input
stringlengths
7
3.57k
mc_labels
list
CN8C.c18ccc([C@H]2c3sc(=O)n5c3S[C@@H]3C(=O)N6C(=O)[C@H]23)cc1.C5C(O)=Nc1ccccc1.c16cccc7c1.C7(F)(F)F
[ 638.1269319400001, 0.22580645161290322, 8, 1, 6, 13, 44, 6, 0, 0, 2, 2, 3, 1, 4, 0, 1, 1 ]
CC2N=C(O)c1ccc(N)c(Br)c1.c12cn[nH]c1
[ 308.0272731360001, 0.16666666666666666, 5, 4, 2, 6, 18, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=P(CC6(c1ccccc1)c1ccccc1.N683.C8CP(=O)(c1ccccc1)c1ccccc1.C35.c15cccc9c1.C49.N47%10.C7CP(=O)(c1ccccc1)c1ccccc1.C%10CP(=O)(c1ccccc1)c1ccccc1
[ 1048.381655048, 0.15625, 6, 0, 9, 10, 74, 24, 0, 0, 0, 0, 9, 0, 9, 0, 0, 0 ]
CC1CCCCN14.S4(=O)(=O)c1cccc(C(O)=NC23CCC2)c1.C3(=O)O
[ 380.14059286799994, 0.5555555555555556, 7, 2, 3, 8, 26, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC(CC(O)=Nc1ccccc13C(C)(C)C.N13CCN5CC1.C5C4.c14ccncc1
[ 408.288911772, 0.52, 5, 1, 3, 5, 30, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC(O)=N3.c13cc2ccn1.N2(C)N=[N+]=[N-]
[ 206.09160894, 0.25, 7, 1, 1, 7, 15, 3, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
C1CCNC4CC1.C43.C13CCOCC1
[ 197.177964356, 1, 2, 1, 2, 2, 14, 2, 0, 0, 2, 2, 0, 0, 0, 0, 2, 2 ]
CO6.C63=O.[C@H]13CN(C)C(=O)N15.C15CCN7CC1.C74.c14ccc(Cl)c(C)c1
[ 379.166269372, 0.5789473684210527, 6, 0, 3, 7, 26, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CC(C)(C)CN=C(O)N3.c13cccc2c1OCCO2
[ 264.1473925, 0.5, 5, 2, 2, 5, 19, 2, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CCCC4.N84C.C86=O.c16ccc5cc1.n15ncc9c1N.C79=O.O73.C3C
[ 344.184840628, 0.3888888888888889, 7, 2, 2, 7, 25, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(O)=N[C@H]4CC(O)=NC2(C)C.c12cccc3c1.C3(F)(F)F.c14ccccc1
[ 392.171162636, 0.3333333333333333, 4, 2, 2, 7, 28, 6, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
N#CC3.N635.C64=O.c14cc2c(Br)cccc2[nH]1.C15CCCC1
[ 345.047674232, 0.375, 4, 1, 3, 5, 21, 3, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
Nc1ccc(Cl)nc12.N42.C43.c13ccccc1
[ 233.071975064, 0.08333333333333333, 3, 3, 2, 4, 16, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
N#CCS2(=O)=O.N42.C4C3.c13ccc(Cl)cc1
[ 258.022976272, 0.3, 4, 1, 1, 6, 16, 5, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C#CCN=C(O)C7.O67.C6(=O)C=5.C=5c1ccc3c(S4(=O)=O)c1.O3C.N14CCCCC1
[ 420.135507488, 0.4, 8, 1, 2, 9, 29, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO5.c15cc(F)c%14c(F)c1.c1%14c%12c(=O)n%13n1C.N8%12.C87=O.c17ccc6cc1.O6C(F)F.c1%13cc9cc(C)n1.O%109.C%10%11.C1%11(C)COC1
[ 616.1944974959999, 0.3, 10, 1, 5, 14, 44, 10, 0, 0, 1, 1, 2, 2, 4, 0, 1, 1 ]
CO5.C5(=O)C3.N63C.C64=O.c14cc(Cl)c2c(Cl)c1.O2C
