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3.57k
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c1ccc8cc1.c18cc9nc2ccccc12.c19cccc6c1.c16cc7c2ccccc2n1.c17ccccc1 | [
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N#CC=4c1nn[nH]n1.C=4c1ccc3cc1.O53.C5C(O)=Nc1ccccn1 | [
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CCC=NCCCCCCCCC=1.C=1CCCCCCCC | [
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O=C1C3SC(=Nc2ccccc2)N16.C3C(O)=NC4.c14ccccc1.C65.C15CCCCC1 | [
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CO4.c14cc(C)ccc13.c13nc2cncc(Cl)c2[nH]1 | [
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CC3.n13c(=O)n4c2ccccc21.C4C(O)=NCCCC5=O.N5(C)C | [
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CN43.C4C2.N12CCNCC1.C3CS(=O)(=O)CCC(=N)O | [
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Cc1c5c(F)c(N)c2c(=O)c6cn4c12.c15cc2c(s1)CCCC2N.C6(=O)O.C14CC1 | [
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CCC7.[NH2+]73.C3C5.c15nc2cc6ccc2n14.O6C.C4CC(C)=O | [
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C=C1C=Cc2cc(C)c5cc2CC1C=4C.C65.O63.C3CCC.C=4c1ccccc1C | [
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Cc1c3cccc12.C3CN.C2(F)S.Cl | [
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CCN=C(O)[C@@H]1CCCN6C1.C6(=O)C3.S35.C54.c14noc(C)n1 | [
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CO9.c19cc(F)c4nc18.C4(C)(C)O.c18ccc%10cc1%12.C%10(F)(F)F.C3%12.N36%11.C6%14.c1%14cc%13cc5c1.C%13(F)(F)F.C5(F)(F)F.c1%11ncc2cn1.O72.C7CCC(=O)[O-].[Na+] | [
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Cc1ccc3cc1.C3(O)C(N)C4.N14CCCC1 | [
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CC4C.c14ocnc13.C63=O.O67.C75.[C@@H]15CC(=O)N8C1.c18ccccc1 | [
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OC(C4=Nc1cccc(C(O)=NC2CC2)c1.N43.c13ccccc1Br | [
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CN1CCC23c4c5ccc%11c4OC2C(O)C=CC3C1C5.O%10%11.C%10(=O)C9.c19ccccc17.N78.c18c(Cl)cccc1Cl | [
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CC3C2O.c13ccncc1.c12cc(Cl)ccc1I | [
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CC6.O62.C2C3.O53.C5(=O)C4.n14cc7ccc1=O.C7(F)(F)F | [
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CCC5(C6CC.N63.C34.C14Cc2cc(Cl)ccc2O1.S5C | [
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O=S1(=O)c2ccccc2-n2cc%10c3ccc4c8cn1c4c32.c1%10cc%11cc7c1.c1%11ccccc1.c17ccccc1.c18cc9cc%12c1.c19ccccc1.c1%12ccccc1 | [
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CO6.C65.c15cc(Cl)nc4n1.c14ccc3cc1.N3(C)C | [
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CO5.C5(=O)[C@H]2C(C)(C)C.N24.C4C3.n13c(C)csc1=O | [
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CCCC6.O6N=C(O)c1ncnc2c1ncn2%11.C%11C%10.O%10CP(=O)(OCO7OCO3.C78=O.O85.C5(C)C.C34=O.O49.C9(C)C | [
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CC4=O.c14cc2cccc3c2o1.O53.C5C(=O)O | [
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CCC7.C17CN5C[C@@H]%11O1.c15ncc(Cl)c6n1.N68.c18ccc2c(c1)cc%10c(=O)n2%12.O9%10.C9C(O)=NC.C%12(C)C.C%11C | [
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CC(C5C6.N5C(O)=NCC2.S23.C34.c14ccccc1C#N.N16CCCC1 | [
