input
stringlengths
7
3.57k
mc_labels
list
CC=%14C.C=%14CCC=8C.C=8C%13.O9%13.C95=O.[C@H]15[C@H]3[C@H]%10[C@H]14.c13ccc(O)cc1.C%12%10=O.O%127.C7C=%11.C=%11(C)CCC=6.C=6(C)C.c14ccc(O)cc1
[ 600.3450892559999, 0.42105263157894735, 6, 2, 3, 6, 44, 14, 0, 1, 0, 1, 2, 0, 2, 1, 0, 1 ]
C=CCC3.O32.c12ccc(I)cc14.C4(=O)O
[ 317.97529221199994, 0.18181818181818182, 3, 1, 1, 4, 15, 5, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
O=C1CCN5C1=O.C5C4.O43.C13CCCCC1
[ 225.136493468, 0.8333333333333334, 4, 0, 2, 4, 16, 4, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2 ]
O=C68.N16CC[C@]5(O)C2(CCCC2)C1.C95.n19cnc7cc1=O.c17ccccc1.N18CCOC[C@H]14.c14ccc(F)cc1
[ 546.26423382, 0.45161290322580644, 8, 1, 6, 9, 40, 4, 0, 1, 2, 3, 2, 1, 3, 1, 2, 3 ]
CN3.C32=O.c12n[nH]cc15.N45.S4(=O)(=O)c1ccc(C)cc1
[ 294.078661308, 0.16666666666666666, 7, 3, 2, 8, 20, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc3o1.C53.N45C.C46=O.c16ccc(C)c(C)c1O
[ 273.136493468, 0.3125, 4, 1, 2, 4, 20, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc7o1.[C@@H]57C.N5C(O)=N[C@@H]4C.c14ccc6cc1.N16CCOCC1
[ 357.20524172399996, 0.45, 6, 2, 3, 6, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Nc1cc(O)nc7n1.S67.C64.c14noc5n1.c15cccs1
[ 307.0197665280001, 0.09090909090909091, 7, 3, 3, 9, 20, 4, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CO6.c16ccccc1C=4.C=4C5=O.N573.C7CC#N.C3C2.N12CCOCC1
[ 343.18959165999996, 0.47368421052631576, 6, 0, 2, 6, 25, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1cccc2nc8cn12.C68.N6C(O)=[NH+]C5.c15ccccc14.C74.N17CCCC1
[ 378.22883693609003, 0.36363636363636365, 6, 3, 4, 6, 28, 6, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Nc1cc(Br)cnc12.N32.C3CN=C(O)C1CC1
[ 298.0429232, 0.45454545454545453, 5, 4, 2, 6, 17, 5, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
CO4.C4C5.n15cc(C(O)=NCC3c2ccccc21.N13CCN(C)CC1
[ 344.221226136, 0.5263157894736842, 6, 1, 3, 6, 25, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO4.C4CC5.O53.c13ccccc12.O62.C6CCCCN
[ 267.18344366, 0.6, 4, 2, 1, 4, 19, 11, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO6.c16ccc2nc5sc2c1.C75.N78C.C84.C14CCCCC1O
[ 320.155849008, 0.5882352941176471, 4, 1, 3, 5, 22, 5, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC=1.C=1(C)C(CC)NO
[ 129.1153641, 0.7142857142857143, 2, 2, 0, 2, 9, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC4.C14CCCC12.N32.C3C(F)F
[ 177.132905984, 1, 1, 1, 1, 3, 12, 4, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1 ]
CC[C@@H]6C(=O)O.O6%10.c1%10ccccc18.C78.N7%115.C%11CC9.O94.c14ccc3cc1.O3C.c15nc2ccccc2o1
