EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC4=CC=CC=C4)O
InChI: InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](/C=C(/C(=O)O1)\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)NCCCN4C=C(N=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C43H65N5O9/c1-12-34-43(8)37(48(41(52)57-43)45-19-16-20-47-24-32(44-25-47)31-17-14-13-15-18-31)30(6)35(49)28(4)23-42(7,53-11)38(26(2)21-27(3)39(51)55-34)56-40-36(50)33(46(9)10)22-29(5)54-40/h13-15,17-18,21,24-26,28-30,33-34,36-38,40,45,50H,12,16,19-20,22-23H2,1-11H3/b27-21+/t26-,28+,29+,30-,33-,34+,36+,37+,38+,40-,42+,43+/m0/s1
SMILES: CC(C1=CC=CC=C1O)N2C[C@@H]3[C@H](C2)C3NC(=O)C(C4CCCC4)(C5=CC=CC=C5)O
InChI: InChI=1S/C26H32N2O3/c1-17(20-13-7-8-14-23(20)29)28-15-21-22(16-28)24(21)27-25(30)26(31,19-11-5-6-12-19)18-9-3-2-4-10-18/h2-4,7-10,13-14,17,19,21-22,24,29,31H,5-6,11-12,15-16H2,1H3,(H,27,30)/t17?,21-,22+,24?,26?
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C[C@H]2CS(=O)(=O)C[C@H]2CC(=O)N[C@@H]3CCCC[C@@H]3C
InChI: InChI=1S/C22H38N2O4S/c1-15-7-3-5-9-19(15)23-21(25)11-17-13-29(27,28)14-18(17)12-22(26)24-20-10-6-4-8-16(20)2/h15-20H,3-14H2,1-2H3,(H,23,25)(H,24,26)/t15-,16-,17-,18+,19+,20+/m0/s1
SMILES: C[C@@H]1[C@H]2CC[C@@H]3[C@]2(N(O[C@H]3C(=O)OC)O[C@@H]1O[C@@H]4CCCC4(C5=CC=CC=C5)C6=CC=CC=C6)C
InChI: InChI=1S/C29H35NO5/c1-19-22-16-17-23-25(26(31)32-3)34-30(28(22,23)2)35-27(19)33-24-15-10-18-29(24,20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,19,22-25,27H,10,15-18H2,1-3H3/t19-,22-,23+,24-,25-,27+,28+/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC3CC3)C(=O)C(=O)NCC=C)C24CCCC4)NC(=O)NC5(CCCCC5)CS(=O)(=O)C(C)(C)C
InChI: InChI=1S/C38H61N5O7S/c1-8-20-39-32(46)29(44)26(21-24-14-15-24)40-31(45)28-27-25(38(27)18-12-13-19-38)22-43(28)33(47)30(35(2,3)4)41-34(48)42-37(16-10-9-11-17-37)23-51(49,50)36(5,6)7/h8,24-28,30H,1,9-23H2,2-7H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26?,27-,28-,30+/m0/s1
SMILES: CC(=O)NC12CC3C[C@@H]4[C@H]1CC5C[C@H]2[C@H](C3)C4C5
InChI: InChI=1S/C16H23NO/c1-8(18)17-16-7-10-3-12-11-2-9(5-14(12)16)6-15(16)13(11)4-10/h9-15H,2-7H2,1H3,(H,17,18)/t9?,10?,11?,12-,13+,14+,15-,16?
