EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1[C@@H](C2CCN1CC2)OC3=NN=C(C=C3)C4=C(C=C(C=C4)C)F
InChI: InChI=1S/C19H22FN3O/c1-12-3-4-15(16(20)11-12)17-5-6-18(22-21-17)24-19-13(2)23-9-7-14(19)8-10-23/h3-6,11,13-14,19H,7-10H2,1-2H3/t13-,19-/m0/s1
SMILES: C1[C@@H]([C@H]2C(=C([C@@H]1O2)C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5
InChI: InChI=1S/C24H20O4S/c25-29(26,28-19-14-8-3-9-15-19)21-16-20-22(17-10-4-1-5-11-17)23(24(21)27-20)18-12-6-2-7-13-18/h1-15,20-21,24H,16H2/t20-,21+,24+/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)NC(=O)NCC4=CC=CC=C4)CN5CCOCC5
InChI: InChI=1S/C31H37N3O5/c1-22-28(20-34-15-17-37-18-16-34)38-30(39-29(22)25-9-7-24(21-35)8-10-25)26-11-13-27(14-12-26)33-31(36)32-19-23-5-3-2-4-6-23/h2-14,22,28-30,35H,15-21H2,1H3,(H2,32,33,36)/t22-,28+,29+,30+/m0/s1
SMILES: CC(C)C[C@H](CO)NC(=O)C[C@@H]1C2=C(C[C@H]3[C@]1(CC[C@H]([C@@]3(C)CO)O)C)SC(=N2)NC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C30H43N3O6S/c1-17(2)12-19(15-34)31-25(37)13-21-26-22(14-23-29(21,3)11-10-24(36)30(23,4)16-35)40-28(32-26)33-27(38)18-6-8-20(39-5)9-7-18/h6-9,17,19,21,23-24,34-36H,10-16H2,1-5H3,(H,31,37)(H,32,33,38)/t19-,21-,23+,24-,29+,30+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC=C)OCC=C)CCCCO)CCCCO)C(=O)C6CC6
InChI: InChI=1S/C42H60N2O8/c1-4-20-44(41(47)29-16-17-29)37-28-35(43-52-38-15-9-12-25-49-38)33-26-30(13-7-10-21-45)32(14-8-11-22-46)39-34-27-31(48-23-5-2)18-19-36(34)51-42(37,40(33)39)50-24-6-3/h5-6,18-19,26-27,29-30,32,37-40,45-46H,2-4,7-17,20-25,28H2,1H3/t30-,32+,37-,38?,39+,40+,42+/m0/s1
SMILES: COC1=CC=C(C=C1)CNC2=NC(=NC(=N2)N[C@H]3C[C@H]4CC[C@@H]3C4)NCC5=CC=C(C=C5)OC
InChI: InChI=1S/C26H32N6O2/c1-33-21-9-4-17(5-10-21)15-27-24-30-25(28-16-18-6-11-22(34-2)12-7-18)32-26(31-24)29-23-14-19-3-8-20(23)13-19/h4-7,9-12,19-20,23H,3,8,13-16H2,1-2H3,(H3,27,28,29,30,31,32)/t19-,20+,23-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C(=O)NCCN(CCNC(=O)C(=O)OC)CCNC(=O)C(=O)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI: InChI=1S/C33H52N9O13P/c1-20(2)42(21(3)4)56(53-16-8-9-34)55-23-17-25(41-19-22(5)26(43)39-33(41)50)54-24(23)18-38-28(45)27(44)35-10-13-40(14-11-36-29(46)31(48)51-6)15-12-37-30(47)32(49)52-7/h19-21,23-25H,8,10-18H2,1-7H3,(H,35,44)(H,36,46)(H,37,47)(H,38,45)(H,39,43,50)/t23-,24+,25+,56?/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@H]4CN(CC4=C5CN(CC5=C3C2)S(=O)(=O)C6=CC=C(C=C6)C)S(=O)(=O)C7=CC=C(C=C7)C
InChI: InChI=1S/C33H35N3O6S3/c1-22-4-10-25(11-5-22)43(37,38)34-16-28-29(17-34)31-19-36(45(41,42)27-14-8-24(3)9-15-27)21-33(31)32-20-35(18-30(28)32)44(39,40)26-12-6-23(2)7-13-26/h4-15,28,30H,16-21H2,1-3H3/t28-,30+/m0/s1
SMILES: CS(=O)(=O)C1=CC=C(C=C1)CN2CCC3(C2=O)CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6=CC=CS6
