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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1=NSC(OC)=N1 | CNCc1nsc(OC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 39.2247 | 0.2661 | 5 | 1 | 19 | 47.04 |
CC(C)(O)C1=CSC(O)=C1 | CC(C)(O)c1csc(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 158.222 | 41.2286 | 1.6811 | 3 | 2 | 20 | 40.46 |
CCCNN=C1NC=CS1 | CCCNN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 157.242 | 42.5264 | 0.8915 | 3 | 2 | 21 | 40.18 |
CS(=O)(=O)C1C=CC(N)=N1 | CS(=O)(=O)C1C=CC(N)=N1 | true | CC1CCC(C(C)(C)C)C1 | C1=CCN=C1 | 160.198 | 39.3942 | -0.7159 | 4 | 1 | 18 | 72.52 |
CC(=C)C(=O)C1=CSC=C1 | C=C(C)C(=O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.218 | 43.4635 | 2.5069 | 2 | 0 | 18 | 17.07 |
C(NC1=NSC=N1)C1CC1 | c1nc(NCC2CC2)ns1 | false | C1CCC(CCC2CC2)C1 | c1nc(NCC2CC2)ns1 | 155.226 | 41.1227 | 1.36 | 4 | 1 | 19 | 37.81 |
COC1=CSC(=N1)N1CC1 | COc1csc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.13 |
CN=C1CS(=O)(=O)CON1 | CN=C1CS(=O)(=O)CON1 | true | CCC1CCCC(C)(C)C1 | N=C1CS(=O)(=O)CON1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
ClC1=C(NC2CC2)NC=C1 | Clc1cc[nH]c1NC1CC1 | false | CC1CCCC1CC1CC1 | c1c[nH]c(NC2CC2)c1 | 156.616 | 42.4474 | 2.2424 | 1 | 2 | 19 | 27.82 |
NC12CNS(=O)(=O)C1C2O | NC12CNS(=O)(=O)C1C2O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)NCC2CC21 | 164.186 | 33.6357 | -2.64 | 4 | 3 | 18 | 92.42 |
CC(C)(OC=C)S(C)(=O)=O | C=COC(C)(C)S(C)(=O)=O | false | CCCC(C)(C)C(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
CN=CNC1=C(O)SC=N1 | CN=CNc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 41.8175 | 0.9187 | 4 | 2 | 17 | 57.51 |
CC(O)C1(C)CS(=O)(=O)C1 | CC(O)C1(C)CS(=O)(=O)C1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
CC1OC(=C)C2=NSC=C12 | C=C1OC(C)c2csnc21 | false | CC1CC(C)C2CCCC12 | C=C1OCc2csnc21 | 153.206 | 40.648 | 2.205 | 3 | 0 | 17 | 22.12 |
O=CN1CC2=CSN=C2N1 | O=CN1Cc2csnc2N1 | false | CCC1CC2CCCC2C1 | c1snc2c1CNN2 | 155.182 | 37.3437 | 0.442 | 4 | 1 | 15 | 45.23 |
OC1C2(CC2)COS1(=O)=O | O=S1(=O)OCC2(CC2)C1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)CO1 | 164.182 | 32.5456 | -0.555 | 4 | 1 | 18 | 63.6 |
CC1=NC(N)=C(NC=O)S1 | Cc1nc(N)c(NC=O)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
NC1CNC(C1)S(O)(=O)=O | NC1CNC(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 92.42 |
CN(C)C1CC2=CSC=C12 | CN(C)C1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CC2 | 153.25 | 44.451 | 1.9069 | 2 | 0 | 21 | 3.24 |
NC1=CC(=CS1)C(O)C#N | N#CC(O)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.194 | 39.3042 | 0.88728 | 4 | 2 | 16 | 70.04 |
CC1CCC(C)NC(=S)N1 | CC1CCC(C)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NCCCCN1 | 158.27 | 47.0274 | 1.0213 | 1 | 2 | 24 | 24.06 |
C=C1CNN=COS1(=O)=O | C=C1CNN=COS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CNN=COS1(=O)=O | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
C=C1OCCS(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)CCO1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CS(=O)(=O)CCO1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CCN1C=C(Cl)C(=N)N1O | CCn1cc(Cl)c(=N)n1O | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.1452 | 0.67967 | 4 | 2 | 18 | 53.94 |
