EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1[C@@H]([C@H](C(=O)N1C)SC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H19NOS/c1-13-16(14-9-5-3-6-10-14)17(18(20)19(13)2)21-15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t13-,16+,17+/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)SCCC(F)(F)F)NCC(F)(F)F.[Na+].[Na+]
InChI: InChI=1S/C15H18F6N5O7PS.2Na/c16-14(17,18)1-2-35-13-24-10(22-4-15(19,20)21)7-11(25-13)26(5-23-7)12-9(28)8(27)6(33-12)3-32-34(29,30)31;;/h5-6,8-9,12,27-28H,1-4H2,(H,22,24,25)(H2,29,30,31);;/q;2*+1/p-2/t6-,8-,9-,12-;;/m1../s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@@H]2[C@@H]3[C@@H]4[C@H]([C@H]([C@@H]2OS(=O)(=O)C)N3C(=O)OC(C)(C)C)OC(O4)(C)C
InChI: InChI=1S/C22H31NO9S2/c1-12-8-10-13(11-9-12)34(27,28)19-15-17-16(29-22(5,6)30-17)14(18(19)32-33(7,25)26)23(15)20(24)31-21(2,3)4/h8-11,14-19H,1-7H3/t14-,15+,16+,17-,18+,19-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O
InChI: InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)[C@H]5[C@H](O5)C6=CC(=O)C=C[C@]36C
InChI: InChI=1S/C22H26O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h3,7,11,13-14,17-19H,4-6,8-10H2,1-2H3/t13-,14-,17+,18+,19-,20+,21-,22+/m0/s1
SMILES: CC1CCN(CC(C1)(C)C)C[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O
InChI: InChI=1S/C17H31NO4/c1-11-6-7-18(10-16(2,3)8-11)9-12-13(19)14-15(20-12)22-17(4,5)21-14/h11-15,19H,6-10H2,1-5H3/t11?,12-,13+,14-,15-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)[C@@H]1C[C@H]1CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C
InChI: InChI=1S/C20H25OSi.3C4H9.Sn/c1-20(2,3)22(21-16-17-14-15-17,18-10-6-4-7-11-18)19-12-8-5-9-13-19;3*1-3-4-2;/h4-14,17H,15-16H2,1-3H3;3*1,3-4H2,2H3;/t17-;;;;/m0..../s1
SMILES: CC1=CN(C(=O)N(C1=O)CCN2C(=O)C(=CN(C2=O)[C@@H]3C[C@H]([C@@H](O3)CO)N=[N+]=[N-])C)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]
InChI: InChI=1S/C22H28N10O8/c1-11-7-31(17-5-13(25-27-23)15(9-33)39-17)21(37)29(19(11)35)3-4-30-20(36)12(2)8-32(22(30)38)18-6-14(26-28-24)16(10-34)40-18/h7-8,13-18,33-34H,3-6,9-10H2,1-2H3/t13-,14+,15+,16-,17+,18-
SMILES: CCCCCCCCCCCC(=O)N(CCC)[C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H71N3O9/c1-4-7-8-9-10-11-12-13-14-21-46(56)51(28-5-2)45-34-43(50-60-35-36-22-24-38(25-23-36)52(57)58)41-32-37(19-15-17-29-53)40(20-16-18-30-54)47-42-33-39(55)26-27-44(42)61-49(45,48(41)47)59-31-6-3/h6,22-27,32-33,37,40,45,47-48,53-55H,3-5,7-21,28-31,34-35H2,1-2H3/t37-,40+,45-,47+,48+,49+/m0/s1
SMILES: C[C@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CCC4=CCOC4=O)C(=O)OC2
InChI: InChI=1S/C20H26O4/c1-13-4-7-16-19(2)9-3-10-20(16,18(22)24-12-19)15(13)6-5-14-8-11-23-17(14)21/h8,15-16H,1,3-7,9-12H2,2H3/t15-,16-,19-,20-/m1/s1
SMILES: C[C@H](C1=CC=CC2=CC=CC=C21)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)NC(=O)C6=CC=C(C(C6O)O)Cl
