EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C3([C@H]4N2C5=C(C=C4)C=C(C=C5)Cl)C(=O)C6=CC=CC=C6C3=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C33H21BrClNO3/c34-22-13-10-19(11-14-22)28-29(30(37)20-6-2-1-3-7-20)36-26-16-15-23(35)18-21(26)12-17-27(36)33(28)31(38)24-8-4-5-9-25(24)32(33)39/h1-18,27-29H/t27-,28-,29+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H24ClN5O2S/c1-12-5-3-4-6-15(12)21-18(27)22-16(26)11-28-19-24-23-17(25(19)2)13-7-9-14(20)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H2,21,22,26,27)/t12-,15-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)CCCCCNC(=O)C)CSC4=NC=CN4C
InChI: InChI=1S/C31H40N4O5S/c1-21-27(20-41-31-33-16-17-35(31)3)39-30(40-29(21)24-13-11-23(19-36)12-14-24)25-8-7-9-26(18-25)34-28(38)10-5-4-6-15-32-22(2)37/h7-9,11-14,16-18,21,27,29-30,36H,4-6,10,15,19-20H2,1-3H3,(H,32,37)(H,34,38)/t21-,27+,29+,30+/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=CC(=C5)[N+](=O)[O-])CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCC=C
InChI: InChI=1S/C43H57N3O10/c1-7-9-24-52-41(49)45(6)38-28-36(44-56-42(3,4)5)34-25-29(15-10-12-21-47)33(18-11-13-22-48)39-35-27-32(54-31-17-14-16-30(26-31)46(50)51)19-20-37(35)55-43(38,40(34)39)53-23-8-2/h7-8,14,16-17,19-20,25-27,29,33,38-40,47-48H,1-2,9-13,15,18,21-24,28H2,3-6H3/t29-,33+,38-,39+,40+,43+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)/C(=C/C)/COCC(=O)OC)OC3CCCCO3)OC4CCCCO4
InChI: InChI=1S/C33H52O7/c1-4-6-7-12-27(39-32-13-8-10-17-37-32)15-16-28-29-20-25(24(5-2)22-36-23-31(34)35-3)19-26(29)21-30(28)40-33-14-9-11-18-38-33/h5,15-16,19,26-30,32-33H,4,6-14,17-18,20-23H2,1-3H3/b16-15+,24-5+/t26-,27-,28+,29-,30+,32?,33?/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)NC(=O)C3=CC=CC=C3C(=O)[O-])NC4=NC=CC(=N4)C5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C25H22N4O7/c30-23(14-3-1-2-4-15(14)24(31)32)27-17-10-33-22-18(11-34-21(17)22)29-25-26-8-7-16(28-25)13-5-6-19-20(9-13)36-12-35-19/h1-9,17-18,21-22H,10-12H2,(H,27,30)(H,31,32)(H,26,28,29)/p-1/t17-,18-,21+,22+/m0/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)O)O
InChI: InChI=1S/C28H23Cl2FN2O8/c1-40-14-9-18(34)21(19(10-14)41-2)22-15-7-8-16-20(24(36)33(39)23(16)35)17(15)11-27(29)25(37)32(26(38)28(22,27)30)13-5-3-12(31)4-6-13/h3-7,9-10,16-17,20,22,34,39H,8,11H2,1-2H3/t16-,17+,20-,22+,27+,28-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@]3([C@@]2(C([NH+]=C3N)(OC)OC)C#N)C#N
InChI: InChI=1S/C16H16N4O2/c1-10-4-6-11(7-5-10)12-14(8-17)13(19)20-16(21-2,22-3)15(12,14)9-18/h4-7,12H,1-3H3,(H2,19,20)/p+1/t12-,14+,15+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@](O2)(CO)N=[N+]=[N-])O)O
InChI: InChI=1S/C9H12N6O5/c10-4-1-2-15(8(19)12-4)7-5(17)6(18)9(3-16,20-7)13-14-11/h1-2,5-7,16-18H,3H2,(H2,10,12,19)/t5-,6+,7-,9-/m1/s1
SMILES: CCCCC(=O)O[C@H]1[C@@H]2[C@@]\3([C@@H](C=C1C)C(=O)O[C@H]4C[C@@H](C/C=C(/C[C@H](/C=C/C=C3\CO2)C)\C)O[C@]5(C4)CC[C@@H]([C@H](O5)CC)C)O
