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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C=CC(=C1O)C1=CNC=C1Cl | CC1C=CC(c2c[nH]cc2Cl)=C1O | false | CC1CCC(C2CCCC2C)C1C | C1=CC(c2cc[nH]c2)=CC1 | 195.649 | 53.6555 | 3.1431 | 1 | 2 | 23 | 36.02 |
CON(C)S(=O)(=O)OCC(=C)CN | C=C(CN)COS(=O)(=O)N(C)OC | false | CCC(C)CCC(C)(C)C(C)CC | 210.255 | 47.8382 | -0.7441 | 5 | 1 | 27 | 81.86 | |
CCC1=C(Cl)C(N)=C(S1)C=NOC | CCc1sc(C=NOC)c(N)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1ccsc1 | 218.709 | 57.7224 | 2.5264 | 4 | 1 | 24 | 47.61 |
ClC1=CNC(=C1)N1C(=C)C=CC1=N | C=C1C=CC(=N)N1c1cc(Cl)c[nH]1 | false | CC1CCC(C2C(C)CCC2C)C1 | C=C1C=CC(=N)N1c1ccc[nH]1 | 193.637 | 54.2884 | 2.53527 | 1 | 2 | 21 | 42.88 |
C=CCNN1SC2=C(C=CS2)C1=N | C=CCNn1sc2sccc2c1=N | false | CCCCC1CC2CCCC2C1C | N=c1[nH]sc2sccc12 | 211.315 | 57.9714 | 1.97327 | 5 | 2 | 22 | 40.81 |
CNNC(=S)N1CC(=C)C(N)C=C1 | C=C1CN(C(=S)NNC)C=CC1N | false | CCCC(C)C1CCC(C)C(C)C1 | C=C1CC=CNC1 | 198.295 | 57.7548 | -0.2919 | 3 | 3 | 27 | 53.32 |
CC1CC2=C(C=CS2)C1CC(C)=C | C=C(C)CC1c2ccsc2CC1C | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2c(s1)CCC2 | 192.327 | 59.359 | 3.9901 | 1 | 0 | 29 | 0 |
O=S1(=O)C=CNC23CCCNC2C13 | O=S1(=O)C=CNC23CCCNC2C31 | false | CC1(C)CCCC23CCCCC2C13 | O=S1(=O)C=CNC23CCCNC2C31 | 200.263 | 48.7392 | -0.6514 | 4 | 2 | 25 | 58.2 |
O=C1NS(=O)(=O)C2(CCC=C2)C1=O | O=C1NS(=O)(=O)C2(C=CCC2)C1=O | false | CC1CC(C)(C)C2(CCCC2)C1C | O=C1NS(=O)(=O)C2(C=CCC2)C1=O | 201.203 | 43.1745 | -0.8961 | 4 | 1 | 20 | 80.31 |
CC1(C)CCCON=CS(=O)(=O)O1 | CC1(C)CCCON=CS(=O)(=O)O1 | true | CC1(C)CCCCCCC(C)(C)C1 | O=S1(=O)C=NOCCCCO1 | 207.251 | 47.7618 | 0.8651 | 5 | 0 | 26 | 64.96 |
CC1=CC=C(C1(C)C)S(=O)(=O)NO | CC1=CC=C(S(=O)(=O)NO)C1(C)C | false | CCC(C)(C)C1CCC(C)C1(C)C | C1=CCC=C1 | 203.263 | 49.463 | 1.165 | 3 | 2 | 26 | 66.4 |
CON=CS(=O)(=O)CC1=COC=N1 | CON=CS(=O)(=O)Cc1cocn1 | false | CCCCC(C)(C)CC1CCCC1 | c1cocn1 | 204.207 | 44.6278 | 0.1791 | 6 | 0 | 21 | 81.76 |
