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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CC=CC(Cl)=C1C#C | C#Cc1c(N)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 151.596 | 43.7994 | 1.9035 | 1 | 1 | 16 | 26.02 |
O=S1(=O)OC2COC2C=C1 | O=S1(=O)C=CC2OCC2O1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2OCC2O1 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CCC(C)C(C)NC(N)=S | CCC(C)C(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 160.286 | 48.8381 | 1.2542 | 1 | 2 | 26 | 38.05 | |
CN1NCC(=O)N(C)C1=S | CN1NCC(=O)N(C)C1=S | true | CC1CCC(C)C(C)C1C | O=C1CNNC(=S)N1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
CNC(=S)N(C)C(=C)C=C | C=CC(=C)N(C)C(=S)NC | false | CCC(C)C(C)C(C)CC | 156.254 | 48.7577 | 1.1222 | 1 | 1 | 22 | 15.27 | |
NC1=C2C=CSN2C(=N)O1 | N=c1oc(N)c2ccsn12 | false | CC1CC(C)C2CCCC12 | N=c1occ2ccsn12 | 155.182 | 37.8071 | 0.65547 | 5 | 2 | 15 | 67.42 |
CC1=C(N)S(=O)(=O)NC1=O | CC1=C(N)S(=O)(=O)NC1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)N1 | 162.17 | 33.9499 | -1.3638 | 4 | 2 | 16 | 89.26 |
OC1CC1N=C1NN=CS1 | OC1CC1N=c1[nH]ncs1 | false | CC1CC1CC1CCCC1 | c1n[nH]c(=NC2CC2)s1 | 157.198 | 36.4395 | -0.4949 | 4 | 2 | 17 | 61.27 |
O=S1(=O)OC2CC=CCC12 | O=S1(=O)OC2CC=CCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)OC2CC=CCC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CCN(O)C(=S)NCC=C | C=CCNC(=S)N(O)CC | false | CCCCC(C)C(C)CC | 160.242 | 44.9642 | 0.758 | 2 | 2 | 22 | 35.5 | |
CC1(C)CNS(=O)(=O)NC1 | CC1(C)CNS(=O)(=O)NC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 164.23 | 38.7062 | -0.5498 | 2 | 2 | 22 | 58.2 |
NC1C2CN2C2=CSN=C12 | NC1c2nscc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1N1CC1C2 | 153.21 | 40.1764 | 0.3451 | 4 | 1 | 17 | 41.92 |
COC(=O)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(=O)OC | false | CCC(C)CC(C)(C)CC | 162.166 | 34.6358 | -0.8351 | 4 | 0 | 16 | 60.44 | |
O=S1(=O)C2NC2C2OCC12 | O=S1(=O)C2COC2C2NC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2COC2C2NC21 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 65.31 |
ON1N=CSC1=NCC=C | C=CCN=c1scnn1O | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 157.198 | 37.9155 | 0.2686 | 5 | 1 | 17 | 50.41 |
CC1=NOCCNS1(=O)=O | CC1=NOCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NOCCN1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
CCNNS(=O)(=O)CCN | CCNNS(=O)(=O)CCN | true | CCCCC(C)(C)CCC | 167.234 | 39.6536 | -1.611 | 4 | 3 | 23 | 84.22 | |
C=C1CS(=O)(=O)OC(=N)N1 | C=C1CS(=O)(=O)OC(=N)N1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CS(=O)(=O)OC(=N)N1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC=CN1N=C(C)SC1=O | CC=Cn1nc(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ncs1 | 156.21 | 42.115 | 1.10382 | 4 | 0 | 18 | 34.89 |
CC1OC2=C(O1)N=C(C)S2 | Cc1nc2c(s1)OC(C)O2 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)OCO2 | 157.194 | 37.569 | 1.56872 | 4 | 0 | 17 | 31.35 |
OC1CC11CNS(=O)(=O)C1 | O=S1(=O)CC2(CN1)CC2O | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)CN1 | 163.198 | 34.8463 | -1.3296 | 3 | 2 | 19 | 66.4 |
CCNC(=S)NC(=N)CC | CCNC(=S)NC(=N)CC | true | CCCC(C)CC(C)CC | 159.258 | 47.4281 | 0.85767 | 2 | 3 | 23 | 47.91 | |
CC1(C)OC2=NSC(N)=C12 | CC1(C)Oc2nsc(N)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CO2 | 156.21 | 40.1804 | 1.3528 | 4 | 1 | 18 | 48.14 |
