smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1[O-] ZINC000095913358 291396500 /nfs/dbraw/zinc/39/65/00/291396500.db2.gz MQPMNFVAMNKAHK-JIPXPUAJSA-N -1 1 444.612 5.899 1 30 biogenic,in-vitro IKEFMM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C([O-])=C(C(=O)CCC(C)C)C1=O ZINC000095913358 291396501 /nfs/dbraw/zinc/39/65/01/291396501.db2.gz MQPMNFVAMNKAHK-JIPXPUAJSA-N -1 1 444.612 5.899 1 30 biogenic,in-vitro IKEFMM COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1O)C[C@H](CC=C(C)C)C(C)(C)O2 ZINC000013416226 562986011 /nfs/dbraw/zinc/98/60/11/562986011.db2.gz JJMWPCIGAITBBF-YRYLYKBFSA-N -1 1 438.520 5.394 1 30 IKEFMM O=C([O-])c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 ZINC000013761562 563005308 /nfs/dbraw/zinc/00/53/08/563005308.db2.gz POSBEAIEWFUXQK-NTUHNPAUSA-N -1 1 425.440 5.114 1 30 IKEFMM O=C1O[C@@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1SCCc1ccccc1 ZINC000013766498 563005673 /nfs/dbraw/zinc/00/56/73/563005673.db2.gz XOJSRECRYUOMER-HHHXNRCGSA-N -1 1 430.569 6.207 1 30 IKEFMM Cc1c(=O)[n-]c(SCc2ccc(C#N)cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000028862826 563066919 /nfs/dbraw/zinc/06/69/19/563066919.db2.gz FGYCCQZBWBFBCS-GFCCVEGCSA-N -1 1 430.360 5.701 1 30 IKEFMM COc1ccc(C#CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862994 563067018 /nfs/dbraw/zinc/06/70/18/563067018.db2.gz RCMZTEFBRMCIIV-UHFFFAOYSA-N -1 1 445.371 5.128 1 30 IKEFMM CCc1c(=O)[n-]c(SC/C=C/c2ccc(C#N)cc2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028862990 563067103 /nfs/dbraw/zinc/06/71/03/563067103.db2.gz HUGILHWBPILREC-NFAHFFEMSA-N -1 1 437.515 5.439 1 30 IKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N ZINC000029253273 563077403 /nfs/dbraw/zinc/07/74/03/563077403.db2.gz ORDVXSHNZUBPPR-VWLOTQADSA-N -1 1 441.593 5.780 1 30 IKEFMM CCCCN(Cc1cccc(F)c1O)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946702 563088608 /nfs/dbraw/zinc/08/86/08/563088608.db2.gz UKJHXWDCHRPIEJ-UHFFFAOYSA-N -1 1 439.371 5.650 1 30 IKEFMM CCCCCCCCc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222835 563092224 /nfs/dbraw/zinc/09/22/24/563092224.db2.gz FVIZKUBRULQSFX-UHFFFAOYSA-N -1 1 442.508 5.497 1 30 IKEFMM CCCCCCCCN(C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036330853 563092943 /nfs/dbraw/zinc/09/29/43/563092943.db2.gz HBZXCNUCTKUOJF-UHFFFAOYSA-N -1 1 425.639 5.592 1 30 IKEFMM CCC[C@@]1(Cc2cccc3ccccc32)CC([O-])=C(Sc2ccccc2CC)C(=O)O1 ZINC000038149509 563096473 /nfs/dbraw/zinc/09/64/73/563096473.db2.gz CVAWNUUBSWFOOK-HHHXNRCGSA-N -1 1 432.585 6.992 1 30 IKEFMM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C1=O ZINC000040414078 563102052 /nfs/dbraw/zinc/10/20/52/563102052.db2.gz UFNSPVPZCKZBHN-IBVKSMDESA-N -1 1 430.585 5.509 1 30 IKEFMM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-] ZINC000040414078 563102054 /nfs/dbraw/zinc/10/20/54/563102054.db2.gz UFNSPVPZCKZBHN-IBVKSMDESA-N -1 1 430.585 5.509 1 30 IKEFMM CCCCCCCCCCCCCCC[P@](=O)([O-])O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043356567 563120123 /nfs/dbraw/zinc/12/01/23/563120123.db2.gz MUHCFQDKSQLITD-OAQYLSRUSA-O -1 1 436.594 5.829 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](F)[P@](=O)([O-])O)OC ZINC000043481932 563120543 /nfs/dbraw/zinc/12/05/43/563120543.db2.gz AXYAECHUOCJWMS-PMACEKPBSA-N -1 1 440.533 5.889 1 30 IKEFMM CC[C@H](C)C([O-])=C1C(=O)C(C)=C2O[C@@H]([C@@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C1=O ZINC000072179080 563166459 /nfs/dbraw/zinc/16/64/59/563166459.db2.gz GKXZMMSWIIFNIR-SZYNBRQFSA-N -1 1 444.612 5.899 1 30 IKEFMM CC[C@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H]([C@@](C)(O)CCC=C(C)C)OC2=C(C)C1=O ZINC000072179080 563166460 /nfs/dbraw/zinc/16/64/60/563166460.db2.gz GKXZMMSWIIFNIR-SZYNBRQFSA-N -1 1 444.612 5.899 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(C)=O)CO[P@H](=O)[O-] ZINC000073316553 563172489 /nfs/dbraw/zinc/17/24/89/563172489.db2.gz AGDJKQLNTZTJGK-FQEVSTJZSA-N -1 1 436.526 5.341 1 30 IKEFMM O=C1C(=O)C([C@@H](Sc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc21 ZINC000095593928 563190859 /nfs/dbraw/zinc/19/08/59/563190859.db2.gz ZWROSILJQJXHDT-QHCPKHFHSA-N -1 1 435.432 5.459 1 30 IKEFMM Cc1ccc(S[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000095594192 