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=C2NN=CN2C=C1Cl | Cc1c(Cl)cn2cn[nH]c12 | false | CC1CC2CCCC2C1C | c1cc2[nH]ncn2c1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
CNCC1=C(C)SC(N)=C1 | CNCc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
OCC1=CSC(=N)N1N=C | C=Nn1c(CO)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.198 | 39.0335 | -0.01493 | 5 | 2 | 17 | 61.37 |
CS(=O)(=O)C1=NC(=O)C=C1 | CS(=O)(=O)C1=NC(=O)C=C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1C=CC=N1 | 159.166 | 36.4258 | -0.4741 | 3 | 0 | 15 | 63.57 |
OCC#CCC1=NSN=N1 | OCC#CCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 155.182 | 36.2698 | -0.5287 | 5 | 1 | 15 | 58.9 |
CC(O)C(C)(C)S(N)(=O)=O | CC(O)C(C)(C)S(N)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 167.23 | 38.867 | -0.5657 | 3 | 2 | 23 | 80.39 | |
CCC1NC1S(=O)(=O)NC | CCC1NC1S(=O)(=O)NC | true | CCC1CC1C(C)(C)CC | C1CN1 | 164.23 | 38.9822 | -0.7565 | 3 | 2 | 22 | 68.11 |
NC(CO)C1=C(N)C=CS1 | Nc1ccsc1C(N)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.226 | 42.7456 | 0.3224 | 4 | 3 | 20 | 72.27 |
CCC(=C)NS(=O)(=O)OC | C=C(CC)NS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 165.214 | 38.4955 | 0.3909 | 3 | 1 | 21 | 55.4 | |
CN1CCCN(C=O)C1=S | CN1CCCN(C=O)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCCN1 | 158.226 | 42.615 | 0.0652 | 2 | 0 | 20 | 23.55 |
CCN1SC(=CC1=O)C#N | CCn1sc(C#N)cc1=O | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 154.194 | 38.968 | 0.80138 | 4 | 0 | 16 | 45.79 |
NCC(O)(C=C)S(N)(=O)=O | C=CC(O)(CN)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 166.202 | 37.3084 | -1.8918 | 4 | 3 | 20 | 106.41 | |
CCNCCC1=NC=NS1 | CCNCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
CN1C=NS(=O)(=O)CC1=O | CN1C=NS(=O)(=O)CC1=O | true | CC1CCC(C)(C)CC1C | O=C1CS(=O)(=O)N=CN1 | 162.17 | 35.0488 | -1.1835 | 3 | 0 | 16 | 66.81 |
OCCCC1=CC(Cl)=CO1 | OCCCc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 160.6 | 39.1248 | 1.8579 | 2 | 1 | 19 | 33.37 |
N#CC=COC1=CSN=C1 | N#CC=COc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.178 | 37.495 | 1.55918 | 4 | 0 | 14 | 45.91 |
COCC1CC(O)S1(=O)=O | COCC1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
O=C1OC=CC2=C1SC=C2 | O=c1occc2ccsc12 | false | CC1CCCC2CCCC12 | O=c1occc2ccsc12 | 152.174 | 40.361 | 1.8545 | 3 | 0 | 14 | 30.21 |
COC(C)C1=CC(=O)SN1 | COC(C)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
O=C1SN2NCC=CC2=N1 | O=c1nc2n(s1)NCC=C2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)NCC=C2 | 155.182 | 39.6357 | -0.1249 | 5 | 1 | 15 | 46.92 |
CN1CC2=C(SN=C12)C#C | C#Cc1snc2c1CN2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CN2 | 150.206 | 42.156 | 1.0742 | 3 | 0 | 16 | 16.13 |
NC(=S)N1CC(=O)CC=N1 | NC(=S)N1CC(=O)CC=N1 | true | CC1CCCC(C(C)C)C1 | O=C1CC=NNC1 | 157.198 | 41.6074 | -0.5094 | 3 | 1 | 17 | 58.69 |
OC1=CSC(C#N)=C1C#C | C#Cc1c(O)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.174 | 38.6338 | 1.30668 | 3 | 1 | 13 | 44.02 |
CCOCC1=NC(C)=NS1 | CCOCc1nc(C)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 158.226 | 39.976 | 1.38302 | 4 | 0 | 20 | 35.01 |
