EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=C(C=C(C=C1)CC2=NN=C(O2)SCC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)OC
InChI: InChI=1S/C20H25N3O4S/c1-25-16-6-4-13(9-17(16)26-2)10-19-22-23-20(27-19)28-11-18(24)21-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,21,24)/t12-,14-,15+/m0/s1
SMILES: CCOC[C@H]1[C@@H]2CC[C@@H](N2)C[C@H]1C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C16H21Cl2NO/c1-2-20-9-13-12(8-11-4-6-16(13)19-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16,19H,2,4,6,8-9H2,1H3/t11-,12+,13-,16+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)NC3=NC=NC4=C3N=CN=C4OC)CO)C
InChI: InChI=1S/C15H19N5O5/c1-15(2)24-10-7(4-21)23-14(11(10)25-15)20-12-8-9(17-5-18-12)13(22-3)19-6-16-8/h5-7,10-11,14,21H,4H2,1-3H3,(H,17,18,20)/t7-,10-,11-,14-/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)C(C(F)(F)F)O)COP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)C
InChI: InChI=1S/C22H26F3O7P/c1-21(2)31-18(19(32-21)20(26)22(23,24)25)15-30-33(27,28-13-16-9-5-3-6-10-16)29-14-17-11-7-4-8-12-17/h3-12,18-20,26H,13-15H2,1-2H3/t18-,19+,20?/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@H](C)C(=O)NCC3=CC=C(C=C3)C
InChI: InChI=1S/C22H29N3O5/c1-14-7-9-17(10-8-14)12-23-19(27)16(3)30-18(26)13-25-20(28)22(24-21(25)29)11-5-4-6-15(22)2/h7-10,15-16H,4-6,11-13H2,1-3H3,(H,23,27)(H,24,29)/t15-,16+,22-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=NO[C@H]3[C@]24C=C[C@@H](C=C3)N5N4C(=O)N(C5=O)C)C(=O)C
InChI: InChI=1S/C20H19N5O4/c1-12-4-6-14(7-5-12)23-17(13(2)26)21-29-16-9-8-15-10-11-20(16,23)25-19(28)22(3)18(27)24(15)25/h4-11,15-16H,1-3H3/t15-,16-,20-/m1/s1
SMILES: CN1C(=NN=C1SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)C4=CC=NC=C4
InChI: InChI=1S/C19H25N5OS/c1-23-18(15-6-9-20-10-7-15)21-22-19(23)26-13-17(25)24-11-8-14-4-2-3-5-16(14)12-24/h6-7,9-10,14,16H,2-5,8,11-13H2,1H3/t14-,16+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)[C@H](COC(=O)C)[C@H](CSC6=NN=CS6)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C47H56N3O8PS2Si/c1-32(58-62(7,8)47(3,4)5)41-42(39(29-56-33(2)51)40(52)30-60-46-49-48-31-61-46)50(43(41)53)44(45(54)57-28-34-24-26-35(55-6)27-25-34)59(36-18-12-9-13-19-36,37-20-14-10-15-21-37)38-22-16-11-17-23-38/h9-27,31-32,39-42,52H,28-30H2,1-8H3/t32-,39-,40+,41-,42-/m1/s1
SMILES: CC1=C(C2=NC(=C(C=C2C=C1)COC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)Cl)C
InChI: InChI=1S/C22H23ClN2O4/c1-12-7-8-14-9-15(20(23)24-19(14)13(12)2)11-29-18(26)10-25-21(27)16-5-3-4-6-17(16)22(25)28/h7-9,16-17H,3-6,10-11H2,1-2H3/t16-,17+
SMILES: C1[C@@H]2[C@H](C3=CC=CC=C31)OC4=C(O2)C(=C(C(=C4Cl)Cl)Cl)Cl
InChI: InChI=1S/C15H8Cl4O2/c16-9-10(17)12(19)15-14(11(9)18)20-8-5-6-3-1-2-4-7(6)13(8)21-15/h1-4,8,13H,5H2/t8-,13+/m1/s1
SMILES: CCOC1=CC=C(C=C1)N2C[C@H](CC2=O)C(=O)OC3=CC=CC(=C3)N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O