563190952 /nfs/dbraw/zinc/19/09/52/563190952.db2.gz LOHBSYDRRCTVLD-DEOSSOPVSA-N -1 1 431.469 5.628 1 30 IKEFMM CCCCCCCCCCCC(=O)NCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000095596136 563191452 /nfs/dbraw/zinc/19/14/52/563191452.db2.gz BCJOKNMJJSKICX-UHFFFAOYSA-N -1 1 441.612 6.331 1 30 IKEFMM O=C1OC(c2ccccc2)(c2ccccc2)CC([O-])=C1Sc1ccccc1C1CCCC1 ZINC000101320069 581101601 /nfs/dbraw/zinc/10/16/01/581101601.db2.gz SBFDACRAMQQLFR-UHFFFAOYSA-N -1 1 442.580 7.097 1 30 IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(N)=O)(c2ccccc2)OC1=O ZINC000027845761 563047261 /nfs/dbraw/zinc/04/72/61/563047261.db2.gz FLWNJUFVMJEULB-RUZDIDTESA-N -1 1 439.577 5.560 1 30 IKEFMM CC(C)(COC(=O)c1ccc2ccccc2c1O)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000028458360 563054875 /nfs/dbraw/zinc/05/48/75/563054875.db2.gz OLVDBSZOYJNEOZ-UHFFFAOYSA-N -1 1 430.456 5.010 1 30 IKEFMM CCCCCCCCOc1c([O-])c2c(=O)cc(-c3ccc(O)c(O)c3)oc2cc1OC ZINC000036241687 563092296 /nfs/dbraw/zinc/09/22/96/563092296.db2.gz OUYQJEBJDOVDIU-UHFFFAOYSA-N -1 1 428.481 5.325 1 30 IKEFMM CCCCCCCCCCCSC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349778 563093228 /nfs/dbraw/zinc/09/32/28/563093228.db2.gz VWCGMAGYNUONGK-UHFFFAOYSA-N -1 1 435.674 8.406 1 30 IKEFMM CCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000038142609 563096107 /nfs/dbraw/zinc/09/61/07/563096107.db2.gz WLYVFAOLHPVBSD-QFIPXVFZSA-N -1 1 449.555 5.258 1 30 IKEFMM CCC[C@]1(Cc2cccc3ccccc32)CC([O-])=C(Sc2ccccc2CC)C(=O)O1 ZINC000038149508 563096470 /nfs/dbraw/zinc/09/64/70/563096470.db2.gz CVAWNUUBSWFOOK-MHZLTWQESA-N -1 1 432.585 6.992 1 30 IKEFMM C=C1CCC[C@H]2[C@](C)(CC3=C([O-])C(NCCc4ccccc4)=CC(=O)C3=O)[C@@H](C)CC[C@@]12C ZINC000038733586 563098237 /nfs/dbraw/zinc/09/82/37/563098237.db2.gz CVUGQYANPDQHFV-DAORKYKSSA-N -1 1 447.619 5.855 1 30 IKEFMM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C1=O ZINC000040414075 563102021 /nfs/dbraw/zinc/10/20/21/563102021.db2.gz UFNSPVPZCKZBHN-FQRUVTKNSA-N -1 1 430.585 5.509 1 30 IKEFMM CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-] ZINC000040414075 563102022 /nfs/dbraw/zinc/10/20/22/563102022.db2.gz UFNSPVPZCKZBHN-FQRUVTKNSA-N -1 1 430.585 5.509 1 30 IKEFMM CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C1=O ZINC000040414084 563102059 /nfs/dbraw/zinc/10/20/59/563102059.db2.gz UFNSPVPZCKZBHN-FNZWTVRRSA-N -1 1 430.585 5.509 1 30 IKEFMM CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-] ZINC000040414084 563102061 /nfs/dbraw/zinc/10/20/61/563102061.db2.gz UFNSPVPZCKZBHN-FNZWTVRRSA-N -1 1 430.585 5.509 1 30 IKEFMM CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])CC ZINC000043323425 563120039 /nfs/dbraw/zinc/12/00/39/563120039.db2.gz VDGFZFODLRHEKG-FQEVSTJZSA-N -1 1 441.615 5.607 1 30 IKEFMM CCCCCCCCCCCCCCC[P@](=O)([O-])N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043352747 563120131 /nfs/dbraw/zinc/12/01/31/563120131.db2.gz GWCZBCXTORQLNW-OAQYLSRUSA-O -1 1 435.610 5.402 1 30 IKEFMM CCCCCCCCCCCCCCC[P@](=O)([O-])N[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043352745 563120141 /nfs/dbraw/zinc/12/01/41/563120141.db2.gz GWCZBCXTORQLNW-NRFANRHFSA-O -1 1 435.610 5.402 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](F)[P@](=O)([O-])O ZINC000043481842 563120505 /nfs/dbraw/zinc/12/05/05/563120505.db2.gz XNYDYIXHIQHKEW-RBUKOAKNSA-N -1 1 426.506 5.235 1 30 IKEFMM CCCCCCCCCCCCCCC[P@](=O)([O-])O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000043860458 563121384 /nfs/dbraw/zinc/12/13/84/563121384.db2.gz MUHCFQDKSQLITD-NRFANRHFSA-O -1 1 436.594 5.829 1 30 IKEFMM Cc1cccc(S[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)c1 ZINC000095597218 563191821 /nfs/dbraw/zinc/19/18/21/563191821.db2.gz IRNJHPZGLPFAHN-DEOSSOPVSA-N -1 1 431.469 5.628 1 30 IKEFMM C=C1CCCC(C)(C)[C@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c1=O ZINC000014825117 291394622 /nfs/dbraw/zinc/39/46/22/291394622.db2.gz ROCKAKPPZWGROR-KRWDZBQOSA-N -1 1 436.504 5.510 1 30 biogenic,in-vitro IKEFMM C=CC[C@@H]1Oc2c(Br)cc([O-])c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493657 562990939 /nfs/dbraw/zinc/99/09/39/562990939.db2.gz VKYPRKNSJRILPH-INIZCTEOSA-N -1 1 446.772 7.092 1 30 IKEFMM O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000013887478 