Datasets:
Tasks:
Tabular Classification
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
License:
haneulpark
commited on
Upload Marketed_Drug.csv
Browse files- Marketed_Drug.csv +203 -0
Marketed_Drug.csv
ADDED
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1 |
+
Smiles,Class,Online server predicted class,Our predicted class
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2 |
+
CN(C(=S)Oc1ccc2CCCc2c1)c3cccc(C)c3,1,1,1
|
3 |
+
CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(=O)C)cc1OC(=O)OCC,1,1,0
|
4 |
+
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1,1,0
|
5 |
+
C1CN(CCO1)Sc2nc3ccccc3s2,1,1,1
|
6 |
+
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13)OC(=O)CCC,1,1,1
|
7 |
+
CC(C)NCC(O)COc1cccc2ccccc12,1,1,0
|
8 |
+
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,1,1,1
|
9 |
+
S=C1SCN(Cc2ccccc2)CN1Cc3ccccc3,1,1,1
|
10 |
+
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,1,1,0
|
11 |
+
O=C(Nc1ccc2C(=O)C=C(Oc2c1)c3nnn[nH]3)c4ccc(OCCCCc5ccccc5)cc4,1,0,1
|
12 |
+
CNCCCC1c2ccccc2C=Cc3ccccc13,1,1,1
|
13 |
+
C\C=C(\C)/C(=O)O[C@H]1C(=CC23[C@H](C)C[C@@H]4[C@H](C(C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C)C,1,1,0
|
14 |
+
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc2cccc(c2)C(F)(F)F,1,1,0
|
15 |
+
CC(=O)OC1CCC2(C)C3CCC4(C)C(CC=C4c5cccnc5)C3CC=C2C1,1,1,1
|
16 |
+
Nc1ncnc2c1c(nn2C3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4,1,1,1
|
17 |
+
O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34,1,1,0
|
18 |
+
C[N+]1(CC2COC(O2)(C3CCCCC3)c4ccccc4)CCCCC1,1,1,1
|
19 |
+
CN1CCCN=C1\C=C\c2sccc2C,1,1,1
|
20 |
+
CCCCNc1ccc(cc1)C(=O)OCCN(CC)CC,1,1,1
|
21 |
+
CCOc1ccc2NC(C)(C)C=C(C)c2c1,1,1,0
|
22 |
+
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,1,0,1
|
23 |
+
CCOC(=O)[C@@H](N)Cc1ccc(cc1)c2cc(O[C@H](c3ccc(Cl)cc3n4ccc(C)n4)C(F)(F)F)nc(N)n2,1,0,0
|
24 |
+
C[C@@H]1CCC23CCC(=O)[C@H]2C1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C,1,1,1
|
25 |
+
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,1,1,1
|
26 |
+
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,1,1,0
|
27 |
+
CC(C)NCC(O)COc1ccccc1CC=C,1,1,0
|
28 |
+
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C,1,1,1
|
29 |
+
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7,1,0,1
|
30 |
+
CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3,1,1,0
|
31 |
+
CC(C(=O)OCC(=O)N(C)C)c1ccc2Oc3nc(C)ccc3Cc2c1,1,1,1
|
32 |
+
CCN1\C(=C\C=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14,1,1,1
|
33 |
+
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5,1,1,1
|
34 |
+
N1c2ccccc2Sc3ccccc13,1,1,1
|
35 |
+
CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3,1,1,1
|
36 |
+
CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C,1,1,1
|
37 |
+
OCc1cc(ccc1O)C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl,1,1,1
|
38 |
+
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c5ccccc45,1,1,1
|
39 |
+
CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12,1,1,1
|
40 |
+
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(=C\[C@@H](O)CC(=O)Cc3occ(n3)C2=O)\C,1,0,0
|
41 |
+
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,1,1,1
|
42 |
+
CC(=C\C(=N/Nc1nncc2ccccc12)\C)C,1,1,0
|
43 |
+
COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F,1,1,1
|
44 |
+
CC1=C(C(C(=C(C)N1)P2(=O)OCC(C)(C)CO2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)c5ccccc5,1,1,1
|
45 |
+
COc1cc(Br)c(C[N+]2(CCOCCC3CC[C@H]4C[C@@H]3C4(C)C)CCOCC2)cc1OC,1,1,1
|
46 |
+
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C,1,1,1
|
47 |
+
CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cccc(NS(=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O,1,1,1
|
48 |
+
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1c3ccc(Br)cc3,1,1,0
|
49 |
+
Cn1c(CCCC(=O)O)nc2cc(ccc12)N(CCCl)CCCl,1,0,1
|
50 |
+
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,1,1,1
|
51 |
