EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1(CCCC1)[C@H]2[C@@H](OC(O2)CCC(=O)C3=CC=CC=C3)C4(CCCC4)OC
InChI: InChI=1S/C24H34O5/c1-26-23(14-6-7-15-23)21-22(24(27-2)16-8-9-17-24)29-20(28-21)13-12-19(25)18-10-4-3-5-11-18/h3-5,10-11,20-22H,6-9,12-17H2,1-2H3/t21-,22-/m1/s1
SMILES: CCCCCCCCCCCCNC[C@@H]([C@@H]1C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O
InChI: InChI=1S/C27H48N4O8/c1-2-3-4-5-6-7-8-9-10-11-13-29-17-21(39-26-24(35)23(34)20(16-28)38-26)19-15-18(32)25(37-19)31-14-12-22(33)30-27(31)36/h12,14,18-21,23-26,29,32,34-35H,2-11,13,15-17,28H2,1H3,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
SMILES: CC(C1=CN(C2=NC=NC(=C12)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)OC
InChI: InChI=1S/C14H20N4O5/c1-6(22-2)7-3-18(13-9(7)12(15)16-5-17-13)14-11(21)10(20)8(4-19)23-14/h3,5-6,8,10-11,14,19-21H,4H2,1-2H3,(H2,15,16,17)/t6?,8-,10-,11-,14-/m1/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(=O)C(C(=O)O1)O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O
InChI: InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-19-20(32)27-26(37)28(29(38)41-27)42-30-25(36)24(35)23(34)21(18-31)40-30/h20-21,23-25,27-28,30-32,34-36H,2-19H2,1H3/t20?,21-,23-,24+,25-,27?,28?,30-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N2C(=O)[C@H]3[C@@H](S2=O)C=C[C@H](N3N(C)C)[C@H](C4=CC=CC=C4)O
InChI: InChI=1S/C23H27N3O3S/c1-16(17-10-6-4-7-11-17)26-23(28)21-20(30(26)29)15-14-19(25(21)24(2)3)22(27)18-12-8-5-9-13-18/h4-16,19-22,27H,1-3H3/t16-,19+,20+,21-,22+,30?/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4[NH+](C)CC[NH3+])C)O
InChI: InChI=1S/C22H40N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-14,23H2,1-3H3/p+2/t15-,16+,17-,18+,19-,20-,21-,22-/m0/s1
SMILES: C[C@H]1CC/C=C/C=C(/C/C(=C/C[C@@H]([C@H](/C=C/C=C/C(=O)NC1)C)O[Si](C)(C)C)/C)\C
InChI: InChI=1S/C26H43NO2Si/c1-21-13-9-8-10-14-23(3)20-27-26(28)16-12-11-15-24(4)25(29-30(5,6)7)18-17-22(2)19-21/h8-9,11-13,15-17,23-25H,10,14,18-20H2,1-7H3,(H,27,28)/b9-8+,15-11+,16-12+,21-13+,22-17+/t23-,24-,25-/m0/s1
SMILES: CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)N(C3=C5C(=C2C1=O)C6=CC=CC=C6N5)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI: InChI=1S/C27H22ClN3O7/c1-30-25(36)17-15-10-5-2-3-8-13(10)29-19(15)21-16(18(17)26(30)37)11-6-4-7-12(28)20(11)31(21)27-24(35)23(34)22(33)14(9-32)38-27/h2-8,14,22-24,27,29,32-35H,9H2,1H3/t14-,22-,23+,24-,27-/m1/s1
SMILES: C1CN2[C@@H]([C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O)OC1
InChI: InChI=1S/C12H13NO5/c14-9-8-7(10(15)16)6-2-3-12(8,18-6)11-13(9)4-1-5-17-11/h2-3,6-8,11H,1,4-5H2,(H,15,16)/t6-,7+,8-,11-,12+/m1/s1
SMILES: C[C@@]12[C@@H](O1)[C@H]([C@]3(C2COC3O)O)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C15H16O6/c1-14-9-7-19-13(17)15(9,18)11(10(14)21-14)20-12(16)8-5-3-2-4-6-8/h2-6,9-11,13,17-18H,7H2,1H3/t9?,10-,11+,13?,14+,15-/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]([C@H](C3=C2COC(=O)N)OC)N)NCCNC4=CC=CC=C4
