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)(N)C1=CNSC1=O | CC(C)(N)c1c[nH]sc1=O | false | CC1CCCC1C(C)(C)C | O=c1cc[nH]s1 | 158.226 | 42.1531 | 0.6302 | 3 | 2 | 20 | 58.88 |
CC12CN1S(=O)(=O)C(O)C2 | CC12CC(O)S(=O)(=O)N1C2 | false | CC1CC2(C)CC2C1(C)C | O=S1(=O)CCC2CN21 | 163.198 | 34.6546 | -0.8874 | 3 | 1 | 19 | 57.38 |
CC1OCC1CS(N)(=O)=O | CC1OCC1CS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1COC1 | 165.214 | 36.8782 | -0.6902 | 3 | 1 | 21 | 69.39 |
CC#CCC1=C(N)SC=N1 | CC#CCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
CCC(C)=CC1=CC=CS1 | CCC(C)=Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.262 | 48.261 | 3.5614 | 1 | 0 | 22 | 0 |
CC1=CN=C2OCC2=C1Cl | Cc1cnc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CO2 | 155.584 | 38.316 | 1.93582 | 2 | 0 | 16 | 22.12 |
ClC1=CNC(=O)N=C1C#C | C#Cc1nc(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 154.556 | 37.8027 | 0.4046 | 2 | 1 | 13 | 45.75 |
ClC1=C(Cl)C=NC(=N)N=C1 | N=c1ncc(Cl)c(Cl)cn1 | false | CC1CCC(C)C(C)CC1 | N=c1nccccn1 | 176.006 | 37.9067 | 1.26287 | 3 | 1 | 13 | 49.63 |
NCC1NC1C1=CSC=C1 | NCC1NC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 154.238 | 43.0381 | 0.7197 | 3 | 2 | 20 | 47.96 |
CN1C=NC(C=C)S1(=O)=O | C=CC1N=CN(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 160.198 | 39.1598 | -0.198 | 3 | 0 | 18 | 49.74 |
NC1=C2C(CO)OC2=CS1 | Nc1scc2c1C(CO)O2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 157.194 | 39.1862 | 0.7561 | 4 | 2 | 17 | 55.48 |
OCC1=CCC(O)S1(=O)=O | O=S1(=O)C(CO)=CCC1O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 164.182 | 34.7124 | -1.0005 | 4 | 2 | 18 | 74.6 |
CC12CC1CNNC(=S)N2 | CC12CC1CNNC(=S)N2 | true | CC1CCCC2CC2(C)C1 | S=C1NNCC2CC2N1 | 157.242 | 43.3841 | -0.2527 | 2 | 3 | 21 | 36.09 |
N#CC1=C(SC=N1)N1CC1 | N#Cc1ncsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 151.194 | 39.042 | 0.83478 | 4 | 0 | 15 | 39.69 |
CN(C1CC1)C(=S)N1CC1 | CN(C(=S)N1CC1)C1CC1 | false | CC(C1CC1)C(C)C1CC1 | S=C(NC1CC1)N1CC1 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.25 |
CC1(C)CN(C=N)S1(=O)=O | CC1(C)CN(C=N)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.4885 | 0.01747 | 3 | 1 | 20 | 61.23 |
CNC1C(C)=CNS1(=O)=O | CNC1C(C)=CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CC=CC1=CN(N)C(=O)S1 | CC=Cc1cn(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 156.21 | 43.4374 | 0.6567 | 4 | 1 | 18 | 48.02 |
NC(=S)N1N=CC(=C)C1=C | C=c1cnn(C(N)=S)c1=C | false | CC(C)C1CCC(C)C1C | C=c1cn[nH]c1=C | 153.21 | 44.7044 | -1.2046 | 3 | 1 | 17 | 43.84 |
OCCC1COCS1(=O)=O | O=S1(=O)COCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
CNN=CN1SC(=O)C=C1 | CNN=Cn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.5287 | -0.0794 | 5 | 1 | 17 | 46.39 |
CC1CS(=O)(=O)ON=CN1 | CC1CS(=O)(=O)ON=CN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCNC=NO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
COC1=CC=C(S1)C=NN | COc1ccc(C=NN)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 42.6524 | 1.0493 | 4 | 1 | 18 | 47.61 |
CC1=CC(=NS1)C(=O)C#N | Cc1cc(C(=O)C#N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 152.178 | 36.7945 | 1.1578 | 4 | 0 | 14 | 53.75 |
CNCC1=C(C)NC(=O)S1 | CNCc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 158.226 | 42.4404 | 0.46422 | 3 | 2 | 20 | 44.89 |
