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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1N(C)SC=C1C#C | C#Cc1csn(C)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 152.222 | 42.712 | 0.5984 | 3 | 0 | 18 | 17.29 |
CCC1CN(C)S(=O)(=O)C1 | CCC1CN(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
NC1=C(Cl)C=C(S1)C1CC1 | Nc1sc(C2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 173.668 | 45.7164 | 2.8611 | 2 | 1 | 18 | 26.02 |
CCC1=NN=CC(N)=C1Cl | CCc1nncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 157.604 | 40.8324 | 1.2746 | 3 | 1 | 18 | 51.8 |
OC1=CC=C(CCC#N)S1 | N#CCCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 39.9178 | 1.90988 | 3 | 1 | 17 | 44.02 |
COS(=O)(=O)C1=NC=CN1 | COS(=O)(=O)c1ncc[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 162.17 | 32.7825 | -0.2552 | 4 | 1 | 16 | 72.05 |
COC(=C)C1=CSC=C1O | C=C(OC)c1cscc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 42.0268 | 2.0708 | 3 | 1 | 18 | 29.46 |
NC1=CSN=C1NCCO | Nc1csnc1NCCO | false | CCCCC1CCCC1C | c1cnsc1 | 159.214 | 42.1019 | 0.1295 | 5 | 3 | 19 | 71.17 |
S=C1NCCC=CC=NN1 | S=C1NCCC=CC=NN1 | true | CC1CCCCCCCC1 | S=C1NCCC=CC=NN1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CCC1=NSC(=N1)C(C)=C | C=C(C)c1nc(CC)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
O=S1(=O)C=CC2OC1C=C2 | O=S1(=O)C=CC2C=CC1O2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)C=CC2C=CC1O2 | 158.178 | 35.8608 | 0.2096 | 3 | 0 | 16 | 43.37 |
CC1CS(=O)(=O)CC1(C)O | CC1CS(=O)(=O)CC1(C)O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
N=CN1CCC2=NSC=C12 | N=CN1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1NCC2 | 153.21 | 41.9477 | 1.11267 | 3 | 1 | 17 | 39.98 |
CCS(=O)(=O)C(C)N1CC1 | CCS(=O)(=O)C(C)N1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.15 |
CC=NOS(=O)(=O)C1CC1 | CC=NOS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CC#CC1=C(C)N=C(C)S1 | CC#Cc1sc(C)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 151.234 | 44.14 | 2.13134 | 2 | 0 | 19 | 12.89 |
CCC=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=CCC | false | CCCCCC(C)(C)CC | 159.21 | 40.3195 | 0.4202 | 2 | 1 | 19 | 46.17 | |
C1CC(=NO1)C1=NC=NS1 | c1nsc(C2=NOCC2)n1 | false | C1CCC(C2CCCC2)C1 | c1nsc(C2=NOCC2)n1 | 155.182 | 37.015 | 0.6625 | 5 | 0 | 15 | 47.37 |
OC1=CC2=C(NCCO2)S1 | Oc1cc2c(s1)NCCO2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)NCCO2 | 157.194 | 39.9685 | 1.258 | 4 | 2 | 17 | 41.49 |
CC=CCN(C)S(N)(=O)=O | CC=CCN(C)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 2 | 1 | 22 | 63.4 | |
CN1CC1C1=C(O)SN=N1 | CN1CC1c1nnsc1O | false | CC1CCCC1C1CC1C | c1snnc1C1CN1 | 157.198 | 36.9448 | 0.2302 | 5 | 1 | 17 | 49.02 |
O=C1CCCS(=O)(=O)NN1 | O=C1CCCS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | O=C1CCCS(=O)(=O)NN1 | 164.186 | 34.2992 | -1.2692 | 3 | 2 | 18 | 75.27 |
CC=CC(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C=CC | false | CCCC(C)C(C)(C)CC | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 | |
CNCS(=O)(=O)C=COC | CNCS(=O)(=O)C=COC | true | CCCCC(C)(C)CCC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
CCC#CC1=CC(O)=CS1 | CCC#Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.1528 | 2.2152 | 2 | 1 | 18 | 20.23 |
NC(=S)N1C(C=O)C1C#C | C#CC1C(C=O)N1C(N)=S | false | CCC1C(CC)C1C(C)C | C1CN1 | 154.194 | 41.0974 | -0.8851 | 2 | 1 | 16 | 46.1 |
