input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
OC4.[C@H]14C[C@H]13.S23.c12ncc[nH]1 | [
170.05138394,
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CC(C)N=C(O)C1N5C(=O)[C@@H]2[C@@H](C(O)=Nc3ccccc3)[C@@]3(C)CCC12S3.[C@@H]5(C4CO.c14ccccc1 | [
521.2348276,
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C3.C13CSc2cc(O)c(O)cc21 | [
182.04015056,
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12,
0,
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0,
1,
1,
1,
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1,
0,
0,
0
] |
CC6.N562.C54=O.c14cc(Br)ccc1C.C12COCC13.C3(=O)O | [
355.04192015599995,
0.4666666666666667,
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1,
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21,
4,
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0,
1,
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1,
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0,
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CS4.[C@@H]4(C5[C@@H]3C.N52.[C@H]2(C)C(=O)O.c13ccccc1 | [
267.129299912,
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18,
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0,
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0,
0,
1,
0,
1,
0,
0,
0
] |
C[NH+]=C(O)N4.C4[C@H]23.c13ccc(C)cc1.N2(C)C | [
236.17573874408998,
0.46153846153846156,
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17,
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0,
0,
0,
0,
1,
0,
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CO5.C15C(N6c2ccccc2C12CCN3CC2.C64=O.c14ccncc1.C3(=O)CCN1CCCO1 | [
464.242355504,
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34,
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2,
3,
1,
1,
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0,
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2
] |
Cc1ccc(N=C(O)N2CCOC4C2)cc1F.c14ccco1 | [
304.12232062400005,
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6,
22,
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0,
0,
1,
1,
1,
1,
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0,
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1
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Cc1ccncc12.C32=O.N13CCCNCC1 | [
219.137162164,
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16,
1,
0,
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1,
1,
0,
1,
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CC(C)C4.N42.C2CCN=C(O)N3.c13ccccc1 | [
249.18411235599999,
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0,
1,
0,
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0,
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0
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OC(=NCCC5N4.O52.C23.C13CCOC1.c14c(F)cc(Br)cc1F | [
392.054711008,
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1,
1,
1,
0,
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0,
1,
1
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CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]12.c12ccccc1Cl | [
288.066555336,
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1,
1,
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0,
0
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CN5.S5(=O)(=O)c1ccc2nc(N=C(O)c3cccc4c3)sc2c1.C4(F)(F)F | [
415.02721790400005,
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11,
27,
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0,
0,
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2,
1,
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0,
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0
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CO7.c17ccc4c(C=6c1.O4C.C1=6SC(=O)N5C1=O.c15cccc(O)c1 | [
357.06709357999995,
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1,
1
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NCC(C4C3.O42.c12cccc(O)c1.c13ccco1 | [
247.120843404,
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0,
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Cn1nnnc16.S6%10.C1%10CCN9CC1.C79=O.O78.c18ccc%11cc1.C%11C4.O45.c15ccccn1 | [
440.163059628,
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1,
1,
1,
2,
3,
0,
