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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)NC(=S)NNC1=O | CC1(C)NC(=S)NNC1=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CNC(=S)NN1 | 159.214 | 41.0911 | -0.7261 | 2 | 3 | 19 | 53.16 |
CN1N(C)C(O)=C(Cl)C1=N | Cn1c(O)c(Cl)c(=N)n1C | false | CC1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.9135 | 0.20207 | 4 | 2 | 18 | 53.94 |
CC=NN(C)C(=S)NC=O | CC=NN(C)C(=S)NC=O | true | CCCC(C)C(C)CCC | 159.214 | 43.7267 | -0.0452 | 3 | 1 | 19 | 44.7 | |
NC1=CC2=C(O1)N=C(N)S2 | Nc1cc2sc(N)nc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2scnc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CC(OCS(N)(=O)=O)C#C | C#CC(C)OCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
NC1=C(NS(=O)(=O)C1)C=O | NC1=C(C=O)NS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 162.17 | 34.1999 | -1.7114 | 4 | 2 | 16 | 89.26 |
CC=C(C=O)S(=O)(=O)C#N | CC=C(C=O)S(=O)(=O)C#N | true | CCC(CC)C(C)(C)CC | 159.166 | 34.3538 | -0.01502 | 4 | 0 | 15 | 75 | |
CCC(O)S(=O)(=O)C(N)=N | CCC(O)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 166.202 | 37.1317 | -0.97693 | 4 | 3 | 20 | 104.24 | |
CCC1CC2NC2S1(=O)=O | CCC1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 56.08 |
NN=C1C=CSN1OC=C | C=COn1sccc1=NN | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 157.198 | 38.8364 | -0.1039 | 5 | 1 | 17 | 52.54 |
COC1=CC(Cl)=C(O1)C#C | C#Cc1oc(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.568 | 38.205 | 1.9229 | 2 | 0 | 15 | 22.37 |
CC(=C)C1=NSC=C1C#N | C=C(C)c1nscc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
C=NNS(=O)(=O)CC1CC1 | C=NNS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 162.214 | 39.1955 | -0.0686 | 3 | 1 | 20 | 58.53 |
NC1=C(Cl)C=C2CC=CN12 | Nc1c(Cl)cc2n1C=CC2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 154.6 | 42.8884 | 1.7505 | 2 | 1 | 17 | 30.95 |
CC1CC(O)(C#N)S1(=O)=O | CC1CC(O)(C#N)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 161.182 | 33.5616 | -0.59442 | 4 | 1 | 17 | 78.16 |
NC1=C(SN=C1C#C)C#N | C#Cc1nsc(C#N)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 149.178 | 39.1764 | 0.57828 | 4 | 1 | 13 | 62.7 |
NN1SC(=O)C(C=C)=C1N | C=Cc1c(N)n(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 157.198 | 43.2328 | -0.1512 | 5 | 2 | 17 | 74.04 |
CC=CCC1=C(C)SN=N1 | CC=CCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
NC1=CC2=C(C=CS2)N1O | Nc1cc2sccc2n1O | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
CON1C(=S)NC(C)C1=N | CON1C(=N)C(C)NC1=S | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 159.214 | 41.7704 | 0.10367 | 3 | 2 | 19 | 48.35 |
CN(NC(C)(C)C)C(N)=S | CN(NC(C)(C)C)C(N)=S | true | CC(C)C(C)CC(C)(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
N=C1CCC2=C(N1)SC=C2 | N=C1CCc2ccsc2N1 | false | CC1CCC2CCCC2C1 | N=C1CCc2ccsc2N1 | 152.222 | 43.9894 | 2.08347 | 2 | 2 | 18 | 35.88 |
CC1=C2OC(=O)SC2=CN1 | Cc1[nH]cc2sc(=O)oc12 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c[nH]cc2s1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
CNCC1=C(N)SC=C1Cl | CNCc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 176.672 | 46.5051 | 1.7031 | 3 | 2 | 19 | 38.05 |
CC1=CC(=C)C=NS1(=O)=O | C=C1C=NS(=O)(=O)C(C)=C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)N=C1 | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
