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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC(N)CN(C)C1=S | CN1CC(N)CN(C)C1=S | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 159.258 | 45.8334 | -0.5242 | 2 | 1 | 23 | 32.5 |
CC(=O)C#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC(C)=O | false | CCC(C)(C)CCC(C)C | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
O=S1(=O)OCC2=C1C=CN2 | O=S1(=O)OCc2[nH]ccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCc2[nH]ccc21 | 159.166 | 32.7675 | 0.2336 | 3 | 1 | 15 | 59.16 |
CC1(C)NC(=S)NC1C=C | C=CC1NC(=S)NC1(C)C | false | CCC1CC(C)CC1(C)C | S=C1NCCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
O=S1(=O)CC=CCCNN1 | O=S1(=O)CC=CCCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=CCCNN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
C1CCN(C1)C1=CC=CS1 | c1csc(N2CCCC2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(N2CCCC2)c1 | 153.25 | 45.766 | 2.3483 | 2 | 0 | 21 | 3.24 |
C=COS(=O)(=O)C#CC#N | C=COS(=O)(=O)C#CC#N | true | CCCCC(C)(C)CCC | 157.15 | 33.5908 | -0.03922 | 4 | 0 | 13 | 67.16 | |
NC1=CC(CC=O)=C(N)S1 | Nc1cc(CC=O)c(N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.21 | 42.9118 | 0.6539 | 4 | 2 | 18 | 69.11 |
NC(=S)NC1=CC=NOC1 | NC(=S)NC1=CC=NOC1 | true | CC(C)CC1CCCCC1 | C1=CCON=C1 | 157.198 | 42.4481 | -0.2805 | 3 | 2 | 17 | 59.64 |
ClC1=CSC=C1C1CCC1 | Clc1cscc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 172.68 | 45.921 | 3.669 | 1 | 0 | 19 | 0 |
C=NN1C(=O)C2CN2C1=S | C=NN1C(=O)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | O=C1NC(=S)N2CC12 | 155.182 | 39.487 | -0.5867 | 3 | 0 | 15 | 35.68 |
CCC=NN(C=O)C(N)=S | CCC=NN(C=O)C(N)=S | true | CCCCC(CC)C(C)C | 159.214 | 43.4714 | 0.0842 | 3 | 1 | 19 | 58.69 | |
ON1SC=C(CC#C)C1=N | C#CCc1csn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 154.194 | 37.8852 | 0.44207 | 4 | 2 | 16 | 49.01 |
CC1C(C2CO2)N1C(N)=S | CC1C(C2CO2)N1C(N)=S | true | CC(C)C1C(C)C1C1CC1 | C1NC1C1CO1 | 158.226 | 41.6144 | -0.2985 | 2 | 1 | 20 | 41.56 |
NC(=S)NNC1(CC1)C=C | C=CC1(NNC(N)=S)CC1 | false | CCC1(CCC(C)C)CC1 | C1CC1 | 157.242 | 45.2188 | 0.0428 | 2 | 3 | 21 | 50.08 |
CCOC(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)OCC | false | CCCC(C)C(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
CC1CCS(=O)(=O)N1N=C | C=NN1C(C)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
NN=CCC1=C(O)SC=N1 | NN=CCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.1622 | 0.3357 | 5 | 2 | 17 | 71.5 |
O=C1OC2=C(S1)C1CC1N2 | O=c1oc2c(s1)C1CC1N2 | false | CC1CC2CC3CC3C2C1 | O=c1oc2c(s1)C1CC1N2 | 155.178 | 37.6237 | 0.9827 | 4 | 1 | 15 | 42.24 |
CCN=C1CS(=O)(=O)NN1 | CCN=C1CS(=O)(=O)NN1 | true | CCCC1CCC(C)(C)C1 | N=C1CS(=O)(=O)NN1 | 163.202 | 38.0342 | -1.1576 | 3 | 2 | 19 | 70.56 |
CN(N)C=NS(=O)(=O)C#C | C#CS(=O)(=O)N=CN(C)N | false | CCC(C)(C)CCC(C)C | 161.186 | 38.1952 | -1.2593 | 3 | 1 | 17 | 75.76 | |
NCC1(CNC1)S(O)(=O)=O | NCC1(S(=O)(=O)O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 166.202 | 36.2037 | -1.8251 | 4 | 3 | 20 | 92.42 |
NC(=S)NC=C1CON=C1 | NC(=S)NC=C1C=NOC1 | false | CC(C)CCC1CCCC1 | C=C1C=NOC1 | 157.198 | 42.4481 | -0.2805 | 3 | 2 | 17 | 59.64 |
CCC1CS(=O)(=O)NC1=N | CCC1CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)N1 | 162.214 | 38.4302 | -0.07713 | 3 | 2 | 20 | 70.02 |
