EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC
InChI: InChI=1S/C17H23N3O5/c1-11-5-3-4-6-14(11)19-16(21)10-25-17(22)13-9-12(20(23)24)7-8-15(13)18-2/h7-9,11,14,18H,3-6,10H2,1-2H3,(H,19,21)/t11-,14+/m0/s1
SMILES: CC1(O[C@@H]([C@@](O1)(COC(=O)C(C)(C)C)[C@]23[C@H]([C@H]([C@H]4CO[C@@H]2O4)OC(=O)C(C)(C)C)OC(O3)(C)C)COC(=O)C(C)(C)C)C
InChI: InChI=1S/C31H50O12/c1-25(2,3)21(32)35-15-18-30(42-28(10,11)40-18,16-37-22(33)26(4,5)6)31-20(41-29(12,13)43-31)19(17-14-36-24(31)38-17)39-23(34)27(7,8)9/h17-20,24H,14-16H2,1-13H3/t17-,18-,19+,20+,24-,30+,31+/m1/s1
SMILES: C1CC[C@]23[C@H](C1)C([C@]([C@H](O2)C4=CC=CO4)(C(=N)O3)C#N)(C#N)C#N
InChI: InChI=1S/C17H14N4O3/c18-8-15(9-19)12-5-1-2-6-17(12)23-13(11-4-3-7-22-11)16(15,10-20)14(21)24-17/h3-4,7,12-13,21H,1-2,5-6H2/t12-,13-,16-,17+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)C9=CC=C(C=C9)N=NC1=CC=C(C=C1)N(C)C)O
InChI: InChI=1S/C50H46ClN7O6S/c1-7-64-40-22-27(8-20-39(40)59)44-33-18-19-34-43(48(62)57(46(34)60)32-16-12-30(13-17-32)53-52-29-10-14-31(15-11-29)55(4)5)36(33)24-37-47(61)58(49(63)50(37,44)3)42-25-38(54-56(42)6)45-26(2)35-23-28(51)9-21-41(35)65-45/h8-18,20-23,25,34,36-37,43-44,59H,7,19,24H2,1-6H3/t34-,36+,37-,43-,44-,50+/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)[C@@H]([C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13,15-18,20-21,28H,4-12H2,1-3H3,(H,26,27)/t13-,15-,16+,17+,18+,20+,21-,23-,24-/m1/s1
SMILES: CC(=O)[C@@H]1[C@@H](C[C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@]1(O2)C)CNC6=O)N(C)C(=O)C9=CC=CC=C9
InChI: InChI=1S/C36H30N4O4/c1-19(41)31-26(38(3)35(43)20-11-5-4-6-12-20)17-27-39-24-15-9-7-13-21(24)29-30-23(18-37-34(30)42)28-22-14-8-10-16-25(22)40(33(28)32(29)39)36(31,2)44-27/h4-16,26-27,31H,17-18H2,1-3H3,(H,37,42)/t26-,27-,31-,36+/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)[NH2+]CC3=CC=CC=C3)Br.[Br-]
InChI: InChI=1S/C13H16BrNO3.BrH/c14-10-9-7-17-13(18-9)12(16)11(10)15-6-8-4-2-1-3-5-8;/h1-5,9-13,15-16H,6-7H2;1H/t9-,10-,11+,12-,13-;/m1./s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
SMILES: CC(=O)S[C@@H]1[C@H](C(=O)N1C(=P(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)OC)Br
InChI: InChI=1S/C33H29BrNO5PS/c1-23(36)42-32-29(34)30(37)35(32)31(33(38)40-22-24-18-20-25(39-2)21-19-24)41(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,29,32H,22H2,1-2H3/t29-,32+/m0/s1
SMILES: CCCCCSC(=O)[C@H]1[C@H](O1)C(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C23H27NO3S/c1-2-3-10-15-28-23(26)21-20(27-21)22(25)24(16-18-11-6-4-7-12-18)17-19-13-8-5-9-14-19/h4-9,11-14,20-21H,2-3,10,15-17H2,1H3/t20-,21+/m0/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O)O
InChI: InChI=1S/C42H82O20S3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)29-56-41-37(45)36(44)39(34(60-41)31-58-64(50,51)52)61-42-38(46)40(62-65(53,54)55)35(43)33(59-42)30-57-63(47,48)49/h32-46H,3-31H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/t33-,34-,35+,36-,37-,38-,39-,40+,41-,42+/m1/s1
