EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CN(C(=O)N(C1=O)[C@H](CO)C2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O[C@H](CO)C4=CC=CC=C4)O
InChI: InChI=1S/C26H31N2O10P/c1-17-13-27(26(33)28(25(17)32)20(14-29)18-8-4-2-5-9-18)24-12-21(31)23(37-24)16-36-39(34,35)38-22(15-30)19-10-6-3-7-11-19/h2-11,13,20-24,29-31H,12,14-16H2,1H3,(H,34,35)/t20-,21+,22-,23-,24-/m1/s1
SMILES: C1CCC2(CC1)OC[C@H](O2)[C@H]3[C@@H]([C@@H]4[C@@H](O3)OC5(O4)CCCCC5)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C25H31NO9/c27-22(16-7-9-17(10-8-16)26(28)29)31-20-19(18-15-30-24(33-18)11-3-1-4-12-24)32-23-21(20)34-25(35-23)13-5-2-6-14-25/h7-10,18-21,23H,1-6,11-15H2/t18-,19-,20-,21+,23-/m0/s1
SMILES: CC(C)CCC[C@@]1([C@H](C[C@]2(C([C@@]1(C(=O)C(=C2O)CCC(C)C)C(C(C)C)O)O)CC=C(C)C)CCC(C)C)C
InChI: InChI=1S/C35H62O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h18,22-24,26-27,29,32,36-37,39H,12-17,19-21H2,1-11H3/t27-,29?,32?,33+,34+,35-/m0/s1
SMILES: C1CC1C(=O)[C@@H]2[C@H](C([C@@H]3N2C=C(C=C3)C#N)(C#N)C#N)C4=CC=C(C=C4)Br
InChI: InChI=1S/C21H15BrN4O/c22-16-6-4-14(5-7-16)18-19(20(27)15-2-3-15)26-10-13(9-23)1-8-17(26)21(18,11-24)12-25/h1,4-8,10,15,17-19H,2-3H2/t17-,18-,19+/m1/s1
SMILES: CCC(CC)C(=O)N[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI: InChI=1S/C15H25N3O4/c1-4-9(5-2)14(20)18-12-7-10(15(21)22)6-11(16)13(12)17-8(3)19/h7,9,11-13H,4-6,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-,13-/m1/s1
SMILES: COC1=CC=CC(=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC=C4OC
InChI: InChI=1S/C19H20N2O5S/c1-25-14-7-5-6-13(10-14)20-16-11-27(23,24)12-17(16)21(19(20)22)15-8-3-4-9-18(15)26-2/h3-10,16-17H,11-12H2,1-2H3/t16-,17-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@@H]([C@@H]([C@@H]3CO[C@H]2O3)N4CCOCC4)O
InChI: InChI=1S/C17H23NO7S/c1-11-2-4-12(5-3-11)26(20,21)25-16-15(19)14(13-10-23-17(16)24-13)18-6-8-22-9-7-18/h2-5,13-17,19H,6-10H2,1H3/t13-,14+,15+,16+,17-/m0/s1
SMILES: CC(CCC(=O)O)C1CCC2[C@@]1(CCC3[C@H]2CC[C@H]4[C@@]3(CCC(C4)CSC(=O)C)C)C.N
InChI: InChI=1S/C27H44O3S.H3N/c1-17(5-10-25(29)30)22-8-9-23-21-7-6-20-15-19(16-31-18(2)28)11-13-26(20,3)24(21)12-14-27(22,23)4;/h17,19-24H,5-16H2,1-4H3,(H,29,30);1H3/t17?,19?,20-,21+,22?,23?,24?,26+,27-;/m1./s1
SMILES: C=CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)[C@H](CC=C)OCC2=CC=CC=C2)O)O)OCC3=CC=CC=C3
InChI: InChI=1S/C26H32O5/c1-3-11-21(29-17-19-13-7-5-8-14-19)26-24(28)23(27)25(22(31-26)12-4-2)30-18-20-15-9-6-10-16-20/h3-10,13-16,21-28H,1-2,11-12,17-18H2/t21-,22+,23-,24+,25-,26+/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
InChI: InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C9=CC=CC=C9C=C8)O)C(=O)N(C7=O)CCC1=CC=C(C=C1)O)C
InChI: InChI=1S/C46H39ClN4O6S/c1-23-32-20-26(47)11-17-36(32)58-41(23)35-22-37(49(3)48-35)51-43(55)34-21-33-29(39(46(34,2)45(51)57)31-14-10-25-6-4-5-7-28(25)40(31)53)15-16-30-38(33)44(56)50(42(30)54)19-18-24-8-12-27(52)13-9-24/h4-15,17,20,22,30,33-34,38-39,52-53H,16,18-19,21H2,1-3H3/t30-,33+,34-,38-,39+,46+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C20H28N2O5S/c1-15-8-6-7-11-18(15)21-19(23)14-27-20(24)16(2)22-28(25,26)13-12-17-9-4-3-5-10-17/h3-5,9-10,12-13,15-16,18,22H,6-8,11,14H2,1-2H3,(H,21,23)/b13-12+/t15-,16-,18+/m0/s1