InChI: InChI=1S/C23H27N5O5/c1-12-17(27-9-8-26-13-6-4-3-5-7-13)21(30)16-14(11-33-23(25)31)18-22(32-2)15(24)10-28(18)19(16)20(12)29/h3-7,15,22,26-27H,8-11,24H2,1-2H3,(H2,25,31)/t15-,22+/m0/s1
SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC4=C3CCO4)C(=C2)O[C@@H]5C[C@H](N(C5)C(=O)[C@H](C(C)(C)C)NC(=O)OC6CCCC6)C(=O)N[C@@]7(C[C@H]7C=C)C(=O)NS(=O)(=O)C8CC8
InChI: InChI=1S/C43H55N7O9S2/c1-7-24-20-43(24,39(53)49-61(55,56)27-12-13-27)48-37(51)32-18-26(21-50(32)38(52)36(42(4,5)6)47-41(54)59-25-10-8-9-11-25)58-34-19-30(31-22-60-40(46-31)44-23(2)3)45-35-28(34)14-15-33-29(35)16-17-57-33/h7,14-15,19,22-27,32,36H,1,8-13,16-18,20-21H2,2-6H3,(H,44,46)(H,47,54)(H,48,51)(H,49,53)/t24-,26-,32+,36-,43-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)O[C@H](C2=O)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C24H30O5Si/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/h6-15,19,21-22H,16H2,1-5H3/t19-,21-,22-/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)NC(=O)C(Cl)(Cl)Cl)CSC4=NC=NN4
InChI: InChI=1S/C23H23Cl3N4O4S/c1-13-18(11-35-22-27-12-28-30-22)33-20(34-19(13)15-7-5-14(10-31)6-8-15)16-3-2-4-17(9-16)29-21(32)23(24,25)26/h2-9,12-13,18-20,31H,10-11H2,1H3,(H,29,32)(H,27,28,30)/t13-,18+,19+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=C2)CN3CCC[C@@H]([C@@H]3C4=CC=CC=C4)OCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C31H29F6N3O3S/c1-21-9-11-27(12-10-21)44(41,42)40-18-26(38-20-40)17-39-13-5-8-28(29(39)23-6-3-2-4-7-23)43-19-22-14-24(30(32,33)34)16-25(15-22)31(35,36)37/h2-4,6-7,9-12,14-16,18,20,28-29H,5,8,13,17,19H2,1H3/t28-,29-/m0/s1
SMILES: C1CCC(CC1)N(C2CCCCC2)C(=O)CN3C(=O)[C@H]4CC=C(C[C@@H]4C3=O)Cl
InChI: InChI=1S/C22H31ClN2O3/c23-15-11-12-18-19(13-15)22(28)24(21(18)27)14-20(26)25(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11,16-19H,1-10,12-14H2/t18-,19-/m0/s1
SMILES: CCC(CC[C@@H]1C[C@H](NC1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)C)(F)F
InChI: InChI=1S/C20H36F2N2O5S/c1-5-20(21,22)7-6-11-8-12(23-9-11)18(28)24-13(10(2)3)17-15(26)14(25)16(27)19(29-17)30-4/h10-17,19,23,25-27H,5-9H2,1-4H3,(H,24,28)/t11-,12+,13-,14+,15-,16-,17-,19-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)C5=CC=C(C=C5)C(=O)OC)CCOCCOCCO
InChI: InChI=1S/C35H45N3O9/c1-3-46-33-28(13-19-44-21-22-45-20-18-39)29(25-9-11-26(12-10-25)32(41)43-2)23-30(47-33)31(40)37-16-14-35(15-17-37)34(42)36-24-38(35)27-7-5-4-6-8-27/h4-12,23,28-29,33,39H,3,13-22,24H2,1-2H3,(H,36,42)/t28-,29-,33-/m1/s1
SMILES: CCC(CC)([C@@H]1CCCN1C2=CC(=O)O[C@@H]([C@@H]2C)C(C)C)OC
InChI: InChI=1S/C19H33NO3/c1-7-19(8-2,22-6)16-10-9-11-20(16)15-12-17(21)23-18(13(3)4)14(15)5/h12-14,16,18H,7-11H2,1-6H3/t14-,16+,18-/m1/s1
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)O)C)O
