input
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3.57k
| mc_labels
sequence |
|---|---|
Cc1nn4c2nc3ccc(F)cc3cc12.c14ccccc1 | [
277.101525604,
0.058823529411764705,
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21,
1,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CN7C.C7C8.N584.C46.c16ccc(C#N)cc1.C53=O.c13nc2ccccc2s1 | [
364.13578226000004,
0.25,
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0,
3,
6,
26,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
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C[C@@H]1CN6C[C@H](C)O1.C64=O.C147CCC1.C75.c15cccc(F)c1 | [
305.17910722799996,
0.6111111111111112,
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0,
3,
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22,
3,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC1CC(O)=Nc2cc(S4(=O)=O)ccc2S1.N54.C5C6.c16ccccc1 | [
376.09153449999997,
0.2777777777777778,
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3,
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25,
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0,
1,
1,
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0,
2,
0,
0,
0
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CO4.C4C2.O25.c15ccccc13.c13cc(Cl)ccc1C=O | [
290.07097202,
0.1875,
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0,
2,
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20,
6,
0,
0,
0,
0,
2,
0,
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0,
0,
0
] |
CCCCC2C.O42.C45=O.c15ccc3s1.C3(N)=O | [
255.092914404,
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17,
6,
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0,
0,
0,
0,
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CCCCCC=%11.C=%11CC=5.C=5CC=8.C=8CC=3.C=3CCCCCCCC6=O.O6%10.C%10[C@@H]7C4.O4P(=O)(O)O2.C2CN.O97.C9(=O)CCCCC=1.C=1CCCCCCCCCCC | [
821.5934552779999,
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57,
42,
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C[C@H]1CCCN5C1.C56.c16csc(N=C(O)C4n1.n14ccccc1=O | [
346.14634694399996,
0.47058823529411764,
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24,
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1,
0,
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2,
0,
1,
1
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O=C5C6.N67.C74.C14CC1.N15CCn2c3nnc2C1.c13ccccc1 | [
311.174610292,
0.47058823529411764,
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6,
23,
5,
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1,
1,
2,
1,
1,
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1,
0,
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Cc1ccc(C)c5c1.N15C[C@@H]8CC1=O.C68=O.O67.C7C(O)=Nc1cccc2ccccc12 | [
416.173607248,
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31,
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1,
3,
0,
3,
0,
1,
1
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C[C@@H](N=C(O)CCC(O)=NC2C(=O)O.c12ccco1 | [
268.10592161200003,
0.4166666666666667,
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19,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
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CC1=C(C)C(N=[N+]=[N-])c2c(C)ccc3c21.C43.O4[Si](C)(C)C | [
301.16103888600003,
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21,
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0,
1,
0,
1,
1,
0,
1,
0,
0,
0
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Cc1ccc6cc1.C126OC15C1(c3ccccc3-c3ccccc31)[Ge](c1c(C)cc(C)cc1C)(c1c(C)cc(C)cc1C)O2.c15ccc(C)cc1 | [
714.255308448,
0.23404255319148937,
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0,
9,
3,
50,
4,
0,
1,
2,
3,
6,
0,
6,
0,
2,
2
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Cc1c4cccc1C(=N)O.c14cnc2ccc(=NC3CCOCC3)[nH]n12 | [
351.16952491200004,
0.3157894736842105,
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7,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ccc5c(C)c1.n15c4nc2ccccc2c1=O.S74.[C@H]78C6=O.N6(C)C.c18ccccc1 | [
443.16674804,
0.19230769230769232,
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0,
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6,
32,
5,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
NC43.c14cccc2cnccc12.c13csc2ccccc12 | [
290.08776944799996,
0.05555555555555555,
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2,
4,
3,
21,
2,
0,
0,
0,
0,
2,
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4,
0,
0,
0
] |
