EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C2=C(C=C1)[C@@]3([C@H]4[C@@H]([C@H](N3)CC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5Cl)C(=O)N2)C
InChI: InChI=1S/C24H23ClN4O4/c1-11-7-8-14-20(12(11)2)27-23(33)24(14)19-18(16(28-24)9-17(26)30)21(31)29(22(19)32)10-13-5-3-4-6-15(13)25/h3-8,16,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/t16-,18-,19+,24-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C15H16N2O5/c1-9-6-7-10(8-13(9)17(21)22)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)/p-1/t11-,12-/m1/s1
SMILES: CC[C@@H]1C[C@H]2COCN3C4=CC=CC=C4C5=C3[C@@H]2N(C1)CC5
InChI: InChI=1S/C19H24N2O/c1-2-13-9-14-11-22-12-21-17-6-4-3-5-15(17)16-7-8-20(10-13)18(14)19(16)21/h3-6,13-14,18H,2,7-12H2,1H3/t13-,14+,18-/m1/s1
SMILES: CC1(CC2=C([C@H]1O)[C@@H]([C@@](C3(C2)CC3)(C(=O)OC)Cl)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C22H37ClO4Si/c1-19(2,3)28(7,8)27-13-15-16-14(11-20(4,5)17(16)24)12-21(9-10-21)22(15,23)18(25)26-6/h15,17,24H,9-13H2,1-8H3/t15-,17+,22-/m0/s1
SMILES: CCOCCCN1C(=O)C2=CC=CC=C2N=C1N/N=C\C3=CC=C(O3)[C@H]4C[C@@H]4C
InChI: InChI=1S/C22H26N4O3/c1-3-28-12-6-11-26-21(27)17-7-4-5-8-19(17)24-22(26)25-23-14-16-9-10-20(29-16)18-13-15(18)2/h4-5,7-10,14-15,18H,3,6,11-13H2,1-2H3,(H,24,25)/b23-14-/t15-,18-/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@@H]4[C@@]3(CCCC4)C)O)O)C
InChI: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,20+,22+,23+,24-/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)OCC=C)CN(C)[C@@H](C)C4=CC=CC=C4
InChI: InChI=1S/C33H40N2O5/c1-5-19-38-33(37)34-20-25-11-17-29(18-12-25)32-39-30(21-35(4)24(3)27-9-7-6-8-10-27)23(2)31(40-32)28-15-13-26(22-36)14-16-28/h5-18,23-24,30-32,36H,1,19-22H2,2-4H3,(H,34,37)/t23-,24+,30+,31+,32+/m1/s1
SMILES: CC1(O[C@H]2[C@H]([C@@H](O[C@H]2O1)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)C
InChI: InChI=1S/C24H32O5Si/c1-23(2,3)30(17-12-8-6-9-13-17,18-14-10-7-11-15-18)26-16-19-20(25)21-22(27-19)29-24(4,5)28-21/h6-15,19-22,25H,16H2,1-5H3/t19-,20-,21-,22-/m0/s1
SMILES: COC1=C(C=C2C(=C1)C[C@@]3(C2=O)[C@H]([C@H]4[C@@H]([C@H]3C5=CC=CC=N5)C(=O)C6=CC(=C(C=C46)OC)OC)C7=CC=CC=N7)OC
InChI: InChI=1S/C34H30N2O6/c1-39-24-13-18-17-34(33(38)19(18)14-25(24)40-2)30(22-9-5-7-11-35-22)28-20-15-26(41-3)27(42-4)16-21(20)32(37)29(28)31(34)23-10-6-8-12-36-23/h5-16,28-31H,17H2,1-4H3/t28-,29+,30+,31-,34-/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)[C@@H]3[C@@H]([C@](NC(=O)N3)(C(F)(F)F)O)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H15F3N2O5/c20-19(21,22)18(27)14(16(25)10-4-2-1-3-5-10)15(23-17(26)24-18)11-6-7-12-13(8-11)29-9-28-12/h1-8,14-15,27H,9H2,(H2,23,24,26)/t14-,15-,18-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)C/C(=N\OCC4=CC(=CC(=C4)F)F)/C5=C3C=CC(=C5)O
InChI: InChI=1S/C27H27F2NO3/c1-3-27(32)9-7-24-22-14-25(30-33-15-16-10-17(28)12-18(29)11-16)23-13-19(31)4-5-20(23)21(22)6-8-26(24,27)2/h1,4-5,10-13,21-22,24,31-32H,6-9,14-15H2,2H3/b30-25+/t21-,22-,24+,26+,27+/m1/s1
