EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C(=C([C@]2([C@@]1(C(=C(C2)[N+](=O)[O-])N)C#N)C#N)N)[N+](=O)[O-]
InChI: InChI=1S/C10H8N6O4/c11-3-9-1-5(15(17)18)7(13)10(9,4-12)2-6(8(9)14)16(19)20/h1-2,13-14H2/t9-,10-/m1/s1
SMILES: CCSC1=C(C[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)C(=O)OC
InChI: InChI=1S/C31H52O2S/c1-8-34-28-18-22-12-13-23-26-15-14-25(21(4)11-9-10-20(2)3)30(26,5)17-16-27(23)31(22,6)19-24(28)29(32)33-7/h20-23,25-27H,8-19H2,1-7H3/t21-,22+,23+,25-,26+,27+,30-,31+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CC2=C(C=C(C=C2)Cl)Cl
InChI: InChI=1S/C18H23Cl2NO3/c1-11-4-3-5-16(12(11)2)21-17(22)10-24-18(23)8-13-6-7-14(19)9-15(13)20/h6-7,9,11-12,16H,3-5,8,10H2,1-2H3,(H,21,22)/t11-,12-,16-/m1/s1
SMILES: C[C@@H](C(=O)O[C@@H]1CCCC[C@H]1C2=CC=CC=C2)C(C)(C(=O)O[C@@H]3CCCC[C@H]3C4=CC=CC=C4)[Se]C5=CC=CC=C5
InChI: InChI=1S/C36H42O4Se/c1-26(34(37)39-32-24-14-12-22-30(32)27-16-6-3-7-17-27)36(2,41-29-20-10-5-11-21-29)35(38)40-33-25-15-13-23-31(33)28-18-8-4-9-19-28/h3-11,16-21,26,30-33H,12-15,22-25H2,1-2H3/t26-,30-,31-,32+,33+,36?/m0/s1
SMILES: CC1(CC2=C([C@H]3C[C@@](O2)([C@@H]4OC[C@H]3O4)O)C(=O)C1)C
InChI: InChI=1S/C14H18O5/c1-13(2)4-8(15)11-7-3-14(16,19-9(11)5-13)12-17-6-10(7)18-12/h7,10,12,16H,3-6H2,1-2H3/t7-,10+,12+,14+/m0/s1
SMILES: CO[C@@H]1C(=C)[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C29H32O5/c1-22-27(32-19-24-14-8-4-9-15-24)28(33-20-25-16-10-5-11-17-25)26(34-29(22)30-2)21-31-18-23-12-6-3-7-13-23/h3-17,26-29H,1,18-21H2,2H3/t26-,27-,28-,29+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@H](N(N2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H52N2O16/c1-17(36)43-16-22-24(44-18(2)37)25(45-19(3)38)26(46-20(4)39)28(47-22)48-23-15-14-21(27(40)49-31(5,6)7)34(29(41)50-32(8,9)10)35(23)30(42)51-33(11,12)13/h21-26,28H,14-16H2,1-13H3/t21-,22+,23-,24+,25-,26+,28-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=S)NNC(=O)COC2=CC=C(C=C2)OC
InChI: InChI=1S/C18H27N3O3S/c1-12-5-4-6-16(13(12)2)19-18(25)21-20-17(22)11-24-15-9-7-14(23-3)8-10-15/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,20,22)(H2,19,21,25)/t12-,13+,16+/m0/s1
SMILES: CC1=C(N=C(N1)C)[C@@H]2[C@H](C2(C)C)C3=CC(=CC=C3)Cl
InChI: InChI=1S/C16H19ClN2/c1-9-15(19-10(2)18-9)14-13(16(14,3)4)11-6-5-7-12(17)8-11/h5-8,13-14H,1-4H3,(H,18,19)/t13-,14+/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=NC(=O)CCC(=O)O)N2C3=CC=CC=C3F
InChI: InChI=1S/C15H15FN2O5S2/c16-9-3-1-2-4-10(9)18-11-7-25(22,23)8-12(11)24-15(18)17-13(19)5-6-14(20)21/h1-4,11-12H,5-8H2,(H,20,21)/t11-,12+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](NN([C@@H]3C2=O)CC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C25H23N3O2/c1-17-12-14-20(15-13-17)28-24(29)21-22(19-10-6-3-7-11-19)26-27(23(21)25(28)30)16-18-8-4-2-5-9-18/h2-15,21-23,26H,16H2,1H3/t21-,22-,23+/m1/s1
SMILES: C[C@]12[C@@H](C(=O)O[C@H]1N(C3=CC=CC=C23)C(=O)OC)C(=O)OC
