EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@@]1([C@@](NC(N1)C2=CC=C(C=C2)[N+](=O)[O-])(C)CC)C
InChI: InChI=1S/C15H23N3O2/c1-5-14(3)15(4,6-2)17-13(16-14)11-7-9-12(10-8-11)18(19)20/h7-10,13,16-17H,5-6H2,1-4H3/t14-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@](C(=NN2C3=CC=CC=C3)C4=CC=CC=C4)(CC=C)N5C6=CC=CC=C6N=N5
InChI: InChI=1S/C31H27N5/c1-3-22-31(36-28-17-11-10-16-27(28)32-34-36)29(24-12-6-4-7-13-24)33-35(26-14-8-5-9-15-26)30(31)25-20-18-23(2)19-21-25/h3-21,30H,1,22H2,2H3/t30-,31-/m1/s1
SMILES: C=C[C@H]1C[N+]2(CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)OC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])CC6=CC=CC=C6
InChI: InChI=1S/C32H31N4O5/c1-2-23-21-36(20-22-8-4-3-5-9-22)17-15-24(23)18-30(36)32(27-14-16-33-28-11-7-6-10-26(27)28)41-31-13-12-25(34(37)38)19-29(31)35(39)40/h2-14,16,19,23-24,30,32H,1,15,17-18,20-21H2/q+1/t23-,24-,30-,32+,36?/m0/s1
SMILES: CCC(CC)(CO)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI: InChI=1S/C27H38O10/c1-6-25(7-2,10-28)23(33)37-18-17-13(4)19(30)27(34)22-24(5)14(12(3)8-15(29)20(24)31)9-16(36-21(18)32)26(17,22)11-35-27/h8,13-14,16-20,22,28,30-31,34H,6-7,9-11H2,1-5H3/t13-,14+,16-,17-,18-,19-,20-,22-,24-,26+,27-/m1/s1
SMILES: C[C@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@@H]1C)C)C(=O)[O-]
InChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21-,22-,23-,24-,27-,28+,29-,30+/m0/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)OC
InChI: InChI=1S/C23H22N2O5/c1-29-16-10-11-19(20(13-16)30-2)24-21(26)14-6-5-7-15(12-14)25-22(27)17-8-3-4-9-18(17)23(25)28/h3-7,10-13,17-18H,8-9H2,1-2H3,(H,24,26)/t17-,18-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC(=O)OC)CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C22H32O3/c1-21-10-8-16(23)12-14(21)4-6-17-18-7-5-15(13-20(24)25-3)22(18,2)11-9-19(17)21/h12,15,17-19H,4-11,13H2,1-3H3/t15-,17+,18+,19+,21+,22-/m1/s1
SMILES: C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C18H21N5O5/c24-7-12-14(26)15(27)18(28-12)23-9-22-13-16(20-8-21-17(13)23)19-6-5-10-1-3-11(25)4-2-10/h1-4,8-9,12,14-15,18,24-27H,5-7H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
SMILES: CSCCC(C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI: InChI=1S/C15H21N7O5S/c1-28-3-2-6(16)13(24)21-7-9(23)14(27-10(7)15(25)26)22-5-20-8-11(17)18-4-19-12(8)22/h4-7,9-10,14,23H,2-3,16H2,1H3,(H,21,24)(H,25,26)(H2,17,18,19)/t6?,7-,9+,10-,14+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]4C=C[C@@H]([C@@H]3CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)O4
InChI: InChI=1S/C40H48O3Si2/c1-39(2,3)44(31-19-11-7-12-20-31,32-21-13-8-14-22-32)41-29-35-36(38-28-27-37(35)43-38)30-42-45(40(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-28,35-38H,29-30H2,1-6H3/t35-,36+,37+,38-
SMILES: CN([C@H]1CC(=NOC)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)OCC6=CC=CC=C6