SMILES: CCOC(C)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)O[C@H]3C[C@@]45[C@H]([C@H]6[C@@](CC[C@@H]7[C@]6(CO7)O)([C@@H]8[C@@H](C(=C3C)C4(C)C)OC(O8)(C)C)C)OC(O5)(C)C
InChI: InChI=1S/C46H61NO11/c1-11-51-27(3)53-35(33(28-18-14-12-15-19-28)47-39(48)29-20-16-13-17-21-29)40(49)54-30-24-46-38(57-43(8,9)58-46)36-44(10,23-22-31-45(36,50)25-52-31)37-34(55-42(6,7)56-37)32(26(30)2)41(46,4)5/h12-21,27,30-31,33-38,50H,11,22-25H2,1-10H3,(H,47,48)/t27?,30-,31+,33-,34+,35+,36-,37-,38-,44+,45-,46+/m0/s1
SMILES: C[C@@H]1CC(=O)C[C@@H]([C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H42O3Si2/c1-15-12-16(21)13-18(23-25(10,11)20(5,6)7)17(15)14-22-24(8,9)19(2,3)4/h15,17-18H,12-14H2,1-11H3/t15-,17+,18+/m1/s1
SMILES: C[C@@H]1CCCN1CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O
InChI: InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26+,27-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)NNC(=O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C17H20N2O4/c20-16(8-13-6-10-1-2-11(13)5-10)18-19-17(21)12-3-4-14-15(7-12)23-9-22-14/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,18,20)(H,19,21)/t10-,11+,13-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C(C)(C)C)O
InChI: InChI=1S/C31H29Cl2FN2O5/c1-15-13-16(5-12-22(15)37)24-19-10-11-20-23(26(39)36(25(20)38)29(2,3)4)21(19)14-30(32)27(40)35(28(41)31(24,30)33)18-8-6-17(34)7-9-18/h5-10,12-13,20-21,23-24,37H,11,14H2,1-4H3/t20-,21+,23-,24-,30+,31-/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)N2C[C@H]3C[C@H]3[C@@H]2C(=O)[O-]
InChI: InChI=1S/C14H15NO4/c1-19-10-4-2-3-8(5-10)13(16)15-7-9-6-11(9)12(15)14(17)18/h2-5,9,11-12H,6-7H2,1H3,(H,17,18)/p-1/t9-,11-,12-/m1/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O
InChI: InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26?,30-/m1/s1
SMILES: C[C@@H]1COC(=O)[C@@H](NC(=O)C/C=C/[C@H]([C@@H](COC1=O)OC)C)C
InChI: InChI=1S/C16H25NO6/c1-10-6-5-7-14(18)17-12(3)16(20)22-8-11(2)15(19)23-9-13(10)21-4/h5-6,10-13H,7-9H2,1-4H3,(H,17,18)/b6-5+/t10-,11-,12+,13-/m1/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N4C=CN=C4)O)O)O)NCCOC
InChI: InChI=1S/C19H28N7O7PS/c1-3-8-35-19-23-16(21-5-7-31-2)13-17(24-19)26(11-22-13)18-15(28)14(27)12(33-18)9-32-34(29,30)25-6-4-20-10-25/h4,6,10-12,14-15,18,27-28H,3,5,7-9H2,1-2H3,(H,29,30)(H,21,23,24)/t12-,14-,15-,18-/m1/s1
SMILES: CCS[C@@]12C[C@H]3CC([C@@H]([C@H]3[C@@]1(CC(=O)C2SC)C)OCC4=CC=CC=C4)(C)C
InChI: InChI=1S/C24H34O2S2/c1-6-28-24-13-17-12-22(2,3)20(26-15-16-10-8-7-9-11-16)19(17)23(24,4)14-18(25)21(24)27-5/h7-11,17,19-21H,6,12-15H2,1-5H3/t17-,19+,20-,21?,23+,24-/m1/s1
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
SMILES: CC(=O)OC[C@@]1(C(CC[C@]2(C1C[C@@H]([C@@]3(C2=CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)OC6[C@H]([C@H]([C@@H]([C@H](O6)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)C)OC(=O)C)C
