smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775843 562925930 /nfs/dbraw/zinc/92/59/30/562925930.db2.gz RMQFSVTYXJBZAY-ZMWFNCFMSA-N -1 3 481.976 6.209 1 30 JKEFHM CCCCCCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc([O-])c(O)c1 ZINC000014255180 563005638 /nfs/dbraw/zinc/00/56/38/563005638.db2.gz FELXYGNIZMNCDY-UHFFFAOYSA-N -1 3 484.589 6.580 1 30 JKEFHM COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000028093927 563055775 /nfs/dbraw/zinc/05/57/75/563055775.db2.gz KCSUHOHSUABJRK-IBGZPJMESA-N -1 3 478.980 5.238 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704968 563075283 /nfs/dbraw/zinc/07/52/83/563075283.db2.gz GDCVFBMYGYPFIY-YCRPNKLZSA-N -1 3 493.843 6.212 1 30 JKEFHM CC[C@@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/c2ccc([O-])cc2)NC1=O ZINC000034073512 563111967 /nfs/dbraw/zinc/11/19/67/563111967.db2.gz QCTUYJGFLVZOTL-SLLSAGATSA-N -1 3 487.684 6.986 1 30 JKEFHM CC[C@H](C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/c2ccc([O-])cc2)NC1=O ZINC000034073513 563112003 /nfs/dbraw/zinc/11/20/03/563112003.db2.gz QCTUYJGFLVZOTL-NLJOXDKUSA-N -1 3 487.684 6.986 1 30 JKEFHM CC(C)CN(CCCCc1ccccc1)C(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-] ZINC000035271704 563119697 /nfs/dbraw/zinc/11/96/97/563119697.db2.gz MJDFVHNVTWGIOK-NDEPHWFRSA-N -1 3 488.628 5.651 1 30 JKEFHM CCCCCCCCCCOc1c(Br)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1OC ZINC000036178318 563123410 /nfs/dbraw/zinc/12/34/10/563123410.db2.gz WTJGTMFQALCKRT-UHFFFAOYSA-N -1 3 494.407 5.635 1 30 JKEFHM CCCCCCCCCCCCC(C)(C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349743 563126603 /nfs/dbraw/zinc/12/66/03/563126603.db2.gz CIGVFIBNYUPANL-UHFFFAOYSA-N -1 3 474.730 9.281 1 30 JKEFHM CCCCCCCCCCCCC(C)(C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000036349743 563126604 /nfs/dbraw/zinc/12/66/04/563126604.db2.gz CIGVFIBNYUPANL-UHFFFAOYSA-N -1 3 474.730 9.281 1 30 JKEFHM CCCCCCCCCCCCC(C)(C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349743 563126605 /nfs/dbraw/zinc/12/66/05/563126605.db2.gz CIGVFIBNYUPANL-UHFFFAOYSA-N -1 3 474.730 9.281 1 30 JKEFHM CCCCCCCCCCSC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000036349872 563126708 /nfs/dbraw/zinc/12/67/08/563126708.db2.gz GBQZIZIIHWMRDZ-UHFFFAOYSA-N -1 3 455.730 7.076 1 30 JKEFHM C=CCOc1cc2oc3cc(OCC=C)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000039015070 563136100 /nfs/dbraw/zinc/13/61/00/563136100.db2.gz WCYFDVLXMZFGOB-UHFFFAOYSA-N -1 3 490.596 6.807 1 30 JKEFHM C=CCOc1cc2oc3cc(OCC=C)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000039015070 563136101 /nfs/dbraw/zinc/13/61/01/563136101.db2.gz WCYFDVLXMZFGOB-UHFFFAOYSA-N -1 3 490.596 6.807 1 30 JKEFHM CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1sccc1OCc1ccccc1 ZINC000040395136 563139001 /nfs/dbraw/zinc/13/90/01/563139001.db2.gz OGNDAUXAYVQJGS-AREMUKBSSA-N -1 3 488.609 6.196 1 30 JKEFHM Cc1ccc([C@H](Nc2nsnc2[N-]c2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)o1 ZINC000040866070 563151099 /nfs/dbraw/zinc/15/10/99/563151099.db2.gz LUNAFTMLJLEOEQ-IBGZPJMESA-N -1 3 468.583 5.074 1 30 JKEFHM Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2[O-])C(C)(C)C)o1 ZINC000040866070 563151100 /nfs/dbraw/zinc/15/11/00/563151100.db2.gz LUNAFTMLJLEOEQ-IBGZPJMESA-N -1 3 468.583 5.074 1 30 JKEFHM CCCCCCCCOc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)[N-]C2=O)cc1 ZINC000042852090 563162901 /nfs/dbraw/zinc/16/29/01/563162901.db2.gz FYUKDYUITMQMFN-UHFFFAOYSA-N -1 3 495.417 6.337 1 30 JKEFHM CCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000043598519 563170664 /nfs/dbraw/zinc/17/06/64/563170664.db2.gz RESIQOGPQPAPSL-XMMPIXPASA-N -1 3 470.606 6.592 1 30 JKEFHM CCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000043598519 563170665 /nfs/dbraw/zinc/17/06/65/563170665.db2.gz RESIQOGPQPAPSL-XMMPIXPASA-N -1 3 470.606 6.592 1 30 JKEFHM O=[N+]([O-])c1ccc(NC(=N[C@H]2CCCc3ccccc32)Nc2ccccc2Br)c([O-])c1 ZINC000045192728 563176443 /nfs/dbraw/zinc/17/64/43/563176443.db2.gz QHYMPKFDPISNNE-IBGZPJMESA-N -1 3 481.350 5.830 1 30 JKEFHM N#Cc1ccc(NC(=N[C@H]2CCCc3ccccc32)Nc2ccc(-c3ccccc3)cc2)c([O-])c1 ZINC000045227434 563180030 /nfs/dbraw/zinc/18/00/30/563180030.db2.gz VCMKHKJSENRZQT-MHZLTWQESA-N -1 3 458.565 6.888 1 30 JKEFHM N#Cc1ccc(NC(=N[C@@H]2CCCc3ccccc32)Nc2ccc(-c3ccccc3)cc2)c([O-])c1 ZINC000045227430 563180043 /nfs/dbraw/zinc/18/00/43/563180043.db2.gz VCMKHKJSENRZQT-HHHXNRCGSA-N -1 3 458.565 6.888 1 30 JKEFHM COc1ccc(/C(=N/Cc2ccc(F)cc2F)c2ccc(=O)n(Cc3ccc(F)cc3F)c2)c([O-])c1 ZINC000045257046 563182800 /nfs/dbraw/zinc/18/28/00/563182800.db2.gz VJVXSSCYFRPTAY-QVAGMWBUSA-N -1 3 496.460 5.205 1 30 JKEFHM N#Cc1ccc(NC(=NCCc2c[nH]c3ccccc23)Nc2ccc(-c3ccccc3)cc2)c([O-])c1 ZINC000045323999 563189015 /nfs/dbraw/zinc/18/90/15/563189015.db2.gz RFYFBEPUDKQWGX-UHFFFAOYSA-N -1 3 471.564 6.535 1 30 JKEFHM C=CCc1c([O-])cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc1O ZINC000045355543 563192295 /nfs/dbraw/zinc/19/22/95/563192295.db2.gz HBUUYTBAEDPLTF-RSOHHRNFSA-N -1 3 450.575 5.496 1 30 JKEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H]5OC5(C)C)ccc(=O)c-4c([O-])c3c2[C@@H]1OC(C)=O ZINC000049021817 563197853 /nfs/dbraw/zinc/19/78/53/563197853.db2.gz SFYPAIOIHIQQBW-ZCRCEUOWSA-N -1 3 494.540 5.014 1 30 JKEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H]5OC5(C)C)ccc([O-])c4c(=O)c3c2[C@@H]1OC(C)=O ZINC000049021817 563197855 /nfs/dbraw/zinc/19/78/55/563197855.db2.gz SFYPAIOIHIQQBW-ZCRCEUOWSA-N -1 3 494.540 5.014 1 30 JKEFHM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(Cc1ccccc1)C2=O ZINC000049793572 563203984 /nfs/dbraw/zinc/20/39/84/563203984.db2.gz KJYHBJPRBRMHPE-UHFFFAOYSA-N -1 3 493.692 7.650 1 30 JKEFHM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(Cc1ccccc1)C2=O