InChI: InChI=1S/C23H31BrO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=CC=C3F)C4=C(C=CC(=C4)[N+](=O)[O-])Cl
InChI: InChI=1S/C18H14ClFN2O2/c19-15-8-7-10(22(23)24)9-14(15)17-12-4-1-3-11(12)13-5-2-6-16(20)18(13)21-17/h1-3,5-9,11-12,17,21H,4H2/t11-,12+,17+/m1/s1
SMILES: C[C@H]1[C@H]([C@@H](N[C@H]1C(=O)O)C2=CC=C(C=C2)Cl)C(=O)O
InChI: InChI=1S/C13H14ClNO4/c1-6-9(12(16)17)11(15-10(6)13(18)19)7-2-4-8(14)5-3-7/h2-6,9-11,15H,1H3,(H,16,17)(H,18,19)/t6-,9+,10+,11-/m0/s1
SMILES: COC1=CC=CC=C1CNC(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3CN4C=C(N=N4)COC5=CC=CC=C5
InChI: InChI=1S/C26H31N5O3/c1-33-25-10-6-5-7-20(25)14-27-26(32)24-17-30-12-11-19(24)13-22(30)16-31-15-21(28-29-31)18-34-23-8-3-2-4-9-23/h2-10,15,19,22,24H,11-14,16-18H2,1H3,(H,27,32)/t19-,22-,24+/m1/s1
SMILES: CC(C)(C)OP(=O)(OC[C@@H]1[C@H](C1CN2C=NC3=C(N=C(N=C32)Cl)NC)COP(=O)(OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
InChI: InChI=1S/C28H50ClN5O8P2/c1-25(2,3)39-43(35,40-26(4,5)6)37-15-19-18(14-34-17-31-21-22(30-13)32-24(29)33-23(21)34)20(19)16-38-44(36,41-27(7,8)9)42-28(10,11)12/h17-20H,14-16H2,1-13H3,(H,30,32,33)/t19-,20-/m0/s1
SMILES: CCSC1=C([C@H]2[C@@H](C1)CC([C@@H]2OCC3=CC=CC=C3)(C)C)C
InChI: InChI=1S/C20H28OS/c1-5-22-17-11-16-12-20(3,4)19(18(16)14(17)2)21-13-15-9-7-6-8-10-15/h6-10,16,18-19H,5,11-13H2,1-4H3/t16-,18-,19+/m0/s1
SMILES: C1[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10?/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C=C[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,16,18-20,22,25-26,30H,8-12,14-15,17H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1
SMILES: CC(=O)O[C@@H]1C=C[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C12H16O7/c1-6(13)17-10-5-4-9(16)11(18-7(2)14)12(10)19-8(3)15/h4-5,9-12,16H,1-3H3/t9-,10-,11+,12+/m1/s1
SMILES: [2H][C@]1([C@H]2C[C@@H](C1=C)C=C2)S(=O)(=O)C(C)(C)C
InChI: InChI=1S/C12H18O2S/c1-8-9-5-6-10(7-9)11(8)15(13,14)12(2,3)4/h5-6,9-11H,1,7H2,2-4H3/t9-,10+,11-/m0/s1/i11D
SMILES: C1CC1N2C=C(C(=O)C3=C(C(=C(C(=C32)F)N4C[C@H]([C@@H](C4)C5=CC=C(C=C5)N)CN)F)N)C(=O)O
InChI: InChI=1S/C24H25F2N5O3/c25-18-20(29)17-21(31(14-5-6-14)10-16(23(17)32)24(33)34)19(26)22(18)30-8-12(7-27)15(9-30)11-1-3-13(28)4-2-11/h1-4,10,12,14-15H,5-9,27-29H2,(H,33,34)/t12-,15+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@@H]3C[C@@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8-,9-,10-,11-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)C[C@H]([C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(C)O)O)C)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)C
InChI: InChI=1S/C35H58O9/c1-20(2)21-10-16-33(6)25(32(21,5)15-12-26(37)38)18-24(44-30-29(40)28(39)23(36)19-43-30)27-22(11-17-34(27,33)7)35(8,42)14-9-13-31(3,4)41/h9,13,21-25,27-30,36,39-42H,1,10-12,14-19H2,2-8H3,(H,37,38)/b13-9+/t21-,22-,23-,24+,25+,27-,28-,29+,30-,32-,33+,34+,35-/m0/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@]3([C@](C34CCCCCC4)(C(=[NH+]2)N)C#N)C#N