InChI: InChI=1S/C41H55N3O8/c1-4-23-51-41-37(43(2)40(47)50-28-29-12-6-5-7-13-29)27-35(42-48-3)33-25-30(14-8-10-21-45)32(15-9-11-22-46)38(39(33)41)34-26-31(16-17-36(34)52-41)49-24-20-44-18-19-44/h4-7,12-13,16-17,25-26,30,32,37-39,45-46H,1,8-11,14-15,18-24,27-28H2,2-3H3/t30-,32+,37-,38+,39+,41+/m0/s1
SMILES: C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@@H]3[C@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)[C@@H]6[C@H]([C@@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI: InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@]3(CO3)[C@H](O2)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H28N2O5Si/c1-11-8-19(15(21)18-14(11)20)13-7-17(10-22-17)12(24-13)9-23-25(5,6)16(2,3)4/h8,12-13H,7,9-10H2,1-6H3,(H,18,20,21)/t12-,13-,17-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)[C@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)OC)C)C
InChI: InChI=1S/C47H76N2O12/c1-26(2)13-12-14-27(3)36-17-18-37-35-16-15-33-23-34(19-21-45(33,9)38(35)20-22-46(36,37)10)49-44(55)47(56-11)24-39(58-30(6)52)41(48-28(4)50)43(61-47)42(60-32(8)54)40(59-31(7)53)25-57-29(5)51/h26-27,33-43H,12-25H2,1-11H3,(H,48,50)(H,49,55)/t27-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,45+,46-,47-/m1/s1
SMILES: C(COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C(=O)O)C(=O)O
InChI: InChI=1S/C11H18O10/c12-3-5-6(13)7(14)8(15)11(21-5)20-2-1-4(9(16)17)10(18)19/h4-8,11-15H,1-3H2,(H,16,17)(H,18,19)/t5-,6-,7+,8-,11?/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C([C@@H](CC[C@]34C)O)S(=O)(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C33H50O3S/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(37(35,36)24-12-7-6-8-13-24)30(34)19-21-33(29,5)28(25)18-20-32(26,27)4/h6-8,12-13,22-23,25-28,30,34H,9-11,14-21H2,1-5H3/t23-,25+,26-,27+,28+,30-,32-,33-/m1/s1
SMILES: CN(C)C1=C(C=C(C=C1[N+](=O)[O-])N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC7=CC=CC=C76)O)Cl)CBr)Cl)[N+](=O)[O-]
InChI: InChI=1S/C33H26BrCl2N5O9/c1-37(2)27-21(40(47)48)11-16(12-22(27)41(49)50)39-28(43)19-9-8-18-20(24(19)29(39)44)13-32(35)30(45)38(14-34)31(46)33(32,36)26(18)25-17-6-4-3-5-15(17)7-10-23(25)42/h3-8,10-12,19-20,24,26,42H,9,13-14H2,1-2H3/t19-,20+,24-,26+,32+,33-/m0/s1
SMILES: CC1(C[C@@H]([C@@H]([C@@]23[C@H]1C=C[C@H]4[C@@H]2C(O[C@@H]4OC)OC3=O)OCOC)OCOC)C
InChI: InChI=1S/C20H30O8/c1-19(2)8-12(25-9-22-3)15(26-10-23-4)20-13(19)7-6-11-14(20)17(28-18(20)21)27-16(11)24-5/h6-7,11-17H,8-10H2,1-5H3/t11-,12-,13-,14+,15-,16-,17?,20+/m0/s1
SMILES: CN([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)OCC=C)OCC=C)CCCCO)CCCCO)S(=O)(=O)C6=CC=CC7=C6N=CC=C7
InChI: InChI=1S/C47H54N4O10S/c1-4-26-58-36-21-22-41-39(29-36)44-37(15-7-9-25-53)34(12-6-8-24-52)28-38-40(49-60-31-32-17-19-35(20-18-32)51(54)55)30-43(47(61-41,45(38)44)59-27-5-2)50(3)62(56,57)42-16-10-13-33-14-11-23-48-46(33)42/h4-5,10-11,13-14,16-23,28-29,34,37,43-45,52-53H,1-2,6-9,12,15,24-27,30-31H2,3H3/t34-,37+,43-,44+,45+,47+/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@@H]([C@@]2(C)CC(=O)O)C(C)(C)C(=O)OC)C)C=C
