EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1(O[C@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC(=O)NC3=O)CO)C
InChI: InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8+,9-,10-/m1/s1
SMILES: C[C@@H](C#CC#CC(C)(C)O)[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
InChI: InChI=1S/C28H38O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,8,10,13-14,16-18H2,1,3-5H3/b21-11+,22-12-/t19-,23+,24+,25-,26-,28+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)F)C4=CN=CC=C4
InChI: InChI=1S/C17H15FN2/c18-12-6-7-16-15(9-12)13-4-1-5-14(13)17(20-16)11-3-2-8-19-10-11/h1-4,6-10,13-14,17,20H,5H2/t13-,14-,17+/m0/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=CC9=CC=CC=C98)O)C(=O)N(C7=O)C1=CC=C(C=C1)NC1=CC=CC=C1)C
InChI: InChI=1S/C50H40ClN5O5S/c1-26-35-23-28(51)14-22-40(35)62-45(26)38-25-41(54(3)53-38)56-47(59)37-24-36-33(44(50(37,2)49(56)61)43-32-12-8-7-9-27(32)13-21-39(43)57)19-20-34-42(36)48(60)55(46(34)58)31-17-15-30(16-18-31)52-29-10-5-4-6-11-29/h4-19,21-23,25,34,36-37,42,44,52,57H,20,24H2,1-3H3/t34-,36+,37-,42-,44+,50+/m0/s1
SMILES: C[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C)O[C@]3([C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)O
InChI: InChI=1S/C25H36O16/c1-10-16(18-20(22(32-8)34-10)40-24(6,7)39-18)41-25(23(30)31)21(37-14(5)29)19(36-13(4)28)17(35-12(3)27)15(38-25)9-33-11(2)26/h10,15-22H,9H2,1-8H3,(H,30,31)/t10-,15+,16-,17+,18+,19-,20+,21-,22+,25+/m0/s1
SMILES: COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N(C(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C)C(=O)OCC9=CC=C(C=C9)[N+](=O)[O-]
InChI: InChI=1S/C53H42N4O10/c1-3-30-54-49(59)44-46-50(60)67-47(37-12-8-5-9-13-37)45(36-10-6-4-7-11-36)56(46)48(38-21-25-40(58)26-22-38)53(44)42-31-34(15-14-33-18-27-41(65-2)28-19-33)20-29-43(42)55(51(53)61)52(62)66-32-35-16-23-39(24-17-35)57(63)64/h3-13,16-29,31,44-48,58H,1,30,32H2,2H3,(H,54,59)/t44-,45-,46-,47+,48+,53-/m0/s1
SMILES: CN1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=CC=C3
InChI: InChI=1S/C19H17N5/c1-24-8-7-14-15(9-20)18(23)19(11-21,12-22)17(16(14)10-24)13-5-3-2-4-6-13/h2-7,16-17H,8,10,23H2,1H3/t16-,17+/m1/s1
SMILES: C1=CC2[C@@H]3[C@H](C1[C@@H]4[C@@H]2C(=O)N(C4=O)C5=NC=CS5)C(=O)N(C3=O)C6=NC=CS6
InChI: InChI=1S/C18H12N4O4S2/c23-13-9-7-1-2-8(11(9)15(25)21(13)17-19-3-5-27-17)12-10(7)14(24)22(16(12)26)18-20-4-6-28-18/h1-12H/t7?,8?,9-,10-,11-,12+/m1/s1
SMILES: CCS(=O)(=O)O.C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[O-]S(=O)(=O)[O-]
InChI: InChI=1S/C15H22N6O5S.C2H6O3S.H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-2-6(3,4)5;1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2H2,1H3,(H,3,4,5);(H2,1,2,3,4)/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH2+][C@@H](C)C2=CC(=C(C=C2)F)F
