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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(C2CO2)C(=O)NS1 | Cc1s[nH]c(=O)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | O=c1[nH]scc1C1CO1 | 157.194 | 38.3697 | 0.81612 | 3 | 1 | 17 | 45.39 |
CN1CC1CCNC(N)=S | CN1CC1CCNC(N)=S | true | CC(C)CCCC1CC1C | C1CN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.06 |
ClC1=CN(C=NN=C)C=C1 | C=NN=Cn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.588 | 42.881 | 1.6335 | 3 | 0 | 16 | 29.65 |
NC1=C2OCCCC2=CS1 | Nc1scc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCO2 | 155.222 | 42.5474 | 1.6553 | 3 | 1 | 19 | 35.25 |
NCC1=CS(=O)(=O)NNC1 | NCC1=CS(=O)(=O)NNC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNN1 | 163.202 | 37.1956 | -1.7334 | 4 | 3 | 19 | 84.22 |
CC1OC2=C(N=CS2)C1O | CC1Oc2scnc2C1O | false | CC1CC2CCCC2C1C | c1nc2c(s1)OCC2 | 157.194 | 37.1638 | 0.9574 | 4 | 1 | 17 | 42.35 |
CNC1=C(Cl)C(CO)=CO1 | CNc1occ(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 161.588 | 39.1875 | 1.467 | 3 | 2 | 18 | 45.4 |
O=S1(=O)NC=CCCCO1 | O=S1(=O)NC=CCCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NC=CCCCO1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CC(C=O)=CCS(N)(=O)=O | CC(C=O)=CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
CNC(=O)C1=CSC(N)=N1 | CNC(=O)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.9166 | 0.0849 | 4 | 2 | 17 | 68.01 |
CCCN1CC(O)S1(=O)=O | CCCN1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.7906 | -0.6398 | 3 | 1 | 21 | 57.61 |
O=C1CCC2=C(C1)N=CS2 | O=C1CCc2scnc2C1 | false | CC1CCC2CCCC2C1 | O=C1CCc2scnc2C1 | 153.206 | 39.146 | 1.2009 | 3 | 0 | 17 | 29.96 |
CC(=C)C1=C(O)C(=O)SN1 | C=C(C)c1[nH]sc(=O)c1O | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
ClC1=CNC(OC=C)=C1Cl | C=COc1[nH]cc(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 178.018 | 41.6377 | 2.8438 | 1 | 1 | 15 | 25.02 |
CC1NC(=O)C2=C1SC=C2 | CC1NC(=O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2sccc21 | 153.206 | 40.2002 | 1.5525 | 2 | 1 | 17 | 29.1 |
CC(C=CS(O)(=O)=O)C#C | C#CC(C)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 160.194 | 38.6856 | 0.6572 | 2 | 1 | 18 | 54.37 | |
C=CC1=CC2=C(C1)C=CS2 | C=CC1=Cc2sccc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 148.23 | 46.197 | 2.8736 | 1 | 0 | 18 | 0 |
O=C1SNC2=C1C1CC1C2 | O=c1s[nH]c2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | O=c1s[nH]c2c1C1CC1C2 | 153.206 | 39.4917 | 1.096 | 2 | 1 | 17 | 32.86 |
NC1=NC=C(Cl)C=CC1=O | Nc1ncc(Cl)ccc1=O | false | CC1CCC(C)C(C)CC1 | O=c1ccccnc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
CCC1CN(C1)S(N)(=O)=O | CCC1CN(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 164.23 | 38.4612 | -0.4683 | 2 | 1 | 22 | 63.4 |
ClC1=CC=C2N=COC2=C1 | Clc1ccc2ncoc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2ocnc2c1 | 153.568 | 39.019 | 2.4812 | 2 | 0 | 14 | 26.03 |
CCC1=C(N)C(=NS1)C#N | CCc1snc(C#N)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.21 | 40.6194 | 1.15938 | 4 | 1 | 17 | 62.7 |
CCC1=C(OC)SC(O)=C1 | CCc1cc(O)sc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.222 | 41.9138 | 2.0247 | 3 | 1 | 20 | 29.46 |
OCS(=O)(=O)C1C=CC=C1 | O=S(=O)(CO)C1C=CC=C1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
O=S1(=O)OC=CCC2OC12 | O=S1(=O)OC=CCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OC=CCC2OC21 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
