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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC=C2N(C)S(=O)(=O)ON=C12 | CC1CC=C2C1=NOS(=O)(=O)N2C | false | CC1CCC2C1CCC(C)(C)C2C | O=S1(=O)NC2=CCCC2=NO1 | 202.235 | 47.0668 | 0.4729 | 4 | 0 | 23 | 58.97 |
CC=CN(CC=O)S(=O)(=O)C(C)O | CC=CN(CC=O)S(=O)(=O)C(C)O | true | CCCC(CCC)C(C)(C)C(C)C | 207.251 | 48.1846 | -0.311 | 4 | 1 | 26 | 74.68 | |
CC(C)CN1CC(N(C)C)S1(=O)=O | CC(C)CN1CC(N(C)C)S1(=O)=O | true | CC(C)CC1CC(C(C)C)C1(C)C | O=S1(=O)CCN1 | 206.311 | 52.8058 | 0.1755 | 3 | 0 | 31 | 40.62 |
CCCCCON=C1OC=C(C)S1 | CCCCCON=c1occ(C)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1occs1 | 201.291 | 52.362 | 2.67202 | 4 | 0 | 28 | 34.73 |
CCC1NCC(N)C1C1=NSC=N1 | CCC1NCC(N)C1c1ncsn1 | false | CCC1CCC(C)C1C1CCCC1 | c1nc(C2CCNC2)ns1 | 198.295 | 52.7071 | 0.3308 | 5 | 2 | 27 | 63.83 |
NCCC1C(COC=O)N1C(N)=S | NCCC1C(COC=O)N1C(N)=S | true | CCCCC1C(CCC)C1C(C)C | C1CN1 | 203.267 | 51.8878 | -1.1954 | 4 | 2 | 26 | 81.35 |
CNN1C(=O)C(O)C(NC1=S)C=C | C=CC1NC(=S)N(NC)C(=O)C1O | false | CCC1CC(C)C(CC)C(C)C1C | O=C1CCNC(=S)N1 | 201.251 | 51.6312 | -1.247 | 4 | 3 | 24 | 64.6 |
CC1C2C3NC1C(=C)CS(=O)(=O)C23 | C=C1CS(=O)(=O)C2C3NC1C(C)C32 | false | CC1CC(C)(C)C2C3CC1C(C)C32 | C=C1CS(=O)(=O)C2C3CC1NC32 | 199.275 | 50.0805 | -0.0541 | 3 | 1 | 26 | 46.17 |
CC12C(O)C1CS(=O)(=O)NCC2N | CC12C(N)CNS(=O)(=O)CC1C2O | false | CC1CCC(C)(C)CC2C(C)C12C | O=S1(=O)CC2CC2CCN1 | 206.267 | 47.3687 | -1.7563 | 4 | 3 | 27 | 92.42 |
CC(O)C1=NC=C(CNC(N)=S)S1 | CC(O)c1ncc(CNC(N)=S)s1 | false | CC(C)CCC1CCC(C(C)C)C1 | c1cscn1 | 217.319 | 56.3729 | 0.5296 | 4 | 3 | 24 | 71.17 |
CC(=O)S(=O)(=O)C1C2CN1CC2O | CC(=O)S(=O)(=O)C1C2CN1CC2O | true | CC1CC2CC1C2C(C)(C)C(C)C | C1CN2CC1C2 | 205.235 | 44.4586 | -1.4199 | 5 | 1 | 24 | 74.68 |
CNC(=S)NC1C2CC1C1CC2N1 | CNC(=S)NC1C2CC1C1CC2N1 | true | CCC(C)CC1C2CC1C1CC2C1 | C1C2CC1C1CC2N1 | 197.307 | 55.5071 | -0.1709 | 2 | 3 | 28 | 36.09 |
