EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)OCC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=C(S2)Cl)O)O)O
InChI: InChI=1S/C24H33ClO6S/c1-16(26)31-15-18(28)6-4-2-3-5-7-20-21(23(30)14-22(20)29)12-9-17(27)8-10-19-11-13-24(25)32-19/h3,5,9,11-13,17,20-23,27,29-30H,2,4,6-8,10,14-15H2,1H3/b5-3-,12-9+/t17-,20+,21+,22-,23+/m0/s1
SMILES: CCSC1=NN2[C@@H]([C@H]3C(=O)CC(C=C3NC2=N1)(C)C)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C23H24N4OS/c1-4-29-22-25-21-24-17-12-23(2,3)13-18(28)19(17)20(27(21)26-22)16-11-7-9-14-8-5-6-10-15(14)16/h5-12,19-20H,4,13H2,1-3H3,(H,24,25,26)/t19-,20-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)C
InChI: InChI=1S/C19H23N3O4/c1-12-7-9-14(10-8-12)20-16(23)11-21-17(24)18(25)22(19(21)26)15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
SMILES: C[C@H]([C@@H]1[C@@H]2[C@H](C(=O)N(C2=O)CC3=CC=C(C=C3)F)[C@@]4(N1)C5=CC=CC=C5NC4=O)O
InChI: InChI=1S/C22H20FN3O4/c1-11(27)18-16-17(22(25-18)14-4-2-3-5-15(14)24-21(22)30)20(29)26(19(16)28)10-12-6-8-13(23)9-7-12/h2-9,11,16-18,25,27H,10H2,1H3,(H,24,30)/t11-,16+,17-,18-,22+/m1/s1
SMILES: COC1=CC=C(C=C1)N[C@H]([C@H]2OC3=CC=CC=C3[S@@]2=O)C4=CC=CC=C4
InChI: InChI=1S/C21H19NO3S/c1-24-17-13-11-16(12-14-17)22-20(15-7-3-2-4-8-15)21-25-18-9-5-6-10-19(18)26(21)23/h2-14,20-22H,1H3/t20-,21-,26-/m0/s1
SMILES: COC1=CC(=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC(=C6)Br)O)C)C7=CC(=NN7C)C8=C(C9=C(S8)C=CC(=C9)Cl)C
InChI: InChI=1S/C42H36BrClN4O5S/c1-5-21-6-10-24(11-7-21)47-38(50)26-13-12-25-28(35(26)40(47)52)18-30-39(51)48(41(53)42(30,3)36(25)29-16-22(43)8-14-32(29)49)34-19-31(45-46(34)4)37-20(2)27-17-23(44)9-15-33(27)54-37/h6-12,14-17,19,26,28,30,35-36,49H,5,13,18H2,1-4H3/t26-,28+,30-,35-,36+,42+/m0/s1
SMILES: CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
InChI: InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16?,19-,20+,21?,22?,23+,25?,26+,27?,28?,29+,30+,31-,32+/m1/s1
SMILES: CNC(=O)[C@@]12CCCN1N=C[C@@H]2C3=CC(=C(C=C3Br)Br)OC
InChI: InChI=1S/C15H17Br2N3O2/c1-18-14(21)15-4-3-5-20(15)19-8-10(15)9-6-13(22-2)12(17)7-11(9)16/h6-8,10H,3-5H2,1-2H3,(H,18,21)/t10-,15+/m1/s1
SMILES: C[C@@]1([C@@H]2[C@H](C[C@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)CO
InChI: InChI=1S/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9-,11+,12+,14+/m1/s1
SMILES: CCOC(=O)/C=C/[C@@H]1[C@H](O1)CCCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H30O4Si/c1-7-18-15(17)11-10-14-13(20-14)9-8-12-19-21(5,6)16(2,3)4/h10-11,13-14H,7-9,12H2,1-6H3/b11-10+/t13-,14-/m1/s1
SMILES: COC1=CC(=CC(=C1)/C=C/C(=O)N[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NCC5=CC6=C(C=C5)OCO6)CO)O)OC