InChI: InChI=1S/C27H26N2O6/c1-2-34-20-12-10-18(11-13-20)28-16-17(14-24(28)30)27(33)35-21-7-5-6-19(15-21)29-25(31)22-8-3-4-9-23(22)26(29)32/h3-7,10-13,15,17,22-23H,2,8-9,14,16H2,1H3/t17-,22-,23+/m0/s1
SMILES: [2H]/C(=C/1\C[C@@]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)([2H])C([2H])([2H])[2H])/C([2H])([2H])[2H]
InChI: InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1/i1D3,2D3,4D,10D
SMILES: C[C@@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C17H19NO2/c1-10-7-8-11(2)14(9-10)18-16(19)13-6-4-5-12(3)15(13)17(18)20/h4-5,7-9,12-13,15H,6H2,1-3H3/t12-,13-,15-/m1/s1
SMILES: CC1=CN2[C@H]3[C@H]([C@H]4[C@H](S3)CO[Si](O[Si](O4)(C(C)C)C(C)C)(C(C)C)C(C)C)OC2=NC1=O
InChI: InChI=1S/C22H38N2O5SSi2/c1-12(2)31(13(3)4)26-11-17-18(28-32(29-31,14(5)6)15(7)8)19-21(30-17)24-10-16(9)20(25)23-22(24)27-19/h10,12-15,17-19,21H,11H2,1-9H3/t17-,18-,19+,21-/m1/s1
SMILES: CCC(=O)N(CC1CC1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C22H28N2O5/c1-2-18(26)24(12-13-7-8-13)16-11-15(22(28)23-9-10-25)19-14-5-3-4-6-17(14)29-21(19)20(16)27/h3-6,11,13,16,19-21,25,27H,2,7-10,12H2,1H3,(H,23,28)/t16-,19+,20+,21+/m1/s1
SMILES: C1CO[C@@H](O[C@@H]1[C@H]2[C@H](O2)C(=O)O)C3=CC=CC=C3
InChI: InChI=1S/C13H14O5/c14-12(15)11-10(18-11)9-6-7-16-13(17-9)8-4-2-1-3-5-8/h1-5,9-11,13H,6-7H2,(H,14,15)/t9-,10-,11-,13-/m0/s1
SMILES: C1C=C([C@@H](CC12O[C@@H]([C@H](O2)CC3=CC=CC=C3)CC4=CC=CC=C4)C5=CNC6=CC=CC=C65)Br
InChI: InChI=1S/C30H28BrNO2/c31-26-15-16-30(19-24(26)25-20-32-27-14-8-7-13-23(25)27)33-28(17-21-9-3-1-4-10-21)29(34-30)18-22-11-5-2-6-12-22/h1-15,20,24,28-29,32H,16-19H2/t24-,28+,29+/m0/s1
SMILES: C1C[C@@H]2C[C@H](N([C@@H]2C1)C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C23H25NO4/c25-22(27-15-17-8-3-1-4-9-17)21-14-19-12-7-13-20(19)24(21)23(26)28-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20-,21+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OCCCC1=[N+]([C@H]([C@@H](N1C)C2=CC=CC=C2)C3=CC=CC=C3)C
InChI: InChI=1S/C26H39N2OSi/c1-26(2,3)30(6,7)29-20-14-19-23-27(4)24(21-15-10-8-11-16-21)25(28(23)5)22-17-12-9-13-18-22/h8-13,15-18,24-25H,14,19-20H2,1-7H3/q+1/t24-,25-/m0/s1
SMILES: CCCCOP(=O)(OCCCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C(C)(C)C
InChI: InChI=1S/C40H55O10P/c1-6-8-25-46-51(42,47-26-9-7-2)50-38-37(49-39(41)40(3,4)5)36(45-29-33-23-17-12-18-24-33)35(44-28-32-21-15-11-16-22-32)34(48-38)30-43-27-31-19-13-10-14-20-31/h10-24,34-38H,6-9,25-30H2,1-5H3/t34-,35-,36+,37-,38+/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCCCN2CCCC2=O)C3=CN(C4=CC=CC=C43)C(=O)C)CCOCCOCCO
InChI: InChI=1S/C31H43N3O8/c1-3-41-31-24(11-16-39-18-19-40-17-15-35)25(26-21-34(22(2)36)27-9-5-4-8-23(26)27)20-28(42-31)30(38)32-12-7-14-33-13-6-10-29(33)37/h4-5,8-9,20-21,24-25,31,35H,3,6-7,10-19H2,1-2H3,(H,32,38)/t24-,25+,31-/m1/s1
SMILES: C1=C[C@@H]([C@H]([C@@H]([C@H]1NCC2=CC=C(C=C2)O)O)O)O
InChI: InChI=1S/C13H17NO4/c15-9-3-1-8(2-4-9)7-14-10-5-6-11(16)13(18)12(10)17/h1-6,10-18H,7H2/t10-,11-,12+,13+/m0/s1
