smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]cc1C(=O)NNC(=O)[C@H](C)Oc1ccc(-c2nn[nH]n2)cc1 ZINC000737452709 945069504 /nfs/dbraw/zinc/06/95/04/945069504.db2.gz JQDMOJOFUWXTGD-VIFPVBQESA-N 0 0 356.346 0.127 20 50 FCGDRN Cc1nn(C)cc1[C@@H](C)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737513750 945089095 /nfs/dbraw/zinc/08/90/95/945089095.db2.gz STUOTJQGVXOWTN-SECBINFHSA-N 0 0 369.389 0.614 20 50 FCGDRN Cc1nonc1COC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000737548772 945095129 /nfs/dbraw/zinc/09/51/29/945095129.db2.gz WCAZTHKEGLIKQK-NYYWCZLTSA-N 0 0 354.330 0.855 20 50 FCGDRN Cn1c(=O)c2ccccc2[nH]c1=NNC(=O)c1sccc1-c1nn[nH]n1 ZINC000737596977 945099028 /nfs/dbraw/zinc/09/90/28/945099028.db2.gz PALFQUPMMLHUFX-UHFFFAOYSA-N 0 0 368.382 0.932 20 50 FCGDRN Cn1c(=O)c2ccccc2[nH]c1=NNC(=O)c1ccc(-c2nn[nH]n2)cn1 ZINC000737597196 945098219 /nfs/dbraw/zinc/09/82/19/945098219.db2.gz RILGTDWNLLXXCA-UHFFFAOYSA-N 0 0 363.341 0.266 20 50 FCGDRN N#CCOc1ccccc1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737697609 945113266 /nfs/dbraw/zinc/11/32/66/945113266.db2.gz JQEGCGHXPPEALR-UHFFFAOYSA-N 0 0 363.337 0.844 20 50 FCGDRN O=C(CCOc1ccccc1)NNC(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC000737850453 945139147 /nfs/dbraw/zinc/13/91/47/945139147.db2.gz YUOVIXLIEZKYQL-UHFFFAOYSA-N 0 0 353.342 0.492 20 50 FCGDRN O=C(COc1ccccc1-c1nn[nH]n1)NNC(=O)Cc1ccccn1 ZINC000737930214 945158435 /nfs/dbraw/zinc/15/84/35/945158435.db2.gz NPBPZPDJDRSLNT-UHFFFAOYSA-N 0 0 353.342 0.031 20 50 FCGDRN O=C(CSC1=NCCS1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737932130 945160241 /nfs/dbraw/zinc/16/02/41/945160241.db2.gz JQLUDYDFJLLWHN-UHFFFAOYSA-N 0 0 363.428 0.464 20 50 FCGDRN O=C(NCCNc1ccc(-c2nn[nH]n2)cn1)NNc1ccc(F)cn1 ZINC000738078509 945183701 /nfs/dbraw/zinc/18/37/01/945183701.db2.gz QYZCZKQQKDYNJQ-UHFFFAOYSA-N 0 0 358.341 0.534 20 50 FCGDRN O=C(NNC(=O)c1cccc2c1OCCO2)c1cccc(-c2nn[nH]n2)c1 ZINC000738134814 945223317 /nfs/dbraw/zinc/22/33/17/945223317.db2.gz UJCDBRHJDBFRLT-UHFFFAOYSA-N 0 0 366.337 0.713 20 50 FCGDRN C=CC1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819730257 945275616 /nfs/dbraw/zinc/27/56/16/945275616.db2.gz UGJIOIYFUPOKQG-UHFFFAOYSA-N 0 0 355.402 0.526 20 50 FCGDRN C=CCOCCCC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000819751219 945281503 /nfs/dbraw/zinc/28/15/03/945281503.db2.gz SNZWOAFKHCHQSW-UHFFFAOYSA-N 0 0 360.374 0.376 20 50 FCGDRN CC(=O)Nc1cncc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c1 ZINC000819825982 945295535 /nfs/dbraw/zinc/29/55/35/945295535.db2.gz BCGMCBNVHBJXRM-UHFFFAOYSA-N 0 0 366.341 0.295 20 50 FCGDRN CC(=O)Nc1cncc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c1 ZINC000819826615 945296989 /nfs/dbraw/zinc/29/69/89/945296989.db2.gz LSBDHUOKWBOPTR-UHFFFAOYSA-N 0 0 366.341 0.295 20 50 FCGDRN