smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCO[C@@H](CN2CCN(Cc3nsc(N(C)C)n3)CC2)C1 ZINC000159932912 488788425 /nfs/dbraw/zinc/78/84/25/488788425.db2.gz QAQKIOSYSRRUHJ-HNNXBMFYSA-N 0 1 368.551 0.831 10 70 FCIEMN Cc1cccc2nc(CNC(=O)CNS(=O)(=O)c3cnn(C)c3)[nH]c21 ZINC000160574681 488792081 /nfs/dbraw/zinc/79/20/81/488792081.db2.gz YTYYCXULZRZBJD-UHFFFAOYSA-N 0 1 362.415 0.200 10 70 FCIEMN Cc1ccc(-c2n[nH]c(NC(=O)Cn3cnc4c(cnn4C)c3=O)n2)o1 ZINC000160358573 488791189 /nfs/dbraw/zinc/79/11/89/488791189.db2.gz RVDYDKHXAGBRMX-UHFFFAOYSA-N 0 1 354.330 0.455 10 70 FCIEMN CC(C)(CNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2C1)N1CCOCC1 ZINC000161089704 488794742 /nfs/dbraw/zinc/79/47/42/488794742.db2.gz ZIZGSPYWYZLTGU-APWZRJJASA-N 0 1 353.507 0.840 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)n[nH]1 ZINC000161357135 208837613 /nfs/dbraw/zinc/83/76/13/208837613.db2.gz KJDNOCUKHBPJSY-BDJLRTHQSA-N 0 1 354.414 0.886 10 70 FCIEMN CC(C)CN1CCO[C@@H](CNC(=O)Cn2cnc(C(C)C)cc2=O)C1 ZINC000160796229 488793615 /nfs/dbraw/zinc/79/36/15/488793615.db2.gz UVFOYRKCWNFFBP-HNNXBMFYSA-N 0 1 350.463 0.840 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)n[nH]1 ZINC000161255683 488795649 /nfs/dbraw/zinc/79/56/49/488795649.db2.gz UQBPCMRHAUYRQD-VIFPVBQESA-N 0 1 356.386 0.025 10 70 FCIEMN CCN1CCN(c2ccc(CNC(=O)c3cccc(=O)n3C)cn2)CC1 ZINC000159782978 488787286 /nfs/dbraw/zinc/78/72/86/488787286.db2.gz DKZPNKVPLZSIQR-UHFFFAOYSA-N 0 1 355.442 0.852 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n[nH]1 ZINC000161356878 488796432 /nfs/dbraw/zinc/79/64/32/488796432.db2.gz KJDNOCUKHBPJSY-BZNIZROVSA-N 0 1 354.414 0.886 10 70 FCIEMN COc1ccc(-c2n[nH]c(CNC(=O)N[C@@H]3CCc4ncnn4C3)n2)cc1 ZINC000161122522 488794955 /nfs/dbraw/zinc/79/49/55/488794955.db2.gz DQEXOXIXPRYCEN-GFCCVEGCSA-N 0 1 368.401 0.886 10 70 FCIEMN COc1ccc(-c2nc(CNC(=O)N[C@@H]3CCc4ncnn4C3)n[nH]2)cc1 ZINC000161122522 488794958 /nfs/dbraw/zinc/79/49/58/488794958.db2.gz DQEXOXIXPRYCEN-GFCCVEGCSA-N 0 1 368.401 0.886 10 70 FCIEMN CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000159558180 488786199 /nfs/dbraw/zinc/78/61/99/488786199.db2.gz MMQYQTSDROOQLK-GASCZTMLSA-N 0 1 351.472 0.880 10 70 FCIEMN C[C@@H](NC(=O)CNC(=O)c1cccnc1)C1(N2CCOCC2)CCCC1 ZINC000161312392 488796130 /nfs/dbraw/zinc/79/61/30/488796130.db2.gz SLUXANZVRNGTHY-OAHLLOKOSA-N 0 1 360.458 0.961 10 70 FCIEMN CCc1noc(C)c1NC(=O)C(=O)NC[C@@H](C(C)C)N1CCN(C)CC1 ZINC000160043545 488788852 /nfs/dbraw/zinc/78/88/52/488788852.db2.gz NLXJTIHTPGSNTO-HNNXBMFYSA-N 0 1 365.478 0.872 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)CCNS(=O)(=O)c2cccnc2)n[nH]1 ZINC000161120258 488795091 /nfs/dbraw/zinc/79/50/91/488795091.db2.gz