6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione

C266H367BBr4N28O38Si4 — CID 165071053

IUPAC6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
SMILESC=CCOCCn1ccc2cc(Br)ccc2c1=O.CC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1n2COCC[Si](C)(C)C)CC3.CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCO)ccc3c2)n1COCC[Si](C)(C)C.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCCCC5)n3COCC[Si](C)(C)C)ccc2c1=O.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCNCC5)n3COCC[Si](C)(C)C)ccc2c1=O.O=c1[nH]ccc2cc(Br)ccc12.O=c1c2ccc(Br)cc2ccn1CCO.O=c1c2ccc(Br)cc2ccn1CCOCCCO
InChIInChI=1S/C42H64N4O5Si.C41H63N5O5Si.C41H62N4O6Si.C40H59N5O5Si.C34H45N5O4.C20H28BNO5.C14H16BrNO3.C14H14BrNO2.C11H10BrNO2.C9H6BrNO/c1-6-8-24-50-25-23-45-22-19-32-28-33(17-18-35(32)41(45)49)38-30-43-39(46(38)31-51-26-27-52(3,4)5)37(16-12-9-11-15-34(47)7-2)44-40(48)36-29-42(36)20-13-10-14-21-42;1-6-8-23-50-24-22-45-21-16-31-27-32(14-15-34(31)40(45)49)37-29-43-38(46(37)30-51-25-26-52(3,4)5)36(13-11-9-10-12-33(47)7-2)44-39(48)35-28-41(35)17-19-42-20-18-41;1-5-33(47)13-8-6-9-14-36(43-39(48)35-28-41(35)18-10-7-11-19-41)38-42-29-37(45(38)30-51-25-26-52(2,3)4)32-15-16-34-31(27-32)17-20-44(40(34)49)21-24-50-23-12-22-46;1-5-32(46)10-7-6-8-11-35-37-41-28-36(45(37)29-50-24-25-51(2,3)4)31-12-13-33-30(26-31)14-18-44(39(33)48)21-23-49-22-9-17-43-19-15-40(16-20-43)27-34(40)38(47)42-35;1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29;1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23;15-12-2-3-13-11(10-12)4-5-16(14(13)18)6-9-19-8-1-7-17;1-2-8-18-9-7-16-6-5-11-10-12(15)3-4-13(11)14(16)17;12-9-1-2-10-8(7-9)3-4-13(5-6-14)11(10)15;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h17-19,22,28,30,36-37H,6-16,20-21,23-27,29,31H2,1-5H3,(H,44,48);14-16,21,27,29,35-36,42H,6-13,17-20,22-26,28,30H2,1-5H3,(H,44,48);15-17,20,27,29,35-36,46H,5-14,18-19,21-26,28,30H2,1-4H3,(H,43,48);12-14,18,26,28,34-35H,5-11,15-17,19-25,27,29H2,1-4H3,(H,42,47);9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41);6-9,14,23H,5,10-13H2,1-4H3;2-5,10,17H,1,6-9H2;2-6,10H,1,7-9H2;1-4,7,14H,5-6H2;1-5H,(H,11,12)/t36-,37+;2*35-,36+;34-,35+;28-,29+;;;;;/m11111...../s1
InChIKeySTNBHVPNNHHRTJ-PYQJZZQOSA-N
MW5007.79 g/mol
LogP46.82
Rot. Bonds105

About 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione

6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione (PubChem CID 165071053) has the molecular formula C266H367BBr4N28O38Si4 and a molecular weight of 5007.79 g/mol. Its IUPAC name is 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione.

