smiles stringlengths 4 495 | c_nmr listlengths 1 143 |
|---|---|
CCOC(=O)N1CCC(=C2c3ccc(Cc4cn(C)c5ccccc45)cc3CCc3cccnc32)CC1 | [
14.14,
14.81,
22.7,
25.62,
30.71,
30.84,
31.18,
31.64,
31.83,
32,
32.73,
44.92,
45.01,
50.41,
61.38,
67.97,
77.16,
109.26,
114.1,
118.88,
119.28,
121.68,
122.23,
126.45,
127.23,
127.98,
129.41,
129.51,
134.14,
134.95,
136.56,
136.93,
137.24,
137.48,
... |
COCCC(=O)c1ccc(-c2ccccc2)cc1 | [
0,
38.8,
59.1,
68.1,
77.16,
127.4,
128.3,
128.9,
129.1,
135.8,
139.9,
145.9,
198
] |
CC(C)(C)C1CCCC(=O)C1 | [
15.2,
25.6,
26.1,
27.1,
32.6,
41.3,
43.6,
49.3,
65.91,
77.16,
213
] |
COC(=O)[C@@H](CC(C)C)[C@@](C)(O)c1cccc2ccccc12 | [
21.3,
23.5,
26,
26.7,
37.1,
51.4,
51.9,
76.7,
77.16,
123.8,
124.5,
125,
125.4,
126.4,
128.8,
129.3,
130.5,
134.8,
141.9,
176.7
] |
COc1ccc(C)cc1[C@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1 | [
0,
1.19,
20.76,
24.53,
24.59,
39.11,
53.52,
55.66,
77.16,
82.94,
110.71,
125.49,
127.15,
127.85,
127.92,
128.45,
129.38,
134.76,
146.73,
154.86
] |
Cc1ccc(S(=O)(=O)N2c3cc(Br)c(Br)cc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]3CC=C[C@H]32)cc1 | [
0,
20.81,
21.6,
25.14,
38.7,
59.9,
64.5,
67.5,
77.16,
121.6,
121.7,
127.2,
127.3,
128.6,
129.3,
130.1,
132.8,
132.9,
133.8,
136.1,
136.2,
144.4,
144.5,
175.99
] |
CN(CC#N)c1ccc(C(C)(C)C)cc1 | [
0,
31.3,
33.9,
39.2,
42.4,
77.16,
114.7,
115.5,
126.1,
142.9,
145.4
] |
COc1ccc(C(C)(N)c2ccc(Cl)cc2)cc1 | [
0,
32.2,
53.52,
55.4,
57.8,
77.16,
113.6,
127.3,
127.8,
128.3,
132.2,
141.7,
148.8,
158.3
] |
CCOC(=O)CC1c2c(CC)cccc2CCN1S(=O)(=O)c1ccc(C)cc1 | [
0,
14.29,
15.33,
21.56,
24.43,
26.77,
31.45,
36.5,
39.1,
42.01,
51.09,
61.13,
77.16,
126.81,
126.85,
127.28,
127.42,
129.4,
133.15,
133.52,
137.28,
139.98,
143.22,
162.62,
170.23
] |
Cn1c(=O)c(CC(C)(C)CC(C)(C)NC(=O)c2ccccc2)nc2cc(F)ccc21 | [
0,
29.1,
29.7,
30.3,
36.7,
42,
50.41,
51,
55.6,
77.16,
114.6,
114.8,
117.8,
126.9,
128.2,
130.6,
132.3,
136.6,
155.2,
157.4,
159.8,
161.6,
167.6
] |
CC(C)OC(=O)NN(C[C@@]1(c2ccc(F)cc2)CCCC(=O)O1)C(=O)OC(C)C | [
0,
14.4,
15.5,
20.68,
20.99,
21.2,
21.3,
21.5,
28,
28.5,
30.56,
39.52,
59,
59.74,
67.9,
69.2,
86.1,
114.9,
125.29,
127.2,
128.18,
128.88,
137.35,
137.6,
155,
155.3,
161.3,
169.4,
170.31,
206.31
] |
O=C1c2ccccc2C2N1CCN2C(c1ccccc1)c1ccccc1 | [
0,
41,
50.41,
54.7,
71.6,
77.16,
81.4,
123.4,
125.1,
127.4,
127.6,
128.1,
128.5,
128.6,
129,
131.2,
133.7,
141.6,
142.3,
143.9,
172.9
] |
CC(C)(CO)C(=O)c1ccccc1 | [
0,
20.81,
21.46,
22.88,
22.89,
49,
70.9,
77.16,
125.33,
128,
128.2,
128.26,
129.07,
131.6,
137.7,
137.89,
175.99,
209.4
] |
[N-]=[N+]=C(C(=O)OCc1ccccc1)c1ccc(F)cc1 | [
