EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C[C@@H]3[C@](C2)(O3)C
InChI: InChI=1S/C14H18O4S/c1-10-3-5-12(6-4-10)19(15,16)17-9-11-7-13-14(2,8-11)18-13/h3-6,11,13H,7-9H2,1-2H3/t11-,13-,14+/m1/s1
SMILES: C[C@@]12C[C@@H]([C@@H](C([C@H]1[C@H](C[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C(=O)O)(C)C)C(=O)O)C(=O)O
InChI: InChI=1S/C23H30O8/c1-9-10-5-13(24)16-22(4)7-11(18(26)27)14(20(30)31)21(2,3)15(22)12(19(28)29)8-23(16,6-10)17(9)25/h10-16,24H,1,5-8H2,2-4H3,(H,26,27)(H,28,29)(H,30,31)/t10-,11+,12+,13-,14-,15-,16+,22-,23+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)([O-])OP(=O)([O-])OC[C@H]3[C@@H]([C@H]([C@H](C(O3)O)O)O)O)O
InChI: InChI=1S/C15H23IN2O16P2/c16-5-2-18(15(25)17-13(5)23)9-1-6(19)7(32-9)3-30-35(26,27)34-36(28,29)31-4-8-10(20)11(21)12(22)14(24)33-8/h2,6-12,14,19-22,24H,1,3-4H2,(H,26,27)(H,28,29)(H,17,23,25)/p-2/t6-,7+,8-,9+,10-,11+,12+,14?/m0/s1
SMILES: CC1(OC[C@@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C
InChI: InChI=1S/C11H20O7/c1-11(2)16-5-6(18-11)4-15-10-9(14)8(13)7(3-12)17-10/h6-10,12-14H,3-5H2,1-2H3/t6-,7+,8+,9+,10+/m0/s1
SMILES: C[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C4=CC=CC=C4F)C(=O)OC
InChI: InChI=1S/C21H19FN2O5/c1-21(20(28)29-2)16-15(17(23-21)11-7-9-12(25)10-8-11)18(26)24(19(16)27)14-6-4-3-5-13(14)22/h3-10,15-17,23,25H,1-2H3/p+1/t15-,16+,17-,21-/m0/s1
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1
SMILES: C1=CC(=C[N+](=C1)CCCOP(=O)([O-])OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)C(=O)CBr
InChI: InChI=1S/C20H25BrN6O11P2/c21-7-13(28)12-3-1-4-26(8-12)5-2-6-35-39(31,32)38-40(33,34)36-9-14-16(29)17(30)20(37-14)27-11-25-15-18(22)23-10-24-19(15)27/h1,3-4,8,10-11,14,16-17,20,29-30H,2,5-7,9H2,(H3-,22,23,24,31,32,33,34)/t14-,16-,17-,20-/m1/s1
SMILES: C[NH+](C)[C@H]1[C@H](C2=CC=CC3=C2C1=CC=C3)NS(=O)(=O)C
InChI: InChI=1S/C15H18N2O2S/c1-17(2)15-12-9-5-7-10-6-4-8-11(13(10)12)14(15)16-20(3,18)19/h4-9,14-16H,1-3H3/p+1/t14-,15+/m0/s1
SMILES: C[C@@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCCCC4
InChI: InChI=1S/C20H31NO2/c1-14-7-6-8-20(2)12-18-15(11-17(14)20)16(19(22)23-18)13-21-9-4-3-5-10-21/h15-18H,1,3-13H2,2H3/t15-,16-,17-,18-,20+/m1/s1
SMILES: CC(C)O[C@@H]1[C@@H]([C@H](CO1)CC2=CC3=C(C=C2)OCO3)C(C4=CC(=C(C(=C4)OC)OC)OC)OC(=O)C(F)(F)F
InChI: InChI=1S/C27H31F3O9/c1-14(2)38-25-22(17(12-35-25)8-15-6-7-18-19(9-15)37-13-36-18)23(39-26(31)27(28,29)30)16-10-20(32-3)24(34-5)21(11-16)33-4/h6-7,9-11,14,17,22-23,25H,8,12-13H2,1-5H3/t17-,22-,23?,25+/m0/s1
SMILES: C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)O)(C)C)C
InChI: InChI=1S/C29H36O6/c1-17-20-12-15-33-22(20)16-21-23(17)24(34-18(2)30)25(35-26(31)19-10-7-6-8-11-19)29(32)27(3,4)13-9-14-28(21,29)5/h6-8,10-12,15,17,21,23-25,32H,9,13-14,16H2,1-5H3/t17-,21-,23-,24+,25+,28+,29+/m0/s1
