EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Cl)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C22H18ClN/c23-15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2/t17-,19+,22+/m1/s1
SMILES: C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
InChI: InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35-/m0/s1
SMILES: CCOC(=O)C1=C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)CCCCCNC(=O)OCC2=CC=CC=C2)N=[N+]=[N-]
InChI: InChI=1S/C31H41N5O12/c1-5-43-30(41)24-16-23(35-36-32)27(29(48-24)28(47-21(4)39)25(46-20(3)38)18-44-19(2)37)34-26(40)14-10-7-11-15-33-31(42)45-17-22-12-8-6-9-13-22/h6,8-9,12-13,16,23,25,27-29H,5,7,10-11,14-15,17-18H2,1-4H3,(H,33,42)(H,34,40)/t23-,25+,27+,28+,29+/m0/s1
SMILES: C[C@@H]1[C@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@H](C)CO
InChI: InChI=1S/C27H46O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
SMILES: CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(=O)CC1[C@H]([C@@H]([C@H](C(O1)OC2[C@@H]([C@H]([C@@H](C(O2)CC(=O)N(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)O)O)O)O)O)O
InChI: InChI=1S/C74H144N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-75(58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)65(77)61-63-67(79)69(81)71(83)73(85-63)87-74-72(84)70(82)68(80)64(86-74)62-66(78)76(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h63-64,67-74,79-84H,5-62H2,1-4H3/t63?,64?,67-,68-,69+,70+,71-,72-,73?,74?/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@H](CC[C@]2(CC3=C1N=C(S3)NC4=C(C=CC(=C4)OC)OC)C)[C@H](C)C(=O)N5CC[NH+](CC5)C)O
InChI: InChI=1S/C29H42N4O4S/c1-17(27(35)33-13-11-32(4)12-14-33)20-9-10-29(3)16-23-25(18(2)24(29)26(20)34)31-28(38-23)30-21-15-19(36-5)7-8-22(21)37-6/h7-8,15,17-18,20,24,26,34H,9-14,16H2,1-6H3,(H,30,31)/p+1/t17-,18-,20+,24+,26-,29-/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=CC=C4CN5[C@H]6C(=O)O[C@@H]7C[C@]6([C@H](O5)[C@@H]8[C@H]7OC(O8)(C9=CC=CC=C9)C3=CC=CC=C3)C(=O)NCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C56H69N3O11/c1-52(2,3)67-45(62)24-22-39(33-60)58-44(61)26-28-57-51(64)55-31-42-46-47(69-56(68-46,37-17-9-7-10-18-37)38-19-11-8-12-20-38)49(55)70-59(48(55)50(63)65-42)32-36-16-14-13-15-34(36)29-35-21-23-43-54(6,66-43)27-25-41-40(35)30-53(41,4)5/h7-20,29,39-43,46-49,60H,21-28,30-33H2,1-6H3,(H,57,64)(H,58,61)/t39-,40+,41+,42+,43?,46-,47-,48-,49+,54+,55-/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C/CCCCC2=C(CCC2)O[Si](C)(C)C)C(C)(C)C3=CC=CC=C3
InChI: InChI=1S/C31H48O3Si/c1-24-21-22-27(31(2,3)26-17-11-9-12-18-26)29(23-24)33-30(32)20-13-8-7-10-15-25-16-14-19-28(25)34-35(4,5)6/h9,11-13,17-18,20,24,27,29H,7-8,10,14-16,19,21-23H2,1-6H3/b20-13+/t24-,27-,29-/m1/s1
SMILES: C1C2CC3CC1CC(C2)(C3)C(=O)[C@@H]4[C@H](C(C(=N)S4)C#N)C5=CC=NC=C5
InChI: InChI=1S/C21H23N3OS/c22-11-16-17(15-1-3-24-4-2-15)18(26-20(16)23)19(25)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14,16-18,23H,5-10H2/t12?,13?,14?,16?,17-,18-,21?/m0/s1
