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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N1SC(=O)C=C1)=C1CNN=C1 | CC(=C1C=NNC1)n1ccc(=O)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=c1ccn(C=C2C=NNC2)s1 | 195.247 | 53.9637 | 0.7298 | 5 | 1 | 22 | 46.39 |
CC#CC1OC2=C(SN=C2)C1C#C | C#CC1c2sncc2OC1C#CC | false | CCCC1CC2CCCC2C1CC | c1nsc2c1OCC2 | 189.239 | 51.554 | 1.6442 | 3 | 0 | 20 | 22.12 |
N=C1C=C2C(C#N)S(=O)(=O)CC2=N1 | N#CC1C2=CC(=N)N=C2CS1(=O)=O | false | CCC1C2CC(C)CC2CC1(C)C | N=C1C=C2CS(=O)(=O)CC2=N1 | 195.203 | 46.4325 | -0.33475 | 4 | 1 | 18 | 94.14 |
CNCC1(O)CC1NC(=S)NC=C | C=CNC(=S)NC1CC1(O)CNC | false | CCCC(C)CC1CC1(C)CCC | C1CC1 | 201.295 | 56.3479 | -0.6832 | 3 | 4 | 28 | 56.32 |
CC=C1CS(=O)(=O)NC(C)(C)C1=O | CC=C1CS(=O)(=O)NC(C)(C)C1=O | true | CCC1CC(C)(C)CC(C)(C)C1C | C=C1CS(=O)(=O)NCC1=O | 203.263 | 49.7655 | 0.2134 | 3 | 1 | 26 | 63.24 |
CC1=C(C)C(Cl)=CC2=C(O)C=NN12 | Cc1c(Cl)cc2c(O)cnn2c1C | false | CC1CC2C(C)CCC2C(C)C1C | c1ccn2nccc2c1 | 196.637 | 51.3408 | 2.31014 | 3 | 1 | 22 | 37.53 |
CC1=C(Cl)C=NN1C1C2COCC12 | Cc1c(Cl)cnn1C1C2COCC21 | false | CC1CCC(C2C3CCCC32)C1C | c1cnn(C2C3COCC32)c1 | 198.653 | 48.81 | 1.66222 | 3 | 0 | 24 | 27.05 |
C=C(CNNC=N)OS(=O)(=O)C#N | C=C(CNNC=N)OS(=O)(=O)C#N | true | CCCCCC(C)CC(C)(C)CC | 204.211 | 44.6799 | -0.97115 | 6 | 3 | 21 | 115.07 |
|
CCC(=CCC(C)=O)C1=NN=NS1 | CCC(=CCC(C)=O)c1nnns1 | false | CCC(CCC(C)C)C1CCCC1 | c1nnns1 | 197.263 | 51.27 | 1.7056 | 5 | 0 | 24 | 55.74 |
CCC1NC(=S)NC(CO)=C1C#N | CCC1NC(=S)NC(CO)=C1C#N | true | CCC1CC(C)CC(CC)C1CC | S=C1NC=CCN1 | 197.263 | 52.6732 | 0.01268 | 3 | 3 | 24 | 68.08 |
CN1OCC(C)(C)C1=NS(C)(=O)=O | CN1OCC(C)(C)C1=NS(C)(=O)=O | true | CC1CCC(C)(C)C1CC(C)(C)C | N=C1CCON1 | 206.267 | 49.7748 | 0.2477 | 3 | 0 | 27 | 58.97 |
CC1CCC2(CC2CS1(=O)=O)C=C | C=CC12CCC(C)S(=O)(=O)CC1C2 | false | CCC12CCC(C)C(C)(C)CC1C2 | O=S1(=O)CCCC2CC2C1 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CC#CC1(C)CC(=O)NOS1(=O)=O | CC#CC1(C)CC(=O)NOS1(=O)=O | true | CCCC1(C)CC(C)CCC1(C)C | O=C1CCS(=O)(=O)ON1 | 203.219 | 44.6195 | -0.4503 | 4 | 1 | 22 | 72.47 |