C=C1NC(=N)S(=O)(=O)CO1 | C=C1NC(=N)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | C=C1NC(=N)S(=O)(=O)CO1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1=NSN=C1C(C)(C)C | Cc1nsnc1C(C)(C)C | false | CC1CCCC1C(C)(C)C | c1cnsn1 | 156.254 | 43.346 | 2.14402 | 3 | 0 | 22 | 25.78 |
CCC#CC1=NSC(=O)O1 | CCC#Cc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 155.178 | 37.819 | 0.8578 | 4 | 0 | 15 | 43.1 |
CN1C(=N)SC=C1C1CC1 | Cn1c(C2CC2)csc1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]c(C2CC2)cs1 | 154.238 | 41.1197 | 1.44347 | 3 | 1 | 20 | 28.78 |
CC(C)ON(C=C)C(N)=S | C=CN(OC(C)C)C(N)=S | false | CCC(CC(C)C)C(C)C | 160.242 | 45.0424 | 1.0155 | 2 | 1 | 22 | 38.49 | |
O=CNC(=S)N1C=CC=C1 | O=CNC(=S)n1cccc1 | false | CCCC(C)C1CCCC1 | c1cc[nH]c1 | 154.194 | 41.6277 | 0.3671 | 3 | 1 | 16 | 34.03 |
CC(CO)=CC1=NC=NS1 | CC(=Cc1ncns1)CO | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CC(C)(CN)C1=CC=CS1 | CC(C)(CN)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.3994 | 1.9844 | 2 | 1 | 23 | 26.02 |
CC12CN1N=CS(=O)(=O)C2 | CC12CN1N=CS(=O)(=O)C2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)C=NN2CC2C1 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.51 |
NC1=C(CC#C)C(Cl)=CN1 | C#CCc1c(Cl)c[nH]c1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 154.6 | 42.7521 | 1.426 | 1 | 2 | 17 | 41.81 |
CNC1=CN=C(CC=C)S1 | C=CCc1ncc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 45.5617 | 1.9133 | 3 | 1 | 20 | 24.92 |
ONC(=O)CC1=CSC=C1 | O=C(Cc1ccsc1)NO | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.194 | 37.9522 | 0.796 | 3 | 2 | 17 | 49.33 |
CC(O)CC1=CSC=C1N | CC(O)Cc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 44.1162 | 1.2536 | 3 | 2 | 21 | 46.25 |
CN(C)C(=S)NC1CCC1 | CN(C)C(=S)NC1CCC1 | true | CC(C)C(C)CC1CCC1 | C1CCC1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
CC1=C2OS(=O)(=O)C2=NN1 | Cc1[nH]nc2c1OS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Oc2c[nH]nc21 | 160.154 | 31.1385 | -0.20078 | 4 | 1 | 14 | 72.05 |
CC1OC1(C)S(=O)(=O)C#N | CC1OC1(C)S(=O)(=O)C#N | true | CCC(C)(C)C1(C)CC1C | C1CO1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 70.46 |
CC=NOS(=O)(=O)N(C)C | CC=NOS(=O)(=O)N(C)C | true | CCCCC(C)(C)C(C)C | 166.202 | 37.8578 | -0.1849 | 4 | 0 | 20 | 58.97 | |
COC1=C(C)C(C)=C(N)S1 | COc1sc(N)c(C)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 44.7574 | 1.95574 | 3 | 1 | 21 | 35.25 |
CN1CC(=C)C2=C1N=CS2 | C=C1CN(C)c2ncsc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2ncsc21 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
CC(CC1=CSC=N1)=NN | CC(Cc1cscn1)=NN | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 43.1144 | 1.0202 | 4 | 1 | 19 | 51.27 |
NC(=S)N1CCN=C1C=O | NC(=S)N1CCN=C1C=O | true | CCC1CCCC1C(C)C | C1=NCCN1 | 157.198 | 41.8574 | -0.857 | 3 | 1 | 17 | 58.69 |
O=C1CCN1C1=NSC=N1 | O=C1CCN1c1ncsn1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1ncsn1 | 155.182 | 36.879 | 0.2748 | 4 | 0 | 15 | 46.09 |
CC1=C(Cl)C(C#N)=C(C)N1 | Cc1[nH]c(C)c(C#N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 39.9917 | 2.15662 | 1 | 1 | 17 | 39.58 |
C1CN1C1=C2CCC2=NS1 | C1Cc2c1nsc2N1CC1 | false | C1CC1C1CCC2CCC21 | C1Cc2c1nsc2N1CC1 | 152.222 | 41.735 | 1.0617 | 3 | 0 | 18 | 15.9 |