[ 490.21038667999994, 0.2857142857142857, 8, 1, 4, 8, 36, 13, 0, 0, 0, 0, 3, 1, 4, 0, 0, 0 ]
Cc1c3cccc12.N43.C4(=O)C5=O.N56.C6CN=C(O)C(C)(C)C.C2(F)(F)F
[ 373.161326224, 0.47058823529411764, 6, 3, 1, 9, 26, 4, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cc1nn3cc16.c13ccccc1.C46.N45.C5C(C)O
[ 245.152812228, 0.35714285714285715, 4, 2, 2, 4, 18, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc4cc1C.n14c(C)cc(/C=N\N=C(O)C5c1C.N567.c17ccc(Br)cc1.S6(C)(=O)=O
[ 530.098723824, 0.25, 7, 1, 3, 9, 33, 7, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC6.O46.C4(=O)C5(C)CC7C.O73.C3CC2.O2C.N58.C18CC1
[ 287.209658408, 0.9333333333333333, 5, 1, 1, 5, 20, 11, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1 ]
CN1CCN6CC1.c16nc2ccccc2nc18.C85C#N.c15nccn17.C74.c14ccccc1
[ 423.21714380000003, 0.28, 7, 0, 5, 7, 32, 5, 0, 0, 1, 1, 2, 2, 4, 0, 1, 1 ]
Cn1ncc2c1CC3CC2.C43=O.N14CCCC(C)(C)C1
[ 275.19976242, 0.75, 4, 0, 3, 4, 20, 1, 0, 1, 1, 2, 0, 1, 1, 0, 1, 1 ]
CCN=C(S)N1CCCC(N=C(O)C4C1.O46.c16ccc3cc1.O53.C5C
[ 365.177312724, 0.5555555555555556, 6, 1, 2, 7, 25, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.n15c8c(C=9c(C)c(C#N)c1=O.N68.C67.c17ccc(F)cc1.C1=9SC(=S)N4C1=O.C4%10.c1%10ccc(C)cc1
[ 532.14029626, 0.21428571428571427, 6, 1, 4, 9, 37, 7, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
OC(CCC4=NC1CC1.N43.C13CC5C1.c15cccc(Cl)c1
[ 306.14989103600004, 0.5882352941176471, 3, 2, 3, 4, 21, 7, 0, 2, 0, 2, 1, 0, 1, 2, 0, 2 ]
CCN=C(N4N1CCOC5C1.C4C3C.N13CCN(C)CC1.c15ccc(C)cc1C
[ 401.315460868, 0.6956521739130435, 6, 1, 3, 6, 29, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[Si](C)(C)N3.c13ccccc12.B2(O)O
[ 209.10433568199997, 0.3333333333333333, 3, 3, 1, 5, 14, 3, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC4.n14ccnc5c1=O.N15Cc2ccccc2CC16.C6N
[ 284.16371125999996, 0.375, 5, 2, 3, 5, 21, 3, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CCN=C(N3N2.C3CC(O)=NC(C)CC.C24C.c14ccccc1.I
[ 446.15425961200003, 0.5555555555555556, 5, 3, 1, 6, 24, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO4.c14cccc(N=C2N=C(O)SC2=3c1.C=3c1cccnc1
[ 311.0728476560001, 0.0625, 5, 1, 3, 6, 22, 3, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
O=C54.N58.c18ccc3cc1.C3(F)(F)F.[C@H]14CCCN7C1.S7(=O)(=O)C6.c16ccccc1Cl
[ 460.08352583999994, 0.35, 5, 1, 3, 10, 30, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC4(C)C.c14nnc2sc6nn2c1=O.S56.C5C(=O)n1ccnc1
[ 350.06196568800004, 0.38461538461538464, 8, 0, 3, 10, 23, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CO7.c17cc(C=NN2C(=O)c3ccccc3NC24C)ccc18.c14cccc([N+](=O)[O-])c1.O68.C65.c15ccccc1
[ 522.190319932, 0.13333333333333333, 9, 1, 5, 9, 39, 8, 0, 0, 1, 1, 4, 0, 4, 0, 0, 0 ]