C[C@H](O)[C@H]2O.[C@H]2(O)[C@@H]1O.C1(=O)CCC3.C3CCN | [
263.17327290000003,
0.9166666666666666,
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6,
18,
10,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CP1(=O)O.O1Br | [
173.90814271800002,
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3,
1,
0,
5,
6,
1,
0,
0,
0,
0,
0,
0,
0,
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0,
0
] |
CC7.N73.C324.c14cccc6c1.O56.C5C.C12CCC(C)C1 | [
261.209264484,
0.6470588235294118,
2,
1,
2,
2,
19,
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0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO5.c15cccc3c16.C3N=C(O)c1cc4ccc1O.N74.S7(C)(=O)=O.O6C | [
380.1042073599999,
0.23529411764705882,
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26,
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0,
0,
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2,
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2,
0,
0,
0
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O=S1(=O)CCC[C@@H]16.C46.N45.[C@H]52C3.C13CCC1.c12ccccc1 | [
307.16060004,
0.6470588235294118,
3,
1,
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21,
6,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
O=C58.N57.C73.c13ccccc19.n19cccn1.c18ccc6cc1.C46.n14ccnc1 | [
357.15896022800007,
0.09523809523809523,
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6,
27,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
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N#CC4.C143CC1.c13ccc(Br)cn1 | [
235.994910388,
0.4,
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0,
2,
3,
13,
2,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC4.O46.C65.c15nc2cc(=NCC7[nH]1.N2C.O73.C3C(F)F | [
290.15543232,
0.6666666666666666,
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20,
9,
0,
0,
0,
0,
0,
1,
1,
0,
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0
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O=C([O-])CCC3.N13C(=O)C(=O)C=4[C@H]15.C=4(O)c1ccc([N+](=O)[O-])cc1.c15ccc([N+](=O)[O-])cc1 | [
454.08920267190996,
0.19047619047619047,
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1,
3,
12,
33,
8,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
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CO8.C8%10=O.O%105.C15CCCN1%11.C%11%12=O.c1%12ccccc17.c17ccc2[nH]c(=N)nc9c2c1.C69=O.N16Cc2ccccc2C1 | [
537.2012189640001,
0.23333333333333334,
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2,
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40,
4,
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0,
2,
2,
3,
1,
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0,
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1
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CO9.c19ccc6cc1.c16nn7cc14.C7%11.c1%11ccccc1.C84=O.N8%10.c1%10ccc5c(C)c1.N15CCN(C)CC1 | [
495.2634252960001,
0.26666666666666666,
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1,
3,
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0,
1,
1
] |
C[C@H]2C5.N15CCCCC1.O42.C4(=O)C=3.C=3c1ccccc1 | [
273.172878976,
0.47058823529411764,
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20,
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0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO4.c14cccc5c1.C5(C)CC(O)=Nc1ccccc13.N13CCCC1 | [
338.199428072,
0.38095238095238093,
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1,
2,
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1,
1
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CN56.C5C=7.C=7C#CC(C)(C)C.C64.c14cccc3c1.c13ccccc1 | [
317.214349864,
0.30434782608695654,
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24,
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2,
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0
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Cc1ccccc13.c13nnc4o1.[C@H]14CCCCN1 | [
243.137162164,
0.42857142857142855,
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2,
0,
1,
1
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CC4.N14C[C@H]2CN5C[C@H](C1)O2.C5(=O)C6.c16cccc(F)c1 | [
292.158706132,
0.5625,
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2,
2,
1,
0,
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0,
2,
2
] |
CC(C)(CC3N=C(O)N4.c13ccccc1.c14ccc2c(c1)CCCC(=O)N2 | [
365.210327104,
0.36363636363636365,
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27,
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0,