InChI: InChI=1S/C32H37N3O4S2/c1-41(38,39)27-11-9-24(10-12-27)20-34-18-15-32(31(34)37)13-16-33(17-14-32)21-26-22-35(30(36)29-8-5-19-40-29)23-28(26)25-6-3-2-4-7-25/h2-12,19,26,28H,13-18,20-23H2,1H3/t26-,28+/m0/s1
SMILES: C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23?,24+,26-/m1/s1
SMILES: C1CCC2=C(CC1)SC(=C2C(=O)N)NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C18H22N2O4S/c19-15(21)14-12-8-2-1-3-9-13(12)25-17(14)20-16(22)10-6-4-5-7-11(10)18(23)24/h4-5,10-11H,1-3,6-9H2,(H2,19,21)(H,20,22)(H,23,24)/p-1/t10-,11+/m0/s1
SMILES: C[C@H]1CN([C@H]([C@@H](O1)C)C(=O)NO)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)(C)O
InChI: InChI=1S/C19H26N2O7S/c1-13-12-21(17(14(2)28-13)18(22)20-24)29(25,26)16-8-6-15(7-9-16)27-11-5-10-19(3,4)23/h6-9,13-14,17,23-24H,11-12H2,1-4H3,(H,20,22)/t13-,14-,17+/m0/s1
SMILES: C1[C@H]2[C@@H]([C@H]([C@]3([NH+]2CS1)C4=CC=CC=C4NC3=O)C(=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C26H22N2O2S/c29-24(18-11-5-2-6-12-18)23-22(17-9-3-1-4-10-17)21-15-31-16-28(21)26(23)19-13-7-8-14-20(19)27-25(26)30/h1-14,21-23H,15-16H2,(H,27,30)/p+1/t21-,22-,23-,26+/m0/s1
SMILES: CCC1=C2COC3(C2=NN1CC)CCN(CC3)C[C@H]4C[C@@H](C[C@@H]4C5=CC(=CC=C5)F)N(C)[C@H](C(C)C)C(=O)O
InChI: InChI=1S/C31H45FN4O3/c1-6-27-26-19-39-31(29(26)33-36(27)7-2)11-13-35(14-12-31)18-22-16-24(34(5)28(20(3)4)30(37)38)17-25(22)21-9-8-10-23(32)15-21/h8-10,15,20,22,24-25,28H,6-7,11-14,16-19H2,1-5H3,(H,37,38)/t22-,24+,25-,28-/m1/s1
SMILES: CC(=O)N=C1N([C@H]2CS(=O)(=O)C[C@@H]2S1)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C15H18N2O5S2/c1-9(18)16-15-17(12-7-24(19,20)8-14(12)23-15)11-5-4-10(21-2)6-13(11)22-3/h4-6,12,14H,7-8H2,1-3H3/t12-,14-/m0/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@@H]2CN(C[C@@H]2OCCF)C(=O)OC)CC)C3=C(C=C(C=C3)OC)C
InChI: InChI=1S/C24H33FN4O4/c1-6-18-22(17-9-8-16(31-4)12-15(17)3)26-19(7-2)23(27-18)28-20-13-29(24(30)32-5)14-21(20)33-11-10-25/h8-9,12,20-21H,6-7,10-11,13-14H2,1-5H3,(H,27,28)/t20-,21+/m1/s1
SMILES: C[Si](C)(C)O[C@H]1[C@H]2[C@H](O2)[C@H](C1COCC3=CC=CC=C3)O[Si](C)(C)C
InChI: InChI=1S/C19H32O4Si2/c1-24(2,3)22-16-15(13-20-12-14-10-8-7-9-11-14)17(19-18(16)21-19)23-25(4,5)6/h7-11,15-19H,12-13H2,1-6H3/t15?,16-,17+,18+,19-
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCSC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(C)C(=O)OCCC=C
InChI: InChI=1S/C45H62N2O8S/c1-7-9-26-52-43(50)47(6)40-31-38(46-55-44(3,4)5)36-29-32(17-13-15-23-48)35(20-14-16-24-49)41-37-30-33(51-27-28-56-34-18-11-10-12-19-34)21-22-39(37)54-45(40,42(36)41)53-25-8-2/h7-8,10-12,18-19,21-22,29-30,32,35,40-42,48-49H,1-2,9,13-17,20,23-28,31H2,3-6H3/t32-,35+,40-,41+,42+,45+/m0/s1
SMILES: C[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C2=CC(=CC(=C2)O)O)C3=CC(=CC(=C3)O)O)C)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C6=CC=C(N6)Cl
InChI: InChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)/t23-,24-,34+,35+,37-,38-,39+/m1/s1