InChI: InChI=1S/C37H54O8/c1-7-9-13-32(38)43-33-26(6)19-30-35(39)42-29-20-28(44-36(21-29)17-16-25(5)31(8-2)45-36)15-14-24(4)18-23(3)11-10-12-27-22-41-34(33)37(27,30)40/h10-12,14,19,23,25,28-31,33-34,40H,7-9,13,15-18,20-22H2,1-6H3/b11-10+,24-14+,27-12+/t23-,25-,28+,29-,30-,31+,33+,34+,36+,37+/m0/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC34CC5CC(C3)CC(C5)C4)C(=O)C6CC6)C(=O)NCCO
InChI: InChI=1S/C32H43IN2O7/c1-41-27-10-21(16-37)9-24(33)29(27)42-26-12-23(30(39)34-4-5-36)11-25(28(26)38)35(31(40)22-2-3-22)17-32-13-18-6-19(14-32)8-20(7-18)15-32/h9-10,12,18-20,22,25-26,28,36-38H,2-8,11,13-17H2,1H3,(H,34,39)/t18?,19?,20?,25-,26+,28+,32?/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN2[C@H](CCC3=CC=CC=C32)C
InChI: InChI=1S/C19H28N2O/c1-14-7-3-5-9-17(14)20-19(22)13-21-15(2)11-12-16-8-4-6-10-18(16)21/h4,6,8,10,14-15,17H,3,5,7,9,11-13H2,1-2H3,(H,20,22)/t14-,15+,17+/m1/s1
SMILES: CC[C@H]([C@H](C)[C@H]1[C@H]([C@@H](OC(O1)C2=CC=C(C=C2)OC)[C@H](C)[C@H]([C@](C)([C@H]3[C@H]([C@H](OC(O3)(C)C)[C@@H](C)C=C)C)O)SC4=CC=CC=C4)C)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C
InChI: InChI=1S/C55H76O7SSi/c1-15-36(3)47-39(6)50(61-54(11,12)60-47)55(13,56)51(63-43-26-20-17-21-27-43)40(7)49-38(5)48(58-52(59-49)41-32-34-42(57-14)35-33-41)37(4)46(16-2)62-64(53(8,9)10,44-28-22-18-23-29-44)45-30-24-19-25-31-45/h15,17-40,46-52,56H,1,16H2,2-14H3/t36-,37-,38+,39-,40-,46+,47+,48-,49+,50+,51+,52?,55-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=C(C=C4)O)Cl)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C32H17Cl3F5N3O7/c33-18-9-13(44)4-5-15(18)20-14-6-7-16-19(28(46)41(27(16)45)11-2-1-3-12(8-11)43(49)50)17(14)10-31(34)29(47)42(30(48)32(20,31)35)26-24(39)22(37)21(36)23(38)25(26)40/h1-6,8-9,16-17,19-20,44H,7,10H2/t16-,17+,19-,20+,31+,32-/m0/s1
SMILES: C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)OC)OC)O)OC)C
InChI: InChI=1S/C21H24O5/c1-11-12(2)21(23)15-10-18(25-4)16(22)9-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12-,20-/m1/s1
SMILES: CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C19H22N2O5/c1-11-7-8-12(19(25)26-2)9-15(11)20-16(22)10-21-17(23)13-5-3-4-6-14(13)18(21)24/h7-9,13-14H,3-6,10H2,1-2H3,(H,20,22)/t13-,14+
SMILES: CCOC(=O)C1=C([C@@H]2CC[C@H]1[C@@H](C2=O)CC(=C)Br)C(=O)OCC
InChI: InChI=1S/C17H21BrO5/c1-4-22-16(20)13-10-6-7-11(14(13)17(21)23-5-2)15(19)12(10)8-9(3)18/h10-12H,3-8H2,1-2H3/t10-,11-,12-/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H]3CCC(=O)N3)O)C
InChI: InChI=1S/C11H17NO5/c1-11(2)16-9-7(14)8(15-10(9)17-11)5-3-4-6(13)12-5/h5,7-10,14H,3-4H2,1-2H3,(H,12,13)/t5-,7-,8+,9+,10+/m0/s1
SMILES: CC(C)CNC(=O)[C@@H](CC1=CC=CC=C1)[C@@H]2C[C@H](O[C@H]2N3C=CC(=O)NC3=O)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H43N3O5Si/c1-19(2)17-29-25(33)22(15-20-11-9-8-10-12-20)23-16-21(18-35-37(6,7)28(3,4)5)36-26(23)31-14-13-24(32)30-27(31)34/h8-14,19,21-23,26H,15-18H2,1-7H3,(H,29,33)(H,30,32,34)/t21-,22-,23-,26+/m0/s1
SMILES: C[C@H]1[C@H]2[C@H](CCN(C2=O)C)[C@H](C3=C1C4=CC=CC=C4N3)C#N
