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3.57k
| mc_labels
sequence |
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C[C@H](O)C4.n14c2c(c3cc(F)ccc31)CN(C)CC2 | [
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OC(=NN=C(O)c1ccccc13c1ccc2c(c1)OCCO2.c13ccccc1 | [
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CCC4.N425.C2CC.[C@H]5(C3CC(=O)O.c13cc(F)ccc1F | [
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CO6.C65=O.c15cc7cnc1Cl.[C@@H]17CC(=O)c2ccc3c(c2O1)CCCC3 | [
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CC7.N17CCN8CC1.c18ccc5cc1.[NH2+]65.C64=O.c14ccccc1I | [
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O=S2(=O)c1ccccc1Cl.N32.C34.c14ccc(F)cc1 | [
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O=C5C1=COCCO1.O53.C3C(O)=Nc1cccc6c1.O64.c14ccccc1 | [
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Cc1ccc5nc1.N5=C(O)CCN=C4O.c14cccc2ncccc12 | [
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CCC7.O79.c19ccc8cc1.[C@@H]18C=6C(=O)C(=O)N15.C=6(O)c1ccc2c(c1)C[C@H](C)O2.c15nc2ccc%10cc2s1.O%10C | [
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CC1=NC(C)=C(C6=O)[C@@H]7/C1=C(\O)O9.O68.C8CC5.N15C(=O)c2ccccc2S1(=O)=O.c17ccccc1[N+](=O)[O-].C94.[C@@H]14CCCO1 | [
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C3.c13cc2c(cc14=[NH+]C(=O)[NH+]=2.[N+]4(=O)[O-] | [
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CC[C@H]4C(=O)O.O42.c12ccccc1C=5.C1=5SC(=S)N3C1=O.[C@@H]3(C(=O)O)[C@@H](C)CC | [
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C[C@@H]1Cc2cc(S5(=O)=O)ccc2O1.N54.[C@H]14CCS(=O)(=O)C1 | [
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Cc1ncsc12.C32=O.N13CCCC[C@@H]1C(O)=Nc1ccc(Cl)c(Cl)c1 | [
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CCCC3.O3P(=O)(C2O4.c12ccccc15.O5C(O)=NC.C4CCC | [
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CC1CCN(C(O)=N[C@@H]2CCC(=O)N5[C@H]24C1C.C15CC1.c14cncn1C | [
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C[C@](O)(C6C5=O.n16ccc2cc(F)ccc21.N53.c13ccc(C#N)c4c1.C4F | [
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CCC5C.O57.c17cccc(C(O)=NN=C(O)C6c1.O64.c14ccccc13.O3C | [
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CO6.c16ccc(F)cc15.C85=O.[C@H]18CCCN7C1.C74.c14ccc2cc(N=C(C)O)ccc2n1 | [
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O=C3O.c13ccccc1S(=O)(=O)S2.c12ccccc1[N+](=O)[O-] | [
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CC1(O)CCN4CC1.C4(=O)C=3.C=3(c1ccccc1)C(F)(F)F | [
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Cc1occc1C(O)=NC1CCN4CC1.[C@@H]43C(=N)O.c13ccc(F)cc1 | [
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CC3(C)C.c13nsc4n1.N14CCC(C(=N)O)C1 | [
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Brc1cccc2c4nccc12.N54.C56.c16cccnn1 | [
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NC4=O.c14ccc(S6(=O)=O)cc1.N567.C53.c13ccsc1.C17CC1 | [
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Cc1ccccc12.C32F.C13(N)CCCCC1 | [
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CO5.c15cccc(S6(=O)=O)c1.N67.[C@H]17CC[C@@H]4O[C@H]13.C4CN.C3O | [
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CCC=%17.C=%17CC=2.C=2CC=%13.C=%13CCCCCCCCCC%11=O.O%114.C4C3C%12.O%12P(=O)(O)O%18.C%18C(O)C%10.O%10P(=O)(O)O%14.C%14C1C7.O%157.C%15(=O)CCCCCCCCCC=5.C=5CC=%16.C=%16CC=6.C=6CC.O81.C8(=O)CCCCCCCCCCCCCCCCC.O93.C9(=O)CCCCCCCCCCCCC | [
