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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)(C)C1=NSC(=O)N1OC | CCC(C)(C)c1nsc(=O)n1OC | false | CCC1C(C)CCC1C(C)(C)CC | O=c1[nH]cns1 | 202.279 | 52.195 | 1.0508 | 5 | 0 | 27 | 44.12 |
N#CC1=CSC(=N1)C1=COCCO1 | N#Cc1csc(C2=COCCO2)n1 | false | CCC1CCC(C2CCCCC2)C1 | C1=C(c2nccs2)OCCO1 | 194.215 | 46.71 | 1.35998 | 5 | 0 | 19 | 55.14 |
CC1(CO)C2NC2C2=C1C(Cl)=CS2 | CC1(CO)c2c(Cl)csc2C2NC21 | false | CCC1(C)C2CC2C2CCC(C)C21 | c1cc2c(s1)C1NC1C2 | 215.705 | 53.4315 | 1.678 | 3 | 2 | 23 | 42.17 |
CC#CCCN1CC(N)CS1(=O)=O | CC#CCCN1CC(N)CS1(=O)=O | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 202.279 | 51.4022 | -0.6275 | 3 | 1 | 27 | 63.4 |
OC12CC3C4C3C(C1)S(=O)(=O)OC24 | O=S1(=O)OC2C3C4CC2(O)CC1C43 | false | CC1(C)CC2C3C4CC2(C)CC1C43 | O=S1(=O)OC2C3CC4C2C4C1C3 | 202.231 | 42.2346 | -0.5157 | 4 | 1 | 23 | 63.6 |
CS(=O)(=O)NN1CC2=C(C1)OCO2 | CS(=O)(=O)NN1CC2=C(C1)OCO2 | true | CC(C)(C)CC1CC2CCCC2C1 | C1OC2=C(CNC2)O1 | 206.223 | 43.6155 | -1.0179 | 5 | 1 | 23 | 67.87 |
CN1C2CC(C)(CNC1=S)S2(=O)=O | CN1C(=S)NCC2(C)CC1S2(=O)=O | false | CC1CCC2(C)CC(C1C)C2(C)C | O=S1(=O)C2CNC(=S)NC1C2 | 220.319 | 54.0935 | -0.2904 | 3 | 1 | 25 | 49.41 |
CC12OCCCC1S(=O)(=O)NN=C2 | CC12C=NNS(=O)(=O)C1CCCO2 | false | CC1(C)CCCC2(C)CCCCC12 | O=S1(=O)NN=CC2OCCCC21 | 204.251 | 47.9265 | -0.1571 | 4 | 1 | 25 | 67.76 |
CC=CS(=O)(=O)COC1CCC=C1 | CC=CS(=O)(=O)COC1C=CCC1 | false | CCCC(C)(C)CCC1CCCC1 | C1=CCCC1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
CC1C2CNNS(=O)(=O)C1(CN)O2 | CC1C2CNNS(=O)(=O)C1(CN)O2 | true | CCC12CC(CCCC1(C)C)C2C | O=S1(=O)NNCC2CC1O2 | 207.255 | 45.8806 | -1.8861 | 5 | 3 | 26 | 93.45 |
CC(C#C)C1C(C=O)C2=NSN=C12 | C#CC(C)C1c2nsnc2C1C=O | false | CCC(C)C1C(CC)C2CCCC21 | C1Cc2nsnc21 | 192.243 | 49.452 | 1.1871 | 4 | 0 | 21 | 42.85 |
CC(CO)(C=O)C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CC(C)(C=O)CO | false | CCC(C)(C)CCC(C)(CC)CC | 200.215 | 46.7856 | -0.8497 | 4 | 1 | 21 | 71.44 | |
