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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NS(=O)(=O)C(C)C1C | CC1NS(=O)(=O)C(C)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 163.242 | 40.1435 | 0.3325 | 2 | 1 | 23 | 46.17 |
CC12CC1CS(=O)(=O)CC2 | CC12CCS(=O)(=O)CC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CCC2CC2C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
NN1C2COCC2NC1=S | NN1C(=S)NC2COCC21 | false | CC1CC2CCCC2C1C | S=C1NC2COCC2N1 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 50.52 |
CC1C(C#N)C2=CSC=C12 | CC1c2cscc2C1C#N | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 149.218 | 41.088 | 2.47238 | 2 | 0 | 17 | 23.79 |
CN1CC=CC2=C1SC=C2 | CN1CC=Cc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2NC1 | 151.234 | 46.623 | 2.2111 | 2 | 0 | 19 | 3.24 |
OCCC1=CC=CC=C1Cl | OCCc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 156.612 | 42.2418 | 1.8748 | 1 | 1 | 19 | 20.23 |
CC=C(C)C1=CNSC1=N | CC=C(C)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CC(C)S(=O)(=O)N(O)C=C | C=CN(O)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 165.214 | 37.8783 | 0.5593 | 3 | 1 | 21 | 57.61 | |
O=C1OC=C(CC2CC2)S1 | O=c1occ(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1occ(CC2CC2)s1 | 156.206 | 39.283 | 1.6538 | 3 | 0 | 18 | 30.21 |
CCC1(CS(=O)(=O)C1)NC | CCC1(NC)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC(O)C1=C(CO)C=NS1 | CC(O)c1sncc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.21 | 38.6706 | 0.6887 | 4 | 2 | 19 | 53.35 |
C1CCC2=NSC=C2NC1 | c1snc2c1NCCCC2 | false | C1CCC2CCCC2CC1 | c1snc2c1NCCCC2 | 154.238 | 43.5417 | 1.8913 | 3 | 1 | 20 | 24.92 |
NC(=S)NC1C2ON=CC12 | NC(=S)NC1C2C=NOC21 | false | CC(C)CC1C2CCCC21 | C1=NOC2CC12 | 157.198 | 40.5641 | -0.7974 | 3 | 2 | 17 | 59.64 |
OCC(C=C)S(=O)(=O)C=O | C=CC(CO)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 164.182 | 36.7411 | -0.8617 | 4 | 1 | 18 | 71.44 | |
C1CC2C1NC1=C2SC=C1 | c1cc2c(s1)C1CCC1N2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)C1CCC1N2 | 151.234 | 43.7047 | 2.4196 | 2 | 1 | 19 | 12.03 |
CC=NN1SN=C(C)C1=O | CC=Nn1snc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 157.198 | 40.675 | 0.46702 | 5 | 0 | 17 | 47.25 |
NCC1=C(O)C(N)=C(N)S1 | NCc1sc(N)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.214 | 42.7 | 0.0768 | 5 | 4 | 19 | 98.29 |
CC1=NSN2CCON=C12 | CC1=NSN2CCON=C12 | true | CC1CCC2CCCCC12 | C1=NSN2CCON=C12 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
OCC1(CS(=O)(=O)C1)C=O | O=CC1(CO)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.2366 | -1.4076 | 4 | 1 | 18 | 71.44 |
CCC1CN(C)C(=S)N1O | CCC1CN(C)C(=S)N1O | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
O=C1C2CCN2CS1(=O)=O | O=C1C2CCN2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=C1C2CCN2CS1(=O)=O | 161.182 | 33.9048 | -1.0268 | 4 | 0 | 17 | 54.45 |
NCC#CCS(=O)(=O)NO | NCC#CCS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 164.186 | 35.5394 | -1.7429 | 4 | 3 | 18 | 92.42 | |
NC(=S)NN1CC(CO)C1 | NC(=S)NN1CC(CO)C1 | true | CCC1CC(CC(C)C)C1 | C1CNC1 | 161.23 | 42.0699 | -1.3413 | 3 | 3 | 21 | 61.52 |
CC1=CC(Cl)=C(N=N1)C#N | Cc1cc(Cl)c(C#N)nn1 | false | CCC1CCC(C)CC1C | c1ccnnc1 | 153.572 | 36.494 | 1.3101 | 3 | 0 | 14 | 49.57 |
C=CNC(=N)S(=O)(=O)C=O | C=CNC(=N)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 162.17 | 36.7297 | -0.74073 | 4 | 2 | 16 | 87.09 | |