0,
1.19,
14.14,
22.7,
31.64,
66.5,
77.16,
115.8,
116.1,
125.7,
125.8,
128.1,
128.3,
128.6,
135.7,
135.8,
159.3,
162.6,
164.9
] |
CC(=O)c1ccc(C)cc1CC1COC/C1=C\c1ccccc1 | [
0,
1.19,
21.3,
29.4,
38.2,
46.8,
67.14,
70.1,
72,
77.16,
121.3,
126.3,
126.9,
127.8,
128.3,
130.6,
133.3,
134.1,
137.4,
140.8,
142.2,
144.6,
200.7
] |
Clc1cccc(/C=C/[C@H]2C[C@@H]2c2ccccc2)c1 | [
14.19,
17.3,
21.04,
26,
27.5,
30.92,
60.49,
77.16,
124.1,
125.7,
125.9,
126.8,
127.1,
128.6,
129.9,
134.6,
134.7,
139.5,
142,
171.36,
207.07
] |
CN1C(=O)[C@](Cl)(CNC(=O)C(F)(F)F)c2ccccc21 | [
0,
1.19,
18.41,
26.8,
45.6,
58.28,
61.2,
67.14,
77.16,
109.3,
115.7,
124.2,
124.6,
126.6,
131.4,
142.5,
157.6,
172.9
] |
C#Cc1cc(C)ccc1NC(=O)C(F)(F)F | [
20.6,
30.92,
77.16,
78,
85.2,
112,
114.2,
117.1,
119.5,
131,
132.5,
134.3,
135.3,
154.3,
207.07
] |
Cc1cc(C)c(Cc2ccc(C(F)(F)F)cc2)c(C)c1 | [
0,
20.1,
20.9,
34.6,
123,
125.3,
128.1,
128.3,
129.1,
132.8,
136.6,
136.9,
144.5
] |
COC(=O)C(CCCC(=O)Nc1cccc2cccnc12)c1cc(C)cc(C(F)(F)F)c1 | [
14.19,
21.04,
21.44,
23.67,
30.92,
33.11,
37.71,
50.41,
51.36,
52.35,
60.49,
77.16,
116.52,
121.61,
121.75,
122.01,
125.05,
125.55,
127.51,
128.03,
130.99,
132.11,
134.48,
136.51,
138.36,
139.41,
139.69,
148.26,
171.07,
171.36,
173.86,
207.07
] |
Cc1cc(-c2ccccc2)c(/C=C/C(=O)OC(C)(C)C)c2ccccc12 | [
13.7,
14.14,
18.41,
19.1,
19.6,
22.7,
30.7,
31.64,
58.28,
64.3,
77.16,
124.5,
125.5,
125.8,
125.9,
126.6,
127.2,
128.1,
128.6,
129.2,
130,
131.3,
132,
135.4,
139.2,
141.2,
142.9,
166.7
] |
O=C(OCCCBr)C1Cc2ccccc2C1 | [
21.46,
29.3,
31.6,
36.1,
43.6,
62.2,
77.16,
124.2,
125.33,
126.5,
128.26,
129.07,
137.89,
141.3,
174.8
] |
Cc1cc(N(C)C)cc2c1Nc1c(C)cc(N(C)C)cc1[Si]2(C)C | [
0,
1.01,
18.21,
39.52,
41.8,
115.8,
119.4,
123.05,
129.97,
136.91,
144.22
] |
CCCCC(Sc1ccccc1)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12 | [
0,
14,
22.49,
29.65,
31.9,
50.99,
71.67,
123.74,
123.81,
125.44,
125.5,
126.11,
126.21,
126.24,
126.9,
127.81,
129.04,
129.1,
129.28,
129.34,
131.26,
132.55,
133.71,
134.08,
134.81,
134.98,
171.81
] |
CC(C)[Si](Oc1cc(B2OC(C)(C)CC(C)(C)O2)cc2c1CCCC2)(C(C)C)C(C)C | [
1.19,
12.9,
18.2,
23.1,
23.2,
24.3,
25.14,
29.8,
31.8,
48.9,
64.5,
70.5,
77.16,
120,
126.8,
130.2,
137.7,
153.2
] |
CN(C)/C=C1\CCC(C=[N+](C)C)=C1Cl.F[B-](F)(F)F | [
0,
28.5,
31,
31.39,
36.56,
40.6,
49.1,
50.45,
53.84,
115.6,
152.6,
162.57,
164.2,
206.78
] |
COC(=O)c1ccc(/C(C)=C2/CC(C(=O)OC)(C(=O)OC)C[C@@H]2CC#N)cc1 | [
0,
21.5,
22.5,
37.1,
39.3,
39.5,
52.2,
53.02,
53.06,
58.3,
77.16,
118,
127.5,
129.1,
130.2,
132.6,
135.7,
147.5,
166.7,
171.4,
171.7
] |
