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3.57k
| mc_labels
sequence |
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CN52.C54.c14ccc(Br)cc1.c12ccc(Cl)cc13.C3N | [
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C=C(NO)[C@@H]3[C@@H](C)O.N63.C65=O.c15ccc4cc1.c14ccccc1 | [
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CO6.C63=O.c13cc5ccc17.C5N=C(O)C14CCC1.C4C(C)C.O7C | [
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CO7.c17ccc5cc1S3(=O)=O.C65=O.N64.c14ccc(C#N)cc1.N3(C)C | [
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Cc1c4cccc1Cl.N4=C(O)CC3.C3(O)=N/N=C/2.c12cc([N+](=O)[O-])ccc1[O-] | [
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C=CC3.O63.C68=O.N18C[C@@H]5C[C@H]17.S5C4=O.c14ccccc1.C79.c19ccnc(C)c1 | [
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C=Nc1c(C=5ncn1C.C=5(C)c1cnc7nc16.N17CCC2(CCNC2)CC1.c16ccc(N)c(F)c1 | [
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C[C@H]2[C@@H]4O.N23.C3C5.O56.C6CO.c14ccccc1 | [
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Cc1cc4ccc16.N14CCCC1.N86.C8(=O)C3.O73.C7(=O)C=9.C=9c1cc(C)n5c1C.c15nccs1 | [
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CC7.O74.c14ccc(S%11(=O)=O)cc1%12.N%116.c16ccc5c8c1.O5C.O98.C19CCCC1.c1%12nc(=O)c2c(C)nc%10n2[nH]1.C%10(CC)CC | [
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CN%19C.C%19CCC[C@H](N=C(O)[C@H](C%18CC9=O)C(O)=N[C@@H](C%15C%12=O.S%18S7.C7(C)(C)C.O98.C84.c14ccc(N=[N+]=[N-])cc1.c1%15c[nH]c2ccccc12.O%12%13.C%13C5=O.N15CCC[C@H]1C(O)=N[C@@H](CCCCN=C(O)C1CSCN1%10C(O)=N[C@@H](CC(=O)S%11C%16=O.C3%10=O.O3%17.C%17%14.c1%14ccc(N=N)cc1.C%116.c16ccccc1.N1%16CCC[C@H]1C(=N)O | [
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OC6.C16CCCN15.c15nc2ccc(C(O)=NCC7cc2s1.O74.c14ccccc1 | [
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N#Cc1cc(F)c(S5(=O)=O)c(F)c1.N15CCOC4C1.c14ccc(F)cc1 | [
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CO4.C4C2.N23C.C3CCN=C(O)c1cc(Br)ccc1Cl | [
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CCCC6=O.O6%10.c1%10ccc(N=Nc2ccc5cc2)cc1N=Nc1ccc9cc1.C85=O.O84.C4(C)(C)C.C39=O.O37.C7(C)(C)C | [
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CC7.N17CC2CC1CN24.c14cc5nc6n1.c15cnc(=N)[nH]c1.N16CC2CC1C2 | [
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CC3N=C(O)c1ncnc2c1NCC(O)=N2.c13ncc(C=O)s1 | [
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CCN=C(N6N5.C64.C134CCSC1.N13CCOCC1.C5(C)CC | [
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Oc1ccc(Br)cc16.[C@H]16Nc2c4cccc2[C@@H]2C=CC[C@@H]12.O74.C75.[C@H]15CCCO1 | [
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CO2.c12ccc(C(O)=NCC(F)(F)CO)cc1F | [
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CC4.O45.C5%10.C1%10CCN7C1.C79=O.N98.c18ccc6cc1.c16nc(C)cs1 | [
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CO5.c15ccc4c(Cl)c16.C24.N23.C3(C(=O)O)C(C)C.O6C | [
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CC7C.N746.C4C[NH+]=C(O)C1CCN(C2=NC3=NC=NC(=O)[C@H]3S2)CC1.C65.c15ccco1 | [
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CO5.c15cccc4c1.C14CC(C(O)=Nc2cccc(C)c2C)NN1 | [
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Cc1ccc5c(C)c1.c15nc4cs1.C64=O.N63C.C3(C)CS(C)(=O)=O | [
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CCC5.c15cc3ccc16.O34.c14ccc(F)cc1.O76.C7CC8.O8%10.c1%10cccc9c1.C19(F)SC(=O)N=C1O | [
