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1
] |
Cc1cc(C)c2cccc6c2n1.O%106.C%10%11.c1%11c(Cl)ccc(S7(=O)=O)c1Cl.N17CCCC1C(O)=NC1CCN8CC1.C89=O.c19ccc(C(=N)N)cc1 | [
736.2001446759999,
0.3333333333333333,
11,
4,
6,
14,
50,
9,
0,
0,
2,
2,
3,
1,
4,
0,
2,
2
] |
CC8=O.c18ccc7s1.c17cc(Cl)c2c(c1)C[C@H]5O2.C5N=C(O)c1cccc6c1.C96.n19cccn1 | [
491.10704024399996,
0.19230769230769232,
6,
1,
5,
8,
34,
7,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
N=C(O)C6.c16ccc4cc1.N74.C7(=O)CC9.c19ccc(S8(=O)=O)cc1.N85.C15CCCCC1 | [
443.187877408,
0.391304347826087,
7,
4,
3,
8,
31,
9,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CO7.c17ccc6cc1.C6C4.c14nn5c2c1CCN2.c15cc([N+](=O)[O-])ccc1C | [
378.169190564,
0.2857142857142857,
7,
1,
4,
7,
28,
6,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CCCC3.[C@H]13CC[C@H](C(O)=Nc2ccc(C)cc2C)CC1 | [
287.224914548,
0.631578947368421,
2,
1,
2,
2,
21,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC(C)C4.O41.C1C(O)C3.N32.C2C(C)S(C)=O | [
251.15551466,
1,
4,
2,
0,
5,
16,
9,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC(O)=Nc1cccc4c1.C4(C)N=C(O)C5.C15CCC3CC1.C3(F)(F)F | [
370.1868127,
0.5789473684210527,
4,
2,
2,
7,
26,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC1CN(C)CC(C)N13.C32=O.c12ccc([N+](=O)[O-])o1 | [
267.121906024,
0.5833333333333334,
7,
0,
2,
7,
19,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCCN=C(O)N=C(O)C6.O56.C54=O.c14ccccc13.N23.S2(C)(=O)=O | [
371.11510639200003,
0.4,
9,
3,
1,
10,
25,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC1(C)CC4c2ccccc2O1.C4(O)=N5.C15CCc2ccccc2C1=O | [
349.167793596,
0.36363636363636365,
4,
1,
4,
4,
26,
2,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
Cc1cccc3c1C.N3=C(O)[C@@H](C)S2(=O)=O.C2(C)C | [
283.124214532,
0.5,
4,
1,
1,
5,
19,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC5.O5P(=O)(O3OC1=CC4(C)N[C@H]2CCC[C@]12O.C3C.C4O | [
335.149774182,
0.8571428571428571,
7,
3,
2,
8,
22,
7,
0,
1,
1,
2,
0,
0,
0,
1,
0,
1
] |
CN=C(N3NC.C3C7.c17ccc4cc1.N64.C56=O.O52.C2(C)(C)C | [
306.205576072,
0.5,
6,
3,
1,
6,
22,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=Cc1ccn4c1.C43.c13ccccn1 | [
186.07931294,
0.09090909090909091,
3,
0,
2,
3,
14,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC1=C(C6=O)C(=O)/C(=N/C2=C(N4NS(=O)N2)C=C1.N6(C)C.[C@H]45C(C)C.c15cc(C)c(C)o1 | [
459.194025408,
0.4090909090909091,
9,
3,
3,
10,
32,
6,
0,
1,
1,
2,
0,
1,
1,
0,
0,
0
] |
CC[Si](CC)(CC)O4.[C@@H]14/C=C\CCC6[C@H]%10[C@H]15.O76.C7(C)=O.O8%10.C89.c19ccccc1.O35.C3%11.c1%11ccccc1 | [
510.2801509739999,
0.5,
5,
0,
3,
6,
36,
12,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
NCC5.c15sc3nc14.c13ccccn1.c14ccc(F)cc1 | [
299.089246668,
0.125,
3,
2,
3,
5,
21,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
OC2CC1=CCCC1.C12CCCS1 | [
198.107836196,
0.8181818181818182,
1,
1,
2,
2,
13,
3,
0,
1,
1,
2,
0,
0,
0,
0,
1,
1
] |
O=c1c([C@H]2C[C@H]6Cc3ccccc32)c(O)oc2ccccc12.c16ccc5cc1.c15ccc(Br)cc1 | [
522.083056696,
0.12903225806451613,
3,
1,
6,
4,
35,
3,
0,
1,
0,
1,
4,
1,
5,
0,
0,
0
] |
[N-]=[N+]=NC5=O.[C@@H]15C[C@H]4CN17.N14CCN8CC1.S8(=O)(=O)C1CC1.C76=O.C16CCC9CC1.C9N | [
