EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CC(=O)N4CCOCC4)C5=CC=C(C=C5)Br)C6=CC=C(C=C6)Br
InChI: InChI=1S/C38H45Br2N5O4/c1-5-49-32-24-28(38(2,3)4)10-15-31(32)36-41-34(26-6-11-29(39)12-7-26)35(27-8-13-30(40)14-9-27)45(36)37(47)44-18-16-42(17-19-44)25-33(46)43-20-22-48-23-21-43/h6-15,24,34-35H,5,16-23,25H2,1-4H3/t34-,35+/m0/s1
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)C3=CC=C(C=C3)Br)C(=O)OC
InChI: InChI=1S/C16H20BrNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14+,15-/m0/s1
SMILES: C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
InChI: InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+,15-/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OCC[C@]1([C@@H](CC[C@@]2([C@@H]1CCCC23OCCO3)C)CO)C
InChI: InChI=1S/C26H50O4Si/c1-19(2)31(20(3)4,21(5)6)30-15-14-24(7)22(18-27)11-13-25(8)23(24)10-9-12-26(25)28-16-17-29-26/h19-23,27H,9-18H2,1-8H3/t22-,23+,24-,25+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C14H13Cl3N2O2/c15-7-5-10(16)12(11(17)6-7)18-19-13(20)8-3-1-2-4-9(8)14(19)21/h5-6,8-9,18H,1-4H2/t8-,9-/m1/s1
SMILES: C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C(C3C)C)O[Si](C)(C)C)C
InChI: InChI=1S/C18H32OSi/c1-12-8-11-18-14(3)13(2)16(19-20(5,6)7)17(18,4)10-9-15(12)18/h12,14-15H,8-11H2,1-7H3/t12-,14?,15+,17+,18+/m1/s1
SMILES: CC[C@H](C)N1C(=O)[C@@]2(CC3=C(C(=CC=C3)F)N4[C@H]2CCC4)C(=O)NC1=O
InChI: InChI=1S/C19H22FN3O3/c1-3-11(2)23-17(25)19(16(24)21-18(23)26)10-12-6-4-7-13(20)15(12)22-9-5-8-14(19)22/h4,6-7,11,14H,3,5,8-10H2,1-2H3,(H,21,24,26)/t11-,14-,19+/m0/s1
SMILES: CC[C@H]1[C@@H]([C@H](C2=CC=CC=C2N1C(=O)C3=CC=CC=C3)NC4=CC=CC=C4)C
InChI: InChI=1S/C25H26N2O/c1-3-22-18(2)24(26-20-14-8-5-9-15-20)21-16-10-11-17-23(21)27(22)25(28)19-12-6-4-7-13-19/h4-18,22,24,26H,3H2,1-2H3/t18-,22-,24+/m0/s1
SMILES: C[C@@]1(CC[C@@H](C1(C)C)C(=O)NNC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3)C(=O)[O-]
InChI: InChI=1S/C20H26N2O4/c1-19(2)15(9-10-20(19,3)18(25)26)17(24)22-21-16(23)14-11-13(14)12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t13-,14-,15-,20-/m1/s1
SMILES: C1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)NCC(=O)O
InChI: InChI=1S/C15H17NO10/c17-8(18)5-16-13(22)6-2-1-3-7(4-6)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,19-21H,5H2,(H,16,22)(H,17,18)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@@H]2CN(C[C@@H]2OCC)C3=NC=CS3)CC)C4=C(C=C(C=C4)OC)C
InChI: InChI=1S/C25H33N5O2S/c1-6-19-23(18-10-9-17(31-5)13-16(18)4)27-20(7-2)24(28-19)29-21-14-30(15-22(21)32-8-3)25-26-11-12-33-25/h9-13,21-22H,6-8,14-15H2,1-5H3,(H,28,29)/t21-,22+/m1/s1
SMILES: CC[C@H]([C@H]1[C@@H](C(=O)OC1(C)C)C(=O)OCC)C(=O)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C19H23ClO5/c1-5-13(16(21)11-7-9-12(20)10-8-11)15-14(17(22)24-6-2)18(23)25-19(15,3)4/h7-10,13-15H,5-6H2,1-4H3/t13-,14-,15+/m1/s1
SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@@]([C@H]1CC[C@@](C)(C=C)OC(=O)C)(CCCC2(C)C)C)C