CCC1NC2=C(SN=C2C1N)C#C | C#Cc1snc2c1NC(CC)C2N | false | CCC1CC2C(CC)CCC2C1C | c1snc2c1NCC2 | 193.275 | 54.6791 | 1.3283 | 4 | 2 | 24 | 50.94 |
CC(C)OC1=C(C=CO)C(C)=CS1 | Cc1csc(OC(C)C)c1C=CO | false | CCCC1C(C)CCC1CC(C)C | c1ccsc1 | 198.287 | 56.4828 | 3.37242 | 3 | 1 | 27 | 29.46 |
OS(=O)(=O)CC1=NNC(C=O)C1=C | C=C1C(CS(=O)(=O)O)=NNC1C=O | false | CCC1CCC(CC(C)(C)C)C1C | C=C1C=NNC1 | 204.207 | 45.9783 | -1.0429 | 5 | 2 | 21 | 95.83 |
NC=C1C(=CC(=O)S1(=O)=O)C1CC1 | NC=C1C(C2CC2)=CC(=O)S1(=O)=O | false | CCC1C(C2CC2)CC(C)C1(C)C | C=C1C(C2CC2)=CC(=O)S1(=O)=O | 199.231 | 47.0042 | 0.0779 | 4 | 1 | 22 | 77.23 |
NC(=S)NC(C#N)C(=O)C#CC#C | C#CC#CC(=O)C(C#N)NC(N)=S | false | CCCCC(C)C(CC)CC(C)C | 191.215 | 50.9381 | -1.08252 | 3 | 2 | 18 | 78.91 |
|
CC1=CSC(S1)=NN1CCN=C1C | CC1=NCCN1N=c1scc(C)s1 | false | CC1CCC(CC2CCCC2C)C1 | C1=NCCN1N=c1sccs1 | 213.331 | 57.178 | 1.66772 | 5 | 0 | 24 | 27.96 |
C=C1CNCC2(C#C)C1CS2(=O)=O | C#CC12CNCC(=C)C1CS2(=O)=O | false | CCC12CCCC(C)C1CC2(C)C | C=C1CNCC2C1CS2(=O)=O | 197.259 | 50.8505 | -0.4376 | 3 | 1 | 24 | 46.17 |
CN1NC2CC2CC(=CN)S1(=O)=O | CN1NC2CC2CC(=CN)S1(=O)=O | true | CCC1CC2CC2CC(C)C1(C)C | C=C1CC2CC2NNS1(=O)=O | 203.267 | 48.6009 | -0.6551 | 4 | 2 | 26 | 75.43 |
CC(CN)=CC1=CC(=NS1)C(N)=O | CC(=Cc1cc(C(N)=O)ns1)CN | false | CCC(C)CC1CCC(C(C)C)C1 | c1cnsc1 | 197.263 | 53.3373 | 0.604 | 4 | 2 | 24 | 82 |
CC1=C(NC(=O)S1)C=C(C#N)C#N | Cc1sc(=O)[nH]c1C=C(C#N)C#N | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 191.215 | 48.8797 | 1.17538 | 4 | 1 | 18 | 80.44 |
CC1=CC(C)(N)C2=C(O1)SC(=O)O2 | CC1=CC(C)(N)c2oc(=O)sc2O1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | O=c1oc2c(s1)OC=CC2 | 199.231 | 48.7794 | 1.1714 | 5 | 1 | 22 | 65.46 |
COCC1(C)N2C(=S)N(N)CC12C | COCC1(C)N2C(=S)N(N)CC21C | false | CCCC1(C)C2C(C)C(C)CC21C | S=C1NCC2CN12 | 201.295 | 54.0164 | -0.06 | 3 | 1 | 28 | 41.5 |
