EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3Cl)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H14Cl2N2O2/c19-11-8-15-13-2-1-3-14(13)17(21-18(15)16(20)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,17,21H,3H2/t13-,14-,17+/m0/s1
SMILES: CCC#CCC(C)(C)[C@@H](C#C[C@@H]1[C@H]2CCC(=C[C@H]2C[C@H]1O)CCOCC(=O)O)O
InChI: InChI=1S/C24H34O5/c1-4-5-6-12-24(2,3)22(26)10-9-20-19-8-7-17(11-13-29-16-23(27)28)14-18(19)15-21(20)25/h14,18-22,25-26H,4,7-8,11-13,15-16H2,1-3H3,(H,27,28)/t18-,19-,20+,21+,22+/m0/s1
SMILES: COC(=O)C1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)C
InChI: InChI=1S/C11H16N4O6S/c1-19-11(16)6-3-15(14-12-6)8-5-21-9-7(4-20-10(8)9)13-22(2,17)18/h3,7-10,13H,4-5H2,1-2H3/t7-,8-,9+,10+/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)C[C@H]([C@@H]5C(=O)C)C6=C(C=CC(=C6)OC)OC)C)C)O)O)O
InChI: InChI=1S/C35H50O8/c1-18(36)29-25(24-16-21(40-5)8-10-28(24)41-6)17-27-23-9-7-20-15-22(43-33-32(39)31(38)30(37)19(2)42-33)11-13-34(20,3)26(23)12-14-35(27,29)4/h7-8,10,16,19,22-23,25-27,29-33,37-39H,9,11-15,17H2,1-6H3/t19-,22-,23+,25-,26-,27-,29-,30+,31+,32-,33+,34-,35-/m0/s1
SMILES: CC(=C)CC(=O)[C@H]1C[C@@H]([C@@H]2[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)O2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h16,18-21H,1,13-14H2,2-12H3/t16-,18+,19-,20-,21+/m1/s1
SMILES: C[C@@H]1C2=NC(=CS2)/C=C\C=C\[C@@H]([C@@H](/C=C(/CC[C@@]3(CC(=O)N1)[C@@](C(=O)CS3)(C)O)\C)OCOC)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C33H42N2O7S2/c1-22-14-15-33(32(3,38)29(36)20-44-33)17-30(37)34-23(2)31-35-25(19-43-31)8-6-7-9-27(28(16-22)42-21-39-4)41-18-24-10-12-26(40-5)13-11-24/h6-13,16,19,23,27-28,38H,14-15,17-18,20-21H2,1-5H3,(H,34,37)/b8-6-,9-7+,22-16+/t23-,27+,28-,32+,33-/m1/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C12H23NO9/c14-2-4-7(16)8(17)5(1-13-4)21-12-11(20)10(19)9(18)6(3-15)22-12/h4-20H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-/m1/s1
SMILES: CC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO
InChI: InChI=1S/C20H27IN2O6/c1-13(25)23(8-10-28-2)16-11-14(20(27)22-7-9-24)12-18(19(16)26)29-17-6-4-3-5-15(17)21/h3-6,12,16,18-19,24,26H,7-11H2,1-2H3,(H,22,27)/t16-,18+,19+/m1/s1
SMILES: C1C[C@@H]2[C@@H]3[C@H](C[C@@H]4[C@H]3[C@H]1O[C@H]4O)C(=O)O2
InChI: InChI=1S/C11H14O4/c12-10-4-3-5-9-7(15-11(5)13)2-1-6(14-10)8(4)9/h4-10,12H,1-3H2/t4-,5+,6+,7-,8+,9+,10-/m1/s1
SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CC[C@@H]([C@]7(O6)C(=O)OC)O)O)O
InChI: InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)26(37)23-24(35)13-5-6-30(23,28(14)39)10-12-9-17-21(25(36)19(12)13)27(38)22-15(32)3-4-18(34)31(22,42-17)29(40)41-2/h5-9,13,18,33-34,36-38H,3-4,10H2,1-2H3/t13-,18+,30+,31-/m1/s1
SMILES: CC1=CC=C(C=C1)NC(=O)N[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)N[C@@H](CC3=CC=C(C=C3)OC)C(=O)N)O
InChI: InChI=1S/C25H32N4O7/c1-14-3-7-16(8-4-14)27-24(34)29-19-12-25(35,13-20(30)21(19)31)23(33)28-18(22(26)32)11-15-5-9-17(36-2)10-6-15/h3-10,18-21,30-31,35H,11-13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t18-,19-,20+,21+,25-/m0/s1
