EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C(=O)N[C@@H]([C@@H](N1CC2=NC=NN2)C3=CC=CC=C3)COCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C23H21F6N5O2/c24-22(25,26)16-6-14(7-17(8-16)23(27,28)29)11-36-12-18-21(15-4-2-1-3-5-15)34(10-20(35)32-18)9-19-30-13-31-33-19/h1-8,13,18,21H,9-12H2,(H,32,35)(H,30,31,33)/t18-,21+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)NC(=S)N[C@@H](CC3=CN=CN3)C(=O)O)O)OC)O
InChI: InChI=1S/C20H26N4O7S/c1-10-15(25)17(29-2)16(26)19(30-10)31-13-5-3-11(4-6-13)23-20(32)24-14(18(27)28)7-12-8-21-9-22-12/h3-6,8-10,14-17,19,25-26H,7H2,1-2H3,(H,21,22)(H,27,28)(H2,23,24,32)/t10-,14-,15+,16-,17+,19+/m0/s1
SMILES: CC(C)N1C[C@@H]([C@@H](C1)NC(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4N=C3SC)C(=O)NO
InChI: InChI=1S/C24H29N5O3S/c1-15(2)28-13-18(23(31)27-32)20(14-28)25-22(30)17-10-8-16(9-11-17)12-29-21-7-5-4-6-19(21)26-24(29)33-3/h4-11,15,18,20,32H,12-14H2,1-3H3,(H,25,30)(H,27,31)/t18-,20+/m0/s1
SMILES: C1[C@H]2[C@H](C[C@@H]([C@@H]1Br)Br)C(=O)N(C2=O)C3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C18H15Br2NO2/c19-14-8-12-13(9-15(14)20)18(23)21(17(12)22)16-7-3-5-10-4-1-2-6-11(10)16/h1-7,12-15H,8-9H2/t12-,13-,14-,15+/m0/s1
SMILES: CCCC(CCC)(CCS[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI: InChI=1S/C30H50O3S/c1-6-14-30(33,15-7-2)17-18-34-22(4)26-12-13-27-23(9-8-16-29(26,27)5)10-11-24-19-25(31)20-28(32)21(24)3/h10-11,22,25-28,31-33H,3,6-9,12-20H2,1-2,4-5H3/b23-10+,24-11-/t22-,25+,26+,27-,28-,29+/m0/s1
SMILES: C[C@@H]1C=C[C@@H]2CSC[C@H]2[C@@H]1COC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H19ClO2S/c1-11-2-3-13-9-21-10-16(13)15(11)8-20-17(19)12-4-6-14(18)7-5-12/h2-7,11,13,15-16H,8-10H2,1H3/t11-,13-,15-,16-/m1/s1
SMILES: CCCC[C@@H](CS(=O)(=O)OC1CCCCC1)NN2[C@@H]3CCC[C@@H]3C[C@@H]2COC
InChI: InChI=1S/C21H40N2O4S/c1-3-4-10-18(16-28(24,25)27-20-11-6-5-7-12-20)22-23-19(15-26-2)14-17-9-8-13-21(17)23/h17-22H,3-16H2,1-2H3/t17-,18+,19-,21-/m1/s1
SMILES: CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C16H25N7O8.C2HF3O2/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30;3-2(4,5)1(6)7/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30);(H,6,7)/t6-,9+,10+,11-,12+,15-;/m1./s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]3C[C@@H](O[C@@H](O3)C4=CC(=CC=C4)NC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)C7=CC=C(C=C7)CO
InChI: InChI=1S/C45H54N4O6/c1-45(2,3)48-42(51)40-25-20-31-10-7-8-15-39(31)49(40)28-38-27-41(32-18-16-30(29-50)17-19-32)55-43(54-38)33-11-9-12-35(26-33)47-44(52)46-34-21-23-37(24-22-34)53-36-13-5-4-6-14-36/h4-6,9,11-14,16-19,21-24,26,31,38-41,43,50H,7-8,10,15,20,25,27-29H2,1-3H3,(H,48,51)(H2,46,47,52)/t31-,38+,39-,40-,41-,43-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)C[C@@H](CO)O)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC=CO5)C
InChI: InChI=1S/C36H47NO6S/c1-25-6-3-15-35(2)32(13-16-36(35,42)24-37(22-28(40)23-38)17-14-29-7-5-19-44-29)30-12-10-26(20-27(39)11-9-25)21-31(30)34(41)33-8-4-18-43-33/h4-8,10,12,18-19,21,27-28,32,38-40,42H,3,9,11,13-17,20,22-24H2,1-2H3/t27-,28-,32-,35-,36+/m0/s1