O=S1(=O)C2C3C4CC(CN23)C=CC14 | O=S1(=O)C2C=CC3CC2C2C1N2C3 | false | CC1(C)C2CCC3CC2C2C(C3)C21 | O=S1(=O)C2C=CC3CC2C2C1N2C3 | 197.259 | 47.7268 | -0.0004 | 3 | 0 | 24 | 37.15 |
CN(C1C(C=O)N(C)C1=O)C(N)=S | CN1C(=O)C(N(C)C(N)=S)C1C=O | false | CCC1C(C)C(C)C1C(C)C(C)C | O=C1CCN1 | 201.251 | 50.9584 | -1.4301 | 3 | 1 | 24 | 66.64 |
NN=C1N(CC2COC2)NC=C1Cl | NN=c1c(Cl)c[nH]n1CC1COC1 | false | CCC1C(C)CCC1CC1CCC1 | N=c1cc[nH]n1CC1COC1 | 202.645 | 47.8521 | -0.1096 | 4 | 2 | 24 | 68.33 |
CC12CCC(C1)C1=C2C(C=C)=NS1 | C=Cc1nsc2c1C1(C)CCC2C1 | false | CCC1CCC2C3CCC(C)(C3)C12 | c1nsc2c1C1CCC2C1 | 191.299 | 56.149 | 3.3249 | 2 | 0 | 26 | 12.89 |
CC(C)C1CC(CN1C(N)=S)C=C | C=CC1CC(C(C)C)N(C(N)=S)C1 | false | CCC1CC(C(C)C)C(C(C)C)C1 | C1CCNC1 | 198.335 | 60.4214 | 1.7625 | 1 | 1 | 31 | 29.26 |
CC1N=C2N(SN=C2N)C2C(O)C12 | CC1N=C2C(N)=NSN2C2C(O)C12 | false | CC1CCC2C1CC(C)C1C(C)C21 | C1=NSN2C1=NCC1CC12 | 198.251 | 51.2342 | -0.6177 | 6 | 2 | 23 | 74.21 |
CC(=C)C(O)C1=NOS(=O)(=O)C1=C | C=C(C)C(O)C1=NOS(=O)(=O)C1=C | false | CC(C)C(C)C1CCC(C)(C)C1C | C=C1C=NOS1(=O)=O | 203.219 | 47.4006 | 0.1531 | 5 | 1 | 22 | 75.96 |
OC1C2CCNCC(C=C2)S1(=O)=O | O=S1(=O)C2C=CC(CCNC2)C1O | false | CC1C2CCCCC(CC2)C1(C)C | O=S1(=O)CC2C=CC1CNCC2 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
CC=CC=CCNN1SC=CC1=O | CC=CC=CCNn1sccc1=O | false | CCCCCCCC1CCCC1C | O=c1ccs[nH]1 | 196.275 | 56.7607 | 1.5856 | 4 | 1 | 25 | 34.03 |
NC1=C(SN=C1)C1C2CON=CC12 | Nc1cnsc1C1C2C=NOCC21 | false | CC1CCCC1C1C2CCCCC21 | C1=NOCC2C1C2c1ccns1 | 195.247 | 50.6914 | 1.0709 | 5 | 1 | 22 | 60.5 |
CC=C(C)C1=NOCCNS1(=O)=O | CC=C(C)C1=NOCCNS1(=O)=O | true | CCC(C)C1CCCCCC1(C)C | O=S1(=O)C=NOCCN1 | 204.251 | 49.7405 | 0.2157 | 4 | 1 | 25 | 67.76 |
CNC=CS(=O)(=O)N(NC=O)C=C | C=CN(NC=O)S(=O)(=O)C=CNC | false | CCCCC(C)(C)C(CC)CCC | 205.239 | 48.3552 | -0.8867 | 4 | 2 | 24 | 78.51 | |
