input
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3.57k
| mc_labels
sequence |
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CC=3c1ccccc1.C=3C=2.C=2c1cccc(C)c1 | [
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CCC3C(O)=Nc1cccc2ccccc12.O53.C54=O.c14ccc(N)cc1 | [
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C4.N14[C@H]2c3ccccc3C[C@H]1c1ccccc12 | [
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CC(C)[C@](C)(CN)N=C(O)C4.N43C.c13ncnc2[nH]cnc12 | [
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CC2.N623.C34.c14ccccc1.C6(=O)C5.N75.C78=O.c18ccc(S(C)=O)cc1 | [
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Cc1cc(O)c3cc1C.[C@@]143NCCN=C1O.C4(F)(F)F | [
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CC(C)C3.O32.[C@@H]12CNCC[C@H]1C | [
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CC6.n16cc5c4n1.c15ccncc1.c14cc(N(N=[N+]=[N-])S(=O)(=O)c2cc(F)ccc2F)ccc1F | [
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O=S7(=O)c1cccc%10c1.N47.C4%11.C1%11CCN5C1.C56.c16ccc9cc1.O89.C18CC1.C%10(F)(F)F | [
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C=C3C.c13ccc2cccccc1-2 | [
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O=C5CCCCC4.N14C(=O)N=C2C=CC=CC2C1=O.N15CCN3CC1.c13cccc(Cl)c1 | [
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CC2.O42.C4(=O)C(O)(CC3C(=O)O.C13CCCCN1 | [
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CO5.c15cccc(C#N)c14.N24.C23.c13ccc(O)c(O)c1O | [
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[N-]=[N+]=N4.c14sc2c(c13CCCC2.C3(=N)N | [
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CC5.O56.C6(Br)C1.O12.C24(I)C39%10.O48.C8C.O37.C7C.O9%11.C%11C.O%10N=[N+]=[N-] | [
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CC3(C)S2(=O)=O.C3CCBr.c12ccccc1 | [
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Brc1ccc3cc1.c13nc4co1.C4I | [
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CO9.c19ccc2cc(S5(=O)=O)ccc2c1.N15CCn2cccc2C1CC8=O.N86C.[C@H]16CCC[C@@H]7C1.N17CCC(F)(F)CC1 | [
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CCCCCCCCCC(O)=NC(N=C(S)N2C(Cl)(Cl)Cl.c12ccc(Cl)cc1 | [
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CC1(C)OCC7O1.C67.n16c8cc2cc9c(F)cc21.C8(C)(C)CO.N9%10.c1%10ccc2c(c1)OC(F)(F)O2 | [
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CO4.c14cc(C=%11cc(Br)c17.C1=%11SC(=O)N6C1=O.C6C8.O85.c15cccc(C)c1.O97.C9%10.c1%10ccccc1 | [
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Cc1cc(C)c(N=C(O)C5c(C)c1.N65C.C6(=O)CN=C(O)C12CC3CC(CC(C3)C1)C2 | [
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c1ccc(N=c2[nH]c4cs2)cc1.C74.S76.c16nnnn18.C8C5.c15cccs1 | [
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CC2.C12CC1C1CC=CC1 | [
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CC5.c15nnc(C)cc14.C64=O.N16CC2CC3CC2C1C3O | [
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COCO5.[C@H]15C(=O)N4C1C=O.c14ccc3cc1.O3C | [
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Cc1nn(C)c2ncc(N=C(O)CC4cc12.c14cccc(F)c1 | [
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CO4.c14ccc(N)c(S(=O)(=O)C3c1.c13ccccc1Br | [
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CC8.O78.C75=O.c15cc2cc(C(O)=NO4ccc2[nH]1.C46.c16cccnc1 | [
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O=C6C5.N15C(=O)C2CCCCC2C1=O.N63.c13ccc4cc1.c14csnn1 | [
