EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@]1([C@H](C[C@H]3[C@@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)C(=O)O)C)C(=O)O)C
InChI: InChI=1S/C27H40O7/c1-14(5-8-22(29)34-4)17-6-7-18-23-19(13-20(25(32)33)27(17,18)3)26(2)10-9-15(24(30)31)11-16(26)12-21(23)28/h14-20,23H,5-13H2,1-4H3,(H,30,31)(H,32,33)/t14-,15+,16-,17+,18+,19-,20+,23+,26-,27+/m0/s1
SMILES: CCCN(C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)C6=CC(=CC=C6)C(F)(F)F)C)O)C(=O)OCC
InChI: InChI=1S/C36H46F3NO5/c1-5-18-40(30(43)45-6-2)22-34(44)15-12-28-32(34,4)14-11-27-31(3)13-10-25(41)20-33(31)16-17-35(27,28)26(21-33)29(42)23-8-7-9-24(19-23)36(37,38)39/h7-9,16-17,19,21,25,27-28,41,44H,5-6,10-15,18,20,22H2,1-4H3/t25?,27-,28-,31-,32+,33+,34-,35-/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=NC(=O)CCCC(=O)[O-])N2CCC3=CC=CC=C3
InChI: InChI=1S/C18H22N2O5S2/c21-16(7-4-8-17(22)23)19-18-20(10-9-13-5-2-1-3-6-13)14-11-27(24,25)12-15(14)26-18/h1-3,5-6,14-15H,4,7-12H2,(H,22,23)/p-1/t14-,15+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCOC)[C@]3([NH2+]1)C4=C(C(=CC=C4)Cl)NC3=O
InChI: InChI=1S/C17H18ClN3O4/c1-8-11-12(15(23)21(14(11)22)6-7-25-2)17(20-8)9-4-3-5-10(18)13(9)19-16(17)24/h3-5,8,11-12,20H,6-7H2,1-2H3,(H,19,24)/p+1/t8-,11-,12+,17-/m1/s1
SMILES: C[C@]12CC[C@H]3C([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O)C
InChI: InChI=1S/C25H36O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-22,27-30H,4-11H2,1-2H3/t13-,14?,15-,16-,18-,19-,20+,21-,22+,24-,25-/m0/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)[125I])CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C19H25IO2/c1-2-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(20)18(19)22/h4,6,9,14-18,21-22H,2-3,5,7-8,10H2,1H3/t14-,15-,16+,17-,18+,19+/m1/s1/i20-2
SMILES: CC[C@@H]1C[C@@H]2C[C@](N3C4=CC=CC=C4C5=C3[C@@H]2N(C1)CC5)(C(=O)OC)O
InChI: InChI=1S/C21H26N2O3/c1-3-13-10-14-11-21(25,20(24)26-2)23-17-7-5-4-6-15(17)16-8-9-22(12-13)18(14)19(16)23/h4-7,13-14,18,25H,3,8-12H2,1-2H3/t13-,14-,18-,21-/m1/s1
SMILES: C1[C@@H]2[C@H](CO1)[C@@H]3C=C[C@H]2[C@@H]4[C@H]3[C@@H]5C=C[C@H]4C5=O
InChI: InChI=1S/C15H16O2/c16-15-9-3-4-10(15)14-8-2-1-7(13(9)14)11-5-17-6-12(8)11/h1-4,7-14H,5-6H2/t7-,8+,9-,10+,11+,12-,13+,14-
SMILES: CCOC(=O)[C@@H]\1[C@H](NC(=O)N/C1=C/[NH+]2CCSCC2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C19H25N3O4S/c1-3-26-18(23)16-15(12-22-8-10-27-11-9-22)20-19(24)21-17(16)13-4-6-14(25-2)7-5-13/h4-7,12,16-17H,3,8-11H2,1-2H3,(H2,20,21,24)/p+1/b15-12+/t16-,17+/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)C(=O)C)C6=CC=C(C7=CC=CC=C67)O
InChI: InChI=1S/C35H27NO6/c1-17-15-29(39)27-16-26-24(30(32(27)33(17)40)23-13-14-28(38)22-6-4-3-5-21(22)23)11-12-25-31(26)35(42)36(34(25)41)20-9-7-19(8-10-20)18(2)37/h3-11,13-15,25-26,30-31,38H,12,16H2,1-2H3/t25-,26+,30-,31-/m0/s1
SMILES: C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4CC=C[C@]5(CCC(=O)O)O)C
InChI: InChI=1S/C24H32O4/c1-22-9-5-14(25)12-19(22)15-13-16(15)21-17(22)6-10-23(2)18(21)4-3-8-24(23,28)11-7-20(26)27/h3,8,12,15-18,21,28H,4-7,9-11,13H2,1-2H3,(H,26,27)/t15-,16+,17+,18+,21-,22-,23+,24-/m1/s1
SMILES: C[C@H]1CC(=O)C2=C(C(=C(C3=C2[C@@H]1CC[C@H]3O[Si](C)(C)C(C)(C)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C
InChI: InChI=1S/C35H44O4Si/c1-23-20-28(36)30-24(2)33(37-21-25-14-10-8-11-15-25)34(38-22-26-16-12-9-13-17-26)32-29(19-18-27(23)31(30)32)39-40(6,7)35(3,4)5/h8-17,23,27,29H,18-22H2,1-7H3/t23-,27+,29+/m0/s1
SMILES: C1[C@@H]2[C@H](CC3=C1CC4=C(C3)CC5=C(C4)CC6=C(C5)CC7=C(C6)CC8C(C7)C(=O)OC8=O)C(=O)OC2=O
InChI: InChI=1S/C30H28O6/c31-27-23-9-19-5-15-1-13-2-17-7-21-11-25-26(30(34)36-29(25)33)12-22(21)8-18(17)4-14(13)3-16(15)6-20(19)10-24(23)28(32)35-27/h23-26H,1-12H2/t23-,24+,25?,26?