CN=CN(C=CS(O)(=O)=O)N1CC1 | CN=CN(C=CS(=O)(=O)O)N1CC1 | false | CCCC(CCC(C)(C)C)C1CC1 | C1CN1 | 205.239 | 48.5166 | -0.4639 | 4 | 1 | 24 | 72.98 |
CC(CS(O)(=O)=O)NCC(=O)NN | CC(CS(=O)(=O)O)NCC(=O)NN | false | CCC(C)CCC(C)CC(C)(C)C | 211.243 | 46.2104 | -2.1578 | 5 | 4 | 26 | 121.52 |
|
CC1(C)NNC(=N)C2=C1SC=C2O | CC1(C)NNC(=N)c2c(O)csc21 | false | CC1CCC2C1C(C)CCC2(C)C | N=C1NNCc2sccc21 | 197.263 | 52.1099 | 1.12197 | 4 | 4 | 24 | 68.14 |
NC(=N)N1C(=C)OC2=C1SC=C2Cl | C=C1Oc2c(Cl)csc2N1C(=N)N | false | CC(C)C1C(C)CC2C(C)CCC21 | C=C1Nc2sccc2O1 | 215.665 | 53.4901 | 1.96497 | 3 | 2 | 19 | 62.34 |
CC12CC3C(C1)S(=O)(=O)C(C)(C)N23 | CC12CC3C(C1)S(=O)(=O)C(C)(C)N32 | false | CC12CC3C(C1)C(C)(C)C(C)(C)C32 | O=S1(=O)CN2C3CC2C1C3 | 201.291 | 50.0528 | 0.7562 | 3 | 0 | 28 | 37.38 |
OC1C(CC=O)CN(N=C)S1(=O)=O | C=NN1CC(CC=O)C(O)S1(=O)=O | false | CCCC1CC(CC)C(C)(C)C1C | O=S1(=O)CCCN1 | 206.223 | 45.3526 | -1.229 | 5 | 1 | 23 | 87.04 |
CCC1C2=C(NNC1=N)C(C)=NS2 | CCC1C(=N)NNc2c(C)nsc21 | false | CCC1C(C)CCC2C(C)CCC12 | N=C1Cc2sncc2NN1 | 196.279 | 54.3681 | 1.85249 | 4 | 3 | 25 | 60.8 |
CN(C)C(=O)C1OS(=O)(=O)C1(C)N | CN(C)C(=O)C1OS(=O)(=O)C1(C)N | true | CC(C)C(C)C1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 208.239 | 45.0792 | -1.5219 | 5 | 1 | 25 | 89.7 |
CC1=CS(=O)(=O)C(N1)=NC1(C)CC1 | CC1=CS(=O)(=O)C(=NC2(C)CC2)N1 | false | CC1CC(CC2(C)CC2)C(C)(C)C1 | O=S1(=O)C=CNC1=NC1CC1 | 200.263 | 50.8865 | 0.7742 | 3 | 1 | 25 | 58.53 |
CC(C)N(CCOC=C)S(N)(=O)=O | C=COCCN(C(C)C)S(N)(=O)=O | false | CCCCCC(C(C)C)C(C)(C)C | 208.283 | 51.0982 | 0.0604 | 3 | 1 | 29 | 72.63 |
|
CC1(C)CC2=C(N=CS2)N(O)C=N1 | CC1(C)Cc2scnc2N(O)C=N1 | false | CC1CCC(C)(C)CC2CCCC12 | C1=NCCc2scnc2N1 | 197.263 | 52.6545 | 1.7017 | 5 | 1 | 24 | 48.72 |
CON=CCC1C=C(C)CS1(=O)=O | CON=CCC1C=C(C)CS1(=O)=O | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 203.263 | 51.4498 | 0.752 | 4 | 0 | 26 | 55.73 |
