EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=CS3)C#N
InChI: InChI=1S/C16H18N4O3S/c1-10-4-2-3-6-16(10)14(22)20(15(23)19-16)9-12(21)18-13-11(8-17)5-7-24-13/h5,7,10H,2-4,6,9H2,1H3,(H,18,21)(H,19,23)/t10-,16-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3CC([C@H]([C@@H]([C@H]3O)O)O)CO
InChI: InChI=1S/C19H35NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h5-30H,2-4H2,1H3/t5-,6?,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19-/m1/s1
SMILES: COCC1=CN(N=N1)C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N4CCC(CC4)C(=O)N
InChI: InChI=1S/C19H30N6O3/c1-28-12-15-9-25(22-21-15)10-16-8-14-4-7-24(16)11-17(14)19(27)23-5-2-13(3-6-23)18(20)26/h9,13-14,16-17H,2-8,10-12H2,1H3,(H2,20,26)/t14-,16+,17-/m0/s1
SMILES: CCC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4CC[C@H](C[C@H]4C3=O)C
InChI: InChI=1S/C24H26N2O3/c1-3-16-6-4-5-7-21(16)25-22(27)17-9-11-18(12-10-17)26-23(28)19-13-8-15(2)14-20(19)24(26)29/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3,(H,25,27)/t15-,19-,20-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H](C2=O)[C@H](C3=CC=CO3)O
InChI: InChI=1S/C15H20O3/c1-14(2)9-6-7-15(14,3)13(17)11(9)12(16)10-5-4-8-18-10/h4-5,8-9,11-12,16H,6-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
SMILES: CC(C)(C)OC(=O)N1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=CS3
InChI: InChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-7-6-13-14(9-22)18(25)21(11-23,12-24)17(15(13)10-26)16-5-4-8-29-16/h4-6,8,14-15,17,25H,7,10H2,1-3H3/t14?,15-,17-/m1/s1
SMILES: C[C@@H](C(=O)NNC(=O)C1=CC=CC=C1)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23N3O6/c1-13(18(26)22-23-19(27)14-7-3-2-4-8-14)30-17(25)11-12-24-20(28)15-9-5-6-10-16(15)21(24)29/h2-8,13,15-16H,9-12H2,1H3,(H,22,26)(H,23,27)/t13-,15-,16+/m0/s1
SMILES: C[C@@H]1[C@@H]2C3[C@@H](OC=C4[C@]3([C@H](O1)C5=C2C(=O)[C@@H]6[C@H]([C@@H]5O)O6)C(=O)[C@@H]7[C@H]([C@@H]4O)O7)C
InChI: InChI=1S/C20H20O8/c1-4-7-8-9(13(23)16-15(27-16)12(8)22)19(26-4)20-6(3-25-5(2)10(7)20)11(21)14-17(28-14)18(20)24/h3-5,7,10-11,13-17,19,21,23H,1-2H3/t4-,5+,7+,10?,11-,13-,14+,15-,16+,17+,19-,20-/m1/s1
SMILES: C([C@H]1[C@@H]([C@H]([C@@H](C(O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4+,5-,6+,7+,8-,9-,10+,11?,12+/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)N2C(=O)[C@@H]3C(=NN[C@]3(C2=O)C)C(=O)OC)C
InChI: InChI=1S/C17H19N3O4/c1-8-6-9(2)13(10(3)7-8)20-14(21)11-12(15(22)24-5)18-19-17(11,4)16(20)23/h6-7,11,19H,1-5H3/t11-,17+/m0/s1
SMILES: CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCC[C@H]2[C@H](OC(O2)(C)C)CCCCCC(CC3=CC(OC3=O)C)O)O)O
InChI: InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-16-20-31(40)33-24-25-34(44-33)32(41)21-18-23-36-35(45-38(3,4)46-36)22-17-14-15-19-30(39)27-29-26-28(2)43-37(29)42/h26,28,30-36,39-41H,5-25,27H2,1-4H3/t28?,30?,31-,32-,33-,34-,35+,36-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC3=C(C(=C2)OC)OCCO3
