EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC(=CC=C1N[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)Cl
InChI: InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11-,12+/m0/s1
SMILES: CN1C(=O)[C@H]2[C@H](C1=O)[C@]([NH2+][C@H]2C3=CC=C(C=C3)O)(CCSC)C(=O)OC
InChI: InChI=1S/C18H22N2O5S/c1-20-15(22)12-13(16(20)23)18(8-9-26-3,17(24)25-2)19-14(12)10-4-6-11(21)7-5-10/h4-7,12-14,19,21H,8-9H2,1-3H3/p+1/t12-,13+,14-,18+/m0/s1
SMILES: CC1=C(C([C@@]2(CC1)[C@@H](OC(O2)(C)C)[C@@H]3CCCC[C@H]3CO)(C)C)CO
InChI: InChI=1S/C21H36O4/c1-14-10-11-21(19(2,3)17(14)13-23)18(24-20(4,5)25-21)16-9-7-6-8-15(16)12-22/h15-16,18,22-23H,6-13H2,1-5H3/t15-,16+,18-,21+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=C(C=C(C=C3)OC)OC)C(=O)N[C@H](C)C4=CC=CC=C4)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=CC=C6C7=CC=CC=C7)C
InChI: InChI=1S/C53H60N2O6/c1-36-15-14-29-52(3)48(45-27-23-38(31-42(56)25-22-36)32-47(45)50(57)46-21-13-12-20-44(46)40-18-10-7-11-19-40)28-30-53(52,59)35-55(34-41-24-26-43(60-4)33-49(41)61-5)51(58)54-37(2)39-16-8-6-9-17-39/h6-13,15-21,23-24,26-27,32-33,37,42,48,56,59H,14,22,25,28-31,34-35H2,1-5H3,(H,54,58)/t37-,42+,48+,52+,53-/m1/s1
SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C20H20N2O6/c1-12(23)13-5-4-6-14(9-13)21-17(24)11-28-18(25)10-22-19(26)15-7-2-3-8-16(15)20(22)27/h2-6,9,15-16H,7-8,10-11H2,1H3,(H,21,24)/t15-,16-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)C(=O)[O-]
InChI: InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)/p-1/t8-,9+,12+/m0/s1
SMILES: CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)[C@H]4CC=CC[C@H]4C(=O)O
InChI: InChI=1S/C26H29N3O4/c1-18-7-6-8-19(17-18)28-13-15-29(16-14-28)25(31)22-11-4-5-12-23(22)27-24(30)20-9-2-3-10-21(20)26(32)33/h2-8,11-12,17,20-21H,9-10,13-16H2,1H3,(H,27,30)(H,32,33)/t20-,21+/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H25ClN2O/c1-13-16(19)7-4-8-17(13)20-18(22)12-21-10-9-14-5-2-3-6-15(14)11-21/h4,7-8,14-15H,2-3,5-6,9-12H2,1H3,(H,20,22)/p+1/t14-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N)C=C3
InChI: InChI=1S/C15H17NO2S/c1-9-2-6-12(7-3-9)19(18)14-11-5-4-10(8-11)13(14)15(16)17/h2-7,10-11,13-14H,8H2,1H3,(H2,16,17)/t10-,11+,13-,14+,19-/m0/s1
SMILES: C1C[C@H]2C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)CC(=O)OCC(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H19NO5/c21-14(11-4-2-1-3-5-11)10-25-15(22)9-20-18(23)16-12-6-7-13(8-12)17(16)19(20)24/h1-5,12-13,16-17H,6-10H2/t12-,13-,16-,17-/m0/s1
SMILES: COCCN([C@@H]1C=C([C@H]2[C@@H]([C@H]1O)OC3=C2C=C(C=C3OC)CO)C(=O)NCCO)C(=O)CC4=CC=CC=C4
InChI: InChI=1S/C28H34N2O8/c1-36-11-9-30(23(33)14-17-6-4-3-5-7-17)21-15-20(28(35)29-8-10-31)24-19-12-18(16-32)13-22(37-2)26(19)38-27(24)25(21)34/h3-7,12-13,15,21,24-25,27,31-32,34H,8-11,14,16H2,1-2H3,(H,29,35)/t21-,24+,25+,27+/m1/s1
SMILES: C[C@]12C[C@@H](N([C@H]1NC(=O)C2)C(=O)C3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4O
