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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1C=C(Cl)C(NC)=C1 | CCn1cc(Cl)c(NC)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 158.632 | 44.6627 | 2.2031 | 2 | 1 | 21 | 16.96 |
NN=CC1C=COS1(=O)=O | NN=CC1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CO1 | 162.17 | 35.6122 | -0.8268 | 5 | 1 | 16 | 81.75 |
CC1=CC2=C(C1)C(O)=CS2 | CC1=Cc2scc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2sccc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
COC1C2CS(=O)(=O)NC12 | COC1C2CS(=O)(=O)NC21 | false | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 163.198 | 34.9975 | -1.0672 | 3 | 1 | 19 | 55.4 |
C=C1CN=C2SNC=C2O1 | C=C1CN=C2SNC=C2O1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2SNC=C2O1 | 154.194 | 41.3367 | 1.0216 | 4 | 1 | 16 | 33.62 |
CC(C)C1=CC(NN)=NS1 | CC(C)c1cc(NN)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.242 | 44.0131 | 1.5521 | 4 | 2 | 21 | 50.94 |
CN1C=CC2=C1SC(O)=C2 | Cn1ccc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 153.206 | 42.4608 | 1.9454 | 3 | 1 | 17 | 25.16 |
CC1=CC(CCC=O)=NS1 | Cc1cc(CCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 41.236 | 1.58302 | 3 | 0 | 19 | 29.96 |
CNC(C=O)C1=CSN=C1 | CNC(C=O)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 156.21 | 39.9787 | 0.6025 | 4 | 1 | 18 | 41.99 |
C=C1COCC2=C1SN=C2 | C=C1COCc2cnsc21 | false | CC1CCCC2CCCC12 | C=C1COCc2cnsc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CCC1NC2=C1NSC2=N | CCC1Nc2c1[nH]sc2=N | false | CCC1CC2C(C)CCC12 | N=c1s[nH]c2c1NC2 | 155.226 | 41.1791 | 1.43227 | 3 | 3 | 19 | 51.67 |
CC1=C(SC=N1)C#CC=O | Cc1ncsc1C#CC=O | false | CCCCC1CCCC1C | c1cscn1 | 151.19 | 39.793 | 1.00192 | 3 | 0 | 15 | 29.96 |
CNC(=S)NC(=O)C1CC1 | CNC(=S)NC(=O)C1CC1 | true | CCC(C)CC(C)C1CC1 | C1CC1 | 158.226 | 42.5244 | 0.0169 | 2 | 2 | 20 | 41.13 |
CNC(=S)N(C)N=CC#N | CNC(=S)N(C)N=CC#N | true | CCCCC(C)C(C)CC | 156.214 | 43.5257 | -0.06812 | 3 | 1 | 18 | 51.42 | |
CNC(=S)N1CC2CC2N1 | CNC(=S)N1CC2CC2N1 | true | CCC(C)C1CC2CC2C1 | C1NNC2CC12 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC1=NC(=CS1)C(=N)NO | Cc1nc(C(=N)NO)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 38.6019 | 0.75569 | 4 | 3 | 17 | 69 |
CC1=C(CC#N)C(N)=NS1 | Cc1snc(N)c1CC#N | false | CCCC1C(C)CCC1C | c1cnsc1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
CON1C(=C)CN(N)C1=S | C=C1CN(N)C(=S)N1OC | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.4794 | -0.1623 | 3 | 1 | 19 | 41.73 |
CC1NCC2C1NS2(=O)=O | CC1NCC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CNCC21 | 162.214 | 37.0962 | -1.3517 | 3 | 2 | 20 | 58.2 |
OC1CCC1CS(O)(=O)=O | O=S(=O)(O)CC1CCC1O | false | CC1CCC1CC(C)(C)C | C1CCC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
CCOC=CC1=NSN=C1 | CCOC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CC(O)=C1OC=CS1(=O)=O | CC(O)=C1OC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1OC=CS1(=O)=O | 162.166 | 34.4736 | 0.6496 | 4 | 1 | 16 | 63.6 |
NC1=NCCC1S(N)(=O)=O | NC1=NCCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NCCC1 | 163.202 | 38.0016 | -1.5956 | 4 | 2 | 19 | 98.54 |
NN=COCC1=CN=CS1 | NN=COCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 39.5824 | 0.5617 | 5 | 1 | 17 | 60.5 |
