EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)C1=CC=CC2=C1N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=NC=C4
InChI: InChI=1S/C20H20N2O2/c1-2-24-20(23)17-8-4-7-16-14-5-3-6-15(14)18(22-19(16)17)13-9-11-21-12-10-13/h3-5,7-12,14-15,18,22H,2,6H2,1H3/t14-,15+,18+/m1/s1
SMILES: C1CCN(CC1)C(=O)/C=C/[C@@H]2[C@H](C=C[C@H]([C@H]2C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)N7CCCCC7
InChI: InChI=1S/C34H38N2O6/c37-32(35-15-3-1-4-16-35)14-11-26-27(34(38)36-17-5-2-6-18-36)10-9-25(23-7-12-28-30(19-23)41-21-39-28)33(26)24-8-13-29-31(20-24)42-22-40-29/h7-14,19-20,25-27,33H,1-6,15-18,21-22H2/b14-11+/t25-,26+,27-,33+/m0/s1
SMILES: CCCCCNC(=O)C1[C@@H]([C@H](CN1C(=O)COCCOC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H56N2O6Si2/c1-13-14-15-16-28-25(31)23-24(35-37(11,12)27(5,6)7)21(34-36(9,10)26(2,3)4)19-29(23)22(30)20-33-18-17-32-8/h21,23-24H,13-20H2,1-12H3,(H,28,31)/t21-,23?,24+/m0/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)O)O
InChI: InChI=1S/C23H21BrCl2N2O8/c1-35-9-5-13(29)16(14(6-9)36-2)17-10-3-4-11-15(19(31)28(34)18(11)30)12(10)7-22(25)20(32)27(8-24)21(33)23(17,22)26/h3,5-6,11-12,15,17,29,34H,4,7-8H2,1-2H3/t11-,12+,15-,17+,22+,23-/m0/s1
SMILES: CCOC(=O)C1=C(C(=C(N1)C)C(=O)OCC(=O)N2CCC[C@H]3[C@H]2CCCC3)C
InChI: InChI=1S/C21H30N2O5/c1-4-27-21(26)19-13(2)18(14(3)22-19)20(25)28-12-17(24)23-11-7-9-15-8-5-6-10-16(15)23/h15-16,22H,4-12H2,1-3H3/t15-,16+/m0/s1
SMILES: C1=NC2=NC=NC(=C2N1)N.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
InChI: InChI=1S/C8H12N4O5.C5H5N5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;6-4-3-5(9-1-7-3)10-2-8-4/h2-5,8,13-15H,1H2,(H2,9,16);1-2H,(H3,6,7,8,9,10)/t3-,4-,5-,8-;/m1./s1
SMILES: CCOC(=O)C(=C)S(=O)[C@@H]1[C@H](C(=O)N1C(=C(C)C)C(=O)OCC2=CC=C(C=C2)OC)Br
InChI: InChI=1S/C21H24BrNO7S/c1-6-29-20(25)13(4)31(27)19-16(22)18(24)23(19)17(12(2)3)21(26)30-11-14-7-9-15(28-5)10-8-14/h7-10,16,19H,4,6,11H2,1-3,5H3/t16-,19+,31?/m0/s1
SMILES: CC(=O)[C@@H]1[C@H](C(=C(C[C@]1(C)O)NC2=CC=C(C=C2)OC)C(=O)C)C3=CC(=CC=C3)OC
InChI: InChI=1S/C25H29NO5/c1-15(27)22-21(26-18-9-11-19(30-4)12-10-18)14-25(3,29)24(16(2)28)23(22)17-7-6-8-20(13-17)31-5/h6-13,23-24,26,29H,14H2,1-5H3/t23-,24+,25-/m0/s1
SMILES: C[C@H]1[C@H](O[C@](C[C@H]1O)([C@H](C(=O)N[C@@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CO)O)(C)C)OC)OCO2)O)OC)C
InChI: InChI=1S/C23H41NO11/c1-11-12(2)35-23(31-6,8-14(11)27)18(28)20(29)24-21-17-16(32-10-33-21)19(30-5)22(3,4)15(34-17)7-13(26)9-25/h11-19,21,25-28H,7-10H2,1-6H3,(H,24,29)/t11-,12+,13-,14+,15+,16-,17-,18-,19+,21-,23+/m0/s1
SMILES: C1=CC=C(C=C1)CN2[C@H]3[C@@](C4=CC=CC=C42)([C@]5([C@@H](O3)N(C6=CC=CC=C65)CC7=CC=CC=C7)CCN)CCN
InChI: InChI=1S/C34H36N4O/c35-21-19-33-27-15-7-9-17-29(27)37(23-25-11-3-1-4-12-25)31(33)39-32-34(33,20-22-36)28-16-8-10-18-30(28)38(32)24-26-13-5-2-6-14-26/h1-18,31-32H,19-24,35-36H2/t31-,32-,33-,34-/m1/s1
