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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1C2CC(C2)CNC1=S | ON1C(=S)NCC2CC1C2 | false | CC1CCC2CC(C2)C1C | S=C1NCC2CC(C2)N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
ClC1=C(OC(C=C)=C1)C#C | C#Cc1oc(C=C)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 152.58 | 41.744 | 2.5573 | 1 | 0 | 15 | 13.14 |
ON=C1C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C1=NO | false | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)C1=N | 162.17 | 35.284 | -0.7367 | 4 | 2 | 16 | 78.76 |
CNC1(CCS1(=O)=O)C=C | C=CC1(NC)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CN1CCC2OC2S1(=O)=O | CN1CCC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NCCC2OC21 | 163.198 | 34.8278 | -0.6234 | 3 | 0 | 19 | 49.91 |
ON1C(=N)C2CCN2C1=S | N=C1C2CCN2C(=S)N1O | false | CC1C(C)C2CCC2C1C | N=C1NC(=S)N2CCC12 | 157.198 | 39.0612 | 0.02767 | 3 | 2 | 17 | 50.56 |
CCCCC1=C(O)C=CS1 | CCCCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.5958 | 2.7963 | 2 | 1 | 22 | 20.23 |
CC(C)(C)C1=CC(O)=CS1 | CC(C)(C)c1cc(O)cs1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 156.25 | 44.6838 | 2.7512 | 2 | 1 | 22 | 20.23 |
CC1=CC2=NSC(=O)N2C1 | CC1=Cc2nsc(=O)n2C1 | false | CC1CC2CCC(C)C2C1 | O=c1snc2n1CC=C2 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CC1=NC(=CS1)C(=O)C=C | C=CC(=O)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.206 | 41.3785 | 1.82022 | 3 | 0 | 17 | 29.96 |
CN=C1N(O)SC=C1C#C | C#Cc1csn(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 154.194 | 38.9155 | 0.2987 | 4 | 1 | 16 | 37.52 |
C(N1CCC1)C1=CSN=C1 | c1nscc1CN1CCC1 | false | C1CCC(CC2CCC2)C1 | c1nscc1CN1CCC1 | 154.238 | 42.008 | 1.3488 | 3 | 0 | 20 | 16.13 |
NC=C1C2CC(C2)S1(=O)=O | NC=C1C2CC(C2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | C=C1C2CC(C2)S1(=O)=O | 159.21 | 37.7022 | -0.0065 | 3 | 1 | 19 | 60.16 |
CC1CN1C(=S)N(C)C=C | C=CN(C)C(=S)N1CC1C | false | CCC(C)C(C)C1CC1C | C1CN1 | 156.254 | 46.726 | 1.0507 | 1 | 0 | 22 | 6.25 |
NCC1=C(Cl)C=COC1=N | N=c1occc(Cl)c1CN | false | CCC1C(C)CCCC1C | N=c1cccco1 | 158.588 | 37.4641 | 0.87117 | 3 | 2 | 17 | 63.01 |
CC1=C(O)C(C#C)=C(N)S1 | C#Cc1c(N)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.206 | 43.0682 | 1.32562 | 3 | 2 | 17 | 46.25 |
CC1CONC(=S)N(C)N1 | CC1CONC(=S)N(C)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NNCCON1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
O=C1SN2C3CN(C3)C2=N1 | O=c1nc2n(s1)C1CN2C1 | false | CC1CC2C3CC(C3)C2C1 | O=c1nc2n(s1)C1CN2C1 | 155.182 | 37.624 | -0.3205 | 5 | 0 | 15 | 38.13 |
CC1CC1CS(=O)(=O)C#N | CC1CC1CS(=O)(=O)C#N | true | CCC(C)(C)CC1CC1C | C1CC1 | 159.21 | 36.6708 | 0.53828 | 3 | 0 | 19 | 57.93 |
CCN=C(N)CS(C)(=O)=O | CCN=C(N)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.23 | 41.8742 | -0.5919 | 3 | 1 | 22 | 72.52 | |
CS(=O)(=O)C(C=C)=CC=C | C=CC=C(C=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
CC(=O)C1=C(N)OC=C1Cl | CC(=O)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 159.572 | 38.1349 | 1.7178 | 3 | 1 | 16 | 56.23 |
OC1=CSC(CC#C)=C1O | C#CCc1scc(O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.19 | 40.1856 | 1.335 | 3 | 2 | 16 | 40.46 |
CC1=C(Cl)C(CN)=NN1O | Cc1c(Cl)c(CN)nn1O | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 37.0499 | 0.54092 | 4 | 2 | 18 | 64.07 |
