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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NC=CC(Cl)=C1C=CC=C | C=CC=Cc1c(Cl)ccnc1CC | false | CCCCC1C(C)CCCC1CC | c1ccncc1 | 193.677 | 57.856 | 3.4966 | 1 | 0 | 25 | 12.89 |
CS(=O)(=O)C1COC2CNCC1O2 | CS(=O)(=O)C1COC2CNCC1O2 | true | CC(C)(C)C1CCC2CCCC1C2 | C1CC2CNCC(O1)O2 | 207.251 | 46.1145 | -1.2557 | 5 | 1 | 26 | 64.63 |
CC1(CN(C=NO)S(=O)(=O)C1)C=O | CC1(C=O)CN(C=NO)S(=O)(=O)C1 | false | CCCC1CC(C)(CC)CC1(C)C | O=S1(=O)CCCN1 | 206.223 | 44.9423 | -0.7455 | 5 | 1 | 23 | 87.04 |
NC1C(CC2=C1C=CO2)S(N)(=O)=O | NC1c2ccoc2CC1S(N)(=O)=O | false | CC1C2CCCC2CC1C(C)(C)C | c1cc2c(o1)CCC2 | 202.235 | 46.2356 | -0.5074 | 4 | 2 | 23 | 99.32 |
CC1=CS(=O)(=O)C2COC1C=NO2 | CC1=CS(=O)(=O)C2COC1C=NO2 | true | CC1CC(C)(C)C2CCCC1CC2 | O=S1(=O)C=CC2C=NOC1CO2 | 203.219 | 45.7818 | 0.0459 | 5 | 0 | 22 | 64.96 |
OC1COC2CS(=O)(=O)NC12C#C | C#CC12NS(=O)(=O)CC1OCC2O | false | CCC12CC(C)(C)CC1CCC2C | O=S1(=O)CC2OCCC2N1 | 203.219 | 44.2333 | -1.9489 | 4 | 2 | 22 | 75.63 |
N=C(NC=O)C1=NC(CC=O)=CS1 | N=C(NC=O)c1nc(CC=O)cs1 | false | CCCC1CCC(C(C)CCC)C1 | c1cscn1 | 197.219 | 47.9104 | -0.04413 | 5 | 2 | 20 | 82.91 |
CN1C2CC1(CC#C)S(=O)(=O)C=C2 | C#CCC12CC(C=CS1(=O)=O)N2C | false | CCCC12CC(CCC1(C)C)C2C | O=S1(=O)C=CC2CC1N2 | 197.259 | 50.4088 | 0.3522 | 3 | 0 | 24 | 37.38 |
O=CC1C=C(C2CO2)C2=CSC=C12 | O=CC1C=C(C2CO2)c2cscc21 | false | CCC1CC(C2CC2)C2CCCC12 | C1=C(C2CO2)c2cscc2C1 | 192.239 | 50.841 | 1.8264 | 3 | 0 | 21 | 29.6 |
O=S1(=O)NC2=C(SC=C2)C11CCC1 | O=S1(=O)Nc2ccsc2C12CCC2 | false | CC1(C)CC2CCCC2C12CCC2 | O=S1(=O)Nc2ccsc2C12CCC2 | 215.299 | 52.3905 | 1.8826 | 3 | 1 | 22 | 46.17 |
CN(C)C1C2CC(O2)C2=C1SC=C2 | CN(C)C1c2sccc2C2CC1O2 | false | CC(C)C1C2CC(C2)C2CCCC21 | c1cc2c(s1)CC1CC2O1 | 195.287 | 52.978 | 2.1944 | 3 | 0 | 26 | 12.47 |
NC(CC1CC1ON=C)S(N)(=O)=O | C=NOC1CC1CC(N)S(N)(=O)=O | false | CCCC1CC1CC(C)C(C)(C)C | C1CC1 | 207.255 | 48.2286 | -1.0295 | 5 | 2 | 26 | 107.77 |
