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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1ONS(=O)(=O)C2CCOC12 | NCC1ONS(=O)(=O)C2CCOC12 | true | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)NOCC2OCCC21 | 208.239 | 44.1279 | -1.6642 | 5 | 2 | 25 | 90.65 |
CC(OC1=CNC(S1)=NN)=CC#C | C#CC=C(C)Oc1c[nH]c(=NN)s1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1[nH]ccs1 | 195.247 | 51.6381 | 0.7664 | 4 | 2 | 22 | 63.4 |
C=C1CNCC2=CC(=NS2)C#CC1 | C=C1CC#Cc2cc(sn2)CNC1 | false | CC1CCCC2CCC(CCC1)C2 | C=C1CC#Cc2cc(sn2)CNC1 | 190.271 | 54.4557 | 1.5441 | 3 | 1 | 23 | 24.92 |
O=S1(=O)C=CCN2C=NNC3CC123 | O=S1(=O)C=CCN2C=NNC3CC321 | false | CC1(C)CCCC2CCCC3CC231 | O=S1(=O)C=CCN2C=NNC3CC321 | 199.235 | 47.5295 | -0.7544 | 5 | 1 | 22 | 61.77 |
CC1C2CC1(C)C1=C2N=CS1(=O)=O | CC1C2CC1(C)C1=C2N=CS1(=O)=O | true | CC1C2CC1(C)C1C2CCC1(C)C | O=S1(=O)C=NC2=C1C1CC2C1 | 197.259 | 49.8158 | 1.3306 | 3 | 0 | 24 | 46.5 |
OCC12CCNC1C1=NSN=C1N2 | OCC12CCNC1c1nsnc1N2 | false | CCC12CCCC1C1CCCC1C2 | C1CC2Nc3nsnc3C2N1 | 198.251 | 48.7092 | -0.2709 | 6 | 3 | 23 | 70.07 |
CC(N)CCNC1=C(C=C)N=CS1 | C=Cc1ncsc1NCCC(C)N | false | CCC1CCCC1CCCC(C)C | c1cscn1 | 197.307 | 58.9611 | 1.9353 | 4 | 2 | 28 | 50.94 |
CCN=CC1=C(NOC)C(C)=CS1 | CCN=Cc1scc(C)c1NOC | false | CCCCC1CCC(C)C1CCC | c1ccsc1 | 198.291 | 57.8227 | 2.46862 | 4 | 1 | 27 | 33.62 |
CC=C(C)C1NS(=O)(=O)C(C)C1C | CC=C(C)C1NS(=O)(=O)C(C)C1C | true | CCC(C)C1CC(C)(C)C(C)C1C | O=S1(=O)CCCN1 | 203.307 | 53.9005 | 1.2788 | 2 | 1 | 30 | 46.17 |
CC1=C2NCC2=CN1C1=CN=CS1 | Cc1c2c(cn1-c1cncs1)CN2 | false | CC1C2CCC2CC1C1CCCC1 | c1ncc(-n2cc3c(c2)NC3)s1 | 191.259 | 53.5047 | 2.16772 | 4 | 1 | 22 | 29.85 |
CC1C(O)C2=C(NC1=N)SC=C2Cl | CC1C(=N)Nc2scc(Cl)c2C1O | false | CC1CC2CCC(C)C2C(C)C1C | N=C1CCc2ccsc2N1 | 216.693 | 54.8022 | 2.47377 | 3 | 3 | 22 | 56.11 |
NC(=S)NOC1CCC=CC(=C)C1 | C=C1C=CCCC(ONC(N)=S)C1 | false | CC(C)CCC1CCCCC(C)C1 | C=C1C=CCCCC1 | 198.291 | 56.9251 | 1.4161 | 2 | 2 | 27 | 47.28 |
