input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO4.C146CCC1.C6C5=O.N15CCCC2(CN=C(O)C2)C1 | [
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CC6.C16CCCC(C)N14.C4(=O)C3C.c13ccc2cc5ccc2c1.O5C | [
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[N-]=[N+]=NO5.C5(F)(F)C8(F)Cl.O89.C93%10C(F)(F)F.O31.C1(F)(F)C6(F)F.O6C(F)F.O%104.C472C(F)(F)Cl.O7C(F)F.O2C(F)(F)F | [
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N#Cc1c[nH]c6c1.C56=O.N53.C3C4.c14ccc(S(N)(=O)=O)cc1 | [
318.078661308,
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O=C6C9.O9%10.c1%10ccc(S7(=O)=O)cc1.N17CCOCC1.N643.C4%11.c1%11ccccc1.[C@@H]3(C5C(O)=NC8.c15ccccc1.c18ccc(Cl)cc1 | [
661.201334552,
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Cc1ccc(N=C(O)c2ccc(C)c(N=C(O)C(C)N=C(O)C3CCN5CC3)c2)cc1F.C5C(O)=Nc1cc(C(=N)O)ccc1Cl | [
650.2419741519999,
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Cc1cccc3c1.O43.C4CCC(O)=NN=C(O)c1ccccc1F | [
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OCCCCCCCCCCC2.O2NO1.C1CCCCCCCCCCO | [
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CN6.c16ccc([N+](=O)[O-])cc13.C43=O.O45.C5C2=O.c12ccc(Cl)cc1Cl | [
382.012326844,
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Cc1cccc8n1.N78.C74.C14CCCN16.C65=O.c15ccc2nc[nH]c2n1 | [
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CC%11.N7%11.C78=O.c18cc6cn(C)c1=O.c16nn%12c4c1C.c1%12ccccc1.N4C(O)=N[C@@H]1CN5C[C@H]19.C5C%10.O%10C.c19ccccc1 | [
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CC(C)N=C(O)O4.C14CN5C1.C56=O.c16nc2cnccc2s1 | [
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CC(C)(C)C7C(=O)O.O7%10.[C@H]1%10C[C@@H]8C1.c18nc%11c2c(Cl)nccn12.c1%11cccc6c1.O96.C95.c15ccccc1 | [
519.19248412,
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1,
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C2.[C@@]12(Br)C(=O)OCC[C@@H]1Br | [
269.889103696,
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CC8.O68.C64=O.c14ccc7nc1.n17ccc2c5ncnc21.N95.C9(C)C | [
325.15387484800004,
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CC1(C)CCCC4(N)C1.C43.c13cccc(Cl)c1 | [
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CCC8.C18CCC6CC1.N16CCCC5C1.c15nc2cccc7c2[nH]1.C7(=O)O | [
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CCCCCCCCCCCC3.N324.c12ncnc(N=[N+]=[N-])n1.C14CC(C)(C)NC(C)(C)C1 | [
444.368893408,
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CO6.c16ccc5cc17.C5CCC8N=[N+]=[N-].c18ccnc4n1.n14ccnc1.O7C | [
379.17567291200004,
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CO6.[C@]126OC[C@@H]3CC[C@@H]5[C@]4(C)C[C@@H](O[C@]341)[C@@H]1C(=O)CC[C@H]2C1(C)C.O5[Si](C)(C)C(C)(C)C | [
464.2958010379999,
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5
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CO4.c14ccccc1S3(=O)=O.N63.C6C2.c12ccccc15.O5C(F)(F)F | [
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Cc1cc(C)n3c(=O)c1S(=O)(=O)c1ccccc1.C3C(O)=Nc1ccc(Cl)cc1F | [
448.0659839559999,
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Cc1ccccc14.S34.C3C(O)=NC[C@@H]2C.c12ccccc1 | [
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OC(CC5=NCCC4.n15cccn1.N14CCN3CC1.c13cccc(Cl)c1 | [
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Cc1c2cccc1N.N32.C13(C)CCOC1C | [
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CO6.c16ncc8cn1.c18[nH]nc2ncc(C(O)=N[C@H]3CCC(C)=CC[C@@H]35cc12.c15ccccc17.C7(F)(F)F | [
522.1991087,
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Cl.Cl.Cl.O=C6O.c16cc5nc2ccc(N=C(O)c3ccccc3)cc12.N15CCN4CC1.c14ccccc1 | [
560.114873764,
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1
