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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1SN=NN1C(C=O)C(C)=C | C=C(C)C(C=O)n1nnsc1=NC | false | CCC1CCCC1C(CC)C(C)C | N=c1[nH]nns1 | 198.251 | 49.301 | 0.1862 | 6 | 0 | 23 | 60.14 |
CC1CC(O1)C1=CC(OC=C)=NS1 | C=COc1cc(C2CC(C)O2)sn1 | false | CCCC1CCC(C2CC(C)C2)C1 | c1cc(C2CCO2)sn1 | 197.259 | 50.844 | 2.5153 | 4 | 0 | 24 | 31.35 |
CNCCC(NS(N)(=O)=O)=CCO | CNCCC(=CCO)NS(N)(=O)=O | false | CCCCC(CCC)CC(C)(C)C | 209.271 | 49.9554 | -1.7348 | 4 | 4 | 28 | 104.45 | |
CCONC(=S)N(C)N1CC(N)C1 | CCONC(=S)N(C)N1CC(N)C1 | true | CCCCC(C)C(C)C1CC(C)C1 | C1CNC1 | 204.299 | 54.6711 | -0.6979 | 4 | 2 | 29 | 53.76 |
C=CC(OC=O)C(=O)C1=NN=CS1 | C=CC(OC=O)C(=O)c1nncs1 | false | CCCC(CC)C(C)C1CCCC1 | c1nncs1 | 198.203 | 45.3735 | 0.4484 | 6 | 0 | 19 | 69.15 |
CC1C2CC2C2=C1C(CO)=C(C)S2 | Cc1sc2c(c1CO)C(C)C1CC21 | false | CCC1C(C)CC2C3CC3C(C)C12 | c1cc2c(s1)C1CC1C2 | 194.299 | 54.2418 | 2.76942 | 2 | 1 | 27 | 20.23 |
CC1=CC(OS(N)(=O)=O)=CN=C1C | Cc1cc(OS(N)(=O)=O)cnc1C | false | CC1CCC(CC(C)(C)C)CC1C | c1ccncc1 | 202.235 | 47.4462 | 0.28074 | 4 | 1 | 23 | 82.28 |
CS(=O)(=O)CC(=NO)C(O)CC#C | C#CCC(O)C(CS(C)(=O)=O)=NO | false | CCCC(C)C(CC)CC(C)(C)C | 205.235 | 48.3891 | -0.7546 | 5 | 2 | 24 | 86.96 | |
CC=NOS(=O)(=O)C(=C)C1CC1N | C=C(C1CC1N)S(=O)(=O)ON=CC | false | CCCCC(C)(C)C(C)C1CC1C | C1CC1 | 204.251 | 49.3932 | 0.1994 | 5 | 1 | 25 | 81.75 |
CC1=NSN=C1C1=COC2CC12N | Cc1nsnc1C1=COC2CC12N | false | CC1CCCC1C1CCC2CC21C | C1=C(c2cnsn2)C2CC2O1 | 195.247 | 49.0314 | 0.68742 | 5 | 1 | 22 | 61.03 |
CC12OC1(C=C)C(=N)NCS2(=O)=O | C=CC12OC1(C)S(=O)(=O)CNC2=N | false | CCC12CC1(C)C(C)(C)CCC2C | N=C1NCS(=O)(=O)C2OC12 | 202.235 | 47.0672 | -0.38963 | 4 | 2 | 23 | 82.55 |
CC1CC2=C(C=C1)C(=O)NS2(=O)=O | CC1C=CC2=C(C1)S(=O)(=O)NC2=O | false | CC1CCC2C(C)CC(C)(C)C2C1 | O=C1NS(=O)(=O)C2=C1C=CCC2 | 199.231 | 47.0095 | 0.2961 | 3 | 1 | 22 | 63.24 |
