EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)N1[C@@H]([C@@H](C1=O)OCC2=CC=CC=C2)C(C)(C)CBr
InChI: InChI=1S/C17H24BrNO2/c1-12(2)19-15(17(3,4)11-18)14(16(19)20)21-10-13-8-6-5-7-9-13/h5-9,12,14-15H,10-11H2,1-4H3/t14-,15-/m0/s1
SMILES: C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1S[C@@H]3CS(=O)(=O)C[C@@H]3O
InChI: InChI=1S/C15H15ClN2O4S2/c1-2-5-18-14(20)10-6-9(16)3-4-11(10)17-15(18)23-13-8-24(21,22)7-12(13)19/h2-4,6,12-13,19H,1,5,7-8H2/t12-,13+/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(C[C@H](COCC6=CC=CC=C6)O)CC78CC9CC(C7)CC(C9)C8)O)C(=C5)C(=O)C1=CC=CC=C1)O)C
InChI: InChI=1S/C50H65NO5/c1-45-16-13-39(52)27-48(45)19-20-50(41(28-48)44(54)38-11-7-4-8-12-38)42(45)14-17-46(2)43(50)15-18-49(46,55)33-51(29-40(53)31-56-30-34-9-5-3-6-10-34)32-47-24-35-21-36(25-47)23-37(22-35)26-47/h3-12,19-20,28,35-37,39-40,42-43,52-53,55H,13-18,21-27,29-33H2,1-2H3/t35?,36?,37?,39?,40-,42-,43-,45-,46+,47?,48+,49-,50-/m1/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC(F)(F)F)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI: InChI=1S/C38H43F3N4O8/c1-8-22-19-37(22,33(48)49)44-31(46)28-17-24(20-45(28)32(47)30(35(2,3)4)43-34(50)53-36(5,6)7)51-29-18-26(21-12-10-9-11-13-21)42-27-16-23(14-15-25(27)29)52-38(39,40)41/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H,43,50)(H,44,46)(H,48,49)/t22-,24-,28+,30-,37-/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)COC(=O)C2=CC=CC=C2C)C(C)C
InChI: InChI=1S/C20H28O4/c1-13(2)16-10-9-14(3)11-18(16)24-19(21)12-23-20(22)17-8-6-5-7-15(17)4/h5-8,13-14,16,18H,9-12H2,1-4H3/t14-,16-,18+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H](CC[C@]12CO2)OC(=O)/C=C/C=C/C=C/C=C\C(=O)O)OC
InChI: InChI=1S/C19H24O6/c1-14-18(23-2)15(11-12-19(14)13-24-19)25-17(22)10-8-6-4-3-5-7-9-16(20)21/h3-10,14-15,18H,11-13H2,1-2H3,(H,20,21)/b5-3+,6-4+,9-7-,10-8+/t14-,15+,18-,19-/m0/s1
SMILES: C[C@@H]1CCCN(C1)C[C@H]2[C@@H]3CC[C@H]([C@H]4[C@@]3([C@H]5[C@](O5)(CC4)C)OC2=O)C
InChI: InChI=1S/C21H33NO3/c1-13-5-4-10-22(11-13)12-15-17-7-6-14(2)16-8-9-20(3)19(25-20)21(16,17)24-18(15)23/h13-17,19H,4-12H2,1-3H3/t13-,14-,15+,16+,17+,19-,20-,21-/m1/s1
SMILES: C[C@H](C(=O)NC1=CC(=CC=C1)S(=O)(=O)N(C)C)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C20H31N3O3S/c1-15(23-12-11-16-7-4-5-8-17(16)14-23)20(24)21-18-9-6-10-19(13-18)27(25,26)22(2)3/h6,9-10,13,15-17H,4-5,7-8,11-12,14H2,1-3H3,(H,21,24)/t15-,16+,17-/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N2CC[C@H]([C@H]2C(=O)OC)CS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H25NO4S/c1-16(17-9-5-3-6-10-17)22-14-13-18(20(22)21(23)26-2)15-27(24,25)19-11-7-4-8-12-19/h3-12,16,18,20H,13-15H2,1-2H3/t16-,18-,20-/m0/s1
SMILES: CCOC(=O)C[C@H]1[C@@H](C[C@]2([C@H](O1)C[C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)C)O