CNC(=O)C#CCC1=CN=C(C)S1 | CNC(=O)C#CCc1cnc(C)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 194.259 | 52.3977 | 0.74342 | 3 | 1 | 23 | 41.99 |
O=CN1C2=CSC1=NOCCCO2 | O=CN1C2=CSC1=NOCCCO2 | true | CCC1C2CCCCCCC1CC2 | C1=C2NC(=NOCCCO2)S1 | 200.219 | 47.533 | 0.6984 | 5 | 0 | 21 | 51.13 |
S=C1NC2C3NC4C(C23)C4(N1)C#N | N#CC12NC(=S)NC3C4NC1C2C34 | false | CCC12CC(C)CC3C4CC1C2C34 | S=C1NC2C3NC4C(N1)C4C23 | 192.247 | 48.6931 | -1.30492 | 3 | 3 | 21 | 59.88 |
C=C1CNN=C(C1)OC1=CSN=C1 | C=C1CNN=C(Oc2cnsc2)C1 | false | CC1CCCC(CC2CCCC2)C1 | C=C1CNN=C(Oc2cnsc2)C1 | 195.247 | 51.9367 | 1.3849 | 5 | 1 | 22 | 46.51 |
OC1C2OCC3NC3CC2S1(=O)=O | O=S1(=O)C(O)C2OCC3NC3CC21 | false | CC1C2CCC3CC3CC2C1(C)C | O=S1(=O)CC2OCC3NC3CC21 | 205.235 | 43.7833 | -1.7689 | 5 | 2 | 24 | 85.54 |
CCNC1=CC2=C(C)SC=C2C=C1 | CCNc1ccc2csc(C)c2c1 | false | CCCC1CCC2CCC(C)C2C1 | c1ccc2cscc2c1 | 191.299 | 60.7257 | 3.64152 | 2 | 1 | 26 | 12.03 |
CC1(C)CCCONC(=S)NN=C1 | CC1(C)C=NNC(=S)NOCCC1 | false | CC1CCCCCC(C)(C)CCC1 | S=C1NN=CCCCCON1 | 201.295 | 56.3284 | 1.1879 | 3 | 2 | 28 | 45.65 |
CC12CCCC=C1CS(=O)(=O)NC2 | CC12CCCC=C1CS(=O)(=O)NC2 | true | CC1(C)CCC2(C)CCCCC2C1 | O=S1(=O)CC2=CCCCC2CN1 | 201.291 | 51.8305 | 1.036 | 2 | 1 | 28 | 46.17 |
CC1(O)C=CC2CC1S(=O)(=O)CN2 | CC1(O)C=CC2CC1S(=O)(=O)CN2 | true | CC1(C)CCC2CCC(C)(C)C1C2 | O=S1(=O)CNC2C=CCC1C2 | 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 66.4 |
COC1=CCC2C(N)C1NS2(=O)=O | COC1=CCC2C(N)C1NS2(=O)=O | true | CCC1CCC2C(C)C1CC2(C)C | O=S1(=O)NC2C=CCC1C2 | 204.251 | 47.3159 | -1.0821 | 4 | 2 | 25 | 81.42 |
NC1CC(=CC1O)N1SC(=O)C=C1 | NC1CC(n2ccc(=O)s2)=CC1O | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1ccn(C2=CCCC2)s1 | 198.247 | 51.4512 | -0.1574 | 5 | 2 | 23 | 68.25 |
ONS(=O)(=O)N(O)C1C2CC=CC12 | O=S(=O)(NO)N(O)C1C2C=CCC21 | false | CCC(C)(C)C(C)C1C2CCCC21 | C1=CC2CC2C1 | 206.223 | 41.9925 | -0.5243 | 4 | 3 | 23 | 89.87 |
OC1CNC(=S)NC2(CC2)C2NC12 | OC1CNC(=S)NC2(CC2)C2NC12 | true | CC1CCC(C)C2CC2C2(CC2)C1 | S=C1NCCC2NC2C2(CC2)N1 | 199.279 | 52.4199 | -1.302 | 3 | 4 | 26 | 66.23 |
