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3.57k
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sequence |
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CC1(C)CC(=O)C(C(C5=NCCCN=C(N=C(O)C(F)(F)F)N3=C(O)C1.c15ccccc1.C3CN=C(O)O4.C4(C)(C)C | [
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O=C67.O65.C5C(F)C(F)(F)S(=O)O.C127CC3CC4CC(C1)C42C3 | [
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CO3.C3CC(C)N=C(O)N1CCCCCC12.c12c(C)n[nH]c1C | [
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F[B-](F)(F)F.N#Cc1c3cccc12.[N+]3#N.c12ccccc1 | [
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O=C42.O45.c15ccc(Br)cc1/C=N\N=C(O)c1ccccc13.N63.S6(=O)(=O)c1ccc(Cl)cc1.c12ccc(Cl)cc1 | [
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CO6.c16cccc([C@@H]2c3c5nnc([O-])c3N=C3N=NNN32)c1.c15ccccc1 | [
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CC6.N67.c17ncnc5c18.S54.c14nc2ccccc2o1.C8C | [
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CC.CO6.C6C7.O78.c18nc(N)c2ncn5c2n1.C54.c14ccc(C#N)cc1 | [
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CC7.N784.C85.C15CCN6C1.C63=O.C13CC1C.C4C(F)(F)F | [
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CN(C)N(C(=O)C3[C@@H]1CCS(=O)(=O)C1.S32.C24.c14cccc(Cl)c1 | [
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CC4(C)C.O4C(O)=N[C@@H](CCCCN=C(O)O2C(O)=NCC3.C25.c15ccccc1.c13ccccc1 | [
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C=CC6.O67.c17ccc(C=4cc13.C=4C5=O.N52C.C2C(O)=NC(C)(C)C.O3C | [
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CC34.N32.C12CS(=O)(=O)CC1O.C14CC1 | [
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CC(C)CCC4.O45.C5C6.[N+]63(C)C.C32.c12ccccc1.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1 | [
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O=C67.O68.C85.c15ccccc1.N17CCC4CC1.c14ncn2ccncc12 | [
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C=CC7.N473.C35.c15cccs1.C4(=O)C6=O.N62.c12cccnc1C | [
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Cc1nc2sc1C.C2C(=O)C(O)C(C)C | [
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CN4C.c14nc(O)c2c(n1)C1(CCCN5C1)CC2.C5(=O)CC6.c16cc(O)no1 | [
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CC13CCC1=O.c13ccccc1Br | [
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[B+]=C1C=C(C2CC2)[C-]7C=C1C.O67.C63.c13c4cccc1Br.O54.C5(=O)CC | [
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CN=C(O)C1CCN5CC1.C15CC(=O)N4C1=O.C46.c16ccccc1 | [
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C#CC4.O43.C3CC(O)=NC15CCOCC1.c15ccc(Br)cc1 | [
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CCC(CC)C4=O.c14ccc2c(c1)c1ccccc1n23.C13CCCO1 | [
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O=[N+]2[O-].C21[N+](=O)[O-].C1(O)(I)I | [
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CO4.c14ccccc1C(O)=NC13N=C(O)N5C1=O.C3(F)(F)F.c15ccccc1 | [
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CCCCC(CC)CC2NN.c12ccccc1F | [
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CC(O)=Nc1cc3c(F)cc1F.N3C(O)=[NH+]C[C@@H](C)C4.N14CCCCC1 | [
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CO5.c15ccc4cc17.C43=O.c13ccccc1.[N-]67.S6(=O)(=O)c1ccc(C)s1 | [
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CC4C.C14NNC(C(O)=NC7C1Br.c17cccc5c1.C65.n16cccn1 | [
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CCC4.O45.C5C6.N63.c13ccc(C#N)c2c1.C2(F)(F)F | [
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CC2.O42.C4(=O)CC5.N53.S3(=O)(=O)c1cncs1 | [
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CN(C)/C=N\N=C/5.c15cn(S4(=O)=O)c2cccc([N+](=O)[O-])c12.C14COc2ccccc2O1 | [
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O=C(C5C1=c2ccccc2=[NH+][C@@H]14.N15C(=O)[C@@]2(CCOc3ccccc32)N=C1O.c14ccccc1 | [