InChI: InChI=1S/C24H40O4/c1-9-22(6,27-17(2)25)15-11-20-23(7)14-10-13-21(4,5)19(23)12-16-24(20,8)28-18(3)26/h9,19-20H,1,10-16H2,2-8H3/t19-,20+,22+,23-,24+/m0/s1
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21?/m1/s1
SMILES: C[C@H]([C@H]1[C@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C3=NC=C(O3)C4=CN=C(C=C4)Br)/C)[C@H](C)O
InChI: InChI=1S/C24H31BrN2O6/c1-12(7-21-27-10-19(32-21)15-4-5-20(25)26-9-15)6-17-23(30)22(29)16(11-31-17)8-18-24(33-18)13(2)14(3)28/h4-5,7,9-10,13-14,16-18,22-24,28-30H,6,8,11H2,1-3H3/b12-7+/t13-,14-,16-,17-,18+,22+,23-,24-/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CC2=CC=C(C=C2)N)N=[N+]=[N-])[C@@H](CC3=CC=C(C=C3)N)N=[N+]=[N-])C
InChI: InChI=1S/C21H26N8O2/c1-21(2)30-19(17(26-28-24)11-13-3-7-15(22)8-4-13)20(31-21)18(27-29-25)12-14-5-9-16(23)10-6-14/h3-10,17-20H,11-12,22-23H2,1-2H3/t17-,18-,19+,20+/m1/s1
SMILES: CNC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@]([C@H](O2)CO)(CC(=O)N)O)O
InChI: InChI=1S/C12H18N4O6/c1-14-8-2-3-16(11(20)15-8)10-9(19)12(21,4-7(13)18)6(5-17)22-10/h2-3,6,9-10,17,19,21H,4-5H2,1H3,(H2,13,18)(H,14,15,20)/t6-,9+,10-,12-/m1/s1
SMILES: COC1([C@@]2([C@@H]([C@@]2(C(=N1)N)C#N)C3=CC=CC=C3Cl)C#N)OC
InChI: InChI=1S/C15H13ClN4O2/c1-21-15(22-2)14(8-18)11(9-5-3-4-6-10(9)16)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)/t11-,13-,14-/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)N(C1=O)C2=NC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)C
InChI: InChI=1S/C22H20N2O2/c1-14-7-9-16(10-8-14)13-18-15(2)21(25)24(22(18)26)20-12-11-17-5-3-4-6-19(17)23-20/h3-12,15,18H,13H2,1-2H3/t15-,18-/m0/s1
SMILES: C1[C@@H]2[C@H]([C@H]([C@H]1C(C2(C#N)C#N)(C(F)(F)F)C(F)(F)F)Cl)Cl
InChI: InChI=1S/C11H6Cl2F6N2/c12-6-4-1-5(7(6)13)9(10(14,15)16,11(17,18)19)8(4,2-20)3-21/h4-7H,1H2/t4-,5+,6-,7+/m1/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)C4=CC5=C(C=C4)OCO5)CC(=O)NO)O
InChI: InChI=1S/C27H26N2O6/c30-22-12-19-3-1-2-4-21(19)26(22)28-27(32)20(14-25(31)29-33)11-16-5-7-17(8-6-16)18-9-10-23-24(13-18)35-15-34-23/h1-10,13,20,22,26,30,33H,11-12,14-15H2,(H,28,32)(H,29,31)/t20-,22-,26+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)OC=O)C)O4)C
InChI: InChI=1S/C28H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25-28(31-25)16-20(30-17-29)11-14-27(28,5)24(21)12-13-26(22,23)4/h17-25H,6-16H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28-/m1/s1
SMILES: C1CN(CCN1C2=CC=C(C=C2)Cl)C(=O)C3=CC=CC=C3NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O
InChI: InChI=1S/C25H26ClN3O4/c26-17-9-11-18(12-10-17)28-13-15-29(16-14-28)24(31)21-7-3-4-8-22(21)27-23(30)19-5-1-2-6-20(19)25(32)33/h1-4,7-12,19-20H,5-6,13-16H2,(H,27,30)(H,32,33)/t19-,20-/m0/s1
SMILES: COC1=CC=CC(=C1)[C@H]2C[C@@]([C@H]([C@H]2C3=CC(=CC=C3)OC)[C@@H]([C]4[CH][CH][CH][CH]4)O)([C]5[CH][CH][CH][CH]5)O
InChI: InChI=1S/C30H30O4/c1-33-24-15-7-11-21(17-24)26-19-30(32,23-13-5-6-14-23)28(29(31)20-9-3-4-10-20)27(26)22-12-8-16-25(18-22)34-2/h3-18,26-29,31-32H,19H2,1-2H3/t26-,27+,28-,29-,30+/m1/s1