SMILES: C[C@H]1C=C2[C@](CCC(=O)O2)([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C
InChI: InChI=1S/C27H44O2/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(28)29-23)22(25)12-14-26(20,21)5/h16-22,25H,7-15H2,1-6H3/t18-,19+,20-,21+,22+,25+,26-,27-/m1/s1
SMILES: CCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)N5CCCCC5
InChI: InChI=1S/C47H65N3O13/c1-11-19-50(49-20-13-12-14-21-49)35(52)24-60-34-23-32-42(56)37-36(34)38-44(30(7)41(37)55)63-47(9,45(38)57)61-22-18-33(59-10)27(4)43(62-31(8)51)29(6)40(54)28(5)39(53)25(2)16-15-17-26(3)46(58)48-32/h15-18,22-23,25,27-29,33,39-40,43,53-56H,11-14,19-21,24H2,1-10H3,(H,48,58)/b16-15+,22-18+,26-17-/t25-,27+,28+,29+,33-,39-,40+,43+,47-/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)O
InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O
InChI: InChI=1S/C20H25N4O11P/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(34-15)8-32-36(31)35-12-4-16(33-13(12)7-25)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H-,21,22,27,28,29,30)/p+1/t11-,12-,13+,14+,15+,16+/m0/s1
SMILES: C1[C@H]([C@H]1C(=O)N/N=C\C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI: InChI=1S/C17H15N3O3/c21-17(16-10-15(16)13-6-2-1-3-7-13)19-18-11-12-5-4-8-14(9-12)20(22)23/h1-9,11,15-16H,10H2,(H,19,21)/b18-11-/t15-,16-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=S)N(CC2=CC=CC=C2O)C3=CC=C(C=C3)F
InChI: InChI=1S/C21H25FN2OS/c1-15-6-2-4-8-19(15)23-21(26)24(18-12-10-17(22)11-13-18)14-16-7-3-5-9-20(16)25/h3,5,7,9-13,15,19,25H,2,4,6,8,14H2,1H3,(H,23,26)/t15-,19-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Br)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H15BrN2O2/c19-12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(22)23/h1-5,7-10,14-15,18,20H,6H2/t14-,15-,18-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)[P@]2(=O)[C@H](C(C2(C)C)(C)C)[Si](C)(C)O[Si](C)(C)[C@H]3C(C([P@]3(=O)[C@@H]4C[C@@H](CC[C@H]4C(C)C)C)(C)C)(C)C)C(C)C
InChI: InChI=1S/C38H76O3P2Si2/c1-25(2)29-21-19-27(5)23-31(29)42(39)33(35(7,8)37(42,11)12)44(15,16)41-45(17,18)34-36(9,10)38(13,14)43(34,40)32-24-28(6)20-22-30(32)26(3)4/h25-34H,19-24H2,1-18H3/t27-,28-,29+,30+,31-,32-,33+,34+,42+,43+/m1/s1
SMILES: CC1=C(NC(=C1C(=O)OC)C)C2=CSC3=N[C@H]4CCCC[C@H]4N23
InChI: InChI=1S/C17H21N3O2S/c1-9-14(16(21)22-3)10(2)18-15(9)13-8-23-17-19-11-6-4-5-7-12(11)20(13)17/h8,11-12,18H,4-7H2,1-3H3/t11-,12+/m0/s1
SMILES: CC(C)C[C@H]1[C@@H](OC(N1C(=O)OC(C)(C)C)(C)C)[C@H]2CC(=O)N([C@@H]2C(=O)OC)C
InChI: InChI=1S/C21H36N2O6/c1-12(2)10-14-17(13-11-15(24)22(8)16(13)18(25)27-9)28-21(6,7)23(14)19(26)29-20(3,4)5/h12-14,16-17H,10-11H2,1-9H3/t13-,14-,16-,17-/m0/s1
SMILES: CCCCC[C@@H](CC[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-17,19,21,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1
SMILES: COC1=CC=C(C=C1)CO[C@@H]2[C@H]3[C@@H]([C@@H]([C@H](CO3)O)N=[N+]=[N-])O[C@H]2C4=CN=C(N=C4OC)OC