[ 305.022163256, 0.3333333333333333, 5, 0, 1, 7, 19, 4, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC5.N52C(O)=NC1CN4CC1C.C2C3.c13nccs1.C4(C)C
[ 324.198382516, 0.75, 5, 1, 2, 6, 22, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC7.O73.c13ccc8cc1.C58=O.N546.C4C.c16cccc(O)c1
[ 285.136493468, 0.23529411764705882, 4, 1, 2, 4, 21, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC(C)(C)CC3=O.N13CC[C@H]2CNC[C@H]21
[ 210.173213324, 0.9166666666666666, 3, 1, 2, 3, 15, 1, 0, 0, 2, 2, 0, 0, 0, 0, 2, 2 ]
CN=C(O)C6.O63.c13ccc8cc1.C48.N45.c15nccc7n1.O7C
[ 302.137890436, 0.26666666666666666, 7, 2, 2, 7, 22, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCC[C@@H](N=C(O)O5C(O)=[NH+]C4.C5(C)(C)C.c14ccc2cc1.O62.C6C3.N3(C)C
[ 394.27003305209, 0.6190476190476191, 7, 3, 1, 7, 28, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCC5(C)C.N56.C6[C@@H]2C.N23C.C34.c14ccc(F)cc1
[ 266.215827084, 0.625, 2, 1, 1, 3, 19, 7, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC6.O63.c13cccc4c1.N54.S5(=O)(=O)c1cc(F)cc(F)c1
[ 313.058420716, 0.14285714285714285, 4, 1, 2, 7, 21, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC4.c14c(C(O)=NNc2cccnn2)cnn13.c13ccccc1C
[ 322.15420919599995, 0.17647058823529413, 7, 2, 3, 7, 24, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC5.O57.c17cc(C(O)=NC8c([N+](=O)[O-])cc13.c18c4noc16.C4C.C6C.O3C
[ 377.15868545599994, 0.4444444444444444, 9, 1, 2, 9, 27, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cccc5c1.C65.S64.c14c(N)c3nn1C.C3(C)C
[ 275.145618672, 0.4, 3, 2, 2, 4, 19, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
O=C65.N63.c13c4[nH+]c2ccccn12.c14cccs1.c15ccc2c(c1)OCO2
[ 364.07503872808996, 0.05263157894736842, 6, 2, 5, 7, 26, 3, 0, 0, 1, 1, 1, 3, 4, 0, 0, 0 ]
CO4.C14CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC5CC(=O)C(C)C=C(C)C(O)C%10C(=O)C(C)CC(C)C=CC=CC=C1C.C5(C)C9.C19CCCC6C1.O86.C8C7=O.O73.C3CO.O%10C
[ 985.576270956, 0.7407407407407407, 16, 3, 4, 16, 70, 10, 0, 1, 3, 4, 0, 0, 0, 1, 2, 3 ]
CC9.C19/C=C(\C)CC(C)CC8C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C=6C)C(C)CCC1=O)C(C)CC25.O8C.C=6C1CCC4C(O)C1.O74.C7(C)C.O5C
[ 803.5183621560001, 0.8222222222222222, 12, 2, 4, 12, 57, 7, 0, 1, 3, 4, 0, 0, 0, 1, 2, 3 ]
CC(C)CC6.O63.c13ccc4cc1Br.c14nnc5o1.C5Cl
[ 358.00836753199997, 0.42857142857142855, 4, 0, 2, 6, 20, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1CCCCN14.C4(=O)C2.N12CCNCC13.c13cccc(Cl)c1
[ 335.176440132, 0.6111111111111112, 4, 1, 3, 5, 23, 3, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CN32.c13cc(F)c(Br)cc1[N+](=O)[O-].C12CCCCC1O
