CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,186,785 | COc1ccc2c(c1)CCCC2CC(=O)N(C)C |
132,013,486 | CC(C)OC(=O)N1CCN(c2ccn3ncc(-c4cncc(F)c4)c3n2)CC1 |
146,436,907 | CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5-c5ccccc5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C |
5,890,757 | Fc1ccc(-c2ccc(/C=N\Nc3nc4ccccc4s3)o2)cc1 |
134,394,592 | O=C(NC(Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cncc1Cl |
43,520,696 | CN(C)S(=O)(=O)Nc1cccc(Br)n1 |
23,655,911 | COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1 |
159,738,107 | COP(=O)(CN(C)C(=S)C1(C)CC1)CP(=O)(CN(C)C(=S)C1(C)CC1)OC |
142,565,018 | Cc1cc(C)c(-c2cc3n(CC(=O)Nc4ccc(F)cn4)c4c(c(=O)n3n2)CN(C(C)C)C4=O)cn1 |
68,258,847 | c1cc(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3)[nH]2)ccc1-c1ccc2nc([C@@H]3C[C@H]4C[C@H]4N3)[nH]c2c1 |
130,323,263 | N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O |
129,272,097 | Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1CC(=O)N2 |
15,516,206 | C[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C |
160,575,708 | [C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc3c3ccc(-c4cc(C)cc(C(F)(F)F)c4)cc32)cc(C#N)cc1-n1c2cc(-c3cc(C)cc(C(F)(F)F)c3)ccc2c2ccc(-c3cc(C)cc(C(F)(F)F)c3)cc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3ccc(-c4ccc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc(C#N)cc1-n1c2ccc(-c3c(C)cc(C)cc3C)cc2c2cc(-c3c(C)cc(... |
17,936,500 | NC(=O)Oc1cccc2[nH]c(N3CCN(C4CCCCC4)CC3)nc12 |
88,416,284 | O=C(Cl)c1ccc(Br)cc1COC(F)(F)CF |
66,772,444 | COC(=O)c1cc(F)cc2c1c(CNC1CN3CCC1CC3)nn2C |
122,644,230 | COc1cccc([C@@H](C)N(C)c2cnc3cc(-c4ncnc5[nH]ncc45)ccc3n2)c1 |
166,759,041 | CC(NC(=O)c1cccc(SCC(F)(F)F)c1C(F)(F)F)c1ncnn1-c1ccc(F)cn1 |
132,243,147 | CC1CC(NC(=O)c2cc(C3CC3)on2)CCN1C(=O)CC(C)(C)C |
158,458,087 | C.CC(=O)/C=C1\C2OC3(C)CC2CC1(C#N)C3.CC(=O)CC1C2OC3(C)CC2CC1(C=O)C3.CC12CC3CC(C#N)(C1)C(=O)C3O2.CC12CC3CC4(C=CC(=O)C(C)(CCC#N)C4C3O1)C2.CC12CC3CC4(C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C4C3O1)C2.CC12CC3CC4(C=CC(=O)C(C)(CCC(=O)O)C4C3O1)C2.CC12CC3CC4(C=CC(=O)CC4C3O1)C2.CC1C(=O)C=CC23CC4CC(C)(C2)OC4C13.Cc1ccc(O)c(N)c1O... |
14,325,456 | CC(=O)OC(C)(C)c1cccc(C(C)(C)OC(C)=O)c1 |
3,035,123 | O=C1CCC2(C(=S)N1)c1ccccc1CCc1ccccc12 |
154,288,037 | CCCCOC(COOOC(=O)OC(=O)O)OCCCC |
28,193,954 | O=C([C@H]1CCc2ccccc2N1)N1CCCC1 |
94,614,737 | COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12 |
89,218,588 | Nc1cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)cc(C(F)F)c1 |
156,441,354 | CCOP(=O)(CC(=O)N(C)CC(=O)N[C@H](COc1cc(Br)ccc1C(=O)O)CC(=O)N1CCOCC1)OCC |
166,868,526 | Cc1csc(C(=O)NOCCOc2sc(C(=O)NOCCO)c(C(F)(F)F)c2C)c1F |
89,599,421 | O=C(Nc1nccn1-c1cc(C(F)(F)F)ccc1F)C1CCCCCC1 |
51,423,163 | C[C@@H]1CCC[C@H](C)N1C[C@H](O)COc1ccccc1F |
160,697,982 | N#Cc1ccc(N)cc1-c1ccccc1.O=COO.OC(C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CCc2ccc(C#N)c(-c3ccccc3)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CCc2ccc(C#N)c(-c3ccccc3)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@]2(C)CO2)cc1C(F)(F)F |
142,351,123 | CC.CNCCOCCOC |
118,069,089 | C=C(C)C(=O)OCc1cccc(C(=O)c2ccc(OC)cc2)c1 |
