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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=C)S(=O)(=O)C(C)(C)C | C=C(C)S(=O)(=O)C(C)(C)C | false | CC(C)C(C)(C)C(C)(C)C | 162.254 | 43.4868 | 1.7333 | 2 | 0 | 24 | 34.14 | |
C(C1CCC1)C1=NC=CS1 | c1csc(CC2CCC2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CCC2)n1 | 153.25 | 43.159 | 2.4857 | 2 | 0 | 21 | 12.89 |
O=S1(=O)CCN2CC12C#C | C#CC12CN1CCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CCN2CC21 | 157.194 | 36.9238 | -0.9401 | 3 | 0 | 17 | 37.15 |
CC1=C(N)C(CN)=C(C)S1 | Cc1sc(C)c(CN)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 46.0968 | 1.40584 | 3 | 2 | 22 | 52.04 |
CNC(=S)N(C)C(C)=CC | CC=C(C)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CCC1=CC2=CSC=C2C1 | CCC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 150.246 | 46.291 | 3.0976 | 1 | 0 | 20 | 0 |
NC1C2CNS(=O)(=O)C12O | NC1C2CNS(=O)(=O)C12O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NCC2CC21 | 164.186 | 33.3377 | -2.4349 | 4 | 3 | 18 | 92.42 |
CC1=C2CCONC2=NS1 | Cc1snc2c1CCON2 | false | CC1CCC2CCCCC12 | c1snc2c1CCON2 | 156.21 | 40.1297 | 1.35112 | 4 | 1 | 18 | 34.15 |
CNCCC=CS(N)(=O)=O | CNCCC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
CN1CS(=O)(=O)CC1=NO | CN1CS(=O)(=O)CC1=NO | true | CCC1CC(C)(C)CC1C | N=C1CS(=O)(=O)CN1 | 164.186 | 35.6383 | -0.9082 | 4 | 1 | 18 | 69.97 |
CNN1C=C(N)C(Cl)=C1C | CNn1cc(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
CC1(CN)CNS(=O)(=O)O1 | CC1(CN)CNS(=O)(=O)O1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CC12CC1OC1=NSC=C21 | CC12CC1Oc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1O2 | 153.206 | 38.499 | 1.5655 | 3 | 0 | 17 | 22.12 |
COC1=C(Cl)C(C=C)=CO1 | C=Cc1coc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 158.584 | 40.361 | 2.5846 | 2 | 0 | 17 | 22.37 |
S=C1NCCC2CC=CN12 | S=C1NCCC2CC=CN12 | true | CC1CCCC2CCCC12 | S=C1NCCC2CC=CN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CS(=O)(=O)C1=NCC(=O)N1 | CS(=O)(=O)C1=NCC(=O)N1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CN=CN1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
NS(=O)(=O)NC(=C)C1CC1 | C=C(NS(N)(=O)=O)C1CC1 | false | CC(CC(C)(C)C)C1CC1 | C1CC1 | 162.214 | 38.1069 | -0.2968 | 2 | 2 | 20 | 72.19 |
O=C1SN2C3CC3NC2=C1 | O=c1cc2n(s1)C1CC1N2 | false | CC1CC2CC3CC3C2C1 | O=c1cc2n(s1)C1CC1N2 | 154.194 | 39.6437 | 0.6487 | 4 | 1 | 16 | 34.03 |
NC=CS(=O)(=O)CC1CC1 | NC=CS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 161.226 | 39.8382 | 0.2411 | 3 | 1 | 21 | 60.16 |
NS(=O)(=O)C1CON=CC1 | NS(=O)(=O)C1CC=NOC1 | false | CC(C)(C)C1CCCCC1 | C1=NOCCC1 | 164.186 | 35.9562 | -0.9504 | 4 | 1 | 18 | 81.75 |
CC(CNS(C)(=O)=O)=NN | CC(CNS(C)(=O)=O)=NN | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
C(C1CNC1)C1=CSN=C1 | c1nscc1CC1CNC1 | false | C1CCC(CC2CCC2)C1 | c1nscc1CC1CNC1 | 154.238 | 42.1777 | 0.905 | 3 | 1 | 20 | 24.92 |
COS(=O)(=O)NC=NC=C | C=CN=CNS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 | |
CC(N)CC1=CC(Cl)=CN1 | CC(N)Cc1cc(Cl)c[nH]1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 158.632 | 43.1561 | 1.5578 | 1 | 2 | 21 | 41.81 |
CS(=O)(=O)CN1CC1C#N | CS(=O)(=O)CN1CC1C#N | true | CCC1CC1CC(C)(C)C | C1CN1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 60.94 |