563013754 /nfs/dbraw/zinc/01/37/54/563013754.db2.gz RVDDWJUTQXPSOJ-USXRGHEGSA-N -1 1 443.524 5.056 1 30 IKEFMM CCCCCCCCCCCCCCO[P@](=O)([O-])O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000014277743 563014434 /nfs/dbraw/zinc/01/44/34/563014434.db2.gz HSNUXANXVHLGQT-HXUWFJFHSA-O -1 1 438.566 5.371 1 30 IKEFMM CCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263384 563014454 /nfs/dbraw/zinc/01/44/54/563014454.db2.gz KIYOCCXOZZANBO-NRFANRHFSA-N -1 1 433.633 8.078 1 30 IKEFMM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]C(=S)Nc1ccc(Cl)cc1 ZINC000026381140 563031482 /nfs/dbraw/zinc/03/14/82/563031482.db2.gz PYSPTJKHCCVJOC-UHFFFAOYSA-N -1 1 431.391 5.603 1 30 IKEFMM CCC[C@@]1(Cc2cccc3ccccc32)CC([O-])=C(Sc2cc(C)ccc2C)C(=O)O1 ZINC000028466867 563055374 /nfs/dbraw/zinc/05/53/74/563055374.db2.gz ZFRCOJYVABAXIU-HHHXNRCGSA-N -1 1 432.585 7.047 1 30 IKEFMM Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c1 ZINC000028477112 563055829 /nfs/dbraw/zinc/05/58/29/563055829.db2.gz ABXKNNGMEKVIBB-MHZLTWQESA-N -1 1 438.633 7.129 1 30 IKEFMM CC(C)C1=NC/C(=N\OC(C)(C)C)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028567964 563058330 /nfs/dbraw/zinc/05/83/30/563058330.db2.gz JMNCREQOIQRSKF-MZJWZYIUSA-N -1 1 439.400 5.002 1 30 IKEFMM O=C1c2[n-]c(-c3ccccc3)nc2C(=O)C(Sc2ccc(Br)cc2)=C1Cl ZINC000029048492 563072919 /nfs/dbraw/zinc/07/29/19/563072919.db2.gz WBPYCYGFLXAMFT-UHFFFAOYSA-N -1 1 445.725 5.461 1 30 IKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N ZINC000029253278 563077376 /nfs/dbraw/zinc/07/73/76/563077376.db2.gz ORDVXSHNZUBPPR-RUZDIDTESA-N -1 1 441.593 5.780 1 30 IKEFMM Cc1cc(SC2=C([O-])C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O ZINC000029307991 563077497 /nfs/dbraw/zinc/07/74/97/563077497.db2.gz OHYPFBLPNVOASU-RUZDIDTESA-N -1 1 442.577 5.904 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@@H](F)[P@](=O)([O-])O ZINC000043481817 563120514 /nfs/dbraw/zinc/12/05/14/563120514.db2.gz XNYDYIXHIQHKEW-MOPGFXCFSA-N -1 1 426.506 5.235 1 30 IKEFMM O=C(C=Cc1ccccc1Cc1ccccc1)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029489693 563081516 /nfs/dbraw/zinc/08/15/16/563081516.db2.gz FCGJQYISCVKYPM-ZXYASIKESA-N -1 1 427.525 5.068 1 30 IKEFMM O=C(C=Cc1ccccc1Cc1ccccc1)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029489690 563081547 /nfs/dbraw/zinc/08/15/47/563081547.db2.gz FCGJQYISCVKYPM-DKUDOZJNSA-N -1 1 427.525 5.068 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)[P@](=O)([O-])O ZINC000043481839 563120566 /nfs/dbraw/zinc/12/05/66/563120566.db2.gz XNYDYIXHIQHKEW-OALUTQOASA-N -1 1 426.506 5.235 1 30 IKEFMM COc1ccc(-c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)cn1 ZINC000053313027 563142080 /nfs/dbraw/zinc/14/20/80/563142080.db2.gz YWBCSPXHHZSLKR-UHFFFAOYSA-N -1 1 427.508 5.198 1 30 IKEFMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000066073676 563157198 /nfs/dbraw/zinc/15/71/98/563157198.db2.gz RKQWYTCBNBITFM-IUXPMGMMSA-N -1 1 434.395 5.092 1 30 IKEFMM COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 ZINC000066252424 563160186 /nfs/dbraw/zinc/16/01/86/563160186.db2.gz KLXIWLMHFIHGCI-WLRTZDKTSA-N -1 1 442.471 5.234 1 30 IKEFMM O=C1C(=O)C([C@H](Sc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc21 ZINC000095593927 563190894 /nfs/dbraw/zinc/19/08/94/563190894.db2.gz ZWROSILJQJXHDT-HSZRJFAPSA-N -1 1 435.432 5.459 1 30 IKEFMM Cc1ccccc1S[C@H](c1ccc([N+](=O)[O-])cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000095598166 563192081 /nfs/dbraw/zinc/19/20/81/563192081.db2.gz UZWMXNMSLSHUDJ-XMMPIXPASA-N -1 1 431.469 5.628 1 30 IKEFMM Cc1ccc(C(C)(C)C)c(SC2=C([O-])CC(c3ccccc3)(c3ccccc3)OC2=O)c1 ZINC000101291994 581092536 /nfs/dbraw/zinc/09/25/36/581092536.db2.gz ARMHBFGWFWBOKK-UHFFFAOYSA-N -1 1 444.596 7.045 1 30 IKEFMM C=C(C)[C@@H](O)CCc1cc(C(=O)/C=C/c2ccc(O)c(CC/C(C)=C/C)c2)c([O-])cc1O ZINC000095485992 291394171 /nfs/dbraw/zinc/39/41/71/291394171.db2.gz BRRHACVRCUYDLI-CMVNNEBQSA-N -1 1 436.548 5.468 1 30 biogenic,in-vitro IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(N)=O)(c2ccccc2)OC1=O ZINC000005963434 562945560 /nfs/dbraw/zinc/94/55/60/562945560.db2.gz AMZQDBGCBMILLG-XMMPIXPASA-N -1 1 425.550 5.170 1 30 IKEFMM