SMILES: C1C=C(C[C@H]([C@@H]1C(=O)[O-])C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])[O-])Cl
InChI: InChI=1S/C14H13ClN2O6/c15-7-1-3-9(14(20)21)10(5-7)13(19)16-11-6-8(17(22)23)2-4-12(11)18/h1-2,4,6,9-10,18H,3,5H2,(H,16,19)(H,20,21)/p-2/t9-,10-/m1/s1
SMILES: C[N@+]12CC[C@@H](C[C@H]1C3=C(CC2)C4=CC=CC=C4N3)C5OCCO5.[I-]
InChI: InChI=1S/C19H25N2O2.HI/c1-21-8-6-13(19-22-10-11-23-19)12-17(21)18-15(7-9-21)14-4-2-3-5-16(14)20-18;/h2-5,13,17,19-20H,6-12H2,1H3;1H/q+1;/p-1/t13-,17-,21+;/m0./s1
SMILES: CC1CCC[C@@H]2[C@@H](O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)[13CH3])O)/C(=C/C3=CSC(=N3)C)/C
InChI: InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14?,16?,19-,20?,21+,22?,24?/m1/s1/i5+1/t14?,16?,19-,20?,21+,22?,24?,26?
SMILES: CC(=O)N[C@H]([C@@H]1[C@H]2[C@@H]([C@H](O1)OC)OC(O2)(C)C)C3=CC=CO3
InChI: InChI=1S/C15H21NO6/c1-8(17)16-10(9-6-5-7-19-9)11-12-13(14(18-4)20-11)22-15(2,3)21-12/h5-7,10-14H,1-4H3,(H,16,17)/t10-,11+,12-,13-,14-/m0/s1
SMILES: COCCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCC=C)O)O)OCC2=CC(=CC=C2)OC
InChI: InChI=1S/C21H31NO7/c1-4-9-28-18-13-21(12-17(23)19(18)24,20(25)22-8-10-26-2)29-14-15-6-5-7-16(11-15)27-3/h4-7,11,17-19,23-24H,1,8-10,12-14H2,2-3H3,(H,22,25)/t17-,18+,19-,21+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C3N2C=C(C=C3Cl)C(F)(F)F
InChI: InChI=1S/C16H18ClF3N4OS/c1-9-4-2-3-5-12(9)21-13(25)8-26-15-23-22-14-11(17)6-10(7-24(14)15)16(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,21,25)/t9-,12-/m0/s1
SMILES: CCOC(=O)N(CCOCCO)[C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCCSC5=CC=CC=C5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C46H66N2O10S/c1-6-25-56-46-41(48(44(52)54-7-2)21-26-53-27-24-51)32-39(47-58-45(3,4)5)37-30-33(15-11-13-22-49)36(18-12-14-23-50)42(43(37)46)38-31-34(19-20-40(38)57-46)55-28-29-59-35-16-9-8-10-17-35/h6,8-10,16-17,19-20,30-31,33,36,41-43,49-51H,1,7,11-15,18,21-29,32H2,2-5H3/t33-,36+,41-,42+,43+,46+/m0/s1
SMILES: C1[C@@H]([C@]1(COCC2=CC=CC=C2)COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H26O5/c28-25(22-12-6-2-7-13-22)31-18-24-16-27(24,19-30-17-21-10-4-1-5-11-21)20-32-26(29)23-14-8-3-9-15-23/h1-15,24H,16-20H2/t24-,27-/m1/s1
SMILES: CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O
InChI: InChI=1S/C20H26O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,14,22-23H,5-7,9H2,1-4H3,(H,24,25)/t14-,20+/m0/s1
SMILES: C[C@H]1CN(CC[C@H]1NC2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O
InChI: InChI=1S/C20H26N2O/c1-16-14-22(15-20(23)17-8-4-2-5-9-17)13-12-19(16)21-18-10-6-3-7-11-18/h2-11,16,19-21,23H,12-15H2,1H3/t16-,19+,20-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2CCN(CC2)C3=CC=CC=C3
InChI: InChI=1S/C20H31N3O/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3,(H,21,24)/t16-,17-,19+/m1/s1
