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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1=CC2=C(C1)SC=C2 | NCC1=Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
S=C1N2CC2C2=CCON12 | S=C1N2OCC=C2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2OCC=C2C2CN12 | 154.194 | 38.966 | 0.1002 | 2 | 0 | 16 | 15.48 |
CC1=CC(Cl)=C2OCCN12 | Cc1cc(Cl)c2n1CCO2 | false | CC1CC(C)C2CCCC12 | c1cc2n(c1)CCO2 | 157.6 | 39.674 | 1.84232 | 2 | 0 | 18 | 14.16 |
CCC1=C(C)N=C(CN)S1 | CCc1sc(CN)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
OC1=C(SN=C1)C=CC#C | C#CC=Cc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
C=C1C2NC2C2=C1SN=C2 | C=C1c2sncc2C2NC12 | false | CC1C2CCCC2C2CC12 | C=C1c2sncc2C2NC12 | 150.206 | 40.8127 | 1.1828 | 3 | 1 | 16 | 34.83 |
CCS(=O)(=O)NC(C)CO | CCS(=O)(=O)NC(C)CO | true | CCC(C)CC(C)(C)CC | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
CC1CC(C2CO2)S1(=O)=O | CC1CC(C2CO2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCC1C1CO1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
CCC1=CC(Cl)=C(OC)S1 | CCc1cc(Cl)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.668 | 45.259 | 2.9725 | 2 | 0 | 19 | 9.23 |
CCN(C)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(C)CC | false | CCC(C)C(C)(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
CC1(C)C(O)C2=CSC=C12 | CC1(C)c2cscc2C1O | false | CC1C2CCCC2C1(C)C | c1scc2c1CC2 | 154.234 | 42.3048 | 2.0727 | 2 | 1 | 20 | 20.23 |
OC1=CSC(C#C)=C1C#N | C#Cc1scc(O)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.174 | 38.6338 | 1.30668 | 3 | 1 | 13 | 44.02 |
CC1C2CC2NC(=S)N1C | CC1C2CC2NC(=S)N1C | true | CC1CC2CC2C(C)C1C | S=C1NCC2CC2N1 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
O=S1(=O)NNCC2CC1C2 | O=S1(=O)NNCC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NNCC2CC1C2 | 162.214 | 36.5702 | -0.7974 | 3 | 2 | 20 | 58.2 |
C=NN1C(=N)SC=C1C#N | C=Nn1c(C#N)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 152.182 | 37.8257 | 0.36445 | 5 | 1 | 14 | 64.93 |
ONC(=S)N(C=N)C1CC1 | N=CN(C(=S)NO)C1CC1 | false | CCC(C)C(CC)C1CC1 | C1CC1 | 159.214 | 41.1649 | 0.32157 | 3 | 3 | 19 | 59.35 |
COC1=CSC(C#C)=C1C | C#Cc1scc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CC1=C2OC=C(Cl)C2=NS1 | Cc1snc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2nscc2o1 | 173.624 | 41.633 | 2.85112 | 3 | 0 | 14 | 26.03 |
CC1COCS(=O)(=O)NN1 | CC1COCS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCCNN1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 67.43 |
CC(=O)CC#CS(O)(=O)=O | CC(=O)CC#CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 162.166 | 34.6226 | -0.1858 | 3 | 1 | 16 | 71.44 | |
CC1(CCO)CS(=O)(=O)C1 | CC1(CCO)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
CC12CNC1S(=O)(=O)NO2 | CC12CNC1S(=O)(=O)NO2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NOC2CNC21 | 164.186 | 33.3362 | -1.461 | 4 | 2 | 18 | 67.43 |
CC=CC1=C(Cl)C=CN1N | CC=Cc1c(Cl)ccn1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 156.616 | 44.3004 | 1.8884 | 2 | 1 | 19 | 30.95 |
CC1=C2C(C)=NSC2=NN1 | Cc1nsc2n[nH]c(C)c12 | false | CC1CCC2CCC(C)C12 | c1nsc2n[nH]cc12 | 153.21 | 41.2397 | 1.63624 | 3 | 1 | 17 | 41.57 |
O=C(C1CN1)C1=CN=NS1 | O=C(c1cnns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnns1)C1CN1 | 155.182 | 36.0302 | -0.3074 | 5 | 1 | 15 | 64.79 |