C=CC[C@H]1Oc2c(Br)cc([O-])c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493656 562990918 /nfs/dbraw/zinc/99/09/18/562990918.db2.gz VKYPRKNSJRILPH-MRXNPFEDSA-N -1 1 446.772 7.092 1 30 IKEFMM CN(C[C@@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1)c1ccccc1 ZINC000013766529 563005694 /nfs/dbraw/zinc/00/56/94/563005694.db2.gz LUPFXUHQJYBLNE-HHHXNRCGSA-N -1 1 445.584 5.711 1 30 IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@](CCc2ccccc2)(c2ccccc2)OC1=O ZINC000027207557 563040900 /nfs/dbraw/zinc/04/09/00/563040900.db2.gz HLRRGLREOQOOKF-MUUNZHRXSA-N -1 1 444.596 7.147 1 30 IKEFMM CCc1ccccc1SC1=C([O-])C[C@](COc2ccccc2)(c2ccccc2)OC1=O ZINC000028470900 563055535 /nfs/dbraw/zinc/05/55/35/563055535.db2.gz PGRBADBRACMLMC-SANMLTNESA-N -1 1 432.541 6.032 1 30 IKEFMM CCc1ccccc1SC1=C([O-])C[C@@](COc2ccccc2)(c2ccccc2)OC1=O ZINC000028470904 563055575 /nfs/dbraw/zinc/05/55/75/563055575.db2.gz PGRBADBRACMLMC-AREMUKBSSA-N -1 1 432.541 6.032 1 30 IKEFMM Cc1c(=O)[n-]c(SCc2ccc(C#N)cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl ZINC000028862828 563066954 /nfs/dbraw/zinc/06/69/54/563066954.db2.gz FGYCCQZBWBFBCS-LBPRGKRZSA-N -1 1 430.360 5.701 1 30 IKEFMM NC(=O)c1cc(-c2csc(N=NCc3cc(Cl)cc(Cl)c3Cl)n2)ccc1[O-] ZINC000040393699 563100308 /nfs/dbraw/zinc/10/03/08/563100308.db2.gz LAWXIWFJDWMTMU-GEVRCRHISA-N -1 1 441.727 5.021 1 30 IKEFMM O=C1c2ccccc2C(=O)C(Cc2ccc(OCCOc3ccc4c(c3)CCC4)cc2)=C1[O-] ZINC000040937924 563113078 /nfs/dbraw/zinc/11/30/78/563113078.db2.gz QLMRKIFXVNEBHQ-UHFFFAOYSA-N -1 1 440.495 5.067 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@H](F)[P@](=O)([O-])O)OC ZINC000043481935 563120508 /nfs/dbraw/zinc/12/05/08/563120508.db2.gz AXYAECHUOCJWMS-VQTJNVASSA-N -1 1 440.533 5.889 1 30 IKEFMM CCCCCCCCCC(=O)c1ccc([O-])c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000043781320 563121258 /nfs/dbraw/zinc/12/12/58/563121258.db2.gz QBOYJNHVJAUQKN-UHFFFAOYSA-N -1 1 432.486 7.278 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)C[P@](=O)([O-])O)C(C)C ZINC000044181409 563121743 /nfs/dbraw/zinc/12/17/43/563121743.db2.gz KYBOKOBAWFVZHS-QFIPXVFZSA-N -1 1 433.570 5.355 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](O)C[P@](=O)([O-])O ZINC000044246995 563121817 /nfs/dbraw/zinc/12/18/17/563121817.db2.gz PESBXGCWDQFQCR-FCHUYYIVSA-N -1 1 449.613 5.537 1 30 IKEFMM CCCCCCCCCC(=O)S[C@H](COCCC(C)(C)C)CO[P@](=O)([O-])OC ZINC000044265030 563121823 /nfs/dbraw/zinc/12/18/23/563121823.db2.gz KCVLFSPACACCCL-GOSISDBHSA-N -1 1 440.583 5.972 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@H](O)C[P@](=O)([O-])O ZINC000044247131 563121834 /nfs/dbraw/zinc/12/18/34/563121834.db2.gz RTUKNWBCTSYVKX-IRLDBZIGSA-N -1 1 435.586 5.147 1 30 IKEFMM CCCCCCCCCNC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049757444 563139237 /nfs/dbraw/zinc/13/92/37/563139237.db2.gz BISFZYVCWGSOEQ-UHFFFAOYSA-N -1 1 437.536 5.411 1 30 IKEFMM CCCCCCCCCNC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049757444 563139238 /nfs/dbraw/zinc/13/92/38/563139238.db2.gz BISFZYVCWGSOEQ-UHFFFAOYSA-N -1 1 437.536 5.411 1 30 IKEFMM CCCCCCCCCOC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000049762921 563139335 /nfs/dbraw/zinc/13/93/35/563139335.db2.gz NTHHJNPNFHMTQC-UHFFFAOYSA-N -1 1 438.520 5.838 1 30 IKEFMM CCCCCCCCCOC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000049762921 563139336 /nfs/dbraw/zinc/13/93/36/563139336.db2.gz NTHHJNPNFHMTQC-UHFFFAOYSA-N -1 1 438.520 5.838 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@H](=O)[O-] ZINC000073316557 563172503 /nfs/dbraw/zinc/17/25/03/563172503.db2.gz AGDJKQLNTZTJGK-HXUWFJFHSA-N -1 1 436.526 5.341 1 30 IKEFMM N#Cc1cc(S(=O)(=O)[N-]c2ncccc2F)ccc1Oc1ccccc1-c1ccccc1 ZINC000095580818 563187378 /nfs/dbraw/zinc/18/73/78/563187378.db2.gz WXUQKLJNZHEYRV-UHFFFAOYSA-N -1 1 445.475 5.352 1 30 IKEFMM COc1ccc(S[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000095593854 563190798 /nfs/dbraw/zinc/19/07/98/563190798.db2.gz IUPGEEACJMDXAO-DEOSSOPVSA-N -1 1 447.468 5.328 1 30 IKEFMM CC1(C)CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCCCC3)n2)CC(C)(C)O1 ZINC000096168478 563195290 /nfs/dbraw/zinc/19/52/90/563195290.db2.gz HHNLZUJUHWLYCI-UHFFFAOYSA-N -1 1 433.556 5.337 1 30 IKEFMM O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000003933938 