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(O)C1=CSC(C)=C1C | Cc1scc(C(C)O)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.25 | 44.4268 | 2.41824 | 2 | 1 | 22 | 20.23 |
CN(N=C)S(=O)(=O)C1CC1 | C=NN(C)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
C#CC1=NC2=CSC=C2N1 | C#Cc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
CCN=CN(C)S(C)(=O)=O | CCN=CN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.23 | 41.6398 | -0.074 | 3 | 0 | 22 | 49.74 | |
O=S1(=O)NCCNC1C#N | N#CC1NCCNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CNCCN1 | 161.186 | 34.3262 | -1.64132 | 4 | 2 | 17 | 81.99 |
CC1C2CCOC1S2(=O)=O | CC1C2CCOC1S2(=O)=O | true | CC1C2CCCC1C2(C)C | O=S1(=O)C2CCOC1C2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
COCC#CS(=O)(=O)NN | COCC#CS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 164.186 | 35.8949 | -1.6132 | 4 | 2 | 18 | 81.42 | |
CC1=CC(C)(N)S(=O)(=O)N1 | CC1=CC(C)(N)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CC(C1CN1)S(=O)(=O)C#N | CC(C1CN1)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 160.198 | 35.7855 | -0.75742 | 4 | 1 | 18 | 79.87 |
CC#CCN1C=CSC1=O | CC#CCn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 153.206 | 42.029 | 0.9331 | 3 | 0 | 17 | 22 |
CCC(=C)C#CS(O)(=O)=O | C=C(C#CS(=O)(=O)O)CC | false | CCC(C)CCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
ON=CCC1=CNC(=N)S1 | N=c1[nH]cc(CC=NO)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.5069 | 0.55817 | 4 | 3 | 17 | 72.23 |
CC=C(CNC(N)=S)C#C | C#CC(=CC)CNC(N)=S | false | CCC(CC)CCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
CNCS(=O)(=O)COC=C | C=COCS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
NCC12CCC1NC(=S)N2 | NCC12CCC1NC(=S)N2 | true | CCC12CCC1CC(C)C2 | S=C1NC2CCC2N1 | 157.242 | 43.6768 | -0.676 | 2 | 3 | 21 | 50.08 |
COC=C(C)NS(C)(=O)=O | COC=C(C)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
CNC1CN(C1C)C(N)=S | CNC1CN(C(N)=S)C1C | false | CCC1CC(C(C)C)C1C | C1CNC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
C(CC1=CN=NS1)N1CC1 | c1nnsc1CCN1CC1 | false | C1CCC(CCC2CC2)C1 | c1nnsc1CCN1CC1 | 155.226 | 40.053 | 0.3962 | 4 | 0 | 19 | 28.79 |
CC1(N)CC2=C(C1)C=CS2 | CC1(N)Cc2ccsc2C1 | false | CC1(C)CC2CCCC2C1 | c1cc2c(s1)CCC2 | 153.25 | 44.3194 | 1.5641 | 2 | 1 | 21 | 26.02 |
CCS(=O)(=O)COC(N)=N | CCS(=O)(=O)COC(=N)N | false | CCC(C)(C)CCC(C)C | 166.202 | 37.3269 | -0.71133 | 4 | 2 | 20 | 93.24 | |
NN1SC(=O)C2=C1C=CN2 | Nn1sc(=O)c2[nH]ccc21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2cc[nH]c12 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CCNC(=S)N1CCC=N1 | CCNC(=S)N1CCC=N1 | true | CCCC(C)C1CCCC1 | C1=NNCC1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
OC1C=CC2=C1SC=C2O | Oc1csc2c1C=CC2O | false | CC1CCC2C(C)CCC12 | C1=Cc2ccsc2C1 | 154.19 | 39.9776 | 1.5139 | 3 | 2 | 16 | 40.46 |
CC1CCN(O)C(=S)N1N | CC1CCN(O)C(=S)N1N | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 161.23 | 41.1959 | -0.0696 | 3 | 2 | 21 | 52.73 |
CC1=C2N=CSC2=C(O)S1 | Cc1sc(O)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2cscc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
CNC1=C(Cl)C(C)=C(N)S1 | CNc1sc(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 176.672 | 48.0251 | 2.33382 | 3 | 2 | 19 | 38.05 |
