EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)OC(=O)/C(=N\OC)/C(=C(Cl)Cl)C3=CSC(=N3)N)C(=O)O)C
InChI: InChI=1S/C16H16Cl2N4O6S2/c1-16(2)9(13(24)25)22-11(23)8(12(22)30-16)28-14(26)7(21-27-3)6(10(17)18)5-4-29-15(19)20-5/h4,8-9,12H,1-3H3,(H2,19,20)(H,24,25)/b21-7-/t8-,9+,12-/m1/s1
SMILES: C[C@]12[C@@H]([C@@H]([C@](O1)(C(=O)N2[C@@H](CC3=CC=CC=C3)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C22H25NO10/c1-21-14(17(25)30-3)15(18(26)31-4)22(33-21,20(28)32-5)19(27)23(21)13(16(24)29-2)11-12-9-7-6-8-10-12/h6-10,13-15H,11H2,1-5H3/t13-,14-,15+,21+,22-/m0/s1
SMILES: CC1=CC(=C2C(=C1)SC(=N2)NC(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)C
InChI: InChI=1S/C20H23N3O3S/c1-11-9-12(2)17-15(10-11)27-20(22-17)21-16(24)7-8-23-18(25)13-5-3-4-6-14(13)19(23)26/h9-10,13-14H,3-8H2,1-2H3,(H,21,22,24)/t13-,14+
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC(=CC=C5)O
InChI: InChI=1S/C23H18N2O4/c26-18-13-7-8-15(14-18)20-19-21(29-25(20)17-11-5-2-6-12-17)23(28)24(22(19)27)16-9-3-1-4-10-16/h1-14,19-21,26H/t19-,20-,21-/m1/s1
SMILES: C1[C@@H](N(C[C@H]([C@@H]1O)O)C[C@@H]([C@@H](CO)OS(=O)(=O)O)O)CO
InChI: InChI=1S/C10H21NO9S/c12-4-6-1-7(14)8(15)2-11(6)3-9(16)10(5-13)20-21(17,18)19/h6-10,12-16H,1-5H2,(H,17,18,19)/t6-,7-,8-,9+,10-/m1/s1
SMILES: CCC1=CC=CC=C1NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@@H]4C3
InChI: InChI=1S/C19H21NO5/c1-2-10-5-3-4-6-13(10)20-15(21)9-24-18(22)16-11-7-12-14(8-11)25-19(23)17(12)16/h3-6,11-12,14,16-17H,2,7-9H2,1H3,(H,20,21)/t11-,12+,14-,16+,17+/m1/s1
SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@@H](N[C@@]3([C@@H]2C1=O)C4=CC=CC=C4NC3=O)CCC(=O)O
InChI: InChI=1S/C20H23N3O5/c1-3-10(2)23-17(26)15-13(8-9-14(24)25)22-20(16(15)18(23)27)11-6-4-5-7-12(11)21-19(20)28/h4-7,10,13,15-16,22H,3,8-9H2,1-2H3,(H,21,28)(H,24,25)/t10-,13-,15+,16-,20+/m0/s1
SMILES: COC(=O)C1=NN[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C13H10N4O6/c1-23-13(20)10-8-9(14-15-10)12(19)16(11(8)18)6-4-2-3-5-7(6)17(21)22/h2-5,8-9,14H,1H3/t8-,9-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@@H]([C@H](O[C@H]2N3C=CC(=O)NC3=O)CO)OC(O1)(C)C
InChI: InChI=1S/C14H20N2O6/c1-7-10-11(22-14(2,3)21-7)8(6-17)20-12(10)16-5-4-9(18)15-13(16)19/h4-5,7-8,10-12,17H,6H2,1-3H3,(H,15,18,19)/t7-,8-,10-,11-,12-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)OC)C)O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H34O8/c1-12-8-18-23(31-7,20(12)29)10-16(11-26)9-17-19-22(5,6)25(19,33-15(4)28)21(32-14(3)27)13(2)24(17,18)30/h8-9,13,17-19,21,26,30H,10-11H2,1-7H3/t13-,17+,18-,19-,21-,23-,24-,25-/m1/s1
SMILES: CCCCNC(=O)O[C@H]1[C@H](SC2=C(C=CC(=C2)OC)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C26H35N3O5S/c1-6-7-14-27-26(31)34-23-24(18-8-10-19(32-4)11-9-18)35-22-17-20(33-5)12-13-21(22)29(25(23)30)16-15-28(2)3/h8-13,17,23-24H,6-7,14-16H2,1-5H3,(H,27,31)/t23-,24+/m0/s1