CCOC(=O)C1=C(c2ccc(C)cc2)N(Cc2ccccc2)[C@](NC(=O)OC(C)(C)C)(c2ccc3ccccc3c2O)C1=O | [
0,
14.2,
19.6,
28.3,
30.92,
31.45,
36.5,
48.9,
59.7,
77.16,
81.6,
82.9,
101,
112.7,
122,
123.7,
123.8,
125.8,
126.6,
127.6,
127.8,
128.1,
128.2,
128.5,
128.6,
130.5,
130.7,
133.9,
135.4,
152.7,
153.4,
162.62,
162.8,
180.5,
196.6,
207.07
] |
COC(=O)CC1c2ccccc2C(=O)N1c1ccccc1 | [
0,
1.19,
21.46,
37.5,
51.9,
57.4,
77.16,
122.4,
123.8,
124.2,
125.33,
125.8,
128.26,
128.8,
129.07,
129.2,
131.7,
132.3,
136.3,
137.89,
144.1,
166.7,
170.8
] |
Cc1ccc(C2=NN(S(=O)(=O)C3CCCCC3)CC(C)(OC(=O)c3ccccc3I)C2)cc1 | [
21.4,
24.3,
24.4,
26,
26.3,
36.6,
50.41,
55.9,
57.1,
77.16,
83.5,
97.4,
127.3,
127.9,
129.4,
130.8,
132.3,
134.8,
135.1,
140.8,
141.2,
162.6,
167.3
] |
O=[N+]([O-])c1ccccc1-c1c(C2CCCCC2)c2ccccc2n1Cc1ccccc1 | [
1.19,
15.2,
25.62,
26.4,
27.2,
33.3,
33.5,
37.3,
48,
65.91,
67.97,
77.16,
110.4,
119.2,
120.4,
120.8,
122.1,
124.2,
126.5,
126.8,
127.3,
127.6,
128.6,
129.9,
131,
132.3,
134.4,
137.6,
138,
150.5
] |
O=C(CCC(=O)C1CCCCC1)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | [
0,
20.81,
25.14,
25.62,
25.8,
26,
28.7,
32,
34.5,
40.76,
51,
53.52,
64.5,
67.97,
70.9,
71.2,
77.16,
113.1,
113.7,
123.1,
127.2,
127.5,
128,
128.1,
128.6,
128.7,
130.4,
136.6,
136.9,
148.7,
153.2,
175.99,
197.4,
212.9
] |
COC(=O)c1cccc([C@@H]2CC=CN(C(=O)Oc3ccccc3)C2)c1 | [
29.2,
29.3,
38.4,
38.6,
47.7,
48.3,
52.3,
77.16,
107.2,
107.6,
121.7,
121.8,
125.1,
125.4,
125.8,
128.4,
128.42,
128.43,
128.5,
128.9,
129,
129.5,
129.51,
130.7,
130.8,
132,
143,
143.2,
151,
151.2,
151.8,
152.1,
167.1
] |
Cc1ccccc1-c1c(-c2ccccc2)nc(N)c2ccccc12 | [
15.2,
19.9,
40.76,
50.41,
65.91,
77.16,
116.8,
121.8,
123.5,
125.8,
126.3,
126.6,
127.8,
129.5,
130.1,
131.6,
132.1,
136.3,
137.6,
137.8,
138.5,
155.2
] |
O=c1ccc2ccccc2n1Cc1ccc(C(F)(F)F)cc1 | [
1.19,
20.81,
45.4,
77.16,
114.5,
120.8,
121.4,
122.3,
123.9,
125.6,
126.8,
128.9,
129.5,
130.7,
139.1,
139.7,
140.4,
162.2,
175.99
] |
[C-]#[N+]C1=C[C@H](c2ccccc2)OCCC1 | [
0,
28.3,
28.5,
69.4,
77.16,
80.3,
116.4,
119.9,
126.7,
128.4,
128.8,
139.5,
149.9
] |
CC(C)(C)c1cc([C@@H](C(=O)C2=CCCC2)c2ccccc2)cc(C(C)(C)C)c1O | [
1.19,
15.2,
22.7,
30.3,
31.1,
34.1,
34.4,
59.6,
65.91,
77.16,
125.6,
126.7,
128.5,
128.8,
129.9,
135.7,
140.2,
144.2,
145.8,
152.7,
197.2
] |
COc1cc(/C=C/c2ccccc2)c([N+](=O)[O-])cc1OC | [
1.19,
30.92,
56.1,
56.4,
77.16,
107.8,
113.5,
127.5,
127.6,
128.3,
128.5,
129.2,
131.1,
136.3,
140.4,
148.1,
152.8,
207.07
] |
CC(C)(C)c1cc2c3c(c1)c1ccccc1c[n+]3[B-](c1ccccc1)(c1ccccc1)c1ccccc1-2 | [
0,
14.37,
21.15,
31,
31.5,
35.9,
50.45,
53.84,
60.63,
118.1,
122.8,
123.5,
