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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2N1C(=S)NC21CC1 | CC1C2N1C(=S)NC21CC1 | true | CC1CC2(CC2)C2C(C)C12 | S=C1NC2(CC2)C2CN12 | 154.238 | 42.7877 | 0.4798 | 1 | 1 | 20 | 15.04 |
CCC1=CC2=NSC=C2C1 | CCC1=Cc2nscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nscc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
C1OCC(=C1)C1=CSN=C1 | C1=C(c2cnsc2)COC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnsc2)COC1 | 153.206 | 40.91 | 1.5567 | 3 | 0 | 17 | 22.12 |
N#CC1=C2NC=CC2=CS1 | N#Cc1scc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 148.19 | 40.8907 | 2.10108 | 2 | 1 | 14 | 39.58 |
CC1C=C(C)CNS1(=O)=O | CC1=CC(C)S(=O)(=O)NC1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
OCCOS(=O)(=O)CC=C | C=CCS(=O)(=O)OCCO | false | CCCCC(C)(C)CCC | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 | |
CCC1=CSC(=C1)C1CN1 | CCc1csc(C2CN2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 21.94 |
N#CC1=C2CNCC2=CS1 | N#Cc1scc2c1CNC2 | false | CCC1CCC2CCCC12 | c1scc2c1CNC2 | 150.206 | 39.5777 | 1.22298 | 3 | 1 | 16 | 35.82 |
CC(C)(N)C1=NSC=C1N | CC(C)(N)c1nscc1N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
CCC1=NS(=O)(=O)CN1O | CCC1=NS(=O)(=O)CN1O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 164.186 | 35.1383 | -0.213 | 4 | 1 | 18 | 69.97 |
CC1=C(NSC1=O)N1CC1 | Cc1c(N2CC2)[nH]sc1=O | false | CC1CCC(C2CC2)C1C | O=c1cc(N2CC2)[nH]s1 | 156.21 | 41.8897 | 0.56482 | 3 | 1 | 18 | 35.87 |
CC1=C(N)C(C)=C(S1)C=C | C=Cc1sc(C)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.25 | 48.2964 | 2.59014 | 2 | 1 | 21 | 26.02 |
CC1N=CN(C1C)C(N)=S | CC1N=CN(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C1=NCCN1 | 157.242 | 46.0404 | 0.3509 | 2 | 1 | 21 | 41.62 |
CN1N2CCC2=C(Cl)C1=O | Cn1c(=O)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | O=c1cc2n([nH]1)CC2 | 158.588 | 38.387 | 0.3963 | 3 | 0 | 17 | 26.93 |
O1N=CC=C1C1=CN=CS1 | c1cc(-c2cncs2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cncs2)on1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CN1C(=C)CC(=C)S1(=O)=O | C=C1CC(=C)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=C)S(=O)(=O)N1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
ON1C=CCNCS1(=O)=O | O=S1(=O)CNCC=CN1O | false | CC1CCCCCC1(C)C | O=S1(=O)CNCC=CN1 | 164.186 | 34.555 | -0.9182 | 4 | 2 | 18 | 69.64 |
NC(=S)NC(=N)OC1CC1 | N=C(NC(N)=S)OC1CC1 | false | CC(C)CC(C)CC1CC1 | C1CC1 | 159.214 | 41.7548 | -0.06663 | 3 | 3 | 19 | 71.13 |
CC1=NC2=C(NC3CC23)S1 | Cc1nc2c(s1)NC1CC21 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)NC1CC21 | 152.222 | 41.6197 | 1.73292 | 3 | 1 | 18 | 24.92 |
CC1=NC2=NSC=C2C=C1 | Cc1ccc2csnc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2nscc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC1=CSC(=O)N1CC#C | C#CCn1c(C)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 153.206 | 42.149 | 0.85142 | 3 | 0 | 17 | 22 |
CCC(C)CN(N)C(N)=S | CCC(C)CN(N)C(N)=S | true | CCC(C)CC(C)C(C)C | 161.274 | 47.1338 | 0.4518 | 2 | 2 | 25 | 55.28 | |
CCNC1=NC(O)=C(C)S1 | CCNc1nc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.6795 | 1.58892 | 4 | 2 | 20 | 45.15 |
NC(=O)C=CC1=CSN=N1 | NC(=O)C=Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 155.182 | 38.1374 | 0.0366 | 4 | 1 | 15 | 68.87 |