SMILES: C[C@H](CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)/C=C/[C@]3(C[C@H]4C=C[C@@]3(C[C@H]4[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C)O
InChI: InChI=1S/C41H64O3Si2/c1-31(2)37(30-43-45(11,12)38(4,5)6)36-28-40(10)25-24-33(36)27-41(40,42)26-23-32(3)29-44-46(39(7,8)9,34-19-15-13-16-20-34)35-21-17-14-18-22-35/h13-26,31-33,36-37,42H,27-30H2,1-12H3/b26-23+/t32-,33+,36+,37+,40+,41+/m0/s1
SMILES: CC1([C@@H]2[C@H](C(=O)N(C2=O)CC(=O)N3CCOCC3)SC4=C1SC(=O)N4)C
InChI: InChI=1S/C16H19N3O5S2/c1-16(2)9-10(25-12-11(16)26-15(23)17-12)14(22)19(13(9)21)7-8(20)18-3-5-24-6-4-18/h9-10H,3-7H2,1-2H3,(H,17,23)/t9-,10-/m1/s1
SMILES: CC1=CN=C2C=CC(=NC2=N1)N3CC[C@@H]([C@H](C3)N)C4=CC(=C(C=C4F)F)F
InChI: InChI=1S/C19H18F3N5/c1-10-8-24-17-2-3-18(26-19(17)25-10)27-5-4-11(16(23)9-27)12-6-14(21)15(22)7-13(12)20/h2-3,6-8,11,16H,4-5,9,23H2,1H3/t11-,16+/m1/s1
SMILES: CC(=O)C[C@@H]1[C@@H](ON2[C@@]1(C[C@@H](O2)C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C14H19NO9/c1-7(16)5-8-10(12(18)21-3)24-15-14(8,13(19)22-4)6-9(23-15)11(17)20-2/h8-10H,5-6H2,1-4H3/t8-,9-,10-,14-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NC(=O)NC)N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChI: InChI=1S/C16H23N3O6/c1-8(15(23)25-9(2)12(20)18-16(24)17-3)19-13(21)10-6-4-5-7-11(10)14(19)22/h8-11H,4-7H2,1-3H3,(H2,17,18,20,24)/t8-,9+,10-,11-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]12CC[C@@H](O2)N3C=NC4=C3N=CN=C4Cl
InChI: InChI=1S/C19H29ClN4O2Si/c1-18(2,3)27(4,5)26-13-7-6-9-19(13)10-8-14(25-19)24-12-23-15-16(20)21-11-22-17(15)24/h11-14H,6-10H2,1-5H3/t13-,14-,19+/m1/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)CO)O)O
InChI: InChI=1S/C18H20IN5O4/c1-18(27)14(26)12(7-25)28-17(18)24-9-23-13-15(21-8-22-16(13)24)20-6-10-3-2-4-11(19)5-10/h2-5,8-9,12,14,17,25-27H,6-7H2,1H3,(H,20,21,22)/t12-,14-,17-,18-/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCCC9=CC=CC=N9
InChI: InChI=1S/C55H56N4O10/c1-66-34-35-68-53(64)58-43-24-23-37(25-29-54(65)27-13-2-3-14-28-54)36-42(43)55(52(58)63)45(50(61)57-31-26-40-20-12-15-30-56-40)47-51(62)69-48(39-18-8-5-9-19-39)46(38-16-6-4-7-17-38)59(47)49(55)41-21-10-11-22-44(41)67-33-32-60/h4-12,15-24,30,36,45-49,60,65H,2-3,13-14,26-28,31-35H2,1H3,(H,57,61)/t45-,46-,47-,48+,49+,55-/m0/s1
SMILES: CC1=C([C@@H](C2=C(N1)C[C@H]([C@@H](C2=O)C(=O)OC)C3=CC=CS3)C4=CC=C(C=C4)SC)C(=O)OC
InChI: InChI=1S/C25H25NO5S2/c1-13-19(24(28)30-2)20(14-7-9-15(32-4)10-8-14)22-17(26-13)12-16(18-6-5-11-33-18)21(23(22)27)25(29)31-3/h5-11,16,20-21,26H,12H2,1-4H3/t16-,20-,21-/m0/s1
SMILES: C1[C@@H]([C@H]([C@H]([C@@H]1N=[N+]=[N-])OCC2=CC=CC=C2)F)COCC3=CC=CC=C3
InChI: InChI=1S/C20H22FN3O2/c21-19-17(14-25-12-15-7-3-1-4-8-15)11-18(23-24-22)20(19)26-13-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20+/m1/s1
SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](COC(=O)OC)C(C)(C)C)C(=O)NC(CC3CC3)C(=O)C(=O)N)C
