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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CON1N=C(OC)C(Cl)=C1CCO | COc1nn(OC)c(CCO)c1Cl | false | CCCC1C(CC)CC(CC)C1C | c1cn[nH]c1 | 206.629 | 47.0828 | 0.1383 | 5 | 1 | 24 | 56.51 |
ClC1=C2OCC=CCC(=N)N2C=C1 | N=C1CC=CCOc2c(Cl)ccn21 | false | CC1CCC2C(C)CCCCCC12 | N=C1CC=CCOc2cccn21 | 196.637 | 51.8187 | 2.30557 | 3 | 1 | 22 | 38.01 |
CCN1C2COC2C2(CC2)S1(=O)=O | CCN1C2COC2C2(CC2)S1(=O)=O | true | CCC1C2CCC2C2(CC2)C1(C)C | O=S1(=O)NC2COC2C12CC2 | 203.263 | 46.7928 | -0.0483 | 3 | 0 | 26 | 46.61 |
CN1C(C(C=O)C#C)C2=NSN=C12 | C#CC(C=O)C1c2nsnc2N1C | false | CCC(CC)C1C(C)C2CCCC21 | C1Nc2nsnc21 | 193.231 | 49.44 | 0.4773 | 5 | 0 | 20 | 46.09 |
OCCN1CC2(CNC2)ONC1=S | OCCN1CC2(CNC2)ONC1=S | true | CCCC1CC2(CCC2)CCC1C | S=C1NCC2(CNC2)ON1 | 203.267 | 51.0782 | -1.5576 | 4 | 3 | 26 | 56.76 |
CC1=CS(=O)(=O)C2ON=CC2CC1 | CC1=CS(=O)(=O)C2ON=CC2CC1 | true | CC1CCC2CCCC2C(C)(C)C1 | O=S1(=O)C=CCCC2C=NOC21 | 201.247 | 48.7658 | 1.0571 | 4 | 0 | 24 | 55.73 |
NNC(=N)OC1=C(N)C=CC=C1Cl | N=C(NN)Oc1c(N)cccc1Cl | false | CCC(C)CC1C(C)CCCC1C | c1ccccc1 | 200.629 | 51.5422 | 0.69907 | 4 | 4 | 22 | 97.15 |
NCC1=C(C(Cl)=CN1)C1=NSN=C1 | NCc1[nH]cc(Cl)c1-c1cnsn1 | false | CCC1CCC(C)C1C1CCCC1 | c1cc(-c2cnsn2)c[nH]1 | 214.681 | 52.5971 | 1.6453 | 4 | 2 | 20 | 67.59 |
NCC1C2=NC(=N)SN2CC11CO1 | N=c1nc2n(s1)CC1(CO1)C2CN | false | CCC1C2CC(C)CC2CC12CC2 | N=c1nc2n(s1)CC1(CO1)C2 | 198.251 | 46.4371 | -0.75103 | 6 | 2 | 23 | 80.22 |
C=NN1C2=C(SN=C2)C=CCC1=N | C=NN1C(=N)CC=Cc2sncc21 | false | CCC1C(C)CCCC2CCCC21 | N=C1CC=Cc2sncc2N1 | 192.247 | 55.5197 | 1.95927 | 4 | 1 | 21 | 52.34 |
ON=CC1=C(CNNC=O)C=CS1 | O=CNNCc1ccsc1C=NO | false | CCCCCC1CCCC1CCC | c1ccsc1 | 199.235 | 49.7389 | 0.3068 | 5 | 3 | 22 | 73.72 |
OCC1(O)C(NC=N)C2=NSC=C12 | N=CNC1c2nscc2C1(O)CO | false | CCCC1C2CCCC2C1(C)CC | c1snc2c1CC2 | 199.235 | 47.757 | -0.42563 | 5 | 4 | 22 | 89.23 |
CC(CC1=NN=CS1)C1CN(C)C1 | CC(Cc1nncs1)C1CN(C)C1 | false | CC1CC(C(C)CC2CCCC2)C1 | c1nnc(CCC2CNC2)s1 | 197.307 | 53.764 | 1.2783 | 4 | 0 | 28 | 29.02 |
CC(=NO)N1C(=O)SC(N)=C1C=C | C=Cc1c(N)sc(=O)n1C(C)=NO | false | CCC(C)C1C(C)CC(C)C1CC | O=c1[nH]ccs1 | 199.235 | 53.3759 | 0.7907 | 6 | 2 | 22 | 80.61 |