CNS(=O)(=O)CNCC#C | C#CCNCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 162.214 | 39.6822 | -1.2841 | 3 | 2 | 20 | 58.2 | |
CCC1=C(Cl)C=C(CO)S1 | CCc1sc(CO)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 176.668 | 44.6298 | 2.4562 | 2 | 1 | 19 | 20.23 |
NC1=C(C=C)C(=CS1)C#N | C=Cc1c(C#N)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
CS(=O)(=O)C=C(N)CC=O | CS(=O)(=O)C=C(N)CC=O | true | CCCC(C)CC(C)(C)C | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 | |
CC(C)=CC1=CSC(=N)N1 | CC(C)=Cc1csc(=N)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.8494 | 1.97887 | 2 | 2 | 20 | 39.64 |
CN1CC1CONC(N)=S | CN1CC1CONC(N)=S | true | CC(C)CCCC1CC1C | C1CN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.29 |
N=C1SC=C2CC3CN3N12 | N=c1scc2n1N1CC1C2 | false | CC1CCC2CC3CC3C12 | N=c1scc2n1N1CC1C2 | 153.21 | 38.7397 | -0.09463 | 4 | 1 | 17 | 31.79 |
C1CC2=NSC=C2N=CN1 | C1=Nc2csnc2CCN1 | false | C1CCC2CCCC2CC1 | C1=Nc2csnc2CCN1 | 153.21 | 41.9727 | 0.9486 | 4 | 1 | 17 | 37.28 |
CCC#CC1=C(O)SC=N1 | CCC#Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.9478 | 1.6102 | 3 | 1 | 17 | 33.12 |
O=S1(=O)CC2OC=CC2N1 | O=S1(=O)CC2OC=CC2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2OC=CC2N1 | 161.182 | 34.7235 | -0.7995 | 3 | 1 | 17 | 55.4 |
O=S1(=O)COC2=NCCN12 | O=S1(=O)COC2=NCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2=NCCN21 | 162.17 | 33.8798 | -1.0245 | 4 | 0 | 16 | 58.97 |
OCC12CCC(O1)S2(=O)=O | O=S1(=O)C2CCC1(CO)O2 | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1O2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
COCC#CC1=CN=CS1 | COCC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.868 | 1.141 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CC(C1)(C#N)C#N | N#CC1(C#N)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 156.166 | 32.3128 | -0.55164 | 4 | 0 | 14 | 81.72 |
CNC1=C(C)OC(N)=C1Cl | CNc1c(C)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 160.604 | 42.4141 | 1.86532 | 3 | 2 | 19 | 51.19 |
CC=CCS(=O)(=O)NC=C | C=CNS(=O)(=O)CC=CC | false | CCCCC(C)(C)CCC | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CN1C(C)(CO)CS1(=O)=O | CN1C(C)(CO)CS1(=O)=O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CC1=C(Cl)C=C(NC=O)O1 | Cc1oc(NC=O)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 159.572 | 38.1417 | 1.80972 | 2 | 1 | 16 | 42.24 |
CC=CC1=C(Cl)C(C)=NO1 | CC=Cc1onc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 157.6 | 40.958 | 2.66952 | 2 | 0 | 18 | 26.03 |
NC1=CNC2=C(N)SC=C12 | Nc1c[nH]c2c(N)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 153.21 | 45.0005 | 1.3938 | 3 | 3 | 17 | 67.83 |
CC1=NS(=O)(=O)N=C1C=O | CC1=NS(=O)(=O)N=C1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)N=CC=N1 | 160.154 | 35.5278 | -0.6544 | 3 | 0 | 14 | 75.93 |
OC1=C(CNC=N)SC=N1 | N=CNCc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 39.4022 | 0.54537 | 4 | 3 | 17 | 69 |
CC1(CC1)OCS(N)(=O)=O | CC1(OCS(N)(=O)=O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.214 | 36.6982 | -0.1985 | 3 | 1 | 21 | 69.39 |
OC1=CSC2=C1CCNC2 | Oc1csc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CNCC2 | 155.222 | 41.3945 | 1.0994 | 3 | 2 | 19 | 32.26 |
NC1=C(NC(=O)S1)[N+]([O-])=O | Nc1sc(=O)[nH]c1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 161.142 | 36.0065 | -0.0732 | 5 | 2 | 13 | 102.02 |