InChI: InChI=1S/C16H20N4O2/c1-11-8-21-16(22-11)15(10-18)13(6-4-2-3-5-7-13)14(15,9-17)12(19)20-16/h11H,2-8H2,1H3,(H2,19,20)/p+1/t11-,14+,15-,16-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)I)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C34H26BrClFIN2O6/c1-34-23(31(43)40(33(34)45)18-7-10-25(37)24(36)13-18)14-21-19(28(34)22-11-15(35)12-26(46-2)29(22)41)8-9-20-27(21)32(44)39(30(20)42)17-5-3-16(38)4-6-17/h3-8,10-13,20-21,23,27-28,41H,9,14H2,1-2H3/t20-,21+,23-,27-,28+,34+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2[C@H](O2)/C(=C/Br)/C1
InChI: InChI=1S/C13H23BrO2Si/c1-13(2,3)17(4,5)16-10-6-9(8-14)12-11(7-10)15-12/h8,10-12H,6-7H2,1-5H3/b9-8+/t10-,11+,12-/m1/s1
SMILES: C1[C@H]2[C@@H](NC(=O)N2C3=CC=CC=C3C(=N1)C4=CC=CC=C4)CC5=CNC6=CC=CC=C65
InChI: InChI=1S/C26H22N4O/c31-26-29-22(14-18-15-27-21-12-6-4-10-19(18)21)24-16-28-25(17-8-2-1-3-9-17)20-11-5-7-13-23(20)30(24)26/h1-13,15,22,24,27H,14,16H2,(H,29,31)/t22-,24-/m0/s1
SMILES: CCOC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C=C[C@@H]2C1)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C
InChI: InChI=1S/C28H44O5/c1-6-32-26(30)33-20-13-15-27(3)19(17-20)8-9-21-23-11-10-22(18(2)7-12-25(29)31-5)28(23,4)16-14-24(21)27/h8-9,18-24H,6-7,10-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCNS(=O)(=O)C2=CC=CC=C2Cl
InChI: InChI=1S/C18H25ClN2O5S/c1-13-6-2-4-8-15(13)21-17(22)12-26-18(23)10-11-20-27(24,25)16-9-5-3-7-14(16)19/h3,5,7,9,13,15,20H,2,4,6,8,10-12H2,1H3,(H,21,22)/t13-,15+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O
InChI: InChI=1S/C38H46O20/c1-19(42)51-17-25-33(54-26(44)13-10-21-7-11-22(43)12-8-21)30(48)32(50)37(53-25)58-38(18-41)35(55-27(45)14-9-20-5-3-2-4-6-20)34(24(16-40)57-38)56-36-31(49)29(47)28(46)23(15-39)52-36/h2-14,23-25,28-37,39-41,43,46-50H,15-18H2,1H3/b13-10+,14-9+/t23-,24-,25-,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+/m1/s1
SMILES: CC(C)N(C)[C@@H]1CC[C@@H]([C@@H](C1)CS(=O)(=O)C2=CC=C(C=C2)SC)NC(=O)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F
InChI: InChI=1S/C28H35F3N4O3S2/c1-17(2)35(3)20-6-12-23(18(13-20)16-40(37,38)22-9-7-21(39-4)8-10-22)34-27(36)15-26-32-24-11-5-19(28(29,30)31)14-25(24)33-26/h5,7-11,14,17-18,20,23H,6,12-13,15-16H2,1-4H3,(H,32,33)(H,34,36)/t18-,20+,23-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C6=CC=CC=C6C=C5)O)C(=O)N(C4=O)C7=CC=CC(=C7)C(=O)O)C(=O)N(C2=O)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C38H28ClFN2O7/c1-38-27(34(45)42(37(38)49)21-10-14-29(40)28(39)16-21)17-26-23(31(38)25-11-9-18-5-2-3-8-22(18)32(25)43)12-13-24-30(26)35(46)41(33(24)44)20-7-4-6-19(15-20)36(47)48/h2-12,14-16,24,26-27,30-31,43H,13,17H2,1H3,(H,47,48)/t24-,26+,27-,30-,31+,38+/m0/s1
SMILES: C[Si]1(CC[C@H]([C@H](C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])O)C