SMILES: C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=CC=CC=C4N(C3=O)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C44H35N3O10/c1-2-25-55-40(49)35-37-41(50)57-38(29-13-7-4-8-14-29)36(28-11-5-3-6-12-28)46(37)39(30-19-23-32(48)24-20-30)44(35)33-15-9-10-16-34(33)45(42(44)51)43(52)56-26-27-17-21-31(22-18-27)47(53)54/h2-24,35-39,48H,1,25-26H2/t35-,36-,37-,38+,39+,44-/m1/s1
SMILES: CC([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O)O)O
InChI: InChI=1S/C28H40O7/c1-17(29)26(32)13-14-28(34)25(26,3)22(35-23(31)18-7-5-4-6-8-18)16-21-24(2)11-10-20(30)15-19(24)9-12-27(21,28)33/h4-8,17,19-22,29-30,32-34H,9-16H2,1-3H3/t17?,19-,20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC(=O)NC3CCCC3
InChI: InChI=1S/C18H26N4O5/c1-11-6-2-5-9-13(11)22-16(25)15(24)21(18(22)27)10-14(23)20-17(26)19-12-7-3-4-8-12/h11-13H,2-10H2,1H3,(H2,19,20,23,26)/t11-,13+/m1/s1
SMILES: C/C(=N\O)/C1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4
InChI: InChI=1S/C17H16N2O3/c1-9(18-22)10-4-6-13(7-5-10)19-16(20)14-11-2-3-12(8-11)15(14)17(19)21/h2-7,11-12,14-15,22H,8H2,1H3/b18-9+/t11-,12+,14-,15-/m0/s1
SMILES: CCC(=O)NC1=NC(=CS1)C2=NC3=C(C=CC=C3C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O)C#C
InChI: InChI=1S/C41H46N6O8S/c1-3-24-13-12-17-28-33(20-30(42-35(24)28)31-23-56-39(43-31)45-34(48)4-2)54-27-19-32-36(49)46-41(38(51)52)21-25(41)14-8-6-5-7-9-18-29(37(50)47(32)22-27)44-40(53)55-26-15-10-11-16-26/h1,8,12-14,17,20,23,25-27,29,32H,4-7,9-11,15-16,18-19,21-22H2,2H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/b14-8-/t25-,27+,29-,32-,41+/m0/s1
SMILES: CC(C)[NH+](CC1=NN=C(O1)C2=CC=C(C=C2)Cl)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H23ClN4O3/c1-13(2)25(12-26-20(27)16-5-3-4-6-17(16)21(26)28)11-18-23-24-19(29-18)14-7-9-15(22)10-8-14/h3-4,7-10,13,16-17H,5-6,11-12H2,1-2H3/p+1/t16-,17-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H](N(P(N2S(=O)(=O)C3=CC=CC=C3)[C]4[CH][CH][CH][CH]4)S(=O)(=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C31H26N2O4PS2/c34-39(35,28-21-9-3-10-22-28)32-30(25-15-5-1-6-16-25)31(26-17-7-2-8-18-26)33(38(32)27-19-13-14-20-27)40(36,37)29-23-11-4-12-24-29/h1-24,30-31H/t30-,31-/m0/s1
SMILES: COC1=CC(=CC(=C1I)N2C[C@H]3[C@H](N3C(=O)OC)[C@](O2)(C=C)OC)C(=O)OC
InChI: InChI=1S/C18H21IN2O7/c1-6-18(27-5)15-12(21(15)17(23)26-4)9-20(28-18)11-7-10(16(22)25-3)8-13(24-2)14(11)19/h6-8,12,15H,1,9H2,2-5H3/t12-,15-,18+,21?/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C(=O)N(C4=O)C8=CC=C(C=C8)NC9=CC=CC=C9
