EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CNC[C@@H]([C@]1(C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3)OCC4=CC=CC=C4C5=CC=CC=C5
InChI: InChI=1S/C31H30ClNO2/c32-28-17-15-27(16-18-28)31(35-22-24-9-3-1-4-10-24)19-20-33-21-30(31)34-23-26-13-7-8-14-29(26)25-11-5-2-6-12-25/h1-18,30,33H,19-23H2/t30-,31-/m0/s1
SMILES: C[C@@H]1[C@H]([C@H](C(=O)C([C@H](CC(=O)O[C@@H](C/C=C(\CCO1)/C)/C(=C/C2=COC(=N2)C)/Cl)O)(C)C)CC=C)O
InChI: InChI=1S/C27H38ClNO7/c1-7-8-20-25(32)17(3)34-12-11-16(2)9-10-22(21(28)13-19-15-35-18(4)29-19)36-24(31)14-23(30)27(5,6)26(20)33/h7,9,13,15,17,20,22-23,25,30,32H,1,8,10-12,14H2,2-6H3/b16-9-,21-13-/t17-,20-,22+,23+,25-/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)OCCO)C(=O)N(C7=O)C9=CC=C(C=C9)N1CCOCC1)C
InChI: InChI=1S/C46H44ClN5O7S/c1-25-33-22-27(47)6-15-37(33)60-41(25)36-24-38(49(3)48-36)52-43(55)35-23-34-31(40(46(35,2)45(52)57)26-4-11-30(12-5-26)59-21-18-53)13-14-32-39(34)44(56)51(42(32)54)29-9-7-28(8-10-29)50-16-19-58-20-17-50/h4-13,15,22,24,32,34-35,39-40,53H,14,16-21,23H2,1-3H3/t32-,34+,35-,39-,40-,46+/m0/s1
SMILES: C[C@]12CC(=O)[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3/t13-,14+,17-,18-/m0/s1
SMILES: COC1=C2COC[C@@H]2[C@H](C3=CC=CC=C31)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H18O4S/c1-22-18-14-9-5-6-10-15(14)19(17-12-23-11-16(17)18)24(20,21)13-7-3-2-4-8-13/h2-10,17,19H,11-12H2,1H3/t17-,19-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)N(C[C@@H]2CC[C@@H]([C@H](O2)NS(=O)(=O)C3=CC=CC=C3)I)C(=O)C(F)(F)F
InChI: InChI=1S/C22H24F3IN2O4S/c1-15(16-8-4-2-5-9-16)28(21(29)22(23,24)25)14-17-12-13-19(26)20(32-17)27-33(30,31)18-10-6-3-7-11-18/h2-11,15,17,19-20,27H,12-14H2,1H3/t15-,17+,19+,20+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C5CC(=O)C5)C)C
InChI: InChI=1S/C25H36O3/c1-15(26)28-19-8-10-24(2)17(14-19)4-5-20-22-7-6-21(16-12-18(27)13-16)25(22,3)11-9-23(20)24/h4,16,19-23H,5-14H2,1-3H3/t19-,20-,21+,22-,23-,24-,25+/m0/s1
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC(=CC=C3)NCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC
InChI: InChI=1S/C40H57N4O3S/c1-5-7-18-40(19-8-6-2)30-48(46,47)37-17-16-35(42(3)4)27-36(37)38(39(40)45)33-10-9-11-34(26-33)41-28-31-12-14-32(15-13-31)29-44-23-20-43(21-24-44)22-25-44/h9-17,26-27,38-39,41,45H,5-8,18-25,28-30H2,1-4H3/q+1/t38-,39-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H](O1)[C@@H]2COC(N2C(=O)OC(C)(C)C)(C)C
InChI: InChI=1S/C15H25NO6/c1-7-19-12(17)11-10(21-11)9-8-20-15(5,6)16(9)13(18)22-14(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10-,11+/m0/s1
SMILES: C[C@]12CCN([C@@]1(NC3=CC=CC=C23)C)C(=S)NC4=CC=CC=C4