SMILES: CC[C@H]1[C@H]([C@@H]([C@H](C(=O)O1)OC)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C15H30O4Si/c1-9-11-10(2)12(13(17-6)14(16)18-11)19-20(7,8)15(3,4)5/h10-13H,9H2,1-8H3/t10-,11+,12+,13-/m1/s1
SMILES: CC1=C(C=CC(=C1)C#N)N2CCN(CC2)C(=O)[C@@H]3[C@H](C[C@@H](CN3)N(C)C(=O)COC)C(=O)NO
InChI: InChI=1S/C23H32N6O5/c1-15-10-16(12-24)4-5-19(15)28-6-8-29(9-7-28)23(32)21-18(22(31)26-33)11-17(13-25-21)27(2)20(30)14-34-3/h4-5,10,17-18,21,25,33H,6-9,11,13-14H2,1-3H3,(H,26,31)/t17-,18-,21-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)SC2=NN=C(N2C)C3=C(OC=C3)C
InChI: InChI=1S/C18H26N4O2S/c1-11-7-5-6-8-15(11)19-17(23)13(3)25-18-21-20-16(22(18)4)14-9-10-24-12(14)2/h9-11,13,15H,5-8H2,1-4H3,(H,19,23)/t11-,13-,15+/m0/s1
SMILES: CCOC1=CC=CC=C1OCCCC(=O)NNC(=S)N[C@H]2CCC[C@H]([C@@H]2C)C
InChI: InChI=1S/C21H33N3O3S/c1-4-26-18-11-5-6-12-19(18)27-14-8-13-20(25)23-24-21(28)22-17-10-7-9-15(2)16(17)3/h5-6,11-12,15-17H,4,7-10,13-14H2,1-3H3,(H,23,25)(H2,22,24,28)/t15-,16+,17+/m1/s1
SMILES: CC1=C(OC(=O)O1)CN2CC[C@H](CC[C@H]2C(=O)N[C@@H](C3[C@@H]([C@@H]([C@H]([C@H](O3)SC)O)O)O)[C@H](C)Cl)CCCOC
InChI: InChI=1S/C25H41ClN2O9S/c1-13(26)18(22-20(30)19(29)21(31)24(37-22)38-4)27-23(32)16-8-7-15(6-5-11-34-3)9-10-28(16)12-17-14(2)35-25(33)36-17/h13,15-16,18-22,24,29-31H,5-12H2,1-4H3,(H,27,32)/t13-,15-,16-,18+,19-,20+,21+,22?,24+/m0/s1
SMILES: C1=CO[C@@H]([C@H]([C@@H]1OC(=O)CCl)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)CCl)OC(=O)CCl)OC(=O)CCl)OC(=O)CCl)COC(=O)CCl
InChI: InChI=1S/C24H26Cl6O15/c25-3-14(31)38-9-12-20(11(1-2-37-12)40-16(33)5-27)45-24-23(44-19(36)8-30)22(43-18(35)7-29)21(42-17(34)6-28)13(41-24)10-39-15(32)4-26/h1-2,11-13,20-24H,3-10H2/t11-,12-,13-,20+,21+,22+,23-,24+/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H21ClN2O6/c1-28-16-7-6-12(21)10-15(16)22-17(24)11-29-18(25)8-9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3,(H,22,24)/t13-,14-/m0/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2O)CCC4=C3CC=C(C4)OC
InChI: InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,8-9,16-19,21H,3-4,6-7,10-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
SMILES: CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)[C@H]5[C@H](O5)[C@@H]([C@H]3O)O
InChI: InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)F)O
InChI: InChI=1S/C18H21FO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
SMILES: CO[C@]12C3=CC=CC=C3C(=O)[C@](O1)([C@@]4(C5=CC=CC=C5C(=O)[C@]2(O4)C6=CC=CC=C6)OC)C7=CC=CC=C7
InChI: InChI=1S/C32H24O6/c1-35-31-25-19-11-9-17-23(25)28(34)30(37-31,22-15-7-4-8-16-22)32(36-2)26-20-12-10-18-24(26)27(33)29(31,38-32)21-13-5-3-6-14-21/h3-20H,1-2H3/t29-,30+,31-,32+
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC6=NON=C6C3(C)C)C