CC(CS(O)(=O)=O)OC(=C)CC=O | C=C(CC=O)OC(C)CS(=O)(=O)O | false | CCCC(C)CC(C)CC(C)(C)C | 208.235 | 46.7836 | 0.382 | 4 | 1 | 25 | 80.67 | |
CC12COC(CO)(O1)C1=C2N=NS1 | CC12COC(CO)(O1)c1snnc12 | false | CCC12CCC(C)(C1)C1CCCC12 | C1OC2OC1c1nnsc12 | 200.219 | 43.0618 | -0.0412 | 6 | 1 | 21 | 64.47 |
CCC1=NS(=O)(=O)NC(C)=NC1=C | C=C1N=C(C)NS(=O)(=O)N=C1CC | false | CCC1CC(C)(C)CC(C)CC1C | C=C1C=NS(=O)(=O)NC=N1 | 201.251 | 52.0305 | 0.6175 | 3 | 1 | 24 | 70.89 |
CCNC1CCN=C2SNC(C)=C12 | CCNC1CCN=C2SNC(C)=C21 | false | CCCC1CCCC2CCC(C)C12 | C1=C2CCCN=C2SN1 | 197.307 | 57.8104 | 1.2921 | 4 | 2 | 28 | 36.42 |
CCC(=C)C(C=CCN)S(O)(=O)=O | C=C(CC)C(C=CCN)S(=O)(=O)O | false | CCCCC(C(C)CC)C(C)(C)C | 205.279 | 52.962 | 0.7239 | 3 | 2 | 28 | 80.39 | |
CC1ON=CN=CN2C=C(Cl)C1=C2 | CC1ON=CN=Cn2cc(Cl)c1c2 | false | CC1CCCCCC2CC(C)C1C2 | C1=NC=NOCc2ccn1c2 | 197.625 | 51.324 | 2.0524 | 4 | 0 | 21 | 38.88 |
CC1(C)CS(=O)(=O)C2OC2CCO1 | CC1(C)CS(=O)(=O)C2OC2CCO1 | true | CC1(C)CCCC2CC2C(C)(C)C1 | O=S1(=O)CCOCCC2OC21 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 55.9 |
CCN1C(CO)CS(=O)(=O)C1CO | CCN1C(CO)CS(=O)(=O)C1CO | true | CCC1CC(C)(C)C(CC)C1CC | O=S1(=O)CCNC1 | 209.267 | 47.9144 | -1.584 | 5 | 2 | 28 | 77.84 |
O=S(=O)(C#C)C1=C2OCCN2C=N1 | C#CS(=O)(=O)c1ncn2c1OCC2 | false | CCC(C)(C)C1CCC2CCCC21 | c1ncn2c1OCC2 | 198.203 | 43.7408 | -0.3601 | 5 | 0 | 19 | 61.19 |
CCOCC1(CS(=O)(=O)C#C)CC1 | C#CS(=O)(=O)CC1(COCC)CC1 | false | CCCCC1(CC(C)(C)CC)CC1 | C1CC1 | 202.275 | 50.7798 | 0.8086 | 3 | 0 | 27 | 43.37 |
CNC(C)CN1C(=O)SN=C1C#C | C#Cc1nsc(=O)n1CC(C)NC | false | CCC(C)CC1C(C)CCC1CC | O=c1[nH]cns1 | 197.263 | 52.8307 | -0.106 | 5 | 1 | 24 | 46.92 |
COCC1=CN2SC=CC2=NC1C | COCC1=CN2SC=CC2=NC1C | true | CCCC1CC2CCCC2CC1C | C1=CN2SC=CC2=NC1 | 196.275 | 55.426 | 1.7948 | 4 | 0 | 25 | 24.83 |
CC1=C(OC(OC=C)=N1)S(N)(=O)=O | C=COc1nc(C)c(S(N)(=O)=O)o1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | c1cocn1 | 204.207 | 43.4382 | 0.15272 | 5 | 1 | 21 | 95.42 |
