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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCCC2=C1C(=N)N(S2)C=O | CC1NCCc2sn(C=O)c(=N)c21 | false | CCC1CC2CCCC(C)C2C1C | N=c1[nH]sc2c1CNCC2 | 197.263 | 50.4339 | 0.27407 | 5 | 2 | 24 | 57.88 |
O=S1(=O)C=CNCC11CC=CC=C1 | O=S1(=O)C=CNCC12C=CC=CC2 | false | CC1(C)CCCCC12CCCCC2 | O=S1(=O)C=CNCC12C=CC=CC2 | 197.259 | 51.6905 | 0.7305 | 3 | 1 | 24 | 46.17 |
NC1(CCC1)C(O)CC1=CN=CS1 | NC1(C(O)Cc2cncs2)CCC1 | false | CC(CC1CCCC1)C1(C)CCC1 | c1ncc(CCC2CCC2)s1 | 198.291 | 52.5942 | 0.9279 | 4 | 2 | 27 | 59.14 |
CC1OC2=CSC=C2C(=O)C=C1C | CC1=CC(=O)c2cscc2OC1C | false | CC1CC(C)C2CCCC2CC1C | O=C1C=CCOc2cscc21 | 194.255 | 52.4965 | 2.658 | 3 | 0 | 23 | 26.3 |
COC(=O)N1CC(C=C)N(O)C1=S | C=CC1CN(C(=O)OC)C(=S)N1O | false | CCC(C)C1CC(CC)C(C)C1C | S=C1NCCN1 | 202.235 | 49.3195 | 0.5991 | 4 | 1 | 23 | 53.01 |
CC=C(C1CC1C(N)=O)S(O)(=O)=O | CC=C(C1CC1C(N)=O)S(=O)(=O)O | false | CCC(C1CC1C(C)C)C(C)(C)C | C1CC1 | 205.235 | 46.097 | -0.1006 | 3 | 2 | 24 | 97.46 |
CC(NC(=S)N1C(C)C1CO)C=O | CC(C=O)NC(=S)N1C(C)C1CO | false | CCC(C)CC(C)C1C(C)C1CC | C1CN1 | 202.279 | 53.4345 | -0.4867 | 3 | 2 | 27 | 52.34 |
OCC(CC1CC1)N1N=CSC1=O | O=c1scnn1C(CO)CC1CC1 | false | CCC(CC1CC1)C1CCCC1C | O=c1scnn1CCC1CC1 | 200.263 | 49.8378 | 0.6383 | 5 | 1 | 25 | 55.12 |
CC1=CC=CC=CC2C1CS2(=O)=O | CC1=CC=CC=CC2C1CS2(=O)=O | true | CC1CCCCCC2C1CC2(C)C | O=S1(=O)CC2C=CC=CC=CC21 | 196.271 | 53.1018 | 1.4719 | 2 | 0 | 25 | 34.14 |
CC1C(O)C11C(=O)OC2=NSC=C12 | CC1C(O)C12C(=O)Oc1nscc12 | false | CC1CC2CCCC2C12C(C)C2C | O=C1Oc2nscc2C12CC2 | 197.215 | 44.5978 | 0.3105 | 5 | 1 | 20 | 59.42 |
CC(=O)C1NC2=C(SC=C2)C1(C)C | CC(=O)C1Nc2ccsc2C1(C)C | false | CC(C)C1CC2CCCC2C1(C)C | c1cc2c(s1)CCN2 | 195.287 | 55.4367 | 2.4088 | 3 | 1 | 26 | 29.1 |
CC1NC2=CSC(=N)N2OC11CC1 | CC1Nc2csc(=N)n2OC12CC2 | false | CC1CCC2CC(C)C3(CC3)CC12 | N=c1scc2n1OC1(CC1)CN2 | 197.263 | 49.7934 | 0.80427 | 5 | 2 | 24 | 50.04 |