124.5,
125.1,
125.7,
126.3,
127.5,
127.9,
129,
131.2,
133.2,
134.1,
134.2,
134.5,
134.9,
135,
152.5,
153,
171.24,
206.78
] |
Cc1ccc(S(=O)(=O)CCCC(O)c2ccc3ccccc3c2)cc1 | [
0,
19.4,
21.6,
37,
56,
73.9,
77.16,
123.8,
124.5,
126,
126.3,
127.7,
127.9,
128,
128.4,
129.9,
133,
133.2,
135.9,
141.4,
144.6
] |
CC1(c2ccccc2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | [
14.14,
15.2,
15.7,
16.5,
17.6,
18.9,
22.7,
23.7,
24.1,
26.6,
27.5,
28.2,
28.9,
29.9,
30.1,
30.92,
31.64,
32.2,
32.4,
32.9,
36.5,
37.3,
37.8,
39.3,
43.6,
45.6,
47.8,
55.1,
62,
65.91,
77.16,
78.9,
125.1,
125.9,
128.4,
128.6,
151.9,
170.2,
200... |
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)Cc1ccc(O)cc1 | [
18.4,
19.4,
27.1,
27.2,
28.6,
30.73,
35.73,
39.52,
40.45,
43.2,
48.4,
50.3,
53.6,
78.5,
114.9,
128.6,
131.7,
155.5,
156.1,
162.29,
172.1
] |
COC[C@H](Oc1ccccc1[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1OC)c1ccccc1 | [
21.3,
21.46,
55.1,
55.8,
59.3,
77.16,
77.2,
80.1,
110.3,
112.9,
119.6,
120.2,
125.33,
125.8,
126.8,
127.7,
127.8,
127.9,
128.2,
128.26,
128.4,
128.8,
128.9,
129.07,
130.8,
137.6,
137.89,
138.5,
142,
155.4,
156
] |
COc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1OC | [
0,
1.19,
30.92,
56.1,
77.16,
104.8,
106.9,
108.9,
110.7,
111.2,
111.3,
120.2,
123.6,
135.1,
149.3,
152.4,
156.3,
160.7,
164.4,
183.3,
207.07
] |
CC(C)=CCCC(C)c1nc2ccccc2n(C)c1=O | [
1.19,
17.6,
18.3,
25.6,
25.62,
26,
29,
31.45,
34.5,
36,
36.5,
67.14,
67.97,
77.16,
113.4,
123.3,
124.5,
129.4,
129.7,
131.5,
132.8,
132.9,
154.6,
162.62,
164.5
] |
CC(=O)c1ccc2nc3ccc(C)cc3nc2c1 | [
0,
14.14,
22.2,
22.7,
26.6,
31.64,
77.16,
127.2,
127.8,
129.2,
130.1,
132,
134.7,
137.7,
141.9,
142.7,
143.2,
144.2,
144.4,
197.2
] |
Cc1ccc(S(=O)(=O)N2CCC(/C=C(\C#N)c3ccccc3Sc3ccccc3)CC2)cc1 | [
21.7,
30.3,
38.6,
45.7,
77.16,
114.1,
116.2,
127.3,
127.8,
128.2,
129.4,
129.9,
130,
130.4,
130.5,
133.6,
134.4,
135.4,
135.9,
143.9,
154.8
] |
CCCC1=C(C(=O)Cc2ccccc2)[C@@](C(=O)OC)(c2ccccc2)[C@@H](c2ccccc2)O1 | [
0,
14.2,
20.5,
31,
40.76,
47.7,
53.1,
68.4,
90.4,
115.4,
126.4,
126.8,
127.4,
127.6,
127.85,
127.93,
128.2,
128.6,
129.7,
135.5,
135.9,
136.2,
173.9,
174.5,
196.5
] |
Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2C(=O)Nc2ccccc2)cc1 | [
20.9,
25.43,
64.92,
66.36,
89,
93.1,
114.8,
119.9,
120.4,
121.5,
123.8,
124.6,
126.8,
128.4,
128.7,
128.9,
129.5,
129.8,
130.5,
132.2,
132.7,
136.9,
138.1,
138.4,
139,
143.4,
165.9
] |
Cc1cc(C)cc(C(CCCCCC(=O)c2ccccc2)c2ccc(-c3ccccc3)cc2)c1 | [
0,
1.19,
14.19,
21.04,
21.38,
24.06,
27.85,
29.23,
30.92,
35.47,
38.42,
40.76,
50.91,
60.49,
77.16,
