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=CS(=O)(=O)C(=O)C1CC1 | O=CS(=O)(=O)C(=O)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 162.166 | 33.4013 | -0.472 | 4 | 0 | 16 | 68.28 |
O=C1NC(=S)NC1CC#C | C#CCC1NC(=S)NC1=O | false | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 154.194 | 41.1144 | -0.6174 | 2 | 2 | 16 | 41.13 |
CS(=O)(=O)COCCC#C | C#CCCOCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.21 | 39.1128 | 0.0284 | 3 | 0 | 20 | 43.37 | |
NC1=C(C=CS1)C1CNC1 | Nc1sccc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CNC2)cs1 | 154.238 | 44.3421 | 1.0171 | 3 | 2 | 20 | 38.05 |
CCCCC1=C(O)N=CS1 | CCCCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.238 | 42.3908 | 2.1913 | 3 | 1 | 21 | 33.12 |
OCC(=O)CC1=NC=CS1 | O=C(CO)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 37.9108 | 0.247 | 4 | 1 | 17 | 50.19 |
O=C1CS(=O)(=O)CCC=C1 | O=C1C=CCCS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=C1C=CCCS(=O)(=O)C1 | 160.194 | 37.4178 | -0.0698 | 3 | 0 | 18 | 51.21 |
CC(O)CCC1=NSN=N1 | CC(O)CCc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 159.214 | 37.7058 | 0.2465 | 5 | 1 | 19 | 58.9 |
CC1CNNC(=O)S1(=O)=O | CC1CNNC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=C1NNCCS1(=O)=O | 164.186 | 34.9162 | -0.9825 | 4 | 2 | 18 | 75.27 |
CC1=NSC2=C1CC(O)C2 | Cc1nsc2c1CC(O)C2 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1CCC2 | 155.222 | 40.2658 | 0.91102 | 3 | 1 | 19 | 33.12 |
CC1(CC2=CSC=C12)C#C | C#CC1(C)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 148.23 | 44.208 | 2.1951 | 1 | 0 | 18 | 0 |
CC=CCC1=C(C)N=NS1 | CC=CCc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 154.238 | 43.164 | 1.96512 | 3 | 0 | 20 | 25.78 |
NCC1=C(CO)C(Cl)=CS1 | NCc1scc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 177.656 | 43.1432 | 1.3525 | 3 | 2 | 18 | 46.25 |
CC1NS(=O)(=O)C(=C)C1C | C=C1C(C)C(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCNS1(=O)=O | 161.226 | 39.8215 | 0.4577 | 2 | 1 | 21 | 46.17 |
CN1N=C(C#C)C(Cl)=C1C | C#Cc1nn(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 154.6 | 40.89 | 1.36322 | 2 | 0 | 17 | 17.82 |
N=CNC(=N)C1=CC=CS1 | N=CNC(=N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.21 | 43.0671 | 1.27014 | 3 | 3 | 17 | 59.73 |
O=C1SNN=C1C1CCC1 | O=c1s[nH]nc1C1CCC1 | false | CC1CCCC1C1CCC1 | O=c1s[nH]nc1C1CCC1 | 156.21 | 39.3267 | 1.0989 | 3 | 1 | 18 | 45.75 |
ClC1=CNC2=C1CN1CC21 | Clc1c[nH]c2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c([nH]1)C1CN1C2 | 154.6 | 38.9537 | 1.5384 | 1 | 1 | 17 | 18.8 |
CN(C(=C)CN)C(=S)NO | C=C(CN)N(C)C(=S)NO | false | CCC(C)C(C)C(C)CC | 161.23 | 43.4776 | -0.3457 | 3 | 3 | 21 | 61.52 | |
COCC(=O)C1=CSC=N1 | COCC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.194 | 38.3205 | 0.9722 | 4 | 0 | 17 | 39.19 |
ON1CCCN=CNC1=S | ON1CCCN=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=NCCCN1 | 159.214 | 42.2022 | -0.0159 | 3 | 2 | 19 | 47.86 |
CN1C2CCCC2S1(=O)=O | CN1C2CCCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CCCC21 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.38 |
CC1CN(N)C(=S)NC1=C | C=C1NC(=S)N(N)CC1C | false | CC1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 157.242 | 44.9311 | 0.2 | 2 | 2 | 21 | 41.29 |
CC1(N)CC1S(=O)(=O)NO | CC1(N)CC1S(=O)(=O)NO | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 166.202 | 34.8394 | -1.2153 | 4 | 3 | 20 | 92.42 |