SMILES: C[C@@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C25H40O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3/t15-,18-,19-,20-,21?,22-,23-,24-,25+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2(C1[C@H]3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C(=O)O)C)C)C(=O)O
InChI: InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)/t21-,22+,25?,26?,27?,28+,29-,34+,35+,36-,37-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4=CCCCC4)[C@@]5(C2=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC(=CC=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N1CCN(CC1)C1=NC=CC=N1
InChI: InChI=1S/C60H57N7O7/c1-40(43-18-8-3-9-19-43)63-59(72)66-49-29-28-42(27-26-41-16-6-2-7-17-41)38-48(49)60(57(66)71)50(55(69)64-32-34-65(35-33-64)58-61-30-15-31-62-58)52-56(70)74-53(45-22-12-5-13-23-45)51(44-20-10-4-11-21-44)67(52)54(60)46-24-14-25-47(39-46)73-37-36-68/h3-5,8-16,18-25,28-31,38-40,50-54,68H,2,6-7,17,32-37H2,1H3,(H,63,72)/t40-,50-,51-,52-,53+,54+,60-/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1
SMILES: C=CCOC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOC4CCCCO4)C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(CC6=CC=C(C=C6)F)C(=O)OCCCl)OCC=C
InChI: InChI=1S/C45H58ClFN2O9/c1-3-23-53-34-18-19-39-37(28-34)42-35(12-6-9-22-51)32(11-5-8-21-50)27-36-38(48-58-41-13-7-10-25-54-41)29-40(45(57-39,43(36)42)56-24-4-2)49(44(52)55-26-20-46)30-31-14-16-33(47)17-15-31/h3-4,14-19,27-28,32,35,40-43,50-51H,1-2,5-13,20-26,29-30H2/t32-,35+,40-,41?,42+,43+,45+/m0/s1
SMILES: CN1C2=C(C(=O)N(C1=O)C)N3C(=CC=C3[C@H]4[C@@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)CN2
InChI: InChI=1S/C37H32N4O9/c1-39-32-28(33(42)40(2)37(39)46)41-25(20-38-32)18-19-26(41)29-31(50-36(45)24-16-10-5-11-17-24)30(49-35(44)23-14-8-4-9-15-23)27(48-29)21-47-34(43)22-12-6-3-7-13-22/h3-19,27,29-31,38H,20-21H2,1-2H3/t27-,29+,30-,31+/m1/s1
SMILES: CC[C@]1(C[C@@H](C2=CC3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)NC)O)C(=O)C5=C(C=CC(=C5C3=O)O)O)O)O
InChI: InChI=1S/C27H31NO10/c1-4-27(36)9-16(31)11-7-12-18(25(35)21-15(30)6-5-14(29)20(21)23(12)33)24(34)19(11)26(27)38-17-8-13(28-3)22(32)10(2)37-17/h5-7,10,13,16-17,22,26,28-32,34,36H,4,8-9H2,1-3H3/t10-,13-,16-,17-,22+,26+,27+/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H](C3[C@H](N([P@](=O)(N2CC4=CC=C(C=C4)CO)O3)CC5=CC=C(C=C5)CO)CC6=CC=CC=C6)O
InChI: InChI=1S/C34H37N2O5P/c37-23-29-15-11-27(12-16-29)21-35-31(19-25-7-3-1-4-8-25)33(39)34-32(20-26-9-5-2-6-10-26)36(42(35,40)41-34)22-28-13-17-30(24-38)18-14-28/h1-18,31-34,37-39H,19-24H2/t31-,32-,33+,34?,42+/m1/s1
SMILES: CC(=O)OC[C@]12[C@@H]3[C@@H]4C[C@H](C1(O4)CS[C@H]2O[C@@H]3OC(=O)C)C5=CC=C(C=C5)O