S=C1NC2(CC2)C2N1C=NC21CC1 | S=C1NC2(CC2)C2N1C=NC21CC1 | true | CC1CC2(CC2)C2C1CCC21CC1 | S=C1NC2(CC2)C2N1C=NC21CC1 | 193.275 | 53.7827 | 0.6522 | 2 | 1 | 24 | 27.63 |
O=CCCNCC1=NSC(C=O)=C1 | O=CCCNCc1cc(C=O)sn1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 198.247 | 49.8892 | 0.6342 | 5 | 1 | 23 | 59.06 |
CS(=O)(=O)CC(=CC(O)CO)C#N | CS(=O)(=O)CC(C#N)=CC(O)CO | false | CCC(C)CC(CC)CC(C)(C)C | 205.235 | 46.4994 | -1.16582 | 5 | 2 | 24 | 98.39 | |
OCC1(O)C2NCC3C2C3S1(=O)=O | O=S1(=O)C2C3CNC(C32)C1(O)CO | false | CCC1(C)C2CCC3C2C3C1(C)C | O=S1(=O)CC2NCC3C2C31 | 205.235 | 43.5141 | -2.3179 | 5 | 3 | 24 | 86.63 |
OC1CC2NNS(=O)(=O)CC3C1C23 | O=S1(=O)CC2C3C(O)CC(NN1)C23 | false | CC1CC2CCC(C)(C)CC3C1C23 | O=S1(=O)CC2C3CCC(NN1)C32 | 204.251 | 44.94 | -1.5806 | 4 | 3 | 25 | 78.43 |
O=S(=O)(C#N)C1=NNC2CC2OC1 | N#CS(=O)(=O)C1=NNC2CC2OC1 | false | CCC(C)(C)C1CCC2CC2CC1 | C1=NNC2CC2OC1 | 201.207 | 43.2485 | -1.04352 | 6 | 1 | 20 | 91.55 |
NC1=CC2=C(CC3CC2(O)CO3)S1 | Nc1cc2c(s1)CC1CC2(O)CO1 | false | CC1CC2CC3CCC(C)(C3)C2C1 | c1cc2c(s1)CC1CC2CO1 | 197.259 | 50.6892 | 0.8629 | 4 | 2 | 24 | 55.48 |
CC(CCO)=CC1=C(SC=N1)C#N | CC(=Cc1ncsc1C#N)CCO | false | CCCC(C)CC1CCCC1CC | c1cscn1 | 194.259 | 52.1828 | 1.80048 | 4 | 1 | 23 | 56.91 |
CNNC(=S)NC1(C)CC1COC | CNNC(=S)NC1(C)CC1COC | true | CCCC(C)CC1(C)CC1CCC | C1CC1 | 203.311 | 56.3171 | 0.0099 | 3 | 3 | 30 | 45.32 |
CN(C)N1CC2C(OS2(=O)=O)C1=O | CN(C)N1CC2C(OS2(=O)=O)C1=O | true | CC(C)C1CC2C(CC2(C)C)C1C | O=C1NCC2C1OS2(=O)=O | 206.223 | 42.9808 | -1.5976 | 5 | 0 | 23 | 66.92 |
CCC1(CC(=O)C1)NS(=O)(=O)CC | CCC1(NS(=O)(=O)CC)CC(=O)C1 | false | CCC(C)(C)CC1(CC)CC(C)C1 | O=C1CCC1 | 205.279 | 49.8595 | 0.4374 | 3 | 1 | 28 | 63.24 |
N=C1NOC2C3NC(CS3(=O)=O)C12 | N=C1NOC2C1C1CS(=O)(=O)C2N1 | false | CC1CCC2C1C1CC2C(C)(C)C1 | N=C1NOC2C1C1CS(=O)(=O)C2N1 | 203.223 | 43.7239 | -1.79043 | 5 | 3 | 22 | 91.28 |
NC1(C(O)C1C=C)C1=CNC(=N)S1 | C=CC1C(O)C1(N)c1c[nH]c(=N)s1 | false | CCC1C(C)C1(C)C1CCC(C)C1 | N=c1[nH]cc(C2CC2)s1 | 197.263 | 50.0836 | -0.11363 | 4 | 4 | 24 | 85.89 |
