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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(C)C1=CN=NS1 | CCCC(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.254 | 43.232 | 2.4417 | 3 | 0 | 22 | 25.78 |
CCCS(=O)(=O)CC1CC1 | CCCS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 162.254 | 41.6688 | 1.2212 | 2 | 0 | 24 | 34.14 |
CCS(=O)(=O)C1C(C)N1C | CCS(=O)(=O)C1C(C)N1C | true | CCC(C)(C)C1C(C)C1C | C1CN1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.15 |
OCC1=C(SN=N1)N1CC1 | OCc1nnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1N1CC1 | 157.198 | 38.0448 | -0.1496 | 5 | 1 | 17 | 49.02 |
CN1CC(C2CN2)S1(=O)=O | CN1CC(C2CN2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)NCC1C1CN1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 59.32 |
CN=C1SNC(OC=C)=N1 | C=COc1nc(=NC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 157.198 | 38.7767 | 0.524 | 4 | 1 | 17 | 50.27 |
CC1=C(SC=C1)C#CC#C | C#CC#Cc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 146.214 | 44.767 | 2.04122 | 1 | 0 | 16 | 0 |
OCC12CN1S(=O)(=O)NC2 | O=S1(=O)NCC2(CO)CN21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CN21 | 164.186 | 33.4453 | -2.1189 | 3 | 2 | 18 | 69.41 |
CC1N(C)C2=CSC(O)=C12 | CC1c2c(csc2O)N1C | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CN2 | 155.222 | 42.8018 | 1.9645 | 3 | 1 | 19 | 23.47 |
CCC1NCC1S(N)(=O)=O | CCC1NCC1S(N)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CC1(C)CS(=O)(=O)C(=O)O1 | CC1(C)CS(=O)(=O)C(=O)O1 | true | CC1CC(C)(C)CC1(C)C | O=C1OCCS1(=O)=O | 164.182 | 34.3468 | 0.33 | 4 | 0 | 18 | 60.44 |
CC(C)N1SN=C(N)C1=O | CC(C)n1snc(N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 41.1714 | 0.4679 | 5 | 1 | 19 | 60.91 |
CC(O)(CO)C1=CC=CS1 | CC(O)(CO)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 158.222 | 40.9756 | 0.9479 | 3 | 2 | 20 | 40.46 |
CC12CC(C)(OC1)S2(=O)=O | CC12COC(C)(C1)S2(=O)=O | false | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CCC(NC)C1=NC=CS1 | CCC(NC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.254 | 44.2057 | 1.8136 | 3 | 1 | 22 | 24.92 |
OC1=C2C3NC3CC2=CS1 | Oc1scc2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | c1scc2c1CC1NC21 | 153.206 | 39.3525 | 1.0227 | 3 | 2 | 17 | 42.17 |
OCC=NN1C=CC(Cl)=C1 | OCC=Nn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 40.4178 | 0.9677 | 3 | 1 | 17 | 37.52 |
NC(CCO)C1=NN=CS1 | NC(CCO)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 159.214 | 38.5402 | -0.0797 | 5 | 2 | 19 | 72.03 |
O=CC1=CC2=C(SN=C2)S1 | O=Cc1cc2cnsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2s1 | 169.23 | 42.8845 | 2.1703 | 4 | 0 | 13 | 29.96 |
COS(=O)(=O)C1OCC1C | COS(=O)(=O)C1OCC1C | true | CCC(C)(C)C1CCC1C | C1COC1 | 166.198 | 34.8328 | -0.045 | 4 | 0 | 20 | 52.6 |
CCC1=NC(SN1)=NOC | CCc1nc(=NOC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 159.214 | 38.4147 | 0.4957 | 4 | 1 | 19 | 50.27 |
CC(C)N(C)C1=CN=CS1 | CC(C)N(C)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.254 | 45.653 | 1.9877 | 3 | 0 | 22 | 16.13 |
CNNC(=S)N1CC(O)C1 | CNNC(=S)N1CC(O)C1 | true | CCCC(C)C1CC(C)C1 | C1CNC1 | 161.23 | 42.3732 | -1.3282 | 3 | 3 | 21 | 47.53 |
CC1CNS(=O)(=O)N2CC12 | CC1CNS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NCCC2CN21 | 162.214 | 36.5805 | -0.8453 | 2 | 1 | 20 | 49.18 |
