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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=C1NC(=S)N2CCC=C12 | N=C1NC(=S)N2CCC=C12 | true | CC1CC(C)C2CCCC12 | N=C1NC(=S)N2CCC=C12 | 153.21 | 42.8664 | 0.44137 | 2 | 2 | 17 | 39.12 |
CC1=CCC(C1)NC(N)=S | CC1=CCC(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCCC1 | 156.254 | 46.7001 | 0.9283 | 1 | 2 | 22 | 38.05 |
CC(=C)C1=C(C)SN=C1N | C=C(C)c1c(N)nsc1C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
CCC=CC1=CC(=N)SN1 | CCC=Cc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC1CC(C)(C)S(=O)(=O)C1 | CC1CC(C)(C)S(=O)(=O)C1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
O=C1C2NC1C1=C2SN=N1 | O=C1C2NC1c1snnc12 | false | CC1C2CC1C1CCCC21 | O=C1C2NC1c1snnc12 | 153.166 | 33.5337 | -0.1938 | 5 | 1 | 13 | 54.88 |
OC1CC1N1CS(=O)(=O)C1 | O=S1(=O)CN(C2CC2O)C1 | false | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CN(C2CC2)C1 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.61 |
CCC(C)C1=NC(N)=NS1 | CCC(C)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.242 | 43.0274 | 1.6338 | 4 | 1 | 21 | 51.8 |
C=C1CCN2C(=O)SN=C12 | C=C1CCn2c1nsc2=O | false | CC1CCC2C(C)CCC12 | C=C1CCn2c1nsc2=O | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
NC1=CC(Cl)=C(NC=N)S1 | N=CNc1sc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 175.644 | 46.1478 | 2.00267 | 3 | 3 | 16 | 61.9 |
CNCC1=NSC(C=C)=C1 | C=Cc1cc(CNC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
OC1=CSC(=C1)C#CC=C | C=CC#Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.202 | 43.0588 | 1.9912 | 2 | 1 | 16 | 20.23 |
CNC(=S)N1C=CC(O)=C1 | CNC(=S)n1ccc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 156.21 | 43.1525 | 0.5461 | 3 | 2 | 18 | 37.19 |
CC1(CNC(=S)NC1)C=C | C=CC1(C)CNC(=S)NC1 | false | CCC1(C)CCC(C)CC1 | S=C1NCCCN1 | 156.254 | 46.9074 | 0.6564 | 1 | 2 | 22 | 24.06 |
CS(=O)(=O)NC(=N)C=CN | CS(=O)(=O)NC(=N)C=CN | true | CCCC(C)CC(C)(C)C | 163.202 | 39.0336 | -1.01473 | 4 | 3 | 19 | 96.04 | |
CC1=C(SC(=O)N1)C(N)=N | Cc1[nH]c(=O)sc1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.198 | 40.6928 | 0.02889 | 3 | 3 | 17 | 82.73 |
CS(=O)(=O)CC(=CN)C#N | CS(=O)(=O)CC(C#N)=CN | false | CCC(CC)CC(C)(C)C | 160.198 | 37.5942 | -0.60282 | 4 | 1 | 18 | 83.95 | |
CC(CC#N)C1=CSC=C1 | CC(CC#N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 151.234 | 42.964 | 2.76528 | 2 | 0 | 19 | 23.79 |
CC(=O)C1CC1S(C)(=O)=O | CC(=O)C1CC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
CC1C2CN(C)C1S2(=O)=O | CC1C2CN(C)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.2898 | -0.309 | 3 | 0 | 21 | 37.38 |
CN1SC(=O)C2=C1NCC2 | Cn1sc(=O)c2c1NCC2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1CCN2 | 156.21 | 41.7537 | 0.4148 | 4 | 1 | 18 | 34.03 |
COCC#CC1=CN=NS1 | COCC#Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.663 | 0.536 | 4 | 0 | 16 | 35.01 |
CC1=C2C(=O)C(O)C2=NS1 | Cc1snc2c1C(=O)C2O | false | CC1CCC2C(C)C(C)C12 | O=C1Cc2nscc21 | 155.178 | 36.1413 | 0.68122 | 4 | 1 | 15 | 50.19 |
ClC1=C(NN=NC1=O)C#C | C#Cc1[nH]nnc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cc[nH]nn1 | 155.544 | 35.5977 | -0.2004 | 3 | 1 | 12 | 58.64 |
