smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc(C(C)C)s1 ZINC000000001774 567816430 /nfs/dbraw/zinc/81/64/30/567816430.db2.gz GDDUESKGWJTHLR-ZRDIBKRKSA-N -1 0 286.396 5.130 40 0 in-man CKABRM O=C([O-])CCCC/C=C/CCCCCC[C@@H]1C=CCC1 ZINC000001570660 566956493 /nfs/dbraw/zinc/95/64/93/566956493.db2.gz XADKGDBMULSEAC-NKEDHYFDSA-N -1 0 278.436 5.494 40 0 in-vitro CKABRM C[C@@H](CC[C@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000001730650 570352484 /nfs/dbraw/zinc/35/24/84/570352484.db2.gz QBTIHZIVENIGSW-KKUMJFAQSA-N -1 0 284.484 5.612 40 0 CKABRM O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)C1CCCCC1 ZINC000001734031 567842835 /nfs/dbraw/zinc/84/28/35/567842835.db2.gz VXLJAYJMIPRPOR-LJQANCHMSA-N -1 0 294.394 5.102 40 0 CKABRM O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)C1CCCCC1 ZINC000002042224 567844298 /nfs/dbraw/zinc/84/42/98/567844298.db2.gz VXLJAYJMIPRPOR-IBGZPJMESA-N -1 0 294.394 5.102 40 0 CKABRM CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)[O-] ZINC000003789769 566960258 /nfs/dbraw/zinc/96/02/58/566960258.db2.gz IJTNSXPMYKJZPR-ZSCYQOFPSA-N -1 0 276.420 5.437 40 0 in-vitro CKABRM O=C([O-])CCCCCCCCCCCC[C@@H]1C=CCC1 ZINC000003978629 566961003 /nfs/dbraw/zinc/96/10/03/566961003.db2.gz XMVQWNRDPAAMJB-QGZVFWFLSA-N -1 0 280.452 5.718 40 0 in-vitro CKABRM O=C([O-])CCCCCCCCCCCC[C@H]1C=CCC1 ZINC000003978630 567019686 /nfs/dbraw/zinc/01/96/86/567019686.db2.gz XMVQWNRDPAAMJB-KRWDZBQOSA-N -1 0 280.452 5.718 40 0 biogenic,in-vitro CKABRM CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-] ZINC000004097549 169930482 /nfs/dbraw/zinc/93/04/82/169930482.db2.gz CCPPLLJZDQAOHD-BEBBCNLGSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCCCC(=O)CCCCCCCCCCC(=O)[O-] ZINC000004403410 169965692 /nfs/dbraw/zinc/96/56/92/169965692.db2.gz OFOWUDSDZLONKT-UHFFFAOYSA-N -1 0 298.467 5.512 40 0 in-vitro CKABRM C[C@@H](CC(C)(C)C)CP(=O)([O-])C[C@@H](C)CC(C)(C)C ZINC000004521403 570334574 /nfs/dbraw/zinc/33/45/74/570334574.db2.gz QUXFOKCUIZCKGS-KBPBESRZSA-N -1 0 290.428 5.401 40 0 CKABRM C[C@H](CC(C)(C)C)CP(=O)([O-])C[C@H](C)CC(C)(C)C ZINC000004521406 519100591 /nfs/dbraw/zinc/10/05/91/519100591.db2.gz QUXFOKCUIZCKGS-ZIAGYGMSSA-N -1 0 290.428 5.401 40 0 CKABRM CC(C)(C)c1cc(C(C)(C)C)c(C(=O)[O-])c(C(C)(C)C)c1 ZINC000004533187 169978536 /nfs/dbraw/zinc/97/85/36/169978536.db2.gz CAVNOUJHOZKWHP-UHFFFAOYSA-N -1 0 290.447 5.277 40 0 CKABRM CC[C@@H](C)CCCCCCCCCCCCCC(=O)[O-] ZINC000004556918 