input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO6.C6C4.n14ccc(=NC(=O)CC3[nH]1.O35.c15ccccc1F | [
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C[C@H]1C[C@H]2[C@@H]3CC[C@@]4(O)C3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12.C4(=O)CO | [
360.23005950399994,
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Cc1nc5c2ccccn12.C75.N17CCCN8[C@H]4C1.C86.C16CC1.C4(C)C | [
340.26269702400003,
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CO8.c18ccc5cc1Cl.N75.C76=O.c16cc(C)nc4n1.N14CCCC(C)C1 | [
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CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC54C=C1.c15ccccc1.c14ccc(F)cc1 | [
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CN=C(O)c1ccc(C)c(N=C(O)C4c1.N14CCC5CC1.C65=O.N16CCCC1C(O)=Nc1cc(Cl)ccc1C(O)=Nc1ccccc1 | [
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CC5(C)C.O75.C74=O.N14CCC%11CC1.C9%11=O.O98.C86.c16ccc%10cc1.n1%10cccn1 | [
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BBC(O)=NC(C6=O)C(C)(C)C.N16CC(O)CC1C1=NC(=O)[C@]4(C)N1.c14ccc5cc1.c15scnc1C | [
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CC1CC2CCCCC2N14.C4(=O)C3.N13C(=O)C(C)(C)N=C1O | [
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Cc1ccsc13.c13nc(=NC4=O)s[nH]1.N14CCC[C@@H](N=C(O)C(C)C)C1 | [
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C[C@H]1CN4c2c(N)cccc2O1.C43.c13cccc(C#N)c1 | [
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Cc1cccc5c1.C35.N63C.C64=O.c14ccc(Br)c(F)c1 | [
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CC4C6.N16C[C@@H]2C[C@]5(O)C[C@@H]2C1.c15ccccc1.c14cccc(F)c1 | [
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Brc1cccc5c1.C15CN6CCO1.c16nc2ccccc2[nH]1 | [
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CC3C6=O.c16c(O)c2cccnc2n4c1=O.c14cccc5c1.C5(F)(F)F.c13ccccc1 | [
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CO7.C7(=O)C8.S86.c16nnc(N=C(O)[C@@H]2CN4c3ccccc3O2)s1.S4(=O)(=O)C5.c15ccccc1 | [
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Cn1nnc2cc7cnc21.c17nc8no1.c18ccc%10nc1.O9%10.C96.C16CC1 | [
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O[NH2+]c1ccc(C=3cc1.C=3c1ccc(O)c(O)c1 | [
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O=c1c2cc(F)cnc2n5c(=O)n16.C15CCSCC1.C16CCC(N=C(O)C2CCN7CC2)CC1.c17ccc4cn1.C4(F)(F)F | [
634.234922828,
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c1ccc%10cc1.c1%10ccc%11cc1.N%11%127.c1%12ccc%13cc1.c1%13ccccc18.n18c2ccccc2c2ccc9cc21.c19ccccc1.c17ccc2c3ccccc3c3ccccc3c2c1 | [
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CCCC7.O79.c19cccc(C=5O)c1.C1=5C(=O)C(=O)N%10C16.C%10CC8.n18ccnc1.c16ccc(O)c4c1.O4C | [
505.221285712,
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CO5.C5(=O)[C@@H](CC(C)C)[NH+]=C(O)C6.N623.C24.c14ccc([N+](=O)[O-])cc1.C3(C)C | [
380.21799748008993,
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CO6.C65=O.[C@@H]15CCCC[C@H]1S3(=O)=O.N13CCC[C@H]4C1.c14nncn1C | [
370.1674763120001,
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O=C(O)C2C3.C13CCOCC1.c12ccccc1Br | [
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Cc1cc(Cl)ccc12.O42.C4C3C(=O)O.c13ccccc1 | [
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CC4.c14nc(C)c5s1.C65C.N63C.S3(=O)(=O)C1CCOC1C | [
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CC6.O67.c17cc(N=C(O)N5C)ccc14.C5CC8.c18ccc3cc1.O3C.O4C | [
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CN7.C79=O.c19ccc(S6(=O)=O)cc1.N46.C45.c15ccccc13.O83.C18CCCC1 | [
