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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC(Cl)=C2OC=NN12 | Cc1cc(Cl)c2ocnn12 | false | CC1CC(C)C2CCCC12 | c1cc2ocnn2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
C#CC(C#N)C1=NC=CS1 | C#CC(C#N)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 148.19 | 39.301 | 1.38348 | 3 | 0 | 14 | 36.68 |
CC1C2NNS(=O)(=O)C12C | CC1C2NNS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NNC2CC21 | 162.214 | 36.5482 | -0.799 | 3 | 2 | 20 | 58.2 |
NC(=S)NC=C(C=O)C#C | C#CC(C=O)=CNC(N)=S | false | CCC(CC)CCC(C)C | 154.194 | 42.9011 | -0.4644 | 2 | 2 | 16 | 55.12 | |
NCC1CCOS(=O)(=O)C1 | NCC1CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 165.214 | 36.9002 | -0.6886 | 4 | 1 | 21 | 69.39 |
CNC(=S)NC1C(C)C1C | CNC(=S)NC1C(C)C1C | true | CCC(C)CC1C(C)C1C | C1CC1 | 158.27 | 46.9094 | 0.7347 | 1 | 2 | 24 | 24.06 |
C=CC=CS(=O)(=O)C1CO1 | C=CC=CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 46.67 |
CCCON=C1NSC=N1 | CCCON=c1ncs[nH]1 | false | CCCCCC1CCCC1 | N=c1ncs[nH]1 | 159.214 | 38.2707 | 0.7135 | 4 | 1 | 19 | 50.27 |
COC(=C)C1=C(N)N=NS1 | C=C(OC)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
CCNS(=O)(=O)CC#CC | CC#CCS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 161.226 | 40.9135 | -0.051 | 2 | 1 | 21 | 46.17 | |
S=C(NNCC#C)N1CC1 | C#CCNNC(=S)N1CC1 | false | CCCCCC(C)C1CC1 | C1CN1 | 155.226 | 44.1424 | -0.6857 | 2 | 2 | 19 | 27.07 |
CC1=CCNN=CS1(=O)=O | CC1=CCNN=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCNN=C1 | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
O=C1NC2=C(S1)C1NC1C2 | O=c1[nH]c2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1NC1C2 | 154.194 | 38.3084 | 0.0054 | 3 | 2 | 16 | 54.8 |
CC(C)(N)CC1=CC=CS1 | CC(C)(N)Cc1cccs1 | false | CC(C)(C)CC1CCCC1 | c1ccsc1 | 155.266 | 46.2894 | 2.0279 | 2 | 1 | 23 | 26.02 |
CCNN1CCONC1=S | CCNN1CCONC1=S | true | CCCC1CCCCC1C | S=C1NCCON1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.53 |
CCC1=CCNC(=S)N1O | CCC1=CCNC(=S)N1O | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
CC1=C(CO)C(Cl)=C(N)S1 | Cc1sc(N)c(Cl)c1CO | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.656 | 44.4012 | 1.78442 | 3 | 2 | 18 | 46.25 |
C1OC=CC1C1=CSN=C1 | C1=CC(c2cnsc2)CO1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnsc2)CO1 | 153.206 | 39.947 | 1.7706 | 3 | 0 | 17 | 22.12 |
C#CC1=CN=C2C=NSN12 | C#Cc1cnc2cnsn12 | false | CCC1CCC2CCCC12 | c1cn2sncc2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
O=CCCCC1=CSN=N1 | O=CCCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
O=S1(=O)C2CC1C1CC2O1 | O=S1(=O)C2CC1C1CC2O1 | true | CC1(C)C2CC1C1CC2C1 | O=S1(=O)C2CC1C1CC2O1 | 160.194 | 34.3908 | -0.2868 | 3 | 0 | 18 | 43.37 |
CCCN(C)C1=CSC=C1 | CCCN(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.266 | 47.88 | 2.5943 | 2 | 0 | 23 | 3.24 |
CNC1=C(C=CS1)C(C)O | CNc1sccc1C(C)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.238 | 44.4995 | 1.8431 | 3 | 2 | 21 | 32.26 |
COCC1C=CCS1(=O)=O | COCC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 162.21 | 38.5908 | -0.014 | 3 | 0 | 20 | 43.37 |
CCC12CN1C(=S)NC2=C | C=C1NC(=S)N2CC12CC | false | CCC12CC1C(C)CC2C | C=C1NC(=S)N2CC12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.04 |
