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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN(C=O)C(=N)C=C1 | N=c1ccc(Cl)cn1C=O | false | CCC1CC(C)CCC1C | N=c1cccc[nH]1 | 156.572 | 37.4452 | 0.65927 | 3 | 1 | 15 | 45.85 |
CC1N(CC1(C)C)C(N)=S | CC1N(C(N)=S)CC1(C)C | false | CC(C)C1CC(C)(C)C1C | C1CNC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
CN=CN=C1SC=CN1O | CN=CN=c1sccn1O | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 39.4725 | 0.3457 | 4 | 1 | 17 | 49.88 |
CCC1=C(SC(=N)N1)C#C | C#Cc1sc(=N)[nH]c1CC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 152.222 | 41.8374 | 1.09937 | 2 | 2 | 18 | 39.64 |
CC1(CN)NC(=S)NC=C1 | CC1(CN)C=CNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NC=CCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1=C(N)SC(N)=C1C#C | C#Cc1c(N)sc(N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 152.222 | 45.8158 | 1.20222 | 3 | 2 | 18 | 52.04 |
CC1=C(C)N(N)C(=S)NC1 | CC1=C(C)N(N)C(=S)NC1 | true | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CS(=O)(=O)NOC1CNC1 | CS(=O)(=O)NOC1CNC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
CC(CCN)ONC(N)=S | CC(CCN)ONC(N)=S | true | CCCC(C)CCC(C)C | 163.246 | 44.1395 | -0.5115 | 3 | 3 | 23 | 73.3 | |
NC1=NC(=O)SN1C1CC1 | Nc1nc(=O)sn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1ncn(C2CC2)s1 | 157.198 | 39.0574 | 0.2219 | 5 | 1 | 17 | 60.91 |
NC(=S)N1CCC1CCO | NC(=S)N1CCC1CCO | true | CCCC1CCC1C(C)C | C1CNC1 | 160.242 | 43.5992 | -0.3133 | 2 | 2 | 22 | 49.49 |
CS(=O)(=O)NC1=NOCC1 | CS(=O)(=O)NC1=NOCC1 | true | CC(C)(C)CC1CCCC1 | C1=NOCC1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
C=CC1=CS(=O)(=O)C(=C)O1 | C=CC1=CS(=O)(=O)C(=C)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1OC=CS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC1CC2=C(Cl)C(C)=CN12 | Cc1cn2c(c1Cl)CC2C | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 155.628 | 42.594 | 2.56702 | 1 | 0 | 20 | 4.93 |
ClC1=COC=C(C=C)C1=O | C=Cc1cocc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1ccocc1 | 156.568 | 40.079 | 1.9362 | 2 | 0 | 15 | 30.21 |
COC1(C)C(C)CS1(=O)=O | COC1(C)C(C)CS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
CC1=C(CN)C(CO)=NS1 | Cc1snc(CO)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 40.6652 | 0.40252 | 4 | 2 | 20 | 59.14 |
CN1C=CSC1=NCCO | Cn1ccsc1=NCCO | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 158.226 | 40.8058 | -0.0204 | 4 | 1 | 20 | 37.52 |
CC=CC1=C(C=NS1)C#N | CC=Cc1sncc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CNC1=C(NC)C=C(O)S1 | CNc1cc(O)sc1NC | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 45.0772 | 1.5371 | 4 | 3 | 20 | 44.29 |
CC#CC1=C(C=C)N=NS1 | C=Cc1nnsc1C#CC | false | CCCC1CCCC1CC | c1csnn1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
C=CC(=O)C1=CNC(=O)S1 | C=CC(=O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 39.4672 | 0.8051 | 3 | 1 | 15 | 49.93 |
NC1=NC2=C(CC(=O)N2)S1 | Nc1nc2c(s1)CC(=O)N2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2scnc2N1 | 155.182 | 38.8601 | 0.2199 | 4 | 2 | 15 | 68.01 |
CC(=C)NS(=O)(=O)CC=C | C=CCS(=O)(=O)NC(=C)C | false | CCCC(C)(C)CC(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CN=C1N(C)N(O)C=C1Cl | CN=c1c(Cl)cn(O)n1C | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 37.0845 | 0.2478 | 4 | 1 | 18 | 42.45 |