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CO8.c18ccc4cc1.N74.C7(=O)C5.N15C(=O)C6(C)N=C1O.c16cc(C)oc1C | [
371.148120772,
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CN1CCN5CC1.C5(=O)CC[NH+]=C(O)N3.[C@@H]13C[C@@H]14.c14cccc(Cl)c1Cl | [
399.13490782009,
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CC1NNC(O)C17.C673.c16ccc5o1.c15cccc4c1.C4(F)(F)F.C13C(C)NNC1O | [
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CC6.c16cc7cc(Cl)c1C.c17ccc2[nH]cc9c(=N[C@H]3CC[C@H]5CC3)c2c1.C89=O.C18CC1.C5N | [
475.239040388,
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CCC3.c13ccc2cc1.N42.S4(=O)(=O)CCCl | [
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CCC5.N56.C62C3.c13nc4cs1.C4(C)(C)C.C12COCCO1 | [
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CC3.N34.C4CCN=c1nc2cc(C)[nH]1.O52.C5(C)C | [
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NC1CCC5CC1.C65.N64.c14ccc2c(c1)OCCO2 | [
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C=CCCC3.N32.c12c(Cl)cc(F)cc1Cl | [
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Cc1ccc4cc1.C4C3Cl.c13ccoc1 | [
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CO6.c16cccc5c1.c15c2c(nc3c1oc1ccccc13)CC(=O)C(C)(C)C2 | [
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OC(C4=NC1CCOC2(CCSC2)C1.S43.c13nccc2ccccc12 | [
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CO3.c13ccc9cc1.C89.O68.C6(=O)C1=C(C)N=C(O)NC15.c15ccc4c7c1.O4C.O7C | [
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CN5C.C5CC3=O.c13ccc4cc1.N14C(=O)C=CC1=O | [
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CO7.c17ccc(F)cc15.C35.N13CCN6CC1.C64=O.c14ccoc1C | [
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CO6.c16ccc5cc1.N45.S4(=O)(=O)c1cccc(C(O)=NN=C(O)c2c(F)cccc2Cl)c1 | [
477.056147544,
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Cc1ccc6s1.N16CC2(CCN7C2)CC1=O.C75=O.c15ccoc1C | [
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C=CC6.c16cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C8=O)=C(C)N=3)cc7c1%11.O89.C9C.O47.C4C.O5%11.C5%10.c1%10ccc(F)cc1 | [
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CO5.c15cc2[nH]c3c8ncnc3c2cc16.O87.c17ccc(F)cc1.O6C | [
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CC(C)CC(CC(O)=NO)C(O)=NC(CCCCN)C(O)=NC(C3C(O)=NCC(O)=NCC(O)=NC(CCCCN=C(O)CCCC4C(=N)O.c13c[nH]c2ccccc12.C14SCC2N=C(O)NC21 | [
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CC=2C1=O.C=2C3=O.O3C=O.O1C=O | [
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O=[S@@](C2c1ncc(F)cn1.[C@@H]12CCCN1 | [
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c1cc2c(cc16OCO2.C6CN=C(N7N4.C75.C15CCCO1.c14ccc2c(c1)OCCCO2 | [
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CC1CCCC13C.C3(O)=N2.C12CC(F)(F)C1 | [
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CCC(C)N=C(O)C4.n14ccc2c6nccc21.S76.C75.c15ccccc1 | [
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OC(=NC7%11O%10.c17ccccc1.c1%11cccc5c1.O85.C8%12.C1%12CCC(C(O)=NCCC6CC1.N69.C9[C@H]%13O.c1%13ccc(O)c2nc(O)ccc12.[C@H]1%10CN2CCC1CC2 | [
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CO4.c14ccccc13.C3(C)CC(O)=NC1CCCCCC12.C2O | [
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1,
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CN=C(N5N2.C5C64.c14ccco1.N6(C)C.C2C37.c17ccco1.N13CCCC1 | [
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] |