CN1SC(C)=C(C)C1=NN | Cc1sn(C)c(=NN)c1C | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 157.242 | 42.5144 | 0.47784 | 4 | 1 | 21 | 43.31 |
CC1CC(=C)S(=O)(=O)CN1 | C=C1CC(C)NCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCNCS1(=O)=O | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC(CS(N)(=O)=O)=CCO | CC(=CCO)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.214 | 38.817 | -0.7865 | 3 | 2 | 21 | 80.39 | |
CC1=NSC2=C1NCC2O | Cc1nsc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1nsc2c1NCC2 | 156.21 | 40.3005 | 0.91042 | 4 | 2 | 18 | 45.15 |
NC1=C(SC=C1C=C)C=C | C=Cc1csc(C=C)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.234 | 48.9134 | 2.6163 | 2 | 1 | 19 | 26.02 |
COC1=CC(=NN)N(C)S1 | COc1cc(=NN)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 39.5924 | -0.1304 | 5 | 1 | 19 | 52.54 |
CN(C=C)S(=O)(=O)NC=O | C=CN(C)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)CC | 164.186 | 36.0795 | -0.9475 | 3 | 1 | 18 | 66.48 | |
OC1=CC(=N)N2SC=CN12 | N=c1cc(O)n2ccsn12 | false | CC1CC(C)C2CCCC12 | N=c1ccn2ccsn12 | 155.182 | 36.2425 | 0.28537 | 5 | 2 | 15 | 52.9 |
CC1=NC=C(S1)C1(N)CC1 | Cc1ncc(C2(N)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CC2)s1 | 154.238 | 41.9504 | 1.39932 | 3 | 1 | 20 | 38.91 |
CC1CN(C)C(=S)N(O)C1 | CC1CN(C)C(=S)N(O)C1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 160.242 | 42.8845 | 0.544 | 2 | 1 | 22 | 26.71 |
NC1=CSC=C1CNN=C | C=NNCc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 45.1201 | 1.0355 | 4 | 2 | 19 | 50.41 |
CC1CC1S(=O)(=O)C=CN | CC1CC1S(=O)(=O)C=CN | true | CCCC(C)(C)C1CC1C | C1CC1 | 161.226 | 39.8162 | 0.2395 | 3 | 1 | 21 | 60.16 |
NC1=CS(=O)(=O)N=C1C=C | C=CC1=NS(=O)(=O)C=C1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 158.182 | 38.8222 | -0.2431 | 3 | 1 | 16 | 72.52 |
CCS(=O)(=O)CNC(C)=O | CCS(=O)(=O)CNC(C)=O | true | CCC(C)(C)CCC(C)C | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 | |
CCC1=NC(=N)N(S1)C=O | CCc1nc(=N)n(C=O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.198 | 37.4852 | 0.02477 | 5 | 1 | 17 | 58.74 |
CC1=C2NCC(N)C2=NS1 | Cc1snc2c1NCC2N | false | CC1CCC2C(C)CCC12 | c1snc2c1NCC2 | 155.226 | 42.2691 | 0.87682 | 4 | 2 | 19 | 50.94 |
OC1C=C(CS1(=O)=O)C#C | C#CC1=CC(O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 158.178 | 36.7096 | -0.7072 | 3 | 1 | 16 | 54.37 |
NC1=NC2=C(S1)C1CN2C1 | Nc1nc2c(s1)C1CN2C1 | false | CC1CC2C3CC(C3)C2C1 | c1nc2c(s1)C1CN2C1 | 153.21 | 41.4804 | 0.6425 | 4 | 1 | 17 | 42.15 |
CC(C1CO1)C1=CSC=C1 | CC(c1ccsc1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CO2)cs1 | 154.234 | 42.474 | 2.2504 | 2 | 0 | 20 | 12.53 |
COC(=C)C1=CC(Cl)=CO1 | C=C(OC)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 158.584 | 39.761 | 2.5501 | 2 | 0 | 17 | 22.37 |
CC1=NN(CC=C)C(=O)S1 | C=CCn1nc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ncs1 | 156.21 | 41.308 | 0.79922 | 4 | 0 | 18 | 34.89 |
CN1OS(=O)(=O)CCC1=N | CN1OS(=O)(=O)CCC1=N | true | CC1CCC(C)(C)CC1C | N=C1CCS(=O)(=O)ON1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CN(CCN)C1=NC=CS1 | CN(CCN)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.242 | 44.4384 | 0.538 | 4 | 1 | 21 | 42.15 |
NCC(=C)C1=CNC(=N)S1 | C=C(CN)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 42.6128 | 0.52757 | 3 | 3 | 19 | 65.66 |