NS(=O)(=O)CC1NC1C#C | C#CC1NC1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 160.198 | 37.5189 | -1.7515 | 3 | 2 | 18 | 82.1 |
CNC(=S)NNCC1CC1 | CNC(=S)NNCC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 159.258 | 45.5201 | -0.0051 | 2 | 3 | 23 | 36.09 |
CN=C(C)N1C=C(Cl)C=N1 | CN=C(C)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 157.604 | 41.668 | 1.4328 | 3 | 0 | 18 | 30.18 |
CC1N(N)S(=O)(=O)C=C1C | CC1=CS(=O)(=O)N(N)C1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCN1 | 162.214 | 38.1652 | -0.2022 | 3 | 1 | 20 | 63.4 |
N=C1C=CS(=O)(=O)C2CN12 | N=C1C=CS(=O)(=O)C2CN12 | true | CC1CCC(C)(C)C2CC12 | N=C1C=CS(=O)(=O)C2CN12 | 158.182 | 36.2805 | -0.45253 | 3 | 1 | 16 | 61 |
OC1=C2N(OC=C2Cl)C=C1 | Oc1ccn2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccon2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
CC(O)CC(=O)S(C)(=O)=O | CC(O)CC(=O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 | |
CCC1=NN(C=C)C=C1Cl | C=Cn1cc(Cl)c(CC)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 156.616 | 43.002 | 2.1994 | 2 | 0 | 19 | 17.82 |
COC=CCCNC(N)=S | COC=CCCNC(N)=S | true | CCCCCCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
CNC1CC1(N)S(O)(=O)=O | CNC1CC1(N)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 92.42 |
C=CC1=CSN2C=NN=C12 | C=Cc1csn2cnnc12 | false | CCC1CCC2CCCC12 | c1cc2nncn2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
NC1=C2N(OC=C2Cl)C=N1 | Nc1ncn2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cncn2o1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
NC1=C(Cl)C=CC2=C1CN2 | Nc1c(Cl)ccc2c1CN2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CN2 | 154.6 | 43.1911 | 1.8477 | 2 | 2 | 17 | 38.05 |
OCCC1=C(C=C)N=NS1 | C=Cc1nnsc1CCO | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 40.7898 | 0.7159 | 4 | 1 | 18 | 46.01 |
CC1=NN2SC(=O)NC2=C1 | Cc1cc2[nH]c(=O)sn2n1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ccnn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC=C(OS(C)(=O)=O)C=O | CC=C(C=O)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC=NN1C=CSC1=NO | CC=Nn1ccsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.2225 | 0.6933 | 5 | 1 | 17 | 49.88 |
CC(C)C1=C(N)C(Cl)=CN1 | CC(C)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.3041 | 2.3737 | 1 | 2 | 21 | 41.81 |
C=C1C=NN2CC2S1(=O)=O | C=C1C=NN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | C=C1C=NN2CC2S1(=O)=O | 158.182 | 37.0458 | -0.444 | 4 | 0 | 16 | 49.51 |
COC=CC1=CC(Cl)=CO1 | COC=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 158.584 | 39.761 | 2.5501 | 2 | 0 | 17 | 22.37 |
CCCNC1=C(C)N=NS1 | CCCNc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 157.242 | 43.4267 | 1.66842 | 4 | 1 | 21 | 37.81 |
CN=C1C=C(C)SN1C=C | C=Cn1sc(C)cc1=NC | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 154.238 | 44.92 | 1.48902 | 3 | 0 | 20 | 17.29 |
NN1C=C(C#C)C(Cl)=C1O | C#Cc1cn(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 39.1922 | 0.5422 | 3 | 2 | 15 | 51.18 |
COS(=O)(=O)C(=O)C(C)=C | C=C(C)C(=O)S(=O)(=O)OC | false | CCC(C)(C)C(C)C(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
O=S1(=O)OCC2=CCOC12 | O=S1(=O)OCC2=CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=CCOC21 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