CC(C)S(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)C(C)C | false | CCCCC(C)(C)C(C)C | 156.206 | 40.6648 | 0.4037 | 2 | 0 | 18 | 34.14 | |
C=C1NS(=O)(=O)C(C=O)=C1 | C=C1C=C(C=O)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
O=C1C=CCCOS1(=O)=O | O=C1C=CCCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1C=CCCOS1(=O)=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC1=CC2=C(O)C(Cl)=C1O2 | Cc1cc2oc1c(Cl)c2O | false | CC1CC2CC1C(C)C2C | c1cc2ccc1o2 | 156.568 | 38.8118 | 2.53802 | 2 | 1 | 15 | 33.37 |
OS(=O)(=O)CCC=NN=C | C=NN=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 39.0736 | -0.0493 | 4 | 1 | 18 | 79.09 | |
CC1CS(=O)(=O)C2CC12O | CC1CS(=O)(=O)C2CC12O | true | CC1CC(C)(C)C2CC12C | O=S1(=O)CCC2CC21 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
N=C1NS(=O)(=O)C2CCN12 | N=C1NS(=O)(=O)C2CCN12 | true | CC1CC(C)(C)C2CCC12 | N=C1NS(=O)(=O)C2CCN12 | 161.186 | 34.8932 | -1.11403 | 3 | 2 | 17 | 73.26 |
OC1C2NC(=S)N(C=C)C12 | C=CN1C(=S)NC2C(O)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 156.21 | 41.3525 | -0.5683 | 2 | 2 | 18 | 35.5 |
NC1CC(N)C2=C1SC=N2 | NC1CC(N)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1nc2c(s1)CCC2 | 155.226 | 40.5878 | 0.5464 | 4 | 2 | 19 | 64.93 |
NS(=O)(=O)C1C=CCC1=O | NS(=O)(=O)C1C=CCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CC=CC1 | 161.182 | 35.6592 | -0.8275 | 3 | 1 | 17 | 77.23 |
CC#CC1=NSC(C)=C1C | CC#Cc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 151.234 | 44.14 | 2.13134 | 2 | 0 | 19 | 12.89 |
OCCCC1=CSC=C1Cl | OCCCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 176.668 | 44.7358 | 2.3264 | 2 | 1 | 19 | 20.23 |
NCCOC1=CNC=C1Cl | NCCOc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 160.604 | 40.3521 | 1.0056 | 2 | 2 | 19 | 51.04 |
ClC1=C(ON=C1C#C)C=C | C#Cc1noc(C=C)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 153.568 | 39.539 | 1.9523 | 2 | 0 | 14 | 26.03 |
CC=CC1=C(Cl)C(C)=CN1 | CC=Cc1[nH]cc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 45.2477 | 3.00962 | 0 | 1 | 20 | 15.79 |
CC1=CCN(N=C1)C(N)=S | CC1=CCN(C(N)=S)N=C1 | false | CC1CCC(C(C)C)CC1 | C1=CCNN=C1 | 155.226 | 45.7404 | 0.4777 | 2 | 1 | 19 | 41.62 |
CC(=C)OC1=C(N)SC=N1 | C=C(C)Oc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CC(CO)=CCS(N)(=O)=O | CC(=CCS(N)(=O)=O)CO | false | CCC(C)CCC(C)(C)C | 165.214 | 38.817 | -0.7865 | 3 | 2 | 21 | 80.39 | |
CON=C1NC=C(S1)C#C | C#Cc1c[nH]c(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 154.194 | 39.1767 | 0.5196 | 3 | 1 | 16 | 37.38 |
CC1(CC1S(N)(=O)=O)C#C | C#CC1(C)CC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 159.21 | 38.4522 | -0.3133 | 2 | 1 | 19 | 60.16 |
CC1N(O)S(=O)(=O)C1(C)C | CC1N(O)S(=O)(=O)C1(C)C | true | CC1C(C)C(C)(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.0863 | 0.1881 | 3 | 1 | 21 | 57.61 |
O=S1(=O)C2CNCC1C=C2 | O=S1(=O)C2C=CC1CNC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CC1CNC2 | 159.21 | 38.5055 | -0.6886 | 3 | 1 | 19 | 46.17 |
CC1CC(CS(O)(=O)=O)N1 | CC1CC(CS(=O)(=O)O)N1 | false | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
OC1=C(Cl)C2=C(S1)C=CN2 | Oc1sc2cc[nH]c2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 173.624 | 42.8505 | 2.5884 | 2 | 2 | 14 | 36.02 |
CC1=CS(=O)(=O)NNCC1 | CC1=CS(=O)(=O)NNCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCNN1 | 162.214 | 38.4322 | -0.2821 | 3 | 2 | 20 | 58.2 |