InChI: InChI=1S/C19H21N3S/c1-18-12-13-22(17(23)20-14-8-4-3-5-9-14)19(18,2)21-16-11-7-6-10-15(16)18/h3-11,21H,12-13H2,1-2H3,(H,20,23)/t18-,19+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C39H39O7P/c1-30-36(40-27-31-17-7-2-8-18-31)37(41-28-32-19-9-3-10-20-32)38(42-29-33-21-11-4-12-22-33)39(43-30)46-47(44-34-23-13-5-14-24-34)45-35-25-15-6-16-26-35/h2-26,30,36-39H,27-29H2,1H3/t30-,36+,37+,38-,39-/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H](C3=C(C[C@]2(O3)C)C)C)O)(C)O)CCO)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)O)N(C)C(C)C
InChI: InChI=1S/C39H69NO13/c1-19(2)40(12)26-16-21(4)48-36(29(26)42)52-34-23(6)31(51-28-18-37(9,47-13)33(44)25(8)49-28)24(7)35(45)50-27(14-15-41)39(11,46)32(43)22(5)30-20(3)17-38(34,10)53-30/h19,21-29,31-34,36,41-44,46H,14-18H2,1-13H3/t21-,22-,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=C(C=C(C=C3)OC)OC)C(=O)NC(C)C)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC6=CC=CC=C6S5)C
InChI: InChI=1S/C44H54N2O6S/c1-28(2)45-42(49)46(26-32-15-17-34(51-5)25-38(32)52-6)27-44(50)21-19-37-35-18-14-30(22-33(47)16-13-29(3)10-9-20-43(37,44)4)23-36(35)41(48)40-24-31-11-7-8-12-39(31)53-40/h7-8,10-12,14-15,17-18,23-25,28,33,37,47,50H,9,13,16,19-22,26-27H2,1-6H3,(H,45,49)/t33-,37-,43-,44+/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCCC2=CNC3=C2C=C(C=C3)OC)C4=CSC=C4)CCOCCOCCO
InChI: InChI=1S/C29H38N2O7S/c1-3-37-29-23(7-11-35-13-14-36-12-10-32)24(21-8-15-39-19-21)17-27(38-29)28(33)30-9-6-20-18-31-26-5-4-22(34-2)16-25(20)26/h4-5,8,15-19,23-24,29,31-32H,3,6-7,9-14H2,1-2H3,(H,30,33)/t23-,24+,29+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC(=NC3=C2C=NN3C(C)C)C(C)C
InChI: InChI=1S/C23H34N4O3/c1-13(2)20-10-17(18-11-24-27(14(3)4)22(18)26-20)23(29)30-12-21(28)25-19-9-7-8-15(5)16(19)6/h10-11,13-16,19H,7-9,12H2,1-6H3,(H,25,28)/t15-,16-,19-/m1/s1
SMILES: COC1=CC2=C(C=C1)[C@H]3[C@@H](N(C2)CC4=C3C=C(C=C4)OC)CCCCl
InChI: InChI=1S/C21H24ClNO2/c1-24-16-7-8-18-15(10-16)13-23-12-14-5-6-17(25-2)11-19(14)21(18)20(23)4-3-9-22/h5-8,10-11,20-21H,3-4,9,12-13H2,1-2H3/t20-,21+/m0/s1
SMILES: C[C@]12CCCC[C@H]1[C@H]3[C@H]([C@](C[C@@H](C2)C3=O)(CO)O)CC(=O)OC(C)(C)C
InChI: InChI=1S/C21H34O5/c1-19(2,3)26-16(23)9-15-17-14-7-5-6-8-20(14,4)10-13(18(17)24)11-21(15,25)12-22/h13-15,17,22,25H,5-12H2,1-4H3/t13-,14+,15-,17+,20-,21+/m1/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@@H]2CCCC[C@H]2C)C3=CC=CC=C3OC
InChI: InChI=1S/C20H28N4O2S/c1-4-24-19(15-10-6-8-12-17(15)26-3)22-23-20(24)27-13-18(25)21-16-11-7-5-9-14(16)2/h6,8,10,12,14,16H,4-5,7,9,11,13H2,1-3H3,(H,21,25)/t14-,16-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](O1)CCCOCC2=CC=C(C=C2)OC
InChI: InChI=1S/C20H34O4Si/c1-20(2,3)25(5,6)23-15-19-18(24-19)8-7-13-22-14-16-9-11-17(21-4)12-10-16/h9-12,18-19H,7-8,13-15H2,1-6H3/t18-,19-/m1/s1
SMILES: C1[C@@H]2[C@H]([C@H](N1C3=CC=CC=C3CO)C#N)C(=O)N(C2=O)CC4=CC=CC=C4
InChI: InChI=1S/C21H19N3O3/c22-10-18-19-16(12-23(18)17-9-5-4-8-15(17)13-25)20(26)24(21(19)27)11-14-6-2-1-3-7-14/h1-9,16,18-19,25H,11-13H2/t16-,18-,19-/m1/s1