InChI: InChI=1S/C20H22O7S/c1-10(21)24-8-19-16-15-7-14(12-3-5-13(23)6-4-12)20(19,27-15)9-28-18(19)26-17(16)25-11(2)22/h3-6,14-18,23H,7-9H2,1-2H3/t14-,15-,16+,17-,18+,19+,20?/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(C)[C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H77N3O9/c1-4-6-7-8-9-10-11-12-16-27-48(59)56(3)47-37-45(55-65-49-28-19-22-34-61-49)43-35-40(25-17-20-31-57)42(26-18-21-32-58)50-44-36-41(63-52(60)54-38-39-23-14-13-15-24-39)29-30-46(44)64-53(47,51(43)50)62-33-5-2/h5,13-15,23-24,29-30,35-36,40,42,47,49-51,57-58H,2,4,6-12,16-22,25-28,31-34,37-38H2,1,3H3,(H,54,60)/t40-,42+,47-,49?,50+,51+,53+/m0/s1
SMILES: C[Si](C)(C)CCOCO[C@]12C[C@H]([C@H]3[C@@H](C1)OC4(O3)CCCCC4)OC2O
InChI: InChI=1S/C19H34O6Si/c1-26(2,3)10-9-21-13-22-18-11-14(23-17(18)20)16-15(12-18)24-19(25-16)7-5-4-6-8-19/h14-17,20H,4-13H2,1-3H3/t14-,15-,16+,17?,18-/m1/s1
SMILES: C[C@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO
InChI: InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20+/m1/s1
SMILES: CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)C(=O)O)C
InChI: InChI=1S/C27H38N2O4/c1-15(2)28-26(33)29(16(3)4)24(30)23-11-10-22-21-9-6-17-14-18(25(31)32)7-8-19(17)20(21)12-13-27(22,23)5/h7-8,14-16,20-23H,6,9-13H2,1-5H3,(H,28,33)(H,31,32)/t20-,21-,22+,23-,27+/m1/s1
SMILES: C[C@H]1[C@@H](NC(=O)N1)CCCCCC(=O)NC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C20H25N3O2/c1-14-17(23-20(25)21-14)11-3-2-4-13-19(24)22-18-12-7-9-15-8-5-6-10-16(15)18/h5-10,12,14,17H,2-4,11,13H2,1H3,(H,22,24)(H2,21,23,25)/t14-,17-/m0/s1
SMILES: C[C@@H]1C[C@]2(C[C@@H]([C@@H]1C(=O)OCCCCCCCl)C(=O)O2)C
InChI: InChI=1S/C16H25ClO4/c1-11-9-16(2)10-12(14(18)21-16)13(11)15(19)20-8-6-4-3-5-7-17/h11-13H,3-10H2,1-2H3/t11-,12+,13-,16+/m1/s1
SMILES: CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)CC4=C([C@H]3C5=CC(=C(C=C5)O)F)C(=O)C(=CC4=O)C
InChI: InChI=1S/C25H22FNO5/c1-3-27-24(31)14-6-5-13-15(21(14)25(27)32)10-16-19(29)8-11(2)23(30)22(16)20(13)12-4-7-18(28)17(26)9-12/h4-5,7-9,14-15,20-21,28H,3,6,10H2,1-2H3/t14-,15+,20-,21-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O1)O)CC=C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C
InChI: InChI=1S/C28H38O5Si/c1-7-14-22-24(29)26-25(32-28(5,6)33-26)23(31-22)19-30-34(27(2,3)4,20-15-10-8-11-16-20)21-17-12-9-13-18-21/h7-13,15-18,22-26,29H,1,14,19H2,2-6H3/t22-,23-,24+,25+,26-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)CO
InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,27-,28-,29-,30-/m0/s1
SMILES: C[C@]12CC[C@H](CC1=CC[C@H]3[C@H]2CC[C@]4([C@@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C6=CC=NN6)C)O
InChI: InChI=1S/C25H36N2O3/c1-22(2)29-21-14-19-17-6-5-15-13-16(28)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20-9-12-26-27-20/h5,9,12,16-19,21,28H,6-8,10-11,13-14H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,21-,23+,24+,25-/m1/s1
SMILES: CCCCCOC(=O)[C@H]1[C@@H](NC(=O)NC1=C)C2=CC=C(C=C2)F
