EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1=CC=C(C=C1)C(=O)OC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C13H21O22P5/c14-13(6-4-2-1-3-5-6)30-7-8(31-36(15,16)17)10(33-38(21,22)23)12(35-40(27,28)29)11(34-39(24,25)26)9(7)32-37(18,19)20/h1-5,7-12H,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t7?,8-,9+,10+,11-,12?
SMILES: C1[C@@H]2[C@H]([C@H](C=CO2)OCC=O)O[C@@H](O1)C3=CC=CC=C3
InChI: InChI=1S/C15H16O5/c16-7-9-18-12-6-8-17-13-10-19-15(20-14(12)13)11-4-2-1-3-5-11/h1-8,12-15H,9-10H2/t12-,13+,14-,15+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OCC3=CC=CC=C3)NS(=O)(=O)CC4=CC=CC=C4
InChI: InChI=1S/C20H23NO5S/c22-27(23,14-16-9-5-2-6-10-16)21-17-12-25-20-18(13-26-19(17)20)24-11-15-7-3-1-4-8-15/h1-10,17-21H,11-14H2/t17-,18+,19+,20+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@]2(COC)O)Cl)CCC4=CC(=O)CC[C@H]34
InChI: InChI=1S/C21H29ClO3/c1-20-10-9-16-15-6-4-14(23)11-13(15)3-5-17(16)18(20)7-8-19(22)21(20,24)12-25-2/h8,11,15-18,24H,3-7,9-10,12H2,1-2H3/t15-,16+,17+,18-,20-,21-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)CC([C@@H]3CCC4=CC=CC=C34)C(=O)[O-].C1CC[C@H]2CN(CC[C@H]2C1)C(=O)CC([C@@H]3CCC4=CC=CC=C34)C(=O)[O-].[Ca+2]
InChI: InChI=1S/2C22H29NO3.Ca/c2*24-21(23-12-11-15-5-1-2-7-17(15)14-23)13-20(22(25)26)19-10-9-16-6-3-4-8-18(16)19;/h2*3-4,6,8,15,17,19-20H,1-2,5,7,9-14H2,(H,25,26);/q;;+2/p-2/t2*15-,17+,19-,20?;/m11./s1
SMILES: CC1CC(=O)OC[C@]23C[C@@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@@]45CO5)C)OC(=O)C=CC=CC(OCC1O)C(C)O)C)O
InChI: InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28+,29+/m0/s1
SMILES: C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C2C=CC(=C3)O)(C)C(=O)OC
InChI: InChI=1S/C18H22O4/c1-17-7-4-8-18(2,16(21)22-3)15(17)10-14(20)12-9-11(19)5-6-13(12)17/h5-6,9,15,19H,4,7-8,10H2,1-3H3/t15-,17-,18-/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CCC)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCCN5CC5)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H79N3O8/c1-5-9-10-11-12-13-14-15-16-21-33-57-48(55)52(26-6-2)45-37-43(50-59-8-4)41-35-38(22-17-19-30-53)40(23-18-20-31-54)46-42-36-39(56-34-29-51-27-28-51)24-25-44(42)60-49(45,47(41)46)58-32-7-3/h7,24-25,35-36,38,40,45-47,53-54H,3,5-6,8-23,26-34,37H2,1-2,4H3/t38-,40+,45-,46+,47+,49+/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C39H37NO6/c1-2-19-40-37(44)29-18-17-28-31(34(29)38(40)45)22-32-36(43)30(24-9-5-3-6-10-24)23-33(42)39(32,26-11-7-4-8-12-26)35(28)25-13-15-27(16-14-25)46-21-20-41/h3-17,23,29,31-32,34-35,41H,2,18-22H2,1H3/t29-,31+,32-,34-,35-,39-/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)S[C@@H]2[C@H](C(=O)N2)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H44N2O4SSi2/c1-13(27-30(9,10)21(3,4)5)15-17(25)23-19(15)29-20-16(18(26)24-20)14(2)28-31(11,12)22(6,7)8/h13-16,19-20H,1-12H3,(H,23,25)(H,24,26)/t13-,14-,15+,16+,19-,20-/m1/s1