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[N-]=[N+]=Nc1ccc5nc13.S56.c16ccccc1.S34.c14ccccc1 | [
336.050338384,
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CC6.O68.C89C[NH+]=C(O)c1cn4cc2c(=O)n%10nc1-2.C47.c17ccc(F)cc1.c1%10ccccc1.O95.C5C | [
479.20891001609,
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C[C@@H]1CN4CCN1C.C4C3.c13ccc(N)cc1 | [
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CN56.C57.c17[nH+]c4no1.C43.c13ccccc1.C16CC1 | [
244.14443861608999,
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CCC8.S8%10.c1%10nc9c2nc(O)n4c2n1.N95C.c15ccc6cc1.O6C.C47.c17ccc(C#N)cc1 | [
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CC8(C)C.c18cc2c3oc4ccc9cc4c3c3cc7cc4c5oc6c(c5c(c1)c2c43)C=C(c1ccccc1)CC6.c19ccccc1.C7(C)(C)C | [
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CC[C@@H]7N.C174CCC5CC1.c14ccc(F)cc1C.O56.c16cc2ccnc(O)c2cc1Cl | [
442.182334036,
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CN8C.C8C=6.C=6C(O)=Nc1cccc9c1.c19cccc2c(=N)[nH]c%10nc12.N%10%11.c1%11ccc7cc1.N17CCOCC1 | [
523.2695732960001,
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CC(C)C4=O.c14ccc(S5(=O)=O)cc1.N15CCCC2(CCOCC2)C1 | [
365.16607934399997,
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CC1C(N)=C(C3=O)C=CC1(C)Cl.c13ccccc1 | [
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CCS(=O)(=O)c1ccc7cc1.C67=O.N64.c14nc5cs1.c15ccc(O)cc1 | [
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CC1(C)c2cc7ccc2-c2ccc(C3=CC=C(c4c5ccccc5c(C5=CCCC=C5)c5ccncc45)CC3)cc21.c17ccc6cc1.c16c2ccccc2c8c2ccncc12.c18ccccc1 | [
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CO9.c19cccc4c1%10.O4C.C6%10=O.N16CCN3CC1.C3C7.N87.C85=O.c15ccc(F)cc1 | [
415.19073453199996,
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CN=C(N5N6.C5C4=O.N14CCCCC1.C63.c13ncc2o1.C2(C)(C)C | [
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Cc1ccccc15.n15nc2c(c1N=C(O)C4=O)CSC2.N43.C3CC1=CCCCC1 | [
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CC1CCN4c2ccccc2S1.C4(=O)C7.O67.C6(=O)C=5.C=5c1c(Cl)nc2sccn12 | [
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[2H]O7.[C@H]17CC(=O)OC5C1.C5C4.[C@@H]14[C@@H]2C(=C([2H])[C@]([2H])(C)C([2H])([2H])C28C([2H])=C([2H])[C@]1([2H])C.O68.C6(=O)[C@@]([2H])(CC)C([2H])([2H])[2H] | [
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[CH2]C(Cl)CCCCC=5.C=5CC=3.C=3CC=6.C=6CC=4.C=4CCCCC | [
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CC1(C)CCCC(C)(C)N13.O3[P@](F)C2[Si](C)(C)C.[Si]2(C)(C)C | [
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CO8.C18CC(C=%10CCC1%13.C=%10(C)C6C5C.O96.C97=O.C17CCCCN1%12.C%11%12=O.O%114.C4(C)(C)C.C15CC2(C=CC(=O)CO2)OC(C)(C)O1.O%13[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | [
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CO4.c14ccc(S5(=O)=O)cc13.N15CCCC(C(O)=NCCCO)C1.O3C | [
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CO5.c15ccc(C2=NC[C@@H]6S2)cc1.C46.n14cnnc1C#N | [
299.08408103600004,
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CCC4.N42.C23C5.c15cccs1.C13CCCC1C | [
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CCC2.c12ccccc13.N34.c14cc(N)ccc15.C5(=O)O | [
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CC(C)C4N=C(O)N1CC2CCC(C1)O2.c14nc3no1.C13CC1 | [
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3,
0,
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Cc1cc5c(C)s1.C45=O.O43.[C@H]3(C)C(O)=NC1CCCCCC1 | [
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CCC(C)C2.C12CC1C1CC1 | [
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] |