InChI: InChI=1S/C30H44N2O3/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20-23(32-35-31-20)26(3,4)21(27)10-11-29(22,28)7/h8,19,21-22H,9-17H2,1-7H3,(H,33,34)/t19-,21-,22+,27-,28+,29+,30-/m0/s1
SMILES: C[C@]1([C@H]2[C@H](C3=CC=CC=C3OC2=O)C4=C(S1)NC(=O)S4)C(=O)[O-]
InChI: InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)/p-1/t8-,9-,15-/m0/s1
SMILES: CN(C)CC1=CC=CC=C1CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O
InChI: InChI=1S/C21H29N3O3/c1-23(2)14-16-8-4-3-7-15(16)13-22-19(25)11-12-24-20(26)17-9-5-6-10-18(17)21(24)27/h3-4,7-8,17-18H,5-6,9-14H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
SMILES: C/C(=N\OCC1=CC(=CC=C1)Cl)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O
InChI: InChI=1S/C20H20ClN3O7S/c1-10(23-31-7-12-4-3-5-14(21)6-12)17(26)22-15-18(27)24-16(20(28)29)13(8-30-11(2)25)9-32-19(15)24/h3-6,15,19H,7-9H2,1-2H3,(H,22,26)(H,28,29)/b23-10+/t15-,19-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)OC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C17H15NO6/c19-15(24-10-5-6-13-14(7-10)23-9-22-13)8-18-16(20)11-3-1-2-4-12(11)17(18)21/h1-2,5-7,11-12H,3-4,8-9H2/t11-,12-/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)[C@H]2[C@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)CC)OC
InChI: InChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,18-19,22,28H,4-5,9-10,13H2,1-3H3/p+1/t18-,19+,22+/m1/s1
SMILES: COC(=O)N1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@@H]4[C@H]([C@H]3C5=CC=C(O5)CO)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C23H22N2O10/c1-33-22(31)24-18(27)11-5-4-10-12(15(11)20(24)29)7-13-17(16(10)14-6-3-9(8-26)35-14)21(30)25(19(13)28)23(32)34-2/h3-4,6,11-13,15-17,26H,5,7-8H2,1-2H3/t11-,12+,13+,15-,16+,17+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@H]([C@@H]4CC=C[C@@H]4C5=CC(=CC2=C53)C(=O)O)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C25H22ClNO2/c26-17-9-7-14(8-10-17)23-20-6-2-5-19(20)22-12-16(25(28)29)11-21-18-4-1-3-15(18)13-27(23)24(21)22/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2,(H,28,29)/t15-,18+,19+,20-,23+/m1/s1
SMILES: CCN(CC)C(=O)C(=O)[C@@]12CC=C(C[C@@H]1N(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C25H28N2O4S/c1-4-26(5-2)24(29)23(28)25-16-15-18(3)17-22(25)27(21-14-10-9-13-20(21)25)32(30,31)19-11-7-6-8-12-19/h6-15,22H,4-5,16-17H2,1-3H3/t22-,25+/m0/s1
SMILES: C[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=C2)C(=O)O)C3=CC=CC=C3
InChI: InChI=1S/C18H19NO2/c1-13-16(15-10-6-3-7-11-15)17(18(20)21)19(13)12-14-8-4-2-5-9-14/h2-11,13,16-17H,12H2,1H3,(H,20,21)/t13-,16+,17+/m0/s1
SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)[NH3+])SC2)C(=O)[O-]
InChI: InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1
SMILES: C1[C@@H]([C@H](C2=CC=CC=C21)N)NC(=O)C3=CC4=C(N3)C(=C(S4)Cl)Cl
InChI: InChI=1S/C16H13Cl2N3OS/c17-12-14-11(23-15(12)18)6-10(20-14)16(22)21-9-5-7-3-1-2-4-8(7)13(9)19/h1-4,6,9,13,20H,5,19H2,(H,21,22)/t9-,13-/m0/s1
SMILES: C1C[C@@H]2[C@H]([C@H]([C@H]1N2CCF)C3=CC=C(C=C3)I)C(=O)O