161,988,628 | Cc1c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cccc1/N=C1\NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1N/C(=N\c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1NC(=O)C(=C2N=C(c3c(O)[nH]c(=O)[nH]c3=O)c3ccccc32)C(=O)N1.[C-]#[N+]/C(C(=O)NC)=C1\N=C(c2c(O)[nH]c(=O)[nH]c2=O)c2ccccc21 |
67,126,398 | N#Cc1cc(S(N)(=O)=O)cc(Cl)c1NCC1CCOCC1 |
164,063,218 | c1ccc2c(c1)Cc1c-2c2c(c3ccccc13)-c1ccccc1C2.c1ccc2c(c1)Cc1c-2ccc2c1-c1c(ccc3ccccc13)C2.c1ccc2c(c1)Cc1c-2ccc2c1-c1cc3ccccc3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1-c1ccc3ccccc3c1C2.c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2ccccc2cc1C3.c1ccc2c(c1)Cc1ccc3c(c1-2)-c1ccc2ccccc2c1C3 |
91,198,510 | Cn1ncc2cc([C@@]34CNC[C@@H]3C4)ccc21 |
98,118,284 | C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@H](CCC(=O)O)[C@@H]3C |
12,992,581 | CCn1c2ccccc2c2cc(C(=O)NCCCCCNS(=O)(=O)c3ccc4ccccc4c3)ccc21 |
71,005,924 | Cc1ccc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccn2)cc1 |
170,271,328 | Cc1cc(Cl)c(C(=O)NCC(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(Cl)c1 |
156,776,900 | CCNC(=O)N1CCc2c(Cl)nc(N3CCOC[C@H]3C)nc21 |
23,066,029 | CC(C)CCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCCC(C)C)C1 |
161,630,379 | CC(C)c1cc(N(c2cccc3c2oc2ccccc23)c2cccc3c2oc2ccccc23)c2cc3c4c(cc(N(c5cccc6c5oc5ccccc56)c5cccc6c5oc5ccccc56)c5ccc1c2c54)CCC3(C)C.CC(C)c1cc(N(c2cccc3ccccc23)c2cccc3c2oc2ccccc23)c2cc3c4c(cc(N(c5cccc6ccccc56)c5cccc6c5oc5ccccc56)c5ccc1c2c54)CCC3(C)C.Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2oc2ccccc23)c2cc3c4c(cc(N(c5ccc(-c6ccccc... |
92,673,932 | CC[C@H](NC(=O)CCSCc1ccccc1)c1ccc(C)cc1 |
161,030,962 | CC(=O)c1cc(C(C)(C)C)cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)n1 |
11,540,869 | CC(C)(C(=O)NC1C2CC3CC1CC(c1ncn[nH]1)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 |
165,366,329 | CNCC(=O)N(C)c1nc(Cl)nc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3N)c(S(=O)(=O)O)c2)n1 |
90,010,394 | CC(=O)NC1C(OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)Cc3cn(CCOCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)nn3)nn2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O |
169,555,229 | c1ccc(-n2c3ccccc3c3cccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccc6c7ccccc7oc6c45)c32)cc1 |
135,749,092 | O=C(NCc1ccccc1)Nc1cc(-c2nc3ccccc3s2)cc(Cl)c1O |
25,672,572 | C[C@@H]1CCN(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc2S1 |
161,767,444 | c1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc23)cc1.c1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.c1ccc(-c2ccc3cc(N(c4cccc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)c4)c4c... |
135,354,477 | CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CCNC(=O)C3)cc2O1 |
124,078,666 | CCCn1c(C)cnc1CC1CCCN(C(=O)C2CCCC2)C1 |
137,546,756 | O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(Cl)c(N4CCCC4)c3)CC2)C1 |
68,252,369 | COCC1=C[C@@H](N[C@H]2C(C)O[C@@H](O[C@H]3C(COC)O[C@@H](O[C@H]4C(COC)OC(NC(=O)CN)C(OC)[C@@H]4OC)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)[C@H](OC)[C@H]1CO |
15,828,992 | CCN(CC)c1cc(OC)c(C(=C2C(OC)=CC(=[N+](CC)CC)C=C2OC)c2c(OC)cc(N(CC)CC)cc2OC)c(OC)c1 |