SMILES: C/C=C(\C)/[C@@H]1C[C@H](C[C@@H]([C@@H]1COC(=O)C(C)(C)C)[C@@H](CC(C)OC(=O)C(C)(C)C)[C@H](C=C)C(C)C)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C47H72O5Si/c1-16-33(5)39-29-35(52-53(47(13,14)15,36-24-20-18-21-25-36)37-26-22-19-23-27-37)30-41(42(39)31-50-43(48)45(7,8)9)40(38(17-2)32(3)4)28-34(6)51-44(49)46(10,11)12/h16-27,32,34-35,38-42H,2,28-31H2,1,3-15H3/b33-16+/t34?,35-,38-,39+,40+,41-,42-/m1/s1
SMILES: C[C@@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4C(=O)O)C)O
InChI: InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,15+,16-,17+,19+,20+/m0/s1
SMILES: C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O
InChI: InChI=1S/C33H44N6O8/c34-33(35)36-14-4-7-24(32(46)47)37-29(43)27-17-21-10-13-23(41)18-26(21)39(27)31(45)25(15-19-5-2-1-3-6-19)38-30(44)28(42)16-20-8-11-22(40)12-9-20/h1-3,5-6,8-9,11-12,21,23-28,40-42H,4,7,10,13-18H2,(H,37,43)(H,38,44)(H,46,47)(H4,34,35,36)/t21-,23+,24-,25+,26-,27-,28-/m0/s1
SMILES: CN1C[C@H]([C@]2([C@]13C4=CC=CC=C4NC3=O)CN(CC5C2=NNC5C6=CC=C(C=C6)N(C)C)C)C7=CC=C(C=C7)N(C)C
InChI: InChI=1S/C34H41N7O/c1-38(2)24-15-11-22(12-16-24)28-20-41(6)34(27-9-7-8-10-29(27)35-32(34)42)33(28)21-40(5)19-26-30(36-37-31(26)33)23-13-17-25(18-14-23)39(3)4/h7-18,26,28,30,36H,19-21H2,1-6H3,(H,35,42)/t26?,28-,30?,33+,34+/m0/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@@H]1C2O[C@@H]([C@H](O2)C)C)C)C
InChI: InChI=1S/C14H24O2/c1-8-6-9(2)13(10(3)7-8)14-15-11(4)12(5)16-14/h6,9-14H,7H2,1-5H3/t9-,10+,11+,12+,13-/m0/s1
SMILES: C[C@@H](C1=CC=C(C=C1)OC)[C@H]([C@H](C)[C@H]([C@]2(C[C@H]3C[C@@H]2C=C3)C)O)OCOCCOC
InChI: InChI=1S/C25H38O5/c1-17(20-7-10-22(28-5)11-8-20)23(30-16-29-13-12-27-4)18(2)24(26)25(3)15-19-6-9-21(25)14-19/h6-11,17-19,21,23-24,26H,12-16H2,1-5H3/t17-,18-,19+,21-,23+,24+,25-/m0/s1
SMILES: CCC1=CC=CC=C1NC(=O)[C@@H]2CC(=O)N(C2)[C@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C21H30N2O2/c1-4-16-9-5-6-10-18(16)22-21(25)17-12-20(24)23(13-17)19-11-7-8-14(2)15(19)3/h5-6,9-10,14-15,17,19H,4,7-8,11-13H2,1-3H3,(H,22,25)/t14-,15-,17+,19-/m0/s1
SMILES: CCOC(=O)O[C@@H]1C2=C([C@H](C[C@](C2(C)C)([C@H](C3[C@](C1=O)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@@H]([C@H](C6=CC=CO6)NC(=O)OCC(C)C)O)C
InChI: InChI=1S/C44H55NO17/c1-9-55-40(53)60-33-30-23(4)27(59-38(51)32(48)31(26-16-13-17-56-26)45-39(52)57-20-22(2)3)19-44(54,41(30,6)7)36(61-37(50)25-14-11-10-12-15-25)34-42(8,35(33)49)28(47)18-29-43(34,21-58-29)62-24(5)46/h10-17,22,27-29,31-34,36,47-48,54H,9,18-21H2,1-8H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@@H](CC[C@@H]1SC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CO
InChI: InChI=1S/C23H27ClO3S/c1-23(2,3)27-22(26)21-17(14-25)8-13-20(21)28-19-11-6-16(7-12-19)15-4-9-18(24)10-5-15/h4-7,9-12,17,20-21,25H,8,13-14H2,1-3H3/t17-,20-,21-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCCN5CC5)OCC=C)CCCCO)CCCCO)C(=O)CC6=CC(=CC=C6)OC