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=S)C[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CN5CCCCCCC5
InChI: InChI=1S/C43H58N2O12S/c1-26-36(23-45-19-9-7-6-8-10-20-45)56-43(57-39(26)33-15-13-32(24-46)14-16-33)34-17-11-31(12-18-34)22-44-38(58)21-35-40(52-28(3)48)42(54-30(5)50)41(53-29(4)49)37(55-35)25-51-27(2)47/h11-18,26,35-37,39-43,46H,6-10,19-25H2,1-5H3,(H,44,58)/t26-,35-,36+,37+,39+,40-,41+,42+,43?/m0/s1
SMILES: CCN1C(=O)C2=C(N=C1S[C@@H](C)C(=O)N[C@@H]3CCC[C@@H]([C@@H]3C)C)SC(=C2C)C
InChI: InChI=1S/C21H31N3O2S2/c1-7-24-20(26)17-13(4)14(5)27-19(17)23-21(24)28-15(6)18(25)22-16-10-8-9-11(2)12(16)3/h11-12,15-16H,7-10H2,1-6H3,(H,22,25)/t11-,12-,15-,16+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)N=CC2=C3C=CC=CC3=CC4=CC=CC=C42)P(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C33H30NP/c1-3-15-27(16-4-1)35(28-17-5-2-6-18-28)33-22-12-11-21-32(33)34-24-31-29-19-9-7-13-25(29)23-26-14-8-10-20-30(26)31/h1-10,13-20,23-24,32-33H,11-12,21-22H2/t32-,33-/m1/s1
SMILES: CC[C@@H]1CSC(=NC2=CC=CC(=C2)C)N1C(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C23H29N3O3S/c1-3-17-14-30-23(24-16-8-6-7-15(2)13-16)26(17)20(27)11-12-25-21(28)18-9-4-5-10-19(18)22(25)29/h6-8,13,17-19H,3-5,9-12,14H2,1-2H3/t17-,18-,19+/m1/s1
SMILES: CC(C)C[C@@H]1[C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CC=C3)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C22H24N2O2/c1-14(2)13-17-18-19(20(23-17)15-9-5-3-6-10-15)22(26)24(21(18)25)16-11-7-4-8-12-16/h3-12,14,17-20,23H,13H2,1-2H3/p+1/t17-,18+,19+,20+/m1/s1
SMILES: C[C@@H]1CC(=CC[C@H]1/C=N\N2C(=O)C3=C(C4=C(N3)C=CC(=C4)F)NC2=O)CCC=C(C)C
InChI: InChI=1S/C24H27FN4O2/c1-14(2)5-4-6-16-7-8-17(15(3)11-16)13-26-29-23(30)22-21(28-24(29)31)19-12-18(25)9-10-20(19)27-22/h5,7,9-10,12-13,15,17,27H,4,6,8,11H2,1-3H3,(H,28,31)/b26-13-/t15-,17+/m1/s1
SMILES: CC(=O)O[C@@]12C[C@]3([C@@H]([C@H]4[C@@H]1[C@]5([C@@H]([C@@]2([C@H]3[C@@H](C(=O)OC)O)C)CC[C@@]6([C@]5(O4)CC(=O)O[C@H]6C7=COC=C7)C)O)O)C
InChI: InChI=1S/C29H36O11/c1-13(30)39-27-12-24(2)19(17(32)23(34)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,35)20(27)18(40-28)21(24)33/h7,9,11,15,17-22,32-33,35H,6,8,10,12H2,1-5H3/t15-,17+,18-,19+,20+,21-,22+,24-,25+,26-,27+,28-,29+/m1/s1
SMILES: C[C@H](CCC(=O)NCCN(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C(=O)NCCN(C)C)OO5)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C43H72N4O10/c1-27(10-13-37(50)44-20-22-46(6)7)32-11-12-33-38-34(25-36(41(32,33)5)53-29(3)49)40(4)18-19-43(26-31(40)24-35(38)52-28(2)48)56-54-42(55-57-43)16-14-30(15-17-42)39(51)45-21-23-47(8)9/h27,30-36,38H,10-26H2,1-9H3,(H,44,50)(H,45,51)/t27-,30?,31-,32-,33+,34+,35-,36+,38+,40+,41-,42?,43?/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC(=C(C(=C8)Br)O)OC)C(=O)N(C7=O)C9=CC=C(C=C9)C1=NC2=CC=CC=C2O1)C
