EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC[NH+]([C@H](C1)CO)[C@H]2[C@H](CC3=CC=CC=C23)NS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H26N2O3S/c24-15-17-9-6-7-13-23(17)21-19-12-5-4-8-16(19)14-20(21)22-27(25,26)18-10-2-1-3-11-18/h1-5,8,10-12,17,20-22,24H,6-7,9,13-15H2/p+1/t17-,20+,21-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2N(CCO)CCO)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI: InChI=1S/C23H39NO3/c1-22-9-7-17(27)15-16(22)3-4-18-19-5-6-21(24(11-13-25)12-14-26)23(19,2)10-8-20(18)22/h3,17-21,25-27H,4-15H2,1-2H3/t17-,18+,19-,20-,21-,22-,23+/m0/s1
SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2N3CCN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H28N2O/c27-24(21-10-8-20(9-11-21)19-4-2-1-3-5-19)26-14-12-25(13-15-26)23-17-18-6-7-22(23)16-18/h1-5,8-11,18,22-23H,6-7,12-17H2/t18-,22+,23+/m1/s1
SMILES: COCCOCCOC(=O)[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)OCC=C
InChI: InChI=1S/C18H31NO12/c1-3-4-29-18(25)19-11(16(24)28-8-7-27-6-5-26-2)10-30-17-15(23)14(22)13(21)12(9-20)31-17/h3,11-15,17,20-23H,1,4-10H2,2H3,(H,19,25)/t11-,12+,13-,14-,15+,17+/m0/s1
SMILES: C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4O)C)(C#CCl)O
InChI: InChI=1S/C21H31ClO2/c1-19-9-10-21(24,11-12-22)13-14(19)3-4-15-16-5-6-18(23)20(16,2)8-7-17(15)19/h14-18,23-24H,3-10,13H2,1-2H3/t14-,15-,16+,17-,18-,19-,20+,21-/m0/s1
SMILES: CCSC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)N
InChI: InChI=1S/C20H27NO4S2/c1-3-26-18-11-15-12(10-17(18)25-27(21,23)24)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16H,3-9H2,1-2H3,(H2,21,23,24)/t13-,14+,16-,20-/m0/s1
SMILES: C/C=C(/C1=NC(=CS1)C(=O)O)\NC(=O)[C@@H]2[C@H](OC(N2C(=O)OC(C)(C)C)(C)C)C
InChI: InChI=1S/C19H27N3O6S/c1-8-11(15-21-12(9-29-15)16(24)25)20-14(23)13-10(2)27-19(6,7)22(13)17(26)28-18(3,4)5/h8-10,13H,1-7H3,(H,20,23)(H,24,25)/b11-8-/t10-,13+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)O[C@@H](C)C(=O)NC2=C(N(N=C2C)C)C
InChI: InChI=1S/C18H26N4O6/c1-9-6-15(23)13(14(9)8-22(26)27)7-16(24)28-12(4)18(25)19-17-10(2)20-21(5)11(17)3/h9,12-14H,6-8H2,1-5H3,(H,19,25)/t9-,12+,13-,14-/m1/s1
SMILES: C[C@]12CCC3C(C1[C@H]([C@H]([C@@H]2O)OC(=O)C4=CC=C(C=C4)S(=O)(=O)N)O)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C25H29NO7S/c1-25-11-10-18-17-9-5-15(27)12-14(17)4-8-19(18)20(25)21(28)22(23(25)29)33-24(30)13-2-6-16(7-3-13)34(26,31)32/h2-3,5-7,9,12,18-23,27-29H,4,8,10-11H2,1H3,(H2,26,31,32)/t18?,19?,20?,21-,22-,23+,25+/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CCC3=C2C=CC(=C3Cl)C(C)(C)O)[C@](C1)(C)C(=O)OC)C
InChI: InChI=1S/C23H31ClO5/c1-13(25)29-14-11-22(4)16-8-9-17(21(2,3)27)19(24)15(16)7-10-18(22)23(5,12-14)20(26)28-6/h8-9,14,18,27H,7,10-12H2,1-6H3/t14-,18-,22-,23-/m1/s1
SMILES: C[C@@]12CCCC[C@@]13[C@H](O3)C(=O)C(C2)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,19,21)/t13?,15-,17+,18-/m1/s1
