EdisonScientific/glyph-datasets huggingface dataset:
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(CC5=C(C4)C(=C(OC5C6=CC=CC=C6)N)C#N)C)C
InChI: InChI=1S/C37H52N2O/c1-23(2)10-9-11-24(3)31-16-17-32-27-15-14-26-20-28-29(21-37(26,5)33(27)18-19-36(31,32)4)34(25-12-7-6-8-13-25)40-35(39)30(28)22-38/h6-8,12-13,23-24,26-27,31-34H,9-11,14-21,39H2,1-5H3/t24-,26+,27+,31-,32+,33+,34?,36-,37+/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC#CC3=CC=CC=C3)CC#CC4=CC=CC=C4)CC5=CC=CC=C5)O)O
InChI: InChI=1S/C37H34N2O3/c40-35-33(27-31-19-9-3-10-20-31)38(25-13-23-29-15-5-1-6-16-29)37(42)39(26-14-24-30-17-7-2-8-18-30)34(36(35)41)28-32-21-11-4-12-22-32/h1-12,15-22,33-36,40-41H,25-28H2/t33-,34-,35+,36+/m1/s1
SMILES: CO[C@@H]1[C@H]2[C@H]([C@H]3[C@H](O1)CO[C@H](O3)C4=CC=CC=C4)O[C@@H](SCO2)C5=CC=CC=C5
InChI: InChI=1S/C22H24O6S/c1-23-21-19-18(28-22(29-13-25-19)15-10-6-3-7-11-15)17-16(26-21)12-24-20(27-17)14-8-4-2-5-9-14/h2-11,16-22H,12-13H2,1H3/t16-,17-,18+,19-,20-,21+,22+/m1/s1
SMILES: COC1=CC=CC=C1NC(=O)[C@H]2[C@@H](NC(=O)NC2=C)C3=CC=C(C=C3)N4CCOCC4
InChI: InChI=1S/C23H26N4O4/c1-15-20(22(28)25-18-5-3-4-6-19(18)30-2)21(26-23(29)24-15)16-7-9-17(10-8-16)27-11-13-31-14-12-27/h3-10,20-21H,1,11-14H2,2H3,(H,25,28)(H2,24,26,29)/t20-,21+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)COC2=C(C=C(C=C2)Cl)Br
InChI: InChI=1S/C17H21BrClNO4/c1-11-4-2-3-5-14(11)20-16(21)9-24-17(22)10-23-15-7-6-12(19)8-13(15)18/h6-8,11,14H,2-5,9-10H2,1H3,(H,20,21)/t11-,14-/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)N[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)C
InChI: InChI=1S/C15H23NO4/c1-8-4-5-11-9(2)12(17)16-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11+,13-,14+,15-/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@H](N3C(=NC(=N3)SC)NC2=C1)C4=C(C=C(C=C4)Cl)Cl)C
InChI: InChI=1S/C18H18Cl2N4OS/c1-18(2)7-12-14(13(25)8-18)15(10-5-4-9(19)6-11(10)20)24-16(21-12)22-17(23-24)26-3/h4-7,14-15H,8H2,1-3H3,(H,21,22,23)/t14-,15+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NCC4=CC=NC=C4)CCC5[C@@]3(C=CC6=NC=CN56)C
InChI: InChI=1S/C27H34N4O/c1-26-11-7-21-19(3-6-23-27(21,2)12-8-24-29-15-16-31(23)24)20(26)4-5-22(26)25(32)30-17-18-9-13-28-14-10-18/h8-10,12-16,19-23H,3-7,11,17H2,1-2H3,(H,30,32)/t19-,20-,21-,22+,23?,26-,27+/m0/s1
SMILES: CCOC(=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/C58H62N2O8/c1-3-33-65-58-54(60(57(63)64-4-2)38-45-24-16-23-42-20-10-11-25-48(42)45)37-52(59-66-39-40-17-6-5-7-18-40)50-35-44(22-12-14-31-61)49(26-13-15-32-62)55(56(50)58)51-36-47(29-30-53(51)68-58)67-46-28-27-41-19-8-9-21-43(41)34-46/h3,5-11,16-21,23-25,27-30,34-36,44,49,54-56,61-62H,1,4,12-15,22,26,31-33,37-39H2,2H3/t44-,49+,54-,55+,56+,58+/m0/s1
SMILES: C[C@@H]1[C@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CCC5=CC(=O)CC[C@]45C)C)CC(=O)OC
InChI: InChI=1S/C25H36O4/c1-14-20(13-22(27)28-4)29-21-12-19-17-6-5-15-11-16(26)7-9-24(15,2)18(17)8-10-25(19,3)23(14)21/h11,14,17-21,23H,5-10,12-13H2,1-4H3/t14-,17-,18+,19+,20-,21+,23+,24+,25+/m1/s1