InChI: InChI=1S/C29H30N6O8/c1-39-18-7-16(8-19(10-18)40-2)4-6-23(37)34-24-26(38)22(12-36)43-29(24)35-14-33-25-27(31-13-32-28(25)35)30-11-17-3-5-20-21(9-17)42-15-41-20/h3-10,13-14,22,24,26,29,36,38H,11-12,15H2,1-2H3,(H,34,37)(H,30,31,32)/b6-4+/t22-,24-,26-,29-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI: InChI=1S/C18H24N2O6/c1-11-6-4-5-7-15(11)19-17(21)12(2)26-18(22)14-10-13(20(23)24)8-9-16(14)25-3/h8-12,15H,4-7H2,1-3H3,(H,19,21)/t11-,12+,15-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3=CC=C(C=C3)CC#N
InChI: InChI=1S/C23H29N3O4/c1-15-4-3-5-20(16(15)2)26-13-18(12-22(26)28)23(29)30-14-21(27)25-19-8-6-17(7-9-19)10-11-24/h6-9,15-16,18,20H,3-5,10,12-14H2,1-2H3,(H,25,27)/t15-,16+,18+,20-/m0/s1
SMILES: C[C@H]1[C@@H]([C@@H](O[C@@H]1OC)CCC2=CC=CC=C2)CC(=O)OC
InChI: InChI=1S/C17H24O4/c1-12-14(11-16(18)19-2)15(21-17(12)20-3)10-9-13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3/t12-,14-,15-,17-/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O
InChI: InChI=1S/C25H38N2O10S/c1-25(2,3)37-24(34)27-16(12-14-8-6-5-7-9-14)21(31)26-15(10-11-38-4)22(32)35-13-17-18(28)19(29)20(30)23(33)36-17/h5-9,15-20,23,28-30,33H,10-13H2,1-4H3,(H,26,31)(H,27,34)/t15-,16-,17+,18+,19-,20+,23?/m0/s1
SMILES: C1CCC(CC1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O
InChI: InChI=1S/C17H26N6O6S/c18-30(26,27)28-7-11-13(24)14(25)17(29-11)23-9-22-12-15(20-8-21-16(12)23)19-6-10-4-2-1-3-5-10/h8-11,13-14,17,24-25H,1-7H2,(H2,18,26,27)(H,19,20,21)/t11-,13-,14-,17-/m1/s1
SMILES: CN1CCN(CC1)C2=CC=C(C=C2)CN3[C@@H]4C[C@H]([C@H]([C@H]([C@@]4(C[C@H]3C(=O)OC)O)O)O)O
InChI: InChI=1S/C22H33N3O6/c1-23-7-9-24(10-8-23)15-5-3-14(4-6-15)13-25-16(21(29)31-2)12-22(30)18(25)11-17(26)19(27)20(22)28/h3-6,16-20,26-28,30H,7-13H2,1-2H3/t16-,17+,18+,19+,20+,22-/m0/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=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)N)O
InChI: InChI=1S/C44H43N3O7/c45-40(49)35-37-41(50)54-38(30-13-7-4-8-14-30)36(29-11-5-3-6-12-29)47(37)39(31-16-18-32(19-17-31)53-26-25-48)44(35)33-27-28(15-20-34(33)46-42(44)51)21-24-43(52)22-9-1-2-10-23-43/h3-8,11-20,27,35-39,48,52H,1-2,9-10,22-23,25-26H2,(H2,45,49)(H,46,51)/t35-,36-,37-,38+,39+,44-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C=C[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,16,18-24,26,30H,8-13,15,17H2,1-7H3/t20-,21+,22-,23+,24+,26+,28-,29-/m1/s1
SMILES: COC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CSC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C23H24N2O4S/c1-27-21-12-13-25(23(26)24-21)22-14-19(28-15-17-8-4-2-5-9-17)20(29-22)16-30-18-10-6-3-7-11-18/h2-13,19-20,22H,14-16H2,1H3/t19-,20+,22+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=CSC=C5)CCCO
InChI: InChI=1S/C29H30N2O4S2/c1-3-34-29-22(5-4-13-32)23(20-12-14-36-17-20)16-25(35-29)27(33)30-21-9-7-19(8-10-21)28-31-24-11-6-18(2)15-26(24)37-28/h6-12,14-17,22-23,29,32H,3-5,13H2,1-2H3,(H,30,33)/t22-,23-,29-/m0/s1
SMILES: C=C[C@H]1C[N+]2(CC[C@H]1C[C@H]2[C@H](C3=CC=CC4=CC=CC=C43)O)CC5=C6C=CC=CC6=CC7=CC=CC=C75
