molecule id,smiles
compound_53,CC[C@@H](C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
compound_42,Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O
compound_2,C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C
compound_125,O=CCc1ccccc1
compound_13,CCCCCCCCO
compound_107,OC/C=C(CCC=C(C)C)/C
compound_137,CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
compound_114,OC(=O)c1cccnc1
compound_48,O=Cc1ccccc1
compound_47,CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
compound_37,CC1=CCC(C=C1)C(C)C
compound_75,Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
compound_99,CCCCC/C=CC/C=CCCCCCCCC(=O)O
compound_60,Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O
compound_93,Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
compound_20,CCC/C=C/CO
compound_121,CCCCCCCCCCCCCCCC(=O)O
compound_82,CC1=CCC(=CC1)C(C)C
compound_138,CC/C=CCC/C=C/C=O
compound_142,COc1cc(C=O)ccc1O
compound_89,CCCCCC=O
compound_101,Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
compound_25,O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C
compound_120,CC(=O)Oc1ccc(cc1)C
compound_15,CCCCCCCCCCCCCCO
compound_57,C=C1C2CCC(C1(C)C)C2
compound_58,CC(=C)C1CC=C(C(=O)C1)C
compound_111,CCOC(=S)/C=N/Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C
compound_45,CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O
compound_73,Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
compound_129,Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
compound_105,CCCCCCCCCCCCCC(=O)O
compound_133,C=C1CCC2(C1C2)C(C)C
compound_43,CC(=CC(=O)C[C@@H](c1ccc(cc1)C)C)C
compound_33,CC(CCCC1(C)CCc2c(O1)c(C)cc(c2)O)CCCC(CCCC(C)C)C
compound_79,c1ccc(cc1)c1ccc2c([o+]1)cccc2
compound_38,CC1=CCC2CC1C2(C)C
compound_95,O[C@H]1[C@H](C)OC([C@@H]([C@@H]1O)O)O
compound_64,OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)O
compound_144,C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O
compound_36,C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)C
compound_5,C=C1C(=O)CC2CC1C2(C)C
compound_98,C=CC(CCC=C(C)C)(O)C
compound_27,OC(=O)c1ccc(c(c1)O)O
compound_86,CCCCCCCCCCCCCCCCC(=O)O
compound_61,OCC/C=CCC
compound_51,C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
compound_21,CCC/C=C/C=O
compound_124,CC(=CCCc1cocc1)C
compound_11,CCCCCCCO
compound_83,C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C
compound_135,CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
compound_115,CCCCCCCCCCCCCCCCCCCCCCCCCCCC
compound_41,C/C=C/c1ccc(cc1)OC
compound_77,CCCCCCCCCCCCCCCC(=O)OCC
compound_14,CCCCCC(C=C)O
compound_34,CCCCCCCCC=CCCCCCCCCO
compound_91,CC(CN=C=S)C
compound_72,CCCCCCCCCCCC=O
compound_68,O[C@@H]1COC([C@@H]([C@H]1O)O)O
compound_63,CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
compound_140,CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C
compound_88,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
compound_32,C[C@H]1OC(=O)c2c(C1O)cccc2O
compound_1,N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
compound_94,OC[C@@H]([C@@H]([C@H](C=O)O)O)O
compound_23,CCCCCC/C=C/C=O
compound_122,CCCCCC/C=CCCCCCCCC(=O)O
compound_65,OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O
compound_81,OC(=O)c1cc(O)c(c(c1)O)O
compound_55,OC(=O)/C=C/c1ccc(c(c1)O)O
compound_145,C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
compound_113,N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C
compound_118,CCCCCCCC/C=CCCCCCCCCO
compound_44,CCCCCCCCCCCCCCCCCCCC(=O)O
compound_8,CCCCCCCCCC(=O)O
compound_128,Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O
compound_87,CCCCCCC=O
compound_16,CC1=C[C@@H]([C@@H](CC1)C(C)C)O
compound_131,C/C/1=C/C(=O)OC[C@]23CCC(=C[C@H]2O[C@H]2[C@]4([C@]3(C)[C@H](OC(=O)/C=CC=C/[C@@H](OCC1)[C@H](O)C)C2)CO4)C
compound_50,NCc1ccccc1
compound_39,CC1=CC=C(CC1)C(C)C
compound_70,C/C=C(C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
compound_10,CCCCCCCCC=O
compound_134,CCCCCCCCCCCCCCCCCC(=O)O
compound_30,Oc1ccc(cc1)C(=O)O
compound_7,CCCCCCCCCCCCCCCCO
compound_76,CCOC(=O)C
compound_96,CCCCCCCCCCCC(=O)O
compound_26,C/C=C(/C(C)C)CC[C@H]([C@H]1CCC2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C
compound_67,OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)O
compound_90,OC(=O)Cc1c[nH]c2c1cccc2
compound_126,N#CCc1ccccc1
compound_69,CCCCCCCCCC=O
compound_85,Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O
compound_141,C[n+]1cccc(c1)C(=O)[O-]
compound_52,C=C1CCC2CC1C2(C)C
compound_117,CCCCCCCC/C=CCCCCCCCC(=O)O
compound_40,CC1=CCC(CC1)C(O)(C)C
compound_19,CCCC/C=C/C=O
compound_123,CCCCCCCCCCCCCCCCCCCCCCCCC
compound_12,COc1ccc(cc1)C
compound_54,CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
compound_136,OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
compound_112,COC(=S)NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
compound_49,S=C=NCc1ccccc1
compound_35,C/C(=CC=CC=C(C=CC=C(C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C
compound_74,Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O
compound_28,N#CCc1c[nH]c2c1cccc2
compound_62,CC/C=CCCOC(=O)C
compound_108,C=CC(CC/C=C(/CCC=C(C)C)C)(O)C
compound_130,OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O
compound_100,C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
compound_3,CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C
compound_92,CC(N=C=S)C
compound_22,CCC(CO)C
compound_80,O=Cc1ccco1
compound_143,C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C
compound_119,OC(=O)C(=O)O
compound_46,OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O
compound_9,C=CC(=C)CCC=C(C)C
compound_6,CCCCO
compound_104,Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
compound_17,CCCCCCC/C=C/C=O
compound_56,O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C
compound_110,CCOC(=S)NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
compound_102,CCCCCCCCC(=O)OC
compound_71,CCCCCCCCCCCCCCCCCCCCCC(=O)O
compound_127,S=C1OC2(N1Cc1ccccc1)C=CC1(C=C2)OC(=S)N1Cc1ccccc1
compound_139,C=C[C@]1(C)CC[C@H](O1)C(O)(C)C
compound_132,Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
compound_116,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
compound_31,OC(=O)/C=C/c1ccc(cc1)O
compound_78,COc1cc(/C=C/C(=O)O)ccc1O
compound_97,CC1=CCC(CC1)C(=C)C
compound_24,CCCCC/C=C/C=O
compound_18,C=C[C@@]1(C)CC[C@H](O1)C(O)(C)C
compound_66,OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
compound_146,O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C)/C)C
compound_106,OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@H]2N(C3=O)CCc3c2n(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O
compound_59,O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
compound_103,OCC1OC(OC(=O)c2c(C)cccc2C)C(C(C1O)O)O
compound_4,CCCCCCCC=O
compound_29,CC1=CCC(CC1)(O)C(C)C
compound_84,OC/C=C(/CCC=C(C)C)C
compound_109,C/C(=C/COC(=O)C)/CCC=C(C)C