OS(=O)(=O)C(=C)C#CC=O | C=C(C#CC=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 160.15 | 34.5286 | -0.4098 | 3 | 1 | 14 | 71.44 | |
CC1C2CN2C(=S)NC1=N | CC1C(=N)NC(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | N=C1CC2CN2C(=S)N1 | 155.226 | 43.1184 | 0.17207 | 2 | 2 | 19 | 38.89 |
OCC1NCS(=O)(=O)C1=C | C=C1C(CO)NCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CNCS1(=O)=O | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
OC1=CSN2CC=NN=C12 | OC1=CSN2CC=NN=C12 | true | CC1CCC2CCCCC12 | C1=CC2=NN=CCN2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
NC1=NSC2=C1C(O)=CN2 | Nc1nsc2[nH]cc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CN1C2COC2CNC1=S | CN1C(=S)NCC2OCC21 | false | CC1CCC2CCC2C1C | S=C1NCC2OCC2N1 | 158.226 | 41.8917 | -0.4263 | 2 | 1 | 20 | 24.5 |
CCC(CS(O)(=O)=O)NC | CCC(CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 167.23 | 39.5543 | -0.1278 | 3 | 2 | 23 | 66.4 | |
CNS(=O)(=O)C1C(C)C1O | CNS(=O)(=O)C1C(C)C1O | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 165.214 | 36.9383 | -1.0852 | 3 | 2 | 21 | 66.4 |
O=S1(=O)CC2COC=C2O1 | O=S1(=O)CC2COC=C2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2COC=C2O1 | 162.166 | 32.3968 | -0.1658 | 4 | 0 | 16 | 52.6 |
CNC=NC1=CC(O)=CS1 | CNC=Nc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 43.1955 | 1.3329 | 3 | 2 | 18 | 44.62 |
CC(C)C=CNC(=S)NO | CC(C)C=CNC(=S)NO | true | CCC(C)CCCC(C)C | 160.242 | 44.6339 | 1.0094 | 2 | 3 | 22 | 44.29 | |
CC1=NS(=O)(=O)C(=O)C=C1 | CC1=NS(=O)(=O)C(=O)C=C1 | true | CC1CCC(C)C(C)(C)C1 | O=C1C=CC=NS1(=O)=O | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
C=NNC1CCOS1(=O)=O | C=NNC1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CCCCCNC(=S)NO | CCCCCNC(=S)NO | true | CCCCCCC(C)CC | 162.258 | 45.0479 | 1.0299 | 2 | 3 | 24 | 44.29 | |
O=S1(=O)CC2=CSC=C2C1 | O=S1(=O)Cc2cscc2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cscc2C1 | 174.246 | 40.6468 | 1.1765 | 3 | 0 | 16 | 34.14 |
O=C1SN2N=CCNC2=C1 | O=c1cc2n(s1)N=CCN2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)N=CCN2 | 155.182 | 40.9587 | 0.1692 | 5 | 1 | 15 | 46.39 |
O=C1N=CN2CS(=O)(=O)C12 | O=C1N=CN2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1N=CN2CS(=O)(=O)C12 | 160.154 | 32.9128 | -1.4311 | 4 | 0 | 14 | 66.81 |
CC1=C(Cl)C2=C(ON=C2)O1 | Cc1oc2oncc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cnoc2o1 | 157.556 | 36.022 | 2.38262 | 3 | 0 | 14 | 39.17 |
COCC1=C(Cl)C(N)=NN1 | COCc1[nH]nc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 161.592 | 38.7231 | 0.7917 | 3 | 2 | 18 | 63.93 |
CC(CO)C1CS(=O)(=O)C1 | CC(CO)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.3936 | -0.3406 | 3 | 1 | 22 | 54.37 |
O=S1(=O)C2NC2C2CC1C2 | O=S1(=O)C2CC(C2)C2NC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(C2)C2NC21 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 56.08 |
CC1=COCS(=O)(=O)NC1 | CC1=COCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COC=CCN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC1CC(=O)CNC(=S)N1 | CC1CC(=O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CCNC(=S)NC1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
COC=CN1C=CSC1=O | COC=Cn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 157.194 | 40.918 | 0.9844 | 4 | 0 | 17 | 31.23 |
COC1=C2C=CCC2=NS1 | COc1snc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 153.206 | 41.404 | 1.721 | 3 | 0 | 17 | 22.12 |