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CCCCCC(O)=NCCCC[C@](N)(C5=O)C(=O)CC[C@@H](N=C(O)[C@@H]9C)C(=N)O.N794.C7(C)=O.C14O[C@H]8[C@@H](O)[C@H]3[C@H]1N.C8O.O23.[C@@H]2(C)C(=O)O.O56.c16cccnc1 | [
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Cc1c3c(=O)n5n1C.[NH2+]63.[C@@H]6(C)C(O)=Nc1ccccc14.C4(C)C.c15ccccc1 | [
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CO4.C4CCN=C(O)C(C#N)C(=O)C=CS2.C23.c13ccco1 | [
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C4.c14nn3c2c1CNCCO2.C3 | [
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C[C@@H](O)C5.n15c3nc2ccccc21.[C@H]34N.c14cccs1 | [
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CCC(C)(C)C2=O.N12CCCC(C(O)=NC)C1 | [
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CC1CCCN5C1.C5C(C)N=C(O)N1CCC4C1.c14nc[nH]n1 | [
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O=C4C3.c13cccc(F)c1Cl.c14ccc2c(c1)OCCO2 | [
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CC(O)=Nc1ccc(C)c5c1.N65.C6(=O)C3=O.N34.C14CCCCCC1 | [
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CCC5.C5C4C.C4(C)(C)[NH3+] | [
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Cc1ccc2cc1.C32.O3[C@@H](N)S | [
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N#CC4.S43.C3C(O)=Nc1cnc2ccccc2n1 | [
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CC(C)[C@@H](C)N=C(O)C3.N13CCN2C(O)=NC[C@H]2C1 | [
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Cc1nnc9o1.c19ccc5cc1.N65.C68=O.N84C.C4C7.c17c(C)n[nH]c1C | [
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Cc1cncc5c1.[C@]15(C)Oc2ccccc2C(=O)[C@H]14.C64=O.c16ccco1 | [
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CCN=c1nc2[nH][nH]cc-2c4n1.O43.c13cc(F)cc(F)c1 | [
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NC1(C(O)=Nc2cccc4c2)CCCCC1.N14CCCS1(=O)=O | [
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OC(C6=Nc1ccc3c5c1.O67.c17cccc(F)c1.O34.c14ccc(F)cc1.C5(F)(F)F | [
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CN1NC3(C)NN(C)C1=O.c13ccccc1 | [
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CS6.c16ccc5cc1.C125CC3CC(CC(C3)C1=O)C2 | [
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Cc1scc4c1C.C4(O)=N3.c13cc(Br)c(=O)n(C)c1 | [
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CCC76.O78.c18ccc5cc1.C45=O.C14CC1.c16nc9no1.c19ccc(C(O)=NC2CCOC2=O)c(F)c1 | [
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C=CC5.O54.c14ccccc1C=NNC(O)=N/N=C/c1ccccc13.O23.C2C=C | [
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CCCCCCCCCCCC5.c15ccccc1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Pt+4] | [
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CC(C)C[C@H](N=C(O)O3C(O)=NS(=O)c1cc2ccccc2s1.C3(C)(C)C | [
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N#Cc1ccc5nc1.N15CCC[C@@H]14.c14ccc2c(c1)OCCCO2 | [
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CO3.c13ccc4cc1.C54=O.N15CCN=C1c1ccccc1 | [
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Cn1nc(I)cc12.C12CCN(C(O)O3CC1.C3(C)(C)C | [
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CCN=C(N7N3.C75.c15cccc4c1.C64=O.N16CCCCC1.C3C8CO.c18ccccc1.I | [
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C=C1C=8CC(O)CC1O.C=8C=5.C1=5CCCC2(C)C(C36CC3)=CCC12.C6C=7.C=7C(C)(O)C(F)(F)F | [
