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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C2CC(NCS2(=O)=O)C11CC1 | C=C1C2CC(NCS2(=O)=O)C12CC2 | false | CC1C2CC(CCC2(C)C)C12CC2 | C=C1C2CC(NCS2(=O)=O)C12CC2 | 199.275 | 49.9225 | 0.4392 | 3 | 1 | 26 | 46.17 |
OC1C=NN2C(=CC(Cl)=C12)C1CN1 | OC1C=Nn2c(C3CN3)cc(Cl)c21 | false | CC1CCC2C(C3CC3)CC(C)C12 | C1=Nn2c(ccc2C2CN2)C1 | 197.625 | 49.0355 | 0.6667 | 4 | 2 | 21 | 59.46 |
CC1C=C(C)CC(=N)N1C(=S)NO | CC1=CC(C)N(C(=S)NO)C(=N)C1 | false | CCC(C)C1C(C)CC(C)CC1C | N=C1CC=CCN1 | 199.279 | 54.9219 | 1.26787 | 3 | 3 | 26 | 59.35 |
O=S1(=O)CC2=C(O1)C=C1CC=NN21 | O=S1(=O)Cc2c(cc3n2N=CC3)O1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)Cc2c(cc3n2N=CC3)O1 | 198.203 | 45.2778 | 0.1003 | 5 | 0 | 19 | 60.66 |
CCC=C1CCC(OS1(=O)=O)C#C | C#CC1CCC(=CCC)S(=O)(=O)O1 | false | CCCC1CCC(CC)CC1(C)C | C=C1CCCOS1(=O)=O | 200.259 | 50.2338 | 1.4223 | 3 | 0 | 25 | 43.37 |
OC1CCNC2=C1C(NC=O)=NS2 | O=CNc1nsc2c1C(O)CCN2 | false | CCCC1CCC2CCCC(C)C12 | c1nsc2c1CCCN2 | 199.235 | 49.8672 | 0.5604 | 5 | 3 | 22 | 74.25 |
NC1C=CN=C1NS(=O)(=O)CCO | NC1C=CN=C1NS(=O)(=O)CCO | true | CCCC(C)(C)CC1CCCC1C | C1=CN=CC1 | 205.239 | 48.5587 | -1.8488 | 5 | 3 | 24 | 104.78 |
CC(C1(O)CC=NN=C1)S(O)(=O)=O | CC(C1(O)C=NN=CC1)S(=O)(=O)O | false | CC(C(C)(C)C)C1(C)CCCCC1 | C1=NN=CCC1 | 206.223 | 47.5614 | -0.5459 | 5 | 2 | 23 | 99.32 |
N=C1NC2C=CCC(=O)C1S2(=O)=O | N=C1NC2C=CCC(=O)C1S2(=O)=O | true | CC1CCCC2CC(C)C1C2(C)C | N=C1NC2C=CCC(=O)C1S2(=O)=O | 200.219 | 46.1222 | -0.79463 | 4 | 2 | 21 | 87.09 |
S=C1NN=C2C=C(CC2N1)C1CO1 | S=C1NN=C2C=C(C3CO3)CC2N1 | false | CC1CCC2CC(C3CC3)CC2C1 | S=C1NN=C2C=C(C3CO3)CC2N1 | 195.247 | 52.5324 | -0.0824 | 3 | 2 | 22 | 48.95 |
OC1=C(C#CC#CC=O)C(Cl)=CS1 | O=CC#CC#Cc1c(Cl)csc1O | false | CCCCCCC1C(C)CCC1C | c1ccsc1 | 210.641 | 51.7118 | 1.6609 | 3 | 1 | 16 | 37.3 |
NS(=O)(=O)C(=C)C12CCCCC1O2 | C=C(C12CCCCC1O2)S(N)(=O)=O | false | CC(C(C)(C)C)C12CCCCC1C2 | C1CCC2OC2C1 | 203.263 | 48.3192 | 0.5002 | 3 | 1 | 26 | 72.69 |