CC1C(COC=O)CNC(=S)N1O | CC1C(COC=O)CNC(=S)N1O | true | CCCCC1CCC(C)C(C)C1C | S=C1NCCCN1 | 204.251 | 49.1942 | -0.2566 | 4 | 2 | 25 | 61.8 |
NC1CCC(N2CC2)C2=NSN=C12 | NC1CCC(N2CC2)c2nsnc21 | false | CC1CCC(C2CC2)C2CCCC12 | C1Cc2nsnc2C(N2CC2)C1 | 196.279 | 50.3854 | 0.6884 | 5 | 1 | 25 | 54.81 |
CC1CC1(CS(=O)(=O)CC#N)C#N | CC1CC1(C#N)CS(=O)(=O)CC#N | false | CCCC(C)(C)CC1(CC)CC1C | C1CC1 | 198.247 | 46.0938 | 0.47456 | 4 | 0 | 23 | 81.72 |
CC1CC2(O)C(CS2(=O)=O)(O1)C#N | CC1CC2(O)C(C#N)(CS2(=O)=O)O1 | false | CCC12CC(C)CC1(C)C(C)(C)C2 | O=S1(=O)CC2OCCC21 | 203.219 | 42.2446 | -0.82542 | 5 | 1 | 22 | 87.39 |
OC1CCC(=O)C2=C(C=CS2)C=C1 | O=C1CCC(O)C=Cc2ccsc21 | false | CC1CCC(C)C2CCCC2CC1 | O=C1CCCC=Cc2ccsc21 | 194.255 | 52.9243 | 2.0987 | 3 | 1 | 23 | 37.3 |
COC1COC2OC1C(=C)S2(=O)=O | C=C1C2OC(OCC2OC)S1(=O)=O | false | CCC1CCC2CC1C(C)C2(C)C | C=C1C2CCOC(O2)S1(=O)=O | 206.219 | 43.4698 | -0.3575 | 5 | 0 | 23 | 61.83 |
CN1CC2(CC2S(=O)(=O)C=O)N=C1 | CN1C=NC2(CC2S(=O)(=O)C=O)C1 | false | CCC(C)(C)C1CC12CCC(C)C2 | C1=NC2(CC2)CN1 | 202.235 | 47.9283 | -0.9238 | 5 | 0 | 23 | 66.81 |
CCC1CCC2(COS2(=O)=O)N1C | CCC1CCC2(COS2(=O)=O)N1C | true | CCC1CCC2(CCC2(C)C)C1C | O=S1(=O)OCC12CCCN2 | 205.279 | 48.6788 | 0.5469 | 4 | 0 | 28 | 46.61 |
C=C1CC2C3CC1(C#N)S(=O)(=O)C23 | C=C1CC2C3CC1(C#N)S(=O)(=O)C23 | true | CCC12CC3C(CC1C)C3C2(C)C | C=C1CC2C3CC1S(=O)(=O)C23 | 195.243 | 46.4058 | 0.64178 | 3 | 0 | 22 | 57.93 |
CC1OS(=O)(=O)NC(=C)OC(C)=C1 | C=C1NS(=O)(=O)OC(C)C=C(C)O1 | false | CC1CC(C)CC(C)(C)CC(C)C1 | C=C1NS(=O)(=O)OCC=CO1 | 205.235 | 46.5845 | 0.6311 | 4 | 1 | 24 | 64.63 |
CC(=C)C1C(C=O)C2NC2S1(=O)=O | C=C(C)C1C(C=O)C2NC2S1(=O)=O | false | CCC1C2CC2C(C)(C)C1C(C)C | O=S1(=O)CCC2NC21 | 201.247 | 47.7875 | -0.5275 | 4 | 1 | 24 | 73.15 |
C=COC1CNCCNC(=S)NO1 | C=COC1CNCCNC(=S)NO1 | true | CCCC1CCCCCC(C)CC1 | S=C1NCCNCCON1 | 203.267 | 52.7611 | -0.5285 | 4 | 3 | 26 | 54.55 |
