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)NN=CCC1(CC#C)C#C | C#CCC1(C#C)CC=NNS1(=O)=O | false | CCCC1(CC)CCCCC1(C)C | O=S1(=O)CCC=NN1 | 196.231 | 50.1785 | -0.3094 | 3 | 1 | 21 | 58.53 |
CC12COC(C3(O)CCC13)S2(=O)=O | CC12COC(C3(O)CCC31)S2(=O)=O | false | CC12CCC1C1(C)CCC2C1(C)C | O=S1(=O)C2COC1C1CCC12 | 204.247 | 44.7386 | -0.3291 | 4 | 1 | 25 | 63.6 |
CCNN1C=C2SC(=NC2=C1)C#C | C#Cc1nc2cn(NCC)cc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2c[nH]cc2s1 | 191.259 | 55.4467 | 1.6425 | 4 | 1 | 22 | 29.85 |
CCN1C(=N)SC2=C1C(O)=C(C)N2 | CCn1c(=N)sc2[nH]c(C)c(O)c21 | false | CCC1C(C)CC2CC(C)C(C)C21 | N=c1[nH]c2cc[nH]c2s1 | 197.263 | 52.0962 | 1.54429 | 4 | 3 | 24 | 64.8 |
CC1=C2SC=CN2C2=C1OC=CC2 | Cc1c2c(n3ccsc13)CC=CO2 | false | CC1C2CCCCC2C2CCCC12 | C1=COc2cc3sccn3c2C1 | 191.255 | 53.483 | 2.75782 | 3 | 0 | 22 | 13.64 |
ON1CC2C3OC(CN2C1=S)C=C3 | ON1CC2C3C=CC(CN2C1=S)O3 | false | CC1CC2C3CCC(C3)CC2C1C | S=C1NCC2C3C=CC(CN12)O3 | 198.247 | 49.3855 | -0.0161 | 3 | 1 | 23 | 35.94 |
OCCC1OCC2=C(SN=C2)C1O | OCCC1OCc2cnsc2C1O | false | CCCC1CCC2CCCC2C1C | c1nsc2c1COCC2 | 201.247 | 47.3536 | 0.4577 | 5 | 2 | 24 | 62.58 |
NCC1CCC1C1=C(O)NC(=N)S1 | N=c1[nH]c(O)c(C2CCC2CN)s1 | false | CCC1CCC1C1CC(C)CC1C | N=c1[nH]cc(C2CCC2)s1 | 199.279 | 50.7086 | 0.71357 | 4 | 4 | 26 | 85.89 |
CCCN(C(=C)CC)S(=O)(=O)NC | C=C(CC)N(CCC)S(=O)(=O)NC | false | CCCC(C(C)CC)C(C)(C)CC | 206.311 | 54.4075 | 1.0863 | 2 | 1 | 31 | 49.41 | |
ClC1=C2OC3CCC3N2C=C1C=O | O=Cc1cn2c(c1Cl)OC1CCC12 | false | CCC1CC2C3CCC3CC2C1C | c1cc2n(c1)C1CCC1O2 | 197.621 | 47.5165 | 2.0499 | 3 | 0 | 21 | 31.23 |
CC1=C(Cl)C(C2OC=CO2)=C(C)S1 | Cc1sc(C)c(C2OC=CO2)c1Cl | false | CC1CC(C)C(C2CCCC2)C1C | C1=COC(c2ccsc2)O1 | 216.689 | 52.854 | 3.53494 | 3 | 0 | 22 | 18.46 |
CC1=CC=C(N1)C(O)C1=CC=NS1 | Cc1ccc(C(O)c2ccns2)[nH]1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1c[nH]c(Cc2ccns2)c1 | 194.259 | 51.7055 | 1.86132 | 3 | 2 | 23 | 48.91 |
