smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCn1cc(S(=O)(=O)[N-][C@H](C)c2cccc(C#N)c2)c(=O)[nH]c1=O ZINC000769660787 1078499655 /nfs/dbraw/zinc/49/96/55/1078499655.db2.gz MWFMNDYMKFDZQL-CQSZACIVSA-N -1 1 404.492 2.440 20 30 HEEDMM CC(N=Nc1nc2c(cnn2C(C)(C)C)c(=O)[n-]1)c1ccc(NS(C)(=O)=O)cc1 ZINC000769807153 1078571905 /nfs/dbraw/zinc/57/19/05/1078571905.db2.gz ILYKLMUSCZXOKF-UHFFFAOYSA-N -1 1 417.495 2.495 20 30 HEEDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)Nc3ccc(F)cc3OCC#N)CC2)n1 ZINC000770590941 1078899091 /nfs/dbraw/zinc/89/90/91/1078899091.db2.gz ZDLCNYDILLCUNO-UHFFFAOYSA-N -1 1 416.413 2.434 20 30 HEEDMM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cnn(-c3ccc(F)cc3)n2)cc1 ZINC000739157794 1076050936 /nfs/dbraw/zinc/05/09/36/1076050936.db2.gz WYHLOXYFQFYEIY-QGZVFWFLSA-N -1 1 420.404 2.069 20 30 HEEDMM C=CCNS(=O)(=O)c1ccc(C(=O)OCCc2cc(C(C)=O)ccc2[O-])cc1 ZINC000744562257 1077471710 /nfs/dbraw/zinc/47/17/10/1077471710.db2.gz ZJAQDTYHEQPVJH-UHFFFAOYSA-N -1 1 403.456 2.459 20 30 HEEDMM O=C1c2ccccc2C(=O)N1[C@H]1CCCC(=NN=C2[N-]S(=O)(=O)c3ccccc32)C1 ZINC000745198193 1077772514 /nfs/dbraw/zinc/77/25/14/1077772514.db2.gz AKEPJKAZDHTWPJ-AWEZNQCLSA-N -1 1 422.466 2.320 20 30 HEEDMM CC(=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(N2CCOC2=O)c1 ZINC000746491709 1080092902 /nfs/dbraw/zinc/09/29/02/1080092902.db2.gz IMRQUBMJXKYYHL-UHFFFAOYSA-N -1 1 418.431 2.395 20 30 HEEDMM N#C[C@@H]1CN(C(=O)c2cc(NC(=O)OCC(F)(F)F)ccc2[O-])CCN1C1CC1 ZINC000769826947 1078590719 /nfs/dbraw/zinc/59/07/19/1078590719.db2.gz SIFKORHFQGRZAC-CYBMUJFWSA-N -1 1 412.368 2.315 20 30 HEEDMM N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)[N-]c1cc(S(N)(=O)=O)ccc1F ZINC000737756424 1075923103 /nfs/dbraw/zinc/92/31/03/1075923103.db2.gz MWRZDASRRQRPNG-UHFFFAOYSA-N -1 1 423.369 2.164 20 30 HEEDMM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2cnn(-c3ccc(F)cc3)n2)cc1 ZINC000739157792 1076050840 /nfs/dbraw/zinc/05/08/40/1076050840.db2.gz WYHLOXYFQFYEIY-KRWDZBQOSA-N -1 1 420.404 2.069 20 30 HEEDMM C#CCN(CC#CC)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000742132454 1076749904 /nfs/dbraw/zinc/74/99/04/1076749904.db2.gz WXTXDXNQGXQTSE-UHFFFAOYSA-N -1 1 422.466 2.168 20 30 HEEDMM C#CCNC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1 ZINC000785554392 1080056199 /nfs/dbraw/zinc/05/61/99/1080056199.db2.gz WQIMYWCFHICGGX-UHFFFAOYSA-N -1 1 424.837 2.186 20 30 HEEDMM COc1cc(OC)c(OC)cc1C=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000746491754 1080092628 /nfs/dbraw/zinc/09/26/28/1080092628.db2.gz JSWIUZXRNJKHDB-UHFFFAOYSA-N -1 1 409.420 2.074 20 30 HEEDMM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2ncn(-c3ccccc3)n2)cc1 ZINC000768780896 1080794959 /nfs/dbraw/zinc/79/49/59/1080794959.db2.gz FPGMJOSWFFRQRC-KRWDZBQOSA-N -1 1 403.398 2.405 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-]Cc2cc(C#N)ccc2F)c(=O)[nH]c1=O ZINC000769660709 1078499764 /nfs/dbraw/zinc/49/97/64/1078499764.db2.gz PBEJIDHLDOTFJK-UHFFFAOYSA-N -1 1 408.455 2.018 20 30 HEEDMM O=C([O-])COc1ccc(C=NNc2ccc(-n3cccn3)nn2)cc1Br ZINC000743438441 1077054745 /nfs/dbraw/zinc/05/47/45/1077054745.db2.gz TZNXUUYKBJLPKQ-UHFFFAOYSA-N -1 1 417.223 2.334 20 30 HEEDMM C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000785510481 1080028205 /nfs/dbraw/zinc/02/82/05/1080028205.db2.gz FYTHJQPNRKTVIL-UHFFFAOYSA-N -1 1 400.456 2.010 20 30 HEEDMM COc1ccc(C=Nn2c(=O)cn[n-]c2=S)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000766474170 1079023793 /nfs/dbraw/zinc/02/37/93/1079023793.db2.gz KREGVTPPGQOTPL-UHFFFAOYSA-N -1 1 413.415 2.305 20 30 HEEDMM COc1cc(C=Nn2c(=O)cn[n-]c2=S)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000766482237 1079033837 /nfs/dbraw/zinc/03/38/37/1079033837.db2.gz HENVATXUXDRHTM-UHFFFAOYSA-N -1 1 413.415 2.305 20 30 HEEDMM C[C@@H](C#N)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000770947002 1079087988 /nfs/dbraw/zinc/08/79/88/1079087988.db2.gz VERORANHPCKURI-XJKSGUPXSA-N -1 1 414.487 2.425 20 30 HEEDMM COCCOc1cc(NS(=O)(=O)c2cccc(F)c2C#N)c(C(=O)[O-])cc1OC ZINC000739671588 1076071031 /nfs/dbraw/zinc/07/10/31/1076071031.db2.gz WQDXDTXTPUIBNP-UHFFFAOYSA-N -1 1 424.406 2.230 20 30 HEEDMM CCN1c2ccc(C)cc2C(=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000746492075 1080092180 /nfs/dbraw/zinc/09/21/80/1080092180.db2.gz OAJYUCOUSCTBSB-UHFFFAOYSA-N -1 1 402.432 2.093 20 30 HEEDMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OCCN3CCOCC3)c(Cl)c2)c(=O)o1 ZINC000768485848 1080578889 /nfs/dbraw/zinc/57/88/89/1080578889.db2.gz XLRYJHWHDUMJGC-POIDEFEESA-N -1 1 419.861 2.279 20 30 HEEDMM CSc1nc(C)c(CCC(=O)[C@@H](C#N)C(=O)NCc2ccc(F)c(F)c2)c(=O)[n-]1 ZINC000786571618 1080697031 /nfs/dbraw/zinc/69/70/31/1080697031.db2.gz XTYUSBZKSOAPSS-CYBMUJFWSA-N -1 1 420.441 2.449 20 30 HEEDMM COc1ccc(NC(=O)C(C#N)=C([O-])c2cnn(-c3ccc(F)cc3)n2)cc1OC ZINC000739156444 1076050513 /nfs/dbraw/zinc/05/05/13/1076050513.db2.gz XLEQNRMKCYXIKT-HNNXBMFYSA-N -1 1 409.377 2.385 20 30 HEEDMM CCS(=O)(=O)[N-]c1ccccc1C(=O)O[C@@H](C(=O)OC)c1ccc(C#N)cc1 ZINC000740236374 1076130499 /nfs/dbraw/zinc/13/04/99/1076130499.db2.gz AXHYAXIEFCIXMI-QGZVFWFLSA-N -1 1 402.428 2.391 20 30 HEEDMM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2nc(C)n3ccccc23)cc1OC ZINC000744031385 1077299463 /nfs/dbraw/zinc/29/94/63/1077299463.db2.gz VQFRECAFIYLYAS-INIZCTEOSA-N -1 1 406.442 2.341 20 30 HEEDMM Cc1nc(Cn2cc(C([O-])=C(C#N)C(=O)Nc3cc(Cl)cc(Cl)c3)nn2)no1 ZINC000786311574 1080557328 /nfs/dbraw/zinc/55/73/28/1080557328.db2.gz SXNINGBMDJVEOC-GFCCVEGCSA-N -1 1 420.216 2.286 20 30 HEEDMM Cc1cccc(CNC(=O)C(C#N)=C([O-])c2ccc3c(c2)[nH]c(=S)n(C)c3=O)c1 ZINC000786548855 1080679320 /nfs/dbraw/zinc/67/93/20/1080679320.db2.gz NYHXYSUTTDNRQG-MRXNPFEDSA-N -1 1 406.467 2.170 20 30 HEEDMM C=CCCOCC[N-]S(=O)(=O)c1cc(C(=O)OC)cc(F)c1Br ZINC000770267400 1078798951 /nfs/dbraw/zinc/79/89/51/1078798951.db2.gz HASSPUKHCZFSKQ-UHFFFAOYSA-N -1 1 410.261 2.246 20 30 HEEDMM CN=c1scc(-c2ccc([O-])c(C(N)=O)c2)n1N=Cc1ccc(OC)c(C#N)c1 ZINC000741836010 1076651077 /nfs/dbraw/zinc/65/10/77/1076651077.db2.gz BAQGTWOQINBETM-UHFFFAOYSA-N -1 1 407.455 2.314 20 30 HEEDMM CS(=O)(=O)[N-]c1ccsc1C(=O)OCc1nnc(-c2ccc(C#N)cc2)o1 ZINC000744796652 1077597575 /nfs/dbraw/zinc/59/75/75/1077597575.db2.gz VPRYOQLMAHYREF-UHFFFAOYSA-N -1 1 404.429 2.398 20 30 HEEDMM C=CCn1c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccn1 ZINC000768419251 1080573421 /nfs/dbraw/zinc/57/34/21/1080573421.db2.gz VYPQTTRYVDKESQ-UHFFFAOYSA-N -1 1 424.442 2.483 20 30 HEEDMM CSc1nc(C)c(CCC(=O)[C@H](C#N)C(=O)NCc2ccc(F)cc2F)c(=O)[n-]1 ZINC000786554196 1080682565 /nfs/dbraw/zinc/68/25/65/1080682565.db2.gz BGSAFXIIERXMCZ-AWEZNQCLSA-N -1 1 420.441 2.449 20 30 HEEDMM C#C[C@H](C)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000769644649 1081163194 /nfs/dbraw/zinc/16/31/94/1081163194.db2.gz JZUDYOKSKKJCHC-LBPRGKRZSA-N -1 1 403.416 2.195 20 30 HEEDMM C#C[C@@H](C)N(C)C(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000769644619 1081163315 /nfs/dbraw/zinc/16/33/15/1081163315.db2.gz CQHFGYNDSXDODS-CQSZACIVSA-N -1 1 400.456 2.352 20 30 HEEDMM C#C[C@@H](C)N(C)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000769655854 1078491666 /nfs/dbraw/zinc/49/16/66/1078491666.db2.gz LTKFUMXGQGXXOK-PBHICJAKSA-N -1 1 412.515 2.203 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-]C2(c3cccc(C#N)c3)CC2)c(=O)[nH]c1=O ZINC000769669064 1078508926 /nfs/dbraw/zinc/50/89/26/1078508926.db2.gz TYKOWFVOLBIORW-UHFFFAOYSA-N -1 1 416.503 2.368 20 30 HEEDMM COCCc1nc(C)c(C(C)=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)s1 ZINC000770601231 1078902591 /nfs/dbraw/zinc/90/25/91/1078902591.db2.gz GKVUYIMVVBHLRH-UHFFFAOYSA-N -1 1 412.493 2.392 20 30 HEEDMM C[C@H](C#N)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000770942773 1079087112 /nfs/dbraw/zinc/08/71/12/1079087112.db2.gz LNTXVOAGYOZWBU-LLVKDONJSA-N -1 1 400.416 2.386 20 30 HEEDMM C[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)N1CCC(Cc2ccccc2)CC1 ZINC000771081099 1079134153 /nfs/dbraw/zinc/13/41/53/1079134153.db2.gz UJTVDKIYZXWVRG-KRWDZBQOSA-N -1 1 403.548 2.469 20 30 HEEDMM CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(OC[C@H]2CCCCO2)c(F)c1 ZINC000771101591 1079151954 /nfs/dbraw/zinc/15/19/54/1079151954.db2.gz VKXFNOXMULCDOV-CYBMUJFWSA-N -1 1 400.414 2.355 20 30 HEEDMM O=S1(=O)[N-]C(=NCCCc2nc(Cc3ccc4c[nH]nc4c3)no2)c2ccccc21 ZINC000771478753 1079353893 /nfs/dbraw/zinc/35/38/93/1079353893.db2.gz MIYNWXJYWLUEGF-UHFFFAOYSA-N -1 1 422.470 2.208 20 30 HEEDMM CCS(=O)(=O)[N-]c1ccccc1C(=O)O[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000744578563 1077493290 /nfs/dbraw/zinc/49/32/90/1077493290.db2.gz MWXYXRIIDNGBOB-SFHVURJKSA-N -1 1 413.455 2.282 20 30 HEEDMM Cc1nc(Cn2cc(C([O-])=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)nn2)no1 ZINC000786306423 