InChI: InChI=1S/C21H28O7/c1-3-24-19(23)10-15-14(22)11-21(2)18(26-15)9-16-17(28-21)12-25-20(27-16)13-7-5-4-6-8-13/h4-8,14-18,20,22H,3,9-12H2,1-2H3/t14-,15+,16+,17-,18-,20-,21+/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)N(CC8=CC=C(C=C8)F)C(=O)C9=CC=C(C=C9)C#N
InChI: InChI=1S/C61H59FN4O9/c1-2-34-72-61-57(65(39-42-16-24-48(62)25-17-42)60(69)46-20-14-41(38-63)15-21-46)37-55(64-73-40-43-18-26-49(27-19-43)66(70)71)53-35-47(12-6-8-32-67)52(13-7-9-33-68)58(59(53)61)54-36-51(30-31-56(54)75-61)74-50-28-22-45(23-29-50)44-10-4-3-5-11-44/h2-5,10-11,14-31,35-36,47,52,57-59,67-68H,1,6-9,12-13,32-34,37,39-40H2/t47-,52+,57-,58+,59+,61+/m0/s1
SMILES: C=CC1=CC[C@]2(C(=O)C(=C(C(=O)[C@]2([C@H]1C3=COC4=C(C3)C=C(C=C4)O)Cl)Cl)Cl)Cl
InChI: InChI=1S/C21H14Cl4O4/c1-2-10-5-6-20(24)18(27)16(22)17(23)19(28)21(20,25)15(10)12-7-11-8-13(26)3-4-14(11)29-9-12/h2-5,8-9,15,26H,1,6-7H2/t15-,20-,21+/m1/s1
SMILES: CC(=O)NC1([C@@H]([C@H]2[C@@H]([C@@H]1O)OC3(O2)CCCCC3)O)C
InChI: InChI=1S/C14H23NO5/c1-8(16)15-13(2)11(17)9-10(12(13)18)20-14(19-9)6-4-3-5-7-14/h9-12,17-18H,3-7H2,1-2H3,(H,15,16)/t9-,10+,11-,12+,13?
SMILES: COC1=CC=C(C=C1)CCN2[C@@H]3CS(=O)(=O)C[C@H]3SC2=NC(=O)CCl
InChI: InChI=1S/C16H19ClN2O4S2/c1-23-12-4-2-11(3-5-12)6-7-19-13-9-25(21,22)10-14(13)24-16(19)18-15(20)8-17/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C(/[C@H]2[C@H](N2C3CCCCC3)C4=CC=CC=C4)\C5=CC=C(C=C5)Cl
InChI: InChI=1S/C28H30ClN3O2S/c1-20-12-18-25(19-13-20)35(33,34)31-30-26(21-14-16-23(29)17-15-21)28-27(22-8-4-2-5-9-22)32(28)24-10-6-3-7-11-24/h2,4-5,8-9,12-19,24,27-28,31H,3,6-7,10-11H2,1H3/b30-26+/t27-,28+,32?/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H]4C[C@H]5[C@@]3(CC[C@H](C5)OCCOCCOCCOCCOCCO4)C)O)C
InChI: InChI=1S/C35H60O9/c1-24(5-8-32(37)38-4)27-6-7-28-33-29(23-31(36)35(27,28)3)34(2)10-9-26-21-25(34)22-30(33)44-20-18-42-16-14-40-12-11-39-13-15-41-17-19-43-26/h24-31,33,36H,5-23H2,1-4H3/t24-,25+,26-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
SMILES: C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2CCC4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O)C)C)(C)C
InChI: InChI=1S/C30H50O4/c1-25(2,34-33)15-9-16-30(8,32)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20?,21-,22?,23+,27-,28+,29+,30-/m0/s1
SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C(=C(C=C4)C)C)NC3=O)[NH2+][C@@H]2[C@@H](C)O
InChI: InChI=1S/C21H27N3O4/c1-6-10(3)24-18(26)14-15(19(24)27)21(23-17(14)12(5)25)13-8-7-9(2)11(4)16(13)22-20(21)28/h7-8,10,12,14-15,17,23,25H,6H2,1-5H3,(H,22,28)/p+1/t10-,12+,14-,15-,17+,21-/m0/s1
SMILES: COC1=C(C(=CC(=C1)CO)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3=CC=CC=C3F)C(=O)C4CCCO4)C(=O)NCCO
InChI: InChI=1S/C29H34FIN2O8/c1-39-25-12-17(16-35)11-21(31)27(25)41-24-14-19(28(37)32-8-9-34)13-22(26(24)36)33(29(38)23-7-4-10-40-23)15-18-5-2-3-6-20(18)30/h2-3,5-6,11-12,14,22-24,26,34-36H,4,7-10,13,15-16H2,1H3,(H,32,37)/t22-,23?,24+,26+/m1/s1
