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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=N)CC1=C(OC)C(N)=NS1 | CNC(=N)Cc1snc(N)c1OC | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 200.267 | 53.5688 | 0.47307 | 5 | 3 | 25 | 84.02 |
CN1CCCNC(=N)C2=C1C=CS2 | CN1CCCNC(=N)c2sccc21 | false | CC1CCCCC(C)C2CCCC12 | N=C1NCCCNc2ccsc21 | 195.291 | 57.0374 | 1.50297 | 3 | 2 | 26 | 39.12 |
CCNC(=O)NC(=O)S(=O)(=O)NC | CCNC(=O)NC(=O)S(=O)(=O)NC | true | CCCC(C)CC(C)C(C)(C)CC | 209.227 | 45.5839 | -1.0253 | 4 | 3 | 24 | 104.37 | |
CCC1NCS(=O)(=O)C1(CC)OC | CCC1NCS(=O)(=O)C1(CC)OC | true | CCC1CCC(C)(C)C1(CC)CC | O=S1(=O)CCNC1 | 207.295 | 51.0325 | 0.4932 | 4 | 1 | 30 | 55.4 |
CC1C2CC3=C(CN12)N(C)C=C3Cl | CC1C2Cc3c(Cl)cn(C)c3CN12 | false | CC1CC(C)C2CC3C(C)C3CC12 | c1cc2c([nH]1)CN1CC1C2 | 196.681 | 52.92 | 1.8073 | 2 | 0 | 26 | 7.94 |
CC1=CC2=C(NC1)C(=NO)N(O)S2 | CC1=Cc2sn(O)c(=NO)c2NC1 | false | CCC1C(C)CC2CC(C)CCC21 | N=c1[nH]sc2c1NCC=C2 | 199.235 | 48.9837 | 0.9056 | 6 | 3 | 22 | 69.78 |
CC1C2C3CC3C(N)C2NS1(=O)=O | CC1C2C3CC3C(N)C2NS1(=O)=O | true | CC1C2CC2C2C1CC(C)(C)C2C | O=S1(=O)CC2C(CC3CC32)N1 | 202.279 | 48.3679 | -0.7303 | 3 | 2 | 27 | 72.19 |
CC1(C#C)C2OC1C1OC2S1(=O)=O | C#CC1(C)C2OC1C1OC2S1(=O)=O | false | CCC1(C)C2CC1C1CC2C1(C)C | O=S1(=O)C2OC1C1CC2O1 | 200.215 | 43.1818 | -0.4959 | 4 | 0 | 21 | 52.6 |
COC=C1N(C)S(=O)(=O)NNC1=O | COC=C1C(=O)NNS(=O)(=O)N1C | false | CCCC1C(C)CCC(C)(C)C1C | C=C1NS(=O)(=O)NNC1=O | 207.211 | 43.0532 | -1.7148 | 4 | 2 | 22 | 87.74 |
OCC1=NC2(CS(=O)(=O)C2N1)C=O | O=CC12CS(=O)(=O)C1NC(CO)=N2 | false | CCC1CC2C(C)(C)CC2(CC)C1 | O=S1(=O)CC2N=CNC21 | 204.207 | 44.0263 | -2.3274 | 6 | 2 | 21 | 95.83 |
CC1=C(C=COC=C1)S(=O)(=O)NN | CC1=C(S(=O)(=O)NN)C=COC=C1 | false | CCC(C)(C)C1CCCCCC1C | C1=CC=COC=C1 | 202.235 | 48.3079 | 0.1111 | 4 | 2 | 23 | 81.42 |
O=CC1=C2CNC2=NC2=C1C=CS2 | O=Cc1c2c(nc3sccc13)NC2 | false | CCC1C2CCCC2CC2CCC21 | c1cc2cc3c(nc2s1)NC3 | 190.227 | 52.3342 | 2.0343 | 4 | 1 | 19 | 41.99 |
