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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC(=C)S(=O)(=O)CO | C=C(CCC)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 164.226 | 40.0536 | 0.6648 | 3 | 1 | 22 | 54.37 | |
C=CCS(=O)(=O)C(=C)C=C | C=CCS(=O)(=O)C(=C)C=C | true | CCCC(C)(C)C(C)CC | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
NC1=C(SC(=O)N1)N1CC1 | Nc1[nH]c(=O)sc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(N2CC2)s1 | 157.198 | 41.5651 | -0.1614 | 4 | 2 | 17 | 61.89 |
CNC1=C(SN=C1)C(C)N | CNc1cnsc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.242 | 44.2631 | 1.2045 | 4 | 2 | 21 | 50.94 |
CC=NNCS(=O)(=O)CO | CC=NNCS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 166.202 | 38.1743 | -1.0962 | 5 | 2 | 20 | 78.76 | |
CC=C(C)N1SC=NC1=O | CC=C(C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
CCC1C(C)C(O)S1(=O)=O | CCC1C(C)C(O)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.1696 | 0.1479 | 3 | 1 | 22 | 54.37 |
CC#CC1=NC(=O)SN1N | CC#Cc1nc(=O)sn1N | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 155.182 | 39.0764 | -0.61 | 5 | 1 | 15 | 60.91 |
CC=NN(C)CS(O)(=O)=O | CC=NN(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.202 | 38.3446 | -0.2308 | 4 | 1 | 20 | 69.97 | |
CC1CCN1C1=NSC=N1 | CC1CCN1c1ncsn1 | false | CC1CCC1C1CCCC1 | c1nc(N2CCC2)ns1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
NC(=S)N1C=C(C=N1)C#N | N#Cc1cnn(C(N)=S)c1 | false | CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 152.182 | 39.1254 | -0.15352 | 4 | 1 | 14 | 67.63 |
OCC=CC1=NOC=C1Cl | OCC=Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.572 | 37.6328 | 1.3335 | 3 | 1 | 16 | 46.26 |
CC1=CNSC1=NCCN | Cc1c[nH]sc1=NCCN | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.242 | 42.8911 | 0.24402 | 3 | 2 | 21 | 54.17 |
CCC1=C(O)NC(C)=C1Cl | CCc1c(O)[nH]c(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.5825 | 2.24452 | 1 | 2 | 20 | 36.02 |
ClC1=CN(CC#C)OC1=O | C#CCn1cc(Cl)c(=O)o1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]o1 | 157.556 | 36.811 | 0.7279 | 3 | 0 | 14 | 35.14 |
O=S1(=O)NCCOC1C#C | C#CC1OCCNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)COCCN1 | 161.182 | 35.4955 | -1.1047 | 3 | 1 | 17 | 55.4 |
CC(=O)C1=CC(Cl)=CN=N1 | CC(=O)c1cc(Cl)cnn1 | false | CC1CCCC(C(C)C)C1 | c1ccnnc1 | 156.572 | 37.0465 | 1.3326 | 3 | 0 | 15 | 42.85 |
CC1=C(C)S(=O)(=O)C(=C)C1 | C=C1CC(C)=C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC=CS1(=O)=O | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CCC(N)C(C)S(N)(=O)=O | CCC(N)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.246 | 40.8356 | -0.5993 | 3 | 2 | 24 | 86.18 | |
CC(C)CC1=CSC(C)=C1 | Cc1cc(CC(C)C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.278 | 47.598 | 3.25502 | 1 | 0 | 24 | 0 |
CNCS(=O)(=O)NC(C)C | CNCS(=O)(=O)NC(C)C | true | CCCC(C)(C)CC(C)C | 166.246 | 41.1182 | -0.5089 | 3 | 2 | 24 | 58.2 | |
CCC1CN2C1CNC2=S | CCC1CN2C(=S)NCC12 | false | CCC1CC2C(C)CCC12 | S=C1NCC2CCN12 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CN(C)C1=CN=NC=C1Cl | CN(C)c1cnncc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 157.604 | 41.369 | 1.196 | 3 | 0 | 18 | 29.02 |
CC1=CSC(=C1)C(=O)C=O | Cc1csc(C(=O)C=O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.19 | 39.4505 | 1.43812 | 3 | 0 | 16 | 34.14 |
