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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC12CCC(C1)OS2(=O)=O | O=S1(=O)OC2CCC1(O)C2 | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2CCC1C2 | 164.182 | 32.5936 | -0.4125 | 4 | 1 | 18 | 63.6 |
C=NN=C1NC(C=O)=CS1 | C=NN=c1[nH]c(C=O)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 155.182 | 39.1692 | 0.405 | 4 | 1 | 15 | 57.58 |
CC(O)C1=C(Cl)C(C)=NO1 | Cc1noc(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 161.588 | 36.8838 | 1.68972 | 3 | 1 | 18 | 46.26 |
CCCN(CC)C(=S)NO | CCCN(CC)C(=S)NO | true | CCCC(CC)C(C)CC | 162.258 | 45.0582 | 0.982 | 2 | 2 | 24 | 35.5 | |
ClC1=CC=C2CCN2C1=N | N=c1c(Cl)ccc2n1CC2 | false | CC1CCC2CCC2C1C | N=c1cccc2n1CC2 | 154.6 | 39.0007 | 1.17707 | 2 | 1 | 17 | 28.78 |
CCC=COS(=O)(=O)CO | CCC=COS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.198 | 36.5216 | 0.2063 | 4 | 1 | 20 | 63.6 | |
CC1=CN2NC(=O)SC2=C1 | Cc1cc2sc(=O)[nH]n2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]n2cccc2s1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CCCC(=O)C1=CN=CS1 | CCCC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 41.3525 | 2.1259 | 3 | 0 | 19 | 29.96 |
CC#CCC1=NC(N)=NS1 | CC#CCc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 153.21 | 41.4754 | 0.6861 | 4 | 1 | 17 | 51.8 |
CC(C)N=C1NNC(=O)S1 | CC(C)N=c1[nH][nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH][nH]c(=O)s1 | 159.214 | 39.9894 | 0.0736 | 3 | 2 | 19 | 61.01 |
NN(C=O)C(=S)NC1CC1 | NN(C=O)C(=S)NC1CC1 | true | CCC(C)C(C)CC1CC1 | C1CC1 | 159.214 | 40.8461 | -0.6446 | 3 | 2 | 19 | 58.36 |
O=S1(=O)CC2=C(NC=C2)N1 | O=S1(=O)Cc2cc[nH]c2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cc[nH]c2N1 | 158.182 | 37.0392 | 0.27 | 2 | 2 | 16 | 61.96 |
CN1CC1C1=CSN=C1N | CN1CC1c1csnc1N | false | CC1CCCC1C1CC1C | c1nscc1C1CN1 | 155.226 | 41.8974 | 0.7118 | 4 | 1 | 19 | 41.92 |
OCC1CNC(=S)N1C=N | N=CN1C(=S)NCC1CO | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.35 |
CC1(CS(=O)(=O)NO1)C=C | C=CC1(C)CS(=O)(=O)NO1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NN=C1CC(=C)S(=O)(=O)O1 | C=C1CC(=NN)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC(=N)OS1(=O)=O | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CC1OC2=C(N)SC(N)=C12 | CC1Oc2c(N)sc(N)c21 | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CO2 | 156.21 | 42.1868 | 1.3659 | 4 | 2 | 18 | 61.27 |
CCOC(C)C1=CSN=N1 | CCOC(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
CC(=C)CN1SC(=O)N=C1 | C=C(C)Cn1cnc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
CC1CC1(CN)NC(N)=S | CC1CC1(CN)NC(N)=S | true | CCC1(CC(C)C)CC1C | C1CC1 | 159.258 | 45.4875 | -0.4431 | 2 | 3 | 23 | 64.07 |
O=S1(=O)C=CC2CCON12 | O=S1(=O)C=CC2CCON21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2CCON21 | 161.182 | 34.2558 | -0.1506 | 3 | 0 | 17 | 46.61 |
O=C1SN2N=CC=CC2=N1 | O=c1nc2cccnn2s1 | false | CC1CC2CCCCC2C1 | O=c1nc2cccnn2s1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
OCC1OC1C1=CSC=N1 | OCC1OC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)cs1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 45.65 |
C=COC1=C(C=O)N=CS1 | C=COc1scnc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
NC1=C(N=CS1)C#CCO | Nc1scnc1C#CCO | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 40.4902 | 0.0691 | 4 | 2 | 16 | 59.14 |