567858340 /nfs/dbraw/zinc/85/83/40/567858340.db2.gz MAFSBQRWNXDTRK-QGZVFWFLSA-N -1 0 284.484 6.188 40 0 CKABRM CC[C@H](C)CCCCCCCCCCCCCC(=O)[O-] ZINC000004556919 169983568 /nfs/dbraw/zinc/98/35/68/169983568.db2.gz MAFSBQRWNXDTRK-KRWDZBQOSA-N -1 0 284.484 6.188 40 0 CKABRM CC[C@@H](C)CCCCCCCCCCCC(=O)[O-] ZINC000004556944 567944357 /nfs/dbraw/zinc/94/43/57/567944357.db2.gz WWASUAHHCLARMF-OAHLLOKOSA-N -1 0 256.430 5.408 40 0 in-vitro CKABRM CC[C@H](C)CCCCCCCCCCCC(=O)[O-] ZINC000004556945 169983417 /nfs/dbraw/zinc/98/34/17/169983417.db2.gz WWASUAHHCLARMF-HNNXBMFYSA-N -1 0 256.430 5.408 40 0 biogenic,in-vitro CKABRM CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)[O-] ZINC000004726635 170006515 /nfs/dbraw/zinc/00/65/15/170006515.db2.gz CCPPLLJZDQAOHD-GJGKEFFFSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCCC(=O)[O-] ZINC000004726636 170006688 /nfs/dbraw/zinc/00/66/88/170006688.db2.gz CCPPLLJZDQAOHD-BTDPBSJTSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-] ZINC000004726637 170006477 /nfs/dbraw/zinc/00/64/77/170006477.db2.gz CCPPLLJZDQAOHD-RIDHJDLKSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM C[C@H](CC[C@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000004897221 326812825 /nfs/dbraw/zinc/81/28/25/326812825.db2.gz QBTIHZIVENIGSW-ILXRZTDVSA-N -1 0 284.484 5.612 40 0 CKABRM C[C@@H](CC[C@@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000004897222 567927247 /nfs/dbraw/zinc/92/72/47/567927247.db2.gz QBTIHZIVENIGSW-SOUVJXGZSA-N -1 0 284.484 5.612 40 0 CKABRM C[C@H](CC[C@@H](C(=O)[O-])[C@@H](C)CC(C)(C)C)CC(C)(C)C ZINC000004897223 326812851 /nfs/dbraw/zinc/81/28/51/326812851.db2.gz QBTIHZIVENIGSW-QLFBSQMISA-N -1 0 284.484 5.612 40 0 CKABRM CCCC/C=C/CCCCCCCCCCCC(=O)[O-] ZINC000005260607 170080756 /nfs/dbraw/zinc/08/07/56/170080756.db2.gz BDLLSHRIFPDGQB-AATRIKPKSA-N -1 0 282.468 6.109 40 0 endogenous,in-man CKABRM CCCC/C=C\CCCCCCCCCCCC(=O)[O-] ZINC000005260741 170080981 /nfs/dbraw/zinc/08/09/81/170080981.db2.gz BDLLSHRIFPDGQB-WAYWQWQTSA-N -1 0 282.468 6.109 40 0 in-vitro CKABRM CCCCC/C=C/C/C=C/C/C=C\CCCCC(=O)[O-] ZINC000005510392 170105804 /nfs/dbraw/zinc/10/58/04/170105804.db2.gz VZCCETWTMQHEPK-RNCOHGIQSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C/C[C@@H]1O[C@H]1CCCCCCCC(=O)[O-] ZINC000005510518 170105703 /nfs/dbraw/zinc/10/57/03/170105703.db2.gz FBUKMFOXMZRGRB-RRUDCUFVSA-N -1 0 296.451 5.096 40 0 CKABRM CC(C)(C)C1CCC(OC(=S)[N-]c2ccccc2)CC1 