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=C(NC=O)SC=C1O | Cc1c(O)csc1NC=O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.4075 | 1.33042 | 3 | 2 | 17 | 49.33 |
CC(O)C(CN)S(N)(=O)=O | CC(O)C(CN)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 168.218 | 37.6304 | -2.017 | 4 | 3 | 22 | 106.41 | |
OCCCC#CS(O)(=O)=O | O=S(=O)(O)C#CCCCO | false | CCCCCCC(C)(C)C | 164.182 | 35.6444 | -0.3924 | 3 | 2 | 18 | 74.6 | |
NC(=S)NC1=C(O)NC=C1 | NC(=S)Nc1cc[nH]c1O | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.198 | 42.8656 | 0.3758 | 2 | 4 | 17 | 74.07 |
CCC(O)CC1=NC=NS1 | CCC(O)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
OCC=CN1SC=CC1=N | N=c1ccsn1C=CCO | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 156.21 | 40.5795 | 0.49207 | 4 | 2 | 18 | 49.01 |
CC=CC1=NN(C)C(=O)S1 | CC=Cc1nn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 156.21 | 42.063 | 0.8749 | 4 | 0 | 18 | 34.89 |
CN=CN1C=C(Cl)C=C1N | CN=Cn1cc(Cl)cc1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.604 | 43.6684 | 1.2299 | 3 | 1 | 18 | 43.31 |
CC1(OC2=NSC=C12)C=O | CC1(C=O)Oc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CO2 | 155.178 | 36.158 | 0.9496 | 4 | 0 | 15 | 39.19 |
CCNN=CNS(C)(=O)=O | CCNN=CNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 40.1482 | -0.9116 | 4 | 2 | 21 | 70.56 | |
CC1CC1NC1=CSN=C1 | CC1CC1Nc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1NC1CC1 | 154.238 | 43.3057 | 1.9634 | 3 | 1 | 20 | 24.92 |
CC1=C(CN2CC2)C=NS1 | Cc1sncc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1CN1CC1 | 154.238 | 42.128 | 1.26712 | 3 | 0 | 20 | 15.9 |
CC1CN(C)C(=S)N(N)C1 | CC1CN(C)C(=S)N(N)C1 | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 159.258 | 45.2854 | 0.0285 | 2 | 1 | 23 | 32.5 |
CC(=O)C1=NSC(C)=C1N | CC(=O)c1nsc(C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 156.21 | 41.2679 | 1.23632 | 4 | 1 | 18 | 55.98 |
CC1=CC2=C(S1)C(=N)NC2 | Cc1cc2c(s1)C(=N)NC2 | false | CC1CC2CCC(C)C2C1 | N=C1NCc2ccsc21 | 152.222 | 42.7244 | 1.48509 | 2 | 2 | 18 | 35.88 |
ClC1=COC(OCC#C)=C1 | C#CCOc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 156.568 | 38.046 | 1.945 | 2 | 0 | 15 | 22.37 |
CC1=C(C)C(CCN)=NS1 | Cc1snc(CCN)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.254 | 44.3464 | 1.26114 | 3 | 1 | 22 | 38.91 |
NC(CO)=CS(=O)(=O)C=C | C=CS(=O)(=O)C=C(N)CO | false | CCC(C)CC(C)(C)CC | 163.198 | 38.473 | -0.6629 | 4 | 2 | 19 | 80.39 | |
CCOC1=NSC(CC)=N1 | CCOc1nsc(CC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 158.226 | 40.456 | 1.4992 | 4 | 0 | 20 | 35.01 |
C=COC1=CCNS1(=O)=O | C=COC1=CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
OC1=C2CNC1=C(Cl)C=C2 | Oc1c2ccc(Cl)c1NC2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)NC2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
COC1=C(O)SC=C1C#C | C#Cc1csc(O)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
CC1OC2=C(SN=C2)C1N | CC1Oc2cnsc2C1N | false | CC1CC2CCCC2C1C | c1nsc2c1OCC2 | 156.21 | 39.1324 | 0.9238 | 4 | 1 | 18 | 48.14 |
CC1=C(CCC1)NC(N)=S | CC1=C(NC(N)=S)CCC1 | false | CC(C)CC1CCCC1C | C1=CCCC1 | 156.254 | 46.4721 | 1.2775 | 1 | 2 | 22 | 38.05 |
CCC=CN(C=N)C(N)=S | CCC=CN(C=N)C(N)=S | true | CCCCC(CC)C(C)C | 157.242 | 46.8391 | 1.06277 | 2 | 2 | 21 | 53.11 | |
C#CC1=CC(=NS1)C1CO1 | C#Cc1cc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)ns1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