CC1N(C)CC(=C)OC2=C1N=NS2 | C=C1CN(C)C(C)c2nnsc2O1 | false | CC1CC(C)C(C)C2CCCC2C1 | C=C1CNCc2nnsc2O1 | 197.263 | 50.722 | 1.437 | 5 | 0 | 24 | 38.25 |
CCNC1=C(SC=C1NC=O)C#C | C#Cc1scc(NC=O)c1NCC | false | CCCC1CCC(CC)C1CCC | c1ccsc1 | 194.259 | 56.1044 | 1.7295 | 3 | 2 | 23 | 41.13 |
CN(C)C1=NC(CC(C)=C)=C(C)S1 | C=C(C)Cc1nc(N(C)C)sc1C | false | CC(C)CC1CC(C(C)C)CC1C | c1cscn1 | 196.319 | 59.696 | 2.63612 | 3 | 0 | 29 | 16.13 |
NC1=NC2=C(S1)C(=O)N(C=C)C=C2 | C=Cn1ccc2nc(N)sc2c1=O | false | CCC1CCC2CC(C)CC2C1C | O=c1[nH]ccc2ncsc12 | 193.231 | 54.6794 | 1.1407 | 5 | 1 | 20 | 60.91 |
N=CNS(=O)(=O)C12CN(C1)CCO2 | N=CNS(=O)(=O)C12CN(CCO1)C2 | false | CCCC(C)(C)C12CCCC(C1)C2 | C1CN2CC(C2)O1 | 205.239 | 45.9622 | -1.44503 | 5 | 2 | 24 | 82.49 |
CCOC1=CC(Cl)=C2N1CCC2=C | C=C1CCn2c(OCC)cc(Cl)c21 | false | CCCC1CC(C)C2C(C)CCC12 | C=C1CCn2cccc21 | 197.665 | 54.262 | 2.9571 | 2 | 0 | 25 | 14.16 |
OC1C2CNNC(=S)NNC12C#C | C#CC12NNC(=S)NNCC1C2O | false | CCC12CCC(C)CCCC1C2C | S=C1NNCC2CC2NN1 | 198.251 | 51.0686 | -2.164 | 4 | 5 | 23 | 68.35 |
CCC1=CC(=O)CS(=O)(=O)C2OC12 | CCC1=CC(=O)CS(=O)(=O)C2OC12 | true | CCC1CC(C)CC(C)(C)C2CC12 | O=C1C=CC2OC2S(=O)(=O)C1 | 202.231 | 45.8288 | 0.0452 | 4 | 0 | 23 | 63.74 |
C=C1OC2=NNCC2C2=NSC=C12 | C=C1OC2=NNCC2c2nscc21 | false | CC1CC2CCCC2C2CCCC12 | C=C1OC2=NNCC2c2nscc21 | 193.231 | 50.4117 | 1.1443 | 5 | 1 | 20 | 46.51 |
N=C1NC=C(S1)C1=CC(=O)C=NO1 | N=c1[nH]cc(-c2cc(=O)cno2)s1 | false | CC1CCCC(C2CCC(C)C2)C1 | N=c1[nH]cc(-c2cc(=O)cno2)s1 | 195.203 | 46.2914 | 0.57087 | 5 | 2 | 18 | 82.74 |
CCN=C1CS(=O)(=O)N=C(C)N1N | CCN=C1CS(=O)(=O)N=C(C)N1N | true | CCCC1CC(C)(C)CC(C)C1C | N=C1CS(=O)(=O)N=CN1 | 204.255 | 50.8982 | -0.6577 | 4 | 1 | 25 | 88.12 |
CC1NC(=S)NNC2C(=C)CC=C12 | C=C1CC=C2C(C)NC(=S)NNC12 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1CC=C2CNC(=S)NNC12 | 195.291 | 57.0951 | 0.6121 | 2 | 3 | 26 | 36.09 |