CC(=N)NNC1=CSC=C1CCN | CC(=N)NNc1cscc1CCN | false | CCCC1CCCC1CCC(C)C | c1ccsc1 | 198.295 | 57.2365 | 1.16297 | 4 | 4 | 27 | 73.93 |
CCN1CC(=CC1=N)C1=CN=NS1 | CCN1CC(c2cnns2)=CC1=N | false | CCC1CC(C2CCCC2)CC1C | N=C1C=C(c2cnns2)CN1 | 194.263 | 52.8597 | 1.23427 | 4 | 1 | 23 | 52.87 |
CC1CC2=C3N=CS(=O)(=O)C3=CN12 | CC1Cc2c3c(cn21)S(=O)(=O)C=N3 | false | CC1CC2C1CC1C2CCC1(C)C | O=S1(=O)C=Nc2c1cn1c2CC1 | 196.231 | 48.1848 | 1.0523 | 4 | 0 | 21 | 51.43 |
ClC1=C2CN=C(C=C)N2C(=O)C=C1 | C=CC1=NCc2c(Cl)ccc(=O)n21 | false | CCC1CCC2C(C)CCC(C)C12 | O=c1cccc2n1C=NC2 | 194.621 | 52.446 | 1.4479 | 3 | 0 | 20 | 34.36 |
CC#CC1CN1CC1=NSC=C1O | CC#CC1CN1Cc1nscc1O | false | CCCC1CC1CC1CCCC1C | c1cc(CN2CC2)ns1 | 194.259 | 51.4268 | 1.0562 | 4 | 1 | 23 | 36.13 |
C=C1CC(CCS1(=O)=O)(C#N)C#N | C=C1CC(C#N)(C#N)CCS1(=O)=O | false | CCC1(CC)CCC(C)(C)C(C)C1 | C=C1CCCCS1(=O)=O | 196.231 | 45.8198 | 0.74226 | 4 | 0 | 21 | 81.72 |
CN=C1CNC(C)(CO)S(=O)(=O)N1 | CN=C1CNC(C)(CO)S(=O)(=O)N1 | true | CCC1CCC(C)(CC)C(C)(C)C1 | N=C1CNCS(=O)(=O)N1 | 207.255 | 48.908 | -1.7542 | 5 | 3 | 26 | 90.79 |
CC(CC#C)C1=C(O)C(C)=C(C)S1 | C#CCC(C)c1sc(C)c(C)c1O | false | CCCC(C)C1CC(C)C(C)C1C | c1ccsc1 | 194.299 | 57.3228 | 3.19734 | 2 | 1 | 27 | 20.23 |
N=C1SN=C2OCCC(=NN12)C#C | C#CC1=Nn2c(nsc2=N)OCC1 | false | CCC1CCCC2CCC(C)C2C1 | N=c1snc2n1N=CCCO2 | 194.219 | 47.7367 | 0.04387 | 6 | 1 | 19 | 63.26 |
CN1CC(=CCS1(=O)=O)N(N)C=O | CN1CC(N(N)C=O)=CCS1(=O)=O | false | CCC(C)C1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCN1 | 205.239 | 46.5902 | -1.5224 | 4 | 1 | 24 | 83.71 |
CC(CC(C)=C)C1=C(N)C(Cl)=CS1 | C=C(C)CC(C)c1scc(Cl)c1N | false | CC(C)CC(C)C1CCC(C)C1C | c1ccsc1 | 215.749 | 61.5874 | 4.0534 | 2 | 1 | 27 | 26.02 |
CN=C1SC(=N)N(OCC#C)N1C | C#CCOn1c(=N)sc(=NC)n1C | false | CCCCC1C(C)CC(CC)C1C | N=c1[nH][nH]c(=N)s1 | 198.251 | 48.9017 | -1.04013 | 6 | 1 | 23 | 55.3 |
NN1C(=S)NC2=COC3CC=CC123 | NN1C(=S)NC2=COC3CC=CC231 | false | CC1CC2CCC3CCCC32C1C | S=C1NC2=COC3CC=CC23N1 | 195.247 | 51.2041 | -0.0109 | 3 | 2 | 22 | 50.52 |
