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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)N=C2OCCN2N2CCC12 | O=S1(=O)N=C2OCCN2N2CCC21 | false | CC1(C)CC2CCCC2C2CCC21 | O=S1(=O)N=C2OCCN2N2CCC21 | 203.223 | 44.1238 | -1.0352 | 5 | 0 | 22 | 62.21 |
CC1(NCC1(C)S(=O)(=O)C#N)C=O | CC1(C=O)NCC1(C)S(=O)(=O)C#N | false | CCC(C)(C)C1(C)CCC1(C)CC | C1CNC1 | 202.235 | 45.4095 | -0.79822 | 5 | 1 | 23 | 87.03 |
NS(=O)(=O)C1N=C(CO)NCC1=C | C=C1CNC(CO)=NC1S(N)(=O)=O | false | CCC1CCC(C)C(C(C)(C)C)C1 | C=C1CN=CNC1 | 205.239 | 48.5587 | -1.8488 | 5 | 3 | 24 | 104.78 |
OC1C=CC(=C)OS(=O)(=O)CC1=O | C=C1C=CC(O)C(=O)CS(=O)(=O)O1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1C=CCC(=O)CS(=O)(=O)O1 | 204.203 | 44.1656 | -0.6537 | 5 | 1 | 21 | 80.67 |
CC1=C2COC=C(C)OC2=C(C)S1 | CC1=COCc2c(C)sc(C)c2O1 | false | CC1CCCC2C(C)CC(C)C2C1 | C1=COc2cscc2CO1 | 196.271 | 52.967 | 3.13524 | 3 | 0 | 25 | 18.46 |
NC1=C(NCC=O)SC(CC#N)=C1 | N#CCc1cc(N)c(NCC=O)s1 | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 195.247 | 52.6021 | 1.00718 | 5 | 2 | 22 | 78.91 |
CN=C1CCC(CNC(=S)NO)N1 | CN=C1CCC(CNC(=S)NO)N1 | true | CCC(C)CCC1CCC(CC)C1 | N=C1CCCN1 | 202.283 | 55.0396 | -0.38 | 3 | 4 | 27 | 68.68 |
CNC1=C(CS(C)(=O)=O)C=C(O)N1 | CNc1[nH]c(O)cc1CS(C)(=O)=O | false | CCC1CC(C)CC1CC(C)(C)C | c1cc[nH]c1 | 204.251 | 50.552 | 0.3066 | 4 | 3 | 25 | 82.19 |
CC1=C(C#C)N2C(=O)OCC2=C1Cl | C#Cc1c(C)c(Cl)c2n1C(=O)OC2 | false | CCC1C(C)C(C)C2CCC(C)C12 | O=C1OCc2cccn21 | 195.605 | 47.697 | 1.92952 | 3 | 0 | 19 | 31.23 |
O=S1(=O)CCCC1=CC1=COCC1 | O=S1(=O)CCCC1=CC1=COCC1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)CCCC1=CC1=COCC1 | 200.259 | 49.7558 | 1.3831 | 3 | 0 | 25 | 43.37 |
CS(=O)(=O)C1=COC(=CC1)C(O)=O | CS(=O)(=O)C1=COC(C(=O)O)=CC1 | false | CC(C)C1CCC(C(C)(C)C)CC1 | C1=COC=CC1 | 204.203 | 44.3476 | 0.2612 | 4 | 1 | 21 | 80.67 |
CC(=NO)C1CN2C1=C(O)SC2=N | CC(=NO)C1Cn2c1c(O)sc2=N | false | CCC(C)C1CC2C(C)CC(C)C12 | N=c1scc2n1CC2 | 199.235 | 47.465 | 0.68197 | 6 | 3 | 22 | 81.6 |
