smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@H]21 ZINC000159700099 389371409 /nfs/dbraw/zinc/37/14/09/389371409.db2.gz RKZXOCWYDPZFKP-VXGBXAGGSA-N 1 2 297.399 0.080 10 70 CCIELO C[N@H+]1CCO[C@@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@H]21 ZINC000159700099 389371412 /nfs/dbraw/zinc/37/14/12/389371412.db2.gz RKZXOCWYDPZFKP-VXGBXAGGSA-N 1 2 297.399 0.080 10 70 CCIELO O=C1NCCCC[C@H]1SCC[NH+]1CCOCC1 ZINC000159960514 350693250 /nfs/dbraw/zinc/69/32/50/350693250.db2.gz MWZZUKXQYQZVGT-LLVKDONJSA-N 1 2 258.387 0.721 10 70 CCIELO C[C@@H](C(=O)N(C)C)[N@@H+]1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000159471674 389367870 /nfs/dbraw/zinc/36/78/70/389367870.db2.gz VGDJFZCIJGTSOE-SMDDNHRTSA-N 1 2 280.372 0.444 10 70 CCIELO C[C@@H](C(=O)N(C)C)[N@H+]1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000159471674 389367872 /nfs/dbraw/zinc/36/78/72/389367872.db2.gz VGDJFZCIJGTSOE-SMDDNHRTSA-N 1 2 280.372 0.444 10 70 CCIELO C[N@@H+]1CCO[C@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@@H]21 ZINC000159700517 389371396 /nfs/dbraw/zinc/37/13/96/389371396.db2.gz RKZXOCWYDPZFKP-RYUDHWBXSA-N 1 2 297.399 0.080 10 70 CCIELO C[N@H+]1CCO[C@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@@H]21 ZINC000159700517 389371399 /nfs/dbraw/zinc/37/13/99/389371399.db2.gz RKZXOCWYDPZFKP-RYUDHWBXSA-N 1 2 297.399 0.080 10 70 CCIELO C[C@H](CNC(=O)N1CCO[C@@H](C)[C@@H]1C)[NH+]1CCOCC1 ZINC000159891081 389376130 /nfs/dbraw/zinc/37/61/30/389376130.db2.gz RQDLWFACIWCAGV-AGIUHOORSA-N 1 2 285.388 0.526 10 70 CCIELO COc1ccc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)nn1 ZINC000160401232 523709861 /nfs/dbraw/zinc/70/98/61/523709861.db2.gz WRANOIHSIBMWDZ-NSHDSACASA-N 1 2 292.339 0.078 10 70 CCIELO COc1ccc(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)nn1 ZINC000160401232 523709871 /nfs/dbraw/zinc/70/98/71/523709871.db2.gz WRANOIHSIBMWDZ-NSHDSACASA-N 1 2 292.339 0.078 10 70 CCIELO C[N@@H+]1CCO[C@@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@@H]21 ZINC000159700251 350685291 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COC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC000161193620 523682653 /nfs/dbraw/zinc/68/26/53/523682653.db2.gz DLHYKNJWSGZSPE-VXGBXAGGSA-N 1 2 291.351 0.857 10 70 CCIELO COc1ccc(C(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)nn1 ZINC000160401090 523706856 /nfs/dbraw/zinc/70/68/56/523706856.db2.gz WRANOIHSIBMWDZ-LLVKDONJSA-N 1 2 292.339 0.078 10 70 CCIELO COc1ccc(C(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)nn1 ZINC000160401090 523706859 /nfs/dbraw/zinc/70/68/59/523706859.db2.gz WRANOIHSIBMWDZ-LLVKDONJSA-N 1 2 292.339 0.078 10 70 CCIELO C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000159658495 350684164 /nfs/dbraw/zinc/68/41/64/350684164.db2.gz SZRQASFQTDJVML-QJPTWQEYSA-N 1 2 297.399 0.079 10 70 CCIELO C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000159658495 350684167 /nfs/dbraw/zinc/68/41/67/350684167.db2.gz SZRQASFQTDJVML-QJPTWQEYSA-N 1 2 297.399 0.079 10 70 CCIELO Cn1cnc2cc(C(=O)N3CC[NH+](C4CC4)CC3)cnc21 ZINC000160254826 389384877 /nfs/dbraw/zinc/38/48/77/389384877.db2.gz KRVTVKLLGSAMOM-UHFFFAOYSA-N 1 2 285.351 0.889 