ZINC000006707989 170231197 /nfs/dbraw/zinc/23/11/97/170231197.db2.gz MNIVHFDMVMTBIP-UHFFFAOYSA-N -1 0 291.460 5.005 40 0 CKABRM CCCCCCC(=O)C/C=C\CCCCCCCC(=O)[O-] ZINC000008602874 170342593 /nfs/dbraw/zinc/34/25/93/170342593.db2.gz QHEOVCWNVASAFS-XFXZXTDPSA-N -1 0 296.451 5.288 40 0 CKABRM CCCCC/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)[O-] ZINC000008860472 170357580 /nfs/dbraw/zinc/35/75/80/170357580.db2.gz FBUKMFOXMZRGRB-XKJZPFPASA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCC/C=C\C[C@@H]1O[C@H]1CCCCCCCC(=O)[O-] ZINC000008860473 170357806 /nfs/dbraw/zinc/35/78/06/170357806.db2.gz FBUKMFOXMZRGRB-CJWPDFJNSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCC/C=C\C[C@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000008860474 170357598 /nfs/dbraw/zinc/35/75/98/170357598.db2.gz FBUKMFOXMZRGRB-GJWDQICYSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000008860475 170357773 /nfs/dbraw/zinc/35/77/73/170357773.db2.gz FBUKMFOXMZRGRB-SQGUUQMOSA-N -1 0 296.451 5.096 40 0 endogenous,in-man CKABRM CCCC/C=C/C=C/C=C/CCCCCCCC(=O)[O-] ZINC000012153304 566962384 /nfs/dbraw/zinc/96/23/84/566962384.db2.gz CUXYLFPMQMFGPL-SUTYWZMXSA-N -1 0 278.436 5.661 40 0 in-vitro CKABRM CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)[O-] ZINC000012496917 566962927 /nfs/dbraw/zinc/96/29/27/566962927.db2.gz JIWBIWFOSCKQMA-GFRMADBLSA-N -1 0 276.420 5.437 40 0 in-vivo CKABRM CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)[O-] ZINC000013406033 567865829 /nfs/dbraw/zinc/86/58/29/567865829.db2.gz HHZKKFXQEIBVEV-CXXUKANQSA-N -1 0 294.435 5.592 40 0 endogenous,in-man CKABRM O=C([O-])CCCC/C=C\CCCCCC[C@@H]1C=CCC1 ZINC000013429825 566961846 /nfs/dbraw/zinc/96/18/46/566961846.db2.gz XADKGDBMULSEAC-POKLJVKSSA-N -1 0 278.436 5.494 40 0 CKABRM O=C([O-])CCCC/C=C\CCCCCC[C@H]1C=CCC1 ZINC000013429827 566961891 /nfs/dbraw/zinc/96/18/91/566961891.db2.gz XADKGDBMULSEAC-MMTGSJLXSA-N -1 0 278.436 5.494 40 0 in-vitro CKABRM CCCCC/C=C/C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000013507526 570392469 /nfs/dbraw/zinc/39/24/69/570392469.db2.gz VZCCETWTMQHEPK-SAAUORLLSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C\C/C=C/CCCCCCCC(=O)[O-] ZINC000013508529 170557292 /nfs/dbraw/zinc/55/72/92/170557292.db2.gz OYHQOLUKZRVURQ-IXWMQOLASA-N -1 0 280.452 5.885 40 0 CKABRM CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000013508536 574413297 /nfs/dbraw/zinc/41/32/97/574413297.db2.gz