SMILES: C[C@H](CNCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C28H47NO/c1-18(2)16-29-17-19(3)21-9-10-22-20-8-11-24-26(4,5)25(30)13-15-28(24,7)23(20)12-14-27(21,22)6/h10,18-19,21,24-25,29-30H,8-9,11-17H2,1-7H3/t19-,21-,24+,25+,27-,28-/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CO[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)C
InChI: InChI=1S/C17H28O10/c1-16(2)24-11-8(6-22-14-10(20)9(19)7(18)5-21-14)23-15-13(12(11)25-16)26-17(3,4)27-15/h7-15,18-20H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13-,14-,15-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C)OP(=O)(O)OP(=O)(O)O)F
InChI: InChI=1S/C11H18FN2O12P3/c1-6-4-14(11(16)13-10(6)15)9-3-7(12)8(24-9)5-23-27(2,17)25-29(21,22)26-28(18,19)20/h4,7-9H,3,5H2,1-2H3,(H,21,22)(H,13,15,16)(H2,18,19,20)/t7-,8+,9+,27?/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)C)CSC5=CC=CC=[N+]5[O-]
InChI: InChI=1S/C33H34N2O5S/c1-22-30(21-41-31-8-3-4-17-35(31)38)39-33(40-32(22)27-11-9-24(20-36)10-12-27)28-15-13-26(14-16-28)29-7-5-6-25(18-29)19-34-23(2)37/h3-18,22,30,32-33,36H,19-21H2,1-2H3,(H,34,37)/t22-,30+,32+,33+/m1/s1
SMILES: CCCCCCCC(=O)N(CCCOC(C)C)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C31H49IN2O8/c1-5-6-7-8-9-11-28(37)34(13-10-15-41-21(2)3)25-18-23(31(39)33-12-14-35)19-26(29(25)38)42-30-24(32)16-22(20-36)17-27(30)40-4/h16-17,19,21,25-26,29,35-36,38H,5-15,18,20H2,1-4H3,(H,33,39)/t25-,26+,29+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)[C@@]7(CO[C@@H]7[C@H]8[C@@H]3O8)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C47H49NO14/c1-24-30(59-43(55)33(51)32(27-16-10-7-11-17-27)48-41(53)28-18-12-8-13-19-28)22-47(56)40(61-42(54)29-20-14-9-15-21-29)36-45(6,37(52)34(58-25(2)49)31(24)44(47,4)5)38-35(60-38)39-46(36,23-57-39)62-26(3)50/h7-21,30,32-36,38-40,51,56H,22-23H2,1-6H3,(H,48,53)/t30-,32-,33+,34+,35+,36-,38-,39+,40-,45+,46+,47+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C=C(C=C2)N)Cl)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H25ClN2O9/c1-9(24)23-17-19(30-12(4)27)18(29-11(3)26)16(8-28-10(2)25)32-20(17)31-15-6-5-13(22)7-14(15)21/h5-7,16-20H,8,22H2,1-4H3,(H,23,24)/t16-,17-,18-,19-,20-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3([C@H]([C@H]5C[C@H]5C4)O)C)C
InChI: InChI=1S/C22H34O3/c1-12(23)25-19-7-6-17-15-5-4-14-10-13-11-16(13)20(24)22(14,3)18(15)8-9-21(17,19)2/h13-20,24H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CN[C@H]2C=C([C@H]([C@@H]([C@@H]2O)O)O)CO)O)N[C@H]3C=C([C@H]([C@@H]([C@@H]3O)O)O)CO)O
InChI: InChI=1S/C21H36N2O12/c1-34-21-18(31)12(23-10-3-8(6-25)14(27)20(33)16(10)29)17(30)11(35-21)4-22-9-2-7(5-24)13(26)19(32)15(9)28/h2-3,9-33H,4-6H2,1H3/t9-,10-,11+,12-,13+,14+,15+,16+,17+,18-,19-,20-,21-/m0/s1
SMILES: CC(=O)OC1=CC=CC(=C1)N2C(=O)[C@H]3[C@@H](C2=O)[C@]4(C=C[C@]3(O4)C)C