SMILES: CCCCCC1(O[C@H]2[C@H]3C[C@@]4([C@@H]([C@H]2O1)ON([C@@H]4C(=O)O3)CC5=CC(=CC=C5)I)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC
InChI: InChI=1S/C36H53IN2O9/c1-6-8-10-17-35(18-11-9-7-2)46-28-26-20-36(33(43)38-25(22-40)15-16-27(41)45-34(3,4)5)30(32(42)44-26)39(48-31(36)29(28)47-35)21-23-13-12-14-24(37)19-23/h12-14,19,25-26,28-31,40H,6-11,15-18,20-22H2,1-5H3,(H,38,43)/t25-,26+,28-,29-,30+,31+,36+/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H21ClN2O3/c1-11-14(19)7-4-8-15(11)20-16(22)9-10-21-17(23)12-5-2-3-6-13(12)18(21)24/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,20,22)/t12-,13-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC5=CC=CC(=N5)C)CCCCO)CCCCO)OCC=C)SCCC6=NC=CN=C6
InChI: InChI=1S/C42H54N4O6S/c1-4-22-50-42-39(53-23-17-31-27-43-18-19-44-31)26-37(46-51-5-2)35-24-30(12-6-8-20-47)34(14-7-9-21-48)40(41(35)42)36-25-33(15-16-38(36)52-42)49-28-32-13-10-11-29(3)45-32/h4,10-11,13,15-16,18-19,24-25,27,30,34,39-41,47-48H,1,5-9,12,14,17,20-23,26,28H2,2-3H3/t30-,34+,39-,40+,41+,42+/m0/s1
SMILES: C[C@@]1(C([C@@H]2[C@@H](O1)OC3=CC=CC=C3C2=O)(C(=O)OC)C(=O)OC)C=C
InChI: InChI=1S/C18H18O7/c1-5-17(2)18(15(20)22-3,16(21)23-4)12-13(19)10-8-6-7-9-11(10)24-14(12)25-17/h5-9,12,14H,1H2,2-4H3/t12-,14+,17-/m0/s1
SMILES: CC[C@@H](C)CC1=CC2=C(C=C1)[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C
InChI: InChI=1S/C21H30O/c1-6-14(2)11-16-8-9-17-18-12-15(3)7-10-19(18)21(4,5)22-20(17)13-16/h7-9,13-14,18-19H,6,10-12H2,1-5H3/t14-,18+,19-/m1/s1
SMILES: CC1(O[C@H]([C@H](O1)[C@@H](CNC(=O)OC(C)(C)C)O)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C19H39NO6Si/c1-17(2,3)26-16(22)20-11-13(21)15-14(24-19(7,8)25-15)12-23-27(9,10)18(4,5)6/h13-15,21H,11-12H2,1-10H3,(H,20,22)/t13-,14+,15-/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@H]4[C@H]3CCC4=O)O
InChI: InChI=1S/C18H28O2/c1-18-9-8-12(19)10-11(18)2-3-14-13-5-7-17(20)15(13)4-6-16(14)18/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,18-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]([C@H]([C@H]([C@H]1COCC2=CC=CC=C2)O)O)COCC3=CC=CC=C3
InChI: InChI=1S/C25H33NO6/c1-25(2,3)32-24(29)26-20(16-30-14-18-10-6-4-7-11-18)22(27)23(28)21(26)17-31-15-19-12-8-5-9-13-19/h4-13,20-23,27-28H,14-17H2,1-3H3/t20-,21-,22-,23+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OC([C@@H]1O[Si](C)(C)C(C)(C)C)(CS(=O)(=O)C2=CC=CC=C2)O)C(OC)OC
InChI: InChI=1S/C26H48O8SSi2/c1-24(2,3)36(9,10)33-20-21(23(30-7)31-8)32-26(27,22(20)34-37(11,12)25(4,5)6)18-35(28,29)19-16-14-13-15-17-19/h13-17,20-23,27H,18H2,1-12H3/t20-,21+,22-,26?/m1/s1
SMILES: COC(=O)C[C@H]1[C@H]([C@H](O[C@@H]([C@@H]1OC(=O)C2=CC=CC=C2)OC(=N)C(Cl)(Cl)Cl)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C32H28Cl3NO10/c1-41-24(37)17-22-25(44-28(39)20-13-7-3-8-14-20)23(18-42-27(38)19-11-5-2-6-12-19)43-30(46-31(36)32(33,34)35)26(22)45-29(40)21-15-9-4-10-16-21/h2-16,22-23,25-26,30,36H,17-18H2,1H3/t22-,23+,25+,26+,30+/m0/s1
