EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C(C=C(C5=C4C(=O)C6=C(O5)C(=CC(=C6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O
InChI: InChI=1S/C34H26O14/c1-10-3-12-21(14(35)5-10)30(44)23-16(37)7-15(36)22(25(23)27(12)41)24-20(47-34-31(45)29(43)19(40)9-46-34)8-18(39)33-26(24)28(42)13-4-11(2)6-17(38)32(13)48-33/h3-8,19,29,31,34-40,43,45H,9H2,1-2H3/t19-,29+,31-,34+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)O)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C31H24ClFN2O6/c1-31-20(28(38)34(30(31)40)15-7-10-22(33)21(32)12-15)13-19-17(8-9-18-24(19)29(39)35(41)27(18)37)26(31)25-16-5-3-2-4-14(16)6-11-23(25)36/h2-8,10-12,18-20,24,26,36,41H,9,13H2,1H3/t18-,19+,20-,24-,26+,31+/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)SC)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C57H66N2O9S/c1-4-32-65-57-53(59(38-43-21-15-20-41-18-9-10-22-47(41)43)56(62)64-34-33-63-39-40-16-7-6-8-17-40)37-51(58-66-5-2)49-35-42(19-11-13-30-60)48(23-12-14-31-61)54(55(49)57)50-36-45(26-29-52(50)68-57)67-44-24-27-46(69-3)28-25-44/h4,6-10,15-18,20-22,24-29,35-36,42,48,53-55,60-61H,1,5,11-14,19,23,30-34,37-39H2,2-3H3/t42-,48+,53-,54+,55+,57+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C24H42N5O14P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)41-45(35,36)43-46(37,38)42-44(33,34)39-14-17-20(31)21(32)24(40-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,25,26,27)/t17-,20-,21-,24-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI: InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15?,16?,21-,22-,23+,24-,25?,26?,29+/m1/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)Cl)O)C6=CC=C(C=C6)OC)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C32H26Cl3N5O6/c1-37-30(44)38-12-11-20-25(40(38)31(37)45)15-22-28(42)39(36-24-9-5-18(34)14-23(24)35)29(43)32(22,16-3-7-19(46-2)8-4-16)27(20)21-13-17(33)6-10-26(21)41/h3-11,13-14,22,25,27,36,41H,12,15H2,1-2H3/t22-,25+,27+,32+/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI: InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC=C4[C@@]3(CCC(=C4)Br)C
InChI: InChI=1S/C20H27BrO2/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h3,11,14-17H,4-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1
SMILES: C1CCN(CC1)C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C14H19NO3/c16-13(15-6-2-1-3-7-15)11-9-4-5-10(8-9)12(11)14(17)18/h4-5,9-12H,1-3,6-8H2,(H,17,18)/p-1/t9-,10+,11-,12+/m1/s1
SMILES: C1[C@H]([C@H](OC2C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI: InChI=1S/C30H28O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,14,22,26-40H,9H2/t14?,22-,26+,27+,28-,29-,30?/m1/s1
SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI: InChI=1S/C23H25F17O12/c24-16(25,17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40)2-1-7(42)49-4-6-9(44)11(46)13(48)15(51-6)52-14-12(47)10(45)8(43)5(3-41)50-14/h5-6,8-15,41,43-48H,1-4H2/t5-,6-,8-,9-,10+,11+,12-,13-,14-,15-/m1/s1
SMILES: COCCNC1=NC2=C(N=CN=C2N1[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O)N
InChI: InChI=1S/C13H20N6O5/c1-23-3-2-15-13-18-7-10(14)16-5-17-11(7)19(13)12-9(22)8(21)6(4-20)24-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H,15,18)(H2,14,16,17)/t6-,8+,9-,12-/m0/s1
SMILES: C[C@@]1([C@@H](C(=O)N([C@H]1N=[N+]=[N-])CC2=CC=CC=C2)OCC3=CC=CC=C3)CBr
InChI: InChI=1S/C20H21BrN4O2/c1-20(14-21)17(27-13-16-10-6-3-7-11-16)18(26)25(19(20)23-24-22)12-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3/t17-,19-,20+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OCC(=O)C1=CC=C(C=C1)[N+](=O)[O-])N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C31H26N2O7/c1-16(2)28(31(37)40-15-23(34)17-11-13-18(14-12-17)33(38)39)32-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(32)36)22-10-6-5-9-21(22)24/h3-14,16,24-28H,15H2,1-2H3/t24?,25?,26-,27-,28-/m0/s1
SMILES: CCCCN1C(=C(C(=O)NC1=O)N(CCCC)C(=S)N[C@@H]2CCCC[C@@H]2C)N
InChI: InChI=1S/C20H35N5O2S/c1-4-6-12-24(20(28)22-15-11-9-8-10-14(15)3)16-17(21)25(13-7-5-2)19(27)23-18(16)26/h14-15H,4-13,21H2,1-3H3,(H,22,28)(H,23,26,27)/t14-,15+/m0/s1
SMILES: CC[C@@H](CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)[C@@H]3[C@H](C[C@H](C(O3)(C#CC[C@H](CC[C@@](C)(COS(=O)(=O)C4=CC=C(C=C4)C)O[Si](C)(C)C)O[Si](C)(C)C)OC)C)C
InChI: InChI=1S/C50H78O8SSi3/c1-16-42(37-55-62(48(5,6)7,45-25-19-17-20-26-45)46-27-21-18-22-28-46)47-40(3)36-41(4)50(53-9,56-47)34-23-24-43(57-60(10,11)12)33-35-49(8,58-61(13,14)15)38-54-59(51,52)44-31-29-39(2)30-32-44/h17-22,25-32,40-43,47H,16,24,33,35-38H2,1-15H3/t40-,41+,42-,43+,47-,49-,50?/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C19H21NO5S/c1-2-25-19(24)15-11-4-3-5-12(11)26-17(15)20-16(21)13-9-6-7-10(8-9)14(13)18(22)23/h6-7,9-10,13-14H,2-5,8H2,1H3,(H,20,21)(H,22,23)/p-1/t9-,10+,13+,14+/m1/s1
SMILES: CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27+,28-/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)C(=O)N)O
InChI: InChI=1S/C36H32ClN5O6S/c1-15-6-5-7-20(29(15)43)28-18-9-10-19-27(33(46)42(31(19)44)35(38)48)22(18)13-23-32(45)41(34(47)36(23,28)3)26-14-24(39-40(26)4)30-16(2)21-12-17(37)8-11-25(21)49-30/h5-9,11-12,14,19,22-23,27-28,43H,10,13H2,1-4H3,(H2,38,48)/t19-,22+,23-,27-,28+,36+/m0/s1
SMILES: CCCN1C(=C(C(=N1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(C=C3)OC(C)C)C
InChI: InChI=1S/C23H34N2O7/c1-5-10-25-14(4)17(11-15-6-8-16(9-7-15)30-13(2)3)22(24-25)32-23-21(29)20(28)19(27)18(12-26)31-23/h6-9,13,18-21,23,26-29H,5,10-12H2,1-4H3/t18-,19-,20+,21-,23+/m1/s1