OC1C2CC2OC2=C1C(=CS2)C#C | C#Cc1csc2c1C(O)C1CC1O2 | false | CCC1CCC2CC3CC3C(C)C12 | c1cc2c(s1)OC1CC1C2 | 192.239 | 49.7368 | 1.5437 | 3 | 1 | 21 | 29.46 |
CC1OC2CC1N(C=NO2)C(N)=S | CC1OC2CC1N(C(N)=S)C=NO2 | false | CC(C)C1CCCC2CC(C)C1C2 | C1=NOC2CC(CO2)N1 | 201.251 | 50.9414 | 0.009 | 4 | 1 | 24 | 60.08 |
CC=CC1C(=N)N2CC2CS1(=O)=O | CC=CC1C(=N)N2CC2CS1(=O)=O | true | CCCC1C(C)C2CC2CC1(C)C | N=C1CS(=O)(=O)CC2CN12 | 200.263 | 50.6095 | 0.02097 | 3 | 1 | 25 | 61 |
CCC(N)C1=C(Cl)C(NC)=C(O)N1 | CCC(N)c1[nH]c(O)c(NC)c1Cl | false | CCC(C)C1CC(C)C(CC)C1C | c1cc[nH]c1 | 203.673 | 54.2336 | 1.8252 | 3 | 4 | 27 | 74.07 |
ON=C1NN=CC1CC1=NC=CS1 | ON=C1NN=CC1Cc1nccs1 | false | CCC1CCCC1CC1CCCC1 | N=C1NN=CC1Cc1nccs1 | 196.235 | 50.1572 | 0.6785 | 5 | 2 | 21 | 69.87 |
O=C1NC2=C(CC(=C2)C#CC#C)S1 | C#CC#CC1=Cc2[nH]c(=O)sc2C1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CC=C2 | 187.223 | 53.2297 | 1.0125 | 2 | 1 | 18 | 32.86 |
NC=CC(=N)N(C=O)C1=CC=NS1 | N=C(C=CN)N(C=O)c1ccns1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsc1 | 196.235 | 51.7111 | 0.55557 | 5 | 2 | 21 | 83.07 |
CC=CC1C2C1(C)C(O)CS2(=O)=O | CC=CC1C2C1(C)C(O)CS2(=O)=O | true | CCCC1C2C(C)(C)CC(C)C12C | O=S1(=O)CCC2CC21 | 202.275 | 49.9926 | 0.3565 | 3 | 1 | 27 | 54.37 |
NC(C=C)C1(CS(O)(=O)=O)COC1 | C=CC(N)C1(CS(=O)(=O)O)COC1 | false | CCC(C)C1(CC(C)(C)C)CCC1 | C1COC1 | 207.251 | 47.84 | -0.5959 | 4 | 2 | 26 | 89.62 |
CC1OCC2CCC2ONS1(=O)=O | CC1OCC2CCC2ONS1(=O)=O | true | CC1CCC2CCC2CCC1(C)C | O=S1(=O)COCC2CCC2ON1 | 207.251 | 45.0665 | -0.0078 | 4 | 1 | 26 | 64.63 |
NC1=C(SN=C1)C1=C(SN=C1)C#C | C#Cc1sncc1-c1sncc1N | false | CCC1CCCC1C1CCCC1C | c1cc(-c2cnsc2)sn1 | 207.283 | 55.5694 | 1.8301 | 5 | 1 | 18 | 51.8 |
CC1COCOC(=C)C1S(N)(=O)=O | C=C1OCOCC(C)C1S(N)(=O)=O | false | CC1CCCCC(C)C1C(C)(C)C | C=C1CCCOCO1 | 207.251 | 47.1032 | -0.2024 | 4 | 1 | 26 | 78.62 |
CCS(=O)(=O)C(C)(NC)C1OC1C | CCS(=O)(=O)C(C)(NC)C1OC1C | true | CCC(C)(C)C(C)(CC)C1CC1C | C1CO1 | 207.295 | 51.2605 | 0.144 | 4 | 1 | 30 | 58.7 |