SMILES: CC(CCC(=O)O)C1CCC2[C@@]1(CCC3[C@H]2CC[C@H]4[C@@]3(CCC(=C)C4)C)C.N
InChI: InChI=1S/C25H40O2.H3N/c1-16-11-13-24(3)18(15-16)6-7-19-21-9-8-20(17(2)5-10-23(26)27)25(21,4)14-12-22(19)24;/h17-22H,1,5-15H2,2-4H3,(H,26,27);1H3/t17?,18-,19+,20?,21?,22?,24+,25-;/m1./s1
SMILES: C1C[C@@H](OC1)CN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO)C(=O)C5=CC6=CC=CC=C6OC5=O
InChI: InChI=1S/C30H30N2O8/c33-12-11-31-28(35)20-15-22(26(34)27-25(20)19-8-2-4-10-24(19)39-27)32(16-18-7-5-13-38-18)29(36)21-14-17-6-1-3-9-23(17)40-30(21)37/h1-4,6,8-10,14-15,18,22,25-27,33-34H,5,7,11-13,16H2,(H,31,35)/t18-,22-,25+,26+,27+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N)CC=C4[C@@]3(CC[C@H](C4)N)C
InChI: InChI=1S/C19H32N2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17H,4-11,20-21H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/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)N4C(=O)C5=CC=CC=C5C4=O)CSC6=NC=CN6C
InChI: InChI=1S/C31H29N3O5S/c1-19-26(18-40-31-32-15-16-33(31)2)38-30(39-27(19)21-9-7-20(17-35)8-10-21)22-11-13-23(14-12-22)34-28(36)24-5-3-4-6-25(24)29(34)37/h3-16,19,26-27,30,35H,17-18H2,1-2H3/t19-,26+,27+,30+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@H]([C@H]2[C@H](OC(O2)(C)C)C#N)OC(=O)OC)C
InChI: InChI=1S/C14H21NO7/c1-13(2)18-7-9(21-13)10(19-12(16)17-5)11-8(6-15)20-14(3,4)22-11/h8-11H,7H2,1-5H3/t8-,9-,10-,11-/m1/s1
SMILES: COC(=O)C1=CC=CC=C1NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C19H18N2O5/c1-26-19(25)12-4-2-3-5-13(12)20-14(22)9-21-17(23)15-10-6-7-11(8-10)16(15)18(21)24/h2-7,10-11,15-16H,8-9H2,1H3,(H,20,22)/t10-,11+,15-,16-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)C(C)C
InChI: InChI=1S/C21H27N3O4/c1-13(2)15-8-10-16(11-9-15)22-18(25)12-23-19(26)20(27)24(21(23)28)17-7-5-4-6-14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,22,25)/t14-,17-/m1/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)O)C)C(=O)N(C4=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C30H24N2O7/c1-14-11-16(3-10-23(14)33)25-19-8-9-20-26(21(19)13-22-27(25)24(34)12-15(2)28(22)35)30(37)31(29(20)36)17-4-6-18(7-5-17)32(38)39/h3-8,10-12,20-21,25-26,33H,9,13H2,1-2H3/t20-,21+,25-,26-/m0/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCCl)OCC=C)C
InChI: InChI=1S/C49H62ClN3O12/c1-4-24-62-49-45(52(20-26-60-27-23-56)48(57)61-25-19-50)31-43(51-63-32-35-12-14-37(15-13-35)53(58)59)41-29-36(9-5-7-21-54)40(10-6-8-22-55)46(47(41)49)42-30-39(17-18-44(42)65-49)64-38-16-11-33(2)34(3)28-38/h4,11-18,28-30,36,40,45-47,54-56H,1,5-10,19-27,31-32H2,2-3H3/t36-,40+,45-,46+,47+,49+/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=C4CNC(=O)C(Cl)(Cl)Cl)CSCCO
InChI: InChI=1S/C30H32Cl3NO5S/c1-19-26(18-40-15-14-35)38-28(39-27(19)22-8-6-20(17-36)7-9-22)23-12-10-21(11-13-23)25-5-3-2-4-24(25)16-34-29(37)30(31,32)33/h2-13,19,26-28,35-36H,14-18H2,1H3,(H,34,37)/t19-,26+,27+,28+/m0/s1