SMILES: CC1([C@H]([C@H]1C(=O)OC(C#N)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3)C=C(F)F)C
InChI: InChI=1S/C23H19F2NO3/c1-23(2)17(12-19(24)25)20(23)22(28)29-18(13-26)15-9-6-10-16(11-15)21(27)14-7-4-3-5-8-14/h3-12,17-18,20H,1-2H3/t17-,18?,20-/m0/s1
SMILES: CC(C)NC(=O)N(CCCOC)C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI: InChI=1S/C28H46N2O4/c1-19(2)29-25(32)30(15-6-16-34-5)18-28(33)14-11-24-22-8-7-20-17-21(31)9-12-26(20,3)23(22)10-13-27(24,28)4/h7-8,19,21,23-24,31,33H,6,9-18H2,1-5H3,(H,29,32)/t21-,23-,24-,26-,27-,28+/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@H]3C=CC[C@@H]3[C@@H](N2)C4=CC=C(C=C4)C(=O)[O-])C
InChI: InChI=1S/C21H21NO2/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(10-8-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/p-1/t16-,17-,20-/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H](CN(C[C@H](O5)C)CCC(F)(F)F)O
InChI: InChI=1S/C29H42F3NO6/c1-16(2)22-9-19-10-26(14-34)21-6-5-17(3)20(21)11-27(19,29(22,26)25(36)37)15-38-24-23(35)13-33(12-18(4)39-24)8-7-28(30,31)32/h9,14,16-21,23-24,35H,5-8,10-13,15H2,1-4H3,(H,36,37)/t17-,18-,19?,20-,21-,23+,24-,26?,27?,29+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)C(=O)N4CCOCC4.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=CN=N3)C(=O)N4CCOCC4
InChI: InChI=1S/2C17H22N6O6/c1-10-8-22(17(27)19-15(10)25)14-6-11(13(9-24)29-14)23-12(7-18-20-23)16(26)21-2-4-28-5-3-21;1-10-7-22(17(27)18-15(10)25)14-6-12(13(9-24)29-14)23-8-11(19-20-23)16(26)21-2-4-28-5-3-21/h7-8,11,13-14,24H,2-6,9H2,1H3,(H,19,25,27);7-8,12-14,24H,2-6,9H2,1H3,(H,18,25,27)/t11-,13+,14+;12-,13+,14+/m00/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)NC2=C(C=C(C(=C2)OC)NC(=O)C3=CC=CC=C3)OC
InChI: InChI=1S/C23H29N3O3S/c1-15-9-7-8-12-17(15)25-23(30)26-19-14-20(28-2)18(13-21(19)29-3)24-22(27)16-10-5-4-6-11-16/h4-6,10-11,13-15,17H,7-9,12H2,1-3H3,(H,24,27)(H2,25,26,30)/t15-,17-/m0/s1
SMILES: COC1=C(C=C(C=C1)C=NNC2=NC3=C(N=CN=C3N2[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)N)OC
InChI: InChI=1S/C19H23N7O6/c1-30-10-4-3-9(5-11(10)31-2)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(29)14(28)12(7-27)32-18/h3-6,8,12,14-15,18,27-29H,7H2,1-2H3,(H,24,25)(H2,20,21,22)/t12-,14-,15-,18-/m0/s1
SMILES: CC1=C([C@@H]([C@@H]2C(=N1)C[C@H](CC2=O)C3=CC=C(C=C3)OC)C4=CC(=C(C=C4)O)OC)C(=O)OCC(C)C
InChI: InChI=1S/C29H33NO6/c1-16(2)15-36-29(33)26-17(3)30-22-12-20(18-6-9-21(34-4)10-7-18)13-24(32)28(22)27(26)19-8-11-23(31)25(14-19)35-5/h6-11,14,16,20,27-28,31H,12-13,15H2,1-5H3/t20-,27+,28-/m1/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(C)C(=O)OCC)OCC=C
InChI: InChI=1S/C48H77N3O9/c1-8-11-12-13-14-15-16-17-18-21-28-49-45(54)58-36-26-27-41-39(33-36)43-37(25-20-23-30-53)35(24-19-22-29-52)32-38-40(50-60-47(4,5)6)34-42(51(7)46(55)56-10-3)48(59-41,44(38)43)57-31-9-2/h9,26-27,32-33,35,37,42-44,52-53H,2,8,10-25,28-31,34H2,1,3-7H3,(H,49,54)/t35-,37+,42-,43+,44+,48+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)OCC(=O)NC(=O)NCC3=CC=CO3