InChI: InChI=1S/C48H37BrClN5O7S/c1-22-29-19-25(50)11-16-37(29)63-42(22)34-21-38(53(3)52-34)55-45(58)31-20-30-27(40(48(31,2)47(55)60)24-17-32(49)41(56)36(18-24)61-4)14-15-28-39(30)46(59)54(44(28)57)26-12-9-23(10-13-26)43-51-33-7-5-6-8-35(33)62-43/h5-14,16-19,21,28,30-31,39-40,56H,15,20H2,1-4H3/t28-,30+,31-,39-,40-,48+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC=C2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C25H36O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h9,15-16,18-19,21H,5-8,10-14H2,1-4H3/t15-,16-,18+,19-,21+,24+,25-/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@@H]3[C@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H20N2O3/c1-16-10-8-9-15-19(16)25-23(27)20-21(17-11-4-2-5-12-17)26(29-22(20)24(25)28)18-13-6-3-7-14-18/h2-15,20-22H,1H3/t20-,21-,22-/m1/s1
SMILES: C[C@@]1([C@@H](O1)CCC(=C)/C=C/[C@]23C[C@@H](C(=C)[C@H](C2(C)C)C(=O)O3)O[Si](C)(C)C(C)(C)C)CO
InChI: InChI=1S/C26H42O5Si/c1-17(11-12-20-25(8,16-27)29-20)13-14-26-15-19(31-32(9,10)23(3,4)5)18(2)21(22(28)30-26)24(26,6)7/h13-14,19-21,27H,1-2,11-12,15-16H2,3-10H3/b14-13+/t19-,20-,21-,25-,26-/m0/s1
SMILES: C[C@H]1CCC(C[C@@H]1C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
InChI: InChI=1S/C20H24O2/c1-14-11-12-20(13-15(14)2,16-3-7-18(21)8-4-16)17-5-9-19(22)10-6-17/h3-10,14-15,21-22H,11-13H2,1-2H3/t14-,15-/m0/s1
SMILES: C[C@@H]1C[C@]([C@H](C2=CC=CC=C12)C3=CC=CC=C3)(C)C(=O)NCC4=CC=CO4
InChI: InChI=1S/C24H25NO2/c1-17-15-24(2,23(26)25-16-19-11-8-14-27-19)22(18-9-4-3-5-10-18)21-13-7-6-12-20(17)21/h3-14,17,22H,15-16H2,1-2H3,(H,25,26)/t17-,22+,24+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@H]1Br)C(N2)(C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C10H10BrF6NO2/c1-3(19)20-7-5-2-4(6(7)11)8(18-5,9(12,13)14)10(15,16)17/h4-7,18H,2H2,1H3/t4-,5+,6+,7+/m0/s1
SMILES: CCCO[C@]1([C@H](O[C@]2([C@@H]([C@H]([C@@]1(O2)C(=O)OC(C)(C)C)O)OC(C)(C)OC)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C44H68O14/c1-17-25-51-44(37(49)57-40(11,12)13)34(35(47)55-38(5,6)7)54-42(24-23-27(2)31(52-29(4)45)28(3)26-30-21-19-18-20-22-30)33(53-41(14,15)50-16)32(46)43(44,58-42)36(48)56-39(8,9)10/h18-22,28,31-34,46H,2,17,23-26H2,1,3-16H3/t28?,31?,32-,33-,34-,42-,43-,44-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](CC(=CC1=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C23H24O5/c1-4-28-23(25)22-20(16-7-11-19(27-3)12-8-16)13-17(14-21(22)24)15-5-9-18(26-2)10-6-15/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22-/m1/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCOCC3)C(=O)[O-])C
InChI: InChI=1S/C21H26N2O5/c1-13-11-17(18(21(26)27)12-14(13)2)19(24)22-16-5-3-15(4-6-16)20(25)23-7-9-28-10-8-23/h3-6,17-18H,7-12H2,1-2H3,(H,22,24)(H,26,27)/p-1/t17-,18-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)N(C[C@H]2CCCO2)C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CCC(C7)O)C)C=C6C(=O)C8=CC=C(O8)C9=C(C=CC(=C9)C(F)(F)F)Cl)C)O)C(C)C
InChI: InChI=1S/C50H63ClF3NO7/c1-29(2)34-10-8-30(3)23-40(34)62-44(58)55(27-33-7-6-22-60-33)28-48(59)19-16-42-46(48,5)18-15-41-45(4)17-14-32(56)25-47(45)20-21-49(41,42)36(26-47)43(57)39-13-12-38(61-39)35-24-31(50(52,53)54)9-11-37(35)51/h9,11-13,20-21,24,26,29-30,32-34,40-42,56,59H,6-8,10,14-19,22-23,25,27-28H2,1-5H3/t30-,32?,33+,34+,40-,41+,42+,45+,46-,47-,48+,49+/m0/s1