SMILES: CC(C)C1=C(C(=O)[C@]2(C(=C1O)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)CC(=O)C)O
InChI: InChI=1S/C23H30O6/c1-11(2)13-15(25)14-17(27)18(28)19-21(4,5)8-7-9-22(19,6)23(14,10-12(3)24)20(29)16(13)26/h11,25-26,28H,7-10H2,1-6H3/t22-,23+/m0/s1
SMILES: COC1=C2C(=C(C=C1)[N+](=O)[O-])[C@H]3C=CC[C@H]3[C@H](N2)C4=CC=CC=N4
InChI: InChI=1S/C18H17N3O3/c1-24-15-9-8-14(21(22)23)16-11-5-4-6-12(11)17(20-18(15)16)13-7-2-3-10-19-13/h2-5,7-12,17,20H,6H2,1H3/t11-,12+,17-/m0/s1
SMILES: C1CCOC(C1)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)OC4CCCCO4)OC5CCCCO5
InChI: InChI=1S/C24H36N2O9/c27-17-10-11-26(24(28)25-17)23-22(35-20-9-3-6-14-31-20)21(34-19-8-2-5-13-30-19)16(33-23)15-32-18-7-1-4-12-29-18/h10-11,16,18-23H,1-9,12-15H2,(H,25,27,28)/t16-,18?,19?,20?,21-,22-,23-/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)NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NN=NN5C
InChI: InChI=1S/C28H31F3N6O5S/c1-16-22(15-43-27-33-34-35-36(27)2)41-25(42-23(16)18-7-5-17(14-38)6-8-18)19-9-11-20(12-10-19)32-24(39)21-4-3-13-37(21)26(40)28(29,30)31/h5-12,16,21-23,25,38H,3-4,13-15H2,1-2H3,(H,32,39)/t16-,21+,22+,23+,25+/m1/s1
SMILES: C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2/C=C/C3=CC(=O)OC3O)O)(C)C
InChI: InChI=1S/C20H28O4/c1-12-14(7-6-13-10-17(22)24-18(13)23)20(4)9-5-8-19(2,3)16(20)11-15(12)21/h6-7,10,14-16,18,21,23H,1,5,8-9,11H2,2-4H3/b7-6+/t14-,15-,16-,18?,20+/m0/s1
SMILES: CCCCCC(=O)OC1=CC=C(C=C1)N2C(=O)[C@H]3C[C@H]([C@@H](C[C@@H]3C2=O)Br)Br
InChI: InChI=1S/C20H23Br2NO4/c1-2-3-4-5-18(24)27-13-8-6-12(7-9-13)23-19(25)14-10-16(21)17(22)11-15(14)20(23)26/h6-9,14-17H,2-5,10-11H2,1H3/t14-,15-,16+,17+/m0/s1
SMILES: CCC(C)C(C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O)N
InChI: InChI=1S/C26H34N6O8S/c1-3-16(2)22(27)26(35)30-41(36,37)38-15-21-24(34)23(33)20(40-21)13-14-32-29-25(28-31-32)17-9-11-19(12-10-17)39-18-7-5-4-6-8-18/h4-12,16,20-24,33-34H,3,13-15,27H2,1-2H3,(H,30,35)/t16?,20-,21+,22?,23-,24+/m0/s1
SMILES: CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)/C=C/[C@@H](CS(=O)C4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI: InChI=1S/C39H53N3O5S2/c1-39(2,3)40-38(44)36-24-31-16-10-11-17-33(31)25-42(36)26-37(43)32(22-28-12-6-5-7-13-28)18-20-34(41-49(4,46)47)27-48(45)35-21-19-29-14-8-9-15-30(29)23-35/h5-9,12-15,18-21,23,31-34,36-37,41,43H,10-11,16-17,22,24-27H2,1-4H3,(H,40,44)/b20-18+/t31-,32-,33+,34-,36?,37+,48?/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]2[C@@H]([C@H]([C@@H](O1)SC3=CC=CC=C3)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OC(O2)(C)C
InChI: InChI=1S/C33H40O6SSi/c1-23(34)35-22-27-28-29(38-33(5,6)37-28)30(31(36-27)40-24-16-10-7-11-17-24)39-41(32(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-31H,22H2,1-6H3/t27-,28+,29+,30-,31+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@]([C@@H](C1(C)C)CC[C@@](C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)(C)O