SMILES: CCCCCCCC(=O)N(CCC1=C(C=CC(=C1)OC)OC)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=CC=CC=C3I)C(=O)NCCO
InChI: InChI=1S/C33H45IN2O7/c1-4-5-6-7-8-13-31(38)36(18-16-23-20-25(41-2)14-15-28(23)42-3)27-21-24(33(40)35-17-19-37)22-30(32(27)39)43-29-12-10-9-11-26(29)34/h9-12,14-15,20,22,27,30,32,37,39H,4-8,13,16-19,21H2,1-3H3,(H,35,40)/t27-,30+,32+/m1/s1
SMILES: CN1CC[C@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC6=CC=CC=C6C=C5)CCCCO)CCCCO)OCC=C)N(C)C(=O)CCC7CCCC7
InChI: InChI=1S/C50H66N2O7/c1-6-29-56-50-45(52(5)46(55)26-21-34-15-7-8-16-34)33-43(51-59-49(2,3)4)41-31-37(19-11-13-27-53)40(20-12-14-28-54)47(48(41)50)42-32-39(24-25-44(42)58-50)57-38-23-22-35-17-9-10-18-36(35)30-38/h6,9-10,17-18,22-25,30-32,34,37,40,45,47-48,53-54H,1,7-8,11-16,19-21,26-29,33H2,2-5H3/t37-,40+,45-,47+,48+,50+/m0/s1
SMILES: CC[C@H](C)/C=C/C=C/C(=O)O[C@H]1C=CC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C
InChI: InChI=1S/C24H32O3/c1-7-17(4)10-8-9-11-23(26)27-22-13-12-19-14-21(25)20(16(2)3)15-24(19,6)18(22)5/h8-14,17-18,20,22H,2,7,15H2,1,3-6H3/b10-8+,11-9+/t17-,18-,20-,22-,24+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O
InChI: InChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)20-6-9-10(14)11(15)12(16)13(17)21-9/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1
SMILES: C1C[C@@]2(C[C@@H](CO2)C3=C(C=CC(=C3)OC(F)(F)F)O)[C@@H](NC1)C4=CC=CC=C4
InChI: InChI=1S/C21H22F3NO3/c22-21(23,24)28-16-7-8-18(26)17(11-16)15-12-20(27-13-15)9-4-10-25-19(20)14-5-2-1-3-6-14/h1-3,5-8,11,15,19,25-26H,4,9-10,12-13H2/t15-,19-,20+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)ON2C5=CC=CC=C5
InChI: InChI=1S/C26H23N3O5/c1-16(30)27-18-10-8-17(9-11-18)23-22-24(34-29(23)20-6-4-3-5-7-20)26(32)28(25(22)31)19-12-14-21(33-2)15-13-19/h3-15,22-24H,1-2H3,(H,27,30)/t22-,23-,24-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@H]1CC(N([C@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OCC2=CC=CC=C2)O
InChI: InChI=1S/C28H51NO5Si2/c1-20(2)36(21(3)4,22(5)6)34-25-17-26(30)29(24(25)19-33-35(10,11)28(7,8)9)27(31)32-18-23-15-13-12-14-16-23/h12-16,20-22,24-26,30H,17-19H2,1-11H3/t24-,25-,26?/m0/s1
SMILES: CN(CC1=CC=CC=C1)[C@@H]2CCC3=C([C@H]2O)C=CC(=C3NC=O)OCC4=CC=CC=C4
InChI: InChI=1S/C26H28N2O3/c1-28(16-19-8-4-2-5-9-19)23-14-12-21-22(26(23)30)13-15-24(25(21)27-18-29)31-17-20-10-6-3-7-11-20/h2-11,13,15,18,23,26,30H,12,14,16-17H2,1H3,(H,27,29)/t23-,26-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC=C3)S(=O)(=O)C)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC(=C(C=C5)F)F)C
InChI: InChI=1S/C37H43F2NO5S/c1-25-8-7-18-36(2)32(17-19-37(36,43)24-40(46(3,44)45)23-26-9-5-4-6-10-26)30-15-12-27(20-29(41)14-11-25)21-31(30)35(42)28-13-16-33(38)34(39)22-28/h4-6,8-10,12-13,15-16,21-22,29,32,41,43H,7,11,14,17-20,23-24H2,1-3H3/t29-,32-,36-,37+/m0/s1