SMILES: C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46-,47+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
InChI: InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)CC6=CC=CS6
InChI: InChI=1S/C27H23BrCl2N2O6S/c1-38-13-4-7-19(33)17(9-13)21-15-5-6-16-20(23(35)31(22(16)34)11-14-3-2-8-39-14)18(15)10-26(29)24(36)32(12-28)25(37)27(21,26)30/h2-5,7-9,16,18,20-21,33H,6,10-12H2,1H3/t16-,18+,20-,21+,26+,27-/m0/s1
SMILES: CC/C(=C\C1=CC=CC=C1)/C(=O)N[C@H]2[C@@H](N3CCC2CC3)CC4=CN=CC=C4
InChI: InChI=1S/C24H29N3O/c1-2-20(15-18-7-4-3-5-8-18)24(28)26-23-21-10-13-27(14-11-21)22(23)16-19-9-6-12-25-17-19/h3-9,12,15,17,21-23H,2,10-11,13-14,16H2,1H3,(H,26,28)/b20-15+/t22-,23+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C
InChI: InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25-,26+,27-,28+/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)Cl)C5=CC=C(O5)C6=C(C=C(C=C6)Cl)[N+](=O)[O-]
InChI: InChI=1S/C27H17Cl2N3O6/c28-15-6-9-17(10-7-15)30-26(33)23-24(31(38-25(23)27(30)34)18-4-2-1-3-5-18)22-13-12-21(37-22)19-11-8-16(29)14-20(19)32(35)36/h1-14,23-25H/t23-,24-,25+/m1/s1
SMILES: CC1=CC(=C(C(=C1C)S[C@H]([C@@H]2CCC[C@@]2(C)C3=CC=CC=C3)[Sn](C)(C)C)C)C
InChI: InChI=1S/C23H29S.3CH3.Sn/c1-16-14-17(2)19(4)22(18(16)3)24-15-21-12-9-13-23(21,5)20-10-7-6-8-11-20;;;;/h6-8,10-11,14-15,21H,9,12-13H2,1-5H3;3*1H3;/t21-,23-;;;;/m0..../s1
SMILES: CC1=CC=CC=C1CNC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](S4)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H48ClN5O3SSi2/c1-19-14-12-13-15-20(19)16-32-25-22-26(35-28(31)34-25)36(18-33-22)27-24(39-42(10,11)30(5,6)7)23(21(17-37)40-27)38-41(8,9)29(2,3)4/h12-15,18,21,23-24,27,37H,16-17H2,1-11H3,(H,32,34,35)/t21-,23-,24-,27-/m1/s1
SMILES: CC(=O)OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=C(C(=O)NC2=O)C3=CC=C[Se]3
InChI: InChI=1S/C16H18N2O6Se/c1-8(19)24-7-9-5-11(14(21)13(9)20)18-6-10(12-3-2-4-25-12)15(22)17-16(18)23/h2-4,6,9,11,13-14,20-21H,5,7H2,1H3,(H,17,22,23)/t9-,11-,13-,14+/m1/s1
SMILES: C[C@H]1C[C@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C/C(=O)NC2=CC(=CC(=C2)C1)OCC(=O)O)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C29H42N2O9/c1-17-10-20-13-21(15-22(14-20)39-16-26(33)34)31-25(32)9-7-6-8-23(37-4)28(40-29(30)36)19(3)12-18(2)27(35)24(11-17)38-5/h7,9,12-15,17-18,23-24,27-28,35H,6,8,10-11,16H2,1-5H3,(H2,30,36)(H,31,32)(H,33,34)/b9-7+,19-12+/t17-,18+,23+,24-,27-,28+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1CN3C[C@H]4CC=C[C@@H]4C5=C3C2=CC(=C5)C(=O)OCC(=O)C6=CC=C(C=C6)C7=CC=CC=C7
InChI: InChI=1S/C33H29NO3/c35-31(23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-37-33(36)26-16-29-27-10-4-8-24(27)18-34-19-25-9-5-11-28(25)30(17-26)32(29)34/h1-7,10-17,24-25,27-28H,8-9,18-20H2/t24-,25+,27-,28-/m0/s1
SMILES: CCOC(=O)[C@]12C(=C[C@@H]3[C@]1(C[C@@H]4[C@@H](CC[C@H]4[C@]2(C3)C=C)C)C=C)C(C)C