InChI: InChI=1S/C17H24F2N2O/c1-11-5-3-4-6-16(11)21-17(22)10-20-12(2)13-7-8-14(18)15(19)9-13/h7-9,11-12,16,20H,3-6,10H2,1-2H3,(H,21,22)/p+1/t11-,12+,16+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC=C)N)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H23NO8/c1-5-6-20-15-12(16)14(23-10(4)19)13(22-9(3)18)11(24-15)7-21-8(2)17/h5,11-15H,1,6-7,16H2,2-4H3/t11-,12-,13-,14-,15-/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)C=CC8=CC(=C(C=C8)O)OC)C(=O)N(C7=O)C9=CC=CC=C9)C
InChI: InChI=1S/C43H37ClN4O6S/c1-22-28-19-24(44)12-17-35(28)55-38(22)32-21-36(46(3)45-32)48-40(51)31-20-29-26(13-14-27-37(29)41(52)47(39(27)50)25-8-6-5-7-9-25)30(43(31,2)42(48)53)15-10-23-11-16-33(49)34(18-23)54-4/h5-13,15-19,21,27,29-31,37,49H,14,20H2,1-4H3/t27-,29+,30-,31-,37-,43-/m0/s1
SMILES: CC1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C)CCO
InChI: InChI=1S/C21H32O4/c1-14-13-21(10-11-22)15(12-16(14)23)6-7-17-19(2,18(24)25-4)8-5-9-20(17,21)3/h12,14,17,22H,5-11,13H2,1-4H3/t14?,17-,19+,20-,21-/m0/s1
SMILES: CC1=CC=C(O1)[C@H]2[C@@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C(=O)O)C
InChI: InChI=1S/C18H18N4O3/c1-10-3-4-13(25-10)15-12-7-22(2)6-5-11(12)14(17(23)24)16(21)18(15,8-19)9-20/h3-5,12,15H,6-7,21H2,1-2H3,(H,23,24)/t12-,15-/m1/s1
SMILES: C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2[C@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)COC(=O)C5CCCC5)O)C)O
InChI: InChI=1S/C27H38O6/c1-25-11-9-18(28)13-17(25)7-8-19-20-10-12-27(32,26(20,2)14-21(29)23(19)25)22(30)15-33-24(31)16-5-3-4-6-16/h13,16,19-21,23,29,32H,3-12,14-15H2,1-2H3/t19-,20-,21+,23-,25-,26-,27-/m1/s1
SMILES: C1[C@H]2[C@H]3[C@H]([C@H]1Cl)C(=C([C@]2(C(=C3Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C10H6Cl6/c11-3-1-2-4-5(3)7(13)9(15)10(2,16)8(14)6(4)12/h2-5H,1H2/t2-,3-,4-,5-,10-/m0/s1
SMILES: CN(C)C(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CN3C=C(N=N3)C4(CCCCC4)O
InChI: InChI=1S/C19H31N5O2/c1-22(2)18(25)16-12-23-9-6-14(16)10-15(23)11-24-13-17(20-21-24)19(26)7-4-3-5-8-19/h13-16,26H,3-12H2,1-2H3/p+1/t14-,15+,16-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=N/C(=C\C3=CC=CS3)/C(=O)N2C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H26N2O10S2/c1-11(26)31-10-17-18(32-12(2)27)19(33-13(3)28)20(34-14(4)29)22(35-17)37-23-24-16(21(30)25(23)5)9-15-7-6-8-36-15/h6-9,17-20,22H,10H2,1-5H3/b16-9-/t17-,18-,19+,20-,22+/m1/s1
SMILES: C[C@@H]([C@H]([C@@H]1C[C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]2(O1)O)C)C)NC6=C5C=C7C(=C6)C[C@H]8C7=CC(OC8(C)C)(C)C)C)O)C(=O)O
InChI: InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/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: CC1(O[C@H]2CO[C@H]([C@@H]([C@H]2O1)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C22H22O7/c1-22(2)28-16-13-25-21(27-20(24)15-11-7-4-8-12-15)18(17(16)29-22)26-19(23)14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3/t16-,17-,18+,21-/m0/s1
SMILES: CC(=C([C@H]1[C@H]2[C@@H]1[C@H]3C[C@@H]2C[C@H]3C#N)OC(=O)C)C
InChI: InChI=1S/C15H19NO2/c1-7(2)15(18-8(3)17)14-12-9-4-10(6-16)11(5-9)13(12)14/h9-14H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3O)OC)C4=CC=CC=C4)C