NC(=S)N1N=C(C=O)C(=C)C1C=C | C=CC1C(=C)C(C=O)=NN1C(N)=S | false | CCC1CC(C(C)C)C(CC)C1C | C=C1C=NNC1 | 195.247 | 55.2484 | 0.2113 | 3 | 1 | 22 | 58.69 |
CC1=NOC2(CC2)C(C1)S(N)(=O)=O | CC1=NOC2(CC2)C(S(N)(=O)=O)C1 | false | CC1CCC2(CC2)C(C(C)(C)C)C1 | C1=NOC2(CC1)CC2 | 204.251 | 47.6712 | -0.0277 | 4 | 1 | 25 | 81.75 |
CC(C)=C1NC(=S)N(N)C2COC12 | CC(C)=C1NC(=S)N(N)C2COC12 | true | CC(C)C1CC(C)C(C)C2CCC12 | C=C1NC(=S)NC2COC12 | 199.279 | 53.6621 | 0.1115 | 3 | 2 | 26 | 50.52 |
CCC(C)COC1=CC(NC)=CS1 | CCC(C)COc1cc(NC)cs1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 199.319 | 58.8157 | 3.2147 | 3 | 1 | 30 | 21.26 |
CC1=C(O)SC2=C1OCC(N)CN2 | Cc1c(O)sc2c1OCC(N)CN2 | false | CC1CCC2CC(C)C(C)C2CC1 | c1cc2c(s1)NCCCO2 | 200.263 | 52.6809 | 0.89372 | 5 | 3 | 25 | 67.51 |
CONC1=CC2=C(CNC1)SC=C2 | CONC1=Cc2ccsc2CNC1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2ccsc2CNC1 | 196.275 | 54.1474 | 1.3432 | 4 | 2 | 25 | 33.29 |
NCC(=O)OC=CN(C=C)C(N)=S | C=CN(C=COC(=O)CN)C(N)=S | false | CCC(C)CCCC(CC)C(C)C | 201.251 | 53.1078 | -0.3514 | 4 | 2 | 24 | 81.58 | |
COC(=O)CN1CC2=C(C)SN=C12 | COC(=O)CN1Cc2c1nsc2C | false | CCC(C)CC1CC2C(C)CCC12 | c1snc2c1CN2 | 198.247 | 49.917 | 0.94452 | 5 | 0 | 23 | 42.43 |
NC(=N)OC1=NN=C(S1)C(=C)C#C | C#CC(=C)c1nnc(OC(=N)N)s1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1nncs1 | 194.219 | 50.3181 | 0.45677 | 5 | 2 | 19 | 84.88 |
CC1=C(Cl)C(C=CC(=C)C=O)=CN1 | C=C(C=O)C=Cc1c[nH]c(C)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1cc[nH]c1 | 195.649 | 54.7777 | 2.74482 | 1 | 1 | 23 | 32.86 |
CS(=O)(=O)C1=C(N)CC(C=O)=CC1 | CS(=O)(=O)C1=C(N)CC(C=O)=CC1 | true | CCC1CCC(C(C)(C)C)C(C)C1 | C1=CCC=CC1 | 201.247 | 49.4382 | 0.1204 | 4 | 1 | 24 | 77.23 |
CC=CC1=C(C=O)S(=O)(=O)C(=C)O1 | C=C1OC(C=CC)=C(C=O)S1(=O)=O | false | CCCC1CC(C)C(C)(C)C1CC | C=C1OC=CS1(=O)=O | 200.215 | 47.0488 | 0.8892 | 4 | 0 | 21 | 60.44 |
CC(C)(CN)CC=NNS(C)(=O)=O | CC(C)(CN)CC=NNS(C)(=O)=O | true | CCC(C)(C)CCCCC(C)(C)C | 207.299 | 53.9239 | -0.1036 | 4 | 2 | 30 | 84.55 | |