InChI: InChI=1S/C21H19F3N2O3/c1-20-10-15(14-7-2-3-8-16(14)27)26(19(20)25-17(28)11-20)18(29)12-5-4-6-13(9-12)21(22,23)24/h2-9,15,19,27H,10-11H2,1H3,(H,25,28)/t15-,19-,20-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)CCC5=C3C=CC(=C5)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H40O3Si/c1-25(2,3)31(5,6)30-19-8-10-20-18(17-19)7-9-22-21(20)11-14-26(4)23(22)12-15-27(26)16-13-24(28)29-27/h8,10,17,21-23H,7,9,11-16H2,1-6H3/t21-,22-,23+,26+,27-/m1/s1
SMILES: COC1(CCOCC1)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=NC3=O)OCCC4=CC=C(C=C4)[N+](=O)[O-])COC(=O)OC(CC#N)C5=CC=CC=C5)O
InChI: InChI=1S/C33H36N4O12/c1-43-33(14-19-44-20-15-33)49-29-28(38)26(21-46-32(40)48-25(11-16-34)23-5-3-2-4-6-23)47-30(29)36-17-12-27(35-31(36)39)45-18-13-22-7-9-24(10-8-22)37(41)42/h2-10,12,17,25-26,28-30,38H,11,13-15,18-21H2,1H3/t25?,26-,28-,29-,30-/m1/s1
SMILES: CCC1=CC=CC(=C1NC(=O)[C@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3)C
InChI: InChI=1S/C17H21NO4/c1-3-10-6-4-5-9(2)15(10)18-16(19)13-11-7-8-12(22-11)14(13)17(20)21/h4-6,11-14H,3,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+,13+,14+/m1/s1
SMILES: CC1([C@@H]([C@@H](C2=C(O1)C=CC(=C2O)/C=C/C(=O)N3CCOCC3)[NH+]4CCOCC4)O)C
InChI: InChI=1S/C22H30N2O6/c1-22(2)21(27)19(24-9-13-29-14-10-24)18-16(30-22)5-3-15(20(18)26)4-6-17(25)23-7-11-28-12-8-23/h3-6,19,21,26-27H,7-14H2,1-2H3/p+1/b6-4+/t19-,21-/m1/s1
SMILES: CCCC[C@H]1CCC[C@H]1C(=O)OC2=C(C=C(C=C2C(C)(C)C)OC)C(C)(C)C
InChI: InChI=1S/C25H40O3/c1-9-10-12-17-13-11-14-19(17)23(26)28-22-20(24(2,3)4)15-18(27-8)16-21(22)25(5,6)7/h15-17,19H,9-14H2,1-8H3/t17-,19+/m0/s1
SMILES: CC[Si](CC)(CC)O[C@]12C[C@H]1[C@@H]3[C@@H]([C@H](O[C@]2(O3)C)[C@H](C)/C=C(\C)/COC(=O)C(C)(C)C)C
InChI: InChI=1S/C26H46O5Si/c1-11-32(12-2,13-3)31-26-15-20(26)22-19(6)21(29-25(26,10)30-22)18(5)14-17(4)16-28-23(27)24(7,8)9/h14,18-22H,11-13,15-16H2,1-10H3/b17-14+/t18-,19-,20+,21-,22+,25+,26-/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)C5=CC=C(C=C5)C(=O)OC)CCCO
InChI: InChI=1S/C33H34N2O6S/c1-4-40-33-25(6-5-17-36)26(21-8-10-23(11-9-21)32(38)39-3)19-28(41-33)30(37)34-24-14-12-22(13-15-24)31-35-27-16-7-20(2)18-29(27)42-31/h7-16,18-19,25-26,33,36H,4-6,17H2,1-3H3,(H,34,37)/t25-,26-,33-/m1/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N=CN(C)C
InChI: InChI=1S/C18H23N5O5/c1-8-12(20-7-22(2)3)15(25)11-9(6-28-17(19)26)18(27-4)16-10(21-16)5-23(18)13(11)14(8)24/h7,9-10,16,21H,5-6H2,1-4H3,(H2,19,26)/t9-,10+,16+,18-/m1/s1
SMILES: C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OS(=O)(=O)O)C)C
InChI: InChI=1S/C30H48O5S/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)24-9-8-23-26(4,5)25(35-36(32,33)34)11-13-29(23)18-30(24,29)15-14-27(22,28)6/h16,20,22-25H,8-15,17-18H2,1-7H3,(H,32,33,34)/t20-,22-,23?,24+,25+,27-,28+,29-,30+/m1/s1
SMILES: CC(=O)OC[C@@]1([C@@H](CC[C@]2(C1CC[C@@]3([C@@H]2C/C=C/4\[C@@H](COC4=O)OC)CO3)C)OC(=O)C)C