SMILES: CC(=C1[C@H]2C=C[C@@H]1[C@@]3([C@H]2OC(=N3)C4=CC=CC=C4)[N+](=O)[O-])C
InChI: InChI=1S/C17H16N2O3/c1-10(2)14-12-8-9-13(14)17(19(20)21)15(12)22-16(18-17)11-6-4-3-5-7-11/h3-9,12-13,15H,1-2H3/t12-,13+,15+,17+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)C2=C[C@@H]3[C@@H]4[C@H]([C@H](N3C=C2)C(=O)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=CC=CC=C6F
InChI: InChI=1S/C30H20ClFN2O4/c31-20-12-10-18(11-13-20)28(36)26-25-24(29(37)34(30(25)38)22-9-5-4-8-21(22)32)23-16-19(14-15-33(23)26)27(35)17-6-2-1-3-7-17/h1-16,23-26H/t23-,24-,25-,26+/m1/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+]4CCN(CC4)C5=NC=CC=N5)O)C
InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-16-13-18-19(20(28)23(15,16)2)17(21(29)30-18)14-26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4,6-8,15,17-20,28H,3,5,9-14H2,1-2H3/p+1/t15-,17-,18+,19+,20-,23+/m0/s1
SMILES: C[C@H]1[C@@H](CC[C@@H](O1)Br)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI: InChI=1S/C21H22BrNO3/c1-13-19(10-11-20(22)26-13)23-21(24)25-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-20H,10-12H2,1H3,(H,23,24)/t13-,19+,20+/m0/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@@H]3CCCC[C@@]3(CCN2CC(=O)NC4=CC=CC=C4)O
InChI: InChI=1S/C24H30N2O3/c1-29-21-13-6-5-11-19(21)23-20-12-7-8-14-24(20,28)15-16-26(23)17-22(27)25-18-9-3-2-4-10-18/h2-6,9-11,13,20,23,28H,7-8,12,14-17H2,1H3,(H,25,27)/t20-,23-,24-/m0/s1
SMILES: CC[C@@H](C)OC(=O)C1=C(NC2=C([C@@H]1C3=CC=C(C=C3)N(C)C)C(=O)[C@@H]([C@@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C26H34N2O5/c1-8-15(3)33-26(31)21-16(4)27-19-13-14(2)20(25(30)32-7)24(29)23(19)22(21)17-9-11-18(12-10-17)28(5)6/h9-12,14-15,20,22,27H,8,13H2,1-7H3/t14-,15-,20-,22-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)C[C@@H]2[C@H](C[C@H]([C@@H]2C[Se]C3=CC=CC=C3)O)[Si](C)(C)C4=CC=CC=C4
InChI: InChI=1S/C28H34O3SSeSi/c1-21-14-16-22(17-15-21)32(30,31)19-25-26(20-33-23-10-6-4-7-11-23)27(29)18-28(25)34(2,3)24-12-8-5-9-13-24/h4-17,25-29H,18-20H2,1-3H3/t25-,26+,27+,28-/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30+,31+,32+,33-,35-,41+,42-,43+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCNC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C24H33N3O14P2/c1-16-13-27(23(30)26-22(16)29)20-12-18(19(39-20)15-38-43(35,36)41-42(32,33)34)40-21(28)10-6-3-7-11-25-24(31)37-14-17-8-4-2-5-9-17/h2,4-5,8-9,13,18-20H,3,6-7,10-12,14-15H2,1H3,(H,25,31)(H,35,36)(H,26,29,30)(H2,32,33,34)/t18-,19+,20+/m0/s1
SMILES: C1[C@H]([C@@]12C(=O)OC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C17H12ClNO2/c18-13-8-6-11(7-9-13)14-10-17(14)16(20)21-15(19-17)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,17+/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@@]13[C@@H](N(C4=CC=CC=C34)C)OC2=O)C
InChI: InChI=1S/C16H17NO3/c1-15(2)8-11(18)12-13(19)20-14-16(12,15)9-6-4-5-7-10(9)17(14)3/h4-7,12,14H,8H2,1-3H3/t12-,14-,16-/m0/s1
