input
stringlengths 7
3.57k
| mc_labels
sequence |
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CCC(CC)(C=1C(=O)O)C(=O)O.C=1C(C)C | [
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CC2(C)C.c12ccccc1N=C(O)C4.O34.C3(=O)C=5.C=5c1cccc([N+](=O)[O-])c1 | [
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28,
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CO2.c12ccc(Cl)cc1C#Cc1cc(F)c(O)c(Br)c1 | [
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[C-]#[N+]4.C4(C)(C)CCCCCCCCCCN=C(S)N3.c13ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 | [
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O=C3O.c13c[nH]c2cc([N+](=O)[O-])ccc2c1=O | [
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Cc1ccccc13.C3S7(=O)=O.[NH2+]57.C5[C@@H]64.c14cccs1.N6(C)C | [
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CC4.c14c3ccc2cc(S)sc12.C3Br | [
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CC1(C)C=CC3O1.c13ccco1 | [
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CC3.c13cc2c(F)cc4cc2[nH]1.O4C | [
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ON=C43.c14c(Cl)c[nH]c2nccc1-2.C13CCCCC1 | [
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CC5(C)C.c15ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc3cc1.C364.c16ccccc1.c14ccccc1 | [
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CO5.c15ccc(N=C(O)c2ccc(F)c(S6(=O)=O)c2)c4c1.N16CCCCC1.O4C | [
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Cc1cc8c(C)n14.C58=O.N15CCC3CC1.C3C7=O.N7(C)C.C46.c16ccccc1 | [
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CC4.O54.C5(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(I)c3O)c(=O)n2[C@@H]1c1ccc6cc1.S6C | [
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CO4.c14ccc2c(c1)CC[C@H]3[C@H]2N.N3(C)C | [
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CO3.c13ccc2c(c1)CCCC2CN=C(O)c1cccc2c1oc(=O)n2C | [
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CCC(O)=Nc1cc(N=C(O)C2CCN4CC2)ccc15.C4C(O)=Nc1ccc(Cl)c(C(O)=NC)c1.O5C | [
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CO6.C6(=O)C1=C(C)N=C2SC=C(CC(O)=N[C@H]3C[C@H]4CC[C@@H]3C4)N2[C@@H]15.c15ccc(Cl)cc1 | [
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CO4.C4(=O)C1=C(O)CC(C)(C)c2cn(C)c3cccc1c23 | [
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CCC4.O46.c16ccccc13.O53.c15ncc(Br)cc12.C2N | [
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Cc1c(C(O)=Nc2ccc6c(F)c2)c(=O)n7n1C.O65.c15ccnc2[nH][nH]c(=N[C@H](C)CO)c12.c17ccccc1 | [
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O=C57.N56.C64.c14ccc(Cl)nc1.c17n[nH]c3c1Br.C13CC1 | [
353.988300784,
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CC2.n12nc(C)cc13.C3(=O)NN=C(O)CCC(C)C | [
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Cc1cccc(C(O)=N[C@@H](C3=O)C(C)C)c1.O32.C2C(O)=NC(=N)O | [
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Cc1ccc8cc1.O58.C5C7=O.N76.c16ccc(C2=CSC3=NCCN23)cc1 | [
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CC1=C2[C@@H](N=C(O)CS[C@@H]24N(C2=NC=NC3=NC=N[C@@H]32)N1.c14ccccc1Br | [
457.03204123200015,
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N#Cc1ccc(=NC7[nH]c1.c17ccccc14.C54.O56.C63.c13ccccc1 | [
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Cc1nnc5o1.c15cccc8c1.N89.C19CCN7CC1.C76=O.c16ccccc1Cl | [
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CC6.O46.C4(=O)C=3.C=3C=2.C=2C(C5N=C(O)O7.c15ccccc1.C7(C)(C)C | [