InChI: InChI=1S/C30H49N5O8/c1-28(2,3)18(14-43-27(41)42-9)33-26(40)34-22(29(4,5)6)25(39)35-13-16-19(30(16,7)8)20(35)24(38)32-17(12-15-10-11-15)21(36)23(31)37/h15-20,22H,10-14H2,1-9H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t16-,17?,18+,19-,20-,22+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@@H]([C@@H]1NC(=O)C(F)(F)F)CO
InChI: InChI=1S/C15H26F3NO4Si/c1-14(2,3)24(4,5)23-11-7-10(21)6-9(8-20)12(11)19-13(22)15(16,17)18/h9,11-12,20H,6-8H2,1-5H3,(H,19,22)/t9-,11+,12+/m1/s1
SMILES: COC(CC[C@@H]1CCC[C@]1(C(=C)C2=CC=CC=C2)O[Si](C)(C)C)OC
InChI: InChI=1S/C21H34O3Si/c1-17(18-11-8-7-9-12-18)21(24-25(4,5)6)16-10-13-19(21)14-15-20(22-2)23-3/h7-9,11-12,19-20H,1,10,13-16H2,2-6H3/t19-,21+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N3C=C(N=N3)C4=CC=CC=C4)NS(=O)(=O)C5=CC=CC6=C5N=CC=C6
InChI: InChI=1S/C23H21N5O4S/c29-33(30,20-10-4-8-16-9-5-11-24-21(16)20)26-18-13-31-23-19(14-32-22(18)23)28-12-17(25-27-28)15-6-2-1-3-7-15/h1-12,18-19,22-23,26H,13-14H2/t18-,19-,22+,23+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)OS(=O)(=O)C5=C(C=CC(=C5)Cl)Cl
InChI: InChI=1S/C21H15Cl2NO5S/c22-13-3-8-16(23)17(10-13)30(27,28)29-15-6-4-14(5-7-15)24-20(25)18-11-1-2-12(9-11)19(18)21(24)26/h1-8,10-12,18-19H,9H2/t11-,12+,18-,19-/m0/s1
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OCC3=CC=CC=C3)CCC(=C)C([C@H](C)CC4=CC=CC=C4)OC(=O)C)O
InChI: InChI=1S/C50H68O14/c1-13-31(2)28-32(3)24-25-38(52)60-41-40(53)48(27-26-33(4)39(59-35(6)51)34(5)29-36-20-16-14-17-21-36)61-42(43(54)58-30-37-22-18-15-19-23-37)49(57,44(55)62-46(7,8)9)50(41,64-48)45(56)63-47(10,11)12/h14-25,31-32,34,39-42,53,57H,4,13,26-30H2,1-3,5-12H3/b25-24+/t31-,32+,34+,39?,40+,41+,42+,48+,49+,50+/m0/s1
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2NC[C@@H](COC[C@H]3CCCO3)O
InChI: InChI=1S/C18H33NO3/c1-17(2)13-6-7-18(17,3)16(9-13)19-10-14(20)11-21-12-15-5-4-8-22-15/h13-16,19-20H,4-12H2,1-3H3/t13-,14-,15+,16+,18+/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)C)C(=O)N(C4=O)C(=O)N
InChI: InChI=1S/C26H24N2O6/c1-10-6-13(7-11(2)22(10)30)19-14-4-5-15-20(25(33)28(24(15)32)26(27)34)16(14)9-17-21(19)18(29)8-12(3)23(17)31/h4,6-8,15-16,19-20,30H,5,9H2,1-3H3,(H2,27,34)/t15-,16+,19-,20-/m0/s1
SMILES: CCCCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)OC(=O)C)OC(=O)C)OC(=O)C)N
InChI: InChI=1S/C23H29N5O7/c1-5-6-7-8-9-10-11-16-26-20(24)17-21(27-16)28(12-25-17)22-18(32-13(2)29)19(33-14(3)30)23(35-22)34-15(4)31/h12,18-19,22-23H,5-9H2,1-4H3,(H2,24,26,27)/t18-,19+,22-,23+/m1/s1
SMILES: CCCCCCCC(=O)N([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C3CCCCCC3
InChI: InChI=1S/C30H45IN2O5/c1-2-3-4-5-10-17-28(35)33(23-13-8-6-7-9-14-23)25-20-22(30(37)32-18-19-34)21-27(29(25)36)38-26-16-12-11-15-24(26)31/h11-12,15-16,21,23,25,27,29,34,36H,2-10,13-14,17-20H2,1H3,(H,32,37)/t25-,27+,29+/m1/s1
SMILES: CC[C@H]1[C@@H]([C@@H](C2=C(N1)C=CC(=C2)C)NC3=CC=C(C=C3)C)C