InChI: InChI=1S/C47H40Cl2N4O7/c1-3-60-39-11-7-10-34(42(39)54)41-32-21-22-33-40(45(57)52(43(33)55)30-17-15-29(16-18-30)50-28-8-5-4-6-9-28)35(32)25-36-44(56)53(51-38-23-14-27(48)24-37(38)49)46(58)47(36,41)26-12-19-31(59-2)20-13-26/h4-21,23-24,33,35-36,40-41,50-51,54H,3,22,25H2,1-2H3/t33-,35+,36-,40-,41+,47+/m0/s1
SMILES: C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24C1CC[C@@](O3)(OO4)C)CCOP(=O)(C)OCC[C@@H]5[C@@H](C6CC[C@H](C7[C@]68[C@H](O5)O[C@](CC7)(OO8)C)C)C)C
InChI: InChI=1S/C35H57O11P/c1-20-8-10-26-22(3)28(39-30-34(26)24(20)12-16-32(5,41-30)43-45-34)14-18-37-47(7,36)38-19-15-29-23(4)27-11-9-21(2)25-13-17-33(6)42-31(40-29)35(25,27)46-44-33/h20-31H,8-19H2,1-7H3/t20-,21-,22-,23-,24?,25?,26?,27?,28-,29-,30-,31-,32+,33+,34-,35-,47?/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@]12CC#C[C@@H]3[C@@](O3)(C#CC1=C[C@H]([C@@H]2OCC4=CC=C(C=C4)OC)O)[C@H]5COC6(O5)CCCC6
InChI: InChI=1S/C33H42O7Si/c1-5-41(6-2,7-3)40-32-19-10-11-28-33(39-28,29-23-37-31(38-29)17-8-9-18-31)20-16-25(32)21-27(34)30(32)36-22-24-12-14-26(35-4)15-13-24/h12-15,21,27-30,34H,5-9,17-19,22-23H2,1-4H3/t27-,28-,29-,30+,32-,33+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@]([C@@]3([C@@H](C[C@@]4([C@H]5CC[C@@H]6[C@]7([C@@]5(C[C@@]4([C@H]3CN2C1)O)OC6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O
InChI: InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26+,27-,28+,30+,31+,32+,33+,34+,35-,36?/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=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7CCCCC7)O
InChI: InChI=1S/C34H33Cl2FN2O7/c1-45-20-14-24(40)27(25(15-20)46-2)28-21-12-13-22-26(30(42)38(29(22)41)18-6-4-3-5-7-18)23(21)16-33(35)31(43)39(32(44)34(28,33)36)19-10-8-17(37)9-11-19/h8-12,14-15,18,22-23,26,28,40H,3-7,13,16H2,1-2H3/t22-,23+,26-,28+,33+,34-/m0/s1
SMILES: CC(=O)O[C@@H](C1=C(CC(CC1)CCCO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C=O)[C@]45C[C@@H]([C@H](O4)C([C@@H]5C=C)(C)C)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C55H70O6Si2/c1-11-49-54(9,10)51-48(61-63(53(6,7)8,45-30-20-14-21-31-45)46-32-22-15-23-33-46)38-55(49,60-51)50(59-40(2)57)47-35-34-41(37-42(47)39-56)25-24-36-58-62(52(3,4)5,43-26-16-12-17-27-43)44-28-18-13-19-29-44/h11-23,26-33,39,41,48-51H,1,24-25,34-38H2,2-10H3/t41?,48-,49-,50-,51-,55+/m0/s1
SMILES: CC1=C(C=CC=N1)CCC(=O)N2[C@@H]3CCCC[C@H]3NC4=C([C@H]2C5=CC=CC=C5OC)C(=O)NC4
InChI: InChI=1S/C27H32N4O3/c1-17-18(8-7-15-28-17)13-14-24(32)31-22-11-5-4-10-20(22)30-21-16-29-27(33)25(21)26(31)19-9-3-6-12-23(19)34-2/h3,6-9,12,15,20,22,26,30H,4-5,10-11,13-14,16H2,1-2H3,(H,29,33)/t20-,22-,26-/m1/s1
SMILES: C[C@]12CC=C[C@H]([C@@H]1CCC23OCCO3)CC(C4=CC(=CC=C4)OC)OC(=S)SC
InChI: InChI=1S/C23H30O4S2/c1-22-10-5-7-16(19(22)9-11-23(22)25-12-13-26-23)15-20(27-21(28)29-3)17-6-4-8-18(14-17)24-2/h4-8,14,16,19-20H,9-13,15H2,1-3H3/t16-,19-,20?,22-/m0/s1