ClC1=CON=C1N1CCC1 | Clc1conc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)no1 | 158.588 | 38.343 | 1.5381 | 3 | 0 | 17 | 29.27 |
CC1COC2=C1SC(C)=C2 | Cc1cc2c(s1)C(C)CO2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 154.234 | 42.966 | 2.55242 | 2 | 0 | 20 | 9.23 |
O=S1(=O)CC2CC(C1)C=C2 | O=S1(=O)CC2C=CC(C2)C1 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2C=CC(C2)C1 | 158.222 | 39.3908 | 0.6071 | 2 | 0 | 20 | 34.14 |
NC(C=C)S(=O)(=O)N1CC1 | C=CC(N)S(=O)(=O)N1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.17 |
CCN1CCOS(=O)(=O)C1 | CCN1CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCO1 | 165.214 | 36.9858 | -0.3742 | 4 | 0 | 21 | 46.61 |
CCCN=C1SNC=C1Cl | CCCN=c1s[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 176.672 | 44.4007 | 2.0403 | 2 | 1 | 19 | 28.15 |
CC1=C2CC(C)(C)C2=CS1 | Cc1scc2c1CC2(C)C | false | CC1CCC2C1CC2(C)C | c1scc2c1CC2 | 152.262 | 45.786 | 2.89022 | 1 | 0 | 22 | 0 |
NC1=C(N)C(CC=O)=CS1 | Nc1scc(CC=O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.21 | 42.9118 | 0.6539 | 4 | 2 | 18 | 69.11 |
CC1CCC1C1=CN=NS1 | CC1CCC1c1cnns1 | false | CC1CCC1C1CCCC1 | c1nnsc1C1CCC1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
C=CCCCC1=NSC=C1 | C=CCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
O=S1(=O)CC(C1)C1CCC1 | O=S1(=O)CC(C2CCC2)C1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CCC2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
NCC1ON=C2SNC=C12 | NCC1ON=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CON=C2SN1 | 157.198 | 40.1721 | -0.2073 | 5 | 2 | 17 | 59.64 |
CNC1(CN)COS1(=O)=O | CNC1(CN)COS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 166.202 | 35.7169 | -1.7792 | 5 | 2 | 20 | 81.42 |
CC1CC1C1=NSNC1=O | CC1CC1c1ns[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]snc1C1CC1 | 156.21 | 39.2567 | 0.9548 | 3 | 1 | 18 | 45.75 |
O=C1CNC2=CSC=C2O1 | O=C1CNc2cscc2O1 | false | CC1CCC2CCCC2C1 | O=C1CNc2cscc2O1 | 155.178 | 38.4437 | 1.079 | 4 | 1 | 15 | 38.33 |
OC12CC1NC(=S)NC=C2 | OC12C=CNC(=S)NC1C2 | false | CC1CCCC2(C)CC2C1 | S=C1NC=CC2CC2N1 | 156.21 | 41.3642 | -0.5188 | 2 | 3 | 18 | 44.29 |
C=CC(=N)N1CCS1(=O)=O | C=CC(=N)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CC(N)=C1CNNS1(=O)=O | CC(N)=C1CNNS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1CNNS1(=O)=O | 163.202 | 36.9456 | -1.3858 | 4 | 3 | 19 | 84.22 |
NC(=S)N1CC11CCCC1 | NC(=S)N1CC12CCCC2 | false | CC(C)C1CC12CCCC2 | C1CCC2(C1)CN2 | 156.254 | 44.6904 | 0.8584 | 1 | 1 | 22 | 29.03 |
CCCCCS(=O)(=O)C#C | C#CS(=O)(=O)CCCCC | false | CCCCCC(C)(C)CC | 160.238 | 42.1448 | 1.1821 | 2 | 0 | 22 | 34.14 | |
O=S1(=O)ON=C2N=CC=C12 | O=S1(=O)ON=C2N=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)ON=C2N=CC=C21 | 158.138 | 34.0148 | -0.3718 | 5 | 0 | 12 | 68.09 |
CC1=NC=C(Cl)C=C1C=C | C=Cc1cc(Cl)cnc1C | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CCC(C)S(=O)(=O)N(C)N | CCC(C)S(=O)(=O)N(C)N | true | CCC(C)C(C)(C)C(C)C | 166.246 | 40.6232 | -0.0798 | 3 | 1 | 24 | 63.4 | |
N=C1NSC(=N1)C#CC#C | C#CC#Cc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 149.178 | 38.0304 | -0.06463 | 3 | 2 | 13 | 52.53 |
CC(=CO)C1=C(C)SC=C1 | CC(=CO)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 45.3358 | 2.97532 | 2 | 1 | 20 | 20.23 |
CC1COC2=NSC=C2O1 | CC1COc2nscc2O1 | false | CC1CCC2CCCC2C1 | c1snc2c1OCCO2 | 157.194 | 37.699 | 1.3028 | 4 | 0 | 17 | 31.35 |
