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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC2=C(S1)C(C)(N)CNC=N2 | Cc1cc2c(s1)C(C)(N)CNC=N2 | false | CC1CC2CCCCC(C)(C)C2C1 | C1=Nc2ccsc2CCN1 | 195.291 | 56.7501 | 1.49342 | 4 | 2 | 26 | 50.41 |
CC(=C)N1C=NC2=CSC=C2C=N1 | C=C(C)N1C=Nc2cscc2C=N1 | false | CC(C)C1CCC2CCCC2CC1 | C1=NNC=Nc2cscc21 | 191.259 | 56.718 | 2.591 | 4 | 0 | 22 | 27.96 |
CONC(=N)C(=C)C1=CSC(=O)O1 | C=C(C(=N)NOC)c1csc(=O)o1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1occs1 | 200.219 | 49.7604 | 0.84277 | 5 | 2 | 21 | 75.32 |
COCCC1(NS(=O)(=O)C1N)C=C | C=CC1(CCOC)NS(=O)(=O)C1N | false | CCCCC1(CC)CC(C)(C)C1C | O=S1(=O)CCN1 | 206.267 | 49.4519 | -0.8345 | 4 | 2 | 27 | 81.42 |
OC1CCC11OC2=C(C=NS2)C1=O | O=C1c2cnsc2OC12CCC2O | false | CC1CCC12CC1CCCC1C2C | O=C1c2cnsc2OC12CCC2 | 197.215 | 45.0443 | 0.6117 | 5 | 1 | 20 | 59.42 |
NC(=S)NC1C2NC3=CNC=C3C12 | NC(=S)NC1C2Nc3c[nH]cc3C12 | false | CC(C)CC1C2CC3CCCC3C12 | c1[nH]cc2c1NC1CC21 | 194.263 | 54.6535 | 0.1078 | 2 | 4 | 23 | 65.87 |
C=C1N=CNS(=O)(=O)C=C1CC#N | C=C1N=CNS(=O)(=O)C=C1CC#N | true | CCCC1CC(C)(C)CCCC1C | C=C1C=CS(=O)(=O)NC=N1 | 197.219 | 48.0005 | 0.25898 | 4 | 1 | 20 | 82.32 |
NC12CCC3C(C1)N3C1=NSC=C21 | NC12CCC3C(C1)N3c1nscc12 | false | CC12CCC3C(C1)C3C1CCCC12 | c1snc2c1C1CCC3C(C1)N23 | 193.275 | 51.8854 | 1.0518 | 4 | 1 | 24 | 41.92 |
NC1=C2COC2=C2SC=CC2=C1O | Nc1c2c(c3sccc3c1O)OC2 | false | CC1C(C)C2CCC2C2CCCC12 | c1cc2ccc3c(c2s1)OC3 | 193.227 | 52.2342 | 2.0815 | 4 | 2 | 20 | 55.48 |
CC1CC1C=C1OCC2=C1N=CS2 | CC1CC1C=C1OCc2scnc21 | false | CC1CC1CC1CCC2CCCC21 | C(=C1OCc2scnc21)C1CC1 | 193.271 | 52.151 | 2.6702 | 3 | 0 | 24 | 22.12 |
CC=NOC1=C(O)C2=C(O1)SN=C2 | CC=NOc1oc2sncc2c1O | false | CCCCC1CC2CCCC2C1C | c1cc2cnsc2o1 | 198.203 | 48.3448 | 1.9794 | 6 | 1 | 19 | 67.85 |
CC(O)C1NCC(C)=C1S(C)(=O)=O | CC1=C(S(C)(=O)=O)C(C(C)O)NC1 | false | CC(C)C1CCC(C)C1C(C)(C)C | C1=CCNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
C=C1CN=C2CC3=CSN=C3N2C1 | C=C1CN=C2Cc3csnc3N2C1 | false | CC1CCC2CC3CCCC3C2C1 | C=C1CN=C2Cc3csnc3N2C1 | 191.259 | 54.606 | 1.4739 | 4 | 0 | 22 | 28.49 |