CCC1(N)CC2=CSN=C12 | CCC1(N)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 154.238 | 41.9744 | 1.2632 | 3 | 1 | 20 | 38.91 |
CCC1=C(N=C(C)S1)C#N | CCc1sc(C)nc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 40.944 | 1.8856 | 3 | 0 | 18 | 36.68 |
NC1CC1C1=CC(O)=CS1 | NC1CC1c1cc(O)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 155.222 | 41.3172 | 1.2683 | 3 | 2 | 19 | 46.25 |
CNC1=CC(NC)=C(N)S1 | CNc1cc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 47.8248 | 1.4137 | 4 | 3 | 21 | 50.08 |
CN1C(N)=CC=C(Cl)C1=N | Cn1c(N)ccc(Cl)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.6901 | 0.74017 | 3 | 2 | 18 | 54.8 |
CNC(C)CCNC(N)=S | CNC(C)CCNC(N)=S | true | CCC(C)CCCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CON1SC(=NC1=N)C#C | C#Cc1nc(=N)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 155.182 | 36.3977 | -0.53623 | 5 | 1 | 15 | 50.9 |
CC1NC2=C(C=CS2)C1=C | C=C1c2ccsc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2sccc21 | 151.234 | 46.4377 | 2.5753 | 2 | 1 | 19 | 12.03 |
O=CC1CCC2=CSC=C12 | O=CC1CCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCC2 | 152.218 | 41.445 | 1.9768 | 2 | 0 | 18 | 17.07 |
NS(=O)(=O)C(=O)C=CC#C | C#CC=CC(=O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CNN1C(N)=CC(Cl)=C1C | CNn1c(N)cc(Cl)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
CC=CCN(C)S(C)(=O)=O | CC=CCN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.242 | 42.2878 | 0.4539 | 2 | 0 | 23 | 37.38 | |
C#CC1=NC2=C(ON=N2)S1 | C#Cc1nc2nnoc2s1 | false | CCC1CC2CCCC2C1 | c1nc2nnoc2s1 | 151.15 | 35.411 | 0.6606 | 5 | 0 | 11 | 51.81 |
CCC1=C(O)SC(C)=C1Cl | CCc1c(O)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 176.668 | 45.1088 | 2.97792 | 2 | 1 | 19 | 20.23 |
CC1(OS(=O)(=O)C1N)C=C | C=CC1(C)OS(=O)(=O)C1N | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCO1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
COC1=COC(C=C)=C1Cl | C=Cc1occ(OC)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 158.584 | 40.361 | 2.5846 | 2 | 0 | 17 | 22.37 |
CN1SC=C(C2CN2)C1=N | Cn1scc(C2CN2)c1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]scc1C1CN1 | 155.226 | 39.8884 | 0.21037 | 4 | 2 | 19 | 50.72 |
CC(C)C(C)(N)S(O)(=O)=O | CC(C)C(C)(N)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 167.23 | 38.979 | 0.2051 | 3 | 2 | 23 | 80.39 | |
CCNC1=C(SC=N1)C=O | CCNc1ncsc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
OC1=C(NCC#N)C=CS1 | N#CCNc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.194 | 40.0865 | 1.38918 | 4 | 2 | 16 | 56.05 |
CC(C=C)C1=CC(Cl)=CO1 | C=CC(C)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 156.612 | 42.33 | 3.2225 | 1 | 0 | 19 | 13.14 |
C1ON=C2C=NSN2C=C1 | C1=CN2SN=CC2=NOC1 | false | C1CCC2CCCC2CC1 | C1=CN2SN=CC2=NOC1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CC(=O)C(=O)C1=CC=NS1 | CC(=O)C(=O)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.1255 | 0.9148 | 4 | 0 | 15 | 47.03 |
NC12CC1NC(=S)NC2=O | NC12CC1NC(=S)NC2=O | true | CC1CC(C)C2(C)CC2C1 | O=C1NC(=S)NC2CC12 | 157.198 | 39.1998 | -1.5395 | 3 | 3 | 17 | 67.15 |
CC1=C(Cl)C2=NC=NN2O1 | Cc1on2ncnc2c1Cl | false | CC1CC2CCCC2C1C | c1nc2ccon2n1 | 157.56 | 35 | 1.28412 | 4 | 0 | 14 | 43.33 |
ClC1=CC=NC=C1CC=C | C=CCc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 153.612 | 43.148 | 2.4635 | 1 | 0 | 18 | 12.89 |