CNC1=CC(=O)C(CO)=NS1(=O)=O | CNC1=CC(=O)C(CO)=NS1(=O)=O | true | CCC1CC(C)(C)C(CC)CC1C | O=C1C=CS(=O)(=O)N=C1 | 204.207 | 45.5903 | -1.607 | 5 | 2 | 21 | 95.83 |
S=C1NCC=C2C=CC(=N2)N=CN1 | S=C1NC=NC2=NC(=CCN1)C=C2 | false | CC1CCCC2CCC(CCC1)C2 | S=C1NC=NC2=NC(=CCN1)C=C2 | 192.247 | 56.8864 | 0.3446 | 3 | 2 | 21 | 48.78 |
CC1OCOC2=C(N=NS2)C1CO | CC1OCOc2snnc2C1CO | false | CCC1C(C)CCCC2CCCC21 | C1Cc2nnsc2OCO1 | 202.235 | 45.7778 | 0.369 | 6 | 1 | 23 | 64.47 |
CCCC1=CSC(C2CN2C)=C1C | CCCc1csc(C2CN2C)c1C | false | CCCC1CCC(C2CC2C)C1C | c1csc(C2CN2)c1 | 195.331 | 58.422 | 2.99552 | 2 | 0 | 30 | 3.01 |
NN1CC2(CNC2=O)N(C=C)C1=S | C=CN1C(=S)N(N)CC12CNC2=O | false | CCC1C(C)C(C)CC12CCC2C | O=C1NCC12CNC(=S)N2 | 198.251 | 51.2681 | -1.2253 | 3 | 2 | 23 | 61.6 |
CC1CC23OC2CN=C3NC(=S)N1 | CC1CC23OC2CN=C3NC(=S)N1 | true | CC1CC(C)CC23CC2CCC3C1 | S=C1NCCC23OC2CN=C3N1 | 197.263 | 52.8544 | -0.2076 | 3 | 2 | 24 | 48.95 |
C=C1C(C=O)C2CC1C(=C)S2(=O)=O | C=C1C2CC(C1C=O)S(=O)(=O)C2=C | false | CCC1C(C)C2CC1C(C)(C)C2C | C=C1CC2CC1C(=C)S2(=O)=O | 198.243 | 48.6488 | 0.6883 | 3 | 0 | 23 | 51.21 |
NCCOCC1=CN(C=C)C(=N)S1 | C=Cn1cc(COCCN)sc1=N | false | CCCCCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 199.279 | 53.2611 | 0.60487 | 5 | 2 | 26 | 64.03 |
CC1(C2COCC12C#N)S(C)(=O)=O | CC1(S(C)(=O)=O)C2COCC21C#N | false | CCC12CCCC1C2(C)C(C)(C)C | C1OCC2CC12 | 201.247 | 45.6038 | -0.04032 | 4 | 0 | 24 | 67.16 |
CC1=NN2C3C(NC=O)C3N=C2S1 | CC1=NN2C(=NC3C(NC=O)C32)S1 | false | CCCC1C2CC3CC(C)CC3C12 | C1=NN2C(=NC3CC32)S1 | 196.235 | 50.5377 | -0.3964 | 5 | 1 | 21 | 57.06 |
NC1CC2=C(COC(=C)C1)N=NS2 | C=C1CC(N)Cc2snnc2CO1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1CCCc2snnc2CO1 | 197.263 | 50.1344 | 0.8419 | 5 | 1 | 24 | 61.03 |
CN=C1CN2CS(=O)(=O)NCC2=N1 | CN=C1CN2CS(=O)(=O)NCC2=N1 | true | CCC1CC2CCC(C)(C)CC2C1 | N=C1CN2CS(=O)(=O)NCC2=N1 | 202.239 | 49.2895 | -1.3807 | 4 | 1 | 23 | 74.13 |
