CID int64 39 178M | smiles_canonical large_stringlengths 2 160 |
|---|---|
69,610 | CP(=O)(F)F |
2,784,152 | COP(F)F |
129,657,805 | FC(F)OP |
143,199,027 | OPC(F)F |
155,149,130 | C=P(O)(F)F |
88,581,850 | [3H]C(P)PF |
10,877,066 | [2H][B-](CC)(CC)CC |
8,301 | FC(F)=C(F)F |
177,518,573 | F[C]C(F)(F)F |
154,253,585 | [NH-]OC(F)(F)F |
54,400,422 | OC(OF)OF |
57,797,200 | OOC(O)(F)F |
101,046,841 | OOOC(F)F |
167,004,315 | C[P+](N)(F)F |
59,664,635 | [3H]C(=O)C(F)(F)F |
10,329,252 | FCC(F)(F)[17F] |
10,441,652 | FC(F)(F)C[17F] |
101,079,708 | [2H]C([O-])C(F)(F)F |
154,410,378 | O=[P+]1C=CC=N1 |
174,776,589 | O=[P+]1C#CNC1 |
6,409 | OCC(F)(F)F |
73,947 | COC(F)(F)F |
185,647 | OC(F)(F)CF |
12,713,326 | FCOC(F)F |
17,896,683 | OC(F)C(F)F |
58,937,543 | CC(F)(F)OF |
59,913,321 | FCC(F)OF |
129,818,445 | FOCC(F)F |
16,213,591 | O=C1[13CH]=[13CH]C(=O)O1 |
87,229,156 | O=[13C]1C=C[13C](=O)O1 |
87,565,324 | NNC(F)(F)F |
141,193,074 | FNNC(F)F |
88,443,497 | O=C1C=C[14C](=O)O1 |
20,440,973 | O=C1N=NC=C1F |
57,005,678 | O=C1N=CN=C1F |
57,248,902 | O=C1N=CC(F)=N1 |
69,121,507 | O=C1C=NC(F)=N1 |
59,073,143 | [CH2]=[Al][O]C(C)=O |
59,861,944 | C=CC(=O)[O][Al] |
87,266,909 | C=CC[O][Al]=[O] |
87,766,894 | [CH3][Al]([CH]=O)[CH]=O |
88,322,856 | CC(=O)C[O][Al+2] |
153,438,514 | [CH3][Al]1[O]C=C[O]1 |
154,380,361 | C1=C[O][AlH][O]C1 |
158,699,004 | C[C](=[AlH])C(=O)O |
160,026,197 | CCC(=O)[O][Al+2] |
160,519,268 | C=CC(=O)[O][AlH2] |
173,463,410 | O=[C]1CC[O][AlH]1 |
174,496,691 | [CH2]=[Al][C](=O)OC |
174,870,396 | O=C(O)C[CH2][Al+2] |
175,777,641 | O=[C]1OC[CH2][AlH]1 |
18,968,226 | C1=COPC=C1 |
19,890,579 | C1=C2OP2CC1 |
20,696,990 | C#CCCP=O |
21,095,499 | Pc1ccco1 |
88,499,498 | O=C1C=PCC1 |
89,294,644 | C#CC(C)P=O |
91,245,692 | CCC#CP=O |
101,438,846 | O=[PH]1C=CC=C1 |
102,041,861 | CP1C=CC1=O |
102,041,863 | CP1OC12C=C2 |
129,736,895 | O=C1C=CPC1 |
129,771,637 | O=C1CCC=P1 |
129,841,297 | O=C1CCC1=P |
132,134,911 | Cc1cocp1 |
135,083,932 | C1=CPC=CO1 |
141,090,533 | O=C1C=CCP1 |
141,170,867 | C=C(C)C#P=O |
141,184,629 | Pc1ccoc1 |
141,264,269 | [O-][P+]1=CC=CC1 |
150,896,913 | O=PC1C=CC1 |
151,621,621 | C=CC(=C)P=O |
152,342,441 | Cc1ccop1 |
153,923,695 | C1=CCOP=C1 |
154,094,819 | O=C1CC=PC1 |
160,714,320 | C1=CP=CCO1 |
171,037,585 | C=CC=CP=O |
175,035,001 | OC1C=CC=P1 |
13,716,258 | Cn1cpcn1 |
23,279,320 | Cn1nccp1 |
57,182,093 | Pc1ncc[nH]1 |
59,383,102 | N#CCCN=P |
59,928,327 | Pn1ccnc1 |
85,675,588 | Cn1cnpc1 |
86,257,055 | C1=CNPN=C1 |
89,208,313 | Pn1cccn1 |
90,707,278 | Pc1ccn[nH]1 |
135,454,215 | Cc1cp[nH]n1 |
136,396,122 | Cc1cn[nH]p1 |
143,367,685 | Cn1ccnp1 |
145,554,618 | Pc1cn[nH]c1 |
148,548,201 | Pc1cnc[nH]1 |
155,474,366 | C=NP(C)C#N |
175,072,788 | N#CCCP=N |
7,058,078 | [NH3+]CC(F)(F)F |
21,292,558 | CC[N+](F)(F)F |
154,097,649 | C[NH2+]C(F)(F)F |
12,205,407 | O[13c]1[13cH][13cH][13cH][13cH][13cH]1 |
129,868,432 | C#CC(F)(F)C#C |
13,000,553 | [2H]C1=C([2H])C(=O)OC1=O |
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