InChI: InChI=1S/C18H19N3O/c1-10-15-12-5-3-4-6-14(12)20-17(15)13(9-19)11-7-8-21(2)18(22)16(10)11/h3-6,10-11,13,16,20H,7-8H2,1-2H3/t10-,11-,13-,16+/m1/s1
SMILES: CS(=O)(=O)O.C1CC[C@H]2C[C@@H]([C@H](C[C@@H]2C1)C3=CC=CC=C3)N
InChI: InChI=1S/C16H23N.CH4O3S/c17-16-11-14-9-5-4-8-13(14)10-15(16)12-6-2-1-3-7-12;1-5(2,3)4/h1-3,6-7,13-16H,4-5,8-11,17H2;1H3,(H,2,3,4)/t13-,14-,15+,16-;/m0./s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNC(=O)CCCC(=O)O)O)O)C(=O)O)O
InChI: InChI=1S/C16H24N2O10/c1-7(19)18-13-8(20)5-10(16(26)27)28-15(13)14(25)9(21)6-17-11(22)3-2-4-12(23)24/h5,8-9,13-15,20-21,25H,2-4,6H2,1H3,(H,17,22)(H,18,19)(H,23,24)(H,26,27)/t8-,9+,13+,14+,15+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC(=C(C=C7)O)F)C(=O)N(C5=O)C8CCCCC8
InChI: InChI=1S/C39H38FN3O5/c1-22-12-15-25(16-13-22)41-43-36(46)30-21-29-27(17-18-28-33(29)37(47)42(35(28)45)26-10-6-3-7-11-26)34(23-14-19-32(44)31(40)20-23)39(30,38(43)48)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,19-20,26,28-30,33-34,41,44H,3,6-7,10-11,18,21H2,1H3/t28-,29+,30-,33-,34-,39+/m0/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+/m0/s1
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)Cl
InChI: InChI=1S/C20H27ClO2/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1
SMILES: C[C@]1([C@]2([C@@]1(C3(N=C2N)OCCO3)C#N)C#N)C4=CC=C(C=C4)OC
InChI: InChI=1S/C17H16N4O3/c1-14(11-3-5-12(22-2)6-4-11)15(9-18)13(20)21-17(16(14,15)10-19)23-7-8-24-17/h3-6H,7-8H2,1-2H3,(H2,20,21)/t14-,15+,16-/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@@H]3[C@@H]([C@@H]2O1)OC(O3)(C)C)C[NH3+])C
InChI: InChI=1S/C12H21NO5/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10H,5,13H2,1-4H3/p+1/t6-,7+,8-,9-,10+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CCC2=NC(=NO2)C3=CSC=C3
InChI: InChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-15(22)10-24-17(23)7-6-16-20-18(21-25-16)13-8-9-26-11-13/h8-9,11-12,14H,2-7,10H2,1H3,(H,19,22)/t12-,14+/m1/s1
SMILES: C1=CN(C(=O)N=C1N)C[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C10H15N3O5/c11-7-1-2-13(10(17)12-7)3-5-8(15)9(16)6(4-14)18-5/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6+,8-,9+/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)N2[C@H]3CS(=O)(=O)C[C@@H]3SC2=NC(=O)C(C)C
InChI: InChI=1S/C16H19ClN2O3S2/c1-9(2)15(20)18-16-19(12-6-11(17)5-4-10(12)3)13-7-24(21,22)8-14(13)23-16/h4-6,9,13-14H,7-8H2,1-3H3/t13-,14-/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=C7OC)O)OC
InChI: InChI=1S/C39H36N4O7/c1-20-16-30(45)29-19-28-26(34(35(29)37(20)46)36-31(49-4)17-25(44)18-32(36)50-5)14-15-27-33(28)39(48)43(38(27)47)24-12-8-22(9-13-24)41-40-21-6-10-23(11-7-21)42(2)3/h6-14,16-18,27-28,33-34,44H,15,19H2,1-5H3/t27-,28+,33-,34-/m0/s1
SMILES: CC1=CC(=O)[C@H]2C[C@@H]1[C@H](NC2(C)C)CC3=CNC4=CC=CC=C43