InChI: InChI=1S/C35H34NO/c1-2-24-22-36(23-33-30-15-7-4-11-27(30)20-28-12-5-8-16-31(28)33)19-18-26(24)21-34(36)35(37)32-17-9-13-25-10-3-6-14-29(25)32/h2-17,20,24,26,34-35,37H,1,18-19,21-23H2/q+1/t24-,26-,34-,35-,36?/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)[C@@H](F)P(=O)([O-])[O-].[NH4+].[NH4+]
InChI: InChI=1S/C7H14FO8P.2H3N/c8-3(17(13,14)15)1-2-4(9)5(10)6(11)7(12)16-2;;/h2-7,9-12H,1H2,(H2,13,14,15);2*1H3/t2-,3+,4-,5+,6-,7?;;/m1../s1
SMILES: C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/C=C/Cl)O)OC3=CC=CC=C3
InChI: InChI=1S/C23H27ClN3O9P/c1-15(22(30)33-2)26-37(32,36-17-9-4-3-5-10-17)34-14-19-18(28)12-20(35-19)27-13-16(8-6-7-11-24)21(29)25-23(27)31/h3-11,13,15,18-20,28H,12,14H2,1-2H3,(H,26,32)(H,25,29,31)/b8-6+,11-7+/t15-,18-,19+,20+,37?/m0/s1
SMILES: C[C@H](C/C=C(\F)/S(=O)(=O)C1=CC=CC=C1)C2=CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI: InChI=1S/C30H37FO4S/c1-20(11-16-29(31)36(34,35)25-9-5-4-6-10-25)26-14-15-27-22(8-7-17-30(26,27)3)12-13-23-18-24(32)19-28(33)21(23)2/h4-6,9-10,12-14,16,20,24,27-28,32-33H,2,7-8,11,15,17-19H2,1,3H3/b22-12+,23-13-,29-16+/t20-,24-,27+,28+,30-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CN5CCN(CC5)C6=NC(=NC(=N6)NCC=C)NCC=C)C
InChI: InChI=1S/C34H47N7O3/c1-5-13-35-30-37-31(36-14-6-2)39-32(38-30)41-17-15-40(16-18-41)21-28(44)26-10-9-25-24-8-7-22-19-23(42)11-12-33(22,3)29(24)27(43)20-34(25,26)4/h5-6,19,24-26,29H,1-2,7-18,20-21H2,3-4H3,(H2,35,36,37,38,39)/t24-,25-,26+,29+,33-,34-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@H]1[C@H](C(=O)N(C1=O)CCCC(=O)OC)O[Si](CC)(CC)CC
InChI: InChI=1S/C21H41NO6Si2/c1-8-29(9-2,10-3)27-18-19(28-30(11-4,12-5)13-6)21(25)22(20(18)24)16-14-15-17(23)26-7/h18-19H,8-16H2,1-7H3/t18-,19-/m1/s1
SMILES: C[C@H]1C=C(C[C@H]([C@H]1C(=O)[O-])C(=O)NC2=CC=CC=C2C(=O)OC)C
InChI: InChI=1S/C18H21NO5/c1-10-8-11(2)15(17(21)22)13(9-10)16(20)19-14-7-5-4-6-12(14)18(23)24-3/h4-8,11,13,15H,9H2,1-3H3,(H,19,20)(H,21,22)/p-1/t11-,13+,15-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)(COS(=O)(=O)C)COS(=O)(=O)C)OCC3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C20H25N5O10S2/c1-13-9-25(19(27)22-17(13)26)18-15(23-24-21)16(32-10-14-7-5-4-6-8-14)20(35-18,11-33-36(2,28)29)12-34-37(3,30)31/h4-9,15-16,18H,10-12H2,1-3H3,(H,22,26,27)/t15-,16-,18+/m0/s1
SMILES: CCCCCCCCCC[C@@H]1[C@H](OC(O1)(C)C)CC[C@H]([C@H]2CC[C@@H](O2)[C@@H](CCC(=O)O)O)O
InChI: InChI=1S/C26H48O7/c1-4-5-6-7-8-9-10-11-12-23-24(33-26(2,3)32-23)15-13-19(27)21-16-17-22(31-21)20(28)14-18-25(29)30/h19-24,27-28H,4-18H2,1-3H3,(H,29,30)/t19-,20-,21-,22-,23-,24-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)CSC2=NN=C(O2)C3=C(OC=C3)C)C(C)C
InChI: InChI=1S/C19H26N2O4S/c1-11(2)14-6-5-12(3)9-16(14)24-17(22)10-26-19-21-20-18(25-19)15-7-8-23-13(15)4/h7-8,11-12,14,16H,5-6,9-10H2,1-4H3/t12-,14+,16-/m0/s1