CC1=C2C(=CS1)C(C)(O)C2(O)C#C | C#CC1(O)c2c(csc2C)C1(C)O | false | CCC1(C)C2C(C)CCC2C1(C)C | c1scc2c1CC2 | 194.255 | 51.3566 | 1.09842 | 3 | 2 | 23 | 40.46 |
NS(=O)(=O)C1C2NC3C=NNC2C13 | NS(=O)(=O)C1C2NC3C=NNC2C31 | false | CC(C)(C)C1C2CC3CCCC2C31 | C1=NNC2C3CC2C1N3 | 202.239 | 46.5126 | -2.4287 | 5 | 3 | 23 | 96.58 |
CC12CC(N)(C1)C1=C2C=C(CO)S1 | CC12CC(N)(C1)c1sc(CO)cc12 | false | CCC1CC2C(C1)C1(C)CC2(C)C1 | c1cc2c(s1)C1CC2C1 | 195.287 | 52.6932 | 1.4595 | 3 | 2 | 26 | 46.25 |
CC1CC2CC3=NCS(=O)(=O)N3N12 | CC1CC2CC3=NCS(=O)(=O)N3N12 | true | CC1CC2CC3CCC(C)(C)C3C12 | O=S1(=O)CN=C2CC3CCN3N21 | 201.251 | 47.3838 | -0.2307 | 4 | 0 | 24 | 52.98 |
CC1ONC(=S)N2C1CC2(C)C=O | CC1ONC(=S)N2C1CC2(C)C=O | true | CCC1(C)CC2C(C)CCC(C)C21 | S=C1NOCC2CCN12 | 200.263 | 50.9937 | 0.2265 | 3 | 1 | 25 | 41.57 |
O=S1(=O)NC2CC22CC3CCC3C12 | O=S1(=O)NC2CC23CC2CCC2C31 | false | CC1(C)CC2CC23CC2CCC2C13 | O=S1(=O)NC2CC23CC2CCC2C31 | 199.275 | 47.5125 | 0.4766 | 2 | 1 | 26 | 46.17 |
CC=C(C)C1=C(NCC=C)SN=N1 | C=CCNc1snnc1C(C)=CC | false | CCCCC1CCCC1C(C)CC | c1csnn1 | 195.291 | 57.9207 | 2.5592 | 4 | 1 | 26 | 37.81 |
CC1ONC(NCCO)=NS1(=O)=O | CC1ONC(NCCO)=NS1(=O)=O | true | CCCCC1CCC(C)C(C)(C)C1 | O=S1(=O)CONC=N1 | 209.227 | 45.126 | -1.8651 | 6 | 3 | 24 | 100.02 |
CCC1(CNC)OC(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(CC)(CNC)O1 | false | CCCC1(CC)CC(C)CC1(C)C | C=C1CS(=O)(=O)CO1 | 205.279 | 50.9605 | 0.2708 | 4 | 1 | 28 | 55.4 |
C1C2NC2C2CC3=NSN=C3CC12 | C1c2nsnc2CC2C1CC1NC12 | false | C1CC2CC3CC4CC4C3CC2C1 | C1c2nsnc2CC2C1CC1NC12 | 193.275 | 49.6257 | 0.6132 | 4 | 1 | 24 | 47.72 |
CC(C#C)=C(C#N)N1SN=CC1=N | C#CC(C)=C(C#N)n1sncc1=N | false | CCC(C)C(CC)C1CCCC1C | N=c1cns[nH]1 | 190.231 | 49.2947 | 0.81185 | 5 | 1 | 19 | 65.46 |
CCC1=C(OCC=C1)C1=CC=CS1 | CCC1=C(c2cccs2)OCC=C1 | false | CCC1CCCCC1C1CCCC1 | C1=CCOC(c2cccs2)=C1 | 192.283 | 56.622 | 3.4556 | 2 | 0 | 25 | 9.23 |