C=C(C#N)N1CCNC1=S | C=C(C#N)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
CCN(C)S(=O)(=O)CCN | CCN(C)S(=O)(=O)CCN | true | CCCC(C)(C)C(C)CC | 166.246 | 41.1452 | -0.7734 | 3 | 1 | 24 | 63.4 | |
CCC1=C(COC)N=CS1 | CCc1scnc1COC | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
CC1=C(CCN)SC(=O)O1 | Cc1oc(=O)sc1CCN | false | CCCC1CC(C)CC1C | O=c1occs1 | 159.21 | 40.3504 | 0.51092 | 4 | 1 | 19 | 56.23 |
CC1C2OC2S(=O)(=O)C1=O | CC1C(=O)S(=O)(=O)C2OC12 | false | CC1C2CC2C(C)(C)C1C | O=C1CC2OC2S1(=O)=O | 162.166 | 31.7518 | -0.6976 | 4 | 0 | 16 | 63.74 |
NC(=N)CCC1=CC=NS1 | N=C(N)CCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 42.3491 | 1.01167 | 3 | 2 | 19 | 62.76 |
O=C1CC2C1NCS2(=O)=O | O=C1CC2C1NCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2C1NCS2(=O)=O | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CS(=O)(=O)C(=C)C#CC=O | C=C(C#CC=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
CC(C)=CCNC(=S)NN | CC(C)=CCNC(=S)NN | true | CCC(C)CCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
C#CC1CC1C1=NSC=N1 | C#CC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 150.206 | 39.59 | 1.2748 | 3 | 0 | 16 | 25.78 |
CC1=C(SC=N1)C(=O)NN | Cc1ncsc1C(=O)NN | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 38.5046 | 0.05502 | 4 | 2 | 17 | 68.01 |
CC=COC1=NSN=C1N | CC=COc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 157.198 | 39.7634 | 1.0327 | 5 | 1 | 17 | 61.03 |
N=C1NC2=C(OCC=C2)S1 | N=c1[nH]c2c(s1)OCC=C2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)OCC=C2 | 154.194 | 39.0534 | 0.96127 | 3 | 2 | 16 | 48.87 |
CC1(CC1CO)NC(N)=S | CC1(NC(N)=S)CC1CO | false | CCC1CC1(C)CC(C)C | C1CC1 | 160.242 | 43.5189 | -0.4095 | 2 | 3 | 22 | 58.28 |
CS(=O)(=O)C1=CCC(=N)N1 | CS(=O)(=O)C1=CCC(=N)N1 | true | CC1CCC(C(C)(C)C)C1 | N=C1CC=CN1 | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CCN1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N1CC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.38 |
NC1C=CNC(=S)N2CC12 | NC1C=CNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NC=CCC2CN12 | 155.226 | 43.3431 | -0.6003 | 2 | 2 | 19 | 41.06 |
CC(=O)C1=NOC(C)=C1Cl | CC(=O)c1noc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 159.572 | 36.2545 | 1.83902 | 3 | 0 | 16 | 43.1 |
ClC1=C2N=CN=C2ON=C1 | Clc1cnoc2ncnc1-2 | false | CC1CCCC2CCCC12 | c1cc2ncnc-2on1 | 155.544 | 33.725 | 1.2228 | 4 | 0 | 12 | 51.81 |
OC1=C(SN=N1)C#CC=C | C=CC#Cc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 152.178 | 38.6488 | 0.7812 | 4 | 1 | 14 | 46.01 |
CC1=NN=C(S1)C=CC#N | Cc1nnc(C=CC#N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
CC(=O)C(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 164.182 | 35.8046 | -0.5479 | 4 | 1 | 18 | 71.44 | |
O=S1(=O)CNCC=CCO1 | O=S1(=O)CNCC=CCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCC=CCO1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
COC1CCCCS1(=O)=O | COC1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CN1CC2=C(C1)C(=N)SN2 | CN1Cc2[nH]sc(=N)c2C1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2c1CNC2 | 155.226 | 39.6954 | 0.50107 | 3 | 2 | 19 | 42.88 |
C=COC(=O)C1=CC=CS1 | C=COC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.19 | 39.9315 | 2.0484 | 3 | 0 | 16 | 26.3 |