SMILES: C1CCC(CC1)NC(=O)C2=CC=C(C=C2)NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3
InChI: InChI=1S/C18H23N3O3S2/c22-17(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h6-9,13,15-16H,1-5,10-11H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1
SMILES: C[C@]1(C(=O)N(C(=O)N1)NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)C4=CC=CC=C4
InChI: InChI=1S/C21H28N4O3/c1-21(17-9-3-2-4-10-17)19(27)25(20(28)22-21)23-18(26)14-24-12-11-15-7-5-6-8-16(15)13-24/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,22,28)(H,23,26)/t15-,16+,21+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI: InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)[O-])C2=CC=C(C=C2)Cl
InChI: InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/p-1/t12-,13+/m0/s1
SMILES: C[C@H]1C=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/C24H42O4Si/c1-15-13-12-14-23(9)19-17(25-22(7,8)26-19)16-18(24(15,23)28-21(16,5)6)27-29(10,11)20(2,3)4/h12-13,15-19H,14H2,1-11H3/t15-,16-,17-,18-,19-,23+,24-/m0/s1
SMILES: C1=CC(=CC=C1SC([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)F)Cl
InChI: InChI=1S/C16H15ClFN5O3S/c17-7-1-3-8(4-2-7)27-13(18)12-10(24)11(25)16(26-12)23-6-22-9-14(19)20-5-21-15(9)23/h1-6,10-13,16,24-25H,(H2,19,20,21)/t10-,11+,12-,13?,16+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H]([C@H]2C(=O)C3=CC=C(C=C3)C)C(=O)C4=CC=C(C=C4)C)C5=CC=C(C=C5)C
InChI: InChI=1S/C34H32O2/c1-21-5-13-25(14-6-21)29-30(26-15-7-22(2)8-16-26)32(34(36)28-19-11-24(4)12-20-28)31(29)33(35)27-17-9-23(3)10-18-27/h5-20,29-32H,1-4H3/t29-,30-,31+,32+/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6CC(=O)OC6)O)CO)O)O)O)O
InChI: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N=CC2C3=CC=CC=C3C(=O)N(C2=O)C4=NC=C(C=C4)Cl
InChI: InChI=1S/C22H22ClN3O2/c1-14-6-2-5-9-19(14)24-13-18-16-7-3-4-8-17(16)21(27)26(22(18)28)20-11-10-15(23)12-25-20/h3-4,7-8,10-14,18-19H,2,5-6,9H2,1H3/t14-,18?,19-/m1/s1
SMILES: C1[C@@H]([C@@H]2CO[C@H](C1=O)O2)SC3=NC(=CC(=N3)C(F)(F)F)C4=CC=CC=C4
InChI: InChI=1S/C17H13F3N2O3S/c18-17(19,20)14-6-10(9-4-2-1-3-5-9)21-16(22-14)26-13-7-11(23)15-24-8-12(13)25-15/h1-6,12-13,15H,7-8H2/t12-,13-,15-/m0/s1
SMILES: B1(O[C@@H]2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@H](C5=NC=C(C(=O)N45)NC(=O)OCC6=CC=CC=C6)CCCC7=CC=CC=C7
InChI: InChI=1S/C38H47BN4O6/c1-5-31(39-48-32-28-20-27(37(28,2)3)21-38(32,4)49-39)42-34(44)30-19-26(18-12-17-24-13-8-6-9-14-24)33-40-22-29(35(45)43(30)33)41-36(46)47-23-25-15-10-7-11-16-25/h6-11,13-16,22,26-28,30-32H,5,12,17-21,23H2,1-4H3,(H,41,46)(H,42,44)/t26-,27?,28?,30+,31+,32-,38+/m1/s1