[ 346.032832692, 0.5384615384615384, 5, 1, 2, 7, 20, 3, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CO6.c16cc2c(c5c1O)[C@H](C)N(C)CC2.c15cc(O)cc2c1[C@H](C)N(C)CC2
[ 382.22564282, 0.4782608695652174, 5, 2, 4, 5, 28, 2, 0, 0, 2, 2, 2, 0, 2, 0, 0, 0 ]
NC3.c13ccc4cc12.O4C(F)(F)F.O2C(F)(F)F
[ 275.03809778400006, 0.3333333333333333, 3, 2, 1, 9, 18, 3, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC4.c14c3ccc2cnccc12.O53.C15CCN(C)CC1
[ 270.173213324, 0.47058823529411764, 3, 0, 3, 3, 20, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CCN=C(N6N4.C6C3(C)C.S3C.C14CCN5CC1.c15cccs1
[ 354.19118896000003, 0.7058823529411765, 4, 2, 2, 6, 23, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
COC1=CC(=C6C=C(OC)C1=O.N6N=C5O.c15ccc2[nH]c3c(c2c1)CCCC3
[ 393.16885621599994, 0.2727272727272727, 7, 3, 4, 7, 29, 5, 0, 2, 0, 2, 1, 1, 2, 0, 0, 0 ]
O=C1C=CC=CC1=N/C=C\N3.c13ccccc1O.[Zn+2]
[ 304.01792266418, 0, 4, 2, 2, 5, 19, 3, 0, 1, 0, 1, 1, 0, 1, 0, 0, 0 ]
O=C63.C13NNCC1Cl.N16CCCC5C1.C15NNCC14.c14ccc(F)cc1
[ 381.17316632, 0.6111111111111112, 6, 4, 4, 8, 26, 3, 0, 0, 3, 3, 1, 0, 1, 0, 3, 3 ]
NC3C4=O.C14CCOC2(CCOCC2)C1.c13cccs1
[ 295.124214532, 0.6666666666666666, 4, 2, 3, 5, 20, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CCC(C)C(O)=Nc1cc(N=C(O)CN=C(O)C2CCN8CC2)ccc1Cl.C8(C)C(O)=Nc1cccc6c1C.C76=O.N745.C4C.C5C
[ 654.3296462840001, 0.5, 11, 4, 3, 12, 46, 13, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO7.c17ccc4cc1.C46N=C(O)c1cccc5c1.N15C(=O)CCC1=O.c16ccccc1
[ 414.157957184, 0.16, 6, 1, 4, 6, 31, 6, 0, 0, 1, 1, 3, 0, 3, 0, 1, 1 ]
CC3.c13ccc4s1.C4C=2C.C=2CC5.N56.C6(C)(C)C
[ 265.186420864, 0.625, 1, 1, 1, 2, 18, 6, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
O=C7C8.O84.c14ccc(C=6cc1Cl.C1=6SC(=O)N9C1=O.C9C(O)=Nc1ccccc1.N75.c15ccc(Cl)cc1
[ 555.0422470679999, 0.07692307692307693, 8, 2, 4, 11, 37, 8, 0, 0, 1, 1, 3, 0, 3, 0, 1, 1 ]
CC%14=O.O%14%11.[C@H]1%11C=C[C@H]2[C@H]3Cc4cc(N=Nc5ccc(C=%13cc5)c(O)c5c4[C@@]2(CCN3C)[C@H]1O5.C=%13c1ccc(N=Nc2cc3c4c(c2O)O[C@H]2[C@@H]%12C=C[C@H]5[C@@H](C3)N(C)CC[C@@]452)cc1.O%15%12.C%15(C)=O
[ 886.36901256, 0.38461538461538464, 14, 2, 12, 14, 66, 8, 0, 4, 4, 8, 4, 0, 4, 0, 2, 2 ]
CN6C.C6C2.N523.C54=O.c14ccc(Cl)cn1.C13CCCCC1
[ 309.160790068, 0.625, 4, 0, 2, 5, 21, 5, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
CO7.C7CC4.N46.c16ncnc5c1[N+](=O)[O-].N15C[C@]2(C)C[C@H]1CC(C)(C)C2
[ 363.227039788, 0.7777777777777778, 8, 1, 3, 8, 26, 7, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
c1ccc7cc1.c17ccc8cc1.N856.c15ccc2c(c1)-c1ccccc1-c1ccccc1C21c2ccccc2-c2ccccc21.c16ccc2c(c1)oc1ccccc12