InChI: InChI=1S/C63H67NO13/c1-41(65)72-40-62(4)52-33-55(63(5)53(61(52,3)29-28-54(62)73-42(2)66)31-48-50(77-63)32-49(74-59(48)67)47-27-18-30-64-34-47)76-60-58(71-38-46-25-16-9-17-26-46)57(70-37-45-23-14-8-15-24-45)56(69-36-44-21-12-7-13-22-44)51(75-60)39-68-35-43-19-10-6-11-20-43/h6-27,30-32,34,51-52,54-58,60H,28-29,33,35-40H2,1-5H3/t51-,52?,54?,55+,56-,57+,58+,60?,61+,62+,63+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)OCC=C)CSC4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C30H31NO7S/c1-3-15-36-30(35)31-24-6-4-5-23(16-24)29-37-26(18-39-25-13-11-22(12-14-25)28(33)34)19(2)27(38-29)21-9-7-20(17-32)8-10-21/h3-14,16,19,26-27,29,32H,1,15,17-18H2,2H3,(H,31,35)(H,33,34)/t19-,26+,27+,29+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4C[C@@H]([C@@H](C[C@@H]4C3=O)Br)Br
InChI: InChI=1S/C24H21Br2NO5/c1-13-5-7-14(8-6-13)21(28)12-32-24(31)15-3-2-4-16(9-15)27-22(29)17-10-19(25)20(26)11-18(17)23(27)30/h2-9,17-20H,10-12H2,1H3/t17-,18+,19+,20-
SMILES: CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4C(=C2)C(=O)OC)C=CC(=C5)S(=O)(=O)NCCCOC
InChI: InChI=1S/C25H33N3O5S/c1-4-25-10-5-12-27-13-9-18-19-15-17(34(30,31)26-11-6-14-32-2)7-8-20(19)28(22(18)23(25)27)21(16-25)24(29)33-3/h7-8,15-16,23,26H,4-6,9-14H2,1-3H3/t23-,25+/m1/s1
SMILES: C[Si](C)(C)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2CC[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=NC7=CC=CC=C67
InChI: InChI=1S/C40H46N2OSi2/c1-44(2,3)43-40(37-23-26-41-38-22-14-13-21-36(37)38)39-29-31-24-27-42(39)30-32(31)25-28-45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-23,26,31-32,39-40H,24-25,27-30H2,1-3H3/t31-,32-,39-,40+/m0/s1
SMILES: CN1C(=NN=N1)C2=CC(=C(C=C2)OC)NC(=O)N[C@@H]3CCCC[C@H]3C(=O)N4CCC[C@H](C4)CC5=CC=C(C=C5)F
InChI: InChI=1S/C29H36FN7O3/c1-36-27(33-34-35-36)21-11-14-26(40-2)25(17-21)32-29(39)31-24-8-4-3-7-23(24)28(38)37-15-5-6-20(18-37)16-19-9-12-22(30)13-10-19/h9-14,17,20,23-24H,3-8,15-16,18H2,1-2H3,(H2,31,32,39)/t20-,23+,24+/m0/s1
SMILES: COC1=CC=CC=C1C(=C)C(=O)N2CC3[C@]4(CC[C@@H]([C@]3(C2)C(=O)O)C5=C4SC=C5)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C30H26F3NO4S/c1-17(20-5-3-4-6-23(20)38-2)26(35)34-15-24-28(18-7-9-19(10-8-18)30(31,32)33)13-11-22(21-12-14-39-25(21)28)29(24,16-34)27(36)37/h3-10,12,14,22,24H,1,11,13,15-16H2,2H3,(H,36,37)/t22-,24?,28+,29+/m1/s1
SMILES: CC(C)CC(=O)N([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C4CCCCCC4
InChI: InChI=1S/C29H42N2O7/c1-17(2)12-24(34)31(19-8-6-4-5-7-9-19)22-15-21(29(36)30-10-11-32)25-20-13-18(16-33)14-23(37-3)27(20)38-28(25)26(22)35/h13-15,17,19,22,25-26,28,32-33,35H,4-12,16H2,1-3H3,(H,30,36)/t22-,25+,26+,28+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C(=C(C(=C4OC)Br)OC)Br)O)O)C5=CC=CC=C5
InChI: InChI=1S/C26H24Br2O6/c1-31-16-11-9-15(10-12-16)26-17(14-7-5-4-6-8-14)13-18(29)25(26,30)19-22(32-2)20(27)24(33-3)21(28)23(19)34-26/h4-12,17-18,29-30H,13H2,1-3H3/t17-,18+,25+,26-/m0/s1
SMILES: CC1=CC=CC=C1[C@@H]2[C@H]3C(=O)C[C@H](C=C3NC4=CC=CC=C4S2)C5=CC=C(C=C5)F