InChI: InChI=1S/C15H17FINO2/c16-7-8-18-11-5-6-12(18)14(15(19)20)13(11)9-1-3-10(17)4-2-9/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1
SMILES: C[C@@]12[C@@H]3CCC(=C)[C@H]1[C@@H]([C@@](C([C@H]([C@H]([C@H]2OC(O3)(C)C)OCC4=CC=CC=C4)O)(C)C)(CCC=C)O[Si](C)(C)C5CCCCC5)OCC6=CC=CC=C6
InChI: InChI=1S/C45H66O6Si/c1-10-11-29-45(51-52(8,9)35-25-19-14-20-26-35)40(48-31-34-23-17-13-18-24-34)37-32(2)27-28-36-44(37,7)41(50-43(5,6)49-36)38(39(46)42(45,3)4)47-30-33-21-15-12-16-22-33/h10,12-13,15-18,21-24,35-41,46H,1-2,11,14,19-20,25-31H2,3-9H3/t36-,37-,38+,39-,40-,41+,44+,45+/m0/s1
SMILES: CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)C[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CNCC[C@H]4N
InChI: InChI=1S/C45H65N7O9/c1-28(2)38(52-40(54)24-33(22-30-13-7-4-8-14-30)50-45(61)35-27-47-20-19-36(35)46)26-41(55)51-37-16-10-9-15-34(37)44(60)49-32(21-29-11-5-3-6-12-29)23-39(53)48-31(25-43(58)59)17-18-42(56)57/h3-8,11-14,28,31-38,47H,9-10,15-27,46H2,1-2H3,(H,48,53)(H,49,60)(H,50,61)(H,51,55)(H,52,54)(H,56,57)(H,58,59)/t31-,32-,33-,34+,35+,36+,37+,38+/m0/s1
SMILES: CC1=NN=C(S1)SC[C@@H]2[C@H]([C@@H](OC(O2)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC5=C4N=CC=C5)C6=CC=C(C=C6)CO)C7=CC=CC=C7
InChI: InChI=1S/C37H34N4O5S3/c1-24-40-41-37(48-24)47-23-31-33(27-7-3-2-4-8-27)35(29-16-14-26(22-42)15-17-29)46-36(45-31)30-18-12-25(13-19-30)21-39-49(43,44)32-11-5-9-28-10-6-20-38-34(28)32/h2-20,31,33,35-36,39,42H,21-23H2,1H3/t31-,33-,35+,36?/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)CNC(=O)OCC=C)CN(C)[C@@H](C)[C@@H](C4=CC=CC=C4)O
InChI: InChI=1S/C34H42N2O6/c1-5-19-40-34(39)35-20-25-11-17-29(18-12-25)33-41-30(21-36(4)24(3)31(38)27-9-7-6-8-10-27)23(2)32(42-33)28-15-13-26(22-37)14-16-28/h5-18,23-24,30-33,37-38H,1,19-22H2,2-4H3,(H,35,39)/t23-,24+,30+,31+,32+,33+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
InChI: InChI=1S/C12H24O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7-,8+,9+,10+,11+,12+/m0/s1
SMILES: CC1=CC=C(C=C1)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O5/c1-11-3-7-15(8-4-11)22-16(24)10-28-21(27)12(2)23-19(25)17-13-5-6-14(9-13)18(17)20(23)26/h3-4,7-8,12-14,17-18H,5-6,9-10H2,1-2H3,(H,22,24)/t12-,13-,14+,17-,18-/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)NC(=O)C)CSC4=NC=CC=N4
InChI: InChI=1S/C25H27N3O4S/c1-16-22(15-33-25-26-12-3-13-27-25)31-24(20-8-10-21(11-9-20)28-17(2)30)32-23(16)19-6-4-18(14-29)5-7-19/h3-13,16,22-24,29H,14-15H2,1-2H3,(H,28,30)/t16-,22+,23+,24+/m0/s1
SMILES: CCC1=NOC(=C1)[C@@H]2[C@H]([C@H](C(O2)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H19NO8/c1-5-10-6-11(24-16-10)12-13(20-7(2)17)14(21-8(3)18)15(23-12)22-9(4)19/h6,12-15H,5H2,1-4H3/t12-,13-,14-,15?/m1/s1
SMILES: C[C@H]1CCC[C@@H]1OC(=O)C2=C(NC(=O)N[C@@H]2C3=CC=C(C=C3)Cl)C
InChI: InChI=1S/C18H21ClN2O3/c1-10-4-3-5-14(10)24-17(22)15-11(2)20-18(23)21-16(15)12-6-8-13(19)9-7-12/h6-10,14,16H,3-5H2,1-2H3,(H2,20,21,23)/t10-,14-,16+/m0/s1