InChI: InChI=1S/C19H21N3O2/c1-11-12(2)22-10-9-14-16(19(22)20-11)21-15(18(24-3)17(14)23)13-7-5-4-6-8-13/h4-10,15,17-18,21,23H,1-3H3/t15-,17-,18-/m1/s1
SMILES: CCOC(=O)C1=C(N=C2CCCC(=O)[C@@H]2[C@@H]1C3=CC(=CC=C3)F)C
InChI: InChI=1S/C19H20FNO3/c1-3-24-19(23)16-11(2)21-14-8-5-9-15(22)18(14)17(16)12-6-4-7-13(20)10-12/h4,6-7,10,17-18H,3,5,8-9H2,1-2H3/t17-,18-/m1/s1
SMILES: C[C@@H](C(=O)OCC1=CC(=O)N2C=CSC2=N1)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C18H17N3O5S/c1-10(21-15(23)12-4-2-3-5-13(12)16(21)24)17(25)26-9-11-8-14(22)20-6-7-27-18(20)19-11/h2-3,6-8,10,12-13H,4-5,9H2,1H3/t10-,12-,13+/m0/s1
SMILES: C[C@H]1[C@@H](CC[C@@H](N1C(=O)OCC=C)CCC[C@H](CO)OC2CCCCO2)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C29H55NO6Si/c1-9-18-34-29(32)30-24(8)27(36-37(21(2)3,22(4)5)23(6)7)17-16-25(30)13-12-14-26(20-31)35-28-15-10-11-19-33-28/h9,21-28,31H,1,10-20H2,2-8H3/t24-,25-,26+,27+,28?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)N(C)CC(=O)NC2CC2
InChI: InChI=1S/C17H31N3O2/c1-11-6-5-7-15(12(11)2)19-17(22)13(3)20(4)10-16(21)18-14-8-9-14/h11-15H,5-10H2,1-4H3,(H,18,21)(H,19,22)/t11-,12-,13-,15+/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](C)OC(=O)C)CN5C=NC(=C5Cl)Cl
InChI: InChI=1S/C34H35Cl2N3O6/c1-20-29(17-39-19-38-31(35)32(39)36)44-34(45-30(20)25-12-10-23(18-40)11-13-25)28-9-5-8-27(15-28)26-7-4-6-24(14-26)16-37-33(42)21(2)43-22(3)41/h4-15,19-21,29-30,34,40H,16-18H2,1-3H3,(H,37,42)/t20-,21-,29+,30+,34+/m0/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)NC(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H15ClN2O3/c1-9-3-2-4-12-13(9)16(22)19(15(12)21)18-14(20)10-5-7-11(17)8-6-10/h2-3,5-9,12-13H,4H2,1H3,(H,18,20)/t9-,12+,13-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)CCN5CCCCC5
InChI: InChI=1S/C26H35NO3/c1-26-13-11-21-20-8-6-19(30-25(29)12-16-27-14-3-2-4-15-27)17-18(20)5-7-22(21)23(26)9-10-24(26)28/h6,8,17,21-23H,2-5,7,9-16H2,1H3/t21-,22-,23-,26+/m1/s1
SMILES: CC1([C@@H]2CC[C@@]13[C@@H](C2)OCCOC(=O)C([C@H]4[C@@H](N(C3=O)C(=O)O4)Cl)(F)F)C
InChI: InChI=1S/C17H20ClF2NO6/c1-15(2)8-3-4-16(15)9(7-8)25-5-6-26-13(23)17(19,20)10-11(18)21(12(16)22)14(24)27-10/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11-,16+/m1/s1
SMILES: C1=CC(=CC=C1CC2=CN(C(=O)NC2=O)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)[N+](=O)[O-]
InChI: InChI=1S/C16H17FN3O10P/c17-12-13(21)11(7-29-31(26,27)28)30-15(12)19-6-9(14(22)18-16(19)23)5-8-1-3-10(4-2-8)20(24)25/h1-4,6,11-13,15,21H,5,7H2,(H,18,22,23)(H2,26,27,28)/t11-,12+,13-,15-/m1/s1
SMILES: CC(=O)OC[C@@H]1CN(CC[C@H]1C2=CC=C(C=C2)F)C(=O)OC(C)(C)C
InChI: InChI=1S/C19H26FNO4/c1-13(22)24-12-15-11-21(18(23)25-19(2,3)4)10-9-17(15)14-5-7-16(20)8-6-14/h5-8,15,17H,9-12H2,1-4H3/t15-,17-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CC(=O)NC4=NC5=CC=CC=C5N4