N=CN1CC1C1=NSC=C1 | N=CN1CC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)ns1 | 153.21 | 40.3447 | 1.10687 | 3 | 1 | 17 | 39.75 |
O=S1(=O)C2COC1CNC2 | O=S1(=O)C2CNCC1OC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CNCC1OC2 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
CC(O)C1=NC=C(CN)S1 | CC(O)c1ncc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
O=S1(=O)COC1CC1CN1 | O=S1(=O)COC1CC1CN1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)COC1CC1CN1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
CC1CON(C1)S(C)(=O)=O | CC1CON(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CNOC1 | 165.214 | 36.6658 | -0.1707 | 3 | 0 | 21 | 46.61 |
CS(=O)(=O)NC(=N)C1CN1 | CS(=O)(=O)NC(=N)C1CN1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 163.202 | 37.4969 | -1.51533 | 4 | 3 | 19 | 91.96 |
C1CC1C1OC2=CSN=C12 | c1snc2c1OC2C1CC1 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1OC2C1CC1 | 153.206 | 38.207 | 1.9866 | 3 | 0 | 17 | 22.12 |
ON=CC1=CSC(=C1)C#N | N#Cc1cc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.178 | 38.4145 | 1.42788 | 4 | 1 | 14 | 56.38 |
CC1CCNNS(=O)(=O)C1 | CC1CCNNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCNN1 | 164.23 | 38.7062 | -0.5498 | 3 | 2 | 22 | 58.2 |
O=S1(=O)NC=NCC2NC12 | O=S1(=O)NC=NCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=NCC2NC21 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 80.47 |
C(NC1=NSN=C1)C1CC1 | c1nsnc1NCC1CC1 | false | C1CCC(CCC2CC2)C1 | c1nsnc1NCC1CC1 | 155.226 | 41.1227 | 1.36 | 4 | 1 | 19 | 37.81 |
ClC1=COC2=C1N=CNN2 | Clc1coc2c1N=CNN2 | false | CC1CCC2CCCCC12 | C1=Nc2ccoc2NN1 | 157.56 | 38.6284 | 1.5229 | 4 | 2 | 14 | 49.56 |
C1CON=C2SC=NN2C1 | C1=NN2CCCON=C2S1 | false | C1CCC2CCCC2CC1 | C1=NN2CCCON=C2S1 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
NCC1NC1C1=CSC=N1 | NCC1NC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 155.226 | 40.8331 | 0.1147 | 4 | 2 | 19 | 60.85 |
C1C2CNC3=C(SN=C3)N12 | c1nsc2c1NCC1CN21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1NCC1CN21 | 153.21 | 41.7377 | 0.7572 | 4 | 1 | 17 | 27.93 |
C=CC1=NC2=C(O1)SN=C2 | C=Cc1nc2cnsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cnsc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CNNC(=S)N1CC(C)C1 | CNNC(=S)N1CC(C)C1 | true | CCCC(C)C1CC(C)C1 | C1CNC1 | 159.258 | 45.5304 | -0.053 | 2 | 2 | 23 | 27.3 |
CC(=C)N1C(=O)SC=C1N | C=C(C)n1c(N)csc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]ccs1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
O=C1CNC2=C(C1)SN=N2 | O=C1CNc2nnsc2C1 | false | CC1CCC2CCCC2C1 | O=C1CNc2nnsc2C1 | 155.182 | 37.1097 | 0.0752 | 5 | 1 | 15 | 54.88 |
CC1=C(Cl)C=C2C(N)CN12 | Cc1c(Cl)cc2n1CC2N | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 156.616 | 41.1074 | 1.46332 | 2 | 1 | 19 | 30.95 |
NCC12NC1COS2(=O)=O | NCC12NC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2NC21 | 164.186 | 33.5809 | -2.0268 | 5 | 2 | 18 | 91.33 |
CC=CC1=C2CCC2=CS1 | CC=Cc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 150.246 | 46.435 | 2.8798 | 1 | 0 | 20 | 0 |
CC(=O)C1=CN=C(S1)C=O | CC(=O)c1cnc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
S=C1NCC2C3CC(C3)N12 | S=C1NCC2C3CC(C3)N12 | true | CC1CCC2C3CC(C3)C12 | S=C1NCC2C3CC(C3)N12 | 154.238 | 42.7397 | 0.3373 | 1 | 1 | 20 | 15.27 |
CN1SN=CC1=NCC=C | C=CCN=c1cnsn1C | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 155.226 | 41.712 | 0.5683 | 4 | 0 | 19 | 30.18 |
