smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c(C)c1C[C@@H](C)C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737508547 945087677 /nfs/dbraw/zinc/08/76/77/945087677.db2.gz CBYYJCQREXPRCY-SNVBAGLBSA-N 0 0 382.428 0.857 20 50 GCGDRN Cc1nnc(SCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)s1 ZINC000737534017 945091418 /nfs/dbraw/zinc/09/14/18/945091418.db2.gz QVDQWWKMRBFPBO-UHFFFAOYSA-N 0 0 376.427 0.580 20 50 GCGDRN Cn1c(CNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)nc2ccccc21 ZINC000737589113 945098489 /nfs/dbraw/zinc/09/84/89/945098489.db2.gz ANYXRAFEFPBURE-UHFFFAOYSA-N 0 0 391.395 0.898 20 50 GCGDRN Cn1cc([C@H]2CCCN2C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cn1 ZINC000737606031 945102434 /nfs/dbraw/zinc/10/24/34/945102434.db2.gz PPUUHHGFOGFZGW-CQSZACIVSA-N 0 0 381.400 0.792 20 50 GCGDRN N#Cc1cccc(C(=O)NNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c1 ZINC000737722290 945116237 /nfs/dbraw/zinc/11/62/37/945116237.db2.gz HBFZKLRFNITHCV-UHFFFAOYSA-N 0 0 391.351 0.027 20 50 GCGDRN NC(=O)[C@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000737729885 945118943 /nfs/dbraw/zinc/11/89/43/945118943.db2.gz FGQONIYFQJNQRQ-CYBMUJFWSA-N 0 0 380.368 0.037 20 50 GCGDRN NC(=O)c1cccc(CCNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c1 ZINC000737760683 945122979 /nfs/dbraw/zinc/12/29/79/945122979.db2.gz JMMMDMWUDAFTEX-UHFFFAOYSA-N 0 0 394.395 0.152 20 50 GCGDRN Nc1c(-c2nn[nH]n2)cnn1-c1ccc(C(=O)NNC(=O)c2ccc[nH]2)cc1 ZINC000737778002 945124109 /nfs/dbraw/zinc/12/41/09/945124109.db2.gz VMDFDVGJFRSVHT-UHFFFAOYSA-N 0 0 378.356 0.038 20 50 GCGDRN O=C(CCC1CCCC1)NCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737822302 945131027 /nfs/dbraw/zinc/13/10/27/945131027.db2.gz CWSBVVGSFYOGQC-UHFFFAOYSA-N 0 0 385.428 0.714 20 50 GCGDRN O=C(CCCc1nc(C2CC2)no1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737835465 945134054 /nfs/dbraw/zinc/13/40/54/945134054.db2.gz HTMSERLDZHSLCK-UHFFFAOYSA-N 0 0 382.384 0.911 20 50 GCGDRN O=C(CCCc1ccccn1)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000737835356 945134684 /nfs/dbraw/zinc/13/46/84/945134684.db2.gz GRXPDWONWDISKQ-UHFFFAOYSA-N 0 0 381.396 0.811 20 50 GCGDRN O=C(CCCNC(=O)c1ccccc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737840983 945137403 /nfs/dbraw/zinc/13/74/03/945137403.db2.gz HKPFLVXGPXIIEK-UHFFFAOYSA-N 0 0 393.407 0.838 20 50 GCGDRN O=C(CNC(=O)c1ccc(-c2nn[nH]n2)cc1)NNC(=O)c1ccc(Cl)cc1 ZINC000737890102 945146352 /nfs/dbraw/zinc/14/63/52/945146352.db2.gz RLOUPNSCCUFERS-UHFFFAOYSA-N 0 0 399.798 0.711 20 50 GCGDRN O=C(CNc1ccc(-c2nn[nH]n2)cc1)NNC(=O)Cn1cnc2ccccc21 ZINC000737894800 945146709 /nfs/dbraw/zinc/14/67/09/945146709.db2.gz KJBHWCIZHNFCHO-UHFFFAOYSA-N 0 0 391.395 0.476 20 50 GCGDRN O=C(CNc1ccc(-c2nn[nH]n2)cc1)NNC(=O)NCCc1cccs1 ZINC000737895815 945148557 /nfs/dbraw/zinc/14/85/57/945148557.db2.gz QVCPEYQSGHIWPO-UHFFFAOYSA-N 