CC1NCC11CN(CCO1)C(N)=S | CC1NCC12CN(C(N)=S)CCO2 | false | CC(C)C1CCCC2(CCC2C)C1 | C1COC2(CN1)CNC2 | 201.295 | 54.5061 | -0.7073 | 3 | 2 | 28 | 50.52 |
NC1=C2C3CCC3S(=O)(=O)N2C=C1 | Nc1ccn2c1C1CCC1S2(=O)=O | false | CC1CCC2C1C1CCC1C2(C)C | O=S1(=O)C2CCC2c2cccn21 | 198.247 | 48.9252 | 0.5078 | 4 | 1 | 23 | 65.09 |
NC1C2=NSC(N)=C2C(=O)OC1=C | C=C1OC(=O)c2c(nsc2N)C1N | false | CC1CC(C)C2C(C)CCC2C1C | C=C1Cc2nscc2C(=O)O1 | 197.219 | 48.0103 | 0.4092 | 6 | 2 | 20 | 91.23 |
CC1C2NN3C(=N)SC(CO)=C3C12 | CC1C2Nn3c(c(CO)sc3=N)C12 | false | CCC1CC(C)C2CC3C(C)C3C12 | N=c1scc2n1NC1CC21 | 197.263 | 49.1402 | 0.18037 | 5 | 3 | 24 | 61.04 |
[O-][N+](=O)C1=CC(C#C)=C(CC#C)S1 | C#CCc1sc([N+](=O)[O-])cc1C#C | false | CCCC1CC(C(C)C)CC1CC | c1ccsc1 | 191.211 | 51.4454 | 1.8133 | 3 | 0 | 18 | 43.14 |
CC12OC11C=NOCC1NS2(=O)=O | CC12OC13C=NOCC3NS2(=O)=O | false | CC1(C)CC2CCCCC23CC13C | O=S1(=O)NC2CON=CC23OC31 | 204.207 | 42.5085 | -1.2108 | 5 | 1 | 21 | 80.29 |
NC=CC=NOS(=O)(=O)CCCO | NC=CC=NOS(=O)(=O)CCCO | true | CCCCCCC(C)(C)CCCC | 208.239 | 48.394 | -0.8266 | 6 | 2 | 25 | 101.98 |
|
ON=CC1=CSC(OCCC=C)=N1 | C=CCCOc1nc(C=NO)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 198.247 | 51.8035 | 1.9061 | 5 | 1 | 23 | 54.71 |
O=S1(=O)CC23OCC(O2)C2CC32N1 | O=S1(=O)CC23OCC(O2)C2CC23N1 | false | CC1(C)CC23CCC(C2)C2CC23C1 | O=S1(=O)CC23OCC(O2)C2CC23N1 | 203.219 | 41.3165 | -1.1966 | 4 | 1 | 22 | 64.63 |
NS(=O)(=O)N1NCC(=C)C2C(O)C12 | C=C1CNN(S(N)(=O)=O)C2C(O)C12 | false | CC1CCC(C(C)(C)C)C2C(C)C12 | C=C1CNNC2CC12 | 205.239 | 45.3737 | -2.0744 | 4 | 3 | 24 | 95.66 |
CC(=O)S(=O)(=O)CC=CC1CCC1 | CC(=O)S(=O)(=O)CC=CC1CCC1 | true | CC(C)C(C)(C)CCCC1CCC1 | C1CCC1 | 202.275 | 50.9488 | 1.304 | 3 | 0 | 27 | 51.21 |
CCN1CC2OS(=O)(=O)N(O)CC12 | CCN1CC2OS(=O)(=O)N(O)CC21 | false | CCC1CC2CC(C)(C)C(C)CC12 | O=S1(=O)NCC2NCC2O1 | 208.239 | 43.3203 | -0.9747 | 5 | 1 | 25 | 70.08 |
CC(=CC(C)(C=C)S(C)(=O)=O)C#C | C#CC(C)=CC(C)(C=C)S(C)(=O)=O | false | CCC(C)CC(C)(CC)C(C)(C)C | 198.287 | 56.0358 | 1.5552 | 2 | 0 | 27 | 34.14 |
|
CC1=COS(=O)(=O)C2COCC2C1 | CC1=COS(=O)(=O)C2COCC2C1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)OC=CCC2COCC21 | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