SMILES: C1CCCC2=C(CC1)C(=C(S2)NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)C(=O)N
InChI: InChI=1S/C19H24N2O4S/c20-16(22)15-13-9-3-1-2-4-10-14(13)26-18(15)21-17(23)11-7-5-6-8-12(11)19(24)25/h5-6,11-12H,1-4,7-10H2,(H2,20,22)(H,21,23)(H,24,25)/t11-,12-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]([C@@H]2[C@H]([C@]1(CO)O)NC(=O)O2)O
InChI: InChI=1S/C13H25NO6Si/c1-12(2,3)21(4,5)20-10-7(16)8-9(13(10,18)6-15)14-11(17)19-8/h7-10,15-16,18H,6H2,1-5H3,(H,14,17)/t7-,8-,9-,10+,13+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1
SMILES: CC(=O)OC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)[C@@H](O2)[C@H](CC5)O)O)C=C1
InChI: InChI=1S/C22H27NO5/c1-12(24)27-16-5-4-14-10-17-22(26)7-6-15(25)20-21(22,18(14)19(16)28-20)8-9-23(17)11-13-2-3-13/h4-5,13,15,17,20,25-26H,2-3,6-11H2,1H3/t15-,17?,20-,21?,22?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC3=C(S2)CCC3
InChI: InChI=1S/C18H25NO3S/c1-11-5-3-7-14(12(11)2)19-17(20)10-22-18(21)16-9-13-6-4-8-15(13)23-16/h9,11-12,14H,3-8,10H2,1-2H3,(H,19,20)/t11-,12-,14+/m1/s1
SMILES: CC[C@@H](C1=CC=CC=C1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C17H24N2O7/c1-2-10(9-6-4-3-5-7-9)15(24)18-17(25)19-16-14(23)13(22)12(21)11(8-20)26-16/h3-7,10-14,16,20-23H,2,8H2,1H3,(H2,18,19,24,25)/t10-,11+,12+,13-,14+,16+/m0/s1
SMILES: C[C@H]([C@H](C(=O)OC)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)O[C@@]4([C@@H]([C@H]([C@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)C=C
InChI: InChI=1S/C56H57NO10/c1-4-56(66-39(2)50(54(58)60-3)57-55(59)65-37-48-46-31-19-17-29-44(46)45-30-18-20-32-47(45)48)53(64-36-43-27-15-8-16-28-43)52(63-35-42-25-13-7-14-26-42)51(62-34-41-23-11-6-12-24-41)49(67-56)38-61-33-40-21-9-5-10-22-40/h4-32,39,48-53H,1,33-38H2,2-3H3,(H,57,59)/t39-,49-,50-,51+,52+,53-,56+/m1/s1
SMILES: COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O
InChI: InChI=1S/C13H19N5O5/c1-21-2-3-22-10-9(20)7(4-19)23-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/t7-,9-,10-,13-/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)CN6C=NC7=CC=CC=C76
InChI: InChI=1S/C40H37N3O4/c1-27-37(24-43-26-42-35-13-7-8-14-36(35)43)46-40(47-38(27)30-17-15-28(25-44)16-18-30)32-21-19-29(20-22-32)34-12-6-5-11-33(34)23-41-39(45)31-9-3-2-4-10-31/h2-22,26-27,37-38,40,44H,23-25H2,1H3,(H,41,45)/t27-,37+,38+,40+/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@@H]2[C@@H](N=CN2)C3=C(C=C(C=C3)OC)Cl)Cl
InChI: InChI=1S/C17H16Cl2N2O2/c1-22-10-3-5-12(14(18)7-10)16-17(21-9-20-16)13-6-4-11(23-2)8-15(13)19/h3-9,16-17H,1-2H3,(H,20,21)/t16-,17+
SMILES: CC(=O)O[C@H]1CC2=C([C@H]3[C@@H]1OC(O3)(C)C)OC(=O)C4=C(C5=C(C=C24)OCO5)OC
InChI: InChI=1S/C20H20O9/c1-8(21)26-12-6-10-9-5-11-15(25-7-24-11)17(23-4)13(9)19(22)27-14(10)18-16(12)28-20(2,3)29-18/h5,12,16,18H,6-7H2,1-4H3/t12-,16+,18-/m0/s1
SMILES: C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC(=O)C=C2C(F)(F)F
InChI: InChI=1S/C16H13F3O9/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25/h1-4,10-13,15,21-23H,(H,24,25)/t10-,11-,12+,13-,15+/m0/s1