ZINC000049793572 563203985 /nfs/dbraw/zinc/20/39/85/563203985.db2.gz KJYHBJPRBRMHPE-UHFFFAOYSA-N -1 3 493.692 7.650 1 30 JKEFHM CC(C)C1=CC2=CC=C3C(C)(C)C[C@H](OC(=O)c4ccc([O-])c(O)c4)C[C@]3(C)C2C(=O)C1=O ZINC000038733772 291564684 /nfs/dbraw/zinc/56/46/84/291564684.db2.gz ODFVSDJLTCHLCV-SOKVYYICSA-N -1 3 450.531 5.293 1 30 biogenic,in-vitro JKEFHM O=S(=O)([N-]/N=C\c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 ZINC000033372563 527203775 /nfs/dbraw/zinc/20/37/75/527203775.db2.gz HGSHMUAECVJGGR-MWYAZZEHSA-N -1 3 494.347 5.372 1 30 JKEFHM C=C(C)[C@@H](O)Cc1c([O-])ccc2c1O[C@H](c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1)CC2=O ZINC000059585822 560083148 /nfs/dbraw/zinc/08/31/48/560083148.db2.gz IFEDNNGQTDQQCA-XCZPVHLTSA-N -1 3 476.613 6.301 1 30 biogenic,in-vitro JKEFHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775844 562925985 /nfs/dbraw/zinc/92/59/85/562925985.db2.gz RMQFSVTYXJBZAY-PSSZRKIYSA-N -1 3 481.976 6.209 1 30 JKEFHM COc1cc(OC)c([O-])c(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)c1 ZINC000013555537 562973731 /nfs/dbraw/zinc/97/37/31/562973731.db2.gz MIVHVQRQCMQQLI-IBGZPJMESA-N -1 3 471.340 5.932 1 30 JKEFHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CNC(=S)NCc3ccc(C(C)(C)C)cc3)cc2)cc1 ZINC000013589555 562978104 /nfs/dbraw/zinc/97/81/04/562978104.db2.gz WBDYDTCWBZCCDY-UHFFFAOYSA-N -1 3 481.687 5.669 1 30 JKEFHM CC(C)c1ccccc1SC1=C([O-])O[C@@](CCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O ZINC000027855790 563051976 /nfs/dbraw/zinc/05/19/76/563051976.db2.gz KJQYXYWDDCUFQN-MUUNZHRXSA-N -1 3 494.657 5.116 1 30 JKEFHM CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O ZINC000027855790 563051978 /nfs/dbraw/zinc/05/19/78/563051978.db2.gz KJQYXYWDDCUFQN-MUUNZHRXSA-N -1 3 494.657 5.116 1 30 JKEFHM CC(C)=CCc1c(C)c2c3c(c1[O-])C(=O)C1=C(C4C=CC(C)(C)O[C@@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1 ZINC000028637952 563071973 /nfs/dbraw/zinc/07/19/73/563071973.db2.gz XBJUOMGRRJXLNS-WWZQVFMDSA-N -1 3 490.596 5.410 1 30 JKEFHM CC(C)=CCc1c(C)c2c3c(c1[O-])C(=O)C1=C(C4C=CC(C)(C)O[C@@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1 ZINC000028637957 563071989 /nfs/dbraw/zinc/07/19/89/563071989.db2.gz XBJUOMGRRJXLNS-NCLPNAMWSA-N -1 3 490.596 5.410 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704991 563075288 /nfs/dbraw/zinc/07/52/88/563075288.db2.gz VKQZPKBBQIUEAU-NPMXOYFQSA-N -1 3 460.933 5.183 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704973 563075337 /nfs/dbraw/zinc/07/53/37/563075337.db2.gz VUPQOVCMLDKRTO-MGPUTAFESA-N -1 3 493.843 6.212 1 30 JKEFHM N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(C(=O)[O-])cc4)CC3)sc2c1)c1cccs1 ZINC000028818943 563080284 /nfs/dbraw/zinc/08/02/84/563080284.db2.gz RDEJBAAVSOBTGG-UHFFFAOYSA-N -1 3 491.642 5.170 1 30 JKEFHM N=C(N)NC([O-])=Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1 ZINC000029040041 563091258 /nfs/dbraw/zinc/09/12/58/563091258.db2.gz ZTUWEYDYTQCVKD-UHFFFAOYSA-N -1 3 478.474 5.433 1 30 JKEFHM CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C([O-])NC(=N)NCc2ccco2)cc1 ZINC000029130189 563096903 /nfs/dbraw/zinc/09/69/03/563096903.db2.gz XCQIQYJMELHHDM-UHFFFAOYSA-N -1 3 490.991 5.488 1 30 JKEFHM [O-]/N=C1\c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000029217123 563098811 /nfs/dbraw/zinc/09/88/11/563098811.db2.gz PABHZRMPKXHYHB-MCITUVFDSA-N -1 3 474.557 5.058 1 30 JKEFHM O=C1CC[C@]2(Cc3ccccc3)Cc3cc([O-])ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1 ZINC000034633834 563114222 /nfs/dbraw/zinc/11/42/22/563114222.db2.gz DQQYWOXEKNTVBL-YTTGMZPUSA-N -1 3 495.619 5.162 1 30 JKEFHM O=C1CC[C@@]2(Cc3ccccc3)Cc3cc([O-])ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1 ZINC000034633833 563114225 /nfs/dbraw/zinc/11/42/25/563114225.db2.gz DQQYWOXEKNTVBL-JGCGQSQUSA-N -1 3 495.619 5.162 1 30 JKEFHM CCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)n1 ZINC000034801600 563115564 /nfs/dbraw/zinc/11/55/64/563115564.db2.gz NICNBEWVHFQQFR-UHFFFAOYSA-N -1 3 457.665 6.615 1 30 JKEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035272823 563119801 /nfs/dbraw/zinc/11/98/01/563119801.db2.gz OLZIDQKFMIKNAM-MHZLTWQESA-N -1 3 466.537 5.126 1 30 JKEFHM CCCCCCCCCCCCc1c([O-])c2c(=O)c(OC)c(OC)cc-2oc1-c1ccc(O)c(O)c1 ZINC000036222863 563124617 /nfs/dbraw/zinc/12/46/17/563124617.db2.gz KIMVXFQFPVKELQ-UHFFFAOYSA-N -1 3 498.616 7.057 1 30 JKEFHM CCCCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc([O-])c(O)c1 ZINC000036222842 563124646 /nfs/dbraw/zinc/12/46/46/563124646.db2.gz CWVNWFFEGYHQMS-UHFFFAOYSA-N -1 3 456.535 5.800 1 30 JKEFHM CCCCCCCCCCCCOc1c(OC)cc(OC)c2c(=O)cc(-c3ccc([O-])c(O)c3)oc12 ZINC000036241673 563124680 /nfs/dbraw/zinc/12/46/80/563124680.db2.gz YSMZPOWWNVGFCR-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c1=O ZINC000036241667 563124736 /nfs/dbraw/zinc/12/47/36/563124736.db2.gz QUVUDKJWDNXENX-UHFFFAOYSA-N -1 3 484.589 6.885 1 30 JKEFHM CCCCCCCCCCCCNC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000036349841 563126725 /nfs/dbraw/zinc/12/67/25/563126725.db2.gz DJQGZGURXZNKLR-UHFFFAOYSA-N -1 3 466.732 6.712 1 30 JKEFHM CCCCCCCCCCCCn1ncnc1[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036350004 563126786 /nfs/dbraw/zinc/12/67/86/563126786.db2.gz PFDJLKXJMXYXBY-UHFFFAOYSA-N -1 3 455.691 8.090 1 30 JKEFHM COc1c(C)c2c(cc1[O-])[C@]1(C)CC[C@]3(C)[C@@H]4C[C@@H](C)C(=O)C[C@]4(C)CC[C@]3(C)C1=CC2=O ZINC000040380586 563137651 /nfs/dbraw/zinc/13/76/51/563137651.db2.gz NNCQRNXEJJHZRF-VKWRXLKKSA-N -1 3 450.619 6.311 1 30 JKEFHM CC(C)c1coc([C@H](Nc2nsnc2[N-]c2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)c1 ZINC000040866072 563151122 /nfs/dbraw/zinc/15/11/22/563151122.db2.gz WYWJXUDCXPYMIQ-NRFANRHFSA-N -1 3 496.637 5.889 1 30 JKEFHM