InChI: InChI=1S/C45H63N3O8/c1-5-19-48(42(51)28-32-13-12-15-34(27-32)52-4)41-31-39(46-55-7-3)37-29-33(14-8-10-23-49)36(16-9-11-24-50)43-38-30-35(53-26-22-47-20-21-47)17-18-40(38)56-45(41,44(37)43)54-25-6-2/h6,12-13,15,17-18,27,29-30,33,36,41,43-44,49-50H,2,5,7-11,14,16,19-26,28,31H2,1,3-4H3/t33-,36+,41-,43+,44+,45+/m0/s1
SMILES: C[NH+]1CCC2(CC1)N3[C@@H]([C@@H]4CCC5=CC=CC=C5C4=N3)C6=CC=CC=C6O2
InChI: InChI=1S/C23H25N3O/c1-25-14-12-23(13-15-25)26-22(18-8-4-5-9-20(18)27-23)19-11-10-16-6-2-3-7-17(16)21(19)24-26/h2-9,19,22H,10-15H2,1H3/p+1/t19-,22-/m1/s1
SMILES: CCCC[C@@H]1N([C@@H](CS1)C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)OC(C)(C)C
InChI: InChI=1S/C19H31N3O8S/c1-5-6-7-14-21(18(24)29-19(2,3)4)12(10-31-14)17(23)20-11-8-27-16-13(30-22(25)26)9-28-15(11)16/h11-16H,5-10H2,1-4H3,(H,20,23)/t11-,12-,13-,14+,15+,16+/m0/s1
SMILES: CC1=C2[C@@H]3[C@@H]([C@@]4(CC[C@H]5[C@@]([C@H]4[C@H]6[C@@](C2(C)C)(CC1=O)O[C@H](O6)C7=CC=CC=C7)(O5)COC)C)OC(O3)(C)C
InChI: InChI=1S/C31H40O7/c1-17-19(32)15-31-25(34-26(38-31)18-11-9-8-10-12-18)23-29(6,14-13-20-30(23,35-20)16-33-7)24-22(21(17)27(31,2)3)36-28(4,5)37-24/h8-12,20,22-26H,13-16H2,1-7H3/t20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1
SMILES: CC(CO[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O)O
InChI: InChI=1S/C18H29N5O15P2/c1-7(24)2-33-18-14(28)12(26)9(37-18)4-35-40(31,32)38-39(29,30)34-3-8-11(25)13(27)17(36-8)23-6-22-10-15(19)20-5-21-16(10)23/h5-9,11-14,17-18,24-28H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,19,20,21)/t7?,8-,9-,11-,12-,13-,14-,17-,18-/m1/s1
SMILES: C[C@@]12[C@@H]3C[C@H]([C@@H]1C(=O)N(C2=O)C4=CC=CC=C4OC)C=C3
InChI: InChI=1S/C17H17NO3/c1-17-11-8-7-10(9-11)14(17)15(19)18(16(17)20)12-5-3-4-6-13(12)21-2/h3-8,10-11,14H,9H2,1-2H3/t10-,11+,14-,17-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)C(=O)NC4=CC=C(C=C4)OC)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC(=CC=C6)C(F)(F)F)C
InChI: InChI=1S/C44H49F3N2O5S/c1-29-7-5-21-42(2)39(37-18-12-30(25-34(50)15-11-29)26-38(37)40(51)31-8-4-9-32(27-31)44(45,46)47)19-22-43(42,53)28-49(23-20-36-10-6-24-55-36)41(52)48-33-13-16-35(54-3)17-14-33/h4,6-10,12-14,16-18,24,26-27,34,39,50,53H,5,11,15,19-23,25,28H2,1-3H3,(H,48,52)/t34-,39-,42-,43+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=C(C=C6)O)OC)C(=O)N(C5=O)C7=CC=CC=C7)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C40H33Cl2N3O7/c1-51-25-12-9-22(10-13-25)40-29(37(48)45(39(40)50)43-31-16-11-23(41)19-30(31)42)20-28-26(35(40)21-8-17-32(46)33(18-21)52-2)14-15-27-34(28)38(49)44(36(27)47)24-6-4-3-5-7-24/h3-14,16-19,27-29,34-35,43,46H,15,20H2,1-2H3/t27-,28+,29-,34-,35-,40+/m0/s1
SMILES: COC1=CC=C(C=C1)N[C@H]2CS(=O)(=O)C[C@H]2OC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C18H18ClNO5S/c1-24-15-8-6-14(7-9-15)20-16-10-26(22,23)11-17(16)25-18(21)12-2-4-13(19)5-3-12/h2-9,16-17,20H,10-11H2,1H3/t16-,17+/m0/s1
