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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(O)OC(C)=C1Cl | CCc1c(O)oc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 160.6 | 39.4978 | 2.50942 | 2 | 1 | 19 | 33.37 |
COS(=O)(=O)C1OC1C=C | C=CC1OC1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CO1 | 164.182 | 34.7868 | -0.1265 | 4 | 0 | 18 | 55.9 |
OC1CN2C(=O)SC=C2C1 | O=c1scc2n1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | O=c1scc2n1CCC2 | 157.194 | 38.2898 | -0.1732 | 4 | 1 | 17 | 42.23 |
CC1CC2CCN2C(=S)N1 | CC1CC2CCN2C(=S)N1 | true | CC1CC(C)C2CCC2C1 | S=C1NCCC2CCN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.27 |
CC12CN1C=NOS2(=O)=O | CC12CN1C=NOS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)ON=CN2CC21 | 162.17 | 33.6078 | -0.6785 | 5 | 0 | 16 | 58.74 |
NCC1CN1S(=O)(=O)C=C | C=CS(=O)(=O)N1CC1CN | false | CCC1CC1C(C)(C)CC | C1CN1 | 162.214 | 38.6652 | -0.8974 | 3 | 1 | 20 | 63.17 |
O1C=NC2=CSC=C2C=N1 | C1=NOC=Nc2cscc21 | false | C1CCC2CCCC2CC1 | C1=NOC=Nc2cscc21 | 152.178 | 41.15 | 1.772 | 4 | 0 | 14 | 33.95 |
CN1C(=N)SC(C#C)=C1N | C#Cc1sc(=N)n(C)c1N | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 153.21 | 41.4921 | 0.12957 | 4 | 2 | 17 | 54.8 |
O=CN1N=CCCS1(=O)=O | O=CN1N=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 162.17 | 34.7988 | -0.8359 | 4 | 0 | 16 | 66.81 |
NCC1=C(N)C(Cl)=C(N)S1 | NCc1sc(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.66 | 46.0452 | 1.0246 | 4 | 3 | 18 | 78.06 |
NN=C1CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC1=NN | false | CCC1CC(C)(C)CC1C | C=C1OS(=O)(=O)CC1=N | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
NNS(=O)(=O)C=CC1CN1 | NNS(=O)(=O)C=CC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.202 | 37.1736 | -1.735 | 4 | 3 | 19 | 94.13 |
CC1C2CNC1S(=O)(=O)C2 | CC1C2CNC1S(=O)(=O)C2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2CNC1C2 | 161.226 | 38.2315 | -0.4036 | 3 | 1 | 21 | 46.17 |
COCC(NC(N)=S)C#C | C#CC(COC)NC(N)=S | false | CCCC(CC)CC(C)C | 158.226 | 44.4181 | -0.5322 | 2 | 2 | 20 | 47.28 | |
CC12CC1CS(=O)(=O)NC2 | CC12CNS(=O)(=O)CC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2CC2CN1 | 161.226 | 38.0035 | -0.0544 | 2 | 1 | 21 | 46.17 |
NC(=N)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(=N)N | false | CCC1CCCC1C(C)C | c1cscn1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
NC1C(O)C1C1=CSN=N1 | NC1C(O)C1c1csnn1 | false | CC1C(C)C1C1CCCC1 | c1snnc1C1CC1 | 157.198 | 36.6322 | -0.6765 | 5 | 2 | 17 | 72.03 |
CCC=CS(=O)(=O)N(C)O | CCC=CS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
NC1=CS(=O)(=O)NC2CC12 | NC1=CS(=O)(=O)NC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)C=CC2CC2N1 | 160.198 | 36.2209 | -0.892 | 3 | 2 | 18 | 72.19 |
CC1CS(=O)(=O)C1CCO | CC1CS(=O)(=O)C1CCO | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
CC(O)(CO)C1=CSC=C1 | CC(O)(CO)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 158.222 | 40.9756 | 0.9479 | 3 | 2 | 20 | 40.46 |
CC#CCC1=CSC(=O)N1 | CC#CCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
CC1(C)CNCCS1(=O)=O | CC1(C)CNCCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCNCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC1C2OC2C2=CSC=C12 | CC1c2cscc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1scc2c1CC1OC21 | 152.218 | 40.348 | 2.3051 | 2 | 0 | 18 | 12.53 |
