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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1SN=C2CC(C#N)N12 | N#CC1Cc2nsc(=N)n21 | false | CCC1CC2CCC(C)C12 | N=c1snc2n1CC2 | 152.182 | 34.3127 | 0.04485 | 5 | 1 | 14 | 65.46 |
NC=C1CCCCS1(=O)=O | NC=C1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CCCCS1(=O)=O | 161.226 | 39.9082 | 0.3852 | 3 | 1 | 21 | 60.16 |
CCN1CCCNC(=S)N1 | CCN1CCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCNN1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
O=C1CCS(=O)(=O)NN=C1 | O=C1C=NNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=NNS(=O)(=O)CC1 | 162.17 | 35.0385 | -1.1356 | 4 | 1 | 16 | 75.6 |
O=C1CC2C1NNS2(=O)=O | O=C1CC2C1NNS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2C1NNS2(=O)=O | 162.17 | 32.3912 | -1.866 | 4 | 2 | 16 | 75.27 |
CC1=C(CO)N=CS1(=O)=O | CC1=C(CO)N=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CN=C1 | 161.182 | 37.1976 | -0.3331 | 4 | 1 | 17 | 66.73 |
CC1=CCNS(=O)(=O)C1O | CC1=CCNS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CCCCC1=C(N)C=NS1 | CCCCc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 45.1384 | 2.0679 | 3 | 1 | 22 | 38.91 |
ClC1=C(OC=C1C#C)C#C | C#Cc1coc(C#C)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 150.564 | 39.588 | 1.8956 | 1 | 0 | 13 | 13.14 |
ON1CCCC(=C)S1(=O)=O | C=C1CCCN(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CCCNS1(=O)=O | 163.198 | 35.7863 | 0.3149 | 3 | 1 | 19 | 57.61 |
CCC1=C(CN)C=C(N)S1 | CCc1sc(N)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
CN1CCC2=C(N)SC=C12 | CN1CCc2c1csc2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 154.238 | 45.7054 | 1.3226 | 3 | 1 | 20 | 29.26 |
CC12CC=CC1N2C(N)=S | CC12CC=CC1N2C(N)=S | true | CC(C)C1C2CCCC21C | C1=CC2NC2C1 | 154.238 | 44.5744 | 0.6328 | 1 | 1 | 20 | 29.03 |
CC1C(O)C2=CC(=O)SN12 | CC1C(O)c2cc(=O)sn21 | false | CC1CC2C(C)C(C)C2C1 | O=c1cc2n(s1)CC2 | 157.194 | 38.2498 | 0.5178 | 4 | 1 | 17 | 42.23 |
CC1CCC2=NSN=C2O1 | CC1CCc2nsnc2O1 | false | CC1CCC2CCCC2C1 | C1COc2nsnc2C1 | 156.21 | 38.32 | 1.2516 | 4 | 0 | 18 | 35.01 |
O=S1(=O)CC2=CN=CN2N1 | O=S1(=O)Cc2cncn2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cncn2N1 | 159.17 | 34.2115 | -0.73 | 4 | 1 | 15 | 63.99 |
CNC1=C(C#N)C(N)=CS1 | CNc1scc(N)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
COC1=CSC(C=NN)=C1 | COc1csc(C=NN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 42.6524 | 1.0493 | 4 | 1 | 18 | 47.61 |
CN1OCC=CCS1(=O)=O | CN1OCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCON1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
OCC#CC1=C(O)C=CS1 | OCC#Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.19 | 39.9476 | 0.7975 | 3 | 2 | 16 | 40.46 |
CCC1=CC=C(S1)C(N)=O | CCc1ccc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.222 | 42.2149 | 1.4094 | 2 | 1 | 19 | 43.09 |
CC(C)C1CNC(=S)NO1 | CC(C)C1CNC(=S)NO1 | true | CC1CCC(C(C)C)CC1 | S=C1NCCON1 | 160.242 | 43.4474 | 0.4203 | 2 | 2 | 22 | 33.29 |
CC#CS(=O)(=O)C(C)C=C | C=CC(C)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 158.222 | 42.0288 | 0.9565 | 2 | 0 | 20 | 34.14 | |
OC1C2OCCS(=O)(=O)C12 | O=S1(=O)CCOC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)CCOC2CC21 | 164.182 | 33.3216 | -1.4569 | 4 | 1 | 18 | 63.6 |