InChI: InChI=1S/C21H34O5/c1-8-19(4)11-9-15-20(5,13-16(22)23)14(10-12-21(15,6)26-19)18(2,3)17(24)25-7/h8,14-15H,1,9-13H2,2-7H3,(H,22,23)/t14-,15+,19+,20-,21+/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)C4=CC=CC=C4CNC(=O)C5=CC=CC=C5)CSC6=NN=CN6C
InChI: InChI=1S/C36H36N4O4S/c1-24-32(22-45-36-39-38-23-40(36)2)43-35(44-33(24)27-14-12-25(21-41)13-15-27)29-18-16-26(17-19-29)31-11-7-6-10-30(31)20-37-34(42)28-8-4-3-5-9-28/h3-19,23-24,32-33,35,41H,20-22H2,1-2H3,(H,37,42)/t24-,32+,33+,35+/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H]([C@@H]1O)[C@@]3(C=C[C@]24[C@H]5CC6=C7[C@]4([C@H]3OC7=C(C=C6)O)CCN5CC8CC8)OC
InChI: InChI=1S/C27H33NO4/c1-14-11-17-21(22(14)30)27(31-2)8-7-25(17)19-12-16-5-6-18(29)23-20(16)26(25,24(27)32-23)9-10-28(19)13-15-3-4-15/h5-8,14-15,17,19,21-22,24,29-30H,3-4,9-13H2,1-2H3/t14-,17-,19-,21-,22-,24-,25-,26+,27-/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C9H14IN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
SMILES: CN1CC[C@]23[C@@H]4C5=C(C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O)C7=C(N5)C=CC(=C7)C(=O)O
InChI: InChI=1S/C24H22N2O5/c1-26-7-6-23-18-11-3-5-16(27)20(18)31-21(23)19-14(10-24(23,30)17(26)9-11)13-8-12(22(28)29)2-4-15(13)25-19/h2-5,8,17,21,25,27,30H,6-7,9-10H2,1H3,(H,28,29)/t17-,21+,23+,24-/m1/s1
SMILES: CC1=C(C2=C(C=C1)[C@@H]3C=CC[C@@H]3[C@H](N2)C4=CC=C(C=C4)C(=O)[O-])C
InChI: InChI=1S/C21H21NO2/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(10-8-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/p-1/t16-,17+,20-/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)CCC(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C20H23N3O8/c24-10-13-17(27)18(28)19(31-13)23-9-8-14(22-20(23)29)21-15(25)6-7-16(26)30-11-12-4-2-1-3-5-12/h1-5,8-9,13,17-19,24,27-28H,6-7,10-11H2,(H,21,22,25,29)/t13-,17-,18+,19-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)[C@@H]5CCCN5C(=O)C(F)(F)F)CSC6=CC=CC=C6OC
InChI: InChI=1S/C40H41F3N2O6S/c1-25-34(24-52-35-14-4-3-13-33(35)49-2)50-38(51-36(25)28-17-15-26(23-46)16-18-28)31-11-6-10-30(21-31)29-9-5-8-27(20-29)22-44-37(47)32-12-7-19-45(32)39(48)40(41,42)43/h3-6,8-11,13-18,20-21,25,32,34,36,38,46H,7,12,19,22-24H2,1-2H3,(H,44,47)/t25-,32+,34+,36+,38+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C/[C@H](CCC3=CC=C(C=C3)Br)O[Si](C)(C)C(C)(C)C)CC(=O)O2
InChI: InChI=1S/C30H49BrO4Si2/c1-29(2,3)36(7,8)34-23(16-13-21-11-14-22(31)15-12-21)17-18-24-25-19-28(32)33-26(25)20-27(24)35-37(9,10)30(4,5)6/h11-12,14-15,17-18,23-27H,13,16,19-20H2,1-10H3/b18-17+/t23-,24+,25+,26-,27+/m0/s1
SMILES: CC(C)(C)C(=O)N[C@@H]1CCC[C@@]12CCC[C@H]2OC(=O)[C@H]3CC=C4CCCCC4C3
InChI: InChI=1S/C25H39NO3/c1-24(2,3)23(28)26-20-10-6-14-25(20)15-7-11-21(25)29-22(27)19-13-12-17-8-4-5-9-18(17)16-19/h12,18-21H,4-11,13-16H2,1-3H3,(H,26,28)/t18?,19-,20+,21+,25+/m0/s1