CC(O)(CO)CS(C)(=O)=O | CC(O)(CO)CS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 168.214 | 37.4204 | -1.2257 | 4 | 2 | 22 | 74.6 | |
CC=CC1=C(C)C(=O)NS1 | CC=Cc1s[nH]c(=O)c1C | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 155.222 | 44.3847 | 1.77792 | 2 | 1 | 19 | 32.86 |
CC(=C)N=C1CNC(=S)N1 | C=C(C)N=C1CNC(=S)N1 | false | CC(C)CC1CCC(C)C1 | N=C1CNC(=S)N1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
OCC1=C2SN=CN2C=C1 | OCc1ccn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2c1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
NC1CCC(=O)NS1(=O)=O | NC1CCC(=O)NS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CCCS(=O)(=O)N1 | 164.186 | 34.2719 | -1.489 | 4 | 2 | 18 | 89.26 |
C=CC(=O)C1CNC(=S)N1 | C=CC(=O)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 156.21 | 42.7284 | -0.4122 | 2 | 2 | 18 | 41.13 |
ON=CN1CCCS1(=O)=O | O=S1(=O)CCCN1C=NO | false | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.186 | 35.3883 | -0.5606 | 4 | 1 | 18 | 69.97 |
NS(=O)(=O)C1=CCC2OC12 | NS(=O)(=O)C1=CCC2OC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2OC2C1 | 161.182 | 34.4682 | -0.6701 | 3 | 1 | 17 | 72.69 |
CN1C=C(Cl)C(ON=C)=N1 | C=NOc1nn(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 159.576 | 38.395 | 1.0679 | 4 | 0 | 16 | 39.41 |
CC(O)C1=CN(C)C=C1Cl | CC(O)c1cn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.616 | 41.0568 | 1.7318 | 2 | 1 | 20 | 25.16 |
CC=C1COC(C)S1(=O)=O | CC=C1COC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1COCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CNN1C(=O)C2CN2C1=S | CNN1C(=O)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | O=C1NC(=S)N2CC12 | 157.198 | 38.9977 | -1.0679 | 3 | 1 | 17 | 35.35 |
CC1=C(SC=C1CN)C#C | C#Cc1scc(CN)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
C=CS(=O)(=O)CCNC=N | C=CS(=O)(=O)CCNC=N | true | CCCCCC(C)(C)CC | 162.214 | 40.7702 | -0.25863 | 3 | 2 | 20 | 70.02 | |
CC(=O)C1=C(C)C=C(N)S1 | CC(=O)c1sc(N)cc1C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
NNS(=O)(=O)C1=CC=CC1 | NNS(=O)(=O)C1=CC=CC1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 160.198 | 38.0829 | -0.3767 | 3 | 2 | 18 | 72.19 |
NC1=C2NCCN2C=C1Cl | Nc1c(Cl)cn2c1NCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCN2 | 157.604 | 42.3441 | 1.1492 | 3 | 2 | 18 | 42.98 |
C=CCS(=O)(=O)CCC#N | C=CCS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 | |
CC1=NOC2=C1SC=C2N | Cc1noc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2oncc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1CC2=CSC(C=C)=C12 | C=Cc1scc2c1C(C)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 150.246 | 46.529 | 3.0507 | 1 | 0 | 20 | 0 |
C=CNC(=S)N(C=C)C=C | C=CNC(=S)N(C=C)C=C | true | CCCC(C)C(CC)CC | 154.238 | 48.1637 | 1.5934 | 1 | 1 | 20 | 15.27 | |
NC1CC1NC1=NC=CS1 | NC1CC1Nc1nccs1 | false | CC1CC1CC1CCCC1 | c1csc(NC2CC2)n1 | 155.226 | 42.1171 | 0.6546 | 4 | 2 | 19 | 50.94 |
N=C1NC2=C(ONC=C2)S1 | N=c1[nH]c2c(s1)ONC=C2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)ONC=C2 | 155.182 | 37.3221 | 0.42337 | 4 | 3 | 15 | 60.9 |
C=CC1CC(=C)NC(=S)N1 | C=CC1CC(=C)NC(=S)N1 | true | CCC1CC(C)CC(C)C1 | C=C1CCNC(=S)N1 | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
