smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2ccc(CN(C)C)cc2)C(=O)[O-])cc1 ZINC000004137618 561694022 /nfs/dbraw/zinc/69/40/22/561694022.db2.gz KQBFGNMCYBISJJ-UUWRZZSWSA-N -1 1 603.719 6.672 1 10 KKCFMM COc1cc2c(c([O-])c1[C@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000049841249 562688148 /nfs/dbraw/zinc/68/81/48/562688148.db2.gz RVMDRFGVGIPJRT-STEKTNRRSA-N -1 1 718.843 9.082 1 10 KKCFMM CCN(CC)c1ccc(/C=C/C2=NN(c3cccc(S(=O)(=O)[O-])c3)[C@]3(C2)SCC(=O)N3c2nc3ccccc3s2)cc1 ZINC000073278467 562737352 /nfs/dbraw/zinc/73/73/52/562737352.db2.gz XVOPTXISUUVNFQ-IRFZZDGWSA-N -1 1 619.794 6.103 1 10 KKCFMM CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000082153980 562740262 /nfs/dbraw/zinc/74/02/62/562740262.db2.gz BBLKHBOCIABIID-BUFPPZMGSA-N -1 1 529.687 5.108 1 10 KKCFMM O=C(Cc1ccc(Cl)c(Cl)c1)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000101060743 562808983 /nfs/dbraw/zinc/80/89/83/562808983.db2.gz SFKBCCINFGAJIW-UHFFFAOYSA-N -1 1 508.188 6.650 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(Cl)cc1 ZINC000103236076 562818787 /nfs/dbraw/zinc/81/87/87/562818787.db2.gz XREINAJFMKFZGM-SANMLTNESA-N -1 1 543.896 5.221 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1Br ZINC000103236062 562818799 /nfs/dbraw/zinc/81/87/99/562818799.db2.gz BZQYJYBVVMPXAL-AREMUKBSSA-N -1 1 588.347 5.330 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(Br)cc1 ZINC000103236052 562818832 /nfs/dbraw/zinc/81/88/32/562818832.db2.gz ODPNGIXKTWKIRQ-SANMLTNESA-N -1 1 588.347 5.330 1 10 KKCFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(N(C)C)cc2)C1=O ZINC000114059573 562827505 /nfs/dbraw/zinc/82/75/05/562827505.db2.gz RFWGIZMRALGUEU-VWLOTQADSA-N -1 1 589.577 5.644 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582292 562845528 /nfs/dbraw/zinc/84/55/28/562845528.db2.gz XHBXQCPNROVKPY-DWEWYUIOSA-N -1 1 675.576 7.374 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582750 562845560 /nfs/dbraw/zinc/84/55/60/562845560.db2.gz ISFQKNOYBDCWCD-PRDAIKMNSA-N -1 1 659.121 6.860 1 10 KKCFMM CC(C)(C)c1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(-c2ccccc2)n1-c1ccc(Br)cc1 ZINC000169330194 562858669 /nfs/dbraw/zinc/85/86/69/562858669.db2.gz ISQOWBPWRFPPSW-UHFFFAOYSA-N -1 1 508.441 5.119 1 10 KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579515 561696930 /nfs/dbraw/zinc/69/69/30/561696930.db2.gz USPHNCUDUYAUCJ-BZQUYTCOSA-N -1 1 588.132 6.146 1 10 KKCFMM O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c(O)c(C[N@@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1[O-] ZINC000028861952 561971786 /nfs/dbraw/zinc/97/17/86/561971786.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -1 1 540.616 5.169 1 10 KKCFMM O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c(O)c(C[N@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1[O-] ZINC000028861952 561971788 /nfs/dbraw/zinc/97/17/88/561971788.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -1 1 540.616 5.169 1 10 KKCFMM O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c([O-])c(C[N@@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1O ZINC000028861952 561971789 /nfs/dbraw/zinc/97/17/89/561971789.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -1 1 540.616 5.169 1 10 KKCFMM O=C([O-])[C@@H]1CCC[NH+]1Cc1cc2ccccc2c(-c2c([O-])c(C[N@H+]3CCC[C@H]3C(=O)[O-])cc3ccccc32)c1O ZINC000028861952 561971791 /nfs/dbraw/zinc/97/17/91/561971791.db2.gz VBMIEMKNAAGUPX-UIOOFZCWSA-N -1 1 540.616 5.169 1 10 KKCFMM O=C(Cc1ccccc1)Oc1c2c3cc(O)c(O)cc3oc2c([O-])c(-c2ccc(O)cc2)c1OC(=O)Cc1ccccc1 ZINC000043152927 562646452 /nfs/dbraw/zinc/64/64/52/562646452.db2.gz FMUSGJFTMXBKQN-UHFFFAOYSA-N -1 1 576.557 6.372 1 10 KKCFMM O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Br)cc(Br)c1[O-] ZINC000045389694 562662510 /nfs/dbraw/zinc/66/25/10/562662510.db2.gz XCGWRJUUHHWCDA-UHFFFAOYSA-N -1 1 508.185 6.291 1 10 KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccccc3O)C2)cc1 ZINC000073331697 562738167 /nfs/dbraw/zinc/73/81/67/562738167.db2.gz BZOPBYDIPQRQIE-VWLOTQADSA-N -1 1 618.584 5.582 1 10 KKCFMM Cc1cc([N-]S(=O)(=O)c2ccc(/N=N/c3c(C)n(-c4ccc(S(=O)(=O)Nc5ccncn5)cc4)nc3Nc3ccccc3)cc2)no1 ZINC000082182229 562742203 /nfs/dbraw/zinc/74/22/03/562742203.db2.gz ZKACPEZNSSVIGA-XAHDOWKMSA-N -1 1 670.737 6.028 1 10 KKCFMM COc1cc2c(c([O-])c1[C@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000095615737 562787485 /nfs/dbraw/zinc/78/74/85/562787485.db2.gz NJNLSHFEGBVWNG-GTOYXRPOSA-N -1 1 786.962 10.808 1 10 KKCFMM COc1cc2c(c([O-])c1[C@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000095615739 562787507 /nfs/dbraw/zinc/78/75/07/562787507.db2.gz NJNLSHFEGBVWNG-GOHVIOFYSA-N -1 1 786.962 10.808 1 10 KKCFMM C[C@H](C(=O)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(Br)cc1 ZINC000101066524 562808964 /nfs/dbraw/zinc/80/89/64/562808964.db2.gz FNTYROZYBGVONW-AWEZNQCLSA-N -1 1 532.221 6.667 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1Cl ZINC000103236088 562818817 /nfs/dbraw/zinc/81/88/17/562818817.db2.gz QUPLOXUNVLUZKY-SANMLTNESA-N -1 1 543.896 5.221 1 10 KKCFMM O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c31)CCCC2)c1cc(=O)c2cc(O)c([O-])cc2o1 ZINC000084618919 562745167 /nfs/dbraw/zinc/74/51/67/562745167.db2.gz CHOPUPNENHIZKQ-UHFFFAOYSA-N -1 1 626.581 7.901 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1c2ccccc2cc2ccccc21 ZINC000103236048 562818772 /nfs/dbraw/zinc/81/87/72/562818772.db2.gz KCCHUYDBXIMNPM-UMSFTDKQSA-N -1 1 609.571 6.874 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1c2ccccc2cc2ccccc21 ZINC000103236050 562818814 /nfs/dbraw/zinc/81/88/14/562818814.db2.gz KCCHUYDBXIMNPM-UUWRZZSWSA-N -1 1 609.571 6.874 1 10 KKCFMM CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c43)c([O-])c3ccccc23)cc1 ZINC000103267376 562822399 /nfs/dbraw/zinc/82/23/99/562822399.db2.gz IJDXTLPHQZHCEW-UHFFFAOYSA-N -1 1 505.625 5.461 1 10 KKCFMM O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1ccc(-c2ccccc2)cc1 ZINC000103267399 562822431 /nfs/dbraw/zinc/82/24/31/562822431.db2.gz UCLRPAKBFDLSTO-UHFFFAOYSA-N -1 1 525.615 5.831 1 10 KKCFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(N(C)C)cc2)C1=O ZINC000114059571 562827463 /nfs/dbraw/zinc/82/74/63/562827463.db2.gz RFWGIZMRALGUEU-RUZDIDTESA-N -1 1 589.577 5.644 1 10 KKCFMM CCCCc1[nH+]c2cc(OC)cc(C(=O)[O-])c2n1Cc1ccc(N(CC)[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000066066018 562709223 /nfs/dbraw/zinc/70/92/23/562709223.db2.gz PIYCIQKRVOYHCA-MHZLTWQESA-N -1 1 515.610 5.786 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(Cl)c1 ZINC000103236084 562818823 /nfs/dbraw/zinc/81/88/23/562818823.db2.gz JTZKFJUKTHLBQW-AREMUKBSSA-N -1 1 543.896 5.221 1 10 KKCFMM O=S(=O)(Nc1cc(Sc2ncnc3nc[nH]c32)c([O-])c2ccccc12)c1ccc(C(F)(F)F)cc1 ZINC000103267391 562822450 /nfs/dbraw/zinc/82/24/50/562822450.db2.gz HJPDXFIHCYPEKU-UHFFFAOYSA-N -1 1 517.514 5.183 1 10 KKCFMM CC(C)c1ccc2c(c1)n(C(=O)c1ccc(C(C)(C)C)cc1)c1c([O-])c(O)c(O)cc1/c2=N/c1ccc(Oc2ccccc2)cc1 ZINC000213835049 562877223 /nfs/dbraw/zinc/87/72/23/562877223.db2.gz OHKYOKMELIFONA-QZQBIAJISA-N -1 1 612.726 9.045 1 10 KKCFMM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000036179293 562049895 /nfs/dbraw/zinc/04/98/95/562049895.db2.gz LXKDAESPBPCSJF-PTSWNOGYSA-N -1 1 500.444 6.117 1 10 KKCFMM O=C(CCCc1ncc(C(F)(F)F)cc1C1CCCCC1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1 ZINC000058468668 562697996 /nfs/dbraw/zinc/69/79/96/562697996.db2.gz MGXGARCSUBXDKM-UHFFFAOYSA-N -1 1 531.402 6.774 1 10 KKCFMM CCCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096929414 562803044 /nfs/dbraw/zinc/80/30/44/562803044.db2.gz CINAPDHASDEDBY-UHFFFAOYSA-N -1 1 555.057 5.704 1 10 KKCFMM COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)ccc2[O-])N3)cc1 ZINC000150582820 562845603 /nfs/dbraw/zinc/84/56/03/562845603.db2.gz IBHLSBQRYPPZFM-SCAVLVJOSA-N -1 1 671.157 6.729 1 10 KKCFMM