CC12NCC3COC(CC13)S2(=O)=O | CC12NCC3COC(CC31)S2(=O)=O | false | CC1(C)C2CCC3CCC1(C)C3C2 | O=S1(=O)C2CC3C(CNC31)CO2 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
CS(=O)(=O)N=CN(O)C=CC=NO | CS(=O)(=O)N=CN(O)C=CC=NO | true | CCCCCC(C)CCC(C)(C)C | 207.211 | 46.3798 | -0.3608 | 5 | 2 | 22 | 102.56 | |
CCNC1=C2C=NC=C2S(=O)(=O)O1 | CCNC1=C2C=NC=C2S(=O)(=O)O1 | true | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)OC=C2C=NC=C21 | 200.219 | 47.2825 | 0.0933 | 5 | 1 | 21 | 67.76 |
NC1=CS(=O)(=O)C2CC3OC3C2O1 | NC1=CS(=O)(=O)C2CC3OC3C2O1 | true | CC1CC2C3CC3CC2C(C)(C)C1 | O=S1(=O)C=COC2C3OC3CC21 | 203.219 | 43.1292 | -0.9027 | 5 | 1 | 22 | 81.92 |
CC1=CC(NS(=O)(=O)C=CN)=CN1 | Cc1cc(NS(=O)(=O)C=CN)c[nH]1 | false | CCCC(C)(C)CC1CCC(C)C1 | c1cc[nH]c1 | 201.251 | 51.3996 | 0.49472 | 3 | 3 | 24 | 87.98 |
CS(=O)(=O)OC1=CCCN=CNC1 | CS(=O)(=O)OC1=CCCN=CNC1 | true | CC(C)(C)CC1CCCCCCC1 | C1=CCNC=NCC1 | 204.251 | 49.9905 | -0.1319 | 5 | 1 | 25 | 67.76 |
CN1C(=S)NCC2OC(=N)NC=C12 | CN1C(=S)NCC2OC(=N)NC=C21 | false | CC1CCC2C(CCC(C)C2C)C1 | N=C1NC=C2NC(=S)NCC2O1 | 198.251 | 52.1821 | -0.42913 | 3 | 3 | 23 | 60.38 |
CC1=CNS(=O)(=O)OCC1=CCO | CC1=CNS(=O)(=O)OCC1=CCO | true | CCCC1CCC(C)(C)CCC1C | C=C1C=CNS(=O)(=O)OC1 | 205.235 | 46.9333 | -0.3265 | 4 | 2 | 24 | 75.63 |
CCNN1CC2=C(SC(C)=N2)N=C1 | CCNN1C=Nc2sc(C)nc2C1 | false | CCCC1CCC2CC(C)CC2C1 | C1=Nc2scnc2CN1 | 196.279 | 54.2227 | 1.45142 | 5 | 1 | 25 | 40.52 |
NC1C=CC2=C1C(=N)C(Cl)=CN=N2 | N=c1c(Cl)cnnc2c1C(N)C=C2 | false | CC1CCCC2CCC(C)C2C1C | N=c1ccnnc2c1CC=C2 | 194.625 | 48.8591 | 0.63607 | 4 | 2 | 20 | 75.65 |
NS(=O)(=O)C1=NN(C=N1)C(=C)C#C | C#CC(=C)n1cnc(S(N)(=O)=O)n1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | c1nc[nH]n1 | 198.207 | 45.5582 | -0.9706 | 5 | 1 | 19 | 90.87 |
COC=C1C(O)C2COC2S1(=O)=O | COC=C1C(O)C2COC2S1(=O)=O | true | CCCC1C(C)C2CCC2C1(C)C | C=C1CC2COC2S1(=O)=O | 206.219 | 43.2486 | -0.764 | 5 | 1 | 23 | 72.83 |
CN(C)C(C=C)=NS(=O)(=O)C(N)=N | C=CC(=NS(=O)(=O)C(=N)N)N(C)C | false | CCC(CC(C)(C)C(C)C)C(C)C | 204.255 | 52.1529 | -0.64423 | 3 | 2 | 25 | 99.61 | |