InChI: InChI=1S/C24H34O2/c1-7-22-14-18-16(6)10-11-19(18)23(8-2)13-17(22)12-20(15(4)5)24(22,23)21(25)26-9-3/h7-8,12,15-19H,1-2,9-11,13-14H2,3-6H3/t16-,17+,18-,19-,22-,23-,24-/m1/s1
SMILES: C1CC2(CCCN2C1)[C@]([C@H]3C4C[C@H]5C3[C@H]5C4)(C6=CC=CC=C6)O
InChI: InChI=1S/C21H27NO/c23-21(15-6-2-1-3-7-15,19-14-12-16-17(13-14)18(16)19)20-8-4-10-22(20)11-5-9-20/h1-3,6-7,14,16-19,23H,4-5,8-13H2/t14?,16-,17+,18?,19-,21+/m0/s1
SMILES: CC[C@H]1CO[C@H]2[C@]34[C@H]1CC[C@H]([C@@H]3CC[C@](O2)(OO4)C)C
InChI: InChI=1S/C16H26O4/c1-4-11-9-17-14-16-12(10(2)5-6-13(11)16)7-8-15(3,18-14)19-20-16/h10-14H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16-/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@H]([C@H](C[C@H](O3)C)NCC)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CSC=C5)C
InChI: InChI=1S/C42H63FN4O10S/c1-11-31-42(9)34(47(39(52)57-42)17-14-13-16-46-21-30(45-23-46)28-15-18-58-22-28)26(5)32(48)24(3)20-40(7,53-10)36(27(6)35(50)41(8,43)38(51)55-31)56-37-33(49)29(44-12-2)19-25(4)54-37/h15,18,21-27,29,31,33-34,36-37,44,49H,11-14,16-17,19-20H2,1-10H3/t24-,25-,26+,27-,29+,31-,33+,34?,36-,37+,40-,41+,42-/m1/s1
SMILES: CC1=CC(=C(C=C1)O)C(CCNC2[C@H]3[C@@H]2CN(C3)CC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C28H32N2O/c1-20-12-13-27(31)24(16-20)23(22-10-6-3-7-11-22)14-15-29-28-25-18-30(19-26(25)28)17-21-8-4-2-5-9-21/h2-13,16,23,25-26,28-29,31H,14-15,17-19H2,1H3/t23?,25-,26+,28?
SMILES: C1C[C@]2(C=C[C@@]3(CCCO3)[C@@]4([C@@]25CCCO5)CCCO4)OC1
InChI: InChI=1S/C18H26O4/c1-5-15(19-11-1)9-10-16(6-2-12-20-16)18(8-4-14-22-18)17(15)7-3-13-21-17/h9-10H,1-8,11-14H2/t15-,16+,17-,18-/m1/s1
SMILES: C1=CC=C(C=C1)CS(=O)(=O)[C@@H]2[C@@H](C(=O)N2CC(=O)O)NC(=O)COC3=CC=CC=C3
InChI: InChI=1S/C20H20N2O7S/c23-16(12-29-15-9-5-2-6-10-15)21-18-19(26)22(11-17(24)25)20(18)30(27,28)13-14-7-3-1-4-8-14/h1-10,18,20H,11-13H2,(H,21,23)(H,24,25)/t18-,20-/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C34H30O9/c35-21-27-28(41-31(36)24-15-7-2-8-16-24)29(42-32(37)25-17-9-3-10-18-25)30(43-33(38)26-19-11-4-12-20-26)34(40-27)39-22-23-13-5-1-6-14-23/h1-20,27-30,34-35H,21-22H2/t27-,28-,29+,30-,34-/m1/s1
SMILES: CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[Si](C(C)C)(C(C)C)C(C)C)OCC=C)OCC2=CC=CC(=C2)COC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)OCC7=CC=CC=C7
InChI: InChI=1S/C62H82O11SSi/c1-9-34-65-56-54(43-71-75(44(3)4,45(5)6)46(7)8)73-62(74-10-2)60(69-39-49-28-19-13-20-29-49)58(56)67-41-52-33-23-32-51(35-52)36-64-42-53-55(63)57(66-37-47-24-15-11-16-25-47)59(68-38-48-26-17-12-18-27-48)61(72-53)70-40-50-30-21-14-22-31-50/h9,11-33,35,44-46,53-63H,1,10,34,36-43H2,2-8H3/t53-,54-,55-,56-,57+,58+,59-,60-,61+,62+/m1/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6Cl)O)OC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C48H39ClN4O4/c49-44-41-45(51-32-50-44)53(33-52-41)46-42(54)43(57-48(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)40(56-46)31-55-47(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,32-33,40,42-43,46,54H,31H2/t40-,42-,43-,46-/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)NC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN6CCC[C@H]6C(=O)OC(C)(C)C