CN1C=CC(Cl)=C1CCO | Cn1ccc(Cl)c1CCO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.616 | 41.2128 | 1.2133 | 2 | 1 | 20 | 25.16 |
ClC1=CN(C=C)C(C=O)=C1 | C=Cn1cc(Cl)cc1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 155.584 | 41.2165 | 2.0545 | 2 | 0 | 16 | 22 |
NC1=CS(=O)(=O)OCC=C1 | NC1=CS(=O)(=O)OCC=C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CC=CCO1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CN1CC=CCOS1(=O)=O | CN1CC=CCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCC=CCO1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
NNS(=O)(=O)C1=COC=C1 | NNS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 162.17 | 33.2169 | -0.5684 | 4 | 2 | 16 | 85.33 |
CCNCS(=O)(=O)CC=O | CCNCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 | |
CONC(=S)N(C)C1CC1 | CONC(=S)N(C)C1CC1 | true | CCCC(C)C(C)C1CC1 | C1CC1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CC#CC1=CSC(CN)=C1 | CC#Cc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 44.7624 | 1.5782 | 2 | 1 | 19 | 26.02 |
CNC1=NC2=C(OC=N2)S1 | CNc1nc2ncoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2ncsc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
NC1=C2NC(=O)NC2=CS1 | Nc1scc2[nH]c(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cscc2[nH]1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CCC(N)C1=C(C)SN=N1 | CCC(N)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 157.242 | 41.8654 | 1.25632 | 4 | 1 | 21 | 51.8 |
OC1CNS(=O)(=O)C1C=C | C=CC1C(O)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 163.198 | 36.9143 | -1.1651 | 3 | 2 | 19 | 66.4 |
COC1=CSC(=NC)N1N | CN=c1scc(OC)n1N | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 159.214 | 40.4984 | -0.1975 | 5 | 1 | 19 | 52.54 |
CC1=NN2CC=CC2=C1Cl | Cc1nn2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccnn2C1 | 154.6 | 41.008 | 1.87172 | 2 | 0 | 17 | 17.82 |
O=C1SNC2=C1NCCN2 | O=c1s[nH]c2c1NCCN2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1NCCN2 | 157.198 | 41.9191 | 0.2738 | 4 | 3 | 17 | 56.92 |
CC1C=CCS(=O)(=O)C1C | CC1C=CCS(=O)(=O)C1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CC(CO)C1=NC=C(C)S1 | Cc1cnc(C(C)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.3518 | 1.54732 | 3 | 1 | 21 | 33.12 |
CN=C1N(C)SN=C1C#C | C#Cc1nsn(C)c1=NC | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 153.21 | 40.507 | -0.0066 | 4 | 0 | 17 | 30.18 |
CCS(=O)(=O)C=C(C)NC | CCS(=O)(=O)C=C(C)NC | true | CCC(C)CC(C)(C)CC | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
CC=C(NS(C)(=O)=O)C#N | CC=C(C#N)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.198 | 37.3495 | -0.03702 | 3 | 1 | 18 | 69.96 | |
CC1=CCS(=O)(=O)C(O)C1 | CC1=CCS(=O)(=O)C(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
O1C2C=CC3=CSN=C3C12 | C1=CC2OC2c2nscc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2OC2c2nscc21 | 151.19 | 38.762 | 1.6098 | 3 | 0 | 15 | 25.42 |
CCOC=CC1=NSN=N1 | CCOC=Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 38.364 | 0.9403 | 5 | 0 | 17 | 47.9 |
CNC1=NC=C(S1)C=CC | CC=Cc1cnc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
C#CC1CN2N=CSC2=N1 | C#CC1CN2N=CSC2=N1 | true | CCC1CC2CCCC2C1 | C1=NN2CCN=C2S1 | 151.194 | 42.845 | 0.3499 | 4 | 0 | 15 | 27.96 |
