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3.57k
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CC1(C)CCC3(O)CC1.C3N=c1[nH]cnc(=N)[nH]1 | [
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N=C(O)C(C2CN=C(O)CC3.c13ccco1.c12ccc(F)cc1 | [
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CN7C.S7(=O)(=O)c1cccc2nc8[nH]c12.c18nnn5c16.c15ccc(F)cc1.C16CC1 | [
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CC6C4=O.N47.c17ccnn13.C3(C)C.N16CCCC15.C25.n12cncn1 | [
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CO4.c14ccc(C(O)=NCC3C)cc1S6(=O)=O.c13ccccc1.N56.C5(C)(C)C | [
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CC(C)C3.O53.C58=O.N849.C74=O.O76.C6C(C)C.c19onc2c1CCC2 | [
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Cc1ccc5cc1.S5(=O)(=O)N1C(=O)C4=C(C#C6C1=O.c16ccccc1.c14ccc(Cl)cc1 | [
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CC3.O43.C45=O.C15C=Nc2c(C)ccc(F)c2C1=O | [
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[N-]=[N+]=N3.c13ncc2cn[nH]c2n1 | [
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CO4.c14cccc2c15.O2C.C5(=O)[PH](=O)CCCCCC3.C13CCCC1 | [
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CO4.c14ccc3c(N=C(O)NNc2ccccc25c1.O3C.C5(F)(F)F | [
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CO9.c19ccc7cc1.c17cc(=O)oc2cc%10c(Cl)cc12.O8%10.C85.c15cccc6c1.O6C | [
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c1cnc4c3n1.c14nn[nH]n1.c13nn[nH]n1 | [
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CCC9.C19CCC6O1.C16CCC(C2CCC5CC2)CC1.c15ccc8c(F)c1F.O78.C7C | [
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C=C1N=C(S)NC6C19.c16cccc8c1.O78.C74.c14ccccc1.C95=O.c15ccccc1 | [
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Cc1oc3nc14.c13ccccc1.C4C5=O.N57C.C17CCN6CC1.C6(C)C | [
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CN4.C45.c15nncn12.C2C3.c13ccc(Cl)cc1 | [
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C=CC%12.n1%12c6nnc19.S56.C5C%10=O.N%103.c13ccc7cc1.C87=O.O8%11.C%11C.C19CC14.c14ccccc1 | [
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CCC3.N32C1=NCSN1.S2(C)(=O)=O | [
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CCCCCCCCCCCCCC3.n13cc[n+](C)c16.C46=O.O45.C15CC(C)CCC12.C2(C)C.F[B-](F)(F)F | [
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Cc1ccc7c(C)c1.N17C(=O)C=5C(O)=NC1=S.C=5c1ccc6o1.N16CCCC1 | [
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O=C5C4.N14CCN3CC1.c13nccs1.c15ccc(Br)cc1 | [
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CS(=O)CC3.c13nc2ccc4cc2s1.O4C(F)(F)F | [
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CO9.c19cc(Cl)c6cc15.c16nc8[nH]c2ncc(N)c1-2.O78.C7C4.N14CC[C@H](F)C1.O5C | [
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CO4.[C@@H]14C[C@@H]5N6C1.c15nncn1C.C6(=O)C7.C17CCC2CC12 | [
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CCC6.n16c3nnc12.S53.C5C(O)=NCC4.O4C.c12ccncc1 | [
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CC(CO)N=C(O)N3.c13ccccc12.N12CCCC1=O | [
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CC3(C)C.O43.C4(=O)C5.[C@]15(O)C[C@H]2CC[C@@H]1C=C2c1ccccc1 | [
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CC(C)C3.C13COCCN14.C4(=O)C5.c15nc2ncccn2n1 | [
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Cc1ccc(C=4cc1.C=4C5=O.N15CCc2sccc2C1 | [
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Cc1cncc4c1.C4N=C(O)N1CCC[C@@H]13.[C@H]13CCCC[C@@H]1O | [
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CC3(C)CN=C(O)O5.C5(C)(C)C.N36.C6C4O.c14ccc(O)c2nc(O)ccc12 | [