CC(C)[C@@H]1OCC[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820045910 945337034 /nfs/dbraw/zinc/33/70/34/945337034.db2.gz OMOPKGFTADWCDB-KBPBESRZSA-N 0 0 373.417 0.872 20 50 FCGDRN CC(C)(C)N1C[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1=O ZINC000735617817 944682206 /nfs/dbraw/zinc/68/22/06/944682206.db2.gz ARGCDFHMYDSAIR-GFCCVEGCSA-N 0 0 371.401 0.275 20 50 FCGDRN CC(C)C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735684815 944691421 /nfs/dbraw/zinc/69/14/21/944691421.db2.gz UNEICQNPYJFHEG-ZDUSSCGKSA-N 0 0 371.401 0.275 20 50 FCGDRN CC(C)CC(=O)NCCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735759098 944699483 /nfs/dbraw/zinc/69/94/83/944699483.db2.gz QAUJHXAUZPXXNT-UHFFFAOYSA-N 0 0 359.390 0.180 20 50 FCGDRN C[C@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cn1cccn1 ZINC000736017621 944734720 /nfs/dbraw/zinc/73/47/20/944734720.db2.gz QVYIQCPATCUIJF-LLVKDONJSA-N 0 0 369.389 0.344 20 50 FCGDRN C[C@H](Cn1ccnc1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736094960 944738494 /nfs/dbraw/zinc/73/84/94/944738494.db2.gz BRTZZYXGDKNALZ-SNVBAGLBSA-N 0 0 355.362 0.096 20 50 FCGDRN C[C@@H](NC(=S)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000736123738 944745794 /nfs/dbraw/zinc/74/57/94/944745794.db2.gz COPVOFUIHBPULJ-SECBINFHSA-N 0 0 361.431 0.539 20 50 FCGDRN CC1(C(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)CCOCC1 ZINC000736201499 944760085 /nfs/dbraw/zinc/76/00/85/944760085.db2.gz GCSXPSDCBFRYBC-UHFFFAOYSA-N 0 0 360.374 0.210 20 50 FCGDRN CCC(=O)NNC(=O)[C@@H](C)Sc1nc(C)nc(C)c1-c1nn[nH]n1 ZINC000736301498 944792663 /nfs/dbraw/zinc/79/26/63/944792663.db2.gz CZNDRZFWLLTMIY-SSDOTTSWSA-N 0 0 350.408 0.312 20 50 FCGDRN CCC(CC)[C@@H](O)CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736336186 944805234 /nfs/dbraw/zinc/80/52/34/944805234.db2.gz AJVPRCHVQMARBM-ZDUSSCGKSA-N 0 0 361.406 0.608 20 50 FCGDRN CCC(CC)NC(=O)C(=O)NN=Cc1ccc(OC)c(-c2nn[nH]n2)c1 ZINC000736346245 944805854 /nfs/dbraw/zinc/80/58/54/944805854.db2.gz WBVYPWOSMBATNV-UHFFFAOYSA-N 0 0 359.390 0.630 20 50 FCGDRN CCCNC(=O)NNC(=O)[C@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1 ZINC000736487511 944833434 /nfs/dbraw/zinc/83/34/34/944833434.db2.gz IYPIAGVZCGZMTB-CYBMUJFWSA-N 0 0 358.406 0.576 20 50 FCGDRN CCOC(=O)C(C#N)=CNC1CCN(c2ccc(-c3nn[nH]n3)cn2)CC1 ZINC000736586717 944848615 /nfs/dbraw/zinc/84/86/15/944848615.db2.gz PCWRHSODBZZQON-QBFSEMIESA-N 0 0 368.401 0.791 20 50 FCGDRN CCOC(=O)C(C#N)=CNC1CCN(c2ccc(-c3nn[nH]n3)cn2)CC1 ZINC000736586715 944849760 /nfs/dbraw/zinc/84/97/60/944849760.db2.gz PCWRHSODBZZQON-ACCUITESSA-N 0 0 368.401 0.791 20 50 FCGDRN CCOC(=O)CN(C)C(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736597004 944852084 /nfs/dbraw/zinc/85/20/84/944852084.db2.gz XZMJCBCDKCRIHA-WUXMJOGZSA-N 0 0 357.374 0.442 20 50 FCGDRN CCc1cc(CNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH]n1 ZINC000736673803 