OC12CC(=C)CC(NS1(=O)=O)C=C2 | C=C1CC2C=CC(O)(C1)S(=O)(=O)N2 | false | CC1CC2CCC(C)(C1)C(C)(C)C2 | C=C1CC2C=CC(C1)S(=O)(=O)N2 | 201.247 | 48.3073 | -0.1172 | 3 | 2 | 24 | 66.4 |
O=CN1C2CNC(C12)S(=O)(=O)C=O | O=CN1C2CNC(S(=O)(=O)C=O)C21 | false | CCC1C2CCC(C(C)(C)CC)C12 | C1NCC2NC12 | 204.207 | 42.94 | -2.2701 | 5 | 1 | 21 | 83.32 |
CC1=NN(C(=C)CC=C1)S(C)(=O)=O | C=C1CC=CC(C)=NN1S(C)(=O)=O | false | CC1CCCC(C)C(C(C)(C)C)C1 | C=C1CC=CC=NN1 | 200.263 | 52.6888 | 1.0975 | 3 | 0 | 25 | 49.74 |
NS(=O)(=O)C1COC2=CCNC2C1 | NS(=O)(=O)C1COC2=CCNC2C1 | true | CC(C)(C)C1CCC2CCCC2C1 | C1=C2OCCCC2NC1 | 204.251 | 47.3379 | -1.0805 | 4 | 2 | 25 | 81.42 |
C1CC(C1)C1C=CN2C=CSC2=N1 | C1=CN2C=CC(C3CCC3)N=C2S1 | false | C1CC(C2CCC3CCCC3C2)C1 | C1=CN2C=CC(C3CCC3)N=C2S1 | 192.287 | 56.274 | 2.5584 | 3 | 0 | 25 | 15.6 |
CCCC12CS(=O)(=O)NN1C2C=C | C=CC1N2NS(=O)(=O)CC12CCC | false | CCCC12CC(C)(C)CC1C2CC | O=S1(=O)CC2CN2N1 | 202.279 | 50.3855 | 0.2435 | 3 | 1 | 27 | 49.18 |
C1NC2CC=CC1CC1=C2N=CS1 | C1=CC2CNC(C1)c1ncsc1C2 | false | C1CC2CCC(C1)C1CCCC1C2 | C1=CC2CNC(C1)c1ncsc1C2 | 192.287 | 53.8087 | 1.906 | 3 | 1 | 25 | 24.92 |
CC=NNCC1(CNC(=S)N1)C=C | C=CC1(CNN=CC)CNC(=S)N1 | false | CCCCCC1(CC)CCC(C)C1 | S=C1NCCN1 | 198.295 | 58.8331 | -0.0158 | 3 | 3 | 27 | 48.45 |
CC(CC#N)C1=C(CO)C(N)=NS1 | CC(CC#N)c1snc(N)c1CO | false | CCCC(C)C1CCC(C)C1CC | c1cnsc1 | 197.263 | 51.0942 | 1.23478 | 5 | 2 | 24 | 82.93 |
NCCC=CCC1=CSC(C=C)=N1 | C=Cc1nc(CC=CCCN)cs1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 194.303 | 58.7204 | 2.2336 | 3 | 1 | 27 | 38.91 |
COC1=NC2=C(CC(=NN)C2O)S1 | COc1nc2c(s1)CC(=NN)C2O | false | CCC1CC2CC(CC)C(C)C2C1 | N=C1Cc2ncsc2C1 | 199.235 | 48.9522 | 0.0559 | 6 | 2 | 22 | 80.73 |
OS(=O)(=O)C1=CCC23CC2NN=C13 | O=S(=O)(O)C1=CCC23CC2NN=C13 | false | CC(C)(C)C1CCC23CC2CCC13 | C1=CC2=NNC3CC23C1 | 200.219 | 45.6573 | -0.1203 | 4 | 2 | 21 | 78.76 |