InChI: InChI=1S/C15H15NO6/c1-15-8-6-4-5-7-9(8)16(14(19)21-3)13(15)22-12(18)10(15)11(17)20-2/h4-7,10,13H,1-3H3/t10-,13-,15+/m1/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)N(C(=O)N2C3=CC=C(C=C3)Cl)C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C21H17ClN2O3S/c22-15-8-10-16(11-9-15)23-19-12-28(26,27)13-20(19)24(21(23)25)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,19-20H,12-13H2/t19-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2[C@H](N2C3(C4=CC=CC=C4C5=CC=CC=C53)C6=CC=CC=C6)C(=O)OC
InChI: InChI=1S/C31H27NO5S/c1-21-16-18-23(19-17-21)38(34,35)37-20-28-29(30(33)36-2)32(28)31(22-10-4-3-5-11-22)26-14-8-6-12-24(26)25-13-7-9-15-27(25)31/h3-19,28-29H,20H2,1-2H3/t28-,29-,32?/m0/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4[C@](C3[C@@H]([C@@]5(C2(C)C)C([C@@H]1OC(=O)[C@@](C)([C@@H](C(F)(F)F)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C42H50F3NO17/c1-18-24-26(57-19(2)47)28(50)38(9)22(49)16-23-40(17-56-23,61-20(3)48)27(38)30(59-31(51)21-14-12-11-13-15-21)41(37(24,7)8)29(60-35(54)63-41)25(18)58-33(52)39(10,55)32(42(43,44)45)46-34(53)62-36(4,5)6/h11-15,22-23,25-27,29-30,32,49,55H,16-17H2,1-10H3,(H,46,53)/t22-,23?,25+,26+,27?,29?,30-,32-,38+,39+,40-,41+/m0/s1
SMILES: CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4CO[C@@]5([C@@H]4C3=O)C=C(C(=CC5=O)OC)OC)C
InChI: InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=S)NNC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3)C
InChI: InChI=1S/C22H31N5OS/c1-14-9-8-12-19(15(14)2)23-22(29)25-24-21(28)20-16(3)26-27(17(20)4)13-18-10-6-5-7-11-18/h5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3,(H,24,28)(H2,23,25,29)/t14-,15+,19+/m1/s1
SMILES: CC(C)(C)[C@H]1CC=C2[C@H](C1)[C@H](C(=C(C2(C#N)C#N)N)C#N)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C23H23ClN4/c1-22(2,3)15-6-9-19-17(10-15)20(14-4-7-16(24)8-5-14)18(11-25)21(28)23(19,12-26)13-27/h4-5,7-9,15,17,20H,6,10,28H2,1-3H3/t15-,17-,20+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC(=C(C=C4)Cl)Cl)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C27H17Cl2NO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)15-10-11-18(28)19(29)12-15)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: CCC(=O)[C@H]1[C@H](CC2CCC1N2CCCN(CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)NCCS(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=C(C=C9)F
InChI: InChI=1S/C62H66FN3O2S2/c1-2-59(67)61-57(48-34-36-52(63)37-35-48)46-53-38-39-58(61)66(53)42-21-41-65(43-44-69-62(49-22-9-3-10-23-49,50-24-11-4-12-25-50)51-26-13-5-14-27-51)47-60(68)64-40-45-70(54-28-15-6-16-29-54,55-30-17-7-18-31-55)56-32-19-8-20-33-56/h3-20,22-37,53,57-58,61H,2,21,38-47H2,1H3,(H,64,68)/t53?,57-,58?,61+/m1/s1
SMILES: C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C24H21F3N2O8S/c25-24(26,27)38(33,34)37-18-12-11-17-20(28-19(30)14-35-16-9-5-2-6-10-16)22(31)29(17)21(18)23(32)36-13-15-7-3-1-4-8-15/h1-10,17,20H,11-14H2,(H,28,30)/t17-,20+/m1/s1