InChI: InChI=1S/C25H36O8/c1-15(26)31-13-24(4)19-8-11-25(14-32-25)20(7-6-17-18(29-5)12-30-22(17)28)23(19,3)10-9-21(24)33-16(2)27/h6,18-21H,7-14H2,1-5H3/b17-6+/t18-,19?,20-,21-,23+,24+,25+/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)C1=CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI: InChI=1S/C18H32O2/c1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4/h9,13,15-16,19-20H,5-8,10-12H2,1-4H3/t13-,15+,16+,18-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NN=C(O2)C3=CC=C(C=C3)F
InChI: InChI=1S/C18H22FN3O2S/c1-11-5-3-4-6-15(11)20-16(23)12(2)25-18-22-21-17(24-18)13-7-9-14(19)10-8-13/h7-12,15H,3-6H2,1-2H3,(H,20,23)/t11-,12-,15-/m1/s1
SMILES: C[C@H](CC[C@@H](C(C)(C)O)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@H](C3=C)O)O)C
InChI: InChI=1S/C27H43FO3/c1-17(8-13-25(28)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21+,22-,23+,24-,25+,27-/m1/s1
SMILES: C[C@@H]1C[C@@]([C@@H](CN1C)C)(CCNCC2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3
InChI: InChI=1S/C25H36N2O2/c1-19-18-27(3)20(2)16-25(19,22-9-7-6-8-10-22)13-14-26-17-21-11-12-23(28-4)24(15-21)29-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3/t19-,20-,25-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C(C)(C)O
InChI: InChI=1S/C25H44O/c1-21(2)13-8-14-23(5)19(21)12-16-25(7)20(23)10-9-18-17(22(3,4)26)11-15-24(18,25)6/h17-20,26H,8-16H2,1-7H3/t17-,18-,19+,20-,23+,24-,25-/m1/s1
SMILES: CC1(C2=CC=CC3=C2N([C@]14C=C(C=C([C@H]4C(=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)CCCC3)C
InChI: InChI=1S/C38H35NO/c1-37(2)33-23-14-22-29-19-12-13-24-39(35(29)33)38(37)26-31(27-15-6-3-7-16-27)25-32(28-17-8-4-9-18-28)34(38)36(40)30-20-10-5-11-21-30/h3-11,14-18,20-23,25-26,34H,12-13,19,24H2,1-2H3/t34-,38-/m0/s1
SMILES: CC1=C2CCC(=O)N(C2=NC(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI: InChI=1S/C29H29N7O7/c1-14-18-11-12-21(37)35(27(18)31-15(2)30-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)26-32-34-36(33-26)28-24(40)22(38)23(39)25(43-28)29(41)42/h3-10,22-25,28,38-40H,11-13H2,1-2H3,(H,41,42)/t22-,23-,24+,25-,28+/m0/s1
SMILES: CC[C@@H]1[C@@](/C=C(/C(=O)[C@@H](C[C@@]([C@@H]([C@H](/C=C(/C(=O)O1)\C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C)(C)OC)C)\C)(C)O
InChI: InChI=1S/C32H53NO9/c1-13-25-31(8,37)16-20(4)26(35)21(5)17-32(9,38-12)28(18(2)14-19(3)29(36)41-25)42-30-27(40-23(7)34)24(33(10)11)15-22(6)39-30/h14,16,18,21-22,24-25,27-28,30,37H,13,15,17H2,1-12H3/b19-14+,20-16+/t18-,21+,22+,24-,25+,27+,28+,30-,31-,32+/m0/s1
SMILES: C1C[C@@H]([C@H]([C@@H]1CN2C=NC3=C(N=CN=C32)N)COCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C27H31N5O2/c28-26-25-27(30-18-29-26)32(19-31-25)13-22-11-12-23(16-33-14-20-7-3-1-4-8-20)24(22)17-34-15-21-9-5-2-6-10-21/h1-10,18-19,22-24H,11-17H2,(H2,28,29,30)/t22-,23+,24-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NCC5=CC=CC=C5)CN6CCOCC6
InChI: InChI=1S/C38H43N3O5/c1-27-35(25-41-17-19-44-20-18-41)45-37(46-36(27)31-15-13-29(26-42)14-16-31)34-12-6-11-33(22-34)32-10-5-9-30(21-32)24-40-38(43)39-23-28-7-3-2-4-8-28/h2-16,21-22,27,35-37,42H,17-20,23-26H2,1H3,(H2,39,40,43)/t27-,35+,36+,37+/m1/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC(F)(F)F)C(=O)CC3=CC=CC=C3)C(=O)NCCO