N=C1SC=NN1OC1CC1 | N=c1scnn1OC1CC1 | false | CC1CCCC1CC1CC1 | N=c1scnn1OC1CC1 | 157.198 | 35.5607 | 0.01507 | 5 | 1 | 17 | 50.9 |
COC=C1CN(N)C(=S)N1 | COC=C1CN(N)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | C=C1CNC(=S)N1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
CCC1=NSC(OC=O)=C1 | CCc1cc(OC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.194 | 38.184 | 1.2407 | 4 | 0 | 17 | 39.19 |
CCS(=O)(=O)OCC#CC | CC#CCOS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 | |
CC1CC2CC2CS1(=O)=O | CC1CC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2CC2C1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC1CN=C2N1SC=C2N | CC1CN=C2C(N)=CSN21 | false | CC1CCC2C(C)CCC12 | C1=CC2=NCCN2S1 | 155.226 | 43.4644 | 0.5509 | 4 | 1 | 19 | 41.62 |
CCCC1=NNS(=O)(=O)C1 | CCCC1=NNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 162.214 | 39.2655 | 0.0755 | 3 | 1 | 20 | 58.53 |
CN(C(CO)C#C)C(N)=S | C#CC(CO)N(C)C(N)=S | false | CCC(CC)C(C)C(C)C | 158.226 | 44.2552 | -0.8441 | 2 | 2 | 20 | 49.49 | |
CC(=N)NC1=CC(=O)NS1 | CC(=N)Nc1cc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ccs[nH]1 | 157.198 | 41.9631 | 0.84547 | 3 | 3 | 17 | 68.74 |
C1CCN2SC=NC2=NC1 | C1=NC2=NCCCCN2S1 | false | C1CCC2CCCC2CC1 | C1=NC2=NCCCCN2S1 | 155.226 | 44.325 | 1.1283 | 4 | 0 | 19 | 27.96 |
CCC1=NSC(O1)=NN=C | C=NN=c1oc(CC)ns1 | false | CCCC1CCC(CC)C1 | N=c1ocns1 | 157.198 | 38.87 | 0.8148 | 5 | 0 | 17 | 50.75 |
CN1CCNCCS1(=O)=O | CN1CCNCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNCCN1 | 164.23 | 39.2865 | -1.1488 | 3 | 1 | 22 | 49.41 |
CN(C=CC=O)S(N)(=O)=O | CN(C=CC=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
ON=CN1CC2CN2C1=S | ON=CN1CC2CN2C1=S | true | CCCC1CC2CC2C1C | S=C1NCC2CN12 | 157.198 | 40.0765 | -0.3114 | 3 | 1 | 17 | 38.84 |
NCCCOC1=NN=CS1 | NCCCOc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 159.214 | 39.0754 | 0.2657 | 5 | 1 | 19 | 61.03 |
OC(CC#C)C1=NSC=N1 | C#CCC(O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.194 | 38.3188 | 0.5948 | 4 | 1 | 16 | 46.01 |
N#CC1=NC=C2SC=NN12 | N#Cc1ncc2scnn12 | false | CCC1CCC2CCCC12 | c1nn2cncc2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
OCC(=CO)C1=CSN=C1 | OC=C(CO)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.194 | 39.8056 | 1.0343 | 4 | 2 | 17 | 53.35 |
CC=CC1=CSC=C1C#N | CC=Cc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
CC1=C(C)C(CN)=C(N)S1 | Cc1sc(N)c(CN)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.254 | 46.0968 | 1.40584 | 3 | 2 | 22 | 52.04 |
CCC(=C)C1=C(C)N=NS1 | C=C(CC)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
COC1C(N)C2=CSN=C12 | COC1c2nscc2C1N | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 156.21 | 38.7924 | 0.844 | 4 | 1 | 18 | 48.14 |
OCC=CCC1=NC=CS1 | OCC=CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.0438 | 1.2341 | 3 | 1 | 19 | 33.12 |
CC=C(CC#N)NC(N)=S | CC=C(CC#N)NC(N)=S | true | CCCC(CC)CC(C)C | 155.226 | 43.9081 | 0.63708 | 2 | 2 | 19 | 61.84 | |
CNC1=NC2=C(CCO2)S1 | CNc1nc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 156.21 | 40.8597 | 1.1197 | 4 | 1 | 18 | 34.15 |
O=CNN=CC1=CSC=N1 | O=CNN=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.182 | 38.9077 | 0.223 | 4 | 1 | 15 | 54.35 |
