source_row int64 0 249k | smiles stringlengths 9 109 |
|---|---|
0 | CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1 |
1 | C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1 |
2 | N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1 |
3 | CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1 |
4 | N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2 |
5 | CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br |
6 | COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O |
7 | O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1 |
8 | Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N |
9 | C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+] |
10 | CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1 |
11 | Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1 |
12 | O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1 |
13 | Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C |
14 | CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1 |
15 | CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 |
16 | Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 |
17 | CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1 |
18 | Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C |
19 | CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1 |
20 | CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F |
21 | Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2 |
22 | O=C(NCCNC(=O)N1C[C@H]2CC=CC[C@@H]2C1)c1cccnc1 |
23 | O=c1n(CCO)c2ccccc2n1CCO |
24 | COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1 |
25 | Cc1ccc(N2CC[C@@H](NS(=O)(=O)c3ccccc3C)C2=O)cc1C |
26 | CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1 |
27 | CC(=O)Nc1c2n(c3ccccc13)C[C@](C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O |
28 | N#Cc1ccncc1NC[C@@H]1C[C@@]12CCc1ccccc12 |
29 | Cc1cccn2c(=O)c(C(=O)NC[C@H]3CCO[C@@H]3C(C)C)cnc12 |
30 | CNC(=O)c1ccc(/C=C/C(=O)Nc2c(C)cc(C)nc2Cl)cc1 |
31 | CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1 |
32 | C[C@@H](NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1 |
33 | CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1 |
34 | CCOC(=O)c1nnc2ccccc2c1N1CC[C@@H]([NH+](CC)CC)C1 |
35 | Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1 |
36 | O=C(O[C@H]1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1 |
37 | CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C |
38 | O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O |
39 | CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 |
40 | O=[N+]([O-])c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1 |
41 | O=C(CCCO)Nc1ccc(F)cc1F |
42 | NC(=O)CCOc1ccc(NC(=O)C[C@H]2CCc3ccccc32)cc1 |
43 | COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1 |
44 | CC(=O)c1c(O)cccc1COc1ccccc1 |
45 | CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1 |
46 | COC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)c[nH+]1)C(F)(F)F |
47 | Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C |
48 | Cc1noc(C)c1C[C@H](C)C(=O)N[C@@H](C)C1CCCCC1 |
49 | CCn1cc(C(=O)N[C@H]2CC(=O)N(C)C2)c(C(C)C)n1 |
50 | COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C |
51 | COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1 |
52 | O=C1C[C@H](c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1 |
53 | C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1 |
54 | C=CCN(C(=O)C/C=C/c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 |
55 | O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1 |
56 | CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O |
57 | COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1 |
58 | Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1 |
59 | COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2 |
60 | CC[C@@H](NC(=O)[C@H](C)n1cccn1)c1ccc(C)c(F)c1 |
61 | CCC[C@]1(C(=O)N[C@@H]2CONC2=O)CC[NH2+]C1 |
62 | O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(Cc2ccccc2)CC1 |
63 | CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O |
64 | C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1 |
65 | CCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O |
66 | Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1 |
67 | Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1 |
68 | C[C@@H](NC(=O)Nc1ccn(-c2ncccc2Cl)n1)[C@@H]1CCCO1 |
69 | COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl |
70 | COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1 |
71 | COc1ccc([C@@H](NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1 |
72 | C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+] |
73 | C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C |
74 | COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1 |
75 | O=C(N[C@H]1CCS(=O)(=O)C1)C1CC[NH2+]CC1 |
76 | COCC[C@H](C)C(=O)N[C@@H](C)COC |
77 | Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CC[NH+](C)CC2)cc1 |
78 | C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1 |
79 | CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1 |
80 | CCOc1ncnc(S(=O)(=O)CC)c1N |
81 | CC[C@@H](NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1 |
82 | O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 |
83 | CC[C@@H](C)CNc1nc2ccc(Cl)cc2s1 |
84 | Cc1cc(C)c2nc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)sc2c1 |
85 | CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1 |
86 | CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1 |
87 | Cc1ccc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)cc1F |
88 | C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1 |
89 | CCCCOc1ccccc1C[C@@H]([NH3+])C(=O)[O-] |
90 | CCC[C@@H]1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1 |
91 | C[C@H]1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1 |
92 | COC(=O)C1(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2F)CCSCC1 |
93 | N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1 |
94 | COC1CC[NH+](CCNc2nccn(C)c2=O)CC1 |
95 | C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1cc(OC)ccc1Cl |
96 | Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1 |
97 | O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])cc1O |
98 | Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2 |
99 | CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1 |
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