InChI: InChI=1S/C14H19NO5Si/c1-21(2)8-7-12(16)13(9-21)20-14(17)10-3-5-11(6-4-10)15(18)19/h3-6,12-13,16H,7-9H2,1-2H3/t12-,13+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C45C6C(CC(=O)O6)OC(C4(C3=O)O5)C)O)N(C)C)O
InChI: InChI=1S/C24H27NO9/c1-9-18(27)13(25(3)4)7-14(31-9)11-5-6-12-17(19(11)28)21(30)23-10(2)32-15-8-16(26)33-22(15)24(23,34-23)20(12)29/h5-6,9-10,13-15,18,22,27-28H,7-8H2,1-4H3/t9-,10?,13-,14-,15?,18-,22?,23?,24?/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI: InChI=1S/C27H42O5/c1-16(6-11-24(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)25(20)23(29)15-27(21,22)4/h16,18-22,25H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,25-,26+,27-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H]2[C@@H](O1)C([C@](O2)([C@H](C(=O)OCC)O)C(=O)OCC)SC3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C23H30O10S/c1-5-28-20(26)18(25)23(22(27)30-7-3)19(34-14-11-9-8-10-12-14)16-15(33-23)17(31-13(4)24)21(32-16)29-6-2/h8-12,15-19,21,25H,5-7H2,1-4H3/t15-,16-,17-,18+,19?,21-,23-/m1/s1
SMILES: CC(C12[C@@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)OC3=O)OC
InChI: InChI=1S/C21H18O4/c1-11(24-2)21-14-9-5-3-7-12(14)16(13-8-4-6-10-15(13)21)17-18(21)20(23)25-19(17)22/h3-11,16-18H,1-2H3/t11?,16?,17-,18+,21?/m0/s1
SMILES: C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
InChI: InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)O
InChI: InChI=1S/C18H19N3O7/c1-2-27-17(25)10-3-5-11(6-4-10)19-16(24)15-12(22)9-14(28-15)21-8-7-13(23)20-18(21)26/h3-8,12,14-15,22H,2,9H2,1H3,(H,19,24)(H,20,23,26)/t12-,14+,15-/m0/s1
SMILES: CC(C)(C)OC(=O)C[C@H]1CN([C@H]([C@H]1CC(=O)OC(C)(C)C)C#N)C(=O)OC(C)(C)C
InChI: InChI=1S/C22H36N2O6/c1-20(2,3)28-17(25)10-14-13-24(19(27)30-22(7,8)9)16(12-23)15(14)11-18(26)29-21(4,5)6/h14-16H,10-11,13H2,1-9H3/t14-,15-,16-/m0/s1
SMILES: B1(N([C@@H]2[C@H]3CC[C@@]([C@@H]2O1)(C3(C)C)C)S(=O)(=O)C)CC=C
InChI: InChI=1S/C14H24BNO3S/c1-6-9-15-16(20(5,17)18)11-10-7-8-14(4,12(11)19-15)13(10,2)3/h6,10-12H,1,7-9H2,2-5H3/t10-,11-,12-,14+/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)[C@@H]5[C@@H](C(=O)N5C6=CC=C(C=C6)OC)SC7=CC=CC=C7
InChI: InChI=1S/C34H27N3O6S/c1-42-22-16-12-20(13-17-22)35-27(29(33(35)40)37-31(38)25-10-6-7-11-26(25)32(37)39)28-30(44-24-8-4-3-5-9-24)34(41)36(28)21-14-18-23(43-2)19-15-21/h3-19,27-30H,1-2H3/t27-,28-,29+,30+/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@@H]3[C@@H](C(C(=N)C(C3=C2)C#N)(C#N)C#N)C4=CSC=C4
InChI: InChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,14-17,23H,2-3H2,1H3/t12-,14?,15+,16+,17-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)[C@](N[C@@H]3C4=CC=C(C=C4)O)(C)C(=O)OC
InChI: InChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1
SMILES: CCCNC(=O)OC[C@@H]1[C@H](C=C[C@H](O1)CCO/N=C/C2=CC=C(C=C2)C(=O)N3[C@@H](CC[C@@H]([C@H]3C4=CC=C(C=C4)C)C)C(=O)OC)OC5=CC=C(C=C5)OC