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C[C@@H]1CN5C[C@H](C)O1.C5CC[NH+]=C(O)C1CCN4CC1.c14ncc6cc1Cl.C6(F)(F)F | [
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CC6.O46.C4(=O)C(C5=O)[C@@H]2C(C)N.O53.C3C.c12ccccc1 | [
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CC1=C(C(O)=Nc2ccccc2C(O)=NC4C)SCCO1.c14ccc2c(c1)OCCO2 | [
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CC5.N563.C6C4.O4C.S3(=O)(=O)c1ccc2s1.C2(=O)O | [
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CCCC5.N456.C6CC(O)=NC2C.c12ccccc1.C43=O.c13cnccn1 | [
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OCC(C3(C4CBr.O31.C1(F)(F)C(F)(F)C(F)(F)CF.O42.C2(F)(F)C(F)(F)C(F)(F)CF | [
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Cc1cc6n(C)n1.N16CCCC5C1=O.N5C(O)=NC4.c14ccco1 | [
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CC5.O53.c13cc([N+](=O)[O-])c(C(O)=Nc2scnc24cc16.c14ccccc1.O6C | [
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CN=C(O)c1c(O)nc(O)c(N=Nc2ccc(S(=O)(=O)O)cc23c1C.C3(=O)O | [
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CN=C(O)C3CC(C)C.N53.C56=O.c16ccc4cc1.n14cncn1 | [
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Cc1ccc4cn1.C4CN=C(O)c1c(C)nn5c1C.C56.c16ccccc1Cl | [
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CO4.C4CN=C(O)CC6.N63.C32C.c12ccc5cc1O.O5C | [
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CC1COCCC1N=C(O)N=c1ncn3[nH]1.C13CCCCC1 | [
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7,
2,
3,
7,
22,
2,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
O=S(=O)(c1cc2cc(F)ccc2o1)[C@@H]3N=C(O)C1CCN1.c13cccc5c1.c15ccc4nc1.C4(F)(F)F | [
533.103239968,
0.2,
7,
2,
5,
12,
37,
6,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
Cc1cc(C)c5cc1C.[C@H]5(C)N=C(O)[C@@H]4C.O43.c13cc(C)c(Cl)c(C)c1 | [
373.18085681599996,
0.4090909090909091,
3,
1,
2,
4,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCN=C(S)N3.c13c(C#N)cnn15.c15cc(C)c2cccc4c2n1.O4C | [
366.126280196,
0.2222222222222222,
7,
1,
3,
8,
26,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1ccccc13.C3[C@H](C2C(=O)O.c12ccc4cc1.C4(C)C | [
296.177630008,
0.35,
2,
1,
2,
2,
22,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4C.c14ccccc16.N16CC5CC1=O.C75=O.N78.c18ccc9cc1.N19CCCC1 | [
391.225977168,
0.4166666666666667,
5,
1,
4,
5,
29,
5,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
C[Si](C)(C)O1.C1CCC(=O)O | [
176.086870902,
0.8571428571428571,
3,
1,
0,
4,
11,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1ccccc14.C84.[NH+]18CCN6CC1.C69=O.c19cc2sccc2n15.C5C7.c17ccccc1 | [
444.21041000009,
0.2962962962962963,
4,
1,
5,
5,
32,
6,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
Cc1ccc2c(n1)OCCN24.C4(=O)C3.O35.c15ccc(Br)cc1Cl | [
395.987632088,
0.25,
5,
0,
3,
7,
23,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc2cccc(N=C(O)C5c2n1.N54.C14CC1 | [
255.137162164,
0.3333333333333333,
4,
2,
3,
4,
19,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC6.n16ncc2ccc(N=c3[nH]c4c(F)cc3C#N)cc21.N54.[C@@H]5(CC(C)C)[C@H](C)N=[N+]=[N-] | [
435.22952005200005,
0.4090909090909091,
9,
2,
3,
10,
32,
8,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(C)(C)[Si](C)(C)O%10.c1%10ccc2cc7ccc2c1.c17cnc5n16.C15CCCN18.C8(=O)O.C6O9.C9C[Si](C)(C)C | [
567.2948599800001,
0.5333333333333333,
7,
1,
4,
9,
39,
9,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CCC3.S32.c12nc(=O)c5c(O)n14.C5(C)CCC.C4C | [
284.155849008,
0.7142857142857143,
4,
1,
1,
5,
19,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
OC74.c14cccc6c1.O56.C53.c13ccccc1.c17cccc2cncn12 | [
330.13682781600005,
0.09523809523809523,
4,
1,
4,
4,
25,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C=C(C)C6=O.O64.C45.C15(C)C=CC(C)(C(=N)O7CC1.C7C1=CC=C(c2ccccc2)CC1 | [
419.246043916,
0.4074074074074074,
4,
1,
3,
4,
31,
7,
0,
2,
0,
2,
1,