CC(C)c1coc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2[O-])C(C)(C)C)c1 ZINC000040866072 563151124 /nfs/dbraw/zinc/15/11/24/563151124.db2.gz WYWJXUDCXPYMIQ-NRFANRHFSA-N -1 3 496.637 5.889 1 30 JKEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040953995 563160361 /nfs/dbraw/zinc/16/03/61/563160361.db2.gz OKNJOSGDEWUQIH-RNAHPLFWSA-N -1 3 496.563 5.098 1 30 JKEFHM CCCCCCCCCCCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000043598516 563170646 /nfs/dbraw/zinc/17/06/46/563170646.db2.gz RESIQOGPQPAPSL-DEOSSOPVSA-N -1 3 470.606 6.592 1 30 JKEFHM CCCCCCCCCCCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000043598516 563170648 /nfs/dbraw/zinc/17/06/48/563170648.db2.gz RESIQOGPQPAPSL-DEOSSOPVSA-N -1 3 470.606 6.592 1 30 JKEFHM CCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000043628109 563170788 /nfs/dbraw/zinc/17/07/88/563170788.db2.gz CWCNDIBNAUIFJR-HSZRJFAPSA-N -1 3 456.579 6.202 1 30 JKEFHM CCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000043628109 563170790 /nfs/dbraw/zinc/17/07/90/563170790.db2.gz CWCNDIBNAUIFJR-HSZRJFAPSA-N -1 3 456.579 6.202 1 30 JKEFHM COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1CN1CCCCC1 ZINC000045391252 563195098 /nfs/dbraw/zinc/19/50/98/563195098.db2.gz MYGIOVRZEHOPRQ-MDZDMXLPSA-N -1 3 460.368 5.054 1 30 JKEFHM COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C)c(O)c([O-])cc5[C@@]4(C)CC[C@@]3(C)[C@H]2C1 ZINC000095914141 291586068 /nfs/dbraw/zinc/58/60/68/291586068.db2.gz QHONUEZGTQYXKH-UMMHXVJRSA-N -1 3 480.645 6.373 1 30 biogenic,in-vitro JKEFHM COC1=C(C)C2=C(C(=O)C1(C)C)[C@H](C(C)C)c1c(c(C)c([O-])c3c1O[C@H](c1ccccc1)CC3=O)O2 ZINC000013376819 560215575 /nfs/dbraw/zinc/21/55/75/560215575.db2.gz NJQFCQXFOHVYQJ-VQTJNVASSA-N -1 3 488.580 6.323 1 30 in-vitro JKEFHM COc1cc(CC[C@@H](CCCc2ccccc2)OC(=S)[N-]CCc2ccccc2)ccc1O ZINC000013489522 562968775 /nfs/dbraw/zinc/96/87/75/562968775.db2.gz KMPBMVFGGCPLNN-RUZDIDTESA-N -1 3 463.643 6.270 1 30 JKEFHM COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2[O-])cc1CN1CCCC(C)(C)C1 ZINC000013638863 562980071 /nfs/dbraw/zinc/98/00/71/562980071.db2.gz YLNOVHWOLCXPEK-RWPZCVJISA-N -1 3 457.578 5.063 1 30 JKEFHM COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)cc1 ZINC000028013861 563054946 /nfs/dbraw/zinc/05/49/46/563054946.db2.gz DCKJVBKCWKQCLY-IBGZPJMESA-N -1 3 471.944 5.473 1 30 JKEFHM CCCC/C(C)=C/C=C(\C)C(=O)c1c([O-])cc([C@H](C)CC/C=C/NC(=O)OCCN(C)C)oc1=O ZINC000028456311 563064042 /nfs/dbraw/zinc/06/40/42/563064042.db2.gz CXOWVFJZMPKLEU-XKUYRLBESA-N -1 3 488.625 5.296 1 30 JKEFHM CCCC/C(C)=C/C=C(\C)C(=O)c1c([O-])cc([C@@H](C)CC/C=C/NC(=O)OCCN(C)C)oc1=O ZINC000028456308 563064118 /nfs/dbraw/zinc/06/41/18/563064118.db2.gz CXOWVFJZMPKLEU-KAEBYOHRSA-N -1 3 488.625 5.296 1 30 JKEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000028604491 563071684 /nfs/dbraw/zinc/07/16/84/563071684.db2.gz NCUVJJQFVNGBTQ-GDLZYMKVSA-N -1 3 494.591 5.481 1 30 JKEFHM CC(C)(C)c1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O ZINC000029038271 563090668 /nfs/dbraw/zinc/09/06/68/563090668.db2.gz XTJSREQMJIUFPW-FUJSRFIVSA-N -1 3 481.618 5.300 1 30 JKEFHM CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)n1 ZINC000034801593 563115575 /nfs/dbraw/zinc/11/55/75/563115575.db2.gz WQMUWTUKVXWONB-UHFFFAOYSA-N -1 3 464.635 5.875 1 30 JKEFHM CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)n1 ZINC000034801601 563115579 /nfs/dbraw/zinc/11/55/79/563115579.db2.gz MFYRCDPCSJZMAX-UHFFFAOYSA-N -1 3 463.647 6.480 1 30 JKEFHM CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)c1 ZINC000034801595 563115585 /nfs/dbraw/zinc/11/55/85/563115585.db2.gz QHOIUYGROPIQLD-UHFFFAOYSA-N -1 3 462.659 7.085 1 30 JKEFHM CCCCCCCCCOc1c(Br)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1OC ZINC000036178197 563123421 /nfs/dbraw/zinc/12/34/21/563123421.db2.gz KUOMYSKEBPYIAO-UHFFFAOYSA-N -1 3 480.380 5.245 1 30 JKEFHM CCCCCCCCCCCCc1c([O-])c2c(=O)cc(OC)c(OC)c-2oc1-c1ccc(O)c(O)c1 ZINC000036222837 563124636 /nfs/dbraw/zinc/12/46/36/563124636.db2.gz MRFQRUWZZGQEDT-UHFFFAOYSA-N -1 3 498.616 7.057 1 30 JKEFHM CCCCCCCCCCCCOc1cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c(=O)c1OC ZINC000036241710 563124713 /nfs/dbraw/zinc/12/47/13/563124713.db2.gz WARYJPIBPQKRTF-UHFFFAOYSA-N -1 3 484.589 6.885 1 30 JKEFHM CCCCCCCCCCCC[C@@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349797 563126667 /nfs/dbraw/zinc/12/66/67/563126667.db2.gz LEDQBNIMRCRVQS-HSZRJFAPSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCC[C@@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000036349797 563126670 /nfs/dbraw/zinc/12/66/70/563126670.db2.gz LEDQBNIMRCRVQS-HSZRJFAPSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349797 563126671 /nfs/dbraw/zinc/12/66/71/563126671.db2.gz LEDQBNIMRCRVQS-HSZRJFAPSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCCCC[C@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349815 563126701 /nfs/dbraw/zinc/12/67/01/563126701.db2.gz GSIONEDHGBVMKD-VWLOTQADSA-N -1 3 488.757 9.671 1 30 JKEFHM CCCCCCCCCCCCCC[C@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000036349815 563126702 /nfs/dbraw/zinc/12/67/02/563126702.db2.gz GSIONEDHGBVMKD-VWLOTQADSA-N -1 3 488.757 9.671 1 30 JKEFHM CCCCCCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349815 563126703 /nfs/dbraw/zinc/12/67/03/563126703.db2.gz GSIONEDHGBVMKD-VWLOTQADSA-N -1 3 488.757 9.671 1 30 JKEFHM CCCCCCCCCCCCn1cnnc1[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036350010 563126800 /nfs/dbraw/zinc/12/68/00/563126800.db2.gz ADIINPQXGUOOJD-UHFFFAOYSA-N -1 3 455.691 8.090 1 30 JKEFHM CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000038348372 563133938 /nfs/dbraw/zinc/13/39/38/563133938.db2.gz VVDYUUICXHIODD-YKLVYJNSSA-N -1 3 485.709 5.833 1 30 JKEFHM