SMILES: CCC1=CC=CC(=C1NC(=O)COC(=O)C[C@@H]2[C@@H]([C@@H](CC2=O)C)C[N+](=O)[O-])C
InChI: InChI=1S/C20H26N2O6/c1-4-14-7-5-6-12(2)20(14)21-18(24)11-28-19(25)9-15-16(10-22(26)27)13(3)8-17(15)23/h5-7,13,15-16H,4,8-11H2,1-3H3,(H,21,24)/t13-,15-,16-/m1/s1
SMILES: CC1=NN=C(O1)[C@H]([C@@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)OC(O4)(C)C)OC(O3)(C)C)NC(=O)C
InChI: InChI=1S/C17H25N3O7/c1-7(21)18-9(14-20-19-8(2)22-14)10-11-12(25-16(3,4)24-11)13-15(23-10)27-17(5,6)26-13/h9-13,15H,1-6H3,(H,18,21)/t9-,10+,11-,12-,13+,15+/m0/s1
SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1[C@@H]([C@@H](O[C@@H](O1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C4=CC=C(C=C4)CO)C
InChI: InChI=1S/C41H60N2O5S/c1-4-6-8-10-12-17-29-43(30-18-13-11-9-7-5-2)31-39-33(3)40(35-23-21-34(32-44)22-24-35)48-41(47-39)36-25-27-37(28-26-36)42-49(45,46)38-19-15-14-16-20-38/h14-16,19-28,33,39-42,44H,4-13,17-18,29-32H2,1-3H3/t33-,39+,40+,41+/m0/s1
SMILES: C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)C(F)(F)F
InChI: InChI=1S/C23H29F3O3/c1-20-9-7-17(27)19(23(24,25)26)16(20)4-3-13-14(20)5-10-21(2)15(13)6-11-22(21)12-8-18(28)29-22/h13-15H,3-12H2,1-2H3/t13-,14+,15+,20-,21+,22-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]23[C@@H]4CC[C@@]5(C[C@@]4([C@H]([C@@H]2[C@@]1(C(=O)O3)C)C(=O)OC)C(=O)C5(C)C)OC(=O)C
InChI: InChI=1S/C25H32O9/c1-12(26)32-15-8-10-25-14-7-9-23(33-13(2)27)11-24(14,19(29)21(23,3)4)16(18(28)31-6)17(25)22(15,5)20(30)34-25/h14-17H,7-11H2,1-6H3/t14-,15+,16-,17-,22-,23+,24-,25-/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=C5)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)I
InChI: InChI=1S/C30H24INO6/c1-14-11-23(34)27-22(28(14)35)13-21-18(25(27)19-8-7-17(33)12-24(19)38-2)9-10-20-26(21)30(37)32(29(20)36)16-5-3-15(31)4-6-16/h3-9,11-12,20-21,25-26,33H,10,13H2,1-2H3/t20-,21+,25+,26-/m0/s1
SMILES: CC(=O)O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@]2(C=C)O)C3=C4C=C(C=CC4=NC=C3)OC
InChI: InChI=1S/C22H26N2O4/c1-4-22(26)13-24-10-8-15(22)11-20(24)21(28-14(2)25)17-7-9-23-19-6-5-16(27-3)12-18(17)19/h4-7,9,12,15,20-21,26H,1,8,10-11,13H2,2-3H3/t15-,20-,21+,22+/m0/s1
SMILES: CCN1C(=O)[C@H]2[C@H](C1=O)[C@](N[C@H]2C3=CC=CC=C3C)(CO)C(=O)OC
InChI: InChI=1S/C18H22N2O5/c1-4-20-15(22)12-13(16(20)23)18(9-21,17(24)25-3)19-14(12)11-8-6-5-7-10(11)2/h5-8,12-14,19,21H,4,9H2,1-3H3/t12-,13+,14-,18+/m0/s1
SMILES: C[C@]12C[C@H](C3=C([C@@H]1CCC2=O)C(=O)C4=C5[C@@]3([C@H](OC(=O)C5=CO4)COC)C)OC(=O)CC6=CC=CC=C6
InChI: InChI=1S/C29H28O8/c1-28-12-18(36-21(31)11-15-7-5-4-6-8-15)24-22(17(28)9-10-19(28)30)25(32)26-23-16(13-35-26)27(33)37-20(14-34-3)29(23,24)2/h4-8,13,17-18,20H,9-12,14H2,1-3H3/t17-,18+,20+,28-,29-/m0/s1
SMILES: COCCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCC=C)O)O)OCC2=CC=CC=C2
InChI: InChI=1S/C20H29NO6/c1-3-10-26-17-13-20(12-16(22)18(17)23,19(24)21-9-11-25-2)27-14-15-7-5-4-6-8-15/h3-8,16-18,22-23H,1,9-14H2,2H3,(H,21,24)/t16-,17+,18-,20+/m1/s1
SMILES: C1C[C@@H]([C@H]([C@@H]([C@@H]1C2=CC3=C(C=C2)OCO3)O)O)O