CC1=NC(C(N)=O)=C(N)S1 | Cc1nc(C(N)=O)c(N)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
CNC(=S)NNC1COC1 | CNC(=S)NNC1COC1 | true | CCC(C)CCC1CCC1 | C1COC1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 45.32 |
CC(C=C)N1SC=CC1=O | C=CC(C)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 155.222 | 43.487 | 1.6568 | 3 | 0 | 19 | 22 |
CC1COC2=C1C(C)=NS2 | Cc1nsc2c1C(C)CO2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 155.222 | 40.761 | 1.94742 | 3 | 0 | 19 | 22.12 |
OC(CC=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)CC=C | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
CC1CC1NC1=CN=CS1 | CC1CC1Nc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(NC2CC2)s1 | 154.238 | 43.3057 | 1.9634 | 3 | 1 | 20 | 24.92 |
CN(CC#CC=O)C(N)=S | CN(CC#CC=O)C(N)=S | true | CCCCCC(C)C(C)C | 156.21 | 43.2554 | -0.6359 | 2 | 1 | 18 | 46.33 | |
CNN1C2CC(C2)S1(=O)=O | CNN1C2CC(C2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
ON=C1CCC2=C1C=CS2 | ON=C1CCc2sccc21 | false | CCC1CCC2CCCC12 | N=C1CCc2sccc21 | 153.206 | 40.9635 | 1.8726 | 3 | 1 | 17 | 32.59 |
CC1C(C1(C)N)S(N)(=O)=O | CC1C(S(N)(=O)=O)C1(C)N | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 164.23 | 38.6516 | -0.9894 | 3 | 2 | 22 | 86.18 |
CCC(C)=NNC(=S)NC | CCC(C)=NNC(=S)NC | true | CCC(C)CCC(C)CC | 159.258 | 48.1934 | 0.8662 | 2 | 2 | 23 | 36.42 | |
OCC(C=O)C1=NC=CS1 | O=CC(CO)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.194 | 38.0048 | 0.4179 | 4 | 1 | 17 | 50.19 |
CC(=C)C1=COC(S1)=NN | C=C(C)c1coc(=NN)s1 | false | CCC1CCC(C(C)C)C1 | N=c1occs1 | 156.21 | 41.0434 | 1.1486 | 4 | 1 | 18 | 51.52 |
CC(CO)C1=C(Cl)C=CO1 | CC(CO)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 160.6 | 39.2188 | 2.0288 | 2 | 1 | 19 | 33.37 |
O=CC1CCC=CS1(=O)=O | O=CC1CCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CC1(C)NN=CNS1(=O)=O | CC1(C)NN=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CNN=CN1 | 163.202 | 37.7622 | -0.8116 | 4 | 2 | 19 | 70.56 |
CC1=C(C=O)C(=NS1)C#C | C#Cc1nsc(C)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 151.19 | 40.1735 | 1.24532 | 3 | 0 | 15 | 29.96 |
CC1NC=CS(=O)(=O)C1C | CC1NC=CS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CNCC1 | 161.226 | 40.1195 | 0.2526 | 3 | 1 | 21 | 46.17 |
CNS(=O)(=O)NCC1CN1 | CNS(=O)(=O)NCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 165.218 | 37.7729 | -1.988 | 3 | 3 | 21 | 80.14 |
O=S1(=O)OCCNCC=C1 | O=S1(=O)C=CCNCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCNCCO1 | 163.198 | 36.8815 | -0.5503 | 4 | 1 | 19 | 55.4 |
CC(=C)C1=C(Cl)C=C(C)S1 | C=C(C)c1sc(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 172.68 | 48.774 | 3.74302 | 1 | 0 | 19 | 0 |
O=S1(=O)N2CC2C=C1C#C | C#CC1=CC2CN2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 155.178 | 36.3298 | -0.4689 | 2 | 0 | 15 | 37.15 |
OS(=O)(=O)CC=CCC#N | N#CCC=CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 161.182 | 35.7856 | 0.34408 | 3 | 1 | 17 | 78.16 | |
CC1C=C(C)C2=C1SC=C2 | CC1=CC(C)c2sccc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2ccsc2C1 | 150.246 | 46.385 | 3.2685 | 1 | 0 | 20 | 0 |
ClC1=CN2NCCOC2=C1 | Clc1cc2n(c1)NCCO2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)NCCO2 | 158.588 | 39.1647 | 1.0774 | 3 | 1 | 17 | 26.19 |