InChI: InChI=1S/C42H51N3O9/c1-6-24-43-42(48)51-27-38-37(53-34-18-16-33(49-4)17-19-34)22-20-35(54-38)23-25-52-44-26-30-10-14-32(15-11-30)40(46)45-36(41(47)50-5)21-9-29(3)39(45)31-12-7-28(2)8-13-31/h7-8,10-20,22,26,29,35-39H,6,9,21,23-25,27H2,1-5H3,(H,43,48)/b44-26+/t29-,35-,36-,37-,38+,39-/m0/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)I)OC(O5)(C7CC7)C8CC8
InChI: InChI=1S/C37H48IN3O10/c1-35(2,3)48-27(43)14-13-24(19-42)39-32(44)25-8-5-15-40(25)34(46)36-17-26-28-29(50-37(49-28,21-9-10-21)22-11-12-22)31(36)51-41(30(36)33(45)47-26)18-20-6-4-7-23(38)16-20/h4,6-7,16,21-22,24-26,28-31,42H,5,8-15,17-19H2,1-3H3,(H,39,44)/t24-,25+,26+,28-,29-,30-,31+,36-/m0/s1
SMILES: CC1=CC(=CC=C1)NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-11-4-3-5-15(8-11)22-16(24)10-28-21(27)12(2)23-19(25)17-13-6-7-14(9-13)18(17)20(23)26/h3-5,8,12-14,17-18H,6-7,9-10H2,1-2H3,(H,22,24)/t12-,13-,14+,17-,18+/m1/s1
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2C3=C(OC4=C(C3=O)C=C(C=C4O)O)C5=CC=C(C=C5)O)O)O)C6=CC=C(C=C6)O)O
InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)27-23(37)11-18-20(34)12-21(35)24(30(18)39-27)25-26(38)19-9-17(33)10-22(36)29(19)40-28(25)14-3-7-16(32)8-4-14/h1-10,12,23,27,31-37H,11H2/t23-,27+/m0/s1
SMILES: CC[C@H]([C@@H]1[C@H](C[C@@](O1)(C)[C@]2([C@@H](C[C@](O2)(CC)[C@H](C)O)C)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]3[C@H](C[C@H]([C@@](O3)(CC(=O)O)O)C)C)O
InChI: InChI=1S/C33H58O10/c1-11-24(29-18(4)14-30(10,41-29)33(40)20(6)15-31(12-2,43-33)23(9)34)27(38)21(7)26(37)22(8)28-17(3)13-19(5)32(39,42-28)16-25(35)36/h17-24,26,28-29,34,37,39-40H,11-16H2,1-10H3,(H,35,36)/t17-,18-,19+,20+,21-,22-,23-,24-,26+,28-,29-,30-,31+,32-,33+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C(=C8)[N+](=O)[O-])N(C)C)[N+](=O)[O-]
InChI: InChI=1S/C42H36ClFN6O9/c1-20-15-22(16-21(2)37(20)51)35-28-13-14-29-34(40(54)47(38(29)52)27-17-32(49(56)57)36(46(3)4)33(18-27)50(58)59)30(28)19-31-39(53)48(45-26-11-9-25(44)10-12-26)41(55)42(31,35)23-5-7-24(43)8-6-23/h5-13,15-18,29-31,34-35,45,51H,14,19H2,1-4H3/t29-,30+,31-,34-,35-,42+/m0/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)O
InChI: InChI=1S/C41H33ClFN3O10/c1-55-24-16-31(48)34(32(17-24)56-2)35-25-13-14-27-33(38(51)45(36(27)49)23-11-12-26(39(52)53)30(47)15-23)28(25)18-29-37(50)46(44-22-9-7-21(43)8-10-22)40(54)41(29,35)19-3-5-20(42)6-4-19/h3-13,15-17,27-29,33,35,44,47-48H,14,18H2,1-2H3,(H,52,53)/t27-,28+,29-,33-,35+,41+/m0/s1
SMILES: C1=CC=C(C=C1)N2C(=O)N3[C@H]4C=C[C@@](N3C2=O)([C@H]([C@H]4O)O)F
InChI: InChI=1S/C14H12FN3O4/c15-14-7-6-9(10(19)11(14)20)17-12(21)16(13(22)18(14)17)8-4-2-1-3-5-8/h1-7,9-11,19-20H/t9-,10-,11-,14+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C
InChI: InChI=1S/C18H25N3O2S/c1-10-6-5-7-14(11(10)2)20-15(22)8-21-9-19-17-16(18(21)23)12(3)13(4)24-17/h9-11,14H,5-8H2,1-4H3,(H,20,22)/t10-,11-,14+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10-,11+,12+,13+/m0/s1