O=S1(=O)CCC11CCCN1 | O=S1(=O)CCC12CCCN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12CCCN2 | 161.226 | 38.3715 | -0.1154 | 3 | 1 | 21 | 46.17 |
OC1COCC2=C1C=CS2 | OC1COCc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)COCC2 | 156.206 | 38.9348 | 1.3117 | 3 | 1 | 18 | 29.46 |
CNC(=O)C1=CC(Cl)=CN1 | CNC(=O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 39.1929 | 1.0277 | 1 | 2 | 17 | 44.89 |
CC12CC(C1)NC(=S)NC2 | CC12CNC(=S)NC(C1)C2 | false | CC1CCC2(C)CC(C1)C2 | S=C1NCC2CC(C2)N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
C#CC1CNC2=C1N=CS2 | C#CC1CNc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 150.206 | 42.1777 | 1.2854 | 3 | 1 | 16 | 24.92 |
C=C1C(C=O)=COS1(=O)=O | C=C1C(C=O)=COS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1C=COS1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CC(C)N(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C(C)C | false | CCC(C)(C)C(C)C(C)C | 162.214 | 38.9152 | -0.509 | 3 | 1 | 20 | 63.4 | |
C=C1C(=CNS1(=O)=O)C#N | C=C1C(C#N)=CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=CNS1(=O)=O | 156.166 | 34.8915 | -0.15942 | 3 | 1 | 14 | 69.96 |
CN1C=C(Cl)C2=NCCN12 | CN1C=C(Cl)C2=NCCN21 | false | CC1CC(C)C2CCCC12 | C1=CC2=NCCN2N1 | 157.604 | 40.707 | 0.6411 | 3 | 0 | 18 | 18.84 |
CNC1=CC(O)=CC=C1Cl | CNc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
OC=CC1=CSC=C1C#C | C#Cc1cscc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 150.202 | 43.9168 | 2.2581 | 2 | 1 | 16 | 20.23 |
CN1NC2CNC2S1(=O)=O | CN1NC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)NNC2CNC21 | 163.202 | 35.3972 | -1.9359 | 4 | 2 | 19 | 61.44 |
CC1=C2CNC(=O)C2=CS1 | Cc1scc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2cscc21 | 153.206 | 40.2262 | 1.29992 | 2 | 1 | 17 | 29.1 |
NC1=C(Cl)C2=C(COC2)S1 | Nc1sc2c(c1Cl)COC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)COC2 | 175.64 | 42.2344 | 2.0139 | 3 | 1 | 16 | 35.25 |
C=CC1C2CS(=O)(=O)NN12 | C=CC1C2CS(=O)(=O)NN12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CN2N1 | 160.198 | 36.5345 | -0.9268 | 3 | 1 | 18 | 49.18 |
CC1OC1C1=CSC(=O)N1 | CC1OC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CO2)cs1 | 157.194 | 38.2277 | 0.8962 | 3 | 1 | 17 | 45.39 |
CNN1C=NC2=CSC=C12 | CNn1cnc2cscc21 | false | CCC1CCC2CCCC12 | c1nc2cscc2[nH]1 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
COC=C(C)N(C)C(N)=S | COC=C(C)N(C)C(N)=S | true | CCCC(C)C(C)C(C)C | 160.242 | 45.3144 | 0.6695 | 2 | 1 | 22 | 38.49 | |
NC1=NSC(NCC#N)=C1 | N#CCNc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.198 | 40.6291 | 0.66078 | 5 | 2 | 16 | 74.73 |
CN1CC2NS(=O)(=O)CC12 | CN1CC2NS(=O)(=O)CC21 | false | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2NCC2N1 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.41 |
CC(N)C1=C(SN=C1)C=C | C=Cc1sncc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.238 | 44.8074 | 1.8058 | 3 | 1 | 20 | 38.91 |
CC(C1NC1C)S(C)(=O)=O | CC1NC1C(C)S(C)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 163.242 | 40.6915 | -0.2202 | 3 | 1 | 23 | 56.08 |
CC(C)NC(=O)S(N)(=O)=O | CC(C)NC(=O)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.202 | 36.7749 | -0.6071 | 3 | 2 | 20 | 89.26 | |
CC(C)CS(=O)(=O)N1CC1 | CC(C)CS(=O)(=O)N1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.15 |
