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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)COCC(O1)C#C | C#CC1COCS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)COCCO1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 52.6 |
CC(=C)CN=CNC(N)=S | C=C(C)CN=CNC(N)=S | false | CC(C)CCCCC(C)C | 157.242 | 48.0941 | 0.424 | 2 | 2 | 21 | 50.41 | |
CNC(C=O)C1=NC=CS1 | CNC(C=O)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.21 | 39.9787 | 0.6025 | 4 | 1 | 18 | 41.99 |
C1CC=CC2=CSN=C2O1 | C1=Cc2csnc2OCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2OCC1 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CN1CS(=O)(=O)C(=C)C1=N | C=C1C(=N)N(C)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C(=N)NCS1(=O)=O | 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CCNS(=O)(=O)NCC#C | C#CCNS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 162.214 | 39.4322 | -0.9365 | 2 | 2 | 20 | 58.2 | |
CCS(=O)(=O)N(C)CC=O | CCS(=O)(=O)N(C)CC=O | true | CCCC(C)C(C)(C)CC | 165.214 | 38.1548 | -0.5332 | 3 | 0 | 21 | 54.45 | |
CCC1=C(C)SC=C1OC | CCc1c(OC)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
CC=NN1CCN(C)C1=S | CC=NN1CCN(C)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 157.242 | 46.1 | 0.5244 | 2 | 0 | 21 | 18.84 |
CN=C1SC(C=O)=NN1C | CN=c1sc(C=O)nn1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 37.9595 | -0.1754 | 5 | 0 | 17 | 47.25 |
CN1CC=CC2=C1SC=N2 | CN1CC=Cc2ncsc21 | false | CC1CCCC2CCCC12 | C1=Cc2ncsc2NC1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CCC(N)CN(O)C(N)=S | CCC(N)CN(O)C(N)=S | true | CCC(C)CC(C)C(C)C | 163.246 | 43.5443 | -0.3415 | 3 | 3 | 23 | 75.51 | |
CCS(=O)(=O)C(=N)N(C)C | CCS(=O)(=O)C(=N)N(C)C | true | CCC(C)(C)C(C)C(C)C | 164.23 | 40.8745 | -0.08253 | 3 | 1 | 22 | 61.23 | |
C=CC(=C)C1=NC(=N)NS1 | C=CC(=C)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 153.21 | 41.5504 | 1.14987 | 3 | 2 | 17 | 52.53 |
S=C1NCC2CON=C2N1 | S=C1NCC2CON=C2N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2CON=C2N1 | 157.198 | 40.6134 | -0.576 | 3 | 2 | 17 | 45.65 |
O=S1(=O)OC(CC#C)C=C1 | C#CCC1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
CCC1=CN(NC)C(=O)S1 | CCc1cn(NC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 158.226 | 43.2417 | 0.6455 | 4 | 1 | 20 | 34.03 |
C#CC1=NN2CCN=C2S1 | C#CC1=NN2CCN=C2S1 | true | CCC1CC2CCCC2C1 | C1=NN2CCN=C2S1 | 151.194 | 42.867 | 0.3515 | 4 | 0 | 15 | 27.96 |
CC(C=C)C1=C(O)N=CS1 | C=CC(C)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 42.3908 | 2.1382 | 3 | 1 | 19 | 33.12 |
C=CS(=O)(=O)NCC1CO1 | C=CS(=O)(=O)NCC1CO1 | true | CCC(C)(C)CCC1CC1 | C1CO1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 58.7 |
CN(C)CC1COS1(=O)=O | CN(C)CC1COS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
O=C1CCC2=CSN=C2O1 | O=C1CCc2csnc2O1 | false | CC1CCC2CCCC2C1 | O=C1CCc2csnc2O1 | 155.178 | 36.07 | 0.9947 | 4 | 0 | 15 | 39.19 |
C#CC1COC2=C1SN=C2 | C#CC1COc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 151.19 | 39.183 | 1.2523 | 3 | 0 | 15 | 22.12 |
NC1=C(OCC#N)SC=C1 | N#CCOc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 154.194 | 39.8394 | 1.23268 | 4 | 1 | 16 | 59.04 |
OCCC(O)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)CCO | false | CCCC(C)C(C)(C)CC | 164.182 | 35.4624 | -1.3073 | 4 | 2 | 18 | 74.6 | |
