EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC=C(C=C6)O)C(=O)N(C5=O)C7=CC=C(C=C7)C=CC8=C(C=CC(=C8)OC)OC)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C49H41Cl2N3O8/c1-60-34-17-10-30(11-18-34)49-39(46(57)54(48(49)59)52-41-22-12-31(50)25-40(41)51)26-38-36(44(49)28-8-15-33(55)16-9-28)20-21-37-43(38)47(58)53(45(37)56)32-13-5-27(6-14-32)4-7-29-24-35(61-2)19-23-42(29)62-3/h4-20,22-25,37-39,43-44,52,55H,21,26H2,1-3H3/t37-,38+,39-,43-,44-,49+/m0/s1
SMILES: C[C@H]1C[C@H]([C@@H]([C@]2(O1)[C@@H]([C@@H](C[C@@H](O2)CCOCC3=CC=CC=C3)OC(=O)C)C)C)O
InChI: InChI=1S/C23H34O6/c1-15-12-21(25)16(2)23(28-15)17(3)22(27-18(4)24)13-20(29-23)10-11-26-14-19-8-6-5-7-9-19/h5-9,15-17,20-22,25H,10-14H2,1-4H3/t15-,16-,17+,20-,21+,22+,23+/m0/s1
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NCCN(C)C
InChI: InChI=1S/C32H45N5O7S2/c1-21(2)18-37(46(40,41)23-10-11-25-29(17-23)45-31(34-25)33-13-14-36(3)4)19-27(38)26(16-22-8-6-5-7-9-22)35-32(39)44-28-20-43-30-24(28)12-15-42-30/h5-11,17,21,24,26-28,30,38H,12-16,18-20H2,1-4H3,(H,33,34)(H,35,39)/t24-,26-,27+,28-,30+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10+,11-,12-,14+/m1/s1
SMILES: C[C@@H]1C=CN(C=C1C2N([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)C(=O)C
InChI: InChI=1S/C25H29N3O/c1-18-15-16-28(19(2)29)17-22(18)25-26(3)23(20-11-7-5-8-12-20)24(27(25)4)21-13-9-6-10-14-21/h5-18,23-25H,1-4H3/t18-,23+,24+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC34CC5CC(C3)CC(C5)C4)C(=O)N[C@H](C)C6=CC=CC=C6)O)C7=C(C=C(C[C@H](CC1)O)C=C7)C(=O)C8=CC=C(C=C8)OC)C
InChI: InChI=1S/C50H64N2O5/c1-33-9-8-21-48(3)45(43-19-13-35(26-41(53)16-12-33)27-44(43)46(54)40-14-17-42(57-4)18-15-40)20-22-50(48,56)32-52(47(55)51-34(2)39-10-6-5-7-11-39)31-49-28-36-23-37(29-49)25-38(24-36)30-49/h5-7,9-11,13-15,17-19,27,34,36-38,41,45,53,56H,8,12,16,20-26,28-32H2,1-4H3,(H,51,55)/t34-,36?,37?,38?,41+,45+,48+,49?,50-/m1/s1
SMILES: CC1(CC([C@@]2([C@H]1C2)C(C)(C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3/t7-,8+,9?,10-,11+,12-,13+,15?,16-/m1/s1
SMILES: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1[O-])C3=CC(=CC=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC
InChI: InChI=1S/C40H55N3O4S/c1-5-7-18-40(19-8-6-2)30-48(45,46)37-17-16-34(41(3)4)27-36(37)38(39(40)44)33-10-9-11-35(26-33)47-29-32-14-12-31(13-15-32)28-43-23-20-42(21-24-43)22-25-43/h9-17,26-27,38-39H,5-8,18-25,28-30H2,1-4H3/t38-,39-/m1/s1
SMILES: CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C23H30N2O5/c1-13(2)16-11-7-8-14(3)20(16)24-19(26)12-30-23(29)15(4)25-21(27)17-9-5-6-10-18(17)22(25)28/h7-8,11,13,15,17-18H,5-6,9-10,12H2,1-4H3,(H,24,26)/t15-,17-,18-/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN=[N+]=[N-])OCC5=CC=CC=C5)OCC6=CC=CC=C6)N=[N+]=[N-])OCC7=CC=CC=C7
InChI: InChI=1S/C46H48N6O7S/c1-32-22-24-37(25-23-32)60-46-44(56-30-36-20-12-5-13-21-36)42(39(58-46)31-53-27-33-14-6-2-7-15-33)59-45-40(50-52-48)43(55-29-35-18-10-4-11-19-35)41(38(57-45)26-49-51-47)54-28-34-16-8-3-9-17-34/h2-25,38-46H,26-31H2,1H3/t38-,39+,40+,41+,42+,43+,44+,45+,46-/m0/s1