C=CC1NCCOS1(=O)=O | C=CC1NCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNCCO1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
OC1CNC2=CSN=C2C1 | OC1CNc2csnc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1NCCC2 | 156.21 | 40.3145 | 0.472 | 4 | 2 | 18 | 45.15 |
ClC1=CON=C1NC1CC1 | Clc1conc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(NC2CC2)no1 | 158.588 | 38.1577 | 1.9023 | 3 | 1 | 17 | 38.06 |
OC(CC1=CSN=C1)C=O | O=CC(O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 37.8888 | 0.2454 | 4 | 1 | 17 | 50.19 |
O=S1(=O)C=NC(=C1)N1CC1 | O=S1(=O)C=NC(N2CC2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=NC(N2CC2)=C1 | 158.182 | 37.0678 | -0.4424 | 4 | 0 | 16 | 49.51 |
OCCNCC1=CC=NS1 | OCCNCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 158.226 | 40.9065 | 0.225 | 4 | 2 | 20 | 45.15 |
CCCOC1=NNC=C1Cl | CCCOc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 160.604 | 39.3837 | 1.8519 | 2 | 1 | 19 | 37.91 |
CC1NC1C1=NSC(C)=N1 | Cc1nc(C2NC2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)ns1 | 155.226 | 39.9847 | 0.87932 | 4 | 1 | 19 | 47.72 |
NC1=NC(=CS1)C(=C)CO | C=C(CO)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
COC(=C)C(=C)S(N)(=O)=O | C=C(OC)C(=C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
CC(O)C1=C(O)SC=C1C | Cc1csc(O)c1C(C)O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 158.222 | 41.3546 | 1.81542 | 3 | 2 | 20 | 40.46 |
COCC(C)CS(N)(=O)=O | COCC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 39.0142 | -0.4426 | 3 | 1 | 23 | 69.39 | |
CNC(=S)N1C=CC(Cl)=C1 | CNC(=S)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 174.656 | 46.4977 | 1.4939 | 2 | 1 | 17 | 16.96 |
CC(N)C1(C)CS(=O)(=O)N1 | CC(N)C1(C)CS(=O)(=O)N1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NC1=C(Cl)C(N)=C(S1)C#C | C#Cc1sc(N)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 172.64 | 46.0888 | 1.5472 | 3 | 2 | 15 | 52.04 |
O1C=CC(=N1)C1=CN=NS1 | c1cc(-c2cnns2)no1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnns2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC=C1CNC(=S)NN=C1 | CC=C1C=NNC(=S)NC1 | false | CCC1CCCC(C)CC1 | C=C1C=NNC(=S)NC1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CC=CC1=C(Cl)C(Cl)=CN1 | CC=Cc1[nH]cc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 176.046 | 45.5207 | 3.3546 | 0 | 1 | 17 | 15.79 |
CNS(=O)(=O)CC1(C)CO1 | CNS(=O)(=O)CC1(C)CO1 | true | CCC(C)(C)CC1(C)CC1 | C1CO1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 58.7 |
CCC(N)C1=NSC(C)=C1 | CCC(N)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.254 | 44.0704 | 1.86132 | 3 | 1 | 22 | 38.91 |
NC(N)=CC1=NSC=C1O | NC(N)=Cc1nscc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 40.1306 | 0.0645 | 5 | 3 | 17 | 85.16 |
OCC12CC(CC1)S2(=O)=O | O=S1(=O)C2CCC1(CO)C2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 162.21 | 36.3756 | -0.3016 | 3 | 1 | 20 | 54.37 |
NC1CC1C1=CNC(=O)S1 | NC1CC1c1c[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]cc(C2CC2)s1 | 156.21 | 40.2731 | 0.251 | 3 | 2 | 18 | 58.88 |
CC1CNN(C)C(=S)NC1 | CC1CNC(=S)N(C)NC1 | false | CC1CCC(C)C(C)CC1 | S=C1NCCCNN1 | 159.258 | 45.5304 | -0.053 | 2 | 2 | 23 | 27.3 |
CC1=COC(=C)S(=O)(=O)N1 | C=C1OC=C(C)NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1OC=CNS1(=O)=O | 161.182 | 36.0375 | 0.2685 | 3 | 1 | 17 | 55.4 |