CC1NC(=S)NOCC1N | CC1NC(=S)NOCC1N | true | CC1CCCC(C)C(C)C1 | S=C1NCCCON1 | 161.23 | 42.2588 | -0.8885 | 3 | 3 | 21 | 59.31 |
CC1=CSC(=N1)C(N)CN | Cc1csc(C(N)CN)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
CC1=CC2=C(O1)SC=C2N | Cc1cc2c(N)csc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CC1=C(CN)NS(=O)(=O)C1 | CC1=C(CN)NS(=O)(=O)C1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CC=NOCC1=CN=CS1 | CC=NOCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.069 | 1.6654 | 4 | 0 | 18 | 34.48 |
CCOC1=C(NC)SC=N1 | CCOc1ncsc1NC | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
C=CC1=C2COCC2=CS1 | C=Cc1scc2c1COC2 | false | CCC1CCC2CCCC12 | c1scc2c1COC2 | 152.218 | 42.903 | 2.4213 | 2 | 0 | 18 | 9.23 |
S=C1NN=CON1C1CC1 | S=C1NN=CON1C1CC1 | true | CC1CCCCC1C1CC1 | S=C1NN=CON1C1CC1 | 157.198 | 40.1717 | 0.2138 | 3 | 1 | 17 | 36.86 |
ONC1=C(Cl)C=CC=C1Cl | ONc1c(Cl)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 178.018 | 41.8712 | 2.7945 | 2 | 2 | 15 | 32.26 |
CN(C)CS(=O)(=O)NC=O | CN(C)CS(=O)(=O)NC=O | true | CCCC(C)(C)CC(C)C | 166.202 | 36.6735 | -1.4187 | 4 | 1 | 20 | 66.48 | |
NC1=C(O)C(CC#C)=CS1 | C#CCc1csc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.206 | 42.9332 | 1.2116 | 3 | 2 | 17 | 46.25 |
C=CC1CCNC(=S)NN1 | C=CC1CCNC(=S)NN1 | true | CCC1CCCC(C)CC1 | S=C1NCCCNN1 | 157.242 | 45.4741 | -0.0866 | 2 | 3 | 21 | 36.09 |
CN(OC1=CC=CS1)C=N | CN(C=N)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.21 | 41.4937 | 1.58077 | 3 | 1 | 18 | 36.32 |
CS(=O)(=O)C(O)C(O)C#C | C#CC(O)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.182 | 35.6904 | -1.6565 | 4 | 2 | 18 | 74.6 | |
ONC=CC1=COC=C1Cl | ONC=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.572 | 37.6742 | 1.8825 | 3 | 2 | 16 | 45.4 |
ClC1=CN=NC(=C1)C1CO1 | Clc1cnnc(C2CO2)c1 | false | CC1CCCC(C2CC2)C1 | c1cnnc(C2CO2)c1 | 156.572 | 35.735 | 1.2013 | 3 | 0 | 15 | 38.31 |
C1CN=C2SC=CN2C=N1 | C1=CN2C=NCCN=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2C=NCCN=C2S1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
N=C1NCC=CNS1(=O)=O | N=C1NCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NCC=CNS1(=O)=O | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
CC1CCC(N)S(=O)(=O)N1 | CC1CCC(N)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCN1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 72.19 |
C1NN=COC2=CSN=C12 | C1=NNCc2nscc2O1 | false | C1CCC2CCCC2CC1 | C1=NNCc2nscc2O1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
CCCC1CN(C1)C(N)=S | CCCC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 158.27 | 46.7564 | 0.9619 | 1 | 1 | 24 | 29.26 |
CC=C1CNC2=C1N=CS2 | CC=C1CNc2scnc21 | false | CCC1CCC2CCCC12 | C=C1CNc2scnc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
CC12CCC(CS1(=O)=O)N2 | CC12CCC(CS1(=O)=O)N2 | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2CCC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CC1(C)CCOCS1(=O)=O | CC1(C)CCOCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CC(NC1=NN=CS1)C=C | C=CC(C)Nc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 155.226 | 43.1907 | 1.5245 | 4 | 1 | 19 | 37.81 |