562939446 /nfs/dbraw/zinc/93/94/46/562939446.db2.gz RVDDWJUTQXPSOJ-RLMNYEENSA-N -1 1 443.524 5.056 1 30 IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(N)=O)(c2ccccc2)OC1=O ZINC000005963436 562945534 /nfs/dbraw/zinc/94/55/34/562945534.db2.gz AMZQDBGCBMILLG-DEOSSOPVSA-N -1 1 425.550 5.170 1 30 IKEFMM O=C([O-])c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1 ZINC000013761585 563005319 /nfs/dbraw/zinc/00/53/19/563005319.db2.gz WHPYNUNVBQASGT-MDWZMJQESA-N -1 1 425.440 5.114 1 30 IKEFMM O=C1O[C@](CCc2ccccc2)(c2ccccc2)CC([O-])=C1SCCc1ccccc1 ZINC000013766500 563005683 /nfs/dbraw/zinc/00/56/83/563005683.db2.gz XOJSRECRYUOMER-MHZLTWQESA-N -1 1 430.569 6.207 1 30 IKEFMM CN(C[C@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1)c1ccccc1 ZINC000013766531 563005713 /nfs/dbraw/zinc/00/57/13/563005713.db2.gz LUPFXUHQJYBLNE-MHZLTWQESA-N -1 1 445.584 5.711 1 30 IKEFMM O=C([O-])c1ccc(O)c(C(=O)/C=C/c2ccccc2OCc2ccc3ccccc3n2)c1 ZINC000026022345 563028769 /nfs/dbraw/zinc/02/87/69/563028769.db2.gz NQOLLNHEECULBZ-JLHYYAGUSA-N -1 1 425.440 5.114 1 30 IKEFMM C=C1CC[C@H]2[C@]3(C)C[C@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c([O-])c(C)c(C)oc1=O ZINC000040934794 563112495 /nfs/dbraw/zinc/11/24/95/563112495.db2.gz SXNPXUJAUIINIU-ZZJUZBICSA-N -1 1 426.597 6.017 1 30 IKEFMM O=C1c2ccccc2C(=O)C(Cc2ccc(OCCOc3ccc(Cl)cc3)cc2)=C1[O-] ZINC000040937927 563113065 /nfs/dbraw/zinc/11/30/65/563113065.db2.gz PGALWWUIFYIVDN-UHFFFAOYSA-N -1 1 434.875 5.232 1 30 IKEFMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000042888217 563115914 /nfs/dbraw/zinc/11/59/14/563115914.db2.gz NQJHLHUBOAQIFS-UHFFFAOYSA-N -1 1 437.283 5.544 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[P@](=O)([O-])O ZINC000044246997 563121825 /nfs/dbraw/zinc/12/18/25/563121825.db2.gz PESBXGCWDQFQCR-VXKWHMMOSA-N -1 1 449.613 5.537 1 30 IKEFMM CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])CC ZINC000043323428 563120021 /nfs/dbraw/zinc/12/00/21/563120021.db2.gz VDGFZFODLRHEKG-HXUWFJFHSA-N -1 1 441.615 5.607 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@@H](F)[P@](=O)([O-])O ZINC000043481881 563120577 /nfs/dbraw/zinc/12/05/77/563120577.db2.gz LKADQADNCLDKMS-PMACEKPBSA-N -1 1 440.533 5.889 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)C[P@](=O)([O-])O ZINC000044138372 563121690 /nfs/dbraw/zinc/12/16/90/563121690.db2.gz GLDHKEHBBUZQNU-NRFANRHFSA-N -1 1 447.597 5.745 1 30 IKEFMM CCCCCCCC(=O)OCC1(CC2=C([O-])C(=O)c3ccccc3C2=O)CCCCC1 ZINC000049680033 563139057 /nfs/dbraw/zinc/13/90/57/563139057.db2.gz XNFRMLAJOMMETP-UHFFFAOYSA-N -1 1 426.553 6.122 1 30 IKEFMM CCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000049695421 563139137 /nfs/dbraw/zinc/13/91/37/563139137.db2.gz LMXNVXCDRUCSAD-UHFFFAOYSA-N -1 1 442.596 6.758 1 30 IKEFMM CC[C@H](C)C([O-])=C1C(=O)C(C)=C2O[C@@H](C(C)(C)O)C[C@@]2(C/C=C(\C)CCC=C(C)C)C1=O ZINC000072180474 563166946 /nfs/dbraw/zinc/16/69/46/563166946.db2.gz PYZGOGXMYGHHEK-MQQRHIPASA-N -1 1 444.612 5.899 1 30 IKEFMM CC[C@H](C)C(=O)C1=C([O-])[C@]2(C/C=C(\C)CCC=C(C)C)C[C@H](C(C)(C)O)OC2=C(C)C1=O ZINC000072180474 563166947 /nfs/dbraw/zinc/16/69/47/563166947.db2.gz PYZGOGXMYGHHEK-MQQRHIPASA-N -1 1 444.612 5.899 1 30 IKEFMM N#Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095582589 563187966 /nfs/dbraw/zinc/18/79/66/563187966.db2.gz YUJJRWFLMGZDOR-UHFFFAOYSA-N -1 1 426.497 5.818 1 30 IKEFMM CCCCCCCCCCC(=O)NCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000095595576 563191402 /nfs/dbraw/zinc/19/14/02/563191402.db2.gz HWSSRWPERXWLPC-UHFFFAOYSA-N -1 1 427.585 5.941 1 30 IKEFMM O=C1C(=O)C([C@H](Sc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc21 ZINC000095597040 563191668 /nfs/dbraw/zinc/19/16/68/563191668.db2.gz OZOAIPDUPMSRFY-HSZRJFAPSA-N -1 1 433.441 5.025 1 30 IKEFMM O=C1C(=O)C([C@@H](Sc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc21 ZINC000095597041 563191718 /nfs/dbraw/zinc/19/17/18/563191718.db2.gz OZOAIPDUPMSRFY-QHCPKHFHSA-N -1 1 433.441 5.025 1 30 IKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](F)[P@](=O)([O-])O1 ZINC000038147698 541108313 /nfs/dbraw/zinc/10/83/13/541108313.db2.gz UGBUOUYFLYVPPG-SFTDATJTSA-N -1 1 436.545 7.061 1 30 IKEFMM C=C(C)[C@@H](CC=C(C)C)Cc1cc(O)c([C@]2(C)CC(=O)c3c(O)cc([O-])cc3O2)c(O)c1 