input
stringlengths
7
3.57k
mc_labels
sequence
Cc1cc4c(C)cc16.C14CCNCC1.N56.c15ncc(Cl)c(N=c2cc7[nH][nH]2)n1.C17CC1
[ 437.20947157600006, 0.43478260869565216, 7, 4, 5, 8, 31, 5, 0, 1, 1, 2, 1, 2, 3, 1, 1, 2 ]
CC1CCCCCCC[C@@H]2CC1.C2I
[ 308.1000988, 1, 0, 0, 1, 1, 14, 1, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1 ]
C/C=C/Cl.C=CC4.n14nc3c2ccccc21.C83.S85.c15ccc7c(C)c1.O67.C6C(=O)O
[ 444.12744133999996, 0.21739130434782608, 5, 1, 3, 7, 30, 8, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
C[C@@H]1CN8C[C@H](C)O1.S8(=O)(=O)c1ccc5cc1.C65=O.O67.C7C4.n14ccccc1=O
[ 420.1355074879999, 0.4, 8, 0, 3, 9, 29, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
O=C(O)CCCC3.C123CCC(I)(CC1)OC2
[ 338.037892468, 0.9166666666666666, 3, 1, 3, 4, 16, 5, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
CO4.c14ccc5c(N)c1.C35.C13CCSC1
[ 223.103085164, 0.5, 2, 2, 2, 3, 15, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9C.c19ccc6cc1.N16CCC8C1=O.C78=O.N17C[C@@H]5[C@H](N)C1.c15ccccc1.Cl
[ 427.20265487999995, 0.4166666666666667, 5, 2, 4, 6, 30, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
CO3.c13ccc([N+](=O)[O-])c2c1CN[C@@H](C)CN2
[ 237.11134134, 0.45454545454545453, 6, 2, 2, 6, 17, 2, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CO7.c17ccc8c5c1.O8C.[C@H]5(C)N=C(O)CCC6.O64.c14cccc3c1.C3(C)=O
[ 385.18892296399997, 0.36363636363636365, 6, 1, 2, 6, 28, 10, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
Cc1ccc5cc14.C5(=O)O.N43.C13CCN2CCCC12
[ 260.15247788, 0.5333333333333333, 4, 2, 3, 4, 19, 3, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO5.c15cccc7c14.O7C.n14c8nnc16.N8S3.C13CNCC(O)C1.c16ccc(C)o1
[ 431.16272528, 0.4, 9, 3, 4, 10, 30, 7, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Cn1c(O)nc2nc7n9c2c1=O.O78.c18ccc5nc1.c15ccccc1.C96.c16cccc(O)c1
[ 441.143704088, 0.08333333333333333, 9, 2, 5, 9, 33, 5, 0, 0, 0, 0, 2, 3, 5, 0, 0, 0 ]
O=[N+]([O-])c1cccc2c1.C2CCCCCl
[ 227.071306368, 0.45454545454545453, 3, 0, 1, 4, 15, 6, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCC2.N12CCCCC134.C4C.O3CO
[ 201.172878976, 1, 3, 1, 1, 3, 14, 5, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
O=C6C7.S75.c15ccc4nn1.c14ccc2ccccc2c1.N16CCN8CC1.c18ccccc1
[ 440.16708238800004, 0.19230769230769232, 5, 0, 5, 6, 32, 5, 0, 0, 1, 1, 3, 1, 4, 0, 1, 1 ]
CN=C(N5N1CCC6C1.C54.C14%10CCCC1.c1%10ccc2c(c1)OCCO2.C76.O78.C8C9.O9C.I
[ 559.190704696, 0.7083333333333334, 7, 1, 4, 8, 32, 8, 0, 1, 2, 3, 1, 0, 1, 1, 1, 2 ]
N#Cc1cccc6c1.C56.N54.C14CCC2CCCCC2C1
[ 268.193948768, 0.6111111111111112, 2, 1, 3, 2, 20, 3, 0, 2, 0, 2, 1, 0, 1, 2, 0, 2 ]