InChI: InChI=1S/C20H24N2O/c1-12-8-19(23)16-10-15(12)18(22-20(16,2)3)9-13-11-21-17-7-5-4-6-14(13)17/h4-8,11,15-16,18,21-22H,9-10H2,1-3H3/t15-,16+,18+/m0/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](/C(=N/OC)/[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)CC=C)O)(C)O)C)C)N(C(=O)O2)NCCCN4C=C(N=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C45H67FN6O10/c1-12-21-50(10)33-23-28(4)59-40(36(33)53)61-39-30(6)38(54)44(8,46)41(55)60-34(13-2)45(9)37(29(5)35(49-58-11)27(3)24-43(39,7)57)52(42(56)62-45)48-20-17-22-51-25-32(47-26-51)31-18-15-14-16-19-31/h12,14-16,18-19,25-30,33-34,36-37,39-40,48,53,57H,1,13,17,20-24H2,2-11H3/b49-35+/t27-,28-,29+,30+,33+,34-,36-,37?,39-,40?,43-,44+,45-/m1/s1
SMILES: COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC)O
InChI: InChI=1S/C11H16N2O6/c1-17-5-6-8(15)9(18-2)10(19-6)13-4-3-7(14)12-11(13)16/h3-4,6,8-10,15H,5H2,1-2H3,(H,12,14,16)/t6-,8-,9-,10-/m1/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl
InChI: InChI=1S/C16H19ClN2O4/c1-10-7-11(10)16(22)23-9-15(21)19(2)8-14(20)18-13-6-4-3-5-12(13)17/h3-6,10-11H,7-9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)CNC(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C20H28N2O5/c1-13-5-4-6-17(14(13)2)22-18(23)12-27-19(24)11-21-20(25)15-7-9-16(26-3)10-8-15/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,21,25)(H,22,23)/t13-,14+,17-/m0/s1
SMILES: CC1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(O3)(C)C)O)NC(=O)C
InChI: InChI=1S/C18H25NO6/c1-10-6-5-7-12(8-10)23-17-14(19-11(2)20)15(21)16-13(24-17)9-22-18(3,4)25-16/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15-,16-,17-/m1/s1
SMILES: C[C@@H](C(=O)C1=CC=C(C=C1)F)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H20FNO5/c1-12(18(24)13-6-8-14(21)9-7-13)27-17(23)10-11-22-19(25)15-4-2-3-5-16(15)20(22)26/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3/t12-,15-,16+/m0/s1
SMILES: CC(C)(C)N1C(=O)[C@@H]2[C@@H](N[C@@]3([C@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CCSC
InChI: InChI=1S/C20H24FN3O3S/c1-19(2,3)24-16(25)14-13(7-8-28-4)23-20(15(14)17(24)26)11-9-10(21)5-6-12(11)22-18(20)27/h5-6,9,13-15,23H,7-8H2,1-4H3,(H,22,27)/t13-,14+,15+,20+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@H](CNC(=O)OC(C)(C)C)C(=O)OC)OC)C
InChI: InChI=1S/C17H29NO8/c1-16(2,3)26-15(20)18-8-9(13(19)22-7)10-11(21-6)12-14(23-10)25-17(4,5)24-12/h9-12,14H,8H2,1-7H3,(H,18,20)/t9-,10+,11-,12+,14+/m0/s1
SMILES: C[C@H]1C[C@@]12CCC[C@]3(C2CC[C@@]4([C@@H]3C[C@@H]([C@]5([C@H]4CC(=O)C(=C5)C(=O)C)C)OC(=O)CC(C)O)C)C
InChI: InChI=1S/C30H44O5/c1-17-15-30(17)10-7-9-27(4)22(30)8-11-28(5)23-13-21(33)20(19(3)32)16-29(23,6)25(14-24(27)28)35-26(34)12-18(2)31/h16-18,22-25,31H,7-15H2,1-6H3/t17-,18?,22?,23-,24+,25-,27-,28-,29+,30-/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=C4CNC(=O)NCC5=CC=CC=C5)CSC6=CC=CC=C6C(=O)O
InChI: InChI=1S/C41H40N2O6S/c1-27-36(26-50-37-14-8-7-13-35(37)39(45)46)48-40(49-38(27)31-17-15-29(25-44)16-18-31)32-21-19-30(20-22-32)34-12-6-5-11-33(34)24-43-41(47)42-23-28-9-3-2-4-10-28/h2-22,27,36,38,40,44H,23-26H2,1H3,(H,45,46)(H2,42,43,47)/t27-,36+,38+,40+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC(=CC=C4)N(CCCl)CCCl)CCC5=CC(=O)NC[C@]35C