CCCCCCCCCCCCCCCC(=O)Oc1cc([O-])cc(/C=C/c2ccccc2)c1 ZINC000043990603 563171489 /nfs/dbraw/zinc/17/14/89/563171489.db2.gz FTXLVEXOJJWODD-QURGRASLSA-N -1 3 450.663 8.949 1 30 JKEFHM COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(C)CC2)c1 ZINC000049071128 563201326 /nfs/dbraw/zinc/20/13/26/563201326.db2.gz MZRCJIXWLJDZGI-UHFFFAOYSA-N -1 3 488.650 5.186 1 30 JKEFHM C=C(C)[C@H](CC=C(C)C)CCc1c([O-])ccc2c1O[C@@H](c1ccc(O)cc1OCC)CC2=O ZINC000059587751 291553361 /nfs/dbraw/zinc/55/33/61/291553361.db2.gz HUTLBWFCXSHKAJ-XHCCPWGMSA-N -1 3 450.575 6.684 1 30 biogenic,in-vitro JKEFHM C=C(C)[C@H](CC=C(C)C)CCc1c([O-])cc(OCC)c2c1O[C@@H](c1ccccc1O)CC2=O ZINC000059586218 291553363 /nfs/dbraw/zinc/55/33/63/291553363.db2.gz OSSXZDKQIJEWEX-KBMIEXCESA-N -1 3 450.575 6.684 1 30 biogenic,in-vitro JKEFHM COC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)c1c(c(C)c([O-])c3c1O[C@@H](c1ccccc1)CC3=O)O2 ZINC000013376822 560215587 /nfs/dbraw/zinc/21/55/87/560215587.db2.gz NJQFCQXFOHVYQJ-UXHICEINSA-N -1 3 488.580 6.323 1 30 biogenic,in-vitro JKEFHM CC(C)=CCc1c(C)cc2cc3c(c([O-])c2c1O)C(=O)CC(=O)C3(CC=C(C)C)CC=C(C)C ZINC000015215604 560229376 /nfs/dbraw/zinc/22/93/76/560229376.db2.gz CAMZGZXMXKJMGF-UHFFFAOYSA-N -1 3 460.614 7.500 1 30 biogenic,in-vitro JKEFHM [O-]c1ccccc1/C=N/N1C(=S)N(c2ccccc2)C(=N\c2ccccc2)/C1=N/c1ccccc1 ZINC000001644373 562922182 /nfs/dbraw/zinc/92/21/82/562922182.db2.gz KWUIQNODWOOZHT-VJVCDTOTSA-N -1 3 475.577 6.294 1 30 JKEFHM Cc1sc(C)c2[n-]c([S@](=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12 ZINC000013448882 562964556 /nfs/dbraw/zinc/96/45/56/562964556.db2.gz VBXAKCZIQVITSV-HKBQPEDESA-N -1 3 489.438 5.156 1 30 JKEFHM CC(C)(C)c1cc(CNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1 ZINC000013672914 562982796 /nfs/dbraw/zinc/98/27/96/562982796.db2.gz GEWNWIIKMIBGIP-UHFFFAOYSA-N -1 3 479.687 5.368 1 30 JKEFHM CN(C)Cc1ccc(CSCCNc2cc([N-]c3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726526 562984993 /nfs/dbraw/zinc/98/49/93/562984993.db2.gz MVJGXHDGHVCSQW-UHFFFAOYSA-N -1 3 496.549 5.118 1 30 JKEFHM O=C(CC/C(CC(=O)c1ccc(Br)cc1)=N\[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000017195640 563013664 /nfs/dbraw/zinc/01/36/64/563013664.db2.gz WTKQQQDCJGOZNJ-OEAKJJBVSA-N -1 3 458.139 5.578 1 30 JKEFHM CCCCCN(CC(=O)N[O-])C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H](C)CCC ZINC000026674197 563033509 /nfs/dbraw/zinc/03/35/09/563033509.db2.gz UDHGDEUNZHLECB-NRFANRHFSA-N -1 3 498.624 5.026 1 30 JKEFHM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C)cc1 ZINC000028877086 563084469 /nfs/dbraw/zinc/08/44/69/563084469.db2.gz BWROICQNMHQTFN-UHFFFAOYSA-N -1 3 452.642 5.095 1 30 JKEFHM CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C)cc1 ZINC000028877086 563084470 /nfs/dbraw/zinc/08/44/70/563084470.db2.gz BWROICQNMHQTFN-UHFFFAOYSA-N -1 3 452.642 5.095 1 30 JKEFHM CCCCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000029411532 563103308 /nfs/dbraw/zinc/10/33/08/563103308.db2.gz LSGKJQGQPNJQJW-UHFFFAOYSA-N -1 3 495.686 5.249 1 30 JKEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000035272335 563119832 /nfs/dbraw/zinc/11/98/32/563119832.db2.gz ZNTVUPVQWABDIN-GDLZYMKVSA-N -1 3 494.591 5.415 1 30 JKEFHM CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c2c1OC ZINC000036241716 563124697 /nfs/dbraw/zinc/12/46/97/563124697.db2.gz FYBWDBQNUHAFLE-UHFFFAOYSA-N -1 3 470.562 6.408 1 30 JKEFHM CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c2c1OC ZINC000036241683 563124717 /nfs/dbraw/zinc/12/47/17/563124717.db2.gz XBJHWLTXHYIOHY-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c21 ZINC000036241706 563124765 /nfs/dbraw/zinc/12/47/65/563124765.db2.gz NAFDVEOGXGMEHZ-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCCCCCc1cc([N-]C(=O)Nc2c(C(C)C)cccc2C(C)C)on1 ZINC000036349961 563126697 /nfs/dbraw/zinc/12/66/97/563126697.db2.gz ZVIOWPKJZALWHK-UHFFFAOYSA-N -1 3 483.741 9.809 1 30 JKEFHM CCCCCCCCCCCCCCOC(=O)O[C@@H](C[N+]12CCC(CC1)CC2)CP(=O)([O-])[O-] ZINC000043273794 563169093 /nfs/dbraw/zinc/16/90/93/563169093.db2.gz IRUGETGLOISWIJ-QWJQGLKASA-O -1 3 490.642 6.018 1 30 JKEFHM CCCCCCCCCCCCCCOC(=O)O[C@H](C[N+]12CCC(CC1)CC2)CP(=O)([O-])[O-] ZINC000043273796 563169096 /nfs/dbraw/zinc/16/90/96/563169096.db2.gz IRUGETGLOISWIJ-MYIFBMMKSA-O -1 3 490.642 6.018 1 30 JKEFHM CCCCCCCCCCCCCCCCCCOc1c([O-])oc([C@H](O)C[N+](C)(C)C)c1[O-] ZINC000043307590 563169374 /nfs/dbraw/zinc/16/93/74/563169374.db2.gz KOWFVXYQSLVSBE-NOZRDPDXSA-O -1 3 470.715 6.027 1 30 JKEFHM C[C@@H](N=C(Nc1ccc(C#N)cc1[O-])Nc1ccccc1Cl)c1ccc(Br)cc1 ZINC000045188901 563175018 /nfs/dbraw/zinc/17/50/18/563175018.db2.gz DAKMXTMUBNVRCL-CQSZACIVSA-N -1 3 469.770 6.130 1 30 JKEFHM O=C1[N-]C(=O)C(=Cc2cc(F)ccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1 ZINC000045291108 563184997 /nfs/dbraw/zinc/18/49/97/563184997.db2.gz VHGUOSYDABBSLM-UUASQNMZSA-N -1 3 465.346 5.766 1 30 JKEFHM COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c([O-])c1CN1CCCCC1 ZINC000045350725 563191761 /nfs/dbraw/zinc/19/17/61/563191761.db2.gz RUIVUBITHVKPCB-ZHACJKMWSA-N -1 3 460.368 5.054 1 30 JKEFHM COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCCC(=O)N[O-] ZINC000045356745 563192538 /nfs/dbraw/zinc/19/25/38/563192538.db2.gz IXWWFHBAOSNFBD-UHFFFAOYSA-N -1 3 478.977 5.723 1 30 JKEFHM CCCCCCCCCCCCc1c([O-])cc(O)c(C(=O)CCCCCCCCCCC)c1O ZINC000049872229 563204459 /nfs/dbraw/zinc/20/44/59/563204459.db2.gz SOUJLPAHIQSVAN-UHFFFAOYSA-N -1 3 476.742 9.370 1 30 JKEFHM CC(C)C1=CC2=CC=C3[C@](C)(CCC[C@]3(C)COC(=O)c3ccc([O-])c(O)c3)C2C(=O)C1=O ZINC000038658035 291564686 /nfs/dbraw/zinc/56/46/86/291564686.db2.gz UNVAVUJKWGNUOH-SXOMAYOGSA-N -1 3 450.531 5.295 1 30 biogenic,in-vitro JKEFHM CCCCCCCCCCCCCC(=O)O[C@H]1c2cccc([O-])c2C(=O)c2c(O)cc(C)cc21 ZINC000085964619 560066116 /nfs/dbraw/zinc/06/61/16/560066116.db2.gz AFABWSQNVBWONP-LJAQVGFWSA-N -1 3 466.618 7.284 1 30 biogenic,in-vitro JKEFHM CCCCCCCCCCCCCCCC(=O)O[C@H]1c2cccc([O-])c2C(=O)c2c(O)cc(C)cc21 ZINC000085964628 560066129 /nfs/dbraw/zinc/06/61/29/560066129.db2.gz KLZLSRCDCWZALP-HKBQPEDESA-N -1 3 494.672 8.065 1 30 biogenic,in-vitro JKEFHM COc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1NC(=O)NCCCCCC(=O)N[O-] ZINC000003818705 562929122 /nfs/dbraw/zinc/92/91/22/562929122.db2.gz COPYYPGWXUZUCV-UHFFFAOYSA-N -1 3 488.544 5.358 1 30 JKEFHM Cc1sc(C)c2[n-]c([S@@](=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12 ZINC000013448879 562964574 /nfs/dbraw/zinc/96/45/74/562964574.db2.gz VBXAKCZIQVITSV-WJOKGBTCSA-N -1 3 489.438 5.156 1 30 JKEFHM O=C(c1ccc(OCCN2CCCCC2)cc1)C1=C(c2ccccc2)CCc2cc([O-])ccc21 ZINC000013451370 562964718 /nfs/dbraw/zinc/96/47/18/562964718.db2.gz ADCVYCZOVJNONH-UHFFFAOYSA-N -1 3 453.582 5.997 1 30 JKEFHM CCCCCCCCCCCCCc1cc([N-]C(=O)Nc2c(C(C)C)cccc2C(C)C)on1 ZINC000014255551 563005641 /nfs/dbraw/zinc/00/56/41/563005641.db2.gz TZPGCGKYHPPJRL-UHFFFAOYSA-N -1 3 469.714 9.419 1 30 JKEFHM CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000023249283 563019908 /nfs/dbraw/zinc/01/99/08/563019908.db2.gz FTUJPAPOEPYXCC-UHFFFAOYSA-N -1 3 470.702 6.185 1 30 JKEFHM CCCCCN(CC(=O)N[O-])C(=O)CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H](C)CCC ZINC000026674200 563033490 /nfs/dbraw/zinc/03/34/90/563033490.db2.gz UDHGDEUNZHLECB-OAQYLSRUSA-N -1 3 498.624 5.026 1 30 JKEFHM CC(C)c1ccccc1SC1=C([O-])O[C@](CCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O ZINC000027855796 563051988 /nfs/dbraw/zinc/05/19/88/563051988.db2.gz KJQYXYWDDCUFQN-NDEPHWFRSA-N -1 3 494.657 5.116 1 30 JKEFHM CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N2CCNCC2)(c2ccccc2)OC1=O ZINC000027855796 563051990 /nfs/dbraw/zinc/05/19/90/563051990.db2.gz KJQYXYWDDCUFQN-NDEPHWFRSA-N -1 3 494.657 5.116 1 30 JKEFHM COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)cc1 ZINC000028013859 563054959 /nfs/dbraw/zinc/05/49/59/563054959.db2.gz DCKJVBKCWKQCLY-LJQANCHMSA-N -1 3 471.944 5.473 1 30 JKEFHM C=C(C)Cc1cc(Cl)cc(-c2c3cc(C(F)(F)F)ccc3n(C)c(=O)c2CCO)c1[O-] ZINC000028604455 563071691 /nfs/dbraw/zinc/07/16/91/563071691.db2.gz NAMYAGRRBMXMHB-UHFFFAOYSA-N -1 3 451.872 5.237 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704976 563075324 /nfs/dbraw/zinc/07/53/24/563075324.db2.gz DGLGSOVFFXQQCA-NPMXOYFQSA-N -1 3 493.843 6.212 1 30 JKEFHM CCCCCCCCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000034801734 563115642 /nfs/dbraw/zinc/11/56/42/563115642.db2.gz VOHTXZWPKONFAR-ISKFKSNPSA-N -1 3 483.738 5.646 1 30 JKEFHM CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000034801763 563115698 /nfs/dbraw/zinc/11/56/98/563115698.db2.gz ICZVHRMXNBNXEY-VWLOTQADSA-N -1 3 480.715 5.730 1 30 JKEFHM CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000034801762 563115707 /nfs/dbraw/zinc/11/57/07/563115707.db2.gz ICZVHRMXNBNXEY-RUZDIDTESA-N -1 3 480.715 5.730 1 30 JKEFHM CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176042 563123216 /nfs/dbraw/zinc/12/32/16/563123216.db2.gz OHGIUXCURGDCJA-UHFFFAOYSA-N -1 3 498.756 6.965 1 30 JKEFHM CCCCCCCCCCCCCCN1CCN(c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176016 563123243 /nfs/dbraw/zinc/12/32/43/563123243.db2.gz ADGVIZHVXUKABB-UHFFFAOYSA-N -1 3 456.675 6.189 1 30 JKEFHM CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1=O ZINC000036222307 563124479 /nfs/dbraw/zinc/12/44/79/563124479.db2.gz LZSVQKMVJAGPCP-UHFFFAOYSA-N -1 3 487.652 5.643 1 30 JKEFHM CCCCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1=O ZINC000036222307 563124481 /nfs/dbraw/zinc/12/44/81/563124481.db2.gz LZSVQKMVJAGPCP-UHFFFAOYSA-N -1 3 487.652 5.643 1 30 JKEFHM CCCCCCCCCCCCOc1cc(OC)c2c(=O)cc(-c3ccc([O-])c(O)c3)oc2c1OC ZINC000036241689 563124753 /nfs/dbraw/zinc/12/47/53/563124753.db2.gz HFUXXIGRYAWADS-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCCCCC[C@@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349812 563126681 /nfs/dbraw/zinc/12/66/81/563126681.db2.gz GSIONEDHGBVMKD-RUZDIDTESA-N -1 3 488.757 9.671 1 30 JKEFHM CCCCCCCCCCCCCC[C@@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000036349812 563126682 /nfs/dbraw/zinc/12/66/82/563126682.db2.gz GSIONEDHGBVMKD-RUZDIDTESA-N -1 3 488.757 9.671 1 30 JKEFHM CCCCCCCCCCCCCC[C@@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349812 563126683 /nfs/dbraw/zinc/12/66/83/563126683.db2.gz GSIONEDHGBVMKD-RUZDIDTESA-N -1 3 488.757 9.671 1 30 JKEFHM C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4O)c1 ZINC000038515913 563134972 /nfs/dbraw/zinc/13/49/72/563134972.db2.gz YVMBMEXRHOXCPM-IKQHHCORSA-N -1 3 486.696 7.641 1 30 JKEFHM CC(=O)N1c2cccc([O-])c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1sccc1OCc1ccccc1 ZINC000040395137 563139008 /nfs/dbraw/zinc/13/90/08/563139008.db2.gz OGNDAUXAYVQJGS-SANMLTNESA-N -1 3 488.609 6.196 1 30 JKEFHM Cc1ccc([C@@H](NC(=O)CNc2ccc(C#N)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899170 563154467 /nfs/dbraw/zinc/15/44/67/563154467.db2.gz BCFVSHYHUFFZEN-XMMPIXPASA-N -1 3 456.933 5.092 1 30 JKEFHM CCCCC1(CCCC)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3ccccc3N2)C1=O ZINC000040935973 563157856 /nfs/dbraw/zinc/15/78/56/563157856.db2.gz NIUSVPAKZUOQPY-UHFFFAOYSA-N -1 3 452.576 5.370 1 30 JKEFHM O=C(CCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc21)c1c[nH]c2ccc([N+](=O)[O-])cc21)N[O-] ZINC000043020382 563164981 /nfs/dbraw/zinc/16/49/81/563164981.db2.gz VSVDNXSUROYWOP-UHFFFAOYSA-N -1 3 465.466 5.053 1 30 in-vivo JKEFHM CCCCCCCCCCCCCCCCCCOc1c([O-])oc([C@@H](O)C[N+](C)(C)C)c1[O-] ZINC000043307593 563169419 /nfs/dbraw/zinc/16/94/19/563169419.db2.gz KOWFVXYQSLVSBE-UKILVPOCSA-O -1 3 470.715 6.027 1 