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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1C=CC2(CC2)NC1=S | ON1C=CC2(CC2)NC1=S | true | CC1CCC2(CC2)CC1C | S=C1NC=CC2(CC2)N1 | 156.21 | 40.4642 | 0.612 | 2 | 2 | 18 | 35.5 |
CCOC1=NC=C(S1)C=O | CCOc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
NS(=O)(=O)C(C=O)N1CC1 | NS(=O)(=O)C(C=O)N1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.24 |
ON1C(=N)SN=C1CC=C | C=CCc1nsc(=N)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 157.198 | 37.0442 | 0.38987 | 5 | 2 | 17 | 61.9 |
CC1CC2=C(CN1)SC=N2 | CC1Cc2ncsc2CN1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CNCC2 | 154.238 | 42.1197 | 1.1773 | 3 | 1 | 20 | 24.92 |
NC1=C2N=CSC2=CN1O | Nc1c2ncsc2cn1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CC(=C)C1OC2=NSC=C12 | C=C(C)C1Oc2nscc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CO2 | 153.206 | 40.297 | 2.1527 | 3 | 0 | 17 | 22.12 |
CCOS(=O)(=O)C(=C)C#N | C=C(C#N)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC(O)(C#C)C1=CN=CS1 | C#CC(C)(O)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 153.206 | 40.5178 | 0.9838 | 3 | 1 | 17 | 33.12 |
COC1=C(CC#N)SN=C1 | COc1cnsc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
NC(=S)NC1CC2CC1N2 | NC(=S)NC1CC2CC1N2 | true | CC(C)CC1CC2CC1C2 | C1CC2CC1N2 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
COC=CCCS(O)(=O)=O | COC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CC(=C)CS(=O)(=O)CC=O | C=C(C)CS(=O)(=O)CC=O | false | CCCC(C)(C)CC(C)C | 162.21 | 39.5318 | 0.1762 | 3 | 0 | 20 | 51.21 | |
OCC1=CNC(=S)NN=C1 | OCC1=CNC(=S)NN=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 157.198 | 42.5302 | -0.6739 | 3 | 3 | 17 | 56.65 |
CC1=C(Cl)C(=NS1)[N+]([O-])=O | Cc1snc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 178.6 | 38.5154 | 2.01312 | 4 | 0 | 13 | 56.03 |
CCN1CS(=O)(=O)CC=N1 | CCN1CS(=O)(=O)CC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=NNC1 | 162.214 | 39.5258 | -0.32 | 4 | 0 | 20 | 49.74 |
NC1=NC(CCC=O)=NS1 | Nc1nc(CCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
CNC(=CC#N)S(N)(=O)=O | CNC(=CC#N)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 161.186 | 35.8629 | -1.14072 | 4 | 2 | 17 | 95.98 | |
CC1=C(Cl)C(=N)C(=N)ON1 | Cc1[nH]oc(=N)c(=N)c1Cl | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]oc1=N | 159.576 | 34.5151 | 0.52846 | 3 | 3 | 16 | 76.63 |
C=CC12CC(C1)S(=O)(=O)N2 | C=CC12CC(C1)S(=O)(=O)N2 | true | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
OC1CC2=C(C=CS2)C1O | OC1Cc2sccc2C1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 156.206 | 38.9896 | 0.6985 | 3 | 2 | 18 | 40.46 |
CC1=CC(=NS1)C#CC#N | Cc1cc(C#CC#N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 148.19 | 39.342 | 1.3266 | 3 | 0 | 14 | 36.68 |
NCC(=C)C1=NSC=C1O | C=C(CN)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
CC1(C)C2COS(=O)(=O)N12 | CC1(C)C2COS(=O)(=O)N21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)OCC2CN21 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.38 |
ONC(=N)CC1=NSC=C1 | N=C(Cc1ccsn1)NO | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 38.4669 | 0.64167 | 4 | 3 | 17 | 69 |
CC1OC2C(O)C2S1(=O)=O | CC1OC2C(O)C2S1(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)COC2CC21 | 164.182 | 33.0496 | -1.1109 | 4 | 1 | 18 | 63.6 |
