EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)COC(=O)C2=C(C=CC(=C2)C)C)C(C)C
InChI: InChI=1S/C21H30O4/c1-13(2)17-9-7-15(4)11-19(17)25-20(22)12-24-21(23)18-10-14(3)6-8-16(18)5/h6,8,10,13,15,17,19H,7,9,11-12H2,1-5H3/t15-,17+,19-/m0/s1
SMILES: CC1(N([C@H]([C@@H](O1)CC(=C)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C27H35NO3/c1-20(17-21-13-9-7-10-14-21)18-24-23(19-22-15-11-8-12-16-22)28(27(5,6)30-24)25(29)31-26(2,3)4/h7-16,23-24H,1,17-19H2,2-6H3/t23-,24-/m0/s1
SMILES: CCOCCOCCC[C@@H]1[C@H](CC[C@@H]2[C@@H](O1)CCC[C@H]2O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C23H46O5Si/c1-7-25-16-17-26-15-9-12-22-19(24)14-13-18-20(27-22)10-8-11-21(18)28-29(5,6)23(2,3)4/h18-22,24H,7-17H2,1-6H3/t18-,19+,20+,21-,22-/m1/s1
SMILES: CCOC(=O)/C=C/[C@@H]1[C@@H](C(=O)N1C2=CC=C(C=C2)OC)N=[N+]=[N-]
InChI: InChI=1S/C15H16N4O4/c1-3-23-13(20)9-8-12-14(17-18-16)15(21)19(12)10-4-6-11(22-2)7-5-10/h4-9,12,14H,3H2,1-2H3/b9-8+/t12-,14+/m1/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@]2(C3=CC=CC=C3[C@@]1(O2)C4=CC=CC=C4)SC)C(=O)OC
InChI: InChI=1S/C21H20O5S/c1-24-18(22)16-17(19(23)25-2)21(27-3)15-12-8-7-11-14(15)20(16,26-21)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-,20+,21+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2C[C@@H]2NC3=CC(=NC(=N3)N)Cl)C
InChI: InChI=1S/C12H17ClN4O2/c1-12(2)18-5-8(19-12)6-3-7(6)15-10-4-9(13)16-11(14)17-10/h4,6-8H,3,5H2,1-2H3,(H3,14,15,16,17)/t6-,7+,8-/m1/s1
SMILES: CCCN(CC(=O)N(C[C@@H]1CCCO1)CC2=CC=CO2)C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4
InChI: InChI=1S/C25H32N2O4/c1-2-12-26(25(29)23-15-22(23)19-8-4-3-5-9-19)18-24(28)27(16-20-10-6-13-30-20)17-21-11-7-14-31-21/h3-6,8-10,13,21-23H,2,7,11-12,14-18H2,1H3/t21-,22-,23+/m0/s1
SMILES: C[C@H]\1[C@H]2O[C@@H]([C@H](C=C2)O)COC(=O)[C@@H](NC(=O)C/C=C/[C@H]([C@H]3O[C@@H]([C@H](C=C3)O)COC(=O)[C@@H](NC(=O)C/C=C1)C)C)C
InChI: InChI=1S/C30H42N2O10/c1-17-7-5-9-27(35)31-19(3)30(38)40-16-26-22(34)12-14-24(42-26)18(2)8-6-10-28(36)32-20(4)29(37)39-15-25-21(33)11-13-23(17)41-25/h5-8,11-14,17-26,33-34H,9-10,15-16H2,1-4H3,(H,31,35)(H,32,36)/b7-5+,8-6+/t17-,18-,19+,20+,21+,22+,23+,24+,25-,26-/m1/s1
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@]45[C@@]3(CC[C@H]4C5)C)C
InChI: InChI=1S/C28H42O/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28-16-20(28)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22?,23-,24-,26+,27+,28-/m0/s1
SMILES: CC(=O)O[C@H]1CO[C@H]([C@@H]([C@@H]1OC(=O)C)O)OC(=O)C
InChI: InChI=1S/C11H16O8/c1-5(12)17-8-4-16-11(19-7(3)14)9(15)10(8)18-6(2)13/h8-11,15H,4H2,1-3H3/t8-,9+,10+,11-/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=C6)Cl)Cl)C7=CC=C(C=C7)OC)C8=CC=CC=C8
InChI: InChI=1S/C39H33Cl2N5O6/c1-21-17-23(18-22(2)34(21)47)33-28-15-16-43-37(50)44(26-7-5-4-6-8-26)38(51)46(43)32(28)20-29-35(48)45(42-31-14-11-25(40)19-30(31)41)36(49)39(29,33)24-9-12-27(52-3)13-10-24/h4-15,17-19,29,32-33,42,47H,16,20H2,1-3H3/t29-,32+,33-,39+/m0/s1