30 JKEFHM O=C(Nc1nccs1)c1c([O-])c2cccc(C(F)(F)F)c2nc1C(F)(F)C(F)(F)F ZINC000043676469 563170866 /nfs/dbraw/zinc/17/08/66/563170866.db2.gz AYMVXSSIMLOUQH-UHFFFAOYSA-N -1 3 457.302 5.322 1 30 JKEFHM CCCCCCCCCCCCn1nnnc1[N-]C(=O)Nc1c(OC)cc(OC)cc1OC ZINC000043888626 563171208 /nfs/dbraw/zinc/17/12/08/563171208.db2.gz GEWZPBXDRPXPAB-UHFFFAOYSA-N -1 3 462.595 5.264 1 30 JKEFHM CCCCCCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043860806 563171231 /nfs/dbraw/zinc/17/12/31/563171231.db2.gz GTDNJVCQKKOHOA-RUZDIDTESA-N -1 3 484.589 6.639 1 30 JKEFHM CCCCCCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c([O-])c(O)c1 ZINC000044418288 563172701 /nfs/dbraw/zinc/17/27/01/563172701.db2.gz QOARMTXWUDEDFX-UHFFFAOYSA-N -1 3 477.730 8.355 1 30 JKEFHM COc1ccc(/C(=N/Cc2ccc(F)c(F)c2)c2ccc(=O)n(Cc3ccc(F)c(F)c3)c2)c([O-])c1 ZINC000045261632 563183351 /nfs/dbraw/zinc/18/33/51/563183351.db2.gz GLVCGVYCRVPPCE-QVAGMWBUSA-N -1 3 496.460 5.205 1 30 JKEFHM COc1ccc(/C(=N/Cc2ccc(C)cc2)c2ccc(=O)n(Cc3ccc(C)cc3)c2)c([O-])c1 ZINC000045317398 563187609 /nfs/dbraw/zinc/18/76/09/563187609.db2.gz DXIVJBCUENUHLL-QVIHXGFCSA-N -1 3 452.554 5.265 1 30 JKEFHM CCCCCCCCOc1ccc(Nc2nc(-c3cc(O)c([O-])c(O)c3)nc3ccccc32)cc1 ZINC000058590679 563208100 /nfs/dbraw/zinc/20/81/00/563208100.db2.gz WUVAGQLETQVZCB-UHFFFAOYSA-N -1 3 473.573 6.897 1 30 JKEFHM C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OCC)c2c1O[C@H](c1ccc(O)cc1OCC)CC2=O ZINC000085644900 291552402 /nfs/dbraw/zinc/55/24/02/291552402.db2.gz CVGRFFGIVPHZCP-SIBVEZHUSA-N -1 3 480.601 6.693 1 30 biogenic,in-vitro JKEFHM COC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)c1c(c(C)c([O-])c3c1O[C@H](c1ccccc1)CC3=O)O2 ZINC000013376820 560215561 /nfs/dbraw/zinc/21/55/61/560215561.db2.gz NJQFCQXFOHVYQJ-PMACEKPBSA-N -1 3 488.580 6.323 1 30 in-vitro JKEFHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775841 562925969 /nfs/dbraw/zinc/92/59/69/562925969.db2.gz RMQFSVTYXJBZAY-LNZCFHGRSA-N -1 3 481.976 6.209 1 30 JKEFHM COc1cc(OC)c([O-])c(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)c1 ZINC000013555538 562973728 /nfs/dbraw/zinc/97/37/28/562973728.db2.gz MIVHVQRQCMQQLI-LJQANCHMSA-N -1 3 471.340 5.932 1 30 JKEFHM CCCc1nc(-n2c(C)ccc2C)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832373 562999747 /nfs/dbraw/zinc/99/97/47/562999747.db2.gz SQTIVCDTIPYXNW-UHFFFAOYSA-N -1 3 462.561 5.010 1 30 JKEFHM CCCc1nc(-n2c(C)ccc2C)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832373 562999748 /nfs/dbraw/zinc/99/97/48/562999748.db2.gz SQTIVCDTIPYXNW-UHFFFAOYSA-N -1 3 462.561 5.010 1 30 JKEFHM COc1ccc(/C(=N/[O-])c2ccccc2C2=Nc3ccccc3[C@@H](NCc3ccccc3)O2)cc1C ZINC000017257013 563014026 /nfs/dbraw/zinc/01/40/26/563014026.db2.gz QNPWBEVUXCCDMS-AARAKKPCSA-N -1 3 477.564 6.127 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704971 563075312 /nfs/dbraw/zinc/07/53/12/563075312.db2.gz GJYFBGWPXHVUAZ-YCRPNKLZSA-N -1 3 493.843 6.212 1 30 JKEFHM COc1c(C)c2c(cc1[O-])[C@]1(C)CC[C@@]3(C)[C@@H]4C[C@@H](C)C(=O)C[C@]4(C)CC[C@]3(C)C1=CC2=O ZINC000028976871 563090219 /nfs/dbraw/zinc/09/02/19/563090219.db2.gz NNCQRNXEJJHZRF-OVCIZJMLSA-N -1 3 450.619 6.311 1 30 JKEFHM CCCCCCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(C)cc1)n1nc(-c3ccco3)nc21 ZINC000034800688 563115299 /nfs/dbraw/zinc/11/52/99/563115299.db2.gz ZBDBVDWBJJEVCU-UHFFFAOYSA-N -1 3 486.580 6.047 1 30 JKEFHM CCCCCCCCc1nc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)no1 ZINC000034801594 563115526 /nfs/dbraw/zinc/11/55/26/563115526.db2.gz YGMWKTPSQYSKCR-UHFFFAOYSA-N -1 3 454.596 5.468 1 30 JKEFHM CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)n1 ZINC000034801596 563115559 /nfs/dbraw/zinc/11/55/59/563115559.db2.gz SKAIYDIZVHALMK-UHFFFAOYSA-N -1 3 469.676 6.541 1 30 JKEFHM CCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C ZINC000034801767 563115727 /nfs/dbraw/zinc/11/57/27/563115727.db2.gz MSDABIFBXLTNAU-KIFXHHALSA-N -1 3 475.674 5.047 1 30 JKEFHM CC(C)CN(CCCCc1ccccc1)C(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[O-] ZINC000035271710 563119708 /nfs/dbraw/zinc/11/97/08/563119708.db2.gz MJDFVHNVTWGIOK-MUUNZHRXSA-N -1 3 488.628 5.651 1 30 JKEFHM CCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1 ZINC000036176013 563123253 /nfs/dbraw/zinc/12/32/53/563123253.db2.gz GECFBNZUIZKPOM-UHFFFAOYSA-N -1 3 484.729 6.969 1 30 JKEFHM CCCCCCCCCCc1c([O-])c2c(=O)cc(OC)c(OC)c-2oc1-c1ccc(O)c(O)c1 ZINC000036222857 563124609 /nfs/dbraw/zinc/12/46/09/563124609.db2.gz AUKYBFKDGFZPGM-UHFFFAOYSA-N -1 3 470.562 6.277 1 30 JKEFHM CCCCCCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc([O-])c(O)c1 ZINC000036222874 563124630 /nfs/dbraw/zinc/12/46/30/563124630.db2.gz PPEPGYJWPRHNNI-UHFFFAOYSA-N -1 3 484.589 6.580 1 30 JKEFHM CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c1=O ZINC000036241693 563124728 /nfs/dbraw/zinc/12/47/28/563124728.db2.gz CUEZEILEPKMIPO-UHFFFAOYSA-N -1 3 456.535 6.105 1 30 JKEFHM CCCCCCCCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc([O-])c(O)c3)cc(=O)c12 ZINC000036241675 563124761 /nfs/dbraw/zinc/12/47/61/563124761.db2.gz NRVYXEXIXSRTPV-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c21 ZINC000036241714 563124763 /nfs/dbraw/zinc/12/47/63/563124763.db2.gz FXSMVTVTFFMHHO-UHFFFAOYSA-N -1 3 470.562 6.408 1 30 JKEFHM CCCCCCCCCCCC[C@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349799 563126720 /nfs/dbraw/zinc/12/67/20/563126720.db2.gz LEDQBNIMRCRVQS-QHCPKHFHSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCC[C@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000036349799 563126721 /nfs/dbraw/zinc/12/67/21/563126721.db2.gz LEDQBNIMRCRVQS-QHCPKHFHSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCC[C@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349799 563126722 /nfs/dbraw/zinc/12/67/22/563126722.db2.gz