ClC1=CC=C2OC(=O)C2=C1 | O=C1Oc2ccc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | O=C1Oc2ccccc21 | 154.552 | 36.4105 | 1.8726 | 2 | 0 | 13 | 26.3 |
CC12CC1CNS(=O)(=O)O2 | CC12CC1CNS(=O)(=O)O2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)NCC2CC2O1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
NC1=CC2=C(S1)C1CC2N1 | Nc1cc2c(s1)C1CC2N1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2c(s1)C1CC2N1 | 152.222 | 41.9661 | 1.4194 | 3 | 2 | 18 | 38.05 |
CCC(C)N1SN=NC1=O | CCC(C)n1snnc1=O | false | CCC(C)C1CCCC1C | O=c1nns[nH]1 | 159.214 | 39.171 | 0.6708 | 5 | 0 | 19 | 47.78 |
C=CC1COC2=C1SC=N2 | C=CC1COc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCO2 | 153.206 | 40.547 | 1.8051 | 3 | 0 | 17 | 22.12 |
NC1C(O)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(O)C1N | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 164.186 | 35.1777 | -1.9212 | 4 | 3 | 18 | 92.42 |
CC1=C(CCC=O)SC=C1 | Cc1ccsc1CCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
CC1CCN(O)C(=S)NN1 | CC1CCN(O)C(=S)NN1 | true | CC1CCC(C)C(C)CC1 | S=C1NCCCNN1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
CNN=C1C=CCS1(=O)=O | CNN=C1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1C=CCS1(=O)=O | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CC1=NN(CCO)C=C1Cl | Cc1nn(CCO)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cn[nH]c1 | 160.604 | 39.0598 | 0.83722 | 3 | 1 | 19 | 38.05 |
CC(N)C1=NC=NS1(=O)=O | CC(N)C1=NC=NS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=NC=N1 | 161.186 | 38.4962 | -0.8962 | 4 | 1 | 17 | 84.88 |
CNNS(=O)(=O)C#CCO | CNNS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 164.186 | 35.977 | -2.0066 | 4 | 3 | 18 | 78.43 | |
O=C(C#C)N1SC=CC1=O | C#CC(=O)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 153.162 | 38.0385 | 0.1832 | 4 | 0 | 13 | 39.07 |
CC=CCN1SC=CC1=O | CC=CCn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 155.222 | 43.393 | 1.4859 | 3 | 0 | 19 | 22 |
CC1CC2=NSN=C2C1C | CC1Cc2nsnc2C1C | false | CC1CC2CCCC2C1C | C1Cc2nsnc2C1 | 154.238 | 41.192 | 1.8338 | 3 | 0 | 20 | 25.78 |
O=S1(=O)OCC1OC1CC1 | O=S1(=O)OCC1OC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)OCC1OC1CC1 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CC(=C)C(=NN)S(O)(=O)=O | C=C(C)C(=NN)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 4 | 2 | 18 | 92.75 | |
CN1SC(=NO)C(N)=C1C | Cc1c(N)c(=NO)sn1C | false | CCC1CC(C)C(C)C1C | N=c1cc[nH]s1 | 159.214 | 39.7889 | 0.26712 | 5 | 2 | 19 | 63.54 |
OC1=C2N(CC2=CS1)C=N | N=CN1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 154.194 | 40.9505 | 1.38077 | 3 | 2 | 16 | 47.32 |
CCC12CC1NCS2(=O)=O | CCC12CC1NCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CNC2CC21 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CCC(C=C)C1=NC=NS1 | C=CC(CC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
NCCCC1=NSNC1=O | NCCCc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 159.214 | 40.1101 | -0.2773 | 4 | 2 | 19 | 71.77 |
CC(C=O)C1=CC(C)=NS1 | Cc1cc(C(C)C=O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
CC1=NSC=C1C=CNN | Cc1nscc1C=CNN | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 43.2081 | 0.88552 | 4 | 2 | 19 | 50.94 |
NNC(=S)NC(CO)C#C | C#CC(CO)NC(=S)NN | false | CCC(C)CC(CC)CC | 159.214 | 42.7636 | -1.6817 | 3 | 4 | 19 | 70.31 | |