InChI: InChI=1S/C26H22FNOS/c1-16-6-2-3-7-20(16)26-25-22(28-21-8-4-5-9-24(21)30-26)14-18(15-23(25)29)17-10-12-19(27)13-11-17/h2-14,18,25-26,28H,15H2,1H3/t18-,25+,26+/m0/s1
SMILES: COC1=C(C=C2[C@@H]3[C@@H](CCC2=C1)N(C(=O)C4=CC=CC=C34)CC5=CC=CC=C5)OC
InChI: InChI=1S/C26H25NO3/c1-29-23-14-18-12-13-22-25(21(18)15-24(23)30-2)19-10-6-7-11-20(19)26(28)27(22)16-17-8-4-3-5-9-17/h3-11,14-15,22,25H,12-13,16H2,1-2H3/t22-,25-/m1/s1
SMILES: C1=NC2=C(NN=C2C(=N1)N)C3[C@@H]([C@@H]([C@H](O3)CCl)O)O
InChI: InChI=1S/C10H12ClN5O3/c11-1-3-7(17)8(18)9(19-3)5-4-6(16-15-5)10(12)14-2-13-4/h2-3,7-9,17-18H,1H2,(H,15,16)(H2,12,13,14)/t3-,7-,8-,9?/m1/s1
SMILES: CC1=NC2=C(N1C3C[C@@H]4CC[C@@H](C3)N4C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)C(=O)C)CCN(C2)C(=O)OC
InChI: InChI=1S/C29H38FN5O3/c1-18-31-27-17-32(29(37)38-3)10-9-28(27)35(18)25-12-23-7-8-24(13-25)34(23)15-21-14-33(19(2)36)16-26(21)20-5-4-6-22(30)11-20/h4-6,11,21,23-26H,7-10,12-17H2,1-3H3/t21-,23+,24+,26-/m1/s1
SMILES: CC(=C)C(=O)O[C@]12CCC[C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)C
InChI: InChI=1S/C19H30O2/c1-13(2)16(20)21-19-9-6-8-18(5,12-19)10-7-14-15(19)11-17(14,3)4/h14-15H,1,6-12H2,2-5H3/t14-,15+,18+,19-/m1/s1
SMILES: CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O
InChI: InChI=1S/C26H29N3O4/c1-18-8-2-7-13-23(18)28-14-16-29(17-15-28)25(31)21-11-5-6-12-22(21)27-24(30)19-9-3-4-10-20(19)26(32)33/h2-8,11-13,19-20H,9-10,14-17H2,1H3,(H,27,30)(H,32,33)/t19-,20+/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H](C)OC(=O)CNC(=O)C2=CC(=C(C=C2)C)C
InChI: InChI=1S/C22H32N2O4/c1-13-9-10-18(11-15(13)3)22(27)23-12-20(25)28-17(5)21(26)24-19-8-6-7-14(2)16(19)4/h9-11,14,16-17,19H,6-8,12H2,1-5H3,(H,23,27)(H,24,26)/t14-,16-,17-,19+/m0/s1
SMILES: CCOCCOCCO[C@@H]1[C@@H]2N(C1=O)C(=C(CS2(=O)=O)COC(=O)C)C(=O)OC
InChI: InChI=1S/C17H25NO10S/c1-4-25-5-6-26-7-8-27-14-15(20)18-13(17(21)24-3)12(9-28-11(2)19)10-29(22,23)16(14)18/h14,16H,4-10H2,1-3H3/t14-,16+/m0/s1
SMILES: CC(=NNC(=S)N)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C22H37N3OS/c1-13(24-25-20(23)27)17-6-7-18-16-5-4-14-12-15(26)8-10-21(14,2)19(16)9-11-22(17,18)3/h14-19,26H,4-12H2,1-3H3,(H3,23,25,27)/t14-,15-,16+,17-,18-,19+,21-,22+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NS(=O)(=O)CCNC(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C17H26N2O4S/c1-13-5-3-4-6-16(13)19-24(21,22)12-11-18-17(20)14-7-9-15(23-2)10-8-14/h7-10,13,16,19H,3-6,11-12H2,1-2H3,(H,18,20)/t13-,16-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)C)O)CO)(C)C
InChI: InChI=1S/C35H54O6/c1-9-21(2)29(40)41-28-18-30(3,4)16-23-22-10-11-25-31(5)14-13-26(38)32(6,19-36)24(31)12-15-33(25,7)34(22,8)17-27(39)35(23,28)20-37/h9-10,19,23-28,37-39H,11-18,20H2,1-8H3/b21-9-/t23-,24+,25+,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@]2(C(C(F)(F)F)(F)F)O)Cl)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C22H24ClF5O2/c1-2-19-10-9-15-14-6-4-13(29)11-12(14)3-5-16(15)17(19)7-8-18(23)20(19,30)21(24,25)22(26,27)28/h4,6,8,11,15-17,29-30H,2-3,5,7,9-10H2,1H3/t15-,16-,17+,19+,20+/m1/s1