SMILES: CC(C)C(C(=O)O[C@@H]1CC(=O)OCC2=C3[C@@H]([C@@H]([C@H]([C@@]3([C@H]([C@@H]([C@@H]2[C@]1(C)[C@@H](CC(=O)O)C(C)(CO)O)OC(=O)C)OC(=O)C(C(C)C)O)C)C4=COC=C4)O)O)O
InChI: InChI=1S/C38H54O17/c1-16(2)28(44)34(48)54-22-12-24(43)52-14-20-26-31(47)30(46)25(19-9-10-51-13-19)38(26,8)33(55-35(49)29(45)17(3)4)32(53-18(5)40)27(20)37(22,7)21(11-23(41)42)36(6,50)15-39/h9-10,13,16-17,21-22,25,27-33,39,44-47,50H,11-12,14-15H2,1-8H3,(H,41,42)/t21-,22+,25+,27+,28?,29?,30+,31-,32+,33-,36?,37+,38-/m0/s1
SMILES: CC1(C[C@@H]([C@H](C([NH2+]1)(C)C)[C@@H](C2=CC(=CC=C2)[N+](=O)[O-])O)O)C
InChI: InChI=1S/C16H24N2O4/c1-15(2)9-12(19)13(16(3,4)17-15)14(20)10-6-5-7-11(8-10)18(21)22/h5-8,12-14,17,19-20H,9H2,1-4H3/p+1/t12-,13-,14+/m0/s1
SMILES: CC1(O[C@@H]2CO[C@]3(COC4(O3)CCCCC4)C(=O)[C@@H]2O1)C
InChI: InChI=1S/C15H22O6/c1-13(2)19-10-8-17-15(12(16)11(10)20-13)9-18-14(21-15)6-4-3-5-7-14/h10-11H,3-9H2,1-2H3/t10-,11-,15+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]2COCC3=CC=CC=C3)COCC4=CC=CC=C4
InChI: InChI=1S/C24H26N2O4/c1-17-12-26(24(28)25-23(17)27)22-20(15-29-13-18-8-4-2-5-9-18)21(22)16-30-14-19-10-6-3-7-11-19/h2-12,20-22H,13-16H2,1H3,(H,25,27,28)/t20-,21+,22?
SMILES: CCOC1(C[C@H]([C@@H]1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)OCC
InChI: InChI=1S/C24H28O6/c1-3-29-24(30-4-2)15-20(16-27-22(25)18-11-7-5-8-12-18)21(24)17-28-23(26)19-13-9-6-10-14-19/h5-14,20-21H,3-4,15-17H2,1-2H3/t20-,21-/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)CNC(=O)[C@@H](CC4=CC=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C)CN(C)[C@@H](C)C6=CC=CC=C6
InChI: InChI=1S/C45H51N3O6S/c1-31-15-25-40(26-16-31)55(51,52)47-41(27-34-11-7-5-8-12-34)44(50)46-28-35-17-23-39(24-18-35)45-53-42(29-48(4)33(3)37-13-9-6-10-14-37)32(2)43(54-45)38-21-19-36(30-49)20-22-38/h5-26,32-33,41-43,45,47,49H,27-30H2,1-4H3,(H,46,50)/t32-,33+,41-,42+,43+,45+/m1/s1
SMILES: C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@]45CCO5)C
InChI: InChI=1S/C21H34O/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20)13-14-22-21/h15-18H,3-14H2,1-2H3/t15-,16+,17-,18+,19-,20-,21+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=CS3)O)(C)CO)OC(=O)NC4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C27H34Cl2N2O5S/c1-26-10-9-23(36-25(35)31-16-5-6-19(28)20(29)12-16)27(2,15-32)22(26)8-7-21(33)18(26)13-24(34)30-14-17-4-3-11-37-17/h3-6,11-12,18,21-23,32-33H,7-10,13-15H2,1-2H3,(H,30,34)(H,31,35)/t18-,21-,22+,23-,26+,27+/m1/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=O)C)CO)C(C)C
InChI: InChI=1S/C22H32O4/c1-5-26-19(25)22-18(13(2)3)8-15-9-21(22,12-24)17-7-6-14(4)16(17)10-20(15,22)11-23/h8,12-17,23H,5-7,9-11H2,1-4H3/t14-,15+,16-,17-,20+,21+,22-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC=C(C=C2)C#N
InChI: InChI=1S/C18H21N3O4/c1-12-4-2-3-5-15(12)20-18(24)21-16(22)11-25-17(23)14-8-6-13(10-19)7-9-14/h6-9,12,15H,2-5,11H2,1H3,(H2,20,21,22,24)/t12-,15-/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)C=CC8=CC(=C(C=C8)O)OC)C(=O)N(C7=O)CCCCCC(=O)O)C