CN(C)C1=NSC2=C1N(O)C=C2N | CN(C)c1nsc2c(N)cn(O)c12 | false | CC(C)C1CCC2C(C)CC(C)C12 | c1cc2sncc2[nH]1 | 198.251 | 53.5339 | 0.9833 | 6 | 2 | 23 | 67.31 |
CCNC1=C(Cl)C(C)=C(CN)N1C | CCNc1c(Cl)c(C)c(CN)n1C | false | CCCC1C(C)C(C)C(CC)C1C | c1cc[nH]c1 | 201.701 | 57.2151 | 1.87742 | 3 | 2 | 29 | 42.98 |
CNN1C2=C(N=NO2)C(Cl)=C1C=C | C=Cc1c(Cl)c2nnoc2n1NC | false | CCC1C(C)C2CCCC2C1CC | c1cc2nnoc2[nH]1 | 198.613 | 50.1797 | 1.494 | 5 | 1 | 20 | 55.88 |
CC(CC#C)C1(N)C(C)NS1(=O)=O | C#CCC(C)C1(N)C(C)NS1(=O)=O | false | CCCC(C)C1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 202.279 | 51.0499 | -0.3777 | 3 | 2 | 27 | 72.19 |
O=S1(=O)CC2=NNCC2(CO1)C#N | N#CC12CNN=C1CS(=O)(=O)OC2 | false | CCC12CCCC1CC(C)(C)CC2 | O=S1(=O)CC2=NNCC2CO1 | 201.207 | 43.2225 | -1.18442 | 6 | 1 | 20 | 91.55 |
CS(=O)(=O)C1=CC23CC2OCC3=C1 | CS(=O)(=O)C1=CC23CC2OCC3=C1 | true | CC(C)(C)C1CC2CCC3CC23C1 | C1=CC23CC2OCC3=C1 | 198.243 | 47.7998 | 0.6438 | 3 | 0 | 23 | 43.37 |
OCS(=O)(=O)C1=C(CC(O)C1)C=C | C=CC1=C(S(=O)(=O)CO)CC(O)C1 | false | CCC1CC(C)CC1C(C)(C)CC | C1=CCCC1 | 204.247 | 48.4694 | -0.0542 | 4 | 2 | 25 | 74.6 |
OCCN=C1NC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(=NCCO)N1 | false | CCCCC1CC(CC)CC1(C)C | N=C1NC=CS1(=O)=O | 200.219 | 48.3593 | -1.1727 | 4 | 2 | 21 | 78.76 |
N=C1NSC(OC=CC2COC2)=N1 | N=c1nc(OC=CC2COC2)s[nH]1 | false | CC1CCC(CCCC2CCC2)C1 | N=c1nc(OC=CC2COC2)s[nH]1 | 199.235 | 46.3964 | 0.48957 | 5 | 2 | 22 | 70.99 |
CN=C1N(OC(C)=C1Cl)C=CC=C | C=CC=Cn1oc(C)c(Cl)c1=NC | false | CCCCC1CC(C)C(C)C1CC | N=c1cco[nH]1 | 198.653 | 53.459 | 2.23012 | 3 | 0 | 24 | 30.43 |
CC1OCC2(CC=CCO2)S1(=O)=O | CC1OCC2(CC=CCO2)S1(=O)=O | true | CC1CCC2(CCCCC2)C1(C)C | O=S1(=O)COCC12CC=CCO2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
OCCC1CC(=O)C=C1S(O)(=O)=O | O=C1C=C(S(=O)(=O)O)C(CCO)C1 | false | CCCC1CC(C)CC1C(C)(C)C | O=C1C=CCC1 | 206.219 | 44.4484 | -0.2705 | 4 | 2 | 23 | 91.67 |
CC1=CC(O)C2=C(SC(=O)N2)C=C1 | CC1=CC(O)c2[nH]c(=O)sc2C=C1 | false | CC1CCC2CC(C)CC2C(C)C1 | O=c1[nH]c2c(s1)C=CC=CC2 | 195.243 | 52.6905 | 1.4429 | 3 | 2 | 22 | 53.09 |