InChI: InChI=1S/C13H16O5/c14-9-3-2-8(12(15)13(9)16)7-1-4-10-11(5-7)18-6-17-10/h1,4-5,8-9,12-16H,2-3,6H2/t8-,9-,12+,13+/m0/s1
SMILES: C1[C@H]([C@H](CS1(=O)=O)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C16H16O6S3/c17-23(18)11-15(24(19,20)13-7-3-1-4-8-13)16(12-23)25(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+
SMILES: CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI: InChI=1S/C35H40O11/c1-17-16-20(36)41-22-18(17)10-11-19-21(22)23(42-27(39)34-14-12-32(8,25(37)45-34)30(34,4)5)24(29(2,3)44-19)43-28(40)35-15-13-33(9,26(38)46-35)31(35,6)7/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
SMILES: C1[C@H]2C[C@H]([C@@H]1C=C2)CNS(=O)(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10+,11-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)/C(=C/2\CC[C@@]3(CCC[C@H]([C@H]3C2)O)C)/[N+]#[C-]
InChI: InChI=1S/C20H25NO3S/c1-14-6-8-16(9-7-14)25(23,24)19(21-3)15-10-12-20(2)11-4-5-18(22)17(20)13-15/h6-9,17-18,22H,4-5,10-13H2,1-2H3/b19-15+/t17-,18-,20+/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N4CCCN4[C@@H]3C2=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C21H20ClN3O3/c1-28-16-9-7-15(8-10-16)25-20(26)17-18(13-3-5-14(22)6-4-13)23-11-2-12-24(23)19(17)21(25)27/h3-10,17-19H,2,11-12H2,1H3/t17-,18+,19-/m0/s1
SMILES: CC1=CC=C(O1)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@@H](C(S3)(C)C)C(=O)[O-]
InChI: InChI=1S/C14H16N2O5S/c1-6-4-5-7(21-6)10(17)15-8-11(18)16-9(13(19)20)14(2,3)22-12(8)16/h4-5,8-9,12H,1-3H3,(H,15,17)(H,19,20)/p-1/t8-,9-,12-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H24O4/c1-15-7-9-16(10-8-15)20(25)14-28-24(27)22-19-12-11-18(13-19)21(22)23(26)17-5-3-2-4-6-17/h2-10,18-19,21-22H,11-14H2,1H3/t18-,19+,21+,22+/m1/s1
SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@@H]([C@@H]1CO)F)OC2CCCCO2
InChI: InChI=1S/C21H35FO5/c1-15(2)26-20(24)10-6-4-3-5-9-16-17(14-23)18(22)13-19(16)27-21-11-7-8-12-25-21/h3,5,15-19,21,23H,4,6-14H2,1-2H3/b5-3-/t16-,17-,18+,19+,21?/m1/s1
SMILES: C[C@]1\2CC[C@H]3[C@H]([C@@H]1CC/C2=N/OCC4=CC(=CC=C4)[N+](=O)[O-])CCC5=CC(=C(C=C35)OC)O
InChI: InChI=1S/C26H30N2O5/c1-26-11-10-19-20(7-6-17-13-23(29)24(32-2)14-21(17)19)22(26)8-9-25(26)27-33-15-16-4-3-5-18(12-16)28(30)31/h3-5,12-14,19-20,22,29H,6-11,15H2,1-2H3/b27-25-/t19-,20+,22-,26-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)O)O
InChI: InChI=1S/C6H14O12P2/c7-1-2-3(8)4(9)5(10)6(16-2)17-20(14,15)18-19(11,12)13/h2-10H,1H2,(H,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](C1(C)C)[C@H](C[Si](C)(C)C)[S@@](=O)C2=CC=C(C=C2)C
InChI: InChI=1S/C20H32O3SSi/c1-8-23-19(21)18-17(20(18,3)4)16(13-25(5,6)7)24(22)15-11-9-14(2)10-12-15/h9-12,16-18H,8,13H2,1-7H3/t16-,17+,18-,24-/m0/s1
SMILES: COC1=CC=CC=C1CN2C(=O)[C@H]3[C@H](N[C@]4([C@H]3C2=O)C5=C(C=CC(=C5)Cl)NC4=O)CCC(=O)N
InChI: InChI=1S/C24H23ClN4O5/c1-34-17-5-3-2-4-12(17)11-29-21(31)19-16(8-9-18(26)30)28-24(20(19)22(29)32)14-10-13(25)6-7-15(14)27-23(24)33/h2-7,10,16,19-20,28H,8-9,11H2,1H3,(H2,26,30)(H,27,33)/t16-,19+,20-,24+/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C(=CC=C8)OC)O)C(=O)N(C7=O)C9=CC=C(C=C9)Br)C