CC1(C)NC2=CSC(C=C)=C2C1=C | C=Cc1scc2c1C(=C)C(C)(C)N2 | false | CCC1CCC2CC(C)(C)C(C)C12 | C=C1CNc2cscc21 | 191.299 | 61.1457 | 3.6084 | 2 | 1 | 26 | 12.03 |
CN(CC1CCOCO1)S(C)(=O)=O | CN(CC1CCOCO1)S(C)(=O)=O | true | CC(CC1CCCCC1)C(C)(C)C | C1COCOC1 | 209.267 | 47.7828 | -0.3592 | 4 | 0 | 28 | 55.84 |
CC1=CC(=O)C23OS(=O)(=O)OC2C13 | CC1=CC(=O)C23OS(=O)(=O)OC2C13 | true | CC1CC(C)C23CC(C)(C)CC2C13 | O=C1C=CC2C3OS(=O)(=O)OC123 | 202.187 | 39.8628 | -0.4558 | 5 | 0 | 19 | 69.67 |
O=C1SN2NCCCCC=CC1=C2 | O=c1sn2cc1C=CCCCCN2 | false | CC1CC2CCCCCCCC1C2 | O=c1sn2cc1C=CCCCCN2 | 196.275 | 55.6917 | 1.6504 | 4 | 1 | 25 | 34.03 |
CC1CC2CC3NC(=S)NC1C3C2 | CC1CC2CC3NC(=S)NC1C3C2 | true | CC1CC2CC3CC(C)C(C1)C2C3 | S=C1NC2CCC3CC(N1)C2C3 | 196.319 | 56.4404 | 1.2673 | 1 | 2 | 29 | 24.06 |
OC1CC(=CS(O)(=O)=O)C2(O)CC12 | O=S(=O)(O)C=C1CC(O)C2CC12O | false | CC1CC(CC(C)(C)C)C2(C)CC12 | C=C1CCC2CC12 | 206.219 | 43.3122 | -0.7263 | 4 | 3 | 23 | 94.83 |
C#CC12CC(C1)N1SC=NC1=NO2 | C#CC12CC(C1)N1SC=NC1=NO2 | true | CCC12CCC3CCCC3C(C1)C2 | C1=NC2=NOC3CC(C3)N2S1 | 193.231 | 51.028 | 0.8141 | 5 | 0 | 20 | 37.19 |
COC1=C(NC2=C1C(=O)SN2)C=C | C=Cc1[nH]c2[nH]sc(=O)c2c1OC | false | CCC1CC2CCC(C)C2C1CC | O=c1s[nH]c2[nH]ccc12 | 196.231 | 53.4394 | 1.5693 | 3 | 2 | 21 | 57.88 |
O=C1C2C=CC3CC2OC3S1(=O)=O | O=C1C2C=CC3CC2OC3S1(=O)=O | true | CC1C2CCC3CC2CC3C1(C)C | O=C1C2C=CC3CC2OC3S1(=O)=O | 200.215 | 43.3248 | -0.1414 | 4 | 0 | 21 | 60.44 |
C1C2C1N1CC3C(N23)C2=C1SN=C2 | c1nsc2c1C1C3CN2C2CC2N31 | false | C1CC2C3CC4C(C2C1)C4C1CC31 | c1nsc2c1C1C3CN2C2CC2N31 | 191.259 | 50.021 | 0.8429 | 4 | 0 | 22 | 19.14 |
CN=C1NC(CC2CNC2=O)=NS1 | CN=c1[nH]c(CC2CNC2=O)ns1 | false | CCC1CCC(CC2CCC2C)C1 | N=c1[nH]c(CC2CNC2=O)ns1 | 198.251 | 48.1554 | -0.7098 | 4 | 2 | 23 | 70.14 |
ON=C(NC(=S)N(C=C)C=C)C=C | C=CC(=NO)NC(=S)N(C=C)C=C | false | CCC(CC)CC(C)C(CC)CC | 197.263 | 57.3852 | 1.4236 | 3 | 2 | 24 | 47.86 |
|
