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=S1(=O)CC2CC2(N1)C#N | N#CC12CC1CS(=O)(=O)N2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 158.182 | 33.3735 | -0.79832 | 3 | 1 | 16 | 69.96 |
NCC1=CCCS(=O)(=O)N1 | NCC1=CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CC1N=CNOCS1(=O)=O | CC1N=CNOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CN=CNOC1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
C#CCC=CC1=CSN=N1 | C#CCC=Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
CC(=N)N(O)C(=S)NC=C | C=CNC(=S)N(O)C(C)=N | false | CCCC(C)C(C)C(C)C | 159.214 | 42.9569 | 0.69277 | 3 | 3 | 19 | 59.35 | |
CN=CN(CC#C)C(N)=S | C#CCN(C=NC)C(N)=S | false | CCCC(CCC)C(C)C | 155.226 | 46.7404 | -0.1767 | 2 | 1 | 19 | 41.62 | |
CC1=C2C(=O)CCC2=CS1 | Cc1scc2c1C(=O)CC2 | false | CC1CCC2CCC(C)C12 | O=C1CCc2cscc21 | 152.218 | 41.7075 | 2.18542 | 2 | 0 | 18 | 17.07 |
COC1=C(N)SC(C)=C1N | COc1c(N)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 44.4328 | 1.22952 | 4 | 2 | 20 | 61.27 |
CC1=CSC2=C1C=CC2=C | C=C1C=Cc2c(C)csc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2ccsc21 | 148.23 | 47.124 | 3.09652 | 1 | 0 | 18 | 0 |
CS(=O)(=O)C1CC(CO)C1 | CS(=O)(=O)C1CC(CO)C1 | true | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
NN(C1CC(O)C1)C(N)=S | NC(=S)N(N)C1CC(O)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CCC1 | 161.23 | 41.8406 | -1.071 | 3 | 3 | 21 | 75.51 |
CC(C)C1COS(=O)(=O)O1 | CC(C)C1COS(=O)(=O)O1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)OCCO1 | 166.198 | 34.5828 | 0.3026 | 4 | 0 | 20 | 52.6 |
CC1=CC(Cl)=C(CC=C)O1 | C=CCc1oc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 156.612 | 42.356 | 2.96992 | 1 | 0 | 19 | 13.14 |
CC(O)C1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1C(C)O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3105 | 0.79812 | 3 | 2 | 19 | 53.09 |
C=CCC1CC2=NSN=C12 | C=CCC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 152.222 | 41.168 | 1.7539 | 3 | 0 | 18 | 25.78 |
C(C1CCC1)C1=NSN=N1 | C1CC(Cc2nnsn2)C1 | false | C1CCC(CC2CCC2)C1 | C1CC(Cc2nnsn2)C1 | 155.226 | 38.749 | 1.2757 | 4 | 0 | 19 | 38.67 |
NC1=CC(=O)S(=O)(=O)C=C1 | NC1=CC(=O)S(=O)(=O)C=C1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CC=CS1(=O)=O | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
CC(=O)C1=COC(C)=C1Cl | CC(=O)c1coc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 158.584 | 38.4595 | 2.44402 | 2 | 0 | 17 | 30.21 |
CCC1=CSN(C)C1=NN | CCc1csn(C)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.242 | 42.4184 | 0.4234 | 4 | 1 | 21 | 43.31 |
CNC1=NSC=C1C=CO | CNc1nscc1C=CO | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 43.3235 | 1.7135 | 4 | 2 | 18 | 45.15 |
CN=C1NS(=O)(=O)C=C1N | CN=C1NS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
NN1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)N(N)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 158.182 | 36.7292 | -0.9774 | 3 | 1 | 16 | 63.4 |
CNCC1=NNS(=O)(=O)C1 | CNCC1=NNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
CCC=COS(=O)(=O)CC | CCC=COS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
O1C=NC=NC2=CSC=C12 | C1=NC=Nc2cscc2O1 | false | C1CCC2CCCC2CC1 | C1=NC=Nc2cscc2O1 | 152.178 | 41.591 | 1.8286 | 4 | 0 | 14 | 33.95 |
