input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1cc4on1.C4(CC(=O)O)N=C(O)C1CCCN5C1.C5(=O)CCC1=CCNCC1 | [
418.22162006,
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2,
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1,
1
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CCCCCC(C2CCCCC.c12ccc[nH]1 | [
235.22999992799998,
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CCN=C(O)[C@H]1CCCN(C(O)=NC5C1.C154CCOCC1.c14cccc(F)c1 | [
391.22712003999993,
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28,
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0,
2,
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CC4.N14c2ccc(/C=N/N=C(O)c3cccc5c3)cc2[C@@H](C)CC1(C)C.O5C | [
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28,
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0,
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OC(=N3c1sccc1Br.C13CC2CCC1C2 | [
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16,
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CC=4C1=C(O)C(=O)C(c2ccc3ccccc3c2)=C(O)C1=O.C=4c1ccccc1 | [
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CC1C(O)=Nc2ccc4cc21.C4(=O)C6.S65.c15nncn17.c17cccc(Cl)c1 | [
398.0604244,
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CC15CCCN1.c15nc4no1.c14ccc(F)c(F)c1Br | [
343.013180544,
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CN57.C54=O.c14ccsc1.[C@H]73C6.c16ccccc1F.C13CCN8CC1.C89.c19ccc[nH+]c1 | [
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CC4CO.c14ccc3cc1.C53.N567.C17CCCCC1C(=N)O.S6(=O)(=O)c1ccc(Cl)cc1 | [
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CC1c2ccccc2N5c2ccccc21.c15ccc4cc1.c14ccc(C#N)cc1C#N | [
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CC43.N45.C56.C16CC2CCC1C2.c13ccc(O)cc1F | [
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CO6.C16CCC2CC4C(O)=NC2C1.C84.N895.C97.c17ccccc1.S5(=O)(=O)c1ccc(C)cc1 | [
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CO3.c13cc(Cl)c(C)cc1N=C(O)C2.c12cnc[nH]1 | [
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CC4.C14(N=C(O)C(N)C3CCC1.c13ccccc1 | [
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CO6.C6CCC(C)C5=O.N15CCN3CC1.C34=O.C14CCCCC1 | [
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O=C1Cc2ccc3cc2C1.C3CCl | [
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CC(C)(C)C(O)=NCC3.N32.S2(=O)(=O)c1cc(C#N)ccc1Cl | [
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CC8.N18CCC[C@H]5C1.C5N=C(O)c1cccc7c1.O67.C64.c14ccc[nH+]c1 | [
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CCN=C(N3N1CCCC5C1.C3CC4=O.N14CCc2sccc2C1.C5C(=N)O | [
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1
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CC2(N)CCO.c12cccc(C#N)c1O | [
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CCCCCC2C.N32.C3(=O)C(O)=Nc1ccc4cc1.C4C(F)(F)F | [
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Cc1cc(C)n4n1.C4CCC(O)=N[C@@H]3C.c13cnn(C)c1C | [
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CC1OC(=O)C%11COCC%14C18.N%137%11.C9%13=O.O95.C5(C)(C)C.C%127=O.O%12%10.C%10(C)(C)C.C%143.c13ccccc1.O48.C4C=6.C=6C(F)(F)F | [
587.2706019,
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C5.c15oc2c(c14C1=NC(=O)c3ccncc3C1C=C2.C4 | [
264.089877624,
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CC3.N32.C2(C)(C)C(O)=Nc1ccc(C)nc1C | [
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CCC4.N45.C5(C)CCC6.N63C.C32.c12cccc(C)c1 | [