Cc1cc(C)c8c(F)c1.O78.c17nccc2c1C(=O)N9C2.C96.c16ccc5cc1.c15ccn(C)n1
[ 442.1805041960001, 0.19230769230769232, 6, 0, 5, 7, 33, 5, 0, 0, 1, 1, 2, 2, 4, 0, 0, 0 ]
CC(C)C4.n14nnc2cc3ccc21.C3O
[ 205.1215121, 0.45454545454545453, 4, 1, 2, 4, 15, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1sc8cc1[N+](=O)[O-].C58=O.N57.C7C3.c13nccn14.C46.c16ccccc1
[ 370.10996143599994, 0.2222222222222222, 7, 1, 3, 8, 26, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC8C.n18ncc2cc4cnc21.C64.N16CCCC15.C75.N17CCOCC1
[ 343.23721054800006, 0.6842105263157895, 6, 0, 4, 6, 25, 5, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1cc(C=7c(C)n14.C=7(C#N)C5=O.O56.C6C(O)=NC3.C13CCCO1.C4C(C)C
[ 387.21580640800005, 0.5714285714285714, 7, 1, 2, 7, 28, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
O=S4(=O)c1cc(F)ccc1F.N14CCN3CC1.c13nccc5n1.C5(F)(F)F
[ 408.06793775600005, 0.3333333333333333, 6, 0, 3, 12, 27, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC3C(O)=NC2.c12ccccc14.C4(F)(F)F.n13ccnc1
[ 297.108896728, 0.2857142857142857, 4, 1, 2, 7, 21, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN1CCN4C5C1.C4(=O)C=3.C=3c1cccs1.c15ccccc1
[ 312.12963426, 0.2777777777777778, 3, 0, 3, 4, 22, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC2.c12cc3nc(Cl)n1.O3C
[ 172.040340588, 0.42857142857142855, 3, 0, 1, 4, 11, 2, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
Cn1cnnc13.[C@@H]13CCCN(S(=O)(=O)N2CCOC(C)(C)C2)C1
[ 343.16781066, 0.8571428571428571, 8, 0, 3, 9, 23, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC3(C)C.O3C(O)=Nc1ccc(=O)n4c1.C4(C)(C)C2.O2[Si](C)(C)C(C)(C)C
[ 396.244434162, 0.7, 6, 1, 1, 7, 27, 5, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC2.N425.C5CBr.C43=O.c13cc(C)c(Br)s1
[ 352.908459236, 0.5, 2, 0, 1, 5, 15, 4, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CCC4.N43C.c13nc(=NCC)nc5[nH]1.N15CCCCC1
[ 278.221894832, 0.7857142857142857, 6, 1, 2, 6, 20, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CCC=5.C=5CC=8.C=8CC=3.C=3CC=%11.C=%11CCC6=O.O69.C9(C%10C2.O%104.C4CCCCCCCCCCCCC.O2P(=O)(O)O7.C7C1.[N+]1(C)(C)C
[ 684.49626666209, 0.7631578947368421, 8, 1, 0, 9, 47, 33, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CO5.c15cc4cc6c17.C4CC(O)=NC1CCSc2ccccc21.O6C.O7C
[ 387.15042927999997, 0.38095238095238093, 5, 1, 3, 6, 27, 7, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CC1Cc2ccccc2N14.C4(=O)C3.n13cnc2cc(Cl)ccc2c1=O
[ 353.09310443199996, 0.21052631578947367, 5, 0, 4, 6, 25, 2, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
Cc1n4cc[n+]1C7.C4O6.C6(=O)C(C5CN.c15ccccc1.C17CCc2c(c3ccccc3n2C)C1O