C=CC1NCC2=NSC=C12 | C=CC1NCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNC2 | 152.222 | 41.8917 | 1.4734 | 3 | 1 | 18 | 24.92 |
NCC1CNC(=S)NC=C1 | NCC1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCCN1 | 157.242 | 45.4208 | -0.4473 | 2 | 3 | 21 | 50.08 |
OCC1CS(=O)(=O)CCN1 | O=S1(=O)CCNC(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCNCC1 | 165.214 | 37.5303 | -1.6347 | 4 | 2 | 21 | 66.4 |
COCCC1=C(N)N=CS1 | COCCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 42.1064 | 0.9142 | 4 | 1 | 20 | 48.14 |
OC1C=COC2=CSC=C12 | OC1C=COc2cscc21 | false | CC1CCCC2CCCC12 | C1=COc2cscc2C1 | 154.19 | 39.0468 | 1.6876 | 3 | 1 | 16 | 29.46 |
CC1NC2=CSN=C2C1N | CC1Nc2csnc2C1N | false | CC1CC2CCCC2C1C | c1snc2c1NCC2 | 155.226 | 42.1271 | 0.9569 | 4 | 2 | 19 | 50.94 |
CN1C=C(N)C=C(Cl)C1=N | Cn1cc(N)cc(Cl)c1=N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 157.604 | 40.6901 | 0.74017 | 3 | 2 | 18 | 54.8 |
CCC1=C(OC)SC=C1Cl | CCc1c(Cl)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 176.668 | 45.259 | 2.9725 | 2 | 0 | 19 | 9.23 |
CN1CCC1C1=CC=CS1 | CN1CCC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCN2)c1 | 153.25 | 44.307 | 2.1247 | 2 | 0 | 21 | 3.24 |
CC1NC(=S)NC(=C)C1=C | C=C1NC(=S)NC(C)C1=C | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1=C | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
OC1CN2SC(=N)N=C2C1 | N=c1nc2n(s1)CC(O)C2 | false | CC1CC2CC(C)CC2C1 | N=c1nc2n(s1)CCC2 | 157.198 | 35.6695 | -0.65893 | 5 | 2 | 17 | 61.9 |
CC(=O)C1=NSC=C1C=C | C=Cc1csnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC1CN1CC1=NSC=N1 | CC1CN1Cc1ncsn1 | false | CC1CC1CC1CCCC1 | c1nc(CN2CC2)ns1 | 155.226 | 39.781 | 0.7422 | 4 | 0 | 19 | 28.79 |
CC#CC1CNC(=S)N1N | CC#CC1CNC(=S)N1N | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
C(C1CCN1)C1=NC=NS1 | c1nsc(CC2CCN2)n1 | false | C1CCC(CC2CCC2)C1 | c1nsc(CC2CCN2)n1 | 155.226 | 40.0207 | 0.4425 | 4 | 1 | 19 | 37.81 |
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 | 165.214 | 37.8192 | -0.5 | 3 | 1 | 21 | 77.23 | |
CC1=NC(=CS1)C(=C)C=C | C=CC(=C)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
C=CC#CC1=CNSC1=O | C=CC#Cc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 151.19 | 42.0147 | 0.9739 | 2 | 1 | 15 | 32.86 |
OS(=O)(=O)C1(CC=C)CC1 | C=CCC1(S(=O)(=O)O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 162.21 | 38.3276 | 0.9829 | 2 | 1 | 20 | 54.37 |
NC(=S)NC12CC(C1)OC2 | NC(=S)NC12COC(C1)C2 | false | CC(C)CC12CCC(C1)C2 | C1OC2CC1C2 | 158.226 | 41.6261 | -0.249 | 2 | 2 | 20 | 47.28 |
CC1=CC(CS1(=O)=O)C=O | CC1=CC(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 160.194 | 37.0978 | 0.1337 | 3 | 0 | 18 | 51.21 |
CCC(=N)NC(=S)N(C)O | CCC(=N)NC(=S)N(C)O | true | CCC(C)CC(C)C(C)C | 161.23 | 43.3009 | 0.56917 | 3 | 3 | 21 | 59.35 | |
CC1C=CNS(=O)(=O)C1N | CC1C=CNS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CN1 | 162.214 | 38.3349 | -0.646 | 3 | 2 | 20 | 72.19 |
CCNN1CC(C)NC1=S | CCNN1CC(C)NC1=S | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
OCC1CNS(=O)(=O)C1=C | C=C1C(CO)CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCNS1(=O)=O | 163.198 | 36.6383 | -0.9584 | 3 | 2 | 19 | 66.4 |
COC1=C(C)SN(C)C1=N | COc1c(C)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.4337 | 0.88309 | 4 | 1 | 20 | 38.01 |