C=C1C=NOC2C3NC(C12)S3(=O)=O | C=C1C=NOC2C1C1NC2S1(=O)=O | false | CC1CCCC2C1C1CC2C1(C)C | C=C1C=NOC2C1C1NC2S1(=O)=O | 200.219 | 45.6265 | -0.7728 | 5 | 1 | 21 | 67.76 |
CC12C3C4NC3S(=O)(=O)C1C4C2=O | CC12C(=O)C3C4NC(C41)S(=O)(=O)C32 | false | CC1C2C3CC4C3C1(C)C2C4(C)C | O=C1C2C3NC4C3C1C2S4(=O)=O | 199.231 | 43.5135 | -1.0837 | 4 | 1 | 22 | 63.24 |
CC1(CC2CC2C1)NC1=CSN=N1 | CC1(Nc2csnn2)CC2CC2C1 | false | CC1(CC2CCCC2)CC2CC2C1 | c1snnc1NC1CC2CC2C1 | 195.291 | 52.7677 | 2.1386 | 4 | 1 | 26 | 37.81 |
CC1=C(O)C(N)=C2N1SC=C2C=O | Cc1c(O)c(N)c2c(C=O)csn12 | false | CCC1CCC2C(C)C(C)C(C)C12 | c1cc2ccsn2c1 | 196.231 | 51.4757 | 1.40952 | 5 | 2 | 21 | 67.73 |
C1NC23C=NOC2C2=C(SN=N2)C13 | C1=NOC2c3nnsc3C3CNC132 | false | C1CC2C(C1)C1CCC13CCCC23 | C1=NOC2c3nnsc3C3CNC132 | 194.219 | 45.7017 | 0.0344 | 6 | 1 | 19 | 59.4 |
CCC=C(OC=CNC(N)=S)C=O | CCC=C(C=O)OC=CNC(N)=S | false | CCCC(CC)CCCCC(C)C | 200.263 | 54.5841 | 0.8002 | 3 | 2 | 25 | 64.35 |
|
CC(=C)C1=NNC(=S)NS(=O)(=O)C1 | C=C(C)C1=NNC(=S)NS(=O)(=O)C1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)CC=NNC(=S)N1 | 219.291 | 54.9052 | -0.274 | 4 | 2 | 22 | 70.56 |
C=C1CNC2=C(NC1C#C)N=CS2 | C#CC1Nc2ncsc2NCC1=C | false | CCC1CC2CCCC2CCC1C | C=C1CNc2ncsc2NC1 | 191.259 | 55.9874 | 1.5385 | 4 | 2 | 22 | 36.95 |
OC1=CSC=C1C(CC=O)N1CC1 | O=CCC(c1cscc1O)N1CC1 | false | CCCC(C1CC1)C1CCCC1C | c1cc(CN2CC2)cs1 | 197.259 | 50.9788 | 1.3994 | 4 | 1 | 24 | 40.31 |
O=CN1SC2=C(OCC3CN23)C1=O | O=Cn1sc2c(c1=O)OCC1CN21 | false | CCC1CC2C3CC3CCC2C1C | O=c1[nH]sc2c1OCC1CN21 | 198.203 | 47.3565 | -0.4709 | 6 | 0 | 19 | 51.31 |
CN(C=COCC=O)C(=S)NC=C | C=CNC(=S)N(C)C=COCC=O | false | CCCCCCC(C)C(C)CCC | 200.263 | 54.8497 | 0.6229 | 3 | 1 | 25 | 41.57 |
|
NC(=S)N1CC2NC(=O)C=C2CO1 | NC(=S)N1CC2NC(=O)C=C2CO1 | true | CC1CC2CCC(C(C)C)CC2C1 | O=C1C=C2CONCC2N1 | 199.235 | 49.4571 | -1.098 | 3 | 2 | 22 | 67.59 |
CN1C2CC(C2)N=C2SNC(=O)N12 | CN1C2CC(C2)N=C2SNC(=O)N21 | false | CC1CCC2CC3CC(C3)C(C)C12 | O=C1NSC2=NC3CC(C3)NN12 | 198.251 | 49.9697 | 0.4072 | 4 | 1 | 23 | 47.94 |