SMILES: COC[C@]12[C@H]([C@@H]([C@@H]([C@H](O1)CO2)OC)OC)OC
InChI: InChI=1S/C11H20O6/c1-12-6-11-10(15-4)9(14-3)8(13-2)7(17-11)5-16-11/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10+,11-/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOCC3=CC=C(C=C3)[N+](=O)[O-])C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OC7=CC(=C(C=C7)C)C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C62H80FN3O10/c1-5-7-8-9-10-11-12-13-14-19-37-72-61(69)65(42-46-23-27-49(63)28-24-46)58-41-56(64-74-43-47-25-29-50(30-26-47)66(70)71)54-39-48(20-15-17-34-67)53(21-16-18-35-68)59-55-40-52(75-51-31-22-44(3)45(4)38-51)32-33-57(55)76-62(58,60(54)59)73-36-6-2/h6,22-33,38-40,48,53,58-60,67-68H,2,5,7-21,34-37,41-43H2,1,3-4H3/t48-,53+,58-,59+,60+,62+/m0/s1
SMILES: CCCCC[C@@H]1[C@]2([C@@]1([C@@]3([NH+]=C2N)OC[C@@H](O3)C)C#N)C#N
InChI: InChI=1S/C15H20N4O2/c1-3-4-5-6-11-13(8-16)12(18)19-15(14(11,13)9-17)20-7-10(2)21-15/h10-11H,3-7H2,1-2H3,(H2,18,19)/p+1/t10-,11+,13+,14+,15+/m0/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C4=CC=CC=C4
InChI: InChI=1S/C18H15ClN2O3/c19-13-9-14(22)17-15(18(13)21(23)24)11-7-4-8-12(11)16(20-17)10-5-2-1-3-6-10/h1-7,9,11-12,16,20,22H,8H2/t11-,12+,16+/m1/s1
SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)N
InChI: InChI=1S/C35H58N10O13S/c1-18(2)11-19(12-26(48)45-58)32(54)42-22(16-46)34(56)41-21(13-29(51)52)33(55)39-14-27(49)38-15-28(50)40-20(31(36)53)7-5-6-10-37-25(47)9-4-3-8-24-30-23(17-59-24)43-35(57)44-30/h18-24,30,46,58H,3-17H2,1-2H3,(H2,36,53)(H,37,47)(H,38,49)(H,39,55)(H,40,50)(H,41,56)(H,42,54)(H,45,48)(H,51,52)(H2,43,44,57)/t19?,20-,21-,22-,23-,24-,30-/m0/s1
SMILES: CN(C)CCOC1=CC=CC2=C1[C@@]3([C@@H](C[C@H]([C@@]3(O2)C4=CC=C(C=C4)Cl)C5=CC=CC=C5)O)O
InChI: InChI=1S/C27H28ClNO4/c1-29(2)15-16-32-22-9-6-10-23-25(22)26(31)24(30)17-21(18-7-4-3-5-8-18)27(26,33-23)19-11-13-20(28)14-12-19/h3-14,21,24,30-31H,15-17H2,1-2H3/t21-,24+,26+,27-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCCCCCCCC=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C41H88O6Si4/c1-22-23-24-25-26-27-28-29-30-31-42-37-36(47-51(20,21)41(11,12)13)35(46-50(18,19)40(8,9)10)34(45-49(16,17)39(5,6)7)33(44-37)32-43-48(14,15)38(2,3)4/h22,33-37H,1,23-32H2,2-21H3/t33-,34-,35+,36-,37-/m1/s1
SMILES: C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C18H21N5O6/c24-7-11-13(25)14(26)15(27)18(28-11)29-23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18?/m1/s1
SMILES: CCOC(=O)[C@@H]1C[C@H]1[C@@H](C(=C)CN[C@@H](C)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C24H29NO4S/c1-4-29-24(26)22-15-21(22)23(30(27,28)20-13-9-6-10-14-20)17(2)16-25-18(3)19-11-7-5-8-12-19/h5-14,18,21-23,25H,2,4,15-16H2,1,3H3/t18-,21+,22+,23+/m0/s1
SMILES: CC1=NSC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C10H13N3O4S/c1-4-6-10(18-12-4)13(3-11-6)9-8(16)7(15)5(2-14)17-9/h3,5,7-9,14-16H,2H2,1H3/t5-,7-,8-,9-/m1/s1