CC1=NC=C(S1)C1OC=CC1C=O | Cc1ncc(C2OC=CC2C=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | C1=COC(c2cncs2)C1 | 195.243 | 49.371 | 1.85162 | 4 | 0 | 22 | 39.19 |
NC1=C2N=C3NN=CC3C2=C(O)S1 | Nc1sc(O)c2c1N=C1NN=CC12 | false | CC1CC(C)C2C1CC1CCCC12 | C1=NNC2=Nc3cscc3C12 | 194.219 | 51.8599 | 0.7521 | 6 | 3 | 19 | 83 |
CNC12COC3CNC1C2S3(=O)=O | CNC12COC3CNC1C2S3(=O)=O | true | CCC12CCC3CCC1C2C3(C)C | O=S1(=O)C2CNC3C(CO2)C31 | 204.251 | 46.0292 | -1.9303 | 5 | 2 | 25 | 67.43 |
CNC=C1CC(C)NC(=O)S1(=O)=O | CNC=C1CC(C)NC(=O)S1(=O)=O | true | CCCC1CC(C)CC(C)C1(C)C | C=C1CCNC(=O)S1(=O)=O | 204.251 | 48.6732 | -0.0362 | 4 | 2 | 25 | 75.27 |
CCC(C)(N)C1=C(OC=O)SC=N1 | CCC(C)(N)c1ncsc1OC=O | false | CCCC1CCCC1C(C)(C)CC | c1cscn1 | 200.263 | 50.6364 | 1.2622 | 5 | 1 | 25 | 65.21 |
CNC(=N)ON=C1SC=C(C)N1C | CNC(=N)ON=c1scc(C)n1C | false | CCC(C)CCC1CCC(C)C1C | N=c1[nH]ccs1 | 200.267 | 51.4614 | 0.38149 | 5 | 2 | 25 | 62.4 |
ClC1=C2C=CCC2=NC2=C1N=NN2 | Clc1c2c(nc3[nH]nnc13)CC=C2 | false | CC1C2CCCC2CC2CCCC21 | C1=Cc2cc3nn[nH]c3nc2C1 | 192.609 | 49.4317 | 1.5756 | 3 | 1 | 18 | 54.46 |
CC1(C=CC(=C)S(=O)(=O)N1N)C#C | C#CC1(C)C=CC(=C)S(=O)(=O)N1N | false | CCC1(C)CCC(C)C(C)(C)C1C | C=C1C=CCNS1(=O)=O | 198.247 | 50.4642 | -0.0327 | 3 | 1 | 23 | 63.4 |
CN=CN=C1NC2(CC2)CS1(=O)=O | CN=CN=C1NC2(CC2)CS1(=O)=O | true | CCCCC1CC2(CC2)CC1(C)C | N=C1NC2(CC2)CS1(=O)=O | 201.251 | 50.7385 | -0.4489 | 3 | 1 | 24 | 70.89 |
CC(C)(O)C1=NC=C(Cl)C=C1CO | CC(C)(O)c1ncc(Cl)cc1CO | false | CCC1CC(C)CCC1C(C)(C)C | c1ccncc1 | 201.653 | 50.4146 | 1.4547 | 3 | 2 | 25 | 53.35 |
NC(C=CC1=CSC=N1)C#CCO | NC(C#CCO)C=Cc1cscn1 | false | CCCCC(C)CCC1CCCC1 | c1cscn1 | 194.259 | 53.9852 | 0.4793 | 4 | 2 | 23 | 59.14 |
CC#CC1(CC(C)C1)NS(N)(=O)=O | CC#CC1(NS(N)(=O)=O)CC(C)C1 | false | CCCC1(CC(C)(C)C)CC(C)C1 | C1CCC1 | 202.279 | 50.8219 | -0.0285 | 2 | 2 | 27 | 72.19 |
CC1NC2=C(CCNC1=O)SC=C2 | CC1Nc2ccsc2CCNC1=O | false | CC1CCCC2CCCC2CC1C | O=C1CNc2ccsc2CCN1 | 196.275 | 54.1174 | 1.2208 | 3 | 2 | 25 | 41.13 |