NC1(COC2CC2C1)C1=NSN=C1 | NC1(c2cnsn2)COC2CC2C1 | false | CC1(C2CCCC2)CCC2CC2C1 | c1nsnc1C1COC2CC2C1 | 197.263 | 48.2384 | 0.5009 | 5 | 1 | 24 | 61.03 |
CC(C)NC1=C(Cl)C(=O)C=CN1C | CC(C)Nc1c(Cl)c(=O)ccn1C | false | CC(C)CC1C(C)CCC(C)C1C | O=c1cc[nH]cc1 | 200.669 | 55.4517 | 1.859 | 3 | 1 | 26 | 34.03 |
ON=C1SC(C#N)=C2C3CC3NN12 | N#Cc1sc(=NO)n2c1C1CC1N2 | false | CCC1CC(CC)C2C1CC1CC12 | N=c1scc2n1NC1CC21 | 194.219 | 44.8802 | 0.12418 | 6 | 2 | 19 | 73.34 |
C=C1OC2=NC=C(S2)C2OC2C#C1 | C=C1C#CC2OC2c2cnc(s2)O1 | false | CC1CCC2CC2C2CCC(C1)C2 | C=C1C#CC2OC2c2cnc(s2)O1 | 191.211 | 47.272 | 1.4925 | 4 | 0 | 18 | 34.65 |
NC(=S)NOC1(CCC=NO1)C=C | C=CC1(ONC(N)=S)CCC=NO1 | false | CCC1(CCC(C)C)CCCCC1 | C1=NOCCC1 | 201.251 | 52.7451 | 0.4297 | 4 | 2 | 24 | 68.87 |
CCC12CC1(CS(N)(=O)=O)CCN2 | CCC12CC1(CS(N)(=O)=O)CCN2 | true | CCC12CCCC1(CC(C)(C)C)C2 | C1CC2CC2N1 | 204.295 | 50.6659 | -0.1929 | 3 | 2 | 29 | 72.19 |
C1C2OC3CC2C1OC1=C3C=CS1 | c1cc2c(s1)OC1CC3OC2CC13 | false | C1CC2CC3CC4CC(CC34)C2C1 | c1cc2c(s1)OC1CC3OC2CC13 | 194.255 | 49.073 | 2.359 | 3 | 0 | 23 | 18.46 |
ON1N=CSC1=NC1CCC(=C)C1 | C=C1CCC(N=c2scnn2O)C1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1CCC(N=c2[nH]ncs2)C1 | 197.263 | 49.6305 | 1.1913 | 5 | 1 | 24 | 50.41 |
CNN1SC2=NC(=N)C=C(C)C2=C1 | CNn1cc2c(C)cc(=N)nc-2s1 | false | CCC1CC2CC(C)CC(C)C2C1 | N=c1ccc2c[nH]sc-2n1 | 194.263 | 52.6024 | 1.01059 | 5 | 2 | 23 | 53.7 |
O=S1(=O)C2OC2C=C1OCCC#N | N#CCCOC1=CC2OC2S1(=O)=O | false | CCCCCC1CC2CC2C1(C)C | O=S1(=O)C=CC2OC21 | 201.203 | 41.8458 | -0.08862 | 5 | 0 | 20 | 79.69 |
CC1=NCCC=CC2=CNSC2=N1 | CC1=NCCC=CC2=CNSC2=N1 | true | CC1CCCCCC2CCCC2C1 | C1=CC2=CNSC2=NC=NCC1 | 193.275 | 57.9777 | 1.8985 | 4 | 1 | 24 | 36.75 |
CCC(CC)C(CC)C1=CN=NS1 | CCC(CC)C(CC)c1cnns1 | false | CCC(CC)C(CC)C1CCCC1 | c1csnn1 | 198.335 | 57.013 | 3.4679 | 3 | 0 | 31 | 25.78 |
CC(N)(C1CC1N)C1=CNC(=O)S1 | CC(N)(c1c[nH]c(=O)s1)C1CC1N | false | CC1CCC(C(C)(C)C2CC2C)C1 | O=c1[nH]cc(CC2CC2)s1 | 199.279 | 52.5615 | -0.0425 | 4 | 3 | 26 | 84.9 |