O=S1(=O)CNC2CCC1C2 | O=S1(=O)CNC2CCC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)CNC2CCC1C2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
OC1=CC2=C(C=CS2)C=N1 | Oc1cc2sccc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2sccc2cn1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC1=C(N=CS1)C#CCO | Cc1scnc1C#CCO | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
C=CN(C=O)C1=CN=CS1 | C=CN(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 154.194 | 40.854 | 1.2494 | 3 | 0 | 16 | 33.2 |
CC=C(C)S(=O)(=O)N(C)O | CC=C(C)S(=O)(=O)N(C)O | true | CCC(C)C(C)(C)C(C)C | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
C=C1N2SC=NC2=NC1=O | C=C1C(=O)N=C2N=CSN12 | false | CC1CC2CCCC2C1C | C=C1C(=O)N=C2N=CSN12 | 153.166 | 39.504 | 0.3884 | 4 | 0 | 13 | 45.03 |
NN=CCOC1=CSC=C1 | NN=CCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 42.4934 | 1.0714 | 4 | 1 | 18 | 47.61 |
NC1(COC1)C1=NC=CS1 | NC1(c2nccs2)COC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2COC2)n1 | 156.21 | 38.7984 | 0.3273 | 4 | 1 | 18 | 48.14 |
CC1=CC(N)S(=O)(=O)OC1 | CC1=CC(N)S(=O)(=O)OC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC1NC(=S)NC2CC1C2 | CC1NC(=S)NC2CC1C2 | true | CC1CC2CC(C2)C(C)C1 | S=C1NCC2CC(C2)N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CC1NC1C=CS(C)(=O)=O | CC1NC1C=CS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
OC1CC1NC(=S)NC=C | C=CNC(=S)NC1CC1O | false | CCCC(C)CC1CC1C | C1CC1 | 158.226 | 43.4782 | -0.2728 | 2 | 3 | 20 | 44.29 |
C=C1CNN2SC(=O)N=C12 | C=C1CNn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNn2sc(=O)nc21 | 155.182 | 39.6357 | -0.1249 | 5 | 1 | 15 | 46.92 |
COC(=O)C1=C(N)SC=C1 | COC(=O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 40.0709 | 1.1169 | 4 | 1 | 17 | 52.32 |
CC(C=O)N(C)S(C)(=O)=O | CC(C=O)N(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.214 | 38.1328 | -0.5348 | 3 | 0 | 21 | 54.45 | |
O=S1(=O)CC2OC2C2CC12 | O=S1(=O)CC2OC2C2CC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)CC2OC2C2CC21 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 46.67 |
O=CC1=NC2=C(S1)N=CN2 | O=Cc1nc2[nH]cnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2[nH]1 | 153.166 | 37.1532 | 0.8319 | 4 | 1 | 13 | 58.64 |
CC1=C(C=NS1)C(O)=CO | Cc1sncc1C(O)=CO | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 40.0856 | 1.86592 | 4 | 2 | 17 | 53.35 |
CC(CN)CC1=NSC=N1 | CC(CN)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.242 | 41.8314 | 0.6754 | 4 | 1 | 21 | 51.8 |
OCCC1=NC=CC=C1Cl | OCCc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 157.6 | 40.0368 | 1.2698 | 2 | 1 | 18 | 33.12 |
CC1ON(C)C(=S)NC=C1 | CC1C=CNC(=S)N(C)O1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCON1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
CS(=O)(=O)C1=NC(=O)N=C1 | CS(=O)(=O)C1=NC(=O)N=C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1N=CC=N1 | 160.154 | 36.1668 | -0.3661 | 3 | 0 | 14 | 75.93 |
NC1=C2OC(=C)CC2=CS1 | C=C1Cc2csc(N)c2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2O1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
NS(=O)(=O)C1=CCC(=O)N1 | NS(=O)(=O)C1=CCC(=O)N1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CN1 | 162.17 | 33.9499 | -1.3638 | 3 | 2 | 16 | 89.26 |
C(NC1CC1)C1=NN=CS1 | c1nnc(CNC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1nnc(CNC2CC2)s1 | 155.226 | 39.7707 | 0.7901 | 4 | 1 | 19 | 37.81 |
C1C2C=CC3=C(N=NS3)N12 | C1=CC2CN2c2nnsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2nnsc21 | 151.194 | 40.077 | 0.7535 | 4 | 0 | 15 | 28.79 |