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CCN=C(N4N1CCc2ccccc21.C46.c16cccc3c1.C53.n15cncn1 | [
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O=C43.c14ccco1.[C@H]13C(=O)c2ccccc2O[C@@]12COC(CCl)=CC2=O | [
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CCCC(O)=NC1CCCN3C1.C3CC(O)=Nc1cccc4c1.O4C | [
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CC%10C.c1%10ccc6cc1.c16c(C#N)c7nc(N)c1C#N.S87.C8C9=O.C129CC3CC(CC(C3)C1)C2 | [
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4
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CO6.c16ccc([C@@H]2CC(O)=Nc3c7csc32)cc15.c17ccc(F)cc1.O5C | [
383.099142656,
0.19047619047619047,
4,
1,
4,
6,
27,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cc1cccc2c1N.C2(O)=NS(C)(=O)=O | [
228.056863244,
0.2222222222222222,
5,
3,
1,
6,
15,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1nnnn14.c14ccc7cc1.N57.C56=O.N6(C)[C@H]1CCCc2ccccc21 | [
362.18550932399995,
0.3,
7,
1,
4,
7,
27,
3,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
CC2.n12nccc15.C45CCC3.c13ccccc1.N4C | [
257.189197736,
0.4375,
3,
1,
2,
3,
19,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c(F)cccc1N=C(O)CCC4.c14nnc3o1.c13ccccc1 | [
339.13830503599996,
0.21052631578947367,
5,
1,
3,
6,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CS2.C2[C@H](C)C(O)=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 | [
318.034413548,
0.36363636363636365,
7,
1,
1,
9,
20,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN%11.c1%11cc2[nH]c7cc2cc1O.C76=O.c16cnn8c1N.c18ccc9cc1C.O9%10.c1%10ccccc1F | [
471.170667784,
0.07692307692307693,
8,
5,
5,
9,
35,
6,
0,
0,
0,
0,
3,
2,
5,
0,
0,
0
] |
CC5.O5O3.C3C=6C#N.C=6C=4.C=4c1cc2ccccc2c2c1OC1(C=N2)N(C)c2ccccc2C1(C)C | [
479.2208917880001,
0.26666666666666666,
6,
0,
5,
6,
36,
6,
0,
0,
2,
2,
3,
0,
3,
0,
0,
0
] |
CC[C@H](C)N=C(O)[C@H](C)N=C(O)N1CCC[C@@H]12.c12cccs1 | [
323.16674804,
0.625,
5,
2,
2,
6,
22,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO6.C69.c19cc(=O)c(O)c5o1.c15nc4[nH]c17.c14cccnc1O.c17ccc8cc1.O8C | [
421.127385328,
0.13636363636363635,
9,
3,
4,
9,
31,
6,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CN4.c14ccc6cc1.C56=O.N15CCC2(CCCCC2)CC1 | [
286.20451345199996,
0.6111111111111112,
3,
1,
3,
3,
21,
2,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
C=C(C)C3.N3C(=N)N2.C2C4.N14CCOCC1C.I | [
368.10730942,
0.75,
5,
3,
1,
6,
18,
5,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cc1ccc(N=C(O)C8cc1F.O68.C65=O.[C@H]15CCCN7C1.C74=O.c14ccc(F)cc1 | [
416.154763624,
0.3181818181818182,
6,
1,
3,
8,
30,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC%17.N%15%17C.C%15(=O)C8.[C@]1%108CC[C@@]%14%13N%16C1.N%10(C=N)C(=N)O.C9%14.O97.[C@H]74C.c14cc5cc3c1.C5(F)(F)F.C3(F)(F)F.c1%13ccccc1.C%11%16=O.O%11%12.C%126.c16ccccc1 | [
749.301188732,
0.40540540540540543,
10,
3,
4,
16,
53,
12,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
CC1CCCN5C1.C5(C)CN=C(O)N3.c13ccnn16.C64.c14ccccn1 | [
356.232459516,
0.5263157894736842,
7,
2,
3,
7,
26,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO5.C5C7.O78.c18cccc6c1.C6N=C(O)C4.N43C.C39C.c19ccccc1Cl | [
390.17102040400005,
0.38095238095238093,
5,
1,
2,
6,
27,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN48.c18cc%13cc7c1.C%13(=O)C[C@@H](C%10[C@H](O)C%12.c1%10ccccc1.N%126.C65.c15cccc%11c1.O%11C(F)(F)F.C97=O.N19CCCC13.c13cccs1.S4(C)(=O)=O | [
743.2310626600001,
0.35135135135135137,
9,
2,
5,
14,
51,
15,
0,
0,
1,
1,
3,
1,
4,
0,
1,
1
] |
CN1CCC4CC1=O.C43=O.c13ccccc1 | [
217.11027872,
0.38461538461538464,
3,
0,
2,
3,
16,