InChI: InChI=1S/C19H21N3O7/c23-15(21-19(27)20-10-12-4-3-9-28-12)11-29-16(24)7-8-22-17(25)13-5-1-2-6-14(13)18(22)26/h1-4,9,13-14H,5-8,10-11H2,(H2,20,21,23,27)/t13-,14-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CSC5=NC=NN5
InChI: InChI=1S/C33H37N5O6S/c1-21-28(19-45-33-35-20-36-38-33)43-31(44-29(21)25-12-10-24(18-39)11-13-25)26-14-8-23(9-15-26)17-34-32(41)37-27(30(40)42-2)16-22-6-4-3-5-7-22/h3-15,20-21,27-29,31,39H,16-19H2,1-2H3,(H2,34,37,41)(H,35,36,38)/t21-,27-,28+,29+,31+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O[Si](C)(C)C(C)(C)C)OC3SC4=CC=CC=C4S3
InChI: InChI=1S/C28H44N2O6S2Si2/c1-27(2,3)39(7,8)33-17-18-22(35-26-37-19-13-11-12-14-20(19)38-26)23(36-40(9,10)28(4,5)6)24(34-18)30-16-15-21(31)29-25(30)32/h11-16,18,22-24,26H,17H2,1-10H3,(H,29,31,32)/t18-,22-,23-,24-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CN([C@H]([C@H]1O[Si](C)(C)C(C)(C)C)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
InChI: InChI=1S/C51H63NO5Si2/c1-49(2,3)58(7,8)56-46-34-52(48(53)54-35-44-42-32-22-20-30-40(42)41-31-21-23-33-43(41)44)45(47(46)57-59(9,10)50(4,5)6)36-55-51(37-24-14-11-15-25-37,38-26-16-12-17-27-38)39-28-18-13-19-29-39/h11-33,44-47H,34-36H2,1-10H3/t45-,46-,47+/m0/s1
SMILES: CC1=C(C=C(C=C1)C(=O)N/N=C(/C)\[C@H]2C[C@H]3CC[C@@H]2C3)C
InChI: InChI=1S/C18H24N2O/c1-11-4-6-16(8-12(11)2)18(21)20-19-13(3)17-10-14-5-7-15(17)9-14/h4,6,8,14-15,17H,5,7,9-10H2,1-3H3,(H,20,21)/b19-13-/t14-,15+,17+/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CSC5=CC=CC=C5
InChI: InChI=1S/C37H40N2O6S/c1-25-33(24-46-31-11-7-4-8-12-31)44-36(45-34(25)29-17-15-28(23-40)16-18-29)30-19-13-27(14-20-30)22-38-37(42)39-32(35(41)43-2)21-26-9-5-3-6-10-26/h3-20,25,32-34,36,40H,21-24H2,1-2H3,(H2,38,39,42)/t25-,32+,33+,34+,36+/m1/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)CC(=O)O)O)O
InChI: InChI=1S/C50H94O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(29-27-25-23-21-19-17-15-13-11-9-7-5-2)33-61-48-45(60)47(66-49-42(57)36(30-39(53)54)41(56)37(31-51)63-49)46(38(32-52)64-48)65-50-44(59)43(58)40(55)34(3)62-50/h34-38,40-52,55-60H,4-33H2,1-3H3,(H,53,54)/t34-,36+,37-,38+,40+,41-,42-,43+,44-,45+,46-,47+,48+,49+,50-/m0/s1
SMILES: C1C=CC[C@@H]([C@H]1C(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3)C(=O)O
InChI: InChI=1S/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-6,9-11,14-15H,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)/t14-,15-/m0/s1
SMILES: C[C@@H]1C/C=C(\O[C@H]2C[C@@H]3[C@H](C[C@@H](C=C(O3)[Sn](C)(C)C)C)O[C@@]2(C1)C)/[Sn](C)(C)C