CC1=C(Cl)C=NN2C(=N)N(O)C=C12 | Cc1c(Cl)cnn2c(=N)n(O)cc12 | false | CC1CC2C(C)C(C)CCC2C1C | N=c1[nH]cc2cccnn12 | 198.613 | 45.9682 | 0.81439 | 5 | 2 | 20 | 66.31 |
CC(CC(N)=CC#N)C1=NSC=C1 | CC(CC(N)=CC#N)c1ccsn1 | false | CCCC(C)CC(C)C1CCCC1 | c1cnsc1 | 193.275 | 53.0294 | 2.00288 | 4 | 1 | 24 | 62.7 |
COC1=C(N=NS1)C1=NC(C)CN1 | COc1snnc1C1=NC(C)CN1 | false | CCC1CCCC1C1CCC(C)C1 | c1snnc1C1=NCCN1 | 198.251 | 50.4627 | 0.285 | 6 | 1 | 23 | 59.4 |
CC1CC(C)(CO)C2=C1OC=C2Cl | CC1CC(C)(CO)c2c(Cl)coc21 | false | CCC1(C)CC(C)C2CCC(C)C21 | c1cc2c(o1)CCC2 | 200.665 | 51.1878 | 2.6902 | 2 | 1 | 26 | 33.37 |
C=CC(C=O)(C#C)S(=O)(=O)C1CN1 | C#CC(C=C)(C=O)S(=O)(=O)C1CN1 | false | CCC(CC)(CC)C(C)(C)C1CC1 | C1CN1 | 199.231 | 48.5355 | -0.9126 | 4 | 1 | 22 | 73.15 |
CCCNN1C(=O)SC(N)=C1NC | CCCNn1c(NC)c(N)sc1=O | false | CCCCC1C(C)CC(C)C1CC | O=c1[nH]ccs1 | 202.283 | 57.0568 | 0.4872 | 6 | 3 | 27 | 72.08 |
CC1(C)C2=C(NS1(=O)=O)C=NN2O | CC1(C)c2c(cnn2O)NS1(=O)=O | false | CC1CCC2CC(C)(C)C(C)(C)C12 | O=S1(=O)Cc2[nH]ncc2N1 | 203.223 | 44.98 | 0.1108 | 5 | 2 | 22 | 84.22 |
CCC1OC1(C#C)S(=O)(=O)ON=C | C#CC1(S(=O)(=O)ON=C)OC1CC | false | CCCC(C)(C)C1(CC)CC1CC | C1CO1 | 203.219 | 46.2818 | 0.0867 | 5 | 0 | 22 | 68.26 |
OCCC1=CSC=C1C1CC1C=O | O=CC1CC1c1cscc1CCO | false | CCCC1CCCC1C1CC1CC | c1cc(C2CC2)cs1 | 196.271 | 52.0208 | 1.5853 | 3 | 1 | 25 | 37.3 |
CCC1=CC(C)C=C1S(=O)(=O)C=O | CCC1=CC(C)C=C1S(=O)(=O)C=O | true | CCC1CC(C)CC1C(C)(C)CC | C1=CCC=C1 | 200.259 | 51.2913 | 1.4614 | 3 | 0 | 25 | 51.21 |
CCOCCC=CC1=C(Cl)C=NO1 | CCOCCC=Cc1oncc1Cl | false | CCCCCCCC1CCCC1C | c1cnoc1 | 201.653 | 51.657 | 2.7678 | 3 | 0 | 25 | 35.26 |
O=S1(=O)OC2=COCC22C=CC=C12 | O=S1(=O)OC2=COCC23C=CC=C31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)OC2=COCC23C=CC=C31 | 198.199 | 43.6958 | 0.6581 | 4 | 0 | 19 | 52.6 |
CNC1=CN2OCCCCN=C2S1 | CNC1=CN2OCCCCN=C2S1 | true | CCC1CC2CCCCCCC2C1 | C1=CN2OCCCCN=C2S1 | 199.279 | 54.0607 | 1.1349 | 5 | 1 | 26 | 36.86 |