CS(=O)(=O)OCC(=O)C=C | C=CC(=O)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CCN1C=NC2=C1C=CS2 | CCn1cnc2sccc21 | false | CCC1CCC2CCCC12 | c1nc2sccc2[nH]1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CC(CN)S(=O)(=O)NC=N | CC(CN)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 165.218 | 39.3556 | -1.13993 | 4 | 3 | 21 | 96.04 | |
CCCN(CC=C)C(N)=S | C=CCN(CCC)C(N)=S | false | CCCC(CCC)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
COC1=CSN=C1C(C)C | COc1csnc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
CCS(=O)(=O)NC1CC1O | CCS(=O)(=O)NC1CC1O | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CNC1=NC=CC(Cl)=C1Cl | CNc1nccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 177.034 | 43.8037 | 2.4301 | 2 | 1 | 16 | 24.92 |
NC1C=CC2=C1C(=O)NS2 | NC1C=Cc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CC=C2 | 154.194 | 40.9021 | 0.463 | 3 | 2 | 16 | 58.88 |
NNC1=NSC(CC#C)=C1 | C#CCc1cc(NN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.21 | 42.4611 | 0.6044 | 4 | 2 | 17 | 50.94 |
CC1=CC(Cl)=C(Cl)C=C1O | Cc1cc(Cl)c(Cl)cc1O | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
NS(=O)(=O)C#CC=CC#N | N#CC=CC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 156.166 | 35.6362 | -0.68442 | 3 | 1 | 14 | 83.95 | |
O=C1NC(=NS1)C1CCN1 | O=c1[nH]c(C2CCN2)ns1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(C2CCN2)ns1 | 157.198 | 38.0954 | -0.1342 | 4 | 2 | 17 | 57.78 |
CCC1=C(SC=N1)C(C)O | CCc1ncsc1C(C)O | false | CCC1CCCC1C(C)C | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
COC1CCC2=CSC=C12 | COC1CCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 9.23 |
CC=C(NC=O)S(N)(=O)=O | CC=C(NC=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.186 | 36.0639 | -1.1178 | 3 | 2 | 18 | 89.26 | |
C=CC12CN1S(=O)(=O)OC2 | C=CC12COS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CN21 | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.38 |
CC1CCC2OC2S1(=O)=O | CC1CCC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CCCC2OC21 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 46.67 |
CNCCC1=NC(=O)NS1 | CNCCc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 159.214 | 40.3654 | -0.4067 | 4 | 2 | 19 | 57.78 |
CCCCC1=NSN=C1N | CCCCc1nsnc1N | false | CCCCC1CCCC1C | c1cnsn1 | 157.242 | 42.9334 | 1.4629 | 4 | 1 | 21 | 51.8 |
O=S1(=O)CCOCC2CC12 | O=S1(=O)CCOCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCOCC2CC21 | 162.21 | 36.5008 | -0.1801 | 3 | 0 | 20 | 43.37 |
CN1OC2=CSC=C2C1=O | Cn1oc2cscc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]oc2cscc12 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
NN=CC(O)C1=CSN=C1 | NN=CC(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.7532 | 0.121 | 5 | 2 | 17 | 71.5 |
COCCC1=NSC=C1O | COCCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.3588 | 1.0376 | 4 | 1 | 19 | 42.35 |
CC=C1C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)C1=CC | false | CCC1C(C)CCC1(C)C | C=C1OCS(=O)(=O)C1=C | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
C=C1NS(=O)(=O)CN1C=N | C=C1NS(=O)(=O)CN1C=N | true | CCC1CC(C)(C)CC1C | C=C1NCS(=O)(=O)N1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CC(=C)C(=O)C1=NC=NS1 | C=C(C)C(=O)c1ncns1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CN1C(=O)SC(C)=C1C#N | Cc1sc(=O)n(C)c1C#N | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 154.194 | 39.012 | 0.6269 | 4 | 0 | 16 | 45.79 |
