EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CO/N=C(\C1=CN=C(S1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)O
InChI: InChI=1S/C17H19N5O6S2/c1-27-21-10(9-5-19-17(18)30-9)13(23)20-11-14(24)22-12(16(25)26)7(6-29-15(11)22)8-3-2-4-28-8/h5,8,11,15H,2-4,6H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10+/t8-,11+,15+/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C12H23NO10/c14-1-3-5(16)7(18)9(20)11(22-3)13-12-10(21)8(19)6(17)4(2-15)23-12/h3-21H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
InChI: InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)Br)CCC4=C3C=CC(=C4F)O)OC
InChI: InChI=1S/C19H24BrFO3/c1-19-8-15(24-2)16-9-5-6-14(22)17(21)10(9)3-4-11(16)12(19)7-13(20)18(19)23/h5-6,11-13,15-16,18,22-23H,3-4,7-8H2,1-2H3/t11-,12-,13+,15-,16+,18-,19-/m0/s1
SMILES: CC1CCN(CC1)C(=O)C[C@@H]2C3=C(C[C@H]4[C@]2(CC[C@H]([C@@]4(C)CO)O)C)SC(=N3)NC(=O)C5=CC(=CC=C5)F
InChI: InChI=1S/C29H38FN3O4S/c1-17-8-11-33(12-9-17)24(36)14-20-25-21(15-22-28(20,2)10-7-23(35)29(22,3)16-34)38-27(31-25)32-26(37)18-5-4-6-19(30)13-18/h4-6,13,17,20,22-23,34-35H,7-12,14-16H2,1-3H3,(H,31,32,37)/t20-,22+,23-,28+,29+/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@H](C(=C)NC(=O)N2)C(=O)NC3=CC=CC=C3OC
InChI: InChI=1S/C21H23N3O5/c1-12-18(20(25)23-15-7-5-6-8-17(15)29-4)19(24-21(26)22-12)14-11-13(27-2)9-10-16(14)28-3/h5-11,18-19H,1H2,2-4H3,(H,23,25)(H2,22,24,26)/t18-,19-/m0/s1
SMILES: C[C@H]1[C@@H](C[C@@](O[C@@H]1C(C)C)([C@@H](C)[C@@H]([C@H](C)COCC2=CC=CC=C2)O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C29H52O5Si/c1-20(2)27-22(4)25(34-35(10,11)28(6,7)8)17-29(31-9,33-27)23(5)26(30)21(3)18-32-19-24-15-13-12-14-16-24/h12-16,20-23,25-27,30H,17-19H2,1-11H3/t21-,22+,23+,25-,26-,27-,29-/m1/s1
SMILES: C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)O)CCO
InChI: InChI=1S/C25H30O13/c1-2-13-14(7-8-26)15(23(33)34)11-35-24(13)38-25-22(21(32)20(31)18(10-27)36-25)37-19(30)6-4-12-3-5-16(28)17(29)9-12/h2-6,9,11,13-14,18,20-22,24-29,31-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CN=CN4
InChI: InChI=1S/C20H29N3O2/c1-13-4-3-6-20(2)9-18-15(8-17(13)20)16(19(24)25-18)11-21-7-5-14-10-22-12-23-14/h10,12,15-18,21H,1,3-9,11H2,2H3,(H,22,23)/t15-,16+,17-,18-,20-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@]1(C#N)C(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCC3)C(=O)OC
InChI: InChI=1S/C19H23N3O5S/c1-13-16(17(23)27-2)19(13,12-20)18(24)21-14-7-6-8-15(11-14)28(25,26)22-9-4-3-5-10-22/h6-8,11,13,16H,3-5,9-10H2,1-2H3,(H,21,24)/t13-,16+,19+/m1/s1
SMILES: CC1=NC2=C(N1C)C=C(C3=C2N[C@@H]([C@@H]([C@H]3CC(F)(F)F)O)C4=CC=CC=C4)C(=O)NC
InChI: InChI=1S/C22H23F3N4O2/c1-11-27-18-15(29(11)3)9-13(21(31)26-2)16-14(10-22(23,24)25)20(30)17(28-19(16)18)12-7-5-4-6-8-12/h4-9,14,17,20,28,30H,10H2,1-3H3,(H,26,31)/t14-,17+,20+/m0/s1