InChI: InChI=1S/C26H36O7/c1-17(27)32-22-11-13-26(5,30)21(24(22,2)3)10-12-25(4,29)14-15-31-19-8-6-18-7-9-23(28)33-20(18)16-19/h6-9,16,21-22,29-30H,10-15H2,1-5H3/t21-,22+,25+,26+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)[C@@H]3[C@@H](C(=O)N3CC#C)OC4=CC=CC=C4)I)C
InChI: InChI=1S/C19H20INO5/c1-4-10-21-13(16(17(21)22)23-11-8-6-5-7-9-11)14-12(20)15-18(24-14)26-19(2,3)25-15/h1,5-9,12-16,18H,10H2,2-3H3/t12-,13-,14+,15-,16+,18-/m1/s1
SMILES: CCCC[C@H](C(=O)N1C[C@H]([C@](C1)(C)[C@@H](C)O)C2=CC(=C(C=C2)OC)OC3CCCC3)OC(=O)C
InChI: InChI=1S/C27H41NO6/c1-6-7-12-24(33-19(3)30)26(31)28-16-22(27(4,17-28)18(2)29)20-13-14-23(32-5)25(15-20)34-21-10-8-9-11-21/h13-15,18,21-22,24,29H,6-12,16-17H2,1-5H3/t18-,22+,24-,27+/m1/s1
SMILES: CC/C(=C\1/[C@@H](/C=C\C[C@H]([C@H](O1)C/C=C\C#C)Cl)O)/Br
InChI: InChI=1S/C15H18BrClO2/c1-3-5-6-10-14-12(17)8-7-9-13(18)15(19-14)11(16)4-2/h1,5-7,9,12-14,18H,4,8,10H2,2H3/b6-5-,9-7-,15-11+/t12-,13-,14-/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)N2[C@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)C
InChI: InChI=1S/C15H18N2O4S2/c1-9-4-5-13(21-3)11(6-9)17-12-7-23(19,20)8-14(12)22-15(17)16-10(2)18/h4-6,12,14H,7-8H2,1-3H3/t12-,14+/m0/s1
SMILES: CCOC1=C(C=C2C(=C1)[C@H]3C[C@@H](CC[C@H]3N=C2C4=CC(=C(N=C4)OC)OC)O)OC.CS(=O)(=O)O
InChI: InChI=1S/C23H28N2O5.CH4O3S/c1-5-30-20-10-15-16-9-14(26)6-7-18(16)25-22(17(15)11-19(20)27-2)13-8-21(28-3)23(29-4)24-12-13;1-5(2,3)4/h8,10-12,14,16,18,26H,5-7,9H2,1-4H3;1H3,(H,2,3,4)/t14-,16-,18-;/m1./s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O
InChI: InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1
SMILES: C[C@@H]1C[C@]2([C@H]([C@H]1O)[C@H]([C@@]3(CC[C@@H](C(/C=C/[C@@]3(C2=O)C)(C)C)O)C)O)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H36O6/c1-16-15-27(33-22(31)17-9-7-6-8-10-17)19(20(16)29)21(30)25(4)12-11-18(28)24(2,3)13-14-26(25,5)23(27)32/h6-10,13-14,16,18-21,28-30H,11-12,15H2,1-5H3/b14-13+/t16-,18+,19-,20+,21-,25+,26-,27-/m1/s1
SMILES: C[C@@H]1CCC23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)C4=CC=NN(C4=O)C)C
InChI: InChI=1S/C26H36N2O5/c1-7-24(4)14-19(33-23(32)17-10-13-27-28(6)22(17)31)25(5)15(2)8-11-26(16(3)21(24)30)12-9-18(29)20(25)26/h7,10,13,15-16,19-21,30H,1,8-9,11-12,14H2,2-6H3/t15-,16+,19-,20?,21+,24-,25+,26?/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)NCC4=CC=CC=C4)CSC5=NN=NN5C
InChI: InChI=1S/C29H32N6O4S/c1-19-25(18-40-29-32-33-34-35(29)2)38-27(39-26(19)22-13-11-21(17-36)12-14-22)23-9-6-10-24(15-23)31-28(37)30-16-20-7-4-3-5-8-20/h3-15,19,25-27,36H,16-18H2,1-2H3,(H2,30,31,37)/t19-,25+,26+,27+/m1/s1
SMILES: CC(C)(C[NH3+])SCC1=C(C=CN=C1)SC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\O)/C4=CSC(=N4)N)SC2)C(=O)[O-]
InChI: InChI=1S/C22H25N7O5S4/c1-22(2,9-23)37-6-10-5-25-4-3-12(10)38-13-8-35-19-15(18(31)29(19)16(13)20(32)33)27-17(30)14(28-34)11-7-36-21(24)26-11/h3-5,7,15,19,34H,6,8-9,23H2,1-2H3,(H2,24,26)(H,27,30)(H,32,33)/b28-14-/t15-,19-/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)C