InChI: InChI=1S/C21H25N5O7/c1-28-12-6-4-11(5-7-12)9-31-18-16(13-8-23-21(30-3)24-20(13)29-2)33-17-15(25-26-22)14(27)10-32-19(17)18/h4-8,14-19,27H,9-10H2,1-3H3/t14-,15+,16-,17+,18-,19+/m0/s1
SMILES: C[C@@H](C(=O)NC(=O)NC1CCCC1)OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H29N3O6/c1-12(17(25)22-20(28)21-13-6-2-3-7-13)29-16(24)10-11-23-18(26)14-8-4-5-9-15(14)19(23)27/h12-15H,2-11H2,1H3,(H2,21,22,25,28)/t12-,14-,15-/m0/s1
SMILES: CCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C16H18N2O5S2/c1-2-15(19)17-16-18(11-8-25(20,21)9-14(11)24-16)10-3-4-12-13(7-10)23-6-5-22-12/h3-4,7,11,14H,2,5-6,8-9H2,1H3/t11-,14+/m1/s1
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)/C=N/NC(=S)N)OC)O.[99Tc]
InChI: InChI=1S/C31H47N3O8S.Tc/c1-17-26(36)23(39-3)13-25(41-17)42-19-4-9-29(16-33-34-27(32)43)21-5-8-28(2)20(18-12-24(35)40-15-18)7-11-31(28,38)22(21)6-10-30(29,37)14-19;/h12,16-17,19-23,25-26,36-38H,4-11,13-15H2,1-3H3,(H3,32,34,43);/b33-16+;/t17-,19+,20?,21+,22-,23+,25+,26-,28-,29+,30+,31+;/m1./s1/i;1+1
SMILES: C1=CC=C2C(=C1)N=C(S2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C.CN([C@@H]1[C@@H](N2CCC1CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5Cl
InChI: InChI=1S/C27H29ClN2.C12H21N/c1-29(24-15-9-8-14-23(24)28)26-22-16-18-30(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21;1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h2-15,22,25-27H,16-19H2,1H3;9H,3-8,13H2,1-2H3/t26-,27-;/m0./s1
SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
InChI: InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@]2([C@@H](C[C@@H]3[C@]2(OC(O3)(C)C)C(=O)COS(=O)(=O)C)[C@H]4[C@]1([C@]5(C=CC(=O)C=C5[C@H](C4)F)C)F)C
InChI: InChI=1S/C27H34F2O9S/c1-14(30)36-22-12-25(5)16(17-10-19(28)18-9-15(31)7-8-24(18,4)26(17,22)29)11-21-27(25,38-23(2,3)37-21)20(32)13-35-39(6,33)34/h7-9,16-17,19,21-22H,10-13H2,1-6H3/t16-,17-,19-,21+,22-,24-,25-,26-,27+/m0/s1
SMILES: C[C@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)[C@H]3C[C@@H]4CC[C@@H]3C4
InChI: InChI=1S/C18H22N2OS/c1-10-2-5-13-15(9-19)18(22-16(13)6-10)20-17(21)14-8-11-3-4-12(14)7-11/h10-12,14H,2-8H2,1H3,(H,20,21)/t10-,11+,12+,14-/m0/s1
SMILES: C[C@@H](CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)C=C
InChI: InChI=1S/C20H36O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,15-17,21H,1,8-14H2,2-6H3/t15-,16+,17-,19+,20-/m1/s1
SMILES: C/C/1=C/C/C=C(/CC[C@H]2C[C@@H]([C@@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C)\Cl
InChI: InChI=1S/C41H51ClO5Si/c1-30-17-16-24-34(42)25-26-35-27-37(46-39(43)28-36(30)47-48(5,6)40(2,3)4)38(45-35)29-44-41(31-18-10-7-11-19-31,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h7-15,17-24,35-38H,16,25-29H2,1-6H3/b30-17-,34-24-/t35-,36-,37-,38-/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@H]4O)C)CCC#N)O
