input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CN(N=C(O)CC(O)=NN(C)C2S)C(=S)c1cccc(C#N)c1.c12cccc(C#N)c1 | [
452.10891588,
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10,
31,
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O=C7O.C17Cc2ccc(cc2)OCC(O)=NC%10C(O)=NC%11C(O)=NC5C(O)=N1.C%104.c14cccs1.C%118.c18ccc9cc1.c19ccccc1.C5%12.c1%12cccc6c1.C6(F)(F)F | [
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0,
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2,
4,
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0,
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C1=CC2C(O1)[C@]21C=C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@]25O[C@@]14c1ccccc12.c15ccccc1.c14ccccc1 | [
442.193280072,
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3,
6,
3,
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CC1(C)CC(c2ccccc2)=C(C=3C(C)(C)C1.C=3C1CC(O)CC(=O)O1 | [
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C=C1CC1B43.c14cccc2ccccc12.c13cccc2ccccc12 | [
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Cc1c3cccc1Br.C3(O)=NC2.C2(O)C(=N)O | [
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CC(C)C4=O.N14CCC(C(O)=NCC3C)CC1.c13nccs1 | [
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CC4(C)C.N14CCN3CC1.C3C5.c15csc(=N)[nH]1 | [
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NC(=S)c1ccc(C(O)=NNC(S)=NCC3cc1.c13cccs1 | [
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OC(=Nc1cccc3c1)N4.C13NNCC15.c15ccncc1.c14cccc(F)c1 | [
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CN=C(N5N1CC(C)(C)C1(C)C.C52.c12ccc3c4c1.O3C.O4C(F)F.I | [
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C=CC24.O32.C3(C)=O.c14ccc(N=C(C)O)cc1 | [
233.10519334,
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CC9.N96.[C@H]16CCc2ccc8cc2[C@@H]1C%10.O78.C7C5.N54.S4(=O)(=O)c1cn(C)cn1.c1%10ccc(Cl)c(Cl)c1 | [
536.14156718,
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CC3.O35.c15cc(N=C(O)[C@H]2CCCN24ccc1C.C4(=O)C(C)(C)C | [
332.209992756,
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1,
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Cc1cc2ccc1[P-]C4=O.O32.C3(C)(C)C.c14c(C)cccc1Cl.[Li+] | [
354.112773772,
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CC6.c16nc2cc5ccc2n17.C5N=C(O)N1CCC[C@H]2C(=O)N(C)C[C@H]21.C17CC1 | [
395.23212516800004,
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CCC6.n16c(=O)c7nc2cccnc21.c17ccc%10cc1.C8%10=O.N89.C95.c15ccc2c(c1)OCO2 | [
442.164105184,
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Cc1cc(C)c2sc5nc2c1.C45.N43.C3(C)C | [
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CC9.O59.C5(=O)C2.N826.C6%10.c1%10ccc4cc1.C4(F)(F)F.C8(=O)CN=C(O)O3.C37.c17ccccc1 | [
452.155906496,
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CO5.c15cccc(C=6c14.C=6C(O)=Nc1ccc2oc(=O)n(C)c2c1.O4C(F)F | [
390.102728052,
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N#C3.c13[c]c(Cl)cc2c1.C2#N | [
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CC1CCN4CC1.c14ccc5cc1N.C5CC6.N67.c17ccccc1 | [
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CO3.[C@@H]13C[C@H]2[C@@H](O)[C@H](O)[C@H]1O.C2(=O)O | [
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CN=C(O)CC2.N32C.C34=O.c14cc(S)ccc1Cl | [
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CCC[NH+]=C(O)N97.C9C%10.N%1054.C5C.C4C.C7C8=O.N18CCCN%11CC1.c1%11ccc6nn1.c16ccccc1 | [
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OCC4.N14C[C@@H]3Cc2ccccc21.c13nn[nH]n1 | [
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CCCC(O)=NC3.C13CCCN4C1.C45.c15cc(C)c8c(C)c1.O78.C7C6=O.O6C | [
