EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=C(C(=O)NC3=O)CNC)CO)C
InChI: InChI=1S/C14H21N3O6/c1-14(2)22-9-8(6-18)21-12(10(9)23-14)17-5-7(4-15-3)11(19)16-13(17)20/h5,8-10,12,15,18H,4,6H2,1-3H3,(H,16,19,20)/t8-,9-,10-,12-/m1/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)Br)O)OC)C(=O)N(C4=O)C(C)(C)C)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C32H33BrN2O6/c1-31(2,3)35-27(37)19-12-11-18-20(24(19)29(35)39)15-21-28(38)34(17-9-7-6-8-10-17)30(40)32(21,4)25(18)16-13-22(33)26(36)23(14-16)41-5/h6-11,13-14,19-21,24-25,36H,12,15H2,1-5H3/t19-,20+,21-,24-,25-,32+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCC[NH+]2CN3C(=S)N=C(N3)C4=CC=CS4
InChI: InChI=1S/C16H22N4S2/c21-16-17-15(14-8-4-10-22-14)18-20(16)11-19-9-3-6-12-5-1-2-7-13(12)19/h4,8,10,12-13H,1-3,5-7,9,11H2,(H,17,18,21)/p+1/t12-,13-/m0/s1
SMILES: C1[C@H]2[C@H](CS1(=O)=O)SC(=N)N2C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C11H10Cl2N2O2S2/c12-6-1-2-8(7(13)3-6)15-9-4-19(16,17)5-10(9)18-11(15)14/h1-3,9-10,14H,4-5H2/t9-,10-/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C5=C(C(=CC=C5)OC)C(=C4C(=C23)O)O)O)O)(C(=O)C)O)N)O
InChI: InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)C2=CC=C(O2)Br
InChI: InChI=1S/C15H20BrNO4/c1-9-4-3-5-11(10(9)2)17-14(18)8-20-15(19)12-6-7-13(16)21-12/h6-7,9-11H,3-5,8H2,1-2H3,(H,17,18)/t9-,10+,11-/m1/s1
SMILES: C1=CC=C(C=C1)C[C@@H]([C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC#N)NC(=O)OCC4=CC=CC=C4)NC(=O)[C@H](CC#N)NC(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C42H42N6O7/c43-23-21-33(47-41(51)53-27-31-17-9-3-10-18-31)39(49)45-35(25-29-13-5-1-6-14-29)37-38(55-37)36(26-30-15-7-2-8-16-30)46-40(50)34(22-24-44)48-42(52)54-28-32-19-11-4-12-20-32/h1-20,33-38H,21-22,25-28H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t33-,34-,35-,36-,37-,38+/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)C(=O)C)N)O
InChI: InChI=1S/C27H29NO9/c1-10(29)12-7-14-20(17(8-12)37-18-9-15(28)23(30)11(2)36-18)27(34)22-21(25(14)32)24(31)13-5-4-6-16(35-3)19(13)26(22)33/h4-6,11-12,15,17-18,23,30,32,34H,7-9,28H2,1-3H3/t11-,12?,15-,17-,18-,23+/m0/s1
SMILES: C[C@@H]1C(=CC=C[C@]1(C)C(=O)C)C2=N[C@H](CO2)C(C)(C)C
InChI: InChI=1S/C17H25NO2/c1-11-13(8-7-9-17(11,6)12(2)19)15-18-14(10-20-15)16(3,4)5/h7-9,11,14H,10H2,1-6H3/t11-,14-,17+/m1/s1
SMILES: C[C@@H]1CC=C2[C@@]13C[C@H]([C@](C2(CO)CO)(C)O)OC(=O)[C@@H]3O
InChI: InChI=1S/C15H22O6/c1-8-3-4-9-14(6-16,7-17)13(2,20)10-5-15(8,9)11(18)12(19)21-10/h4,8,10-11,16-18,20H,3,5-7H2,1-2H3/t8-,10-,11+,13+,15-/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@]4(C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=CC(=C5)OC)O)Cl)C)Cl
InChI: InChI=1S/C25H26Cl2N2O6/c1-4-9-29-20(31)14-7-6-13-16(18(14)21(29)32)11-24(26)22(33)28(2)23(34)25(24,27)19(13)15-10-12(35-3)5-8-17(15)30/h5-6,8,10,14,16,18-19,30H,4,7,9,11H2,1-3H3/t14-,16+,18-,19+,24+,25-/m0/s1
SMILES: CCCC(=O)OCC(=O)N1[C@H]([C@H]2CCC/C(=C\C3=CC=CO3)/C2=N1)C4=CC=CO4