SMILES: COC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@H](CCCC2)OC(=O)/C=C/C3=CC(=C(C=C3)OC(=O)OC)OC(=O)OC)OC(=O)OC
InChI: InChI=1S/C32H32O16/c1-39-29(35)45-23-13-9-19(17-25(23)47-31(37)41-3)11-15-27(33)43-21-7-5-6-8-22(21)44-28(34)16-12-20-10-14-24(46-30(36)40-2)26(18-20)48-32(38)42-4/h9-18,21-22H,5-8H2,1-4H3/b15-11+,16-12+/t21-,22+
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5Br)Br)O)OC)C(=O)N(C4=O)CCCC(=O)O
InChI: InChI=1S/C28H25Br2NO8/c1-11-8-17(32)22-16(25(11)35)9-14-12(20(22)15-10-18(39-2)26(36)24(30)23(15)29)5-6-13-21(14)28(38)31(27(13)37)7-3-4-19(33)34/h5,8,10,13-14,20-21,36H,3-4,6-7,9H2,1-2H3,(H,33,34)/t13-,14+,20+,21-/m0/s1
SMILES: CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@H](C)/C=C/C(C)C)C)C(=O)OC
InChI: InChI=1S/C18H32O3/c1-7-15(18(19)20-6)16-11-10-14(5)17(21-16)13(4)9-8-12(2)3/h8-9,12-17H,7,10-11H2,1-6H3/b9-8+/t13-,14+,15-,16-,17+/m1/s1
SMILES: COCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCCC4=CN(C5=CC=CC=C54)CC6=CC=C(C=C6)Cl)O)O
InChI: InChI=1S/C30H32ClN7O5/c1-42-13-12-33-29(41)26-24(39)25(40)30(43-26)38-17-36-23-27(34-16-35-28(23)38)32-11-10-19-15-37(22-5-3-2-4-21(19)22)14-18-6-8-20(31)9-7-18/h2-9,15-17,24-26,30,39-40H,10-14H2,1H3,(H,33,41)(H,32,34,35)/t24-,25+,26-,30+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)OCC(=O)NC3=CC(=CC=C3)I
InChI: InChI=1S/C17H20INO3/c18-14-2-1-3-15(9-14)19-16(20)10-22-17(21)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2,(H,19,20)/t11-,12+,13-/m0/s1
SMILES: C1=CC=C(C=C1)COC(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)CO
InChI: InChI=1S/C12H14N2O7S/c15-6-9-10(11(16)14(9)22(18,19)20)13-12(17)21-7-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,18,19,20)/t9-,10+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2[C@@]3([C@@](CC(O3)O)([C@@H](N2C1=O)C(=O)OCC4=CC=CC=C4)SC5=CC=CC=C5)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C31H41NO6SSi/c1-20(38-40(6,7)29(2,3)4)24-25-30(5)31(18-23(33)37-30,39-22-16-12-9-13-17-22)26(32(25)27(24)34)28(35)36-19-21-14-10-8-11-15-21/h8-17,20,23-26,33H,18-19H2,1-7H3/t20-,23?,24-,25+,26+,30-,31-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NC(=NC3=C2C(=C(S3)C)C)C
InChI: InChI=1S/C19H27N3OS2/c1-10-8-6-7-9-15(10)22-17(23)13(4)25-19-16-11(2)12(3)24-18(16)20-14(5)21-19/h10,13,15H,6-9H2,1-5H3,(H,22,23)/t10-,13+,15-/m0/s1
SMILES: C[C@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)OCCC3CC3)C(=O)COCC4=CC=CC=C4)C)O
InChI: InChI=1S/C28H37NO5/c1-20(30)28(2)19-29(27(31)18-33-17-22-7-5-4-6-8-22)16-24(28)23-11-12-25(32-3)26(15-23)34-14-13-21-9-10-21/h4-8,11-12,15,20-21,24,30H,9-10,13-14,16-19H2,1-3H3/t20-,24+,28+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2CN([C@@H]([C@H]2CC(=O)OC)C(=O)OC)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C23H25NO6/c1-28-17-11-9-15(10-12-17)19-14-24(22(26)16-7-5-4-6-8-16)21(23(27)30-3)18(19)13-20(25)29-2/h4-12,18-19,21H,13-14H2,1-3H3/t18-,19-,21-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C20H27NO3/c1-14-8-7-11-18(15(14)2)21-20(23)16(3)24-19(22)13-12-17-9-5-4-6-10-17/h4-6,9-10,12-16,18H,7-8,11H2,1-3H3,(H,21,23)/b13-12+/t14-,15-,16-,18+/m1/s1