InChI: InChI=1S/C41H34BrClN4O6S/c1-19-26-16-21(43)10-15-31(26)54-36(19)29-18-32(45(3)44-29)47-38(50)28-17-27-23(34(41(28,2)40(47)52)25-6-5-7-30(53-4)35(25)48)13-14-24-33(27)39(51)46(37(24)49)22-11-8-20(42)9-12-22/h5-13,15-16,18,24,27-28,33-34,48H,14,17H2,1-4H3/t24-,27+,28-,33-,34+,41+/m0/s1
SMILES: COC1=CC=C(C=C1)CO[C@H]2[C@H]([C@H]3[C@@H](CO[C@H](O3)C4=CC=CC=C4)O[C@H]2O[C@@H]5[C@H]([C@H](O[C@H]6[C@H]5O[C@@H](OC6)C7=CC=CC=C7)OCC8=CC=CC=C8C(=O)OCC=C)N=[N+]=[N-])OCC9=CC=CC=C9
InChI: InChI=1S/C52H53N3O13/c1-3-27-58-48(56)39-22-14-13-21-37(39)30-61-51-42(54-55-53)45(43-40(64-51)31-62-49(66-43)35-17-9-5-10-18-35)68-52-47(60-29-34-23-25-38(57-2)26-24-34)46(59-28-33-15-7-4-8-16-33)44-41(65-52)32-63-50(67-44)36-19-11-6-12-20-36/h3-26,40-47,49-52H,1,27-32H2,2H3/t40-,41-,42-,43-,44-,45-,46+,47+,49-,50-,51+,52+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC=NC=C4
InChI: InChI=1S/C18H16N2O2/c21-18(22)12-4-5-16-15(10-12)13-2-1-3-14(13)17(20-16)11-6-8-19-9-7-11/h1-2,4-10,13-14,17,20H,3H2,(H,21,22)/t13-,14+,17-/m0/s1
SMILES: C([C@H]1[C@@H](C2(C1([C@H]([C@@H]2CCl)CCl)CO)CO)CCl)Cl
InChI: InChI=1S/C12H18Cl4O2/c13-1-7-8(2-14)12(6-18)10(4-16)9(3-15)11(7,12)5-17/h7-10,17-18H,1-6H2/t7-,8-,9-,10-,11?,12?/m0/s1
SMILES: CCCCCC1=C(N=NN1C[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)C(=O)O
InChI: InChI=1S/C14H24N4O5/c1-2-3-4-5-10-11(14(22)23)16-17-18(10)6-8-12(20)13(21)9(7-19)15-8/h8-9,12-13,15,19-21H,2-7H2,1H3,(H,22,23)/t8-,9-,12-,13-/m1/s1
SMILES: CCC(=C)[C@@H]1C[C@H]2[C@@]3(C[C@H](N2CC4=CC=CC=C4)C(=O)OC)C5=CC=CC=C5NC3=C1C(=O)OC
InChI: InChI=1S/C29H32N2O4/c1-5-18(2)20-15-24-29(16-23(27(32)34-3)31(24)17-19-11-7-6-8-12-19)21-13-9-10-14-22(21)30-26(29)25(20)28(33)35-4/h6-14,20,23-24,30H,2,5,15-17H2,1,3-4H3/t20-,23-,24-,29+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@]([C@@H]2OC(=O)CCC4CCCC4)(C)O)CCC5=C3C=CC(=C5)OC
InChI: InChI=1S/C28H40O4/c1-27-15-14-22-21-12-10-20(31-3)16-19(21)9-11-23(22)24(27)17-28(2,30)26(27)32-25(29)13-8-18-6-4-5-7-18/h10,12,16,18,22-24,26,30H,4-9,11,13-15,17H2,1-3H3/t22-,23-,24+,26-,27+,28+/m1/s1
SMILES: CSC1=CC=CC(=C1)NC(=O)N[C@H]2CCN([C@@H]2C(=O)N[C@@H](CCCNC(=O)C3=NC=CN=C3)C(=O)N)C(=O)C4=NC=CN=C4
InChI: InChI=1S/C28H32N10O5S/c1-44-18-5-2-4-17(14-18)35-28(43)37-19-7-13-38(27(42)22-16-31-10-12-33-22)23(19)26(41)36-20(24(29)39)6-3-8-34-25(40)21-15-30-9-11-32-21/h2,4-5,9-12,14-16,19-20,23H,3,6-8,13H2,1H3,(H2,29,39)(H,34,40)(H,36,41)(H2,35,37,43)/t19-,20-,23-/m0/s1
SMILES: CN(CC1=CC=CC=C1)[C@@H]2CCN(C[C@@H]2F)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5
InChI: InChI=1S/C26H31FN6/c1-31(16-20-6-3-2-4-7-20)26-11-13-32(17-24(26)27)12-5-8-21-15-28-25-10-9-22(14-23(21)25)33-18-29-30-19-33/h2-4,6-7,9-10,14-15,18-19,24,26,28H,5,8,11-13,16-17H2,1H3/t24-,26+/m0/s1
SMILES: C=CCOC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=O)C4=C[C@@H]([C@H]([C@H]2[C@@H]43)CCCCO)CCCCO)SC5=CC6=CC=CC=C6C=C5)OCC=C