CS(=O)(=O)OC1C2CCNC1C2=O | CS(=O)(=O)OC1C2CCNC1C2=O | true | CC1C2CCCC1C2CC(C)(C)C | O=C1C2CCNC1C2 | 205.235 | 44.6215 | -1.108 | 5 | 1 | 24 | 72.47 |
O=S1(=O)NC2C1OC1CCOC=C21 | O=S1(=O)NC2C3=COCCC3OC21 | false | CC1(C)CC2C3CCCCC3CC21 | O=S1(=O)NC2C3=COCCC3OC21 | 203.219 | 43.1565 | -0.6829 | 4 | 1 | 22 | 64.63 |
CC(C1COC(=N)N1)C1=CC=NS1 | CC(c1ccns1)C1COC(=N)N1 | false | CC1CCC(C(C)C2CCCC2)C1 | N=C1NC(Cc2ccns2)CO1 | 197.263 | 51.1314 | 1.16977 | 4 | 2 | 24 | 58 |
CC1(CC2=NC=CS2)CC(C1)C=C | C=CC1CC(C)(Cc2nccs2)C1 | false | CCC1CC(C)(CC2CCCC2)C1 | c1csc(CC2CCC2)n1 | 193.315 | 56.846 | 3.2879 | 2 | 0 | 28 | 12.89 |
CC1CNN2N=CN=C2S(=O)(=O)C1 | CC1CNn2ncnc2S(=O)(=O)C1 | false | CC1CCC2CCCC2C(C)(C)C1 | O=S1(=O)CCCNn2ncnc21 | 202.239 | 45.4665 | -0.755 | 6 | 1 | 23 | 76.88 |
NN1CC2C3CN2C(CC3)S1(=O)=O | NN1CC2C3CCC(N2C3)S1(=O)=O | false | CC1CC2C3CCC(C2C3)C1(C)C | O=S1(=O)NCC2C3CCC1N2C3 | 203.267 | 46.8192 | -1.0742 | 4 | 1 | 26 | 66.64 |
CC(=O)C1=NNC(C1)=CS(N)(=O)=O | CC(=O)C1=NNC(=CS(N)(=O)=O)C1 | false | CC(C)C1CCC(CC(C)(C)C)C1 | C=C1CC=NN1 | 203.223 | 47.0589 | -0.9454 | 5 | 2 | 22 | 101.62 |
S=C1NC(CCC2=CN=CN12)C#C | C#CC1CCc2cncn2C(=S)N1 | false | CCC1CCC2CCCC2C(C)C1 | S=C1NCCCc2cncn21 | 191.259 | 54.3007 | 0.5537 | 3 | 1 | 22 | 29.85 |
CNC(=O)C(C)=C1NS(=O)(=O)CO1 | CNC(=O)C(C)=C1NS(=O)(=O)CO1 | true | CCC(C)C(C)C1CCC(C)(C)C1 | C=C1NS(=O)(=O)CO1 | 206.223 | 44.7742 | -1.129 | 4 | 2 | 23 | 84.5 |
CCN(N=CC#N)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(CC)N=CC#N | false | CCCCC(CC)C(C)(C)CCC | 199.235 | 48.8548 | 0.12828 | 4 | 0 | 22 | 73.53 |
|
CC1=CS(=O)(=O)C(C)=CCC1C=O | CC1=CS(=O)(=O)C(C)=CCC1C=O | true | CCC1CCC(C)C(C)(C)CC1C | O=S1(=O)C=CCCC=C1 | 200.259 | 50.6048 | 1.4276 | 3 | 0 | 25 | 51.21 |
CN1CC2C=CS(=O)(=O)C2=C1C#N | CN1CC2C=CS(=O)(=O)C2=C1C#N | true | CCC1C(C)CC2CCC(C)(C)C21 | O=S1(=O)C=CC2CNC=C21 | 196.231 | 46.8188 | 0.22528 | 4 | 0 | 21 | 61.17 |