InChI: InChI=1S/C22H33NO2/c1-20-10-8-18-16(17(20)4-5-19(20)25)7-12-22(9-3-13-23)14-15(24)6-11-21(18,22)2/h8,15-17,19,24-25H,3-7,9-12,14H2,1-2H3/t15-,16-,17-,19-,20-,21+,22+/m0/s1
SMILES: CCOC(=O)CNC(=O)NC1=CC=C(C=C1)[C@H]2O[C@H](C[C@H](O2)C3=CC=C(C=C3)CO)CN4[C@@H]5CCCC[C@@H]5CC[C@@H]4C(=O)NC(C)(C)C
InChI: InChI=1S/C37H52N4O7/c1-5-46-33(43)21-38-36(45)39-28-17-14-27(15-18-28)35-47-29(20-32(48-35)26-12-10-24(23-42)11-13-26)22-41-30-9-7-6-8-25(30)16-19-31(41)34(44)40-37(2,3)4/h10-15,17-18,25,29-32,35,42H,5-9,16,19-23H2,1-4H3,(H,40,44)(H2,38,39,45)/t25-,29-,30-,31-,32+,35+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)NC5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C23H24F3N7O3/c1-32(2)16-8-6-13(7-9-16)21-29-30-31-33(21)18-12-36-19-17(11-35-20(18)19)28-22(34)27-15-5-3-4-14(10-15)23(24,25)26/h3-10,17-20H,11-12H2,1-2H3,(H2,27,28,34)/t17-,18-,19+,20+/m0/s1
SMILES: CC1=CC=CC=C1NC(=O)C2=CC(=CC=C2)N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C23H22N2O3/c1-13-5-2-3-8-18(13)24-21(26)16-6-4-7-17(12-16)25-22(27)19-14-9-10-15(11-14)20(19)23(25)28/h2-8,12,14-15,19-20H,9-11H2,1H3,(H,24,26)/t14-,15-,19-,20-/m0/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)OCC=C)C2=CC=CC3=C2CC4=CC=CC=C43)CCCO
InChI: InChI=1S/C27H30O5/c1-3-15-31-26(29)25-17-24(22(13-8-14-28)27(32-25)30-4-2)21-12-7-11-20-19-10-6-5-9-18(19)16-23(20)21/h3,5-7,9-12,17,22,24,27-28H,1,4,8,13-16H2,2H3/t22-,24+,27+/m0/s1
SMILES: CN(CC1=CC=CC=C1)CC2=CN(N=N2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)C5=CC=C(C=C5)OC
InChI: InChI=1S/C25H29N5O4/c1-29(12-17-6-4-3-5-7-17)13-19-14-30(28-27-19)22-16-34-23-21(15-33-24(22)23)26-25(31)18-8-10-20(32-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/t21-,22-,23+,24+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@H]2C(=CC[C@@H]3[C@]2(C(=O)N(C3=O)NC4=C(C=C(C=N4)C(F)(F)F)Cl)C5=CC=C(C=C5)Cl)C=C
InChI: InChI=1S/C32H26Cl2F3N3O5/c1-4-18-6-12-23-29(42)40(39-28-24(34)15-20(16-38-28)32(35,36)37)30(43)31(23,19-7-9-21(33)10-8-19)22(18)11-5-17-13-25(44-2)27(41)26(14-17)45-3/h4-11,13-16,22-23,41H,1,12H2,2-3H3,(H,38,39)/t22-,23-,31-/m0/s1
SMILES: CN1CN(C2=C1C(=S)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C11H17N5O4S/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10/h4,6-7,10,17-19H,2-3H2,1H3,(H3,12,13,14,21)/t4-,6-,7-,10-/m1/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@@]3([C@@H]([C@@]3(C(=N2)N)C#N)C4=C(C(=CC=C4)Cl)Cl)C#N
InChI: InChI=1S/C16H12Cl2N4O2/c1-8-5-23-16(24-8)15(7-20)12(14(15,6-19)13(21)22-16)9-3-2-4-10(17)11(9)18/h2-4,8,12H,5H2,1H3,(H2,21,22)/t8-,12-,14-,15-,16-/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)CN)OC(=O)OC(C)(C)C)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.Cl