CC1OS(=O)(=O)C(=CC(N)=O)C1C | CC1OS(=O)(=O)C(=CC(N)=O)C1C | true | CC(C)CC1C(C)C(C)CC1(C)C | C=C1CCOS1(=O)=O | 205.235 | 45.9082 | -0.2598 | 4 | 1 | 24 | 86.46 |
CC12CC1OC=CN2S(=O)(=O)NN | CC12CC1OC=CN2S(=O)(=O)NN | true | CCC(C)(C)C1CCCC2CC21C | C1=COC2CC2N1 | 205.239 | 45.1169 | -0.9711 | 4 | 2 | 24 | 84.66 |
CN=C1NC(OCC2CC2O)=CS1 | CN=c1[nH]c(OCC2CC2O)cs1 | false | CCC1CCC(CCC2CC2C)C1 | N=c1[nH]c(OCC2CC2)cs1 | 200.263 | 49.7655 | 0.3663 | 4 | 2 | 25 | 57.61 |
CC(C=C)C1C(NS1(=O)=O)C(C)=O | C=CC(C)C1C(C(C)=O)NS1(=O)=O | false | CCC(C)C1C(C(C)C)CC1(C)C | O=S1(=O)CCN1 | 203.263 | 49.6735 | 0.0677 | 3 | 1 | 26 | 63.24 |
O=S1(=O)C=CCNCCC=CC#C1 | O=S1(=O)C#CC=CCCNCC=C1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)C#CC=CCCNCC=C1 | 197.259 | 52.4625 | 0.4253 | 3 | 1 | 24 | 46.17 |
CNN1C=CC2=C(SC(=O)O2)C1=O | CNn1ccc2oc(=O)sc2c1=O | false | CCC1CCC2CC(C)CC2C1C | O=c1oc2cc[nH]c(=O)c2s1 | 198.203 | 49.9057 | 0.1895 | 6 | 1 | 19 | 64.24 |
CC1C2NC(=S)N(OC12C=O)C=N | CC1C2NC(=S)N(C=N)OC12C=O | false | CCC1CC2(CC)C(C)C2CC1C | S=C1NOC2CC2N1 | 199.235 | 49.1884 | -0.32883 | 4 | 2 | 22 | 65.42 |
CN1C(=S)NC2CNC(CN)C12C | CN1C(=S)NC2CNC(CN)C21C | false | CCC1CCC2CC(C)C(C)C12C | S=C1NC2CNCC2N1 | 200.311 | 56.5348 | -1.1359 | 3 | 3 | 29 | 53.32 |
CC#CCN(N=C)C(=S)NOC=O | C=NN(CC#CC)C(=S)NOC=O | false | CCCCC(C)C(CC)CCCC | 199.235 | 52.5877 | -0.1102 | 4 | 1 | 22 | 53.93 | |
O=CC1C2C3N2C2C1C3=CS2(=O)=O | O=CC1C2C3=CS(=O)(=O)C2N2C3C12 | false | CCC1C2C3C4CC(C)(C)C(C14)C23 | O=S1(=O)C=C2C3CC4C2N4C31 | 197.215 | 43.2498 | -0.8639 | 4 | 0 | 20 | 54.22 |
CC(C)=C(CCO)N(O)C(=S)NN | CC(C)=C(CCO)N(O)C(=S)NN | true | CCCC(C(C)C)C(C)C(C)CC | 205.283 | 53.6234 | 0.1021 | 4 | 4 | 28 | 81.75 | |
O=CCNC(CC=O)C1=CN=NS1 | O=CCNC(CC=O)c1cnns1 | false | CCCCC(CCC)C1CCCC1 | c1csnn1 | 199.235 | 47.3977 | -0.0433 | 6 | 1 | 22 | 71.95 |
CC(CCNN(C=O)C(N)=S)C#N | CC(C#N)CCNN(C=O)C(N)=S | false | CCC(C)CCCC(CC)C(C)C | 200.267 | 52.0851 | -0.25722 | 4 | 2 | 25 | 82.15 | |