InChI: InChI=1S/C27H21NO3/c1-15-11-13-17(14-12-15)28-25(30)23-22-18-7-3-5-9-20(18)27(16(2)29,24(23)26(28)31)21-10-6-4-8-19(21)22/h3-14,22-24H,1-2H3/t22?,23-,24-,27?/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)CSC5=CC=CC=N5
InChI: InChI=1S/C33H34N2O4S/c1-22-30(21-40-31-11-3-4-16-34-31)38-33(39-32(22)26-14-12-24(20-36)13-15-26)29-10-6-9-28(18-29)27-8-5-7-25(17-27)19-35-23(2)37/h3-18,22,30,32-33,36H,19-21H2,1-2H3,(H,35,37)/t22-,30+,32+,33+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CCOC(=S)NC4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H17ClN2O3S/c19-12-3-5-13(6-4-12)20-18(25)24-8-7-21-16(22)14-10-1-2-11(9-10)15(14)17(21)23/h1-6,10-11,14-15H,7-9H2,(H,20,25)/t10-,11+,14-,15+
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N)NC(=O)[C@H](CCN)O)O)O)O)N
InChI: InChI=1S/C22H44N6O11/c1-6-11(26)15(32)17(34)22(36-6)39-19-13(30)8(28-20(35)9(29)2-3-23)4-7(25)18(19)38-21-12(27)16(33)14(31)10(5-24)37-21/h6-19,21-22,29-34H,2-5,23-27H2,1H3,(H,28,35)/t6-,7+,8-,9+,10-,11-,12-,13+,14-,15+,16-,17-,18-,19-,21-,22+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@@H]3[C@H]2O[C@@H]4N3O[C@@H]5[C@]4(CCC5)CO
InChI: InChI=1S/C17H27NO3/c1-15(2)10-6-8-16(15,3)13-12(10)18-14(20-13)17(9-19)7-4-5-11(17)21-18/h10-14,19H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,16+,17+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H](C[C@@H](S1)CO[Si](C)(C)C(C)(C)C)C(F)(F)F
InChI: InChI=1S/C14H25F3O3SSi/c1-9(18)20-12-11(14(15,16)17)7-10(21-12)8-19-22(5,6)13(2,3)4/h10-12H,7-8H2,1-6H3/t10-,11-,12+/m1/s1
SMILES: CCCC(=O)OC1=C(C=C2C(=C1)CCN[C@]23CS[C@H]4C5[C@H]6C7=C(C[C@H](N6)[C@@H](N5[C@@H](COC3=O)C8=C9C(=C(C(=C48)OC(=O)C)C)OCO9)O)C=C(C(=C7O)OC)C)OC
InChI: InChI=1S/C42H47N3O12S/c1-7-8-28(47)57-27-13-21-9-10-43-42(23(21)14-26(27)51-5)16-58-39-31-30(38-37(54-17-55-38)19(3)36(31)56-20(4)46)25(15-53-41(42)50)45-33(39)32-29-22(12-24(44-32)40(45)49)11-18(2)35(52-6)34(29)48/h11,13-14,24-25,32-33,39-40,43-44,48-49H,7-10,12,15-17H2,1-6H3/t24-,25-,32+,33?,39+,40-,42+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCC(C)CC)O)O
InChI: InChI=1S/C55H105NO14/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-37-44(60)53(66)56-42(43(59)36-33-30-27-24-22-21-23-26-29-32-35-41(3)5-2)40-67-54-51(65)49(63)52(46(39-58)69-54)70-55-50(64)48(62)47(61)45(38-57)68-55/h33,36,41-52,54-55,57-65H,4-32,34-35,37-40H2,1-3H3,(H,56,66)/b36-33+/t41?,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,54+,55-/m0/s1
SMILES: COC1=CC=CC(=C1)CN(C[C@H]2CNC[C@@H]2CC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C26H29ClN2O/c1-30-26-9-5-8-21(15-26)18-29(25-12-10-24(27)11-13-25)19-23-17-28-16-22(23)14-20-6-3-2-4-7-20/h2-13,15,22-23,28H,14,16-19H2,1H3/t22-,23+/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)C4=C(C(=C(C(=C4F)F)F)F)F)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C34H29F5N2O5S/c1-17-25(16-47-24-12-10-22(11-13-24)40-18(2)43)45-34(46-32(17)20-8-6-19(15-42)7-9-20)21-4-3-5-23(14-21)41-33(44)26-27(35)29(37)31(39)30(38)28(26)36/h3-14,17,25,32,34,42H,15-16H2,1-2H3,(H,40,43)(H,41,44)/t17-,25+,32+,34+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=CC=C2Br