InChI: InChI=1S/C45H56N2O15.ClH/c1-23-27(58-39(54)34(59-40(55)62-41(3,4)5)32(47-30(50)21-46)25-15-11-9-12-16-25)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(51)31(23)42(45,6)7)28(49)19-29-44(35,22-57-29)61-24(2)48;/h9-18,27-29,32-35,37,49,51,56H,19-22,46H2,1-8H3,(H,47,50);1H/t27-,28-,29+,32-,33+,34+,35-,37-,43+,44-,45+;/m0./s1
SMILES: CCOC1=CC=CC=C1[C@H]2[C@]3([C@@]2(C([NH+]=C3N)(OCC)OCC)C#N)C#N
InChI: InChI=1S/C19H22N4O3/c1-4-24-14-10-8-7-9-13(14)15-17(11-20)16(22)23-19(25-5-2,26-6-3)18(15,17)12-21/h7-10,15H,4-6H2,1-3H3,(H2,22,23)/p+1/t15-,17+,18+/m0/s1
SMILES: C[C@]1([C@@](OC(=O)[C@H](O1)[C@@H](C2=CC=C(C=C2)OC)O)(C)OC)OC
InChI: InChI=1S/C16H22O7/c1-15(20-4)16(2,21-5)23-14(18)13(22-15)12(17)10-6-8-11(19-3)9-7-10/h6-9,12-13,17H,1-5H3/t12-,13-,15+,16+/m1/s1
SMILES: CC1(O[C@H]2[C@H]([C@H](C=C([C@H]2O1)Cl)N=[N+]=[N-])O)C
InChI: InChI=1S/C9H12ClN3O3/c1-9(2)15-7-4(10)3-5(12-13-11)6(14)8(7)16-9/h3,5-8,14H,1-2H3/t5-,6-,7+,8-/m0/s1
SMILES: C1=CC=C2[C@H]3[C@H]4C=CC=C[C@H]4[C@H](C2=C1)[C@@H]5[C@H]3C(=O)N(C5=O)C6=NC=CS6
InChI: InChI=1S/C21H16N2O2S/c24-19-17-15-11-5-1-2-6-12(11)16(14-8-4-3-7-13(14)15)18(17)20(25)23(19)21-22-9-10-26-21/h1-12,15-18H/t11-,12+,15-,16-,17-,18+/m1/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C8=CC=CC=C8
InChI: InChI=1S/C37H27Cl2F3N6O6/c1-54-23-11-12-29(49)25(16-23)30-24-13-14-45-34(52)46(22-5-3-2-4-6-22)35(53)48(45)28(24)17-26-32(50)47(33(51)36(26,30)19-7-9-21(38)10-8-19)44-31-27(39)15-20(18-43-31)37(40,41)42/h2-13,15-16,18,26,28,30,49H,14,17H2,1H3,(H,43,44)/t26-,28+,30+,36+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C(=C(S2)N)C#N)C3=CN=CC=C3
InChI: InChI=1S/C17H13N3OS/c18-9-13-14(12-7-4-8-20-10-12)16(22-17(13)19)15(21)11-5-2-1-3-6-11/h1-8,10,14,16H,19H2/t14-,16-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C24H42O21/c25-1-5-9(27)12(30)17(35)22(42-5)39-3-7-10(28)13(31)18(36)23(43-7)40-4-8-11(29)14(32)19(37)24(44-8)45-20-6(2-26)41-21(38)16(34)15(20)33/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NCCSCC3=CC=CO3
InChI: InChI=1S/C18H22N2O4S/c21-16(19-8-11-25-12-13-4-3-10-24-13)7-9-20-17(22)14-5-1-2-6-15(14)18(20)23/h1-4,10,14-15H,5-9,11-12H2,(H,19,21)/t14-,15+
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(O6)CO)Cl)C7=CC=C(C=C7)F)Cl)(O)O
InChI: InChI=1S/C31H24BCl2FN2O8/c33-30-13-22-20(9-10-21-24(22)27(40)36(26(21)39)18-3-1-2-15(12-18)32(43)44)25(23-11-8-19(14-38)45-23)31(30,34)29(42)37(28(30)41)17-6-4-16(35)5-7-17/h1-9,11-12,21-22,24-25,38,43-44H,10,13-14H2/t21-,22+,24-,25+,30+,31-/m0/s1
SMILES: COC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CF)O)O)O)Cl
InChI: InChI=1S/C20H22ClFO5/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,23-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
SMILES: C1C[C@@H]2[C@H]3[C@@H](C(=O)N(C3=O)C4=CC5=CC=CC=C5C=C4)[C@]6([NH+]2C1)C7=C(C=CC(=C7)Cl)NC6=O
