smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O1C=C(C=N1)C1=CC=CS1 | c1csc(-c2cnoc2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnoc2)c1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
CC#CC1=CSC(C=C)=N1 | C=Cc1nc(C#CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC(C)CN1SC=NC1=N | CC(C)Cn1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 157.242 | 40.7967 | 1.08007 | 4 | 1 | 21 | 41.67 |
O=S1(=O)OCC=CC1C#N | N#CC1C=CCOS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCO1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
O=S1(=O)NCC2=C1N=CO2 | O=S1(=O)NCc2ocnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2ocnc21 | 160.154 | 30.5285 | -0.5335 | 4 | 1 | 14 | 72.2 |
CC1=C2C(N)CN2C(=N)S1 | Cc1sc(=N)n2c1C(N)C2 | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2 | 155.226 | 39.8291 | 0.35089 | 4 | 2 | 19 | 54.8 |
CC=CS(=O)(=O)OC(N)=N | CC=CS(=O)(=O)OC(=N)N | false | CCCC(C)(C)CC(C)C | 164.186 | 36.7329 | -0.24013 | 4 | 2 | 18 | 93.24 | |
CCC1=CC(=N)NS1(=O)=O | CCC1=CC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1C=CS(=O)(=O)N1 | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
N=C1SNC(OCC#C)=N1 | C#CCOc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.182 | 36.6474 | -0.03733 | 4 | 2 | 15 | 61.76 |
NC1CC1(C=C)S(O)(=O)=O | C=CC1(S(=O)(=O)O)CC1N | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 163.198 | 37.069 | -0.47 | 3 | 2 | 19 | 80.39 |
CNN=CC#CS(O)(=O)=O | CNN=CC#CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.17 | 36.8763 | -0.9597 | 4 | 2 | 16 | 78.76 | |
CNS(=O)(=O)C=CCOC | CNS(=O)(=O)C=CCOC | true | CCCCCC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
O=S1(=O)OCC11CCCO1 | O=S1(=O)OCC12CCCO2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12CCCO2 | 164.182 | 32.7888 | -0.1469 | 4 | 0 | 18 | 52.6 |
S=C1NNCC2C(C#N)N12 | N#CC1C2CNNC(=S)N12 | false | CCC1C2CCCC(C)C12 | S=C1NNCC2CN12 | 154.198 | 38.7644 | -1.04452 | 3 | 2 | 16 | 50.86 |
CN=C(N)CS(=O)(=O)CO | CN=C(N)CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 166.202 | 38.419 | -1.662 | 4 | 2 | 20 | 92.75 | |
OC=C1C=CC2=C1C=CS2 | OC=C1C=Cc2sccc21 | false | CCC1CCC2CCCC12 | C=C1C=Cc2sccc21 | 150.202 | 43.9588 | 2.6738 | 2 | 1 | 16 | 20.23 |
CC1=NSN2CCCN=C12 | CC1=NSN2CCCN=C12 | true | CC1CCC2CCCCC12 | C1=NSN2CCCN=C12 | 155.226 | 44.325 | 1.1283 | 4 | 0 | 19 | 27.96 |
CC(C)C1=C(O)SN=C1C | Cc1nsc(O)c1C(C)C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 157.238 | 42.6048 | 2.28052 | 3 | 1 | 21 | 33.12 |
CC(OC=C)S(=O)(=O)C=O | C=COC(C)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 164.182 | 36.4143 | 0.0975 | 4 | 0 | 18 | 60.44 | |
CCN1CC(C1)NC(N)=S | CCN1CC(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
O=C1CCCNS(=O)(=O)C1 | O=C1CCCNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=C1CCCNS(=O)(=O)C1 | 163.198 | 36.0305 | -0.7313 | 3 | 1 | 19 | 63.24 |
C=C1C=CN2C1CS2(=O)=O | C=C1C=CN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1C=CN2C1CS2(=O)=O | 157.194 | 37.6938 | 0.0839 | 2 | 0 | 17 | 37.38 |
CN1CCCCNS1(=O)=O | CN1CCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCCCN1 | 164.23 | 38.7865 | -0.4536 | 2 | 1 | 22 | 49.41 |
COS(=O)(=O)C(N)CCN | COS(=O)(=O)C(N)CCN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.5756 | -1.4038 | 5 | 2 | 22 | 95.41 | |