DTOSIQBPPRVQHS-NSAMXNATSA-N -1 0 278.436 5.661 40 0 endogenous,in-man CKABRM CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)[O-] ZINC000013508540 574413305 /nfs/dbraw/zinc/41/33/05/574413305.db2.gz DTOSIQBPPRVQHS-KYNNUBNZSA-N -1 0 278.436 5.661 40 0 endogenous,in-man CKABRM CCCCC/C=C/C=C\CCCCCCCCC(=O)[O-] ZINC000013509300 570235350 /nfs/dbraw/zinc/23/53/50/570235350.db2.gz GKJZMAHZJGSBKD-MUIOLIGRSA-N -1 0 280.452 5.885 40 0 CKABRM CCCCC/C=C/C=C/CCCCCCCCC(=O)[O-] ZINC000013509302 560217849 /nfs/dbraw/zinc/21/78/49/560217849.db2.gz GKJZMAHZJGSBKD-BLHCBFLLSA-N -1 0 280.452 5.885 40 0 in-vitro CKABRM CCCCC[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)[O-] ZINC000013542849 170560191 /nfs/dbraw/zinc/56/01/91/170560191.db2.gz CCPPLLJZDQAOHD-MXDRFRHJSA-N -1 0 296.451 5.096 40 0 CKABRM CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)[O-] ZINC000013545749 567866464 /nfs/dbraw/zinc/86/64/64/567866464.db2.gz WBHHMMIMDMUBKC-GKUQOKNUSA-N -1 0 298.467 5.079 40 0 endogenous,in-man CKABRM CCCC/C=C\CCCCCCCCCC(=O)[O-] ZINC000013546050 567866474 /nfs/dbraw/zinc/86/64/74/567866474.db2.gz JGMYDQCXGIMHLL-WAYWQWQTSA-N -1 0 254.414 5.328 40 0 biogenic,in-vitro CKABRM CC/C=C/C/C=C/C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000013551728 329531534 /nfs/dbraw/zinc/53/15/34/329531534.db2.gz JIWBIWFOSCKQMA-VPQFRPKNSA-N -1 0 276.420 5.437 40 0 CKABRM C[C@H](CC(C)(C)C)C[P@](=O)([O-])C[C@@H](C)CC(C)(C)C ZINC000013829496 567892496 /nfs/dbraw/zinc/89/24/96/567892496.db2.gz QUXFOKCUIZCKGS-OKILXGFUSA-N -1 0 290.428 5.401 40 0 CKABRM CCCCCC[C@@H](C)CCCCCCCCC(=O)[O-] ZINC000014591993 570224804 /nfs/dbraw/zinc/22/48/04/570224804.db2.gz ITFOCFQAVPXNEV-MRXNPFEDSA-N -1 0 270.457 5.798 40 0 CKABRM CCCCCC[C@H](C)CCCCCCCCC(=O)[O-] ZINC000014591994 566962510 /nfs/dbraw/zinc/96/25/10/566962510.db2.gz ITFOCFQAVPXNEV-INIZCTEOSA-N -1 0 270.457 5.798 40 0 CKABRM CC[C@@H](C)CCCCCCCCCCCCCCC(=O)[O-] ZINC000014592563 170638555 /nfs/dbraw/zinc/63/85/55/170638555.db2.gz PCGKIWPTIJPQHI-GOSISDBHSA-N -1 0 298.511 6.579 40 0 endogenous,in-man CKABRM CC[C@H](C)CCCCCCCCCCCCCCC(=O)[O-] ZINC000014592564 566961982 /nfs/dbraw/zinc/96/19/82/566961982.db2.gz PCGKIWPTIJPQHI-SFHVURJKSA-N -1 0 298.511 6.579 40 0 endogenous,in-man CKABRM CCCCC/C=C\C=C\C=C\CCCCCCC(=O)[O-] ZINC000014616294 567869242 /nfs/dbraw/zinc/86/92/42/567869242.db2.gz DQGMPXYVZZCNDQ-KBPWROHVSA-N -1 0 278.436 5.661 40 0 endogenous,in-man CKABRM