ClC1=CC=CN=C1NC=C | C=CNc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 154.6 | 43.0667 | 2.2904 | 2 | 1 | 17 | 24.92 |
CC1=NSN2N=CC(C)=C12 | Cc1cnn2snc(C)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC1CN2SC(N)=CC2=N1 | CC1CN2SC(N)=CC2=N1 | true | CC1CC2CC(C)CC2C1 | C1=CC2=NCCN2S1 | 155.226 | 43.4644 | 0.5509 | 4 | 1 | 19 | 41.62 |
ON=CNC(=S)NC1CC1 | ON=CNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 159.214 | 42.1699 | 0.0304 | 3 | 3 | 19 | 56.65 |
CC(C=O)C1=CN=C(N)S1 | CC(C=O)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.0054 | 1.0277 | 4 | 1 | 18 | 55.98 |
C=C1CC(OS1(=O)=O)C#N | C=C1CC(C#N)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCOS1(=O)=O | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
O=CC1=CN=C(S1)C1CN1 | O=Cc1cnc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)n1 | 154.194 | 38.2452 | 0.5999 | 4 | 1 | 16 | 51.9 |
CC=C1CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1=CC | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)NC1=C | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CNC1=NC=CC(Cl)=C1N | CNc1nccc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
COCCN1N=CSC1=N | COCCn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 159.214 | 37.8347 | 0.07047 | 5 | 1 | 19 | 50.9 |
OC1=C2NCCOC2=CS1 | Oc1scc2c1NCCO2 | false | CC1CCC2CCCCC12 | c1scc2c1NCCO2 | 157.194 | 39.9685 | 1.258 | 4 | 2 | 17 | 41.49 |
CN1NC(=S)NC2CCC12 | CN1NC(=S)NC2CCC21 | false | CC1CC(C)C2CCC2C1 | S=C1NNC2CCC2N1 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
O=C1SN(C=N1)C1CNC1 | O=c1ncn(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1ncn(C2CNC2)s1 | 157.198 | 38.2807 | -0.5509 | 5 | 1 | 17 | 46.92 |
CC(N)C1=C(CN)SC=N1 | CC(N)c1ncsc1CN | false | CCC1CCCC1C(C)C | c1cscn1 | 157.242 | 42.6078 | 0.6215 | 4 | 2 | 21 | 64.93 |
OCC12CN1CCS2(=O)=O | O=S1(=O)CCN2CC21CO | false | CCC12CC1CCC2(C)C | O=S1(=O)CCN2CC21 | 163.198 | 35.1766 | -1.581 | 4 | 1 | 19 | 57.38 |
O=S1(=O)CC=CC2NCC12 | O=S1(=O)CC=CC2NCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CC=CC2NCC21 | 159.21 | 38.5055 | -0.6886 | 3 | 1 | 19 | 46.17 |
OCC(C=C)C1=CN=CS1 | C=CC(CO)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.1378 | 1.405 | 3 | 1 | 19 | 33.12 |
CC1C(C#C)C1S(O)(=O)=O | C#CC1C(C)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 160.194 | 36.8236 | 0.1419 | 2 | 1 | 18 | 54.37 |
CCC1=NN(NC)C=C1Cl | CCc1nn(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 159.62 | 41.8997 | 1.2722 | 3 | 1 | 20 | 29.85 |
CC(=O)N1C=C(O)C(Cl)=C1 | CC(=O)n1cc(O)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 159.572 | 37.4073 | 1.5072 | 3 | 1 | 16 | 42.23 |
CC(CC#N)C1=CSC=N1 | CC(CC#N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
OCC1=CNC(=O)C(Cl)=C1 | O=c1[nH]cc(CO)cc1Cl | false | CCC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 37.9955 | 0.5206 | 2 | 2 | 16 | 53.09 |
CC1OS(=O)(=O)C2C(N)C12 | CC1OS(=O)(=O)C2C(N)C12 | true | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)OCC2CC21 | 163.198 | 34.7202 | -0.9394 | 4 | 1 | 19 | 69.39 |
O=S1(=O)NC=CC1CC#N | N#CCC1C=CNS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
C=NN1C2COS(=O)(=O)C12 | C=NN1C2COS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2NC21 | 162.17 | 33.8358 | -1.0277 | 5 | 0 | 16 | 58.74 |
CC1=CSC=C1C(O)C=O | Cc1cscc1C(O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 40.0798 | 1.28882 | 3 | 1 | 18 | 37.3 |