CC1(CC1)NCS(C)(=O)=O | CC1(NCS(C)(=O)=O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
NS(=O)(=O)CN1CC1C=O | NS(=O)(=O)CN1CC1C=O | true | CCC1CC1CC(C)(C)C | C1CN1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.24 |
CN=C1OC=CN1C(N)=S | CN=c1occn1C(N)=S | false | CCC1CCCC1C(C)C | N=c1[nH]cco1 | 157.198 | 40.3684 | -0.2967 | 4 | 1 | 17 | 56.45 |
CC(C)C1=NSC(O)=C1Cl | CC(C)c1nsc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 177.656 | 42.8778 | 2.6255 | 3 | 1 | 18 | 33.12 |
CN1CCS(=O)(=O)N1C=N | CN1CCS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 163.202 | 37.0395 | -0.91433 | 4 | 1 | 19 | 64.47 |
CC(N)C1=C(Cl)C(N)=CS1 | CC(N)c1scc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 176.672 | 46.3438 | 2.0034 | 3 | 2 | 19 | 52.04 |
CC(CN)(C=C)S(O)(=O)=O | C=CC(C)(CN)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 165.214 | 39.205 | -0.2224 | 3 | 2 | 21 | 80.39 | |
CCN1CCN(N)S1(=O)=O | CCN1CCN(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 165.218 | 37.0602 | -1.2576 | 3 | 1 | 21 | 66.64 |
CC1=CN2C=NCC2=C1Cl | Cc1cn2c(c1Cl)CN=C2 | false | CC1CC2CCCC2C1C | C1=NCc2cccn21 | 154.6 | 41.773 | 1.83992 | 2 | 0 | 17 | 17.29 |
CC(C#C)C1=CSC(=O)N1 | C#CC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.1877 | 1.1731 | 2 | 1 | 17 | 32.86 |
NCCCNS(=O)(=O)C=C | C=CS(=O)(=O)NCCCN | false | CCCCCC(C)(C)CC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
CC1C2NC(=S)NC2C1=O | CC1C(=O)C2NC(=S)NC12 | false | CC1CC2C(C)C(C)C2C1 | O=C1CC2NC(=S)NC12 | 156.21 | 40.6164 | -0.5799 | 2 | 2 | 18 | 41.13 |
CC1(N)CN(O)S(=O)(=O)C1 | CC1(N)CN(O)S(=O)(=O)C1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 166.202 | 34.8717 | -1.2616 | 4 | 2 | 20 | 83.63 |
CC12COCC1S(=O)(=O)O2 | CC12COCC1S(=O)(=O)O2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)OC2COCC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CCOCS(=O)(=O)COC | CCOCS(=O)(=O)COC | true | CCCCC(C)(C)CCC | 168.214 | 37.2888 | -0.0009 | 4 | 0 | 22 | 52.6 | |
CC1=C(Cl)C(=CO1)C(N)=N | Cc1occ(C(=N)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 158.588 | 39.4711 | 1.52549 | 2 | 2 | 17 | 63.01 |
CC1CC2=C(NSC2=O)N1 | CC1Cc2c([nH]sc2=O)N1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2c1CCN2 | 156.21 | 41.7284 | 0.7929 | 3 | 2 | 18 | 44.89 |
NC1=C2NC(=O)SN2C=C1 | Nc1ccn2sc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cccn2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
O=S1(=O)CCCC2CC1N2 | O=S1(=O)CCCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CCCC2CC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
C=CC1=CN2SC=NC2=N1 | C=Cc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
NC(=O)C1=C(N=NS1)C#C | C#Cc1nnsc1C(N)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 153.166 | 36.3619 | -0.3817 | 4 | 1 | 13 | 68.87 |
COS(=O)(=O)C1=CCCO1 | COS(=O)(=O)C1=CCCO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
O=C1C=NSN1C1CNC1 | O=c1cnsn1C1CNC1 | false | CC1CCCC1C1CCC1 | O=c1cnsn1C1CNC1 | 157.198 | 38.2807 | -0.5509 | 5 | 1 | 17 | 46.92 |
ON1C(C=CNC1=S)C#C | C#CC1C=CNC(=S)N1O | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 154.194 | 41.1202 | 0.0812 | 2 | 2 | 16 | 35.5 |
CC12CS(=O)(=O)OC1CN2 | CC12CS(=O)(=O)OC1CN2 | true | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2NCC2O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
