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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CO)C1=C(C)N=CS1 | Cc1ncsc1C(C)CO | false | CCC(C)C1CCCC1C | c1cscn1 | 157.238 | 42.3518 | 1.54732 | 3 | 1 | 21 | 33.12 |
O=C1CS(=O)(=O)NN2CC12 | O=C1CS(=O)(=O)NN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=C1CS(=O)(=O)NN2CC12 | 162.17 | 32.4235 | -1.9123 | 4 | 1 | 16 | 66.25 |
CC=C1NC(=S)NC1CN | CC=C1NC(=S)NC1CN | true | CCC1CC(C)CC1CC | C=C1CNC(=S)N1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
CC1=C(COS1(=O)=O)C=O | CC1=C(C=O)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
OC1C=CC2C1CS2(=O)=O | O=S1(=O)CC2C(O)C=CC21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CC=CC21 | 160.194 | 36.2116 | -0.6697 | 3 | 1 | 18 | 54.37 |
ON=C1CC2=CSN=C2C1 | ON=C1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2csnc2C1 | 154.194 | 38.7435 | 1.0719 | 4 | 1 | 16 | 45.48 |
OC1C=CC2=C1NC(=O)S2 | O=c1[nH]c2c(s1)C=CC2O | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)C=CC2 | 155.178 | 38.9335 | 0.4966 | 3 | 2 | 15 | 53.09 |
CN1C(=O)C=CCS1(=O)=O | CN1C(=O)C=CCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1C=CCS(=O)(=O)N1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CONC(=S)NC1CC1C | CONC(=S)NC1CC1C | true | CCCC(C)CC1CC1C | C1CC1 | 160.242 | 43.4474 | 0.4203 | 2 | 2 | 22 | 33.29 |
O=C1COCC2=C1SC=C2 | O=C1COCc2ccsc21 | false | CC1CCCC2CCCC12 | O=C1COCc2ccsc21 | 154.19 | 38.3055 | 1.461 | 3 | 0 | 16 | 26.3 |
CC1=COC(=N)C(Cl)=C1O | Cc1coc(=N)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | N=c1cccco1 | 159.572 | 35.9745 | 1.42649 | 3 | 2 | 16 | 57.22 |
CNN(C)C(=N)S(C)(=O)=O | CNN(C)C(=N)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.218 | 39.3932 | -0.96803 | 4 | 2 | 21 | 73.26 | |
N=CNC1CS(=O)(=O)C=C1 | N=CNC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 160.198 | 38.6342 | -0.50623 | 3 | 2 | 18 | 70.02 |
OCC1(CCC1)S(O)(=O)=O | O=S(=O)(O)C1(CO)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 166.198 | 35.2164 | -0.2108 | 3 | 2 | 20 | 74.6 |
OC1=C(C2CN2)C(Cl)=CN1 | Oc1[nH]cc(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)c[nH]1 | 158.588 | 38.2112 | 1.018 | 2 | 3 | 17 | 57.96 |
OC1=CC(Cl)=CC=C1C#N | N#Cc1ccc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccccc1 | 153.568 | 37.8318 | 1.91728 | 2 | 1 | 14 | 44.02 |
CNC1=C(C)N(O)C=C1Cl | CNc1c(Cl)cn(O)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.9102 | 1.72892 | 3 | 2 | 19 | 37.19 |
C1C2COC3=C(SN=C3)C12 | c1nsc2c1OCC1CC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1OCC1CC21 | 153.206 | 38.457 | 1.639 | 3 | 0 | 17 | 22.12 |
NC1=CC=C(CCC=C)S1 | C=CCCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.25 | 47.2494 | 2.4489 | 2 | 1 | 21 | 26.02 |
O1N=NC=C1C1=CC=CS1 | c1csc(-c2cnno2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2cnno2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CC1=C(C)N(CC1)C(N)=S | CC1=C(C)N(C(N)=S)CC1 | false | CC(C)C1CCC(C)C1C | C1=CNCC1 | 156.254 | 46.4824 | 1.2296 | 1 | 1 | 22 | 29.26 |
OS(=O)(=O)C(=C)C1CCC1 | C=C(C1CCC1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CCC1 | 162.21 | 38.0296 | 1.188 | 2 | 1 | 20 | 54.37 |
CONC(=S)NCC1CC1 | CONC(=S)NCC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 160.242 | 43.4694 | 0.4219 | 2 | 2 | 22 | 33.29 |
