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4,
14,
4,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[N-]=[N+]=N2.[C@@H]12CNC[C@@H](F)C1 | [
144.081124508,
1,
4,
1,
1,
5,
10,
1,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CO5.C5(=O)CC(=O)CCC7CC2.S23.C38.c18ccccc1.S76.C64.c14ccccc1 | [
416.147986756,
0.391304347826087,
3,
0,
2,
5,
28,
13,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC2.c12cc(F)c(I)c(F)c1 | [
281.971704728,
0.3333333333333333,
0,
0,
1,
3,
12,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC9.O95.c15cc%10ccc17.C1%10C(c2ccc(F)cc2)=C(O)C(=O)N16.c16ccc%11cc1.C8%11=O.O8C.O47.C4(C)C | [
505.1900658359999,
0.2413793103448276,
7,
1,
4,
8,
37,
8,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
C[C@@H]1Cc2cc([N+](=O)[O-])ccc2N16.C6(=O)C3=O.N35.[C@@H]15CCCC[C@@H]14.C4(F)(F)F | [
399.14059078,
0.5555555555555556,
7,
1,
3,
10,
28,
2,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CO9.c19ccc7cc1.c17cc2c6ncnn2c1.N16CC(C(O)=NC8CO)C1.c18ccccc1 | [
443.19573966000013,
0.24,
8,
2,
5,
8,
33,
7,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
Cc1nn6c2ccc(N=c3[nH][nH]c4cccnc34)cc12.C65.C15CC(F)(F)C1 | [
368.156101016,
0.3157894736842105,
6,
2,
5,
8,
27,
3,
0,
1,
0,
1,
1,
3,
4,
1,
0,
1
] |
CC6.O67.C7C5.N598.C9C2.O23.C3C.c18cccc(C)c1S4(=O)=O.N4%10.c1%10ccccc1 | [
406.19262843999996,
0.42857142857142855,
6,
1,
2,
7,
28,
12,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC(C)N=C(O)n1nc5cc16.c15ccc(N=C(O)c2cnc3ccccc3n2)cc1O.C16CCC1 | [
484.222288756,
0.2962962962962963,
9,
3,
5,
9,
36,
6,
0,
1,
0,
1,
2,
2,
4,
1,
0,
1
] |
CC3.C13CCC2(CC1)N=C(O)N5C2=O.C5C(O)=Nc1ccccc1C(O)=NCC4.c14ccccc1 | [
476.24235550399993,
0.4074074074074074,
8,
3,
4,
8,
35,
8,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
CCC6.N67.C7C4C.c14ccc5cc1.C35.N13CCOCC1C | [
290.23581357999996,
0.6666666666666666,
3,
1,
2,
3,
21,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC13CCCCC1.C3S2(=O)=O.N42.C4(C)(C)C(C)(C)O | [
291.186814788,
1,
4,
2,
1,
5,
19,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
O=[N+]([O-])c1cccc2c1ccn24.C43.c13cccc(Cl)c1Cl | [
320.01193292,
0.06666666666666667,
4,
0,
3,
6,
21,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
FC(CC4C(F)(F)C1(F)F.C4CC(F)(F)F.C1(F)(F)[Te][Te]C(F)(F)C(F)(F)C3(F)F.C3(F)CCC2.C2C(F)(F)F | [
873.9213637760001,
1,
0,
0,
0,
22,
40,
17,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C[N@]1[C@@H]5[C@@H]14.C53=[OH+].c13ccccc1.c14ccc(Br)cc1 | [
316.03315262009,
0.1875,
2,
1,
3,
3,
19,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1cccc3c1.n13ncc(C)cc1=O | [
200.094963004,
0.16666666666666666,
3,
0,
2,
3,
15,
1,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=S4(=O)C(F)(F)F.N42.c12ccccc1C(O)=NCC3.n13ccnc1 | [
362.066045936,
0.23076923076923078,
7,
2,
2,
11,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.O57.C7C8.C18%10CCCC1.C2%10.N2C(=NC)N3.C3C6.N694.C9C.C4(C)C.I | [
468.232509932,
0.9473684210526315,
5,
2,
1,
6,
25,
11,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
Cl.N=c1ccc(N=C(O)C4c[nH]1.O43.C13CCCCC1 | [
285.12440456,
0.5384615384615384,
5,
3,
2,
6,
19,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC3.N34C.c14nc2cc5ccn2n1.N65.C6(=O)O | [
235.106924656,
0.3,
7,
2,
2,
7,