OCCC12CC1NC(=S)N2 | OCCC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
C=CC1=COCCS1(=O)=O | C=CC1=COCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CC1CS(=O)(=O)N1CC#N | CC1CS(=O)(=O)N1CC#N | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 61.17 |
CC(N)=CC1=NSC=C1Cl | CC(N)=Cc1nscc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 174.656 | 44.9624 | 2.116 | 3 | 1 | 17 | 38.91 |
CC(=C)N(C(C)=C)C(N)=S | C=C(C)N(C(=C)C)C(N)=S | false | CC(C)C(C(C)C)C(C)C | 156.254 | 48.2524 | 1.5992 | 1 | 1 | 22 | 29.26 | |
CC1=C(Cl)C=C(N1)C1CN1 | Cc1[nH]c(C2CN2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1c[nH]c(C2CN2)c1 | 156.616 | 41.2834 | 1.62082 | 1 | 2 | 19 | 37.73 |
CC(=N)N(N)S(=O)(=O)C=C | C=CS(=O)(=O)N(N)C(C)=N | false | CCC(C)(C)C(C)C(C)C | 163.202 | 38.5439 | -0.36743 | 4 | 2 | 19 | 87.25 | |
CC(=CC1CN1)S(N)(=O)=O | CC(=CC1CN1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 82.1 |
CNC(C)(C)C1=CN=CS1 | CNC(C)(C)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 156.254 | 44.1997 | 1.5976 | 3 | 1 | 22 | 24.92 |
CNC1=C(C)C(C)=C(N)S1 | CNc1sc(N)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 156.254 | 47.7521 | 1.98884 | 3 | 2 | 22 | 38.05 |
O=S1(=O)CCN1C=CC#N | N#CC=CN1CCS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 158.182 | 35.2458 | -0.33092 | 3 | 0 | 16 | 61.17 |
CON=CS(=O)(=O)C#CC | CC#CS(=O)(=O)C=NOC | false | CCCCC(C)(C)CCC | 161.182 | 37.8708 | -0.0283 | 4 | 0 | 17 | 55.73 | |
NC1=CSC2=C1N=CC2=C | C=C1C=Nc2c(N)csc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2ccsc21 | 150.206 | 45.9174 | 2.0594 | 3 | 1 | 16 | 38.38 |
CC12CON=C1NC(=S)N2 | CC12CON=C1NC(=S)N2 | true | CC1CC2CCCC2(C)C1 | S=C1NC2=NOCC2N1 | 157.198 | 40.6614 | -0.4335 | 3 | 2 | 17 | 45.65 |
CN1C(=S)NC(=NO)C1=C | C=C1C(=NO)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
CNS(=O)(=O)ON=C(C)C | CNS(=O)(=O)ON=C(C)C | true | CCC(C)(C)CCC(C)C | 166.202 | 37.8475 | -0.137 | 4 | 1 | 20 | 67.76 | |
C=CN1C=CCNNC1=S | C=CN1C=CCNNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCNN1 | 155.226 | 44.9124 | 0.3383 | 2 | 2 | 19 | 27.3 |
OC1=CSN=C1C1CCN1 | Oc1csnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)ns1 | 156.21 | 39.1395 | 0.8831 | 4 | 2 | 18 | 45.15 |
CC1CN(C)C(=S)NC=C1 | CC1C=CNC(=S)N(C)C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 156.254 | 46.6677 | 0.9561 | 1 | 1 | 22 | 15.27 |
C1CNC2=C(OC1)SN=C2 | c1nsc2c1NCCCO2 | false | C1CCC2CCCC2CC1 | c1nsc2c1NCCCO2 | 156.21 | 40.7157 | 1.3375 | 4 | 1 | 18 | 34.15 |
NC1=CNC=C1S(O)(=O)=O | Nc1c[nH]cc1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 162.17 | 35.0197 | -0.1564 | 3 | 3 | 16 | 96.18 |
OS(=O)(=O)CC(C#C)C#N | C#CC(C#N)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 159.166 | 34.3516 | -0.35282 | 3 | 1 | 15 | 78.16 | |
CN1CC=CC=CS1(=O)=O | CN1CC=CC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CC=CCN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
OC1CCOC(=C)S1(=O)=O | C=C1OCCC(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1OCCCS1(=O)=O | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
N#CC1=CN2C=NSC2=N1 | N#Cc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
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