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1,
2,
0,
2,
0,
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0
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NCCN=C(O)C1CN3CCN14.S3(=O)(=O)c1ccc(Cl)c(Cl)c1.C45=O.C15CCCO1 | [
478.08444622799993,
0.5555555555555556,
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30,
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2,
2,
1,
0,
1,
0,
2,
2
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CC2=N3.N3=C(O)C(N)=O.c12ccc(Br)s1 | [
288.952059596,
0.125,
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15,
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0,
0,
0,
0,
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0,
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CC6.N645.C4C.S5(=O)(=O)c1cccc([NH+]=C(O)C7c1.N17CCC2CCCCC2C1 | [
408.23153936808995,
0.6666666666666666,
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28,
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2,
1,
0,
1,
1,
1,
2
] |
N#Cc1ccccc1S2(=O)=O.N32.C34.c14ccc(F)c(Br)c1 | [
367.96303888000006,
0.07142857142857142,
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0,
0,
0,
2,
0,
2,
0,
0,
0
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CO3.C3(=O)CCC2.N12CC(C)OCC1(C)C | [
229.167793596,
0.9166666666666666,
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16,
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1,
1,
0,
0,
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0,
1,
1
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Cc1cccc6c1C.N86.c18ncnc2scc9c12.c19ccc7cc1.c17ccccc1 | [
407.145618672,
0.07692307692307693,
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30,
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0,
0,
3,
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5,
0,
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0
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CN4.C14CSCC15.C35.C13Cc2cc(C)ccc2O1 | [
263.134385292,
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3,
18,
3,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
O=C6O.c16ccc3s1.C43.N45.C15CCCCCCC1 | [
267.129299912,
0.6428571428571429,
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2,
4,
18,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
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C[NH+]=C(S)N1CCN5CC1.C5CN=C[C@@H]1C(=O)N4C(=S)N=C1O.c14ccc(C)cc1 | [
447.16314252409,
0.45,
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2,
3,
10,
30,
5,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CO9.c19cccc6c1.N76.C7(=O)C8=O.N18CCC5CC1.c15c[nH]c2ccccc12 | [
377.173941596,
0.2727272727272727,
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6,
28,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
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ISC#C2.c12ccccc1 | [
259.91566916,
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10,
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0,
0,
0,
1,
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1,
0,
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Cc1ccc6cc1.c16cc(C(O)=NC4c2cnn5c2n1.c14ccco1.C5(C)C | [
374.17427594400004,
0.22727272727272727,
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28,
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0,
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0,
0,
1,
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0,
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0
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CC5.c15oc8cc14.C68=O.N16CCC2(CCCN=C2O)C1.C74.N17CCCC1 | [
359.2208917880001,
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3,
3,
0,
1,
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2,
2
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C[C@@]14Cc2ccc(Br)cc2[C@@H]1c1ccccc1.c14nc2ccccc2s1 | [
419.034332676,
0.17391304347826086,
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1,
0,
1,
3,
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0,
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CC.CC(C)C3.C13CCC2(CC1)OCC7O2.C7C5.N56C.C64.C14OCCO1 | [
371.30355879199993,
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5,
0,
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26,
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0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
CCCC(O)=Nc1cccc(N=C(O)C3c1C.c13ccc(N)cc1.Cl | [
361.15570468799996,
0.2631578947368421,