SMILES: CC1=C(C=C(C=C1)Cl)N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C
InChI: InChI=1S/C26H20ClNO2/c1-14-11-12-15(27)13-20(14)28-24(29)22-21-16-7-3-5-9-18(16)26(2,23(22)25(28)30)19-10-6-4-8-17(19)21/h3-13,21-23H,1-2H3/t21?,22-,23-,26?/m1/s1
SMILES: CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4[C@H](C3([C@@H](C2)OC(=O)C)C(=O)C4=C)OC(=O)C)OC(=O)C)C=O)(C)C
InChI: InChI=1S/C28H36O10/c1-13-18-10-19(35-14(2)30)23-27(12-29)20(26(6,7)9-8-21(27)36-15(3)31)11-22(37-16(4)32)28(23,24(13)34)25(18)38-17(5)33/h12,18-23,25H,1,8-11H2,2-7H3/t18-,19-,20+,21+,22+,23-,25+,27-,28?/m0/s1
SMILES: CCOC(C)OCCC[C@@H]1[C@H](CC[C@H]2[C@H](O1)CC[C@]([C@H](O2)CCCOCOC)(C)OCOC)O
InChI: InChI=1S/C25H48O9/c1-6-30-19(2)31-16-7-9-21-20(26)11-12-22-23(33-21)13-14-25(3,32-18-28-5)24(34-22)10-8-15-29-17-27-4/h19-24,26H,6-18H2,1-5H3/t19?,20-,21+,22-,23+,24+,25-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=S)NNC(=S)NC2=CC=C(C=C2)C
InChI: InChI=1S/C17H26N4S2/c1-11-7-9-14(10-8-11)18-16(22)20-21-17(23)19-15-6-4-5-12(2)13(15)3/h7-10,12-13,15H,4-6H2,1-3H3,(H2,18,20,22)(H2,19,21,23)/t12-,13+,15+/m1/s1
SMILES: C[C@@H]1CN([C@@H]([C@H]([C@]12C(=O)NC(=O)N2)C)C3=CC=CC=C3)C
InChI: InChI=1S/C16H21N3O2/c1-10-9-19(3)13(12-7-5-4-6-8-12)11(2)16(10)14(20)17-15(21)18-16/h4-8,10-11,13H,9H2,1-3H3,(H2,17,18,20,21)/t10-,11-,13+,16+/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@H](CC2=CC=CC=C2)[C@@H]3C(=O)C=C([C@@](O3)(CCCCCCO)O)Br)C4=CC=CC=C4
InChI: InChI=1S/C30H34BrNO7/c1-20-26(22-14-8-5-9-15-22)38-29(36)32(20)28(35)23(18-21-12-6-4-7-13-21)27-24(34)19-25(31)30(37,39-27)16-10-2-3-11-17-33/h4-9,12-15,19-20,23,26-27,33,37H,2-3,10-11,16-18H2,1H3/t20-,23-,26-,27-,30+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=COC6=C(C5)C=C(C=C6)O)C(=O)N(C4=O)C7=CC=C(C=C7)C=CC8=C(C=CC(=C8)OC)OC
InChI: InChI=1S/C42H35NO8/c1-22-16-34(45)39-33(40(22)46)20-32-30(37(39)26-17-25-18-28(44)10-14-36(25)51-21-26)12-13-31-38(32)42(48)43(41(31)47)27-8-5-23(6-9-27)4-7-24-19-29(49-2)11-15-35(24)50-3/h4-12,14-16,18-19,21,31-32,37-38,44H,13,17,20H2,1-3H3/t31-,32+,37-,38-/m0/s1
SMILES: C[Si](C)(C)/C=C/[C@H]1[C@@H]([C@H]1C(=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C21H23NO3Si/c1-26(2,3)14-13-18-19(15-9-11-17(12-10-15)22(24)25)20(18)21(23)16-7-5-4-6-8-16/h4-14,18-20H,1-3H3/b14-13+/t18-,19-,20-/m0/s1
SMILES: CC(C1=CC=C(C=C1)OC)(C(=O)CC2C(=O)N[C@H]3CCCC[C@@H]3N2)O
InChI: InChI=1S/C19H26N2O4/c1-19(24,12-7-9-13(25-2)10-8-12)17(22)11-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-10,14-16,20,24H,3-6,11H2,1-2H3,(H,21,23)/t14-,15-,16?,19?/m0/s1
SMILES: CC1=C2[C@H]3[C@H](C[C@@H]3C(C)(C)O)[C@H](CC2=CC=C1)C#N
InChI: InChI=1S/C17H21NO/c1-10-5-4-6-11-7-12(9-18)13-8-14(17(2,3)19)16(13)15(10)11/h4-6,12-14,16,19H,7-8H2,1-3H3/t12-,13-,14+,16+/m1/s1
SMILES: CCCCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br
InChI: InChI=1S/C29H23Br2NO4/c1-2-3-15-36-27(35)17-9-8-10-18(16-17)32-25(33)23-24(26(32)34)29(31)20-12-5-4-11-19(20)28(23,30)21-13-6-7-14-22(21)29/h4-14,16,23-24H,2-3,15H2,1H3/t23-,24-,28?,29?/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4(C35C[C@H]5C[C@@H]4O)C