CNC(=O)C1=CSC=C1C | CNC(=O)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 42.4462 | 1.41612 | 2 | 1 | 19 | 29.1 |
OC1CC11CS(=O)(=O)CN1 | O=S1(=O)CNC2(CC2O)C1 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CNC2(CC2)C1 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CC(=C)C(O)C1=CSN=C1 | C=C(C)C(O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.8878 | 1.7526 | 3 | 1 | 19 | 33.12 |
CCONS(=O)(=O)CNC | CCONS(=O)(=O)CNC | true | CCCCC(C)(C)CCC | 168.218 | 37.6082 | -0.9658 | 4 | 2 | 22 | 67.43 | |
C=CCNCC1=CSN=C1 | C=CCNCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 44.0177 | 1.4187 | 3 | 1 | 20 | 24.92 |
CCC1(C)CNS(=O)(=O)N1 | CCC1(C)CNS(=O)(=O)N1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCN1 | 164.23 | 38.7542 | -0.4073 | 2 | 2 | 22 | 58.2 |
NCC(=C)C1=NSNC1=O | C=C(CN)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 157.198 | 40.8231 | -0.1967 | 4 | 2 | 17 | 71.77 |
OCC=CCC1=NSN=N1 | OCC=CCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.198 | 37.6338 | 0.0241 | 5 | 1 | 17 | 58.9 |
CNCC1(C)CNC(=S)N1 | CNCC1(C)CNC(=S)N1 | true | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 159.258 | 46.0681 | -0.5578 | 2 | 3 | 23 | 36.09 |
O=C1NC2=C(S1)N1CC1C2 | O=c1[nH]c2c(s1)N1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)N1CC1C2 | 154.194 | 39.7777 | 0.1811 | 3 | 1 | 16 | 35.87 |
CC1=NC(CCC=O)=NS1 | Cc1nc(CCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 156.21 | 39.031 | 0.97802 | 4 | 0 | 18 | 42.85 |
CC1=C(SN=C1)C(=C)C=O | C=C(C=O)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
CC12CC1NC1=CSN=C21 | CC12CC1Nc1csnc12 | false | CC12CC1CC1CCCC12 | c1snc2c1NC1CC21 | 152.222 | 41.4937 | 1.5986 | 3 | 1 | 18 | 24.92 |
O=S1(=O)NOCCC1C#C | C#CC1CCONS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCON1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
CC1CC(C)(O)S(=O)(=O)O1 | CC1CC(C)(O)S(=O)(=O)O1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 166.198 | 34.7076 | -0.1665 | 4 | 1 | 20 | 63.6 |
CC#CCOC1=NC=NS1 | CC#CCOc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.854 | 0.9402 | 4 | 0 | 16 | 35.01 |
NC=C(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=O)=CN | false | CCC(CC)C(C)(C)CC | 161.182 | 37.4512 | -0.4563 | 4 | 1 | 17 | 77.23 | |
CNC1=C(Cl)C=CC(=O)N1 | CNc1[nH]c(=O)ccc1Cl | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 158.588 | 41.6194 | 1.07 | 2 | 2 | 17 | 44.89 |
CC(=O)C1=CC(C=C)=CS1 | C=Cc1csc(C(C)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CN1C(=O)CC=CS1(=O)=O | CN1C(=O)CC=CS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CC=CS(=O)(=O)N1 | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
COS(=O)(=O)C1(C)NC1C | COS(=O)(=O)C1(C)NC1C | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 65.31 |
CN(C=C)S(=O)(=O)C(N)=O | C=CN(C)S(=O)(=O)C(N)=O | false | CCC(C)C(C)(C)C(C)C | 164.186 | 36.4632 | -0.5298 | 3 | 1 | 18 | 80.47 | |
CC1C(O)C1C1=CN=NS1 | CC1C(O)C1c1cnns1 | false | CC1C(C)C1C1CCCC1 | c1nnsc1C1CC1 | 156.21 | 37.8208 | 0.6323 | 4 | 1 | 18 | 46.01 |
NC12CC1NC(=S)N(O)C2 | NC12CC1NC(=S)N(O)C2 | true | CC1CC2CC2(C)CC1C | S=C1NCC2CC2N1 | 159.214 | 39.5496 | -0.9645 | 3 | 3 | 19 | 61.52 |
C=NOCC1=CNC(=N)S1 | C=NOCc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.8624 | 0.68787 | 4 | 2 | 17 | 61.23 |
NC(=N)C1=CC=CS1(=O)=O | N=C(N)C1=CC=CS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)C=CC=C1 | 158.182 | 38.0569 | -0.25163 | 3 | 2 | 16 | 84.01 |