+
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,1,1,1
|
52 |
+
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(NS(=O)(=O)C)ccc4[nH]3,1,0,1
|
53 |
+
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Br)sc4n12,1,1,1
|
54 |
+
Cc1cc(O)c2[C@@H]3OCC45CCCC(C)(C)[C@@H]4CC[C@](C)(Oc2c1)[C@H]35,1,1,1
|
55 |
+
Cc1cc(ccc1N)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1,0,0
|
56 |
+
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO,1,1,0
|
57 |
+
CO[C@@H]1C[C@H](O[C@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@H]([C@H]3OC(=O)C)N(C)C)[C@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@H](OC(=O)C)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@H]1OC(=O)C,1,1,0
|
58 |
+
CCN(C(=O)C=CC)c1ccccc1C,1,1,1
|
59 |
+
c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4,1,0,1
|
60 |
+
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4ccc(C)cc34,1,1,1
|
61 |
+
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,1,1,1
|
62 |
+
CCN(CC)C(=S)SSC(=S)N(CC)CC,1,1,0
|
63 |
+
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c4c[nH]c5ccccc45,1,1,1
|
64 |
+
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,1,1,0
|
65 |
+
CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl,1,0,0
|
66 |
+
CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,1,0,0
|
67 |
+
Cc1cc2OCOc2cc1CC(=O)c3sccc3S(=O)(=O)Nc4onc(C)c4Cl,1,1,0
|
68 |
+
O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4,1,1,1
|
69 |
+
CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12,1,1,0
|
70 |
+
N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34,1,1,1
|
71 |
+
CC(C(=O)O)c1ccc(\C=C\2/CCCCC2=O)cc1,1,0,0
|
72 |
+
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4,1,1,1
|
73 |
+
COc1cc(OC)cc(OC)c1,0,1,1
|
74 |
+
COCCCC\C(=N/OCCN)\c1ccc(cc1)C(F)(F)F,0,1,0
|
75 |
+
CC(C)(CO)[C@@H](O)C(=O)NCCCO,0,0,0
|
76 |
+
OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0,0,0
|
77 |
+
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN4CCN(CC4)c5ncccn5,0,1,1
|
78 |
+
C\C=C/1\[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C,0,0,0
|
79 |
+
CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O,0,1,1
|
80 |
+
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34,0,1,1
|
81 |
+
OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,0,1,0
|
82 |
+
COc1ccc(CN([C@@H](C)c2ncc([nH]2)c3ccccc3)C(=O)[C@@H](N)Cc4c(C)cc(cc4C)C(=O)N)cc1C(=O)O,0,0,0
|
83 |
+
COP(=O)(OC)OC=C(Cl)Cl,0,0,0
|
84 |
+
CN1CCC2=C(C1)c3ccccc3Cc4ccccc24,0,1,1
|
85 |
+
CCN(CC)C(=O)N[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34,0,1,1
|
86 |
+
C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C,0,0,0
|
87 |
+
C[C@H]1CNCCCN1S(=O)(=O)c2cccc3cncc(F)c23,0,0,0
|
88 |
+
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0,0,0
|
89 |
+
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1,0,1,1
|
90 |
+
CCC(C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]4NC(=O)c5csc(n5)[C@@H](NC(=O)[C@H]6CSC(=N6)\C(=C/C)\NC(=O)[C@@H](NC(=O)c7csc(n7)[C@]8(CCC(=N[C@H]8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)[C@@](C)(O)[C@@H](C)O)[C@H](C)O,0,0,0
|
91 |
+
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0,0,0
|
92 |
+
NCC1(CC(=O)O)CCCCC1,0,0,0
|
93 |
+
Cc1cc(ccc1C(=O)NCC(=O)NCC(F)(F)F)C2=NOC(C2)(c3cc(Cl)cc(Cl)c3)C(F)(F)F,0,1,0
|
94 |
+
CC(N\C(=N\C#N)\Nc1ccncc1)C(C)(C)C,0,1,0
|
95 |
+
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3,0,1,1
|
96 |
+
OCC1OC(C(O)C(O)C1O)c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2,0,0,0
|
97 |
+
Clc1cccc(Cl)c1N=C2NCCN2,0,1,1
|
98 |
+
Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,0,0,0
|
99 |
+
COC1CN(CCO1)C2CC(OC3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)OC(C)C2O,0,0,0
|
100 |
+
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,0,0
|
101 |
+
CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C,0,1,1
|
102 |
+
