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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CC1CN1C1=CN=NS1 | C#CC1CN1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1N1CC1 | 151.194 | 39.876 | 0.3599 | 4 | 0 | 15 | 28.79 |
C=CCCC1=CC(=N)SN1 | C=CCCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
CNC1=CC=C2SN=CN12 | CNc1ccc2sncn12 | false | CCC1CCC2CCCC12 | c1cc2sncn2c1 | 153.21 | 42.6157 | 1.4375 | 4 | 1 | 17 | 29.33 |
ClC1=CN=CN=C1C1CN1 | Clc1cncnc1C1CN1 | false | CC1CCCCC1C1CC1 | c1cc(C2CN2)ncn1 | 155.588 | 37.7857 | 0.7743 | 3 | 1 | 16 | 47.72 |
CCCCNC1=NSC=C1 | CCCCNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 45.5117 | 2.3551 | 3 | 1 | 22 | 24.92 |
NC(C=C)C1=C(N)SC=C1 | C=CC(N)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 45.8568 | 1.5161 | 3 | 2 | 20 | 52.04 |
O=C1CNS(=O)(=O)C2CN12 | O=C1CNS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | O=C1CNS(=O)(=O)C2CN12 | 162.17 | 32.4235 | -1.9123 | 3 | 1 | 16 | 66.25 |
ON1CC2(CN2C1=S)C#C | C#CC12CN(O)C(=S)N1C2 | false | CCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 154.194 | 39.3605 | -0.3363 | 2 | 1 | 16 | 26.48 |
C=CC1(CCS1(=O)=O)C#C | C#CC1(C=C)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 156.206 | 40.1648 | 0.3629 | 2 | 0 | 18 | 34.14 |
NCS(=O)(=O)OC(=C)C=C | C=CC(=C)OS(=O)(=O)CN | false | CCC(C)CC(C)(C)CC | 163.198 | 38.3962 | -0.0513 | 4 | 1 | 19 | 69.39 | |
CNC1=NC(CC#N)=CS1 | CNc1nc(CC#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 40.9777 | 1.25088 | 4 | 1 | 17 | 48.71 |
CC1OC2=C(O1)C=C(N)S2 | CC1Oc2cc(N)sc2O1 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)OCO2 | 157.194 | 39.4494 | 1.4475 | 4 | 1 | 17 | 44.48 |
CCC(C1CC1)S(N)(=O)=O | CCC(C1CC1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC=CC1=C(C)C=C(O)S1 | CC=Cc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CCOS(=O)(=O)CCC=C | C=CCCS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
O=C1CC2CCNC(=S)N12 | O=C1CC2CCNC(=S)N12 | true | CC1CCCC2CC(C)C12 | O=C1CC2CCNC(=S)N12 | 156.21 | 40.4687 | -0.1345 | 2 | 1 | 18 | 32.34 |
CC1CNNC(=S)NOC1 | CC1CNNC(=S)NOC1 | true | CC1CCCC(C)CCC1 | S=C1NNCCCON1 | 161.23 | 41.9881 | -0.4636 | 3 | 3 | 21 | 45.32 |
CC(C)(CN)N(O)C(N)=S | CC(C)(CN)N(O)C(N)=S | true | CCC(C)(C)C(C)C(C)C | 163.246 | 43.5443 | -0.3415 | 3 | 3 | 23 | 75.51 | |
C1C=CC=C1C1=NC=NS1 | C1=CCC(c2ncns2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2ncns2)=C1 | 150.206 | 41.643 | 1.8814 | 3 | 0 | 16 | 25.78 |
O=S1(=O)OC(=CC#N)C=C1 | N#CC=C1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 157.15 | 32.8408 | 0.26758 | 4 | 0 | 13 | 67.16 |
CC1C2CC(C1O)S2(=O)=O | CC1C(O)C2CC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.2836 | -0.4473 | 3 | 1 | 20 | 54.37 |
CCN(O)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(O)CC | false | CCC(C)C(C)(C)C(C)C | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
OCCNC1=CC(Cl)=CN1 | OCCNc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 160.604 | 41.3782 | 1.0723 | 2 | 3 | 19 | 48.05 |
CC#CS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 | |
OC1=C2N3CC3CC2=NS1 | Oc1snc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1snc2c1N1CC1C2 | 154.194 | 38.6168 | 0.5934 | 4 | 1 | 16 | 36.13 |