SMILES: CCOC(=O)C[C@@H]1CC[C@@H]2C[C@]3([C@@H](CC[C@@H]3OC(=O)C)C[C@H]2C1)C
InChI: InChI=1S/C20H32O4/c1-4-23-19(22)10-14-5-6-15-12-20(3)17(11-16(15)9-14)7-8-18(20)24-13(2)21/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,20+/m1/s1
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl
InChI: InChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
SMILES: CCOC(=O)C[C@H]1C[C@@H]2[C@@H](C(=O)C1)C(=O)C3=C(C=CC(=C23)Br)OC
InChI: InChI=1S/C18H19BrO5/c1-3-24-14(21)8-9-6-10-15-11(19)4-5-13(23-2)17(15)18(22)16(10)12(20)7-9/h4-5,9-10,16H,3,6-8H2,1-2H3/t9-,10-,16-/m0/s1
SMILES: CC[C@H]1C[C@H](C/C(=C/[C@H](C(=O)C[C@@H]([C@H]([C@H](OC(=O)C2CCCCN2C(=O)C(=O)[C@]3([C@@H](C[C@@H]([C@@H]1O3)CC)C)O)/C(=C/[C@]4(CC[C@H]([C@@H](C4)OC)O)C)/C)C)O)CC)/C)C
InChI: InChI=1S/C46H75NO10/c1-11-32-21-27(4)20-28(5)22-33(12-2)41-34(13-3)23-30(7)46(54,57-41)42(51)43(52)47-19-15-14-16-35(47)44(53)56-40(31(8)37(49)24-38(32)50)29(6)25-45(9)18-17-36(48)39(26-45)55-10/h21,25,28,30-37,39-41,48-49,54H,11-20,22-24,26H2,1-10H3/b27-21+,29-25+/t28-,30+,31+,32+,33-,34-,35?,36+,37-,39+,40+,41+,45+,46+/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=C4CNC(=O)CCCCCNC(=O)C)CSC5=NN=NN5C
InChI: InChI=1S/C36H44N6O5S/c1-24-32(23-48-36-39-40-41-42(36)3)46-35(47-34(24)28-14-12-26(22-43)13-15-28)29-18-16-27(17-19-29)31-10-7-6-9-30(31)21-38-33(45)11-5-4-8-20-37-25(2)44/h6-7,9-10,12-19,24,32,34-35,43H,4-5,8,11,20-23H2,1-3H3,(H,37,44)(H,38,45)/t24-,32+,34+,35+/m0/s1
SMILES: C[C@@H](CCCC(C)(C)O)[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/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23+,24-,25-,27+/m0/s1
SMILES: CCCN1C(=O)C(=CN(C1=O)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C27H49N3O8SSi2/c1-13-14-29-22(31)18(2)15-30(24(29)32)23-21(37-41(11,12)26(6,7)8)27(19(28)17-39(33,34)38-27)20(36-23)16-35-40(9,10)25(3,4)5/h15,17,20-21,23H,13-14,16,28H2,1-12H3/t20-,21+,23-,27?/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)N[C@@H](C(=O)N2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-15(24)9-14-16(25)23-13-7-2-1-6-12(13)22-14/h3-5,8,12-14,22H,1-2,6-7,9H2,(H,21,24)(H,23,25)/t12-,13-,14+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CCCC[C@]3(CC[NH+]2CC(=O)NCC4=CC=CC=C4)O
InChI: InChI=1S/C26H34N2O4/c1-31-20-11-12-23(32-2)21(16-20)25-22-10-6-7-13-26(22,30)14-15-28(25)18-24(29)27-17-19-8-4-3-5-9-19/h3-5,8-9,11-12,16,22,25,30H,6-7,10,13-15,17-18H2,1-2H3,(H,27,29)/p+1/t22-,25-,26-/m1/s1
SMILES: C[C@]1(C[C@@H]([C@H]2[C@@H]1O2)OS(=O)(=O)C[C@@]34CC[C@@H](C3(C)C)CC4=O)O
InChI: InChI=1S/C16H24O6S/c1-14(2)9-4-5-16(14,11(17)6-9)8-23(19,20)22-10-7-15(3,18)13-12(10)21-13/h9-10,12-13,18H,4-8H2,1-3H3/t9-,10+,12+,13+,15-,16-/m1/s1
SMILES: C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C1C=CC(=C4O)NC(=O)C)O)C(=O)N)N(C)C)O