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CC1=N/C(=C2\NN=C(C3CCC3)O2)C(C)=C1S5(=O)=O.N54.c14cc(C)ccc1F | [
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O=S2(=O)C1CC1.N52.C5CC3.O34.c14ccc(F)cc1 | [
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CO5.C5CN=c1[nH]c(C)cc(=NCC4[nH]1.c14c[nH]c2ccccc12 | [
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CO4.[C@H]14/C=C\C=C(/C)C(O)=NC2=CC(=O)C(N3=C(C[C@@H](C)C[C@H]5[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]16C2=O.C3CCCCC(=O)O.O5C.O6C(=N)O | [
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CC(C)C6.N64.c14cc2c(cc17N=C(O)CC(c1cccc5c1)=N2.C7(F)(F)F.n15ccnc1 | [
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Cc1ccc7cc1.c17cn2c8csc2n1.C8C%10.N9%10%11.C%11C6.N16CCOCC1.C95=O.c15ccc%12cc1.C%12(F)(F)F | [
542.1963318280001,
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Cc1ccc(C)c4c1.S74.C75.c15cccc8c1.C68=O.N16CCC(C(=N)O)CC1 | [
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CC3C.c13nc4cc6n1.C6(=O)O.N45C.[C@H]15CCS(=O)(=O)C1 | [
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Cc1cc9nc5n1.O9%10.C1%10CCN6CC1.c16ccc7cn1.C87=O.N18CCCC1.N5(C)C | [
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Cc1cn(C)c5n1.[C@H]15CCCN14.C43=O.c13cc(=O)n(C)c(=O)n1C | [
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CO6.C6C5.N15C(=O)C=8N=C1[S-].C=8c1ccc4o1.c14cccc7c1.C7(=O)[O-] | [
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CC6.c16ccc3cc1.N53.[C@@H]54P1(=O)OCCCO1.c14ccccc1 | [
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CC3.N13CCN=C(O)C14.C4C5=O.N56.c16cc2c(C)cc(=O)oc2cc1C | [
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CC1(O)CCCN4C1.C4C1=Cc2cc(Cl)cc(Cl)c2OC1 | [
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CC(C)C5.c15cc4c2c(N)c6sc2n1.C4(F)(F)F.c16ccncc1 | [
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CC4N=C(O)C6.O56.C5(=O)C7.C127CC3CC(CC(C3)C1)C2.c14ccccc1 | [
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CO6.c16ccc8c%10c1.O8C(F)F.C3%10.N3C(=N)N7.C75.c15ccc9c4c1.O9C.O4C | [
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Nc1cncc4n1.c14cc(F)c2ncccc2c1 | [
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Cc1onc3c16.c13ccccc1.c16nnc8o1.C58.N57C.C74.c14ccccc1Cl | [
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CC4.c14ccccc1N=C(O)C[NH+]=C(O)C3.N13CCC[C@@H]12.C2C(C)(C)C | [
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CO3.c13c4cccc1F.C124CCC1.C2N | [
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N=C(O)C1CCN6CC1.C65=O.c15ccc7nc1.n17cnc2ccccc21 | [
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O=S4(=O)c1ccccc1.N43.c13cccc(C(O)=NC[C@H]5O)c1.c15ccccc1 | [
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CC3.O53.C5(=O)[C@H](O)C6.c16cc4ccc1F.c14nccn1C | [
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OC(=NC1CCN4CC1)N=c1[nH]nc3s1.C14CCC1.C13CCOCC1 | [
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N=C1CCC(=N)N14.c14ccc3cc1.N13C(=O)CCC1=O | [
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CO6.c16ccc5cc1.[C@H]5(C)N=C(O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N | [
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CC8.N843.C4C.S3(=O)(=O)c1ccc7c(C)c1.O57.C5C(O)=N[C@@H](C)CC6.c16ccccc1 | [
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CC7.O67.C68=O.c18cc2c(=O)n3ccccc3nc2n4/c1=N\C5=O.C4C(C)C.c15c(F)cccc1F | [
