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3.57k
| mc_labels
sequence |
|---|---|
CS3(=O)=O.N13CCCC[C@@H]1C(O)=Nc1nc2c(Br)cccc2s1 | [
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N#Cc1ncn3n1.c13cccnn1 | [
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CO6.c16ccc5cc1.N75C(O)=Nc1ccc(Cl)c(Cl)c1.C7CC3.N34.S4(=O)(=O)c1c(C)cc(C)cc1C | [
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CC3.O63.C64=O.[C@@H]14CCCN7C1.C75=O.c15cc(Cl)ccc1O | [
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CC4N=C(O)c1cc5nc(O)c1.C15CC1.c14ccc3cc1.O63.C6C(F)(F)F | [
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N=NOCN3.C32.c12ccc([N+](=O)[O-])cc1 | [
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CO7.C7C5.c15noc6n1.[C@H]16CCCN4C1.c14nccnc18.O8C | [
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C#CC2O.c12ccc(Cl)s1 | [
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Cc1cc(C)n5n1.C5[C@H]6C.[NH2+]63.C34.c14ccsc1 | [
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Cc1nnnn15.c15cc3ccc1F.N63.C6C(O)=NCC4.c14ccccc1 | [
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Cn1c(=O)cc5c2cc7ccc21.C5C8.c18ccc(Cl)s1.C176OCCO1.c16ccc(Cl)cc1 | [
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CC3.c13ccccc12.c12nc(N(C)N)nc(=O)n1C | [
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O=C6C1=CCCCC1.N16CC[C@H]2OCC[C@]24C1.C34.O35.c15cccnc1 | [
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CC5(C)C.O5C(O)=NCCN=C(O)[C@H]1CCCN3C1.C34.c14ccccn1 | [
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C=S(=O)(c1ccc(/C(=N\O6C(O)=Nc2ncc4s2)cc1)C1CC1.[C@@H]16CCOC1.S45.C15CCNCC1 | [
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CCCC3C.O32.c12cc(C(=N)NO)ccn1 | [
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CC1(C)CCC6O1.C76.N74.C45.c15cccc(N=C(O)c2ccccc2Cl)c1 | [
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CCC6.O67.c17ccc4cc1.N34.C35C.c15ccc(F)cc1Br | [
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CN=C(O)N=C(O)[C@@H]2C.O32.C3(=O)[C@@H](C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | [
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C[C@H]3N=C(O)[C@@H]1CSCN14.C42=O.c12ccccc1.c13ccc(O)cc1 | [
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O=C3C1=NO[C@@H]2C1.C2Cl.c13ccccc1 | [
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CC8.N834.C3C.C4CC[C@@H]6C.N76.C7%10=O.c1%10cc2cccnc2n5c1=O.C59.c19ccc(F)cc1 | [
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CO5.c15ccc7cc1.C7CC8=O.N18CCCC%10C1.c1%10nnc2n1CCN9C2.C96=O.C16CC1 | [
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CO5.c15ccc(Cl)cc13.C23.N24C.C4C(O)=NCC(C)C | [
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CO/C=C(\C5=O)c1ccccc13.O5C.C23.O24.c14ccc(Br)cc1Br | [
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Cc1nc6cn15.c16nc4c2ccccn12.C74=O.N79.C9C8.c18ccccn1.C5%10.c1%10ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | [
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CC2.N12CCC=C(C(=O)C(C)(C)C)C1 | [
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CO3.c13ccc(I)cc1C=4.C=4(C#N)C5=O.O52.C2(C)C | [
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CCC=%16.C=%16CC=%18.C=%18CC=%17.C=%17CC=6.C=6CC=%10.C=%10CC=4.C=4CCC8=O.O83.C3C%14C5.O57.C17OC%15C(O)C(O)C1O.C9%15.O9%12.C1%12OC%13C(O)C(O)C1O.C%13O.O%11%14.C%11(=O)CCCCCCCCCCCCC | [