InChI: InChI=1S/C44H53N3O8S/c1-29-13-23-36(24-14-29)56(51,52)46-37(26-31-10-7-6-8-11-31)41(49)45-35-21-19-34(20-22-35)43-53-39(27-47-25-9-12-38(47)42(50)55-44(3,4)5)30(2)40(54-43)33-17-15-32(28-48)16-18-33/h6-8,10-11,13-24,30,37-40,43,46,48H,9,12,25-28H2,1-5H3,(H,45,49)/t30-,37-,38+,39+,40+,43+/m1/s1
SMILES: C1CCN2[C@H]3CCNC[C@H]3C4=CC(=CC(=C42)C1)C5=CC(=C(C=C5)F)F
InChI: InChI=1S/C21H22F2N2/c22-18-5-4-13(11-19(18)23)15-9-14-3-1-2-8-25-20-6-7-24-12-17(20)16(10-15)21(14)25/h4-5,9-11,17,20,24H,1-3,6-8,12H2/t17-,20-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H]([C@H]3CO[C@@H]([C@@H]2Br)O3)OCC4=CC=CC=C4
InChI: InChI=1S/C20H22BrNO5S/c1-13-7-9-15(10-8-13)28(23,24)22-18-17(21)20-26-12-16(27-20)19(18)25-11-14-5-3-2-4-6-14/h2-10,16-20,22H,11-12H2,1H3/t16-,17-,18-,19-,20-/m1/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@H](C1=O)C3=C(C2(C)C)NC4=CC=CC=C43)C=C
InChI: InChI=1S/C20H23NO/c1-5-20(4)11-10-13-16(18(20)22)15-12-8-6-7-9-14(12)21-17(15)19(13,2)3/h5-9,13,16,21H,1,10-11H2,2-4H3/t13-,16-,20+/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)C2=NO[C@@]3([C@H]2C4(C(=CC3=O)N(CCO4)CC5=CC=CC=C5)O)C)C
InChI: InChI=1S/C26H28N2O4/c1-16-12-17(2)22(18(3)13-16)23-24-25(4,32-27-23)21(29)14-20-26(24,30)31-11-10-28(20)15-19-8-6-5-7-9-19/h5-9,12-14,24,30H,10-11,15H2,1-4H3/t24-,25-,26?/m0/s1
SMILES: CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N[C@@]2(CC[C@H]([C@H](C2)F)N3CCC4(CC3)OCCO4)C5=CC=CC=C5
InChI: InChI=1S/C31H35F7N2O3/c1-27(2,21-16-22(30(33,34)35)18-23(17-21)31(36,37)38)26(41)39-28(20-6-4-3-5-7-20)9-8-25(24(32)19-28)40-12-10-29(11-13-40)42-14-15-43-29/h3-7,16-18,24-25H,8-15,19H2,1-2H3,(H,39,41)/t24-,25+,28+/m0/s1
SMILES: CCCC[C@H](C)C1=C(C(=NO1)C)C2=N[C@H]([C@@H](O2)C3=CC=CC=C3)COC
InChI: InChI=1S/C21H28N2O3/c1-5-6-10-14(2)19-18(15(3)23-26-19)21-22-17(13-24-4)20(25-21)16-11-8-7-9-12-16/h7-9,11-12,14,17,20H,5-6,10,13H2,1-4H3/t14-,17-,20-/m0/s1
SMILES: C1[C@@H]([C@@H](C2=CC=CC=C21)NC(=O)C3=NN(C\4=C3CSC/C4=C\C5=CC=C(C=C5)F)C6=C(C=C(C=C6)Cl)Cl)O
InChI: InChI=1S/C29H22Cl2FN3O2S/c30-19-7-10-24(23(31)13-19)35-28-18(11-16-5-8-20(32)9-6-16)14-38-15-22(28)27(34-35)29(37)33-26-21-4-2-1-3-17(21)12-25(26)36/h1-11,13,25-26,36H,12,14-15H2,(H,33,37)/b18-11+/t25-,26+/m0/s1
SMILES: CCOC1=C(C=C(C=C1)C(=O)NNC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)OC
InChI: InChI=1S/C20H23N3O6/c1-3-29-15-9-8-12(10-16(15)28-2)18(25)22-21-17(24)11-23-19(26)13-6-4-5-7-14(13)20(23)27/h4-5,8-10,13-14H,3,6-7,11H2,1-2H3,(H,21,24)(H,22,25)/t13-,14-/m1/s1
SMILES: CC[C@H]1[C@H]2CCCCN(C2=O)[C@@H](CC(=O)C3[C@H]1OC(=O)[C@@H]3C)[C@@H]4C[C@@H](C(=O)O4)C