CC1NC=CS(=O)(=O)NC(=O)C1O | CC1NC=CS(=O)(=O)NC(=O)C1O | true | CC1CCCC(C)(C)CC(C)C1C | O=C1CCNC=CS(=O)(=O)N1 | 206.223 | 44.807 | -1.7438 | 5 | 3 | 23 | 95.5 |
NC1=C(SC=N1)C12CCC(OC1)O2 | Nc1ncsc1C12CCC(OC1)O2 | false | CC1CCCC1C12CCC(CC1)C2 | c1ncc(C23CCC(OC2)O3)s1 | 198.247 | 48.2634 | 1.0873 | 5 | 1 | 23 | 57.37 |
COCC(C)C=CC1=C(N)SC=C1 | COCC(C)C=Cc1ccsc1N | false | CCCC(C)CCC1CCCC1C | c1ccsc1 | 197.303 | 58.8054 | 2.626 | 3 | 1 | 28 | 35.25 |
O=C1NSC(=N1)C1C2CCN1CC2 | O=c1nc(C2C3CCN2CC3)s[nH]1 | false | CC1CCC(C2C3CCC2CC3)C1 | O=c1nc(C2C3CCN2CC3)s[nH]1 | 197.263 | 49.7727 | 0.5981 | 4 | 1 | 24 | 48.99 |
NCC(=CC=C)N1OC(=O)SC1=N | C=CC=C(CN)n1oc(=O)sc1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1[nH]oc(=O)s1 | 199.235 | 50.2241 | -0.03213 | 6 | 2 | 22 | 85.01 |
NS(=O)(=O)C12CN1N=C(C#C)C2=O | C#CC1=NN2CC2(S(N)(=O)=O)C1=O | false | CCC1CC2CC2(C(C)(C)C)C1C | O=C1C=NN2CC12 | 199.191 | 43.8192 | -2.1413 | 5 | 1 | 18 | 92.6 |
CC(=O)NNC1=CC=CC(O)=C1Cl | CC(=O)NNc1cccc(O)c1Cl | false | CC(C)CCC1CCCC(C)C1C | c1ccccc1 | 200.625 | 50.5562 | 1.5086 | 3 | 3 | 22 | 61.36 |
NNS(=O)(=O)C=CC1C=CC2OC12 | NNS(=O)(=O)C=CC1C=CC2OC12 | true | CCC(C)(C)CCC1CCC2CC12 | C1=CC2OC2C1 | 202.235 | 46.6739 | -0.7534 | 4 | 2 | 23 | 84.72 |
ON=CNC1=C(NCC=O)C=CS1 | O=CCNc1ccsc1NC=NO | false | CCCCC1CCCC1CCCC | c1ccsc1 | 199.235 | 52.7739 | 1.1883 | 5 | 3 | 22 | 73.72 |
CCC1=C2N(NC(O)=C2Cl)N=C1N | CCc1c(N)nn2[nH]c(O)c(Cl)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | c1cc2cc[nH]n2n1 | 200.629 | 50.0079 | 1.166 | 4 | 3 | 22 | 79.34 |
CN1CC(C1CN)S(=O)(=O)N1CC1 | CN1CC(S(=O)(=O)N2CC2)C1CN | false | CCC1C(C)CC1C(C)(C)C1CC1 | O=S(=O)(C1CNC1)N1CC1 | 205.283 | 49.7532 | -1.7269 | 4 | 1 | 28 | 66.41 |
CCC(C)C=CN1NC(=S)NN=C1 | CCC(C)C=CN1C=NNC(=S)N1 | false | CCC(C)CCC1CCCC(C)C1 | S=C1NN=CNN1 | 198.295 | 57.7954 | 1.1842 | 3 | 2 | 27 | 39.66 |
CC12C(C=C)N1C(=S)NC(=N)C2O | C=CC1N2C(=S)NC(=N)C(O)C12C | false | CCC1C2C(C)CC(C)C(C)C12C | N=C1CC2CN2C(=S)N1 | 197.263 | 53.6962 | -0.15843 | 3 | 3 | 24 | 59.12 |