O=CNN1CCCS1(=O)=O | O=CNN1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CC1C(C1(C)O)S(N)(=O)=O | CC1C(S(N)(=O)=O)C1(C)O | false | CC1C(C(C)(C)C)C1(C)C | C1CC1 | 165.214 | 36.683 | -0.9558 | 3 | 2 | 21 | 80.39 |
CN(C)C(=S)N(C)CC#N | CN(C)C(=S)N(C)CC#N | true | CCCC(C)C(C)C(C)C | 157.242 | 44.528 | 0.28828 | 2 | 0 | 21 | 30.27 | |
CC1=C(Cl)C(Cl)=C(N)N1N | Cc1c(Cl)c(Cl)c(N)n1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 180.038 | 43.7518 | 1.39932 | 3 | 2 | 17 | 56.97 |
ClC1=CNN=C1CCC=O | O=CCCc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 158.588 | 37.9827 | 1.1946 | 2 | 1 | 17 | 45.75 |
CNC(=N)CS(=O)(=O)OC | CNC(=N)CS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 166.202 | 37.5822 | -0.84073 | 4 | 2 | 20 | 79.25 | |
CC1=C(Cl)C(N)=C(N1)C#N | Cc1[nH]c(C#N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.588 | 39.6671 | 1.4304 | 2 | 2 | 16 | 65.6 |
CC(=NO)C1=CN=C(C)S1 | CC(=NO)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 40.8485 | 1.64972 | 4 | 1 | 18 | 45.48 |
OC1=CC(OCC#C)=CS1 | C#CCOc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.19 | 40.3118 | 1.4657 | 3 | 1 | 16 | 29.46 |
CC1CC=CC1NC(N)=S | CC1CC=CC1NC(N)=S | true | CC(C)CC1CCCC1C | C1=CCCC1 | 156.254 | 46.6301 | 0.7842 | 1 | 2 | 22 | 38.05 |
CC1=C(N)SC=C1C=NO | Cc1c(C=NO)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.21 | 42.8489 | 1.44682 | 4 | 2 | 18 | 58.61 |
CC(N)C1=CC(O)=C(C)S1 | Cc1sc(C(C)N)cc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 43.3232 | 1.78182 | 3 | 2 | 21 | 46.25 |
CCN(C)C(=S)N(C)OC | CCN(C)C(=S)N(C)OC | true | CCC(C)C(C)C(C)CC | 162.258 | 45.674 | 0.7162 | 2 | 0 | 24 | 15.71 | |
CC(C(O)=O)C1=NSC=C1 | CC(C(=O)O)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.194 | 38.1648 | 1.3312 | 3 | 1 | 17 | 50.19 |
CC(C#C)C1CN1C(N)=S | C#CC(C)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 154.238 | 45.2764 | 0.1835 | 1 | 1 | 20 | 29.03 |
NC1CN(C1)C1=CN=CS1 | NC1CN(c2cncs2)C1 | false | CC1CC(C2CCCC2)C1 | c1ncc(N2CCC2)s1 | 155.226 | 42.3024 | 0.2904 | 4 | 1 | 19 | 42.15 |
CCOC1=CC(C=O)=CS1 | CCOc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.8755 | 1.9593 | 3 | 0 | 18 | 26.3 |
NC1=CSC(=N)N1C1CC1 | N=c1scc(N)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | N=c1sccn1C1CC1 | 155.226 | 40.8471 | 0.94617 | 4 | 2 | 19 | 54.8 |
NC=C(C#N)C1=CC=NS1 | N#CC(=CN)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.194 | 39.8914 | 0.96628 | 4 | 1 | 15 | 62.7 |
CS(=O)(=O)OC1=CNC=C1 | CS(=O)(=O)Oc1cc[nH]c1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 161.182 | 36.2645 | 0.3531 | 3 | 1 | 17 | 59.16 |
CC1=C(NCC#N)N=CS1 | Cc1scnc1NCC#N | false | CCCCC1CCCC1C | c1cscn1 | 153.21 | 40.9537 | 1.387 | 4 | 1 | 17 | 48.71 |
CC1=CS(=O)(=O)C2(CO2)C1 | CC1=CS(=O)(=O)C2(CO2)C1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)C=CCC12CO2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 46.67 |
NC1=C2C(=C)C=NC2=NS1 | C=C1C=Nc2nsc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2nscc21 | 151.194 | 43.7124 | 1.4544 | 4 | 1 | 15 | 51.27 |
CC(C(=C)C#C)S(N)(=O)=O | C#CC(=C)C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.21 | 40.5422 | -0.1472 | 2 | 1 | 19 | 60.16 | |
O=C1SN2NC3CC3C2=N1 | O=c1nc2n(s1)NC1CC21 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)NC1CC21 | 155.182 | 36.8807 | -0.2822 | 5 | 1 | 15 | 46.92 |