SMILES: C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C17H18N5O9PS/c23-13-11(5-30-32(27,28)29)31-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)33-6-9-1-3-10(4-2-9)22(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
SMILES: CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H](C[C@@H]([C@]3(C)CCC(=C)C=C)C)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC
InChI: InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1
SMILES: CC1=CC(=CC(=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C)C
InChI: InChI=1S/C27H23NO2/c1-15-12-16(2)14-17(13-15)28-25(29)23-22-18-8-4-6-10-20(18)27(3,24(23)26(28)30)21-11-7-5-9-19(21)22/h4-14,22-24H,1-3H3/t22?,23-,24+,27?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OCO[C@H]1C2CC(=O)NC(=O)C2)COCC3=CC=CC=C3
InChI: InChI=1S/C23H35NO6Si/c1-23(2,3)31(4,5)30-22-18(14-27-13-16-9-7-6-8-10-16)28-15-29-21(22)17-11-19(25)24-20(26)12-17/h6-10,17-18,21-22H,11-15H2,1-5H3,(H,24,25,26)/t18-,21+,22+/m1/s1
SMILES: C1=NC(=NN1[C@H]2[C@H]3[C@H](O3)[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N
InChI: InChI=1S/C8H13N4O13P3/c9-6(13)7-10-2-12(11-7)8-5-4(23-5)3(22-8)1-21-27(17,18)25-28(19,20)24-26(14,15)16/h2-5,8H,1H2,(H2,9,13)(H,17,18)(H,19,20)(H2,14,15,16)/t3-,4-,5-,8-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)N(C3=C([N+]2=O)C4=CC=CC=C4C3=O)[O-]
InChI: InChI=1S/C15H14N2O3/c18-15-10-6-2-1-5-9(10)13-14(15)17(20)12-8-4-3-7-11(12)16(13)19/h1-2,5-6,11-12H,3-4,7-8H2/t11-,12+/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)C[S@](=O)[C@H]2CCCC[C@@H]2OC(=O)CC[NH+](C)C
InChI: InChI=1S/C22H35NO3S/c1-22(2,3)18-12-10-17(11-13-18)16-27(25)20-9-7-6-8-19(20)26-21(24)14-15-23(4)5/h10-13,19-20H,6-9,14-16H2,1-5H3/p+1/t19-,20-,27-/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7CCCCC7
InChI: InChI=1S/C34H29Cl2F5N2O7/c1-49-18-10-13(11-19(50-2)28(18)44)21-15-8-9-16-20(30(46)42(29(16)45)14-6-4-3-5-7-14)17(15)12-33(35)31(47)43(32(48)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h8,10-11,14,16-17,20-21,44H,3-7,9,12H2,1-2H3/t16-,17+,20-,21-,33+,34-/m0/s1
SMILES: C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OCC=C)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C20H20O5/c1-4-7-22-19-10-16-14(9-17(19)21-3)12(2)20(25-16)13-5-6-15-18(8-13)24-11-23-15/h4-6,8-10,12,20H,1,7,11H2,2-3H3/t12-,20-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=C(N(N=C2C)C3=CC=CC=C3)C
InChI: InChI=1S/C22H29N3O3/c1-14-9-8-12-19(15(14)2)23-20(26)13-28-22(27)21-16(3)24-25(17(21)4)18-10-6-5-7-11-18/h5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3,(H,23,26)/t14-,15+,19+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H](NC1=O)CC(=O)CBr)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C14H26BrNO3Si/c1-9(19-20(5,6)14(2,3)4)12-11(16-13(12)18)7-10(17)8-15/h9,11-12H,7-8H2,1-6H3,(H,16,18)/t9-,11-,12-/m1/s1
SMILES: C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2([C@H]([C@H](CC3(C)C)O)O)C)C=C