SMILES: C1C[C@@H]([C@H]2C3=C(CCN2OC1)C4=CC=CC=C4N3S(=O)(=O)C5=CC=CC=C5)C=O
InChI: InChI=1S/C22H22N2O4S/c25-15-16-7-6-14-28-23-13-12-19-18-10-4-5-11-20(18)24(22(19)21(16)23)29(26,27)17-8-2-1-3-9-17/h1-5,8-11,15-16,21H,6-7,12-14H2/t16-,21+/m1/s1
SMILES: C[C@H]1[C@H]2C[C@H](C2(C)C)C[C@@H]1OC(=O)CO[C@H]([C@H]3CC4CCN3C[C@@H]4C=C)C5=C6C=C(C=CC6=NC=C5)OC
InChI: InChI=1S/C32H42N2O4/c1-6-20-17-34-12-10-21(20)13-28(34)31(24-9-11-33-27-8-7-23(36-5)16-25(24)27)37-18-30(35)38-29-15-22-14-26(19(29)2)32(22,3)4/h6-9,11,16,19-22,26,28-29,31H,1,10,12-15,17-18H2,2-5H3/t19-,20-,21?,22-,26+,28+,29-,31-/m0/s1
SMILES: CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC(=O)C)C(=O)O)OC2(C)C
InChI: InChI=1S/C19H22O5/c1-10-5-6-14-13(7-10)17-15(23-11(2)20)8-12(18(21)22)9-16(17)24-19(14,3)4/h5,8-9,13-14H,6-7H2,1-4H3,(H,21,22)/t13-,14-/m1/s1
SMILES: CC[N+]1=CC=C(C=C1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O[C@@H](C)C(=O)O)/C4=CSC(=N4)N)SC2)C(=O)O
InChI: InChI=1S/C23H24N6O7S3/c1-3-28-6-4-13(5-7-28)37-8-12-9-38-20-16(19(31)29(20)17(12)22(34)35)26-18(30)15(14-10-39-23(24)25-14)27-36-11(2)21(32)33/h4-7,10-11,16,20H,3,8-9H2,1-2H3,(H4-,24,25,26,30,32,33,34,35)/p+1/b27-15-/t11-,16+,20+/m0/s1
SMILES: CC1(OC[C@]2(O1)C(=O)O[C@H]3[C@@H](CO2)OC(O3)(C)C)C
InChI: InChI=1S/C12H18O7/c1-10(2)15-6-12(19-10)9(13)16-8-7(5-14-12)17-11(3,4)18-8/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m1/s1
SMILES: C[C@@H]1[C@H](CCO[C@]12[C@H]([C@@H](C[C@@H](O2)COCC3=CC=CC=C3)O[Si](C)(C)C(C)(C)C)C)OC(=O)C
InChI: InChI=1S/C27H44O6Si/c1-19-24(31-21(3)28)14-15-30-27(19)20(2)25(33-34(7,8)26(4,5)6)16-23(32-27)18-29-17-22-12-10-9-11-13-22/h9-13,19-20,23-25H,14-18H2,1-8H3/t19-,20+,23-,24+,25-,27-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@@H]4C5)OC
InChI: InChI=1S/C21H23NO4/c1-25-16-6-3-11(9-17(16)26-2)7-8-22-20(23)18-12-4-5-13(15-10-14(12)15)19(18)21(22)24/h3-6,9,12-15,18-19H,7-8,10H2,1-2H3/t12-,13+,14-,15-,18+,19+/m1/s1
SMILES: CCOC(=O)[C@H]\1[C@H](NC(=O)N/C1=C/S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)OC
InChI: InChI=1S/C21H21ClN2O6S/c1-3-30-20(25)18-17(12-31(27,28)16-9-7-14(22)8-10-16)23-21(26)24-19(18)13-5-4-6-15(11-13)29-2/h4-12,18-19H,3H2,1-2H3,(H2,23,24,26)/b17-12+/t18-,19-/m1/s1
SMILES: C1C=C2[C@H](C[NH2+]1)[C@@H](C(C(=N)C2(C#N)C#N)C#N)C3=C(C=CC(=C3)Br)F
InChI: InChI=1S/C18H13BrFN5/c19-10-1-2-15(20)11(5-10)16-12(6-21)17(24)18(8-22,9-23)14-3-4-25-7-13(14)16/h1-3,5,12-13,16,24-25H,4,7H2/p+1/t12?,13-,16+/m0/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br)Cl
InChI: InChI=1S/C25H16Br2ClNO2/c1-13-10-11-14(12-19(13)28)29-22(30)20-21(23(29)31)25(27)16-7-3-2-6-15(16)24(20,26)17-8-4-5-9-18(17)25/h2-12,20-21H,1H3/t20-,21+,24?,25?