[ 725.27186474, 0.01818181818181818, 2, 0, 12, 2, 57, 4, 0, 2, 0, 2, 9, 1, 10, 0, 0, 0 ]
CN1CCC(N=c2nc4[nH]c(NN)n2)C1=O.N14CCCC1
[ 292.17600725999995, 0.6666666666666666, 9, 4, 3, 9, 21, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CCCC6=O.N16CCCC18.C78=O.N75.c15ccc3cc1.O34.c14ccc(C)cc1
[ 366.194342692, 0.36363636363636365, 5, 1, 3, 5, 27, 6, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO7.c17cc(C=8ccc1O.C=8C6=O.N635.C3CCC4.N4(C)C.C15CCC(C)CC1.Cl
[ 424.249270724, 0.6086956521739131, 5, 1, 2, 6, 29, 9, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC5.c15cc2c3c([nH]c2cc1S6(=O)=O)CCCC3=O.[N-]64.c14ccc(F)c(F)c1
[ 403.09334342390997, 0.25, 5, 1, 4, 8, 28, 4, 0, 1, 0, 1, 2, 1, 3, 0, 0, 0 ]
CC6.N672.C7C.C2C3.N358.C5C(O)=Nc1ccc(C)cc1C.C84.c14ccccc1
[ 367.262362676, 0.43478260869565216, 4, 1, 2, 4, 27, 10, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
O=C64.c14ccc5s1.c15ccccc1.N16CCC7C1.O73.c13cccnc1
[ 350.108898816, 0.2, 4, 0, 4, 5, 25, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
N=C(O)C5.S54.c14nc2ccc(N=C(O)c3ccccc3)cc2s1
[ 343.04491865600005, 0.0625, 5, 3, 3, 7, 23, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CO7.c17ccccc14.C4CC(O)=NCC(C5N=C(O)C6.c15c[nH]c2ccccc12.O63.c13ccc(Cl)c(Cl)c1
[ 553.1535117679999, 0.2413793103448276, 7, 3, 4, 9, 38, 12, 0, 0, 0, 0, 3, 1, 4, 0, 0, 0 ]
CO4.c14ccc2c(c1)N=C(O)C3N2.C3C(C)C
[ 234.136827816, 0.46153846153846156, 4, 2, 2, 4, 17, 3, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
Cc1c5oc2c1C(=O)CCC2.C65=O.N63.C13CCOC14.c14ccc(F)c(F)c1
[ 375.128214528, 0.4, 5, 1, 4, 7, 27, 3, 0, 1, 1, 2, 1, 1, 2, 0, 1, 1 ]
CC=3.C=3C(O)=NCC5.c15nc2ccccc2n14.C4C6=O.N67C.C7CCC
[ 356.221226136, 0.45, 6, 1, 2, 6, 26, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)CC2.N21.C1C(C)CO
[ 159.162314292, 1, 2, 2, 0, 2, 11, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc(S7(=O)=O)cc1.N74.c14n[nH]c2c1C=CC65C2.c16ccccc1.c15cccnc1
[ 442.146346944, 0.12, 6, 2, 5, 7, 32, 5, 0, 1, 0, 1, 2, 2, 4, 0, 0, 0 ]
CO4.c14ccc([N+](=O)[O-])cc1C(O)=NCC2.N23.S3(=O)(=O)c1cc(C)ccc1C
[ 407.115106392, 0.2777777777777778, 9, 2, 2, 10, 28, 8, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC(O)=Nc1ccc6cc1.C76=O.O74.C4C5=O.c15ccc2c(c1)[C@@H](C)C(O)=N2
[ 366.121571676, 0.2, 7, 2, 3, 7, 27, 5, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CC(C)(C4CO.O42.C23.c13ccc(Cl)cc1F
[ 246.082285652, 0.5, 2, 1, 1, 4, 16, 5, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
N=C(O)N4.[C@H]4(C2C(O)=NN=C(O)CCC3.c12ccccc1.c13ccccc1
[ 368.18484062799996, 0.25, 7, 5, 2, 7, 27, 9, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC1CCc2ccccc2N14.C47.c17cccc6c1.c16ccc%10cc1.C8%10.O89.c19cncc5c1.C5(=O)O