InChI: InChI=1S/C22H24N2O5/c1-2-6-20(26)29-14-19(25)24-22(18-10-5-12-28-18)17-9-3-7-15(21(17)23-24)13-16-8-4-11-27-16/h4-5,8,10-13,17,22H,2-3,6-7,9,14H2,1H3/b15-13+/t17-,22+/m0/s1
SMILES: CC(C)OC1(O[C@H]2[C@H]3[C@@H](COC(O3)C4=CC=CC=C4)O[C@H]([C@H]2O1)OCC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C30H32O7/c1-20(2)35-30(23-16-10-5-11-17-23)36-26-25-24(19-32-28(34-25)22-14-8-4-9-15-22)33-29(27(26)37-30)31-18-21-12-6-3-7-13-21/h3-17,20,24-29H,18-19H2,1-2H3/t24-,25-,26+,27+,28?,29-,30?/m1/s1
SMILES: C1CCCCCC2=C(CCCC1)C(=C(S2)NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)O)C#N
InChI: InChI=1S/C24H32N2O3S/c25-14-18-17-9-7-5-3-1-2-4-6-8-10-19(17)30-23(18)26-22(27)20-15-11-12-16(13-15)21(20)24(28)29/h15-16,20-21H,1-13H2,(H,26,27)(H,28,29)/t15-,16+,20-,21+/m1/s1
SMILES: CCOC(=O)/C=C/CC[C@H]1[C@@H](OC(O1)(C)C)C(C)(C)O[N+](=O)[O-]
InChI: InChI=1S/C15H25NO7/c1-6-20-12(17)10-8-7-9-11-13(22-15(4,5)21-11)14(2,3)23-16(18)19/h8,10-11,13H,6-7,9H2,1-5H3/b10-8+/t11-,13+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(C6=CC=CC=C56)O)C(=O)N(C4=O)C7=CC(=CC=C7)[N+](=O)[O-])C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C37H29N3O7/c1-37-29(34(43)39(36(37)45)20-8-3-2-4-9-20)19-28-26(32(37)25-16-17-30(41)24-13-6-5-12-23(24)25)14-15-27-31(28)35(44)38(33(27)42)21-10-7-11-22(18-21)40(46)47/h2-14,16-18,27-29,31-32,41H,15,19H2,1H3/t27-,28+,29-,31-,32-,37+/m0/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC=O)C)C
InChI: InChI=1S/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19-,20-,21-,22-,24+,25-/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC4=CC=CC=C4
InChI: InChI=1S/C21H24N2O6S/c1-14(24)22-16-7-9-17(10-8-16)30(25,26)23-18-12-28-21-19(13-29-20(18)21)27-11-15-5-3-2-4-6-15/h2-10,18-21,23H,11-13H2,1H3,(H,22,24)/t18-,19+,20+,21+/m0/s1
SMILES: CCCC[C@@]1(CC[C@@]2(O1)CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C)[C@H](/C=C/C(=C/C(=O)OCC[Si](C)(C)C)/C)OC(=O)CCC(=O)OCC[Si](C)(C)C
InChI: InChI=1S/C56H104O10Si4/c1-22-23-33-55(49(29-26-44(3)41-52(59)61-38-40-68(15,16)17)63-51(58)31-30-50(57)60-37-39-67(12,13)14)35-36-56(66-55)34-32-45(4)47(64-56)27-24-43(2)25-28-48(65-70(20,21)54(9,10)11)46(5)42-62-69(18,19)53(6,7)8/h24-26,28-29,41,45-49H,22-23,27,30-40,42H2,1-21H3/b28-25+,29-26+,43-24+,44-41+/t45-,46-,47+,48-,49-,55+,56-/m0/s1
SMILES: CCCCCC(=O)O/N=C\1/CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4(C#C)OC(=O)C)C
InChI: InChI=1S/C28H39NO4/c1-5-7-8-9-26(31)33-29-21-11-13-22-20(18-21)10-12-24-23(22)14-16-27(4)25(24)15-17-28(27,6-2)32-19(3)30/h2,18,22-25H,5,7-17H2,1,3-4H3/b29-21-/t22-,23+,24+,25-,27-,28?/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCOCCO)C(=O)CCC6CCCC6)OCC=C
InChI: InChI=1S/C59H88N4O12/c1-3-5-6-7-8-9-10-11-12-17-32-60-58(68)74-48-29-30-53-51(41-48)56-49(23-16-19-35-65)46(22-15-18-34-64)40-50-52(61-73-43-45-24-27-47(28-25-45)63(69)70)42-54(59(75-53,57(50)56)72-37-4-2)62(33-38-71-39-36-66)55(67)31-26-44-20-13-14-21-44/h4,24-25,27-30,40-41,44,46,49,54,56-57,64-66H,2-3,5-23,26,31-39,42-43H2,1H3,(H,60,68)/t46-,49+,54-,56+,57+,59+/m0/s1
