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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
S=C1NC2(CC2)CC2CN12 | S=C1NC2(CC2)CC2CN12 | true | CC1CC2(CC2)CC2CC12 | S=C1NC2(CC2)CC2CN12 | 154.238 | 42.8097 | 0.4814 | 1 | 1 | 20 | 15.04 |
CC#CC1=C(N)C(=N)SN1 | CC#Cc1[nH]sc(=N)c1N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 153.21 | 41.4888 | 0.50927 | 3 | 3 | 17 | 65.66 |
CN(N)S(=O)(=O)C1COC1 | CN(N)S(=O)(=O)C1COC1 | true | CC(C)C(C)(C)C1CCC1 | C1COC1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
CN(C)C1=CSC(O)=C1N | CN(C)c1csc(O)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.226 | 44.7232 | 1.1019 | 4 | 2 | 20 | 49.49 |
CCS(=O)(=O)N=CN1CC1 | CCS(=O)(=O)N=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 162.214 | 39.5258 | -0.32 | 2 | 0 | 20 | 49.51 |
O=S1(=O)CC(C=C1)C1CC1 | O=S1(=O)C=CC(C2CC2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(C2CC2)C1 | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
O=S1(=O)N2CC2CC2CN12 | O=S1(=O)N2CC2CC2CN21 | false | CC1(C)C2CC2CC2CC21 | O=S1(=O)N2CC2CC2CN21 | 160.198 | 34.5248 | -0.9967 | 2 | 0 | 18 | 40.16 |
CC1(CCCN1)S(O)(=O)=O | CC1(S(=O)(=O)O)CCCN1 | false | CC(C)(C)C1(C)CCCC1 | C1CCNC1 | 165.214 | 37.1903 | -0.0262 | 3 | 2 | 21 | 66.4 |
CC1=CC(Cl)=C(C=N1)C#C | C#Cc1cnc(C)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CN(C)C1=C(Cl)C=C(O)N1 | CN(C)c1[nH]c(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.604 | 41.7945 | 1.4397 | 2 | 2 | 19 | 39.26 |
CC1=NN=C(NCC#C)S1 | C#CCNc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 153.21 | 41.9687 | 0.89162 | 4 | 1 | 17 | 37.81 |
NC1=CC(CC2CC2)=CS1 | Nc1cc(CC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CC2)cs1 | 153.25 | 45.1594 | 2.2828 | 2 | 1 | 21 | 26.02 |
CC(=O)C1=CNNC(=S)N1 | CC(=O)C1=CNNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NC=CNN1 | 157.198 | 40.7691 | -0.6009 | 3 | 3 | 17 | 53.16 |
NN1C(=N)SC=C1CC#C | C#CCc1csc(=N)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 153.21 | 40.8511 | -0.08143 | 4 | 2 | 17 | 54.8 |
CN=C(C)N1SC=NC1=O | CN=C(C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 157.198 | 40.805 | 0.2011 | 5 | 0 | 17 | 47.25 |
CC=CC(=C)S(=O)(=O)NN | C=C(C=CC)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 162.214 | 40.1969 | -0.1307 | 3 | 2 | 20 | 72.19 |
|
CC(C)(C=C)S(=O)(=O)CO | C=CC(C)(C)S(=O)(=O)CO | false | CCC(C)(C)C(C)(C)CC | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 |
|
CC1=CS(=O)(=O)C(=C)CC1 | C=C1CCC(C)=CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CCC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CC1NS(=O)(=O)C=C1C=O | CC1NS(=O)(=O)C=C1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CN1C(C=CS1(=O)=O)=NN | CN1C(=NN)C=CS1(=O)=O | false | CCC1CCC(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CC(=O)C=C(C)NC(N)=S | CC(=O)C=C(C)NC(N)=S | true | CC(C)CC(C)CC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 |
|
NS(=O)(=O)CC1=NOC=C1 | NS(=O)(=O)Cc1ccon1 | false | CC(C)(C)CC1CCCC1 | c1cnoc1 | 162.17 | 33.3142 | -0.5369 | 4 | 1 | 16 | 86.19 |
NNS(=O)(=O)C1CCCN1 | NNS(=O)(=O)C1CCCN1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 165.218 | 37.2676 | -1.511 | 4 | 3 | 21 | 84.22 |
CC1(CC#N)OCS1(=O)=O | CC1(CC#N)OCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)COC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