InChI: InChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2C(=O)NC45CC6CC(C4)CC(C6)C5)CC=C7[C@@]3(CCC(=C7)C(=O)O)C
InChI: InChI=1S/C31H43NO3/c1-29-9-7-21(28(34)35)14-22(29)3-4-23-24-5-6-26(30(24,2)10-8-25(23)29)27(33)32-31-15-18-11-19(16-31)13-20(12-18)17-31/h3,14,18-20,23-26H,4-13,15-17H2,1-2H3,(H,32,33)(H,34,35)/t18?,19?,20?,23?,24?,25?,26-,29+,30+,31?/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C/1\CN2[C@@H]([C@H]1CC(=O)OC)[C@H](C2=O)OCC3=CC=CC=C3
InChI: InChI=1S/C17H18NO4.3C4H9.Sn/c1-11-9-18-15(13(11)8-14(19)21-2)16(17(18)20)22-10-12-6-4-3-5-7-12;3*1-3-4-2;/h1,3-7,13,15-16H,8-10H2,2H3;3*1,3-4H2,2H3;/t13-,15-,16+;;;;/m0..../s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@]2(CO[C@]14[C@@H](CC(O4)(C)C)O)C(=O)C[C@H]5[C@H]3CC[C@@H]6[C@@]5(CCC(=O)C6)C
InChI: InChI=1S/C27H40O5/c1-15-19-7-8-20-18-6-5-16-11-17(28)9-10-25(16,4)21(18)12-22(29)26(19,20)14-31-27(15)23(30)13-24(2,3)32-27/h15-16,18-21,23,30H,5-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,23+,25-,26+,27+/m0/s1
SMILES: C=CC[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O
InChI: InChI=1S/C19H26O3/c1-2-6-16-17(19(22)13-18(16)21)12-11-15(20)10-9-14-7-4-3-5-8-14/h2-5,7-8,11-12,15-22H,1,6,9-10,13H2/b12-11+/t15-,16+,17+,18-,19+/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(C4CCCCCC4)C(=O)CCCCC=C)C(=O)NCCO)C=O
InChI: InChI=1S/C31H42N2O7/c1-3-4-5-10-13-26(36)33(21-11-8-6-7-9-12-21)24-18-23(31(38)32-14-15-34)27-22-16-20(19-35)17-25(39-2)29(22)40-30(27)28(24)37/h3,16-19,21,24,27-28,30,34,37H,1,4-15H2,2H3,(H,32,38)/t24-,27+,28+,30+/m1/s1
SMILES: C1CN(CCN1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NCC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H33N7O4/c36-16-21-23(37)24(38)27(39-21)35-17-31-22-25(32-28(33-26(22)35)34-13-11-29-12-14-34)30-15-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20-21,23-24,27,29,36-38H,11-16H2,(H,30,32,33)/t21-,23-,24-,27-/m1/s1
SMILES: CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2C1)C)[C@]5(CC[C@H](C([C@H]5CC4)(C)C)OC(=O)C)C)C)C)C
InChI: InChI=1S/C34H54O4/c1-22(35)37-21-30(5)16-17-31(6)18-19-33(8)25-10-11-26-29(3,4)28(38-23(2)36)13-14-32(26,7)24(25)12-15-34(33,9)27(31)20-30/h26-28H,10-21H2,1-9H3/t26-,27-,28-,30-,31-,32-,33-,34+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)N=CC2=CC=CC=C2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H25NO9/c1-12(23)27-11-17-19(28-13(2)24)20(29-14(3)25)18(21(31-17)30-15(4)26)22-10-16-8-6-5-7-9-16/h5-10,17-21H,11H2,1-4H3/t17-,18-,19-,20-,21-/m1/s1
SMILES: CCCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C19H21NO4/c1-2-8-24-19(23)13-4-3-5-14(10-13)20-17(21)15-11-6-7-12(9-11)16(15)18(20)22/h3-5,10-12,15-16H,2,6-9H2,1H3/t11-,12+,15-,16-/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-/m0/s1
SMILES: C[C@H]1CCC/C=C\C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C