17,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC[C@@H]5C(=O)O.c15ccc4cc1.N14Cc2ccccc2C1=O.Cl | [
331.097521116,
0.2222222222222222,
4,
1,
3,
5,
23,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
O=C1C=C/C(=N/N6C=C15.c16cccc2ccccc12.C\5=N/N=C4O.c14ccc2c(c1)OCO2 | [
438.13280505599994,
0.04,
8,
2,
5,
8,
33,
5,
0,
1,
1,
2,
3,
0,
3,
0,
0,
0
] |
CC13CC1(Br)Br.C3#CC1CC1 | [
275.91492452,
0.7777777777777778,
0,
0,
2,
2,
11,
0,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
Cc1ccc(N=C(O)N/N=C\c2cccn23c(C)c1.c13ccc(Cl)cc1 | [
366.124738908,
0.1,
5,
2,
3,
6,
26,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1nn4c(C)c15.c14ccc3cc1.C3(C)(C)C.C15C=CC(N=C(O)C6C1.O67.C7C(=O)O | [
425.23145647199993,
0.4583333333333333,
7,
2,
3,
7,
31,
7,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
C4.c14nc2c(=S)ncn3c2[nH]1.C3 | [
180.046967256,
0.2857142857142857,
4,
1,
2,
5,
12,
0,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1ccc5cn1.C5C6.N76.C7(=O)C8=O.N89.c19ccccc14.O34.C3C(F)F | [
363.1394479080001,
0.2777777777777778,
6,
2,
2,
8,
26,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
NCCN=C3O.C13CC2CNCC(C1)C2 | [
211.168462292,
0.9090909090909091,
4,
4,
2,
4,
15,
3,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
CC4(C)C.N45.C15CCc2c(ccc8c29C1O.O68.C67.c17ccccc1.C9O | [
355.21474378799996,
0.45454545454545453,
4,
3,
3,
4,
26,
5,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
CN=C(N5N2.C5CC6.N16CCN(C)CC14.c14ccccc1.C23.c13ccccc1F.I | [
525.176472276,
0.43478260869565216,
5,
2,
3,
7,
30,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO5.C53=O.C13(N=C(O)C=4CC1.C=4c1cccs1 | [
251.061614276,
0.3333333333333333,
4,
1,
2,
5,
17,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CN63.C65=O.C15CC14.c14ccc2c(c1)OCCO2.c13ncccc1Br | [
388.0422545040001,
0.3333333333333333,
5,
0,
4,
6,
24,
3,
0,
1,
1,
2,
1,
1,
2,
1,
0,
1
] |
CC4O.c14ccn3n1.C3C6=O.N67C.C75.c15ccc(Cl)s1 | [
313.065175432,
0.38461538461538464,
5,
1,
2,
7,
20,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1ccc4c(C)c1.N14CCCNCC13.C3CO | [
248.188863388,
0.6,
3,
2,
2,
3,
18,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC7.O67.C65=O.c15ccc8cc1.C38.N34.S4(=O)(=O)c1c(C)n[nH]c1C | [
337.109627088,
0.3333333333333333,
7,
2,
2,
8,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C68=O.c18[nH]c3c5c1Br.C3N.c15ccc4c7c19.C4O.C7O.C9O | [
398.04773380800003,
0.3125,
7,
6,
2,
8,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C6C3.N13C(=O)C[C@@H]5[C@@H]14.C5N=c1ccc(F)c[nH]1.c14cnn(C)c1 | [
347.175753164,
0.47058823529411764,
7,
1,
3,
8,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CCCCCCC(=O)C(C2CCC3=O.O3C.O12.C1(C)=O | [
286.178023932,
0.8,
5,
0,
0,
5,
20,
11,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CN=C(O)N3.c13ccc5cc1.N65.C64=O.c14cc(F)c(F)cc1Br | [
383.008095164,
0.06666666666666667,
5,
3,
2,
8,
23,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC=9.C=9CC=%11.C=%11CC=%13.C=%13CC=%12.C=%12CC=3.C=3CCCCCC5=O.O51.[C@@H]1(C2C6.O82.C8(=O)CCCCCCCCCCCC=7.C=7CCCCCCCC.O6P(=O)([O-])O%10.C%10[C@@H](O)C4.O4P(=O)([O-])[O-] | [
955.54818677973,
0.72,
13,
1,
0,
15,
65,
46,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
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