InChI: InChI=1S/C29H38Cl2N2O3/c1-28-11-10-24-22(7-6-20-17-26(34)32-18-29(20,24)2)23(28)8-9-25(28)36-27(35)19-4-3-5-21(16-19)33(14-12-30)15-13-31/h3-5,16-17,22-25H,6-15,18H2,1-2H3,(H,32,34)/t22-,23-,24-,25-,28-,29-/m0/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O.[Na+].[Na+]
InChI: InChI=1S/C27H44N7O20P3S.2Na/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34;;/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45);;/q;2*+1/p-2/t14-,19-,20-,21+,25-,27?;;/m1../s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=C)C4)C)C
InChI: InChI=1S/C22H34O2/c1-14-9-11-21(3)16(13-14)5-6-17-18-7-8-20(24-15(2)23)22(18,4)12-10-19(17)21/h16-20H,1,5-13H2,2-4H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1
SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@@H](CCC2=CC=C(C=C2)C3=CC=CC=C3)O)O)O
InChI: InChI=1S/C32H42O5/c1-23(2)37-32(36)13-9-4-3-8-12-28-29(31(35)22-30(28)34)21-20-27(33)19-16-24-14-17-26(18-15-24)25-10-6-5-7-11-25/h3,5-8,10-11,14-15,17-18,20-21,23,27-31,33-35H,4,9,12-13,16,19,22H2,1-2H3/b8-3-,21-20+/t27-,28-,29-,30+,31-/m1/s1
SMILES: CCCCOC(=O)[C@@H]1[C@@H](N2C(=NC=N2)NC1=C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C18H22N4O3/c1-4-5-10-25-17(23)15-12(2)21-18-19-11-20-22(18)16(15)13-6-8-14(24-3)9-7-13/h6-9,11,15-16H,2,4-5,10H2,1,3H3,(H,19,20,21)/t15-,16-/m0/s1
SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C
InChI: InChI=1S/C19H31NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h13-16,21H,3-12H2,1-2H3/b20-17+/t13-,14+,15+,16+,18+,19+/m1/s1
SMILES: COC1=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=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)Br
InChI: InChI=1S/C40H30BrClFN3O9/c1-55-31-15-19(41)14-28(34(31)48)33-24-12-13-26-32(37(51)45(35(26)49)23-10-11-25(38(52)53)30(47)16-23)27(24)17-29-36(50)46(44-22-8-6-21(43)7-9-22)39(54)40(29,33)18-2-4-20(42)5-3-18/h2-12,14-16,26-27,29,32-33,44,47-48H,13,17H2,1H3,(H,52,53)/t26-,27+,29-,32-,33+,40+/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]3[C@@H]2O[C@@H](C3)OCC4=C(C5=CC=CC=C5C=C4)C6=NC=CC7=CC=CC=C76
InChI: InChI=1S/C32H33NO2/c1-31(2)26-14-16-32(31,3)30-25(26)18-27(35-30)34-19-22-13-12-20-8-4-6-10-23(20)28(22)29-24-11-7-5-9-21(24)15-17-33-29/h4-13,15,17,25-27,30H,14,16,18-19H2,1-3H3/t25-,26+,27-,30-,32-/m0/s1
SMILES: CN1C(=O)N[C@@H]([C@@H]([C@@]1(C(F)(F)F)O)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC
InChI: InChI=1S/C27H24ClF3N2O5/c1-33-25(35)32-23(22(26(33,36)27(29,30)31)24(34)17-6-4-3-5-7-17)18-10-13-20(21(14-18)37-2)38-15-16-8-11-19(28)12-9-16/h3-14,22-23,36H,15H2,1-2H3,(H,32,35)/t22-,23-,26+/m1/s1
SMILES: C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C(=O)NC3=O)ON2C4=CC=C(C=C4)Cl)F
InChI: InChI=1S/C17H12ClFN2O3/c18-10-3-7-12(8-4-10)21-14(9-1-5-11(19)6-2-9)13-15(24-21)17(23)20-16(13)22/h1-8,13-15H,(H,20,22,23)/t13-,14+,15+/m1/s1