1080526551 /nfs/dbraw/zinc/52/65/51/1080526551.db2.gz JRJABHZOIRYUGI-JTQLQIEISA-N -1 1 420.216 2.286 20 30 HEEDMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OCCN3CCOCC3)c(Cl)c2)c(=O)o1 ZINC000768485849 1080578744 /nfs/dbraw/zinc/57/87/44/1080578744.db2.gz XLRYJHWHDUMJGC-WLMDGNKMSA-N -1 1 419.861 2.279 20 30 HEEDMM CCCS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)NCc1ccc(C#N)cc1 ZINC000746580880 1080583084 /nfs/dbraw/zinc/58/30/84/1080583084.db2.gz SOFSDNOHYRPIBA-UHFFFAOYSA-N -1 1 415.471 2.183 20 30 HEEDMM CN(C)c1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc(=O)[n-]1 ZINC000786494779 1080655397 /nfs/dbraw/zinc/65/53/97/1080655397.db2.gz WFWBPZPHPSYCSV-UHFFFAOYSA-N -1 1 415.475 2.246 20 30 HEEDMM N#CCOc1ccc(CC(=O)N[C@H](c2nn[n-]n2)c2ccc(Cl)c(F)c2)cc1 ZINC000769656835 1078493472 /nfs/dbraw/zinc/49/34/72/1078493472.db2.gz KERKOBUOCDUDIR-KRWDZBQOSA-N -1 1 400.801 2.343 20 30 HEEDMM C#CCOc1ccccc1CNC(=O)N1CCC(c2nc(C(=O)OCC)n[n-]2)CC1 ZINC000770619351 1078918405 /nfs/dbraw/zinc/91/84/05/1078918405.db2.gz QYAUPHLKUAQKFT-UHFFFAOYSA-N -1 1 411.462 2.083 20 30 HEEDMM C[C@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)N1CCC(Cc2ccccc2)CC1 ZINC000771081101 1079134233 /nfs/dbraw/zinc/13/42/33/1079134233.db2.gz UJTVDKIYZXWVRG-QGZVFWFLSA-N -1 1 403.548 2.469 20 30 HEEDMM O=S1(=O)[N-]/C(=N/Cc2nc(-c3c(Cl)nc4sccn43)no2)c2ccccc21 ZINC000771313596 1079279810 /nfs/dbraw/zinc/27/98/10/1079279810.db2.gz YITNBVMLKAWXLR-UHFFFAOYSA-N -1 1 420.863 2.338 20 30 HEEDMM Cc1nn2c(C=N[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(C(C)C)nc2s1 ZINC000766713710 1079301353 /nfs/dbraw/zinc/30/13/53/1079301353.db2.gz SODQVELFAJPDGF-UHFFFAOYSA-N -1 1 408.465 2.443 20 30 HEEDMM C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCOC3=O)cc2)cc1 ZINC000740811130 1076260965 /nfs/dbraw/zinc/26/09/65/1076260965.db2.gz QOMLLYHJGBVDSZ-UHFFFAOYSA-N -1 1 401.444 2.360 20 30 HEEDMM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(N3CCCNC3=O)c2)c1 ZINC000743265062 1077018125 /nfs/dbraw/zinc/01/81/25/1077018125.db2.gz ZIHPXKKATYGANT-UHFFFAOYSA-N -1 1 414.487 2.323 20 30 HEEDMM CCS(=O)(=O)[N-]c1ccccc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000744564698 1077474857 /nfs/dbraw/zinc/47/48/57/1077474857.db2.gz IWXCRDWDAUMGAH-CQSZACIVSA-N -1 1 407.492 2.336 20 30 HEEDMM N#Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1[O-] ZINC000785619521 1080123341 /nfs/dbraw/zinc/12/33/41/1080123341.db2.gz DKACVHJTKWCCRH-UHFFFAOYSA-N -1 1 414.361 2.366 20 30 HEEDMM CC(N=Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccc([O-])c(Cl)c1 ZINC000768770099 1080760034 /nfs/dbraw/zinc/76/00/34/1080760034.db2.gz ZAJDGFVLNBHKHD-UHFFFAOYSA-N -1 1 423.926 2.213 20 30 HEEDMM CC(N=Nc1nc2c(cnn2C(C)(C)C)c(=O)[n-]1)c1cccc(NS(C)(=O)=O)c1 ZINC000769810836 1078572824 /nfs/dbraw/zinc/57/28/24/1078572824.db2.gz UOJQPOFPAHJOJE-UHFFFAOYSA-N -1 1 417.495 2.495 20 30 HEEDMM Cn1ccnc1C([O-])=C(C#N)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000770863373 1079044342 /nfs/dbraw/zinc/04/43/42/1079044342.db2.gz UGVZKWKBKWOROK-GOSISDBHSA-N -1 1 411.421 2.384 20 30 HEEDMM Cn1ccnc1C(=O)C(C#N)=C([O-])c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000770863373 1079044347 /nfs/dbraw/zinc/04/43/47/1079044347.db2.gz UGVZKWKBKWOROK-GOSISDBHSA-N -1 1 411.421 2.384 20 30 HEEDMM O=S1(=O)[N-]/C(=N/Cc2nc(CCc3ccc4c(c3)CCO4)no2)c2ccccc21 ZINC000771413634 1079311759 /nfs/dbraw/zinc/31/17/59/1079311759.db2.gz OTBIEGUCPBGNEA-UHFFFAOYSA-N -1 1 410.455 2.028 20 30 HEEDMM COC(=O)n1ncc(C#N)c1[N-]c1nnc(Br)cc1Br ZINC001169969216 1079486980 /nfs/dbraw/zinc/48/69/80/1079486980.db2.gz ZPVIZXIWCCOTMW-UHFFFAOYSA-N -1 1 402.006 2.428 20 30 HEEDMM COC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)c1ccc(C#N)cc1 ZINC000740216729 1076128080 /nfs/dbraw/zinc/12/80/80/1076128080.db2.gz YQMXOKUHYLKRJY-MRXNPFEDSA-N -1 1 420.443 2.299 20 30 HEEDMM C#CCOc1cc(F)ccc1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000741637951 1076566407 /nfs/dbraw/zinc/56/64/07/1076566407.db2.gz BJBPKRXAZFFUQR-UHFFFAOYSA-N -1 1 414.437 2.050 20 30 HEEDMM C#CCN(CC#CC)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000742130698 1076760173 /nfs/dbraw/zinc/76/01/73/1076760173.db2.gz PAHCAJKSLCULCH-UHFFFAOYSA-N -1 1 424.478 2.357 20 30 HEEDMM C=CCNC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c(F)c2)c1 ZINC000785490293 1080016485 /nfs/dbraw/zinc/01/64/85/1080016485.db2.gz