CC1NS(=O)(=O)CC1C#N | CC1NS(=O)(=O)CC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 160.198 | 35.4875 | -0.55232 | 3 | 1 | 18 | 69.96 |
CNCC(C)OS(N)(=O)=O | CNCC(C)OS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.218 | 37.5809 | -1.1856 | 4 | 2 | 22 | 81.42 | |
CC1CNC2=NSN=C2O1 | CC1CNc2nsnc2O1 | false | CC1CCC2CCCC2C1 | C1COc2nsnc2N1 | 157.198 | 38.4887 | 0.7309 | 5 | 1 | 17 | 47.04 |
CC1(C)C2N1C(=S)NC2=C | C=C1NC(=S)N2C1C2(C)C | false | CC1CC(C)C2C1C2(C)C | C=C1NC(=S)N2CC12 | 154.238 | 44.5797 | 0.851 | 1 | 1 | 20 | 15.04 |
OC1=C(CC#C)NC(=N)S1 | C#CCc1[nH]c(=N)sc1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.194 | 38.7262 | 0.43697 | 3 | 3 | 16 | 59.87 |
CCCC1C(C)NS1(=O)=O | CCCC1C(C)NS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
C(NC1=CSN=C1)C1CN1 | c1nscc1NCC1CN1 | false | C1CCC(CCC2CC2)C1 | c1nscc1NCC1CN1 | 155.226 | 42.3944 | 0.5268 | 4 | 2 | 19 | 46.86 |
CC(O)C1=C(C)N=C(N)S1 | Cc1nc(N)sc1C(C)O | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 41.8972 | 1.08702 | 4 | 2 | 20 | 59.14 |
OCCC1=CC=NS1(=O)=O | O=S1(=O)N=CC=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CC=N1 | 161.182 | 37.1976 | -0.3331 | 3 | 1 | 17 | 66.73 |
NC1CNS(=O)(=O)C1C#C | C#CC1C(N)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 160.198 | 37.5189 | -1.7515 | 3 | 2 | 18 | 72.19 |
C=C1C2CC(CS1(=O)=O)O2 | C=C1C2CC(CS1(=O)=O)O2 | true | CC1C2CC(C2)CC1(C)C | C=C1C2CC(CS1(=O)=O)O2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CCCC(C)NS(N)(=O)=O | CCCC(C)NS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.246 | 40.6129 | -0.0319 | 2 | 2 | 24 | 72.19 | |
O=S1(=O)NCC1OC1CC1 | O=S1(=O)NCC1OC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)NCC1OC1CC1 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
CC1CN(O)C(=S)N1N=C | C=NN1C(=S)N(O)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 159.214 | 41.9405 | 0.2822 | 3 | 1 | 19 | 39.07 |
NNS(=O)(=O)CC1COC1 | NNS(=O)(=O)CC1COC1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 166.202 | 35.4189 | -1.5741 | 4 | 2 | 20 | 81.42 |
CCC=CS(=O)(=O)C(C)C | CCC=CS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 162.254 | 43.4868 | 1.7333 | 2 | 0 | 24 | 34.14 | |
CN1C(O)=CC2=C1SC=N2 | Cn1c(O)cc2ncsc21 | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
CCC1=NSC2=C1CC=C2 | CCc1nsc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 151.234 | 44.23 | 2.2748 | 2 | 0 | 19 | 12.89 |
CC1CNC2=C(C1)N=NS2 | CC1CNc2snnc2C1 | false | CC1CCC2CCCC2C1 | C1CNc2snnc2C1 | 155.226 | 41.2667 | 1.1422 | 4 | 1 | 19 | 37.81 |
COC1=NC=C(Cl)C(N)=N1 | COc1ncc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 159.576 | 38.0064 | 0.7208 | 4 | 1 | 16 | 61.03 |
OC12CC1NNC(=S)NC2 | OC12CNC(=S)NNC1C2 | false | CC1CCC2CC2(C)CC1 | S=C1NCC2CC2NN1 | 159.214 | 40.2269 | -1.5279 | 3 | 4 | 19 | 56.32 |
CC=CN1SC(=NC)N=C1 | CC=Cn1cnc(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CC1=C(N)N=CC(Cl)=C1Cl | Cc1c(N)ncc(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 177.034 | 43.4064 | 2.27902 | 2 | 1 | 16 | 38.91 |
CCNN1SC(C=C1)=NO | CCNn1ccc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.5602 | 0.4029 | 5 | 2 | 19 | 49.55 |
COC(C)(C)C1=NN=CS1 | COC(C)(C)c1nncs1 | false | CCC(C)(C)C1CCCC1 | c1nncs1 | 158.226 | 39.944 | 1.4196 | 4 | 0 | 20 | 35.01 |
CC(C)NC=CS(N)(=O)=O | CC(C)NC=CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 164.23 | 40.5189 | -0.2559 | 3 | 2 | 22 | 72.19 | |