O=CC1C2(CNC2)CONS1(=O)=O | O=CC1C2(CNC2)CONS1(=O)=O | true | CCC1C(C)(C)CCCC12CCC2 | O=S1(=O)CC2(CNC2)CON1 | 206.223 | 43.1622 | -1.9919 | 5 | 2 | 23 | 84.5 |
OS(=O)(=O)CCC1CC=C(O1)C=C | C=CC1=CCC(CCS(=O)(=O)O)O1 | false | CCC1CCC(CCC(C)(C)C)C1 | C1=COCC1 | 204.247 | 48.8026 | 1.1231 | 3 | 1 | 25 | 63.6 |
NN1C(=S)NCC(=C)CC=C1C#C | C#CC1=CCC(=C)CNC(=S)N1N | false | CCC1CCC(C)CCC(C)C1C | C=C1CC=CNC(=S)NC1 | 193.275 | 57.3001 | 0.5136 | 2 | 2 | 24 | 41.29 |
N#CC1(CC2CN2C1)C1=NSN=N1 | N#CC1(c2nnsn2)CC2CN2C1 | false | CCC1(C2CCCC2)CC2CC2C1 | C1C(c2nnsn2)CN2CC12 | 193.235 | 44.973 | -0.21762 | 6 | 0 | 20 | 65.47 |
C=CC(=O)C1CN2C1COS2(=O)=O | C=CC(=O)C1CN2C1COS2(=O)=O | true | CCC(C)C1CC2C1CCC2(C)C | O=S1(=O)OCC2CCN21 | 203.219 | 44.0598 | -0.6831 | 4 | 0 | 22 | 63.68 |
CN(CCN)C1=COC=C(Cl)C1=O | CN(CCN)c1cocc(Cl)c1=O | false | CCCC(C)C1CCCC(C)C1C | O=c1ccocc1 | 202.641 | 52.3124 | 0.6881 | 4 | 1 | 24 | 59.47 |
CC1=CCCON(CCN)S1(=O)=O | CC1=CCCON(CCN)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=S1(=O)C=CCCON1 | 206.267 | 49.0062 | -0.184 | 4 | 1 | 27 | 72.63 |
C=C1CNS(=O)(=O)ON=C(C1)C=O | C=C1CNS(=O)(=O)ON=C(C=O)C1 | false | CCC1CCC(C)(C)CCC(C)C1 | C=C1CC=NOS(=O)(=O)NC1 | 204.207 | 45.2635 | -0.6478 | 5 | 1 | 21 | 84.83 |
NC1=NC(=NO)C(O)(C#C)S1(=O)=O | C#CC1(O)C(=NO)N=C(N)S1(=O)=O | false | CCC1CC(C)C(C)(C)C1(C)CC | N=C1CS(=O)(=O)C=N1 | 203.179 | 43.5465 | -2.161 | 6 | 3 | 18 | 125.34 |
CC1=NC(C(N)=N)=C(S1)C(=C)C=O | C=C(C=O)c1sc(C)nc1C(=N)N | false | CCC(C)C1CC(C)CC1C(C)C | c1cscn1 | 195.247 | 52.9651 | 0.94769 | 4 | 2 | 22 | 79.83 |
N=C1NNC2CC3=CSN=C3OC12 | N=C1NNC2Cc3csnc3OC12 | false | CC1CCC2CC3CCCC3CC12 | N=C1NNC2Cc3csnc3OC12 | 196.235 | 48.0201 | -0.09973 | 5 | 3 | 21 | 70.03 |
NC1CC(C1)N1N=CCOS1(=O)=O | NC1CC(N2N=CCOS2(=O)=O)C1 | false | CC1CC(C2CCCCC2(C)C)C1 | O=S1(=O)OCC=NN1C1CCC1 | 205.239 | 46.2002 | -0.9611 | 5 | 1 | 24 | 84.99 |