InChI: InChI=1S/C18H16N4O3/c23-13(21-18-19-11-3-1-2-4-12(11)20-18)8-22-16(24)14-9-5-6-10(7-9)15(14)17(22)25/h1-6,9-10,14-15H,7-8H2,(H2,19,20,21,23)/t9-,10+,14+,15-
SMILES: CC1CC(=O)[C@@H]2[C@H]([C@]3([C@@]2([C@@]1(CC3)C)C)C)CCC(=CCCC4=CC(=O)OC4)C
InChI: InChI=1S/C25H36O3/c1-16(7-6-8-18-14-21(27)28-15-18)9-10-19-22-20(26)13-17(2)23(3)11-12-24(19,4)25(22,23)5/h7,14,17,19,22H,6,8-13,15H2,1-5H3/t17?,19-,22+,23-,24+,25+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCCC(=O)NC34CC5CC(C3)CC(C5)C4
InChI: InChI=1S/C22H30N2O3/c25-19(23-22-11-14-8-15(12-22)10-16(9-14)13-22)6-3-7-24-20(26)17-4-1-2-5-18(17)21(24)27/h1-2,14-18H,3-13H2,(H,23,25)/t14?,15?,16?,17-,18-,22?/m1/s1
SMILES: C1C[C@H]([C@@H](C1)C(=O)NCC2=CC=C(S2)C3=CC=CS3)C(=O)NCC4=CC=C(S4)C5=CC=CS5
InChI: InChI=1S/C25H24N2O2S4/c28-24(26-14-16-8-10-22(32-16)20-6-2-12-30-20)18-4-1-5-19(18)25(29)27-15-17-9-11-23(33-17)21-7-3-13-31-21/h2-3,6-13,18-19H,1,4-5,14-15H2,(H,26,28)(H,27,29)/t18-,19-/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C=C(C2)CC(=O)O[C@H]3CCCC[C@@H]3C(C)(C)C4=CC=CC=C4)OC5CCCCO5)OC6CCCCO6
InChI: InChI=1S/C43H64O6/c1-4-5-7-18-34(47-41-21-12-14-25-45-41)23-24-35-36-28-31(27-32(36)30-39(35)49-42-22-13-15-26-46-42)29-40(44)48-38-20-11-10-19-37(38)43(2,3)33-16-8-6-9-17-33/h6,8-9,16-17,23-24,28,32,34-39,41-42H,4-5,7,10-15,18-22,25-27,29-30H2,1-3H3/b24-23+/t32-,34-,35+,36-,37-,38-,39+,41?,42?/m0/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)[C@H]([C@@H](C2=CC(=C(O2)CCCCCCCCCCO)Br)OC(=O)C)OC)C3=CC=CC=C3
InChI: InChI=1S/C30H40BrNO8/c1-20-26(22-15-11-10-12-16-22)40-30(36)32(20)29(35)28(37-3)27(38-21(2)34)25-19-23(31)24(39-25)17-13-8-6-4-5-7-9-14-18-33/h10-12,15-16,19-20,26-28,33H,4-9,13-14,17-18H2,1-3H3/t20-,26-,27+,28-/m0/s1
SMILES: C1[C@H]([C@@H](C[C@@H]([C@H]1C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI: InChI=1S/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t3-,4+,5-,6+
SMILES: CC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)[C@@H]1Br)C(=O)OC(C)(C)C
InChI: InChI=1S/C13H18BrNO6S/c1-6-7(12(17)21-13(2,3)4)15-10(16)8(20-5)11(15)22(18,19)9(6)14/h8-9,11H,1-5H3/t8-,9-,11+/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@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OC4=CN=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O
InChI: InChI=1S/C42H62N6O11/c1-12-32-42(9,53)38-25(4)34(45-28(7)49)23(2)19-41(8,55-22-29(21-54-38)46-59-30-14-15-33(43-20-30)48-17-13-16-44-48)37(26(5)35(50)27(6)39(52)57-32)58-40-36(51)31(47(10)11)18-24(3)56-40/h13-17,20,23-27,31-32,36-38,40,51,53H,12,18-19,21-22H2,1-11H3/b45-34?,46-29+/t23-,24-,25+,26+,27-,31+,32-,36-,37-,38-,40+,41-,42-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(OCCC#N)OC(C3=CC(=CC(=C3)OC)OC)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H32N3O11P/c1-18-16-32(29(36)31-28(18)35)25-15-23(24(17-33)41-25)42-44(37,40-11-7-10-30)43-27(26(34)19-8-5-4-6-9-19)20-12-21(38-2)14-22(13-20)39-3/h4-6,8-9,12-14,16,23-25,27,33H,7,11,15,17H2,1-3H3,(H,31,35,36)/t23-,24+,25+,27?,44?/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC2=NC3=CC=CC=C3C(=N2)N(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H30N4O9/c1-12(29)33-11-18-19(34-13(2)30)20(35-14(3)31)21(36-15(4)32)23(37-18)27-24-25-17-10-8-7-9-16(17)22(26-24)28(5)6/h7-10,18-21,23H,11H2,1-6H3,(H,25,26,27)/t18-,19-,20+,21-,23-/m1/s1
