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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2NC(=S)N(CC(=C)C12)C=O | C=C1CN(C=O)C(=S)NC2C(C)C12 | false | CCC1CC(C)C2C(C)C2CC1C | C=C1CNC(=S)NC2CC12 | 196.275 | 54.0857 | 0.5236 | 2 | 1 | 25 | 32.34 |
CCS(=O)(=O)C=C(N)C1C(C)C1C | CCS(=O)(=O)C=C(N)C1C(C)C1C | true | CCC(C)(C)CC(C)C1C(C)C1C | C1CC1 | 203.307 | 53.5492 | 1.1232 | 3 | 1 | 30 | 60.16 |
COCC(=O)C(C)=CC1=CN=CS1 | COCC(=O)C(C)=Cc1cncs1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 197.259 | 52.648 | 1.7619 | 4 | 0 | 24 | 39.19 |
CC12CCS(=O)(=O)N1C2C(N)CO | CC12CCS(=O)(=O)N1C2C(N)CO | true | CCC(C)C1C2C(C)(C)CCC12C | O=S1(=O)CCC2CN21 | 206.267 | 47.497 | -1.5176 | 4 | 2 | 27 | 83.4 |
N=C1NC(=CC1=N)C1CNS1(=O)=O | N=C1C=C(C2CNS2(=O)=O)NC1=N | false | CC1CC(C2CCC2(C)C)CC1C | N=C1C=C(C2CNS2(=O)=O)NC1=N | 200.223 | 47.3826 | -1.22786 | 4 | 4 | 21 | 105.9 |
CNCCC1COC=NN1C(N)=S | CNCCC1COC=NN1C(N)=S | true | CCCCC1CCCCC1C(C)C | C1=NNCCO1 | 202.283 | 55.4001 | -0.5164 | 4 | 2 | 27 | 62.88 |
CC12CCN(C=O)N1C(=S)NC2=N | CC12CCN(C=O)N1C(=S)NC2=N | true | CCC1CCC2(C)C(C)CC(C)C12 | N=C1NC(=S)N2NCCC12 | 198.251 | 51.0914 | -0.31043 | 3 | 2 | 23 | 59.43 |
O=S1(=O)NNCC1C=CC1CCC1 | O=S1(=O)NNCC1C=CC1CCC1 | true | CC1(C)CCCC1CCC1CCC1 | O=S1(=O)NNCC1C=CC1CCC1 | 202.279 | 50.3272 | 0.1489 | 3 | 2 | 27 | 58.2 |
CC1C2OC3CN4C1C2S(=O)(=O)C34 | CC1C2OC3CN4C1C2S(=O)(=O)C34 | true | CC1C2CC3CC4C1C2C(C)(C)C34 | O=S1(=O)C2C3CC2N2CC(O3)C21 | 201.247 | 44.8148 | -0.7892 | 4 | 0 | 24 | 46.61 |
CC12CC3C4OC3C(C4N1)S2(=O)=O | CC12CC3C4OC3C(C4N1)S2(=O)=O | true | CC12CC3C4CC3C(C4C1)C2(C)C | O=S1(=O)C2CC3C4OC3C1C4N2 | 201.247 | 44.8045 | -0.7413 | 4 | 1 | 24 | 55.4 |
NC1C2OS(=O)(=O)C(N)C3(CO3)C12 | NC1C2OS(=O)(=O)C(N)C3(CO3)C12 | true | CC1C2CC(C)(C)C(C)C3(CC3)C12 | O=S1(=O)CC2(CO2)C2CC2O1 | 206.223 | 41.9166 | -2.2741 | 6 | 2 | 23 | 107.94 |
NS(=O)(=O)C1CC=COC1=CC=C | C=CC=C1OC=CCC1S(N)(=O)=O | false | CCCC1CCCCC1C(C)(C)C | C=C1CCC=CO1 | 201.247 | 50.0172 | 0.6474 | 3 | 1 | 24 | 69.39 |
