EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C/C(=C/1\[C@@H]2C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@](C1(C)C)(O2)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)/COC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O
InChI: InChI=1S/C44H47NO13/c1-24(22-54-40(52)33(48)32(26-15-9-6-10-16-26)45-38(50)27-17-11-7-12-18-27)31-34-36(49)42(5)29(47)21-30-43(23-55-30,57-25(2)46)35(42)37(44(53,58-34)41(31,3)4)56-39(51)28-19-13-8-14-20-28/h6-20,29-30,32-35,37,47-48,53H,21-23H2,1-5H3,(H,45,50)/b31-24-/t29-,30+,32-,33+,34+,35?,37-,42+,43-,44+/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=C(C=C6)C=CC7CCC8C(C7)O8)C(=O)NCCO)C9CC9
InChI: InChI=1S/C33H40N2O8/c36-14-13-34-31(38)32-16-25-26-27(42-33(41-26,21-8-9-21)22-10-11-22)29(32)43-35(28(32)30(37)40-25)17-20-5-2-18(3-6-20)1-4-19-7-12-23-24(15-19)39-23/h1-6,19,21-29,36H,7-17H2,(H,34,38)/t19?,23?,24?,25-,26+,27+,28+,29-,32+/m1/s1
SMILES: C[C@@H]1CN(C[C@H]1N)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CN=C5)C(F)(F)F
InChI: InChI=1S/C29H29F3N8O/c1-17-3-6-22(10-26(17)39-28-36-8-7-25(38-28)21-11-34-16-35-12-21)37-27(41)19-4-5-20(23(9-19)29(30,31)32)14-40-13-18(2)24(33)15-40/h3-12,16,18,24H,13-15,33H2,1-2H3,(H,37,41)(H,36,38,39)/t18-,24-/m1/s1
SMILES: CCCCC1=CC2=C(S1)C(=O)N[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)OC)OC
InChI: InChI=1S/C21H25NO3S/c1-4-5-6-13-10-15-19-14-11-18(25-3)17(24-2)9-12(14)7-8-16(19)22-21(23)20(15)26-13/h9-11,16,19H,4-8H2,1-3H3,(H,22,23)/t16-,19+/m0/s1
SMILES: CC[C@H](C)[C@H]1C(=O)NCC(C2=CC=C(C=C2)O[C@@H]3CCN([C@@H]3C(=O)N1)C(=O)OC(C)(C)C)[Se]C4=CC=CC=C4
InChI: InChI=1S/C30H39N3O5Se/c1-6-19(2)25-27(34)31-18-24(39-22-10-8-7-9-11-22)20-12-14-21(15-13-20)37-23-16-17-33(26(23)28(35)32-25)29(36)38-30(3,4)5/h7-15,19,23-26H,6,16-18H2,1-5H3,(H,31,34)(H,32,35)/t19-,23+,24?,25-,26-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CCCC[C@]23CCCC[C@H]3O
InChI: InChI=1S/C18H27NO3S/c1-14-8-10-15(11-9-14)23(21,22)19-16-6-2-4-12-18(16)13-5-3-7-17(18)20/h8-11,16-17,19-20H,2-7,12-13H2,1H3/t16-,17+,18-/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=C(C=C(C=C3)Br)F
InChI: InChI=1S/C16H14BrFN2O3/c17-9-5-6-13(12(18)7-9)19-14(21)8-20-15(22)10-3-1-2-4-11(10)16(20)23/h1-2,5-7,10-11H,3-4,8H2,(H,19,21)/t10-,11-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)OCC(=O)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C19H17Cl3N2O5/c20-10-7-13(21)17(14(22)8-10)23-15(25)9-29-16(26)5-6-24-18(27)11-3-1-2-4-12(11)19(24)28/h1-2,7-8,11-12H,3-6,9H2,(H,23,25)/t11-,12+
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)C=CCO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)OCO5
InChI: InChI=1S/C38H47N3O14/c1-40(24(34(47)39-12-13-42)16-22-7-3-2-4-8-22)37(49)38-17-25-30-31(52-20-51-30)33(38)55-41(32(38)35(48)53-25)18-23-10-5-9-21(15-23)11-6-14-50-36-29(46)28(45)27(44)26(19-43)54-36/h2-11,15,24-33,36,42-46H,12-14,16-20H2,1H3,(H,39,47)/t24-,25-,26-,27+,28+,29-,30+,31+,32+,33-,36+,38+/m1/s1