SMILES: C[Si](C)(C)C1=CC=CC(=C1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI: InChI=1S/C16H27NO4Si/c1-22(2,3)12-6-4-5-11(7-12)8-17-9-14(19)16(21)15(20)13(17)10-18/h4-7,13-16,18-21H,8-10H2,1-3H3/t13-,14+,15-,16-/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)CNC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NC=NN5
InChI: InChI=1S/C29H32F3N5O5S/c1-17-23(15-43-28-34-16-35-36-28)41-26(42-24(17)20-8-6-19(14-38)7-9-20)21-10-4-18(5-11-21)13-33-25(39)22-3-2-12-37(22)27(40)29(30,31)32/h4-11,16-17,22-24,26,38H,2-3,12-15H2,1H3,(H,33,39)(H,34,35,36)/t17-,22+,23+,24+,26+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)C[C@@H]3C(=O)NC=CN3S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C21H25Cl2N3O4S/c22-16-8-7-15(12-17(16)23)31(29,30)26-11-9-24-21(28)19(26)13-20(27)25-10-3-5-14-4-1-2-6-18(14)25/h7-9,11-12,14,18-19H,1-6,10,13H2,(H,24,28)/t14-,18+,19-/m1/s1
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)/C)/C)/C)/C)/C)/C)C
InChI: InChI=1S/C45H74O9/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-51-44-43(50)41(48)39(30-53-44)54-45-42(49)40(47)38(46)29-52-45/h15,17,19,21,23,25,27,38-50H,9-14,16,18,20,22,24,26,28-30H2,1-8H3/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-,39-,40+,41+,42-,43-,44-,45+/m1/s1
SMILES: CCOC(=O)C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl
InChI: InChI=1S/C14H11Cl2N3O4/c1-2-23-14(22)11-9-10(17-18-11)13(21)19(12(9)20)8-4-6(15)3-7(16)5-8/h3-5,9-10,17H,2H2,1H3/t9-,10-/m0/s1
SMILES: CC1([C@@H]2COC3=C([C@@H]2C4=C(O1)OC5=CC=CC=C5C4=O)C6=CC=CC=C6C=C3)C
InChI: InChI=1S/C25H20O4/c1-25(2)17-13-27-19-12-11-14-7-3-4-8-15(14)20(19)21(17)22-23(26)16-9-5-6-10-18(16)28-24(22)29-25/h3-12,17,21H,13H2,1-2H3/t17-,21-/m1/s1
SMILES: C[C@H](CO[C@H]1[C@H]2C[C@H]([C@@H]3[C@@]24C[C@@H]5[C@]3(C(=O)O[C@@H](C5OC(=O)[C@H](C(C)(C)O)N)C4=CO1)C)O)[C@H](C)OC(=O)C
InChI: InChI=1S/C27H39NO10/c1-11(12(2)36-13(3)29)9-34-23-14-7-17(30)20-26(6)15-8-27(14,20)16(10-35-23)19(38-24(26)32)18(15)37-22(31)21(28)25(4,5)33/h10-12,14-15,17-21,23,30,33H,7-9,28H2,1-6H3/t11-,12+,14-,15+,17-,18?,19-,20+,21-,23-,26-,27+/m1/s1
SMILES: CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)OCC(=O)N3CC[C@]4(CCCC[C@H]4C3)O
InChI: InChI=1S/C23H29NO5/c1-14-10-18(21-15(2)16(3)22(26)29-19(21)11-14)28-13-20(25)24-9-8-23(27)7-5-4-6-17(23)12-24/h10-11,17,27H,4-9,12-13H2,1-3H3/t17-,23-/m0/s1
SMILES: C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=COC(=N2)C)/C
InChI: InChI=1S/C26H39NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
SMILES: C[C@@H]1[C@H]2CC3=C([C@@]1(CCN2C[C@@H](C)OC)C)C=C(C=C3)O
InChI: InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13-,17-,18-/m1/s1
SMILES: CCOC(=O)C[C@]12[C@@H]3CCN([C@H]1[C@](C[C@H]3C(=O)N2CCCCOCC4=CC=C(C=C4)OC)(CO)C=O)C(=O)OC(C)(C)C
