smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc([N+](=O)[O-])c1C(=O)[N-]c1sc2c(c1C#N)CCCC2 ZINC000006827392 462707709 /nfs/dbraw/zinc/70/77/09/462707709.db2.gz LYUAXWIHHIACHD-UHFFFAOYSA-N -1 3 331.357 2.393 50 30 EEEAHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)cc1 ZINC000007055445 462719667 /nfs/dbraw/zinc/71/96/67/462719667.db2.gz BBVCRMXSYQXWBN-UHFFFAOYSA-N -1 3 343.408 2.196 50 30 EEEAHM COc1ccc(C=C2[N-]C(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000109979440 463653796 /nfs/dbraw/zinc/65/37/96/463653796.db2.gz YNNSEEMAALTRDS-IOZDLPHISA-N -1 3 334.375 2.409 50 30 EEEAHM CCCc1cc(=O)[n-]c(SCC(=O)C(C#N)c2nc(C)cs2)n1 ZINC000014136157 521343101 /nfs/dbraw/zinc/34/31/01/521343101.db2.gz JMGOAANNGCHLKO-LLVKDONJSA-N -1 3 348.453 2.456 50 30 EEEAHM O=C(Oc1ccc(C=NNc2nc([O-])cs2)cc1)c1ccccc1 ZINC000004672730 526439215 /nfs/dbraw/zinc/43/92/15/526439215.db2.gz GBYCUGAUHRQUOS-VCHYOVAHSA-N -1 3 339.376 2.459 50 30 EEEAHM COc1ccc(C=C2[N-]C(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000109979444 463653579 /nfs/dbraw/zinc/65/35/79/463653579.db2.gz YNNSEEMAALTRDS-JFHMYIOBSA-N -1 3 334.375 2.409 50 30 EEEAHM C=CCn1c(SC(C(=O)OCC)=C(C)[O-])nnc1-c1ccncc1 ZINC000000157628 209457667 /nfs/dbraw/zinc/45/76/67/209457667.db2.gz IMHGXNGSEJJREG-ZDUSSCGKSA-N -1 3 346.412 2.139 50 30 EEEAHM O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1[O-] ZINC000001513831 462584221 /nfs/dbraw/zinc/58/42/21/462584221.db2.gz CXUQOYKAJBBLPQ-UUILKARUSA-N -1 3 331.216 2.349 50 30 EEEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ncc[nH]1 ZINC000012348421 462851512 /nfs/dbraw/zinc/85/15/12/462851512.db2.gz RHWCERSDQPBOTD-OAHLLOKOSA-N -1 3 347.378 2.453 50 30 EEEAHM C=CCc1cc(-c2nccn2Cc2cc(=O)[n-]cn2)cc(OC)c1O ZINC000077472071 462989927 /nfs/dbraw/zinc/98/99/27/462989927.db2.gz IFYZTJIDAXLMQO-UHFFFAOYSA-N -1 3 338.367 2.124 50 30 EEEAHM COc1ccc(C=C2[N-]C(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000103993481 463407174 /nfs/dbraw/zinc/40/71/74/463407174.db2.gz YNNSEEMAALTRDS-UBIHXLPUSA-N -1 3 334.375 2.409 50 30 EEEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(-n2ccnc2)cc1 ZINC000101918684 463382741 /nfs/dbraw/zinc/38/27/41/463382741.db2.gz OMWNOKJYQHLARR-HNNXBMFYSA-N -1 3 331.335 2.228 50 30 EEEAHM CS(=O)(=O)[N-]c1cc(NC(=O)C2(C#N)CCCC2)ccc1F ZINC000024462473 202116323 /nfs/dbraw/zinc/11/63/23/202116323.db2.gz GWWSBJMUGYNMLY-UHFFFAOYSA-N -1 3 325.365 2.220 50 30 EEEAHM COC(=O)c1cccc([N-]S(=O)(=O)Cc2ccccc2C#N)c1 ZINC000008183682 206529200 /nfs/dbraw/zinc/52/92/00/206529200.db2.gz GKQRUOOGYDKORI-UHFFFAOYSA-N -1 3 330.365 2.287 50 30 EEEAHM COC(=O)c1ccc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102771135 