C1CC2=CN(N=C2N1)C1=CC=NS1 | c1cc(-n2cc3c(n2)NCC3)sn1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cc(-n2cc3c(n2)NCC3)sn1 | 192.247 | 51.4297 | 1.2968 | 5 | 1 | 21 | 42.74 |
NCC(CN)OC(=C)C1=CSN=N1 | C=C(OC(CN)CN)c1csnn1 | false | CCC(CC)CC(C)C1CCCC1 | c1csnn1 | 200.267 | 51.9248 | -0.1886 | 6 | 2 | 25 | 87.05 |
ClC1=CN=C2C(CC3OC23C=C)=C1 | C=CC12OC1Cc1cc(Cl)cnc12 | false | CCC12CC1CC1CC(C)CCC12 | c1cnc2c(c1)CC1OC21 | 193.633 | 49.699 | 2.0712 | 2 | 0 | 21 | 25.42 |
O=S1(=O)CCC23OC2C(=CC13)C#C | C#CC1=CC2C3(CCS2(=O)=O)OC13 | false | CCC1CC2C(C)(C)CCC23CC13 | O=S1(=O)CCC23OC2C=CC31 | 196.227 | 46.7118 | -0.1157 | 3 | 0 | 21 | 46.67 |
CC(N)(CN)C(CO)C1=CSN=N1 | CC(N)(CN)C(CO)c1csnn1 | false | CCC(C1CCCC1)C(C)(C)CC | c1csnn1 | 202.283 | 51.3826 | -0.7099 | 6 | 3 | 27 | 98.05 |
CC(NC(=O)C(C)=C)C1=CC=NS1 | C=C(C)C(=O)NC(C)c1ccns1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1cnsc1 | 196.275 | 53.4857 | 1.8964 | 3 | 1 | 25 | 41.99 |
CC(C1CC2NN=CC12)S(N)(=O)=O | CC(C1CC2NN=CC21)S(N)(=O)=O | false | CC(C1CC2CCCC21)C(C)(C)C | C1=NNC2CCC12 | 203.267 | 49.5819 | -0.7429 | 4 | 2 | 26 | 84.55 |
CC(C)C1(O)CC=NNCS1(=O)=O | CC(C)C1(O)CC=NNCS1(=O)=O | true | CC(C)C1(C)CCCCCC1(C)C | O=S1(=O)CCC=NNC1 | 206.267 | 49.8193 | -0.3176 | 5 | 2 | 27 | 78.76 |
CC=CC12CN1NS(=O)(=O)C(=C)C2 | C=C1CC2(C=CC)CN2NS1(=O)=O | false | CCCC12CC(C)C(C)(C)CC1C2 | C=C1CC2CN2NS1(=O)=O | 200.263 | 50.0635 | 0.3687 | 3 | 1 | 25 | 49.18 |
CC12CC1C(N)CNC(=S)NC=C2 | CC12C=CNC(=S)NCC(N)C1C2 | false | CC1CCCC2(C)CC2C(C)CC1 | S=C1NC=CC2CC2CCN1 | 197.307 | 57.0658 | 0.3313 | 2 | 3 | 28 | 50.08 |
CNN(C(C)=NN)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(NC)C(C)=NN | false | CCCC(C)(C)C(CC)C(C)CC | 204.255 | 50.5649 | -0.9745 | 5 | 2 | 25 | 87.79 | |
NC1=NOCC2CS(=O)(=O)C2(O)C1 | NC1=NOCC2CS(=O)(=O)C2(O)C1 | true | CC1CCCC2CC(C)(C)C2(C)C1 | O=S1(=O)CC2CON=CCC21 | 206.223 | 44.418 | -1.5879 | 6 | 2 | 23 | 101.98 |