O=CC1=CN2CCNCCN=C2S1 | O=CC1=CN2CCNCCN=C2S1 | true | CCC1CC2CCCCCCC2C1 | C1=CN2CCNCCN=C2S1 | 197.263 | 53.6157 | 0.0347 | 5 | 1 | 24 | 44.7 |
C1CN2N=C3C4=CSC=C4C3=C2O1 | c1scc2c1-c1nn3c(c1-2)OCC3 | false | C1CC2CC3C4CCCC4C3C2C1 | c1scc2c1-c1nn3c(c1-2)OCC3 | 190.227 | 50.029 | 1.9844 | 4 | 0 | 19 | 27.05 |
CONC(=S)N(C)C(=C)C(O)C#C | C#CC(O)C(=C)N(C)C(=S)NOC | false | CCCC(C)C(C)C(C)C(C)CC | 200.263 | 54.4855 | -0.1381 | 3 | 2 | 25 | 44.73 | |
N=CNCCS(=O)(=O)COC1CC1 | N=CNCCS(=O)(=O)COC1CC1 | true | CCCCCC(C)(C)CCC1CC1 | C1CC1 | 206.267 | 49.5472 | -0.26563 | 4 | 2 | 27 | 79.25 |
CC(N)C1=C(N)C(C2CO2)=C(O)S1 | CC(N)c1sc(O)c(C2CO2)c1N | false | CC(C)C1CC(C)C(C2CC2)C1C | c1cc(C2CO2)cs1 | 200.263 | 51.6916 | 1.1269 | 5 | 3 | 25 | 84.8 |
ClC1=C(SN=C1)N1C=C2NCC2=N1 | Clc1cnsc1-n1cc2c(n1)CN2 | false | CC1CCCC1C1CC2CCC2C1 | c1cc(-n2cc3c(n2)CN3)sn1 | 212.665 | 51.5727 | 1.9077 | 5 | 1 | 18 | 42.74 |
CCONS(=O)(=O)NN=CCC=C | C=CCC=NNS(=O)(=O)NOCC | false | CCCCCCC(C)(C)CCCC | 207.255 | 50.1232 | -0.0762 | 4 | 2 | 26 | 79.79 | |
C=C1C=CC2N(C=NS2(=O)=O)C1=O | C=C1C=CC2N(C=NS2(=O)=O)C1=O | true | CC1CCC2C(CCC2(C)C)C1C | C=C1C=CC2N(C=NS2(=O)=O)C1=O | 198.203 | 46.3258 | -0.3612 | 3 | 0 | 19 | 66.81 |
CC1CC1(C(=N)N(C)O)S(C)(=O)=O | CC1CC1(C(=N)N(C)O)S(C)(=O)=O | true | CC(C)C(C)C1(C(C)(C)C)CC1C | C1CC1 | 206.267 | 48.632 | 0.10787 | 4 | 2 | 27 | 81.46 |
C=CCN(C=C)C=NC1=CN=CS1 | C=CCN(C=C)C=Nc1cncs1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 193.275 | 57.366 | 2.4344 | 3 | 0 | 24 | 28.49 |
CC1=CC(NS1(=O)=O)C1OC1CO | CC1=CC(C2OC2CO)NS1(=O)=O | false | CCC1CC1C1CC(C)C(C)(C)C1 | O=S1(=O)C=CC(C2CO2)N1 | 205.235 | 45.3473 | -1.0485 | 4 | 2 | 24 | 78.93 |
CCC1(CN2CC2)OCCS1(=O)=O | CCC1(CN2CC2)OCCS1(=O)=O | true | CCC1(CC2CC2)CCCC1(C)C | O=S1(=O)CCOC1CN1CC1 | 205.279 | 49.2008 | -0.1467 | 4 | 0 | 28 | 46.38 |
CNN=C1C=CS(=O)(=O)C=NC1=O | CNN=C1C=CS(=O)(=O)C=NC1=O | true | CCCC1CCC(C)(C)CCC1C | N=C1C=CS(=O)(=O)C=NC1=O | 201.207 | 48.0535 | -0.9412 | 5 | 1 | 20 | 87.96 |