2,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC(=O)C=%10C.C=%10c1ccc2nc7n(C)c2c1.C17(N=C(O)c2ccc3c%14c%13n(C)c3c2)CCC1.C1%14CCCCC1.c1%13ccc(F)cn1.CC(=O)C=%12.C=%12c1ccc2nc%11n(C)c2c1.C1%11(N=C(O)c2ccc3c9c8n(C)c3c2)CC1.C19CCCCC1.c18ccc(F)cn1 | [
1206.6019073520001,
0.35135135135135137,
14,
2,
14,
16,
90,
14,
0,
4,
0,
4,
4,
6,
10,
4,
0,
4
] |
O=C5C6=O.N57.C73.c13nc2ccccc2s1.N64.c14cccc2ccccc12 | [
361.08849772,
0.05,
5,
2,
4,
6,
26,
3,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
Cn1ccnc14.C34.N32.C2C(F)(F)F | [
193.08268198,
0.5714285714285714,
3,
1,
1,
6,
13,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Cn1cnnc15.c15cncc(N=C(O)c2cccc3c4c([nH]c23)CCCC4)c1 | [
372.16985926,
0.23809523809523808,
7,
2,
5,
7,
28,
3,
0,
1,
0,
1,
1,
3,
4,
0,
0,
0
] |
Cc1ccc(S8(=O)=O)cc1.N78.C74.c14ccc(/C=N/NC(=O)C6=O)o1.N65.c15cc(Cl)cc(Cl)c1 | [
508.03749603599994,
0.09523809523809523,
9,
3,
3,
12,
33,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC14CCCS1.C43=O.C13CCCC(S(C)(=O)=O)C1 | [
290.101036564,
0.9230769230769231,
3,
0,
2,
5,
18,
3,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
O=[N+]([O-])c1ccc(Cl)c(C(O)=Nc2nc4cs2)c1.c14cccnc1 | [
360.0083888280001,
0,
7,
1,
3,
9,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.c13ccccc14.N24.c12ncccc1C(O)=NCCC(C)N.Cl.Cl | [
386.127631368,
0.29411764705882354,
6,
4,
2,
8,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C#CC3.O32.c12ccccc1N=C(O)CC4C=C.c14ccccc1 | [
305.14157884800005,
0.15,
3,
1,
2,
3,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc4cc1.C4N=C(O)c1ccc2c(c1)C(C)(C)CCC2(C)C | [
335.224914548,
0.43478260869565216,
2,
1,
3,
2,
25,
3,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
CC2.O2[N+](C)(O1O3.C1C.C3C.[OH-] | [
181.131408088,
1,
5,
1,
0,
5,
12,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1ccc4cc16.C4(F)(F)F.N56.C57=O.c17ccc3cc1.c13ccccc1S(N)(=O)=O.Cc1ccc2cc[nH]c(=N)c2c1 | [
592.175596384,
0.0967741935483871,
7,
5,
5,
11,
42,
4,
0,
0,
0,
0,
4,
1,
5,
0,
0,
0
] |
CC(C)(O)C(O)=NCC5.N15CCC3CC1.C3N=C(O)c1cc6cc4c1.C6(F)(F)F.C4(F)(F)F | [
483.195661044,
0.6190476190476191,
6,
3,
2,
12,
33,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCC%13(C)C.O8%13.C8%11=O.O%114.c14ccc%12cc12.C%12[C@](N)(CC7C)C6=O.O57.C5(=O)CCC(C)C.O6C.O32.C39=O.O9%10.C%10(C)(C)CC | [
595.3356467679998,
0.6774193548387096,
11,
2,
1,
11,
42,
15,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCN=C(N4N5.C43.c13cccc(Cl)c1.C52.c12cccc(S6(=O)=O)c1.N6C | [
394.123024656,
0.2777777777777778,
6,
3,
2,
8,
26,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cn1c4nnc15.S47.[C@@H]17CCN6C1=O.c16ccccc1Cl.C15CC1 | [
348.08115984400007,
0.4375,
5,
0,
4,
7,
23,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
Cn1cnc(S7(=O)=O)c1.N17C[C@H]4[C@H]2OCCC[C@H]21.O64.C65.C15CC1 | [
341.140927216,
0.8,
7,
0,
4,
8,
23,
5,
0,
1,
2,
3,
0,
1,
1,
1,
2,
3
] |
C[C@H]3C5=O.N15CC(O)=Nc2ccccc21.N364.c14ccccc1.S6(C)(=O)=O | [
373.10962708799997,
0.2222222222222222,
7,
1,
3,
8,
26,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC3CCO.N3C(O)=NCC4.C14CCN2CC1.C2C | [
285.241627232,
0.9333333333333333,
5,
3,
1,
5,
20,
8,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
C=C(N)C3=O.N13CC(CCl)c2c1cc(O)c1ccccc21 | [
302.0822054,
0.1875,
4,
3,
3,
5,
21,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC5.N567.C6C.C7C4.N14C(=O)c2ccccc2C1=Nc1ccc3cc1.C3(F)(F)F | [
389.171496984,
0.3333333333333333,
4,
0,
3,
7,
28,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC(C)(C)C4.N546.C6C(F)(F)F.C5(=O)CCN=C(O)C12CC3CC(CC(C3)C1)C2 | [
402.249412956,
0.9047619047619048,
4,
1,
4,
7,
28,
6,
0,
4,
0,
4,
0,
0,
0,
4,
0,
4
] |
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