CC1CCC2C1NC(=S)NC2C#N | CC1CCC2C(C#N)NC(=S)NC12 | false | CCC1CC(C)CC2C(C)CCC12 | S=C1NCC2CCCC2N1 | 195.291 | 53.9464 | 0.77098 | 2 | 2 | 26 | 47.85 |
N=C1SC=C2N1SC1=C2C2CC2N1 | N=c1scc2c3c(sn12)NC1CC31 | false | CC1CCC2C1CC1CC3CC3C12 | N=c1scc2c3c(sn12)NC1CC31 | 209.299 | 53.7744 | 1.82317 | 5 | 2 | 20 | 40.29 |
CC(CC(=C)C#N)NC1=NSN=N1 | C=C(C#N)CC(C)Nc1nnsn1 | false | CCC(C)CC(C)CC1CCCC1 | c1nnsn1 | 195.251 | 50.1587 | 1.20338 | 6 | 1 | 22 | 74.49 |
O=C1NNC(=CC2=CSN=C2)C1=O | O=C1NNC(=Cc2cnsc2)C1=O | false | CC1CCC(CC2CCCC2)C1C | O=C1NNC(=Cc2cnsc2)C1=O | 195.203 | 46.3764 | -0.3125 | 5 | 2 | 18 | 71.09 |
NCC(N)CNC1=C(CN)C=CS1 | NCc1ccsc1NCC(N)CN | false | CCC(C)CCC1CCCC1CC | c1ccsc1 | 200.311 | 57.7299 | -0.0953 | 5 | 4 | 29 | 90.09 |
CC12COC1(C)S(=O)(=O)OC2CO | CC12COC1(C)S(=O)(=O)OC2CO | true | CCC1CC(C)(C)C2(C)CCC12C | O=S1(=O)OCC2COC21 | 208.235 | 43.3426 | -0.54 | 5 | 1 | 25 | 72.83 |
NN=CNCC1=C(N)SC=C1C=C | C=Cc1csc(N)c1CNC=NN | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 196.279 | 58.3415 | 0.9649 | 4 | 3 | 25 | 76.43 |
CC1=CC(COC=C)=C(CC#C)S1 | C#CCc1sc(C)cc1COC=C | false | CCCCC1CC(C)CC1CCC | c1ccsc1 | 192.283 | 56.579 | 2.89232 | 2 | 0 | 25 | 9.23 |
CC1=NC=C(Cl)C(C=C)=C1[N+]([O-])=O | C=Cc1c(Cl)cnc(C)c1[N+](=O)[O-] | false | CCC1C(C)CCC(C)C1C(C)C | c1ccncc1 | 198.609 | 50.7294 | 2.59462 | 3 | 0 | 20 | 56.03 |
CC1=NSC(C2CC2O)=C1C1CO1 | Cc1nsc(C2CC2O)c1C1CO1 | false | CC1CC1C1CCC(C)C1C1CC1 | c1nsc(C2CC2)c1C1CO1 | 197.259 | 48.9088 | 1.37102 | 4 | 1 | 24 | 45.65 |
NC1C2CC1(NC1=NSN=C21)C=C | C=CC12CC(c3nsnc3N1)C2N | false | CCC12CC3CCCC3C(C1)C2C | C1C2CC1c1nsnc1N2 | 194.263 | 51.7931 | 0.703 | 5 | 2 | 23 | 63.83 |
CCCC1=NN=C2NSN=C2C1=O | CCCc1nnc2[nH]snc-2c1=O | false | CCCC1CCC2CCCC2C1C | O=c1cnnc2[nH]snc1-2 | 196.235 | 48.9417 | 0.6787 | 5 | 1 | 21 | 71.53 |
CCC(N)C(OS(N)(=O)=O)=NOC | CCC(N)C(=NOC)OS(N)(=O)=O | false | CCCC(CC(C)(C)C)C(C)CC | 211.243 | 46.9026 | -1.0963 | 6 | 2 | 26 | 117 | |