Cc1cc(O)c2c(=O)c3c([O-])c([C@@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@@H]6CCCC[NH2+]6)c(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 ZINC000085637240 571786437 /nfs/dbraw/zinc/78/64/37/571786437.db2.gz ROFJUMITFMRBRF-HOTGVXAUSA-N -1 1 670.718 6.710 1 10 endogenous,in-man KKCFMM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)[O-])cc1 ZINC000012358128 561710347 /nfs/dbraw/zinc/71/03/47/561710347.db2.gz XQLNYDBVDXBJPE-UUWRZZSWSA-N -1 1 603.719 6.672 1 10 KKCFMM O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3ccccc3OC(F)(F)F)ccc(O)c12 ZINC000013879130 561735494 /nfs/dbraw/zinc/73/54/94/561735494.db2.gz IKLZZXGYISJRGG-UHFFFAOYSA-N -1 1 511.861 5.518 3 10 KKCFMM O=S(=O)(Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000028951312 561981581 /nfs/dbraw/zinc/98/15/81/561981581.db2.gz INIGYELKYNCCCS-UHFFFAOYSA-N -1 1 546.475 8.501 1 10 KKCFMM CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000036179286 562049974 /nfs/dbraw/zinc/04/99/74/562049974.db2.gz LXKDAESPBPCSJF-AKCHCHLHSA-N -1 1 500.444 6.117 1 10 KKCFMM CC(C)=CCC/C(C)=C/Cc1c2c(c(=O)c3c([O-])c(CC=C(C)C)c(-c4cc(O)c(O)cc4O)oc1-3)C=CC(C)(C)O2 ZINC000085739890 560066798 /nfs/dbraw/zinc/06/67/98/560066798.db2.gz VNXJJFDQGUBMJQ-CIAFOILYSA-N -1 1 572.698 8.211 1 10 biogenic,in-vitro KKCFMM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(C)cc(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793439 562684845 /nfs/dbraw/zinc/68/48/45/562684845.db2.gz XEMDKWBGKBXSNA-NRFANRHFSA-N -1 1 605.389 8.315 1 10 KKCFMM CCCCc1[nH+]c2cc(OC)cc(C(=O)[O-])c2n1Cc1ccc(N(CC)[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000066066019 562709250 /nfs/dbraw/zinc/70/92/50/562709250.db2.gz PIYCIQKRVOYHCA-HHHXNRCGSA-N -1 1 515.610 5.786 1 10 KKCFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]1(c2cccc(O)c2O)Oc2cc([O-])cc(O)c2C(=O)[C@@H]1O ZINC000072176396 562731605 /nfs/dbraw/zinc/73/16/05/562731605.db2.gz JAKJQYYMYOIRIK-RPGACVNKSA-N -1 1 508.611 6.150 1 10 KKCFMM COc1c(O)c2c(=O)c3c(CC=C(C)C)c(CC=C(C)C)c([O-])c(O)c3oc2c(CC=C(C)C)c1OC ZINC000084690339 562749568 /nfs/dbraw/zinc/74/95/68/562749568.db2.gz IQNPUQHPYVLXPC-UHFFFAOYSA-N -1 1 508.611 6.606 1 10 KKCFMM CC(C)COCc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096270787 562793385 /nfs/dbraw/zinc/79/33/85/562793385.db2.gz ATNLLYCUBYIKDJ-UHFFFAOYSA-N -1 1 555.057 5.560 1 10 KKCFMM C[C@@H](C(=O)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(Br)cc1 ZINC000101066530 562808987 /nfs/dbraw/zinc/80/89/87/562808987.db2.gz FNTYROZYBGVONW-CQSZACIVSA-N -1 1 532.221 6.667 1 10 KKCFMM C[C@H](C(=O)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1cccc2ccccc21 ZINC000101066815 562808994 /nfs/dbraw/zinc/80/89/94/562808994.db2.gz WNKFBHUJKVXLLX-KRWDZBQOSA-N -1 1 503.385 7.057 1 10 KKCFMM O=C(Sc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[n-]1)c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000103265437 562822114 /nfs/dbraw/zinc/82/21/14/562822114.db2.gz RICVUWQNYMUZAF-UHFFFAOYSA-N -1 1 520.410 6.308 1 10 KKCFMM COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@@](C)(c2cc(Cl)ccc2[O-])N3)cc1 ZINC000150582818 562845621 /nfs/dbraw/zinc/84/56/21/562845621.db2.gz IBHLSBQRYPPZFM-FOEBFOTMSA-N -1 1 671.157 6.729 1 10 KKCFMM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)[O-])cc1 ZINC000012358127 561710289 /nfs/dbraw/zinc/71/02/89/561710289.db2.gz XQLNYDBVDXBJPE-UMSFTDKQSA-N -1 1 603.719 6.672 1 10 KKCFMM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccc(CN(C)C)cc2)C(=O)[O-])cc1 ZINC000012358123 561710311 /nfs/dbraw/zinc/71/03/11/561710311.db2.gz KQBFGNMCYBISJJ-UMSFTDKQSA-N -1 1 603.719 6.672 1 10 KKCFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc3c(c2)C(=O)c2ccccc2C3=O)[n-]c1=O ZINC000028529399 561933950 /nfs/dbraw/zinc/93/39/50/561933950.db2.gz XQHVUJMMWLRKNK-UHFFFAOYSA-N -1 1 521.425 6.044 1 10 KKCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)[C@@H]2Cc1ccccc1 ZINC000029123243 561996557 /nfs/dbraw/zinc/99/65/57/561996557.db2.gz QYBXNIJIZCIBOV-LJQANCHMSA-N -1 1 521.897 6.317 1 