CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,346,995 | Cc1nc(Nc2ccc3cc[nH]c3c2)cc(-c2cc(Cl)ccc2C)n1 |
161,798,341 | CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(O)(C(=O)[O-])C(F)(F)F.CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
1,087,044 | N#CC(C#N)=Cc1cn(CCC(=O)O)nc1-c1ccccc1 |
153,454,109 | CC(C)(C[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(Br)cc1)[S+](N)[O-] |
88,848,018 | CCCCCCCC/C=C\CCCCCCCCOC(=O)CCS.CCCCCCCC/C=C\CCCCCCCCOC(=O)CCS.C[Sn]C |
170,981,088 | CNC(=O)c1ccc(OC2CCN(Cc3cc4[nH]c(=O)n(C)c(=O)c4s3)C2)c(C)n1 |
43,836,983 | CCc1c(C(=O)Nc2ccccc2C)nnn1-c1ccc2noc(-c3ccccc3)c2c1 |
170,686,772 | Cc1cc2cnc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)nc2c(N2CC3(CCNCC3(F)F)C2)n1 |
42,099,649 | COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c1 |
53,014,469 | Cn1nc(-c2nc(-c3cccc(Cl)c3)no2)ccc1=O |
71,712,470 | CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 |
160,727,579 | c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7ccccc7)cc6)cc5)ccc43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc43)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)cc5)ccc43)c2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5ccc(-c6... |
144,143,971 | CC1=CCCC(c2cccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(C(C)(C)C)ccc43)c2)=C1 |
129,336,249 | CN(C[C@H]1CN(CCc2cccs2)CCO1)c1nccn(C)c1=O |
27,220,917 | C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N(C)CC(=O)Nc1ccccc1Cl |
145,641,130 | c1ccc2c(c1)C[n+]1ccccc1-c1ccccc1-[n+]1ccccc1-c1ccccc1C[n+]1ccccc1-2 |
40,968,869 | C[C@H]1CN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3Cc3cccnc3)c2)C[C@H](C)O1 |
22,497,283 | CCCOC(COC1CCCS1(=O)=O)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C |
97,228,407 | Cc1occc1C(=O)N1CCCCC[C@H]1C[C@H](O)c1ccco1 |
158,388,958 | CN(C)CCOC1(C)C=CC=CN1 |
47,066,911 | COC(=O)[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C(C)C |
102,272,582 | CC(C)(C)OC(=O)/C=C/c1c2c(cc3c1CCO3)OCCC2 |
133,081,392 | CC(C)(C)C(=O)n1nc(-c2ccco2)nc1NCc1ccccc1 |
170,298,363 | CO[C@@H]1[C@H](SCOC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(COP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2CC(=O)N(C)C)O[C@H]1n1cnc2c(N)ncnc21 |
142,895,018 | C=C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)CNC(=O)OC(C)(C)C |
69,715,402 | C(=C(c1ccccc1)n1[nH][nH]1)c1ccccc1 |
129,071,396 | Cc1cc(O)cc2c1C(C)(C)NC21CCCCC1 |
142,192,142 | C=CC.CC.CC.Cc1cc(OC(=O)c2ccc(Oc3cc4c(cc3C)COC4C)o2)nc(N(C)C)c1 |
142,863,910 | C=C(NCC1CCOCC1)/C(=C/N=C(\C)Nc1ccc(F)cc1F)C(=C)C(F)(F)F |
153,496,082 | Cc1cnc(OCC2CCOCC2)c2ccc(NC(=O)c3ccccn3)cc12 |
167,372,095 | CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C |
163,415,058 | CO[C@@H]1C(O)C(O)[C@H](Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C |
11,375,819 | Clc1ccc(-c2c3ncnc(N4C5CCC4CC(N4CCCC4)C5)c3nn2-c2ccccc2Cl)cc1 |
6,089,840 | CCN1C(=O)/C(=C/C=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc2nc(C)sc2c1 |
57,063,756 | COCC(Cl)c1nsc(Cl)n1 |
68,698,584 | COCCN(Cc1cccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)c1)C(=O)O |
87,995,316 | CC(=O)NC(=O)[C@@H](N)CC(C)C.CSCC[C@](C)(N)C(=O)O |
71,025,603 | CS(=O)(=O)N1CCC(N)(c2ccc(O)cc2)CC1 |
160,184,120 | CCCCCOc1ccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1.[B]C=C(c1ccccc1)c1ccccc1 |
135,203,330 | CNC(=O)OCCNC(=O)c1ccc(COc2ccccc2CNC(=O)Nc2cc(OC(F)(F)F)ccc2OC)cc1 |
96,555,151 | C[C@H](c1ccccn1)N(CC(=O)O)C1CC1 |
146,477,076 | CC[C@@H](NCC(=O)[C@@H]1C[C@H](NCCOCCOCCC(=O)N(C)CCn2nc3c(c2C#N)-c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1 |
53,158,442 | O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1 |
92,599,340 | COc1cccc(CC(=O)N2CCCC[C@H]2c2ccnc3ncnn23)c1 |
169,085,760 | COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cc3c(N4CC(F)(F)C4)ncnn3c2)cs1 |
99,778,285 | CCc1nnsc1C(=O)N1CCC[C@](CC)(CO)C1 |
89,814,977 | CCCCCCCC/C=C/CCCCCCC(CCCCCCCC)(C(=O)O)[Si](C)C |
169,431,159 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.S |
99,967,672 | CN1CCN(C(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 |
144,210,048 | C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.S |