SMILES: CCCCN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C39H45NO4/c1-2-3-24-40-35-34(29-41-25-30-16-8-4-9-17-30)37(42-26-31-18-10-5-11-19-31)39(44-28-33-22-14-7-15-23-33)38(36(35)40)43-27-32-20-12-6-13-21-32/h4-23,34-39H,2-3,24-29H2,1H3/t34-,35+,36+,37+,38-,39-,40?/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C=CC[C@@H]2O)CCC4=C(C(=O)C=C[C@]34C)O
InChI: InChI=1S/C20H26O3/c1-19-11-9-16(21)18(23)15(19)7-6-12-13-4-3-5-17(22)20(13,2)10-8-14(12)19/h3-4,9,11-14,17,22-23H,5-8,10H2,1-2H3/t12-,13-,14-,17-,19+,20-/m0/s1
SMILES: CC(C)C[C@@H]1[C@H](CCCOC2=CC=C(C[C@H](NC1=O)C(=O)NCC(=O)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C=C2)C(=O)NO.[111In]
InChI: InChI=1S/C39H60N8O15.In/c1-25(2)17-29-28(38(59)44-61)5-3-16-62-27-8-6-26(7-9-27)18-30(43-37(29)58)39(60)42-19-31(48)40-10-4-11-41-32(49)20-45(12-14-46(21-33(50)51)22-34(52)53)13-15-47(23-35(54)55)24-36(56)57;/h6-9,25,28-30,61H,3-5,10-24H2,1-2H3,(H,40,48)(H,41,49)(H,42,60)(H,43,58)(H,44,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57);/t28-,29+,30-;/m0./s1/i;1-4
SMILES: C[C@@H]1[C@@H]\2C[C@H](C1(C)C)[C@H](/C2=N\O)S(=O)(=O)N3CCOCC3
InChI: InChI=1S/C14H24N2O4S/c1-9-10-8-11(14(9,2)3)13(12(10)15-17)21(18,19)16-4-6-20-7-5-16/h9-11,13,17H,4-8H2,1-3H3/b15-12-/t9-,10+,11+,13-/m1/s1
SMILES: CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CSC=N3)C4=NC=CN=C4)C(=O)O
InChI: InChI=1S/C27H32N4O3S/c1-17(2)12-27(25(33)34)13-20(21-14-28-10-11-29-21)23(22-15-35-16-30-22)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-11,14-17,20,23H,12-13H2,1-5H3,(H,33,34)/t20-,23-,27+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](C(=O)N1S(=O)(=O)C2=CC=C(C=C2)C)CC3=CC=CC=C3
InChI: InChI=1S/C20H21NO5S/c1-3-26-20(23)18-17(13-15-7-5-4-6-8-15)19(22)21(18)27(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@H]4C5)C)OC)C)[C@H]6[C@@H](O6)[C@H](C)C(C)C
InChI: InChI=1S/C29H48O2/c1-16(2)17(3)25-26(31-25)18(4)21-8-9-22-20-14-24(30-7)29-15-19(29)10-13-28(29,6)23(20)11-12-27(21,22)5/h16-26H,8-15H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26+,27-,28-,29+/m1/s1
SMILES: C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@@]1(CC=C2[C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI: InChI=1S/C30H42O4/c1-18(26(33)34)16-20(31)17-19(2)29(6)14-11-23-21-8-9-24-27(3,4)25(32)12-13-28(24,5)22(21)10-15-30(23,29)7/h8,11,16,19,22,24H,9-10,12-15,17H2,1-7H3,(H,33,34)/b18-16+/t19-,22-,24+,28-,29+,30-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](OC2(O1)[C@H](CC3=CC=CC=C23)Br)C(=O)OC
InChI: InChI=1S/C15H15BrO6/c1-19-13(17)11-12(14(18)20-2)22-15(21-11)9-6-4-3-5-8(9)7-10(15)16/h3-6,10-12H,7H2,1-2H3/t10-,11+,12+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2)C=O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H24O12/c1-10(23)28-9-17-18(29-11(2)24)19(30-12(3)25)20(31-13(4)26)21(33-17)32-15-6-5-14(8-22)16(27)7-15/h5-8,17-21,27H,9H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