O=S1(=O)NNCC1C1CN1 | O=S1(=O)NNCC1C1CN1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NNCC1C1CN1 | 163.202 | 35.6369 | -2.2356 | 4 | 3 | 19 | 80.14 |
ONS(=O)(=O)C(=C)CC=C | C=CCC(=C)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 163.198 | 37.796 | 0.3848 | 3 | 2 | 19 | 66.4 | |
COC1=CCC2=C1SN=N2 | COC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CC1=NNS(=O)(=O)C2OC12 | CC1=NNS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NN=CC2OC21 | 162.17 | 33.8255 | -0.9798 | 4 | 1 | 16 | 71.06 |
CC1C=CCC2=C1N=CS2 | CC1C=CCc2scnc21 | false | CC1CCCC2CCCC12 | C1=CCc2scnc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
NCCC1NC1S(O)(=O)=O | NCCC1NC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CN1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 102.33 |
CN1CCC=CN1C(N)=S | CN1CCC=CN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CNNCC1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
N=C1NN=C(S1)C=CC#C | C#CC=Cc1n[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ncs1 | 151.194 | 40.1864 | 0.59707 | 3 | 2 | 15 | 52.53 |
NS(=O)(=O)N1CCC1C#N | N#CC1CCN1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 161.186 | 33.8312 | -1.21222 | 3 | 1 | 17 | 87.19 |
N=CN1CC=CNS1(=O)=O | N=CN1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CCNC1(C)CS(=O)(=O)C1 | CCNC1(C)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CN=C1N(O)N(C)C=C1Cl | CN=c1c(Cl)cn(C)n1O | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 37.0845 | 0.2478 | 4 | 1 | 18 | 42.45 |
OC(C#C)C1=CNC(=O)S1 | C#CC(O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 38.7325 | 0.103 | 3 | 2 | 15 | 53.09 |
CC1CC(O)COS1(=O)=O | CC1CC(O)COS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
COCC1=C(N)NC(=N)S1 | COCc1sc(=N)[nH]c1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 39.6498 | 0.28427 | 4 | 3 | 19 | 74.89 |
CONC(=S)N1C=CN=C1 | CONC(=S)n1ccnc1 | false | CCCC(C)C1CCCC1 | c1c[nH]cn1 | 157.198 | 40.3677 | 0.1671 | 4 | 1 | 17 | 39.08 |
OC1=C2CCNN=C2SN1 | OC1=C2CCNN=C2SN1 | true | CC1CCC2CCCCC12 | C1=C2CCNN=C2SN1 | 157.198 | 40.4362 | 0.3142 | 5 | 3 | 17 | 56.65 |
O=S1(=O)CC(C1)NCC#N | N#CCNC1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.198 | 36.0575 | -1.10342 | 4 | 1 | 18 | 69.96 |
OC1CCC2NC(=S)NC12 | OC1CCC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2CCCC2N1 | 158.226 | 41.6862 | -0.644 | 2 | 3 | 20 | 44.29 |
CC(O)(C=C)C1=NC=NS1 | C=CC(C)(O)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.6768 | 0.9316 | 4 | 1 | 18 | 46.01 |
O=C1C=CCCCS1(=O)=O | O=C1C=CCCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1C=CCCCS1(=O)=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
NC1=CSC(=N1)C#CC=C | C=CC#Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
C=CS(=O)(=O)OC(=C)C#N | C=CS(=O)(=O)OC(=C)C#N | true | CCC(C)CC(C)(C)CC | 159.166 | 34.9548 | 0.51358 | 4 | 0 | 15 | 67.16 | |
CC1CC2=C(O1)C(N)=NS2 | CC1Cc2snc(N)c2O1 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1OCC2 | 156.21 | 40.3204 | 1.0487 | 4 | 1 | 18 | 48.14 |
CCS(=O)(=O)CC1(C)CC1 | CCS(=O)(=O)CC1(C)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 162.254 | 41.6688 | 1.2212 | 2 | 0 | 24 | 34.14 |
CON1C=C(Cl)C=CC1=O | COn1cc(Cl)ccc1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 159.572 | 38.216 | 0.5601 | 3 | 0 | 16 | 31.23 |