NC1CNC(=S)NC2CC12 | NC1CNC(=S)NC2CC12 | true | CC1CCC(C)C2CC2C1 | S=C1NCCC2CC2N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
CC(=O)CC1=NC=C(C)S1 | CC(=O)Cc1ncc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
C=C1CCS(=O)(=O)CC=C1 | C=C1C=CCS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CCS(=O)(=O)CC1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
CC#CCCS(=O)(=O)C#C | C#CS(=O)(=O)CCC#CC | false | CCCCCC(C)(C)CC | 156.206 | 40.6868 | 0.4053 | 2 | 0 | 18 | 34.14 | |
CCC1COCCS1(=O)=O | CCC1COCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCOCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CCS(=O)(=O)N1CC1CN | CCS(=O)(=O)N1CC1CN | true | CCC1CC1C(C)(C)CC | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
O=C1C2CC(C2)OS1(=O)=O | O=C1C2CC(C2)OS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=C1C2CC(C2)OS1(=O)=O | 162.166 | 31.5238 | -0.3484 | 4 | 0 | 16 | 60.44 |
ON(C=C)C(=S)NC1CC1 | C=CN(O)C(=S)NC1CC1 | false | CCC(C)C(C)CC1CC1 | C1CC1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
NNS(=O)(=O)C1CC(O)C1 | NNS(=O)(=O)C1CC(O)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 166.202 | 35.2717 | -1.6972 | 4 | 3 | 20 | 92.42 |
CS(=O)(=O)C1(CC=O)CC1 | CS(=O)(=O)C1(CC=O)CC1 | true | CCCC1(C(C)(C)C)CC1 | C1CC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
NC1=CSC=C1C(O)C#N | N#CC(O)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.194 | 39.3042 | 0.88728 | 4 | 2 | 16 | 70.04 |
CC1COC1S(=O)(=O)C=O | CC1COC1S(=O)(=O)C=O | true | CCC(C)(C)C1CCC1C | C1COC1 | 164.182 | 34.5743 | -0.4162 | 4 | 0 | 18 | 60.44 |
OC1=C2N3CC3CC2=CS1 | Oc1scc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1scc2c1CC1CN21 | 153.206 | 40.8218 | 1.1984 | 3 | 1 | 17 | 23.24 |
CC12CC1C=NNC(=S)N2 | CC12CC1C=NNC(=S)N2 | true | CC1CCCC2CC2(C)C1 | S=C1NN=CC2CC2N1 | 155.226 | 43.8734 | 0.2285 | 2 | 2 | 19 | 36.42 |
OC1C2OC1C1=C2SC=N1 | OC1C2OC1c1scnc12 | false | CC1C2CC1C1CCCC21 | c1nc2c(s1)C1CC2O1 | 155.178 | 34.6878 | 0.63 | 4 | 1 | 15 | 42.35 |
C1CCC(C1)C1=NN=NS1 | C1CCC(c2nnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1CCC(c2nnns2)C1 | 155.226 | 38.913 | 1.5907 | 4 | 0 | 19 | 38.67 |
CC1(C)OC2=C(O1)C=CS2 | CC1(C)Oc2ccsc2O1 | false | CC1(C)CC2CCCC2C1 | c1cc2c(s1)OCO2 | 156.206 | 39.654 | 2.2554 | 3 | 0 | 18 | 18.46 |
C=C1CCC2=CSN=C2C1 | C=C1CCc2csnc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2csnc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
NC1=CC=C(S1)C=CC#C | C#CC=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 149.218 | 46.5984 | 1.9767 | 2 | 1 | 17 | 26.02 |
CON(C=N)C1=CC=CS1 | CON(C=N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 42.5907 | 1.72297 | 3 | 1 | 18 | 36.32 |
CCC1=C(N=NS1)C(C)O | CCc1snnc1C(C)O | false | CCC1CCCC1C(C)C | c1csnn1 | 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
NC1=CC2=C(SC=C2)N=N1 | Nc1cc2ccsc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2ccsc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CCCNC1=NC(O)=CS1 | CCCNc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 42.5595 | 1.6706 | 4 | 2 | 20 | 45.15 |
CCN1CC(C)S(=O)(=O)N1 | CCN1CC(C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
O=C1SNN=C1C1CCN1 | O=c1s[nH]nc1C1CCN1 | false | CC1CCCC1C1CCC1 | O=c1s[nH]nc1C1CCN1 | 157.198 | 38.0954 | -0.1342 | 4 | 2 | 17 | 57.78 |