SMILES: CC(=C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N1[C@@H]([C@@H](C1=O)NC(=O)COC2=CC=CC=C2)S
InChI: InChI=1S/C18H19Cl3N2O5S/c1-10(2)14(17(26)28-9-18(19,20)21)23-15(25)13(16(23)29)22-12(24)8-27-11-6-4-3-5-7-11/h3-7,13-14,16,29H,1,8-9H2,2H3,(H,22,24)/t13-,14-,16-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)/C=C/C2=CC(=C(C=C2)OCC=C)OC
InChI: InChI=1S/C22H31N3O3S/c1-5-13-28-19-11-9-17(14-20(19)27-4)10-12-21(26)24-25-22(29)23-18-8-6-7-15(2)16(18)3/h5,9-12,14-16,18H,1,6-8,13H2,2-4H3,(H,24,26)(H2,23,25,29)/b12-10+/t15-,16-,18-/m1/s1
SMILES: CC(=CC/C=C(\C)/[C@@H]1[C@H]2CCCC[C@@H]2C[C@@H]1O)C
InChI: InChI=1S/C17H28O/c1-12(2)7-6-8-13(3)17-15-10-5-4-9-14(15)11-16(17)18/h7-8,14-18H,4-6,9-11H2,1-3H3/b13-8+/t14-,15+,16+,17-/m1/s1
SMILES: CC1=C(SC(=C1C(=O)OC)NC(=O)[C@@H]2C[C@H]2C3=CC=CC=C3)C
InChI: InChI=1S/C18H19NO3S/c1-10-11(2)23-17(15(10)18(21)22-3)19-16(20)14-9-13(14)12-7-5-4-6-8-12/h4-8,13-14H,9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)N6CCOCC6)C7=CC(=C(C(=C7)OC)O)OC
InChI: InChI=1S/C35H34N2O8/c1-18-14-26(38)25-17-24-22(29(31(25)32(18)39)19-15-27(43-2)33(40)28(16-19)44-3)8-9-23-30(24)35(42)37(34(23)41)21-6-4-20(5-7-21)36-10-12-45-13-11-36/h4-8,14-16,23-24,29-30,40H,9-13,17H2,1-3H3/t23-,24+,29-,30-/m0/s1
SMILES: COC1=CC(=C(C=C1)[C@@H]2[C@@H]3CCCC[C@]3(CCN2CC#N)O)OC
InChI: InChI=1S/C19H26N2O3/c1-23-14-6-7-15(17(13-14)24-2)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/t16-,18+,19+/m0/s1
SMILES: C1C[C@@H]([C@@H](C[C@H]1C(=O)NC2=CC=CC3=C2N=C(C=C3)C#N)O)NCC4=NC5=C(C=C4)SCC(=O)N5
InChI: InChI=1S/C25H24N6O3S/c26-11-16-6-4-14-2-1-3-19(23(14)28-16)30-25(34)15-5-8-18(20(32)10-15)27-12-17-7-9-21-24(29-17)31-22(33)13-35-21/h1-4,6-7,9,15,18,20,27,32H,5,8,10,12-13H2,(H,30,34)(H,29,31,33)/t15-,18-,20+/m0/s1
SMILES: C[C@H](CCC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI: InChI=1S/C33H50N2O7/c1-19(4-13-30(39)34-28(18-36)31(40)20-5-8-22(9-6-20)35(41)42)25-11-12-26-24-10-7-21-16-23(37)14-15-32(21,2)27(24)17-29(38)33(25,26)3/h5-6,8-9,19,21,23-29,31,36-38,40H,4,7,10-18H2,1-3H3,(H,34,39)/t19-,21-,23-,24+,25-,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES: C[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C(=O)N[C@H](C3=CC=CC=C3)C(=O)OC)[C@@]1(C)CC[C@](C)(C=C)O
InChI: InChI=1S/C29H41NO4/c1-7-27(3,33)18-19-28(4)20(2)15-16-23-22(28)14-11-17-29(23,5)26(32)30-24(25(31)34-6)21-12-9-8-10-13-21/h7-10,12-14,20,23-24,33H,1,11,15-19H2,2-6H3,(H,30,32)/t20-,23+,24-,27+,28+,29+/m1/s1
SMILES: C[C@H]1[C@H](N=C(O1)C2=C(C=CC=C2F)F)C3=CC=C(C=C3)Br
InChI: InChI=1S/C16H12BrF2NO/c1-9-15(10-5-7-11(17)8-6-10)20-16(21-9)14-12(18)3-2-4-13(14)19/h2-9,15H,1H3/t9-,15-/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CCF
InChI: InChI=1S/C28H29FN2O3/c29-10-12-31-20-4-2-1-3-18(20)19-14-28(33)22-13-17-7-8-21(32)25-23(17)27(28,26(34-25)24(19)31)9-11-30(22)15-16-5-6-16/h1-4,7-8,16,22,26,32-33H,5-6,9-15H2/t22?,26-,27-,28+/m0/s1