SMILES: CCSCCOC(=O)C1=C(N=C2CCCC(=O)[C@H]2[C@H]1C3=CN=CC=C3)C
InChI: InChI=1S/C20H24N2O3S/c1-3-26-11-10-25-20(24)17-13(2)22-15-7-4-8-16(23)19(15)18(17)14-6-5-9-21-12-14/h5-6,9,12,18-19H,3-4,7-8,10-11H2,1-2H3/t18-,19-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(C2=S)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H17FN2O3S2/c1-24-15-8-6-14(7-9-15)21-17-11-26(22,23)10-16(17)20(18(21)25)13-4-2-12(19)3-5-13/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
SMILES: CCC1(O[C@@H]2C[C@@]3([C@H](C([C@@H]2O1)O)OC(O3)(C)C)C(=O)OC)CC
InChI: InChI=1S/C16H26O7/c1-6-15(7-2)20-9-8-16(13(18)19-5)12(10(17)11(9)21-15)22-14(3,4)23-16/h9-12,17H,6-8H2,1-5H3/t9-,10?,11-,12+,16-/m1/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)SC)CCCCO)CCCCO)OCC=C)N(CC6=CC=C(C=C6)F)C(=O)OC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C50H56FN3O10S/c1-4-28-60-50-46(53(32-33-12-14-35(51)15-13-33)49(57)63-38-18-16-36(17-19-38)54(58)59)31-44(52-61-5-2)42-29-34(10-6-8-26-55)41(11-7-9-27-56)47(48(42)50)43-30-39(22-25-45(43)64-50)62-37-20-23-40(65-3)24-21-37/h4,12-25,29-30,34,41,46-48,55-56H,1,5-11,26-28,31-32H2,2-3H3/t34-,41+,46-,47+,48+,50+/m0/s1
SMILES: C/C(=N/NC(=O)C1=CC=CC=N1)/C2=CC=C(C=C2)N3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C22H22N4O3/c1-14(24-25-20(27)19-8-4-5-13-23-19)15-9-11-16(12-10-15)26-21(28)17-6-2-3-7-18(17)22(26)29/h4-5,8-13,17-18H,2-3,6-7H2,1H3,(H,25,27)/b24-14-/t17-,18-/m1/s1
SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI: InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
SMILES: C[C@H]1C/C=C\C[C@@H]([C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=O)OC/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C24H35NO5S/c1-14(11-18-13-31-17(4)25-18)12-30-23(29)19-10-8-7-9-15(2)20(26)16(3)21(27)24(5,6)22(19)28/h7-8,11,13,15-16,19-20,22,26,28H,9-10,12H2,1-6H3/b8-7-,14-11+/t15-,16+,19-,20-,22-/m0/s1
SMILES: C1=CC(=CC=C1[C@@H]2[C@@H](C(=S)NC(=C2C#N)N)C(=O)N)Br
InChI: InChI=1S/C13H11BrN4OS/c14-7-3-1-6(2-4-7)9-8(5-15)11(16)18-13(20)10(9)12(17)19/h1-4,9-10H,16H2,(H2,17,19)(H,18,20)/t9-,10+/m0/s1
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)N)O
InChI: InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/b15-14+/t20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[N+](=O)[O-])F)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C20H22FNO12/c1-9(23)29-8-16-17(30-10(2)24)18(31-11(3)25)19(32-12(4)26)20(34-16)33-15-6-5-13(22(27)28)7-14(15)21/h5-7,16-20H,8H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)Br
InChI: InChI=1S/C38H26BrCl2F3N4O5/c39-21-5-9-23(10-6-21)47-33(50)26-14-13-25-27(30(26)35(47)52)16-28-34(51)48(46-32-29(41)15-20(17-45-32)38(42,43)44)36(53)37(28,19-3-7-22(40)8-4-19)31(25)18-1-11-24(49)12-2-18/h1-13,15,17,26-28,30-31,49H,14,16H2,(H,45,46)/t26-,27+,28-,30-,31-,37+/m0/s1