SMILES: CC[C@@]1(C=[N+](O[C@@H]([C@@H]1OC(=O)C)OC2CCCC2(C3=CC=CC=C3)C4=CC=CC=C4)[O-])CC5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C34H39NO7/c1-5-33(22-25-18-19-28(38-3)29(21-25)39-4)23-35(37)42-32(31(33)40-24(2)36)41-30-17-12-20-34(30,26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-11,13-16,18-19,21,23,30-32H,5,12,17,20,22H2,1-4H3/t30?,31-,32-,33-/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCCOC)C(=O)NC(C)C)O)C3=C(C=C(C[C@H](CC1)O)C=C3)C(=O)C4=CC=C(O4)C5=C(C=CC(=C5)C(F)(F)F)Cl)C
InChI: InChI=1S/C42H52ClF3N2O6/c1-26(2)47-39(51)48(20-7-21-53-5)25-41(52)19-17-34-31-13-10-28(22-30(49)12-9-27(3)8-6-18-40(34,41)4)23-32(31)38(50)37-16-15-36(54-37)33-24-29(42(44,45)46)11-14-35(33)43/h8,10-11,13-16,23-24,26,30,34,49,52H,6-7,9,12,17-22,25H2,1-5H3,(H,47,51)/t30-,34-,40-,41+/m0/s1
SMILES: CS(=O)(=O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)C=C3
InChI: InChI=1S/C10H11NO4S/c1-16(14,15)11-9(12)7-5-2-3-6(4-5)8(7)10(11)13/h2-3,5-8H,4H2,1H3/t5-,6+,7-,8+
SMILES: COC1=CC(=C(C=C1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)OC
InChI: InChI=1S/C17H21NO5/c1-22-11-5-6-12(13(8-11)23-2)18-16(19)14-9-3-4-10(7-9)15(14)17(20)21/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t9-,10+,14+,15+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O
InChI: InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6+,7+,8-,10-/m0/s1
SMILES: CCC[C@@H]1CC[C@@H](C[C@H]1C)C2=CC=C(C=C2)C3=NC=C(C=C3)CC
InChI: InChI=1S/C23H31N/c1-4-6-19-8-13-22(15-17(19)3)20-9-11-21(12-10-20)23-14-7-18(5-2)16-24-23/h7,9-12,14,16-17,19,22H,4-6,8,13,15H2,1-3H3/t17-,19-,22+/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)Cl)C=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C41H39ClO6/c42-36-22-21-34(23-35(36)24-43)38-40(46-27-32-17-9-3-10-18-32)41(47-28-33-19-11-4-12-20-33)39(45-26-31-15-7-2-8-16-31)37(48-38)29-44-25-30-13-5-1-6-14-30/h1-24,37-41H,25-29H2/t37-,38+,39-,40+,41+/m1/s1
SMILES: C[C@H](CCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)CNC(=O)[C@@H]5CCCN5C(=O)OC(C)(C)C)C)C
InChI: InChI=1S/C38H62N2O5/c1-24(2)11-12-25(3)29-15-16-30-28-14-13-26-22-27(17-19-37(26,7)31(28)18-20-38(29,30)8)44-33(41)23-39-34(42)32-10-9-21-40(32)35(43)45-36(4,5)6/h13,24-25,27-32H,9-12,14-23H2,1-8H3,(H,39,42)/t25-,27-,28+,29-,30+,31+,32+,37+,38-/m1/s1
SMILES: CCC(C)C(C(=O)O[C@H]1CC[C@]2(C(C1)CCC3C2CC[C@]4(C3CC5C4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C)N
InChI: InChI=1S/C33H55NO4/c1-7-20(3)29(34)30(35)37-23-11-13-31(5)22(16-23)8-9-24-25(31)12-14-32(6)26(24)17-27-28(32)21(4)33(38-27)15-10-19(2)18-36-33/h19-29H,7-18,34H2,1-6H3/t19-,20?,21+,22?,23+,24?,25?,26?,27?,28?,29?,31+,32+,33-/m1/s1
SMILES: CCCCC[C@]1(C[C@@H]1/C=C\CCCCO[Si](C)(C)C(C)(C)C)C=C(C)C
InChI: InChI=1S/C24H46OSi/c1-9-10-14-17-24(19-21(2)3)20-22(24)16-13-11-12-15-18-25-26(7,8)23(4,5)6/h13,16,19,22H,9-12,14-15,17-18,20H2,1-8H3/b16-13-/t22-,24+/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C