10 KKCFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)/C(=C/c5cccs5)N=C4c4ccccc4)n3)cc2)cc1Cl ZINC000082186456 562742462 /nfs/dbraw/zinc/74/24/62/562742462.db2.gz SXXUJRSHCWDCNL-XYGWBWBKSA-N -1 1 633.176 7.169 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1Br ZINC000103236059 562818829 /nfs/dbraw/zinc/81/88/29/562818829.db2.gz BZQYJYBVVMPXAL-SANMLTNESA-N -1 1 588.347 5.330 1 10 KKCFMM O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000103274654 562823156 /nfs/dbraw/zinc/82/31/56/562823156.db2.gz XQNRJMBAAHCVKR-RIYZIHGNSA-N -1 1 539.407 5.466 1 10 KKCFMM COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@](C)(c2cc(Cl)ccc2[O-])N3)cc1 ZINC000150582824 562845591 /nfs/dbraw/zinc/84/55/91/562845591.db2.gz IBHLSBQRYPPZFM-YAYIQTBWSA-N -1 1 671.157 6.729 1 10 KKCFMM CC(=O)C[C@@H]1[C@@H]2C[C@@]3(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)[C@]1(C(=O)c1ccc([O-])c(O)c1)C3=O)C2(C)C ZINC000169308852 562854210 /nfs/dbraw/zinc/85/42/10/562854210.db2.gz ANLQHTCKGBOPQY-FNOHMWBYSA-N -1 1 534.649 5.328 1 10 KKCFMM Cc1cc(O)c2c(=O)c3c([O-])c([C@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@H]6CCCC[NH2+]6)c(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 ZINC000085637247 571786374 /nfs/dbraw/zinc/78/63/74/571786374.db2.gz ROFJUMITFMRBRF-HZPDHXFCSA-N -1 1 670.718 6.710 1 10 endogenous,in-man KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000006013608 561701897 /nfs/dbraw/zinc/70/18/97/561701897.db2.gz UKPHYSSKYLMCEI-XMMPIXPASA-N -1 1 574.105 5.757 1 10 KKCFMM Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358074 561710048 /nfs/dbraw/zinc/71/00/48/561710048.db2.gz SCFHGNMHMPSWDS-HKBQPEDESA-N -1 1 545.639 6.345 1 10 KKCFMM CC(C)=CCc1c([O-])c2c(=O)c3c(c(CC=C(C)C)c-2oc1-c1cc(O)c(O)cc1O)OC(C)(C)C=C3 ZINC000015273917 561752920 /nfs/dbraw/zinc/75/29/20/561752920.db2.gz CBYLXVCMCVXUQQ-UHFFFAOYSA-N -1 1 504.579 6.484 1 10 endogenous,in-man KKCFMM O=C(C=Cc1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)[nH]c2-c2ccc(C3=NO[C@H](C(=O)[O-])C3)cc2)cc1)NCCCc1ccccc1 ZINC000026177238 561771048 /nfs/dbraw/zinc/77/10/48/561771048.db2.gz NKTQAYRBHLQOBA-HWGOXVHESA-N -1 1 665.794 7.351 1 10 KKCFMM [O-]c1c(Br)cc(Br)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1 ZINC000049757131 562675564 /nfs/dbraw/zinc/67/55/64/562675564.db2.gz VKGFFGKYZCWSQV-UHFFFAOYSA-N -1 1 524.253 6.456 1 10 KKCFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)/C(=C/c5ccccc5)N=C4c4ccccc4)n3)cc2)cc1Cl ZINC000082191407 562742673 /nfs/dbraw/zinc/74/26/73/562742673.db2.gz RKTIYAZGPIMWGE-IMRQLAEWSA-N -1 1 627.147 7.107 1 10 KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccccc3O)C2)cc1 ZINC000082191601 562742712 /nfs/dbraw/zinc/74/27/12/562742712.db2.gz IJNQOTWXYWEIOI-AREMUKBSSA-N -1 1 651.679 5.166 1 10 KKCFMM CCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000096270788 562793396 /nfs/dbraw/zinc/79/33/96/562793396.db2.gz MELDVKZTKCUOTK-UHFFFAOYSA-N -1 1 541.030 5.314 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc2ccccc2c1 ZINC000103236108 562818808 /nfs/dbraw/zinc/81/88/08/562818808.db2.gz IUOGATBTMQZXQZ-SSEXGKCCSA-N -1 1 559.511 5.721 1 10 KKCFMM O=C1Nc2ccccc2C1=Cc1cn(CCCCOc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000103237477 562819050 /nfs/dbraw/zinc/81/90/50/562819050.db2.gz AXUWVIKYJXPLPA-VEILYXNESA-N -1 1 568.629 7.472 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccc([N+](=O)[O-])cc1[O-] ZINC000299836667 562887300 /nfs/dbraw/zinc/88/73/00/562887300.db2.gz OIIZBHWROJHQBB-XHPANXIASA-N -1 1 572.683 7.989 1 10 KKCFMM COc1c([O-])cc2oc3c(C[NH+]4CCCCC4)c([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000299872077 562895819 /nfs/dbraw/zinc/89/58/19/562895819.db2.gz ZWAHRCNLTYQJIK-UHFFFAOYSA-N -1 1 507.627 6.075 1 10 KKCFMM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653713284 562908285 /nfs/dbraw/zinc/90/82/85/562908285.db2.gz WRSVFFKAMAYLTG-FEMHFTNPSA-N -1 1 603.520 5.517 1 10 KKCFMM