CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
169,035,671 | [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc([N+]#[C-])c5)c4)nc(-c4ccc(-c5ccc([N+]#[C-])cc5)cc4-n4c5ccc(C(=O)OCc6ccccc6)cc5c5cc(C(=O)OCc6ccccc6)ccc54)n3)c(-n3c4ccc(C(=O)OCc5ccccc5)cc4c4cc(C(=O)OCc5ccccc5)ccc43)c2)cc1 |
129,505,292 | O=C1CCC[C@@H]1c1nc2ccccc2[nH]c1=O |
159,952,271 | O[As](O)O.[As] |
136,716,420 | C[C@@H]1C[C@@H](C)CN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1 |
17,642,681 | COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC |
154,978,515 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)oc4cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c45)c3)n2)cc1 |
124,846,342 | CS(=O)(=O)Nc1ccc(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 |
160,078,595 | CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccsc1.CC(C)(C)c1csc2ccccc12.COc1cc(C(C)(C)C)cc(OC)c1OC.Cc1cc(C(C)(C)C)ccc1O.Cc1cc(O)cc(C)c1C(C)(C)C |
25,647,120 | COc1cccc(CNC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 |
40,988,218 | O=C(CCOc1ccccc1)N[C@@H]1CCOc2ccccc21 |
166,146,479 | C#CCCCCCCCNC(=C)CCC(CCC(=C)NCCCCCCC=C)(CCC(=C)NCCCCCCCC#C)NCC(=C)CCCC(=O)NCCCCCCCC[P+](=C)C |
126,559,344 | CN(C)CCNC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21 |
139,508,014 | CC(C)(CO)Nc1cc(-c2cnn3cc(C#N)cnc23)ncc1C(=O)NC[C@@H](F)C(C)(C)O |
118,378,194 | O=C(NCc1ccc(Cl)c(Cl)c1)c1cncnc1C1CCN(C(=O)Cc2c(F)ccc(F)c2F)CC1 |
162,511,135 | CCN1C(=O)c2cc(-c3nnc(C(F)F)o3)ccc2OC1(C)c1ccc(F)cc1 |
148,813,771 | Nc1ccc(C(=O)NCC#Cc2cccnc2)cc1 |
160,054,909 | C.COc1ccc(CCCN2CCC[C@H]2COC2c3ccccc3-c3ccccc32)cc1 |
22,821,252 | CO[C@@]1(NC(=O)C(O)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3Cc3nn[nH]n3)CS[C@H]21 |
149,310,884 | CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CC56CC7CC(CC(C7)C5)C6)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1 |
58,786,816 | CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)C1 |
169,063,380 | c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc3)c3ccc4c(c3)c(-c3ccccc3)c(-c3ccccc3)c3ccccc34)c3ccccc23)cc1 |
57,726,019 | c1ccc2c(Oc3ccc4nc(N[C@@H]5C[C@H]6CC[C@@H]5C6)sc4c3)ccnc2c1 |
87,415,223 | CCC(=O)[C@H](C)NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@@H](N)C(C)O[C@H]1OC(CO)[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)C1NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C |
130,260,608 | CN(c1ccc2c(c1)-c1ccccc1Oc1ccccc1-2)c1ccccc1-c1ccccc1 |
144,929,717 | CC.CCC(=O)N1[C@H](C)CN(c2ccc(C)cc2)C[C@@H]1C.C[C@@H]1CN(C2CCN(C)CC2)C[C@H](C)O1 |
155,397,199 | C/C(CC(C)C)=N\C1CCC(CC2CCC(/N=C(\C)CC(C)C)C(C)C2)CC1C |
135,285,042 | N#CC1=C(OS(=O)(=O)C(F)(F)F)NC(Br)(C2CC2)C=C1 |
159,254,449 | Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.P.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 |
158,831,583 | C.C.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1-n1c2ccccc2c2ccccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2nc(-c3ccccc3)nc(-c3c... |