SMILES: CS(=O)(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C22H26N2O3S/c1-28(26,27)24(15-16-5-3-2-4-6-16)20-11-9-18(10-12-20)22(25)23-21-14-17-7-8-19(21)13-17/h2-6,9-12,17,19,21H,7-8,13-15H2,1H3,(H,23,25)/t17-,19+,21+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O/C=C/C=O)COCC2=CC=CC=C2
InChI: InChI=1S/C22H26O10/c1-14(24)29-19-18(13-27-12-17-8-5-4-6-9-17)32-22(28-11-7-10-23)21(31-16(3)26)20(19)30-15(2)25/h4-11,18-22H,12-13H2,1-3H3/b11-7+/t18-,19-,20+,21-,22+/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1C(=O)C[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
InChI: InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)27-24(32)14-23-21-9-8-19-13-20(35-17(2)30)11-12-28(19,4)22(21)15-25(29(23,27)5)36-18(3)31/h16,19-23,25,27H,7-15H2,1-6H3/t16-,19-,20-,21-,22+,23+,25+,27+,28+,29-/m1/s1
SMILES: C[N+]1=CC=C(C=C1)C2=NOC(C2)/C=C/C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)OCC6=CC=C(C=C6)OC
InChI: InChI=1S/C32H31N7O7S2/c1-38-12-10-19(11-13-38)23-14-22(46-36-23)9-6-20-16-47-30-26(35-28(40)25(37-44-3)24-17-48-32(33)34-24)29(41)39(30)27(20)31(42)45-15-18-4-7-21(43-2)8-5-18/h4-13,17,22,26,30H,14-16H2,1-3H3,(H2-,33,34,35,40)/p+1/b9-6+,37-25-/t22?,26-,30-/m1/s1
SMILES: CC(C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI: InChI=1S/C17H27NO9/c1-8(2)24-17-14(18-9(3)19)16(26-12(6)22)15(25-11(5)21)13(27-17)7-23-10(4)20/h8,13-17H,7H2,1-6H3,(H,18,19)/t13-,14+,15+,16-,17+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H]([C@H]3[C@@H](O2)C=CC(=O)O3)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C14H11F3O6S/c15-14(16,17)24(19,20)23-13-11(8-4-2-1-3-5-8)21-9-6-7-10(18)22-12(9)13/h1-7,9,11-13H/t9-,11-,12+,13-/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)[C@H]([C@@H](CCCCCCCCCCC)O)F)CO)O)OP(=O)(O)O
InChI: InChI=1S/C48H91FNO13P/c1-4-7-10-13-16-19-20-23-26-29-32-35-41(53)60-38(33-30-27-24-21-17-14-11-8-5-2)36-42(54)62-46-45(63-64(57,58)59)44(55)40(37-51)61-48(46)50-47(56)43(49)39(52)34-31-28-25-22-18-15-12-9-6-3/h38-40,43-46,48,51-52,55H,4-37H2,1-3H3,(H,50,56)(H2,57,58,59)/t38-,39-,40-,43+,44-,45+,46-,48-/m1/s1
SMILES: CC(=CCC[C@](C)(C1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
InChI: InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22?,23-,24+,25-,27-,28+,29+,30+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC(=C5)Cl)O)C(=O)N(C4=O)C6=CC=C(C=C6)I)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C33H24Cl2FIN2O5/c1-33-23(30(42)39(32(33)44)18-7-10-25(36)24(35)13-18)14-21-19(28(33)22-12-15(34)2-11-26(22)40)8-9-20-27(21)31(43)38(29(20)41)17-5-3-16(37)4-6-17/h2-8,10-13,20-21,23,27-28,40H,9,14H2,1H3/t20-,21+,23-,27-,28+,33+/m0/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN5C=C(N=N5)CSC6=NC(=O)C(=NN6C)OC(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C41H37N7O7S2/c1-41(36(48-32(49)23-33(48)57(41,52)53)39(51)55-35(29-19-11-5-12-20-29)30-21-13-6-14-22-30)26-47-24-31(43-45-47)25-56-40-42-37(50)38(44-46(40)2)54-34(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,24,33-36H,23,25-26H2,1-2H3/t33-,36+,41+/m1/s1