SMILES: COC1=CC(=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C(=O)OC)Br
InChI: InChI=1S/C29H22BrCl2FN2O8/c1-42-19-10-12(30)9-17(22(19)36)21-15-7-8-16-20(24(38)35(23(16)37)27(41)43-2)18(15)11-28(31)25(39)34(26(40)29(21,28)32)14-5-3-13(33)4-6-14/h3-7,9-10,16,18,20-21,36H,8,11H2,1-2H3/t16-,18+,20-,21+,28+,29-/m0/s1
SMILES: C1[C@@H]2[C@@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@@]4([NH2+]1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C20H17N3O3/c24-17-13-10-21-20(14-8-4-5-9-15(14)22-19(20)26)16(13)18(25)23(17)11-12-6-2-1-3-7-12/h1-9,13,16,21H,10-11H2,(H,22,26)/p+1/t13-,16+,20+/m1/s1
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(CC(=O)C4=O)C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)O
InChI: InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1,3-7,21-22,28-33,35-37,39H,2,8-9H2/t21?,22-,28?,29-/m1/s1
SMILES: CC(=CCN=C(NCCC[C@H]1[C@@H]2CCN([C@@H]2C3=C(N1)C=CC(=C3)C(=O)OC/C(=C/CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)/C)C(=NCC=C(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C53H84N10O10/c1-33(2)22-27-55-43(59-46(65)70-50(6,7)8)54-26-18-19-39-37-25-30-63(45(57-28-23-34(3)4)62-49(68)73-53(15,16)17)41(37)38-31-36(20-21-40(38)58-39)42(64)69-32-35(5)24-29-56-44(60-47(66)71-51(9,10)11)61-48(67)72-52(12,13)14/h20-24,31,37,39,41,58H,18-19,25-30,32H2,1-17H3,(H,57,62,68)(H2,54,55,59,65)(H2,56,60,61,66,67)/b35-24+/t37-,39-,41-/m0/s1
SMILES: COC1=CC=C(C=C1)C[C@@]2([C@@H]3[C@@H](CC4=C3C=C(N4CCSCCO)C(=O)N5CCCC5)CN2C(=O)C6=CC=CC=C6)C(=O)OC
InChI: InChI=1S/C35H41N3O6S/c1-43-27-12-10-24(11-13-27)22-35(34(42)44-2)31-26(23-38(35)32(40)25-8-4-3-5-9-25)20-29-28(31)21-30(33(41)36-14-6-7-15-36)37(29)16-18-45-19-17-39/h3-5,8-13,21,26,31,39H,6-7,14-20,22-23H2,1-2H3/t26-,31+,35+/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)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN(C)[C@H](C)C6=CC7=CC=CC=C7C=C6
InChI: InChI=1S/C44H45N3O7/c1-28-39(25-46(3)29(2)35-18-17-32-11-7-8-12-36(32)23-35)53-43(54-41(28)33-15-13-30(26-48)14-16-33)34-19-21-37(22-20-34)47-40(49)24-38(42(47)50)45-44(51)52-27-31-9-5-4-6-10-31/h4-23,28-29,38-39,41,43,48H,24-27H2,1-3H3,(H,45,51)/t28-,29-,38?,39+,41+,43+/m1/s1
SMILES: CC(C)(C)C(=O)OCC[C@@H]1[C@@H](C[C@@H]([C@@H](O1)CC=O)Cl)Br
InChI: InChI=1S/C14H22BrClO4/c1-14(2,3)13(18)19-7-5-11-9(15)8-10(16)12(20-11)4-6-17/h6,9-12H,4-5,7-8H2,1-3H3/t9-,10+,11-,12+/m1/s1
SMILES: CC[C@H]1CCCCN1C2=CC(=C(C=C2)C#N)C(F)(F)F.C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5
InChI: InChI=1S/C28H31NO2.C15H17F3N2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;1-2-12-5-3-4-8-20(12)13-7-6-11(10-19)14(9-13)15(16,17)18/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;6-7,9,12H,2-5,8H2,1H3/t26-,28+;12-/m10/s1