CCCCC1=CC(=O)NS1 | CCCCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 157.238 | 43.5517 | 1.779 | 2 | 1 | 21 | 32.86 |
NC(=N)C1C=CNS1(=O)=O | N=C(N)C1C=CNS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.186 | 36.8976 | -1.26233 | 3 | 3 | 17 | 96.04 |
CC1COC2=C(C1)SN=N2 | CC1COc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1COc2nnsc2C1 | 156.21 | 38.272 | 1.1091 | 4 | 0 | 18 | 35.01 |
CCN(N)C(=S)NCC=C | C=CCNC(=S)N(N)CC | false | CCCCC(C)C(C)CC | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
O=S1(=O)CC2(CN2N1)C#C | C#CC12CN1NS(=O)(=O)C2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CN2N1 | 158.182 | 35.1925 | -1.478 | 3 | 1 | 16 | 49.18 |
NC1=C2OC(C=C)C2=CS1 | C=CC1Oc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 153.206 | 42.2974 | 1.9498 | 3 | 1 | 17 | 35.25 |
NCCC1=C(O)SC(=N)N1 | N=c1[nH]c(CCN)c(O)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 38.9476 | -0.23753 | 4 | 4 | 19 | 85.89 |
CS(=O)(=O)C#CC1CC1O | CS(=O)(=O)C#CC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 160.194 | 36.7336 | -0.6273 | 3 | 1 | 18 | 54.37 |
CN(C)C(=S)N1CCC=N1 | CN(C)C(=S)N1CCC=N1 | true | CC(C)C(C)C1CCCC1 | C1=NNCC1 | 157.242 | 46.1 | 0.5244 | 2 | 0 | 21 | 18.84 |
CNN1C=CCNS1(=O)=O | CNN1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
CC1=CC2=C(S1)C1CN1C2 | Cc1cc2c(s1)C1CN1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1CN1C2 | 151.234 | 42.207 | 1.92682 | 2 | 0 | 19 | 3.01 |
NCC(=C)CC1=CN=NS1 | C=C(CN)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 155.226 | 41.8074 | 0.5955 | 4 | 1 | 19 | 51.8 |
CC1=CSC=C1NCC#C | C#CCNc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 46.3787 | 2.10162 | 2 | 1 | 19 | 12.03 |
ON1C(=C)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)N(O)C1=C | false | CC1CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)NC1=C | 162.17 | 33.961 | -0.447 | 3 | 2 | 16 | 69.64 |
CC(C)=CC1=CNSC1=N | CC(C)=Cc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC=CC1=CC=CS1(=O)=O | CC=CC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
OC1CCNC(=S)NC=C1 | OC1C=CNC(=S)NCC1 | false | CC1CCCC(C)CCC1 | S=C1NC=CCCCN1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CC=C1CNN(C1)C(N)=S | CC=C1CNN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C=C1CNNC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
O=S1(=O)CC(CC#C)NN1 | C#CCC1CS(=O)(=O)NN1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNN1 | 160.198 | 37.2962 | -1.1841 | 3 | 2 | 18 | 58.2 |
CCC1CN2C=C(Cl)C=C12 | CCC1Cn2cc(Cl)cc21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 155.628 | 42.474 | 2.6487 | 1 | 0 | 20 | 4.93 |
NC(=S)N1CC=CC(=O)N1 | NC(=S)N1CC=CC(=O)N1 | true | CC1CCCC(C(C)C)C1 | O=C1C=CCNN1 | 157.198 | 40.7741 | -0.867 | 2 | 2 | 17 | 58.36 |
C=CC=CN1CCNC1=S | C=CC=CN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
O=CN1N2CC2CNC1=S | O=CN1C(=S)NCC2CN21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CN2N1 | 157.198 | 38.9977 | -1.0679 | 3 | 1 | 17 | 35.35 |
OS(=O)(=O)CC1NC1C#C | C#CC1NC1CS(=O)(=O)O | false | CCC1CC1CC(C)(C)C | C1CN1 | 161.182 | 35.9603 | -1.1522 | 3 | 2 | 17 | 76.31 |
OC1=C(Cl)C(=CS1)C1CN1 | Oc1scc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 175.64 | 41.7375 | 1.7514 | 3 | 2 | 16 | 42.17 |