463391190 /nfs/dbraw/zinc/39/11/90/463391190.db2.gz KHKUZNBXTPZGTO-YYRKOSNBSA-N -1 3 349.346 2.229 50 30 EEEAHM N#C[C@]12C(=O)[N-][C@@]3(CCCC[C@H]31)O[C@@H](c1ccccc1)C2(C#N)C#N ZINC000004784755 303173674 /nfs/dbraw/zinc/17/36/74/303173674.db2.gz QFRCSMYVSDZNDF-SAKMYQHLSA-N -1 3 332.363 2.318 50 30 EEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccccc1 ZINC000006050211 462675157 /nfs/dbraw/zinc/67/51/57/462675157.db2.gz OYPZSBWRPLJXBY-ZDUSSCGKSA-N -1 3 337.379 2.264 50 30 EEEAHM CCOC(=O)[C@H]1CCCN(/C=C2/Oc3c(ccc([O-])c3C)C2=O)C1 ZINC000103159826 1358329994 /nfs/dbraw/zinc/32/99/94/1358329994.db2.gz HDSIJDLILVYHGI-XBUHWIKASA-N -1 3 331.368 2.392 50 30 EEEAHM N#Cc1ccc(N[C@H]2C[C@@H](c3cc(=O)[n-]c(N4CCCC4)n3)C2)nc1 ZINC000253534896 244007667 /nfs/dbraw/zinc/00/76/67/244007667.db2.gz RYFIFRCHCMIWHY-OKILXGFUSA-N -1 3 336.399 2.407 50 30 EEEAHM O=C(Cc1ccccc1)[N-]C1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1 ZINC000001276239 280274073 /nfs/dbraw/zinc/27/40/73/280274073.db2.gz PPVCQTDAWOGYEM-OAHLLOKOSA-N -1 3 347.378 2.389 50 30 EEEAHM C[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000007781115 462751015 /nfs/dbraw/zinc/75/10/15/462751015.db2.gz SOANJSORLPIWBO-UHFFFAOYSA-N -1 3 349.799 2.372 50 30 EEEAHM CC(=O)/C=C1\C(=S)[N-]c2ccccc2N=C1N1CCN(C)CC1 ZINC000065748290 276932699 /nfs/dbraw/zinc/93/26/99/276932699.db2.gz UZXKASHICBLMCC-QBFSEMIESA-N -1 3 328.441 2.232 50 30 in-vitro EEEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1O ZINC000012347267 295252954 /nfs/dbraw/zinc/25/29/54/295252954.db2.gz HJAMWWBDUCNNFF-CYBMUJFWSA-N -1 3 327.340 2.394 50 30 EEEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1O ZINC000012347267 295252956 /nfs/dbraw/zinc/25/29/56/295252956.db2.gz HJAMWWBDUCNNFF-CYBMUJFWSA-N -1 3 327.340 2.394 50 30 EEEAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCc2ccc(C#N)cc2F)c1 ZINC000011387289 462831540 /nfs/dbraw/zinc/83/15/40/462831540.db2.gz HFDQZYVQTSVSMF-UHFFFAOYSA-N -1 3 348.355 2.426 50 30 EEEAHM CC/C(=N/NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1[O-] ZINC000017070461 462994762 /nfs/dbraw/zinc/99/47/62/462994762.db2.gz JJQUNLKPWUEQTA-ICFOKQHNSA-N -1 3 334.397 2.493 50 30 EEEAHM CC(=O)Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1cccc(O)c1 ZINC000103851966 219326489 /nfs/dbraw/zinc/32/64/89/219326489.db2.gz AUUYCBIJFKSTEL-UHFFFAOYSA-N -1 3 348.362 2.163 50 30 EEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(C2CC2)s1 ZINC000023325030 212368604 /nfs/dbraw/zinc/36/86/04/212368604.db2.gz PCWZDVOYIBDFOF-UHFFFAOYSA-N -1 3 343.412 2.164 50 30 EEEAHM N#Cc1ccc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000009691121 211114760 /nfs/dbraw/zinc/11/47/60/211114760.db2.gz RFIBOQXLIYSHBV-UHFFFAOYSA-N -1 3 347.371 2.004 50 30 EEEAHM [O-]c1cc(O)ccc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000001755955 462587037 /nfs/dbraw/zinc/58/70/37/462587037.db2.gz LEFKNTNPVQINPW-RQZCQDPDSA-N -1 3 342.380 2.439 50 30 EEEAHM CS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000036744341 213116550 /nfs/dbraw/zinc/11/65/50/213116550.db2.gz OQDBKVXKCFPGGZ-UHFFFAOYSA-N -1 3 348.306 2.004 50 30 EEEAHM CS(=O)(=O)Cc1ccc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000036744341 213116552 /nfs/dbraw/zinc/11/65/52/213116552.db2.gz OQDBKVXKCFPGGZ-UHFFFAOYSA-N -1 3 348.306 2.004 50 30 EEEAHM O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000004263347 462630815 /nfs/dbraw/zinc/63/08/15/462630815.db2.gz ZTMKPNCPEMFGJR-GFCCVEGCSA-N -1 3 343.770 2.281 50 30 EEEAHM CCOc1ncc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1Cl ZINC000112484336 463702833 /nfs/dbraw/zinc/70/28/33/463702833.db2.gz AAHCNHWMRGWKQQ-NSHDSACASA-N -1 3 344.758 2.490 50 30 EEEAHM CC(=O)Nc1cccc(C(=O)O/N=C2/C=C/C(=N\[O-])C=C2C)c1O ZINC000100154998 219092974 /nfs/dbraw/zinc/09/29/74/219092974.db2.gz HHPZCJVIRJSACT-FQEJOAFASA-N -1 3 329.312 2.210 50 30 EEEAHM CSc1nnc(C)c(=O)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000027525750 463194129 /nfs/dbraw/zinc/19/41/29/463194129.db2.gz JOOSCNCIFCQEJG-RQZCQDPDSA-N -1 3 326.381 2.410 50 30 EEEAHM Cn1ccc(NC(=O)C(C#N)=C([O-])C=Cc2ccc(Cl)cc2)n1 ZINC000101821977 1293100137 /nfs/dbraw/zinc/10/01/37/1293100137.db2.gz MLUDGJVEOHRYIX-LVDDQXARSA-N -1 3 328.759 2.434 50 30 EEEAHM C#CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1C ZINC000022762534 212322384 /nfs/dbraw/zinc/32/23/84/212322384.db2.gz PXLKASHMONGYTJ-UHFFFAOYSA-N -1 3 346.383 2.298 50 30 EEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1F ZINC000005270142 462654066 /nfs/dbraw/zinc/65/40/66/462654066.db2.gz SUHYSYZFCKWOTK-UHFFFAOYSA-N -1 3 327.359 2.252 50 30 EEEAHM N#Cc1ccc(Cl)cc1NC(=O)CNc1cc(=O)[n-]c(=S)[nH]1 ZINC000006017139 462674323 /nfs/dbraw/zinc/67/43/23/462674323.db2.gz DWLMVRYNRDUROG-UHFFFAOYSA-N -1 3 335.776 2.008 50 30 EEEAHM C=CCNc1ncnc2c1CCN(Cc1ccccc1C(=O)[O-])CC2 ZINC000072421716 463511301 /nfs/dbraw/zinc/51/13/01/463511301.db2.gz FHZSIZKDUNLYHQ-UHFFFAOYSA-N -1 3 338.411 2.374 50 30 EEEAHM CCOc1ncc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1Cl ZINC000112484334 463702850 /nfs/dbraw/zinc/70/28/50/463702850.db2.gz AAHCNHWMRGWKQQ-LLVKDONJSA-N -1 3 344.758 2.490 50 30 EEEAHM CCCCOc1ccc(CO/N=C/c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000001785881 520884087 /nfs/dbraw/zinc/88/40/87/520884087.db2.gz NWECFJNREIYCFD-VCHYOVAHSA-N -1 3 331.372 2.101 50 30 EEEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccccc1OCc1ccccc1 ZINC000003946840 526323220 /nfs/dbraw/zinc/32/32/20/526323220.db2.gz FGDMIWUBHWJBQB-YBFXNURJSA-N -1 3 335.367 2.498 50 30 EEEAHM Cn1ccc(NC(=O)C(C#N)=C([O-])C=Cc2ccc(Cl)cc2)n1 ZINC000101821981 1293100371 /nfs/dbraw/zinc/10/03/71/1293100371.db2.gz MLUDGJVEOHRYIX-WXJAXGNASA-N -1 3 328.759 2.434 50 30 EEEAHM Cc1nnc2ccc(N=NCc3cc(Br)ccc3[O-])nn12 ZINC000004593426 210229520 /nfs/dbraw/zinc/22/95/20/210229520.db2.gz BEZSWBSRCJGLGA-VIZOYTHASA-N -1 3 347.176 2.347 50 30 EEEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000283312 462551993 /nfs/dbraw/zinc/55/19/93/462551993.db2.gz DYSKBOCYGXONHA-HNNXBMFYSA-N -1 3 339.307 2.479 50 30 EEEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000283312 462551997 /nfs/dbraw/zinc/55/19/97/462551997.db2.gz DYSKBOCYGXONHA-HNNXBMFYSA-N -1 3 339.307 2.479 50 30 EEEAHM CCOc1cccc(/C=N/[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000017072524 462994482 /nfs/dbraw/zinc/99/44/82/462994482.db2.gz UCVSOOJAXBQXMC-LFIBNONCSA-N -1 3 349.368 2.306 50 30 EEEAHM COC(=O)c1ccc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102771142 463391375 /nfs/dbraw/zinc/39/13/75/463391375.db2.gz KHKUZNBXTPZGTO-XMELGKRDSA-N -1 3 349.346 2.229 50 30 EEEAHM Cc1ccc(C(=O)NCC(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000036714243 213113912 /nfs/dbraw/zinc/11/39/12/213113912.db2.gz BJWCVERMMISFCC-UHFFFAOYSA-N -1 3 327.266 2.150 50 30 EEEAHM Cc1ccc(C(=O)NCC(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000036714243 213113915 /nfs/dbraw/zinc/11/39/15/213113915.db2.gz BJWCVERMMISFCC-UHFFFAOYSA-N -1 3 327.266 2.150 50 30 EEEAHM O=C1[N-]/C(=N\c2ccccn2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000005757324 462668265 /nfs/dbraw/zinc/66/82/65/462668265.db2.gz XPDGEVVGQUOSHM-GFCCVEGCSA-N -1 3 328.353 2.452 50 30 EEEAHM CCCN1CCC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670466656 485653128 /nfs/dbraw/zinc/65/31/28/485653128.db2.gz MAQSNLAULGJCGY-CYBMUJFWSA-N -1 3 341.864 2.364 50 30 EEEAHM O=C(Cc1sc([N-]N=Cc2ccco2)nc1O)Nc1ccccc1 ZINC000016810533 527146272 /nfs/dbraw/zinc/14/62/72/527146272.db2.gz FLIYDQCLZJPTMV-NWRYFCBHSA-N -1 3 342.380 2.230 50 30 EEEAHM N=C(Nc1ccccc1C(F)(F)F)Nc1nc2c(c(=O)[n-]1)CCC2 ZINC000013110649 462884497 /nfs/dbraw/zinc/88/44/97/462884497.db2.gz XFKHVPWQAXWFGS-UHFFFAOYSA-N -1 3 337.305 2.336 50 30 EEEAHM CC/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000017072523 462994723 /nfs/dbraw/zinc/99/47/23/462994723.db2.gz AVYOUWSUWYQHAU-PEZBUJJGSA-N -1 3 349.368 2.393 50 30 EEEAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@H]1CCCN(c2cnccn2)C1 