C#CCCNC1=CSN=C1 | C#CCCNc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.222 | 44.0537 | 1.5783 | 3 | 1 | 18 | 24.92 |
CNS(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 160.198 | 39.0882 | -0.8129 | 2 | 2 | 18 | 58.2 | |
CC1=C(C=C(N)S1)N1CC1 | Cc1sc(N)cc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(N2CC2)cs1 | 154.238 | 45.6814 | 1.45872 | 3 | 1 | 20 | 29.03 |
CN1N=CC2CC2NC1=S | CN1N=CC2CC2NC1=S | true | CC1CCC2CC2CC1C | S=C1NN=CC2CC2N1 | 155.226 | 43.8837 | 0.1806 | 2 | 1 | 19 | 27.63 |
CC1=C(OC=C)C(Cl)=CN1 | C=COc1c(Cl)c[nH]c1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 41.3647 | 2.49882 | 1 | 1 | 18 | 25.02 |
NC1=NSC(CNC=O)=C1 | Nc1cc(CNC=O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 39.4301 | -0.0287 | 4 | 2 | 17 | 68.01 |
CC=C1CS(=O)(=O)NC1=N | CC=C1CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=N | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CCNC1=NC=C(S1)C=O | CCNc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
OC1=CC=C2CNC1=C2Cl | Oc1ccc2c(Cl)c1NC2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)NC2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
CCN(C)C(=S)NCC#C | C#CCNC(=S)N(C)CC | false | CCCCC(C)C(C)CC | 156.254 | 47.7377 | 0.4458 | 1 | 1 | 22 | 15.27 | |
CNC(C=C)C1=CSN=C1 | C=CC(NC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.238 | 44.1117 | 1.5896 | 3 | 1 | 20 | 24.92 |
NC1=C(C=CS1)C1CCC1 | Nc1sccc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 153.25 | 45.3234 | 2.5978 | 2 | 1 | 21 | 26.02 |
CCC1=CC(=NS1)C(C)O | CCc1cc(C(C)O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CC1=C(SC=C1C#C)C=O | C#Cc1csc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 150.202 | 42.3785 | 1.85032 | 2 | 0 | 16 | 17.07 |
OS(=O)(=O)C(=C)CCC=C | C=CCCC(=C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CC1NN(C)C(=S)N2CC12 | CC1NN(C)C(=S)N2CC12 | true | CC1CC(C)C2CC2C1C | S=C1NNCC2CN12 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
O=C1SNC(=C1)C1CCC1 | O=c1cc(C2CCC2)[nH]s1 | false | CC1CCC(C2CCC2)C1 | O=c1cc(C2CCC2)[nH]s1 | 155.222 | 41.5317 | 1.7039 | 2 | 1 | 19 | 32.86 |
CCC=C(C)OS(C)(=O)=O | CCC=C(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 | |
CC#CCOC1=NC=CS1 | CC#CCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
CC1=CC=NNC(=S)NC1 | CC1=CC=NNC(=S)NC1 | true | CC1CCCCC(C)CC1 | S=C1NCC=CC=NN1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CC1=C(O)SN=C1CCO | Cc1c(CCO)nsc1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.21 | 39.3056 | 0.69192 | 4 | 2 | 19 | 53.35 |
COS(=O)(=O)C1CCC1N | COS(=O)(=O)C1CCC1N | true | CCC(C)(C)C1CCC1C | C1CCC1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CCCN(O)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)CCC | false | CCCC(C)C(C)(C)CC | 163.198 | 36.5363 | 0.0081 | 3 | 1 | 19 | 57.61 | |
C=CC1=CS(=O)(=O)C(=O)O1 | C=CC1=CS(=O)(=O)C(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=C1OC=CS1(=O)=O | 160.15 | 33.6808 | 0.5788 | 4 | 0 | 14 | 60.44 |
NC(=N)C1=C2CNC2=CS1 | N=C(N)c1scc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 153.21 | 42.6618 | 0.95767 | 3 | 3 | 17 | 61.9 |
CC(=O)C1=C(N)SN=C1N | CC(=O)c1c(N)nsc1N | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 157.198 | 40.9433 | 0.5101 | 5 | 2 | 17 | 82 |