CCC1CC1C1=NSC=N1 | CCC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
CCOC1=NSC=C1C#C | C#Cc1csnc1OCC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CC=C2C=CC=C12 | O=S1(=O)CC=C2C=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CC=C2C=CC=C21 | 154.19 | 39.0928 | 0.7949 | 2 | 0 | 16 | 34.14 |
CC1OC(=C)C(=O)S1(=O)=O | C=C1OC(C)S(=O)(=O)C1=O | false | CC1CC(C)C(C)(C)C1C | C=C1OCS(=O)(=O)C1=O | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
COC1=NC2=C(OC=C2)S1 | COc1nc2ccoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
C1CCC2=C(NC1)C=CS2 | c1cc2c(s1)CCCCN2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)CCCCN2 | 153.25 | 45.7467 | 2.4963 | 2 | 1 | 21 | 12.03 |
CNC1=C(CN)C=C(N)S1 | CNc1sc(N)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
NN1C=C2C(Cl)=CSC2=N1 | Nn1cc2c(Cl)csc2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2c[nH]nc2s1 | 173.628 | 42.7704 | 1.465 | 4 | 1 | 14 | 43.84 |
C1C2N1N=CC1=C2C=NS1 | C1=NN2CC2c2cnsc21 | false | C1CC2CCC3CC3C2C1 | C1=NN2CC2c2cnsc21 | 151.194 | 39.155 | 0.8473 | 4 | 0 | 15 | 28.26 |
CC=CC1NS(=O)(=O)C1N | CC=CC1NS(=O)(=O)C1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 162.214 | 38.6329 | -0.8511 | 3 | 2 | 20 | 72.19 |
CC1CCC2=C(N1)SC=C2 | CC1CCc2ccsc2N1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)NCCC2 | 153.25 | 45.7247 | 2.4947 | 2 | 1 | 21 | 12.03 |
CC1CC2CCC1S2(=O)=O | CC1CC2CCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2CCC1CC2 | 160.238 | 39.5108 | 0.972 | 2 | 0 | 22 | 34.14 |
ClC1=C(CC#C)NNC1=O | C#CCc1[nH][nH]c(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 156.572 | 38.9604 | 0.5321 | 1 | 2 | 15 | 48.65 |
C1CCC2=C(CC1)C=CS2 | c1cc2c(s1)CCCCC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)CCCCC2 | 152.262 | 45.578 | 3.017 | 1 | 0 | 22 | 0 |
OC(CC=C)C1=NSC=C1 | C=CCC(O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
OC12CC1S(=O)(=O)NC2=N | N=C1NS(=O)(=O)C2CC12O | false | CC1CC(C)(C)C2CC12C | N=C1NS(=O)(=O)C2CC12 | 162.17 | 33.137 | -1.59993 | 4 | 3 | 16 | 90.25 |
CNC(=S)N(C=C)N1CC1 | C=CN(C(=S)NC)N1CC1 | false | CCC(C)C(CC)C1CC1 | C1CN1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.28 |
CC1=NC=NC=C(Cl)C1=O | Cc1ncncc(Cl)c1=O | false | CC1CCCCC(C)C1C | O=c1ccncnc1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC1=C(C=NO)C(=N)SN1 | Cc1[nH]sc(=N)c1C=NO | false | CCCC1C(C)CCC1C | N=c1cc[nH]s1 | 157.198 | 38.6419 | 0.67219 | 4 | 3 | 17 | 72.23 |
CC#CC1=C(Cl)C(C)=CO1 | CC#Cc1occ(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 154.596 | 41.007 | 2.61282 | 1 | 0 | 17 | 13.14 |
CC(=O)C1(C)CS(=O)(=O)C1 | CC(=O)C1(C)CS(=O)(=O)C1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
ClC1=COC=C1C=CC=C | C=CC=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 154.596 | 42.949 | 3.1322 | 1 | 0 | 17 | 13.14 |
ClC1=CN(CC#C)C=C1Cl | C#CCn1cc(Cl)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 174.03 | 43.285 | 2.4281 | 1 | 0 | 15 | 4.93 |
O1C=CN=C1C1=CN=CS1 | c1coc(-c2cncs2)n1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cncs2)n1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CON1C=CC(C)NC1=S | CON1C=CC(C)NC1=S | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
NC1CS(=O)(=O)OC1C=C | C=CC1OS(=O)(=O)CC1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 163.198 | 36.8322 | -0.7717 | 4 | 1 | 19 | 69.39 |