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CC(O)=NCCN=C(O)N3C.C34.c14ccccc12.N12CCCC1 | [
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CC7C.c17nnc4n1C.C54.N15CCN6CC1.C6(C)C(O)=NC1CCCC1 | [
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CC3.N73%12.C76=O.C16CCC%11CC1.O%115.c15cccc9c1.C9C=O.c1%12ccc4c(C)c1.C84.N18CCNC(C)C1.CO%10.C%10(C)C | [
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CO4.C4(=O)C3C(C)C.N13C(=O)C(N2[Si](C)(C)CC[Si]2(C)C)C1C#C[Si](C)(C)C | [
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CO6.C6C8.C185CCC1.C5N=C(O)N7.c17cc4nn1C.C14CCC1 | [
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CN=C(O)C2C(O)=NO.N32C.C34=O.c14ccc(C#CC(O)CO)cc1 | [
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CC5.O53.C36CC[SiH2]CCCCl.O64.C4C | [
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CO6.C6(=O)C1=C(C)NC(C)=C(C8=O)C1%10.O89.C9CCCCC5.O54.C14NNCC17.c17ccc2c(c1)OCO2.c1%10cccc([N+](=O)[O-])c1 | [
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CC3.n13ccnc4c1=O.N14CCCC5C1.C5C(=O)O | [
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Cc1nc(Cl)nc(Cl)c12.C2C3.N13CC(C)SC(C)C1 | [
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Cc1ccccc13.C13CNc2cc(S(C)(=O)=O)ccc2O1 | [
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CN67.C6CC5=O.N54.c14ccc(S(N)(=O)=O)cc1.C73.c13ccc2c(c1)OCCO2 | [
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CC5=O.N536.c16ccc(C)cc1.c13nc9cs1.C89.N84.C4C7=O.N17CCOCC1 | [
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Fc1cccc4c1.[C@@H]14CCN5C1.C5C1=CCC=CC=C1 | [
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CC(C)(C)C=3C#N.C=3c1ccc2cc1.C2Br | [
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Cc1n[nH]cc1S2(=O)=O.N32.C34.C14(O)CCCCCC1 | [
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Cc1cc6ccc13.C56=O.N15CCC(C)CC1.N3C(O)=NC4.c14ccccc1Cl | [
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CCN=C(O)CCCC(O)=NC2.C132CCOCC1.C3(=O)O | [
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Cc1cc5c(C)s1.c15cc9c2c(C)noc2n1.C79=O.O78.C8CC6.n16c(=O)oc2ccccc21 | [
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CO7.C7C3.O32.c12ccc(F)cc14.N4C(O)=NC1CCN6CC1.C56=O.O5C | [
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O=C1C=C(C(F)(F)F)C=CC1=3.C1=3C=C(CN=C(O)[C@@H]2CCN2)N=CN1 | [
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Cc1ccc3c([N+](=O)[O-])c1.N3C=C1C(=O)OC(C)(C)OC1=O | [
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CCCC3.n13c2c(c(O)nc1=O)SC(=C1SC(C)=C(C)S1)S2 | [
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CC1(C)CC(N)(c2ccc3c(F)c2)c2ncccc2O1.O3C(F)(F)F | [
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OC(CC5=NC3.S54.c14ccccc1Cl.c13ccc6nc1.n16cccn1 | [
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Cc1ccc4cc1.C4C5=O.N15C[C@H]2CC[C@@H](C1)N6C2.C67.C17CCC1 | [
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CN3C.C3C2.N2(C)C(O)=Nc1cc(Br)ccc14.n14cccn1 | [
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CCC4.N425.C23.c13ccc(Cl)nc1.C15CCCNC1 | [
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CO6.c16ccc7c5c1.O7C.C85.N18C[C@H]4[C@@H]2[C@H]1CCCN2C.c14ccc(F)cc1 | [
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c1ccc%10cc1.N%10%12%13.c1%12ccc2cc3c(cc2c1)C(c1ccccc1)(c1ccccc1)c1c-3c2ccccc2c2cc8ccc12.N87%11.c17ccccc1.c1%11cccc2c1oc1c%14cccc12.C1%14CCCCC1.c1%13cccc2c1oc1c9cccc12.C19CCCCC1 | [
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C.FC1(F)CNC4C1.C43.c13ccc(Cl)cc1 | [
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CO5.c15ccc(C)c2sc4nc12.N46C.c16ccccc1 | [