SMILES: COC1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OCC(=O)N
InChI: InChI=1S/C19H22N4O5/c1-25-12-4-2-11(3-5-12)13-6-7-21-19(22-13)23-14-8-27-18-15(9-28-17(14)18)26-10-16(20)24/h2-7,14-15,17-18H,8-10H2,1H3,(H2,20,24)(H,21,22,23)/t14-,15+,17+,18+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](CC(=O)C4)O)C)C
InChI: InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)14-22(27)25(16,3)21(18)11-12-24(19,20)2/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22-,24-,25+/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H]2[C@@H](OC([C@H](C2O)O)CO)O
InChI: InChI=1S/C14H19NO7/c16-6-9-11(17)12(18)10(13(19)22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9?,10-,11+,12?,13+/m0/s1
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(OC([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C3=CSC(=N3)NC)CCC(=C)[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O
InChI: InChI=1S/C38H50N2O12S/c1-8-21(2)18-22(3)14-15-28(42)50-32-30(43)36(17-16-23(4)29(49-25(6)41)24(5)19-26-12-10-9-11-13-26)51-31(27-20-53-35(39-7)40-27)37(48,33(44)45)38(32,52-36)34(46)47/h9-15,20-22,24,29-32,43,48H,4,8,16-19H2,1-3,5-7H3,(H,39,40)(H,44,45)(H,46,47)/b15-14+/t21-,22+,24+,29+,30+,31?,32+,36-,37+,38-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)NCC4=CC=CC=C4)CSC5=CC=C(C=C5)C(=O)O
InChI: InChI=1S/C35H36N2O6S/c1-23-31(22-44-30-17-15-28(16-18-30)33(39)40)42-34(43-32(23)27-11-9-26(21-38)10-12-27)29-13-7-25(8-14-29)20-37-35(41)36-19-24-5-3-2-4-6-24/h2-18,23,31-32,34,38H,19-22H2,1H3,(H,39,40)(H2,36,37,41)/t23-,31+,32+,34+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC2=C(C(=O)NC=N2)[N+](=O)[O-]
InChI: InChI=1S/C13H18N4O5/c1-8-4-2-3-5-9(8)16-10(18)6-22-13-11(17(20)21)12(19)14-7-15-13/h7-9H,2-6H2,1H3,(H,16,18)(H,14,15,19)/t8-,9-/m1/s1
SMILES: CCCCCCCCCCCC(=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)OC5=CC=CC(=C5)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C54H80N2O10/c1-6-8-9-10-11-12-13-14-15-25-50(61)56(28-33-62-34-31-59)49-38-47(55-66-53(3,4)5)45-36-41(22-16-18-29-57)44(24-17-19-30-58)51-46-37-43(64-42-23-20-21-40(35-42)39-60)26-27-48(46)65-54(49,52(45)51)63-32-7-2/h7,20-21,23,26-27,35-37,39,41,44,49,51-52,57-59H,2,6,8-19,22,24-25,28-34,38H2,1,3-5H3/t41-,44+,49-,51+,52+,54+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)N(C)C)C7=C(C=C(C=C7)OCC8=CC=CC=C8)O
InChI: InChI=1S/C44H38N4O6/c1-25-21-37(49)36-23-35-32(39(41(36)42(25)51)33-18-17-31(22-38(33)50)54-24-26-7-5-4-6-8-26)19-20-34-40(35)44(53)48(43(34)52)30-15-11-28(12-16-30)46-45-27-9-13-29(14-10-27)47(2)3/h4-19,21-22,34-35,39-40,50H,20,23-24H2,1-3H3/t34-,35+,39+,40-/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)C3=CC4=C(C=C3)C5=CC=CC=C5C4)OC(=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C34H30O5/c1-21-7-11-23(12-8-21)33(35)37-20-32-31(39-34(36)24-13-9-22(2)10-14-24)19-30(38-32)26-15-16-29-27(18-26)17-25-5-3-4-6-28(25)29/h3-16,18,30-32H,17,19-20H2,1-2H3/t30-,31-,32+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