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CN52.C2C8.c18ccncc1.C5(=O)[C@H]3C4.c14ccccc1.N73.C76=O.c16ccco1 | [
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CCC2C4=O.N23.c13cnn(C)c1.O4C | [
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NC3.c13cccc5c1.C65.S64.C14CCCC1 | [
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[2H]C([2H])([2H])O3.c13cc2c(Cl)ccnc2cc1F | [
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Cl[Si](Cl)(Cl)CC67C345.c16cccc2c1Cc1ccccc1-2.c17cccc2c1Cc1ccccc1-2.c13cccc2c1Cc1ccccc1-2.c14cccc2c1Cc1ccccc1-2.c15cccc2c1Cc1ccccc1-2 | [
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CO5.C5(=O)C(C)C3.N63.C6(=O)C2=O.N24.c14cc(Cl)c(Cl)cc1Cl | [
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CO3.C3(=O)C1=NC2=C(C(=O)CC(C)(C)C2)[C@H]1N | [
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Cc1cc2c(c3c1C(=O)C=4O3)CN6CO2.C=4c1cccc(F)c1.C65.c15ccc(Cl)c(Cl)c1 | [
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CO4.C4CC(C)N=C(O)N3.c13ccc2c(c1)CCC(=O)N2 | [
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CC4.N746.C69.c19ccc(C#N)cc1F.C7%10=O.c1%10ccc3cc1.O83.C85.[C@H]15CCCO1 | [
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CO5.C5C3.N13C(=O)[C@@H]4S/C1=N/c1ccccc1.C4C(O)=Nc1c(C)cccc1C | [
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N=c1[nH][nH]cc1C1=NC3NO1.c13cnccn1 | [
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CC8.O83.c13ccc4cc1%10.O4C.N6%10.C65=O.c15ccc9cc1.C79.N17CCN(C)CC1 | [
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CO4.c14cc(C#N)ccc12.O23.c13cc(C(=N)O)ccc1N | [
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C[C@@H]54.c14ccco1.N52C.C2C(O)=NC(O)=[NH+]C3.c13cccs1 | [
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CO5.C54.C14OC2C(O)C3C1O.O2C.O63.C6C(=O)O | [
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OC(O)O[SiH2]CCC3.c13ccc(F)cc1F | [
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CO7.c17cc5cc3c14.C65=O.N16CCCC18.c18c(C)n[nH]c1C.O3C.O4C(F)F | [
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Cc1ccnc%16c1.C18%16CCN%20CC1.N58%19.C5(=O)C%10.O%11%10.C%11(=O)C%13=O.O%13%17.C%17C6=O.N6%149.c19ccccc1.C1%14%15CCN%18CC1.c1%15cc(C)ccn1.C%18%12.c1%12ccccc1.c1%19ccccc1.C%207.c17ccccc1 | [
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CO6.C6C3.n13c5nnc18.S75.C74.c14ccccc1C#N.c18ccncc1 | [
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CC6.O68.c18ccccc15.C5C3.N34.c14cc7ncn1.N17CCCC9C1.C9O | [
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C[C@@H]1c2cc4c(F)cc2CCN1C.O64.C65.C15CC1 | [
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CC(C)(C)CC3.n13c(O)c(C#N)c(=O)n12.C2(C)(C)C | [
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CC%12.[C@H]1%12OC(=O)[C@H](C)[C@@H]%10[C@H](C)[C@@H]5[C@](C)(O)C[C@@H](C)CN9[C@H](C)[C@@H](O)[C@]1(C)O.O4%10.[C@H]14C[C@]8(C)[C@@H](O)[C@H](C)O1.O8C.O65.[C@@H]16O[C@H](C)C[C@H]%11[C@H]1O.N%11(C)C.C9CC7=O.O73.C3C%13.n1%13c([N+](=O)[O-])cnc1C | [
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CC5.N534.C3C.C4(C)CN=C(O)NC1CCOc2c(Cl)cccc21 | [
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O=S2(=O)C4.c14ccccc1.N52.C53.c13ccc[nH+]c1 | [
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C=C1CC[C@@]2(C)C(=CCC3C2CC[C@]27C6=CCC32)C1.C7.n16cnc2ccccc21 | [
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CC(C)C[C@H]4N=C(O)c1ccccc1Cl.c14nnc5n1C.S75.C7C6=O.N63.c13ccc(Cl)cc1 | [