InChI: InChI=1S/C20H28O2/c1-18-7-5-14(21)9-12(18)3-4-16-15(18)6-8-19(2)17(22)10-13-11-20(13,16)19/h9,13,15-17,22H,3-8,10-11H2,1-2H3/t13-,15+,16-,17+,18+,19-,20?/m1/s1
SMILES: CC(C)(C)OP(=O)(OC[C@@]12C[C@@H]1[C@H](C[C@@H]2OC3CCCCO3)N4C=NC5=C(N=C(N=C54)Cl)NC)OC(C)(C)C
InChI: InChI=1S/C26H41ClN5O6P/c1-24(2,3)37-39(33,38-25(4,5)6)35-14-26-13-16(26)17(12-18(26)36-19-10-8-9-11-34-19)32-15-29-20-21(28-7)30-23(27)31-22(20)32/h15-19H,8-14H2,1-7H3,(H,28,30,31)/t16-,17+,18+,19?,26+/m1/s1
SMILES: C[N+]1(CCC23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)O)CC=C
InChI: InChI=1S/C20H27NO/c1-3-11-21(2)12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/p+1/t17-,19-,20?,21?/m0/s1
SMILES: C[C@H]1CC2=C(CC[C@@H]3C2C1C[C@@]4([C@H]3[C@@]([C@H](C4)O)(C)C[C@@H]([C@@H]([C@](C)(CO)O)O)O)C)C
InChI: InChI=1S/C25H42O5/c1-13-6-7-15-20-16(13)8-14(2)17(20)9-23(3)11-19(28)24(4,21(15)23)10-18(27)22(29)25(5,30)12-26/h14-15,17-22,26-30H,6-12H2,1-5H3/t14-,15+,17?,18-,19-,20?,21-,22-,23-,24-,25-/m0/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C11H18N5O13P3/c1-11(18)7(17)5(2-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(11)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,10-,11-/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)NC(=O)C4=CN=CC=C4)CN5CCC6(CC5)OCCO6
InChI: InChI=1S/C32H37N3O6/c1-22-28(20-35-14-11-32(12-15-35)38-16-17-39-32)40-31(41-29(22)24-9-7-23(21-36)8-10-24)25-4-2-6-27(18-25)34-30(37)26-5-3-13-33-19-26/h2-10,13,18-19,22,28-29,31,36H,11-12,14-17,20-21H2,1H3,(H,34,37)/t22-,28+,29+,31+/m0/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H22N2O7/c1-2-29-21(28)13-7-9-14(10-8-13)22-17(24)12-30-18(25)11-23-19(26)15-5-3-4-6-16(15)20(23)27/h3-4,7-10,15-16H,2,5-6,11-12H2,1H3,(H,22,24)/t15-,16+
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)C2C(=C1CN3C4=CC=CC5=C(C=CC(=C54)N(S3(=O)=O)C)CCN6C=C[N+](=C6)C)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C29H32N4O6S/c1-16-20(26(29(36)37)27-23(16)24(17(2)34)28(27)35)14-33-22-7-5-6-19-18(10-11-32-13-12-30(3)15-32)8-9-21(25(19)22)31(4)40(33,38)39/h5-9,12-13,15-17,23-24,27,34H,10-11,14H2,1-4H3/p+1/t16-,17+,23+,24+,27?/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]3[C@@H](O2)N4C=CC(=O)N=C4O3)O
InChI: InChI=1S/C16H14N2O6/c19-11-6-7-18-14-13(24-16(18)17-11)12(20)10(23-14)8-22-15(21)9-4-2-1-3-5-9/h1-7,10,12-14,20H,8H2/t10-,12-,13+,14-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2CCC(=O)N2)C(C)C
InChI: InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12+,13-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)[C@H]4CC5=CC=CC=C5)C)C
InChI: InChI=1S/C34H52O/c1-23(2)10-9-11-24(3)28-16-17-29-26-14-15-30-27(22-25-12-7-6-8-13-25)32(35)19-21-34(30,5)31(26)18-20-33(28,29)4/h6-8,12-13,23-24,26-31H,9-11,14-22H2,1-5H3/t24-,26+,27+,28-,29+,30+,31+,33-,34+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H](O1)N2CNC3=C(N=CN=C32)N)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H21N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5,10,12-13,16,20H,4,6H2,1-3H3,(H2,17,18,19)/t10-,12+,13+,16-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]2N1C[C@H]([C@H]([C@@H]2O)O)O)O)O