InChI: InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC(=C(C(=C5)Cl)O)OC)C6=CC=CC=C6)C7=CC(=CC=C7)Cl
InChI: InChI=1S/C37H34Cl2N2O6/c1-36(2,3)41-32(43)24-14-13-23-25(29(24)34(41)45)18-26-33(44)40(22-12-8-11-21(38)17-22)35(46)37(26,20-9-6-5-7-10-20)30(23)19-15-27(39)31(42)28(16-19)47-4/h5-13,15-17,24-26,29-30,42H,14,18H2,1-4H3/t24-,25+,26-,29-,30-,37+/m0/s1
SMILES: C[C@H]([C@@H](C(=O)O)N=[N+]=[N-])O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC
InChI: InChI=1S/C24H34N4O15/c1-10(18(22(34)35)27-28-25)42-24(23(36)37-7)8-16(39-13(4)31)19(26-11(2)29)21(43-24)20(41-15(6)33)17(40-14(5)32)9-38-12(3)30/h10,16-21H,8-9H2,1-7H3,(H,26,29)(H,34,35)/t10-,16+,17+,18+,19-,20-,21-,24-/m1/s1
SMILES: C1=CC=C2C(=C1)N=C3[C@H]4C=CC=C5[C@H]4C(=CC=C5)C3=N2
InChI: InChI=1S/C18H12N2/c1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15/h1-10,12,16H/t12-,16+/m0/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=NC2=O)N)O)O)O
InChI: InChI=1S/C8H12N4O6/c9-6-10-7(16)12(8(17)11-6)5-4(15)3(14)2(1-13)18-5/h2-5,13-15H,1H2,(H3,9,10,11,16,17)/t2-,3-,4-,5-/m1/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C(C=CC(=C26)O)O)C7=C(C=CC(=C7)C=O)O)O
InChI: InChI=1S/C35H26O8/c36-16-17-1-10-25(40)23(13-17)30-24-14-22(39)15-28-31(24)34(35(43-28)19-4-8-21(38)9-5-19)33-27(42)12-11-26(41)32(33)29(30)18-2-6-20(37)7-3-18/h1-16,29-30,34-35,37-42H/t29-,30+,34-,35-/m1/s1
SMILES: CCOC(=O)C(=C1C=CC2=N[C@@]34CCCC[C@H]3CC5=C(N4C2=C1)CCCC5)C(=O)OCC
InChI: InChI=1S/C26H32N2O4/c1-3-31-24(29)23(25(30)32-4-2)18-12-13-20-22(16-18)28-21-11-6-5-9-17(21)15-19-10-7-8-14-26(19,28)27-20/h12-13,16,19H,3-11,14-15H2,1-2H3/t19-,26+/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-]
InChI: InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15+/m0/s1
SMILES: COCC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C15H15F3N2O4S2/c1-24-6-13(21)19-14-20(11-7-26(22,23)8-12(11)25-14)10-4-2-3-9(5-10)15(16,17)18/h2-5,11-12H,6-8H2,1H3/t11-,12+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]2CCC[NH+]2C3([C@@H]1C(=O)OC)CCCCC3
InChI: InChI=1S/C16H25NO4/c1-20-14(18)12-11-7-6-10-17(11)16(8-4-3-5-9-16)13(12)15(19)21-2/h11-13H,3-10H2,1-2H3/p+1/t11-,12-,13+/m1/s1
SMILES: CC1=CC=C(C=C1)C2=C[C@H]3[C@H]4[C@@H]([C@@H](C2)O3)OC(O4)(C)C
InChI: InChI=1S/C17H20O3/c1-10-4-6-11(7-5-10)12-8-13-15-16(14(9-12)18-13)20-17(2,3)19-15/h4-8,13-16H,9H2,1-3H3/t13-,14+,15-,16+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)NCCC(=O)N
InChI: InChI=1S/C19H24N4O6/c1-10(24)11-2-4-13(5-3-11)22-19(29)23-14-8-12(9-15(25)17(14)27)18(28)21-7-6-16(20)26/h2-5,8,14-15,17,25,27H,6-7,9H2,1H3,(H2,20,26)(H,21,28)(H2,22,23,29)/t14-,15-,17-/m1/s1