InChI: InChI=1S/C26H20ClN3O3/c27-16-8-10-19-18(13-16)26(25(33)28-19)22-21(20-6-3-11-29(20)26)23(31)30(24(22)32)17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,20-22H,3,6,11H2,(H,28,33)/p+1/t20-,21+,22+,26-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI: InChI=1S/C24H30FN3O3/c25-17-7-8-20-21(15-17)31-26-22(20)16-9-13-27(14-10-16)11-3-4-12-28-23(29)18-5-1-2-6-19(18)24(28)30/h7-8,15-16,18-19H,1-6,9-14H2/t18-,19+
SMILES: CC1=CC=C(C=C1)C2=CN([C@H]3[N@+]2(CCC3)C)C4=CC=C(C=C4)Br
InChI: InChI=1S/C20H22BrN2/c1-15-5-7-16(8-6-15)19-14-22(18-11-9-17(21)10-12-18)20-4-3-13-23(19,20)2/h5-12,14,20H,3-4,13H2,1-2H3/q+1/t20-,23-/m0/s1
SMILES: CC(=O)N1[C@@H]([C@H]2CCC3=C(C2=N1)C=CC(=C3)OC)C4=CC=C(C=C4)F
InChI: InChI=1S/C20H19FN2O2/c1-12(24)23-20(13-3-6-15(21)7-4-13)18-9-5-14-11-16(25-2)8-10-17(14)19(18)22-23/h3-4,6-8,10-11,18,20H,5,9H2,1-2H3/t18-,20+/m0/s1
SMILES: CC(C)N(C(C)C)P(O[C@H]1C[C@@H](O[C@@H]1CO[Si](C)(C)C(C)(C)C)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C28H44N7O6PSi/c1-18(2)34(19(3)4)42(40-21-12-10-20(11-13-21)35(36)37)41-22-14-24(33-17-32-25-26(29)30-16-31-27(25)33)39-23(22)15-38-43(8,9)28(5,6)7/h10-13,16-19,22-24H,14-15H2,1-9H3,(H2,29,30,31)/t22-,23+,24+,42?/m0/s1
SMILES: CCC(=O)CC[C@@]1([C@H]2CCC3=COC=C3[C@@]2(CCC1=O)C)C
InChI: InChI=1S/C19H26O3/c1-4-14(20)7-9-19(3)16-6-5-13-11-22-12-15(13)18(16,2)10-8-17(19)21/h11-12,16H,4-10H2,1-3H3/t16-,18-,19+/m0/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC7=CC=C(C=C7)SC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C47H58N2O10S/c1-5-24-56-47-43(49(46(52)53-6-2)29-31-14-20-41-42(25-31)55-30-54-41)28-39(48-57-7-3)37-26-32(12-8-10-22-50)36(13-9-11-23-51)44(45(37)47)38-27-34(17-21-40(38)59-47)58-33-15-18-35(60-4)19-16-33/h5,14-21,25-27,32,36,43-45,50-51H,1,6-13,22-24,28-30H2,2-4H3/t32-,36+,43-,44+,45+,47+/m0/s1
SMILES: C/C=C(/C1=CC(=O)[C@@]23C[C@H]2C(O[C@@]3(C1=O)O)(C)C)\Cl
InChI: InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13+,14+/m0/s1
SMILES: CC(=O)ON1CCC23[C@@H]1[C@@H](N([C@@H]2NC4=C3C=C(C=C4)O)C(=O)OC)CSC(=O)OCC(Cl)(Cl)Cl
InChI: InChI=1S/C20H22Cl3N3O7S/c1-10(27)33-25-6-5-19-12-7-11(28)3-4-13(12)24-16(19)26(17(29)31-2)14(15(19)25)8-34-18(30)32-9-20(21,22)23/h3-4,7,14-16,24,28H,5-6,8-9H2,1-2H3/t14-,15-,16-,19?/m0/s1
SMILES: C[C@H](CCC=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCOC)C)OCOC)C
InChI: InChI=1S/C28H46O5/c1-19(7-6-14-29)23-10-11-24-22-9-8-20-15-21(32-17-30-4)12-13-27(20,2)26(22)25(33-18-31-5)16-28(23,24)3/h8,14,19,21-26H,6-7,9-13,15-18H2,1-5H3/t19-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1
SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.CC1(C2=C(NC(=O)O1)N=CC(=C2)C3=CC(=CC=C3)Cl)C
InChI: InChI=1S/C21H28O2.C15H13ClN2O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2;1-15(2)12-7-10(9-4-3-5-11(16)6-9)8-17-13(12)18-14(19)20-15/h2,13,16-19,23H,3,5-12H2,1H3;3-8H,1-2H3,(H,17,18,19)/t16-,17+,18+,19-,20-,21-;/m0./s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H16ClNO3/c21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(22)24/h1-2,5-12,17-18H,3-4H2/t17-,18-/m0/s1
