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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC(=O)C(NCC1=CSN=C1)C=C | C=CC(NCc1cnsc1)C(=O)O | false | CCC(CCC1CCCC1)C(C)C | c1cnsc1 | 198.247 | 50.5745 | 0.8719 | 4 | 2 | 23 | 62.22 |
CC1NC1C(CC1=CSC=N1)C#C | C#CC(Cc1cscn1)C1NC1C | false | CCC(CC1CCCC1)C1CC1C | c1nc(CCC2CN2)cs1 | 192.287 | 54.5267 | 1.2953 | 3 | 1 | 25 | 34.83 |
CC1CON=C(C)C2=CC(Cl)=CN12 | CC1=NOCC(C)n2cc(Cl)cc21 | false | CC1CC2C(C)CCCC(C)C2C1 | C1=NOCCn2cccc21 | 198.653 | 52.316 | 2.4567 | 3 | 0 | 24 | 26.52 |
NN=CC12CC(CN1)C1=C2SC=N1 | NN=CC12CC(CN1)c1ncsc12 | false | CCCC12CCC(C1)C1CCCC12 | c1nc2c(s1)C1CC2CN1 | 194.263 | 51.8321 | 0.3734 | 5 | 2 | 23 | 63.3 |
CC1(O)CC1(C)CCN(O)C(N)=S | CC1(O)CC1(C)CCN(O)C(N)=S | true | CC(C)C(C)CCC1(C)CC1(C)C | C1CC1 | 204.295 | 53.2427 | 0.4723 | 3 | 3 | 29 | 69.72 |
CC1C(CONC=N)C2=NSC=C12 | CC1c2csnc2C1CONC=N | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 197.263 | 51.1414 | 1.47207 | 4 | 2 | 24 | 58 |
CC1=NC(C)=C(C2CC2)C(Cl)=C1N | Cc1nc(C)c(C2CC2)c(Cl)c1N | false | CC1CC(C)C(C2CC2)C(C)C1C | c1cncc(C2CC2)c1 | 196.681 | 55.1084 | 2.81144 | 2 | 1 | 26 | 38.91 |
O=C1SN=CN1CC1OCC2OC12 | O=c1sncn1CC1OCC2OC12 | false | CC1CCCC1CC1CCC2CC12 | O=c1sncn1CC1OCC2OC12 | 200.219 | 44.775 | -0.529 | 6 | 0 | 21 | 56.65 |
OC1CC1OC(CC#C)S(O)(=O)=O | C#CCC(OC1CC1O)S(=O)(=O)O | false | CCCC(CC1CC1C)C(C)(C)C | C1CC1 | 206.219 | 44.2834 | -0.6266 | 4 | 2 | 23 | 83.83 |
NC1(C(O)CCCC1=C)S(N)(=O)=O | C=C1CCCC(O)C1(N)S(N)(=O)=O | false | CC1CCCC(C)C1(C)C(C)(C)C | C=C1CCCCC1 | 206.267 | 49.0234 | -0.9691 | 4 | 3 | 27 | 106.41 |
COC1OC=CC2C1C(C)S2(=O)=O | COC1OC=CC2C1C(C)S2(=O)=O | true | CCC1CCCC2C1C(C)C2(C)C | O=S1(=O)CC2COC=CC21 | 204.247 | 46.6818 | 0.3045 | 4 | 0 | 25 | 52.6 |
OC1CCS(=O)(=O)C=CC2(CO2)C1 | O=S1(=O)C=CC2(CO2)CC(O)CC1 | false | CC1CCC(C)(C)CCC2(CC2)C1 | O=S1(=O)C=CC2(CCCC1)CO2 | 204.247 | 46.8506 | -0.1614 | 4 | 1 | 25 | 66.9 |