CC1=CS(=O)(=O)N2C=CC(=O)N=C12 | CC1=CS(=O)(=O)n2ccc(=O)nc21 | false | CC1CCC2C(C1)C(C)CC2(C)C | O=c1ccn2c(n1)C=CS2(=O)=O | 198.203 | 46.4658 | -0.2044 | 5 | 0 | 19 | 69.03 |
CN(C=C1C(C)=NNS1(=O)=O)N=C | C=NN(C)C=C1C(C)=NNS1(=O)=O | false | CCC(C)CC1C(C)CCC1(C)C | C=C1C=NNS1(=O)=O | 202.239 | 50.5595 | -0.3159 | 5 | 1 | 23 | 74.13 |
CCON1C=COCCNS1(=O)=O | CCON1C=COCCNS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)NC=COCCN1 | 208.239 | 45.4795 | -0.4243 | 4 | 1 | 25 | 67.87 |
CN1CC(=C)CN2NC(=O)SC2=N1 | C=C1CN(C)N=C2SC(=O)NN2C1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1CNN=C2SC(=O)NN2C1 | 198.251 | 52.0337 | 0.4324 | 5 | 1 | 23 | 47.94 |
CC1=C2CCC2=C(S1)C(CN)C#C | C#CC(CN)c1sc(C)c2c1CC2 | false | CCC(CC)C1CC(C)C2CCC21 | c1scc2c1CC2 | 191.299 | 57.0924 | 1.83062 | 2 | 1 | 26 | 26.02 |
OCC1=NSN=C1C#CC(=C)C=C | C=CC(=C)C#Cc1nsnc1CO | false | CCC(C)CCC1CCCC1CC | c1cnsn1 | 192.243 | 52.0468 | 1.1241 | 4 | 1 | 21 | 46.01 |
CNC1=NSC=C1C(=C)CCC=C | C=CCCC(=C)c1csnc1NC | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 194.303 | 60.1257 | 3.1642 | 3 | 1 | 27 | 24.92 |
NC1=CN(O)C=C1C1=CC(=N)SN1 | N=c1cc(-c2cn(O)cc2N)[nH]s1 | false | CC1CCC(C2CC(C)CC2C)C1 | N=c1cc(-c2cc[nH]c2)[nH]s1 | 196.235 | 49.5473 | 0.84367 | 5 | 4 | 21 | 90.82 |
CC1C2C=C(OC12C)C1=CC=NS1 | CC1C2C=C(c3ccns3)OC12C | false | CC1C2CC(C3CCCC3)CC12C | C1=C(c2ccns2)OC2CC12 | 193.271 | 52.235 | 2.5388 | 3 | 0 | 24 | 22.12 |
COC(=O)C1CNCC2=C1C=CS2 | COC(=O)C1CNCc2sccc21 | false | CCC(C)C1CCCC2CCCC21 | c1cc2c(s1)CNCC2 | 197.259 | 50.7827 | 1.1079 | 4 | 1 | 24 | 38.33 |
CC1CCNC2=CC=C(S2)C2CN12 | CC1CCNc2ccc(s2)C2CN12 | false | CC1CCCC2CCC(C2)C2CC12 | c1cc2sc1NCCCN1CC21 | 194.303 | 56.3347 | 2.3089 | 3 | 1 | 27 | 15.04 |
CC1(C)C(N)C2=C(OC=O)SC=C12 | CC1(C)c2csc(OC=O)c2C1N | false | CCCC1CCC2C1C(C)C2(C)C | c1scc2c1CC2 | 197.259 | 50.9654 | 1.5743 | 4 | 1 | 24 | 52.32 |
CCCCC1(C=NOS1(=O)=O)C#N | CCCCC1(C#N)C=NOS1(=O)=O | false | CCCCC1(CC)CCCC1(C)C | O=S1(=O)CC=NO1 | 202.235 | 46.3658 | 0.78478 | 5 | 0 | 23 | 79.52 |
