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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NC(CN)=C(N)S1 | CCc1nc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.242 | 43.7958 | 0.7464 | 4 | 2 | 21 | 64.93 |
CCC1=C(Cl)C(C)=CN1C | CCc1c(Cl)c(C)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.644 | 44.538 | 2.54932 | 1 | 0 | 22 | 4.93 |
ON=C1CC2=C(N1)C=NS2 | ON=C1Cc2sncc2N1 | false | CCC1CC2CCCC2C1 | N=C1Cc2sncc2N1 | 155.182 | 38.6622 | 0.8988 | 4 | 2 | 15 | 57.51 |
O=S1(=O)COCC11CCN1 | O=S1(=O)COCC12CCN2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)COCC12CCN2 | 163.198 | 35.0895 | -0.9215 | 4 | 1 | 19 | 55.4 |
NC1=CSC(=C1)C(=O)C=C | C=CC(=O)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.206 | 43.2589 | 1.699 | 3 | 1 | 17 | 43.09 |
CN(CC=NN)S(C)(=O)=O | CN(CC=NN)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 40.1532 | -1.1777 | 4 | 1 | 21 | 75.76 | |
N=CNC(=S)N1CCCO1 | N=CNC(=S)N1CCCO1 | true | CCCC(C)C1CCCC1 | C1CNOC1 | 159.214 | 41.7924 | 0.10527 | 3 | 2 | 19 | 48.35 |
CCC1CN(C=N)C(=S)N1 | CCC1CN(C=N)C(=S)N1 | true | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC1=CC2=C(SN=N2)N1O | Cc1cc2nnsc2n1O | false | CC1CC2CCCC2C1C | c1cc2nnsc2[nH]1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CN(CC#CC#N)C(N)=S | CN(CC#CC#N)C(N)=S | true | CCCCCC(C)C(C)C | 153.21 | 42.8044 | -0.31122 | 2 | 1 | 17 | 53.05 | |
O=C(CC#C)C1=CSN=C1 | C#CCC(=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
C=CNC(=O)C1=CC=NS1 | C=CNC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 39.7772 | 1.0164 | 3 | 1 | 16 | 41.99 |
O=C1CCC1C1=CC=NS1 | O=C1CCC1c1ccns1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1ccns1 | 153.206 | 39.096 | 1.5896 | 3 | 0 | 17 | 29.96 |
CNC1=CSC(C=NO)=N1 | CNc1csc(C=NO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 41.0412 | 0.9929 | 5 | 2 | 17 | 57.51 |
NN=C1C=CN=CC=C1Cl | NN=c1ccnccc1Cl | false | CCC1CCCCCC1C | N=c1cccncc1 | 155.588 | 38.9974 | 0.5094 | 3 | 1 | 16 | 51.27 |
CC=CC1=C(N=CS1)C#C | C#Cc1ncsc1C=CC | false | CCCC1CCCC1CC | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CS(=O)(=O)CC1OCC1O | CS(=O)(=O)CC1OCC1O | true | CC1CCC1CC(C)(C)C | C1COC1 | 166.198 | 35.4576 | -1.2093 | 4 | 1 | 20 | 63.6 |
OC1=C(CNN=C)SC=N1 | C=NNCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.1675 | 0.5539 | 5 | 2 | 17 | 57.51 |
CC#CC#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC#CC | false | CCCCCC(C)(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 | |
CC1CCC1S(=O)(=O)NN | CC1CCC1S(=O)(=O)NN | true | CCC(C)(C)C1CCC1C | C1CCC1 | 164.23 | 38.4289 | -0.422 | 3 | 2 | 22 | 72.19 |
OC1=CC(Cl)=C2N=CNN12 | Oc1cc(Cl)c2nc[nH]n12 | false | CC1CC(C)C2CCCC12 | c1cc2nc[nH]n2c1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
COC1=NSC(=C1)C1CC1 | COc1cc(C2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)sn1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
C=C(C#C)C1=CNC(=O)S1 | C#CC(=C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 151.19 | 42.8067 | 1.0828 | 2 | 1 | 15 | 32.86 |
CC#CC1=NC(O)=C(C)S1 | CC#Cc1nc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
CS(=O)(=O)C=CC(O)C=C | C=CC(O)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.21 | 40.1876 | 0.0916 | 3 | 1 | 20 | 54.37 | |