SMILES: C[C@@H]([C@H]1C[C@@H]2CC[C@H]1C2)NC(=O)C3=CC=[N+](C=C3)C
InChI: InChI=1S/C16H22N2O/c1-11(15-10-12-3-4-14(15)9-12)17-16(19)13-5-7-18(2)8-6-13/h5-8,11-12,14-15H,3-4,9-10H2,1-2H3/p+1/t11-,12+,14-,15+/m0/s1
SMILES: CCOC(=O)C1=C(O[C@@]([C@H]1C2=CC=CC=C2[N+](=O)[O-])(C(=O)OC)O)C
InChI: InChI=1S/C16H17NO8/c1-4-24-14(18)12-9(2)25-16(20,15(19)23-3)13(12)10-7-5-6-8-11(10)17(21)22/h5-8,13,20H,4H2,1-3H3/t13-,16-/m0/s1
SMILES: CONC1=C2C(=NC(=[15N]1)[15NH2])N([13CH]=[15N]2)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI: InChI=1S/C11H16N6O4/c1-20-16-9-8-10(15-11(12)14-9)17(4-13-8)7-2-5(19)6(3-18)21-7/h4-7,18-19H,2-3H2,1H3,(H3,12,14,15,16)/t5-,6+,7+/m0/s1/i4+1,12+1,13+1,14+1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CNC(=O)C5=CC=CC=C5)CN6C=NC7=CC=CC=C76
InChI: InChI=1S/C40H37N3O4/c1-27-37(24-43-26-42-35-12-5-6-13-36(35)43)46-40(47-38(27)31-16-14-28(25-44)15-17-31)33-20-18-30(19-21-33)34-11-7-8-29(22-34)23-41-39(45)32-9-3-2-4-10-32/h2-22,26-27,37-38,40,44H,23-25H2,1H3,(H,41,45)/t27-,37+,38+,40+/m0/s1
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)CC4=CC=CC=C4)C(=O)NCC(CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O)C
InChI: InChI=1S/C45H71N9O7S2/c1-44(2,3)53-39(58)32-22-28-15-9-10-16-29(28)24-54(32)25-30(55)23-48-41(60)38-45(4,5)63-42(52-38)37(50-35(57)21-27-13-7-6-8-14-27)40(59)47-20-19-46-34(56)18-12-11-17-33-36-31(26-62-33)49-43(61)51-36/h6-8,13-14,28-33,36-38,42,52,55H,9-12,15-26H2,1-5H3,(H,46,56)(H,47,59)(H,48,60)(H,50,57)(H,53,58)(H2,49,51,61)/t28-,29+,30?,31-,32-,33-,36-,37+,38-,42+/m0/s1
SMILES: CC(C)([C@H]1[C@@H](OC2(O1)CC[C@@H]3C2=C(C(=O)C34CC4)C5=CC=CC=C5)C(C)(C)OC)OC
InChI: InChI=1S/C26H34O5/c1-23(2,28-5)21-22(24(3,4)29-6)31-26(30-21)13-12-17-19(26)18(16-10-8-7-9-11-16)20(27)25(17)14-15-25/h7-11,17,21-22H,12-15H2,1-6H3/t17-,21-,22-/m1/s1
SMILES: CC1=CC(=NC=C1NC(=O)C(=O)N[C@H]2CC[C@@H](C[C@H]2NC(=O)C3=NC4=C(S3)CN(CC4)C)C(=O)N(C)C)Cl
InChI: InChI=1S/C25H32ClN7O4S/c1-13-9-20(26)27-11-18(13)30-22(35)21(34)28-15-6-5-14(25(37)32(2)3)10-17(15)29-23(36)24-31-16-7-8-33(4)12-19(16)38-24/h9,11,14-15,17H,5-8,10,12H2,1-4H3,(H,28,34)(H,29,36)(H,30,35)/t14-,15-,17+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C=CC5=CC(=C(C(=C5)OC)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)I)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C37H31ClFIN2O7/c1-37-25(12-4-18-14-29(48-2)32(43)30(15-18)49-3)22-10-11-23-31(35(46)41(33(23)44)20-7-5-19(40)6-8-20)24(22)17-26(37)34(45)42(36(37)47)21-9-13-28(39)27(38)16-21/h4-10,12-16,23-26,31,43H,11,17H2,1-3H3/t23-,24+,25-,26-,31-,37-/m0/s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC(=C(C=C2)F)Cl)C(=O)O
InChI: InChI=1S/C14H15ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
SMILES: C[C@@]12[C@@H](CCC1O[Si](C)(C)C(C)(C)C)CC(=O)CC(CC2=O)(C)C
InChI: InChI=1S/C20H36O3Si/c1-18(2,3)24(7,8)23-17-10-9-14-11-15(21)12-19(4,5)13-16(22)20(14,17)6/h14,17H,9-13H2,1-8H3/t14-,17?,20-/m0/s1