O=C1SN=C2C=CC=CN12 | O=c1snc2ccccn12 | false | CC1CCC2CCCCC12 | O=c1snc2ccccn12 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CC=COC1=C(O)SN=C1 | CC=COc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 39.2208 | 1.7611 | 4 | 1 | 17 | 42.35 |
C=CC1=NN=C2SC=CN12 | C=Cc1nnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
O=S1(=O)CC2(C1)NCC=C2 | O=S1(=O)CC2(C=CCN2)C1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(C=CCN2)C1 | 159.21 | 38.5275 | -0.687 | 3 | 1 | 19 | 46.17 |
CCN1SC(C=C1C)=NO | CCn1sc(=NO)cc1C | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 158.226 | 40.0695 | 1.16782 | 4 | 1 | 20 | 37.52 |
CN1CC(CO)S(=O)(=O)N1 | CN1CC(CO)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CC1NC(CS1(=O)=O)C=O | CC1NC(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 63.24 |
CCNS(=O)(=O)C(C)(C)C | CCNS(=O)(=O)C(C)(C)C | true | CCCC(C)(C)C(C)(C)C | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 | |
CCCS(=O)(=O)C(C)CO | CCCS(=O)(=O)C(C)CO | true | CCCC(C)(C)C(C)CC | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
NC12CC(C1)C1=C2C=NS1 | NC12CC(C1)c1sncc12 | false | CC12CC(C1)C1CCCC12 | c1nsc2c1C1CC2C1 | 152.222 | 39.9544 | 1.1881 | 3 | 1 | 18 | 38.91 |
OS(=O)(=O)CC(C=C)C#C | C#CC(C=C)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 160.194 | 38.9356 | 0.3096 | 2 | 1 | 18 | 54.37 | |
CC1OC2C1CCS2(=O)=O | CC1OC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2COC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
NCCCNC(=S)NC=C | C=CNC(=S)NCCCN | false | CCCCCC(C)CCC | 159.258 | 47.6048 | -0.0572 | 2 | 3 | 23 | 50.08 | |
NC1CCC2=C1C(O)=CS2 | NC1CCc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)CCC2 | 155.222 | 41.2332 | 1.3997 | 3 | 2 | 19 | 46.25 |
CCC1=C2C(=O)CC2=CS1 | CCc1scc2c1C(=O)C2 | false | CCC1CCC2CC(C)C12 | O=C1Cc2cscc21 | 152.218 | 41.7315 | 2.0493 | 2 | 0 | 18 | 17.07 |
CC#CCS(=O)(=O)N(C)C | CC#CCS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 161.226 | 40.9238 | -0.0989 | 2 | 0 | 21 | 37.38 | |
N#CC1=CC2=CSN=C2N1 | N#Cc1cc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
NC1CNC2=C1C=C(N)S2 | Nc1cc2c(s1)NCC2N | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)NCC2 | 155.226 | 44.1495 | 0.7556 | 4 | 3 | 19 | 64.07 |
CC12CC(C1)CNS2(=O)=O | CC12CC(CNS1(=O)=O)C2 | false | CC1(C)CCC2CC1(C)C2 | O=S1(=O)NCC2CC1C2 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CS(=O)(=O)C#CC#CCO | CS(=O)(=O)C#CC#CCO | true | CCCCCCC(C)(C)C | 158.178 | 37.4816 | -1.0124 | 3 | 1 | 16 | 54.37 | |
CS(=O)(=O)C1CCC=CC1 | CS(=O)(=O)C1CC=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC12COC(CS1(=O)=O)O2 | CC12COC(CS1(=O)=O)O2 | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2OCC1O2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CNC1=C2CNC2=C(C)S1 | CNc1sc(C)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 154.238 | 45.9294 | 2.02372 | 3 | 2 | 20 | 24.06 |
CC(=O)S(=O)(=O)OCC#C | C#CCOS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 162.166 | 34.3858 | -0.4875 | 4 | 0 | 16 | 60.44 | |
CC12CC(N1)C1=C2SC=N1 | CC12CC(N1)c1ncsc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CC2N1 | 152.222 | 39.9597 | 1.4063 | 3 | 1 | 18 | 24.92 |
CNC1=C(C)C(Cl)=C(C)N1 | CNc1[nH]c(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.8234 | 2.32664 | 1 | 2 | 21 | 27.82 |