InChI: InChI=1S/C27H28F3IN2O7/c1-39-22-10-17(14-35)9-19(31)25(22)40-21-13-18(26(38)32-7-8-34)12-20(24(21)37)33(15-27(28,29)30)23(36)11-16-5-3-2-4-6-16/h2-6,9-10,13-14,20-21,24,34,37H,7-8,11-12,15H2,1H3,(H,32,38)/t20-,21+,24+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C32H22BrF6NO6/c1-12-5-22(41)26-21(27(12)42)11-19-17(24(26)20-9-15(33)10-23(46-2)28(20)43)3-4-18-25(19)30(45)40(29(18)44)16-7-13(31(34,35)36)6-14(8-16)32(37,38)39/h3,5-10,18-19,24-25,43H,4,11H2,1-2H3/t18-,19+,24+,25-/m0/s1
SMILES: C1C[C@H](NC1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC(=N3)C(=O)N)O)O
InChI: InChI=1S/C13H19N5O6/c14-10(21)11-16-5-18(17-11)12-9(20)8(19)7(24-12)4-23-13(22)6-2-1-3-15-6/h5-9,12,15,19-20H,1-4H2,(H2,14,21)/t6-,7+,8+,9+,12+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2OCC(C)(C)C)[S@@](=O)N[C@H](C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C26H43NO2S/c1-23(2,3)17-29-22-20(19-15-16-26(22,9)25(19,7)8)30(28)27-21(24(4,5)6)18-13-11-10-12-14-18/h10-14,19-22,27H,15-17H2,1-9H3/t19-,20-,21-,22-,26+,30-/m1/s1
SMILES: C1CC[C@H]([C@H](C1)NC(=O)C2=CC=C(C=C2)N3CCOCC3=O)NC(=O)C4=CC5=C(C=C4)C(=CN5)Cl
InChI: InChI=1S/C26H27ClN4O4/c27-20-14-28-23-13-17(7-10-19(20)23)26(34)30-22-4-2-1-3-21(22)29-25(33)16-5-8-18(9-6-16)31-11-12-35-15-24(31)32/h5-10,13-14,21-22,28H,1-4,11-12,15H2,(H,29,33)(H,30,34)/t21-,22+/m0/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=C(OC3=O)N)O)O)COP(=O)(O)O
InChI: InChI=1S/C11H15N4O8P/c12-11-14-9-6(10(18)23-11)13-3-15(9)5-1-4(7(16)8(5)17)2-22-24(19,20)21/h3-5,7-8,16-17H,1-2H2,(H2,12,14)(H2,19,20,21)/t4-,5-,7-,8+/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)[C@@H](CC#N)CC(=O)O)C2=CC=CC=C2
InChI: InChI=1S/C16H16N2O5/c1-10-14(11-5-3-2-4-6-11)23-16(22)18(10)15(21)12(7-8-17)9-13(19)20/h2-6,10,12,14H,7,9H2,1H3,(H,19,20)/t10-,12-,14-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCC(C(=O)OC)C(=O)OC)[C@]4(C2=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O
InChI: InChI=1S/C52H47N3O12/c1-31(33-15-7-4-8-16-33)53-51(63)54-40-27-22-32(14-13-21-38(47(59)64-2)48(60)65-3)30-39(40)52(50(54)62)41(46(57)58)43-49(61)67-44(35-19-11-6-12-20-35)42(34-17-9-5-10-18-34)55(43)45(52)36-23-25-37(26-24-36)66-29-28-56/h4-12,15-20,22-27,30-31,38,41-45,56H,21,28-29H2,1-3H3,(H,53,63)(H,57,58)/t31-,41+,42+,43+,44-,45-,52+/m1/s1
SMILES: C1C[C@@H]2[C@H](CC[C@H]3[C@H]2CCC3=O)[C@@H]4[C@H]1C[C@H](CC4)O
InChI: InChI=1S/C17H26O2/c18-11-2-4-12-10(9-11)1-3-14-13(12)5-6-16-15(14)7-8-17(16)19/h10-16,18H,1-9H2/t10-,11+,12+,13-,14-,15+,16+/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N(C)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=CC=C4C=CC(=O)OCC(F)(F)F)OC(O3)(C5CC5)C6CC6
InChI: InChI=1S/C45H53F3N2O11/c1-43(2,3)60-38(53)21-19-32(25-51)49-40(54)34(22-27-10-6-5-7-11-27)50(4)41(55)29-23-35(39-36(24-29)59-45(61-39,30-15-16-30)31-17-18-31)58-42(56)33-13-9-8-12-28(33)14-20-37(52)57-26-44(46,47)48/h5-14,20,24,30-32,34-36,39,51H,15-19,21-23,25-26H2,1-4H3,(H,49,54)/t32-,34+,35+,36+,39-/m0/s1
