CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,773,873 | COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3COCC[Si](C)(C)C)c(Cl)cc1F |
171,084,799 | Cc1ccc(-n2cc([N+](=O)[O-])c(OCCCO)n2)c(C)n1 |
70,377,000 | C/C=C/C.C1N2CN3CN1CN(C2)C3 |
118,876,000 | C#CC(c1ccccn1)C(NC)C(N)=O |
146,251,919 | NCCCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCCCC2)n1 |
18,071,706 | Nc1ccccc1NC(=O)c1ccc2c(c1)CCC2 |
160,075,825 | C=C.CCC(N)CCCCN |
161,297,848 | CCC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 |
142,004,821 | C#C.C#C.CC.CCCCC1(CCCC)CCc2cc(N(C)C)ccc2SC1 |
59,139,663 | CC(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5c4CC(=O)N5)c(Cl)c3)c21 |
124,722,680 | N#CC[C@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2 |
151,454,155 | CCCCCCCCCCC(I)(CC)CC(F)(F)C(F)(F)C(F)(F)F |
13,183,608 | CC(Br)CNc1ccccc1 |
124,311,864 | CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 |
20,969,903 | O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc2N1 |
6,516,921 | COc1ccc(OCc2ccccc2)c(C(=O)/C=C/c2cc3ccccc3o2)c1 |
132,035,781 | O=C(c1cccs1)N(c1cn(-c2ccc(F)cc2)nn1)C1CCN(Cc2ccccc2)CC1 |
170,056,540 | CCC1OC(OC2C(CO)OC(O)C(NC(C)=O)[C@H]2O)C(O)[C@@H](C)C1O |
98,897,483 | COCCN1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1 |
21,475,318 | c1cncc(C2CCCCS2)c1 |
142,901,322 | COc1cccc(-c2cn(CCCOc3cccc(OCC(C)C(=O)O)c3)c(C(=O)c3cc4ccccc4[nH]3)n2)c1 |
99,781,045 | O=C(Nc1cc(Cl)cc(Cl)c1)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1 |
126,219,740 | CCCCCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O |
124,374,752 | COC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
35,378,679 | COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)cc1 |
21,208,867 | N#CC(C#N)=Cc1cc(I)c(OCc2ccccc2)c(I)c1 |
69,834,068 | COc1ccn(-c2ccc(C(N)=O)c(F)c2)c(=O)c1 |
71,779,885 | CCCCS(=O)(=O)NCC1CCN(c2ncccn2)CC1 |
153,322,419 | N#CC1(NC(=O)C[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCC(F)(F)CC2)CC1 |
124,309,969 | C=CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)SC1=S |
152,769,120 | O=C(O)c1[nH]c2ccc(O)c(Cc3ccc(Cl)c(C(F)(F)F)c3)c2c1Br |
142,667,503 | CCc1ccc(C=Cc2c3ccccc3c(C=Cc3ccc(CC)s3)c3ccccc23)s1 |
145,830,003 | CNC(=O)[C@H](Cc1ccccc1)N(O)C(=O)CCC(C)C |
57,449,782 | Cc1c(N2CCN(C(=O)NC(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1 |
23,630,278 | COc1cc(OC)c(Cl)c(NC(=O)Nc2cc(Nc3ccc(OCCN4CCOCC4)cc3)ncn2)c1Cl |
58,333,862 | CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC(O)C(NC(=O)C(C)(C)C)C3)nc2s1 |
5,495,555 | C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1ccccn1 |
146,244,027 | C=CN(c1ccccc1C)c1nc(OC2CC(N)C2)ncc1Br |
126,636,052 | CC1=CC(NCN)CC(C)C1 |
143,807,158 | CCC(=O)N1CCCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)C1 |
145,060,955 | CCCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2ccoc2)cc1)C(C)C |
143,223,623 | Cc1c(-c2ccc(O)cc2)n(-c2ccc(C(F)(F)F)cc2)c2ccccc12 |
57,493,940 | COc1ccc(CN(Cc2cc3ccc(-c4cc(-n5ccc(=O)[nH]c5=O)cc(C(C)(C)C)c4OC)cc3s2)S(C)(=O)=O)cc1 |
141,040,599 | C=CC(=O)NCCCC[N+](C)(C)CCC |
70,172,823 | C=C(C)C(=O)OC(C(=O)C(=C)C)(C(=O)C(=C)C)C(CO)(CO)C(O)(C(=O)C(=C)C)C(=O)C(=C)C.Nc1ccc(C(=O)O)cc1.OCC(CO)(CO)CO |
143,956,765 | C=N/C=C\C(Cl)=C(/C)N=O |
57,629,570 | CC(C)CC1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)NC(C)C)c1ccc2occc2c1 |
89,653,613 | COc1c(CCN(C)C)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCNCC3)c2)c1 |
139,423,372 | CC(C)c1cnc2nncn2c1 |
154,998,082 | CCC(=O)CCCOC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cc3ccccc3nc2OC)cn1C(=O)OC(C)(C)C |
4,101,699 | O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCCc1ccccc1Cl |
68,174,401 | COCC#Cc1ccc(C(C)C)cc1F |
139,663,902 | COC(=O)/C=C/c1cc(OC)c2oc(-c3ccc(O)cc3O)c(C(=O)OC)c2c1 |
157,287,540 | C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H... |