NC1C(=C)CC2=CSC=C12 | C=C1Cc2cscc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2cscc2C1 | 151.234 | 44.0914 | 1.8602 | 2 | 1 | 19 | 26.02 |
CC1CCC2=C1SC(=O)N2 | CC1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 155.222 | 41.6757 | 1.4861 | 2 | 1 | 19 | 32.86 |
CN=C(C)NC(=S)N(C)O | CN=C(C)NC(=S)N(C)O | true | CCC(C)CC(C)C(C)C | 161.23 | 44.3162 | 0.2301 | 3 | 2 | 21 | 47.86 | |
CCNCCN(O)C(N)=S | CCNCCN(O)C(N)=S | true | CCCCCC(C)C(C)C | 163.246 | 43.8216 | -0.4693 | 3 | 3 | 23 | 61.52 | |
O=S1(=O)NC=CCC1C#N | N#CC1CC=CNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
NCC1=CC2=C(S1)C=NS2 | NCc1cc2sncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sncc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
NC1C2CCC1S(=O)(=O)O2 | NC1C2CCC1S(=O)(=O)O2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)OC2CCC1C2 | 163.198 | 34.7902 | -0.7953 | 4 | 1 | 19 | 69.39 |
CC1CC(=O)C(=C)S1(=O)=O | C=C1C(=O)CC(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C(=O)CCS1(=O)=O | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
OC1CNNC(=S)N2CC12 | OC1CNNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NNCCC2CN12 | 159.214 | 40.2372 | -1.5758 | 3 | 3 | 19 | 47.3 |
ClC1=COC2=C1CC(=O)C2 | O=C1Cc2occ(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2ccoc2C1 | 156.568 | 36.133 | 1.6007 | 2 | 0 | 15 | 30.21 |
CN(C)C1=CC(=O)SN1C | CN(C)c1cc(=O)sn1C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 158.226 | 43.887 | 0.5128 | 4 | 0 | 20 | 25.24 |
NN1C=COCCNC1=S | NN1C=COCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=COCCN1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
NC1=C(Cl)C2=C(CCN2)S1 | Nc1sc2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 174.656 | 45.9351 | 1.9517 | 3 | 2 | 17 | 38.05 |
O=C1NC(=S)N2C=CN=C12 | O=C1NC(=S)n2ccnc21 | false | CC1CC(C)C2CCCC12 | O=C1NC(=S)n2ccnc21 | 153.166 | 37.6892 | -0.2405 | 4 | 1 | 13 | 46.92 |
NCC#CCC1=CSN=N1 | NCC#CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.21 | 40.4434 | 0.0427 | 4 | 1 | 17 | 51.8 |
CC(=CC=C)C1=CSC=C1 | C=CC=C(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.246 | 48.167 | 3.3374 | 1 | 0 | 20 | 0 |
CCCCNS(=O)(=O)CO | CCCCNS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 167.23 | 38.9163 | -0.3443 | 3 | 2 | 23 | 66.4 | |
COS(=O)(=O)C1NC1C#C | C#CC1NC1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CN1 | 161.182 | 35.4735 | -1.1063 | 4 | 1 | 17 | 65.31 |
CC1=NC(=N)C2=CSN=C12 | CC1=NC(=N)c2csnc21 | false | CC1CC(C)C2CCCC12 | N=C1N=Cc2nscc21 | 151.194 | 41.1537 | 1.29107 | 3 | 1 | 15 | 49.1 |
CN(CS(=O)(=O)C=C)N=C | C=CS(=O)(=O)CN(C)N=C | false | CCC(C)CC(C)(C)CC | 162.214 | 41.2958 | 0.0496 | 4 | 0 | 20 | 49.74 | |
CNCC1=NSC(C=O)=C1 | CNCc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 40.2652 | 0.675 | 4 | 1 | 18 | 41.99 |
COS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 164.186 | 36.7485 | -0.06983 | 4 | 1 | 18 | 70.46 | |
CC1=CNS(=O)(=O)C(N)C1 | CC1=CNS(=O)(=O)C(N)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=CN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CC(=O)C1=C(C)SN=C1N | CC(=O)c1c(N)nsc1C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 156.21 | 41.2679 | 1.23632 | 4 | 1 | 18 | 55.98 |
O=S1(=O)CCOCC2CN12 | O=S1(=O)CCOCC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCOCC2CN21 | 163.198 | 35.0998 | -0.9694 | 3 | 0 | 19 | 46.38 |