944866234 /nfs/dbraw/zinc/86/62/34/944866234.db2.gz AGMYVSKYTCSTGU-UHFFFAOYSA-N 0 0 355.362 0.296 20 50 FCGDRN CN(C[C@@H]1CCCCO1)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736795745 944890913 /nfs/dbraw/zinc/89/09/13/944890913.db2.gz XYWXOSGPEKUGQO-ZDUSSCGKSA-N 0 0 359.390 0.722 20 50 FCGDRN CNC(=O)NNC(=O)c1ccc(Oc2ccc(-c3nn[nH]n3)cn2)cc1 ZINC000736878270 944903024 /nfs/dbraw/zinc/90/30/24/944903024.db2.gz BXODSLJMAFBCSA-UHFFFAOYSA-N 0 0 354.330 0.628 20 50 FCGDRN COC(=O)N1CCC[C@@H](NC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736936874 944913917 /nfs/dbraw/zinc/91/39/17/944913917.db2.gz RWKFKGVBWVHEIY-GFCCVEGCSA-N 0 0 360.378 0.724 20 50 FCGDRN CSC[C@@H](C)C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000737178718 944976972 /nfs/dbraw/zinc/97/69/72/944976972.db2.gz CMOFEVQNNQVMNJ-SECBINFHSA-N 0 0 350.404 0.392 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)N2CC(n3cccn3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211169 944984117 /nfs/dbraw/zinc/98/41/17/944984117.db2.gz BACLEIMJYGBTNV-MLPAPPSSSA-N 0 0 363.385 0.701 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)NCCC[S@@](C)=O)cc(-c2nn[nH]n2)n1C ZINC000737211364 944985181 /nfs/dbraw/zinc/98/51/81/944985181.db2.gz BWISTGBHFPBIST-GRLJGPAPSA-N 0 0 361.431 0.305 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)N[C@@H](C)c2nncn2C)cc(-c2nn[nH]n2)n1C ZINC000737213702 945005796 /nfs/dbraw/zinc/00/57/96/945005796.db2.gz VZZFJVMZDKVYPK-IWKZGAEBSA-N 0 0 366.389 0.427 20 50 FCGDRN C[C@@H](O)[C@H](C)SCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820467868 945457105 /nfs/dbraw/zinc/45/71/05/945457105.db2.gz NRAPPXNUTFGQAV-BDAKNGLRSA-N 0 0 350.404 0.130 20 50 FCGDRN CC1(O)CCC(NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820623197 945501452 /nfs/dbraw/zinc/50/14/52/945501452.db2.gz HRYDYWHMLLPXFP-UHFFFAOYSA-N 0 0 359.390 0.504 20 50 FCGDRN CC[C@@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H](C)O1 ZINC000820994647 945605229 /nfs/dbraw/zinc/60/52/29/945605229.db2.gz JOHJMBMRLZALCH-SMDDNHRTSA-N 0 0 373.417 0.127 20 50 FCGDRN CC[C@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@@H](C)O1 ZINC000820995201 945608193 /nfs/dbraw/zinc/60/81/93/945608193.db2.gz NZMXXZSHJBVEHJ-RISCZKNCSA-N 0 0 373.417 0.127 20 50 FCGDRN CCO[C@H]1CCCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821366983 945680922 /nfs/dbraw/zinc/68/09/22/945680922.db2.gz AALQCXCAKYGULC-AWEZNQCLSA-N 0 0 373.417 0.129 20 50 FCGDRN COC(=O)[C@@H]1CCC[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821655968 945778603 /nfs/dbraw/zinc/77/86/03/945778603.db2.gz VBVIOXCJTZNZQF-QWHCGFSZSA-N 0 0 372.385 0.607 20 50 FCGDRN COCC[C@](C)(O)CNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000821685869 945809269 /nfs/dbraw/zinc/80/92/69/945809269.db2.gz SZCNUFNCNDGDHA-FUIJVIPGSA-N 0 0 373.417 0.324 20 50 FCGDRN