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CO3.c13c(Br)cc(Cl)cc1S(=O)(=O)O2.c12ccc(C)cc1[N+](=O)[O-] | [
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OC(CCCN=C(O)c1cccnc1)=NCC4.c14coc3n1.c13ccc(F)cc1 | [
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CN1C(=O)CCc2cc7ccc21.C67=O.N65.[C@@H]15CCOC2(CCCCC2)C1 | [
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CC3.N13CCN2CC1.C2C(O)C4.S4C | [
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CO4.c14ccc2c(c1)nc3n2C.C3C[NH+]=C(O)C(F)(F)F | [
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CN3C.C13CCCN4C1.C4(=O)C5.N15CCNCC1=O | [
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CN=C(N6N3.C68.c18cccc(S2(=O)=O)c1.N72.C7C4.O4C.C35C.c15ccc(C)o1 | [
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CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].N.N.N.N.NCCCCCC3.N31.C1C4.N42.C2CCCCCN.[Pt+].[Pt+] | [
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N=C(N4N2.C45.C15CCC1.C23.C13(O)CCCC1 | [
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Cc1nc2c3cccc2o1.O3N=[N+]=[N-] | [
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CC7.O78.c18cc9ccc14.C39.N53C.C5(=O)C=6.C=6(C)c1ccc(F)cc1.O4C(F)F | [
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CO4.c14cccc2c1CCC(=O)C2=3.C=3c1c(Cl)cccc1Cl | [
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Cc1cc(C)c(N=C(O)CN=C(O)C5c(C)c1.N15CCO[C@@H]4C1.c14ccc(F)cc1 | [
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O=C76.O79.C19C[N+]2%10CCC1CC2.C%105.c15cc8no1.c18ccccc1.C16%11CCCCCC1.c1%11ccccc1 | [
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O=C[C@H]1[C@H]4[C@@H]13.c13ccccc1Br.c14nc2ccc([N+](=O)O)cc2o1 | [
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CC(C)CC(C)N=C(O)c1ccc3c([N+](=O)[O-])c1.N13CCCC1 | [
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CCC5.n15cc(S(N)(=O)=O)cc12.C42=O.O46.C6C7.O73.C3C | [
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CC3.O43.C45=O.c15cc(B(O)O)c2c(n1)C1CCC(C2)O1 | [
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CC[C@@H](C)N=C(O)[C@H]6CC.N467.C78.c18ccc(Cl)cc1.C4(=O)C3.N325.c15cccc(C)c1.S2(=O)(=O)c1ccccc1 | [
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Cc1ccc4cc1.C54=O.N15CC[C@@]2(C[C@H]2C(O)=NC6C1.c16cccs1 | [
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O=C4O.[C@H]14COC(=O)N13.C35.c15ccc2c(c1)N=C(O)CO2 | [
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CC3.N34.C4C(C)S1(=O)=O.N51.C5C2(CC)CC.S2C | [
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C=CC5.O54.c14ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1 | [
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N#C[C@@]1(C(=N)O)[C@@H]2C=Cc3ccccc3N2[C@H]5[C@@H]16.C54=O.c14ccc(F)cc1.c16cccnc1 | [
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OC(C=4=Nc1cncnc13.C=4c1cccc2cccnc12.n13cccn1 | [
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CCC5.C154CCCN6C1.C4O.C68=O.c18cccc7c1.C97.n19nc(C)cc1C | [
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Cn1cc7cn1.C7(=O)C5.C15CCCN16.C68=O.c18ccc4cc1.c14nc[nH]n1 | [
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CC3.O34.C4CS1(=O)=O.N51.C5C(C)(O)C2.N2(C)C | [
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C[C@@H]3N=C(O)C4.N456.c16ccc(Cl)cc1Cl.S5(C)(=O)=O.c13ccc2c(c1)CCC2 | [