CC1C(=COS1(=O)=O)C(C=C)C#N | C=CC(C#N)C1=COS(=O)(=O)C1C | false | CCC(CC)C1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 199.231 | 46.8498 | 0.94458 | 4 | 0 | 22 | 67.16 |
CNCC1C2N1C(=S)N(NC)C2=O | CNCC1C2C(=O)N(NC)C(=S)N12 | false | CCCC1C2C(C)C(CC)C(C)C12 | O=C1NC(=S)N2CC12 | 200.267 | 51.8454 | -1.4799 | 4 | 2 | 25 | 47.38 |
CCCNC1=CC(=CS1)C(C)OC | CCCNc1cc(C(C)OC)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 199.319 | 58.5237 | 3.2774 | 3 | 1 | 30 | 21.26 |
CC1CC(C)(NN=CN)S(=O)(=O)O1 | CC1CC(C)(NN=CN)S(=O)(=O)O1 | true | CCCCC1(C)CC(C)CC1(C)C | O=S1(=O)CCCO1 | 207.255 | 48.3039 | -0.6672 | 5 | 2 | 26 | 93.78 |
CCN1CC2C(C)CS(=O)(=O)C2C1 | CCN1CC2C(C)CS(=O)(=O)C2C1 | true | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)CCC2CNCC21 | 203.307 | 52.3428 | 0.3712 | 3 | 0 | 30 | 37.38 |
OCC1CNC(CNS1(=O)=O)C=C | C=CC1CNS(=O)(=O)C(CO)CN1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CCNCCN1 | 206.267 | 49.784 | -1.5755 | 4 | 3 | 27 | 78.43 |
CC12CC1N(O)C(=S)N(C2)C(N)=S | CC12CC1N(O)C(=S)N(C(N)=S)C2 | false | CC(C)C1CC2(C)CC2C(C)C1C | S=C1NCC2CC2N1 | 217.319 | 56.2269 | 0.3003 | 3 | 2 | 24 | 52.73 |
CN1CC(C1)OCCCNC(N)=S | CN1CC(OCCCNC(N)=S)C1 | false | CC(C)CCCCCC1CC(C)C1 | C1CNC1 | 203.311 | 56.6421 | -0.4597 | 3 | 2 | 30 | 50.52 |
CC=COC1=C2C(C)ON=C2SN1 | CC=COC1=C2C(=NOC2C)SN1 | false | CCCCC1CCC2CCC(C)C12 | C1=C2CON=C2SN1 | 198.247 | 51.6337 | 1.7318 | 5 | 1 | 23 | 42.85 |
CC1OC2OC1S(=O)(=O)C1CNC21 | CC1OC2OC1S(=O)(=O)C1CNC21 | true | CC1CC2CC1C(C)(C)C1CCC21 | O=S1(=O)C2COC(O2)C2NCC21 | 205.235 | 43.7065 | -1.1573 | 5 | 1 | 24 | 64.63 |
O=S1(=O)CC2(CC=CC2CC#C)N1 | C#CCC1C=CCC12CS(=O)(=O)N2 | false | CCCC1CCCC12CC(C)(C)C2 | O=S1(=O)CC2(CC=CC2)N1 | 197.259 | 50.3505 | 0.2576 | 2 | 1 | 24 | 46.17 |
CCC1NC(=S)N(CC2OC12)C=C | C=CN1CC2OC2C(CC)NC1=S | false | CCC1CC2CC2C(CC)CC1C | S=C1NCC2OC2CN1 | 198.291 | 55.3767 | 0.866 | 2 | 1 | 27 | 27.8 |
CN(C)N(C(C)=O)C(=S)NCC#C | C#CCNC(=S)N(C(C)=O)N(C)C | false | CCCCC(C)C(C(C)C)C(C)C | 199.279 | 55.6407 | -0.1808 | 3 | 1 | 26 | 35.58 | |
