CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,172,010 | CC(C)(C)OC(=O)Nc1cnn(-c2ccc(Br)cc2F)c1C(F)(F)F |
67,354,955 | Cc1ccc(C2=CCNCC2)cc1C.FC(F)(F)Oc1ccc(C2=CCNCC2)cc1 |
156,791,325 | O=c1c(-c2ccoc2)ccnn1CCCCCl |
71,335,627 | O=C(OOC(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F |
159,671,419 | C=CCBr.C=CCc1c(C)c(OC)c(OC)c(OC)c1OC.COc1c(C)c(Br)c(OC)c(OC)c1OC |
68,613,487 | CNC1NC(Cl)=CC2=C1CN(C)C=C2 |
57,586,765 | C=CC/C=C/CBr |
117,973,380 | C[C@@H]1CN(c2ncc(OC(=O)O)cn2)C[C@H](C)N1CC(=O)N1CCc2nc(-c3ccccc3)sc2C1 |
66,624,194 | CCOP(=O)(OCC)N(C)C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 |
138,580,300 | CC(C)(C)CC(=O)NC(C)(C)SS |
132,075,698 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4c(-c6ccccc6)nc(-c6ccccc6)nc4n5-c4ccccc4)c3)n2)cc1 |
143,416,868 | N#CC/C=C/C(=O)/C=N/NC(N)=O |
52,907,020 | C[C@@](O)(CNC(=O)c1ccco1)C1CC1 |
115,047,058 | Cn1c(=O)cc(N)c2ccc(Br)cc21 |
164,719,014 | CCOC(=O)c1cc(C)nn1-c1ccc(F)cc1I |
14,614,351 | CC(C)(C/C=C/c1ccc(/C=C/CC(C)(C)CC(=O)O)cc1)CC(=O)O |
16,347,699 | CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CCc3ccccc3)CC2)c1C |
155,394,010 | C=C/C=C\C1=C(C)c2c(S)cccc2C1 |
153,752,219 | CCCCOCCCCOc1cc2c(c(F)c1F)CC(c1ccc(OCC(Cl)CCCC)cc1)CC2 |
44,456,004 | Cc1cc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)oc1C |
125,148,451 | CC[C@@H](Nc1nnnn1-c1ccccc1)C(=O)N1CC[C@H](C(=O)O)C1 |
137,236,229 | CSC1=NN2C(=c3ccccc3=N[C@@H]2/C=C/c2ccco2)C(=O)N1 |
141,448,173 | Cc1ccc(C(=C(C#N)C#N)N2C(=O)CCC2=O)cc1 |
140,105,467 | C=CC[Sn](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 |
141,924,582 | O=[N+]([O-])C1=C(Cl)SC(S(=O)(=O)Cl)=CC1 |
125,522,458 | Cn1c(CCCNC(=O)N(CC2CC2)C[C@H]2CCCO2)nc2ccccc21 |
143,261,414 | C#C.CCS(=O)(=O)c1ccc(NC(=O)OC)cc1[C@H]1CCCN1C(=O)CNc1ccc2c(N)nccc2c1.FC(F)C(F)(F)Oc1ccccc1 |
161,202,752 | [C-]#[N+]c1cc(C)c(NC(=O)C[P+](C)(C)C)c(C)c1.[Y] |
88,773,538 | CON=CN1CCOCC1C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=[N+]([O-])C1 |
97,813,851 | C[C@@H](C#N)N1CCC([C@H](O)c2ccccc2)CC1 |
101,591,141 | C[C@@H](O)C(O)[C@@H](C)O |
140,747,599 | O=S(=O)=C1C=CC=CC1c1ccccc1 |
56,752,525 | Cc1cc(CN(C)C(=O)c2coc(COc3cccc4cccnc34)n2)no1 |
67,625,604 | CCCCCCC(C(=O)NCC(=O)N1CCOCC1)C(=O)N1CC(NC(=O)OC)Cc2ccccc21 |
92,607,728 | CN1C[C@@H](C(=O)N2CCC[C@](Cc3ccccc3-c3cccs3)(C(N)=O)C2)CC1=O |
53,778,644 | O=C(Nc1nc2ccccc2[nH]1)c1ccc(CCO)cc1 |
142,585,445 | CC(C)(C)OC(=O)COc1ccc2c(c1)OCCO2 |
38,420,556 | CS(=O)(=O)NCCCNC(=O)c1cc(Cl)c2c(c1)OCCO2 |
164,624,930 | Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@@H]2C[C@@H]2F)nc1-c1cnn(C(C)C)c1 |
18,361,301 | CCOC(=O)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1 |
13,206,338 | COC1/C=C/C=C/C=C\CC(OC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(C)C(O)/C(C)=C/CCC2=CC(=O)C=C(NC(=O)C1)C2=O |
124,177,872 | C[C@H]1OC(CO)[C@H](O)[C@H](O)C1NC(=O)c1c(Cl)c(Cl)c(N=[N+]=[N-])c(Cl)c1Cl |
58,422,283 | C=C(C)C(=O)OCSCC(C)(C)C |
136,419,246 | CC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c3cnc4nccc4c23)C1 |
67,252,027 | CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1C(F)(F)F |
126,329,964 | Cc1cccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)cc2Br)c1 |
123,417,712 | CCS(=O)(=O)CCNCC1CN2C=NC(C(=O)NCC(O)CN3CCc4ccccc4C3)=CC2=N1 |
20,293,859 | CCCCCCCC(OP(=O)(O)O)(c1ccc(CO)cc1)c1ccc(CO)cc1 |
12,314,479 | CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
134,586,647 | N#C/C(=C\[C@H]1CC1(F)F)C(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1 |
