EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(C)CCC2=CC=CC=C2)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI: InChI=1S/C36H41N3O7/c1-24(40)37-30-28(38-35(43)46-36(2,3)4)23-29(44-32(30)33(41)39(5)22-21-25-15-9-6-10-16-25)34(42)45-31(26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,23,28,30-32H,21-22H2,1-5H3,(H,37,40)(H,38,43)/t28-,30+,32+/m0/s1
SMILES: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O.N.N
InChI: InChI=1S/C23H31N5O13P2S.2H3N/c1-27(2)16-7-3-6-15-14(16)5-4-8-18(15)44(36,37)25-10-12-38-42(32,33)41-43(34,35)39-13-17-20(29)21(30)22(40-17)28-11-9-19(24)26-23(28)31;;/h3-9,11,17,20-22,25,29-30H,10,12-13H2,1-2H3,(H,32,33)(H,34,35)(H2,24,26,31);2*1H3/t17-,20-,21-,22-;;/m1../s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN(C)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C37H49N3O6/c1-37(2,3)46-36(44)38-31(22-25-11-7-6-8-12-25)32(41)24-28(21-26-15-17-29(18-16-26)45-20-19-40(4)5)35(43)39-34-30-14-10-9-13-27(30)23-33(34)42/h6-18,28,31-34,41-42H,19-24H2,1-5H3,(H,38,44)(H,39,43)/t28-,31+,32+,33-,34+/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](C(O2)[C@@H](C(=O)O)N)O)O
InChI: InChI=1S/C10H13N3O7/c11-4(9(17)18)7-5(15)6(16)8(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-8,15-16H,11H2,(H,17,18)(H,12,14,19)/t4-,5-,6+,7?,8+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H]([N+]1(C)C)CC(C)C)C2=CC=CC=C2.[I-]
InChI: InChI=1S/C16H26NO.HI/c1-12(2)11-15-17(4,5)13(3)16(18-15)14-9-7-6-8-10-14;/h6-10,12-13,15-16H,11H2,1-5H3;1H/q+1;/p-1/t13-,15-,16-;/m0./s1
SMILES: C1CN(CCC1N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)CC5=C([C@H]4C6=CC(=C(C=C6)O)F)C(=O)C=C(C5=O)Br)CC7=CC=CC=C7
InChI: InChI=1S/C34H30BrFN2O5/c35-25-16-28(40)31-24(32(25)41)15-23-21(29(31)19-6-9-27(39)26(36)14-19)7-8-22-30(23)34(43)38(33(22)42)20-10-12-37(13-11-20)17-18-4-2-1-3-5-18/h1-7,9,14,16,20,22-23,29-30,39H,8,10-13,15,17H2/t22-,23+,29-,30-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]([C@@H]([C@@]2(CO2)C[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)OCC8=CC=CC=C8)C
InChI: InChI=1S/C51H58O10/c1-50(2)58-35-44(61-50)47(56-32-40-24-14-6-15-25-40)49(52)51(36-59-51)28-42-45(54-30-38-20-10-4-11-21-38)48(57-33-41-26-16-7-17-27-41)46(55-31-39-22-12-5-13-23-39)43(60-42)34-53-29-37-18-8-3-9-19-37/h3-27,42-49,52H,28-36H2,1-2H3/t42-,43-,44-,45+,46-,47-,48-,49+,51+/m1/s1
SMILES: C1[C@H](C=C2[C@H](C1=O)[C@H](N(C3=CC=CC=C3N2)C(=O)C4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
InChI: InChI=1S/C32H25N3O4/c36-29-20-24(21-9-3-1-4-10-21)19-27-30(29)31(22-15-17-25(18-16-22)35(38)39)34(28-14-8-7-13-26(28)33-27)32(37)23-11-5-2-6-12-23/h1-19,24,30-31,33H,20H2/t24-,30+,31+/m0/s1
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18?,20-,22-,23+,24+,25+,26-,27+/m1/s1
SMILES: C1C[C@@]2(C3=CC=CC=C31)C(=O)N(C(=O)N2)[C@H]4CS(=O)(=O)C[C@@H]4O
InChI: InChI=1S/C15H16N2O5S/c18-12-8-23(21,22)7-11(12)17-13(19)15(16-14(17)20)6-5-9-3-1-2-4-10(9)15/h1-4,11-12,18H,5-8H2,(H,16,20)/t11-,12-,15+/m0/s1
SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)C
InChI: InChI=1S/C53H69N5O9S/c1-15-35-28-53(35,49(61)57-68(63,64)45-39(31(4)5)23-34(30(2)3)24-40(45)32(6)7)56-47(59)43-26-37(29-58(43)48(60)46(51(8,9)10)55-50(62)67-52(11,12)13)66-44-27-41(33-19-17-16-18-20-33)54-42-25-36(65-14)21-22-38(42)44/h15-25,27,30-32,35,37,43,46H,1,26,28-29H2,2-14H3,(H,55,62)(H,56,59)(H,57,61)/t35-,37-,43+,46-,53-/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)CNC(=O)CCC(=O)O)CN5C=NC(=C5Cl)Cl
InChI: InChI=1S/C33H33Cl2N3O6/c1-20-27(17-38-19-37-31(34)32(38)35)43-33(44-30(20)24-7-5-21(18-39)6-8-24)25-11-9-23(10-12-25)26-4-2-3-22(15-26)16-36-28(40)13-14-29(41)42/h2-12,15,19-20,27,30,33,39H,13-14,16-18H2,1H3,(H,36,40)(H,41,42)/t20-,27+,30+,33+/m0/s1
SMILES: C1[C@@H]([C@@H](CS1(=O)=O)SC2=NN=C(O2)C3=CC4=C(C=C3)OCO4)O
InChI: InChI=1S/C13H12N2O6S2/c16-8-4-23(17,18)5-11(8)22-13-15-14-12(21-13)7-1-2-9-10(3-7)20-6-19-9/h1-3,8,11,16H,4-6H2/t8-,11+/m0/s1
SMILES: CC(C)CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCC(C)C)CC2=CC=CC=C2)OCOCC[Si](C)(C)C)OCOCC[Si](C)(C)C)CC3=CC=CC=C3
InChI: InChI=1S/C45H78N2O5Si2/c1-37(2)21-17-19-27-46-41(33-39-23-13-11-14-24-39)43(51-35-49-29-31-53(5,6)7)44(52-36-50-30-32-54(8,9)10)42(34-40-25-15-12-16-26-40)47(45(46)48)28-20-18-22-38(3)4/h11-16,23-26,37-38,41-44H,17-22,27-36H2,1-10H3/t41-,42-,43+,44+/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC=C(C=C8)O)C(=O)N(C7=O)C(=O)OC)C
InChI: InChI=1S/C36H31ClN4O7S/c1-16-22-13-18(37)7-12-26(22)49-30(16)25-15-27(39(3)38-25)40-32(44)24-14-23-20(10-11-21-28(23)33(45)41(31(21)43)35(47)48-4)29(36(24,2)34(40)46)17-5-8-19(42)9-6-17/h5-10,12-13,15,21,23-24,28-29,42H,11,14H2,1-4H3/t21-,23+,24-,28-,29-,36+/m0/s1
SMILES: CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)C(C)C)NC(=O)[C@@H]3CCCC[C@H]3N
InChI: InChI=1S/C43H68N6O9/c1-26(2)20-30(46-42(57)32-14-8-10-16-34(32)44)22-38(51)49-36(27(3)4)25-39(52)48-35-17-11-9-15-33(35)43(58)47-31(21-28-12-6-5-7-13-28)23-37(50)45-29(24-41(55)56)18-19-40(53)54/h5-7,12-13,26-27,29-36H,8-11,14-25,44H2,1-4H3,(H,45,50)(H,46,57)(H,47,58)(H,48,52)(H,49,51)(H,53,54)(H,55,56)/t29-,30-,31-,32+,33+,34+,35+,36+/m0/s1
SMILES: CC[NH+](CC(=O)NCC1=CC=C(C=C1)Cl)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H24ClN3O3/c1-2-23(12-18(25)22-11-14-7-9-15(21)10-8-14)13-24-19(26)16-5-3-4-6-17(16)20(24)27/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3,(H,22,25)/p+1/t16-,17-/m0/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@H]3C[C@H](O[C@H](O3)C4=CC=C(C=C4)C5=CC=CC=C5CNC(=O)CCCCCC(=O)O)C6=CC=C(C=C6)CO
InChI: InChI=1S/C46H61N3O7/c1-46(2,3)48-44(54)40-26-25-33-11-8-10-14-39(33)49(40)29-37-27-41(34-19-17-31(30-50)18-20-34)56-45(55-37)35-23-21-32(22-24-35)38-13-9-7-12-36(38)28-47-42(51)15-5-4-6-16-43(52)53/h7,9,12-13,17-24,33,37,39-41,45,50H,4-6,8,10-11,14-16,25-30H2,1-3H3,(H,47,51)(H,48,54)(H,52,53)/t33-,37-,39-,40-,41+,45+/m1/s1