125.59,
126.92,
127.06,
127.81,
127.98,
128.14,
128.49,
128.63,
132.83,
136.98,
137.76,
138.74,
140.96,
144.49,
144.96,
171.36,
200.42,
207.07
] |
CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)CCC(F)(F)/C=C/c1ccccc1 | [
0,
15.4,
18.4,
18.8,
20.5,
21.5,
24.4,
25.9,
27.1,
29.3,
32.4,
33.4,
35.3,
39.2,
39.7,
42,
44.5,
56,
61.8,
72.3,
75,
77.16,
122.3,
123.6,
127.1,
128.7,
128.9,
133.6,
135
] |
CCOC(=O)[C@]1(c2ccc(OC)cc2)NS(=O)(=O)c2ccc(F)cc21 | [
13.9,
53.52,
55.3,
64,
70.1,
77.16,
114.3,
114.4,
118.4,
118.6,
123.3,
127.6,
130.2,
131.4,
140.9,
160,
165.2,
168.7
] |
CC(CCc1ccccc1)C[C@@H]1C=CC=[C]1[Fe][c]1ccccc1 | [
0,
19.63,
33.55,
35.01,
37.67,
38.45,
67.17,
68.57,
69.15,
69.42,
77.16,
87.25,
125.6,
128.29,
128.39,
142.96
] |
C/C(=C(/c1ccc(Cl)cc1)C(F)(F)F)S(=O)(=O)n1ccnc1 | [
16.1,
117.5,
121.7,
128.3,
128.8,
130.1,
131.5,
136.4,
137.1,
139.8,
145.1
] |
C[C@@]1(c2ccccc2)C[C@@H]1C(=O)Sc1cccs1 | [
14.19,
18.41,
19.8,
21.04,
22.9,
34.8,
36.1,
58.28,
60.49,
77.16,
125.5,
126.9,
127.2,
127.9,
128.6,
131.8,
135.7,
145,
171.36,
194.7
] |
COC(=O)c1[nH]nc2c1[I+]c1ccccc1-2.O=S(=O)(O)C(F)(F)F | [
39.52,
53,
66.36,
94.7,
120.7,
126,
128.1,
128.7,
131.1,
131.3,
131.9,
137.7,
155.2,
159.2
] |
Cc1ccc(CO[C@]2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)cc1 | [
21.3,
28.3,
44.1,
50.41,
66.1,
77.16,
80.8,
84.5,
109.6,
123.4,
126.3,
126.4,
127.4,
127.9,
128.2,
129,
129.1,
130.6,
134.2,
135.4,
137.7,
143,
153.4,
172.5
] |
FC(F)(F)Oc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2-c1ccccn1 | [
77.16,
112.1,
112.5,
117.1,
118.2,
122,
122.2,
126.5,
127.8,
128.2,
128.4,
128.6,
130.1,
130.9,
131.2,
133.8,
135.6,
137.6,
137.7,
144.3,
144.4,
149.2,
151.4
] |
Cc1cccc([C@H](C)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 | [
1.19,
18.2,
21.4,
21.46,
60.5,
77.16,
125.33,
125.7,
128.1,
128.26,
128.4,
128.8,
129.07,
129.8,
133.6,
137.3,
137.8,
137.89,
140.7
] |
COc1cc(-c2sc(-c3cc(OC)c(OC)c(OC)c3)c3c2COC3)cc(OC)c1OC | [
0,
14.19,
21.04,
56.1,
60.49,
60.9,
68.6,
77.16,
103.2,
129.1,
130.2,
137.6,
141.7,
153.6,
171.36
] |
CCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)OC1c1ccc(Cl)cc1 | [
1.19,
13.6,
14.14,
14.2,
22.7,
31.64,
43,
61.8,
62.1,
66.2,
80.1,
83.8,
126.7,
128.1,
128.3,
128.7,
128.8,
134,
136.4,
139.9,
168.8,
171
] |
Fc1ccc(OCOc2ccc(F)cc2N=C(c2ccccc2)C(F)(F)F)c(N=C(c2ccccc2)C(F)(F)F)c1 | [
77.16,
93.12,
107.84,
112.11,
118.11,
119.53,
127.83,
128.51,
129.82,
130.76,
139.07,
142,
158.14,
159.38
] |
Cc1n[nH]cc1-c1cccc(Cl)c1 | [
21.5,
25.14,
64.5,
77.16,
97.9,
124.6,
126.7,
128.2,
129.9,
134.5,
137.4,
143.4,
145.3
] |