CC1=CC(Cl)=CN1C=NN | Cc1cc(Cl)cn1C=NN | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.604 | 42.2564 | 1.20002 | 3 | 1 | 18 | 43.31 |
CN1CC2=CSC(C)=C2C1 | Cc1scc2c1CN(C)C2 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CNC2 | 153.25 | 44.227 | 2.00192 | 2 | 0 | 21 | 3.24 |
O=S1(=O)CC=CC11CNC1 | O=S1(=O)CC=CC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CC=CC12CNC2 | 159.21 | 38.5275 | -0.687 | 3 | 1 | 19 | 46.17 |
NC1=C2C3CN(C3)C2=NS1 | Nc1snc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1snc2c1C1CN2C1 | 153.21 | 41.4804 | 0.6425 | 4 | 1 | 17 | 42.15 |
O=CC=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=CC=O | false | CCCCCC(C)(C)CC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 |
|
CC1CC2=C(N1)SNC2=O | CC1Cc2c(s[nH]c2=O)N1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2c1CCN2 | 156.21 | 41.7284 | 0.7929 | 3 | 2 | 18 | 44.89 |
CC1CC(=O)N(N1)C(N)=S | CC1CC(=O)N(C(N)=S)N1 | false | CC1CC(C)C(C(C)C)C1 | O=C1CCNN1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
CC1CCNC(=S)N(C)N1 | CC1CCNC(=S)N(C)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CN=CNC=CS(C)(=O)=O | CN=CNC=CS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 41.5355 | -0.2501 | 3 | 1 | 20 | 58.53 |
|
CCCOC=CS(O)(=O)=O | CCCOC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 |
|
CCOCC1OCS1(=O)=O | CCOCC1OCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
OCCC=CC1=NSC=N1 | OCCC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CN1CC(OS1(=O)=O)C#C | C#CC1CN(C)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCO1 | 161.182 | 35.2558 | -0.805 | 3 | 0 | 17 | 46.61 |
NC1=C2NCCC2=C(O)S1 | Nc1sc(O)c2c1NCC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCN2 | 156.21 | 42.5899 | 1.0039 | 4 | 3 | 18 | 58.28 |
CCC1C(N)CN1C(N)=S | CCC1C(N)CN1C(N)=S | true | CCC1C(C)CC1C(C)C | C1CNC1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.28 |
NN1CC(C#C)N(O)C1=S | C#CC1CN(N)C(=S)N1O | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 157.198 | 39.7379 | -0.8464 | 3 | 2 | 17 | 52.73 |
ClC1=C(OC(=O)C=C1)C#C | C#Cc1oc(=O)ccc1Cl | false | CCC1CC(C)CCC1C | O=c1cccco1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
O=S1(=O)OC2=CN=CC=C12 | O=S1(=O)Oc2cnccc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Oc2cnccc21 | 157.15 | 32.0508 | 0.1627 | 4 | 0 | 13 | 56.26 |
CC1(NCC=C1)S(C)(=O)=O | CC1(S(C)(=O)=O)C=CCN1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
O=S1(=O)COC2=CCNN12 | O=S1(=O)COC2=CCNN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2=CCNN21 | 162.17 | 32.7965 | -1.0345 | 4 | 1 | 16 | 58.64 |
CN=C(N)C1CS(=O)(=O)O1 | CN=C(N)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.186 | 36.2062 | -1.298 | 4 | 1 | 18 | 81.75 |
C=CC1=C2CCNC2=CS1 | C=Cc1scc2c1CCN2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
CC1(C=NOS1(=O)=O)C#C | C#CC1(C)C=NOS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NO1 | 159.166 | 35.7348 | -0.2759 | 4 | 0 | 15 | 55.73 |
ClC1=CC=CN2N=CN=C12 | Clc1cccn2ncnc12 | false | CC1CCCC2CCCC12 | c1ccn2ncnc2c1 | 153.572 | 37.997 | 1.3827 | 3 | 0 | 14 | 30.19 |
CC1=C(O)C(C=NN)=NS1 | Cc1snc(C=NN)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.2972 | 0.44972 | 5 | 2 | 17 | 71.5 |
CC1(CCS(N)(=O)=O)CN1 | CC1(CCS(N)(=O)=O)CN1 | true | CC(C)(C)CCC1(C)CC1 | C1CN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 82.1 |