COc1c(OCCCN2CCOCC2)ccc3C4=NCCN4C(=Nc13)NC(=O)c5cnc(N)nc5,0,0,0
|
103 |
+
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)S(=O)(=O)C,0,0,0
|
104 |
+
NC1=Nc2nc[nH]c2C(=S)N1,0,0,0
|
105 |
+
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2,0,0,0
|
106 |
+
CC(C)(C)NCC(O)CSc1nc(cs1)c2ccc(s2)C(=O)N,0,0,0
|
107 |
+
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O,0,1,0
|
108 |
+
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)N,0,0,0
|
109 |
+
Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,0,1,0
|
110 |
+
CN1N(C(=O)C(=C1C)I)c2ccccc2,0,1,1
|
111 |
+
CCCCCOc1ccc(cc1)c2onc(c2)c3ccc(cc3)C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)O)c7)[C@H](O)CC(=O)N,0,0,0
|
112 |
+
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4,0,0,1
|
113 |
+
CCCC1=CC(=O)NC(=S)N1,0,0,0
|
114 |
+
COc1ccc(cc1)n2nc(C(=O)N)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O,0,0,1
|
115 |
+
CCCn1cnc2N(C)C(=O)N(CCCCC(=O)C)C(=O)c12,0,1,1
|
116 |
+
CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(=O)O)C(=O)O,0,0,0
|
117 |
+
CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,0,0,0
|
118 |
+
NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N3CCCCC3,0,1,1
|
119 |
+
ClCCNP1(=O)OCCCN1CCCl,0,1,1
|
120 |
+
CCCN[C@H]1CCc2nc(N)sc2C1,0,0,0
|
121 |
+
CCCCC(O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O,0,1,0
|
122 |
+
Clc1ccc(s1)C(=O)NCC2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O,0,0,0
|
123 |
+
CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0,1
|
124 |
+
CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]3(C)O[C@@H]3CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(=O)O,0,0,0
|
125 |
+
[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)cc2,0,0,0
|
126 |
+
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F,0,0,0
|
127 |
+
CCN(CC)c1cc(C)nc2ncnn12,0,0,1
|
128 |
+
CC1=C(COC(=O)N2CC[C@H](C2)N3CC\C(=C/C4=C(N5[C@H](SC4)[C@H](NC(=O)\C(=C/6\NSC(=N6)N)\N=O)C5=O)C(=O)O)\C3=O)OC(=O)O1,0,0,0
|
129 |
+
N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)C34CC5CC(CC(O)(C5)C3)C4,0,1,0
|
130 |
+
C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3,0,1,0
|
131 |
+
CC[N+](C)(C)Cc1ccccc1Br,0,1,1
|
132 |
+
CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C,0,1,0
|
133 |
+
OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Sc6ccccc16,0,0,1
|
134 |
+
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@H](OC5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27,0,1,0
|
135 |
+
COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(=O)O)c5C)C(=C4C)C=C)C6=CC=C([C@H](C(=O)OC)[C@@]36C)C(=O)OC,0,0,0
|
136 |
+
Oc1cccc2cccnc12,0,1,0
|
137 |
+
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,0,1,0
|
138 |
+
COc1cc(\C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,0,1,0
|
139 |
+
FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3,0,0,0
|
140 |
+
NC(=N)c1ccc(\C=C\c2ccc(cc2O)C(=N)N)cc1,0,1,0
|
141 |
+
Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c2nc3ccccc3[nH]2,0,1,0
|
142 |
+
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F,0,1,0
|
143 |
+
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34,0,0,0
|
144 |
+
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c3ccccc3OC)OC,0,1,1
|
145 |
+
CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4,0,1,1
|
146 |
+
CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,0,1,1
|
147 |
+
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C,0,0,0
|
148 |
+
Oc1cccc(c1)C2=C3CCC(=N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)c7cccc(O)c7)c8cccc(O)c8)c9cccc(O)c9,0,1,0
|
149 |
+
O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O,0,0,0
|
150 |
+
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,0,0,0
|
151 |
+
[O-][N+](=O)c1cc(ccc1C(=O)C2C(=O)CCCC2=O)C(F)(F)F,0,1,0
|
152 |
+
COc1ccc2c(O[C@@H]3C[C@@H]4C(C3)C(=O)N(C)CCCCC=C[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)cc(nc2c1C)c7nc(cs7)C(C)C,0,0,0