InChI: InChI=1S/C20H26N2/c1-5-18-15(4)20(21-16-9-6-13(2)7-10-16)17-12-14(3)8-11-19(17)22-18/h6-12,15,18,20-22H,5H2,1-4H3/t15-,18-,20-/m0/s1
SMILES: CC1=C(C[C@@H]([C@H](C1)C(=O)NNC(=O)C2=C(C=CS2)C)C(=O)O)C
InChI: InChI=1S/C16H20N2O4S/c1-8-4-5-23-13(8)15(20)18-17-14(19)11-6-9(2)10(3)7-12(11)16(21)22/h4-5,11-12H,6-7H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-].OP(=O)(O)OP(=O)(O)O
InChI: InChI=1S/C10H16N5O13P3.H4O7P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20;1-8(2,3)7-9(4,5)6/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20);(H2,1,2,3)(H2,4,5,6)/t6-,7+,8+;/m0./s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(C(=O)O)NC(=O)[C@H]([C@H](C)[C@@H](C3=NC=C(C=C3)O)O)N)O)O
InChI: InChI=1S/C21H27N5O10/c1-7-6-26(21(35)25-17(7)31)19-15(30)14(29)16(36-19)12(20(33)34)24-18(32)11(22)8(2)13(28)10-4-3-9(27)5-23-10/h3-6,8,11-16,19,27-30H,22H2,1-2H3,(H,24,32)(H,33,34)(H,25,31,35)/t8-,11-,12?,13-,14-,15+,16+,19+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3
InChI: InChI=1S/C20H31N3O/c1-16-7-6-10-19(17(16)2)21-20(24)15-22-11-13-23(14-12-22)18-8-4-3-5-9-18/h3-5,8-9,16-17,19H,6-7,10-15H2,1-2H3,(H,21,24)/p+1/t16-,17-,19-/m1/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@@H](N3)CCC(=O)N)C(=O)N(C4=O)[C@H](C)C5=CC=CC=C5)Cl
InChI: InChI=1S/C25H25ClN4O4/c1-12-16(26)9-8-15-21(12)28-24(34)25(15)20-19(17(29-25)10-11-18(27)31)22(32)30(23(20)33)13(2)14-6-4-3-5-7-14/h3-9,13,17,19-20,29H,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t13-,17+,19-,20+,25+/m1/s1
SMILES: CC#CC(=O)C[C@@H]1[C@H](C=C[C@H](O1)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)/C(=C/C=C)/C
InChI: InChI=1S/C32H38O3Si/c1-7-15-25(3)30-22-21-27(35-31(30)23-26(33)16-8-2)24-34-36(32(4,5)6,28-17-11-9-12-18-28)29-19-13-10-14-20-29/h7,9-15,17-22,27,30-31H,1,23-24H2,2-6H3/b25-15+/t27-,30+,31+/m0/s1
SMILES: C[C@@H]1CC[C@]2([C@H]([C@@H]3CC[C@H]4[C@@H]([C@@H]3O2)C=C[C@H]5[C@@]4(CC[C@H](C5)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])C)C)OC1
InChI: InChI=1S/C30H39NO6/c1-18-12-15-30(35-17-18)19(2)24-10-11-26-25(27(24)37-30)9-6-21-16-23(13-14-29(21,26)3)36-28(32)20-4-7-22(8-5-20)31(33)34/h4-9,18-19,21,23-27H,10-17H2,1-3H3/t18-,19+,21-,23-,24+,25+,26+,27-,29+,30+/m1/s1
SMILES: C[C@]12CCC3C(C1C[C@H](C2=C)O)[C@@H]([C@H](C4=C3C=CC(=C4)O)F)CCCCCCCCC(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI: InChI=1S/C35H44F10O4/c1-19-27(47)18-26-28-23(14-15-31(19,26)2)22-12-11-21(46)17-25(22)29(36)24(28)10-8-6-4-3-5-7-9-20(30(48)49)13-16-32(37,38)33(39,40)34(41,42)35(43,44)45/h11-12,17,20,23-24,26-29,46-47H,1,3-10,13-16,18H2,2H3,(H,48,49)/t20?,23?,24-,26?,27+,28?,29+,31+/m0/s1
SMILES: C(CCl)NP(=O)(NCCCl)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.N.N.Cl[Pt]Cl
InChI: InChI=1S/C10H21Cl2N2O7P.2ClH.2H3N.Pt/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10;;;;;/h6-10,15-18H,1-5H2,(H2,13,14,19);2*1H;2*1H3;/q;;;;;+2/p-2/t6-,7-,8+,9-,10+;;;;;/m1...../s1