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CO4.c14cc2c(cc13[C@@H](C8N6CC2.O3C.O87.c17ccccc1%10.O%10C.C6(=O)[C@@H]9C.O95.c15ccccc1 | [
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CO%10.c1%10ccc9c%13c1.C%149.N%1487.C8%15.C1%15(O)CCC2C34C=CC5(C=C3C%11=O)CC(O)CCC5(C)C4CCC21C.c1%11cccc%12c1.C%12(F)(F)F.S7(=O)(=O)c1cccs1.O%13C | [
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0,
3
] |
CC3.O32.c12ccccc1C=Nc1ccc(C)cc1 | [
239.131014164,
0.1875,
2,
0,
2,
2,
18,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C5O.c15cc4[nH]n1.c14cccc2sc(=O)oc12 | [
262.00482767200003,
0,
6,
2,
3,
7,
18,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCCCCCCCCCCCCCCCC=CO3.C3C1=NC4CO1.C24.O2C=CCCCCCCCCCCCCCCCC | [
631.590345324,
0.8780487804878049,
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0,
1,
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45,
36,
0,
0,
1,
1,
0,
0,
0,
0,
0,
0
] |
C[C@@H]5C4=O.O42.C2(C)(C)C.N15CCC[C@@H]13.C3O | [
229.167793596,
0.9166666666666666,
4,
1,
1,
4,
16,
3,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC6.O64.c14ccccc1N=C(O)C1=C(C)N=C2N=NNN2[C@H]15.c15cc7c3c(Br)c1.O83.C8%10.c1%10ccc(C)cc1.O97.C9C | [
618.1590155719999,
0.26666666666666666,
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2,
5,
11,
41,
10,
0,
0,
2,
2,
3,
0,
3,
0,
0,
0
] |
C4.c14[nH]c2c(F)c(Br)ccc2c13.C3 | [
240.990239608,
0.2,
1,
1,
2,
3,
13,
0,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(C)C4.N43C(O)=NCC5.c15nn(C)c2ccccc12.C3(C)C | [
316.226311516,
0.5555555555555556,
5,
1,
2,
5,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3(C)C.c13ccc2c(c1)N(CCCC4=O)C(=O)CO2.N14CCC(C)CC1 | [
386.2569429479999,
0.6521739130434783,
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0,
3,
5,
28,
6,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC(C)C5=O.N53C.c13cc6c(F)c4c1.C6(=O)O.c14ccccc1 | [
315.127071656,
0.2222222222222222,
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1,
2,
5,
23,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCN=C(O)C(C)N=c1cc3nc2[nH]1.N3C.C2(F)(F)F | [
291.13069479200004,
0.5454545454545454,
6,
3,
1,
9,
20,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
C[C@H]3N.c13cccc2c1Cl.C2(F)(F)F | [
223.037561628,
0.3333333333333333,
1,
2,
1,
5,
14,
1,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=[N+]4[O-].c14ccc2[nH]c(=N3ccc2c1.C3CCF | [
249.091354844,
0.25,
5,
1,
2,
6,
18,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C5C6=O.O58.C8(CC49C(F)(F)F.O74.C73=O.c13ccccc1.c19ccc2ccccc2c1.c16ccccc1 | [
506.134108432,
0.13793103448275862,
5,
0,
4,
8,
37,
8,
0,
0,
0,
0,
4,
0,
4,
0,
0,
0
] |
C=CC5.N5C(=NC)N3.C36.c16coc4n1.c14ccccc1.I | [
398.060359228,
0.2,
5,
2,
2,
6,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Brc1cccc4c1.C54.N56.C6[C@H]73.c13ccccc1.N17CCCC1 | [
358.10446083600004,
0.3684210526315789,
2,
1,
3,
3,
22,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC3.c13ccc2[nH]c(=O)c(=O)[nH]c2c15.C5C4(C)C(=O)O.c14ccc[nH]1 | [
341.13755608800005,
0.2777777777777778,
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4,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.N43C.C35.C15CCN(C(O)=Nc2c(C)cccc2F)C1 | [
293.190340608,
0.5625,
4,
1,
2,
5,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CN(N=Cc1ccc(O)cc1O)c1ccc2cc1[N+](=O)[O-].C2(F)(F)F | [
355.077990524,
0.13333333333333333,
7,
2,
2,
10,
25,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCCC(CCC)S(=O)(=O)CC(N=C(O)O7C5=O.C7(C)C.O58.C8(C3C(N)C4.N32.C26.c16cccc9c1.C9C.c14cc(F)cc(F)c1 | [
653.331013728,
0.5757575757575758,
9,
4,
2,
12,
45,