467.231473536,
0.9,
11,
2,
4,
12,
32,
6,
0,
2,
2,
4,
0,
0,
0,
2,
2,
4
] |
CC1CCc2sc7cc2C1.C7(=O)NN=C(O)N1CCC5CC1.C56=O.c16ccccc1 | [
425.177312724,
0.43478260869565216,
6,
2,
4,
7,
30,
4,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
Brc1cccc3c1.O43.C14COC1 | [
227.978591628,
0.3333333333333333,
2,
0,
2,
3,
12,
2,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N#CC=5.C=5c1ccc(C=6cc1.C=6c1cccc9c1.O89.C87.c17ccc2ccccc2n1 | [
388.15756326,
0.037037037037037035,
3,
0,
4,
3,
30,
6,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC(C)C3CN.N34.C45.c15ccc7cc1.O67.C68.c18cccc(F)c1 | [
316.19509164,
0.3684210526315789,
3,
3,
2,
4,
23,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN45.C4CCC7=O.O78.C86.c16nc(N)c2c3c(sc2n1)CCCCC3.S5(=O)(=O)c1cccs1 | [
494.11161831199996,
0.47619047619047616,
8,
2,
4,
11,
32,
8,
0,
1,
0,
1,
0,
3,
3,
0,
0,
0
] |
O=c1nc4[nH]o1.c14cccc(N=C(O)C2CCCC2)c1 | [
273.11134134,
0.35714285714285715,
6,
2,
3,
6,
20,
3,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC5.c15ccc4cc1.N74.C7(=O)C8.S86.c16nc9cc(O)n1.c19ccccc1 | [
365.1197978480001,
0.15,
5,
2,
3,
6,
26,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1cc(C=NNc2ccc(F)cc2)c(C)n13.c13nccs1 | [
314.10014570000004,
0.125,
4,
1,
3,
6,
22,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1ccc2c(c1)C(O)(CC4=O)C(=O)N2CCCN=[N+]=[N-].c14c[nH]c2ccccc12 | [
403.16443953200013,
0.2727272727272727,
8,
2,
4,
8,
30,
7,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[C@]16CCOC1.N6C(O)=Nc1cnn4c1.C45.c15ccccn1 | [
301.153874848,
0.4,
7,
2,
3,
7,
22,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5.N52C.C12CCCN6C134.C6C.C3C.C4C | [
226.24089895999998,
1,
2,
0,
1,
2,
16,
5,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Br.c1ccc4cc1.N14CCCC5C1.C65.N6C1=NCCCN1 | [
352.12625890000004,
0.5625,
4,
2,
3,
5,
21,
3,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC6(C)C.N62.C2CC5=O.N534.C37.c17ccccc1Br.C14CC1 | [
352.11502552,
0.5882352941176471,
3,
1,
2,
4,
21,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO5.c15ccccc13.[C@@H]3(C)N=C(O)C2.N12C(=O)[C@@H]4N=C1O.C4(C)C | [
333.16885621600005,
0.47058823529411764,
7,
2,
2,
7,
24,
6,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ccc(N=C(O)C4(C)C)cc13.N42.S2(C)(=O)=O.C3(=O)O | [
314.09364267599994,
0.38461538461538464,
7,
3,
1,
8,
21,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cccnc13.C3N=C(O)N1C[C@@H]2OCCN(C)[C@@H]2C1 | [
290.174275944,
0.6,
6,
1,
3,
6,
21,
2,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
C[C@@H]4C(O)=[NH+]C(O)=NC(C)(C)C.N14CCN3CC1.S3(=O)(=O)c1ccccc1 | [
397.19040282809,
0.5555555555555556,
8,
3,
2,
9,
27,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C5.[C@]125C=C6[C@@]3(C(=O)O1)C1(CC[C@@]34C=C[C@@H]2O4)OCCO1.O6S(=O)(=O)C(F)(F)F | [
424.04397309999996,
0.6875,
8,
0,
6,
12,
28,
2,
0,
1,
5,
6,
0,
0,
0,
1,
2,
3
] |
Cc1cc5on1.C65.O63.c13ccc4cc1.O74.C7(C)C(=N)O | [
276.111006992,
0.2857142857142857,
6,
2,
2,
6,
20,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
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