COC12CS(=O)(=O)C(=C)CC1C2C | C=C1CC2C(C)C2(OC)CS1(=O)=O | false | CCC12CC(C)(C)C(C)CC1C2C | C=C1CC2CC2CS1(=O)=O | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
O=S1(=O)CCC2(OC12)C=CCC#C | C#CCC=CC12CCS(=O)(=O)C1O2 | false | CCCCCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2OC21 | 198.243 | 48.5978 | 0.4795 | 3 | 0 | 23 | 46.67 |
CC1C(OC2=C1SN=C2)=CC(N)=O | CC1C(=CC(N)=O)Oc2cnsc21 | false | CC(C)CC1CC2CCCC2C1C | C=C1Cc2sncc2O1 | 196.231 | 48.4344 | 1.0082 | 4 | 1 | 21 | 65.21 |
CN1N=CC23CC2S(=O)(=O)NCC13 | CN1N=CC23CC2S(=O)(=O)NCC13 | true | CC1CCC23CC2C(C)(C)CCC13 | O=S1(=O)NCC2NN=CC23CC31 | 201.251 | 47.8035 | -1.0221 | 4 | 1 | 24 | 61.77 |
CC(N)=CC1=NC2=CC(=O)SN2N1 | CC(N)=Cc1nc2cc(=O)sn2[nH]1 | false | CC(C)CC1CC2CC(C)CC2C1 | O=c1cc2nc[nH]n2s1 | 196.235 | 51.5281 | 0.4036 | 5 | 2 | 21 | 76.18 |
CC1OC1C1=C(Cl)C(=N)N(O1)N=C | C=Nn1oc(C2OC2C)c(Cl)c1=N | false | CCC1CC(C2CC2C)C(C)C1C | N=c1cc(C2CO2)o[nH]1 | 201.613 | 45.7977 | 1.13747 | 5 | 1 | 21 | 66.81 |
COC(CCC#N)OC1=CSC=N1 | COC(CCC#N)Oc1cscn1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 198.247 | 48.386 | 1.79818 | 5 | 0 | 23 | 55.14 |
CC(N(C)C)S(=O)(=O)N(C)NC=O | CC(N(C)C)S(=O)(=O)N(C)NC=O | true | CCCC(C)C(C)(C)C(C)C(C)C | 209.271 | 49.0315 | -1.1834 | 4 | 1 | 28 | 69.72 | |
CC1NN(C)S(=O)(=O)C(N)C2OC12 | CC1NN(C)S(=O)(=O)C(N)C2OC12 | true | CC1CC(C)C(C)(C)C(C)C2CC12 | O=S1(=O)CC2OC2CNN1 | 207.255 | 45.9169 | -1.7931 | 5 | 2 | 26 | 87.96 |
S=C1NNC2C3NC3CCC=C2N1 | S=C1NNC2C(=CCCC3NC32)N1 | false | CC1CCC2C(CCCC3CC32)C1 | S=C1NNC2C(=CCCC3NC32)N1 | 196.279 | 53.8218 | -0.6446 | 3 | 4 | 25 | 58.03 |
CNC1CN2C1CN1CC1S2(=O)=O | CNC1CN2C1CN1CC1S2(=O)=O | true | CCC1CC2C1CC1CC1C2(C)C | O=S1(=O)C2CN2CC2CCN21 | 203.267 | 47.6225 | -1.7563 | 4 | 1 | 26 | 52.42 |
N=C1NCC2NC11CCC2S1(=O)=O | N=C1NCC2NC13CCC2S3(=O)=O | false | CC1CCC2CC13CCC2C3(C)C | N=C1NCC2NC13CCC2S3(=O)=O | 201.251 | 47.3259 | -1.18783 | 4 | 3 | 24 | 82.05 |