CC12CCC1S(=O)(=O)C1CC2CO1 | CC12CCC1S(=O)(=O)C1CC2CO1 | true | CC1(C)C2CCC(C2)C2(C)CCC12 | O=S1(=O)C2CC(CO2)C2CCC21 | 202.275 | 47.8958 | 0.9461 | 3 | 0 | 27 | 43.37 |
N#CC1(NCC2NC12)C1=CSC=N1 | N#CC1(c2cscn2)NCC2NC21 | false | CCC1(C2CCCC2)CCC2CC21 | c1nc(C2NCC3NC32)cs1 | 192.247 | 48.1194 | -0.19442 | 5 | 2 | 21 | 70.65 |
CC1=CSC(=O)N1C1=NOC=C1Cl | Cc1csc(=O)n1-c1nocc1Cl | false | CC1CCCC1C1C(C)CCC1C | O=c1sccn1-c1ccon1 | 216.649 | 49.724 | 1.84882 | 5 | 0 | 18 | 48.03 |
CC1=NOCC2=C1S(=O)(=O)C1OC21 | CC1=NOCC2=C1S(=O)(=O)C1OC21 | true | CC1CCCC2C3CC3C(C)(C)C12 | O=S1(=O)C2=C(CON=C2)C2OC21 | 201.203 | 43.6678 | -0.2001 | 5 | 0 | 20 | 68.26 |
CC1=C2N=C(CC=NO)N=C2SN1 | Cc1[nH]sc2nc(CC=NO)nc1-2 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2c[nH]sc-2n1 | 196.235 | 49.6012 | 1.28192 | 5 | 2 | 21 | 74.16 |
NC(=S)N1N2CC2C2(N)C=CC=C12 | NC(=S)N1C2=CC=CC2(N)C2CN21 | false | CC(C)C1C2CC2C2(C)CCCC12 | C1=CC2C(=C1)NN1CC21 | 194.263 | 53.2598 | -0.704 | 3 | 2 | 23 | 58.29 |
C=C(CC#N)S(=O)(=O)CC=CC#C | C#CC=CCS(=O)(=O)C(=C)CC#N | false | CCCCCC(C)(C)C(C)CCC | 195.243 | 51.1298 | 1.01798 | 3 | 0 | 22 | 57.93 |
|
CC1C2CC1(CN)C1=C(O2)C=NS1 | CC1C2CC1(CN)c1sncc1O2 | false | CCC12CC(CC3CCCC31)C2C | c1nsc2c1OC1CC2C1 | 196.275 | 51.0434 | 1.1404 | 4 | 1 | 25 | 48.14 |
CC1(C)CC2=C(O)SC(=NN=C)N12 | C=NN=c1sc(O)c2n1C(C)(C)C2 | false | CCCC1CC(C)C2CC(C)(C)C12 | N=c1scc2n1CC2 | 197.263 | 52.1118 | 1.0627 | 5 | 1 | 24 | 49.88 |
CC(=N)NC1=CCC2C1OS2(=O)=O | CC(=N)NC1=CCC2C1OS2(=O)=O | true | CC(C)CC1CCC2C1CC2(C)C | O=S1(=O)OC2C=CCC21 | 202.235 | 46.8172 | -0.04203 | 4 | 2 | 23 | 79.25 |
CC(C1CCC1C)N1SC=NC1=O | CC1CCC1C(C)n1scnc1=O | false | CC1CCCC1C(C)C1CCC1C | O=c1ncsn1CC1CCC1 | 198.291 | 52.973 | 1.9119 | 4 | 0 | 27 | 34.89 |
ON=C(OC1=C(C=CS1)C#C)C=O | C#Cc1ccsc1OC(C=O)=NO | false | CCC(CC)CC1CCCC1CC | c1ccsc1 | 195.199 | 48.1675 | 1.0948 | 5 | 1 | 18 | 58.89 |
CN1C2=C(NO)C=NC2=CS1(=O)=O | CN1C2=C(NO)C=NC2=CS1(=O)=O | true | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)C=C2N=CC=C2N1 | 201.207 | 45.206 | -0.6222 | 5 | 2 | 20 | 82 |