CC1=CC2=NSN=C2CO1 | CC1=Cc2nsnc2CO1 | false | CC1CCC2CCCC2C1 | C1=Cc2nsnc2CO1 | 154.194 | 38.349 | 1.4291 | 4 | 0 | 16 | 35.01 |
C=CN1SN=C2CON=C12 | C=CN1SN=C2CON=C21 | false | CCC1CCC2CCCC12 | C1ON=C2NSN=C12 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CC=CCN1N=CSC1=N | CC=CCn1ncsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CC1CC2CN2C(=S)N1C | CC1CC2CN2C(=S)N1C | true | CC1CC2CC2C(C)C1C | S=C1NCCC2CN12 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.25 |
CN1C(=C)C=CNS1(=O)=O | C=C1C=CNS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1C=CNS(=O)(=O)N1 | 160.198 | 38.0985 | -0.2064 | 2 | 1 | 18 | 49.41 |
O=CC1=CCNS(=O)(=O)N1 | O=CC1=CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
CC=COCCS(C)(=O)=O | CC=COCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
CN=C1NSC(=N1)C(C)=O | CN=c1nc(C(C)=O)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1ncs[nH]1 | 157.198 | 37.9562 | 0.2043 | 4 | 1 | 17 | 58.11 |
CC(=N)NC1=C(N)SC=C1 | CC(=N)Nc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.226 | 45.7548 | 1.73937 | 3 | 3 | 19 | 61.9 |
CN1C(=S)N2CC2(C)C1=N | CN1C(=N)C2(C)CN2C1=S | false | CC1C(C)C2CC2(C)C1C | N=C1NC(=S)N2CC12 | 155.226 | 43.1987 | 0.26827 | 2 | 1 | 19 | 30.1 |
CC(=C)C1=C(N)C(N)=NS1 | C=C(C)c1snc(N)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 155.226 | 45.6468 | 1.3406 | 4 | 2 | 19 | 64.93 |
O=C1SN2C=CC=CC2=N1 | O=c1nc2ccccn2s1 | false | CC1CC2CCCCC2C1 | O=c1nc2ccccn2s1 | 152.178 | 39.339 | 0.756 | 4 | 0 | 14 | 34.37 |
CCCN1SC(C)=CC1=O | CCCn1sc(C)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 157.238 | 43.607 | 1.62822 | 3 | 0 | 21 | 22 |
C=C1C=C(NS1(=O)=O)C#C | C#CC1=CC(=C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 155.178 | 38.1115 | -0.0498 | 2 | 1 | 15 | 46.17 |
O=C1SN(C=CC#N)C=C1 | N#CC=Cn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 152.178 | 39.522 | 0.90408 | 4 | 0 | 14 | 45.79 |
C(N=C1NC=CS1)C1CC1 | c1csc(=NCC2CC2)[nH]1 | false | C1CCC(CCC2CC2)C1 | c1csc(=NCC2CC2)[nH]1 | 154.238 | 41.8237 | 1.3869 | 2 | 1 | 20 | 28.15 |
O=S1(=O)NCC2CC(C2)O1 | O=S1(=O)NCC2CC(C2)O1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)NCC2CC(C2)O1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
O=C1CC(=O)C2=C1SN=C2 | O=C1CC(=O)c2sncc21 | false | CC1CC(C)C2CCCC12 | O=C1CC(=O)c2sncc21 | 153.162 | 35.392 | 0.9122 | 4 | 0 | 13 | 47.03 |
NCC1=CC(N)=C(CO)S1 | NCc1cc(N)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 42.5456 | 0.2813 | 4 | 3 | 20 | 72.27 |
ClC1=CN=C2OCC2=C1Cl | Clc1cnc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CO2 | 176.002 | 38.589 | 2.2808 | 2 | 0 | 13 | 22.12 |
CC(N)C1=CSC(N)=C1N | CC(N)c1csc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.242 | 45.7462 | 0.9322 | 4 | 3 | 21 | 78.06 |
CC1=CNNC(=S)NC1=O | CC1=CNNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1C=CNNC(=S)N1 | 157.198 | 40.7691 | -0.6009 | 3 | 3 | 17 | 53.16 |
CC=C(C)C1=CSC(O)=C1 | CC=C(C)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
CC1(C)CCC(=O)S1(=O)=O | CC1(C)CCC(=O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1CCCS1(=O)=O | 162.21 | 37.2398 | 0.5002 | 3 | 0 | 20 | 51.21 |
CS(=O)(=O)C1(CC1)OC=O | CS(=O)(=O)C1(OC=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CC1C(O)S(=O)(=O)C1(C)O | CC1C(O)S(=O)(=O)C1(C)O | true | CC1C(C)C(C)(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 34.7144 | -0.9222 | 4 | 2 | 20 | 74.6 |