CC(C#N)C(O)S(C)(=O)=O | CC(C#N)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 163.198 | 35.6276 | -0.49092 | 4 | 1 | 19 | 78.16 | |
NCCC#CCNC(N)=S | NCCC#CCNC(N)=S | true | CCCCCCCC(C)C | 157.242 | 46.2355 | -0.8282 | 2 | 3 | 21 | 64.07 | |
NC1=COC2=C1SC=C2O | Nc1coc2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CC1CCC1CS(C)(=O)=O | CC1CCC1CS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CC(=CCO)C1=NN=NS1 | CC(=CCO)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 157.198 | 38.4408 | 0.3287 | 5 | 1 | 17 | 58.9 |
CC1=CC2=C(ON1)C=CS2 | CC1=Cc2sccc2ON1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2ON1 | 153.206 | 41.7337 | 2.0059 | 3 | 1 | 17 | 21.26 |
ClC1=CC(=O)NC(=N)N=C1 | N=c1ncc(Cl)cc(=O)[nH]1 | false | CC1CCC(C)CC(C)C1 | N=c1ncccc(=O)[nH]1 | 157.56 | 35.7224 | -0.09723 | 3 | 2 | 14 | 69.6 |
C=CC1=C(SNC1=O)C#N | C=Cc1c(C#N)s[nH]c1=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 152.178 | 39.7457 | 0.95108 | 3 | 1 | 14 | 56.65 |
OC1=C(Cl)C(CC#C)=NS1 | C#CCc1nsc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cnsc1 | 173.624 | 41.3258 | 1.6778 | 3 | 1 | 14 | 33.12 |
CCC(=O)CC1=CC=NS1 | CCC(=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
CS(=O)(=O)N1C=CNC1=O | CS(=O)(=O)n1cc[nH]c1=O | false | CC1CCCC1C(C)(C)C | O=c1[nH]cc[nH]1 | 162.17 | 35.2945 | -1.0159 | 4 | 1 | 16 | 71.93 |
CC1=C(CO)CS(=O)(=O)N1 | CC1=C(CO)CS(=O)(=O)N1 | true | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CN1 | 163.198 | 36.7083 | -0.8143 | 3 | 2 | 19 | 66.4 |
COCC1=CSC(O)=C1N | COCc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.1092 | 1.1823 | 4 | 2 | 19 | 55.48 |
C=CC1=CSC(=C1)C1CO1 | C=Cc1csc(C2CO2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 152.218 | 43.103 | 2.4624 | 2 | 0 | 18 | 12.53 |
NC(=S)NN1CC1CCO | NC(=S)NN1CC1CCO | true | CCCC1CC1CC(C)C | C1CN1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.29 |
CC=CN(C=N)C(=S)NO | CC=CN(C=N)C(=S)NO | true | CCCC(CC)C(C)CC | 159.214 | 42.9569 | 0.69277 | 3 | 3 | 19 | 59.35 | |
CC=C(C#C)C1=CSC=C1 | C#CC(=CC)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 148.23 | 46.803 | 2.7846 | 1 | 0 | 18 | 0 |
OCC1=NC(=CS1)N1CC1 | OCc1nc(N2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)cs1 | 156.21 | 40.2498 | 0.4554 | 4 | 1 | 18 | 36.13 |
O=S1(=O)CC2=CNC=C2O1 | O=S1(=O)Cc2c[nH]cc2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2c[nH]cc2O1 | 159.166 | 34.0445 | 0.2369 | 3 | 1 | 15 | 59.16 |
CCNNS(=O)(=O)C(C)C | CCNNS(=O)(=O)C(C)C | true | CCCCC(C)(C)C(C)C | 166.246 | 40.8682 | -0.1613 | 3 | 2 | 24 | 58.2 | |
CCC(=O)S(=O)(=O)C1CN1 | CCC(=O)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.0085 | -0.7329 | 4 | 1 | 19 | 73.15 |
CC1CN1N1C=CC(Cl)=C1 | CC1CN1n1ccc(Cl)c1 | false | CC1CCC(C2CC2C)C1 | c1ccn(N2CC2)c1 | 156.616 | 41.988 | 1.4816 | 2 | 0 | 19 | 7.94 |
NC1=CSC2=C1C1CC1N2 | Nc1csc2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)NC1CC21 | 152.222 | 43.5001 | 1.6117 | 3 | 2 | 18 | 38.05 |
NC1CC1C1=CSC(=O)N1 | NC1CC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CC2)cs1 | 156.21 | 40.2731 | 0.251 | 3 | 2 | 18 | 58.88 |
CC(C=C)C1=CSNC1=O | C=CC(C)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 155.222 | 43.5517 | 1.7259 | 2 | 1 | 19 | 32.86 |