InChI: InChI=1S/C43H43ClN4O8S/c1-22-27-19-24(44)11-16-34(27)57-38(22)31-21-35(46(3)45-31)48-40(53)30-20-28-25(12-13-26-37(28)41(54)47(39(26)52)17-7-5-6-8-36(50)51)29(43(30,2)42(48)55)14-9-23-10-15-32(49)33(18-23)56-4/h9-12,14-16,18-19,21,26,28-30,37,49H,5-8,13,17,20H2,1-4H3,(H,50,51)/t26-,28+,29-,30-,37-,43-/m0/s1
SMILES: C[C@H]1[C@H](O[C@@]23N1C(=O)[C@@H]([C@@H](O2)C4=CC=C(C=C4)Cl)[C@@H](S3)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C26H22ClNO3S/c1-16-22(17-8-4-2-5-9-17)30-26-28(16)25(29)21(24(32-26)19-10-6-3-7-11-19)23(31-26)18-12-14-20(27)15-13-18/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](N=C(NC1=O)N2CCN(CC2)C)C3=CC=CO3
InChI: InChI=1S/C16H22N4O4/c1-3-23-15(22)12-13(11-5-4-10-24-11)17-16(18-14(12)21)20-8-6-19(2)7-9-20/h4-5,10,12-13H,3,6-9H2,1-2H3,(H,17,18,21)/t12-,13+/m1/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)C7=CC=C(C=C7)C#N)OCC=C)C
InChI: InChI=1S/C52H65N3O10/c1-4-26-62-52-47(55(22-28-60-29-25-58)51(59)38-17-15-37(34-53)16-18-38)33-45(54-65-48-13-7-10-27-61-48)43-31-39(11-5-8-23-56)42(12-6-9-24-57)49(50(43)52)44-32-41(20-21-46(44)64-52)63-40-19-14-35(2)36(3)30-40/h4,14-21,30-32,39,42,47-50,56-58H,1,5-13,22-29,33H2,2-3H3/t39-,42+,47-,48?,49+,50+,52+/m0/s1
SMILES: C1C[C@H]([C@@H]2[C@@H]([C@@H](C[S+]2C1)O)O)O.[Cl-]
InChI: InChI=1S/C8H15O3S.ClH/c9-5-2-1-3-12-4-6(10)7(11)8(5)12;/h5-11H,1-4H2;1H/q+1;/p-1/t5-,6-,7-,8-,12?;/m1./s1
SMILES: CC1(O[C@@H]2[C@H]3[C@@H](C/C(=C\I)/[C@@H]3C/C=C\CCCCl)O[C@@H]2O1)C
InChI: InChI=1S/C17H24ClIO3/c1-17(2)21-15-14-12(7-5-3-4-6-8-18)11(10-19)9-13(14)20-16(15)22-17/h3,5,10,12-16H,4,6-9H2,1-2H3/b5-3-,11-10+/t12-,13+,14+,15+,16+/m0/s1
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCCC9=CC=CC=N9)O
InChI: InChI=1S/C49H46N4O6/c54-37-21-19-35(20-22-37)44-49(38-31-32(18-23-39(38)52-47(49)57)24-28-48(58)26-10-1-2-11-27-48)40(45(55)51-30-25-36-17-9-12-29-50-36)42-46(56)59-43(34-15-7-4-8-16-34)41(53(42)44)33-13-5-3-6-14-33/h3-9,12-23,29,31,40-44,54,58H,1-2,10-11,25-27,30H2,(H,51,55)(H,52,57)/t40-,41-,42-,43+,44+,49-/m0/s1
SMILES: CC(C)N1CC=C2[C@@H](C1)[C@@H](C(=N)C(C2(C#N)C#N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C21H20ClN5/c1-13(2)27-8-7-16-15(10-27)19(14-5-3-4-6-18(14)22)20(26)17(9-23)21(16,11-24)12-25/h3-7,13,15,17,19,26H,8,10H2,1-2H3/t15-,17?,19+/m1/s1
SMILES: CC(=C)C1CC[C@]2([C@H]1[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3(CC2)C)C)(C)C)C(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C(=O)O
InChI: InChI=1S/C39H54O5/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)27(33(25)39)10-13-32-36(5)17-15-26(35(3,4)31(36)16-18-38(32,37)7)28(40)11-8-24-9-12-29(41)30(42)22-24/h8-9,11-12,22,25-27,31-33,41-42H,1,10,13-21H2,2-7H3,(H,43,44)/b11-8+/t25?,26-,27-,31+,32?,33-,36+,37?,38-,39+/m1/s1
SMILES: CCC[C@H]([C@H]([C@H]1CC[C@@H](O1)[C@H](C)C(=O)N2[C@H]3C[C@@H]4CC[C@]3(C4(C)C)CS2(=O)=O)[Hg]Cl)O[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C