InChI: InChI=1S/C29H29ClN6O6/c1-14(16-8-4-6-15-5-2-3-7-17(15)16)34-26-22-27(32-12-31-26)36(13-33-22)29-21(25(40)20(11-37)42-29)35-28(41)18-9-10-19(30)24(39)23(18)38/h2-10,12-14,20-21,23-25,29,37-40H,11H2,1H3,(H,35,41)(H,31,32,34)/t14-,20-,21-,23?,24?,25-,29-/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)N2[C@@H]1CO[C@@H]2C3=CC=CC=C3)C
InChI: InChI=1S/C14H17NO2/c1-9-10(2)13(16)15-12(9)8-17-14(15)11-6-4-3-5-7-11/h3-7,9-10,12,14H,8H2,1-2H3/t9-,10-,12+,14+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)(=O)[C]2[CH][CH][CH][CH]2)C(C)C
InChI: InChI=1S/C15H23O3S/c1-11(2)14-9-8-12(3)10-15(14)18-19(16,17)13-6-4-5-7-13/h4-7,11-12,14-15H,8-10H2,1-3H3/t12-,14+,15-/m1/s1
SMILES: C[C@@]1(CC[C@H]2CC3=C(C[C@@H]2C1)C(=C4C(=C3OC)C(=CC(=C4OC)[Si](C)(C)C)OC)OC)O
InChI: InChI=1S/C26H38O5Si/c1-26(27)10-9-15-11-17-18(12-16(15)14-26)24(30-4)22-21(23(17)29-3)19(28-2)13-20(25(22)31-5)32(6,7)8/h13,15-16,27H,9-12,14H2,1-8H3/t15-,16+,26-/m0/s1
SMILES: CCOC(=O)C1=C(C2[C@H]3[C@@H](C1([C@H]4[C@H]2C(=O)N(C4=O)C5=CC=CC(=C5)C)C)C(=O)N(C3=O)C6=CC=CC(=C6)C)C
InChI: InChI=1S/C31H30N2O6/c1-6-39-30(38)23-17(4)20-21-24(28(36)32(26(21)34)18-11-7-9-15(2)13-18)31(23,5)25-22(20)27(35)33(29(25)37)19-12-8-10-16(3)14-19/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22-,24-,25+,31?/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)N(C)C2CCCCC2)C(C)C)CCCO
InChI: InChI=1S/C21H37NO4/c1-5-25-21-17(12-9-13-23)18(15(2)3)14-19(26-21)20(24)22(4)16-10-7-6-8-11-16/h14-18,21,23H,5-13H2,1-4H3/t17-,18+,21+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N
InChI: InChI=1S/C23H34N4O/c1-17-5-4-6-22(18(17)2)25-23(28)19(3)27-13-11-26(12-14-27)16-21-9-7-20(15-24)8-10-21/h7-10,17-19,22H,4-6,11-14,16H2,1-3H3,(H,25,28)/p+2/t17-,18+,19+,22-/m0/s1
SMILES: CC1=CC=C(S1)C(=O)C2=C[C@]34CC(CC[C@@]3([C@@H]5[C@]2(C=C4)[C@@H]6CC[C@]([C@]6(CC5)C)(CN(CC7=CC=CC=C7)C(=O)OC8=CC9=CC=CC=C9C=C8)O)C)O
InChI: InChI=1S/C46H49NO5S/c1-30-13-16-37(53-30)40(49)36-27-44-23-24-46(36)38(42(44,2)20-17-34(48)26-44)18-21-43(3)39(46)19-22-45(43,51)29-47(28-31-9-5-4-6-10-31)41(50)52-35-15-14-32-11-7-8-12-33(32)25-35/h4-16,23-25,27,34,38-39,48,51H,17-22,26,28-29H2,1-3H3/t34?,38-,39-,42-,43+,44+,45-,46-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C16H18Cl2N2O2/c1-10-5-2-3-8-16(10)14(21)20(15(22)19-16)9-11-12(17)6-4-7-13(11)18/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,19,22)/t10-,16-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H]([C@](NC(=S)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H15F3N2O2S/c19-18(20,21)17(25)13(15(24)12-9-5-2-6-10-12)14(22-16(26)23-17)11-7-3-1-4-8-11/h1-10,13-14,25H,(H2,22,23,26)/t13-,14+,17+/m0/s1
SMILES: CCC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