CC1=CCC=NNC(=S)N1CCO | CC1=CCC=NNC(=S)N1CCO | true | CCCC1C(C)CCCCCC1C | S=C1NC=CCC=NN1 | 199.279 | 56.3915 | 0.4485 | 3 | 2 | 26 | 47.86 |
CC(C)C12CC(C1)S(=O)(=O)C(=O)O2 | CC(C)C12CC(C1)S(=O)(=O)C(=O)O2 | true | CC(C)C12CC(C)C(C)(C)C(C1)C2 | O=C1OC2CC(C2)S1(=O)=O | 204.247 | 45.9918 | 1.1086 | 4 | 0 | 25 | 60.44 |
CCS(=O)(=O)C(OC)OC1CCC1 | CCS(=O)(=O)C(OC)OC1CCC1 | true | CCC(CC1CCC1)C(C)(C)CC | C1CCC1 | 208.279 | 48.9818 | 0.9202 | 4 | 0 | 29 | 52.6 |
CC(C)(C)C1=C2C(CC2=CS1)C=O | CC(C)(C)c1scc2c1C(C=O)C2 | false | CCC1CC2CCC(C(C)(C)C)C12 | c1scc2c1CC2 | 194.299 | 55.528 | 2.8842 | 2 | 0 | 27 | 17.07 |
C=CC12OC1COC2C1=NSN=N1 | C=CC12OC1COC2c1nnsn1 | false | CCC12CC1CCC2C1CCCC1 | C1OC(c2nnsn2)C2OC12 | 197.219 | 44.198 | 0.328 | 6 | 0 | 20 | 60.43 |
NC(=S)N1C2CC1(CC1CC21)C=C | C=CC12CC3CC3C(C1)N2C(N)=S | false | CCC12CC3CC3C(C1)C2C(C)C | C1C2CC(N2)C2CC12 | 194.303 | 56.1714 | 1.2689 | 1 | 1 | 27 | 29.26 |
CC=C1CC2=NN(C)SC2=NN=C1 | CC=C1C=NN=C2SN(C)N=C2C1 | false | CCC1CCCC2CC(C)CC2C1 | C=C1C=NN=C2SNN=C2C1 | 194.263 | 57.09 | 1.6703 | 5 | 0 | 23 | 40.32 |
CC=COC1C(=C)CN(N)S1(=O)=O | C=C1CN(N)S(=O)(=O)C1OC=CC | false | CCCCC1C(C)CC(C)C1(C)C | C=C1CNS(=O)(=O)C1 | 204.251 | 48.6402 | -0.062 | 4 | 1 | 25 | 72.63 |
CN=C(C)N1C=C(Cl)C(=C1)[N+]([O-])=O | CN=C(C)n1cc(Cl)c([N+](=O)[O-])c1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 201.613 | 50.5274 | 1.946 | 4 | 0 | 21 | 60.43 |
CN1CCC2(CCOCC2)S1(=O)=O | CN1CCC2(CCOCC2)S1(=O)=O | true | CC1CCC2(CCCCC2)C1(C)C | O=S1(=O)NCCC12CCOCC2 | 205.279 | 48.9508 | 0.2009 | 3 | 0 | 28 | 46.61 |
OCC1=NSC(C=C(C=O)C#C)=N1 | C#CC(C=O)=Cc1nc(CO)ns1 | false | CCC(CC)CC1CCC(CC)C1 | c1ncsn1 | 194.215 | 48.7058 | 0.2459 | 5 | 1 | 19 | 63.08 |
CON=C1OC=C(S1)C1CNC1C | CON=c1occ(C2CNC2C)s1 | false | CCCC1CCC(C2CCC2C)C1 | N=c1occ(C2CNC2)s1 | 200.263 | 49.3627 | 0.8785 | 5 | 1 | 25 | 46.76 |
OC1=CSN2C(CC(=N)N=C12)C=O | N=C1CC(C=O)N2SC=C(O)C2=N1 | false | CCC1CC(C)CC2C(C)CCC12 | N=C1CCN2SC=CC2=N1 | 197.219 | 49.7725 | 0.69657 | 5 | 2 | 20 | 76.75 |