CCC1=NN=C(S1)C(CC#C)OC | C#CCC(OC)c1nnc(CC)s1 | false | CCCC(CC)C1CCC(CC)C1 | c1nncs1 | 196.275 | 52.487 | 1.8113 | 4 | 0 | 25 | 35.01 |
CC1=C(CO)C2=C(S1)C(O)C1CN21 | Cc1sc2c(c1CO)N1CC1C2O | false | CCC1C(C)CC2C(C)C3CC3C12 | c1cc2c(s1)CC1CN21 | 197.259 | 51.0726 | 0.78442 | 4 | 2 | 24 | 43.47 |
CCNC(=S)N1CC(C1)S(N)(=O)=O | CCNC(=S)N1CC(S(N)(=O)=O)C1 | false | CCCC(C)C1CC(C(C)(C)C)C1 | C1CNC1 | 223.323 | 54.7429 | -1.1465 | 3 | 2 | 26 | 75.43 |
COC1=NC(=NCCN)C(Cl)=CN1 | COc1nc(=NCCN)c(Cl)c[nH]1 | false | CCCCC1CC(CC)CCC1C | N=c1cc[nH]cn1 | 202.645 | 49.6341 | -0.0689 | 4 | 2 | 24 | 76.29 |
CCC#CCN=C1SC=NN1CC | CCC#CCN=c1scnn1CC | false | CCCCCCC1CCCC1CC | N=c1[nH]ncs1 | 195.291 | 54.275 | 1.2786 | 4 | 0 | 26 | 30.18 |
COC1=CC(CN)=C2NC(=S)NC12 | COC1=CC(CN)=C2NC(=S)NC12 | true | CCC1CC(CC)C2CC(C)CC12 | S=C1NC2=CC=CC2N1 | 197.263 | 53.8298 | -0.4106 | 3 | 3 | 24 | 59.31 |
ClC1=C(N(C=C)C=C1)C(=N)NN=C | C=Cn1ccc(Cl)c1C(=N)NN=C | false | CCCC(C)C1C(C)CCC1CC | c1cc[nH]c1 | 196.641 | 55.3424 | 1.77257 | 3 | 2 | 22 | 53.17 |
CC1=C(C=CC(=NO)S1(=O)=O)C#N | CC1=C(C#N)C=CC(=NO)S1(=O)=O | false | CCC1CCC(CC)C(C)(C)C1C | N=C1C=CC=CS1(=O)=O | 198.203 | 45.5943 | 0.55628 | 5 | 1 | 19 | 90.52 |
CN1C(=C)C2=C(NS1(=O)=O)OC=N2 | C=C1c2ncoc2NS(=O)(=O)N1C | false | CC1C2CCCC2CC(C)(C)C1C | C=C1NS(=O)(=O)Nc2ocnc21 | 201.207 | 45.8425 | 0.2474 | 4 | 1 | 20 | 75.44 |
CC1=COC(NC2COS2(=O)=O)=C1 | Cc1coc(NC2COS2(=O)=O)c1 | false | CC1CCC(CC2CCC2(C)C)C1 | O=S1(=O)OCC1Nc1ccco1 | 203.219 | 45.7275 | 0.68602 | 5 | 1 | 22 | 68.54 |
CC(C=NN1CC1)C1=CSC(N)=N1 | CC(C=NN1CC1)c1csc(N)n1 | false | CC1CCC(C(C)CCC2CC2)C1 | C(Cc1cscn1)=NN1CC1 | 196.279 | 55.0064 | 1.1302 | 5 | 1 | 25 | 54.28 |
NC1C2CC1OC1=C(N2)C=C(N)S1 | Nc1cc2c(s1)OC1CC(N2)C1N | false | CC1CC2CC3CC(CC2C1)C3C | c1cc2c(s1)OC1CC(C1)N2 | 197.263 | 53.1505 | 0.6028 | 5 | 3 | 24 | 73.3 |
CC1=C(Cl)C2=C(N1)C(OC2)C1CO1 | Cc1[nH]c2c(c1Cl)COC2C1CO1 | false | CC1CC2C(C3CC3)CCC2C1C | c1cc2c([nH]1)C(C1CO1)OC2 | 199.637 | 47.8097 | 1.94662 | 2 | 1 | 23 | 37.55 |