InChI: InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,17-,18?,19-/m0/s1
SMILES: COC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H]([C@]2(O3)C4=CC=NC=C4)C(=O)OC)C(=O)OC)OC
InChI: InChI=1S/C21H21NO7/c1-25-14-9-12-13(10-15(14)26-2)21(11-5-7-22-8-6-11)17(20(24)28-4)16(18(12)29-21)19(23)27-3/h5-10,16-18H,1-4H3/t16-,17+,18-,21+/m1/s1
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OCC6=CC=CC=C6)C)C)(C)CO)O
InChI: InChI=1S/C37H54O4/c1-32(2)18-20-37(31(40)41-23-25-10-8-7-9-11-25)21-19-35(5)26(27(37)22-32)12-13-29-33(3)16-15-30(39)34(4,24-38)28(33)14-17-36(29,35)6/h7-12,27-30,38-39H,13-24H2,1-6H3/t27-,28+,29+,30-,33-,34-,35+,36+,37-/m0/s1
SMILES: CC1=CC2=C([C@H]3[C@@]([C@]4([C@@H]2C(=CC4)C(C)C)C)(OC(O3)(C)C)C(=O)OC)C(=C1)OC
InChI: InChI=1S/C24H32O5/c1-13(2)15-9-10-23(6)19(15)16-11-14(3)12-17(26-7)18(16)20-24(23,21(25)27-8)29-22(4,5)28-20/h9,11-13,19-20H,10H2,1-8H3/t19-,20+,23-,24-/m1/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)(=O)C4=CC=CC5=C4N=CC=C5)NC(=O)C(F)(F)F)O
InChI: InChI=1S/C36H44F3N5O6S2/c1-35(2,3)43-33(47)27-18-29-24(14-16-51-29)19-44(27)20-28(45)25(17-22-9-5-4-6-10-22)41-32(46)26(42-34(48)36(37,38)39)21-52(49,50)30-13-7-11-23-12-8-15-40-31(23)30/h4-13,15,24-29,45H,14,16-21H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t24-,25+,26-,27+,28-,29+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)NC2=C(C=C(C(=C2)C)C)N=NC3=CC(=C(C=C3)C)C)O)O)O
InChI: InChI=1S/C22H29N3O4/c1-11-6-7-16(8-12(11)2)24-25-18-10-14(4)13(3)9-17(18)23-22-21(28)20(27)19(26)15(5)29-22/h6-10,15,19-23,26-28H,1-5H3/t15-,19+,20+,21+,22-/m0/s1
SMILES: CC1C([C@@H]([C@@]2(C[C@@H](C(=C(C2(C)C)C(=O)C1=O)C)OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)C(C)(C)C)O)O)OC(=O)C3=CC(=CC=C3)F)[C@@]4(COC4CCO)OC(=O)C
InChI: InChI=1S/C41H56FNO13/c1-20(2)16-26(43-37(51)38(6,7)8)32(47)36(50)54-27-18-41(52)34(55-35(49)24-12-11-13-25(42)17-24)30(40(56-23(5)45)19-53-28(40)14-15-44)22(4)31(46)33(48)29(21(27)3)39(41,9)10/h11-13,17,20,22,26-28,30,32,34,44,47,52H,14-16,18-19H2,1-10H3,(H,43,51)/t22?,26-,27-,28?,30?,32+,34-,40-,41+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)SC2=NN=C(N2CC=C)C3=CC=NC=C3
InChI: InChI=1S/C21H29N5OS/c1-5-13-26-19(17-9-11-22-12-10-17)24-25-21(26)28-16(4)20(27)23-18-8-6-7-14(2)15(18)3/h5,9-12,14-16,18H,1,6-8,13H2,2-4H3,(H,23,27)/t14-,15-,16-,18+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)N(CC2=CC=CS2)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H26N2OS2/c1-15-6-3-4-8-19(15)21-20(24)22(14-18-7-5-13-25-18)16-9-11-17(23-2)12-10-16/h5,7,9-13,15,19H,3-4,6,8,14H2,1-2H3,(H,21,24)/t15-,19+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]([C@@H](C=C([C@H]1O[Si](C)(C)C(C)(C)C)C#N)O)O
InChI: InChI=1S/C19H37NO4Si2/c1-18(2,3)25(7,8)23-16-13(12-20)11-14(21)15(22)17(16)24-26(9,10)19(4,5)6/h11,14-17,21-22H,1-10H3/t14-,15-,16-,17+/m1/s1