CC1=CCC(N)C1=CC1=CC=NS1 | CC1=CCC(N)C1=Cc1ccns1 | false | CC1CCC(C)C1CC1CCCC1 | C1=CC(=Cc2ccns2)CC1 | 192.287 | 56.4404 | 2.2038 | 3 | 1 | 25 | 38.91 |
C=C1CC=CC2CN2C2=C1SC=N2 | C=C1CC=CC2CN2c2ncsc21 | false | CC1CCCC2CC2C2CCCC12 | C=C1CC=CC2CN2c2ncsc21 | 190.271 | 56.039 | 2.3048 | 3 | 0 | 23 | 15.9 |
NN=C(CC#C)CC1=C(Cl)C=NN1 | C#CCC(Cc1[nH]ncc1Cl)=NN | false | CCCC(CC)CC1CCCC1C | c1cn[nH]c1 | 196.641 | 52.3741 | 0.9436 | 3 | 2 | 22 | 67.06 |
CC1C2OCC2(C)OS(=O)(=O)N1N | CC1C2OCC2(C)OS(=O)(=O)N1N | true | CC1C(C)C(C)(C)CC2(C)CCC12 | O=S1(=O)NCC2OCC2O1 | 208.239 | 43.6382 | -1.0169 | 5 | 1 | 25 | 81.86 |
O=C1COCCS(=O)(=O)NC=NC1 | O=C1CN=CNS(=O)(=O)CCOC1 | false | CC1CCCCC(C)(C)CCCC1 | O=C1CN=CNS(=O)(=O)CCOC1 | 206.223 | 46.1075 | -1.4666 | 5 | 1 | 23 | 84.83 |
CC=C1OS(=O)(=O)CC=C1C(C)=C | C=C(C)C1=CCS(=O)(=O)OC1=CC | false | CCC1CC(C)(C)CCC1C(C)C | C=C1C=CCS(=O)(=O)O1 | 200.259 | 51.5258 | 1.7527 | 3 | 0 | 25 | 43.37 |
ClC1=CC=C(CC#C)C2=C1ON=C2 | C#CCc1ccc(Cl)c2oncc12 | false | CCCC1CCC(C)C2CCCC12 | c1ccc2oncc2c1 | 191.617 | 51.556 | 2.6569 | 2 | 0 | 19 | 26.03 |
CC12OC1CCC(C1CO1)S2(=O)=O | CC12OC1CCC(C1CO1)S2(=O)=O | true | CC1(C)C(C2CC2)CCC2CC21C | O=S1(=O)C(C2CO2)CCC2OC21 | 204.247 | 44.9598 | 0.0774 | 4 | 0 | 25 | 59.2 |
N=CN1CCNCC2CN2S1(=O)=O | N=CN1CCNCC2CN2S1(=O)=O | true | CCC1CCCCC2CC2C1(C)C | O=S1(=O)NCCNCC2CN21 | 204.255 | 47.7732 | -1.57233 | 4 | 2 | 25 | 76.27 |
CC1CNC2C1(O)CONS2(=O)=O | CC1CNC2C1(O)CONS2(=O)=O | true | CC1CCC2C(C)(C)CCCC12C | O=S1(=O)NOCC2CCNC21 | 208.239 | 43.912 | -1.8525 | 5 | 3 | 25 | 87.66 |
CC(CO)N1CC(=C)OS(=O)(=O)C1 | C=C1CN(C(C)CO)CS(=O)(=O)O1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | C=C1CNCS(=O)(=O)O1 | 207.251 | 47.2656 | -0.4996 | 5 | 1 | 26 | 66.84 |
CC1C2CC(C2S(C)(=O)=O)N1C=O | CC1C2CC(C2S(C)(=O)=O)N1C=O | true | CCC1C(C)C2CC1C2C(C)(C)C | C1NC2CC1C2 | 203.263 | 47.8918 | -0.3514 | 3 | 0 | 26 | 54.45 |
CCOC(CC1(C)CO1)S(C)(=O)=O | CCOC(CC1(C)CO1)S(C)(=O)=O | true | CCCC(CC1(C)CC1)C(C)(C)C | C1CO1 | 208.279 | 49.2318 | 0.5726 | 4 | 0 | 29 | 55.9 |