CCN(C)NS(=O)(=O)CC | CCN(C)NS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 166.246 | 40.9005 | -0.2076 | 3 | 1 | 24 | 49.41 | |
CN1CC1C1=NSNC1=O | CN1CC1c1ns[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]snc1C1CN1 | 157.198 | 38.1057 | -0.1821 | 4 | 1 | 17 | 48.76 |
CN1SN=C(C1=O)[N+]([O-])=O | Cn1snc([N+](=O)[O-])c1=O | false | CC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 161.142 | 34.0094 | -0.25 | 6 | 0 | 13 | 78.03 |
CC1=CC(Cl)=CC2=C1CC2 | Cc1cc(Cl)cc2c1CC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CC2 | 152.624 | 43.597 | 2.74702 | 0 | 0 | 19 | 0 |
NC=C1C(=N)N=CS1(=O)=O | N=C1N=CS(=O)(=O)C1=CN | false | CCC1C(C)CCC1(C)C | C=C1C(=N)N=CS1(=O)=O | 159.17 | 37.4089 | -0.77953 | 4 | 2 | 15 | 96.37 |
C=C1CNN=CS(=O)(=O)C1 | C=C1CNN=CS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CNN=CS(=O)(=O)C1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
C=C1N(C=N)N=CS1(=O)=O | C=C1N(C=N)N=CS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1NN=CS1(=O)=O | 159.17 | 37.1745 | -0.26163 | 4 | 1 | 15 | 73.59 |
O=C1OC=CC2=C1C=NS2 | O=c1occc2sncc12 | false | CC1CCCC2CCCC12 | O=c1occc2sncc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
ON1C=CC2(CN2)S1(=O)=O | O=S1(=O)N(O)C=CC12CN2 | false | CC1CCC2(CC2)C1(C)C | O=S1(=O)NC=CC12CN2 | 162.17 | 32.419 | -1.1658 | 4 | 2 | 16 | 79.55 |
CC(C)=NN1C=CSC1=N | CC(C)=Nn1ccsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 155.226 | 42.3447 | 1.27297 | 4 | 1 | 19 | 41.14 |
CCC1=CC(CC)=C(C)S1 | CCc1cc(CC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.278 | 47.812 | 3.18132 | 1 | 0 | 24 | 0 |
NC1=NC(O)=C(S1)[N+]([O-])=O | Nc1nc(O)c([N+](=O)[O-])s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 161.142 | 34.8456 | 0.3391 | 6 | 2 | 13 | 102.28 |
CCC1=NSC(=C1)C(N)=N | CCc1cc(C(=N)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.226 | 42.5081 | 0.98957 | 3 | 2 | 19 | 62.76 |
O=C1OCC1C1=NSC=C1 | O=C1OCC1c1ccsn1 | false | CC1CCC1C1CCCC1 | O=C1OCC1c1ccsn1 | 155.178 | 35.814 | 0.7835 | 4 | 0 | 15 | 39.19 |
O=CCN1N=CCNC1=S | O=CCN1N=CCNC1=S | true | CCCC1CCCCC1C | S=C1NCC=NN1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
ON1C=CC(Cl)=C1OC=C | C=COc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.572 | 37.4515 | 1.9011 | 3 | 1 | 16 | 34.39 |
CC1=CCC2=C(O1)SN=N2 | CC1=CCc2nnsc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2snnc2C1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
CN1OC(C)(C)CS1(=O)=O | CN1OC(C)(C)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCON1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CC(C=NN)C1=CC=CS1 | CC(C=NN)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 45.4134 | 1.7961 | 3 | 1 | 20 | 38.38 |
CCC1=NSC=C1CC#C | C#CCc1csnc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 44.029 | 1.8812 | 2 | 0 | 19 | 12.89 |
NC(=S)N1C=NCCC1=O | NC(=S)N1C=NCCC1=O | true | CC(C)C1CCCCC1C | O=C1CCN=CN1 | 157.198 | 41.6074 | -0.5094 | 3 | 1 | 17 | 58.69 |
CCC1=CN(N)C(S1)=NC | CCc1cn(N)c(=NC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 43.3244 | 0.3563 | 4 | 1 | 21 | 43.31 |
CNCCN=C1NC=CS1 | CNCCN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 157.242 | 43.0264 | 0.1963 | 3 | 2 | 21 | 40.18 |
O=S1(=O)CNN=CC2NC12 | O=S1(=O)CNN=CC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CNN=CC2NC21 | 161.186 | 36.1262 | -1.7544 | 5 | 2 | 17 | 80.47 |