SMILES: CC1(CC(CC([NH2+]1)(C)C)NC(=O)[C@H]2[C@@H]3C=C[C@]4([C@@H]2C(=O)N(C4)CC5=CC=CO5)O3)C
InChI: InChI=1S/C23H31N3O4/c1-21(2)10-14(11-22(3,4)25-21)24-19(27)17-16-7-8-23(30-16)13-26(20(28)18(17)23)12-15-6-5-9-29-15/h5-9,14,16-18,25H,10-13H2,1-4H3,(H,24,27)/p+1/t16-,17-,18-,23-/m0/s1
SMILES: COCC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3C=NC=CC3=O)O)COC
InChI: InChI=1S/C18H19N3O5/c1-24-9-18(10-25-2)17(23)16(21-11-20-6-5-15(21)22)13-7-12(8-19)3-4-14(13)26-18/h3-7,11,16-17,23H,9-10H2,1-2H3/t16-,17+/m1/s1
SMILES: C1C=CC[C@H]([C@H]1C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)[O-]
InChI: InChI=1S/C16H13F6NO3/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(25)26/h1-2,5-7,11-12H,3-4H2,(H,23,24)(H,25,26)/p-1/t11-,12+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-/m0/s1
SMILES: COC[C@@H]1[C@H]([C@@H](C(=CO1)CC[N+](=O)[O-])OC)OC
InChI: InChI=1S/C11H19NO6/c1-15-7-9-11(17-3)10(16-2)8(6-18-9)4-5-12(13)14/h6,9-11H,4-5,7H2,1-3H3/t9-,10-,11-/m1/s1
SMILES: CCC(=O)N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)N[C@H]4CCC(C4)NC(=O)NC5CCN(CC5)C6=CC=CC=N6)NC(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C42H51N11O4/c1-2-34(54)48-31-24-32(38(56)37(31)55)53-25-44-36-39(49-35(26-11-5-3-6-12-26)27-13-7-4-8-14-27)50-41(51-40(36)53)45-29-16-17-30(23-29)47-42(57)46-28-18-21-52(22-19-28)33-15-9-10-20-43-33/h3-15,20,25,28-32,35,37-38,55-56H,2,16-19,21-24H2,1H3,(H,48,54)(H2,46,47,57)(H2,45,49,50,51)/t29-,30?,31-,32+,37+,38-/m0/s1
SMILES: C[C@@H]1C[C@@H]2C[C@]3([C@]1(CC(=O)C3)C)C[C@@]2(C)OC
InChI: InChI=1S/C15H24O2/c1-10-5-11-6-15(9-14(11,3)17-4)8-12(16)7-13(10,15)2/h10-11H,5-9H2,1-4H3/t10-,11-,13+,14-,15-/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C5=CC=CC=C5C=C4)O)C(=O)C=C(C3=O)Br)[C@@H]6[C@H]1C(=O)N(C6=O)CCCCCC(=O)O
InChI: InChI=1S/C32H28BrNO7/c33-23-15-24(35)28-22(30(23)39)14-21-18(26(28)19-10-9-16-6-3-4-7-17(16)29(19)38)11-12-20-27(21)32(41)34(31(20)40)13-5-1-2-8-25(36)37/h3-4,6-7,9-11,15,20-21,26-27,38H,1-2,5,8,12-14H2,(H,36,37)/t20-,21+,26+,27-/m0/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCC(CC4)CC5=CC=CC=C5)C
InChI: InChI=1S/C27H37NO2/c1-19-7-6-12-27(2)17-25-22(16-24(19)27)23(26(29)30-25)18-28-13-10-21(11-14-28)15-20-8-4-3-5-9-20/h3-5,8-9,16,19,21-23,25H,6-7,10-15,17-18H2,1-2H3/p+1/t19-,22+,23+,25+,27+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[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)C
InChI: InChI=1S/C37H33NO5/c1-20-16-23(17-21(2)33(20)40)32-25-14-15-26-31(36(43)38(3)35(26)42)28(25)18-29-34(41)27(22-10-6-4-7-11-22)19-30(39)37(29,32)24-12-8-5-9-13-24/h4-14,16-17,19,26,28-29,31-32,40H,15,18H2,1-3H3/t26-,28+,29-,31-,32-,37-/m0/s1