0 0 386.441 0.913 20 50 GCGDRN O=C(COCCOc1ccccc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737916238 945149740 /nfs/dbraw/zinc/14/97/40/945149740.db2.gz NBQSXBZKTHPGRD-UHFFFAOYSA-N 0 0 382.380 0.723 20 50 GCGDRN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)[C@H]1Cc2cc(F)ccc2O1 ZINC000737918786 945151626 /nfs/dbraw/zinc/15/16/26/945151626.db2.gz LECZIZQIGRJWFD-OAHLLOKOSA-N 0 0 398.354 0.536 20 50 GCGDRN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=S)NC(C1CC1)C1CC1 ZINC000737919599 945153062 /nfs/dbraw/zinc/15/30/62/945153062.db2.gz VWLMNDCWIDXCOG-UHFFFAOYSA-N 0 0 387.469 0.929 20 50 GCGDRN O=C(COc1cccc(-c2nn[nH]n2)c1)NNC(=O)COc1ccccc1O ZINC000737924521 945155535 /nfs/dbraw/zinc/15/55/35/945155535.db2.gz HMZVGXYYUGLLRE-UHFFFAOYSA-N 0 0 384.352 0.178 20 50 GCGDRN O=C(CSc1nnc(C2CC2)[nH]1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737953731 945164491 /nfs/dbraw/zinc/16/44/91/945164491.db2.gz NVHPWTSISMIKSS-UHFFFAOYSA-N 0 0 385.413 0.416 20 50 GCGDRN O=C(Cc1csc(-c2nc[nH]n2)n1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737978051 945171587 /nfs/dbraw/zinc/17/15/87/945171587.db2.gz OQQALIGDIWOTGC-UHFFFAOYSA-N 0 0 396.396 0.112 20 50 GCGDRN O=C(NC[C@H](CCO)c1ccccc1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738036937 945173920 /nfs/dbraw/zinc/17/39/20/945173920.db2.gz AKQHGRXFIBIBFS-INIZCTEOSA-N 0 0 395.423 0.977 20 50 GCGDRN O=C(NC[C@H](O)Cc1ccccc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738039908 945175034 /nfs/dbraw/zinc/17/50/34/945175034.db2.gz NURCGQMEKVJCDV-OAHLLOKOSA-N 0 0 381.396 0.414 20 50 GCGDRN O=C(NCCn1cnc2ccccc21)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738094537 945187488 /nfs/dbraw/zinc/18/74/88/945187488.db2.gz JTYCOVKUICVIFU-UHFFFAOYSA-N 0 0 391.395 0.861 20 50 GCGDRN O=C(NCc1nccn1C(F)F)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738122650 945192965 /nfs/dbraw/zinc/19/29/65/945192965.db2.gz GMPJMFFQMBOBGF-UHFFFAOYSA-N 0 0 377.315 0.603 20 50 GCGDRN O=C(NCc1cn2c(n1)CCCC2)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738124420 945194100 /nfs/dbraw/zinc/19/41/00/945194100.db2.gz NMZOUPWSNIIPSL-UHFFFAOYSA-N 0 0 381.400 0.544 20 50 GCGDRN O=C(NN=Cc1cnc2ccc(-c3nn[nH]n3)cn12)[C@H]1COc2ccccc2O1 ZINC000738130102 945207193 /nfs/dbraw/zinc/20/71/93/945207193.db2.gz JXPGPPCGTJNDOD-OAHLLOKOSA-N 0 0 390.363 0.805 20 50 GCGDRN O=C(NNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1cccc(-c2nn[nH]n2)c1 ZINC000738130966 945212798 /nfs/dbraw/zinc/21/27/98/945212798.db2.gz YKYXNSCZFMXXRH-ZDUSSCGKSA-N 0 0 383.412 0.419 20 50 GCGDRN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(N2CCNC2=O)cc1 ZINC000738134486 945221426 /nfs/dbraw/zinc/22/14/26/945221426.db2.gz OPBCHXGRZVMTCS-UHFFFAOYSA-N 0 0 392.379 0.471 20 50 GCGDRN O=C(NNC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)c1cccc(-c2nn[nH]n2)c1 ZINC000738295528 945258096 /nfs/dbraw/zinc/25/80/96/945258096.db2.gz HYRZQMULUGLRBX-ZDUSSCGKSA-N 0 0 395.354 0.893 20 50 GCGDRN CC(=O)c1c[nH]c(C(=O)OCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c1 ZINC000819832954 945297910 /nfs/dbraw/zinc/29/79/10/945297910.db2.gz DGSVWXJMOIQJEM-UHFFFAOYSA-N 0 0 397.351 0.015 20 50 GCGDRN C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)N1CCN(C)CC1 ZINC000819865363 945300392 /nfs/dbraw/zinc/30/03/92/945300392.db2.gz DAEVVHHARWXPBQ-JTQLQIEISA-N 0 0 398.393 0.965 20 50 GCGDRN CC(C)(C)N1C[C@@H](NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1=O ZINC000819914338 945311653 /nfs/dbraw/zinc/31/16/53/945311653.db2.gz QJXDCANDFLJVEF-LBPRGKRZSA-N 0 0 386.416 0.210 20 50 GCGDRN CC(C)[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1ccc(C(N)=O)nn1 ZINC000820031373 945332285 /nfs/dbraw/zinc/33/22/85/945332285.db2.gz DNTRNWDFSDBMSL-AWEZNQCLSA-N 0 0 397.399 0.302 20 50 GCGDRN CC(C)[C@@H]1CN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCS1 ZINC000820044565 945337566 /nfs/dbraw/zinc/33/75/66/945337566.db2.gz HFDWZGRBYPCQRY-AWEZNQCLSA-N 0 0 389.485 0.701 20 50 GCGDRN CC(C)C[C@H](CCO)CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000820057145 945338199 /nfs/dbraw/zinc/33/81/99/945338199.db2.gz XGDIZPLISYOTJR-LBPRGKRZSA-N 0 0 375.433 0.855 20 50 GCGDRN CC(C)C[C@@H](CCO)CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820056795 945338579 /nfs/dbraw/zinc/33/85/79/945338579.db2.gz SHVPOFKDLXLKIE-GFCCVEGCSA-N 0 0 375.433 0.855 20 50 GCGDRN CC(=O)Nc1ccc(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000735485324 944666486 /nfs/dbraw/zinc/66/64/86/944666486.db2.gz TUFIHCPQJMNNBQ-UHFFFAOYSA-N 0 0 379.380 0.829 20 50 GCGDRN CC(C)(C)SCC(=O)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735642704 944684095 /nfs/dbraw/zinc/68/40/95/944684095.db2.gz DTQOAELPNYPPNE-UHFFFAOYSA-N 0 0 392.441 0.703 20 50 GCGDRN CC(C)(C)[S@](=O)CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735642700 944685071 /nfs/dbraw/zinc/68/50/71/944685071.db2.gz DOMUZFVNNULADI-AREMUKBSSA-N 0 0 379.446 0.358 20 50 GCGDRN CC(C)CC(=O)NNC(=O)[C@H](C)Sc1nc(N)c(-c2nn[nH]n2)cc1C#N ZINC000735755260 944696296 /nfs/dbraw/zinc/69/62/96/944696296.db2.gz DLFXTEXYJSYVGC-QMMMGPOBSA-N 0 0 389.445 0.390 20 50 GCGDRN CC(C)c1noc(CCCNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)n1 ZINC000735952839 944727738 /nfs/dbraw/zinc/72/77/38/944727738.db2.gz NDLGLNIVKKWAPS-UHFFFAOYSA-N 0 0 399.415 0.950 20 50 GCGDRN C[C@@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)Nc1ccccc1 ZINC000736116104 944740920 /nfs/dbraw/zinc/74/09/20/944740920.db2.gz CBOFRXMTFSHVKH-LLVKDONJSA-N 0 0 394.395 0.838 20 50 GCGDRN C[C@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)Nc1ccccc1 ZINC000736116107 944741233 /nfs/dbraw/zinc/74/12/33/944741233.db2.gz CBOFRXMTFSHVKH-NSHDSACASA-N 0 0 394.395 0.838 20 50 GCGDRN C[C@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)Nc1ccccc1 