input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CC8=O.O85.C56.[C@H]16O[C@@H]%10C7[C@H]1%11.n1%10cc(C)c%12nc1=O.n1%12cncn1.O97.C9(C)=O.O4%11.C4(C)=O | [
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Clc1ccc4cc1.c14cccc2c1-c1ccccc1C21c2ccccc2-c2c1sc1ccccc21 | [
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CC[C@@H]5C(O)=Nc1ccccc13.O3C.n15c(=O)c4nc2ccccc21.N64C.C6(C)=O | [
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Cc1ncsc15.C35.N63C.C64=O.c14cc2c(nc1O)CC(C)(C)CC2=O | [
359.130362532,
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CO7.c17ccc8cc1Cl.C38.N34.C45.C165CCC1.O6C | [
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CC3C.O53.C54=O.c14ccc(N=CC2=C(O)CCCC2=O)cc1 | [
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N#Cc1cc2c(nc15CCOC2.N15CC2CN7CC2C1.S7(=O)(=O)C6.c16ccccc1 | [
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O=C(Cl)CCC4.c14ccc5cc1.C53=O.c13ccccc1 | [
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CO8.c18ccc6cc15.c16c2c(O)nc(O)nc2nc2nc(S)n7c(=N)c12.c17ccccc1.O5C | [
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Cc1nc(C)c(C(O)=NC6o1.C164CCCC1.C45.c15ccccc1 | [
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CC(C)[C@@H]7C(O)=NC5.N67.C63=O.c13ccc(Cl)cc1.c15ccc8cc1.C48.n14ccnc1 | [
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ClC2C3.C13CCCCC1.c12cc(Br)ccc1Br | [
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Cc1cccc6c1.N16C[C@@H]5CC1=O.C75=O.N17CC[C@@H]4C1.[NH+]4(C)C | [
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c1ccc8cc1.c18cccc7c1.c17nc9nc2c1oc1ccccc12.n19c2ccccc2c2cc3ccccc3cc21 | [
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CC5.n15c8nc2ccccc21.C38.N63C.C64=O.[C@H]14CCCN7C1.C7(=O)C(C)(C)C | [
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C=CC8.O89.c19c5cc7cc16.C6C=C.[C@H]17CC(=O)c2ccc3c(c2O1)CCCC3.O5C | [
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CO5.c15ccc(/C(C)=C/n2ccc4cc2=N)cc1.N14CC1C | [
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CC(C)C5.O52.c12ccc3cc1.N43C.S4(=O)(=O)CCN | [
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CC8=O.c18ccc%10s1.c1%10cccc2[nH]c%15nc12.c1%15n[nH]c2cnc%14c(F)c12.c1%14cncc%11c1.C%12%11.N%12%13.C%139.C19CCCC1 | [
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CC54.N52.C2CC3.c13ncc[nH]1.c14nccn1C | [
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CO1.C1(N)(CO)CO | [
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O=C3CCCN=C(O)c1ccccc1.N13CCC2(CCC2)C1 | [
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Cc1noc5c1N=C(O)O7.c15ccc3cc1.N63.C6(=O)CS(C)(=O)=O.C74C.c14ccccc1Cl | [
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CO3.C32=O.c12cccc(S(=O)(=O)NNC(O)=NCC(C)C)c1 | [
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CN=C/C(=C\N)c1cnc2cn1.C32=O.O3C | [
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CCCCCCCC2O.N21.C1CCCCC | [
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C1=CC(c2nc6nc7n2)=CCC1.c16ccc8cc1.N18c2ccccc2Oc2ccccc21.c17ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc21 | [
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CC3.c13ccc2c(c1)sc(=NC4=O)n2C.c14ccccc1[N+](=O)[O-] | [
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CN=C(O)C1CC(N)CN13.c13ncnc2c1CCC2 | [
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O=C1COc2ccccc2N14.C4C(O)=NN=C3O.[C@@H]13CCCO1 | [