InChI: InChI=1S/C32H46N2O9/c1-6-42-26(37)18-32-25-13-15-33(29(39)43-30(2,3)4)28(32)31(20-35,21-36)17-24(25)27(38)34(32)14-7-8-16-41-19-22-9-11-23(40-5)12-10-22/h9-12,20,24-25,28,36H,6-8,13-19,21H2,1-5H3/t24-,25-,28+,31+,32+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC3=NC4=C(S3)C=C(C=C4)F
InChI: InChI=1S/C18H18FN3O3S/c19-10-5-6-13-14(9-10)26-18(20-13)21-15(23)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h5-6,9,11-12H,1-4,7-8H2,(H,20,21,23)/t11-,12-/m1/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=C(N(N(C5=O)C6=CC=CC=C6)C)C)CCOCCOCCO
InChI: InChI=1S/C40H43ClN4O9/c1-5-53-40-30(15-17-51-19-20-52-18-16-46)31(35-25(3)43(4)45(39(35)50)28-9-7-6-8-10-28)23-34(54-40)36(47)42-27-12-14-33(24(2)21-27)44-37(48)29-13-11-26(41)22-32(29)38(44)49/h6-14,21-23,30-31,40,46H,5,15-20H2,1-4H3,(H,42,47)/t30-,31-,40+/m0/s1
SMILES: C1C=C2[C@@H](C[C@@H]3[C@H]([C@H]2C4=CC=CC=C4O)C(=O)N(C3=O)C5=CC=C(C=C5)[N+](=O)[O-])[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C32H24N4O9/c37-25-4-2-1-3-21(25)26-20-13-14-22-27(31(40)33(29(22)38)16-5-9-18(10-6-16)35(42)43)23(20)15-24-28(26)32(41)34(30(24)39)17-7-11-19(12-8-17)36(44)45/h1-13,22-24,26-28,37H,14-15H2/t22-,23+,24+,26+,27-,28+/m0/s1
SMILES: C1=CC=C(C=C1)COC(=O)N2[C@@H]([C@H]([C@@H]([C@H](C2O)O)O)O)CO
InChI: InChI=1S/C14H19NO7/c16-6-9-10(17)11(18)12(19)13(20)15(9)14(21)22-7-8-4-2-1-3-5-8/h1-5,9-13,16-20H,6-7H2/t9-,10-,11+,12-,13?/m1/s1
SMILES: C[C@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC=C3C(=O)NC4=C(C=CC(=C4)Cl)C
InChI: InChI=1S/C23H21ClN2O3/c1-13-10-11-15(24)12-18(13)25-21(27)16-7-3-4-9-19(16)26-22(28)17-8-5-6-14(2)20(17)23(26)29/h3-7,9-12,14,17,20H,8H2,1-2H3,(H,25,27)/t14-,17+,20+/m0/s1
SMILES: CC1=CC(=C(C=C1)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)OCC4=CC=CC=C4
InChI: InChI=1S/C22H26O/c1-16-9-10-19(21(2)12-11-18-14-22(18,21)3)20(13-16)23-15-17-7-5-4-6-8-17/h4-10,13,18H,11-12,14-15H2,1-3H3/t18-,21+,22+/m1/s1
SMILES: CCCCCCCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)Br
InChI: InChI=1S/C32H30BrNO4/c1-2-3-4-5-10-18-38-31(37)20-12-11-13-21(19-20)34-29(35)27-26-22-14-6-8-16-24(22)32(33,28(27)30(34)36)25-17-9-7-15-23(25)26/h6-9,11-17,19,26-28H,2-5,10,18H2,1H3/t26?,27-,28+,32?/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)[Se]C3=CC=CC=C3)N)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C33H35NO4Se/c34-30-32(37-23-27-17-9-3-10-18-27)31(36-22-26-15-7-2-8-16-26)29(24-35-21-25-13-5-1-6-14-25)38-33(30)39-28-19-11-4-12-20-28/h1-20,29-33H,21-24,34H2/t29-,30+,31-,32-,33-/m1/s1
SMILES: [2H]C([2H])([2H])C(CC/C=C(\C)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]
InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h8-9,18,21-25,28H,6-7,10-17H2,1-5H3/b19-8+/t21-,22-,23+,24-,25-,26-,27+/m0/s1/i1D3,2D3
SMILES: CC1=CC=C(C=C1)[C@@]23CC[C@@H](C4=CC=CC=C42)[C@@]5([C@H]3CN(C5)C(=O)/C=C/C6=CC=CC=C6OC)C(=O)NCC7=CN=CC=C7