InChI: InChI=1S/C24H27N3O9/c1-7-9-5-6-10(26-8(2)28)17(29)12(9)18(30)13-11(7)19(31)15-16(27(3)4)20(32)14(23(25)35)22(34)24(15,36)21(13)33/h5-7,11,13-16,19,29,31,36H,1-4H3,(H2,25,35)(H,26,28)/t7-,11+,13?,14?,15+,16-,19-,24-/m0/s1
SMILES: C[C@]12C[C@@H]3OC=C[C@]1(O3)[C@H](CC[C@@H]2OC(C)(C)C)O[Si](C)(C)C
InChI: InChI=1S/C18H32O4Si/c1-16(2,3)20-13-8-9-14(22-23(5,6)7)18-10-11-19-15(21-18)12-17(13,18)4/h10-11,13-15H,8-9,12H2,1-7H3/t13-,14-,15+,17+,18-/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI: InChI=1S/C23H18N2O4/c26-18-13-11-15(12-14-18)20-19-21(29-25(20)17-9-5-2-6-10-17)23(28)24(22(19)27)16-7-3-1-4-8-16/h1-14,19-21,26H/t19-,20-,21+/m0/s1
SMILES: C[C@]1([C@H](O[C@H]([C@@H]1OP(=O)(O)O)N2C=CC(=O)NC2=O)CO)O
InChI: InChI=1S/C10H15N2O9P/c1-10(16)5(4-13)20-8(7(10)21-22(17,18)19)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13,16H,4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,7+,8-,10-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)C8=NC9=CC=CC=C9O8
InChI: InChI=1S/C38H26BrCl2N3O6/c39-18-43-35(48)37(40)17-25-23(31(38(37,41)36(43)49)30-22-6-2-1-5-19(22)11-16-27(30)45)14-15-24-29(25)34(47)44(33(24)46)21-12-9-20(10-13-21)32-42-26-7-3-4-8-28(26)50-32/h1-14,16,24-25,29,31,45H,15,17-18H2/t24-,25+,29-,31+,37+,38-/m0/s1
SMILES: CCN1CC[C@@H]2[C@H](CC1)NC3=C2C=C(C=C3)S(=O)(=O)C4=CC=CC(=C4)OC
InChI: InChI=1S/C21H26N2O3S/c1-3-23-11-9-18-19-14-17(7-8-20(19)22-21(18)10-12-23)27(24,25)16-6-4-5-15(13-16)26-2/h4-8,13-14,18,21-22H,3,9-12H2,1-2H3/t18-,21-/m0/s1
SMILES: CC1(C[C@@H]2[C@H]([C@]3(C1)OCC4=C(O3)C=CC(=C4)C5=CC=CC=C5C(=O)O)OC(=O)O2)C
InChI: InChI=1S/C23H22O7/c1-22(2)10-18-19(29-21(26)28-18)23(12-22)27-11-14-9-13(7-8-17(14)30-23)15-5-3-4-6-16(15)20(24)25/h3-9,18-19H,10-12H2,1-2H3,(H,24,25)/t18-,19-,23-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C2[C@H]1C)C(=O)O)C
InChI: InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23+,24?,27-,28+,29-,30-/m1/s1
SMILES: CC(=CCCC(COS(=O)(=O)O)C1CCC2C1(CCC3C2CC=C4C3(C[C@@H]([C@H](C4)OC(=O)C)OS(=O)(=O)O)C)C)C
InChI: InChI=1S/C29H46O10S2/c1-18(2)7-6-8-20(17-37-40(31,32)33)23-11-12-24-22-10-9-21-15-26(38-19(3)30)27(39-41(34,35)36)16-29(21,5)25(22)13-14-28(23,24)4/h7,9,20,22-27H,6,8,10-17H2,1-5H3,(H,31,32,33)(H,34,35,36)/t20?,22?,23?,24?,25?,26-,27-,28?,29?/m0/s1
SMILES: C[C@]12CCC3=C([C@@H]1CCC[C@@H]2O)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C20H26O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18-19,21H,3-6,8,10-11H2,1-2H3/t18-,19-,20-/m0/s1
SMILES: C[C@]12C[C@@H](C3=C4CC/C(=N\O)/C=C4C(C[C@H]3[C@@H]1CC[C@]2(C#CCO)C(=O)COC)F)C5=CC=C(C=C5)N6CCOCC6
InChI: InChI=1S/C34H41FN2O5/c1-33-20-28(22-4-7-24(8-5-22)37-13-16-42-17-14-37)32-25-9-6-23(36-40)18-26(25)30(35)19-27(32)29(33)10-12-34(33,11-3-15-38)31(39)21-41-2/h4-5,7-8,18,27-30,38,40H,6,9-10,12-17,19-21H2,1-2H3/b36-23+/t27-,28+,29-,30?,33-,34+/m0/s1
SMILES: CC1(O[C@@H]2CN([C@H]([C@@H]2O1)C=O)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])C
