/83/175138983.db2.gz DNWLQPSILYIWAI-MRXNPFEDSA-N -1 0 275.348 3.509 1 30 CHEFRM COc1ccc(/C=C/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000095587039 185013380 /nfs/dbraw/zinc/01/33/80/185013380.db2.gz DPPZMBMQSSNDFR-JHMJBTLWSA-N -1 0 280.323 3.853 1 30 CHEFRM CCCCC#CC#C/C=C\CCCCCC[C@H](O)C(=O)[O-] ZINC000064637962 519903909 /nfs/dbraw/zinc/90/39/09/519903909.db2.gz WFODKHKPDSFNGB-IBSYWUHOSA-N -1 0 290.403 3.526 1 30 CHEFRM N#Cc1c(=O)c2cc(Cl)ccc2[n-]c1-c1ccccc1 ZINC000005647123 170123663 /nfs/dbraw/zinc/12/36/63/170123663.db2.gz QCENVEJEEISSID-UHFFFAOYSA-N -1 0 280.714 3.720 1 30 CHEFRM C[C@]1(C2CCN(C(=O)[O-])CC2)O[C@@H]1c1ccc(Cl)cc1 ZINC000032227633 171721939 /nfs/dbraw/zinc/72/19/39/171721939.db2.gz IREAJWZCQVLMOT-UKRRQHHQSA-N -1 0 295.766 3.560 1 30 CHEFRM CCCCCCCCC#CC#C[C@H](O)CCCCC(=O)[O-] ZINC000044307390 175161711 /nfs/dbraw/zinc/16/17/11/175161711.db2.gz APWVQFPFWVNZPF-KRWDZBQOSA-N -1 0 292.419 3.750 1 30 in-vivo CHEFRM CC#C[C@@H](CC(=O)[O-])c1ccc(OC2CCCC2)cc1 ZINC000071341411 176130689 /nfs/dbraw/zinc/13/06/89/176130689.db2.gz SPFDBRKOJGXYJM-AWEZNQCLSA-N -1 0 272.344 3.590 1 30 CHEFRM Cc1cccc(N=Nc2c([O-])c3ccc(C)cc3[nH]c2=O)c1 ZINC000096910626 185128817 /nfs/dbraw/zinc/12/88/17/185128817.db2.gz IHYTYFRHHVBZRW-HKWRFOASSA-N -1 0 293.326 3.556 1 30 CHEFRM O=c1[nH]c2c(Cl)cccc2c([O-])c1N=Nc1ccccc1 ZINC000096910641 185129189 /nfs/dbraw/zinc/12/91/89/185129189.db2.gz VGVNYBNRHHQNJD-UYRXBGFRSA-N -1 0 299.717 3.592 1 30 CHEFRM CC(C)c1ccc(Sc2s[n-]c(=O)c2C#N)cc1 ZINC000040766966 174398298 /nfs/dbraw/zinc/39/82/98/174398298.db2.gz QBRHKBNVDBCHDO-UHFFFAOYSA-N -1 0 276.386 3.995 1 30 CHEFRM COc1cccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])c1 ZINC000044603023 175215548 /nfs/dbraw/zinc/21/55/48/175215548.db2.gz KEBMWWIEXQYQER-FNORWQNLSA-N -1 0 288.730 3.950 1 30 CHEFRM Cc1ccc(C#Cc2ccc([C@H]3C[C@@H]3C(=O)[O-])cc2)cc1 ZINC000095595784 185015223 /nfs/dbraw/zinc/01/52/23/185015223.db2.gz SZXSOANYKNJORT-MSOLQXFVSA-N -1 0 276.335 3.583 1 30 CHEFRM N#Cc1cc(-c2ccc(-c3ccccc3)cc2)c[n-]c1=O ZINC000095596715 185015047 /nfs/dbraw/zinc/01/50/47/185015047.db2.gz MLQYXGZJDQXYBU-UHFFFAOYSA-N -1 0 272.307 3.581 1 30 CHEFRM C=CCc1ccc(O)c(-c2cc(/C=C/C(=O)[O-])ccc2O)c1 ZINC000070454677 290869987 /nfs/dbraw/zinc/86/99/87/290869987.db2.gz SUGCCWKDSPUMMB-RMKNXTFCSA-N -1 0 296.322 3.591 1 30 biogenic,in-vitro CHEFRM C[C@]1(/C=C2/C=C/CCCCC2)SC(=O)C=C1[O-] ZINC000040379692 174249775 /nfs/dbraw/zinc/24/97/75/174249775.db2.gz FJIIRCPFXKGJOU-RBOFQWHGSA-N -1 0 250.363 3.907 1 30 CHEFRM CCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)[O-] ZINC000044431233 175175591 /nfs/dbraw/zinc/17/55/91/175175591.db2.gz JEQXEPZCZDEKKG-LSDHHAIUSA-N -1 0 290.359 3.754 1 30 CHEFRM CC/C=C\C#CC#CC#CCCCCCCCC(=O)[O-] ZINC000014616344 571716287 /nfs/dbraw/zinc/71/62/87/571716287.db2.gz PNPJTOHNBYQMEA-ARJAWSKDSA-N -1 0 270.372 3.778 1 30 endogenous,in-man CHEFRM CC/C=C/C[C@H]1C(=O)C=C[C@H]1CCCCCC(=O)[O-] ZINC000015121511 571732135 /nfs/dbraw/zinc/73/21/35/571732135.db2.gz SZVNKXCDJUBPQO-KBUVRSHFSA-N -1 0 264.365 3.749 1 30 endogenous,in-man CHEFRM CCSC/C(=N\[O-])c1cc(Cl)sc1Cl ZINC000095580379 185010820 /nfs/dbraw/zinc/01/08/20/185010820.db2.gz IXVXJQVSZCNYEE-IZZDOVSWSA-N -1 0 270.206 3.986 1 30 CHEFRM O=C([O-])CCCC(=O)/C=C/c1cccc2ccccc12 ZINC000095587319 185013284 /nfs/dbraw/zinc/01/32/84/185013284.db2.gz YPZFDNHGPMQOIR-VAWYXSNFSA-N -1 0 268.312 3.677 1 30 CHEFRM CC/C=C/C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=O)[O-] ZINC000100775996 260028384 /nfs/dbraw/zinc/02/83/84/260028384.db2.gz SZVNKXCDJUBPQO-RDJPRVRMSA-N -1 0 264.365 3.749 1 30 endogenous,in-man CHEFRM CCC[C@@]1(C(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1C ZINC000038265421 174138208 /nfs/dbraw/zinc/13/82/08/174138208.db2.gz MODPSKZFBZNESH-GOSISDBHSA-N -1 0 296.370 3.807 1 30 CHEFRM CC#C[C@H](CC(=O)[O-])c1ccc(OC2CCCC2)cc1 ZINC000071341412 176130437 /nfs/dbraw/zinc/13/04/37/176130437.db2.gz SPFDBRKOJGXYJM-CQSZACIVSA-N -1 0 272.344 3.590 1 30 CHEFRM C=C1CC[C@H]2[C@@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1/C=C/C(C)=O ZINC000095909823 560059319 /nfs/dbraw/zinc/05/93/19/560059319.db2.gz BQLIBSZGTNAGNT-OQOGXPRXSA-N -1 0 290.403 3.995 1 30 biogenic,in-vitro CHEFRM CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC(=O)[O-] ZINC000012496472 571695404 /nfs/dbraw/zinc/69/54/04/571695404.db2.gz BCNIZSHMXASUGF-XFFZJAGNSA-N -1 0 298.338 3.583 1 30 endogenous,in-man CHEFRM