InChI: InChI=1S/C8H15NO5/c10-3-1-9-2-4(11)7(13)8(14)5(9)6(3)12/h3-8,10-14H,1-2H2/t3-,4+,5+,6-,7+,8+/m0/s1
SMILES: C[C@@H]1[C@H](OC(O1)(C)C)[C@@H]([C@H]([C@H](CCO)C=C)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H40O5Si/c1-11-15(12-13-21)17(22-8)18(25-26(9,10)19(3,4)5)16-14(2)23-20(6,7)24-16/h11,14-18,21H,1,12-13H2,2-10H3/t14-,15+,16+,17+,18+/m1/s1
SMILES: CC(=O)OC[C@]1([C@@H](CC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)C)OC(=O)C5=CC=C(C=C5)Cl)C
InChI: InChI=1S/C29H37ClO5/c1-17-14-29-15-20(17)7-10-22(29)27(3)12-11-25(35-26(33)19-5-8-21(30)9-6-19)28(4,16-34-18(2)31)23(27)13-24(29)32/h5-6,8-9,20,22-25,32H,1,7,10-16H2,2-4H3/t20-,22+,23+,24+,25-,27+,28-,29+/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H]3C[NH2+]CC=C3C(C(=N)C2C#N)(C#N)C#N
InChI: InChI=1S/C20H17N5O2/c1-27-19(26)13-4-2-12(3-5-13)17-14(8-21)18(24)20(10-22,11-23)16-6-7-25-9-15(16)17/h2-6,14-15,17,24-25H,7,9H2,1H3/p+1/t14?,15-,17-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@]13C=C[C@]4([C@@H]2CC[C@]5([C@H]4CC[C@@]56CN(C(=O)O6)CC78CC9CC(C7)CC(C9)C8)C)C(=C3)C(=O)C1CCCCC1)O
InChI: InChI=1S/C41H57NO4/c1-36-11-8-30(43)22-39(36)14-15-41(31(23-39)34(44)29-6-4-3-5-7-29)32(36)9-12-37(2)33(41)10-13-40(37)25-42(35(45)46-40)24-38-19-26-16-27(20-38)18-28(17-26)21-38/h14-15,23,26-30,32-33,43H,3-13,16-22,24-25H2,1-2H3/t26?,27?,28?,30-,32+,33+,36+,37-,38?,39-,40+,41+/m0/s1
SMILES: C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6N(C5=C3N2)C7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C(=O)N(C4=O)NCC8=NC(=CC=C8)CO.[Cl-]
InChI: InChI=1S/C33H29N5O8.ClH/c39-13-16-7-5-6-15(35-16)12-34-38-31(44)24-22-17-8-1-3-10-19(17)36-26(22)27-23(25(24)32(38)45)18-9-2-4-11-20(18)37(27)33-30(43)29(42)28(41)21(14-40)46-33;/h1-11,21,28-30,33-34,36,39-43H,12-14H2;1H/p-1/t21-,28-,29+,30-,33?;/m0./s1
SMILES: C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C
InChI: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14+,17+,18-,19-,20+/m1/s1
SMILES: CCOC(=O)[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C)CCSC
InChI: InChI=1S/C19H24N2O5S/c1-4-26-18(25)19(9-10-27-3)14-13(16(23)21(2)17(14)24)15(20-19)11-5-7-12(22)8-6-11/h5-8,13-15,20,22H,4,9-10H2,1-3H3/t13-,14-,15-,19+/m0/s1
SMILES: C[C@]12[C@@H](CCC[C@@H]1[C@@]3([C@H](CC2=O)C4(CCC3=O)OCCO4)C(=O)OC)CC=O
InChI: InChI=1S/C21H28O7/c1-19-13(7-9-22)4-3-5-14(19)21(18(25)26-2)15(12-17(19)24)20(8-6-16(21)23)27-10-11-28-20/h9,13-15H,3-8,10-12H2,1-2H3/t13-,14-,15+,19-,21-/m0/s1
SMILES: C[C@]12CCCCC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]([C@H]([C@H]4O)F)O)C
InChI: InChI=1S/C19H29FO2/c1-18-9-4-3-5-11(18)6-7-12-13(18)8-10-19(2)14(12)16(21)15(20)17(19)22/h6,12-17,21-22H,3-5,7-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18+,19+/m1/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@@H]3CC=C[C@@H]3C4=C(C=CC(=C4N2)Cl)C(F)(F)F