InChI: InChI=1S/C14H16N2O7S/c1-14(2)22-11-7-15(10(8-17)13(11)23-14)24(20,21)12-6-4-3-5-9(12)16(18)19/h3-6,8,10-11,13H,7H2,1-2H3/t10-,11+,13-/m0/s1
SMILES: C=CCC1=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)CBr)Cl)Cl)C(=O)N(C4=O)CCCCCC(=O)O)O
InChI: InChI=1S/C30H31BrCl2N2O7/c1-2-7-16-8-6-9-19(24(16)38)23-17-11-12-18-22(26(40)34(25(18)39)13-5-3-4-10-21(36)37)20(17)14-29(32)27(41)35(15-31)28(42)30(23,29)33/h2,6,8-9,11,18,20,22-23,38H,1,3-5,7,10,12-15H2,(H,36,37)/t18-,20+,22-,23+,29+,30-/m0/s1
SMILES: C[C@]12CC(=C3[C@H]([C@@H]1CC[C@@H]2OCC4=CC=CC=C4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C38H33F13O2/c1-32-19-29(33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51)31-26-15-13-25(52-20-22-8-4-2-5-9-22)18-24(26)12-14-27(31)28(32)16-17-30(32)53-21-23-10-6-3-7-11-23/h2-11,13,15,18,27-28,30H,12,14,16-17,19-21H2,1H3/t27-,28-,30-,32-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)CC(=O)OCC=C)CC=C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H33NO4Si/c1-9-11-15-17(14(3)24-25(7,8)19(4,5)6)18(22)20(15)13-16(21)23-12-10-2/h9-10,14-15,17H,1-2,11-13H2,3-8H3/t14-,15-,17-/m1/s1
SMILES: C1=CC=C2[C@@H]([C@H]([C@@H]([C@H](C2=C1)Br)Br)Br)Br
InChI: InChI=1S/C10H8Br4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4,7-10H/t7-,8-,9+,10+/m0/s1
SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C(C5)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7
InChI: InChI=1S/C43H64O10/c1-25-19-34-41(45)50-33-21-32(52-42(23-33)18-17-28(4)40(53-42)30-12-8-7-9-13-30)16-15-27(3)39(51-37-22-35(47-6)38(44)29(5)49-37)26(2)11-10-14-31-24-48-36(20-25)43(31,34)46/h10-11,14-15,19,26,28-30,32-40,44,46H,7-9,12-13,16-18,20-24H2,1-6H3/b11-10+,27-15+,31-14+/t26-,28-,29-,32+,33-,34-,35-,36+,37?,38?,39-,40-,42+,43+/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)[C@@H](C)OC(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C22H28N2O6/c1-4-29-17-10-8-16(9-11-17)19(26)15(3)30-18(25)13-24-20(27)22(23-21(24)28)12-6-5-7-14(22)2/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,28)/t14-,15+,22+/m0/s1
SMILES: CO[C@@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)OC(=O)C3=CC=CC=C3)OC(=O)[C@H](CC=CC[C@@H](C(=O)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C36H38O9/c1-41-36-32-31(30(29(23-37)42-36)43-33(38)26-17-9-4-10-18-26)44-34(39)27(21-24-13-5-2-6-14-24)19-11-12-20-28(35(40)45-32)22-25-15-7-3-8-16-25/h2-18,27-32,36-37H,19-23H2,1H3/t27-,28-,29-,30-,31+,32-,36+/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]4[C@@H]5CC(=O)OC[C@@H]5[C@]3([C@H]1[C@@H]([C@H]2O4)Br)CO
InChI: InChI=1S/C14H17BrO4/c15-11-7-1-6-10-12(19-13(6)11)5-2-9(17)18-3-8(5)14(7,10)4-16/h5-8,10-13,16H,1-4H2/t5-,6-,7-,8+,10+,11+,12+,13+,14-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCN(C)CCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
