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3.57k
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C=C1N=C2C[C@@H]6CC(=O)[C@@H]2[C@@H]%10[C@H]14.c16ccccc1.c1%10ccc9cc15.O9C.O5C.C74=O.O78.C8C(C)C | [
475.2358731559999,
0.41379310344827586,
6,
0,
4,
6,
35,
7,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
C[C@H]2N=C(O)C3.S34.c14ccccc1.c12ccccn1 | [
272.098334132,
0.2,
3,
1,
2,
4,
19,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(C)(C)[Si](C)(C)O6.C6C5.c15ccc(F)c4c1.C74.N17CCC2(CC1)CNCC8O2.C8(=O)C(F)(F)F | [
518.258782486,
0.72,
5,
1,
3,
10,
35,
7,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CCN=C(O)c1cccc(C)c13.O53.C56.c16sc4nc1C.c14ccccc1 | [
366.140198944,
0.23809523809523808,
4,
1,
3,
5,
26,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCS(=O)(=O)CC3.O32.c12ccc4cc1.[C@@H]4(C)N | [
271.124214532,
0.5384615384615384,
4,
2,
1,
5,
18,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=S5(=O)c1ccc(F)cc1.[N-]52.c12ccccc1N=C(O)CC3.O34.c14cccc(Cl)c1 | [
447.05870750391006,
0.09523809523809523,
6,
1,
3,
9,
30,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Cc1cc(F)c2cc1F.C32C.N34.C4CCC5.N5(C)C | [
270.190755208,
0.6,
2,
1,
1,
4,
19,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC6=O.c16ccc(S4(=O)=O)cc1.N14CCCc2cccc5c21.O5C(F)F | [
381.084635464,
0.2777777777777778,
5,
0,
3,
8,
26,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
I.N=C(N4N1CCCCCC1.C4C3.O32.c12ccccc1Cl | [
423.05743803600006,
0.5333333333333333,
4,
2,
2,
6,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC(O)=Nc1ccc%16cc1.O%16%22.c1%22cc%14cc%13c1.O%14%10.c1%10ccc(N=C(C)O)cc1.C%11%13=O.N%11%12.c1%12ccc%19cc1.O%199.c19cc%15cc%23c1.O%15%21.c1%21ccc%17cc1.N%24%17.C%24%20=O.c1%20cc%26cc%25c1.O%268.c18ccc(N=C(C)O)cc1.O%25%18.c1%18ccc(N=C(C)O)cc1.C%23(=O)O | [
1140.3541503440001,
0.06153846153846154,
20,
7,
9,
20,
85,
21,
0,
0,
0,
0,
9,
0,
9,
0,
0,
0
] |
CC(C)C%10C(=N)O.N%1065.C6C(F)(F)F.c15cncc7c1.c17c[nH]c2ncc9cc12.O89.C18CCCC1 | [
475.219509796,
0.4583333333333333,
7,
3,
4,
10,
34,
8,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
CC3CN=C(O)N1CCCC14.c14cnn(C)c1.N32C.C12CC1 | [
305.221560484,
0.75,
6,
1,
3,
6,
22,
5,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
O=C5CN1C(=O)COc2ccccc21.N15CCC4CC1.c14nnc2ccccn12 | [
391.1644395320001,
0.3333333333333333,
8,
0,
5,
8,
29,
3,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
N#CC1(C#N)C(N)=C(C#[NH+])C2=CCCC[C@H]2[C@H]15.c15cc3cs1.C43.N14CCOCC1 | [
406.16960780808995,
0.5,
6,
3,
4,
7,
29,
3,
0,
2,
1,
3,
0,
1,
1,
0,
1,
1
] |
CCN=C(N%11N5.C%11CC6.O69.C98.c18ccco1.C53.c13ccc(C)cc17.O%107.C%10C4.O42.C2C.I | [
545.175054632,
0.5217391304347826,
7,
2,
2,
8,
31,
14,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC=2.C=2(C)/C=N/NC(=O)C(=O)N/N=C/C=1C.C=1C | [
250.142975816,
0.3333333333333333,
6,
2,
0,
6,
18,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
O=C5CC9.c19ccccc1.N15CCC6CC1.C76=O.N783.C8C4.N14CCOCC1.c13ccccc1 | [
449.26784197999996,
0.48148148148148145,
6,
0,
4,
6,
33,
8,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
CO4.c14ccc5cc1.C35N.C13CCCCN1 | [
220.15756326,
0.5384615384615384,
3,
3,
2,
3,
16,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO8.c18cc4ccc19.C4N=C(O)C6.c16c[nH]c2ncccc12.O79.C7C5.N5(C)C | [
382.20049069199996,
0.3333333333333333,
7,
2,
3,
7,
28,
9,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
NC1=CC=C2C(=O)C=C(S(=O)(=O)[O-])C=C2/C1=N\Nc1ccc([N+](=O)[O-])cc13.C3(=O)[O-].[Na+].[Na+] | [