InChI: InChI=1S/C17H21FN2O3/c1-3-4-5-10-23-16(21)14-11(2)19-17(22)20-15(14)12-6-8-13(18)9-7-12/h6-9,14-15H,2-5,10H2,1H3,(H2,19,20,22)/t14-,15+/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)NC45CC6CC(C4)CC(C6)C5)CSC7=CC=CC=[N+]7[O-]
InChI: InChI=1S/C36H43N3O5S/c1-23-31(22-45-32-4-2-3-13-39(32)42)43-34(44-33(23)29-9-7-25(21-40)8-10-29)30-11-5-24(6-12-30)20-37-35(41)38-36-17-26-14-27(18-36)16-28(15-26)19-36/h2-13,23,26-28,31,33-34,40H,14-22H2,1H3,(H2,37,38,41)/t23-,26?,27?,28?,31+,33+,34+,36?/m0/s1
SMILES: C1=CC=C(C=C1)C[C@H]2[C@H](N(C2=O)C(=O)CC3=CC(=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)C[NH3+].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C35H32N2O6.C2HF3O2/c36-21-25-14-16-27(17-15-25)23-43-35(41)32-30(19-24-8-3-1-4-9-24)33(39)37(32)31(38)20-28-12-7-13-29(18-28)34(40)42-22-26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-18,30,32H,19-23,36H2;(H,6,7)/t30-,32-;/m0./s1
SMILES: CC1=C(C[C@@H](C[C@H]1O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI: InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-26,28-29H,6-9,13-17H2,1-5H3/b12-11-/t19-,23+,24-,25+,26-,27-/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=C(C(=CC(=C4)Cl)C)NC3=O)N[C@@H]2[C@@H](C)O
InChI: InChI=1S/C20H24ClN3O4/c1-5-9(3)24-17(26)13-14(18(24)27)20(23-16(13)10(4)25)12-7-11(21)6-8(2)15(12)22-19(20)28/h6-7,9-10,13-14,16,23,25H,5H2,1-4H3,(H,22,28)/t9-,10-,13+,14+,16-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@]2(CC(=O)C[C@H]3[C@H]2CCC4=CC=CC=C34)O
InChI: InChI=1S/C21H22O2/c1-14-6-9-16(10-7-14)21(23)13-17(22)12-19-18-5-3-2-4-15(18)8-11-20(19)21/h2-7,9-10,19-20,23H,8,11-13H2,1H3/t19-,20-,21-/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)Br)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C26H35BrO17/c1-10(28)35-8-17-20(21(38-13(4)31)23(25(27)42-17)40-15(6)33)44-26-24(41-16(7)34)22(39-14(5)32)19(37-12(3)30)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26+/m1/s1
SMILES: C[C@@]12[C@H]3[C@H]([C@H]3C(=O)OC)C(=O)N1[C@H](CO2)C(C)(C)C
InChI: InChI=1S/C14H21NO4/c1-13(2,3)7-6-19-14(4)10-8(11(16)15(7)14)9(10)12(17)18-5/h7-10H,6H2,1-5H3/t7-,8+,9-,10+,14-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=C(C=C34)I)OCOC
InChI: InChI=1S/C21H29IO3/c1-20-8-6-14-15(17(20)7-9-21(20,2)23)5-4-13-10-19(25-12-24-3)18(22)11-16(13)14/h10-11,14-15,17,23H,4-9,12H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
SMILES: CN1C2=CC=CC=C2[C@@H]3[C@H](C1=O)CCN3CC4=CC=C(C=C4)OC
InChI: InChI=1S/C20H22N2O2/c1-21-18-6-4-3-5-16(18)19-17(20(21)23)11-12-22(19)13-14-7-9-15(24-2)10-8-14/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m1/s1
SMILES: CN(C)N1C(=O)[C@H]2[C@@H](C=C[C@@H]([C@H]2C1=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H22N2O2/c1-23(2)24-21(25)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26)16-11-7-4-8-12-16/h3-14,17-20H,1-2H3/t17-,18+,19-,20+
SMILES: C1C[C@@H]2[C@H](C[C@H]1[NH2+]2)C3=C[NH+]=CC=C3.[Cl-].[Cl-]