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CC1C(O)=NCCN1C(O)=NC2CC(F)(F)F.c12ccc(Cl)cc1 | [
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Cc1cc(C)nc(N/N=C\c2cc(C)n4c2C)n1.c14ccc(I)c(C)c1 | [
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[N-]=[N+]=NO4.C46(CBr)C27Br.O61.C1(F)(F)C(F)(F)C(F)(F)F.O25.C5(CF)CF.O73.C3(CCl)CCl | [
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0
] |
NC4.C143CCCCC1.C3C(O)=NCCN=C(O)c1ccccc1Cl | [
351.171354752,
0.5555555555555556,
5,
4,
2,
6,
24,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CN5C.C154CCCCCC1.C4N=C(O)N1CCS(=O)(=O)c2ccccc2C1 | [
393.20861285200004,
0.65,
6,
1,
3,
7,
27,
3,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CO5.c15cccc(C(O)=NCCCC3c1F.N13CCCC14.C4O | [
324.18492088,
0.5882352941176471,
5,
2,
2,
6,
23,
8,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC7.N784.C8C.S4(=O)(=O)c1ccc5c(N=C(O)CC6c1.N5(C)C.n16c(=O)oc2cc(Cl)ccc21 | [
494.13906864399996,
0.36363636363636365,
9,
1,
3,
11,
33,
9,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O63.C65=O.c15coc(=NC4[nH]1.C14COC(C)(C)O1 | [
270.12157167600003,
0.6666666666666666,
7,
1,
2,
7,
19,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO7.C7C4.n14cc9cn1.c19cnnc5c1O.C56.c16cccc(N=C(O)O8c1.C8C(C)C | [
425.206304344,
0.36363636363636365,
9,
2,
3,
9,
31,
9,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCC7.C17CCC2CC6CCC2C1.c16cc2c(c(F)c1F)CC5CC2.C5C | [
374.278507592,
0.76,
0,
0,
4,
2,
27,
4,
0,
3,
0,
3,
1,
0,
1,
2,
0,
2
] |
N[C@@H]4CO.c14nnc3o1.C13CCNCC1 | [
212.127325752,
0.7777777777777778,
6,
4,
2,
6,
15,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CS5.C5(C)C3.N13C(=O)C2(CC2)NC14.c14ccc(Cl)cc1 | [
310.090661908,
0.5333333333333333,
3,
1,
3,
5,
20,
4,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CCC2C(=O)O.S23.C3C5=O.N56C.C64.c14ccc(C)cc1 | [
295.124214532,
0.4666666666666667,
4,
1,
1,
5,
20,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C(O)C1.O21.C2(=O)CI | [
243.92325664,
0.5,
4,
1,
0,
5,
9,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO7.c17ccc6cc18.N46.c14cc5nc(C)n1.N59.c19cccc(C)c1.O8C | [
350.174275944,
0.2,
6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO4.c14ccc2c(O)ncc3c2c1.C3(C)(C)C | [
231.125928784,
0.35714285714285715,
3,
1,
2,
3,
17,
1,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O63.C6(=O)C5CC.N15CCN4CC1.c14nc(C)c(C)s1 | [
311.16674804,
0.7333333333333333,
5,
0,
2,
6,
21,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C#[N+]7.C17CCC(C2CCC5CC2)CC1.c15ccc6cc1.c16cc(F)c(F)c(F)c1 | [
398.20901094409004,
0.48,
1,
0,
4,
4,
29,
3,
0,
2,
0,
2,
2,
0,
2,
2,
0,
2
] |
Cc1nn3c(Cl)c14.C3C(C)C.C14CCCN15.c15cc(C#N)c2cc([N+](=O)[O-])ccc2n1 | [
438.157101656,
0.4090909090909091,
8,
0,
4,
9,
31,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC%10C.C1%105CCN8C1.C5CC3.O34.C49.c19ccccc1.C68=O.O67.C7(C)(C)C | [
361.26169398,
0.6818181818181818,
4,
0,
2,
4,
26,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCCCCN=c1[nH]c(C)c2s1.C2(C)=O | [
240.12963426,
0.6666666666666666,
3,
1,
1,
4,
16,
6,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Cc1nc(C)c4c(O)n1.C4CC(O)=NC1CCC2CCCCC2C1 | [
331.225977168,
0.7368421052631579,
5,
2,
3,
5,
24,
4,
0,
2,
0,
2,
0,
1,
1,
2,
0,
2
] |
N=C(N)N3.C3CCC(N=C(O)C(N)CS)C(O)=NC(CCC(=O)O)C(O)=NC(C2C(=O)O.c12cnc[nH]1 | [
543.222365396,