InChI: InChI=1S/C19H27N3O4S/c1-11-5-4-6-14(12(11)2)20-19(27)22-21-18(23)13-9-15(24-3)17-16(10-13)25-7-8-26-17/h9-12,14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,27)/t11-,12-,14-/m1/s1
SMILES: CCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)C
InChI: InChI=1S/C27H26N2O4/c1-3-17-32-22-15-13-20(14-16-22)28-26(30)23-24(19-11-9-18(2)10-12-19)29(33-25(23)27(28)31)21-7-5-4-6-8-21/h4-16,23-25H,3,17H2,1-2H3/t23-,24-,25-/m0/s1
SMILES: C1=CC=C(C=C1)C2([C@H]3[C@]2(C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=CC=C6
InChI: InChI=1S/C29H19Cl2NO2/c30-22-13-11-21(12-14-22)29-25(26(33)32(27(29)34)24-17-15-23(31)16-18-24)28(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25H/t25-,29-/m0/s1
SMILES: C1C[C@@H]2[C@@]3(CC4=C(N2C1)C=CC(=C4)[N+](=O)[O-])C(=O)NN(C3=O)C5=CC=CC=C5
InChI: InChI=1S/C20H18N4O4/c25-18-20(19(26)23(21-18)14-5-2-1-3-6-14)12-13-11-15(24(27)28)8-9-16(13)22-10-4-7-17(20)22/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,21,25)/t17-,20+/m1/s1
SMILES: C[C@H]1C[C@@]2(CC3(C[C@H]([C@H]1O)C2=O)OCCO3)S(=O)C4=CC=CC=C4
InChI: InChI=1S/C18H22O5S/c1-12-9-17(24(21)13-5-3-2-4-6-13)11-18(22-7-8-23-18)10-14(15(12)19)16(17)20/h2-6,12,14-15,19H,7-11H2,1H3/t12-,14+,15-,17-,24?/m0/s1
SMILES: C[C@@H]1[C@H]2C(=C[C@]3(C(=O)[C@@](C(=O)N3C4=CC(=O)C=C([C@@]24O)[C@H]1O[C@H]5CC[C@H]([C@H](O5)C)O)(C)O)C(C)OC(=O)C)C
InChI: InChI=1S/C28H35NO10/c1-12-11-27(15(4)38-16(5)30)24(33)26(6,35)25(34)29(27)20-10-17(31)9-18-23(13(2)22(12)28(18,20)36)39-21-8-7-19(32)14(3)37-21/h9-11,13-15,19,21-23,32,35-36H,7-8H2,1-6H3/t13-,14-,15?,19-,21+,22-,23+,26-,27-,28+/m1/s1
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@H]4[C@@]3(CC[NH2+]4)C)C
InChI: InChI=1S/C25H45N/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4/h17-23,26H,6-16H2,1-5H3/p+1/t18-,19-,20-,21+,22+,23-,24+,25+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C20H28N2O6S/c1-15-4-2-3-5-18(15)21-19(23)14-28-20(24)16-6-8-17(9-7-16)29(25,26)22-10-12-27-13-11-22/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,23)/t15-,18-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)CSC2=C(C=CC=N2)C(=O)O)C(C)C
InChI: InChI=1S/C18H25NO4S/c1-11(2)13-7-6-12(3)9-15(13)23-16(20)10-24-17-14(18(21)22)5-4-8-19-17/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,21,22)/t12-,13+,15+/m0/s1
SMILES: CCOC(=O)[C@H]1[C@H](N=C(NC1=O)N2CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H28N4O3/c1-2-31-23(30)20-21(19-11-7-4-8-12-19)25-24(26-22(20)29)28-15-13-27(14-16-28)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,25,26,29)/t20-,21+/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC3=NC4=CC=CC=C4O3
InChI: InChI=1S/C19H21N3O5/c1-12-6-4-5-9-19(12)17(24)22(18(25)21-19)10-16(23)26-11-15-20-13-7-2-3-8-14(13)27-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,21,25)/t12-,19-/m0/s1
SMILES: CC1=C(C[C@H]2[C@@H](C1)OC(=O)C2=C)[C@@H](C)CCC(=O)OC