N=C1CCOC2=C(CON1)SN=C2 | N=C1CCOc2cnsc2CON1 | false | CC1CCCC2CCCC2CCC1 | N=C1CCOc2cnsc2CON1 | 199.235 | 47.8774 | 0.92407 | 5 | 2 | 22 | 67.23 |
CC=C(C=C)C(=C)NS(=O)(=O)C=C | C=CC(=CC)C(=C)NS(=O)(=O)C=C | false | CCC(CC)C(C)CC(C)(C)CC | 199.275 | 55.3465 | 1.6953 | 2 | 1 | 26 | 46.17 | |
CCN1CC1(C=C)C=CS(N)(=O)=O | C=CC1(C=CS(N)(=O)=O)CN1CC | false | CCC1CC1(CC)CCC(C)(C)C | C1CN1 | 202.279 | 52.4222 | 0.0489 | 3 | 1 | 27 | 63.17 |
CC(C)CC1=CSC(=C1)C1CCC1 | CC(C)Cc1csc(C2CCC2)c1 | false | CC(C)CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 194.343 | 59.453 | 4.2141 | 1 | 0 | 31 | 0 |
CC(C)C(NS(=O)(=O)C#N)C1CO1 | CC(C)C(NS(=O)(=O)C#N)C1CO1 | true | CCC(C)(C)CC(C(C)C)C1CC1 | C1CO1 | 204.251 | 46.0345 | -0.18972 | 4 | 1 | 25 | 82.49 |
COC(OC)=NN(C)S(=O)(=O)CN | COC(=NN(C)S(=O)(=O)CN)OC | false | CCC(CC)CC(C)C(C)(C)CC | 211.243 | 47.1902 | -1.272 | 6 | 1 | 26 | 94.22 | |
O=S1(=O)ON=C2OCC3(CCC3)C12 | O=S1(=O)ON=C2OCC3(CCC3)C21 | false | CC1(C)CCC2CCC3(CCC3)C21 | O=S1(=O)ON=C2OCC3(CCC3)C21 | 203.219 | 43.4638 | 0.229 | 5 | 0 | 22 | 64.96 |
CC12NC(=S)NC=C1C=CCC2N | CC12NC(=S)NC=C1C=CCC2N | true | CC1CCC2CCCC(C)C2(C)C1 | S=C1NC=C2C=CCCC2N1 | 195.291 | 57.0898 | 0.3939 | 2 | 3 | 26 | 50.08 |
CN1CC(C=O)N(CS1(=O)=O)N=C | C=NN1CS(=O)(=O)N(C)CC1C=O | false | CCC1CC(C)C(C)(C)CC1CC | O=S1(=O)CNCCN1 | 205.239 | 47.6568 | -1.2958 | 5 | 0 | 24 | 70.05 |
OC(CC(=C)CC1=NC=CS1)C=O | C=C(Cc1nccs1)CC(O)C=O | false | CCC(C)CC(C)CC1CCCC1 | c1cscn1 | 197.259 | 51.6458 | 1.1917 | 4 | 1 | 24 | 50.19 |
CNC1=C(C)SC2=C1N(C)C(=N)S2 | CNc1c(C)sc2sc(=N)n(C)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | N=c1[nH]c2ccsc2s1 | 213.331 | 58.8114 | 2.13089 | 5 | 2 | 24 | 40.81 |
CC1NC(=S)N(C)NCC11CCC1 | CC1NC(=S)N(C)NCC12CCC2 | false | CC1CCC2(CCC2)C(C)CC1C | S=C1NCC2(CCC2)CNN1 | 199.323 | 57.2454 | 0.8697 | 2 | 2 | 30 | 27.3 |
CN=C1C(C=CN1C)C1=CSC=N1 | CN=C1C(c2cscn2)C=CN1C | false | CCC1C(C)CCC1C1CCCC1 | N=C1NC=CC1c1cscn1 | 193.275 | 55.117 | 1.7141 | 3 | 0 | 24 | 28.49 |