CC(=CC=O)C1=CN=NS1 | CC(=CC=O)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CNCCNC1=CC=CS1 | CNCCNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.254 | 46.7354 | 1.3794 | 3 | 2 | 22 | 24.06 |
ClC1=COC2=C1CCC=C2 | Clc1coc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2occc2CC1 | 154.596 | 41.073 | 2.8924 | 1 | 0 | 17 | 13.14 |
ON=C1C=CS(=O)(=O)C=N1 | O=S1(=O)C=CC(=NO)N=C1 | false | CCC1CCC(C)(C)CC1 | N=C1C=CS(=O)(=O)C=N1 | 160.154 | 35.7733 | -0.2555 | 4 | 1 | 14 | 79.09 |
CC1=C(Cl)C(=O)N=CN=C1 | Cc1cncnc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccncn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC1NC1CC1=CC=NS1 | CC1NC1Cc1ccns1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CN2)sn1 | 154.238 | 42.2037 | 1.0459 | 3 | 1 | 20 | 34.83 |
COC1=C(SC=C1)C=NO | COc1ccsc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 40.2515 | 1.5648 | 4 | 1 | 17 | 41.82 |
NC1C2CC1C1=CSC=C21 | NC1C2CC1c1cscc12 | false | CC1C2CC1C1CCCC21 | c1scc2c1C1CC2C1 | 151.234 | 42.3934 | 1.6599 | 2 | 1 | 19 | 26.02 |
COS(=O)(=O)C1(O)CCC1 | COS(=O)(=O)C1(O)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
NC1C=CCC1S(O)(=O)=O | NC1C=CCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=CCCC1 | 163.198 | 37.069 | -0.47 | 3 | 2 | 19 | 80.39 |
CCC1=NS(=O)(=O)C=C1C | CCC1=NS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 159.21 | 40.4028 | 1.0846 | 2 | 0 | 19 | 46.5 |
CC1=CSC2=C1OC1CC21 | Cc1csc2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CC1O2 | 152.218 | 40.83 | 2.30482 | 2 | 0 | 18 | 9.23 |
ClC1=CNC2=C1OCCO2 | Clc1c[nH]c2c1OCCO2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)OCCO2 | 159.572 | 36.7927 | 1.4393 | 2 | 1 | 16 | 34.25 |
ONC=CC1=C(Cl)C=CO1 | ONC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.572 | 37.6742 | 1.8825 | 3 | 2 | 16 | 45.4 |
COCC1(O)CS(=O)(=O)C1 | COCC1(O)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 166.198 | 35.4796 | -1.2077 | 4 | 1 | 20 | 63.6 |
NS(=O)(=O)C(CO)=CC=C | C=CC=C(CO)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 38.473 | -0.6629 | 3 | 2 | 19 | 80.39 | |
C=C1CNC(=S)N1CC#C | C#CCN1C(=C)CNC1=S | false | CCCC1C(C)CCC1C | C=C1CNC(=S)N1 | 152.222 | 45.2797 | 0.3234 | 1 | 1 | 18 | 15.27 |
CC#CCOS(=O)(=O)C=O | CC#CCOS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 162.166 | 35.0723 | -0.4537 | 4 | 0 | 16 | 60.44 | |
COC1CC(C)(C)S1(=O)=O | COC1CC(C)(C)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
CC1(C)OC1CS(O)(=O)=O | CC1(C)OC1CS(=O)(=O)O | false | CC(C)(C)CC1CC1(C)C | C1CO1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 66.9 |
CC(CS(=O)(=O)C#N)C#C | C#CC(C)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 157.194 | 37.3968 | 0.15158 | 3 | 0 | 17 | 57.93 | |
CC1=C(C#C)N(N)C(=O)S1 | C#Cc1c(C)sc(=O)n1N | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 154.194 | 41.4014 | -0.08668 | 4 | 1 | 16 | 48.02 |
O=S1(=O)CC2CNCC1O2 | O=S1(=O)CC2CNCC1O2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CNCC1O2 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
CNC1(C)CC(O)S1(=O)=O | CNC1(C)CC(O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
COCC1=C2CNC2=NS1 | COCc1snc2c1CN2 | false | CCCC1CCC2CCC12 | c1snc2c1CN2 | 156.21 | 40.1537 | 1.215 | 4 | 1 | 18 | 34.15 |
CC1=C2N=C(N)SC2=CO1 | Cc1occ2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2cocc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCC(=N)N(C=O)C(N)=S | CCC(=N)N(C=O)C(N)=S | true | CCC(C)C(CC)C(C)C | 159.214 | 42.7061 | 0.07567 | 3 | 2 | 19 | 70.18 | |