InChI: InChI=1S/C16H22O4/c1-9(5-6-15(17)19-4)12-8-13-11(3)16(18)20-14(13)7-10(12)2/h9,13-14H,3,5-8H2,1-2,4H3/t9-,13+,14+/m0/s1
SMILES: CC[C@H](C)N(CC1=CC=C(C=C1)OS(=O)(=O)CC)C(=O)[C@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C23H29NO4S/c1-4-17(3)24(23(25)22-15-21(22)19-9-7-6-8-10-19)16-18-11-13-20(14-12-18)28-29(26,27)5-2/h6-14,17,21-22H,4-5,15-16H2,1-3H3/t17-,21-,22-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2[C@@H]3C[C@H](N2CC4=CC=CC=C4)C=C3)C(C)(C)C5=CC=CC=C5
InChI: InChI=1S/C30H37NO2/c1-21-14-17-26(30(2,3)24-12-8-5-9-13-24)27(18-21)33-29(32)28-23-15-16-25(19-23)31(28)20-22-10-6-4-7-11-22/h4-13,15-16,21,23,25-28H,14,17-20H2,1-3H3/t21-,23+,25-,26-,27-,28+/m1/s1
SMILES: CCOC1=NN(C(=N1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=C(C=C3)NC(=O)[C@@H]4C[C@H]4C5=CC=CC=C5
InChI: InChI=1S/C27H23F3N4O2/c1-2-36-26-32-24(18-9-6-10-19(15-18)27(28,29)30)34(33-26)21-13-11-20(12-14-21)31-25(35)23-16-22(23)17-7-4-3-5-8-17/h3-15,22-23H,2,16H2,1H3,(H,31,35)/t22-,23+/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)N(C)CC(=O)NC3CC3
InChI: InChI=1S/C19H28N4O6/c1-12-5-3-4-8-19(12)17(27)23(18(28)21-19)10-16(26)29-11-15(25)22(2)9-14(24)20-13-6-7-13/h12-13H,3-11H2,1-2H3,(H,20,24)(H,21,28)/t12-,19-/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2C[NH+](CC3)C)C(=O)C4=CC=CO4
InChI: InChI=1S/C18H20N2O2/c1-12-5-6-15-13(10-12)14-11-19(2)8-7-16(14)20(15)18(21)17-4-3-9-22-17/h3-6,9-10,14,16H,7-8,11H2,1-2H3/p+1/t14-,16+/m1/s1
SMILES: CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)C3(C4=CC=CC=C4C2(C5=CC=CC=C53)Br)Br
InChI: InChI=1S/C23H19Br2NO4/c1-11(2)18(21(29)30)26-19(27)16-17(20(26)28)23(25)13-8-4-3-7-12(13)22(16,24)14-9-5-6-10-15(14)23/h3-11,16-18H,1-2H3,(H,29,30)/t16-,17-,18+,22?,23?/m0/s1
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)N=[N+]=[N-]
InChI: InChI=1S/C18H15N9O4/c19-14-12-15(22-6-21-14)27(7-23-12)18-13(28)11(24-25-20)10(31-18)5-26-16(29)8-3-1-2-4-9(8)17(26)30/h1-4,6-7,10-11,13,18,28H,5H2,(H2,19,21,22)/t10-,11-,13+,18-/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)N(C)CC(=O)N3CCOCC3
InChI: InChI=1S/C18H28N4O5/c1-13-5-3-4-6-18(13)16(25)22(17(26)19-18)12-14(23)20(2)11-15(24)21-7-9-27-10-8-21/h13H,3-12H2,1-2H3,(H,19,26)/t13-,18+/m1/s1
SMILES: COC1=C(C=C(C=C1)Br)[C@@H]2[C@]3([C@@]2(C(N=C3N)(OC)OC)C#N)C#N
InChI: InChI=1S/C16H15BrN4O3/c1-22-11-5-4-9(17)6-10(11)12-14(7-18)13(20)21-16(23-2,24-3)15(12,14)8-19/h4-6,12H,1-3H3,(H2,20,21)/t12-,14-,15-/m1/s1
SMILES: CC1=CC2=NN(N=C2C=C1C)[C@H]3C[C@H]4C(=O)N[C@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)O
InChI: InChI=1S/C31H42N6O6/c1-18-13-23-24(14-19(18)2)35-37(34-23)21-15-25-26(38)33-31(28(40)41)16-20(31)11-9-7-6-8-10-12-22(27(39)36(25)17-21)32-29(42)43-30(3,4)5/h9,11,13-14,20-22,25H,6-8,10,12,15-17H2,1-5H3,(H,32,42)(H,33,38)(H,40,41)/b11-9-/t20-,21+,22+,25+,31+/m1/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)C(=O)[O-]