CC(=CC#C)S(=O)(=O)NN | C#CC=C(C)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 160.198 | 38.8329 | -0.6835 | 3 | 2 | 18 | 72.19 | |
CC1=C(NC=N)NC=C1Cl | Cc1c(Cl)c[nH]c1NC=N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 42.9461 | 1.99549 | 1 | 3 | 18 | 51.67 |
CCC#CC(=O)S(N)(=O)=O | CCC#CC(=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 161.182 | 36.1812 | -0.7851 | 3 | 1 | 17 | 77.23 | |
CCC1=C(C)C(CO)=CS1 | CCc1scc(CO)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.25 | 44.3568 | 2.11122 | 2 | 1 | 22 | 20.23 |
CCC12CC1NC(=S)N2O | CCC12CC1NC(=S)N2O | true | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 158.226 | 40.7862 | 0.4868 | 2 | 2 | 20 | 35.5 |
CNC1=CC(CC=O)=CS1 | CNc1cc(CC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.6337 | 1.5312 | 3 | 1 | 19 | 29.1 |
CNC(=S)NCC#CC#C | C#CC#CCNC(=S)NC | false | CCCCCCC(C)CC | 152.222 | 46.2694 | -0.2831 | 1 | 2 | 18 | 24.06 | |
CC1C(O)S(=O)(=O)C2CN12 | CC1C(O)S(=O)(=O)C2CN12 | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCN2CC21 | 163.198 | 34.8826 | -1.2366 | 4 | 1 | 19 | 57.38 |
CC(=CC1=CC=CS1)C#N | CC(C#N)=Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
CNC1C2CS(=O)(=O)NC12 | CNC1C2CS(=O)(=O)NC21 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 162.214 | 37.0482 | -1.4942 | 3 | 2 | 20 | 58.2 |
C=CC1=NN2CC2S1(=O)=O | C=CC1=NN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=NN2CC21 | 158.182 | 37.0458 | -0.444 | 4 | 0 | 16 | 49.51 |
O=C1SC=C2N=CC=CN12 | O=c1scc2ncccn12 | false | CC1CCC2CCCCC12 | O=c1scc2ncccn12 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
COCC(C=O)S(C)(=O)=O | COCC(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.198 | 36.5718 | -0.7551 | 4 | 0 | 20 | 60.44 | |
OC1=CC2=C(S1)C1CN2C1 | Oc1cc2c(s1)C1CN2C1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)C1CN2C1 | 153.206 | 40.9378 | 1.3709 | 3 | 1 | 17 | 23.47 |
C1C2CC1C1=C(O2)C=CS1 | c1cc2c(s1)C1CC(C1)O2 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)C1CC(C1)O2 | 152.218 | 40.71 | 2.3865 | 2 | 0 | 18 | 9.23 |
C=CC(C=C)S(=O)(=O)C#N | C=CC(C=C)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 157.194 | 38.7148 | 0.62288 | 3 | 0 | 17 | 57.93 | |
OC1=C(NNC=N)C=CS1 | N=CNNc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.5259 | 0.97727 | 4 | 4 | 17 | 68.14 |
CC1CS(=O)(=O)C(O1)C=O | CC1CS(=O)(=O)C(C=O)O1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
C=CCOCC1=NSC=C1 | C=CCOCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1=C(C)N(N)C(S1)=NO | Cc1sc(=NO)n(N)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.2829 | 0.17014 | 5 | 2 | 19 | 63.54 |
CCOC1=C(N)SN=C1N | CCOc1c(N)nsc1N | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.214 | 42.1078 | 0.7062 | 5 | 2 | 19 | 74.16 |
NC(=S)N(C=N)C(=C)C=C | C=CC(=C)N(C=N)C(N)=S | false | CCC(C)C(CC)C(C)C | 155.226 | 46.7451 | 0.83877 | 2 | 2 | 19 | 53.11 | |
ClC1=CN=CC2=C1CCO2 | Clc1cncc2c1CCO2 | false | CC1CCCC2CCCC12 | c1cc2c(cn1)OCC2 | 155.584 | 38.446 | 1.6699 | 2 | 0 | 16 | 22.12 |
NCC(O)C1=CSN=C1N | NCC(O)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
NC(=S)NC(C=C)C1CN1 | C=CC(NC(N)=S)C1CN1 | false | CCC(CC(C)C)C1CC1 | C1CN1 | 157.242 | 45.6968 | -0.654 | 2 | 3 | 21 | 59.99 |
CS(=O)(=O)CN=C(N)C=C | C=CC(N)=NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 41.5302 | -0.4683 | 3 | 1 | 20 | 72.52 | |