OCC1NC1(C#C)C1=CNC(=N)S1 | C#CC1(c2c[nH]c(=N)s2)NC1CO | false | CCC1CC1(CC)C1CCC(C)C1 | N=c1[nH]cc(C2CN2)s1 | 195.247 | 49.0449 | -0.65173 | 4 | 4 | 22 | 81.81 |
N=C1N2CCNCC2C2=NSC=C12 | N=C1c2csnc2C2CNCCN12 | false | CC1C2CCCCC2C2CCCC12 | N=C1c2csnc2C2CNCCN12 | 194.263 | 51.2594 | 0.42837 | 4 | 2 | 23 | 52.01 |
CC1C2CC1OC(C2)C1=CSC=N1 | CC1C2CC(c3cscn3)OC1C2 | false | CC1C2CC(C3CCCC3)CC1C2 | c1nc(C2CC3CC(C3)O2)cs1 | 195.287 | 51.616 | 2.6291 | 3 | 0 | 26 | 22.12 |
O=S1(=O)NC=NC2C(C12)C1CCC1 | O=S1(=O)NC=NC2C(C3CCC3)C21 | false | CC1(C)CCCC2C(C3CCC3)C21 | O=S1(=O)NC=NC2C(C3CCC3)C21 | 200.263 | 48.9545 | 0.1148 | 3 | 1 | 25 | 58.53 |
O=C1SN(C=N1)C1=CCC2(CO2)C1 | O=c1ncn(C2=CCC3(CO3)C2)s1 | false | CC1CCC(C2CCC3(CC3)C2)C1 | O=c1ncn(C2=CCC3(CO3)C2)s1 | 196.231 | 48.564 | 0.7085 | 5 | 0 | 21 | 47.42 |
CNCC1=C(C)C2=C(S1)C(C)=CO2 | CNCc1sc2c(C)coc2c1C | false | CCCC1CC2C(C)CCC2C1C | c1cc2sccc2o1 | 195.287 | 56.3287 | 2.83054 | 3 | 1 | 26 | 25.17 |
N=CN1C=CC(=C1)S(=O)(=O)NC=O | N=Cn1ccc(S(=O)(=O)NC=O)c1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cc[nH]c1 | 201.207 | 44.9992 | -0.62203 | 5 | 2 | 20 | 92.02 |
NCC1C2CC3C(O)CN3C(=S)N12 | NCC1C2CC3C(O)CN3C(=S)N12 | true | CCC1C2CC3C(C)CC3C(C)C12 | S=C1N2CCC2CC2CN12 | 199.279 | 52.1852 | -1.2684 | 3 | 2 | 26 | 52.5 |
NC1=CN=C(COC2CC=CC2)S1 | Nc1cnc(COC2CC=CC2)s1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CCC(OCc2nccs2)C1 | 196.275 | 53.4774 | 1.9605 | 4 | 1 | 25 | 48.14 |
NCC1C2COC3=C(C=C(O)S3)C12 | NCC1C2COc3sc(O)cc3C12 | false | CCC1C2CCC3CC(C)CC3C12 | c1cc2c(s1)OCC1CC21 | 197.259 | 50.2542 | 1.1344 | 4 | 2 | 24 | 55.48 |
CC1=C2N(SN=C2N)C2=C1C=NO2 | Cc1c2cnoc2n2snc(N)c12 | false | CC1CCC2C3CCCC3C(C)C12 | c1noc2c1cc1cnsn12 | 194.219 | 49.7854 | 1.42762 | 6 | 1 | 19 | 69.35 |
CN(C)C1=C(Cl)C=C(N1)C=CC=O | CN(C)c1[nH]c(C=CC=O)cc1Cl | false | CCCCC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 198.653 | 55.2277 | 1.9462 | 2 | 1 | 24 | 36.1 |