NCC1CC(C1)C1=NN(O)C=C1Cl | NCC1CC(c2nn(O)cc2Cl)C1 | false | CCC1CC(C2CC(C)CC2C)C1 | c1cc(C2CCC2)n[nH]1 | 201.657 | 48.9409 | 1.2261 | 4 | 2 | 25 | 64.07 |
OCC1=C(CC2=CN=NS2)SC=N1 | OCc1ncsc1Cc1cnns1 | false | CCC1CCCC1CC1CCCC1 | c1ncc(Cc2cnns2)s1 | 213.287 | 50.7518 | 1.0777 | 6 | 1 | 20 | 58.9 |
C=CN1C=NC2=NOCS(=O)(=O)C12 | C=CN1C=NC2=NOCS(=O)(=O)C21 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)CON=C2N=CNC21 | 201.207 | 46.6228 | -0.4841 | 6 | 0 | 20 | 71.33 |
COCC=CC1CC(C1)S(C)(=O)=O | COCC=CC1CC(S(C)(=O)=O)C1 | false | CCCCCC1CC(C(C)(C)C)C1 | C1CCC1 | 204.291 | 52.3718 | 1.0122 | 3 | 0 | 29 | 43.37 |
CC1OCC2OC2C(N)=CS1(=O)=O | CC1OCC2OC2C(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)CCC2CC12 | O=S1(=O)C=CC2OC2COC1 | 205.235 | 45.2652 | -0.6551 | 5 | 1 | 24 | 81.92 |
CC12CC=CC(NC(=N)N1)S2(=O)=O | CC12CC=CC(NC(=N)N1)S2(=O)=O | true | CC1CC2CCCC(C)(C1)C2(C)C | N=C1NC2C=CCC(N1)S2(=O)=O | 201.251 | 48.8679 | -0.46903 | 3 | 3 | 24 | 82.05 |
CN1C2=C(OC(=C)C1=O)SC(O)=C2 | C=C1Oc2sc(O)cc2N(C)C1=O | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1Oc2sccc2NC1=O | 197.215 | 49.1618 | 1.3226 | 4 | 1 | 20 | 49.77 |
N#CC#CC1OCC2=C(O1)SC=N2 | N#CC#CC1OCc2ncsc2O1 | false | CCCCC1CCC2CCCC2C1 | c1nc2c(s1)OCOC2 | 192.199 | 44.708 | 0.90518 | 5 | 0 | 17 | 55.14 |
CNS(=O)(=O)CC(C)(C)C1CCO1 | CNS(=O)(=O)CC(C)(C)C1CCO1 | true | CCC(C)(C)CC(C)(C)C1CCC1 | C1COC1 | 207.295 | 50.9845 | 0.3507 | 3 | 1 | 30 | 55.4 |
OC1=CC2=C(CN3CC4NC4C23)S1 | Oc1cc2c(s1)CN1CC3NC3C21 | false | CC1CC2CC3CC4CC4C3C2C1 | c1cc2c(s1)CN1CC3NC3C21 | 194.259 | 49.8465 | 0.6644 | 4 | 2 | 23 | 45.41 |
CC(C)NC1=CSN(C(N)=N)C1=O | CC(C)Nc1csn(C(=N)N)c1=O | false | CC(C)CC1CCC(C(C)C)C1C | O=c1ccs[nH]1 | 200.267 | 54.6498 | 0.47167 | 5 | 3 | 25 | 83.9 |
CC1(CC2=NSC=C12)C1=CCNC1 | CC1(C2=CCNC2)Cc2nscc21 | false | CC1(C2CCCC2)CC2CCCC21 | C1=C(C2Cc3nscc32)CNC1 | 192.287 | 54.1227 | 1.4865 | 3 | 1 | 25 | 24.92 |