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14-,17-,19+,20-,21-,22-,23+,24+,25+,26-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)OCC=C)CSC5=CC=CC=N5
InChI: InChI=1S/C35H36N2O5S/c1-3-19-40-35(39)37-21-26-7-6-8-30(20-26)27-14-16-29(17-15-27)34-41-31(23-43-32-9-4-5-18-36-32)24(2)33(42-34)28-12-10-25(22-38)11-13-28/h3-18,20,24,31,33-34,38H,1,19,21-23H2,2H3,(H,37,39)/t24-,31+,33+,34+/m1/s1
SMILES: CC(=O)O[C@@H]1CCC[C@@H]1OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C14H15NO6/c1-9(16)20-12-3-2-4-13(12)21-14(17)10-5-7-11(8-6-10)15(18)19/h5-8,12-13H,2-4H2,1H3/t12-,13+/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)C(=O)OC)C(=O)N(CC2=CC=CC=C2)[C@H](CO)COCC3=CC=CC=C3)C
InChI: InChI=1S/C25H31NO7/c1-25(2)32-21(22(33-25)24(29)30-3)23(28)26(14-18-10-6-4-7-11-18)20(15-27)17-31-16-19-12-8-5-9-13-19/h4-13,20-22,27H,14-17H2,1-3H3/t20-,21-,22-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+](C[C@@H]2CCCO2)CC3=CC=CS3
InChI: InChI=1S/C19H30N2O2S/c1-15-6-2-3-9-18(15)20-19(22)14-21(12-16-7-4-10-23-16)13-17-8-5-11-24-17/h5,8,11,15-16,18H,2-4,6-7,9-10,12-14H2,1H3,(H,20,22)/p+1/t15-,16+,18+/m1/s1
SMILES: COC1=CC=CC=C1NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3[NH2+]2
InChI: InChI=1S/C17H23N3O3/c1-23-15-9-5-4-8-13(15)19-16(21)10-14-17(22)20-12-7-3-2-6-11(12)18-14/h4-5,8-9,11-12,14,18H,2-3,6-7,10H2,1H3,(H,19,21)(H,20,22)/p+1/t11-,12-,14+/m0/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C26H34O3/c1-25-14-12-19(29-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27)26(21,2)15-13-22(20)25/h3-7,18-22H,8-16H2,1-2H3/t18-,19+,20-,21-,22-,25-,26-/m0/s1
SMILES: CCCCCCNC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2SCC4=CC=CC=C4
InChI: InChI=1S/C23H31N5O4S/c1-2-3-4-8-11-24-23-27-17-20(28(23)22-19(31)18(30)16(12-29)32-22)25-14-26-21(17)33-13-15-9-6-5-7-10-15/h5-7,9-10,14,16,18-19,22,29-31H,2-4,8,11-13H2,1H3,(H,24,27)/t16-,18-,19-,22-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC=C4)CN5CCCCC5
InChI: InChI=1S/C31H38N2O5S/c1-23-29(21-33-18-6-3-7-19-33)37-31(38-30(23)26-14-12-25(22-34)13-15-26)27-16-10-24(11-17-27)20-32-39(35,36)28-8-4-2-5-9-28/h2,4-5,8-17,23,29-32,34H,3,6-7,18-22H2,1H3/t23-,29+,30+,31+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H25NO9S/c1-14(28)33-13-20-22(34-15(2)29)23(35-16(3)30)21(26(36-20)37-17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22+,23-,26+/m1/s1
SMILES: CC1(CC(=O)[C@H]2[C@H](N(C3=CC=CC=C3NC2=C1)C(=O)C4=CC=CC=C4)C5=CC=C(O5)C6=C(C=C(C=C6)[N+](=O)[O-])Cl)C
InChI: InChI=1S/C32H26ClN3O5/c1-32(2)17-24-29(26(37)18-32)30(28-15-14-27(41-28)21-13-12-20(36(39)40)16-22(21)33)35(25-11-7-6-10-23(25)34-24)31(38)19-8-4-3-5-9-19/h3-17,29-30,34H,18H2,1-2H3/t29-,30+/m0/s1
SMILES: C[C@H]1CC[C@@H]2COC(=O)[C@@H]2[C@@H]3[C@@H]1CC(C3=O)(C)C
