smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000098087032 526342252 /nfs/dbraw/zinc/34/22/52/526342252.db2.gz XBXZSQDYFQRVRS-UWVJOHFNSA-N -1 3 396.220 2.366 50 30 GEEAHM O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000000921395 570229869 /nfs/dbraw/zinc/22/98/69/570229869.db2.gz SHSFBYFRLOEWHQ-GFCCVEGCSA-N -1 3 375.331 2.229 50 30 GEEAHM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NC2CCN(Cc3ccccc3)CC2)C1=O ZINC000020290668 518838522 /nfs/dbraw/zinc/83/85/22/518838522.db2.gz UBSXBSPTCPSYBH-VHEBQXMUSA-N -1 3 396.491 2.169 50 30 GEEAHM CC(=O)Nc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2CC(C)(C)CC3=O)cc1 ZINC000100130201 519733643 /nfs/dbraw/zinc/73/36/43/519733643.db2.gz JGMOQEUEQYEURR-HNNXBMFYSA-N -1 3 394.431 2.222 50 30 GEEAHM CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000009377615 519807698 /nfs/dbraw/zinc/80/76/98/519807698.db2.gz BUUYLYSAHZKMEA-LJQANCHMSA-N -1 3 396.476 2.255 50 30 GEEAHM C=CCN1c2ccc(Cl)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009871992 570227422 /nfs/dbraw/zinc/22/74/22/570227422.db2.gz PHLYIIIEEYFJHB-INIZCTEOSA-N -1 3 378.841 2.028 50 30 GEEAHM C[C@H](O/N=C\c1ccccc1[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000019901035 570228716 /nfs/dbraw/zinc/22/87/16/570228716.db2.gz GEWHHMKHFXVGSP-HSMAQGNYSA-N -1 3 397.431 2.242 50 30 GEEAHM CC(=[NH+][N-]c1nnc(SCC(=O)OC(C)C)[n-]1)c1ccc2c(c1)OCO2 ZINC000006884018 570498260 /nfs/dbraw/zinc/49/82/60/570498260.db2.gz RVRXWLYOCLFBMR-ZDLGFXPLSA-N -1 3 377.426 2.413 50 30 GEEAHM O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccn1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200797 570808979 /nfs/dbraw/zinc/80/89/79/570808979.db2.gz YPBPOFHDUHOTJG-HWPZZCPQSA-N -1 3 376.372 2.009 50 30 GEEAHM C=CCn1c([O-])c([C@H]2NCCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=S ZINC000018210629 570810806 /nfs/dbraw/zinc/81/08/06/570810806.db2.gz LMQKULJLEVBBRK-HNNXBMFYSA-N -1 3 375.450 2.050 50 30 GEEAHM C[C@](C#N)(NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C1CC1 ZINC000032910449 570911887 /nfs/dbraw/zinc/91/18/87/570911887.db2.gz DNTJCNOJFZGVNI-LJQANCHMSA-N -1 3 394.460 2.009 50 30 GEEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046074505 571019862 /nfs/dbraw/zinc/01/98/62/571019862.db2.gz FHRPCZDEKRWIBS-VIFPVBQESA-N -1 3 392.387 2.391 50 30 GEEAHM [O-]c1ccc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000009235965 531550515 /nfs/dbraw/zinc/55/05/15/531550515.db2.gz XBXZSQDYFQRVRS-UFWORHAWSA-N -1 3 396.220 2.366 50 30 GEEAHM O=S1(=O)N=C(N/N=C/c2cc(Br)ccc2[O-])c2ccccc21 ZINC000003663818 204018916 /nfs/dbraw/zinc/01/89/16/204018916.db2.gz SCCQLMZABUPXMZ-LZYBPNLTSA-N -1 3 380.223 2.227 50 30 GEEAHM COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005175452 204116395 /nfs/dbraw/zinc/11/63/95/204116395.db2.gz GGWIBZPXAZOTKK-HNNXBMFYSA-N -1 3 397.431 2.281 50 30 GEEAHM COc1ccc(OC)c([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004990855 204100477 /nfs/dbraw/zinc/10/04/77/204100477.db2.gz YBHUKMSNGBTTCX-HNNXBMFYSA-N -1 3 397.431 2.281 50 30 GEEAHM N#Cc1ccc(Cl)cc1[N-]C(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1 ZINC000035597579 204268992 /nfs/dbraw/zinc/26/89/92/204268992.db2.gz PFNORHNERCSXSM-UHFFFAOYSA-N -1 3 395.824 2.078 50 30 GEEAHM Cc1nnnn1-c1ccc(F)c([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)c1 ZINC000060381063 206102002 /nfs/dbraw/zinc/10/20/02/206102002.db2.gz LEMVRMKOBBNEQN-UHFFFAOYSA-N -1 3 392.803 2.436 50 30 GEEAHM C=CCC[C@@H](O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000036207274 518712840 /nfs/dbraw/zinc/71/28/40/518712840.db2.gz BISYKOBYPFGAED-GFCCVEGCSA-N -1 3 379.482 2.229 50 30 GEEAHM C=CCn1c2ccccc2c2nnc(SCC(=O)[N-]C3=NC(=O)CS3)nc21 ZINC000002746158 519264217 /nfs/dbraw/zinc/26/42/17/519264217.db2.gz BAAGCAKMYOSBRF-UHFFFAOYSA-N -1 3 398.473 2.003 50 30 GEEAHM C=C[C@](C)(O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036206895 519302012 /nfs/dbraw/zinc/30/20/12/519302012.db2.gz VJBRABGKPMASTJ-SFHVURJKSA-N -1 3 379.482 2.227 50 30 GEEAHM CCOC(=O)C(C#N)=N[N-]c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000000672250 520398924 /nfs/dbraw/zinc/39/89/24/520398924.db2.gz WSGJOGDFDJIKNC-OQKWZONESA-N -1 3 398.444 2.293 50 30 GEEAHM CC(C)=NOC1(ON=C(C)C)NC(=N)[C@]2(C#N)C(=C([O-])c3ccccc3)[C@@]21C#N ZINC000105106695 570915016 /nfs/dbraw/zinc/91/50/16/570915016.db2.gz BFPCQEWUBCLBIQ-NEWSRXKRSA-N -1 3 392.419 2.368 50 30 GEEAHM O=S(=O)(Oc1ccccc1C=NNc1nc([O-])cs1)c1ccccc1 ZINC000015985752 531568111 /nfs/dbraw/zinc/56/81/11/531568111.db2.gz GVTVKGZECYOPEB-UHFFFAOYSA-N -1 3 375.431 2.007 50 30 GEEAHM C=CCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1 ZINC000009621906 518897589 /nfs/dbraw/zinc/89/75/89/518897589.db2.gz FBFCNVDRFVWTHV-UHFFFAOYSA-N -1 3 375.841 2.157 50 30 GEEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2 ZINC000035511606 519080535 /nfs/dbraw/zinc/08/05/35/519080535.db2.gz LCIVIMNSSQIRLR-NSHDSACASA-N -1 3 392.387 2.391 50 30 GEEAHM C=CCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1 ZINC000004061447 519085563 /nfs/dbraw/zinc/08/55/63/519085563.db2.gz SSWHMZYECDEEAS-UHFFFAOYSA-N -1 3 375.841 2.166 50 30 GEEAHM O=C1Nc2ccc(Br)cc2/C1=N\[N-]S(=O)(=O)Cc1ccccc1 