C=CC1=C2CNN=C2SN1 | C=CC1=C2CNN=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CNN=C2SN1 | 153.21 | 43.3874 | 0.5946 | 4 | 2 | 17 | 36.42 |
CN=CN1C=C(Cl)C=C1O | CN=Cn1cc(Cl)cc1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.588 | 40.9208 | 1.3533 | 3 | 1 | 17 | 37.52 |
C1C=CC2N1C1=CSC=C21 | C1=CC2c3cscc3N2C1 | false | C1CC2C(C1)C1CCCC21 | C1=CC2c3cscc3N2C1 | 149.218 | 43.546 | 2.179 | 2 | 0 | 17 | 3.24 |
CC(=O)NC1=C(C)N=CS1 | CC(=O)Nc1scnc1C | false | CC(C)CC1CCCC1C | c1cscn1 | 156.21 | 41.1547 | 1.40992 | 3 | 1 | 18 | 41.99 |
CC=CS(=O)(=O)C(C)C#N | CC=CS(=O)(=O)C(C)C#N | true | CCCC(C)(C)C(C)CC | 159.21 | 38.8088 | 0.84688 | 3 | 0 | 19 | 57.93 | |
NCC1=C(NC(=O)S1)C#C | C#Cc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 154.194 | 40.7661 | -0.1236 | 3 | 2 | 16 | 58.88 |
CC1=CC(Cl)=CC(N)=C1Cl | Cc1cc(Cl)cc(N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CC=C1CCC2=NSN=C12 | CC=C1CCc2nsnc21 | false | CCC1CCC2CCCC12 | C=C1CCc2nsnc21 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
CC(=O)C#CC1=NC=NS1 | CC(=O)C#Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 152.178 | 37.468 | 0.4786 | 4 | 0 | 14 | 42.85 |
O=S1(=O)NCC2=C1CCO2 | O=S1(=O)NCC2=C1CCO2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=C1CCO2 | 161.182 | 34.5175 | -0.4487 | 3 | 1 | 17 | 55.4 |
NC1=CS(=O)(=O)NC1C=O | NC1=CS(=O)(=O)NC1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 162.17 | 34.1779 | -1.713 | 4 | 2 | 16 | 89.26 |
COC1=C2CCNC2=CS1 | COc1scc2c1CCN2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
C1CN=C2C=CSN2C=N1 | C1=CC2=NCCN=CN2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NCCN=CN2S1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CC(CCO)CS(C)(=O)=O | CC(CCO)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.242 | 40.5776 | 0.0495 | 3 | 1 | 24 | 54.37 | |
S1C=C2N3C=CC=C3C2=C1 | c1cc2n(c1)-c1cscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cc2n(c1)-c1cscc1-2 | 147.202 | 42.64 | 2.5192 | 2 | 0 | 15 | 4.93 |
CNC(=O)C1=C(N)N=CS1 | CNC(=O)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 39.9166 | 0.0849 | 4 | 2 | 17 | 68.01 |
CC#CC(C#C)S(C)(=O)=O | C#CC(C#CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 156.206 | 40.9148 | 0.0561 | 2 | 0 | 18 | 34.14 | |
CC(C(O)C=O)S(C)(=O)=O | CC(C(O)C=O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.198 | 36.3766 | -1.0207 | 4 | 1 | 20 | 71.44 | |
CC1=CSC(OCCO)=N1 | Cc1csc(OCCO)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
CC=CC1=C(N)C(=N)SN1 | CC=Cc1[nH]sc(=N)c1N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 155.226 | 43.6448 | 1.17097 | 3 | 3 | 19 | 65.66 |
C#CC1=CSC2=C1OCO2 | C#Cc1csc2c1OCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCO2 | 152.174 | 38.377 | 1.4581 | 3 | 0 | 14 | 18.46 |
C=C1CCC2=C(O1)SC=C2 | C=C1CCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | C=C1CCc2ccsc2O1 | 152.218 | 42.408 | 2.5868 | 2 | 0 | 18 | 9.23 |
CC(C=O)C1=C(O)C=CS1 | CC(C=O)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.4628 | 1.7561 | 3 | 1 | 18 | 37.3 |
N#CC1=NC2=C(OCC2)S1 | N#Cc1nc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 152.178 | 36.028 | 0.94968 | 4 | 0 | 14 | 45.91 |
O=S1(=O)CN2C=CN=C2N1 | O=S1(=O)Cn2ccnc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cn2ccnc2N1 | 159.17 | 34.7695 | -0.4041 | 4 | 1 | 15 | 63.99 |
NS(=O)(=O)C1CC=CC=C1 | NS(=O)(=O)C1C=CC=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CCCC=C1 | 159.21 | 39.7922 | 0.1596 | 2 | 1 | 19 | 60.16 |