CNC1(C)CC2=CSC(CC#C)=C12 | C#CCc1scc2c1C(C)(NC)C2 | false | CCCC1CCC2CC(C)(CC)C12 | c1scc2c1CC2 | 191.299 | 56.9717 | 1.9145 | 2 | 1 | 26 | 12.03 |
NN(C=CC1C2CCCN12)C(N)=S | NC(=S)N(N)C=CC1C2CCCN12 | false | CC(C)C(C)CCC1C2CCCC21 | C1CC2CN2C1 | 198.295 | 55.4678 | -0.234 | 3 | 2 | 27 | 58.29 |
CN1CC2=C(NCCC1=N)C=NS2 | CN1Cc2sncc2NCCC1=N | false | CC1CCCC2CCCC2CC1C | N=C1CCNc2cnsc2CN1 | 196.279 | 54.4144 | 1.36777 | 4 | 2 | 25 | 52.01 |
CN(C)C(=N)COCC1=NC=CS1 | CN(C)C(=N)COCc1nccs1 | false | CC(C)C(C)CCCC1CCCC1 | c1cscn1 | 199.279 | 53.1837 | 1.19857 | 4 | 1 | 26 | 49.21 |
CNC1(C)CNN=CS(=O)(=O)C1O | CNC1(C)CNN=CS(=O)(=O)C1O | true | CCC1(C)CCCCC(C)(C)C1C | O=S1(=O)C=NNCCC1 | 207.255 | 48.886 | -1.7558 | 6 | 3 | 26 | 90.79 |
CC(O)S(=O)(=O)C12CCC1NN=C2 | CC(O)S(=O)(=O)C12C=NNC1CC2 | false | CC(C)C(C)(C)C12CCCC1CC2 | C1=NNC2CCC12 | 204.251 | 47.9813 | -0.7703 | 5 | 2 | 25 | 78.76 |
CC1(C)N2CC3(CN3)CC2S1(=O)=O | CC1(C)N2CC3(CN3)CC2S1(=O)=O | true | CC1(C)C2CC3(CC3)CC2C1(C)C | O=S1(=O)CN2CC3(CN3)CC21 | 202.279 | 48.8435 | -0.4753 | 4 | 1 | 27 | 59.32 |
NC1CC1C1=C(SC(N1)=NO)C=C | C=Cc1sc(=NO)[nH]c1C1CC1N | false | CCC1CC(CC)C(C2CC2C)C1 | N=c1[nH]c(C2CC2)cs1 | 197.263 | 51.4436 | 0.8237 | 4 | 3 | 24 | 74.4 |
CC1=C(O)C2=C(CON1)C(Cl)=CN2 | CC1=C(O)c2[nH]cc(Cl)c2CON1 | false | CC1CCCC2C(C)CCC2C1C | C1=Cc2[nH]ccc2CON1 | 200.625 | 48.9502 | 1.9494 | 3 | 3 | 22 | 57.28 |
CC(C)CC1=C(Cl)C(=N)N(O)N=N1 | CC(C)Cc1nnn(O)c(=N)c1Cl | false | CC(C)CC1CCC(C)C(C)C1C | N=c1ccnn[nH]1 | 202.645 | 46.6132 | 0.84677 | 5 | 2 | 24 | 74.79 |
CC(N)=C(CC#C)S(=O)(=O)C1CO1 | C#CCC(=C(C)N)S(=O)(=O)C1CO1 | false | CCCC(C(C)C)C(C)(C)C1CC1 | C1CO1 | 201.247 | 48.9972 | -0.029 | 4 | 1 | 24 | 72.69 |
CC1(COCC1C(N)=O)NC(N)=S | CC1(NC(N)=S)COCC1C(N)=O | false | CC(C)CC1(C)CCCC1C(C)C | C1CCOC1 | 203.267 | 51.8295 | -1.29 | 3 | 3 | 26 | 90.37 |
CC1=C(SN=C1)N1CC=CCN=C1 | Cc1cnsc1N1C=NCC=CC1 | false | CC1CCCC1C1CCCCCC1 | C1=CCN(c2ccns2)C=NC1 | 193.275 | 56.696 | 1.85602 | 4 | 0 | 24 | 28.49 |
