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3.57k
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O=C4N=c1[nH]nc(C=3s1.C=3c1ccco1.N14CCC5CC1.c15ccccc1 | [
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CC1(C(O)=NC5CC1.c15cccc3c1.O43.C4C(F)(F)F | [
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N=C(O)C6.N68.C89.c19cnn5c14.c15ccc7cc1.c17ccccc1.c14ccccc1F | [
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Cc1cnc(N=C(O)CC3c(Br)c1.[C@@H]13CCCO1 | [
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Nc1c8c(O)nc(=O)n14.N578.C73.c13ccccc1.C5(=O)C6.c16ccc(Cl)cc1.C49.c19ccccc1 | [
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CO4.C45=O.c15[nH]c2ccc(Cl)cc2c1N=C(O)CC3.N13C[C@H](C)C[C@@H](C)C1 | [
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C=CC4.N462.C6C.c12ccc5c(Cl)c1.C75C.N73.C3CC | [
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C1=CC2(C=C1)CC23.C13CCCCC1 | [
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CC4C(O)=Nc1cc3ccc1F.n13cnnn1.c14ccc(Br)s1 | [
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CCC4.n14ccc2ccc(N=C(O)C3CCCNC3)cc21 | [
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OC(=NCCC2N3.n12cccn1.C3C4.c14ccc(F)c(Br)c1 | [
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C=C(C)C2=O.O21.C1CCCC(Cl)Cl | [
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CCCN=C(O)C3.n13c(=O)n5c(=O)c2cc(C)ccc21.c15ccc4cc1.O4C | [
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CO3.c13ccc(Cl)cc14.C4N=C(O)C2.N12C(C)COCC1C | [
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CO5.c15ccc6cc1O.C36.N3(C)C(O)=NC4.c14c(C)noc1C | [
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CO7.c17ccc5cc1.C85C(O)=NC(C)(C)CC(C)(C)C.N684.C43.c13ccco1.C6(=O)CC9C.c19ccccc1 | [
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CO7.c17cc4ccc1N=C(C)O.N4C(O)=NCCC5.O56.C63.c13ccco1 | [
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CC75.N78.S8(=O)(=O)c1ccc4cc1.C4CC6=O.N16c2ccccc2CC1C.c15ccccc1 | [
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CC2.O32.C3(=O)n1nc4sc1=NC.C4C | [
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Cc1ccc4cc1C.N14C(=O)C=5S(=O)(=O)[C@@H]16.C=5c1ccc(F)cc1.c16cccc([N+](=O)[O-])c1 | [
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CCCC7.O47.C42=O.c12cccc5c1.C65=O.O63.C3CC(C)C | [
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N#Cc1ccsc1N=C(O)C4.N14CCCC13.c13ccc2c(c1)OCCO2 | [
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C[C@H]2N.c12ccc(Br)cc14.O34.C35.c15nncn1C | [
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CO5.c15cccc4c1.C4N=C(O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 | [
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CO5.c15ccc2cc1.C32.O34.C4[C@H](C)C(=O)Cl | [
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O=C6CO.N16CCN4CC1.C47.c17nn5c2c1CCC2.c15ccccc1 | [
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CCN=C(N5N8.C5C7.N17CCCN(C)CC1.C83.c13ccc6cc1.C46.N14CCCCC1 | [
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CC4.N14C(=O)C2(C5=C(N)Oc3nc(S)nc(O)c32)c2ccccc21.C5#N | [
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CCC8.O68.C65=O.c15ccc4cc1.N14C(=O)C(N9=C(S7C1=O.c19ccc(C)c(Cl)c1.c17ccc(C)cc1 | [
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C[C@]15CCCCO1.c15ncc6cn1.C86.N78.C79=O.c19n[nH]c2c1CCC2 | [
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CC1CCC3CC1C.N3=c1cccn[nH]1 | [