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OC(CCCCCCCCC(O)=Nc1cccc(N=C(O)C4c1)=Nc1cccc(N=C(O)C3c1.c14ccccc1.c13ccccc1 | [
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0
] |
CN4C.c14cccc5c1.C65=O.N16C2CCC1CC(Br)C2 | [
336.083725392,
0.5625,
3,
0,
3,
4,
20,
2,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CO5.c15cc(C(O)=NC4on1.C134CCOCC1.S3C | [
286.098728056,
0.6666666666666666,
6,
1,
2,
7,
19,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCCCCC5.N524.C23.c13ccncc1.C4C(C)C(=O)O | [
278.199428072,
0.625,
4,
1,
1,
4,
20,
10,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC4.O43.c13cc2c(cc1[Se]c1ccccc1)C=C([Se]c1ccccc1)C(C)(C)O2 | [
516.010672608,
0.2,
2,
0,
4,
4,
29,
6,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
C=CC1(C)C=C(C)n2ccc4[n+]2-c2ccc(C)cc21.c14ccccc1 | [
327.18557515609,
0.17391304347826086,
2,
0,
4,
2,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC5(C)C.c15nc6cs1.C76.O74.c14cc2c(cc1C=O)OCO2 | [
319.08782902400003,
0.375,
5,
0,
3,
6,
22,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC3.c13c[nH][nH]c1=NC4=O.C14C2C1(C)C.C2(=O)O | [
251.126991404,
0.5833333333333334,
6,
3,
2,
6,
18,
3,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CO9.C9%12=O.c1%12ccc%13c8c1.c1%13cc(Cl)c%10cc1C=7.O%10C.C=7c1ccc5c%14c1.O5C.c1%14cc%11ccc16.C1%11OCCCO1.O6C.O8C | [
630.2020457599999,
0.25,
8,
0,
5,
9,
45,
10,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
CO%10.c1%10cccc8c1.c18cc7no1.C167CC1.C96=O.N19CCc2ccccc2C1 | [
374.163042564,
0.30434782608695654,
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5,
5,
28,
4,
0,
1,
1,
2,
2,
1,
3,
1,
0,
1
] |
Cc1cc7cc(C)c1Cl.O67.C6C(O)=NN=C(O)C3C45.c13ccccc1.c14ccccc1.c15ccccc1 | [
512.186670468,
0.16129032258064516,
5,
2,
4,
6,
37,
9,
0,
0,
0,
0,
4,
0,
4,
0,
0,
0
] |
O=C4O.[C@@H]14C[C@@H]1C(O)=Nc1cccc5c1.C65.O63.C13CCCCC1 | [
317.162708216,
0.5555555555555556,
5,
2,
3,
5,
23,
6,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
CCCCCC(O)=Nc1cccc5c1.N45.C4C7=O.N17CCN=C(O)[C@H]18.C8C6=O.O63.C3CCC | [
460.2685702519999,
0.5833333333333334,
9,
3,
2,
9,
33,
13,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1cnn8c1.C8C9.N19CCC23CCN6C(Cc4cccc(O)c42)C3(O)CC1.C67.C17CC1 | [
436.2838263919999,
0.6538461538461539,
6,
2,
6,
6,
32,
5,
0,
2,
2,
4,
1,
1,
2,
1,
2,
3
] |
CC4.c14ccccc12.C23(N=[N+]=[N-])NN=C(C)C.c13ccccc1 | [
307.179695672,
0.2777777777777778,
5,
1,
2,
5,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C3O.N13CCc2cnccc21 | [
164.058577496,
0.25,
4,
1,
2,
4,
12,
0,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CC1=CC2C=C(C(O)=N[C@H]3CCCC[C@H]35NC2C=C1.N75.C76=O.c16nc2c(s1)CNC2 | [
425.18854610400007,
0.5,
7,
4,
5,
8,
30,
4,
0,
2,
2,
4,
0,
1,
1,
1,
0,
1
] |
CCC3.S3C(=O)C7C5.c15cc(O)nc2ccccc12.N67.C64=O.c14ccc(Cl)cc1 | [
428.096141212,
0.22727272727272727,
5,
2,
3,
7,
29,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC6.N63.C34C.C14CCN5CC1.c15cc(C)cnn1 | [
262.215746832,
0.7333333333333333,
4,
1,
2,
4,
19,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC(C)C6.N673.C74.c14[nH+]nc5o1.c15ccccc1Br.C3(C)C | [
352.10190087609,
0.5,
4,
1,
2,
5,
21,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc2c(c1)CCC1C2CCC2(C)C(=O)CC3C12.C3N | [
313.20417910400005,
0.65,
3,
2,
4,
3,
23,
2,
0,
3,
0,
3,
1,
0,
1,
2,
0,
2
] |
CCCCCC1=CCC/C1=N/N=C(O)C3.O32.c12ccc(Cl)cc1 | [
334.144805656,
0.4444444444444444,