InChI: InChI=1S/C20H17ClF3NO/c1-26-16-8-3-2-5-13(16)18-12-7-4-6-11(12)17-14(20(22,23)24)9-10-15(21)19(17)25-18/h2-6,8-12,18,25H,7H2,1H3/t11-,12+,18+/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)I)CO
InChI: InChI=1S/C12H15IN2O7/c1-5(17)21-8-7(4-16)22-11(9(8)20-2)15-3-6(13)10(18)14-12(15)19/h3,7-9,11,16H,4H2,1-2H3,(H,14,18,19)/t7-,8-,9-,11-/m1/s1
SMILES: CCN1C2=CC=CC=C2[C@@]3(C1=O)[C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)C6=CC(=C(C=C6)C)C
InChI: InChI=1S/C26H27N3O3/c1-4-27-19-9-6-5-8-18(19)26(25(27)32)22-21(20-10-7-13-28(20)26)23(30)29(24(22)31)17-12-11-15(2)16(3)14-17/h5-6,8-9,11-12,14,20-22H,4,7,10,13H2,1-3H3/t20-,21+,22-,26-/m0/s1
SMILES: CCOC(=O)C1=NO[C@@]2([C@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)/C(=N/NC(=O)OCC)/C
InChI: InChI=1S/C30H43N3O7/c1-7-37-26(35)25-24-16-23-21-10-9-19-15-20(39-18(4)34)11-13-28(19,5)22(21)12-14-29(23,6)30(24,40-33-25)17(3)31-32-27(36)38-8-2/h9,20-24H,7-8,10-16H2,1-6H3,(H,32,36)/b31-17+/t20-,21-,22+,23-,24-,28-,29-,30+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](O[C@@H]([C@@H]2O1)C(C3=CC=CC=C3)O)CC(=O)OC)C
InChI: InChI=1S/C17H22O6/c1-17(2)22-14-11(9-12(18)20-3)21-15(16(14)23-17)13(19)10-7-5-4-6-8-10/h4-8,11,13-16,19H,9H2,1-3H3/t11-,13?,14+,15+,16+/m0/s1
SMILES: C[C@H]1CO[C@@]2(O1)[C@@]3([C@@]([C@@]3(C(=[NH+]2)N)C#N)(C)CC(C)(C)C4=CC=CC=C4)C#N
InChI: InChI=1S/C21H24N4O2/c1-14-10-26-21(27-14)20(13-23)18(4,19(20,12-22)16(24)25-21)11-17(2,3)15-8-6-5-7-9-15/h5-9,14H,10-11H2,1-4H3,(H2,24,25)/p+1/t14-,18-,19-,20+,21+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=C(C=C(C=C4)F)F)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H17F2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)19-11-10-15(28)12-18(19)29)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21-,22+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=C(OC(=C5)C)C)C)O)F)C)F
InChI: InChI=1S/C29H33F3O6S/c1-14-8-19-20-11-22(31)21-10-17(33)6-7-26(21,4)28(20,32)23(34)12-27(19,5)29(14,25(36)39-13-30)38-24(35)18-9-15(2)37-16(18)3/h6-7,9-10,14,19-20,22-23,34H,8,11-13H2,1-5H3/t14-,19+,20+,22+,23+,26+,27+,28+,29+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=NC3=C(N=CN=C32)N)CN=[N+]=[N-]
InChI: InChI=1S/C17H28N8O3Si/c1-17(2,3)29(5,6)28-12-10(7-23-24-19)27-16(13(12)26-4)25-9-22-11-14(18)20-8-21-15(11)25/h8-10,12-13,16H,7H2,1-6H3,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@@]2(COC3=CC=CC=C3C2=O)[C@@H](N1)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C26H22ClNO4/c1-31-25(30)22-21(16-11-13-18(27)14-12-16)26(23(28-22)17-7-3-2-4-8-17)15-32-20-10-6-5-9-19(20)24(26)29/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+,26+/m1/s1
SMILES: CCOC1([C@@]2([C@@]([C@@]2(C(=N1)N)C#N)(C)CC(C)C)C#N)OCC
InChI: InChI=1S/C16H24N4O2/c1-6-21-16(22-7-2)15(10-18)13(5,8-11(3)4)14(15,9-17)12(19)20-16/h11H,6-8H2,1-5H3,(H2,19,20)/t13-,14-,15+/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=CC=C3)OC(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C21H16BrNO4/c22-14-10-8-13(9-11-14)21(26)27-16-5-3-4-15(12-16)23-19(24)17-6-1-2-7-18(17)20(23)25/h1-5,8-12,17-18H,6-7H2/t17-,18+