SMILES: C1CCCN(CCC1)C(=O)[C@@H]2[C@H]3C(=O)O[C@@H]([C@@H](N3[C@@H]([C@]24C5=C(C=CC(=C5)C#CCN6C7=CC=CC=C7N=N6)NC4=O)C8=CC=C(C=C8)O)C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C49H44N6O5/c56-36-25-23-35(24-26-36)45-49(37-31-32(22-27-38(37)50-48(49)59)15-14-30-54-40-21-11-10-20-39(40)51-52-54)41(46(57)53-28-12-2-1-3-13-29-53)43-47(58)60-44(34-18-8-5-9-19-34)42(55(43)45)33-16-6-4-7-17-33/h4-11,16-27,31,41-45,56H,1-3,12-13,28-30H2,(H,50,59)/t41-,42-,43-,44+,45+,49-/m0/s1
SMILES: C1COCC[NH+]1[C@@H]2[C@H](C3=C(C=CC(=C3)Br)NC2=O)C4=CC=CC=C4Cl
InChI: InChI=1S/C19H18BrClN2O2/c20-12-5-6-16-14(11-12)17(13-3-1-2-4-15(13)21)18(19(24)22-16)23-7-9-25-10-8-23/h1-6,11,17-18H,7-10H2,(H,22,24)/p+1/t17-,18+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)CCP(=O)([O-])[O-])F.[Na+].[Na+]
InChI: InChI=1S/C11H16FN2O6P.2Na/c1-6-5-14(11(16)13-10(6)15)9-4-7(12)8(20-9)2-3-21(17,18)19;;/h5,7-9H,2-4H2,1H3,(H,13,15,16)(H2,17,18,19);;/q;2*+1/p-2/t7-,8+,9-;;/m0../s1
SMILES: CCCCC[C@@H](C1=CC=C(C=C1)[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)C3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C32H56O3Si2/c1-12-13-14-15-28(34-36(8,9)31(2,3)4)23-16-18-24(19-17-23)30-27-22-26(33)20-25(27)21-29(30)35-37(10,11)32(5,6)7/h16-19,25,27-30H,12-15,20-22H2,1-11H3/t25-,27-,28-,29+,30+/m0/s1
SMILES: CC/C=C/[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4(C3CC[C@@H]4O)C)O
InChI: InChI=1S/C22H34O2/c1-3-4-11-22-13-9-16(23)14-15(22)5-6-17-18-7-8-20(24)21(18,2)12-10-19(17)22/h4-5,11,16-20,23-24H,3,6-10,12-14H2,1-2H3/b11-4+/t16-,17?,18?,19?,20-,21-,22-/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)NC3=CC(=CC=C3)Cl)C
InChI: InChI=1S/C18H19ClN2O3S/c1-11-6-7-15(10-17(11)20-18(22)16-8-12(16)2)25(23,24)21-14-5-3-4-13(19)9-14/h3-7,9-10,12,16,21H,8H2,1-2H3,(H,20,22)/t12-,16-/m0/s1
SMILES: C1[C@H]2C=C[C@@]([C@@H]1C3=CC=C(C=C3)Br)(C(=O)O2)I
InChI: InChI=1S/C13H10BrIO2/c14-9-3-1-8(2-4-9)11-7-10-5-6-13(11,15)12(16)17-10/h1-6,10-11H,7H2/t10-,11+,13-/m1/s1
SMILES: CC(C)CCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C(=O)C
InChI: InChI=1S/C22H31IN2O5/c1-14(2)8-10-25(15(3)27)18-12-16(22(29)24-9-11-26)13-20(21(18)28)30-19-7-5-4-6-17(19)23/h4-7,13-14,18,20-21,26,28H,8-12H2,1-3H3,(H,24,29)/t18-,20+,21+/m1/s1
SMILES: CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)[C@@H]3CC[C@@H](C[C@H]3C2=O)C
InChI: InChI=1S/C20H25NO4/c1-3-4-11-25-20(24)14-6-8-15(9-7-14)21-18(22)16-10-5-13(2)12-17(16)19(21)23/h6-9,13,16-17H,3-5,10-12H2,1-2H3/t13-,16+,17+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=NC(=CS2)C(=O)OCC(=O)N3CCC[C@@H]4[C@H]3CCCC4
InChI: InChI=1S/C22H26N2O3S/c1-15-8-10-17(11-9-15)21-23-18(14-28-21)22(26)27-13-20(25)24-12-4-6-16-5-2-3-7-19(16)24/h8-11,14,16,19H,2-7,12-13H2,1H3/t16-,19-/m1/s1
SMILES: C[C@H]1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C3=CSC4=N[C@@H]5CCCC[C@@H]5N34