InChI: InChI=1S/C17H22BrNO3/c1-11-7-3-6-10-15(11)19-16(20)12(2)22-17(21)13-8-4-5-9-14(13)18/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,19,20)/t11-,12-,15+/m1/s1
SMILES: [2H][13C]([2H])([13C@@H]1[C@H](O1)[C@@H](CCCCCCCCCCCCCC)OCC2=CC=CC=C2)O
InChI: InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(25-24(20-26)28-25)27-21-22-17-14-13-15-18-22/h13-15,17-18,23-26H,2-12,16,19-21H2,1H3/t23-,24-,25-/m1/s1/i20+1D2,24+1
SMILES: C1CC[C@]23CCN([C@H]([C@H]2C1)CC4=C3C=C(C=C4)OC(=O)CCCCCCCCC(=O)OC5=CC6=C(C[C@H]7[C@@H]8[C@]6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
InChI: InChI=1S/C52H72N2O4/c55-49(57-41-23-21-39-31-47-43-17-7-9-25-51(43,45(39)33-41)27-29-53(47)35-37-13-11-14-37)19-5-3-1-2-4-6-20-50(56)58-42-24-22-40-32-48-44-18-8-10-26-52(44,46(40)34-42)28-30-54(48)36-38-15-12-16-38/h21-24,33-34,37-38,43-44,47-48H,1-20,25-32,35-36H2/t43-,44-,47+,48+,51+,52+/m1/s1
SMILES: COC(=O)C1=C([C@H]2[C@@H]1[C@H]3C[C@@H]2C4=C3C=C5[C@H]6C[C@@H](C5=C4)C=C6)C(=O)OC
InChI: InChI=1S/C22H20O4/c1-25-21(23)19-17-15-8-16(18(17)20(19)22(24)26-2)14-7-12-10-4-3-9(5-10)11(12)6-13(14)15/h3-4,6-7,9-10,15-18H,5,8H2,1-2H3/t9-,10+,15+,16-,17+,18-
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)C)NC(=O)C3=CC=CO3
InChI: InChI=1S/C23H28N2O5/c1-14-6-4-7-18(16(14)3)24-21(26)13-30-23(28)17-10-9-15(2)19(12-17)25-22(27)20-8-5-11-29-20/h5,8-12,14,16,18H,4,6-7,13H2,1-3H3,(H,24,26)(H,25,27)/t14-,16-,18-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC([C@H]2CC(=O)O)[C@]3(CC[C@@H](OC3=O)OC(=O)C)C)C
InChI: InChI=1S/C28H46O6/c1-17(2)8-7-9-18(3)21-10-11-22-20(16-24(30)31)23(12-14-27(21,22)5)28(6)15-13-25(33-19(4)29)34-26(28)32/h17-18,20-23,25H,7-16H2,1-6H3,(H,30,31)/t18-,20+,21-,22+,23?,25-,27-,28-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C(=NN=N3)OC4=CC5=C(C=C4)OCO5)NCC6=CC=CC=C6
InChI: InChI=1S/C21H21N5O5/c1-2-4-13(5-3-1)9-22-15-10-27-20-16(11-28-19(15)20)26-21(23-24-25-26)31-14-6-7-17-18(8-14)30-12-29-17/h1-8,15-16,19-20,22H,9-12H2/t15-,16-,19+,20+/m0/s1
SMILES: C1CCN2CC[C@H]3C4=C([C@H]5[C@]3(C2)C[C@H]/6N5CCCC/C=C6)OC=C4CC/C=C\C1
InChI: InChI=1S/C26H36N2O/c1-2-5-9-14-27-16-13-22-23-20(11-7-3-1)18-29-24(23)25-26(22,19-27)17-21-12-8-4-6-10-15-28(21)25/h1,3,8,12,18,21-22,25H,2,4-7,9-11,13-17,19H2/b3-1-,12-8-/t21-,22-,25-,26-/m0/s1
SMILES: C[Si](C)(C)C1=C[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)C=C3
InChI: InChI=1S/C13H18OSi/c1-15(2,3)11-7-10-8-4-5-9(6-8)12(10)13(11)14/h4-5,7-10,12H,6H2,1-3H3/t8-,9+,10+,12-/m1/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=C(C=C(C=C3)OC)O)(CC(C)C)C(=O)O
InChI: InChI=1S/C22H30N2O6/c1-5-6-9-24-19(26)16-17(20(24)27)22(21(28)29,11-12(2)3)23-18(16)14-8-7-13(30-4)10-15(14)25/h7-8,10,12,16-18,23,25H,5-6,9,11H2,1-4H3,(H,28,29)/t16-,17+,18-,22-/m1/s1
SMILES: CC(C)N1C2=CC=CC(=C2C(=N1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C#CC4=CC(=CC=C4)O