SMILES: CC(=O)OCC(=O)[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)CO4)Br)C
InChI: InChI=1S/C24H33BrO6/c1-14(27)29-11-20(28)19-4-3-17-16-9-21-24(25)10-15(31-13-26)5-8-23(24,12-30-21)18(16)6-7-22(17,19)2/h13,15-19,21H,3-12H2,1-2H3/t15-,16-,17-,18-,19+,21+,22-,23-,24-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COCO[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2OP(=O)(O)O)CO)O)O)O)O
InChI: InChI=1S/C16H30NO15P/c1-6(19)17-9-12(22)11(21)8(31-15(9)27-2)4-28-5-29-14-13(23)10(20)7(3-18)30-16(14)32-33(24,25)26/h7-16,18,20-23H,3-5H2,1-2H3,(H,17,19)(H2,24,25,26)/t7-,8-,9-,10+,11-,12-,13+,14-,15-,16-/m1/s1
SMILES: C[C@@]12CC[C@@]34CCC(C(C3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC(=O)C(C6(C)C)(Br)Br)C)C)OC4)(C)C
InChI: InChI=1S/C30H46Br2O2/c1-24(2)12-14-29-15-13-27(6)18(22(29)23(24)34-17-29)8-9-20-26(5)16-21(33)30(31,32)25(3,4)19(26)10-11-28(20,27)7/h18-20,22-23H,8-17H2,1-7H3/t18-,19+,20-,22?,23?,26+,27-,28-,29-/m1/s1
SMILES: CN1[C@H]([C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2)OC)O)O)O)CO
InChI: InChI=1S/C13H19NO5/c1-14-8(6-15)12(17)13(18)11(14)7-3-4-10(19-2)9(16)5-7/h3-5,8,11-13,15-18H,6H2,1-2H3/t8-,11-,12-,13-/m0/s1
SMILES: CC1(C[C@@]2([C@H](CC3=C(O2)C=CC4=CC=CC=C34)C([NH2+]1)(C)C)[NH+]5CCOCC5)C
InChI: InChI=1S/C24H32N2O2/c1-22(2)16-24(26-11-13-27-14-12-26)21(23(3,4)25-22)15-19-18-8-6-5-7-17(18)9-10-20(19)28-24/h5-10,21,25H,11-16H2,1-4H3/p+2/t21-,24-/m1/s1
SMILES: CC(=CCC/C(=C/CCC1[C@H]2CC[C@@H]3[C@H]2[C@@H](O[C@H]3OC)OC1O)/C)C
InChI: InChI=1S/C21H34O4/c1-13(2)7-5-8-14(3)9-6-10-16-15-11-12-17-18(15)21(24-19(16)22)25-20(17)23-4/h7,9,15-22H,5-6,8,10-12H2,1-4H3/b14-9+/t15-,16?,17-,18+,19?,20-,21-/m1/s1
SMILES: C1=CN(C(=O)N=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)F
InChI: InChI=1S/C9H11FN2O4/c10-6-7(14)5(4-13)16-8(6)12-3-1-2-11-9(12)15/h1-3,5-8,13-14H,4H2/t5-,6-,7-,8-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)O)C5=C(C=CC(=C5)C#CCCO)NC4=O)C6=CC(=CC=C6)OCCO)C7=CC=CC=C7
InChI: InChI=1S/C39H34N2O8/c42-19-8-7-10-24-17-18-30-29(22-24)39(38(47)40-30)31(36(44)45)33-37(46)49-34(26-13-5-2-6-14-26)32(25-11-3-1-4-12-25)41(33)35(39)27-15-9-16-28(23-27)48-21-20-43/h1-6,9,11-18,22-23,31-35,42-43H,8,19-21H2,(H,40,47)(H,44,45)/t31-,32-,33-,34+,35+,39-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OCCOC(=O)C2=NC3=CC=CC=C3N=C2)NCC4=CC=C(C=C4)CN[C@@H]5C[C@@H](O[C@@H]([C@H]5O)C)OCCOC(=O)C6=NC7=CC=CC=C7N=C6)O
InChI: InChI=1S/C42H48N6O10/c1-25-39(49)33(19-37(57-25)53-15-17-55-41(51)35-23-45-29-7-3-5-9-31(29)47-35)43-21-27-11-13-28(14-12-27)22-44-34-20-38(58-26(2)40(34)50)54-16-18-56-42(52)36-24-46-30-8-4-6-10-32(30)48-36/h3-14,23-26,33-34,37-40,43-44,49-50H,15-22H2,1-2H3/t25-,26-,33-,34-,37-,38-,39-,40-/m1/s1
SMILES: CC1([C@@H]2[C@H](C3=CC=CC=C31)OC(=N2)C4=CC=CC=C4F)C