SMILES: CC[C@H](C)COC(=O)O[C@@H]1CC[C@@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@@H](C)CCCC(C)C)C)C
InChI: InChI=1S/C33H56O3/c1-8-23(4)21-35-31(34)36-26-16-18-32(6)25(20-26)12-13-27-29-15-14-28(24(5)11-9-10-22(2)3)33(29,7)19-17-30(27)32/h12,22-24,26-30H,8-11,13-21H2,1-7H3/t23-,24-,26+,27-,28+,29+,30+,32-,33-/m0/s1
SMILES: CCC1=CC=CC=C1NC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C17H19NO3/c1-2-10-5-3-4-6-13(10)18-16(19)14-11-7-8-12(9-11)15(14)17(20)21/h3-8,11-12,14-15H,2,9H2,1H3,(H,18,19)(H,20,21)/p-1/t11-,12+,14-,15+/m1/s1
SMILES: C[C@H](CCC(=O)N1C[C@@H](C[C@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)O)[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CCC8[C@@]7(CC[C@H](C8)OC)C)C
InChI: InChI=1S/C51H69NO6/c1-34(45-23-24-46-44-22-17-38-30-43(57-6)26-28-49(38,2)47(44)27-29-50(45,46)3)12-25-48(54)52-32-40(53)31-39(52)33-58-51(35-10-8-7-9-11-35,36-13-18-41(55-4)19-14-36)37-15-20-42(56-5)21-16-37/h7-11,13-16,18-21,34,38-40,43-47,53H,12,17,22-33H2,1-6H3/t34-,38?,39+,40-,43-,44+,45-,46+,47+,49+,50-/m1/s1
SMILES: CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@]3(C[C@@](C2(C)C)(CC1)C)C)O)C
InChI: InChI=1S/C22H36O/c1-15-8-11-21(6)14-22(7)16(2)18(23)10-13-20(22,5)12-9-17(15)19(21,3)4/h18,23H,2,8-14H2,1,3-7H3/t18-,20+,21-,22+/m0/s1
SMILES: CCCCC(=O)O[C@H]1C[C@@H]2[C@](CC[C@H]3[C@]2(CO[C@H](O3)OC)C)([C@@H]4[C@@]1(OC5=C([C@@H]4O)C(=O)OC(=C5)C6=CN=CC=C6)C)C
InChI: InChI=1S/C32H41NO9/c1-6-7-10-24(34)40-23-15-21-30(2,12-11-22-31(21,3)17-38-29(37-5)41-22)27-26(35)25-20(42-32(23,27)4)14-19(39-28(25)36)18-9-8-13-33-16-18/h8-9,13-14,16,21-23,26-27,29,35H,6-7,10-12,15,17H2,1-5H3/t21-,22+,23+,26+,27-,29-,30+,31+,32-/m1/s1
SMILES: C[C@H](CCNC(=O)OC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C27H47NO4/c1-16(2)32-25(31)28-13-10-17(3)20-6-7-21-24-22(9-12-27(20,21)5)26(4)11-8-19(29)14-18(26)15-23(24)30/h16-24,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](C=C(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C42H53NO16/c1-19(2)16-23(43-36(51)58-38(5,6)7)27(46)35(50)54-29-20(3)26-28(47)31(48)40(10)24(45)17-25-41(18-53-25,57-21(4)44)30(40)33(55-34(49)22-14-12-11-13-15-22)42(39(26,8)9)32(29)56-37(52)59-42/h11-16,23-25,27-30,32-33,45-47H,17-18H2,1-10H3,(H,43,51)/t23-,24-,25+,27+,28+,29+,30?,32-,33-,40+,41-,42+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C)Cl)Cl)C
InChI: InChI=1S/C22H22Cl2N4O5/c1-10-7-12(8-11(2)16(10)29)15-13-5-6-27-19(32)26(4)20(33)28(27)14(13)9-21(23)17(30)25(3)18(31)22(15,21)24/h5,7-8,14-15,29H,6,9H2,1-4H3/t14-,15+,21-,22+/m1/s1
SMILES: C1=CC=C2C(=C1)C3=NC4=CC=CC=C4S[C@@H]([C@@H]3C2=O)C5=C(C(=CC=C5)Cl)Cl
InChI: InChI=1S/C22H13Cl2NOS/c23-15-9-5-8-14(19(15)24)22-18-20(12-6-1-2-7-13(12)21(18)26)25-16-10-3-4-11-17(16)27-22/h1-11,18,22H/t18-,22+/m0/s1
SMILES: C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCCC(=O)C4=CC=C(C=C4)F)C)C=C(C=C3)O
InChI: InChI=1S/C24H28FNO2/c1-16-22-14-18-7-10-20(27)15-21(18)24(16,2)11-13-26(22)12-3-4-23(28)17-5-8-19(25)9-6-17/h5-10,15-16,22,27H,3-4,11-14H2,1-2H3/t16-,22+,24+/m0/s1