SMILES: CCCCC/C=C/[C@@H]([C@H]1[C@H](C[C@H]2[C@@H]1CC3(C2)OCC(CO3)(C)C)O)O
InChI: InChI=1S/C21H36O4/c1-4-5-6-7-8-9-17(22)19-16-12-21(11-15(16)10-18(19)23)24-13-20(2,3)14-25-21/h8-9,15-19,22-23H,4-7,10-14H2,1-3H3/b9-8+/t15-,16+,17+,18+,19+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)CN)C
InChI: InChI=1S/C28H49NO/c1-18(2)7-6-8-19(3)23-9-10-24-26-20(17-29)15-21-16-22(30)11-13-27(21,4)25(26)12-14-28(23,24)5/h15,18-20,22-26,30H,6-14,16-17,29H2,1-5H3/t19-,20-,22+,23-,24?,25?,26?,27+,28-/m1/s1
SMILES: C1CN2[C@@H]([C@@H](CC2=O)NC(=O)C3=CC=CC=C3)C4=CC=CC=C41
InChI: InChI=1S/C19H18N2O2/c22-17-12-16(20-19(23)14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-21(17)18/h1-9,16,18H,10-12H2,(H,20,23)/t16-,18-/m1/s1
SMILES: C[C@H](C1=CC=C(C=C1)Br)N2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)[O-]
InChI: InChI=1S/C17H16BrNO4/c1-9(10-2-4-11(18)5-3-10)19-8-17-7-6-12(23-17)13(16(21)22)14(17)15(19)20/h2-7,9,12-14H,8H2,1H3,(H,21,22)/p-1/t9-,12-,13+,14+,17-/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]2C=C(C=C[C@@H]2S1)Cl)OCC3=CC(=CC=C3)OC
InChI: InChI=1S/C18H21ClO2S/c1-12-8-17(16-10-14(19)6-7-18(16)22-12)21-11-13-4-3-5-15(9-13)20-2/h3-7,9-10,12,16-18H,8,11H2,1-2H3/t12-,16-,17-,18-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N(CC3=CC=CC=C3)O
InChI: InChI=1S/C17H21N3O5/c1-11-8-19(17(23)18-16(11)22)15-7-13(14(10-21)25-15)20(24)9-12-5-3-2-4-6-12/h2-6,8,13-15,21,24H,7,9-10H2,1H3,(H,18,22,23)/t13-,14+,15+/m0/s1
SMILES: CC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O.[Na+].[Na+]
InChI: InChI=1S/C16H24N2O17P2.2Na/c1-5(19)13-10(23)9(22)12(25)15(33-13)34-37(29,30)35-36(27,28)31-4-6-8(21)11(24)14(32-6)18-3-2-7(20)17-16(18)26;;/h2-3,6,8-15,21-25H,4H2,1H3,(H,27,28)(H,29,30)(H,17,20,26);;/q;2*+1/p-2/t6-,8-,9+,10+,11-,12-,13-,14-,15-;;/m1../s1
SMILES: C[C@@H]1C[C@H]([C@](O1)(CO)[Si](C)(C)C2=CC=CC=C2)O
InChI: InChI=1S/C14H22O3Si/c1-11-9-13(16)14(10-15,17-11)18(2,3)12-7-5-4-6-8-12/h4-8,11,13,15-16H,9-10H2,1-3H3/t11-,13-,14+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)N[C@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C19H26N2O2/c1-12-7-9-15(10-8-12)21-18(22)11-17(19(21)23)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16-17,20H,4-6,11H2,1-3H3/t13-,14-,16-,17-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H](C(=O)[C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O.O
InChI: InChI=1S/C27H32O14.H2O/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11;/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3;1H2/t10-,16-,18-,20+,21+,22+,23+,24-,25-,26+,27-;/m0./s1