VBDICSVLKGEDTH-UHFFFAOYSA-N -1 1 406.435 2.394 20 30 HEEDMM C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000785515809 1080029726 /nfs/dbraw/zinc/02/97/26/1080029726.db2.gz SBMTYFFDUHRPEQ-UHFFFAOYSA-N -1 1 400.456 2.010 20 30 HEEDMM CC(=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1 ZINC000746491627 1080092674 /nfs/dbraw/zinc/09/26/74/1080092674.db2.gz FXXMPCLSPNDZPZ-UHFFFAOYSA-N -1 1 400.420 2.019 20 30 HEEDMM CSc1nc(C)c(CCC(=O)[C@H](C#N)C(=O)NCc2ccc(F)c(F)c2)c(=O)[n-]1 ZINC000786571619 1080696989 /nfs/dbraw/zinc/69/69/89/1080696989.db2.gz XTYUSBZKSOAPSS-ZDUSSCGKSA-N -1 1 420.441 2.449 20 30 HEEDMM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000787073756 1080979423 /nfs/dbraw/zinc/97/94/23/1080979423.db2.gz QZBRCKPWBKUWPM-INIZCTEOSA-N -1 1 406.467 2.203 20 30 HEEDMM CCN(CC#N)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000769733350 1078519661 /nfs/dbraw/zinc/51/96/61/1078519661.db2.gz WNLSMGUEVDVMMO-UHFFFAOYSA-N -1 1 404.404 2.087 20 30 HEEDMM Cn1ccnc1C([O-])=C(C#N)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000770863379 1079044357 /nfs/dbraw/zinc/04/43/57/1079044357.db2.gz UGVZKWKBKWOROK-SFHVURJKSA-N -1 1 411.421 2.384 20 30 HEEDMM Cn1ccnc1C(=O)C(C#N)=C([O-])c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000770863379 1079044361 /nfs/dbraw/zinc/04/43/61/1079044361.db2.gz UGVZKWKBKWOROK-SFHVURJKSA-N -1 1 411.421 2.384 20 30 HEEDMM C#CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000743292124 1077025667 /nfs/dbraw/zinc/02/56/67/1077025667.db2.gz XYECPIAUVOPJSO-UHFFFAOYSA-N -1 1 400.456 2.441 20 30 HEEDMM N#CCN1CCC(C[N-]S(=O)(=O)c2cc(Br)cnc2Cl)CC1 ZINC000769431761 1081071977 /nfs/dbraw/zinc/07/19/77/1081071977.db2.gz WYSYTGDUBGTBNH-UHFFFAOYSA-N -1 1 407.721 2.011 20 30 HEEDMM C[C@@H](CC#N)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000769765458 1078545137 /nfs/dbraw/zinc/54/51/37/1078545137.db2.gz LFPMGVVQRWKMDF-LBPRGKRZSA-N -1 1 418.431 2.475 20 30 HEEDMM C[N-]S(=O)(=O)c1ccc(C(=O)OCC#Cc2ccc(OC(F)(F)F)cc2)o1 ZINC000771334421 1079296007 /nfs/dbraw/zinc/29/60/07/1079296007.db2.gz ICXHKOFFGUWIHW-UHFFFAOYSA-N -1 1 403.334 2.295 20 30 HEEDMM COC(=O)n1ncc(C#N)c1[N-]c1ncccc1S(=O)(=O)N(C)c1ccccc1 ZINC001169965564 1079498995 /nfs/dbraw/zinc/49/89/95/1079498995.db2.gz WOAXVWAXRADNAU-UHFFFAOYSA-N -1 1 412.431 2.333 20 30 HEEDMM C#CCSCC[N-]S(=O)(=O)c1cc(C(=O)OC)c(Br)cc1F ZINC000739987071 1076090384 /nfs/dbraw/zinc/09/03/84/1076090384.db2.gz CVCXBAIDWAROCX-UHFFFAOYSA-N -1 1 410.286 2.020 20 30 HEEDMM CCS(=O)(=O)[N-]c1ccccc1C(=O)O[C@H](C(=O)OC)c1ccc(C#N)cc1 ZINC000740236370 1076130614 /nfs/dbraw/zinc/13/06/14/1076130614.db2.gz AXHYAXIEFCIXMI-KRWDZBQOSA-N -1 1 402.428 2.391 20 30 HEEDMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)NCC#N)c2)c1 ZINC000785511966 1080028335 /nfs/dbraw/zinc/02/83/35/1080028335.db2.gz PUCRYTYDLUJATG-UHFFFAOYSA-N -1 1 421.862 2.246 20 30 HEEDMM COc1cc(C(C)=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000746491939 1080092958 /nfs/dbraw/zinc/09/29/58/1080092958.db2.gz MIIOCQRVDJQMKG-UHFFFAOYSA-N -1 1 423.447 2.464 20 30 HEEDMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OCCN3CCOCC3)c(Cl)c2)c(=O)o1 ZINC000768485850 1080578701 /nfs/dbraw/zinc/57/87/01/1080578701.db2.gz XLRYJHWHDUMJGC-ZFDYTMOGSA-N -1 1 419.861 2.279 20 30 HEEDMM C#CCOc1cccc([N-]S(=O)(=O)c2cn(CCCCCC)c(=O)[nH]c2=O)c1 ZINC000769632606 1081150954 /nfs/dbraw/zinc/15/09/54/1081150954.db2.gz JAFDOXNMVVYIBH-UHFFFAOYSA-N -1 1 405.476 2.342 20 30 HEEDMM C#C[C@@H](C)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O ZINC000769645067 1081163232 /nfs/dbraw/zinc/16/32/32/1081163232.db2.gz SNYXAQAXVQYUJT-GFCCVEGCSA-N -1 1 403.416 2.195 20 30 HEEDMM C#CCOc1ccccc1C[N-]S(=O)(=O)c1cn(CCCCCC)c(=O)[nH]c1=O ZINC000769653183 1078487415 /nfs/dbraw/zinc/48/74/15/1078487415.db2.gz GWSOUSKMCFYXEV-UHFFFAOYSA-N -1 1 419.503 2.020 20 30 HEEDMM N#C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CC1 ZINC000769784915 1078564822 /nfs/dbraw/zinc/56/48/22/1078564822.db2.gz NUKOIPNCTPUHMQ-MRXNPFEDSA-N -1 1 416.415 2.133 20 30 HEEDMM COc1c(Br)cc(Br)cc1C=Nn1c(=O)cn[n-]c1=S ZINC000766474566 1079023983 /nfs/dbraw/zinc/02/39/83/1079023983.db2.gz PQPSUFHAKPATRK-UHFFFAOYSA-N -1 1 420.086 2.343 20 30 HEEDMM C[C@H](C#N)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000770946999 1079088083 /nfs/dbraw/zinc/08/80/83/1079088083.db2.gz VERORANHPCKURI-CZUORRHYSA-N -1 1 414.487 2.425 