SMILES: CC1=CO[C@]2([C@@H]1[C@@H](O2)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H26O3Si/c1-13-12-19-18(21-22(5,6)17(2,3)4)15(13)16(20-18)14-10-8-7-9-11-14/h7-12,15-16H,1-6H3/t15-,16-,18-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@@H]3C(=O)CCC=C3NC4=CC=CC=C4S2)OC
InChI: InChI=1S/C21H21NO3S/c1-24-17-11-10-13(12-18(17)25-2)21-20-15(7-5-8-16(20)23)22-14-6-3-4-9-19(14)26-21/h3-4,6-7,9-12,20-22H,5,8H2,1-2H3/t20-,21+/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)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CSC8=CC=CC=C8OC
InChI: InChI=1S/C44H50N2O5S/c1-28-39(27-52-40-9-4-3-8-38(40)49-2)50-42(51-41(28)35-12-10-29(26-47)11-13-35)36-16-14-34(15-17-36)37-7-5-6-30(21-37)25-45-43(48)46-44-22-31-18-32(23-44)20-33(19-31)24-44/h3-17,21,28,31-33,39,41-42,47H,18-20,22-27H2,1-2H3,(H2,45,46,48)/t28-,31?,32?,33?,39+,41+,42+,44?/m0/s1
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C#N
InChI: InChI=1S/C9H11N3O5/c10-1-4-8(16)12(3-11-4)9-7(15)6(14)5(2-13)17-9/h3,5-7,9,13-16H,2H2/t5-,6-,7-,9-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C=C7)OC)O)C(=O)N(C5=O)CCC(=O)O
InChI: InChI=1S/C37H35N3O8/c1-20-8-11-23(12-9-20)38-40-34(45)27-19-26-24(13-14-25-31(26)35(46)39(33(25)44)17-16-30(42)43)32(21-10-15-29(48-2)28(41)18-21)37(27,36(40)47)22-6-4-3-5-7-22/h3-13,15,18,25-27,31-32,38,41H,14,16-17,19H2,1-2H3,(H,42,43)/t25-,26+,27-,31-,32-,37+/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)N(CC8=CC=C(C=C8)F)C(=O)C9=CC=C(C=C9)C#N
InChI: InChI=1S/C61H60FN3O7/c1-2-35-69-61-57(65(40-43-21-27-49(62)28-22-43)60(68)47-23-19-42(39-63)20-24-47)38-55(64-70-41-44-13-5-3-6-14-44)53-36-48(17-9-11-33-66)52(18-10-12-34-67)58(59(53)61)54-37-51(31-32-56(54)72-61)71-50-29-25-46(26-30-50)45-15-7-4-8-16-45/h2-8,13-16,19-32,36-37,48,52,57-59,66-67H,1,9-12,17-18,33-35,38,40-41H2/t48-,52+,57-,58+,59+,61+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=C(C=C(C=C4)F)F)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H17F2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)19-11-10-15(28)12-18(19)29)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: CC(=O)O[C@@H]1C=C[C@@H]([C@H](O[C@H]1CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C22H44O6Si2/c1-16(23)27-18-13-12-17(24)19(14-25-29(8,9)21(2,3)4)28-20(18)15-26-30(10,11)22(5,6)7/h12-13,17-20,24H,14-15H2,1-11H3/t17-,18+,19+,20-/m0/s1
SMILES: C/C(=C/C(=O)O)/C=C/[C@]1(C2=CC=CC=C2C(=O)C[C@]1(C)C#C)O
InChI: InChI=1S/C19H18O4/c1-4-18(3)12-16(20)14-7-5-6-8-15(14)19(18,23)10-9-13(2)11-17(21)22/h1,5-11,23H,12H2,2-3H3,(H,21,22)/b10-9+,13-11-/t18-,19+/m0/s1
SMILES: COC1=CC=CC(=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)N)O
InChI: InChI=1S/C29H29N3O5/c1-35-23-14-8-13-22(17-23)29(20-9-4-2-5-10-20,21-11-6-3-7-12-21)36-19-25-24(33)18-27(37-25)32-16-15-26(30)31-28(32)34/h2-17,24-25,27,33H,18-19H2,1H3,(H2,30,31,34)/t24-,25+,27+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C3[C@@H](CCC3=O)C4=CC=CC=C4