SMILES: CCOC(=O)C1=C(NC(=C1C2=CC=C(C=C2)C)C(=O)C(=O)N[C@@H]3CCCC[C@H]3C)C
InChI: InChI=1S/C24H30N2O4/c1-5-30-24(29)19-16(4)25-21(20(19)17-12-10-14(2)11-13-17)22(27)23(28)26-18-9-7-6-8-15(18)3/h10-13,15,18,25H,5-9H2,1-4H3,(H,26,28)/t15-,18-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)C2=NO[C@@H]3[C@H]2C(=O)C=C4[C@@]3(OCCN4CC5=CC=CC=C5)O)C
InChI: InChI=1S/C25H26N2O4/c1-15-11-16(2)21(17(3)12-15)23-22-19(28)13-20-25(29,24(22)31-26-23)30-10-9-27(20)14-18-7-5-4-6-8-18/h4-8,11-13,22,24,29H,9-10,14H2,1-3H3/t22-,24+,25-/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)OC)OC)C(=O)O1
InChI: InChI=1S/C20H21ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h4-7,10-11,14-15H,8-9H2,1-3H3/b6-4+,7-5-/t11-,14-,15-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)[C@H](O[C@@H]2C(CO[Si](C)(C)C(C)(C)C)O)OCC3=CC=C(C=C3)OC)C
InChI: InChI=1S/C23H38O7Si/c1-22(2,3)31(7,8)27-14-17(24)18-19-20(30-23(4,5)29-19)21(28-18)26-13-15-9-11-16(25-6)12-10-15/h9-12,17-21,24H,13-14H2,1-8H3/t17?,18-,19+,20+,21+/m1/s1
SMILES: C[C@H](C(=O)[O-])OC1=C(C=C(C=C1)[C@H]2[C@H](C(=C)NC(=S)N2)C(=O)C)OC
InChI: InChI=1S/C17H20N2O5S/c1-8-14(9(2)20)15(19-17(25)18-8)11-5-6-12(13(7-11)23-4)24-10(3)16(21)22/h5-7,10,14-15H,1H2,2-4H3,(H,21,22)(H2,18,19,25)/p-1/t10-,14-,15+/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)[C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=CC=CC=C45)C(=O)NCCO
InChI: InChI=1S/C37H56N2O5/c1-4-5-6-7-8-9-10-11-12-17-32(41)39(24-25-18-19-26-22-29(25)37(26,2)3)30-23-28(36(43)38-20-21-40)33-27-15-13-14-16-31(27)44-35(33)34(30)42/h13-16,23,25-26,29-30,33-35,40,42H,4-12,17-22,24H2,1-3H3,(H,38,43)/t25-,26-,29-,30+,33-,34-,35-/m0/s1
SMILES: CCCN(CCC1=CC=C(C=C1)C(C)C)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)[NH3+])NC(=O)C.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C23H33N3O5.C2HF3O2/c1-5-11-26(12-10-16-6-8-17(9-7-16)14(2)3)22(28)21-20(25-15(4)27)18(24)13-19(31-21)23(29)30;3-2(4,5)1(6)7/h6-9,13-14,18,20-21H,5,10-12,24H2,1-4H3,(H,25,27)(H,29,30);(H,6,7)/t18-,20+,21+;/m0./s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC3=CC4=C(CCC4)C=C3
InChI: InChI=1S/C20H24N2O3/c23-18(21-15-9-8-13-4-3-5-14(13)12-15)10-11-22-19(24)16-6-1-2-7-17(16)20(22)25/h8-9,12,16-17H,1-7,10-11H2,(H,21,23)/t16-,17+
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2(CC[C@@H]([C@@H]3[C@H]2OC4=C3C(=CC(=C4)OC)OC)C(C)C)O
InChI: InChI=1S/C25H32O7S/c1-15(2)19-10-11-25(26,14-31-33(27,28)18-8-6-16(3)7-9-18)24-22(19)23-20(30-5)12-17(29-4)13-21(23)32-24/h6-9,12-13,15,19,22,24,26H,10-11,14H2,1-5H3/t19-,22+,24-,25+/m1/s1
SMILES: CC(=C)[C@H]1CN([C@H]([C@H]1CI)CO[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2
InChI: InChI=1S/C22H36INOSi/c1-17(2)20-15-24(14-18-11-9-8-10-12-18)21(19(20)13-23)16-25-26(6,7)22(3,4)5/h8-12,19-21H,1,13-16H2,2-7H3/t19-,20+,21-/m0/s1
SMILES: COCO[C@H]1C[C@@H]2C[C@H]1C(=O)C[C@@]2(COCC3=CC=CC=C3)C=C