155,284,708 | Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@@H]3CC[C@@H]2N3CCO)nn1 |
163,764,580 | C=[N+]=CCC1CCC(O)C1 |
165,382,040 | CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ncccc2c1)B(O)O |
171,058,496 | C1=C\[SiH2]CCCCC/1 |
140,692,578 | COc1ccc(CO[C@@]2(O)CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@]3(C)C(C)=O)C2)cc1 |
89,043,378 | NCCCCNCCOC1[C@@H](O)[C@H](O[C@H]2OC(CN)[C@@H](O)[C@H](O)C2N)C(N)C[C@H]1NC(=O)Cc1cccc(N)c1 |
134,572,837 | C1=CC=Cc2ncncc2N=1 |
97,190,503 | CCc1nc(C)sc1CNC(=O)[C@H](c1cccnc1)N1CCOCC1 |
56,908,171 | NCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccccc3F)CC[C@H]21 |
57,817,479 | O=C(NCCO)Nc1nn[nH]n1 |
166,839,736 | C[C@]12CC[C@H]3C(CC[C@@H]4C[C@@](O)(C(F)F)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cc(S(C)(=O)=O)cn1 |
146,338,630 | CC(C)c1cc(NC2CCCCC2)[nH]c(=O)c1 |
25,459,524 | CCn1cc(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)cn1 |
2,392,246 | CCCCCCc1ccc(-c2csc(N)n2)cc1 |
92,228,259 | COc1ccc(/C=C\C(C)=N/NC(=O)c2ccncc2)cc1 |
58,814,573 | CCCN(C)/C=C/C=C(\C#N)C(=O)OCC(CC)(COC(=O)/C(C#N)=C/C=C/N(C)CCO)COC(=O)/C(C#N)=C/C=C/N(C)CCO |
1,227,299 | O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccc(Cl)c1Cl |
67,483,696 | NN=Cc1ccc(OCCNCc2ccc(OC(F)(F)F)cc2)c2ccccc12 |
22,604,536 | O=C(O)CCCl.[TlH3] |
159,677,879 | O=C(O)[C@@H]1CC[C@H](O)CN1.S.S |
153,538,144 | Brc1c(NC2=NCCN2)ccc2nccnc12.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 |
126,365,466 | C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 |
132,250,611 | CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H](OC(CF)C(C)O)[C@@H](O)CO)NC(=O)CCCCCCCCCCc1ccc(Oc2ccc(F)cc2)cc1 |
124,857,998 | N[C@]1(C(=O)O)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 |
136,013,641 | CC(C)Cc1cc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)nc(N)n1 |
5,821,379 | N#C/C(=C\c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1ccc(Br)cc1 |
144,827,312 | C1=CC(C2=CCCC=C2)=CCC1.CC1(C)c2cc(N)c3ccccc3c2-c2c1cc(-c1ccc(-c3ccccc3)cc1)c1ccccc21.c1ccc(-c2ccccc2)cc1 |
136,128,313 | CCC(=NOCCCCc1ccc(F)cc1)C1=C(O)CC(C2CCCSC2)CC1=O |
155,680,874 | Oc1ccc2[nH]ccc2c1Cc1ccccc1CCNCC(F)(F)F |
67,013,667 | C[C@H]1CN(S(=O)(=O)c2nc3ccc(Cl)cc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1 |
122,664,035 | CN(C)c1ccc2c(=O)n(-c3cccc(-c4cc(Nc5ccc(OCCO)c(OCCI)c5)c(=O)n(C)c4)c3CI)ccc2c1 |
100,363,608 | CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 |
67,828,384 | COC(=O)C(=CO)c1ccc(F)cc1 |
168,953,642 | O=C(CO)Nc1ccc(Nc2nc3cc(Cl)cc(Cl)c3o2)cc1 |
141,810,732 | OCn1c(Cl)nc2cc(Cl)c(F)cc21 |
129,859,325 | O=Cc1cccc2c1[nH]c1c(C=O)cccc12 |
89,002,205 | CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(C(C)(C)C)s3)c3nsnc23)sc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(C(C)(C)C)c3ccccc3c1-2 |
97,266,310 | COC(=O)C[C@@H](c1ccco1)c1oc(CSc2ccccc2F)cc(=O)c1O |
58,397,833 | Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCF)ccc21 |
122,589,632 | Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3[nH]ccc3n2)c1 |
130,351,474 | C=C1CN1Cc1cccc(/C(C)=N/C=C(\C)OC(CCC)CCC)c1 |
130,177,322 | CC(C)CC12CC3CC(C1)CC(c1cc(C(C)(C)C)cc(CS[C@H]4CCCCCC[C@H]4SCc4cc(C(C)(C)C)cc(C56CC7CC(CC(CC(C)C)(C7)C5)C6)c4O)c1O)(C3)C2 |
144,856,721 | C=C(I)/C(=C\C=C(C)C)c1cc(-c2ccccc2)ccc1C |
150,757,906 | COc1ccc(NC(=O)CCC(F)(F)Cl)cc1 |
89,615,576 | Oc1cc(O)c(CNC23CC4CC(CC(C4)C2)C3)c(O)c1 |
160,984,054 | [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4nc(C)cc(C(N)=O)n4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4nccc(C)n4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nc(C)cc(C(N)=O)n4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nc(C)cc(C(N)=O)n4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4nccc(C)n4)CC3)c2c1 |
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