InChI: InChI=1S/C38H37N3O3/c1-26-13-16-29(17-14-26)37-20-19-32(30-10-4-5-11-31(30)37)38(36(43)40-23-27-8-7-21-39-22-27)25-41(24-34(37)38)35(42)18-15-28-9-3-6-12-33(28)44-2/h3-18,21-22,32,34H,19-20,23-25H2,1-2H3,(H,40,43)/b18-15+/t32-,34-,37-,38-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@]([C@@H]3[C@H](O2)OC(O3)(C)C)(C=C)N=C=S)C
InChI: InChI=1S/C15H21NO5S/c1-6-15(16-8-22)10(9-7-17-13(2,3)19-9)18-12-11(15)20-14(4,5)21-12/h6,9-12H,1,7H2,2-5H3/t9-,10-,11+,12-,15+/m1/s1
SMILES: CCOC(=O)CSC1=C([C@@H]([C@@H](C(=O)N1)C#N)C2=CC=CC=C2Cl)C#N
InChI: InChI=1S/C17H14ClN3O3S/c1-2-24-14(22)9-25-17-12(8-20)15(11(7-19)16(23)21-17)10-5-3-4-6-13(10)18/h3-6,11,15H,2,9H2,1H3,(H,21,23)/t11-,15+/m0/s1
SMILES: CN([C@@H]1CCC[C@H]1N2CCCC2)C(=O)/C=C/C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C19H24Cl2N2O/c1-22(17-5-4-6-18(17)23-11-2-3-12-23)19(24)10-8-14-7-9-15(20)16(21)13-14/h7-10,13,17-18H,2-6,11-12H2,1H3/b10-8+/t17-,18-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC[C@@H](C3)CCO)C
InChI: InChI=1S/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16-,17-,18+/m1/s1
SMILES: C1C[C@H]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)C(=O)O
InChI: InChI=1S/C15H22O9/c16-5-8-10(17)11(18)12(19)15(23-8)24-14-9-6(3-4-22-14)1-2-7(9)13(20)21/h3-4,6-12,14-19H,1-2,5H2,(H,20,21)/t6-,7-,8+,9+,10-,11-,12-,14+,15+/m1/s1
SMILES: CCC[C@@H]1CC[C@H]([C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C)O
InChI: InChI=1S/C16H25NO3S/c1-4-5-14-8-11-16(18)13(3)17(14)21(19,20)15-9-6-12(2)7-10-15/h6-7,9-10,13-14,16,18H,4-5,8,11H2,1-3H3/t13-,14+,16+/m0/s1
SMILES: CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C.Cl.[Cl-]
InChI: InChI=1S/C45H80N6O6.2ClH/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47;;/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49);2*1H/t35-,36+,37+,38+,39+,41-,44+,45-;;/m1../s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=CC=C(C=C7)OCCO)C(=O)N(C5=O)C8=CC=C(C=C8)C9=NC1=CC=CC=C1O9
InChI: InChI=1S/C48H40N4O7/c1-28-11-17-32(18-12-28)50-52-45(55)38-27-37-35(42(29-15-21-34(22-16-29)58-26-25-53)48(38,47(52)57)31-7-3-2-4-8-31)23-24-36-41(37)46(56)51(44(36)54)33-19-13-30(14-20-33)43-49-39-9-5-6-10-40(39)59-43/h2-23,36-38,41-42,50,53H,24-27H2,1H3/t36-,37+,38-,41-,42-,48+/m0/s1
SMILES: CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C)C)O
InChI: InChI=1S/C27H44O2Si/c1-8-15-27(28)17-14-24-23-11-9-19-18-20(29-30(6,7)25(2,3)4)10-12-21(19)22(23)13-16-26(24,27)5/h10,12,18,22-24,28H,8-9,11,13-17H2,1-7H3/t22-,23-,24+,26+,27+/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)[C@H]2[C@@H](OC(=O)O2)C3=C(C=C(C=C3C)C)C)C
InChI: InChI=1S/C21H24O3/c1-11-7-13(3)17(14(4)8-11)19-20(24-21(22)23-19)18-15(5)9-12(2)10-16(18)6/h7-10,19-20H,1-6H3/t19-,20-/m0/s1