SMILES: CC(=C)[C@@H]1CCC2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6)C)CO
InChI: InChI=1S/C37H54O3/c1-24(2)26-15-20-37(23-38)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(40-32(39)25-11-9-8-10-12-25)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-31,38H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30?,31+,34-,35+,36+,37?/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H]3[C@@H](CO[C@H](O3)C4=CC=CC=C4)O[C@@H]2OC)OCC5=CC=CC=C5)C(=O)OC)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C44H48O13/c1-28(45)53-40-37(51-26-31-20-12-6-13-21-31)36(50-25-30-18-10-5-11-19-30)38(41(46)47-2)56-44(40)57-39-35(49-24-29-16-8-4-9-17-29)34-33(54-43(39)48-3)27-52-42(55-34)32-22-14-7-15-23-32/h4-23,33-40,42-44H,24-27H2,1-3H3/t33-,34-,35+,36+,37+,38+,39+,40-,42-,43+,44+/m1/s1
SMILES: C1C2=CC=CC=C2COP(=O)(O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3OP4(=O)OCC5=CC=CC=C5CO4)OCC6=CC=CC=C6)O)O)OCC7=CC=CC=C7
InChI: InChI=1S/C36H38O12P2/c37-31-32(38)34(42-20-26-13-5-2-6-14-26)36(48-50(40)45-23-29-17-9-10-18-30(29)24-46-50)35(33(31)41-19-25-11-3-1-4-12-25)47-49(39)43-21-27-15-7-8-16-28(27)22-44-49/h1-18,31-38H,19-24H2/t31-,32+,33-,34-,35+,36+/m0/s1
SMILES: CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)O)O)O
InChI: InChI=1S/C28H52O16/c1-2-3-4-5-6-7-8-9-10-39-26-22(37)19(34)24(15(12-30)41-26)44-28-23(38)20(35)25(16(13-31)42-28)43-27-21(36)18(33)17(32)14(11-29)40-27/h14-38H,2-13H2,1H3/t14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1
SMILES: CC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
InChI: InChI=1S/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3/t18-,19-,20+,21-,23-,24-,25+/m0/s1
SMILES: C[C@@H]1C=C([C@H]2[C@H]([C@@H]1CO[C@H]2C3=CCC[N+](C3)(C)C)C)C
InChI: InChI=1S/C18H30NO/c1-12-9-13(2)17-14(3)16(12)11-20-18(17)15-7-6-8-19(4,5)10-15/h7,9,12,14,16-18H,6,8,10-11H2,1-5H3/q+1/t12-,14+,16-,17+,18+/m1/s1
SMILES: CCOC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)C4([C@H]5[C@@H](C3C(=C4C(=O)OCC)C)C(=O)N(C5=O)C6=CC=CC=C6OCC)C
InChI: InChI=1S/C33H34N2O8/c1-6-41-20-15-11-9-13-18(20)34-28(36)23-22-17(4)25(32(40)43-8-3)33(5,26(23)30(34)38)27-24(22)29(37)35(31(27)39)19-14-10-12-16-21(19)42-7-2/h9-16,22-24,26-27H,6-8H2,1-5H3/t22?,23-,24-,26+,27+,33?/m1/s1
SMILES: CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CC3=CC=CC=C3
InChI: InChI=1S/C24H35NO3/c1-2-3-4-5-6-10-16-28-24(27)22-18-20-14-11-15-21(20)25(22)23(26)17-19-12-8-7-9-13-19/h7-9,12-13,20-22H,2-6,10-11,14-18H2,1H3/t20-,21-,22-/m0/s1
SMILES: CC/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C/C=C\[C@H](C)[C@H]([C@@H](C)/C=C\[C@H](C[C@H]1[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)O)O)OC(=O)N