InChI: InChI=1S/C26H40N2O4S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)28-23(30)14-22(29)26(5,6)25(32)18(3)24(16)31/h8,10,13,15-16,18,21-22,24,29,31H,7,9,11-12,14H2,1-6H3,(H,28,30)/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1SCCCCCC(=O)O)O)O
InChI: InChI=1S/C19H32O5S/c1-2-3-5-8-14(20)10-11-15-16(21)13-17(22)19(15)25-12-7-4-6-9-18(23)24/h10-11,14-16,19-21H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,19+/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H]2[C@H]1O2)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C16H22O/c1-11-9-10-13(15-14(11)17-15)16(2,3)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3/t11-,13+,14+,15-/m1/s1
SMILES: CC1=CC=C(C=C1)NCCNC2=CC=C(C=C2)C.CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
InChI: InChI=1S/C16H17N3O7S2.C16H20N2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);3-10,17-18H,11-12H2,1-2H3/t14-,16+;/m1./s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCCC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
InChI: InChI=1S/C22H34N4O13/c1-9(28)24-14-10(29)7-22(20(34)35,39-18(14)15(31)11(30)8-27)37-6-2-3-12-16(32)17(33)19(38-12)26-5-4-13(23)25-21(26)36/h4-5,10-12,14-19,27,29-33H,2-3,6-8H2,1H3,(H,24,28)(H,34,35)(H2,23,25,36)/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22-/m0/s1
SMILES: CC(C)[C@@H]1C(=O)O[C@H]2CC[NH+]3[C@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O
InChI: InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/p+1/t12-,13+,14-,17-,18+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C#C[Si](C)(C)C)C
InChI: InChI=1S/C20H32O4Si/c1-13-7-8-16-14(2)17(10-12-25(4,5)6)21-18-20(16)15(13)9-11-19(3,22-18)23-24-20/h13-18H,7-9,11H2,1-6H3/t13-,14-,15+,16+,17-,18-,19?,20-/m1/s1
SMILES: CC(=O)O[C@H](C1=CC=CC=C1)C(=O)O[C@H]2CC(CC(=O)[C@]2(C)C/C(=C/CO)/I)(C)C
InChI: InChI=1S/C23H29IO6/c1-15(26)29-20(16-8-6-5-7-9-16)21(28)30-19-14-22(2,3)13-18(27)23(19,4)12-17(24)10-11-25/h5-10,19-20,25H,11-14H2,1-4H3/b17-10-/t19-,20+,23-/m0/s1
SMILES: C1=C[C@H]2C=C(C(=O)O[C@@H]2C=C1)C3=CN4C=C(SC4=N3)CC5=CC(=CC=C5)Cl
InChI: InChI=1S/C21H15ClN2O2S/c22-15-6-3-4-13(8-15)9-16-11-24-12-18(23-21(24)27-16)17-10-14-5-1-2-7-19(14)26-20(17)25/h1-8,10-12,14,19H,9H2/t14-,19+/m0/s1
SMILES: CN(C1=C(C=CC(=N1)C(F)(F)F)Cl)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C=CC6=CC(=C(C=C6)O)OC)C7=CC=CC=C7)C8=CC(=CC=C8)Cl
InChI: InChI=1S/C42H33Cl2F3N4O6/c1-49(36-31(44)16-18-34(48-36)42(45,46)47)51-37(53)27-14-13-26-28(35(27)39(51)55)21-30-38(54)50(25-10-6-9-24(43)20-25)40(56)41(30,23-7-4-3-5-8-23)29(26)15-11-22-12-17-32(52)33(19-22)57-2/h3-13,15-20,27-30,35,52H,14,21H2,1-2H3/t27-,28+,29-,30-,35-,41-/m0/s1
SMILES: CCOC(=O)C(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C23H32O5/c1-4-27-20(25)21(26)28-19-8-7-17-16-6-5-14-13-15(24)9-11-22(14,2)18(16)10-12-23(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17+,18+,19-,22-,23-/m0/s1