SMILES: CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@@H]([C@H]([C@H](O2)CO)O)O)CO)O)O)O
InChI: InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(27)33-13-16-18(28)20(30)21(31)23(34-16)36-24(14-26)22(32)19(29)15(12-25)35-24/h15-16,18-23,25-26,28-32H,2-14H2,1H3/t15-,16-,18-,19+,20+,21-,22-,23-,24+/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC=CC(=C6O)CC=C)C(=O)C(=CC5=O)C)(O)O
InChI: InChI=1S/C32H28BNO7/c1-3-6-17-7-4-10-21(30(17)37)26-20-11-12-22-27(23(20)15-24-25(35)13-16(2)29(36)28(24)26)32(39)34(31(22)38)19-9-5-8-18(14-19)33(40)41/h3-5,7-11,13-14,22-23,26-27,37,40-41H,1,6,12,15H2,2H3/t22-,23+,26+,27-/m0/s1
SMILES: C[C@H]1[C@H](N[C@@H]([C@@H](C1O)C)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C19H23NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-21H,1-2H3/t13-,14-,17-,18-/m0/s1
SMILES: CC(=O)OCC1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)CO)C
InChI: InChI=1S/C22H32O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-13,19-20,23H,1,4-8,10-11,14-15H2,2-3H3/t19-,20-,21?,22-/m1/s1
SMILES: C[C@H]1[C@H]2C=CC(=O)[C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/COC(=O)C(C)(C)C)C
InChI: InChI=1S/C20H30O5/c1-12(11-23-18(22)19(4,5)6)10-13(2)17-14(3)15-8-9-16(21)20(7,24-15)25-17/h8-10,13-15,17H,11H2,1-7H3/b12-10+/t13-,14+,15-,17-,20-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CCCN2C(=O)C3(CCCC3)NC2=O
InChI: InChI=1S/C20H33N5O3S/c1-13-7-5-8-15(14(13)2)21-18(29)24-23-16(26)9-6-12-25-17(27)20(22-19(25)28)10-3-4-11-20/h13-15H,3-12H2,1-2H3,(H,22,28)(H,23,26)(H2,21,24,29)/t13-,14-,15+/m1/s1
SMILES: C[C@H]1[C@H](C2=CC(=O)CC[C@@]2(C3C1C4[C@H]([C@H]([C@]5([C@]4(CC3)C)CCC(=O)O5)C)C)C)C
InChI: InChI=1S/C26H38O3/c1-14-15(2)22-19(24(5)10-7-18(27)13-20(14)24)8-11-25(6)23(22)16(3)17(4)26(25)12-9-21(28)29-26/h13-17,19,22-23H,7-12H2,1-6H3/t14-,15+,16+,17-,19?,22?,23?,24-,25+,26+/m1/s1
SMILES: C[C@H]1[C@@H]([C@](C[C@H]([C@@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)NC(=O)OCC4=NOC(=C4)C)(C)C=C)O
InChI: InChI=1S/C27H38N2O7/c1-7-25(5)13-20(35-24(33)28-23(32)34-14-18-12-16(3)36-29-18)26(6)15(2)8-10-27(17(4)22(25)31)11-9-19(30)21(26)27/h7,12,15,17,20-22,31H,1,8-11,13-14H2,2-6H3,(H,28,32,33)/t15?,17-,20+,21-,22-,25+,26+,27-/m0/s1
SMILES: CCN1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H18ClN5/c1-2-26-8-7-15-16(9-22)19(25)20(11-23,12-24)18(17(15)10-26)13-3-5-14(21)6-4-13/h3-7,16-18,25H,2,8,10H2,1H3/t16?,17-,18-/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=CC(=C5)Br)O)C(=O)N(C4=O)C6=CC=C(C=C6)N7CCOCC7)Cl
InChI: InChI=1S/C31H28BrCl2N3O6/c1-35-28(41)30(33)15-22-19(25(31(30,34)29(35)42)21-14-16(32)2-9-23(21)38)7-8-20-24(22)27(40)37(26(20)39)18-5-3-17(4-6-18)36-10-12-43-13-11-36/h2-7,9,14,20,22,24-25,38H,8,10-13,15H2,1H3/t20-,22+,24-,25+,30+,31-/m0/s1
SMILES: C[C@]12CCC3C(C1C4CC4[C@@]25CCC(=O)O5)[C@@H](CC6=CC(=O)C=C[C@]36C)SC