CC1=CC2CC2C1C1=CSC=C1C | CC1=CC2CC2C1c1cscc1C | false | CC1CCCC1C1C(C)CC2CC21 | C1=CC(c2ccsc2)C2CC12 | 190.311 | 57.151 | 3.73612 | 1 | 0 | 27 | 0 |
O=S1(=O)CCC23CCC(OCO2)C13 | O=S1(=O)CCC23CCC(OCO2)C31 | false | CC1(C)CCC23CCCC(CC2)C13 | O=S1(=O)CCC23CCC(OCO2)C31 | 204.247 | 44.9818 | 0.079 | 4 | 0 | 25 | 52.6 |
CC(N)C1=C(C)C2=C(CC=CO2)S1 | Cc1c(C(C)N)sc2c1OC=CC2 | false | CC(C)C1CC2CCCCC2C1C | C1=COc2ccsc2C1 | 195.287 | 55.1304 | 2.52482 | 3 | 1 | 26 | 35.25 |
CC1CCC2=C1CC1=C2C(Cl)=CN1 | CC1CCC2=C1Cc1[nH]cc(Cl)c12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2c([nH]1)CC1=C2CCC1 | 193.677 | 54.8247 | 3.4077 | 0 | 1 | 25 | 15.79 |
CN1SC2=NN=CN(O)CC2=C1C | CC1=C2CN(O)C=NN=C2SN1C | false | CC1CCCC2CC(C)C(C)C2C1 | C1=NN=C2SNC=C2CN1 | 198.251 | 52.4735 | 0.9006 | 6 | 1 | 23 | 51.43 |
ON=C1NC2=C(S1)C1=CCCC1N2 | ON=c1[nH]c2c(s1)C1=CCCC1N2 | false | CCC1CC2CC3CCCC3C2C1 | N=c1[nH]c2c(s1)C1=CCCC1N2 | 195.247 | 50.6409 | 1.3374 | 4 | 3 | 22 | 60.41 |
COS(=O)(=O)C(C)=CN(C)C(C)=O | COS(=O)(=O)C(C)=CN(C)C(C)=O | true | CCC(C)(C)C(C)CC(C)C(C)C | 207.251 | 48.1298 | 0.3022 | 4 | 0 | 26 | 63.68 | |
NCC12CNC(C=C1)C1=CSN=C21 | NCC12C=CC(NC1)c1csnc12 | false | CCC12CCC(CC1)C1CCCC12 | C1=CC2NCC1c1nscc12 | 193.275 | 52.7301 | 0.5537 | 4 | 2 | 24 | 50.94 |
COCC(CN(C)C)NNC(N)=S | COCC(CN(C)C)NNC(N)=S | true | CCCC(CCC(C)C)CC(C)C | 206.315 | 57.2748 | -1.0992 | 4 | 3 | 31 | 62.55 | |
CC(C1(C)CN1)S(=O)(=O)NC=NO | CC(C1(C)CN1)S(=O)(=O)NC=NO | true | CCCCC(C)(C)C(C)C1(C)CC1 | C1CN1 | 207.255 | 48.2037 | -0.9263 | 5 | 3 | 26 | 100.7 |
CC1CS(=O)(=O)ON1C(C)=NC=N | CC(=NC=N)N1OS(=O)(=O)CC1C | false | CCCC(C)C1CC(C)(C)CC1C | O=S1(=O)CCNO1 | 205.239 | 48.0655 | -0.02263 | 4 | 1 | 24 | 82.82 |
CN1OCC2NC2(C)CNNC1=S | CN1OCC2NC2(C)CNNC1=S | true | CC1CCCC2(C)CC2CCC1C | S=C1NNCC2NC2CON1 | 202.283 | 52.7801 | -1.027 | 4 | 3 | 27 | 58.47 |
CCOC12CN(C1)C1=CSN=C1C2 | CCOC12Cc3nscc3N(C1)C2 | false | CCCC12CC3CCCC3C(C1)C2 | c1snc2c1N1CC(C2)C1 | 196.275 | 52.388 | 1.2945 | 4 | 0 | 25 | 25.36 |