1,
1
] |
O=C7C4.N14CCNCC1.N76.c16cc2c(C=5[nH]nc2cc1F.C=5c1ccc(F)cc1 | [
397.17141673200007,
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29,
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0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CN56.C5C2.S24.c14ccccc1.C63.c13cccnc1 | [
258.119069576,
0.26666666666666666,
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18,
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0,
0,
0,
0,
1,
1,
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0,
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0
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N=C(N)c1ccc4cc1.C4N=C(O)C12CC1CCN26.C6(=O)C(N)C5.c15ccccc1 | [
405.21647510400004,
0.34782608695652173,
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7,
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2,
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2,
1,
1,
2
] |
Cc1cccc(C=3c1.C=3C(O)=NCC(O)=Nc1ccc(F)c(F)c1F | [
348.10856238,
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0,
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0
] |
N[C@@H]1S[C@H]2[C@H](O)[C@H](O)[C@@H]1O.C2O | [
195.056528896,
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1
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Nc1cccc(F)c13.n13cnc2ccccc21 | [
227.08587554,
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0,
2,
1,
3,
0,
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0
] |
CC3.O73.C7(=O)C45.c15ccccc1.N14CCC69CC1.c19nc(C)cs1.N86%10.C8(C)=O.c1%10ccccc1 | [
477.20861285200004,
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0,
1,
1,
2,
1,
3,
0,
1,
1
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CCN=C(O)CCC2.N21.C1(C)O | [
174.136827816,
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6,
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0,
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0,
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0
] |
NC7=O.c17ccc6s1.c16nc5no1.c15cccc4c1.C4(F)(F)F | [
339.028932156,
0.07142857142857142,
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1,
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3,
0,
0,
0
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Cc1cc3cc8c1.N673.C65.C15CC1.c17ccc4cn1.C4(=O)O.C8(F)(F)F | [
350.124212444,
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1,
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1
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CO7.c17ccc2c8ccnc2c1.O84.c14ccc(N=C(C)O)c5c16.O5C.c16noc(C)c1C | [
433.163770836,
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0
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O=C1N=C(O)CCN12.C12OC3C(O)C1=C(F)F.C3O | [
278.071427924,
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2,
0,
0,
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1
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OC(=NC3CCl)c1c(F)cccc1F.C13CCC2CC1.C2Br | [
393.030660448,
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CC6.n16c2ccccc2c2cc(N=C(O)[C@@H]4C)ccc21.O74.C7(=O)CC5.N15CCSC1=O | [
439.15657728,
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C[C@H]43.N42.[C@H]12CC[C@@H](N)C1.C13CCC1 | [
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CC4N=C(O)C=CS3.c13ccccc1.c14nc2no1.C2(C)(C)C | [
331.135447912,
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CCC5.c15nc2ccc9cc2[nH]1.O79.C76.c16ccc%10c8c1.C1%10CCCC1.C8(F)(F)F | [
402.19189808000004,
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CS(=O)(=O)CCC3.N32.[C@H]12CCCC[C@H]1O | [
235.124214532,
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1
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CC5(C)C4.n14c(S)nc2ccc(F)cc21.N53.S3(C)(=O)=O | [
317.0667969719999,
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CO7.c17ccc3cc1.O63.C6C4.N45.C58.[C@@H]18CCCO1 | [
251.152143532,
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CC5.O75.C76=O.c16cnc%10s1.N1%10CC2=C(C1)CN(O9C2.C94=O.O48.C8(C)(C)C | [
381.135841836,
0.5882352941176471,
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26,
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0,
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0,