CC1NC2=C(Cl)C3=C(OCC3)N=C12 | CC1Nc2c1nc1c(c2Cl)CCO1 | false | CC1CC2C(C)C3CCCC3CC12 | c1c2c(nc3c1NC3)OCC2 | 196.637 | 50.4837 | 2.1564 | 3 | 1 | 22 | 34.15 |
NS(=O)(=O)C1=C2N=COC=C2CO1 | NS(=O)(=O)C1=C2N=COC=C2CO1 | true | CC(C)(C)C1CCC2CCCCC21 | C1=NC2=COCC2=CO1 | 202.191 | 43.7452 | -0.5834 | 5 | 1 | 19 | 90.98 |
CN1C(=S)NN2C1=CC(Cl)=C2CN | Cn1c(=S)[nH]n2c(CN)c(Cl)cc12 | false | CCC1C(C)CC2C(C)C(C)CC12 | S=c1[nH]c2cccn2[nH]1 | 216.697 | 54.4541 | 1.44749 | 4 | 2 | 22 | 51.15 |
CN=C(NC=O)N1C=CSC1=NC | CN=C(NC=O)n1ccsc1=NC | false | CCCC(CC)C1CCCC1CC | N=c1[nH]ccs1 | 198.251 | 51.7527 | -0.34 | 5 | 1 | 23 | 58.75 |
CC=CC=CC=NN=C1ON=NS1 | CC=CC=CC=NN=c1onns1 | false | CCCCCCCCC1CCCC1 | N=c1onns1 | 196.235 | 50.184 | 1.1499 | 6 | 0 | 21 | 63.64 |
OC1=C2CC3(O)CCC(=O)C(S2)=C13 | O=C1CCC2(O)Cc3sc1c2c3O | false | CC1CCC2(C)CC3CC1C2C3C | O=C1CCC2Cc3cc2c1s3 | 196.227 | 47.1491 | 1.1739 | 4 | 2 | 21 | 57.53 |
CNC(=CC1=CNSC1=O)C(N)=N | CNC(=Cc1c[nH]sc1=O)C(=N)N | false | CCC(CC1CCCC1C)C(C)C | O=c1cc[nH]s1 | 198.251 | 53.8905 | -0.06733 | 4 | 4 | 23 | 94.76 |
OC1=C2CC=CC#CCNC(S1)=N2 | Oc1sc2nc1CC=CC#CCN2 | false | CC1CC2CCCCCCCC1C2 | C1#CCNc2nc(cs2)CC=C1 | 192.243 | 52.8885 | 1.3763 | 4 | 2 | 21 | 45.15 |
CC1=NN=NC2=C1SN=C2C1CO1 | Cc1nnnc2c(C3CO3)nsc12 | false | CC1CCCC2C1CCC2C1CC1 | c1nnnc2c(C3CO3)nsc12 | 194.219 | 46.435 | 0.86102 | 6 | 0 | 19 | 64.09 |
CC12OC3C(O1)C3(NC(N)=S)C2O | CC12OC3C(O1)C3(NC(N)=S)C2O | true | CC(C)CC12C3CC(C)(CC31)C2C | C1C2OC3C1C3O2 | 202.235 | 46.8099 | -1.5533 | 4 | 3 | 23 | 76.74 |
CC(C=O)C1=NC2=C(CN2)C=C1Cl | CC(C=O)c1nc2c(cc1Cl)CN2 | false | CCC(C)C1CC2CCC2CC1C | c1cnc2c(c1)CN2 | 196.637 | 51.0527 | 1.9629 | 3 | 1 | 22 | 41.99 |
NCC1=C(OC2=C1SC=N2)C1CN1 | NCc1c(C2CN2)oc2ncsc12 | false | CCC1C2CCCC2CC1C1CC1 | c1nc2oc(C3CN3)cc2s1 | 195.247 | 50.5211 | 0.9923 | 5 | 2 | 22 | 73.99 |
NC(=O)C1C2=C(NCC1=O)SC=C2 | NC(=O)C1C(=O)CNc2sccc21 | false | CC(C)C1C(C)CCC2CCCC21 | O=C1CNc2sccc2C1 | 196.231 | 49.7511 | 0.3116 | 4 | 2 | 21 | 72.19 |