SMILES: C[C@@H](C(=O)NC1=CC=CC(=C1)C(=O)C)OC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H22N2O6/c1-12(24)14-6-5-7-15(10-14)22-19(26)13(2)29-18(25)11-23-20(27)16-8-3-4-9-17(16)21(23)28/h3-7,10,13,16-17H,8-9,11H2,1-2H3,(H,22,26)/t13-,16-,17-/m0/s1
SMILES: CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C=C(C)C)NC(=O)C
InChI: InChI=1S/C16H28N2O3/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21)/t12-,13+,14-,15-/m1/s1
SMILES: CC1=CC=C(S1)C(=O)C2=C[C@]34CC(CC[C@@]3([C@@H]5[C@]2(C=C4)[C@@H]6CC[C@]([C@]6(CC5)C)(CN(CC7=C(C=C(C=C7)OC)OC)S(=O)(=O)C8=CC=CS8)O)C)O
InChI: InChI=1S/C41H49NO7S3/c1-26-8-11-32(51-26)36(44)30-23-39-18-19-41(30)33(37(39,2)15-12-28(43)22-39)13-16-38(3)34(41)14-17-40(38,45)25-42(52(46,47)35-7-6-20-50-35)24-27-9-10-29(48-4)21-31(27)49-5/h6-11,18-21,23,28,33-34,43,45H,12-17,22,24-25H2,1-5H3/t28?,33-,34-,37-,38+,39+,40-,41-/m1/s1
SMILES: CC(=O)C1=C(C[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C5=CC=CC=C5
InChI: InChI=1S/C29H36O3/c1-18(30)27-24(20-8-6-5-7-9-20)17-26-23-11-10-21-16-22(32-19(2)31)12-14-28(21,3)25(23)13-15-29(26,27)4/h5-10,22-23,25-26H,11-17H2,1-4H3/t22-,23-,25-,26-,28+,29+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]34C
InChI: InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13-,14+,15+,16+,17-,18+,23+,24+/m1/s1
SMILES: C1[C@@H]([C@@H](C2=C(O1)C=CC3=CC=CC=C32)NC(=S)NC4=CC=CC(=C4)C(F)(F)F)CO
InChI: InChI=1S/C22H19F3N2O2S/c23-22(24,25)15-5-3-6-16(10-15)26-21(30)27-20-14(11-28)12-29-18-9-8-13-4-1-2-7-17(13)19(18)20/h1-10,14,20,28H,11-12H2,(H2,26,27,30)/t14-,20-/m0/s1
SMILES: COC1=CC(=CC2=C1OCO2)C[C@@H]3[C@H](COC3O)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C21H22O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15,21-22H,4-5,9-11H2,1H3/t14-,15+,21?/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)NCC5=NC6=CC=CC=C6N5)C7=C(C=CC(=C7)C#CCNC(=O)N)NC4=O)C8=CC=C(C=C8)OCCO)C9=CC=CC=C9
InChI: InChI=1S/C47H41N7O7/c48-46(59)49-23-9-10-28-17-22-34-33(26-28)47(45(58)53-34)38(43(56)50-27-37-51-35-15-7-8-16-36(35)52-37)40-44(57)61-41(30-13-5-2-6-14-30)39(29-11-3-1-4-12-29)54(40)42(47)31-18-20-32(21-19-31)60-25-24-55/h1-8,11-22,26,38-42,55H,23-25,27H2,(H,50,56)(H,51,52)(H,53,58)(H3,48,49,59)/t38-,39-,40-,41+,42+,47-/m0/s1
SMILES: CC1(C2=CC=CC=C2N([C@]13C=C(C=C([C@@H]3C(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C6=CC=C(C=C6)OC)C)C
InChI: InChI=1S/C37H35NO3/c1-36(2)32-13-9-10-14-33(32)38(3)37(36)24-28(25-15-19-29(40-4)20-16-25)23-31(26-11-7-6-8-12-26)34(37)35(39)27-17-21-30(41-5)22-18-27/h6-24,34H,1-5H3/t34-,37+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C35H30O10/c1-40-35-30(45-34(39)26-20-12-5-13-21-26)29(44-33(38)25-18-10-4-11-19-25)28(43-32(37)24-16-8-3-9-17-24)27(42-35)22-41-31(36)23-14-6-2-7-15-23/h2-21,27-30,35H,22H2,1H3/t27-,28+,29+,30-,35+/m1/s1