CC1=NC2=C(S1)N=C(NN)C=CC2 | Cc1nc2c(s1)N=C(NN)C=CC2 | false | CCC1CCCC2CC(C)CC2C1 | C1=CCc2ncsc2N=C1 | 194.263 | 54.1131 | 1.05712 | 5 | 2 | 23 | 63.3 |
ON=C1SN2C(=C1)C1=C2C=CC=N1 | ON=c1cc2n(s1)-c1cccnc1-2 | false | CCC1CC2C3CCCCC3C2C1 | N=c1cc2n(s1)-c1cccnc1-2 | 191.215 | 47.7845 | 1.2041 | 5 | 1 | 18 | 50.41 |
COCC1=C(OC)N(O)C(C)=C1Cl | COCc1c(Cl)c(C)n(O)c1OC | false | CCCC1C(C)C(C)C(C)C1CC | c1cc[nH]c1 | 205.641 | 48.6285 | 1.84222 | 4 | 1 | 25 | 43.62 |
CC1CNC(C2NC2C=C)S1(=O)=O | C=CC1NC1C1NCC(C)S1(=O)=O | false | CCC1CC1C1CCC(C)C1(C)C | O=S1(=O)CCNC1C1CN1 | 202.279 | 51.0812 | -0.7546 | 4 | 2 | 27 | 68.11 |
CC1=CN(CC1=NO)NS(C)(=O)=O | CC1=CN(NS(C)(=O)=O)CC1=NO | false | CCC1CC(CC(C)(C)C)CC1C | N=C1C=CNC1 | 205.239 | 47.664 | -0.4998 | 5 | 2 | 24 | 82 |
O=CNCCC1=CSC2=C1C=CS2 | O=CNCCc1csc2sccc12 | false | CCCCCC1CCC2CCCC12 | c1cc2ccsc2s1 | 211.311 | 57.4727 | 2.2513 | 3 | 1 | 22 | 29.1 |
COCS(=O)(=O)CN1CC=C(C)C1 | COCS(=O)(=O)CN1CC=C(C)C1 | true | CCCC(C)(C)CC1CCC(C)C1 | C1=CCNC1 | 205.279 | 50.9928 | 0.2245 | 4 | 0 | 28 | 46.61 |
NC1CN2C=C(Cl)C(=NO)C(O)=C12 | NC1Cn2cc(Cl)c(=NO)c(O)c21 | false | CCC1C(C)CC2CC(C)C2C1C | N=c1ccn2c(c1)CC2 | 201.613 | 45.3847 | 0.1504 | 5 | 3 | 21 | 83.77 |
CNC(CC1(CC1)NC(N)=S)C#N | CNC(C#N)CC1(NC(N)=S)CC1 | false | CCC(CC)CC1(CC(C)C)CC1 | C1CC1 | 198.295 | 54.9638 | -0.14612 | 3 | 3 | 27 | 73.87 |
NC(=S)N1CCC(CN1C=O)C=C | C=CC1CCN(C(N)=S)N(C=O)C1 | false | CCC1CCC(C(C)C)C(CC)C1 | C1CCNNC1 | 199.279 | 54.5654 | 0.1113 | 2 | 1 | 26 | 49.57 |
CC(=O)CC(C=C)C1=CC(N)=CS1 | C=CC(CC(C)=O)c1cc(N)cs1 | false | CCC(CC(C)C)C1CCC(C)C1 | c1ccsc1 | 195.287 | 56.9674 | 2.579 | 3 | 1 | 26 | 43.09 |
C(C1CO1)C1(CC1)N=C1NSN=N1 | C1OC1CC1(N=c2nns[nH]2)CC1 | false | C1CCC(CC2(CC3CC3)CC2)C1 | C1OC1CC1(N=c2nns[nH]2)CC1 | 198.251 | 46.1447 | 0.0884 | 5 | 1 | 23 | 66.46 |
C#CC12CNC1COC1=C2SC=N1 | C#CC12CNC1COc1ncsc12 | false | CCC12CCC1CCC1CCCC12 | c1nc2c(s1)C1CNC1CO2 | 192.243 | 49.9107 | 0.3783 | 4 | 1 | 21 | 34.15 |