SMILES: B1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)OC34CC5CC(C3)CC(C5)C4)OCC6=CC=CC=C6)OCC7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C36H41BO6/c1-4-10-25(11-5-1)22-38-33-32-31(24-40-37(43-32)30-14-8-3-9-15-30)41-35(34(33)39-23-26-12-6-2-7-13-26)42-36-19-27-16-28(20-36)18-29(17-27)21-36/h1-15,27-29,31-35H,16-24H2/t27?,28?,29?,31-,32-,33+,34-,35-,36?/m1/s1
SMILES: CC[C@@H]1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O
InChI: InChI=1S/C28H31NO4S/c1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27/h3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3/t19-,27+,28-/m1/s1
SMILES: CC[C@@]12CC(C[C@@H]1C(=C)C(=O)O2)(C(=O)OCC)C(=O)OCC
InChI: InChI=1S/C16H22O6/c1-5-16-9-15(13(18)20-6-2,14(19)21-7-3)8-11(16)10(4)12(17)22-16/h11H,4-9H2,1-3H3/t11-,16-/m1/s1
SMILES: CCOC(=O)[C@@H]1CN(C[C@H]1C2=CC=CC=C2[N+](=O)[O-])C
InChI: InChI=1S/C14H18N2O4/c1-3-20-14(17)12-9-15(2)8-11(12)10-6-4-5-7-13(10)16(18)19/h4-7,11-12H,3,8-9H2,1-2H3/t11-,12+/m0/s1
SMILES: CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O)O
InChI: InChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18-19,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
SMILES: CC1=C(N=C([N+](=C1N)N)SCCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=C\P(=O)(OC)OC)/C4=CSC(=N4)N)SC2)C(=O)O)N
InChI: InChI=1S/C22H28N9O7PS3/c1-9-15(23)29-22(31(26)16(9)24)40-5-4-10-7-41-19-13(18(33)30(19)14(10)20(34)35)28-17(32)11(6-39(36,37-2)38-3)12-8-42-21(25)27-12/h6,8,13,19H,4-5,7,26H2,1-3H3,(H7,23,24,25,27,28,32,34,35)/p+1/b11-6-/t13-,19-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H]([C@H]([C@H]1O)[Se]C2=CC=CC=C2)/C=C/C3=CC=C(C=C3)OC)COCC4=CC=CC=C4
InChI: InChI=1S/C29H32O4Se/c1-21-27(20-32-19-23-9-5-3-6-10-23)33-26(18-15-22-13-16-24(31-2)17-14-22)29(28(21)30)34-25-11-7-4-8-12-25/h3-18,21,26-30H,19-20H2,1-2H3/b18-15+/t21-,26-,27+,28+,29-/m1/s1
SMILES: C1=CC=C2C3[C@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CC(=O)NC6=CC(=CC=C6)Cl
InChI: InChI=1S/C26H19ClN2O3/c27-14-6-5-7-15(12-14)28-20(30)13-29-25(31)23-21-16-8-1-2-9-17(16)22(24(23)26(29)32)19-11-4-3-10-18(19)21/h1-12,21-24H,13H2,(H,28,30)/t21?,22?,23-,24-/m0/s1
SMILES: CC1=CC(=CC=C1)OS(=O)(=O)NC(=O)OC[C@H]2CCC[NH+]3[C@@H]2CCCC3
InChI: InChI=1S/C18H26N2O5S/c1-14-6-4-8-16(12-14)25-26(22,23)19-18(21)24-13-15-7-5-11-20-10-3-2-9-17(15)20/h4,6,8,12,15,17H,2-3,5,7,9-11,13H2,1H3,(H,19,21)/p+1/t15-,17-/m1/s1
SMILES: CCCCCCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C
InChI: InChI=1S/C26H40O4/c1-4-5-6-7-16-29-24(28)30-23-11-10-21-20-9-8-18-17-19(27)12-14-25(18,2)22(20)13-15-26(21,23)3/h12,14,18,20-23H,4-11,13,15-17H2,1-3H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1
SMILES: C1C[C@@H]2[C@H]3[C@H]([C@H](N2C1)C(=O)C4=CC=CC=C4)C(=O)N(C3=O)C5=CC(=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C22H19N3O5/c26-20(13-6-2-1-3-7-13)19-18-17(16-10-5-11-23(16)19)21(27)24(22(18)28)14-8-4-9-15(12-14)25(29)30/h1-4,6-9,12,16-19H,5,10-11H2/t16-,17+,18-,19+/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)C2=C(ON=C2C)N