InChI: InChI=1S/C20H26O4/c1-3-20(13-23-12-15-7-5-4-6-8-15)11-18(21)17-9-16(20)10-19(17)24-14-22-2/h3-8,16-17,19H,1,9-14H2,2H3/t16-,17-,19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H](C)[C@H]2CCC[C@H]3[C@@]2(CCC[C@@H]3O)C
InChI: InChI=1S/C21H32O4S/c1-15-9-11-17(12-10-15)26(23,24)25-14-16(2)18-6-4-7-19-20(22)8-5-13-21(18,19)3/h9-12,16,18-20,22H,4-8,13-14H2,1-3H3/t16-,18+,19+,20-,21+/m0/s1
SMILES: CC1(CO[C@H]([C@@H]1O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)[C@H](C4=CC=CC=C4)O)C
InChI: InChI=1S/C29H36O3Si/c1-28(2,3)33(23-17-11-7-12-18-23,24-19-13-8-14-20-24)32-27-26(31-21-29(27,4)5)25(30)22-15-9-6-10-16-22/h6-20,25-27,30H,21H2,1-5H3/t25-,26-,27-/m0/s1
SMILES: CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)OC)N=[N+]=[N-])NC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H30N4O11/c1-10(26)32-9-15(33-11(2)27)17(34-12(3)28)18-16(23-20(30)36-21(4,5)6)13(24-25-22)8-14(35-18)19(29)31-7/h8,13,15-18H,9H2,1-7H3,(H,23,30)/t13-,15+,16+,17+,18+/m0/s1
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCCCCC[N+](CC)(CC)CC)CCCC
InChI: InChI=1S/C37H61N2O4S/c1-8-13-24-37(25-14-9-2)29-44(41,42)34-23-20-31(38(6)7)28-33(34)35(36(37)40)30-18-21-32(22-19-30)43-27-17-15-16-26-39(10-3,11-4)12-5/h18-23,28,35-36,40H,8-17,24-27,29H2,1-7H3/q+1/t35-,36-/m1/s1
SMILES: CC1C[C@@]2(CCCC3=CC4=C(C[C@@]32C)C=NN4C5=CC=C(C=C5)F)OC1
InChI: InChI=1S/C22H25FN2O/c1-15-11-22(26-14-15)9-3-4-17-10-20-16(12-21(17,22)2)13-24-25(20)19-7-5-18(23)6-8-19/h5-8,10,13,15H,3-4,9,11-12,14H2,1-2H3/t15?,21-,22+/m0/s1
SMILES: CCOC1=N[C@@]2([C@H](C[C@@]2(C1=O)C(=O)OCC)C=C)C3=CC=CC=C3
InChI: InChI=1S/C19H21NO4/c1-4-13-12-18(17(22)24-6-3)15(21)16(23-5-2)20-19(13,18)14-10-8-7-9-11-14/h4,7-11,13H,1,5-6,12H2,2-3H3/t13-,18+,19-/m0/s1
SMILES: C[C@@]1(CC[C@@H](C[C@@H]1CO)O)C2CCC3=C([C@H]2CN)CCC3(C)C.[NH4+].Cl
InChI: InChI=1S/C20H35NO2.ClH.H3N/c1-19(2)8-7-15-16(11-21)18(5-4-17(15)19)20(3)9-6-14(23)10-13(20)12-22;;/h13-14,16,18,22-23H,4-12,21H2,1-3H3;1H;1H3/p+1/t13-,14+,16-,18?,20+;;/m1../s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C(=O)N(C3=O)CC(=O)N4CCN(CC4)CC5=CC=CC=C5
InChI: InChI=1S/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2/t16-,17+,19-,20-/m0/s1
SMILES: CC(=O)OC[C@@]1(C=CC(=O)[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@](O3)(C)C=C)C)C)C
InChI: InChI=1S/C22H32O4/c1-7-20(4)12-8-17-21(5,26-20)13-9-16-19(3,14-25-15(2)23)11-10-18(24)22(16,17)6/h7,10-11,16-17H,1,8-9,12-14H2,2-6H3/t16-,17-,19-,20-,21+,22-/m0/s1
SMILES: CC1(OC[C@@]2(O1)C[C@H]([C@@H]3[C@H]([C@@H]2O)OC(O3)(C)C)OCOC)C
InChI: InChI=1S/C15H26O7/c1-13(2)19-7-15(22-13)6-9(18-8-17-5)10-11(12(15)16)21-14(3,4)20-10/h9-12,16H,6-8H2,1-5H3/t9-,10-,11-,12+,15+/m1/s1
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CCC3=C4C(=O)C[C@@H]([C@]4(CC[C@@H]32)C)[C@H](C)CCCC(C)C)C
InChI: InChI=1S/C45H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(47)48-37-28-30-44(5)36(32-37)26-27-38-39(44)29-31-45(6)40(33-41(46)43(38)45)35(4)24-22-23-34(2)3/h14-15,34-37,39-40H,7-13,16-33H2,1-6H3/b15-14+/t35-,36+,37+,39+,40-,44+,45-/m1/s1