GAVYWTHRLMVIQW-NSHDSACASA-N 0 1 351.432 0.529 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)n[nH]1 ZINC000161119353 488795279 /nfs/dbraw/zinc/79/52/79/488795279.db2.gz YUENPYDNNUHGRM-KCJUWKMLSA-N 0 1 369.447 0.737 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)n[nH]1 ZINC000161415421 488796768 /nfs/dbraw/zinc/79/67/68/488796768.db2.gz RYEAYCCTHUPBBH-JTQLQIEISA-N 0 1 368.463 0.176 10 70 FCIEMN CN(C)CC(=O)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1 ZINC000159682010 488786604 /nfs/dbraw/zinc/78/66/04/488786604.db2.gz SUZPSHWEVLSRRC-UHFFFAOYSA-N 0 1 374.363 0.869 10 70 FCIEMN Cc1cccc2nc(CNC(=O)CNS(=O)(=O)c3cn(C)cn3)[nH]c21 ZINC000160395792 488791043 /nfs/dbraw/zinc/79/10/43/488791043.db2.gz SKKMUKSXCRHUKC-UHFFFAOYSA-N 0 1 362.415 0.200 10 70 FCIEMN CN(C)[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCC[C@@H]1NS(C)(=O)=O ZINC000160347615 488791219 /nfs/dbraw/zinc/79/12/19/488791219.db2.gz HPTMOCWIGFYZLW-IXDOHACOSA-N 0 1 367.515 0.993 10 70 FCIEMN CN(C)[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@@H]1NS(C)(=O)=O ZINC000160347354 488791296 /nfs/dbraw/zinc/79/12/96/488791296.db2.gz HPTMOCWIGFYZLW-YESZJQIVSA-N 0 1 367.515 0.993 10 70 FCIEMN O=C(NC[C@H](O)CN1CCc2ccccc2C1)N[C@@H]1CCc2ncnn2C1 ZINC000160938740 488794038 /nfs/dbraw/zinc/79/40/38/488794038.db2.gz CSVHIKXKJDRSRJ-SJORKVTESA-N 0 1 370.457 0.311 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)n[nH]1 ZINC000161491223 488797503 /nfs/dbraw/zinc/79/75/03/488797503.db2.gz RZQVISQSTHWWHP-VIFPVBQESA-N 0 1 356.386 0.025 10 70 FCIEMN Cn1cc(N2CCC[C@@H](N3CCC(c4ccnn4CCO)CC3)C2=O)cn1 ZINC000160077140 488789168 /nfs/dbraw/zinc/78/91/68/488789168.db2.gz IDHQRINFGRGKDA-GOSISDBHSA-N 0 1 372.473 0.984 10 70 FCIEMN Cn1cc(N2CCC[C@H](N3CCC(c4ccnn4CCO)CC3)C2=O)cn1 ZINC000160076994 488789573 /nfs/dbraw/zinc/78/95/73/488789573.db2.gz IDHQRINFGRGKDA-SFHVURJKSA-N 0 1 372.473 0.984 10 70 FCIEMN Cc1cccc2nc(CNC(=O)C3CCN(S(N)(=O)=O)CC3)[nH]c21 ZINC000160408246 488791291 /nfs/dbraw/zinc/79/12/91/488791291.db2.gz MTHMJSJGIGAOAC-UHFFFAOYSA-N 0 1 351.432 0.403 10 70 FCIEMN CCc1noc(C)c1NC(=O)C(=O)NC[C@H](C(C)C)N1CCN(C)CC1 ZINC000160043675 488788836 /nfs/dbraw/zinc/78/88/36/488788836.db2.gz NLXJTIHTPGSNTO-OAHLLOKOSA-N 0 1 365.478 0.872 10 70 FCIEMN Cc1nc(CN2CCN(C(=O)[C@H](C)Oc3cccc(CO)c3)CC2)n[nH]1 ZINC000160703741 488793282 /nfs/dbraw/zinc/79/32/82/488793282.db2.gz ZLZWSZXEJBRMMG-ZDUSSCGKSA-N 0 1 359.430 0.717 10 70 FCIEMN CC(C)N1CCO[C@H](CN2CCN(Cc3nsc(N(C)C)n3)CC2)C1 ZINC000159932781 488788607 /nfs/dbraw/zinc/78/86/07/488788607.db2.gz QAQKIOSYSRRUHJ-OAHLLOKOSA-N 0 1 368.551 0.831 10 70 FCIEMN CN(C)CC(=O)N1CCN(C(=O)CCc2cc3ccccc3[nH]c2=O)CC1 ZINC000160070944 488789233 /nfs/dbraw/zinc/78/92/33/488789233.db2.gz VREJWJVOVCHUAJ-UHFFFAOYSA-N 0 1 370.453 0.693 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n[nH]1 ZINC000161357005 488796122 /nfs/dbraw/zinc/79/61/22/488796122.db2.gz KJDNOCUKHBPJSY-ZBEGNZNMSA-N 0 1 354.414 0.886 10 70 FCIEMN C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CCC[C@@H](C2)N3)C1=O ZINC000160049910 208826029 /nfs/dbraw/zinc/82/60/29/208826029.db2.gz TZAXGSRKPVGLSP-ZRGWGRIASA-N 0 1 374.416 0.946 10 70 FCIEMN COc1ccnc(N2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)CC2)c1 ZINC000161308291 488796331 /nfs/dbraw/zinc/79/63/31/488796331.db2.gz SLFZWHTUCTXWDG-CYBMUJFWSA-N 0 1 357.418 0.528 10 70 FCIEMN C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CCC[C@@H](C2)N3)C1=O ZINC000160049791 488788869 /nfs/dbraw/zinc/78/88/69/488788869.db2.gz TZAXGSRKPVGLSP-KHYOSLBOSA-N 0 1 374.416 0.946 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)CCNS(=O)(=O)c2cccnc2)n[nH]1 ZINC000161120125 488795294 /nfs/dbraw/zinc/79/52/94/488795294.db2.gz GAVYWTHRLMVIQW-LLVKDONJSA-N 0 1 351.432 0.529 10 70 FCIEMN CN(C)Cc1cc(CNC(=O)c2ccnc3c(C(N)=O)cnn32)ccc1F ZINC000159633033 488786245 /nfs/dbraw/zinc/78/62/45/488786245.db2.gz LVCRXLXOBYCQNM-UHFFFAOYSA-N 0 1 370.388 0.959 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)n[nH]1 ZINC000161119497 488795285 /nfs/dbraw/zinc/79/52/85/488795285.db2.gz YUENPYDNNUHGRM-KWQFWETISA-N 0 1 369.447 0.737 10 70 FCIEMN COc1ccc(-c2n[nH]c(CNC(=O)N[C@H]3CCc4ncnn4C3)n2)cc1 ZINC000161122638 488795333 /nfs/dbraw/zinc/79/53/33/488795333.db2.gz DQEXOXIXPRYCEN-LBPRGKRZSA-N 0 1 368.401 0.886 10 70 FCIEMN COc1ccc(-c2nc(CNC(=O)N[C@H]3CCc4ncnn4C3)n[nH]2)cc1 ZINC000161122638 488795335 /nfs/dbraw/zinc/79/53/35/488795335.db2.gz DQEXOXIXPRYCEN-LBPRGKRZSA-N 0 1 368.401 0.886 10 70 FCIEMN Cc1cc(C[C@H](C)NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)n[nH]1 ZINC000161357265 488796193 /nfs/dbraw/zinc/79/61/93/488796193.db2.gz KJDNOCUKHBPJSY-MEDUHNTESA-N 0 1 354.414 0.886 10 70 FCIEMN O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160338143 488790918 /nfs/dbraw/zinc/79/09/18/488790918.db2.gz OPPJPBRRDYIXQN-QEEYODRMSA-N 0 1 368.437 0.733 10 70 FCIEMN CCc1noc(C)c1NC(=O)C(=O)N1CC[C@@H](CN2CCOCC2)C1 ZINC000160797924 488793591 /nfs/dbraw/zinc/79/35/91/488793591.db2.gz FXQUFMYXDZAYBU-ZDUSSCGKSA-N 0 1 350.419 0.665 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)n[nH]1 ZINC000161255546 488795738 /nfs/dbraw/zinc/79/57/38/488795738.db2.gz UQBPCMRHAUYRQD-SECBINFHSA-N 0 1 356.386 0.025 10 70 FCIEMN O=C(NC[C@@H](O)CN1CCc2ccccc2C1)N[C@@H]1CCc2ncnn2C1 ZINC000160938601 488794053 /nfs/dbraw/zinc/79/40/53/488794053.db2.gz CSVHIKXKJDRSRJ-IAGOWNOFSA-N 0 1 370.457 0.311 10 70 FCIEMN