CC1=C2C=CC(ONC2=NS1)=NN | Cc1snc2c1C=CC(=NN)ON2 | false | CCC1CCC2CCC(C)C2CC1 | N=C1C=Cc2csnc2NO1 | 196.235 | 52.2151 | 1.09402 | 6 | 2 | 21 | 72.53 |
CC1=NC2=C(SN=C2C=C)N1C=N | C=Cc1nsc2c1nc(C)n2C=N | false | CCC1CCC2C(CC)C(C)CC12 | c1nc2cnsc2[nH]1 | 192.247 | 54.4147 | 1.89939 | 5 | 1 | 21 | 54.56 |
NCC(C=CCO)N1SN=CC1=O | NCC(C=CCO)n1sncc1=O | false | CCCCC(CC)C1CCCC1C | O=c1cns[nH]1 | 201.251 | 50.6912 | -0.6469 | 6 | 2 | 24 | 81.14 |
ClC1=C(NC=C1C1=NC=CS1)C#N | N#Cc1[nH]cc(-c2nccs2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1csc(-c2cc[nH]c2)n1 | 209.661 | 51.6257 | 2.66328 | 3 | 1 | 17 | 52.47 |
NC(=S)N1CC11CCC2CCOC12 | NC(=S)N1CC12CCC1CCOC12 | false | CC(C)C1CC12CCC1CCCC12 | C1CC2CCC3(CN3)C2O1 | 198.291 | 53.3034 | 0.4833 | 2 | 1 | 27 | 38.26 |
C#CC1=CCOC2=C(CC1)SN=C2 | C#CC1=CCOc2cnsc2CC1 | false | CCC1CCCC2CCCC2CC1 | C1=CCOc2cnsc2CC1 | 191.255 | 52.846 | 2.0277 | 3 | 0 | 22 | 22.12 |
CNC(CN1N=NSC1=O)C(C)=C | C=C(C)C(Cn1nnsc1=O)NC | false | CCC(CC1CCCC1C)C(C)C | O=c1[nH]nns1 | 200.267 | 51.8307 | -0.1361 | 6 | 1 | 25 | 59.81 |
N=C1NC2C3CS(=O)(=O)C2C1C=C3 | N=C1NC2C3C=CC1C2S(=O)(=O)C3 | false | CC1CC2C3CCC1C2C(C)(C)C3 | N=C1NC2C3C=CC1C2S(=O)(=O)C3 | 198.247 | 48.3452 | -0.46533 | 3 | 2 | 23 | 70.02 |
OCC1=NSC2=C1OC1CC2C=C1 | OCc1nsc2c1OC1C=CC2C1 | false | CCC1CCC2C3CCC(C3)CC12 | C1=CC2CC1Oc1cnsc12 | 195.243 | 48.9508 | 1.4399 | 4 | 1 | 22 | 42.35 |
C=CC1NC1C1=CC(=CS1)N1CC1 | C=CC1NC1c1cc(N2CC2)cs1 | false | CCC1CC1C1CCC(C2CC2)C1 | c1sc(C2CN2)cc1N1CC1 | 192.287 | 56.3937 | 1.767 | 3 | 1 | 25 | 24.95 |
C=CC1C(=O)OC2C1=NNS2(=O)=O | C=CC1C(=O)OC2C1=NNS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | O=C1CC2=NNS(=O)(=O)C2O1 | 202.191 | 43.0575 | -1.0395 | 5 | 1 | 19 | 84.83 |
OC1=C2CCC=NN=CN(S1)C2=N | N=c1c2c(O)sn1C=NN=CCC2 | false | CC1CC2CCCCCCC1C2C | N=c1c2csn1C=NN=CCC2 | 196.235 | 50.5315 | 0.54307 | 6 | 2 | 21 | 73.73 |