SMILES: CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)N)(F)F
InChI: InChI=1S/C14H15F2NO8S/c1-26(20,21)25-12-14(15,16)10(24-13(17)19)9(23-12)7-22-11(18)8-5-3-2-4-6-8/h2-6,9-10,12H,7H2,1H3,(H2,17,19)/t9-,10-,12?/m1/s1
SMILES: CC1=CC(=NO1)NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C18H21N3O6/c1-8-5-12(20-27-8)19-13(22)7-26-18(25)9(2)21-16(23)14-10-3-4-11(6-10)15(14)17(21)24/h5,9-11,14-15H,3-4,6-7H2,1-2H3,(H,19,20,22)/t9-,10-,11+,14-,15+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H](N=C2[C]3[CH][CH][CH][CH]3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H23N2O2S/c1-20-16-18-24(19-17-20)32(30,31)29-26(22-12-6-3-7-13-22)25(21-10-4-2-5-11-21)28-27(29)23-14-8-9-15-23/h2-19,25-26H,1H3/t25-,26-/m1/s1
SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1[C@@H]([C@@H](O[C@@H](O1)C2=CC=C(C=C2)C3=CC=CC(=C3)CNC(=O)NC45CC6CC(C4)CC(C6)C5)C7=CC=C(C=C7)CO)C
InChI: InChI=1S/C53H77N3O4/c1-4-6-8-10-12-14-27-56(28-15-13-11-9-7-5-2)37-49-39(3)50(46-21-19-40(38-57)20-22-46)60-51(59-49)47-25-23-45(24-26-47)48-18-16-17-41(32-48)36-54-52(58)55-53-33-42-29-43(34-53)31-44(30-42)35-53/h16-26,32,39,42-44,49-51,57H,4-15,27-31,33-38H2,1-3H3,(H2,54,55,58)/t39-,42?,43?,44?,49+,50+,51+,53?/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC=C)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC
InChI: InChI=1S/C24H26O7/c1-4-15-28-24-21(31-23(26)18-13-9-6-10-14-18)20(19(27-3)16(2)29-24)30-22(25)17-11-7-5-8-12-17/h4-14,16,19-21,24H,1,15H2,2-3H3/t16-,19-,20+,21+,24+/m0/s1
SMILES: CCOC(=O)C1=C(OC2=C1C(=O)N(C=N2)CC(=O)N[C@@H]3CCC[C@@H]([C@H]3C)C)C
InChI: InChI=1S/C20H27N3O5/c1-5-27-20(26)16-13(4)28-18-17(16)19(25)23(10-21-18)9-15(24)22-14-8-6-7-11(2)12(14)3/h10-12,14H,5-9H2,1-4H3,(H,22,24)/t11-,12+,14+/m0/s1
SMILES: CCN(CC)C(=O)CSC1=NN=C(N1N)SCC(=O)N[C@@H]2CCCC[C@@H]2C
InChI: InChI=1S/C17H30N6O2S2/c1-4-22(5-2)15(25)11-27-17-21-20-16(23(17)18)26-10-14(24)19-13-9-7-6-8-12(13)3/h12-13H,4-11,18H2,1-3H3,(H,19,24)/t12-,13+/m0/s1
SMILES: CCC1(C(=C)[C@@]2(C(=O)C(=C([C@@]2(N1)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC)C(=O)OC)CC
InChI: InChI=1S/C28H29NO5/c1-6-26(7-2)18(3)27(25(32)34-5)23(30)21(24(31)33-4)22(19-14-10-8-11-15-19)28(27,29-26)20-16-12-9-13-17-20/h8-17,29H,3,6-7H2,1-2,4-5H3/t27-,28+/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCCC(C)C)/C(=O)NCCC5=CN=CN5)OC(=O)C)C)O)C
InChI: InChI=1S/C36H57N3O5/c1-21(2)9-8-10-25(33(43)38-16-13-24-19-37-20-39-24)31-27-17-29(42)32-34(5)14-12-28(41)22(3)26(34)11-15-35(32,6)36(27,7)18-30(31)44-23(4)40/h19-22,26-30,32,41-42H,8-18H2,1-7H3,(H,37,39)(H,38,43)/b31-25+/t22-,26-,27-,28+,29+,30-,32?,34-,35-,36-/m0/s1
SMILES: CC1=C(C(=O)C(=C2C1=N[C@H]3[C@@H]2C=CC=C3OC)OC)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI: InChI=1S/C16H17NO3.3CO.Fe/c1-8-9(2)15(18)16(20-4)12-10-6-5-7-11(19-3)14(10)17-13(8)12;3*1-2;/h5-7,10,14H,1-4H3;;;;/t10-,14+;;;;/m1..../s1
