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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=N)C1CC1S(N)(=O)=O | N=C(N)C1CC1S(N)(=O)=O | false | CC(C)C1CC1C(C)(C)C | C1CC1 | 163.202 | 36.9163 | -1.40063 | 3 | 3 | 19 | 110.03 |
CC1(OS(=O)(=O)C=C1)C#C | C#CC1(C)C=CS(=O)(=O)O1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
COC(C)C1=C(N)SN=N1 | COC(C)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 39.7454 | 0.8277 | 5 | 1 | 19 | 61.03 |
CN1SC(C=C)=C(Cl)C1=O | C=Cc1sn(C)c(=O)c1Cl | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 175.64 | 44.661 | 1.7432 | 3 | 0 | 16 | 22 |
CC1CC1N=CNC(N)=S | CC1CC1N=CNC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 157.242 | 45.9821 | 0.2563 | 2 | 2 | 21 | 50.41 |
O=C1CN2NS(=O)(=O)CC12 | O=C1CN2NS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=C1CN2NS(=O)(=O)CC12 | 162.17 | 32.4235 | -1.9123 | 4 | 1 | 16 | 66.48 |
O=CCNCC1=NC=NS1 | O=CCNCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 37.6797 | -0.1734 | 5 | 1 | 17 | 54.88 |
C=CCN1N=CCS1(=O)=O | C=CCN1N=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
C=CC(=C)NC(=S)NC=N | C=CC(=C)NC(=S)NC=N | true | CCCC(C)CC(C)CC | 155.226 | 46.9901 | 0.75727 | 2 | 3 | 19 | 47.91 | |
O=S1(=O)CC=C(N1)C1CC1 | O=S1(=O)CC=C(C2CC2)N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC=C(C2CC2)N1 | 159.21 | 37.7295 | 0.2133 | 2 | 1 | 19 | 46.17 |
O=C1CC(C1)C1=NSC=N1 | O=C1CC(c2ncsn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2ncsn2)C1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
CC1=CN=C2SNC(=O)N12 | Cc1cnc2s[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2nccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC#CC=CS(=O)(=O)C=O | CC#CC=CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 158.178 | 38.2603 | 0.1284 | 3 | 0 | 16 | 51.21 | |
CC(CC(C)=O)S(N)(=O)=O | CC(=O)CC(C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.214 | 37.8672 | -0.3575 | 3 | 1 | 21 | 77.23 | |
CS(=O)(=O)OC(=C)CC#N | C=C(CC#N)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC(N)C(=O)NS(C)(=O)=O | CC(N)C(=O)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 36.6359 | -1.5906 | 4 | 2 | 20 | 89.26 | |
CC(N)=CS(=O)(=O)OC=C | C=COS(=O)(=O)C=C(C)N | false | CCCC(C)(C)CC(C)C | 163.198 | 38.1462 | 0.2963 | 4 | 1 | 19 | 69.39 | |
CC12C3CC(OC13)S2(=O)=O | CC12C3CC(OC31)S2(=O)=O | false | CC1(C)C2CC3C(C2)C31C | O=S1(=O)C2CC3C(O2)C31 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 43.37 |
OCC(O)=CC1=CSC=C1 | OCC(O)=Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.206 | 42.0106 | 1.6393 | 3 | 2 | 18 | 40.46 |
OCC1CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CC1CO | false | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)C1 | 162.21 | 38.3696 | -0.4205 | 3 | 1 | 20 | 54.37 |
CC1=NSC(CC=C)=C1C | C=CCc1snc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.25 | 45.489 | 2.48844 | 2 | 0 | 21 | 12.89 |
N=C1CC2=C(NN1)C=CS2 | N=C1Cc2sccc2NN1 | false | CC1CCC2CCCC2C1 | N=C1Cc2sccc2NN1 | 153.21 | 42.5081 | 1.19797 | 3 | 3 | 17 | 47.91 |
CC1CC2CS(=O)(=O)OC12 | CC1CC2CS(=O)(=O)OC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2O1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
CC(C)C1=C(C)C(=O)SN1 | Cc1c(C(C)C)[nH]sc1=O | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 157.238 | 43.7657 | 1.86822 | 2 | 1 | 21 | 32.86 |