C=CC(CCC#C)C1=NC(=N)SN1 | C#CCCC(C=C)c1nc(=N)s[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | N=c1nc[nH]s1 | 193.275 | 53.3244 | 1.63367 | 3 | 2 | 24 | 52.53 |
O=CCCNC1=CSC2=C1N=CS2 | O=CCCNc1csc2scnc12 | false | CCCCCC1CCC2CCCC12 | c1cc2ncsc2s1 | 212.299 | 56.6677 | 2.3587 | 5 | 1 | 21 | 41.99 |
ON1C=COCC2=C(C=NS2)C1=O | O=C1c2cnsc2COC=CN1O | false | CC1CCCCC2CCCC2C1C | O=C1NC=COCc2sncc21 | 198.203 | 43.999 | 0.9759 | 5 | 1 | 19 | 62.66 |
CC(=C)OC1=CNNC2=C1SC=C2 | C=C(C)OC1=CNNc2ccsc21 | false | CC(C)CC1CCCC2CCCC21 | C1=Cc2sccc2NN1 | 194.259 | 54.9534 | 2.5268 | 4 | 2 | 23 | 33.29 |
CCONC(=S)N(C=NN)C(C)C | CCONC(=S)N(C=NN)C(C)C | true | CCCCC(C)C(CCC)C(C)C | 204.299 | 57.0141 | 0.4248 | 4 | 2 | 29 | 62.88 | |
OC1C2NC1(CC=O)C1=CSN=C21 | O=CCC12NC(c3nscc31)C2O | false | CCCC12CC(C3CCCC31)C2C | c1snc2c1C1CC2N1 | 196.231 | 46.3565 | -0.0538 | 5 | 2 | 21 | 62.22 |
NC12CC1OS(=O)(=O)CC=C2C#C | C#CC1=CCS(=O)(=O)OC2CC12N | false | CCC1CCC(C)(C)CC2CC12C | O=S1(=O)CC=CC2CC2O1 | 199.231 | 47.1112 | -0.6242 | 4 | 1 | 22 | 69.39 |
OC12CS(=O)(=O)C(CCC=C1)C=C2 | O=S1(=O)CC2(O)C=CCCC1C=C2 | false | CC12CCCCC(CC1)C(C)(C)C2 | O=S1(=O)CC2C=CCCC1C=C2 | 200.259 | 50.0386 | 0.4207 | 3 | 1 | 25 | 54.37 |
CC=C1OC(=O)S(=O)(=O)C11CC1O | CC=C1OC(=O)S(=O)(=O)C12CC2O | false | CCC1CC(C)C(C)(C)C12CC2C | C=C1OC(=O)S(=O)(=O)C12CC2 | 204.203 | 42.5126 | -0.0414 | 5 | 1 | 21 | 80.67 |
CNC(=O)CC1OC2=C(O)SN=C12 | CNC(=O)CC1Oc2c1nsc2O | false | CCC(C)CC1CC2C(C)CCC12 | c1snc2c1OC2 | 200.219 | 45.8315 | 0.4183 | 5 | 2 | 21 | 71.45 |
CC1CC(O)CNC(=S)N(O)C=C1 | CC1C=CN(O)C(=S)NCC(O)C1 | false | CC1CCC(C)C(C)CCC(C)C1 | S=C1NC=CCCCCN1 | 202.279 | 53.154 | 0.4665 | 3 | 3 | 27 | 55.73 |
ClC1=COC2=C1N=C1NCCN1O2 | Clc1coc2c1N=C1NCCN1O2 | false | CC1CCC2CC3CCCC3CC12 | c1cc2c(o1)ON1CCNC1=N2 | 199.597 | 46.1497 | 1.1331 | 5 | 1 | 19 | 50 |
CC(C)OC(=N)NC1=C(C)SC=C1 | Cc1sccc1NC(=N)OC(C)C | false | CC(C)CC(C)CC1CCCC1C | c1ccsc1 | 198.291 | 56.6264 | 2.82819 | 3 | 2 | 27 | 45.11 |