InChI: InChI=1S/C40H46O6S/c1-3-21-44-30-16-18-36-34(25-30)38-32(14-8-10-20-42)29(13-7-9-19-41)24-33-35(43)26-37(40(46-36,39(33)38)45-22-4-2)47-31-17-15-27-11-5-6-12-28(27)23-31/h3-6,11-12,15-18,23-25,29,32,37-39,41-42H,1-2,7-10,13-14,19-22,26H2/t29-,32+,37-,38+,39+,40+/m0/s1
SMILES: C[C@]1(C[C@@H]([C@H]2[C@@H]1ON=C2C3=CC=C(C=C3)Cl)O)O
InChI: InChI=1S/C13H14ClNO3/c1-13(17)6-9(16)10-11(15-18-12(10)13)7-2-4-8(14)5-3-7/h2-5,9-10,12,16-17H,6H2,1H3/t9-,10+,12-,13+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]3([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC(CO3)OC(=O)NC4=CC=CC=C4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)OC(=O)C)C)C)C)NC(=O)O2)C
InChI: InChI=1S/C42H63N3O13/c1-12-31-42(9)35(44-40(50)58-42)24(4)32(47)22(2)19-41(8)36(57-38-34(54-27(7)46)30(45(10)11)18-23(3)53-38)25(5)33(26(6)37(48)56-31)51-20-29(21-52-41)55-39(49)43-28-16-14-13-15-17-28/h13-17,22-26,29-31,33-36,38H,12,18-21H2,1-11H3,(H,43,49)(H,44,50)/t22-,23-,24+,25+,26-,29?,30+,31-,33+,34-,35-,36-,38+,41-,42-/m1/s1
SMILES: CCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1OC)OC)OCC2C(OC(=O)/C=C/C(C(C(CC(C(=O)/C=C/C3C2O3)(C)O)C)O[C@@H]4[C@H]([C@@H](C[C@@H](O4)C)O)O)C)C)C
InChI: InChI=1S/C37H58O15/c1-10-27(40)51-31-22(6)49-36(34(45-9)33(31)44-8)46-17-23-21(5)48-28(41)14-11-18(2)30(52-35-29(42)24(38)15-20(4)47-35)19(3)16-37(7,43)26(39)13-12-25-32(23)50-25/h11-14,18-25,29-36,38,42-43H,10,15-17H2,1-9H3/b13-12+,14-11+/t18?,19?,20-,21?,22+,23?,24+,25?,29-,30?,31+,32?,33+,34+,35+,36+,37?/m0/s1
SMILES: CC(C)SC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=CC=C4)O)O
InChI: InChI=1S/C20H25N5O3S/c1-12(2)29-9-14-16(26)17(27)20(28-14)25-11-24-15-18(22-10-23-19(15)25)21-8-13-6-4-3-5-7-13/h3-7,10-12,14,16-17,20,26-27H,8-9H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/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(CCC(=O)[C@H]4C/C=C/Cl)C)C
InChI: InChI=1S/C30H49ClO/c1-20(2)8-6-9-21(3)24-13-14-25-22-11-12-26-23(10-7-19-31)28(32)16-18-30(26,5)27(22)15-17-29(24,25)4/h7,19-27H,6,8-18H2,1-5H3/b19-7+/t21-,22+,23+,24-,25+,26+,27+,29-,30+/m1/s1
SMILES: CS[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CN=[N+]=[N-])OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2
InChI: InChI=1S/C14H17N3O11S3/c1-29-14-12(26-13(18)8-5-3-2-4-6-8)11(28-31(22,23)24)10(27-30(19,20)21)9(25-14)7-16-17-15/h2-6,9-12,14H,7H2,1H3,(H,19,20,21)(H,22,23,24)/t9-,10-,11+,12+,14-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=CC=C3Cl)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H15ClFN/c19-16-6-2-5-15-13-3-1-4-14(13)17(21-18(15)16)11-7-9-12(20)10-8-11/h1-3,5-10,13-14,17,21H,4H2/t13-,14-,17-/m0/s1
SMILES: CC1=C(C(=NC2=CC=CC=C12)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)C(=O)OC
InChI: InChI=1S/C21H20N2O4/c1-12-13-7-5-6-10-16(13)22-17(18(12)21(26)27-2)11-23-19(24)14-8-3-4-9-15(14)20(23)25/h3-7,10,14-15H,8-9,11H2,1-2H3/t14-,15+
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H](C2=CSC(=N2)C(C)(OC)OC)O)[C@@H](CO[Si](C)(C)C(C)(C)C)O)C