CCC(COC)C(C)(O)S(O)(=O)=O | CCC(COC)C(C)(O)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C(C)(C)C | 212.267 | 47.8294 | 0.2553 | 4 | 2 | 29 | 83.83 |
|
NC(=O)C12CC1(O)S(=O)(=O)CCC2 | NC(=O)C12CCCS(=O)(=O)C1(O)C2 | false | CC(C)C12CCCC(C)(C)C1(C)C2 | O=S1(=O)CCCC2CC21 | 205.235 | 44.215 | -1.241 | 4 | 2 | 24 | 97.46 |
CCNC1=C(N)C=C(CC)C=C1Cl | CCNc1c(N)cc(CC)cc1Cl | false | CCCC1C(C)CC(CC)CC1C | c1ccccc1 | 198.697 | 59.4061 | 2.9164 | 2 | 2 | 28 | 38.05 |
OC(C1=CCC(=O)C1)C1=NSN=C1 | O=C1CC=C(C(O)c2cnsn2)C1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C1CC=C(Cc2cnsn2)C1 | 196.231 | 47.1928 | 0.8608 | 5 | 1 | 21 | 63.08 |
CC1=CC(CCN)C2=NC(=N)SN12 | CC1=CC(CCN)c2nc(=N)sn21 | false | CCCC1CC(C)C2CC(C)CC12 | N=c1nc2n(s1)C=CC2 | 196.279 | 52.3181 | 0.73087 | 5 | 2 | 25 | 67.69 |
CC(=O)N1C=CC(=O)CCS1(=O)=O | CC(=O)N1C=CC(=O)CCS1(=O)=O | true | CC1CCC(C(C)C)C(C)(C)CC1 | O=C1C=CNS(=O)(=O)CC1 | 203.219 | 45.0708 | -0.3488 | 4 | 0 | 22 | 71.52 |
ClC1=COC2=C1OC(COC2)C#C | C#CC1COCc2occ(Cl)c2O1 | false | CCC1CCCC2CCC(C)C2C1 | c1cc2c(o1)COCCO2 | 198.605 | 46.623 | 1.8438 | 3 | 0 | 20 | 31.6 |
CC(=C)S(=O)(=O)N1CCCC(=O)O1 | C=C(C)S(=O)(=O)N1CCCC(=O)O1 | false | CC1CCCC(C(C)(C)C(C)C)C1 | O=C1CCCNO1 | 205.235 | 45.7658 | 0.4038 | 4 | 0 | 24 | 63.68 |
CC1C=CNC(=S)N(O)C=CC1C | CC1C=CNC(=S)N(O)C=CC1C | true | CC1CCCC(C)C(C)CCC1C | S=C1NC=CCCC=CN1 | 198.291 | 55.9672 | 1.8653 | 2 | 2 | 27 | 35.5 |
CCNCC1(C)CNC(=S)NC1=N | CCNCC1(C)CNC(=S)NC1=N | true | CCCCC1(C)CCC(C)CC1C | N=C1CCNC(=S)N1 | 200.311 | 58.1138 | 0.05717 | 3 | 4 | 29 | 59.94 |
COC(C)C1=C(C=CS1)C(=O)NO | COC(C)c1sccc1C(=O)NO | false | CCC(C)C1CCCC1C(C)CC | c1ccsc1 | 201.247 | 48.9957 | 1.5745 | 4 | 2 | 24 | 58.56 |
CNS(=O)(=O)COC1=C(C)ON=N1 | CNS(=O)(=O)COc1nnoc1C | false | CCC(C)(C)CCC1CCCC1C | c1conn1 | 207.211 | 42.5095 | -0.73648 | 6 | 1 | 22 | 94.32 |
NC1=CC(Cl)=C2CC(N12)C(=C)CO | C=C(CO)C1Cc2c(Cl)cc(N)n21 | false | CCC(C)C1CC2C(C)CC(C)C12 | c1cc2n(c1)CC2 | 198.653 | 52.8212 | 1.3694 | 3 | 2 | 24 | 51.18 |