InChI: InChI=1S/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/p-1/t8-,10-,13+/m0/s1
SMILES: CC1=C(C=CC(=C1)Cl)O[C@H]2[C@H](N(C2=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C24H21ClN2O6/c1-14-11-16(25)8-10-19(14)33-23-22(15-7-9-20(31-2)21(12-15)32-3)26(24(23)28)17-5-4-6-18(13-17)27(29)30/h4-13,22-23H,1-3H3/t22-,23+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3[N+](=O)[O-])C(=O)[O-]
InChI: InChI=1S/C13H12N2O4/c16-13(17)12-9-4-1-3-7(9)8-5-2-6-10(15(18)19)11(8)14-12/h1-3,5-7,9,12,14H,4H2,(H,16,17)/p-1/t7-,9-,12-/m1/s1
SMILES: C[C@@H](CC(=O)C[C@@H]1CCCC2(O1)CC[C@]3(O2)[C@@](CC[C@@H](O3)CCOCC4=CC=C(C=C4)OC)(C)O)[C@@H]([C@@H]([C@@H](COCC5=CC=CC=C5)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C51H84O11Si2/c1-37(45(53)46(61-64(12,13)48(5,6)7)44(60-63(10,11)47(2,3)4)36-57-35-38-18-15-14-16-19-38)32-40(52)33-43-20-17-27-50(58-43)29-30-51(62-50)49(8,54)28-25-42(59-51)26-31-56-34-39-21-23-41(55-9)24-22-39/h14-16,18-19,21-24,37,42-46,53-54H,17,20,25-36H2,1-13H3/t37-,42+,43-,44+,45-,46+,49-,50?,51-/m0/s1
SMILES: C[C@H]1CC[C@H]([C@@H]2[C@@]1(CC3=C(C(=O)O[C@@]3(C2)O)C)C)OC(=O)C
InChI: InChI=1S/C17H24O5/c1-9-5-6-14(21-11(3)18)13-8-17(20)12(7-16(9,13)4)10(2)15(19)22-17/h9,13-14,20H,5-8H2,1-4H3/t9-,13+,14+,16+,17+/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)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=NN=C(S6)C
InChI: InChI=1S/C36H30F5N3O4S2/c1-18-26(17-49-36-44-43-19(2)50-36)47-35(48-33(18)22-11-9-20(16-45)10-12-22)25-8-4-7-24(14-25)23-6-3-5-21(13-23)15-42-34(46)27-28(37)30(39)32(41)31(40)29(27)38/h3-14,18,26,33,35,45H,15-17H2,1-2H3,(H,42,46)/t18-,26+,33+,35+/m0/s1
SMILES: C1C[C@@H]2CN3CCC4=CC=CC=C4[C@@H]3C[C@@H]2N(C1)S(=O)(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C22H25ClN2O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15H2/t17-,21+,22+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H](C=CO2)O)OCC3=CC=CC=C3
InChI: InChI=1S/C20H22O4/c21-18-11-12-23-19(15-22-13-16-7-3-1-4-8-16)20(18)24-14-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2/t18-,19-,20+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3CC=C2C1)CC=C4C(=O)C5=CC=CC=C5)C)C
InChI: InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22-,23+,24+,27-,28-/m0/s1
SMILES: CCOC(=O)[C@H](C)[C@@H]1[C@H](C(=O)N1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H31NO4Si/c1-9-20-15(19)10(2)13-12(14(18)17-13)11(3)21-22(7,8)16(4,5)6/h10-13H,9H2,1-8H3,(H,17,18)/t10-,11-,12-,13-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)[C@@H]2[C@H](NC(=S)NC2=C)C3=C(C(=CC(=C3)Cl)OC)OCC=C)C