NCCC1=CC(Cl)=C(N1O)[N+]([O-])=O | NCCc1cc(Cl)c([N+](=O)[O-])n1O | false | CCCC1CC(C)C(C(C)C)C1C | c1cc[nH]c1 | 205.601 | 46.0393 | 0.7882 | 5 | 2 | 21 | 94.32 |
CC(OC(C)=C)C1=C(CO)SC=C1 | C=C(C)OC(C)c1ccsc1CO | false | CCC1CCCC1C(C)CC(C)C | c1ccsc1 | 198.287 | 54.5558 | 2.8516 | 3 | 1 | 27 | 29.46 |
CNC12COC(C)C1(C)OS2(=O)=O | CNC12COC(C)C1(C)OS2(=O)=O | true | CCC12CCC(C)C1(C)CC2(C)C | O=S1(=O)OC2COCC21 | 207.251 | 45.6145 | -0.5605 | 5 | 1 | 26 | 64.63 |
ClC1=COC2=C1NC=NC(=N2)C#N | N#CC1=Nc2occ(Cl)c2NC=N1 | false | CCC1CCCC2C(C)CCC2C1 | C1=NC=Nc2occc2N1 | 194.581 | 48.5407 | 1.94038 | 5 | 1 | 16 | 73.68 |
C=CC1CS(=O)(=O)N1N1CC1C=O | C=CC1CS(=O)(=O)N1N1CC1C=O | true | CCC1CC1C1C(CC)CC1(C)C | O=S1(=O)CCN1N1CC1 | 202.235 | 46.1688 | -1.0155 | 4 | 0 | 23 | 57.46 |
CC=CC(C=O)=CS(=O)(=O)ON=C | C=NOS(=O)(=O)C=C(C=O)C=CC | false | CCCC(CC)CC(C)(C)CCC | 203.219 | 48.5148 | 0.6073 | 5 | 0 | 22 | 72.8 | |
CC1CS(=O)(=O)C(CCC#C)CN1 | C#CCCC1CNC(C)CS1(=O)=O | false | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CCNCC1 | 201.291 | 53.1065 | 0.1749 | 3 | 1 | 28 | 46.17 |
NN(C=N)C1=C2C=C(O)SC2=CO1 | N=CN(N)c1occ2sc(O)cc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2cocc2s1 | 197.219 | 51.2059 | 1.48707 | 5 | 3 | 20 | 86.48 |
CCC#CC=C1NS(=O)(=O)C(C)=C1 | CCC#CC=C1C=C(C)S(=O)(=O)N1 | false | CCCCCC1CC(C)C(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 197.259 | 51.9625 | 1.1205 | 2 | 1 | 24 | 46.17 |
ON=C1C2CC(C2S(O)(=O)=O)C1=C | C=C1C(=NO)C2CC1C2S(=O)(=O)O | false | CCC1C(C)C2CC1C2C(C)(C)C | C=C1C(=N)C2CC1C2 | 203.219 | 45.2951 | 0.2789 | 4 | 2 | 22 | 86.96 |
COC1=C2C(=CCS2(=O)=O)C(=N)N1 | COC1=C2C(=CCS2(=O)=O)C(=N)N1 | true | CCC1CC(C)C2CCC(C)(C)C12 | N=C1NC=C2C1=CCS2(=O)=O | 200.219 | 46.7672 | -0.26283 | 4 | 2 | 21 | 79.25 |
CC1=C(NC(=S)NCC=C1)C(O)=O | CC1=C(C(=O)O)NC(=S)NCC=C1 | false | CC1CCCCC(C)C(C(C)C)C1 | S=C1NC=CC=CCN1 | 198.247 | 53.2122 | 0.3789 | 2 | 3 | 23 | 61.36 |