CCC1=C(Cl)C(CN)=NS1 | CCc1snc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 176.672 | 44.3934 | 1.8176 | 3 | 1 | 19 | 38.91 |
CC1CNC2=C(O)SC=C12 | CC1CNc2c1csc2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 155.222 | 42.8885 | 1.9827 | 3 | 2 | 19 | 32.26 |
C=CS(=O)(=O)C1CC1C#C | C#CC1CC1S(=O)(=O)C=C | false | CCC1CC1C(C)(C)CC | C1CC1 | 156.206 | 39.8448 | 0.5664 | 2 | 0 | 18 | 34.14 |
NC(CO)C1=C(Cl)C=NN1 | NC(CO)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 161.592 | 37.6119 | 0.0552 | 3 | 3 | 18 | 74.93 |
CNS(=O)(=O)C=CC(C)O | CNS(=O)(=O)C=CC(C)O | true | CCC(C)(C)CCC(C)C | 165.214 | 38.8003 | -0.5699 | 3 | 2 | 21 | 66.4 | |
CC1C(C=C)N(O)S1(=O)=O | C=CC1C(C)S(=O)(=O)N1O | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 163.198 | 35.9923 | -0.0359 | 3 | 1 | 19 | 57.61 |
CC=C1CNS(=O)(=O)C1O | CC=C1CNS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | C=C1CNS(=O)(=O)C1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
OC1C(=O)N2C=C(Cl)C=C12 | O=C1C(O)c2cc(Cl)cn21 | false | CC1CC2C(C)C(C)C2C1 | O=C1Cc2cccn21 | 157.556 | 35.0283 | 0.8287 | 3 | 1 | 14 | 42.23 |
CC1(C)OCC1S(O)(=O)=O | CC1(C)OCC1S(=O)(=O)O | false | CC(C)(C)C1CCC1(C)C | C1COC1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 63.6 |
C1C2CN3C=CSC3=NN12 | C1=CN2CC3CN3N=C2S1 | false | C1CC2CC3CC3CC2C1 | C1=CN2CC3CN3N=C2S1 | 153.21 | 41.366 | 0.4752 | 4 | 0 | 17 | 18.61 |
OC(CC=C)C1=NC=CS1 | C=CCC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CCN=CNNS(C)(=O)=O | CCN=CNNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 40.1482 | -0.9116 | 3 | 2 | 21 | 70.56 | |
CN=CNNCS(C)(=O)=O | CN=CNNCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 40.3982 | -1.2592 | 4 | 2 | 21 | 70.56 | |
CC1=NC=NC(=N)S1(=O)=O | CC1=NC=NC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | N=C1N=CN=CS1(=O)=O | 159.17 | 38.2475 | -0.20373 | 4 | 1 | 15 | 82.71 |
CC(C)NCC1=NSN=C1 | CC(C)NCc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 157.242 | 41.8847 | 1.0361 | 4 | 1 | 21 | 37.81 |
CCC(NC(=S)NO)C#C | C#CC(CC)NC(=S)NO | false | CCC(C)CC(CC)CC | 158.226 | 43.5679 | 0.2515 | 2 | 3 | 20 | 44.29 | |
NC(=S)N(CC=O)N1CC1 | NC(=S)N(CC=O)N1CC1 | true | CCCC(C(C)C)C1CC1 | C1CN1 | 159.214 | 41.1284 | -1.0385 | 3 | 1 | 19 | 49.34 |
CC1=CC(N)=CC(Cl)=C1O | Cc1cc(N)cc(Cl)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
O=CCNC1CS(=O)(=O)C1 | O=CCNC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
C1C2OC2CC2=C1SC=C2 | c1cc2c(s1)CC1OC1C2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)CC1OC1C2 | 152.218 | 40.388 | 1.6141 | 2 | 0 | 18 | 12.53 |
CC(=C)C1=CN(O)C(=O)S1 | C=C(C)c1cn(O)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 157.194 | 40.4715 | 1.1802 | 4 | 1 | 17 | 42.23 |
COC1=CC=C(Cl)C(N)=N1 | COc1ccc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
O=S(=O)(C#C)C1CC=NN1 | C#CS(=O)(=O)C1CC=NN1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 158.182 | 37.7855 | -0.7029 | 4 | 1 | 16 | 58.53 |
CC1CCNCS(=O)(=O)N1 | CC1CCNCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNCCCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
CC1CCN(C=N1)C(N)=S | CC1CCN(C(N)=S)C=N1 | false | CC1CCC(C(C)C)CC1 | C1=NCCCN1 | 157.242 | 46.0624 | 0.3525 | 2 | 1 | 21 | 41.62 |
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