LEDQBNIMRCRVQS-QHCPKHFHSA-N -1 3 460.703 8.891 1 30 JKEFHM CCCCCCCCCCCCn1nnnc1[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349971 563126803 /nfs/dbraw/zinc/12/68/03/563126803.db2.gz WHYDGYMWIGMGGL-UHFFFAOYSA-N -1 3 456.679 7.485 1 30 JKEFHM C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c([O-])cc(CCCCC)c(C(=O)OCCc2ccccc2)c1O ZINC000040424904 563142992 /nfs/dbraw/zinc/14/29/92/563142992.db2.gz XDLDYYOMZPKYKS-LOSJGSFVSA-N -1 3 462.630 7.246 1 30 JKEFHM CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000043640858 563170830 /nfs/dbraw/zinc/17/08/30/563170830.db2.gz SSMJVIDPXPUXJL-UHFFFAOYSA-N -1 3 484.729 7.041 1 30 JKEFHM CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000043640914 563170890 /nfs/dbraw/zinc/17/08/90/563170890.db2.gz XAMMNGLTSLJWNO-UHFFFAOYSA-N -1 3 456.675 6.261 1 30 JKEFHM CCCCCCCCCCCCOc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043815854 563171111 /nfs/dbraw/zinc/17/11/11/563171111.db2.gz WNEDSAXKJTYHLK-SANMLTNESA-N -1 3 470.606 7.113 1 30 JKEFHM Cc1cc(I)cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1 ZINC000045260498 563183228 /nfs/dbraw/zinc/18/32/28/563183228.db2.gz KDTOBOGOASPAPF-UHFFFAOYSA-N -1 3 486.269 5.619 1 30 JKEFHM COc1cc2ncnc(N[C@@H](C)c3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)N[O-] ZINC000045356568 563192462 /nfs/dbraw/zinc/19/24/62/563192462.db2.gz XDFXVPOVSDJRPC-INIZCTEOSA-N -1 3 472.973 5.300 1 30 JKEFHM COc1cc2c(cc1OCCCCCCC(=O)N[O-])ncnc2Nc1ccc(F)c(Cl)c1 ZINC000045357546 563192598 /nfs/dbraw/zinc/19/25/98/563192598.db2.gz SOCMOTGNRXRMOH-UHFFFAOYSA-N -1 3 462.909 5.009 1 30 JKEFHM CC(C)(C)c1ccc(-n2cc(-c3cccc(NC(=O)CCCCCCC(=O)N[O-])c3)nn2)cc1 ZINC000049067926 563200873 /nfs/dbraw/zinc/20/08/73/563200873.db2.gz WBTPMQZRDAEZFY-UHFFFAOYSA-N -1 3 463.582 5.016 1 30 JKEFHM O=C([N-]c1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn21)C(c1ccccc1)c1ccccc1 ZINC000049070897 563201249 /nfs/dbraw/zinc/20/12/49/563201249.db2.gz IXVJBXQKRKEKDC-UHFFFAOYSA-N -1 3 488.507 5.992 1 30 JKEFHM CC(=O)c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]c2c(F)ccc(F)c2c1=O ZINC000049878395 563204523 /nfs/dbraw/zinc/20/45/23/563204523.db2.gz VMYZPXZWGRNDJA-UHFFFAOYSA-N -1 3 450.285 6.202 1 30 JKEFHM C=C(C)[C@H](CC=C(C)C)CCc1c([O-])cc(OCC)c2c1O[C@@H](c1ccc(O)cc1OCC)CC2=O ZINC000085644902 560067227 /nfs/dbraw/zinc/06/72/27/560067227.db2.gz FOJJPMSLKZUINB-NFQMXDRXSA-N -1 3 494.628 7.083 1 30 biogenic,in-vitro JKEFHM CCCCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc([O-])c(O)c1 ZINC000002014145 562924597 /nfs/dbraw/zinc/92/45/97/562924597.db2.gz FPSZQGGFAOONEH-UHFFFAOYSA-N -1 3 456.535 5.800 1 30 JKEFHM COc1cc(CC[C@H](CCCc2ccccc2)OC(=S)[N-]CCc2ccccc2)ccc1O ZINC000013489523 562968787 /nfs/dbraw/zinc/96/87/87/562968787.db2.gz KMPBMVFGGCPLNN-VWLOTQADSA-N -1 3 463.643 6.270 1 30 JKEFHM CC(C)=CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013740814 562986950 /nfs/dbraw/zinc/98/69/50/562986950.db2.gz PXSVVKFDCDWHOU-RUZDIDTESA-N -1 3 482.532 5.503 1 30 JKEFHM CC(C)=CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013740814 562986952 /nfs/dbraw/zinc/98/69/52/562986952.db2.gz PXSVVKFDCDWHOU-RUZDIDTESA-N -1 3 482.532 5.503 1 30 JKEFHM C=C(C)CCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC ZINC000013780893 562992059 /nfs/dbraw/zinc/99/20/59/562992059.db2.gz LKBRIPNKLIPOEQ-QSEAXJEQSA-N -1 3 486.653 5.059 1 30 JKEFHM COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000028093922 563055790 /nfs/dbraw/zinc/05/57/90/563055790.db2.gz KCSUHOHSUABJRK-LJQANCHMSA-N -1 3 478.980 5.238 1 30 JKEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000028604490 563071688 /nfs/dbraw/zinc/07/16/88/563071688.db2.gz NCUVJJQFVNGBTQ-LJAQVGFWSA-N -1 3 494.591 5.481 1 30 JKEFHM CC(C)=CCc1c(C)c2c3c(c1[O-])C(=O)C1=C(C4C=CC(C)(C)O[C@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1 ZINC000028637950 563071947 /nfs/dbraw/zinc/07/19/47/563071947.db2.gz XBJUOMGRRJXLNS-DJYUFEDWSA-N -1 3 490.596 5.410 1 30 JKEFHM COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C)c(O)c([O-])cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000028976868 563090177 /nfs/dbraw/zinc/09/01/77/563090177.db2.gz QHONUEZGTQYXKH-NLVUKCNFSA-N -1 3 480.645 6.373 1 30 JKEFHM CC(C)(C)c1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O ZINC000029038273 563090690 /nfs/dbraw/zinc/09/06/90/563090690.db2.gz XTJSREQMJIUFPW-MAXIIEAYSA-N -1 3 481.618 5.300 1 30 JKEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035272816 563119836 /nfs/dbraw/zinc/11/98/36/563119836.db2.gz OLZIDQKFMIKNAM-HHHXNRCGSA-N -1 3 466.537 5.126 1 30 JKEFHM CSC(C)=NOC(=O)N(C)SN(C(=O)[N-]C(=O)c1ccccc1Cl)c1ccc(F)cc1 ZINC000035324833 563120069 /nfs/dbraw/zinc/12/00/69/563120069.db2.gz MQWFPLYQEMUJDY-FSJBWODESA-N -1 3 484.962 5.164 1 30 JKEFHM O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1)N[O-] ZINC000040576770 563146610 /nfs/dbraw/zinc/14/66/10/563146610.db2.gz GNROOOCUIUTCOJ-VWLOTQADSA-N -1 3 489.572 5.043 1 30 JKEFHM CCCCCCCCCCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043860804 563171234 /nfs/dbraw/zinc/17/12/34/563171234.db2.gz GTDNJVCQKKOHOA-VWLOTQADSA-N -1 3 484.589 6.639 1 30 JKEFHM N#Cc1ccc(NC(=NCc2ccc(Cl)cc2Cl)Nc2cccc(Cl)c2Cl)c([O-])c1 ZINC000045210901 563179486 /nfs/dbraw/zinc/17/94/86/563179486.db2.gz XOTJAHNURKMXSO-UHFFFAOYSA-N -1 3 480.182 6.767 1 30 JKEFHM CCCCCCCCCCCCCCCCCC(=O)c1[n-]nc2c1C(=O)N(C1CCCCC1)C2=O ZINC000049784848 563203733 /nfs/dbraw/zinc/20/37/33/563203733.db2.gz VKOSWMSSZOPXEJ-UHFFFAOYSA-N -1 3 485.713 7.783 1 30 JKEFHM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(C1CCCCC1)C2=O ZINC000049784848 563203734 /nfs/dbraw/zinc/20/37/34/563203734.db2.gz VKOSWMSSZOPXEJ-UHFFFAOYSA-N -1 3 485.713 7.783 1 30 JKEFHM