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CC(O)=Nc1ccc4cc1.C4N=C(O)C5.O53.c13cc(C)ccc1C | [
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CC7N=C(O)C(O)C(O)C6=O.N16CCCC14.c14ccccc1.c17ccc5cc1.c15ccccc13.C3(F)(F)F | [
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N=C(O)c1ccccc13.c13nnc4o1.c14ccco1 | [
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CCCC1.[C@H]1(C)B(O)O | [
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Cc1cccc6c1.c16nc7ncc15.N74.C14CCCC1.c15nc(C)c(C)o1 | [
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CCC5.n15c(=O)n4c(=O)c2c3c(sc21)COC(C)(C)C3.C4C(O)=NC[C@@H](C)O | [
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CC=6C.C=6CC5.C15(C)C=Cc2c(c3c(c4ccccc24)OC(C)(C)C(Br)C3)O1 | [
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CO4.c14ccc(F)cc1C1=NNC(=[NH+]C3SC1.c13ccc(F)cc1 | [
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CC8.O68.C6%10=O.c1%10[nH]c(C)c5c1C.C35.N347.C4C9.c19ccccc1.S7(=O)(=O)c1ccc(C)c(C)c1 | [
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CC1CCN7CC1.C7CN=C(O)N4.C45.c15ccc6c(F)c1.N16CCOCC1 | [
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CC=3C(=O)O.C=3(C)C(O)=NC4=O.N42.c12ccc(Br)cc1 | [
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Cc1ccc3cn1.C3(C)(O)C4.N42.C2(C)C | [
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CC4.n14c3nnc15.C15CN6CCO1.S6(C)(=O)=O.N13CCC(C)CC1 | [
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CCC=3.C=3(C)C6=O.N62.c12ccc4cc1.C4C(C)C5=O.O5C | [
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Cn1cc5c9n1.C75=O.N78.c18ccc6cc1.n16ccc4n1.C4(N)=O.c19ccc(F)cc1F | [
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C[C@@H]65.N67.C78.c18ccc4cc1.C4C#N.c15cccc3c1.N23.S2(C)(=O)=O | [
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Cc1cccc7c16.C57.N15CC2CN9CC2C1.C89=O.O8N1C(=O)CCC1=O.N16CCC(C)CC1 | [
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CCCC[C@H](N=C(O)[C@H](C4N=C(O)[C@H](CCC8N=C(O)[C@@H](C6N=C(O)[C@H](C3N=C(O)[C@@H]1Cc2ccccc2CN17C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](C5C(=N)O.c14c[nH]c2ccccc12.N8C(=N)N.c16ccc2ccccc2c1.c13cnc[nH]1.C7(=O)[C@@H](N)C9.c19c(C)cc(O)cc1C.c15ccccc1 | [
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CC4C.c14nnc(N=C(O)CC5s1.N15C(=O)c2ccccc2N2C(=O)CCC12C | [
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CCC7.N74.C45.c15ccc6nc1C.N16CCCC2CCCC21 | [
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CO5.c15cccc4c1.n14c(C)ccc3c1=O.C3(=O)O | [
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CC7=O.N17c2ccc(C3=CCN(C([O])=C(C)C)CC3)cc2N8C[C@@H]16.C84.c14ccccc15.C5O.C16CC1 | [
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CC1(C)CCC3CC1.O63.C65=O.c15cccc4c1.C4CN | [
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CCC5.C15CC2C(=O)C(c3cccc[nH+]3)=COC2CC14.O64.C6(=O)C([NH3+])CC(C)C | [
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CC(N=C(O)C4C5=O.n14cnc2c(oc3ccccc32)c1=O.N15CCCCC1C | [
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O=CCCC3.c13nc2ccccc2[nH]1 | [
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OC(=N[C@@H]1COC[C@H]14C13CCCCC1.N14CCOCC1.c13ccccc1 | [
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O=P(O)(O)O3.c13c[nH]c2cc(Cl)ccc12 | [