CC=CN(CC1=CSC=C1)C(N)=N | CC=CN(Cc1ccsc1)C(=N)N | false | CCCC(CC1CCCC1)C(C)C | c1ccsc1 | 195.291 | 56.5901 | 1.97717 | 2 | 2 | 26 | 53.11 |
CN1CC1C1(C)C=NN=CS1(=O)=O | CN1CC1C1(C)C=NN=CS1(=O)=O | true | CC1CC1C1(C)CCCCC1(C)C | O=S1(=O)C=NN=CC1C1CN1 | 201.251 | 50.7268 | -0.4984 | 5 | 0 | 24 | 61.87 |
CC1=C2C(=NS1)C1COCC2(C)O1 | Cc1snc2c1C1(C)COCC2O1 | false | CC1CCC2C3CCCC(C)(C3)C12 | c1snc2c1C1COCC2O1 | 197.259 | 48.848 | 1.76822 | 4 | 0 | 24 | 31.35 |
CC1(C)CN(CC=NN)S(=O)(=O)O1 | CC1(C)CN(CC=NN)S(=O)(=O)O1 | true | CCCCC1CC(C)(C)CC1(C)C | O=S1(=O)NCCO1 | 207.255 | 48.3362 | -0.7135 | 5 | 1 | 26 | 84.99 |
CC1(C)OC2=NSN=C2NC1C=C | C=CC1Nc2nsnc2OC1(C)C | false | CCC1CC2CCCC2CC1(C)C | C1COc2nsnc2N1 | 197.263 | 52.2237 | 1.6756 | 5 | 1 | 24 | 47.04 |
CC(C)CC(=C)CN1SC=NC1=O | C=C(CC(C)C)Cn1scnc1=O | false | CC(C)CC(C)CC1CCCC1C | O=c1ncs[nH]1 | 198.291 | 54.969 | 1.9071 | 4 | 0 | 27 | 34.89 |
CCOC(=O)C1=CN(C)S(=O)(=O)C1 | CCOC(=O)C1=CN(C)S(=O)(=O)C1 | true | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 205.235 | 46.2658 | -0.2914 | 4 | 0 | 24 | 63.68 |
CON(C(N)=S)C(=O)C#CC1CN1 | CON(C(=O)C#CC1CN1)C(N)=S | false | CCC(C(C)C)C(C)CCC1CC1 | C1CN1 | 199.235 | 50.2071 | -1.4048 | 4 | 2 | 22 | 77.5 |
NC(=S)NC12CC3(O)CC1C2(O)C3 | NC(=S)NC12CC3(O)CC1C2(O)C3 | true | CC(C)CC12CC3(C)CC1C2(C)C3 | C1C2CC3C1C3C2 | 200.263 | 49.8927 | -1.1521 | 3 | 4 | 25 | 78.51 |
NN=C1SN(CCC=CC=C)C=N1 | C=CC=CCCn1cnc(=NN)s1 | false | CCCCCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 196.279 | 53.8084 | 0.8513 | 5 | 1 | 25 | 56.2 |
CC1=CC=COS(=O)(=O)C1=CC=O | CC1=CC=COS(=O)(=O)C1=CC=O | true | CCCC1C(C)CCCCC1(C)C | C=C1C=CC=COS1(=O)=O | 200.215 | 47.0488 | 0.8892 | 4 | 0 | 21 | 60.44 |
NC(CC1=CSC(OC=O)=C1)C#C | C#CC(N)Cc1csc(OC=O)c1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 195.243 | 51.5234 | 0.7863 | 4 | 1 | 22 | 52.32 |