SMILES: CCCC[C@@]12[C@@H](CCC[C@@]1(O2)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H34O2Si/c1-8-9-13-17-14(11-10-12-16(17,5)19-17)18-20(6,7)15(2,3)4/h14H,8-13H2,1-7H3/t14-,16+,17-/m1/s1
SMILES: C[C@]12[C@@H]3CCC([C@@H]1[C@@H]([C@@H]([C@@]([C@]2(OC(O3)(C)C)CO[Si](C)(C)C(C)(C)C)(C)O)O)OC(=O)N(C)C)(C)C
InChI: InChI=1S/C27H51NO7Si/c1-22(2,3)36(12,13)32-16-27-25(8)17(34-24(6,7)35-27)14-15-23(4,5)19(25)18(20(29)26(27,9)31)33-21(30)28(10)11/h17-20,29,31H,14-16H2,1-13H3/t17-,18-,19-,20-,25-,26+,27-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=C(C=CC(=C2)F)F
InChI: InChI=1S/C16H21F2NOS/c1-10-5-3-4-6-14(10)19-16(20)11(2)21-15-9-12(17)7-8-13(15)18/h7-11,14H,3-6H2,1-2H3,(H,19,20)/t10-,11-,14+/m1/s1
SMILES: C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)OC3=CC=CC=C3.C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-]
InChI: InChI=1S/C21H25BrN3O9P.C17H17N5O6S/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29;23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29);1-4,7-8,11,13-14,17,23-25H,5-6H2/b9-8+;/t13-,16-,17+,18+,35?;11-,13-,14-,17-/m01/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)N(N=C3C(=O)C)C4=C(C(=CC=C4)Cl)C
InChI: InChI=1S/C21H18ClN3O3/c1-11-7-9-14(10-8-11)24-20(27)17-18(13(3)26)23-25(19(17)21(24)28)16-6-4-5-15(22)12(16)2/h4-10,17,19H,1-3H3/t17-,19-/m0/s1
SMILES: C1C[C@H]([C@@H]2[C@@H]([C@@H]([C@H](N2C1)COCCCN)O)O)O
InChI: InChI=1S/C12H24N2O4/c13-4-2-6-18-7-8-11(16)12(17)10-9(15)3-1-5-14(8)10/h8-12,15-17H,1-7,13H2/t8-,9-,10-,11-,12+/m1/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-19,22H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,22-,23-,24+/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@@H]2C[C@H]3CN([C@H]2[C@H]3Br)CC4=CC=CC=C4
InChI: InChI=1S/C20H22BrNS/c1-14-7-9-17(10-8-14)23-18-11-16-13-22(20(18)19(16)21)12-15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3/t16-,18+,19-,20+/m0/s1
SMILES: CC1=CC(=NO1)NC2=C(C=C(C=C2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)[N+](=O)[O-]
InChI: InChI=1S/C18H16N4O5/c1-10-8-16(20-27-10)19-14-7-6-11(9-15(14)22(25)26)21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-9,12-13H,4-5H2,1H3,(H,19,20)/t12-,13+
SMILES: COC1=C2C(=C(C=C1)F)[C@@H]3[C@@H](C3NC(=O)NC4=NC=C(C=C4)C#N)CO2
InChI: InChI=1S/C18H15FN4O3/c1-25-12-4-3-11(19)15-14-10(8-26-17(12)15)16(14)23-18(24)22-13-5-2-9(6-20)7-21-13/h2-5,7,10,14,16H,8H2,1H3,(H2,21,22,23,24)/t10-,14-,16?/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)C(C)C
InChI: InChI=1S/C37H48O6/c1-26(2)31-20-19-27(3)21-32(31)42-37-34(38)36(41-24-30-17-11-6-12-18-30)35(40-23-29-15-9-5-10-16-29)33(43-37)25-39-22-28-13-7-4-8-14-28/h4-18,26-27,31-38H,19-25H2,1-3H3/t27-,31+,32-,33-,34-,35-,36-,37-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)O[C@@H]2CC[C@H]3[C@@H]2CC[C@H]3OC(=O)CO[C@@H]4C[C@@H](CC[C@H]4C(C)C)C)C(C)C