C=CC1=NC2=C(S1)C1=C(C2)C=CO1 | C=Cc1nc2c(s1)-c1occc1C2 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2c(o1)-c1scnc1C2 | 189.239 | 52.713 | 2.9503 | 3 | 0 | 20 | 26.03 |
C1C2N1C1=NON=C1C1=NSC=C21 | c1snc2c1C1CN1c1nonc1-2 | false | C1CC2C3CCCC3C3CC3C2C1 | c1snc2c1C1CN1c1nonc1-2 | 192.203 | 45.493 | 1.0678 | 6 | 0 | 17 | 54.82 |
O=C1CC2CC(N=CN1)S(=O)(=O)N2 | O=C1CC2CC(N=CN1)S(=O)(=O)N2 | true | CC1CCCC2CC(C1)CC2(C)C | O=C1CC2CC(N=CN1)S(=O)(=O)N2 | 203.223 | 45.5002 | -1.4476 | 4 | 2 | 22 | 87.63 |
CC1=C2CNN(C2)C(=S)NCCO1 | CC1=C2CNN(C2)C(=S)NCCO1 | true | CC1CCCCC(C)C2CCC1C2 | S=C1NCCOC=C2CNN1C2 | 199.279 | 53.9614 | -0.0147 | 3 | 2 | 26 | 36.53 |
CCNC1(C=CC=C1)C1=CSN=N1 | CCNC1(c2csnn2)C=CC=C1 | false | CCCC1(C2CCCC2)CCCC1 | C1=CC(c2csnn2)C=C1 | 193.275 | 53.5437 | 1.4689 | 4 | 1 | 24 | 37.81 |
CCC1(COC1=O)S(=O)(=O)NC=N | CCC1(S(=O)(=O)NC=N)COC1=O | false | CCCC(C)(C)C1(CC)CCC1C | O=C1CCO1 | 206.223 | 44.8202 | -0.78153 | 5 | 2 | 23 | 96.32 |
CCC1=CN(C(=S)NC)C(S1)=NC | CCc1cn(C(=S)NC)c(=NC)s1 | false | CCC1CC(CC)C(C(C)CC)C1 | N=c1[nH]ccs1 | 215.347 | 60.2297 | 0.9949 | 4 | 1 | 26 | 29.32 |
CC1=C2OC3(C)C(N)C3N2C(=O)S1 | Cc1sc(=O)n2c1OC1(C)C(N)C21 | false | CC1CC(C)C2C1CC1(C)C(C)C21 | O=c1scc2n1C1CC1O2 | 198.247 | 49.3614 | 0.25132 | 5 | 1 | 23 | 57.25 |
CN1NC2C=CN=CNC2S1(=O)=O | CN1NC2C=CN=CNC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)NNC2C=CN=CNC21 | 202.239 | 48.1622 | -1.3939 | 5 | 2 | 23 | 73.8 |
CC1=CSC2=C1C(O)C(=N)N2C=O | Cc1csc2c1C(O)C(=N)N2C=O | false | CCC1C(C)C(C)C2C(C)CCC12 | N=C1Cc2ccsc2N1 | 196.231 | 50.2855 | 1.04359 | 4 | 2 | 21 | 64.39 |
CC1=CN2N(CC1)C(C)=NNC2=S | CC1=CN2C(=S)NN=C(C)N2CC1 | false | CC1CCC2C(C)CCC(C)C2C1 | S=C1NN=CN2CCC=CN12 | 196.279 | 55.7617 | 1.0344 | 3 | 1 | 25 | 30.87 |
CC(C)(O)C(=C)C1=CSC(N)=C1O | C=C(c1csc(N)c1O)C(C)(C)O | false | CC1CCC(C(C)C(C)(C)C)C1C | c1ccsc1 | 199.275 | 55.728 | 1.82 | 4 | 3 | 26 | 66.48 |
CCC1=C(CC(C=C)C#C)N=CS1 | C#CC(C=C)Cc1ncsc1CC | false | CCC(CC)CC1CCCC1CC | c1cscn1 | 191.299 | 57.716 | 2.6834 | 2 | 0 | 26 | 12.89 |