CC=C(NC(=O)S(C)(=O)=O)C1CO1 | CC=C(NC(=O)S(C)(=O)=O)C1CO1 | true | CCC(CC(C)C(C)(C)C)C1CC1 | C1CO1 | 205.235 | 46.8725 | 0.0432 | 4 | 1 | 24 | 75.77 |
NN(C=N)C(=C)C(=C)C1=CSN=C1 | C=C(C(=C)N(N)C=N)c1cnsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1cnsc1 | 194.263 | 55.0981 | 1.45277 | 4 | 2 | 23 | 66 |
CC1=CC(OC1)C1=CC(C)=C(O)S1 | CC1=CC(c2cc(C)c(O)s2)OC1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | C1=CC(c2cccs2)OC1 | 196.271 | 53.1708 | 2.77972 | 3 | 1 | 25 | 29.46 |
O=CCCCN1SC(=O)C=C1C=O | O=CCCCn1sc(=O)cc1C=O | false | CCCCCC1CC(C)CC1CC | O=c1cc[nH]s1 | 199.231 | 49.2645 | 0.7014 | 5 | 0 | 22 | 56.14 |
O=S1(=O)ON=C2CC(CN2)=CC=C1 | O=S1(=O)C=CC=C2CNC(=NO1)C2 | false | CC1(C)CCCC2CCC(CC1)C2 | O=S1(=O)C=CC=C2CNC(=NO1)C2 | 200.219 | 47.2825 | 0.0933 | 5 | 1 | 21 | 67.76 |
NC1=C(C=C2COCCO2)N=NS1 | Nc1snnc1C=C1COCCO1 | false | CC1CCCC1CC1CCCCC1 | C(=C1COCCO1)c1csnn1 | 199.235 | 49.0694 | 0.508 | 6 | 1 | 22 | 70.26 |
CCCC(OC(C)=C)C1=NN=CS1 | C=C(C)OC(CCC)c1nncs1 | false | CCCC(CC(C)C)C1CCCC1 | c1nncs1 | 198.291 | 53.457 | 2.9295 | 4 | 0 | 27 | 35.01 |
CC(C=O)=CC1=NSC(NC=O)=C1 | CC(C=O)=Cc1cc(NC=O)sn1 | false | CCCC1CCC(CC(C)CC)C1 | c1cnsc1 | 196.231 | 51.5157 | 1.3136 | 4 | 1 | 21 | 59.06 |
ON1C=CC2=C(C=NS2)C(=C)C1=O | C=C1C(=O)N(O)C=Cc2sncc21 | false | CC1CCC2CCCC2C(C)C1C | C=C1C(=O)NC=Cc2sncc21 | 194.215 | 48.8145 | 1.3584 | 4 | 1 | 19 | 53.43 |
CNS(=O)(=O)CC1CNC2C(O)C12 | CNS(=O)(=O)CC1CNC2C(O)C12 | true | CCC(C)(C)CC1CCC2C(C)C12 | C1CC2CC2N1 | 206.267 | 47.624 | -1.8857 | 4 | 3 | 27 | 78.43 |
CCCC1C(NNC(N)=S)C1OC | CCCC1C(NNC(N)=S)C1OC | true | CCCC1C(CC)C1CCC(C)C | C1CC1 | 203.311 | 56.0398 | 0.1377 | 3 | 3 | 30 | 59.31 |
CC(C)CS(=O)(=O)N(O)C(=N)CN | CC(C)CS(=O)(=O)N(O)C(=N)CN | true | CCC(C)C(C)C(C)(C)CC(C)C | 209.271 | 49.0314 | -0.40063 | 5 | 3 | 28 | 107.48 | |
CC(=N)N1SC(=O)C(O)=C1C1CO1 | CC(=N)n1sc(=O)c(O)c1C1CO1 | false | CC(C)C1CC(C)C(C)C1C1CC1 | O=c1cc(C2CO2)[nH]s1 | 200.219 | 47.7355 | 0.53197 | 6 | 2 | 21 | 78.61 |