InChI: InChI=1S/C18H16FNO/c1-18(2)13-9-5-3-7-11(13)15-16(18)20-17(21-15)12-8-4-6-10-14(12)19/h3-10,15-16H,1-2H3/t15-,16-/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)N/N=C\C2=CC(=CC=C2)[N+](=O)[O-])C=C(Cl)Cl)C
InChI: InChI=1S/C15H15Cl2N3O3/c1-15(2)11(7-12(16)17)13(15)14(21)19-18-8-9-4-3-5-10(6-9)20(22)23/h3-8,11,13H,1-2H3,(H,19,21)/b18-8-/t11-,13-/m0/s1
SMILES: COC1=CS[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)NC(=O)COC3=CC=CC=C3
InChI: InChI=1S/C16H16N2O6S/c1-23-10-8-25-15-12(14(20)18(15)13(10)16(21)22)17-11(19)7-24-9-5-3-2-4-6-9/h2-6,8,12-13,15H,7H2,1H3,(H,17,19)(H,21,22)/t12-,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=C(C=C3)C4=CC=CC(=C4)CNC(=O)CCC(=O)O)CN5CCCCCCC5
InChI: InChI=1S/C37H46N2O6/c1-26-33(24-39-20-5-3-2-4-6-21-39)44-37(45-36(26)30-12-10-27(25-40)11-13-30)31-16-14-29(15-17-31)32-9-7-8-28(22-32)23-38-34(41)18-19-35(42)43/h7-17,22,26,33,36-37,40H,2-6,18-21,23-25H2,1H3,(H,38,41)(H,42,43)/t26-,33+,36+,37+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)N4CCOCC4
InChI: InChI=1S/C20H25N3O4/c24-18(13-23-19(25)16-3-1-2-4-17(16)20(23)26)21-14-5-7-15(8-6-14)22-9-11-27-12-10-22/h5-8,16-17H,1-4,9-13H2,(H,21,24)/t16-,17+
SMILES: C[C@H](CNC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)N4C)C)C)C5=CC=CC=C5
InChI: InChI=1S/C29H40N2O2/c1-19(20-8-6-5-7-9-20)18-30-27(33)24-12-11-22-21-10-13-25-29(3,17-15-26(32)31(25)4)23(21)14-16-28(22,24)2/h5-9,15,17,19,21-25H,10-14,16,18H2,1-4H3,(H,30,33)/t19-,21+,22+,23+,24-,25-,28+,29-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]([C@@H]1[C@H](OC(O1)(C)C)[C@@H]2COC(O2)(C)C)C3=[N+](C=CS3)C
InChI: InChI=1S/C21H38NO5SSi/c1-9-29(10-2,11-3)27-18(19-22(8)12-13-28-19)17-16(25-21(6,7)26-17)15-14-23-20(4,5)24-15/h12-13,15-18H,9-11,14H2,1-8H3/q+1/t15-,16+,17-,18+/m0/s1
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C6=NSC(=N6)NC(=O)OC(C)(C)C)SC1)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C49H44N6O7S2/c1-31-30-63-44-38(43(57)55(44)39(31)45(58)60-40(32-20-10-5-11-21-32)33-22-12-6-13-23-33)50-42(56)37(41-51-46(64-54-41)52-47(59)61-48(2,3)4)53-62-49(34-24-14-7-15-25-34,35-26-16-8-17-27-35)36-28-18-9-19-29-36/h5-29,38,40,44H,30H2,1-4H3,(H,50,56)(H,51,52,54,59)/b53-37-/t38-,44-/m1/s1
SMILES: COC1=CC(=C(C=C1[C@H]2C=CC[C@@H]([C@H]2C(=O)/C=C(/C=C/C3=CC(=C(C=C3)O)OC)\O)C4=CC(=C(C=C4)O)OC)OC)OC
InChI: InChI=1S/C34H36O9/c1-39-29-19-33(43-5)32(42-4)18-25(29)24-8-6-7-23(21-11-14-27(37)31(16-21)41-3)34(24)28(38)17-22(35)12-9-20-10-13-26(36)30(15-20)40-2/h6,8-19,23-24,34-37H,7H2,1-5H3/b12-9+,22-17-/t23-,24-,34-/m1/s1
SMILES: C[C@@H](CO)[C@@H]1[C@H](C(=O)N1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C14H29NO3Si/c1-9(8-16)12-11(13(17)15-12)10(2)18-19(6,7)14(3,4)5/h9-12,16H,8H2,1-7H3,(H,15,17)/t9-,10+,11+,12+/m0/s1
SMILES: CC1(OCC2=C(C(=O)[C@H]3[C@@H]([C@H]2O1)O3)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C17H28O5Si/c1-16(2,3)23(6,7)20-9-10-11-8-19-17(4,5)22-13(11)15-14(21-15)12(10)18/h13-15H,8-9H2,1-7H3/t13-,14-,15+/m0/s1