CC(CO)=CNC(=S)NN | CC(=CNC(=S)NN)CO | false | CCC(C)CCC(C)CC | 161.23 | 43.8996 | -0.7797 | 3 | 4 | 21 | 70.31 | |
CC#CC1=CSC(=O)N1N | CC#Cc1csc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 154.194 | 41.2814 | -0.005 | 4 | 1 | 16 | 48.02 |
NN=CCC1=C(O)C=CS1 | NN=CCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3672 | 0.9407 | 4 | 2 | 18 | 58.61 |
NC1C(CO)=CNS1(=O)=O | NC1C(CO)=CNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 164.186 | 35.1997 | -1.9196 | 4 | 3 | 18 | 92.42 |
CN1N=CS(=O)(=O)C1=CO | CN1N=CS(=O)(=O)C1=CO | true | CCC1C(C)CCC1(C)C | C=C1NN=CS1(=O)=O | 162.17 | 35.8866 | -0.3532 | 5 | 1 | 16 | 69.97 |
C=CC1=NC=C(S1)C1CN1 | C=Cc1ncc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CN2)s1 | 152.222 | 42.9487 | 1.4304 | 3 | 1 | 18 | 34.83 |
CCC1=C(CN)NC(=N)S1 | CCc1sc(=N)[nH]c1CN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.242 | 41.7938 | 0.57677 | 3 | 3 | 21 | 65.66 |
CN1C=C2OC(=O)SC2=C1 | Cn1cc2oc(=O)sc2c1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c[nH]cc2s1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
NN1C=C(SC1=O)C1CC1 | Nn1cc(C2CC2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]cc(C2CC2)s1 | 156.21 | 40.7044 | 0.501 | 4 | 1 | 18 | 48.02 |
OCC1=C2CC(O)C2=CS1 | OCc1scc2c1CC2O | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 156.206 | 38.9056 | 0.8299 | 3 | 2 | 18 | 40.46 |
CN1C=NC(=C1)S(C)(=O)=O | Cn1cnc(S(C)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]cn1 | 160.198 | 36.3178 | -0.1764 | 4 | 0 | 18 | 51.96 |
CNC(=NC)C1=CC=CS1 | CN=C(NC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.238 | 45.8397 | 1.3439 | 2 | 1 | 20 | 24.39 |
N#CCC1=C2CNC2=CS1 | N#CCc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 150.206 | 40.9627 | 1.73968 | 3 | 1 | 16 | 35.82 |
CCC1=NN=C(S1)C1CC1 | CCc1nnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1nnc(C2CC2)s1 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
COC1C=CN(C)S1(=O)=O | COC1C=CN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.6198 | -0.2522 | 3 | 0 | 19 | 46.61 |
CC1=CN(C(N)=S)C(=C)O1 | C=C1OC(C)=CN1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | C=C1NC=CO1 | 156.21 | 42.6064 | 0.8947 | 2 | 1 | 18 | 38.49 |
CCC(C)(O)C1=CN=CS1 | CCC(C)(O)c1cncs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.238 | 41.9758 | 1.7606 | 3 | 1 | 21 | 33.12 |
CC1=CC2=C(C=NS2)N=N1 | Cc1cc2sncc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2sncc2nn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
NC(=S)N1OCC2CC1C2 | NC(=S)N1OCC2CC1C2 | true | CC(C)C1CCC2CC1C2 | C1ONC2CC1C2 | 158.226 | 41.0884 | 0.2558 | 2 | 1 | 20 | 38.49 |
CCC12CN1C=NS2(=O)=O | CCC12CN1C=NS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)N=CN2CC21 | 160.198 | 37.1398 | -0.22 | 3 | 0 | 18 | 49.51 |
CC(=O)C1=C(O)SC(N)=C1 | CC(=O)c1cc(N)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
C=CC(=O)N1CS(=O)(=O)C1 | C=CC(=O)N1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
O=S1(=O)NC=NC1CC#N | N#CCC1N=CNS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 159.17 | 34.5655 | -0.81252 | 4 | 1 | 15 | 82.32 |
NC=NC(=C)CS(O)(=O)=O | C=C(CS(=O)(=O)O)N=CN | false | CCCC(C)CC(C)(C)C | 164.186 | 38.235 | -0.6251 | 3 | 2 | 18 | 92.75 | |
CC1CCN1S(=O)(=O)C=O | CC1CCN1S(=O)(=O)C=O | true | CCC(C)(C)C1CCC1C | C1CNC1 | 163.198 | 36.4553 | -0.3994 | 3 | 0 | 19 | 54.45 |