OCCC1=CC(C=C)=CS1 | C=Cc1csc(CCO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 45.1998 | 1.9259 | 2 | 1 | 20 | 20.23 |
COCC1=NC=C(OC)S1 | COCc1ncc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 39.379 | 1.2981 | 4 | 0 | 19 | 31.35 |
CCNS(=O)(=O)NN=CC | CC=NNS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 165.218 | 39.8982 | -0.564 | 3 | 2 | 21 | 70.56 | |
CN1N=NC2=C1SC=C2C | Cc1csc2c1nnn2C | false | CC1CCC2C(C)CCC12 | c1cc2nn[nH]c2s1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC#CS(=O)(=O)C1OC1C | CC#CS(=O)(=O)C1OC1C | true | CCCC(C)(C)C1CC1C | C1CO1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 46.67 |
CCN1CC2=C(C1)N=CS2 | CCN1Cc2ncsc2C1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 154.238 | 41.902 | 1.4786 | 3 | 0 | 20 | 16.13 |
CC=CN1N=C(C)SC1=N | CC=Cn1nc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 155.226 | 41.6997 | 1.22309 | 4 | 1 | 19 | 41.67 |
OC1=C(SC=C1)C#CC#N | N#CC#Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 149.174 | 38.4748 | 1.32878 | 3 | 1 | 13 | 44.02 |
CC(N)C1=C(O)SC(C)=C1 | Cc1cc(C(C)N)c(O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
CCCC1=NOC(O)=C1Cl | CCCc1noc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 161.588 | 37.1728 | 1.9861 | 3 | 1 | 18 | 46.26 |
CNC1=CSC(=C1)C(C)O | CNc1csc(C(C)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 44.4995 | 1.8431 | 3 | 2 | 21 | 32.26 |
O=C1NSC(=N1)N1CCC1 | O=c1nc(N2CCC2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1nc(N2CCC2)s[nH]1 | 157.198 | 39.5647 | 0.0415 | 4 | 1 | 17 | 48.99 |
CC(C=C)S(=O)(=O)NC=N | C=CC(C)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 162.214 | 40.4982 | 0.08737 | 3 | 2 | 20 | 70.02 | |
CC1=NSC2=C1COCC2 | Cc1nsc2c1COCC2 | false | CC1CCC2CCCCC12 | c1nsc2c1COCC2 | 155.222 | 40.211 | 1.52422 | 3 | 0 | 19 | 22.12 |
CCC12CC1CS(=O)(=O)C2 | CCC12CC1CS(=O)(=O)C2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
OC1(CCS1(=O)=O)C1CN1 | O=S1(=O)CCC1(O)C1CN1 | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CCC1C1CN1 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 76.31 |
NC1=C2COCCC2=CS1 | Nc1scc2c1COCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCOC2 | 155.222 | 42.0914 | 1.403 | 3 | 1 | 19 | 35.25 |
CC1CN=C2SC=NN2O1 | CC1CN=C2SC=NN2O1 | true | CC1CCC2CCCC2C1 | C1=NN2OCCN=C2S1 | 157.198 | 40.771 | 0.6682 | 5 | 0 | 17 | 37.19 |
CC(=N)N1C=C(Cl)C=C1N | CC(=N)n1cc(Cl)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.604 | 42.6531 | 1.56897 | 3 | 2 | 18 | 54.8 |
NC(CO)(C=C)S(N)(=O)=O | C=CC(N)(CO)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 166.202 | 37.3084 | -1.8918 | 4 | 3 | 20 | 106.41 | |
CC(C#N)C1CS(=O)(=O)O1 | CC(C#N)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 161.182 | 33.4368 | -0.12532 | 4 | 0 | 17 | 67.16 |
CCC1=CC(=O)N(OC)S1 | CCc1cc(=O)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 159.21 | 40.461 | 0.5306 | 4 | 0 | 19 | 31.23 |
CC1=CNC2=C(O)SC=C12 | Cc1c[nH]c2c(O)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CCC1=NC=C(S1)C(O)=O | CCc1ncc(C(=O)O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.194 | 38.4513 | 1.4037 | 3 | 1 | 17 | 50.19 |
NC1C=CC(=O)NS1(=O)=O | NC1C=CC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1C=CCS(=O)(=O)N1 | 162.17 | 34.1779 | -1.713 | 4 | 2 | 16 | 89.26 |