CC(C)(C)C1(O)CNC2=CSC=C12 | CC(C)(C)C1(O)CNc2cscc21 | false | CC(C)(C)C1(C)CCC2CCCC21 | c1scc2c1CCN2 | 197.303 | 56.1605 | 2.4073 | 3 | 2 | 28 | 32.26 |
CC1=CN(CC=CCN)C(N)=C1Cl | Cc1cn(CC=CCN)c(N)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 199.685 | 56.7858 | 1.54702 | 3 | 2 | 27 | 56.97 |
CC1C(CN=C2N1SN=C2C)C=O | CC1=NSN2C1=NCC(C=O)C2C | false | CCC1CCC2C(C)CCC2C1C | C1=NSN2CCCN=C12 | 197.263 | 53.857 | 0.9418 | 5 | 0 | 24 | 45.03 |
CC1(CC1)C(NC(=S)NN=C)C=C | C=CC(NC(=S)NN=C)C1(C)CC1 | false | CCCC(C)CC(CC)C1(C)CC1 | C1CC1 | 197.307 | 59.7444 | 1.4208 | 2 | 2 | 28 | 36.42 |
CC12COC1(C)CC(=O)NC(=S)N2 | CC12COC1(C)CC(=O)NC(=S)N2 | true | CC1CC(C)CC2(C)CCC2(C)C1 | O=C1CC2OCC2NC(=S)N1 | 200.263 | 51.2554 | -0.0716 | 3 | 2 | 25 | 50.36 |
OCCC1CN2C(C#C)C2S1(=O)=O | C#CC1C2N1CC(CCO)S2(=O)=O | false | CCCC1CC2C(CC)C2C1(C)C | O=S1(=O)CCN2CC21 | 201.247 | 47.5256 | -1.1907 | 4 | 1 | 24 | 57.38 |
NS(=O)(=O)N1C2CN3CC1C2(O)C3 | NS(=O)(=O)N1C2CN3CC1C2(O)C3 | true | CC(C)(C)C1C2CC3CC1C2(C)C3 | C1C2NC3CN1CC23 | 205.239 | 43.912 | -2.697 | 4 | 2 | 24 | 86.87 |
CN=C1NC2=C(S1)C1C=COC1O2 | CN=c1[nH]c2c(s1)C1C=COC1O2 | false | CCC1CC2CC3CCCC3C2C1 | N=c1[nH]c2c(s1)C1C=COC1O2 | 196.231 | 47.5387 | 0.9527 | 4 | 1 | 21 | 46.61 |
CC1C2=C(SC=N2)C(O)C1(N)CO | CC1c2ncsc2C(O)C1(N)CO | false | CCC1(C)C(C)C2CCCC2C1C | c1nc2c(s1)CCC2 | 200.263 | 49.493 | -0.0166 | 5 | 3 | 25 | 79.37 |
NNS(=O)(=O)C12COC3C(C1)NC23 | NNS(=O)(=O)C12COC3C(C1)NC32 | false | CCC(C)(C)C12CCC3C(CC31)C2 | C1OC2C3CC1C2N3 | 205.239 | 44.0426 | -2.3388 | 5 | 3 | 24 | 93.45 |
CN1CCN2N(C(=O)C=C2C)C1=S | Cc1cc(=O)n2n1CCN(C)C2=S | false | CC1CCC2C(C)CC(C)C2C1C | O=c1ccn2n1C(=S)NCC2 | 197.263 | 54.055 | 0.03662 | 4 | 0 | 24 | 30.17 |
C=C1CCN=C1N1SC(=O)NC1=O | C=C1CCN=C1n1sc(=O)[nH]c1=O | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CCN=C1n1sc(=O)[nH]c1=O | 197.219 | 50.6567 | -0.1954 | 5 | 1 | 20 | 67.22 |