InChI: InChI=1S/C24H26ClN3O3S/c1-6-9-31-22-18(11-16(25)12-19(22)30-5)21-20(15(4)26-24(32)28-21)23(29)27-17-8-7-13(2)14(3)10-17/h6-8,10-12,20-21H,1,4,9H2,2-3,5H3,(H,27,29)(H2,26,28,32)/t20-,21+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC9=CC=CC=C9C=C8)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C67H80N2O7/c1-3-5-6-7-8-9-10-11-15-35-64(72)69(47-54-32-24-31-51-28-18-19-33-57(51)54)63-46-61(68-74-48-49-25-13-12-14-26-49)59-44-53(30-20-22-40-70)58(34-21-23-41-71)65-60-45-56(75-55-37-36-50-27-16-17-29-52(50)43-55)38-39-62(60)76-67(63,66(59)65)73-42-4-2/h4,12-14,16-19,24-29,31-33,36-39,43-45,53,58,63,65-66,70-71H,2-3,5-11,15,20-23,30,34-35,40-42,46-48H2,1H3/t53-,58+,63-,65+,66+,67+/m0/s1
SMILES: C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N
InChI: InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/t5-,8+/m1/s1
SMILES: C[C@@H]1C[C@@]2([C@H](CCC2=O)[C@H](CC[C@H]1OC(=O)C)COC(=O)C)C
InChI: InChI=1S/C18H28O5/c1-11-9-18(4)15(6-8-17(18)21)14(10-22-12(2)19)5-7-16(11)23-13(3)20/h11,14-16H,5-10H2,1-4H3/t11-,14-,15-,16-,18-/m1/s1
SMILES: C[C@@H]1C=C([C@@H]2[C@@H]([C@@H]1CO[C@@H]2CC3=CC=C(C=C3)OC(=O)NC4CCCCC4)C)C
InChI: InChI=1S/C25H35NO3/c1-16-13-17(2)24-18(3)22(16)15-28-23(24)14-19-9-11-21(12-10-19)29-25(27)26-20-7-5-4-6-8-20/h9-13,16,18,20,22-24H,4-8,14-15H2,1-3H3,(H,26,27)/t16-,18-,22-,23-,24-/m1/s1
SMILES: CCOC(=O)CNC1=NC(=O)N(N=C1)[C@H]2[C@@H]([C@@H]([C@@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C33H30N4O10/c1-2-43-26(38)19-34-25-18-35-37(33(42)36-25)29-28(47-32(41)23-16-10-5-11-17-23)27(46-31(40)22-14-8-4-9-15-22)24(45-29)20-44-30(39)21-12-6-3-7-13-21/h3-18,24,27-29H,2,19-20H2,1H3,(H,34,36,42)/t24-,27+,28+,29+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)[C@@H]2CC(=O)NC3=CCCC(=O)[C@H]23
InChI: InChI=1S/C18H19N3O4/c1-10(22)19-11-5-7-12(8-6-11)20-18(25)13-9-16(24)21-14-3-2-4-15(23)17(13)14/h3,5-8,13,17H,2,4,9H2,1H3,(H,19,22)(H,20,25)(H,21,24)/t13-,17-/m1/s1
SMILES: C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@]4([C@@]5(CC[C@@H](O5)C(C)(C)O)C)O)C)C)(C)C)O
InChI: InChI=1S/C30H52O4/c1-24(2)19-11-15-27(6)20(26(19,5)14-12-22(24)31)9-10-21-28(27,7)17-18-30(21,33)29(8)16-13-23(34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26-,27+,28+,29-,30+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC=C[C@]5(C)C(=O)O)C)C)C2[C@H]1C)C)C
InChI: InChI=1S/C30H44O3/c1-18-9-13-26(3)15-16-29(6)20(23(26)19(18)2)17-21(31)24-27(4)11-8-12-28(5,25(32)33)22(27)10-14-30(24,29)7/h8,12,17-19,22-24H,9-11,13-16H2,1-7H3,(H,32,33)/t18-,19+,22?,23?,24?,26-,27+,28+,29-,30-/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1)C)C=CC(=C4)OC
InChI: InChI=1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2C[C@H]([C@H]3[C@@H](C2)OC(O3)(C)C)O
InChI: InChI=1S/C16H22O6S/c1-10-4-6-12(7-5-10)23(18,19)22-11-8-13(17)15-14(9-11)20-16(2,3)21-15/h4-7,11,13-15,17H,8-9H2,1-3H3/t11?,13-,14-,15+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NCCOC
InChI: InChI=1S/C21H29N3O3S/c1-14-7-6-10-18(15(14)2)24-20(26)16-8-4-5-9-17(16)23-21(24)28-13-19(25)22-11-12-27-3/h4-5,8-9,14-15,18H,6-7,10-13H2,1-3H3,(H,22,25)/t14-,15-,18+/m1/s1
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O