Cc1ccc(/N=c2\c3ccc(C)cc3n(C(=O)c3ccc(C(C)(C)C)cc3)c3c([O-])c(O)c(O)cc32)cc1 ZINC000653849086 562915392 /nfs/dbraw/zinc/91/53/92/562915392.db2.gz OIVMGNAHDAEBBY-MUGXBBEHSA-N -1 1 506.602 6.747 1 10 KKCFMM O=C1C(=Cc2ccccc2[S-])N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1 ZINC000005800930 561698242 /nfs/dbraw/zinc/69/82/42/561698242.db2.gz PGYFPRVAGNJJPX-UQQQWYQISA-N -1 1 504.640 6.837 1 10 KKCFMM O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000028870787 561974070 /nfs/dbraw/zinc/97/40/70/561974070.db2.gz QZCMBSLAXCFZCF-UHFFFAOYSA-N -1 1 542.174 6.337 1 10 KKCFMM CCCCc1nc(Cl)c([C@@H]2CC(c3cc(C)cc(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781295 562682884 /nfs/dbraw/zinc/68/28/84/562682884.db2.gz CIQFMXOTHKPBER-NRFANRHFSA-N -1 1 652.389 8.157 1 10 KKCFMM CCOC(=O)CN1C(=O)/C(=C(\C)c2cccc([N-]S(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc4)cc3)c2)SC1=S ZINC000095612575 562785637 /nfs/dbraw/zinc/78/56/37/562785637.db2.gz WYFWVAPZDPRJJE-SWKFRHMKSA-N -1 1 774.965 5.112 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(Cl)c1 ZINC000103236083 562818769 /nfs/dbraw/zinc/81/87/69/562818769.db2.gz JTZKFJUKTHLBQW-SANMLTNESA-N -1 1 543.896 5.221 1 10 KKCFMM O=C1Nc2ccccc2C1=Cc1cn(CCCOc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)c2ccccc12 ZINC000103237474 562819061 /nfs/dbraw/zinc/81/90/61/562819061.db2.gz KUHYCYZPVRQIEP-PKAZHMFMSA-N -1 1 554.602 7.082 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582756 562845562 /nfs/dbraw/zinc/84/55/62/562845562.db2.gz ISFQKNOYBDCWCD-DWEWYUIOSA-N -1 1 659.121 6.860 1 10 KKCFMM Cc1c(C)c(C(=O)[O-])c(O)c(C)c1OC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C[NH2+][C@H](C)c3ccccc3)c([O-])c(C)c2O)c(C)c1O ZINC000150592934 562846346 /nfs/dbraw/zinc/84/63/46/562846346.db2.gz AIVUGIQYZITIFV-XMMPIXPASA-N -1 1 671.743 6.964 1 10 KKCFMM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653713285 562908278 /nfs/dbraw/zinc/90/82/78/562908278.db2.gz WRSVFFKAMAYLTG-PHZMSIOZSA-N -1 1 603.520 5.517 1 10 KKCFMM CC(C)=CCc1c2c(c([O-])c3c(=O)c([C@@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc13)C=CC(C)(C)O2 ZINC000015273918 561752975 /nfs/dbraw/zinc/75/29/75/561752975.db2.gz DERDWEPJRWPHBV-QFIPXVFZSA-N -1 1 520.578 5.975 1 10 KKCFMM O=C(CC(Sc1ncnc2[nH]cnc21)Sc1ncnc2[nH]cnc21)Nc1ccc(S(=O)(=O)[N-]c2ccc(N=Nc3ccccc3)cc2)cc1 ZINC000027313904 561851158 /nfs/dbraw/zinc/85/11/58/561851158.db2.gz ONEUABSODFWDCC-WQVHNPAPSA-N -1 1 708.815 6.475 1 10 KKCFMM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000028951424 561981664 /nfs/dbraw/zinc/98/16/64/561981664.db2.gz LXKDAESPBPCSJF-IIMJZQEZSA-N -1 1 500.444 6.117 1 10 KKCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)[C@H]2Cc1ccccc1 ZINC000029123244 561996585 /nfs/dbraw/zinc/99/65/85/561996585.db2.gz QYBXNIJIZCIBOV-IBGZPJMESA-N -1 1 521.897 6.317 1 10 KKCFMM CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1-c1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](O)C3 ZINC000095918871 560054821 /nfs/dbraw/zinc/05/48/21/560054821.db2.gz YQKYWTOACOWENX-HPMURQQHSA-N -1 1 506.595 5.886 1 10 biogenic,in-vitro KKCFMM CCCCc1nc(Cl)c([C@H]2CC(c3cc(C)cc(Br)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049793440 562684841 /nfs/dbraw/zinc/68/48/41/562684841.db2.gz XEMDKWBGKBXSNA-OAQYLSRUSA-N -1 1 605.389 8.315 1 10 KKCFMM COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4CC(=O)c5c(C=O)c(O)c([O-])cc5[C@]4(C)CC[C@@]23C)CC1=O ZINC000066104238 562711653 /nfs/dbraw/zinc/71/16/53/562711653.db2.gz VDKFCMZNYZMXRF-KXMJRMFNSA-N -1 1 510.627 5.136 1 10 KKCFMM O=C(CCc1ccc(F)cc1)Oc1cc([O-])c2c(=O)c(OC(=O)CCc3ccc(F)cc3)c(-c3ccc(O)c(O)c3)oc2c1 ZINC000072173499 562731007 /nfs/dbraw/zinc/73/10/07/562731007.db2.gz UQXDHJNQOCIEFF-UHFFFAOYSA-N -1 1 602.542 5.931 1 10 KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccccc3O)C2)cc1 ZINC000082191599 562742704 /nfs/dbraw/zinc/74/27/04/562742704.db2.gz IJNQOTWXYWEIOI-SANMLTNESA-N -1 1 651.679 5.166 1 10 KKCFMM O=S(=O)(Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 