InChI: InChI=1S/C11H14N2.2ClH/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9;;/h1-2,5,7,9-11,13H,3-4,6H2;2*1H/t9-,10+,11+;;/m0../s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C=C/C2=CC(=CC3=C2OCOC3)[N+](=O)[O-]
InChI: InChI=1S/C18H22N2O5/c1-12-4-2-3-5-16(12)19-17(21)7-6-13-8-15(20(22)23)9-14-10-24-11-25-18(13)14/h6-9,12,16H,2-5,10-11H2,1H3,(H,19,21)/b7-6+/t12-,16+/m1/s1
SMILES: CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SC
InChI: InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC=CC=C4C
InChI: InChI=1S/C22H30N4O3/c1-16-7-3-4-9-18(16)24-11-13-25(14-12-24)19(27)15-26-20(28)22(23-21(26)29)10-6-5-8-17(22)2/h3-4,7,9,17H,5-6,8,10-15H2,1-2H3,(H,23,29)/t17-,22+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3CC4=C([C@H]([C@@H]3CO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)C7=CN=C(N7C)/N=C/C8=CC=CC=C8)N=C(N4C)/N=C/C9=CC=CC=C9
InChI: InChI=1S/C60H66N6O2Si2/c1-59(2,3)69(48-31-19-11-20-32-48,49-33-21-12-22-34-49)67-43-47-39-53-56(64-58(65(53)7)62-41-46-29-17-10-18-30-46)55(54-42-63-57(66(54)8)61-40-45-27-15-9-16-28-45)52(47)44-68-70(60(4,5)6,50-35-23-13-24-36-50)51-37-25-14-26-38-51/h9-38,40-42,47,52,55H,39,43-44H2,1-8H3/b61-40+,62-41+/t47-,52-,55-/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C(=CC(=C5)Br)OC)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl
InChI: InChI=1S/C34H26BrCl2F3N4O6/c1-43-29(46)19-8-7-18-20(25(19)31(43)48)12-22-30(47)44(42-28-23(37)9-15(13-41-28)34(38,39)40)32(49)33(22,14-3-5-17(36)6-4-14)26(18)21-10-16(35)11-24(50-2)27(21)45/h3-7,9-11,13,19-20,22,25-26,45H,8,12H2,1-2H3,(H,41,42)/t19-,20+,22-,25-,26+,33+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)OC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C21H21NO4/c23-19(26-18-11-5-7-14-6-1-2-8-15(14)18)12-13-22-20(24)16-9-3-4-10-17(16)21(22)25/h1-2,5-8,11,16-17H,3-4,9-10,12-13H2/t16-,17-/m0/s1
SMILES: C[C@]12CC(=O)C3[C@@]4([C@H]1C=C[C@@H]4[C@@H]2C(=O)OC)C3(C)C
InChI: InChI=1S/C16H20O3/c1-14(2)12-9(17)7-15(3)10-6-5-8(16(10,12)14)11(15)13(18)19-4/h5-6,8,10-12H,7H2,1-4H3/t8-,10+,11-,12?,15+,16-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@]23C[C@@H]4[C@H]5[C@@H]([C@H]2ON([C@H]3C(=O)O4)CC6=CC(=CC=C6)C=CC7CCC8C(C7)O8)OC(O5)(C9=CC=CC=C9)C1=CC=CC=C1
InChI: InChI=1S/C54H59N3O11/c1-52(2,3)65-44(59)25-23-40(32-58)56-49(60)37-15-11-13-35(27-37)30-55-51(62)53-29-43-45-46(67-54(66-45,38-16-6-4-7-17-38)39-18-8-5-9-19-39)48(53)68-57(47(53)50(61)64-43)31-36-14-10-12-33(26-36)20-21-34-22-24-41-42(28-34)63-41/h4-21,26-27,34,40-43,45-48,58H,22-25,28-32H2,1-3H3,(H,55,62)(H,56,60)/t34?,40-,41?,42?,43+,45-,46-,47-,48+,53-/m0/s1
SMILES: CCCCNC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC=C(C=C3)S(=O)(=O)C
InChI: InChI=1S/C28H35F3N4O5S/c1-3-4-15-32-22-14-11-19(28(29,30)31)16-21(22)27(38)33-17-25(36)34-23-7-5-6-8-24(23)35-26(37)18-9-12-20(13-10-18)41(2,39)40/h9-14,16,23-24,32H,3-8,15,17H2,1-2H3,(H,33,38)(H,34,36)(H,35,37)/t23-,24+/m1/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH+]4CCC(CC4)(C5=CC=C(C=C5)Cl)O)O)C