ZINC000037171561 132392771 /nfs/dbraw/zinc/39/27/71/132392771.db2.gz KIGKXHFDUVSBJG-QMMMGPOBSA-N -1 3 341.297 2.118 50 30 EEEAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)[C@H]1CCCN(c2cnccn2)C1 ZINC000037171561 132392774 /nfs/dbraw/zinc/39/27/74/132392774.db2.gz KIGKXHFDUVSBJG-QMMMGPOBSA-N -1 3 341.297 2.118 50 30 EEEAHM COc1cc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc(OC)c1C ZINC000104055644 463408047 /nfs/dbraw/zinc/40/80/47/463408047.db2.gz AMJQDIDRMPTTPL-ZDUSSCGKSA-N -1 3 339.351 2.368 50 30 EEEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccccc1 ZINC000006050215 462675306 /nfs/dbraw/zinc/67/53/06/462675306.db2.gz OYPZSBWRPLJXBY-CYBMUJFWSA-N -1 3 337.379 2.264 50 30 EEEAHM C=CCN1C[C@@H]2CN(C(=O)c3cc(C(C)C)oc3C)C[C@]2(C(=O)[O-])C1 ZINC000091593030 462890332 /nfs/dbraw/zinc/89/03/32/462890332.db2.gz GWNTXFPYHBHICN-AUUYWEPGSA-N -1 3 346.427 2.356 50 30 EEEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2cc(Cl)ccc2OC)n1 ZINC000018193496 463008470 /nfs/dbraw/zinc/00/84/70/463008470.db2.gz JKNXEQIXXRWNLI-UHFFFAOYSA-N -1 3 335.795 2.443 50 30 EEEAHM O=S(=O)(c1ccc(/N=C/c2ccccc2[O-])cc1)N1CCOCC1 ZINC000000173955 462545312 /nfs/dbraw/zinc/54/53/12/462545312.db2.gz IJCSHPWRLJYCBF-QGOAFFKASA-N -1 3 346.408 2.164 50 30 EEEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000012347315 462852175 /nfs/dbraw/zinc/85/21/75/462852175.db2.gz PMMFXJFYXXOESY-ZDUSSCGKSA-N -1 3 325.324 2.409 50 30 EEEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000012347315 462852183 /nfs/dbraw/zinc/85/21/83/462852183.db2.gz PMMFXJFYXXOESY-ZDUSSCGKSA-N -1 3 325.324 2.409 50 30 EEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2ccccc2[nH]1 ZINC000017304181 462998394 /nfs/dbraw/zinc/99/83/94/462998394.db2.gz XOLVUPUQXMLDAX-UHFFFAOYSA-N -1 3 335.367 2.311 50 30 EEEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cccc2c1OCC(=O)N2 ZINC000103796101 463405847 /nfs/dbraw/zinc/40/58/47/463405847.db2.gz GOPRDVWBWMOQHP-GFCCVEGCSA-N -1 3 346.346 2.394 50 30 EEEAHM COCc1cc(=O)[n-]c(NC(=N)Nc2ccc(Cl)cc2Cl)n1 ZINC000018157195 463007990 /nfs/dbraw/zinc/00/79/90/463007990.db2.gz AXMZOGAYVOESLI-UHFFFAOYSA-N -1 3 342.186 2.281 50 30 EEEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc4c(c3)OCCO4)C12 ZINC000012409450 462853532 /nfs/dbraw/zinc/85/35/32/462853532.db2.gz QIJWUMSUQZHLKF-OAHLLOKOSA-N -1 3 340.339 2.427 50 30 EEEAHM CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000000291405 462552323 /nfs/dbraw/zinc/55/23/23/462552323.db2.gz QOAPTLVPELBKDD-GFCCVEGCSA-N -1 3 325.162 2.372 50 30 EEEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ncc[nH]1 ZINC000012348428 462851625 