C=NN=C1OC(C=O)S(=O)(=O)C1=C | C=NN=C1OC(C=O)S(=O)(=O)C1=C | true | CCCC1CC(CC)C(C)(C)C1C | C=C1C(=N)OCS1(=O)=O | 202.191 | 45.9808 | -0.5158 | 6 | 0 | 19 | 85.16 |
NNC1=NC2CC(O1)C1=C2C=CS1 | NNC1=NC2CC(O1)c1sccc12 | false | CCC1CC2CC(C1)C1CCCC21 | C1=NC2CC(O1)c1sccc12 | 195.247 | 50.2611 | 1.0835 | 5 | 2 | 22 | 59.64 |
CC1(C)C(=O)CC1(CO)S(C)(=O)=O | CC1(C)C(=O)CC1(CO)S(C)(=O)=O | true | CCC1(C(C)(C)C)CC(C)C1(C)C | O=C1CCC1 | 206.263 | 48.0656 | -0.2389 | 4 | 1 | 27 | 71.44 |
CC1CN(C)C(=S)N(O)C=NC1=O | CC1CN(C)C(=S)N(O)C=NC1=O | true | CC1CCC(C)C(C)C(C)CC1C | O=C1CCNC(=S)NC=N1 | 201.251 | 51.5165 | 0.0989 | 3 | 1 | 24 | 56.14 |
CNN=CCN(C)C1=C(Cl)C=CS1 | CNN=CCN(C)c1sccc1Cl | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 217.725 | 60.1507 | 2.0429 | 4 | 1 | 25 | 27.63 |
CC1C2CC1C(=C)C1=C2C(=O)SN1 | C=C1c2[nH]sc(=O)c2C2CC1C2C | false | CC1CCC2C(C)C3CC(C3C)C12 | C=C1c2[nH]sc(=O)c2C2CC1C2 | 193.271 | 53.9857 | 2.2028 | 2 | 1 | 24 | 32.86 |
CCOC1CC1C1(CN1)S(N)(=O)=O | CCOC1CC1C1(S(N)(=O)=O)CN1 | false | CCCC1CC1C1(C(C)(C)C)CC1 | C1CC1C1CN1 | 206.267 | 47.3619 | -1.0006 | 4 | 2 | 27 | 91.33 |
CC(C1=CC=NS1)=C1CON=CN1 | CC(=C1CON=CN1)c1ccns1 | false | CC(C1CCCCC1)C1CCCC1 | C1=NOCC(=Cc2ccns2)N1 | 195.247 | 52.2877 | 1.4372 | 5 | 1 | 22 | 46.51 |
CN1CC1C1=NNC(=S)NC(C)=C1 | CC1=CC(C2CN2C)=NNC(=S)N1 | false | CC1CCC(C2CC2C)CC(C)C1 | S=C1NC=CC(C2CN2)=NN1 | 196.279 | 56.4794 | 0.0379 | 3 | 2 | 25 | 39.43 |
CS(=O)(=O)C12CC1C(=NO)C(=C)O2 | C=C1OC2(S(C)(=O)=O)CC2C1=NO | false | CCC1C(C)CC2(C(C)(C)C)CC12 | C=C1OC2CC2C1=N | 203.219 | 45.1283 | 0.1213 | 5 | 1 | 22 | 75.96 |
CCNC1=CC2=C(S1)C(C)=C(O)S2 | CCNc1cc2sc(O)c(C)c2s1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2sccc2s1 | 213.327 | 60.2675 | 3.40862 | 4 | 2 | 24 | 32.26 |
CN(C)C1=NSC=C1C1(O)CC1O | CN(C)c1nscc1C1(O)CC1O | false | CC(C)C1CCCC1C1(C)CC1C | c1nscc1C1CC1 | 200.263 | 50.9616 | 0.1613 | 5 | 2 | 25 | 56.59 |
CCC(O)CC1=CC(CCN)=CS1 | CCC(O)Cc1cc(CCN)cs1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 199.319 | 57.0792 | 1.5627 | 3 | 2 | 30 | 46.25 |