CN1CC1C1=C(C)C=NS1 | Cc1cnsc1C1CN1C | false | CC1CCCC1C1CC1C | c1cc(C2CN2)sn1 | 154.238 | 42.222 | 1.43802 | 3 | 0 | 20 | 15.9 |
ClC1=CN2CC(=O)OC2=C1 | O=C1Cn2cc(Cl)cc2O1 | false | CC1CC2CC(C)CC2C1 | O=C1Cn2cccc2O1 | 157.556 | 35.077 | 1.0605 | 3 | 0 | 14 | 31.23 |
CN1C2CCS(=O)(=O)C12C | CN1C2CCS(=O)(=O)C21C | false | CC1C2CCC(C)(C)C12C | O=S1(=O)CCC2NC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
COC1=C(N)N(C)C=C1Cl | COc1c(Cl)cn(C)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 41.3874 | 1.2693 | 3 | 1 | 19 | 40.18 |
C=C1CS(=O)(=O)NC2CC12 | C=C1CS(=O)(=O)NC2CC12 | true | CC1CC(C)(C)CC2CC12 | C=C1CS(=O)(=O)NC2CC12 | 159.21 | 37.9575 | -0.1359 | 2 | 1 | 19 | 46.17 |
CC1=CC(O)CNS1(=O)=O | CC1=CC(O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
N#CC=CCC1=NN=CS1 | N#CC=CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 151.194 | 38.366 | 1.16038 | 4 | 0 | 15 | 49.57 |
NCCCC1CS(=O)(=O)O1 | NCCCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
CC1COC2=C(Cl)C=CN12 | CC1COc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | c1cc2n(c1)CCO2 | 157.6 | 39.648 | 2.0949 | 2 | 0 | 18 | 14.16 |
CCC(N)C1=C(Cl)C=CN1 | CCC(N)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.632 | 43.0221 | 2.0779 | 1 | 2 | 21 | 41.81 |
CNC(=S)NC=COC=C | C=COC=CNC(=S)NC | false | CCCCCCC(C)CC | 158.226 | 45.2154 | 0.7116 | 2 | 2 | 20 | 33.29 | |
CC1C2N1CCNS2(=O)=O | CC1C2N1CCNS2(=O)=O | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NCCN2CC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
CN1C2CC3=NSN=C3C12 | CN1C2Cc3nsnc3C21 | false | CC1C2CC3CCCC3C12 | C1c2nsnc2C2NC12 | 153.21 | 37.905 | 0.4493 | 4 | 0 | 17 | 28.79 |
O=C1NSC(NC2CC2)=C1 | O=c1cc(NC2CC2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(NC2CC2)s[nH]1 | 156.21 | 41.5844 | 1.0107 | 3 | 2 | 18 | 44.89 |
C(N=C1NSC=N1)C1CO1 | c1nc(=NCC2CO2)[nH]s1 | false | C1CCC(CCC2CC2)C1 | c1nc(=NCC2CO2)[nH]s1 | 157.198 | 36.6347 | -0.2293 | 4 | 1 | 17 | 53.57 |
C=CCC(=C)C1=NSC=N1 | C=CCC(=C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1=NN(N)C(=O)C(Cl)=C1 | Cc1cc(Cl)c(=O)n(N)n1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccn[nH]1 | 159.576 | 38.3944 | -0.08108 | 4 | 1 | 16 | 60.91 |
NC(=O)C1=C(SN=C1)C#C | C#Cc1sncc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.178 | 38.5669 | 0.2233 | 3 | 1 | 14 | 55.98 |
CC(=C)C=CC1=CN=NS1 | C=C(C)C=Cc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CCC1=NC(NC=O)=CS1 | CCc1nc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.1787 | 1.2738 | 3 | 1 | 18 | 41.99 |
COCC1=C(C)NC=C1Cl | COCc1c(Cl)c[nH]c1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.616 | 41.2527 | 2.12292 | 1 | 1 | 20 | 25.02 |
C#CCCCC1=NC=CS1 | C#CCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
NC(=N)CC1=C(Cl)C=NO1 | N=C(N)Cc1oncc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 159.576 | 37.1311 | 0.80647 | 3 | 2 | 16 | 75.9 |
NN1C=C(Cl)C2=C1NC=C2 | Nn1cc(Cl)c2cc[nH]c21 | false | CC1CC(C)C2CCCC12 | c1cc2cc[nH]c2[nH]1 | 155.588 | 41.4491 | 1.3366 | 2 | 2 | 16 | 46.74 |
CC1=C(NC=N)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1NC=N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.604 | 42.9461 | 1.99549 | 1 | 3 | 18 | 51.67 |