CC1COC2=CSN=C2O1 | CC1COc2csnc2O1 | false | CC1CCC2CCCC2C1 | c1snc2c1OCCO2 | 157.194 | 37.699 | 1.3028 | 4 | 0 | 17 | 31.35 |
O=C1NCC1C1=CC=NS1 | O=C1NCC1c1ccns1 | false | CC1CCC1C1CCCC1 | O=C1NCC1c1ccns1 | 154.194 | 37.8647 | 0.3565 | 3 | 1 | 16 | 41.99 |
NC1CCS(=O)(=O)NC1=N | N=C1NS(=O)(=O)CCC1N | false | CC1CCC(C)(C)CC1C | N=C1CCCS(=O)(=O)N1 | 163.202 | 37.2416 | -1.38593 | 4 | 3 | 19 | 96.04 |
C=CN=CNC1=CN=CS1 | C=CN=CNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 44.4257 | 1.7268 | 3 | 1 | 17 | 37.28 |
CC=C1NC(=S)N(C)C1C | CC=C1NC(=S)N(C)C1C | true | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
NS(=O)(=O)C1CNCCN1 | NS(=O)(=O)C1CNCCN1 | true | CC(C)(C)C1CCCCC1 | C1CNCCN1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 84.22 |
CNS(=O)(=O)CCC(C)=O | CNS(=O)(=O)CCC(C)=O | true | CCC(C)(C)CCC(C)C | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 | |
C=C1CCC2(CO2)S1(=O)=O | C=C1CCC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1CCC2(CO2)S1(=O)=O | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 46.67 |
CN1C=CC2NC2S1(=O)=O | CN1C=CC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NC=CC2NC21 | 160.198 | 36.5345 | -0.9268 | 3 | 1 | 18 | 59.32 |
C=CC1=C(SC=N1)C1CN1 | C=Cc1ncsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CN2)s1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CCC1ONC(=S)NC=C1 | CCC1C=CNC(=S)NO1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCON1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
CC(CN)C(C)NC(N)=S | CC(CN)C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.274 | 47.6015 | -0.1971 | 2 | 3 | 25 | 64.07 | |
ONC=CC1=CC(Cl)=CO1 | ONC=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 159.572 | 37.6742 | 1.8825 | 3 | 2 | 16 | 45.4 |
CC(C)=CC(O)S(N)(=O)=O | CC(C)=CC(O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
CC1CCC2=C1SC(N)=N2 | CC1CCc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCC2 | 154.238 | 43.2624 | 1.775 | 3 | 1 | 20 | 38.91 |
CN1C=CC=C1S(N)(=O)=O | Cn1cccc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 160.198 | 36.7862 | -0.3275 | 3 | 1 | 18 | 65.09 |
CCS(=O)(=O)NN=C(C)C | CCS(=O)(=O)NN=C(C)C | true | CCC(C)(C)CCC(C)C | 164.23 | 41.3795 | 0.3215 | 3 | 1 | 22 | 58.53 | |
CC1OCC2=C1C(N)=CS2 | CC1OCc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)COC2 | 155.222 | 41.9354 | 1.9215 | 3 | 1 | 19 | 35.25 |
NCC1NCC1S(O)(=O)=O | NCC1NCC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 166.202 | 36.1817 | -1.8267 | 4 | 3 | 20 | 92.42 |
NN1C=C(Cl)C(Cl)=CC1=N | N=c1cc(Cl)c(Cl)cn1N | false | CC1CC(C)C(C)CC1C | N=c1cccc[nH]1 | 178.022 | 40.4571 | 0.98817 | 3 | 2 | 15 | 54.8 |
CC(=O)CC1=CNSC1=O | CC(=O)Cc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
CC1NC1C1=CSC(C)=C1 | Cc1cc(C2NC2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)cs1 | 153.25 | 44.3947 | 2.08932 | 2 | 1 | 21 | 21.94 |
CCN(C)CC1=NC=NS1 | CCN(C)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.242 | 41.917 | 0.9898 | 4 | 0 | 21 | 29.02 |
CN1C=C(CC#C)SC1=O | C#CCc1cn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.097 | 0.6225 | 3 | 0 | 17 | 22 |
NS(=O)(=O)C1=CNCC1O | NS(=O)(=O)C1=CNCC1O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 164.186 | 35.1997 | -1.9196 | 4 | 3 | 18 | 92.42 |