O=CC1=CSC2=C1NC=C2 | O=Cc1csc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 151.19 | 41.5632 | 2.0419 | 2 | 1 | 15 | 32.86 |
CN1NC(CO)=C(Cl)C1=N | Cn1[nH]c(CO)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.5512 | -0.02163 | 3 | 3 | 18 | 64.8 |
CCCC1=C(Cl)C(O)=CO1 | CCCc1occ(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.6 | 39.3778 | 2.5911 | 2 | 1 | 19 | 33.37 |
N=C1NC=C(S1)C=CC=O | N=c1[nH]cc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 39.6224 | 0.76777 | 3 | 2 | 16 | 56.71 |
CC1(C)C2CS(=O)(=O)C1N2 | CC1(C)C2CS(=O)(=O)C1N2 | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)CC2CC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CN1C=C2C=CSC2=C1O | Cn1cc2ccsc2c1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 153.206 | 42.4608 | 1.9454 | 3 | 1 | 17 | 25.16 |
CC(CO)=CS(=O)(=O)C=O | CC(=CS(=O)(=O)C=O)CO | false | CCC(C)CC(C)(C)CC | 164.182 | 36.5131 | -0.5125 | 4 | 1 | 18 | 71.44 | |
COC1=C(CN)NC=C1Cl | COc1c(Cl)c[nH]c1CN | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 160.604 | 40.2461 | 1.1354 | 2 | 2 | 19 | 51.04 |
CC(=CC=C)C1=NN=NS1 | C=CC=C(C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
O=C1CS(=O)(=O)CC=NN1 | O=C1CS(=O)(=O)CC=NN1 | true | CC1CCCCC(C)(C)C1 | O=C1CS(=O)(=O)CC=NN1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
CN=CN(O)C1=CC=CS1 | CN=CN(O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.21 | 43.0005 | 1.6018 | 3 | 1 | 18 | 35.83 |
CC=CC(=O)C1=CSC=C1 | CC=CC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.218 | 43.4635 | 2.5069 | 2 | 0 | 18 | 17.07 |
NN1C2CC2C(O)S1(=O)=O | NN1C2CC2C(O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 164.186 | 32.848 | -1.7876 | 4 | 2 | 18 | 83.63 |
CC(C)COS(=O)(=O)C#C | C#CS(=O)(=O)OCC(C)C | false | CCC(C)(C)CCC(C)C | 162.21 | 38.5428 | 0.5795 | 3 | 0 | 20 | 43.37 | |
CC1(COS(=O)(=O)O1)C#C | C#CC1(C)COS(=O)(=O)O1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)OCCO1 | 162.166 | 33.1948 | -0.3301 | 4 | 0 | 16 | 52.6 |
CC=C(C)C1=CSC(N)=N1 | CC=C(C)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
NC1=CC=C(S1)C#CC#C | C#CC#Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 147.202 | 44.4424 | 1.315 | 2 | 1 | 15 | 26.02 |
ClC1=C(OC=C1)C1COC1 | Clc1ccoc1C1COC1 | false | CC1CCCC1C1CCC1 | c1coc(C2COC2)c1 | 158.584 | 37.278 | 2.0468 | 2 | 0 | 17 | 22.37 |
CS(=O)(=O)C=C(CO)C#C | C#CC(=CS(C)(=O)=O)CO | false | CCC(CC)CC(C)(C)C | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 | |
CC1CN(N=C1C)C(N)=S | CC1=NN(C(N)=S)CC1C | false | CC(C)C1CC(C)C(C)C1 | C1=NNCC1 | 157.242 | 45.7644 | 0.5576 | 2 | 1 | 21 | 41.62 |
OCC=NNC(=S)N1CC1 | OCC=NNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 159.214 | 42.8845 | -0.8454 | 3 | 2 | 19 | 47.63 |
O=S1(=O)NNCC11COC1 | O=S1(=O)NNCC12COC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NNCC12COC2 | 164.186 | 33.6082 | -1.807 | 4 | 2 | 18 | 67.43 |
NC1=C2C(O)=CSC2=NN1 | Nc1[nH]nc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2c[nH]nc2s1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CNC1CN(C1)S(C)(=O)=O | CNC1CN(S(C)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 49.41 |
ON=C1C=CC2=NSC=C12 | ON=C1C=Cc2nscc21 | false | CCC1CCC2CCCC12 | N=C1C=Cc2nscc21 | 152.178 | 39.4715 | 1.3482 | 4 | 1 | 14 | 45.48 |
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