SMILES: C[C@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C18H14FNO2/c1-11-8-16(11)17-7-6-15(22-17)9-13(10-20)18(21)12-2-4-14(19)5-3-12/h2-7,9,11,16H,8H2,1H3/b13-9+/t11-,16+/m0/s1
SMILES: CC1=CC=C(O1)[C@H]2[C@@H]3CN(CC=C3[C@@H](C(=N)C2(C#N)C#N)C#N)CC4=CC=CC=C4
InChI: InChI=1S/C24H21N5O/c1-16-7-8-21(30-16)22-20-13-29(12-17-5-3-2-4-6-17)10-9-18(20)19(11-25)23(28)24(22,14-26)15-27/h2-9,19-20,22,28H,10,12-13H2,1H3/t19-,20+,22+/m0/s1
SMILES: C/C/1=C/C(=O)O[C@]2(C[C@@H](C[C@@]([C@@]2(/C=C1)O)(C)C(=O)O)O)C
InChI: InChI=1S/C15H20O6/c1-9-4-5-15(20)13(2,12(18)19)7-10(16)8-14(15,3)21-11(17)6-9/h4-6,10,16,20H,7-8H2,1-3H3,(H,18,19)/b5-4-,9-6-/t10-,13+,14+,15-/m1/s1
SMILES: C[C@H](C[C@H]1[C@H](C(=C)C(=O)O1)C2=CC=CC=C2)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H]([C@@H]([C@@H](C5=C)O)OCCCO)O)C
InChI: InChI=1S/C36H48O6/c1-22(20-31-32(24(3)35(40)42-31)26-10-6-5-7-11-26)28-15-16-29-25(12-8-17-36(28,29)4)13-14-27-21-30(38)34(33(39)23(27)2)41-19-9-18-37/h5-7,10-11,13-14,22,28-34,37-39H,2-3,8-9,12,15-21H2,1,4H3/b25-13+,27-14-/t22-,28-,29+,30-,31+,32-,33-,34+,36-/m1/s1
SMILES: CCO[C@H]([C@H]1[C@H]2N([C@H](CO2)C3=CC=CC=C3)C(=O)N1)C4=CC=CC=C4
InChI: InChI=1S/C20H22N2O3/c1-2-24-18(15-11-7-4-8-12-15)17-19-22(20(23)21-17)16(13-25-19)14-9-5-3-6-10-14/h3-12,16-19H,2,13H2,1H3,(H,21,23)/t16-,17+,18+,19+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SCC2([C@H]([C@@H]([C@@H](CO2)O)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H30O14S/c1-8(21)29-6-13-15(31-9(2)22)16(32-10(3)23)17(33-11(4)24)19(34-13)35-7-20(28)18(27)14(26)12(25)5-30-20/h12-19,25-28H,5-7H2,1-4H3/t12-,13-,14-,15-,16+,17-,18+,19-,20?/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C)OC
InChI: InChI=1S/C19H27N5O2S/c1-12-8-9-17(26-4)16(10-12)24-19(21-22-23-24)27-11-18(25)20-15-7-5-6-13(2)14(15)3/h8-10,13-15H,5-7,11H2,1-4H3,(H,20,25)/t13-,14-,15+/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=C(C=C5)C=CC(=O)OCC(F)(F)F)OCO4
InChI: InChI=1S/C31H37F3N2O11/c1-29(2,3)46-22(39)11-9-19(14-37)35-28(41)30-12-20-23-24(44-16-43-23)26(30)47-36(25(30)27(40)45-20)13-18-6-4-17(5-7-18)8-10-21(38)42-15-31(32,33)34/h4-8,10,19-20,23-26,37H,9,11-16H2,1-3H3,(H,35,41)/t19-,20+,23-,24-,25-,26+,30-/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@](O3)(C[C@H]4[C@H](C[C@H]1O2)C(=C)C(=O)O4)C
InChI: InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15-/m1/s1
SMILES: C1COCCN1C2=CC=C(C=C2)NC(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=C(C=CC(=C6)C#CCNC(=O)N)NC5=O)C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C49H46N6O8/c50-48(60)51-23-7-8-31-13-22-39-38(30-31)49(47(59)53-39)40(45(57)52-35-16-18-36(19-17-35)54-24-27-61-28-25-54)42-46(58)63-43(33-11-5-2-6-12-33)41(32-9-3-1-4-10-32)55(42)44(49)34-14-20-37(21-15-34)62-29-26-56/h1-6,9-22,30,40-44,56H,23-29H2,(H,52,57)(H,53,59)(H3,50,51,60)/t40-,41-,42-,43+,44+,49-/m0/s1