S=C1NCCCN1N1CC1 | S=C1NCCCN1N1CC1 | true | CC1CCCCC1C1CC1 | S=C1NCCCN1N1CC1 | 157.242 | 43.4967 | -0.2028 | 2 | 1 | 21 | 18.28 |
O=S1(=O)C2C3CC4C(C23)C14 | O=S1(=O)C2C3CC4C(C32)C41 | false | CC1(C)C2C3CC4C(C32)C41 | O=S1(=O)C2C3CC4C(C32)C41 | 156.206 | 35.0728 | 0.0477 | 2 | 0 | 18 | 34.14 |
O=S1(=O)NC=NOC2CC12 | O=S1(=O)NC=NOC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=NOC2CC21 | 162.17 | 33.8255 | -0.9798 | 4 | 1 | 16 | 67.76 |
CS(=O)(=O)NC(=NN)C#C | C#CC(=NN)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CN1C(=N)CC=CNC1=S | CN1C(=N)CC=CNC1=S | true | CC1CCCCC(C)C1C | N=C1CC=CNC(=S)N1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
CC1NS(=O)(=O)C2CC1N2 | CC1NS(=O)(=O)C2CC1N2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)NCC2CC1N2 | 162.214 | 36.8462 | -1.0041 | 3 | 2 | 20 | 58.2 |
CCC1=CC(OC)=C(C)S1 | CCc1cc(OC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
C1NC1C=CC1=CSN=C1 | C(=CC1CN1)c1cnsc1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1cnsc1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
ClC1=C2COC(=N)N2N=C1 | N=C1OCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | N=C1OCc2ccnn21 | 157.56 | 35.1507 | 0.84957 | 4 | 1 | 14 | 50.9 |
CN=NC1=C(NO)C=CS1 | CN=Nc1sccc1NO | false | CCCC1CCCC1CC | c1ccsc1 | 157.198 | 40.1682 | 2.2627 | 5 | 2 | 17 | 56.98 |
CC1=CSC(=N)N1NC=O | Cc1csc(=N)n1NC=O | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 157.198 | 38.3254 | 0.03739 | 4 | 2 | 17 | 57.88 |
N=C(C#N)N1CS(=O)(=O)C1 | N#CC(=N)N1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 159.17 | 33.8325 | -0.86735 | 4 | 1 | 15 | 85.02 |
COC=CC1CCS1(=O)=O | COC=CC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC(C)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 164.226 | 40.2596 | 0.314 | 3 | 1 | 22 | 54.37 | |
NC1=CC2=C(NC2)C=C1Cl | Nc1cc2c(cc1Cl)NC2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CN2 | 154.6 | 43.1911 | 1.8477 | 2 | 2 | 17 | 38.05 |
C1OC(C=C1)C1=NSC=N1 | C1=CC(c2ncsn2)OC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ncsn2)OC1 | 154.194 | 37.742 | 1.1656 | 4 | 0 | 16 | 35.01 |
O=S1(=O)CC(CNN1)C#N | N#CC1CNNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 161.186 | 34.0282 | -1.43622 | 4 | 2 | 17 | 81.99 |
CC#CS(=O)(=O)NN(C)C | CC#CS(=O)(=O)NN(C)C | true | CCCC(C)(C)CC(C)C | 162.214 | 39.1925 | -0.6368 | 3 | 1 | 20 | 49.41 | |
OC(C#C)C1=NC=C(O)S1 | C#CC(O)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.178 | 37.5716 | 0.5153 | 4 | 2 | 15 | 53.35 |
OCC1=CC2CN2C(=S)N1 | OCC1=CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 156.21 | 41.3965 | -0.5651 | 2 | 2 | 18 | 35.27 |
CS(=O)(=O)C1CCCCO1 | CS(=O)(=O)C1CCCCO1 | true | CC(C)(C)C1CCCCC1 | C1CCOCC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CNC1C(N)C2=CSC=C12 | CNC1c2cscc2C1N | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 154.238 | 43.0481 | 1.022 | 3 | 2 | 20 | 38.05 |
CCC(=O)NC(=S)NN=C | C=NNC(=S)NC(=O)CC | false | CCCC(C)CC(C)CC | 159.214 | 43.7164 | 0.0027 | 3 | 2 | 19 | 53.49 | |
OCC1NC2CC1S2(=O)=O | O=S1(=O)C2CC1C(CO)N2 | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CN1N=C(N)C(=C)S1(=O)=O | C=C1C(N)=NN(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C=NNS1(=O)=O | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CNS(=O)(=O)C(O)C1CN1 | CNS(=O)(=O)C(O)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 166.202 | 35.777 | -2.1742 | 4 | 3 | 20 | 88.34 |