SMILES: COC1=CC=CC(=C1OC)/C=N\NC(=O)[C@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H20N2O3/c1-23-17-10-6-9-14(18(17)24-2)12-20-21-19(22)16-11-15(16)13-7-4-3-5-8-13/h3-10,12,15-16H,11H2,1-2H3,(H,21,22)/b20-12-/t15-,16+/m1/s1
SMILES: CCOC(=O)C1=CC2=C(C=C1)N[C@@H]([C@@H]3[C@H]2C=CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C21H20ClNO2/c1-2-25-21(24)13-10-11-19-17(12-13)14-7-5-8-15(14)20(23-19)16-6-3-4-9-18(16)22/h3-7,9-12,14-15,20,23H,2,8H2,1H3/t14-,15+,20+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC(=CC(=C2)C(=O)OC)[N+](=O)[O-]
InChI: InChI=1S/C20H26N2O7/c1-11-6-5-7-17(12(11)2)21-18(23)13(3)29-20(25)15-8-14(19(24)28-4)9-16(10-15)22(26)27/h8-13,17H,5-7H2,1-4H3,(H,21,23)/t11-,12-,13-,17-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H18ClN5O3/c1-2-12-3-9-15(10-4-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-14-7-5-13(21)6-8-14/h3-10,17-18H,2,11H2,1H3,(H,22,27)/t17-,18+/m0/s1
SMILES: CC(=CC[C@@H]1[C@](O1)(C)[C@H]2C[C@@H](CC[C@]23CO3)OC(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C23H30O5/c1-16(2)9-10-20-22(3,28-20)19-13-18(11-12-23(19)15-26-23)27-21(24)25-14-17-7-5-4-6-8-17/h4-9,18-20H,10-15H2,1-3H3/t18-,19-,20-,22+,23+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)C(=CC(=O)[C@]5([C@H]4C6=C(C=CC=C6OC)O)C7=CC=CC=C7)C8=CC=CC=C8)(O)O
InChI: InChI=1S/C41H34BNO8/c1-51-33-17-9-16-32(44)36(33)37-27-18-19-28-35(40(48)43(39(28)47)26-15-8-14-25(20-26)42(49)50)30(27)21-31-38(46)29(23-10-4-2-5-11-23)22-34(45)41(31,37)24-12-6-3-7-13-24/h2-18,20,22,28,30-31,35,37,44,49-50H,19,21H2,1H3/t28-,30+,31-,35-,37+,41-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3[C@H]([C@H]4CCC(=O)C4=C2C1)C(=O)OC3=O
InChI: InChI=1S/C20H28O5Si/c1-20(2,3)26(4,5)25-10-8-12-13(9-10)17-16(18(22)24-19(17)23)11-6-7-14(21)15(11)12/h10-11,13,16-17H,6-9H2,1-5H3/t10-,11-,13+,16-,17+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C15H12N2O7S/c18-14-12-8-5-6-9(7-8)13(12)15(19)16(14)24-25(22,23)11-4-2-1-3-10(11)17(20)21/h1-6,8-9,12-13H,7H2/t8-,9+,12-,13-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C17H17NO2/c1-10-2-8-13(9-3-10)18-16(19)14-11-4-5-12(7-6-11)15(14)17(18)20/h2-5,8-9,11-12,14-15H,6-7H2,1H3/t11-,12+,14-,15+
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C=CC5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C37H31ClFN3O9/c1-37-25(11-7-18-13-29(50-2)32(43)30(14-18)51-3)22-9-10-23-31(35(46)40(33(23)44)19-5-4-6-21(15-19)42(48)49)24(22)17-26(37)34(45)41(36(37)47)20-8-12-28(39)27(38)16-20/h4-9,11-16,23-26,31,43H,10,17H2,1-3H3/t23-,24+,25-,26-,31-,37-/m0/s1
SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O
InChI: InChI=1S/C27H39NO4Si/c1-26(2,3)32-25(30)28-19-13-18-24(29)23(28)20-31-33(27(4,5)6,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-24,29H,13,18-20H2,1-6H3/t23-,24-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C[C@@H](O1)C4=CC(=O)O[C@H]4OC(=O)C)(CCC5[C@@]3(CCCC5(C)C)C)C