SMILES: CC(C)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)O)O
InChI: InChI=1S/C13H21N6O5PS/c1-6(2)18-8-10(20)7(3-23-25(21,22)26)24-13(8)19-5-17-9-11(14)15-4-16-12(9)19/h4-8,10,13,18,20H,3H2,1-2H3,(H2,14,15,16)(H2,21,22,26)/t7-,8-,10-,13-/m1/s1
SMILES: CN1C(=CC(=O)N(C1=O)C)C2[C@H]([C@@H]2C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H20N2O4/c1-24-16(13-17(26)25(2)23(24)29)18-19(21(27)14-9-5-3-6-10-14)20(18)22(28)15-11-7-4-8-12-15/h3-13,18-20H,1-2H3/t19-,20-/m1/s1
SMILES: C1=CC=C(C=C1)[P@@]2(=O)[C@@H](C3=C(O2)C4=CC=CC=C4C=C3)NC5=CC=C(C=C5)Br
InChI: InChI=1S/C23H17BrNO2P/c24-17-11-13-18(14-12-17)25-23-21-15-10-16-6-4-5-9-20(16)22(21)27-28(23,26)19-7-2-1-3-8-19/h1-15,23,25H/t23-,28-/m0/s1
SMILES: CCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CN=[N+]=[N-])CC=O)OC(=O)C
InChI: InChI=1S/C16H20N6O6/c1-3-13(25)19-12-4-6-22(16(26)20-12)15-14(27-9(2)24)10(5-7-23)11(28-15)8-18-21-17/h4,6-7,10-11,14-15H,3,5,8H2,1-2H3,(H,19,20,25,26)/t10-,11-,14-,15-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](C(C)C)C(=O)OC)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H30NO12P/c1-8(2)13(17(23)26-7)19-32(24,25)31-18-16(30-12(6)22)15(29-11(5)21)14(9(3)27-18)28-10(4)20/h8-9,13-16,18H,1-7H3,(H2,19,24,25)/t9-,13-,14-,15+,16+,18-/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4C(C3[C@@H]([C@@](C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCCC(=O)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.[Na]
InChI: InChI=1S/C52H57NO17.Na/c1-28-34(67-48(63)42(68-38(59)24-16-23-37(57)58)40(31-17-10-7-11-18-31)53-46(61)32-19-12-8-13-20-32)26-52(64)45(69-47(62)33-21-14-9-15-22-33)43-50(6,35(56)25-36-51(43,27-65-36)70-30(3)55)44(60)41(66-29(2)54)39(28)49(52,4)5;/h7-15,17-22,34-36,40-43,45,56,64H,16,23-27H2,1-6H3,(H,53,61)(H,57,58);/t34?,35-,36?,40?,41+,42?,43?,45-,50+,51?,52+;/m0./s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])C3=CC(=CC=C3)[N+]4=CC=CC=C4)O
InChI: InChI=1S/C20H18N2O4/c1-12(23)17-16-11-15(18(20(25)26)22(16)19(17)24)13-6-5-7-14(10-13)21-8-3-2-4-9-21/h2-10,12,16-17,23H,11H2,1H3/t12-,16-,17-/m1/s1
SMILES: C[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/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1
SMILES: CC(=O)OCC1=C[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C15H20O9/c1-7(16)21-6-11-5-12(20)14(23-9(3)18)15(24-10(4)19)13(11)22-8(2)17/h5,12-15,20H,6H2,1-4H3/t12-,13+,14+,15+/m1/s1
SMILES: C1CN2C[C@@H]([C@@H]1C[C@@H]2CN3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5)C(=O)N6CCOCC6
InChI: InChI=1S/C27H31N5O2/c33-27(30-12-14-34-15-13-30)25-18-31-11-10-23(25)16-24(31)17-32-19-26(28-29-32)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-9,19,23-25H,10-18H2/t23-,24+,25-/m0/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC3=C(C(=CC(=O)C3=O)N)O)CCCC2=C)C