SMILES: C1CC2CC1CC2CC(=O)N(CC(F)(F)F)[C@@H]3C=C([C@H]4[C@@H]([C@H]3O)OC5=CC=CC=C45)C(=O)NCCO
InChI: InChI=1S/C26H31F3N2O5/c27-26(28,29)13-31(21(33)11-16-10-14-5-6-15(16)9-14)19-12-18(25(35)30-7-8-32)22-17-3-1-2-4-20(17)36-24(22)23(19)34/h1-4,12,14-16,19,22-24,32,34H,5-11,13H2,(H,30,35)/t14?,15?,16?,19-,22+,23+,24+/m1/s1
SMILES: CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=C(C=C5)C
InChI: InChI=1S/C32H39N5O3/c1-3-4-16-36-27(19-23-12-10-21(2)11-13-23)29(38)30(39)28(18-22-8-6-5-7-9-22)37(32(36)40)20-24-14-15-26-25(17-24)31(33)35-34-26/h5-15,17,27-30,38-39H,3-4,16,18-20H2,1-2H3,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
SMILES: C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)[C@H](CO)SC[C@H](C(=O)O)N
InChI: InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32+,33+,34+,35-,37+,38-,39+,41+,42+,43+,44+,45+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C)C)C)O
InChI: InChI=1S/C25H27N3O6/c1-5-34-19-11-14(6-7-18(19)29)21-15-8-9-27-23(32)26(4)24(33)28(27)17(15)12-16-22(31)13(2)10-20(30)25(16,21)3/h6-8,10-11,16-17,21,29H,5,9,12H2,1-4H3/t16-,17+,21-,25-/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC=C(C8=CC=CC=C78)O)C(=O)N(C5=O)C9=CC=CC(=C9)C(=O)O
InChI: InChI=1S/C44H35N3O7/c1-24-14-16-27(17-15-24)45-47-40(50)35-23-34-32(18-19-33-37(34)41(51)46(39(33)49)28-11-7-8-25(22-28)42(52)53)38(44(35,43(47)54)26-9-3-2-4-10-26)31-20-21-36(48)30-13-6-5-12-29(30)31/h2-18,20-22,33-35,37-38,45,48H,19,23H2,1H3,(H,52,53)/t33-,34+,35-,37-,38-,44+/m0/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)NS(=O)(=O)C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C35H38N4O7S/c1-25-33(23-37-19-21-38(22-20-37)30-15-17-31(18-16-30)39(41)42)45-35(46-34(25)27-9-7-26(24-40)8-10-27)28-11-13-29(14-12-28)36-47(43,44)32-5-3-2-4-6-32/h2-18,25,33-36,40H,19-24H2,1H3/t25-,33+,34+,35+/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)CN3C=NC4=C(C3=O)C=C(S4)C5=CC=CC=C5
InChI: InChI=1S/C23H25N3O2S/c27-21(25-11-10-16-6-4-5-9-18(16)13-25)14-26-15-24-22-19(23(26)28)12-20(29-22)17-7-2-1-3-8-17/h1-3,7-8,12,15-16,18H,4-6,9-11,13-14H2/t16-,18+/m0/s1
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C18H18N2O3S/c1-11-6-8-12(9-7-11)15-10-24-18(19-15)20-16(21)13-4-2-3-5-14(13)17(22)23/h2-3,6-10,13-14H,4-5H2,1H3,(H,22,23)(H,19,20,21)/p-1/t13-,14+/m1/s1
SMILES: CCOC(=O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@](C3)(C(=O)C4)C)C)C
InChI: InChI=1S/C22H34O3/c1-5-25-18(24)21(4)10-6-9-20(3)15(21)8-12-22-13-17(23)19(2,14-22)11-7-16(20)22/h15-16H,5-14H2,1-4H3/t15-,16-,19-,20+,21+,22-/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=C(C(=CC=C4)F)O)C(=O)N(C3=O)C5=CC=C(C=C5)Br)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)Br