669,001 | C[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 |
49,656,264 | Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnnn1 |
144,153,261 | [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(C34CCC(CNC(=O)CCC(=O)/C=C/c5ccccn5)(CC3)CO4)cc2n1 |
87,250,817 | OP(O)(O)=S(c1ccccc1)c1ccccc1 |
18,937,236 | COc1cc(C)c(S(N)(=O)=O)cc1C(=O)N=C(N)N |
68,152,242 | CCOC(=O)CCCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1OC |
42,587,753 | COc1cc([C@@H]2CC(=O)Nc3ccsc32)ccc1OCc1ccc(F)cc1 |
137,116,977 | Fc1cc(OCCN2CCCC2)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1 |
49,676,619 | COCCN(Cc1ccsc1)C(=O)c1nc2ccccc2s1 |
139,575,915 | CN1CCN2c3ccc(Nc4ncc(C(N)=O)c(NC5CC5)n4)cc3OC[C@H]2C1 |
165,083,120 | COC(=O)c1cc2nc(N)n(C)c2cc1F.COC(=O)c1cc2nc(Nc3nc4ccccc4o3)n(C)c2cc1F.Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCOCCO)c(F)cc21.Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)O)c(F)cc21 |
71,809,335 | O=C(Cn1cncn1)N1CC(S(=O)(=O)C2CCCCC2)C1 |
164,988,680 | CCn1ncc2c1-c1cnc(N)c(c1)OC(CO)c1cc(C)ccc1-c1nccn1C2 |
91,849,948 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]5NC(C)=O)O[C@@H]4C(=O)O)O[C@H](CO)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O |
145,643,546 | Cc1cc(OC2CN([S+](C)[O-])C2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O |
156,737,855 | COc1cc(F)cc(C(C)(C)C)c1OC |
160,440,218 | C=C(C)Cc1ccccc1.CC(=O)OCc1cc(C)c(C)cc1[N+](=O)[O-] |
135,645,259 | C=CCc1c(C)nc(Nc2nc(C)c3cccc(OCC)c3n2)[nH]c1=O |
132,142,644 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](O[C@@H]3[C@H](OCc4ccc5ccccc5c4)[C@@H](OCc4ccc5ccccc5c4)[C@@H](OCCCCCOC(=O)NCc4ccccc4)O[C@@H]3COCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]23)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1O |
144,894,347 | [H]/N=C1\N=CC(/C=C/C(N)=O)=C1N |
58,153,672 | CCCCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O |
118,394,725 | Cc1cc(OCCCc2c(C(=O)NC3CCN(C(=O)C(=O)O)CC3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl |
18,951,552 | CCCCCCCCCCCCCCCCOc1cc(OCCCCCCc2cccc(O)c2O)cc(C(=O)O)c1 |
87,523,148 | OC[C@H]1O[C@@H](O)[C@H](OOc2cccc3ncn(Cc4ccc(-n5cccc5)cc4)c23)[C@@H](O)[C@@H]1O |
124,868,283 | O=C(O)[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)C1 |
125,921,406 | Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(Cl)cc1Cl |
157,593,114 | C=O.COCOC(=O)NCC(O)NC(=O)OCOC |
10,100,862 | CCN(CCCCOP(=O)(O)O)CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)c2cc1OC |
2,251,280 | CCN(CC)c1ccc([C@@H]2Nc3c(ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc1 |
139,420,477 | CC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccn3)cn1)CC21CC1 |
14,135,658 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12 |
161,515,020 | Cl.Cl.[CH]1C=CC=C1.[Zr+2].[c-]1ccccc1.c1cc[cH-]c1 |
163,603,997 | O=C1CCC[C@@H](O)S1 |
154,289,653 | CCN1CCN(c2cc(Cl)c(C)cc2[N+](=O)[O-])CC1 |
137,370,552 | O=C(Nc1ccc(N2CCOCC2)cc1N1CCC(F)CC1)c1csc(-c2cn[nH]c2)n1 |
19,890,452 | CCCC(=O)Oc1cc2cc[nH]c2cc1OC(=O)CCC |
87,710,858 | CC(C)(C)OC(=O)N1CCC[C@H]1/C(O)=C1\C(=O)O[C@H](CCc2ccccc2)C1=O |
126,498,950 | CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCCN(C)C1 |
126,483,001 | COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)Nc2ccc(OC)cc2)CC1 |
100,728,452 | CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc21 |
16,895,740 | COc1ccccc1OCC(=O)NCC1CCN(Cc2ccccc2)CC1 |
66,666,018 | Cc1nc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c(NC(C)C)n2n1 |
138,731,523 | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCc2ncnn2CCNC(=O)C1=O |
124,664,200 | COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 |
118,456,190 | CCn1c(C(C)(C)Oc2ccc(Cl)cn2)nc2cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)ccc21 |
22,352,857 | CCCCCCCCCCc1ccc2sc3ccccc3c(=O)c2c1 |
143,058,519 | CNc1nccs1.[H]/N=C(\CN)C(C(=O)C=O)C(=O)Nc1ccccc1 |
68,533,629 | CN1CC[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CO)C1 |
45,110,581 | CC[N+](CC)(CC)CCOCCOCCOC(=O)c1cc(O)c(O)c(O)c1 |
158,295,445 | C.CCOC(=O)c1cnn(C)c1C.COCCOc1ccccc1C |
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