SMILES: C1=CC=C(C=C1)NC(=O)C2=CN=NN2C[C@@H]3[C@H]([C@@H]([C@H](N3)CO)O)O
InChI: InChI=1S/C15H19N5O4/c21-8-11-14(23)13(22)10(18-11)7-20-12(6-16-19-20)15(24)17-9-4-2-1-3-5-9/h1-6,10-11,13-14,18,21-23H,7-8H2,(H,17,24)/t10-,11-,13-,14-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]2C3=CC=CC=C3[C@@H](C=C2Cl)C4=CC=CC=C14
InChI: InChI=1S/C19H15ClO2/c1-11(21)22-19-15-9-5-3-7-13(15)16-10-17(20)18(19)14-8-4-2-6-12(14)16/h2-10,16,18-19H,1H3/t16-,18-,19+/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C(C)C
InChI: InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20-/m1/s1
SMILES: CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@@]3(CC[C@@H](O3)C(C)(C)O)C)O
InChI: InChI=1S/C20H32O3/c1-12-7-9-15(18(21)17-13(2)6-8-14(12)17)20(5)11-10-16(23-20)19(3,4)22/h6,14-18,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,17+,18+,20-/m0/s1
SMILES: COC1=C(C=CC(=C1)N(C[C@H]2CNC[C@@H]2CC3=CC=CC=C3)C4=CC=CC=C4)Cl
InChI: InChI=1S/C25H27ClN2O/c1-29-25-15-23(12-13-24(25)26)28(22-10-6-3-7-11-22)18-21-17-27-16-20(21)14-19-8-4-2-5-9-19/h2-13,15,20-21,27H,14,16-18H2,1H3/t20-,21+/m0/s1
SMILES: CC(C)[C@H]1[C@H]2[C@H](C(=O)N(C2=O)C[C@H]3CCCO3)[C@]4(N1)C5=C(C=CC(=C5)F)NC4=O
InChI: InChI=1S/C21H24FN3O4/c1-10(2)17-15-16(19(27)25(18(15)26)9-12-4-3-7-29-12)21(24-17)13-8-11(22)5-6-14(13)23-20(21)28/h5-6,8,10,12,15-17,24H,3-4,7,9H2,1-2H3,(H,23,28)/t12-,15-,16-,17+,21-/m1/s1
SMILES: CCOC(=O)C1=C(N=C(S1)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C
InChI: InChI=1S/C17H19N3O5S/c1-3-25-16(24)13-9(2)18-17(26-13)19-12(21)8-20-14(22)10-6-4-5-7-11(10)15(20)23/h4-5,10-11H,3,6-8H2,1-2H3,(H,18,19,21)/t10-,11-/m1/s1
SMILES: C[C@@]1([C@@H](CCC1=O)C(=C)CCO[Si](C)(C)C(C)(C)C)CC#CCCl
InChI: InChI=1S/C20H33ClO2Si/c1-16(12-15-23-24(6,7)19(2,3)4)17-10-11-18(22)20(17,5)13-8-9-14-21/h17H,1,10-15H2,2-7H3/t17-,20-/m0/s1
SMILES: C/C=C\1/C[NH+]2CC[C@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O
InChI: InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/p+1/b12-2-/t13-,17-,19-/m0/s1
SMILES: CS(=O)(=O)C1=CC=C(C=C1)CN2CCC3(C2=O)CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6CC6
InChI: InChI=1S/C31H39N3O4S/c1-39(37,38)27-11-7-23(8-12-27)19-33-18-15-31(30(33)36)13-16-32(17-14-31)20-26-21-34(29(35)25-9-10-25)22-28(26)24-5-3-2-4-6-24/h2-8,11-12,25-26,28H,9-10,13-22H2,1H3/t26-,28+/m0/s1
SMILES: CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)NC(=O)NC(=O)C(=C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H50N4O10SSi2/c1-18(2)23(35)32-26(37)31-20-17-45(39,40)44-30(20)21(16-41-46(11,12)28(4,5)6)42-25(22(30)43-47(13,14)29(7,8)9)34-15-19(3)24(36)33(10)27(34)38/h15,17,21-22,25H,1,16H2,2-14H3,(H2,31,32,35,37)/t21-,22+,25-,30?/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]([C@]3([C@@H]2CCC=C3)C4=CC(=C(C=C4)OC)OC)CO