InChI: InChI=1S/C24H26N2O7/c1-13(2)26-17-8-4-6-15(10-9-14-5-3-7-16(28)11-14)19(17)23(25-26)33-24-22(31)21(30)20(29)18(12-27)32-24/h3-8,11,13,18,20-22,24,27-31H,12H2,1-2H3/t18-,20-,21+,22-,24+/m1/s1
SMILES: C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)NC=O
InChI: InChI=1S/C9H13N3O5/c13-2-5-7(15)8(16)9(17-5)12-1-6(10-3-12)11-4-14/h1,3-5,7-9,13,15-16H,2H2,(H,11,14)/t5-,7-,8-,9-/m1/s1
SMILES: CN1C=CCC(=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)/C=C/I
InChI: InChI=1S/C18H20IN3O6/c1-21-6-2-3-12(8-21)17(25)28-13-7-15(27-14(13)10-23)22-9-11(4-5-19)16(24)20-18(22)26/h2,4-6,8-9,13-15,23H,3,7,10H2,1H3,(H,20,24,26)/b5-4+/t13-,14+,15+/m0/s1
SMILES: C[C@H](CCC(C(C)(CO)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C
InChI: InChI=1S/C27H44O4/c1-18-7-11-22(29)16-21(18)10-9-20-6-5-15-26(3)23(12-13-24(20)26)19(2)8-14-25(30)27(4,31)17-28/h9-10,19,22-25,28-31H,1,5-8,11-17H2,2-4H3/b20-9+,21-10-/t19-,22-,23-,24+,25?,26-,27?/m1/s1
SMILES: C[C@H]1C(=O)N([C@]([C@@]1([C@H](C[C@@H](C)[C@H](/C=C/C=C/CNC(=O)C(C)(C)[C@@H](/C(=C\C=C/C=C/CC2=CN=CO2)/C)O)O)OC)O)(C(C)O)C(=O)OC)C
InChI: InChI=1S/C37H55N3O10/c1-24(17-13-10-11-14-18-28-22-38-23-50-28)31(43)35(5,6)33(45)39-20-16-12-15-19-29(42)25(2)21-30(48-8)37(47)26(3)32(44)40(7)36(37,27(4)41)34(46)49-9/h10-17,19,22-23,25-27,29-31,41-43,47H,18,20-21H2,1-9H3,(H,39,45)/b13-10-,14-11+,16-12+,19-15+,24-17-/t25-,26+,27?,29+,30+,31-,36-,37-/m1/s1
SMILES: CCOC(=O)N(CC1=CC=CC2=CC=CC=C21)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)CC8=C(C=CC=C8Cl)F)C)O
InChI: InChI=1S/C44H49ClFNO5/c1-4-52-39(50)47(26-29-11-7-10-28-9-5-6-12-31(28)29)27-43(51)20-17-38-41(43,3)19-16-37-40(2)18-15-30(48)24-42(40)21-22-44(37,38)33(25-42)36(49)23-32-34(45)13-8-14-35(32)46/h5-14,21-22,25,30,37-38,48,51H,4,15-20,23-24,26-27H2,1-3H3/t30?,37-,38-,40-,41+,42+,43-,44-/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@@H]4[C@H]([C@H]3C5=CC(=C(C=C5)OC)O)C(=O)N(C4=O)CCC
InChI: InChI=1S/C27H32N2O6/c1-4-10-28-24(31)16-8-7-15-17(22(16)26(28)33)13-18-23(27(34)29(11-5-2)25(18)32)21(15)14-6-9-20(35-3)19(30)12-14/h6-7,9,12,16-18,21-23,30H,4-5,8,10-11,13H2,1-3H3/t16-,17+,18+,21-,22-,23+/m0/s1
SMILES: C1[C@H](C=C2[C@@H](C1=O)[C@@H](N3C(=NC=N3)N2)C4=CC(=CC=C4)Cl)C5=CC=CS5
InChI: InChI=1S/C19H15ClN4OS/c20-13-4-1-3-11(7-13)18-17-14(23-19-21-10-22-24(18)19)8-12(9-15(17)25)16-5-2-6-26-16/h1-8,10,12,17-18H,9H2,(H,21,22,23)/t12-,17-,18-/m0/s1
SMILES: CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI: InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)19(27)29-20-16(24)14(22)15(23)17(28-20)18(25)26/h2-9,14-17,20,22-24H,1H3,(H,25,26)/t9?,14-,15-,16+,17-,20-/m0/s1
SMILES: COC(=O)[C@H]1[C@@H](S[C@H]2N1C(=O)[C@H](C2)NC(=O)COC3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H22N2O7S/c1-30-22(29)19-23(32-21(28)14-8-4-2-5-9-14)33-18-12-16(20(27)25(18)19)24-17(26)13-31-15-10-6-3-7-11-15/h2-11,16,18-19,23H,12-13H2,1H3,(H,24,26)/t16-,18+,19-,23+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])C