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CCC7.O74.c14ccc2[nH]c3c(c2c1)CCN6CC3.C65.c15ccccc1 | [
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c1cc2c(cc13CNC2.N13CCOCC1 | [
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CC8C.O84.c14ccc2c6cc(=O)oc2c1.C76=O.N75.c15ccc(S(N)(=O)=O)cc1 | [
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CCCC1=C(C6=O)C5N2C(=O)CSC2=N1.O64.C4C.c15ccc2c(c1)OCO2 | [
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1
] |
O=C9%11.N97.c17ccc%13cc1.C1%13S/C(=N/c2cccc(F)c2)N6C1=O.C6%10.c1%10ccco1.[C@@H]1%11CCCN14.C84=O.O85.C5%12.c1%12ccccc1 | [
612.184269248,
0.21212121212121213,
9,
1,
6,
11,
44,
8,
0,
0,
2,
2,
3,
1,
4,
0,
2,
2
] |
OC(=NCCC4C1CCN7CC1.c14ccco1.c17ccc6nn1.S65.c15cccc(F)c1 | [
440.1682252600001,
0.34782608695652173,
6,
1,
4,
8,
31,
8,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1nc3no1.C63.N67.C74C5.c15cccs1.c14cccs1 | [
305.0656541,
0.2857142857142857,
4,
1,
3,
6,
20,
6,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1ccc6cc1.c16[nH]n7c2ncc3nc4ccccc4c3c12.c17ccccc1 | [
360.137496512,
0,
4,
1,
6,
4,
28,
2,
0,
0,
0,
0,
3,
3,
6,
0,
0,
0
] |
CO5.C5(=O)C6.O62.c12ccc3cc1C=4.O3C.C=4C(=O)O | [
266.079038168,
0.23076923076923078,
6,
1,
1,
6,
19,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C3O.C13C5OCCN16.c15ccccc1.C64.c14ccccc1 | [
297.136493468,
0.2777777777777778,
4,
1,
3,
4,
22,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO3.c13ccc(C=5cc1F.C=5(C#N)C6=O.N64.c14ccc(S(N)(=O)=O)cc1 | [
375.06890514799994,
0.058823529411764705,
7,
3,
2,
9,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc(C)n5n1.c15ccccc13.N63.C64=O.c14n[nH]c(C)c1Br | [
373.0538222320001,
0.1875,
6,
2,
3,
7,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
NC3.C13CCCC12.N42.S4(=O)(=O)c1ccccc1Cl | [
288.069926464,
0.5,
4,
3,
2,
6,
18,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC(C4CCO.N43.C13CCOC2(CCC2)C1 | [
227.18852904,
1,
3,
2,
2,
3,
16,
5,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
O=C63.N67.c17ccc(F)cc1.[C@@H]13CC(=O)N4/C(=N/c2ccccc2)S1.C45.c15ccc(Cl)cc1 | [
467.0870537480001,
0.125,
5,
1,
4,
8,
32,
5,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
CC1(C)NC3C2C(O)=NC(=O)C214.c13ccc(Br)cc1.C4C1=COCO1 | [
406.05281918799994,
0.4444444444444444,
6,
2,
4,
7,
25,
3,
0,
0,
3,
3,
1,
0,
1,
0,
1,
1
] |
Cc1ccccc13.[C@@H]13CN4C[C@H]1C(O)=NC2.C4(=O)C(C)C.c12cccnc1 | [
365.21032710400004,
0.4090909090909091,
5,
1,
3,
5,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN2C.C2C3.N34C(O)=NCC5.C47.c17ccco1.O56.c16ccc(F)c(F)c1 | [
367.170748036,
0.3888888888888889,
6,
1,
2,
8,
26,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.n15c6nnc19.S46.C4C7=O.O78.c18ccc(N=C(O)c2cccs2)cc1.c19cccc(C)c1 | [
478.113332564,
0.16666666666666666,
7,
1,
4,
9,
33,
8,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CCCC3.c13nc4c5s1.C64.N6C.c15ccccc1 | [
260.13471964,
0.4,
2,
1,
2,
3,
18,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=CC2.C124CCCN15.C4C=C.C53.[C@@]13(O)CCC[NH+](C)C1=O | [
293.22235458809,
0.7058823529411765,
4,
2,
2,
4,
21,
6,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
Oc1nc(=NC3[nH]c2c1CSC2.c13cccnc1 | [
260.073182004,
0.25,
5,
2,
3,
6,
18,
2,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CC1CC=Cc2c1n8c1ccc(C3=CCC4C(=C3)c3cc7cnc3P4(=O)c3ccccc3)cc21.c18ccccc1.n17c2ccccc2c2ccccc21 | [