C=Cc1ccc(C=4cc1.C=4c1ccc3c(F)c1.S3C#N | [
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] |
Cc1ccc7cc1F.C57.c15cnc(N=C(O)C6s1.N16C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1 | [
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3,
1,
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1,
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] |
O=C(O)[C@H]4C5.c15ccccc1.N43.S3(=O)(=O)c1cccc2nsnc12 | [
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] |
CC5.[C@H]15CN6C[C@H]17.C68=O.[C@@H]18CC(=O)N4C1.C14CC1.N17CCOCC1 | [
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CCCCCCCCCCCCCCCC4.c14cc2c3cccc2cc1S(=O)(=O)O.C3CCCCCCCCCCCCCCC | [
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CO6.C6C4.O47.c17ccc5cc1.C5N=C(O)C1CSc2ccccc21 | [
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0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1cc(C)c3c(O)n1.C43=O.N14CCC5C1.C5(C)O | [
264.1473925,
0.5714285714285714,
5,
2,
2,
5,
19,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CN32.C13(C#N)CCC1.S2(=O)(=O)C=Cc1cccc(Br)c1 | [
354.00376082,
0.35714285714285715,
4,
0,
2,
6,
20,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO4.C4CN=C(O)C=3C#N.C=3c1c5nc2c(C)cccn2c1=O.O56.c16ccc(Cl)cc1Cl | [
472.070510416,
0.18181818181818182,
8,
1,
3,
10,
32,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc23C1.N13C(=O)C[C@H](O)C1=O | [
404.0694477959999,
0.3,
5,
1,
4,
7,
27,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
O=Cc1cccnc13.S32.c12nccc(O)n1 | [
233.025897464,
0,
5,
1,
2,
6,
16,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
C=C(N8c1cc6c4c(Cl)c1.C85.c15cc7ccc1S(=O)CC.C17CCC1.C94.N19CCCC([NH3+])C1.O6C(F)(F)F | [
570.21633715209,
0.5,
5,
4,
4,
10,
38,
10,
0,
1,
1,
2,
2,
0,
2,
1,
1,
2
] |
OC8.c18cc7ccc1O.N57.C54.c14ccccc13.S36.c16cccc(Cl)c1 | [
371.07467749599994,
0.1,
3,
3,
3,
5,
25,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
C=C2F.C\2=C(\OC)N1C.C\1=C\NC | [
186.11684132,
0.3333333333333333,
3,
1,
0,
4,
13,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC(O)=NC3.[C@@H]13NCCc2cc(O)ccc21 | [
220.121177752,
0.4166666666666667,
4,
3,
2,
4,
16,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CCCC6.O68.c18ccc%10cc19.C5%10.N15CCCC7C1.C47.c14noc(C)n1.O9C | [
373.236541852,
0.6190476190476191,
6,
0,
3,
6,
27,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
O=C57.N56.C64.C14CNCC1O.c17cc3[nH]n1.c13ccccc1 | [
286.142975816,
0.3333333333333333,
6,
4,
3,
6,
21,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC2.C12NNC(N)C14.c14cccc3c1.O3C | [
235.168462292,
0.5384615384615384,
4,
4,
2,
4,
17,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1nc2nc8nn2c([O-])c1C.N678.C74.c14ccc(Br)cc1.C65=O.c15ccco1 | [
440.03637501991,
0.15789473684210525,
8,
0,
4,
9,
28,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CN47.C75.C15CCCOC1.C43=O.C13CCCN16.C62=O.c12ccc([N+](=O)[O-])s1 | [
381.135841836,
0.6470588235294118,
8,
0,
3,
9,
26,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
Cc1ccc5o1.C15C(C#N)=C(N)N7C2=C1C(=O)CCC2.c17nnc8s1.S68.C6C(O)=Nc1ccc(Br)cn1 | [
597.0252416000001,
0.25,
10,
3,
5,
13,
37,
6,
0,
1,
1,
2,
0,
3,
3,
0,
0,
0
] |
Cc1ccc2c6cccc2n1.N16CCN7CC1.C7C8.c18cccc2c1OCc1c(C#N)ncn1-2 | [
450.21680945200006,
0.2962962962962963,
7,
0,
6,
7,
34,
4,
0,
0,
2,
2,
2,
2,
4,
0,
1,
1
] |
CN1CCC3C14.N53.C56=O.c16ccc(F)cc1.c14ccccc1 | [
298.148141448,
0.2777777777777778,
3,
1,
3,
4,
22,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.O78.C8C9.n19/c(=N/C3=O)sc2cc5ccc21.c13cccc(C)c1.C65=O.O64.C4C | [
412.14567824799997,
0.3181818181818182,
6,
0,
3,
7,