NC(CO)C=CNC(N)=S | NC(=S)NC=CC(N)CO | false | CCC(C)CCCC(C)C | 161.23 | 44.1223 | -1.3471 | 3 | 4 | 21 | 84.3 | |
CS(=O)(=O)C(=NN=C)C#C | C#CC(=NN=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.182 | 40.6608 | -0.3217 | 4 | 0 | 16 | 58.86 | |
NC(CO)CC1=CSC=N1 | NC(CO)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 158.226 | 40.8792 | 0.0052 | 4 | 2 | 20 | 59.14 |
CON=C1N=C(C)SN1C | CON=c1nc(C)sn1C | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 159.214 | 38.394 | 0.25212 | 5 | 0 | 19 | 39.41 |
CC1=C(C=CCN)C=CS1 | Cc1sccc1C=CCN | false | CCCCC1CCCC1C | c1ccsc1 | 153.25 | 47.1444 | 2.02842 | 2 | 1 | 21 | 26.02 |
CC1CC1C=CS(O)(=O)=O | CC1CC1C=CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 162.21 | 37.9596 | 1.0439 | 2 | 1 | 20 | 54.37 |
CCC1=C(Cl)C(C)=CN1O | CCc1c(Cl)c(C)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 40.7415 | 2.24962 | 2 | 1 | 20 | 25.16 |
CC12CC(C1)NS(=O)(=O)C2 | CC12CC(C1)NS(=O)(=O)C2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)CC2CC(C2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CC(O)C=NNS(C)(=O)=O | CC(O)C=NNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 38.1523 | -1.0978 | 4 | 2 | 20 | 78.76 | |
O=CCCCS(=O)(=O)C#N | N#CS(=O)(=O)CCCC=O | false | CCCCCC(C)(C)CC | 161.182 | 34.6978 | -0.13862 | 4 | 0 | 17 | 75 | |
CNC(=S)NC1(C)CC1O | CNC(=S)NC1(C)CC1O | true | CCC(C)CC1(C)CC1C | C1CC1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
CC(O)C1=NC=C(S1)C=O | CC(O)c1ncc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.194 | 38.1353 | 1.0089 | 4 | 1 | 17 | 50.19 |
CCN1SC(CN)=CC1=O | CCn1sc(CN)cc1=O | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 158.226 | 42.1444 | 0.3884 | 4 | 1 | 20 | 48.02 |
CC1=NC2=C(S1)C(N)CN2 | Cc1nc2c(s1)C(N)CN2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCN2 | 155.226 | 42.2691 | 0.87682 | 4 | 2 | 19 | 50.94 |
O=S1(=O)C2C3CCC1NC23 | O=S1(=O)C2CCC3C(N2)C31 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2CCC3C(N2)C31 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 46.17 |
CC1=CSC(NC=N)=C1Cl | Cc1csc(NC=N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.656 | 46.4724 | 2.72889 | 2 | 2 | 17 | 35.88 |
NC1CCN2C(=O)SC=C12 | NC1CCn2c1csc2=O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1CCC2 | 156.21 | 40.1244 | 0.3133 | 4 | 1 | 18 | 48.02 |
CC1=C(C=CS1)C(=O)CO | Cc1sccc1C(=O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.4723 | 1.23152 | 3 | 1 | 18 | 37.3 |
CC(NS(=O)(=O)NN)C=C | C=CC(C)NS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 165.218 | 39.0376 | -1.1414 | 3 | 3 | 21 | 84.22 | |
NN=C1SN2CCC2=C1Cl | NN=c1sn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | N=c1cc2n(s1)CC2 | 175.644 | 40.7734 | 0.5335 | 4 | 1 | 16 | 43.31 |
CCC1=C(O)OC(N)=C1Cl | CCc1c(O)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 161.588 | 39.1732 | 1.7832 | 3 | 2 | 18 | 59.39 |
CCNC1=CSN=C1C=C | C=Cc1nscc1NCC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
CC1=CSC(=C1)C#CCO | Cc1csc(C#CCO)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.0198 | 1.40032 | 2 | 1 | 18 | 20.23 |
NCC1CC=CNC(=S)N1 | NCC1CC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCCN1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CCC1=CC=C(Cl)C(O)=C1 | CCc1ccc(Cl)c(O)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 156.612 | 42.4948 | 2.608 | 1 | 1 | 19 | 20.23 |