CCNC1=C(Cl)C2=C(NCC2C)N1 | CCNc1[nH]c2c(c1Cl)C(C)CN2 | false | CCCC1CC2CCC(C)C2C1C | c1cc2c([nH]1)NCC2 | 199.685 | 56.8711 | 2.6289 | 2 | 3 | 27 | 39.85 |
CC1OC(C(O)CO)S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C(C(O)CO)O1 | false | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)C=CCOC1 | 208.235 | 45.4874 | -0.9871 | 5 | 2 | 25 | 83.83 |
CC1NC2=NSC=C2C(=N)NC1=C | C=C1NC(=N)c2csnc2NC1C | false | CC1CC(C)C2CCCC2CC1C | C=C1CNc2nscc2C(=N)N1 | 194.263 | 54.3031 | 1.38577 | 4 | 3 | 23 | 60.8 |
NS(=O)(=O)C1C=CC2=C1N(O)C=N2 | NS(=O)(=O)C1C=Cc2ncn(O)c21 | false | CC1CCC2CCC(C(C)(C)C)C12 | C1=Cc2nc[nH]c2C1 | 201.207 | 44.2937 | -0.5232 | 5 | 2 | 20 | 98.21 |
CC12NC=CC1=NN1N=CC(Cl)=C21 | CC12NC=CC1=Nn1ncc(Cl)c12 | false | CC1CCC2CC3CCCC3(C)C12 | C1=CC2=Nn3nccc3C2N1 | 194.625 | 49.6977 | 1.0863 | 4 | 1 | 20 | 42.21 |
NC1=NC(CC(OC=C)C#N)=NS1 | C=COC(C#N)Cc1nsc(N)n1 | false | CCCC(CC)CC1CCC(C)C1 | c1ncsn1 | 196.235 | 48.7084 | 0.71508 | 6 | 1 | 21 | 84.82 |
CCC1C2=C(Cl)C=CN2C1(C)CN | CCC1c2c(Cl)ccn2C1(C)CN | false | CCC1C2C(C)CCC2C1(C)CC | c1cc2n(c1)CC2 | 198.697 | 55.1764 | 2.3226 | 2 | 1 | 28 | 30.95 |
CC1CC(C)C2=C(SC(=O)S2)C=C1 | CC1C=Cc2sc(=O)sc2C(C)C1 | false | CC1CCC2CC(C)CC2C(C)C1 | O=c1sc2c(s1)CCCC=C2 | 212.339 | 59.696 | 3.3263 | 3 | 0 | 25 | 17.07 |
NCC1=CC2=C(S1)SC(N)=C2CO | NCc1cc2c(CO)c(N)sc2s1 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2ccsc2s1 | 214.315 | 57.9286 | 1.496 | 5 | 3 | 23 | 72.27 |
CC=CC1ON=CC2=CSN=C2O1 | CC=CC1ON=Cc2csnc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=NOCOc2nscc21 | 196.231 | 50.023 | 1.7882 | 5 | 0 | 21 | 43.71 |
COC1ON=CC1C1=CNC(=N)S1 | COC1ON=CC1c1c[nH]c(=N)s1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1[nH]cc(C2C=NOC2)s1 | 199.235 | 47.6394 | 0.62777 | 5 | 2 | 22 | 70.46 |
CC1=C(C(C)=C(N)S1)C1=CNC=C1 | Cc1sc(N)c(C)c1-c1cc[nH]c1 | false | CC1CC(C)C(C2CCCC2)C1C | c1cc(-c2ccsc2)c[nH]1 | 192.287 | 57.9921 | 2.94224 | 2 | 2 | 25 | 41.81 |