CC1C(CC=C)N1C1=CC(N)=NS1 | C=CCC1C(C)N1c1cc(N)ns1 | false | CCCC1C(C)C1C1CCC(C)C1 | c1cc(N2CC2)sn1 | 195.291 | 57.0694 | 1.8785 | 4 | 1 | 26 | 41.92 |
CNN1C(=N)SC(C)=C1C=NOC | CNn1c(C=NOC)c(C)sc1=N | false | CCCCC1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 200.267 | 52.7884 | 0.49109 | 6 | 2 | 25 | 62.4 |
CC1C=CC2=CN3C=C(Cl)C=C3N12 | CC1C=Cc2cn3cc(Cl)cc3n21 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=Cc2cn3cccc3n2C1 | 192.649 | 54.142 | 2.982 | 2 | 0 | 22 | 9.34 |
CCC1OC2=CC(Cl)=C(O)N2N=C1 | CCC1C=Nn2c(cc(Cl)c2O)O1 | false | CCC1CCC2C(C1)CC(C)C2C | C1=Nn2cccc2OC1 | 200.625 | 49.7038 | 1.852 | 4 | 1 | 22 | 46.75 |
CC1CS(=O)(=O)C(CC#C)CC=C1 | C#CCC1CC=CC(C)CS1(=O)=O | false | CCCC1CCCC(C)CC1(C)C | O=S1(=O)CCC=CCC1 | 198.287 | 53.9458 | 1.3891 | 2 | 0 | 27 | 34.14 |
NCC#CCC1=NCS(=O)(=O)N1O | NCC#CCC1=NCS(=O)(=O)N1O | true | CCCCCC1CCC(C)(C)C1C | O=S1(=O)CN=CN1 | 203.223 | 46.2947 | -1.2708 | 5 | 2 | 22 | 95.99 |
CC1(CC(OC=C)S(=O)(=O)C1)C=O | C=COC1CC(C)(C=O)CS1(=O)=O | false | CCCC1CC(C)(CC)CC1(C)C | O=S1(=O)CCCC1 | 204.247 | 47.6448 | 0.4963 | 4 | 0 | 25 | 60.44 |
C=C1CS(=O)(=O)N2CCNCCC12 | C=C1CS(=O)(=O)N2CCNCCC12 | true | CC1CC(C)(C)C2CCCCCC12 | C=C1CS(=O)(=O)N2CCNCCC12 | 202.279 | 50.9075 | -0.4501 | 3 | 1 | 27 | 49.41 |
CCC12CC(C1)N1C(=N)SNC1=N2 | CCC12CC(C1)N1C(=N)SNC1=N2 | true | CCC12CC3CCC(C)C3C(C1)C2 | N=C1SNC2=NC3CC(C3)N12 | 196.279 | 53.7714 | 1.15537 | 4 | 2 | 25 | 51.48 |
CC(CC(=C)C=O)C1=CC(Cl)=CO1 | C=C(C=O)CC(C)c1cc(Cl)co1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ccoc1 | 198.649 | 51.954 | 3.1817 | 2 | 0 | 24 | 30.21 |
COS(=O)(=O)ON(C=N)C1CC1N | COS(=O)(=O)ON(C=N)C1CC1N | true | CCC(CC(C)(C)CC)C1CC1C | C1CC1 | 209.227 | 44.0169 | -1.18213 | 6 | 2 | 24 | 105.71 |
CNNS(=O)(=O)C=CCOC(C)C | CNNS(=O)(=O)C=CCOC(C)C | true | CCCC(C)(C)CCCCC(C)C | 208.283 | 51.3432 | -0.0211 | 4 | 2 | 29 | 67.43 | |