OCCCN=C1NSC=N1 | OCCCN=c1ncs[nH]1 | false | CCCCCC1CCCC1 | N=c1ncs[nH]1 | 159.214 | 38.5975 | -0.2457 | 4 | 2 | 19 | 61.27 |
CCCOC1=CSC(N)=N1 | CCCOc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 42.3124 | 1.5141 | 4 | 1 | 20 | 48.14 |
NNS(=O)(=O)C1CCC1O | NNS(=O)(=O)C1CCC1O | true | CCC(C)(C)C1CCC1C | C1CCC1 | 166.202 | 35.2717 | -1.6972 | 4 | 3 | 20 | 92.42 |
CN1C=C(N)C=C(Cl)C1=O | Cn1cc(N)cc(Cl)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 158.588 | 41.1054 | 0.6209 | 3 | 1 | 17 | 48.02 |
CCCNC(=S)N(C)CC | CCCNC(=S)N(C)CC | true | CCCCC(C)C(C)CC | 160.286 | 49.1957 | 1.2226 | 1 | 1 | 26 | 15.27 | |
O=C1SNC2=C1CC1CC21 | O=c1s[nH]c2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | O=c1s[nH]c2c1CC1CC21 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
C=C1OC2=CSC=C2C1=C | C=c1oc2cscc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2cscc2c1=C | 150.202 | 44.385 | 1.3149 | 2 | 0 | 16 | 13.14 |
CC12COC1S(=O)(=O)CO2 | CC12COC1S(=O)(=O)CO2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)COC2COC21 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
NC(C=C)C=CS(O)(=O)=O | C=CC(N)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 38.861 | -0.0988 | 3 | 2 | 19 | 80.39 | |
ON1C=C(SC1=N)C1CC1 | N=c1sc(C2CC2)cn1O | false | CC1CC(C2CC2)CC1C | N=c1[nH]cc(C2CC2)s1 | 156.21 | 37.3232 | 1.14377 | 4 | 2 | 18 | 49.01 |
CC1=NSC2=C1C(N)=NO2 | Cc1nsc2onc(N)c12 | false | CC1CCC2CCC(C)C12 | c1noc2sncc12 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
O=C1C=COC2=C1C=CS2 | O=c1ccoc2sccc12 | false | CC1CCCC2CCCC12 | O=c1ccoc2sccc12 | 152.174 | 40.361 | 1.8545 | 3 | 0 | 14 | 30.21 |
NC1CC1C#CS(O)(=O)=O | NC1CC1C#CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 161.182 | 35.407 | -0.8177 | 3 | 2 | 17 | 80.39 |
COC(=O)C1CCS1(=O)=O | COC(=O)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CC(N)C1=C(O)N=C(N)S1 | CC(N)c1sc(N)nc1O | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 159.214 | 40.7936 | 0.4506 | 5 | 3 | 19 | 85.16 |
ClC1=CC2=NC=CN2C=C1 | Clc1ccn2ccnc2c1 | false | CC1CCC2CCCC2C1 | c1ccn2ccnc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CCC=CCNC(=S)NO | CCC=CCNC(=S)NO | true | CCCCCCC(C)CC | 160.242 | 44.9539 | 0.8059 | 2 | 3 | 22 | 44.29 | |
OCC1CC2CN2C(=S)N1 | OCC1CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NCCC2CN12 | 158.226 | 41.7185 | -0.6903 | 2 | 2 | 20 | 35.27 |
NC1=C(Cl)C(=NO1)[N+]([O-])=O | Nc1onc([N+](=O)[O-])c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 163.52 | 32.5798 | 0.8184 | 5 | 1 | 12 | 95.19 |
N1C2C=CC1C1=CSC=C21 | C1=CC2NC1c1cscc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2NC1c1cscc12 | 149.218 | 42.0767 | 2.0033 | 2 | 1 | 17 | 12.03 |
CCCNS(=O)(=O)C=NN | CCCNS(=O)(=O)C=NN | true | CCCCC(C)(C)CCC | 165.218 | 39.8929 | -0.7822 | 4 | 2 | 21 | 84.55 | |
CCN1SN=C(C#C)C1=N | C#Cc1nsn(CC)c1=N | false | CCC1CCC(CC)C1C | N=c1cns[nH]1 | 153.21 | 39.5677 | 0.42527 | 4 | 1 | 17 | 41.67 |
NCCONC(=S)NC=C | C=CNC(=S)NOCCN | false | CCCCCC(C)CCC | 161.23 | 44.0728 | -0.5157 | 3 | 3 | 21 | 59.31 | |
NC1=C(O)C(=N)C(Cl)=CN1 | N=c1c(Cl)c[nH]c(N)c1O | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]cc1 | 159.576 | 37.7346 | 0.43537 | 3 | 4 | 16 | 85.89 |
O=S1(=O)CCC2=C1NC=C2 | O=S1(=O)CCc2cc[nH]c21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2cc[nH]c21 | 157.194 | 36.5495 | 0.3445 | 2 | 1 | 17 | 49.93 |