CC1(C)C(N)S(=O)(=O)N1O | CC1(C)C(N)S(=O)(=O)N1O | true | CC1C(C)(C)C(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 34.5997 | -0.9156 | 4 | 2 | 20 | 83.63 |
N=C(NC=O)C1=NSC=C1 | N=C(NC=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.1424 | 0.21447 | 4 | 2 | 15 | 65.84 |
NC(C=C)C1=CNC=C1Cl | C=CC(N)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 156.616 | 42.9281 | 1.8539 | 1 | 2 | 19 | 41.81 |
CC1=NC(=CS1)C1CCC1 | Cc1nc(C2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CCC2)cs1 | 153.25 | 43.443 | 2.71902 | 2 | 0 | 21 | 12.89 |
C1OC2=C(OC=C1)C=CS2 | C1=COc2ccsc2OC1 | false | C1CCC2CCCC2CC1 | C1=COc2ccsc2OC1 | 154.19 | 39.582 | 2.033 | 3 | 0 | 16 | 18.46 |
CC1CC(=O)N(N)S1(=O)=O | CC1CC(=O)N(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1CCS(=O)(=O)N1 | 164.186 | 34.0322 | -1.1893 | 4 | 1 | 18 | 80.47 |
O=C(C1CC1)C1=NC=NS1 | O=C(c1ncns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ncns1)C1CC1 | 154.194 | 36.9635 | 1.1308 | 4 | 0 | 16 | 42.85 |
CC1=CC2=C(C1)SC=C2O | CC1=Cc2c(O)csc2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CC1=CC=C(Cl)C(CN)=C1 | Cc1ccc(Cl)c(CN)c1 | false | CCC1CC(C)CCC1C | c1ccccc1 | 155.628 | 44.0804 | 2.10712 | 1 | 1 | 20 | 26.02 |
NCC1=C(Cl)C=C(CO)O1 | NCc1oc(CO)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 161.588 | 37.5322 | 0.884 | 3 | 2 | 18 | 59.39 |
COC1=NSC=C1CCO | COc1nscc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.4558 | 0.6865 | 4 | 1 | 19 | 42.35 |
OC1C(=C)C(=N)NS1(=O)=O | C=C1C(=N)NS(=O)(=O)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NC1=N | 162.17 | 34.929 | -1.22873 | 4 | 3 | 16 | 90.25 |
S=C1NCC2CC(C#C)N12 | C#CC1CC2CNC(=S)N12 | false | CCC1CC2CCC(C)C12 | S=C1NCC2CCN12 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.27 |
OS(=O)(=O)C(=C)C=NN=C | C=NN=CC(=C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.17 | 38.7296 | 0.0743 | 4 | 1 | 16 | 79.09 | |
CN1C=CC2=C1SC=C2Cl | Cn1ccc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2ccsc2[nH]1 | 171.652 | 45.806 | 2.8932 | 2 | 0 | 16 | 4.93 |
C=CC1CC(=N)NC(=S)N1 | C=CC1CC(=N)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 155.226 | 45.1981 | 0.38607 | 2 | 3 | 19 | 47.91 |
CCN1CC1CS(O)(=O)=O | CCN1CC1CS(=O)(=O)O | false | CCC1CC1CC(C)(C)C | C1CN1 | 165.214 | 37.4506 | -0.4217 | 3 | 1 | 21 | 57.38 |
CC=NN=C1SC=C(C)S1 | CC=NN=c1scc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1sccs1 | 172.278 | 46.662 | 2.02442 | 4 | 0 | 18 | 24.72 |
NS(=O)(=O)C1C=CCC=C1 | NS(=O)(=O)C1C=CCC=C1 | true | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 159.21 | 39.7922 | 0.1596 | 2 | 1 | 19 | 60.16 |
CC1=C2CC(C#N)C2=NS1 | Cc1snc2c1CC2C#N | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 150.206 | 38.909 | 1.6148 | 3 | 0 | 16 | 36.68 |
O=S1(=O)NC(CO1)C1CC1 | O=S1(=O)NC(C2CC2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)NC(C2CC2)CO1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CON(C)C(=S)NC(C)=N | CON(C)C(=S)NC(C)=N | true | CCC(C)C(C)CC(C)C | 161.23 | 43.9064 | 0.35127 | 3 | 2 | 21 | 48.35 | |
NC1=NC(CC=C)=C(O)S1 | C=CCc1nc(N)sc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 42.0922 | 1.1594 | 4 | 2 | 18 | 59.14 |
CN1C=C(Cl)C2=C1CCC2 | Cn1cc(Cl)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)CCC2 | 155.628 | 42.448 | 2.1672 | 1 | 0 | 20 | 4.93 |