InChI: InChI=1S/C21H39NO7SSi/c1-19(2,3)31(9,10)27-11-14(23)16-17(29-20(4,5)28-16)15(24)13-12-30-18(22-13)21(6,25-7)26-8/h12,14-17,23-24H,11H2,1-10H3/t14-,15-,16-,17+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@@]4([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC/C(=N\OCC5=CC(=CC=C5)C#N)/CO4)C)O[C@@H]6[C@H]([C@@H](C[C@@H](O6)C)N(C)C)O)C)C)C)C
InChI: InChI=1S/C43H63N5O10/c1-11-33-43(8)37-26(4)34(45-15-16-48(37)41(51)58-43)24(2)19-42(7)38(57-40-35(49)32(47(9)10)17-25(3)55-40)27(5)36(28(6)39(50)56-33)52-22-31(23-53-42)46-54-21-30-14-12-13-29(18-30)20-44/h12-14,18,24-28,32-33,35-38,40,49H,11,15-17,19,21-23H2,1-10H3/b46-31+/t24-,25+,26+,27+,28-,32-,33-,35+,36+,37-,38-,40-,42-,43-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H]2C[C@@](N(C1=O)C)(OC3=CC=CC=C23)C
InChI: InChI=1S/C16H19NO4/c1-4-20-15(19)13-11-9-16(2,17(3)14(13)18)21-12-8-6-5-7-10(11)12/h5-8,11,13H,4,9H2,1-3H3/t11-,13-,16-/m0/s1
SMILES: CC1(N([C@H](CO1)[C@@H]([C@@H]2[C@H](OC(O2)(C)C)C3=NC=CS3)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C25H44N2O6SSi/c1-22(2,3)32-21(28)27-16(15-29-24(27,7)8)17(33-35(11,12)23(4,5)6)18-19(20-26-13-14-34-20)31-25(9,10)30-18/h13-14,16-19H,15H2,1-12H3/t16-,17+,18-,19+/m1/s1
SMILES: C[C@]12CCC(=O)N([C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C
InChI: InChI=1S/C19H29NO2/c1-18-11-9-17(22)20(3)15(18)6-4-12-13-5-7-16(21)19(13,2)10-8-14(12)18/h12-15H,4-11H2,1-3H3/t12-,13-,14-,15+,18+,19-/m0/s1
SMILES: CC(C)[C@@H]1[C@H]2[C@@H](O[C@@H]([C@@]23[C@](O3)([C@H]([C@H]1OC(=O)C)OC(=O)C)C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)C
InChI: InChI=1S/C28H48O8Si/c1-14(2)22-23-24(18(9)29)35-21(13-32-37(15(3)4,16(5)6)17(7)8)28(23)27(12,36-28)26(34-20(11)31)25(22)33-19(10)30/h14-17,21-26H,13H2,1-12H3/t21-,22-,23+,24+,25+,26+,27-,28+/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@H]2C[C@H]2/C(=N\OC(=O)C3=CC=CS3)/C
InChI: InChI=1S/C19H21NO2S/c1-12(2)14-6-8-15(9-7-14)17-11-16(17)13(3)20-22-19(21)18-5-4-10-23-18/h4-10,12,16-17H,11H2,1-3H3/b20-13-/t16-,17+/m0/s1
SMILES: C[C@@H]1CC2=C([C@@H]3[NH+]1C[C@@H]4[C@H]3CC=CC4)NC5=CC=CC=C25
InChI: InChI=1S/C19H22N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-5,8-9,12-14,19-20H,6-7,10-11H2,1H3/p+1/t12-,13-,14-,19-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)NC4=NC5=CC=CC=C5S4
InChI: InChI=1S/C16H13N3O2S/c20-14-12-8-5-6-9(7-8)13(12)15(21)19(14)18-16-17-10-3-1-2-4-11(10)22-16/h1-6,8-9,12-13H,7H2,(H,17,18)/t8-,9+,12-,13+
SMILES: C1C[C@@H]2[C@H]([C@@]3(C4=CC=CC=C4NC3=O)[C@]5(N2C1)C6=CC=CC=C6NC5=O)[C]7[CH][CH][CH][CH]7.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C26H22N3O2.C5H5.Fe/c30-23-25(17-10-3-5-12-19(17)27-23)22(16-8-1-2-9-16)21-14-7-15-29(21)26(25)18-11-4-6-13-20(18)28-24(26)31;1-2-4-5-3-1;/h1-6,8-13,21-22H,7,14-15H2,(H,27,30)(H,28,31);1-5H;/q;;+2/t21-,22-,25-,26+;;/m1../s1
SMILES: C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C(=O)OC)C(=O)OC
InChI: InChI=1S/C17H24O4/c1-15(2)7-10-6-11(13(18)20-4)17(14(19)21-5)9-16(17,3)12(10)8-15/h6,10,12H,7-9H2,1-5H3/t10-,12+,16-,17+/m1/s1
SMILES: C[C@@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC(=C(C=C2)C)Cl