SMILES: CCCN([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)O)OCC=C)CCCCO)CCCCO)C(=O)OC
InChI: InChI=1S/C36H54N2O8/c1-7-17-38(34(42)43-6)31-23-29(37-46-35(3,4)5)27-21-24(13-9-11-18-39)26(14-10-12-19-40)32-28-22-25(41)15-16-30(28)45-36(31,33(27)32)44-20-8-2/h8,15-16,21-22,24,26,31-33,39-41H,2,7,9-14,17-20,23H2,1,3-6H3/t24-,26+,31-,32+,33+,36+/m0/s1
SMILES: C1=C(OC([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O
InChI: InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1
SMILES: CC1([C@@H]2CC=C([C@H]1C2)C[NH+]3CC[NH+]4CCC[C@@H]4[C@@H]3C5CCCCC5)C
InChI: InChI=1S/C23H38N2/c1-23(2)19-11-10-18(20(23)15-19)16-25-14-13-24-12-6-9-21(24)22(25)17-7-4-3-5-8-17/h10,17,19-22H,3-9,11-16H2,1-2H3/p+2/t19-,20-,21-,22+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@H]([C@@H]2OC1=O)O3
InChI: InChI=1S/C9H11NO4/c1-3(11)10-6-4-2-5-8(13-5)7(4)14-9(6)12/h4-8H,2H2,1H3,(H,10,11)/t4-,5+,6+,7+,8+/m0/s1
SMILES: CC1(O[C@H]([C@H](O1)C2=CC=CC=C2)[C@H]3[C@H](C=CC(=O)O3)O)C
InChI: InChI=1S/C16H18O5/c1-16(2)20-13(10-6-4-3-5-7-10)15(21-16)14-11(17)8-9-12(18)19-14/h3-9,11,13-15,17H,1-2H3/t11-,13+,14+,15+/m0/s1
SMILES: CC(=C)[C@@H]1CCC(C(=O)C1)C[C@@H]2[C@H](OC(O2)(C)C)C=C
InChI: InChI=1S/C17H26O3/c1-6-15-16(20-17(4,5)19-15)10-13-8-7-12(11(2)3)9-14(13)18/h6,12-13,15-16H,1-2,7-10H2,3-5H3/t12-,13?,15-,16-/m1/s1
SMILES: C#C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]1NCCCN[C@H]3C[C@@H]4CCCC[C@H]4[C@@H]3C#C
InChI: InChI=1S/C25H38N2/c1-3-20-22-12-7-5-10-18(22)16-24(20)26-14-9-15-27-25-17-19-11-6-8-13-23(19)21(25)4-2/h1-2,18-27H,5-17H2/t18-,19-,20-,21-,22+,23+,24-,25+/m0/s1
SMILES: CC1=CC2=C([C@@H]3C4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)OC(=O)OC=C)OC)OCO7)C)OC(=O)C)C(=C1OC)OC(=O)OC=C
InChI: InChI=1S/C45H47N3O15S/c1-9-56-43(52)62-29-15-23-11-12-46-45(25(23)16-28(29)54-7)18-64-40-32-31(38-37(59-19-60-38)21(4)36(32)61-22(5)49)27(17-58-42(45)51)48-34(40)33-30-24(14-26(41(48)50)47(33)6)13-20(3)35(55-8)39(30)63-44(53)57-10-2/h9-10,13,15-16,26-27,33-34,40-41,46,50H,1-2,11-12,14,17-19H2,3-8H3/t26-,27-,33+,34?,40+,41-,45+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CN3CCN(CC3)CC4=CSC=C4
InChI: InChI=1S/C18H25N3O2S/c22-17-15-3-1-2-4-16(15)18(23)21(17)13-20-8-6-19(7-9-20)11-14-5-10-24-12-14/h5,10,12,15-16H,1-4,6-9,11,13H2/t15-,16-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CSC3=NC=NN3)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=C(O5)C6=C(C=CC(=C6)C(F)(F)F)Cl)C
InChI: InChI=1S/C36H37ClF3N3O4S/c1-21-4-3-14-34(2)28(13-15-35(34,46)19-48-33-41-20-42-43-33)25-9-6-22(16-24(44)8-5-21)17-26(25)32(45)31-12-11-30(47-31)27-18-23(36(38,39)40)7-10-29(27)37/h4,6-7,9-12,17-18,20,24,28,44,46H,3,5,8,13-16,19H2,1-2H3,(H,41,42,43)/t24-,28-,34-,35+/m0/s1