SMILES: CCC[C@H]\1[C@@H](N[C@@H](C/C1=N\O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O/c1-2-9-17-19(22-23)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21,23H,2,9,14H2,1H3/b22-19+/t17-,18+,20+/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=C(C=C3)F)(C)C(=O)OCC
InChI: InChI=1S/C18H21FN2O4/c1-4-21-15(22)12-13(16(21)23)18(3,17(24)25-5-2)20-14(12)10-6-8-11(19)9-7-10/h6-9,12-14,20H,4-5H2,1-3H3/p+1/t12-,13+,14+,18+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)NCC2=CC=CC=C2)O.C1=CC=C(C=C1)[C@@H](C(=O)O)O
InChI: InChI=1S/C13H19NO.C8H8O3/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6-7,12-15H,4-5,8-10H2;1-5,7,9H,(H,10,11)/t12-,13+;7-/m00/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OCOCCCCCCCCCCBr
InChI: InChI=1S/C28H39BrN2O7/c1-21-18-31(28(34)30-26(21)32)25-17-23(24(38-25)19-36-27(33)22-13-9-8-10-14-22)37-20-35-16-12-7-5-3-2-4-6-11-15-29/h8-10,13-14,18,23-25H,2-7,11-12,15-17,19-20H2,1H3,(H,30,32,34)/t23-,24+,25+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O
InChI: InChI=1S/C15H20O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12(16)13-14(20-11)22-15(2,3)21-13/h4-7,11-14,16H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
SMILES: C1[C@@]23C=C[C@@H](O2)[C@@H]([C@H]3C(=O)N1C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)[O-]
InChI: InChI=1S/C22H19NO4/c24-20-18-17(21(25)26)16-11-12-22(18,27-16)13-23(20)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-19H,13H2,(H,25,26)/p-1/t16-,17+,18+,22-/m1/s1
SMILES: C[C@@H]1[C@H](OC(O1)(C)C)C[C@@H]2CC(=CC(=O)O2)[C@@H]([C@H](C(C)(C)CS(=O)(=O)C3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
InChI: InChI=1S/C36H62O9SSi2/c1-26-30(44-36(7,8)43-26)23-28-21-27(22-31(37)42-28)32(41-25-40-19-20-47(9,10)11)33(45-48(12,13)34(2,3)4)35(5,6)24-46(38,39)29-17-15-14-16-18-29/h14-18,22,26,28,30,32-33H,19-21,23-25H2,1-13H3/t26-,28+,30-,32+,33-/m1/s1
SMILES: CC1(OCCO1)[C@H]2[C@@H](N(C2=O)CC3=CC=CC=C3)COS(=O)(=O)C
InChI: InChI=1S/C16H21NO6S/c1-16(21-8-9-22-16)14-13(11-23-24(2,19)20)17(15(14)18)10-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C
InChI: InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1
SMILES: C[C@@H]1[C@@H]([NH+](CCC1(NC(=O)C)NC(=O)C)C)C2=CC=CC=C2
InChI: InChI=1S/C17H25N3O2/c1-12-16(15-8-6-5-7-9-15)20(4)11-10-17(12,18-13(2)21)19-14(3)22/h5-9,12,16H,10-11H2,1-4H3,(H,18,21)(H,19,22)/p+1/t12-,16-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)SC2=CC=CC=C2)[C@@H](CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O)C
InChI: InChI=1S/C29H36O4SSi/c1-28(2,3)35(23-17-11-7-12-18-23,24-19-13-8-14-20-24)31-21-25(30)26-27(33-29(4,5)32-26)34-22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3/t25-,26+,27+/m1/s1
SMILES: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O[C@@H]3CCCC[C@H]3N4CCCCC4)C5=CC=CC=C5
InChI: InChI=1S/C28H31NO4/c1-19-25(30)21-13-10-14-22(27(21)33-26(19)20-11-4-2-5-12-20)28(31)32-24-16-7-6-15-23(24)29-17-8-3-9-18-29/h2,4-5,10-14,23-24H,3,6-9,15-18H2,1H3/t23-,24-/m1/s1