CC1CC1C(C)=CNC(=S)NC=C | C=CNC(=S)NC=C(C)C1CC1C | false | CCCC(C)CCC(C)C1CC1C | C1CC1 | 196.319 | 60.0944 | 2.1538 | 1 | 2 | 29 | 24.06 |
NC1CC=CC(CS(O)(=O)=O)C1N | NC1CC=CC(CS(=O)(=O)O)C1N | false | CC1CCCC(CC(C)(C)C)C1C | C1=CCCCC1 | 206.267 | 49.6134 | -0.8951 | 4 | 3 | 27 | 106.41 |
NC(=S)N1OC(CCC1=O)C1CC1 | NC(=S)N1OC(C2CC2)CCC1=O | false | CC(C)C1CC(C2CC2)CCC1C | O=C1CCC(C2CC2)ON1 | 200.263 | 50.4624 | 0.5626 | 3 | 1 | 25 | 55.56 |
CC1CC2=CC(Cl)=C(N2O1)C(O)=O | CC1Cc2cc(Cl)c(C(=O)O)n2O1 | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2n(c1)OCC2 | 201.609 | 46.1473 | 1.2129 | 3 | 1 | 21 | 51.46 |
NC1=NN=C2OC(CC12)S(O)(=O)=O | NC1=NN=C2OC(S(=O)(=O)O)CC12 | false | CC1CCC2CC(C(C)(C)C)CC12 | C1=NN=C2OCCC12 | 205.195 | 43.586 | -1.0789 | 6 | 2 | 20 | 114.34 |
N=C1NCCC2=C(SN=C2)C2OC12 | N=C1NCCc2cnsc2C2OC12 | false | CC1CCCC2CCCC2C2CC12 | N=C1NCCc2cnsc2C2OC12 | 195.247 | 49.1614 | 0.70597 | 4 | 2 | 22 | 61.3 |
O=CC1C2OC2S(=O)(=O)N1CC#C | C#CCN1C(C=O)C2OC2S1(=O)=O | false | CCCC1C(CC)C2CC2C1(C)C | O=S1(=O)NCC2OC21 | 201.203 | 42.9718 | -1.4426 | 4 | 0 | 20 | 66.98 |
ClC1=C(ON2C(=NN=C12)C#C)C#N | C#Cc1nnc2c(Cl)c(C#N)on12 | false | CCC1CC2C(CC)CCC2C1C | c1cc2nncn2o1 | 192.565 | 42.913 | 0.82868 | 5 | 0 | 14 | 67.12 |
CC(C)(C#C)C1N(CS1(=O)=O)C=O | C#CC(C)(C)C1N(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1C(C)(C)CC | O=S1(=O)CNC1 | 201.247 | 48.0918 | -0.1838 | 3 | 0 | 24 | 54.45 |
COC1C(C=C)C1C1=C(Cl)C=NS1 | C=CC1C(OC)C1c1sncc1Cl | false | CCC1C(CC)C1C1CCCC1C | c1cc(C2CC2)sn1 | 215.705 | 54.349 | 2.7109 | 3 | 0 | 23 | 22.12 |
OCCCOCS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)COCCCO | false | CCCCCCC(C)(C)C(C)CC | 210.251 | 47.6674 | -0.7363 | 5 | 2 | 27 | 83.83 | |
COC1=C(C)OC=CS(=O)(=O)C1O | COC1=C(C)OC=CS(=O)(=O)C1O | true | CCC1C(C)CCCC(C)(C)C1C | O=S1(=O)C=COC=CC1 | 206.219 | 44.8606 | 0.0989 | 5 | 1 | 23 | 72.83 |
CNC(=S)N1C2CC(C1C)S2(=O)=O | CNC(=S)N1C(C)C2CC1S2(=O)=O | false | CCC(C)C1C(C)C2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 220.319 | 54.0715 | -0.292 | 3 | 1 | 25 | 49.41 |
CCC=NOCC1=CC(O)=C(C)S1 | CCC=NOCc1cc(O)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 199.275 | 54.2928 | 2.67452 | 4 | 1 | 26 | 41.82 |