ZINC000085645062 291394165 /nfs/dbraw/zinc/39/41/65/291394165.db2.gz PAAQQFIUAZCXFS-QLXKLKPCSA-N -1 1 438.520 5.481 1 30 biogenic,in-vitro IKEFMM COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1O)C[C@@H](CC=C(C)C)C(C)(C)O2 ZINC000013416223 562985990 /nfs/dbraw/zinc/98/59/90/562985990.db2.gz JJMWPCIGAITBBF-VGMNTSGFSA-N -1 1 438.520 5.394 1 30 IKEFMM O=C([O-])c1ccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c(O)c1 ZINC000013761584 563005279 /nfs/dbraw/zinc/00/52/79/563005279.db2.gz INKDYYTXFGMQMZ-VGOFMYFVSA-N -1 1 425.440 5.114 1 30 IKEFMM CCCCCCCCCCCCSC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263386 563014448 /nfs/dbraw/zinc/01/44/48/563014448.db2.gz WXCBAPMMULZQFH-UHFFFAOYSA-N -1 1 449.701 8.796 1 30 IKEFMM CCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263363 563014471 /nfs/dbraw/zinc/01/44/71/563014471.db2.gz PONNYEPRRSEVFE-UHFFFAOYSA-N -1 1 433.633 8.079 1 30 IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCc2ccccc2)(c2ccccc2)OC1=O ZINC000027207561 563040917 /nfs/dbraw/zinc/04/09/17/563040917.db2.gz HLRRGLREOQOOKF-NDEPHWFRSA-N -1 1 444.596 7.147 1 30 IKEFMM C/C=C(\C)C(=O)c1c(O)c(/C(=C/C(=O)[O-])c2ccccc2)c2c(c1OC)C=CC(C)(C)O2 ZINC000027332394 563041754 /nfs/dbraw/zinc/04/17/54/563041754.db2.gz ITDQXOISWWDOGP-MSBMPMNRSA-N -1 1 434.488 5.250 1 30 IKEFMM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(N)=O)(c2ccccc2)OC1=O ZINC000027845770 563047296 /nfs/dbraw/zinc/04/72/96/563047296.db2.gz FLWNJUFVMJEULB-VWLOTQADSA-N -1 1 439.577 5.560 1 30 IKEFMM Cc1cc(SC2=C([O-])C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1O ZINC000029307987 563077441 /nfs/dbraw/zinc/07/74/41/563077441.db2.gz OHYPFBLPNVOASU-VWLOTQADSA-N -1 1 442.577 5.904 1 30 IKEFMM CCCCCCCCc1c(=O)c2c([O-])cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222851 563092243 /nfs/dbraw/zinc/09/22/43/563092243.db2.gz CRMOEFHNSZHGRL-UHFFFAOYSA-N -1 1 442.508 5.497 1 30 IKEFMM CCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[n-]n2)CO3)cc1 ZINC000038142610 563096049 /nfs/dbraw/zinc/09/60/49/563096049.db2.gz WLYVFAOLHPVBSD-JOCHJYFZSA-N -1 1 449.555 5.258 1 30 IKEFMM CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(=C([O-])CC(C)C)C1=O ZINC000040414081 563102079 /nfs/dbraw/zinc/10/20/79/563102079.db2.gz UFNSPVPZCKZBHN-RXFWQSSRSA-N -1 1 430.585 5.509 1 30 IKEFMM CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-] ZINC000040414081 563102081 /nfs/dbraw/zinc/10/20/81/563102081.db2.gz UFNSPVPZCKZBHN-RXFWQSSRSA-N -1 1 430.585 5.509 1 30 IKEFMM CCCCCCCCC(=O)SC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCC ZINC000043379957 563120218 /nfs/dbraw/zinc/12/02/18/563120218.db2.gz ANENYGDVCBUXGA-HNNXBMFYSA-N -1 1 428.553 5.189 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@H](F)[P@](=O)([O-])O ZINC000043481884 563120529 /nfs/dbraw/zinc/12/05/29/563120529.db2.gz LKADQADNCLDKMS-VQTJNVASSA-N -1 1 440.533 5.889 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)C[P@](=O)([O-])O ZINC000043628237 563120988 /nfs/dbraw/zinc/12/09/88/563120988.db2.gz UFWSTQGQRXNMAD-FQEVSTJZSA-N -1 1 431.554 5.206 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)C[P@](=O)([O-])O ZINC000043628233 563121012 /nfs/dbraw/zinc/12/10/12/563121012.db2.gz UFWSTQGQRXNMAD-HXUWFJFHSA-N -1 1 431.554 5.206 1 30 IKEFMM CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@](=O)([O-])CCCC ZINC000043641045 563121118 /nfs/dbraw/zinc/12/11/18/563121118.db2.gz KNPJUPLDEDWMOZ-HSZRJFAPSA-N -1 1 447.641 7.365 1 30 IKEFMM CCCCCCCCCCCCOC(=O)[N-]C(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000043815270 563121333 /nfs/dbraw/zinc/12/13/33/563121333.db2.gz PMAAGQWKTHBQBV-UHFFFAOYSA-N -1 1 449.701 8.793 1 30 IKEFMM Cc1cc(C=O)cc(C)c1Oc1cc([N-]c2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000053314948 563142189 /nfs/dbraw/zinc/14/21/89/563142189.db2.gz CPNUWUFWDXLRLI-UHFFFAOYSA-N -1 1 432.392 5.340 1 30 IKEFMM CC[C@@H](C)C([O-])=C1C(=O)C(C)=C2O[C@@H](C(C)(C)O)C[C@@]2(C/C=C(\C)CCC=C(C)C)C1=O ZINC000072180473 563166940 /nfs/dbraw/zinc/16/69/40/563166940.db2.gz PYZGOGXMYGHHEK-HIYJLLEYSA-N -1 1 444.612 5.899 1 30 IKEFMM CC[C@@H](C)C(=O)C1=C([O-])[C@]2(C/C=C(\C)CCC=C(C)C)C[C@H](C(C)(C)O)OC2=C(C)C1=O ZINC000072180473 563166941 /nfs/dbraw/zinc/16/69/41/563166941.db2.gz