InChI: InChI=1S/C19H23N3O2S2/c1-12-9-14-10-13(7-8-16(14)22(12)26(2,23)24)18-11-25-19-20-15-5-3-4-6-17(15)21(18)19/h7-8,10-12,15,17H,3-6,9H2,1-2H3/t12-,15+,17-/m0/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CN4C=C(N=N4)COC
InChI: InChI=1S/C19H21N5O8S/c1-19(11-22-8-13(10-31-2)20-21-22)17(23-15(25)7-16(23)33(19,29)30)18(26)32-9-12-3-5-14(6-4-12)24(27)28/h3-6,8,16-17H,7,9-11H2,1-2H3/t16-,17+,19+/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)O[C@H]3[C@@]2(C[C@H]4C[C@@H]3N(O4)CC5=CC=CC=C5)OCC=C)C
InChI: InChI=1S/C21H27NO5/c1-4-10-23-21-12-15-11-16(22(27-15)13-14-8-6-5-7-9-14)17(21)24-19-18(21)25-20(2,3)26-19/h4-9,15-19H,1,10-13H2,2-3H3/t15-,16+,17-,18+,19-,21-/m1/s1
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=S)C4CC4)O
InChI: InChI=1S/C25H40N7O16P3S2/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(52)13-3-4-13)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,40,41)(H,42,43)(H2,26,29,30)(H2,37,38,39)/t14-,17-,18-,19-,23-/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)[C@@H](CC(C)C)C(=O)O
InChI: InChI=1S/C15H21NO4/c1-8(2)6-12(15(19)20)16-13(17)10-5-4-9(3)7-11(10)14(16)18/h4,8,10-12H,5-7H2,1-3H3,(H,19,20)/t10-,11+,12-/m0/s1
SMILES: C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC
InChI: InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)OC5=CC=CC=C5C(=O)OC6=CC=CC=C6
InChI: InChI=1S/C29H21NO6/c31-26-24-17-13-14-18(15-17)25(24)27(32)30(26)20-8-6-7-19(16-20)28(33)36-23-12-5-4-11-22(23)29(34)35-21-9-2-1-3-10-21/h1-14,16-18,24-25H,15H2/t17-,18+,24+,25-
SMILES: C1[C@H]([C@@H]([C@H]([S+]1C[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OS(=O)(=O)O)COCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C53H56O11S2/c54-66(55,56)64-50-47(63-53(62-36-45-29-17-6-18-30-45)52(61-35-44-27-15-5-16-28-44)51(50)60-34-43-25-13-4-14-26-43)39-65-38-46(58-32-41-21-9-2-10-22-41)49(59-33-42-23-11-3-12-24-42)48(65)37-57-31-40-19-7-1-8-20-40/h1-30,46-53H,31-39H2/p+1/t46-,47-,48-,49+,50-,51+,52-,53-,65?/m1/s1
SMILES: C[C@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C)C
InChI: InChI=1S/C24H24N2O3/c1-14-11-15(2)13-18(12-14)25-22(27)17-7-9-19(10-8-17)26-23(28)20-6-4-5-16(3)21(20)24(26)29/h4-5,7-13,16,20-21H,6H2,1-3H3,(H,25,27)/t16-,20+,21-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)NCCC3=CC=CC=C3F
InChI: InChI=1S/C19H24FN3O3/c1-13-6-4-5-10-19(13)17(25)23(18(26)22-19)12-16(24)21-11-9-14-7-2-3-8-15(14)20/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,21,24)(H,22,26)/t13-,19+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)CCNC
InChI: InChI=1S/C26H41NO8/c1-9-23(5)14-17(30)26(32)24(6)16(29)10-12-22(3,4)20(24)19(34-18(31)11-13-27-8)21(33-15(2)28)25(26,7)35-23/h9,16,19-21,27,29,32H,1,10-14H2,2-8H3/t16-,19-,20-,21-,23-,24-,25+,26-/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)NC(=O)N2C3CCN(CC3)CC4=CC=CC=C4