SMILES: CN(CC=C)C[C@@H]1[C@H]([C@@H](OC(O1)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C5=CC=C(C=C5)CO)C6=CC=CC=C6
InChI: InChI=1S/C37H37N3O5S/c1-3-22-40(2)24-32-34(27-10-5-4-6-11-27)36(29-19-17-26(25-41)18-20-29)45-37(44-32)30-13-7-15-31(23-30)39-46(42,43)33-16-8-12-28-14-9-21-38-35(28)33/h3-21,23,32,34,36-37,39,41H,1,22,24-25H2,2H3/t32-,34-,36+,37?/m1/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]3C[C@@H](O[C@@H](O3)C4=CC=C(C=C4)C5=CC=CC(=C5)CN6C(=O)C7=CC=CC=C7C6=O)C8=CC=C(C=C8)CO
InChI: InChI=1S/C47H53N3O6/c1-47(2,3)48-43(52)41-24-23-33-10-4-7-14-40(33)49(41)28-37-26-42(34-17-15-30(29-51)16-18-34)56-46(55-37)35-21-19-32(20-22-35)36-11-8-9-31(25-36)27-50-44(53)38-12-5-6-13-39(38)45(50)54/h5-6,8-9,11-13,15-22,25,33,37,40-42,46,51H,4,7,10,14,23-24,26-29H2,1-3H3,(H,48,52)/t33-,37+,40-,41-,42-,46-/m1/s1
SMILES: C1CN(CCC1C2=NOC3=C2SC=C3)C[C@H]4C[C@@H]4C(=O)NCCCN5C=CN=C5
InChI: InChI=1S/C21H27N5O2S/c27-21(23-5-1-7-26-10-6-22-14-26)17-12-16(17)13-25-8-2-15(3-9-25)19-20-18(28-24-19)4-11-29-20/h4,6,10-11,14-17H,1-3,5,7-9,12-13H2,(H,23,27)/t16-,17+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(O4)CO)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C26H20BrCl2N3O8/c27-11-30-23(36)25(28)9-17-15(20(26(25,29)24(30)37)18-7-4-14(10-33)40-18)5-6-16-19(17)22(35)31(21(16)34)12-2-1-3-13(8-12)32(38)39/h1-5,7-8,16-17,19-20,33H,6,9-11H2/t16-,17+,19-,20+,25+,26-/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@H](CC=C)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])C=C)C
InChI: InChI=1S/C24H28N2O6S/c1-5-12-20(23-21(6-2)31-24(3,4)32-23)25(17-18-13-8-7-9-14-18)33(29,30)22-16-11-10-15-19(22)26(27)28/h5-11,13-16,20-21,23H,1-2,12,17H2,3-4H3/t20-,21+,23-/m0/s1
SMILES: C[C@]12CCC[C@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4C[NH+]5CCC[C@@H]5COC)CO3
InChI: InChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/p+1/t14-,15-,16-,17-,18-,20-,21-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=NC4=C(C3=N)N=C(N4[C@H]5[C@H]6[C@@H]([C@H](O5)CO)OC(O6)(C)C)Cl)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)C
InChI: InChI=1S/C42H46ClN5O8/c1-40(2)53-32-24(22-51-42(25-12-8-6-9-13-25,26-14-10-7-11-15-26)27-16-18-28(50-5)19-17-27)20-29(33(32)54-40)47-23-45-37-31(36(47)44)46-39(43)48(37)38-35-34(30(21-49)52-38)55-41(3,4)56-35/h6-19,23-24,29-30,32-35,38,44,49H,20-22H2,1-5H3/t24-,29-,30-,32-,33+,34-,35-,38-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N5CCN(C5)C)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])[C@@H](C)O
InChI: InChI=1S/C34H38N6O11S/c1-19-28-27(20(2)41)32(43)38(28)29(33(44)50-16-21-4-8-23(9-5-21)39(46)47)30(19)52-25-14-26(31(42)36-13-12-35(3)18-36)37(15-25)34(45)51-17-22-6-10-24(11-7-22)40(48)49/h4-11,19-20,25-28,41H,12-18H2,1-3H3/t19-,20-,25+,26+,27-,28-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)CCN2C(=O)COC3=CC=CC=C32
