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3.57k
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CCCC6.N673.C7CCC.C3[C@@H](O)C8.n18cc(C=5c2ccccc21.C=5C4=O.c14ccccc1 | [
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C[C@H]1CC(O)=Nc2ccccc2N16.C6(=O)C3.S35.c15nnc4n1C.c14ccco1 | [
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C=C(C)c1c6cc3cc15.C5C.N734.C7C(C)CC.c14ccc(Br)cc1C.O6C | [
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CS3.c13cccc(N=C(O)N2C[C@@H](C)O[C@@H]4C2)c1.C4O | [
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CCC5C.N524.C23.c13ccccc1.S4(=O)(=O)C1CNNC1N | [
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CO9.c19cc%10cc(Br)c15.[C@@H]1%10C(C(O)=Nc2cccc(C)c2)=C(C)N=C2N=C(S6NN21.C67.c17ccccc1Cl.O85.C8CC(C)C | [
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N/C=C(\C=NC3c1ccc2cnc(Br)cc2n1.C13(O)CCC1 | [
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CC6.N63.C34CCC(=N)O.c14cccc2nc5oc12.C5C | [
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C=C(C)C=6.C=6C=2.C=2(C)N=C(O)C3.C13CCC4CC1.C54.S5C=O | [
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CC7.N723.C2C.C3C5.N659.C98.c18ccccc1.C64=O.c14ncccc1O | [
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O=Cc1cc(C#Cc2ccc6cn2)ccc14.c16ccc(Cl)cc1.O74.C7C5.N15CCC(O)CC1 | [
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CC2.N524.C5(=O)CC3C.C13CCNCC1.C14CCCC1.Cl | [
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N#Cc1ccc5c7c1.N85.C86=O.c16cc2cccc(N=C(O)c3ccccc3O)c2[nH]1.c17nc(=O)o[nH]1 | [
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CC7(C)C.c17ccc8cc1.C68.n16nnc2c(O)nc%11nc21.[C@@H]1%11CCCN9C1.C9%10=O.c1%10ccco1 | [
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CN6C.C6(=O)C4.c14ccccc13.[N-]73.S7(=O)(=O)c1cnn5c1.c15ccccc1 | [
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OC1=Nc2ccccc2C5C1.C5(O)=N4.c14cnc2ccccc2n1 | [
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CO4.c14ccc(Cl)cc1C=3.C=3C(O)=NCCC2.S2C | [
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CC2.N523.C3C.C5(=O)C(C4N=C(O)O6.c14ccc(C#N)cc1.C6(C)(C)C | [
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CO4.c14ccc(F)c6c1.c16ccc5cc1C1=CCCC1(C)C.C75.O78.c18cc(Br)ccn1 | [
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CCC5O.c15ccc6cc1.O63.c13ccccc14.C4O | [
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CC(C5=O)C7N.N53.c13ccc4cc1.C64=O.N62.C2C(F)(F)F.c17ccccc1.Cl | [
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CO8.C86=O.c16cc2[nH]c7nc2cc19.C17CCN5CC1.c15nccnc1Cl.O9C | [
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CC1CC[C@@H](C(O)=NC(C)C#N)[C@@]4(C(=N)O)C1.c14c5n(C)c2ccccc12.C5(=O)O | [
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CC(C)[C@@H]4C(O)=NO7.C79.c19ccccc1.n14c(O)nc6c1O.C86.O83.C35.c15ccc(Br)cc1 | [
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N#CCC7.N673.C35.c15cccnc1.C64=O.c14ccc2c(c1)N=C(O)CO2 | [
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CCC3(C)C.N634.C6(=O)C(CC(C)C)N=C(O)O2.C2(C)(C)C.C47C(O)=NCC5=O.O5C.c17ccccc1 | [
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C[C@H](N=[N+]=[N-])C2=O.O21.[C@H]1(C)C(=O)O | [
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CCC7.n17c(O)nc2nc8[nH]c2c1=O.c18ccc(S9(=O)=O)cc1.N19CCN6CC1.c16ccccc1 | [