CCCCC/C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000015170088 170658484 /nfs/dbraw/zinc/65/84/84/170658484.db2.gz FBUKMFOXMZRGRB-NGXUEJOTSA-N -1 0 296.451 5.096 40 0 CKABRM CCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-] ZINC000016343346 567872583 /nfs/dbraw/zinc/87/25/83/567872583.db2.gz CUXYLFPMQMFGPL-BGDVVUGTSA-N -1 0 278.436 5.661 40 0 biogenic,in-vitro CKABRM CCCC/C=C\C=C/C=C\CCCCCCCC(=O)[O-] ZINC000017104590 566962257 /nfs/dbraw/zinc/96/22/57/566962257.db2.gz CUXYLFPMQMFGPL-YOZCVXGASA-N -1 0 278.436 5.661 40 0 CKABRM CCCC/C=C/C=C\C=C/CCCCCCCC(=O)[O-] ZINC000017104592 567032944 /nfs/dbraw/zinc/03/29/44/567032944.db2.gz CUXYLFPMQMFGPL-UICLQWDOSA-N -1 0 278.436 5.661 40 0 biogenic,in-vitro CKABRM O=C([O-])CCCC/C=C/CCCCCC[C@H]1C=CCC1 ZINC000017120436 527576767 /nfs/dbraw/zinc/57/67/67/527576767.db2.gz XADKGDBMULSEAC-WVMJFEGXSA-N -1 0 278.436 5.494 40 0 biogenic,in-vitro CKABRM CCCCCCC(=O)C/C=C/CCCCCCCC(=O)[O-] ZINC000017162843 567934622 /nfs/dbraw/zinc/93/46/22/567934622.db2.gz QHEOVCWNVASAFS-FMIVXFBMSA-N -1 0 296.451 5.288 40 0 CKABRM CCCCC[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)[O-] ZINC000028768460 567884104 /nfs/dbraw/zinc/88/41/04/567884104.db2.gz CCPPLLJZDQAOHD-BAMWUGHESA-N -1 0 296.451 5.096 40 0 CKABRM CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000030730621 567884845 /nfs/dbraw/zinc/88/48/45/567884845.db2.gz QWRJRLCIDLDGLM-GTTHPXIQSA-N -1 0 292.419 5.368 40 0 in-vitro CKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C\CSCC(=O)[O-] ZINC000031261613 567885314 /nfs/dbraw/zinc/88/53/14/567885314.db2.gz GNWWFEVBHYESNK-GNVOFHRKSA-N -1 0 296.476 5.223 40 0 CKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C\CSCC(=O)[O-] ZINC000031261617 567885290 /nfs/dbraw/zinc/88/52/90/567885290.db2.gz GNWWFEVBHYESNK-VGJYFWKZSA-N -1 0 296.476 5.223 40 0 CKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C/CSCC(=O)[O-] ZINC000031261621 567885269 /nfs/dbraw/zinc/88/52/69/567885269.db2.gz GNWWFEVBHYESNK-HEKJOVTRSA-N -1 0 296.476 5.223 40 0 CKABRM [S-]c1cc2c(c3ccccc13)Nc1ccccc1S2 ZINC000031750343 567885316 /nfs/dbraw/zinc/88/53/16/567885316.db2.gz GYMRIRBDPIBSFF-UHFFFAOYSA-N -1 0 281.405 5.337 40 0 CKABRM CC(C)(C)c1cc(C(C)(C)C)c([S-])c(C(C)(C)C)c1 ZINC000032266844 570310954 /nfs/dbraw/zinc/31/09/54/570310954.db2.gz USBODICZKVQDMW-UHFFFAOYSA-N -1 0 278.505 5.868 40 0 CKABRM CCCCC/C=C\C=C\C=C/CCCCCCC(=O)[O-] ZINC000033820306 567928094 /nfs/dbraw/zinc/92/80/94/567928094.db2.gz DQGMPXYVZZCNDQ-KDQYYBQISA-N -1 0 278.436 5.661 40 0 in-vitro CKABRM CCCCC/C=C/C=C/C=C/CCCCCCC(=O)[O-] ZINC000033820307 567886840 /nfs/dbraw/zinc/88/68/40/567886840.db2.gz DQGMPXYVZZCNDQ-OBWVEWQSSA-N -1 0 278.436 5.661 40 0 CKABRM CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-] ZINC000033820318 566962045 /nfs/dbraw/zinc/96/20/45/566962045.db2.gz IJTNSXPMYKJZPR-BYFNFPHLSA-N -1 0 276.420 5.437 40 0 in-vitro CKABRM CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)[O-] ZINC000033822146 574414100 /nfs/dbraw/zinc/41/41/00/574414100.db2.gz DTOSIQBPPRVQHS-BXPSWRNBSA-N -1 0 278.436 5.661 40 0 endogenous,in-man CKABRM CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000033833249 567887124 /nfs/dbraw/zinc/88/71/24/567887124.db2.gz IJTNSXPMYKJZPR-DMIMTURISA-N -1 0 276.420 5.437 40 0 biogenic,in-vitro CKABRM CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)[O-] ZINC000033838851 171822089 /nfs/dbraw/zinc/82/20/89/171822089.db2.gz VZCCETWTMQHEPK-YHTMAJSVSA-N -1 0 278.436 5.661 40 0 CKABRM CCCC[C@@H](CC)C[P@](=O)([O-])C[C@@H](CC)CCCC ZINC000034109998 570350896 /nfs/dbraw/zinc/35/08/96/570350896.db2.gz KZIUWSQALWALJH-IYBDPMFKSA-N -1 0 290.428 5.690 40 0 CKABRM CCCC[C@H](CC)CP(=O)([O-])C[C@@H](CC)CCCC ZINC000034110000 517570900 /nfs/dbraw/zinc/57/09/00/517570900.db2.gz KZIUWSQALWALJH-HOTGVXAUSA-N -1 0 290.428 5.690 40 0 CKABRM CCCC[C@@H](CC)CP(=O)([O-])C[C@H](CC)CCCC ZINC000034110001 570350945 /nfs/dbraw/zinc/35/09/45/570350945.db2.gz KZIUWSQALWALJH-HZPDHXFCSA-N -1 0 290.428 5.690 40 0 CKABRM CC(C)CCCCCC/C=C\CCCCC(=O)[O-] ZINC000036431225 560086643 /nfs/dbraw/zinc/08/66/43/560086643.db2.gz PLEXOMFVUZNSTQ-XQRVVYSFSA-N -1 0 254.414 5.184 40 0 biogenic,in-vitro CKABRM CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)[O-] ZINC000038816279 174156632 /nfs/dbraw/zinc/15/66/32/174156632.db2.gz HXQHFNIKBKZGRP-OXXZWVFOSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC1(C(=O)[O-])CCC(C2CCCCC2)CC1 ZINC000039953674 174177819 /nfs/dbraw/zinc/17/78/19/174177819.db2.gz XBTQDFGFXQPXAQ-UHFFFAOYSA-N -1 0 266.425 5.018 40 0 CKABRM CCCCCC1(C(=O)[O-])CCC(C2CCCCC2)CC1 ZINC000039953675 174177563 /nfs/dbraw/zinc/17/75/63/174177563.db2.gz RIRTZENMYZJOBZ-UHFFFAOYSA-N -1 0 280.452 5.408 40 0 CKABRM CCCC/C=C/O/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000059211669 567896165 /nfs/dbraw/zinc/89/61/65/567896165.db2.gz NQNHRHWFZHFAAH-XSWVPMOFSA-N -1 0 294.435 5.592 40 0 