InChI: InChI=1S/C38H54NO5SSi.ClH.Hg/c1-8-15-30(44-46(36(3,4)5,31-16-11-9-12-17-31)32-18-13-10-14-19-32)25-29-20-21-33(43-29)27(2)35(40)39-34-24-28-22-23-38(34,37(28,6)7)26-45(39,41)42;;/h9-14,16-19,25,27-30,33-34H,8,15,20-24,26H2,1-7H3;1H;/q;;+1/p-1/t27-,28-,29+,30+,33+,34-,38-;;/m0../s1
SMILES: CCCOC1=CC=CC=C1[C@@H]2[C@@H](C(=NC3=C2C(=O)CC(C3)(C)C)C)C(=O)OC4CCCC4
InChI: InChI=1S/C27H35NO4/c1-5-14-31-22-13-9-8-12-19(22)24-23(26(30)32-18-10-6-7-11-18)17(2)28-20-15-27(3,4)16-21(29)25(20)24/h8-9,12-13,18,23-24H,5-7,10-11,14-16H2,1-4H3/t23-,24-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)O)C)C)C2[C@H]1C)C)C
InChI: InChI=1S/C40H54O8/c1-22-11-14-36(3)17-18-38(5)25(32(36)23(22)2)21-27(42)34-37(4)15-13-30(40(7,35(45)46)29(37)12-16-39(34,38)6)48-31(43)10-9-24-19-26(41)33(44)28(20-24)47-8/h9-10,19-23,29-30,32,34,41,44H,11-18H2,1-8H3,(H,45,46)/b10-9+/t22-,23+,29?,30-,32?,34?,36-,37+,38-,39-,40-/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C19H20N2O5/c1-26-19(25)12-6-8-13(9-7-12)20-16(22)10-11-21-17(23)14-4-2-3-5-15(14)18(21)24/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,20,22)/t14-,15-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
InChI: InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4-/t11?,13-,14-,15?/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)F
InChI: InChI=1S/C18H15FN2O2/c19-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(21(22)23)18(15)20-17/h1-3,5-10,13-14,17,20H,4H2/t13-,14+,17-/m1/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C(=C6Br)Br)O)OC)Cl)C7=CC=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C33H24BBr2Cl2FN2O8/c1-49-22-12-20(25(35)26(36)27(22)42)24-18-9-10-19-23(29(44)40(28(19)43)17-4-2-3-14(11-17)34(47)48)21(18)13-32(37)30(45)41(31(46)33(24,32)38)16-7-5-15(39)6-8-16/h2-9,11-12,19,21,23-24,42,47-48H,10,13H2,1H3/t19-,21+,23-,24+,32+,33-/m0/s1
SMILES: C1[C@H]([C@H]2[C@@H]([C@H]1C(=O)O)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O
InChI: InChI=1S/C12H8Cl6O4/c13-6-7(14)11(16)5-3(9(21)22)1-2(8(19)20)4(5)10(6,15)12(11,17)18/h2-5H,1H2,(H,19,20)(H,21,22)/t2-,3+,4+,5-,10-,11+
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26?,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)OC3=CC=C(C=C3)Cl)CN4CCCCC4
InChI: InChI=1S/C22H25ClN2O3/c1-27-18-11-7-17(8-12-18)25-20(15-24-13-3-2-4-14-24)21(22(25)26)28-19-9-5-16(23)6-10-19/h5-12,20-21H,2-4,13-15H2,1H3/t20-,21+/m1/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3)C(=O)O
InChI: InChI=1S/C20H22N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h3-6,9-11,14-15H,1-2,7-8,12H2,(H,21,23)(H,22,24)(H,25,26)/t14-,15+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC[C@H](COC2=CC=C(C=C2)C(=O)C)O
InChI: InChI=1S/C18H27NO3/c1-13-5-3-4-6-18(13)19-11-16(21)12-22-17-9-7-15(8-10-17)14(2)20/h7-10,13,16,18-19,21H,3-6,11-12H2,1-2H3/t13-,16-,18+/m1/s1
SMILES: COC1=CC=CC(=C1)CCN2CC[C@]34CCCC[C@H]3[C@@H]2CC5=C4C=C(C=C5)O.Cl