SMILES: C[C@@H](CC=O)[C@@H](C)/C=C/C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)CS1(=O)=O
InChI: InChI=1S/C19H29NO4S/c1-13(14(2)8-10-21)5-6-17(22)20-16-11-15-7-9-19(16,18(15,3)4)12-25(20,23)24/h5-6,10,13-16H,7-9,11-12H2,1-4H3/b6-5+/t13-,14-,15+,16+,19+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+](C)CC(=O)NC2=C(C=C(C=C2C)C)C
InChI: InChI=1S/C22H35N3O2/c1-14-11-16(3)21(17(4)12-14)24-20(26)13-25(6)18(5)22(27)23-19-10-8-7-9-15(19)2/h11-12,15,18-19H,7-10,13H2,1-6H3,(H,23,27)(H,24,26)/p+1/t15-,18+,19+/m0/s1
SMILES: CC1(CC2=C([C@@H]([C@H](C(=S)N2)C#N)C3=CC=CC=C3)C(=O)C1)C
InChI: InChI=1S/C18H18N2OS/c1-18(2)8-13-16(14(21)9-18)15(11-6-4-3-5-7-11)12(10-19)17(22)20-13/h3-7,12,15H,8-9H2,1-2H3,(H,20,22)/t12-,15-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)O)N=C(S3)NC(=O)COC)(C)CO)O
InChI: InChI=1S/C19H28N2O6S/c1-18-5-4-13(23)19(2,9-22)12(18)7-11-16(10(18)6-15(25)26)21-17(28-11)20-14(24)8-27-3/h10,12-13,22-23H,4-9H2,1-3H3,(H,25,26)(H,20,21,24)/t10-,12+,13-,18+,19+/m1/s1
SMILES: CN1C(=NN=N1)C2(CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CC5CCCCC5)O
InChI: InChI=1S/C25H38N6O/c1-29-24(26-27-28-29)25(32)12-14-30(15-13-25)17-22-18-31(16-20-8-4-2-5-9-20)19-23(22)21-10-6-3-7-11-21/h3,6-7,10-11,20,22-23,32H,2,4-5,8-9,12-19H2,1H3/t22-,23+/m0/s1
SMILES: C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4([C@H]3CC[C@]2([C@]1(C)C(=O)C)C)C
InChI: InChI=1S/C23H32O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h8,10,13-14,18-20H,6-7,9,11-12H2,1-5H3/t14-,18-,19-,20-,21+,22+,23-/m0/s1
SMILES: C[C@H]1[C@@H]([NH+](CC[C@@]1(C2=CC=CC=C2)OC(=O)C)C)C
InChI: InChI=1S/C16H23NO2/c1-12-13(2)17(4)11-10-16(12,19-14(3)18)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3/p+1/t12-,13-,16+/m0/s1
SMILES: CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N=[N+]=[N-])NC(=O)C)OC(CCCC2=CC=CC=C2)CCCC3=CC=CC=C3
InChI: InChI=1S/C30H38N4O4/c1-3-37-30(36)25-20-27(33-34-31)29(32-22(2)35)28(21-25)38-26(18-10-16-23-12-6-4-7-13-23)19-11-17-24-14-8-5-9-15-24/h4-9,12-15,21,26-29H,3,10-11,16-20H2,1-2H3,(H,32,35)/t27-,28+,29+/m0/s1
SMILES: CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)OC(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI: InChI=1S/C39H49N5O9S/c1-7-25-20-39(25,37(47)43-54(49,50)28-14-15-28)42-35(45)32-18-27(21-44(32)36(46)34(22(2)3)41-38(48)52-23(4)5)53-33-19-30(24-11-9-8-10-12-24)40-31-17-26(51-6)13-16-29(31)33/h8-13,16-17,19,22-23,25,27-28,32,34H,7,14-15,18,20-21H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t25-,27-,32+,34+,39-/m1/s1
SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)CO)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI: InChI=1S/C24H34O10/c1-12(9-25)6-18(28)33-16-8-23(10-30-14(3)26)17(7-13(16)2)34-21-19(29)20(32-15(4)27)22(23,5)24(21)11-31-24/h7,12,16-17,19-21,25,29H,6,8-11H2,1-5H3/t12?,16-,17+,19+,20+,21+,22+,23+,24?/m0/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)O)C(=O)N(C4=O)N(C)C6=C(C=CC(=N6)C(F)(F)F)Cl)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H28ClF3N4O5/c1-33-23(30(45)41(32(33)47)18-6-4-3-5-7-18)16-22-20(27(33)17-8-10-19(43)11-9-17)12-13-21-26(22)31(46)42(29(21)44)40(2)28-24(35)14-15-25(39-28)34(36,37)38/h3-12,14-15,21-23,26-27,43H,13,16H2,1-2H3/t21-,22+,23-,26-,27-,33+/m0/s1
SMILES: C[C@@]1([C@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3
InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8-,10+/m1/s1
SMILES: CC(=O)O[C@@H]1CCC([C@H]2[C@]1([C@H]3[C@@H](C[C@](O[C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)C=C)OC(=O)C)C)(C)C
InChI: InChI=1S/C28H42O9/c1-11-26(8)14-19(33-15(2)29)22-27(9)20(34-16(3)30)12-13-25(6,7)23(27)21(35-17(4)31)24(36-18(5)32)28(22,10)37-26/h11,19-24H,1,12-14H2,2-10H3/t19-,20-,21+,22-,23+,24+,26+,27-,28+/m1/s1
SMILES: CC(=O)N[C@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C36H52N4O4S/c1-25(41)37-31(24-45-23-27-15-9-6-10-16-27)34(43)38-30(19-26-13-7-5-8-14-26)33(42)22-40-21-29-18-12-11-17-28(29)20-32(40)35(44)39-36(2,3)4/h5-10,13-16,28-33,42H,11-12,17-24H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t28-,29+,30-,31+,32-,33+/m0/s1
SMILES: CCCN1CC=C2[C@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=CC(=C3)OC)OC
InChI: InChI=1S/C23H25N5O2/c1-4-6-28-7-5-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)15-8-16(29-2)10-17(9-15)30-3/h5,8-10,19-21,27H,4,6-7,12H2,1-3H3/t19?,20-,21+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)F
InChI: InChI=1S/C24H26FN3OS/c1-15-6-5-9-21(16(15)2)26-22(29)14-30-24-20-8-4-3-7-19(20)23(27-28-24)17-10-12-18(25)13-11-17/h3-4,7-8,10-13,15-16,21H,5-6,9,14H2,1-2H3,(H,26,29)/t15-,16+,21-/m0/s1
SMILES: CCOC1=CC(ON(C1[C@@H]2[C@H](OC(O2)(C)C)[C@H]3COC(O3)(C)C)C(=O)OCC(Cl)(Cl)Cl)[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H42Cl3NO8Si/c1-11-31-15-12-17(38(9,10)22(2,3)4)37-29(21(30)32-14-25(26,27)28)18(15)20-19(35-24(7,8)36-20)16-13-33-23(5,6)34-16/h12,16-20H,11,13-14H2,1-10H3/t16-,17?,18?,19-,20-/m1/s1
SMILES: CCOC1=C(C2=CC=CC=C2C=C1)/C=N\NC(=O)[C@@H]3[C@H](CNC3=O)C4=CC=CC=C4
InChI: InChI=1S/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,22H,2,14H2,1H3,(H,25,28)(H,27,29)/b26-15-/t19-,22-/m1/s1
SMILES: CCOC(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(C(F)(F)F)O)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI: InChI=1S/C20H19F3N2O5/c1-2-29-17(26)15-16(24-18(27)25-19(15,28)20(21,22)23)12-7-6-10-14(11-12)30-13-8-4-3-5-9-13/h3-11,15-16,28H,2H2,1H3,(H2,24,25,27)/t15-,16+,19+/m0/s1
SMILES: C1CC[C@@]2([C@@H](C1)CC[C@H]3N2CCC4=C3NC5=CC=CC=C45)C#N
InChI: InChI=1S/C20H23N3/c21-13-20-11-4-3-5-14(20)8-9-18-19-16(10-12-23(18)20)15-6-1-2-7-17(15)22-19/h1-2,6-7,14,18,22H,3-5,8-12H2/t14-,18+,20-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6-,11-,12+,13+,14+/m0/s1