InChI: InChI=1S/C29H42O7/c1-16(30)33-25-18-8-9-23-28(5,13-10-22-27(3,4)11-7-12-29(22,23)6)20(18)15-21(35-25)19-14-24(32)36-26(19)34-17(2)31/h14,18,20-23,25-26H,7-13,15H2,1-6H3/t18-,20+,21+,22?,23-,25-,26+,28-,29-/m0/s1
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]([C@H]2F)O)C5=CC=CC=C5N3)C(=O)OC
InChI: InChI=1S/C21H25FN2O3/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-14(13)23-17)8-9-24(19(20)21)11-15(25)16(20)22/h4-7,15-16,19,23,25H,3,8-11H2,1-2H3/t15-,16-,19+,20-,21+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=C4C=CC=CC4=C(C5=CC=CC=C53)C#CC6=CC=CC=C6)CO)O
InChI: InChI=1S/C33H24N2O5/c36-20-30-29(37)18-31(40-30)35-19-22(32(38)34-33(35)39)15-17-28-25-12-6-4-10-23(25)27(24-11-5-7-13-26(24)28)16-14-21-8-2-1-3-9-21/h1-13,19,29-31,36-37H,18,20H2,(H,34,38,39)/t29-,30+,31+/m0/s1
SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3[C@H]([C@@]2(O1)O)CCC3O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
InChI: InChI=1S/C33H37N5O6/c1-32(35-29(40)20-14-22-21-9-6-10-23-28(21)19(16-34-23)15-24(22)36(2)17-20)31(42)38-25(13-18-7-4-3-5-8-18)30(41)37-26(11-12-27(37)39)33(38,43)44-32/h3-10,16,20,22,24-27,34,39,43H,11-15,17H2,1-2H3,(H,35,40)/t20-,22-,24-,25+,26+,27?,32-,33+/m1/s1
SMILES: C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC=C(C=C5)O)O
InChI: InChI=1S/C32H32O15/c1-14-21(35)11-18-19(29(40)41)12-44-31(25(14)18)47-32-28(46-30(42)16-4-6-17(33)7-5-16)27(39)26(38)23(45-32)13-43-24(37)9-3-15-2-8-20(34)22(36)10-15/h2-10,12,18,21,23,25-28,31-36,38-39H,1,11,13H2,(H,40,41)/b9-3+/t18-,21+,23-,25-,26-,27+,28-,31+,32+/m1/s1
SMILES: COC1=C(C=CC(=C1)O)[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)C9=CC=CC=C9
InChI: InChI=1S/C46H35ClFN3O7/c1-58-38-23-32(52)19-20-34(38)40-33-21-22-35-39(44(56)50(42(35)54)31-17-7-26(8-18-31)41(53)25-5-3-2-4-6-25)36(33)24-37-43(55)51(49-30-15-13-29(48)14-16-30)45(57)46(37,40)27-9-11-28(47)12-10-27/h2-21,23,35-37,39-40,49,52H,22,24H2,1H3/t35-,36+,37-,39-,40+,46+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C44H39NO8/c1-52-35-21-27(22-36(53-2)41(35)49)39-30-17-18-31-38(43(51)45(42(31)50)20-19-25-13-15-29(46)16-14-25)33(30)23-34-40(48)32(26-9-5-3-6-10-26)24-37(47)44(34,39)28-11-7-4-8-12-28/h3-17,21-22,24,31,33-34,38-39,46,49H,18-20,23H2,1-2H3/t31-,33+,34-,38-,39-,44-/m0/s1
SMILES: CC(=O)OC1C[C@@]2([C@H]3CC[C@@H]4C5C6C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C(C1=O)(C)C)C)C)CO6)(C)C)C
InChI: InChI=1S/C32H50O4/c1-19(33)36-21-17-29(6)22(28(4,5)25(21)34)11-12-31(8)23(29)10-9-20-24-26-27(2,3)13-15-32(24,18-35-26)16-14-30(20,31)7/h20-24,26H,9-18H2,1-8H3/t20-,21?,22+,23-,24?,26?,29+,30-,31-,32-/m1/s1
SMILES: CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(C[C@H]([C@H](C3(C)C)O)O)C)O
InChI: InChI=1S/C20H28O3/c1-6-12-11(2)15(21)9-14-13(12)7-8-17-19(3,4)18(23)16(22)10-20(14,17)5/h6,9,16-18,21-23H,1,7-8,10H2,2-5H3/t16-,17-,18-,20+/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)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8)Br)Br)O