O=S1(=O)C2C=CC1C1NC21 | O=S1(=O)C2C=CC1C1NC12 | false | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2C=CC1C1NC12 | 157.194 | 36.3475 | -0.9378 | 3 | 1 | 17 | 56.08 |
C1NC2C1CC1=CSN=C21 | c1snc2c1CC1CNC21 | false | C1CC2CC3CCC3C2C1 | c1snc2c1CC1CNC21 | 152.222 | 40.0517 | 0.9597 | 3 | 1 | 18 | 24.92 |
CN=C1N=NC=CC=C1Cl | CN=c1nncccc1Cl | false | CCC1CCCCCC1C | N=c1ccccnn1 | 155.588 | 38.529 | 0.6605 | 3 | 0 | 16 | 38.14 |
CC1=CC(NN)=C(S1)C=N | Cc1cc(NN)c(C=N)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 155.226 | 44.7518 | 1.33979 | 4 | 3 | 19 | 61.9 |
NC1=CS(=O)(=O)OCCC1 | NC1=CS(=O)(=O)OCCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCO1 | 163.198 | 36.3762 | -0.0733 | 4 | 1 | 19 | 69.39 |
CC1=CC(=O)N(CC=O)S1 | Cc1cc(=O)n(CC=O)s1 | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 157.194 | 39.38 | 0.41712 | 4 | 0 | 17 | 39.07 |
CN1N=C(SC1=N)C(C)=C | C=C(C)c1nn(C)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ncs1 | 155.226 | 41.6477 | 0.99417 | 4 | 1 | 19 | 41.67 |
ClC1=CN(C=NC=O)N=C1 | O=CN=Cn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 157.56 | 37.191 | 0.5693 | 3 | 0 | 14 | 47.25 |
O=S1(=O)C2CC1COCC2 | O=S1(=O)C2CCOCC1C2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CCOCC1C2 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CC1C=C(NS1(=O)=O)C=O | CC1C=C(C=O)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CC1COS(=O)(=O)NC1=C | C=C1NS(=O)(=O)OCC1C | false | CC1CCC(C)(C)CC1C | C=C1CCOS(=O)(=O)N1 | 163.198 | 36.3115 | 0.0008 | 3 | 1 | 19 | 55.4 |
O=S1(=O)CCCC=C1C#C | C#CC1=CCCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 156.206 | 39.9368 | 0.7121 | 2 | 0 | 18 | 34.14 |
ClC1=CC(=CC(Cl)=C1)C#N | N#Cc1cc(Cl)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 172.014 | 41.177 | 2.86508 | 1 | 0 | 13 | 23.79 |
CC1N(N)C(=S)N(C)C1=O | CC1C(=O)N(C)C(=S)N1N | false | CC1C(C)C(C)C(C)C1C | O=C1CNC(=S)N1 | 159.214 | 40.8564 | -0.6925 | 3 | 1 | 19 | 49.57 |
CNC(C)C1=CSN=C1C | CNC(C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
COCC1=CC=NS1(=O)=O | COCC1=CC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=N1 | 161.182 | 37.3708 | -0.0691 | 3 | 0 | 17 | 55.73 |
CC(=C)CC1=CSC=C1C | C=C(C)Cc1cscc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
CN=C1SNC(C#N)=C1N | CN=c1s[nH]c(C#N)c1N | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 154.198 | 39.2841 | 0.06058 | 4 | 2 | 16 | 77.96 |
CC(C=O)C1=NC(=N)NS1 | CC(C=O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 36.7984 | 0.25307 | 4 | 2 | 17 | 69.6 |
OC1=C2CC3NC3C2=CS1 | Oc1scc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1scc2c1CC1NC21 | 153.206 | 39.3525 | 1.0227 | 3 | 2 | 17 | 42.17 |
NC1CNC(=S)N(C1)C=O | NC1CNC(=S)N(C=O)C1 | false | CCC1CC(C)CCC1C | S=C1NCCCN1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
C1CC2=CSC=C2C2OC12 | c1scc2c1CCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1scc2c1CCC1OC21 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 12.53 |
CC1=CCC(=N)N1C(N)=S | CC1=CCC(=N)N1C(N)=S | true | CC(C)C1C(C)CCC1C | N=C1CC=CN1 | 155.226 | 44.7251 | 0.81677 | 2 | 2 | 19 | 53.11 |
CCC(=C)CC1=NSC=C1 | C=C(CC)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
C=C1OC(=O)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C(=O)O1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)C(=O)O1 | 160.15 | 33.6808 | 0.5788 | 4 | 0 | 14 | 60.44 |