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI: InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29-,30+/m1/s1
SMILES: CCC(CC)[C@@H]1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C4=C(N1)C(=CC(=C4)Cl)C(=O)O
InChI: InChI=1S/C20H26ClNO2/c1-3-10(4-2)18-17-12-6-5-11(7-12)16(17)14-8-13(21)9-15(20(23)24)19(14)22-18/h8-12,16-18,22H,3-7H2,1-2H3,(H,23,24)/t11-,12+,16+,17+,18+/m0/s1
SMILES: CC1(O[C@@H]([C@H](O1)/C=C/C=O)CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)C
InChI: InChI=1S/C25H32O4Si/c1-24(2,3)30(20-13-8-6-9-14-20,21-15-10-7-11-16-21)27-19-23-22(17-12-18-26)28-25(4,5)29-23/h6-18,22-23H,19H2,1-5H3/b17-12+/t22-,23-/m1/s1
SMILES: C=CCOC(=O)N[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O
InChI: InChI=1S/C16H27NO12/c1-2-3-26-16(25)17-8-10(21)13(7(5-19)27-14(8)24)29-15-12(23)11(22)9(20)6(4-18)28-15/h2,6-15,18-24H,1,3-5H2,(H,17,25)/t6-,7+,8-,9-,10-,11+,12+,13+,14+,15+/m0/s1
SMILES: C[C@]1([C@H]([C@@H](C2=C(O1)C=CC(=C2)[N+](=O)[O-])N=C(NC#N)OC3=CC=CC=C3)O)C4OCC(CO4)(C)C
InChI: InChI=1S/C24H26N4O7/c1-23(2)12-32-21(33-13-23)24(3)20(29)19(17-11-15(28(30)31)9-10-18(17)35-24)27-22(26-14-25)34-16-7-5-4-6-8-16/h4-11,19-21,29H,12-13H2,1-3H3,(H,26,27)/t19-,20+,24+/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)C2=CC=C(C=C2)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H21ClN2O4/c1-29-19-11-8-14(23)12-18(19)24-20(26)13-6-9-15(10-7-13)25-21(27)16-4-2-3-5-17(16)22(25)28/h6-12,16-17H,2-5H2,1H3,(H,24,26)/t16-,17-/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NC2=CC(=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)Cl)C)C5=CSC=C5)CCOCCOCCO
InChI: InChI=1S/C33H35ClN2O8S/c1-3-43-33-25(8-11-41-13-14-42-12-10-37)26(21-9-15-45-19-21)18-29(44-33)30(38)35-23-5-7-28(20(2)16-23)36-31(39)24-6-4-22(34)17-27(24)32(36)40/h4-7,9,15-19,25-26,33,37H,3,8,10-14H2,1-2H3,(H,35,38)/t25-,26+,33+/m1/s1
SMILES: C1CCC(C1)(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)C5=CC6=C(C=C5)OCO6)CC(=O)O
InChI: InChI=1S/C23H27N5O7/c29-18(8-23(9-19(30)31)5-1-2-6-23)24-14-10-32-21-15(11-33-20(14)21)28-22(25-26-27-28)13-3-4-16-17(7-13)35-12-34-16/h3-4,7,14-15,20-21H,1-2,5-6,8-12H2,(H,24,29)(H,30,31)/t14-,15-,20+,21+/m0/s1
SMILES: CCOC(=O)N1CCC(CC1)N(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C4=CC5=C(C=C4)OCC5
InChI: InChI=1S/C25H32N2O4/c1-2-30-25(29)26-10-7-22(8-11-26)27(16-21-14-17-3-4-18(21)13-17)24(28)20-5-6-23-19(15-20)9-12-31-23/h3-6,15,17-18,21-22H,2,7-14,16H2,1H3/t17-,18+,21+/m1/s1
SMILES: B(C1=CC(=CC=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=CC=CC=C6O)C)C7=CC(=NN7C)C8=C(C9=C(S8)C=CC(=C9)Cl)C)(O)O