CNC1COC2=C1C=NS2 | CNC1COc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 34.15 |
CNS(=O)(=O)C(=O)C1CN1 | CNS(=O)(=O)C(=O)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 85.18 |
NC1=C(SC=N1)C(O)C#C | C#CC(O)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 40.3192 | 0.3919 | 4 | 2 | 16 | 59.14 |
OC1C2(CO2)CCS1(=O)=O | O=S1(=O)CCC2(CO2)C1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)CCC2(CO2)C1 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 66.9 |
NCC1NCC2=CSC=C12 | NCC1NCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CNC2 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 38.05 |
CS(=O)(=O)C1=CNN=C1N | CS(=O)(=O)c1c[nH]nc1N | false | CC1CCCC1C(C)(C)C | c1cn[nH]c1 | 161.186 | 36.1099 | -0.6046 | 4 | 2 | 17 | 88.84 |
CC=C1CNNC(=S)NC1 | CC=C1CNNC(=S)NC1 | true | CCC1CCCC(C)CC1 | C=C1CNNC(=S)NC1 | 157.242 | 45.4961 | -0.085 | 2 | 3 | 21 | 36.09 |
CNC(=S)NCCCC=C | C=CCCCNC(=S)NC | false | CCCCCCC(C)CC | 158.27 | 49.0914 | 1.0465 | 1 | 2 | 24 | 24.06 | |
OC(=O)C1=CSC(=C1)C#C | C#Cc1cc(C(=O)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.174 | 39.2133 | 1.4276 | 2 | 1 | 14 | 37.3 |
C=CC1OS(=O)(=O)C1C=O | C=CC1OS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 162.166 | 33.8418 | -0.5315 | 4 | 0 | 16 | 60.44 |
O=S(=O)(C#C)C1=CCOC1 | C#CS(=O)(=O)C1=CCOC1 | false | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 158.178 | 36.6548 | -0.094 | 3 | 0 | 16 | 43.37 |
CC(N)(C#C)S(=O)(=O)NO | C#CC(C)(N)S(=O)(=O)NO | false | CCC(C)(C)C(C)(C)CC | 164.186 | 35.2674 | -1.3969 | 4 | 3 | 18 | 92.42 | |
CC(=N)N1NC(=O)C(Cl)=C1 | CC(=N)n1cc(Cl)c(=O)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 159.576 | 38.8614 | 0.67507 | 3 | 2 | 16 | 61.64 |
CC=CC(NC(N)=S)=NO | CC=CC(=NO)NC(N)=S | false | CCCC(CC)CC(C)C | 159.214 | 43.9566 | 0.1834 | 3 | 3 | 19 | 70.64 | |
CCON=CC1=NSC=C1 | CCON=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
COC(C=O)C1=CN=CS1 | COC(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.194 | 37.928 | 1.0295 | 4 | 0 | 17 | 39.19 |
CNN=C(C#C)S(C)(=O)=O | C#CC(=NNC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 40.1715 | -0.8029 | 4 | 1 | 18 | 58.53 | |
CN(N)C(=S)N(C=C)C=C | C=CN(C=C)C(=S)N(C)N | false | CCC(CC)C(C)C(C)C | 157.242 | 46.7814 | 0.6658 | 2 | 1 | 21 | 32.5 | |
CC#CCOC1=CC=NS1 | CC#CCOc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
NC(=S)N1CCN=C1C=C | C=CC1=NCCN1C(N)=S | false | CCC1CCCC1C(C)C | C1=NCCN1 | 155.226 | 45.9904 | 0.1301 | 2 | 1 | 19 | 41.62 |
O=S1(=O)C=CC2=C1C=CC2 | O=S1(=O)C=CC2=C1C=CC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=C1C=CC2 | 154.19 | 38.8428 | 1.1425 | 2 | 0 | 16 | 34.14 |
CCN(CC)S(=O)(=O)C=C | C=CS(=O)(=O)N(CC)CC | false | CCC(CC)C(C)(C)CC | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
COC1=C(C=NS1)C(C)=C | C=C(C)c1cnsc1OC | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
CC(C)OC1=NSC(N)=N1 | CC(C)Oc1nsc(N)n1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.0854 | 0.9075 | 5 | 1 | 19 | 61.03 |
CN1C=CCCNNC1=S | CN1C=CCCNNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
OC=C1C=NC=CS1(=O)=O | O=S1(=O)C=CN=CC1=CO | false | CCC1CCCCC1(C)C | C=C1C=NC=CS1(=O)=O | 159.166 | 37.2636 | 0.3562 | 4 | 1 | 15 | 66.73 |