InChI: InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-5-11(9-12)19-15(21)13-14(16(19)22)18(3)8-7-17(13,2)24-18/h4-9,13-14H,1-3H3/t13-,14+,17-,18-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(OCC2=CC=CC=C2)OC[C@@H](C(=O)OCC=C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C42H46NO17P/c1-6-20-51-40(48)35(43-42(49)53-22-34-32-18-12-10-16-30(32)31-17-11-13-19-33(31)34)23-55-61(50,54-21-29-14-8-7-9-15-29)60-41-39(58-28(5)47)38(57-27(4)46)37(56-26(3)45)36(59-41)24-52-25(2)44/h6-19,34-39,41H,1,20-24H2,2-5H3,(H,43,49)/t35-,36+,37+,38-,39-,41+,61?/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NNC(=N2)COC3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H25ClN4O2S/c1-12-4-3-5-16(13(12)2)21-18(25)11-27-19-22-17(23-24-19)10-26-15-8-6-14(20)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23,24)/t12-,13+,16-/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O
InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
SMILES: COC/1CCCN2[C@H]3C4=C[C@H]([C@@H]5[C@@]3(CN(CCCC/C=C\CC4)CC5)C=C2/C=C1)C6=NC=CC7=C6NC8=CC=CC=C78
InChI: InChI=1S/C37H44N4O/c1-42-28-12-10-21-41-27(15-16-28)24-37-25-40-20-9-5-3-2-4-6-11-26(36(37)41)23-31(32(37)18-22-40)34-35-30(17-19-38-34)29-13-7-8-14-33(29)39-35/h2,4,7-8,13-17,19,23-24,28,31-32,36,39H,3,5-6,9-12,18,20-22,25H2,1H3/b4-2-,16-15-/t28?,31-,32-,36+,37+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=C(C=CC(=C6)Br)O)C(=O)C=C(C5=O)C)(O)O
InChI: InChI=1S/C29H23BBrNO7/c1-13-9-23(34)26-21(27(13)35)12-19-17(24(26)20-11-15(31)5-8-22(20)33)6-7-18-25(19)29(37)32(28(18)36)16-4-2-3-14(10-16)30(38)39/h2-6,8-11,18-19,24-25,33,38-39H,7,12H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: C1CC[C@]2(CCN([C@@H]([C@H]2C1)C3=CC4=C(C=C3)OCO4)CC(=O)NCC5=CC=CO5)O
InChI: InChI=1S/C23H28N2O5/c26-21(24-13-17-4-3-11-28-17)14-25-10-9-23(27)8-2-1-5-18(23)22(25)16-6-7-19-20(12-16)30-15-29-19/h3-4,6-7,11-12,18,22,27H,1-2,5,8-10,13-15H2,(H,24,26)/t18-,22-,23-/m1/s1
SMILES: COC(=O)C1=C[C@H]2[C@H]3[C@@H]([C@@H]1OC2=O)C(=O)N(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C17H13NO6/c1-23-16(21)10-7-9-11-12(13(10)24-17(9)22)15(20)18(14(11)19)8-5-3-2-4-6-8/h2-7,9,11-13H,1H3/t9-,11-,12-,13+/m0/s1
SMILES: C1CCN2C[C@@]34C[C@@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@@H]6CCCC4N6
InChI: InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17?,18+,19+,20+/m0/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C6=CC(=C(C=C6N=C5Cl)Cl)Cl)O)OC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C50H39Cl3N2O4/c51-40-31-42-43(32-41(40)52)55(48(53)54-42)47-45(56)46(59-50(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)44(58-47)33-57-49(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-32,44-47,56H,33H2/t44-,45-,46-,47-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=C2[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)NC4=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C24H21NO2/c1-13-3-7-15(8-4-13)19(16-9-5-14(2)6-10-16)20-17-11-12-18(20)22-21(17)23(26)25-24(22)27/h3-12,17-18,21-22H,1-2H3,(H,25,26,27)/t17-,18+,21+,22-