20 30 HEEDMM CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)c([O-])c1 ZINC000785488195 1079353000 /nfs/dbraw/zinc/35/30/00/1079353000.db2.gz QLEAPLMYYQUYBF-UHFFFAOYSA-N -1 1 408.458 2.201 20 30 HEEDMM C=CCOc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2[O-])cc1OC ZINC000771484731 1079355556 /nfs/dbraw/zinc/35/55/56/1079355556.db2.gz JCNPFVQHSLBJQP-WEVVVXLNSA-N -1 1 404.444 2.265 20 30 HEEDMM CCN(CC#N)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000743892792 1077204122 /nfs/dbraw/zinc/20/41/22/1077204122.db2.gz FESMHVPHUNHADC-INIZCTEOSA-N -1 1 413.503 2.095 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-][C@@H](C)c2cccc(C#N)c2)c(=O)[nH]c1=O ZINC000769660786 1078499232 /nfs/dbraw/zinc/49/92/32/1078499232.db2.gz MWFMNDYMKFDZQL-AWEZNQCLSA-N -1 1 404.492 2.440 20 30 HEEDMM C#CCSCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000740150843 1076107743 /nfs/dbraw/zinc/10/77/43/1076107743.db2.gz YZRATNUCDNRHLV-UHFFFAOYSA-N -1 1 418.496 2.312 20 30 HEEDMM C#CCCCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000742788482 1076879192 /nfs/dbraw/zinc/87/91/92/1076879192.db2.gz PDCRGLNAFZLPIE-UHFFFAOYSA-N -1 1 400.456 2.402 20 30 HEEDMM CN=c1scc(-c2ccc([O-])c(C(N)=O)c2)n1N=Cc1cnc2ccccc2n1 ZINC000745337892 1077805598 /nfs/dbraw/zinc/80/55/98/1077805598.db2.gz PQHIGUKIBZJEME-UHFFFAOYSA-N -1 1 404.455 2.377 20 30 HEEDMM COc1ccc(-c2csc3[nH]cnc(=NN=Cc4cn(CC(=O)[O-])nn4)c23)cc1 ZINC000768483646 1080577951 /nfs/dbraw/zinc/57/79/51/1080577951.db2.gz UEKBTOLCOPYDTE-UHFFFAOYSA-N -1 1 409.431 2.489 20 30 HEEDMM C#CCN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1[O-])[C@H]1CCS(=O)(=O)C1 ZINC000769716527 1078533613 /nfs/dbraw/zinc/53/36/13/1078533613.db2.gz MFSXMFZZKMOYKG-AWEZNQCLSA-N -1 1 408.476 2.002 20 30 HEEDMM C[C@H](CC#N)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000769765456 1078545110 /nfs/dbraw/zinc/54/51/10/1078545110.db2.gz LFPMGVVQRWKMDF-GFCCVEGCSA-N -1 1 418.431 2.475 20 30 HEEDMM O=S1(=O)[N-]/C(=N/CCCc2nc(Cn3cnc4ccccc43)no2)c2ccccc21 ZINC000771215351 1079231445 /nfs/dbraw/zinc/23/14/45/1079231445.db2.gz HKTXGTSDHHBSNJ-UHFFFAOYSA-N -1 1 422.470 2.139 20 30 HEEDMM CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C(C#N)=C([O-])C1=NN(CC(C)C)C(=O)CC1 ZINC000766847022 1079445821 /nfs/dbraw/zinc/44/58/21/1079445821.db2.gz WQWZTOWHCBAANM-AWEZNQCLSA-N -1 1 414.462 2.334 20 30 HEEDMM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2csc(-c3cnccn3)n2)cc1 ZINC000741111365 1076363485 /nfs/dbraw/zinc/36/34/85/1076363485.db2.gz LVUBKRBEABRCQW-CQSZACIVSA-N -1 1 420.454 2.263 20 30 HEEDMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCC#N)cc2)cc1C ZINC000785510126 1080027851 /nfs/dbraw/zinc/02/78/51/1080027851.db2.gz CWQQXGSBYZJOHN-UHFFFAOYSA-N -1 1 415.471 2.291 20 30 HEEDMM N#CCOc1ccc(CC(=O)N[C@@H](c2nn[n-]n2)c2ccc(Cl)c(F)c2)cc1 ZINC000769656841 1078493385 /nfs/dbraw/zinc/49/33/85/1078493385.db2.gz KERKOBUOCDUDIR-QGZVFWFLSA-N -1 1 400.801 2.343 20 30 HEEDMM CON=Cc1ccc(C(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000770276751 1078803493 /nfs/dbraw/zinc/80/34/93/1078803493.db2.gz QXKGXHYYSQKFJS-UHFFFAOYSA-N -1 1 406.341 2.382 20 30 HEEDMM C#CCSCC[N-]S(=O)(=O)c1cc(C(=O)OC)cc(F)c1Br ZINC000770255204 1078814636 /nfs/dbraw/zinc/81/46/36/1078814636.db2.gz XUSUOWQQGFWTKX-UHFFFAOYSA-N -1 1 410.286 2.020 20 30 HEEDMM CC(C)CN1N=C(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)CCC1=O ZINC000766840049 1079429973 /nfs/dbraw/zinc/42/99/73/1079429973.db2.gz HBFHSKVTVGWBEE-CQSZACIVSA-N -1 1 406.450 2.008 20 30 HEEDMM C=CCNS(=O)(=O)c1cccc(C(=O)OCCc2cc(C(C)=O)ccc2[O-])c1 ZINC000744553685 1077466171 /nfs/dbraw/zinc/46/61/71/1077466171.db2.gz RLJQBKAYOJCCAM-UHFFFAOYSA-N -1 1 403.456 2.459 20 30 HEEDMM CC(C[C@H]1COCCN1C(=O)OC(C)(C)C)=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000767356126 1079827153 /nfs/dbraw/zinc/82/71/53/1079827153.db2.gz NXIWHHYMBIBMCX-AWEZNQCLSA-N -1 1 422.507 2.127 20 30 HEEDMM CC(=N[N-]c1[nH+]cnc2[n-]cnc21)c1cc2c(cc1Br)NC(=O)CO2 ZINC000767370181 1079831871 /nfs/dbraw/zinc/83/18/71/1079831871.db2.gz DFOGVTPFSPTZDB-UHFFFAOYSA-N -1 1 402.212 2.282 20 30 HEEDMM CC(=O)Nc1ccc(O)c(C(C)=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000746492797 1080213160 /nfs/dbraw/zinc/21/31/60/1080213160.db2.gz XDFNKWUOEGVYMY-UHFFFAOYSA-N -1 1 406.420 2.102 20 30 HEEDMM CC(C)CN1c2ccccc2C(=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000746492592 