O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160338014 488790480 /nfs/dbraw/zinc/79/04/80/488790480.db2.gz OPPJPBRRDYIXQN-MDOVXXIYSA-N 0 1 368.437 0.733 10 70 FCIEMN Cc1cc(S(=O)(=O)N(CCOCCO)CCN(C)C)c(C)s1 ZINC000161302523 534033949 /nfs/dbraw/zinc/03/39/49/534033949.db2.gz JQWWQSRXPVCZEF-UHFFFAOYSA-N 0 1 350.506 0.926 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)n[nH]1 ZINC000161415298 488796904 /nfs/dbraw/zinc/79/69/04/488796904.db2.gz RYEAYCCTHUPBBH-SNVBAGLBSA-N 0 1 368.463 0.176 10 70 FCIEMN COc1ccnc(N2CCN(C(=O)N[C@H]3CCc4ncnn4C3)CC2)c1 ZINC000161308423 488796088 /nfs/dbraw/zinc/79/60/88/488796088.db2.gz SLFZWHTUCTXWDG-ZDUSSCGKSA-N 0 1 357.418 0.528 10 70 FCIEMN Cc1cc(C[C@@H](C)NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)n[nH]1 ZINC000161491095 488797360 /nfs/dbraw/zinc/79/73/60/488797360.db2.gz RZQVISQSTHWWHP-SECBINFHSA-N 0 1 356.386 0.025 10 70 FCIEMN Cc1nc(CN2CCN(C(=O)[C@@H](C)Oc3cccc(CO)c3)CC2)n[nH]1 ZINC000160703620 488793234 /nfs/dbraw/zinc/79/32/34/488793234.db2.gz ZLZWSZXEJBRMMG-CYBMUJFWSA-N 0 1 359.430 0.717 10 70 FCIEMN CC(C)CN1CCO[C@H](CNC(=O)Cn2cnc(C(C)C)cc2=O)C1 ZINC000160796056 488793669 /nfs/dbraw/zinc/79/36/69/488793669.db2.gz UVFOYRKCWNFFBP-OAHLLOKOSA-N 0 1 350.463 0.840 10 70 FCIEMN Cc1conc1NC(=O)C(=O)NC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000160172284 488790051 /nfs/dbraw/zinc/79/00/51/488790051.db2.gz QMPLXYKBLBLTBE-HNNXBMFYSA-N 0 1 358.398 0.457 10 70 FCIEMN CC(C)(CNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2C1)N1CCOCC1 ZINC000161089589 488794791 /nfs/dbraw/zinc/79/47/91/488794791.db2.gz ZIZGSPYWYZLTGU-VQIMIIECSA-N 0 1 353.507 0.840 10 70 FCIEMN C[C@H](NC(=O)CNC(=O)c1cccnc1)C1(N2CCOCC2)CCCC1 ZINC000161312252 488796238 /nfs/dbraw/zinc/79/62/38/488796238.db2.gz SLUXANZVRNGTHY-HNNXBMFYSA-N 0 1 360.458 0.961 10 70 FCIEMN Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000159911352 488787801 /nfs/dbraw/zinc/78/78/01/488787801.db2.gz LOTKOYCVAHOFGA-ZDUSSCGKSA-N 0 1 350.463 0.952 10 70 FCIEMN O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159810272 488788124 /nfs/dbraw/zinc/78/81/24/488788124.db2.gz FQHANPHVMHIQAI-OKILXGFUSA-N 0 1 355.435 0.847 10 70 FCIEMN CCC[C@@H]1CN(C(=O)NC[C@@H](C)N2CCOCC2)CCN1CCOC ZINC000160285791 488790467 /nfs/dbraw/zinc/79/04/67/488790467.db2.gz HHBGEOSDGSRPNN-IAGOWNOFSA-N 0 1 356.511 0.849 10 70 FCIEMN CCc1noc(C)c1NC(=O)C(=O)N1CC[C@H](CN2CCOCC2)C1 ZINC000160797798 488793579 /nfs/dbraw/zinc/79/35/79/488793579.db2.gz FXQUFMYXDZAYBU-CYBMUJFWSA-N 0 1 350.419 0.665 10 70 FCIEMN CCC[C@H]1CN(C(=O)NC[C@@H](C)N2CCOCC2)CCN1CCOC ZINC000160285923 488790203 /nfs/dbraw/zinc/79/02/03/488790203.db2.gz HHBGEOSDGSRPNN-SJORKVTESA-N 0 1 356.511 0.849 10 70 FCIEMN