InChI: InChI=1S/C19H27NO2/c1-5-22-15-8-6-13(7-9-15)17(21)20-16-12-14-10-11-19(16,4)18(14,2)3/h6-9,14,16H,5,10-12H2,1-4H3,(H,20,21)/t14-,16-,19+/m1/s1
SMILES: C[C@H]1C[C@]([C@@H](C[NH+]1CC(C)C)C)(C2=CC=CC=C2)O
InChI: InChI=1S/C17H27NO/c1-13(2)11-18-12-14(3)17(19,10-15(18)4)16-8-6-5-7-9-16/h5-9,13-15,19H,10-12H2,1-4H3/p+1/t14-,15+,17+/m1/s1
SMILES: CCCCCOC(=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/C30H26BrNO4/c1-2-3-8-16-36-29(35)18-10-9-11-19(17-18)32-27(33)25-24-20-12-4-6-14-22(20)30(31,26(25)28(32)34)23-15-7-5-13-21(23)24/h4-7,9-15,17,24-26H,2-3,8,16H2,1H3/t24?,25-,26+,30?/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)N2C3=CC=C(C=C3)OC)OC(=O)C
InChI: InChI=1S/C19H19NO4/c1-12-4-6-14(7-5-12)17-18(24-13(2)21)19(22)20(17)15-8-10-16(23-3)11-9-15/h4-11,17-18H,1-3H3/t17-,18-/m0/s1
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Br
InChI: InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@]2(C#CC4=CC=C(C=C4)CNCCN)O)CCC5=C3C=CC(=C5)O.[Cl-].[Cl-].[Pt+2]
InChI: InChI=1S/C29H36N2O2.2ClH.Pt/c1-28-13-11-25-24-9-7-23(32)18-22(24)6-8-26(25)27(28)12-15-29(28,33)14-10-20-2-4-21(5-3-20)19-31-17-16-30;;;/h2-5,7,9,18,25-27,31-33H,6,8,11-13,15-17,19,30H2,1H3;2*1H;/q;;;+2/p-2/t25?,26?,27?,28-,29-;;;/m0.../s1
SMILES: CCN(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)/t16-,17+
SMILES: CC1=CC=C(C=C1)C(=O)COC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)C4=CC=CC=C4
InChI: InChI=1S/C24H24O4/c1-15-7-9-16(10-8-15)20(25)14-28-24(27)22-19-12-11-18(13-19)21(22)23(26)17-5-3-2-4-6-17/h2-10,18-19,21-22H,11-14H2,1H3/t18-,19+,21-,22-/m0/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=N\NC(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C
InChI: InChI=1S/C18H21N3O4S/c1-12-9-16(12)17-8-7-14(25-17)11-19-20-18(22)13-5-4-6-15(10-13)26(23,24)21(2)3/h4-8,10-12,16H,9H2,1-3H3,(H,20,22)/b19-11-/t12-,16-/m0/s1
SMILES: CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C
InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11?,14-/m1/s1
SMILES: C1=NC(=C(C(=N1)N[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)[N+](=O)[O-])N
InChI: InChI=1S/C9H12FN5O5/c10-4-6(17)3(1-16)20-9(4)14-8-5(15(18)19)7(11)12-2-13-8/h2-4,6,9,16-17H,1H2,(H3,11,12,13,14)/t3-,4+,6-,9-/m1/s1
SMILES: C/C(=C\I)/[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O
InChI: InChI=1S/C37H39IO6/c1-28(22-38)37(39)36(43-26-32-20-12-5-13-21-32)35(42-25-31-18-10-4-11-19-31)34(41-24-30-16-8-3-9-17-30)33(44-37)27-40-23-29-14-6-2-7-15-29/h2-22,33-36,39H,23-27H2,1H3/b28-22+/t33-,34-,35+,36-,37+/m1/s1
SMILES: CCCOC1=C(C=C(C(=C1)Cl)[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=CC=C3C(=O)OC)OC
InChI: InChI=1S/C24H26ClN3O6/c1-5-10-34-19-12-16(25)15(11-18(19)32-3)21-20(13(2)26-24(31)28-21)22(29)27-17-9-7-6-8-14(17)23(30)33-4/h6-9,11-12,20-21H,2,5,10H2,1,3-4H3,(H,27,29)(H2,26,28,31)/t20-,21+/m1/s1