CCCC(N)C#CC1=CN=C(C)S1 | CCCC(N)C#Cc1cnc(C)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1cscn1 | 194.303 | 56.6124 | 1.93042 | 3 | 1 | 27 | 38.91 |
CC=C1OC=CC2=CS(=O)(=O)C=C12 | CC=C1OC=CC2=CS(=O)(=O)C=C21 | false | CCC1CCCC2CC(C)(C)CC12 | C=C1OC=CC2=CS(=O)(=O)C=C12 | 196.227 | 49.0678 | 1.6303 | 3 | 0 | 21 | 43.37 |
CC(O)CC(C)(C)C1=CSC=C1C | Cc1cscc1C(C)(C)CC(C)O | false | CC(C)CC(C)(C)C1CCCC1C | c1ccsc1 | 198.331 | 58.3798 | 3.10502 | 2 | 1 | 31 | 20.23 |
OC1C=NN=CC=C1C1=CSN=C1 | OC1C=NN=CC=C1c1cnsc1 | false | CC1CCCCCC1C1CCCC1 | C1=NN=CCC(c2cnsc2)=C1 | 193.231 | 53.0818 | 0.9576 | 5 | 1 | 20 | 57.84 |
COC1=CSC2=C1CC(N2)C(C)O | COc1csc2c1CC(C(C)O)N2 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2c(s1)NCC2 | 199.275 | 53.6665 | 1.4741 | 4 | 2 | 26 | 41.49 |
OCC(OC1CC1)OC1=CN=CS1 | OCC(Oc1cncs1)OC1CC1 | false | CCC(CC1CCCC1)CC1CC1 | c1ncc(OCOC2CC2)s1 | 201.247 | 47.7228 | 1.0193 | 5 | 1 | 24 | 51.58 |
CN1CC2CN2CC2NS(=O)(=O)C12 | CN1CC2CN2CC2NS(=O)(=O)C21 | false | CC1CC2CC2CC2CC(C)(C)C12 | O=S1(=O)NC2CN3CC3CNC21 | 203.267 | 47.6225 | -1.7563 | 4 | 1 | 26 | 52.42 |
CC1(C)CC2C1C1CN1CS2(=O)=O | CC1(C)CC2C1C1CN1CS2(=O)=O | true | CC1(C)CC2CC2C2C1CC2(C)C | O=S1(=O)CN2CC2C2CCC21 | 201.291 | 49.9568 | 0.4712 | 3 | 0 | 28 | 37.15 |
CC(C)C(CC#N)N1C=NSC1=O | CC(C)C(CC#N)n1cnsc1=O | false | CCCC(C(C)C)C1CCCC1C | O=c1[nH]cns1 | 197.263 | 50.479 | 1.41558 | 5 | 0 | 24 | 58.68 |
CC1=CC2=C(NSC2=O)C11CNC1 | CC1=Cc2c([nH]sc2=O)C12CNC2 | false | CC1CCC2C1CC(C)C21CCC1 | O=c1s[nH]c2c1C=CC21CNC1 | 194.259 | 53.1384 | 0.6943 | 3 | 2 | 23 | 44.89 |
C=CC1(CC=O)CCCS(=O)(=O)C1 | C=CC1(CC=O)CCCS(=O)(=O)C1 | true | CCCC1(CC)CCCC(C)(C)C1 | O=S1(=O)CCCCC1 | 202.275 | 51.1988 | 0.9564 | 3 | 0 | 27 | 51.21 |
OCC1OC1CNC1=CC(Cl)=CN1 | OCC1OC1CNc1cc(Cl)c[nH]1 | false | CCC1CC1CCC1CCC(C)C1 | c1c[nH]c(NCC2CO2)c1 | 202.641 | 50.0392 | 0.8397 | 3 | 3 | 24 | 60.58 |
NC(=N)C=CC(CC#C)NC(N)=S | C#CCC(C=CC(=N)N)NC(N)=S | false | CCCC(CCC(C)C)CC(C)C | 196.279 | 58.2132 | -0.29633 | 2 | 4 | 25 | 87.92 | |