CC(C=C)C1CS(=O)(=O)N1 | C=CC(C)C1CS(=O)(=O)N1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 161.226 | 40.0715 | 0.1101 | 2 | 1 | 21 | 46.17 |
CC(C#N)C1=C(O)N=CS1 | CC(C#N)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 37.8068 | 1.47578 | 4 | 1 | 16 | 56.91 |
NC(=N)CC1CS(=O)(=O)N1 | N=C(N)CC1CS(=O)(=O)N1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCN1 | 163.202 | 37.2416 | -1.38593 | 3 | 3 | 19 | 96.04 |
CN1C(CCS1(=O)=O)C#C | C#CC1CCS(=O)(=O)N1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.38 |
OC1CC1C1=NNC(=N)S1 | N=c1[nH]nc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | N=c1[nH]nc(C2CC2)s1 | 157.198 | 35.6842 | -0.20113 | 4 | 3 | 17 | 72.76 |
C1CON=C2SNC=C2C1 | C1=C2CCCON=C2SN1 | false | C1CCC2CCCC2CC1 | C1=C2CCCON=C2SN1 | 156.21 | 41.4307 | 1.2456 | 4 | 1 | 18 | 33.62 |
CNC1=C(CO)SC(C)=C1 | CNc1cc(C)sc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
C=CC1=CSC(N1)=NC=O | C=Cc1csc(=NC=O)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.194 | 40.3877 | 0.7763 | 2 | 1 | 16 | 45.22 |
CN(C)C1=C(O)NC(=N)S1 | CN(C)c1sc(=N)[nH]c1O | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 159.214 | 40.5162 | 0.32727 | 4 | 3 | 19 | 63.11 |
NC1C2OC3=C(SC=N3)C12 | NC1C2Oc3ncsc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)C1CC1O2 | 154.194 | 37.2464 | 0.3286 | 4 | 1 | 16 | 48.14 |
CCC(N)C1=NNC(=O)S1 | CCC(N)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 39.9541 | 0.2412 | 4 | 2 | 19 | 71.77 |
CC1CC(=O)C2=CSC=C12 | CC1CC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2cscc21 | 152.218 | 41.6815 | 2.438 | 2 | 0 | 18 | 17.07 |
NCCC(O)C1=CSC=N1 | NCCC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
CN1C(=N)CCCNC1=S | CN1C(=N)CCCNC1=S | true | CC1CCCCC(C)C1C | N=C1CCCNC(=S)N1 | 157.242 | 45.3244 | 0.56377 | 2 | 2 | 21 | 39.12 |
CC(=O)S(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)C(C)=O | false | CCC(C)C(C)(C)C(C)C | 159.166 | 34.3538 | -0.01502 | 4 | 0 | 15 | 75 | |
C=CC1C2CN2CS1(=O)=O | C=CC1C2CN2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2C1 | 159.21 | 38.2658 | -0.3889 | 3 | 0 | 19 | 37.15 |
CNC1=C(N=NS1)C1CC1 | CNc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 155.226 | 41.4307 | 1.4572 | 4 | 1 | 19 | 37.81 |
CC1=C(N)C2=C(NC=C2)S1 | Cc1sc2[nH]ccc2c1N | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
NC1CC2=C(O)SC(O)=C12 | NC1Cc2c(O)sc(O)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 157.194 | 38.281 | 0.7152 | 4 | 3 | 17 | 66.48 |
CCN1C=NSC1=NOC | CCn1cnsc1=NOC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 159.214 | 38.35 | 0.4266 | 5 | 0 | 19 | 39.41 |
CC1=CSC=C1C(=O)CO | Cc1cscc1C(=O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.4723 | 1.23152 | 3 | 1 | 18 | 37.3 |
ON1C(=S)NCC11CNC1 | ON1C(=S)NCC12CNC2 | false | CC1CCC2(CCC2)C1C | S=C1NCC2(CNC2)N1 | 159.214 | 39.8269 | -1.0923 | 3 | 3 | 19 | 47.53 |
CC#CC1=NC=C(CO)S1 | CC#Cc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CC1=NC2=NC(C)=CN2S1 | Cc1cn2sc(C)nc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2scnc2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC12CC1ONC(=S)NC2 | CC12CNC(=S)NOC1C2 | false | CC1CCC2CC2(C)CC1 | S=C1NCC2CC2ON1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
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