CC(C)C(O)CS(N)(=O)=O | CC(C)C(O)CS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 167.23 | 38.819 | -0.7082 | 3 | 2 | 23 | 80.39 | |
NC1=C(Cl)C=C(CCO)S1 | Nc1sc(CCO)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 177.656 | 44.5312 | 1.5185 | 3 | 2 | 18 | 46.25 |
C=C(CC1=CN=CS1)C#C | C#CC(=C)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 149.218 | 43.791 | 1.875 | 2 | 0 | 17 | 12.89 |
NC(=S)NC=CC1CCN1 | NC(=S)NC=CC1CCN1 | true | CC(C)CCCC1CCC1 | C1CNC1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1=NSC(CNN=C)=C1 | C=NNCc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 43.2397 | 1.15672 | 4 | 1 | 19 | 37.28 |
CNC(=O)C1=CC(N)=CS1 | CNC(=O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 42.1216 | 0.6899 | 3 | 2 | 18 | 55.12 |
CC#CC1=NSC(O)=C1N | CC#Cc1nsc(O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 154.194 | 40.7432 | 0.8023 | 4 | 2 | 16 | 59.14 |
NC(C1CC1)C1=CSN=N1 | NC(c1csnn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1snnc1CC1CC1 | 155.226 | 39.5614 | 0.9479 | 4 | 1 | 19 | 51.8 |
CCNC=CS(=O)(=O)NN | CCNC=CS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 165.218 | 39.0596 | -1.1398 | 4 | 3 | 21 | 84.22 | |
CC1=C2N=C(N)OC2=CS1 | Cc1scc2oc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCS(=O)(=O)N=CNC=O | CCS(=O)(=O)N=CNC=O | true | CCCCCC(C)(C)CC | 164.186 | 37.1525 | -0.8896 | 3 | 1 | 18 | 75.6 | |
N=C1SC=C2C3CC3CN12 | N=c1scc2n1CC1CC21 | false | CC1CCC2C1CC1CC12 | N=c1scc2n1CC1CC21 | 152.222 | 39.0117 | 1.14617 | 3 | 1 | 18 | 28.78 |
CC1=NC2=C(OCC2O)S1 | Cc1nc2c(s1)OCC2O | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)OCC2 | 157.194 | 37.3058 | 0.87732 | 4 | 1 | 17 | 42.35 |
CCC1=C(SC=C1)C(N)=O | CCc1ccsc1C(N)=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.222 | 42.2149 | 1.4094 | 2 | 1 | 19 | 43.09 |
CCC(=CC=C)S(O)(=O)=O | C=CC=C(CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CNC1=CC=C(OC=C)S1 | C=COc1ccc(NC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 44.6907 | 2.3121 | 3 | 1 | 19 | 21.26 |
COC1(CS(=O)(=O)C1)OC | COC1(OC)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 52.6 |
CC1CC2C=NNC(=S)N12 | CC1CC2C=NNC(=S)N12 | true | CC1CCCC2CC(C)C12 | S=C1NN=CC2CCN12 | 155.226 | 43.9317 | 0.3231 | 2 | 1 | 19 | 27.63 |
CCNN(C=O)S(C)(=O)=O | CCNN(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 36.4235 | -1.0711 | 4 | 1 | 20 | 66.48 | |
O=S1(=O)C2COCC1C=C2 | O=S1(=O)C2C=CC1COC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CC1COC2 | 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 43.37 |
OC(C1CC1)C1=CN=CS1 | OC(c1cncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1ncc(CC2CC2)s1 | 155.222 | 39.7978 | 1.5865 | 3 | 1 | 19 | 33.12 |
COCS(=O)(=O)C#CCO | COCS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 164.182 | 35.6576 | -1.0417 | 4 | 1 | 18 | 63.6 | |
CNN=C1SC=CN1C=O | CNN=c1sccn1C=O | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.0802 | -0.377 | 5 | 1 | 17 | 46.39 |
NC1CNN(C=C)S1(=O)=O | C=CN1NCC(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 163.202 | 36.9339 | -1.4353 | 4 | 2 | 19 | 75.43 |
NC(=N)C1=NSC=C1CO | N=C(N)c1nscc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
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