InChI: InChI=1S/C37H49N5O4/c1-4-37(2,3)40-36(46)32-25-41(23-27-13-10-16-38-22-27)17-18-42(32)24-30(43)20-29(19-26-11-6-5-7-12-26)35(45)39-34-31-15-9-8-14-28(31)21-33(34)44/h5-16,22,29-30,32-34,43-44H,4,17-21,23-25H2,1-3H3,(H,39,45)(H,40,46)/t29-,30+,32+,33-,34+/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=CC=C4C(=O)O[C@@H]5CC(=C[C@@H]6[C@H]5OC(O6)(C7CC7)C8CC8)C(=O)NCCO)CCC1O2
InChI: InChI=1S/C38H49NO7/c1-36(2)21-28-23(8-13-32-37(3,45-32)15-14-29(28)36)18-22-6-4-5-7-27(22)35(42)43-30-19-24(34(41)39-16-17-40)20-31-33(30)46-38(44-31,25-9-10-25)26-11-12-26/h4-7,18,20,25-26,28-33,40H,8-17,19,21H2,1-3H3,(H,39,41)/t28-,29-,30-,31-,32?,33+,37-/m1/s1
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
InChI: InChI=1S/C29H48O12S3/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t19-,20-,22?,23-,24+,25+,26+,27-,28-,29+/m1/s1
SMILES: CCCC(CCC)(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)[O-])O.[Na+].[Na+]
InChI: InChI=1S/C21H40O18S2.2Na/c1-3-5-21(6-4-2,9-34-19-15(26)17(38-40(28,29)30)13(24)11(7-22)36-19)10-35-20-16(27)18(39-41(31,32)33)14(25)12(8-23)37-20;;/h11-20,22-27H,3-10H2,1-2H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/t11-,12-,13+,14+,15-,16-,17+,18+,19-,20-;;/m1../s1
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI: InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
SMILES: [2H][C@@]1(OC[C@H]2[C@@H]3C[C@@H](C3(C)C)C[C@@H]2S1)C4=CC=CC=C4
InChI: InChI=1S/C17H22OS/c1-17(2)12-8-14(17)13-10-18-16(19-15(13)9-12)11-6-4-3-5-7-11/h3-7,12-16H,8-10H2,1-2H3/t12-,13+,14+,15+,16+/m1/s1/i16D
SMILES: COC(=O)/C=C/C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCCC4=CC=CC=C4
InChI: InChI=1S/C28H26FNO3/c1-33-26(31)19-12-21-10-13-22(14-11-21)27-25(9-5-8-20-6-3-2-4-7-20)28(32)30(27)24-17-15-23(29)16-18-24/h2-4,6-7,10-19,25,27H,5,8-9H2,1H3/b19-12+/t25-,27-/m1/s1
SMILES: C[C@]12CCC3=CC=CC=C3[C@@]1(N(C(=O)O2)CCC4=CC=CC=C4)C
InChI: InChI=1S/C21H23NO2/c1-20-14-12-17-10-6-7-11-18(17)21(20,2)22(19(23)24-20)15-13-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3/t20-,21-/m0/s1
SMILES: CSC(=O)OCC1=C[C@@H](C2C1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C18H24N2O6/c1-12-7-3-4-8-14(12)19-18(22)13(2)26-17(21)11-25-16-10-6-5-9-15(16)20(23)24/h5-6,9-10,12-14H,3-4,7-8,11H2,1-2H3,(H,19,22)/t12-,13+,14+/m0/s1
SMILES: CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C)[C@H]5[C@@H]([C@H]([C@H](O5)CO)O)O.[Cl-]
InChI: InChI=1S/C22H22N2O5.ClH/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19;/h3-8,17,20-22,25-28H,9H2,1-2H3;1H/t17-,20+,21-,22-;/m1./s1
SMILES: C[C@@H]\1[C@@H]2C3=CC(=C(C=C3CCN2C4=C(/C1=N\O)C(=O)CCC4)OC)OC
InChI: InChI=1S/C20H24N2O4/c1-11-19(21-24)18-14(5-4-6-15(18)23)22-8-7-12-9-16(25-2)17(26-3)10-13(12)20(11)22/h9-11,20,24H,4-8H2,1-3H3/b21-19-/t11-,20+/m0/s1
SMILES: C[C@@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@H]4N=CC5=CC=CC=C5)C)O