NC1CC1C=CNC(N)=S | NC(=S)NC=CC1CC1N | false | CC(C)CCCC1CC1C | C1CC1 | 157.242 | 45.1435 | -0.3195 | 2 | 3 | 21 | 64.07 |
COC1CC2NC1S2(=O)=O | COC1CC2NC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 55.4 |
CC(=O)CN=C1NC=CS1 | CC(=O)CN=c1[nH]ccs1 | false | CC(C)CCC1CCCC1 | N=c1[nH]ccs1 | 156.21 | 39.7807 | 0.5659 | 3 | 1 | 18 | 45.22 |
CNNS(=O)(=O)C1CC1C | CNNS(=O)(=O)C1CC1C | true | CCCC(C)(C)C1CC1C | C1CC1 | 164.23 | 38.6842 | -0.5514 | 3 | 2 | 22 | 58.2 |
C=C1CON=C2N=CSN12 | C=C1CON=C2N=CSN12 | true | CC1CCCC2CCCC12 | C=C1CON=C2N=CSN12 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CN1C=C2C(Cl)=CSC2=N1 | Cn1cc2c(Cl)csc2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]nc2s1 | 172.64 | 43.601 | 2.2882 | 3 | 0 | 15 | 17.82 |
CC1=CC(Cl)=C2SC=CN12 | Cc1cc(Cl)c2sccn12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 171.652 | 45.021 | 2.96262 | 2 | 0 | 16 | 4.41 |
ClC1=C2CC3CN3N2N=C1 | Clc1cnn2c1CC1CN12 | false | CC1CCC2C1CC1CC12 | c1cc2n(n1)N1CC1C2 | 155.588 | 37.813 | 0.4128 | 3 | 0 | 16 | 20.83 |
NCCC1=COC(O)=C1Cl | NCCc1coc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 38.1412 | 1.1398 | 3 | 2 | 18 | 59.39 |
CN1NC(=S)NC(=C1)C#N | CN1C=C(C#N)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NC=CNN1 | 154.198 | 40.3284 | -0.32412 | 3 | 2 | 16 | 51.09 |
OC1C2CN2C2=CSN=C12 | OC1c2nscc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1N1CC1C2 | 154.194 | 38.2078 | 0.3787 | 4 | 1 | 16 | 36.13 |
NC(CCNC(N)=S)C=C | C=CC(N)CCNC(N)=S | false | CCC(C)CCCC(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
CC1=NC(C=CCN)=CS1 | Cc1nc(C=CCN)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
NS(=O)(=O)C1CCCC1=O | NS(=O)(=O)C1CCCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCCC1 | 163.198 | 35.7532 | -0.6035 | 3 | 1 | 19 | 77.23 |
COC1=NCS(=O)(=O)CN1 | COC1=NCS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNC1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
CONC=CC1=NN=CS1 | CONC=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.198 | 39.0877 | 0.6598 | 5 | 1 | 17 | 47.04 |
CC1(CN1)C1=CSC(=O)N1 | CC1(c2csc(=O)[nH]2)CN1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.2944 | 0.2548 | 3 | 2 | 18 | 54.8 |
O=C1SN2CC3NC3C2=N1 | O=c1nc2n(s1)CC1NC21 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)CC1NC21 | 155.182 | 36.0387 | -0.6687 | 5 | 1 | 15 | 56.83 |
CC(O)C(C)NS(C)(=O)=O | CC(O)C(C)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 167.23 | 39.1223 | -0.6951 | 3 | 2 | 23 | 66.4 | |
C=CC1=CC2=C(C1)SN=N2 | C=CC1=Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nnsc2C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
COC1=C(C)NC(O)=C1Cl | COc1c(C)[nH]c(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 38.7565 | 1.69072 | 2 | 2 | 18 | 45.25 |
NC1=C(N=CS1)N1CCC1 | Nc1scnc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1nc(N2CCC2)cs1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
S=C1NNC2CC2(N1)C#N | N#CC12CC1NNC(=S)N2 | false | CCC12CC(C)CCC1C2 | S=C1NNC2CC2N1 | 154.198 | 38.7541 | -0.99662 | 3 | 3 | 16 | 59.88 |
NS(=O)(=O)N1C=COC1=C | C=C1OC=CN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1NC=CO1 | 162.17 | 34.3112 | -0.5355 | 3 | 1 | 16 | 72.63 |
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