C=CC(=O)C1COC2=C1C(=O)NS2 | C=CC(=O)C1COc2s[nH]c(=O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | O=c1[nH]sc2c1CCO2 | 197.215 | 48.3797 | 0.6675 | 4 | 1 | 20 | 59.16 |
OCC12CN1C(=N)S(=O)(=O)NC2=O | N=C1N2CC2(CO)C(=O)NS1(=O)=O | false | CCC12CC1C(C)C(C)(C)CC2C | N=C1N2CC2C(=O)NS1(=O)=O | 205.195 | 41.312 | -2.57253 | 5 | 3 | 20 | 110.33 |
CC1CCC2=C(Cl)C(CNC1)=NO2 | CC1CCc2onc(c2Cl)CNC1 | false | CC1CCCC2CCC(CC1)C2C | c1c2noc1CCCCNC2 | 200.669 | 50.7047 | 1.9999 | 3 | 1 | 26 | 38.06 |
O=S1(=O)CC(NN1)C1=CC=CCC1 | O=S1(=O)CC(C2=CC=CCC2)NN1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)CC(C2=CC=CCC2)NN1 | 200.263 | 50.3032 | 0.069 | 3 | 2 | 25 | 58.2 |
C1OCC1C1=CN2SC=CC2=NC1 | C1=CC2=NCC(C3COC3)=CN2S1 | false | C1CC(C2CCC3CCCC3C2)C1 | C1=CC2=NCC(C3COC3)=CN2S1 | 194.259 | 53.264 | 1.4063 | 4 | 0 | 23 | 24.83 |
OCC1=CC2=CSC(=NO)N2C1=N | N=C1C(CO)=Cc2csc(=NO)n21 | false | CCC1CC2CCC(CC)C2C1C | N=C1C=Cc2csc(=N)n21 | 197.219 | 47.846 | 0.05417 | 6 | 3 | 20 | 81.6 |
CCC1C2C(C)OC1(CC)S2(=O)=O | CCC1C2C(C)OC1(CC)S2(=O)=O | true | CCC1C2C(C)CC1(CC)C2(C)C | O=S1(=O)C2COC1C2 | 204.291 | 50.0578 | 1.3346 | 3 | 0 | 29 | 43.37 |
NC(=S)NN=COCC(C#C)C#N | C#CC(C#N)COC=NNC(N)=S | false | CCC(CC)CCCCCC(C)C | 196.235 | 52.3011 | -0.44752 | 4 | 2 | 21 | 83.43 | |
CNC(C)C=CC1CNS(=O)(=O)N1 | CNC(C)C=CC1CNS(=O)(=O)N1 | true | CCC(C)CCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 205.283 | 51.5079 | -1.0433 | 3 | 3 | 28 | 70.23 |
CCN1C=C(Cl)C2=C1N=C(NC)O2 | CCn1cc(Cl)c2oc(NC)nc21 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2ocnc2[nH]1 | 199.641 | 52.2297 | 2.3443 | 4 | 1 | 23 | 42.99 |
C=C1C2CC(CC3=C1N=CS3)C2=O | C=C1c2ncsc2CC2CC1C2=O | false | CC1C2CC3CCCC3C(C)C1C2 | C=C1c2ncsc2CC2CC1C2=O | 191.255 | 51.456 | 1.9176 | 3 | 0 | 22 | 29.96 |
CC1=CS(=O)(=O)C=C2COCC12C | CC1=CS(=O)(=O)C=C2COCC12C | true | CC1CC(C)(C)CC2CCCC12C | O=S1(=O)C=CC2COCC2=C1 | 200.259 | 49.6858 | 1.239 | 3 | 0 | 25 | 43.37 |