ClC1=CSC(COCC=O)=C1C=C | C=Cc1c(Cl)csc1COCC=O | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 216.689 | 55.14 | 2.76 | 3 | 0 | 22 | 26.3 |
CC1CC2NC2CCC2=C1C=CS2 | CC1CC2NC2CCc2sccc21 | false | CC1CC2CC2CCC2CCCC12 | c1cc2c(s1)CCC1NC1CC2 | 193.315 | 56.3837 | 2.5283 | 2 | 1 | 28 | 21.94 |
NC1COC2=C(OC=C)SN=C2C1 | C=COc1snc2c1OCC(N)C2 | false | CCCC1CCC2CC(C)CCC12 | c1snc2c1OCCC2 | 198.247 | 50.1134 | 0.9276 | 5 | 1 | 23 | 57.37 |
CC1=C2CC(O)CC=NN=C(N2)S1 | CC1=C2CC(O)CC=NN=C(N2)S1 | true | CC1CCCCC2CC(C)C(C1)C2 | C1=NN=C2NC(=CS2)CCC1 | 197.263 | 54.5945 | 1.0508 | 5 | 2 | 24 | 56.98 |
CC1=CC2CC2C2=C(NC1)SC=C2 | CC1=CC2CC2c2ccsc2NC1 | false | CC1CCC2CCCC2C2CC2C1 | C1=CC2CC2c2ccsc2NC1 | 191.299 | 57.4137 | 3.2234 | 2 | 1 | 26 | 12.03 |
ON(CC(O)=O)C(=S)NC=CC#C | C#CC=CNC(=S)N(O)CC(=O)O | false | CCCCCC(C)C(C)CC(C)C | 200.219 | 49.835 | -0.2164 | 3 | 3 | 21 | 72.8 | |
CN(C)C1=NN(O)S(=O)(=O)C1=CO | CN(C)C1=NN(O)S(=O)(=O)C1=CO | true | CCC1C(C(C)C)CC(C)C1(C)C | C=C1C=NNS1(=O)=O | 207.211 | 44.3791 | -0.7045 | 6 | 2 | 22 | 93.44 |
NC1C2CCC1OC1=C(O2)SN=C1 | NC1C2CCC1Oc1sncc1O2 | false | CC1C2CCC1CC1CCCC1C2 | c1nsc2c1OC1CCC(C1)O2 | 198.247 | 48.1554 | 0.7726 | 5 | 1 | 23 | 57.37 |
CC1=NSC=C1C1CC1C(=O)C=C | C=CC(=O)C1CC1c1csnc1C | false | CCC(C)C1CC1C1CCCC1C | c1nscc1C1CC1 | 193.271 | 52.903 | 2.31012 | 3 | 0 | 24 | 29.96 |
O=C1CC2=CS(=O)(=O)OC2CC=C1 | O=C1C=CCC2OS(=O)(=O)C=C2C1 | false | CC1CCCC2CC(C)(C)CC2C1 | O=C1C=CCC2OS(=O)(=O)C=C2C1 | 200.215 | 45.2568 | 0.518 | 4 | 0 | 21 | 60.44 |
O=S(=O)(OC=CC1CC1C#N)C#C | C#CS(=O)(=O)OC=CC1CC1C#N | false | CCC1CC1CCCC(C)(C)CC | C1CC1 | 197.215 | 45.1878 | 0.59688 | 4 | 0 | 20 | 67.16 |
CCCC(CC=C)C1=C(Cl)C=NS1 | C=CCC(CCC)c1sncc1Cl | false | CCCC(CCC)C1CCCC1C | c1cnsc1 | 215.749 | 59.587 | 4.2563 | 2 | 0 | 27 | 12.89 |
CNC(=N)C(OC)C1=C(C)N=CS1 | CNC(=N)C(OC)c1scnc1C | false | CCC(C)C(CC)C1CCCC1C | c1cscn1 | 199.279 | 53.3874 | 1.33569 | 4 | 2 | 26 | 58 |
OCC(=NO)N1C(=C)CCNC1=S | C=C1CCNC(=S)N1C(CO)=NO | false | CCC(CC)C1C(C)CCCC1C | C=C1CCNC(=S)N1 | 201.251 | 52.504 | -0.1397 | 4 | 3 | 24 | 68.09 |
O=CC1C2CCCC22OC2S1(=O)=O | O=CC1C2CCCC23OC3S1(=O)=O | false | CCC1C2CCCC23CC3C1(C)C | O=S1(=O)CC2CCCC23OC31 | 202.231 | 43.7168 | -0.1225 | 4 | 0 | 23 | 63.74 |