SMILES: COC1=CC(=C(C=C1)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)OC
InChI: InChI=1S/C24H24N2O5/c1-30-17-8-9-18(19(12-17)31-2)25-22(27)15-4-3-5-16(11-15)26-23(28)20-13-6-7-14(10-13)21(20)24(26)29/h3-5,8-9,11-14,20-21H,6-7,10H2,1-2H3,(H,25,27)/t13-,14+,20-,21-/m0/s1
SMILES: C1=CC=C2C(=C1)C=C[C@H]3N2[C@@H]([C@@H]([C@@]34C5=CC=CC=C5NC4=O)C(=O)C6=CC=NC=C6)C(=O)C7=CC=CC=C7Cl
InChI: InChI=1S/C32H22ClN3O3/c33-23-10-4-2-8-21(23)30(38)28-27(29(37)20-15-17-34-18-16-20)32(22-9-3-5-11-24(22)35-31(32)39)26-14-13-19-7-1-6-12-25(19)36(26)28/h1-18,26-28H,(H,35,39)/t26-,27-,28+,32-/m1/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@@H]2CN(C[C@@H]2OCC)C3=CN=CC=C3)CC)C4=C(C=C(C=C4)OC)Cl
InChI: InChI=1S/C26H32ClN5O2/c1-5-21-25(19-11-10-18(33-4)13-20(19)27)29-22(6-2)26(30-21)31-23-15-32(16-24(23)34-7-3)17-9-8-12-28-14-17/h8-14,23-24H,5-7,15-16H2,1-4H3,(H,30,31)/t23-,24+/m1/s1
SMILES: CC(=O)CC(=O)O[C@@H]1[C@@H](C[C@H]2C[C@@H]1C2(C)C)CC3=CC=C(C=C3)OC
InChI: InChI=1S/C21H28O4/c1-13(22)9-19(23)25-20-15(11-16-12-18(20)21(16,2)3)10-14-5-7-17(24-4)8-6-14/h5-8,15-16,18,20H,9-12H2,1-4H3/t15-,16+,18+,20-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(CC=O)O[C@H]([C@H](C(=O)OC(C)C)O)C(=O)OC(C)C
InChI: InChI=1S/C17H28O7/c1-9(2)22-16(20)14(19)15(17(21)23-10(3)4)24-13(6-7-18)12-8-11(12)5/h7,9-15,19H,6,8H2,1-5H3/t11-,12-,13?,14-,15-/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@@H]1C(=O)CC(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C23H26O3/c1-2-26-23(25)21-16-20(21)22(24)15-19(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-21H,2,13-16H2,1H3/t20-,21-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)N/N=C\C2=CC(=C(C(=C2)OC)[O-])[N+](=O)[O-]
InChI: InChI=1S/C16H22N4O4S/c1-10-5-3-4-6-12(10)18-16(25)19-17-9-11-7-13(20(22)23)15(21)14(8-11)24-2/h7-10,12,21H,3-6H2,1-2H3,(H2,18,19,25)/p-1/b17-9-/t10-,12-/m0/s1
SMILES: C/C=C/[C@H](/C(=C/I)/C(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)O
InChI: InChI=1S/C17H27IO3/c1-5-6-15(19)14(10-18)17(20)21-16-9-12(4)7-8-13(16)11(2)3/h5-6,10-13,15-16,19H,7-9H2,1-4H3/b6-5+,14-10-/t12-,13+,15-,16-/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)CCCCCNC(=O)C)CN5CCN(CC5)CC6=CC=CC=C6
InChI: InChI=1S/C45H56N4O5/c1-33-42(31-49-27-25-48(26-28-49)30-35-11-5-3-6-12-35)53-45(54-44(33)38-18-16-36(32-50)17-19-38)39-22-20-37(21-23-39)41-14-9-8-13-40(41)29-47-43(52)15-7-4-10-24-46-34(2)51/h3,5-6,8-9,11-14,16-23,33,42,44-45,50H,4,7,10,15,24-32H2,1-2H3,(H,46,51)(H,47,52)/t33-,42+,44+,45+/m1/s1
SMILES: CC[C@H]1C[C@]2([C@@H](C[C@@H]([C@]2(C#C)O)[18F])[C@H]3[C@H]1C4=C(CC3)C=C(C=C4)O)C
InChI: InChI=1S/C22H27FO2/c1-4-13-12-21(3)18(11-19(23)22(21,25)5-2)17-8-6-14-10-15(24)7-9-16(14)20(13)17/h2,7,9-10,13,17-20,24-25H,4,6,8,11-12H2,1,3H3/t13-,17-,18-,19-,20+,21-,22-/m0/s1/i23-1