InChI: InChI=1S/C32H23Br2FN2O5/c33-15-4-8-17(9-5-15)36-29(39)21-13-12-19-22(26(21)31(36)41)14-23-27(25(19)20-2-1-3-24(35)28(20)38)32(42)37(30(23)40)18-10-6-16(34)7-11-18/h1-12,21-23,25-27,38H,13-14H2/t21-,22+,23+,25+,26-,27+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)CCC(=O)O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C32H30ClFN2O9/c1-32-19(29(41)36(31(32)43)15-4-7-21(34)20(33)12-15)13-18-16(26(32)14-10-22(44-2)27(39)23(11-14)45-3)5-6-17-25(18)30(42)35(28(17)40)9-8-24(37)38/h4-5,7,10-12,17-19,25-26,39H,6,8-9,13H2,1-3H3,(H,37,38)/t17-,18+,19-,25-,26-,32+/m0/s1
SMILES: C1[C@H]([C@@H]2[C@@H]([C@H](O1)C(=O)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C20H20O5/c21-20-19-18(23-12-15-9-5-2-6-10-15)17(25-20)16(13-24-19)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17-,18+,19+/m1/s1
SMILES: C[C@H]1C=C([C@H]2[C@H]([C@@]1(CO[C@H]2C3=CC=CC=C3O)CO)C)C
InChI: InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16-,17-,18+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=CC=C3)[C@@H]4C=CC[C@H]5[C@@H]4C(=O)OC5=O
InChI: InChI=1S/C24H21NO5/c1-29-16-12-10-14(11-13-16)21-20(22(26)25(21)15-6-3-2-4-7-15)17-8-5-9-18-19(17)24(28)30-23(18)27/h2-8,10-13,17-21H,9H2,1H3/t17-,18+,19-,20-,21-/m1/s1
SMILES: C[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)Cl)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C16H17ClN2O4/c1-16(15(22)23-3)11-10(13(20)19(2)14(11)21)12(18-16)8-4-6-9(17)7-5-8/h4-7,10-12,18H,1-3H3/p+1/t10-,11+,12-,16-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)OC(=O)[C@@H]4CC(=O)N(C4)C5=CC=CC=C5
InChI: InChI=1S/C25H22N2O5/c28-22-14-16(15-26(22)17-6-2-1-3-7-17)25(31)32-19-12-10-18(11-13-19)27-23(29)20-8-4-5-9-21(20)24(27)30/h1-7,10-13,16,20-21H,8-9,14-15H2/t16-,20-,21+/m1/s1
SMILES: C1C[C@H]2[C@@]34CCN[C@@H]([C@@]3(C1)O)CC5=C4C(=C(C=C5)O)O2
InChI: InChI=1S/C16H19NO3/c18-10-4-3-9-8-11-16(19)5-1-2-12-15(16,6-7-17-11)13(9)14(10)20-12/h3-4,11-12,17-19H,1-2,5-8H2/t11-,12+,15-,16-/m1/s1
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O)O
InChI: InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
SMILES: CCCCCCC[C@@H](N1[C@@H]([C@@H](N(C1=O)C)C)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C25H34N2O3S/c1-4-5-6-7-14-19-23(31(29,30)22-17-12-9-13-18-22)27-24(20(2)26(3)25(27)28)21-15-10-8-11-16-21/h8-13,15-18,20,23-24H,4-7,14,19H2,1-3H3/t20-,23-,24-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=C(F)F)C=CC4=C3C=CC(=C4)O
InChI: InChI=1S/C19H20F2O/c1-19-9-8-14-13-5-3-12(22)10-11(13)2-4-15(14)16(19)6-7-17(19)18(20)21/h2-5,10,14-16,22H,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)C(C(=O)O1)(C)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4CC(NC4)C5=CC=C(C=C5)F)C
InChI: InChI=1S/C45H71FN4O10/c1-13-34-45(9)37(50(42(55)60-45)21-15-14-20-49-24-32(47-25-49)30-16-18-31(46)19-17-30)28(4)35(51)26(2)23-44(8,56-12)39(29(5)38(53)43(6,7)41(54)58-34)59-40-36(52)33(48(10)11)22-27(3)57-40/h16-19,26-29,32-34,36-37,39-40,47,52H,13-15,20-25H2,1-12H3/t26-,27-,28+,29+,32?,33+,34-,36-,37-,39-,40+,44-,45-/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C)O