SMILES: C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)[C@H]3C[C@@H]3C4=CC=C(C=C4)F
InChI: InChI=1S/C20H20ClFN2O/c21-15-2-1-3-17(12-15)23-8-10-24(11-9-23)20(25)19-13-18(19)14-4-6-16(22)7-5-14/h1-7,12,18-19H,8-11,13H2/t18-,19+/m1/s1
SMILES: C[C@@H]1CC[C@H](C2([C@H]1CCC3(OCC(CO3)(C)C)C)OC(OO2)[Si](C)(C)C)CC(=O)NCC(C)C
InChI: InChI=1S/C26H49NO6Si/c1-18(2)15-27-22(28)14-20-11-10-19(3)21(26(20)31-23(32-33-26)34(7,8)9)12-13-25(6)29-16-24(4,5)17-30-25/h18-21,23H,10-17H2,1-9H3,(H,27,28)/t19-,20+,21+,23?,26?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=O)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H35NO18/c1-11(30)37-8-18-21(22(40-14(4)33)24(42-16(6)35)26(44-18)28-10-29)46-27-25(43-17(7)36)23(41-15(5)34)20(39-13(3)32)19(45-27)9-38-12(2)31/h18-27H,8-9H2,1-7H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
SMILES: C[N+]1=CC=CC(=C1)[C@H]2[C@@H]3CCCC=C3[C@@H]4CCCC[C@H]4O2
InChI: InChI=1S/C19H26NO/c1-20-12-6-7-14(13-20)19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h6-8,12-13,16-19H,2-5,9-11H2,1H3/q+1/t16-,17+,18+,19-/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CCC)C(=O)OCCOCC6=CC=CC=C6)OCC=C
InChI: InChI=1S/C60H85N3O10/c1-4-7-8-9-10-11-12-13-14-23-34-61-58(66)72-49-32-33-54-52(42-49)56-50(31-22-25-37-65)48(30-21-24-36-64)41-51-53(62-71-45-47-28-19-16-20-29-47)43-55(60(73-54,57(51)56)70-38-6-3)63(35-5-2)59(67)69-40-39-68-44-46-26-17-15-18-27-46/h6,15-20,26-29,32-33,41-42,48,50,55-57,64-65H,3-5,7-14,21-25,30-31,34-40,43-45H2,1-2H3,(H,61,66)/t48-,50+,55-,56+,57+,60+/m0/s1
SMILES: CCCN1C(=O)C=CC(=N1)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C#N)(COC)COC)O
InChI: InChI=1S/C21H26N4O5/c1-4-9-25-18(26)8-7-17(24-25)23-19-15-10-14(11-22)5-6-16(15)30-21(12-28-2,13-29-3)20(19)27/h5-8,10,19-20,27H,4,9,12-13H2,1-3H3,(H,23,24)/t19-,20+/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=C4CNC(=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)23-8-6-21(18-39)7-9-23)24-12-10-22(11-13-24)26-5-3-2-4-25(26)16-36-28(40)14-15-29(41)42/h2-13,19-20,27,30,33,39H,14-18H2,1H3,(H,36,40)(H,41,42)/t20-,27+,30+,33+/m1/s1
SMILES: CC1=C(C[C@@H]([C@@H](C1)C(=O)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3)C(=O)[O-])C
InChI: InChI=1S/C23H30N2O3/c1-17-15-20(21(23(27)28)16-18(17)2)22(26)25-13-11-24(12-14-25)10-6-9-19-7-4-3-5-8-19/h3-9,20-21H,10-16H2,1-2H3,(H,27,28)/b9-6+/t20-,21+/m1/s1
SMILES: C[C@H]1[C@@H](O[C@@H]([NH+]1C)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI: InChI=1S/C17H18ClNO/c1-12-16(13-6-4-3-5-7-13)20-17(19(12)2)14-8-10-15(18)11-9-14/h3-12,16-17H,1-2H3/p+1/t12-,16+,17+/m0/s1
SMILES: C1[C@@H]2CC3(C[C@@H]2CC1C3)C4=CC(=O)C5=C(O4)C=CC(=C5)OC(=O)C67C[C@H]8CC(C6)C[C@H]8C7
InChI: InChI=1S/C28H30O4/c29-23-8-25(27-9-15-3-17(11-27)18(4-15)12-27)32-24-2-1-21(7-22(23)24)31-26(30)28-10-16-5-19(13-28)20(6-16)14-28/h1-2,7-8,15-20H,3-6,9-14H2/t15?,16?,17-,18+,19-,20+,27?,28?
SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)S)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H36O17S/c1-10(27)34-8-17-19(36-12(3)29)21(37-13(4)30)23(39-15(6)32)25(41-17)43-20-18(9-35-11(2)28)42-26(44)24(40-16(7)33)22(20)38-14(5)31/h17-26,44H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26+/m1/s1
SMILES: COC1=CC(=CC2=C1N[C@H]([C@@H]3[C@@H]2C=CC3)C4=CC=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H18N2O3/c1-24-17-11-13(21(22)23)10-16-14-8-5-9-15(14)18(20-19(16)17)12-6-3-2-4-7-12/h2-8,10-11,14-15,18,20H,9H2,1H3/t14-,15-,18-/m0/s1
SMILES: C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC=CC(=N3)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C26H19F9N2O2/c1-13-4-3-5-21(36-13)20-7-6-17(24(27,28)29)10-16(20)12-37-14(2)22(39-23(37)38)15-8-18(25(30,31)32)11-19(9-15)26(33,34)35/h3-11,14,22H,12H2,1-2H3/t14-,22-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCCCC4=CC=CC=C4)CO)O
InChI: InChI=1S/C24H30N2O5/c27-16-21-20(28)14-22(31-21)26-15-18-13-19(30-23(18)25-24(26)29)12-8-3-1-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13,15,20-22,27-28H,1-3,5,8-9,12,14,16H2/t20-,21+,22+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)NC(=O)N2
InChI: InChI=1S/C16H27N3O7S/c20-5-8-13(22)14(23)12(15(24)26-8)18-10(21)4-2-1-3-9-11-7(6-27-9)17-16(25)19-11/h7-9,11-15,20,22-24H,1-6H2,(H,18,21)(H2,17,19,25)/t7-,8+,9-,11-,12-,13+,14+,15?/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@H](COCC5=CC=CC=C5)O)O)C6=C(C=C(C[C@H](CC1)O)C=C6)C(=O)C7=CC=CC=C7C8=CC=CC=C8)C
InChI: InChI=1S/C55H69NO5/c1-38-14-13-28-54(4)50(47-26-22-40(30-44(57)25-21-38)31-49(47)52(59)48-20-12-11-19-46(48)41-17-9-6-10-18-41)27-29-55(54,60)37-56(33-42-23-24-43-32-51(42)53(43,2)3)34-45(58)36-61-35-39-15-7-5-8-16-39/h5-12,14-20,22,26,31,42-45,50-51,57-58,60H,13,21,23-25,27-30,32-37H2,1-4H3/t42-,43-,44-,45+,50-,51-,54-,55+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)NC3=C(C=C(C=C3)Br)F
InChI: InChI=1S/C15H17BrFNO/c16-12-3-4-14(13(17)8-12)18-15(19)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,18,19)/t9-,10+,11+/m0/s1
SMILES: CC1([C@H](O[C@@H]([C@H]2[C@@H]1OC(O2)C3=CC=CC=C3)CO)C[C@@H](COC)OC)C
InChI: InChI=1S/C20H30O6/c1-20(2)16(10-14(23-4)12-22-3)24-15(11-21)17-18(20)26-19(25-17)13-8-6-5-7-9-13/h5-9,14-19,21H,10-12H2,1-4H3/t14-,15+,16+,17-,18-,19?/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CC(=O)OCC3=CC(=O)N4C5=CC=CC=C5SC4=N3
InChI: InChI=1S/C21H19N3O5S/c25-17-9-12(22-21-24(17)15-7-3-4-8-16(15)30-21)11-29-18(26)10-23-19(27)13-5-1-2-6-14(13)20(23)28/h3-4,7-9,13-14H,1-2,5-6,10-11H2/t13-,14-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(C6=CC=CC=C56)O)C(=O)N(C4=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8)C(=O)N(C2=O)C9=CC=CC=C9