ClC1=CSC(CCC=C)=C1 | C=CCCc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 172.68 | 47.847 | 3.5201 | 1 | 0 | 19 | 0 |
O=CC1=CNCS(=O)(=O)C1 | O=CC1=CNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CNC1 | 161.182 | 35.9365 | -0.9553 | 4 | 1 | 17 | 63.24 |
CC1(CN)CC2=NSC=C12 | CC1(CN)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 154.238 | 42.2244 | 0.9156 | 3 | 1 | 20 | 38.91 |
OC1=CC2=C(S1)C1CC1O2 | Oc1cc2c(s1)C1CC1O2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1CC1O2 | 154.19 | 37.7578 | 1.702 | 3 | 1 | 16 | 29.46 |
S=C1NCC=CCCNN1 | S=C1NCC=CCCNN1 | true | CC1CCCCCCCC1 | S=C1NCC=CCCNN1 | 157.242 | 45.4961 | -0.085 | 2 | 3 | 21 | 36.09 |
NC(=S)N(CCCO)N=C | C=NN(CCCO)C(N)=S | false | CCCCC(CC)C(C)C | 161.23 | 44.7432 | -0.47 | 3 | 2 | 21 | 61.85 |
|
CN1SC(=O)C2=C1COC2 | Cn1sc(=O)c2c1COC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1COC2 | 157.194 | 38.053 | 0.477 | 4 | 0 | 17 | 31.23 |
CC1CC(C)=NNC(=S)N1 | CC1=NNC(=S)NC(C)C1 | false | CC1CCC(C)CC(C)C1 | S=C1NCCC=NN1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
C1CC11C=CC2=CSN=C12 | C1=CC2(CC2)c2nscc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CC2)c2nscc21 | 149.218 | 42.06 | 2.2015 | 2 | 0 | 17 | 12.89 |
CN1CCC1(C)S(O)(=O)=O | CN1CCC1(C)S(=O)(=O)O | false | CC1CCC1(C)C(C)(C)C | C1CNC1 | 165.214 | 37.2006 | -0.0741 | 3 | 1 | 21 | 57.61 |
CCC#CS(=O)(=O)N(C)O | CCC#CS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 163.198 | 36.5363 | 0.0081 | 3 | 1 | 19 | 57.61 |
|
CC1(CN)CC1S(N)(=O)=O | CC1(CN)CC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
CC(O)C1CC1S(N)(=O)=O | CC(O)C1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 165.214 | 36.683 | -0.9558 | 3 | 2 | 21 | 80.39 |
CCNCC=CS(O)(=O)=O | CCNCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 165.214 | 39.2323 | -0.0026 | 3 | 2 | 21 | 66.4 |
|
OC12CC(C1)C1=CSC=C21 | OC12CC(C1)c1cscc12 | false | CC12CC(C1)C1CCCC12 | c1scc2c1C1CC2C1 | 152.218 | 40.1908 | 1.8267 | 2 | 1 | 18 | 20.23 |
CC(C#C)C1=CNC(=O)S1 | C#CC(C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.1877 | 1.1731 | 2 | 1 | 17 | 32.86 |
CC(C)(N)C1=CC(Cl)=CN1 | CC(C)(N)c1cc(Cl)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 158.632 | 43.0161 | 1.8619 | 1 | 2 | 21 | 41.81 |
N1C=CC=C1C1=CC=NS1 | c1c[nH]c(-c2ccns2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ccns2)c1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
OC1C(=C)C=NNS1(=O)=O | C=C1C=NNS(=O)(=O)C1O | false | CC1CCCC(C)(C)C1C | C=C1C=NNS(=O)(=O)C1 | 162.17 | 35.6943 | -1.2202 | 4 | 2 | 16 | 78.76 |
ON1C=CC2=C1SC=C2Cl | On1ccc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 173.624 | 42.0095 | 2.5935 | 3 | 1 | 14 | 25.16 |
CC1N=C2SC=CN2C1=O | CC1N=C2SC=CN2C1=O | true | CC1CC2CCCC2C1C | O=C1CN=C2SC=CN12 | 154.194 | 40.474 | 0.7911 | 3 | 0 | 16 | 32.67 |
CC1CC1C1=CN=C(C)S1 | Cc1ncc(C2CC2C)s1 | false | CC1CCC(C2CC2C)C1 | c1ncc(C2CC2)s1 | 153.25 | 43.373 | 2.57492 | 2 | 0 | 21 | 12.89 |
N=CN1C=CS(=O)(=O)C1=N | N=CN1C=CS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NC=CS1(=O)=O | 159.17 | 36.4092 | -0.27016 | 4 | 2 | 15 | 85.08 |
CC1=C(CC(N)=O)SN=N1 | Cc1nnsc1CC(N)=O | false | CC(C)CC1CCCC1C | c1csnn1 | 157.198 | 37.5444 | -0.12568 | 4 | 1 | 17 | 68.87 |