CS(=O)(=O)N1CCCN1C1CCC1 | CS(=O)(=O)N1CCCN1C1CCC1 | true | CC(C)(C)C1CCCC1C1CCC1 | C1CC(N2CCCN2)C1 | 204.295 | 50.5118 | 0.4212 | 3 | 0 | 29 | 40.62 |
COC1=C(C)C(C)(C)NC(=S)NC1 | COC1=C(C)C(C)(C)NC(=S)NC1 | true | CCC1CCC(C)CC(C)(C)C1C | S=C1NCC=CCN1 | 200.307 | 57.5244 | 1.1631 | 2 | 2 | 29 | 33.29 |
COC1C(O)C(C)(C)NNS1(=O)=O | COC1C(O)C(C)(C)NNS1(=O)=O | true | CCC1C(C)C(C)(C)CCC1(C)C | O=S1(=O)CCCNN1 | 210.255 | 46.074 | -1.464 | 5 | 3 | 27 | 87.66 |
COC1CC=C(C1)C1=C(C)N=CS1 | COC1CC=C(c2scnc2C)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2cncs2)CCC1 | 195.287 | 54.859 | 2.64372 | 3 | 0 | 26 | 22.12 |
CN1CC2OC3=C(N=CS3)C1C2=O | CN1CC2Oc3scnc3C1C2=O | false | CC1CC2CC3CCCC3C1C2C | O=C1C2CNC1c1ncsc1O2 | 196.231 | 46.908 | 0.4597 | 5 | 0 | 21 | 42.43 |
CN=CNCC1CC2=C(C1)C=NS2 | CN=CNCC1Cc2cnsc2C1 | false | CCCCCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 195.291 | 55.4307 | 1.1056 | 3 | 1 | 26 | 37.28 |
CC1CC2=CC3=C(N=CS3)C2=NO1 | CC1CC2=Cc3scnc3C2=NO1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=C2CCON=C2c2ncsc21 | 192.243 | 51.792 | 2.053 | 4 | 0 | 21 | 34.48 |
NC1CNC(=O)C(N)C2=CSC=C12 | NC1CNC(=O)C(N)c2cscc21 | false | CC1CCC(C)C2CCCC2C1C | O=C1Cc2cscc2CCN1 | 197.263 | 51.1855 | -0.1225 | 4 | 3 | 24 | 81.14 |
NN=C1NCC23CS(=O)(=O)NC2C13 | NN=C1NCC23CS(=O)(=O)NC2C13 | true | CCC1CCC23CC(C)(C)CC2C13 | N=C1NCC23CS(=O)(=O)NC2C13 | 202.239 | 46.2586 | -2.2204 | 4 | 3 | 23 | 96.58 |
C=COC1(CC=O)CC2=NSN=C12 | C=COC1(CC=O)Cc2nsnc21 | false | CCCC1(CCC)CC2CCCC21 | C1Cc2nsnc21 | 196.231 | 47.254 | 1.0386 | 5 | 0 | 21 | 52.08 |
CC(C)(N)C1=NC(CCN)=C(O)S1 | CC(C)(N)c1nc(CCN)c(O)s1 | false | CCCC1CC(C(C)(C)C)CC1C | c1cscn1 | 201.295 | 53.7506 | 0.5437 | 5 | 3 | 28 | 85.16 |
ClC1=CC=C2NN3C=NN=C3C2=C1 | Clc1ccc2[nH]n3cnnc3c2c1 | false | CC1CCC2CC3CCCC3C2C1 | c1ccc2c(c1)[nH]n1cnnc21 | 192.609 | 49.8537 | 1.864 | 3 | 1 | 18 | 45.98 |
OC1CC(=O)C2=NSC(=O)N2C1=C | C=C1C(O)CC(=O)c2nsc(=O)n21 | false | CC1CC(C)C2CCC(C)C2C1C | C=C1CCC(=O)c2nsc(=O)n21 | 198.203 | 46.6583 | -0.2772 | 6 | 1 | 19 | 72.19 |