SMILES: CC1=C(C2=C(C=C1)[C@H]3C=CC[C@@H]3[C@H](N2)C(=O)O)C
InChI: InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)/t10-,11-,14-/m0/s1
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)COC(=O)C3=CC=C(C=C3)N4C(=O)[C@H]5[C@H](C4=O)C6(C7=CC=CC=C7C5C8=CC=CC=C86)Br
InChI: InChI=1S/C39H26BrNO5/c40-39-30-12-6-4-10-28(30)33(29-11-5-7-13-31(29)39)34-35(39)37(44)41(36(34)43)27-20-18-26(19-21-27)38(45)46-22-32(42)25-16-14-24(15-17-25)23-8-2-1-3-9-23/h1-21,33-35H,22H2/t33?,34-,35-,39?/m1/s1
SMILES: CC1=CC=C(C=C1)CN2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C17H17NO4/c1-10-2-4-11(5-3-10)8-18-9-17-7-6-12(22-17)13(16(20)21)14(17)15(18)19/h2-7,12-14H,8-9H2,1H3,(H,20,21)/t12-,13+,14-,17-/m1/s1
SMILES: C[C@H]1CC2=C([C@H](C(=C(O2)N)C#N)C3=CC=CC=C3)C(=O)[C@@H]1C
InChI: InChI=1S/C18H18N2O2/c1-10-8-14-16(17(21)11(10)2)15(12-6-4-3-5-7-12)13(9-19)18(20)22-14/h3-7,10-11,15H,8,20H2,1-2H3/t10-,11+,15-/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)N(C(=O)C(=O)N2OCC3=CC=C(C=C3)F)OCC4=CC=C(C=C4)F
InChI: InChI=1S/C22H22F2N2O4/c23-17-9-5-15(6-10-17)13-29-25-19-3-1-2-4-20(19)26(22(28)21(25)27)30-14-16-7-11-18(24)12-8-16/h5-12,19-20H,1-4,13-14H2/t19-,20-/m1/s1
SMILES: CCCCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C(=O)CC3CCCC3
InChI: InChI=1S/C28H41IN2O5/c1-2-3-4-9-15-31(26(33)17-20-10-5-6-11-20)23-18-21(28(35)30-14-16-32)19-25(27(23)34)36-24-13-8-7-12-22(24)29/h7-8,12-13,19-20,23,25,27,32,34H,2-6,9-11,14-18H2,1H3,(H,30,35)/t23-,25+,27+/m1/s1
SMILES: CCOC(=O)[C@@]1(C[C@@H]1COCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C19H27NO5/c1-5-24-16(21)19(20-17(22)25-18(2,3)4)11-15(19)13-23-12-14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,20,22)/t15-,19+/m1/s1
SMILES: CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl
InChI: InChI=1S/C30H34ClF2N3O3.ClH/c1-38-28-17-26(34)25(31)16-24(28)30(37)35-27-13-15-36(18-29(27)39-2)14-3-4-23(19-5-9-21(32)10-6-19)20-7-11-22(33)12-8-20;/h5-12,16-17,23,27,29H,3-4,13-15,18,34H2,1-2H3,(H,35,37);1H/t27-,29+;/m1./s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC3=C(C=CC=C3Cl)F
InChI: InChI=1S/C17H18ClFN2O3/c1-10-5-2-3-8-14(10)21-16(23)15(22)20(17(21)24)9-11-12(18)6-4-7-13(11)19/h4,6-7,10,14H,2-3,5,8-9H2,1H3/t10-,14-/m0/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)Cl
InChI: InChI=1S/C27H24ClNO3/c28-20-9-7-16(8-10-20)25(30)15-32-27(31)19-11-23-21-5-1-3-17(21)13-29-14-18-4-2-6-22(18)24(12-19)26(23)29/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18-,21+,22+/m1/s1
SMILES: CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)C(C4CC(=O)O)CCC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O
InChI: InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h14-16,20,22,24-25,45-46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t20?,22?,24-,25-,42+,43+/m1/s1