CCC(=C)S(=O)(=O)C#CC | C=C(CC)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 158.222 | 41.8008 | 1.3057 | 2 | 0 | 20 | 34.14 | |
NC1CC1N1SC(=O)N=C1 | NC1CC1n1cnc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1ncn(C2CC2)s1 | 157.198 | 38.0034 | -0.4231 | 5 | 1 | 17 | 60.91 |
CC1CN1NS(=O)(=O)C=C | C=CS(=O)(=O)NN1CC1C | false | CCC(C)(C)CC1CC1C | C1CN1 | 162.214 | 38.4205 | -0.3316 | 3 | 1 | 20 | 49.18 |
CN1CCC2=NSN=C2C1 | CN1CCc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1Cc2nsnc2CN1 | 155.226 | 39.947 | 0.526 | 4 | 0 | 19 | 29.02 |
CC1=C(C=NO)C(Cl)=CO1 | Cc1occ(Cl)c1C=NO | false | CCCC1C(C)CCC1C | c1ccoc1 | 159.572 | 37.8355 | 2.04952 | 3 | 1 | 16 | 45.73 |
O=S1(=O)NNC2C=CCC12 | O=S1(=O)NNC2C=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNC2C=CCC21 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 58.2 |
COC1=CSN=C1CC#N | COc1csnc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
O=CC#CCC1=NC=CS1 | O=CC#CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.19 | 39.658 | 0.8879 | 3 | 0 | 15 | 29.96 |
CC(=O)CC1=NNC(=N)S1 | CC(=O)Cc1n[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 36.7044 | 0.08217 | 4 | 2 | 17 | 69.6 |
NC1CC1C1=NC=C(N)S1 | Nc1cnc(C2CC2N)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)n1 | 155.226 | 41.8598 | 0.5399 | 4 | 2 | 19 | 64.93 |
CC(N)=C(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=C(C)N | false | CCC(C)(C)C(C)C(C)C | 159.21 | 40.3142 | 0.202 | 3 | 1 | 19 | 60.16 | |
CNNS(=O)(=O)C(C)C#C | C#CC(C)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 162.214 | 39.4102 | -0.9381 | 3 | 2 | 20 | 58.2 | |
O=S(=O)(C#C)C1=NN=CC1 | C#CS(=O)(=O)C1=NN=CC1 | false | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 156.166 | 38.2968 | -0.2201 | 4 | 0 | 14 | 58.86 |
OC1C2CC2C2=C1SC=N2 | OC1c2scnc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)CC1CC21 | 153.206 | 37.9218 | 1.2936 | 3 | 1 | 17 | 33.12 |
C=CC12CC1CS(=O)(=O)N2 | C=CC12CC1CS(=O)(=O)N2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2N1 | 159.21 | 37.9575 | -0.1359 | 2 | 1 | 19 | 46.17 |
NCC1=C(C=CS1)C1CN1 | NCc1sccc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 47.96 |
NC(CCO)C1=NC=NS1 | NC(CCO)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5402 | -0.0797 | 5 | 2 | 19 | 72.03 |
CC1(N)C2NS(=O)(=O)NC12 | CC1(N)C2NS(=O)(=O)NC21 | false | CC1(C)CC2C(C1)C2(C)C | O=S1(=O)NC2CC2N1 | 163.202 | 35.3596 | -2.1078 | 3 | 3 | 19 | 84.22 |
CCC1=CC(C)NS1(=O)=O | CCC1=CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
NCC#CC#CS(N)(=O)=O | NCC#CC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 158.182 | 37.7136 | -1.8021 | 3 | 2 | 16 | 86.18 | |
O=S1(=O)NCC2=C1NC=C2 | O=S1(=O)NCc2cc[nH]c21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2cc[nH]c21 | 158.182 | 34.8182 | -0.1934 | 2 | 2 | 16 | 61.96 |
CC(=O)N1NC(=S)NC=C1 | CC(=O)N1C=CNC(=S)N1 | false | CC1CCCC(C(C)C)C1 | S=C1NC=CNN1 | 157.198 | 40.5294 | -0.3012 | 2 | 2 | 17 | 44.37 |
O=C1SNC(CN2CC2)=C1 | O=c1cc(CN2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | O=c1cc(CN2CC2)[nH]s1 | 156.21 | 40.2167 | 0.252 | 3 | 1 | 18 | 35.87 |
CC(=O)NC1=CSC=C1N | CC(=O)Nc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 43.0351 | 1.2887 | 3 | 2 | 18 | 55.12 |
ONC1=CC(O)=CC(Cl)=C1 | ONc1cc(O)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 159.572 | 38.526 | 1.8467 | 3 | 3 | 16 | 52.49 |