CC=CC1=C(N)C(O)=CS1 | CC=Cc1scc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
CCC(=O)C1=C(C)SC=N1 | CCC(=O)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 41.4725 | 2.04422 | 3 | 0 | 19 | 29.96 |
CC1=CSC(N1)=NC=NO | Cc1csc(=NC=NO)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.2482 | 0.70282 | 3 | 2 | 17 | 60.74 |
OCC1C(O)C2=CSN=C12 | OCC1c2nscc2C1O | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 157.194 | 36.9006 | 0.266 | 4 | 2 | 17 | 53.35 |
CC#CCNC1=CSC=C1 | CC#CCNc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 46.2587 | 2.1833 | 2 | 1 | 19 | 12.03 |
OS(=O)(=O)C12CC1CCN2 | O=S(=O)(O)C12CC1CCN2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CC2N1 | 163.198 | 35.0063 | -0.4163 | 3 | 2 | 19 | 66.4 |
NC(=O)C1=C(N)SC(N)=C1 | NC(=O)c1cc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.198 | 41.6617 | 0.0114 | 4 | 3 | 17 | 95.13 |
ClC1=COC2=C1C1OC1C2 | Clc1coc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(o1)CC1OC21 | 156.568 | 35.036 | 1.929 | 2 | 0 | 15 | 25.67 |
CC(C)(C)C1=C(N)N=NS1 | CC(C)(C)c1snnc1N | false | CC1CCCC1C(C)(C)C | c1csnn1 | 157.242 | 43.0214 | 1.4178 | 4 | 1 | 21 | 51.8 |
CC(C)C(N)C1=CC=NS1 | CC(C)C(N)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 43.8804 | 1.7989 | 3 | 1 | 22 | 38.91 |
OC(C=C)C1=NSC=C1O | C=CC(O)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
CC1(C)NS(=O)(=O)CC1O | CC1(C)NS(=O)(=O)CC1O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
C=CNC(=N)S(=O)(=O)C#C | C#CS(=O)(=O)C(=N)NC=C | false | CCCC(C)C(C)(C)CC | 158.182 | 38.8122 | -0.34023 | 3 | 2 | 16 | 70.02 | |
OC1=CSN2C(=N)CN=C12 | N=C1CN=C2C(O)=CSN12 | false | CC1CCC2C(C)CCC12 | N=C1CN=C2C=CSN12 | 155.182 | 40.1705 | 0.73897 | 4 | 2 | 15 | 59.68 |
CC1=C2CCC(=C)C2=NS1 | C=C1CCc2c1nsc2C | false | CC1CCC2C(C)CCC12 | C=C1CCc2csnc21 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
CN1CC1C1=C(O)SC=C1 | CN1CC1c1ccsc1O | false | CC1CCCC1C1CC1C | c1cc(C2CN2)cs1 | 155.222 | 41.3548 | 1.4402 | 3 | 1 | 19 | 23.24 |
CCC(=C)OC1=CSN=C1 | C=C(CC)Oc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC1=CNC(=C1)S(N)(=O)=O | Cc1c[nH]c(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 160.198 | 36.9029 | -0.02948 | 2 | 2 | 18 | 75.95 |
CC1OC1S(=O)(=O)N(C)N | CC1OC1S(=O)(=O)N(C)N | true | CC1CC1C(C)(C)C(C)C | C1CO1 | 166.202 | 35.2052 | -1.1335 | 4 | 1 | 20 | 75.93 |
N=C1SN2OC=CCC2=N1 | N=c1nc2n(s1)OC=CC2 | false | CC1CC2CCCCC2C1 | N=c1nc2n(s1)OC=CC2 | 155.182 | 35.3827 | -0.07753 | 5 | 1 | 15 | 50.9 |
CON=C1N(C)NC=C1Cl | CON=c1c(Cl)c[nH]n1C | false | CCCC1C(C)CCC1C | N=c1cc[nH][nH]1 | 161.592 | 37.3457 | 0.4687 | 3 | 1 | 18 | 42.31 |
NC(=S)NC(=O)CCC#C | C#CCCC(=O)NC(N)=S | false | CCCCC(C)CC(C)C | 156.21 | 42.9951 | -0.2404 | 2 | 2 | 18 | 55.12 | |
COC(C)(C)S(=O)(=O)CO | COC(C)(C)S(=O)(=O)CO | true | CCC(C)(C)C(C)(C)CC | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CS(=O)(=O)C=C(N)CC=C | C=CCC(N)=CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.226 | 41.9282 | 0.4072 | 3 | 1 | 21 | 60.16 | |
NS(=O)(=O)CCC#CC#C | C#CC#CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 157.194 | 39.2002 | -0.6984 | 2 | 1 | 17 | 60.16 | |
CC1=C(C#C)C(C=O)=CS1 | C#Cc1c(C=O)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