S=C1NC2C3CC4NCC(C23)C4N1 | S=C1NC2C3CC4C(N1)C4C2CN3 | false | CC1CC2C3CCC2C2C(C1)C2C3 | S=C1NC2C3CC4C(N1)C4C2CN3 | 195.291 | 53.3231 | -0.561 | 2 | 3 | 26 | 36.09 |
CN1CC(=N)N(C)N(C(C)=O)C1=S | CC(=O)N1C(=S)N(C)CC(=N)N1C | false | CC(C)C1C(C)C(C)CC(C)C1C | N=C1CNC(=S)NN1 | 200.267 | 53.2377 | -0.11073 | 3 | 1 | 25 | 50.64 |
CS(=O)(=O)N1CC1CN1CC1C#C | C#CC1CN1CC1CN1S(C)(=O)=O | false | CCC1CC1CC1CC1C(C)(C)C | C1NC1CN1CC1 | 200.263 | 49.5318 | -1.0524 | 3 | 0 | 25 | 40.16 |
O=S1(=O)C=CCC2OC(C3CN3)C12 | O=S1(=O)C=CCC2OC(C3CN3)C21 | false | CC1(C)CCCC2CC(C3CC3)C21 | O=S1(=O)C=CCC2OC(C3CN3)C21 | 201.247 | 46.9165 | -0.5736 | 4 | 1 | 24 | 65.31 |
O=S1(=O)CC2C(N=CN=C2N1)C#C | C#CC1N=CN=C2NS(=O)(=O)CC21 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CC2CN=CN=C2N1 | 197.219 | 48.9605 | -1.0222 | 4 | 1 | 20 | 70.89 |
OCC1CN1N=COC1=NC=CS1 | OCC1CN1N=COc1nccs1 | false | CCC1CC1CCCC1CCCC1 | C(=NN1CC1)Oc1nccs1 | 199.235 | 48.8138 | 0.1417 | 6 | 1 | 22 | 57.72 |
NCCC1=C(CCC=C)SN=C1N | C=CCCc1snc(N)c1CCN | false | CCCCC1CCC(C)C1CCC | c1cnsc1 | 197.307 | 57.8028 | 1.3451 | 4 | 2 | 28 | 64.93 |
CCON(C(=O)C(C)N)S(C)(=O)=O | CCON(C(=O)C(C)N)S(C)(=O)=O | true | CCCC(C(C)C(C)C)C(C)(C)C | 210.255 | 46.9652 | -0.9267 | 5 | 1 | 27 | 89.7 | |
CCOC(=N)N1CC(CC)S1(=O)=O | CCOC(=N)N1CC(CC)S1(=O)=O | true | CCCC(C)C1CC(CC)C1(C)C | O=S1(=O)CCN1 | 206.267 | 49.0575 | 0.38167 | 4 | 1 | 27 | 70.46 |
CC1(C#C)C2C=CC3=CSN=C3N12 | C#CC1(C)C2C=Cc3csnc3N21 | false | CCC1(C)C2CCC3CCCC3C21 | C1=CC2CN2c2nscc21 | 188.255 | 54.653 | 1.7504 | 3 | 0 | 21 | 15.9 |
NC1=C(NC(=S)NN=C)C(=O)C=C1 | C=NNC(=S)NC1=C(N)C=CC1=O | false | CCCC(C)CC1C(C)CCC1C | O=C1C=CC=C1 | 196.235 | 53.7788 | -0.6247 | 4 | 3 | 21 | 79.51 |
CC1CCOC=CS(=O)(=O)CC1=C | C=C1CS(=O)(=O)C=COCCC1C | false | CC1CCCCCC(C)(C)CC1C | C=C1CCCOC=CS(=O)(=O)C1 | 202.275 | 51.7998 | 1.485 | 3 | 0 | 27 | 43.37 |