CC1C2N(C=NC2=N)C(C)S1(=O)=O | CC1C2C(=N)N=CN2C(C)S1(=O)=O | false | CC1CCC2C1C(C)C(C)(C)C2C | N=C1N=CN2CS(=O)(=O)CC12 | 201.251 | 49.6895 | -0.16093 | 4 | 1 | 24 | 73.59 |
NCCC1CC2(N)CC2S(=O)(=O)N1 | NCCC1CC2(N)CC2S(=O)(=O)N1 | true | CCCC1CC(C)(C)C2CC2(C)C1 | O=S1(=O)NCCC2CC21 | 205.283 | 49.4553 | -1.5033 | 4 | 3 | 28 | 98.21 |
CC1CCC(C)=CC2=C(N1)SC=C2 | CC1=Cc2ccsc2NC(C)CC1 | false | CC1CCC(C)CC2CCCC2C1 | C1=Cc2ccsc2NCCC1 | 193.315 | 60.2887 | 3.7456 | 2 | 1 | 28 | 12.03 |
CCON=C1CN=C(N1)S(O)(=O)=O | CCON=C1CN=C(S(=O)(=O)O)N1 | false | CCCCC1CCC(C(C)(C)C)C1 | N=C1CN=CN1 | 207.211 | 46.0473 | -0.8166 | 5 | 2 | 22 | 100.35 |
OCC12CCCN1N=CCS2(=O)=O | O=S1(=O)CC=NN2CCCC21CO | false | CCC12CCCC1CCCC2(C)C | O=S1(=O)CC=NN2CCCC21 | 204.251 | 48.0356 | -0.815 | 5 | 1 | 25 | 69.97 |
N=C1NOC2C=CC(C=C2)S1(=O)=O | N=C1NOC2C=CC(C=C2)S1(=O)=O | true | CC1CCC2CCC(CC2)C1(C)C | N=C1NOC2C=CC(C=C2)S1(=O)=O | 200.219 | 46.7232 | -0.26603 | 4 | 2 | 21 | 79.25 |
OCC#CC1C(O)C2OC2S1(=O)=O | O=S1(=O)C(C#CCO)C(O)C2OC21 | false | CCCCC1C(C)C2CC2C1(C)C | O=S1(=O)CCC2OC21 | 204.203 | 42.2374 | -2.1351 | 5 | 2 | 21 | 87.13 |
O=C1C2CC(ON=C2)C2=C1N=CS2 | O=C1c2ncsc2C2CC1C=NO2 | false | CC1C2CCCC(C2)C2CCCC12 | O=C1c2ncsc2C2CC1C=NO2 | 194.215 | 46.8695 | 1.4028 | 5 | 0 | 19 | 51.55 |
CC1CCCC1(C=C)N(C)C(N)=S | C=CC1(N(C)C(N)=S)CCCC1C | false | CCC1(C(C)C(C)C)CCCC1C | C1CCCC1 | 198.335 | 60.4914 | 1.9066 | 1 | 1 | 31 | 29.26 |
CCC(N)C1(C)CC2=C(N1)C=CS2 | CCC(N)C1(C)Cc2sccc2N1 | false | CCC(C)C1(C)CC2CCCC2C1 | c1cc2c(s1)CCN2 | 196.319 | 58.3171 | 2.2121 | 3 | 2 | 29 | 38.05 |
CC12C=CCC11NCC2NS1(=O)=O | CC12C=CCC13NCC2NS3(=O)=O | false | CC1(C)CC2CCC13CCCC23C | O=S1(=O)NC2CNC13CC=CC23 | 200.263 | 48.4412 | -0.4463 | 3 | 2 | 25 | 58.2 |
COC12CC1N=C1CNC(=S)N1C2 | COC12CC1N=C1CNC(=S)N1C2 | true | CCC12CC3C(C)CCC3CC1C2 | S=C1NCC2=NC3CC3CN12 | 197.263 | 52.8867 | -0.2539 | 3 | 1 | 24 | 36.86 |