InChI: InChI=1S/C40H34BClN4O7S/c1-19-26-16-21(42)11-14-31(26)54-35(19)29-18-32(44(3)43-29)46-37(49)28-17-27-23(34(40(28,2)39(46)51)24-9-4-5-10-30(24)47)12-13-25-33(27)38(50)45(36(25)48)22-8-6-7-20(15-22)41(52)53/h4-12,14-16,18,25,27-28,33-34,47,52-53H,13,17H2,1-3H3/t25-,27+,28-,33-,34+,40+/m0/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@]12C=C3[C@]1(C=C2C#CC4=CC=CC=C4C#CC5=C[C@]6([C@@]5(C=C6C#CC7=CC=CC=C7C#C3)CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C72H104O4Si4/c1-49(2)77(50(3)4,51(5)6)73-45-69-41-66-38-34-62-30-27-28-32-64(62)36-40-68-44-71(47-75-79(55(13)14,56(15)16)57(17)18)67(43-72(68,71)48-76-80(58(19)20,59(21)22)60(23)24)39-35-63-31-26-25-29-61(63)33-37-65(69)42-70(66,69)46-74-78(52(7)8,53(9)10)54(11)12/h25-32,41-44,49-60H,45-48H2,1-24H3/t69-,70-,71-,72-/m0/s1
SMILES: B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@@H](CCCCN)NC(=O)[C@@H]4C[C@H](CN4C(=O)C)OC(=O)CCC5=CC=CC=C5
InChI: InChI=1S/C31H46BN3O6/c1-20(36)35-19-23(39-28(37)14-13-21-10-6-5-7-11-21)18-24(35)29(38)34-27(12-8-9-15-33)32-40-26-17-22-16-25(30(22,2)3)31(26,4)41-32/h5-7,10-11,22-27H,8-9,12-19,33H2,1-4H3,(H,34,38)/t22?,23-,24+,25?,26-,27-,31+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)[C@@]4(C1=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C54H52N4O10/c1-6-29-55-49(60)43-46-51(62)68-47(37-15-11-8-12-16-37)45(36-13-9-7-10-14-36)58(46)48(38-22-26-40(27-23-38)67-31-30-59)54(43)41-32-35(18-17-34-19-24-39(65-4)25-20-34)21-28-42(41)57(52(54)63)53(64)56-44(33(2)3)50(61)66-5/h6-16,19-28,32-33,43-48,59H,1,29-31H2,2-5H3,(H,55,60)(H,56,64)/t43-,44+,45-,46-,47+,48+,54-/m1/s1
SMILES: C[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)OC)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H21N3O4S/c1-12(24-19(26)15-5-3-4-6-16(15)20(24)27)18(25)23-21-22-17(11-29-21)13-7-9-14(28-2)10-8-13/h3-4,7-12,15-16H,5-6H2,1-2H3,(H,22,23,25)/t12-,15-,16+/m0/s1
SMILES: C[C@H]1C(CCOC1=O)[C@H](/C=C/P2(=O)N([C@@H]3CCCC[C@H]3N2C)C)C4=CC=CC=C4
InChI: InChI=1S/C23H33N2O3P/c1-17-19(13-15-28-23(17)26)20(18-9-5-4-6-10-18)14-16-29(27)24(2)21-11-7-8-12-22(21)25(29)3/h4-6,9-10,14,16-17,19-22H,7-8,11-13,15H2,1-3H3/b16-14+/t17-,19?,20+,21+,22+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)NC3=CC(=C(C=C3)OC(F)F)Cl
InChI: InChI=1S/C17H17ClF2N2O4/c18-12-7-9(5-6-13(12)26-17(19)20)21-14(23)8-22-15(24)10-3-1-2-4-11(10)16(22)25/h5-7,10-11,17H,1-4,8H2,(H,21,23)/t10-,11-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]([C@H]2CC(=O)NCC3=CC=C(C=C3)OC)O)(C)CO)O
InChI: InChI=1S/C23H35NO5/c1-22-11-10-20(27)23(2,14-25)19(22)9-8-18(26)17(22)12-21(28)24-13-15-4-6-16(29-3)7-5-15/h4-7,17-20,25-27H,8-14H2,1-3H3,(H,24,28)/t17-,18-,19-,20-,22+,23+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=CC=C4O)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)Cl
InChI: InChI=1S/C40H30ClNO5/c41-25-15-17-26(18-16-25)42-38(46)29-20-19-27-31(35(29)39(42)47)21-32-37(45)30(23-9-3-1-4-10-23)22-34(44)40(32,24-11-5-2-6-12-24)36(27)28-13-7-8-14-33(28)43/h1-19,22,29,31-32,35-36,43H,20-21H2/t29-,31+,32-,35-,36+,40-/m0/s1
SMILES: CC1=CC=C(C=C1)C2(C[C@@H]3C(=O)N(C[C@@]3(OO2)O)CC4=CC=CC=C4)C5=CC=C(C=C5)C
InChI: InChI=1S/C27H27NO4/c1-19-8-12-22(13-9-19)26(23-14-10-20(2)11-15-23)16-24-25(29)28(18-27(24,30)32-31-26)17-21-6-4-3-5-7-21/h3-15,24,30H,16-18H2,1-2H3/t24-,27+/m1/s1