InChI: InChI=1S/C32H54O6/c1-19(2)23-9-7-21(5)15-29(23)35-17-31(33)37-27-13-11-26-25(27)12-14-28(26)38-32(34)18-36-30-16-22(6)8-10-24(30)20(3)4/h19-30H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
SMILES: COC1=C(C=C(C(=C1)CN2CCC[C@@H]3[C@H]2CCCC3)[N+](=O)[O-])OC
InChI: InChI=1S/C18H26N2O4/c1-23-17-10-14(16(20(21)22)11-18(17)24-2)12-19-9-5-7-13-6-3-4-8-15(13)19/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C16H14N2O6/c19-14-12-7-1-2-8(5-7)13(12)15(20)17(14)11-6-9(18(23)24)3-4-10(11)16(21)22/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)/t7-,8+,12+,13-
SMILES: C1CS(=O)(=O)C[C@H]1N2[C@@H]3CS(=O)(=O)C[C@H]3NC2=S
InChI: InChI=1S/C9H14N2O4S3/c12-17(13)2-1-6(3-17)11-8-5-18(14,15)4-7(8)10-9(11)16/h6-8H,1-5H2,(H,10,16)/t6-,7+,8+/m0/s1
SMILES: C[C@@H]1[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C(C)C(CC2=CC=CC=C2)OC)/C
InChI: InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27?,28-,29+,30-,33-,34+,35+,36-,37?,39-/m1/s1
SMILES: C1=CC=C(C=C1)COC2=CC=CC(=C2)[C@@H]3[C@@H](C(=N)SC(=C3C#N)N)C#N
InChI: InChI=1S/C20H16N4OS/c21-10-16-18(17(11-22)20(24)26-19(16)23)14-7-4-8-15(9-14)25-12-13-5-2-1-3-6-13/h1-9,16,18,23H,12,24H2/t16-,18+/m0/s1
SMILES: CN(C)CCN1C2=C(C[C@H]([C@H](C1=O)N=[N+]=[N-])C3=CC=C(C=C3)OC)C=C(C=C2)Cl
InChI: InChI=1S/C21H24ClN5O2/c1-26(2)10-11-27-19-9-6-16(22)12-15(19)13-18(20(21(27)28)24-25-23)14-4-7-17(29-3)8-5-14/h4-9,12,18,20H,10-11,13H2,1-3H3/t18-,20+/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CN=CC=C4
InChI: InChI=1S/C18H16N2O2/c21-18(22)11-6-7-16-15(9-11)13-4-1-5-14(13)17(20-16)12-3-2-8-19-10-12/h1-4,6-10,13-14,17,20H,5H2,(H,21,22)/t13-,14-,17-/m0/s1
SMILES: C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O
InChI: InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O
InChI: InChI=1S/C39H64N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-46-39(45)34(28-27-32-23-19-18-20-24-32)40-31(2)37(42)41-35-26-22-25-33(35)30-36(41)38(43)44/h18-20,23-24,31,33-36,40H,3-17,21-22,25-30H2,1-2H3,(H,43,44)/t31-,33-,34-,35-,36-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)NC5=NC6=CC=CC=C6S5)C7=CC=CC=C7NC4=O)C8=CC=CC=C8OCCO)C9=CC=CC=C9
InChI: InChI=1S/C42H34N4O6S/c47-23-24-51-31-21-11-7-17-27(31)37-42(28-18-8-9-19-29(28)43-40(42)50)33(38(48)45-41-44-30-20-10-12-22-32(30)53-41)35-39(49)52-36(26-15-5-2-6-16-26)34(46(35)37)25-13-3-1-4-14-25/h1-22,33-37,47H,23-24H2,(H,43,50)(H,44,45,48)/t33-,34-,35-,36+,37+,42-/m0/s1
SMILES: CC1=CC(=C(C=C1C)[C@H]2[C@@H]3[C@@H]([C@@](O2)(CO3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N)C
InChI: InChI=1S/C45H55N2O7P/c1-30(2)47(31(3)4)55(52-25-13-24-46)54-43-42-41(40-27-33(6)32(5)26-34(40)7)53-44(43,28-50-42)29-51-45(35-14-11-10-12-15-35,36-16-20-38(48-8)21-17-36)37-18-22-39(49-9)23-19-37/h10-12,14-23,26-27,30-31,41-43H,13,25,28-29H2,1-9H3/t41-,42+,43-,44+,55?/m0/s1