InChI: InChI=1S/C21H29NO3/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h10,13,17,24H,1,5-9,11,22H2,2-4H3/t13-,17+,20-,21+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)I)O)OC)C(=O)N(C4=O)C6=CC(=C(C(=C6)[N+](=O)[O-])N(C)C)[N+](=O)[O-])C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C36H32IN5O10/c1-36-23(33(45)40(35(36)47)18-8-6-5-7-9-18)16-22-20(29(36)17-12-24(37)31(43)27(13-17)52-4)10-11-21-28(22)34(46)39(32(21)44)19-14-25(41(48)49)30(38(2)3)26(15-19)42(50)51/h5-10,12-15,21-23,28-29,43H,11,16H2,1-4H3/t21-,22+,23-,28-,29-,36+/m0/s1
SMILES: CC1=CC(=O)C2=C(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)C6CCCCC6
InChI: InChI=1S/C31H33NO6/c1-17-15-25(34)28-24(29(17)35)16-23-21(26(28)18-7-9-20(10-8-18)38-14-13-33)11-12-22-27(23)31(37)32(30(22)36)19-5-3-2-4-6-19/h7-11,15,19,22-23,26-27,33H,2-6,12-14,16H2,1H3/t22-,23+,26-,27-/m0/s1
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)NCC(=O)N2CCC[C@@H]3[C@@H]2CCCC3)[N+](=O)[O-]
InChI: InChI=1S/C18H25N3O5S/c1-27(25,26)14-8-9-15(17(11-14)21(23)24)19-12-18(22)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16,19H,2-7,10,12H2,1H3/t13-,16+/m1/s1
SMILES: CC(C)C1=C(C(=CC=C1)N2[C]N([C@@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC(=C5C(C)C)C(C)C)C(C)C.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1=CC=C(C=C1)C=[Ru](Cl)Cl
InChI: InChI=1S/C39H46N2.C18H33P.C7H6.2ClH.Ru/c1-26(2)32-21-15-23-34(36(32)28(5)6)40-25-41(35-24-16-22-33(27(3)4)37(35)29(7)8)39(31-19-13-10-14-20-31)38(40)30-17-11-9-12-18-30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-24,26-29,38-39H,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2/t38-,39-;;;;;/m1...../s1
SMILES: C[C@@]12CC[C@@H]3[C@]([C@@H]1CC[C@H]([C@H]2CC(=O)NCC4=CC5=C(C=C4)OCO5)O)(CO[C@H](O3)C[NH3+])C
InChI: InChI=1S/C25H36N2O6/c1-24-8-7-21-25(2,13-30-23(11-26)33-21)20(24)6-4-17(28)16(24)10-22(29)27-12-15-3-5-18-19(9-15)32-14-31-18/h3,5,9,16-17,20-21,23,28H,4,6-8,10-14,26H2,1-2H3,(H,27,29)/p+1/t16-,17-,20-,21-,23-,24+,25+/m1/s1
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8+,9+,10-/m1/s1
SMILES: C1[C@@H]2[C@@H](CS1(=O)=O)N(C(=S)N2C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C17H14Cl2N2O2S2/c18-13-7-6-12(8-14(13)19)21-16-10-25(22,23)9-15(16)20(17(21)24)11-4-2-1-3-5-11/h1-8,15-16H,9-10H2/t15-,16-/m1/s1
SMILES: CC1(O[C@H]2CO[C@@H]3C[C@](O[C@@H]3[C@H]2O1)(/C=C(/C(=O)OC)\NC(=O)OCC4=CC=CC=C4)C(=O)OC)C
InChI: InChI=1S/C24H29NO10/c1-23(2)33-17-13-31-16-11-24(21(27)30-4,35-18(16)19(17)34-23)10-15(20(26)29-3)25-22(28)32-12-14-8-6-5-7-9-14/h5-10,16-19H,11-13H2,1-4H3,(H,25,28)/b15-10-/t16-,17+,18+,19+,24-/m1/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5OS(=O)(=O)C6=CC=CC=C6
InChI: InChI=1S/C30H23ClN2O6S/c1-19-23(31)16-10-17-24(19)32-29(34)26-27(33(38-28(26)30(32)35)20-11-4-2-5-12-20)22-15-8-9-18-25(22)39-40(36,37)21-13-6-3-7-14-21/h2-18,26-28H,1H3/t26-,27-,28-/m0/s1