SMILES: CCN1C(=NN=C1S[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)C3=CC=CC=C3C
InChI: InChI=1S/C21H30N4OS/c1-5-25-19(17-12-8-6-10-14(17)2)23-24-21(25)27-16(4)20(26)22-18-13-9-7-11-15(18)3/h6,8,10,12,15-16,18H,5,7,9,11,13H2,1-4H3,(H,22,26)/t15-,16+,18+/m0/s1
SMILES: C1=CC=C(C=C1)C2=C([P@@]([P@](C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C40H30P2/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H/t41-,42-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OCCCCC2=CN(N=N2)CCCCCCCCN3C=C(N=N3)CCCCO[C@@H]4[C@H](C[C@H]([C@@H]([C@H]4O)O)N)N)O)O)N
InChI: InChI=1S/C32H60N10O6/c33-23-17-25(35)31(29(45)27(23)43)47-15-9-5-11-21-19-41(39-37-21)13-7-3-1-2-4-8-14-42-20-22(38-40-42)12-6-10-16-48-32-26(36)18-24(34)28(44)30(32)46/h19-20,23-32,43-46H,1-18,33-36H2/t23-,24-,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1
SMILES: COC(=O)C1C[C@@]23[C@@H](CCN(C2=O)S(=O)(=O)C4=CC=CC=C4)CC(=O)C[C@@H]3N1C(=O)C(F)(F)F
InChI: InChI=1S/C21H21F3N2O7S/c1-33-17(28)15-11-20-12(9-13(27)10-16(20)26(15)19(30)21(22,23)24)7-8-25(18(20)29)34(31,32)14-5-3-2-4-6-14/h2-6,12,15-16H,7-11H2,1H3/t12-,15?,16-,20-/m0/s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CN=C(C=C4)C5=NC=CS5)/CO2)C)C)C)(C)O
InChI: InChI=1S/C43H62FN5O11S/c1-12-32-43(9,54)37-25(4)33(47-27(6)50)23(2)18-41(7,56-22-29(21-55-37)48-57-20-28-13-14-30(46-19-28)38-45-15-16-61-38)36(26(5)35(52)42(8,44)40(53)59-32)60-39-34(51)31(49(10)11)17-24(3)58-39/h13-16,19,23-26,31-32,34,36-37,39,51,54H,12,17-18,20-22H2,1-11H3/b47-33?,48-29+/t23-,24-,25+,26+,31+,32-,34-,36-,37-,39+,41-,42+,43-/m1/s1
SMILES: CN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)O)O)CCCCO)CCCCO)C(=O)NCC6=CC7=CC=CC=C7N6
InChI: InChI=1S/C42H50N4O7/c1-46(41(50)43-25-30-21-29-14-5-6-16-35(29)44-30)38-24-36(45-52-26-27-11-3-2-4-12-27)33-22-28(13-7-9-19-47)32(15-8-10-20-48)39-34-23-31(49)17-18-37(34)53-42(38,51)40(33)39/h2-6,11-12,14,16-18,21-23,28,32,38-40,44,47-49,51H,7-10,13,15,19-20,24-26H2,1H3,(H,43,50)/t28-,32+,38-,39+,40+,42+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CCCCCC3
InChI: InChI=1S/C20H31N3O3S2/c1-16-8-4-5-9-18(16)22-19(24)15-27-20-11-10-17(14-21-20)28(25,26)23-12-6-2-3-7-13-23/h10-11,14,16,18H,2-9,12-13,15H2,1H3,(H,22,24)/t16-,18-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CCC2=CC=CC=C2)C(=O)ON3C(=O)CCC3=O)[C@@H](CCC4=CC=CC=C4)C(=O)ON5C(=O)CCC5=O)C
InChI: InChI=1S/C33H36N2O10/c1-33(2)42-29(23(15-13-21-9-5-3-6-10-21)31(40)44-34-25(36)17-18-26(34)37)30(43-33)24(16-14-22-11-7-4-8-12-22)32(41)45-35-27(38)19-20-28(35)39/h3-12,23-24,29-30H,13-20H2,1-2H3/t23-,24-,29+,30+/m1/s1
SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@@]([C@H]1CC=O)(CCCC2(C)C)C)C
InChI: InChI=1S/C18H30O3/c1-13(20)21-18(5)11-7-14-16(2,3)9-6-10-17(14,4)15(18)8-12-19/h12,14-15H,6-11H2,1-5H3/t14-,15+,17-,18+/m0/s1