InChI: InChI=1S/C16H25N3O4/c1-8-6-5-7-12(9(8)2)18-15(20)11(4)22-16(21)13-10(3)19-23-14(13)17/h8-9,11-12H,5-7,17H2,1-4H3,(H,18,20)/t8-,9-,11+,12-/m0/s1
SMILES: CCC/C=C\1/CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C
InChI: InChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h5,14,18-21H,3-4,6-13H2,1-2H3/b16-5-/t18-,19+,20+,21-,22+/m0/s1
SMILES: [B-](OC[C+]1CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1C=O)C=O)(C)C)C)(F)(F)F
InChI: InChI=1S/C20H30BF3O3/c1-18(2)8-4-9-19(3)16(18)7-10-20(13-26)15(11-25)14(5-6-17(19)20)12-27-21(22,23)24/h11,13,15-17H,4-10,12H2,1-3H3/t15-,16+,17-,19+,20-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@@H]3[C@H]([C@@H](C(=O)O3)P(C4=CC=CC=C4)C5=CC=CC=C5)P(C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C44H42O3P2Si/c1-44(2,3)50(38-30-18-8-19-31-38,39-32-20-9-21-33-39)47-43-41(49(36-26-14-6-15-27-36)37-28-16-7-17-29-37)40(42(45)46-43)48(34-22-10-4-11-23-34)35-24-12-5-13-25-35/h4-33,40-41,43H,1-3H3/t40-,41-,43+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24?/m1/s1
SMILES: CCCCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)CO)OC)C(=O)NCCO)C(=O)CCOC
InChI: InChI=1S/C27H41IN2O8/c1-4-5-6-7-10-30(24(33)8-12-36-2)21-15-19(27(35)29-9-11-31)16-22(25(21)34)38-26-20(28)13-18(17-32)14-23(26)37-3/h13-14,16,21-22,25,31-32,34H,4-12,15,17H2,1-3H3,(H,29,35)/t21-,22+,25+/m1/s1
SMILES: CCC1=CC=C(C=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=C(C=C(C=C6)O)Cl)Cl)C)Cl
InChI: InChI=1S/C29H25Cl3N2O5/c1-3-14-4-6-15(7-5-14)34-24(36)19-11-10-17-20(22(19)25(34)37)13-28(31)26(38)33(2)27(39)29(28,32)23(17)18-9-8-16(35)12-21(18)30/h4-10,12,19-20,22-23,35H,3,11,13H2,1-2H3/t19-,20+,22-,23+,28+,29-/m0/s1
SMILES: COC1=C(C=CC(=C1)/C=[13CH]\[13CH2]O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m1/s1/i2+1,6+1
SMILES: CC[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C17H20N2O5/c1-4-17(16(23)24-3)12-11(14(21)19(2)15(12)22)13(18-17)9-5-7-10(20)8-6-9/h5-8,11-13,18,20H,4H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
SMILES: CC[C@@]1([C@H]2CCC(=O)N2C[C@@H]1OC(=O)C)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C19H25NO5/c1-5-19(13-6-7-14(23-3)15(10-13)24-4)16-8-9-18(22)20(16)11-17(19)25-12(2)21/h6-7,10,16-17H,5,8-9,11H2,1-4H3/t16-,17+,19+/m1/s1
SMILES: CCN(CC)C(=O)C1=CN(C2=NC=NC(=C12)NCC(=O)NC3=CC=CC=C3)C4[C@@H]([C@@H]([C@H](O4)C)O)O
InChI: InChI=1S/C24H30N6O5/c1-4-29(5-2)23(34)16-12-30(24-20(33)19(32)14(3)35-24)22-18(16)21(26-13-27-22)25-11-17(31)28-15-9-7-6-8-10-15/h6-10,12-14,19-20,24,32-33H,4-5,11H2,1-3H3,(H,28,31)(H,25,26,27)/t14-,19-,20-,24?/m1/s1
SMILES: CCOC(=O)N1[C@@H]([C@@H](C2=C1C=C(C=C2)C(F)(F)F)CN(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)C)C
InChI: InChI=1S/C25H23F9N2O3/c1-4-39-22(38)36-13(2)20(19-6-5-16(10-21(19)36)23(26,27)28)12-35(14(3)37)11-15-7-17(24(29,30)31)9-18(8-15)25(32,33)34/h5-10,13,20H,4,11-12H2,1-3H3/t13-,20+/m1/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1C2=COC3=C2N=C(N=C3N)N)CO)O)O