53,613,991 | CS(=O)(=O)CCSc1cccc(F)c1C#N |
155,113,943 | C=C(Nc1ccc(C)c(C)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 |
71,279,122 | COC(=O)c1nc(C)n(C)c1C(=O)NCCc1nc(-c2ccccc2)cn1C |
77,086,073 | Cc1cn[nH]c1C1CCN(Cc2ccccc2C(F)(F)F)CC1 |
99,839,665 | Cc1nc(C#N)c(N2CCC(C(=O)Nc3c(C)cccc3O)CC2)o1 |
156,511,025 | CCc1ccc(N2CCN(C)C(C)(C)C2)cc1 |
161,505,038 | C.C.C.C.C.C.C.C.CO[SiH](C)COc1ccc(C(=O)C(C)(C)C)cc1.CO[SiH](C)COc1ccc(C(=O)C(C)(C)O[SiH](C)OC)cc1.CO[SiH](C)Oc1ccc(C(=O)C(C)(C)C)cc1.CO[SiH](C)Oc1ccc(C(=O)C(C)(C)O[SiH](C)OC)cc1 |
144,841,084 | CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4)no2)cc1C#N.N[S+]([O-])CCO |
118,873,141 | O=C(OCC1OC(OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1 |
154,632,147 | COc1ccc([C@@H]2CN(C(=O)[C@@H](O)CO)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2cnc(C)s2)C1 |
153,706,562 | COc1ccc(N2C(=O)N(F)N(SC(Cl)Cl)C2C)cc1Cl |
58,580,835 | CCOC(=O)CC/C=C/c1c(C)cccc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1 |
166,985,837 | CNC(=O)c1ccc(-n2c(C(O)C(C)C)nc3c(c2=O)C[C@@H](C)NC3)cc1 |
166,635,844 | CC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1 |
97,449,807 | COC(=O)C1CCN(C(=O)/C=C\c2csc(C)n2)CC1 |
160,831,898 | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCOS(C)(=O)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCSc2nnnn2-c2ccccc2)NC(=O)[C@H... |
167,014,442 | C/C(=C\C=C/C(C)=N/C(N)N)c1ccc(S(C)(=O)=O)cc1 |
142,214,381 | C=NC(CC)(CC)CCC(C)C |
57,741,288 | CCCN(C(=O)OCOC(=O)[C@H](C)N)C(O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C |
100,281,794 | Cc1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c(C)c1 |
89,077,411 | C=C(C)C(=O)OCC1C[N+](C)(C)CC(=O)O1 |
145,254,225 | C=C(C)/C=C(\C=C(/C)CN1CCCCC1)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)c2n1 |
4,240,043 | COc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 |
136,403,411 | CN(C)Cc1ccc(CSCC/N=C2\NS(=O)(=O)C(S(C)(=O)=O)=C2N)o1 |
158,153,615 | C.COc1ccc(C(CC(=O)O)c2cnn(CCCc3ccc4c(n3)CCCC4)c2)cn1.COc1ccc([C@@H](CC(=O)O)c2cnn(CCCc3ccc4c(n3)CCCC4)c2)cn1.COc1ccc([C@H](CC(=O)O)c2cnn(CCCc3ccc4c(n3)CCCC4)c2)cn1 |
93,076,201 | Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2ccc(OC(C)C)cc2)cc1 |
127,038,971 | CC(C)=CCC/C(C)=C/Cc1cc(C2Oc3cc(O)c(C)c(O)c3C(=O)C2=O)ccc1O |
67,868,320 | CCOC(=O)C1=Cc2cc(F)c(N3CCC4(CC3)OCC(CN)O4)nc2N(c2ccc(F)cc2F)C1 |
67,637,525 | COc1ncccc1CC1CCN(C(=O)[C@@]23C[C@H](c4ccccc42)c2ccc(Cl)cc23)CC1 |
156,932,577 | CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
1,759,622 | O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Br)cc3)N2C(=O)CN1C1CCCCC1 |
70,812,854 | Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12 |
141,261,866 | O=C(NCC(O)CO)OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1 |
5,444,271 | Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl |
100,544,691 | COc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1 |