InChI: InChI=1S/C30H24O14/c31-15-5-3-14(4-6-15)21-12-20(35)24-19(34)10-16(11-22(24)42-21)41-30-26(38)25(37)27(28(44-30)29(39)40)43-23(36)8-2-13-1-7-17(32)18(33)9-13/h1-12,25-28,30-34,37-38H,(H,39,40)/b8-2+/t25-,26-,27+,28+,30-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@]12CCC[C@@H](O1)[C@H]([C@H]([C@H]2O)OCC3=CC=C(C=C3)OC)O
InChI: InChI=1S/C22H36O6Si/c1-21(2,3)29(5,6)28-22-13-7-8-17(27-22)18(23)19(20(22)24)26-14-15-9-11-16(25-4)12-10-15/h9-12,17-20,23-24H,7-8,13-14H2,1-6H3/t17-,18-,19-,20-,22-/m1/s1
SMILES: C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I
InChI: InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC3=NC(=NO3)C4=CC=C(C=C4)Br
InChI: InChI=1S/C18H16BrN3O3/c19-12-7-5-11(6-8-12)16-20-15(25-21-16)9-10-22-17(23)13-3-1-2-4-14(13)18(22)24/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14+
SMILES: CC1=C(C(=O)C[C@]2(C1C[C@@H]3[C@]45C2[C@H](C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI: InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15?,17-,18-,20-,21+,22-,23-,25-,26?,27-,28?,30+,32+,33-,34+/m1/s1
SMILES: C[C@@]1(CCCO[C@@H]1C=O)O[C@](C)(CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C(=O)OC
InChI: InChI=1S/C28H38O6Si/c1-26(2,3)35(22-14-9-7-10-15-22,23-16-11-8-12-17-23)33-21-28(5,25(30)31-6)34-27(4)18-13-19-32-24(27)20-29/h7-12,14-17,20,24H,13,18-19,21H2,1-6H3/t24-,27+,28-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]
InChI: InChI=1S/C17H21N5O3S/c1-11-5-3-4-6-13(11)19-16(23)12-7-8-15(14(9-12)22(24)25)26-17-20-18-10-21(17)2/h7-11,13H,3-6H2,1-2H3,(H,19,23)/t11-,13+/m0/s1
SMILES: [B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2[N+]3=CC4=CC=CC=C4CC3
InChI: InChI=1S/C24H20B.C19H26N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-18(2)16-8-10-19(18,3)17(12-16)20-11-9-14-6-4-5-7-15(14)13-20/h1-20H;4-7,13,16-17H,8-12H2,1-3H3/q-1;+1/t;16-,17+,19+/m.1/s1
SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C[NH+]3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C22H33N3O3S/c26-22(17-24-14-11-18-7-2-3-8-19(18)16-24)23-20-9-6-10-21(15-20)29(27,28)25-12-4-1-5-13-25/h6,9-10,15,18-19H,1-5,7-8,11-14,16-17H2,(H,23,26)/p+1/t18-,19+/m0/s1
SMILES: CCCC[C@@H]1C=C([C@@]2([C@H]3C=C[C@@]([C@@]2([C@@H]1NS(=O)(=O)C4=CC=C(C=C4)C)CO[Si](C)(C)C(C)(C)C)(O3)C)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C37H63NO5SSi2/c1-15-16-17-29-24-28(3)36(25-41-45(11,12)33(4,5)6)31-22-23-35(10,43-31)37(36,26-42-46(13,14)34(7,8)9)32(29)38-44(39,40)30-20-18-27(2)19-21-30/h18-24,29,31-32,38H,15-17,25-26H2,1-14H3/t29-,31-,32-,35+,36-,37+/m1/s1
SMILES: CCOC(=O)C1=NO[C@@]2([C@H]1C[C@@H]3[C@@]2(CC[C@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)/C(=N/NC(=O)OCC)/C
InChI: InChI=1S/C30H43N3O7/c1-7-37-26(35)25-24-16-23-21-10-9-19-15-20(39-18(4)34)11-13-28(19,5)22(21)12-14-29(23,6)30(24,40-33-25)17(3)31-32-27(36)38-8-2/h9,20-24H,7-8,10-16H2,1-6H3,(H,32,36)/b31-17+/t20-,21-,22-,23-,24-,28-,29-,30+/m0/s1