SMILES: C[C@@]1(CCC[C@@]2(C1CC(=O)[C@@H]3[C@@H]2[C@@H](C[C@@](C3)(C)C=C)O)C)CO
InChI: InChI=1S/C20H32O3/c1-5-18(2)10-13-14(22)9-16-19(3,12-21)7-6-8-20(16,4)17(13)15(23)11-18/h5,13,15-17,21,23H,1,6-12H2,2-4H3/t13-,15-,16?,17-,18+,19-,20-/m1/s1
SMILES: CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N[C@@H]3CCC[C@H]([C@@H]3C)C
InChI: InChI=1S/C20H27N3O2S/c1-4-23-19(25)15-9-5-6-10-17(15)22-20(23)26-12-18(24)21-16-11-7-8-13(2)14(16)3/h5-6,9-10,13-14,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t13-,14+,16-/m1/s1
SMILES: COC(=O)C1=NN[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C14H10F3N3O4/c1-24-13(23)10-8-9(18-19-10)12(22)20(11(8)21)7-5-3-2-4-6(7)14(15,16)17/h2-5,8-9,18H,1H3/t8-,9+/m0/s1
SMILES: CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H](C[C@H](O4)CO)O)C(=N1)N
InChI: InChI=1S/C13H16N6O3/c1-18-11-9-7(10(14)17-18)3-19(12(9)16-5-15-11)13-8(21)2-6(4-20)22-13/h3,5-6,8,13,20-21H,2,4H2,1H3,(H2,14,17)/t6-,8+,13+/m0/s1
SMILES: CCCOC1=C(C=C(C=C1)C(=O)NNC(=S)N[C@@H]2CCCC[C@H]2C)OC
InChI: InChI=1S/C19H29N3O3S/c1-4-11-25-16-10-9-14(12-17(16)24-3)18(23)21-22-19(26)20-15-8-6-5-7-13(15)2/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,21,23)(H2,20,22,26)/t13-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@@H](CCC2=O)C(=O)[O-])C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C21H23NO5/c1-13-4-7-15(8-5-13)22-19(23)11-9-16(21(24)25)20(22)14-6-10-17(26-2)18(12-14)27-3/h4-8,10,12,16,20H,9,11H2,1-3H3,(H,24,25)/p-1/t16-,20-/m1/s1
SMILES: CC(=O)[C@H]1[C@@H](OC(O1)C2=CC=CC=C2)COCC3=CC=CC=C3
InChI: InChI=1S/C19H20O4/c1-14(20)18-17(13-21-12-15-8-4-2-5-9-15)22-19(23-18)16-10-6-3-7-11-16/h2-11,17-19H,12-13H2,1H3/t17-,18-,19?/m0/s1
SMILES: CC(C)C(CCC(C)C1C(CC2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O)O
InChI: InChI=1S/C42H72O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-34(52)35(31(49)24(17-44)54-37)56-36-33(51)32(50)30(48)23(16-43)53-36/h19-37,43-52H,8-18H2,1-7H3/t20?,21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31-,32+,33-,34-,35+,36+,37+,39?,40?,41?,42?/m1/s1
SMILES: COC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)Cl)O
InChI: InChI=1S/C39H30Cl2FN3O6/c1-51-32-18-20(2-17-31(32)46)34-27-15-16-28-33(37(49)44(35(28)47)26-13-7-23(41)8-14-26)29(27)19-30-36(48)45(43-25-11-9-24(42)10-12-25)38(50)39(30,34)21-3-5-22(40)6-4-21/h2-15,17-18,28-30,33-34,43,46H,16,19H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)CCC5=NC6=CC(=C(C=C6N(C5=O)C)OC)OC)[C@@H]1C7=C(C(=CC=C7)F)O)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C38H35FN6O8/c1-38-23(33(47)44(35(38)49)20-9-6-5-7-10-20)17-27-21(31(38)22-11-8-12-24(39)32(22)46)13-16-43-36(50)42(37(51)45(27)43)15-14-25-34(48)41(2)28-19-30(53-4)29(52-3)18-26(28)40-25/h5-13,18-19,23,27,31,46H,14-17H2,1-4H3/t23-,27+,31+,38+/m0/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC(=C3)C(=O)N[C@H](C)C4=CC=CC=C4