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C[C@H]1CC[C@H]3CC1.O43.C4C5.N15CCOCC1 | [
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Cc1nc5cs1.c15ccc(N=C(O)C6=O)cc1.N6(C)C1CCc2ccccc21 | [
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Cc1ccc(S3(=O)=O)c2cccnc12.N13CCOC5C1.C45.N4(C)C | [
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CC1=C(C(O)=Nc2ccccc2C)[C@H]3N2NN=NC2=[NH+]1.c13ccsc1 | [
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C1=CC2c3cc4ccccc4cc3N%12C2C=C1.c1%12cc2c(oc3cccc%10c32)c2ccccc12.c1%10nc%13nc%11n1.c1%13ccccc1.c1%11ccc2sc3ccccc3c2c1 | [
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Nc1c[nH]cc(Br)c1=NCCC3.O32.c12ccccc1 | [
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CO5.c15ccc6cc1Br.N36.C34C.c14cccnc1 | [
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CC2.c12nn(C)cc1C(O)=NC(C3=O)C(C)C.N13CCOCC1 | [
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Cc1ccc(Cl)c2sc5nc12.N675.C7CC8.N18CCOCC1.C64=O.c14cc(Cl)sc1Cl.Cl | [
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Cc1c3ccc(Cl)c1C1=C(O)CC2(CCCC2)N=C1O.c13ccc(F)cc1 | [
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C[C@@H]1C[C@@H](C)CN4C1.S4(=O)(=O)c1ccc3cc1.N53.C5(=O)C6.S67.C7CO | [
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Cn1c7nnc14.S67.C6C5=O.N15CC[C@@H]2CCCC[C@H]2C1.c14ccccc1 | [
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CC5.C54C.[SiH]4([SiH3])[SiH3] | [
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CC3C.c13ccccc15.N15C(=O)CCS/C1=N/N=C\c1ccc(C(N)=NC=Nc2ccc4cc2)cc1.O4C(F)(F)F | [
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CC(O)=N5.c15cc3ccc1F.N3=C(O)[C@H]4N=C6O.c16ccccc1F.C4(C)C | [
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O=C3.c13cn4c2ccc(F)cc12.C4(=O)CCC(=O)O | [
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C=CC4.O4n1c5nc2c(C)cccc21.c15ccc3cc1.O3C | [
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CC1=COC6N1CO.c16nn5c2ncccc12.C54.c14ccccc1F | [
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CC6.O68.c18cccc(N=C(O)[C@@H]2CC(=O)N7/C(=N\c3ccc4cc3)S2)c1.C7%10.c1%10ccc9c5c1.O9C.O5C.O4C | [
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O=C1c2ccc7cc2C(=O)N16.O78.c18cccc(N=C(O)C=9c1.C=9c1ccc([N+](=O)[O-])cc1.C65.C15CCCO1 | [
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CN1NCc2c6nc[nH+]c21.O6C1=C[C@@H]2N=c3ccccc3=C2C=C1 | [
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Cc1cc4cc2cn8c(O)c12.C94.C19CCN6CC1.C67.c17ccc(F)cc1.C85.C15CC1 | [
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CC3.C136C5CC1N=C(O)CN=C(O)C4.C6C.c14ccccc1.O5C | [
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O=C1C=4[C@H]5N3C1=O.c13ccc(Br)cn1.c15cccc([N+](=O)[O-])c1.C=4(O)c1ccc(Cl)cc1 | [
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CCCN=C(O)c1c3csc1N.C13CC1 | [
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CC(C)CN=C(O)[C@H](C)[S@](=O)C3.c13cccc2c1.C2(F)(F)F | [
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Cc1ccc3cc1C.N43.C4(=O)C5.c15cocn1 | [
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CO4.C43=O.N13CC[C@H]5[C@H](N)C1.c15cccs1 | [
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Cc1ccc4cc1.n14c5nc2ccccc2c1=O.[C@@H]65C.N678.C7CC(C)C.S8(=O)(=O)c1ccc(C)cc1 | [
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CC7.c17noc4n1.C54.N5(C)C(O)=Nc1ccccc13.S63.C6C(=N)O | [