SMILES: CC(C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C
InChI: InChI=1S/C36H46O14/c1-15(2)30(43)49-31-32(6)21-12-22(40)34(8)26(35(21,14-45-31)27(42)25(46-16(3)37)29(32)48-18(5)39)24(41)28(47-17(4)38)33(7)20(19-9-10-44-13-19)11-23-36(33,34)50-23/h9-10,13,15,20-23,25-29,31,40,42H,11-12,14H2,1-8H3/t20-,21-,22+,23+,25+,26-,27-,28-,29+,31?,32+,33+,34+,35-,36+/m0/s1
SMILES: COC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CC[C@@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C25H32N2O5S/c1-32-21-10-12-22(13-11-21)33(30,31)26-23(17-19-7-3-2-4-8-19)24(28)27-16-15-25(29)14-6-5-9-20(25)18-27/h2-4,7-8,10-13,20,23,26,29H,5-6,9,14-18H2,1H3/t20-,23+,25-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)OCC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Br
InChI: InChI=1S/C27H21BrN2O5/c28-19-9-4-17(5-10-19)26-22-3-1-2-21(22)23-14-18(8-13-24(23)29-26)27(32)35-15-25(31)16-6-11-20(12-7-16)30(33)34/h1-2,4-14,21-22,26,29H,3,15H2/t21-,22-,26-/m0/s1
SMILES: CC(C)CC1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
InChI: InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24?,25+,31-,32+/m1/s1
SMILES: COCCOCC1=CC(=CC(=C1)CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CN(C5=CC=CC=C54)CC6=CC(=CC(=C6)OC)OC)OC
InChI: InChI=1S/C38H47N3O6/c1-43-13-14-47-25-28-15-26(16-30(19-28)44-2)23-41(29-9-10-29)38(42)35-21-39-12-11-33(35)36-24-40(37-8-6-5-7-34(36)37)22-27-17-31(45-3)20-32(18-27)46-4/h5-8,15-20,24,29,33,35,39H,9-14,21-23,25H2,1-4H3/t33-,35-/m0/s1
SMILES: C1[C@@H](C[C@H]([C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)O)CO
InChI: InChI=1S/C11H14ClN5O2/c12-9-8-10(16-11(13)15-9)17(4-14-8)6-1-5(3-18)2-7(6)19/h4-7,18-19H,1-3H2,(H2,13,15,16)/t5-,6+,7+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C)C)C6=CC=CC=C6)O
InChI: InChI=1S/C30H29N3O6/c1-4-39-24-15-18(10-11-23(24)34)26-20-12-13-31-28(37)32(19-8-6-5-7-9-19)29(38)33(31)22(20)16-21-27(36)17(2)14-25(35)30(21,26)3/h5-12,14-15,21-22,26,34H,4,13,16H2,1-3H3/t21-,22+,26-,30-/m0/s1
SMILES: CC1=CC(=NO1)NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCC6)O3
InChI: InChI=1S/C25H32N4O5/c1-14-13-18(28-34-14)27-22(30)19-17-11-12-25(33-17)20(19)24(32)29(16-9-5-6-10-16)21(25)23(31)26-15-7-3-2-4-8-15/h11-13,15-17,19-21H,2-10H2,1H3,(H,26,31)(H,27,28,30)/t17-,19+,20+,21-,25+/m1/s1
SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(C4=C(C(=C(C=C4)Cl)C)NC3=O)[NH2+][C@@H]2[C@@H](C)O
InChI: InChI=1S/C20H24ClN3O4/c1-5-8(2)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)11-6-7-12(21)9(3)15(11)22-19(20)28/h6-8,10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/p+1/t8-,10+,13-,14-,16+,20+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CN)O)O)O)O)O)N
InChI: InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NNC(=O)C3=CC=CC=C3Cl