CC1=C(CC(O)CCN)SC(N)=C1 | Cc1cc(N)sc1CC(O)CCN | false | CCCC(C)CC1CC(C)CC1C | c1ccsc1 | 200.307 | 56.8506 | 0.89092 | 4 | 3 | 29 | 72.27 |
NCC12CC1(N)CCS(=O)(=O)OC2 | NCC12COS(=O)(=O)CCC1(N)C2 | false | CCC12CCC(C)(C)CCC1(C)C2 | O=S1(=O)CCC2CC2CO1 | 206.267 | 47.3786 | -1.2172 | 5 | 2 | 27 | 95.41 |
CC12C=CCC1C(=N)NN2C(N)=S | CC12C=CCC1C(=N)NN2C(N)=S | true | CC(C)C1CC(C)C2CCCC12C | N=C1NNC2C=CCC12 | 196.279 | 55.1388 | 0.36227 | 2 | 3 | 25 | 65.14 |
C=C(C1CO1)C(=O)N1C=NSC1=O | C=C(C(=O)n1cnsc1=O)C1CO1 | false | CC1CCCC1C(C)C(C)C1CC1 | C=C(C(=O)n1cnsc1=O)C1CO1 | 198.203 | 45.8805 | -0.1 | 6 | 0 | 19 | 64.49 |
O=CNN=C1CCNS(=O)(=O)CC1 | O=CNN=C1CCNS(=O)(=O)CC1 | true | CCCCC1CCCC(C)(C)CC1 | N=C1CCNS(=O)(=O)CC1 | 205.239 | 47.6582 | -1.1984 | 4 | 2 | 24 | 87.63 |
CC1=C2CCN=C2N=C2SC=NN12 | CC1=C2CCN=C2N=C2SC=NN21 | false | CC1C2CCCC2CC2CCCC21 | C1=NN2C=C3CCN=C3N=C2S1 | 192.247 | 54.976 | 1.4243 | 5 | 0 | 21 | 40.32 |
CS(=O)(=O)OC1(CCCOC1)C=O | CS(=O)(=O)OC1(C=O)CCCOC1 | false | CCC1(CC(C)(C)C)CCCCC1 | C1CCOCC1 | 208.235 | 44.7768 | -0.2893 | 5 | 0 | 25 | 69.67 |
OCC1C2CC(C1=CC=O)S2(=O)=O | O=CC=C1C(CO)C2CC1S2(=O)=O | false | CCCC1C(CC)C2CC1C2(C)C | C=C1CC2CC1S2(=O)=O | 202.231 | 45.8356 | -0.7105 | 4 | 1 | 23 | 71.44 |
N=CN1N=CS(=O)(=O)NCC11CC1 | N=CN1N=CS(=O)(=O)NCC12CC2 | false | CCC1CCC(C)(C)CCC12CC2 | O=S1(=O)C=NNC2(CC2)CN1 | 202.239 | 48.0022 | -0.69563 | 4 | 2 | 23 | 85.62 |
CC1(CC1)N1CCC(C1)S(O)(=O)=O | CC1(N2CCC(S(=O)(=O)O)C2)CC1 | false | CC(C)(C)C1CCC(C2(C)CC2)C1 | C1CCN(C2CC2)C1 | 205.279 | 49.1656 | 0.501 | 3 | 1 | 28 | 57.61 |
CCC1=CC(O)=C(S1)C(C)OC=C | C=COC(C)c1sc(CC)cc1O | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 198.287 | 55.0588 | 3.2372 | 3 | 1 | 27 | 29.46 |
CC1=NSC(C#C)=C1C(=C)OC=O | C#Cc1snc(C)c1C(=C)OC=O | false | CCCC(C)C1C(C)CCC1CC | c1cnsc1 | 193.227 | 50.969 | 1.57652 | 4 | 0 | 20 | 39.19 |
COC1=CC(C)S(=O)(=O)C2OCC12 | COC1=CC(C)S(=O)(=O)C2OCC12 | true | CCC1CC(C)C(C)(C)C2CCC12 | O=S1(=O)CC=CC2COC21 | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