CC1=COC(NNC(=N)CO)=C1Cl | Cc1coc(NNC(=N)CO)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1ccoc1 | 203.629 | 50.0259 | 1.12749 | 4 | 4 | 23 | 81.28 |
C1C2=CSC(N2)=NN=C2C=CC1=N2 | C1=CC2=NN=C3NC(=CS3)CC1=N2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=CC2=NN=C3NC(=CS3)CC1=N2 | 190.231 | 54.8717 | 1.2482 | 5 | 1 | 19 | 49.11 |
C=CC=CC1=C2SC(=O)SN2N=N1 | C=CC=Cc1nnn2sc(=O)sc12 | false | CCCCC1CCC2CC(C)CC12 | O=c1sc2cnnn2s1 | 211.271 | 54.242 | 1.4117 | 6 | 0 | 18 | 47.26 |
CC1OCC(C(O)C=C1)S(C)(=O)=O | CC1C=CC(O)C(S(C)(=O)=O)CO1 | false | CC1CCC(C)C(C(C)(C)C)CC1 | C1=CCOCCC1 | 206.263 | 49.1926 | -0.2646 | 4 | 1 | 27 | 63.6 |
ONS(=O)(=O)C1CCC2(CC12)C=O | O=CC12CCC(S(=O)(=O)NO)C1C2 | false | CCC(C)(C)C1CCC2(CC)CC12 | C1CC2CC2C1 | 205.235 | 43.468 | -0.3374 | 4 | 2 | 24 | 83.47 |
CC1NNC(=O)C2=CSC(=C2)C=C1 | CC1C=Cc2cc(cs2)C(=O)NN1 | false | CC1CCC2CCC(C2)C(C)CC1 | O=C1NNCC=Cc2cc1cs2 | 194.259 | 53.4169 | 1.3978 | 3 | 2 | 23 | 41.13 |
CC1=C(C)C2=C(S1)N1OC=CC1=N2 | Cc1sc2c(nc3ccon32)c1C | false | CC1CC2C3CCCC3CC2C1C | c1cc2nc3ccsc3n2o1 | 192.243 | 52.315 | 2.75884 | 4 | 0 | 21 | 30.44 |
NC1=C(N=CS1)C1C2CC(=O)NC12 | Nc1scnc1C1C2CC(=O)NC21 | false | CC1CC2C(C1)C2C1CCCC1C | O=C1CC2C(N1)C2c1cscn1 | 195.247 | 49.3051 | 0.3272 | 4 | 2 | 22 | 68.01 |
CC1=NOCC1(C)C1=NSNC1=O | CC1=NOCC1(C)c1ns[nH]c1=O | false | CC1CCCC1C1(C)CCCC1C | O=c1[nH]snc1C1C=NOC1 | 199.235 | 49.1477 | 0.4952 | 5 | 1 | 22 | 67.34 |
CCC(C1CCNC1)C1=NN=NS1 | CCC(c1nnns1)C1CCNC1 | false | CCC(C1CCCC1)C1CCCC1 | C1CC(Cc2nnns2)CN1 | 198.295 | 51.7127 | 1.0362 | 5 | 1 | 27 | 50.7 |
CC1=C(Cl)C=CN=C1C1COC=C1 | Cc1c(Cl)ccnc1C1C=COC1 | false | CC1CCCC(C2CCCC2)C1C | C1=CC(c2ccccn2)CO1 | 195.649 | 51.817 | 2.67092 | 2 | 0 | 23 | 22.12 |
O=S1(=O)OCC2=CN=CNCC2=C1 | O=S1(=O)C=C2CNC=NC=C2CO1 | false | CC1(C)CCC2CCCCCC2C1 | O=S1(=O)C=C2CNC=NC=C2CO1 | 200.219 | 47.5325 | -0.2543 | 5 | 1 | 21 | 67.76 |
CCNS(=O)(=O)C(O)(CC)C1CN1 | CCNS(=O)(=O)C(O)(CC)C1CN1 | true | CCCC(C)(C)C(C)(CC)C1CC1 | C1CN1 | 208.283 | 49.628 | -1.0039 | 4 | 3 | 29 | 88.34 |