InChI: InChI=1S/C22H28O3/c1-21(2)15-11-12-22(21,3)18(13-15)25-20(24)19-16(9-10-17(19)23)14-7-5-4-6-8-14/h4-8,15-16,18-19H,9-13H2,1-3H3/t15-,16+,18-,19?,22+/m1/s1
SMILES: CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC=CC=C3N=C=S
InChI: InChI=1S/C20H27N3OS/c1-22(18-10-4-5-11-19(18)23-12-6-7-13-23)20(24)14-16-8-2-3-9-17(16)21-15-25/h2-3,8-9,18-19H,4-7,10-14H2,1H3/t18-,19-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2C(=O)C4=CC=CC=C4OC)O
InChI: InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3/t23-,25+,27-/m1/s1
SMILES: CCC(CC)(CC[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI: InChI=1S/C28H44O3/c1-6-28(31,7-2)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(29)18-26(30)20(22)4/h10-12,19,23,25-26,29-31H,4,6-9,13-18H2,1-3,5H3/b21-10+,22-11-/t19-,23+,25-,26-,27+/m0/s1
SMILES: C1=CC(=CC=C1C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)[123I]
InChI: InChI=1S/C13H16INO6/c14-7-3-1-6(2-4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t8-,9-,10-,11-,13+/m1/s1/i14-4
SMILES: C1[C@H]([C@H]([C@@H]2[C@]1(O2)S(=O)(=O)C3=CC=CC=C3)O)O
InChI: InChI=1S/C11H12O5S/c12-8-6-11(10(16-11)9(8)13)17(14,15)7-4-2-1-3-5-7/h1-5,8-10,12-13H,6H2/t8-,9-,10-,11-/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@@H]4C(=CCN5N4C(=O)N(C5=O)C6=CC=CC=C6)[C@@H]2C7=C(C=C(C=C7OC)O)OC)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C39H33Cl2N5O8/c1-52-25-12-9-21(10-13-25)39-27(35(48)45(36(39)49)42-29-14-11-22(40)17-28(29)41)20-30-26(34(39)33-31(53-2)18-24(47)19-32(33)54-3)15-16-43-37(50)44(38(51)46(30)43)23-7-5-4-6-8-23/h4-15,17-19,27,30,34,42,47H,16,20H2,1-3H3/t27-,30+,34+,39+/m0/s1
SMILES: C1CC=C2[C@@H](C1)[C@@H](C(C(C2=N)C#N)(C#N)C#N)C3=CC=C(C=C3)Br
InChI: InChI=1S/C19H15BrN4/c20-13-7-5-12(6-8-13)17-14-3-1-2-4-15(14)18(24)16(9-21)19(17,10-22)11-23/h4-8,14,16-17,24H,1-3H2/t14-,16?,17+/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=CC4=C3OCOC4)Cl
InChI: InChI=1S/C20H23ClN2O6/c1-12-4-2-3-5-20(12)18(25)23(19(26)22-20)8-16(24)28-10-14-7-15(21)6-13-9-27-11-29-17(13)14/h6-7,12H,2-5,8-11H2,1H3,(H,22,26)/t12-,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#CBr)OC)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C22H27BrO2/c1-21-10-8-18-17-7-5-16(24-2)14-15(17)4-6-19(18)20(21)9-11-22(21,25-3)12-13-23/h5,7,14,18-20H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22?/m1/s1
SMILES: CC(C)[Si]1(O[C@@H]2CCC[C@@]23[C@H]([C@H]([C@@H](S3)N4C=CC(=NC4=O)NC(=O)C)[Se]C5=CC=CC=C5)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C32H49N3O5SSeSi2/c1-20(2)43(21(3)4)38-26-16-13-18-32(26)29(39-44(40-43,22(5)6)23(7)8)28(42-25-14-11-10-12-15-25)30(41-32)35-19-17-27(33-24(9)36)34-31(35)37/h10-12,14-15,17,19-23,26,28-30H,13,16,18H2,1-9H3,(H,33,34,36,37)/t26-,28-,29+,30-,32+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCC[NH+]2CN3C(=O)OC(=N3)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H22FN3O2/c19-15-9-7-14(8-10-15)17-20-22(18(23)24-17)12-21-11-3-5-13-4-1-2-6-16(13)21/h7-10,13,16H,1-6,11-12H2/p+1/t13-,16+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSCC2=CC(=C(C=C2)OC(F)F)OC