SMILES: C#CCN1C(=O)C(=C(NC1=O)N)NC(=O)[C@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C17H16N4O3/c1-2-8-21-16(23)13(14(18)20-17(21)24)19-15(22)12-9-11(12)10-6-4-3-5-7-10/h1,3-7,11-12H,8-9,18H2,(H,19,22)(H,20,24)/t11-,12+/m1/s1
SMILES: CC1=CC(=C(C=C1)OC)C(CC(=O)OCC(=O)NC2[C@H]3[C@@H]2CNC3)C4=CC=CC=C4
InChI: InChI=1S/C24H28N2O4/c1-15-8-9-21(29-2)18(10-15)17(16-6-4-3-5-7-16)11-23(28)30-14-22(27)26-24-19-12-25-13-20(19)24/h3-10,17,19-20,24-25H,11-14H2,1-2H3,(H,26,27)/t17?,19-,20+,24?
SMILES: C[C@@]1([C@]2([C@@]1(C([NH+]=C2N)(OC)OC)C#N)C#N)CC(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C20H24N4O2/c1-16(2,14-9-7-6-8-10-14)11-17(3)18(12-21)15(23)24-20(25-4,26-5)19(17,18)13-22/h6-10H,11H2,1-5H3,(H2,23,24)/p+1/t17-,18-,19+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C28H32O6/c1-30-28-25(29)27(33-19-23-15-9-4-10-16-23)26(32-18-22-13-7-3-8-14-22)24(34-28)20-31-17-21-11-5-2-6-12-21/h2-16,24-29H,17-20H2,1H3/t24-,25-,26-,27-,28+/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=C\P(=O)(OC)OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CSC8=CC=[N+](C=C8)CCF
InChI: InChI=1S/C50H47FN5O8PS3/c1-61-39-21-19-34(20-22-39)29-64-48(59)44-35(31-66-40-23-26-55(27-24-40)28-25-51)32-67-47-43(46(58)56(44)47)53-45(57)41(30-65(60,62-2)63-3)42-33-68-49(52-42)54-50(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-24,26-27,30,33,43,47H,25,28-29,31-32H2,1-3H3,(H-,52,53,54,57)/p+1/b41-30-/t43-,47-/m1/s1
SMILES: CC[C@H](C)[C@@H]([C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)/C=C\C)NC(=O)C)O
InChI: InChI=1S/C16H28N2O4/c1-5-7-11-8-12(16(21)22)18-13(11)14(17-10(4)19)15(20)9(3)6-2/h5,7,9,11-15,18,20H,6,8H2,1-4H3,(H,17,19)(H,21,22)/b7-5-/t9-,11+,12+,13+,14+,15-/m0/s1
SMILES: C[C@@H]1[C@H](N(CN(C1=O)[C@@H](C)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H28N2O3/c1-20-25(24-16-10-5-11-17-24)29(27(31)32-18-22-12-6-3-7-13-22)19-28(26(20)30)21(2)23-14-8-4-9-15-23/h3-17,20-21,25H,18-19H2,1-2H3/t20-,21+,25+/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-])[C@@]4(CC(=NO4)C5=CC=CC=C5)C)O
InChI: InChI=1S/C26H25N3O7/c1-15(30)22-21-12-19(26(2)13-20(27-36-26)17-6-4-3-5-7-17)23(28(21)24(22)31)25(32)35-14-16-8-10-18(11-9-16)29(33)34/h3-11,15,21-22,30H,12-14H2,1-2H3/t15-,21-,22-,26+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)NC56CC7CC(C5)CC(C7)C6)CN8CCN(CC8)CC9=CC=CC=C9
InChI: InChI=1S/C48H58N4O4/c1-33-44(31-52-19-17-51(18-20-52)30-34-7-3-2-4-8-34)55-46(56-45(33)40-15-13-35(32-53)14-16-40)43-12-6-11-42(25-43)41-10-5-9-36(24-41)29-49-47(54)50-48-26-37-21-38(27-48)23-39(22-37)28-48/h2-16,24-25,33,37-39,44-46,53H,17-23,26-32H2,1H3,(H2,49,50,54)/t33-,37?,38?,39?,44+,45+,46+,48?/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@@H]2[C@H]3CSCC=C3C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C21H20N4S/c1-13(2)14-3-5-15(6-4-14)19-18-10-26-8-7-16(18)17(9-22)20(25)21(19,11-23)12-24/h3-7,13,18-19H,8,10,25H2,1-2H3/t18-,19+/m0/s1