CNC1(CC(O)C1)C1=CC(Cl)=CN1 | CNC1(c2cc(Cl)c[nH]2)CC(O)C1 | false | CCC1(C2CCC(C)C2)CC(C)C1 | c1c[nH]c(C2CCC2)c1 | 200.669 | 51.7812 | 1.2375 | 2 | 3 | 26 | 48.05 |
CC(C)(C)OC=NN1CCS1(=O)=O | CC(C)(C)OC=NN1CCS1(=O)=O | true | CC(C)(C)CCCC1CCC1(C)C | O=S1(=O)CCN1 | 206.267 | 49.8228 | 0.3902 | 4 | 0 | 27 | 58.97 |
C=C1CCCNCC2NC2S1(=O)=O | C=C1CCCNCC2NC2S1(=O)=O | true | CC1CCCCCC2CC2C1(C)C | C=C1CCCNCC2NC2S1(=O)=O | 202.279 | 50.8752 | -0.4038 | 4 | 2 | 27 | 68.11 |
OC1CC(=CS(O)(=O)=O)C=C1C#N | N#CC1=CC(=CS(=O)(=O)O)CC1O | false | CCC1CC(CC(C)(C)C)CC1C | C=C1C=CCC1 | 201.203 | 43.9514 | -0.02732 | 4 | 2 | 20 | 98.39 |
CC(=O)C1=C(OCC1)C1=CC=CS1 | CC(=O)C1=C(c2cccs2)OCC1 | false | CC(C)C1CCCC1C1CCCC1 | C1=C(c2cccs2)OCC1 | 194.255 | 52.489 | 2.4685 | 3 | 0 | 23 | 26.3 |
NCS(=O)(=O)OCC#CCC=NO | NCS(=O)(=O)OCC#CCC=NO | true | CCCCCCCCC(C)(C)CC | 206.223 | 46.5977 | -0.8975 | 6 | 2 | 23 | 101.98 |
|
OS(=O)(=O)CC12CC(CC1)(N2)C#C | C#CC12CCC(CS(=O)(=O)O)(C1)N2 | false | CCC12CCC(CC(C)(C)C)(C1)C2 | C1CC2CC1N2 | 201.247 | 47.6973 | -0.2279 | 3 | 2 | 24 | 66.4 |
O=S1(=O)OCC23NC2C2COC2C13 | O=S1(=O)OCC23NC2C2COC2C31 | false | CC1(C)CCC23CC2C2CCC2C13 | O=S1(=O)OCC23NC2C2COC2C31 | 203.219 | 41.5445 | -1.5458 | 5 | 1 | 22 | 74.54 |
CC1CC(N1)C1=CC(=N)N(S1)N=C | C=Nn1sc(C2CC(C)N2)cc1=N | false | CCC1CC(C2CC(C)C2)CC1C | N=c1cc(C2CCN2)s[nH]1 | 196.279 | 53.0664 | 0.91567 | 5 | 2 | 25 | 53.17 |
CC1(NC2=C(C1=O)C(N)=CS2)C=O | CC1(C=O)Nc2scc(N)c2C1=O | false | CCC1(C)CC2CCC(C)C2C1C | O=C1CNc2sccc21 | 196.231 | 51.1536 | 0.8961 | 5 | 2 | 21 | 72.19 |
OC1=C2CNCCCNN1C=C2Cl | Oc1c2c(Cl)cn1NCCCNC2 | false | CC1CC2CCCCCCC1C2C | c1cn2cc1CNCCCN2 | 201.657 | 51.6582 | 0.8839 | 4 | 3 | 25 | 49.22 |
NCC#CCCC1CC2=CSC=C12 | NCC#CCCC1Cc2cscc21 | false | CCCCCCC1CC2CCCC12 | c1scc2c1CC2 | 191.299 | 56.8284 | 2.1301 | 2 | 1 | 26 | 26.02 |
COC(=C(CN)NO)C1=CSC=C1 | COC(=C(CN)NO)c1ccsc1 | false | CCC(CC)C(CC)C1CCCC1 | c1ccsc1 | 200.263 | 52.2246 | 1.0006 | 5 | 3 | 25 | 67.51 |