CNC(=O)S(=O)(=O)C(C#N)=C(C)C | CNC(=O)S(=O)(=O)C(C#N)=C(C)C | true | CCC(C)C(C)(C)C(CC)C(C)C | 202.235 | 47.3625 | 0.55808 | 4 | 1 | 23 | 87.03 | |
CC#CC(C#N)(C(C)=O)S(N)(=O)=O | CC#CC(C#N)(C(C)=O)S(N)(=O)=O | true | CCCC(CC)(C(C)C)C(C)(C)C | 200.219 | 45.5822 | -0.85042 | 4 | 1 | 21 | 101.02 | |
CCC1OC(CCS(N)(=O)=O)C1N | CCC1OC(CCS(N)(=O)=O)C1N | true | CCC1CC(CCC(C)(C)C)C1C | C1COC1 | 208.283 | 49.5186 | -0.8303 | 4 | 2 | 29 | 95.41 |
CC(C)CC(=O)NC1=C(C)SC=N1 | Cc1scnc1NC(=O)CC(C)C | false | CC(C)CC(C)CC1CCCC1C | c1cscn1 | 198.291 | 54.9357 | 2.43612 | 3 | 1 | 27 | 41.99 |
CC(C)C1=CC(C)C(=O)NC(=S)N1 | CC(C)C1=CC(C)C(=O)NC(=S)N1 | true | CC1CC(C)C(C)CC(C(C)C)C1 | O=C1CC=CNC(=S)N1 | 198.291 | 55.9614 | 1.1667 | 2 | 2 | 27 | 41.13 |
ClC1=C2OCC2=C(OC1=O)C1CN1 | O=c1oc(C2CN2)c2c(c1Cl)OC2 | false | CC1CC(C2CC2)C2CCC2C1C | O=c1cc2c(c(C3CN3)o1)CO2 | 199.593 | 45.0637 | 0.8299 | 4 | 1 | 19 | 61.38 |
CC(NS(=O)(=O)N(O)C=C)C1CO1 | C=CN(O)S(=O)(=O)NC(C)C1CO1 | false | CCC(C)C(C)(C)CC(C)C1CC1 | C1CO1 | 208.239 | 45.08 | -0.5572 | 4 | 2 | 25 | 82.17 |
CC1N(C)C2=C(CS1(=O)=O)NN=N2 | CC1N(C)c2nn[nH]c2CS1(=O)=O | false | CC1C2CCCC2CC(C)(C)C1C | O=S1(=O)CNc2nn[nH]c2C1 | 202.239 | 46.8715 | -0.4847 | 5 | 1 | 23 | 78.95 |
O=COC1=CSC(=C1)C1=COC=N1 | O=COc1csc(-c2cocn2)c1 | false | CCCC1CCC(C2CCCC2)C1 | c1csc(-c2cocn2)c1 | 195.199 | 46.508 | 1.9383 | 5 | 0 | 18 | 52.33 |
CCC1CC(=O)NS(=O)(=O)C1C=C | C=CC1C(CC)CC(=O)NS1(=O)=O | false | CCC1CC(C)CC(C)(C)C1CC | O=C1CCCS(=O)(=O)N1 | 203.263 | 49.4455 | 0.4169 | 3 | 1 | 26 | 63.24 |
CN=C1C=CN2SC(C)=C(C=O)N12 | CN=c1ccn2sc(C)c(C=O)n12 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1ccn2sccn12 | 195.247 | 50.3345 | 0.75172 | 5 | 0 | 22 | 38.25 |
CCOC1CNN(C)S(=O)(=O)C1N | CCOC1CNN(C)S(=O)(=O)C1N | true | CCCC1CCC(C)C(C)(C)C1C | O=S1(=O)CCCNN1 | 209.271 | 48.0749 | -1.5439 | 5 | 2 | 28 | 84.66 |
CCC1=C(NC(N)=C1Cl)S(N)(=O)=O | CCc1c(S(N)(=O)=O)[nH]c(N)c1Cl | false | CCC1C(C)C(C)CC1C(C)(C)C | c1cc[nH]c1 | 223.685 | 50.9663 | 0.4601 | 3 | 3 | 23 | 101.97 |