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CC8(C)C.c18ccc%10cc1.O9%10.C9%11.c1%11cccc5c1.C5(=O)N=c1[nH]n6cc1Cl.C67.c17cccc(F)c1 | [
491.17758300400004,
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0,
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3,
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0,
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0
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Cc1nc2ncnn2c(C)c14.C4CC(O)=NCC3.c13c[nH]c2cccc(C)c12 | [
376.201159388,
0.3333333333333333,
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28,
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0,
1,
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0,
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0
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CO9.c19cc(C=Nn2c%10nc3ccccc3c2=O)c(Br)c(Cl)c15.c1%10cc2cc(Cl)ccc2o1.O85.C87.c17cccc6c1.C6(=O)O | [
690.99125282,
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12,
44,
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0,
4,
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6,
0,
0,
0
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C=CC1=C(C=4c2c(ccc3c2-c2ccccc2C3)[B]1.C=4C | [
267.134505912,
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1,
1,
2,
2,
0,
2,
0,
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0
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CC(CC2O)N=C(O)c1ccc3nc1.c12ccco1.N3(C)C | [
303.158291532,
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CO5.c15cccc4c1.[C@H]14CN(C)C[C@@H]13.C3O | [
221.141578848,
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1,
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Cc1ccc4cc1.n14cnc2c1CCN(C(O)=NC1CCC5CC1)C2.C5(=O)O | [
382.20049069199996,
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1,
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1
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CC5.n15ncc3c1C.N63.C64=O.c14nn(C)c(C)c1Cl | [
281.104337812,
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Cc1ccc3cc1.C3N=c1ccc(O)n[nH]1 | [
215.105862036,
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O=C(C4N1N=C(c2ccco2)CC13.n14cc([N+](=O)[O-])ccc1=O.c13ccco1 | [
382.09133416799995,
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0
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CO4.C4(=O)C3.c13c(O)ccc2sc(Br)cc12 | [
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N=C2O.c12cncn1N | [
126.05416081199999,
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0,
0,
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1,
1,
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0,
0
] |
CC3N=C(O)C2.C12CCC(N)CC1.C13CCCO1 | [
254.199428072,
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4,
18,
4,
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1,
1,
2,
0,
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1,
1,
2
] |
Nn1cnc4c1.C4CC7=O.N783.C36.c16ccc(O)cc1.C8(=O)C95.c19ccccc1.c15ccccc1 | [
454.20049069199996,
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Cc1cc(C)n6n1.c16ccc(S7(=O)=O)cc1.N74.c14cccc5c1.C5(=O)O | [
371.093977024,
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0,
2,
1,
3,
0,
0,
0
] |
NC5.c15ccc3cc1.C63=O.N67.C7CC4.c14nc[nH]n1 | [
259.143310164,
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6,
19,
6,
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0,
0,
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1,
1,
2,
0,
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0
] |
CCCCCC(C)(C)CN=C(O)C1CCN3CC1.C32=O.N2(C)C | [
325.27292736,
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23,
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0,
1,
1,
0,
0,
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0,
1,
1
] |
CO5.c15ccccc1[NH+]=C(S)N63.C6C2.N12CCCCC1.C34.c14ccco1 | [
374.18967455609,
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26,
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1,
1,
1,
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0,
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1
] |
Cc1ccc2[nH+]c6sc2c1.N786.C8CC4.N14CCOCC1.C7(=O)CCC5.S59.c19ccccc1 | [
470.19304568409007,