NCC1(N)COS(=O)(=O)C1 | NCC1(N)COS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 166.202 | 35.7116 | -1.9974 | 5 | 2 | 20 | 95.41 |
NC(=O)C(=C)C1=CSC=N1 | C=C(C(N)=O)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
NC(C#C)C1COS1(=O)=O | C#CC(N)C1COS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 161.182 | 35.4682 | -1.3245 | 4 | 1 | 17 | 69.39 |
CC1C(C)(NS1(=O)=O)C=C | C=CC1(C)NS(=O)(=O)C1C | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CC1=NC2=NSC=C2N=C1 | Cc1cnc2csnc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2nscc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CC=CC1=C(CO)C=NS1 | CC=Cc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
CCNS(=O)(=O)C(O)CC | CCNS(=O)(=O)C(O)CC | true | CCCC(C)(C)C(C)CC | 167.23 | 38.8943 | -0.3459 | 3 | 2 | 23 | 66.4 | |
S=C1N2CC2C2(CN12)C#N | N#CC12CN1C(=S)N1CC12 | false | CCC12CC1C(C)C1CC12 | S=C1N2CC2C2CN12 | 151.194 | 38.142 | -0.45292 | 2 | 0 | 15 | 29.81 |
NC1=CSC(=C1O)[N+]([O-])=O | Nc1csc([N+](=O)[O-])c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CC(N=C1NSC=N1)C#C | C#CC(C)N=c1ncs[nH]1 | false | CCC(C)CC1CCCC1 | N=c1ncs[nH]1 | 153.21 | 40.3227 | 0.3936 | 3 | 1 | 17 | 41.04 |
CN1CC1S(=O)(=O)CC#N | CN1CC1S(=O)(=O)CC#N | true | CCCC(C)(C)C1CC1C | C1CN1 | 160.198 | 35.8178 | -0.80372 | 4 | 0 | 18 | 60.94 |
CCC1=C(CC=O)C=NS1 | CCc1sncc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
CCNS(=O)(=O)OCC=C | C=CCOS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 | |
CNC1=CS(=O)(=O)C(=C)C1 | C=C1CC(NC)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC=CS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
COC1=C(Cl)C=C(O1)C=C | C=Cc1cc(Cl)c(OC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 158.584 | 40.361 | 2.5846 | 2 | 0 | 17 | 22.37 |
CCNC(=S)N(C=C)N=C | C=CN(N=C)C(=S)NCC | false | CCCC(C)C(CC)CC | 157.242 | 47.8597 | 0.9419 | 2 | 1 | 21 | 27.63 | |
C1CN2CC1C1=C2SC=C1 | c1cc2c(s1)N1CCC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)N1CCC2C1 | 151.234 | 43.89 | 2.0554 | 2 | 0 | 19 | 3.24 |
CC(C)C(C)NS(N)(=O)=O | CC(C)C(C)NS(N)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.246 | 40.5429 | -0.176 | 2 | 2 | 24 | 72.19 | |
O=C1NS(=O)(=O)C2CC1N2 | O=C1NS(=O)(=O)C2CC1N2 | true | CC1CC(C)(C)C2CC1C2 | O=C1NS(=O)(=O)C2CC1N2 | 162.17 | 32.3912 | -1.866 | 4 | 2 | 16 | 75.27 |
ON1CCS(=O)(=O)CC1=N | N=C1CS(=O)(=O)CCN1O | false | CC1CCC(C)(C)CC1C | N=C1CS(=O)(=O)CCN1 | 164.186 | 34.873 | -0.91673 | 4 | 2 | 18 | 81.46 |
CNN1C=NC2=C1SC=C2 | CNn1cnc2ccsc21 | false | CCC1CCC2CCCC12 | c1nc2ccsc2[nH]1 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
NC1CN(C1CO)C(N)=S | NC(=S)N1CC(N)C1CO | false | CCC1C(C)CC1C(C)C | C1CNC1 | 161.23 | 42.3406 | -1.7662 | 3 | 3 | 21 | 75.51 |
COS(=O)(=O)CC=C(C)C | COS(=O)(=O)CC=C(C)C | true | CCC(C)(C)CCC(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
COC1=CC(=NS1)C1CC1 | COc1cc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)ns1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
ClC1=C2CCC(=O)N2C=C1 | O=C1CCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | O=C1CCc2cccn21 | 155.584 | 38.3895 | 1.7279 | 2 | 0 | 16 | 22 |