InChI: InChI=1S/C15H22O3/c1-8-4-5-9-7-18-14(17)11(9)12-10(8)6-15(2,3)13(12)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11-,12-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](CC2C(O2)/C=C/C1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
InChI: InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29?,30?,31-,34+,35-,36-,37+,38+,39+,40+,41+,42-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)C5=CN=CC=C5)CN6CC7(CC6CC(C7)(C)C)C
InChI: InChI=1S/C42H49N3O4/c1-28-37(24-45-27-42(4)21-36(45)20-41(2,3)26-42)48-40(49-38(28)32-12-10-29(25-46)11-13-32)33-16-14-31(15-17-33)34-8-5-7-30(19-34)22-44-39(47)35-9-6-18-43-23-35/h5-19,23,28,36-38,40,46H,20-22,24-27H2,1-4H3,(H,44,47)/t28-,36?,37+,38+,40+,42?/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F
InChI: InChI=1S/C40H33ClFN3O6/c1-44-36(47)30-18-17-28-31(34(30)38(44)49)20-32-37(48)45(43-26-13-11-25(42)12-14-26)39(50)40(32,23-7-9-24(41)10-8-23)35(28)29-16-15-27(19-33(29)46)51-21-22-5-3-2-4-6-22/h2-17,19,30-32,34-35,43,46H,18,20-21H2,1H3/t30-,31+,32-,34-,35+,40+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@]3([C@@]2([C@@]4([NH+]=C3N)OCCS4)C#N)C#N
InChI: InChI=1S/C17H16N4O3S/c1-22-10-3-4-12(23-2)11(7-10)13-15(8-18)14(20)21-17(16(13,15)9-19)24-5-6-25-17/h3-4,7,13H,5-6H2,1-2H3,(H2,20,21)/p+1/t13-,15+,16+,17+/m0/s1
SMILES: CC(=O)NC1=NC2=C(C(=N1)Cl)N=CN2[C@H]3C[C@]34C[C@@H]4CO
InChI: InChI=1S/C13H14ClN5O2/c1-6(21)16-12-17-10(14)9-11(18-12)19(5-15-9)8-3-13(8)2-7(13)4-20/h5,7-8,20H,2-4H2,1H3,(H,16,17,18,21)/t7-,8+,13+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O)O3)CC=C)N
InChI: InChI=1S/C20H26N2O2/c1-3-9-22-10-8-20-16-12-4-5-14(23)17(16)24-18(20)13(21)6-7-19(20,2)15(22)11-12/h3-5,13,15,18,23H,1,6-11,21H2,2H3/t13-,15-,18+,19+,20+/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2[C@@H]3C[C@@H]4[C@H]2C[C@@H]([N+]4(C3)[C@@H](C)C5=CC=CC=C5)CI.[I-]
InChI: InChI=1S/C24H30IN2.HI/c1-17(19-9-5-3-6-10-19)26-21-13-24-23(26)14-22(15-25)27(24,16-21)18(2)20-11-7-4-8-12-20;/h3-12,17-18,21-24H,13-16H2,1-2H3;1H/q+1;/p-1/t17-,18-,21+,22+,23+,24+,27?;/m0./s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2CCN(CC2)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C24H33FN2O4/c1-15-5-4-6-21(16(15)2)26-22(28)17(3)31-24(30)19-11-13-27(14-12-19)23(29)18-7-9-20(25)10-8-18/h7-10,15-17,19,21H,4-6,11-14H2,1-3H3,(H,26,28)/t15-,16-,17-,21-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)F
InChI: InChI=1S/C21H27FN4OS/c1-4-12-26-20(16-8-10-17(22)11-9-16)24-25-21(26)28-13-19(27)23-18-7-5-6-14(2)15(18)3/h4,8-11,14-15,18H,1,5-7,12-13H2,2-3H3,(H,23,27)/t14-,15+,18-/m0/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@H]2C=CC3)C4=CC=CC=C4Cl
InChI: InChI=1S/C20H18ClNO/c1-12(23)13-9-10-19-17(11-13)14-6-4-7-15(14)20(22-19)16-5-2-3-8-18(16)21/h2-6,8-11,14-15,20,22H,7H2,1H3/t14-,15-,20-/m1/s1
SMILES: C1CC(C1)C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN([C@@H]4C(=O)N3C2)C(=O)CC5=CC=CS5