CONC(=O)OCCC1=CSC=N1 | CONC(=O)OCCc1cscn1 | false | CCCC(C)CCCC1CCCC1 | c1cscn1 | 202.235 | 47.3107 | 0.9732 | 5 | 1 | 23 | 60.45 |
CNC1=C(N=CS1)C#CCC=CC | CC=CCC#Cc1ncsc1NC | false | CCCCCCC1CCCC1CC | c1cscn1 | 192.287 | 57.9697 | 2.5025 | 3 | 1 | 25 | 24.92 |
CCC12CCC1N(C=NN2)C(N)=S | CCC12CCC1N(C(N)=S)C=NN2 | false | CCC12CCCC(C(C)C)C1CC2 | C1=NNC2CCC2N1 | 198.295 | 56.2961 | 0.3897 | 3 | 2 | 27 | 53.65 |
CN1C(=C)C2=C(C1=N)S(=O)(=O)N=C2 | C=C1C2=C(C(=N)N1C)S(=O)(=O)N=C2 | false | CC1C(C)C2CCC(C)(C)C2C1C | C=C1NC(=N)C2=C1C=NS2(=O)=O | 197.219 | 49.0675 | 0.09107 | 3 | 1 | 20 | 73.59 |
CC(C)N1C=CNS(=O)(=O)CC1=N | CC(C)N1C=CNS(=O)(=O)CC1=N | true | CC(C)C1CCCC(C)(C)CC1C | N=C1CS(=O)(=O)NC=CN1 | 203.267 | 50.7642 | 0.07827 | 3 | 2 | 26 | 73.26 |
CC(O)(C(CN)N=CN)S(O)(=O)=O | CC(O)(C(CN)N=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C(C)(C)C | 211.243 | 47.6942 | -2.103 | 5 | 4 | 26 | 139 | |
CCC1=C(O)N(N)C(C(C)C)=C1Cl | CCc1c(Cl)c(C(C)C)n(N)c1O | false | CCC1C(C)C(C)C(C(C)C)C1C | c1cc[nH]c1 | 202.685 | 54.7242 | 2.2467 | 3 | 2 | 28 | 51.18 |
CNC(=O)C1CS(=O)(=O)C2C1N2C | CNC(=O)C1CS(=O)(=O)C2C1N2C | true | CCC(C)C1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2NC21 | 204.251 | 46.6825 | -1.5829 | 4 | 1 | 25 | 66.25 |
CCC1=CSC=C1NCS(C)(=O)=O | CCc1cscc1NCS(C)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | c1ccsc1 | 219.331 | 57.0305 | 1.7245 | 4 | 1 | 26 | 46.17 |
CC1(CN1)C1(C)CCNC(=S)NN1 | CC1(C2(C)CCNC(=S)NN2)CN1 | false | CC1CCCC(C)(C2(C)CC2)CC1 | S=C1NCCC(C2CN2)NN1 | 200.311 | 56.3018 | -0.5206 | 3 | 4 | 29 | 58.03 |
N#CC1NC1C1OCC2=C1N=CS2 | N#CC1NC1C1OCc2scnc21 | false | CCC1CC1C1CCC2CCCC21 | c1nc2c(s1)COC2C1CN1 | 193.231 | 45.9687 | 0.57838 | 5 | 1 | 20 | 67.85 |
CC(CC1NC2=NSC=C12)=CCO | CC(=CCO)CC1Nc2nscc21 | false | CCCC(C)CC1CC2CCCC21 | c1snc2c1CN2 | 196.275 | 53.9375 | 1.9384 | 4 | 2 | 25 | 45.15 |
CC1C2CC(C)(O)C3=C(N=CS3)N12 | CC1C2CC(C)(O)c3scnc3N12 | false | CC1C2CC(C)(C)C3CCCC3C12 | c1nc2c(s1)CCC1CN21 | 196.275 | 52.0308 | 1.3314 | 4 | 1 | 25 | 36.13 |