ON1CC2CC2C(CC#C)NC1=S | C#CCC1NC(=S)N(O)CC2CC21 | false | CCCC1CC(C)C(C)CC2CC12 | S=C1NCC2CC2CN1 | 196.275 | 53.0612 | 0.5937 | 2 | 2 | 25 | 35.5 |
CC1CCN(O)C(=S)N(N)C1CO | CC1CCN(O)C(=S)N(N)C1CO | true | CCC1C(C)CCC(C)C(C)C1C | S=C1NCCCCN1 | 205.283 | 51.7717 | -0.4611 | 4 | 3 | 28 | 72.96 |
ON=C1CC(CNS1(=O)=O)OC=C | C=COC1CNS(=O)(=O)C(=NO)C1 | false | CCCC1CCC(C)(C)C(CC)C1 | N=C1CCCNS1(=O)=O | 206.223 | 45.831 | -0.3741 | 5 | 2 | 23 | 87.99 |
O=S1(=O)C2CC2C=CC11NCC=C1 | O=S1(=O)C2CC2C=CC12C=CCN2 | false | CC1(C)C2CC2CCC12CCCC2 | O=S1(=O)C2CC2C=CC12C=CCN2 | 197.259 | 49.8285 | 0.2152 | 3 | 1 | 24 | 46.17 |
CCN1CC(NC)C(N)CNC1=S | CCN1CC(NC)C(N)CNC1=S | true | CCC1CC(CC)C(C)CCC1C | S=C1NCCCCN1 | 202.327 | 58.6708 | -0.8883 | 3 | 3 | 31 | 53.32 |
N#CC1=CSC2=NC3=C(C=CS3)N12 | N#Cc1csc2nc3sccc3n12 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c(nc3sccn32)s1 | 205.267 | 53.167 | 2.48218 | 5 | 0 | 16 | 41.09 |
C=CCCCOC1=C2OCC2=NS1 | C=CCCCOc1snc2c1OC2 | false | CCCCCCC1CCC2CCC12 | c1snc2c1OC2 | 197.259 | 51.372 | 2.3805 | 4 | 0 | 24 | 31.35 |
ON1CC2(CC2C#N)C2CN2C1=S | N#CC1CC12CN(O)C(=S)N1CC12 | false | CCC1CC12CC(C)C(C)C1CC12 | S=C1NCC2(CC2)C2CN12 | 195.247 | 47.7375 | 0.19018 | 3 | 1 | 22 | 50.27 |
CCC1=C(C)C2=C(S1)C(SN2)=NN | CCc1sc2c(=NN)s[nH]c2c1C | false | CCC1CC2C(CC)CCC2C1C | N=c1s[nH]c2ccsc12 | 213.331 | 57.9181 | 1.93612 | 4 | 2 | 24 | 54.17 |
C=CNS(=O)(=O)C=C1N=CN2CC12 | C=CNS(=O)(=O)C=C1N=CN2CC12 | true | CCCC(C)(C)CC1CCC2CC21 | C=C1N=CN2CC12 | 199.235 | 49.3215 | -0.3832 | 4 | 1 | 22 | 61.54 |
CC1C2OCC3=C(C12)N(O)SC3=O | CC1C2OCc3c(n(O)sc3=O)C12 | false | CC1CC(C)C2C1CCC1C(C)C12 | O=c1s[nH]c2c1COC1CC21 | 199.231 | 46.2455 | 0.7792 | 5 | 1 | 22 | 51.46 |
O=C1C=COC11CNC2=C1SN=C2 | O=C1C=COC12CNc1cnsc12 | false | CC1CCCC12CCC1CCCC12 | O=C1C=COC12CNc1cnsc12 | 194.215 | 47.5137 | 0.8769 | 5 | 1 | 19 | 51.22 |