CC1NC(=S)NC2COC12 | CC1NC(=S)NC2COC12 | true | CC1CC(C)C2CCC2C1 | S=C1NCC2OCC2N1 | 158.226 | 41.8594 | -0.38 | 2 | 2 | 20 | 33.29 |
CN(C)C(=S)NCCC#C | C#CCCNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 156.254 | 47.7377 | 0.4458 | 1 | 1 | 22 | 15.27 | |
CC1=C(OC=C)C(Cl)=CO1 | C=COc1c(Cl)coc1C | false | CCCC1C(C)CCC1C | c1ccoc1 | 158.584 | 39.28 | 2.76372 | 2 | 0 | 17 | 22.37 |
CNC(=S)NCC(C)C=C | C=CC(C)CNC(=S)NC | false | CCC(C)CCC(C)CC | 158.27 | 49.0214 | 0.9024 | 1 | 2 | 24 | 24.06 | |
O=S1(=O)CC2COC=C2C1 | O=S1(=O)CC2=COCC2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=COCC2C1 | 160.194 | 36.1788 | -0.0549 | 3 | 0 | 18 | 43.37 |
CNCC1=NS(=O)(=O)N=C1 | CNCC1=NS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 161.186 | 38.7735 | -1.024 | 3 | 1 | 17 | 70.89 |
CNC1=CC2=C(CC=C2)S1 | CNc1cc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
CC12CC1ONC(=S)N2N | CC12CC1ONC(=S)N2N | true | CC1CCC2CC2(C)C1C | S=C1NOC2CC2N1 | 159.214 | 39.6551 | -0.4872 | 3 | 2 | 19 | 50.52 |
OC1=C(OC=C1Cl)C1CC1 | Oc1c(Cl)coc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1coc(C2CC2)c1 | 158.584 | 37.3578 | 2.516 | 2 | 1 | 17 | 33.37 |
NC1=CC(O)=C(CC=C)S1 | C=CCc1sc(N)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.222 | 44.2972 | 1.7644 | 3 | 2 | 19 | 46.25 |
O=S1(=O)CCCOC=CC1 | O=S1(=O)CC=COCCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)CC=COCCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
C=CC=CN1SC(=O)C=N1 | C=CC=Cn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
CCC1=NN(C)SC1=NO | CCc1nn(C)sc1=NO | false | CCC1CC(C)CC1CC | N=c1cn[nH]s1 | 159.214 | 37.8125 | 0.3339 | 5 | 1 | 19 | 50.41 |
N=C1NS(=O)(=O)C2CC2O1 | N=C1NS(=O)(=O)C2CC2O1 | true | CC1CC2CC2C(C)(C)C1 | N=C1NS(=O)(=O)C2CC2O1 | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 79.25 |
CNC1=C(SN=C1)C1CN1 | CNc1cnsc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)sn1 | 155.226 | 42.4044 | 0.8291 | 4 | 2 | 19 | 46.86 |
C=C1CNC2=CSC=C2O1 | C=C1CNc2cscc2O1 | false | CC1CCC2CCCC2C1 | C=C1CNc2cscc2O1 | 153.206 | 42.5767 | 2.0661 | 3 | 1 | 17 | 21.26 |
NCC1=CNC2=NSC=C12 | NCc1c[nH]c2nscc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
CC(=O)C=CC1=CSC=C1 | CC(=O)C=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 152.218 | 44.034 | 2.3503 | 2 | 0 | 18 | 17.07 |
ClC1=COC(NCC=O)=C1 | O=CCNc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 159.572 | 38.2717 | 1.5438 | 3 | 1 | 16 | 42.24 |
O=CCC1OCCS1(=O)=O | O=CCC1OCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
COC1=NC=C(S1)N(C)C | COc1ncc(N(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
COCC1=C(C=C)N=CS1 | C=Cc1ncsc1COC | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 42.918 | 1.9325 | 3 | 0 | 19 | 22.12 |
CC=C(C)N(O)S(N)(=O)=O | CC=C(C)N(O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.1637 | -0.1952 | 3 | 2 | 20 | 83.63 | |
CC(OCC#C)S(N)(=O)=O | C#CCOC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 37.3542 | -0.7293 | 3 | 1 | 19 | 69.39 | |
NC(=S)NC1=CC2CC2O1 | NC(=S)NC1=CC2CC2O1 | true | CC(C)CC1CC2CC2C1 | C1=CC2CC2O1 | 156.21 | 40.9841 | 0.0797 | 2 | 2 | 18 | 47.28 |
NC1=CNC2=C1C=C(O)S2 | Nc1c[nH]c2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC#CCC1=C(O)N=CS1 | CC#CCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