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CC8.N18CCC5CC1.C5C6=O.N16CCC97C1.c17nnnn14.C14CCCC1.N9(C)C | [
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N=c1ncn4[nH]1.C4C5=O.N15CC2CCCC2C1 | [
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CC1(C)C.C21(C)O.C2(F)(F)C(=O)O | [
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Cc1c6cccc1C(O)=Nc1ccc4nc1.N14CC(C)OC(C)C1.c16ccc5cc1.O5C(F)(F)F.O=C(O)C(=O)O | [
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C/C(=N/N=C(O)C4c1ccccc1Cl.S43.c13nc2ccccc2n15.C56.c16ccccc1Cl | [
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CCN=C(O)c1coc5n1.C65.N689.C8C4.c14c[nH]c2ccccc12.C97.c17ccc2c(c1)OCO2 | [
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33,
9,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
CO5.c15ccc4cc1.N4C(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 | [
355.135447912,
0.3684210526315789,
5,
1,
4,
6,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCN=C(O)N7.c17ccc%14cc1.C%148.c18ccc5cc1.N5C(O)=NCCC%13.O9%13.C9%12=O.N%12%10.c1%10ccc%11cc1.C%116.c16ccc(N=C=O)cc1 | [
620.274718252,
0.2,
11,
5,
4,
11,
46,
13,
0,
0,
0,
0,
4,
0,
4,
0,
0,
0
] |
C=CC[C@H](C4=O)[C@@H](O)C=2.N14C(=O)OC[C@H]15.C53.c13ccccc1.C=2c1ccccc1 | [
391.17835828,
0.25,
5,
1,
3,
5,
29,
8,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC1CN4CCN1.C4(=O)CCCC3.O35.c15ccc(S(C)(=O)=O)cc1.Cl | [
390.13800602400005,
0.5882352941176471,
6,
1,
2,
8,
25,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C#CCCC4.C143CO1.N13C(=O)OC[C@@H]15.C56.c16ccccc1 | [
285.136493468,
0.47058823529411764,
4,
0,
3,
4,
21,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CO4.C4(=O)C3.N13CC5N(C)C1=O.c15cc[nH]c1 | [
237.11134134,
0.45454545454545453,
6,
1,
2,
6,
17,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C[NH+]=C(O)C6.O69.c19ccc5cc13.C75.N7%10.C%10[C@H](O)C8.O84.c14ccccc1.O3C | [
375.19144838409,
0.35,
7,
4,
2,
7,
27,
11,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ncc(C#Cc2cccc3cc7n6c(=O)c23)n1C.[C@@H]7(C)N=C(O)c1c(N)nn2cccnc12.c16ccccc1 | [
542.2178720720001,
0.12903225806451613,
10,
3,
6,
10,
41,
4,
0,
0,
0,
0,
2,
4,
6,
0,
0,
0
] |
C=CCN=C(O)C3.N13CCN4CC1.C45=O.[C@@H]15CCC(O)=NC1 | [
308.18484062799996,
0.6666666666666666,
7,
2,
2,
7,
22,
5,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
CO4.c14cccc(C=NCC3c1O.c13c(C)nn(C)c1C | [
287.163376912,
0.375,
5,
1,
2,
5,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3C.N32C.C2C(O)=Nc1cccc(C#N)c1 | [
245.152812228,
0.42857142857142855,
4,
1,
1,
4,
18,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC7(C)C.O7C(O)=NC(=N)N=C(O)c1ccc4c5c1.C14CCN6CC1.C68=O.c18ccccc1Cl.C5(F)(F)F | [
552.175117716,
0.38461538461538464,
8,
3,
3,
12,
38,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCS7(=O)=O.N73.[C@H]13CCCC[C@]12O.C42.O46.c16ccc5cc1.C5(C)C | [
355.181729408,
0.6666666666666666,
5,
2,
2,
6,
24,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CCCC3.c13ccc([SiH](OC)OC)c2c14.C2CCC.C4CCC | [
336.24845692199995,
0.7,
2,
0,
1,
3,
23,
12,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC2.C2C3CC.C3CC1.C1(CC)CN | [
213.24564999199998,
1,
1,
2,
0,
1,
15,
10,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1ncc8s1.C68.S67.C75.c15coc4n1.c14ccc(F)c(F)c1 | [
338.035911444,
0.2,
3,
0,
3,
7,
22,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C6CN1C(=O)C(C)(C)COc2cc5ccc21.C175CC2(CC2)C1.C7C8.c18ccc(Cl)cc1 | [
467.222721628,
0.5357142857142857,
4,
0,
5,
5,
33,
7,
