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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=CC=C)C1=CSN=C1 | C=CC=C(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CCCN=C1SN=CN1O | CCCN=c1sncn1O | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 159.214 | 38.0095 | 0.4926 | 5 | 1 | 19 | 50.41 |
O=C1NC=C(S1)C1CCC1 | O=c1[nH]cc(C2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]cc(C2CCC2)s1 | 155.222 | 41.5317 | 1.7039 | 2 | 1 | 19 | 32.86 |
NC1C2CONC(=S)NC12 | NC1C2CONC(=S)NC12 | true | CC1CCCC2C(C)C2C1 | S=C1NOCC2CC2N1 | 159.214 | 40.0748 | -1.2786 | 3 | 3 | 19 | 59.31 |
CC(=C)CC#CS(O)(=O)=O | C=C(C)CC#CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 | |
CC=C(C)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(C)=CC | false | CCCC(C)(C)C(C)CC | 163.198 | 38.9848 | 0.8721 | 4 | 0 | 19 | 55.73 | |
O=C1SNC2=C1NCCC2 | O=c1s[nH]c2c1NCCC2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1NCCC2 | 156.21 | 41.7504 | 0.7945 | 3 | 2 | 18 | 44.89 |
CC1=CCN(N)C(=S)NC1 | CC1=CCN(N)C(=S)NC1 | true | CC1CCC(C)C(C)CC1 | S=C1NCC=CCN1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
OC1CC1NS(=O)(=O)C#C | C#CS(=O)(=O)NC1CC1O | false | CCC(C)(C)CC1CC1C | C1CC1 | 161.182 | 35.3003 | -1.3703 | 3 | 2 | 17 | 66.4 |
C=C1C2CN2C(=S)NC1=N | C=C1C(=N)NC(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | C=C1C(=N)NC(=S)N2CC12 | 153.21 | 43.0944 | 0.09217 | 2 | 2 | 17 | 38.89 |
O=S1(=O)NCC2(CNC2)N1 | O=S1(=O)NCC2(CNC2)N1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)NCC2(CNC2)N1 | 163.202 | 35.6589 | -2.234 | 3 | 3 | 19 | 70.23 |
NCCCC1=NNSC1=O | NCCCc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 159.214 | 40.1101 | -0.2773 | 4 | 2 | 19 | 71.77 |
NC1=C2CCC=CC2=CS1 | Nc1scc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CC1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CC(=O)S(=O)(=O)C#CCO | CC(=O)S(=O)(=O)C#CCO | true | CCCCC(C)(C)C(C)C | 162.166 | 34.4626 | -1.0991 | 4 | 1 | 16 | 71.44 | |
CC1=C(NC(=O)S1)[N+]([O-])=O | Cc1sc(=O)[nH]c1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 160.154 | 36.3311 | 0.65302 | 4 | 1 | 14 | 76 |
CN1CCN(C=C)S1(=O)=O | C=CN1CCN(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 162.214 | 38.4528 | -0.3779 | 2 | 0 | 20 | 40.62 |
NC1=C(O)SC(=C1)[N+]([O-])=O | Nc1cc([N+](=O)[O-])sc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CC1CN=C2C=C(C)SN12 | CC1=CC2=NCC(C)N2S1 | false | CC1CC2CCC(C)C2C1 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
NN=CC1=CC=NC=C1Cl | NN=Cc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.588 | 41.0284 | 1.0276 | 3 | 1 | 16 | 51.27 |
NS(=O)(=O)C(=C)C=CC=C | C=CC=CC(=C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 159.21 | 41.5842 | 0.5308 | 2 | 1 | 19 | 60.16 | |
NC1=C(Cl)C(CC#N)=NN1 | N#CCc1n[nH]c(N)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 156.576 | 37.3271 | 0.71138 | 3 | 2 | 15 | 78.49 |
OS(=O)(=O)C=C1CC=NN1 | O=S(=O)(O)C=C1CC=NN1 | false | CC(C)(C)CC1CCCC1 | C=C1CC=NN1 | 162.17 | 35.8763 | -0.3053 | 4 | 2 | 16 | 78.76 |
OC(C1CN1)C1=CC=CS1 | OC(c1cccs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1csc(CC2CN2)c1 | 155.222 | 41.0695 | 0.7533 | 3 | 2 | 19 | 42.17 |
C=CC(=O)C1NCS1(=O)=O | C=CC(=O)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 161.182 | 35.9145 | -0.9569 | 4 | 1 | 17 | 63.24 |