InChI: InChI=1S/C24H24N2O3/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)22(27)25-16(2)17-7-4-3-5-8-17/h3-11,14,16,20-21H,12-13H2,1-2H3,(H,25,27)/t16-,20+,21-/m1/s1
SMILES: C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S/C=C/NC(=O)C)O
InChI: InChI=1S/C20H21N3O7S/c1-11(24)17-15-9-16(31-8-7-21-12(2)25)18(22(15)19(17)26)20(27)30-10-13-3-5-14(6-4-13)23(28)29/h3-8,11,15,17,24H,9-10H2,1-2H3,(H,21,25)/b8-7+/t11-,15+,17-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)N2CCC(CC2)C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C22H31N3OS/c1-15-7-3-4-8-18(15)23-21(26)16(2)25-13-11-17(12-14-25)22-24-19-9-5-6-10-20(19)27-22/h5-6,9-10,15-18H,3-4,7-8,11-14H2,1-2H3,(H,23,26)/t15-,16+,18-/m0/s1
SMILES: CC1=CC[C@@H]2[C@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OCC(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C23H20BrNO4/c1-14-6-11-17-18(12-14)23(28)25(22(17)27)19-4-2-3-5-21(19)29-13-20(26)15-7-9-16(24)10-8-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m1/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCOCC7=CC=CC=C7)OCC=C
InChI: InChI=1S/C55H67N3O13S/c1-3-29-68-55-51(57(25-30-65-31-28-61)54(62)67-33-32-66-37-39-11-5-4-6-12-39)36-49(56-69-38-40-15-17-42(18-16-40)58(63)64)47-34-41(13-7-9-26-59)46(14-8-10-27-60)52(53(47)55)48-35-44(21-24-50(48)71-55)70-43-19-22-45(72-2)23-20-43/h3-6,11-12,15-24,34-35,41,46,51-53,59-61H,1,7-10,13-14,25-33,36-38H2,2H3/t41-,46+,51-,52+,53+,55+/m0/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)NC(=O)C3=CC=C(C=C3)F)O)C
InChI: InChI=1S/C19H17FN2O3/c1-19(2)17(23)16(14-9-11(10-21)3-8-15(14)25-19)22-18(24)12-4-6-13(20)7-5-12/h3-9,16-17,23H,1-2H3,(H,22,24)/t16-,17+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=C(C(=C7)I)O)OC)Cl)C8=C(C(=C(C(=C8F)F)F)F)F)Cl
InChI: InChI=1S/C41H29Cl2F5IN5O6/c1-52(2)20-8-4-18(5-9-20)50-51-19-6-10-21(11-7-19)53-36(56)23-13-12-22-24(27(23)37(53)57)16-40(42)38(58)54(34-32(47)30(45)29(44)31(46)33(34)48)39(59)41(40,43)28(22)17-14-25(49)35(55)26(15-17)60-3/h4-12,14-15,23-24,27-28,55H,13,16H2,1-3H3/t23-,24+,27-,28-,40+,41-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)OC)NC[C@@H]1[C@H](CC[C@@H](O1)CNC(=O)OC(C)(C)C)O
InChI: InChI=1S/C19H36N2O6/c1-12(2)9-14(17(23)25-6)20-11-16-15(22)8-7-13(26-16)10-21-18(24)27-19(3,4)5/h12-16,20,22H,7-11H2,1-6H3,(H,21,24)/t13-,14+,15+,16-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CCC)[C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)[N+](=O)[O-])OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H77N3O10/c1-4-7-8-9-10-11-12-13-14-26-49(59)55(30-5-2)48-38-46(54-66-50-27-17-20-34-62-50)44-35-39(22-15-18-31-57)43(25-16-19-32-58)51-45-37-42(64-41-24-21-23-40(36-41)56(60)61)28-29-47(45)65-53(48,52(44)51)63-33-6-3/h6,21,23-24,28-29,35-37,39,43,48,50-52,57-58H,3-5,7-20,22,25-27,30-34,38H2,1-2H3/t39-,43+,48-,50?,51+,52+,53+/m0/s1