CC1CN(C)S(=O)(=O)NN1 | CC1CN(C)S(=O)(=O)NN1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCCNN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.44 |
OC1=CC=NC2=C1SC=C2 | Oc1ccnc2ccsc12 | false | CC1CCCC2CCCC12 | c1cnc2ccsc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC#CC1=CC(O)=C(C)S1 | CC#Cc1cc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
CN1C(=S)N(N)CC11CC1 | CN1C(=S)N(N)CC12CC2 | false | CC1CC2(CC2)C(C)C1C | S=C1NCC2(CC2)N1 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.5 |
NC(=O)C1=CSC(CO)=C1 | NC(=O)c1csc(CO)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 38.7597 | 0.3393 | 3 | 2 | 17 | 63.32 |
CN(C=N)C1=C(C)SN=C1 | Cc1sncc1N(C)C=N | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 44.0377 | 1.49479 | 3 | 1 | 19 | 39.98 |
CNC12CC(C1)OS2(=O)=O | CNC12CC(C1)OS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)OC2CC1C2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
O=C1CN2CC1S(=O)(=O)C2 | O=C1CN2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | O=C1CN2CC1S(=O)(=O)C2 | 161.182 | 34.1548 | -1.3744 | 4 | 0 | 17 | 54.45 |
NN1C=NCC=CS1(=O)=O | NN1C=NCC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCN=CN1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CC=C(C)OS(=O)(=O)C=C | C=CS(=O)(=O)OC(C)=CC | false | CCC(C)CC(C)(C)CC | 162.21 | 39.6328 | 1.4 | 3 | 0 | 20 | 43.37 | |
CCCNC1=CC(=O)NS1 | CCCNc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 158.226 | 43.7204 | 1.2583 | 3 | 2 | 20 | 44.89 |
NCC1=CSC2=C1CCO2 | NCc1csc2c1CCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 155.222 | 41.4094 | 1.1417 | 3 | 1 | 19 | 35.25 |
CC1CC1C1=NNC(=O)S1 | CC1CC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]nc(C2CC2)s1 | 156.21 | 39.2567 | 0.9548 | 3 | 1 | 18 | 45.75 |
CN=C1NC(C=O)=C(C)S1 | CN=c1[nH]c(C=O)c(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 156.21 | 40.2812 | 0.72762 | 3 | 1 | 18 | 45.22 |
CCC1=NSC(=N1)C#CC | CC#Cc1nc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 152.222 | 41.839 | 1.4719 | 3 | 0 | 18 | 25.78 |
CC1=CNS(=O)(=O)N(N)C1 | CC1=CNS(=O)(=O)N(N)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NC=CCN1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
CC1=NC(CCC=O)=CS1 | Cc1nc(CCC=O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
CC1=NC(=C)S(=O)(=O)NN1 | C=C1N=C(C)NNS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1N=CNNS1(=O)=O | 161.186 | 37.4402 | -0.6864 | 4 | 2 | 17 | 70.56 |
O=NC1=CNC2=CSC=C12 | O=Nc1c[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 152.178 | 41.6307 | 2.6273 | 3 | 1 | 14 | 45.22 |
CC(=CC=O)C1=CSC=C1 | CC(=CC=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.218 | 44.034 | 2.3503 | 2 | 0 | 18 | 17.07 |
C=NN=CC1CS(=O)(=O)O1 | C=NN=CC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.17 | 36.7008 | -0.5986 | 5 | 0 | 16 | 68.09 |
NC(=S)N1C=CC=CC1=C | C=C1C=CC=CN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1C=CC=CN1 | 152.222 | 46.0444 | 1.1292 | 1 | 1 | 18 | 29.26 |
CC(=C)OC1=C(Cl)C=CO1 | C=C(C)Oc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 158.584 | 39.16 | 2.8454 | 2 | 0 | 17 | 22.37 |
OS(=O)(=O)CCOCC=C | C=CCOCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.4316 | 0.0768 | 3 | 1 | 20 | 63.6 | |