476.00147283999996,
0,
12,
3,
3,
15,
32,
5,
0,
2,
0,
2,
1,
0,
1,
0,
0,
0
] |
CC(C)CC3C(O)=NC2.N3C(=N)O.c12cc(F)ccc1Br | [
359.064467168,
0.42857142857142855,
5,
4,
1,
7,
21,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
NCCC3.n13nnnc12.C24.c14ccc(F)cc1F | [
253.11390185599998,
0.36363636363636365,
5,
2,
2,
7,
18,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC8.O89.c19cccc(C2=C(O)C(=O)N4C26c1.c14ccc(Cl)cc1Cl.c16ccc5cc1.C75=O.O7C | [
511.09532819599997,
0.18518518518518517,
6,
1,
4,
8,
35,
7,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
Cc1ccc2c(c1C)N=C(O)[C@]21N[C@@H]4[C@H]2C(=O)N5C(=O)[C@H]21.C4C(=[NH2+])O.C56.c16ccccc1Cl | [
467.14805934809,
0.3333333333333333,
8,
5,
5,
9,
33,
4,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
CO8.c18cc%10ccc19.c1%10nc2ccccn2c15.N54.C14CCCCC1.O69.C67=O.c17ccc(F)cc1 | [
459.19581991199993,
0.25925925925925924,
6,
1,
5,
7,
34,
6,
0,
1,
0,
1,
2,
2,
4,
1,
0,
1
] |
O=c1c2ccccc2nnn14.C4S3.c13nc2cc(Cl)ccc2c(=O)n15.C56.c16ccco1 | [
451.05058798799996,
0.09523809523809523,
8,
0,
5,
10,
31,
5,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CO5.c15ccc4c6c1.O4C.C16CCC2(CC1)CNC2 | [
261.172878976,
0.625,
3,
1,
3,
3,
19,
3,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC3=O.N13CCCC1C(O)=NC2C.c12ccc(Cl)s1 | [
300.069926464,
0.5384615384615384,
4,
1,
2,
6,
19,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC9.O96.c16cc([C@@H]2c3sc(O)nc3S[C@H]3C(=O)N7C(=O)[C@@H]23)ccc15.c17ccc(F)cc1.O%105.C%10C8=O.N18CCCCC1 | [
597.1403558359999,
0.3793103448275862,
9,
1,
6,
12,
41,
7,
0,
0,
3,
3,
2,
1,
3,
0,
2,
2
] |
CN43.C3C(O)=NC1CC1.C45=O.c15ccc2[nH]ccc2c1 | [
271.132076784,
0.3333333333333333,
5,
2,
3,
5,
20,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
[N-]=[N+]=NC5.C15(O)CCN4CC1.C4(=O)CC3C(F)F.n13ccc(F)n1 | [
346.13650844400007,
0.6923076923076923,
8,
1,
2,
11,
24,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1noc(C)c1S4(=O)=O.N43.C13CCC5CC1.N15CCNCC1 | [
342.172561692,
0.8,
7,
2,
3,
8,
23,
4,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
O=C43.c13ccc5c(F)c1.n15cccn1.N14CCN=C(O)C1 | [
288.102253876,
0.21428571428571427,
6,
1,
3,
7,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C1=C(c2ccc%11cc2)[N-]C9CC17.c1%11ccc%12cc1.C%12CC%14%15.c1%14ccc%16cc1.c1%16cccc%10c1.c1%10ccccc1.c1%15ccc%13cc1.c1%13cccc8c1.c18ccccc1.c19ccccc1.c17ccccc1 | [
884.42617430791,
0.08823529411764706,
1,
0,
11,
1,
69,
13,
0,
0,
1,
1,
10,
0,
10,
0,
0,
0
] |
COC(O)=Nc1ccccc15.O45.C4(=O)[C@H]2C.O23.c13ccccc1C#N | [
340.10592161200003,
0.16666666666666666,
7,
1,
2,
7,
25,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1CCN5C4C1.C5(=O)C6.c16cn2ccsc2n1.C4N | [
292.13578226,
0.5714285714285714,
5,
2,
3,
6,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1cc3no1.N63.S6(=O)(=O)c1ccc5cc1.O45.C4C(F)F | [
318.048584304,
0.25,
6,
1,
2,
9,
21,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
FC2(F)F.c12ccccc1N=C(S)N46.C4C5.N15CCOCC1.C63.[C@@H]13CC=CCC1 | [
427.19051817599996,
0.5714285714285714,
4,
0,
3,
8,
29,
6,
0,
1,
1,
2,
1,
0,
1,
0,
1,
1
] |
C[C@H]1CN7C(=O)c2cccc4c2O[C@@H]15.[C@H]7(C)CO.N4C(O)=NC1CCCCC1.C65.N6(C)C(O)=Nc1cccc2ccccc12 | [
601.326419476,
0.4411764705882353,
10,
4,
5,
10,
44,
7,
0,
1,
1,
2,
3,
0,
3,
1,
0,
1
] |
CC%11.O7%11.C79=O.c19c%12sc6c1C.N3%12.[C@H]38C(Cl)(Cl)Cl.N%108.C%104=O.c14ccc5cc1.O5C.C6(C)=O | [
506.023675812,
0.35,
7,
2,
2,
11,
31,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
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