InChI: InChI=1S/C21H27N3O6/c1-14-6-2-3-7-15(14)22-21(28)23-18(25)12-30-20(27)10-11-24-16-8-4-5-9-17(16)29-13-19(24)26/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H2,22,23,25,28)/t14-,15-/m0/s1
SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2)[C@@H]3[C@H]([C@H](C4=C(O3)C=C(C=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)O)OCC7=CC=CC=C7
InChI: InChI=1S/C43H38O7/c44-41-40-38(49-29-33-19-11-4-12-20-33)24-35(46-26-30-13-5-1-6-14-30)25-39(40)50-43(42(41)45)34-21-22-36(47-27-31-15-7-2-8-16-31)37(23-34)48-28-32-17-9-3-10-18-32/h1-25,41-45H,26-29H2/t41-,42-,43+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)CSC4=CC=CC=C4)C)[C@H](C)C(=O)N(C)CC[NH+](C)C)O
InChI: InChI=1S/C28H41N3O2S2/c1-18(27(33)31(6)15-14-30(4)5)21-12-13-28(3)16-22-25(19(2)24(28)26(21)32)29-23(35-22)17-34-20-10-8-7-9-11-20/h7-11,18-19,21,24,26,32H,12-17H2,1-6H3/p+1/t18-,19-,21+,24+,26-,28-/m0/s1
SMILES: C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2NC(=O)CC3=CC=CC=C3)CC4=CC=CC=C4NC(=O)CC5=CC=CC=C5)O)O
InChI: InChI=1S/C34H36N4O6S/c39-31-23-37(21-27-15-7-9-17-29(27)35-33(41)19-25-11-3-1-4-12-25)45(43,44)38(24-32(31)40)22-28-16-8-10-18-30(28)36-34(42)20-26-13-5-2-6-14-26/h1-18,31-32,39-40H,19-24H2,(H,35,41)(H,36,42)/t31-,32-/m0/s1
SMILES: C/C(=C\COC(=O)C1=CC=CC=C1)/CC[C@@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C
InChI: InChI=1S/C27H36O3/c1-19(16-18-30-25(29)21-9-7-6-8-10-21)11-13-22-20(2)12-14-23-26(3,4)24(28)15-17-27(22,23)5/h6-10,16,22-23H,2,11-15,17-18H2,1,3-5H3/b19-16+/t22-,23+,27-/m1/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H](C[C@H]4N3CCC4)C(=O)NC5=CC=C(C=C5)OC
InChI: InChI=1S/C23H25N3O3/c1-14-5-10-20-18(12-14)23(22(28)25-20)19(13-16-4-3-11-26(16)23)21(27)24-15-6-8-17(29-2)9-7-15/h5-10,12,16,19H,3-4,11,13H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+,23-/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C=O)C
InChI: InChI=1S/C16H18N2O4S/c1-16(2)11(8-19)18-14(21)13(15(18)23-16)17-12(20)9-22-10-6-4-3-5-7-10/h3-8,11,13,15H,9H2,1-2H3,(H,17,20)/t11-,13+,15+/m0/s1
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI: InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1
SMILES: C[S+](CCCCC(C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C17H26N6O5S/c1-29(5-3-2-4-9(18)17(26)27)6-10-12(24)13(25)16(28-10)23-8-22-11-14(19)20-7-21-15(11)23/h7-10,12-13,16,24-25H,2-6,18H2,1H3,(H2-,19,20,21,26,27)/t9?,10-,12-,13-,16-,29?/m1/s1
SMILES: C[C@H]1C(=O)CCC2[C@@]1([C@@H](CC3[C@]2(CC[C@@]4([C@@]3(CC(=O)[C@@]5(C4CC(C(=O)C5)(C)C)C)C)C)C)O)C
InChI: InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19?,20?,21?,22+,26-,27-,28-,29+,30+/m0/s1
SMILES: C1CC[C@@H]2[C@]3(CC1)O[C@H](C([C@]2(C(=N)O3)C#N)(C#N)C#N)C4=CC=CC=C4
InChI: InChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2/t15-,16-,19+,20+/m0/s1