29,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO4.c14ccc2cc1.C2C5.N563.C6C(O)=NC(C)C.S3(C)(=O)=O | [
328.14567824799997,
0.5333333333333333,
6,
1,
1,
7,
22,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
COC(O)=NC(C8=O)C(C)C.N18CCCC1%10.c1%10ncc(C2=CC=C(c3ccc6c4c3C3CCC4C3)CC2)[nH]1.c16cnc7[nH]1.[C@@H]17CC=CN19.C9(=O)C(N=C(O)OC)C(C)C | [
804.4322815119999,
0.5111111111111111,
14,
4,
8,
14,
59,
11,
0,
3,
2,
5,
1,
2,
3,
1,
1,
2
] |
CO4.C43=O.c13ccccc12.C2S5(=O)=O.N15CCCC16.C6(=O)O | [
327.077658264,
0.42857142857142855,
7,
1,
2,
8,
22,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCC5.n15cc(C(O)=Nc2cccc8c2)c(C)n1.O78.C7C6=O.N643.C4C.C3C | [
386.23179082,
0.47619047619047616,
7,
1,
2,
7,
28,
10,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc5cc1F.c15nnc3n14.C3O.C4C(C)C | [
263.143390416,
0.42857142857142855,
4,
1,
2,
5,
19,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18ccc4cc1.N14CCN9CC1.C9CC5.N65.C67=O.c17cccnc1%10.S%10C(F)F | [
436.17445351199996,
0.42857142857142855,
6,
1,
3,
9,
30,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
OC(C2=NN1CCCCC1.C12CCOCC1 | [
226.168127944,
0.9166666666666666,
4,
1,
2,
4,
16,
3,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CC(O)=Nc1nc3cs1.C3S(=O)(=O)c1ncc[nH]1 | [
286.01943218,
0.2222222222222222,
7,
2,
2,
9,
18,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC7.O57.C53=O.c13ccc4c(N)c1.N84.C86.c16ccncc1 | [
271.132076784,
0.2,
5,
3,
2,
5,
20,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN=C(N5N8.C54.c14ncc3o1.C3(C)(C)C.C18CCN7C1.C76.c16ccc9cc1.C9(F)(F)F | [
437.24024524,
0.5454545454545454,
6,
2,
3,
9,
31,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc4nc5n1.N743.C67=O.O68.C8(C)(C)C.C13CCC(F)(F)CC1.n15ccc(C#N)n1 | [
418.19288044800015,
0.55,
8,
0,
3,
10,
30,
3,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CN3C.[C@H]13C[C@@H](N=C(O)c2cc(Cl)ncc2Cl)C12CCC2 | [
327.090517588,
0.6,
4,
1,
3,
6,
21,
3,
0,
2,
0,
2,
0,
1,
1,
2,
0,
2
] |
CC78.O79.c19nc6sc15.c16cnc2cnc4cn12.C4S(C)(=O)=O.C5(N)=O.c18ccc%11cc1Cl.C%10%11.N%10(C)C | [
548.1067229600001,
0.30434782608695654,
10,
2,
4,
13,
36,
9,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CCC3.N32.[C@H]2(C5CC4.O46.c16ccc(Br)cc1.O5C | [
315.083391044,
0.5714285714285714,
3,
1,
1,
4,
18,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC3.N32.C2CC=4.C=4(C)c1c(Cl)cnn1C | [
227.11892525599998,
0.5454545454545454,
3,
1,
1,
4,
15,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCCC3C.N13CC(C(O)=Nc2nccn24CC1=O.C4C(C)C | [
320.221226136,
0.7058823529411765,
6,
1,
2,
6,
23,
7,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Oc1cccc2ccc(C3=N[C@H]5CO3)nc12.c15ccccc1 | [
290.105527688,
0.1111111111111111,
4,
1,
4,
4,
22,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO4.c14cc(C=3cc([N+](=O)[O-])c1O.C=3(C#N)C(O)=Nc1ccc(C)cc1C | [
367.116820644,
0.15789473684210525,
8,
2,
2,
8,
27,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN3.C3C2.C12CN(C)C(=O)N1C | [
171.137162164,
0.875,
4,
1,
1,
4,
12,
3,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
O=C4C2.O23.c13ccc(Br)cc1.O45.C5C(O)=Nc1ccc([N+](=O)[O-])cc1Br | [
485.90621030399996,
0.125,
8,
1,
2,
10,
26,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO6.C6(=O)CCC4=O.c14ncc5cc1O.c15cccc7c1.c17nn[nH]n1 | [
353.11240396000005,
0.17647058823529413,
9,
2,
3,
9,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
OC(C4=Nc1onc3c15.c14ccccc1Cl.c13c(F)cc(F)cc1F.c15ccncc1 | [
443.06483899600005,
0.045454545454545456,
5,
1,
4,
9,
31,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
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