CN1C2CCC2CNC1=S | CN1C(=S)NCC2CCC21 | false | CC1CCC2CCC2C1C | S=C1NCC2CCC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
NC1=NSN(C2CC2)C1=O | Nc1nsn(C2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1cnsn1C1CC1 | 157.198 | 39.0574 | 0.2219 | 5 | 1 | 17 | 60.91 |
CNN=CC(C)S(O)(=O)=O | CNN=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.202 | 38.5623 | -0.5321 | 4 | 2 | 20 | 78.76 | |
CC1C2OC3=NSC=C3C12 | CC1C2Oc3nscc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1C1CC1O2 | 153.206 | 38.435 | 1.6374 | 3 | 0 | 17 | 22.12 |
C=C1OCC2(CO2)S1(=O)=O | C=C1OCC2(CO2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1OCC2(CO2)S1(=O)=O | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 55.9 |
CCN1CC1S(=O)(=O)CC | CCN1CC1S(=O)(=O)CC | true | CCC1CC1C(C)(C)CC | C1CN1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.15 |
NC(=N)C1CCOS1(=O)=O | N=C(N)C1CCOS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCCO1 | 164.186 | 35.1909 | -0.95893 | 4 | 2 | 18 | 93.24 |
NC1=C(N=CS1)C1CCN1 | Nc1scnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1nc(C2CCN2)cs1 | 155.226 | 41.8871 | 0.7597 | 4 | 2 | 19 | 50.94 |
CC1(C)CC=CS(=O)(=O)O1 | CC1(C)CC=CS(=O)(=O)O1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
ClC1=CN(SC1=O)C1CC1 | O=c1sn(C2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | O=c1ccn(C2CC2)s1 | 175.64 | 41.86 | 1.8981 | 3 | 0 | 16 | 22 |
CC1=CC2CN2CS1(=O)=O | CC1=CC2CN2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)C=CC2CN2C1 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CCCON1C=NSC1=N | CCCOn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 159.214 | 37.6967 | 0.26267 | 5 | 1 | 19 | 50.9 |
CC(C1(C)CN1)S(N)(=O)=O | CC(C1(C)CN1)S(N)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 82.1 |
CC(=NN)C#CS(O)(=O)=O | CC(C#CS(=O)(=O)O)=NN | false | CCC(C)CCC(C)(C)C | 162.17 | 36.621 | -0.8303 | 4 | 2 | 16 | 92.75 | |
NC(C#C)C1=NSC(=O)N1 | C#CC(N)c1nsc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 155.182 | 38.4961 | -0.5356 | 4 | 2 | 15 | 71.77 |
CN=C1SC(C=C)=CN1N | C=Cc1cn(N)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.226 | 44.0374 | 0.4369 | 4 | 1 | 19 | 43.31 |
COC1=CNC2=C1SN=N2 | COc1c[nH]c2nnsc12 | false | CCC1CCC2CCCC12 | c1cc2snnc2[nH]1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CC1=C(O)C(=CS1)N1CC1 | Cc1scc(N2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)cs1 | 155.222 | 42.9338 | 1.58212 | 3 | 1 | 19 | 23.24 |
CC1=CSC2=NC=C(C)N12 | Cc1cnc2scc(C)n12 | false | CC1CCC2CCC(C)C12 | c1cn2ccsc2n1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
OC1=CC(C2CC2)=C(O)S1 | Oc1cc(C2CC2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)cs1 | 156.206 | 39.6236 | 2.0367 | 3 | 2 | 18 | 40.46 |
CC12NC1S(=O)(=O)NC2=C | C=C1NS(=O)(=O)C2NC12C | false | CC1CC(C)(C)C2CC12C | C=C1NS(=O)(=O)C2NC12 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 68.11 |
COC1CNS(=O)(=O)C1C | COC1CNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 55.4 |
C=CC1=C(CC#C)N=NS1 | C#CCc1nnsc1C=C | false | CCCC1CCCC1CC | c1csnn1 | 150.206 | 42.537 | 1.3568 | 3 | 0 | 16 | 25.78 |
O=S1(=O)OC2=COCC2=C1 | O=S1(=O)C=C2COC=C2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2COC=C2O1 | 160.15 | 32.1228 | 0.1019 | 4 | 0 | 14 | 52.6 |