CC1C2CC1C1=C2SC=N1 | CC1C2CC1c1scnc12 | false | CC1C2CC1C1CCCC21 | c1nc2c(s1)C1CC2C1 | 151.234 | 41.377 | 2.3637 | 2 | 0 | 19 | 12.89 |
O=S1(=O)C2CNC1C2C#C | C#CC1C2CNC1S2(=O)=O | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2CNC1C2 | 157.194 | 36.8215 | -1.0379 | 3 | 1 | 17 | 46.17 |
CC1=CC2=C(O1)SC=C2C | Cc1cc2c(C)csc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 152.218 | 43.565 | 3.11114 | 2 | 0 | 18 | 13.14 |
COC1CS(=O)(=O)C1CO | COC1CS(=O)(=O)C1CO | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 166.198 | 35.4576 | -1.2093 | 4 | 1 | 20 | 63.6 |
COC(C(C)=C)S(C)(=O)=O | C=C(C)C(OC)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.4548 | 0.5796 | 3 | 0 | 22 | 43.37 | |
O=S1(=O)C=CC2=NC=CN12 | O=S1(=O)C=Cc2nccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2nccn21 | 156.166 | 35.5788 | 0.0453 | 4 | 0 | 14 | 51.96 |
NC1=CSC(=C1)C(=C)C=C | C=CC(=C)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
CC1=CC=C2SC=C(O)N12 | Cc1ccc2scc(O)n12 | false | CC1CCC2CCC(C)C12 | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
C#CC1COC2=C1SC=C2 | C#CC1COc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 150.202 | 41.388 | 1.8573 | 2 | 0 | 16 | 9.23 |
CCS(=O)(=O)C(C)=NN=C | C=NN=C(C)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 162.214 | 42.1188 | 0.4551 | 4 | 0 | 20 | 58.86 | |
CN1C(CC#C)CNC1=S | C#CCC1CNC(=S)N1C | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 154.238 | 45.6017 | 0.1982 | 1 | 1 | 20 | 15.27 |
CC(C#C)S(=O)(=O)CC=C | C#CC(C)S(=O)(=O)CC=C | false | CCCC(C)(C)C(C)CC | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 | |
CN1C(C=C)C(=O)NC1=S | C=CC1C(=O)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 156.21 | 42.4887 | -0.1125 | 2 | 1 | 18 | 32.34 |
CC(CO)NC1=CN=NS1 | CC(CO)Nc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 159.214 | 40.0795 | 0.3308 | 5 | 2 | 19 | 58.04 |
C#CC1=NSN=C1C1CC1 | C#Cc1nsnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CC1 | 150.206 | 39.819 | 1.3968 | 3 | 0 | 16 | 25.78 |
C=CC1CS(=O)(=O)NC1=O | C=CC1CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)N1 | 161.182 | 35.6165 | -0.7518 | 3 | 1 | 17 | 63.24 |
CC1=CN(CC#N)SC1=O | Cc1cn(CC#N)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 154.194 | 38.929 | 0.7418 | 4 | 0 | 16 | 45.79 |
OC1=C2N3CC(C3)C2=CS1 | Oc1scc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CN2C1 | 153.206 | 40.9378 | 1.3709 | 3 | 1 | 17 | 23.47 |
CC1CC2=C(O)SC(=O)N12 | CC1Cc2c(O)sc(=O)n21 | false | CC1CC(C)C2C(C)CC12 | O=c1scc2n1CC2 | 157.194 | 38.6588 | 0.7325 | 4 | 1 | 17 | 42.23 |
NN=C1CCC2=CSN=C12 | NN=C1CCc2csnc21 | false | CCC1CCC2CCCC12 | N=C1CCc2csnc21 | 153.21 | 41.1594 | 0.7521 | 4 | 1 | 17 | 51.27 |
CNN1CS(=O)(=O)CC1=N | CNN1CS(=O)(=O)CC1=N | true | CCC1CC(C)(C)CC1C | N=C1CS(=O)(=O)CN1 | 163.202 | 37.2792 | -1.21403 | 4 | 2 | 19 | 73.26 |
CNN1SC(C)=C(C)C1=O | CNn1sc(C)c(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.3377 | 0.69994 | 4 | 1 | 20 | 34.03 |
O=S1(=O)CC2OC2C=NN1 | O=S1(=O)CC2OC2C=NN1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2OC2C=NN1 | 162.17 | 34.0755 | -1.3274 | 4 | 1 | 16 | 71.06 |
CCC1=CN=C2C=CSN12 | CCc1cnc2ccsn12 | false | CCC1CCC2CCCC12 | c1cn2sccc2n1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
NCCC1NS(=O)(=O)C1O | NCCC1NS(=O)(=O)C1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
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