SMILES: C/C(=C\1/[C@H]([C@@H](OC1=O)COCC2=CC=CC=C2)C=C)/C3=CC=CC=C3
InChI: InChI=1S/C22H22O3/c1-3-19-20(15-24-14-17-10-6-4-7-11-17)25-22(23)21(19)16(2)18-12-8-5-9-13-18/h3-13,19-20H,1,14-15H2,2H3/b21-16+/t19-,20-/m0/s1
SMILES: C1[C@H]([C@H](C2=CC=CC=C21)NP(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI: InChI=1S/C21H20NOP/c23-20-15-16-9-7-8-14-19(16)21(20)22-24(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,20-23H,15H2/t20-,21+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)C(=CC(=O)[C@]3([C@H]2C4=CC=CC=C4O)C5=CC=CC=C5)C6=CC=CC=C6)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9
InChI: InChI=1S/C47H34N2O6/c50-38-17-9-7-15-32(38)42-31-23-24-33-41(46(54)49(45(33)53)30-21-19-28(20-22-30)44-48-37-16-8-10-18-39(37)55-44)35(31)25-36-43(52)34(27-11-3-1-4-12-27)26-40(51)47(36,42)29-13-5-2-6-14-29/h1-23,26,33,35-36,41-42,50H,24-25H2/t33-,35+,36-,41-,42+,47-/m0/s1
SMILES: C[C@@]1([C@@H](N2C(S1)CC2=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)CN=[N+]=[N-]
InChI: InChI=1S/C21H20N4O3S/c1-21(13-23-24-22)19(25-16(26)12-17(25)29-21)20(27)28-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17-19H,12-13H2,1H3/t17?,19-,21-/m0/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C22H18Cl2N2O3/c1-12-5-10-15-16(11-12)22(29)26(21(15)28)14-8-6-13(7-9-14)20(27)25-18-4-2-3-17(23)19(18)24/h2-9,15-16H,10-11H2,1H3,(H,25,27)/t15-,16+/m0/s1
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)F)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H26FN3O10/c1-10-17(36-11(2)28)19(37-12(3)29)22(35-10)27-9-14(24)20(26-23(27)31)25-21(30)13-7-15(32-4)18(34-6)16(8-13)33-5/h7-10,17,19,22H,1-6H3,(H,25,26,30,31)/t10-,17-,19-,22-/m1/s1
SMILES: CCOC(=O)C1=CCN([C@@H](C(=O)N1C)[C@@H]([C@@H]2[C@H]([C@H](C(O2)OC(=O)C)OC(=O)C)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OC(=O)C)C
InChI: InChI=1S/C37H48N2O11Si/c1-10-45-35(44)28-21-22-38(8)29(34(43)39(28)9)30(46-23(2)40)31-32(33(47-24(3)41)36(49-31)48-25(4)42)50-51(37(5,6)7,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h11-21,29-33,36H,10,22H2,1-9H3/t29-,30+,31-,32-,33-,36?/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-])CC[C@H](COC3=CC(=CC=C3)Cl)O)O
InChI: InChI=1S/C29H36ClNO9/c30-21-8-6-9-23(16-21)38-19-22(32)13-14-26-25(27(33)17-28(26)34)11-3-1-2-4-12-29(35)40-24-10-5-7-20(15-24)18-39-31(36)37/h1,3,5-10,15-16,22,25-28,32-34H,2,4,11-14,17-19H2/b3-1-/t22-,25-,26-,27+,28-/m1/s1
SMILES: CN(C)C(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCF)/C3=CSC(=N3)N)SC1)C(=O)O
InChI: InChI=1S/C17H19FN6O7S2/c1-23(2)17(29)30-3-7-4-32-14-10(13(26)24(14)11(7)15(27)28)21-12(25)9(22-31-6-18)8-5-33-16(19)20-8/h5,10,14H,3-4,6H2,1-2H3,(H2,19,20)(H,21,25)(H,27,28)/b22-9-/t10-,14-/m1/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)SC)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)C=CC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C48H59N3O11S/c1-4-27-60-48-44(50(23-28-59-29-26-54)45(55)22-13-33-11-14-35(15-12-33)51(56)57)32-42(49-58-2)40-30-34(9-5-7-24-52)39(10-6-8-25-53)46(47(40)48)41-31-37(18-21-43(41)62-48)61-36-16-19-38(63-3)20-17-36/h4,11-22,30-31,34,39,44,46-47,52-54H,1,5-10,23-29,32H2,2-3H3/t34-,39+,44-,46+,47+,48+/m0/s1
