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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC2=CSC=C2C1=N | CN1Cc2cscc2C1=N | false | CC1CC2CCCC2C1C | N=C1NCc2cscc21 | 152.222 | 42.6147 | 1.51887 | 2 | 1 | 18 | 27.09 |
CS(=O)(=O)NC=NCC#C | C#CCN=CNS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 40.1715 | -0.8029 | 3 | 1 | 18 | 58.53 | |
O=C1SNC(C#C)=C1C#N | C#Cc1[nH]sc(=O)c1C#N | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 150.162 | 37.5897 | 0.28938 | 3 | 1 | 12 | 56.65 |
NNS(=O)(=O)CCN1CC1 | NNS(=O)(=O)CCN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 165.218 | 37.5499 | -1.9049 | 4 | 2 | 21 | 75.2 |
CNC(=S)N1CCCC1=C | C=C1CCCN1C(=S)NC | false | CCC(C)C1CCCC1C | C=C1CCCN1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
C=C1COCS(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)COC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)COC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CCC1=CSC2=C1N=NS2 | CCc1csc2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2s1 | 170.262 | 44.67 | 2.3152 | 4 | 0 | 16 | 25.78 |
N#CCC=CC1=NC=NS1 | N#CCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CC(=O)C(NC(N)=S)C=C | C=CC(NC(N)=S)C(C)=O | false | CCC(CC(C)C)C(C)C | 158.226 | 44.5871 | -0.0368 | 2 | 2 | 20 | 55.12 | |
NCC1=C(CO)OC=C1Cl | NCc1c(Cl)coc1CO | false | CCC1CCC(C)C1CC | c1ccoc1 | 161.588 | 37.5322 | 0.884 | 3 | 2 | 18 | 59.39 |
CN1SC2=C(CCC2)C1=O | Cn1sc2c(c1=O)CCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1CCC2 | 155.222 | 41.585 | 0.9355 | 3 | 0 | 19 | 22 |
CC1=CN=C(C)C(Cl)=C1C | Cc1cnc(C)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 155.628 | 43.458 | 2.66026 | 1 | 0 | 20 | 12.89 |
NS(=O)(=O)NNCC1CC1 | NS(=O)(=O)NNCC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 165.218 | 36.9696 | -1.3059 | 3 | 3 | 21 | 84.22 |
C=C1NC(=N)C=NS1(=O)=O | C=C1NC(=N)C=NS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=N)C=NS1(=O)=O | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
COC1CNC1S(N)(=O)=O | COC1CNC1S(N)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 166.202 | 35.6949 | -1.7808 | 4 | 2 | 20 | 81.42 |
COS(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 162.17 | 36.3895 | -0.9138 | 4 | 1 | 16 | 67.76 | |
COC(C)C1=C(C)C=CS1 | COC(C)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.48 | 2.76392 | 2 | 0 | 22 | 9.23 |
CCCC1=NN=NC=C1Cl | CCCc1nnncc1Cl | false | CCCC1CCCCC1C | c1cnnnc1 | 157.604 | 38.832 | 1.4775 | 3 | 0 | 18 | 38.67 |
NC1=C(CCC=O)SC=N1 | Nc1ncsc1CCC=O | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
CC#CC1=CC=CC=C1Cl | CC#Cc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 150.608 | 44.004 | 2.7114 | 0 | 0 | 17 | 0 |
CC1=C(CO)S(=O)(=O)CC1 | CC1=C(CO)S(=O)(=O)CC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
CC1OC(=C)COS1(=O)=O | C=C1COS(=O)(=O)C(C)O1 | false | CC1CCC(C)(C)C(C)C1 | C=C1COS(=O)(=O)CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CC(=C)C1=C(O)NSC1=O | C=C(C)c1c(O)[nH]sc1=O | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
CN1C2C(NC1=S)C2(C)O | CN1C(=S)NC2C1C2(C)O | false | CC1CC2C(C1C)C2(C)C | S=C1NC2CC2N1 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.5 |