Molecular Properties

Compound Name6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
PubChem CID165071053
Molecular FormulaC266H367BBr4N28O38Si4
Molecular Weight5007.79 g/mol
Exact Mass5000.35
IUPAC Name6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
SMILESC=CCOCCn1ccc2cc(Br)ccc2c1=O.CC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1n2COCC[Si](C)(C)C)CC3.CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCO)ccc3c2)n1COCC[Si](C)(C)C.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCCCC5)n3COCC[Si](C)(C)C)ccc2c1=O.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCNCC5)n3COCC[Si](C)(C)C)ccc2c1=O.O=c1[nH]ccc2cc(Br)ccc12.O=c1c2ccc(Br)cc2ccn1CCO.O=c1c2ccc(Br)cc2ccn1CCOCCCO
InChIInChI=1S/C42H64N4O5Si.C41H63N5O5Si.C41H62N4O6Si.C40H59N5O5Si.C34H45N5O4.C20H28BNO5.C14H16BrNO3.C14H14BrNO2.C11H10BrNO2.C9H6BrNO/c1-6-8-24-50-25-23-45-22-19-32-28-33(17-18-35(32)41(45)49)38-30-43-39(46(38)31-51-26-27-52(3,4)5)37(16-12-9-11-15-34(47)7-2)44-40(48)36-29-42(36)20-13-10-14-21-42;1-6-8-23-50-24-22-45-21-16-31-27-32(14-15-34(31)40(45)49)37-29-43-38(46(37)30-51-25-26-52(3,4)5)36(13-11-9-10-12-33(47)7-2)44-39(48)35-28-41(35)17-19-42-20-18-41;1-5-33(47)13-8-6-9-14-36(43-39(48)35-28-41(35)18-10-7-11-19-41)38-42-29-37(45(38)30-51-25-26-52(2,3)4)32-15-16-34-31(27-32)17-20-44(40(34)49)21-24-50-23-12-22-46;1-5-32(46)10-7-6-8-11-35-37-41-28-36(45(37)29-50-24-25-51(2,3)4)31-12-13-33-30(26-31)14-18-44(39(33)48)21-23-49-22-9-17-43-19-15-40(16-20-43)27-34(40)38(47)42-35;1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29;1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23;15-12-2-3-13-11(10-12)4-5-16(14(13)18)6-9-19-8-1-7-17;1-2-8-18-9-7-16-6-5-11-10-12(15)3-4-13(11)14(16)17;12-9-1-2-10-8(7-9)3-4-13(5-6-14)11(10)15;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h17-19,22,28,30,36-37H,6-16,20-21,23-27,29,31H2,1-5H3,(H,44,48);14-16,21,27,29,35-36,42H,6-13,17-20,22-26,28,30H2,1-5H3,(H,44,48);15-17,20,27,29,35-36,46H,5-14,18-19,21-26,28,30H2,1-4H3,(H,43,48);12-14,18,26,28,34-35H,5-11,15-17,19-25,27,29H2,1-4H3,(H,42,47);9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41);6-9,14,23H,5,10-13H2,1-4H3;2-5,10,17H,1,6-9H2;2-6,10H,1,7-9H2;1-4,7,14H,5-6H2;1-5H,(H,11,12)/t36-,37+;2*35-,36+;34-,35+;28-,29+;;;;;/m11111...../s1
InChIKeySTNBHVPNNHHRTJ-PYQJZZQOSA-N
XLogP46.82
TPSA790.32 Ų
H-Bond Donors12
H-Bond Acceptors59
Rotatable Bonds105
Heavy Atoms341
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005007.79
LogP ≤ 546.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1059

Analyze 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione with MolForge

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Related Compounds

3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
CID 164764227
(2S)-N-[(1S)-1-[5-(2-methoxy-7-pyrazol-1-ylquinolin-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506758
tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164764197
(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione
CID 155937508
(2S)-N-[(1S)-7-oxo-1-[5-(11-prop-2-enyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonyl]-6-prop-2-enyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506685
(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 172548633
(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]spiro[2.5]octane-2-carboxamide
CID 165057202
N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506708
tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 164764241
(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369
CID 163752877
CID 163752877
(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 163547359