CC(C)(N)C1COS1(=O)=O | CC(C)(N)C1COS1(=O)=O | true | CC(C)(C)C1CCC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CN(C1CC1)C1=NN=CS1 | CN(c1nncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nnc(NC2CC2)s1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
CC1=NN=CCNS1(=O)=O | CC1=NN=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NN=CCN1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
C=CC1CS(=O)(=O)NC=N1 | C=CC1CS(=O)(=O)NC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 160.198 | 39.3995 | -0.4977 | 3 | 1 | 18 | 58.53 |
CN=C(C)N(N)S(C)(=O)=O | CN=C(C)N(N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 | |
CC1=C(SN=C1)C#CCN | Cc1cnsc1C#CCN | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
CC1=CCC2NS(=O)(=O)C12 | CC1=CCC2NS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)NC2CC=CC21 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
CC1=C(CC#C)OC=C1Cl | C#CCc1occ(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccoc1 | 154.596 | 40.992 | 2.41712 | 1 | 0 | 17 | 13.14 |
COC1=C(CC=O)C=NS1 | COc1sncc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.434 | 0.8931 | 4 | 0 | 17 | 39.19 |
OCC#CC1=CNSC1=N | N=c1s[nH]cc1C#CCO | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 154.194 | 38.4882 | -0.10053 | 3 | 3 | 16 | 59.87 |
CC12NC1C=NNS2(=O)=O | CC12NC1C=NNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NN=CC2NC21 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 80.47 |
CN1CC2=CSN=C2C=N1 | CN1Cc2csnc2C=N1 | false | CC1CCC2CCCC2C1 | C1=NNCc2csnc21 | 153.21 | 41.175 | 0.9224 | 4 | 0 | 17 | 28.49 |
CC1=C(N)C(Cl)=CN1N=C | C=Nn1cc(Cl)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 43.5384 | 1.49582 | 3 | 1 | 18 | 43.31 |
CS(=O)(=O)C1=NC(=N)C=N1 | CS(=O)(=O)C1=NC(=N)C=N1 | true | CC1CCC(C(C)(C)C)C1 | N=C1C=NC=N1 | 159.17 | 38.4975 | -0.55133 | 4 | 1 | 15 | 82.71 |
CONS(=O)(=O)C1NC1C | CONS(=O)(=O)C1NC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 166.202 | 35.4502 | -1.215 | 4 | 2 | 20 | 77.34 |
CCC1=C(Cl)C=NOC1=N | CCc1c(Cl)cnoc1=N | false | CCC1C(C)CCCC1C | N=c1cccno1 | 158.588 | 36.7457 | 1.36987 | 3 | 1 | 17 | 49.88 |
O=S1(=O)CCC2=C1N=NO2 | O=S1(=O)CCc2onnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2onnc21 | 160.154 | 30.0548 | -0.6006 | 5 | 0 | 14 | 73.06 |
ON=C1C=C(Cl)C=CN=N1 | ON=c1cc(Cl)ccnn1 | false | CCC1CCCCC(C)C1 | N=c1ccccnn1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
NC1=C(OCC=O)SC=C1 | Nc1ccsc1OCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 40.2904 | 0.908 | 4 | 1 | 17 | 52.32 |
CNN=CCC1=NSC=C1 | CNN=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.3697 | 0.8908 | 4 | 1 | 19 | 37.28 |
NC1(CCC1)C1=CC=NS1 | NC1(c2ccns2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CCC2)sn1 | 154.238 | 41.8304 | 1.481 | 3 | 1 | 20 | 38.91 |
NC1(CCC1)C1=CSC=N1 | NC1(c2cscn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)cs1 | 154.238 | 41.8304 | 1.481 | 3 | 1 | 20 | 38.91 |
NC1C(=C)CCNS1(=O)=O | C=C1CCNS(=O)(=O)C1N | false | CC1CCCC(C)(C)C1C | C=C1CCNS(=O)(=O)C1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
N=C1NS(=O)(=O)C2CC1O2 | N=C1NS(=O)(=O)C2CC1O2 | true | CC1CC(C)(C)C2CC1C2 | N=C1NS(=O)(=O)C2CC1O2 | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 79.25 |