O=CNC(=S)NN=CC#C | C#CC=NNC(=S)NC=O | false | CCCCCC(C)CCC | 155.182 | 42.2584 | -0.7741 | 3 | 2 | 15 | 53.49 | |
CS(=O)(=O)C(O)C(=C)C#C | C#CC(=C)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CN1OC(CN)CNC1=S | CN1OC(CN)CNC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
OCC1=C(O)N=C(S1)C=C | C=Cc1nc(O)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
NC(N)=C(C#C)S(N)(=O)=O | C#CC(=C(N)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 161.186 | 37.341 | -2.0054 | 4 | 3 | 17 | 112.2 | |
CN1C=C(Cl)C2=C1CCN2 | Cn1cc(Cl)c2c1CCN2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCN2 | 156.616 | 42.6167 | 1.6465 | 2 | 1 | 19 | 16.96 |
CNCC1=CSC(O)=C1N | CNCc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 158.226 | 43.1599 | 0.7553 | 4 | 3 | 20 | 58.28 |
NC(=O)CNC(=S)NC=C | C=CNC(=S)NCC(N)=O | false | CCCC(C)CCC(C)C | 159.214 | 43.1278 | -0.9207 | 2 | 3 | 19 | 67.15 | |
O=C1OC=NC2=C1SC=C2 | O=c1ocnc2ccsc12 | false | CC1CCCC2CCCC12 | O=c1ocnc2ccsc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
C#CC1=C2SN=CN2C=C1 | C#Cc1ccn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2c1 | 148.19 | 41.004 | 1.3771 | 3 | 0 | 14 | 17.3 |
CC(C)=CC1=CSC(=O)N1 | CC(C)=Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CCS(=O)(=O)CCCC=C | C=CCCCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CC(=O)N(N)C(=S)N1CC1 | CC(=O)N(N)C(=S)N1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CN1 | 159.214 | 40.8784 | -0.6909 | 3 | 1 | 19 | 49.34 |
CC#CC1=C(Cl)C=C(N)S1 | CC#Cc1sc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 171.652 | 46.2934 | 2.3551 | 2 | 1 | 16 | 26.02 |
NC1=C(C2CC2)C(Cl)=CO1 | Nc1occ(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)co1 | 157.6 | 40.1054 | 2.3926 | 2 | 1 | 18 | 39.16 |
OCCC#CC1=CSN=N1 | OCCC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.4898 | 0.272 | 4 | 1 | 16 | 46.01 |
CC(=C)C1CS(=O)(=O)CN1 | C=C(C)C1CS(=O)(=O)CN1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CN(C=O)C(=C)NC(N)=S | C=C(NC(N)=S)N(C)C=O | false | CCC(C)C(C)CC(C)C | 159.214 | 42.8881 | -0.621 | 2 | 2 | 19 | 58.36 | |
O=S1(=O)NN=C2COCC12 | O=S1(=O)NN=C2COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2COCC21 | 162.17 | 34.0975 | -1.3258 | 4 | 1 | 16 | 67.76 |
CCC1CS(=O)(=O)N(C)O1 | CCC1CS(=O)(=O)N(C)O1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCON1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
C=C1OC2=C(C=CS2)C1=C | C=c1oc2sccc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2sccc2c1=C | 150.202 | 44.385 | 1.3149 | 2 | 0 | 16 | 13.14 |
CNCC1=CSC(OC)=N1 | CNCc1csc(OC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 41.4297 | 0.8711 | 4 | 1 | 20 | 34.15 |
CN1CC2=C(C1)C(Cl)=CO2 | CN1Cc2occ(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(o1)CNC2 | 157.6 | 38.889 | 1.8784 | 2 | 0 | 18 | 16.38 |
CC=C1CC(C)S(=O)(=O)O1 | CC=C1CC(C)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NN1CC2COC2S1(=O)=O | NN1CC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)NCC2COC21 | 164.186 | 33.0432 | -1.522 | 4 | 1 | 18 | 72.63 |
O=S1(=O)CC2CNN=C2O1 | O=S1(=O)CC2CNN=C2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CNN=C2O1 | 162.17 | 33.7995 | -1.1207 | 5 | 1 | 16 | 67.76 |
