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3.57k
| mc_labels
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Cc1nn8cc13.c18ccccc1.C53.N57.C74.c14ccnc6c1.n16ccnc1C | [
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CC4.c14c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)CN(N)C(=O)[C@]3(O)CC | [
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Fc1ccccc14.c14cccc5c1.c15nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1 | [
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NCC3.c13nccn12.c12ccc([N+](=O)[O-])cn1 | [
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CO2.c12c7cc(Cl)cc1Cl.C37.N34.C4C5.O56.C6CO.[Cl-] | [
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CC7.N17CCC4CC1.N34C.C135CC6C1.C5N.O6C | [
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CCCCCCCC1.O21.C2(=O)[C@@H](O)CCC(=O)O | [
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O=C64.N65.C15[C@H]2CCCC[C@H]12.c14ccc(S3(=O)=O)cc1.N13CCN=C(O)C1 | [
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[N-]=[N+]=NC(C2(N=[N+]=[N-])C4=O.O52.C53=O.c13ccccc1.c14ccccc1 | [
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Cc1cc(C)c6cc1C.c16ccc5nn1.N15CCN7CC1.S7(=O)(=O)c1cccc([N+](=O)[O-])c1 | [
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Cc1cc(S4(=O)=O)sc13.N14CCOCC1.C3Cl | [
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CC6.O67.c17c3cc(C(O)=NC4cc1Br.c14nnc(S)n15.C15CC1.O3C | [
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CO7.c17cc5ncn1.N15CCN(C(O)=NC6CC1.c16cc2ccccc2o1 | [
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CC1=C(C#N)C(=O)N(C)C(=O)C1=4.C=4(O)C23.c12ccccc1.c13ccccc1 | [
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CC16CCC2(C)CCC3(C)C4=CC(=O)c5c(cc(O)c(O)c5O)C4(C)CCC3(C)C2C1.C6(=O)O | [
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CC(O)=Nc1ccc(N=C(O)C5c4c1.c15cn2ccccc2n1.C4(F)(F)F | [
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CB3C.C13=CC2CC=CN=C2N1 | [
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Cc1ccc7cn1.c17cc(C)n(B(n2nc5cc2C)n2nc6cc2C)n1.c15ccc(C)nc1.c16ccc(C)nc1 | [
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CCCCCCC6(C)C.c16cc7c(C2=C[C@H]3CC[C@]25C3(C)C)c4c1.O7C.C5(=O)O.O4C.[H].[Na] | [
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CCC8.O89.c19ccc%10cc1.[C@H]1%10C(C6=O)=C(O)C(=O)N17.c16ccc2c(c1)OCCO2.C7CC5.N15CCOCC1 | [
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CCC6.N673.C7CC.C3CC4.N14CCC2(CCC58CC2)C1.C5CC.C8CC | [
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CC2.c12nccn13.[C@@H]3(C)C(O)=NCC(C)C | [
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Cc1ccc(N=C(O)C(C)C)cc14.N54.C5(=O)C2=O.N23.c13cn(C)nc1C | [
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CO3.c13cccc2c1C[C@H](N=C(C)O)CC2 | [
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O=C43.C13CCSC1.N14C[C@@H]2CCCN[C@@H]2C1 | [
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Cc1cccc2nc4cn12.C4N=C(O)[C@H]1CCC(O)=[NH+]C1 | [
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CN2.C23C(=O)O.c13cc(Cl)cc(Cl)c14.O4C | [
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C[C@H](CC(=O)O)N(N1CCN5CC1)S(=O)O.c15ccc(C#Cc2cc(C#N)c3ccccc3c2)cc1 | [
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N#Cc1ccc8cc1.c18ccc2c(c1)c1ccccc1n29.c19ccc%11cc1%10.c1%11cccc2oc3ccccc3c12.c1%10nc6nc7n1.c16ccccc1.c17ccccc1 | [
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C=CCN=C(O)CN=C(O)CCC3.O32.c12ccc(Cl)cc1 | [
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C1=CC[C@H]4CC1.C64.N16CCC(C2=N[NH+]=C[C@@H]25CC1.c15ccccc1 | [