InChI: InChI=1S/C44H34N2O6/c1-44-35(41(50)46(43(44)52)27-12-6-3-7-13-27)24-34-32(38(44)31-22-23-36(47)30-15-9-8-14-29(30)31)20-21-33-37(34)42(51)45(40(33)49)28-18-16-26(17-19-28)39(48)25-10-4-2-5-11-25/h2-20,22-23,33-35,37-38,47H,21,24H2,1H3/t33-,34+,35-,37-,38-,44+/m0/s1
SMILES: CC1=C2C[C@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@]4(CO)C(=O)C)C)C)O
InChI: InChI=1S/C23H36O3/c1-14-11-17-18(21(3)8-5-16(26)12-20(14)21)6-9-22(4)19(17)7-10-23(22,13-24)15(2)25/h16-19,24,26H,5-13H2,1-4H3/t16-,17+,18-,19-,21+,22-,23-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@H]3CC=C[C@H]3C4=C(N2)C=CC(=C4)C(=O)[O-]
InChI: InChI=1S/C20H19NO2/c1-12-5-7-13(8-6-12)19-16-4-2-3-15(16)17-11-14(20(22)23)9-10-18(17)21-19/h2-3,5-11,15-16,19,21H,4H2,1H3,(H,22,23)/p-1/t15-,16+,19+/m1/s1
SMILES: C1=CC=C(C=C1)SC[C@@H]2[C@@H]([C@H]2C(=O)O)C(C(=O)O)N
InChI: InChI=1S/C13H15NO4S/c14-11(13(17)18)9-8(10(9)12(15)16)6-19-7-4-2-1-3-5-7/h1-5,8-11H,6,14H2,(H,15,16)(H,17,18)/t8-,9+,10+,11?/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N=[N+]=[N-])[N+](=O)[O-])O)O
InChI: InChI=1S/C6H10N4O6/c7-9-8-3-4(10(14)15)5(12)2(1-11)16-6(3)13/h2-6,11-13H,1H2/t2-,3-,4-,5-,6?/m1/s1
SMILES: C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChI: InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C=C[C@H]([C@@H]2C1=O)OC3=CC=CC=C3)OC
InChI: InChI=1S/C16H17NO4/c1-17-15(18)13-11(20-2)8-9-12(14(13)16(17)19)21-10-6-4-3-5-7-10/h3-9,11-14H,1-2H3/t11-,12-,13-,14+/m1/s1
SMILES: C[C@H]1[C@@H]2COCC3=CC=C(COC[C@@H]([C@@H](OCCOCCO2)C)OCCOCCO1)C=C3
InChI: InChI=1S/C24H38O8/c1-19-23-17-27-15-21-3-5-22(6-4-21)16-28-18-24(32-14-10-25-7-11-29-19)20(2)30-12-8-26-9-13-31-23/h3-6,19-20,23-24H,7-18H2,1-2H3/t19-,20-,23-,24-/m0/s1
SMILES: CC1=C2C(=CC=C1)C(=CN2)CCNC(=O)CCC[C@@H]3CC(=O)[C@@]4([C@@H]3[C@@H]5CCC6=C([C@H]5CC4)C=CC(=C6)OC)C
InChI: InChI=1S/C34H42N2O3/c1-21-6-4-8-27-24(20-36-33(21)27)15-17-35-31(38)9-5-7-23-19-30(37)34(2)16-14-28-26-13-11-25(39-3)18-22(26)10-12-29(28)32(23)34/h4,6,8,11,13,18,20,23,28-29,32,36H,5,7,9-10,12,14-17,19H2,1-3H3,(H,35,38)/t23-,28-,29-,32+,34-/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C3(C2=O)[C@@H]4[C@@H]([C@@H](O3)C5=CC=C(C=C5)Cl)C(=O)N(C4=O)C6=CC=CC=C6Br
InChI: InChI=1S/C26H15BrClNO5/c27-17-7-3-4-8-18(17)29-24(32)19-20(25(29)33)26(34-21(19)13-9-11-14(28)12-10-13)22(30)15-5-1-2-6-16(15)23(26)31/h1-12,19-21H/t19-,20+,21-/m0/s1
SMILES: C1[C@H]2CNC3=C(C=CC(=C3[C@@H]2[C@@H]([C@@H]1SC4=CC=CC=C4[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C19H16ClN3O6S/c20-17-14(30-13-4-2-1-3-11(13)22(26)27)7-9-8-21-18-10(19(24)25)5-6-12(23(28)29)16(18)15(9)17/h1-6,9,14-15,17,21H,7-8H2,(H,24,25)/t9-,14+,15+,17+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@@H]2OC1=O)C(=CC3=O)C)C)O
InChI: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14-/m0/s1
SMILES: CC(=O)OC[C@@]1([C@H]2CC[C@@]([C@H](C2)O1)(C)OC(=O)C)C
InChI: InChI=1S/C14H22O5/c1-9(15)17-8-14(4)11-5-6-13(3,18-10(2)16)12(7-11)19-14/h11-12H,5-8H2,1-4H3/t11-,12-,13+,14+/m0/s1