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CO%10.C%10C%11.O%116.c16ccc9c(F)c1.N19CCN7CC1.C7C%12.n1%12ncc2c1[nH]c(=N)n1nc8nc21.c18ccco1 | [
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Cc1cnn5c1.C5[C@@H]6C.N63.C34.c14cc(C)on1 | [
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CC(C)O.CC(C)O.Cc1ccc4cc13.N4/C=C1\C=C(Br)C=CC1=O.N3/C=C1\C=C(Br)C=CC1=O.[Ti] | [
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CC6=O.N16CCC[C@@H]1C(O)=[NH+]C5.[C@@H]15CCCN3C1.C34.c14ccccc1 | [
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CC1CCN6C1.C16C(F)CC2C(O)=NC(=O)N5C2C1C.C15CC1 | [
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CO8.c18ccc9cc14.C19(C)N=C(O)N6C1=O.C6C7=O.N75C.C15CCCCC1.O4C | [
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CN1CCC2CC1.C2C3.O3[C]=O | [
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C=CC5.O56.c16ccccc14.C24.N2C(=NC)N3.C37.c17cccc(C(O)=NC)c1 | [
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CCCCCC4.c14c9c5c%10c6c1C.C6CCCCC.C%10CCCCC.C75(CCCCCC)CCCCCC.O78.C18CCC3CC1.C3CCCCC.C9CCCCC | [
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CC=2.C=2(C)C3=O.O31.C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F | [
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Cc1nn(C)c3c1[N+](=O)[O-].C63=O.N16CCCCC15.C5CC4.c14ccccc1 | [
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CC4(C)C.c14ccc(C=3cc1.C=3(C#N)c1ccc5cc1.C5(=O)O | [
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CC8.O78.C7(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc5c6c1.O5C.O46.C4C | [
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CC(C)CCC(CO)(CN=C(O)O1CC(C)C.C1(C)(C)C | [
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C.CN4.C4CC7.O78.C8CC6.c16ccc(Cl)c(C(O)=NC5c1.C125CCCC(CCC1)C2 | [
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C[C@H]5N=C(O)C3.O63.C6(=O)C1=NN4C(=O)CC1.c14ccccc1.c15cccs1 | [
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Cc1cccc(C)c15.N15C(=O)CSC1=NC(O)=NCCCC8.c18ccc6cc1.c16ncn4n1.c14ccc7cc1.O7C(F)(F)F | [
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OC(CN=C(O)N1CCCCC4C1)=NC3.N14CCCC1.C13CC1 | [
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CO8.C86=O.c16ccc(/C=c2/s/c(=C(\C#N)C%10=O)n7c2=O)cc1.N1%10CCN5CC1.C59%11.c19ccccc1.c1%11ccccc1.c17ccc(F)cc1 | [
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CC3=O.N13CCCc2cc(S(=O)(=O)C[C@H](C)N)ccc21 | [
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Cc1nccn14.c14cc5ncn1.N15CCN(C(O)=Nc2ccc(F)cc2F)CC1 | [
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O=C63.O65.C54.c14ccccc1.N13Cc2ccccc2C[C@@H]1C(O)=NC1CCCCC1 | [
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CSC2=N.c12ccccc1 | [
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OC(C6=Nc1cccc(Br)c1.n16ncc2c7ncnc21.N17CCN5CC1.c15cccc[nH+]1 | [
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Cc1c4ncnc1NN.N14CCC3CC1.c13ccccc1 | [
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CC1=C2[C@@H](O)C(=O)[C@]3(C)C(O)CC4OC[C@@]4(O)[C@H]3[C@H]5[C@](O)(C[C@@H]16C2(C)C.O85.C87=O.c17ccccc1.O96.C9(=O)[C@H](O)[C@H]%10N=C(O)c1ccccc1.c1%10ccccc1 | [
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CC2=O.[C@H]12CCCCN(S(N)(=O)=O)C1 | [
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14,