C=C1CC2CC(C3CN3)N2C(=S)N1 | C=C1CC2CC(C3CN3)N2C(=S)N1 | true | CC1CC(C)C2C(C1)CC2C1CC1 | C=C1CC2CC(C3CN3)N2C(=S)N1 | 195.291 | 55.3134 | 0.193 | 2 | 2 | 26 | 37.21 |
CC1=NC(CC2OC2C=NO)=CS1 | Cc1nc(CC2OC2C=NO)cs1 | false | CCCC1CC1CC1CCC(C)C1 | c1nc(CC2CO2)cs1 | 198.247 | 49.4945 | 1.22142 | 5 | 1 | 23 | 58.01 |
O=S1(=O)C=NNC2CC3CCOC123 | O=S1(=O)C=NNC2CC3CCOC321 | false | CC1(C)CCCC2CC3CCCC231 | O=S1(=O)C=NNC2CC3CCOC321 | 202.235 | 45.7425 | -0.5472 | 5 | 1 | 23 | 67.76 |
CC(C1=CC(N)=CO1)S(=O)(=O)NO | CC(c1cc(N)co1)S(=O)(=O)NO | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1ccoc1 | 206.223 | 45.3774 | 0.2314 | 5 | 3 | 23 | 105.56 |
CNC(=S)NOC1=C(O)C=C(C)N1 | CNC(=S)NOc1[nH]c(C)cc1O | false | CCC(C)CCC1CC(C)CC1C | c1cc[nH]c1 | 201.251 | 52.6159 | 0.41642 | 3 | 4 | 24 | 69.31 |
NS(=O)(=O)CCC1=CN(NC1)C=N | N=CN1C=C(CCS(N)(=O)=O)CN1 | false | CCC1CCC(CCC(C)(C)C)C1 | C1=CNNC1 | 204.255 | 49.2996 | -1.02383 | 4 | 3 | 25 | 99.28 |
CCC12CC1(NC(=S)N2N=C)C=O | C=NN1C(=S)NC2(C=O)CC12CC | false | CCC1C(C)CC2(CC)CC12CC | S=C1NC2CC2N1 | 197.263 | 53.5557 | 0.2823 | 3 | 1 | 24 | 44.7 |
NCC1=NC2=C(S1)C1CC2C(=C)C1 | C=C1CC2CC1c1nc(CN)sc12 | false | CCC1CC2C3CC(C)C(C3)C2C1 | C=C1CC2CC1c1ncsc12 | 192.287 | 53.8614 | 2.1326 | 3 | 1 | 25 | 38.91 |
N=C1NOC2CNC3C12OS3(=O)=O | N=C1NOC2CNC3C12OS3(=O)=O | true | CC1CCC2CCC3C(C)(C)CC123 | N=C1NOC2CNC3C12OS3(=O)=O | 205.195 | 40.2619 | -2.10483 | 6 | 3 | 20 | 100.51 |
ON=CCC=CN1C=C(Cl)C(Cl)=C1 | ON=CCC=Cn1cc(Cl)c(Cl)c1 | false | CCCCCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 219.071 | 54.6775 | 3.1157 | 3 | 1 | 21 | 37.52 |
NC(=S)N1CCC(CNC=O)N=C1 | NC(=S)N1C=NC(CNC=O)CC1 | false | CCCCC1CCC(C(C)C)CC1 | C1=NCCCN1 | 200.267 | 54.4551 | -0.9214 | 3 | 2 | 25 | 70.72 |
NC(=N)N1CC(O)C1S(=O)(=O)CO | N=C(N)N1CC(O)C1S(=O)(=O)CO | false | CCC(C)(C)C1C(C)CC1C(C)C | C1CNC1 | 209.227 | 44.4205 | -2.75293 | 5 | 4 | 24 | 127.71 |
O=CN1CCOC2=C1C=NS2(=O)=O | O=CN1CCOC2=C1C=NS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)N=CC2=C1OCCN2 | 202.191 | 43.1598 | -0.9417 | 4 | 0 | 19 | 76.04 |
CC1(CC(=C)CO1)C1=CC(Cl)=CS1 | C=C1COC(C)(c2cc(Cl)cs2)C1 | false | CC1CCC(C2(C)CCC(C)C2)C1 | C=C1COC(c2cccs2)C1 | 214.717 | 56.39 | 3.5932 | 2 | 0 | 24 | 9.23 |