SMILES: CCOC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H26N2O3S/c1-2-23-17-9-11-18(12-10-17)24(21,22)20-19-16-8-7-14-5-3-4-6-15(14)13-16/h9-12,14-15,20H,2-8,13H2,1H3/b19-16+/t14-,15-/m1/s1
SMILES: CN(C)C(=O)C=CC1=CC=CC(=C1)CN2[C@H]3C(=O)O[C@@H]4C[C@]3([C@H](O2)[C@@H]5[C@H]4OC6(O5)CC7=CC=CC=C7C6)C(=O)N8CCC[C@@H]8C(=O)NCCO
InChI: InChI=1S/C37H42N4O9/c1-39(2)28(43)13-12-22-7-5-8-23(17-22)21-41-31-34(45)47-27-20-37(31,35(46)40-15-6-11-26(40)33(44)38-14-16-42)32(50-41)30-29(27)48-36(49-30)18-24-9-3-4-10-25(24)19-36/h3-5,7-10,12-13,17,26-27,29-32,42H,6,11,14-16,18-21H2,1-2H3,(H,38,44)/t26-,27-,29+,30+,31+,32-,37+/m1/s1
SMILES: CC(=O)O[C@@H]1CN2CCS[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C
InChI: InChI=1S/C13H19NO6S/c1-7(15)18-10-6-14-4-5-21-13(14)12(20-9(3)17)11(10)19-8(2)16/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13-/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C2=NC3=CC=CC=C3S2)C(=O)OCC(=O)NC4CCCC4
InChI: InChI=1S/C21H26N2O3S/c24-19(22-14-7-1-2-8-14)13-26-21(25)16-10-4-3-9-15(16)20-23-17-11-5-6-12-18(17)27-20/h5-6,11-12,14-16H,1-4,7-10,13H2,(H,22,24)/t15-,16+/m1/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)O
InChI: InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15?,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1
SMILES: CC1=C2[C@@H]([C@H]([C@](CC2=NO1)(C)O)C(=O)C)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H18ClNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16+,17+/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C22H25FN2O3S/c23-19-7-11-21(12-8-19)29(27,28)24-20-9-5-17(6-10-20)22(26)25-14-13-16-3-1-2-4-18(16)15-25/h5-12,16,18,24H,1-4,13-15H2/t16-,18+/m1/s1
SMILES: CNC(=S)NNC(=O)[C@@H]1[C@H](N2CCC1CC2)SCC3=CC=C(C=C3)Cl
InChI: InChI=1S/C17H23ClN4OS2/c1-19-17(24)21-20-15(23)14-12-6-8-22(9-7-12)16(14)25-10-11-2-4-13(18)5-3-11/h2-5,12,14,16H,6-10H2,1H3,(H,20,23)(H2,19,21,24)/t14-,16-/m1/s1
SMILES: CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3(C4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI: InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22?,23-,24+,25+/m1/s1
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCC/C=C\C/C=C\CCCCCCCC
InChI: InChI=1S/C45H80O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23,25,38-39,42-45,48-50H,3-16,21-22,24,26-37H2,1-2H3,(H,51,52,53)/b19-17-,20-18-,25-23-/t38?,39-,42-,43+,44-,45+/m1/s1
SMILES: CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CN5C=CC=CC5=C4)C(=O)O