InChI: InChI=1S/C24H30O3S/c1-22-7-4-14(25)10-13(22)11-18(28-3)20-16(22)5-8-23(2)21(20)15-12-17(15)24(23)9-6-19(26)27-24/h4,7,10,15-18,20-21H,5-6,8-9,11-12H2,1-3H3/t15?,16?,17?,18-,20?,21?,22+,23+,24+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H24ClNO4/c1-15-6-2-5-9-20(15)25-21(26)14-29-23(28)19-8-4-3-7-18(19)22(27)16-10-12-17(24)13-11-16/h3-4,7-8,10-13,15,20H,2,5-6,9,14H2,1H3,(H,25,26)/t15-,20+/m0/s1
SMILES: CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)N[C@@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C19H26N2O2S2/c1-4-23-14-8-9-16-17(10-14)25-19(21-16)24-11-18(22)20-15-7-5-6-12(2)13(15)3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,20,22)/t12-,13-,15+/m0/s1
SMILES: C1=CC=C(C=C1)/C=C/[C@@H]2[C@H](C(=O)N2S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC(=CC=C5)C#N
InChI: InChI=1S/C31H24N2O3S/c32-22-25-11-7-10-24(20-25)21-29-30(19-14-23-8-3-1-4-9-23)33(31(29)34)37(35,36)28-17-15-27(16-18-28)26-12-5-2-6-13-26/h1-20,29-30H,21H2/b19-14+/t29-,30-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=S)SC)C)C
InChI: InChI=1S/C29H48OS2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-27(31)32-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22?,23+,24-,25+,26+,28+,29-/m1/s1
SMILES: C[C@@H]1C[C@H]2CC(=O)[C@H]3[C@@]2(CC([C@@H]3CC(=O)OC)C(=O)O)[C@H](C1)OCC4=CC=CC=C4
InChI: InChI=1S/C24H30O6/c1-14-8-16-10-19(25)22-17(11-21(26)29-2)18(23(27)28)12-24(16,22)20(9-14)30-13-15-6-4-3-5-7-15/h3-7,14,16-18,20,22H,8-13H2,1-2H3,(H,27,28)/t14-,16+,17+,18?,20+,22+,24-/m1/s1
SMILES: C/C(=C\COCC1=CC=C(C=C1)OC)/CC[C@@H]2[C@@](O2)(C)CC[C@H]3[C@](O3)(C)CI
InChI: InChI=1S/C23H33IO4/c1-17(12-14-26-15-18-6-8-19(25-4)9-7-18)5-10-20-22(2,27-20)13-11-21-23(3,16-24)28-21/h6-9,12,20-21H,5,10-11,13-16H2,1-4H3/b17-12+/t20-,21+,22-,23+/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]3[C@@H]([C@@H](C2=O)C(=O)C)N(C4=CC=CC=C4N3)CC=C
InChI: InChI=1S/C22H23N3O2/c1-4-13-24-18-8-6-5-7-17(18)23-21-20(24)19(15(3)26)22(27)25(21)16-11-9-14(2)10-12-16/h4-12,19-21,23H,1,13H2,2-3H3/t19-,20+,21+/m0/s1
SMILES: C1=CC=C(C=C1)N2C(=O)N3[C@@H]4C=C[C@H](N3C2=O)[C@@H]([C@@H]4O)O
InChI: InChI=1S/C14H13N3O4/c18-11-9-6-7-10(12(11)19)17-14(21)15(13(20)16(9)17)8-4-2-1-3-5-8/h1-7,9-12,18-19H/t9-,10+,11-,12+
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)OC)O)NC(=O)C
InChI: InChI=1S/C9H17NO5/c1-4-6(10-5(2)11)7(12)8(14-3)9(13)15-4/h4,6-9,12-13H,1-3H3,(H,10,11)/t4-,6+,7+,8-,9+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1
SMILES: COCCC1=CC=CC=C1C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)OC)O)O
InChI: InChI=1S/C25H36O6S/c1-30-13-11-18-6-3-4-7-19(18)16-20(26)9-10-21-22(24(28)17-23(21)27)12-15-32-14-5-8-25(29)31-2/h3-4,6-7,9-10,20-23,26-27H,5,8,11-17H2,1-2H3/b10-9+/t20-,21-,22-,23-/m1/s1