O=S1(=O)CCCC2CC2N1 | O=S1(=O)CCCC2CC2N1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCCC2CC2N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
NCC1CC=NOS1(=O)=O | NCC1CC=NOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=NO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
CN1C=CC=CCS1(=O)=O | CN1C=CC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CC=CN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
OC1C=CS(=O)(=O)C1C=C | C=CC1C(O)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 160.194 | 38.0516 | -0.156 | 3 | 1 | 18 | 54.37 |
C1C2NN3C=CSC3=NC12 | C1=CN2NC3CC3N=C2S1 | false | C1CC2CC3CC3CC2C1 | C1=CN2NC3CC3N=C2S1 | 153.21 | 41.3337 | 0.5215 | 4 | 1 | 17 | 27.63 |
NCCC1(CN1)S(O)(=O)=O | NCCC1(S(=O)(=O)O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 166.202 | 35.9537 | -1.4775 | 4 | 3 | 20 | 102.33 |
CC1=NN=C2NCC2=C1Cl | Cc1nnc2c(c1Cl)CN2 | false | CC1CCC2CCC2C1C | c1cc2c(nn1)NC2 | 155.588 | 39.1057 | 1.36392 | 3 | 1 | 16 | 37.81 |
CS(=O)(=O)NN=CCC#N | CS(=O)(=O)NN=CCC#N | true | CCCCCCC(C)(C)C | 161.186 | 36.7015 | -0.56492 | 4 | 1 | 17 | 82.32 | |
CC1=NNS(=O)(=O)OCC1 | CC1=NNS(=O)(=O)OCC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NN=CCCO1 | 164.186 | 35.7335 | -0.383 | 4 | 1 | 18 | 67.76 |
CC=C1OCC(=C)S1(=O)=O | C=C1COC(=CC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1COC(=C)S1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCNC1CS(=O)(=O)C=C1 | CCNC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
O=C1SN=CN1N=CC#C | C#CC=Nn1cnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]cns1 | 153.166 | 39.097 | -0.2281 | 5 | 0 | 13 | 47.25 |
CCC1CCS(=O)(=O)OC1 | CCC1CCS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCCO1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
C1COCC2=NSN=C2C1 | C1COCc2nsnc2C1 | false | C1CCC2CCCC2CC1 | C1COCc2nsnc2C1 | 156.21 | 37.886 | 1.0009 | 4 | 0 | 18 | 35.01 |
S=C1NC=CCC(N1)C#C | C#CC1CC=CNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CCCN1 | 152.222 | 45.2474 | 0.3697 | 1 | 2 | 18 | 24.06 |
NC(=S)N1CC1CNC=O | NC(=S)N1CC1CNC=O | true | CCCCC1CC1C(C)C | C1CN1 | 159.214 | 41.3461 | -1.3398 | 2 | 2 | 19 | 58.13 |
NC1=CC2=C(N)SC=C2O1 | Nc1cc2c(N)scc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
CS(=O)(=O)N1CCC1CO | CS(=O)(=O)N1CCC1CO | true | CCC1CCC1C(C)(C)C | C1CNC1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
C=C1CCC2=C1OC(=O)S2 | C=C1CCc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2sc(=O)oc21 | 154.19 | 40.21 | 1.6607 | 3 | 0 | 16 | 30.21 |
CCC1=C(CO)N=C(C)S1 | CCc1sc(C)nc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 157.238 | 42.1518 | 1.50622 | 3 | 1 | 21 | 33.12 |
CCN1N=CC(Cl)=C1CN | CCn1ncc(Cl)c1CN | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.62 | 40.8024 | 1.0151 | 3 | 1 | 20 | 43.84 |
O=C1CCOC2=C1C=CS2 | O=C1CCOc2sccc21 | false | CC1CCCC2CCCC12 | O=C1CCOc2sccc21 | 154.19 | 38.7615 | 1.7133 | 3 | 0 | 16 | 26.3 |
NCC1COC2=C1SC=C2 | NCC1COc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 155.222 | 41.6094 | 1.1828 | 3 | 1 | 19 | 35.25 |
NC1=CN=C(S1)C(=C)CO | C=C(CO)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
CC1(CS(=O)(=O)C1)C(O)=O | CC1(C(=O)O)CS(=O)(=O)C1 | false | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.3966 | -0.4943 | 3 | 1 | 18 | 71.44 |
CCCCC1NCS1(=O)=O | CCCCC1NCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2355 | 0.4782 | 3 | 1 | 23 | 46.17 |
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