SMILES: CC(C)(C)OC(=O)NC1=NC(=CS1)/C(=N/OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6=O)SCSC7=NN(C=N7)C)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C53H48N8O8S4/c1-52(2,3)68-51(65)57-50-55-39(30-70-50)41(59-69-53(36-24-14-7-15-25-36,37-26-16-8-17-27-37)38-28-18-9-19-29-38)45(62)56-42-46(63)61-43(40(31-73(66)47(42)61)71-33-72-49-54-32-60(4)58-49)48(64)67-44(34-20-10-5-11-21-34)35-22-12-6-13-23-35/h5-30,32,42,44,47H,31,33H2,1-4H3,(H,56,62)(H,55,57,65)/b59-41-/t42-,47-,73?/m1/s1
SMILES: C1[C@@H]([C@@H](OC1O)COCC2=CC=CC=C2)COCC3=CC=CC=C3
InChI: InChI=1S/C20H24O4/c21-20-11-18(14-22-12-16-7-3-1-4-8-16)19(24-20)15-23-13-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19+,20?/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC=C(C=C5)OCCO)C(=O)N(C4=O)CCCCCC(=O)O)Cl
InChI: InChI=1S/C29H32Cl2N2O8/c1-32-26(39)28(30)15-20-18(23(29(28,31)27(32)40)16-6-8-17(9-7-16)41-14-13-34)10-11-19-22(20)25(38)33(24(19)37)12-4-2-3-5-21(35)36/h6-10,19-20,22-23,34H,2-5,11-15H2,1H3,(H,35,36)/t19-,20+,22-,23-,28+,29-/m0/s1
SMILES: COC1=CC=C(C=C1)NC(=O)[C@H]2[C@@H](NC(=O)NC2=C)C3=CC=C(C=C3)C(F)(F)F
InChI: InChI=1S/C20H18F3N3O3/c1-11-16(18(27)25-14-7-9-15(29-2)10-8-14)17(26-19(28)24-11)12-3-5-13(6-4-12)20(21,22)23/h3-10,16-17H,1H2,2H3,(H,25,27)(H2,24,26,28)/t16-,17+/m1/s1
SMILES: C[C@@H]([C@@H]1[C@H](C[C@@H](O1)OC)OCC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C21H23NO7/c1-14(28-21(23)16-8-10-17(11-9-16)22(24)25)20-18(12-19(26-2)29-20)27-13-15-6-4-3-5-7-15/h3-11,14,18-20H,12-13H2,1-2H3/t14-,18-,19+,20+/m0/s1
SMILES: CCCCCC(CC[C@@H]1[C@H](C[C@H]([C@@H]1CCCCC(=O)OC)O)O)O
InChI: InChI=1S/C19H36O5/c1-3-4-5-8-14(20)11-12-16-15(17(21)13-18(16)22)9-6-7-10-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/t14?,15-,16+,17-,18+/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC(=C)CC4)C
InChI: InChI=1S/C21H34O/c1-14-5-6-15-7-8-16-17(19(15,2)13-14)9-11-20(3)18(16)10-12-21(20,4)22/h15-18,22H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19+,20-,21+/m1/s1
SMILES: CC(C)C1=C[C@@]23CC[C@H]4[C@@]([C@@H]2C[C@@H]1[C@@H]([C@@H]3C(=O)[O-])C(=O)[O-])(CCC[C@@]4(C)C(=O)[O-])C
InChI: InChI=1S/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/p-3/t13-,15-,16-,17-,18+,22-,23+,24-/m0/s1
SMILES: CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C
InChI: InChI=1S/C24H29ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18+,19+,22-,23+,24+/m1/s1
SMILES: C1C[C@H]2[C@H](NC(=S)NC2=C(C1)C3=NCCN3)C4=CC=CC=C4
InChI: InChI=1S/C17H20N4S/c22-17-20-14(11-5-2-1-3-6-11)12-7-4-8-13(15(12)21-17)16-18-9-10-19-16/h1-3,5-6,12,14H,4,7-10H2,(H,18,19)(H2,20,21,22)/t12-,14+/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)OCC6=CC=C(C=C6)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)O