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CC1=C(N8[C@H]7N=N1.C85=O.c15ccn6n1.C6O9.c19ccc%10cc1.c1%10ccccc1.C7(F)(F)F | [
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CO6.C63=O.N35.c15ccc4cc1.O74.C7(=O)C=8.C=8c1cccs1 | [
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CCC6C.c16ccc8cc1.O78.C7C5.n15cccc1C=4.C1=4C(=N)N2C=CSC2=NC1=O | [
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CO/N=C(\C2=O)C1=CC(C)CC=C1.O2C | [
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O=C6C3.n13ccc2ccccc21.N16CCN7CC1.C74.c14cnoc15.C15CC1 | [
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CC1CC2(N)CN1C.C2(F)(F)F | [
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CO5.C54=O.c14cccc(S(=O)(=O)N=C([O-])c2ccc3c([N+](=O)[O-])c2)c1.O3C | [
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CO%10.c1%10ccc%14cc1.C%15%14.O%12%15.C%12(=O)[C@H]7C8.c18ccccc1%16.O6%16.C6%11.c1%11ccnc%18n1.c1%18ccccc1%20.O%20C.O7%19.c1%19ncnc2sc%17c9c12.c1%17ccc(F)cc1.c19ccc%22c(Cl)c1Br.O%13%22.C%13C%21.N1%21CC[N+](C)(COP(=O)(O)O)CC1 | [
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CO2.c12ccc(S(=O)(=O)[C@@H](C)C(=O)O)cc1Cl | [
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CO%11.c1%11cc2c(cc1%17N=C[C@@H]1CC(c3ccc%25cc3)=CN1C2=O.O8%17.C8CC%13.O%13%21.c1%21cc2c(cc1%26C(=O)N1C=C(c3ccc4c(c3)OCO4)C[C@H]1C=N2.O%26C.N%15%25.C%15(=O)[C@H](C)N=C(O)[C@H](N=C(O)CC%27C(C)C.O%27%20.C%20C%24.O%24%29.C%29C%22.O%22%18.C%18C%12.O%12%19.C%19C%14.O%147.C7C6.O6%10.C%10C%16.O%16%28.C%28C%30.O%309.C9CN=C(O)CC%23.N1%23C(=O)C=CC1=O | [
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Cc1ccc4cn1.N4/C=C\C(=N)N=C(O)C3.c13ccccc1F | [
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Cc1nc4nc(O)c13.N14CCOCC1.C3CC(O)=Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C | [
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CC5C.c15ccc3cc1.C3C4(CBr)CBr.c14ccccc1 | [
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C=CC5.N52C.C24.C143CCNCC1.C3CC | [
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C=C1C(=O)N6N3C1=O.c16ccc5cc1.S5OOO.c13ccc4cc1.S4OOO | [
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Cc1cc(C)c([N+](=O)[O-])cc12.N42.C43=O.c13cc(I)c[nH]1 | [
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C[C@@H]6/N=C\c1c5[nH]n4c1=O.c15ccccc1.c14nc2ccccc2s1.c16ccccc1 | [
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Cc1ccc(C)c6c1.C6(=O)C[n+]1ccc4cc1.C45.c15ccccc1.[Cl-] | [
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CC4.c14ccc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 | [
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O=C76.c16ccc2c(c1)N4CC21CC1.c14ncc5cn1.c15cc(F)cnc1F.N17CCOCC1 | [
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CO6.C65=O.c15cccc4c1.N74.C7(=O)C3=O.N13CCC(C)CC(C)C1 | [
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CC[C@@H]7C(O)=NC(C)C.N572.C24.c14ccccc1.C5(=O)C3.N368.c18cc([N+](=O)[O-])ccc1C.S6(C)(=O)=O | [
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FC(F)(F)C%15.O%157.c17c6c%10c2c(c1%16C1=NC3=NC(=NC4=NC(=NC5=NC(=NC2=N1)c1c%27c%30c8c%11c15)c1c%17c%21c%26c%25c14)c1cc(C2=CN(C%23[N-][N-]2)ccc13.O96.C9C(F)(F)F.O%13%10.C%13C(F)(F)F.O%28%16.C%28C(F)(F)F.O%20%27.C%20C(F)(F)F.O%24%30.C%24C(F)(F)F.O%298.C%29C(F)(F)F.O%22%11.C%22C(F)(F)F.O%18%17.C%18C(F)(F)F.O%12%21.C%12C(F)(F)F.O%19%26.C%19C(F)(F)F.O%14%25.C%14C(F)(F)F.c1%23ccccc1.[Zn+2] | [
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Cc1nc6n[nH]1.C16CN7CCO1.C74=O.N45.c15c(C)cc(Br)cc1C | [