InChI: InChI=1S/C40H23Br2Cl2F5N2O7/c1-58-22-13-20(25(41)26(42)34(22)53)24-18-11-12-19-23(36(55)50(35(19)54)17-9-7-16(8-10-17)33(52)15-5-3-2-4-6-15)21(18)14-39(43)37(56)51(38(57)40(24,39)44)32-30(48)28(46)27(45)29(47)31(32)49/h2-11,13,19,21,23-24,53H,12,14H2,1H3/t19-,21+,23-,24+,39+,40-/m0/s1
SMILES: CCCN([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)C6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)OCCC=C
InChI: InChI=1S/C48H60N2O8/c1-5-8-30-55-47(53)50(26-6-2)44-33-42(49-54-4)40-31-36(18-12-14-27-51)39(19-13-15-28-52)45-41-32-38(24-25-43(41)58-48(44,46(40)45)56-29-7-3)57-37-22-20-35(21-23-37)34-16-10-9-11-17-34/h5,7,9-11,16-17,20-25,31-32,36,39,44-46,51-52H,1,3,6,8,12-15,18-19,26-30,33H2,2,4H3/t36-,39+,44-,45+,46+,48+/m0/s1
SMILES: CC(=O)OCC1=C[C@H]2C3C1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11?,12?,13+,14-,15+,17-,18-/m0/s1
SMILES: CCOC1=C[C@@]2([C@H]3[C@@]1(CCCC3)C=C2C4=CCCCCC4)N(C)C
InChI: InChI=1S/C22H33NO/c1-4-24-20-16-22(23(2)3)18(17-11-7-5-6-8-12-17)15-21(20)14-10-9-13-19(21)22/h11,15-16,19H,4-10,12-14H2,1-3H3/t19-,21-,22-/m1/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=CC=CC=C4Br)O2
InChI: InChI=1S/C18H18BrNO4/c1-10(2)23-17(22)14-13-7-8-18(24-13)9-20(16(21)15(14)18)12-6-4-3-5-11(12)19/h3-8,10,13-15H,9H2,1-2H3/t13-,14-,15+,18-/m1/s1
SMILES: CCCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)F)F)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C28H36F2N2O6S/c1-3-5-6-14-39(35,36)32(11-4-2)13-12-31-17-21(19-8-10-24-25(16-19)38-18-37-24)26(28(33)34)27(31)20-7-9-22(29)23(30)15-20/h7-10,15-16,21,26-27H,3-6,11-14,17-18H2,1-2H3,(H,33,34)/t21-,26-,27+/m1/s1
SMILES: CCCCCOC1=CC=C(C=C1)[C@H]2[C@@H]3C(=NC4=CC=CC=C4N2C(=O)C)C[C@H](CC3=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C32H33FN2O3/c1-3-4-7-18-38-26-16-12-23(13-17-26)32-31-28(34-27-8-5-6-9-29(27)35(32)21(2)36)19-24(20-30(31)37)22-10-14-25(33)15-11-22/h5-6,8-17,24,31-32H,3-4,7,18-20H2,1-2H3/t24-,31-,32+/m1/s1
SMILES: C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=S)N
InChI: InChI=1S/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
SMILES: CCOC(=O)[C@@H]1CSC2=C([C@@H]1C3=CC=C(C=C3)OC)SC(=O)N2
InChI: InChI=1S/C16H17NO4S2/c1-3-21-15(18)11-8-22-14-13(23-16(19)17-14)12(11)9-4-6-10(20-2)7-5-9/h4-7,11-12H,3,8H2,1-2H3,(H,17,19)/t11-,12-/m1/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H]([C@H]([C@H](COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C42H49BO6/c1-41(2)35-24-37(41)42(3)38(25-35)48-43(49-42)40(47-29-34-22-14-7-15-23-34)39(46-28-33-20-12-6-13-21-33)36(45-27-32-18-10-5-11-19-32)30-44-26-31-16-8-4-9-17-31/h4-23,35-40H,24-30H2,1-3H3/t35-,36-,37-,38+,39-,40+,42-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C26H28O16/c27-6-18-21(34)22(35)24(37)26(42-18)39-8-1-12(30)19-13(31)5-15(40-17(19)2-8)9-3-10(28)11(29)4-16(9)41-25-23(36)20(33)14(32)7-38-25/h1-5,14,18,20-30,32-37H,6-7H2/t14-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NC3=C(C=CC(=C3C)C)[N+](=O)[O-]