InChI: InChI=1S/C21H26N4O4S/c26-17(10-14-5-2-8-30-14)24-7-6-15-18(24)21(29)25-11-13(9-16(25)20(28)23-15)22-19(27)12-3-1-4-12/h2,5,8,12-13,15-16,18H,1,3-4,6-7,9-11H2,(H,22,27)(H,23,28)/t13-,15-,16+,18-/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=C(C=C6)Br
InChI: InChI=1S/C27H18BrNO5/c1-14-6-12-17(13-7-14)29-25(32)20-21(26(29)33)27(34-22(20)15-8-10-16(28)11-9-15)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: CCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC(C)(C)C)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)N(CC5=CC6=C(C=C5)OCO6)C(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-])OCC=C
InChI: InChI=1S/C51H62N4O12/c1-6-26-64-51-45(54(31-34-16-21-43-44(27-34)63-32-62-43)46(58)23-17-33-14-18-36(19-15-33)55(60)61)30-41(53-67-50(3,4)5)39-28-35(12-8-10-24-56)38(13-9-11-25-57)47(48(39)51)40-29-37(20-22-42(40)66-51)65-49(59)52-7-2/h6,14-23,27-29,35,38,45,47-48,56-57H,1,7-13,24-26,30-32H2,2-5H3,(H,52,59)/t35-,38+,45-,47+,48+,51+/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChI: InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
SMILES: CC(C)C1CCC(CC1)N2CCC3(CC2)[C@@H]4CN(C[C@@H]4CN3C5=CC=CC=C5)CCN6CCOCC6
InChI: InChI=1S/C31H50N4O/c1-25(2)26-8-10-28(11-9-26)34-14-12-31(13-15-34)30-24-33(17-16-32-18-20-36-21-19-32)22-27(30)23-35(31)29-6-4-3-5-7-29/h3-7,25-28,30H,8-24H2,1-2H3/t26?,27-,28?,30-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)O[P@@](=O)(C2=CC=CC=C2)[C@@H](C3=CC4=C(C=C3)OCO4)O)C(C)C
InChI: InChI=1S/C24H31O5P/c1-16(2)20-11-9-17(3)13-22(20)29-30(26,19-7-5-4-6-8-19)24(25)18-10-12-21-23(14-18)28-15-27-21/h4-8,10,12,14,16-17,20,22,24-25H,9,11,13,15H2,1-3H3/t17-,20-,22+,24-,30-/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=S)C4=CC=CC=C4
InChI: InChI=1S/C19H20N2O4S2/c1-24-14-8-9-18(25-2)15(10-14)21-17-12-27(22,23)11-16(17)20(19(21)26)13-6-4-3-5-7-13/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1
SMILES: CCN1CCN2[C@@H](C1)[C@]3(CC4=C2C=CC(=C4)[N+](=O)[O-])C(=O)NC(=O)N(C3=O)C
InChI: InChI=1S/C18H21N5O5/c1-3-21-6-7-22-13-5-4-12(23(27)28)8-11(13)9-18(14(22)10-21)15(24)19-17(26)20(2)16(18)25/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,19,24,26)/t14-,18+/m0/s1
SMILES: CCS[C@H]1C[C@@H](O[C@@H]1COS(=O)(=O)C)N2C=C(C(=O)NC2=O)C
InChI: InChI=1S/C13H20N2O6S2/c1-4-22-10-5-11(21-9(10)7-20-23(3,18)19)15-6-8(2)12(16)14-13(15)17/h6,9-11H,4-5,7H2,1-3H3,(H,14,16,17)/t9-,10+,11-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)N4CCC[C@@H]4C(=O)O)CCC5=CC(=O)CC[C@@]35C
InChI: InChI=1S/C28H39NO6/c1-27-13-11-18(30)16-17(27)5-6-19-20-7-8-23(28(20,2)14-12-21(19)27)35-25(32)10-9-24(31)29-15-3-4-22(29)26(33)34/h16,19-23H,3-15H2,1-2H3,(H,33,34)/t19-,20+,21+,22-,23+,27-,28-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C)[C@@](N2)(CO)C(=O)OC