InChI: InChI=1S/C26H34ClNO4/c1-16-4-3-5-18-14-21-22(23(29)25(16,18)2)20(24(30)32-21)15-28-12-10-26(31,11-13-28)17-6-8-19(27)9-7-17/h5-9,16,20-23,29,31H,3-4,10-15H2,1-2H3/p+1/t16-,20-,21-,22-,23-,25-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)[Sn](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C27H29O5.3C6H5.Sn/c28-24-19-30-25(20-29-16-21-10-4-1-5-11-21)27(32-18-23-14-8-3-9-15-23)26(24)31-17-22-12-6-2-7-13-22;3*1-2-4-6-5-3-1;/h1-15,19,24-28H,16-18,20H2;3*1-5H;/t24-,25+,26+,27+;;;;/m0..../s1
SMILES: C[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C24H26N2O3/c1-14-7-3-6-10-21(14)25-15(2)24(29)26-16-11-12-19-20(13-16)23(28)18-9-5-4-8-17(18)22(19)27/h4-5,8-9,11-15,21,25H,3,6-7,10H2,1-2H3,(H,26,29)/t14-,15+,21-/m1/s1
SMILES: CC[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)Cl)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C17H19ClN2O4/c1-4-17(16(23)24-3)12-11(14(21)20(2)15(12)22)13(19-17)9-5-7-10(18)8-6-9/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
SMILES: CCN(CC)C(=S)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)N(C1)C
InChI: InChI=1S/C26H32N4S2/c1-4-30(5-2)26(31)27-17-14-20-19-12-9-13-22-24(19)21(15-23(20)29(3)16-17)25(28-22)32-18-10-7-6-8-11-18/h6-13,17,20,23,28H,4-5,14-16H2,1-3H3,(H,27,31)/t17-,20+,23+/m0/s1
SMILES: CC[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC)/C=C\[C@H](C)[C@@H]([C@@H](C)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)OC
InChI: InChI=1S/C47H62O6Si/c1-9-41-42(53-46(49-8)45(51-34-38-24-16-11-17-25-38)44(41)50-33-37-22-14-10-15-23-37)31-30-35(2)43(48-7)36(3)32-52-54(47(4,5)6,39-26-18-12-19-27-39)40-28-20-13-21-29-40/h10-31,35-36,41-46H,9,32-34H2,1-8H3/b31-30-/t35-,36-,41-,42+,43-,44+,45+,46-/m0/s1
SMILES: CC1=CC=CC=C1CN2CCN(CC2)C[C@@H]3C[C@H]4C[C@@H]3C=C4
InChI: InChI=1S/C20H28N2/c1-16-4-2-3-5-19(16)14-21-8-10-22(11-9-21)15-20-13-17-6-7-18(20)12-17/h2-7,17-18,20H,8-15H2,1H3/t17-,18+,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(=C4)CNC(=O)NCC5=CC=CC=C5)CSC6=C(C=CC=N6)C(=O)O
InChI: InChI=1S/C40H39N3O6S/c1-26-35(25-50-37-34(38(45)46)11-6-20-41-37)48-39(49-36(26)31-14-12-28(24-44)13-15-31)32-18-16-30(17-19-32)33-10-5-9-29(21-33)23-43-40(47)42-22-27-7-3-2-4-8-27/h2-21,26,35-36,39,44H,22-25H2,1H3,(H,45,46)(H2,42,43,47)/t26-,35+,36+,39+/m0/s1
SMILES: CCOC1O[C@H]2[C@@H](OCO[C@H]([C@@H]2O1)COC3=CC=C(C=C3)F)COC4=CC=C(C=C4)F
InChI: InChI=1S/C22H24F2O7/c1-2-25-22-30-20-18(11-26-16-7-3-14(23)4-8-16)28-13-29-19(21(20)31-22)12-27-17-9-5-15(24)6-10-17/h3-10,18-22H,2,11-13H2,1H3/t18-,19-,20-,21-/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8