CC1C(=NN)N(C)C2=C1C(Cl)=CO2 | CC1C(=NN)N(C)c2occ(Cl)c21 | false | CCC1C(C)C2CCC(C)C2C1C | N=C1Cc2ccoc2N1 | 199.641 | 52.1584 | 1.7585 | 3 | 1 | 23 | 54.76 |
NC1=NC(C=CC2=CN=CO2)=NS1 | Nc1nc(C=Cc2cnco2)ns1 | false | CC1CCC(CCC2CCCC2)C1 | C(=Cc1cnco1)c1ncsn1 | 194.219 | 49.7524 | 1.2787 | 6 | 1 | 19 | 77.83 |
ClC1=CN2C(C=O)=NCC2=C1C=O | O=CC1=NCc2c(C=O)c(Cl)cn21 | false | CCC1CCC2C(CC)C(C)CC12 | C1=NCc2cccn21 | 196.593 | 47.4305 | 0.9131 | 4 | 0 | 18 | 51.43 |
NC1=CN2C=C1OCCONC2=S | Nc1cn2cc1OCCONC2=S | false | CC1CC2CC1CCCCCC2C | S=C1NOCCOc2ccn1c2 | 199.235 | 51.4231 | 0.1169 | 5 | 2 | 22 | 61.44 |
CC(=O)C1CCCOC2=C1SC=N2 | CC(=O)C1CCCOc2ncsc21 | false | CC(C)C1CCCCC2CCCC21 | c1nc2c(s1)CCCCO2 | 197.259 | 50.265 | 1.9883 | 4 | 0 | 24 | 39.19 |
CCC12CC(COC1=O)S(=O)(=O)O2 | CCC12CC(COC1=O)S(=O)(=O)O2 | true | CCC12CC(CCC1C)C(C)(C)C2 | O=C1OCC2CC1OS2(=O)=O | 206.219 | 42.3908 | -0.1893 | 5 | 0 | 23 | 69.67 |
NC1CCC1CC1=NC(O)=C(N)S1 | Nc1sc(CC2CCC2N)nc1O | false | CC1CC(CC2CCC2C)CC1C | c1csc(CC2CCC2)n1 | 199.279 | 52.5946 | 0.7107 | 5 | 3 | 26 | 85.16 |
OCC1=CSC(CC=CCC#N)=C1 | N#CCC=CCc1cc(CO)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 193.271 | 53.3158 | 2.25278 | 3 | 1 | 24 | 44.02 |
CN(C)C(=S)N1CC2(O)CCCC12 | CN(C)C(=S)N1CC2(O)CCCC12 | true | CC(C)C(C)C1CC2(C)CCCC12 | C1CC2CNC2C1 | 200.307 | 55.5798 | 0.4321 | 2 | 1 | 29 | 26.71 |
ClC1=CNN=C1OC1CCC(=O)C1 | O=C1CCC(Oc2n[nH]cc2Cl)C1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1CCC(Oc2cc[nH]n2)C1 | 200.625 | 46.8717 | 1.5635 | 3 | 1 | 22 | 54.98 |
CN1C2CCC(=C(N)C12)S(O)(=O)=O | CN1C2CCC(S(=O)(=O)O)=C(N)C21 | false | CC1C2CCC(C(C)(C)C)C(C)C12 | C1=CC2NC2CC1 | 204.251 | 47.335 | -0.4791 | 4 | 2 | 25 | 83.4 |
CCCCC1=C(C=O)C(C)=C(C)S1 | CCCCc1sc(C)c(C)c1C=O | false | CCCCC1CC(C)C(C)C1CC | c1ccsc1 | 196.315 | 57.7925 | 3.52004 | 2 | 0 | 29 | 17.07 |