CCOC(=O)C(C)NC(=S)NNC | CCOC(=O)C(C)NC(=S)NNC | true | CCCC(C)CC(C)C(C)CCC | 205.283 | 54.0241 | -0.4635 | 4 | 3 | 28 | 62.39 | |
CN(NC=O)S(=O)(=O)C1(N)CCC1 | CN(NC=O)S(=O)(=O)C1(N)CCC1 | true | CCCC(C)C(C)(C)C1(C)CCC1 | C1CCC1 | 207.255 | 46.6519 | -1.2521 | 4 | 2 | 26 | 92.5 |
CC=CC(O)CC1=CC(Cl)=C(N)O1 | CC=CC(O)Cc1cc(Cl)c(N)o1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccoc1 | 201.653 | 52.6552 | 1.9947 | 3 | 2 | 25 | 59.39 |
OS(=O)(=O)CN1CC2ON=CC2=C1 | O=S(=O)(O)CN1C=C2C=NOC2C1 | false | CC(C)(C)CC1CC2CCCC2C1 | C1=NOC2CNC=C12 | 204.207 | 44.5696 | -0.5842 | 5 | 1 | 21 | 79.2 |
CC1OCC(C2OC12)S(=O)(=O)C=C | C=CS(=O)(=O)C1COC(C)C2OC21 | false | CCC(C)(C)C1CCC(C)C2CC21 | C1CC2OC2CO1 | 204.247 | 46.9798 | 0.0994 | 4 | 0 | 25 | 55.9 |
CN1C(=N)SC(CN)=C1CON=C | C=NOCc1c(CN)sc(=N)n1C | false | CCCCC1C(CC)CC(C)C1C | N=c1[nH]ccs1 | 200.267 | 51.3741 | 0.15697 | 6 | 2 | 25 | 76.39 |
CN1CCC2=CC3=C(SC(=O)O3)N12 | CN1CCc2cc3oc(=O)sc3n21 | false | CC1CC2CC3CCC(C)C3C2C1 | O=c1oc2cc3n(c2s1)NCC3 | 196.231 | 51.063 | 0.7799 | 5 | 0 | 21 | 38.38 |
CC1CC2ON3C(SC=C3C12)=NN | CC1CC2On3c(csc3=NN)C12 | false | CCC1CCC2C1CC1CC(C)C12 | N=c1scc2n1OC1CCC21 | 197.263 | 48.9494 | 0.2582 | 5 | 1 | 24 | 52.54 |
C1NC2=CN=CC(=C12)C1=CN=CS1 | c1ncc(-c2cncc3c2CN3)s1 | false | C1CCC(C2CCCC3CCC32)C1 | c1ncc(-c2cncc3c2CN3)s1 | 189.243 | 52.6717 | 2.1306 | 4 | 1 | 20 | 37.81 |
CC1C2NC(C2S(N)(=O)=O)C1CN | CC1C(CN)C2NC1C2S(N)(=O)=O | false | CCC1C(C)C2CC1C2C(C)(C)C | C1CC2CC1N2 | 205.283 | 49.3153 | -1.7915 | 4 | 3 | 28 | 98.21 |
CCC(CN)N(CC)C1=NC=CS1 | CCC(CN)N(CC)c1nccs1 | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 199.323 | 58.2674 | 1.7067 | 4 | 1 | 30 | 42.15 |
NC1CC=C(C1)OCC1=NSC=N1 | NC1CC=C(OCc2ncsn2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C1=C(OCc2ncsn2)CCC1 | 197.263 | 49.9904 | 1.0597 | 5 | 1 | 24 | 61.03 |