SMILES: C1CCC(C1)NC2=C3C(=NC(=N2)NC(=O)CCC4=CC=CC=C4)N(C=N3)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C24H30N6O5/c31-12-16-19(33)20(34)23(35-16)30-13-25-18-21(26-15-8-4-5-9-15)28-24(29-22(18)30)27-17(32)11-10-14-6-2-1-3-7-14/h1-3,6-7,13,15-16,19-20,23,31,33-34H,4-5,8-12H2,(H2,26,27,28,29,32)/t16-,19-,20-,23-/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@@H]3CCN(C[C@@H]3C(=O)O)CC#CC4=C(C(=CC(=C4)F)F)F
InChI: InChI=1S/C28H25F3N2O4/c1-37-20-5-6-25-22(15-20)21(8-10-32-25)26(34)7-4-17-9-12-33(16-23(17)28(35)36)11-2-3-18-13-19(29)14-24(30)27(18)31/h5-6,8,10,13-15,17,23H,4,7,9,11-12,16H2,1H3,(H,35,36)/t17-,23+/m1/s1
SMILES: CCO[C@H]1[C@@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C25H32F3N3O6/c1-5-36-23-16(13-18(32)37-23)29-21(34)17-11-8-12-31(17)22(35)19(24(2,3)4)30-20(33)14-9-6-7-10-15(14)25(26,27)28/h6-7,9-10,16-17,19,23H,5,8,11-13H2,1-4H3,(H,29,34)(H,30,33)/t16-,17+,19-,23-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=CSC(=N3)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C21H23ClN2O3S/c22-16-8-3-6-15(11-16)20-23-17(13-28-20)21(26)27-12-19(25)24-10-4-7-14-5-1-2-9-18(14)24/h3,6,8,11,13-14,18H,1-2,4-5,7,9-10,12H2/t14-,18-/m0/s1
SMILES: C1[C@@H]2[C@H](C[C@H]([C@H]1Br)Br)C(=O)N(C2=O)C3=CC=CC=C3C(=O)[O-]
InChI: InChI=1S/C15H13Br2NO4/c16-10-5-8-9(6-11(10)17)14(20)18(13(8)19)12-4-2-1-3-7(12)15(21)22/h1-4,8-11H,5-6H2,(H,21,22)/p-1/t8-,9+,10+,11-
SMILES: CCOC(=O)CNC(=O)NCC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CSC5=NC=CN5C
InChI: InChI=1S/C35H40N4O6S/c1-4-43-31(41)20-38-34(42)37-19-28-7-5-6-8-29(28)25-13-15-27(16-14-25)33-44-30(22-46-35-36-17-18-39(35)3)23(2)32(45-33)26-11-9-24(21-40)10-12-26/h5-18,23,30,32-33,40H,4,19-22H2,1-3H3,(H2,37,38,42)/t23-,30+,32+,33+/m0/s1
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=C5C(=C4)N=C(O5)N(C)C)C(F)(F)F)O)O
InChI: InChI=1S/C22H22ClF3N8O5/c1-27-18(37)15-12(35)13(36)19(38-15)34-7-29-11-16(31-20(23)32-17(11)34)28-6-8-4-9(22(24,25)26)14-10(5-8)30-21(39-14)33(2)3/h4-5,7,12-13,15,19,35-36H,6H2,1-3H3,(H,27,37)(H,28,31,32)/t12-,13+,15-,19+/m0/s1
SMILES: C1CC1C2(O[C@H]3[C@H]4C[C@]5([C@@H]([C@H]3O2)ON([C@H]5C(=O)O4)CC6=CC=CC=C6C=CCO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C(=O)NCCC(=O)NCCO)C8CC8
InChI: InChI=1S/C37H49N3O14/c41-14-13-38-25(43)11-12-39-35(48)36-16-23-29-30(53-37(52-29,21-7-8-21)22-9-10-22)32(36)54-40(31(36)33(47)50-23)17-20-5-2-1-4-19(20)6-3-15-49-34-28(46)27(45)26(44)24(18-42)51-34/h1-6,21-24,26-32,34,41-42,44-46H,7-18H2,(H,38,43)(H,39,48)/t23-,24-,26+,27+,28-,29+,30+,31+,32-,34+,36+/m1/s1
SMILES: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OC
InChI: InChI=1S/C26H32O12/c1-34-18-6-3-13(9-19(18)35-2)7-15-12-36-25(32)26(15,33)10-14-4-5-17(16(28)8-14)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21-,22-,23+,24+,26-/m0/s1
SMILES: C1C=CC[C@@H]2[C@H]1CN(C[C@]2(CCCO)CO)[C@@H](CO)C3=CC=CC=C3