InChI: InChI=1S/C17H24O3.6CH3.2Sn/c1-12-6-8-18-14-10-16-17(3,20-15(14)9-12)11-13(2)5-4-7-19-16;;;;;;;;/h4,6,12-16H,5,9-11H2,1-3H3;6*1H3;;/t12-,13-,14-,15+,16+,17-;;;;;;;;/m1......../s1
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)OC[C@H]3[C@@H]([C@H]([C@H]([C@@H](O3)O)O)O)O)[NH3+]
InChI: InChI=1S/C17H22N2O7/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(23)25-7-12-13(20)14(21)15(22)17(24)26-12/h1-4,6,10,12-15,17,19-22,24H,5,7,18H2/p+1/t10-,12-,13-,14+,15+,17+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C3=C2N=CN=C3Cl)I)O)O
InChI: InChI=1S/C17H25ClIN3O4Si/c1-17(2,3)27(4,5)25-7-10-12(23)13(24)16(26-10)22-6-9(19)11-14(18)20-8-21-15(11)22/h6,8,10,12-13,16,23-24H,7H2,1-5H3/t10-,12+,13+,16+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)O
InChI: InChI=1S/C23H18O2/c24-23(25)22-19(14-8-2-1-3-9-14)20-15-10-4-6-12-17(15)21(22)18-13-7-5-11-16(18)20/h1-13,19-22H,(H,24,25)/t19-,20?,21?,22-/m0/s1
SMILES: CCCC[C@@H]([C@@H]1[C@H](OC(O1)(C)C)C=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H34O4Si/c1-9-10-11-13(21-22(7,8)16(2,3)4)15-14(12-18)19-17(5,6)20-15/h12-15H,9-11H2,1-8H3/t13-,14+,15+/m0/s1
SMILES: CC(C)[C@H]1CC[C@]([C@H]1CC(=O)OC)(C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H38O3Si/c1-14(2)15-10-11-19(6,16(15)12-17(20)21-7)13-22-23(8,9)18(3,4)5/h14-16H,10-13H2,1-9H3/t15-,16+,19-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@H](C#N)N(CC2=CC=CC=C2)O)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C21H34N2O4Si/c1-20(2,3)28(6,7)25-15-18-19(27-21(4,5)26-18)17(13-22)23(24)14-16-11-9-8-10-12-16/h8-12,17-19,24H,14-15H2,1-7H3/t17-,18-,19-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3C(=NC=N4)Cl)[Se]C5=CC=CC=C5)F
InChI: InChI=1S/C23H20ClFN4O2Se/c24-21-19-22(27-13-26-21)28-14-29(19)23-20(32-16-9-5-2-6-10-16)18(25)17(31-23)12-30-11-15-7-3-1-4-8-15/h1-10,13-14,17-18,20,23H,11-12H2/t17-,18-,20-,23-/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C(C)C)CCOCCOCCO
InChI: InChI=1S/C31H40N2O6S/c1-5-38-31-24(12-14-36-16-17-37-15-13-34)25(20(2)3)19-27(39-31)29(35)32-23-9-7-22(8-10-23)30-33-26-11-6-21(4)18-28(26)40-30/h6-11,18-20,24-25,31,34H,5,12-17H2,1-4H3,(H,32,35)/t24-,25+,31+/m0/s1
SMILES: CCCCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C(=O)CC
InChI: InChI=1S/C26H39IN2O7/c1-4-6-7-8-10-29(23(32)5-2)20-14-18(26(34)28-9-11-30)15-21(24(20)33)36-25-19(27)12-17(16-31)13-22(25)35-3/h12-13,15,20-21,24,30-31,33H,4-11,14,16H2,1-3H3,(H,28,34)/t20-,21+,24+/m1/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2C[NH+](CC3)C)C(=O)CC4=CC=CS4
InChI: InChI=1S/C19H22N2OS/c1-13-5-6-17-15(10-13)16-12-20(2)8-7-18(16)21(17)19(22)11-14-4-3-9-23-14/h3-6,9-10,16,18H,7-8,11-12H2,1-2H3/p+1/t16-,18+/m1/s1