COC=CC#CCC1=COC(=O)S1 | COC=CC#CCc1coc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1occs1 | 196.227 | 50.484 | 1.4073 | 4 | 0 | 21 | 39.44 |
NCCC1=CN=C2C=NS(=O)(=O)N12 | NCCc1cnc2n1S(=O)(=O)N=C2 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)N=Cc2nccn21 | 200.223 | 46.8972 | -1.0903 | 5 | 1 | 21 | 90.34 |
NC1CN(OCC1CO)S(N)(=O)=O | NC1CN(S(N)(=O)=O)OCC1CO | false | CCC1CCC(C(C)(C)C)CC1C | C1CCONC1 | 211.243 | 44.3164 | -2.6271 | 5 | 3 | 26 | 118.88 |
OC1C2CC3C=CCC23OS1(=O)=O | O=S1(=O)OC23CC=CC2CC3C1O | false | CC1C2CC3CCCC32CC1(C)C | O=S1(=O)CC2CC3C=CCC32O1 | 202.231 | 44.0966 | -0.0004 | 4 | 1 | 23 | 63.6 |
CC1C2C=NN(C12)C(=S)N(C)C=C | C=CN(C)C(=S)N1N=CC2C(C)C21 | false | CCC(C)C(C)C1CCC2C(C)C12 | C1=NNC2CC12 | 195.291 | 57.331 | 1.2825 | 2 | 0 | 26 | 18.84 |
CC(CN)CN1N=C(SC1=N)C#C | C#Cc1nn(CC(C)CN)c(=N)s1 | false | CCC(C)CC1CC(CC)CC1C | N=c1[nH]ncs1 | 196.279 | 52.1121 | 0.00017 | 5 | 2 | 25 | 67.69 |
CC1=NCC2=C(N=CS2)N1C1CC1 | CC1=NCc2scnc2N1C1CC1 | false | CC1CCC2CCCC2C1C1CC1 | C1=NCc2scnc2N1C1CC1 | 193.275 | 54.428 | 2.0439 | 4 | 0 | 24 | 28.49 |
OC(=O)CC=CN1C=CC(Cl)=C1O | O=C(O)CC=Cn1ccc(Cl)c1O | false | CC(C)CCCC1CCC(C)C1C | c1cc[nH]c1 | 201.609 | 48.6896 | 1.7925 | 3 | 2 | 21 | 62.46 |
CCC1(NC(=S)NOC1C=O)C#C | C#CC1(CC)NC(=S)NOC1C=O | false | CCC1CCC(C)CC1(CC)CC | S=C1NCCON1 | 198.247 | 51.6614 | -0.2548 | 3 | 2 | 23 | 50.36 |
C(CC1=NOC2CC12)C1=CSN=C1 | c1nscc1CCC1=NOC2CC12 | false | C1CCC(CCC2CCC3CC23)C1 | c1nscc1CCC1=NOC2CC12 | 194.259 | 50.85 | 1.8504 | 4 | 0 | 23 | 34.48 |
NC1=NSN=C1NC(CC=C)C=O | C=CCC(C=O)Nc1nsnc1N | false | CCCC(CC)CC1CCCC1C | c1cnsn1 | 198.251 | 52.6101 | 0.6758 | 6 | 2 | 23 | 80.9 |
CC(N)CON=C1CNC(=S)N1C | CC(N)CON=C1CNC(=S)N1C | true | CC(C)CCCC1CCC(C)C1C | N=C1CNC(=S)N1 | 202.283 | 55.4001 | -0.5164 | 4 | 2 | 27 | 62.88 |
CC1NN(CC1=C)C(=S)NC(C)=C | C=C(C)NC(=S)N1CC(=C)C(C)N1 | false | CC(C)CC(C)C1CC(C)C(C)C1 | C=C1CNNC1 | 197.307 | 58.9914 | 1.1594 | 2 | 2 | 28 | 27.3 |