InChI: InChI=1S/C26H37NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-7,17,19-24,28H,8-16H2,1-2H3/t19-,20+,21-,22+,23-,24-,25+,26+/m0/s1
SMILES: C1CC2=C(C=CC3=CC4=CC=CC=C4C=C23)[C@H]([C@@H]1Br)OC(=O)C(F)(F)F
InChI: InChI=1S/C20H14BrF3O2/c21-17-8-7-14-15(18(17)26-19(25)20(22,23)24)6-5-13-9-11-3-1-2-4-12(11)10-16(13)14/h1-6,9-10,17-18H,7-8H2/t17-,18-/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=C(C=C(C=C5)O)OC)C(=O)C=C(C4=O)C
InChI: InChI=1S/C27H27NO6/c1-4-9-28-26(32)17-8-7-15-18(23(17)27(28)33)12-19-24(20(30)10-13(2)25(19)31)22(15)16-6-5-14(29)11-21(16)34-3/h5-7,10-11,17-18,22-23,29H,4,8-9,12H2,1-3H3/t17-,18+,22+,23-/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[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)CC[C@H](C5=CC=CC=C5)O)C)O)C
InChI: InChI=1S/C35H52O6/c1-22(10-16-32(38)40-4)27-13-14-28-26-12-11-24-20-25(18-19-34(24,2)29(26)21-31(37)35(27,28)3)41-33(39)17-15-30(36)23-8-6-5-7-9-23/h5-9,22,24-31,36-37H,10-21H2,1-4H3/t22-,24-,25-,26+,27-,28+,29+,30-,31+,34+,35-/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)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN6C=NC7=CC=CC=C76
InChI: InChI=1S/C38H36N4O7/c1-24-33(20-41-23-39-30-9-5-6-10-32(30)41)48-37(49-35(24)27-13-11-25(21-43)12-14-27)28-15-17-29(18-16-28)42-34(44)19-31(36(42)45)40-38(46)47-22-26-7-3-2-4-8-26/h2-18,23-24,31,33,35,37,43H,19-22H2,1H3,(H,40,46)/t24-,31?,33+,35+,37+/m1/s1
SMILES: C[C@@H]1CN2C[C@H]3CCC4CCC5[C@@]4(C6(C2C1CC[C@@]36C)C[C@H]5C(=O)O)O
InChI: InChI=1S/C22H33NO3/c1-12-10-23-11-14-4-3-13-5-6-17-16(19(24)25)9-21(22(13,17)26)18(23)15(12)7-8-20(14,21)2/h12-18,26H,3-11H2,1-2H3,(H,24,25)/t12-,13?,14-,15?,16-,17?,18?,20+,21?,22+/m1/s1
SMILES: CC1([C@@H]2C[C@H]1[C@@H]3CO[C@H](S[C@H]3C2)C(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C18H22O2S/c1-18(2)12-8-14(18)13-10-20-17(21-15(13)9-12)16(19)11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13+,14+,15+,17-/m1/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26+,27-/m1/s1
SMILES: C[C@H]1[C@H](C2=CC3=C(C=C2O[C@@H]1N4CCCC4)OCO3)C5=C(C(=CC=C5)OC)O
InChI: InChI=1S/C22H25NO5/c1-13-20(14-6-5-7-16(25-2)21(14)24)15-10-18-19(27-12-26-18)11-17(15)28-22(13)23-8-3-4-9-23/h5-7,10-11,13,20,22,24H,3-4,8-9,12H2,1-2H3/t13-,20-,22-/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)/C=N\OCC(=O)N[C@@H]2CCCC[C@H]2C)OC
InChI: InChI=1S/C20H30N2O4/c1-4-11-25-18-10-9-16(12-19(18)24-3)13-21-26-14-20(23)22-17-8-6-5-7-15(17)2/h9-10,12-13,15,17H,4-8,11,14H2,1-3H3,(H,22,23)/b21-13-/t15-,17-/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCN3C4=CC=CC=C4N=N3)[C@@]5(C1=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCN(CC1)C1=NC=CC=N1
InChI: InChI=1S/C54H47N9O8/c1-69-32-33-70-53(68)62-42-24-19-35(12-10-27-61-43-18-9-8-17-41(43)57-58-61)34-40(42)54(51(62)67)44(49(65)59-28-30-60(31-29-59)52-55-25-11-26-56-52)46-50(66)71-47(37-15-6-3-7-16-37)45(36-13-4-2-5-14-36)63(46)48(54)38-20-22-39(64)23-21-38/h2-9,11,13-26,34,44-48,64H,27-33H2,1H3/t44-,45-,46-,47+,48+,54-/m1/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+](C4CCCCC4)C5CCCCC5)O)C