InChI: InChI=1S/C50H44N4O10S/c1-61-28-29-63-49(60)53-38-24-19-31(12-10-11-25-55)30-36(38)50(47(53)59)40(45(57)52-48-51-37-17-8-9-18-39(37)65-48)42-46(58)64-43(33-15-6-3-7-16-33)41(32-13-4-2-5-14-32)54(42)44(50)34-20-22-35(23-21-34)62-27-26-56/h2-9,13-24,30,40-44,55-56H,11,25-29H2,1H3,(H,51,52,57)/t40-,41-,42-,43+,44+,50-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN2C=NC3=C(C2=O)C=NN3C4=CC=CC=C4
InChI: InChI=1S/C21H24N6O3/c1-14-7-5-6-10-17(14)24-21(30)25-18(28)12-26-13-22-19-16(20(26)29)11-23-27(19)15-8-3-2-4-9-15/h2-4,8-9,11,13-14,17H,5-7,10,12H2,1H3,(H2,24,25,28,30)/t14-,17-/m0/s1
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
InChI: InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33-,34+,37-,38+,39-,40+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OC(C3=CC=CC=C3)C4=CC=CC=C4)(C(=O)O)N
InChI: InChI=1S/C21H20FNO5/c22-20(18(24)25)14-11-15(21(23,17(14)20)19(26)27)28-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-17H,11,23H2,(H,24,25)(H,26,27)/t14-,15-,17+,20-,21+/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=CC=C(C=C3)C(=O)OC
InChI: InChI=1S/C20H24N2O6/c1-13-5-3-4-10-20(13)18(25)22(19(26)21-20)11-16(23)28-12-14-6-8-15(9-7-14)17(24)27-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,26)/t13-,20+/m0/s1
SMILES: CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4.C[C@]12CCC3[C@H]([C@@H]1CC[C@@]24CCC(=O)O4)[C@@H](CC5=CC(=O)CC[C@]35C)S
InChI: InChI=1S/C23H28N8.C22H30O3S/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23;1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30);11,15-17,19,26H,3-10,12H2,1-2H3/t;15?,16-,17+,19+,20-,21-,22+/m.0/s1
SMILES: CC(=O)N[C@@]1([C@@H](C[C@H]([C@H](O1)C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)[C@@H]([C@@H](CO)O)O
InChI: InChI=1S/C17H29NO14/c1-5(20)18-17(14(26)6(21)3-19)9(22)2-7(13(32-17)15(27)28)30-4-8-10(23)11(24)12(25)16(29)31-8/h6-14,16,19,21-26,29H,2-4H2,1H3,(H,18,20)(H,27,28)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,16-,17-/m1/s1
SMILES: C[C@H]1[C@@H](C2=CC3=C(C=C2O[C@@]1(C)O)OCO3)C4=CC=C(C=C4)Br
InChI: InChI=1S/C18H17BrO4/c1-10-17(11-3-5-12(19)6-4-11)13-7-15-16(22-9-21-15)8-14(13)23-18(10,2)20/h3-8,10,17,20H,9H2,1-2H3/t10-,17+,18+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@H]2C(=O)N(C3=O)CC(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl
InChI: InChI=1S/C18H14ClF3N2O3/c19-11-4-3-10(18(20,21)22)6-12(11)23-13(25)7-24-16(26)14-8-1-2-9(5-8)15(14)17(24)27/h1-4,6,8-9,14-15H,5,7H2,(H,23,25)/t8-,9+,14-,15-/m0/s1
SMILES: CC(C)OP(=O)([C@@H]1C=C[C@H]([C@H](O1)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=NC6=C(N=CN=C65)NC(=O)COC7=CC=CC=C7)OC(C)C
InChI: InChI=1S/C44H46N5O7P/c1-31(2)55-57(51,56-32(3)4)40-26-25-37(49-30-47-41-42(45-29-46-43(41)49)48-39(50)28-52-36-23-15-8-16-24-36)38(54-40)27-53-44(33-17-9-5-10-18-33,34-19-11-6-12-20-34)35-21-13-7-14-22-35/h5-26,29-32,37-38,40H,27-28H2,1-4H3,(H,45,46,48,50)/t37-,38-,40-/m1/s1