SMILES: CCOC(=O)C1=C(SC2=C1CC[C@H](C2)C)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C20H25NO5S/c1-3-26-20(25)16-14-9-8-11(2)10-15(14)27-18(16)21-17(22)12-6-4-5-7-13(12)19(23)24/h4-5,11-13H,3,6-10H2,1-2H3,(H,21,22)(H,23,24)/p-1/t11-,12-,13+/m1/s1
SMILES: C[C@H]([C@@H]1CCC[C@@]1(C)C2=CC=CC=C2)SC3=CC=CC=C3
InChI: InChI=1S/C20H24S/c1-16(21-18-12-7-4-8-13-18)19-14-9-15-20(19,2)17-10-5-3-6-11-17/h3-8,10-13,16,19H,9,14-15H2,1-2H3/t16-,19+,20+/m1/s1
SMILES: CC1=CC(=CC=C1)N([C@H]2CS(=O)(=O)C[C@H]2OC(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C25H23NO5S/c1-18-9-8-14-21(15-18)26(24(27)19-10-4-2-5-11-19)22-16-32(29,30)17-23(22)31-25(28)20-12-6-3-7-13-20/h2-15,22-23H,16-17H2,1H3/t22-,23+/m0/s1
SMILES: CC[C@]1([C@]2([C@@]1(C(N=C2N)(OCC)OCC)C#N)C#N)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H24N4O3/c1-5-17(14-8-10-15(25-4)11-9-14)18(12-21)16(23)24-20(26-6-2,27-7-3)19(17,18)13-22/h8-11H,5-7H2,1-4H3,(H2,23,24)/t17-,18+,19-/m1/s1
SMILES: CCC[N+](CC)(CC)COC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C.[I-]
InChI: InChI=1S/C28H46NO4.HI/c1-6-17-29(7-2,8-3)19-32-26(31)33-21-13-15-27(4)20(18-21)9-10-22-23-11-12-25(30)28(23,5)16-14-24(22)27;/h9,21-24H,6-8,10-19H2,1-5H3;1H/q+1;/p-1/t21-,22-,23-,24-,27-,28-;/m0./s1
SMILES: C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2C([C@H]2COC(=O)/C=C/C3=CC=CC=C3)(Cl)Cl
InChI: InChI=1S/C23H20Cl2O4/c24-23(25)19(15-28-21(26)13-11-17-7-3-1-4-8-17)20(23)16-29-22(27)14-12-18-9-5-2-6-10-18/h1-14,19-20H,15-16H2/b13-11+,14-12+/t19-,20-/m0/s1
SMILES: C[C@H]1CCC[C@@]1(C2C3=CC=CC=C3C4=CC=CC=C24)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C26H22N2O6/c1-16-7-6-12-26(16,24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24)34-25(29)17-13-18(27(30)31)15-19(14-17)28(32)33/h2-5,8-11,13-16,24H,6-7,12H2,1H3/t16-,26+/m0/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=C(C=CC8=CC=CC=C87)O)C(=O)N(C5=O)C9=CC=C(C=C9)C(=O)C1=CC=CC=C1
InChI: InChI=1S/C50H39N3O6/c1-29-16-21-34(22-17-29)51-53-47(57)40-28-39-37(44(50(40,49(53)59)33-13-6-3-7-14-33)43-36-15-9-8-10-30(36)20-27-41(43)54)25-26-38-42(39)48(58)52(46(38)56)35-23-18-32(19-24-35)45(55)31-11-4-2-5-12-31/h2-25,27,38-40,42,44,51,54H,26,28H2,1H3/t38-,39+,40-,42-,44+,50+/m0/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@H]([C@H](C[C@H](O3)C)NC4CC4)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=NC6=CC=CC=C65)C
InChI: InChI=1S/C43H63FN4O10/c1-10-32-43(8)35(48(40(53)58-43)20-14-13-19-47-23-45-29-15-11-12-16-31(29)47)26(4)33(49)24(2)22-41(6,54-9)37(27(5)36(51)42(7,44)39(52)56-32)57-38-34(50)30(21-25(3)55-38)46-28-17-18-28/h11-12,15-16,23-28,30,32,34-35,37-38,46,50H,10,13-14,17-22H2,1-9H3/t24-,25-,26+,27-,30+,32-,34+,35?,37-,38+,41-,42+,43-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@H]([C@H]1CCO[Si](C)(C)C(C)(C)C)O)C(C)C
InChI: InChI=1S/C18H38O2Si/c1-13(2)15-10-9-14(3)16(17(15)19)11-12-20-21(7,8)18(4,5)6/h13-17,19H,9-12H2,1-8H3/t14-,15+,16+,17-/m1/s1