CN1C=C(N)C(Cl)=C1CO | Cn1cc(N)c(Cl)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.7582 | 0.753 | 3 | 2 | 19 | 51.18 |
CC#CC1=CC(CO)=CS1 | CC#Cc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 42.7938 | 1.6118 | 2 | 1 | 18 | 20.23 |
CC1C2OCS(=O)(=O)C12O | CC1C2OCS(=O)(=O)C12O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)COC2CC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC(N)C(C)C1=CC=CS1 | CC(N)C(C)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.3834 | 2.1988 | 2 | 1 | 23 | 26.02 |
CCC1=CNS(=O)(=O)CC1 | CCC1=CNS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
NC1=NN2SC=C(O)C2=C1 | Nc1cc2c(O)csn2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CC(C)=CC1=NSC=C1Cl | CC(C)=Cc1nscc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 173.668 | 46.449 | 3.2197 | 2 | 0 | 18 | 12.89 |
C=C1C(=N)NC2=C1SC=C2 | C=C1C(=N)Nc2ccsc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2ccsc21 | 150.206 | 44.7024 | 2.16407 | 2 | 2 | 16 | 35.88 |
NC1=C(CCC#C)SN=N1 | C#CCCc1snnc1N | false | CCCCC1CCCC1C | c1csnn1 | 153.21 | 41.4754 | 0.6861 | 4 | 1 | 17 | 51.8 |
C1NC2C1CC1=C2SC=N1 | c1nc2c(s1)C1NCC1C2 | false | C1CC2CC3CCC3C2C1 | c1nc2c(s1)C1NCC1C2 | 152.222 | 40.0517 | 0.9597 | 3 | 1 | 18 | 24.92 |
OCC#CC1=CC(Cl)=CO1 | OCC#Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 156.568 | 37.6818 | 1.2768 | 2 | 1 | 15 | 33.37 |
CNC(=S)NNC1CCC1 | CNC(=S)NNC1CCC1 | true | CCC(C)CCC1CCC1 | C1CCC1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CNC1CCCCS1(=O)=O | CNC1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CCC1=C(O)SC(C=C)=N1 | C=Cc1nc(CC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 43.2478 | 2.0541 | 3 | 1 | 19 | 33.12 |
COC(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=O)OC | false | CCC(CC)C(C)(C)CC | 164.182 | 35.9778 | -0.2839 | 4 | 0 | 18 | 60.44 | |
C=C1CNC(=N)OS1(=O)=O | C=C1CNC(=N)OS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1CNC(=N)OS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1CC2CN2S(=O)(=O)C1 | CC1CC2CN2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CCCC2CN21 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.15 |
S=C1N2CC2C2CC=CN12 | S=C1N2C=CCC2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2C=CCC2C2CN12 | 152.222 | 42.476 | 0.5571 | 1 | 0 | 18 | 6.25 |
NS(=O)(=O)C=CC=CC#C | C#CC=CC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 157.194 | 40.2202 | -0.022 | 2 | 1 | 17 | 60.16 | |
O=S(=O)(C#C)C1=NC=NO1 | C#CS(=O)(=O)c1ncno1 | false | CCC(C)(C)C1CCCC1 | c1ncon1 | 158.138 | 30.3168 | -0.566 | 5 | 0 | 12 | 73.06 |
CNCC1=CSN=C1NO | CNCc1csnc1NO | false | CCCC1CCCC1CC | c1cnsc1 | 159.214 | 40.2869 | 0.6636 | 5 | 3 | 19 | 57.18 |
O=C1SC=C2NCC=NN12 | O=c1scc2n1N=CCN2 | false | CC1CCC2CCCCC12 | O=c1scc2n1N=CCN2 | 155.182 | 40.9587 | 0.1692 | 5 | 1 | 15 | 46.39 |
CC1CC2CC1S(=O)(=O)O2 | CC1CC2CC1S(=O)(=O)O2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)OC2CCC1C2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CCC1(CC)CN1C(N)=S | CCC1(CC)CN1C(N)=S | true | CCC1(CC)CC1C(C)C | C1CN1 | 158.27 | 46.8044 | 1.1044 | 1 | 1 | 24 | 29.03 |
NNS(=O)(=O)C1=CCNC1 | NNS(=O)(=O)C1=CCNC1 | true | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 163.202 | 37.1956 | -1.7334 | 4 | 3 | 19 | 84.22 |
C=CCC(=O)S(=O)(=O)C#N | C=CCC(=O)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 159.166 | 34.3538 | -0.01502 | 4 | 0 | 15 | 75 | |