InChI: InChI=1S/C27H23Cl2FN4O6/c1-3-40-20-12-14(4-9-19(20)35)21-17-10-11-32-24(38)31(2)25(39)34(32)18(17)13-26(28)22(36)33(23(37)27(21,26)29)16-7-5-15(30)6-8-16/h4-10,12,18,21,35H,3,11,13H2,1-2H3/t18-,21+,26-,27+/m1/s1
SMILES: C1=CC2=C3C(=C1)[C@H]4[C@@H](C3=CC=C2)[C@@]5([C@]4(C(=O)C(=C(C5=O)Br)Br)Br)Br
InChI: InChI=1S/C18H8Br4O2/c19-13-14(20)16(24)18(22)12-9-6-2-4-7-3-1-5-8(10(7)9)11(12)17(18,21)15(13)23/h1-6,11-12H/t11-,12+,17-,18+
SMILES: CC1=CC(=CC(=C1)NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)C4=CC=C(C=C4)OC)C
InChI: InChI=1S/C26H31N3O4/c1-16-12-17(2)14-19(13-16)27-24(30)15-23-25(31)28-21-6-4-5-7-22(21)29(23)26(32)18-8-10-20(33-3)11-9-18/h8-14,21-23H,4-7,15H2,1-3H3,(H,27,30)(H,28,31)/t21-,22-,23-/m0/s1
SMILES: C1CC[C@]2([C@H](C1)[C@@H]([C@H]3CCC[C@@H]2C3=O)C4=CC=CC=C4)O
InChI: InChI=1S/C19H24O2/c20-18-14-9-6-11-16(18)19(21)12-5-4-10-15(19)17(14)13-7-2-1-3-8-13/h1-3,7-8,14-17,21H,4-6,9-12H2/t14-,15-,16-,17-,19-/m1/s1
SMILES: C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@@H]([C@@]67[C@@]4(O6)C(=O)C=C[C@@H]7O)O)OC3=CC=C2
InChI: InChI=1S/C20H14O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15-17,21,23H/t12-,15+,16-,17+,18-,19-/m0/s1
SMILES: C[C@@]12CCC(=O)C=C1C=C[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]45CCC(=O)O5)C
InChI: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17-,18+,20+,21-,22-/m0/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5C(=O)OC(C)(C)C
InChI: InChI=1S/C41H48O7S/c1-5-49-40-38(46-28-33-23-15-16-24-34(33)39(42)48-41(2,3)4)37(45-27-32-21-13-8-14-22-32)36(44-26-31-19-11-7-12-20-31)35(47-40)29-43-25-30-17-9-6-10-18-30/h6-24,35-38,40H,5,25-29H2,1-4H3/t35-,36-,37+,38-,40+/m1/s1
SMILES: C=CC1(CCCCCC1)[C@@H](C(=O)N2[C@@H](C[C@H]3[C@@H]2C3)C#N)N
InChI: InChI=1S/C17H25N3O/c1-2-17(7-5-3-4-6-8-17)15(19)16(21)20-13(11-18)9-12-10-14(12)20/h2,12-15H,1,3-10,19H2/t12-,13+,14+,15-/m1/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)O[C@@H]([C@H](C3(F)F)OC(=O)C)C4=CC=CC=C4)C
InChI: InChI=1S/C20H18F2N2O3/c1-11-12(2)24-10-9-15-17(19(24)23-11)27-16(14-7-5-4-6-8-14)18(20(15,21)22)26-13(3)25/h4-10,16,18H,1-3H3/t16-,18-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@@]45[C@@]3([C@@H]4CC(=O)C5(C)C)C)O)C
InChI: InChI=1S/C29H48O2/c1-17(2)9-8-10-18(3)19-11-12-20-25-21(13-14-27(19,20)6)28(7)23-15-24(31)26(4,5)29(23,28)16-22(25)30/h17-23,25,30H,8-16H2,1-7H3/t18-,19-,20+,21+,22+,23+,25+,27-,28+,29-/m1/s1
SMILES: COCO[C@@H]1C[C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C29H34O5/c1-30-22-34-27-17-26(21-31-18-23-11-5-2-6-12-23)28(32-19-24-13-7-3-8-14-24)29(27)33-20-25-15-9-4-10-16-25/h2-16,26-29H,17-22H2,1H3/t26-,27-,28-,29-/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=CC=C4O)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)I