SMILES: C1CC[C@]2([C@@H](C1)C[C@@H]3CCCC[C@@]3(N2O)C#N)C#N
InChI: InChI=1S/C15H21N3O/c16-10-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13,11-17)18(14)19/h12-13,19H,1-9H2/t12-,13-,14+,15+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O
InChI: InChI=1S/C14H25NO10/c1-4-8(18)11(21)12(13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7-,8-,9+,10+,11+,12+,13-,14-/m0/s1
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)SCC4=CC=CO4)/C)C
InChI: InChI=1S/C31H43NO7S2/c1-18-9-7-11-31(6)25(39-31)14-23(38-26(34)15-24(33)30(4,5)28(36)20(3)27(18)35)19(2)13-21-16-40-29(32-21)41-17-22-10-8-12-37-22/h8,10,12-13,16,18,20,23-25,27,33,35H,7,9,11,14-15,17H2,1-6H3/b19-13+/t18-,20+,23-,24-,25-,27-,31+/m0/s1
SMILES: COC1=C(C=CC(=C1)C=C[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)CCC6=CC=C(C=C6)O)C(=O)N(C3=O)CCC7=CC=C(C=C7)O)O
InChI: InChI=1S/C39H38N2O8/c1-49-33-20-24(7-15-32(33)44)6-12-28-27-13-14-29-35(39(48)40(36(29)45)18-16-22-2-8-25(42)9-3-22)30(27)21-31-34(28)38(47)41(37(31)46)19-17-23-4-10-26(43)11-5-23/h2-13,15,20,28-31,34-35,42-44H,14,16-19,21H2,1H3/t28-,29-,30+,31+,34-,35-/m0/s1
SMILES: CCCCCCCCCCCCCC[N+]1(C[C@H]([C@H](C1)CS(=O)(=O)[O-])C)C
InChI: InChI=1S/C21H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22(3)17-20(2)21(18-22)19-26(23,24)25/h20-21H,4-19H2,1-3H3/t20-,21-,22?/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@]2([C@H]1O2)C(=O)OC)NC(=O)C3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C18H19NO9/c1-9(20)25-12-13(26-10(2)21)16(19-15(22)11-7-5-4-6-8-11)28-18(14(12)27-18)17(23)24-3/h4-8,12-14,16H,1-3H3,(H,19,22)/t12-,13-,14+,16-,18+/m1/s1
SMILES: C1C2C1C3C=CC2[C@H]4[C@@H]3C(=O)N(C4=O)NC(=O)C5=CC(=CC=C5)Br
InChI: InChI=1S/C18H15BrN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-15H,7H2,(H,20,22)/t10?,11?,12?,13?,14-,15+
SMILES: CC1(CC(=O)N(C(=O)C1)C[C@H](C(C)(C)C)NC(=O)N[C@@H](C2CCCCC2)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)NC(CC5CCC5)C(=O)C(=O)N)CCC46CC6)C
InChI: InChI=1S/C40H62N6O7/c1-38(2,3)28(22-45-29(47)19-39(4,5)20-30(45)48)43-37(53)44-31(24-12-7-6-8-13-24)36(52)46-21-26-25(14-15-40(26)16-17-40)32(46)35(51)42-27(33(49)34(41)50)18-23-10-9-11-23/h23-28,31-32H,6-22H2,1-5H3,(H2,41,50)(H,42,51)(H2,43,44,53)/t25-,26-,27?,28+,31-,32-/m0/s1
SMILES: C[Si](C)(C)C/C=C\O[C@H]1CCCO[C@@H]1CC[C@H]2OC[C@H]3[C@H](O2)CCCO3
InChI: InChI=1S/C20H36O5Si/c1-26(2,3)14-6-13-22-16-7-4-11-21-17(16)9-10-20-24-15-19-18(25-20)8-5-12-23-19/h6,13,16-20H,4-5,7-12,14-15H2,1-3H3/b13-6-/t16-,17+,18+,19-,20-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OCC=C)O
InChI: InChI=1S/C10H18O6/c1-3-4-15-9-7(12)6(5-11)16-10(14-2)8(9)13/h3,6-13H,1,4-5H2,2H3/t6-,7-,8-,9+,10+/m1/s1