NC1=CSC(=N)N1CC(=C)C1CC1 | C=C(Cn1c(N)csc1=N)C1CC1 | false | CC(CC1C(C)CCC1C)C1CC1 | C=C(Cn1ccsc1=N)C1CC1 | 195.291 | 54.4401 | 1.57747 | 4 | 2 | 26 | 54.8 |
CN(CC(CO)C(=C)C=C)C(N)=S | C=CC(=C)C(CO)CN(C)C(N)=S | false | CCC(C)C(CC)CC(C)C(C)C | 200.307 | 59.3282 | 0.5125 | 2 | 2 | 29 | 49.49 | |
CCCC1=CC(Cl)=C(O)N1C=NN | CCCc1cc(Cl)c(O)n1C=NN | false | CCCC1CC(C)C(C)C1CCC | c1cc[nH]c1 | 201.657 | 53.1792 | 1.5497 | 4 | 2 | 25 | 63.54 |
CN1C=C(Cl)C(O)=C1C1CC1CN | Cn1cc(Cl)c(O)c1C1CC1CN | false | CCC1CC1C1C(C)CC(C)C1C | c1c[nH]c(C2CC2)c1 | 200.669 | 51.9902 | 1.4463 | 3 | 2 | 26 | 51.18 |
CCC1=C(O)SC(CON=C)=C1O | C=NOCc1sc(O)c(CC)c1O | false | CCCCC1CC(C)C(CC)C1C | c1ccsc1 | 201.247 | 51.3646 | 1.8539 | 5 | 2 | 24 | 62.05 |
ClC1=C(OC=CC=CC=O)SN=C1 | O=CC=CC=COc1sncc1Cl | false | CCCCCCCC1CCCC1C | c1cnsc1 | 215.661 | 52.096 | 2.4441 | 4 | 0 | 19 | 39.19 |
CC1C(=O)CS(=O)(=O)CCC11CC1 | CC1C(=O)CS(=O)(=O)CCC12CC2 | false | CC1CC(C)(C)CCC2(CC2)C1C | O=C1CC2(CC2)CCS(=O)(=O)C1 | 202.275 | 49.1088 | 0.7903 | 3 | 0 | 27 | 51.21 |
CNC1(C)C2C1C(=O)S(=O)(=O)C2C | CNC1(C)C2C(=O)S(=O)(=O)C(C)C21 | false | CCC1(C)C2C(C)C(C)(C)C(C)C21 | O=C1C2CC2CS1(=O)=O | 203.263 | 47.8335 | -0.446 | 4 | 1 | 26 | 63.24 |
O=CC1OS(=O)(=O)CCC2NCC12 | O=CC1OS(=O)(=O)CCC2NCC21 | false | CCC1CC(C)(C)CCC2CCC21 | O=S1(=O)CCC2NCC2CO1 | 205.235 | 44.6215 | -1.108 | 5 | 1 | 24 | 72.47 |
CN1CC1CC#CC(=C)S(N)(=O)=O | C=C(C#CCC1CN1C)S(N)(=O)=O | false | CC1CC1CCCC(C)C(C)(C)C | C1CN1 | 200.263 | 51.0582 | -0.5039 | 3 | 1 | 25 | 63.17 |
OC(C1NCC1C#N)C1=NSC=N1 | N#CC1CNC1C(O)c1ncsn1 | false | CCC1CCC1C(C)C1CCCC1 | c1nc(CC2CCN2)ns1 | 196.235 | 45.7625 | -0.31692 | 6 | 2 | 21 | 81.83 |
C=C1C2C3OC1C=NNS(=O)(=O)C23 | C=C1C2C=NNS(=O)(=O)C3C(O2)C13 | false | CC1C2CCCC(C)(C)C3C(C2)C13 | C=C1C2C=NNS(=O)(=O)C3C(O2)C13 | 200.219 | 45.6265 | -0.7728 | 4 | 1 | 21 | 67.76 |
NCC1CCCC(N1)C1=CN=CS1 | NCC1CCCC(c2cncs2)N1 | false | CCC1CCCC(C2CCCC2)C1 | c1ncc(C2CCCCN2)s1 | 197.307 | 54.6841 | 1.285 | 4 | 2 | 28 | 50.94 |