NC1=C(C=CS1)C1CCO1 | Nc1sccc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)cs1 | 155.222 | 42.0414 | 1.7917 | 3 | 1 | 19 | 35.25 |
NC1=CSC2=C1C1CN1C2 | Nc1csc2c1C1CN1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CN1CC21 | 152.222 | 41.8824 | 1.2006 | 3 | 1 | 18 | 29.03 |
NS(=O)(=O)C1NCC2OC12 | NS(=O)(=O)C1NCC2OC21 | false | CC(C)(C)C1CCC2CC21 | C1NCC2OC12 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 84.72 |
CCC1=CN=C(S1)C=CC | CC=Cc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CC(=C)C1=NSC(O)=C1N | C=C(C)c1nsc(O)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.21 | 42.8992 | 1.464 | 4 | 2 | 18 | 59.14 |
CCC(=O)C1=CSC(N)=N1 | CCC(=O)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.1479 | 1.318 | 4 | 1 | 18 | 55.98 |
CS(=O)(=O)C1CC1CC#C | C#CCC1CC1S(C)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
CC1=C(SC=C1)C(=O)CO | Cc1ccsc1C(=O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.4723 | 1.23152 | 3 | 1 | 18 | 37.3 |
CC(CN)N1SN=CC1=O | CC(CN)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 159.214 | 40.1394 | -0.1755 | 5 | 1 | 19 | 60.91 |
CC1C=CNS(=O)(=O)C1O | CC1C=CNS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CN1 | 163.198 | 36.3663 | -0.6124 | 3 | 2 | 19 | 66.4 |
NCCC=CC1=NC=NS1 | NCCC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CN(CCO)C(=S)NC=N | CN(CCO)C(=S)NC=N | true | CCCC(C)C(C)CCC | 161.23 | 44.2332 | -0.60793 | 3 | 3 | 21 | 59.35 | |
CC1(CC1)C1=NOC(=O)S1 | CC1(c2noc(=O)s2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1onc(C2CC2)s1 | 157.194 | 37.236 | 1.1478 | 4 | 0 | 17 | 43.1 |
CC1=C(Cl)C=C(O1)C(N)=N | Cc1oc(C(=N)N)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 158.588 | 39.4711 | 1.52549 | 2 | 2 | 17 | 63.01 |
OCC1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 160.194 | 36.9836 | -0.9749 | 3 | 1 | 18 | 54.37 |
NC1=NC(N)=C(S1)C1CO1 | Nc1nc(N)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(C2CO2)s1 | 157.198 | 39.6318 | 0.3788 | 5 | 2 | 17 | 77.46 |
NS(=O)(=O)N1C=CCC1=N | N=C1CC=CN1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | N=C1CC=CN1 | 161.186 | 36.4299 | -0.61343 | 3 | 2 | 17 | 87.25 |
OCS(=O)(=O)C1OC1C=C | C=CC1OC1S(=O)(=O)CO | false | CCC1CC1C(C)(C)CC | C1CO1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 66.9 |
NC1=CC(Cl)=C(CO)C=N1 | Nc1cc(Cl)c(CO)cn1 | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CCC1=C(Cl)C=C(O)N1C | CCc1c(Cl)cc(O)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.4658 | 1.9465 | 2 | 1 | 20 | 25.16 |
CC(C)(C)CNC(=S)NO | CC(C)(C)CNC(=S)NO | true | CCC(C)CCC(C)(C)C | 162.258 | 44.9779 | 0.8858 | 2 | 3 | 24 | 44.29 | |
CC1CC(O)C2=C1SN=N2 | CC1CC(O)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2C1 | 156.21 | 37.9008 | 1.0787 | 4 | 1 | 18 | 46.01 |
CC(=C)N1N=CC(Cl)=C1N | C=C(C)n1ncc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 157.604 | 42.6534 | 1.6093 | 3 | 1 | 18 | 43.84 |
CC#CC(N)C1=CC=NS1 | CC#CC(N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 42.4924 | 1.1662 | 3 | 1 | 18 | 38.91 |
O=C1CN2SC(=O)C=C2C1 | O=C1Cc2cc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2cc(=O)sn2C1 | 155.178 | 37.29 | 0.035 | 4 | 0 | 15 | 39.07 |
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