CCC1=C(CCC=NO)C(=O)NS1 | CCc1s[nH]c(=O)c1CCC=NO | false | CCCCCC1C(C)CCC1CC | O=c1ccs[nH]1 | 200.263 | 52.9172 | 1.3914 | 4 | 2 | 25 | 65.45 |
CNN1C(C)=C(OC)C(C)S1(=O)=O | CNN1C(C)=C(OC)C(C)S1(=O)=O | true | CCC1C(C)C(CC)C(C)(C)C1C | O=S1(=O)CC=CN1 | 206.267 | 48.9895 | 0.0326 | 4 | 1 | 27 | 58.64 |
CC1=CC=C(N)C(N(O)C=N)=C1Cl | Cc1ccc(N)c(N(O)C=N)c1Cl | false | CCC(C)C1C(C)CCC(C)C1C | c1ccccc1 | 199.641 | 53.6506 | 2.03329 | 3 | 3 | 23 | 73.34 |
OC12CCC(CC1)C21COS1(=O)=O | O=S1(=O)OCC12C1CCC2(O)CC1 | false | CC1(C)CCC12C1CCC2(C)CC1 | O=S1(=O)OCC12C1CCC2CC1 | 204.247 | 44.5106 | 0.0201 | 4 | 1 | 25 | 63.6 |
OCCC1=C(CS(=O)(=O)O1)C1CO1 | O=S1(=O)CC(C2CO2)=C(CCO)O1 | false | CCCC1CC(C)(C)CC1C1CC1 | O=S1(=O)CC(C2CO2)=CO1 | 206.219 | 43.3406 | -0.6183 | 5 | 1 | 23 | 76.13 |
CC#CC1=CC(O)CN(C1)C(N)=S | CC#CC1=CC(O)CN(C(N)=S)C1 | false | CCCC1CC(C)CC(C(C)C)C1 | C1=CCNCC1 | 196.275 | 55.8982 | -0.1438 | 2 | 2 | 25 | 49.49 |
CC1NCC=NN(C)C(C)S1(=O)=O | CC1NCC=NN(C)C(C)S1(=O)=O | true | CC1CCCCC(C)C(C)(C)C1C | O=S1(=O)CNCC=NNC1 | 205.283 | 52.1015 | -0.386 | 5 | 1 | 28 | 61.77 |
S=C1NCCCCN1N=CCC#N | N#CCC=NN1CCCCNC1=S | false | CCCCCC1CCCCCC1C | S=C1NCCCCN1 | 196.279 | 55.2627 | 0.85618 | 3 | 1 | 25 | 51.42 |
NCC1(O)COC2=C1SC(N)=C2O | NCC1(O)COc2c1sc(N)c2O | false | CCC1(C)CCC2C(C)C(C)CC21 | c1cc2c(s1)CCO2 | 202.235 | 48.8424 | -0.4254 | 6 | 4 | 23 | 101.73 |
CN1C2CNC2CN(NC=O)C1=S | CN1C(=S)N(NC=O)CC2NCC21 | false | CCCC1CC2CCC2C(C)C1C | S=C1NCC2NCC2N1 | 200.267 | 51.8454 | -1.4799 | 3 | 2 | 25 | 47.61 |
NC1=NC2=C(C=NS2)C(O)=C1CO | Nc1nc2sncc2c(O)c1CO | false | CCC1C(C)CC2CCCC2C1C | c1cnc2sncc2c1 | 197.219 | 49.415 | 0.4714 | 6 | 3 | 20 | 92.26 |
NNC(=S)NC1CCC2CCNC12 | NNC(=S)NC1CCC2CCNC21 | false | CCC(C)CC1CCC2CCCC21 | C1CC2CCNC2C1 | 200.311 | 55.9765 | -0.5353 | 3 | 4 | 29 | 62.11 |
OC(C#C)C(O)C1=NSC=C1C=O | C#CC(O)C(O)c1nscc1C=O | false | CCC(C)C(C)C1CCCC1CC | c1cnsc1 | 197.215 | 47.3011 | -0.0169 | 5 | 2 | 20 | 70.42 |