CC12CC1(O)CC1CN1N2C(N)=S | CC12CC1(O)CC1CN1N2C(N)=S | true | CC(C)C1C2CC2CC2(C)CC12C | C1C2CC3CN3NC12 | 199.279 | 51.7072 | -0.5716 | 3 | 2 | 26 | 52.5 |
CC(=C)C(O)C1=NC(=CS1)C(C)=O | C=C(C)C(O)c1nc(C(C)=O)cs1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cscn1 | 197.259 | 51.8923 | 1.9552 | 4 | 1 | 24 | 50.19 |
CCC1=CC=CC1=CS(=O)(=O)CO | CCC1=CC=CC1=CS(=O)(=O)CO | true | CCC1CCCC1CC(C)(C)CC | C=C1C=CC=C1 | 200.259 | 51.6026 | 1.1411 | 3 | 1 | 25 | 54.37 |
COC1C(CC(=O)C=O)CS1(=O)=O | COC1C(CC(=O)C=O)CS1(=O)=O | true | CCC(C)CC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 206.219 | 43.7618 | -0.8384 | 5 | 0 | 23 | 77.51 |
N#CC1=NSC=C1C=C1CC=CO1 | N#Cc1nscc1C=C1CC=CO1 | false | CCC1CCCC1CC1CCCC1 | C1=COC(=Cc2cnsc2)C1 | 190.227 | 49.648 | 2.28968 | 4 | 0 | 19 | 45.91 |
CC1NC(C)S(=O)(=O)OC1C=NN | CC1NC(C)S(=O)(=O)OC1C=NN | true | CCCC1CC(C)(C)C(C)CC1C | O=S1(=O)CNCCO1 | 207.255 | 48.5319 | -1.0164 | 6 | 2 | 26 | 93.78 |
CC(=C)CC(N)C=CC1=NC=CS1 | C=C(C)CC(N)C=Cc1nccs1 | false | CC(C)CC(C)CCC1CCCC1 | c1cscn1 | 194.303 | 58.5544 | 2.4498 | 3 | 1 | 27 | 38.91 |
CCOC(=O)NC1=CSC(CC)=C1 | CCOC(=O)Nc1csc(CC)c1 | false | CCCC(C)CC1CCC(CC)C1 | c1ccsc1 | 199.275 | 54.3417 | 2.8789 | 3 | 1 | 26 | 38.33 |
OC(=O)C1CC2=C(SC=C2)C2NC12 | O=C(O)C1Cc2ccsc2C2NC12 | false | CC(C)C1CC2CCCC2C2CC12 | c1cc2c(s1)C1NC1CC2 | 195.243 | 48.8135 | 1.0179 | 3 | 2 | 22 | 59.24 |
CN1N=C2NC3(CC3)C=C2S1(=O)=O | CN1N=C2NC3(C=C2S1(=O)=O)CC3 | false | CC1CC2CC3(CC3)CC2C1(C)C | O=S1(=O)NN=C2NC3(C=C21)CC3 | 199.235 | 47.3015 | -0.4052 | 4 | 1 | 22 | 61.77 |
O=CC1(CN1N1CCNC1=S)C=O | O=CC1(C=O)CN1N1CCNC1=S | false | CCC1(CC)CC1C1CCCC1C | S=C1NCCN1N1CC1 | 199.235 | 48.8717 | -1.4563 | 4 | 1 | 22 | 52.42 |
CC(C)(C=C)C12CC1S(=O)(=O)CC2 | C=CC(C)(C)C12CCS(=O)(=O)C1C2 | false | CCC(C)(C)C12CCC(C)(C)C1C2 | O=S1(=O)CCC2CC21 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CN1C2CC2(C=CN1C(N)=S)C#C | C#CC12C=CN(C(N)=S)N(C)C1C2 | false | CCC12CCC(C(C)C)C(C)C1C2 | C1=CC2CC2NN1 | 193.275 | 55.1984 | 0.298 | 2 | 1 | 24 | 32.5 |