InChI: InChI=1S/C25H31NO2.ClH/c1-28-21-6-4-5-18(15-21)10-13-26-14-12-25-11-3-2-7-22(25)24(26)16-19-8-9-20(27)17-23(19)25;/h4-6,8-9,15,17,22,24,27H,2-3,7,10-14,16H2,1H3;1H/t22-,24-,25+;/m0./s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2CC(CN[C@H]3C[C@H]4C[C@@H]([C@@H]3C/C=C\CCCC(=O)O)C4(C)C)O)OC
InChI: InChI=1S/C30H41NO6/c1-18-13-28(35)37-29-21(18)11-12-26(36-4)23(29)16-20(32)17-31-25-15-19-14-24(30(19,2)3)22(25)9-7-5-6-8-10-27(33)34/h5,7,11-13,19-20,22,24-25,31-32H,6,8-10,14-17H2,1-4H3,(H,33,34)/b7-5-/t19-,20?,22+,24+,25+/m1/s1
SMILES: C1C[C@@H]2[C@@H]3[C@H]([C@@H](N2C1)C(=O)C4=CC=C(C=C4)Cl)C(=O)N(C3=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C22H18ClFN2O3/c23-13-5-3-12(4-6-13)20(27)19-18-17(16-2-1-11-25(16)19)21(28)26(22(18)29)15-9-7-14(24)8-10-15/h3-10,16-19H,1-2,11H2/t16-,17-,18-,19-/m1/s1
SMILES: CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34
InChI: InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17-,20+/m0/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@@H]3CSC4=CC=CC=C4C3=NC5=CC=CC=C5S2
InChI: InChI=1S/C23H19NS2/c1-15-8-2-3-9-16(15)23-18-14-25-20-12-6-4-10-17(20)22(18)24-19-11-5-7-13-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23+/m1/s1
SMILES: CC(C)N1C(=O)[C@@]2(CC3=CC=CC=C3N4[C@@H]2CCC4)C(=O)NC1=S
InChI: InChI=1S/C18H21N3O2S/c1-11(2)21-16(23)18(15(22)19-17(21)24)10-12-6-3-4-7-13(12)20-9-5-8-14(18)20/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,22,24)/t14-,18-/m1/s1
SMILES: C1CC1C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC5(CC4)CCN(C5=O)CC6=CC=C(C=C6)CC7=CC=C(C=C7)Br
InChI: InChI=1S/C37H42BrN3O2/c38-33-14-10-28(11-15-33)22-27-6-8-29(9-7-27)23-40-21-18-37(36(40)43)16-19-39(20-17-37)24-32-25-41(35(42)31-12-13-31)26-34(32)30-4-2-1-3-5-30/h1-11,14-15,31-32,34H,12-13,16-26H2/t32-,34+/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@H]([C@H]2CC(=O)N3CC[C@H](C3)O)O)(C)CO)OC(=O)NC4=CC(=CC(=C4)OC)OC
InChI: InChI=1S/C28H42N2O8/c1-27-9-7-24(38-26(35)29-17-11-19(36-3)13-20(12-17)37-4)28(2,16-31)23(27)6-5-22(33)21(27)14-25(34)30-10-8-18(32)15-30/h11-13,18,21-24,31-33H,5-10,14-16H2,1-4H3,(H,29,35)/t18-,21-,22-,23+,24-,27+,28+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC(CC6)(C7=CC=C(C=C7)Cl)O)O)C(=C5)C(=O)C8=CC(=CC=C8)C(F)(F)F)O)C
InChI: InChI=1S/C41H47ClF3NO4/c1-35-13-10-30(47)23-37(35)16-17-40(31(24-37)34(48)26-4-3-5-28(22-26)41(43,44)45)32(35)11-14-36(2)33(40)12-15-39(36,50)25-46-20-18-38(49,19-21-46)27-6-8-29(42)9-7-27/h3-9,16-17,22,24,30,32-33,47,49-50H,10-15,18-21,23,25H2,1-2H3/t30?,32-,33-,35-,36+,37+,39-,40-/m1/s1
SMILES: CCCCN(CN1C(=O)[C@@H]2CC=C(C[C@@H]2C1=O)Cl)CN3C(=O)[C@H]4CC=C(C[C@H]4C3=O)Cl
InChI: InChI=1S/C22H27Cl2N3O4/c1-2-3-8-25(11-26-19(28)15-6-4-13(23)9-17(15)21(26)30)12-27-20(29)16-7-5-14(24)10-18(16)22(27)31/h4-5,15-18H,2-3,6-12H2,1H3/t15-,16+,17+,18-
SMILES: C/C(=C\C(=O)C)/N1[C@@H]([C@@H]2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC(=CC=C4)F