ZINC000013597654 527089777 /nfs/dbraw/zinc/08/97/77/527089777.db2.gz WLAULGNURNFNHB-UHFFFAOYSA-N -1 3 394.250 2.225 50 30 GEEAHM O=C1c2ccccc2C(=O)C([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C1Cl ZINC000100548392 527128582 /nfs/dbraw/zinc/12/85/82/527128582.db2.gz OVQUXCAGIHGGLH-UHFFFAOYSA-N -1 3 392.776 2.403 50 30 GEEAHM C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404434 570769689 /nfs/dbraw/zinc/76/96/89/570769689.db2.gz NOSHDLDXZOOOBZ-KRWDZBQOSA-N -1 3 384.480 2.391 50 30 GEEAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC#N ZINC000002659441 531505290 /nfs/dbraw/zinc/50/52/90/531505290.db2.gz HQLFDPICVZDVFY-GFCCVEGCSA-N -1 3 397.305 2.460 50 30 GEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCc1nc2ccccc2[nH]1 ZINC000011759032 204352217 /nfs/dbraw/zinc/35/22/17/204352217.db2.gz ZLSTZFHMFIXBRZ-UHFFFAOYSA-N -1 3 377.448 2.421 50 30 GEEAHM CCN(CC)S(=O)(=O)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486166 520819736 /nfs/dbraw/zinc/81/97/36/520819736.db2.gz YCTVLNOVVYDJAQ-UHFFFAOYSA-N -1 3 385.427 2.113 50 30 GEEAHM COc1ccc(O)c(/C=N/CC[N-]S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c1 ZINC000003059460 524723182 /nfs/dbraw/zinc/72/31/82/524723182.db2.gz JSQPMVBBQDHJGE-WOJGMQOQSA-N -1 3 393.421 2.015 50 30 GEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000040007687 525404500 /nfs/dbraw/zinc/40/45/00/525404500.db2.gz VQXBRHLVFSDHLP-IBGZPJMESA-N -1 3 384.455 2.354 50 30 GEEAHM [O-]c1ccc(Br)cc1/C=N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] ZINC000102317725 526391509 /nfs/dbraw/zinc/39/15/09/526391509.db2.gz PQDPSLBXEAOWEV-GCBPPVMSSA-N -1 3 387.193 2.028 50 30 GEEAHM O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200792 570809044 /nfs/dbraw/zinc/80/90/44/570809044.db2.gz YPBPOFHDUHOTJG-MGPLVRAMSA-N -1 3 376.372 2.009 50 30 GEEAHM CCCCc1nc(C)cc(NCCn2ccc3[n-]c(=O)c(C#N)cc3c2=O)n1 ZINC000067431656 205246945 /nfs/dbraw/zinc/24/69/45/205246945.db2.gz IJOYAUBHXVCJBC-UHFFFAOYSA-N -1 3 378.436 2.115 50 30 GEEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(OC)cc1)CC(=O)N2 ZINC000046074514 571019467 /nfs/dbraw/zinc/01/94/67/571019467.db2.gz CPANQKODCSEVAI-LBPRGKRZSA-N -1 3 386.433 2.121 50 30 GEEAHM C=CCN1C(=O)[N-]C(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O ZINC000004809829 571042944 /nfs/dbraw/zinc/04/29/44/571042944.db2.gz ZHNZXPYKEQYCSN-UHFFFAOYSA-N -1 3 378.432 2.293 50 30 GEEAHM O=S(=O)(Oc1ccccc1C=NNc1nc([O-])cs1)c1ccccc1 ZINC000005684513 527017232 /nfs/dbraw/zinc/01/72/32/527017232.db2.gz GVTVKGZECYOPEB-LICLKQGHSA-N -1 3 375.431 2.007 50 30 GEEAHM