SMILES: C1C[C@@H]2[C@@H](C3=CC=CC=C3O[C@@H]2OC1)NC4=CC=CC=C4
InChI: InChI=1S/C18H19NO2/c1-2-7-13(8-3-1)19-17-14-9-4-5-11-16(14)21-18-15(17)10-6-12-20-18/h1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17-,18+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)OC(=O)C2=C(C(=C(N2)C)C(=O)OC(C)C)C
InChI: InChI=1S/C21H32N2O5/c1-11(2)27-20(25)17-13(4)18(22-14(17)5)21(26)28-15(6)19(24)23-16-10-8-7-9-12(16)3/h11-12,15-16,22H,7-10H2,1-6H3,(H,23,24)/t12-,15-,16+/m0/s1
SMILES: C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)CN(C)CCC(=O)N)C(=O)OCC=C)O
InChI: InChI=1S/C16H23N3O5S/c1-4-7-24-16(23)13-10(8-18(3)6-5-11(17)21)25-15-12(9(2)20)14(22)19(13)15/h4,9,12,15,20H,1,5-8H2,2-3H3,(H2,17,21)/t9-,12+,15-/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)C3=NC=CN=C3C4=NC5=CC=CC=C5S4
InChI: InChI=1S/C21H22N4OS/c26-21(25-12-9-14-5-1-2-6-15(14)13-25)19-18(22-10-11-23-19)20-24-16-7-3-4-8-17(16)27-20/h3-4,7-8,10-11,14-15H,1-2,5-6,9,12-13H2/t14-,15+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=N)C(Cl)(Cl)Cl)N2C(=O)CSCC2=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H21Cl3N2O10S/c1-7(24)29-4-10-14(30-8(2)25)15(31-9(3)26)13(23-11(27)5-34-6-12(23)28)16(32-10)33-17(22)18(19,20)21/h10,13-16,22H,4-6H2,1-3H3/t10-,13-,14-,15-,16+/m1/s1
SMILES: C[C@@H]([C@@H]1[C@@H](C(=O)N1CC2=CC=CC=C2)N3[C@H](COC3=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H40N2O4Si/c1-17(31-32(8,9)25(5,6)7)20-21(27-19(24(2,3)4)16-30-23(27)29)22(28)26(20)15-18-13-11-10-12-14-18/h10-14,17,19-21H,15-16H2,1-9H3/t17-,19+,20+,21-/m0/s1
SMILES: C1CC2=C(C1)C=C(C=C2)NC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C18H23NO/c20-18(11-16-9-12-4-5-15(16)8-12)19-17-7-6-13-2-1-3-14(13)10-17/h6-7,10,12,15-16H,1-5,8-9,11H2,(H,19,20)/t12-,15+,16-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=C(C=C2)OC(F)(F)Cl)O)O)O
InChI: InChI=1S/C13H16ClF2NO5/c1-6-9(18)10(19)11(20)12(21-6)17-7-2-4-8(5-3-7)22-13(14,15)16/h2-6,9-12,17-20H,1H3/t6-,9+,10+,11+,12-/m1/s1
SMILES: CCOC(=O)N(C[C@H]1CCCO1)C[C@@]2(CC[C@@H]3[C@@]2(CCC=C(CC[C@@H](CC4=CC(=C3C=C4)C(=O)C5=CC6=CC=CC=C6S5)O)C)C)O
InChI: InChI=1S/C39H49NO6S/c1-4-45-37(43)40(24-30-11-8-20-46-30)25-39(44)19-17-33-31-16-14-27(21-29(41)15-13-26(2)9-7-18-38(33,39)3)22-32(31)36(42)35-23-28-10-5-6-12-34(28)47-35/h5-6,9-10,12,14,16,22-23,29-30,33,41,44H,4,7-8,11,13,15,17-21,24-25H2,1-3H3/t29-,30+,33-,38-,39+/m0/s1
SMILES: C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=CC=C(C=C5)O)C(=O)O)F.Cl
InChI: InChI=1S/C20H17FN4O4.ClH/c21-15-5-11-17(27)14(20(28)29)8-25(9-1-3-10(26)4-2-9)18(11)23-19(15)24-6-12-13(7-24)16(12)22;/h1-5,8,12-13,16,26H,6-7,22H2,(H,28,29);1H/t12-,13+,16?;