NC1=NSC(=C1)C1CC1O | Nc1cc(C2CC2O)sn1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)sn1 | 156.21 | 39.8912 | 0.5735 | 4 | 2 | 18 | 59.14 |
NCC1CC2=C(N1)C=NS2 | NCC1Cc2sncc2N1 | false | CCC1CC2CCCC2C1 | c1nsc2c1NCC2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
CN1C=NCS(=O)(=O)N1C | CN1C=NCS(=O)(=O)N1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CN=CNN1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
CON=CC1=NC=C(N)S1 | CON=Cc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 41.1294 | 0.7056 | 5 | 1 | 17 | 60.5 |
CC1(C)C2CC2CS1(=O)=O | CC1(C)C2CC2CS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CC2C1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CCC1NS(=O)(=O)C1C=O | CCC1NS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CN1N=C(N)C(Cl)=C1C#C | C#Cc1c(Cl)c(N)nn1C | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 155.588 | 40.5654 | 0.637 | 3 | 1 | 16 | 43.84 |
CON=C1SC=C(S1)C#C | C#Cc1csc(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 171.246 | 42.703 | 1.253 | 4 | 0 | 15 | 21.59 |
NC(=S)N1CC1C(O)C=C | C=CC(O)C1CN1C(N)=S | false | CCC(C)C1CC1C(C)C | C1CN1 | 158.226 | 43.4832 | -0.5389 | 2 | 2 | 20 | 49.26 |
NCC1=C(N)SC(=C1)C#C | C#Cc1cc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.222 | 44.5578 | 0.7703 | 3 | 2 | 18 | 52.04 |
ON1C=CC(Cl)=C1NC=N | N=CNc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.576 | 39.0329 | 1.39777 | 3 | 3 | 16 | 61.04 |
CC(C=NO)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C=NO | false | CCCC(C)C(C)(C)CC | 161.182 | 37.4933 | -0.1596 | 4 | 1 | 17 | 66.73 | |
OCS(=O)(=O)C1=CCNC1 | O=S(=O)(CO)C1=CCNC1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 163.198 | 36.9583 | -1.1619 | 4 | 2 | 19 | 66.4 |
CN1N=CC(O)CNC1=S | CN1N=CC(O)CNC1=S | true | CC1CCC(C)C(C)CC1 | S=C1NCCC=NN1 | 159.214 | 42.8625 | -0.847 | 3 | 2 | 19 | 47.86 |
C1C2CC3=NSN=C3C1N2 | C1c2nsnc2C2CC1N2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nsnc2C2CC1N2 | 153.21 | 37.8947 | 0.4972 | 4 | 1 | 17 | 37.81 |
CN(CCC(C)=C)C(N)=S | C=C(C)CCN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
OC1=CC=C(Cl)C(=C1)C#C | C#Cc1cc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 152.58 | 41.0518 | 2.0269 | 1 | 1 | 15 | 20.23 |
CC1CC2CC2NS1(=O)=O | CC1CC2CC2NS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CCC2CC2N1 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
C=CC(=C)CC1=CN=NS1 | C=CC(=C)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
C1CNC2=CNSC2=NC1 | C1=C2NCCCN=C2SN1 | false | C1CCC2CCCC2CC1 | C1=C2NCCCN=C2SN1 | 155.226 | 43.7314 | 0.471 | 4 | 2 | 19 | 36.42 |
O=S1(=O)COC11CCOC1 | O=S1(=O)COC12CCOC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12CCOC2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 52.6 |
CC(C)(O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)(C)O | false | CCCC(C)(C)C(C)(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
COC1=C(CN)N=C(N)S1 | COc1sc(N)nc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
O=CCC1=CC(=NS1)C#N | N#Cc1cc(CC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 152.178 | 36.597 | 0.75618 | 4 | 0 | 14 | 53.75 |
ClC1=CN2C=CCOC2=C1 | Clc1cc2n(c1)C=CCO2 | false | CC1CC2CCCCC2C1 | C1=Cn2cccc2OC1 | 155.584 | 40.267 | 2.0046 | 2 | 0 | 16 | 14.16 |
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