InChI: InChI=1S/C24H29NO5S/c1-17-7-10-20(11-8-17)31(27,28)25-15-19(16-26)24(13-5-4-6-23(24)25)18-9-12-21(29-2)22(14-18)30-3/h5,7-14,19,23,26H,4,6,15-16H2,1-3H3/t19-,23+,24-/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-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@H]2[C@@H]([C@@H](C3=CN=CN23)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C28H28N2O3/c1-4-10-22(11-5-1)17-31-20-26-28(33-19-24-14-8-3-9-15-24)27(25-16-29-21-30(25)26)32-18-23-12-6-2-7-13-23/h1-16,21,26-28H,17-20H2/t26-,27+,28-/m0/s1
SMILES: CO[C@@H]1[C@@H](C2C(O1)CO[C@@H](O2)C3=CC=CC=C3)OS(=O)(=O)C
InChI: InChI=1S/C14H18O7S/c1-17-14-12(21-22(2,15)16)11-10(19-14)8-18-13(20-11)9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10?,11?,12-,13+,14+/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)OC
InChI: InChI=1S/C17H19NO5/c1-21-9-3-4-11(13(7-9)22-2)18-16(19)14-8-5-10-12(6-8)23-17(20)15(10)14/h3-4,7-8,10,12,14-15H,5-6H2,1-2H3,(H,18,19)/t8-,10+,12-,14-,15-/m1/s1
SMILES: CC(=CCCC(COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(C[C@@H]([C@H](C4)O)OS(=O)(=O)O)C)C)C
InChI: InChI=1S/C27H44O9S2/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-24(28)25(36-38(32,33)34)15-27(19,4)23(20)12-13-26(21,22)3/h6,8,18,20-25,28H,5,7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34)/t18?,20?,21-,22+,23+,24+,25+,26-,27+/m1/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)NCCSC)C(=O)NC2=CC=CC(=C2)C(=O)OCC
InChI: InChI=1S/C22H33N3O4S/c1-4-16-15-25(11-9-17(16)14-20(26)23-10-12-30-3)22(28)24-19-8-6-7-18(13-19)21(27)29-5-2/h6-8,13,16-17H,4-5,9-12,14-15H2,1-3H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCCC4=CN=C(S4)N5CCOCC5)O)N
InChI: InChI=1S/C20H27N9O4S/c1-22-18(31)15-12(21)14(30)19(33-15)29-10-27-13-16(25-9-26-17(13)29)23-3-2-11-8-24-20(34-11)28-4-6-32-7-5-28/h8-10,12,14-15,19,30H,2-7,21H2,1H3,(H,22,31)(H,23,25,26)/t12-,14+,15-,19+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C19H29O5P/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H2,21,22,23)/p-2/t14-,15-,16-,17-,18-,19-/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)N(C3=O)C(=O)C4=CC=CC=C4)OCCC#N)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C31H45N3O8Si2/c1-20(2)43(21(3)4)39-19-25-27(41-44(42-43,22(5)6)23(7)8)28(38-18-12-16-32)30(40-25)33-17-15-26(35)34(31(33)37)29(36)24-13-10-9-11-14-24/h9-11,13-15,17,20-23,25,27-28,30H,12,18-19H2,1-8H3/t25-,27-,28-,30-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)[C@@H](C4=CC=CC=C4)O)CCC5=CC(=C(C=C35)OC)OCOC
InChI: InChI=1S/C29H38O4/c1-28-14-12-21-22(11-10-20-16-26(33-18-31-3)25(32-4)17-23(20)21)24(28)13-15-29(28,2)27(30)19-8-6-5-7-9-19/h5-9,16-17,21-22,24,27,30H,10-15,18H2,1-4H3/t21-,22+,24-,27+,28-,29+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=C(C(=C6)Cl)O)OC)C(=O)N(C5=O)C7=CC=C(C=C7)Br)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C40H31BrCl3N3O7/c1-53-24-10-3-20(4-11-24)40-28(37(50)47(39(40)52)45-31-14-7-22(42)17-29(31)43)18-27-25(34(40)19-15-30(44)35(48)32(16-19)54-2)12-13-26-33(27)38(51)46(36(26)49)23-8-5-21(41)6-9-23/h3-12,14-17,26-28,33-34,45,48H,13,18H2,1-2H3/t26-,27+,28-,33-,34-,40+/m0/s1