SMILES: CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC.C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI: InChI=1S/C31H33N3O6S.C24H31FO6/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25;1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35);7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t;15-,16-,17-,19+,21-,22-,23-,24+/m.0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=CN=C43)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H38N4O5Si2/c1-13(2)32(14(3)4)28-10-18-20(30-33(31-32,15(5)6)16(7)8)19(27)22(29-18)26-12-25-17-9-23-11-24-21(17)26/h9,11-16,18-20,22,27H,10H2,1-8H3/t18-,19-,20-,22-/m1/s1
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C22H28N2O4S/c1-3-28-19-11-13-20(14-12-19)29(26,27)24-18-9-6-8-17(15-18)22(25)23-21-10-5-4-7-16(21)2/h6,8-9,11-16,21,24H,3-5,7,10H2,1-2H3,(H,23,25)/t16-,21-/m0/s1
SMILES: CC(=O)N(C1=CC=CC=C1Br)C(=O)C2=C(C[C@H]3[C@@H]([C@H]4[C@@H]2[C@@]3(C(=O)N4C)COCC5=CC=CC=C5)CC(C6=CC=CC=C6)(C7=CC=CC=C7)OC)OC(=O)C
InChI: InChI=1S/C44H43BrN2O7/c1-28(48)47(36-23-15-14-22-35(36)45)41(50)38-37(54-29(2)49)24-34-33(25-44(52-4,31-18-10-6-11-19-31)32-20-12-7-13-21-32)40-39(38)43(34,42(51)46(40)3)27-53-26-30-16-8-5-9-17-30/h5-23,33-34,39-40H,24-27H2,1-4H3/t33-,34-,39+,40-,43+/m0/s1
SMILES: CCOC1=CC=CC2=C1N[C@H]([C@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(21-20(17)18)13-9-11-14(12-10-13)22(23)24/h3-5,7-12,15-16,19,21H,2,6H2,1H3/t15-,16+,19-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CC6CC(C4)CC(C6)C5)CCC7=CC(=O)CC[C@H]37
InChI: InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22-,23+,24+,25-,26-,28-,29?/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C(=CC5=O)C)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7)O
InChI: InChI=1S/C37H28N2O6/c1-18-6-5-7-23(33(18)41)30-22-14-15-24-31(25(22)17-26-28(40)16-19(2)34(42)32(26)30)37(44)39(36(24)43)21-12-10-20(11-13-21)35-38-27-8-3-4-9-29(27)45-35/h3-14,16,24-25,30-31,41H,15,17H2,1-2H3/t24-,25+,30+,31-/m0/s1
SMILES: C1C2CC3CC1CC(C2)(C3)C(=O)[C@H]4[C@@H](C4(C#N)C#N)C5=CC=C(C=C5)OCC(=O)N
InChI: InChI=1S/C24H25N3O3/c25-12-24(13-26)20(17-1-3-18(4-2-17)30-11-19(27)28)21(24)22(29)23-8-14-5-15(9-23)7-16(6-14)10-23/h1-4,14-16,20-21H,5-11H2,(H2,27,28)/t14?,15?,16?,20-,21+,23?/m0/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O1)O2)O)O)OCC3=CC=CC=C3
InChI: InChI=1S/C13H16O5/c14-10-11(15)13-17-7-9(18-13)12(10)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
SMILES: CC1=C(C=C(C=C1)Cl)NC(=O)C2[C@H]3[C@@H]2CC[C@H]4[C@H](C4(Cl)Cl)CC3
InChI: InChI=1S/C18H20Cl3NO/c1-9-2-3-10(19)8-15(9)22-17(23)16-11-4-6-13-14(18(13,20)21)7-5-12(11)16/h2-3,8,11-14,16H,4-7H2,1H3,(H,22,23)/t11-,12+,13-,14+,16?