InChI: InChI=1S/C34H45F10NO2/c1-30-20-26(35)29-24-12-11-23(46)19-22(24)18-21(28(29)25(30)13-14-27(30)47)10-6-5-9-17-45(2)16-8-4-3-7-15-31(36,37)32(38,39)33(40,41)34(42,43)44/h11-12,19,21,25-26,28-29,46H,3-10,13-18,20H2,1-2H3/t21-,25+,26+,28+,29+,30+/m1/s1
SMILES: CCOC(=O)N(CCOCCO)[C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C43H58N2O12/c1-5-21-55-43-39(45(42(50)54-6-2)17-22-53-23-20-48)27-36(44-52-4)34-25-29(11-7-9-18-46)33(12-8-10-19-47)40(41(34)43)35-26-32(14-16-38(35)57-43)56-31-13-15-37(51-3)30(24-31)28-49/h5,13-16,24-26,28-29,33,39-41,46-48H,1,6-12,17-23,27H2,2-4H3/t29-,33+,39-,40+,41+,43+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)CC2=C(C=CC=C2Cl)F
InChI: InChI=1S/C18H22ClFN2O4/c1-11-5-2-3-8-15(11)21-18(25)22-16(23)10-26-17(24)9-12-13(19)6-4-7-14(12)20/h4,6-7,11,15H,2-3,5,8-10H2,1H3,(H2,21,22,23,25)/t11-,15+/m0/s1
SMILES: COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C44H54O8/c1-46-40(45)28-18-4-2-3-5-19-29-48-44-43(51-33-38-26-16-9-17-27-38)42(50-32-37-24-14-8-15-25-37)41(49-31-36-22-12-7-13-23-36)39(52-44)34-47-30-35-20-10-6-11-21-35/h6-17,20-27,39,41-44H,2-5,18-19,28-34H2,1H3/t39-,41-,42+,43-,44-/m1/s1
SMILES: C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,12-13,18-19,21-22,24H,9-11,14-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24?,27+,28-,29-,30?/m1/s1
SMILES: CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36.C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
InChI: InChI=1S/C22H19N3O4.C19H22NO4S2.BrH/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17;1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h2-8,16,21,23H,9-11H2,1H3;3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q;+1;/p-1/t16-,21-;11?,12-,13+,16-,17+;/m1../s1
SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[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.[Cl-]
InChI: InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19+,20+,21+,22+,23-,24-,26-,27-;/m1./s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C4=C(CCC=C4)C(=O)NC3=O)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C22H34N2O6Si/c1-21(2,3)31(6,7)27-12-15-16-17(30-22(4,5)29-16)19(28-15)24-14-11-9-8-10-13(14)18(25)23-20(24)26/h9,11,15-17,19H,8,10,12H2,1-7H3,(H,23,25,26)/t15-,16-,17-,19-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NN(N3C(=O)O2)CCCC4=CC=CO4)[C@@H](CC([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]5[C@H]([C@@H](C[C@@H](O5)C)N(C)C)O)(C)OC)C)C)C
InChI: InChI=1S/C38H60N4O10/c1-12-28-38(8)32-23(4)29(39-41(42(32)36(46)52-38)17-13-15-26-16-14-18-48-26)21(2)20-37(7,47-11)33(24(5)30(43)25(6)34(45)50-28)51-35-31(44)27(40(9)10)19-22(3)49-35/h14,16,18,21-25,27-28,31-33,35,44H,12-13,15,17,19-20H2,1-11H3/t21-,22+,23+,24+,25-,27-,28-,31+,32-,33-,35-,37?,38-/m1/s1
SMILES: C1[C@@H]([C@@H](N=C(O1)C(Cl)(Cl)Cl)CI)OC(=N)C(Cl)(Cl)Cl
InChI: InChI=1S/C8H7Cl6IN2O2/c9-7(10,11)5(16)19-4-2-18-6(8(12,13)14)17-3(4)1-15/h3-4,16H,1-2H2/t3-,4-/m0/s1