CC12CN1C1C(CC2)=COS1(=O)=O | CC12CCC3=COS(=O)(=O)C3N1C2 | false | CC1(C)CCC2CCC3(C)CC3C21 | O=S1(=O)OC=C2CCC3CN3C21 | 201.247 | 46.2208 | 0.4245 | 4 | 0 | 24 | 46.38 |
NCCC=CC1CC1NNC(N)=S | NCCC=CC1CC1NNC(N)=S | true | CCCCCC1CC1CCC(C)C | C1CC1 | 200.311 | 57.7632 | -0.3823 | 3 | 4 | 29 | 76.1 |
CC(C)(O)C(N)C1OS(=O)(=O)C1N | CC(C)(O)C(N)C1OS(=O)(=O)C1N | true | CC(C1CC(C)(C)C1C)C(C)(C)C | O=S1(=O)CCO1 | 210.255 | 46.0414 | -1.902 | 6 | 3 | 27 | 115.64 |
CN1C=C(Cl)C(=O)N=C1C(=O)C#N | Cn1cc(Cl)c(=O)nc1C(=O)C#N | false | CCC(C)C1CC(C)C(C)CC1C | O=c1cc[nH]cn1 | 197.581 | 44.4315 | 0.13998 | 5 | 0 | 17 | 75.75 |
CCS(=O)(=O)C(C)=C1CCON=C1 | CCS(=O)(=O)C(C)=C1C=NOCC1 | false | CCC(C)(C)C(C)C1CCCCC1 | C=C1C=NOCC1 | 203.263 | 51.2218 | 1.1012 | 4 | 0 | 26 | 55.73 |
CC1=CC(=C)C(=C)C(O1)S(C)(=O)=O | C=C1C=C(C)OC(S(C)(=O)=O)C1=C | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | C=C1C=COCC1=C | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
COCC1CN2N(C)C(=N)SC2=N1 | COCC1CN2C(=N1)SC(=N)N2C | false | CCCC1CC2CC(C)C(C)C2C1 | N=C1NN2CCN=C2S1 | 200.267 | 52.8857 | 0.20137 | 5 | 1 | 25 | 51.92 |
ON1CC(=C)C(CS1(=O)=O)=CC#N | C=C1CN(O)S(=O)(=O)CC1=CC#N | false | CCCC1CC(C)(C)C(C)CC1C | C=C1CNS(=O)(=O)CC1=C | 200.219 | 45.1153 | 0.02718 | 4 | 1 | 21 | 81.4 |
CC12NN=CC1N1C2C2CN2C1=S | CC12NN=CC1N1C(=S)N3CC3C12 | false | CC1C2CC2C2C1C1CCCC12C | S=C1N2CC2C2C3NN=CC3N12 | 194.263 | 52.5397 | -0.6304 | 3 | 1 | 23 | 30.64 |
COC=COCCC1=NC=C(C)S1 | COC=COCCc1ncc(C)s1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 199.275 | 52.656 | 2.12822 | 4 | 0 | 26 | 31.35 |
CN1CC2(O)CS(=O)(=O)CC2C1=N | CN1CC2(O)CS(=O)(=O)CC2C1=N | true | CC1CC2(C)CC(C)(C)CC2C1C | N=C1NCC2CS(=O)(=O)CC12 | 204.251 | 47.4503 | -1.31523 | 4 | 2 | 25 | 81.46 |
CC1NC(=S)N(C1C)C(=S)NC=O | CC1NC(=S)N(C(=S)NC=O)C1C | false | CCCC(C)C1C(C)CC(C)C1C | S=C1NCCN1 | 217.319 | 58.2944 | -0.0156 | 3 | 2 | 24 | 44.37 |
CC(N)C(C)=CCCC1=NC=NS1 | CC(=CCCc1ncns1)C(C)N | false | CC(C)C(C)CCCC1CCCC1 | c1ncsn1 | 197.307 | 55.6364 | 1.7642 | 4 | 1 | 28 | 51.8 |