SMILES: C[C@]12CC/C(=N\N=C(N)N)/C=C1CC[C@@H]2/C=C/[N+](=O)[O-]
InChI: InChI=1S/C13H19N5O2/c1-13-6-4-11(16-17-12(14)15)8-10(13)3-2-9(13)5-7-18(19)20/h5,7-9H,2-4,6H2,1H3,(H4,14,15,17)/b7-5+,16-11+/t9-,13-/m1/s1
SMILES: CC(=O)C1=NN2[C@@H]([C@]1(CCCCN3CCC(=O)NCC3)C4=CC=CC=C4)COC5=C2C=C(C=C5)F
InChI: InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-3-2-4-8-20,12-5-6-14-31-15-11-25(34)29-13-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)30-26/h2-4,7-10,17,24H,5-6,11-16,18H2,1H3,(H,29,34)/t24-,27+/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)C2=CC=CC=C2N)C(C)C
InChI: InChI=1S/C19H27NO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11,20H2,1-3H3/t13-,14-,17-/m1/s1
SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4C([C@@H](CC5)C)C)C(=O)O)C)C)C
InChI: InChI=1S/C42H70O4/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-39(6)32(38(34,4)5)22-25-41(8)33(39)20-19-31-36-30(3)29(2)21-26-42(36,37(44)45)28-27-40(31,41)7/h19,29-30,32-34,36H,9-18,20-28H2,1-8H3,(H,44,45)/t29-,30?,32+,33-,34+,36-,39+,40-,41-,42+/m1/s1
SMILES: CCOC1=C(C=C(C=C1)CN(C)C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)OC
InChI: InChI=1S/C21H26N2O5/c1-4-28-17-10-9-14(11-18(17)27-3)12-22(2)19(24)13-23-20(25)15-7-5-6-8-16(15)21(23)26/h5-6,9-11,15-16H,4,7-8,12-13H2,1-3H3/t15-,16-/m1/s1
SMILES: C[C@@H]1[C@@H](OC(=O)N1C(=O)[C@@H]([C@H](C(=O)C=C(C2=CC=CC(=C2)C)C(=O)CCCCO)OC(=O)C)OC)C3=CC=CC=C3
InChI: InChI=1S/C31H35NO9/c1-19-11-10-14-23(17-19)24(25(35)15-8-9-16-33)18-26(36)28(40-21(3)34)29(39-4)30(37)32-20(2)27(41-31(32)38)22-12-6-5-7-13-22/h5-7,10-14,17-18,20,27-29,33H,8-9,15-16H2,1-4H3/t20-,27-,28+,29-/m1/s1
SMILES: CC(C)CC(CC(C)C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@H](C2=O)CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C23H40N6O6/c1-14(2)12-16(13-15(3)4)35-23(34)28-10-8-27(9-11-28)22(33)29-18(20(31)32)17(19(29)30)6-5-7-26-21(24)25/h14-18H,5-13H2,1-4H3,(H,31,32)(H4,24,25,26)/t17-,18+/m1/s1
SMILES: CC1=NC(N=N1)[C@@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O
InChI: InChI=1S/C26H33N5O3S/c1-15(2)13-26(24(33)34)14-19(21-28-16(3)29-30-21)20(22-27-11-12-35-22)31(26)23(32)17-7-9-18(10-8-17)25(4,5)6/h7-12,15,19-21H,13-14H2,1-6H3,(H,33,34)/t19-,20-,21?,26+/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)CCOP(=O)(OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C57H60O11P2/c58-69(64-42-49-28-14-4-15-29-49,65-43-50-30-16-5-17-31-50)63-37-36-53-38-54(68-70(59,66-44-51-32-18-6-19-33-51)67-45-52-34-20-7-21-35-52)56(61-40-47-24-10-2-11-25-47)57(62-41-48-26-12-3-13-27-48)55(53)60-39-46-22-8-1-9-23-46/h1-35,53-57H,36-45H2/t53-,54+,55+,56-,57-/m1/s1
SMILES: CN1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)CCC3=CC=CC=C3