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4,
2,
6,
25,
6,
0,
0,
0,
0,
2,
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2,
0,
0,
0
] |
O=[N+]([O-])c1ccc(C=4cc1.C=4/C=N/N=C(O)[C@@H]1COc2ccccc2O1 | [
353.10117058000003,
0.1111111111111111,
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26,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC5N.C15CCN4C1.C4C3.C13CCCCN1C | [
239.23614792799998,
1,
3,
2,
2,
3,
17,
4,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
Cc1nn3c(C)c15.C34.c14ccccc1Cl.C5(=O)C6C#N.c16ccccn1 | [
364.1090888440001,
0.2,
5,
0,
3,
6,
26,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=[N+]([O-])c1cccc(N=C(O)C5c1.S54.c14nnc6n17.C6S(=O)(=O)c1ccccc1.c17ccccc1 | [
509.082760708,
0.08695652173913043,
10,
1,
4,
12,
35,
9,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
NNCC2.c12ccccc1.O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Na+].[Na+].[Na+].[Na+] | [
412.030738464,
0.25,
14,
3,
1,
18,
26,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@H]1CCCN(C(O)=Nc2cnn4c2)CC1.c14ncc(Cl)cc1Cl | [
367.096665588,
0.4375,
6,
1,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CCCC3=O.O32.C12CCN(C)C1O | [
187.120843404,
0.8888888888888888,
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1,
1,
4,
13,
3,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC3C.[C@@H]3(C)N=C2O.C124CCCC1.S4(C)(=O)=O | [
261.139864596,
0.9166666666666666,
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1,
1,
5,
17,
4,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC6.O68.c18ccc5cc1.O75.[C@@H]7(C)C(O)=NN=C(O)C4.c14coc2cc(C)ccc12 | [
396.16852186799997,
0.2727272727272727,
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2,
3,
7,
29,
8,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC=2c1cccc(F)c1.C=2C(O)=Nc1ccc(Cl)c(S(N)(=O)=O)c1 | [
368.039769208,
0.0625,
5,
3,
2,
8,
24,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1(C)[C@H]8CC[C@@]2(C)C3=C([C@@H](O)C[C@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@]%13(C)C[C@@H]2[C@]1(C)CC3.C%12%13.O9%12.C97=O.c17ccccc1.O%118.C%11%10=O.c1%10ccc(N)cc1 | [
681.4393239879998,
0.6363636363636364,
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7,
6,
50,
5,
0,
5,
0,
5,
2,
0,
2,
3,
0,
3
] |
C=C(CC(C)(C)C(=O)CC(C=O)C=O)O6.C6C7.N17CCN(NC=C2C(=O)c3c4c(O)c(C)c5c3C(=O)[C@@](C)(O/C=C/[C@H](C)[C@@H](C)[C@@H]9[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N=C2C4=O)O5)CC1.O89.C8(C)=O | [
1028.4994176040002,
0.5454545454545454,
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4,
6,
19,
74,
14,
0,
1,
4,
5,
1,
0,
1,
0,
1,
1
] |
CCN=c1nc4[nH]c3n1.S35.c15nccn1C.N14CCCC1 | [
305.142264608,
0.5384615384615384,
7,
1,
3,
8,
21,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1ccc2c(c1)[C@]1(SCCN14C(=O)N2C5.C43=O.c13ccccc1F.c15ccccc1F | [
450.12135532,
0.2,
4,
0,
5,
7,
32,
3,
0,
0,
2,
2,
3,
0,
3,
0,
1,
1
] |
CC1CCN(C(O)=NC4CC1.c14nc2ccccc2[nH]1 | [
272.16371126,
0.4666666666666667,
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2,
3,
5,
20,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(S)=N3.c13ccc2nn[nH]c2c1 | [
192.046967256,
0.125,
4,
1,
2,
5,
13,
1,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.c17cc5ccc1F.c15onc8c14.N8(C)C.C64=O.N16CCC3CC1.C3O | [
377.17508446799997,
0.47368421052631576,
7,
1,
3,
8,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C1=Cc2c(ccc3ccc8cc23)CC1.c18ccc(C2=CC3c4ccccc4C=CC3C=C2)c9c1.C19NC(c2ccccc2)=NC(C2=CCCC(c3ccccc3)=C2)N1 | [
747.36134844,
0.14545454545454545,
3,
2,
11,
3,
58,
6,
0,
4,
1,
5,
6,
0,
6,
0,
0,
0
] |
CO4.C4CN=C(O)c1cc3ncn1.N35.c15ccc(F)c(F)c1 | [
308.10848212800005,
0.21428571428571427,
6,
2,
2,
8,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc(Cl)cc1C(O)=NN=C(O)CC3.n13cnc2ccc(Br)cc2c1=O | [
478.004344772,
0.15789473684210525,
8,
2,
3,
10,
29,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
[CH2-]C5=O.N54.[C@]46(CC)CO.c16ccccc1.[CH3-].[U+2] | [
459.192367048,
0.3076923076923077,
3,
2,
1,
4,
17,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
N=C(O)C1CCCN6C1.C16CC5NC(O)=N1.n15[nH]c(=Nc2ccccc2)[nH]c1=N | [
399.2131210400001,
0.4444444444444444,
11,
7,
4,
11,
29,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
OC(C5=N[C@@H]36.S54.c14ccc2c(c1)OCCO2.c16ccccc1.c13cccs1 | [
397.080635468,
0.19047619047619047,
4,
1,
4,
6,
27,
6,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO5.C56=O.c16ccc4c(F)c1.N4C(O)=NC1CCCc2occc21 | [
332.117235244,
0.29411764705882354,