CCC1=C(C)C(=CS1)C#C | C#Cc1csc(CC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
NC1=NSC(C=O)=C1C=C | C=Cc1c(N)nsc1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 42.0049 | 1.1808 | 4 | 1 | 16 | 55.98 |
NCCNC1=COC=C1Cl | NCCNc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 160.604 | 41.2621 | 1.3036 | 3 | 2 | 19 | 51.19 |
CC(=C)CC1=CC(N)=NS1 | C=C(C)Cc1cc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
CC(C)(O)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)(C)O | false | CCC(C)(C)CC(C)(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
OC1C=NN2C=CC(Cl)=C12 | OC1C=Nn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Nn2cccc2C1 | 156.572 | 38.2918 | 1.0224 | 3 | 1 | 15 | 37.52 |
CCCC1OS(=O)(=O)C=C1 | CCCC1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC1CN2SC(=O)N=C2C1 | NC1Cc2nc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | O=c1nc2n(s1)CCC2 | 157.198 | 38.0534 | -0.8118 | 5 | 1 | 17 | 60.91 |
OCC=CC1=C(O)N=CS1 | OCC=Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 39.8986 | 0.8542 | 4 | 2 | 17 | 53.35 |
C=CN1NCC(=O)NC1=S | C=CN1NCC(=O)NC1=S | true | CCC1CCC(C)CC1C | O=C1CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
NC(=N)S(=O)(=O)NCC#C | C#CCNS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 161.186 | 37.6696 | -1.56753 | 3 | 3 | 17 | 96.04 | |
CCC1=CC=C(Cl)C(=O)O1 | CCc1ccc(Cl)c(=O)o1 | false | CCC1CCC(C)C(C)C1 | O=c1cccco1 | 158.584 | 39.366 | 1.8556 | 2 | 0 | 17 | 30.21 |
NC(=S)NC1CCC(=C)C1 | C=C1CCC(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C=C1CCCC1 | 156.254 | 46.7001 | 0.9283 | 1 | 2 | 22 | 38.05 |
CC(C=C)=NOS(C)(=O)=O | C=CC(C)=NOS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
OC(C#C)(C#C)S(O)(=O)=O | C#CC(O)(C#C)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 160.15 | 34.1644 | -1.1708 | 3 | 2 | 14 | 74.6 | |
CCC1C(CS1(=O)=O)C=C | C=CC1CS(=O)(=O)C1CC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
N=C1CC(=O)CS(=O)(=O)N1 | N=C1CC(=O)CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | N=C1CC(=O)CS(=O)(=O)N1 | 162.17 | 34.2732 | -1.14413 | 4 | 2 | 16 | 87.09 |
CC1=NSC(NCC=C)=N1 | C=CCNc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 155.226 | 43.3327 | 1.44442 | 4 | 1 | 19 | 37.81 |
ON1SC=C(N2CC2)C1=N | N=c1c(N2CC2)csn1O | false | CC1CCC(C2CC2)C1C | N=c1[nH]scc1N1CC1 | 157.198 | 37.5612 | 0.08637 | 5 | 2 | 17 | 52.02 |
C1NC1C1NC2=NSC=C12 | c1snc2c1C(C1CN1)N2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(C1CN1)N2 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 46.86 |
CN(C)C1=NSC(C=C)=C1 | C=Cc1cc(N(C)C)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.238 | 46.532 | 1.8521 | 3 | 0 | 20 | 16.13 |
CC12CNC(=S)N1C=NC2 | CC12CN=CN1C(=S)NC2 | false | CC1CCC2(C)CCCC12 | S=C1NCC2CN=CN12 | 155.226 | 44.2037 | -0.0229 | 2 | 1 | 19 | 27.63 |
CC1=CCCS(=O)(=O)NC1 | CC1=CCCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCC=CCN1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
S1C=NN=C1N1C=CC=C1 | c1ccn(-c2nncs2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2nncs2)c1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
CC1OC2CCC2S1(=O)=O | CC1OC2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)COC2CCC21 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
