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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCS(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CN1CC(N)C2=C1N=CS2 | CN1CC(N)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1nc2c(s1)CCN2 | 155.226 | 42.3124 | 0.5927 | 4 | 1 | 19 | 42.15 |
CCCS(=O)(=O)NN=CC | CC=NNS(=O)(=O)CCC | false | CCCCC(C)(C)CCC | 164.23 | 41.3795 | 0.3215 | 3 | 1 | 22 | 58.53 | |
CC1=NSC2=C1NC(=N)O2 | Cc1nsc2oc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cnsc2o1 | 155.182 | 36.8284 | 1.00529 | 4 | 2 | 15 | 65.67 |
NCCOC1=C(N)C=CS1 | NCCOc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 43.2808 | 0.6678 | 4 | 2 | 20 | 61.27 |
CCC1=NC(CC)=C(O)S1 | CCc1nc(CC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.238 | 42.5348 | 1.9735 | 3 | 1 | 21 | 33.12 |
CNC(=S)N(N)CC#CC | CC#CCN(N)C(=S)NC | false | CCCCC(C)C(C)CC | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
CC1=C(Cl)C(=CN1)C(N)=N | Cc1[nH]cc(C(=N)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 41.5558 | 1.26059 | 1 | 3 | 18 | 65.66 |
C=CC1=CC=C2C=CSN12 | C=Cc1ccc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 149.218 | 45.365 | 2.6438 | 2 | 0 | 17 | 4.41 |
CCN=C1NN=C(OC)S1 | CCN=c1[nH]nc(OC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 159.214 | 39.1207 | 0.4004 | 4 | 1 | 19 | 50.27 |
CC1NCCC1S(N)(=O)=O | CC1NCCC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1CCNC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CNC1=CSC(OC)=C1C | CNc1csc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 45.1547 | 2.10682 | 3 | 1 | 21 | 21.26 |
CC(C(N)C=C)S(N)(=O)=O | C=CC(N)C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.7416 | -0.8233 | 3 | 2 | 22 | 86.18 | |
CCC(=O)CNC(=S)NC | CCC(=O)CNC(=S)NC | true | CCC(C)CCC(C)CC | 160.242 | 44.9584 | 0.0594 | 2 | 2 | 22 | 41.13 | |
CC1=NC=C(OCC=C)S1 | C=CCOc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.543 | 2.01632 | 3 | 0 | 19 | 22.12 |
ON=C(C#N)C1=CC=CS1 | N#CC(=NO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.178 | 38.2555 | 1.44998 | 4 | 1 | 14 | 56.38 |
OCC1=CC2=C(NCC2)S1 | OCc1cc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 155.222 | 42.4355 | 1.2084 | 3 | 2 | 19 | 32.26 |
CN=C1NC(N)=CS1(=O)=O | CN=C1NC(N)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1NC=CS1(=O)=O | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
C=C1C(=O)NC2=C1SC=C2 | C=C1C(=O)Nc2ccsc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2ccsc21 | 151.19 | 41.9827 | 1.7134 | 2 | 1 | 15 | 29.1 |
ClC1=CN=CC(Cl)=C1C=C | C=Cc1c(Cl)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 174.03 | 44.348 | 3.0314 | 1 | 0 | 15 | 12.89 |
NCC1=CSC(=C1)C1CN1 | NCc1csc(C2CN2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 47.96 |
CC1CNC(=S)NC=NO1 | CC1CNC(=S)NC=NO1 | true | CC1CCCCC(C)CC1 | S=C1NC=NOCCN1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
CC(CC(N)=N)S(N)(=O)=O | CC(CC(=N)N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.218 | 39.1003 | -1.01053 | 3 | 3 | 21 | 110.03 | |
CN=C1SN2CC(=O)C2=N1 | CN=c1nc2n(s1)CC2=O | false | CCC1CC2CC(C)C2C1 | N=c1nc2n(s1)CC2=O | 155.182 | 35.9215 | -0.3286 | 5 | 0 | 15 | 47.25 |
C=C1CCCC2=C1SN=N2 | C=C1CCCc2nnsc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2nnsc21 | 152.222 | 41.881 | 1.8876 | 3 | 0 | 18 | 25.78 |