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@H]4[C@@H]([C@@H](O3)C5=CC=C(C=C5)I)C(=O)N(C4=O)CC6=CC=C(C=C6)Cl
InChI: InChI=1S/C27H17ClINO5/c28-16-9-5-14(6-10-16)13-30-25(33)20-21(26(30)34)27(35-22(20)15-7-11-17(29)12-8-15)23(31)18-3-1-2-4-19(18)24(27)32/h1-12,20-22H,13H2/t20-,21-,22-/m0/s1
SMILES: C[C@]12C=C[C@@H]3[C@H]([C@@H]1CC[C@@H]2OC(C)(C)C)CCC4=CC(CC=C34)(C)C
InChI: InChI=1S/C24H36O/c1-22(2,3)25-21-10-9-20-19-8-7-16-15-23(4,5)13-11-17(16)18(19)12-14-24(20,21)6/h11-12,14-15,18-21H,7-10,13H2,1-6H3/t18-,19+,20-,21-,24-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H](C1=CC=CC=C1)[C@H]([C@H]2[C@H](C=CC(=O)O2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OCC4=CC=CC=C4
InChI: InChI=1S/C33H37NO8Si/c1-33(2,3)43(4,5)42-29(24-14-10-7-11-15-24)31(39-22-23-12-8-6-9-13-23)30-27(20-21-28(35)41-30)40-32(36)25-16-18-26(19-17-25)34(37)38/h6-21,27,29-31H,22H2,1-5H3/t27-,29+,30+,31+/m0/s1
SMILES: CCN\1C2=C(C=C(C=C2)CC(=O)NC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)C(/C1=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)CC(=O)NC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OC)O)O)O)CCCCCC(=O)O)(C)C
InChI: InChI=1S/C49H68N4O14/c1-8-52-31-18-16-27(23-37(54)50-25-33-40(58)42(60)44(62)46(64-6)66-33)21-29(31)48(2,3)35(52)13-12-14-36-49(4,5)30-22-28(17-19-32(30)53(36)20-11-9-10-15-39(56)57)24-38(55)51-26-34-41(59)43(61)45(63)47(65-7)67-34/h12-14,16-19,21-22,33-34,40-47,58-63H,8-11,15,20,23-26H2,1-7H3,(H2-,50,51,54,55,56,57)/p+1/t33-,34-,40-,41-,42+,43+,44-,45-,46+,47+/m1/s1
SMILES: C1=CC(=CC(=C1)F)NC(=O)C2[C@@H]([C@H](C([C@H]([C@H]2F)F)F)F)F
InChI: InChI=1S/C13H11F6NO/c14-5-2-1-3-6(4-5)20-13(21)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,7-12H,(H,20,21)/t7?,8-,9-,10-,11+,12?/m0/s1
SMILES: CC(=O)C1=CC(=CC=C1)N2[C@@H]([C@@]34C=C[C@@](O3)([C@@H]([C@H]4C2=O)C(=O)NC5=CC=CC=C5)C)C(=O)NC(C)(C)C
InChI: InChI=1S/C29H31N3O5/c1-17(33)18-10-9-13-20(16-18)32-23(25(35)31-27(2,3)4)29-15-14-28(5,37-29)21(22(29)26(32)36)24(34)30-19-11-7-6-8-12-19/h6-16,21-23H,1-5H3,(H,30,34)(H,31,35)/t21-,22-,23+,28+,29-/m0/s1
SMILES: C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C
InChI: InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CN([C@H]1C2=CC=C(C=C2)OCCOC)C(=O)OC(C)(C)C)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C28H35NO8/c1-6-33-26(30)24-21(19-9-12-22-23(15-19)36-17-35-22)16-29(27(31)37-28(2,3)4)25(24)18-7-10-20(11-8-18)34-14-13-32-5/h7-12,15,21,24-25H,6,13-14,16-17H2,1-5H3/t21-,24-,25+/m1/s1
SMILES: CC(C)COC(=O)NC[C@]12C=C[C@H](O1)[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H21ClN2O5/c1-11(2)9-27-19(26)22-10-20-8-7-14(28-20)15-16(20)18(25)23(17(15)24)13-5-3-12(21)4-6-13/h3-8,11,14-16H,9-10H2,1-2H3,(H,22,26)/t14-,15+,16-,20-/m0/s1
SMILES: C1C[C@H]([C@H]([N+](=C1)[O-])CCCS(=O)(=O)C2=CC=CC=C2)[C@H](CCOCC3=CC=CC=C3)O