InChI: InChI=1S/C32H55NO8/c1-9-10-12-21(5)30(41-32(33)39)23(7)28(36)19(3)14-11-13-18(2)27(35)20(4)15-16-25(34)17-26-22(6)29(37)24(8)31(38)40-26/h10-13,15-16,18-30,34-37H,9,14,17H2,1-8H3,(H2,33,39)/b12-10-,13-11-,16-15-/t18-,19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29-,30-/m0/s1
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)SC)O
InChI: InChI=1S/C12H19NO6S/c1-5(14)13-8-9(17)12(20-4)11(19-7(3)16)10(8)18-6(2)15/h8-12,17H,1-4H3,(H,13,14)/t8-,9+,10+,11+,12-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2C/C=C\3/C(COC3=O)O)(C)CO)O
InChI: InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15?,16?,17-,19+,20+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4(CCCCCCC4)C5=CC=C(C=C5)Cl)CNC6=CC(=O)CC[C@]36C
InChI: InChI=1S/C33H45ClN2O2/c1-31-19-15-27-25(21-35-29-20-24(37)14-18-32(27,29)2)26(31)12-13-28(31)30(38)36-33(16-6-4-3-5-7-17-33)22-8-10-23(34)11-9-22/h8-11,20,25-28,35H,3-7,12-19,21H2,1-2H3,(H,36,38)/t25-,26-,27-,28+,31-,32+/m0/s1
SMILES: CC1=CC2=C(C=C1)[C@H]3CNCC[C@H]3[C@@H]2C4=CC=C(C=C4)C=O.Cl
InChI: InChI=1S/C20H21NO.ClH/c1-13-2-7-16-18(10-13)20(17-8-9-21-11-19(16)17)15-5-3-14(12-22)4-6-15;/h2-7,10,12,17,19-21H,8-9,11H2,1H3;1H/t17-,19-,20+;/m1./s1
SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC(CN(C)C)OC(=O)C)C3=CC=C(C=C3)OC.Cl
InChI: InChI=1S/C25H30N2O6S.ClH/c1-16(28)32-20(14-26(3)4)15-27-21-8-6-7-9-22(21)34-24(23(25(27)30)33-17(2)29)18-10-12-19(31-5)13-11-18;/h6-13,20,23-24H,14-15H2,1-5H3;1H/t20?,23-,24+;/m1./s1
SMILES: C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C[123I])O)O)O
InChI: InChI=1S/C9H12IN3O6/c10-3-4-5(14)6(15)7(16)8(19-4)12-2-1-11-9(12)13(17)18/h1-2,4-8,14-16H,3H2/t4-,5+,6+,7-,8-/m1/s1/i10-4
SMILES: CC(C)N1C2=C(C(=O)N(C1=O)C(C)C)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NC)O)O
InChI: InChI=1S/C17H25N5O6/c1-7(2)21-13-9(15(26)22(8(3)4)17(21)27)20(6-19-13)16-11(24)10(23)12(28-16)14(25)18-5/h6-8,10-12,16,23-24H,1-5H3,(H,18,25)/t10-,11+,12-,16+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3SCC#N
InChI: InChI=1S/C20H22N4O4S/c1-13-6-2-4-8-15(13)24-19(27)18(26)23(20(24)28)12-17(25)22-14-7-3-5-9-16(14)29-11-10-21/h3,5,7,9,13,15H,2,4,6,8,11-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)CC(=O)NC3=C(C=CC(=C3)Cl)F
InChI: InChI=1S/C17H22ClFN2O/c18-14-5-6-15(19)16(9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,20,22)/t12-,13-/m0/s1
SMILES: C1C=C[C@H]2[C@@H]1C[C@@H]2NCC(=O)NC3=CC(=C(C=C3)F)F
InChI: InChI=1S/C15H16F2N2O/c16-12-5-4-10(7-13(12)17)19-15(20)8-18-14-6-9-2-1-3-11(9)14/h1,3-5,7,9,11,14,18H,2,6,8H2,(H,19,20)/t9-,11-,14-/m0/s1
SMILES: CC(C)C(C)(C)[Si](C)(C)OCCCC1=C(C=C(C=C1)F)C([C@H]2[C@H]3CC[C@H]([C@H]2COC(=O)C)O3)OC(=S)N4C=CN=C4
InChI: InChI=1S/C31H45FN2O5SSi/c1-20(2)31(4,5)41(6,7)37-16-8-9-22-10-11-23(32)17-24(22)29(39-30(40)34-15-14-33-19-34)28-25(18-36-21(3)35)26-12-13-27(28)38-26/h10-11,14-15,17,19-20,25-29H,8-9,12-13,16,18H2,1-7H3/t25-,26-,27-,28-,29?/m1/s1