SMILES: C1C[C@@H]2CN(C[C@@]2(C1)CN)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)F)F)F
InChI: InChI=1S/C24H21F4N3O3/c25-13-3-4-18(16(26)6-13)31-9-15(23(33)34)22(32)14-7-17(27)21(19(28)20(14)31)30-8-12-2-1-5-24(12,10-29)11-30/h3-4,6-7,9,12H,1-2,5,8,10-11,29H2,(H,33,34)/t12-,24-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)NC(=O)C4=CC(=C(C=C4)OCCCCC#N)Cl)COC(=O)C5=CC=CC=C5)O)O)OC(O1)C6=CC=CC=C6
InChI: InChI=1S/C38H41ClN2O13/c39-24-18-23(14-15-25(24)48-17-9-3-8-16-40)34(46)41-35-30(44)28(42)32(26(51-35)19-49-36(47)21-10-4-1-5-11-21)54-38-31(45)29(43)33-27(52-38)20-50-37(53-33)22-12-6-2-7-13-22/h1-2,4-7,10-15,18,26-33,35,37-38,42-45H,3,8-9,17,19-20H2,(H,41,46)/t26-,27-,28-,29-,30-,31-,32-,33-,35-,37?,38-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4F)[C@@](N2)(C)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-12-8-10-13(11-9-12)18-16-17(22(2,24-18)21(28)29-3)20(27)25(19(16)26)15-7-5-4-6-14(15)23/h4-11,16-18,24H,1-3H3/t16-,17+,18-,22+/m1/s1
SMILES: [13CH2]=C[C@H]1[13C@@H](O[13CH]=C2C1[13CH2]CO[13C]2=O)O[13C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)[13CH2]O)O)O)OC(=O)[13C]4=C([13CH]=C([13CH]=C4O)O)C5=[13CH]C(=CC=[13CH]5)O
InChI: InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17?,21-,23-,24+,25-,28+,29+/m1/s1/i1+1,4+1,6+1,8+1,9+1,10+1,11+1,12+1,22+1,26+1,28+1,29+1
SMILES: C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@@]5(CC[C@@H](C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
InChI: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23-,26-,27+,28-,29+,30+/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)CC(=O)OC
InChI: InChI=1S/C21H28O4/c1-21-11-13(10-19(24)25-2)20-15-6-4-14(22)9-12(15)3-5-16(20)17(21)7-8-18(21)23/h4,6,9,13,16-18,20,22-23H,3,5,7-8,10-11H2,1-2H3/t13-,16-,17-,18-,20+,21-/m0/s1
SMILES: CCC[C@@H]1[C@H]([NH2+][C@@H](CC1=O)C2=CC=CO2)C3=CC=CO3
InChI: InChI=1S/C16H19NO3/c1-2-5-11-13(18)10-12(14-6-3-8-19-14)17-16(11)15-7-4-9-20-15/h3-4,6-9,11-12,16-17H,2,5,10H2,1H3/p+1/t11-,12-,16-/m0/s1
SMILES: C[C@]1([C@@H](N(C(=O)N(C1=O)C)C)O[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C7H10N4O7/c1-7(10(14)15)4(12)8(2)6(13)9(3)5(7)18-11(16)17/h5H,1-3H3/t5-,7-/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N=C(NC2=C1)NC3=NC4=CC=CC=C4O3)C5=CC=CC=C5Cl)C
InChI: InChI=1S/C23H21ClN4O2/c1-23(2)11-16-19(17(29)12-23)20(13-7-3-4-8-14(13)24)27-21(25-16)28-22-26-15-9-5-6-10-18(15)30-22/h3-11,19-20H,12H2,1-2H3,(H2,25,26,27,28)/t19-,20-/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)C4=CC=CC(=C4)CN)CSC5=NC=CN5C
InChI: InChI=1S/C30H33N3O3S/c1-20-27(19-37-30-32-14-15-33(30)2)35-29(36-28(20)24-8-6-21(18-34)7-9-24)25-12-10-23(11-13-25)26-5-3-4-22(16-26)17-31/h3-16,20,27-29,34H,17-19,31H2,1-2H3/t20-,27+,28+,29+/m1/s1
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)N2[C@H]3CCN(C[C@H]3C4=C2C=CC(=C4)C)C