InChI: InChI=1S/C18H21ClN2O6/c1-10-3-4-12(6-15(10)19)20-17(23)9-27-18(24)7-13-14(8-21(25)26)11(2)5-16(13)22/h3-4,6,11,13-14H,5,7-9H2,1-2H3,(H,20,23)/t11-,13+,14-/m1/s1
SMILES: CCCCCC(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)C)O
InChI: InChI=1S/C22H38O4/c1-4-5-8-11-18(23)14-15-19-17(2)16-21(24)20(19)12-9-6-7-10-13-22(25)26-3/h14-15,17-20,23H,4-13,16H2,1-3H3/b15-14+/t17-,18?,19+,20-/m1/s1
SMILES: CC(C)(C)OC(=O)N1C=C(C2=C1[C@H]3[C@H]([C@]3(C4=CC=CC=C4)C(=O)OC)[C@@H]5[C@H]2[C@@]5(C6=CC=CC=C6)C(=O)OC)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C38H47NO7Si/c1-35(2,3)46-34(42)39-21-23(22-45-47(9,10)36(4,5)6)26-27-28(37(27,32(40)43-7)24-17-13-11-14-18-24)29-30(31(26)39)38(29,33(41)44-8)25-19-15-12-16-20-25/h11-21,27-30H,22H2,1-10H3/t27-,28-,29+,30+,37+,38-/m0/s1
SMILES: C1=CC=C(C=C1)CC(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O
InChI: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-12-6-7-13(15(23)9-12)14(22)8-11-4-2-1-3-5-11/h1-7,9,16-21,23-26H,8,10H2/t16-,17+,18+,19+,20+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([S+]1C[C@H]([C@H](CO)OS(=O)(=O)O)O)[C@@H](CO)O)O)O
InChI: InChI=1S/C10H20O10S2/c11-1-5(13)10-9(16)7(15)4-21(10)3-6(14)8(2-12)20-22(17,18)19/h5-16H,1-4H2/p+1/t5-,6-,7+,8+,9-,10+,21?/m1/s1
SMILES: B1(CCC[C@H](O1)CCCCC)[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C
InChI: InChI=1S/C19H35BO/c1-5-6-7-9-16-10-8-11-20(21-16)18-13-15-12-17(14(18)2)19(15,3)4/h14-18H,5-13H2,1-4H3/t14-,15+,16-,17-,18-/m1/s1
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@H](C2(C)C)O)C
InChI: InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21+,24+/m0/s1
SMILES: CC(C)(C)OC(=O)C1=C[C@H]([C@@H]([C@H]2N1C(=O)[C@H]2N=[N+]=[N-])O)O
InChI: InChI=1S/C12H16N4O5/c1-12(2,3)21-11(20)5-4-6(17)9(18)8-7(14-15-13)10(19)16(5)8/h4,6-9,17-18H,1-3H3/t6-,7+,8+,9+/m1/s1
SMILES: C1CCC(CC1)CNC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C16H23NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h6-7,10-14H,1-5,8-9H2,(H,17,18)(H,19,20)/t11-,12+,13+,14+/m1/s1
SMILES: COC[C@H]1[C@H]([C@@H]([C@@H]([N+]12CCCC2)COC)OC)OC.[Br-]
InChI: InChI=1S/C14H28NO4.BrH/c1-16-9-11-13(18-3)14(19-4)12(10-17-2)15(11)7-5-6-8-15;/h11-14H,5-10H2,1-4H3;1H/q+1;/p-1/t11-,12-,13+,14+;/m0./s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)O)O
InChI: InChI=1S/C19H24N7O11PS/c20-15-10-16(22-5-21-15)26(6-23-10)18-13(31)14(7(3-27)35-18)37-38(33,39)34-4-8-11(29)12(30)17(36-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,39)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-,38?/m1/s1
SMILES: C1=CC=C(C(=C1)CCl)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C13H17ClO6/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-13,15-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CSC4=CC=NC=C4)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C20H25N3O4S2/c1-10-16-15(11(2)24)19(25)23(16)17(20(26)27)18(10)29-14-7-12(22-8-14)9-28-13-3-5-21-6-4-13/h3-6,10-12,14-16,22,24H,7-9H2,1-2H3,(H,26,27)/t10-,11-,12+,14+,15-,16-/m1/s1