10 70 CCIELO Cc1cc(C)n2c(C[N@@H+]3CCC[C@H]3C(N)=O)cnc2n1 ZINC000160335352 389387017 /nfs/dbraw/zinc/38/70/17/389387017.db2.gz BMDJXYIRVUJYKK-LBPRGKRZSA-N 1 2 273.340 0.796 10 70 CCIELO Cc1cc(C)n2c(C[N@H+]3CCC[C@H]3C(N)=O)cnc2n1 ZINC000160335352 389387022 /nfs/dbraw/zinc/38/70/22/389387022.db2.gz BMDJXYIRVUJYKK-LBPRGKRZSA-N 1 2 273.340 0.796 10 70 CCIELO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)OC)C1 ZINC000161423367 523596346 /nfs/dbraw/zinc/59/63/46/523596346.db2.gz YYFFUMHJHXJMNF-SNVBAGLBSA-N 1 2 252.318 0.650 10 70 CCIELO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)OC)C1 ZINC000161423367 523596351 /nfs/dbraw/zinc/59/63/51/523596351.db2.gz YYFFUMHJHXJMNF-SNVBAGLBSA-N 1 2 252.318 0.650 10 70 CCIELO CCCNC(=O)CS(=O)(=O)Cc1[nH+]ccn1C(C)C ZINC000161211681 519881571 /nfs/dbraw/zinc/88/15/71/519881571.db2.gz KEMVXGRBZOJWEV-UHFFFAOYSA-N 1 2 287.385 0.905 10 70 CCIELO C[C@H](CNC(=O)N1CCO[C@@H](C)[C@H]1C)[NH+]1CCOCC1 ZINC000159890976 389375590 /nfs/dbraw/zinc/37/55/90/389375590.db2.gz RQDLWFACIWCAGV-UPJWGTAASA-N 1 2 285.388 0.526 10 70 CCIELO C[C@H](CNC(=O)c1cccc(F)n1)[NH+]1CCOCC1 ZINC000161482899 350722409 /nfs/dbraw/zinc/72/24/09/350722409.db2.gz RQWIUAFQCHLIHK-SNVBAGLBSA-N 1 2 267.304 0.671 10 70 CCIELO Cc1c(C(=O)NC[C@@H]2C[N@H+](C)CCO2)cnn1CC(C)C ZINC000161170660 350714908 /nfs/dbraw/zinc/71/49/08/350714908.db2.gz BZIBTUCQABGWRD-CYBMUJFWSA-N 1 2 294.399 0.908 10 70 CCIELO Cc1c(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)cnn1CC(C)C ZINC000161170660 350714914 /nfs/dbraw/zinc/71/49/14/350714914.db2.gz BZIBTUCQABGWRD-CYBMUJFWSA-N 1 2 294.399 0.908 10 70 CCIELO Cn1cnnc1C[NH+]1CCC(c2ccnn2C)CC1 ZINC000160900785 350708570 /nfs/dbraw/zinc/70/85/70/350708570.db2.gz KVFPPPAMVIWHNI-UHFFFAOYSA-N 1 2 260.345 0.928 10 70 CCIELO Cc1nn(C)c(C)c1C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000160432214 350700640 /nfs/dbraw/zinc/70/06/40/350700640.db2.gz PLKOHFYPUBISNQ-CYBMUJFWSA-N 1 2 292.383 0.630 10 70 CCIELO Cc1nn(C)c(C)c1C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000160432214 350700642 /nfs/dbraw/zinc/70/06/42/350700642.db2.gz PLKOHFYPUBISNQ-CYBMUJFWSA-N 1 2 292.383 0.630 10 70 CCIELO C[C@H](CNC(=O)N1CCC[C@](C)(O)C1)[NH+]1CCOCC1 ZINC000160285646 350697857 /nfs/dbraw/zinc/69/78/57/350697857.db2.gz SDMOKUGDMVIDJB-OCCSQVGLSA-N 1 2 285.388 0.264 10 70 CCIELO C[C@@H](CNC(=O)N1CCC[C@](C)(O)C1)[NH+]1CCOCC1 ZINC000160285520 389385528 /nfs/dbraw/zinc/38/55/28/389385528.db2.gz SDMOKUGDMVIDJB-JSGCOSHPSA-N 1 2 285.388 0.264 10 70 CCIELO COc1ncnc2c1C[N@H+](CC(OC)OC)CC2 ZINC000160790122 525084810 /nfs/dbraw/zinc/08/48/10/525084810.db2.gz FWUJWEABNPQMRT-UHFFFAOYSA-N 1 2 253.302 0.462 10 70 CCIELO COc1ncnc2c1C[N@@H+](CC(OC)OC)CC2 ZINC000160790122 525084824 /nfs/dbraw/zinc/08/48/24/525084824.db2.gz FWUJWEABNPQMRT-UHFFFAOYSA-N 1 2 253.302 0.462 10 70 CCIELO Cc1nn(C)c(C)c1C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000160432349 350700593 /nfs/dbraw/zinc/70/05/93/350700593.db2.gz PLKOHFYPUBISNQ-ZDUSSCGKSA-N 1 2 292.383 0.630 10 70 CCIELO Cc1nn(C)c(C)c1C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000160432349 350700596 /nfs/dbraw/zinc/70/05/96/350700596.db2.gz PLKOHFYPUBISNQ-ZDUSSCGKSA-N 