CCC1N=CNNS(=O)(=O)C11CC1 | CCC1N=CNNS(=O)(=O)C12CC2 | false | CCC1CCCCC(C)(C)C12CC2 | O=S1(=O)NNC=NCC12CC2 | 203.267 | 49.7272 | -0.2365 | 4 | 2 | 26 | 70.56 |
NC1=C2NCC(O)C3CN3C2=CS1 | Nc1scc2c1NCC(O)C1CN21 | false | CC1CCC2C1CCC(C)C1CC12 | c1scc2c1NCCC1CN21 | 197.263 | 54.3619 | 0.3053 | 5 | 3 | 24 | 61.29 |
CC1C#CC2CC2CNC(=S)N1C | CC1C#CC2CC2CNC(=S)N1C | true | CC1CCC2CC2CCC(C)C1C | S=C1NCC#CC2CC2CN1 | 194.303 | 57.1987 | 0.8343 | 1 | 1 | 27 | 15.27 |
NC1CNC2=C1SC=C2OC(N)=O | NC(=O)Oc1csc2c1NCC2N | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2c(s1)CCN2 | 199.235 | 49.9485 | 0.6309 | 5 | 3 | 22 | 90.37 |
O=CN1OS(=O)(=O)NCCC1C#C | C#CC1CCNS(=O)(=O)ON1C=O | false | CCC1CCCC(C)(C)CC1CC | O=S1(=O)NCCCNO1 | 204.207 | 43.1485 | -1.3837 | 4 | 1 | 21 | 75.71 |
COS(=O)(=O)C1=CC2C(C)N2CC1 | COS(=O)(=O)C1=CC2C(C)N2CC1 | true | CCC(C)(C)C1CCC2C(C)C2C1 | C1=CC2CN2CC1 | 203.263 | 48.5848 | 0.3229 | 4 | 0 | 26 | 46.38 |
COC(=CCC=C)N(O)C(=S)NO | C=CCC=C(OC)N(O)C(=S)NO | false | CCCCC(CC)C(C)C(C)CC | 204.251 | 51.0517 | 1.0052 | 4 | 3 | 25 | 64.96 |
|
CC(=C)C1N(O)S(=O)(=O)CC1=NO | C=C(C)C1C(=NO)CS(=O)(=O)N1O | false | CCC1CC(C)(C)C(C)C1C(C)C | N=C1CNS(=O)(=O)C1 | 206.223 | 45.2358 | -0.2041 | 5 | 2 | 23 | 90.2 |
CC(C)(O)CN=C(NO)S(N)(=O)=O | CC(C)(O)CN=C(NO)S(N)(=O)=O | true | CCC(CCC(C)(C)C)C(C)(C)C | 211.243 | 46.6292 | -1.6194 | 5 | 4 | 26 | 125.01 |
|
C=CC1=CSC=C1C1=CC(=O)NS1 | C=Cc1cscc1-c1cc(=O)[nH]s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1cc(-c2ccsc2)s[nH]1 | 209.295 | 58.3437 | 2.8079 | 3 | 1 | 20 | 32.86 |
CNC(N=CN)=C(C=C)S(N)(=O)=O | C=CC(=C(N=CN)NC)S(N)(=O)=O | false | CCCC(CC)C(CC)C(C)(C)C | 204.255 | 52.0693 | -1.1636 | 4 | 3 | 25 | 110.57 |
|
O=S1(=O)C2CC2C2N1NC=C2C#N | N#CC1=CNN2C1C1CC1S2(=O)=O | false | CCC1CCC2C1C1CC1C2(C)C | O=S1(=O)C2CC2C2C=CNN21 | 197.219 | 43.2735 | -0.68542 | 4 | 1 | 20 | 73.2 |