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O=C4O.C14(N=C(O)c2cccc5c2)CCSCC1.N15CCCS1(=O)=O | [
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CC3.c13ccc4c6c1.O4C.N56.c15cc(C#N)ncn1 | [
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OC1=NF.C1(F)F | [
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CC6.O56.C53=O.c13ccc2c(c1)C(=O)C(C7=C(C)[NH2+]2.N74C.C14CCCCC1 | [
357.21726920809004,
0.5238095238095238,
5,
2,
3,
5,
26,
5,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
O=C68.C18CCN7CC1.S7(=O)(=O)c1ccc2ccccc2c1.N16CCCC15.C54.c14cccc(F)c1 | [
480.188292008,
0.37037037037037035,
5,
0,
5,
7,
34,
5,
0,
0,
2,
2,
3,
0,
3,
0,
2,
2
] |
CO%10.c1%10ccc4cc15.N14CCN7[C@@H]8C1.C7(=O)CC%11.c1%11cnc[nH]1.C86.c16ccccc1.O95.C19CCCC1 | [
488.27874101199995,
0.4482758620689655,
7,
1,
5,
7,
36,
9,
0,
1,
1,
2,
2,
1,
3,
1,
1,
2
] |
Cn1cc5c2ccccc21.C54C[N+](=O)[O-].c14cn(C)c2ccccc12 | [
333.147726848,
0.2,
5,
0,
4,
5,
25,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
O=C5O.c15c[nH]c(=NC2CCOC4C2)cn1.c14ccccc1 | [
299.1269914040001,
0.3125,
6,
2,
3,
6,
22,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O43.c13ccc(S(=O)(=O)N/N=C/c2ccc(O)c(Br)c2)cc1 | [
397.99359006000003,
0.13333333333333333,
6,
2,
2,
8,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C(O)C2.O25.c15ccc3cc1.N43.C4(=O)CCCCl | [
271.06113560800003,
0.3333333333333333,
5,
2,
1,
6,
18,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC57.S53.c13n[nH]c(=NC6s1.c16ccco1.c17ccc4cc1.C4(F)(F)F | [
385.053038728,
0.25,
4,
1,
3,
9,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCCCCC[C@@H](N=C(O)[C@H](C%11N=C(O)c1csc5n1)C(O)=N[C@@H](C8C%10=O.S%113.c13ccccc1.[C@H]25C[C@@H]6C(C)C.N96C.C9(=O)C[C@@H](C)CC.O72.C7(C)=O.c18ccccc1.N1%10CCN4CC1.C4(=O)CCC(C)(C)S | [
1063.530875552,
0.6,
15,
3,
4,
18,
73,
29,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1ccnc(C)c13.O63.C6C(=O)[C@H]([C@@H](O)C[C@H](C2C4=O)C5(N)N.c12ccccc1.O47.C7(C)(C)C.c15ccccc1 | [
547.304621412,
0.40625,
8,
5,
3,
8,
40,
12,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC57.N56.c16cnn4c1.c14ncccc1C#N.c17ccc3cc1.n13ccnc1 | [
355.15454354400003,
0.1,
7,
1,
4,
7,
27,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CCCCC9.c19ccc(S3(=O)=O)cc1.N43.C145CN7C1.C5C6=O.O68.C8C.C7(=O)O | [
412.16680761599997,
0.5789473684210527,
8,
2,
2,
9,
28,
10,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO4.c14ccccc1C=NN=C(O)c1c3noc1C.c13ccccc1 | [
335.126991404,
0.10526315789473684,
6,
1,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO%15.C%15C%16.O%16CO%11.c1%11ccc(C=%17cc1%14.C=%17C=5.C=5C%12=O.N1%12CCN9CC1.C9C%10.O%108.C846.c14ccccc1.c16ccccc1.O%14CO%13.C%13C7.O7C | [
660.341066496,
0.39473684210526316,
10,
0,
4,
10,
48,
21,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
Cc1ccc3cc1.C3CC(O)=NNC4=O.c14ccc(Cl)cc1 | [
316.097855464,
0.17647058823529413,
4,
2,
2,
5,
22,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C#Cc1cc%15cc%20c1.O%13%15.C%13C%17.O%17%19.C%19C%11.O%118.C8C%14.O%146.C6C%18.N1%18C(=O)C=CC1=O.O%12%20.C%12C%16.O%16%10.C%10C4.O45.C5C3.O37.C7C9.N19C(=O)C=CC1=O | [
644.25812472,
0.5,
14,
0,
3,
14,
46,
26,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
C=C(C)O3.C13CC2CCC(C1)S2 | [
184.092186132,
0.8,
1,
0,
2,
2,
12,
2,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CN4.C14CCCC13.O32.c12cc(F)ccc1C | [
223.137242416,
0.5384615384615384,
2,
1,
2,
3,
16,