SMILES: COC(=O)C(C[C@@H]1C[C@H]2[C@@H](N1C(=O)OC)N(C3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4)SC5=CC=CC=N5
InChI: InChI=1S/C27H27N3O6S2/c1-35-26(31)23(37-24-14-8-9-15-28-24)17-18-16-21-20-12-6-7-13-22(20)30(25(21)29(18)27(32)36-2)38(33,34)19-10-4-3-5-11-19/h3-15,18,21,23,25H,16-17H2,1-2H3/t18-,21+,23?,25-/m0/s1
SMILES: CN1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H16FN5/c1-25-7-6-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-2-4-13(20)5-3-12/h2-6,16-17H,7,9,24H2,1H3/t16-,17+/m1/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](CCN3C(=O)C4CC4)NC2=O
InChI: InChI=1S/C17H19N3O3/c1-10-2-6-12(7-3-10)20-16(22)14-13(18-17(20)23)8-9-19(14)15(21)11-4-5-11/h2-3,6-7,11,13-14H,4-5,8-9H2,1H3,(H,18,23)/t13-,14+/m1/s1
SMILES: C[C@]12C=C[C@](O1)([C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)C
InChI: InChI=1S/C17H15NO5/c1-16-7-8-17(2,23-16)12-11(16)13(19)18(14(12)20)10-5-3-9(4-6-10)15(21)22/h3-8,11-12H,1-2H3,(H,21,22)/t11-,12-,16-,17+/m1/s1
SMILES: CC(C1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)OC(C)OC(=O)OC4CCCCC4)OC)O
InChI: InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12?,13?,15-,16-,17?,19+/m0/s1
SMILES: C[C@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3[C@@H](CC4=CC=CC=C43)COC)O)C(OC)OC
InChI: InChI=1S/C23H28N2O7/c1-23(22(30-3)31-4)21(26)20(17-12-15(25(27)28)9-10-19(17)32-23)24-16(13-29-2)11-14-7-5-6-8-18(14)24/h5-10,12,16,20-22,26H,11,13H2,1-4H3/t16-,20-,21+,23-/m0/s1
SMILES: CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CC[C@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H25N3O3/c1-19(2)17-8-7-15(21(23)24)11-16(17)18(22)20-10-9-13-5-3-4-6-14(13)12-20/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3/t13-,14-/m1/s1
SMILES: CC(C)C(=O)NC1=N[C@@H]2[C@H](C(=O)N1)N=CN2[C@@H]3C[C@H]([C@H](O3)CO)O
InChI: InChI=1S/C14H21N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-11,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8-,9+,10-,11+/m1/s1
SMILES: C[C@H]1CCC(=C[C@H]1CC(=O)N(C)C)C[C@H](CC(C)O)OCC2=CC=CC=C2
InChI: InChI=1S/C23H35NO3/c1-17-10-11-20(13-21(17)15-23(26)24(3)4)14-22(12-18(2)25)27-16-19-8-6-5-7-9-19/h5-9,13,17-18,21-22,25H,10-12,14-16H2,1-4H3/t17-,18?,21-,22-/m0/s1
SMILES: CCCCN1[C@@H]([C@@H](CCC1=O)C(=O)OCC(=O)NC)C2=CC=C(C=C2)OC
InChI: InChI=1S/C20H28N2O5/c1-4-5-12-22-18(24)11-10-16(20(25)27-13-17(23)21-2)19(22)14-6-8-15(26-3)9-7-14/h6-9,16,19H,4-5,10-13H2,1-3H3,(H,21,23)/t16-,19-/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C23H24N2O5/c1-29-16-11-12-20(30-2)19(13-16)24-21(26)14-7-9-15(10-8-14)25-22(27)17-5-3-4-6-18(17)23(25)28/h7-13,17-18H,3-6H2,1-2H3,(H,24,26)/t17-,18-/m0/s1
SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.C1=C(C=C2C(=C1F)N=C(S2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Cl
InChI: InChI=1S/C12H14ClFNO13P3S.3C6H15N/c13-4-1-5(14)8-7(2-4)32-12(15-8)11-10(17)9(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20;3*1-4-7(5-2)6-3/h1-2,6,9-11,16-17H,3H2,(H,21,22)(H,23,24)(H2,18,19,20);3*4-6H2,1-3H3/t6-,9-,10-,11-;;;/m1.../s1