NCCCNC1=CSN=C1 | NCCCNc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.242 | 44.2751 | 0.9038 | 4 | 2 | 21 | 50.94 |
CC12NC1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2(C)NC12 | false | CC1CC(C)(C)C2(C)CC12 | C=C1OS(=O)(=O)C2NC12 | 161.182 | 34.4735 | -0.4519 | 4 | 1 | 17 | 65.31 |
CC1=C(OS(=O)(=O)C1)C#C | C#CC1=C(C)CS(=O)(=O)O1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CC1=CC(Cl)=CC(Cl)=C1Cl | Cc1cc(Cl)cc(Cl)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 195.476 | 46.209 | 3.95522 | 0 | 0 | 15 | 0 |
NC1=CC(=NO)C(Cl)=CN1 | Nc1cc(=NO)c(Cl)c[nH]1 | false | CCC1CC(C)CCC1C | N=c1cc[nH]cc1 | 159.576 | 37.5646 | 0.5402 | 3 | 3 | 16 | 74.4 |
CS(=O)(=O)ON=CCC=C | C=CCC=NOS(C)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
C=C1CC(=C)S(=O)(=O)CO1 | C=C1CC(=C)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | C=C1CC(=C)S(=O)(=O)CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
C#CCOCC1=CSC=N1 | C#CCOCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.603 | 1.2929 | 3 | 0 | 17 | 22.12 |
COC=C1CNC(=S)NC1 | COC=C1CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | C=C1CNC(=S)NC1 | 158.226 | 43.6954 | -0.0056 | 2 | 2 | 20 | 33.29 |
CN1SC(C)=C(Cl)C1=NN | Cc1sn(C)c(=NN)c1Cl | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 177.66 | 42.7874 | 0.82282 | 4 | 1 | 18 | 43.31 |
CCC(=CC)N(N)C(N)=S | CC=C(CC)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.258 | 46.8598 | 0.7195 | 2 | 2 | 23 | 55.28 | |
CC1=NC(=C)CNC(=S)N1 | C=C1CNC(=S)NC(C)=N1 | false | CC1CCC(C)CC(C)C1 | C=C1CNC(=S)NC=N1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
NCC=C1N=CNS1(=O)=O | NCC=C1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1N=CNS1(=O)=O | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
O=S1(=O)CC2=C(CCO2)O1 | O=S1(=O)CC2=C(CCO2)O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CCO2)O1 | 162.166 | 32.4668 | -0.0217 | 4 | 0 | 16 | 52.6 |
NC(=S)NC(=C)C=CC=O | C=C(C=CC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 156.21 | 44.2651 | 0.0884 | 2 | 2 | 18 | 55.12 | |
O=S1(=O)NC=NCC1C#N | N#CC1CN=CNS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 159.17 | 34.8155 | -1.16012 | 4 | 1 | 15 | 82.32 |
CCOS(=O)(=O)C1CCN1 | CCOS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
CC1CC(=CN1)S(N)(=O)=O | CC1CC(S(N)(=O)=O)=CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNCC1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CN1C(=O)C2CC2NC1=S | CN1C(=O)C2CC2NC1=S | true | CC1CC2CC2C(C)C1C | O=C1NC(=S)NC2CC12 | 156.21 | 40.3987 | -0.2786 | 2 | 1 | 18 | 32.34 |
NC(=S)NC1=CC(N)=CO1 | NC(=S)Nc1cc(N)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 157.198 | 43.5285 | 0.5173 | 3 | 3 | 17 | 77.21 |
CC(=O)NCC1=CSN=C1 | CC(=O)NCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.21 | 39.6347 | 0.7792 | 3 | 1 | 18 | 41.99 |
CNCCC1=NSC=C1Cl | CNCCc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 176.672 | 44.7547 | 1.5584 | 3 | 1 | 19 | 24.92 |
S=C1NNCCN1CC#C | C#CCN1CCNNC1=S | false | CCCC1CCCCC1C | S=C1NCCNN1 | 155.226 | 44.1424 | -0.6857 | 2 | 2 | 19 | 27.3 |
CC#CC#CS(=O)(=O)NN | CC#CC#CS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 158.182 | 37.4689 | -1.2363 | 3 | 2 | 16 | 72.19 | |
CCN1SC=C2N=CN=C12 | CCn1scc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2cs[nH]c-2n1 | 153.21 | 40.195 | 1.4643 | 4 | 0 | 17 | 30.71 |