CC(=N)N1OC2=CSC(C)=C2C1=C | C=C1c2c(csc2C)ON1C(C)=N | false | CC(C)C1CC2CCC(C)C2C1C | C=C1NOc2cscc21 | 194.259 | 53.9577 | 2.63379 | 3 | 1 | 23 | 36.32 |
CNS(=O)(=O)N(N1CC1)C(=C)C=O | C=C(C=O)N(N1CC1)S(=O)(=O)NC | false | CCC(C)C(C1CC1)C(C)(C)CC | C1CN1 | 205.239 | 46.5955 | -1.3042 | 4 | 1 | 24 | 69.49 |
ON1CC2COC=C2CNS1(=O)=O | O=S1(=O)NCC2=COCC2CN1O | false | CC1CC2CCCC2CCC1(C)C | O=S1(=O)NCC2=COCC2CN1 | 206.223 | 42.94 | -0.9441 | 4 | 2 | 23 | 78.87 |
NC1CN(C1)S(=O)(=O)C#CC=NO | NC1CN(S(=O)(=O)C#CC=NO)C1 | false | CCCCCC(C)(C)C1CC(C)C1 | C1CNC1 | 203.223 | 46.5227 | -1.62 | 5 | 2 | 22 | 95.99 |
CC(OC(N)=N)C#CC1=CC=NS1 | CC(C#Cc1ccns1)OC(=N)N | false | CC(C)CC(C)CCC1CCCC1 | c1cnsc1 | 195.247 | 51.4531 | 0.79317 | 4 | 2 | 22 | 71.99 |
C=CC1(NC(=N)C2=C1N=NS2)C=C | C=CC1(C=C)NC(=N)c2snnc21 | false | CCC1(CC)CC(C)C2CCCC21 | N=C1NCc2nnsc21 | 192.247 | 51.9454 | 1.03397 | 4 | 2 | 21 | 61.66 |
C=C(OC=O)C1=CN2C=NSC2=N1 | C=C(OC=O)c1cn2cnsc2n1 | false | CCCC(C)C1CC2CCCC2C1 | c1cn2cnsc2n1 | 195.203 | 47.047 | 0.9345 | 6 | 0 | 18 | 56.49 |
O=S1(=O)CCCCON=CC=CC1 | O=S1(=O)CC=CC=NOCCCC1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)CC=CC=NOCCCC1 | 203.263 | 51.4718 | 0.7536 | 4 | 0 | 26 | 55.73 |
ONS(=O)(=O)CC#CC1CN1C=O | O=CN1CC1C#CCS(=O)(=O)NO | false | CCC1CC1CCCC(C)(C)CC | C1CN1 | 204.207 | 43.043 | -1.861 | 4 | 2 | 21 | 86.48 |
CNC(=S)NN(C)C1=C(C)C=CO1 | CNC(=S)NN(C)c1occc1C | false | CCC(C)CC(C)C1CCCC1C | c1ccoc1 | 199.279 | 56.6414 | 1.03312 | 3 | 2 | 26 | 40.44 |
CC=C(C#N)C1CC1ONC(N)=S | CC=C(C#N)C1CC1ONC(N)=S | true | CCC(CC)C1CC1CCC(C)C | C1CC1 | 197.263 | 52.2711 | 0.60958 | 3 | 2 | 24 | 71.07 |
CCS(=O)(=O)C(=O)C1NC1C(C)=C | C=C(C)C1NC1C(=O)S(=O)(=O)CC | false | CCC(C)(C)C(C)C1CC1C(C)C | C1CN1 | 203.263 | 49.9935 | -0.1358 | 4 | 1 | 26 | 73.15 |
CC(=O)CC1=C2SC=CC2=NN1O | CC(=O)Cc1c2sccc2nn1O | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2n[nH]cc2s1 | 196.231 | 49.1795 | 1.4666 | 5 | 1 | 21 | 55.12 |