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)CN(C)[C@@H](C)[C@@H](C5=CC=CC=C5)O
InChI: InChI=1S/C37H37F5N2O5/c1-20-27(18-44(3)21(2)34(46)24-7-5-4-6-8-24)48-37(49-35(20)25-13-11-23(19-45)12-14-25)26-15-9-22(10-16-26)17-43-36(47)28-29(38)31(40)33(42)32(41)30(28)39/h4-16,20-21,27,34-35,37,45-46H,17-19H2,1-3H3,(H,43,47)/t20-,21+,27+,34+,35+,37+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)SC5=CC=CC=C5)CO)C
InChI: InChI=1S/C31H38O5SSi/c1-30(2,3)38(23-17-11-7-12-18-23,24-19-13-8-14-20-24)36-28-27-26(34-31(4,5)35-27)25(21-32)33-29(28)37-22-15-9-6-10-16-22/h6-20,25-29,32H,21H2,1-5H3/t25-,26+,27+,28-,29+/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)NC(=O)C4=CC=CC=C4)CN(CC5=CC=CC=C5)CC6=CC=CC=C6
InChI: InChI=1S/C40H40N2O4/c1-29-37(27-42(25-30-12-5-2-6-13-30)26-31-14-7-3-8-15-31)45-40(46-38(29)33-22-20-32(28-43)21-23-33)35-18-11-19-36(24-35)41-39(44)34-16-9-4-10-17-34/h2-24,29,37-38,40,43H,25-28H2,1H3,(H,41,44)/t29-,37+,38+,40+/m1/s1
SMILES: C[C@@H]1CC/C=C/CC/C=C\CC[C@@H]1CC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI: InChI=1S/C21H27Cl2NO/c1-16-10-8-6-4-2-3-5-7-9-11-17(16)14-21(25)24-18-12-13-19(22)20(23)15-18/h4-7,12-13,15-17H,2-3,8-11,14H2,1H3,(H,24,25)/b6-4+,7-5-/t16-,17-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)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)C7=CC=C(C=C7)C#N
InChI: InChI=1S/C54H63N3O9S/c1-2-29-64-54-50(57(25-30-62-31-28-60)53(61)41-21-19-39(37-55)20-22-41)36-48(56-65-38-40-13-5-3-6-14-40)46-34-42(15-9-11-26-58)45(18-10-12-27-59)51(52(46)54)47-35-43(23-24-49(47)66-54)63-32-33-67-44-16-7-4-8-17-44/h2-8,13-14,16-17,19-24,34-35,42,45,50-52,58-60H,1,9-12,15,18,25-33,36,38H2/t42-,45+,50-,51+,52+,54+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)CCCC(=O)C)O
InChI: InChI=1S/C27H42O4/c1-17(28)6-5-13-27-15-12-24-22(25(27)10-9-23(27)18(2)29)8-7-20-16-21(31-19(3)30)11-14-26(20,24)4/h7,18,21-25,29H,5-6,8-16H2,1-4H3/t18-,21-,22+,23+,24-,25-,26-,27+/m0/s1
SMILES: C[C@H]1CC[C@@H](C2=C1C(=C(C(=C2)C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](O3)C)O)O)OC(=O)C)O)[C@@H](C)CCC=C(C)C
InChI: InChI=1S/C28H42O7/c1-14(2)9-8-10-15(3)20-12-11-16(4)22-21(20)13-17(5)26(24(22)31)35-28-27(34-19(7)29)25(32)23(30)18(6)33-28/h9,13,15-16,18,20,23,25,27-28,30-32H,8,10-12H2,1-7H3/t15-,16-,18-,20+,23-,25-,27+,28-/m0/s1
SMILES: C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)ON=O)C)(C)C
InChI: InChI=1S/C30H45NO5/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(32)9-10-26(18,5)19(27)16-22(36-31-34)30(28,20(29)17-24)35-23(29)33/h18-20,22H,8-17H2,1-7H3/t18-,19+,20+,22-,26-,27+,28-,29-,30+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@H]1CC(=O)C2)CC[C@@H]4[C@@]3(CCCC4)C
InChI: InChI=1S/C19H30O/c1-18-10-8-16-15(17(18)11-14(20)12-18)7-6-13-5-3-4-9-19(13,16)2/h13,15-17H,3-12H2,1-2H3/t13-,15+,16-,17-,18-,19+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)C)C5=COC=C5
InChI: InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18+,21-,22+,24+,25-,28-,29-/m1/s1