O=CS(=O)(=O)NC1=CC(=O)C2CC12 | O=CS(=O)(=O)NC1=CC(=O)C2CC12 | true | CCC(C)(C)CC1CC(C)C2CC12 | O=C1C=CC2CC12 | 201.203 | 43.493 | -0.8013 | 4 | 1 | 20 | 80.31 |
C1C2C1C1CC2OCC2=C1SN=C2 | c1nsc2c1COC1CC2C2CC12 | false | C1CC2CCC3CC(C2C1)C1CC31 | c1nsc2c1COC1CC2C2CC12 | 193.271 | 49.646 | 2.1653 | 3 | 0 | 24 | 22.12 |
CCC1(CO)C(C)NC2=C1SC=N2 | CCC1(CO)c2scnc2NC1C | false | CCC1(CC)C(C)CC2CCCC21 | c1nc2c(s1)CCN2 | 198.291 | 54.2535 | 1.5972 | 4 | 2 | 27 | 45.15 |
NC1=NC=CC2=C1SC1=C2ON=C1 | Nc1nccc2c1sc1cnoc12 | false | CC1CCCC2C1CC1CCCC12 | c1cc2c(cn1)sc1cnoc12 | 191.215 | 51.5994 | 2.0197 | 5 | 1 | 18 | 64.94 |
CC1=CC(=CS1)C1CC(O)(C1)C=C | C=CC1(O)CC(c2csc(C)c2)C1 | false | CCC1(C)CC(C2CCC(C)C2)C1 | c1cc(C2CCC2)cs1 | 194.299 | 56.1778 | 2.85102 | 2 | 1 | 27 | 20.23 |
CS(=O)(=O)C(CC1CC1)=NN=CN | CS(=O)(=O)C(CC1CC1)=NN=CN | true | CCCCC(CC1CC1)C(C)(C)C | C1CC1 | 203.267 | 52.2992 | 0.1316 | 4 | 1 | 26 | 84.88 |
NC(NC1=NC=NC=C1Cl)=CC=O | NC(=CC=O)Nc1ncncc1Cl | false | CCCC(C)CC1CCCCC1C | c1cncnc1 | 198.613 | 48.9991 | 0.5409 | 5 | 2 | 20 | 80.9 |
CCC1=CSC(C(O)CO)=C1CC | CCc1csc(C(O)CO)c1CC | false | CCC(C)C1CCC(CC)C1CC | c1ccsc1 | 200.303 | 55.1206 | 1.8986 | 3 | 2 | 29 | 40.46 |
C=C1CC(CC#N)OC2=C1N=CS2 | C=C1CC(CC#N)Oc2scnc21 | false | CCCC1CC(C)C2CCCC2C1 | C=C1CCOc2scnc21 | 192.243 | 50.411 | 2.22108 | 4 | 0 | 21 | 45.91 |
NNC(=S)NCC1CC1C1CNC1 | NNC(=S)NCC1CC1C1CNC1 | true | CCC(C)CCC1CC1C1CCC1 | C1CC1C1CNC1 | 200.311 | 55.8805 | -0.8203 | 3 | 4 | 29 | 62.11 |
O=C1C2CC(CO2)C2CS(=O)(=O)N12 | O=C1C2CC(CO2)C2CS(=O)(=O)N12 | true | CC1C2CCC(C2)C2CC(C)(C)C12 | O=C1C2CC(CO2)C2CS(=O)(=O)N12 | 203.219 | 42.2678 | -1.0543 | 4 | 0 | 22 | 63.68 |
N=CN(CC1CN1)NS(=O)(=O)C#C | C#CS(=O)(=O)NN(C=N)CC1CN1 | false | CCC(CC1CC1)CC(C)(C)CC | C1CN1 | 202.239 | 48.1689 | -1.70763 | 4 | 3 | 23 | 95.2 |
C#CC1=C(C=C(S1)C1CC1)C1CC1 | C#Cc1sc(C2CC2)cc1C1CC1 | false | CCC1CC(C2CC2)CC1C1CC1 | c1sc(C2CC2)cc1C1CC1 | 188.295 | 56.204 | 3.4842 | 1 | 0 | 25 | 0 |
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