[ 464.2099927559999, 0.2, 5, 1, 5, 5, 35, 7, 0, 0, 1, 1, 3, 1, 4, 0, 0, 0 ]
CC7=O.N17CCN8CC1.C89=O.c19cc6ccn1.N46.C4C5.N15CCOCC1
[ 361.211389724, 0.6111111111111112, 8, 1, 3, 8, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
OC(=NCC6N5.O63.c13ccc4nn1.c14ccc(F)cc1.c15ccc(F)c(Cl)c1
[ 404.08515984, 0.10526315789473684, 6, 2, 3, 9, 28, 6, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
N#CC1CCCCCC12.N42.C43.C13CCC(O)=N1
[ 235.168462292, 0.8461538461538461, 4, 2, 2, 4, 17, 3, 0, 1, 1, 2, 0, 0, 0, 1, 0, 1 ]
Cc1ccc8c7c1.C38.N3C(=N)N4.C14CCCCCC1.O57.C56.C16CCOC1.I
[ 487.16957532799995, 0.6666666666666666, 5, 3, 3, 6, 27, 6, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
OC14CCCCCC1.C54.N53.c13c(F)cccc1Br
[ 315.06340454800005, 0.5714285714285714, 2, 2, 2, 4, 18, 3, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
OC(C4=NC5.[C@@H]14Sc2ccccc2N=C1O.[C@@H]15CCN3C1.c13ccc6cc1.O6C(F)(F)F
[ 465.133397224, 0.36363636363636365, 6, 2, 4, 10, 32, 6, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CON(C)C5=O.c15ccc3cc1.N63.C6(=O)CC4C.c14cccc(F)c1
[ 344.15362075200005, 0.2631578947368421, 5, 1, 2, 6, 25, 6, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CN3.C3C5.C15CCN6CC1.C6(=O)C4C.C14CC1.Cl
[ 274.181191164, 0.9285714285714286, 3, 1, 2, 4, 18, 5, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2 ]
CCCCN=C(O)C1CSCN13.C32=O.c12ccc(Cl)c(C)c1
[ 340.101226592, 0.5, 4, 1, 2, 6, 22, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC1SCCCNC12.c12ccco1
[ 197.0874351, 0.6, 2, 1, 2, 3, 13, 1, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC[C@H]3C.O32.c12ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1
[ 313.142641468, 0.23529411764705882, 6, 1, 2, 6, 23, 7, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CO5.C54=O.C14C[C@H]1C=3.C=3CCCCCCC2=O.N12CCC[C@H]1C(=N)O
[ 350.22055744, 0.7368421052631579, 6, 2, 2, 6, 25, 10, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2 ]
Cn1cc5cn1.C5CC7=O.O78.C18CCN4CC1.C46.c16ccsc1
[ 333.1510979760001, 0.5294117647058824, 5, 0, 3, 6, 23, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc(C)n5n1.C5CC3.N63.C6(=O)C7=O.N74.c14cccnc18.c18ccccc1
[ 377.18517497600004, 0.23809523809523808, 7, 2, 3, 7, 28, 6, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Clc1cc(=NCCC5[nH]c4n1.c15nc2ccccc2[nH]1.C14CC1
[ 327.125073256, 0.35294117647058826, 5, 2, 4, 6, 23, 5, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
CO4.C4(=O)C3.n13cnc2c(O)nc(=N)[nH]c21