CC1N(C)C=NOS1(=O)=O | CC1N(C)C=NOS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CNC=NO1 | 164.186 | 35.7218 | -0.4325 | 5 | 0 | 18 | 58.97 |
CC(=O)C1=CC(C=O)=NS1 | CC(=O)c1cc(C=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
CNS(=O)(=O)N(O)C=CC | CC=CN(O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 | |
COC1CS(=O)(=O)CC1=O | COC1CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)C1 | 164.182 | 34.4578 | -1.0011 | 4 | 0 | 18 | 60.44 |
C=CC12CN1C(=S)NC2=O | C=CC12CN1C(=S)NC2=O | true | CCC12CC1C(C)CC2C | O=C1NC(=S)N2CC12 | 154.194 | 40.3747 | -0.3585 | 2 | 1 | 16 | 32.11 |
CC1=CSC(O)=C1OC=C | C=COc1c(C)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.206 | 41.5458 | 2.28442 | 3 | 1 | 18 | 29.46 |
CNC(=S)N(C)CC1CN1 | CNC(=S)N(C)CC1CN1 | true | CCC(C)C(C)CC1CC1 | C1CN1 | 159.258 | 46.0784 | -0.6057 | 2 | 2 | 23 | 37.21 |
CC1=CC(N)S(=O)(=O)N1O | CC1=CC(N)S(=O)(=O)N1O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CN1 | 164.186 | 34.2777 | -0.7904 | 4 | 2 | 18 | 83.63 |
O=C1NC2=C(S1)C=COC2 | O=c1[nH]c2c(s1)C=COC2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)C=COC2 | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
CC1(CN)CCNC(=S)N1 | CC1(CN)CCNC(=S)N1 | true | CCC1(C)CCCC(C)C1 | S=C1NCCCN1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
CC=CN1CC(C)NC1=S | CC=CN1CC(C)NC1=S | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CCC1(O)C=NNS1(=O)=O | CCC1(O)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 164.186 | 35.7883 | -0.9962 | 4 | 2 | 18 | 78.76 |
NC1=C(CO)SC(C=C)=C1 | C=Cc1cc(N)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
CCN(C)C1=CSC(C)=C1 | CCN(C)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.266 | 48 | 2.51262 | 2 | 0 | 23 | 3.24 |
NC1=C(O)SC(C=C)=C1O | C=Cc1sc(O)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.194 | 42.152 | 1.3845 | 4 | 3 | 17 | 66.48 |
CC1(C)NCCCS1(=O)=O | CC1(C)NCCCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCCNC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CC1(CN1S(C)(=O)=O)C=O | CC1(C=O)CN1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.22 |
COC1=NSC(=C1)C1CO1 | COc1cc(C2CO2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)sn1 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 34.65 |
CCCCOC1=NC=NS1 | CCCCOc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 158.226 | 40.312 | 1.717 | 4 | 0 | 20 | 35.01 |
CCN1C=C(Cl)C(Cl)=C1N | CCn1cc(Cl)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 179.05 | 44.5384 | 2.397 | 2 | 1 | 18 | 30.95 |
CN1CC1C(N)S(O)(=O)=O | CN1CC1C(N)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CN1 | 166.202 | 35.942 | -1.527 | 4 | 2 | 20 | 83.4 |
ClC1=C2CC(C#C)N2C=C1 | C#CC1Cc2c(Cl)ccn21 | false | CCC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 151.596 | 41.016 | 1.8719 | 1 | 0 | 16 | 4.93 |
C1NC2=C(OC=C1)N=CS2 | C1=COc2ncsc2NC1 | false | C1CCC2CCCC2CC1 | C1=COc2ncsc2NC1 | 154.194 | 40.3717 | 1.4611 | 4 | 1 | 16 | 34.15 |
O=C1C=CC2=CNSC2=N1 | O=c1ccc2c[nH]sc-2n1 | false | CC1CCC2CCCC2C1 | O=c1ccc2c[nH]sc-2n1 | 152.178 | 39.3567 | 0.9362 | 3 | 1 | 14 | 45.75 |
CC1=C2OCCCC2=CS1 | Cc1scc2c1OCCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCO2 | 154.234 | 42.872 | 2.38152 | 2 | 0 | 20 | 9.23 |