CC=C(C)C1CNS1(=O)=O | CC=C(C)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
ClC1=CON=C1C(=C)C#N | C=C(C#N)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 154.556 | 36.16 | 1.86478 | 3 | 0 | 13 | 49.82 |
CC=CC1=C(Cl)C(O)=CO1 | CC=Cc1occ(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.584 | 40.0908 | 2.6717 | 2 | 1 | 17 | 33.37 |
NC1=C(C=CC=C)C=CS1 | C=CC=Cc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
C=C(NC=N)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)NC=N | false | CCCC(C)C(C)(C)CC | 158.182 | 38.8122 | -0.34023 | 3 | 2 | 16 | 70.02 | |
CC1=NC=C(CN2CC2)S1 | Cc1ncc(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1ncc(CN2CC2)s1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
COC1=C(C=CS1)C1CN1 | COc1sccc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 155.222 | 41.6147 | 1.401 | 3 | 1 | 19 | 31.17 |
CNN(C=NC)S(C)(=O)=O | CN=CN(NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 | |
NCC1=C(N)C(O)=C(N)S1 | NCc1sc(N)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.214 | 42.7 | 0.0768 | 5 | 4 | 19 | 98.29 |
CC#CC(=C)CNC(N)=S | C=C(C#CC)CNC(N)=S | false | CCCC(C)CCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
NCC1CS(=O)(=O)NC1=O | NCC1CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)N1 | 164.186 | 34.4739 | -1.9791 | 4 | 2 | 18 | 89.26 |
CCC1CC1C1=NC=NS1 | CCC1CC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CC2)n1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
C=CNC(=S)N1CC1C=C | C=CNC(=S)N1CC1C=C | true | CCCC(C)C1CC1CC | C1CN1 | 154.238 | 46.6217 | 0.8746 | 1 | 1 | 20 | 15.04 |
O=C1NC2=C(CC3CN23)S1 | O=c1[nH]c2c(s1)CC1CN21 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)CC1CN21 | 154.194 | 39.7777 | 0.1811 | 3 | 1 | 16 | 35.87 |
CC1CC(N1)C1=CC=NS1 | CC1CC(c2ccns2)N1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCN2)sn1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 24.92 |
CC(O)C=CS(=O)(=O)CO | CC(O)C=CS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 166.198 | 36.8264 | -0.7545 | 4 | 2 | 20 | 74.6 | |
COCC(C)C1=CC=CS1 | COCC(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.61 | 2.498 | 2 | 0 | 22 | 9.23 |
CC(CN)C1=C(Cl)C=CS1 | CC(CN)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 175.684 | 46.7984 | 2.4637 | 2 | 1 | 20 | 26.02 |
CC1C2CN2S(=O)(=O)C1O | CC1C2CN2S(=O)(=O)C1O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CN21 | 163.198 | 34.5846 | -1.0315 | 3 | 1 | 19 | 57.38 |
[O-][N+](=O)C1=CN=CC=C1Cl | O=[N+]([O-])c1cnccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 158.544 | 35.9014 | 1.6432 | 3 | 0 | 13 | 56.03 |
CC(C)=C(C)C1=CSC=C1 | CC(C)=C(C)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.262 | 48.261 | 3.5614 | 1 | 0 | 22 | 0 |
CCC1=C(C)N=C(OC)S1 | CCc1sc(OC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
CC1=C2CS(=O)(=O)N2N=C1 | Cc1cnn2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2ccnn21 | 158.182 | 34.9858 | -0.11698 | 4 | 0 | 16 | 51.96 |
CC1=C(C)N2N=CN=C2S1 | Cc1sc2ncnn2c1C | false | CC1CC2CCCC2C1C | c1nc2sccn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
NCC#CC1=CSC(=O)N1 | NCC#Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 40.8721 | -0.2534 | 3 | 2 | 16 | 58.88 |
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