InChI: InChI=1S/C41H43N3O18/c1-17-33(49)23(44-40(57)60-16-18-6-8-19(9-7-18)42-39(56)43-22(38(54)55)10-11-27(47)48)12-28(61-17)62-25-14-41(58,26(46)15-45)13-21-30(25)37(53)32-31(35(21)51)34(50)20-4-3-5-24(59-2)29(20)36(32)52/h3-9,17,22-23,25,28,33,45,49,51,53,58H,10-16H2,1-2H3,(H,44,57)(H,47,48)(H,54,55)(H2,42,43,56)/t17-,22-,23-,25-,28-,33+,41-/m0/s1
SMILES: CCN(CC)CCCN1CC[C@@H]2[C@H](C1)[C@@H](C3=CC=CC=C23)C4=CC=CC=C4
InChI: InChI=1S/C25H34N2/c1-3-26(4-2)16-10-17-27-18-15-22-21-13-8-9-14-23(21)25(24(22)19-27)20-11-6-5-7-12-20/h5-9,11-14,22,24-25H,3-4,10,15-19H2,1-2H3/t22-,24-,25+/m0/s1
SMILES: C[C@H]1[C@](O1)(C)C(=O)[C@@H]([C@H](C2=CC=C(C=C2)Cl)Br)Br
InChI: InChI=1S/C13H13Br2ClO2/c1-7-13(2,18-7)12(17)11(15)10(14)8-3-5-9(16)6-4-8/h3-7,10-11H,1-2H3/t7-,10-,11+,13+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=C(C=C(C=C7)O)OC)Cl)C8=C(C(=C(C(=C8F)F)F)F)F)Cl
InChI: InChI=1S/C43H31Cl2F5N2O8/c1-58-23-11-15-28(59-2)20(16-23)7-4-19-5-8-21(9-6-19)51-38(54)26-14-13-24-27(30(26)39(51)55)18-42(44)40(56)52(37-35(49)33(47)32(46)34(48)36(37)50)41(57)43(42,45)31(24)25-12-10-22(53)17-29(25)60-3/h4-13,15-17,26-27,30-31,53H,14,18H2,1-3H3/t26-,27+,30-,31+,42+,43-/m0/s1
SMILES: CC1=C(SC=N1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C4=CC=CC=C4)SC2)C(=O)O
InChI: InChI=1S/C20H17N3O4S2/c1-11-14(29-10-21-11)8-7-13-9-28-19-15(18(25)23(19)16(13)20(26)27)22-17(24)12-5-3-2-4-6-12/h2-8,10,15,19H,9H2,1H3,(H,22,24)(H,26,27)/b8-7+/t15-,19-/m1/s1
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)CN3[C@H]4C[C@@H](CC[C@H]4C[C@H]3C(=O)OC)O
InChI: InChI=1S/C22H33N3O3/c1-23-9-11-24(12-10-23)18-6-3-16(4-7-18)15-25-20-14-19(26)8-5-17(20)13-21(25)22(27)28-2/h3-4,6-7,17,19-21,26H,5,8-15H2,1-2H3/t17-,19+,20-,21-/m0/s1
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N(C(=O)[C@@]34[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)NCC=C)C(=O)OCC9=CC=C(C=C9)[N+](=O)[O-]
InChI: InChI=1S/C55H46N4O11/c1-3-30-56-51(61)46-48-52(62)70-49(39-12-8-5-9-13-39)47(38-10-6-4-7-11-38)58(48)50(40-21-27-43(28-22-40)68-32-31-60)55(46)44-33-36(15-14-35-18-25-42(67-2)26-19-35)20-29-45(44)57(53(55)63)54(64)69-34-37-16-23-41(24-17-37)59(65)66/h3-13,16-29,33,46-50,60H,1,30-32,34H2,2H3,(H,56,61)/t46-,47-,48-,49+,50+,55-/m1/s1
SMILES: C[C@@]\1([C@H]2C[C@H](C2(C)C)C/C1=N\[C@H](CCOC3CCCCO3)P(=O)(OC)OC)O
InChI: InChI=1S/C20H36NO6P/c1-19(2)14-12-15(19)20(3,22)16(13-14)21-17(28(23,24-4)25-5)9-11-27-18-8-6-7-10-26-18/h14-15,17-18,22H,6-13H2,1-5H3/b21-16+/t14-,15-,17-,18?,20-/m0/s1
SMILES: COC(=O)[C@H]1[C@H]([C@]2([C@@]13C(=O)C=C(O3)C4=CC=CC=C4)C(=O)C=C(O2)C5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C26H20O8/c1-31-23(29)21-22(24(30)32-2)26(20(28)14-18(34-26)16-11-7-4-8-12-16)25(21)19(27)13-17(33-25)15-9-5-3-6-10-15/h3-14,21-22H,1-2H3/t21-,22+,25-,26+
SMILES: CC(C)[C@]1([C@@H](C2=C(N1CC3=CC=CC=C3)N=C4C=CC=CN4C2=O)NC5=CC=CC=C5)C(=O)OC