CC(O)=NCC3.c13ccc(S4(=O)=O)s1.N14CCCC(C)C1C | [
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Cc1ccc(/N=c2/cc4cc5o2)cc1.c14ccccc1.c15ccccc1 | [
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O=S(=O)(O)CC2.C21S(=O)(=O)O.C1CS(=O)(=O)O | [
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O=c1c(=Cc2cn5c3ccccc23)sc2n1C(c1cccs1)C1=C(N=2)c2ccccc2CC1.C54.c14ccc(Cl)cc1Cl | [
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Cl.Cn1[nH]c(=NC3cc1C(=N)O.c13cccc(F)c1 | [
284.08401696799996,
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0,
1,
1,
2,
0,
0,
0
] |
Cc1ocnc15.C65=O.N16CCN7CC1.C7C3.N34C.C48.c18ccccc1 | [
342.205576072,
0.47368421052631576,
6,
0,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO4.c14ccc(N=C(O)c2cc3cc(Cl)ccc3o2)cc1N=C(C)O | [
358.07203464,
0.1111111111111111,
6,
2,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCCC4.c14nc3no1.[C@H]13COCCN1 | [
211.132076784,
0.8,
5,
1,
2,
5,
15,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC2.c12cc(C)sc14.[C@@H]43Br.c13ccsc1 | [
299.964204516,
0.3333333333333333,
0,
0,
2,
3,
15,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.O52.c12ccccc1C=3.C=3c1ccccc14.C4(=O)O | [
268.10994437200003,
0.11764705882352941,
3,
1,
2,
3,
20,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO3.c13ccc(Cl)cc1C(O)=NC2.c12ccc(C)c(F)c1 | [
307.07753462,
0.1875,
3,
1,
2,
5,
21,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO9.C96=O.C16CCC8C%11C1.C8(=O)O.C5%11.O5NC1CCC%13CC1Cl.C%13%14.C1%14CCC(N=C(O)C2CC%12CCC27C(Cl)C1.C%10%12=O.O%10C.C7(=O)O | [
704.2842511599999,
0.8484848484848485,
12,
4,
4,
14,
47,
12,
0,
4,
0,
4,
0,
0,
0,
4,
0,
4
] |
CC4C.c14nnc2n1CCN5C2.C53=O.C13(C#N)CCCCC1 | [
301.190260356,
0.75,
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0,
3,
6,
22,
2,
0,
1,
1,
2,
0,
1,
1,
1,
0,
1
] |
CO5.c15cccc(C=3c1.C=3(C(O)=Nc1nc4cs1)n1nnnc1C.C4(C)C | [
384.1368448800001,
0.2777777777777778,
8,
1,
3,
9,
27,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
O=C53.O5C1=C(S4CC2CC(=O)N12.c14ccccc1.O3C1OC(=O)c2ccccc21 | [
409.0620082,
0.19047619047619047,
7,
0,
5,
8,
29,
4,
0,
0,
3,
3,
2,
0,
2,
0,
1,
1
] |
Cc1cc(N=C(O)C5=O)n4n1.N15CCC3(C)CC1.C3(C)C.c14ncccn1 | [
370.21172407200004,
0.5263157894736842,
8,
1,
3,
8,
27,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc4nc1.C14CC2CCN1C2 | [
174.115698448,
0.5454545454545454,
2,
0,
3,
2,
13,
1,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
C=CC4.O74.C76=O.[C@H]16[C@H]2C(=O)N%10C%11C23CC[C@]1%12O3.[C@H]%10(CO)C(C)C.C9%11=O.N958.C5C=C.C8CCC.C%12C | [
490.304287064,
0.7407407407407407,
8,
1,
3,
8,
35,
13,
0,
0,
3,
3,
0,
0,
0,
0,
3,
3
] |
CC=3.C=3(BCP)C=1.C=1C=2SC.C=2C | [
212.095988606,
0.4,
0,
0,
0,
3,
13,
5,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC(C)[C@@H](CO)N=C(O)C13CC1.c13ccccc1 | [
247.157228912,
0.5333333333333333,
3,
2,
2,
3,
18,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1nn5c(=O)c(C#N)c1C.C5N1CCCC[C@H]14.c14nc2ccccc2s1 | [
379.14668129200004,
0.4,
6,
0,
4,
7,
27,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc(C)c5c(C)c1.C5(=O)C6.N63.C34.[C@H]14CCCO1 | [
261.172878976,
0.5625,
3,
1,
2,
3,
19,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC4C.C14(C)OB(c2ccc5s2)OC1(C)C.C65.N16CCCCC1 | [
335.20903059999995,
0.7777777777777778,
3,
0,
3,
5,
23,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
OC(C4=NN=CCC3.c14cccc2ccccc12.c13ccccc1 | [
316.15756325999996,
0.14285714285714285,
3,
1,
3,
3,