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0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC7.n17c(=O)sc2cc(N=C(O)CCC8ccc21.N856.c16ccc2c(c1)OCCO2.S5(C)(=O)=O | [
491.11847751999994,
0.36363636363636365,
9,
1,
4,
11,
33,
8,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccc(C=6c7c1.C=6C8=O.O84.C4C9=O.N19CCN%11CC1.C%11%10.c1%10ccccc1F.O7C | [
442.190400184,
0.3333333333333333,
7,
0,
3,
8,
32,
8,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC8.O89.c19ccc7cc1.n17c%10nc2sc3c(c2c1=O)CCN5C3.S6%10.C6C(O)=Nc1cccc(Cl)c1.C5C | [
554.121310404,
0.2962962962962963,
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1,
5,
10,
37,
8,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
CO7.c17ccc5cc1.N15C[C@H](C(O)=Nc2ccc4cc26CC1=O.O4C.C6(=O)O | [
384.13213635999995,
0.25,
8,
2,
3,
8,
28,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC13CN4CCO1.c13ccccc1.C4CC(O)=NC(=N)O | [
291.158291532,
0.4666666666666667,
6,
3,
2,
6,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CN6C.c16nc5cc2ncn(C)c(=O)c12.c15ccc4cc1.N14CCOCC1 | [
365.18517497600004,
0.35,
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0,
4,
7,
27,
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0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ccccc14.c14nc5no1.c15ccccc13.O63.C6C(O)=Nc1cccc(Cl)c1 | [
419.103669116,
0.08695652173913043,
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4,
7,
30,
6,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
O=C3O.C13=C2N=C=CC=[N+]2CC=C1 | [
175.05020388409,
0.1111111111111111,
4,
1,
2,
4,
13,
1,
0,
0,
2,
2,
0,
0,
0,
0,
0,
0
] |
CO5.C5C[C@H](C)N=C(O)N1CCCC[C@@H]13.C3C4.c14ccc6c2c1.O6C.O2C | [
378.25185756799993,
0.6666666666666666,
6,
1,
2,
6,
27,
9,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC1(C)OCc2cc%11ccc2O1.[C@@H]%11(O)C8.N8%12.C%12CCCCC9.O9%10.C%10C5.O56.C6%13.c1%13cccc7c1.N7C(O)=Nc1ccccc1 | [
591.33083616,
0.4411764705882353,
9,
4,
4,
9,
43,
17,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CN42.C4(=O)C=3.C=3c1ccc(Br)s1.C12CCCCCC1 | [
341.04489736,
0.5333333333333333,
2,
0,
2,
4,
19,
3,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
O=C6C2.O52.C5(=O)C=4.C=4c1cccc([N+](=O)[O-])c1.N63.c13ccc(Cl)cc1 | [
360.051299196,
0.058823529411764705,
7,
1,
2,
8,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.c16nc2ccc4cn2c1C.C74=O.N78.c18ccc5cc1.C5(N)=O | [
322.142975816,
0.16666666666666666,
6,
3,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.c18cccc7c1%10.c17nc6c(C)o1.C56.N15CCC(C(O)=NC9CC1.c19ccc%11cc1.C%11(F)(F)F.O%10C | [
517.2188411,
0.4074074074074074,
7,
1,
4,
10,
37,
8,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
O=C6C7.S75.c15nncn14.c14ccccc1.N63.c13ccc2c(c1)CCC2 | [
350.120132196,
0.21052631578947367,
5,
1,
4,
6,
25,
5,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
C3.C13=NN=C2C=C(N)C=C[C@H]12 | [
147.079647288,
0.25,
3,
2,
2,
3,
11,
0,
0,
1,
1,
2,
0,
0,
0,
0,
0,
0
] |
C5.c15ccc6c2c1c1c(n24CNC3C1.C6.C4.C3 | [
228.16264864,
0.4666666666666667,
2,
1,
3,
2,
17,
0,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Clc1ccc2[nH]cc9c2c1.C9%106.c1%10ccc8cc1.c18nnc7o1.c17ccccn1.c16c[nH]c2ccc(Cl)cc12 | [
535.096665588,
0.03333333333333333,
6,
2,
7,
8,
38,
5,
0,
0,
0,