C=C1OC(CS1(=O)=O)C#N | C=C1OC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1OCCS1(=O)=O | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
CC1CCC2=C(O)SC=C12 | CC1CCc2c1csc2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCC2 | 154.234 | 42.7198 | 2.5034 | 2 | 1 | 20 | 20.23 |
O=S1(=O)CCC(CC#N)N1 | N#CCC1CCS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 35.5575 | -0.40822 | 3 | 1 | 18 | 69.96 |
CN1CS(=O)(=O)C2(C)CC12 | CN1CS(=O)(=O)C2(C)CC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)CNC2CC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
O=CC1=CC2=NN=CN2S1 | O=Cc1cc2nncn2s1 | false | CCC1CC2CCCC2C1 | c1cc2nncn2s1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CCC1=CN(C=C)C(=N)S1 | C=Cn1cc(CC)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.238 | 43.9287 | 1.69197 | 3 | 1 | 20 | 28.78 |
CC1(OC1C#C)S(O)(=O)=O | C#CC1OC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 162.166 | 33.6596 | -0.3776 | 3 | 1 | 16 | 66.9 |
CC(C)C(C)C1=NSN=N1 | CC(C)C(C)c1nnsn1 | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 157.242 | 40.957 | 1.6926 | 4 | 0 | 21 | 38.67 |
CCCC(=NN)S(O)(=O)=O | CCCC(=NN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.079 | -0.0535 | 4 | 2 | 20 | 92.75 | |
CCNC(=S)N1CC1CC | CCNC(=S)N1CC1CC | true | CCCC(C)C1CC1CC | C1CN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.04 |
CC1NC1C1=NSN=C1C | Cc1nsnc1C1NC1C | false | CC1CCCC1C1CC1C | c1nsnc1C1CN1 | 155.226 | 39.9847 | 0.87932 | 4 | 1 | 19 | 47.72 |
OCCS(=O)(=O)C#CCO | O=S(=O)(C#CCO)CCO | false | CCCCC(C)(C)CCC | 164.182 | 35.7344 | -1.6533 | 4 | 2 | 18 | 74.6 | |
O=CNNCC1=CSC=N1 | O=CNNCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 38.1534 | -0.1063 | 4 | 2 | 17 | 54.02 |
NC1=CC(Cl)=C(N)C=C1Cl | Nc1cc(Cl)c(N)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
CC1=C(OC(=O)S1)C1CN1 | Cc1sc(=O)oc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | O=c1oc(C2CN2)cs1 | 157.194 | 38.3357 | 0.65402 | 4 | 1 | 17 | 52.15 |
CC(=CS(N)(=O)=O)C1CO1 | CC(=CS(N)(=O)=O)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 72.69 |
CONC(=S)NC1CNC1 | CONC(=S)NC1CNC1 | true | CCCC(C)CC1CCC1 | C1CNC1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 45.32 |
CCOC1=C(Cl)C=C(N)O1 | CCOc1oc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 161.588 | 39.2994 | 1.9139 | 3 | 1 | 18 | 48.39 |
CC(=C)N(O)C(=S)NC=C | C=CNC(=S)N(O)C(=C)C | false | CCCC(C)C(C)C(C)C | 158.226 | 44.3702 | 1.2292 | 2 | 2 | 20 | 35.5 | |
NC(=S)NN=CC=CC=O | NC(=S)NN=CC=CC=O | true | CCCCCCCC(C)C | 157.198 | 43.6171 | -0.4395 | 3 | 2 | 17 | 67.48 | |
CNNC(=S)N(C=C)C=C | C=CN(C=C)C(=S)NNC | false | CCCC(C)C(CC)CC | 157.242 | 47.0264 | 0.5843 | 2 | 2 | 21 | 27.3 | |
OC(=O)C1=C(C=C)N=CS1 | C=Cc1ncsc1C(=O)O | false | CCC1CCCC1C(C)C | c1cscn1 | 155.178 | 39.1643 | 1.4843 | 3 | 1 | 15 | 50.19 |
CS(=O)(=O)CC#CCC#N | CS(=O)(=O)CC#CCC#N | true | CCCCCCC(C)(C)C | 157.194 | 37.7168 | -0.05192 | 3 | 0 | 17 | 57.93 | |
CNCC1CONC(=S)N1 | CNCC1CONC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCON1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 45.32 |
N=C1NC2CC(O1)S2(=O)=O | N=C1NC2CC(O1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | N=C1NC2CC(O1)S2(=O)=O | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 79.25 |
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