InChI: InChI=1S/C28H28N4O3/c1-19(2)28(27(34)35-3)24(29-21-14-8-5-9-15-21)23-25(32(28)18-20-12-6-4-7-13-20)30-22-16-10-11-17-31(22)26(23)33/h4-17,19,24,29H,18H2,1-3H3/t24-,28+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H59N3O9SSi3/c1-20-17-34(27(36)33-25(20)35)26-24(42-47(15,16)30(8,9)10)31(22(32)19-44(37,38)43-31)23(40-26)21(41-46(13,14)29(5,6)7)18-39-45(11,12)28(2,3)4/h17,19,21,23-24,26H,18,32H2,1-16H3,(H,33,35,36)/t21?,23-,24+,26-,31?/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)NN=C3C(=O)OC
InChI: InChI=1S/C14H13N3O4/c1-7-3-5-8(6-4-7)17-12(18)9-10(13(17)19)15-16-11(9)14(20)21-2/h3-6,9-10,15H,1-2H3/t9-,10-/m0/s1
SMILES: C1CCC(CC1)NC(=O)C2[C@@H]([C@H](CN2C(=O)C3=CN=CC=C3)O)O
InChI: InChI=1S/C17H23N3O4/c21-13-10-20(17(24)11-5-4-8-18-9-11)14(15(13)22)16(23)19-12-6-2-1-3-7-12/h4-5,8-9,12-15,21-22H,1-3,6-7,10H2,(H,19,23)/t13-,14?,15+/m0/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@H]2C(=O)NC3=CC=CC(=C3)C(=O)O)C(=O)OCC(C(F)F)(F)F
InChI: InChI=1S/C19H17F4NO5/c20-18(21)19(22,23)8-29-17(28)14-10-5-4-9(6-10)13(14)15(25)24-12-3-1-2-11(7-12)16(26)27/h1-5,7,9-10,13-14,18H,6,8H2,(H,24,25)(H,26,27)/t9-,10+,13+,14+/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)NC=O
InChI: InChI=1S/C15H19NO6/c1-19-15-11(16-8-17)12(18)13-10(21-15)7-20-14(22-13)9-5-3-2-4-6-9/h2-6,8,10-15,18H,7H2,1H3,(H,16,17)/t10-,11-,12-,13-,14-,15-/m1/s1
SMILES: CC(=CCC/C(=C/CC/C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/C)/C)C
InChI: InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b23-11+,24-17+/t25-,29-,30-,31+,35-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)N2CCN(CC2)C3=CC=CC=C3C
InChI: InChI=1S/C22H35N3O/c1-16-9-7-10-20(18(16)3)23-22(26)19(4)24-12-14-25(15-13-24)21-11-6-5-8-17(21)2/h5-6,8,11,16,18-20H,7,9-10,12-15H2,1-4H3,(H,23,26)/t16-,18-,19+,20+/m0/s1
SMILES: CCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCCC[C@H]2CN3CCCCC3.Cl
InChI: InChI=1S/C23H36N2O3.ClH/c1-2-17-27-22-14-8-7-12-20(22)24-23(26)28-21-13-6-3-5-11-19(21)18-25-15-9-4-10-16-25;/h7-8,12,14,19,21H,2-6,9-11,13,15-18H2,1H3,(H,24,26);1H/t19-,21+;/m0./s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2C(=O)O[C@@H]3CC(=C[C@@H]4[C@H]3OCO4)C(=O)NCCO)C
InChI: InChI=1S/C26H29NO10/c1-26(2)13-33-25(32)22(26)37-20(29)8-7-15-5-3-4-6-17(15)24(31)36-19-12-16(23(30)27-9-10-28)11-18-21(19)35-14-34-18/h3-8,11,18-19,21-22,28H,9-10,12-14H2,1-2H3,(H,27,30)/t18-,19-,21-,22+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)F)Cl
InChI: InChI=1S/C18H23ClFNO3/c1-10-5-4-6-16(11(10)2)21-17(22)12(3)24-18(23)14-8-7-13(20)9-15(14)19/h7-12,16H,4-6H2,1-3H3,(H,21,22)/t10-,11+,12+,16-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3C[C@@H]5[C@H]4C(=O)C=C6C5CCCC6)C)C
InChI: InChI=1S/C29H40O4/c1-16(30)33-19-10-11-28(2)18(13-19)8-9-21-23(28)15-26(32)29(3)24(21)14-22-20-7-5-4-6-17(20)12-25(31)27(22)29/h12,18-24,27H,4-11,13-15H2,1-3H3/t18-,19-,20?,21+,22-,23-,24-,27-,28-,29+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=C(C([C@H](C(=O)N2)C#N)(C)C)C#N