SMILES: CCOC(=O)[C@@H]1CN([C@H](C[C@H]1C2=CC=CC=C2)C3=CC=CC=C3)N=O
InChI: InChI=1S/C20H22N2O3/c1-2-25-20(23)18-14-22(21-24)19(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18+,19+/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)O[C@@H]([C@H](C3(F)F)OCCOC)C4=CC=CC=C4)C
InChI: InChI=1S/C21H22F2N2O3/c1-13-14(2)25-10-9-16-18(20(25)24-13)28-17(15-7-5-4-6-8-15)19(21(16,22)23)27-12-11-26-3/h4-10,17,19H,11-12H2,1-3H3/t17-,19-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C4=CC=CC=C42)C(=C5C6=CC=CC=C6C(=O)C=C5O3)C7=CC=CC=C7)O)O)O
InChI: InChI=1S/C33H26O8/c1-38-32-30(36)29(35)31(37)33(41-32)40-23-16-25-28(21-14-8-6-12-19(21)23)26(17-9-3-2-4-10-17)27-20-13-7-5-11-18(20)22(34)15-24(27)39-25/h2-16,29-33,35-37H,1H3/t29-,30+,31+,32-,33+/m0/s1
SMILES: C[C@H]1CC2=C(C=CC(=C2)Cl)N3[C@@H]1[C@@H](C(=O)CC3)C
InChI: InChI=1S/C15H18ClNO/c1-9-7-11-8-12(16)3-4-13(11)17-6-5-14(18)10(2)15(9)17/h3-4,8-10,15H,5-7H2,1-2H3/t9-,10+,15-/m0/s1
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)COC(=O)C5=CC=C(C=C5)O)O)O)O)O
InChI: InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23-,24+,28-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CN)CN(C)[C@H](C)[C@H](C5=CC=CC=C5)O
InChI: InChI=1S/C36H42N2O4/c1-24-33(22-38(3)25(2)34(40)29-9-5-4-6-10-29)41-36(42-35(24)30-14-12-26(23-39)13-15-30)31-18-16-28(17-19-31)32-11-7-8-27(20-32)21-37/h4-20,24-25,33-36,39-40H,21-23,37H2,1-3H3/t24-,25+,33+,34+,35+,36+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C19H22N2O5/c1-12-4-2-3-7-19(12)17(23)21(18(24)20-19)11-14(22)13-5-6-15-16(10-13)26-9-8-25-15/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,24)/t12-,19+/m1/s1
SMILES: CC1=CC2=C3C(=C1)[C@@H]4[C@H](C[C@@H]([C@@H]4Cl)SC5=CC=CC=C5[N+](=O)[O-])[C@@H](N3C[C@@H]6[C@@H]2C=CC6)C(=O)O
InChI: InChI=1S/C26H25ClN2O4S/c1-13-9-16-15-6-4-5-14(15)12-28-24(16)17(10-13)22-18(25(28)26(30)31)11-21(23(22)27)34-20-8-3-2-7-19(20)29(32)33/h2-4,6-10,14-15,18,21-23,25H,5,11-12H2,1H3,(H,30,31)/t14-,15+,18+,21+,22-,23+,25-/m1/s1
SMILES: C[C@@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O)N)OC
InChI: InChI=1S/C25H32N6O9S/c1-15(37-2)21(26)25(34)29-41(35,36)38-14-20-23(33)22(32)19(40-20)12-13-31-28-24(27-30-31)16-8-10-18(11-9-16)39-17-6-4-3-5-7-17/h3-11,15,19-23,32-33H,12-14,26H2,1-2H3,(H,29,34)/t15-,19-,20+,21-,22-,23+/m0/s1
SMILES: C1C=C(C[C@@H]2[C@@H]1C(=O)N(C2=O)CN(CC3=CC=CO3)CN4C(=O)[C@H]5CC=C(C[C@@H]5C4=O)Cl)Cl
InChI: InChI=1S/C23H23Cl2N3O5/c24-13-3-5-16-18(8-13)22(31)27(20(16)29)11-26(10-15-2-1-7-33-15)12-28-21(30)17-6-4-14(25)9-19(17)23(28)32/h1-4,7,16-19H,5-6,8-12H2/t16-,17+,18-,19+
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC7=CC=CC=C76)O)C)C8=CC(=C(C=C8)F)Cl
InChI: InChI=1S/C39H32ClFN2O5/c1-3-20-8-11-22(12-9-20)42-35(45)26-15-14-25-27(32(26)37(42)47)19-28-36(46)43(23-13-16-30(41)29(40)18-23)38(48)39(28,2)34(25)33-24-7-5-4-6-21(24)10-17-31(33)44/h4-14,16-18,26-28,32,34,44H,3,15,19H2,1-2H3/t26-,27+,28-,32-,34+,39+/m0/s1