0.55,
16,
12,
1,
17,
37,
17,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
C=CO1.C1(=O)N(C)OC[Si](OC)(OC)OC | [
251.08251379400002,
0.625,
7,
0,
0,
8,
16,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
OC1=NC2CC4CCC2CC1.c14ccccc1 | [
229.146664228,
0.5333333333333333,
2,
1,
3,
2,
17,
1,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CO6.C6(=O)[C@@H]3C.S34.c14nc2ccccc2c(=O)n15.c15ccc(Cl)cc1 | [
374.04919102,
0.16666666666666666,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6C.c16nc9no1.C89.N84C.C14CCN7C1.C75=O.C15CCCS1 | [
338.17764707199996,
0.8125,
6,
0,
3,
7,
23,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC4.O84.C8%11=O.c1%11sc7nc1C.N957.C56.c16ccccc1.C9(=O)C%10.c1%10c[nH]c2ccccc12 | [
433.14601259600005,
0.20833333333333334,
6,
1,
4,
7,
31,
7,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC7.S75.c15cc(C(O)=N[C@@H]6C)ccn1.c16ccc4cc1.N4C(O)=Nc1ccccc1 | [
420.161997008,
0.17391304347826086,
6,
3,
3,
7,
30,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC2=CN(C)N.c12ccccc1 | [
162.115698448,
0.2,
2,
2,
1,
2,
12,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC7C.O7C(O)=NC1CCC5CC1.c15ncc6s1.c16ccc(N=c2[nH]nco2)cc1S(=N)(=O)C1CC1 | [
530.17699544,
0.5,
10,
3,
5,
12,
36,
7,
0,
2,
0,
2,
1,
2,
3,
2,
0,
2
] |
CC6.O68.c18cc5cc(Br)c13.C45.N47.C7(C)C9.c19ccco1.O3C | [
367.07830566399997,
0.4117647058823529,
4,
1,
2,
5,
22,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.c13nc5c4n18.S5C.[C@@H]4(O)C(=O)O.C86.c16ccc9cc1.c19ccccc1S7(=O)=O.N7C(O)=NC%10.c1%10ccccc1 | [
608.1763267439999,
0.23333333333333334,
10,
4,
4,
12,
42,
12,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC%10.O9%10.C98=O.c18ccc7cc1.N17C(=O)[C@@H]2[C@H](c3cc(Cl)ccc36c3sc(O)nc3S[C@@H]2C1=O.O56.C5%11.c1%11ccccc1 | [
606.068606136,
0.2,
8,
1,
6,
11,
41,
7,
0,
0,
2,
2,
3,
1,
4,
0,
1,
1
] |
CO9.c19cc2ncnc6c2cc14.N6%10.c1%10ccc(F)c(Cl)c1.O74.C7C5.N58%11.C8CCC=O.C%11(C)C | [
474.18339665599996,
0.375,
7,
1,
3,
9,
33,
12,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CN4.S4(=O)(=O)c1ccc(C)c(C(O)=NC3c1.C13(C)CCCCC1O | [
354.16132831199997,
0.5882352941176471,
6,
3,
2,
7,
24,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CO6.C6(=O)C1=C(C4=O)C2(C=C(c3ccccc3)Oc3ccccc32)SN15.O4C.S5(=O)(=O)c1ccc(C)cc1 | [
549.0915940759999,
0.14285714285714285,
8,
0,
5,
10,
38,
5,
0,
0,
2,
2,
3,
0,
3,
0,
0,
0
] |
CCCCCCCCCC4.[C@H]14C[C@]2(O[C@H]5[C@@H]3[C@@H]2O)C(=O)O1.O5C.O3[Si](C)(C)C(C)(C)C | [
458.3063657219999,
0.9583333333333334,
6,
1,
2,
7,
31,
12,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CS5(=O)=O.N65.[C@@H]6(CC9C7=O.C19CCNCC1.N17C[C@H]4C[C@H]1C(O)=N[C@@H](C%12C(=O)C8=O.O34.C3%13.c1%13ccc(Cl)cc1.c1%12ccccc1.N8%10.C%10%11.C1%11CCOCC1 | [
773.322512304,
0.5789473684210527,
13,
4,
5,
15,
53,
17,
0,
0,
3,
3,
2,
0,
2,
0,
3,
3
] |
OC(=Nc1cc4cc5c1)N1CCN6CC1.C4(F)(F)F.C5(F)(F)F.c16ccc2nncn2n1 | [
459.1242274200002,
0.3333333333333333,
8,
1,
4,
14,
32,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.c17cccc(N=C(O)C2c3ccccc3C(=O)N(C)C25c1.c15ccc4c6c1.O4C.O6C | [
446.18417193199997,
0.23076923076923078,
7,
1,
4,
7,
33,
6,
0,
0,
1,
1,
3,
0,
3,
0,
0,
0
] |
CO7.C76=O.c16ccc9c(N=C(O)C3c1.C89=O.O8C.[NH2+]34.[C@H]45C.c15ccc(F)c(F)c1 | [
407.14130463209005,
0.25,
7,
3,
2,
9,
29,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
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