CCC(C(C)=C)C1=CC(Cl)=C(O)S1 | C=C(C)C(CC)c1cc(Cl)c(O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | c1ccsc1 | 216.733 | 58.8398 | 4.1768 | 2 | 1 | 26 | 20.23 |
OC12CC(C1)OC(=C2)C1=CN=NS1 | OC12C=C(c3cnns3)OC(C1)C2 | false | CC12CC(CC(C3CCCC3)C1)C2 | C1=C(c2cnns2)OC2CC1C2 | 196.231 | 46.9428 | 0.8027 | 5 | 1 | 21 | 55.24 |
C=C(C1=CSN=C1)C1(CCN1)C=O | C=C(c1cnsc1)C1(C=O)CCN1 | false | CCC1(C(C)C2CCCC2)CCC1 | C=C(c1cnsc1)C1CCN1 | 194.259 | 52.5627 | 1.0873 | 4 | 1 | 23 | 41.99 |
CCNC1=C(Cl)C=CC=C1NC=N | CCNc1c(Cl)cccc1NC=N | false | CCCC1CCCC(C)C1CCC | c1ccccc1 | 197.669 | 58.0221 | 2.79077 | 2 | 3 | 25 | 47.91 |
CC(C)C1=COS(=O)(=O)CC11CN1 | CC(C)C1=COS(=O)(=O)CC12CN2 | false | CC(C)C1CCC(C)(C)CC12CC2 | O=S1(=O)CC2(C=CO1)CN2 | 203.263 | 48.5265 | 0.2283 | 4 | 1 | 26 | 65.31 |
CNCCC12OC(CS1(=O)=O)C2C | CNCCC12OC(CS1(=O)=O)C2C | true | CCCCC12CC(CC1(C)C)C2C | O=S1(=O)CC2CC1O2 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 55.4 |
CC1(C)CN1S(=O)(=O)NC=CC=O | CC1(C)CN1S(=O)(=O)NC=CC=O | true | CCCCCC(C)(C)C1CC1(C)C | C1CN1 | 204.251 | 48.0445 | -0.3724 | 3 | 1 | 25 | 66.25 |
N=C1C=CC(NNS(=O)(=O)C#C)=N1 | C#CS(=O)(=O)NNC1=NC(=N)C=C1 | false | CCC(C)(C)CCC1CCC(C)C1 | N=C1C=CC=N1 | 198.207 | 48.3259 | -1.05333 | 4 | 3 | 19 | 94.41 |
CC(C)ONC(=S)NC1=CC=CS1 | CC(C)ONC(=S)Nc1cccs1 | false | CC(C)CCC(C)CC1CCCC1 | c1ccsc1 | 216.331 | 59.8964 | 2.3745 | 3 | 2 | 25 | 33.29 |
CC(C)C(O)C1=C2CCN=C2SN1 | CC(C)C(O)C1=C2CCN=C2SN1 | true | CC(C)C(C)C1CCC2CCCC21 | C1=C2CCN=C2SN1 | 198.291 | 55.5165 | 1.311 | 4 | 2 | 27 | 44.62 |
CC1(N)C(=C)CC2=C1C(=NS2)C#C | C#Cc1nsc2c1C(C)(N)C(=C)C2 | false | CCC1CCC2CC(C)C(C)(C)C12 | C=C1Cc2cnsc2C1 | 190.271 | 54.4324 | 1.4106 | 3 | 1 | 23 | 38.91 |
NCC1(O)CC2=C(SC(O)=C2)C1=C | C=C1c2sc(O)cc2CC1(O)CN | false | CCC1(C)CC2CC(C)CC2C1C | C=C1CCc2ccsc21 | 197.259 | 52.726 | 0.7128 | 4 | 3 | 24 | 66.48 |
CCNC1CC2=CSN=C2C(C)=C1 | CCNC1C=C(C)c2nscc2C1 | false | CCCC1CC(C)C2CCCC2C1 | C1=Cc2nscc2CC1 | 194.303 | 56.9337 | 2.0806 | 3 | 1 | 27 | 24.92 |