NC1=NC(NC=O)=C(CC2CC2)S1 | Nc1nc(NC=O)c(CC2CC2)s1 | false | CCCC1CC(C)CC1CC1CC1 | c1ncc(CC2CC2)s1 | 197.263 | 52.6411 | 1.2461 | 4 | 2 | 24 | 68.01 |
NN=CC1=CN=C2OC=C(Cl)C=C12 | NN=Cc1cnc2occ(Cl)cc1-2 | false | CCCC1CCC2CCC(C)CC12 | c1coc2nccc-2c1 | 195.609 | 49.9164 | 1.7254 | 4 | 1 | 19 | 64.41 |
ON1C=C(Cl)C=C1C1=CC=C(O)O1 | Oc1ccc(-c2cc(Cl)cn2O)o1 | false | CC1CCC(C2CC(C)CC2C)C1 | c1c[nH]c(-c2ccco2)c1 | 199.593 | 45.9933 | 2.3444 | 4 | 2 | 19 | 58.53 |
CC(N)CNC1CC2=C1C(=N)SN2 | CC(N)CNC1Cc2[nH]sc(=N)c21 | false | CC(C)CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 198.295 | 52.6215 | 0.08967 | 4 | 4 | 27 | 77.69 |
CN=C1NC(=S)N(C)S(=O)(=O)C1=C | C=C1C(=NC)NC(=S)N(C)S1(=O)=O | false | CCC1CC(C)C(C)C(C)(C)C1C | C=C1C(=N)NC(=S)NS1(=O)=O | 219.291 | 54.9155 | -0.3219 | 4 | 1 | 22 | 61.77 |
CC1=CC(=NN=N1)C1=NSC(O)=C1 | Cc1cc(-c2cc(O)sn2)nnn1 | false | CC1CCCC(C2CCC(C)C2)C1 | c1cc(-c2ccsn2)nnn1 | 194.219 | 47.3368 | 1.00912 | 6 | 1 | 19 | 71.79 |
CCNC1=C(C)N2CC=CC2=C1Cl | CCNc1c(Cl)c2n(c1C)CC=C2 | false | CCCC1C(C)C2CCCC2C1C | C1=Cc2cccn2C1 | 196.681 | 57.3767 | 2.90852 | 2 | 1 | 26 | 16.96 |
CC=C1N(C=N)N=CC(C)S1(=O)=O | CC=C1N(C=N)N=CC(C)S1(=O)=O | true | CCC1CCC(C)C(C)(C)C1CC | C=C1NN=CCS1(=O)=O | 201.251 | 51.2535 | 0.55947 | 4 | 1 | 24 | 73.59 |
NC(=N)C(O)C=CCS(=O)(=O)C#C | C#CS(=O)(=O)CC=CC(O)C(=N)N | false | CCC(C)(C)CCCC(C)C(C)C | 202.235 | 49.6807 | -1.15503 | 4 | 3 | 23 | 104.24 | |
CC(C)C1CCC(C(C)=C)S1(=O)=O | C=C(C)C1CCC(C(C)C)S1(=O)=O | false | CC(C)C1CCC(C(C)C)C1(C)C | O=S1(=O)CCCC1 | 202.319 | 55.3818 | 2.1643 | 2 | 0 | 31 | 34.14 |
CCNCC1=C(Cl)C(O)=C(C)N1O | CCNCc1c(Cl)c(O)c(C)n1O | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 204.657 | 50.409 | 1.50232 | 4 | 3 | 26 | 57.42 |
COC1C2CN2S(=O)(=O)CC11CO1 | COC1C2CN2S(=O)(=O)CC12CO2 | false | CCC1C2CC2C(C)(C)CC12CC2 | O=S1(=O)CC2(CO2)CC2CN21 | 205.235 | 43.7608 | -1.202 | 4 | 0 | 24 | 58.91 |
CC(C#CC=NO)C1=CSC=C1N | CC(C#CC=NO)c1cscc1N | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 194.259 | 55.2009 | 1.8972 | 4 | 2 | 23 | 58.61 |
O=COCC1C=NN2C(=O)SC=C12 | O=COCC1C=Nn2c1csc2=O | false | CCCCC1CCC2C(C)CCC12 | O=c1scc2n1N=CC2 | 198.203 | 47.226 | 0.0139 | 6 | 0 | 19 | 60.66 |
CCC1=NSC(=C1)C(=NNC)C#C | C#CC(=NNC)c1cc(CC)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 193.275 | 55.9217 | 1.2622 | 4 | 1 | 24 | 37.28 |