C=CS5(=O)=O.N253.C42=O.O4C.c13cc([N+](=O)[O-])ccc1O
[ 302.02087166, 0.1, 9, 1, 1, 10, 20, 4, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC3.N432.C2C(O)=N[C@@H]1CCS(=O)(=O)C1.C4(=O)C5.O56.c16ccc(F)cc1F
[ 390.10609918, 0.5, 7, 1, 2, 10, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC1(C)CCC4O1.C54.N15C(=O)c2cc(N)ccc2S1(=O)=O
[ 310.0987280559999, 0.5, 6, 2, 3, 7, 21, 2, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CO4.c14ccc(C(O)=N[C@H]2CCC[C@@H]23cc1S5(=O)=O.C3N.N56.C16CCCC1
[ 395.187877408, 0.631578947368421, 7, 4, 3, 8, 27, 7, 0, 2, 0, 2, 1, 0, 1, 2, 0, 2 ]
CO4.c14c5ncnc1NN.N25C.C2C3.c13ccncc1
[ 274.15420919599995, 0.3076923076923077, 7, 3, 2, 7, 20, 6, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
C=CC3.N632.C2C4=O.O47.C7C.C65=O.c15cc(Cl)cn1C
[ 284.092770084, 0.38461538461538464, 5, 0, 1, 6, 19, 6, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CN1CCN4CC1.c14ncccc13.C3N=C(O)C1(C)CCCCCC1
[ 344.257611644, 0.7, 5, 1, 3, 5, 25, 4, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CC5.N352.C2CC(=O)O.C34=O.N14CCC(C)(C(=N)O)C1
[ 271.153206152, 0.75, 7, 3, 1, 7, 19, 5, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CO6.C6C7.O78.c18ccc(C(O)=NC2CCN5CC2)cc1Br.C54.c14ccccc1
[ 446.1205048240001, 0.4090909090909091, 5, 1, 3, 6, 28, 8, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
N#Cc1cccc4c1.n14c5nc2ccc(F)c(F)c21.C5O
[ 285.071368348, 0.06666666666666667, 4, 1, 3, 6, 21, 2, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
OC32C1=CCC(Cl)C=C1.c13cccs1.C12CCNCC1
[ 309.09541294, 0.5, 2, 2, 3, 4, 20, 3, 0, 1, 1, 2, 0, 1, 1, 0, 1, 1 ]
C[C@H]2C5.N45C.C43=O.c13ccc(F)c(S6(=O)=O)c1.N6(C)C.c12ccccc1
[ 378.141341816, 0.3157894736842105, 5, 0, 2, 7, 26, 6, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CO7.c17cc8ccc1O.[C@H]18[C@H]9C(=O)C(=O)N16.C9%10=O.c1%10ccc2c(c1)OCCO2.C65.[C@@H]15CCCO1
[ 467.15801675999995, 0.4, 9, 1, 5, 9, 34, 6, 0, 0, 3, 3, 2, 0, 2, 0, 2, 2 ]
CC8.N18CCOc2ccc5cc2C1=O.N75.S7(=O)(=O)c1ccc6cc1.c16ccccc1
[ 422.13002818399997, 0.17391304347826086, 6, 1, 4, 7, 30, 5, 0, 0, 1, 1, 3, 0, 3, 0, 0, 0 ]
CC(=O)[C@@H]4C.n14c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O
[ 317.148789468, 0.4666666666666667, 8, 0, 3, 8, 23, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
C=C(Br)CN=C(O)[C@@H]2O.c12ccccc1
[ 269.005140724, 0.18181818181818182, 3, 2, 1, 4, 15, 4, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
O=C(O)C34.N3C(O)=NC2.C12CCCCS1.c14ccccc1
[ 308.1194635, 0.4666666666666667, 5, 3, 2, 6, 21, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CCC8.N584.C46.C16COc2ccccc2O1.C53=O.C13CCCN7C1.C7(=O)CC