NCC1=CC2=C(C1)C=CS2 | NCC1=Cc2sccc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
CC1(CN1NC(N)=S)C#C | C#CC1(C)CN1NC(N)=S | false | CCC1(C)CC1CC(C)C | C1CN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.06 |
CC12CC(N)(C1)S(=O)(=O)O2 | CC12CC(N)(C1)S(=O)(=O)O2 | true | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)OC2CC1C2 | 163.198 | 34.5622 | -0.4461 | 4 | 1 | 19 | 69.39 |
ClC1=CC=NC(C#N)=C1Cl | N#Cc1nccc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 173.002 | 38.972 | 2.26008 | 2 | 0 | 12 | 36.68 |
C=CCCN1SN=CC1=N | C=CCCn1sncc1=N | false | CCCCC1CCCC1C | N=c1cns[nH]1 | 155.226 | 40.7727 | 1.00017 | 4 | 1 | 19 | 41.67 |
CC1=CC(N2CC2)=C(C)S1 | Cc1cc(N2CC2)c(C)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(N2CC2)cs1 | 153.25 | 46.006 | 2.18494 | 2 | 0 | 21 | 3.01 |
CNC(C#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C#N)NC | false | CCC(CC)C(C)(C)CC | 160.198 | 37.5775 | -0.38622 | 4 | 1 | 18 | 69.96 | |
C#CCC1CC2=CSC=C12 | C#CCC1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CC2 | 148.23 | 44.214 | 2.4111 | 1 | 0 | 18 | 0 |
O=S1(=O)COC11COC=C1 | O=S1(=O)COC12C=COC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)COC12C=COC2 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
OCC1CC(=C)S(=O)(=O)O1 | C=C1CC(CO)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CCOS1(=O)=O | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1OCC2=C1SN=C2N | CC1OCc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | c1nsc2c1COC2 | 156.21 | 39.7304 | 1.3165 | 4 | 1 | 18 | 48.14 |
CNC(=S)NCC(C)CO | CNC(=S)NCC(C)CO | true | CCC(C)CCC(C)CC | 162.258 | 45.9102 | -0.2913 | 2 | 3 | 24 | 44.29 | |
C=COC=CS(=O)(=O)C=C | C=COC=CS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 160.194 | 39.5388 | 1.176 | 3 | 0 | 18 | 43.37 | |
NC1C2=CC=NN2S1(=O)=O | NC1c2ccnn2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2ccnn21 | 159.17 | 33.4732 | -0.9681 | 5 | 1 | 15 | 77.98 |
CC(C=C)C(=O)S(C)(=O)=O | C=CC(C)C(=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.2118 | 0.3797 | 3 | 0 | 20 | 51.21 | |
CC1(CS(=O)(=O)N1N)C=C | C=CC1(C)CS(=O)(=O)N1N | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CN(C=N)C(=S)NCC=O | CN(C=N)C(=S)NCC=O | true | CCCCC(C)C(C)CC | 159.214 | 43.2114 | -0.40133 | 3 | 2 | 19 | 56.19 | |
CC1=C(N)C(C=NO)=CS1 | Cc1scc(C=NO)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.21 | 42.8489 | 1.44682 | 4 | 2 | 18 | 58.61 |
NCC1=NC(O)=CC=C1Cl | NCc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 158.588 | 38.8032 | 0.8993 | 3 | 2 | 17 | 59.14 |
CNC1CS(=O)(=O)N2CC12 | CNC1CS(=O)(=O)N2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2CN21 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.18 |
NC=C(CO)S(=O)(=O)C#C | C#CS(=O)(=O)C(=CN)CO | false | CCC(CC)C(C)(C)CC | 161.182 | 37.109 | -1.2157 | 4 | 2 | 17 | 80.39 | |
CNCC1=C(Cl)C(N)=CN1 | CNCc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.62 | 42.9788 | 0.9697 | 2 | 3 | 20 | 53.84 |
CC1=CSC=C1OC1CC1 | Cc1cscc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(OC2CC2)cs1 | 154.234 | 42.706 | 2.59772 | 2 | 0 | 20 | 9.23 |
NC1=C(N)C=C(S1)C1CC1 | Nc1cc(C2CC2)sc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 154.238 | 45.1188 | 1.7899 | 3 | 2 | 20 | 52.04 |