[ 487.27036740009004, 0.3793103448275862, 7, 3, 5, 7, 36, 8, 0, 1, 0, 1, 2, 2, 4, 0, 0, 0 ]
CC6.[C@H]16CC[C@@]2(CC1)N=C(O)N3C2=O.C3C5=O.O57.C7C(O)=Nc1cc8ccc14.O8C.O4C
[ 447.200550268, 0.5454545454545454, 10, 2, 3, 10, 32, 8, 0, 1, 1, 2, 1, 0, 1, 1, 0, 1 ]
CO%29.c1%29ccc(C2=NN%23C(=O)[C@@H]3CC=CC[C@H]23)cc17.C%23%22.c1%22ccc9cc1.O%199.C%19CCC%28.N%28%21.C%21C%25%13.O%10%25.C%10(=O)C=%15.C=%15C%27=O.O%27%17.C%178C%12.N%12%20.C%20CCC%11.O%11%18.c1%18ccc%14cc1.C%26%14.N1%26N=C(c2ccc%24c%16c2)[C@H]2CC=CC[C@H]2C1=O.O%24C.O%16C.c18cc(Cl)c(N)c(Cl)c1.c1%13cc(Cl)c(N)c(Cl)c1.O7C
[ 1412.4649807199999, 0.35135135135135137, 20, 6, 10, 24, 98, 32, 0, 2, 2, 4, 6, 0, 6, 0, 0, 0 ]
CCC5.C15CCCN4CC1.C4C(O)C3.n13cc(N)cn1
[ 280.226311516, 0.8, 5, 3, 2, 5, 20, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC1(C)c2ccccc2C2(Cc3ccc5cc3C2)c2ccccc21.c15ccccn1
[ 387.1986998, 0.20689655172413793, 1, 0, 6, 1, 30, 1, 0, 2, 0, 2, 3, 1, 4, 0, 0, 0 ]
CO4.c14cc5ccc16.C5(C)=O.C6(C)S(=O)(=O)C3.c13ccccc12.C12(C)OCCO1
[ 418.145009552, 0.4090909090909091, 6, 0, 3, 7, 29, 7, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CS5.[C@@H]56C.c16cccc3c1.N3C(O)=NC[C@@H](O)C4.c14ccccc1
[ 344.155849008, 0.3157894736842105, 4, 3, 2, 5, 24, 7, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC1CC3CCN1C.N43.C45.c15cc(C#N)ccc1F
[ 261.16412586, 0.5333333333333333, 3, 1, 2, 4, 19, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
O=S1CCN5CC1.C54.c14nc6no1.c16ccco1
[ 267.067762276, 0.45454545454545453, 6, 0, 3, 7, 18, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
O=C3O.C13CCCN4C1.C4C(O)=Nc1ccc(F)c(Cl)c1
[ 314.08334827199997, 0.42857142857142855, 5, 2, 2, 7, 21, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC[C@H]6C.N16C(=O)C=4SC1=S.C=4c1c5nc2c(C)cccn2c1=O.N15CCC(C)CC1
[ 456.165368136, 0.4782608695652174, 6, 0, 4, 8, 31, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1ccc3cc1.N453.C5CC#N.C4(=O)[C@@H]6C.N16CCOCC1
[ 301.179026976, 0.5294117647058824, 5, 0, 2, 5, 22, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO5.C53.c13cc4ncn1.N4C(O)=Nc1ccccc17.O67.C6C(F)F
[ 338.1190468120001, 0.26666666666666666, 7, 2, 2, 9, 24, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
C[C@H]53.N5C(O)=NC6.c16ncnn1C.c13nc4no1.C14CCCCC1
[ 333.191322976, 0.6666666666666666, 9, 2, 3, 9, 24, 5, 0, 1, 0, 1, 0, 2, 2, 1, 0, 1 ]
CO4.C4C3C.n13ccc(=NC6=O)[nH]1.c16cccc5c1F.O5C
[ 307.13321965600005, 0.3333333333333333, 6, 1, 2, 7, 22, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCC2=O.[C@@H]12CCCCN13.S3(=O)(=O)[C@@H]1CCO[C@H](C)C1
[ 303.15042928, 0.9285714285714286, 5, 0, 2, 6, 20, 4, 0, 0, 2, 2, 0, 0, 0, 0, 2, 2 ]