PYZGOGXMYGHHEK-HIYJLLEYSA-N -1 1 444.612 5.899 1 30 IKEFMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2C(=O)C=CC=Cc2ccccc2)cc1 ZINC000073240688 563171355 /nfs/dbraw/zinc/17/13/55/563171355.db2.gz AFGUOIXFCMECBR-XMGZOKRTSA-N -1 1 446.528 5.162 1 30 IKEFMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2C(=O)C=CC=Cc2ccccc2)cc1 ZINC000073240688 563171357 /nfs/dbraw/zinc/17/13/57/563171357.db2.gz AFGUOIXFCMECBR-XMGZOKRTSA-N -1 1 446.528 5.162 1 30 IKEFMM O=C1C([O-])=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 ZINC000084725389 563178078 /nfs/dbraw/zinc/17/80/78/563178078.db2.gz MRNZAJLCLJEEKB-UHFFFAOYSA-N -1 1 448.590 6.496 1 30 IKEFMM Cc1ccc(S[C@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000095594193 563190923 /nfs/dbraw/zinc/19/09/23/563190923.db2.gz LOHBSYDRRCTVLD-XMMPIXPASA-N -1 1 431.469 5.628 1 30 IKEFMM Cc1ccccc1S[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000095598165 563192084 /nfs/dbraw/zinc/19/20/84/563192084.db2.gz UZWMXNMSLSHUDJ-DEOSSOPVSA-N -1 1 431.469 5.628 1 30 IKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)[P@@](=O)([O-])O ZINC000038153235 541108742 /nfs/dbraw/zinc/10/87/42/541108742.db2.gz XZTCVMGTFXITNZ-KTKRTIGZSA-N -1 1 433.595 6.035 1 30 IKEFMM CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)[P@](=O)([O-])O ZINC000038153235 541108748 /nfs/dbraw/zinc/10/87/48/541108748.db2.gz XZTCVMGTFXITNZ-KTKRTIGZSA-N -1 1 433.595 6.035 1 30 IKEFMM COc1cc2c(c([O-])c1CC=C(C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2 ZINC000103556350 560051489 /nfs/dbraw/zinc/05/14/89/560051489.db2.gz ZJTHOPGQZOXEJX-VXLYETTFSA-N -1 1 433.548 5.014 1 30 biogenic,in-vitro IKEFMM C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c([O-])c(C)c(C)oc1=O ZINC000013367235 562985796 /nfs/dbraw/zinc/98/57/96/562985796.db2.gz DZEAYBRRTVFUAI-KHVHCGRYSA-N -1 1 428.613 6.001 1 30 IKEFMM O=C([O-])c1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1 ZINC000013761565 563005297 /nfs/dbraw/zinc/00/52/97/563005297.db2.gz WOOGNRDKJXUFCT-XYOKQWHBSA-N -1 1 425.440 5.114 1 30 IKEFMM C=C1CCCC(C)(C)[C@@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c1=O ZINC000014825115 563015099 /nfs/dbraw/zinc/01/50/99/563015099.db2.gz ROCKAKPPZWGROR-QGZVFWFLSA-N -1 1 436.504 5.510 1 30 IKEFMM CCC[C@]1(Cc2cccc3ccccc32)CC([O-])=C(Sc2cc(C)ccc2C)C(=O)O1 ZINC000028466870 563055394 /nfs/dbraw/zinc/05/53/94/563055394.db2.gz ZFRCOJYVABAXIU-MHZLTWQESA-N -1 1 432.585 7.047 1 30 IKEFMM Cc1ccc(C)c(SC2=C([O-])C[C@](COc3ccccc3)(c3ccccc3)OC2=O)c1 ZINC000028472656 563055556 /nfs/dbraw/zinc/05/55/56/563055556.db2.gz WFJKSGRFVLRUIR-SANMLTNESA-N -1 1 432.541 6.087 1 30 IKEFMM Cc1ccc(C(C)(C)C)c(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c1 ZINC000028477109 563055849 /nfs/dbraw/zinc/05/58/49/563055849.db2.gz ABXKNNGMEKVIBB-HHHXNRCGSA-N -1 1 438.633 7.129 1 30 IKEFMM C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c([O-])c(C)c(C)oc1=O ZINC000038513209 563097975 /nfs/dbraw/zinc/09/79/75/563097975.db2.gz SXNPXUJAUIINIU-JTLRLOPKSA-N -1 1 426.597 6.017 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@H](F)[P@](=O)([O-])O ZINC000043481820 563120511 /nfs/dbraw/zinc/12/05/11/563120511.db2.gz XNYDYIXHIQHKEW-RTBURBONSA-N -1 1 426.506 5.235 1 30 IKEFMM CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@@H](O)C[P@](=O)([O-])O ZINC000044247133 563121796 /nfs/dbraw/zinc/12/17/96/563121796.db2.gz RTUKNWBCTSYVKX-UNMCSNQZSA-N -1 1 435.586 5.147 1 30 IKEFMM CCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000049694674 563139145 /nfs/dbraw/zinc/13/91/45/563139145.db2.gz YXGFFQOPOYMUHL-UHFFFAOYSA-N -1 1 428.569 6.368 1 30 IKEFMM C=CCn1c(=S)[n-]nc1-c1ccccc1Nc1ccc(C2N=NC(=S)N2CC=C)cc1 ZINC000064532272 563154961 /nfs/dbraw/zinc/15/49/61/563154961.db2.gz CCKDLCCWIWWNEM-UHFFFAOYSA-N -1 1 447.593 5.270 1 30 IKEFMM CC[C@@H](C)C([O-])=C1C(=O)C(C)=C2O[C@@H]([C@@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C1=O ZINC000072179079 563166357 /nfs/dbraw/zinc/16/63/57/563166357.db2.gz GKXZMMSWIIFNIR-XXLHLPPLSA-N -1 1 444.612 5.899 1 30 IKEFMM CC[C@@H](C)C(=O)C1=C([O-])[C@]2(CC=C(C)C)C[C@H]([C@@](C)(O)CCC=C(C)C)OC2=C(C)C1=O ZINC000072179079 563166358 /nfs/dbraw/zinc/16/63/58/563166358.db2.gz GKXZMMSWIIFNIR-XXLHLPPLSA-N -1 1 444.612 5.899 1 30 IKEFMM