SMILES: CCCCOC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
InChI: InChI=1S/C18H33NO3/c1-6-7-10-22-18(21)14(5)19-17(20)16-11-13(4)8-9-15(16)12(2)3/h12-16H,6-11H2,1-5H3,(H,19,20)/t13-,14-,15+,16-/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@@]2(C[C@H]([C@H]1O)O)COC(O2)(C)C
InChI: InChI=1S/C12H20O6/c1-7(13)17-9-5-12(4-8(14)10(9)15)6-16-11(2,3)18-12/h8-10,14-15H,4-6H2,1-3H3/t8-,9-,10-,12+/m1/s1
SMILES: CCCCCCCN1CC[C@H]([C@H](C1)/C=C/C(=O)O)CCCC2=C3C=C(C=CC3=NC=C2)OC
InChI: InChI=1S/C28H40N2O3/c1-3-4-5-6-7-18-30-19-16-22(24(21-30)11-14-28(31)32)9-8-10-23-15-17-29-27-13-12-25(33-2)20-26(23)27/h11-15,17,20,22,24H,3-10,16,18-19,21H2,1-2H3,(H,31,32)/b14-11+/t22-,24+/m1/s1
SMILES: C1[C@H]2[C@H]([C@@H]([C@@H]1F)NC2(C(F)(F)F)C(F)(F)F)Cl
InChI: InChI=1S/C8H7ClF7N/c9-4-2-1-3(10)5(4)17-6(2,7(11,12)13)8(14,15)16/h2-5,17H,1H2/t2-,3+,4+,5+/m0/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)NCC5=C(N6C(C(C6=O)NC(=O)CC7=CC=CC=C7)SC5)C(=O)O
InChI: InChI=1S/C31H32N6O9S/c1-13-20(25(40)19-16(11-46-30(32)44)31(45-2)26-17(34-26)10-36(31)23(19)24(13)39)33-9-15-12-47-28-21(27(41)37(28)22(15)29(42)43)35-18(38)8-14-6-4-3-5-7-14/h3-7,16-17,21,26,28,33-34H,8-12H2,1-2H3,(H2,32,44)(H,35,38)(H,42,43)/t16-,17+,21?,26+,28?,31-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](CC2=CC=CC=C12)NC(=O)C3=CC4=C(N3)C(=C(S4)Cl)Cl
InChI: InChI=1S/C18H15Cl2N3O2S/c1-8(24)21-15-10-5-3-2-4-9(10)6-11(15)23-18(25)12-7-13-16(22-12)14(19)17(20)26-13/h2-5,7,11,15,22H,6H2,1H3,(H,21,24)(H,23,25)/t11-,15-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)C=CC5=CC6=C(C[C@]35C)C=NN6
InChI: InChI=1S/C23H28N2O2/c1-21-12-14-13-24-25-19(14)11-15(21)3-4-16-17(21)5-8-22(2)18(16)6-9-23(22)10-7-20(26)27-23/h3-4,11,13,16-18H,5-10,12H2,1-2H3,(H,24,25)/t16-,17+,18+,21+,22+,23-/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=C(C=CC8=CC=CC=C87)O)C(=O)N(C5=O)C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C45H33F6N3O5/c1-23-11-14-28(15-12-23)52-54-40(57)34-22-33-31(16-17-32-36(33)41(58)53(39(32)56)29-20-26(44(46,47)48)19-27(21-29)45(49,50)51)38(43(34,42(54)59)25-8-3-2-4-9-25)37-30-10-6-5-7-24(30)13-18-35(37)55/h2-16,18-21,32-34,36,38,52,55H,17,22H2,1H3/t32-,33+,34-,36-,38+,43+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2=CC=CC=C2)CO)O)O
InChI: InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)SC3=CC=CC=C3)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H34O5S/c34-30-32(37-23-27-17-9-3-10-18-27)31(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-33(30)39-28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t29-,30+,31-,32-,33?/m1/s1
SMILES: C[C@]12CC=C[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5[C@](C)(C[S@](=O)C)O)O4)OC3=O)C
InChI: InChI=1S/C20H24O7S/c1-17-6-5-7-18(2)13(17)12(26-16(18)22)14-20(27-14)10(17)8-11(21)25-15(20)19(3,23)9-28(4)24/h5,7-8,12-15,23H,6,9H2,1-4H3/t12-,13+,14+,15+,17+,18-,19-,20-,28+/m0/s1