C=COC1CS(=O)(=O)C=C1 | C=COC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
CC1OS(=O)(=O)N(C)N=C1 | CC1C=NN(C)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NN=CCO1 | 164.186 | 35.7218 | -0.4325 | 4 | 0 | 18 | 58.97 |
N=CN1CC=CCS1(=O)=O | N=CN1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CC=C1CCS(=O)(=O)C=C1 | CC=C1C=CS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)CC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC(O)C1=NSN=C1C=C | C=Cc1nsnc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsn1 | 156.21 | 40.6338 | 1.2344 | 4 | 1 | 18 | 46.01 |
O=S(=O)(CCC#C)CC#C | C#CCCS(=O)(=O)CC#C | false | CCCCC(C)(C)CCC | 156.206 | 40.9368 | 0.0577 | 2 | 0 | 18 | 34.14 | |
CC(=O)N1N=C(C)SC1=N | CC(=O)n1nc(C)sc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ncs1 | 157.198 | 36.9962 | 0.39259 | 5 | 1 | 17 | 58.74 |
COC1=C(C=NS1)C1CC1 | COc1sncc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CC1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
C=C1CCCC(=O)S1(=O)=O | C=C1CCCC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CCCC(=O)S1(=O)=O | 160.194 | 36.9178 | 0.6254 | 3 | 0 | 18 | 51.21 |
NCC1CN2C1=CSC2=O | NCC1Cn2c1csc2=O | false | CCC1CC2C(C)CCC12 | O=c1scc2n1CC2 | 156.21 | 40.3744 | -0.0343 | 4 | 1 | 18 | 48.02 |
CC#CC1NC2=NSC=C12 | CC#CC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 150.206 | 41.9277 | 1.633 | 3 | 1 | 16 | 24.92 |
OCC1=NC2=C(SC=C2)S1 | OCc1nc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
CS(=O)(=O)NC=NN1CC1 | CS(=O)(=O)NC=NN1CC1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.54 |
CNS(=O)(=O)CC(=C)OC | C=C(CS(=O)(=O)NC)OC | false | CCC(C)CC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
OC1=C(C#C)C(C=O)=CS1 | C#Cc1c(C=O)csc1O | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.174 | 39.3063 | 1.2475 | 3 | 1 | 14 | 37.3 |
NC1=C2C=NNCC2=CS1 | Nc1scc2c1C=NNC2 | false | CC1CCC2CCCCC12 | C1=NNCc2cscc21 | 153.21 | 43.1651 | 0.7674 | 4 | 2 | 17 | 50.41 |
[O-][N+](=O)C1=C(SN=N1)C=C | C=Cc1snnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 157.154 | 36.6544 | 1.0893 | 5 | 0 | 13 | 68.92 |
CC(=N)N1CC2=NSC=C12 | CC(=N)N1Cc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1NC2 | 153.21 | 41.6977 | 1.46027 | 3 | 1 | 17 | 39.98 |
CN1CC=CC(=C)NC1=S | C=C1C=CCN(C)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | C=C1C=CCNC(=S)N1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
NS(=O)(=O)CC1=NN=CC1 | NS(=O)(=O)CC1=NN=CC1 | true | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 161.186 | 38.5182 | -0.8946 | 4 | 1 | 17 | 84.88 |
NN1CC2CC(C2)NC1=S | NN1CC2CC(C2)NC1=S | true | CC1CC2CC(C2)CC1C | S=C1NCC2CC(C2)N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CNN1CC2(C)CN2C1=S | CNN1CC2(C)CN2C1=S | true | CCC1CC2(C)CC2C1C | S=C1NCC2CN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
CNC1=C(C)C(Cl)=CN1N | CNc1c(C)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
NC(N)=CS(=O)(=O)NC=C | C=CNS(=O)(=O)C=C(N)N | false | CCCC(C)(C)CC(C)C | 163.202 | 38.7103 | -1.2344 | 4 | 3 | 19 | 98.21 | |
ClC1=C(NC=C1)OC1CC1 | Clc1cc[nH]c1OC1CC1 | false | CC1CCCC1CC1CC1 | c1c[nH]c(OC2CC2)c1 | 157.6 | 39.4527 | 2.2093 | 1 | 1 | 18 | 25.02 |