0,
3,
4,
7,
0,
0,
0
] |
CC1=CC=CC2=N[C@H]5[C@H](Br)N12.C75.S76.c16nc2ccccc2[nH]1 | [
374.02007958,
0.25,
4,
1,
4,
6,
22,
3,
0,
0,
2,
2,
1,
1,
2,
0,
0,
0
] |
NC4CC(=O)O.c14cccc3c1.c13cc[nH]c1 | [
230.105527688,
0.15384615384615385,
4,
4,
2,
4,
17,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C1CC2COC4CN2C1.C54.N5C1=NCCN1 | [
224.16371125999999,
0.9090909090909091,
5,
2,
3,
5,
16,
2,
0,
0,
3,
3,
0,
0,
0,
0,
2,
2
] |
CCC(C)C(N=C(O)C(N)CC(C)C)C(O)=NC(C(O)=NC(CC1C(=O)O)C(C)O.S1C | [
476.2668559999999,
0.8095238095238095,
10,
7,
0,
11,
32,
15,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCCCCCCCCCCCCC5=O.N54C.c14ccc3cc1.N23C.C2(=O)CCCCCCCCCCCCC | [
556.496779288,
0.7777777777777778,
4,
0,
1,
4,
40,
26,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=c1ccccn16.C6CCC3.[NH2+]34.C45.c15ccc8cc1.O78.C79.c19ncon1 | [
355.17646701609004,
0.3157894736842105,
7,
2,
3,
7,
26,
10,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCN=C(N2N3.C24.c14ccc5c6c1.O5C.O6C.C3C(C)(C)C(=N)O.I | [
464.128438788,
0.5294117647058824,
7,
4,
1,
8,
25,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.c15ccc(Cl)cc13.C23.N12C(=O)C(=O)N4C1=O.C4(C)C | [
310.07203463999997,
0.35714285714285715,
6,
0,
2,
7,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N#[N+]N=[O+]3.C32P([O-])CO.c12cc(Cl)c(O)c(O)c1Cl | [
325.94948873409,
0.25,
8,
3,
1,
11,
19,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC5C.O53.C13CCC(N=C(O)C(C)CC4CC1.c14ccccc1F | [
335.22605742,
0.65,
3,
1,
2,
4,
24,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC1C4CCCC1N.C54=O.N523.C2CCO.C13CCC1 | [
268.215078136,
0.9333333333333333,
4,
3,
2,
4,
19,
5,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
Cc1nc2cc(F)c(C3=CCSCC3)cc2c(=N[C@@H]5C)[nH]1.c15cc4cc([N+](=O)[O-])c1.C4(F)(F)F | [
492.12430975999996,
0.30434782608695654,
6,
1,
4,
11,
34,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
O=C(O)C1=CC[C@H]3NC1.c13ccccc1Cl | [
237.055656304,
0.25,
3,
2,
2,
4,
16,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC5CN=C(O)N3C.C34.C14CCCC1O.N15CCc2ccccc21 | [
331.225977168,
0.631578947368421,
5,
2,
3,
5,
24,
5,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
OC(=NC4c1ccccc15.c14nnc(S)n13.C13CC1.O52.c12cccc(Br)c1 | [
444.025558884,
0.21052631578947367,
6,
1,
4,
8,
27,
6,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
CC1(N=C(O)N4CCOCC1.c14ccc2c(c1)Cc1ccccc1-2 | [
322.16812794399993,
0.35,
4,
2,
4,
4,
24,
2,
0,
1,
1,
2,
2,
0,
2,
0,
1,
1
] |
CC4.n14c5nc2ccccc21.C5CC7.N67.C63=O.c13ccc(Br)cc1 | [
385.07897436,
0.2631578947368421,
4,
1,
3,
5,
24,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C7.C127C3CC4C5C6CCC3C1C1C3C5C4C3C1C2C6 | [
252.187800768,
1,
0,
0,
12,
0,
19,
0,
0,
12,
0,
12,
0,
0,
0,
12,
0,
12
] |
O=C3O.C13CCC(C(O)=NCC5N16.c15ccoc1.C64.c14ccccc1 | [
342.157957184,
0.3684210526315789,
6,
2,
3,
6,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN6C.C63.c13nc4c5s1.C14CC1.C5C#N | [
221.09866848,
0.6363636363636364,
3,
0,
2,
4,
15,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC(C3CO.N32.C12CCC(O)CC1.CCC(C)=O | [
259.214743788,
0.9285714285714286,
4,
3,
1,
4,
18,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
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