C=C(C)[C@H](CC=C(C)C)CCc1c([O-])cc(OCC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O ZINC000059586442 291553355 /nfs/dbraw/zinc/55/33/55/291553355.db2.gz TVQPJBQEUAIJTO-XNOIXWDWSA-N -1 3 482.573 5.361 1 30 biogenic,in-vitro JKEFHM C[C@H]1C(=O)C=C([O-])[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C=O ZINC000103580832 560051760 /nfs/dbraw/zinc/05/17/60/560051760.db2.gz AMUPGQDWRLJVQB-AXUVTDHSSA-N -1 3 454.695 6.815 1 30 biogenic,in-vitro JKEFHM C[C@H]1C([O-])=CC(=O)[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C=O ZINC000103580832 560051761 /nfs/dbraw/zinc/05/17/61/560051761.db2.gz AMUPGQDWRLJVQB-AXUVTDHSSA-N -1 3 454.695 6.815 1 30 biogenic,in-vitro JKEFHM CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](OC(=O)c4ccc([O-])c(O)c4)C[C@]3(C)C2C(=O)C1=O ZINC000085967772 560066125 /nfs/dbraw/zinc/06/61/25/560066125.db2.gz ODFVSDJLTCHLCV-CRYYWNKWSA-N -1 3 450.531 5.293 1 30 biogenic,in-vitro JKEFHM C=CC(C)(C)c1c(O)cc(=O)c2c([O-])c3c(oc1-2)CC(=O)C(=O)C3(CC=C(C)C)CC=C(C)C ZINC000015121025 560228779 /nfs/dbraw/zinc/22/87/79/560228779.db2.gz PJKSIBQLLLINDT-UHFFFAOYSA-N -1 3 464.558 6.100 1 30 in-vitro JKEFHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775842 562925975 /nfs/dbraw/zinc/92/59/75/562925975.db2.gz RMQFSVTYXJBZAY-GUENPUJISA-N -1 3 481.976 6.209 1 30 JKEFHM CCCCCCCCCCCCc1cc([N-]C(=O)Nc2c(C(C)C)cccc2C(C)C)on1 ZINC000014255555 563005657 /nfs/dbraw/zinc/00/56/57/563005657.db2.gz CYWOEDOCMPEDFM-UHFFFAOYSA-N -1 3 455.687 9.029 1 30 JKEFHM CCCCCCCCCCCCn1nnc(CS(=O)(=O)[N-]c2c(C(C)C)cccc2C(C)C)n1 ZINC000014277118 563005760 /nfs/dbraw/zinc/00/57/60/563005760.db2.gz LORAOORNIXSREL-UHFFFAOYSA-N -1 3 491.746 6.783 1 30 JKEFHM CCCCCCCCCCCCSC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000014294401 563005793 /nfs/dbraw/zinc/00/57/93/563005793.db2.gz ZXUJNSSXXWBULD-UHFFFAOYSA-N -1 3 483.784 7.856 1 30 JKEFHM COc1ccc(/C(=N/[O-])c2ccccc2C2=Nc3ccccc3[C@H](NCc3ccccc3)O2)cc1C ZINC000017257017 563014058 /nfs/dbraw/zinc/01/40/58/563014058.db2.gz QNPWBEVUXCCDMS-KGSOGSBTSA-N -1 3 477.564 6.127 1 30 JKEFHM CS(=O)(=O)[N-]c1ccc(CNC(=S)Nc2c3ccccc3cc3ccccc32)cc1F ZINC000028525104 563067482 /nfs/dbraw/zinc/06/74/82/563067482.db2.gz LAAUOXYIMNXPNY-UHFFFAOYSA-N -1 3 453.564 5.402 1 30 JKEFHM C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028704956 563075321 /nfs/dbraw/zinc/07/53/21/563075321.db2.gz QFWQTAKOHPUNGY-MGPUTAFESA-N -1 3 493.843 6.212 1 30 JKEFHM CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)[N-]c4ccccc4)ccc32)o1 ZINC000034801598 563115595 /nfs/dbraw/zinc/11/55/95/563115595.db2.gz DFFJRFOVPUGAIZ-UHFFFAOYSA-N -1 3 453.608 6.073 1 30 JKEFHM CCCCCCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801751 563115705 /nfs/dbraw/zinc/11/57/05/563115705.db2.gz GJIKNAOMJVWUCN-RPBOFIJWSA-N -1 3 489.701 5.063 1 30 JKEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000035272330 563119687 /nfs/dbraw/zinc/11/96/87/563119687.db2.gz ZNTVUPVQWABDIN-LJAQVGFWSA-N -1 3 494.591 5.415 1 30 JKEFHM COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)[N-]C(C)=O)cc1 ZINC000035273365 563119804 /nfs/dbraw/zinc/11/98/04/563119804.db2.gz GRFWRDPKFXVUGY-OUKQBFOZSA-N -1 3 485.561 5.758 1 30 JKEFHM CCCCCCCCCCc1c([O-])c2c(=O)c(OC)c(OC)cc-2oc1-c1ccc(O)c(O)c1 ZINC000036222840 563124640 /nfs/dbraw/zinc/12/46/40/563124640.db2.gz GRJCFXOCPQYKLO-UHFFFAOYSA-N -1 3 470.562 6.277 1 30 JKEFHM CCCCCCCCCCCCOc1cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c2c(OC)c1OC ZINC000036241665 563124744 /nfs/dbraw/zinc/12/47/44/563124744.db2.gz RLGISJYYVSAJCM-UHFFFAOYSA-N -1 3 498.616 7.188 1 30 JKEFHM CCCCCCCCCCCCOc1c(OC)cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc1-2 ZINC000036241695 563124749 /nfs/dbraw/zinc/12/47/49/563124749.db2.gz RPRNEVMEBPBKTL-UHFFFAOYSA-N -1 3 484.589 6.885 1 30 JKEFHM CCCCCCCCCCCCOc1cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc-2c1OC ZINC000036241725 563124770 /nfs/dbraw/zinc/12/47/70/563124770.db2.gz MMRPWFXUDCGZJT-UHFFFAOYSA-N -1 3 484.589 6.885 1 30 JKEFHM CCCCCCCCCCCCn1nnnc1CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000036349888 563126678 /nfs/dbraw/zinc/12/66/78/563126678.db2.gz VSNRBVUVUKNPAU-UHFFFAOYSA-N -1 3 491.746 6.783 1 30 JKEFHM Cc1ccc([C@H](NC(=O)CNc2ccc(C#N)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899167 563154460 /nfs/dbraw/zinc/15/44/60/563154460.db2.gz BCFVSHYHUFFZEN-DEOSSOPVSA-N -1 3 456.933 5.092 1 30 JKEFHM O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1[O-] ZINC000043012958 563164306 /nfs/dbraw/zinc/16/43/06/563164306.db2.gz GVIWYJLWYJQDSM-WYMPLXKRSA-N -1 3 499.162 5.176 1 30 JKEFHM CCCCCCCCOc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OCCCCCCCC ZINC000043470229 563170123 /nfs/dbraw/zinc/17/01/23/563170123.db2.gz GZFWNLYHCIBBCV-UHFFFAOYSA-N -1 3 494.672 8.644 1 30 JKEFHM CCCCCCCCCCCCOc1cc([O-])c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O ZINC000043815857 563171122 /nfs/dbraw/zinc/17/11/22/563171122.db2.gz WNEDSAXKJTYHLK-AREMUKBSSA-N -1 3 470.606 7.113 1 30 JKEFHM CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)OCC)c2)cc1Cc1nnn[n-]1 ZINC000044247003 563172019 /nfs/dbraw/zinc/17/20/19/563172019.db2.gz HCCHHNFTZKTVHY-UHFFFAOYSA-N -1 3 492.620 5.718 1 30 JKEFHM CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)OCC)c2)cc1Cc1nn[n-]n1 ZINC000044247003 563172020 /nfs/dbraw/zinc/17/20/20/563172020.db2.gz HCCHHNFTZKTVHY-UHFFFAOYSA-N -1 3 492.620 5.718 1 30 JKEFHM O=[N+]([O-])c1ccc(NC(=N[C@@H]2CCCc3ccccc32)Nc2ccccc2Br)c([O-])c1 ZINC000045192731 563176428 /nfs/dbraw/zinc/17/64/28/563176428.db2.gz QHYMPKFDPISNNE-LJQANCHMSA-N -1 3 481.350 5.830 1 30 JKEFHM COc1cc(CN=C(Nc2ccc(-c3ccccc3)cc2)Nc2ccc(C#N)cc2[O-])cc(OC)c1 ZINC000045193650 563176782 /nfs/dbraw/zinc/17/67/82/563176782.db2.gz PFKXTYHMLFSAFT-UHFFFAOYSA-N -1 3 478.552 6.028 1 30 JKEFHM