CC(OC1=CC(=C)OS1(=O)=O)C=O | C=C1C=C(OC(C)C=O)S(=O)(=O)O1 | false | CCC(C)CC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)O1 | 204.203 | 43.8388 | 0.3055 | 5 | 0 | 21 | 69.67 |
CON=C(CN1SC=CC1=O)C#N | CON=C(C#N)Cn1sccc1=O | false | CCCC(CC)CC1CCCC1C | O=c1ccs[nH]1 | 197.219 | 48.636 | 0.43578 | 6 | 0 | 20 | 67.38 |
CC1NN=CCCC2=NC1=C(O)S2 | CC1NN=CCCc2nc1c(O)s2 | false | CC1CCCCCC2CC(C)C1C2 | C1=NNCc2csc(n2)CC1 | 197.263 | 52.1425 | 1.4313 | 5 | 2 | 24 | 57.51 |
C=CC1CN2CC2S(=O)(=O)NN=C1 | C=CC1C=NNS(=O)(=O)C2CN2C1 | false | CCC1CCCC(C)(C)C2CC2C1 | O=S1(=O)NN=CCCN2CC21 | 201.251 | 49.5955 | -0.6509 | 4 | 1 | 24 | 61.54 |
O=CC(=C1C=NC=N1)S(=O)(=O)C=O | O=CC(=C1C=NC=N1)S(=O)(=O)C=O | true | CCC(C1CCCC1)C(C)(C)CC | C=C1C=NC=N1 | 200.175 | 45.7443 | -0.8854 | 6 | 0 | 17 | 93 |
CCN(C)C(CS(C)(=O)=O)C(O)=O | CCN(C)C(CS(C)(=O)=O)C(=O)O | false | CCC(C)C(CC(C)(C)C)C(C)C | 209.267 | 49.4386 | -0.5641 | 4 | 1 | 28 | 74.68 | |
CC1C(=O)C2C(O)C(N2C)S1(=O)=O | CC1C(=O)C2C(O)C(N2C)S1(=O)=O | true | CC1C2C(C)C(C2C)C(C)(C)C1C | O=C1CS(=O)(=O)C2CC1N2 | 205.235 | 44.7346 | -1.6266 | 5 | 1 | 24 | 74.68 |
CC1C(=C)OC2(CCC=C2)S1(=O)=O | C=C1OC2(C=CCC2)S(=O)(=O)C1C | false | CC1CC2(CCCC2)C(C)(C)C1C | C=C1CS(=O)(=O)C2(C=CCC2)O1 | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
OC1=C2OC3(C=NN4CC34)C2=NS1 | Oc1snc2c1OC21C=NN2CC21 | false | CC1CCC2C1CC21CCC2CC21 | C1=NN2CC2C12Oc1csnc12 | 195.203 | 45.0708 | 0.12 | 6 | 1 | 18 | 57.72 |
CC1CONC=CC2=CSC(C)=C12 | Cc1scc2c1C(C)CONC=C2 | false | CC1CCCCCC2CCC(C)C12 | C1=Cc2cscc2CCON1 | 195.287 | 55.5927 | 2.66552 | 3 | 1 | 26 | 21.26 |
CC1ON=CCC2=C(CO)SC=C12 | CC1ON=CCc2c1csc2CO | false | CCC1CCC2C(C)CCCCC12 | C1=NOCc2cscc2C1 | 197.259 | 51.9378 | 1.8599 | 4 | 1 | 24 | 41.82 |
CNN(C)S(=O)(=O)C1(C)OC1C=O | CNN(C)S(=O)(=O)C1(C)OC1C=O | true | CCC(C)C(C)(C)C1(C)CC1CC | C1CO1 | 208.239 | 45.0845 | -1.3037 | 5 | 1 | 25 | 79.01 |
CCOC1=C(Cl)C(=CN1)C#CC#C | C#CC#Cc1c[nH]c(OCC)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cc[nH]c1 | 193.633 | 52.6827 | 2.0515 | 1 | 1 | 21 | 25.02 |