InChI: InChI=1S/C23H23FN2O2/c1-14(11-15(2)27)26-23(17-5-4-6-18(24)12-17)20-10-8-16-7-9-19(28-3)13-21(16)22(20)25-26/h4-7,9,11-13,20,23H,8,10H2,1-3H3/b14-11+/t20-,23-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]([C@]3(C2=O)CCOC3)C4=CC=CC=C4
InChI: InChI=1S/C19H19NO3/c1-22-16-9-7-15(8-10-16)20-17(14-5-3-2-4-6-14)19(18(20)21)11-12-23-13-19/h2-10,17H,11-13H2,1H3/t17-,19-/m0/s1
SMILES: CC(C)(C)OC(=O)N1CCCCO[C@@H]([C@H](C(=O)N[C@@H](CCC1)C(=O)NC)CCCC2=CC=CC=C2)C(=O)NO
InChI: InChI=1S/C28H44N4O7/c1-28(2,3)39-27(36)32-17-8-9-19-38-23(26(35)31-37)21(15-10-14-20-12-6-5-7-13-20)24(33)30-22(16-11-18-32)25(34)29-4/h5-7,12-13,21-23,37H,8-11,14-19H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)/t21-,22+,23+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC([C@@H]2O)[N+]4(CCCCC4)C)CC[C@@H]5[C@@]3(CC([C@H](C5)OC(=O)C6=CC=CC=C6)[N+]7(CCCCC7)C)C.[Br-].[Br-]
InChI: InChI=1S/C38H60N2O3.2BrH/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40;;/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3;2*1H/q+2;;/p-2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-;;/m0../s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=COC5=C(C4)C=C(C=C5)O)Cl)CBr)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CCCC(=O)O
InChI: InChI=1S/C28H25BrCl2N2O8/c29-12-33-25(39)27(30)10-18-16(4-5-17-21(18)24(38)32(23(17)37)7-1-2-20(35)36)22(28(27,31)26(33)40)14-8-13-9-15(34)3-6-19(13)41-11-14/h3-4,6,9,11,17-18,21-22,34H,1-2,5,7-8,10,12H2,(H,35,36)/t17-,18+,21-,22-,27+,28-/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)NNC(=S)N)/C
InChI: InChI=1S/C40H52N4O13S/c1-17-11-10-12-18(2)38(52)42-24-15-26(54-16-27(46)43-44-39(41)58)28-29(34(24)50)33(49)22(6)36-30(28)37(51)40(8,57-36)55-14-13-25(53-9)19(3)35(56-23(7)45)21(5)32(48)20(4)31(17)47/h10-15,17,19-21,25,31-32,35,47-50H,16H2,1-9H3,(H,42,52)(H,43,46)(H3,41,44,58)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,40-/m0/s1
SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
InChI: InChI=1S/C26H23N3O6/c1-28-10-15(13-6-2-4-8-17(13)28)20-21(25(34)27-24(20)33)16-11-29(18-9-5-3-7-14(16)18)26-23(32)22(31)19(30)12-35-26/h2-11,19,22-23,26,30-32H,12H2,1H3,(H,27,33,34)/t19-,22+,23-,26+/m1/s1
SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3CCC[C@H]4[C@@H]3CCCC4
InChI: InChI=1S/C22H33N3O2/c1-27-20-10-8-19(9-11-20)23-13-15-24(16-14-23)22(26)17-25-12-4-6-18-5-2-3-7-21(18)25/h8-11,18,21H,2-7,12-17H2,1H3/t18-,21-/m0/s1
SMILES: C1[C@H]([C@@H]([C@H](C=C1C(=O)NCCO)OC2=CC=CC=C2I)O)NCC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C23H25IN2O6/c24-16-3-1-2-4-18(16)32-21-11-15(23(29)25-7-8-27)10-17(22(21)28)26-12-14-5-6-19-20(9-14)31-13-30-19/h1-6,9,11,17,21-22,26-28H,7-8,10,12-13H2,(H,25,29)/t17-,21+,22+/m1/s1
SMILES: CCOC(=O)C1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H]3CN(C[C@H]3C4=C(C=C(C=C4)F)F)C(C)(C)C
InChI: InChI=1S/C28H35F2N3O3/c1-5-36-27(35)21-8-6-7-9-25(21)31-12-14-32(15-13-31)26(34)23-18-33(28(2,3)4)17-22(23)20-11-10-19(29)16-24(20)30/h6-11,16,22-23H,5,12-15,17-18H2,1-4H3/t22-,23+/m0/s1