NC(=S)NC1CC2(CO2)C2CC1O2 | NC(=S)NC1CC2(CO2)C2CC1O2 | true | CC(C)CC1CC2(CC2)C2CC1C2 | C1CC2(CO2)C2CC1O2 | 200.263 | 50.2871 | -0.4816 | 3 | 2 | 25 | 59.81 |
CN1C2C(CC2(C)ONC1=S)C=O | CN1C(=S)NOC2(C)CC(C=O)C12 | false | CCC1CC2(C)CCC(C)C(C)C12 | S=C1NOC2CCC2N1 | 200.263 | 50.9457 | 0.084 | 3 | 1 | 25 | 41.57 |
CC1OC(=O)CCN2C=C(Cl)C=C12 | CC1OC(=O)CCn2cc(Cl)cc21 | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1CCn2cccc2CO1 | 199.637 | 48.566 | 2.1494 | 3 | 0 | 23 | 31.23 |
CC1C(CN)N(C)C(=S)NN=C1C | CC1=NNC(=S)N(C)C(CN)C1C | false | CCC1C(C)C(C)CCC(C)C1C | S=C1NCCC=NN1 | 200.311 | 58.6121 | 0.1456 | 3 | 2 | 29 | 53.65 |
NC(=O)NNC1=CSC(CC=O)=C1 | NC(=O)NNc1csc(CC=O)c1 | false | CCCC1CCC(CCC(C)C)C1 | c1ccsc1 | 199.235 | 50.4288 | 0.4847 | 4 | 3 | 22 | 84.22 |
NC1=NSC(C2CO2)=C1C1CC1O | Nc1nsc(C2CO2)c1C1CC1O | false | CC1CC1C1C(C)CCC1C1CC1 | c1nsc(C2CO2)c1C1CC1 | 198.247 | 48.5842 | 0.6448 | 5 | 2 | 23 | 71.67 |
COC1CNNS(=O)(=O)C=C1CO | COC1CNNS(=O)(=O)C=C1CO | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)C=CCCNN1 | 208.239 | 46.024 | -1.6848 | 5 | 3 | 25 | 87.66 |
CC1OC(C=C)(C=C)C2=CSC=C12 | C=CC1(C=C)OC(C)c2cscc21 | false | CCC1(CC)CC(C)C2CCCC21 | c1scc2c1COC2 | 192.283 | 55.891 | 3.4066 | 2 | 0 | 25 | 9.23 |
CC(=C)C1=NC(=O)C(=O)NC=C1Cl | C=C(C)c1nc(=O)c(=O)[nH]cc1Cl | false | CC(C)C1CC(C)C(C)CCC1C | O=c1nccc[nH]c1=O | 198.609 | 50.8457 | 0.8166 | 3 | 1 | 20 | 62.82 |
C=CC1CNCS(=O)(=O)ONC1=N | C=CC1CNCS(=O)(=O)ONC1=N | true | CCC1CCCC(C)(C)CCC1C | N=C1CCNCS(=O)(=O)ON1 | 205.239 | 47.4239 | -0.82243 | 5 | 3 | 24 | 91.28 |
CC12CC1N(OCOC2)S(C)(=O)=O | CC12COCON(S(C)(=O)=O)C1C2 | false | CC(C)(C)C1CCCCC2(C)CC12 | C1OCC2CC2NO1 | 207.251 | 45.0988 | -0.0541 | 4 | 0 | 26 | 55.84 |
NC1C2C3C1(N)C(N)C2NS3(=O)=O | NC1C2NS(=O)(=O)C3C2C(N)C13N | false | CC1C2CC(C)(C)C3C2C(C)C13C | O=S1(=O)NC2CC3CC2C31 | 204.255 | 45.9907 | -3.3479 | 5 | 4 | 25 | 124.23 |
CC(C=CC1=CN=NS1)C(O)C#C | C#CC(O)C(C)C=Cc1cnns1 | false | CCC(C)C(C)CCC1CCCC1 | c1csnn1 | 194.259 | 52.9468 | 1.1815 | 4 | 1 | 23 | 46.01 |