InChI: InChI=1S/C21H26N2O3S/c1-4-26-16-6-8-17(9-7-16)27(24,25)23-20-10-5-15(2)13-18(20)19-14-22(3)12-11-21(19)23/h5-10,13,19,21H,4,11-12,14H2,1-3H3/t19-,21-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)SC2=NN=C(O2)C3=C(OC=C3)C
InChI: InChI=1S/C18H25N3O3S/c1-10-6-5-7-15(11(10)2)19-16(22)13(4)25-18-21-20-17(24-18)14-8-9-23-12(14)3/h8-11,13,15H,5-7H2,1-4H3,(H,19,22)/t10-,11+,13+,15+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CCOC3=CC(=CC(=C3)C)C
InChI: InChI=1S/C19H26N2O3/c1-13-10-14(2)12-16(11-13)24-9-8-21-17(22)19(20-18(21)23)7-5-4-6-15(19)3/h10-12,15H,4-9H2,1-3H3,(H,20,23)/t15-,19+/m1/s1
SMILES: CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C
InChI: InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
SMILES: CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)N[C@H]1CC2([C@@H]([C@H](C(=O)[C@H]([C@H]2O)Cl)Cl)O)O[C@H]1OC
InChI: InChI=1S/C24H37Cl2NO6/c1-5-6-7-8-9-14(2)12-15(3)10-11-17(28)27-16-13-24(33-23(16)32-4)21(30)18(25)20(29)19(26)22(24)31/h10-12,14,16,18-19,21-23,30-31H,5-9,13H2,1-4H3,(H,27,28)/b11-10+,15-12+/t14-,16+,18-,19+,21-,22-,23-,24?/m1/s1
SMILES: [2H]C1=C[C@]([C@H](O[C@H]1N2C=CC(=NC2=O)N)C(=O)O)([2H])N
InChI: InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)/t5-,7+,8-/m0/s1/i2D,5D
SMILES: C[C@@]12CCC[C@@]([C@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O
InChI: InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m0/s1
SMILES: B1(O[C@@H]2C[C@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C4=CN=CC(=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H42BN3O5/c1-18(2)12-26(32-39-25-15-23-14-24(30(23,4)5)31(25,6)40-32)34-29(38)27(19(3)36)35-28(37)22-13-21(16-33-17-22)20-10-8-7-9-11-20/h7-11,13,16-19,23-27,36H,12,14-15H2,1-6H3,(H,34,38)(H,35,37)/t19-,23-,24+,25-,26+,27+,31+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCC[C@@]3(CCN2CC#N)O
InChI: InChI=1S/C18H24N2O2/c1-22-15-7-5-14(6-8-15)17-16-4-2-3-9-18(16,21)10-12-20(17)13-11-19/h5-8,16-17,21H,2-4,9-10,12-13H2,1H3/t16-,17+,18-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2SC[C@@H](CCC#N)C#N
InChI: InChI=1S/C22H26N4OS/c1-15-7-5-11-20(16(15)2)26-21(27)18-9-3-4-10-19(18)25-22(26)28-14-17(13-24)8-6-12-23/h3-4,9-10,15-17,20H,5-8,11,14H2,1-2H3/t15-,16+,17-,20+/m0/s1
SMILES: CC(=O)OCC1=C(C2[C@@H]([C@@H](C2=O)NC(=O)C3=CC4=C(C=CC(=C4)Cl)OC3=O)S(=O)(=O)C1)C(=O)O
InChI: InChI=1S/C21H16ClNO10S/c1-8(24)32-6-10-7-34(30,31)18-15(14(10)20(27)28)17(25)16(18)23-19(26)12-5-9-4-11(22)2-3-13(9)33-21(12)29/h2-5,15-16,18H,6-7H2,1H3,(H,23,26)(H,27,28)/t15?,16-,18+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC=CC=C3C=N2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H20N2O7/c1-10(21)24-9-15-16(25-11(2)22)17(26-12(3)23)18(27-15)20-14-7-5-4-6-13(14)8-19-20/h4-8,15-18H,9H2,1-3H3/t15-,16-,17-,18-/m1/s1
SMILES: CC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=N3)NC(=O)OCC4=CC=CC=N4