CC1(CCN1C(N)=S)C#N | CC1(C#N)CCN1C(N)=S | false | CCC1(C)CCC1C(C)C | C1CNC1 | 155.226 | 42.1264 | 0.21798 | 2 | 1 | 19 | 53.05 |
CC(O)(CC#C)S(N)(=O)=O | C#CCC(C)(O)S(N)(=O)=O | false | CCCC(C)(C)C(C)(C)C | 163.198 | 37.181 | -0.9933 | 3 | 2 | 19 | 80.39 | |
CC=CS(=O)(=O)OC=NN | CC=CS(=O)(=O)OC=NN | true | CCCCC(C)(C)CCC | 164.186 | 37.4982 | -0.2316 | 5 | 1 | 18 | 81.75 | |
O=C1C2CC(C1=O)S2(=O)=O | O=C1C(=O)C2CC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=C1C(=O)C2CC1S2(=O)=O | 160.15 | 31.1268 | -1.3061 | 4 | 0 | 14 | 68.28 |
COC1CC(=C)OS1(=O)=O | C=C1CC(OC)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
N#CC1=NN2SC=CC2=N1 | N#Cc1nc2ccsn2n1 | false | CCC1CC2CCCC2C1 | c1nc2ccsn2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC=C(C)CNNC(N)=S | CC=C(C)CNNC(N)=S | true | CCC(C)CCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
CN=C1NN=C(S1)C1CC1 | CN=c1[nH]nc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]nc(C2CC2)s1 | 155.226 | 39.9267 | 0.8791 | 3 | 1 | 19 | 41.04 |
CC1=C(CN)C(CN)=NS1 | Cc1snc(CN)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.242 | 42.6338 | 0.36892 | 4 | 2 | 21 | 64.93 |
CCC#CC1=C(O)SC=C1 | CCC#Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.218 | 43.1528 | 2.2152 | 2 | 1 | 18 | 20.23 |
CN(C)C1=CC(CO)=NS1 | CN(C)c1cc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 42.3638 | 0.7014 | 4 | 1 | 20 | 36.36 |
CCN(N)S(=O)(=O)CCO | CCN(N)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 168.218 | 37.44 | -1.4959 | 4 | 2 | 22 | 83.63 | |
COC1CC2=C1C(=N)SN2 | COC1Cc2[nH]sc(=N)c21 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 156.21 | 37.9784 | 0.79927 | 3 | 2 | 18 | 48.87 |
CCC(O)C1=C(C)C=NS1 | CCC(O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
CC(=C)CC1=C(O)N=CS1 | C=C(C)Cc1scnc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
OCC1CC2=C(N1)C=CS2 | OCC1Cc2sccc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 155.222 | 42.5195 | 1.077 | 3 | 2 | 19 | 32.26 |
C1CC2=CSN=C2C2OC12 | c1snc2c1CCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1CCC1OC21 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 25.42 |
CC1C(O)C(C)N1C(N)=S | CC1C(O)C(C)N1C(N)=S | true | CC(C)C1C(C)C(C)C1C | C1CNC1 | 160.242 | 43.5552 | -0.3165 | 2 | 2 | 22 | 49.49 |
ClC1=CNC=C2CON=C12 | ClC1=CNC=C2CON=C12 | true | CC1CCCC2CCCC12 | C1=CC2=NOCC2=CN1 | 156.572 | 38.5417 | 0.9399 | 3 | 1 | 15 | 33.62 |
C=CCC1CC=CS1(=O)=O | C=CCC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
CC1=NC2=CSC=C2C=C1 | Cc1ccc2cscc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CC1=CC2=C(ON1)SC=C2 | CC1=Cc2ccsc2ON1 | false | CC1CCC2CCCC2C1 | C1=Cc2ccsc2ON1 | 153.206 | 41.7337 | 2.0059 | 3 | 1 | 17 | 21.26 |
CC(=O)C=CC1=NN=CS1 | CC(=O)C=Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CC1=C(SC(O)=C1Cl)C#C | C#Cc1sc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 172.636 | 43.6658 | 2.39682 | 2 | 1 | 15 | 20.23 |
CC1=C(CC=O)N=C(N)S1 | Cc1sc(N)nc1CC=O | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
CCC1COS(=O)(=O)CO1 | CCC1COS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
NC1=NC2=C(C=CS2)N1O | Nc1nc2sccc2n1O | false | CC1CC2CCCC2C1C | c1nc2sccc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