CNN=C1NC2CCC(O1)S2(=O)=O | CNN=C1NC2CCC(O1)S2(=O)=O | true | CCCC1CC2CCC(C1)C2(C)C | N=C1NC2CCC(O1)S2(=O)=O | 205.239 | 46.4452 | -1.0426 | 5 | 2 | 24 | 79.79 |
CNC1=C(OCC#C)SC(O)=C1N | C#CCOc1sc(O)c(N)c1NC | false | CCCCC1CC(C)C(C)C1CC | c1ccsc1 | 198.247 | 54.2709 | 1.0896 | 5 | 3 | 23 | 67.51 |
CC(O)C(=NN)C1C=COS1(=O)=O | CC(O)C(=NN)C1C=COS1(=O)=O | true | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CC=CO1 | 206.223 | 46.236 | -1.0758 | 6 | 2 | 23 | 101.98 |
CC(C#C)C1CNCC1NC(N)=S | C#CC(C)C1CNCC1NC(N)=S | false | CCC(C)C1CCCC1CC(C)C | C1CCNC1 | 197.307 | 58.0658 | -0.3231 | 2 | 3 | 28 | 50.08 |
O=C1CC2CC11C(O2)=CNS1(=O)=O | O=C1CC2CC13C(=CNS3(=O)=O)O2 | false | CC1CC2CC3CCC(C)(C)C13C2 | O=C1CC2CC13C(=CNS3(=O)=O)O2 | 201.203 | 41.9835 | -0.7387 | 4 | 1 | 20 | 72.47 |
CCCOCCC1=CC(C)=C(O)S1 | CCCOCCc1cc(C)c(O)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 200.303 | 55.5348 | 2.73122 | 3 | 1 | 29 | 29.46 |
O=COCCS(=O)(=O)C(C=O)C#C | C#CC(C=O)S(=O)(=O)CCOC=O | false | CCCCCC(C)(C)C(CC)CC | 204.203 | 44.4878 | -1.2251 | 5 | 0 | 21 | 77.51 |
|
CC12CCN1S(=O)(=O)C=CC21CN1 | CC12CCN1S(=O)(=O)C=CC21CN1 | true | CC1(C)CCC2(CC2)C2(C)CCC12 | O=S1(=O)C=CC2(CN2)C2CCN21 | 200.263 | 48.5215 | -0.3501 | 3 | 1 | 25 | 59.32 |
CC=CC1=CS(=O)(=O)C(=C)C2CN12 | C=C1C2CN2C(C=CC)=CS1(=O)=O | false | CCCC1CC(C)(C)C(C)C2CC12 | C=C1C2CN2C=CS1(=O)=O | 197.259 | 51.4508 | 1.0302 | 3 | 0 | 24 | 37.15 |
OC1=C2CS(=O)(=O)NC(=O)N2N=C1 | O=C1NS(=O)(=O)Cc2c(O)cnn21 | false | CC1CC(C)(C)CC2C(C)CCC12 | O=C1NS(=O)(=O)Cc2ccnn21 | 203.179 | 40.4453 | -1.0102 | 6 | 2 | 18 | 101.29 |
NC=C1C=NC2=C1C(=O)S(=O)(=O)O2 | NC=C1C=NC2=C1C(=O)S(=O)(=O)O2 | true | CCC1CCC2CC(C)(C)C(C)C12 | C=C1C=NC2=C1C(=O)S(=O)(=O)O2 | 200.175 | 42.8002 | -0.9884 | 6 | 1 | 17 | 98.82 |
CCC(=NC1=C(O)SN=C1)N(C)C | CCC(=Nc1cnsc1O)N(C)C | false | CCC(CC1CCCC1C)C(C)C | c1cnsc1 | 199.279 | 54.8518 | 1.8503 | 4 | 1 | 26 | 48.72 |
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