OC1=C(OC(=CC=C)C#C)SN=C1 | C#CC(=CC=C)Oc1sncc1O | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 193.227 | 51.5198 | 1.9306 | 4 | 1 | 20 | 42.35 |
CCNCCN1CCN(C=C)C1=S | C=CN1CCN(CCNCC)C1=S | false | CCCCCC1CCC(CC)C1C | S=C1NCCN1 | 199.323 | 59.6177 | 0.6419 | 2 | 1 | 30 | 18.51 |
NC1=C(C=C(O)S1)C1(CCO1)C=C | C=CC1(c2cc(O)sc2N)CCO1 | false | CCC1(C2CC(C)CC2C)CCC1 | c1cc(C2CCO2)cs1 | 197.259 | 52.8402 | 1.8375 | 4 | 2 | 24 | 55.48 |
CN1C(=N)NN2C(O)=C(C)C(Cl)=C12 | Cc1c(Cl)c2n(C)c(=N)[nH]n2c1O | false | CC1CC2C(C)C(C)C(C)C2C1C | N=c1[nH]c2cccn2[nH]1 | 200.629 | 47.9852 | 0.75279 | 4 | 3 | 22 | 69.21 |
CC(O)(C(C=O)=CN)C1=NN=CS1 | CC(O)(C(C=O)=CN)c1nncs1 | false | CCC(CC)C(C)(C)C1CCCC1 | c1nncs1 | 199.235 | 47.8142 | -0.2129 | 6 | 2 | 22 | 89.1 |
OC1C23NC(C=C2CC=C3)S1(=O)=O | O=S1(=O)C2C=C3CC=CC3(N2)C1O | false | CC1C(C)(C)C2CC3CCCC31C2 | O=S1(=O)CC23C=CCC2=CC1N3 | 199.231 | 46.4213 | -0.7124 | 4 | 2 | 22 | 66.4 |
CCOC1=CC=C(S1)C1(C)CNC1 | CCOc1ccc(C2(C)CNC2)s1 | false | CCCC1CCC(C2(C)CCC2)C1 | c1csc(C2CNC2)c1 | 197.303 | 55.7097 | 2.0077 | 3 | 1 | 28 | 21.26 |
CC=CC(C)(NC(N)=S)C(O)CO | CC=CC(C)(NC(N)=S)C(O)CO | true | CCCC(C)(CC(C)C)C(C)CC | 204.295 | 56.2327 | -0.4924 | 3 | 4 | 29 | 78.51 | |
NC1=C(Cl)C=C2C3C(CC3=O)ON12 | Nc1c(Cl)cc2n1OC1CC(=O)C21 | false | CC1CC2C(CC3CC(C)C32)C1C | O=C1CC2On3cccc3C12 | 198.609 | 46.5874 | 0.5909 | 4 | 1 | 20 | 57.25 |
CC12CC3NC(=S)NCC3(N)C1O2 | CC12CC3NC(=S)NCC3(N)C1O2 | true | CC1CCC2(C)C(C1)CC1(C)CC12 | S=C1NCC2C(CC3OC32)N1 | 199.279 | 52.3378 | -0.9086 | 3 | 3 | 26 | 62.61 |
CC1OC2C1ON1C(=O)SC(C)=C21 | Cc1sc(=O)n2c1C1OC(C)C1O2 | false | CC1CC2C1CC1C(C)CC(C)C12 | O=c1scc2n1OC1COC21 | 199.231 | 46.972 | 0.48882 | 5 | 0 | 22 | 40.46 |
CNC1CS(=O)(=O)C1CC#CC#C | C#CC#CCC1C(NC)CS1(=O)=O | false | CCCCCC1C(CC)CC1(C)C | O=S1(=O)CCC1 | 197.259 | 51.6485 | -0.6019 | 3 | 1 | 24 | 46.17 |
CC1=CC2=C(C=CS2)C(O)CNC1 | CC1=Cc2sccc2C(O)CNC1 | false | CC1CCCC(C)C2CCCC2C1 | C1=Cc2sccc2CCNC1 | 195.287 | 55.7995 | 1.788 | 3 | 2 | 26 | 32.26 |