170,130,679 | C/N=C(\N/C=C/C(F)(F)F)N[C@H]1CCC(N(C)CC(F)CCNC)C1 |
153,396,774 | CC.CCC(=O)N1CCC(OC(C)C)C1 |
89,989,005 | C=CC[C@@H](CO)[C@@H](O)COCc1ccccc1 |
160,666,552 | C.C.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C=O.CC(C)[C@@H]1CC[C@@H](C)C[C@@]12CO2.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C=O.[SH].[W] |
143,527,357 | CCC1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(C)(C)C(=O)N4C)c(OC)c2)C1 |
58,055,558 | O=C(CO)c1ccc2c(c1)C1CCC2N1C(=O)c1ccc(Cl)cc1 |
132,079,860 | CNNC1=c2ccc(-c3ccc(C(=O)N4CCNC(=O)C5(CC5)NCC4)cc3)cc2=CCCC1 |
89,898,974 | CCOc1ccc(COc2ccc(C3CC=C(c4ccc(OCC)c(F)c4F)CC3)c(F)c2F)c(F)c1F |
22,748,830 | Cc1c(CCOCc2ccccc2)c2ccccc2n(Cc2ccc(Br)c(Cl)c2)c1=O |
53,946,735 | Cn1c(C(=O)NCCCO)c2ccc(Cl)cc2c1-c1ccccc1 |
18,520,332 | [O-][S+]1C(CS)CCCC1CS |
59,676,178 | C=C(C)C(=O)OCCOCO |
134,172,288 | CCNC(CCCCO)c1ccccc1 |
163,979,904 | CCCC(Cc1c[nH]c2ccccc12)NC(=O)C(N)=N/C(N)=[N+]1\CCN(C)C(C)(C)C1 |
24,849,360 | O=CN(O)C[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cnccn1 |
53,358,583 | C=C(CN)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1 |
92,152,272 | C[C@H](CN)OS(=O)(=O)O |
28,283,942 | CC1=C2C(=O)Oc3ccccc3[C@@H]2C(C(=O)OC(C)(C)C)=C(C)N1 |
46,326,693 | Cc1nnc2ccc(N3CCC(C(=O)NC4CCCCC4)CC3)nn12 |
124,300,828 | C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21CC |
160,089,914 | COC(=O)CCCc1cccc2c1OC1CC(OC(C)=O)C(C=O)C21.COC(=O)CCCc1cccc2c1OC1CC(OC(C)=O)C(CO)C21.[B] |
54,506,793 | C=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C3CCC(CCCCCCC)CC3)cc2)cc1 |
143,668,124 | CC.CC.CCCCCNC(C)=O |
11,775,897 | CN1CCC(O)(c2cccc(Cl)n2)CC1 |
156,774,837 | CCc1cccc(N(C#N)C#N)c1OC |
57,748,731 | C[C@H](CN1CCOCC1)n1c(NC(N)=O)nc2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc21 |
129,040,570 | C=Cc1ccc(NC(=O)OC)c(COc2ccc(C)cc2C)c1 |
11,225,403 | CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2Cl)c(=O)n1CC |
163,382,289 | CC(C)(O)C(C1CC1)N1Cc2cccc(NC(=O)c3ccnc4c3OCCO4)c2C1=O |
137,104,037 | CNc1ccc(C)cc1/C(=C/O)c1c(N=O)c2ccccc2n1N |
141,888,387 | CC(=O)OC1CCC2(C)C(=CCC3C2CC[C@]2(C)C(C(C)=O)=CCC32)C1 |
95,330,090 | Cn1nc(CC(C)(C)C)cc1NC(=O)NC[C@@H](O)c1ccccc1F |
59,560,610 | CC(C)(C)OC(=O)NC1CCc2nn(-c3cccc4cccnc34)cc2C1 |
66,592,300 | O=C(OC1C[N+]2(CCCOCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 |
86,632,557 | O=C(O)c1cc(Br)cn1-c1cccnc1Cl |
136,015,080 | O=C(CCCc1nc2ccccc2c(=O)[nH]1)OC1CCCCCCC1 |
26,403,450 | O=C(c1ccco1)N1CCc2[nH]nc(-c3ccccc3F)c2C1 |
167,527,480 | CCc1c(-c2ccc(NC(=O)[C@H](CCCC(Cl)Cl)NC(=O)OC(C)(C)C)cn2)c(C)nn1COCC[Si](C)(C)C |
87,447,067 | CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cccc(C(=[Zr+2])c2cccc(F)c2)c1 |
129,906,418 | O=C(c1ccncc1)N1CCN(c2nc3ccccc3c3ccccc23)CC1 |
170,448,695 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c6cccc7c6c(cc4n5-c4cccc5ccccc45)-c4ccccc4S7)ccc32)cc1 |
2,141,211 | COc1ccc(-c2nc(=S)c3c([nH]2)Oc2ccc(C)cc2C3)cc1 |
143,835,144 | CC.CC.CC.NCC(=O)Nc1ccc(Cl)cc1Cl |
167,198,749 | Cc1cc(C2(C#N)CC2)nc(F)c1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1 |
59,306,377 | COCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1 |
99,936,421 | CNC(=O)C[C@@H](C)N(C)Cc1cccc2c(C)cccc12 |
3,556,267 | N#CC(c1nc(O)c(C2=c3ccccc3=NC2=O)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
167,137,990 | CC(C)C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
59,313,936 | N#Cc1cnc2c(NC3CC3)cc(Nc3ccc(Cl)c(-c4ncco4)c3)nn12 |
124,301,758 | CC1=C[C@@H](C)C(=O)N(CCCN(C)C)C(C)=C1 |
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