jonathan   goodman

contact us

data

people

programs

publications

highlights:

#sketchBINOL

c2k

CP3: NMR data

DP4: NMR data

force field     evaluation

InChIKey collision

RInChI project

solubility challenge

	index of InChI
	InChI=1/C10H14N5O6P.C10H15N2O8P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-4/t5-,6+,7+;6-,7+,8+/m00/s1 InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10- InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+ InChI=1/C11H12N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-5,9,13H,6,12H2,(H,14,15)/t9-/m0/s1 InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H InChI=1/C12H18O2/c1-11(2)7-5-8-12(11,3)9-6-10(13)14-4/h5-7,9H,8H2,1-4H3/b9-6+/t12-/m1/s1 InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1 InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m1/s1 InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 InChI=1/C16H34/c1-12(2)16(13(3,4)5,14(6,7)8)15(9,10)11/h12H,1-11H3 InChI=1/C17H36/c1-13(2,3)17(14(4,5)6,15(7,8)9)16(10,11)12/h1-12H3 InChI=1/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 InChI=1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- InChI=1/C20H36O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18H,8-12H2,1-7H3/b17-13+/t14-,15-,16-,18+/m0/s1 InChI=1/C21H38O6/c1-9-16(22)12(5)17(23)13(6)20(24)26-19-14(7)18(11(3)4)27-21(25,10-2)15(19)8/h11-15,17-19,23,25H,9-10H2,1-8H3/t12-,13-,14+,15+,17-,18+,19+,21-/m0/s1 InChI=1/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)/t14-,15?,16?,17?,18?,21+,22- InChI=1/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 InChI=1/C24H38O4/c1-7-8-9-10-18(4)14-23(27)20(6)16-24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,13,18-20H,1,8-12,14-16H2,2-6H3/t18-,19+,20+/m0/s1 InChI=1/C27H20O4/c28-19-6-9-21-18(12-19)11-15-1-7-20(8-2-15)31-27-24(29)10-5-16-3-4-17-13-25(30)23(21)14-22(17)26(16)27/h1-2,5-10,12-14,28-30H,3-4,11H2 InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) InChI=1/C2H6/c1-2/h1-2H3 InChI=1/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27+,28-,30-/m0/s1 InChI=1/C30H52O7/c1-25(2,31)19-11-15-29(7,34-19)23-13-17-27(5,36-23)21-9-10-22(33-21)28(6)18-14-24(37-28)30(8)16-12-20(35-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 InChI=1/C32H22O2/c1-33-31-25-17-15-21-13-11-19-7-3-5-9-23(19)27(21)29(25)30-26(32(31)34-2)18-16-22-14-12-20-8-4-6-10-24(20)28(22)30/h3-18H,1-2H3 InChI=1/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1 InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-/m1/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 InChI=1/C3H8/c1-3-2/h3H2,1-2H3 InChI=1/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33-,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 InChI=1/C56H114O21/c1-41(25-61-22-21-59-19-17-57)63-27-43(3)65-29-45(5)67-31-47(7)69-33-49(9)71-35-51(11)73-37-53(13)75-39-55(15)77-40-56(16)76-38-54(14)74-36-52(12)72-34-50(10)70-32-48(8)68-30-46(6)66-28-44(4)64-26-42(2)62-24-23-60-20-18-58/h41-58H,17-40H2,1-16H3 InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m1/s1 InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1 InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1 InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1 InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 InChI=1/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59 InChI=1/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39+,42+,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,55+,56-,57-,58-,59+,60+,61?,62?,63-/m1/s1 InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2 InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2 InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2 InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 