NC(C=C)C1=NC=C(O)S1 | C=CC(N)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 40.9042 | 1.0345 | 4 | 2 | 18 | 59.14 |
CNC(=S)N(N)C(=C)CO | C=C(CO)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 161.23 | 43.9099 | -0.8276 | 3 | 3 | 21 | 61.52 | |
O=CC1=CC2CN2C(=S)N1 | O=CC1=CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 154.194 | 40.3747 | -0.3585 | 2 | 1 | 16 | 32.11 |
CC(CCC=O)S(C)(=O)=O | CC(CCC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
C(NC1=CN=CS1)C1CO1 | c1ncc(NCC2CO2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(NCC2CO2)s1 | 156.21 | 40.3437 | 0.9538 | 4 | 1 | 18 | 37.45 |
CC12CC(N1)S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C(C1)N2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)C=CC2CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CN(C(=N)CO)S(C)(=O)=O | CN(C(=N)CO)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 37.4193 | -1.15263 | 4 | 2 | 20 | 81.46 | |
CC1=C2SC=NC2=C(C)O1 | Cc1oc(C)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2cocc2s1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
NN(C=N)C1=CC=C(O)S1 | N=CN(N)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4339 | 0.74087 | 4 | 3 | 17 | 73.34 |
NC1=C2OCC2=C(CO)S1 | Nc1sc(CO)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 157.194 | 38.9862 | 0.715 | 4 | 2 | 17 | 55.48 |
C#CC1=NOC2=C1C=CS2 | C#Cc1noc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
COC1=CC=C2SC=CN12 | COc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.826 | 2.0094 | 3 | 0 | 17 | 13.64 |
CCCC1=CSC(C)=C1C | CCCc1csc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.278 | 47.788 | 3.31744 | 1 | 0 | 24 | 0 |
NS(=O)(=O)C1=CC=NN=C1 | NS(=O)(=O)c1ccnnc1 | false | CC(C)(C)C1CCCCC1 | c1ccnnc1 | 159.17 | 33.4052 | -0.876 | 4 | 1 | 15 | 85.94 |
CS(=O)(=O)C12COCC1O2 | CS(=O)(=O)C12COCC1O2 | true | CC(C)(C)C12CCCC1C2 | C1OCC2OC12 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CCC=NN=C1OC=NS1 | CCC=NN=c1ocns1 | false | CCCCCC1CCCC1 | N=c1ocns1 | 157.198 | 38.726 | 1.0326 | 5 | 0 | 17 | 50.75 |
N#CC1CN=C2N=CSN12 | N#CC1CN=C2N=CSN21 | false | CCC1CCC2CCCC12 | C1=NC2=NCCN2S1 | 152.182 | 39.625 | 0.24028 | 5 | 0 | 14 | 51.75 |
ClC1=CN2NCCC2=C1Cl | Clc1cn2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)NCC2 | 177.034 | 42.3837 | 1.8945 | 2 | 1 | 16 | 16.96 |
CC1=NC(C=CCO)=CS1 | Cc1nc(C=CCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CC(O)C1=NN=C(S1)C#C | C#Cc1nnc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 154.194 | 38.4778 | 0.5727 | 4 | 1 | 16 | 46.01 |
OC1=CC(Cl)=C(N1)C1CO1 | Oc1cc(Cl)c(C2CO2)[nH]1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 159.572 | 36.1605 | 1.445 | 2 | 2 | 16 | 48.55 |
CCNC1=C(N)SC(O)=C1 | CCNc1cc(O)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 44.5599 | 1.4677 | 4 | 3 | 20 | 58.28 |
CC#CS(=O)(=O)C(C)(C)C | CC#CS(=O)(=O)C(C)(C)C | true | CCCC(C)(C)C(C)(C)C | 160.238 | 42.1228 | 1.1805 | 2 | 0 | 22 | 34.14 | |
NS(=O)(=O)C1=NN2CC2C1 | NS(=O)(=O)C1=NN2CC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=NN2CC2C1 | 161.186 | 35.6532 | -1.3237 | 4 | 1 | 17 | 75.53 |
NCCC1=C(Cl)C(=N)SN1 | N=c1s[nH]c(CCN)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 177.66 | 42.2928 | 0.71027 | 3 | 3 | 18 | 65.66 |
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