NC(=N)OC1=C(N)SC=C1 | N=C(N)Oc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.198 | 41.2735 | 0.60257 | 4 | 3 | 17 | 85.12 |
O=CC12CC1NC(=S)NC2 | O=CC12CNC(=S)NC1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CC2N1 | 156.21 | 40.6384 | -0.5783 | 2 | 2 | 18 | 41.13 |
OCS(=O)(=O)C1=CNN=C1 | O=S(=O)(CO)c1cn[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 162.17 | 32.8593 | -0.8668 | 4 | 2 | 16 | 83.05 |
CC1=CSN=C1NCC=O | Cc1csnc1NCC=O | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.4047 | 1.06232 | 4 | 1 | 18 | 41.99 |
CC(O)C(=C)C1=NC=CS1 | C=C(c1nccs1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
NC(=S)NC1=CNC=C1O | NC(=S)Nc1c[nH]cc1O | false | CC(C)CC1CCCC1C | c1cc[nH]c1 | 157.198 | 42.8656 | 0.3758 | 2 | 4 | 17 | 74.07 |
S=C1NC2C3CC3C=C2N1 | S=C1NC2=CC3CC3C2N1 | false | CC1CC2CC3CC3C2C1 | S=C1NC2=CC3CC3C2N1 | 152.222 | 42.3374 | 0.3663 | 1 | 2 | 18 | 24.06 |
CN1CC(CS1(=O)=O)=NN | CN1CC(=NN)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | N=C1CNS(=O)(=O)C1 | 163.202 | 38.0392 | -1.4237 | 4 | 1 | 19 | 75.76 |
O=CCC=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CCC=O | false | CCCCCC(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
CC1NC(=N)C2=NSC=C12 | CC1NC(=N)c2nscc21 | false | CC1CC(C)C2CCCC12 | N=C1NCc2csnc21 | 153.21 | 40.4934 | 1.13267 | 3 | 2 | 17 | 48.77 |
CC1C(O)CC2=C1C=NS2 | CC1c2cnsc2CC1O | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 155.222 | 40.2398 | 1.1636 | 3 | 1 | 19 | 33.12 |
CC1=NS(=O)(=O)C(C=O)=N1 | CC1=NS(=O)(=O)C(C=O)=N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=NC=N1 | 160.154 | 35.5278 | -0.6544 | 4 | 0 | 14 | 75.93 |
CC1NC(=S)N2CC12C#C | C#CC12CN1C(=S)NC2C | false | CCC12CC1C(C)CC2C | S=C1NCC2CN12 | 152.222 | 43.4657 | -0.0494 | 1 | 1 | 18 | 15.04 |
CNCCOC1=CSC=C1 | CNCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.238 | 43.7407 | 1.3463 | 3 | 1 | 21 | 21.26 |
CC1=C(OCCN)C=CS1 | Cc1sccc1OCCN | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 43.6054 | 1.39402 | 3 | 1 | 21 | 35.25 |
CN=C1SN=C(C)N1C=C | C=Cn1c(C)nsc1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 155.226 | 42.715 | 0.88402 | 4 | 0 | 19 | 30.18 |
NC(CC#C)CS(N)(=O)=O | C#CCC(N)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 | |
CN=C1SC(C)=C(N)N1O | CN=c1sc(C)c(N)n1O | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 40.1299 | 0.20802 | 5 | 2 | 19 | 63.54 |
CCC1=NC(C#N)=C(N)S1 | CCc1nc(C#N)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 40.6194 | 1.15938 | 4 | 1 | 17 | 62.7 |
COCOCC1=CSC=N1 | COCOCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 159.21 | 38.779 | 1.2636 | 4 | 0 | 19 | 31.35 |
CNC(=O)C1=CC=C(C)S1 | CNC(=O)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 42.4462 | 1.41612 | 2 | 1 | 19 | 29.1 |
CC1=CN=C2CCC2=C1Cl | Cc1cnc2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CC2 | 153.612 | 41.392 | 2.14202 | 1 | 0 | 18 | 12.89 |
C=C1C2NC2C2=C1SN=N2 | C=C1c2snnc2C2NC12 | false | CC1C2CCCC2C2CC12 | C=C1c2snnc2C2NC12 | 151.194 | 38.6077 | 0.5778 | 4 | 1 | 15 | 47.72 |
CC1CN2C=C(C)SC2=N1 | CC1=CN2CC(C)N=C2S1 | false | CC1CC2CC(C)CC2C1 | C1=CN2CCN=C2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
CN1CC=CC(=N)NC1=S | CN1CC=CC(=N)NC1=S | true | CC1CCCC(C)C(C)C1 | N=C1C=CCNC(=S)N1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
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