O=C(C#CCC1CO1)C1=NN=NS1 | O=C(C#CCC1CO1)c1nnns1 | false | CC(CCCC1CC1)C1CCCC1 | O=C(C#CCC1CO1)c1nnns1 | 195.203 | 44.1675 | -0.0919 | 6 | 0 | 18 | 68.27 |
CNC1(COS(=O)(=O)C1O)C1CN1 | CNC1(C2CN2)COS(=O)(=O)C1O | false | CCC1(C2CC2)CCC(C)(C)C1C | O=S1(=O)CC(C2CN2)CO1 | 208.239 | 44.46 | -2.4052 | 6 | 3 | 25 | 97.57 |
N=C1N=C2SNC=C2C=C1CC#C | C#CCc1cc2c[nH]sc-2nc1=N | false | CCCC1CC2CCCC2CC1C | N=c1ccc2c[nH]sc-2n1 | 189.243 | 51.4784 | 1.23117 | 3 | 2 | 20 | 52.53 |
O=S1(=O)CC(C1)N=C1NCCNN1 | O=S1(=O)CC(N=C2NCCNN2)C1 | false | CC1(C)CC(CC2CCCCC2)C1 | O=S1(=O)CC(N=C2NCCNN2)C1 | 204.255 | 49.0179 | -2.1632 | 4 | 3 | 25 | 82.59 |
NC1=CS(=O)(=O)C=C1CC(O)CO | NC1=CS(=O)(=O)C=C1CC(O)CO | true | CCC(C)CC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 205.235 | 46.9828 | -1.1579 | 5 | 3 | 24 | 100.62 |
CC1C(O)C(CS(O)(=O)=O)C1CN | CC1C(O)C(CS(=O)(=O)O)C1CN | false | CCC1C(C)C(C)C1CC(C)(C)C | C1CCC1 | 209.267 | 47.6208 | -0.9241 | 4 | 3 | 28 | 100.62 |
C=C1OCCCNC(=N)OS1(=O)=O | C=C1OCCCNC(=N)OS1(=O)=O | true | CC1CCCCCC(C)C(C)(C)C1 | C=C1OCCCNC(=N)OS1(=O)=O | 206.223 | 45.4432 | -0.25133 | 5 | 2 | 23 | 88.48 |
CC1=NC(=O)C2=CCCS(=O)(=O)N12 | CC1=NC(=O)C2=CCCS(=O)(=O)N21 | false | CC1CC(C)C2C1CCCC2(C)C | O=C1N=CN2C1=CCCS2(=O)=O | 200.219 | 46.4418 | -0.1356 | 3 | 0 | 21 | 66.81 |
O=CC1CCN2SC(N=C2)=NNC1 | O=CC1CCN2C=NC(=NNC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1=NC2=NNCCCCN1S2 | 198.251 | 52.3977 | 0.0579 | 6 | 1 | 23 | 57.06 |
CC(C#N)C1=C(C)NC2=CSN=C12 | Cc1[nH]c2csnc2c1C(C)C#N | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2nscc2[nH]1 | 191.259 | 52.7357 | 2.5599 | 3 | 1 | 22 | 52.47 |
CC1CC(=O)C11C2CC(C2)S1(=O)=O | CC1CC(=O)C12C1CC(C1)S2(=O)=O | false | CC1CC(C)C12C1CC(C1)C2(C)C | O=C1CCC12C1CC(C1)S2(=O)=O | 200.259 | 46.9508 | 0.5411 | 3 | 0 | 25 | 51.21 |
O=S1(=O)CC2COCOC3CC1C23 | O=S1(=O)CC2COCOC3CC1C23 | true | CC1(C)CC2CCCCC3CC1C32 | O=S1(=O)CC2COCOC3CC1C23 | 204.247 | 44.8638 | -0.2076 | 4 | 0 | 25 | 52.6 |