[ 374.22055744, 0.6190476190476191, 6, 0, 3, 6, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CC1CN4CC13.C4(=O)C5.n15ccc(=N)[nH]1.N3(C)C
[ 251.17461029199998, 0.6666666666666666, 6, 2, 2, 6, 18, 3, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC%10.O6%10.C6(=O)C3.N93C.C9(=O)[C@H](C7N=C(O)[C@H](CCC%11N=C(O)O4.N75C.S5(=O)(=O)c1ccccc1[N+](=O)[O-].N%11C(=N)N8.S8(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.C4(C)(C)C
[ 910.3564759160002, 0.5641025641025641, 21, 5, 3, 23, 62, 18, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CC3.C134N=C(O)N5C1=O.c14ccc(F)cc1.C56.c16cc(C)cc(C)c1
[ 340.15870613199996, 0.3, 4, 1, 3, 5, 25, 4, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CN=C(O)c1ccc(C)c3c1.N43.C45.c15ccccc1C#N
[ 279.137162164, 0.17647058823529413, 4, 2, 2, 4, 21, 4, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CN1C(=O)C=3Nc2ccccc21.C1=3CCCC1=O
[ 242.105527688, 0.2857142857142857, 4, 1, 3, 4, 18, 0, 0, 1, 1, 2, 1, 0, 1, 1, 0, 1 ]
N#CC1=C(N)Oc2c(c6nn25C1c1ccc4cc1.C16CCCCC1.C15CC1.n14ccnc1
[ 426.21680945200006, 0.4, 7, 2, 6, 7, 32, 4, 0, 2, 1, 3, 1, 2, 3, 2, 0, 2 ]
CCC(=O)CC7.C17CCC4CC1.c14cnc6nc1.C6(=O)C8.c18ccc5cc1.C5CCF
[ 424.25260651600007, 0.5384615384615384, 4, 0, 3, 5, 31, 11, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
CC4.N45.C53C6.S62.c12cccc(C)c1.c13cccc(C)c1
[ 285.155120736, 0.3333333333333333, 1, 1, 2, 2, 20, 6, 0, 0, 0, 0, 2, 0, 2, 0, 0, 0 ]
CC6C.N567.C7CC#N.C54=O.c14csc3n1.c13ccccc1Cl
[ 333.070260812, 0.3125, 4, 0, 2, 6, 22, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
COP2(C)=O.N12CCOCCOCCOCCOCC1
[ 311.149774182, 1, 7, 0, 1, 8, 20, 2, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CC1([C@@H]2CC[C@]38CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H]%12C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1.N%138.C%13[C@H]9CO.N19CCS(O)(O)CC1.O%10%12.C%10%11=O.[C@H]1%11C[C@@H]%14C1(C)C.C%14(=O)O
[ 788.5373237719999, 0.9555555555555556, 9, 5, 8, 10, 55, 9, 0, 7, 1, 8, 0, 0, 0, 7, 1, 8 ]
CCC4.[C@H]14CC[C@H]([C@H]2CC[C@H]5CC2)CC1.C65=O.O67.c17ccc8c(F)c1F.O8C
[ 394.23195132399997, 0.6956521739130435, 3, 0, 3, 5, 28, 6, 0, 2, 0, 2, 1, 0, 1, 2, 0, 2 ]
CO6.C65=O.c15c(C)[nH]c8c1C.C8(=O)C7.S74.c14nc2c(cc1C#N)CCCC2
[ 383.13036253200005, 0.4, 6, 1, 3, 7, 27, 5, 0, 1, 0, 1, 0, 2, 2, 0, 0, 0 ]
Cc1cc2sc1Br.C\2=N/NC(=N)O
[ 260.957144976, 0.14285714285714285, 4, 3, 1, 6, 13, 2, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC1(C)CCc2nc4sc2C1.C14(N)CCC1
[ 236.13471964, 0.7692307692307693, 2, 2, 3, 3, 16, 1, 0, 2, 0, 2, 0, 1, 1, 1, 0, 1 ]
CC1OCCC14O.C4N=C(O)c1cc3on1.c13cccs1