N=C1SN2C3C(NC2=N1)C=CC3=O | N=c1nc2n(s1)C1C(=O)C=CC1N2 | false | CC1CC2CC3CCC(C)C3C2C1 | N=c1nc2n(s1)C1C(=O)C=CC1N2 | 194.219 | 46.5534 | -0.10183 | 6 | 2 | 19 | 70.77 |
S=C1NN=CC2CCOCC=C2N1 | S=C1NN=CC2CCOCC=C2N1 | true | CC1CCCC2CCCCCC2C1 | S=C1NN=CC2CCOCC=C2N1 | 197.263 | 54.3704 | 0.3703 | 3 | 2 | 24 | 45.65 |
C1OC(C=NNC2=NSN=C2)C=C1 | C1=CC(C=NNc2cnsn2)OC1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CC(C=NNc2cnsn2)OC1 | 196.235 | 50.9037 | 0.8908 | 6 | 1 | 21 | 59.4 |
O=S1(=O)OC2=C(COC2)C1=CC#N | N#CC=C1C2=C(COC2)OS1(=O)=O | false | CCCC1C2CCCC2CC1(C)C | C=C1C2=C(COC2)OS1(=O)=O | 199.187 | 41.5458 | 0.03818 | 5 | 0 | 18 | 76.39 |
CC1=C(C)C2=C(SN(O)C2=O)N1N | Cc1c(C)n(N)c2sn(O)c(=O)c12 | false | CC1CC2C(C)C(C)C(C)C2C1C | O=c1[nH]sc2[nH]ccc12 | 199.235 | 50.8839 | 0.43244 | 6 | 2 | 22 | 73.18 |
CC1C2NS(=O)(=O)CCC(=O)OC12 | CC1C2NS(=O)(=O)CCC(=O)OC12 | true | CC1CCC(C)(C)CC2C(C)C2C1 | O=C1CCS(=O)(=O)NC2CC2O1 | 205.235 | 44.3715 | -0.7604 | 4 | 1 | 24 | 72.47 |
OC1C(O)C1C1=NC(=N)C(Cl)=CO1 | N=c1nc(C2C(O)C2O)occ1Cl | false | CC1CCC(C2C(C)C2C)CC1C | N=c1ccoc(C2CC2)n1 | 202.597 | 42.1223 | -0.37353 | 5 | 3 | 20 | 90.34 |
CC(O)C1CC2CNC2S(=O)(=O)N1 | CC(O)C1CC2CNC2S(=O)(=O)N1 | true | CC(C)C1CC2CCC2C(C)(C)C1 | O=S1(=O)NCCC2CNC21 | 206.267 | 47.422 | -1.3956 | 4 | 3 | 27 | 78.43 |
OC1=C(OCC#C)C2=CSC=C2N1 | C#CCOc1c(O)[nH]c2cscc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2cscc2[nH]1 | 193.227 | 52.1685 | 1.947 | 3 | 2 | 20 | 45.25 |
CC1(C=CC=C1C1=CSC=C1)C#C | C#CC1(C)C=CC=C1c1ccsc1 | false | CCC1(C)CCCC1C1CCCC1 | C1=CCC(c2ccsc2)=C1 | 186.279 | 58.376 | 3.3408 | 1 | 0 | 23 | 0 |
NN1C2CCCNCC2=CNC1=S | NN1C(=S)NC=C2CNCCCC21 | false | CC1CCC2CCCCCC2C1C | S=C1NC=C2CNCCCC2N1 | 198.295 | 55.7348 | -0.3139 | 3 | 3 | 27 | 53.32 |
ONC(=O)C1=C(C=NS1)C#CC=O | O=CC#Cc1cnsc1C(=O)NO | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 196.187 | 44.3087 | -0.1875 | 5 | 2 | 17 | 79.29 |
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