CN(C)C1=C(O)SC(N)=N1 | CN(C)c1nc(N)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.214 | 42.5182 | 0.4969 | 5 | 2 | 19 | 62.38 |
O=CC1=C2CCNC2=CS1 | O=Cc1scc2c1CCN2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 153.206 | 41.9002 | 1.5286 | 3 | 1 | 17 | 29.1 |
C=CCC(=O)C1=NN=CS1 | C=CCC(=O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CN=C(C)NCS(N)(=O)=O | CN=C(C)NCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 3 | 2 | 21 | 84.55 | |
ClC1=C2C=CCNN2C=C1 | Clc1ccn2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2cccn2NC1 | 154.6 | 42.7037 | 1.7118 | 2 | 1 | 17 | 16.96 |
CN1N=CC(=C)N(C)C1=S | C=C1C=NN(C)C(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1C=NNC(=S)N1 | 155.226 | 45.756 | 0.648 | 2 | 0 | 19 | 18.84 |
CC1=C(Cl)C(C=O)=C(C)O1 | Cc1oc(C)c(C=O)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 158.584 | 38.5795 | 2.36234 | 2 | 0 | 17 | 30.21 |
OC1=C2SNC(=N)N2C=C1 | N=c1[nH]sc2c(O)ccn12 | false | CC1CCC2C(C)CCC12 | N=c1[nH]sc2cccn12 | 155.182 | 37.1442 | 0.51397 | 4 | 3 | 15 | 64.28 |
NCC1=C(CC=C)SC=C1 | C=CCc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 46.1114 | 1.9353 | 2 | 1 | 21 | 26.02 |
CN(CS(=O)(=O)CO)C=N | CN(C=N)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 166.202 | 37.4193 | -1.15263 | 4 | 2 | 20 | 81.46 | |
NC1=C(Cl)C=CC(=N)N1O | N=c1ccc(Cl)c(N)n1O | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 159.576 | 36.8936 | 0.44047 | 4 | 3 | 16 | 75.03 |
CN1C(=O)CC2=C1SN=N2 | CN1C(=O)Cc2nnsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2nnsc2N1 | 155.182 | 37.023 | 0.057 | 4 | 0 | 15 | 46.09 |
CCC1=NSC=C1CCO | CCc1nscc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.2818 | 1.2403 | 3 | 1 | 21 | 33.12 |
CC1=NC=CC2=C1SC=C2 | Cc1nccc2ccsc12 | false | CC1CCCC2CCCC12 | c1cc2ccsc2cn1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CN(C=N)C1=CSC(O)=C1 | CN(C=N)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 43.1705 | 1.49697 | 3 | 2 | 18 | 47.32 |
CC(C)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC(C)C | false | CCC(C)(C)CCC(C)C | 158.222 | 41.7308 | 1.1616 | 2 | 0 | 20 | 34.14 | |
CCC1CC(=C)OS1(=O)=O | C=C1CC(CC)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CCS(=O)(=O)O1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC(C)NC1CNS1(=O)=O | CC(C)NC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 58.2 |
N=CN1SC2=NOCC2=C1 | N=CN1C=C2CON=C2S1 | false | CCC1CC2CCCC2C1 | C1=C2CON=C2SN1 | 155.182 | 39.6837 | 0.78487 | 4 | 1 | 15 | 48.68 |
CC1(O)C=CC2=NSN=C12 | CC1(O)C=Cc2nsnc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2nsnc2C1 | 154.194 | 38.5138 | 0.7724 | 4 | 1 | 16 | 46.01 |
OC1=CC=NC2=C1N=NS2 | Oc1ccnc2snnc12 | false | CC1CCCC2CCCC12 | c1cnc2snnc2c1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
O=S1(=O)CCC2OC2CN1 | O=S1(=O)CCC2OC2CN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2OC2CN1 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 58.7 |
CC1OC(=N)NCS1(=O)=O | CC1OC(=N)NCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1NCS(=O)(=O)CO1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 79.25 |
OCC1NNC(=S)N2CC12 | OCC1NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NNCC2CN12 | 159.214 | 40.2372 | -1.5758 | 3 | 3 | 19 | 47.3 |