SMILES: CC[Si](CC)(CC)OCC1=C2C=CC(=C(C2=CC(=C1Cl)OC)C(=O)O[C@H]3C[C@@H]4[C@@H](C#C[C@@H]5[C@@](O5)(C#CC4=C3)[C@H]6COC(O6)(C)C)OC(=O)CCl)O
InChI: InChI=1S/C38H42Cl2O10Si/c1-7-51(8-2,9-3)46-20-27-24-10-11-28(41)34(26(24)18-30(44-6)35(27)40)36(43)47-23-16-22-14-15-38(32-21-45-37(4,5)49-32)31(50-38)13-12-29(25(22)17-23)48-33(42)19-39/h10-11,16,18,23,25,29,31-32,41H,7-9,17,19-21H2,1-6H3/t23-,25+,29-,31-,32-,38+/m1/s1
SMILES: CCSC1=CC(=O)O[C@]12C[C@H]([C@@H](C[C@H]2C=O)C(=O)OC)C
InChI: InChI=1S/C15H20O5S/c1-4-21-12-6-13(17)20-15(12)7-9(2)11(14(18)19-3)5-10(15)8-16/h6,8-11H,4-5,7H2,1-3H3/t9-,10+,11-,15+/m1/s1
SMILES: C1C[C@@H](N(C1)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=CCO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC(O3)(C6CC6)C7CC7)C(=O)NCCO
InChI: InChI=1S/C37H48N2O13/c40-15-13-38-33(45)25-4-1-14-39(25)34(46)22-17-26(32-27(18-22)51-37(52-32,23-9-10-23)24-11-12-24)49-35(47)21-7-5-20(6-8-21)3-2-16-48-36-31(44)30(43)29(42)28(19-41)50-36/h2-3,5-8,18,23-32,36,40-44H,1,4,9-17,19H2,(H,38,45)/t25-,26-,27-,28-,29+,30+,31-,32+,36+/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CCC(=O)C4
InChI: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18-/m1/s1
SMILES: CCCO[C@H]1[C@@H]([C@H]2[C@H](O1)COCCCCOC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O2)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C18H35O19P3/c1-2-5-31-18-16(37-40(26,27)28)13-10(33-18)8-29-6-3-4-7-30-9-11-14(35-38(20,21)22)15(36-39(23,24)25)12(19)17(32-11)34-13/h10-19H,2-9H2,1H3,(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)/t10-,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
SMILES: CC1=CC=C(C=C1)NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C18H20N2O3/c1-10-2-6-13(7-3-10)19-14(21)9-20-17(22)15-11-4-5-12(8-11)16(15)18(20)23/h2-3,6-7,11-12,15-16H,4-5,8-9H2,1H3,(H,19,21)/t11-,12+,15-,16+
SMILES: CC1=CC(=CC(=C1)N2C(=O)[C@H]3[C@@H](C=C[C@@H]([C@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C28H25NO2/c1-18-15-19(2)17-22(16-18)29-27(30)25-23(20-9-5-3-6-10-20)13-14-24(26(25)28(29)31)21-11-7-4-8-12-21/h3-17,23-26H,1-2H3/t23-,24+,25-,26+
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C42H46N4O7/c1-29-37(26-45-22-20-44(21-23-45)25-30-8-4-2-5-9-30)52-41(53-39(29)33-14-12-31(27-47)13-15-33)34-16-18-35(19-17-34)46-38(48)24-36(40(46)49)43-42(50)51-28-32-10-6-3-7-11-32/h2-19,29,36-37,39,41,47H,20-28H2,1H3,(H,43,50)/t29-,36?,37+,39+,41+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H](CC(O1)SC2=CC=CC=C2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H20O5S/c1-10-16(21-12(3)18)14(20-11(2)17)9-15(19-10)22-13-7-5-4-6-8-13/h4-8,10,14-16H,9H2,1-3H3/t10-,14-,15?,16-/m0/s1
SMILES: C[C@@H]1CCC=C2[C@]1([C@@H]([C@H]3[C@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=CC=C5C)O)C