CC#CC1=NC=C(S1)C#C | C#Cc1cnc(C#CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 147.202 | 42.601 | 1.4958 | 2 | 0 | 15 | 12.89 |
CC(=NN)C1=C(C)C=CS1 | CC(=NN)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 45.4544 | 1.73922 | 3 | 1 | 20 | 38.38 |
CCS(=O)(=O)CC1(C)CO1 | CCS(=O)(=O)CC1(C)CO1 | true | CCC(C)(C)CC1(C)CC1 | C1CO1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 46.67 |
CC1C(N)C11CNC(=S)N1 | CC1C(N)C12CNC(=S)N2 | false | CC1CCC2(C1)C(C)C2C | S=C1NCC2(CC2)N1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 50.08 |
ClC1=CNC(=O)C2=C1CC2 | O=c1[nH]cc(Cl)c2c1CC2 | false | CC1CCC(C)C2CCC12 | O=c1[nH]ccc2c1CC2 | 155.584 | 39.4807 | 1.1269 | 1 | 1 | 16 | 32.86 |
O1C=NN=CC2=C1C=NS2 | C1=NN=Cc2sncc2O1 | false | C1CCC2CCCC2CC1 | C1=NN=Cc2sncc2O1 | 153.166 | 38.828 | 0.8977 | 5 | 0 | 13 | 46.84 |
CC(C)S(=O)(=O)N(C)C=N | CC(C)S(=O)(=O)N(C)C=N | true | CCC(C)C(C)(C)C(C)C | 164.23 | 40.6025 | 0.26347 | 3 | 1 | 22 | 61.23 | |
CC(C)C#CC1=CSN=N1 | CC(C)C#Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 152.222 | 41.625 | 1.5456 | 3 | 0 | 18 | 25.78 |
NCCC1=CC(Cl)=CC=N1 | NCCc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 156.616 | 42.0054 | 1.2362 | 2 | 1 | 19 | 38.91 |
CC1CNC2=C1N=C(C)S2 | Cc1nc2c(s1)NCC2C | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 154.238 | 43.7557 | 1.98052 | 3 | 1 | 20 | 24.92 |
OC1CCNC(=S)NN=C1 | OC1C=NNC(=S)NCC1 | false | CC1CCCC(C)CCC1 | S=C1NCCCC=NN1 | 159.214 | 42.8522 | -0.7991 | 3 | 3 | 19 | 56.65 |
CC1=C(O)C(Cl)=C(O1)C=C | C=Cc1oc(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 158.584 | 40.2108 | 2.59002 | 2 | 1 | 17 | 33.37 |
NC(=S)N(O)C1CC=CC1 | NC(=S)N(O)C1CC=CC1 | true | CC(C)C(C)C1CCCC1 | C1=CCCC1 | 158.226 | 42.5729 | 0.6398 | 2 | 2 | 20 | 49.49 |
CC(C)C1=C(C=C)C=NS1 | C=Cc1cnsc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
CC1=CN=C(S1)C1(C)CO1 | Cc1cnc(C2(C)CO2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CO2)n1 | 155.222 | 40.155 | 1.69692 | 3 | 0 | 19 | 25.42 |
NCC1CC2=C(C1)C=NS2 | NCC1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 154.238 | 42.0664 | 0.8166 | 3 | 1 | 20 | 38.91 |
CC12NC(=S)NC1=NC=C2 | CC12C=CN=C1NC(=S)N2 | false | CC1CC2CCCC2(C)C1 | S=C1NC2=NC=CC2N1 | 153.21 | 43.8494 | 0.1486 | 2 | 2 | 17 | 36.42 |
CS(=O)(=O)N(CC=O)C=N | CS(=O)(=O)N(C=N)CC=O | false | CCCC(CC)C(C)(C)C | 164.186 | 36.3975 | -0.94603 | 4 | 1 | 18 | 78.3 | |
N=C1CS(=O)(=O)CC=NN1 | N=C1CS(=O)(=O)CC=NN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)CC=NN1 | 161.186 | 38.0082 | -1.03253 | 4 | 2 | 17 | 82.38 |
OCCCNC1=CC=CS1 | OCCCNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 44.5115 | 1.5424 | 3 | 2 | 21 | 32.26 |
CC1=C(SC=C1)C(=C)CO | C=C(CO)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
NCC1=C(C=C)C(Cl)=CO1 | C=Cc1c(Cl)coc1CN | false | CCC1CCC(C)C1CC | c1ccoc1 | 157.6 | 41.7004 | 2.0347 | 2 | 1 | 18 | 39.16 |
CC(C#C)S(=O)(=O)N(C)N | C#CC(C)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 162.214 | 39.1652 | -0.8566 | 3 | 1 | 20 | 63.4 | |
CNC1=CC(O)=C(S1)C#N | CNc1cc(O)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
ClC1=CC=CN=C1OC=C | C=COc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.584 | 40.072 | 2.2573 | 2 | 0 | 16 | 22.12 |
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