CCC(=C)N1SC(=N)N=C1 | C=C(CC)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 41.5797 | 1.30477 | 4 | 1 | 19 | 41.67 |
CC(=O)OC1=CC(C)=NS1 | CC(=O)Oc1cc(C)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.194 | 38.16 | 1.37682 | 4 | 0 | 17 | 39.19 |
ClC1=CN(OCC#C)N=C1 | C#CCOn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 156.572 | 37.517 | 0.5983 | 3 | 0 | 15 | 27.05 |
O=S1(=O)CCC(=N1)N1CC1 | O=S1(=O)CCC(N2CC2)=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCC(N2CC2)=N1 | 160.198 | 37.4118 | -0.566 | 3 | 0 | 18 | 49.51 |
O=C1SN(CCC#C)N=C1 | C#CCCn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
NS(=O)(=O)CC=CCC=O | NS(=O)(=O)CC=CCC=O | true | CCCCCCC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
C1C2CC1C1=C(O2)C=NS1 | c1nsc2c1OC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nsc2c1OC1CC2C1 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
O=S1(=O)NCCCNN=C1 | O=S1(=O)C=NNCCCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NNCCCN1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CCS(=O)(=O)C=C(N)C=O | CCS(=O)(=O)C=C(N)C=O | true | CCC(C)CC(C)(C)CC | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 | |
COC1CC(C=C)S1(=O)=O | C=CC1CC(OC)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
C=CS(=O)(=O)CC#CC#C | C#CC#CCS(=O)(=O)C=C | false | CCCCCC(C)(C)CC | 154.19 | 40.5928 | 0.1813 | 2 | 0 | 16 | 34.14 | |
NCC1CN(C=C)C(=S)N1 | C=CN1CC(CN)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.29 |
CCCS(=O)(=O)C(=N)NC | CCCS(=O)(=O)C(=N)NC | true | CCCC(C)(C)C(C)CC | 164.23 | 40.8642 | -0.03463 | 3 | 2 | 22 | 70.02 | |
O=S1(=O)CC2(CO2)CNN1 | O=S1(=O)CC2(CNN1)CO2 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC2(CNN1)CO2 | 164.186 | 33.6082 | -1.807 | 4 | 2 | 18 | 70.73 |
O=S1(=O)C2CC1(CN2)C#N | N#CC12CNC(C1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CNC1C2 | 158.182 | 33.6715 | -1.00342 | 4 | 1 | 16 | 69.96 |
O=C1C2CC2C2=C1SN=N2 | O=C1c2snnc2C2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2snnc2C2CC12 | 152.178 | 35.0875 | 0.8379 | 4 | 0 | 14 | 42.85 |
OCC=NN1CCNC1=S | OCC=NN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 159.214 | 42.8845 | -0.8454 | 3 | 2 | 19 | 47.86 |
CC1=CSN=C1C(=O)C#C | C#CC(=O)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.19 | 40.0145 | 1.26742 | 3 | 0 | 15 | 29.96 |
O=S(=O)(C1CN1)C1CCN1 | O=S(=O)(C1CCN1)C1CN1 | false | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CCN1)C1CN1 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 68.11 |
C=CCNN=C1SNC=C1 | C=CCNN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 155.226 | 42.4324 | 0.6675 | 3 | 2 | 19 | 40.18 |
O=S(=O)(NCC1CN1)C#C | C#CS(=O)(=O)NCC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 160.198 | 37.5462 | -1.5317 | 3 | 2 | 18 | 68.11 |
C=C1CCN=C2SN=CN12 | C=C1CCN=C2SN=CN12 | true | CC1CCCC2CCCC12 | C=C1CCN=C2SN=CN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CCC1=NSC=C1C(C)N | CCc1nscc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
O=S1(=O)OCCCNC=C1 | O=S1(=O)C=CNCCCO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNCCCO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CS(=O)(=O)C1NC2CC1C2 | CS(=O)(=O)C1NC2CC1C2 | true | CC(C)(C)C1CC2CC1C2 | C1NC2CC1C2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