InChI: InChI=1S/C17H20N2O5/c1-9-4-6-10(7-5-9)13-11-12(15(22)19(2)14(11)21)17(8-20,18-13)16(23)24-3/h4-7,11-13,18,20H,8H2,1-3H3/t11-,12-,13-,17-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O
InChI: InChI=1S/C20H29N7O20P4/c1-8-3-26(20(30)25-18(8)29)12-2-9(10(43-12)4-41-48(31,32)33)45-51(39,40)47-50(37,38)42-5-11-15(46-49(34,35)36)14(28)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)(H2,34,35,36)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
SMILES: CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2)N)Cl)CCCOC3=CC=C(C=C3)F
InChI: InChI=1S/C22H27ClFN3O3/c1-29-21-14-27(10-2-12-30-17-6-4-16(24)5-7-17)11-9-20(21)26-22(28)15-3-8-19(25)18(23)13-15/h3-8,13,20-21H,2,9-12,14,25H2,1H3,(H,26,28)/t20-,21+/m0/s1
SMILES: C[C@H]1CC[C@H]([C@H]([C@]2([C@@H]1CC[C@@H]2O)C)O)[C@H](C)CO
InChI: InChI=1S/C15H28O3/c1-9-4-5-11(10(2)8-16)14(18)15(3)12(9)6-7-13(15)17/h9-14,16-18H,4-8H2,1-3H3/t9-,10+,11-,12+,13-,14+,15-/m0/s1
SMILES: CC[C@]1(N=C([C@H]([C@H](O1)C2=CC=CC=C2)C)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C25H25NO/c1-3-25(22-17-11-6-12-18-22)26-23(20-13-7-4-8-14-20)19(2)24(27-25)21-15-9-5-10-16-21/h4-19,24H,3H2,1-2H3/t19-,24+,25-/m1/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NC2=C(C(=CS2)C3=CC=C(C=C3)Cl)C(=O)N)C(=O)[O-]
InChI: InChI=1S/C19H17ClN2O4S/c20-11-7-5-10(6-8-11)14-9-27-18(15(14)16(21)23)22-17(24)12-3-1-2-4-13(12)19(25)26/h1-2,5-9,12-13H,3-4H2,(H2,21,23)(H,22,24)(H,25,26)/p-1/t12-,13+/m1/s1
SMILES: C[C@@H]([C@H]1[C@@H](CN1C(=O)OC(C)(C)C)C2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C21H32N2O4/c1-14(22-18(24)26-20(2,3)4)17-16(15-11-9-8-10-12-15)13-23(17)19(25)27-21(5,6)7/h8-12,14,16-17H,13H2,1-7H3,(H,22,24)/t14-,16-,17-/m0/s1
SMILES: CC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)CC=CC[C@H]3/C(=C/[N+]#N)/O
InChI: InChI=1S/C17H15N3O3/c1-11(21)20-14-8-3-2-6-12(14)17(16(20)23)9-5-4-7-13(17)15(22)10-19-18/h2-6,8,10,13H,7,9H2,1H3/p+1/b15-10-/t13-,17-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCC3
InChI: InChI=1S/C19H26N2O5S/c1-13-6-7-15(20-18(22)12-26-19(23)16-10-14(16)2)11-17(13)27(24,25)21-8-4-3-5-9-21/h6-7,11,14,16H,3-5,8-10,12H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
SMILES: C1C[C@H](N(C1)C(=O)[C@H]([C@@H]2C[C@@H]2COC3=CC=C(C=C3)[N+](=O)[O-])N)C#N.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C17H20N4O4.C2HF3O2/c18-9-13-2-1-7-20(13)17(22)16(19)15-8-11(15)10-25-14-5-3-12(4-6-14)21(23)24;3-2(4,5)1(6)7/h3-6,11,13,15-16H,1-2,7-8,10,19H2;(H,6,7)/t11-,13+,15-,16+;/m1./s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=N6)OP(=O)(O)OCC7=CC=CC=N7
InChI: InChI=1S/C42H40N5O10P/c1-52-33-18-14-30(15-19-33)42(29-10-4-3-5-11-29,31-16-20-34(53-2)21-17-31)54-28-37-36(57-58(50,51)55-27-32-12-6-8-23-43-32)26-39(56-37)47-25-22-38(46-41(47)49)45-40(48)35-13-7-9-24-44-35/h3-25,36-37,39H,26-28H2,1-2H3,(H,50,51)(H,45,46,48,49)/t36-,37+,39+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC=C(O5)C6=CC=CC=N6