CCC(OC=NOC)C1=NSN=C1 | CCC(OC=NOC)c1cnsn1 | false | CCCCCC(CC)C1CCCC1 | c1cnsn1 | 201.251 | 49.527 | 1.5955 | 6 | 0 | 24 | 56.6 |
O=S1(=O)CCC2CNCC2=CCN1 | O=S1(=O)CCC2CNCC2=CCN1 | true | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)CCC2CNCC2=CCN1 | 202.279 | 50.8492 | -0.5447 | 3 | 2 | 27 | 58.2 |
O=S1(=O)NC2CC(CNC12)C1CO1 | O=S1(=O)NC2CC(C3CO3)CNC21 | false | CC1(C)CC2CC(C3CC3)CCC21 | O=S1(=O)NC2CC(C3CO3)CNC21 | 204.251 | 45.4812 | -1.3776 | 4 | 2 | 25 | 70.73 |
CC1(COC1)N=C1CCNC(=S)N1 | CC1(N=C2CCNC(=S)N2)COC1 | false | CC1CCCC(CC2(C)CCC2)C1 | S=C1NCCC(=NC2COC2)N1 | 199.279 | 55.0124 | 0.0416 | 3 | 2 | 26 | 45.65 |
CC1=CSC2=C1NC1C=CCC1N2 | Cc1csc2c1NC1C=CCC1N2 | false | CC1CCC2CC3CCCC3CC12 | C1=CC2Nc3ccsc3NC2C1 | 192.287 | 57.6344 | 2.59102 | 3 | 2 | 25 | 24.06 |
CC(NC(=O)CO)C1=CSC(C)=N1 | Cc1nc(C(C)NC(=O)CO)cs1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cscn1 | 200.263 | 50.4945 | 0.62102 | 4 | 2 | 25 | 62.22 |
CC1=NCCC(C#C)N1S(C)(=O)=O | C#CC1CCN=C(C)N1S(C)(=O)=O | false | CCC1CCCC(C)C1C(C)(C)C | C1=NCCCN1 | 200.263 | 51.8968 | 0.0719 | 3 | 0 | 25 | 49.74 |
CN1C(C2CC2O)C(NC1=S)C#N | CN1C(=S)NC(C#N)C1C1CC1O | false | CCC1CC(C)C(C)C1C1CC1C | S=C1NCC(C2CC2)N1 | 197.263 | 50.7995 | -0.55212 | 3 | 2 | 24 | 59.29 |
CC1(CC2NCCNS2(=O)=O)CN1 | CC1(CC2NCCNS2(=O)=O)CN1 | true | CC1(CC2CCCCC2(C)C)CC1 | O=S1(=O)NCCNC1CC1CN1 | 205.283 | 49.7379 | -1.4129 | 4 | 3 | 28 | 80.14 |
CC1(C2CC(N2)C2CN12)S(O)(=O)=O | CC1(S(=O)(=O)O)C2CC(N2)C2CN21 | false | CC(C)(C)C1(C)C2CC(C2)C2CC21 | C1C2CN3CC3C1N2 | 204.251 | 45.7763 | -0.9813 | 4 | 2 | 25 | 69.41 |
CCC1=CC(CO)COS(=O)(=O)C1 | CCC1=CC(CO)COS(=O)(=O)C1 | true | CCC1CCC(C)(C)CC(CC)C1 | O=S1(=O)CC=CCCO1 | 206.263 | 48.6886 | 0.2913 | 4 | 1 | 27 | 63.6 |
CCS(=O)(=O)C1(C)CC(C)C1OC | CCS(=O)(=O)C1(C)CC(C)C1OC | true | CCC1C(C)CC1(C)C(C)(C)CC | C1CCC1 | 206.307 | 52.4438 | 1.2346 | 3 | 0 | 31 | 43.37 |
NCC1=C(N)OC=C1C1=CSC=C1 | NCc1c(-c2ccsc2)coc1N | false | CCC1C(C)CCC1C1CCCC1 | c1cc(-c2ccsc2)co1 | 194.259 | 54.3248 | 2.049 | 4 | 2 | 23 | 65.18 |