SMILES: CCC1(OC2=C(O1)C=C3C(=O)C[C@H]([C@@H](C3=C2)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)OCC)C
InChI: InChI=1S/C26H30O8/c1-7-26(3)33-19-12-15-16(13-20(19)34-26)23(17(11-18(15)27)25(28)32-8-2)14-9-21(29-4)24(31-6)22(10-14)30-5/h9-10,12-13,17,23H,7-8,11H2,1-6H3/t17-,23-,26?/m1/s1
SMILES: COC(=O)[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
SMILES: CCO[C@H]1[C@](C(=O)NC(=O)N1[C@H]2C=C[C@H](O2)CO)(C)Br
InChI: InChI=1S/C12H17BrN2O5/c1-3-19-10-12(2,13)9(17)14-11(18)15(10)8-5-4-7(6-16)20-8/h4-5,7-8,10,16H,3,6H2,1-2H3,(H,14,17,18)/t7-,8+,10-,12+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=S)NN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
InChI: InChI=1S/C20H19N3O2S/c24-18-14-5-1-3-12-4-2-6-15(17(12)14)19(25)23(18)22-20(26)21-16-10-11-7-8-13(16)9-11/h1-6,11,13,16H,7-10H2,(H2,21,22,26)/t11-,13+,16-/m0/s1
SMILES: C[C@@]1(CC1(Br)Br)C(=O)NNC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C15H16Br2N2O2/c1-14(8-15(14,16)17)13(21)19-18-12(20)11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,18,20)(H,19,21)/t10-,11-,14-/m1/s1
SMILES: CO[C@@H]1C=C[C@H]([C@@H]([C@H]1N=[N+]=[N-])N=[N+]=[N-])OC
InChI: InChI=1S/C8H12N6O2/c1-15-5-3-4-6(16-2)8(12-14-10)7(5)11-13-9/h3-8H,1-2H3/t5-,6-,7+,8+/m1/s1
SMILES: COC(=O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1CCC(CSC2=CC=CS2)O)O)O
InChI: InChI=1S/C21H34O5S2/c1-26-20(25)8-5-3-2-4-7-16-17(19(24)13-18(16)23)11-10-15(22)14-28-21-9-6-12-27-21/h6,9,12,15-19,22-24H,2-5,7-8,10-11,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1
SMILES: CCCCCCCO[C@@H]1[C@H](O[C@@]2([C@H]1OC(O2)(C)C)CO)CO
InChI: InChI=1S/C16H30O6/c1-4-5-6-7-8-9-19-13-12(10-17)20-16(11-18)14(13)21-15(2,3)22-16/h12-14,17-18H,4-11H2,1-3H3/t12-,13-,14+,16+/m1/s1
SMILES: CCOC(=O)[C@@]1(C[C@]12C[C@@H]2CO[Si](C)(C)C(C)(C)C)C(=O)O
InChI: InChI=1S/C16H28O5Si/c1-7-20-13(19)16(12(17)18)10-15(16)8-11(15)9-21-22(5,6)14(2,3)4/h11H,7-10H2,1-6H3,(H,17,18)/t11-,15+,16-/m1/s1
SMILES: CCC[C@H]1[C@@H]2CN(CC=C2[C@H](C(=N)C1(C#N)C#N)C#N)C(=O)C
InChI: InChI=1S/C17H19N5O/c1-3-4-15-14-8-22(11(2)23)6-5-12(14)13(7-18)16(21)17(15,9-19)10-20/h5,13-15,21H,3-4,6,8H2,1-2H3/t13-,14-,15+/m1/s1
SMILES: COC(=O)C[C@H]1CN2CCC3=C([C@H]2C[C@@H]1CC4SCCCS4)NC5=CC=CC=C35
InChI: InChI=1S/C23H30N2O2S2/c1-27-21(26)12-16-14-25-8-7-18-17-5-2-3-6-19(17)24-23(18)20(25)11-15(16)13-22-28-9-4-10-29-22/h2-3,5-6,15-16,20,22,24H,4,7-14H2,1H3/t15-,16+,20-/m1/s1
SMILES: CC1=CN(C(=O)N(C1=O)CCSC2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COCC4=CC(=C(C=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC(C7=CC=CC=C7)(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC
InChI: InChI=1S/C60H58N2O9S/c1-43-38-62(59(64)61(58(43)63)34-35-72-52-22-14-7-15-23-52)57-37-55(71-60(47-20-12-6-13-21-47,48-25-29-50(65-2)30-26-48)49-27-31-51(66-3)32-28-49)56(70-57)42-67-39-46-24-33-53(68-40-44-16-8-4-9-17-44)54(36-46)69-41-45-18-10-5-11-19-45/h4-33,36,38,55-57H,34-35,37,39-42H2,1-3H3/t55-,56+,57+/m0/s1