COC1=C(OC=NN)C=NS1(=O)=O | COC1=C(OC=NN)C=NS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | O=S1(=O)C=CC=N1 | 205.195 | 45.2112 | -0.8653 | 6 | 1 | 20 | 103.34 |
NC1C=CC2=C1C1NC(=S)NC1=C2 | NC1C=CC2=C1C1NC(=S)NC1=C2 | true | CC1CC2CC3CCC(C)C3C2C1 | S=C1NC2=CC3=C(CC=C3)C2N1 | 191.259 | 54.8818 | -0.0761 | 2 | 3 | 22 | 50.08 |
CC12CC3C(NS3(=O)=O)C1N2N=C | C=NN1C2C3NS(=O)(=O)C3CC21C | false | CCC1C2C3CC(C)(C)C3CC12C | O=S1(=O)NC2C3NC3CC21 | 201.251 | 47.8295 | -0.8812 | 4 | 1 | 24 | 61.54 |
CCN1N=C(C(N)C=C)C(Cl)=C1N | C=CC(N)c1nn(CC)c(N)c1Cl | false | CCC(C)C1CC(CC)C(C)C1C | c1cn[nH]c1 | 200.673 | 54.4488 | 1.3244 | 4 | 2 | 26 | 69.86 |
CC1(C)COC2=C(SN=C2)C1(C)C | CC1(C)COc2cnsc2C1(C)C | false | CC1(C)CCC2CCCC2C1(C)C | c1nsc2c1OCCC2 | 197.303 | 54.416 | 2.8393 | 3 | 0 | 28 | 22.12 |
CC(=C)N1CC=NOS(=O)(=O)C1=N | C=C(C)N1CC=NOS(=O)(=O)C1=N | false | CC(C)C1CCCCC(C)(C)C1C | N=C1NCC=NOS1(=O)=O | 203.223 | 47.7435 | 0.10257 | 5 | 1 | 22 | 82.82 |
CC1(C)C2COS(=O)(=O)C(O2)C1=O | CC1(C)C(=O)C2OC1COS2(=O)=O | false | CC1C2CC(CCC2(C)C)C1(C)C | O=C1CC2COS(=O)(=O)C1O2 | 206.219 | 42.3208 | -0.3334 | 5 | 0 | 23 | 69.67 |
CC1OCC2=C(SC=C2N)S1(=O)=O | CC1OCc2c(N)csc2S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | O=S1(=O)COCc2ccsc21 | 219.287 | 50.1682 | 0.9802 | 5 | 1 | 22 | 69.39 |
CC(C1(CC#C)CO1)S(=O)(=O)C#N | C#CCC1(C(C)S(=O)(=O)C#N)CO1 | false | CCCC1(C(C)C(C)(C)CC)CC1 | C1CO1 | 199.231 | 46.1278 | 0.06308 | 4 | 0 | 22 | 70.46 |
CCN(C)C(=S)N1C=CC2CCC12 | CCN(C)C(=S)N1C=CC2CCC21 | false | CCC(C)C(C)C1CCC2CCC21 | C1=CC2CCC2N1 | 196.319 | 58.393 | 1.8309 | 1 | 0 | 29 | 6.48 |
CCC=C(C1CO1)N1SN=CC1=N | CCC=C(C1CO1)n1sncc1=N | false | CCCC(C1CC1)C1CCCC1C | C=C(C1CO1)n1sncc1=N | 197.263 | 50.2627 | 1.07377 | 5 | 1 | 24 | 54.2 |
CC(=O)CC1=CN(O)S(=O)(=O)NC1 | CC(=O)CC1=CN(O)S(=O)(=O)NC1 | true | CC(C)CC1CCC(C)(C)C(C)C1 | O=S1(=O)NC=CCN1 | 206.223 | 43.929 | -0.6114 | 4 | 2 | 23 | 86.71 |
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