SMILES: C1CCN(CC1)CCNC2=NC(=C3C(=N2)N(C=N3)[C@@H]4C[C@@H]([C@H]([C@H]4O)O)N5C=C(C=N5)CO)NCC(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C35H43N9O3/c45-22-24-19-39-44(21-24)29-18-28(31(46)32(29)47)43-23-38-30-33(40-35(41-34(30)43)36-14-17-42-15-8-3-9-16-42)37-20-27(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,19,21,23,27-29,31-32,45-47H,3,8-9,14-18,20,22H2,(H2,36,37,40,41)/t28-,29+,31+,32-/m1/s1
SMILES: C/C=C/1\CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)CO
InChI: InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15-,17-,18-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2[C@H]([C@H]3[C@@H](COC(O3)C4=CC=CC=C4)O[C@@H]2OC)O
InChI: InChI=1S/C21H25NO7S/c1-13-8-10-15(11-9-13)30(24,25)22-17-18(23)19-16(28-21(17)26-2)12-27-20(29-19)14-6-4-3-5-7-14/h3-11,16-23H,12H2,1-2H3/t16-,17-,18-,19-,20?,21+/m1/s1
SMILES: CCO[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)C3=CC=NC4=CC=CC=C34
InChI: InChI=1S/C21H26N2O/c1-3-15-14-23-12-10-16(15)13-20(23)21(24-4-2)18-9-11-22-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20-21H,1,4,10,12-14H2,2H3/t15-,16-,20+,21-/m0/s1
SMILES: CCOC1=C(C(=O)N2C=CC=CC2=N1)[C@H]3[C@@H]4[C@@H](C(=O)N(C4=O)C5=CC=CC=C5)N(N3)C6=CC=CC=C6
InChI: InChI=1S/C27H23N5O4/c1-2-36-24-21(25(33)30-16-10-9-15-19(30)28-24)22-20-23(32(29-22)18-13-7-4-8-14-18)27(35)31(26(20)34)17-11-5-3-6-12-17/h3-16,20,22-23,29H,2H2,1H3/t20-,22-,23+/m1/s1
SMILES: C[C@]1\2CCCC([C@@H]3[C@H]1CC[C@@H]3/C2=C/C=N/OCC4=CC=C(C=C4)OC5=CC=CC=C5)(C)C
InChI: InChI=1S/C29H35NO2/c1-28(2)17-7-18-29(3)25(24-14-15-26(29)27(24)28)16-19-30-31-20-21-10-12-23(13-11-21)32-22-8-5-4-6-9-22/h4-6,8-13,16,19,24,26-27H,7,14-15,17-18,20H2,1-3H3/b25-16-,30-19+/t24-,26-,27+,29-/m1/s1
SMILES: CC(CCC[C@]1([C@@H]2CC[C@@](O2)(CO1)CC(=O)O)C)C(CC=C(C)C)O
InChI: InChI=1S/C20H34O5/c1-14(2)7-8-16(21)15(3)6-5-10-19(4)17-9-11-20(25-17,13-24-19)12-18(22)23/h7,15-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t15?,16?,17-,19-,20-/m0/s1
SMILES: CC(=O)N[C@@H](CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1)C3=CC=CC=C3
InChI: InChI=1S/C20H28N2O2/c1-15(23)21-19(17-8-3-2-4-9-17)13-20(24)22-12-11-16-7-5-6-10-18(16)14-22/h2-4,8-9,16,18-19H,5-7,10-14H2,1H3,(H,21,23)/t16-,18+,19-/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@](C2)(C#C[Si](C)(C)C)O[Si](C)(C)C)C=C)C
InChI: InChI=1S/C19H34OSi2/c1-10-18-12-11-16(17(18,2)3)15-19(18,20-22(7,8)9)13-14-21(4,5)6/h10,16H,1,11-12,15H2,2-9H3/t16-,18-,19-/m1/s1
SMILES: CC(C)N1C2=C(C=N1)C(=CC(=N2)C3CC3)C(=O)N4CCC[C@H]5[C@H]4CCCC5
InChI: InChI=1S/C22H30N4O/c1-14(2)26-21-18(13-23-26)17(12-19(24-21)15-9-10-15)22(27)25-11-5-7-16-6-3-4-8-20(16)25/h12-16,20H,3-11H2,1-2H3/t16-,20+/m0/s1
SMILES: COC1=CC=C(C=C1)CN2C(=O)[C@H]3[C@H]([NH2+][C@]4([C@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CCC(=O)N
InChI: InChI=1S/C24H23ClN4O5/c1-34-14-5-2-12(3-6-14)11-29-21(31)19-17(8-9-18(26)30)28-24(20(19)22(29)32)15-10-13(25)4-7-16(15)27-23(24)33/h2-7,10,17,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/p+1/t17-,19+,20-,24+/m1/s1