InChI: InChI=1S/C21H19N7O5S2/c1-33-25-14(13-9-35-21(22)23-13)17(29)24-15-18(30)28-16(20(31)32)11(8-34-19(15)28)6-26-7-12-4-2-3-5-27(12)10-26/h2-5,7,9-10,15,19H,6,8H2,1H3,(H3-,22,23,24,29,31,32)/p+1/b25-14+/t15-,19-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H]([C@H]1OC(=S)N3C=CN=C3)OC4(O2)CCCCC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H41N3O14S/c1-15(35)33-21-23(26-27(48-31(47-26)9-7-6-8-10-31)24(21)46-30(49)34-12-11-32-14-34)45-29-28(43-19(5)39)25(42-18(4)38)22(41-17(3)37)20(44-29)13-40-16(2)36/h11-12,14,20-29H,6-10,13H2,1-5H3,(H,33,35)/t20-,21-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1
SMILES: CCCCNC(=O)N(CC1=CC=C(C=C1)I)[C@@H]2[C@@H]([C@H](OC2=O)C)[C@@H](CO)O
InChI: InChI=1S/C19H27IN2O5/c1-3-4-9-21-19(26)22(10-13-5-7-14(20)8-6-13)17-16(15(24)11-23)12(2)27-18(17)25/h5-8,12,15-17,23-24H,3-4,9-11H2,1-2H3,(H,21,26)/t12-,15-,16+,17-/m1/s1
SMILES: C[C@]1([C@H](O1)C(C2=C(C(CC[C@H]2O[Si](C)(C)C(C)(C)C)(C)C)COCC3=CC(=C(C=C3)OC)OC)O)COCC4=CC=CC=C4
InChI: InChI=1S/C36H54O7Si/c1-34(2,3)44(9,10)43-29-18-19-35(4,5)27(23-40-22-26-16-17-28(38-7)30(20-26)39-8)31(29)32(37)33-36(6,42-33)24-41-21-25-14-12-11-13-15-25/h11-17,20,29,32-33,37H,18-19,21-24H2,1-10H3/t29-,32?,33-,36-/m1/s1
SMILES: CCC1=C(C2=CC3=NC(=C(C4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)C)C(=C4C)CC)C6=CC=C(C=C6)COC[C@@H]7[C@@H]([C@@H]([C@H]([C@H](O7)O)O)O)O)C(=C3CC)C)C
InChI: InChI=1S/C45H54N4O6/c1-9-28-22(5)32-17-36-30(11-3)24(7)40(48-36)39(27-15-13-26(14-16-27)20-54-21-38-42(50)43(51)44(52)45(53)55-38)41-25(8)31(12-4)37(49-41)18-33-23(6)29(10-2)35(47-33)19-34(28)46-32/h13-19,38,42-47,50-53H,9-12,20-21H2,1-8H3/t38-,42+,43+,44-,45+/m1/s1
SMILES: CCOC(=O)C1=NN([C@@H]2[C@@H]1C(=O)N(C2=O)CC3=CC=CC=C3)C(=O)C
InChI: InChI=1S/C17H17N3O5/c1-3-25-17(24)13-12-14(20(18-13)10(2)21)16(23)19(15(12)22)9-11-7-5-4-6-8-11/h4-8,12,14H,3,9H2,1-2H3/t12-,14-/m1/s1
SMILES: CN1CC[C@]23[C@@H]4C(=O)C(=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)[C@@H]6C[C@]78[C@@H]9C(=CC=C7[C@H](N6C)CC1=C8C(=C(C=C1)OC)O9)OC
InChI: InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1
SMILES: CO[C@@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)OC)[C@H]3C=C(ON3CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C23H24N2O6/c1-28-17-11-9-16(10-12-17)25-20(21(29-2)22(25)26)18-13-19(23(27)30-3)31-24(18)14-15-7-5-4-6-8-15/h4-13,18,20-21H,14H2,1-3H3/t18-,20+,21-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)OC(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C25H24N2O7/c1-15-3-7-17(8-4-15)23(29)32-14-20-19(34-24(30)18-9-5-16(2)6-10-18)13-22(33-20)27-12-11-21(28)26-25(27)31/h3-12,19-20,22H,13-14H2,1-2H3,(H,26,28,31)/t19-,20+,22+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C15H20N2O3S/c1-10(18)16-13-4-6-14(7-5-13)21(19,20)17-15-9-11-2-3-12(15)8-11/h4-7,11-12,15,17H,2-3,8-9H2,1H3,(H,16,18)/t11-,12+,15-/m0/s1
SMILES: C[C@H]1CC=C(C(=O)C2=C(C3(C[C@H]12)SCCS3)C)C(=C)C(=O)OC
InChI: InChI=1S/C18H22O3S2/c1-10-5-6-13(11(2)17(20)21-4)16(19)15-12(3)18(9-14(10)15)22-7-8-23-18/h6,10,14H,2,5,7-9H2,1,3-4H3/t10-,14+/m0/s1
SMILES: C1=CC=C2C(=C1)C3[C@H]4[C@@H](C2(C5=CC=CC=C35)[N+](=O)[O-])C(=O)N(C4=O)C6=CC=C(C=C6)F