InChI: InChI=1S/C19H26N4O2S/c1-11-7-5-6-8-15(11)22-16(24)12(2)26-18-14(10-21)19(3,4)13(9-20)17(25)23-18/h11-13,15H,5-8H2,1-4H3,(H,22,24)(H,23,25)/t11-,12-,13+,15+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=CC(=C6)C=O)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)C9=CC=C(C=C9)C#N
InChI: InChI=1S/C58H61N3O9/c1-2-30-67-58-53(61(57(65)42-24-22-39(36-59)23-25-42)37-44-17-12-16-41-14-3-4-19-47(41)44)35-51(60-70-54-21-7-10-31-66-54)49-33-43(15-5-8-28-62)48(20-6-9-29-63)55(56(49)58)50-34-46(26-27-52(50)69-58)68-45-18-11-13-40(32-45)38-64/h2-4,11-14,16-19,22-27,32-34,38,43,48,53-56,62-63H,1,5-10,15,20-21,28-31,35,37H2/t43-,48+,53-,54?,55+,56+,58+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCC[NH+]2CN3C4=CC=CC=C4C(=O)C3=O
InChI: InChI=1S/C18H22N2O2/c21-17-14-8-2-4-10-16(14)20(18(17)22)12-19-11-5-7-13-6-1-3-9-15(13)19/h2,4,8,10,13,15H,1,3,5-7,9,11-12H2/p+1/t13-,15-/m0/s1
SMILES: CCOC(=O)[C@@]1(CCC=C[C@H]1N2C(=O)CCC2=O)P(=O)(OCC)OCC
InChI: InChI=1S/C17H26NO7P/c1-4-23-16(21)17(26(22,24-5-2)25-6-3)12-8-7-9-13(17)18-14(19)10-11-15(18)20/h7,9,13H,4-6,8,10-12H2,1-3H3/t13-,17+/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]([C@@H]4N2C(=O)C(=O)N4CC(=O)N[C@H]5[C@H]([C@H]6[C@@H](COC(O6)C7=CC=CC=C7)O[C@@H]5OC)OCC8=CC=CC=C8)OC(O3)(C)C)C
InChI: InChI=1S/C37H45N3O12/c1-36(2)47-18-22-26(50-36)29-30(52-37(3,4)51-29)31-39(32(42)33(43)40(22)31)16-24(41)38-25-28(45-17-20-12-8-6-9-13-20)27-23(48-35(25)44-5)19-46-34(49-27)21-14-10-7-11-15-21/h6-15,22-23,25-31,34-35H,16-19H2,1-5H3,(H,38,41)/t22-,23-,25+,26-,27-,28-,29+,30+,31+,34?,35+/m1/s1
SMILES: COC1=CC=CC(=C1)[C@@H]2CCN(C[C@@H]2O)C(=O)NC34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C23H32N2O3/c1-28-19-4-2-3-18(10-19)20-5-6-25(14-21(20)26)22(27)24-23-11-15-7-16(12-23)9-17(8-15)13-23/h2-4,10,15-17,20-21,26H,5-9,11-14H2,1H3,(H,24,27)/t15?,16?,17?,20-,21-,23?/m0/s1
SMILES: CC(=O)[C@]12CCCC[C@H]1C[C@H]([C@H]2C3=CC=CC=C3)[Si](C)(C)C
InChI: InChI=1S/C20H30OSi/c1-15(21)20-13-9-8-12-17(20)14-18(22(2,3)4)19(20)16-10-6-5-7-11-16/h5-7,10-11,17-19H,8-9,12-14H2,1-4H3/t17-,18+,19+,20+/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)CNC(=O)C4=CC=CC=C4)CN5CC6(CC5CC(C6)(C)C)C
InChI: InChI=1S/C37H46N2O4/c1-25-32(21-39-24-37(4)19-31(39)18-36(2,3)23-37)42-35(43-33(25)28-14-12-27(22-40)13-15-28)30-16-10-26(11-17-30)20-38-34(41)29-8-6-5-7-9-29/h5-17,25,31-33,35,40H,18-24H2,1-4H3,(H,38,41)/t25-,31?,32+,33+,35+,37?/m0/s1
SMILES: COC1=CC=C(C=C1)CN2C(=O)[C@H]3[C@@H](N[C@]4([C@@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CC(=O)N
InChI: InChI=1S/C23H21ClN4O5/c1-33-13-5-2-11(3-6-13)10-28-20(30)18-16(9-17(25)29)27-23(19(18)21(28)31)14-8-12(24)4-7-15(14)26-22(23)32/h2-8,16,18-19,27H,9-10H2,1H3,(H2,25,29)(H,26,32)/t16-,18-,19-,23-/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)CC5=CC=CO5
InChI: InChI=1S/C16H15NO3/c18-14-12-10-3-4-11(16(10)5-6-16)13(12)15(19)17(14)8-9-2-1-7-20-9/h1-4,7,10-13H,5-6,8H2/t10-,11+,12-,13+