NC(=NC(CO)CS(N)(=O)=O)C#C | C#CC(N)=NC(CO)CS(N)(=O)=O | false | CCC(C)CC(CC)CC(C)(C)C | 205.239 | 49.3034 | -2.3738 | 4 | 3 | 24 | 118.77 | |
CC1CNC(N)=CS(=O)(=O)C1(C)O | CC1CNC(N)=CS(=O)(=O)C1(C)O | true | CC1CCC(C)C(C)(C)C(C)(C)C1 | O=S1(=O)C=CNCCC1 | 206.267 | 48.9807 | -0.8934 | 5 | 3 | 27 | 92.42 |
CC1=NN=C2C=C(N)S(=O)(=O)C12O | CC1=NN=C2C=C(N)S(=O)(=O)C12O | true | CC1CC2CCC(C)C2(C)C1(C)C | O=S1(=O)C=CC2=NN=CC21 | 201.207 | 46.684 | -1.266 | 6 | 2 | 20 | 105.11 |
COC12CC(C#C)(C(O)C1)S2(=O)=O | C#CC12CC(OC)(CC1O)S2(=O)=O | false | CCC12CC(C)C(CC)(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 202.231 | 45.4646 | -0.7158 | 4 | 1 | 23 | 63.6 |
C=CC1C2NC2(C#C)C2=NSN=C12 | C#CC12NC1C(C=C)c1nsnc12 | false | CCC1C2CCCC2C2(CC)CC12 | C1c2nsnc2C2NC12 | 189.243 | 50.2817 | 0.6216 | 4 | 1 | 20 | 47.72 |
C=CC1C2C=CCONS(=O)(=O)C12 | C=CC1C2C=CCONS(=O)(=O)C12 | true | CCC1C2CCCCCC(C)(C)C12 | O=S1(=O)NOCC=CC2CC21 | 201.247 | 48.1125 | 0.2078 | 3 | 1 | 24 | 55.4 |
C#CC1=NN=CCC1C1=CC=NS1 | C#CC1=NN=CCC1c1ccns1 | false | CCC1CCCCC1C1CCCC1 | C1=NN=CC(c2ccns2)C1 | 189.243 | 54.232 | 1.6904 | 4 | 0 | 20 | 37.61 |
CC(NC(N)=S)=C(C)C#CC=NN | CC(C#CC=NN)=C(C)NC(N)=S | false | CCCCCC(C)C(C)CC(C)C | 196.279 | 58.7505 | 0.0614 | 3 | 3 | 25 | 76.43 | |
CC1CCC#CC(=N)N(N)C(=S)N1 | CC1CCC#CC(=N)N(N)C(=S)N1 | true | CC1CCCCC(C)C(C)C(C)C1 | N=C1C#CCCCNC(=S)N1 | 196.279 | 55.9588 | 0.19957 | 3 | 3 | 25 | 65.14 |
CS(=O)(=O)COC12CC1OC(=O)C2 | CS(=O)(=O)COC12CC(=O)OC1C2 | false | CC1CC2CC2(CCC(C)(C)C)C1 | O=C1CC2CC2O1 | 206.219 | 42.6408 | -0.5369 | 5 | 0 | 23 | 69.67 |
OC(C1=NC=CS1)C1=C(O)SN=C1 | Oc1sncc1C(O)c1nccs1 | false | CC1CCCC1C(C)C1CCCC1 | c1csc(Cc2cnsc2)n1 | 214.271 | 49.9546 | 1.3869 | 6 | 2 | 19 | 66.24 |
NC(=N)C1(CCC1)NC(=S)NC=O | N=C(N)C1(NC(=S)NC=O)CCC1 | false | CCCC(C)CC1(C(C)C)CCC1 | C1CCC1 | 200.267 | 53.4295 | -0.53443 | 3 | 4 | 25 | 91 |