InChI: InChI=1S/C24H15FN2O4/c25-13-9-11-14(12-10-13)26-22(28)20-19-15-5-1-3-7-17(15)24(27(30)31,21(20)23(26)29)18-8-4-2-6-16(18)19/h1-12,19-21H/t19?,20-,21+,24?/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@H]2C=C[C@@]([C@H]([C@@H]2O)O)(O)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H18O7/c21-16-15(26-18(23)13-7-3-1-4-8-13)11-12-20(25,17(16)22)27-19(24)14-9-5-2-6-10-14/h1-12,15-17,21-22,25H/t15-,16+,17-,20+/m0/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H](C[C@@H](O2)C3=CN=C(C=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C36H52N2O4Si2/c1-26(2)43(27(3)4)39-25-35-34(41-44(42-43,28(5)6)29(7)8)21-33(40-35)32-19-20-36(37-22-32)38(23-30-15-11-9-12-16-30)24-31-17-13-10-14-18-31/h9-20,22,26-29,33-35H,21,23-25H2,1-8H3/t33-,34+,35-/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(Cl)(Cl)Cl)CSC4=NN=CN4C
InChI: InChI=1S/C24H25Cl3N4O4S/c1-14-19(12-36-23-30-28-13-31(23)2)34-21(35-20(14)16-5-3-15(11-32)4-6-16)17-7-9-18(10-8-17)29-22(33)24(25,26)27/h3-10,13-14,19-21,32H,11-12H2,1-2H3,(H,29,33)/t14-,19+,20+,21+/m0/s1
SMILES: CCN(CC)CCN1C(=O)[C@@H]2[C@H](C1=O)C3C4=CC=CC=C4C2C5=CC=CC=C35
InChI: InChI=1S/C24H26N2O2/c1-3-25(4-2)13-14-26-23(27)21-19-15-9-5-6-10-16(15)20(22(21)24(26)28)18-12-8-7-11-17(18)19/h5-12,19-22H,3-4,13-14H2,1-2H3/t19?,20?,21-,22+
SMILES: C1C[C@@H]2[C@@H](N(N=C2C(=CC3=CC4=C(C=C3)OCO4)C1)C5=CC=CC=C5)C6=CC7=C(C=C6)OCO7
InChI: InChI=1S/C28H24N2O4/c1-2-6-21(7-3-1)30-28(20-10-12-24-26(15-20)34-17-32-24)22-8-4-5-19(27(22)29-30)13-18-9-11-23-25(14-18)33-16-31-23/h1-3,6-7,9-15,22,28H,4-5,8,16-17H2/t22-,28-/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)CCC=C
InChI: InChI=1S/C20H24O5/c1-5-6-7-15(22)24-14-9-11(3)16-13(21)8-10(2)17(16)19-18(14)12(4)20(23)25-19/h5,8,12,14,17-19H,1,6-7,9H2,2-4H3/t12-,14-,17-,18+,19+/m0/s1
SMILES: CC1([C@@H]2CC[C@]13CS(=O)(=O)N([C@@H]3C2)C(=O)[C@H]4[C@H](N4P(=O)(C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)[N+](=O)[O-])C
InChI: InChI=1S/C31H32N3O6PS/c1-30(2)22-17-18-31(30)20-42(39,40)33(26(31)19-22)29(35)28-27(21-13-15-23(16-14-21)34(36)37)32(28)41(38,24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,22,26-28H,17-20H2,1-2H3/t22-,26-,27-,28-,31-,32?/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](CC2=NC(=C([C@H](C2C1=O)C3=CC=C(C=C3)F)C(=O)OCC)C)C4=CC=C(C=C4)OC
InChI: InChI=1S/C29H30FNO6/c1-5-36-28(33)23-16(3)31-22-15-21(17-9-13-20(35-4)14-10-17)25(29(34)37-6-2)27(32)26(22)24(23)18-7-11-19(30)12-8-18/h7-14,21,24-26H,5-6,15H2,1-4H3/t21-,24+,25+,26?/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)CN2C3=CC=CC=C3C(=O)C=N2
InChI: InChI=1S/C19H25N5O2S/c1-12-6-5-8-15(13(12)2)21-19(27)23-22-18(26)11-24-16-9-4-3-7-14(16)17(25)10-20-24/h3-4,7,9-10,12-13,15H,5-6,8,11H2,1-2H3,(H,22,26)(H2,21,23,27)/t12-,13-,15+/m1/s1
SMILES: C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C(=O)[O-])O)(C)O)(C)C