InChI: InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-14-8-10-16-36-25)32(42)38-19-28-31(48-28)27(18-24-12-6-5-7-13-24)39-33(43)30(23(3)4)41-35(45)47-21-26-15-9-11-17-37-26/h5-17,22-23,27-31H,18-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30-,31+/m0/s1
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@H]4CC([C@@H](N4C3=O)C(=O)O)(C)C
InChI: InChI=1S/C24H29N5O8/c1-4-27-9-10-28(21(34)20(27)33)23(37)26-15(12-5-7-13(30)8-6-12)18(31)25-16-14-11-24(2,3)17(22(35)36)29(14)19(16)32/h5-8,14-17,30H,4,9-11H2,1-3H3,(H,25,31)(H,26,37)(H,35,36)/t14-,15-,16+,17+/m1/s1
SMILES: C1=CC=C2C(=C1)[C@]3([C@H]4[C@@H]([C@@H](N3)CCC(=O)N)C(=O)N(C4=O)C5=CC(=C(C=C5)Cl)Cl)C(=O)N2
InChI: InChI=1S/C22H18Cl2N4O4/c23-12-6-5-10(9-13(12)24)28-19(30)17-15(7-8-16(25)29)27-22(18(17)20(28)31)11-3-1-2-4-14(11)26-21(22)32/h1-6,9,15,17-18,27H,7-8H2,(H2,25,29)(H,26,32)/t15-,17+,18-,22-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OCC(=O)OC)C)C
InChI: InChI=1S/C30H52O3/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-22-18-23(33-19-28(31)32-6)14-16-29(22,4)27(24)15-17-30(25,26)5/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,29+,30-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CN[C@H]1CCC2SCCS2)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H25NO4S2/c1-2-22-19(21)18-13(12-3-5-15-16(9-12)24-11-23-15)10-20-14(18)4-6-17-25-7-8-26-17/h3,5,9,13-14,17-18,20H,2,4,6-8,10-11H2,1H3/t13-,14+,18-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCC4=CC=CC=C4)CCC5=CC(=C(C=C35)Br)OCC6=CC=CC=C6
InChI: InChI=1S/C32H35BrO2/c1-32-17-16-25-26(28(32)14-15-31(32)35-21-23-10-6-3-7-11-23)13-12-24-18-30(29(33)19-27(24)25)34-20-22-8-4-2-5-9-22/h2-11,18-19,25-26,28,31H,12-17,20-21H2,1H3/t25-,26+,28-,31-,32-/m0/s1
SMILES: CCCOC(=O)CC[C@H]1[C@@H](C2=CC3=C(C(=C(N3)C=C4[C@@H]([C@H](C(=N4)C=C5C(=C6C(=O)CC(=C6N5)C1=N2)C)CC)C)C(=O)C)C)C
InChI: InChI=1S/C36H42N4O4/c1-8-12-44-32(43)11-10-23-18(4)26-14-27-19(5)33(21(7)41)30(38-27)16-25-17(3)22(9-2)29(37-25)15-28-20(6)34-31(42)13-24(35(23)39-26)36(34)40-28/h14-18,22-23,38,40H,8-13H2,1-7H3/t17-,18+,22-,23+/m1/s1
SMILES: C[C@@H]1[C@H]([C@H](OC2=C1C(=C(C=C2)O)F)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC(=CC=C5)O
InChI: InChI=1S/C29H32FNO4/c1-19-26(21-6-5-7-22(32)18-21)29(35-25-13-12-24(33)28(30)27(19)25)20-8-10-23(11-9-20)34-17-16-31-14-3-2-4-15-31/h5-13,18-19,26,29,32-33H,2-4,14-17H2,1H3/t19-,26+,29-/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)C3(C4=CC=CC=C4C2C5=CC=CC=C53)[C@@H]6N([C@H](CO6)CC7=CC=CC=C7)CC8=CC=CC=C8
InChI: InChI=1S/C36H32N2O3/c1-37-33(39)31-30-26-16-8-10-18-28(26)36(32(31)34(37)40,29-19-11-9-17-27(29)30)35-38(21-24-14-6-3-7-15-24)25(22-41-35)20-23-12-4-2-5-13-23/h2-19,25,30-32,35H,20-22H2,1H3/t25-,30?,31-,32+,35+,36?/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)ON2C5=CC=CC=C5