19,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@@H](C3N=C(O)c1ccc(F)cc12.O3[Si](C)(C)C(C)(C)C.c12ncccn1 | [
389.19348188600003,
0.45,
5,
1,
2,
7,
27,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC(=NC3[C@H]1C=CC=[NH+]C1=S.[C@H]13COc2ccccc2O1 | [
303.07978976009,
0.26666666666666666,
5,
2,
3,
6,
21,
3,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
CN4C(O)=NC13CCC1.c13ccccc1.[C@H]456.c16ccccc1.c15ccccn1 | [
371.19976242,
0.25,
4,
1,
4,
4,
28,
5,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
OC(=NCC4[C@@]12CCCC[C@H]1CNC2.O43.c13ccc(F)cc1F | [
324.16493438400005,
0.5882352941176471,
4,
2,
3,
6,
23,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
C=CCCC3.O32.c12c(F)cc(C=O)cc1F | [
226.080536064,
0.25,
2,
0,
1,
4,
16,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1c(C(O)=NC(C)C4cnn13.N14CC(C)CC(C)C1.c13ccc(F)cc1 | [
372.23253976800004,
0.5238095238095238,
5,
1,
3,
6,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@@H]5N=C(O)c1c(Br)n(C)[nH]c1=N.c15cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n14.c14ccccc1 | [
569.117485108,
0.14285714285714285,
9,
3,
5,
10,
38,
4,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CCCC8.N8%26%30.C%26CCC.c1%30nc%22nc%12n1.N7%18%22.C7CCC.C%18CCC.N%28%12%31.C%28CCCCC%35.N%356%14.c16nc%11nc%25n1.N5%11%15.C5CCC.C1%15CC(C)(C)N(O9C(C)(C)C1.C9CC.N%34%25%23.C%34CCCCC%21.N%21%32%24.c1%32nc4nc%16n1.N%10%204.C%10CCC.C%20CCC.N%13%27%16.C%13CCC.C%27CCC.C1%24CC(C)(C)N(O%33C(C)(C)C1.C%33CC.C1%23CC(C)(C)N(O%19C(C)(C)C1.C%19CC.C1%14CC(C)N(O%29C(C)(C)C1.C%29CC.C1%31CC(C)(C)N(O%17C(C)(C)C1.C%17CC | [
2018.7902572359994,
0.9224137931034483,
28,
0,
8,
28,
144,
70,
0,
0,
5,
5,
0,
3,
3,
0,
5,
5
] |
CC5.C15CN6CCC19.C63=O.c13ccnc(Cl)c1.C9C7=O.N784.C8C.C4C | [
365.187004816,
0.631578947368421,
5,
0,
2,
6,
25,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC3C(O)=Nc1cccc2c1.C2S(=O)(=O)C(C)(C)C.c13ccccc1F | [
377.14609284799997,
0.35,
4,
1,
2,
6,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=CNC(=N)c1ccn7c1C.[C@@H]17C[C@H]6[C@@H](O)[C@H]1C.C6CC5.c15cccc2ccncc12 | [
416.257611644,
0.38461538461538464,
5,
3,
4,
5,
31,
7,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC3(C)C.O43.C45=O.C15(C#N)CC2CCC1C2 | [
221.141578848,
0.8461538461538461,
3,
0,
2,
3,
16,
1,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
CC3.c13cc(=O)oc2nc4nc(O)c12.C4(C)C | [
234.100442308,
0.4166666666666667,
5,
1,
2,
5,
17,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1ccc(S6(=O)=O)cc1.N65.[C@H]15C[C@@H](C(O)=Nc2c8cc%12cc27N%10C1.c18ccccc1.c1%12ccccc1.c17ccccc1.C9%10=O.O9%11.C%11(C)(C)C | [
687.2766924120001,
0.21951219512195122,
8,
2,
6,
9,
50,
8,
0,
0,
1,
1,
5,
0,
5,
0,
1,
1
] |
Cc1cccc6c1.C86.N18CCN7CC1.C79=O.c19cnn5c1C.C15CCOCC1 | [
382.2368762,
0.5454545454545454,
6,
0,
4,
6,
28,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cn1cc(S3(=O)=O)cn1.N43.C4C5.C15CCCCO1 | [
273.114712468,
0.7272727272727273,
6,
1,
2,
7,
18,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
c1ccc2cc3cc(P87ccc3cc2c1.c18ccc2cc3ccccc3cc2c1.c17ccc2cc3ccccc3cc2c1 | [
562.185037494,
0,
0,
0,
9,
1,
43,
3,
0,
0,
0,
0,
9,
0,
9,
0,
0,
0
] |
CC6.c16ccc3cc1.O53.C5C(O)=Nc1ncccc14.C4N | [
285.147726848,
0.25,
5,
3,
2,
5,
21,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.n15nc(C)c4c1C.C84.N68.C6(=O)C7=O.N7C1C(=O)N(C)c2ccccc21 | [
369.180089596,
0.3684210526315789,
8,
2,
3,
8,
27,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6.O46.C4(=O)CCC7C.N7C(O)=NC2.c12ccc5cc1.C35.N3(C)C | [
335.220891788,
0.5555555555555556,
6,
2,
1,
6,
24,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
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