1080274788 /nfs/dbraw/zinc/27/47/88/1080274788.db2.gz ZGBHTXZCACNIKX-UHFFFAOYSA-N -1 1 416.459 2.421 20 30 HEEDMM Cc1cc([O-])c(C(=O)C=Cc2ccc(OCCN3CCOCC3)c(Cl)c2)c(=O)o1 ZINC000768485847 1080578778 /nfs/dbraw/zinc/57/87/78/1080578778.db2.gz XLRYJHWHDUMJGC-AJQASEPBSA-N -1 1 419.861 2.279 20 30 HEEDMM CN(C)C(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2csc(-c3cnccn3)n2)cc1 ZINC000741111364 1076363583 /nfs/dbraw/zinc/36/35/83/1076363583.db2.gz LVUBKRBEABRCQW-AWEZNQCLSA-N -1 1 420.454 2.263 20 30 HEEDMM C#CCN(CC#CC)C(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000742130336 1076760634 /nfs/dbraw/zinc/76/06/34/1076760634.db2.gz QUQWRGWPEMEUIE-UHFFFAOYSA-N -1 1 424.478 2.357 20 30 HEEDMM C#CCCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000742788165 1076879158 /nfs/dbraw/zinc/87/91/58/1076879158.db2.gz LTFULHZTESTREC-KRWDZBQOSA-N -1 1 412.515 2.252 20 30 HEEDMM O=C1c2ccccc2C(=O)N1[C@@H]1CCCC(=NN=C2[N-]S(=O)(=O)c3ccccc32)C1 ZINC000745198194 1077772533 /nfs/dbraw/zinc/77/25/33/1077772533.db2.gz AKEPJKAZDHTWPJ-CQSZACIVSA-N -1 1 422.466 2.320 20 30 HEEDMM O=[N+]([O-])c1cc(Br)ccc1C=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000767770162 1080078686 /nfs/dbraw/zinc/07/86/86/1080078686.db2.gz GBNXLBXCELWHSA-UHFFFAOYSA-N -1 1 409.221 2.430 20 30 HEEDMM N#Cc1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1[O-] ZINC000785870974 1080290787 /nfs/dbraw/zinc/29/07/87/1080290787.db2.gz FPTBFCCXGMMUKU-UHFFFAOYSA-N -1 1 412.405 2.404 20 30 HEEDMM N#CCN(C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C1CC1 ZINC000769732862 1078519700 /nfs/dbraw/zinc/51/97/00/1078519700.db2.gz 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O=C(NCC[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F)C1N=CC=CC1=O ZINC000739957430 1076088214 /nfs/dbraw/zinc/08/82/14/1076088214.db2.gz CONVVUOSKSAERJ-WYMLVPIESA-N -1 1 423.800 2.164 20 30 HEEDMM C=CCNC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000785489489 1080015771 /nfs/dbraw/zinc/01/57/71/1080015771.db2.gz XCZLSLCOKCKKGT-UHFFFAOYSA-N -1 1 418.471 2.345 20 30 HEEDMM C=CCNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000785491677 1080017319 /nfs/dbraw/zinc/01/73/19/1080017319.db2.gz SWTWXOIQDUICOT-UHFFFAOYSA-N -1 1 406.435 2.394 20 30 HEEDMM COCC#CCOC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000785552050 1080054814 /nfs/dbraw/zinc/05/48/14/1080054814.db2.gz DMRHXLPKKIIKGT-UHFFFAOYSA-N -1 1 403.412 2.023 20 30 HEEDMM CC(=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCOCC2)cc1 ZINC000746491857 1080092827 /nfs/dbraw/zinc/09/28/27/1080092827.db2.gz PDOIOFUPPSNRJF-UHFFFAOYSA-N -1 1 418.475 2.275 20 30 HEEDMM Cc1nc(Cn2cc(C([O-])=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)nn2)no1 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HEEDMM CC(N=Nc1ncccc1S(=O)(=O)N1CCN(C)CC1)c1ccc([O-])c(Cl)c1 ZINC000768777448 1080792299 /nfs/dbraw/zinc/79/22/99/1080792299.db2.gz MFWIBEYLZUIUFZ-UHFFFAOYSA-N -1 1 423.926 2.213 20 30 HEEDMM CN(Cc1ccccc1)C(=O)C(C#N)=C([O-])c1ccc2c(c1)[nH]c(=S)n(C)c2=O ZINC000787073758 1080980165 /nfs/dbraw/zinc/98/01/65/1080980165.db2.gz QZBRCKPWBKUWPM-MRXNPFEDSA-N -1 1 406.467 2.203 20 30 HEEDMM C#C[C@@H](C)N(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000769645032 1081163155 /nfs/dbraw/zinc/16/31/55/1081163155.db2.gz QNPRBLFWHFSJMR-CQSZACIVSA-N -1 1 400.456 2.352 20 30 HEEDMM N#CCN1CCC[C@H](CNC(=O)c2cc(NC(=O)OCC(F)(F)F)ccc2[O-])C1 ZINC000770402088 1078842614 /nfs/dbraw/zinc/84/26/14/1078842614.db2.gz LVYQELOSQYFQAI-GFCCVEGCSA-N -1 1 414.384 2.468 20 30 HEEDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)NCc3cc(C#N)ccc3F)CC2)n1 ZINC000770703758 1078972363 /nfs/dbraw/zinc/97/23/63/1078972363.db2.gz DKERCOSAOLXPTI-UHFFFAOYSA-N -1 1 400.414 2.081 20 30 HEEDMM O=S1(=O)[N-]C(=NCCCc2nc(-c3ccc4cc[nH]c4n3)no2)c2ccccc21 ZINC000771397094 1079321513 /nfs/dbraw/zinc/32/15/13/1079321513.db2.gz MTUWZZHAYJTGQN-UHFFFAOYSA-N -1 1 408.443 2.284 20 30 HEEDMM O=C(NCC[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F)C1N=CC=CC1=O ZINC000739957429 1076088234 /nfs/dbraw/zinc/08/82/34/1076088234.db2.gz CONVVUOSKSAERJ-OWBHPGMISA-N -1 1 423.800 2.164 20 30 HEEDMM COC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)c1ccc(C#N)cc1 ZINC000740216725 1076127954 /nfs/dbraw/zinc/12/79/54/1076127954.db2.gz YQMXOKUHYLKRJY-INIZCTEOSA-N -1 1 420.443 2.299 20 30 HEEDMM