CC(=C)CC1=NC(=O)NS1 | C=C(C)Cc1nc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
CC1OS(=O)(=O)C2OCC12 | CC1OS(=O)(=O)C2OCC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)OCC2COC21 | 164.182 | 32.6968 | -0.2926 | 4 | 0 | 18 | 52.6 |
CCC1=C(C#C)C(=O)SN1 | C#Cc1c(CC)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 153.206 | 42.2527 | 0.9801 | 2 | 1 | 17 | 32.86 |
CCC(C#N)S(=O)(=O)CO | CCC(C#N)S(=O)(=O)CO | true | CCC(CC)C(C)(C)CC | 163.198 | 35.6976 | -0.34682 | 4 | 1 | 19 | 78.16 | |
ClC1=CSN=C1C#CC=O | O=CC#Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 171.608 | 40.066 | 1.3469 | 3 | 0 | 12 | 29.96 |
O=CN1C2C=CC1S2(=O)=O | O=CN1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1N2 | 159.166 | 33.5388 | -0.9048 | 3 | 0 | 15 | 54.45 |
CN(C)C(=S)N1CC=CC1 | CN(C)C(=S)N1CC=CC1 | true | CC(C)C(C)C1CCCC1 | C1=CCNC1 | 156.254 | 46.998 | 0.7047 | 1 | 0 | 22 | 6.48 |
CC1=C(CCO)NC=C1Cl | Cc1c(Cl)c[nH]c1CCO | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.3295 | 1.51132 | 1 | 2 | 20 | 36.02 |
CN1C=C(Cl)C2=C1NCC2 | Cn1cc(Cl)c2c1NCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)NCC2 | 156.616 | 42.6167 | 1.6465 | 2 | 1 | 19 | 16.96 |
CN(C1CC1)C1=CSC=N1 | CN(c1cscn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nc(NC2CC2)cs1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 16.13 |
NCC1=NC=C(N)C=C1Cl | NCc1ncc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
C1OCC1N=C1SNC=C1 | c1cc(=NC2COC2)s[nH]1 | false | C1CCC(CC2CCC2)C1 | c1cc(=NC2COC2)s[nH]1 | 156.21 | 38.8397 | 0.3757 | 3 | 1 | 18 | 37.38 |
CC1=CN(C=N)C(S1)=NO | Cc1cn(C=N)c(=NO)s1 | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.198 | 38.5772 | 0.60309 | 5 | 2 | 17 | 61.37 |
OCC1=C(C=NS1)C1CO1 | OCc1sncc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CO1 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 45.65 |
CC1N=C2C=NSN2C1C | CC1N=C2C=NSN2C1C | true | CC1CC2CCCC2C1C | C1=NSN2CCN=C12 | 155.226 | 44.281 | 1.1251 | 4 | 0 | 19 | 27.96 |
CC(C=O)N(C)NC(N)=S | CC(C=O)N(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.23 | 43.2101 | -0.7462 | 3 | 2 | 21 | 58.36 | |
NS(=O)(=O)C1=CC2CC2C1 | NS(=O)(=O)C1=CC2CC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2CC2C1 | 159.21 | 37.4042 | 0.1986 | 2 | 1 | 19 | 60.16 |
NC1=CSN=C1NCC#C | C#CCNc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 153.21 | 43.8491 | 0.7704 | 4 | 2 | 17 | 50.94 |
CCC1CC(N)S(=O)(=O)N1 | CCC1CC(N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 72.19 |
CNCC1=C(SC=N1)C=C | C=Cc1scnc1CNC | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
OC1=CSC=C1C=CC=C | C=CC=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.218 | 45.2148 | 2.6529 | 2 | 1 | 18 | 20.23 |
CCC(C#N)C1=NC=CS1 | CCC(C#N)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
CC=CC1=CSC(=N1)C#N | CC=Cc1csc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CS(=O)(=O)NC1=CCNC1 | CS(=O)(=O)NC1=CCNC1 | true | CC(C)(C)CC1CCCC1 | C1=CCNC1 | 162.214 | 38.9322 | -0.9773 | 3 | 2 | 20 | 58.2 |
NS(=O)(=O)C=C1CC=NN1 | NS(=O)(=O)C=C1CC=NN1 | true | CC(C)(C)CC1CCCC1 | C=C1CC=NN1 | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
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