SMILES: CC1=CC[C@]([C@H](C1)[C@H]2COC(O2)(C)C)(C=C)N=C=NCC3=CC=CC=C3
InChI: InChI=1S/C22H28N2O2/c1-5-22(24-16-23-14-18-9-7-6-8-10-18)12-11-17(2)13-19(22)20-15-25-21(3,4)26-20/h5-11,19-20H,1,12-15H2,2-4H3/t19-,20-,22+/m1/s1
SMILES: CCOC(=O)[C@H](C)OP(=O)([C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3CCCC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)OC7=CC=CC=C7
InChI: InChI=1S/C49H59N4O11P/c1-8-33-29-49(33,65(58,63-31(3)46(56)60-9-2)64-35-22-14-11-15-23-35)52-44(54)41-27-37(30-53(41)45(55)43(48(4,5)6)51-47(57)62-34-20-16-17-21-34)61-42-28-39(32-18-12-10-13-19-32)50-40-26-36(59-7)24-25-38(40)42/h8,10-15,18-19,22-26,28,31,33-34,37,41,43H,1,9,16-17,20-21,27,29-30H2,2-7H3,(H,51,57)(H,52,54)/t31-,33+,37+,41-,43+,49-,65?/m0/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O[Si](C)C)O[Si](CC)(CC)CC)C)OC(=O)C)C)OC(=O)C6CC6
InChI: InChI=1S/C47H73O11Si3/c1-14-60(15-2,16-3)56-34-28-47(58-59(12)13)41(54-42(50)32-23-21-20-22-24-32)39-45(11,40(49)38(53-31(8)48)37(30(34)7)44(47,9)10)35(57-61(17-4,18-5)19-6)27-36-46(39,29-52-36)55-43(51)33-25-26-33/h20-24,33-36,38-39,41H,14-19,25-29H2,1-13H3/t34-,35-,36+,38+,39-,41-,45+,46-,47+/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C21H33N3O3S/c1-3-24(4-2)28(26,27)19-13-11-18(12-14-19)22-21(25)16-23-15-7-9-17-8-5-6-10-20(17)23/h11-14,17,20H,3-10,15-16H2,1-2H3,(H,22,25)/p+1/t17-,20+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H](O3)C(=O)OCCO)O)O)N
InChI: InChI=1S/C12H15N5O6/c13-9-5-10(15-3-14-9)17(4-16-5)11-7(20)6(19)8(23-11)12(21)22-2-1-18/h3-4,6-8,11,18-20H,1-2H2,(H2,13,14,15)/t6-,7-,8-,11+/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NC(=O)NC5=CC=C(C=C5)C)C
InChI: InChI=1S/C24H29N3O3S/c1-12-5-7-15(8-6-12)25-22(29)27-23-26-19-14(3)18-20-16(13(2)21(28)30-20)9-10-24(18,4)11-17(19)31-23/h5-8,13-14,16,18,20H,9-11H2,1-4H3,(H2,25,26,27,29)/t13-,14-,16-,18+,20-,24-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=O)[C@@H]3N2[C@H]([C@]4([C@H]3C(=O)NC[C@@H](C5=CC=CC=C5)O)C6=C(C=CC(=C6)C#CCNC(=O)N)N(C4=O)C(=O)OCC7=CC=C(C=C7)[N+](=O)[O-])C8=CC=C(C=C8)O)C9=CC=CC=C9
InChI: InChI=1S/C53H44N6O11/c54-51(65)55-28-10-11-32-20-27-41-40(29-32)53(50(64)57(41)52(66)69-31-33-18-23-38(24-19-33)59(67)68)43(48(62)56-30-42(61)34-12-4-1-5-13-34)45-49(63)70-46(36-16-8-3-9-17-36)44(35-14-6-2-7-15-35)58(45)47(53)37-21-25-39(60)26-22-37/h1-9,12-27,29,42-47,60-61H,28,30-31H2,(H,56,62)(H3,54,55,65)/t42-,43+,44+,45+,46-,47-,53+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]1C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C30H26N4O5/c1-30-21(26(36)33(27(30)37)18-9-4-3-5-10-18)16-22-20(14-15-32-28(38)31(2)29(39)34(22)32)25(30)24-19-11-7-6-8-17(19)12-13-23(24)35/h3-14,21-22,25,35H,15-16H2,1-2H3/t21-,22+,25+,30+/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=C4CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7C=NC(=C7Cl)Cl