COC1=NC2=C(S1)SC(C=C)=C2N | C=Cc1sc2sc(OC)nc2c1N | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2ncsc2s1 | 212.299 | 58.5524 | 2.5916 | 5 | 1 | 21 | 48.14 |
COS(=O)(=O)C12N=CNC1C2C#C | C#CC1C2NC=NC12S(=O)(=O)OC | false | CCC1C2CCCC12C(C)(C)CC | C1=NC2CC2N1 | 200.219 | 46.3985 | -1.078 | 5 | 1 | 21 | 67.76 |
CCNC(C)(CO)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)(CO)NCC | false | CCCC(C)(C)C(C)(CC)CCC | 209.267 | 49.3693 | -0.2057 | 5 | 2 | 28 | 75.63 | |
CC1CC=CCN(C)C2=NSC=C12 | CC1CC=CCN(C)c2nscc21 | false | CC1CCCCC(C)C2CCCC12 | C1=CCNc2nscc2CC1 | 194.303 | 57.556 | 2.6427 | 3 | 0 | 27 | 16.13 |
NN1C(=O)SC=C1CC=CCC#C | C#CCC=CCc1csc(=O)n1N | false | CCCCCCC1CCC(C)C1C | O=c1[nH]ccs1 | 194.259 | 55.0234 | 0.7456 | 4 | 1 | 23 | 48.02 |
COCC1=C2C=CSN2C(=N)N1N | COCc1c2ccsn2c(=N)n1N | false | CCCC1C(C)C(C)C2CCCC12 | N=c1[nH]cc2ccsn12 | 198.251 | 49.9821 | 0.14197 | 6 | 2 | 23 | 68.44 |
NC1=C2C(=CS1)C=C(O)N=C2CO | Nc1scc2cc(O)nc(CO)c12 | false | CCC1CC(C)CC2CCC(C)C12 | c1cc2cscc2cn1 | 196.231 | 51.62 | 1.0764 | 5 | 3 | 21 | 79.37 |
CC1=CC(=N)N(S1)C(=C)C(O)CO | C=C(C(O)CO)n1sc(C)cc1=N | false | CCC(C)C(C)C1CC(C)CC1C | N=c1ccs[nH]1 | 200.263 | 51.3233 | 0.16139 | 5 | 3 | 25 | 69.24 |
CC12C3NC3C(O)C1(C)N2C(N)=S | CC12C(O)C3NC3C1(C)N2C(N)=S | false | CC(C)C1C2(C)C(C)C3CC3C12C | C1C2NC2C2NC12 | 199.279 | 52.1529 | -1.2221 | 3 | 3 | 26 | 71.2 |
OCC1C=CCN1C1=C(O)N=NS1 | OCC1C=CCN1c1snnc1O | false | CCC1CCCC1C1CCCC1C | C1=CCN(c2cnns2)C1 | 199.235 | 48.9336 | -0.0192 | 6 | 2 | 22 | 69.48 |
CN(C)S(=O)(=O)C1(C)OC=NN=C1 | CN(C)S(=O)(=O)C1(C)C=NN=CO1 | false | CC(C)C(C)(C)C1(C)CCCCC1 | C1=NN=COC1 | 205.239 | 49.0808 | -0.3617 | 5 | 0 | 24 | 71.33 |
CCCN1NC(=S)NC2=C1N=CS2 | CCCN1NC(=S)Nc2scnc21 | false | CCCC1CC(C)CC2CCCC12 | S=C1NNc2ncsc2N1 | 214.319 | 59.1074 | 1.5745 | 4 | 2 | 23 | 40.19 |
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