in-vitro CKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C\CCC(=O)[S-] ZINC000059858667 567896787 /nfs/dbraw/zinc/89/67/87/567896787.db2.gz MRWIWHXMSXPOJL-HDVIWIBHSA-N -1 0 280.477 5.642 40 0 CKABRM CCCC/C=C/C=C/CCCCCCCCCC(=O)[O-] ZINC000064219870 567897916 /nfs/dbraw/zinc/89/79/16/567897916.db2.gz JGFMXQLVWUGIPI-BSWSSELBSA-N -1 0 280.452 5.885 40 0 CKABRM CCCC/C=C\C=C\C=C\CCCCCCCC(=O)[O-] ZINC000064219873 567897932 /nfs/dbraw/zinc/89/79/32/567897932.db2.gz CUXYLFPMQMFGPL-WJTNUVGISA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-] ZINC000064219875 567898126 /nfs/dbraw/zinc/89/81/26/567898126.db2.gz JYQOUGMXXGSUEX-QNEBEIHSSA-N -1 0 292.463 6.051 40 0 CKABRM CCCCC/C=C\C=C\[C@H](C)CCCCCCCC(=O)[O-] ZINC000064858265 567898328 /nfs/dbraw/zinc/89/83/28/567898328.db2.gz JBLCOOVTLKRPME-GJHUJFKISA-N -1 0 294.479 6.131 40 0 in-vitro CKABRM CCCCCc1ccc(CCCCCCCCC(=O)[O-])o1 ZINC000071404723 176155332 /nfs/dbraw/zinc/15/53/32/176155332.db2.gz BJTONYHCPUUWFX-UHFFFAOYSA-N -1 0 294.435 5.370 40 0 CKABRM C/C=C/CC/C=C\C=C\O/C=C/CCCCCCC(=O)[O-] ZINC000071404743 176155112 /nfs/dbraw/zinc/15/51/12/176155112.db2.gz VSGWKDIZJHYQMK-WZSBRSRJSA-N -1 0 292.419 5.368 40 0 CKABRM CC/C=C\C/C=C(/C)C/C=C\CCCCCC(=O)[O-] ZINC000071404810 176155120 /nfs/dbraw/zinc/15/51/20/176155120.db2.gz PEYGRAXATPSHBM-GYBPYTCGSA-N -1 0 264.409 5.270 40 0 CKABRM CC[C@@H](C)CCCCC/C=C\CCCCC(=O)[O-] ZINC000072319903 567893873 /nfs/dbraw/zinc/89/38/73/567893873.db2.gz CNPSIKXHAXESJA-ZDTYVGOBSA-N -1 0 254.414 5.184 40 0 biogenic,in-vitro CKABRM CC[C@H](C)CCCCC/C=C\CCCCC(=O)[O-] ZINC000072319904 567893811 /nfs/dbraw/zinc/89/38/11/567893811.db2.gz CNPSIKXHAXESJA-VOKGJARPSA-N -1 0 254.414 5.184 40 0 biogenic,in-vitro CKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C\CCC(=O)[S-] ZINC000083259482 178375918 /nfs/dbraw/zinc/37/59/18/178375918.db2.gz MRWIWHXMSXPOJL-CYRKZOTCSA-N -1 0 280.477 5.642 40 0 CKABRM CC(C)=CCC/C(C)=C\CC/C(C)=C/CCC(=O)[S-] ZINC000083259485 178375874 /nfs/dbraw/zinc/37/58/74/178375874.db2.gz MRWIWHXMSXPOJL-RWIOWDNPSA-N -1 0 280.477 5.642 40 0 CKABRM CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)[S-] ZINC000083259487 178375966 /nfs/dbraw/zinc/37/59/66/178375966.db2.gz MRWIWHXMSXPOJL-NCZFFCEISA-N -1 0 280.477 5.642 40 0 CKABRM CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000096024511 567909902 /nfs/dbraw/zinc/90/99/02/567909902.db2.gz FUFAUPPSWATCTQ-JLNKQSITSA-N -1 0 288.431 5.603 40 0 in-vitro