N#Cc1cccc(COc2cc([O-])c3c(=O)c(OCc4cccc(Cl)c4)ccc-3o2)c1 ZINC000073129532 563168620 /nfs/dbraw/zinc/16/86/20/563168620.db2.gz RBYGSVFUMJOYFW-UHFFFAOYSA-N -1 1 433.847 5.182 1 30 IKEFMM N#Cc1cccc(COc2cc(=O)c3c([O-])c(OCc4cccc(Cl)c4)ccc3o2)c1 ZINC000073129532 563168621 /nfs/dbraw/zinc/16/86/21/563168621.db2.gz RBYGSVFUMJOYFW-UHFFFAOYSA-N -1 1 433.847 5.182 1 30 IKEFMM Cc1ccc(NS(=O)(=O)c2ccc3c(c2)O3)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000084712548 563177649 /nfs/dbraw/zinc/17/76/49/563177649.db2.gz OYERSFLJGNIXRX-AUEPDCJTSA-N -1 1 449.315 5.665 1 30 IKEFMM COc1ccc(S[C@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000095593855 563190843 /nfs/dbraw/zinc/19/08/43/563190843.db2.gz IUPGEEACJMDXAO-XMMPIXPASA-N -1 1 447.468 5.328 1 30 IKEFMM Cc1cccc(S[C@H](c2ccc([N+](=O)[O-])cc2)C2=C([O-])c3ccccc3C(=O)C2=O)c1 ZINC000095597219 563191797 /nfs/dbraw/zinc/19/17/97/563191797.db2.gz IRNJHPZGLPFAHN-XMMPIXPASA-N -1 1 431.469 5.628 1 30 IKEFMM CC1(C)CC=C(c2cc(C3=C[C@@H]4C=C[C@H](C3)O4)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000096168489 563195298 /nfs/dbraw/zinc/19/52/98/563195298.db2.gz MKUNMRWXBFKQBO-LEWJYISDSA-N -1 1 426.520 5.238 1 30 IKEFMM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@H](F)[P@](=O)([O-])O1 ZINC000038147697 541108076 /nfs/dbraw/zinc/10/80/76/541108076.db2.gz UGBUOUYFLYVPPG-LEWJYISDSA-N -1 1 436.545 7.061 1 30 IKEFMM CCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263382 563014488 /nfs/dbraw/zinc/01/44/88/563014488.db2.gz KIYOCCXOZZANBO-OAQYLSRUSA-N -1 1 433.633 8.078 1 30 IKEFMM COc1c(C(=O)OCC(C)(C)CC2=C([O-])C(=O)c3ccccc3C2=O)ccc2ccccc21 ZINC000028457645 563054822 /nfs/dbraw/zinc/05/48/22/563054822.db2.gz ZDXKNRSYOCLUTO-UHFFFAOYSA-N -1 1 444.483 5.313 1 30 IKEFMM Cc1ccc(C)c(SC2=C([O-])C[C@@](COc3ccccc3)(c3ccccc3)OC2=O)c1 ZINC000028472660 563055544 /nfs/dbraw/zinc/05/55/44/563055544.db2.gz WFJKSGRFVLRUIR-AREMUKBSSA-N -1 1 432.541 6.087 1 30 IKEFMM CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[n-]c1=O ZINC000028862807 563066909 /nfs/dbraw/zinc/06/69/09/563066909.db2.gz MPUZLMIWEIQSIV-UHFFFAOYSA-N -1 1 430.360 5.394 1 30 IKEFMM CCc1c(=O)[n-]c(SC/C=C/c2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F ZINC000028862992 563067040 /nfs/dbraw/zinc/06/70/40/563067040.db2.gz HUGILHWBPILREC-LLYBFZRZSA-N -1 1 437.515 5.439 1 30 IKEFMM CC(C)[C@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028967316 563071107 /nfs/dbraw/zinc/07/11/07/563071107.db2.gz DGULFQXBQJGUOH-JIAMHWFNSA-N -1 1 439.400 5.000 1 30 IKEFMM CC(C)[C@@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028967311 563071110 /nfs/dbraw/zinc/07/11/10/563071110.db2.gz DGULFQXBQJGUOH-NODVXYSWSA-N -1 1 439.400 5.000 1 30 IKEFMM CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3)ccc21 ZINC000034801602 563087448 /nfs/dbraw/zinc/08/74/48/563087448.db2.gz LUBDEAGTLSVIAU-UHFFFAOYSA-N -1 1 443.613 5.262 1 30 IKEFMM CCCCCCCCCCCCCOC(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349729 563093191 /nfs/dbraw/zinc/09/31/91/563093191.db2.gz CZZROJRYYDCZFC-UHFFFAOYSA-N -1 1 447.660 8.469 1 30 IKEFMM [O-]C(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000038149644 563096477 /nfs/dbraw/zinc/09/64/77/563096477.db2.gz MUUGHUBMRJKYSW-UHFFFAOYSA-N -1 1 431.298 5.568 1 30 IKEFMM C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc([O-])c(Cl)c2)c(Cl)c1Cl ZINC000040935409 563112632 /nfs/dbraw/zinc/11/26/32/563112632.db2.gz HEZAGUGXHKHNSA-UHFFFAOYSA-N -1 1 428.699 5.519 1 30 IKEFMM CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@](=O)([O-])CCCC ZINC000043641043 563121140 /nfs/dbraw/zinc/12/11/40/563121140.db2.gz KNPJUPLDEDWMOZ-QHCPKHFHSA-N -1 1 447.641 7.365 1 30 IKEFMM CCCCCCCCCCOC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000043308064 563120060 /nfs/dbraw/zinc/12/00/60/563120060.db2.gz HGTZFPVVZWVXHT-UHFFFAOYSA-N -1 1 439.662 6.359 1 30 IKEFMM CCCCCCCCOC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCCCCCC ZINC000043888601 563121447 /nfs/dbraw/zinc/12/14/47/563121447.db2.gz NQPHGFXWXMJIQP-LJQANCHMSA-N -1 1 440.583 6.116 1 30 IKEFMM N#Cc1ccc(Oc2ccc(C=C3SC(=O)[N-]C3=O)c3ccccc23)cc1C(F)(F)F ZINC000066073679 563157211 /nfs/dbraw/zinc/15/72/11/563157211.db2.gz CIRQREHSLLSRKH-OCKHKDLRSA-N -1 1 440.402 5.846 1 30 IKEFMM