170,571,965 | C=C/C(F)=C(/S)C(=C)C |
99,837,663 | CC(C)(C)c1nc(N2CC[C@@H](OCc3ccncc3)C2)no1 |
140,046,060 | CCOCCOC(=O)CC1=CCN(C(=O)OCc2ccccc2)CC1 |
43,875,084 | CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 |
15,926,222 | Clc1ccc([Sn](Cl)(Cl)c2ccc(Cl)cc2)cc1 |
162,681,709 | CC(C)(C)OC(=O)N1CCN(CC2CCN(Cc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1 |
21,189,041 | C=C(C)c1ccc(OC(C)=O)cc1OC(C)=O.O=C(O)c1ccc([N+](=O)[O-])cc1 |
124,109,016 | NC(=O)c1c(COCc2ccccc2)nn(C(c2ccc(C(F)(F)F)cc2)C2CC2)c1N |
57,246,435 | C/N=C(\N)c1ccccc1-c1ccccc1 |
142,532,755 | CCCC(C(C)CC)C1OCCCO1 |
58,071,360 | CCCCC(=O)Nc1ncc2ccc(C)n2n1 |
95,606,332 | Cc1nc(CN2CCC[C@H](N(C)Cc3ccc(C#N)cc3F)C2)no1 |
129,183,368 | c1ccc(Nc2ccc3c(c2)c2ccc4ccc5ccccc5c4c2n3-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1 |
70,843,863 | CCC(CC1COCC[C@@H]1Oc1nccc(Nc2ccc(C#N)cc2Cl)c1C)C(=O)OC1(C)CC1 |
30,627,300 | C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc(-c2ccccc2)cc1 |
20,819,475 | O=C(CCn1nnc(-c2ccc(C(F)(F)F)cc2)n1)NCCCNc1n[nH]c(=O)c2ccccc12 |
52,351,935 | C[C@@H](C(=O)NC(=O)NC1CCCC1)N(C)CCCc1ccccc1 |
88,910,589 | O=Cc1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 |
70,009,672 | CC1NN(c2ccc(C(=O)O)c(N)c2)S/C1=N\C1CCCCC1 |
139,612,818 | CCCN1Cc2ccccc2C[C@H]1CNC(=O)c1cc(CC)ccc1OC |
89,378,240 | C=C(NCC)Oc1cc(OC(=O)NCC)c(C(C)C)cc1-c1[nH]nc(SC(=O)NC)c1-c1cccc2[nH]ccc12 |
145,842,430 | CC(=O)C1CCCC(C(=O)C2CCC3C(=O)N(C)C(=O)C3C2)C1 |
156,544,631 | CC(C)C(C)(C(C)C(F)(F)F)C(C)C(F)(F)F |
9,805,671 | C=CCC1=C(C)C(=O)C(C(C)(C)CC(=O)Oc2ccc(N(CCCl)CCCl)cc2)=C(C)C1=O |
155,611,569 | C[Si](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCC1.Cc1ccc2c(n1)oc1c(-c3cc4c(cn3)CCCC4)cccc12.[Ir] |
160,441,669 | CC.CC1(C)OC[C@H](CO)O1.CCCCCCCCSCCCCCCCC(=O)O.CCCCCCCCSCCCCCCCCO.CCCCCCCCSCCCCCCCCOCC(CO)O[Si](C)(C)C(C)(C)C.CCCCCCCCSCCCCCCCCOCC(COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCCCCCSCCCCCCCCOC[C@H](O)CO.CCCCCCCCSCCCCCCCCOC[C@H](O)COC(=O)C(C)(C)C.CCCCCCCCSCCCCCCCCOC[C@H]1COC(C)(C)O1.CCCCCCCCSCCCCCCCCOS(=O)(=O)c1ccc(C)cc1 |
1,388,167 | N#Cc1ccc(Oc2nc(-c3ccccc3Cl)nc3ccccc23)cc1 |
16,232,573 | CC(=O)Nc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 |
87,845,298 | O=CCc1cc(S(=O)(=O)c2cccc(F)c2)ccc1O |
159,209,232 | O=C(c1ccccc1)c1ccccc1Oc1cccc(-c2ccc(-c3ccccc3)cc2)c1 |
70,197,258 | CSc1ccccc1N(C)C1C2CCN(C2)C1c1ccccc1 |
87,285,724 | CCC(CO)NCC(C)NC |
71,082,747 | COC(=O)C1=C2c3[nH]c4ccc(OC)cc4c3CCN2CC(C(=O)c2ccccc2O)=C1 |
118,306,418 | CC1c2nnc(-c3nc(C(C)(F)F)no3)n2CCN1C(=O)c1ccc(F)cc1 |
89,818,335 | [H]/N=C(\N)N(Cc1cccc(C(=O)N[C@@H](CCOC)c2ccccc2)c1)C(=O)C[C@@H](C)CC(C)C |
66,935,931 | O=C1[C@H](CC2CCCC2)CN1OC1CCCCO1 |
45,030,769 | CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(CC(C)C)c(=O)c3ccccc32)cc1 |
156,910,383 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC |
126,517,381 | Cc1ncsc1C(CCO[N+](=O)[O-])c1ccccc1 |
170,155,673 | COC(=O)CNCC(NC(=O)OCc1ccccc1)C(=O)O |
169,555,742 | CC1(C)c2ccccc2-c2cc(N(c3ccc4c(ccc5c6ccccc6sc45)c3)c3ccc4c(c3)sc3ccccc34)ccc21 |
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