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The IUPAC name of 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione (CID 165071053) is 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione.
What is the SMILES notation for 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The canonical SMILES for 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione is C=CCOCCn1ccc2cc(Br)ccc2c1=O.CC1(C)OB(c2ccc3c(=O)n(CCOCCCO)ccc3c2)OC1(C)C.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1n2COCC[Si](C)(C)C)CC3.CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCCCC2)c1ncc(-c2ccc3c(=O)n(CCOCCCO)ccc3c2)n1COCC[Si](C)(C)C.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCCCC5)n3COCC[Si](C)(C)C)ccc2c1=O.CCCCOCCn1ccc2cc(-c3cnc([C@H](CCCCCC(=O)CC)NC(=O)[C@H]4CC45CCNCC5)n3COCC[Si](C)(C)C)ccc2c1=O.O=c1[nH]ccc2cc(Br)ccc12.O=c1c2ccc(Br)cc2ccn1CCO.O=c1c2ccc(Br)cc2ccn1CCOCCCO.
What is the InChIKey of 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
The InChIKey is STNBHVPNNHHRTJ-PYQJZZQOSA-N. The full InChI is InChI=1S/C42H64N4O5Si.C41H63N5O5Si.C41H62N4O6Si.C40H59N5O5Si.C34H45N5O4.C20H28BNO5.C14H16BrNO3.C14H14BrNO2.C11H10BrNO2.C9H6BrNO/c1-6-8-24-50-25-23-45-22-19-32-28-33(17-18-35(32)41(45)49)38-30-43-39(46(38)31-51-26-27-52(3,4)5)37(16-12-9-11-15-34(47)7-2)44-40(48)36-29-42(36)20-13-10-14-21-42;1-6-8-23-50-24-22-45-21-16-31-27-32(14-15-34(31)40(45)49)37-29-43-38(46(37)30-51-25-26-52(3,4)5)36(13-11-9-10-12-33(47)7-2)44-39(48)35-28-41(35)17-19-42-20-18-41;1-5-33(47)13-8-6-9-14-36(43-39(48)35-28-41(35)18-10-7-11-19-41)38-42-29-37(45(38)30-51-25-26-52(2,3)4)32-15-16-34-31(27-32)17-20-44(40(34)49)21-24-50-23-12-22-46;1-5-32(46)10-7-6-8-11-35-37-41-28-36(45(37)29-50-24-25-51(2,3)4)31-12-13-33-30(26-31)14-18-44(39(33)48)21-23-49-22-9-17-43-19-15-40(16-20-43)27-34(40)38(47)42-35;1-2-26(40)7-4-3-5-8-29-31-35-23-30(36-31)25-9-10-27-24(21-25)11-15-39(33(27)42)18-20-43-19-6-14-38-16-12-34(13-17-38)22-28(34)32(41)37-29;1-19(2)20(3,4)27-21(26-19)16-6-7-17-15(14-16)8-9-22(18(17)24)10-13-25-12-5-11-23;15-12-2-3-13-11(10-12)4-5-16(14(13)18)6-9-19-8-1-7-17;1-2-8-18-9-7-16-6-5-11-10-12(15)3-4-13(11)14(16)17;12-9-1-2-10-8(7-9)3-4-13(5-6-14)11(10)15;10-7-1-2-8-6(5-7)3-4-11-9(8)12/h17-19,22,28,30,36-37H,6-16,20-21,23-27,29,31H2,1-5H3,(H,44,48);14-16,21,27,29,35-36,42H,6-13,17-20,22-26,28,30H2,1-5H3,(H,44,48);15-17,20,27,29,35-36,46H,5-14,18-19,21-26,28,30H2,1-4H3,(H,43,48);12-14,18,26,28,34-35H,5-11,15-17,19-25,27,29H2,1-4H3,(H,42,47);9-11,15,21,23,28-29H,2-8,12-14,16-20,22H2,1H3,(H,35,36)(H,37,41);6-9,14,23H,5,10-13H2,1-4H3;2-5,10,17H,1,6-9H2;2-6,10H,1,7-9H2;1-4,7,14H,5-6H2;1-5H,(H,11,12)/t36-,37+;2*35-,36+;34-,35+;28-,29+;;;;;/m11111...../s1.
What are the key properties of 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione?
6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione has a molecular weight of 5007.79 g/mol, XLogP of 46.82, 105 rotatable bonds, 12 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione is sourced from PubChem (CID 165071053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).