InChI: InChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,17-19,25H,7-8,10,12H2,1H3/t17?,18-,19-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CC=C(C=C2)OCC3=CC=CC=C3)/C#N
InChI: InChI=1S/C24H26N2O2/c1-18-7-5-6-10-23(18)26-24(27)21(16-25)15-19-11-13-22(14-12-19)28-17-20-8-3-2-4-9-20/h2-4,8-9,11-15,18,23H,5-7,10,17H2,1H3,(H,26,27)/b21-15+/t18-,23+/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)C[C@@H](C=C3NC4=CC=CC=C4N2C(=O)CCC(=O)O)C5=CC=C(C=C5)F
InChI: InChI=1S/C31H27FN2O6/c1-40-31(39)20-8-6-19(7-9-20)30-29-24(16-21(17-26(29)35)18-10-12-22(32)13-11-18)33-23-4-2-3-5-25(23)34(30)27(36)14-15-28(37)38/h2-13,16,21,29-30,33H,14-15,17H2,1H3,(H,37,38)/t21-,29+,30+/m1/s1
SMILES: CCC1=CC=C(C=C1)CC2=C3C(=CC=C2)N(N=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C
InChI: InChI=1S/C25H32N2O6/c1-4-15-8-10-16(11-9-15)12-17-6-5-7-18-20(17)24(26-27(18)14(2)3)33-25-23(31)22(30)21(29)19(13-28)32-25/h5-11,14,19,21-23,25,28-31H,4,12-13H2,1-3H3/t19-,21-,22+,23-,25+/m1/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@]6(C(=O)C(=C(C(=O)[C@]6([C@H]5C7=C(C=CC8=CC=CC=C87)O)Cl)Cl)Cl)Cl)OC)OC
InChI: InChI=1S/C37H29Cl4N5O8/c1-43-22-15-26(54-3)25(53-2)14-21(22)42-20(33(43)50)11-12-44-34(51)45-13-10-19-23(46(45)35(44)52)16-36(40)31(48)29(38)30(39)32(49)37(36,41)28(19)27-18-7-5-4-6-17(18)8-9-24(27)47/h4-10,14-15,23,28,47H,11-13,16H2,1-3H3/t23-,28-,36-,37+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4C(=O)N(C(N4C3)(C)C)CC=C)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C21H29N3O5S/c1-6-7-22-18(26)13-8-12(9-23(13)21(22,4)5)30-17-10(2)15-14(11(3)25)19(27)24(15)16(17)20(28)29/h6,10-15,25H,1,7-9H2,2-5H3,(H,28,29)/t10-,11-,12+,13?,14-,15-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC(=C5)Br)O)C(=O)N(C4=O)C6=CC=CC=C6
InChI: InChI=1S/C29H22BrNO5/c1-14-11-23(33)26-21(27(14)34)13-19-17(24(26)20-12-15(30)7-10-22(20)32)8-9-18-25(19)29(36)31(28(18)35)16-5-3-2-4-6-16/h2-8,10-12,18-19,24-25,32H,9,13H2,1H3/t18-,19+,24+,25-/m0/s1
SMILES: CC1CCC(=O)OC2=C1C=C3[C@H]4CC[C@]5([C@H]([C@@H]4CCC3=C2)CCC5=O)C
InChI: InChI=1S/C23H28O3/c1-13-3-8-22(25)26-20-11-14-4-5-16-15(18(14)12-17(13)20)9-10-23(2)19(16)6-7-21(23)24/h11-13,15-16,19H,3-10H2,1-2H3/t13?,15-,16+,19-,23-/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C([C@H]3N2C=CC4=CC=CC=C34)(C#N)C#N)C5=CC=CS5
InChI: InChI=1S/C26H19N3O2S/c1-31-19-10-8-18(9-11-19)24(30)23-22(21-7-4-14-32-21)26(15-27,16-28)25-20-6-3-2-5-17(20)12-13-29(23)25/h2-14,22-23,25H,1H3/t22-,23+,25-/m0/s1
SMILES: CC(C)(C)[Si]1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]4[C@@H](C(=N[C@@H]4O2)CCCCl)C(=O)O3)C(C)(C)C
InChI: InChI=1S/C20H32ClNO5Si/c1-19(2,3)28(20(4,5)6)24-10-12-15(27-28)16-14-13(18(23)26-16)11(8-7-9-21)22-17(14)25-12/h12-17H,7-10H2,1-6H3/t12-,13-,14+,15-,16-,17-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5O
InChI: InChI=1S/C25H22N2O4/c1-2-16-12-14-17(15-13-16)26-24(29)21-22(19-10-6-7-11-20(19)28)27(31-23(21)25(26)30)18-8-4-3-5-9-18/h3-15,21-23,28H,2H2,1H3/t21-,22+,23-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=C(C=CC(=C2)F)Br