CCS(=O)(=O)CCC(N)=N | CCS(=O)(=O)CCC(=N)N | false | CCC(C)(C)CCC(C)C | 164.23 | 40.8589 | -0.25283 | 3 | 2 | 22 | 84.01 | |
CCC1(C)CC2=NSC=C12 | CCC1(C)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 153.25 | 43.461 | 2.3669 | 2 | 0 | 21 | 12.89 |
C#CCC1=NSC(=C1)C#N | C#CCc1cc(C#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CC1=C(CN)C=NS1(=O)=O | CC1=C(CN)C=NS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=N1 | 160.198 | 39.1662 | -0.3667 | 3 | 1 | 18 | 72.52 |
CC1NC2=NN=CC(Cl)=C12 | CC1Nc2nncc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1cc2c(nn1)NC2 | 155.588 | 39.0797 | 1.6165 | 3 | 1 | 16 | 37.81 |
CCN1CC(C)N(C)C1=S | CCN1CC(C)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 158.27 | 47.07 | 0.9271 | 1 | 0 | 24 | 6.48 |
CCS(=O)(=O)C1C=CC=C1 | CCS(=O)(=O)C1C=CC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
CNS(=O)(=O)C1=NCCN1 | CNS(=O)(=O)C1=NCCN1 | true | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
COC1=CSC(C=CC)=C1 | CC=Cc1cc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
NC(=S)N1C2CC1CCC2 | NC(=S)N1C2CCCC1C2 | false | CC(C)C1C2CCCC1C2 | C1CC2CC(C1)N2 | 156.254 | 44.6684 | 0.8568 | 1 | 1 | 22 | 29.26 |
CON1SC(C=C)=NC1=N | C=Cc1nc(=N)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.198 | 38.5537 | 0.12547 | 5 | 1 | 17 | 50.9 |
CC1CC1N(O)S(C)(=O)=O | CC1CC1N(O)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.214 | 36.0383 | 0.0456 | 3 | 1 | 21 | 57.61 |
CNC1CC2=C(C)SC=C12 | CNC1Cc2c1csc2C | false | CCC1CC2C(C)CCC12 | c1scc2c1CC2 | 153.25 | 44.5607 | 1.87312 | 2 | 1 | 21 | 12.03 |
O=S1(=O)OC(C=C1)C1CO1 | O=S1(=O)C=CC(C2CO2)O1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(C2CO2)O1 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
CC1=C(SN=C1)C=CCN | Cc1cnsc1C=CCN | false | CCCCC1CCCC1C | c1cnsc1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
C=CC1=CS(=O)(=O)OC1=C | C=CC1=CS(=O)(=O)OC1=C | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)O1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CCC=CC(C)S(O)(=O)=O | CCC=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 | |
NC(=N)C1=NSC(C=C)=C1 | C=Cc1cc(C(=N)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
NC(=CC=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(N)=CC=O | false | CCCC(C)C(C)(C)CC | 161.182 | 37.4512 | -0.4563 | 4 | 1 | 17 | 77.23 | |
C1OC=COC2=C1SC=C2 | C1=COc2ccsc2CO1 | false | C1CCC2CCCC2CC1 | C1=COc2ccsc2CO1 | 154.19 | 38.876 | 2.1283 | 3 | 0 | 16 | 18.46 |
CC=COC1=C(N)SN=N1 | CC=COc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 39.7634 | 1.0327 | 5 | 1 | 17 | 61.03 |
C1C=NNC1C1=CSC=C1 | C1=NNC(c2ccsc2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NNC(c2ccsc2)C1 | 152.222 | 43.3047 | 1.7683 | 3 | 1 | 18 | 24.39 |
CC(CN)NC1=CSC=N1 | CC(CN)Nc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.242 | 44.2531 | 0.9022 | 4 | 2 | 21 | 50.94 |
NC1=NN=C(S1)C=CC=C | C=CC=Cc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 153.21 | 43.5524 | 1.3195 | 4 | 1 | 17 | 51.8 |
CC1=C(C(Cl)=CO1)[N+]([O-])=O | Cc1occ(Cl)c1[N+](=O)[O-] | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 161.544 | 35.1094 | 2.14962 | 3 | 0 | 14 | 56.28 |
CC1=C(SC(O)=C1Cl)C=C | C=Cc1sc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.652 | 45.8218 | 3.05852 | 2 | 1 | 17 | 20.23 |