CC9.O79.C78=O.C18CCCN%10C1.C%10CC6.[NH2+]65.c15cc2oc3ccccc3[nH+]c2c2c(O)c3ccccc3c(=O)c12
[ 527.24092399618, 0.3225806451612903, 8, 4, 6, 8, 39, 7, 0, 0, 1, 1, 4, 1, 5, 0, 1, 1 ]
CCCCCCCCCC3[Si](OC)(OC)OC.N32.C2C4.c14ccccc1
[ 381.2699206379999, 0.7142857142857143, 4, 1, 1, 5, 26, 16, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO5.c15ccc(C=4cc1.C=4c1nnc(N=C(O)c2ccc6c7c2)s1.O6C.O7C
[ 397.10962708799997, 0.15, 7, 1, 3, 8, 28, 7, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC5.O56.c16ncnc4c1C.N14CC7CC13.O7C.C3(=O)O
[ 281.13755608800005, 0.6153846153846154, 7, 1, 2, 7, 20, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO7.C74.c14csc8n1.N68.C65=O.c15n[nH]c2ccc([N+](=O)[O-])cc12
[ 333.053174832, 0.15384615384615385, 9, 2, 3, 10, 23, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC3(C)C.C13CCC4CC1.N45.C15CCCC6C1.C6(=O)O
[ 281.235479232, 0.9411764705882353, 3, 2, 2, 3, 20, 3, 0, 2, 0, 2, 0, 0, 0, 2, 0, 2 ]
O=C(O)C4=O.c14ccc3o1.c13ccc(Br)cc1
[ 293.952770804, 0, 4, 1, 2, 5, 17, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
OC3=N4.c14ccc2c(c1)OCCCO2.C13c2ccccc2Oc2ccccc21
[ 373.131408088, 0.17391304347826086, 5, 1, 5, 5, 28, 2, 0, 0, 2, 2, 3, 0, 3, 0, 0, 0 ]
CC5(C)C.c15csc7n1.C7N=C(O)N1CCN6CC1.c16nc2ccccc2o1
[ 399.17289604, 0.45, 7, 1, 4, 8, 28, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO3.c13cccc(N=C(O)c2ccccc2N=C(O)c2cccnc2)c1
[ 347.1269914040001, 0.05, 6, 2, 3, 6, 26, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CO7.C7(=O)[C@H]%118.c18ccccc1.N1%11CCC6CC1.c16ccc5cc1.N%105.C%104=O.c14ccccc19.c19ccc%12cc1.C%12(F)(F)F
[ 572.2286775119999, 0.23529411764705882, 5, 1, 5, 8, 42, 7, 0, 0, 1, 1, 4, 0, 4, 0, 1, 1 ]
O=C4O.c14nn3cc1Cl.c13ccc(Cl)cc1
[ 255.980632792, 0, 4, 1, 2, 6, 16, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCCN=C(O)C1.N31C.C3(=O)C4.S42.C2C(=O)C(C)(C)C
[ 302.166413692, 0.7857142857142857, 5, 1, 0, 6, 20, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1noc(Cl)c12.C2CC4=O.N43C.C3C5.O56.c16cccc(Cl)c1
[ 356.06944779599996, 0.375, 5, 0, 2, 7, 23, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc2nc(N=C(O)C68sc2c1.S65.c15ccc(N=C(O)C=7N=C(O)c2ccccc2)cc1.C=7c1ccco1.c18ccccc1
[ 644.1551973759999, 0.05555555555555555, 8, 3, 6, 10, 46, 10, 0, 0, 0, 0, 4, 2, 6, 0, 0, 0 ]
NCC(O)C3.N36.C16CC(N)C%11C(O)C15.O7%11.C17OC9C(O)C(O)C1O.C89.N8%12.C%12CCO.O%105.C1%10OC4C(O)C(N)C1O.C4O
[ 615.3326866279998, 1, 18, 17, 3, 18, 42, 14, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
O=C5C1CCOc2ccccc21.O53.C36.c16coc4n1.c14ccccc1
[ 335.115758024, 0.2, 5, 0, 4, 5, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CCCC2.S24.C4C3=O.N13CC(C)(O)C1