InChI: InChI=1S/C21H31NO3/c23-12-6-11-21(16-25)15-22(13-18-9-4-5-10-19(18)21)20(14-24)17-7-2-1-3-8-17/h1-5,7-8,18-20,23-25H,6,9-16H2/t18-,19-,20+,21-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=CC=CC7=CC=CC=C76)C(=O)OC8=CC9=CC=CC=C9C=C8)O)C(=C5)C(=O)C1=CC=CC=C1)O)C
InChI: InChI=1S/C51H51NO5/c1-47-24-21-39(53)30-49(47)27-28-51(42(31-49)45(54)36-13-4-3-5-14-36)43(47)22-25-48(2)44(51)23-26-50(48,56)33-52(32-38-17-10-16-35-12-8-9-18-41(35)38)46(55)57-40-20-19-34-11-6-7-15-37(34)29-40/h3-20,27-29,31,39,43-44,53,56H,21-26,30,32-33H2,1-2H3/t39?,43-,44-,47-,48+,49+,50-,51-/m1/s1
SMILES: CC(C)C[C@H]1C[C@@H](N([C@H]([C@@H]1CCO)P(=O)(OC)OC)C(=O)OC(C)(C)C)C(=O)OC
InChI: InChI=1S/C20H38NO8P/c1-13(2)11-14-12-16(18(23)26-6)21(19(24)29-20(3,4)5)17(15(14)9-10-22)30(25,27-7)28-8/h13-17,22H,9-12H2,1-8H3/t14-,15+,16+,17-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)O
InChI: InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1
SMILES: CCCN1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CN=CC=C3
InChI: InChI=1S/C20H20N6/c1-2-7-26-8-5-15-16(9-21)19(24)20(12-22,13-23)18(17(15)11-26)14-4-3-6-25-10-14/h3-6,10,16-18,24H,2,7-8,11H2,1H3/t16?,17-,18+/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)CCC(=O)O)O
InChI: InChI=1S/C30H21Cl2F5N2O8/c1-47-15-5-2-10(8-14(15)40)18-11-3-4-12-17(26(44)38(25(12)43)7-6-16(41)42)13(11)9-29(31)27(45)39(28(46)30(18,29)32)24-22(36)20(34)19(33)21(35)23(24)37/h2-3,5,8,12-13,17-18,40H,4,6-7,9H2,1H3,(H,41,42)/t12-,13+,17-,18-,29+,30-/m0/s1
SMILES: CC(CC1CC(CC(=O)O1)O)C2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C31H48O8/c1-16(10-22-13-21(35)14-28(36)39-22)23-6-7-24-29-25(15-27(31(23,24)5)38-18(3)33)30(4)9-8-20(34)11-19(30)12-26(29)37-17(2)32/h16,19-27,29,34-35H,6-15H2,1-5H3/t16?,19-,20+,21?,22?,23?,24-,25-,26+,27-,29-,30-,31+/m0/s1
SMILES: C[C@H]1C(=O)CC[C@]2([C@@]13[C@H]([C@H]([C@H]4[C@@H]2OC(O4)(C)C)C(O3)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C24H42O5Si/c1-14-15(25)12-13-23(9)19-17(26-22(7,8)27-19)16-18(24(14,23)29-21(16,5)6)28-30(10,11)20(2,3)4/h14,16-19H,12-13H2,1-11H3/t14-,16-,17-,18-,19-,23+,24-/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH2+]CCC4=CC=CC=C4OC
InChI: InChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,18-20,22,25H,1,6-7,10-15H2,2-3H3/p+1/t18-,19-,20-,22-,24-/m1/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)[C@@H]3[C@@H]([C@@H]([C@@H]3C(=O)O[C@H]4C[C@@H]5CC[C@H]([C@H]4C(=O)OC)N5C)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OC
InChI: InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)30(22-13-9-6-10-14-22)34(33)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].CC1=C(SSC1=S)C2=NC=CN=C2
InChI: InChI=1S/C10H13N5O4.C8H6N2S3/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);2-4H,1H3/t6-,7+,8+;/m0./s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NCC3=CC(=CC=C3)OC
InChI: InChI=1S/C19H25N3O4/c1-13-6-3-4-9-19(13)17(24)22(18(25)21-19)12-16(23)20-11-14-7-5-8-15(10-14)26-2/h5,7-8,10,13H,3-4,6,9,11-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,19+/m0/s1