InChI: InChI=1S/C17H22N2O5/c1-11-5-3-4-6-14(11)18-16(20)10-24-17(21)13-7-8-15(19(22)23)12(2)9-13/h7-9,11,14H,3-6,10H2,1-2H3,(H,18,20)/t11-,14+/m1/s1
SMILES: C1=C[C@H](O[C@@H]([C@H]1O)CO)OCC2=CC=C(SS2)CO[C@@H]3C=C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C18H24O8S2/c19-7-15-13(21)3-5-17(25-15)23-9-11-1-2-12(28-27-11)10-24-18-6-4-14(22)16(8-20)26-18/h1-6,13-22H,7-10H2/t13-,14-,15+,16+,17-,18-/m0/s1
SMILES: CCC(C)(C)C(=O)O[C@@H]1C[C@@H](C=C2[C@H]1[C@@H]([C@H](C=C2)C)CC[C@H]3C[C@H](CC(=O)O3)O)C
InChI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16+,18-,19+,20-,21-,23+/m1/s1
SMILES: C/C(=N\NC(=O)[C@@H]1C[C@H]1C2=CC=C(C=C2)C(C)(C)C)/C3=CC(=CC=C3)Br
InChI: InChI=1S/C22H25BrN2O/c1-14(16-6-5-7-18(23)12-16)24-25-21(26)20-13-19(20)15-8-10-17(11-9-15)22(2,3)4/h5-12,19-20H,13H2,1-4H3,(H,25,26)/b24-14+/t19-,20+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1OC)C(=O)N2C[C@@H]3[C@H](C2)C(CC[C@]3(C4=CC=CC=C4OC)O)(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)[C@@H]2[C@@H](C(=N)SC(=C2C#N)N)C#N)C
InChI: InChI=1S/C16H16N4S/c1-8-4-9(2)13(10(3)5-8)14-11(6-17)15(19)21-16(20)12(14)7-18/h4-5,11,14,19H,20H2,1-3H3/t11-,14+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OCC3=CC=CC=C3)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)F)O)O)CO)O)O
InChI: InChI=1S/C29H43FN2O15/c1-12(35)31-19-25(41)22(38)16(9-34)44-27(19)43-11-17-23(39)26(47-29-24(40)18(30)21(37)15(8-33)45-29)20(32-13(2)36)28(46-17)42-10-14-6-4-3-5-7-14/h3-7,15-29,33-34,37-41H,8-11H2,1-2H3,(H,31,35)(H,32,36)/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+/m1/s1
SMILES: C[C@H]1[C@@H](OC(O1)(C)C)C2=CC(=CC(=C2)OC)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChI: InChI=1S/C14H20O4.3CO.Cr/c1-9-13(18-14(2,3)17-9)10-6-11(15-4)8-12(7-10)16-5;3*1-2;/h6-9,13H,1-5H3;;;;/t9-,13+;;;;/m0..../s1
SMILES: C1CCNC(=O)[C@@H](C1)NC2=C(C=C(C=C2)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5)[N+](=O)[O-]
InChI: InChI=1S/C21H22N4O5/c26-19-15(3-1-2-8-22-19)23-14-7-6-13(10-16(14)25(29)30)24-20(27)17-11-4-5-12(9-11)18(17)21(24)28/h4-7,10-12,15,17-18,23H,1-3,8-9H2,(H,22,26)/t11-,12+,15-,17-,18+/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@H]([C@@H]3C[C@@H]([C@H]([C@@H]3C(=O)N2C1)C)CO)C
InChI: InChI=1S/C16H27NO2/c1-9-4-5-14-11(3)13-6-12(8-18)10(2)15(13)16(19)17(14)7-9/h9-15,18H,4-8H2,1-3H3/t9-,10+,11-,12+,13-,14+,15-/m0/s1
SMILES: CN(CC#C)C1=NC=NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C14H17N5O4/c1-3-4-18(2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h1,6-8,10-11,14,20-22H,4-5H2,2H3/t8-,10-,11-,14?/m1/s1
SMILES: C[C@H]([C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H](/C=C/C(C)(C)O)O
InChI: InChI=1S/C30H48O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h9,13,15,19-21,23-24,31,33H,10-12,14,16-18H2,1-8H3/b15-13+/t19-,20-,21+,23-,24+,28-,29+,30-/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)NC(=O)OCC=C)CSC4=NC=CC=N4