0,
2,
1,
3,
2,
0,
2,
2,
0,
2
] |
CC7(C)C.S78.C8C[NH+]=C(O)N5.C56.c16ccc4cc1.N14CCC3CC1.C3O | [
380.23662474809,
0.65,
5,
4,
2,
6,
26,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCC4.c14ccc2cc1.N32C(=N)N.C3C | [
205.15789760799998,
0.4166666666666667,
3,
3,
1,
3,
15,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO%12.c1%12ccc%13cc16.C%13C4.N849.C95.c15ccc(C)o1.C8(=O)C3.N%1137.C7CC(C)C.C%11%10=O.C1%10CCC1.O6C | [
484.29372237999996,
0.5714285714285714,
7,
0,
3,
7,
35,
13,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC(C)C6.N16CCOC5C1.C5N=C(O)N1CC2CC3CC2C1C3O | [
337.23654185199996,
0.9444444444444444,
6,
2,
4,
6,
24,
4,
0,
2,
2,
4,
0,
0,
0,
2,
2,
4
] |
O=C5[C@H]6C4.C14CCCCC1.N67.S7(=O)(=O)C3.c13ccccc1.N15CCC[C@H]1C(O)=N[C@@H]1CCc2c[nH]cc2C1 | [
540.27702676,
0.5862068965517241,
8,
3,
5,
9,
38,
9,
0,
2,
1,
3,
1,
1,
2,
1,
1,
2
] |
CC=%12C.C=%12CC[C@]%13%14C.O%138.[C@@H]18O[C@H]6[C@@H](O)[C@H](O)[C@H]1O.C6O.[C@H]1%14CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H]%15C[C@]12C.O5%15.[C@@H]15O[C@H]4[C@@H](O)[C@H](O)[C@H]19.C74.O%107.C%10(=O)CC(=O)O.O%119.[C@@H]1%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | [
1032.5505097080004,
0.9215686274509803,
21,
12,
7,
21,
72,
15,
0,
4,
3,
7,
0,
0,
0,
4,
3,
7
] |
CC6=O.N16CC2(CCN4CC2)[C@H]2COC[C@H]21.C47=O.c17sccc15.C15CC1 | [
374.166413692,
0.7,
5,
0,
5,
6,
26,
2,
0,
1,
3,
4,
0,
1,
1,
1,
3,
4
] |
Cc1ccc(S3(=O)=O)cc1.N43C.C45.c15ccc(C)o1 | [
279.092914404,
0.2857142857142857,
4,
0,
2,
5,
19,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC(C3C4.O32.C12CCOCC1.N14CC[C@H](O)C1 | [
245.162708216,
1,
5,
2,
2,
5,
17,
5,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC6.O68.c18ccc7cc1.C147CCOCC1.C94.[NH2+]95.[C@@H]5(C)C(O)=Nc1cccc(C)c1 | [
397.24856933609,
0.4583333333333333,
5,
3,
3,
5,
29,
8,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1c(Cl)nc4[nH]c1=NC3C.C4(C)C.C13CC2CCC1C2 | [
307.18152551199995,
0.7647058823529411,
3,
1,
3,
4,
21,
3,
0,
2,
0,
2,
0,
1,
1,
2,
0,
2
] |
CCCC5.O57.C7CN=C(O)C8.S86.c16nnc4n13.N14CCCCC1.C13CC1 | [
381.219846232,
0.8333333333333334,
7,
1,
3,
8,
26,
11,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
CC(C)(C2CN=[N+]=[N-].n12cccc1 | [
178.12184644799999,
0.5555555555555556,
4,
0,
1,
4,
13,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CN3.[C@@H]3(C)CC2.n12nc(C)ccc1=O | [
195.137162164,
0.6,
4,
1,
1,
4,
14,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO4.c14ccccc12.C2[C@@H]5CO.c15ccc3cc1.C3(C)C | [
284.177630008,
0.3684210526315789,
2,
1,
2,
2,
21,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(C)C8.n18ncnc13.C73.O57.C5(=O)C4C(C)C.n14nnc6n1.c16ccccc1 | [
383.20697304000004,
0.47368421052631576,
9,
0,
3,
9,
28,
8,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=S3(=O)c1ccc2c(c1)N=C(O)CO2.N43.C4C5.c15ccccc1F | [
350.07365618,
0.1875,
6,
2,
3,
8,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC(C)(C)CS(=O)N1CCC2(CC1)CC23.C53.N45.C46=O.c16cc2cnccc2[nH]1 | [
402.2089472,
0.6190476190476191,
6,
2,
4,
7,
28,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C#CC6.O67.C7CC4=O.N42C.C25.c15cc(C)c3c(C)c1.O3C | [
289.167793596,
0.47058823529411764,
4,
0,
1,
4,
21,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO5.C58=O.c18ccc3cc1.C43.n14c6n[nH]c1=N.S76.C7C#N | [
303.078995656,
0.23076923076923078,
7,
2,
2,
8,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
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