SMILES: CC1=CC(=O)C[C@]2([C@H]1C[C@H]([C@@]3([C@@H]2C[C@H]4[C@@](C3=O)(O4)C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C24H38O4Si/c1-14-10-15(25)13-22(5)16(14)11-18(28-29(8,9)21(2,3)4)23(6)17(22)12-19-24(7,27-19)20(23)26/h10,16-19H,11-13H2,1-9H3/t16-,17+,18+,19-,22-,23-,24-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H21FN2O11/c1-7(22)28-6-12-13(29-8(2)23)14(30-9(3)24)15(31-10(4)25)17(32-12)21-5-11(19)16(26)20-18(21)27/h5,12-15,17H,6H2,1-4H3,(H,20,26,27)/t12-,13+,14+,15+,17-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=[14CH]C(=O)CC[C@]34C
InChI: InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1/i11+2
SMILES: C1CC[C@@H]([C@@H](C1)NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C18H20N4O8S2/c23-21(24)15-9-3-5-11-17(15)31(27,28)19-13-7-1-2-8-14(13)20-32(29,30)18-12-6-4-10-16(18)22(25)26/h3-6,9-14,19-20H,1-2,7-8H2/t13-,14+
SMILES: CC1=NC2=C(N1CC3=CC=CC=C3)N=C(N(C2=O)C(C)C)N[C@@H]4CCC[C@H]4O
InChI: InChI=1S/C21H27N5O2/c1-13(2)26-20(28)18-19(24-21(26)23-16-10-7-11-17(16)27)25(14(3)22-18)12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17,27H,7,10-12H2,1-3H3,(H,23,24)/t16-,17-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)N4C5=CC=CC=C5N=N4
InChI: InChI=1S/C21H16N4O3/c26-19(25-18-11-4-3-10-17(18)22-23-25)13-6-5-7-14(12-13)24-20(27)15-8-1-2-9-16(15)21(24)28/h1-7,10-12,15-16H,8-9H2/t15-,16-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1([C@H]([C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)O)C)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C37H54O11Si/c1-10-49(11-2,12-3)48-26-18-27-36(20-44-27,47-23(6)39)30-32(46-33(42)24-16-14-13-15-17-24)37(43)19-25(40)21(4)28(34(37,7)8)29(45-22(5)38)31(41)35(26,30)9/h13-17,25-27,29-32,40-41,43H,10-12,18-20H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/m0/s1
SMILES: COC1=CC=CC2=C1O[C@@H]3[C@]24CCN(C[C@@H]4CC[C@H]3O)CC5CC5
InChI: InChI=1S/C20H27NO3/c1-23-17-4-2-3-15-18(17)24-19-16(22)8-7-14-12-21(11-13-5-6-13)10-9-20(14,15)19/h2-4,13-14,16,19,22H,5-12H2,1H3/t14-,16+,19-,20-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)O)O)OC)C(C)C
InChI: InChI=1S/C33H42O10/c1-19(2)23-16-15-20(3)17-24(23)40-18-25(34)41-30-28(39-4)26(35)27(36)29(42-32(37)21-11-7-5-8-12-21)31(30)43-33(38)22-13-9-6-10-14-22/h5-14,19-20,23-24,26-31,35-36H,15-18H2,1-4H3/t20-,23+,24-,26+,27-,28-,29+,30+,31+/m1/s1
SMILES: C[C@H]1/C=C\C=C(/C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)\C
InChI: InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10-,14-13-,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC=C(C=C5)OCCO)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)C)C
InChI: InChI=1S/C34H33NO9/c1-16-17(2)30(39)34(3)25(29(16)38)15-24-21(28(34)18-4-7-20(8-5-18)44-13-12-36)10-11-23-27(24)32(41)35(31(23)40)19-6-9-22(33(42)43)26(37)14-19/h4-10,14,23-25,27-28,36-37H,11-13,15H2,1-3H3,(H,42,43)/t23-,24+,25-,27-,28-,34+/m0/s1