ClC1=CC=C(C=C1Cl)C(=C)CC#C | C#CCC(=C)c1ccc(Cl)c(Cl)c1 | false | CCCC(C)C1CCC(C)C(C)C1 | c1ccccc1 | 211.091 | 58.946 | 4.0299 | 0 | 0 | 21 | 0 |
CC=CC1=NN(C)S(=O)(=O)CON1 | CC=CC1=NN(C)S(=O)(=O)CON1 | true | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)CONC=NN1 | 205.239 | 48.0195 | -0.3701 | 5 | 1 | 24 | 71 |
OCS(=O)(=O)C1CC2(O)CC2C1=O | O=C1C2CC2(O)CC1S(=O)(=O)CO | false | CCC(C)(C)C1CC2(C)CC2C1C | O=C1CCC2CC12 | 206.219 | 42.4744 | -1.5566 | 5 | 2 | 23 | 91.67 |
CC1=CC=COC(C)=CNC(=S)N1 | CC1=CC=COC(C)=CNC(=S)N1 | true | CC1CCCCC(C)CC(C)CC1 | S=C1NC=CC=COC=CN1 | 196.275 | 56.6084 | 1.7595 | 2 | 2 | 25 | 33.29 |
CC1CN2OC=C(Cl)C2=NN=C1C | CC1=NN=C2C(Cl)=CON2CC1C | false | CC1CCC2C(C)CCC2CC1C | C1=CC2=NN=CCCN2O1 | 199.641 | 51.435 | 1.7379 | 4 | 0 | 23 | 37.19 |
CC1C2C3C(CN12)OCCS3(=O)=O | CC1C2C3C(CN12)OCCS3(=O)=O | true | CC1C2CC3CCCC(C)(C)C3C12 | O=S1(=O)CCOC2CN3CC3C21 | 203.263 | 47.2708 | -0.7451 | 4 | 0 | 26 | 46.38 |
O=S1(=O)CCC2=C1C(OC=C2)C#N | N#CC1OC=CC2=C1S(=O)(=O)CC2 | false | CCC1CCCC2CCC(C)(C)C12 | O=S1(=O)CCC2=C1COC=C2 | 197.215 | 45.0558 | 0.49508 | 4 | 0 | 20 | 67.16 |
CC1(ONS(N)(=O)=O)C2CC1C=C2 | CC1(ONS(N)(=O)=O)C2C=CC1C2 | false | CC(C)(C)CCC1(C)C2CCC1C2 | C1=CC2CC1C2 | 204.251 | 46.4699 | -0.3243 | 3 | 2 | 25 | 81.42 |
CC1C2C=NNC2CC=CS1(=O)=O | CC1C2C=NNC2CC=CS1(=O)=O | true | CC1C2CCCC2CCCC1(C)C | O=S1(=O)C=CCC2NN=CC2C1 | 200.263 | 51.0445 | 0.2809 | 4 | 1 | 25 | 58.53 |
COC1C2CC=C(CC12)S(O)(=O)=O | COC1C2CC=C(S(=O)(=O)O)CC21 | false | CCC1C2CCC(C(C)(C)C)CC12 | C1=CCC2CC2C1 | 204.247 | 46.6426 | 0.8129 | 3 | 1 | 25 | 63.6 |
C=CC12CS(=O)(=O)C1(COC2)C#N | C=CC12COCC1(C#N)S(=O)(=O)C2 | false | CCC12CCCC1(CC)C(C)(C)C2 | O=S1(=O)CC2COCC21 | 199.231 | 45.5798 | -0.12022 | 4 | 0 | 22 | 67.16 |
CCC1=C2SC(=O)SN2C(=C1)C#N | CCc1cc(C#N)n2sc(=O)sc12 | false | CCC1CC(CC)C2CC(C)CC12 | O=c1sc2cccn2s1 | 210.283 | 53.514 | 1.85658 | 5 | 0 | 19 | 45.27 |
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