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1
] |
CCCC2N=C(O)CC4.S43.c13ccc(C)c(C)c1.c12nn[nH]n1 | [
333.1623313560001,
0.5,
6,
2,
2,
7,
23,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
N[C@H]4C3.c13ccc2c(c1)OCO2.C14CCCC1 | [
233.141578848,
0.5714285714285714,
3,
2,
3,
3,
17,
3,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
Cc1ccc2cc5[nH]c2c1.C75=O.N74.C4(C6C8=O.c16ccccc1.N18CCOCC1 | [
391.18959166,
0.30434782608695654,
6,
2,
4,
6,
29,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC(C)C6.N16CCC5C1.C5N=C(O)N7.C7C34.c14ccco1.N13CCCCC1 | [
376.283826392,
0.7619047619047619,
6,
2,
3,
6,
27,
8,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
OC1=N[C@@H]3CCO1.c13cccc(Br)n1 | [
255.984739628,
0.3333333333333333,
4,
1,
2,
5,
14,
1,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CC7.O74.[C@@H]14CCCN6C1.C6(=O)[C@@H]3C.O35.c15ccc(C)cc1 | [
291.18344366,
0.5882352941176471,
4,
0,
2,
4,
21,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO3.C3(=O)C(C2=O)[C@H](C)[C@H](N=C(O)c1ccccc1F)C(=N)O.O2C | [
354.12271454800003,
0.375,
8,
3,
1,
9,
25,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
[O]C(=O)C=3.C=3C1CNc2ccccc21 | [
188.07115356,
0.18181818181818182,
3,
1,
2,
3,
14,
2,
1,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
[2H]c1c([2H])c([2H])c6c([2H])c1[2H].C6([2H])([2H])S(=O)(=O)c1nnc2c(=O)n5ccn12.c15cccc(Cl)c1C | [
421.099276242,
0.10526315789473684,
7,
0,
4,
9,
28,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C4.c14nccc2c1CCCN23.C3 | [
162.115698448,
0.5,
2,
0,
2,
2,
12,
0,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
O=C65.c15csc9n1.c19ccc4cc1.O84.C87.c17cc(F)cc(F)c1.N16CCOCC1 | [
416.100619876,
0.23809523809523808,
5,
0,
4,
8,
29,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CN(C)C(=NCCCC5N2.O56.C63.c13ccccc1.C24.c14ccccc1 | [
339.231062548,
0.38095238095238093,
4,
1,
2,
4,
25,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(C)(C)CC4=O.N14CSCC1C(O)=NC3.C13CCC2(CCOCC2)C1O | [
398.22392856799996,
0.9,
6,
2,
3,
7,
27,
4,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CO7.C75=O.c15cc(Br)c2[nH]c6nc2c1.[C@H]86C(C)C.N84.S4(=O)(=O)c1ccc(Cl)cc1 | [
498.996816868,
0.2631578947368421,
7,
2,
3,
10,
29,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.C5C(C)CN=C(O)c1cc4nc2onc3c12.C14CC1.C3(C)C | [
331.18959166,
0.6111111111111112,
6,
1,
3,
6,
24,
7,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC3O.c13ccc5cc1.C5N=C(O)N6.c16ccc4cc1.C4(F)(F)F | [
338.124212444,
0.23529411764705882,
4,
3,
2,
7,
24,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cn1nnc5n1.C65.N16CCN4CC1.C4C(O)=NC1CCCCC1 | [
321.227708484,
0.8666666666666667,
8,
1,
3,
8,
23,
5,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CC2.N23.C3(C)CC4.c14ccccc16.O56.C5(C)C | [
235.19361442,
0.6,
2,
1,
1,
2,
17,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.c15ccccc14.C24CN=C(O)CN=C(O)C3.c13cccc(F)c1.N2(C)C | [
387.19581991200005,
0.3333333333333333,
6,
2,
2,
7,
28,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC[C@@H]4C5=O.N15CCN3CC1.C13CCOCC1.n14cccn1 | [
306.205576072,
0.75,
6,
0,
3,
6,
22,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO7.C75.C15CC(O)=NC6N1.N16CCN4CC1.c14ccccc1 | [