CC1CC(CN)CN(C)NC(=S)N1 | CC1CC(CN)CN(C)NC(=S)N1 | true | CCC1CC(C)CC(C)CC(C)C1 | S=C1NCCCCNN1 | 202.327 | 58.1228 | -0.3356 | 3 | 3 | 31 | 53.32 |
OCC1OC1S(=O)(=O)C1CN1C=N | N=CN1CC1S(=O)(=O)C1OC1CO | false | CCC1CC1C(C)(C)C1CC1CC | O=S(=O)(C1CN1)C1CO1 | 206.223 | 43.9443 | -1.63283 | 5 | 2 | 23 | 93.76 |
NC(=O)C1(N)CS(=O)(=O)NC1C=C | C=CC1NS(=O)(=O)CC1(N)C(N)=O | false | CCC1CC(C)(C)CC1(C)C(C)C | O=S1(=O)CCCN1 | 205.239 | 47.0203 | -2.3432 | 4 | 3 | 24 | 115.28 |
O=C1NNC=CC1=NC1=CSC=N1 | O=c1[nH][nH]ccc1=Nc1cscn1 | false | CC1CCCCC1CC1CCCC1 | O=c1[nH][nH]ccc1=Nc1cscn1 | 194.219 | 48.7504 | 0.3919 | 4 | 2 | 19 | 73.9 |
CN1SC(O)=C(C1=O)C1=CN=CO1 | Cn1sc(O)c(-c2cnco2)c1=O | false | CC1CC(C)C(C2CCCC2)C1C | O=c1[nH]scc1-c1cnco1 | 198.203 | 46.7218 | 0.8074 | 6 | 1 | 19 | 68.26 |
CC1(N)C2NC(=S)NC12C=CCO | CC1(N)C2NC(=S)NC21C=CCO | false | CCCCC12CC(C)CC1C2(C)C | S=C1NC2CC2N1 | 199.279 | 54.2066 | -1.149 | 3 | 4 | 26 | 70.31 |
NC1=C(OC(=O)S1)C1(CNC1)C=C | C=CC1(c2oc(=O)sc2N)CNC1 | false | CCC1(C2CC(C)CC2C)CCC1 | O=c1oc(C2CNC2)cs1 | 198.247 | 52.0121 | 0.3105 | 5 | 2 | 23 | 68.26 |
ONC(=S)NC1C=CCC=C1C=C | C=CC1=CCC=CC1NC(=S)NO | false | CCC(C)CC1CCCCC1CC | C1=CCC=CC1 | 196.275 | 56.4809 | 1.2806 | 2 | 3 | 25 | 44.29 |
CC(=C)C(=C)C1(CN1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C(=C)C(=C)C)CN1 | false | CCC(C)(C)C1(C(C)C(C)C)CC1 | C1CN1 | 197.259 | 52.4405 | 0.4237 | 3 | 1 | 24 | 56.08 |
CC1C2CC(N2C(=S)N1C)C(O)=O | CC1C2CC(C(=O)O)N2C(=S)N1C | false | CC(C)C1CC2C(C)C(C)C(C)C12 | S=C1NCC2CCN12 | 200.263 | 51.4908 | 0.1327 | 2 | 1 | 25 | 43.78 |
CN1C(=N)C(=C)C(O)S(=O)(=O)C1=O | C=C1C(=N)N(C)C(=O)S(=O)(=O)C1O | false | CC1C(C)C(C)C(C)(C)C(C)C1C | C=C1CS(=O)(=O)C(=O)NC1=N | 204.207 | 44.9523 | -0.68153 | 5 | 2 | 21 | 98.53 |
NC1=C2C3(CC3C(=O)S2(=O)=O)CO1 | NC1=C2C3(CO1)CC3C(=O)S2(=O)=O | false | CC1CCC23CC2C(C)C(C)(C)C13 | O=C1C2CC23COC=C3S1(=O)=O | 201.203 | 41.6322 | -0.8943 | 5 | 1 | 20 | 86.46 |
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