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CC(C%13CC6N.O9%13.C9(=O)C%12=O.O%127.C7C(C)CC%11N.c1%11ccc(C#CCC5s1.O5%10.C%10%14.c1%14ccccc1.c16ccc(C#CCC4s1.O48.C83.c13ccccc1 | [
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Nc1ccc(S3(=O)=O)cc1F.N43.C45.c15sccc1Br | [
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CC(C)CCC3.C3(C)N=C4O.N14CCC(N=C5O)CC1.C15CCCCC1 | [
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OCC=3.C=3CC(CC2CCO.c12ccccc1 | [
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CCCCC5.C15CCC8CC1.C68=O.O67.c17ccc4cc1.c14ccc(F)cc1 | [
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CC3.c13ncc5s1.C75.N78C.C8C6=O.N64C.c14nccs1 | [
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CCC(C)C4=O.N43.c13c5nc2sccn12.c15ccc(F)cc1 | [
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CN4C.C4CN=C(O)c1cc2occc2n13.C35.c15ccc(Br)cc1 | [
389.07388898,
0.2777777777777778,
5,
1,
3,
6,
24,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
N#Cc1ccnc4n1.N14C(=O)OC[C@H]15.C65=O.N678.c18cccc(F)c1.[C@]17(C(O)=NC2CC(F)(F)C2)CCc2cccc(Cl)c21 | [
610.134315524,
0.3103448275862069,
10,
1,
6,
14,
43,
6,
0,
2,
1,
3,
2,
1,
3,
1,
1,
2
] |
CCCCCCCCCCCCCC3O.N32.C12(O)CCCCCC1 | [
341.32937961600004,
1,
3,
3,
1,
3,
24,
14,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
N=C(O)c1cc3ccc1Cl.N3C(O)=NC5.c15cccnc14.N14CCCCC1 | [
387.146202624,
0.3157894736842105,
7,
4,
3,
8,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS3.c13nnc5n14.C5CCN=C(O)CC6(C)C.c16ccccc1.C4C(C)C | [
388.229682644,
0.5714285714285714,
5,
1,
2,
6,
27,
10,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C1OC%10C[C@H]15.C7%10.N17CCN9C[C@H]1C(O)=NCC(F)(F)F.C96.c16ccc%11o1.c1%11cncnc1.C58.c18ccccc1 | [
557.2249891,
0.42857142857142855,
9,
1,
5,
12,
40,
9,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
CC5.O53.c13ccc4cc1.C4(=O)NN=C(O)c1ccc6c([N+](=O)[O-])c1.N6(C)C | [
372.14336973999997,
0.2222222222222222,
9,
2,
2,
9,
27,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C6.C16Cc2ccc3c(c2O1)N5CCCC34.C5.C4C(=O)O | [
275.152143532,
0.5625,
4,
1,
3,
4,
20,
2,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
CN43.C35.c15ccc2c(c1)OCO2.C4(=O)C#N | [
218.06914218,
0.2727272727272727,
5,
0,
2,
5,
16,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC5(C)C.O45.C43=O.O3N1CC2NCCC2(C)C1 | [
242.163042564,
0.9166666666666666,
5,
1,
2,
5,
17,
1,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC=6.C1=6CC2CC(=O)OC(C=4CCOCCC3CCCC(CC(C1)O2)O3.C=4C=7.C=7C=5.C=5(C)CC | [
472.3188745079999,
0.6896551724137931,
5,
0,
3,
5,
34,
4,
0,
0,
3,
3,
0,
0,
0,
0,
3,
3
] |
CCC4.C154C(=O)/C(=C2/Nc3ccccc3S(O)(O)N2)C(=O)c2ccccc21.C5 | [
398.13002818399997,
0.23809523809523808,
6,
4,
4,
7,
28,
2,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
[N-]=[N+]=NCC5.N15CCC4CC1.O43.c13ccc(Cl)c(Cl)c1 | [
314.070116492,
0.5384615384615384,
5,
0,
2,
7,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N#Cc1c3cncc1N(C=O)N=CO.c13ccc(N)cc1 | [
281.091274592,
0,
7,
3,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7N=C(O)C6.C16C(O)=NC3NC1C.S53.C54.c14cccc(Cl)c1.c17ccccc1 | [
431.143425752,
0.36363636363636365,
5,
3,
3,
7,
29,
7,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CO6.C67.c17nn4cc1I.C45.c15ccc2ncc(Cl)cc2c1 | [
412.979187716,
0.2,
4,
0,
3,
6,
21,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC2(C)C.O2C(O)=NC1CCCCC1.Oc1nccc(Cl)n1 | [
329.150619308,
0.6666666666666666,
6,
2,
2,
7,
22,
1,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC4.O42.c12ccccc13.C3CC(O)=Nc1ccccc1S5(=O)=O.N5(C)C | [
376.14567824799997,
0.3157894736842105,