InChI: InChI=1S/C18H20ClN3O4/c19-14-8-4-3-7-13(14)16(24)21-20-15(23)9-10-22-17(25)11-5-1-2-6-12(11)18(22)26/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,20,23)(H,21,24)/t11-,12+
SMILES: CC1=C2C[C@@H](CC[C@]2([C@@H](CC1=O)SC3=CC=CC=C3)C)[C@H](C)C(=O)O
InChI: InChI=1S/C21H26O3S/c1-13(20(23)24)15-9-10-21(3)17(11-15)14(2)18(22)12-19(21)25-16-7-5-4-6-8-16/h4-8,13,15,19H,9-12H2,1-3H3,(H,23,24)/t13-,15+,19+,21+/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)CN(C)[C@H](C)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C41H44N2O4/c1-27-39(25-43(4)28(2)36-21-18-32-9-5-6-10-38(32)23-36)46-41(47-40(27)34-14-12-30(26-44)13-15-34)35-19-16-33(17-20-35)37-11-7-8-31(22-37)24-42-29(3)45/h5-23,27-28,39-41,44H,24-26H2,1-4H3,(H,42,45)/t27-,28+,39+,40+,41+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](C[C@H](O1)O[Si](C)(C)C(C)(C)C)NC(=O)C(F)(F)F)O
InChI: InChI=1S/C14H26F3NO4Si/c1-8-11(19)9(18-12(20)14(15,16)17)7-10(21-8)22-23(5,6)13(2,3)4/h8-11,19H,7H2,1-6H3,(H,18,20)/t8-,9-,10+,11-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)CI)O
InChI: InChI=1S/C12H16IN3O5/c1-6-5-16(12(20)15-11(6)19)10-2-7(17)8(21-10)4-14-9(18)3-13/h5,7-8,10,17H,2-4H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)N=NC7=CC=C(C=C7)N(C)C)O
InChI: InChI=1S/C37H31BrN4O5/c1-19-5-4-6-25(34(19)44)31-24-15-16-26-32(27(24)17-28-33(31)30(43)18-29(38)35(28)45)37(47)42(36(26)46)23-13-9-21(10-14-23)40-39-20-7-11-22(12-8-20)41(2)3/h4-15,18,26-27,31-32,44H,16-17H2,1-3H3/t26-,27+,31+,32-/m0/s1
SMILES: CCN1C2=C(C=C(C=C2)[C@@H]3[C@H](C(=NC4=C3C(=O)CCC4)C)C(=O)NC5=CC=C(C=C5)F)C6=CC=CC=C61
InChI: InChI=1S/C31H28FN3O2/c1-3-35-25-9-5-4-7-22(25)23-17-19(11-16-26(23)35)29-28(31(37)34-21-14-12-20(32)13-15-21)18(2)33-24-8-6-10-27(36)30(24)29/h4-5,7,9,11-17,28-29H,3,6,8,10H2,1-2H3,(H,34,37)/t28-,29+/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCCCCC4
InChI: InChI=1S/C21H33NO2/c1-15-8-7-9-21(2)13-19-16(12-18(15)21)17(20(23)24-19)14-22-10-5-3-4-6-11-22/h16-19H,1,3-14H2,2H3/t16-,17+,18-,19-,21-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)C)C2=CC(=C(C(=C2OC(=O)C)OC)C)OC)CC[C@H](C)CCOCC3=CC=CC=C3
InChI: InChI=1S/C31H44O7/c1-19(15-16-36-18-24-11-9-8-10-12-24)13-14-26-20(2)28(33)22(4)29(38-26)25-17-27(34-6)21(3)30(35-7)31(25)37-23(5)32/h8-12,17,19-20,22,26,28-29,33H,13-16,18H2,1-7H3/t19-,20-,22+,26+,28-,29+/m0/s1
SMILES: CC1(N([C@H]([C@H](O1)[C@]2(CC[C@@H](N2C(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)C3=CC(=C(C(=C3)Cl)OCC4=CC=CC=C4)Cl)C(=O)OC)C(=O)OC)C(=O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C44H51Cl2N3O13/c1-42(2,3)62-41(55)48-29(23-32(37(51)56-6)47-36(50)28-21-30(45)34(31(46)22-28)59-24-26-15-11-9-12-16-26)19-20-44(48,39(53)58-8)35-33(38(52)57-7)49(43(4,5)61-35)40(54)60-25-27-17-13-10-14-18-27/h9-18,21-22,29,32-33,35H,19-20,23-25H2,1-8H3,(H,47,50)/t29-,32+,33-,35+,44-/m1/s1