OC1CCC1C1=CC=CS1 | OC1CCC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCC2)c1 | 154.234 | 42.3008 | 1.9864 | 2 | 1 | 20 | 20.23 |
CC1NC(=S)NC(C)C1=C | C=C1C(C)NC(=S)NC1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
NC=C(CC=C)S(O)(=O)=O | C=CCC(=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 163.198 | 38.633 | 0.2504 | 3 | 2 | 19 | 80.39 | |
CC1C2CN(N)S(=O)(=O)N12 | CC1C2CN(N)S(=O)(=O)N12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NCC2CN21 | 163.202 | 34.9022 | -1.5068 | 3 | 1 | 19 | 66.41 |
O=C1NS(=O)(=O)CNC=C1 | O=C1C=CNCS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | O=C1C=CNCS(=O)(=O)N1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
OC1=C2CCCN2C(=O)S1 | O=c1sc(O)c2n1CCC2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1CCC2 | 157.194 | 38.5648 | 0.5616 | 4 | 1 | 17 | 42.23 |
O=S1(=O)NC2CON=CC12 | O=S1(=O)NC2CON=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2CON=CC21 | 162.17 | 34.0755 | -1.3274 | 4 | 1 | 16 | 67.76 |
NC1=C2C(Cl)=CSC2=CN1 | Nc1[nH]cc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]cc2s1 | 172.64 | 45.5981 | 2.465 | 2 | 2 | 15 | 41.81 |
CCC(C)(C)S(=O)(=O)C=O | CCC(C)(C)S(=O)(=O)C=O | true | CCC(C)(C)C(C)(C)CC | 164.226 | 40.0403 | 0.78 | 3 | 0 | 22 | 51.21 | |
CC(=C)C1=C(C)NC=C1Cl | C=C(C)c1c(Cl)c[nH]c1C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
CC1=NSC2=C1C(=C)C=C2 | C=C1C=Cc2snc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sncc21 | 149.218 | 44.919 | 2.49152 | 2 | 0 | 17 | 12.89 |
NC1(CC1)C1=NC(=O)SN1 | NC1(c2nc(=O)s[nH]2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1nc(C2CC2)[nH]s1 | 157.198 | 37.8341 | -0.2208 | 4 | 2 | 17 | 71.77 |
CC1OC2=C(O)SC(N)=C12 | CC1Oc2c(O)sc(N)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CO2 | 157.194 | 39.4392 | 1.4893 | 4 | 2 | 17 | 55.48 |
CC1=CC=C(C)C(Cl)=C1N | Cc1ccc(C)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
CC12CC(O1)C1=NSN=C21 | CC12CC(O1)c1nsnc12 | false | CC12CC(C1)C1CCCC12 | C1C2OC1c1nsnc12 | 154.194 | 35.704 | 1.2283 | 4 | 0 | 16 | 35.01 |
CC1=NN=C(S1)C(=C)C=C | C=CC(=C)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 152.222 | 43.877 | 2.04572 | 3 | 0 | 18 | 25.78 |
CCC(=C)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C(=C)CC | false | CCC(C)C(C)(C)C(C)C | 160.238 | 43.1648 | 1.8585 | 2 | 0 | 22 | 34.14 | |
N=C(NC1=CC=NS1)C#C | C#CC(=N)Nc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.194 | 42.2964 | 1.16547 | 3 | 2 | 15 | 48.77 |
CN1C(=N)SC2=C1CNC2 | Cn1c2c(sc1=N)CNC2 | false | CC1CC2CCCC2C1C | N=c1[nH]c2c(s1)CNC2 | 155.226 | 39.6884 | 0.16927 | 4 | 2 | 19 | 40.81 |
CC1=C2C(OS2(=O)=O)=CO1 | Cc1occ2c1S(=O)(=O)O2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Oc2cocc21 | 160.15 | 31.2588 | 0.66912 | 4 | 0 | 14 | 56.51 |
CCC#CC1=NOC(=O)S1 | CCC#Cc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 155.178 | 37.819 | 0.8578 | 4 | 0 | 15 | 43.1 |
ON=CCS(=O)(=O)NC=C | C=CNS(=O)(=O)CC=NO | false | CCCCC(C)(C)CCC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 | |
CC1=C(N)NC(S1)=NC=O | Cc1sc(=NC=O)[nH]c1N | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.4461 | 0.02392 | 3 | 2 | 17 | 71.24 |
NCCC(N)=CS(O)(=O)=O | NCCC(N)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.202 | 37.4904 | -0.9769 | 4 | 3 | 20 | 106.41 |
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