C=C1CS(=O)(=O)CCC=C1 | C=C1C=CCCS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CCCS(=O)(=O)C1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
CC(CN)=CC1=CSN=N1 | CC(=Cc1csnn1)CN | false | CCC(C)CC1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
ClC1=CN=CN2C=CC=C12 | Clc1cncn2cccc12 | false | CC1CCCC2CCCC12 | c1cc2ccncn2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CCOS(=O)(=O)C(C)C#C | C#CC(C)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 162.21 | 38.8408 | 0.3744 | 3 | 0 | 20 | 43.37 | |
CC1=CC2=C(CC=CC2)S1 | Cc1cc2c(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | C1=CCc2sccc2C1 | 150.246 | 45.604 | 2.71132 | 1 | 0 | 20 | 0 |
C1C2CC3=C(CC12)N=CS3 | c1nc2c(s1)CC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)CC1CC1C2 | 151.234 | 41.119 | 1.8778 | 2 | 0 | 19 | 12.89 |
CC1=CSC(CCC#N)=C1 | Cc1csc(CCC#N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 42.99 | 2.5127 | 2 | 0 | 19 | 23.79 |
C=C1COC2=C1SC(=O)N2 | C=C1COc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2[nH]c(=O)sc21 | 155.178 | 39.4687 | 0.842 | 3 | 1 | 15 | 42.09 |
CN(CC1CO1)S(C)(=O)=O | CN(CC1CO1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CO1 | 165.214 | 37.2138 | -0.7234 | 3 | 0 | 21 | 49.91 |
O=CCCCC1=NSN=N1 | O=CCCCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 36.706 | 0.4547 | 5 | 0 | 17 | 55.74 |
C=C1CNC(=S)N1CC#N | C=C1CNC(=S)N1CC#N | true | CCCC1C(C)CCC1C | C=C1CNC(=S)N1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
OCS(=O)(=O)C(C=C)C#N | C=CC(C#N)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
O=S1(=O)CN=C2C=CNN12 | O=S1(=O)CN=C2C=CNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CN=C2C=CNN21 | 159.17 | 35.3365 | -0.9803 | 4 | 1 | 15 | 61.77 |
CC(C)(O)C1=CC(=O)NS1 | CC(C)(O)c1cc(=O)[nH]s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1ccs[nH]1 | 159.21 | 40.1845 | 0.6638 | 3 | 2 | 19 | 53.09 |
O=CC1CC(C#N)S1(=O)=O | N#CC1CC(C=O)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 159.166 | 32.7898 | -0.73542 | 4 | 0 | 15 | 75 |
CC1=C(O)C(C=CO)=CS1 | Cc1scc(C=CO)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.206 | 42.3836 | 2.29082 | 3 | 2 | 18 | 40.46 |
CN=C1NC(C=NO)=CS1 | CN=c1[nH]c(C=NO)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 39.5372 | 0.4148 | 4 | 2 | 17 | 60.74 |
CNC1=C(SC(C)=C1)C=C | C=Cc1sc(C)cc1NC | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.25 | 48.6937 | 2.74122 | 2 | 1 | 21 | 12.03 |
CC1=C2OS(=O)(=O)C2=CO1 | Cc1occ2c1OS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Oc2cocc21 | 160.15 | 31.2588 | 0.66912 | 4 | 0 | 14 | 56.51 |
C#CC=NNC1=NSC=C1 | C#CC=NNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.194 | 43.0617 | 1.174 | 4 | 1 | 15 | 37.28 |
CC(C=O)C#CS(C)(=O)=O | CC(C#CS(C)(=O)=O)C=O | false | CCC(C)CCC(C)(C)C | 160.194 | 37.8478 | -0.1731 | 3 | 0 | 18 | 51.21 | |
CN=C1NC2=C(O1)N=CS2 | CN=c1[nH]c2scnc2o1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2scnc2o1 | 155.182 | 37.7237 | 0.7479 | 4 | 1 | 15 | 54.18 |
CNC1=CNC(C#C)=C1Cl | C#Cc1[nH]cc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 154.6 | 43.2844 | 1.6911 | 1 | 2 | 17 | 27.82 |
CC(C)=CC1=NC(=N)NS1 | CC(C)=Cc1nc(=N)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1ncs[nH]1 | 155.226 | 41.6444 | 1.37387 | 3 | 2 | 19 | 52.53 |
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