SMILES: C1[C@@H]([C@@H]1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H12ClNO3/c17-12-5-1-10(2-6-12)14-9-15(14)16(19)11-3-7-13(8-4-11)18(20)21/h1-8,14-15H,9H2/t14-,15-/m1/s1
SMILES: CO[C@@H]1[C@@H]2[C@H]([C@@H]([C@H](O1)CN=[N+]=[N-])OS(=O)(=O)O)OC(O2)C3=CC=CC=C3
InChI: InChI=1S/C14H17N3O8S/c1-21-14-12-11(23-13(24-12)8-5-3-2-4-6-8)10(25-26(18,19)20)9(22-14)7-16-17-15/h2-6,9-14H,7H2,1H3,(H,18,19,20)/t9-,10-,11+,12+,13?,14+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C4C[C@]5(C[C@@H]4OC(=O)[C@]5(C)O)C)O)C=CC6=CC=CC(=O)[C@]36C
InChI: InChI=1S/C28H36O5/c1-24-14-20(21(15-24)33-23(30)27(24,4)31)28(32)13-11-18-17-9-8-16-6-5-7-22(29)26(16,3)19(17)10-12-25(18,28)2/h5-9,17-21,31-32H,10-15H2,1-4H3/t17?,18?,19?,20?,21-,24-,25-,26-,27-,28+/m0/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@@H]2[C@@H](C(=NC3=C2C(=O)CCC3)C)C(=O)N4CCOCC4
InChI: InChI=1S/C25H33N3O3/c1-4-27(5-2)19-11-9-18(10-12-19)23-22(25(30)28-13-15-31-16-14-28)17(3)26-20-7-6-8-21(29)24(20)23/h9-12,22-23H,4-8,13-16H2,1-3H3/t22-,23-/m1/s1
SMILES: CS(=O)(=O)OC[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C25H32N2O6S/c1-34(30,31)33-16-18-12-19-13-22-21(9-10-23(28)26-22)25(14-18)20(19)8-5-11-27(25)24(29)32-15-17-6-3-2-4-7-17/h2-4,6-7,18-20H,5,8-16H2,1H3,(H,26,28)/t18-,19+,20-,25-/m1/s1
SMILES: C1C[NH+]([C@H](C2=C1SC=C2)C3=CC=CS3)CN4C(=O)[C@@H]5CC=CC[C@@H]5C4=O
InChI: InChI=1S/C20H20N2O2S2/c23-19-13-4-1-2-5-14(13)20(24)22(19)12-21-9-7-16-15(8-11-26-16)18(21)17-6-3-10-25-17/h1-3,6,8,10-11,13-14,18H,4-5,7,9,12H2/p+1/t13-,14+,18-/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)CC6=CC=CC=C6)O
InChI: InChI=1S/C30H24BrNO6/c1-38-16-7-8-18(23(33)11-16)25-17-9-10-19-26(20(17)12-21-27(25)24(34)13-22(31)28(21)35)30(37)32(29(19)36)14-15-5-3-2-4-6-15/h2-9,11,13,19-20,25-26,33H,10,12,14H2,1H3/t19-,20+,25+,26-/m0/s1
SMILES: COC1=CC=CC(=C1)CN2C=CC=C2CN(CC=C)C(=O)[C@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C26H28N2O2/c1-3-14-28(26(29)25-17-24(25)21-10-5-4-6-11-21)19-22-12-8-15-27(22)18-20-9-7-13-23(16-20)30-2/h3-13,15-16,24-25H,1,14,17-19H2,2H3/t24-,25-/m0/s1
SMILES: CCCCC[C@H]1C=C[C@H]([C@H]([C@@H]1C(=O)N2CCCCC2)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5
InChI: InChI=1S/C30H42N2O4/c1-2-3-6-11-22-12-14-24(29(33)31-16-7-4-8-17-31)27(23-13-15-25-26(20-23)36-21-35-25)28(22)30(34)32-18-9-5-10-19-32/h12-15,20,22,24,27-28H,2-11,16-19,21H2,1H3/t22-,24+,27+,28+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)CC(=O)C2=CC(=CC(=C2)C3=CC=C(C=C3)CO[Si](C)(C)C(C)(C)C)C#N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C33H48N2O4Si2/c1-22(39-41(10,11)33(5,6)7)30-28(35-31(30)37)19-29(36)27-17-24(20-34)16-26(18-27)25-14-12-23(13-15-25)21-38-40(8,9)32(2,3)4/h12-18,22,28,30H,19,21H2,1-11H3,(H,35,37)/t22-,28-,30-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CSSC1=CC=C(C=C1)COC(=O)N2[C@@H]3[C@H]2[C@@]4([C@@H](C5=C(N4C3)C(=O)C(=C(C5=O)N)C)COC(=O)N)OC)OC(=O)CCCCCCCCCCCCCCCCC