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O=C6C4.c14csc5n1.c15cccc(F)c1.N16CCCC13.C73.N17CCCCC1 | [
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C=CC3.O32.c12ncc[nH]1 | [
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CC8.O84.c14cc(C=Nn2c6nc3ccccc3c2=O)c(Br)c(Cl)c15.c16cccc7c1.C7(F)(F)F.O95.C9%10.c1%10ccc(Cl)c(Cl)c1 | [
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CO4.c14ccc(F)cc13.[C@H]23N=C(O)c1cc(O)no1.C12CC(O)C1 | [
336.112149864,
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CC4.c14nc(C)nc8c16.N18CCN7CC1.C7(=O)C5CC.c15ccccc1.C69.c19ccc(Cl)cc1 | [
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C=C(C)C5=O.O5C=3CCCCCC.C=3(C#N)c1nc4cs1.c14ccc(Cl)cc1 | [
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CCC=%35.C=%35CC=9.C=9CC=%14.C=%14CC=%20.C=%20CC=%26.C=%26CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](C%18[C@H](O)C=%31.O%18%16.[C@@H]1%16O[C@H]%30[C@@H]%15[C@H](O)[C@H]1O.C%30O.O%32%15.[C@@H]1%32O[C@H]%28[C@H]%23[C@H]%19[C@H]1O.C%28O.O%25%23.[C@@H]1%25O[C@H]%10[C@H](O)[C@H]%17[C@H]1N=C(C)O.C%10O.O%29%17.[C@@H]1%29O[C@H]8[C@H](O)[C@H]%11[C@H]1O.C8O.O%34%11.[C@@H]1%34O[C@H]%24[C@@H]7[C@H]%13[C@H]1N=C(C)O.C%24O.O%277.[C@@H]1%27O[C@H]%21[C@H](O)[C@H](O)[C@H]1O.C%21O.O%22%13.[C@@H]1%22O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.O%12%19.[C@@]1%12%33C[C@H](O)[C@@H](N=C(C)[O-])[C@H]%36O1.C%33(=O)O.[C@@H]%36(O)[C@H](O)CO.C=%31CCCCCCCCCCCCC | [
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CN8C.C8C4.N74.C75=O.c15ccc6cc1.C6N=C(O)C19CCCC1.c19ccccc1 | [
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CC2(C)C.O52.C5(=O)CN=C(O)C4.N14CCCC13.c13ccco1 | [
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Cc1ccc(S(=O)(=O)OO2cc1.C2CBr | [
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CC2.C2(CC)C(O)=N4.c14ccc3c(F)c1.C3(=N)O | [
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NC1CCCC12.N42.C43=O.c13ccc(Br)o1 | [
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CO6.c16ccc4cc1Cl.C34.N3C(=N)N5.C15CCCC1 | [
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O=C(O)C43.N42.c12cccc(Cl)c1.c13ccc(F)cc1Br | [
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CC6.c16cc2c(ccc5[n+]2C)c4c1F.c15cc(C)ccc1C.C4C | [
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CCCC2.O52.C5(=O)C=4C#N.C=4c1cc3ccc1Br.C63=O.O6C | [
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O=C3O.C13CCCN5C1.C54=O.c14cc(Cl)cc(Br)c1F | [
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Cc1ccc(N=C(O)C(C)C)cc1N=C(O)C2(F)F.C12(O)CCC1 | [
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CCC5.N15C(=CC=4Sc2ccccc21.C=4C1Nc2ccccc2S1 | [
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CC1CCCN7CC1.c17nnc5n14.[C@H]15CCCO1.C46.C16CCOC1 | [
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Cc1ccc6cc1.C6(F)(F)C7.N17C[C@@H]2CC[C@@H](N=c3ncnc4[nH][nH]cc3-4)[C@@H]2C1 | [
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CN3C.C35.C15CN6CCO1.C64=O.c14n[nH]cc1[N+](=O)[O-] | [
283.128054024,
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CCC4C.N42.C2(C)C3O.c13cccs1 | [
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CC5.O57.c17ccc8cc13.[C@H]8(C)N=C(O)N4C.C46.[C@@H]16CCCCO1.O3C | [
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CC3.N32.c12ccc(Cl)cc1N=C(O)CCCC(O)=Nc1ccccc1C#N | [
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CC1(N=C(O)C3CCCOC1.c13ccc(S(N)(=O)=O)s1 | [