SMILES: CC(=O)N1CC=C2[C@@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=CC=C3)OC
InChI: InChI=1S/C21H19N5O2/c1-13(27)26-7-6-16-17(9-22)20(25)21(11-23,12-24)19(18(16)10-26)14-4-3-5-15(8-14)28-2/h3-6,8,18-19H,7,10,25H2,1-2H3/t18-,19-/m1/s1
SMILES: CC1(C2=CC=CC=C2N3[C@@]14C[C@H]([C@H]3C(=O)NC5=CC=CC=C5)C6=CC=CC=C6O4)C
InChI: InChI=1S/C26H24N2O2/c1-25(2)20-13-7-8-14-21(20)28-23(24(29)27-17-10-4-3-5-11-17)19-16-26(25,28)30-22-15-9-6-12-18(19)22/h3-15,19,23H,16H2,1-2H3,(H,27,29)/t19-,23-,26+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3N=C(C4=C(S3(=O)=O)C=C(C=C4)CCN5C=C[N+](=C5)CCO)C6=CC=CC=C6)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C31H33N5O7S/c1-19-24(29(31(40)41)36-28(19)26(20(2)38)30(36)39)17-35-32-27(22-6-4-3-5-7-22)23-9-8-21(16-25(23)44(35,42)43)10-11-33-12-13-34(18-33)14-15-37/h3-9,12-13,16,18-20,26,28,37-38H,10-11,14-15,17H2,1-2H3/p+1/t19-,20+,26+,28+/m0/s1
SMILES: COCC(=O)N(CC1=CC=CC=C1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C27H33IN2O8/c1-36-16-24(33)30(14-17-6-4-3-5-7-17)21-12-19(27(35)29-8-9-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)37-2/h3-7,10-11,13,21-22,25,31-32,34H,8-9,12,14-16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1
SMILES: CC[C@@H]1C2(C([C@H](C(=O)[C@@H](C[C@]3([C@@H](C[C@H]([C@H](C(=O)O1)C)OCC(CO3)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)NC(=O)O2)C
InChI: InChI=1S/C33H56N2O10/c1-11-24-33(8)28(34-31(39)45-33)21(6)26(36)18(3)14-32(7)25(44-30-27(37)22(35(9)10)12-19(4)42-30)13-23(20(5)29(38)43-24)40-15-17(2)16-41-32/h17-25,27-28,30,37H,11-16H2,1-10H3,(H,34,39)/t17?,18-,19-,20-,21+,22+,23-,24-,25-,27-,28?,30?,32+,33?/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)OCC(=O)N3CCC4=CC=CC=C43
InChI: InChI=1S/C21H25N3O5/c1-14-6-4-5-10-21(14)19(27)24(20(28)22-21)12-18(26)29-13-17(25)23-11-9-15-7-2-3-8-16(15)23/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,22,28)/t14-,21+/m1/s1
SMILES: C[C@@H](C=C)[C@H](CO)[C@H]1[C@H]([C@H](CC=C1C=C)[Si](C)(C)C)O
InChI: InChI=1S/C17H30O2Si/c1-7-12(3)14(11-18)16-13(8-2)9-10-15(17(16)19)20(4,5)6/h7-9,12,14-19H,1-2,10-11H2,3-6H3/t12-,14-,15-,16-,17-/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@@H](CO2)O)O[C@@H]1NC3=CC=CC=[NH+]3
InChI: InChI=1S/C11H14N2O3/c14-7-6-15-8-5-10(16-11(7)8)13-9-3-1-2-4-12-9/h1-4,7-8,10-11,14H,5-6H2,(H,12,13)/p+1/t7-,8-,10+,11-/m1/s1
SMILES: COC(=O)[C@]12CC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C[C@H]1C[C@H]5[C@@H]2COC5=O
InChI: InChI=1S/C25H24O4/c1-28-24(27)25-14-18(12-19(25)13-20-21(25)15-29-23(20)26)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,19-21H,12-15H2,1H3/t19-,20-,21-,25+/m0/s1
SMILES: C1CCCN(CCC1)[C@H]2[C@H](CC3=CC=CC=C23)NS(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H28N2O2S/c25-27(26,19-12-5-4-6-13-19)23-21-17-18-11-7-8-14-20(18)22(21)24-15-9-2-1-3-10-16-24/h4-8,11-14,21-23H,1-3,9-10,15-17H2/t21-,22+/m0/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CNC3=CC=CC=C3