NC12CC3CC1OC3S(=O)(=O)OC2 | NC12COS(=O)(=O)C3OC1CC3C2 | false | CC1(C)CCC2(C)CC3CC2CC31 | O=S1(=O)OCC2CC3CC2OC31 | 205.235 | 43.1752 | -0.8212 | 5 | 1 | 24 | 78.62 |
COC(=N)NC(=S)NN=CC=CC | CC=CC=NNC(=S)NC(=N)OC | false | CCCCCCC(C)CC(C)CC | 200.267 | 56.9111 | 0.59357 | 4 | 3 | 25 | 69.5 | |
CCC1CN(N)C(=S)N2CCCN12 | CCC1CN(N)C(=S)N2CCCN12 | true | CCC1CC(C)C(C)C2CCCC12 | S=C1NCCN2CCCN12 | 200.311 | 55.5994 | 0.1619 | 3 | 1 | 29 | 35.74 |
N=C1SC=C2C=CC=CCC(=N)N12 | N=C1CC=CC=Cc2csc(=N)n21 | false | CC1CCCCCC2CCC(C)C12 | N=C1CC=CC=Cc2csc(=N)n21 | 191.259 | 54.0794 | 1.82754 | 4 | 2 | 22 | 52.63 |
CCC1=CN2C=C(OC2=C1Cl)C=O | CCc1cn2cc(C=O)oc2c1Cl | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2occn2c1 | 197.621 | 49.4385 | 2.5606 | 3 | 0 | 21 | 34.62 |
ON1CC2C(C=CC#N)N2NC1=S | N#CC=CC1C2CN(O)C(=S)NN12 | false | CCCCC1C2CC(C)C(C)CC12 | S=C1NCC2CN2N1 | 196.235 | 48.3942 | -0.38672 | 4 | 2 | 21 | 62.3 |
CC1(O)C2CC(C2NC=O)S1(=O)=O | CC1(O)C2CC(C2NC=O)S1(=O)=O | true | CCCC1C2CC1C(C)(C)C2(C)C | O=S1(=O)CC2CC1C2 | 205.235 | 44.4263 | -1.3736 | 4 | 2 | 24 | 83.47 |
NN(C(N)=S)C12COC=C1OC=C2 | NC(=S)N(N)C12C=COC1=COC2 | false | CC(C)C(C)C12CCCC1CCC2 | C1=CC2COC=C2O1 | 199.235 | 49.8028 | -0.44 | 4 | 2 | 22 | 73.74 |
CC1=NC2=CCC=C2N(N1)C(N)=S | CC1=NC2=CCC=C2N(C(N)=S)N1 | false | CC1CC2CCCC2C(C(C)C)C1 | C1=NC2=CCC=C2NN1 | 194.263 | 55.6521 | 0.6401 | 3 | 2 | 23 | 53.65 |
CC1(C)CCN2C(=N)SC=C2CC1 | CC1(C)CCc2csc(=N)n2CC1 | false | CC1CCC2CCC(C)(C)CCC12 | N=c1scc2n1CCCCC2 | 196.319 | 54.8827 | 2.39157 | 3 | 1 | 29 | 28.78 |
NN=CC1=C2OCC(C#C)C2=CS1 | C#CC1COc2c1csc2C=NN | false | CCCC1CCC2C(CC)CCC12 | c1scc2c1CCO2 | 192.243 | 53.1694 | 1.1499 | 4 | 1 | 21 | 47.61 |
O=COC1=NNC2C(C1)NS2(=O)=O | O=COC1=NNC2C(C1)NS2(=O)=O | true | CCCC1CCC2C(C1)CC2(C)C | O=S1(=O)NC2CC=NNC21 | 205.195 | 41.9682 | -1.9061 | 6 | 2 | 20 | 96.86 |