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CO7.C75=O.[C@@H]15[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3ccc6cc3)c3ccccc34)C[C@@H]2CC[C@@H]1O.C6(F)(F)F | [
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O=C74.c14cccc8c1.N8[C@H]1c2ccccc2C(=O)N15.C56.[C@H]16CCCO1.N17CCOCC1 | [
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CCC7.c17cc%10ccc19.C4%10.n14c5nc2c(C)cc(C)nc21.C5C.O89.[C@H]86C(=O)O.c16ccccc1C | [
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CC2(C)C.O42.C46=O.N16CCCC[C@@H]17.C7C3.O35.c15ncccc1O | [
322.189257312,
0.6470588235294118,
6,
1,
2,
6,
23,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
O=CC(=CO)CC2.N12CCCCC1 | [
183.125928784,
0.7,
3,
1,
1,
3,
13,
4,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
Cc1nn(C)c2ncc5cc12.C5(=O)N=c1[nH][nH]c2cccc(F)c12 | [
324.113487256,
0.125,
7,
2,
4,
8,
24,
1,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
O=C5O.c15cc[nH]c14.c14ccc2c(c1)ncn23.C13CC1 | [
267.100776656,
0.2,
5,
2,
4,
5,
20,
3,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
N=C(N)N5.C5CC[C@@H](N=C(O)[C@@H]1CC[C@H]2CN7CC(=O)N21)C6=O.C7(=O)C8.O84.c14ccccc1.c16nccs1 | [
541.2107380919999,
0.44,
12,
5,
4,
13,
38,
11,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cn1cc(S5(=O)=O)nn1.N54.C14[C@@H]2C[C@@H]2[C@H]2C[C@@H]12 | [
254.083746688,
0.8,
6,
1,
4,
7,
17,
3,
0,
3,
0,
3,
0,
1,
1,
3,
0,
3
] |
CO5.c15c(Cl)ccc(Cl)c1C(O)=NCC3.c13nc4no1.c14cccs1 | [
397.00546763600005,
0.1875,
6,
1,
3,
9,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc2ccccc2c15.C75.N73.C3C4C.S4C | [
275.134385292,
0.375,
2,
1,
2,
3,
19,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc5cc1.C65.N64.c14[nH]c(=NCCO)nc2c1cnn2C | [
312.16985926,
0.3125,
7,
3,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=C43.c13cnc(O)[nH]1.N14CCC2(C1)N=C(O)N=C2O | [
265.081103832,
0.4,
9,
4,
3,
9,
19,
1,
0,
0,
2,
2,
0,
1,
1,
0,
1,
1
] |
Cn1cc5cn1.C5N=C(O)N1CCC4CC1.C4CC6.N16CCOCC1 | [
349.24777523200004,
0.7777777777777778,
7,
1,
3,
7,
25,
6,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO%11.c1%11ccc2c3c1OC1C(O9=CCC4C31CCN(C)C4(O)C2.C9(=O)C6C.O%106.C%10(=O)CCN=C(O)[C@@H]87.O58.C5(C)=O.c17ccccc1 | [
634.252645416,
0.47058823529411764,
12,
2,
6,
12,
46,
10,
0,
2,
2,
4,
2,
0,
2,
0,
1,
1
] |
C=CC5.N15C[C@@H](C)N3C[C@H]1C.[CH]34.c14cccc(O)c1 | [
259.181038356,
0.4375,
3,
1,
2,
3,
19,
4,
1,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N15c2cc(C)c(/C=N\N=C(O)C6cc2C(C)=CC1(C)C.O64.c14cccc(Br)c1 | [
469.136489236,
0.3333333333333333,
5,
1,
3,
6,
30,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1[nH][nH]c(=NC(=O)[C@@H]4C)c1C.O43.c13cccc(Cl)c1 | [
293.093104432,
0.2857142857142857,
5,
2,
2,
6,
20,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1CC(C7=NO1.O78.C89.c19cc5cc6c1.O45.C4C1=C(F)CCC=C1.C6(=O)O | [
375.14820102399995,
0.4,
6,
1,
3,
7,
27,
8,
0,
1,
1,
2,
1,
0,
1,
0,
0,
0
] |
CN(O5C(O)=NC2.C54.c14ccccc1.c12nncn13.c13ccccc1 | [
337.15387484800004,
0.16666666666666666,
7,
1,
3,
7,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
N#CCC5.N524.C23.c13cccnc1.c14ccc(Cl)cc1C#N | [
296.082874096,
0.1875,
4,
0,
2,
5,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc3s1.C3(C)N=C(O)c1csc(C=4c1.C=4C(=O)O | [
321.04933534,
0.2,
4,
2,
2,
6,
21,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO8.c18ccc2[nH]cc(C=7c2c1.C1=7C(=O)Nc2ccc(S6(=O)=O)cc21.N16CCCCC1 | [
437.140927216,
0.2608695652173913,