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CO3.c13ccc(N=C(O)N2C)cc1F.C2C(O)C(F)(F)F | [
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CCC52.N35.C3(=O)C(O)=Nc1ccc4cc1.O4C(F)F.C12CCCO1 | [
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Cc1cc(C)n5n1.C5C(O)=Nc1nnc4s1.C46.c16ccc(F)cc1 | [
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C3.[C@H]13NCCC[C@@]12CC(O)=N2 | [
154.110613068,
0.875,
3,
2,
2,
3,
11,
0,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
O=C5C1=C(O)C(=O)N3[C@@H]14.C36.c16ccco1.c14cccc([O-])c1.c15ccco1 | [
364.0826607479099,
0.1,
7,
1,
4,
7,
27,
5,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
Cn1[nH+]cc2c1CCC[C@@H]2N=C(O)N1CCN4CC1.C43.c13ccc(Cl)cc1 | [
388.18986458409,
0.5,
6,
2,
4,
7,
27,
3,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
NC1C=CC=C2O1.C2=O | [
125.047678464,
0.16666666666666666,
3,
2,
1,
3,
9,
1,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
Cc1ccc3cc1.C73.N74.C4C5.O56.c16c(C)ccc(C)c1C | [
283.19361442,
0.3684210526315789,
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1,
2,
2,
21,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
N#CC4.O43.c13ccccc1C(O)=Nc1ccc2c(c1)OC(F)(F)O2 | [
332.06086324,
0.125,
6,
1,
3,
8,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC4.N45.C52(C#N)C6.N63C.C3(C)C.C12CC1 | [
209.18919773599998,
0.9166666666666666,
3,
1,
1,
3,
15,
6,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
Cn1nccc13.C3CN=C(O)N5.C56.C164CCCC1.c14ccccc1 | [
326.210661452,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
Cc1ccc4c(C)c1.n14nc2c(c16C[S@](=O)C2.N56.C57=O.c17cccc(Cl)c1 | [
399.080825496,
0.2,
5,
1,
4,
7,
27,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO4.c14cc([C@@H]2c3sc(O)nc3SC3C(=O)N5C(=O)C32)ccc17.C5C(=O)O.O67.C6C(C)C | [
478.0868430439999,
0.42857142857142855,
9,
2,
4,
11,
32,
7,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCCCCCCCCCCC3=O.N312.C1CC4.N4(C)C.C2(CC(=O)O)C(=O)O | [
400.29372237999985,
0.8571428571428571,
7,
2,
0,
7,
28,
18,
0,
0,
0,
0,
0,
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0,
0,
0,
0
] |
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]13.C3CC=6C.C=6C4=O.O45.C5[C@H](O)CO | [
378.27700969599994,
0.782608695652174,
4,
2,
2,
4,
27,
7,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CC1(C)C2=C(C=CCC2)c2ccc%10cc21.N%10%13C1=CC(N2CCN%14CC2)=C(c2ccc8cc2%15CC1.c1%14ccccc1.N87%11.c17ccc9cc1.c19ccccc1.c1%11ccc2c(c1)C(C)(C)c1ccccc1-2.N1%15CCN(C2=C3CCC=C[C@H]32)CC1.c1%13ccc%12cc1.c1%12ccccc1 | [
1210.660096624,
0.2413793103448276,
6,
0,
17,
6,
93,
13,
0,
6,
2,
8,
9,
0,
9,
0,
2,
2
] |
C[C@@H]1CN4C[C@H](C)O1.C43=O.c13cc5nc(N)c1.C5(C)(C)C | [
291.19467704,
0.625,
5,
2,
2,
5,
21,
1,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
N=C(O)c1cccc3c1.C73.N578.C86.c16ccccc1.C5(=O)C4.C14CCC1 | [
336.183778008,
0.3333333333333333,
4,
2,
3,
4,
25,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CO4.c14nn(C)cc1C(O)=NC3.c13nc5nc6n1.N5(C)C.N16CCCCC1 | [
374.21787207200003,
0.5882352941176471,
10,
1,
3,
10,
27,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5C.N57.C79.c19coc3c1.C83.N84C.C4(C)C6.c16cccs1 | [
306.176584452,
0.5294117647058824,
3,
1,
2,
4,
21,
8,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.N46C.C6C7.N73.c13ccc2c5c1.C2(=O)O.C5(F)(F)F | [
290.124212444,
0.46153846153846156,
4,
2,
1,
7,
20,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1nn(C)c(Cl)c1C(O)=NCC2.N32.C34=O.c14ccc(F)cc1 | [