SMILES: C1C[NH+]2CCC1C3=NN[C@H]([C@H]32)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C14H15Cl2N3/c15-10-2-1-9(7-11(10)16)13-14-12(17-18-13)8-3-5-19(14)6-4-8/h1-2,7-8,13-14,18H,3-6H2/p+1/t13-,14-/m0/s1
SMILES: C[C@@]12CC=C3C(=CC(=O)O3)[C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O
InChI: InChI=1S/C20H26O4/c1-18-6-5-15-13(8-17(22)24-15)14(18)4-7-19-9-12(2-3-16(18)19)20(23,10-19)11-21/h5,8,12,14,16,21,23H,2-4,6-7,9-11H2,1H3/t12-,14-,16+,18-,19+,20+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@@H]3C(=CCN4N3C(=O)N(C4=O)CCC5=NC6=CC(=C(C=C6N(C5=O)C)OC)OC)[C@@H]1C=CC7=CC(=C(C=C7)O)OC)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C41H40N6O9/c1-41-26(13-11-23-12-14-32(48)33(19-23)54-3)25-15-18-45-39(52)44(17-16-28-37(50)43(2)31-22-35(56-5)34(55-4)21-29(31)42-28)40(53)47(45)30(25)20-27(41)36(49)46(38(41)51)24-9-7-6-8-10-24/h6-15,19,21-22,26-27,30,48H,16-18,20H2,1-5H3/t26-,27-,30+,41-/m0/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OCCF)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CCl
InChI: InChI=1S/C42H37ClFN5O6S2/c1-53-32-19-17-27(18-20-32)24-54-40(52)36-28(23-43)25-56-39-35(38(51)49(36)39)46-37(50)34(48-55-22-21-44)33-26-57-41(45-33)47-42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,26,35,39H,21-25H2,1H3,(H,45,47)(H,46,50)/b48-34-/t35-,39-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N4CC[C@@H](C4)CN)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C20H30N4O5S/c1-9-15-14(10(2)25)19(27)24(15)16(20(28)29)17(9)30-12-5-13(22-7-12)18(26)23-4-3-11(6-21)8-23/h9-15,22,25H,3-8,21H2,1-2H3,(H,28,29)/t9-,10-,11-,12+,13+,14-,15-/m1/s1
SMILES: CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3CCC5(C4)OCCO5)C)C
InChI: InChI=1S/C24H34O3/c1-4-21(25)23(3)11-9-20-19-6-5-16-15-24(26-13-14-27-24)12-8-17(16)18(19)7-10-22(20,23)2/h7,19-20H,4-6,8-15H2,1-3H3/t19-,20+,22+,23-/m1/s1
SMILES: C1[C@H]([C@H]1C(=O)NC2=CC3=CC=CC=C3C=C2)C4=CC=CC=C4
InChI: InChI=1S/C20H17NO/c22-20(19-13-18(19)15-7-2-1-3-8-15)21-17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18-19H,13H2,(H,21,22)/t18-,19-/m0/s1
SMILES: C1CC[C@@]2(CCN([C@H]([C@@H]2C1)C3=CC4=C(C=C3)OCO4)CC(=O)NCC5=CC=CC=C5)O
InChI: InChI=1S/C25H30N2O4/c28-23(26-15-18-6-2-1-3-7-18)16-27-13-12-25(29)11-5-4-8-20(25)24(27)19-9-10-21-22(14-19)31-17-30-21/h1-3,6-7,9-10,14,20,24,29H,4-5,8,11-13,15-17H2,(H,26,28)/t20-,24-,25-/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OP(=O)([C@@H](C(C)(C)C)O)O[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)C(C)C
InChI: InChI=1S/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19-,20-,21-,22-,23-,24+/m1/s1
SMILES: CC[NH+]1CCN(CC1)C2=N[C@@H]([C@@H](C(=O)N2)C(=O)OCC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H28N4O4/c1-4-23-10-12-24(13-11-23)20-21-17(14-6-8-15(27-3)9-7-14)16(18(25)22-20)19(26)28-5-2/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,21,22,25)/p+1/t16-,17+/m0/s1