304.189926008,
0.5625,
6,
2,
3,
6,
22,
4,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC1CCN7CC1.C76=O.c16cc(Cl)ccc1N=C(O)C1CCN5CC1.C5(C)C(O)=Nc1ccc(Cl)c(C(O)=NC2CCCCC2)c1 | [
669.2848602800001,
0.5428571428571428,
9,
3,
5,
11,
46,
8,
0,
1,
2,
3,
2,
0,
2,
1,
2,
3
] |
CC3Cl.C3(Cl)CCC2.C2CCCC1.C1P(=O)(O)O | [
318.09183664999995,
1,
3,
2,
0,
6,
18,
11,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
NS(=O)(=O)C4.C14CCN5CC1.C5(=O)C=3.C=3c1c(F)cccc1F | [
344.100619876,
0.4,
5,
2,
2,
8,
23,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C=C(C)C4CC3.c13c(C)nn(C)c1C.N42.C2C | [
235.20484779999998,
0.6428571428571429,
3,
1,
1,
3,
17,
6,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC4C.c14nnc6o1.C6CC7=O.N17CC[C@H]5[C@@H](O)CC1.n15ccnc1 | [
347.19573966,
0.6470588235294118,
8,
1,
3,
8,
25,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
O=C3O.c13cc(Br)ccc12.O42.c14ncncc1Br | [
371.874516252,
0,
5,
1,
2,
7,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCN=C(N5N2C.C54.c14cccc(N=C(C)O)c1.C23.c13cccc(F)c1.I | [
484.113537672,
0.3,
5,
2,
2,
7,
27,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO5.c15ccccc13.O3C.CS4.c14ccc2c(c1)CCN2SC | [
349.117020976,
0.3333333333333333,
3,
0,
3,
5,
23,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cn1c2c(s/c1=N\C3=O)CCc1ccccc1-2.c13cc([N+](=O)[O-])ccc1Cl | [
399.04443998799997,
0.15789473684210525,
6,
0,
4,
8,
27,
2,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
Cn1cc6cn1.C46.N14C[C@@H]2COC[C@]25C1.C75.O78.C89.c19cccnc1 | [
328.189926008,
0.5555555555555556,
6,
0,
4,
6,
24,
6,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC8(C)C.c18ccc2c(c1)C1=NC3=c4ccc6cc4=C([N-]C4=NC(=NC5=NC(=NC2=N1)c1cc(S(=O)(=O)[O-])ccc15)c1cc7ccc14)[NH2+]3.C6(C)(C)C.C7(C)(C)C.[Zn+2] | [
825.2308267920902,
0.2727272727272727,
11,
2,
9,
13,
57,
1,
0,
0,
5,
5,
4,
0,
4,
0,
0,
0
] |
CN=c1[nH]c3cs1.C13=CCNC=C1 | [
193.067368352,
0.2222222222222222,
3,
2,
2,
4,
13,
1,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CCC4.N43C.c13ccc2c(F)cccc2c1S(=O)(=O)O | [
297.08349259199997,
0.2857142857142857,
4,
1,
2,
6,
20,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC2.O52.C54=O.c14cc(S)cc(C#N)c13.C3O | [
237.045964212,
0.2727272727272727,
4,
1,
1,
5,
16,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cc(N)c2c(c1)C(=O)C[C@@]3(C)O2.C53.S54.c14ccc(Cl)cc1 | [
347.07467749599994,
0.2777777777777778,
3,
2,
3,
5,
23,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC6.C16CCC4CC1.C4CC1=CN(O)C5N=C1O.c15ccc(F)cc1 | [
360.221306388,
0.5714285714285714,
4,
2,
3,
5,
26,
6,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CC7.O79.C96.[C@H]16CCCN15.C5%10.c1%10sc(N=C(O)c2cnc8cn2)nc1%13.N18CCC%11CC1.C%11(=O)O.c1%13ccc4c%12c1.O4C.C%12F | [
612.253017504,
0.5,
11,
2,
5,
13,
43,
12,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
CC(O)=N[C@H]1C5[C@@H](O)C%14O[C@H]17.O45.[C@@H]14OC%15[C@H](O)C(O)[C@@H]1O.C%15O.C8%14.O8%10.[C@@]1%10%13C[C@@H](O)[C@@H](N=C(C)O)C6O1.C%13(=O)O.[C@@H]6(O)[C@H](O)CO.O7%11.C1%11[C@@H](O)C9O[C@@H]%12[C@H]1O.C9O.O3%12.C3CCCCN | [
921.3801498960001,
0.9166666666666666,
27,
17,
4,
27,
63,
21,
0,
0,
4,
4,
0,
0,
0,
0,
4,
4
] |
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