ON1CC2(CNC2)NC1=S | ON1CC2(CNC2)NC1=S | true | CC1CC2(CCC2)CC1C | S=C1NCC2(CNC2)N1 | 159.214 | 39.8269 | -1.0923 | 3 | 3 | 19 | 47.53 |
ClC1=CNC=C1OCC#C | C#CCOc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 155.584 | 40.1307 | 1.6801 | 1 | 1 | 16 | 25.02 |
CC1CN1CC1=CC=CS1 | CC1CN1Cc1cccs1 | false | CC1CC1CC1CCCC1 | c1csc(CN2CC2)c1 | 153.25 | 44.191 | 1.9522 | 2 | 0 | 21 | 3.01 |
CC1=C(COC=O)SN=C1 | Cc1cnsc1COC=O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
NC1=CSN=C1C1CC1O | Nc1csnc1C1CC1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)ns1 | 156.21 | 39.8912 | 0.5735 | 4 | 2 | 18 | 59.14 |
CS(=O)(=O)C1N=CNC1=O | CS(=O)(=O)C1N=CNC1=O | true | CC1CCCC1C(C)(C)C | O=C1CN=CN1 | 162.17 | 35.2665 | -1.4848 | 4 | 1 | 16 | 75.6 |
CS(=O)(=O)C1C2COCC12 | CS(=O)(=O)C1C2COCC21 | false | CC(C)(C)C1C2CCCC21 | C1OCC2CC12 | 162.21 | 36.4308 | -0.3242 | 3 | 0 | 20 | 43.37 |
ClC1=CC2=NCCN2N=C1 | ClC1=CC2=NCCN2N=C1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCN2N=C1 | 155.588 | 41.436 | 0.8226 | 3 | 0 | 16 | 27.96 |
CCN1CC=CCNC1=S | CCN1CC=CCNC1=S | true | CCC1CCCCCC1C | S=C1NCC=CCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
CC1=NC(CO)=NS1(=O)=O | CC1=NC(CO)=NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 162.17 | 36.5496 | -0.861 | 4 | 1 | 16 | 79.09 |
COC1=C(Cl)C=C(C)N1N | COc1c(Cl)cc(C)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8814 | 1.17232 | 3 | 1 | 19 | 40.18 |
C=CCOCC1=CC=NS1 | C=CCOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
COC=CCS(=O)(=O)C=O | COC=CCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 164.182 | 36.6863 | -0.2485 | 4 | 0 | 18 | 60.44 | |
CC(O)C1CCNC(=S)N1 | CC(O)C1CCNC(=S)N1 | true | CC1CCCC(C(C)C)C1 | S=C1NCCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
NC1=CN2SC=NC2=C1O | Nc1cn2scnc2c1O | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
ON=CC#CC1=CSN=N1 | ON=CC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 153.166 | 37.0655 | 0.3496 | 5 | 1 | 13 | 58.37 |
CC1=C(O)N(C=C)C=C1Cl | C=Cn1cc(Cl)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 42.2308 | 2.25602 | 2 | 1 | 18 | 25.16 |
CN(C)NC1=NSC=C1C | Cc1csnc1NN(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.242 | 44.1607 | 1.34002 | 4 | 1 | 21 | 28.16 |
NC1=C(N=NS1)C(=C)C=O | C=C(C=O)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
NC1=C(O)CC2=NSC=C12 | NC1=C(O)Cc2nscc21 | false | CC1CC2CCCC2C1C | C1=Cc2csnc2C1 | 154.194 | 39.5542 | 0.8845 | 4 | 2 | 16 | 59.14 |
CCC1C(C)S(=O)(=O)C1C | CCC1C(C)S(=O)(=O)C1C | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 162.254 | 41.6248 | 1.218 | 2 | 0 | 24 | 34.14 |
CCNCCS(=O)(=O)C=C | C=CS(=O)(=O)CCNCC | false | CCCCCC(C)(C)CC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CC1(CC1)NS(=O)(=O)NO | CC1(NS(=O)(=O)NO)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 166.202 | 34.6167 | -0.6479 | 3 | 3 | 20 | 78.43 |
NC1=C(SC=C1CO)C#C | C#Cc1scc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
CS(=O)(=O)NC1=CC=CO1 | CS(=O)(=O)Nc1ccco1 | false | CC(C)(C)CC1CCCC1 | c1ccoc1 | 161.182 | 37.1745 | 0.6511 | 3 | 1 | 17 | 59.31 |
CC#CS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 156.162 | 36.2098 | -0.4582 | 3 | 0 | 14 | 51.21 | |