C=CCN1c2ccc(Cl)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009871987 570227708 /nfs/dbraw/zinc/22/77/08/570227708.db2.gz PHLYIIIEEYFJHB-MRXNPFEDSA-N -1 3 378.841 2.028 50 30 GEEAHM COc1ccccc1[C@@H]([N-]S(=O)(=O)c1cccc(C#N)c1)c1nccn1C ZINC000012535012 570835401 /nfs/dbraw/zinc/83/54/01/570835401.db2.gz MWYZHVBLTDSCHV-GOSISDBHSA-N -1 3 382.445 2.368 50 30 GEEAHM O=c1[nH]ncc(NN=Cc2cc(Br)ccc2[O-])c1Br ZINC000031858819 570899754 /nfs/dbraw/zinc/89/97/54/570899754.db2.gz XPLIPJBAGSAUFF-LNKIKWGQSA-N -1 3 388.019 2.447 50 30 GEEAHM C=CCc1cccc(C=Nn2c(=O)[nH]c3c4ccc(OC)cc4[nH]c3c2=O)c1[O-] ZINC000008574802 204280324 /nfs/dbraw/zinc/28/03/24/204280324.db2.gz DUPPNKKCHNIWCS-SSDVNMTOSA-N -1 3 390.399 2.496 50 30 GEEAHM N#Cc1cc(F)cc(C(=O)N2CCc3c(=O)[n-]c(-c4ccncc4)nc3C2)c1 ZINC000071759501 205293778 /nfs/dbraw/zinc/29/37/78/205293778.db2.gz WNAJTNOPIPIQDT-UHFFFAOYSA-N -1 3 375.363 2.041 50 30 GEEAHM C=CCn1c(SCC(=O)[N-]C2=NCCS2)nnc1-c1cccc(OC)c1 ZINC000009263901 519205933 /nfs/dbraw/zinc/20/59/33/519205933.db2.gz MNIMNEIRYCJYTK-UHFFFAOYSA-N -1 3 389.506 2.451 50 30 GEEAHM O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200794 570809027 /nfs/dbraw/zinc/80/90/27/570809027.db2.gz YPBPOFHDUHOTJG-QLJPJBMISA-N -1 3 376.372 2.009 50 30 GEEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc3c(c2)OCO3)c1 ZINC000015933965 570909424 /nfs/dbraw/zinc/90/94/24/570909424.db2.gz RJMPLBALLDQZKW-WQRHYEAKSA-N -1 3 378.406 2.135 50 30 GEEAHM C[C@H](ON=Cc1ccccc1[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000252604891 571006535 /nfs/dbraw/zinc/00/65/35/571006535.db2.gz GEWHHMKHFXVGSP-HNNXBMFYSA-N -1 3 397.431 2.242 50 30 GEEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046074508 571019745 /nfs/dbraw/zinc/01/97/45/571019745.db2.gz FHRPCZDEKRWIBS-SECBINFHSA-N -1 3 392.387 2.391 50 30 GEEAHM CCOC(=O)COc1c(I)cc(/C=N/[O-])cc1OC ZINC000001002151 206340750 /nfs/dbraw/zinc/34/07/50/206340750.db2.gz HDGWGEXUWBRAKC-MKMNVTDBSA-N -1 3 379.150 2.050 50 30 GEEAHM Cc1cc(S(=O)(=O)N(CCC(=O)N[O-])Cc2ccccc2F)ccc1F ZINC000020665168 207208470 /nfs/dbraw/zinc/20/84/70/207208470.db2.gz OVJKPVZMMNPIIJ-UHFFFAOYSA-N -1 3 384.404 2.360 50 30 GEEAHM Cc1cc(C)c(NC(=O)CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(C)c1 ZINC000015535829 208795768 /nfs/dbraw/zinc/79/57/68/208795768.db2.gz OIWZWWRTNFFIPQ-UHFFFAOYSA-N -1 3 394.475 2.476 50 30 GEEAHM O=S(=O)(Oc1ccc(C=NNc2nc([O-])cs2)cc1)c1ccccc1 ZINC000005901426 527016291 /nfs/dbraw/zinc/01/62/91/527016291.db2.gz YLNVJYSBHOGELR-LICLKQGHSA-N -1 3 375.431 2.007 50 30 GEEAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)O[C@@H](C)C#N)cc(-c3ccccc3)nc21 ZINC000007976597 