SMILES: C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1
SMILES: CC1=NC2=CC=CC=C2C(=C1C(=O)OC)NCC3=CC=C(C=C3)CC[C@]4(CC[C@]5(C(C4)C[C@H](C6C5C[C@@H]([C@]7(C6CC[C@@H]7[C@H](C)CCC(=O)O)C)O)O)C)O
InChI: InChI=1S/C45H60N2O7/c1-26(10-17-38(50)51)32-15-16-33-40-34(23-37(49)44(32,33)4)43(3)20-21-45(53,24-30(43)22-36(40)48)19-18-28-11-13-29(14-12-28)25-46-41-31-8-6-7-9-35(31)47-27(2)39(41)42(52)54-5/h6-9,11-14,26,30,32-34,36-37,40,48-49,53H,10,15-25H2,1-5H3,(H,46,47)(H,50,51)/t26-,30?,32-,33?,34?,36-,37+,40?,43+,44-,45-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)COC2=CC=CC=C2C=O
InChI: InChI=1S/C20H27NO5/c1-13-7-6-9-17(14(13)2)21-20(24)15(3)26-19(23)12-25-18-10-5-4-8-16(18)11-22/h4-5,8,10-11,13-15,17H,6-7,9,12H2,1-3H3,(H,21,24)/t13-,14+,15+,17-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](N2C(=NC(=N2)SCC3=CC(=CC=C3)[N+](=O)[O-])NC1=C)C4=CC(=CC(=C4)F)F
InChI: InChI=1S/C22H19F2N5O4S/c1-3-33-20(30)18-12(2)25-21-26-22(34-11-13-5-4-6-17(7-13)29(31)32)27-28(21)19(18)14-8-15(23)10-16(24)9-14/h4-10,18-19H,2-3,11H2,1H3,(H,25,26,27)/t18-,19+/m1/s1
SMILES: C[C@@H]1C[C@]23[C@@]14[C@H]5C[C@@H]([C@H]2CCC[NH+]3C[C@@H]6[C@H]4O6)OC5=O
InChI: InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/p+1/t8-,9-,10+,11+,12-,13-,15-,16-/m1/s1
SMILES: COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H22O11/c1-26-16-9-3-4-28-17(9)19(27-2)18-12(16)10(22)5-8(30-18)7-29-20-15(25)14(24)13(23)11(6-21)31-20/h3-5,11,13-15,20-21,23-25H,6-7H2,1-2H3/t11-,13-,14+,15-,20-/m1/s1
SMILES: C[C@H](CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O
InChI: InChI=1S/C19H25ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h9,11-16,21-22,25H,1,3-7H2,2H3/t9-,11+,12+,13+,14-,15+,16+,19-/m1/s1
SMILES: CC1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C21H18N4O2/c1-12-2-4-14-15(6-12)19(13-3-5-17-18(7-13)27-11-26-17)21(9-23,10-24)20(25)16(14)8-22/h3-5,7,12,15,19H,2,6,11,25H2,1H3/t12?,15-,19+/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)O[C@H]1C2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C16H21NO4/c1-10-12(17-15(19)21-16(2,3)4)14(18)20-13(10)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3,(H,17,19)/t10-,12-,13+/m0/s1
SMILES: CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=C[C@@H](CC[C@]34C)O)C
InChI: InChI=1S/C26H42O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,19-23,27H,5-15H2,1-4H3/t17-,19+,20+,21+,22+,23-,25-,26+/m0/s1
SMILES: CNC(=S)NNC(=O)[C@@H]1[C@H]([NH+]2CCC1CC2)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)/p+1/t14-,16-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4)O)OC(C5=CC=CC=C5)(C6=CC=CC=C6)OC
InChI: InChI=1S/C34H34O7/c1-36-32-31(41-33(37-2,24-15-7-3-8-16-24)25-17-9-4-10-18-25)29(35)30-28(39-32)23-38-34(40-30,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-32,35H,23H2,1-2H3/t28-,29+,30-,31-,32+/m1/s1