InChI=1/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64 InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7- InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 InChI=1/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 InChI=1/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1+ InChI=1/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- InChI=1/C98H125N37O62P10.C97H124N38O60P10/c1-38-18-128(96(145)123-85(38)137)63-8-41(136)51(179-63)21-170-199(151,152)189-42-9-64(126-6-4-61(99)115-94(126)143)180-53(42)23-171-201(155,156)191-44-11-66(129-19-39(2)86(138)124-97(129)146)182-55(44)25-173-202(157,158)192-45-12-67(130-20-40(3)87(139)125-98(130)147)183-56(45)26-174-204(161,162)195-48-15-70(133-35-112-75-82(133)117-91(103)120-88(75)140)187-59(48)29-177-206(165,166)197-50-17-72(135-37-114-77-84(135)119-93(105)122-90(77)142)188-60(50)30-178-207(167,168)196-49-16-71(134-36-113-76-83(134)118-92(104)121-89(76)141)186-58(49)28-176-205(163,164)194-47-14-69(132-34-111-74-79(102)107-32-109-81(74)132)185-57(47)27-175-200(153,154)190-43-10-65(127-7-5-62(100)116-95(127)144)181-54(43)24-172-203(159,160)193-46-13-68(184-52(46)22-169-198(148,149)150)131-33-110-73-78(101)106-31-108-80(73)131;1-39-19-129(96(144)124-87(39)137)64-9-41(136)51(177-64)21-168-197(149,150)192-49-17-72(134-37-115-77-85(134)120-91(104)122-89(77)139)185-59(49)29-175-201(157,158)190-45-13-68(130-20-40(2)88(138)125-97(130)145)181-56(45)26-172-200(155,156)189-44-12-67(128-8-5-63(100)119-95(128)143)179-54(44)24-170-198(151,152)187-42-10-65(126-6-3-61(98)117-93(126)141)178-53(42)23-169-199(153,154)188-43-11-66(127-7-4-62(99)118-94(127)142)180-55(43)25-171-203(161,162)193-47-15-70(132-35-113-75-80(102)107-32-110-83(75)132)183-57(47)27-173-204(163,164)194-48-16-71(133-36-114-76-81(103)108-33-111-84(76)133)184-58(48)28-174-205(165,166)195-50-18-73(135-38-116-78-86(135)121-92(105)123-90(78)140)186-60(50)30-176-202(159,160)191-46-14-69(182-52(46)22-167-196(146,147)148)131-34-112-74-79(101)106-31-109-82(74)131/h4-7,18-20,31-37,41-60,63-72,136H,8-17,21-30H2,1-3H3,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H2,99,115,143)(H2,100,116,144)(H2,101,106,108)(H2,102,107,109)(H,123,137,145)(H,124,138,146)(H,125,139,147)(H2,148,149,150)(H3,103,117,120,140)(H3,104,118,121,141)(H3,105,119,122,142);3-8,19-20,31-38,41-60,64-73,136H,9-18,21-30H2,1-2H3,(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H2,98,117,141)(H2,99,118,142)(H2,100,119,143)(H2,101,106,109)(H2,102,107,110)(H2,103,108,111)(H,124,137,144)(H,125,138,145)(H2,146,147,148)(H3,104,120,122,139)(H3,105,121,123,140)/p-22/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+;41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+/m00/s1 InChI=1/C98H149N27O29/c1-7-52(6)80(121-89(145)64(39-53-25-27-55(129)28-26-53)115-87(143)62(37-50(2)3)113-81(137)57(100)41-75(102)131)93(149)112-60(29-30-74(101)130)85(141)116-65(40-54-43-106-58-18-9-8-17-56(54)58)88(144)114-63(38-51(4)5)86(142)111-59(19-10-11-31-99)84(140)117-66(42-79(135)136)82(138)108-44-76(132)107-46-78(134)122-33-13-21-70(122)91(147)119-68(48-127)90(146)118-67(47-126)83(139)109-45-77(133)110-61(20-12-32-105-98(103)104)94(150)124-35-15-23-72(124)96(152)125-36-16-24-73(125)95(151)123-34-14-22-71(123)92(148)120-69(49-128)97(153)154/h8-9,17-18,25-28,43,50-52,57,59-73,80,106,126-129H,7,10-16,19-24,29-42,44-49,99-100H2,1-6H3,(H2,101,130)(H2,102,131)(H,107,132)(H,108,138)(H,109,139)(H,110,133)(H,111,142)(H,112,149)(H,113,137)(H,114,144)(H,115,143)(H,116,141)(H,117,140)(H,118,146)(H,119,147)(H,120,148)(H,121,145)(H,135,136)(H,153,154)(H4,103,104,105)/p+1/t52-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,80-/m0/s1 InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 InChI=1/Ca.2H2O/h;2*1H2/q+2;;/p-2 InChI=1/CH4/h1H4