570821603 /nfs/dbraw/zinc/82/16/03/570821603.db2.gz LLIDKYXPSSNOFA-LBPRGKRZSA-N -1 3 378.388 2.231 50 30 GEEAHM COc1cc2c(=O)[nH]c3c(-c4nc5ccccc5n4C)c([O-])cn3c2cc1OC ZINC000102232268 570843543 /nfs/dbraw/zinc/84/35/43/570843543.db2.gz XVNKJICTSBMDCK-UHFFFAOYSA-N -1 3 390.399 2.092 50 30 GEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCc2ccccc21 ZINC000007674006 571014834 /nfs/dbraw/zinc/01/48/34/571014834.db2.gz SMDGIMQVBZIFMR-OAHLLOKOSA-N -1 3 393.443 2.317 50 30 GEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000655446 206313769 /nfs/dbraw/zinc/31/37/69/206313769.db2.gz NOWOUEHISHAHEY-CYBMUJFWSA-N -1 3 382.376 2.172 50 30 GEEAHM C[C@@H](O/N=C\c1ccccc1[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000019901033 207169256 /nfs/dbraw/zinc/16/92/56/207169256.db2.gz GEWHHMKHFXVGSP-YZLQOSHFSA-N -1 3 397.431 2.242 50 30 GEEAHM CC(=[NH+][N-]c1nnc(SCC(=O)OC(C)C)[n-]1)c1ccc2c(c1)OCO2 ZINC000006388995 518466703 /nfs/dbraw/zinc/46/67/03/518466703.db2.gz RVRXWLYOCLFBMR-VCHYOVAHSA-N -1 3 377.426 2.413 50 30 GEEAHM C=C[C@@](C)(O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036206894 519297535 /nfs/dbraw/zinc/29/75/35/519297535.db2.gz VJBRABGKPMASTJ-GOSISDBHSA-N -1 3 379.482 2.227 50 30 GEEAHM Cc1ncc(CO)c(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1[O-] ZINC000001139889 527282347 /nfs/dbraw/zinc/28/23/47/527282347.db2.gz DEURGYKYOSEGBL-KEBDBYFISA-N -1 3 377.466 2.198 50 30 GEEAHM COC(=O)[C@]1(OC)C(=C([O-])c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000005445658 570595205 /nfs/dbraw/zinc/59/52/05/570595205.db2.gz SFTIAGMWTXCJEP-OAQYLSRUSA-N -1 3 397.383 2.253 50 30 GEEAHM CCOC(=O)COc1c(I)cc(C=N[O-])cc1OC ZINC000252607640 571007517 /nfs/dbraw/zinc/00/75/17/571007517.db2.gz HDGWGEXUWBRAKC-UHFFFAOYSA-N -1 3 379.150 2.050 50 30 GEEAHM C=CCn1c([O-])c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O ZINC000019359556 206251765 /nfs/dbraw/zinc/25/17/65/206251765.db2.gz YGNIBFAPOYPFEM-UHFFFAOYSA-N -1 3 378.476 2.238 50 30 GEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000655449 206313429 /nfs/dbraw/zinc/31/34/29/206313429.db2.gz NOWOUEHISHAHEY-ZDUSSCGKSA-N -1 3 382.376 2.172 50 30 GEEAHM CCn1cc(CN=Nc2n[n-]c(SCC(=O)c3ccc4c(c3)OCO4)n2)cn1 ZINC000020215365 523308940 /nfs/dbraw/zinc/30/89/40/523308940.db2.gz ONXPMHXEGDKJRW-NGYBGAFCSA-N -1 3 399.436 2.171 50 30 GEEAHM CCn1cc(CN=Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[n-]2)cn1 ZINC000020215365 523308950 /nfs/dbraw/zinc/30/89/50/523308950.db2.gz ONXPMHXEGDKJRW-NGYBGAFCSA-N -1 3 399.436 2.171 50 30 GEEAHM 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/nfs/dbraw/zinc/08/15/25/519081525.db2.gz