COCCOC1CN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821692452 945824190 /nfs/dbraw/zinc/82/41/90/945824190.db2.gz YARTYYRJFAPUMU-AWNIVKPZSA-N 0 0 371.401 0.294 20 50 FCGDRN COc1cc(Cl)ccc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000821717302 945846204 /nfs/dbraw/zinc/84/62/04/945846204.db2.gz NFZLOUYJMMYBBM-UHFFFAOYSA-N 0 0 361.749 0.932 20 50 FCGDRN COc1ccc(NNC(=O)c2cc(-c3nn[nH]n3)cn2C)c([N+](=O)[O-])c1 ZINC000821835704 945881455 /nfs/dbraw/zinc/88/14/55/945881455.db2.gz PWZIRTUIOHLPMJ-UHFFFAOYSA-N 0 0 358.318 0.879 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)N2C[C@H]3CC[C@@H](C2)O3)cc(-c2nn[nH]n2)n1C ZINC000822028389 945941129 /nfs/dbraw/zinc/94/11/29/945941129.db2.gz NTYWCEYXTUNXOZ-ZTTPKUNYSA-N 0 0 353.386 0.810 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)OCc2ncnn2C)cc(-c2nn[nH]n2)n1C ZINC000822028527 945944514 /nfs/dbraw/zinc/94/45/14/945944514.db2.gz OYFBFRSFUBPGRL-NYYWCZLTSA-N 0 0 353.346 0.293 20 50 FCGDRN Cc1c(C=C(C#N)C(=O)NC[C@H](O)C(F)(F)F)cc(-c2nn[nH]n2)n1C ZINC000822028659 945946027 /nfs/dbraw/zinc/94/60/27/945946027.db2.gz RMDSTQKOYFDZNT-BWLWAFFFSA-N 0 0 369.307 0.460 20 50 FCGDRN Cc1ccc(NCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)c(C)c1 ZINC000822254684 946033882 /nfs/dbraw/zinc/03/38/82/946033882.db2.gz OSLKYYXCXDMFAL-UHFFFAOYSA-N 0 0 354.374 0.685 20 50 FCGDRN Cc1cccc(OCC(=O)NNC(=O)Cc2cccc(-c3nn[nH]n3)c2)c1 ZINC000822326856 946055013 /nfs/dbraw/zinc/05/50/13/946055013.db2.gz BSUUPRAJVNGFOK-UHFFFAOYSA-N 0 0 366.381 0.944 20 50 FCGDRN Cn1cc(-c2nn[nH]n2)cc1C(=O)NNC(=O)c1ccc2ccccc2n1 ZINC000822645616 946144703 /nfs/dbraw/zinc/14/47/03/946144703.db2.gz HLUACVXYJOZDMO-UHFFFAOYSA-N 0 0 362.353 0.828 20 50 FCGDRN O=C(COC(=O)[C@@H]1C[C@H]1C1CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823018498 946273706 /nfs/dbraw/zinc/27/37/06/946273706.db2.gz PJJVQGHSATUZIO-QWHCGFSZSA-N 0 0 370.369 0.217 20 50 FCGDRN O=C(Cc1ccncc1)NNC(=O)NCc1ccc(-c2nn[nH]n2)cc1F ZINC000823114998 946317681 /nfs/dbraw/zinc/31/76/81/946317681.db2.gz HAWKKQXSHOEGBG-UHFFFAOYSA-N 0 0 370.348 0.474 20 50 FCGDRN O=C(NNC(=O)[C@H]1CCCc2n[nH]cc21)c1cccc(-c2nn[nH]n2)c1 ZINC000823273577 946386926 /nfs/dbraw/zinc/38/69/26/946386926.db2.gz RCLAWXPHOMNXGQ-NSHDSACASA-N 0 0 352.358 0.471 20 50 FCGDRN O=C(NNC(=O)N1CCOC2(CCCC2)C1)c1ccc(-c2nn[nH]n2)cc1 ZINC000823276973 946392369 /nfs/dbraw/zinc/39/23/69/946392369.db2.gz AMYJSLJGGBCPMR-UHFFFAOYSA-N 0 0 371.401 0.866 20 50 FCGDRN C[C@@H]1CC[C@H](C(=O)OCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824907603 946988239 /nfs/dbraw/zinc/98/82/39/946988239.db2.gz JKXKCDRWURTEDE-MFKMUULPSA-N 0 0 372.385 0.607 20 50 FCGDRN CS(=O)(=O)c1cccc(NNC(=O)Cc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000826224067 947662641 /nfs/dbraw/zinc/66/26/41/947662641.db2.gz MUSNNIOVTKDGKO-UHFFFAOYSA-N 0 0 372.410 0.956 20 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