SMILES: C1C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)OCC3=CC=CC=C3)OCCO)COCC4=CC=CC=C4
InChI: InChI=1S/C24H28O8/c25-11-12-28-24-23(29-14-18-9-5-2-6-10-18)22-21(32-20(26)16-30-22)19(31-24)15-27-13-17-7-3-1-4-8-17/h1-10,19,21-25H,11-16H2/t19-,21+,22+,23-,24-/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
SMILES: CN1C[C@H]2C[C@@H](CC[C@]2(C1)C3=CC(=C(C=C3)OC)OC)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI: InChI=1S/C23H29N3O4/c1-25-14-18-12-19(24-22(27)16-7-10-26(28)11-8-16)6-9-23(18,15-25)17-4-5-20(29-2)21(13-17)30-3/h4-5,7-8,10-11,13,18-19H,6,9,12,14-15H2,1-3H3,(H,24,27)/t18-,19-,23+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC(=O)[C@@H]2[N+]3=CC=CC=C3)C#N
InChI: InChI=1S/C17H13N3O2/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20/h1-10,13-15H/p+1/t13-,14+,15-/m1/s1
SMILES: C[C@H]([C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)OC(=O)C
InChI: InChI=1S/C23H36O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16,18-21H,5-13H2,1-4H3/t14-,16+,18-,19+,20+,21-,22+,23-/m1/s1
SMILES: CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3([C@H]2CC=C4[C@@H]3[C@@H](OC4)OC(=O)C)C)[C@@]5([C@@H]1C(CCC5)(C)C)C
InChI: InChI=1S/C28H40O5/c1-16(29)32-22-14-19-20-9-8-18-15-31-25(33-17(2)30)23(18)27(20,5)13-10-21(19)28(6)12-7-11-26(3,4)24(22)28/h8,14,20-25H,7,9-13,15H2,1-6H3/t20-,21-,22+,23+,24-,25-,27-,28+/m0/s1
SMILES: C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O[C@H]3CCN(C[C@@H]3C4=C(NC5=C4C=CC(=C5)F)C6=CC=C(C=C6)F)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C37H36F2N2O6/c1-35(2)36(3)16-17-37(35,47-32(36)42)33(43)46-29-15-18-41(34(44)45-21-22-7-5-4-6-8-22)20-27(29)30-26-14-13-25(39)19-28(26)40-31(30)23-9-11-24(38)12-10-23/h4-14,19,27,29,40H,15-18,20-21H2,1-3H3/t27-,29-,36+,37-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@]2(CS(=O)O[C@@H]3[C@H]2CC(C3)(C)C)C
InChI: InChI=1S/C17H25NO4S2/c1-12-5-7-13(8-6-12)24(20,21)18-17(4)11-23(19)22-15-10-16(2,3)9-14(15)17/h5-8,14-15,18H,9-11H2,1-4H3/t14-,15+,17+,23?/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(NCCCCCNC3=C4C=C(C=CC4=NC5=C3C=CC(=C5)Cl)OC)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=C(C(=O)NC7=O)C)O
InChI: InChI=1S/C39H47ClN7O12P/c1-21-17-46(38(52)44-36(21)50)33-15-29(49)32(58-33)20-56-60(54,59-30-16-34(57-31(30)19-48)47-18-22(2)37(51)45-39(47)53)42-12-6-4-5-11-41-35-25-9-7-23(40)13-28(25)43-27-10-8-24(55-3)14-26(27)35/h7-10,13-14,17-18,29-34,48-49H,4-6,11-12,15-16,19-20H2,1-3H3,(H,41,43)(H,42,54)(H,44,50,52)(H,45,51,53)/t29-,30-,31+,32+,33+,34+,60+/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)C5=CC=CC=C5)CCOCCOCCO
InChI: InChI=1S/C33H43N3O7/c1-2-42-31-27(13-19-40-21-22-41-20-18-37)28(25-9-5-3-6-10-25)23-29(43-31)30(38)35-16-14-33(15-17-35)32(39)34-24-36(33)26-11-7-4-8-12-26/h3-12,23,27-28,31,37H,2,13-22,24H2,1H3,(H,34,39)/t27-,28-,31-/m1/s1