ZINC000084669057 562747871 /nfs/dbraw/zinc/74/78/71/562747871.db2.gz FJQSMXUXMCWSSJ-UHFFFAOYSA-N -1 1 542.564 6.301 1 10 KKCFMM O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCOC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000084757261 562752373 /nfs/dbraw/zinc/75/23/73/562752373.db2.gz PQQZOIJWUFQEAC-UHFFFAOYSA-N -1 1 606.414 5.866 1 10 KKCFMM COc1cc2c(c([O-])c1[C@@H](C[C@@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000095615736 562787493 /nfs/dbraw/zinc/78/74/93/562787493.db2.gz NJNLSHFEGBVWNG-HASYGHQUSA-N -1 1 786.962 10.808 1 10 KKCFMM O=C1C(=C([O-])c2ccc(-c3ccccc3)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000101066358 562809004 /nfs/dbraw/zinc/80/90/04/562809004.db2.gz BHIPPBHMQQDBSE-UHFFFAOYSA-N -1 1 501.369 6.925 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(Cl)cc1 ZINC000103236080 562818775 /nfs/dbraw/zinc/81/87/75/562818775.db2.gz XREINAJFMKFZGM-AREMUKBSSA-N -1 1 543.896 5.221 1 10 KKCFMM COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2c3c(C)nn(-c4ccccc4)c3OC3=C2C(=O)N[C@](C)(c2cc(Cl)ccc2[O-])N3)cc1 ZINC000150582822 562845610 /nfs/dbraw/zinc/84/56/10/562845610.db2.gz IBHLSBQRYPPZFM-VZWFPNHASA-N -1 1 671.157 6.729 1 10 KKCFMM Cc1cc(C[N@H+]2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000203662693 562874015 /nfs/dbraw/zinc/87/40/15/562874015.db2.gz NALUHFIXAFGMBH-UHFFFAOYSA-N -1 1 667.813 9.124 1 10 KKCFMM COc1cc(-c2c3c(c(=O)oc4c3cc(OC)c(O)c4C[NH+](C)C)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000299825755 562883647 /nfs/dbraw/zinc/88/36/47/562883647.db2.gz JUHDKRDWFHOFEV-UHFFFAOYSA-N -1 1 556.571 5.223 1 10 KKCFMM CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cc(=O)n(-c5ccccc5)[n-]4)c3)cc2C(F)(F)F)CC1 ZINC000022952973 561761284 /nfs/dbraw/zinc/76/12/84/561761284.db2.gz MBLVNAVFZKEUDV-UHFFFAOYSA-N -1 1 606.649 5.135 3 10 KKCFMM O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000028870664 561974059 /nfs/dbraw/zinc/97/40/59/561974059.db2.gz KCJYGXARJJRLBR-UHFFFAOYSA-N -1 1 507.729 5.684 1 10 KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3O)C2)cc1 ZINC000073257558 562737003 /nfs/dbraw/zinc/73/70/03/562737003.db2.gz YUMXNKHKSMTXJU-AREMUKBSSA-N -1 1 556.600 5.401 1 10 KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccccc3O)C2)cc1 ZINC000073331700 562738165 /nfs/dbraw/zinc/73/81/65/562738165.db2.gz BZOPBYDIPQRQIE-RUZDIDTESA-N -1 1 618.584 5.582 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc2ccccc2c1 ZINC000103236106 562818811 /nfs/dbraw/zinc/81/88/11/562818811.db2.gz IUOGATBTMQZXQZ-PMERELPUSA-N -1 1 559.511 5.721 1 10 KKCFMM CC(C)=CCc1c([O-])c2c(=O)c3c(oc2c2c1OC(C)(C)C=C2)-c1cc(O)c(O)cc1OC(=C(C)C)C3 ZINC000014559285 571711775 /nfs/dbraw/zinc/71/17/75/571711775.db2.gz PNKNNRLOQYRSCW-UHFFFAOYSA-N -1 1 502.563 6.499 1 10 endogenous,in-man KKCFMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3O)C2)cc1 ZINC000005579444 561696759 /nfs/dbraw/zinc/69/67/59/561696759.db2.gz YUMXNKHKSMTXJU-SANMLTNESA-N -1 1 556.600 5.401 1 10 KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579516 561696952 /nfs/dbraw/zinc/69/69/52/561696952.db2.gz USPHNCUDUYAUCJ-MQNRADLISA-N -1 1 588.132 6.146 1 10 KKCFMM [O-]c1c(F)c(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000027870894 561888220 /nfs/dbraw/zinc/88/82/20/561888220.db2.gz GCADYHSUUMATAM-UHFFFAOYSA-N -1 1 547.477 5.622 1 10 KKCFMM Cc1cc2nc(-c3cc(Br)ccc3[O-])c(-c3cc(Br)ccc3O)nc2cc1C ZINC000045209973 562659293 /nfs/dbraw/zinc/65/92/93/562659293.db2.gz WLQMBQKHRGZFRI-UHFFFAOYSA-N -1 1 500.190 6.517 1 10 KKCFMM O=C1C(=Cc2ccc(-c3ccc([O-])c(-c4nn[nH]n4)c3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000066102660 562711478 /nfs/dbraw/zinc/71/14/78/562711478.db2.gz FOCLTBLXJXQXAP-ZDLGFXPLSA-N -1 1 515.498 5.257 1 10 KKCFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)/C(=C/c5ccccc5[N+](=O)[O-])N=C4c4ccccc4)n3)cc2)cc1Cl ZINC000082174767 562741563 /nfs/dbraw/zinc/74/15/63/562741563.db2.gz