OC12CCCOC3CC1C2S3(=O)=O | O=S1(=O)C2CC3C1C3(O)CCCO2 | false | CC1(C)C2CCCCC3(C)C(C2)C13 | O=S1(=O)C2CC3C(CCCO2)C31 | 204.247 | 44.7386 | -0.3291 | 4 | 1 | 25 | 63.6 |
OCC1(CC1C=C)C(=C)S(O)(=O)=O | C=CC1CC1(CO)C(=C)S(=O)(=O)O | false | CCC1CC1(CC)C(C)C(C)(C)C | C1CC1 | 204.247 | 48.5114 | 0.5725 | 3 | 2 | 25 | 74.6 |
CN1C(=S)N2C(C#C)C2C1=CC=C | C#CC1C2C(=CC=C)N(C)C(=S)N12 | false | CCCC1C(C)C(C)C2C(CC)C12 | C=C1NC(=S)N2CC12 | 190.271 | 56.889 | 0.9726 | 1 | 0 | 23 | 6.25 |
CC1=CNC(=C1)C1=C(N)SC=C1Cl | Cc1c[nH]c(-c2c(Cl)csc2N)c1 | false | CC1CCC(C2C(C)CCC2C)C1 | c1c[nH]c(-c2ccsc2)c1 | 212.705 | 58.2651 | 3.28722 | 2 | 2 | 22 | 41.81 |
NC(CCC1=CN=C(N)S1)CC=C | C=CCC(N)CCc1cnc(N)s1 | false | CCCC(C)CCC1CCC(C)C1 | c1cscn1 | 197.307 | 57.6368 | 1.5613 | 4 | 2 | 28 | 64.93 |
CC1CNC(CCO)C(C)S1(=O)=O | CC1CNC(CCO)C(C)S1(=O)=O | true | CCCC1CCC(C)C(C)(C)C1C | O=S1(=O)CCNCC1 | 207.295 | 51.3373 | -0.4676 | 4 | 2 | 30 | 66.4 |
C=CC(=C)OC1=NNCCS1(=O)=O | C=CC(=C)OC1=NNCCS1(=O)=O | true | CCC(C)CC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 202.235 | 49.6465 | -0.0083 | 5 | 1 | 23 | 67.76 |
NCC1C2N1C(=S)N1CC=CC=C21 | NCC1C2C3=CC=CCN3C(=S)N12 | false | CCC1C2C(C)C3CCCCC3C12 | S=C1N2CC=CC=C2C2CN12 | 193.275 | 54.9964 | 0.0521 | 2 | 1 | 24 | 32.27 |
CCC1CC(C)(N)S(=O)(=O)NC=C1 | CCC1C=CNS(=O)(=O)C(C)(N)C1 | false | CCC1CCCC(C)(C)C(C)(C)C1 | O=S1(=O)CCCC=CN1 | 204.295 | 52.1859 | 0.5243 | 3 | 2 | 29 | 72.19 |
N=C1NC(=CS1)C1=C2CCC2=CN1 | N=c1[nH]c(-c2[nH]cc3c2CC3)cs1 | false | CC1CCC(C2CCC3CCC32)C1 | N=c1[nH]c(-c2[nH]cc3c2CC3)cs1 | 191.259 | 51.7191 | 1.64937 | 2 | 3 | 22 | 55.43 |
NC1CC(C2OC12C#C)S(N)(=O)=O | C#CC12OC1C(S(N)(=O)=O)CC2N | false | CCC12CC1C(C(C)(C)C)CC2C | C1CC2OC2C1 | 202.235 | 45.9246 | -1.8547 | 4 | 2 | 23 | 98.71 |
CC1=C(O)C(Cl)=C2N(C=N)C=NN12 | Cc1c(O)c(Cl)c2n(C=N)cnn12 | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2[nH]cnn2c1 | 198.613 | 48.7755 | 1.25839 | 5 | 2 | 20 | 66.31 |
COC1=C(NC(C(C)C)=C1Cl)C=C | C=Cc1[nH]c(C(C)C)c(Cl)c1OC | false | CCC1CC(C(C)C)C(C)C1CC | c1cc[nH]c1 | 199.681 | 56.5347 | 3.4431 | 1 | 1 | 27 | 25.02 |