CCOC(=O)C=C(C(=O)OC)c1ccc(C(F)(F)F)cc1 | [
0,
13.7,
53.1,
61.1,
77.16,
124.7,
124.8,
129.2,
130.4,
130.6,
137.7,
142.6,
164.7,
166
] |
CC1(C)[C@@H]2CC[C@@]1(C)C(OCc1ccc(C(I)=C3CCCC3)cc1)C2 | [
0,
14.1,
14.19,
18.9,
19.8,
21.04,
25.8,
26.8,
28.2,
28.6,
33.7,
36.1,
41.9,
45,
47.9,
49.3,
60.49,
71.2,
77.16,
84.6,
89.4,
126.7,
128.7,
138.7,
142.9,
152.4,
171.36
] |
O=C(c1ccccc1)C(F)C1C=Cc2ccccc2O1 | [
67.14,
75.4,
77.16,
93.5,
95.4,
115.9,
119.1,
120.6,
121.6,
126.9,
127,
128.5,
129.5,
129.8,
133.9,
152.5,
195.6
] |
C=CC[C@H](CC[C@@H](C#Cc1ccccc1)OC(=O)OC)NS(=O)(=O)c1ccc(C)cc1 | [
0,
21.5,
29.9,
31,
39.2,
52.8,
55,
68.1,
77.16,
85.2,
86.5,
119.5,
121.9,
127.1,
128.3,
128.8,
129.7,
131.9,
132.6,
137.9,
143.5,
154.9
] |
C=C[C@@H]1O[C@]2(C(=O)N(c3ccccc3)N=C2C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc21 | [
0,
12.3,
21.6,
71.3,
77.16,
87.4,
112,
115.4,
119.4,
121.4,
122.9,
125.5,
128.9,
129,
129.1,
129.6,
131.5,
133.4,
134,
137.9,
145.1,
157,
159,
168.6
] |
CCCCCCCCCCCC[S@+](C)[O-] | [
14.1,
22.6,
22.7,
28.8,
29.19,
29.25,
29.34,
29.36,
29.5,
29.6,
31.9,
38.2,
54.6,
77.16
] |
CSc1c(-c2ccccc2C#N)oc2ccccc12 | [
1.19,
18.09,
18.41,
53.52,
58.28,
77.16,
111.99,
112.12,
113.29,
118.1,
120.55,
123.56,
126,
129.29,
129.86,
130.84,
132.35,
132.95,
134.1,
152.31,
154.53
] |
O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCC1=CCCCC1)c1ccc2ccccc2c1 | [
0,
1.19,
22.4,
22.9,
25.4,
28.2,
37.2,
49.7,
77.16,
123.4,
124.2,
126.1,
126.5,
126.8,
127,
127.8,
128.1,
128.3,
129.1,
132.8,
133.5,
133.8,
134.4,
136.1,
142.3
] |
COc1cccc(C#CCO)c1 | [
0,
14.14,
22.7,
25.62,
31.64,
51.61,
55.29,
67.97,
77.16,
85.59,
87.09,
115.09,
116.54,
123.52,
124.23,
129.44,
159.25
] |
CC1(/C=C/Cc2ccccc2)CCC(=O)c2ccc3ccccc3c21 | [
26.2,
34.2,
39.1,
39.5,
41.2,
67.14,
77.16,
122.9,
125.2,
126.1,
127.6,
128,
128.4,
128.5,
128.95,
128.99,
130.2,
131,
137.1,
140.3,
140.6,
148,
198.2
] |
COc1ccc(-c2ccc(-c3ccccc3)[se]2)cc1 | [
0,
14.14,
22.7,
31.64,
55.4,
77.16,
114.3,
125.1,
125.9,
126.2,
127.3,
127.4,
128.9,
129.2,
136.4,
148.6,
149.7,
159.3
] |
[C-]#[N+][C@@](C(=O)OC)(c1ccc2c(c1)OCO2)[C@@H]1CCCC[C@H]1NC(=O)c1ccccn1 | [
25.2,
25.3,
26.2,
30.92,
34.2,
49.5,
50.3,
53.6,
72.7,
77.16,
101.7,
106.2,
108.2,
119.4,
122.7,
126.4,
127.7,
137.5,
147.9,
148.1,
148.3,
149.7,
163.2,
169.7,
207.07
] |
C/C1=N\OC2(CC2)[C@@H](C(=O)OCC=Cc2ccccc2)C(/C=C/c2ccc(C)cc2)=C[C@@H](c2ccc(C)cc2)[C@@H]1C | [
0,
9.5,
11.2,
12.8,
20.8,
21,
22.7,
45.9,
46,
49,
64.2,
65,
77.16,
122.6,
126.2,
126.4,
126.7,
127.6,
127.7,
128.3,
128.7,
129.1,
129.6,
131.2,
134.3,
134.4,
135.9,
136,
136.1,
136.9,
143,