OCC1NN=C2N(SC=C2Cl)C=C1 | OCC1C=CN2SC=C(Cl)C2=NN1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CN2SC=CC2=NNC1 | 217.681 | 53.9505 | 0.8217 | 5 | 2 | 21 | 47.86 |
CC(C=O)N=C(N)C1=NC(C)=CS1 | Cc1csc(C(N)=NC(C)C=O)n1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cscn1 | 197.263 | 53.1014 | 0.74422 | 4 | 1 | 24 | 68.34 |
CC12COC(=C)C1(O2)C1=NN=CS1 | C=C1OCC2(C)OC12c1nncs1 | false | CC1CCC2(C)CC12C1CCCC1 | C=C1OCC2OC12c1nncs1 | 196.231 | 46.169 | 1.0662 | 5 | 0 | 21 | 47.54 |
OCC1=C(O)C2=C(CNN1)C=CS2 | OCC1=C(O)c2sccc2CNN1 | false | CCC1CCCC2CCCC2C1C | C1=Cc2sccc2CNN1 | 198.247 | 50.929 | 0.5748 | 5 | 4 | 23 | 64.52 |
CC1=C(CNS(C)(=O)=O)OCCO1 | CC1=C(CNS(C)(=O)=O)OCCO1 | true | CC1CCCCC1CCC(C)(C)C | C1=COCCO1 | 207.251 | 47.4505 | -0.1861 | 4 | 1 | 26 | 64.63 |
CC1=C(SC(=N1)C1CCOC1)C=O | Cc1nc(C2CCOC2)sc1C=O | false | CCC1CC(C2CCCC2)CC1C | c1csc(C2CCOC2)n1 | 197.259 | 50.4155 | 1.76792 | 4 | 0 | 24 | 39.19 |
O=CC(NN=CC#C)C1=CSN=N1 | C#CC=NNC(C=O)c1csnn1 | false | CCCCCC(CC)C1CCCC1 | c1csnn1 | 194.219 | 49.1747 | -0.0133 | 6 | 1 | 19 | 67.24 |
CC12OC1C=CC2S(=O)(=O)CC=O | CC12OC1C=CC2S(=O)(=O)CC=O | true | CCCC(C)(C)C1CCC2CC21C | C1=CC2OC2C1 | 202.231 | 46.0568 | -0.304 | 4 | 0 | 23 | 63.74 |
C=COC=NN1SC(=O)C(=C1)C#C | C#Cc1cn(N=COC=C)sc1=O | false | CCCCCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 194.215 | 51.686 | 0.8426 | 5 | 0 | 19 | 43.59 |
CCC(O)C1CS(=O)(=O)C=C1C#N | CCC(O)C1CS(=O)(=O)C=C1C#N | true | CCC(C)C1CC(C)(C)CC1CC | O=S1(=O)C=CCC1 | 201.247 | 47.2706 | 0.20938 | 4 | 1 | 24 | 78.16 |
CC1=NCCN1N(CC=O)C(N)=S | CC1=NCCN1N(CC=O)C(N)=S | true | CCCC(C(C)C)C1CCCC1C | C1=NCCN1 | 200.267 | 54.2374 | -0.6201 | 4 | 1 | 25 | 61.93 |
CC(O)(C1OCC1O)C1=NSC=C1 | CC(O)(c1ccsn1)C1OCC1O | false | CC1CCC1C(C)(C)C1CCCC1 | c1cc(CC2CCO2)ns1 | 201.247 | 47.4316 | 0.1103 | 5 | 2 | 24 | 62.58 |
ON1C2=C(CCC2=C)C=NNC1=S | C=C1CCC2=C1N(O)C(=S)NN=C2 | false | CC1CCCC2CCC(C)C2C1C | C=C1CCC2=C1NC(=S)NN=C2 | 195.247 | 53.2512 | 1.1556 | 3 | 2 | 22 | 47.86 |