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CC13OCCO1.C3N=C(O)C=4.C=4c1ccc(Cl)nc1 | [
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CC9.N19CCN%10CC1.c1%10cc(N=C(O)c2cnc(C)c8c2)cc7c1C.n18cc%11nn1.c1%11ccc6nc1.C6C(C)=O.C7(F)(F)F | [
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CO6.c16cccc5c13.S54.c14ccc(Br)cc1.[C@H]3(C)N | [
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0.2,
2,
2,
2,
4,
19,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO2.c12ccc(C([O-])=NS(=O)(=O)N(C)C)c(F)c1 | [
275.05072966391003,
0.3,
6,
0,
1,
8,
18,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cn1ncc(C(O)=Nc2c[nH]cc(Br)c2=O)c13.n13cccc1 | [
361.017436724,
0.07142857142857142,
7,
2,
3,
8,
22,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
O=C1c2sc(Cl)cc2S(=O)(=O)N14.C4CCC5.N15CCN3CC1.c13ncccn1 | [
441.0696091800001,
0.47058823529411764,
8,
0,
4,
11,
28,
6,
0,
0,
2,
2,
0,
2,
2,
0,
1,
1
] |
Cc1c4cnn1C.C74=O.N17CCC5CC1.c15nncn16.C16CC1 | [
314.185509324,
0.625,
7,
0,
4,
7,
23,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
OC1=Nc2cc4ccc2N2CCCCC12.C54.N15CCCCC1 | [
299.19976242,
0.6111111111111112,
4,
1,
4,
4,
22,
2,
0,
0,
3,
3,
1,
0,
1,
0,
2,
2
] |
CC6=O.N16CCC(S5(=O)=O)CC1.N35.C34.c14nonc1C(=Nc1ccc(F)c(Cl)c1)NO | [
474.08884464000005,
0.4117647058823529,
11,
3,
3,
14,
31,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC75.N73.C3CC6=O.N16CCN4CC1.c14ccccn1.c15nc2ccccc2n1C | [
392.232459516,
0.4090909090909091,
7,
1,
4,
7,
29,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Oc1nc4nc2ccccc12.C54.N53.c13cc(F)ccc1F | [
287.087018412,
0.06666666666666667,
4,
2,
3,
6,
21,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC1CCCN8C1.C87=O.c17cc(N=C(O)C6C)ccc1Cl.N16CCC(C(O)=NCCC(O)=Nc2ccc(Cl)c(C(O)=NC3CCCC3)c2)CC1 | [
726.306323996,
0.5405405405405406,
11,
4,
5,
13,
50,
11,
0,
1,
2,
3,
2,
0,
2,
1,
2,
3
] |
CC(O)CC4C.N43.c13cnnc2ccccc12 | [
231.137162164,
0.38461538461538464,
4,
2,
2,
4,
17,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.C15CCC6CC1.O67.c17ccc(C)cc18.C38.N34.C4(C)C | [
289.240564612,
0.6842105263157895,
2,
1,
2,
2,
21,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Oc1ccc5cc1.N15CCN7CC1.C76.c16nc2cccnc2s1 | [
326.120132196,
0.29411764705882354,
5,
1,
4,
6,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C=CO3.C3CC5=O.O54.C124C=CC(C=C1)C2 | [
206.094294308,
0.4166666666666667,
3,
0,
2,
3,
15,
5,
0,
2,
0,
2,
0,
0,
0,
0,
0,
0
] |
Cc1cscc14.C54.N52.C2(C)C3.C13CCC1 | [
223.139470672,
0.6923076923076923,
1,
1,
2,
2,
15,
5,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CO6.C68=O.C148CCCCC1.N74C.C75=O.c15sc(C)cc13.O3C(F)F | [
361.115935592,
0.625,
5,
0,
2,
8,
24,
5,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
O=[N+]([O-])c1cccc(Cl)c12.N32.C3C1=CCNCC1 | [
267.077454368,
0.3333333333333333,
5,
2,
2,
6,
18,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
C=C(O[Si](C)(C)C(C)(C)C)c1c3ccc2c1Cl.O3C.C2N=[N+]=[N-] | [
353.13263121800003,
0.5,
5,
0,
1,
7,
23,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC=4.C=4CC=%10.C=%10CC=%14.C=%14CC=%16.C=%16CCCCCC6=O.O62.C2C%12C7.O97.C9(=O)CCCCCCCCC=%15.C=%15CC=5.C=5CC=8.C=8CC.O1%12.C1(=O)CCCCCCCCC=3.C=3CC=%13.C=%13CC=%11.C=%11CC | [
912.7206907919999,
0.6166666666666667,
6,
0,
0,
6,
66,
46,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1nc4n[nH]1.C54.N53C.S3(=O)(=O)c1ccccc1 | [
266.083746688,
0.2727272727272727,
6,
1,
2,
7,
18,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.O53.C54=O.c14ccc(C#Cc2c(Cl)nc[nH]c2=N)nc1 | [
316.0727033360001,
0.2,
6,
2,
2,