1 2 292.383 0.630 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)n1 ZINC000160605602 389394386 /nfs/dbraw/zinc/39/43/86/389394386.db2.gz PTRHJHYZEBQRTJ-LLVKDONJSA-N 1 2 278.356 0.797 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@H+]2CCC[C@@H]2C(=O)N(C)C)n1 ZINC000160605602 389394389 /nfs/dbraw/zinc/39/43/89/389394389.db2.gz PTRHJHYZEBQRTJ-LLVKDONJSA-N 1 2 278.356 0.797 10 70 CCIELO O=C1NCCCC[C@@H]1SCC[NH+]1CCOCC1 ZINC000159960653 350693108 /nfs/dbraw/zinc/69/31/08/350693108.db2.gz MWZZUKXQYQZVGT-NSHDSACASA-N 1 2 258.387 0.721 10 70 CCIELO C[C@@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159658877 296037500 /nfs/dbraw/zinc/03/75/00/296037500.db2.gz SZRQASFQTDJVML-GRYCIOLGSA-N 1 2 297.399 0.079 10 70 CCIELO C[C@@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159658877 296037503 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C[N@H+]1CCO[C@H]2CN(C(=O)CNC(=O)CC(C)(C)C)C[C@H]21 ZINC000159700384 389371884 /nfs/dbraw/zinc/37/18/84/389371884.db2.gz RKZXOCWYDPZFKP-NEPJUHHUSA-N 1 2 297.399 0.080 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@@H+]2CCC[C@@H](NC(C)=O)C2)n1 ZINC000160887526 350708006 /nfs/dbraw/zinc/70/80/06/350708006.db2.gz ZQNWSLLCPDICDQ-GFCCVEGCSA-N 1 2 278.356 0.845 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@H+]2CCC[C@@H](NC(C)=O)C2)n1 ZINC000160887526 350708010 /nfs/dbraw/zinc/70/80/10/350708010.db2.gz ZQNWSLLCPDICDQ-GFCCVEGCSA-N 1 2 278.356 0.845 10 70 CCIELO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)OC)C1 ZINC000161423480 523604392 /nfs/dbraw/zinc/60/43/92/523604392.db2.gz YYFFUMHJHXJMNF-JTQLQIEISA-N 1 2 252.318 0.650 10 70 CCIELO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)OC)C1 ZINC000161423480 523604401 /nfs/dbraw/zinc/60/44/01/523604401.db2.gz YYFFUMHJHXJMNF-JTQLQIEISA-N 1 2 252.318 0.650 10 70 CCIELO CC(C)CC(=O)NCCC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000160211172 350697174 /nfs/dbraw/zinc/69/71/74/350697174.db2.gz 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ZINC000159684000 350685322 /nfs/dbraw/zinc/68/53/22/350685322.db2.gz OVLBUNHRGMSXRM-AWEZNQCLSA-N 1 2 293.415 0.903 10 70 CCIELO CCCn1c(C)nnc1C[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000159684000 350685326 /nfs/dbraw/zinc/68/53/26/350685326.db2.gz OVLBUNHRGMSXRM-AWEZNQCLSA-N 1 2 293.415 0.903 10 70 CCIELO C[N@@H+]1CCC[C@@H]1C(=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000159982506 350693342 /nfs/dbraw/zinc/69/33/42/350693342.db2.gz ULZLMHXCLBGRSF-SNVBAGLBSA-N 1 2 274.386 0.116 10 70 CCIELO C[N@H+]1CCC[C@@H]1C(=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000159982506 350693346 /nfs/dbraw/zinc/69/33/46/350693346.db2.gz ULZLMHXCLBGRSF-SNVBAGLBSA-N 1 2 274.386 0.116 10 70 CCIELO COCCC1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000161118440 523011893 /nfs/dbraw/zinc/01/18/93/523011893.db2.gz DLVMJKHZNSSDIP-NSHDSACASA-N 1 2 256.346 0.250 10 70 CCIELO COCCC1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000161118440 523011901 /nfs/dbraw/zinc/01/19/01/523011901.db2.gz DLVMJKHZNSSDIP-NSHDSACASA-N 1 2 256.346 0.250 10 70 CCIELO COc1ccc(NC(=O)[C@@H]2COCC[NH2+]2)cc1N ZINC000161024510 350709828 /nfs/dbraw/zinc/70/98/28/350709828.db2.gz YFJBVKAOZPWACD-JTQLQIEISA-N 1 2 251.286 0.204 10 70 CCIELO CCc1ncnc(NC[C@H]2C[N@H+](C)CCO2)c1F ZINC000159864515 389374939 /nfs/dbraw/zinc/37/49/39/389374939.db2.gz PBHLTTFPAPADHL-VIFPVBQESA-N 1 2 254.309 0.921 10 70 CCIELO CCc1ncnc(NC[C@H]2C[N@@H+](C)CCO2)c1F ZINC000159864515 389374943 /nfs/dbraw/zinc/37/49/43/389374943.db2.gz PBHLTTFPAPADHL-VIFPVBQESA-N 1 2 254.309 0.921 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@@H+]2CCC[C@H](NC(C)=O)C2)n1 ZINC000160887385 350708266 /nfs/dbraw/zinc/70/82/66/350708266.db2.gz ZQNWSLLCPDICDQ-LBPRGKRZSA-N 1 2 278.356 0.845 10 70 CCIELO CCc1cc(=O)[nH]c(C[N@H+]2CCC[C@H](NC(C)=O)C2)n1 ZINC000160887385 350708269 /nfs/dbraw/zinc/70/82/69/350708269.db2.gz ZQNWSLLCPDICDQ-LBPRGKRZSA-N 1 2 278.356 0.845 10 70 CCIELO C[C@@H](CNC(=O)N1CCC[C@@](C)(O)C1)[NH+]1CCOCC1 ZINC000160285253 389385421 /nfs/dbraw/zinc/38/54/21/389385421.db2.gz SDMOKUGDMVIDJB-GXTWGEPZSA-N 1 2 285.388 0.264 10 70 CCIELO C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000159658738 299024444 /nfs/dbraw/zinc/02/44/44/299024444.db2.gz SZRQASFQTDJVML-SDDRHHMPSA-N 1 2 297.399 0.079 10 70 CCIELO C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000159658738 299024447 /nfs/dbraw/zinc/02/44/47/299024447.db2.gz SZRQASFQTDJVML-SDDRHHMPSA-N 1 2 297.399 0.079 10 70 CCIELO O=C(COC[C@@H]1CCOC1)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000160371930 350699421 /nfs/dbraw/zinc/69/94/21/350699421.db2.gz CUYORJPWMSMBED-TZMCWYRMSA-N 1 2 298.383 0.019 10 70 CCIELO O=C(COC[C@@H]1CCOC1)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000160371930 350699425 /nfs/dbraw/zinc/69/94/25/350699425.db2.gz CUYORJPWMSMBED-TZMCWYRMSA-N 1 2 298.383 0.019 10 70 CCIELO COC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCn3cc[nH+]c3C2)C1 ZINC000161193862 523686056 /nfs/dbraw/zinc/68/60/56/523686056.db2.gz DLHYKNJWSGZSPE-NWDGAFQWSA-N 1 2 291.351 0.857 10 70 CCIELO C[C@@H](CNC(=O)c1cccc(F)n1)[NH+]1CCOCC1 ZINC000161482777 350722270 /nfs/dbraw/zinc/72/22/70/350722270.db2.gz RQWIUAFQCHLIHK-JTQLQIEISA-N 1 2 267.304 0.671 10 70 CCIELO O=C(COC[C@@H]1CCOC1)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000160372064 526934129 /nfs/dbraw/zinc/93/41/29/526934129.db2.gz CUYORJPWMSMBED-OCCSQVGLSA-N 1 2 298.383 0.019 10 70 CCIELO O=C(COC[C@@H]1CCOC1)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000160372064 526934135 /nfs/dbraw/zinc/93/41/35/526934135.db2.gz CUYORJPWMSMBED-OCCSQVGLSA-N 1 2 298.383 0.019 10 70 CCIELO Cc1c(C(=O)NC[C@H]2C[N@H+](C)CCO2)cnn1CC(C)C ZINC000161170795 350714868 /nfs/dbraw/zinc/71/48/68/350714868.db2.gz BZIBTUCQABGWRD-ZDUSSCGKSA-N 1 2 294.399 0.908 10 70 CCIELO Cc1c(C(=O)NC[C@H]2C[N@@H+](C)CCO2)cnn1CC(C)C ZINC000161170795 350714871 /nfs/dbraw/zinc/71/48/71/350714871.db2.gz BZIBTUCQABGWRD-ZDUSSCGKSA-N 1 2 294.399 0.908 10 70 CCIELO CCc1ncnc(NC[C@@H]2C[N@H+](C)CCO2)c1F ZINC000159864382 389375201 /nfs/dbraw/zinc/37/52/01/389375201.db2.gz PBHLTTFPAPADHL-SECBINFHSA-N 1 2 254.309 0.921 10 70 CCIELO CCc1ncnc(NC[C@@H]2C[N@@H+](C)CCO2)c1F ZINC000159864382 389375203 /nfs/dbraw/zinc/37/52/03/389375203.db2.gz PBHLTTFPAPADHL-SECBINFHSA-N 1 2 254.309 0.921 10 70 CCIELO