InChI: InChI=1S/C32H18Cl2F5IN2O5/c33-31-11-17-14(9-10-16-19(17)28(45)41(27(16)44)13-7-5-12(40)6-8-13)20(15-3-1-2-4-18(15)43)32(31,34)30(47)42(29(31)46)26-24(38)22(36)21(35)23(37)25(26)39/h1-9,16-17,19-20,43H,10-11H2/t16-,17+,19-,20+,31+,32-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4NC=O)C)O
InChI: InChI=1S/C20H33NO2/c1-19-9-7-14(23)11-13(19)3-4-15-16-5-6-18(21-12-22)20(16,2)10-8-17(15)19/h12-18,23H,3-11H2,1-2H3,(H,21,22)/t13-,14-,15-,16-,17-,18-,19-,20-/m0/s1
SMILES: CC[C@H]1[C@@H]2CCN(C2(OO1)C)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI: InChI=1S/C20H23NO3/c1-3-19-18-13-14-21(20(18,2)24-23-19)15-9-11-17(12-10-15)22-16-7-5-4-6-8-16/h4-12,18-19H,3,13-14H2,1-2H3/t18-,19-,20?/m0/s1
SMILES: CCC[C@@H]1C[C@@H](OCN1CC2=CC=CC=C2)[C@H]3[C@@H]4C=C[C@H]([C@H]3CO[Si](C)(C)C(C)(C)C)O4
InChI: InChI=1S/C27H43NO3Si/c1-7-11-21-16-25(29-19-28(21)17-20-12-9-8-10-13-20)26-22(23-14-15-24(26)31-23)18-30-32(5,6)27(2,3)4/h8-10,12-15,21-26H,7,11,16-19H2,1-6H3/t21-,22-,23-,24+,25-,26-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=S)NNC(=O)CC2=C(N3C(=NC=N3)N=C2C)C
InChI: InChI=1S/C18H27N7OS/c1-10-6-5-7-15(11(10)2)22-18(27)24-23-16(26)8-14-12(3)21-17-19-9-20-25(17)13(14)4/h9-11,15H,5-8H2,1-4H3,(H,23,26)(H2,22,24,27)/t10-,11-,15+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@@H]3CCC4=C(C3=C(N2C1=O)C(=O)O)C=C(C=C4)Br)O
InChI: InChI=1S/C17H16BrNO4/c1-7(20)12-14-10-5-3-8-2-4-9(18)6-11(8)13(10)15(17(22)23)19(14)16(12)21/h2,4,6-7,10,12,14,20H,3,5H2,1H3,(H,22,23)/t7-,10-,12-,14-/m1/s1
SMILES: C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(24-11)3-23-27(21,22)25-26(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
SMILES: C[C@H]1[C@@H](C=C[C@@]2([C@]13CC[C@H](C3)[C@@](O2)(C)CO)C)O
InChI: InChI=1S/C15H24O3/c1-10-12(17)5-6-14(3)15(10)7-4-11(8-15)13(2,9-16)18-14/h5-6,10-12,16-17H,4,7-9H2,1-3H3/t10-,11+,12+,13+,14+,15-/m0/s1
SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI: InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](C[C@H](O1)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])OC(=O)C
InChI: InChI=1S/C14H27N3O4Si/c1-9-13(20-10(2)18)11(16-17-15)8-12(19-9)21-22(6,7)14(3,4)5/h9,11-13H,8H2,1-7H3/t9-,11-,12+,13-/m0/s1
SMILES: C[C@H]([C@H]([C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)CC2=CC(=CC(=C2)F)F)O)C(=O)O
InChI: InChI=1S/C21H29F2NO6/c1-11(18(26)27)16(25)17-15(9-12-7-13(22)10-14(23)8-12)24(21(5,6)29-17)19(28)30-20(2,3)4/h7-8,10-11,15-17,25H,9H2,1-6H3,(H,26,27)/t11-,15+,16-,17-/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=NC5=O)N)F
InChI: InChI=1S/C39H47FN5O7P/c1-26(2)45(27(3)4)53(50-22-10-21-41)52-34-23-36(44-24-33(40)37(42)43-38(44)46)51-35(34)25-49-39(28-11-8-7-9-12-28,29-13-17-31(47-5)18-14-29)30-15-19-32(48-6)20-16-30/h7-9,11-20,24,26-27,34-36H,10,22-23,25H2,1-6H3,(H2,42,43,46)/t34-,35+,36+,53?/m0/s1