SMILES: CCC1=CC=C(C=C1)[C@H](C)NC(=O)COC(=O)CN2C(=O)[C@@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C23H31N3O5/c1-4-17-8-10-18(11-9-17)16(3)24-19(27)14-31-20(28)13-26-21(29)23(25-22(26)30)12-6-5-7-15(23)2/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,24,27)(H,25,30)/t15-,16-,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)[C@@H]2CC(=O)N(C2)CC3=CC=CO3
InChI: InChI=1S/C19H26N2O5/c1-13-5-2-3-7-16(13)20-17(22)12-26-19(24)14-9-18(23)21(10-14)11-15-6-4-8-25-15/h4,6,8,13-14,16H,2-3,5,7,9-12H2,1H3,(H,20,22)/t13-,14-,16-/m1/s1
SMILES: CCCC[Sn](CCCC)CCCC.C1CC[C@@H]([C@@H](C1)O)O[N+](=O)[O-]
InChI: InChI=1S/C6H11NO4.3C4H9.Sn/c8-5-3-1-2-4-6(5)11-7(9)10;3*1-3-4-2;/h5-6,8H,1-4H2;3*1,3-4H2,2H3;/t5-,6+;;;;/m1..../s1
SMILES: CC1=CC(=CC=C1)NC(=O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C=CC(=O)N5C)C)C
InChI: InChI=1S/C27H36N2O2/c1-17-6-5-7-18(16-17)28-25(31)22-10-9-20-19-8-11-23-27(3,15-13-24(30)29(23)4)21(19)12-14-26(20,22)2/h5-7,13,15-16,19-23H,8-12,14H2,1-4H3,(H,28,31)/t19-,20-,21-,22+,23+,26-,27+/m0/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)OC)O)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C41H33Cl3F3N5O7/c1-50(35-27(43)12-15-32(48-35)41(45,46)47)52-36(54)24-11-10-23-25(33(24)38(52)56)18-26-37(55)51(49-29-13-7-21(42)17-28(29)44)39(57)40(26,20-5-8-22(58-2)9-6-20)34(23)19-4-14-31(59-3)30(53)16-19/h4-10,12-17,24-26,33-34,49,53H,11,18H2,1-3H3/t24-,25+,26-,33-,34-,40+/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]([NH2+][C@]4([C@H]3C2=O)C5=CC=CC=C5NC4=O)CCC(=O)N
InChI: InChI=1S/C24H22N4O6/c1-12(29)34-14-8-6-13(7-9-14)28-21(31)19-17(10-11-18(25)30)27-24(20(19)22(28)32)15-4-2-3-5-16(15)26-23(24)33/h2-9,17,19-20,27H,10-11H2,1H3,(H2,25,30)(H,26,33)/p+1/t17-,19+,20-,24+/m1/s1
SMILES: C1=CC=C(C=C1)CN2[C@@H]([C@@H](C2=O)ON3C(=O)C4=CC=CC=C4C3=O)C(Cl)(Cl)Cl
InChI: InChI=1S/C19H13Cl3N2O4/c20-19(21,22)15-14(18(27)23(15)10-11-6-2-1-3-7-11)28-24-16(25)12-8-4-5-9-13(12)17(24)26/h1-9,14-15H,10H2/t14-,15-/m0/s1
SMILES: COC1=C(C=C(C=C1)C2=NO[C@@H]([C@@]23C4=CC=CC=C4NC3=O)C(=O)C5=CC=CC=C5)OC
InChI: InChI=1S/C25H20N2O5/c1-30-19-13-12-16(14-20(19)31-2)22-25(17-10-6-7-11-18(17)26-24(25)29)23(32-27-22)21(28)15-8-4-3-5-9-15/h3-14,23H,1-2H3,(H,26,29)/t23-,25-/m1/s1
SMILES: C1C[C@@H](N(C1)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC=C(C=C6)C=COCCO)OC(O5)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCCO
InChI: InChI=1S/C40H43N3O10/c44-20-18-41-36(46)30-12-7-19-42(30)38(48)39-24-31-32-33(52-40(51-32,28-8-3-1-4-9-28)29-10-5-2-6-11-29)35(39)53-43(34(39)37(47)50-31)25-27-15-13-26(14-16-27)17-22-49-23-21-45/h1-6,8-11,13-17,22,30-35,44-45H,7,12,18-21,23-25H2,(H,41,46)/t30-,31-,32+,33+,34+,35-,39+/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12+/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@H]([C@H](O2)CCl)I)O)CCl)O)O)Cl)O
InChI: InChI=1S/C12H18Cl3IO7/c13-1-4-7(16)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6+,7+,8+,9-,10+,11-,12+/m1/s1