InChI: InChI=1S/C45H44Cl2N4O6S/c1-29-12-22-37(23-13-29)58(54,55)50-39(24-31-8-4-3-5-9-31)44(53)48-25-36-10-6-7-11-38(36)33-18-20-35(21-19-33)45-56-40(26-51-28-49-42(46)43(51)47)30(2)41(57-45)34-16-14-32(27-52)15-17-34/h3-23,28,30,39-41,45,50,52H,24-27H2,1-2H3,(H,48,53)/t30-,39+,40+,41+,45+/m0/s1
SMILES: CCOC(=O)[C@@]12C=C([C@H]3[C@@H]1CC[C@@H]([C@@H]2COC(=O)C)C3=O)COCC4=CC=CC=C4
InChI: InChI=1S/C24H28O6/c1-3-29-23(27)24-11-17(13-28-12-16-7-5-4-6-8-16)21-19(24)10-9-18(22(21)26)20(24)14-30-15(2)25/h4-8,11,18-21H,3,9-10,12-14H2,1-2H3/t18-,19-,20-,21-,24-/m0/s1
SMILES: CC1=CC=CC=C1NC(=O)[C@H]2[C@@H](C(=C(N[C@]2(C)O)SCC(=O)N)C#N)C3=CC=CS3
InChI: InChI=1S/C21H22N4O3S2/c1-12-6-3-4-7-14(12)24-19(27)18-17(15-8-5-9-29-15)13(10-22)20(25-21(18,2)28)30-11-16(23)26/h3-9,17-18,25,28H,11H2,1-2H3,(H2,23,26)(H,24,27)/t17-,18+,21+/m0/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O
InChI: InChI=1S/C18H21NO5/c1-2-24-18(23)10-5-7-13(8-6-10)19-16(20)14-11-3-4-12(9-11)15(14)17(21)22/h5-8,11-12,14-15H,2-4,9H2,1H3,(H,19,20)(H,21,22)/t11-,12+,14-,15+/m1/s1
SMILES: C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H21N3O6/c24-19-11-12-26(23(29)25-19)20-13-17(32-22(28)16-9-5-2-6-10-16)18(31-20)14-30-21(27)15-7-3-1-4-8-15/h1-12,17-18,20H,13-14H2,(H2,24,25,29)/t17-,18+,20+/m1/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CCO)O)O
InChI: InChI=1S/C10H15N3O5/c11-6-1-3-13(10(17)12-6)9-8(16)7(15)5(18-9)2-4-14/h1,3,5,7-9,14-16H,2,4H2,(H2,11,12,17)/t5-,7-,8-,9-/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@@H]1CN(C2CCCCC2)C(=O)C3=CC4=C(C=C3)OCC4
InChI: InChI=1S/C22H29NO4/c1-2-26-22(25)19-13-17(19)14-23(18-6-4-3-5-7-18)21(24)16-8-9-20-15(12-16)10-11-27-20/h8-9,12,17-19H,2-7,10-11,13-14H2,1H3/t17-,19-/m1/s1
SMILES: CN(C)C(=O)[C@H]1[C@H](C2=C(N1S(=O)(=O)C3=CC(=C(C=C3)OC)OC)C=CC(=C2)Cl)C4=CC=CC=C4Cl
InChI: InChI=1S/C25H24Cl2N2O5S/c1-28(2)25(30)24-23(17-7-5-6-8-19(17)27)18-13-15(26)9-11-20(18)29(24)35(31,32)16-10-12-21(33-3)22(14-16)34-4/h5-14,23-24H,1-4H3/t23-,24+/m0/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)OCC(=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C33H22BrNO5/c34-20-14-12-18(13-15-20)26(36)17-40-33(39)19-6-5-7-21(16-19)35-31(37)29-27-22-8-1-2-9-23(22)28(30(29)32(35)38)25-11-4-3-10-24(25)27/h1-16,27-30H,17H2/t27?,28?,29-,30+
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@@H]3CSC4=CC=CC=C4C3=NC5=CC=CC=C5S2
InChI: InChI=1S/C23H19NS2/c1-15-10-12-16(13-11-15)23-18-14-25-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)C)C2=CC(=C(C(=C2OCC=C)OC)C)OCC=C)CC[C@H](C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C38H68O6Si2/c1-18-22-40-32-24-30(36(41-23-19-2)35(39-13)28(32)5)34-29(6)33(44-46(16,17)38(10,11)12)27(4)31(43-34)21-20-26(3)25-42-45(14,15)37(7,8)9/h18-19,24,26-27,29,31,33-34H,1-2,20-23,25H2,3-17H3/t26-,27-,29+,31+,33-,34+/m0/s1