SMILES: [2H]C1([C@@H]([C@H](O[C@@H]1Cl)COC(=O)C2=CC=C(C=C2)C)OC(=O)C3=CC=C(C=C3)C)[2H]
InChI: InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m0/s1/i11D2
SMILES: C1[C@@H]2[C@H]3C[C@H]4[C@@H]2[C@H]5[C@@H]1[C@@H]3C[C@H]5O4
InChI: InChI=1S/C11H14O/c1-6-4-2-8-10(6)11-7(1)5(4)3-9(11)12-8/h4-11H,1-3H2/t4-,5+,6+,7-,8-,9+,10+,11-
SMILES: CC1=CC=C(C=C1)[C@@H]2C([C@@]3([C@@H]4CCCCC[C@@]4(O2)OC3=N)C#N)(C#N)C#N
InChI: InChI=1S/C21H20N4O2/c1-14-6-8-15(9-7-14)17-19(11-22,12-23)20(13-24)16-5-3-2-4-10-21(16,26-17)27-18(20)25/h6-9,16-17,25H,2-5,10H2,1H3/t16-,17+,20+,21+/m0/s1
SMILES: C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1
SMILES: CO[C@@]12[C@@H](C3=C(N1C[C@H]4[C@@H]2N4)C(=O)C(=C(C3=O)N)Br)COC(=O)N
InChI: InChI=1S/C14H15BrN4O5/c1-23-14-4(3-24-13(17)22)6-9(19(14)2-5-12(14)18-5)11(21)7(15)8(16)10(6)20/h4-5,12,18H,2-3,16H2,1H3,(H2,17,22)/t4-,5+,12+,14-/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCCCCC(=O)NC2=CC=CC=C2N)C3=CC=CC=C3)CCCO
InChI: InChI=1S/C28H37N3O5/c1-2-35-28-21(13-10-18-32)22(20-11-4-3-5-12-20)19-25(36-28)27(34)30-17-9-8-16-26(33)31-24-15-7-6-14-23(24)29/h3-7,11-12,14-15,19,21-22,28,32H,2,8-10,13,16-18,29H2,1H3,(H,30,34)(H,31,33)/t21-,22+,28+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CSC2=CC=C(C=C2)Br
InChI: InChI=1S/C18H24BrNO3S/c1-12-4-3-5-16(13(12)2)20-17(21)10-23-18(22)11-24-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,13-,16-/m1/s1
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@]12C[C@@H]3[C@]4(O3)[C@@H](CC[C@]4(CCC(=C)CC[C@@H]1O2)C)C(C)(C)O
InChI: InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-30(35)37-25-33-24-29-34(39-29)27(31(3,4)36)21-23-32(34,5)22-20-26(2)18-19-28(33)38-33/h27-29,36H,2,6-25H2,1,3-5H3/t27-,28-,29+,32+,33-,34+/m0/s1
SMILES: CCOC1=NC2=C(C=CC=C2F)C(=C1)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCC[C@@H](CC(=O)N4C3)NC(=O)O[C@@H]6CCOC6)C(=O)O
InChI: InChI=1S/C34H41FN4O9/c1-2-46-28-16-27(24-10-7-11-25(35)30(24)37-28)47-23-15-26-31(41)38-34(32(42)43)17-20(34)8-5-3-4-6-9-21(14-29(40)39(26)18-23)36-33(44)48-22-12-13-45-19-22/h5,7-8,10-11,16,20-23,26H,2-4,6,9,12-15,17-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b8-5-/t20-,21+,22-,23-,26+,34-/m1/s1
SMILES: CO[C@@H]1C[C@H]([C@@H](C[C@H]1O)C2=C(C(=C(C=C2)OC)OC)OC)[N+](=O)[O-]
InChI: InChI=1S/C16H23NO7/c1-21-13-6-5-9(15(23-3)16(13)24-4)10-7-12(18)14(22-2)8-11(10)17(19)20/h5-6,10-12,14,18H,7-8H2,1-4H3/t10-,11+,12+,14+/m0/s1
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
InChI: InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39+,40-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=NO[C@H]3[C@@]24C=C[C@H](C=C3)N5N4C(=O)N(C5=O)C)C
InChI: InChI=1S/C19H19N5O3/c1-12-4-6-14(7-5-12)22-13(2)20-27-16-9-8-15-10-11-19(16,22)24-18(26)21(3)17(25)23(15)24/h4-11,15-16H,1-3H3/t15-,16+,19-/m0/s1