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1,
2,
1,
3,
0,
1,
1
] |
CC=2C.C=2C3.S31.C1C=O | [
144.060886004,
0.5714285714285714,
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4,
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0,
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] |
Cc1cn3[nH]c1=NC(O)=NCCCS(C)=O.c13ccccc1Cl | [
354.091724528,
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23,
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0,
0,
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1,
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] |
O=C76.N74.c14ccc5cc1.N15CCN8CC1.C89.c19ccccc1.c16cccc(Cl)c1Cl | [
439.121817716,
0.20833333333333334,
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1,
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1
] |
O=C4NN=C(O)CC5.N53.S3(=O)(=O)c1cccc(Br)c1.c14n[nH]c2c1CCCC2 | [
469.04193722,
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1,
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0,
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0
] |
CC1(C)Cc2cccc5c2O1.O65.C6CN=C(O)c1cc2ccccc2oc1=O | [
379.141972772,
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1,
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2,
1,
3,
0,
0,
0
] |
CCCCCCCCC3.C3CCCCC4.C4CC(=O)CCC5.C5CCCC1.C1CCCCC2.C2CCCCCCC(C)=O | [
604.6158318,
0.9512195121951219,
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43,
38,
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0,
0,
0,
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] |
CC5.c15ccc9cc1.c19noc(C2=C(C)N4C(S)=NC26n1.C4C7.O7C.c16ccc8c(O)c1.O8C | [
480.183126376,
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1,
1,
2,
1,
3,
0,
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] |
Cc1ccc4cc1.C74.N673.C6(=O)C5.c15ccc(Br)cc1.C13CCN(C)CC1.Cl | [
450.10735329600004,
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1
] |
CO9.c19c(F)c(F)c(C(O)=NC(=S)N5c(F)c1F.c15ccc6cc1.N16CCN8CC1.C87=O.c17ccccc1 | [
546.134874444,
0.19230769230769232,
7,
2,
4,
12,
38,
5,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
C=CC4=O.O45.C5CCC1.[N+]1236.C2CC.C3CC.C6CC | [
270.24275568409,
0.8125,
3,
0,
0,
3,
19,
12,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cn1cc5cn1.c15ccc(N=c2[nH]n6c3c2CN(C(=N)O)CC3)c(F)c1.C16CCOCC1 | [
439.21320129200006,
0.4090909090909091,
9,
3,
5,
10,
32,
3,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
CCC=7.C=7CC=%13.C=%13CC=9.C=9CC=3.C=3CC=2.C=2CC=6.C=6CCCCCCC%10=O.O%108.C8[C@@H]%14C%17.O%17P(=O)([O-])O%16.[C@H]1%16[C@H](O)[C@@H]%19[C@H]%15[C@@H]%12[C@H]1O.O%19P(=O)([O-])[O-].O%15P(=O)([O-])[O-].O%12P(=O)([O-])[O-].O4%14.C4(=O)CCCCCCCCCCCCCCCC=%11.C=%11CC=%18.C=%18CC=%20.C=%20CC=5.C=5CCCCC | [
1387.62428664337,
0.6716417910447762,
22,
2,
1,
26,
93,
58,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
N#Cc1cc(Cl)c(Cl)c2[nH]c3c(c12)CN4CC3.C4(=O)CO | [
323.022831952,
0.2857142857142857,
5,
2,
3,
7,
21,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC4=O.[C@]14(N)Cc2c(O)c3c(c(O)c2[C@H](O5C1)C(=O)c1ccccc1C3=O.[C@H]15C[C@@H](O)[C@H](O)CO1 | [
483.1529313799999,
0.4,
10,
6,
5,
10,
35,
3,
0,
2,
1,
3,
2,
0,
2,
0,
1,
1
] |
CO7.c17cc(C=4ccc16.C1=4OC(C)CN2C1=NOCC25C.c15ccc(F)cc1.n16cnc(C)c1 | [
462.2067189440001,
0.3076923076923077,
7,
0,
5,
8,
34,
4,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
C[C@@H](C2C3=O.c12cccc(F)c1.N13CCOC(C)(C)C1 | [
279.163457164,
0.5625,
3,
0,
2,
4,
20,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CN24.C2C5=O.N15CCCC1.C43.c13cc(F)ccc1O | [
266.143056068,
0.5,
4,
1,
2,
5,
19,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CNC.Cc1c%10ccc2c6noc12.O9%10.C98.C18CC1.C6C%11.C1%11CCN5CC1.C57.C17CCCC1O.Cl.Cl | [
529.28379766,
0.7407407407407407,
6,
2,
5,
8,
35,
8,
0,
2,
1,
3,
1,
1,
2,
2,
1,
3
] |
Cc1c4cnn1C.N74.C76=O.c16c(N=C(O)C5cnn1C.n15nc([N+](=O)[O-])c(Br)c1C | [
479.0665121560001,
0.3125,
13,
2,
3,
14,
30,
6,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO8.C8C3.O3%10.c1%10ccc%12cc1.C5%12.N65.C69=O.c19cc%11on1.C4%11.O47.C7(C)(C)C | [
362.18417193199997,
0.47368421052631576,
7,
1,
2,
7,
26,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc5sc1C.C65.N16CCN4CC1.C4C(O)=NC1CC1 | [