338.094581652,
0.26666666666666666,
6,
2,
2,
8,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC=3C=2C(=O)[O-].C=3C(=O)[O-].C=2c1ccc(Br)cc1.[Na+].[Na+] | [
353.94795942800005,
0.07692307692307693,
4,
0,
1,
7,
20,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1ccccc14.c14nc(C(O)=NCC3cs1.N32.S2(C)(=O)=O | [
339.07113340399997,
0.2857142857142857,
6,
2,
2,
8,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C3.C13c2cc(N)ccc2CCc2ccc(N)cc21 | [
238.146998576,
0.25,
2,
4,
3,
2,
18,
0,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
C=C(C)C2N.c12cc(Br)c(Br)s1 | [
308.8822444880001,
0.25,
1,
2,
1,
4,
12,
2,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO5.c15cc6c7c2c(N=O)ccc(NO)c12.[C@H]86CC=3.C=3(C)C.S84.C4CC(C)C.O7C | [
432.20827850399996,
0.4782608695652174,
6,
2,
2,
7,
30,
11,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.O64.c14ccc(C=7F)cc1.C=7(F)c1ccc2cc5ccc2c1.C5C | [
338.1482217,
0.18181818181818182,
1,
0,
3,
3,
25,
5,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CC5.O56.C64.C143CCC1.C3N=C(O)c1oc7nc1C.C7C | [
280.178692628,
0.7333333333333333,
5,
1,
2,
5,
20,
7,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CCC4.n14cc(N=C(O)c2cccc3c2)cn1.C3S(C)(=O)=O | [
321.11471246800005,
0.3333333333333333,
6,
1,
2,
7,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Sc1nnc3o1.C3C4.O4N=C(c1ccccc1)c1ccccc1 | [
325.08849771999996,
0.11764705882352941,
5,
0,
3,
6,
23,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC(=N)c1c2cc[nH]c1=N.N32.C3(C)C | [
192.13749651199998,
0.4,
4,
4,
1,
4,
14,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC(C)C3.n13nc(C(O)=NNC(S)=NC2CCCC2)c2ccccc2c1=O | [
387.17289604,
0.47368421052631576,
7,
2,
3,
8,
27,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
N#Cc1cccc6c1.C6(=O)N=C1[C@H](O)C(=O)[C@@H](O)[C@@H]2N=C(O)c3c(cc4c(c3O)OCO4)[C@@H]12 | [
449.08591443999995,
0.22727272727272727,
11,
4,
5,
11,
33,
1,
0,
1,
2,
3,
2,
0,
2,
1,
0,
1
] |
CO8.c18cccc6c1.C76=O.N794.C9CC5.N15CCOCC1.c14nc2c(C)ccc(C)c2s1.Cl | [
475.1696405,
0.4166666666666667,
6,
0,
4,
8,
32,
7,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
N#Cc1ccc(S4(=O)=O)cc1.N14CCC[C@H]13.C3C5.c15ccccc1 | [
340.12454888,
0.3157894736842105,
4,
0,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C3.C13CC2CCCN12 | [
111.10479941599999,
1,
1,
0,
2,
1,
8,
0,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC1(O)CCN6CC1.S6(=O)(=O)c1ccc7cc1.c17c5cc(N=c2[nH][nH]c(=N)[nH]2)cc1Cl.C5(F)(F)F | [
530.1114719040002,
0.3333333333333333,
9,
5,
4,
14,
35,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC5.[C@H]15OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H]8[C@](C)(O)C[C@@H](C)/C(=N/O4[C@H](C)[C@@H](O)[C@]1(C)O.O68.[C@@H]16O[C@H](C)C[C@H]3[C@H]1O.N3(C)C.[C@H]14[C@@H](O)[C@H]7O[C@H]9[C@H]1O.O7C.C9O | [
766.4463194120002,
0.9444444444444444,
17,
8,
3,
17,
53,
8,
0,
0,
3,
3,
0,
0,
0,
0,
3,
3
] |
CC3.O32.c12ccc4cc1F.C4(=O)S | [
200.030728748,
0.2222222222222222,
2,
0,
1,
4,
13,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CS3.C3C4.N14CCCN5CC1.C15CCCC1 | [
242.18166983199998,
1,
2,
0,
2,
3,
16,
4,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
C[C@H]45.c15ccc(Cl)cc1Cl.N4(C)C(O)=N[C@@H]1CCCN3C1.c13ncccn1 | [
407.12796571600006,
0.42105263157894735,
6,
1,
3,
8,
27,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
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