SMILES: COCO[C@H]1C[C@H]2C[C@H](N[C@H]2C[C@@H]1OCOC)C(=O)OC
InChI: InChI=1S/C14H25NO6/c1-17-7-20-12-5-9-4-11(14(16)19-3)15-10(9)6-13(12)21-8-18-2/h9-13,15H,4-8H2,1-3H3/t9-,10+,11+,12+,13+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1C(=C)[C@H]([C@H]2[C@H](O1)CC[C@](O2)(CCC=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C26H50O6Si2/c1-19-21(18-29-33(9,10)24(2,3)4)30-20-14-16-26(28-8,15-13-17-27)31-23(20)22(19)32-34(11,12)25(5,6)7/h17,20-23H,1,13-16,18H2,2-12H3/t20-,21-,22-,23-,26-/m1/s1
SMILES: C[C@@]12C=C[C@@H](O1)[C@@]3([C@]2([C@H]4C=C[C@@]3(O4)C)CO)CO
InChI: InChI=1S/C14H18O4/c1-11-5-3-10(17-11)14(8-16)12(2)6-4-9(18-12)13(11,14)7-15/h3-6,9-10,15-16H,7-8H2,1-2H3/t9-,10-,11+,12+,13+,14+/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)OC(=O)C)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
InChI: InChI=1S/C34H52O8/c1-19-12-15-34(28(38)41-9)17-16-30(4)21(25(34)33(19,7)39)10-11-23-29(3)14-13-24(42-20(2)35)32(6,27(37)40-8)26(29)22(36)18-31(23,30)5/h10,19,22-26,36,39H,11-18H2,1-9H3/t19-,22-,23-,24+,25-,26-,29-,30-,31-,32-,33-,34+/m1/s1
SMILES: C[C@@H]1[C@@H](CCC(=C[C@@H]1S(=O)(=O)C2=CC=CC=C2)SC3=CC=CC=C3)O
InChI: InChI=1S/C20H22O3S2/c1-15-19(21)13-12-17(24-16-8-4-2-5-9-16)14-20(15)25(22,23)18-10-6-3-7-11-18/h2-11,14-15,19-21H,12-13H2,1H3/t15-,19-,20+/m1/s1
SMILES: CN(CC1=CC=CC=C1)C(=O)COC(=O)[C@@H]2CCCC[C@@H]2C3=NC4=CC=CC=C4S3
InChI: InChI=1S/C24H26N2O3S/c1-26(15-17-9-3-2-4-10-17)22(27)16-29-24(28)19-12-6-5-11-18(19)23-25-20-13-7-8-14-21(20)30-23/h2-4,7-10,13-14,18-19H,5-6,11-12,15-16H2,1H3/t18-,19+/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)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)NC5CCN(CC5)CC6=CC=CC=C6)C)OC)C)C)O)N7CCOCC7)/C
InChI: InChI=1S/C52H66N4O13/c1-28-13-12-14-29(2)50(63)54-40-41(56-22-25-66-26-23-56)46(61)37-38(45(40)60)44(59)33(6)48-39(37)49(62)52(7,69-48)67-24-19-36(65-8)30(3)47(32(5)43(58)31(4)42(28)57)68-51(64)53-35-17-20-55(21-18-35)27-34-15-10-9-11-16-34/h9-16,19,24,28,30-32,35-36,42-43,47,57-59H,17-18,20-23,25-27H2,1-8H3,(H,53,64)(H,54,63)/b13-12+,24-19+,29-14-/t28-,30+,31+,32+,36-,42-,43+,47+,52-/m0/s1
SMILES: C[NH+]1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14+,15-/m0/s1
SMILES: CCNC(=O)NC1=CC=CC(=C1)C2O[C@@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)CO)C4=CC=CC=C4)CN(C)CC5=C6C=CC=CC6=CC7=CC=CC=C75
InChI: InChI=1S/C43H43N3O4/c1-3-44-43(48)45-35-17-11-16-34(25-35)42-49-39(40(30-12-5-4-6-13-30)41(50-42)31-22-20-29(28-47)21-23-31)27-46(2)26-38-36-18-9-7-14-32(36)24-33-15-8-10-19-37(33)38/h4-25,39-42,47H,3,26-28H2,1-2H3,(H2,44,45,48)/t39-,40-,41+,42?/m1/s1
SMILES: C[C@H]1CC[C@H]2C[C@@H](OC(=O)C[C@H]3C[C@@H](C[C@H](O3)C[C@@H](C[C@H]1O2)OC)OC(=O)C#CCCC4=COC(=N4)C#CCNC(=O)OC)/C=C/CC(C)C