SMILES: C[C@@](CCC1=CC=CC=C1)([C@H]2C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)C)OC)O
InChI: InChI=1S/C30H35NO4/c1-27(33,12-11-19-7-5-4-6-8-19)22-18-28-13-14-30(22,34-3)26-29(28)15-16-31(2)23(28)17-20-9-10-21(32)25(35-26)24(20)29/h4-10,13-14,22-23,26,32-33H,11-12,15-18H2,1-3H3/t22-,23-,26-,27-,28-,29+,30-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@H]([C@H]2[C@@H]([C@H](C[C@](O2)(C(=O)OC)SC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)O)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C32H44O9SSi/c1-30(2,3)43(7,8)41-23-19-32(29(35)36-6,42-22-17-13-10-14-18-22)40-27(25(23)33)26(24-20-37-31(4,5)39-24)38-28(34)21-15-11-9-12-16-21/h9-18,23-27,33H,19-20H2,1-8H3/t23-,24+,25+,26+,27+,32+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C4=NC=NC(=C4N=N3)N)COCC5=CC=CC=C5)C
InChI: InChI=1S/C19H22N6O4/c1-19(2)28-14-12(9-26-8-11-6-4-3-5-7-11)27-18(15(14)29-19)25-17-13(23-24-25)16(20)21-10-22-17/h3-7,10,12,14-15,18H,8-9H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
SMILES: C[C@@H]1[C@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=C(C=C(C=C5C)C)C
InChI: InChI=1S/C27H27NO/c1-15-13-16(2)26(17(3)14-15)28-27(29)24-18(4)23-19-9-5-7-11-21(19)25(24)22-12-8-6-10-20(22)23/h5-14,18,23-25H,1-4H3,(H,28,29)/t18-,23?,24+,25?/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](OC(=C2S(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C31H26O4S/c1-21-13-17-23(18-14-21)27-30(28(32)24-9-5-3-6-10-24)35-29(25-11-7-4-8-12-25)31(27)36(33,34)26-19-15-22(2)16-20-26/h3-20,27,30H,1-2H3/t27-,30+/m1/s1
SMILES: C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C/C=C\CCC(=O)O)/C=N/NC(=O)NC3=CC=CC=C3
InChI: InChI=1S/C20H25N3O4/c24-19(25)10-6-2-5-9-15-16(18-12-11-17(15)27-18)13-21-23-20(26)22-14-7-3-1-4-8-14/h1-5,7-8,13,15-18H,6,9-12H2,(H,24,25)(H2,22,23,26)/b5-2-,21-13+/t15-,16+,17+,18-/m1/s1
SMILES: CCCCCOC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=CC=CC=C4Br)O2
InChI: InChI=1S/C20H22BrNO4/c1-2-3-6-11-25-19(24)16-15-9-10-20(26-15)12-22(18(23)17(16)20)14-8-5-4-7-13(14)21/h4-5,7-10,15-17H,2-3,6,11-12H2,1H3/t15-,16+,17+,20-/m1/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)C=C)O
InChI: InChI=1S/C36H25Cl2F5N2O7/c1-4-14-5-7-15(8-6-14)44-31(47)18-10-9-17-19(22(18)32(44)48)13-35(37)33(49)45(30-28(42)26(40)25(39)27(41)29(30)43)34(50)36(35,38)24(17)23-20(46)11-16(51-2)12-21(23)52-3/h4-9,11-12,18-19,22,24,46H,1,10,13H2,2-3H3/t18-,19+,22-,24+,35+,36-/m0/s1
SMILES: C=CCOC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCCl)OCC=C
InChI: InChI=1S/C42H61ClN2O11/c1-3-21-51-31-14-15-36-34(28-31)39-32(12-6-9-19-47)30(11-5-8-18-46)27-33-35(44-56-38-13-7-10-23-52-38)29-37(42(55-36,40(33)39)54-22-4-2)45(17-25-50-26-20-48)41(49)53-24-16-43/h3-4,14-15,27-28,30,32,37-40,46-48H,1-2,5-13,16-26,29H2/t30-,32+,37-,38?,39+,40+,42+/m0/s1