[ 308.08307799199997, 0.42857142857142855, 6, 2, 3, 7, 21, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Fc1ccc5c(F)c1.C75.N17CCCC8C1.c18noc6n1.c16ccncc1
[ 356.144867636, 0.3157894736842105, 5, 0, 4, 7, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO3.C32=O.c12cnc(C)nc14.N45.C15CCC(O)=NC1
[ 264.122240372, 0.5, 7, 2, 2, 7, 19, 3, 0, 0, 1, 1, 0, 1, 1, 0, 0, 0 ]
N=C(c1ccc(Cl)cc1)[C@H]4CN=C(N3N2.[C@@H]3(CO)C(=N)O.S2(=O)(=O)c1ccc(Cl)cc1.c14ccccc1
[ 561.10043064, 0.16, 9, 6, 3, 12, 37, 10, 0, 0, 0, 0, 3, 0, 3, 0, 0, 0 ]
CC6CN=C(O)c1ncccc15.O45.C43.c13ccncc1.S62.c12ccccc1
[ 379.135447912, 0.19047619047619047, 5, 1, 3, 6, 27, 8, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC8.N584.C46.C16CC1.C5(=O)C7=O.N73.c13cc2c(cc1Cl)OCCCO2
[ 352.11898483199997, 0.5294117647058824, 6, 1, 3, 7, 24, 4, 0, 1, 1, 2, 1, 0, 1, 1, 0, 1 ]
CCC=%16.C=%16CC=9.C=9CC=%13.C=%13CC=7.C=7CC=3.C=3CCCC%10=O.O%10%15.C%15C6C8.O8P(=O)(O)O%11.C1%11C(O)C(O)C(O)C(O)C1O.O%146.C%14(=O)CCCCCC=4.C=4CC=2.C=2CC=5.C=5CC=%12.C=%12CCCCC
[ 932.541479282, 0.6078431372549019, 13, 6, 1, 14, 65, 37, 0, 1, 0, 1, 0, 0, 0, 1, 0, 1 ]
CCCCCCCCCCCCCC(O)=NC(C2CO.N421.C1CC5CCCCCCC.O35.C3(=O)CCCCCCCCCCC.C4(C)=O
[ 680.60672366, 0.926829268292683, 7, 2, 0, 7, 48, 36, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC5.O65.C6(=O)C1=C(C(F)(F)F)N=C2SC=C(CC7=O)N2[C@H]14.N17CCN8CC1.C8(C)=O.c14ccccc1C
[ 536.170511004, 0.44, 8, 0, 4, 12, 37, 5, 0, 0, 3, 3, 1, 0, 1, 0, 1, 1 ]
Cc1ccc3cc1.C3(=O)C5.S54.c14nncn16.c16ccccc1
[ 309.0935831, 0.11764705882352941, 4, 0, 3, 5, 22, 5, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC5.O45.C43=O.c13cc2cc6c1C#N.C2(F)F.O6C
[ 255.070699652, 0.3333333333333333, 4, 0, 1, 6, 18, 4, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCCCCC=2.C=2CC=5.C=5CCCCCCCCC3C.C143NCCN1.C4(=O)O
[ 392.340278648, 0.7916666666666666, 4, 3, 1, 4, 28, 17, 0, 0, 1, 1, 0, 0, 0, 0, 1, 1 ]
CC4.N456.C5C.[C@@H]63C[NH+]=C(O)c1c(C)noc12.C2(C)C.c13cccs1
[ 350.18967455609004, 0.5555555555555556, 5, 2, 2, 6, 24, 8, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC(C)C3.N32C(O)=NC1CCCCC14.n14cccn1.C12CC1
[ 304.226311516, 0.7647058823529411, 5, 1, 3, 5, 22, 5, 0, 2, 0, 2, 0, 1, 1, 2, 0, 2 ]
C=CN=C(C5C=4c1ccccc1)N(C)C=3[CH+]C=O.C=4C.c15ccccc1.C=3(C)c1ccc2ncccc2c1
[ 498.25398906409, 0.11764705882352941, 4, 0, 4, 4, 38, 9, 0, 0, 0, 0, 3, 1, 4, 0, 0, 0 ]
CCC3.c13n[nH]c(=NC4=O)s1.N14CCCC[C@@H]15.c15cn[nH]c1
[ 320.14193026, 0.5714285714285714, 7, 2, 3, 8, 22, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CCCCCCCCC=4.C=4CCCCCCCCN=C([O-])C5.N567.C6C(=O)O.C7C(O)=N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
