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] |
Cn1ccc5n1.C5C(O)=Nc1ccccc14.n14ncc2c(O)ncnc21 | [
349.1287227200001,
0.11764705882352941,
9,
2,
4,
9,
26,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC5.O85.C89=O.N19CCN4CC1.C47=O.c17nnn6c1%10.c16cccc(Cl)c1.C%10C | [
391.141117244,
0.4444444444444444,
8,
0,
3,
9,
27,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCCC5.c15noc6n1.C86.N18CCN7CC1.C74=O.c14ccc(C)cc1 | [
342.205576072,
0.5263157894736842,
6,
0,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6C.c16cc7co1.C7N=C(O)c1cc%10ncn1.C9%10=O.N9[C@H]1CCc2cc8ccc21.c18nn[nH]n1 | [
472.1971366280001,
0.2916666666666667,
11,
3,
5,
11,
35,
7,
0,
1,
0,
1,
1,
3,
4,
0,
0,
0
] |
O=C65.O63.[C@@H]13C[C@H]2CC[C@@H]1C2.c15cc4[nH]n1.C14CC1 | [
246.136827816,
0.7142857142857143,
4,
1,
4,
4,
18,
3,
0,
3,
0,
3,
0,
1,
1,
3,
0,
3
] |
O=C6O.c16c[nH]c2ncc5nc12.c15nccc2ccccc12 | [
290.08037556,
0,
6,
2,
4,
6,
22,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC(O)=N[C@H]5C6=O.O63.[C@H]13CCCN4C1.c14cc(C)[nH+]c(C)n1.C15CCCC1 | [
375.23906727209004,
0.7,
7,
2,
3,
7,
27,
5,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
Cc1cccc6c1.c16nn5cc14.c15ccc(F)cc1.C74=O.O78.C8(C)C#N | [
349.122654972,
0.15,
5,
0,
3,
6,
26,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CS5(=O)=O.N54.C14CCC(N=C(N=C(O)c2ccc(F)c(F)c2)N3CC1.c13cc(F)cc(Cl)c1 | [
502.10532390400004,
0.3333333333333333,
7,
3,
3,
12,
33,
5,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC(O)=N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN37[C@@H]1O5.C76.C16CC1 | [
384.204907376,
0.6818181818181818,
6,
3,
6,
6,
28,
3,
0,
3,
2,
5,
1,
0,
1,
2,
1,
3
] |
C[C@@H]1CC[C@]26CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)[C@@H]2[C@]1(C)O.C6(=O)O | [
488.3501746359999,
0.9,
5,
4,
5,
5,
35,
1,
0,
5,
0,
5,
0,
0,
0,
4,
0,
4
] |
CC4.O47.c17ccc%10cc1.c1%10nn6cc1C=c1sc2n(c1=O)C(c1ccc%11cc1)C(C9=O)=C(C)N=2.c16ccccc1.C8%11=O.O8C.O95.C5(C)C | [
662.219905808,
0.21621621621621623,
10,
0,
6,
11,
48,
9,
0,
0,
1,
1,
3,
2,
5,
0,
0,
0
] |
N#Cc1c(F)c6nc(F)c1F.N16CCCC2(CCN5C2=O)C1.[C@H]15CC[C@H](O)CC1 | [
408.17731063599996,
0.65,
6,
1,
4,
9,
29,
2,
0,
1,
2,
3,
0,
1,
1,
1,
2,
3
] |
NNC(C4C2.S43.c13ccccc1Br.c12cccnc1 | [
337.024830612,
0.21428571428571427,
3,
3,
2,
5,
19,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCN=C(O)N3.C3(C)C(C)C2=O.c12ccc(C#N)cc1 | [
273.147726848,
0.4,
5,
2,
1,
5,
20,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCCCCCCCCCCC6=O.O62.[C@@H]2(C3C5.O73.C7(=O)CCCCCCC.O5P(=O)([O-])O9.[C@H]19[C@H](O)[C@@H]8[C@H]4[C@@H](O)[C@H]1O.O4P(=O)([O-])[O-].O8P(=O)([O-])[O-] | [
797.23430723355,
0.9310344827586207,
19,
3,
1,
22,
51,
28,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CN=C(O)C6.N16CCC4CC1.C34.N35C.c15cc(Cl)[nH]c(=N)n1 | [
326.16218703600003,
0.6428571428571429,
7,
3,
2,
8,
22,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1noc(C)c14.C64.N16CCN7CC1.C7C(O)=N[C@H]35.c15ccccc1.C13CC1 | [
382.2368762,
0.5454545454545454,
6,
1,
4,
6,
28,