InChI: InChI=1S/C17H20BrFN2O4/c1-10-4-2-3-5-14(10)20-17(24)21-15(22)9-25-16(23)12-8-11(19)6-7-13(12)18/h6-8,10,14H,2-5,9H2,1H3,(H2,20,21,22,24)/t10-,14-/m1/s1
SMILES: CC1=CC=CC=C1N2[C@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C19H17F3N2O3S/c1-12-5-2-3-8-15(12)24-17-11-28(26,27)10-16(17)23(18(24)25)14-7-4-6-13(9-14)19(20,21)22/h2-9,16-17H,10-11H2,1H3/t16-,17+/m1/s1
SMILES: C1CC[C@]23[C@@H](C1)[C@@H](C=C(N2N=C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H26N2O/c1-4-12-21(13-5-1)24-20-26(22-14-6-2-7-15-22)30-28(19-11-10-18-25(24)28)31-27(29-30)23-16-8-3-9-17-23/h1-9,12-17,20,24-25H,10-11,18-19H2/t24-,25-,28-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)CSC3=NC4=CC=CC=C4O3
InChI: InChI=1S/C16H18N2O2S/c19-15(17-13-8-10-5-6-11(13)7-10)9-21-16-18-12-3-1-2-4-14(12)20-16/h1-4,10-11,13H,5-9H2,(H,17,19)/t10-,11+,13-/m0/s1
SMILES: C[C@@H]1[C@@]2(CN3CC[C@@H]2[C@@](O1)(C4=C(C3)C5=CC=CC=C5N4)C)O
InChI: InChI=1S/C18H22N2O2/c1-11-18(21)10-20-8-7-15(18)17(2,22-11)16-13(9-20)12-5-3-4-6-14(12)19-16/h3-6,11,15,19,21H,7-10H2,1-2H3/t11-,15-,17-,18-/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)C6=C(OC=C6)[C@@H](CC(=O)OCC)O
InChI: InChI=1S/C39H39BO8/c1-4-45-34(42)27-33(41)35-32(25-26-46-35)40-47-36(38(43-2,28-17-9-5-10-18-28)29-19-11-6-12-20-29)37(48-40)39(44-3,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-26,33,36-37,41H,4,27H2,1-3H3/t33-,36-,37-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)NO
InChI: InChI=1S/C10H13N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-19H,1H2,(H,11,12,14)/t4-,6-,7+,10-/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)[N+](=O)[O-])C4=C(C(=CC=C4)Cl)Cl
InChI: InChI=1S/C18H14Cl2N2O2/c19-15-6-2-5-13(17(15)20)18-12-4-1-3-11(12)14-9-10(22(23)24)7-8-16(14)21-18/h1-3,5-9,11-12,18,21H,4H2/t11-,12+,18+/m0/s1
SMILES: CC(=CCN([C@@H]1C=C[C@H]2[C@H](O[C@@H]1O2)CO[Si](C)(C)C(C)(C)C)C(=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C26H39NO5Si/c1-19(2)15-16-27(25(28)29-17-20-11-9-8-10-12-20)21-13-14-22-23(32-24(21)31-22)18-30-33(6,7)26(3,4)5/h8-15,21-24H,16-18H2,1-7H3/t21-,22+,23-,24+/m1/s1
SMILES: CC(=O)[C@@H]1[C@@H](NC(=O)N[C@@]1(C(F)(F)F)O)C2=CC=C(C=C2)Br
InChI: InChI=1S/C13H12BrF3N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10+,12-/m1/s1
SMILES: COCOC1=CC(=C(C=C1)C(=O)[C@@H]2[C@H](O2)C3=CC4=C(C=C3)OCCO4)O
InChI: InChI=1S/C19H18O7/c1-22-10-25-12-3-4-13(14(20)9-12)17(21)19-18(26-19)11-2-5-15-16(8-11)24-7-6-23-15/h2-5,8-9,18-20H,6-7,10H2,1H3/t18-,19-/m1/s1
SMILES: COC1=CC(=CC(=C1O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)CCCCCC(=O)O)C(=O)N(C3=O)CCCCCC(=O)O)Br
InChI: InChI=1S/C33H39BrN2O10/c1-46-23-15-17(34)14-21(29(23)41)26-18-10-11-19-27(32(44)35(30(19)42)12-6-2-4-8-24(37)38)20(18)16-22-28(26)33(45)36(31(22)43)13-7-3-5-9-25(39)40/h10,14-15,19-20,22,26-28,41H,2-9,11-13,16H2,1H3,(H,37,38)(H,39,40)/t19-,20+,22+,26+,27-,28+/m0/s1