NC1C2=C(NC(C=C)C1=C)N=CS2 | C=CC1Nc2ncsc2C(N)C1=C | false | CCC1CC2CCCC2C(C)C1C | C=C1CNc2ncsc2C1 | 193.275 | 55.7901 | 1.6792 | 4 | 2 | 24 | 50.94 |
CC1CC(C)(O)C2=C1SC(CN)=C2 | CC1CC(C)(O)c2cc(CN)sc21 | false | CCC1CC2C(C)CC(C)(C)C2C1 | c1cc2c(s1)CCC2 | 197.303 | 54.8132 | 1.9215 | 3 | 2 | 28 | 46.25 |
CC1C(C)C1CC1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1CC1C(C)C1C | false | CC1CC(C)C(CC2C(C)C2C)C1 | O=c1[nH]c(CC2CC2)cs1 | 197.303 | 55.1987 | 2.18932 | 2 | 1 | 28 | 32.86 |
CC(=C)CNNC(=S)NCC1CO1 | C=C(C)CNNC(=S)NCC1CO1 | false | CC(C)CCCC(C)CCC1CC1 | C1CO1 | 201.295 | 56.2931 | -0.07 | 3 | 3 | 28 | 48.62 |
CC(=NC(N)=N)N(C=C)S(C)(=O)=O | C=CN(C(C)=NC(=N)N)S(C)(=O)=O | false | CCC(C(C)CC(C)C)C(C)(C)C | 204.255 | 51.9029 | -0.29663 | 3 | 2 | 25 | 99.61 | |
CCCOC1C2OS(=O)(=O)C1C2=O | CCCOC1C2OS(=O)(=O)C1C2=O | true | CCCCC1C2CC(C)(C)C1C2C | O=C1C2CC1S(=O)(=O)O2 | 206.219 | 42.6188 | -0.5385 | 5 | 0 | 23 | 69.67 |
C=COC1=CC2(NC2S1(=O)=O)C=O | C=COC1=CC2(C=O)NC2S1(=O)=O | false | CCCC1CC2(CC)CC2C1(C)C | O=S1(=O)C=CC2NC21 | 201.203 | 44.0035 | -0.7167 | 5 | 1 | 20 | 82.38 |
CCC1CC1C1=NSC(CO)=C1Cl | CCC1CC1c1nsc(CO)c1Cl | false | CCC1CCC(C2CC2CC)C1C | c1cc(C2CC2)ns1 | 217.721 | 54.1858 | 2.8023 | 3 | 1 | 25 | 33.12 |
CC(C)OCC1=NC2=NN=CN2S1 | CC(C)OCc1nc2nncn2s1 | false | CC(C)CCC1CC2CCCC2C1 | c1nc2nncn2s1 | 198.251 | 48.584 | 1.1108 | 6 | 0 | 23 | 52.31 |
O=S1(=O)NCC23C(CNC12)C3C#N | N#CC1C2CNC3C12CNS3(=O)=O | false | CCC1C2CCC3C(C)(C)CCC123 | O=S1(=O)NCC23CC2CNC31 | 199.235 | 43.7392 | -1.39532 | 4 | 2 | 22 | 81.99 |
OC1C2C3N2CC1N1C(=O)SC=C31 | O=c1scc2n1C1CN3C2C3C1O | false | CC1CCC2C1C1CC3C(C1C)C23 | O=c1scc2n1C1CC3C2N3C1 | 196.231 | 46.8578 | -0.4357 | 5 | 1 | 21 | 45.24 |
CC(C)(C)C(O)C1=C(SC=N1)C#N | CC(C)(C)C(O)c1ncsc1C#N | false | CCC1CCCC1C(C)C(C)(C)C | c1cscn1 | 196.275 | 51.2438 | 2.09428 | 4 | 1 | 25 | 56.91 |
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