308.167082388,
0.7333333333333333,
5,
1,
3,
6,
21,
5,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CS3.C3C[C@H](N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@H](C4N=C(O)[C@H](C7N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]1CCCN15C(=O)O.c14ccccc1.c17ccccc1.C5(=O)[C@H](CCCCN)N=C(O)[C@@H]1CCCN16.C6(=O)[C@@H](N)CCC2.N2C(=N)N | [
1347.7121617839996,
0.5873015873015873,
31,
21,
4,
32,
95,
42,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
CC4.N42C(O)=NC1CC13.C2CC(=O)O.c13ccccc1 | [
276.1473925,
0.4666666666666667,
5,
2,
2,
5,
20,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CCC=4.C=4CC=%10.C=%10CC=%13.C=%13CC=%15.C=%15CC=%14.C=%14CCCCCCCC6=O.O62.C2[C@H]%11C7.O97.C9(=O)CCCCCCCCCCCCCCCC.O1%11.C1(=O)CCCCC=5.C=5CC=8.C=8CC=3.C=3CC=%12.C=%12CC | [
942.767640984,
0.6612903225806451,
6,
0,
0,
6,
68,
49,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC(O)=NC=5C6=O.C=5c1ccccc1.O63.C3C7=O.N74C.C148CCCCC1=O.c18ccccc1Cl | [
482.160849644,
0.3076923076923077,
7,
1,
3,
8,
34,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
Cc1ccccc1N=C1SCC(C)(C)N17.C74=O.c14cc2c(C)nn6c2s1.C65.c15ccccc1 | [
474.15480345200007,
0.2692307692307692,
5,
0,
5,
7,
33,
4,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CCCCC=5C(=O)O.C=5C=2C=4.C=4(C(=O)O)C(C)C=3.C=3(C)C(=O)O.C=2c1ccccc1 | [
412.18858861599995,
0.2916666666666667,
6,
3,
1,
6,
30,
11,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO8.c18cccc2[nH]cc6c12.C6CN=C(O)N9.C95.c15ccn7n1.C17CCCC1 | [
381.21647510400004,
0.42857142857142855,
7,
3,
4,
7,
28,
7,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
O=C7C6.c16cccnc1.N17CCn2nc4cc2C1.C45O.c15ccccc1 | [
348.15862588,
0.25,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CCCCC(CC)CC24.N23.C3CC.C154CCCC1.O5C | [
283.287514804,
1,
2,
1,
1,
2,
20,
11,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CCC8.N78.C75=O.c15ccc4cc1.N4C(O)=N[C@H]6C(C)C.c16nc9no1.C19CC1 | [
385.211389724,
0.5,
8,
3,
3,
8,
28,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC6=O.O68.C89.[C@@]129CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H]5[C@]2(C)[C@]12CO2.O45.[C@H]14O[C@@H]7[C@@H](O)[C@@H](O)[C@H]1O.C7O | [
486.2101119079999,
0.8695652173913043,
11,
5,
5,
11,
34,
5,
0,
2,
3,
5,
0,
0,
0,
1,
3,
4
] |
Cc1ccc4s1.c14cc(O)c2c(c1)CN5CCO2.c15cncc(C(=N)O)n1 | [
382.109961436,
0.21052631578947367,
7,
3,
4,
8,
27,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
Cc1c([N+](=O)[O-])ccc2c5ccnc12.N65.C6C4.N14CCCCC1 | [
314.174275944,
0.47058823529411764,
6,
1,
3,
6,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O56.C63.c13ccccc14.C4N=C(O)C2C.c12ccc(Cl)s1 | [
337.09032756,
0.35294117647058826,
3,
1,
2,
5,
22,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18ccccc16.C56.N15C(=O)[C@H]2[C@@H]7N[C@]3(C(O)=Nc4c(C)cc(C)cc43)[C@H]2C1=O.C7CC(=[NH2+])O | [
477.21324644809,
0.38461538461538464,
9,
5,
5,
9,
35,
6,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
Cc1c3[nH]c2c1C(=O)CCC2.C53=O.N15CCCC[C@H]14.c14ncon1 | [
328.15354049999996,
0.5294117647058824,
7,
1,
4,
7,
24,
2,
0,
1,
1,
2,
0,
2,
2,
0,
1,
1
] |
CO4.C4[C@H](C)N=C(S)NN=C(O)CCC3.N13C(=O)c2ccccc2C1=O | [
378.13617618399996,
0.4117647058823529,
8,
2,
2,
9,
26,
8,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
N#CCC5=O.N15CC2CC(N=c3[nH]c4ncc3Cl)CC2C1.N4/C(C=NCCO)=C/N | [
432.17889972,
0.5263157894736842,
10,
5,
3,
11,
30,
7,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CC4.c14c3cnn15.C63=O.N16CC(C)OC(C)(C)C1.c15ccccc1C | [
341.210327104,
0.5,
5,
0,
3,
5,
25,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCCCCC4.O43.c13ccc(/C=N/Nc2nnc(C)c(O)n2)cc1 | [
329.18517497600004,
0.4117647058823529,
7,
2,
2,
7,
24,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1=O.O1N.[Rh] | [
177.93753239999998,
0.5,
3,
2,
0,
4,
6,
0,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC5C.O56.c16ccccc1[NH+]=C(O)C2.N23C.C34.c14ccccc1 | [
313.19105446009,
0.3157894736842105,
4,
2,
2,
4,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC1=C3C1.C3C2.[C-]2(C)CC | [
151.14922418791,
0.7272727272727273,
0,
0,
1,
0,
11,
5,
0,
1,
0,
1,
0,
0,
0,
0,
0,
0
] |
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