COC(C#CC)S(=O)(=O)C1CCO1 | CC#CC(OC)S(=O)(=O)C1CCO1 | false | CCCC(CC)C(C)(C)C1CCC1 | C1COC1 | 204.247 | 47.5238 | 0.1434 | 4 | 0 | 25 | 52.6 |
NC(=S)NCC1(CO)C=COC1=C | C=C1OC=CC1(CO)CNC(N)=S | false | CCC1(CCC(C)C)CCCC1C | C=C1CC=CO1 | 200.263 | 53.6719 | -0.1441 | 3 | 3 | 25 | 67.51 |
NC1C2=C(COS1(=O)=O)C=NC2=N | N=C1N=CC2=C1C(N)S(=O)(=O)OC2 | false | CC1CCC2CCC(C)(C)C(C)C12 | N=C1N=CC2=C1CS(=O)(=O)OC2 | 201.207 | 46.0919 | -1.01053 | 5 | 2 | 20 | 105.6 |
CN=C1NCC(C)(CO1)S(N)(=O)=O | CN=C1NCC(C)(S(N)(=O)=O)CO1 | false | CCC1CCC(C)(C(C)(C)C)CC1 | N=C1NCCCO1 | 207.255 | 48.8259 | -1.3608 | 4 | 2 | 26 | 93.78 |
CCC1(CCN1)C1NC2=NSC=C12 | CCC1(C2Nc3nscc32)CCN1 | false | CCC1(C2CC3CCCC32)CCC1 | c1snc2c1C(C1CCN1)N2 | 195.291 | 54.1194 | 1.7518 | 4 | 2 | 26 | 36.95 |
CC(O)C1C2CC(C2)CCS1(=O)=O | CC(O)C1C2CC(CCS1(=O)=O)C2 | false | CC(C)C1C2CC(CCC1(C)C)C2 | O=S1(=O)CCC2CC(C2)C1 | 204.291 | 50.0866 | 0.5805 | 3 | 1 | 29 | 54.37 |
CCC1(ON=C2SC=CN2O1)C#N | CCC1(C#N)ON=C2SC=CN2O1 | false | CCC1(CC)CCC2CCCC2C1 | C1=CN2OCON=C2S1 | 197.219 | 46.81 | 1.36908 | 6 | 0 | 20 | 57.85 |
OC1C2COC=C(C12)C1=NSC=N1 | OC1C2COC=C(c3ncsn3)C12 | false | CC1C2CCCC(C3CCCC3)C12 | C1=C(c2ncsn2)C2CC2CO1 | 196.231 | 46.8248 | 0.5161 | 5 | 1 | 21 | 55.24 |
NCCC12ON=CC1=CNS2(=O)=O | NCCC12ON=CC1=CNS2(=O)=O | true | CCCC12CCCC1CCC2(C)C | O=S1(=O)NC=C2C=NOC21 | 203.223 | 46.1179 | -1.1356 | 5 | 2 | 22 | 93.78 |
CC1(C)CCCC(=O)NNS1(=O)=O | CC1(C)CCCC(=O)NNS1(=O)=O | true | CC1CCCC(C)(C)C(C)(C)CC1 | O=C1CCCCS(=O)(=O)NN1 | 206.267 | 48.1282 | -0.1005 | 3 | 2 | 27 | 75.27 |
NN=C1CC(C=CS(N)(=O)=O)C=C1 | NN=C1C=CC(C=CS(N)(=O)=O)C1 | false | CCC1CCC(CCC(C)(C)C)C1 | N=C1C=CCC1 | 201.251 | 51.1166 | -0.3206 | 4 | 2 | 24 | 98.54 |
CCN=C(NC)N1N=CC(Cl)=C1C | CCN=C(NC)n1ncc(Cl)c1C | false | CCCC(CC)C1CCC(C)C1C | c1cn[nH]c1 | 200.673 | 54.4077 | 1.28832 | 3 | 1 | 26 | 42.21 |
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