InChI: InChI=1S/C19H24N4O5/c1-11-7-8-14(23(27)28)16(13(11)3)20-15(24)10-22-17(25)19(21-18(22)26)9-5-4-6-12(19)2/h7-8,12H,4-6,9-10H2,1-3H3,(H,20,24)(H,21,26)/t12-,19+/m0/s1
SMILES: C[C@H]1CO[C@]2(O1)[C@@]3([C@@H]([C@@]3(C(=[NH+]2)N)C#N)C4=C(C=CC=C4Cl)Cl)C#N
InChI: InChI=1S/C16H12Cl2N4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)11-9(17)3-2-4-10(11)18/h2-4,8,12H,5H2,1H3,(H2,21,22)/p+1/t8-,12+,14+,15+,16-/m0/s1
SMILES: C1COC2=C(C(=CC(=C2)CNC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)Cl)OC1
InChI: InChI=1S/C19H24ClNO3/c20-16-8-13(9-17-19(16)24-5-1-4-23-17)11-21-18(22)10-15-7-12-2-3-14(15)6-12/h8-9,12,14-15H,1-7,10-11H2,(H,21,22)/t12-,14+,15-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5Cl
InChI: InChI=1S/C24H19ClN2O3/c25-19-14-8-7-13-18(19)21-20-22(30-27(21)17-11-5-2-6-12-17)24(29)26(23(20)28)15-16-9-3-1-4-10-16/h1-14,20-22H,15H2/t20-,21+,22+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=C3CCCCC3=NC4=CC=CC=C42
InChI: InChI=1S/C24H30N2O3/c1-15-8-7-13-19(16(15)2)26-22(27)14-29-24(28)23-17-9-3-5-11-20(17)25-21-12-6-4-10-18(21)23/h3,5,9,11,15-16,19H,4,6-8,10,12-14H2,1-2H3,(H,26,27)/t15-,16+,19-/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H](O2)CCCCC(=O)CC3C(C(=O)CC(=O)C3Cl)C(=O)O1
InChI: InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11?,14-,15-,16?,17?/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H](C=CC2C1CC5=C3C(=C(C=C5)OC(=O)CCCCCCCCC(=O)OC6=CC7=C(CC8C9[C@@]7(CCCC9)CCN8CC1CCC1)C=C6)O4)O
InChI: InChI=1S/C48H62N2O6/c1-49-25-24-48-36-19-20-40(51)46(48)56-45-41(21-17-33(44(45)48)28-38(36)49)55-43(53)15-7-5-3-2-4-6-14-42(52)54-34-18-16-32-27-39-35-13-8-9-22-47(35,37(32)29-34)23-26-50(39)30-31-11-10-12-31/h16-21,29,31,35-36,38-40,46,51H,2-15,22-28,30H2,1H3/t35?,36?,38?,39?,40-,46-,47+,48-/m0/s1
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H]2OC[C@H]([C@H]1O)O2)NC(=O)C.[NH4+].[NH4+]
InChI: InChI=1S/C26H41N5O14.2H3N/c1-10(28-22(36)11(2)44-20-18(29-12(3)32)26-43-9-16(45-26)19(20)34)21(35)31-15(25(41)42)7-8-17(33)30-14(24(39)40)6-4-5-13(27)23(37)38;;/h10-11,13-16,18-20,26,34H,4-9,27H2,1-3H3,(H,28,36)(H,29,32)(H,30,33)(H,31,35)(H,37,38)(H,39,40)(H,41,42);2*1H3/t10-,11+,13+,14-,15+,16+,18+,19+,20+,26-;;/m0../s1
SMILES: CC1=C(C(=O)[C@]2([C@H](C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@]2(C1=O)C)C)C5=C(C=CC(=C5)Cl)O)C)C
InChI: InChI=1S/C25H26ClN3O5/c1-12-13(2)21(32)25(4)19(16-10-14(26)6-7-18(16)30)15-8-9-28-22(33)27(5)23(34)29(28)17(15)11-24(25,3)20(12)31/h6-8,10,17,19,30H,9,11H2,1-5H3/t17-,19-,24+,25-/m1/s1
SMILES: CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)C#N)CN)OCO6)C)OC(=O)C)C(=C1OC)O
InChI: InChI=1S/C28H32N4O6/c1-12-6-15-7-17-19(9-29)32-18(23(31(17)4)21(15)24(34)25(12)35-5)8-16-22(20(32)10-30)28-27(36-11-37-28)13(2)26(16)38-14(3)33/h6,17-20,23,34H,7-8,10-11,30H2,1-5H3/t17-,18-,19-,20-,23-/m0/s1