NC1=NN=C(S1)C1CCC(O)C1O | Nc1nnc(C2CCC(O)C2O)s1 | false | CC1CCC(C2CCC(C)C2C)C1 | c1nnc(C2CCCC2)s1 | 201.251 | 48.31 | -0.2805 | 6 | 3 | 24 | 92.26 |
CNC(=O)ON(C)S(=O)(=O)N1CC1 | CNC(=O)ON(C)S(=O)(=O)N1CC1 | true | CCC(C)CC(C)C(C)(C)C1CC1 | C1CN1 | 209.227 | 43.7965 | -1.2504 | 4 | 1 | 24 | 78.72 |
OC(CC1=CC=C(NC=O)S1)C=C | C=CC(O)Cc1ccc(NC=O)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 197.259 | 53.9135 | 1.4058 | 3 | 2 | 24 | 49.33 |
NC1=C2OCC3NC3CNC(S2)=C1 | Nc1cc2sc1OCC1NC1CN2 | false | CC1CC2CCC3CC3CCC1C2 | c1cc2sc1NCC1NC1CO2 | 197.263 | 53.4278 | 0.475 | 5 | 3 | 24 | 69.22 |
CC(CN)N=C(N1CC1)S(O)(=O)=O | CC(CN)N=C(N1CC1)S(=O)(=O)O | false | CCC(C)CC(C1CC1)C(C)(C)C | C1CN1 | 207.255 | 49.073 | -1.107 | 4 | 2 | 26 | 95.76 |
CC1=CS(=O)(=O)C2=NN=C(CO)N12 | CC1=CS(=O)(=O)c2nnc(CO)n21 | false | CCC1CCC2C1C(C)CC2(C)C | O=S1(=O)C=Cn2cnnc21 | 201.207 | 43.0776 | -0.624 | 6 | 1 | 20 | 85.08 |
CN(C1CCC1)C(=O)NNC(N)=S | CN(C(=O)NNC(N)=S)C1CCC1 | false | CC(C)CCC(C)C(C)C1CCC1 | C1CCC1 | 202.283 | 53.8548 | -0.0715 | 2 | 3 | 27 | 70.39 |
NN=C1COCCC1CS(N)(=O)=O | NN=C1COCCC1CS(N)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | N=C1CCCOC1 | 207.255 | 48.5226 | -1.3739 | 5 | 2 | 26 | 107.77 |
NC(=S)N1CC2C3CC1C=CC2O3 | NC(=S)N1CC2C3C=CC1CC2O3 | false | CC(C)C1CC2C3CCC1CC2C3 | C1=CC2OC3CC1NCC23 | 196.275 | 53.1874 | 0.2577 | 2 | 1 | 25 | 38.49 |
CC1=NS(=O)(=O)C=C(CN)C2CN12 | CC1=NS(=O)(=O)C=C(CN)C2CN12 | true | CCC1CC(C)(C)CC(C)C2CC12 | O=S1(=O)C=CC2CN2C=N1 | 201.251 | 49.6602 | -0.725 | 4 | 1 | 24 | 75.53 |
O=C1CC2=NC(CCNC=C1)=NS2 | O=C1C=CNCCc2nsc(n2)C1 | false | CC1CCCCCC2CCC(C1)C2 | O=C1C=CNCCc2nsc(n2)C1 | 195.247 | 49.4667 | 0.3091 | 5 | 1 | 22 | 54.88 |
CC1=NSC(=N1)C1=NC=C(CO)S1 | Cc1nsc(-c2ncc(CO)s2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2ncns2)n1 | 213.287 | 51.6768 | 1.46232 | 6 | 1 | 20 | 58.9 |
CCC1C(OC1C1=NC=NS1)C#N | CCC1C(C#N)OC1c1ncns1 | false | CCC1CC(C2CCCC2)C1CC | c1nsc(C2CCO2)n1 | 195.247 | 46.917 | 1.52778 | 5 | 0 | 22 | 58.8 |
CC1CC2(CCN2C)S(=O)(=O)NO1 | CC1CC2(CCN2C)S(=O)(=O)NO1 | true | CC1CCC(C)(C)C2(CCC2C)C1 | O=S1(=O)NOCCC12CCN2 | 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 58.64 |