7,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC5.N15CCN4CC1.c14ccc([NH+]=C(O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl | [
403.15314472808996,
0.35,
7,
2,
3,
8,
28,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cn1ncc(N)c14.[C@]143CO1.c13ccccc1 | [
215.105862036,
0.25,
4,
2,
3,
4,
16,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc(C)c2c(c1)N3CCC2.C3C4=O.N14CCCC1 | [
272.188863388,
0.5882352941176471,
3,
0,
3,
3,
20,
2,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CO6.C65=O.c15ccccc14.c14ccc8cc1.C28C(F)(F)F.N23.C3(CC(C)C)C7=O.N7(C)C#N | [
461.19262635200005,
0.375,
6,
1,
2,
9,
33,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC3.N34.C4(CC1CCOc2ccccc21)C5CC.O5C | [
291.21982916800005,
0.6666666666666666,
3,
1,
2,
3,
21,
8,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC7.N746.C4C.c16ccc5cn1.C5N=C(O)C1CC12CCc1ccccc12 | [
349.215412484,
0.45454545454545453,
4,
1,
4,
4,
26,
6,
0,
2,
0,
2,
1,
1,
2,
1,
0,
1
] |
CO7.c17ccc(C=5O)cc1.C1=5C(=O)C(=O)N6[C@H]19.c16ccccn1.c19ccc8c4c1.O8C.O4C | [
446.14778642399995,
0.16,
8,
1,
4,
8,
33,
6,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO4.c14ccc(C2=NC%10C6N27c5c1.c1%10ccc(Cl)cc1.c16ccc(Cl)cc1.C7(=O)C8.N18CCCCC1.O95.C9(C)C | [
579.20554734,
0.375,
6,
0,
5,
8,
40,
8,
0,
0,
2,
2,
3,
0,
3,
0,
1,
1
] |
CO5.C5(=O)CCCC2.N24.C43.c13ccccc1F | [
239.132157036,
0.46153846153846156,
3,
1,
1,
4,
17,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC8.O84.c14ccc2nc6[nH]c2c1.S56.C5C7=O.N17CCC[C@@H]19.c19cccs1 | [
387.1075189120001,
0.3684210526315789,
5,
1,
4,
7,
26,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO3.c13ccc5cc1.O65.[C@H]6(C)C(O)=N[C@@H]4CC(C)C.c14ccccc1 | [
341.199093724,
0.38095238095238093,
4,
1,
2,
4,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3.O43.C4(=O)C(C#N)N[O+]=C12.N1(C)C.N2(C)C | [
243.14516688809,
0.7,
7,
1,
0,
7,
17,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCC(=O)C2C#N.c12ccc(S(C)(=O)=O)cc1 | [
251.061614276,
0.3333333333333333,
4,
0,
1,
5,
17,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cn1cc(S4(=O)=O)c(=N)[nH]1.N14CCCC13.C13CCCC1 | [
298.146346944,
0.7692307692307693,
6,
2,
3,
7,
20,
3,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
NC(C2CCC(=O)O.c12ccccc13.C3(=O)S | [
253.07726434,
0.3333333333333333,
4,
3,
1,
5,
17,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Fc1ccccc13.C3C[SiH2]c1ccccc1 | [
230.09270523,
0.14285714285714285,
0,
0,
2,
2,
16,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCCCCC9.C19CC(C2OC(C)(C)N8C26N3C1.C8(C)=O.C65.c15cc(F)cc(F)c1.C73=O.O74.C4(C)(C)C | [
522.326914328,
0.7241379310344828,
6,
0,
3,
8,
37,
8,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@H]1NCCCN3CCC[NH2+][C@H](C)c2cccc1n2.C3CO | [
307.24923803209003,
0.7058823529411765,
5,
4,
2,
5,
22,
2,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CCCCCCC=3.C=3C=7.C=7CCCCCCCC4=O.O42.C2[C@H]8C5.O65.C6(=O)CCCCCCCCCCCC(C)C.O18.C1(=O)CCCCCCCCCCCCC | [
788.6893906639999,
0.86,
6,
0,
0,
6,
56,
43,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
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