CC=C1C(C)=CNS1(=O)=O | CC=C1C(C)=CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
O=C1CC2(CO2)S(=O)(=O)C1 | O=C1CC2(CO2)S(=O)(=O)C1 | true | CC1CC(C)(C)C2(CC2)C1 | O=C1CC2(CO2)S(=O)(=O)C1 | 162.166 | 32.0938 | -0.8995 | 4 | 0 | 16 | 63.74 |
CC(=C)CCC1=NC=CS1 | C=C(C)CCc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
COC1=C2C(C)CC2=NS1 | COc1snc2c1C(C)C2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CC2 | 155.222 | 40.785 | 1.8113 | 3 | 0 | 19 | 22.12 |
CC=CS(=O)(=O)NCC=O | CC=CS(=O)(=O)NCC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NC1C=CCC2=C1SC=C2 | NC1C=CCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=CCc2sccc2C1 | 151.234 | 44.0914 | 1.8602 | 2 | 1 | 19 | 26.02 |
CCC=CN1N=CSC1=N | CCC=Cn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CC(=C)OC1=CC(N)=CS1 | C=C(C)Oc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.1734 | 2.2427 | 3 | 1 | 19 | 35.25 |
CN(CC#CCO)C(N)=S | CN(CC#CCO)C(N)=S | true | CCCCCC(C)C(C)C | 158.226 | 44.2772 | -0.8425 | 2 | 2 | 20 | 49.49 | |
C1CN2CC3=C(N=CS3)C12 | c1nc2c(s1)CN1CCC21 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)CN1CCC21 | 152.222 | 39.882 | 1.4035 | 3 | 0 | 18 | 16.13 |
CC1C2N1NS(=O)(=O)C2=C | C=C1C2C(C)N2NS1(=O)=O | false | CC1C2CC(C)(C)C(C)C12 | C=C1C2CN2NS1(=O)=O | 160.198 | 36.2845 | -0.5792 | 3 | 1 | 18 | 49.18 |
CC(O)C1=C(N)NC(=N)S1 | CC(O)c1sc(=N)[nH]c1N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 159.214 | 39.5706 | 0.19117 | 4 | 4 | 19 | 85.89 |
CC=CCS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)CC=CC | false | CCCCC(C)(C)C(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CN1C=C(Cl)C(N)=C1CO | Cn1cc(Cl)c(N)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.7582 | 0.753 | 3 | 2 | 19 | 51.18 |
CCC1C(CS1(=O)=O)C#N | CCC1C(C#N)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
CCCCS(=O)(=O)C(C)C | CCCCS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 164.27 | 43.8308 | 1.6097 | 2 | 0 | 26 | 34.14 | |
CC1C(N)C1C1=NC=NS1 | CC1C(N)C1c1ncns1 | false | CC1C(C)C1C1CCCC1 | c1nsc(C2CC2)n1 | 155.226 | 39.7894 | 0.5987 | 4 | 1 | 19 | 51.8 |
C=C1OCC(=N)NS1(=O)=O | C=C1OCC(=N)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1OCC(=N)NS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
C=C1CC=CNS(=O)(=O)C1 | C=C1CC=CNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=CNS(=O)(=O)C1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CNC1=NSC2=C1OC=C2 | CNc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
C=C1OC=NC2=CSC=C12 | C=C1OC=Nc2cscc21 | false | CC1CCCC2CCCC12 | C=C1OC=Nc2cscc21 | 151.19 | 42.59 | 2.4088 | 3 | 0 | 15 | 21.59 |
O=C1CNC2=C(N1)SC=C2 | O=C1CNc2ccsc2N1 | false | CC1CCC2CCCC2C1 | O=C1CNc2ccsc2N1 | 154.194 | 41.4384 | 1.1121 | 3 | 2 | 16 | 41.13 |
CC1OCC=C1S(C)(=O)=O | CC1OCC=C1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC1=CN(CCN)C(=O)S1 | Cc1cn(CCN)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 42.3704 | 0.17692 | 4 | 1 | 20 | 48.02 |
NC(=S)N1C=NC=C1C=C | C=Cc1cncn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 153.21 | 44.5014 | 0.6178 | 3 | 1 | 17 | 43.84 |
NCC1OC1C1=CSC=C1 | NCC1OC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)cs1 | 155.222 | 40.9874 | 1.1467 | 3 | 1 | 19 | 38.55 |