CC=C(CCOS(C)(=O)=O)C(N)=O | CC=C(CCOS(C)(=O)=O)C(N)=O | true | CCC(CCCC(C)(C)C)C(C)C | 207.251 | 48.3642 | -0.2157 | 4 | 1 | 26 | 86.46 | |
CCC(C)(OC)C1(O)CS(=O)(=O)C1 | CCC(C)(OC)C1(O)CS(=O)(=O)C1 | true | CCC(C)(CC)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 208.279 | 49.3086 | -0.039 | 4 | 1 | 29 | 63.6 |
CS(=O)(=O)C(CCCO)(C#C)C#C | C#CC(C#C)(CCCO)S(C)(=O)=O | false | CCCCC(CC)(CC)C(C)(C)C | 200.259 | 51.5606 | -0.1913 | 3 | 1 | 25 | 54.37 | |
NS(=O)(=O)C(O)CN=C1C=CC=N1 | NS(=O)(=O)C(O)CN=C1C=CC=N1 | true | CC(CCC1CCCC1)C(C)(C)C | N=C1C=CC=N1 | 203.223 | 49.048 | -1.3676 | 4 | 2 | 22 | 105.11 |
OCC12CC=CCC(C1O)S2(=O)=O | O=S1(=O)C2CC=CCC1(CO)C2O | false | CCC12CCCCC(C1C)C2(C)C | O=S1(=O)C2CC=CCC1C2 | 204.247 | 46.9054 | -0.7746 | 4 | 2 | 25 | 74.6 |
NC(=N)N1CCOCS(=O)(=O)C=C1 | N=C(N)N1C=CS(=O)(=O)COCC1 | false | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)C=CNCCOC1 | 205.239 | 47.4989 | -0.94443 | 4 | 2 | 24 | 96.48 |
CC1(CC1N)OC1=CNS(=O)(=O)C1 | CC1(OC2=CNS(=O)(=O)C2)CC1N | false | CC1CC1(C)CC1CCC(C)(C)C1 | O=S1(=O)CC(OC2CC2)=CN1 | 204.251 | 47.0879 | -0.7329 | 4 | 2 | 25 | 81.42 |
CNN1CC(=CC)N(C2CC2)C1=S | CC=C1CN(NC)C(=S)N1C1CC1 | false | CCC1CC(CC)C(C2CC2)C1C | C=C1CNC(=S)N1C1CC1 | 197.307 | 56.9817 | 1.0895 | 2 | 1 | 28 | 18.51 |
CC(OCC=O)S(=O)(=O)C1OC1C | CC1OC1S(=O)(=O)C(C)OCC=O | false | CCCCC(C)C(C)(C)C1CC1C | C1CO1 | 208.235 | 44.7328 | -0.2925 | 5 | 0 | 25 | 72.97 |
CNC(=S)N(C)C1CC2CC1(N)C2 | CNC(=S)N(C)C1CC2CC1(N)C2 | true | CCC(C)C(C)C1CC2CC1(C)C2 | C1CC2CC1C2 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.29 |
CC1OC=C2C=NNC=C2S1(=O)=O | CC1OC=C2C=NNC=C2S1(=O)=O | true | CC1CCC2CCCCC2C1(C)C | O=S1(=O)COC=C2C=NNC=C21 | 200.219 | 47.2605 | 0.0917 | 5 | 1 | 21 | 67.76 |
OCC1CN2N=C(CC=C)SC2=N1 | C=CCC1=NN2CC(CO)N=C2S1 | false | CCCC1CC2CC(CC)CC2C1 | C1=NN2CCN=C2S1 | 197.263 | 54.8548 | 0.6553 | 5 | 1 | 24 | 48.19 |
C=C1C=CC=CC2=CC(=CS2)C1=C | C=C1C=CC=Cc2cc(cs2)C1=C | false | CC1CCCCC2CCC(C2)C1C | C=C1C=CC=Cc2cc(cs2)C1=C | 186.279 | 60.667 | 3.9005 | 1 | 0 | 23 | 0 |