CS(=O)(=O)C1(CNC1)C#N | CS(=O)(=O)C1(C#N)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 160.198 | 36.0575 | -1.10342 | 4 | 1 | 18 | 69.96 |
CC1CNS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NCC1C | false | CC1CCC(C)(C)CC1C | C=C1CCNS(=O)(=O)C1 | 161.226 | 40.0935 | 0.1117 | 2 | 1 | 21 | 46.17 |
O=S(=O)(CC1COC1)C#N | N#CS(=O)(=O)CC1COC1 | false | CCC(C)(C)CC1CCC1 | C1COC1 | 161.182 | 33.7088 | -0.47132 | 4 | 0 | 17 | 67.16 |
CC=C(C#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C#N)=CC | false | CCC(CC)C(C)(C)CC | 157.194 | 38.4868 | 0.97208 | 3 | 0 | 17 | 57.93 | |
CC1CN(CC=C)C(=S)N1 | C=CCN1CC(C)NC1=S | false | CCCC1CC(C)CC1C | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
CCOC1=C(C=CS1)C#N | CCOc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 40.203 | 2.01848 | 3 | 0 | 17 | 33.02 |
CC=C1CCONS1(=O)=O | CC=C1CCONS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CCONS1(=O)=O | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
OC1C(=C)CC2=CSN=C12 | C=C1Cc2csnc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CON1C(C)CN(C)C1=S | CON1C(=S)N(C)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 160.242 | 43.538 | 0.4686 | 2 | 0 | 22 | 15.71 |
CC=CCC1=CC(C)=CS1 | CC=CCc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
CC(C)S(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 162.21 | 38.8956 | -0.2388 | 3 | 1 | 20 | 54.37 | |
CC1(N)C2CNC(=S)NC12 | CC1(N)C2CNC(=S)NC21 | false | CC1CCC2C(C1)C2(C)C | S=C1NCC2CC2N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
CC1=C2SC=CN2C(O)=C1 | Cc1cc(O)n2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CC(C)CC1=C(O)N=NS1 | CC(C)Cc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 158.226 | 40.1158 | 1.4422 | 4 | 1 | 20 | 46.01 |
C=CC1(CS(=O)(=O)C1)C#N | C=CC1(C#N)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 157.194 | 36.8968 | 0.11078 | 3 | 0 | 17 | 57.93 |
C=CC1=NC2=CSN=C2O1 | C=Cc1nc2csnc2o1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
NCC1=CC=CN1C(N)=S | NCc1cccn1C(N)=S | false | CCC1CCCC1C(C)C | c1cc[nH]c1 | 155.226 | 44.5068 | 0.0385 | 3 | 2 | 19 | 56.97 |
CC1=CSN=C1C(=O)C=C | C=CC(=O)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 41.3785 | 1.82022 | 3 | 0 | 17 | 29.96 |
CC=CCC(=O)NC(N)=S | CC=CCC(=O)NC(N)=S | true | CCCCC(C)CC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
NCCC1=C(O)C(Cl)=CS1 | NCCc1scc(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 43.7522 | 1.6083 | 3 | 2 | 18 | 46.25 |
CC1=CON2N=CC(Cl)=C12 | Cc1con2ncc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccon2n1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
ClC1=CN=NC2=C1C=CO2 | Clc1cnnc2occc12 | false | CC1CCCC2CCCC12 | c1cc2ccoc2nn1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
N#CC1=CN=C(S1)C1CN1 | N#Cc1cnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 151.194 | 37.5727 | 0.65908 | 4 | 1 | 15 | 58.62 |
CC1=NN(C2CC2)C(=O)S1 | Cc1nn(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1scnn1C1CC1 | 156.21 | 39.382 | 0.94812 | 4 | 0 | 18 | 34.89 |
O=S1(=O)CCC2=CSC=C12 | O=S1(=O)CCc2cscc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2cscc21 | 174.246 | 40.0758 | 1.0779 | 3 | 0 | 16 | 34.14 |
C1CN2CC1C1=CSN=C21 | c1snc2c1C1CCN2C1 | false | C1CC2C3CCC(C3)C2C1 | c1snc2c1C1CCN2C1 | 152.222 | 41.685 | 1.4504 | 3 | 0 | 18 | 16.13 |