0,
1,
0,
0,
0
] |
CC5C4=O.N14CCC2C(CCCN23C1.C13CC1.c15c(F)cccc1F | [
348.20131989199996,
0.65,
3,
0,
4,
5,
25,
3,
0,
1,
2,
3,
1,
0,
1,
1,
2,
3
] |
CO6.C65=O.c15cc(S7(=O)=O)cn1C.N78.c18nc4cs1.c14ccco1 | [
367.0296625160001,
0.14285714285714285,
8,
1,
3,
10,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO4.C43=O.c13cc5oc1C.C5N=C(O)N1CCCC1(C)C | [
294.157957184,
0.6,
6,
1,
2,
6,
21,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
N=C(O)C8.O89.c19ccc4cc1.C64=O.N65.C57.C17%10CC1.c1%10ccccn1 | [
325.142641468,
0.2777777777777778,
6,
3,
3,
6,
24,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC3.c13nc2ccc(Cl)cn2c1C(O)=[NH+]C1CCN4CC1.C45.c15ccccc1 | [
397.17896555209,
0.36363636363636365,
5,
2,
4,
6,
28,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6C.c16ccc(C2=C(C#[NH+])C(=N)N=c3sc(=C(O)N7c([NH-])c32)cc1.c17cn(N2CCCCC2)n[o+]1 | [
503.1972195240901,
0.32,
10,
5,
5,
11,
36,
5,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
CC(C)C4.n14c(N)c7c(O)nc1=O.C7(=O)C5.N56.[C@@H]63C.c13ccccc1 | [
344.18484062799996,
0.3888888888888889,
7,
4,
2,
7,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC.Cc1cncc7c1.c17cc(=O)n(C)c2ccc6cc12.C65O.c15ccc(Cl)cc1.Cn1ccnc1 | [
502.21355391200007,
0.20689655172413793,
6,
1,
5,
7,
36,
3,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CC4.N45.C53.C132CC1.C62.N6C | [
142.146998576,
1,
2,
2,
1,
2,
10,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC3.N32.C24CS(C)(=O)=O.c14cc(C)ccc1F | [
259.104228036,
0.5,
3,
1,
1,
5,
17,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC1=C(c2nc6no2)C4N=C(O)N15.c16cccs1.c14ccc(F)cc1.c15ccc2c(c1)OCCO2 | [
490.111104308,
0.16,
8,
1,
6,
10,
35,
4,
0,
0,
2,
2,
2,
2,
4,
0,
0,
0
] |
O=[N+]([O-])c1cc4cs1.c14nc5no1.c15ccc(Br)o1 | [
340.910588708,
0,
7,
0,
3,
9,
19,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
COC(O)=N[C@H](C9=O)[C@H]%11C.N19CCC[C@H]18.c18ncc7[nH]1.c17ccc%10cc1.c1%10ccc(C2=CN=C(C3C4CCC(C4)[C@@H]3C(O)=NC%12C2)cc1.c1%12cccnc1F.O%11C | [
773.3700958559999,
0.4090909090909091,
12,
3,
8,
13,
57,
12,
0,
2,
2,
4,
2,
2,
4,
2,
1,
3
] |
Cc1cc(C)c(N=C(O)C4c(C)c1.N54C.C56=O.c16cc(=O)c2cc(C)ccc2o1 | [
392.173607248,
0.2608695652173913,
6,
1,
3,
6,
29,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC5.O57.c17ccc3cc14.C13CCCCN1.O64.C6C | [
249.172878976,
0.6,
3,
1,
2,
3,
18,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1cc4sc1Br.C43N.c13ccc(Cl)cc1Br | [
392.8589222,
0.16666666666666666,
1,
2,
2,
5,
17,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc8o1.O89.c19ccc5s1.C75=O.N76.[C@H]16CN2CCC1CC2 | [
332.1194635,
0.47058823529411764,
5,
1,
5,
6,
23,
4,
0,
0,
3,
3,
0,
2,
2,
0,
3,
3
] |
CC(C)N=C(O)C(C#N)C(=O)C=4.C=4c1cnn3c1.c13ccccc1 | [
322.142975816,
0.2222222222222222,
6,
1,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1CN4CC(C)(C)O1.C45=O.c15cc(N=C(O)N3ccc1Cl.C3(C)(C)C | [
381.181919436,
0.5789473684210527,
6,
2,
2,
7,
26,
2,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C1OC[C@H]6N14.C63.c13ccccc1.C45=O.C15(Cl)[C@@H]2CCCC[C@@H]21 | [
333.11317118,
0.5555555555555556,
4,
0,
4,
5,
23,
3,
0,
2,
1,
3,
1,
0,
1,
2,
1,
3
] |
CO5.C5(=O)C6.N86.C84=O.c14ccc(N=C(O)C3=O)cc1.N39.C9CC7=O.O72.C2(C)C | [
393.153600076,
0.3888888888888889,
10,
3,
1,
10,
28,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@@H]1C[C@H](C)CN4C1.[C@H]43[C@@H](C)N.c13ccc(Br)cc1 | [
324.12011090000004,
0.625,
2,
2,
2,
3,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CN=C(N2N3.C2C5.N15CCCN(C)CC1.C3C4C(C)(C)C.O4C.I | [
455.21210883599997,
0.9411764705882353,
6,
2,
1,
7,
24,
6,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cc1cc(Cl)ccc12.N2C(O)=N[C@H]1CCCC[C@@H]1O | [
282.113505528,
0.5,
4,
3,
2,
5,
19,
2,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
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