SMILES: CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@]34[C@@H](C=C[C@@H]([C@H]3[C@]([C@H]2OC(=O)C5=CN=CC=C5)(O[C@H]4O)C)C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C40H45NO12/c1-8-29(44)50-31-22(4)19-39(52-24(6)43)30(31)33(48-23(5)42)40-28(49-34(45)25-13-10-9-11-14-25)17-16-27(21(2)3)32(40)38(7,53-37(40)47)36(39)51-35(46)26-15-12-18-41-20-26/h9-18,20,22,27-28,30-33,36-37,47H,2,8,19H2,1,3-7H3/t22-,27+,28+,30+,31-,32-,33+,36+,37+,38+,39+,40-/m0/s1
SMILES: CC1=CC(=O)N(C=C1[N+](=O)[O-])[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OC(O3)(C)C
InChI: InChI=1S/C14H18N2O7/c1-7-4-10(18)15(5-8(7)16(19)20)13-12-11(9(6-17)21-13)22-14(2,3)23-12/h4-5,9,11-13,17H,6H2,1-3H3/t9-,11-,12-,13-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1[NH2+]CC2=CC3=C(C=C(C=C3)OC)NC2=O
InChI: InChI=1S/C18H24N2O2/c1-12-5-3-4-6-16(12)19-11-14-9-13-7-8-15(22-2)10-17(13)20-18(14)21/h7-10,12,16,19H,3-6,11H2,1-2H3,(H,20,21)/p+1/t12-,16-/m0/s1
SMILES: C[C@@]12C[C@@H](OC13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6
InChI: InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19?/m0/s1
SMILES: C[C@H]([C@@H](C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)N(C)C(=O)C2[C@H]([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C32H41NO2Si/c1-23(30(26-21-15-10-16-22-26)35-36(6,7)32(2,3)4)33(5)31(34)29-27(24-17-11-8-12-18-24)28(29)25-19-13-9-14-20-25/h8-23,27-30H,1-7H3/t23-,27+,28+,30+/m1/s1
SMILES: CSC1=CC=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=C(C=C5)[N+](=O)[O-])C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC=C(C=C7)F)C(=O)OCCCl)OCC=C
InChI: InChI=1S/C51H57ClFN3O10S/c1-3-27-63-51-47(55(50(59)62-28-24-52)32-34-10-14-37(53)15-11-34)31-45(54-64-33-35-12-16-38(17-13-35)56(60)61)43-29-36(8-4-6-25-57)42(9-5-7-26-58)48(49(43)51)44-30-40(20-23-46(44)66-51)65-39-18-21-41(67-2)22-19-39/h3,10-23,29-30,36,42,47-49,57-58H,1,4-9,24-28,31-33H2,2H3/t36-,42+,47-,48+,49+,51+/m0/s1
SMILES: CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@H]2S1)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C15H18N2O5S2/c1-9(18)16-15-17(11-7-24(19,20)8-14(11)23-15)10-4-5-12(21-2)13(6-10)22-3/h4-6,11,14H,7-8H2,1-3H3/t11-,14+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(O4)CO)C5=CC=C(C=C5)Cl)NC6=CC=C(C=C6)F)[C@@H]7[C@H]1C(=O)N(C7=O)CC8=CC=CS8
InChI: InChI=1S/C36H29ClFN3O6S/c37-20-5-3-19(4-6-20)36-28(33(44)41(35(36)46)39-22-9-7-21(38)8-10-22)16-27-25(31(36)29-14-11-23(18-42)47-29)12-13-26-30(27)34(45)40(32(26)43)17-24-2-1-15-48-24/h1-12,14-15,26-28,30-31,39,42H,13,16-18H2/t26-,27+,28-,30-,31+,36+/m0/s1
SMILES: C1CCC2(C1)[C@H]3CCC[C@]3(OC4=CC(=C(C=C24)Cl)O)C5=CC(=C(C=C5O)O)Cl
InChI: InChI=1S/C22H22Cl2O4/c23-14-8-12(16(25)10-17(14)26)22-7-3-4-20(22)21(5-1-2-6-21)13-9-15(24)18(27)11-19(13)28-22/h8-11,20,25-27H,1-7H2/t20-,22+/m1/s1
SMILES: C1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)N=[N+]=[N-]