|
153 |
+
CC1=NN(C(=O)/C/1=N/Nc2cccc(c2O)c3cccc(c3)C(=O)O)c4ccc(C)c(C)c4,0,0,0
|
154 |
+
CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@]5(CNc6c7OC=CC(C)(C)Oc7ccc56)C[C@]14CN2CC[C@@]3(C)O,0,1,0
|
155 |
+
CCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N,0,0,0
|
156 |
+
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0,0,0
|
157 |
+
CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N,0,0,0
|
158 |
+
CC1(COc2ccc(cc2)N3CCC(CC3)Oc4ccc(OC(F)(F)F)cc4)Cn5cc(nc5O1)[N+](=O)[O-],0,1,1
|
159 |
+
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,0,0,0
|
160 |
+
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@@H]3CC[C@@H](C)CC3)C1=O,0,0,0
|
161 |
+
C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl,0,0,0
|
162 |
+
CC(O)Cn1c(C)ncc1[N+](=O)[O-],0,0,0
|
163 |
+
COc1ccc2c(c1)c(CC(=O)OC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)c(C)n2C(=O)c3ccc(Cl)cc3,0,1,1
|
164 |
+
CN1N=C(S/C/1=N/C(=O)C)S(=O)(=O)N,0,0,0
|
165 |
+
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O,0,0,1
|
166 |
+
C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14,0,1,0
|
167 |
+
CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc3ccccc3,0,0,0
|
168 |
+
Cc1c(c2ccc(O)cc2)n(Cc3ccc(OCCN4CCCCCC4)cc3)c5ccc(O)cc15,0,1,1
|
169 |
+
Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc3ccc4cnccc4c3)c(C)c1,0,1,0
|
170 |
+
NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N,0,0,0
|
171 |
+
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC3CCC3)C(=O)C(=O)N)C2(C)C)C(C)(C)C,0,1,0
|
172 |
+
Oc1cn2Cc3c(Cl)c(Cl)ccc3Nc2n1,0,0,0
|
173 |
+
O[C@@H]1CC[C@H](CC1)NCc2cc(Br)cc(Br)c2O,0,0,0
|
174 |
+
CCN(CC)CCNC(=O)C1C(=NC(=C1C)\C=C\2/C(=O)Nc3ccc(F)cc23)C,0,0,0
|
175 |
+
NS(=O)(=O)Cc1noc2ccccc12,0,0,0
|
176 |
+
Cc1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5ccccc5,0,0,1
|
177 |
+
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3C([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5,0,1,0
|
178 |
+
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F,0,0,0
|
179 |
+
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O,0,0,0
|
180 |
+
O=C(CS(=O)Cc1occc1)NC\C=C/COc2cc(CN3CCCCC3)ccn2,0,1,1
|
181 |
+
CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)\c4cc(Cl)ccc4c12,0,1,0
|
182 |
+
CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O,0,0,0
|
183 |
+
C1CCC(CC1)NC2CCCCC2,0,1,1
|
184 |
+
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1,0,1,1
|
185 |
+
C[C@H](c1cnc[nH]1)c2cccc(C)c2C,0,1,1
|
186 |
+
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,0,0,0
|
187 |
+
COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC,0,0,0
|
188 |
+
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(=C\C(=O)OCCCCCCCCC(=O)O)\C)[C@H](O)[C@@H]2O,0,0,0
|
189 |
+
Clc1ccc([C@@H]2CS\C(=C(\C#N)/n3ccnc3)\S2)c(Cl)c1,0,1,0
|
190 |
+
CN1C(=C(O)c2sc(Cl)cc2S1(=O)=O)C(=O)Nc3ccccn3,0,1,0
|
191 |
+
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0,1,1
|
192 |
+
CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C,0,0,0
|
193 |
+
COC1CC(=C(c2cccs2)c3cccs3)C[N+](C)(C)C1,0,1,1
|
194 |
+
CCCCCCO[C@@H](C)c1cccc(c1OC)c2csc(NC(=O)c3cc(Cl)c(\C=C(/C)\C(=O)O)c(Cl)c3)n2,0,1,0
|
195 |
+
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0,0,0
|
196 |
+
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1,0,0,0
|
197 |
+
CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,0,1,1
|
198 |
+
COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c3ncc([nH]3)c4ccc5c6ccc(cc6C(F)(F)c5c4)c7ccc8nc([nH]c8c7)[C@@H]9[C@H]%10CC[C@H](C%10)N9C(=O)[C@@H](NC(=O)OC)C(C)C,0,0,0
|
199 |
+
CC(C)NC(C)Cc1ccc(I)cc1,0,1,1
|
200 |
+
CC(C)(O)C1C2OC(=O)C1C3(O)CC4OC45C(=O)OC2C35C,0,0,0
|
201 |
+
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O,0,0,0
|
202 |
+
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F,0,0,0
|
203 |
+
CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O,0,0,0
|