58,305,145 | Cc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C/CC(C)OC2=O |
124,689,391 | C[C@@H]1[C@@H](c2ccccc2)CCN1CCC(=O)O |
125,534,146 | C[C@@H](O)C(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C2(CCOCC2)C1 |
166,802,989 | COc1cccc(Cl)c1C(=O)NCC12CCCC(F)(CC(CCF)C1)C2 |
284,947 | COc1ccc(-c2cc(C(=O)O)c3cccc(C(F)(F)F)c3n2)cc1 |
70,508,116 | Cc1ccccc1/C=C1\CCn2c1nc1ccc(N)cc1c2=O |
51,985,044 | CCn1nccc1CN(C)C(=O)[C@@H](C)n1cc2c(n1)c(C)nn2C |
155,303,213 | O=C(COc1ccc(F)c(C(F)(F)F)c1)NCC[C@H](O)CNC(=O)COc1ccc(Cl)c(F)c1 |
134,219,697 | CC(c1ccccc1)N1CC2CCC1C2NC(=O)OC(C)(C)C |
158,117,995 | CCCCCCc1cc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3ccc(-c4ccc(CCC)cc4)cc3)cc2C)c(CCCCCC)cc1C.CCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4)cc3)c3cccc(C)c3)cc2)cc1 |
69,888,209 | CNC(=O)c1[nH]nc2c1C(=O)C(SC)=CC2=O |
89,833,122 | CC1C2C(CCOc3ccc(C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@@H]5OC(=O)c4ccc(OCCCC5C6CC56)cc4)cc3)C12 |
93,217,465 | COc1ccccc1Oc1c(CN(CC2CC2)C[C@H](O)COC(C)C)c(C)nn1-c1ccccc1 |
124,133,708 | O=C(NC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(F)c3Cl)ccc2O1)c1ccn[nH]1 |
124,511,704 | CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C |
143,637,106 | C=C/C(Br)=C(\N=C(/C)Nc1ccc(C(=O)N=S(C)(C)=O)cc1)NCC(C)O.CCC |
45,158,987 | CCOP(=O)(CCCCCCCCCCCCN)OCC |
168,866,769 | CCCCOC(c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1 |
54,786,392 | CCCC(=O)NNC(=O)CC1CCCC1 |
97,822,283 | COc1ccc(-n2c(S[C@@H](C)C(=O)NCC(C)=O)nnc2-c2cccc(OC)c2)cc1 |
170,734,369 | O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ccnc3nc(C4CCCCO4)[nH]c23)CC1 |
156,356,583 | c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4c3sc3ccc(-c5cccc6c5sc5ccccc56)cc34)n2)cc1 |
136,739,921 | COC(=O)c1ccc2c(=O)[nH]c(CO[C@@H]3CCCC[C@@H]3C)nc2c1 |
4,382,338 | O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl |
68,731,032 | CC(C)(C)CC(=O)Nc1ncno1 |
57,916,984 | [C-]#[N+]c1cc(C)c2oc(-c3ccc(Br)cc3)nc2c1 |
157,827,832 | CC(C)(C)Oc1ccccn1.CC(C)(C)Oc1cccnc1.CC(C)(C)Oc1ccncc1.CC(C)(C)Sc1ccccn1.CC(C)(C)Sc1cccnc1.CC(C)(C)Sc1ccncc1.Cc1cccnc1SC(C)(C)C |
5,178,250 | C=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 |
58,985,129 | O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(-c4cccc(Cl)c4)c3)CC2)C1 |
161,985,309 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCN(Cc1cccc2c3ccccc3c3ccccc3c12)c1ccccc1.c1ccc(N(Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)Cc2ccc3c4ccccc4c4ccccc4c3c2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21 |
25,844,441 | O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 |
137,057,005 | CC(=O)c1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(N7CC(N)C7)n6)cc45)[nH]c23)s1 |
125,841,396 | O=C1NC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)cc1 |
990,993 | COC(=O)c1cc(NC(=O)c2ccccc2Br)cc(C(=O)OC)c1 |
57,027,767 | OC(O)(O)CP |
139,364,304 | CCC(=O)C(NC(C)C)C(C)(C)S |
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