O=C1COC1C1=NC=CS1 | O=C1COC1c1nccs1 | false | CC1CCC1C1CCCC1 | O=C1COC1c1nccs1 | 155.178 | 35.814 | 0.7835 | 4 | 0 | 15 | 39.19 |
CC1COC2=C1C=C(N)S2 | CC1COc2sc(N)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 155.222 | 42.6414 | 1.8262 | 3 | 1 | 19 | 35.25 |
CCCC1=NCS(=O)(=O)N1 | CCCC1=NCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 162.214 | 39.2655 | 0.0755 | 3 | 1 | 20 | 58.53 |
CNC1=C(CN)SC=C1N | CNc1c(N)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
NCC1=CCON1C(N)=S | NCC1=CCON1C(N)=S | true | CCC1CCCC1C(C)C | C1=CNOC1 | 159.214 | 41.7138 | -0.6802 | 3 | 2 | 19 | 64.51 |
CC1=CN(CCN)C=C1Cl | Cc1cn(CCN)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.632 | 43.2334 | 1.40862 | 2 | 1 | 21 | 30.95 |
CC1=C(C=CNO)C=CS1 | Cc1sccc1C=CNO | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 43.0122 | 2.00602 | 3 | 2 | 19 | 32.26 |
CC1C(=O)C2=C(O)SN=C12 | CC1C(=O)c2c1nsc2O | false | CC1CCC2C(C)C(C)C12 | O=C1Cc2nscc21 | 155.178 | 36.5243 | 1.1485 | 4 | 1 | 15 | 50.19 |
CC(CC1=CSN=C1)C=C | C=CC(C)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.179 | 2.5077 | 2 | 0 | 21 | 12.89 |
O=S(=O)(CC#C)C1COC1 | C#CCS(=O)(=O)C1COC1 | false | CCCC(C)(C)C1CCC1 | C1COC1 | 160.194 | 37.2268 | -0.5668 | 3 | 0 | 18 | 43.37 |
CC1(CC=O)CNS1(=O)=O | CC1(CC=O)CNS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CCCC1=C(N)C(=O)NS1 | CCCc1s[nH]c(=O)c1N | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.3471 | 0.9711 | 3 | 2 | 20 | 58.88 |
CS(=O)(=O)C(=O)C1COC1 | CS(=O)(=O)C(=O)C1COC1 | true | CC(C1CCC1)C(C)(C)C | C1COC1 | 164.182 | 34.1598 | -0.796 | 4 | 0 | 18 | 60.44 |
C1OC=C(O1)C1=CC=NS1 | C1=C(c2ccns2)OCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccns2)OCO1 | 155.178 | 37.128 | 1.4458 | 4 | 0 | 15 | 31.35 |
N=C1SNC=C1C=CC#C | C#CC=Cc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 150.206 | 42.3914 | 1.20207 | 2 | 2 | 16 | 39.64 |
N=C1SNC=C1N1CCC1 | N=c1s[nH]cc1N1CCC1 | false | CC1CCCC1C1CCC1 | N=c1s[nH]cc1N1CCC1 | 155.226 | 41.3544 | 0.76577 | 3 | 2 | 19 | 42.88 |
CC(C)C1=C(SC=C1)C#C | C#Cc1sccc1C(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 150.246 | 46.343 | 2.8528 | 1 | 0 | 20 | 0 |
CCNN=C1ONC=C1Cl | CCNN=c1o[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]o1 | 161.592 | 37.3084 | 0.6863 | 3 | 2 | 18 | 53.32 |
OCC1=C(O)SC(=N1)C#C | C#Cc1nc(CO)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.178 | 37.6366 | 0.3223 | 4 | 2 | 15 | 53.35 |
CC1C2C(O)CS(=O)(=O)N12 | CC1C2C(O)CS(=O)(=O)N12 | true | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2CN21 | 163.198 | 34.8826 | -1.2366 | 3 | 1 | 19 | 57.38 |
CCNC1=NOC(C)=C1Cl | CCNc1noc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 160.604 | 40.4137 | 2.06822 | 3 | 1 | 19 | 38.06 |
C=CC(=O)N1C=CSC1=O | C=CC(=O)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 155.178 | 39.4025 | 0.736 | 4 | 0 | 15 | 39.07 |
CN(C)C(=S)NN=CC#C | C#CC=NNC(=S)N(C)C | false | CCCCCC(C)C(C)C | 155.226 | 46.7457 | 0.0415 | 2 | 1 | 19 | 27.63 | |
CC=CN(C(C)C)C(N)=S | CC=CN(C(N)=S)C(C)C | false | CCCC(C(C)C)C(C)C | 158.27 | 48.5744 | 1.474 | 1 | 1 | 24 | 29.26 | |
OC1=C(Cl)C=C(O1)N1CC1 | Oc1oc(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1coc(N2CC2)c1 | 159.572 | 37.5958 | 1.4586 | 3 | 1 | 16 | 36.38 |
NC=CC(=O)C1=CSN=N1 | NC=CC(=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.182 | 37.5669 | 0.1932 | 5 | 1 | 15 | 68.87 |