[ 223.070539148, 0.25, 8, 3, 2, 8, 16, 2, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC=1.C=1(N=[N+]=[N-])C(C)C(C)CC
[ 167.14224754399999, 0.7777777777777778, 3, 0, 0, 3, 12, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
C4.c14nc2ccc3ccc(N)cc3c2[nH]1
[ 197.095297352, 0.08333333333333333, 3, 3, 3, 3, 15, 0, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C=CC8.O87.c17c6cc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1I.O56.C5C
[ 518.0338697079999, 0.22727272727272727, 7, 2, 4, 8, 30, 6, 0, 0, 2, 2, 2, 0, 2, 0, 0, 0 ]
CN5C.C54=O.[C@H]14CSCN12.C23=O.c13ccnc(Cl)c1
[ 299.049525368, 0.4166666666666667, 5, 0, 2, 7, 19, 2, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO3.c13cc2ccc(=O)oc2c5c1O.O65.C16O[C@H]4[C@H](O)[C@H](O)[C@H]1O.C4O
[ 370.0899967759999, 0.4375, 10, 5, 3, 10, 26, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO5.c15sc3cc1Br.C23.N24.C4CC(C)O
[ 293.00851185199997, 0.6, 3, 2, 1, 5, 15, 6, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC4(C)C.O4C(O)=N[C@@H](CO)[C@H]23.c12ccccc1.c13ccc(O)cc1
[ 343.17835828, 0.35, 5, 3, 2, 5, 25, 5, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CCCC3.N63.C65=O.c15ccc(=Nc2cccc4c2)[nH]n1.C4(C)=O
[ 312.15862588000005, 0.29411764705882354, 6, 2, 2, 6, 23, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
C=CC12CC3CC(CC5(C3)C1)C2.O5CO6.C6C4.O4C
[ 266.188194692, 0.875, 3, 0, 4, 3, 19, 7, 0, 4, 0, 4, 0, 0, 0, 4, 0, 4 ]
CC8.c18ccc4cc1.C34C(O)=NCC5=O.O5C.N736.C7(=O)CN=C(O)O2.C2(C)(C)C.C6(C)C
[ 449.25258584, 0.5652173913043478, 9, 2, 1, 9, 32, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC4.c14nc5n[nH]1.c15ccc(C(O)=Nc2ccc6cc2)cc1.N6C(=N)O
[ 350.14912381600004, 0.1111111111111111, 8, 5, 3, 8, 26, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C[C@@H]1N=c2c7n[nH]c2=CC=C1c1cn[nH]c1.c17cc2c6ccnc2[nH]1.c16ccccc1F
[ 423.1607717960001, 0.08333333333333333, 7, 3, 6, 8, 32, 3, 0, 0, 1, 1, 1, 4, 5, 0, 0, 0 ]
Cc1ccccc16.N16c2cc5cc3c2B(c2ccccc2-3)c2cccc(C)c21.N15c2ccccc2C2(C)CCCCC12C
[ 556.3049795840001, 0.25, 2, 0, 9, 3, 43, 2, 0, 1, 3, 4, 5, 0, 5, 1, 0, 1 ]
CCCC4.N4=C(O)N/N=C\3.c13ccc2c(c1)[n+](=O)c(C)c(C)n2[O-]
[ 331.164439532, 0.375, 8, 2, 2, 8, 24, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCC(CC)(CN=C(O)C1SCCc2sccc21)C3=O.O3C
[ 341.11193559599997, 0.625, 4, 1, 2, 6, 22, 6, 0, 0, 1, 1, 0, 1, 1, 0, 0, 0 ]
N#Cc1cccc4c1.N4C(O)=NC3.c13cc[nH]c1
[ 240.101111004, 0.07692307692307693, 5, 3, 2, 5, 18, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC4.N458.C5C.c18ccc(/C=N/c2cc6c7c3c2)c(O)c1.O6C.O7C.O3C
[ 358.18925731199994, 0.35, 6, 1, 2, 6, 26, 8, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]