InChI: InChI=1S/C12H16N4O5/c1-12(19)8(18)5(2-17)21-9(12)4-3-20-7-6(4)15-11(14)16-10(7)13/h3,5,8-9,17-19H,2H2,1H3,(H4,13,14,15,16)/t5-,8-,9+,12-/m1/s1
SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)NC6=CC=C(C=C6)O[C@@H]7[C@H]([C@@H](C([C@@H](O7)C)O)OC)O
InChI: InChI=1S/C44H52N6O12/c1-6-44(29-19-32-34-25(18-24-10-7-8-11-30(24)47-34)20-50(32)39(54)28(29)21-59-42(44)56)62-40(55)33(22(2)3)49-38(53)31(12-9-17-45)48-43(57)46-26-13-15-27(16-14-26)61-41-36(52)37(58-5)35(51)23(4)60-41/h7-8,10-11,13-16,18-19,22-23,31,33,35-37,41,51-52H,6,9,12,17,20-21,45H2,1-5H3,(H,49,53)(H2,46,48,57)/t23-,31-,33-,35?,36-,37+,41+,44-/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OCC2=CC[C@H]3C[C@@H]2C3(C)C)CO
InChI: InChI=1S/C22H32O9/c1-11(24)28-18-17(9-23)31-21(20(30-13(3)26)19(18)29-12(2)25)27-10-14-6-7-15-8-16(14)22(15,4)5/h6,15-21,23H,7-10H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+/m0/s1
SMILES: CC(C)[C@@H]1C[C@H]([C@@]2(CCC[C@@]3([C@@]2(C1)O3)C)C)[Si](C)(C)C
InChI: InChI=1S/C18H34OSi/c1-13(2)14-11-15(20(5,6)7)16(3)9-8-10-17(4)18(16,12-14)19-17/h13-15H,8-12H2,1-7H3/t14-,15-,16+,17-,18+/m1/s1
SMILES: C1[C@H](N(C[C@H]([C@H]1O)O)C[C@@H]([C@@H](CO)OS(=O)(=O)O)O)CO
InChI: InChI=1S/C10H21NO9S/c12-4-6-1-7(14)8(15)2-11(6)3-9(16)10(5-13)20-21(17,18)19/h6-10,12-16H,1-5H2,(H,17,18,19)/t6-,7-,8+,9-,10+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1CN3C[C@H]4CC=C[C@@H]4C5=CC=CC2=C53
InChI: InChI=1S/C18H19N/c1-4-12-10-19-11-13-5-2-7-15(13)17-9-3-8-16(18(17)19)14(12)6-1/h1-3,6-9,12-15H,4-5,10-11H2/t12-,13-,14-,15+/m1/s1
SMILES: C[C@H]([C@H]1[C@@H]2[C@@H](NN=C2OC(=C1C#N)N)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C21H20N4O/c1-13(14-8-4-2-5-9-14)17-16(12-22)20(23)26-21-18(17)19(24-25-21)15-10-6-3-7-11-15/h2-11,13,17-19,24H,23H2,1H3/t13-,17+,18+,19-/m0/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1OS(=O)(=O)O)C)CC[C@@H]4[C@@]3(C[C@@H]([C@H]4[C@H](CCCC(C)C)C(=O)NCCN(CCN)CCN)OC(=O)C)C)C
InChI: InChI=1S/C37H68N4O7S/c1-24(2)9-8-10-27(34(43)40-19-22-41(20-17-38)21-18-39)33-29-11-12-32-35(5)15-14-30(48-49(44,45)46)25(3)28(35)13-16-36(32,6)37(29,7)23-31(33)47-26(4)42/h24-25,27-33H,8-23,38-39H2,1-7H3,(H,40,43)(H,44,45,46)/t25-,27-,28-,29-,30+,31-,32-,33-,35-,36-,37-/m0/s1
SMILES: C[C@@]12[C@@H](CC=C([C@@H]1C3=C(C=C(C=C3)OC)O)C=C)C(=O)N(C2=O)C4=CC=CC=C4
InChI: InChI=1S/C24H23NO4/c1-4-15-10-13-19-22(27)25(16-8-6-5-7-9-16)23(28)24(19,2)21(15)18-12-11-17(29-3)14-20(18)26/h4-12,14,19,21,26H,1,13H2,2-3H3/t19-,21+,24+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)CN3C(=O)[C@@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5
InChI: InChI=1S/C26H25N3O4/c1-15(16-7-3-2-4-8-16)27-24(31)19-9-5-6-10-20(19)28-21(30)14-29-25(32)22-17-11-12-18(13-17)23(22)26(29)33/h2-12,15,17-18,22-23H,13-14H2,1H3,(H,27,31)(H,28,30)/t15-,17-,18+,22+,23-/m0/s1