OCCC1=NN=C(S1)C=C | C=Cc1nnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 156.21 | 40.7898 | 0.7159 | 4 | 1 | 18 | 46.01 |
CC1=CC(=O)C2=C1C=CS2 | CC1=CC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2ccsc21 | 150.202 | 42.3005 | 2.3477 | 2 | 0 | 16 | 17.07 |
NC1=NSC=C1NCC=O | Nc1nscc1NCC=O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
O=S1(=O)C2CC3CCC2C13 | O=S1(=O)C2CC3CCC2C31 | false | CC1(C)C2CC3CCC2C31 | O=S1(=O)C2CC3CCC2C31 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
CN1CC2CC2(C)NC1=S | CN1CC2CC2(C)NC1=S | true | CC1CC2CC2(C)CC1C | S=C1NCC2CC2N1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CC#CC(N)CS(O)(=O)=O | CC#CC(N)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 163.198 | 37.841 | -0.7752 | 3 | 2 | 19 | 80.39 | |
CS(=O)(=O)C=CC(=C)C#C | C#CC(=C)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
CCS(=O)(=O)CNC(N)=N | CCS(=O)(=O)CNC(=N)N | false | CCC(C)(C)CCC(C)C | 165.218 | 39.3776 | -1.13833 | 3 | 3 | 21 | 96.04 | |
CC(N)C1=CSC(C)=C1Cl | Cc1scc(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.684 | 46.6684 | 2.72962 | 2 | 1 | 20 | 26.02 |
COC1=CC=NN1C(N)=S | COc1ccnn1C(N)=S | false | CCC1CCCC1C(C)C | c1cn[nH]c1 | 157.198 | 40.9624 | -0.0166 | 4 | 1 | 17 | 53.07 |
CC1(CCO)CNS1(=O)=O | CC1(CCO)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
OCC1=CN2CC2S1(=O)=O | O=S1(=O)C(CO)=CN2CC21 | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=CN2CC21 | 161.182 | 34.5826 | -1.1098 | 4 | 1 | 17 | 57.38 |
C#CC1=CSC2=C1NCC2 | C#Cc1csc2c1NCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 149.218 | 44.4477 | 1.6974 | 2 | 1 | 17 | 12.03 |
CC#CCC1=CSC(=O)N1 | CC#CCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
O=S1(=O)C2NC3CC1OC23 | O=S1(=O)C2CC3NC1C3O2 | false | CC1(C)C2CC3CC1C3C2 | O=S1(=O)C2CC3NC1C3O2 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 55.4 |
CC1=C2CCC(N)C2=CS1 | Cc1scc2c1CCC2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CCC2 | 153.25 | 44.3054 | 2.00252 | 2 | 1 | 21 | 26.02 |
CCN=C1SC(C)=CN1O | CCN=c1sc(C)cn1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 158.226 | 40.3345 | 1.01592 | 4 | 1 | 20 | 37.52 |
CCC1CS(=O)(=O)C(C)N1 | CCC1CS(=O)(=O)C(C)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
OCC1=CSC(=C1)C1CC1 | OCc1csc(C2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)c1 | 154.234 | 42.2168 | 2.1178 | 2 | 1 | 20 | 20.23 |
O=S1(=O)NOCCC11CN1 | O=S1(=O)NOCCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NOCCC12CN2 | 164.186 | 33.3582 | -1.4594 | 4 | 2 | 18 | 77.34 |
OCC1=NSC2=C1C=CS2 | OCc1nsc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
NC1=CS(=O)(=O)C2CC2N1 | NC1=CS(=O)(=O)C2CC2N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)C=CNC2CC21 | 160.198 | 36.5189 | -1.0971 | 4 | 2 | 18 | 72.19 |
C=CC1=NN2SC=CC2=C1 | C=Cc1cc2ccsn2n1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2n1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
CNCC1(CC1)S(C)(=O)=O | CNCC1(S(C)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC(=C)C1OC2=NSN=C12 | C=C(C)C1Oc2nsnc21 | false | CC(C)C1CC2CCCC21 | C1Oc2nsnc21 | 154.194 | 38.092 | 1.5477 | 4 | 0 | 16 | 35.01 |
C=NNS(=O)(=O)NCC#C | C#CCNS(=O)(=O)NN=C | false | CCCCC(C)(C)CCC | 161.186 | 38.4402 | -1.3408 | 3 | 2 | 17 | 70.56 | |