6,
1,
2,
7,
26,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
N#Cc1cccc3c1.c13ccc4cc1Cl.C4N | [
242.061076032,
0.07142857142857142,
2,
2,
2,
3,
17,
2,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cccc4c1.C84.N689.C6(=O)CCC5.N15C(=O)c2ccccc2S1(=O)=O.[C@@H]9(C7C(O)=NC1CCCCC1.c17ccccc1 | [
601.2610423479999,
0.38235294117647056,
8,
1,
5,
9,
43,
11,
0,
1,
1,
2,
3,
0,
3,
1,
0,
1
] |
CC1CCCN6C1.C6C(C)N=C(O)C5.O53.c13cccc4c1.C4(C)C | [
332.246378264,
0.65,
4,
1,
2,
4,
24,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCC2.C12NCN5C1=O.C5C3.O34.C4(C)C | [
214.168127944,
0.9090909090909091,
4,
1,
1,
4,
15,
6,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cc1ccnc4n1.N54.S5(=O)(=O)c1ccc(N/N=C2/C=CC(=O)N=C2)cc1 | [
370.084809308,
0.0625,
9,
2,
3,
10,
26,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1c(F)c(F)c2[nH]cc5c2c1F.C5[C@@H](CS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O | [
517.062934716,
0.16,
5,
2,
4,
10,
35,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC1CCC2(CC1)COC25.C45=O.N43.c13ccc(F)cc1 | [
277.1478071,
0.5625,
3,
1,
3,
4,
20,
2,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
C4.C124CC=C[n+]3ccccc3C1Oc1ccccc12 | [
250.12264055209,
0.23529411764705882,
2,
0,
4,
2,
19,
0,
0,
0,
2,
2,
1,
1,
2,
0,
0,
0
] |
CCCC(O)=NCC4.c14c2n(c3ccccc13)Cc1ccccc1-2 | [
318.17321332399996,
0.2857142857142857,
3,
1,
4,
3,
24,
5,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CCC(C)C4=O.N14CCCC(C(O)=NC3C1.C13CCN(C)CC1 | [
323.257277296,
0.8888888888888888,
5,
1,
2,
5,
23,
5,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CCCCCN=C(O)C1CCCN4C1.C43.c13ccccc1C | [
302.23581357999996,
0.631578947368421,
3,
1,
2,
3,
22,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1c(N=C(O)C(N=C(O)C2CCN4CC2)C(C)C)cccc1C(=N)O.C4(C)C(O)=Nc1ccc(Cl)c(C(O)=NC(C)C)c1 | [
626.298346156,
0.46875,
11,
6,
3,
12,
44,
11,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CN=C(O)C1CCCN13.C3(=O)C2C.C12CCOCC1 | [
268.178692628,
0.8571428571428571,
5,
1,
2,
5,
19,
3,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CO%10.c1%10cc6cc%11c15.C46C(O)=NC1CCCCC1.N748.C7%12=O.c1%12ccco1.c18ccc9c(C)c1.n19cnnn1.O%11C.O5C | [
574.2539828080002,
0.36666666666666664,
12,
1,
5,
12,
42,
10,
0,
1,
0,
1,
2,
2,
4,
1,
0,
1
] |
CCCCCCCCCCCCCCCCCCCCCCC7.O47.C42=O.c12ccccc15.C65=O.O63.C3(CC)S(=O)(=O)[O-].[K+] | [
648.346206844,
0.7647058823529411,
7,
0,
1,
9,
43,
27,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC5.n15c(=O)c2sccc2n2c4nnc12.C4CC(O)=NC6.c16cccs1 | [
401.0980168480001,
0.3333333333333333,
7,
1,
4,
9,
27,
7,
0,
0,
0,
0,
0,
4,
4,
0,
0,
0
] |
CC4.C14CCCCC13.O32.c12cc(Cl)ccc1C(=N)NO | [
296.129155592,
0.5333333333333333,
4,
3,
2,
5,
20,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO6.c16ccccc17.O47.C4(=O)C3.N32.S2(=O)(=O)C5.c15ccc(Cl)cc1 | [
369.04377129200003,
0.1875,
6,
1,
2,
8,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3(C)C(O)=NCCC4.O32.c12ccc(F)cc1.n14ccnn1 | [
306.1492040680001,
0.4,
6,
1,
2,
7,
22,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
[N-]=[N+]=NC1=S=C(c2cc5ccn2)C=C1.c15nc6cc7n1.c17ccc(F)c(F)c1.C6(F)(F)F | [
460.0529563880001,
0.05,
6,
0,
4,
12,
32,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CCCCC6.N965.C5CCC.C9(=O)CCCCCC%10.O7%10.C78=O.[C@H]18[C@H]2CC[C@H]3C[C@@]4(CCC=C[C@H]%11O4)[NH+]=C(N[C@@]14CCC[C@@H](C)O4)N32.C%11C | [
657.4949476000901,
0.868421052631579,
9,
2,
5,
9,
47,
16,
0,
0,
5,
5,
0,
0,
0,
0,
3,
3
] |
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