4,
1,
2,
5,
23,
8,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CO%10.c1%10ccc%11c6c1.c1%11nc7c(C)o1.C87.N18CCN9CC1.C9(=O)C=%12.C=%12c1ccccc15.O5C.O6C | [
477.2263710919999,
0.3333333333333333,
8,
0,
4,
8,
35,
8,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO5.c15cccc([C@H]2c3cccn3CCN28c1.C8(=O)C7.N976.C94=O.N4%10.c1%10ccc(C)cc1.C16CC1 | [
458.23179081999996,
0.3333333333333333,
7,
1,
5,
7,
34,
6,
0,
1,
1,
2,
2,
1,
3,
1,
0,
1
] |
CC1OC2=CC=CC3(C)C2O1.N43C.C4(=O)O | [
225.10010796,
0.5454545454545454,
5,
1,
2,
5,
16,
1,
0,
1,
1,
2,
0,
0,
0,
0,
1,
1
] |
Cc1noc(C=3c1S4(=O)=O.C=3c1ccccc1.N14CCC[C@H](C(O)=NC2CCCC2)C1 | [
443.187877408,
0.4782608695652174,
7,
1,
4,
8,
31,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
Oc1ccc3cc1.c13ccc4c(Cl)c1.O4C(F)(F)F | [
288.016491836,
0.07692307692307693,
2,
1,
2,
6,
19,
2,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccnc5c1.C5[C@@H]3C.N63C.C6(=O)C4=O.c14cccn1C | [
299.163376912,
0.35294117647058826,
5,
0,
2,
5,
22,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.O56.C62CC4=O.c14cc(F)c(C)cc1F.O23.C3C | [
272.12240087600003,
0.5,
3,
0,
1,
5,
19,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC5.C156CCCN4C1=O.C6CC(=O)O.C4C9.c19cn(C7=O)c2ccccc12.O78.C8(C)(C)C | [
442.24677218799997,
0.56,
7,
1,
3,
7,
32,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC=9.C=9CC=%11.C=%11CC=%13.C=%13CC=%12.C=%12CCCCC5=O.O51.C1(C2C6.O82.C8(=O)CCCCCCCCCCCC=3.C=3CC=7.C=7CCCCC.O6P(=O)(O)O%10.C%10C4.[N+]4(C)(C)C | [
834.60073173009,
0.7083333333333334,
9,
1,
0,
10,
58,
40,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC3.N32C1=CC=C[C](N)C1.C2C | [
165.139173544,
0.5,
2,
2,
1,
2,
12,
3,
1,
1,
0,
1,
0,
0,
0,
0,
0,
0
] |
O=C1SC=4C(=O)N16.C=4c1ccc7cc1.N17CCOCC1.C65.c15cc2c(cc1Cl)OCO2 | [
458.07032038799997,
0.2727272727272727,
7,
0,
5,
9,
31,
4,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
N#CC1CCN4CC1.C43=O.c13cc(Br)ccc1N | [
307.032024168,
0.38461538461538464,
4,
2,
2,
5,
18,
1,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC1CCCC3C1.N53C.C5C4.c14ccc(N)cc1 | [
246.20959883199998,
0.625,
2,
2,
2,
2,
18,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
c1ccc6nc1.c16nc5cs1.C75.N74.C14CCSC1 | [
277.07073948,
0.38461538461538464,
3,
1,
3,
5,
18,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC(C)CCS3(=O)=O.N13CCN5CC1.C54=O.c14cccc(O)c1 | [
340.14567824799997,
0.5625,
6,
1,
2,
7,
23,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N=C(O)[C@@H]1CCCN14.c14nc3nc2n[nH]cc12.c13ccccc1 | [
308.138559132,
0.25,
7,
3,
4,
7,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7C.O67.C6(=O)[C@H](C)CC(=O)[C@@H]3C4.c14ccccc1.c13ccc5cc1.c15ccccc1 | [
414.21949481999997,
0.2857142857142857,
3,
0,
3,
3,
31,
9,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CCC3.n13nccc14.C54.N52.C2C(O)C(=N)O | [
226.142975816,
0.6,
6,
4,
1,
6,
16,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Cc1ccc8cn1.O8%10.c1%10ccc9cc1C.N%139.c1%13ncnc2ccc(N=C3NC4(CCN%12CC4)CO3)cc12.C%11%12=O.O%117.C7(C)(C)C | [
595.2907026639999,
0.36363636363636365,
11,
2,
6,
11,
44,
5,
0,
0,
2,
2,
2,
2,
4,
0,
2,
2
] |
Cc1cc([N+](=O)[O-])ccc14.N64.C6(=O)C3.N13CCN7CC1.C75=O.c15ccsc1 | [
388.12052612,
0.3333333333333333,
8,
1,
3,
9,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
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