CC1=C(Cl)C2=C(N1)SC=N2 | Cc1[nH]c2scnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 172.64 | 43.7177 | 2.58622 | 2 | 1 | 15 | 28.68 |
CC(N)CN1CCS1(=O)=O | CC(N)CN1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
CC1=CSC2=C1C=C(N)O2 | Cc1csc2oc(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
O=S1(=O)NCC2=NOC=C12 | O=S1(=O)NCc2nocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2nocc21 | 160.154 | 30.5285 | -0.5335 | 4 | 1 | 14 | 72.2 |
CC1=CC2=C(S1)N(O)C=N2 | Cc1cc2ncn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
NN1C(=S)NC2CC12C#C | C#CC12CC1NC(=S)N2N | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 153.21 | 41.7291 | -0.8055 | 2 | 2 | 17 | 41.29 |
CC1=NC(C)=C(S1)C(N)=N | Cc1nc(C)c(C(=N)N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 155.226 | 42.6041 | 1.04401 | 3 | 2 | 19 | 62.76 |
N=CN1C=C2SC=CC2=C1 | N=Cn1cc2ccsc2c1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]cc2s1 | 150.206 | 43.9967 | 2.15797 | 3 | 1 | 16 | 28.78 |
CCCS(=O)(=O)OCC#C | C#CCOS(=O)(=O)CCC | false | CCCCC(C)(C)CCC | 162.21 | 38.8628 | 0.376 | 3 | 0 | 20 | 43.37 |
|
O=CCNC(=S)NN1CC1 | O=CCNC(=S)NN1CC1 | true | CCCCC(C)CC1CC1 | C1CN1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.14 |
OCC(=C)CS(=O)(=O)C=O | C=C(CO)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 164.182 | 36.7631 | -0.8601 | 4 | 1 | 18 | 71.44 |
|
CC1=C(N)C=C(Cl)C=C1Cl | Cc1c(N)cc(Cl)cc1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CC1CC(CN1)NC(N)=S | CC1CC(NC(N)=S)CN1 | false | CC(C)CC1CCC(C)C1 | C1CCNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC#CC1CC=CS1(=O)=O | CC#CC1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.9148 | 0.7105 | 2 | 0 | 18 | 34.14 |
CCC1CC1CS(C)(=O)=O | CCC1CC1CS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CC1=C(C)OS(=O)(=O)OC1 | CC1=C(C)OS(=O)(=O)OC1 | true | CC1CCC(C)(C)CC1C | O=S1(=O)OC=CCO1 | 164.182 | 34.3308 | 0.5719 | 4 | 0 | 18 | 52.6 |
CC(N)C1=CC(CN)=NS1 | CC(N)c1cc(CN)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.242 | 42.6078 | 0.6215 | 4 | 2 | 21 | 64.93 |
CCC1=C(C)N=C(NC)S1 | CCc1sc(NC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.254 | 45.7757 | 2.05562 | 3 | 1 | 22 | 24.92 |
CC1CC2=C(N1)C(Cl)=CN2 | CC1Cc2[nH]cc(Cl)c2N1 | false | CC1CC2CCC(C)C2C1 | c1cc2c([nH]1)CCN2 | 156.616 | 42.5914 | 2.0246 | 1 | 2 | 19 | 27.82 |
CNC1=CC(Cl)=CC(=O)N1 | CNc1cc(Cl)cc(=O)[nH]1 | false | CCC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 158.588 | 41.6194 | 1.07 | 2 | 2 | 17 | 44.89 |
CNC1=C(N)C(Cl)=C(O)N1 | CNc1[nH]c(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 41.4266 | 0.9976 | 3 | 4 | 18 | 74.07 |
CC1=CNN2C=CC(Cl)=C12 | Cc1c[nH]n2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 154.6 | 41.4947 | 2.22922 | 1 | 1 | 17 | 20.2 |
CN1CC(=C)C(N)S1(=O)=O | C=C1CN(C)S(=O)(=O)C1N | false | CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)C1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.4 |
OC1=C(SC=C1)C#CC=O | O=CC#Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.174 | 38.9258 | 1.0041 | 3 | 1 | 14 | 37.3 |
CC1C(O)C2=C(Cl)C=NN12 | CC1C(O)c2c(Cl)cnn21 | false | CC1CCC2C(C)C(C)C12 | c1cc2n(n1)CC2 | 158.588 | 36.9078 | 1.1445 | 3 | 1 | 17 | 38.05 |
NCC1=C(N)C=CC=C1Cl | NCc1c(N)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 156.616 | 43.7558 | 1.3809 | 2 | 2 | 19 | 52.04 |
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