InChI: InChI=1S/C27H43NO3/c1-18-10-9-11-19-16-23-24(25(29)27(18,19)2)22(26(30)31-23)17-28(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h11,18,20-25,29H,3-10,12-17H2,1-2H3/p+1/t18-,22+,23-,24-,25+,27-/m1/s1
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20-/m0/s1
SMILES: CC(C)(C)OC(=O)[C@]1([C@](CCN1C(=O)OC(C)(C)C)(CC=C)O)CC2=CC=CC=C2
InChI: InChI=1S/C24H35NO5/c1-8-14-23(28)15-16-25(20(27)30-22(5,6)7)24(23,19(26)29-21(2,3)4)17-18-12-10-9-11-13-18/h8-13,28H,1,14-17H2,2-7H3/t23-,24+/m1/s1
SMILES: C1CN([C@H]2[C@@H]1NC(=O)N(C2=O)C3=CC=C(C=C3)F)C(=O)C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C23H18FN3O3/c24-17-7-9-18(10-8-17)27-22(29)20-19(25-23(27)30)11-12-26(20)21(28)16-6-5-14-3-1-2-4-15(14)13-16/h1-10,13,19-20H,11-12H2,(H,25,30)/t19-,20+/m1/s1
SMILES: CC[C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C26H28N2O2/c1-2-17-12-16-13-22-24-20(10-11-28(15-16)25(17)22)21-14-19(8-9-23(21)27-24)30-26(29)18-6-4-3-5-7-18/h3-9,14,16-17,22,25,27H,2,10-13,15H2,1H3/t16-,17+,22-,25-/m0/s1
SMILES: CNC1=C2C(=NC(=N1)Cl)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)CO)OC5CCCCO5
InChI: InChI=1S/C18H24ClN5O3/c1-20-15-14-16(23-17(19)22-15)24(9-21-14)11-6-12(18(8-25)7-10(11)18)27-13-4-2-3-5-26-13/h9-13,25H,2-8H2,1H3,(H,20,22,23)/t10-,11+,12+,13?,18+/m1/s1
SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3CCC[NH+]3[C@@]4([C@@H]2C1=O)C5=C(C=CC(=C5)F)NC4=O
InChI: InChI=1S/C20H22FN3O3/c1-3-10(2)24-17(25)15-14-5-4-8-23(14)20(16(15)18(24)26)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16H,3-5,8H2,1-2H3,(H,22,27)/p+1/t10-,14-,15+,16-,20+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)CC=C)[C@](CC(=C)C)(C3=CC=CC=C3)O
InChI: InChI=1S/C25H37NO2/c1-7-15-26-23(25(27,17-18(2)3)20-11-9-8-10-12-20)28-22-16-19(4)13-14-21(22)24(26,5)6/h7-12,19,21-23,27H,1-2,13-17H2,3-6H3/t19-,21-,22-,23+,25+/m1/s1
SMILES: CCOC(=O)[C@H]1CCCN(C1)C[C@H]2[C@H]3C[C@@H]4C(=C)CCC[C@]4(C[C@@H]3OC2=O)C
InChI: InChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h16-20H,2,4-14H2,1,3H3/t16-,17+,18-,19+,20-,23-/m0/s1
SMILES: C[C@@H]1CC[C@H](C2=C[C@](CC[C@@H]12)(C(Br)Br)O)[C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C24H44Br2O2Si/c1-15(2)29(16(3)4,17(5)6)28-14-19(8)20-10-9-18(7)21-11-12-24(27,23(25)26)13-22(20)21/h13,15-21,23,27H,9-12,14H2,1-8H3/t18-,19+,20+,21+,24-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]3[C@@]([C@@H](CS3(=O)=O)[N+](=O)[O-])(OC4=C2C(=O)CC(C4)(C)C)C
InChI: InChI=1S/C21H25NO6S/c1-12-5-7-13(8-6-12)17-18-14(23)9-20(2,3)10-15(18)28-21(4)16(22(24)25)11-29(26,27)19(17)21/h5-8,16-17,19H,9-11H2,1-4H3/t16-,17+,19+,21-/m1/s1