InChI: InChI=1S/C25H22N2O4/c1-16-8-10-17(11-9-16)22-21-23(31-27(22)19-6-4-3-5-7-19)25(29)26(24(21)28)18-12-14-20(30-2)15-13-18/h3-15,21-23H,1-2H3/t21-,22-,23+/m0/s1
SMILES: CC(C)(C)C(=O)COC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C21H23NO5/c1-21(2,3)17(23)12-27-20(26)13-8-10-14(11-9-13)22-18(24)15-6-4-5-7-16(15)19(22)25/h4-5,8-11,15-16H,6-7,12H2,1-3H3/t15-,16-/m1/s1
SMILES: CCOC(C#CC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)O)OCC
InChI: InChI=1S/C19H29N4O15P3/c1-4-33-13(34-5-2)7-6-11-8-23(17-14(11)16(20)21-10-22-17)18-19(3,25)15(24)12(36-18)9-35-40(29,30)38-41(31,32)37-39(26,27)28/h8,10,12-13,15,18,24-25H,4-5,9H2,1-3H3,(H,29,30)(H,31,32)(H2,20,21,22)(H2,26,27,28)/t12-,15-,18-,19-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=C(C=C5OC)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7
InChI: InChI=1S/C38H30N2O8/c1-18-14-27(41)32-25(35(18)43)17-24-22(33(32)34-28(42)15-21(46-2)16-30(34)47-3)12-13-23-31(24)38(45)40(37(23)44)20-10-8-19(9-11-20)36-39-26-6-4-5-7-29(26)48-36/h4-12,14-16,23-24,31,33,42H,13,17H2,1-3H3/t23-,24+,31-,33-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@@H](C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)/C=C\C3=CC=CC=C3)OC
InChI: InChI=1S/C26H29N3O4/c1-32-23-14-13-19(16-24(23)33-2)22(17-27)29-26(31)20-10-6-7-11-21(20)28-25(30)15-12-18-8-4-3-5-9-18/h3-5,8-9,12-16,20-22H,6-7,10-11H2,1-2H3,(H,28,30)(H,29,31)/b15-12-/t20-,21+,22-/m1/s1
SMILES: C1CN2CCC1[C@H]([C@H]2CC3=CN=CC=C3)NC(=O)/C=C/C4=CC5=CC=CC=C5C=C4
InChI: InChI=1S/C26H27N3O/c30-25(10-8-19-7-9-21-5-1-2-6-23(21)16-19)28-26-22-11-14-29(15-12-22)24(26)17-20-4-3-13-27-18-20/h1-10,13,16,18,22,24,26H,11-12,14-15,17H2,(H,28,30)/b10-8+/t24-,26-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC#N)/C3=CSC(=N3)N)C(=O)O)CSC4=NC(=NC(=C4)N)N
InChI: InChI=1S/C19H18N10O5S3/c20-1-2-34-28-11(8-6-37-19(23)24-8)14(30)27-12-15(31)29-13(17(32)33)7(5-36-16(12)29)4-35-10-3-9(21)25-18(22)26-10/h3,6,12,16H,2,4-5H2,(H2,23,24)(H,27,30)(H,32,33)(H4,21,22,25,26)/b28-11-/t12-,16-/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@@H]3[C@](C4=C([N+]3(C2)[O-])C=C(C=C4OCC5=CC=CC=C5)C(=O)OC)(COC(=O)OCC6=CC=CC=C6)C=O
InChI: InChI=1S/C35H36N2O10/c1-34(2,3)47-32(40)36-25-17-37(42)26-15-24(31(39)43-4)16-27(44-18-22-11-7-5-8-12-22)28(26)35(20-38,30(37)29(25)36)21-46-33(41)45-19-23-13-9-6-10-14-23/h5-16,20,25,29-30H,17-19,21H2,1-4H3/t25-,29-,30+,35-,36?,37?/m0/s1
SMILES: COC(=O)CCC=C=CC[C@@H]1[C@H](CCC1=O)/C=C/[C@H](COC2=CC=CC=C2)O
InChI: InChI=1S/C23H28O5/c1-27-23(26)12-8-3-2-7-11-21-18(14-16-22(21)25)13-15-19(24)17-28-20-9-5-4-6-10-20/h3-7,9-10,13,15,18-19,21,24H,8,11-12,14,16-17H2,1H3/b15-13+/t2?,18-,19+,21+/m0/s1
SMILES: CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)C)O)O)C
InChI: InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11+,14-13+/t20-,21-,22-,24+,25-,27+,29+,30+/m1/s1