CC=CN(N=C)C(=S)NO | C=NN(C=CC)C(=S)NO | false | CCCC(CC)C(C)CC | 159.214 | 43.7222 | 0.7013 | 3 | 2 | 19 | 47.86 | |
CC1=NSC2=C1C(N)CC2 | Cc1nsc2c1C(N)CC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCC2 | 154.238 | 42.1004 | 1.39752 | 3 | 1 | 20 | 38.91 |
CN1C2CCC1(C)S2(=O)=O | CN1C2CCC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1N2 | 161.226 | 38.1098 | 0.1827 | 3 | 0 | 21 | 37.38 |
CCC(O)C1=NC=C(N)S1 | CCC(O)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 41.7772 | 1.1687 | 4 | 2 | 20 | 59.14 |
OC1=C(SC=C1)C=CC=C | C=CC=Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.218 | 45.2148 | 2.6529 | 2 | 1 | 18 | 20.23 |
CCC(=N)N(O)S(C)(=O)=O | CCC(=N)N(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.487 | 0.02447 | 4 | 2 | 20 | 81.46 | |
NCC(=C)N1SC=CC1=O | C=C(CN)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 156.21 | 42.9634 | 0.3392 | 4 | 1 | 18 | 48.02 |
COCC1=C(Cl)C(N)=CS1 | COCc1scc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 44.4544 | 2.1301 | 3 | 1 | 18 | 35.25 |
CN1SC(=O)C(C#C)=C1O | C#Cc1c(O)n(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 155.178 | 39.1598 | 0.1337 | 4 | 1 | 15 | 42.23 |
CCCC1=CC(=N)N(N)S1 | CCCc1cc(=N)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 157.242 | 42.3091 | 0.69537 | 4 | 2 | 21 | 54.8 |
OC1=C2C(NC2=CS1)C=C | C=CC1Nc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 153.206 | 42.5445 | 2.1063 | 3 | 2 | 17 | 32.26 |
O=CC1=NNC2=NSC=C12 | O=Cc1n[nH]c2nscc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 153.166 | 37.1532 | 0.8319 | 4 | 1 | 13 | 58.64 |
OCC1=C(CC=O)SC=C1 | O=CCc1sccc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.0098 | 0.9818 | 3 | 1 | 18 | 37.3 |
CCCC1=C2NCC2=CS1 | CCCc1scc2c1NC2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 153.25 | 45.6407 | 2.6261 | 2 | 1 | 21 | 12.03 |
CNCC=CS(=O)(=O)C=O | CNCC=CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 163.198 | 38.737 | -0.6755 | 4 | 1 | 19 | 63.24 | |
CN1CCNS(=O)(=O)C=C1 | CN1C=CS(=O)(=O)NCC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNCCN1 | 162.214 | 38.6925 | -0.6776 | 3 | 1 | 20 | 49.41 |
CON1C(C)CNS1(=O)=O | CON1C(C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)NCCN1 | 166.202 | 35.2325 | -0.9137 | 3 | 1 | 20 | 58.64 |
OC1CC2CNC(=S)NC12 | OC1CC2CNC(=S)NC12 | true | CC1CCC2CC(C)C2C1 | S=C1NCC2CCC2N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
NC1=NN(C2CC2)C(=O)S1 | Nc1nn(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1scnn1C1CC1 | 157.198 | 39.0574 | 0.2219 | 5 | 1 | 17 | 60.91 |
COS(=O)(=O)C(C)CCN | COS(=O)(=O)C(C)CCN | true | CCCC(C)C(C)(C)CC | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 | |
C=C1CCNNC(=S)NC1 | C=C1CCNNC(=S)NC1 | true | CC1CCCCC(C)CC1 | C=C1CCNNC(=S)NC1 | 157.242 | 45.4961 | -0.085 | 2 | 3 | 21 | 36.09 |
CC1=C(O)N=CC(O)=C1Cl | Cc1c(O)ncc(O)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 159.572 | 37.3136 | 1.45462 | 3 | 2 | 16 | 53.35 |
CC1=CCC=C1S(C)(=O)=O | CC1=CCC=C1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC(C)=CC1=NSC=C1C | CC(C)=Cc1nscc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
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