SMILES: CC(=O)C1=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)OC)O)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C41H33ClN2O7/c1-22(45)23-14-16-26(17-15-23)43-37(47)29-19-18-28-31(34(29)39(43)49)21-32-38(48)44(27-11-6-10-25(42)20-27)40(50)41(32,24-8-4-3-5-9-24)35(28)30-12-7-13-33(51-2)36(30)46/h3-18,20,29,31-32,34-35,46H,19,21H2,1-2H3/t29-,31+,32-,34-,35+,41+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(C)C(=O)C4=CC=CC=C4)CC(=O)[C@@H]5[C@@]3(C[C@H]([C@H](C5)O)O)C
InChI: InChI=1S/C27H37NO4/c1-26-12-11-19-17(13-21(29)20-14-22(30)23(31)15-27(19,20)2)18(26)9-10-24(26)28(3)25(32)16-7-5-4-6-8-16/h4-8,17-20,22-24,30-31H,9-15H2,1-3H3/t17-,18-,19-,20+,22-,23+,24-,26-,27+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C2=CC(=C(S2)N)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H22N2O9S/c1-8(22)26-7-13-15(27-9(2)23)17(28-10(3)24)18(29-11(4)25)16(30-13)14-5-12(6-20)19(21)31-14/h5,13,15-18H,7,21H2,1-4H3/t13-,15+,16-,17+,18+/m1/s1
SMILES: CC[Si](CC)(CC)O[C@@H]([C@@H](C)/C=C/CC(=O)OC)[C@@H](C)[C@H]1[C@H](CO[C@H](O1)C2=CC=C(C=C2)OC)C
InChI: InChI=1S/C28H46O6Si/c1-9-35(10-2,11-3)34-27(20(4)13-12-14-25(29)31-8)22(6)26-21(5)19-32-28(33-26)23-15-17-24(30-7)18-16-23/h12-13,15-18,20-22,26-28H,9-11,14,19H2,1-8H3/b13-12+/t20-,21-,22-,26+,27-,28+/m0/s1
SMILES: COC1=CC(=C(C(=C1)Cl)OC)N2C(=O)[C@H]3[C@H]4CCCN4C5([C@@H]3C2=O)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C25H21ClN2O6/c1-33-12-10-15(26)20(34-2)17(11-12)28-23(31)18-16-8-5-9-27(16)25(19(18)24(28)32)21(29)13-6-3-4-7-14(13)22(25)30/h3-4,6-7,10-11,16,18-19H,5,8-9H2,1-2H3/t16-,18+,19+/m1/s1
SMILES: CC(C)[C@H](C(=O)O)NC(=O)[C@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](O1)OC(O3)(C)C)OC(O2)(C)C
InChI: InChI=1S/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/t8-,9+,10+,11-,12-,15+/m1/s1
SMILES: C1C2CC3CC1CC(C2)(C3)C(=O)[C@H]4[C@@H](C([C@H]5N4C=CC6=CC=CC=C56)(C#N)C#N)C7=CC=CC=C7Br
InChI: InChI=1S/C31H28BrN3O/c32-25-8-4-3-7-24(25)26-27(29(36)30-14-19-11-20(15-30)13-21(12-19)16-30)35-10-9-22-5-1-2-6-23(22)28(35)31(26,17-33)18-34/h1-10,19-21,26-28H,11-16H2/t19?,20?,21?,26-,27+,28-,30?/m0/s1
SMILES: C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)OC(=O)/C=C/C5=CC=CC=C5
InChI: InChI=1S/C30H40O7/c1-19(37-25(33)10-9-20-7-5-4-6-8-20)28(34)15-16-30(36)27(28,3)24(32)18-23-26(2)13-12-22(31)17-21(26)11-14-29(23,30)35/h4-11,19,22-24,31-32,34-36H,12-18H2,1-3H3/b10-9+/t19-,22-,23+,24+,26-,27+,28+,29-,30+/m0/s1
SMILES: CCCN1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=CC=C3)OC
InChI: InChI=1S/C22H23N5O/c1-3-8-27-9-7-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)15-5-4-6-16(10-15)28-2/h4-7,10,18-20,26H,3,8-9,12H2,1-2H3/t18?,19-,20+/m1/s1