SMILES: C1CC2CC1CC2NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC5=C4CNS(=O)(=O)O5
InChI: InChI=1S/C19H25NO4S/c1-19-9-8-13-11-4-6-17-15(10-20-25(22,23)24-17)12(11)2-3-14(13)16(19)5-7-18(19)21/h4,6,13-14,16,18,20-21H,2-3,5,7-10H2,1H3/t13-,14-,16+,18+,19+/m1/s1
SMILES: COC(=O)[C@@H]1C(=C)NC(=O)[C@@]1(C(F)(F)F)NC2=NC=C(C=C2)Cl
InChI: InChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5,9H,1H2,2H3,(H,18,20)(H,19,22)/t9-,12-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC(=O)NCC5=CC=CC=C5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C50H73N3O8/c1-5-8-9-10-11-12-13-14-18-27-46(56)53(4)45-35-43(52-59-7-3)41-33-38(25-19-21-30-54)40(26-20-22-31-55)47-42-34-39(60-49(57)51-36-37-23-16-15-17-24-37)28-29-44(42)61-50(45,48(41)47)58-32-6-2/h6,15-17,23-24,28-29,33-34,38,40,45,47-48,54-55H,2,5,7-14,18-22,25-27,30-32,35-36H2,1,3-4H3,(H,51,57)/t38-,40+,45-,47+,48+,50+/m0/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=C(C=C2)N=NC3=CC=CC=C3)O)O)O
InChI: InChI=1S/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/t11-,15+,16-,17-,18+/m0/s1
SMILES: C/C=C(\[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC)C)O)/[S@@](=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C33H48O3S/c1-7-28(37(35)23-10-8-20(2)9-11-23)30(34)21(3)25-12-13-26-24-18-29(36-6)33-19-22(33)14-17-32(33,5)27(24)15-16-31(25,26)4/h7-11,21-22,24-27,29-30,34H,12-19H2,1-6H3/b28-7+/t21-,22+,24-,25+,26-,27-,29+,30-,31+,32+,33-,37-/m0/s1
SMILES: CCCCOC1=CC=C(C=C1)COC(=O)[C@@]2(CC[C@@H]3[C@H]2[C@H]3C(=O)O)N.Cl
InChI: InChI=1S/C19H25NO5.ClH/c1-2-3-10-24-13-6-4-12(5-7-13)11-25-18(23)19(20)9-8-14-15(16(14)19)17(21)22;/h4-7,14-16H,2-3,8-11,20H2,1H3,(H,21,22);1H/t14-,15-,16-,19-;/m0./s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)N(CC5=CC=C(C=C5)F)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C45H52FN3O10/c1-4-24-56-35-20-21-40-38(27-35)42-36(11-7-9-23-51)31(10-6-8-22-50)26-37-39(47-55-3)28-41(45(59-40,43(37)42)57-25-5-2)48(29-30-12-14-32(46)15-13-30)44(52)58-34-18-16-33(17-19-34)49(53)54/h4-5,12-21,26-27,31,36,41-43,50-51H,1-2,6-11,22-25,28-29H2,3H3/t31-,36+,41-,42+,43+,45+/m0/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](N4C=CC5=CC=CC=C5[C@H]4[C@@H]3C2=O)C#N
InChI: InChI=1S/C21H15N3O2/c22-12-16-17-18(19-15-9-5-4-6-13(15)10-11-23(16)19)21(26)24(20(17)25)14-7-2-1-3-8-14/h1-11,16-19H/t16-,17+,18+,19-/m0/s1
SMILES: CC(=O)OC(=O)[C@@H]1[C@@H](C1(C)C)C(C(C(F)(F)F)(Cl)Cl)O
InChI: InChI=1S/C11H13Cl2F3O4/c1-4(17)20-8(19)6-5(9(6,2)3)7(18)10(12,13)11(14,15)16/h5-7,18H,1-3H3/t5-,6+,7?/m1/s1