ClC1=CC(=N)OC(C=C)=C1 | C=Cc1cc(Cl)cc(=N)o1 | false | CCC1CC(C)CC(C)C1 | N=c1cccco1 | 155.584 | 39.6637 | 2.05547 | 2 | 1 | 16 | 36.99 |
NC1=C(C=CS1)N=CNO | Nc1sccc1N=CNO | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.8056 | 0.9689 | 4 | 3 | 17 | 70.64 |
CC(C)=CC1=CC(Cl)=CS1 | CC(C)=Cc1cc(Cl)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
OCC1NCC(=C)S1(=O)=O | C=C1CNC(CO)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CNCS1(=O)=O | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CC1(C)NCC1S(N)(=O)=O | CC1(C)NCC1S(N)(=O)=O | true | CC(C)(C)C1CCC1(C)C | C1CNC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CCC1=C(Cl)C(CN)=CN1 | CCc1[nH]cc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 158.632 | 43.0721 | 1.6892 | 1 | 2 | 21 | 41.81 |
CC1=C2OCCOC2=NS1 | Cc1snc2c1OCCO2 | false | CC1CCC2CCCCC12 | c1snc2c1OCCO2 | 157.194 | 37.841 | 1.22272 | 4 | 0 | 17 | 31.35 |
NCCC1=C(SN=C1)C=C | C=Cc1sncc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 44.9634 | 1.2873 | 3 | 1 | 20 | 38.91 |
N=C1SNC2=C1C(=O)CC2 | N=c1s[nH]c2c1C(=O)CC2 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2c1C(=O)CC2 | 154.194 | 37.1759 | 0.68457 | 3 | 2 | 16 | 56.71 |
NCC1(O)CN(C1)C(N)=S | NCC1(O)CN(C(N)=S)C1 | false | CCC1(C)CC(C(C)C)C1 | C1CNC1 | 161.23 | 42.3626 | -1.7646 | 3 | 3 | 21 | 75.51 |
NS(=O)(=O)NC1=NCCC1 | NS(=O)(=O)NC1=NCCC1 | true | CC(C)(C)CC1CCCC1 | C1=NCCC1 | 163.202 | 37.7789 | -1.0282 | 3 | 2 | 19 | 84.55 |
NC1C2NC2C2=C1SC=N2 | NC1c2scnc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)CC1NC21 | 153.21 | 38.7071 | 0.1694 | 4 | 2 | 17 | 60.85 |
CCCC1=NSC(O)=C1Cl | CCCc1nsc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 177.656 | 42.7838 | 2.4546 | 3 | 1 | 18 | 33.12 |
CC1C2CCCNC(=S)N12 | CC1C2CCCNC(=S)N12 | true | CC1CCCCC2C(C)C12 | S=C1NCCCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CC(C)(C#N)C1=NSC=N1 | CC(C)(C#N)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 153.21 | 38.548 | 1.33928 | 4 | 0 | 17 | 49.57 |
NN1C(=S)NC2(CC2)C1=O | NN1C(=O)C2(CC2)NC1=S | false | CC1CC2(CC2)C(C)C1C | O=C1NC(=S)NC12CC2 | 157.198 | 38.7321 | -0.8906 | 3 | 2 | 17 | 58.36 |
CC#CC1=CSC=C1CN | CC#Cc1cscc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 44.7624 | 1.5782 | 2 | 1 | 19 | 26.02 |
COC(CC#C)S(N)(=O)=O | C#CCC(OC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
O=C1NC(=CS1)C1CCN1 | O=c1[nH]c(C2CCN2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCN2)cs1 | 156.21 | 40.3004 | 0.4708 | 3 | 2 | 18 | 44.89 |
CC1CC1NS(=O)(=O)NN | CC1CC1NS(=O)(=O)NN | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.218 | 36.9476 | -1.3075 | 3 | 3 | 21 | 84.22 |
CS(=O)(=O)C(CO)=CCO | CS(=O)(=O)C(=CCO)CO | false | CCCC(CC)C(C)(C)C | 166.198 | 37.0984 | -1.1005 | 4 | 2 | 20 | 74.6 | |
NC1=C(Cl)C2=C(N1)C=NS2 | Nc1[nH]c2cnsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sncc2[nH]1 | 173.628 | 43.3931 | 1.86 | 3 | 2 | 14 | 54.7 |
C=NNC1=NSC(=C1)C#N | C=NNc1cc(C#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.182 | 40.0007 | 1.04228 | 5 | 1 | 14 | 61.07 |
ClC1=CC=C(Cl)C(=O)N=C1 | O=c1ncc(Cl)ccc1Cl | false | CC1CCC(C)C(C)CC1 | O=c1cccccn1 | 176.002 | 40.527 | 1.7486 | 2 | 0 | 13 | 29.96 |
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