COCOC12C(C)C1NCS2(=O)=O | COCOC12C(C)C1NCS2(=O)=O | true | CCCCC12C(C)C1CCC2(C)C | O=S1(=O)CNC2CC21 | 207.251 | 45.5665 | -0.703 | 5 | 1 | 26 | 64.63 |
CC1ON(C2C=COC2=C1)C(N)=S | CC1C=C2OC=CC2N(C(N)=S)O1 | false | CC1CC2CCCC2C(C(C)C)C1 | C1=CC2NOCC=C2O1 | 198.247 | 51.2674 | 0.6621 | 3 | 1 | 23 | 47.72 |
CCC(OC1CS(=O)(=O)NO1)=CC | CC=C(CC)OC1CS(=O)(=O)NO1 | false | CCC(CC)CC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 207.251 | 46.9285 | 0.5075 | 4 | 1 | 26 | 64.63 |
CC1(CO)CCC1S(=O)(=O)C=NO | CC1(CO)CCC1S(=O)(=O)C=NO | true | CCCC(C)(C)C1CCC1(C)CC | C1CCC1 | 207.251 | 47.4131 | -0.0203 | 5 | 2 | 26 | 86.96 |
COC(C1=COCO1)C1=CSN=C1 | COC(C1=COCO1)c1cnsc1 | false | CCC(C1CCCC1)C1CCCC1 | C1=C(Cc2cnsc2)OCO1 | 199.231 | 46.984 | 1.6763 | 5 | 0 | 22 | 40.58 |
CC1=CC(CNC(=S)NC1)=CCO | CC1=CC(=CCO)CNC(=S)NC1 | false | CCCC1CCC(C)CCC(C)C1 | C=C1C=CCNC(=S)NC1 | 198.291 | 57.5292 | 0.3291 | 2 | 3 | 27 | 44.29 |
OCCC1=C2C=CC(=N)N2C(=N)S1 | N=C1C=Cc2c(CCO)sc(=N)n21 | false | CCCC1CC(C)C2C(C)CCC12 | N=C1C=Cc2csc(=N)n21 | 195.247 | 51.1122 | 0.41604 | 5 | 3 | 22 | 72.86 |
NC=C(C=CC(N)=N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=CC(=N)N)=CN | false | CCC(CCC(C)C)C(C)(C)CC | 201.251 | 52.4413 | -0.16303 | 4 | 3 | 24 | 110.03 | |
OCC(=C)C1CS(=O)(=O)CCC1=C | C=C(CO)C1CS(=O)(=O)CCC1=C | false | CCC(C)C1CC(C)(C)CCC1C | C=C1CCS(=O)(=O)CC1 | 202.275 | 52.1266 | 0.5258 | 3 | 1 | 27 | 54.37 |
CC1=CSN(OC2C(N)C2N)C1=N | Cc1csn(OC2C(N)C2N)c1=N | false | CC1CCC(CC2C(C)C2C)C1C | N=c1ccsn1OC1CC1 | 200.267 | 49.2195 | -1.19711 | 6 | 3 | 25 | 90.05 |
C=CC1=NSC2=NC=CC(=O)ON12 | C=CC1=NSC2=NC=CC(=O)ON12 | true | CCC1CCC2CCCC(C)CC12 | O=C1C=CN=C2SN=CN2O1 | 195.203 | 49.729 | 0.8762 | 6 | 0 | 18 | 54.26 |
CCC1=CCNCC2=C1C(O)=CS2 | CCC1=CCNCc2scc(O)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=Cc2ccsc2CNC1 | 195.287 | 55.9585 | 2.3503 | 3 | 2 | 26 | 32.26 |
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