SMILES: COC1=CC=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=CC(=C6)C(=O)O)C(=O)N(C3=O)C7=CC=CC(=C7)C(=O)O)O
InChI: InChI=1S/C35H28N2O10/c1-47-25-10-4-9-24(38)29(25)27-20-11-12-21-26(32(41)36(30(21)39)18-7-2-5-16(13-18)34(43)44)22(20)15-23-28(27)33(42)37(31(23)40)19-8-3-6-17(14-19)35(45)46/h2-11,13-14,21-23,26-28,38H,12,15H2,1H3,(H,43,44)(H,45,46)/t21-,22+,23+,26-,27-,28+/m0/s1
SMILES: CCCCC[C@@H]1C[C@H]1C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C
InChI: InChI=1S/C19H34O2/c1-5-6-7-8-15-12-17(15)19(20)21-18-11-14(4)9-10-16(18)13(2)3/h13-18H,5-12H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O
InChI: InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6-,7-,8+,9-,10+,11+,12-,13+/m0/s1
SMILES: CC(C)(C)N1C(=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=C(C=C5OC)OC)O)Cl)C6=C(C(=C(C(=C6F)F)F)F)F)Cl
InChI: InChI=1S/C32H27Cl2F5N2O7/c1-30(2,3)41-26(43)13-7-6-12-14(17(13)27(41)44)10-31(33)28(45)40(25-23(38)21(36)20(35)22(37)24(25)39)29(46)32(31,34)19(12)18-15(42)8-11(47-4)9-16(18)48-5/h6,8-9,13-14,17,19,42H,7,10H2,1-5H3/t13-,14+,17-,19+,31+,32-/m0/s1
SMILES: CC1=C(C=C(C=C1)OCC(=O)N2[C@]([C@H]3CCCCCC3=N2)(C(F)(F)F)O)C
InChI: InChI=1S/C19H23F3N2O3/c1-12-8-9-14(10-13(12)2)27-11-17(25)24-18(26,19(20,21)22)15-6-4-3-5-7-16(15)23-24/h8-10,15,26H,3-7,11H2,1-2H3/t15-,18-/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)OCOC)C)N6N4C(=O)C7=CC=CC=C7C6=O)C)[C@H](CCC(C)C)O
InChI: InChI=1S/C37H52N2O5/c1-23(2)11-13-29(40)24(3)28-12-14-30-34(28,4)17-16-31-35(5)18-15-25(44-22-43-6)21-36(35)19-20-37(30,31)39-33(42)27-10-8-7-9-26(27)32(41)38(36)39/h7-10,19-20,23-25,28-31,40H,11-18,21-22H2,1-6H3/t24-,25-,28+,29-,30+,31+,34+,35+,36+,37-/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4N2C=CC5=CC=CC=C45)C(=O)N(C3=O)C6=CC=CC=C6C(=O)OC
InChI: InChI=1S/C31H24N2O7/c1-17(34)40-20-13-11-19(12-14-20)28(35)27-25-24(26-21-8-4-3-7-18(21)15-16-32(26)27)29(36)33(30(25)37)23-10-6-5-9-22(23)31(38)39-2/h3-16,24-27H,1-2H3/t24-,25+,26+,27-/m0/s1
SMILES: CCCCOC(=O)[C@@H]1C[C@H]1C2=CN(C=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C30H30N2O2/c1-2-3-19-34-29(33)27-20-26(27)28-21-32(22-31-28)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22,26-27H,2-3,19-20H2,1H3/t26-,27-/m1/s1
SMILES: B1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C(C4=CC=CC=C4)(C5=CC=CC=C5)OC)/C=C/[C@H](C)O
InChI: InChI=1S/C34H35BO5/c1-26(36)24-25-35-39-31(33(37-2,27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(40-35)34(38-3,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-26,31-32,36H,1-3H3/b25-24+/t26-,31+,32+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)N(C)C)C7=CC(=C(C=C7)O)F
InChI: InChI=1S/C37H31FN4O5/c1-19-16-31(44)28-18-27-25(32(34(28)35(19)45)20-4-15-30(43)29(38)17-20)13-14-26-33(27)37(47)42(36(26)46)24-11-7-22(8-12-24)40-39-21-5-9-23(10-6-21)41(2)3/h4-13,15-17,26-27,32-33,43H,14,18H2,1-3H3/t26-,27+,32-,33-/m0/s1