7,
2,
5,
8,
31,
4,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
CO6.C65.c15nc4sc1C=O.N74C.C7C3.N13CCCC1 | [
283.135447912,
0.6923076923076923,
5,
0,
2,
6,
19,
7,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC7.O57.C58=O.c18ccccc1N=C(O)C2.N236.C34.c14cccs1.C16CC1 | [
358.13511356400005,
0.3684210526315789,
5,
1,
3,
6,
25,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
Nc1c2cc(F)cc1Br.[C@@H]2(N)CC(F)(F)F | [
299.988523268,
0.3333333333333333,
2,
4,
1,
7,
16,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
N#Cc1cc(Cl)ccc1S4(=O)=O.N42.C12CCCCC13.n13cccn1 | [
364.07607446400004,
0.375,
6,
1,
3,
8,
24,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC4C.N42C(O)=NC13CCCCC1.C2CCO.C3(=O)O | [
286.189257312,
0.8571428571428571,
6,
3,
1,
6,
20,
6,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC[C@@H]3C.c13occ2c(O)c4c(=O)cc-2c1C.C4(=O)O | [
276.09977361200004,
0.3333333333333333,
5,
2,
2,
5,
20,
3,
0,
1,
1,
2,
0,
0,
0,
0,
0,
0
] |
Cc1[nH]n4c(=S)c1C(=NCCCCN=C(c1ccccc1)c1c(C)[nH]n3c1=S)c1ccccc1.c14ccccc1.c13ccccc1 | [
640.2442871520001,
0.15789473684210525,
6,
2,
6,
8,
46,
11,
0,
0,
0,
0,
4,
2,
6,
0,
0,
0
] |
C1=CC=C3NC=C1.[C]13CCCC1 | [
160.112624448,
0.36363636363636365,
1,
1,
2,
1,
12,
1,
1,
1,
1,
2,
0,
0,
0,
1,
0,
1
] |
CO4.c14ccc(N=C(C)O)cc13.C3C2.N12CCNCC1 | [
277.179026976,
0.5333333333333333,
5,
2,
2,
5,
20,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C5[O-].c15cc2c4cc13.C2(=O)O.C4(=O)O.C3(=O)O.[Na+] | [
275.98821140000007,
0,
8,
3,
1,
9,
19,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1ccc4cc1.C54.N15CC3OC1=O.C3O | [
221.10519334,
0.4166666666666667,
4,
1,
2,
4,
16,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=Cc1cccc(F)c12.O42.C43.c13ccc(Cl)cc1 | [
264.03533546,
0.07142857142857142,
2,
0,
2,
4,
18,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC(C)N=C(O)c1ccc(N=C(O)C(C)N=C(O)C2CCN4CC2)cc1Cl.C4C7=O.N7%10.c1%10ccc6cc1C.C96=O.N958.C5C.C8C | [
654.3296462840001,
0.5,
11,
4,
3,
12,
46,
13,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.c18ccc2cc9[nH]c2c1.C69=O.N64.C4C5.N57.c17ccc(S(C)(=O)=O)cc1[N+](=O)[O-] | [
432.11035535999997,
0.21052631578947367,
10,
3,
3,
11,
30,
8,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC6.N63.c13ccc(C#N)c(C)c1C.OC5.c15ccc4cc1.c14nnco1 | [
364.189926008,
0.2857142857142857,
6,
2,
3,
6,
27,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CN5C.C53=O.C134CCCC1.C4N=C(O)N=c1cco[nH]1 | [
280.15354049999996,
0.6153846153846154,
7,
2,
2,
7,
20,
3,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
Cc1cc4cc(C)c1.c14cn2cccnc2n1 | [
223.110947416,
0.14285714285714285,
3,
0,
3,
3,
17,
1,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.C4(=O)[C@@H](N=C(O)C=3C(C)(C)C.C=3c1cncc2c1.O2C | [
306.157957184,
0.4375,
6,
1,
1,
6,
22,
5,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC1=Cc2c6ccc(C)c2C1C1=C(C2C=CCCC2)C(N=[N+]=[N-])=c2c(C)c(C)c(=[SiH2])c5c21.c16cccc2ccccc12.c15cccc2ccccc12 | [
687.306974842,
0.1875,
3,
0,
9,
4,
52,
5,
0,
3,
0,
3,
6,
0,
6,
0,
0,
0
] |
Cc1cc4nn15.C74=O.N78.C18CCN6C1=O.c16ccccc1F.c15ccccc1 | [
378.1492040680001,
0.19047619047619047,
6,
1,
4,
7,
28,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CCC5.N56.C62C.c12ccc(Br)cc14.S34.c13nnc(O)n1C | [
370.0462943280001,
0.42857142857142855,
5,
2,
2,
7,
21,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
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