CC=C1CNNS(=O)(=O)C1 | CC=C1CNNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | C=C1CNNS(=O)(=O)C1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
O=S1(=O)NCC=CC1C#N | N#CC1C=CCNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
NS(=O)(=O)N1CCC1C=O | NS(=O)(=O)N1CCC1C=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.47 |
CC#CCC1=NC(C)=NS1 | CC#CCc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 152.222 | 41.8 | 1.41232 | 3 | 0 | 18 | 25.78 |
C1OC2CC1C1=C2SC=C1 | c1cc2c(s1)C1CC2CO1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1CC2CO1 | 152.218 | 40.37 | 2.3067 | 2 | 0 | 18 | 9.23 |
CCN=C1SNC=C1CN | CCN=c1s[nH]cc1CN | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.242 | 42.6651 | 0.4555 | 3 | 2 | 21 | 54.17 |
CON1C(C)C(N)S1(=O)=O | CON1C(C)C(N)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.2052 | -1.1335 | 4 | 1 | 20 | 72.63 |
CC1CC=CC(C)S1(=O)=O | CC1C=CCC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | O=S1(=O)CC=CCC1 | 160.238 | 41.6008 | 1.1381 | 2 | 0 | 22 | 34.14 |
ClC1=C(OC=C1)C=CC#C | C#CC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 152.58 | 41.585 | 2.5794 | 1 | 0 | 15 | 13.14 |
CC(=C)C1NC(=S)NC1=O | C=C(C)C1NC(=S)NC1=O | false | CC1CC(C)C(C(C)C)C1 | O=C1CNC(=S)N1 | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
CN1CS(=O)(=O)C2CC1C2 | CN1CS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)CNC2CC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CCCCC(=C)S(C)(=O)=O | C=C(CCCC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
CC(N)C1=C(N)NSC1=O | CC(N)c1c(N)[nH]sc1=O | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 159.214 | 41.9545 | 0.0383 | 4 | 3 | 19 | 84.9 |
CS(=O)(=O)C(=O)C#CCO | CS(=O)(=O)C(=O)C#CCO | true | CCCCC(C)C(C)(C)C | 162.166 | 34.7126 | -1.4467 | 4 | 1 | 16 | 71.44 | |
CC(=C)S(=O)(=O)C(O)C#N | C=C(C)S(=O)(=O)C(O)C#N | false | CCC(C)C(C)(C)C(C)C | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
CC(=O)C(C=C)S(N)(=O)=O | C=CC(C(C)=O)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 37.7732 | -0.5815 | 3 | 1 | 19 | 77.23 | |
O=C1NCC2=C(N1)SC=C2 | O=C1NCc2ccsc2N1 | false | CC1CCC2CCCC2C1 | O=C1NCc2ccsc2N1 | 154.194 | 40.1774 | 1.3832 | 2 | 2 | 16 | 41.13 |
CC1=C(Cl)C2=C(CCC2)S1 | Cc1sc2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 172.68 | 46.091 | 3.19862 | 1 | 0 | 19 | 0 |
O=CC1NCC2=C1SC=C2 | O=CC1NCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 153.206 | 39.9637 | 1.0913 | 3 | 1 | 17 | 29.1 |
S=C1NCC(CC2CC2)N1 | S=C1NCC(CC2CC2)N1 | true | CC1CCC(CC2CC2)C1 | S=C1NCC(CC2CC2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
CC1=CC(=NO)N(S1)C=C | C=Cn1sc(C)cc1=NO | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 156.21 | 40.7825 | 1.24842 | 4 | 1 | 18 | 37.52 |
CNC1=C(O)SC(C=C)=C1 | C=Cc1cc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 45.6215 | 2.1384 | 3 | 2 | 19 | 32.26 |
C=C1CC2CS(=O)(=O)C1O2 | C=C1CC2CS(=O)(=O)C1O2 | true | CC1CC2CC1C(C)(C)C2 | C=C1CC2CS(=O)(=O)C1O2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC1=CSC(=C1)C1CCC1 | Cc1csc(C2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 152.262 | 45.648 | 3.32402 | 1 | 0 | 22 | 0 |
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