CC(=C)S(=O)(=O)C1=C(OC=N1)C#C | C#Cc1ocnc1S(=O)(=O)C(=C)C | false | CCC1CCCC1C(C)(C)C(C)C | c1cocn1 | 197.215 | 46.4378 | 0.9632 | 4 | 0 | 20 | 60.17 |
C=NN1CC(C2CNC2=O)S1(=O)=O | C=NN1CC(C2CNC2=O)S1(=O)=O | true | CCC1CC(C2CCC2C)C1(C)C | O=C1NCC1C1CNS1(=O)=O | 203.223 | 45.4625 | -1.638 | 4 | 1 | 22 | 78.84 |
NC12COCC1NC(=S)N(C2)C=C | C=CN1CC2(N)COCC2NC1=S | false | CCC1CC2(C)CCCC2CC1C | S=C1NCC2COCC2N1 | 199.279 | 54.1621 | -0.5837 | 3 | 2 | 26 | 50.52 |
CNC(NO)=NC1=C(C)C(Cl)=CO1 | CNC(=Nc1occ(Cl)c1C)NO | false | CCC(CC)CC1CCC(C)C1C | c1ccoc1 | 203.629 | 49.5319 | 1.42712 | 3 | 3 | 23 | 69.79 |
CC12CN(NC1CC2O)C(=S)NN | CC12CN(C(=S)NN)NC1CC2O | false | CCC(C)C1CC2CC(C)C2(C)C1 | C1CC2NNCC12 | 202.283 | 52.2816 | -1.3057 | 4 | 4 | 27 | 73.55 |
NC12CC3CC(OS(=O)(=O)C13)C2=C | C=C1C2CC3CC1(N)C3S(=O)(=O)O2 | false | CC1C2CC3CC1(C)C3C(C)(C)C2 | C=C1C2CC3CC1C3S(=O)(=O)O2 | 201.247 | 46.3632 | -0.2391 | 4 | 1 | 24 | 69.39 |
CCC1=C(Cl)C(N)=CC(C)=C1CN | CCc1c(Cl)c(N)cc(C)c1CN | false | CCC1C(C)CC(C)C(C)C1CC | c1ccccc1 | 198.697 | 57.8708 | 2.25172 | 2 | 2 | 28 | 52.04 |
CC1OC1CCOC(=O)NC(N)=S | CC1OC1CCOC(=O)NC(N)=S | true | CC(C)CC(C)CCCC1CC1C | C1CO1 | 204.251 | 50.2211 | 0.1336 | 4 | 2 | 25 | 76.88 |
CC1CC1S(=O)(=O)C#CC(=O)CO | CC1CC1S(=O)(=O)C#CC(=O)CO | true | CCC(C)CCC(C)(C)C1CC1C | C1CC1 | 202.231 | 46.3576 | -0.6681 | 4 | 1 | 23 | 71.44 |
CC(=C)C=C(C)OC1=CSC(=O)N1 | C=C(C)C=C(C)Oc1csc(=O)[nH]1 | false | CC(C)CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 197.259 | 54.1387 | 2.2951 | 3 | 1 | 24 | 42.09 |
CS(=O)(=O)OC(=N)N1C2CC=CC12 | CS(=O)(=O)OC(=N)N1C2C=CCC21 | false | CC(CC(C)(C)C)C1C2CCCC21 | C1=CC2NC2C1 | 202.235 | 46.8275 | -0.08993 | 4 | 1 | 23 | 70.23 |
COCC(C)C1=CSN(O)C1=NN | COCC(C)c1csn(O)c1=NN | false | CCCC(C)C1CCC(C)C1CC | N=c1ccs[nH]1 | 203.267 | 49.5349 | 0.3112 | 6 | 2 | 26 | 72.77 |
ON=CC(=CCC=C)C1=NSC=N1 | C=CCC=C(C=NO)c1ncsn1 | false | CCCCC(CCC)C1CCCC1 | c1ncsn1 | 195.247 | 52.9785 | 1.9576 | 5 | 1 | 22 | 58.37 |
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