CC1=C(Cl)C(NN=C)=NO1 | C=NNc1noc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 159.576 | 39.4217 | 1.66392 | 4 | 1 | 16 | 50.42 |
NCC=CCNS(N)(=O)=O | NCC=CCNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 39.3043 | -1.7056 | 3 | 3 | 21 | 98.21 | |
CNC1=C(N=CS1)C(C)O | CNc1scnc1C(C)O | false | CCC1CCCC1C(C)C | c1cscn1 | 158.226 | 42.2945 | 1.2381 | 4 | 2 | 20 | 45.15 |
C#CC1=CC=C(S1)C1CO1 | C#Cc1ccc(C2CO2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 150.202 | 40.947 | 1.8007 | 2 | 0 | 16 | 12.53 |
C=COC1=C(SC=C1)C#N | C=COc1ccsc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 39.859 | 2.14208 | 3 | 0 | 15 | 33.02 |
CCC1C(N)S(=O)(=O)N1O | CCC1C(N)S(=O)(=O)N1O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 34.5997 | -0.9156 | 4 | 2 | 20 | 83.63 |
C=CC(=O)C1=NC(=N)SN1 | C=CC(=O)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 155.182 | 36.8469 | 0.31937 | 4 | 2 | 15 | 69.6 |
CC(C)C1OS(=O)(=O)C1N | CC(C)C1OS(=O)(=O)C1N | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 165.214 | 36.6062 | -0.3442 | 4 | 1 | 21 | 69.39 |
CC1=CC(CN)=C(CN)S1 | Cc1cc(CN)c(CN)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.254 | 44.8388 | 0.97392 | 3 | 2 | 22 | 52.04 |
CC(N)CC1=NC(O)=CS1 | CC(N)Cc1nc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 41.1322 | 0.7384 | 4 | 2 | 20 | 59.14 |
CCC(C)NC(=S)NC=C | C=CNC(=S)NC(C)CC | false | CCCC(C)CC(C)CC | 158.27 | 48.8194 | 1.3925 | 1 | 2 | 24 | 24.06 | |
NC(=S)NCCCOC=C | C=COCCCNC(N)=S | false | CCCCCCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
C=CC1=CSC=C1C1CO1 | C=Cc1cscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 152.218 | 43.103 | 2.4624 | 2 | 0 | 18 | 12.53 |
CN1N=C(CNC1=S)C=O | CN1N=C(C=O)CNC1=S | false | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
NC(=S)N1CCC=C1C#C | C#CC1=CCCN1C(N)=S | false | CCC1CCCC1C(C)C | C1=CNCC1 | 152.222 | 45.0244 | 0.4528 | 1 | 1 | 18 | 29.26 |
CC(C)(C)C1=NN=C(N)S1 | CC(C)(C)c1nnc(N)s1 | false | CC1CCC(C(C)(C)C)C1 | c1nncs1 | 157.242 | 43.0214 | 1.4178 | 4 | 1 | 21 | 51.8 |
CN=C1SC(CO)=CN1C | CN=c1sc(CO)cn1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.6998 | 0.1094 | 4 | 1 | 20 | 37.52 |
CN1C=NC(CN)S1(=O)=O | CN1C=NC(CN)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
ClC1=CC=C2NC=CC2=C1 | Clc1ccc2[nH]ccc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2[nH]ccc2c1 | 151.596 | 43.3087 | 2.8213 | 0 | 1 | 16 | 15.79 |
CN=CNNC1=CC=CS1 | CN=CNNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.226 | 45.4934 | 1.3227 | 3 | 2 | 19 | 36.42 |
O=C1SN2CC3CC3C2=N1 | O=c1nc2n(s1)CC1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)CC1CC21 | 154.194 | 37.222 | 0.4219 | 4 | 0 | 16 | 34.89 |
CC(O)S(=O)(=O)CC(N)=N | CC(O)S(=O)(=O)CC(=N)N | false | CC(C)CC(C)(C)C(C)C | 166.202 | 37.3817 | -1.32453 | 4 | 3 | 20 | 104.24 | |
CNC1=CS(=O)(=O)C(C)=N1 | CNC1=CS(=O)(=O)C(C)=N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CN=C1 | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
CC1CN1S(=O)(=O)CC#C | C#CCS(=O)(=O)N1CC1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.15 |
CC1=CSN=C1OCC#N | Cc1csnc1OCC#N | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 37.959 | 1.3539 | 4 | 0 | 16 | 45.91 |
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