ZINC000736120461 944745955 /nfs/dbraw/zinc/74/59/55/944745955.db2.gz ZWVJZVZJGLWVDT-NSHDSACASA-N 0 0 394.395 0.838 20 50 GCGDRN C[C@@](O)(CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccsc1 ZINC000736142480 944749037 /nfs/dbraw/zinc/74/90/37/944749037.db2.gz OVOTVEKZUGDDBL-MRXNPFEDSA-N 0 0 387.425 0.780 20 50 GCGDRN C[C@@](O)(CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000736144041 944749682 /nfs/dbraw/zinc/74/96/82/944749682.db2.gz XPCJAVOAMAKZCT-GOSISDBHSA-N 0 0 381.396 0.718 20 50 GCGDRN C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNC(=S)NCC1CCC1 ZINC000736184533 944754880 /nfs/dbraw/zinc/75/48/80/944754880.db2.gz LMARKULFURCBBL-JTQLQIEISA-N 0 0 375.458 0.929 20 50 GCGDRN C[C@@H]1[C@@H](C)[S@@](=O)CCN1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736222860 944768315 /nfs/dbraw/zinc/76/83/15/944768315.db2.gz GPRSPHPHEJQEHW-NFWWYOGNSA-N 0 0 377.430 0.062 20 50 GCGDRN C[C@@H]1CCCC[C@H]1OCC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000736273346 944784731 /nfs/dbraw/zinc/78/47/31/944784731.db2.gz RPVDQIHNGFQKFP-IUODEOHRSA-N 0 0 388.428 0.988 20 50 GCGDRN CCC(=O)NNC(=O)[C@@H](C)N1CCN(c2cccc(F)c2-c2nn[nH]n2)CC1 ZINC000736305846 944797710 /nfs/dbraw/zinc/79/77/10/944797710.db2.gz XHLAOHIFBZNNOK-LLVKDONJSA-N 0 0 390.423 0.074 20 50 GCGDRN CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000736320627 944800279 /nfs/dbraw/zinc/80/02/79/944800279.db2.gz VMDOHYLDQOZMDQ-SWLSCSKDSA-N 0 0 399.455 0.912 20 50 GCGDRN CCCC[C@H](COC)NC(=O)NNC(=O)COc1ccccc1-c1nn[nH]n1 ZINC000736437786 944821239 /nfs/dbraw/zinc/82/12/39/944821239.db2.gz KZHWKDQNEWDXCH-GFCCVEGCSA-N 0 0 391.432 0.781 20 50 GCGDRN CCCNC(=O)CN(CCC)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736483468 944830817 /nfs/dbraw/zinc/83/08/17/944830817.db2.gz JQIDNHZADOVDHM-UHFFFAOYSA-N 0 0 388.432 0.459 20 50 GCGDRN CCc1cc(CNC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)on1 ZINC000736675984 944866396 /nfs/dbraw/zinc/86/63/96/944866396.db2.gz NRVQSRNSQRZKFB-UHFFFAOYSA-N 0 0 386.372 0.327 20 50 GCGDRN CN(CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)CC(F)(F)F ZINC000736799657 944893466 /nfs/dbraw/zinc/89/34/66/944893466.db2.gz CDYYTWWQQHHKNE-UHFFFAOYSA-N 0 0 386.338 0.305 20 50 GCGDRN CNC(=O)[C@@H]1CCCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000736872039 944903398 /nfs/dbraw/zinc/90/33/98/944903398.db2.gz WAHMKUAPWXMYQP-AISSWFOISA-N 0 0 382.428 0.405 20 50 GCGDRN COC(=O)[C@H](NNC(=O)[C@H]1Cc2ccccc2O1)c1ccc(-c2nn[nH]n2)cc1 ZINC000736893621 944905510 /nfs/dbraw/zinc/90/55/10/944905510.db2.gz ADCXTHKHKPTFOM-HZPDHXFCSA-N 0 0 394.391 0.705 20 50 GCGDRN COC(=O)[C@H](NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(C#N)cc1 ZINC000736897434 944907394 /nfs/dbraw/zinc/90/73/94/944907394.db2.gz MDPIMSRMNKNSIJ-OAHLLOKOSA-N 0 0 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