InChI: InChI=1S/C26H36N2O3/c1-17-7-4-5-10-21(17)28-13-11-27(12-14-28)16-20-23-22(31-25(20)30)15-19-9-6-8-18(2)26(19,3)24(23)29/h4-5,7,9-10,18,20,22-24,29H,6,8,11-16H2,1-3H3/t18-,20+,22+,23-,24-,26+/m1/s1
SMILES: C1[C@@H]([C@H]2CO[C@H](C1=O)O2)N3C(=S)N(C(=N3)N4C=CC=N4)N
InChI: InChI=1S/C11H12N6O3S/c12-16-10(15-3-1-2-13-15)14-17(11(16)21)6-4-7(18)9-19-5-8(6)20-9/h1-3,6,8-9H,4-5,12H2/t6-,8+,9-/m0/s1
SMILES: CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H]3C(=C(OC(=C3C(=O)OC)N)C4=CC=CC=C4)C#N)OCC5=CC=CC=C5)C
InChI: InChI=1S/C28H28N2O7/c1-28(2)36-24-23(33-15-16-10-6-4-7-11-16)22(35-27(24)37-28)19-18(14-29)21(17-12-8-5-9-13-17)34-25(30)20(19)26(31)32-3/h4-13,19,22-24,27H,15,30H2,1-3H3/t19-,22?,23-,24+,27+/m0/s1
SMILES: CC(=CCC/C(=C\CN1C[C@]23C=C[C@H](O2)[C@@H]([C@@H]3C1=O)C(=O)[O-])/C)C
InChI: InChI=1S/C19H25NO4/c1-12(2)5-4-6-13(3)8-10-20-11-19-9-7-14(24-19)15(18(22)23)16(19)17(20)21/h5,7-9,14-16H,4,6,10-11H2,1-3H3,(H,22,23)/p-1/b13-8-/t14-,15-,16+,19-/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3O)OCCCOC)C4=CC=CC=C4)C
InChI: InChI=1S/C22H27N3O3/c1-14-15(2)25-11-10-17-19(22(25)23-14)24-18(16-8-5-4-6-9-16)21(20(17)26)28-13-7-12-27-3/h4-6,8-11,18,20-21,24,26H,7,12-13H2,1-3H3/t18-,20-,21-/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)F)C4(N1)C(=O)C5=CC=CC=C5C4=O
InChI: InChI=1S/C23H19FN2O4/c1-11(2)18-16-17(22(30)26(21(16)29)13-9-7-12(24)8-10-13)23(25-18)19(27)14-5-3-4-6-15(14)20(23)28/h3-11,16-18,25H,1-2H3/t16-,17-,18-/m0/s1
SMILES: C1=CC=C(C=C1)C(=C2[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)C5=CC=CC6=C5N=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C31H22N2O2/c34-30-27-22-16-17-23(26(22)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28(27)31(35)33(30)24-15-7-13-21-14-8-18-32-29(21)24/h1-18,22-23,27-28H/t22-,23+,27-,28+
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4C[C@]5(C[C@@H]4CC(C5)(C)C)C)C
InChI: InChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h9,16-19,21H,6-8,10-15H2,1-5H3/t16-,17-,18+,19+,21+,24-,25+/m0/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3[C@@H]([C@H](C3=O)OC4=CC=CC=C4)C5=CC=CS5
InChI: InChI=1S/C21H17NO4S/c23-21-20(26-15-5-2-1-3-6-15)19(18-7-4-10-27-18)22(21)12-14-8-9-16-17(11-14)25-13-24-16/h1-11,19-20H,12-13H2/t19-,20-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]2[C@H]([C@H]([C@H](O[C@H]2[C@H](CO)O)NC3=NC=NC4=C3NC=N4)O)O
InChI: InChI=1S/C37H57N7O10S/c1-25-16-18-26(19-17-25)55(51,52)53-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-28(47)38-21-29(48)43-30-32(49)33(50)37(54-34(30)27(46)22-45)44-36-31-35(40-23-39-31)41-24-42-36/h16-19,23-24,27,30,32-34,37,45-46,49-50H,2-15,20-22H2,1H3,(H,38,47)(H,43,48)(H2,39,40,41,42,44)/t27-,30+,32+,33+,34-,37-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@H]([C@@H](O[C@@H]2O)COCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C26H28O7S/c1-19-12-14-22(15-13-19)34(28,29)33-25-24(31-17-21-10-6-3-7-11-21)23(32-26(25)27)18-30-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23-,24-,25+,26-/m0/s1