169.9,
170.2
] |
N#CCCCN1CCC(CCCc2ccccc2)CC1 | [
14.14,
22.7,
28.9,
31.45,
31.64,
32.5,
35.7,
36.3,
36.4,
36.5,
54.1,
62.4,
77.16,
117.6,
125.7,
128.3,
128.5,
135.8,
142.9,
162.62
] |
COC(=O)/C(=C1/CSc2ccccc2N1)c1c(C(=O)OC)c2n(c1-c1ccc(C)cc1)-c1ccccc1SC2 | [
0,
1.19,
18.41,
21.3,
25.6,
26.8,
51.2,
58.28,
77.16,
91,
110.7,
117.5,
119.1,
120.7,
121.9,
123.7,
125.3,
125.9,
126.7,
127.8,
128,
129,
129.3,
129.6,
132.2,
134.1,
136.2,
136.8,
137.4,
148.5,
165.3,
171.2
] |
COC[C@H](Oc1ccccc1[C@@H](c1ccccc1C)c1c(-c2ccccc2)n[nH]c1-c1ccccc1)c1ccccc1 | [
19.2,
39,
59.2,
76.8,
77.16,
77.3,
78.8,
112.1,
116.7,
119.9,
125.2,
125.9,
126.2,
127.2,
127.66,
127.7,
127.9,
128.3,
128.9,
129.4,
129.9,
130.2,
131.7,
132.1,
136.1,
138.5,
141.5,
154.8
] |
CC(C)(C)c1ccc(-c2cc3ccc(F)cc3[nH]2)cc1 | [
21.46,
31.3,
34.6,
77.16,
97.4,
99.3,
108.9,
121.1,
121.2,
124.7,
125.33,
125.9,
126,
128.26,
129.07,
129.3,
136.7,
137.89,
138.5,
161.1
] |
FC(F)(F)c1cn(-c2ccc(Cl)cc2)nn1 | [
120.35,
121.7,
122.23,
130.33,
134.74,
135.87,
139.8
] |
CN1C(=O)[C@](CC=C2CCCCC2)(c2ccccc2)c2ccccc21 | [
0,
1.19,
26.3,
26.7,
27.4,
28.6,
28.9,
30.92,
35.6,
37.3,
50.41,
56.7,
77.16,
107.9,
114.6,
122.3,
125.1,
127.1,
127.9,
128.4,
132.2,
139.8,
143.4,
143.9,
178.3,
207.07
] |
F[B-](F)(F)C(c1ccco1)C(F)(F)F.[K+] | [
0,
29.84,
30.6,
37.1,
41.23,
106.9,
110.2,
129.1,
140.4,
153.6,
205.87,
206.26
] |
COc1cccc2cc(O)cc(-c3ccc(F)cc3)c12 | [
1.19,
50.41,
55.1,
77.16,
104.1,
109.6,
113.4,
119,
119.9,
120.5,
126.9,
130,
137.3,
140.3,
140.6,
152.5,
156.8,
161.6
] |
COC(=O)[C@@]1(Br)N=C1c1ccccc1 | [
0,
1.19,
25.14,
30.92,
43.9,
53.52,
54.3,
64.5,
77.16,
119.9,
129.8,
131.1,
135.3,
164.6,
167.4,
207.07
] |
CN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1C#Cc1ccccc1 | [
14.19,
18.41,
21.04,
36.9,
50.41,
58.28,
60.49,
77.16,
84.8,
95.7,
121,
122.5,
123.4,
128,
128.6,
128.7,
128.9,
129,
130.3,
131.9,
133.9,
137.8,
143.8,
154.5,
171.36
] |
CCOC(=O)[C@@H]1[C@](C(C)=O)(C(=O)OCC)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1c(F)cccc12 | [
0,
14,
14.02,
18.41,
27.79,
30.19,
38.71,
39.4,
53.52,
56.77,
58.28,
62.25,
63.44,
77.16,
85.34,
117.17,
117.6,
125.03,
126.16,
127.74,
147.49,
148.72,
164.29,
164.51,
167.91,
193.07
] |
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)c1c2nc2ccc(Cl)cn21 | [
0,
22.06,
117.94,
118.33,
122.33,
122.8,
124,
124.36,
126.39,
126.66,
126.95,
127.56,
127.92,
128.22,
128.45,
128.63,
129.44,
130.22,
131.49,
131.74,
133.86,
136.3,
136.35,
138.38,
146.07
] |
O=C[C@@H]1[C@H](CC(=O)c2ccc(Br)cc2)C[C@H](c2ccccc2)[C@@H](C=O)[C@@H]1c1ccccc1 | [
25.14,
30.56,
32.6,
38.2,