InChI: InChI=1S/C27H29N3O5S/c1-3-15-33-27(32)30-22-11-9-21(10-12-22)25-34-23(17-36-26-28-13-4-14-29-26)18(2)24(35-25)20-7-5-19(16-31)6-8-20/h3-14,18,23-25,31H,1,15-17H2,2H3,(H,30,32)/t18-,23+,24+,25+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC#CCCl)C[C@H]2[C@H](O2)COC
InChI: InChI=1S/C16H20ClNO4S/c1-13-5-7-14(8-6-13)23(19,20)18(10-4-3-9-17)11-15-16(22-15)12-21-2/h5-8,15-16H,9-12H2,1-2H3/t15-,16+/m0/s1
SMILES: CCOC1=CC(=C(C=C1C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCS(=O)(=O)C)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)S(=O)(=O)N6CCCC6)Cl
InChI: InChI=1S/C35H40Cl3N5O6S2/c1-3-49-30-23-29(38)31(51(47,48)42-14-4-5-15-42)22-28(30)34-39-32(24-6-10-26(36)11-7-24)33(25-8-12-27(37)13-9-25)43(34)35(44)41-18-16-40(17-19-41)20-21-50(2,45)46/h6-13,22-23,32-33H,3-5,14-21H2,1-2H3/t32-,33+/m0/s1
SMILES: C1C[C@H](OC1)C2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H19N3O6S/c19-14-16(22)20-15(12(9-28-17(14)20)13-2-1-7-26-13)18(23)27-8-10-3-5-11(6-4-10)21(24)25/h3-6,13-14,17H,1-2,7-9,19H2/t13-,14+,17+/m0/s1
SMILES: C[C@H]1CC2=C([C@H](NC3=CC=CC=C3N2)C4=CC(=CC=C4)Cl)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C22H21ClN2O3/c1-12-10-17-19(21(26)18(12)22(27)28-2)20(13-6-5-7-14(23)11-13)25-16-9-4-3-8-15(16)24-17/h3-9,11-12,18,20,24-25H,10H2,1-2H3/t12-,18+,20+/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=COC6=CC=CC=C6C5=O)CCCO
InChI: InChI=1S/C32H36N2O8/c1-2-38-32-22(7-5-15-35)24(25-19-39-26-8-4-3-6-23(26)30(25)36)17-29(42-32)31(37)34-13-11-33(12-14-34)18-21-9-10-27-28(16-21)41-20-40-27/h3-4,6,8-10,16-17,19,22,24,32,35H,2,5,7,11-15,18,20H2,1H3/t22-,24-,32+/m0/s1
SMILES: CCCCN(CCCC)C(=O)[C@@]1(C[C@@H]1C[NH3+])C2=CC=CC=C2.C(=O)(C(=O)[O-])O
InChI: InChI=1S/C19H30N2O.C2H2O4/c1-3-5-12-21(13-6-4-2)18(22)19(14-17(19)15-20)16-10-8-7-9-11-16;3-1(4)2(5)6/h7-11,17H,3-6,12-15,20H2,1-2H3;(H,3,4)(H,5,6)/t17-,19+;/m1./s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)[C@@H]2CC(=O)N(C2)CC3=CC=CO3
InChI: InChI=1S/C19H26N2O5/c1-13-5-2-3-7-16(13)20-17(22)12-26-19(24)14-9-18(23)21(10-14)11-15-6-4-8-25-15/h4,6,8,13-14,16H,2-3,5,7,9-12H2,1H3,(H,20,22)/t13-,14+,16+/m0/s1
SMILES: C=CCC1=C2C(=CC=C1)[C@H]([C@H]3[C@H](O2)CCCC3=O)C4=C(CCCC4=O)O
InChI: InChI=1S/C22H24O4/c1-2-6-13-7-3-8-14-19(20-15(23)9-4-10-16(20)24)21-17(25)11-5-12-18(21)26-22(13)14/h2-3,7-8,18-19,21,23H,1,4-6,9-12H2/t18-,19+,21-/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)C2[C@@H]3[C@@H]2CCC=CCCC=CCC3)C
InChI: InChI=1S/C22H29NO/c1-16-12-11-15-20(17(16)2)23-22(24)21-18-13-9-7-5-3-4-6-8-10-14-19(18)21/h5-8,11-12,15,18-19,21H,3-4,9-10,13-14H2,1-2H3,(H,23,24)/t18-,19-,21?/m0/s1
SMILES: C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
InChI: InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+/t16-,18-,19+,21?,22+,28+,29-,30+/m1/s1
SMILES: CC(=CC[C@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)OC(=O)C)OC)C
InChI: InChI=1S/C20H25NO5/c1-12(2)8-10-20(24-5)16(26-13(3)22)7-6-14-17(23-4)15-9-11-25-19(15)21-18(14)20/h8-9,11,16H,6-7,10H2,1-5H3/t16-,20-/m1/s1