701.259599402,
0.10416666666666667,
4,
0,
11,
5,
53,
4,
0,
2,
1,
3,
5,
3,
8,
0,
0,
0
] |
CC(O)=Nc1ncc3o1.c13ccccc1 | [
202.07422756,
0.09090909090909091,
4,
1,
2,
4,
15,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCCCCCCCCCCCCCCCCC4=O.O42.C2[C@H]6C3.O53.C5(=O)CCCCCCCCCCCCCC(C)C.O16.C1(=O)CCCCCCCCCCCCCCCC(C)C | [
918.861541368,
0.9491525423728814,
6,
0,
0,
6,
65,
53,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C[C@@H]2C(O)=N3.c13cccc(F)c1F.[C@H]2(C)N | [
228.107419508,
0.36363636363636365,
3,
3,
1,
5,
16,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO6.C6(=O)[C@@H](C2N=C(O)O7.S23.C3584.c15ccccc1.c18ccccc1.c14ccccc1.C7(C)(C)C | [
477.19737947199997,
0.2857142857142857,
5,
1,
3,
6,
34,
8,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CCC(C)(O)CN=C(O)C3CC(C)C.N13C(=O)c2ccccc2C1=O | [
346.189257312,
0.5263157894736842,
6,
2,
2,
6,
25,
7,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
C=C(C=4CC/C(C=3CC)=C1/NC(CN)=CC(=O)N1NC.C=4C=2.C=2C.C=3CC | [
370.273261708,
0.4090909090909091,
5,
4,
1,
5,
27,
10,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
CC5.c15nc6cs1.C6C8.N78.C74=O.c14cc2c(s1)CCC2 | [
306.086055196,
0.4666666666666667,
3,
1,
3,
5,
20,
5,
0,
1,
0,
1,
0,
2,
2,
0,
0,
0
] |
CC[C@H](C4=O)C(=O)CC5.N512.C1CO.C2CO.N436.C3CO.C6CO | [
334.21038667999994,
0.8666666666666667,
8,
4,
0,
8,
23,
14,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC1CCCCC1N=C(O)C4C.N14CCC23C1.C2(F)(F)F.C3(F)(F)F | [
374.17928270799996,
0.9375,
3,
1,
2,
9,
25,
3,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
Cn1nccc12.N2C(O)=NN=C(O)c1cc(F)ccc1Br | [
355.0080149120001,
0.08333333333333333,
7,
3,
2,
9,
21,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
NC5.C165COC1.N6S(=O)(=O)N1C[C@H]4[C@@]3(N)C1.C4CCB(O)O.C3(=O)O | [
380.15370053999993,
0.9166666666666666,
11,
8,
2,
13,
25,
9,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
Cc1cc(C)c4c(C)c1.[C@@H]54C.N52.C2[C@H]3C.N3(C)C | [
248.22524889599998,
0.625,
2,
1,
1,
2,
18,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN42.C43.C13(O)CCOCC1.c12cc(F)ccc1N | [
254.143056068,
0.5384615384615384,
4,
3,
2,
5,
18,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N5(C)/C=N/c1cc(C)c4cc1Cl.O64.c16snc2cccc(Cl)c12 | [
393.046938524,
0.2222222222222222,
4,
0,
3,
7,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCCCCCCCCCCCCCCCC3=O.O32.C2CC(C)(CCCCCCCCCCCCCCCC)C1=NCCN1 | [
632.6219798,
0.9512195121951219,
4,
1,
1,
4,
45,
35,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
Cc1nn5c(C)c1N=C(O)C3.c15ccccc1.N63.C64=O.c14ccco1 | [
338.13789043599996,
0.16666666666666666,
7,
2,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7C.c17ccc%10cc1.C9%10.N895.C8(=O)CC6.c16ccc(S4(=O)=O)cc1.N14CCOCC1.C15CC1 | [
470.22392856799996,
0.5,
6,
0,
4,
7,
33,
9,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
Cc1cccc4n1.N64.C65=O.c15cc(B2OC(C)(C)C(C)(C)O2)ccn1 | [
339.175421964,
0.3888888888888889,
6,
1,
3,
7,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
IC1=NC4=IC3=N1.c14ccccc1.c13ccccc1 | [
471.89334432,
0,
2,
0,
3,
4,
19,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3.C13CCC2CC1.C2(N)CCC(C)C | [
211.22999992799998,
1,
1,
2,
1,
1,
15,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
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