InChI: InChI=1S/C38H52N2O10/c1-25(2)10-8-12-28-18-29-16-15-26(3)34(48-29)22-30(44-4)19-31-20-32(21-33(47-31)23-37(42)49-28)50-36(41)14-7-6-11-27-24-46-35(40-27)13-9-17-39-38(43)45-5/h8,12,24-26,28-34H,6,10-11,15-23H2,1-5H3,(H,39,43)/b12-8+/t26-,28-,29-,30-,31+,32+,33+,34+/m0/s1
SMILES: C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)OC)OC(=O)C5SCCS5)C)O)F)C)F
InChI: InChI=1S/C26H32F2O6S2/c1-13-9-15-16-11-18(27)17-10-14(29)5-6-23(17,2)25(16,28)19(30)12-24(15,3)26(13,22(32)33-4)34-20(31)21-35-7-8-36-21/h5-6,10,13,15-16,18-19,21,30H,7-9,11-12H2,1-4H3/t13-,15?,16?,18+,19+,23+,24+,25+,26+/m1/s1
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CCl)C(=O)O
InChI: InChI=1S/C14H14ClN5O5S2/c1-25-19-7(6-4-27-14(16)17-6)10(21)18-8-11(22)20-9(13(23)24)5(2-15)3-26-12(8)20/h4,8,12H,2-3H2,1H3,(H2,16,17)(H,18,21)(H,23,24)/b19-7-/t8-,12-/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCNC(C)C1C(=O)CC(CC1=O)(C)C)C(=O)NCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C49H83N3O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26-42(59)52-38(25-22-23-27-50-33(2)43-39(57)30-49(7,8)31-40(43)58)47(60)51-28-24-29-61-48-46(65-37(6)56)45(64-36(5)55)44(63-35(4)54)41(66-48)32-62-34(3)53/h33,38,41,43-46,48,50H,9-32H2,1-8H3,(H,51,60)(H,52,59)/t33?,38-,41+,44-,45-,46+,48+/m0/s1
SMILES: COC1=C(C(=CC(=C1)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC(=C(C=C6)C(=O)O)O)C(=O)N(C3=O)C7=CC(=C(C=C7)C(=O)O)O)I)O
InChI: InChI=1S/C35H27IN2O12/c1-50-25-9-13(8-22(36)29(25)41)26-16-6-7-19-27(32(44)37(30(19)42)14-2-4-17(34(46)47)23(39)10-14)20(16)12-21-28(26)33(45)38(31(21)43)15-3-5-18(35(48)49)24(40)11-15/h2-6,8-11,19-21,26-28,39-41H,7,12H2,1H3,(H,46,47)(H,48,49)/t19-,20+,21+,26-,27-,28+/m0/s1
SMILES: CCC[C@@H](C=C)[C@](C1=CC2=CC=CC=C2CC1)(C(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)O
InChI: InChI=1S/C28H40O3/c1-6-10-23(7-2)28(30,24-15-14-21-11-8-9-12-22(21)18-24)27(29)31-26-17-20(5)13-16-25(26)19(3)4/h7-9,11-12,18-20,23,25-26,30H,2,6,10,13-17H2,1,3-5H3/t20-,23-,25+,26-,28+/m1/s1
SMILES: C[C@@H](CS)C(=O)NC[C@@H]1[C@H](CC[C@H](O1)C(=O)NC(CCSC)C(=O)O)O
InChI: InChI=1S/C16H28N2O6S2/c1-9(8-25)14(20)17-7-13-11(19)3-4-12(24-13)15(21)18-10(16(22)23)5-6-26-2/h9-13,19,25H,3-8H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t9-,10?,11-,12-,13+/m0/s1
SMILES: COC1=CC=CC(=C1)[C@H]2OC(=O)[C@]3(O2)[C@@H](N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H19NO5/c1-28-19-14-8-11-17(15-19)21-29-23(27)24(30-21)20(16-9-4-2-5-10-16)25(22(24)26)18-12-6-3-7-13-18/h2-15,20-21H,1H3/t20-,21-,24-/m0/s1
SMILES: CCCC[C@](C)(CCC(=O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI: InChI=1S/C30H48O7/c1-6-7-11-26(2,35)12-10-25(34)29(5,36)24-9-14-30(37)19-15-21(31)20-16-22(32)23(33)17-27(20,3)18(19)8-13-28(24,30)4/h15,18,20,22-24,32-33,35-37H,6-14,16-17H2,1-5H3/t18-,20-,22+,23-,24-,26+,27+,28+,29+,30+/m0/s1