CCc1cc2c(COC(=O)CCNC(=O)C3N=CC=CC3=O)cc(=O)oc2cc1[O-] ZINC000741342164 1076474545 /nfs/dbraw/zinc/47/45/45/1076474545.db2.gz FPMLZLVOIULOJD-MRCUWXFGSA-N -1 1 412.398 2.021 20 30 HEEDMM C#CCOc1cc(F)ccc1NS(=O)(=O)c1cc(OC)c(OC)c(C(=O)[O-])c1 ZINC000741658398 1076579481 /nfs/dbraw/zinc/57/94/81/1076579481.db2.gz WZJCSYMOKNPYKN-UHFFFAOYSA-N -1 1 409.391 2.354 20 30 HEEDMM CCC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ccc(I)cc1 ZINC000741809653 1076634665 /nfs/dbraw/zinc/63/46/65/1076634665.db2.gz HRMPYQHTHIRWOO-UHFFFAOYSA-N -1 1 408.203 2.263 20 30 HEEDMM CC(C[C@@H]1COCCN1C(=O)OC(C)(C)C)=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000767356129 1079827226 /nfs/dbraw/zinc/82/72/26/1079827226.db2.gz NXIWHHYMBIBMCX-CQSZACIVSA-N -1 1 422.507 2.127 20 30 HEEDMM CC(=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCC(=O)N2 ZINC000746492068 1080092149 /nfs/dbraw/zinc/09/21/49/1080092149.db2.gz NXCKJDVKYIYJAV-UHFFFAOYSA-N -1 1 402.432 2.323 20 30 HEEDMM COc1cc2c(cc1C=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)O[C@@H](C)C2 ZINC000746491757 1080092694 /nfs/dbraw/zinc/09/26/94/1080092694.db2.gz LLQWPRUYWVSVBN-LBPRGKRZSA-N -1 1 405.432 2.380 20 30 HEEDMM C[C@H](NC(=O)OC(C)(C)C)C(Cc1ccccc1)N=Nc1nc2[nH][n-]cc-2c(=O)n1 ZINC000746575771 1080550714 /nfs/dbraw/zinc/55/07/14/1080550714.db2.gz KTUKXISTLPKCSG-LBPRGKRZSA-N -1 1 411.466 2.356 20 30 HEEDMM Cc1nc(Cn2cc(C([O-])=C(C#N)C(=O)Nc3cc(Cl)cc(Cl)c3)nn2)no1 ZINC000786311577 1080557376 /nfs/dbraw/zinc/55/73/76/1080557376.db2.gz SXNINGBMDJVEOC-LBPRGKRZSA-N -1 1 420.216 2.286 20 30 HEEDMM C#C[C@H](C)N(C)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000769655857 1078491592 /nfs/dbraw/zinc/49/15/92/1078491592.db2.gz LTKFUMXGQGXXOK-YOEHRIQHSA-N -1 1 412.515 2.203 20 30 HEEDMM COc1c(Br)cc(C=Nn2c(=O)cn[n-]c2=S)cc1Br ZINC000766482267 1079034193 /nfs/dbraw/zinc/03/41/93/1079034193.db2.gz HTUYGFCUWPGTMS-UHFFFAOYSA-N -1 1 420.086 2.343 20 30 HEEDMM C[C@H](C#N)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000770946997 1079088102 /nfs/dbraw/zinc/08/81/02/1079088102.db2.gz VERORANHPCKURI-CJNGLKHVSA-N -1 1 414.487 2.425 20 30 HEEDMM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1cnn(-c2ccc(F)cc2)n1 ZINC000739156776 1076050475 /nfs/dbraw/zinc/05/04/75/1076050475.db2.gz QKHKJYOSFGTPFL-OAHLLOKOSA-N -1 1 407.361 2.139 20 30 HEEDMM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1cnn(-c2ccc(F)cc2)n1 ZINC000739156775 1076050529 /nfs/dbraw/zinc/05/05/29/1076050529.db2.gz QKHKJYOSFGTPFL-HNNXBMFYSA-N -1 1 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COc1ccc(CCNC(=O)C(C#N)=C([O-])c2nc(C)n3ccccc23)cc1OC ZINC000744031386 1077299437 /nfs/dbraw/zinc/29/94/37/1077299437.db2.gz VQFRECAFIYLYAS-MRXNPFEDSA-N -1 1 406.442 2.341 20 30 HEEDMM CC(=O)c1ccc([O-])c(CCOC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1 ZINC000744572465 1077486963 /nfs/dbraw/zinc/48/69/63/1077486963.db2.gz QPFDMDWTRNLOTJ-UHFFFAOYSA-N -1 1 416.455 2.186 20 30 HEEDMM CC(=O)c1ccc([O-])c(CCOC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1 ZINC000744788940 1077582123 /nfs/dbraw/zinc/58/21/23/1077582123.db2.gz WHQWCBDTHLMFCQ-UHFFFAOYSA-N -1 1 401.440 2.167 20 30 HEEDMM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(-c4nccn4C)n[nH]3)cc2[n-]c1=S ZINC000772502067 1079886271 /nfs/dbraw/zinc/88/62/71/1079886271.db2.gz SPAVAFMQQOXOAU-UHFFFAOYSA-N -1 1 407.459 2.247 20 30 HEEDMM Cn1cc(C=Nn2c(-c3ccc([O-])c(C(N)=O)c3)csc2=Nc2ccccn2)cn1 ZINC000767867093 1080190726 /nfs/dbraw/zinc/19/07/26/1080190726.db2.gz KWZYHUKXOIKVIK-UHFFFAOYSA-N -1 1 419.470 2.264 20 30 HEEDMM CC(C)(C)OC(=O)Nc1ccc(C(=O)N(CCC#N)CCN2CCOCC2)c([O-])c1 ZINC000769743825 1078556716 /nfs/dbraw/zinc/55/67/16/1078556716.db2.gz GHIGTWSZTYCVKH-UHFFFAOYSA-N -1 1 418.494 2.427 20 30 HEEDMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=Cc1cc(O)ccc1Br ZINC000769821550 1078561158 /nfs/dbraw/zinc/56/11/58/1078561158.db2.gz YWIRFDYPAZJCLB-UHFFFAOYSA-N -1 1 400.210 2.375 20 30 HEEDMM N#CCN1CCC(NC(=O)c2cc(NC(=O)OCC(F)(F)F)ccc2[O-])CC1 ZINC000769782689 1078563066 /nfs/dbraw/zinc/56/30/66/1078563066.db2.gz LLANLASPPODXAD-UHFFFAOYSA-N -1 1 400.357 2.221 20 30 HEEDMM C#CCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000743730966 1077098491 /nfs/dbraw/zinc/09/84/91/1077098491.db2.gz JOZRQMOCISIWRQ-UHFFFAOYSA-N -1 1 403.416 2.244 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-][C@@H](C)c2ccc(C#N)cc2)c(=O)[nH]c1=O ZINC000772651614 1080012917 /nfs/dbraw/zinc/01/29/17/1080012917.db2.gz WHJYXJAAWOYTLL-AWEZNQCLSA-N -1 1 404.492 2.440 20 30 HEEDMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)OCC(=O)NCCC#N)c2)cc1F ZINC000785488422 1080015235 /nfs/dbraw/zinc/01/52/35/1080015235.db2.gz RNFXPTYDJRCMBL-UHFFFAOYSA-N -1 1 419.434 2.122 20 30 HEEDMM C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1Cl ZINC000785518907 1080032413 /nfs/dbraw/zinc/03/24/13/1080032413.db2.gz ZYJYRJCCJYATGV-UHFFFAOYSA-N -1 1 420.874 2.355 20 30 HEEDMM CC(C)N1c2ccccc2C(=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000746491169 1080087574 /nfs/dbraw/zinc/08/75/74/1080087574.db2.gz AIUOGTFTXXURHY-UHFFFAOYSA-N -1 1 402.432 2.174 20 30 HEEDMM COCCOc1ccc(C(C)=N[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000746492373 1080093293 /nfs/dbraw/zinc/09/32/93/1080093293.db2.gz RIEKEEIKDXXRAB-UHFFFAOYSA-N -1 1 407.448 2.464 20 30 HEEDMM CCOC(=O)c1ccc(NC(=O)C(C#N)=C([O-])c2ncn(-c3ccccc3)n2)cc1 ZINC000768780897 1080795110 /nfs/dbraw/zinc/79/51/10/1080795110.db2.gz FPGMJOSWFFRQRC-QGZVFWFLSA-N -1 1 403.398 2.405 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-]Cc2ccc(C#N)cc2F)c(=O)[nH]c1=O ZINC000769647826 1078483944 /nfs/dbraw/zinc/48/39/44/1078483944.db2.gz UYAFSMUKMZNSBY-UHFFFAOYSA-N -1 1 408.455 2.018 20 30 HEEDMM C[C@@H](C#N)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000770946995 1079088028 /nfs/dbraw/zinc/08/80/28/1079088028.db2.gz VERORANHPCKURI-BBRMVZONSA-N -1 1 414.487 2.425 20 30 HEEDMM C=CCOc1ccc(/C=C\C(=O)Nc2cc(S(N)(=O)=O)ccc2[O-])cc1OC ZINC000771484730 1079355408 /nfs/dbraw/zinc/35/54/08/1079355408.db2.gz JCNPFVQHSLBJQP-UITAMQMPSA-N -1 1 404.444 2.265 20 30 HEEDMM C#CCCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000742790338 1076879507 /nfs/dbraw/zinc/87/95/07/1076879507.db2.gz BJCODINKSIBBGC-UHFFFAOYSA-N -1 1 400.456 2.402 20 30 HEEDMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)OCC(=O)NCCC#N)cc2)c1C ZINC000785516086 1080029315 /nfs/dbraw/zinc/02/93/15/1080029315.db2.gz VYSJQCOCXVAGFW-UHFFFAOYSA-N -1 1 415.471 2.291 20 30 HEEDMM C#CCNC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000785557266 1080056831 /nfs/dbraw/zinc/05/68/31/1080056831.db2.gz BIRDLHPNZUIEFA-UHFFFAOYSA-N -1 1 400.456 2.010 20 30 HEEDMM CC(C)[C@H](C#N)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000768498099 1080592681 /nfs/dbraw/zinc/59/26/81/1080592681.db2.gz HCNOLAKALJSNBP-INIZCTEOSA-N -1 1 418.431 2.379 20 30 HEEDMM O=S1(=O)[N-]/C(=N/Cc2nc(-c3cnn(-c4ccccc4)c3)no2)c2ccccc21 ZINC000771188197 1079214527 /nfs/dbraw/zinc/21/45/27/1079214527.db2.gz GRHOIMRTCBRBHL-UHFFFAOYSA-N -1 1 406.427 2.161 20 30 HEEDMM O=S1(=O)[N-]/C(=N/CCCc2nc(-c3cccn4ccnc34)no2)c2ccccc21 ZINC000771420725 1079314264 /nfs/dbraw/zinc/31/42/64/1079314264.db2.gz QTKOCMQBYIIZAI-UHFFFAOYSA-N -1 1 408.443 2.056 20 30 HEEDMM CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C(C#N)=C([O-])C1=NN(CC(C)C)C(=O)CC1 ZINC000766847023 1079445731 /nfs/dbraw/zinc/44/57/31/1079445731.db2.gz WQWZTOWHCBAANM-CQSZACIVSA-N -1 1 414.462 2.334 20 30 HEEDMM COCC[N-]C(=S)C(=C(O)C1=CCC(=NC(N)=O)C=C1)[n+]1cc([O-])cc(Cl)c1 ZINC000738005858 1075950071 /nfs/dbraw/zinc/95/00/71/1075950071.db2.gz CFRMDCSSHUKUJE-UHFFFAOYSA-O -1 1 423.902 2.083 20 30 HEEDMM COc1ccc(NC(=O)C(C#N)=C([O-])c2cnn(-c3ccc(F)cc3)n2)cc1OC ZINC000739156449 1076050559 /nfs/dbraw/zinc/05/05/59/1076050559.db2.gz XLEQNRMKCYXIKT-OAHLLOKOSA-N -1 1 409.377 2.385 20 30 HEEDMM C#CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2[O-])CC1 ZINC000740925441 1076307497 /nfs/dbraw/zinc/30/74/97/1076307497.db2.gz OLSLDLBKPJWQQS-UHFFFAOYSA-N -1 1 401.463 2.341 20 30 HEEDMM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1csc(-c2cnccn2)n1 ZINC000741111799 1076363522 /nfs/dbraw/zinc/36/35/22/1076363522.db2.gz ZLBPJNPGQCKDHI-LBPRGKRZSA-N -1 1 407.411 2.332 20 30 HEEDMM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1csc(-c2cnccn2)n1 ZINC000741111798 1076363637 /nfs/dbraw/zinc/36/36/37/1076363637.db2.gz ZLBPJNPGQCKDHI-GFCCVEGCSA-N -1 1 407.411 2.332 20 30 HEEDMM C#CCOc1ccc(C(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000745216590 1077780553 /nfs/dbraw/zinc/78/05/53/1077780553.db2.gz BBKPWHGRUSZBPS-UHFFFAOYSA-N -1 1 403.337 2.413 20 30 HEEDMM CCCCCCn1cc(S(=O)(=O)[N-]c2cccc(OCC#N)c2)c(=O)[nH]c1=O ZINC000769629310 1081146301 /nfs/dbraw/zinc/14/63/01/1081146301.db2.gz WTEALCUCMHJKQQ-UHFFFAOYSA-N -1 1 406.464 2.232 20 30 HEEDMM