N=C(C#C)N1SN=CC1=O | C#CC(=N)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 153.166 | 38.3317 | -0.23663 | 5 | 1 | 13 | 58.74 |
CC1CN(CS(N)(=O)=O)C1 | CC1CN(CS(N)(=O)=O)C1 | true | CC1CC(CC(C)(C)C)C1 | C1CNC1 | 164.23 | 38.7112 | -0.8159 | 3 | 1 | 22 | 63.4 |
CC12NC1CC1=CSC=C21 | CC12NC1Cc1cscc12 | false | CC12CC1CC1CCCC12 | c1scc2c1CC1NC21 | 151.234 | 42.2987 | 1.4912 | 2 | 1 | 19 | 21.94 |
OC1COS(=O)(=O)C1C#C | C#CC1C(O)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 63.6 |
C=CC1OS(=O)(=O)C1C=C | C=CC1OS(=O)(=O)C1C=C | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 160.194 | 37.9748 | 0.4556 | 3 | 0 | 18 | 43.37 |
CC1C(=C)OS(=O)(=O)C1=O | C=C1OS(=O)(=O)C(=O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=O)S(=O)(=O)O1 | 162.166 | 33.3158 | 0.0228 | 4 | 0 | 16 | 60.44 |
CC1=C(Cl)C=C(O1)C=CO | Cc1oc(C=CO)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 158.584 | 40.1178 | 2.77012 | 2 | 1 | 17 | 33.37 |
CC1(C(N)C1N)S(O)(=O)=O | CC1(S(=O)(=O)O)C(N)C1N | false | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 166.202 | 35.9044 | -1.6989 | 4 | 3 | 20 | 106.41 |
N=C1SC=C2C=CCCN12 | N=c1scc2n1CCC=C2 | false | CC1CCC2CCCCC12 | N=c1scc2n1CCC=C2 | 152.222 | 41.8147 | 1.44597 | 3 | 1 | 18 | 28.78 |
CS(=O)(=O)C1=CN=CN1O | CS(=O)(=O)c1cncn1O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 162.17 | 32.5213 | -0.4761 | 5 | 1 | 16 | 72.19 |
CCN=CN1CCNC1=S | CCN=CN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
CNC1=C(NSC1=N)C=C | C=Cc1[nH]sc(=N)c1NC | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 155.226 | 44.1621 | 1.24037 | 3 | 3 | 19 | 51.67 |
ClC1=CSC2=C1CC(=N)N2 | N=C1Cc2c(Cl)csc2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2ccsc2N1 | 172.64 | 44.3824 | 2.34677 | 2 | 2 | 15 | 35.88 |
NS(=O)(=O)C=CC(=O)C#C | C#CC(=O)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CC1=C(C#C)C(CN)=CS1 | C#Cc1c(CN)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
CCC1NC1C1=CSC=C1 | CCC1NC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 153.25 | 44.2747 | 2.171 | 2 | 1 | 21 | 21.94 |
CCC1=CN(OC)C=C1Cl | CCc1cn(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 159.616 | 41.324 | 1.7623 | 2 | 0 | 20 | 14.16 |
CCCNC1=NC(N)=CS1 | CCCNc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 45.3071 | 1.5472 | 4 | 2 | 21 | 50.94 |
COS(=O)(=O)C(=C)CC#N | C=C(CC#N)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
NC1=CC(Cl)=CC(O)=C1Cl | Nc1cc(Cl)cc(O)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
OC(C#C)C1=NC(=N)NS1 | C#CC(O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 155.182 | 36.1122 | -0.38273 | 4 | 3 | 15 | 72.76 |
CNC(=S)N(CC#C)C=O | C#CCN(C=O)C(=S)NC | false | CCCC(CC)C(C)CC | 156.21 | 43.2607 | -0.4177 | 2 | 1 | 18 | 32.34 | |
C=C(C1CC1)C1=NC=CS1 | C=C(c1nccs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C=C(c1nccs1)C1CC1 | 151.234 | 43.872 | 2.5663 | 2 | 0 | 19 | 12.89 |
CCS(=O)(=O)OC1CC1O | CCS(=O)(=O)OC1CC1O | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
NCC1=C2CCNC2=CS1 | NCc1scc2c1CCN2 | false | CCC1CCC2CCCC12 | c1scc2c1CCN2 | 154.238 | 44.4041 | 1.1748 | 3 | 2 | 20 | 38.05 |
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