O=S1(=O)CCN(C1)C1CC1 | O=S1(=O)CCN(C2CC2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCN(C2CC2)C1 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.38 |
CN(C=N)N1C=CC(Cl)=C1 | CN(C=N)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.3667 | 1.31637 | 2 | 1 | 18 | 32.02 |
CS(=O)(=O)C(=C)CON=C | C=NOCC(=C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 | |
CCC1=NNC(CC)=C1Cl | CCc1n[nH]c(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 158.632 | 42.3537 | 2.1879 | 1 | 1 | 21 | 28.68 |
CN1NS(=O)(=O)C(=C)C1=N | C=C1C(=N)N(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C(=N)NNS1(=O)=O | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
COC1=C(O)C(CN)=CS1 | COc1scc(CN)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 159.21 | 40.4272 | 0.921 | 4 | 2 | 19 | 55.48 |
CC1=NC2=C(CNN=C2)S1 | Cc1nc2c(s1)CNN=C2 | false | CC1CC2CCCCC2C1 | C1=NNCc2scnc21 | 153.21 | 41.2847 | 0.88862 | 4 | 1 | 17 | 37.28 |
CS(=O)(=O)CC1(CO1)C#N | CS(=O)(=O)CC1(C#N)CO1 | false | CCC1(CC(C)(C)C)CC1 | C1CO1 | 161.182 | 34.0068 | -0.67642 | 4 | 0 | 17 | 70.46 |
CC1CC2NNS(=O)(=O)C12 | CC1CC2NNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)NNC2CCC21 | 162.214 | 36.5482 | -0.799 | 3 | 2 | 20 | 58.2 |
C1C2OC3=CSN=C3OC12 | c1snc2c1OC1CC1O2 | false | C1CC2CC3CC3CC2C1 | c1snc2c1OC1CC1O2 | 155.178 | 35.563 | 1.0552 | 4 | 0 | 15 | 31.35 |
CCC1=CSN(C=O)C1=N | CCc1csn(C=O)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 156.21 | 39.6902 | 0.62977 | 4 | 1 | 18 | 45.85 |
CC1N(C)CC2=NSN=C12 | CC1c2nsnc2CN1C | false | CC1CC2CCCC2C1C | C1NCc2nsnc21 | 155.226 | 39.791 | 1.0445 | 4 | 0 | 19 | 29.02 |
O=S1(=O)CN=CN2CCC12 | O=S1(=O)CN=CN2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CN=CN2CCC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.74 |
CCC1=C(NC)SC(=O)N1 | CCc1[nH]c(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 158.226 | 43.8644 | 1.0405 | 3 | 2 | 20 | 44.89 |
CC(O)C1=C2CCC2=NS1 | CC(O)c1snc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CC2 | 155.222 | 40.1558 | 1.295 | 3 | 1 | 19 | 33.12 |
C=CC1=CSC(NC=O)=N1 | C=Cc1csc(NC=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
CC#CCS(=O)(=O)C(N)=N | CC#CCS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 160.198 | 39.1509 | -0.68203 | 3 | 2 | 18 | 84.01 | |
CC1CONC(=S)NC1C | CC1CONC(=S)NC1C | true | CC1CCCC(C)C(C)C1 | S=C1NCCCON1 | 160.242 | 43.4474 | 0.4203 | 2 | 2 | 22 | 33.29 |
CC(=O)NC1=NNC=C1Cl | CC(=O)Nc1n[nH]cc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 159.576 | 37.9014 | 1.0215 | 2 | 2 | 16 | 57.78 |
N#CC1=NSC2=C1C=CC2 | N#Cc1nsc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 148.19 | 39.567 | 1.58408 | 3 | 0 | 14 | 36.68 |
O=S1(=O)CNCCC=CO1 | O=S1(=O)CNCCC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCCC=CO1 | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CC1(O)CN2C1=CSC2=O | CC1(O)Cn2c1csc2=O | false | CC1CCC2C1CC2(C)C | O=c1scc2n1CC2 | 157.194 | 38.1498 | 0.1309 | 4 | 1 | 17 | 42.23 |
N=C1NC=C(CC2CO2)S1 | N=c1[nH]cc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]cc(CC2CO2)s1 | 156.21 | 37.9684 | 0.49697 | 3 | 2 | 18 | 52.17 |
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