SMILES: CCOC(=O)C1=NN[C@H]2[C@H]1C(=O)N(C2=O)C3=C(C=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C14H10Cl3N3O4/c1-2-24-14(23)10-8-9(18-19-10)13(22)20(12(8)21)11-6(16)3-5(15)4-7(11)17/h3-4,8-9,18H,2H2,1H3/t8-,9+/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)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)OCCOCC6=CC=CC=C6
InChI: InChI=1S/C49H71N3O11/c1-5-26-61-49-44(52(22-27-57-29-25-55)47(56)60-31-30-58-35-36-13-7-6-8-14-36)34-42(50-63-48(2,3)4)40-32-37(15-9-11-23-53)39(16-10-12-24-54)45(46(40)49)41-33-38(17-18-43(41)62-49)59-28-21-51-19-20-51/h5-8,13-14,17-18,32-33,37,39,44-46,53-55H,1,9-12,15-16,19-31,34-35H2,2-4H3/t37-,39+,44-,45+,46+,49+/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=CC(=C7O)CC=C)C(=O)N(C5=O)N(C)C8=C(C=CC(=N8)C(F)(F)F)Cl
InChI: InChI=1S/C43H37ClF3N5O5/c1-4-9-24-10-8-13-29(36(24)53)35-27-18-19-28-34(40(56)52(38(28)54)50(3)37-32(44)20-21-33(48-37)43(45,46)47)30(27)22-31-39(55)51(49-26-16-14-23(2)15-17-26)41(57)42(31,35)25-11-6-5-7-12-25/h4-8,10-18,20-21,28,30-31,34-35,49,53H,1,9,19,22H2,2-3H3/t28-,30+,31-,34-,35+,42+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)NC4=C(C=CC(=C4)OC)OC)C)[C@H](C)C(=O)NCC[NH+]5CCOCC5)O
InChI: InChI=1S/C30H44N4O5S/c1-18(28(36)31-10-11-34-12-14-39-15-13-34)21-8-9-30(3)17-24-26(19(2)25(30)27(21)35)33-29(40-24)32-22-16-20(37-4)6-7-23(22)38-5/h6-7,16,18-19,21,25,27,35H,8-15,17H2,1-5H3,(H,31,36)(H,32,33)/p+1/t18-,19-,21-,25+,27-,30-/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)NC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C22H19ClN2O3/c23-18-11-10-15(25-21(27)16-8-4-5-9-17(16)22(25)28)13-19(18)24-20(26)12-14-6-2-1-3-7-14/h1-7,10-11,13,16-17H,8-9,12H2,(H,24,26)/t16-,17-/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)C4=CC=CC(=C4)CNC(=O)C(Cl)(Cl)Cl)CN(C)CC=C
InChI: InChI=1S/C32H35Cl3N2O4/c1-4-15-37(3)19-28-21(2)29(24-13-11-22(20-38)12-14-24)41-30(40-28)27-10-6-9-26(17-27)25-8-5-7-23(16-25)18-36-31(39)32(33,34)35/h4-14,16-17,21,28-30,38H,1,15,18-20H2,2-3H3,(H,36,39)/t21-,28+,29+,30+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)C[C@H](C2=O)[NH+]3CCC[C@@H]4[C@@H]3CCCC4
InChI: InChI=1S/C20H26N2O2/c1-14-8-10-16(11-9-14)22-19(23)13-18(20(22)24)21-12-4-6-15-5-2-3-7-17(15)21/h8-11,15,17-18H,2-7,12-13H2,1H3/p+1/t15-,17+,18-/m1/s1
SMILES: C1C[C@@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4)[C@]5(N2C1)C6=CC=CC=C6NC5=O
InChI: InChI=1S/C22H19N3O3/c26-19-17-16-11-6-12-24(16)22(14-9-4-5-10-15(14)23-21(22)28)18(17)20(27)25(19)13-7-2-1-3-8-13/h1-5,7-10,16-18H,6,11-12H2,(H,23,28)/t16-,17+,18-,22-/m1/s1
SMILES: C=CCN1CC[C@]23[C@@H]4C(=O)/C(=C/C5=CC=CC=C5)/C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O
InChI: InChI=1S/C26H25NO4/c1-2-11-27-12-10-25-21-17-8-9-19(28)23(21)31-24(25)22(29)18(13-16-6-4-3-5-7-16)15-26(25,30)20(27)14-17/h2-9,13,20,24,28,30H,1,10-12,14-15H2/b18-13+/t20-,24+,25+,26-/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H]([C@@H]3C=C4[C@@]2([C@@H]5C=C[C@H]4OO5)OO3)CO