DRNVHSSHYBBILH-VIFPVBQESA-N -1 3 392.387 2.391 50 30 GEEAHM CC(C)c1ccn(C2(C(=O)[O-])CCN(Cc3cc(C#CCO)cs3)CC2)n1 ZINC000077471016 519848481 /nfs/dbraw/zinc/84/84/81/519848481.db2.gz XVBWSYULNVOGLH-UHFFFAOYSA-N -1 3 387.505 2.488 50 30 GEEAHM COc1ccc(C(=O)Oc2ccc(C=NNc3nc([O-])cs3)cc2OC)cc1 ZINC000004690016 570393637 /nfs/dbraw/zinc/39/36/37/570393637.db2.gz ZZNNVVNEOKCXLK-KEBDBYFISA-N -1 3 399.428 2.476 50 30 GEEAHM COC(=O)[C@@]1(OC)C(=C([O-])c2ccc(OC)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000005445661 570595063 /nfs/dbraw/zinc/59/50/63/570595063.db2.gz SFTIAGMWTXCJEP-NRFANRHFSA-N -1 3 397.383 2.253 50 30 GEEAHM O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018199459 221390529 /nfs/dbraw/zinc/39/05/29/221390529.db2.gz VMYYCVWODQQJTN-GFCCVEGCSA-N -1 3 388.221 2.390 50 30 GEEAHM Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2nnc(C(F)(F)F)[n-]2)no1 ZINC000036744344 525208131 /nfs/dbraw/zinc/20/81/31/525208131.db2.gz XRNRDNKMOYQQKS-ZCFIWIBFSA-N -1 3 378.336 2.468 50 30 GEEAHM Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2nc(C(F)(F)F)n[n-]2)no1 ZINC000036744344 525208139 /nfs/dbraw/zinc/20/81/39/525208139.db2.gz XRNRDNKMOYQQKS-ZCFIWIBFSA-N -1 3 378.336 2.468 50 30 GEEAHM Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2nnc(C(F)(F)F)[n-]2)no1 ZINC000036744346 525228539 /nfs/dbraw/zinc/22/85/39/525228539.db2.gz XRNRDNKMOYQQKS-LURJTMIESA-N -1 3 378.336 2.468 50 30 GEEAHM Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2nc(C(F)(F)F)n[n-]2)no1 ZINC000036744346 525228551 /nfs/dbraw/zinc/22/85/51/525228551.db2.gz XRNRDNKMOYQQKS-LURJTMIESA-N -1 3 378.336 2.468 50 30 GEEAHM C[C@@H](ON=Cc1ccccc1[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000252604893 571006738 /nfs/dbraw/zinc/00/67/38/571006738.db2.gz GEWHHMKHFXVGSP-OAHLLOKOSA-N -1 3 397.431 2.242 50 30 GEEAHM COc1cc[n-]c(=NNC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)n1 ZINC000328592797 231045716 /nfs/dbraw/zinc/04/57/16/231045716.db2.gz WEKYWAVOESVVOO-UHFFFAOYSA-N -1 3 377.767 2.499 50 30 GEEAHM O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)N[O-] ZINC000090480082 531924339 /nfs/dbraw/zinc/92/43/39/531924339.db2.gz POQJATZIAZBHDU-UHFFFAOYSA-N -1 3 389.256 2.150 50 30 GEEAHM COc1ccc(Cl)cc1N1CC(=O)C(c2nc3ccccc3c(=O)[n-]2)=C1N ZINC000000939955 212196510 /nfs/dbraw/zinc/19/65/10/212196510.db2.gz CTIDYMVYNJGJJQ-UHFFFAOYSA-N -1 3 382.807 2.302 50 30 GEEAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)O[C@H](C)C#N)cc(-c3ccccc3)nc21 ZINC000007976599 221017534 /nfs/dbraw/zinc/01/75/34/221017534.db2.gz LLIDKYXPSSNOFA-GFCCVEGCSA-N -1 3 378.388 2.231 50 30 GEEAHM N#Cc1cc(F)cc(C(=O)N2CCc3c(=O)[n-]c(-c4cccnc4)nc3C2)c1 ZINC000071707956 222186873 /nfs/dbraw/zinc/18/68/73/222186873.db2.gz OQWPRQJMJOWSOW-UHFFFAOYSA-N -1 3 375.363 2.041 50 30 GEEAHM CCN(CC)C(=O)CSc1nnc(NN=C(C)c2ccc3c(c2)OCO3)[n-]1 ZINC000020608566 520492238 /nfs/dbraw/zinc/49/22/38/520492238.db2.gz VZWSMOOYSYEPHH-YBFXNURJSA-N -1 3 390.469 2.330 50 30 GEEAHM CCN(CC)C(=O)CSc1nnc([N-][NH+]=C(C)c2ccc3c(c2)OCO3)[n-]1 ZINC000020608566 520492248 /nfs/dbraw/zinc/49/22/48/520492248.db2.gz VZWSMOOYSYEPHH-YBFXNURJSA-N -1 3 390.469 2.330 50 30 GEEAHM O=C1c2ccccc2C2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201212 221390377 /nfs/dbraw/zinc/39/03/77/221390377.db2.gz MOXPJJOOVAQXMK-CYBMUJFWSA-N -1 3 388.339 2.136 50 30 GEEAHM CC/C(=N/NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc(O)cc1[O-] ZINC000017077737 520177725 /nfs/dbraw/zinc/17/77/25/520177725.db2.gz DTFFSRDPTPCQMV-JXAWBTAJSA-N -1 3 380.422 2.208 50 30 GEEAHM COc1ccc(OC)c([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004990857 570421981 /nfs/dbraw/zinc/42/19/81/570421981.db2.gz YBHUKMSNGBTTCX-OAHLLOKOSA-N -1 3 397.431 2.281 50 30 GEEAHM CCc1ccc2[nH]c(C(C#N)=C3[N-]S(=O)(=O)c4ccccc43)nc(=O)c2c1 ZINC000005266711 570533868 /nfs/dbraw/zinc/53/38/68/570533868.db2.gz SBJFGLRZORNJAJ-AWEZNQCLSA-N -1 3 378.413 2.284 50 30 GEEAHM CCOc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000951788 212200222 /nfs/dbraw/zinc/20/02/22/212200222.db2.gz QNPPHTAHFQCILK-HNNXBMFYSA-N -1 3 397.431 2.368 50 30 GEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 ZINC000014246871 221307170 /nfs/dbraw/zinc/30/71/70/221307170.db2.gz PUKVHGUKRHFBJU-AWEZNQCLSA-N -1 3 390.447 2.254 50 30 GEEAHM C=CCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@H](O)CC ZINC000036206697 518801344 /nfs/dbraw/zinc/80/13/44/518801344.db2.gz CEPRZTXSGXJZKP-GFCCVEGCSA-N -1 3 379.482 2.229 50 30 GEEAHM C=CCn1cc(CN2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)[O-])C2)c(C)n1 ZINC000095366255 519280890 /nfs/dbraw/zinc/28/08/90/519280890.db2.gz JWODRTQXBGBQFP-DYESRHJHSA-N -1 3 383.448 2.449 50 30 GEEAHM CCOc1cc(C=[NH+][N-]c2nnc(SCC(=O)N(CC)CC)[n-]2)ccc1O ZINC000020608568 520641693 /nfs/dbraw/zinc/64/16/93/520641693.db2.gz SGZDMSLYYCOSRL-VCHYOVAHSA-N -1 3 392.485 2.316 50 30 GEEAHM CCOc1cc(C=NNc2nnc(SCC(=O)N(CC)CC)[n-]2)ccc1O ZINC000020608568 520641699 /nfs/dbraw/zinc/64/16/99/520641699.db2.gz SGZDMSLYYCOSRL-VCHYOVAHSA-N -1 3 392.485 2.316 50 30 GEEAHM COc1ccccc1Nc1nc2nonc2nc1[N-]N=C(C)c1nonc1C ZINC000012372692 524650091 /nfs/dbraw/zinc/65/00/91/524650091.db2.gz FKKFAHYFUJCHLN-DNTJNYDQSA-N -1 3 381.356 2.293 50 30 GEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-] ZINC000005499591 570614679 /nfs/dbraw/zinc/61/46/79/570614679.db2.gz UPRPJLMMMKUZEC-ZDUSSCGKSA-N -1 3 382.376 2.172 50 30 GEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000005499632 570614692 /nfs/dbraw/zinc/61/46/92/570614692.db2.gz UPRPJLMMMKUZEC-CYBMUJFWSA-N -1 3 382.376 2.172 50 30 GEEAHM O=C(NCC#CCO)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000328590184 532793911 /nfs/dbraw/zinc/79/39/11/532793911.db2.gz ZYKQTUXQGOXFTH-UHFFFAOYSA-N -1 3 378.837 2.441 50 30 GEEAHM CCN(CC)c1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000951781 212199826 /nfs/dbraw/zinc/19/98/26/212199826.db2.gz LNYWXYWOUIXPIM-MRXNPFEDSA-N -1 3 380.448 2.474 50 30 GEEAHM C=CCN1C(=O)[N-]C(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O ZINC000004819354 212079575 /nfs/dbraw/zinc/07/95/75/212079575.db2.gz ZOCSOLYOIJMMEU-UHFFFAOYSA-N -1 3 378.432 2.293 50 30 GEEAHM O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018200804 221389669 /nfs/dbraw/zinc/38/96/69/221389669.db2.gz TYADICXIHJPBGG-ABAIWWIYSA-N -1 3 376.372 2.009 50 30 GEEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000053527062 222011307 /nfs/dbraw/zinc/01/13/07/222011307.db2.gz MMFKMPOIYICFFZ-UHFFFAOYSA-N -1 3 377.339 2.188 50 30 GEEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000053527062 222011311 /nfs/dbraw/zinc/01/13/11/222011311.db2.gz MMFKMPOIYICFFZ-UHFFFAOYSA-N -1 3 377.339 2.188 50 30 GEEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000053527062 222011312 /nfs/dbraw/zinc/01/13/12/222011312.db2.gz MMFKMPOIYICFFZ-UHFFFAOYSA-N -1 3 377.339 2.188 50 30 GEEAHM COc1ccccc1-c1nc(NC(=O)CN2C(=O)COc3ccccc32)n[n-]1 ZINC000058209566 524277844 /nfs/dbraw/zinc/27/78/44/524277844.db2.gz OVBBSNUROUIODZ-UHFFFAOYSA-N -1 3 379.376 2.494 50 30 GEEAHM N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccccn4)CC3)c2c1 ZINC000036360604 526474557 /nfs/dbraw/zinc/47/45/57/526474557.db2.gz HZVQKGTVOILYFU-HXUWFJFHSA-N -1 3 391.431 2.413 50 30 GEEAHM COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc(OC)c1[O-] ZINC000013654965 570767228 /nfs/dbraw/zinc/76/72/28/570767228.db2.gz OQINUBCBOJEUPC-JYRVWZFOSA-N -1 3 375.402 2.267 50 30 GEEAHM C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404433 570769441 /nfs/dbraw/zinc/76/94/41/570769441.db2.gz NOSHDLDXZOOOBZ-QGZVFWFLSA-N -1 3 384.480 2.391 50 30 GEEAHM CC(C)=NOC1(ON=C(C)C)NC(=N)[C@]2(C#N)C(=C([O-])c3ccccc3)[C@@]21C#N ZINC000105106705 570915123 /nfs/dbraw/zinc/91/51/23/570915123.db2.gz BFPCQEWUBCLBIQ-WDSOQIARSA-N -1 3 392.419 2.368 50 30 GEEAHM