COC(C)CC1=NN=NS1 | COC(C)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 159.214 | 37.879 | 0.5105 | 5 | 0 | 19 | 47.9 |
C=CC1OS(=O)(=O)CC1=C | C=CC1OS(=O)(=O)CC1=C | true | CCC1CC(C)(C)CC1C | C=C1COS(=O)(=O)C1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
C=CCCN1N=NSC1=O | C=CCCn1nnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]nns1 | 157.198 | 38.983 | 0.2759 | 5 | 0 | 17 | 47.78 |
CC1OS(=O)(=O)C(=C)C1O | C=C1C(O)C(C)OS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CCOS1(=O)=O | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CCC1C(C)C2=CSC=C12 | CCC1c2cscc2C1C | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 152.262 | 45.766 | 3.3588 | 1 | 0 | 22 | 0 |
CCC#CC1CS(=O)(=O)O1 | CCC#CC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
COC(=C)C1=NSC(C)=N1 | C=C(OC)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 156.21 | 40.689 | 1.46362 | 4 | 0 | 18 | 35.01 |
CCC(C)OC1=CC=CS1 | CCC(C)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.25 | 44.7 | 2.9254 | 2 | 0 | 22 | 9.23 |
OC12CC1OC1=CSC=C21 | OC12CC1Oc1cscc12 | false | CC12CC1CC1CCCC12 | c1scc2c1OC1CC21 | 154.19 | 37.2488 | 1.1004 | 3 | 1 | 16 | 29.46 |
CC1=COC2=C1C(Cl)=CN2 | Cc1coc2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccoc2[nH]1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
NN1C=C(CS1(=O)=O)C=C | C=CC1=CN(N)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CCC(C)S(=O)(=O)C1CO1 | CCC(C)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 46.67 |
N=CN1C=NC2=C1C=CS2 | N=Cn1cnc2sccc21 | false | CCC1CCC2CCCC12 | c1nc2sccc2[nH]1 | 151.194 | 41.7917 | 1.55297 | 4 | 1 | 15 | 41.67 |
O=C1CCC2=CSC(=O)N12 | O=C1CCc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=C1CCc2csc(=O)n21 | 155.178 | 37.5265 | 0.4962 | 4 | 0 | 15 | 39.07 |
NN1CCNCCS1(=O)=O | NN1CCNCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNCCN1 | 165.218 | 37.5499 | -1.9049 | 4 | 2 | 21 | 75.43 |
O=C1NC(C=CC#C)=NS1 | C#CC=Cc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
ClC1=C(NCC#N)OC=C1 | N#CCNc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.572 | 37.8207 | 1.86848 | 3 | 1 | 15 | 48.96 |
CCN1C(C)=CSC1=NN | CCn1c(C)csc1=NN | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 157.242 | 42.4704 | 0.65232 | 4 | 1 | 21 | 43.31 |
C=C1C2OC(C2=O)S1(=O)=O | C=C1C2OC(C2=O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | C=C1C2OC(C2=O)S1(=O)=O | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
NS(=O)(=O)CCC#CC#N | N#CC#CCCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 158.182 | 35.9802 | -0.80802 | 3 | 1 | 16 | 83.95 | |
O=C1CC2N1C=NS2(=O)=O | O=C1CC2N1C=NS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=C1CC2N1C=NS2(=O)=O | 160.154 | 32.6628 | -1.0835 | 3 | 0 | 14 | 66.81 |
CNC(=S)NNCCC#N | CNC(=S)NNCCC#N | true | CCCCCCC(C)CC | 158.23 | 43.0261 | -0.50142 | 3 | 3 | 20 | 59.88 | |
CC(=C)N1SC(=O)NC1=N | C=C(C)n1sc(=O)[nH]c1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]sc(=O)[nH]1 | 157.198 | 39.7884 | 0.20797 | 4 | 2 | 17 | 61.64 |
C#CC1=C2CON=C2SN1 | C#CC1=C2CON=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CON=C2SN1 | 152.178 | 39.9727 | 0.4688 | 4 | 1 | 14 | 33.62 |
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