NCC1=C(O)N=C(S1)C#C | C#Cc1nc(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 39.6052 | 0.2887 | 4 | 2 | 16 | 59.14 |
CC1CC1(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CC1C | false | CCC(C)(C)C1(C)CC1C | C1CC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
CNN=C1SN(O)C(C)=C1 | CNN=c1cc(C)n(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1cc[nH]s1 | 159.214 | 38.8532 | 0.13042 | 5 | 2 | 19 | 49.55 |
S1C=CC(=C1)C1=CN=NS1 | c1cc(-c2cnns2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnns2)cs1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CC#CS(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
ON=CC1=C(SN=N1)C#C | C#Cc1snnc1C=NO | false | CCCC1CCCC1CC | c1csnn1 | 153.166 | 37.2245 | 0.3275 | 5 | 1 | 13 | 58.37 |
N1C2C=CC3=CSC=C3C12 | C1=CC2NC2c2cscc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2NC2c2cscc21 | 149.218 | 43.0177 | 1.7878 | 2 | 1 | 17 | 21.94 |
CN1C=CC(N)CS1(=O)=O | CN1C=CC(N)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
NC12CC1CCNS2(=O)=O | NC12CC1CCNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NCCC2CC21 | 162.214 | 36.5649 | -1.0156 | 3 | 2 | 20 | 72.19 |
CC(=O)C1=C2NCC2=NS1 | CC(=O)c1snc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1NC2 | 154.194 | 39.4452 | 1.2712 | 4 | 1 | 16 | 41.99 |
O=C1SNC2=C1COC=C2 | O=c1s[nH]c2c1COC=C2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1COC=C2 | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
CC1CC2NC1CS2(=O)=O | CC1CC2NC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)CC2CCC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
NC1=NC=C(Cl)C(Cl)=C1N | Nc1ncc(Cl)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 178.022 | 43.0818 | 1.5528 | 3 | 2 | 15 | 64.93 |
COC1=CC(O)=CC=C1Cl | COc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 158.584 | 39.6688 | 2.0542 | 2 | 1 | 17 | 29.46 |
CC(CC=C)OS(C)(=O)=O | C=CCC(C)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
C=NOCCC1=CSN=N1 | C=NOCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 39.114 | 0.7128 | 5 | 0 | 17 | 47.37 |
CC1CN(C1)C1=CSC=C1 | CC1CN(c2ccsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(N2CCC2)cs1 | 153.25 | 45.696 | 2.2042 | 2 | 0 | 21 | 3.24 |
O=S1(=O)CCC2CC=CC12 | O=S1(=O)CCC2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CC=CC21 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
COC1=C(Cl)C(C)=CN1C | COc1c(Cl)c(C)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.712 | 1.99552 | 2 | 0 | 20 | 14.16 |
NS(=O)(=O)NC=NCC#C | C#CCN=CNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 38.4349 | -1.559 | 3 | 2 | 17 | 84.55 | |
C#CC1=CC=C2N=CSN12 | C#Cc1ccc2ncsn12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2c1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
NC1=NSN2C(O)=CC=C12 | Nc1nsn2c(O)ccc12 | false | CC1CCC2C(C)CCC12 | c1cc2cnsn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
C=C1OCS(=O)(=O)C2NC12 | C=C1OCS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | C=C1OCS(=O)(=O)C2NC12 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
CCC1C=CC(C)S1(=O)=O | CCC1C=CC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
CC1=CC(C)=C(S1)C(N)=O | Cc1cc(C)c(C(N)=O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 42.3109 | 1.46384 | 2 | 1 | 19 | 43.09 |
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