CC1=CCC(=C)S(=O)(=O)N1 | C=C1CC=C(C)NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CC=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
O1C=CC(=C1)C1=CC=CS1 | c1csc(-c2ccoc2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ccoc2)c1 | 150.202 | 42.021 | 3.0081 | 2 | 0 | 16 | 13.14 |
CC1=C2CC(O)C2=C(N)S1 | Cc1sc(N)c2c1CC2O | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CC2 | 155.222 | 42.1322 | 1.22822 | 3 | 2 | 19 | 46.25 |
CC1=NSN(N2CC2)C1=O | Cc1nsn(N2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1cnsn1N1CC1 | 157.198 | 39.062 | -0.43518 | 5 | 0 | 17 | 37.9 |
ON=C1CCC2=CSN=C12 | ON=C1CCc2csnc21 | false | CCC1CCC2CCCC12 | N=C1CCc2csnc21 | 154.194 | 38.7585 | 1.2676 | 4 | 1 | 16 | 45.48 |
CC1C(C)N1C(=S)NC=C | C=CNC(=S)N1C(C)C1C | false | CCCC(C)C1C(C)C1C | C1CN1 | 156.254 | 46.6937 | 1.097 | 1 | 1 | 22 | 15.04 |
NC1=CN2SC(O)=CC2=C1 | Nc1cc2cc(O)sn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
CC1=C(C)C(N)=C(CO)S1 | Cc1sc(CO)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 44.1282 | 1.43944 | 3 | 2 | 21 | 46.25 |
NC1=NN=C(S1)C(=O)C#C | C#CC(=O)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 153.166 | 37.4849 | -0.0638 | 5 | 1 | 13 | 68.87 |
O=S1(=O)NC2CCCOC12 | O=S1(=O)NC2CCCOC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)NC2CCCOC21 | 163.198 | 34.8175 | -0.5755 | 3 | 1 | 19 | 55.4 |
CC1NC(C)(C)CS1(=O)=O | CC1NC(C)(C)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
NCC1=CC2=C(CCO2)S1 | NCc1cc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 155.222 | 41.4094 | 1.1417 | 3 | 1 | 19 | 35.25 |
C1CC(C=C1)C1=CN=CS1 | C1=CC(c2cncs2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)CC1 | 151.234 | 43.229 | 2.5767 | 2 | 0 | 19 | 12.89 |
CC=C(CO)C1=NC=CS1 | CC=C(CO)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
CNC1=C(COC)N=CS1 | CNc1scnc1COC | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 42.3737 | 1.3312 | 4 | 1 | 20 | 34.15 |
O=C1N=COC2=CSC=C12 | O=c1ncoc2cscc12 | false | CC1CCCC2CCCC12 | O=c1ncoc2cscc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
O=C1NN=C(CCC#C)S1 | C#CCCc1n[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CCCC1=CSC=C1OC | CCCc1cscc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.866 | 2.7092 | 2 | 0 | 22 | 9.23 |
C=C1NC(=S)NC=C1C=N | C=C1NC(=S)NC=C1C=N | true | CCC1CCC(C)CC1C | C=C1C=CNC(=S)N1 | 153.21 | 44.8761 | 0.51127 | 2 | 3 | 17 | 47.91 |
CN1CC2=CN(O)SC2=N1 | CN1CC2=CN(O)SC2=N1 | true | CC1CC2CC(C)CC2C1 | C1=C2CNN=C2SN1 | 157.198 | 39.3645 | 0.4822 | 5 | 1 | 17 | 39.07 |
CNN=C1N(C)OC=C1Cl | CNN=c1c(Cl)con1C | false | CCCC1C(C)CCC1C | N=c1cco[nH]1 | 161.592 | 37.3117 | 0.3066 | 4 | 1 | 18 | 42.46 |
CC1(N)CS(=O)(=O)N2CC12 | CC1(N)CS(=O)(=O)N2CC21 | false | CC1(C)CC(C)(C)C2CC21 | O=S1(=O)CCC2CN21 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.17 |
CC=CCCNS(C)(=O)=O | CC=CCCNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.2775 | 0.5018 | 2 | 1 | 23 | 46.17 | |
CC1=CSC(=C1N)[N+]([O-])=O | Cc1csc([N+](=O)[O-])c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.182 | 40.1228 | 1.54692 | 4 | 1 | 16 | 69.16 |
CNCCOC1=NC=CS1 | CNCCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 41.5357 | 0.7413 | 4 | 1 | 20 | 34.15 |
CCCC1=NSC(CC)=N1 | CCCc1nsc(CC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.254 | 43.282 | 2.053 | 3 | 0 | 22 | 25.78 |
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