RPRLLFYGNZTFHV-ONUIUJJFSA-N -1 1 672.144 7.016 1 10 KKCFMM C[C@@H](C(=O)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1cccc2ccccc21 ZINC000101066821 562808998 /nfs/dbraw/zinc/80/89/98/562808998.db2.gz WNKFBHUJKVXLLX-QGZVFWFLSA-N -1 1 503.385 7.057 1 10 KKCFMM CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(Br)c1 ZINC000103236064 562818802 /nfs/dbraw/zinc/81/88/02/562818802.db2.gz ULBQQRQQOTUHNQ-SANMLTNESA-N -1 1 588.347 5.330 1 10 KKCFMM COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653714765 562908472 /nfs/dbraw/zinc/90/84/72/562908472.db2.gz KQZASRFOJSJLKR-UJIJOTNSSA-N -1 1 569.503 5.320 1 10 KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579491 561696801 /nfs/dbraw/zinc/69/68/01/561696801.db2.gz UKPHYSSKYLMCEI-DEOSSOPVSA-N -1 1 574.105 5.757 1 10 KKCFMM O=C(C=Cc1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)[nH]c2-c2ccc(C3=NO[C@@H](C(=O)[O-])C3)cc2)cc1)NCCCc1ccccc1 ZINC000026177245 561771107 /nfs/dbraw/zinc/77/11/07/561771107.db2.gz NKTQAYRBHLQOBA-LMHRROLWSA-N -1 1 665.794 7.351 1 10 KKCFMM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000028951426 561981711 /nfs/dbraw/zinc/98/17/11/561981711.db2.gz LXKDAESPBPCSJF-KKVAFCGZSA-N -1 1 500.444 6.117 1 10 KKCFMM COc1cc2c(c([O-])c1[C@@H](CC(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000049841248 562688134 /nfs/dbraw/zinc/68/81/34/562688134.db2.gz RVMDRFGVGIPJRT-RBXKPUFLSA-N -1 1 718.843 9.082 1 10 KKCFMM CCN(CC)c1ccc(/C=C/C2=NN(c3cccc(S(=O)(=O)[O-])c3)[C@@]3(C2)SCC(=O)N3c2nc3ccccc3s2)cc1 ZINC000073278472 562737380 /nfs/dbraw/zinc/73/73/80/562737380.db2.gz XVOPTXISUUVNFQ-RNTOTWSWSA-N -1 1 619.794 6.103 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1Cl ZINC000103236089 562818820 /nfs/dbraw/zinc/81/88/20/562818820.db2.gz QUPLOXUNVLUZKY-AREMUKBSSA-N -1 1 543.896 5.221 1 10 KKCFMM O=c1c(O)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000103291539 562824213 /nfs/dbraw/zinc/82/42/13/562824213.db2.gz NKRSFZOMNIZXBG-UHFFFAOYSA-N -1 1 504.329 5.499 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccc([N+](=O)[O-])cc1[O-] ZINC000299836665 562887303 /nfs/dbraw/zinc/88/73/03/562887303.db2.gz OIIZBHWROJHQBB-XFBWMNOSSA-N -1 1 572.683 7.989 1 10 KKCFMM COc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1 ZINC000473154693 562902241 /nfs/dbraw/zinc/90/22/41/562902241.db2.gz KKIIXVXWIAXOEQ-UHFFFAOYSA-N -1 1 536.553 5.469 1 10 KKCFMM CC(C)=CCc1cc(O)c(O)c(CC=C(C)C)c1[C@H]1Oc2c(CC=C(C)C)c([O-])cc(O)c2C(=O)[C@@H]1O ZINC000014648815 561739858 /nfs/dbraw/zinc/73/98/58/561739858.db2.gz DDKWTXSGQOKXGP-MFMCTBQISA-N -1 1 508.611 5.712 1 10 biogenic,in-vitro KKCFMM [O-]c1c(Br)cc(Br)cc1CN(Cc1ccc(O)cc1)C(=S)Nc1ccccc1 ZINC000049756758 562675233 /nfs/dbraw/zinc/67/52/33/562675233.db2.gz ZJEZFXHLOYIZAT-UHFFFAOYSA-N -1 1 522.262 6.022 1 10 KKCFMM CCCCc1nc(Cl)c([C@H]2CC(c3cc(C)cc(I)c3[O-])=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 ZINC000049781296 562682914 /nfs/dbraw/zinc/68/29/14/562682914.db2.gz CIQFMXOTHKPBER-OAQYLSRUSA-N -1 1 652.389 8.157 1 10 KKCFMM COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC(=O)c5c(C=O)c(O)c([O-])cc5[C@]4(C)CC[C@@]23C)CC1=O ZINC000066104240 562711669 /nfs/dbraw/zinc/71/16/69/562711669.db2.gz VDKFCMZNYZMXRF-QVTRRLDTSA-N -1 1 510.627 5.136 1 10 KKCFMM O=C1C(=C([O-])c2ccc(OC(F)(F)F)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000101066475 562809000 /nfs/dbraw/zinc/80/90/00/562809000.db2.gz HLKQJNWJOHDCQC-UHFFFAOYSA-N -1 1 509.267 6.156 1 10 KKCFMM O=C(Cc1ccc(Cl)cc1Cl)c1c([O-])n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000101065989 562809002 /nfs/dbraw/zinc/80/90/02/562809002.db2.gz NTVKGTRRGJUUNH-UHFFFAOYSA-N -1 1 508.188 6.650 1 10 KKCFMM O=S(=O)([N-]c1cc(Sc2ncnc3[nH]cnc32)c(O)c2ccccc12)c1c(Cl)cccc1Cl ZINC000103267389 562822359 /nfs/dbraw/zinc/82/23/59/562822359.db2.gz OTRNTLARBMKUAD-UHFFFAOYSA-N -1 1 518.407 5.471 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582296 562845518 /nfs/dbraw/zinc/84/55/18/562845518.db2.gz