SMILES: C1CCN[C@H](C1)[C@@H]2[C@@H](C(OC2=O)CCOCC3=CC=CC=C3)O
InChI: InChI=1S/C18H25NO4/c20-17-15(9-11-22-12-13-6-2-1-3-7-13)23-18(21)16(17)14-8-4-5-10-19-14/h1-3,6-7,14-17,19-20H,4-5,8-12H2/t14-,15?,16-,17-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C6=CC=CC=C6C=C5)O)C(=O)N(C4=O)C7=CC=C(C=C7)Br)Cl
InChI: InChI=1S/C31H23BrCl2N2O5/c1-35-28(40)30(33)14-22-19(12-13-20-23(22)27(39)36(26(20)38)17-9-7-16(32)8-10-17)24(31(30,34)29(35)41)21-11-6-15-4-2-3-5-18(15)25(21)37/h2-12,20,22-24,37H,13-14H2,1H3/t20-,22+,23-,24+,30+,31-/m0/s1
SMILES: CC1=CC[C@@H]2[C@@]([C@@H]1CC/C(=C/CC[C@@H](C)O)/C)(CCCC2(C)C)C
InChI: InChI=1S/C23H40O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,19-21,24H,7-8,10-11,13-16H2,1-6H3/b17-9+/t19-,20-,21+,23-/m1/s1
SMILES: CC(=O)O[C@H]([C@H](C(=O)N1[C@@H](COC1=O)CC2=CC=CC=C2)OC)C(=O)C=CC(=O)CCCO[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC)CO)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C44H51NO14/c1-29(47)58-37(40(52-2)42(50)45-33(28-57-44(45)51)24-30-14-7-4-8-15-30)35(49)22-21-34(48)20-13-23-54-41-39(56-27-32-18-11-6-12-19-32)38(36(25-46)59-43(41)53-3)55-26-31-16-9-5-10-17-31/h4-12,14-19,21-22,33,36-41,43,46H,13,20,23-28H2,1-3H3/t33-,36-,37+,38-,39+,40-,41+,43+/m1/s1
SMILES: C[C@H]1CC[C@H]2[C@H](C1)OC[S+](C2(C)C)CC3=CC=C(C=C3)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
InChI: InChI=1S/C22H35OS.CHF3O3S/c1-16-7-12-19-20(13-16)23-15-24(22(19,5)6)14-17-8-10-18(11-9-17)21(2,3)4;2-1(3,4)8(5,6)7/h8-11,16,19-20H,7,12-15H2,1-6H3;(H,5,6,7)/q+1;/p-1/t16-,19-,20-,24?;/m0./s1
SMILES: CC(=C)CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O.Br
InChI: InChI=1S/C20H27NO.BrH/c1-14(2)13-21-10-9-20-8-4-3-5-17(20)19(21)11-15-6-7-16(22)12-18(15)20;/h6-7,12,17,19,22H,1,3-5,8-11,13H2,2H3;1H/t17-,19+,20+;/m0./s1
SMILES: CSC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C(=O)N[C@@H]4CN(C[C@@H]4C(=O)NO)S(=O)(=O)C
InChI: InChI=1S/C22H25N5O5S2/c1-33-22-24-17-5-3-4-6-19(17)27(22)11-14-7-9-15(10-8-14)20(28)23-18-13-26(34(2,31)32)12-16(18)21(29)25-30/h3-10,16,18,30H,11-13H2,1-2H3,(H,23,28)(H,25,29)/t16-,18+/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)NC)N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC(=CC=C5)I)C
InChI: InChI=1S/C21H22ClIN6O4/c1-21(2)32-13-14(18(30)24-3)31-19(15(13)33-21)29-9-26-12-16(27-20(22)28-17(12)29)25-8-10-5-4-6-11(23)7-10/h4-7,9,13-15,19H,8H2,1-3H3,(H,24,30)(H,25,27,28)/t13-,14+,15-,19-/m1/s1
SMILES: C[C@@]1(CC[C@H]([C@@H](C1)CC2=CC(=C3C(=CC(=C(C3=C2OC)OC)[Si](C)(C)C)OC)OC)C(=O)O)OCC4=CC=CC=C4
InChI: InChI=1S/C33H44O7Si/c1-33(40-20-21-12-10-9-11-13-21)15-14-24(32(34)35)23(19-33)16-22-17-25(36-2)28-26(37-3)18-27(41(6,7)8)31(39-5)29(28)30(22)38-4/h9-13,17-18,23-24H,14-16,19-20H2,1-8H3,(H,34,35)/t23-,24-,33+/m1/s1