CCN(O)C(=S)NCCN | CCN(O)C(=S)NCCN | true | CCCCC(C)C(C)CC | 163.246 | 43.8216 | -0.4693 | 3 | 3 | 23 | 61.52 | |
NN1CC(O)C(=C)S1(=O)=O | C=C1C(O)CN(N)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCNS1(=O)=O | 164.186 | 34.96 | -1.6199 | 4 | 2 | 18 | 83.63 |
C=COC1=CC=NS1(=O)=O | C=COC1=CC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=N1 | 159.166 | 36.7768 | 0.4021 | 3 | 0 | 15 | 55.73 |
CCC1(C)CONS1(=O)=O | CCC1(C)CONS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCON1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
O=S1(=O)C2OC2C2CC1C2 | O=S1(=O)C2CC(C2)C2OC21 | false | CC1(C)C2CC(C2)C2CC21 | O=S1(=O)C2CC(C2)C2OC21 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 46.67 |
ClC1=CC(=O)NN=C1C=C | C=Cc1n[nH]c(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccn[nH]1 | 156.572 | 39.9587 | 1.0663 | 2 | 1 | 15 | 45.75 |
NC=C(CS(N)(=O)=O)C#N | N#CC(=CN)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.186 | 35.8576 | -1.35892 | 4 | 2 | 17 | 109.97 | |
NC1=CN2C=NSC2=C1O | Nc1cn2cnsc2c1O | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
N#CCNCC1=CSC=N1 | N#CCNCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 39.4337 | 0.75628 | 4 | 1 | 17 | 48.71 |
CC1=NSN=C1OC1CC1 | Cc1nsnc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1nsnc1OC1CC1 | 156.21 | 38.296 | 1.38772 | 4 | 0 | 18 | 35.01 |
CNC1=CC=C(S1)C1CC1 | CNc1ccc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 153.25 | 45.8407 | 2.6672 | 2 | 1 | 21 | 12.03 |
CC1=C(C)C(C#N)=C(C)S1 | Cc1sc(C)c(C#N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 151.234 | 43.245 | 2.54504 | 2 | 0 | 19 | 23.79 |
CC1=CSC(C=NN=C)=C1 | C=NN=Cc1cc(C)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 46.199 | 2.09102 | 3 | 0 | 18 | 24.72 |
OCS(=O)(=O)NC=CC=C | C=CC=CNS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 163.198 | 38.4783 | -0.4447 | 3 | 2 | 19 | 66.4 | |
CN1CC2(N)CC2S1(=O)=O | CN1CC2(N)CC2S1(=O)=O | true | CC1CC2(C)CC2C1(C)C | O=S1(=O)NCC2CC21 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.4 |
CC(OCC=O)S(C)(=O)=O | CC(OCC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
O=C1OC(CN2CC2)=CS1 | O=c1oc(CN2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1oc(CN2CC2)cs1 | 157.194 | 38.132 | 0.5169 | 4 | 0 | 17 | 33.22 |
O=C(NC1=NN=CS1)C#C | C#CC(=O)Nc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 153.166 | 37.3717 | 0.1098 | 4 | 1 | 13 | 54.88 |
O=C1NC(=S)N2C=NCC12 | O=C1NC(=S)N2C=NCC12 | true | CC1CC(C)C2CCCC12 | O=C1NC(=S)N2C=NCC12 | 155.182 | 39.7267 | -0.8864 | 3 | 1 | 15 | 44.7 |
NC1=C(N)N=C(OC=C)S1 | C=COc1nc(N)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 41.7638 | 0.8298 | 5 | 2 | 17 | 74.16 |
CS(=O)(=O)N1CCOC1=N | CS(=O)(=O)N1CCOC1=N | true | CC1CCCC1C(C)(C)C | N=C1NCCO1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
S=C1NCC2(COC=C2)N1 | S=C1NCC2(C=COC2)N1 | false | CC1CCC2(CCCC2)C1 | S=C1NCC2(C=COC2)N1 | 156.21 | 41.5594 | -0.2532 | 2 | 2 | 18 | 33.29 |
ClC1=CNC2=C1CCC2=C | C=C1CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C=C1CCc2cc[nH]c21 | 153.612 | 43.1577 | 2.6275 | 0 | 1 | 18 | 15.79 |
CS(=O)(=O)C1CN(O)C=N1 | CS(=O)(=O)C1CN(O)C=N1 | true | CC1CCC(C(C)(C)C)C1 | C1=NCCN1 | 164.186 | 35.6163 | -0.9098 | 5 | 1 | 18 | 69.97 |
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