InChI: InChI=1S/C16H18N2O2/c1-11-6-5-9-13-14(11)16(20)18(15(13)19)10-17-12-7-3-2-4-8-12/h2-8,11,13-14,17H,9-10H2,1H3/t11-,13+,14-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1[NH2+]CC2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1S/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3/p+1/t11-,14+/m1/s1
SMILES: CC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)OC)OC(=NCCCl)OC(=O)NCCCl)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H32Cl2N2O14/c1-12(28)35-11-17(37-14(3)30)19-18(38-15(4)31)16(36-13(2)29)10-23(40-19,20(32)34-5)41-22(27-9-7-25)39-21(33)26-8-6-24/h16-19H,6-11H2,1-5H3,(H,26,33)/t16-,17-,18-,19-,23+/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CNC(=O)C6=CC=C(C=C6)CNS(=O)(=O)C7=CC=CC8=C7C=CC=C8N(C)C)C(=C1OC)O)OC
InChI: InChI=1S/C48H54N6O9S/c1-25-44(60-6)31-21-35-41-40-32(45(61-7)26(2)47(63-9)43(40)56)20-34(53(41)5)36(22-49)54(35)37(39(31)42(55)46(25)62-8)24-50-48(57)28-18-16-27(17-19-28)23-51-64(58,59)38-15-11-12-29-30(38)13-10-14-33(29)52(3)4/h10-19,34-37,41,51,55-56H,20-21,23-24H2,1-9H3,(H,50,57)/t34-,35-,36-,37-,41-/m0/s1
SMILES: CCCCNC(=O)OC[C@@]12CO[C@@H]([C@@H]([C@H]1C)C(=C[C@@H]2C)C)/C=C/C
InChI: InChI=1S/C20H33NO3/c1-6-8-10-21-19(22)24-13-20-12-23-17(9-7-2)18(16(20)5)14(3)11-15(20)4/h7,9,11,15-18H,6,8,10,12-13H2,1-5H3,(H,21,22)/b9-7+/t15-,16+,17+,18+,20+/m0/s1
SMILES: CN1[C@@H]2C3=CC=CC=C3OC[C@@]2(CO1)C4=CC5=C(C=C4)OCCO5
InChI: InChI=1S/C19H19NO4/c1-20-18-14-4-2-3-5-15(14)23-11-19(18,12-24-20)13-6-7-16-17(10-13)22-9-8-21-16/h2-7,10,18H,8-9,11-12H2,1H3/t18-,19-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN(CC=C)C5CCCC5
InChI: InChI=1S/C38H47N3O6/c1-4-21-41(32-15-8-9-16-32)24-34-26(2)35(29-19-17-28(25-42)18-20-29)47-37(46-34)30-13-10-14-31(23-30)39-38(44)40-33(36(43)45-3)22-27-11-6-5-7-12-27/h4-7,10-14,17-20,23,26,32-35,37,42H,1,8-9,15-16,21-22,24-25H2,2-3H3,(H2,39,40,44)/t26-,33+,34+,35+,37+/m1/s1
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)NC(=O)OCC3=CC=CC=C3)[C@H]([C@H]1O)C4=CC=CC=C4)CCCC
InChI: InChI=1S/C32H39NO5S/c1-3-5-19-32(20-6-4-2)23-39(36,37)28-18-17-26(33-31(35)38-22-24-13-9-7-10-14-24)21-27(28)29(30(32)34)25-15-11-8-12-16-25/h7-18,21,29-30,34H,3-6,19-20,22-23H2,1-2H3,(H,33,35)/t29-,30-/m1/s1
SMILES: C1C[C@H]2C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC5=C(C=C4)OCCO5
InChI: InChI=1S/C17H17NO4/c19-16-14-9-1-2-10(7-9)15(14)17(20)18(16)11-3-4-12-13(8-11)22-6-5-21-12/h3-4,8-10,14-15H,1-2,5-7H2/t9-,10-,14-,15-/m0/s1
SMILES: CCCCCCCCCNC(=O)CC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CCC(=O)NCCCCCCCCC)O)O)O)O)O)O
InChI: InChI=1S/C34H64N2O11/c1-3-5-7-9-11-13-15-21-35-25(37)19-17-23-27(39)29(41)31(43)33(45-23)47-34-32(44)30(42)28(40)24(46-34)18-20-26(38)36-22-16-14-12-10-8-6-4-2/h23-24,27-34,39-44H,3-22H2,1-2H3,(H,35,37)(H,36,38)/t23-,24-,27-,28-,29-,30+,31-,32-,33-,34?/m1/s1