InChI: InChI=1S/C17H16O5/c18-9-11-14-8-12-13-6-7-15(21-19-13)17(12,22-20-14)16(11)10-4-2-1-3-5-10/h1-8,11,13-16,18H,9H2/t11-,13-,14+,15+,16+,17+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2([C@@]([C@@H]3[C@H](O2)OC(O3)(C)C)(CC=C)OCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C33H38O8S/c1-5-20-33(37-22-27-14-10-7-11-15-27)29-30(40-31(3,4)39-29)41-32(33,23-36-21-26-12-8-6-9-13-26)24-38-42(34,35)28-18-16-25(2)17-19-28/h5-19,29-30H,1,20-24H2,2-4H3/t29-,30-,32-,33-/m0/s1
SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)C(=O)OCCCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C24H26O9/c25-12-18-20(27)21(28)22(29)24(33-18)32-10-4-3-9-31-23(30)13-7-8-15-14-5-1-2-6-16(14)19(26)17(15)11-13/h1-2,5-8,11,18,20-22,24-25,27-29H,3-4,9-10,12H2/t18-,20-,21+,22-,24-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CC[C@@H]4[C@@]3(CC([C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)O)C)N=[N+]=[N-]
InChI: InChI=1S/C30H39N5O7/c1-15-13-35(28(40)32-26(15)38)24-11-21(33-34-31)23(42-24)14-41-27(39)20-7-6-19-18-5-4-16-10-17(36)8-9-29(16,2)25(18)22(37)12-30(19,20)3/h10,13,18-25,37H,4-9,11-12,14H2,1-3H3,(H,32,38,40)/t18-,19-,20?,21-,22?,23+,24+,25+,29-,30-/m0/s1
SMILES: CC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C21H23NO4/c1-14-6-10-16(11-7-14)26-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(24)25/h6-13,18-19H,2-5H2,1H3,(H,22,23)(H,24,25)/p-1/t18-,19-/m0/s1
SMILES: CC(=O)[C@H]1[C@@H](C2([C@H]3N1N=CC4=CC=CC=C34)C(=O)OC(OC2=O)(C)C)C5=CC=CO5
InChI: InChI=1S/C22H20N2O6/c1-12(25)17-16(15-9-6-10-28-15)22(19(26)29-21(2,3)30-20(22)27)18-14-8-5-4-7-13(14)11-23-24(17)18/h4-11,16-18H,1-3H3/t16-,17-,18-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)COC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])C(C)C
InChI: InChI=1S/C20H27NO7/c1-12(2)15-7-5-13(3)9-18(15)28-19(22)11-27-20(23)14-6-8-17(26-4)16(10-14)21(24)25/h6,8,10,12-13,15,18H,5,7,9,11H2,1-4H3/t13-,15+,18-/m1/s1
SMILES: CN(C1CCCCC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@H]3CCCC[C@H]3C(=O)O
InChI: InChI=1S/C21H30N2O5S/c1-23(16-7-3-2-4-8-16)29(27,28)17-13-11-15(12-14-17)22-20(24)18-9-5-6-10-19(18)21(25)26/h11-14,16,18-19H,2-10H2,1H3,(H,22,24)(H,25,26)/t18-,19+/m0/s1
SMILES: C1C[C@H]([C@@H](C1)C(=O)NCC2=CC(=CC=C2)C(F)(F)F)C(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N
InChI: InChI=1S/C28H28F3N3O4S/c29-28(30,31)21-6-3-5-19(15-21)17-34-27(36)24-9-4-8-23(24)26(35)33-16-18-11-13-20(14-12-18)22-7-1-2-10-25(22)39(32,37)38/h1-3,5-7,10-15,23-24H,4,8-9,16-17H2,(H,33,35)(H,34,36)(H2,32,37,38)/t23-,24-/m1/s1
SMILES: CCCC1=CC=C(S1)[C@@H]2[C@H](CCC3=CC(=C(C=C23)OC)OC)N
InChI: InChI=1S/C19H25NO2S/c1-4-5-13-7-9-18(23-13)19-14-11-17(22-3)16(21-2)10-12(14)6-8-15(19)20/h7,9-11,15,19H,4-6,8,20H2,1-3H3/t15-,19-/m0/s1