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O=S1(=O)N=C(N/N=C/c2cc(Cl)ccc2[O-])c2ccccc21 ZINC000000033992 462540175 /nfs/dbraw/zinc/54/01/75/462540175.db2.gz ZFSNJXRFFNEJKB-LZYBPNLTSA-N -1 3 335.772 2.118 50 30 EEEAHM COCc1cc(=O)[n-]c(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000015924292 462966998 /nfs/dbraw/zinc/96/69/98/462966998.db2.gz MLUJQMFLXKJTOJ-UHFFFAOYSA-N -1 3 342.186 2.281 50 30 EEEAHM CCOc1ccc(NC(=N)Nc2nc3c(c(=O)[n-]2)CCCC3)cc1 ZINC000096101666 463172703 /nfs/dbraw/zinc/17/27/03/463172703.db2.gz UIUBKMVHHLPRNG-UHFFFAOYSA-N -1 3 327.388 2.106 50 30 EEEAHM CCCCCOc1c(C=NNc2[n-]c(=O)nnc2C)cccc1OC ZINC000004422771 520247162 /nfs/dbraw/zinc/24/71/62/520247162.db2.gz NSUXHRYZZCLNFL-WOJGMQOQSA-N -1 3 345.403 2.497 50 30 EEEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])C1=NO[C@H](c2ccccc2)C1 ZINC000104055537 463407987 /nfs/dbraw/zinc/40/79/87/463407987.db2.gz CEQIFSRTPJYEOJ-HIFRSBDPSA-N -1 3 334.335 2.247 50 30 EEEAHM Cn1ccc(NC(=O)C(C#N)=C([O-])C=Cc2ccc(Cl)cc2)n1 ZINC000102297811 1199007453 /nfs/dbraw/zinc/00/74/53/1199007453.db2.gz 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COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1O ZINC000012347282 295233108 /nfs/dbraw/zinc/23/31/08/295233108.db2.gz HJAMWWBDUCNNFF-ZDUSSCGKSA-N -1 3 327.340 2.394 50 30 EEEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1O ZINC000012347282 295233110 /nfs/dbraw/zinc/23/31/10/295233110.db2.gz HJAMWWBDUCNNFF-ZDUSSCGKSA-N -1 3 327.340 2.394 50 30 EEEAHM N#Cc1ncn(Cc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)n1 ZINC000014143324 462913733 /nfs/dbraw/zinc/91/37/33/462913733.db2.gz IXVLMUFWDAWJOY-UHFFFAOYSA-N -1 3 334.364 2.163 50 30 EEEAHM Cc1nc2c3ccccc3[nH]c2c(=O)n1/N=C/c1ccc(O)cc1[O-] ZINC000000500902 209637025 /nfs/dbraw/zinc/63/70/25/209637025.db2.gz KRMGEEJPEDVZMY-DJKKODMXSA-N -1 3 334.335 2.480 50 30 EEEAHM C=CCN1C[C@@H]2CN(C(=O)c3cccc(C)c3Cl)C[C@]2(C(=O)[O-])C1 ZINC000091915399 218087792 /nfs/dbraw/zinc/08/77/92/218087792.db2.gz YBTOCIKDVUQUQV-FZKQIMNGSA-N -1 3 348.830 2.293 50 30 EEEAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@@H]1CCCN(c2cnccn2)C1 ZINC000037171562 132393298 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O=S(=O)([N-]CC#CCN1CCc2ccccc2C1)c1cccs1 ZINC000075165078 462690216 /nfs/dbraw/zinc/69/02/16/462690216.db2.gz KPLIEIDDMKTXBG-UHFFFAOYSA-N -1 3 346.477 2.088 50 30 EEEAHM O=S(=O)(N/N=C\c1cc(Cl)ccc1[O-])c1ccc(F)cc1 ZINC000032575689 463382090 /nfs/dbraw/zinc/38/20/90/463382090.db2.gz FUBFJNUJTBFCHQ-PXNMLYILSA-N -1 3 328.752 2.497 50 30 EEEAHM N#Cc1cccc(C(=O)N[C@@H](Cn2c([O-])coc2=O)c2ccccc2)c1 ZINC000225634510 464176267 /nfs/dbraw/zinc/17/62/67/464176267.db2.gz QKWKSLNTFHDCDW-INIZCTEOSA-N -1 3 349.346 2.008 50 30 EEEAHM [O-]c1c(O)ccc(C=NN2C(=S)N=NC2c2ccccc2)c1O ZINC000003044871 462610301 /nfs/dbraw/zinc/61/03/01/462610301.db2.gz IOLKNIWFDVCXQV-LZYBPNLTSA-N -1 3 328.353 2.233 50 30 EEEAHM COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Cl)c1[O-] ZINC000005853817 462670717 /nfs/dbraw/zinc/67/07/17/462670717.db2.gz IWIRAPRROYTNEH-GFCCVEGCSA-N -1 3 326.805 2.436 50 30 EEEAHM O=C1[N-]/C(=N\N=C/c2ccco2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000016755484 462989926 /nfs/dbraw/zinc/98/99/26/462989926.db2.gz 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/nfs/dbraw/zinc/37/52/45/211375245.db2.gz UEIWMOVKZRMTDL-HKWRFOASSA-N -1 3 325.324 2.433 50 30 EEEAHM Cc1ccc2[nH]c(-c3c(N)n(-c4cccc(C(=O)[O-])c4)cc3O)nc2c1 ZINC000007995054 292389701 /nfs/dbraw/zinc/38/97/01/292389701.db2.gz PXQTWVLQSYDZGY-UHFFFAOYSA-N -1 3 348.362 2.286 50 30 EEEAHM Cc1ccc2nc(-c3c(N)n(-c4cccc(C(=O)[O-])c4)cc3O)[nH]c2c1 ZINC000007995054 292389702 /nfs/dbraw/zinc/38/97/02/292389702.db2.gz PXQTWVLQSYDZGY-UHFFFAOYSA-N -1 3 348.362 2.286 50 30 EEEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1O ZINC000012390756 295228738 /nfs/dbraw/zinc/22/87/38/295228738.db2.gz XELFOJPONNVDSM-AWEZNQCLSA-N -1 3 328.328 2.370 50 30 EEEAHM COc1cccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000016600689 462983097 /nfs/dbraw/zinc/98/30/97/462983097.db2.gz SRZIRROEEWKKCW-UHFFFAOYSA-N -1 3 339.395 2.121 50 30 EEEAHM CC(C)(C#N)c1ccc(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1 ZINC000032797058 463395606 /nfs/dbraw/zinc/39/56/06/463395606.db2.gz GKRIPBLKSGVFKA-UHFFFAOYSA-N -1 3 326.312 2.337 50 30 EEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1cccc(F)c1 ZINC000010101649 211149115 /nfs/dbraw/zinc/14/91/15/211149115.db2.gz XPDFBIPABHHJIM-UHFFFAOYSA-N -1 3 341.386 2.294 50 30 EEEAHM O=C1c2ccccc2C2=C1[C@H](c1ccsc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201180 285023414 /nfs/dbraw/zinc/02/34/14/285023414.db2.gz DDYLNPMYXUJLLG-NSHDSACASA-N -1 3 349.371 2.290 50 30 EEEAHM Cc1ccc2[nH]c3c(ncn(/N=C/c4ccc(O)cc4[O-])c3=O)c2c1 ZINC000000500512 462567591 /nfs/dbraw/zinc/56/75/91/462567591.db2.gz CMVLLCPMJAPFNU-DNTJNYDQSA-N -1 3 334.335 2.480 50 30 EEEAHM COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Cl)c1[O-] ZINC000005853599 462671194 /nfs/dbraw/zinc/67/11/94/462671194.db2.gz IWIRAPRROYTNEH-LBPRGKRZSA-N -1 3 326.805 2.436 50 30 EEEAHM COc1ccccc1N1CCN(/N=C\c2ccc(O)cc2[O-])CC1 ZINC000019866405 463022222 /nfs/dbraw/zinc/02/22/22/463022222.db2.gz QFNLESLCVYNXDI-UYRXBGFRSA-N -1 3 327.384 2.263 50 30 EEEAHM COC(=O)c1ccc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102771139 463390905 /nfs/dbraw/zinc/39/09/05/463390905.db2.gz KHKUZNBXTPZGTO-JOZWUWCOSA-N -1 3 349.346 2.229 50 30 EEEAHM C#C[C@@](C)(CC)[N-]S(=O)(=O)c1cc(OC)c(Cl)cc1OC ZINC000000384691 518352615 /nfs/dbraw/zinc/35/26/15/518352615.db2.gz QIIISPVHZLJUBC-AWEZNQCLSA-N -1 3 331.821 2.437 50 30 EEEAHM CCOC(=O)c1sc([N-]C(=O)c2cn(C)nc2OC)c(C#N)c1C ZINC000036686027 213109796 /nfs/dbraw/zinc/10/97/96/213109796.db2.gz POIIWLVOICJPEK-UHFFFAOYSA-N -1 3 348.384 2.099 50 30 EEEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)ccc1O ZINC000012407635 211370491 /nfs/dbraw/zinc/37/04/91/211370491.db2.gz OAFVFKPTVKGQND-AWEZNQCLSA-N -1 3 328.328 2.370 50 30 EEEAHM COC(=O)c1ccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)cc1 ZINC000005009283 277433167 /nfs/dbraw/zinc/43/31/67/277433167.db2.gz RPEBSDUWYONRDM-UHFFFAOYSA-N -1 3 348.362 2.066 50 30 EEEAHM CSC(=N)N/N=C/c1cc(C)cc(/C=N/NC(=N)SC)c1[O-] ZINC000004738451 210263660 /nfs/dbraw/zinc/26/36/60/210263660.db2.gz QEGDHORQKNFIOW-KGMKFKQSSA-N -1 3 338.462 2.143 50 30 EEEAHM C#Cc1cccc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)c1 ZINC000032895266 463400444 /nfs/dbraw/zinc/40/04/44/463400444.db2.gz GSJNBKXJEHHPOT-UHFFFAOYSA-N -1 3 346.383 2.114 50 30 EEEAHM O=C(Cc1sc([N-]N=Cc2ccco2)nc1O)Nc1ccccc1 ZINC000016810535 527186781 /nfs/dbraw/zinc/18/67/81/527186781.db2.gz FLIYDQCLZJPTMV-OMJMQIJPSA-N -1 3 342.380 2.230 50 30 EEEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000549846 462569970 /nfs/dbraw/zinc/56/99/70/462569970.db2.gz ORZOBXWUPAGSNK-HNNXBMFYSA-N -1 3 339.307 2.479 50 30 EEEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000549846 462569976 /nfs/dbraw/zinc/56/99/76/462569976.db2.gz ORZOBXWUPAGSNK-HNNXBMFYSA-N -1 3 339.307 2.479 50 30 EEEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc(-c2ccccc2)[nH]n1 ZINC000126388582 463632220 /nfs/dbraw/zinc/63/22/20/463632220.db2.gz XQYBQPIPGJTVAR-CYBMUJFWSA-N -1 3 331.335 2.433 50 30 EEEAHM COc1cc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)ccc1O ZINC000012407637 211370634 /nfs/dbraw/zinc/37/06/34/211370634.db2.gz OAFVFKPTVKGQND-CQSZACIVSA-N -1 3 328.328 2.370 50 30 EEEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccccc1[N+](=O)[O-] ZINC000004791675 210278364 /nfs/dbraw/zinc/27/83/64/210278364.db2.gz CNUNJKAIWILZCZ-WFSQQTBHSA-N -1 3 344.352 2.352 50 30 EEEAHM O=C1Nc2ccccc2C1=N[N-]c1nn2cnnc2c2ccccc21 ZINC000013923892 284929511 /nfs/dbraw/zinc/92/95/11/284929511.db2.gz XNFOFGBYBQQRMD-UHFFFAOYSA-N -1 3 329.323 2.046 50 30 EEEAHM O=C1CS/C(=N\N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)[N-]1 ZINC000018100289 463005904 /nfs/dbraw/zinc/00/59/04/463005904.db2.gz ICQQLPPUDJKJHK-VIZOYTHASA-N -1 3 330.325 2.408 50 30 EEEAHM