NS(=O)(=O)C1(CNC1)C#C | C#CC1(S(N)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 160.198 | 37.5409 | -1.7499 | 3 | 2 | 18 | 72.19 |
CC=COCC1=NC=CS1 | CC=COCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 41.717 | 2.1933 | 3 | 0 | 19 | 22.12 |
CC(O)S(=O)(=O)NN(C)C | CC(O)S(=O)(=O)NN(C)C | true | CC(C)CC(C)(C)C(C)C | 168.218 | 37.4233 | -1.2793 | 4 | 2 | 22 | 69.64 | |
CC(=CC=O)C1=CSN=C1 | CC(=CC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CN(C(N)=S)C(=O)CC#C | C#CCC(=O)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 156.21 | 43.0054 | -0.2883 | 2 | 1 | 18 | 46.33 | |
CC(O)C=C1CNC(=S)N1 | CC(O)C=C1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | C=C1CNC(=S)N1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
CCC1=C(C)SN=C1CN | CCc1c(CN)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
COC1=CN(C)C(C)=C1Cl | COc1cn(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.712 | 1.99552 | 2 | 0 | 20 | 14.16 |
CNC1=CSC(NC=O)=C1 | CNc1csc(NC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 43.5524 | 1.3581 | 3 | 2 | 18 | 41.13 |
O=S1(=O)C=C(C=N1)C1CO1 | O=S1(=O)C=C(C2CO2)C=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(C2CO2)C=N1 | 159.166 | 35.2348 | -0.3167 | 3 | 0 | 15 | 59.03 |
NC(=O)C#CC1=CSC=C1 | NC(=O)C#Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 151.19 | 40.3914 | 0.5849 | 2 | 1 | 15 | 43.09 |
COC1=C(N)C=C(CO)S1 | COc1sc(CO)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 41.2062 | 0.8312 | 4 | 2 | 19 | 55.48 |
CC(C)CNC1=NN=CS1 | CC(C)CNc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.242 | 43.2367 | 1.606 | 4 | 1 | 21 | 37.81 |
CC1CN1N1C=C(Cl)C=N1 | CC1CN1n1cc(Cl)cn1 | false | CC1CCC(C2CC2C)C1 | c1cnn(N2CC2)c1 | 157.604 | 39.783 | 0.8766 | 3 | 0 | 18 | 20.83 |
CN(C)C1COS(=O)(=O)C1 | CN(C)C1COS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
CC1(C)CCC2=C1SN=C2 | CC1(C)CCc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CCC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
S=C(NCCC#N)N1CC1 | N#CCCNC(=S)N1CC1 | false | CCCCCC(C)C1CC1 | C1CN1 | 155.226 | 42.4037 | 0.09018 | 2 | 1 | 19 | 38.83 |
O=S1(=O)CC(=NN1)C1CO1 | O=S1(=O)CC(C2CO2)=NN1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CO2)=NN1 | 162.17 | 34.0975 | -1.3258 | 4 | 1 | 16 | 71.06 |
CN1C(=N)SN=C1CC#N | Cn1c(CC#N)nsc1=N | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 154.198 | 36.2567 | 0.02715 | 5 | 1 | 16 | 65.46 |
CCN1C=C(Cl)C(=O)N=N1 | CCn1cc(Cl)c(=O)nn1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]nn1 | 159.576 | 36.976 | 0.3116 | 4 | 0 | 16 | 47.78 |
NC1=CS(=O)(=O)C=CC1=O | NC1=CS(=O)(=O)C=CC1=O | true | CC1CCC(C)(C)CC1C | O=C1C=CS(=O)(=O)C=C1 | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
OCC1=NC(=N)SN1C=C | C=Cn1sc(=N)nc1CO | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 157.198 | 38.2685 | 0.01687 | 5 | 2 | 17 | 61.9 |
C=NN=CC1CS(=O)(=O)C1 | C=NN=CC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.198 | 40.1848 | -0.2826 | 4 | 0 | 18 | 58.86 |
CN1C(=S)N(N)C2CC12C | CN1C(=S)N(N)C2CC21C | false | CC1C(C)C2CC2(C)C1C | S=C1NC2CC2N1 | 157.242 | 43.1974 | -0.0766 | 2 | 1 | 21 | 32.5 |
C1CC(C1)N=C1NSC=N1 | c1nc(=NC2CCC2)[nH]s1 | false | C1CCC(CC2CCC2)C1 | c1nc(=NC2CCC2)[nH]s1 | 155.226 | 39.6667 | 0.9244 | 3 | 1 | 19 | 41.04 |
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