39.52,
42.3,
43.6,
44.2,
59,
59.2,
67.03,
126.7,
127.1,
127.4,
127.5,
128.2,
128.5,
128.6,
129.9,
131.8,
135.6,
139.9,
142.7,
197.9,
203.7,
204.5,
206.31
] |
C/C(=N\[S@](=O)C(C)(C)C)C(C)C | [
1.19,
19.4,
19.7,
20.9,
22,
41.2,
56.3,
77.16,
189
] |
C=CCOC(NC(=O)OC(C)(C)C)C(=O)OCC | [
14.19,
14.2,
20.81,
21.04,
21.46,
25.62,
28.4,
53.52,
60.49,
62.2,
67.97,
69.9,
77.16,
78.8,
80.8,
118.1,
125.33,
128.26,
129.07,
133.8,
137.89,
155,
168.1,
171.36,
175.99
] |
CC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)CC[Si](C)(C)c1ccccc1 | [
1.19,
10.79,
14.19,
21.04,
28.47,
28.78,
46.41,
55.49,
60.49,
64.57,
64.75,
77.16,
79.35,
79.71,
127.87,
129.13,
133.56,
138.05,
154.43,
171.36,
174.73
] |
C=C1CN2C(c3ccc(C(C)C)cc3OS2(=O)=O)N(S(=O)(=O)c2ccc(C)cc2)C1 | [
0,
20.6,
22.5,
22.6,
32.8,
44.2,
47.6,
68.5,
77.16,
111.6,
114.3,
115,
123.7,
126.3,
127.1,
128.6,
130.5,
134.9,
143.4,
149.3,
152.3
] |
COc1ccc2c(c1)-n1cccc1C(F)(F)C(=O)N2 | [
0,
25.67,
29.84,
30.6,
49.77,
56.17,
63.85,
109.08,
110.89,
111.89,
114.58,
122.81,
122.92,
125.02,
125.14,
126.65,
132.61,
158.66,
162.57,
205.87,
206.26
] |
COc1ccc2cc(C(C)c3c(F)cc(F)cc3F)ccc2c1 | [
1.19,
15.2,
18.41,
18.7,
33.9,
53.52,
55.4,
58.28,
65.91,
77.16,
100.6,
105.7,
118.2,
118.9,
125.1,
126.7,
126.9,
129,
129.4,
133.3,
138.8,
157.6,
160.1,
162.5
] |
CCOC(=O)C(C)=C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H]1COC(C)(C)O[C@H]1C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1 | [
12.8,
12.9,
14.2,
19.1,
19.2,
24.4,
25.62,
26.8,
29.3,
30.92,
35.7,
37.1,
46.9,
48.7,
50.41,
55.2,
60.8,
62,
67,
67.1,
67.2,
67.97,
72.2,
75.7,
77.16,
77.2,
98.4,
113.7,
120.1,
126.8,
127.6,
128,
129.3,
129.5,
129.6,
130.4,
131.1,
133.5,
13... |
COC(=O)C/C=C/Cc1cccc(C)c1C(=O)Nc1cccc2cccnc12 | [
0,
18.41,
19.5,
30.92,
36.7,
37.6,
51.7,
58.28,
116.8,
121.7,
122.1,
123.3,
127.1,
127.4,
128.1,
128.3,
129.3,
132.7,
134.3,
134.9,
136.4,
136.7,
137.7,
138.5,
148.3,
168.5,
172.2,
207.07
] |
FC(F)(F)CSc1ccncc1 | [
1.19,
34.2,
77.16,
121.8,
125,
145.7,
149.9
] |
COc1ccc(C(OC[C@H]2OCC=C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 | [
55.2,
65.2,
65.5,
66.6,
76.5,
77.16,
86.9,
113.1,
113.2,
126.9,
127.3,
127.8,
127.9,
128,
129.1,
130,
135.5,
135.7,
139.4,
144.4,
158.6
] |
COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)OC(C)=O | [
0,
16,
16.1,
20.1,
27.6,
27.7,
36.4,
37.1,
39.52,
46.1,
48.59,
51.5,
53.2,
53.4,
53.5,
54.9,
59.4,
68.9,
78.4,
114.5,
125.7,
125.8,
127.2,
127.48,
127.5,
128.7,
129.47,
129.5,
137,
155.5,
168.8,
169.1,
170.5,
171,
171.3
] |
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