6,
2,
3,
7,
24,
3,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc3cc1.C43.n14nccc1N=C(O)c1cc(C)c(C)s1 | [
325.124883228,
0.2222222222222222,
4,
1,
3,
5,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCC46.N4C.c16c7cc3c2c15.C7(F)(F)F.C3(F)(F)F.C2(F)(F)F.C5(F)(F)F | [
421.069987992,
0.5714285714285714,
1,
1,
1,
13,
27,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC(C)[C@@H]3C(O)=NCC(O)=N[C@@H](C5C4=O.N3C(=N)N.c15ccc(C#Cc2ccccc2)cc1.O4C | [
491.253254536,
0.3333333333333333,
9,
6,
2,
9,
36,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
OC[C@@H]3N=C(O)O4.c14n[nH]c2c1CCCC[C@H]2C5.c15cccc(Cl)c1.c13ccccc1 | [
439.166269372,
0.3333333333333333,
6,
3,
4,
7,
31,
6,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
CC4.N467.C6C.c17nc3nc(C)c12.C3(O)O.C25.c15ccc(Cl)cc1Cl | [
369.10108227200004,
0.4117647058823529,
5,
2,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC=1.C=1(CCCCC)C(O)=NCCCCCC | [
239.22491454800002,
0.8,
2,
1,
0,
2,
17,
10,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO5.c15cc(S4(=O)=O)ccc1[N+](=O)[O-].N14CC2CCC(N)C2C1 | [
341.104541708,
0.5714285714285714,
8,
2,
3,
9,
23,
4,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
OC(C=2=NCC4.C=2c1ccccc13.O3C(F)F.c14ccccc1O | [
333.117649844,
0.16666666666666666,
4,
2,
2,
6,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO7.C7C8.N584.C43.c13ccco1.C5(=O)CC6.c16nc9no1.c19ccco1 | [
345.132470708,
0.35294117647058826,
8,
0,
3,
8,
25,
9,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC1CN5CCCO1.c15nc4nc2ccc(Br)cc12.C4(F)(F)F | [
389.03505886,
0.4666666666666667,
4,
0,
3,
8,
23,
1,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC3C.O3P(=O)(O)C(N)(C2C(F)(F)F.c12ccccc1 | [
325.105464758,
0.5384615384615384,
4,
3,
1,
8,
21,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1nn8c(=O)n(C7=O)c1=O.C8CC6.N16C[C@@H]2C[C@]24C1.c14ccc5cc1.C5(F)(F)F.c17ccccc1 | [
498.18787532,
0.38461538461538464,
7,
0,
5,
10,
36,
6,
0,
1,
1,
2,
2,
1,
3,
1,
1,
2
] |
CC(N=C(O)CC3C(O)C2.S34.c14ccccn1.c12ccccc1 | [
330.140198944,
0.3333333333333333,
4,
2,
2,
5,
23,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1=NC(=C4NN1.C14=c2cc(F)ccc2=NC1=O | [
244.076039128,
0.08333333333333333,
5,
2,
3,
6,
18,
1,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
OC2=N3.C13CN=C1O.c12ccccc1 | [
190.07422756,
0.2,
4,
2,
2,
4,
14,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
OC(=Nc1cccc(Cl)c1Cl)N3S.C324.c14ccncc1.N12CCCC1Cl | [
430.01886520400006,
0.29411764705882354,
5,
1,
3,
9,
26,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO5.c15cccc4c1O.C64=O.O68.[C@@H]8(C)C7=O.N17CCSc2ccccc21 | [
373.098393708,
0.2631578947368421,
6,
1,
3,
7,
26,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@H]4C(O)=NC(O)=NC1CCCCC1.S45.c15nc3nc2ccccc12.C3(F)(F)F | [
426.133731572,
0.47368421052631576,
6,
2,
3,
10,
29,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
Cc1nnc2n1N[C@@H]3[C@H](C(O)=Nc1ccccc1F)S2.c13ccc(F)cc1 | [
387.09653754000004,
0.16666666666666666,
6,
2,
4,
9,
27,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC6.O6P(=O)(O4c1ccc2c(N=C(O)c3cc(N)cn3C)ccc(P(=O)(O7O5c2c1.C4C.C7C.C5C.Cl | [
573.156051368,
0.375,
10,
3,
3,
13,
37,
12,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC1OCCC13.N32.C12CCCC4C1.N4(C)C | [
226.204513452,
1,
3,
1,
2,
3,
16,
3,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
O=C1C[C@@H]3Oc2c1ccc1c2CCCC1.c13cc(O)c(O)cc1O | [
326.11542367600003,
0.3157894736842105,
5,
3,
4,
5,
24,
1,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
C=[N+](C2C3=O.C12CCCO1.c13ccc(I)cc1 | [
344.01420314009005,
0.38461538461538464,
3,
0,
2,
4,
17,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=S3(=O)c1cccs1.N13CCC[C@H]1C(O)=NC2.c12ccc4cc1.C4(F)(F)F | [
418.063269064,
0.35294117647058826,
5,
1,
3,
10,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
[NH+]#Cc1ccc%12cc1.C7%12.N17CCN8CC1.C8(=O)C=6.C=6c1ccc%11cc1.O%10%11.C%109.c19cn2ccccc2n1 | [
478.22375155609006,
0.20689655172413793,
7,
1,
5,
7,
36,
7,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CC4CN=C(O)N3.C13CCCC12.C2(=O)O.C14CC1 | [
254.163042564,
0.8461538461538461,
5,
3,
2,
5,
18,
5,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CCC(O)=N[C@H]1CC[C@@H]5C1.n15cnnc14.c14ccc6cc1.c16ccc(Cl)cc1 | [
394.15603903600004,
0.3181818181818182,
5,
1,
4,
6,
28,
5,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
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