CC(C)(C1CC1)N1C=CC(Cl)=C1O | CC(C)(C1CC1)n1ccc(Cl)c1O | false | CC1CCC(C(C)(C)C2CC2)C1C | c1ccn(CC2CC2)c1 | 199.681 | 53.1528 | 2.9922 | 2 | 1 | 27 | 25.16 |
O=CC#CC1CNN=CNS1(=O)=O | O=CC#CC1CNN=CNS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)CCNN=CN1 | 201.207 | 46.1782 | -1.9768 | 5 | 2 | 20 | 87.63 |
NCC1=C(CC(=C)CO)NSC1=O | C=C(CO)Cc1[nH]sc(=O)c1CN | false | CCC(C)CC1CCC(C)C1CC | O=c1cc[nH]s1 | 200.263 | 52.7609 | -0.0139 | 4 | 3 | 25 | 79.11 |
OCCOC1=CN2SC=CC2=C1O | OCCOc1cn2sccc2c1O | false | CCCCC1CC2CCCC2C1C | c1cc2ccsn2c1 | 199.231 | 49.5196 | 1.0775 | 5 | 2 | 22 | 54.1 |
OCCN1C=NC2=CS(=O)(=O)N=C12 | O=S1(=O)C=c2ncn(CCO)c2=N1 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=c2nc[nH]c2=N1 | 201.207 | 43.4786 | -2.4236 | 5 | 1 | 20 | 84.55 |
O=C1NC2CC(C=CCC2)S1(=O)=O | O=C1NC2CCC=CC(C2)S1(=O)=O | false | CC1CC2CCCCC(C2)C1(C)C | O=C1NC2CCC=CC(C2)S1(=O)=O | 201.247 | 48.0185 | 0.6017 | 3 | 1 | 24 | 63.24 |
NC1C2OC(ONC(N)=S)C=CC12 | NC(=S)NOC1C=CC2C(N)C2O1 | false | CC(C)CCC1CCC2C(C)C2C1 | C1=CC2CC2OC1 | 201.251 | 50.2725 | -1.0106 | 4 | 3 | 24 | 82.53 |
CON1C(=N)SC2=C1C1(O)CN2C1 | COn1c2c(sc1=N)N1CC2(O)C1 | false | CCC1C(C)CC2C3CC(C)(C3)C12 | N=c1[nH]c2c(s1)N1CC2C1 | 199.235 | 46.7775 | -0.89133 | 6 | 2 | 22 | 61.48 |
NCCC#CC1CC2NC(=S)NC12 | NCCC#CC1CC2NC(=S)NC12 | true | CCCCCC1CC2CC(C)CC12 | S=C1NC2CCC2N1 | 195.291 | 55.9998 | -0.4266 | 2 | 3 | 26 | 50.08 |
O=CN1NCC2=C1SC1=C2C=CC1 | O=CN1NCc2c1sc1c2C=CC1 | false | CCC1CCC2C3CCCC3CC12 | C1=Cc2c(sc3c2CNN3)C1 | 192.243 | 52.4397 | 1.2984 | 3 | 1 | 21 | 32.34 |
CC1OC2=C(C1O)C(Cl)=C(CN)N2 | CC1Oc2[nH]c(CN)c(Cl)c2C1O | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2c([nH]1)OCC2 | 202.641 | 48.7439 | 0.9411 | 3 | 3 | 24 | 71.27 |
CNC1=C(CNC1C#C)S(C)(=O)=O | C#CC1NCC(S(C)(=O)=O)=C1NC | false | CCC1CCC(C(C)(C)C)C1CC | C1=CCNC1 | 200.263 | 51.5532 | -0.933 | 4 | 2 | 25 | 58.2 |
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