CN1N(O)C(=N)C(Cl)=C1C | Cc1c(Cl)c(=N)n(O)n1C | false | CC1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.1892 | 0.50519 | 4 | 2 | 18 | 53.94 |
NC1=CSC(NC=O)=C1N | Nc1csc(NC=O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.198 | 42.8305 | 0.4808 | 4 | 3 | 17 | 81.14 |
CC(NC(N)=S)C=CCN | CC(C=CCN)NC(N)=S | false | CCCCC(C)CC(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
CCC1=NSC(=O)N1NC | CCc1nsc(=O)n1NC | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 159.214 | 41.0367 | 0.0405 | 5 | 1 | 19 | 46.92 |
CNC1=C(CCO)N=CS1 | CNc1scnc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 42.4505 | 0.7196 | 4 | 2 | 20 | 45.15 |
CNN1C=CC(Cl)=C1C#C | C#Cc1c(Cl)ccn1NC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 154.6 | 42.6617 | 1.2961 | 2 | 1 | 17 | 16.96 |
NC1=C(CNC=O)N=CS1 | Nc1scnc1CNC=O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 39.4301 | -0.0287 | 4 | 2 | 17 | 68.01 |
COC(=C)C1=C(O)C=CS1 | C=C(OC)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.206 | 42.0268 | 2.0708 | 3 | 1 | 18 | 29.46 |
C=C1CON=CNS1(=O)=O | C=C1CON=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CON=CNS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CS(=O)(=O)NCC(=C)CO | C=C(CO)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 165.214 | 39.0723 | -0.9159 | 3 | 2 | 21 | 66.4 | |
CNNC(=O)C1=CSC=C1 | CNNC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.21 | 40.8449 | 0.6123 | 3 | 2 | 18 | 41.13 |
NC=CS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 155.178 | 38.8562 | -0.5748 | 3 | 1 | 15 | 60.16 | |
NCC1CC1C1=CN=CS1 | NCC1CC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CC2)s1 | 154.238 | 42.0164 | 1.2053 | 3 | 1 | 20 | 38.91 |
CC(CC=O)C1=NSN=N1 | CC(CC=O)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 157.198 | 36.8 | 0.6256 | 5 | 0 | 17 | 55.74 |
C=CC(=C)N1CCNC1=S | C=CC(=C)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
CCC#CC1=NSC(C)=N1 | CCC#Cc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 152.222 | 41.815 | 1.60802 | 3 | 0 | 18 | 25.78 |
CC1=CC(Cl)=C(C)C=C1Cl | Cc1cc(Cl)c(C)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 175.058 | 45.936 | 3.61024 | 0 | 0 | 18 | 0 |
NN=CC1=NSC=C1CO | NN=Cc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.8182 | -0.072 | 5 | 2 | 17 | 71.5 |
CN1C(=N)CCOS1(=O)=O | CN1C(=N)CCOS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CCOS(=O)(=O)N1 | 164.186 | 34.9785 | -0.43943 | 4 | 1 | 18 | 70.46 |
CONS(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)NOC | false | CCCC(C)(C)C(C)CC | 166.202 | 37.0245 | -0.5425 | 3 | 1 | 20 | 58.64 | |
O=C1SNC2=C1CCNC2 | O=c1s[nH]c2c1CCNC2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1CCNC2 | 156.21 | 40.3504 | 0.0821 | 3 | 2 | 18 | 44.89 |
CC(N)C1NC1S(N)(=O)=O | CC(N)C1NC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 165.218 | 37.4683 | -2.08 | 4 | 3 | 21 | 108.12 |
CNC1=C(Cl)C=C(CN)O1 | CNc1oc(CN)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 160.604 | 41.1561 | 1.4334 | 3 | 2 | 19 | 51.19 |
CC1=C(N)C=C(S1)C(N)=O | Cc1sc(C(N)=O)cc1N | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 41.9863 | 0.73762 | 3 | 2 | 18 | 69.11 |
CN1C=C(Cl)C(=O)NC1=N | Cn1cc(Cl)c(=O)[nH]c1=N | false | CC1CC(C)C(C)CC1C | N=c1[nH]ccc(=O)[nH]1 | 159.576 | 36.8984 | -0.15373 | 3 | 2 | 16 | 61.64 |
Subsets and Splits
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