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](CC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)C)COC(=O)C
InChI: InChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1
SMILES: COC1=CC=C(C=C1)NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C#C
InChI: InChI=1S/C18H23N3OS/c1-3-13-12-21-9-8-14(13)10-16(21)11-19-18(23)20-15-4-6-17(22-2)7-5-15/h1,4-7,13-14,16H,8-12H2,2H3,(H2,19,20,23)/p+1/t13-,14-,16+/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCSC6=CC=CC=C6)CCCCO)CCCCO)N(CCOCCO)C(=O)OC7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C53H62N4O14S/c1-2-28-68-53-49(55(24-29-66-30-27-60)52(61)70-41-20-18-40(19-21-41)57(64)65)35-47(54-69-36-37-14-16-39(17-15-37)56(62)63)45-33-38(10-6-8-25-58)44(13-7-9-26-59)50(51(45)53)46-34-42(22-23-48(46)71-53)67-31-32-72-43-11-4-3-5-12-43/h2-5,11-12,14-23,33-34,38,44,49-51,58-60H,1,6-10,13,24-32,35-36H2/t38-,44+,49-,50+,51+,53+/m0/s1
SMILES: CC1=C([C@H]([C@H](O1)C2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)[O-]
InChI: InChI=1S/C19H18O4/c1-12-16(19(20)21)17(13-8-10-15(22-2)11-9-13)18(23-12)14-6-4-3-5-7-14/h3-11,17-18H,1-2H3,(H,20,21)/p-1/t17-,18-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1[Sn](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C14H27OSi.3C6H5.Sn/c1-14(2,3)16(4,5)15-10-13-9-11-6-7-12(13)8-11;3*1-2-4-6-5-3-1;/h9,11-13H,6-8,10H2,1-5H3;3*1-5H;/t11-,12+,13+;;;;/m0..../s1
SMILES: C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O
InChI: InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1
SMILES: C[C@@H]1[C@H](C(=O)C=C([C@@]12C[C@@H](C[C@H]2O)C(=C)C)C)O
InChI: InChI=1S/C15H22O3/c1-8(2)11-6-13(17)15(7-11)9(3)5-12(16)14(18)10(15)4/h5,10-11,13-14,17-18H,1,6-7H2,2-4H3/t10-,11-,13-,14-,15+/m1/s1
SMILES: C[C@@]1\2CC[C@H]3[C@@H]([C@@H]1CC/C2=N/NC(=O)C4=CC(=CC=C4)Cl)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C25H27ClN2O2/c1-25-12-11-20-19-8-6-18(29)14-15(19)5-7-21(20)22(25)9-10-23(25)27-28-24(30)16-3-2-4-17(26)13-16/h2-4,6,8,13-14,20-22,29H,5,7,9-12H2,1H3,(H,28,30)/b27-23-/t20-,21+,22+,25-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O
InChI: InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C(C)C
InChI: InChI=1S/C20H27N3O2S/c1-13(2)23-19(25)15-9-5-7-11-17(15)22-20(23)26-12-18(24)21-16-10-6-4-8-14(16)3/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,21,24)/t14-,16-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NS(=O)(=O)C2=CC3=C4C(=C2)[C@@H](C(=O)N4CCC3)C
InChI: InChI=1S/C19H26N2O3S/c1-12-6-3-4-8-17(12)20-25(23,24)15-10-14-7-5-9-21-18(14)16(11-15)13(2)19(21)22/h10-13,17,20H,3-9H2,1-2H3/t12-,13+,17+/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CC9=CC=C(C=C9)F
InChI: InChI=1S/C33H31FN2O3/c34-22-10-7-20(8-11-22)18-36-25-4-2-1-3-23(25)24-16-33(38)27-15-21-9-12-26(37)30-28(21)32(33,31(39-30)29(24)36)13-14-35(27)17-19-5-6-19/h1-4,7-12,19,27,31,37-38H,5-6,13-18H2/t27-,31+,32+,33-/m1/s1