O=S1(=O)NC2CNCCC12 | O=S1(=O)NC2CNCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2CNCCC21 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 58.2 |
NN1SC(=NO)C(=C1)C#C | C#Cc1cn(N)sc1=NO | false | CCC1CC(C)CC1CC | N=c1cc[nH]s1 | 155.182 | 37.7439 | -0.4654 | 5 | 2 | 15 | 63.54 |
ClC1=CN2N=CCCC2=C1 | Clc1cc2n(c1)N=CCC2 | false | CC1CC2CCCCC2C1 | C1=Nn2cccc2CC1 | 154.6 | 41.653 | 1.9216 | 2 | 0 | 17 | 17.29 |
CN(C=O)C(=S)NCC=C | C=CCNC(=S)N(C)C=O | false | CCCCC(C)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
CC1CNCC2=C1SC=C2 | CC1CNCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCNC2 | 153.25 | 44.4407 | 1.9548 | 2 | 1 | 21 | 12.03 |
NC1=C(C=C)S(=O)(=O)CC1 | C=CC1=C(N)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CN(C)S(=O)(=O)CC(N)=N | CN(C)S(=O)(=O)CC(=N)N | false | CC(C)CC(C)(C)C(C)C | 165.218 | 39.3879 | -1.18623 | 3 | 2 | 21 | 87.25 | |
NC1=CC2=C(CNC2=O)S1 | Nc1cc2c(s1)CNC2=O | false | CC1CC2CCC(C)C2C1 | O=C1NCc2sccc21 | 154.194 | 39.9016 | 0.5737 | 3 | 2 | 16 | 55.12 |
CC(=NN)C1CS(=O)(=O)O1 | CC(=NN)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
CS(=O)(=O)N=C1NC=CN1 | CS(=O)(=O)N=c1[nH]cc[nH]1 | false | CC(C)(C)CC1CCCC1 | N=c1[nH]cc[nH]1 | 161.186 | 35.5502 | -0.7969 | 2 | 2 | 17 | 78.08 |
C=CC1NS(=O)(=O)C1C#N | C=CC1NS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 158.182 | 35.4415 | -0.63382 | 3 | 1 | 16 | 69.96 |
O=S1(=O)C=C2CCOC2=N1 | O=S1(=O)C=C2CCOC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CCOC2=N1 | 159.166 | 35.0068 | 0.0325 | 3 | 0 | 15 | 55.73 |
CS(=O)(=O)C(C=O)=C(N)N | CS(=O)(=O)C(C=O)=C(N)N | true | CCC(C(C)C)C(C)(C)C | 164.186 | 36.3086 | -1.6836 | 5 | 2 | 18 | 103.25 | |
CNC(=S)NC(CN)C=C | C=CC(CN)NC(=S)NC | false | CCC(C)CC(CC)CC | 159.258 | 47.8328 | -0.4064 | 2 | 3 | 23 | 50.08 | |
CC(CN)C1=CN=C(C)S1 | Cc1ncc(C(C)CN)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
C#CC1CN2SN=CC2=N1 | C#CC1CN2SN=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=NSN2CCN=C12 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
NC1=CC(Cl)=C2OCC2=C1 | Nc1cc(Cl)c2c(c1)CO2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CO2 | 155.584 | 40.1964 | 1.8146 | 2 | 1 | 16 | 35.25 |
CNC1=CN=CC(Cl)=C1C | CNc1cncc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
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 | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
CCS(=O)(=O)NC(C)C=O | CCS(=O)(=O)NC(C)C=O | true | CCC(C)CC(C)(C)CC | 165.214 | 38.1225 | -0.4869 | 3 | 1 | 21 | 63.24 | |
NC1=CSC(CON=C)=N1 | C=NOCc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.8644 | 0.8575 | 5 | 1 | 17 | 60.5 |
CN=C1NC(=O)NC=C1Cl | CN=c1[nH]c(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | N=c1cc[nH]c(=O)[nH]1 | 159.576 | 37.9104 | -0.1131 | 2 | 2 | 16 | 61.01 |
C=C1COCCS(=O)(=O)O1 | C=C1COCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | C=C1COCCS(=O)(=O)O1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CC1CC=C(CO)S1(=O)=O | CC1CC=C(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC1CN=C2NSC(=O)N12 | CC1CN=C2NSC(=O)N21 | false | CC1CCC2CCC(C)C12 | O=C1SNC2=NCCN12 | 157.198 | 39.7257 | 0.4179 | 4 | 1 | 17 | 44.7 |
CCNC1=CN(N)SC1=O | CCNc1cn(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
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