[ 572.44328091591, 0.8529411764705882, 7, 2, 4, 7, 41, 23, 0, 4, 0, 4, 0, 0, 0, 4, 0, 4 ]
CC5.N56C.C6C7.N7C(=NCC3N4.c13cccs1.c14ccc2c(c1)OCCCO2.I
[ 530.121245232, 0.47619047619047616, 6, 2, 3, 8, 29, 8, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC6.O64.c14ccccc15.c15nc(O)n2cnc7c2n1.C17CCCC1
[ 324.15862588, 0.3888888888888889, 6, 1, 4, 6, 24, 4, 0, 1, 0, 1, 1, 2, 3, 1, 0, 1 ]
Cc1ccccc18.N18CCN4CC1.c14ccc(C(O)=NCCCN=C(O)N7cc13.C7(C)C.N53.C56=O.c16ccco1
[ 546.295453696, 0.36666666666666664, 10, 4, 4, 10, 40, 10, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CN1C=C2C(=O)N(N3CCN8CC3)CN2C1.C86=O.C16CCCN9C1.C9%10=O.N%107.c17ccc(Cl)cc1
[ 487.20986550000003, 0.5217391304347826, 10, 1, 5, 11, 34, 3, 0, 0, 4, 4, 1, 0, 1, 0, 3, 3 ]
CC(CO)N=C(O)N4.c14ccc3c(F)c1.N13CCOCC1
[ 297.14886972, 0.5, 6, 3, 2, 7, 21, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO6.c16cc4c(C=Nc2ccc7cc2)cc1Br.O4C.O75.c15ccccc1
[ 411.047005536, 0.09523809523809523, 4, 0, 3, 5, 26, 6, 0, 0, 0, 0, 3, 0, 3, 0, 0, 0 ]
CC5.O57.c17ccc6cc1.N836.[C@H]8(C)C(O)=[NH+]CCC4.N14CCCCCC1.S3(C)(=O)=O
[ 426.24210405209, 0.6666666666666666, 7, 2, 2, 8, 29, 10, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C=C(C%11C5(C)C.O%11%17.c1%17ccc%16cc1.O%15%16.C%15CC7(C)C.O79.C9CCC6.O6%12.C%12C4O.c14ccccc1.O5%10.C%10CCCC%14(C)C.O%148.C83.C13%13CC1O.c1%13ccccc1
[ 746.475769072, 0.5652173913043478, 8, 2, 4, 8, 54, 27, 0, 1, 0, 1, 3, 0, 3, 1, 0, 1 ]
CO7.c17ccc8nn1.O85.C15CCN6C1.C64=O.C14CCCCC1
[ 305.1739415960001, 0.6875, 6, 0, 3, 6, 22, 4, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CC(C)C3.C13CN4C(C)CN1.C45.c15cncc(Br)c1
[ 325.115359868, 0.6666666666666666, 3, 1, 2, 4, 19, 4, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cc1ccc2c(c1)C1C(=C2)[C@@H](O)C[C@H]13.c13c4cccc1Cl.O4C(F)F
[ 362.08851390399997, 0.3, 2, 1, 4, 5, 25, 3, 0, 2, 0, 2, 2, 0, 2, 1, 0, 1 ]
O=[N+]([O-])c1cc(C=8ccc1Cl.C=8C(O)=Nc1ccc5c(Cl)c1.N15CCN7CC1.C76.c16ccccc1Cl
[ 544.083573636, 0.19230769230769232, 7, 1, 4, 10, 36, 7, 0, 0, 1, 1, 3, 0, 3, 0, 1, 1 ]
CC3.n13ccnc1C=4.C=4C=5.C=5C(=O)C=6.C=6c1nccn12.C2C
[ 296.16371126, 0.23529411764705882, 5, 0, 2, 5, 22, 7, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
O=C(O)CCC(O)=Nc1nnc8s1.S68.C67.[C@]175Oc2cc(O)ccc2C(=O)[C@@H]14.c15ccc(Cl)cc1Cl.c14ccc(F)cc1
[ 647.0154609399999, 0.17857142857142858, 9, 3, 5, 14, 42, 9, 0, 0, 1, 1, 3, 1, 4, 0, 0, 0 ]
CCCC3CC.c13n[nH]c2c1CCNC2
[ 207.17354767199998, 0.75, 3, 2, 2, 3, 15, 4, 0, 0, 1, 1, 0, 1, 1, 0, 0, 0 ]
O=C4O.c14cnc6[nH]1.c16cccc5c1.N15CCCC1