CKABRM CCCCCC1CCC([C@H]2CC[C@H](C(=O)[O-])CC2)CC1 ZINC000100007965 567911930 /nfs/dbraw/zinc/91/19/30/567911930.db2.gz VRPANQODGRNWRV-UCUFBTAOSA-N -1 0 280.452 5.264 40 0 CKABRM CCC[C@@]1(C)CC[C@](C)(c2ccc(C(=O)[O-])cc2)CC1 ZINC000100074446 567912156 /nfs/dbraw/zinc/91/21/56/567912156.db2.gz QEIYUOQNFRALHI-HDICACEKSA-N -1 0 274.404 5.023 40 0 CKABRM C[C@H](CC[C@H](C(=O)[O-])[C@H](C)CC(C)(C)C)CC(C)(C)C ZINC000100960036 567217424 /nfs/dbraw/zinc/21/74/24/567217424.db2.gz QBTIHZIVENIGSW-KFWWJZLASA-N -1 0 284.484 5.612 40 0 CKABRM C[C@H](CC[C@@H](C(=O)[O-])[C@H](C)CC(C)(C)C)CC(C)(C)C ZINC000100960043 567217601 /nfs/dbraw/zinc/21/76/01/567217601.db2.gz QBTIHZIVENIGSW-RBSFLKMASA-N -1 0 284.484 5.612 40 0 CKABRM C/C(=C/c1ccc(C(=O)[O-])cc1)c1ccc(C(C)C)s1 ZINC000111387495 567084162 /nfs/dbraw/zinc/08/41/62/567084162.db2.gz GDDUESKGWJTHLR-BENRWUELSA-N -1 0 286.396 5.130 40 0 CKABRM C#CCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000138699068 567002216 /nfs/dbraw/zinc/00/22/16/567002216.db2.gz WPOFIMJJIQUNRW-HZJYTTRNSA-N -1 0 276.420 5.108 40 0 in-vitro CKABRM CCCCC/C=C/C/C=C\C/C=C/CCCCC(=O)[O-] ZINC000149682752 570338565 /nfs/dbraw/zinc/33/85/65/570338565.db2.gz VZCCETWTMQHEPK-FATBIOMTSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C/C/C=C\CCC/C=C\CCC(=O)[O-] ZINC000216063597 570304898 /nfs/dbraw/zinc/30/48/98/570304898.db2.gz GBYGJIRFNOSAQJ-ZALYPESPSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C/C/C=C/CCC/C=C\CCC(=O)[O-] ZINC000216063693 570304957 /nfs/dbraw/zinc/30/49/57/570304957.db2.gz GBYGJIRFNOSAQJ-OLSATILNSA-N -1 0 278.436 5.661 40 0 CKABRM CCC[C@@]1(C)CC[C@](C)(c2ccc(C(=O)[O-])cc2)CC1 ZINC000253608564 334440247 /nfs/dbraw/zinc/44/02/47/334440247.db2.gz QEIYUOQNFRALHI-IYARVYRRSA-N -1 0 274.404 5.023 40 0 CKABRM CC/C=C/C/C=C/C/C=C\C/C=C/CCCCC(=O)[O-] ZINC000255221111 567099068 /nfs/dbraw/zinc/09/90/68/567099068.db2.gz JIWBIWFOSCKQMA-UMCGANGBSA-N -1 0 276.420 5.437 40 0 CKABRM CCCCC/C=C/C/C=C\CCC/C=C/CCC(=O)[O-] ZINC000299888346 200881512 /nfs/dbraw/zinc/88/15/12/200881512.db2.gz GBYGJIRFNOSAQJ-BAFMBRFOSA-N -1 0 278.436 5.661 40 0 CKABRM CCCCC/C=C/C/C=C/CCC/C=C/CCC(=O)[O-] ZINC000299888347 567939160 /nfs/dbraw/zinc/93/91/60/567939160.db2.gz GBYGJIRFNOSAQJ-XPGKWADHSA-N -1 0 278.436 5.661 40 0 CKABRM CC(/C=C/C=C/C=C/C1=C(C)CCCC1(C)C)=C/C(=O)[O-] ZINC000584578329 566933026 /nfs/dbraw/zinc/93/30/26/566933026.db2.gz QDQFBGFJDHGOSE-NRYWUBGHSA-N -1 0 286.415 5.213 40 0 CKABRM