InChI: InChI=1S/C19H34O4/c1-16(2)9-6-10-17(3)13(16)7-11-18(4,22)14(17)8-12-19(5,23)15(20)21/h13-14,22-23H,6-12H2,1-5H3,(H,20,21)/p-1/t13-,14+,17-,18+,19-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](ON=C2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H19NO3/c1-26-19-14-12-17(13-15-19)22(25)20-21(16-8-4-2-5-9-16)24-27-23(20)18-10-6-3-7-11-18/h2-15,20,23H,1H3/t20-,23-/m1/s1
SMILES: CC[C@H](C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O
InChI: InChI=1S/C17H26O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h5-6,9,12-15,17-22H,4,7H2,1-3H3/t9-,12-,13-,14+,15-,17+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@](C(=O)N1C)(C)O[C@@H]2[C@@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)OCC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C35H33FN2O5/c1-23-31(26-12-8-5-9-13-26)42-35(2,34(40)37(23)3)43-32-30(38(33(32)39)28-18-16-27(36)17-19-28)25-14-20-29(21-15-25)41-22-24-10-6-4-7-11-24/h4-21,23,30-32H,22H2,1-3H3/t23-,30+,31-,32-,35+/m1/s1
SMILES: C1C[C@H]2[C@@H](OC1)OC3=C2C(=O)C4=C(C3=O)C=CC5=CC=CC=C54
InChI: InChI=1S/C19H14O4/c20-16-12-8-7-10-4-1-2-5-11(10)14(12)17(21)15-13-6-3-9-22-19(13)23-18(15)16/h1-2,4-5,7-8,13,19H,3,6,9H2/t13-,19+/m1/s1
SMILES: CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2[C@H]([C@@H]2/C=C/[C@H]3[C@@H]([C@H](C[C@H](O3)CC(=O)O)NC)O)C)/C)C
InChI: InChI=1S/C29H45NO5/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(33)24(30-6)15-21(34-27)16-28(31)32/h8-11,13-14,17,20-27,29-30,33H,7,12,15-16H2,1-6H3,(H,31,32)/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,24+,25-,26-,27+,29-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NS(=O)(=O)C2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C16H25NO4S/c1-11-6-5-7-14(12(11)2)17-22(18,19)13-8-9-15(20-3)16(10-13)21-4/h8-12,14,17H,5-7H2,1-4H3/t11-,12-,14+/m1/s1
SMILES: COC1=CC=C(C=C1)CO[C@@H]2[C@H](C=C[C@@H]([C@H]2O)OCC3=CC=CC=C3OC)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H30O7/c1-32-23-14-12-20(13-15-23)18-35-28-26(36-29(31)21-8-4-3-5-9-21)17-16-25(27(28)30)34-19-22-10-6-7-11-24(22)33-2/h3-17,25-28,30H,18-19H2,1-2H3/t25-,26-,27+,28+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N(CC2=CC=CC=C2F)C(=O)C3=CC4=CC=CC=C4OC3=O
InChI: InChI=1S/C24H24FNO3/c1-16-8-2-6-12-21(16)26(15-18-10-3-5-11-20(18)25)23(27)19-14-17-9-4-7-13-22(17)29-24(19)28/h3-5,7,9-11,13-14,16,21H,2,6,8,12,15H2,1H3/t16-,21-/m1/s1
SMILES: CCC[C@H]1C[C@@]1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C)OCC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C38H52N4O7/c1-5-12-28-20-38(28,37(47)48)41-34(44)31-19-29(49-22-27-17-11-16-25-13-9-10-18-30(25)27)21-42(31)36(46)32(23(2)3)40-35(45)33(39-24(4)43)26-14-7-6-8-15-26/h9-11,13,16-18,23,26,28-29,31-33H,5-8,12,14-15,19-22H2,1-4H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t28-,29+,31-,32-,33-,38+/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](CC2=CC3=C(C=C2)OCCN3C)N=[N+]=[N-])[C@@H](CC4=CC5=C(C=C4)OCCN5C)N=[N+]=[N-])C