SMILES: C1[C@@H]([C@H]([C@H]2[C@@H]1OC(=O)C2)COC(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C15H16O5/c16-12-7-13-10(6-14(17)20-13)11(12)8-19-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12-,13+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H56O5Si3/c1-18-19(28-31(12,13)23(2,3)4)20(29-32(14,15)24(5,6)7)21(22(26-11)27-18)30-33(16,17)25(8,9)10/h18-22H,1-17H3/t18-,19+,20+,21-,22+/m1/s1
SMILES: CC1=CC[C@@H]([C@@H]/2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)(/C(=C2)/C(=O)NCC4=CC=CC=C4)OC)C)OC(=O)/C=C/C5=CN(C=N5)C)C(C)C
InChI: InChI=1S/C35H43N3O5/c1-23(2)27-14-12-24(3)28-19-31(42-32(39)15-13-26-21-38(5)22-37-26)34(4)16-17-35(41-6,43-34)30(18-29(27)28)33(40)36-20-25-10-8-7-9-11-25/h7-13,15-18,21-23,27-29,31H,14,19-20H2,1-6H3,(H,36,40)/b15-13+,30-18-/t27-,28+,29-,31+,34+,35-/m1/s1
SMILES: COC1=CC(=C(C=C1)C2=CC3=C4C(=C2)[C@@H]5CNCC[C@@H]5N4CC3)Cl
InChI: InChI=1S/C20H21ClN2O/c1-24-14-2-3-15(18(21)10-14)13-8-12-5-7-23-19-4-6-22-11-17(19)16(9-13)20(12)23/h2-3,8-10,17,19,22H,4-7,11H2,1H3/t17-,19-/m0/s1
SMILES: C1COC2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=CC=C(C=C4)Br)C#N
InChI: InChI=1S/C15H11BrN4O2/c16-10-3-1-9(2-4-10)11-13(7-17)12(19)20-15(14(11,13)8-18)21-5-6-22-15/h1-4,11H,5-6H2,(H2,19,20)/t11-,13-,14-/m1/s1
SMILES: C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CCCO)N(C3=O)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C50H44N4O11/c1-2-26-51-46(57)41-43-47(58)65-44(35-16-7-4-8-17-35)42(34-14-5-3-6-15-34)53(43)45(37-18-9-10-19-40(37)63-29-28-56)50(41)38-30-32(13-11-12-27-55)22-25-39(38)52(48(50)59)49(60)64-31-33-20-23-36(24-21-33)54(61)62/h2-10,14-25,30,41-45,55-56H,1,12,26-29,31H2,(H,51,57)/t41-,42-,43-,44+,45+,50-/m1/s1
SMILES: C1[C@H]2[C@H](CS1(=O)=O)SC(=NC(=O)COCC(=O)[O-])N2C3=CC=CC=C3
InChI: InChI=1S/C15H16N2O6S2/c18-13(6-23-7-14(19)20)16-15-17(10-4-2-1-3-5-10)11-8-25(21,22)9-12(11)24-15/h1-5,11-12H,6-9H2,(H,19,20)/p-1/t11-,12-/m0/s1
SMILES: CC(C)(C)C1CCC2(CC1)[C@H]([C@@]2(C#N)C(=O)C3=CC=CC=C3)C#N
InChI: InChI=1S/C21H24N2O/c1-19(2,3)16-9-11-20(12-10-16)17(13-22)21(20,14-23)18(24)15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3/t16?,17-,20?,21+/m1/s1
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC=O)C)C
InChI: InChI=1S/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/p-1/t16-,17-,18-,19+,20-,21+,22-,24+,25-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3C4=C(C=C[N+]3(C)C)OC5=C(C4=O)C(=C6C(=C5)OC(=CC6=O)C)O)CO)O)O)O)O)O
InChI: InChI=1S/C30H35NO15/c1-10-7-12(33)17-14(41-10)8-15-18(22(17)36)23(37)19-13(43-15)5-6-31(3,4)28(19)46-30-27(25(39)21(35)16(9-32)44-30)45-29-26(40)24(38)20(34)11(2)42-29/h5-8,11,16,20-21,24-30,32,34-35,38-40H,9H2,1-4H3/p+1/t11-,16-,20-,21-,24+,25+,26-,27-,28?,29+,30+/m1/s1
SMILES: CN1C(=NO[C@H]2[C@@]13C=C[C@H](C=C2)N4N3C(=O)N(C4=O)C)C5=C(C=CC=C5Cl)Cl