InChI: InChI=1S/C19H27F2NO3S/c1-12-5-4-6-15(13(12)2)22-18(23)11-26-10-14-7-8-16(25-19(20)21)17(9-14)24-3/h7-9,12-13,15,19H,4-6,10-11H2,1-3H3,(H,22,23)/t12-,13-,15+/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)N3[C@@H]4[C@@H](COC5=CC=CC=C45)CO3)C=C2
InChI: InChI=1S/C20H21NO5/c1-24-20(23)17-12-7-6-11(8-12)16(17)19(22)21-18-13(10-26-21)9-25-15-5-3-2-4-14(15)18/h2-7,11-13,16-18H,8-10H2,1H3/t11-,12+,13-,16-,17+,18+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](CCO[C@@H]2CNC(=O)C3=CC=C(C=C3)Cl)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H](CC5CCCCC5)C(=O)O)O)O)O)O
InChI: InChI=1S/C34H50ClNO15/c1-16-24(38)26(40)27(41)33(47-16)51-29-20(11-12-46-22(29)14-36-31(43)18-7-9-19(35)10-8-18)49-34-28(42)30(25(39)23(15-37)50-34)48-21(32(44)45)13-17-5-3-2-4-6-17/h7-10,16-17,20-30,33-34,37-42H,2-6,11-15H2,1H3,(H,36,43)(H,44,45)/t16-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,33-,34+/m0/s1
SMILES: C[C@@H]1C[C@]([C@@H](C=C1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)/C=C/CCCCCO[Si](C)(C)C(C)(C)C)(C(=O)OC)OC(=O)COCC4=CC=CC=C4
InChI: InChI=1S/C48H68O7Si2/c1-38-34-48(45(50)51-8,55-44(49)37-52-35-39-25-17-14-18-26-39)41(27-19-12-11-13-24-32-53-56(9,10)46(2,3)4)33-40(38)36-54-57(47(5,6)7,42-28-20-15-21-29-42)43-30-22-16-23-31-43/h14-23,25-31,33,38,41H,11-13,24,32,34-37H2,1-10H3/b27-19+/t38-,41-,48+/m1/s1
SMILES: CC1=CC=C(C=C1)N(C)C(=O)[C@@H]2[C@H]([C@@H]([C@H](C(O2)N=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H24N4O8/c1-10-6-8-14(9-7-10)24(5)20(28)18-16(30-12(3)26)15(29-11(2)25)17(31-13(4)27)19(32-18)22-23-21/h6-9,15-19H,1-5H3/t15-,16-,17+,18-,19?/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(C6=CC=CC=C56)O)C(=O)N(C4=O)C7=CC(=CC=C7)[N+](=O)[O-])C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C37H27ClFN3O7/c1-37-27(34(45)41(36(37)47)19-9-13-29(39)28(38)16-19)17-26-24(32(37)23-12-14-30(43)22-8-3-2-7-21(22)23)10-11-25-31(26)35(46)40(33(25)44)18-5-4-6-20(15-18)42(48)49/h2-10,12-16,25-27,31-32,43H,11,17H2,1H3/t25-,26+,27-,31-,32-,37+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@]14CC[C@]2([C@H](C4)O)O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C21H28O3/c1-19-8-7-16-15-5-4-14(24-2)11-13(15)3-6-17(16)20(19)9-10-21(19,23)18(22)12-20/h4-5,11,16-18,22-23H,3,6-10,12H2,1-2H3/t16-,17-,18+,19+,20+,21-/m1/s1
SMILES: COCC1=CC2=C(O1)[C@H]3[C@@]([C@H]2CCOS(=O)(=O)C)(C[C@@H](N3C4=CC=CC=C4)C5=CC=CC=C5)COS(=O)(=O)C
InChI: InChI=1S/C28H33NO8S2/c1-34-18-22-16-23-24(14-15-35-38(2,30)31)28(19-36-39(3,32)33)17-25(20-10-6-4-7-11-20)29(27(28)26(23)37-22)21-12-8-5-9-13-21/h4-13,16,24-25,27H,14-15,17-19H2,1-3H3/t24-,25+,27-,28-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCCF)/C3=CSC(=N3)N)C(=O)O)CSC4=NC(=NC(=C4)N)N
InChI: InChI=1S/C19H20FN9O5S3/c20-1-2-34-28-11(8-6-37-19(23)24-8)14(30)27-12-15(31)29-13(17(32)33)7(5-36-16(12)29)4-35-10-3-9(21)25-18(22)26-10/h3,6,12,16H,1-2,4-5H2,(H2,23,24)(H,27,30)(H,32,33)(H4,21,22,25,26)/b28-11-/t12-,16-/m1/s1