CC1=C2CS(=O)(=O)C2=CN1 | Cc1[nH]cc2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2c[nH]cc21 | 157.194 | 36.4195 | 0.61042 | 2 | 1 | 17 | 49.93 |
C#CC1CC2=C(N1)SC=N2 | C#CC1Cc2ncsc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 150.206 | 42.0617 | 1.1129 | 3 | 1 | 16 | 24.92 |
NC(=O)CC=CNC(N)=S | NC(=O)CC=CNC(N)=S | true | CC(C)CCCCC(C)C | 159.214 | 42.8725 | -0.7913 | 2 | 3 | 19 | 81.14 | |
CCC1=NC(=N)N(OC)S1 | CCc1nc(=N)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 159.214 | 37.8407 | 0.04487 | 5 | 1 | 19 | 50.9 |
O=CNC1=CC=C(S1)C#C | C#Cc1ccc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 41.9407 | 1.2977 | 2 | 1 | 15 | 29.1 |
COC1=C2NC(C)C2=NS1 | COc1snc2c1NC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1NC2 | 156.21 | 40.7037 | 1.6382 | 4 | 1 | 18 | 34.15 |
COC(C)C1COS1(=O)=O | COC(C)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
C#CCCOC1=NN=NS1 | C#CCCOc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 155.182 | 36.649 | 0.3352 | 5 | 0 | 15 | 47.9 |
CC1CON(C)C(=S)NN1 | CC1CON(C)C(=S)NN1 | true | CC1CCC(C)C(C)CC1 | S=C1NNCCON1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
CC=CN1C=CC(Cl)=C1C | CC=Cn1ccc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.628 | 45.183 | 2.94052 | 1 | 0 | 20 | 4.93 |
CCCC1=NC(C)=C(C)S1 | CCCc1nc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.266 | 45.583 | 2.71244 | 2 | 0 | 23 | 12.89 |
CC1=CCC2=C1SN=C2C | CC1=CCc2c(C)nsc21 | false | CC1CCC2C(C)CCC12 | C1=Cc2sncc2C1 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
NCC1=CC(CN)=C(N)S1 | NCc1cc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.242 | 44.5142 | 0.2477 | 4 | 3 | 21 | 78.06 |
CC(C)OS(=O)(=O)C(C)O | CC(C)OS(=O)(=O)C(C)O | true | CC(C)CC(C)(C)C(C)C | 168.214 | 36.8216 | 0.0795 | 4 | 1 | 22 | 63.6 | |
O=C1C=CN2SC=NC2=N1 | O=c1ccn2scnc2n1 | false | CC1CCC2CCCC2C1 | O=c1ccn2scnc2n1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CC1CN1S(=O)(=O)C(N)=N | CC1CN1S(=O)(=O)C(=N)N | false | CC1CC1C(C)(C)C(C)C | C1CN1 | 163.202 | 37.0019 | -1.08623 | 3 | 2 | 19 | 87.02 |
CN1N=NC2=C1C(Cl)=CS2 | Cn1nnc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2[nH]nnc2s1 | 173.628 | 41.396 | 1.6832 | 4 | 0 | 14 | 30.71 |
CCC1(C)CCNS1(=O)=O | CCC1(C)CCNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
C=CNS(=O)(=O)C1CCC1 | C=CNS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1C2C=NNC2S1(=O)=O | CC1C2C=NNC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2C=NNC21 | 160.198 | 37.2875 | -0.6654 | 4 | 1 | 18 | 58.53 |
CNC1=NN=C(S1)C=CC | CC=Cc1nnc(NC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
NCCC1NC2=CSC=C12 | NCCC1Nc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 154.238 | 44.3541 | 1.5635 | 3 | 2 | 20 | 38.05 |
ON=C1NC(=S)NCC1=C | C=C1CNC(=S)NC1=NO | false | CCC1CC(C)CCC1C | C=C1CNC(=S)NC1=N | 157.198 | 42.0979 | -0.192 | 3 | 3 | 17 | 56.65 |
NN1C=C2SC=CC2=C1N | Nc1c2ccsc2cn1N | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 153.21 | 44.3778 | 0.9988 | 4 | 2 | 17 | 56.97 |
CC(C)NC1=C(C)SC=C1 | Cc1sccc1NC(C)C | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.266 | 47.8147 | 2.87682 | 2 | 1 | 23 | 12.03 |
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