InChI: InChI=1S/C18H25N3O9S/c19-21-20-11-13(25)16(30-17-15(27)14(26)12(24)9(6-22)28-17)10(7-23)29-18(11)31-8-4-2-1-3-5-8/h1-5,9-18,22-27H,6-7H2/t9-,10-,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1
SMILES: C[C@H]1CC[C@@H]2C[C@H]1OO[C@]2(C)CS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C16H22O4S/c1-12-8-9-13-10-15(12)19-20-16(13,2)11-21(17,18)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=C(S2)C=C(C=C3)OC4CCCC4)O
InChI: InChI=1S/C21H23NO4S/c1-25-14-8-6-13(7-9-14)20-19(23)21(24)22-17-11-10-16(12-18(17)27-20)26-15-4-2-3-5-15/h6-12,15,19-20,23H,2-5H2,1H3,(H,22,24)/t19-,20+/m1/s1
SMILES: CC(C)CCN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI: InChI=1S/C22H33NO.C4H6O6/c1-16(2)9-12-23-13-11-22-10-5-4-6-19(22)21(23)14-17-7-8-18(24-3)15-20(17)22;5-1(3(7)8)2(6)4(9)10/h7-8,15-16,19,21H,4-6,9-14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t19-,21-,22-;1-,2-/m01/s1
SMILES: C1[C@H]2[C@H](C3CC2C=C3)C(=O)N1C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-]
InChI: InChI=1S/C19H16N2O3/c22-19-18-12-6-5-11(9-12)15(18)10-20(19)16-7-8-17(21(23)24)14-4-2-1-3-13(14)16/h1-8,11-12,15,18H,9-10H2/t11?,12?,15-,18+/m1/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H]3CCCC[C@@]3(CCN2C(=O)/C=C/C4=CC=CC=C4)O
InChI: InChI=1S/C25H29NO3/c1-29-22-13-6-5-11-20(22)24-21-12-7-8-16-25(21,28)17-18-26(24)23(27)15-14-19-9-3-2-4-10-19/h2-6,9-11,13-15,21,24,28H,7-8,12,16-18H2,1H3/b15-14+/t21-,24+,25-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](OC(O1)(C)C)CCCCCCCCC[C@H]2COC(O2)(C)C
InChI: InChI=1S/C22H40O6/c1-6-24-20(23)19-18(27-22(4,5)28-19)15-13-11-9-7-8-10-12-14-17-16-25-21(2,3)26-17/h17-19H,6-16H2,1-5H3/t17-,18-,19+/m0/s1
SMILES: CCC(=O)N1[C@H]([C@H]2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC=C(C=C4)N(C)C
InChI: InChI=1S/C23H27N3O2/c1-5-21(27)26-23(16-6-10-17(11-7-16)25(2)3)19-13-9-15-8-12-18(28-4)14-20(15)22(19)24-26/h6-8,10-12,14,19,23H,5,9,13H2,1-4H3/t19-,23-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H](C(C(=O)C(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)N(C)C)O)(C)OCC#C)C)C)C(=C)CO2)C
InChI: InChI=1S/C35H54FNO9/c1-13-15-42-33(8)17-19(3)27(38)22(6)26-20(4)18-43-35(26,10)25(14-2)45-32(41)34(9,36)29(40)23(7)30(33)46-31-28(39)24(37(11)12)16-21(5)44-31/h1,19,21-26,28,30-31,39H,4,14-18H2,2-3,5-12H3/t19?,21-,22?,23+,24+,25-,26+,28-,30-,31+,33-,34?,35-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]([C@@H]([C@H](CN3C(=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OS(=O)(=O)CCl
InChI: InChI=1S/C45H50ClNO8SSi/c1-45(2,3)57(38-25-15-7-16-26-38,39-27-17-8-18-28-39)54-33-40-42(55-56(49,50)34-46)43(52-31-36-21-11-5-12-22-36)41(51-30-35-19-9-4-10-20-35)29-47(40)44(48)53-32-37-23-13-6-14-24-37/h4-28,40-43H,29-34H2,1-3H3/t40-,41+,42-,43-/m1/s1
SMILES: C1=NC2=C(N=NN=C2N1[C@H]3[C@H]([C@@](O3)(C[O-])OP(=O)(O)O)C[O-])N.[Na+].[Na+]
InChI: InChI=1S/C9H11N6O7P.2Na/c10-6-5-7(13-14-12-6)15(3-11-5)8-4(1-16)9(2-17,21-8)22-23(18,19)20;;/h3-4,8H,1-2H2,(H2,10,12,13)(H2,18,19,20);;/q-2;2*+1/t4-,8-,9-;;/m1../s1