CN1CC2(CN=CN2)C(=C)S1(=O)=O | C=C1C2(CN=CN2)CN(C)S1(=O)=O | false | CC1CC2(CCCC2)C(C)C1(C)C | C=C1C2(CN=CN2)CNS1(=O)=O | 201.251 | 49.9155 | -0.8544 | 4 | 1 | 24 | 61.77 |
CC12CC1(CO)NC(=S)NN2C=N | CC12CC1(CO)NC(=S)NN2C=N | true | CCC1CC(C)CC2(CC)CC12C | S=C1NNC2CC2N1 | 200.267 | 52.3309 | -0.81833 | 3 | 4 | 25 | 71.38 |
CNN1CCC(=C)CN(OC)C1=S | C=C1CCN(NC)C(=S)N(OC)C1 | false | CCC1CCC(C)CC(CC)C1C | C=C1CCNC(=S)NC1 | 201.295 | 55.8357 | 0.531 | 3 | 1 | 28 | 27.74 |
COCC1NS(=O)(=O)C(=O)CC1=C | C=C1CC(=O)S(=O)(=O)NC1COC | false | CCCC1CC(C)(C)C(C)CC1C | C=C1CNS(=O)(=O)C(=O)C1 | 205.235 | 46.4835 | -0.5927 | 4 | 1 | 24 | 72.47 |
NC(=S)N1CC2=CC(Cl)=C(Cl)C=C12 | NC(=S)N1Cc2cc(Cl)c(Cl)cc21 | false | CC(C)C1CC2CC(C)C(C)CC21 | c1ccc2c(c1)CN2 | 233.123 | 59.4304 | 2.557 | 1 | 1 | 19 | 29.26 |
CN(C(=N)CC#N)C1=NSC=C1O | CN(C(=N)CC#N)c1nscc1O | false | CCCC(C)C(C)C1CCCC1C | c1cnsc1 | 196.235 | 50.1385 | 1.17585 | 5 | 2 | 21 | 84 |
CC1=CN2C(C3OC3S2(=O)=O)=C1O | Cc1cn2c(c1O)C1OC1S2(=O)=O | false | CC1CC2C(C1C)C1CC1C2(C)C | O=S1(=O)C2OC2c2cccn21 | 201.203 | 42.7656 | 0.09102 | 5 | 1 | 20 | 71.83 |
CN1CC2NC3=C(N=CS3)C1C2N | CN1CC2Nc3scnc3C1C2N | false | CC1CC2CC3CCCC3C1C2C | c1nc2c(s1)NC1CNC2C1 | 196.279 | 52.8711 | 0.251 | 5 | 2 | 25 | 54.18 |
CC1(C)N(CC(C=O)S1(=O)=O)C=N | CC1(C)N(C=N)CC(C=O)S1(=O)=O | false | CCC1CC(CC)C(C)(C)C1(C)C | O=S1(=O)CCNC1 | 204.251 | 48.3405 | -0.37253 | 4 | 1 | 25 | 78.3 |
NC=CC(=O)CC1=C(Cl)C(=O)NS1 | NC=CC(=O)Cc1s[nH]c(=O)c1Cl | false | CCCC(C)CC1CCC(C)C1C | O=c1ccs[nH]1 | 218.665 | 51.9881 | 0.6738 | 4 | 2 | 20 | 75.95 |
CC1CC=NNCC1OS(N)(=O)=O | CC1CC=NNCC1OS(N)(=O)=O | true | CC1CCCCCC1CC(C)(C)C | C1=NNCCCC1 | 207.255 | 48.2559 | -0.8097 | 5 | 2 | 26 | 93.78 |
COC(C)(C)C=CC1=NSC(C)=N1 | COC(C)(C)C=Cc1nsc(C)n1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1ncsn1 | 198.291 | 54.768 | 2.28472 | 4 | 0 | 27 | 35.01 |
CC1OC=CNS(=O)(=O)C1C(N)=O | CC1OC=CNS(=O)(=O)C1C(N)=O | true | CC(C)C1C(C)CCCCC1(C)C | O=S1(=O)CCOC=CN1 | 206.223 | 44.7249 | -1.3504 | 4 | 2 | 23 | 98.49 |
CC1CC1C1=CC(=O)SN1C(C)=C | C=C(C)n1sc(=O)cc1C1CC1C | false | CC1CC(C(C)C)C(C2CC2C)C1 | O=c1cc(C2CC2)[nH]s1 | 195.287 | 56.105 | 2.5238 | 3 | 0 | 26 | 22 |
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