InChI: InChI=1S/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/t48?,50-,51+,59+,62-,66?/m1/s1
SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)N
InChI: InChI=1S/C23H28N6O6S/c1-4-27-10-11-28(20(34)19(27)33)22(35)26-13(12-8-6-5-7-9-12)17(31)25-14-18(32)29-15(16(24)30)23(2,3)36-21(14)29/h5-9,13-15,21H,4,10-11H2,1-3H3,(H2,24,30)(H,25,31)(H,26,35)/t13?,14-,15+,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CCOC
InChI: InChI=1S/C20H29N3O3S2/c1-12-7-5-6-8-15(12)21-16(24)11-27-20-22-18-17(13(2)14(3)28-18)19(25)23(20)9-10-26-4/h12,15H,5-11H2,1-4H3,(H,21,24)/t12-,15+/m1/s1
SMILES: CC1=C([C@@H]([C@@H](C(=O)N1)C#N)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI: InChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(12(7-16)15(20)17-8)10-4-3-5-11(6-10)18(21)22/h3-6,12,14H,1-2H3,(H,17,20)/t12-,14+/m0/s1
SMILES: CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)O[C@H](O3)[C@H]4C[C@@H]4C5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI: InChI=1S/C26H30O6/c1-25(2)29-16-26(32-25)23(27-14-17-9-5-3-6-10-17)22-21(15-28-26)30-24(31-22)20-13-19(20)18-11-7-4-8-12-18/h3-12,19-24H,13-16H2,1-2H3/t19-,20+,21-,22-,23+,24-,26+/m1/s1
SMILES: CCCCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OCCCCCCCCCCCC)OCCP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI: InChI=1S/C68H133NO18P2/c1-7-11-15-19-22-25-28-29-30-31-32-33-36-40-44-48-60(70)69-61-64(82-52-49-57(79-6)47-43-39-18-14-10-4)63(87-89(75,76)77)59(55-78-5)86-67(61)84-56-58-62(71)65(80-50-45-41-37-34-26-23-20-16-12-8-2)66(68(85-58)83-53-54-88(72,73)74)81-51-46-42-38-35-27-24-21-17-13-9-3/h25,28,57-59,61-68,71H,7-24,26-27,29-56H2,1-6H3,(H,69,70)(H2,72,73,74)(H2,75,76,77)/b28-25-/t57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68+/m1/s1
SMILES: C1CCN(CC1)C(=O)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@H]3C=CC4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C24H25N3O3/c28-24(26-13-2-1-3-14-26)17-9-12-22-21(15-17)19-5-4-6-20(19)23(25-22)16-7-10-18(11-8-16)27(29)30/h4-5,7-12,15,19-20,23,25H,1-3,6,13-14H2/t19-,20-,23+/m1/s1
SMILES: CC(C)[C@@H]1[C@@H]2C[C@@H](C2(C)C)C3=C1N=C(C=C3)C4=NC5=C(C=C4)[C@H]6C[C@@H]([C@H]5C(C)C)C6(C)C
InChI: InChI=1S/C30H40N2/c1-15(2)25-21-13-19(29(21,5)6)17-9-11-23(31-27(17)25)24-12-10-18-20-14-22(30(20,7)8)26(16(3)4)28(18)32-24/h9-12,15-16,19-22,25-26H,13-14H2,1-8H3/t19-,20-,21+,22+,25-,26-/m1/s1
SMILES: CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
InChI: InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1