O=C1NNCC2=CSC=C12 | O=C1NNCc2cscc21 | false | CC1CCCC2CCCC12 | O=C1NNCc2cscc21 | 154.194 | 38.6249 | 0.4961 | 3 | 2 | 16 | 41.13 |
CC(O)C1=C(SC=N1)C=O | CC(O)c1ncsc1C=O | false | CCC1CCCC1C(C)C | c1cscn1 | 157.194 | 38.1353 | 1.0089 | 4 | 1 | 17 | 50.19 |
CC(C#N)C1=CNSC1=O | CC(C#N)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 154.194 | 38.9677 | 1.06348 | 3 | 1 | 16 | 56.65 |
NCC(=C)C1=CC(N)=CS1 | C=C(CN)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.238 | 46.8198 | 1.3022 | 3 | 2 | 20 | 52.04 |
CCN(C)S(=O)(=O)C=NO | CCN(C)S(=O)(=O)C=NO | true | CCCC(C)(C)C(C)CC | 166.202 | 37.5023 | -0.3146 | 4 | 1 | 20 | 69.97 | |
NC(=N)OS(=O)(=O)CC#C | C#CCS(=O)(=O)OC(=N)N | false | CCCC(C)(C)CC(C)C | 162.17 | 35.6189 | -1.14053 | 4 | 2 | 16 | 93.24 | |
CC1=CSC(C#C)=C1C#C | C#Cc1scc(C)c1C#C | false | CCC1CCC(C)C1CC | c1ccsc1 | 146.214 | 44.926 | 2.01912 | 1 | 0 | 16 | 0 |
CNC1CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1NC | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 58.2 |
CNC(=S)NOC1CC1N | CNC(=S)NOC1CC1N | true | CCC(C)CCC1CC1C | C1CC1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 59.31 |
COCCC1=C(C)C=NS1 | COCCc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.431 | 1.64042 | 3 | 0 | 21 | 22.12 |
CC1=CSN2C(=C)CN=C12 | C=C1CN=C2C(C)=CSN12 | false | CC1CCC2C(C)CCC12 | C=C1CN=C2C=CSN12 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
OC1=CC(Cl)=C(O1)N1CC1 | Oc1cc(Cl)c(N2CC2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(N2CC2)c1 | 159.572 | 37.5958 | 1.4586 | 3 | 1 | 16 | 36.38 |
C=COCOC1=NC=CS1 | C=COCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
NC1=COC2=C1SC(=N)N2 | N=c1[nH]c2occ(N)c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2occc2s1 | 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
O=S1(=O)OCC2=C1C=NN2 | O=S1(=O)OCc2[nH]ncc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCc2[nH]ncc21 | 160.154 | 30.5625 | -0.3714 | 4 | 1 | 14 | 72.05 |
CCOC=CS(=O)(=O)CC | CCOC=CS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
O=C1CC2=CSC=C2NN1 | O=C1Cc2cscc2NN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2cscc2NN1 | 154.194 | 39.7884 | 0.7473 | 3 | 2 | 16 | 41.13 |
CCC1=CNS(=O)(=O)C1=N | CCC1=CNS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1C=CNS1(=O)=O | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
CNCC(N)C1=CSC=C1 | CNCC(N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.254 | 45.1741 | 0.9673 | 3 | 2 | 22 | 38.05 |
NCC=CC(=C)S(O)(=O)=O | C=C(C=CCN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 163.198 | 38.883 | -0.0972 | 3 | 2 | 19 | 80.39 | |
CN1CC1C1=NSC=C1C | Cc1csnc1C1CN1C | false | CC1CCCC1C1CC1C | c1cc(C2CN2)ns1 | 154.238 | 42.222 | 1.43802 | 3 | 0 | 20 | 15.9 |
CCC1=C2N=CSC2=CN1 | CCc1[nH]cc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2c[nH]cc2s1 | 152.222 | 43.3487 | 2.1868 | 2 | 1 | 18 | 28.68 |
CC(CC#N)C1=NC=NS1 | CC(CC#N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 153.21 | 38.554 | 1.55528 | 4 | 0 | 17 | 49.57 |
C1CC=CC2=C(O1)N=NS2 | C1=Cc2snnc2OCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2snnc2OCC1 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
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