[ 257.11642672, 0.2857142857142857, 5, 2, 3, 5, 19, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4(C)I.c14ccc6cc1.c16cc5on1.C85.O78.C79=O.c19cc(Cl)cnc1Cl
[ 515.9504456999999, 0.21052631578947367, 5, 0, 3, 8, 27, 5, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
C[Si](C)(C)CC7.O7C5.n15cc2cc6cc8c2n1.c16cnc(=N)[nH]c1.c18cc2ccccc2s1
[ 473.1705580140001, 0.24, 6, 2, 5, 8, 33, 7, 0, 0, 0, 0, 2, 3, 5, 0, 0, 0 ]
CCS(=O)(=O)c1ccc2oc4nc2c1.C54.O56.c16ccc7cc1F.C7(C)=O
[ 377.07332183200003, 0.2222222222222222, 6, 0, 3, 8, 26, 6, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CCC4.N435.C3CC.c15ccnc2ccccc12
[ 228.16264864, 0.4, 2, 0, 2, 2, 17, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc3cc1.n13[nH]nnc1=NCCC(=O)O
[ 247.106924656, 0.2727272727272727, 7, 2, 2, 7, 18, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.c15nc2ccc(Cl)c(S(=O)(=O)C4(C)C)c2o1.C14COC1
[ 371.09580686399994, 0.5882352941176471, 5, 0, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1ccc%11cc1.C8%11.n18nc(C)c(C=5c1C.C=5C7=O.O7%10.C%10C9=O.N19CCN6CC1.c16ccc(F)cc1
[ 490.23801907200004, 0.32142857142857145, 7, 0, 4, 8, 36, 7, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CCCCC=1.C=1CCCCCCCC3=O.O34.C4C5C.O52.C2CCCCCCC
[ 396.36034539599996, 0.88, 3, 0, 0, 3, 28, 21, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
CC2.O42.C4(=O)CC5C.N5(C)C(O)=NCC3.c13ccc(F)cc1
[ 310.16927081600005, 0.5, 5, 1, 1, 6, 22, 7, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CN5C.c15ccc4cc1.N4C(S)=NN=C(O)c1cc2cc(F)ccc2o1
[ 372.105625004, 0.1111111111111111, 6, 2, 3, 8, 26, 4, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
Cc1ccc2c(c1)c6c(C)n25.c16nc2cc4ccc2s1.C4(F)(F)F.C5C(=O)O
[ 404.08063338, 0.2, 4, 1, 4, 8, 28, 3, 0, 0, 0, 0, 2, 2, 4, 0, 0, 0 ]
CC%10.O6%10.C6%11=O.c1%11c5n8c2ccc3cc12.C75.N17CCOCC1.c18ccc4cc1.O4C.O93.C9(C)=O
[ 452.19473661599994, 0.36, 8, 0, 4, 8, 33, 7, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CO3.c13ccc2ncc(=O)cc-2[nH]1
[ 176.058577496, 0.1111111111111111, 4, 1, 2, 4, 13, 1, 0, 0, 2, 2, 0, 0, 0, 0, 0, 0 ]
Cn1cncc13.c13nnc2n1CCC4C2.C4N
[ 232.14364451199998, 0.5454545454545454, 6, 2, 3, 6, 17, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CO7.c17ccc5cc1.N65.C6(=O)C8.N84C.C4C39.c19cccs1.N13CCOCC1
[ 389.17731272400005, 0.45, 6, 1, 3, 7, 27, 8, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC8C.O89.c19ncnc2ccc6cc12.N16CCN7CC1.C75=O.C15CCC(O)=NC1
[ 397.211389724, 0.5238095238095238, 8, 1, 4, 8, 29, 4, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
CO3.c13ccc(C2=NN(C(C)C)N[NH2+]2)cc1
[ 221.13968758408998, 0.36363636363636365, 5, 3, 2, 5, 16, 3, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]