CN1CC2=C(SN=C2)C=N1 | CN1Cc2cnsc2C=N1 | false | CC1CCC2CCCC2C1 | C1=NNCc2cnsc21 | 153.21 | 41.175 | 0.9224 | 4 | 0 | 17 | 28.49 |
CC1(C)OS(=O)(=O)C1C=O | CC1(C)OS(=O)(=O)C1C=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCO1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
CNCS(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 | |
CCN1NCC=CNC1=S | CCN1NCC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC1C(C)C1C1=CSC=N1 | CC1C(C)C1c1cscn1 | false | CC1C(C)C1C1CCCC1 | c1nc(C2CC2)cs1 | 153.25 | 43.183 | 2.5125 | 2 | 0 | 21 | 12.89 |
CCC1CN1C(=S)NC=C | C=CNC(=S)N1CC1CC | false | CCCC(C)C1CC1CC | C1CN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.04 |
CC(C)(C#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)(C)C#N | false | CCC(C)(C)C(C)(C)CC | 159.21 | 38.8088 | 0.84688 | 3 | 0 | 19 | 57.93 | |
CNN=C1C=CSN1OC | CNN=c1ccsn1OC | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 159.214 | 39.4357 | -0.3569 | 5 | 1 | 19 | 38.55 |
CN1C=C(Cl)C(=N1)C1CO1 | Cn1cc(Cl)c(C2CO2)n1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CO2)n[nH]1 | 158.588 | 36.911 | 1.1448 | 3 | 0 | 17 | 30.35 |
CC1=CN2C(=O)NSC2=N1 | Cc1cn2c(=O)[nH]sc2n1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2nccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
COC1CC(C)NS1(=O)=O | COC1CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.9315 | -0.3295 | 3 | 1 | 21 | 55.4 |
NC1=C2CCONC2=NS1 | Nc1snc2c1CCON2 | false | CC1CCC2CCCCC12 | c1snc2c1CCON2 | 157.198 | 39.8051 | 0.6249 | 5 | 2 | 17 | 60.17 |
CC1(C)CC(N1)S(N)(=O)=O | CC1(C)CC(S(N)(=O)=O)N1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CNC1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 72.19 |
CC1=NC(=N)C(Cl)=C(N)O1 | Cc1nc(=N)c(Cl)c(N)o1 | false | CC1CC(C)C(C)C(C)C1 | N=c1ccocn1 | 159.576 | 36.5171 | 0.69809 | 4 | 2 | 16 | 75.9 |
CC(=NN)N1SC(=O)C=C1 | CC(=NN)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.2734 | 0.05 | 5 | 1 | 17 | 60.38 |
OC12CC1OCS(=O)(=O)C2 | O=S1(=O)COC2CC2(O)C1 | false | CC1(C)CCC2CC2(C)C1 | O=S1(=O)COC2CC2C1 | 164.182 | 33.0936 | -1.1077 | 4 | 1 | 18 | 63.6 |
CC1N=C2C=NSN2C1=O | CC1N=C2C=NSN2C1=O | true | CC1CC2CCCC2C1C | O=C1CN=C2C=NSN12 | 155.182 | 39.826 | 0.2632 | 4 | 0 | 15 | 45.03 |
CC=C(NS(N)(=O)=O)C=O | CC=C(C=O)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 36.0639 | -1.1178 | 3 | 2 | 18 | 89.26 | |
NCCC1=CCS(=O)(=O)O1 | NCCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CN1C=C(C)C2=C1SN=C2 | Cc1cn(C)c2sncc12 | false | CC1CC(C)C2CCCC12 | c1cc2cnsc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CCC1=C(O)SN(C)C1=O | CCc1c(O)sn(C)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.6028 | 0.7148 | 4 | 1 | 19 | 42.23 |
CC(N)C1=CC(C)=C(O)S1 | Cc1cc(C(C)N)sc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
CC(C)N(N)C(=S)NC=O | CC(C)N(N)C(=S)NC=O | true | CCCC(C)C(C)C(C)C | 161.23 | 42.9601 | -0.3986 | 3 | 2 | 21 | 58.36 | |
CC1CCCCS(=O)(=O)O1 | CC1CCCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCO1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CCC#CC1=C(N)SN=N1 | CCC#Cc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 153.21 | 41.4904 | 0.8818 | 4 | 1 | 17 | 51.8 |
NC1=CC(CO)=CC=C1Cl | Nc1cc(CO)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
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