XHBXQCPNROVKPY-XLNFBEDTSA-N -1 1 675.576 7.374 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582290 562845548 /nfs/dbraw/zinc/84/55/48/562845548.db2.gz XHBXQCPNROVKPY-PRDAIKMNSA-N -1 1 675.576 7.374 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582767 562845565 /nfs/dbraw/zinc/84/55/65/562845565.db2.gz ISFQKNOYBDCWCD-WOGQQFDQSA-N -1 1 659.121 6.860 1 10 KKCFMM COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c([O-])c4C[NH+](C)C)c23)ccc1O ZINC000299823468 562882882 /nfs/dbraw/zinc/88/28/82/562882882.db2.gz GPLLXADEERIILA-UHFFFAOYSA-N -1 1 556.571 5.223 1 10 KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579524 561696947 /nfs/dbraw/zinc/69/69/47/561696947.db2.gz USPHNCUDUYAUCJ-ODCWNRFASA-N -1 1 588.132 6.146 1 10 KKCFMM CC(C)=CCc1c2c(c([O-])c3c(=O)c([C@H](O)C=C(C)C)c(-c4cc(O)c(O)cc4O)oc13)C=CC(C)(C)O2 ZINC000015273919 561752892 /nfs/dbraw/zinc/75/28/92/561752892.db2.gz DERDWEPJRWPHBV-JOCHJYFZSA-N -1 1 520.578 5.975 1 10 KKCFMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026849096 561827011 /nfs/dbraw/zinc/82/70/11/561827011.db2.gz LRSGDRZHINJNLG-UHFFFAOYSA-N -1 1 515.507 5.749 1 10 KKCFMM O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1[O-] ZINC000045371184 562662243 /nfs/dbraw/zinc/66/22/43/562662243.db2.gz YSWRUZSGHZDWJW-UHFFFAOYSA-N -1 1 506.194 5.857 1 10 KKCFMM O=C(CCCc1ncc(C(F)(F)F)cc1-c1ccccc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000058581493 562699831 /nfs/dbraw/zinc/69/98/31/562699831.db2.gz BSKSUGJWLVCLKM-UHFFFAOYSA-N -1 1 525.354 6.393 1 10 KKCFMM O=C(CCCc1ncc(C(F)(F)F)cc1-c1ccccc1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1 ZINC000058581493 562699832 /nfs/dbraw/zinc/69/98/32/562699832.db2.gz BSKSUGJWLVCLKM-UHFFFAOYSA-N -1 1 525.354 6.393 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@H](c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(N[C@@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582301 562845554 /nfs/dbraw/zinc/84/55/54/562845554.db2.gz XHBXQCPNROVKPY-WOGQQFDQSA-N -1 1 675.576 7.374 1 10 KKCFMM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(N[C@@](C)(c3cc(Cl)ccc3[O-])NC1=O)O2 ZINC000150582762 562845581 /nfs/dbraw/zinc/84/55/81/562845581.db2.gz ISFQKNOYBDCWCD-XLNFBEDTSA-N -1 1 659.121 6.860 1 10 KKCFMM CC(C)=CCc1c([O-])c2c(=O)c(CC=C(C)C)c(-c3cc(O)c(O)cc3O)oc2c2c1OC(C)(C)C=C2 ZINC000299869393 562895330 /nfs/dbraw/zinc/89/53/30/562895330.db2.gz UPWSRVLYRYCADZ-UHFFFAOYSA-N -1 1 504.579 6.484 1 10 KKCFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@@H]4c4ccccc4O)n3)cc2)ccc1Cl ZINC000005579521 561696925 /nfs/dbraw/zinc/69/69/25/561696925.db2.gz USPHNCUDUYAUCJ-SGANQWHYSA-N -1 1 588.132 6.146 1 10 KKCFMM Cc1ccc(CCC(=O)Oc2cc([O-])c3c(c2)oc(-c2ccc(O)c(O)c2)c(OC(=O)CCc2ccc(C)cc2)c3=O)cc1 ZINC000072173434 562730953 /nfs/dbraw/zinc/73/09/53/562730953.db2.gz WYHNMCIWGBLTON-UHFFFAOYSA-N -1 1 594.616 6.270 1 10 KKCFMM COc1cc2c(c([O-])c1[C@@H](C[C@H](C)CCC=C(C)C)c1c(O)c(C(=O)c3ccccc3)c(O)cc1OC/C=C(\C)CCC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000095615738 562787497 /nfs/dbraw/zinc/78/74/97/562787497.db2.gz NJNLSHFEGBVWNG-GTAZDJJDSA-N -1 1 786.962 10.808 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(Br)c1 ZINC000103236066 562818790 /nfs/dbraw/zinc/81/87/90/562818790.db2.gz ULBQQRQQOTUHNQ-AREMUKBSSA-N -1 1 588.347 5.330 1 10 KKCFMM CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(Br)cc1 ZINC000103236055 562818835 /nfs/dbraw/zinc/81/88/35/562818835.db2.gz ODPNGIXKTWKIRQ-AREMUKBSSA-N -1 1 588.347 5.330 1 10 KKCFMM Cc1c(C)c(C(=O)[O-])c(O)c(C)c1OC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C[NH2+][C@@H](C)c3ccccc3)c([O-])c(C)c2O)c(C)c1O ZINC000150592930 562846357 /nfs/dbraw/zinc/84/63/57/562846357.db2.gz AIVUGIQYZITIFV-DEOSSOPVSA-N -1 1 671.743 6.964 1 10 KKCFMM COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)c(O)c3)oc-2c1 ZINC000653714760 562908468 /nfs/dbraw/zinc/90/84/68/562908468.db2.gz KQZASRFOJSJLKR-DUMKFREJSA-N -1 1 569.503 5.320 1 10 KKCFMM