InChI: InChI=1S/C27H34N8O4/c1-27(2)38-25(19(30-32-28)13-17-5-7-23-21(15-17)34(3)9-11-36-23)26(39-27)20(31-33-29)14-18-6-8-24-22(16-18)35(4)10-12-37-24/h5-8,15-16,19-20,25-26H,9-14H2,1-4H3/t19-,20-,25+,26+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N2[C@@H]([C@H](NC2=S)[C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI: InChI=1S/C14H26N2O10S/c1-25-13-7(11(23)9(21)5(3-18)26-13)16-12(24)6(15-14(16)27)10(22)8(20)4(19)2-17/h4-13,17-24H,2-3H2,1H3,(H,15,27)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+/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)C(Cl)(Cl)Cl)CSC4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C28H26Cl3NO6S/c1-16-23(15-39-22-11-9-19(10-12-22)25(34)35)37-26(38-24(16)18-7-5-17(14-33)6-8-18)20-3-2-4-21(13-20)32-27(36)28(29,30)31/h2-13,16,23-24,26,33H,14-15H2,1H3,(H,32,36)(H,34,35)/t16-,23+,24+,26+/m1/s1
SMILES: CCN(CC(=O)NC1=CC(=CC=C1)OC)C(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C22H29N3O5/c1-3-24(14-19(26)23-15-7-6-8-16(13-15)30-2)20(27)11-12-25-21(28)17-9-4-5-10-18(17)22(25)29/h6-8,13,17-18H,3-5,9-12,14H2,1-2H3,(H,23,26)/t17-,18+
SMILES: CC1=CC(=CC(=C1)N2[C@@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)N(C)CC=C)C
InChI: InChI=1S/C20H27N3O3S/c1-5-6-22(4)19(26)14-10-15(24)18(25)16-17(14)23(20(27)21-16)13-8-11(2)7-12(3)9-13/h5,7-9,14-18,24-25H,1,6,10H2,2-4H3,(H,21,27)/t14-,15-,16-,17-,18+/m1/s1
SMILES: C[C@]12CCC(=NNC(=O)N)C[C@H]1CC[C@H]3[C@@H]2CC[C@]4(C3=CC=C4C5=CC(=O)OC5)C
InChI: InChI=1S/C24H31N3O3/c1-23-9-7-16(26-27-22(25)29)12-15(23)3-4-17-19-6-5-18(14-11-21(28)30-13-14)24(19,2)10-8-20(17)23/h5-6,11,15,17,20H,3-4,7-10,12-13H2,1-2H3,(H3,25,27,29)/t15-,17-,20+,23+,24-/m1/s1
SMILES: CC(=O)[O-].C[C@@]1(CC[C@@H](C[C@@H]1CNC2CCCCC2)O)C3CC[C@@]4(C([C@H]3O)CCC4=C)C.[NH4+]
InChI: InChI=1S/C25H43NO2.C2H4O2.H3N/c1-17-9-10-21-23(28)22(12-14-24(17,21)2)25(3)13-11-20(27)15-18(25)16-26-19-7-5-4-6-8-19;1-2(3)4;/h18-23,26-28H,1,4-16H2,2-3H3;1H3,(H,3,4);1H3/t18-,20+,21?,22?,23-,24+,25+;;/m1../s1
SMILES: B1(O[C@H]([C@@H](O1)C2CCCCC2)C3CCCCC3)[C@@H]([C@@H](C)C(=O)N4C(=O)OCC4(C)C)Br
InChI: InChI=1S/C23H37BBrNO5/c1-15(21(27)26-22(28)29-14-23(26,2)3)20(25)24-30-18(16-10-6-4-7-11-16)19(31-24)17-12-8-5-9-13-17/h15-20H,4-14H2,1-3H3/t15-,18+,19+,20-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN2C(=O)[C@@](NC2=O)(C)C3=C(C=CC(=C3)F)F
InChI: InChI=1S/C20H24F2N4O4/c1-11-5-3-4-6-15(11)23-18(29)24-16(27)10-26-17(28)20(2,25-19(26)30)13-9-12(21)7-8-14(13)22/h7-9,11,15H,3-6,10H2,1-2H3,(H,25,30)(H2,23,24,27,29)/t11-,15+,20+/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H25NO6/c1-3-27-15-10-8-14(9-11-15)18(23)12-28-21(26)13(2)22-19(24)16-6-4-5-7-17(16)20(22)25/h8-11,13,16-17H,3-7,12H2,1-2H3/t13-,16-,17-/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCC3=CC=CC=C3)[C@@]4([NH2+]1)C5=C(C=CC(=C5)Cl)NC4=O
InChI: InChI=1S/C22H20ClN3O3/c1-12-17-18(20(28)26(19(17)27)10-9-13-5-3-2-4-6-13)22(25-12)15-11-14(23)7-8-16(15)24-21(22)29/h2-8,11-12,17-18,25H,9-10H2,1H3,(H,24,29)/p+1/t12-,17-,18+,22+/m1/s1