7,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(Cl)C4=O.N14CCSC3CC1.c13ccco1 | [
273.059027432,
0.5833333333333334,
3,
0,
2,
5,
17,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1nn(C)c4c1Cl.C54=O.[NH2+]53.C13CCN(C)CC1 | [
271.13201536009,
0.6666666666666666,
5,
2,
2,
6,
18,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO5.C54=O.C14(N)CCCC17.C7C6.N623.C2CC(C)C.C13CC1 | [
296.246378264,
0.9411764705882353,
4,
2,
2,
4,
21,
8,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
N#Cc1ccc7cc1.C%127.N1%12CCN8CC1.C8(=O)C%10.O%106.c16ccc9cc1.O59.C5%11.c1%11ccccc1 | [
441.205241724,
0.25925925925925924,
6,
0,
4,
6,
33,
8,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
Cn1ccc(S3(=O)=O)c1.N53.C54.c14nc[nH]n1 | [
241.063345592,
0.25,
7,
2,
2,
8,
16,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
C[C@@H]1CCc2ccccc2N14.c14ccc3cn1.C3(=O)O | [
268.121177752,
0.25,
4,
1,
3,
4,
20,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cnc4s1.C4(=O)C3.c13nc[nH]n1 | [
208.041881876,
0.25,
5,
1,
2,
6,
14,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
N=c1nc2c(ncn23c(N)[nH]1.[C@@H]13CO[C@@H]4[C@H](O)C1.C4O | [
280.128388372,
0.5454545454545454,
9,
6,
3,
9,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
O=C1CCCC2C1=CC=CN23.C3#Cc1cncs1 | [
256.067034004,
0.2857142857142857,
3,
0,
3,
4,
18,
0,
0,
1,
1,
2,
0,
1,
1,
1,
0,
1
] |
OC3.C13(O)O[C@H]2[C@@H](O)[C@@H]1O.[C@H]2(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl | [
514.005254392,
1,
6,
5,
1,
19,
31,
8,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC3C(O)=Nc1nncn12.c12ccccc1.c13cccc(F)c1 | [
310.12298932000004,
0.11764705882352941,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
NS(=O)(=O)c1ccc6cc1.N86.C8(=O)C9.O95.c15ccccc1[C@H]1c2sc(O)nc2S[C@@H]2C(=O)N7C(=O)[C@H]12.c17ccccc1 | [
622.0650620440001,
0.14285714285714285,
11,
4,
6,
14,
42,
7,
0,
0,
2,
2,
3,
1,
4,
0,
1,
1
] |
CC5(C)C.c15ncc4s1.C64=O.N16CCCC(C(O)=Nc2ccc(Br)cn2)C1 | [
450.072509076,
0.47368421052631576,
6,
1,
3,
8,
27,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1nn(C)c(C)c14.[C@H]14[C@H]6CC(=O)N1C.C6N=c1nc5[nH]s1.C15CC1 | [
360.173230388,
0.6470588235294118,
7,
1,
4,
8,
25,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1nc(N=C(O)CC4sc15.c14ccc6o1.[C@@H]16C[C@H]1C.S75.C7C(=N)O | [
379.1024335320001,
0.47058823529411764,
6,
3,
3,
8,
25,
8,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC1Cc2c5cccc2N=C(S)O1.C5CC6.N64.S4(=O)(=O)c1cccs1 | [
396.06360549999994,
0.35294117647058826,
5,
1,
3,
8,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc2cc5cnc2n1C.c15nn4cc16.C4(C)C.c16ccnc8n1.N78.C7C(C)O | [
405.22770848400006,
0.36363636363636365,
8,
2,
4,
8,
30,
6,
0,
0,
0,
0,
0,
4,
4,
0,
0,
0
] |
CC6C.O63.c13ccc5cc1.N54.c14ccnc(NN)c1 | [
258.148061196,
0.21428571428571427,
5,
4,
2,
5,
19,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC1=NCCC[C@@H]13.N3[C@@H]1CCSc2cc(F)c(F)cc21 | [
298.095140572,
0.5,
3,
2,
3,
6,
20,
2,
0,
0,
2,
2,
1,
0,
1,
0,
0,
0
] |
O=C1C=CC=3C=C1[N+](=O)[O-].C=3(c1ccc([O-])c([N+](=O)[O-])c1)c1ccccc14.C4(=O)[O-].[Na+].[Na+] | [
452.02325384,
0,
10,
0,
3,
12,
32,
5,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
O=c1[nH]c2cc(F)ccc2n4c1=O.C4CN=C(O)C3.c13ccc(F)cc1 | [
359.10814777999997,
0.16666666666666666,
6,
2,
3,
8,
26,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC=7.C=7C(O)=Nc1cccc8c1.O85.c15ccc2c(C=6[nH]nc2c1.C=6c1ccccc1 | [
395.1633769120001,
0.04,
5,
2,
4,
5,
30,
6,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
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