CC1NC(=S)N(C=CC=C)C2CC12 | C=CC=CN1C(=S)NC(C)C2CC21 | false | CCCCC1C(C)CC(C)C2CC12 | S=C1NCC2CC2N1 | 194.303 | 58.2667 | 1.6532 | 1 | 1 | 27 | 15.27 |
CC=CCCN=C1SC(=O)SN1C | CC=CCCN=c1sc(=O)sn1C | false | CCCCCCC1CC(C)CC1C | N=c1[nH]sc(=O)s1 | 216.331 | 57.298 | 1.3752 | 5 | 0 | 25 | 34.36 |
CC1=C(O)C2=C(S1)C=C1OCC=C21 | Cc1sc2c(c1O)C1=CCOC1=C2 | false | CC1CC2CC3CCCC3C2C1C | C1=C2OCC=C2c2ccsc21 | 192.239 | 52.6268 | 2.53022 | 3 | 1 | 21 | 29.46 |
NC(=S)N1N=CC=CC=CS1(=O)=O | NC(=S)N1N=CC=CC=CS1(=O)=O | true | CC(C)C1CCCCCCC1(C)C | O=S1(=O)C=CC=CC=NN1 | 217.275 | 54.3162 | -0.0689 | 4 | 1 | 20 | 75.76 |
CCS(=O)(=O)C(O)C1CCCC1=O | CCS(=O)(=O)C(O)C1CCCC1=O | true | CCC(C)(C)C(C)C1CCCC1C | O=C1CCCC1 | 206.263 | 47.8156 | 0.1087 | 4 | 1 | 27 | 71.44 |
COC1=C(N)C2=C(OCC2C#C)S1 | C#CC1COc2sc(OC)c(N)c21 | false | CCC1CC2CCC(CC)C2C1C | c1cc2c(s1)OCC2 | 195.243 | 52.3524 | 1.4481 | 4 | 1 | 22 | 44.48 |
CC1CN1C1=CS(=O)(=O)C2NC2C1 | CC1CN1C1=CS(=O)(=O)C2NC2C1 | true | CC1CC1C1CC2CC2C(C)(C)C1 | O=S1(=O)C=C(N2CC2)CC2NC21 | 200.263 | 48.4995 | -0.3517 | 4 | 1 | 25 | 59.09 |
CC#CC=CC1=C(CN)NSC1=N | CC#CC=Cc1c(CN)[nH]sc1=N | false | CCCCCC1C(C)CCC1CC | N=c1cc[nH]s1 | 193.275 | 54.8998 | 1.05087 | 3 | 3 | 24 | 65.66 |
O=C(OCC#N)C#CC1=NN=CS1 | N#CCOC(=O)C#Cc1nncs1 | false | CCCCC(C)CCC1CCCC1 | c1nncs1 | 193.187 | 43.359 | -0.04362 | 6 | 0 | 16 | 75.87 |
C=CC=CCN1SC(=O)C=C1C=C | C=CC=CCn1sc(=O)cc1C=C | false | CCCCCC1CC(C)CC1CC | O=c1cc[nH]s1 | 193.271 | 58.007 | 2.295 | 3 | 0 | 24 | 22 |
NN1C=C2C=C(CCO)SC2=C1N | Nc1c2sc(CCO)cc2cn1N | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2c[nH]cc2s1 | 197.263 | 55.1676 | 0.5336 | 5 | 3 | 24 | 77.2 |
CC1=CN(C(=O)CNN=C)C(=N)S1 | C=NNCC(=O)n1cc(C)sc1=N | false | CCCCC(C)C1CC(C)CC1C | N=c1[nH]ccs1 | 198.251 | 51.0789 | 0.18289 | 6 | 2 | 23 | 70.24 |
OCCCC(=CC1=CSC=C1)C#C | C#CC(=Cc1ccsc1)CCCO | false | CCCCC(CC)CC1CCCC1 | c1ccsc1 | 192.283 | 57.4488 | 2.5372 | 2 | 1 | 25 | 20.23 |