SMILES: COC1=CC2=C(C(=C1)OC)N[C@@H]([C@H]3[C@@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O4/c1-25-14-10-17-15-4-3-5-16(15)19(21-20(17)18(11-14)26-2)12-6-8-13(9-7-12)22(23)24/h3-4,6-11,15-16,19,21H,5H2,1-2H3/t15-,16+,19+/m0/s1
SMILES: C[C@@]12C[C@@H](CC(C1)(C)C)N(C2)C[C@@H]3CCCN4[C@H]3CCCC4
InChI: InChI=1S/C20H36N2/c1-19(2)11-17-12-20(3,14-19)15-22(17)13-16-7-6-10-21-9-5-4-8-18(16)21/h16-18H,4-15H2,1-3H3/t16-,17+,18-,20+/m0/s1
SMILES: CC1=CC(=NO1)NC(=O)[C@H]2[C@@H]3C(=O)N([C@H]([C@]34C=C[C@]2(O4)C)C(=O)NC(C)(C)C)C5=CN=CC=C5
InChI: InChI=1S/C24H27N5O5/c1-13-11-15(28-33-13)26-19(30)16-17-21(32)29(14-7-6-10-25-12-14)18(20(31)27-22(2,3)4)24(17)9-8-23(16,5)34-24/h6-12,16-18H,1-5H3,(H,27,31)(H,26,28,30)/t16-,17-,18+,23-,24+/m1/s1
SMILES: CCN(CC)C[C@H]1[C@H]2C[C@@H]3C(=C)CCC[C@]3(C[C@@H]2OC1=O)C
InChI: InChI=1S/C19H31NO2/c1-5-20(6-2)12-15-14-10-16-13(3)8-7-9-19(16,4)11-17(14)22-18(15)21/h14-17H,3,5-12H2,1-2,4H3/t14-,15+,16-,17+,19+/m1/s1
SMILES: C[Si](C)(C)CCON1CCC[C@@H](C1=O)N2C(=O)[C@@H]([C@H](C2=O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H32N2O8Si/c1-39(2,3)18-17-36-29-16-10-15-21(24(29)31)30-25(32)22(37-27(34)19-11-6-4-7-12-19)23(26(30)33)38-28(35)20-13-8-5-9-14-20/h4-9,11-14,21-23H,10,15-18H2,1-3H3/t21-,22+,23+/m0/s1
SMILES: CC[C@H]1[C@H]([C@@H](NC(=O)[C@@H]1C#N)[NH+]2CCOCC2)C
InChI: InChI=1S/C13H21N3O2/c1-3-10-9(2)12(15-13(17)11(10)8-14)16-4-6-18-7-5-16/h9-12H,3-7H2,1-2H3,(H,15,17)/p+1/t9-,10+,11-,12+/m1/s1
SMILES: C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C20H24N2O2S/c1-2-15-14-22-10-9-18(15)11-19(22)13-21-25(23,24)20-8-7-16-5-3-4-6-17(16)12-20/h2-8,12,15,18-19,21H,1,9-11,13-14H2/p+1/t15-,18-,19+/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](N([C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5N)C(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C38H28F17N3O5/c39-31(40,32(41,42)33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)55)16-9-17-63-30(62)26-24-23(28(60)57(29(24)61)18-19-10-3-1-4-11-19)25(20-12-5-2-6-13-20)58(26)27(59)21-14-7-8-15-22(21)56/h1-8,10-15,23-26H,9,16-18,56H2/t23-,24+,25-,26-/m1/s1
SMILES: CCC1=CC=CC(=C1NC(=O)C[NH2+][C@@H]2CCC[C@@H]([C@@H]2C)C)C
InChI: InChI=1S/C19H30N2O/c1-5-16-10-6-9-14(3)19(16)21-18(22)12-20-17-11-7-8-13(2)15(17)4/h6,9-10,13,15,17,20H,5,7-8,11-12H2,1-4H3,(H,21,22)/p+1/t13-,15-,17+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)C(=O)OCC(=O)N2CC[C@H]3CCCC[C@H]3C2
InChI: InChI=1S/C20H28N2O3/c1-21(2)18-9-7-16(8-10-18)20(24)25-14-19(23)22-12-11-15-5-3-4-6-17(15)13-22/h7-10,15,17H,3-6,11-14H2,1-2H3/t15-,17+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]3CSC4=CC=CC=C4C3=NC5=CC=CC=C5S2
InChI: InChI=1S/C23H19NS2/c1-15-10-12-16(13-11-15)23-18-14-25-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23+/m0/s1
SMILES: C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5Cl
InChI: InChI=1S/C23H16ClN3O5/c24-18-12-5-4-11-17(18)20-19-21(23(29)25(22(19)28)14-7-2-1-3-8-14)32-26(20)15-9-6-10-16(13-15)27(30)31/h1-13,19-21H/t19-,20-,21+/m1/s1