InChI: InChI=1S/C18H15Cl2N5O3/c1-22-16(26)24-10-6-7-13-18(9-8-10,25(24)17(22)27)23(2)15(21-28-13)14-11(19)4-3-5-12(14)20/h3-10,13H,1-2H3/t10-,13+,18-/m0/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI: InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(50-32-27(47)24(44)20(40)16(7-35)53-32)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
SMILES: CCCCCCOC[C@@H]1C[C@@]2(CCC[C@@H]2O1)COP(=O)([O-])OCC[N+]3=CC=CC=C3
InChI: InChI=1S/C22H36NO6P/c1-2-3-4-8-15-26-18-20-17-22(11-9-10-21(22)29-20)19-28-30(24,25)27-16-14-23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19H2,1H3/t20-,21-,22-/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS[C@@H](O[C@@H]3C2)C4=CC=CC(=N4)CO)C
InChI: InChI=1S/C17H23NO2S/c1-16(2)11-6-7-17(16)10-21-15(20-14(17)8-11)13-5-3-4-12(9-19)18-13/h3-5,11,14-15,19H,6-10H2,1-2H3/t11-,14-,15-,17-/m1/s1
SMILES: C1CC(=O)[C@H]([C@@H]1C(=O)O)CC[C@@]2([C@@H](CCC2=O)C(=O)O)O
InChI: InChI=1S/C14H18O7/c15-10-3-1-8(12(17)18)7(10)5-6-14(21)9(13(19)20)2-4-11(14)16/h7-9,21H,1-6H2,(H,17,18)(H,19,20)/t7-,8+,9-,14-/m0/s1
SMILES: COC1=C(C=C(C=C1)CNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)OC
InChI: InChI=1S/C20H27NO5/c1-24-17-6-4-14(9-18(17)25-2)11-21-19(22)12-26-20(23)10-16-8-13-3-5-15(16)7-13/h4,6,9,13,15-16H,3,5,7-8,10-12H2,1-2H3,(H,21,22)/t13-,15-,16+/m0/s1
SMILES: C[C@@]12C[C@H]([C@H]3[C@H]([C@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)NCC4=CSC=C4)O)CCC5=CC(=O)C=C[C@]35C)O
InChI: InChI=1S/C30H37NO7S/c1-28-10-7-20(32)13-19(28)3-4-21-22-8-11-30(37,29(22,2)14-23(33)27(21)28)24(34)16-38-26(36)6-5-25(35)31-15-18-9-12-39-17-18/h7,9-10,12-13,17,21-23,27,33,37H,3-6,8,11,14-16H2,1-2H3,(H,31,35)/t21-,22+,23+,27+,28-,29+,30-/m0/s1
SMILES: C[C@H](/C=C/C(C(C)C)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4[C@@]3(CCC5(C4)OCCO5)C)O)C
InChI: InChI=1S/C29H48O4/c1-18(2)24(30)9-6-19(3)21-7-8-22-26-23(10-11-28(21,22)5)27(4)12-13-29(32-14-15-33-29)17-20(27)16-25(26)31/h6,9,18-26,30-31H,7-8,10-17H2,1-5H3/b9-6+/t19-,20?,21-,22?,23?,24?,25-,26?,27+,28-/m1/s1
SMILES: CC(=NO)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)[N+]5=CC=CC=C5
InChI: InChI=1S/C26H36N2O3/c1-17(27-31)26(28-13-5-4-6-14-28)23(30)16-22-20-8-7-18-15-19(29)9-11-24(18,2)21(20)10-12-25(22,26)3/h4-7,13-14,19-23,29-30H,8-12,15-16H2,1-3H3/p+1/t19-,20-,21-,22-,23+,24-,25-,26+/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@](C[C@@H](O2)N3C=NC4=C(N=CN=C43)N)(O[Si](O1)(C(C)C)C(C)C)C#C)C(C)C
InChI: InChI=1S/C24H39N5O4Si2/c1-10-24-11-20(29-14-28-21-22(25)26-13-27-23(21)29)31-19(24)12-30-34(15(2)3,16(4)5)33-35(32-24,17(6)7)18(8)9/h1,13-20H,11-12H2,2-9H3,(H2,25,26,27)/t19-,20-,24+/m1/s1
SMILES: CC(=O)N1[C@H]([C@H]2C(=N1)C3CCN2CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C16H18N4O3/c1-10(21)19-15(12-2-4-13(5-3-12)20(22)23)16-14(17-19)11-6-8-18(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/t15-,16+/m0/s1