OCC1=CC2=C(S1)N=CS2 | OCc1cc2scnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2s1 | 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
CC1C=C(NS1(=O)=O)C#C | C#CC1=CC(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
CC1CC1C1=CSC(N)=N1 | CC1CC1c1csc(N)n1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CC2)cs1 | 154.238 | 43.0484 | 1.8487 | 3 | 1 | 20 | 38.91 |
C=CCCC1CS(=O)(=O)O1 | C=CCCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CN1CC(O)C=CS1(=O)=O | CN1CC(O)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CCCN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.61 |
CC1C(N1N=C)S(C)(=O)=O | C=NN1C(C)C1S(C)(=O)=O | false | CCC1C(C)C1C(C)(C)C | C1CN1 | 162.214 | 39.4818 | -0.3232 | 4 | 0 | 20 | 49.51 |
CC=CC1=CSC(CN)=C1 | CC=Cc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 46.9184 | 2.2399 | 2 | 1 | 21 | 26.02 |
OS(=O)(=O)C1C2OC1C=C2 | O=S(=O)(O)C1C2C=CC1O2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1O2 | 162.166 | 33.1376 | -0.42 | 3 | 1 | 16 | 63.6 |
CC(CO)=CC1=NN=CS1 | CC(=Cc1nncs1)CO | false | CCC(C)CC1CCCC1 | c1nncs1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CC1CC(=C)COS1(=O)=O | C=C1COS(=O)(=O)C(C)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)OC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CNN1C=C(Cl)C=C1C=C | C=Cc1cc(Cl)cn1NC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 156.616 | 44.8177 | 1.9578 | 2 | 1 | 19 | 16.96 |
CCN(C)N(C)C(=S)NO | CCN(C)N(C)C(=S)NO | true | CCC(C)C(C)C(C)CC | 163.246 | 43.5872 | 0.0486 | 3 | 2 | 23 | 38.74 | |
CC1=CC(OCC=C)=CS1 | C=CCOc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.748 | 2.62132 | 2 | 0 | 20 | 9.23 |
CCCN1CC=NNC1=S | CCCN1CC=NNC1=S | true | CCCC1CCCCC1C | S=C1NCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
OCC(=C)C1=CNC(=N)S1 | C=C(CO)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.6442 | 0.56117 | 3 | 3 | 18 | 59.87 |
OS(=O)(=O)C1C2CNCC12 | O=S(=O)(O)C1C2CNCC21 | false | CC(C)(C)C1C2CCCC21 | C1NCC2CC12 | 163.198 | 35.1863 | -0.908 | 3 | 2 | 19 | 66.4 |
OS(=O)(=O)CC1CNN=C1 | O=S(=O)(O)CC1C=NNC1 | false | CC(C)(C)CC1CCCC1 | C1=NNCC1 | 164.186 | 36.4003 | -0.9206 | 4 | 2 | 18 | 78.76 |
COC1=CSC(CC#C)=N1 | C#CCc1nc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
CC1=CN=C(S1)C#CCO | Cc1cnc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
C=C(CC1=NSN=N1)C#C | C#CC(=C)Cc1nnsn1 | false | CCC(C)CC1CCCC1 | c1nnsn1 | 151.194 | 39.381 | 0.665 | 4 | 0 | 15 | 38.67 |
CC1=C(O)C(Cl)=CN1C=C | C=Cn1cc(Cl)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 42.2308 | 2.25602 | 2 | 1 | 18 | 25.16 |
C=CC1=C(SC(=O)N1)C#C | C#Cc1sc(=O)[nH]c1C=C | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 151.19 | 42.9657 | 1.0607 | 2 | 1 | 15 | 32.86 |
NC1=C(Cl)C(CC=O)=CN1 | Nc1[nH]cc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 39.9831 | 0.9917 | 2 | 2 | 17 | 58.88 |
O=S1(=O)NCC2=CCOC12 | O=S1(=O)NCC2=CCOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2=CCOC21 | 161.182 | 34.7455 | -0.7979 | 3 | 1 | 17 | 55.4 |
N=C1COC2=CSC(=N)N12 | N=C1COc2csc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=C1COc2csc(=N)n21 | 155.182 | 36.7834 | 0.24684 | 5 | 2 | 15 | 61.86 |
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