N=C1SN(C=N1)C(=O)C#C | C#CC(=O)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 153.166 | 35.4182 | -0.30253 | 5 | 1 | 13 | 58.74 |
NCC1=CN2C=CSC2=C1 | NCc1cc2sccn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2c1 | 152.222 | 43.1654 | 1.4595 | 3 | 1 | 18 | 30.43 |
CC1CCN1CS(C)(=O)=O | CC1CCN1CS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
NCCC1=CC=C(CO)S1 | NCCc1ccc(CO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.0002 | 0.7416 | 3 | 2 | 21 | 46.25 |
CC1OC(C=C1)S(N)(=O)=O | CC1C=CC(S(N)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCOC1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 69.39 |
ON1CC2NCC2NC1=S | ON1CC2NCC2NC1=S | true | CC1CC2CCC2CC1C | S=C1NCC2NCC2N1 | 159.214 | 39.8049 | -1.0939 | 3 | 3 | 19 | 47.53 |
ClC1=C(C=C)N(C=O)N=C1 | C=Cc1c(Cl)cnn1C=O | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 156.572 | 39.4765 | 1.2178 | 3 | 0 | 15 | 34.89 |
COC=CC1=CC=C(N)S1 | COC=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.7744 | 1.9474 | 3 | 1 | 19 | 35.25 |
NN=CC1=COC(N)=C1Cl | NN=Cc1coc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.576 | 39.9118 | 0.8078 | 4 | 2 | 16 | 77.54 |
CN1CC=CC2=NSN=C12 | CN1CC=Cc2nsnc21 | false | CC1CCCC2CCCC12 | C1=Cc2nsnc2NC1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 29.02 |
CN1N=NC2=CSC(C)=C12 | Cc1scc2nnn(C)c12 | false | CC1CCC2CCC(C)C12 | c1scc2[nH]nnc12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CCC1(O)CS(=O)(=O)C1C | CCC1(O)CS(=O)(=O)C1C | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
OCC1=CSN(N=C)C1=N | C=Nn1scc(CO)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 157.198 | 39.0335 | -0.01493 | 5 | 2 | 17 | 61.37 |
CC1=C2SC=C(N)C2=NS1 | Cc1snc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2nscc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CNC1=CC2=C(COC2)S1 | CNc1cc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)COC2 | 155.222 | 42.3587 | 1.82 | 3 | 1 | 19 | 21.26 |
OCCC1=CSC=C1C=O | O=Cc1cscc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.4963 | 1.0954 | 3 | 1 | 18 | 37.3 |
OC1=CN=NC(=N)C(Cl)=C1 | N=c1nncc(O)cc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1ccccnn1 | 157.56 | 34.5615 | 0.31507 | 4 | 2 | 14 | 69.86 |
CC12CN1S(=O)(=O)NCC2 | CC12CCNS(=O)(=O)N1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NCCC2CN21 | 162.214 | 36.6505 | -0.7012 | 2 | 1 | 20 | 49.18 |
N=C(NC1=CSN=C1)C#C | C#CC(=N)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.194 | 42.2964 | 1.16547 | 3 | 2 | 15 | 48.77 |
CC1=NOCS(=O)(=O)NC1 | CC1=NOCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CON=CCN1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CC=C1CC2=C(O1)C=NS2 | CC=C1Cc2sncc2O1 | false | CCC1CC2CCCC2C1 | C=C1Cc2sncc2O1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
NN=C1ONC(C=C)=C1Cl | C=Cc1[nH]oc(=NN)c1Cl | false | CCC1CCC(CC)C1C | N=c1cc[nH]o1 | 159.576 | 37.9101 | 0.6785 | 3 | 2 | 16 | 67.31 |
CCNC1=C(C=CS1)C#N | CCNc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 152.222 | 43.1977 | 2.05158 | 3 | 1 | 18 | 35.82 |
CCS(=O)(=O)C(C)=NOC | CCS(=O)(=O)C(C)=NOC | true | CCCC(C)C(C)(C)CC | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 |
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