OC12C3CNC1C3NC1=CSN=C21 | OC12c3nscc3NC3C1CNC32 | false | CC12C3CCCC3CC3C1CCC32 | c1snc2c1NC1C3CNC1C23 | 195.247 | 48.7022 | -0.2736 | 5 | 3 | 22 | 57.18 |
CN1N=CSC1=NC(=N)C(=O)C=C | C=CC(=O)C(=N)N=c1scnn1C | false | CCC(C)C(C)CC1CCCC1C | N=c1[nH]ncs1 | 196.235 | 49.5787 | 0.11467 | 5 | 1 | 21 | 71.1 |
CC(O)C1=CC2=C(C=C(N)S2)C1C | CC(O)C1=Cc2sc(N)cc2C1C | false | CC1CC2CC(C(C)C)C(C)C2C1 | C1=Cc2sccc2C1 | 195.287 | 56.8042 | 2.2116 | 3 | 2 | 26 | 46.25 |
CCC1C2CCON=C2NS1(=O)=O | CCC1C2CCON=C2NS1(=O)=O | true | CCC1C2CCCCC2CC1(C)C | O=S1(=O)CC2CCON=C2N1 | 204.251 | 47.6285 | 0.048 | 4 | 1 | 25 | 67.76 |
CC1OC11C(=O)C(=C)C2=CSN=C12 | C=C1C(=O)C2(OC2C)c2nscc21 | false | CC1C2CCCC2C2(CC2C)C1C | C=C1C(=O)C2(CO2)c2nscc21 | 193.227 | 48.38 | 1.353 | 4 | 0 | 20 | 42.49 |
CNC1=C2SC=C(OC=C)N2N=C1 | C=COc1csc2c(NC)cnn12 | false | CCCC1CCC2C(CC)CCC12 | c1cc2sccn2n1 | 195.247 | 53.4407 | 1.9598 | 5 | 1 | 22 | 38.56 |
CC1OCC1(CO)NC(=S)N(C)O | CC1OCC1(CO)NC(=S)N(C)O | true | CCC1(CC(C)C(C)C)CCC1C | C1COC1 | 206.267 | 50.514 | -0.6683 | 4 | 3 | 27 | 64.96 |
NC(=S)NC1C(C=O)C11CC=NO1 | NC(=S)NC1C(C=O)C12CC=NO2 | false | CCC1C(CC(C)C)C12CCCC2 | C1=NOC2(C1)CC2 | 199.235 | 50.1881 | -0.8382 | 4 | 2 | 22 | 76.71 |
CC1COC2=C1C=CN(N)C(=S)N2 | CC1COC2=C1C=CN(N)C(=S)N2 | true | CC1CCC2C(C)CCC2CC1C | S=C1NC=CC2=C(N1)OCC2 | 197.263 | 53.0421 | 0.4418 | 3 | 2 | 24 | 50.52 |
COCC1=CCC(C1=C)S(N)(=O)=O | C=C1C(COC)=CCC1S(N)(=O)=O | false | CCCC1CCC(C(C)(C)C)C1C | C=C1C=CCC1 | 203.263 | 50.6112 | 0.1762 | 3 | 1 | 26 | 69.39 |
CC1=C(C=C)C2=C(N1)SC(=N)N2N | C=Cc1c(C)[nH]c2sc(=N)n(N)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | N=c1[nH]c2cc[nH]c2s1 | 194.263 | 54.9988 | 1.17559 | 4 | 3 | 23 | 70.59 |
CC(=O)C1=C(C)N=C2NSC(=N)N12 | CC(=O)c1c(C)nc2[nH]sc(=N)n12 | false | CC(C)C1C(C)CC2CCC(C)C21 | N=c1s[nH]c2nccn12 | 196.235 | 48.0159 | 0.71439 | 5 | 2 | 21 | 74.01 |
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