3,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO5.C54=O.C14CN7C[C@@H](C)O1.C7CC3.c13ccccc16.O6C | [
307.17835828,
0.5882352941176471,
5,
0,
2,
5,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C4O.c14cn3cn1.c13ncc([N+](=O)[O-])cc1Cl | [
267.99993232,
0,
8,
1,
2,
9,
18,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(C)[Si]543.[GeH2]5[Si]67C(C)C.C6(C)C.C7(C)C.C4(C)C.C3(C)C | [
390.21933226799996,
1,
0,
0,
0,
3,
21,
8,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C[C@H]8C(O)=NC6.c16ccccn1.N789.C9%10.c1%10ccc(F)cc1.C7(=O)CC5.c15ccc(S4(=O)=O)cc1.N43.C13CC1 | [
538.205004692,
0.32142857142857145,
8,
2,
4,
10,
38,
12,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
Cc1sc(N=C(O)C5c(C#N)c1C.N15CCN4CC1.C14CC1 | [
318.151432324,
0.625,
5,
1,
3,
6,
22,
4,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
Cc1ccc5cc1.N15C(=O)c2nc3ccccc3n2C[C@]1(C)C(O)=N[C@H]1CC[C@H](C)CC1 | [
430.2368762,
0.4230769230769231,
6,
1,
5,
6,
32,
3,
0,
1,
1,
2,
2,
1,
3,
1,
0,
1
] |
Cc1nc(S)sc13.C3C([O-])=N[C@H]24.c14ccc(Cl)cc1.c12nccn1C | [
391.0459543919101,
0.23529411764705882,
5,
0,
3,
8,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCC7.O7%10.c1%10ccc6c(F)c1F.O96.C95.C15CCC(C2CCC%11CC2)CC1.c1%11ccc8cc1.C8CC | [
484.315287024,
0.6129032258064516,
2,
0,
4,
4,
35,
10,
0,
2,
0,
2,
2,
0,
2,
2,
0,
2
] |
CCC8CO.N84.C43.c13cccc7c1.O57.c15nnnn16.c16ccccc1.Cl | [
375.146202624,
0.2777777777777778,
7,
2,
3,
8,
26,
8,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O53.C54=O.C14Oc2c6cccc2N=C1O.O6C | [
251.079372516,
0.3333333333333333,
6,
1,
2,
6,
18,
3,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CC(C)(C)C5=O.O56.C64.C143CC2CCC(C1)N27.c13cncc(Cl)c1.C7C(F)(F)F | [
418.163490412,
0.7,
4,
0,
3,
8,
28,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
Cc1c4cc5n13.C4(=O)O.c15ccncc1.C3(C)C | [
244.121177752,
0.2857142857142857,
4,
1,
2,
4,
18,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN1C.C\1=C\C=O | [
99.068413908,
0.4,
2,
0,
0,
2,
7,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CN1CCC3C1.C3N=C(O)C4.S45.c15cc(Cl)ccc1Cl | [
332.051689556,
0.5,
3,
1,
2,
6,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C[C@H](N)[C@@H]3O.c13ncc2n1CCOC2 | [
197.11642672,
0.6666666666666666,
5,
3,
2,
5,
14,
2,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CN5C.[C@@H]56C[NH+]=C(O)N1CCN3CC1.C34.c14ccc(Cl)cc1.c16ccco1 | [
391.18953023609,
0.45,
6,
2,
3,
7,
27,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
O=C7NN=C(O)C5.O56.c16ccccc1F.c17ccc3o1.c13cccc4c1.C4(F)(F)F | [
422.088969808,
0.1,
6,
2,
3,
10,
30,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccc7cc1.[C@@H]17CC(O)=NC2=C1C(=O)C[C@H]4C2.c14ccc6cc1.C6(C)(C)C | [
403.214743788,
0.38461538461538464,
4,
1,
4,
4,
30,
3,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
O=C6C5.S54.c14nnc3n17.c13cccs1.c17ccccc1.c16ccc2c(c1)OCO2 | [
421.05548333999997,
0.09523809523809523,
6,
0,
5,
8,
29,
6,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
CCCCCCCCC=5.C=5CCCCCCCC4=O.O43.c13cc2[nH]ccc2cc1O | [
413.292994108,
0.5769230769230769,
4,
2,
2,
4,
30,
16,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C4CCC3=O.c13cccs1.N46.c16ccc(S5(=O)=O)cc1.N15CCCCC1 | [
406.102099184,
0.3684210526315789,
6,
1,
3,
8,
27,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
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