[ 217.113649848, 0.9, 3, 1, 1, 4, 14, 5, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
O=C3C=4.C=4C1CC1.O32.C12CCC1
[ 166.099379688, 0.7, 2, 0, 2, 2, 12, 3, 0, 2, 0, 2, 0, 0, 0, 2, 0, 2 ]
CC4.c14ccc(C=7cc1.C1=7Oc2cc6ccc2C1=O.O56.C5(C)=O
[ 308.104858992, 0.15789473684210525, 4, 0, 3, 4, 23, 3, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CC(N)CC(C)C3.c13ccc2cc1.C2C(C)CC(C)N
[ 276.256549024, 0.6666666666666666, 2, 4, 1, 2, 20, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC4C(=O)O.c14ccc5cc12.C5(C)(C)C.c12cc6ccc13.C6(C)(C)C.C3(C)C(=O)O
[ 410.24570956799994, 0.46153846153846156, 4, 2, 2, 4, 30, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CO6.C65=O.C15CC23C(=O)N(S(=O)(=O)c4ccc(C)cc4)CCC2CC2(CC3N1C)OCCO2
[ 478.1773723, 0.6521739130434783, 9, 0, 5, 10, 33, 3, 0, 1, 3, 4, 1, 0, 1, 1, 3, 4 ]
CCC5.c15cc4ccc17.C43=O.c13ccc6nc1.O6C.O78.c18cccc9c1.C19(C)OC(=O)N=C1O
[ 460.16343648799995, 0.23076923076923078, 8, 1, 4, 8, 34, 8, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CO4.C4C2.N25.C5C[C@@H]3O.c13cccc(N)c1
[ 224.15247788, 0.5, 4, 4, 1, 4, 16, 7, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCCCCCCCCCCC4.[N+]42(C)C.C2C=5c1ccccc1.C=5(C=3C(O)CO.C=3c1ccccc1
[ 492.38360626008995, 0.5151515151515151, 3, 2, 2, 3, 36, 18, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
Cc1cc(C)nc4n1.S54.C5C(O)=Nc1cccc7c1.C67.n16nc(C)cc1C
[ 381.1623313560001, 0.3, 6, 1, 3, 7, 27, 6, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO6.C6C7.O73.C3C4=O.N425.C2CCl.C15CCCC1
[ 263.128821244, 0.9166666666666666, 4, 0, 1, 5, 17, 8, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1 ]
CCC7.O74.c14cccc5c1.C65=O.N63.c13cc9nn1C.C9C8.O8C
[ 317.173941596, 0.4117647058823529, 6, 1, 2, 6, 23, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC7.O73.[C@H]3(CCO)[C@@H]28.O42.C46=O.N65.c15ccc(C)cc1.c18cc(Br)cc(Br)c1O
[ 514.994297036, 0.35, 6, 3, 2, 8, 28, 8, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC4.n14cc3cn1.c13cncn15.C5C6N.c16ccccc1
[ 281.16404560800004, 0.25, 5, 2, 3, 5, 21, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO7.c17ccc5cc1.C85.N684.C63=O.c13ccc(Br)cn1.c14ccncc1
[ 397.04258885200005, 0.10526315789473684, 5, 0, 3, 6, 25, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC6.N865.C5C.C87=O.c17ccc%13c(C)c1.N%11%13.C%11(=O)C9.N19CCC(C(O)=NC(C)C(O)=Nc2cccc%10c2)CC1.C%12%10=O.N1%12CCOCC1
[ 634.347883192, 0.5, 12, 3, 4, 12, 46, 11, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
C#CCCCNO1.C1C=C
[ 139.099714036, 0.5, 2, 1, 0, 2, 10, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]