O=S1(=O)CC23OC2CC2NCC32N1 | O=S1(=O)CC23OC2CC2NCC23N1 | false | CC1(C)CC23CCC2CC2CC23C1 | O=S1(=O)CC23OC2CC2NCC23N1 | 202.235 | 43.6652 | -1.8287 | 4 | 2 | 23 | 70.73 |
COC1=CC(Cl)=C2OC=NN2C1=N | COc1cc(Cl)c2ocnn2c1=N | false | CCC1CC(C)C2CCCC2C1C | N=c1cccc2ocnn12 | 199.597 | 44.8747 | 1.06877 | 5 | 1 | 19 | 63.52 |
CC1=NN(N=C1N)C(=C)S(C)(=O)=O | C=C(n1nc(C)c(N)n1)S(C)(=O)=O | false | CC1CC(C(C)C(C)(C)C)CC1C | c1cn[nH]n1 | 202.239 | 49.3452 | -0.35848 | 6 | 1 | 23 | 90.87 |
CC1=CC(O)C=C1CS(=O)(=O)C=O | CC1=CC(O)C=C1CS(=O)(=O)C=O | true | CCC(C)(C)CC1CC(C)CC1C | C1=CCC=C1 | 202.231 | 48.3841 | -0.1614 | 4 | 1 | 23 | 71.44 |
S=C1NN2CC2CC2=CC=CN2N1 | S=C1NN2CC2Cc2cccn2N1 | false | CC1CC2CCCC2CC2CC2C1 | S=C1NN2CC2Cc2cccn2N1 | 194.263 | 53.7244 | 0.0614 | 3 | 2 | 23 | 32 |
O=CC12OC3C1C(=O)CC3S2(=O)=O | O=CC12OC3C1C(=O)CC3S2(=O)=O | true | CCC12CC3C(CC(C)C31)C2(C)C | O=C1CC2C3OC(C13)S2(=O)=O | 202.187 | 39.4898 | -1.3336 | 5 | 0 | 19 | 77.51 |
CNC1=C(C)C(C(O)C#C)=C(N)S1 | C#CC(O)c1c(N)sc(NC)c1C | false | CCC(C)C1C(C)CC(CC)C1C | c1ccsc1 | 196.275 | 56.8079 | 1.34702 | 4 | 3 | 25 | 58.28 |
CCCC1=C(C)SC2=C1CC1OC21 | CCCc1c(C)sc2c1CC1OC21 | false | CCCC1C(C)CC2C3CC3CC12 | c1cc2c(s1)C1OC1C2 | 194.299 | 54.369 | 3.00502 | 2 | 0 | 27 | 12.53 |
NC(=S)NC1=NC2C3CN3CC2O1 | NC(=S)NC1=NC2C(CN3CC23)O1 | false | CC(C)CC1CC2CC3CC3C2C1 | C1=NC2C(CN3CC23)O1 | 198.251 | 51.3781 | -1.3592 | 4 | 2 | 23 | 62.65 |
NN=COS(=O)(=O)CC(O)C1CC1 | NN=COS(=O)(=O)CC(O)C1CC1 | true | CCCCC(C)(C)CC(C)C1CC1 | C1CC1 | 208.239 | 46.282 | -0.9943 | 6 | 2 | 25 | 101.98 |
COC1=CS(=O)(=O)C(OC1=C)=CN | C=C1OC(=CN)S(=O)(=O)C=C1OC | false | CCC1CC(C)(C)C(CC)CC1C | C=C1C=CS(=O)(=O)C(=C)O1 | 203.219 | 46.5072 | 0.1905 | 5 | 1 | 22 | 78.62 |
N=CNC(=S)N1OCC(=C1)C1CO1 | N=CNC(=S)N1C=C(C2CO2)CO1 | false | CCCC(C)C1CCC(C2CC2)C1 | C1=C(C2CO2)CON1 | 199.235 | 50.1314 | -0.00213 | 4 | 2 | 22 | 60.88 |
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