InChI: InChI=1S/C24H31NO5S/c26-24(15-17-30-19-20-9-3-1-4-10-20)22-13-7-16-25(27)23(22)14-8-18-31(28,29)21-11-5-2-6-12-21/h1-6,9-12,16,22-24,26H,7-8,13-15,17-19H2/t22-,23-,24+/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C/C6=CC=CC7=CC=CC=C76)/C[C@]3([C@H]2CC8=C4C(=C(C=C8)O)O5)O
InChI: InChI=1S/C31H29NO4/c33-24-11-10-21-15-25-31(35)16-22(14-20-6-3-5-19-4-1-2-7-23(19)20)27(34)29-30(31,26(21)28(24)36-29)12-13-32(25)17-18-8-9-18/h1-7,10-11,14,18,25,29,33,35H,8-9,12-13,15-17H2/b22-14+/t25-,29+,30+,31-/m1/s1
SMILES: COCCOCC(=O)N1C[C@@H]([C@H](C1C(=O)NCC2=CC=CC=C2)O)O
InChI: InChI=1S/C17H24N2O6/c1-24-7-8-25-11-14(21)19-10-13(20)16(22)15(19)17(23)18-9-12-5-3-2-4-6-12/h2-6,13,15-16,20,22H,7-11H2,1H3,(H,18,23)/t13-,15?,16+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)COCC2=CC=CC=C2)OC(=O)C)OCC3=CC=CC=C3
InChI: InChI=1S/C27H33NO7/c1-4-15-32-27-24(28-19(2)29)26(33-17-22-13-9-6-10-14-22)25(34-20(3)30)23(35-27)18-31-16-21-11-7-5-8-12-21/h4-14,23-27H,1,15-18H2,2-3H3,(H,28,29)/t23-,24-,25-,26-,27-/m1/s1
SMILES: CCCC[C@@]1(C[C@H]([NH2+][C@@H]([C@@H]1C)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)O
InChI: InChI=1S/C24H33NO3/c1-5-6-15-24(26)16-22(18-7-11-20(27-3)12-8-18)25-23(17(24)2)19-9-13-21(28-4)14-10-19/h7-14,17,22-23,25-26H,5-6,15-16H2,1-4H3/p+1/t17-,22-,23-,24-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@H]2[C@@H](C(=NN2C3=CC=CC=C3)C4=CC=C(C=C4)Cl)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1S/C28H23ClN2O4S2/c1-20-12-18-25(19-13-20)37(34,35)28-27(36(32,33)24-10-6-3-7-11-24)26(21-14-16-22(29)17-15-21)30-31(28)23-8-4-2-5-9-23/h2-19,27-28H,1H3/t27-,28+/m1/s1
SMILES: CC(=O)O[C@@H]1C2C3C4C5C6C4[C@]1(C(C6[C@H]([C@]2(C5C3(OC)OC)C(=O)O)OC(=O)C)(OC)OC)C(=O)O
InChI: InChI=1S/C24H30O12/c1-7(25)35-17-14-11-9-10-12(11)22(20(29)30,24(14,33-5)34-6)18(36-8(2)26)15-13(10)23(31-3,32-4)16(9)21(15,17)19(27)28/h9-18H,1-6H3,(H,27,28)(H,29,30)/t9?,10?,11?,12?,13?,14?,15?,16?,17-,18-,21+,22-/m1/s1
SMILES: C[C@@H]1C[C@H]2C3=CC(=C(C=C3C([C@]2(C1=O)C)(SC)SC)OC)OC
InChI: InChI=1S/C18H24O3S2/c1-10-7-12-11-8-14(20-3)15(21-4)9-13(11)18(22-5,23-6)17(12,2)16(10)19/h8-10,12H,7H2,1-6H3/t10-,12+,17-/m1/s1
SMILES: CNC(=O)N[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O
InChI: InChI=1S/C8H16N2O6/c1-9-8(15)10-7-6(14)5(13)4(12)3(2-11)16-7/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4+,5+,6-,7+/m0/s1
SMILES: CC1=C2C(=C(C=C1)[N+](=O)[O-])[C@H]3C=CC[C@@H]3[C@@H](N2)C4=CC(=CC=C4)Br
InChI: InChI=1S/C19H17BrN2O2/c1-11-8-9-16(22(23)24)17-14-6-3-7-15(14)19(21-18(11)17)12-4-2-5-13(20)10-12/h2-6,8-10,14-15,19,21H,7H2,1H3/t14-,15-,19-/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)C5=CC(=CC=C5)Cl)Cl
InChI: InChI=1S/C23H20Cl2N4O4/c1-10-14(25)6-5-13-19(10)27-22(33)23(13)18-17(15(28-23)7-8-16(26)30)20(31)29(21(18)32)12-4-2-3-11(24)9-12/h2-6,9,15,17-18,28H,7-8H2,1H3,(H2,26,30)(H,27,33)/p+1/t15-,17+,18-,23-/m0/s1