24,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO4.c14ccc%10cc15.c1%10nc2ccccc2s1.O75.C7CCC%11.N1%11CCN6CC1.C6CCC9.O98.c18cc2c(cc1C)C(=O)N1CCCC1C=N2 | [
681.334875984,
0.46153846153846156,
9,
0,
7,
10,
49,
14,
0,
0,
3,
3,
3,
1,
4,
0,
2,
2
] |
CC7.c17ccc(O)c5c1.C85=O.N18CCN9CC1.C96=O.c16ccc2nc[nH]c2c1 | [
378.169190564,
0.2857142857142857,
7,
2,
4,
7,
28,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO%12.c1%12cc7cc%15c1%17.C97=O.O9N=C(C%16c1ccc%14c8c1%13.S%16%11.c1%11nnc5s1.c15cc4c6c%10c1.O4C.O6C.O%10C.O%14C.O8C.O%13C.O%15C.O%17C | [
701.1713009399999,
0.3125,
14,
0,
4,
16,
48,
16,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CO8.c18cc4c2c(c1)OC15C6CC7C21O.O4C.c15ccc(Br)cc1.c16ccccc1.O7C=O | [
510.06780055599995,
0.2692307692307692,
6,
1,
5,
7,
33,
6,
0,
1,
1,
2,
3,
0,
3,
1,
0,
1
] |
Cc1cccc5c1Cl.N5=C4O.c14ccc2c(c1)C(=O)N(C)C2=O | [
328.061469956,
0.11764705882352941,
5,
1,
3,
6,
23,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC7.N674.C68=O.c18cccc5c1.N35.c13nccs1.c14ccccc1 | [
323.109233164,
0.1111111111111111,
4,
1,
3,
5,
23,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1nc5nc2c1CCC(=O)N2CCC4.[C@H]15CCN6C1.C6(=O)C3.N3(C)C.c14ccccc1 | [
435.26342529600004,
0.52,
7,
0,
4,
7,
32,
7,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
OC(=Nc1ccc2nccc4c2c1)C1CCCC1.c14cn[nH]c1 | [
306.148061196,
0.2777777777777778,
5,
2,
4,
5,
23,
3,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
O=C63.N67.c17ccc([N+](=O)[O-])cc1.c13c(C#Cc2ccccc2)c2ccccc2n14.C45.c15ccccc1 | [
471.1582915320001,
0.03333333333333333,
6,
1,
5,
6,
36,
5,
0,
0,
0,
0,
4,
1,
5,
0,
0,
0
] |
CC1(C)CC(N(O)C5CC(C)(C)N1.c15ccc4cc1.C4N(O)C1CC(C)(C)NC(C)(C)C1 | [
446.36207671200003,
0.7692307692307693,
6,
4,
3,
6,
32,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
OC(=N[C@H]3C(O)=NC4c1ccn2cncc2c1.c14cccs1.c13ccccc1 | [
390.1150468160001,
0.09523809523809523,
6,
2,
4,
7,
28,
6,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC(C)C5.C15N=C(O)C3N4C1=O.C3(C)C.C14CC1C | [
266.199428072,
0.8666666666666667,
4,
1,
2,
4,
19,
4,
0,
1,
1,
2,
0,
0,
0,
1,
0,
1
] |
CC=3c1ccccc1.C=3C(O)=[NH+]CCCC4.N42C.C2(C)C | [
289.22743996809004,
0.5,
3,
2,
1,
3,
21,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC(C)(CO)C5N=C(O)C1CCC3CC1.N63.S6(=O)(=O)c1ccc4cc1.C4(F)(F)F.c15ccccc1 | [
512.1956631319999,
0.48,
6,
3,
3,
10,
35,
8,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
Cc1nn5c(C)c14.c15ccc(F)cc1.C64.N63C.C3(C)CS(C)(=O)=O | [
353.15732622799993,
0.47058823529411764,
5,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.c17ccc5cc1.[C@H]15CC(=O)C2=C(C1)Nc1ccccc1N[C@H]26.c16ccccc14.C4(F)(F)F | [
464.171162636,
0.2222222222222222,
4,
2,
5,
7,
34,
3,
0,
1,
1,
2,
3,
0,
3,
0,
0,
0
] |
CCCCCC=3.C=3CC=7.C=7CCCCCCCC4=O.O41.C1[C@@H]8C2.O2P(=O)(O)O5.C5CN=C([O-])CCCCCCCCCCC.O68.C6(=O)CCCCCCCCC | [
812.58109344591,
0.8444444444444444,
10,
1,
0,
11,
56,
42,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCC5=O.N523.C24.c14cccc6c1.O6C.[C@H]3(CC)C(O)=NC(C)C | [
320.209992756,
0.5555555555555556,
5,
1,
1,
5,
23,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C4N=c1cc3[nH][nH]1.c13ccncc1.c14c(O)cc(F)cc1F | [
316.077182,
0,
6,
3,
3,
8,
23,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.n14cc(C(O)=Nc2nc5cs2)c2ccccc21.C65.N16CC(C)OC(C)C1 | [
398.17764707199996,
0.42857142857142855,
6,
1,
4,
7,
28,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
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