InChI: InChI=1S/C19H27N3O/c23-19-20-17-8-4-5-9-18(17)22(19)16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,20,23)/t17-,18+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@]2(O1)C=CC3=NC4=C(N23)N=CN=C4Cl)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H53ClN4O4Si3/c1-27(2,3)40(10,11)36-18-20-23(38-41(12,13)28(4,5)6)24(39-42(14,15)29(7,8)9)30(37-20)17-16-21-34-22-25(31)32-19-33-26(22)35(21)30/h16-17,19-20,23-24H,18H2,1-15H3/t20-,23-,24-,30+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OCCC4=CC(=C(C=C4)OC(=O)C)OC(=O)C
InChI: InChI=1S/C36H42O19/c1-16-30-24(13-29(43)48-16)25(34(44)45-11-10-23-8-9-26(49-18(3)38)27(12-23)50-19(4)39)14-47-35(30)55-36-33(53-22(7)42)32(52-21(6)41)31(51-20(5)40)28(54-36)15-46-17(2)37/h8-9,12,14,16,24,28,30-33,35-36H,10-11,13,15H2,1-7H3/t16-,24-,28-,30-,31-,32+,33-,35+,36+/m1/s1
SMILES: C/C(=N\NC(=O)[C@H]1C[C@@H]1C2=CC=C(C=C2)C(C)(C)C)/C=C/C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C25H28N2O3/c1-16(5-6-17-7-12-22-23(13-17)30-15-29-22)26-27-24(28)21-14-20(21)18-8-10-19(11-9-18)25(2,3)4/h5-13,20-21H,14-15H2,1-4H3,(H,27,28)/b6-5+,26-16+/t20-,21+/m1/s1
SMILES: CC(=C[C@@H]([C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1
SMILES: CC(=O)N(CC1=CC=CC=C1F)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C26H29FN2O7/c1-14(32)29(12-16-5-3-4-6-19(16)27)20-11-18(26(34)28-7-8-30)22-17-9-15(13-31)10-21(35-2)24(17)36-25(22)23(20)33/h3-6,9-11,20,22-23,25,30-31,33H,7-8,12-13H2,1-2H3,(H,28,34)/t20-,22+,23+,25+/m1/s1
SMILES: C[C@H]1CC[C@@H](C[C@H]1O/C(=C(\[N+]#N)/[N+](=O)[O-])/O)C(C)C
InChI: InChI=1S/C12H19N3O4/c1-7(2)9-5-4-8(3)10(6-9)19-12(16)11(14-13)15(17)18/h7-10H,4-6H2,1-3H3/p+1/b12-11+/t8-,9-,10+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI: InChI=1S/C17H22N2O5/c1-11-4-3-5-14(12(11)2)18-17(21)10-24-16-7-6-13(9-20)8-15(16)19(22)23/h6-9,11-12,14H,3-5,10H2,1-2H3,(H,18,21)/t11-,12+,14+/m0/s1
SMILES: C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)C#N)/C(=C/C2=CSC(=N2)C)/C)/C
InChI: InChI=1S/C28H40N2O4S/c1-17-9-8-10-18(2)26(32)20(4)27(33)28(6,7)22(15-29)14-25(31)34-24(12-11-17)19(3)13-23-16-35-21(5)30-23/h11,13,16,18,20,22,24,26,32H,8-10,12,14H2,1-7H3/b17-11-,19-13+/t18-,20+,22+,24-,26-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O
InChI: InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)NCC=C
InChI: InChI=1S/C17H23ClN2O3S/c1-3-10-19-24(22,23)16-11-13(8-9-14(16)18)17(21)20-15-7-5-4-6-12(15)2/h3,8-9,11-12,15,19H,1,4-7,10H2,2H3,(H,20,21)/t12-,15-/m0/s1
SMILES: CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2O)O)(C)C)C)O
InChI: InChI=1S/C20H28O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,15,17-18,21,23,25H,6-8H2,1-5H3/t15-,17+,18-,20+/m0/s1
SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C[C@]3([C@@H]4[C@]3(C=C([C@H]2C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)[2H])[2H]
InChI: InChI=1S/C33H26/c1-5-13-24(14-6-1)29-22-32(26-17-9-3-10-18-26)31-21-28(29)30(25-15-7-2-8-16-25)23-33(31,32)27-19-11-4-12-20-27/h1-20,22-23,28,31H,21H2/t28-,31+,32+,33-/i1D,5D,6D,13D,14D/m0/s1