InChI: InChI=1S/C40H49N5O5/c1-40(2,3)43-39(49)34-26-44(25-31-16-17-36(50-31)33-15-9-10-18-41-33)19-20-45(34)24-30(46)22-29(21-27-11-5-4-6-12-27)38(48)42-37-32-14-8-7-13-28(32)23-35(37)47/h4-18,29-30,34-35,37,46-47H,19-26H2,1-3H3,(H,42,48)(H,43,49)/t29-,30+,34+,35-,37+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1OC)OCC2=CC=CC=C2)OC(=N)C(Cl)(Cl)Cl)COCC3=CC=CC=C3
InChI: InChI=1S/C25H28Cl3NO7/c1-16(30)34-20-19(15-32-13-17-9-5-3-6-10-17)35-23(36-24(29)25(26,27)28)22(21(20)31-2)33-14-18-11-7-4-8-12-18/h3-12,19-23,29H,13-15H2,1-2H3/t19-,20-,21+,22+,23-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](OC2(O1)[C@H](CCC3=CC=CC=C23)Cl)C(=O)OC
InChI: InChI=1S/C16H17ClO6/c1-20-14(18)12-13(15(19)21-2)23-16(22-12)10-6-4-3-5-9(10)7-8-11(16)17/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1
SMILES: CC1=C2[C@@H]3[C@@H](CC[C@]2(C=CC1=O)C)[C@@H](C(=O)O3)C[NH+](C)[C@@H](C)[C@H](C4=CC=CC=C4)O
InChI: InChI=1S/C25H31NO4/c1-15-20(27)11-13-25(3)12-10-18-19(24(29)30-23(18)21(15)25)14-26(4)16(2)22(28)17-8-6-5-7-9-17/h5-9,11,13,16,18-19,22-23,28H,10,12,14H2,1-4H3/p+1/t16-,18-,19-,22+,23-,25-/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H]([C@H]2[C@H]1COC(O2)C3=CC=CC=C3)OC(=O)CCl)O
InChI: InChI=1S/C20H26ClNO7/c1-20(2,3)29-19(25)22-10-14(23)17(27-15(24)9-21)16-13(22)11-26-18(28-16)12-7-5-4-6-8-12/h4-8,13-14,16-18,23H,9-11H2,1-3H3/t13-,14+,16-,17-,18?/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)OC(=O)CSSCC(=O)O[C@@H]6[C@H]7COC(=O)[C@@H]7[C@@H](C8=CC9=C(C=C68)OCO9)C1=CC(=C(C(=C1)OC)OC)OC
InChI: InChI=1S/C48H46O18S2/c1-53-33-7-21(8-34(54-2)45(33)57-5)39-23-11-29-31(63-19-61-29)13-25(23)43(27-15-59-47(51)41(27)39)65-37(49)17-67-68-18-38(50)66-44-26-14-32-30(62-20-64-32)12-24(26)40(42-28(44)16-60-48(42)52)22-9-35(55-3)46(58-6)36(10-22)56-4/h7-14,27-28,39-44H,15-20H2,1-6H3/t27-,28-,39+,40+,41-,42-,43-,44-/m0/s1
SMILES: C1COCC1NC2=C3C(=NC(=N2)N4C=C(C=N4)C5=NC=C(C=C5)C(=O)O)N(C=N3)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O
InChI: InChI=1S/C23H24N8O7/c32-8-15-17(33)18(34)21(38-15)30-10-25-16-19(27-13-3-4-37-9-13)28-23(29-20(16)30)31-7-12(6-26-31)14-2-1-11(5-24-14)22(35)36/h1-2,5-7,10,13,15,17-18,21,32-34H,3-4,8-9H2,(H,35,36)(H,27,28,29)/t13?,15-,17-,18-,21-/m1/s1
SMILES: CC(C)C(=O)OC(CN1CCN(CC1)C2=CC=CC=N2)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C24H34N4O4/c1-17(2)24(31)32-18(16-28-22(29)19-7-3-4-8-20(19)23(28)30)15-26-11-13-27(14-12-26)21-9-5-6-10-25-21/h5-6,9-10,17-20H,3-4,7-8,11-16H2,1-2H3/t18?,19-,20+
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCS[C@H]3C4=CC=CC=C4F
InChI: InChI=1S/C20H24FN3O3S/c1-13-6-4-5-9-20(13)18(26)24(19(27)22-20)12-16(25)23-10-11-28-17(23)14-7-2-3-8-15(14)21/h2-3,7-8,13,17H,4-6,9-12H2,1H3,(H,22,27)/t13-,17+,20-/m1/s1