NC1=NC=C(S1)C1=C2CCC2=NN1 | Nc1ncc(-c2[nH]nc3c2CC3)s1 | false | CC1CCC(C2CCC3CCC32)C1 | c1ncc(-c2[nH]nc3c2CC3)s1 | 192.247 | 51.5161 | 1.214 | 4 | 2 | 21 | 67.59 |
ON=CCC1=NNC2CC1S2(=O)=O | O=S1(=O)C2CC1C(CC=NO)=NN2 | false | CCCCC1CCC2CC1C2(C)C | O=S1(=O)C2C=NNC1C2 | 203.223 | 46.579 | -0.6911 | 6 | 2 | 22 | 91.12 |
NC(=N)CC1CNC(=S)NC2CC12 | N=C(N)CC1CNC(=S)NC2CC12 | false | CC(C)CC1CCC(C)CC2CC12 | S=C1NCCC2CC2N1 | 198.295 | 55.6525 | -0.20513 | 2 | 4 | 27 | 73.93 |
CC1=NC(C=N)=C(NN1)S(C)(=O)=O | CC1=NC(C=N)=C(S(C)(=O)=O)NN1 | false | CCC1CC(C)CCC1C(C)(C)C | C1=CNNC=N1 | 202.239 | 50.0339 | -0.62413 | 6 | 3 | 23 | 94.41 |
O=S1(=O)C=CC(CC#C)N1N1CC1 | C#CCC1C=CS(=O)(=O)N1N1CC1 | false | CCCC1CCC(C)(C)C1C1CC1 | O=S1(=O)C=CCN1N1CC1 | 198.247 | 48.7098 | -0.232 | 3 | 0 | 23 | 40.39 |
CC1CC2CC2C1C(O)S(O)(=O)=O | CC1CC2CC2C1C(O)S(=O)(=O)O | false | CC1CC2CC2C1C(C)C(C)(C)C | C1CC2CC2C1 | 206.263 | 46.4234 | 0.4847 | 3 | 2 | 27 | 74.6 |
CN(C(N)=S)C1=COC(CCN)C1 | CN(C(N)=S)C1=COC(CCN)C1 | true | CCCC1CCC(C(C)C(C)C)C1 | C1=COCC1 | 201.295 | 55.7928 | 0.1409 | 3 | 2 | 28 | 64.51 |
CC1C(C)=CC2=C(C=C(O)S2)C1=C | C=C1c2cc(O)sc2C=C(C)C1C | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1CC=Cc2sccc21 | 192.283 | 57.8328 | 3.5199 | 2 | 1 | 25 | 20.23 |
CCC(C#C)=C1CN(C)C(=S)N1N | C#CC(CC)=C1CN(C)C(=S)N1N | false | CCC(CC)C1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 195.291 | 57.4044 | 0.6897 | 2 | 1 | 26 | 32.5 |
CCCC1=NSC(CON=CC)=C1 | CC=NOCc1cc(CCC)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 198.291 | 55.064 | 2.6179 | 4 | 0 | 27 | 34.48 |
CS(=O)(=O)CCOC1=COC=CC1 | CS(=O)(=O)CCOC1=COC=CC1 | true | CC(C)(C)CCCC1CCCCC1 | C1=COC=CC1 | 204.247 | 48.5878 | 0.823 | 4 | 0 | 25 | 52.6 |
CC1(C#C)C2C(C=O)N1CS2(=O)=O | C#CC1(C)C2C(C=O)N1CS2(=O)=O | false | CCC1C2CC(C)(C)C1C2(C)CC | O=S1(=O)CN2CC1C2 | 199.231 | 46.5038 | -0.9841 | 4 | 0 | 22 | 54.45 |
C=CCN1CC(=NOS1(=O)=O)C#C | C#CC1=NOS(=O)(=O)N(CC=C)C1 | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)NCC=NO1 | 200.219 | 48.0428 | -0.2614 | 4 | 0 | 21 | 58.97 |
CC1CNCCCC(O1)S(N)(=O)=O | CC1CNCCCC(S(N)(=O)=O)O1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1CCOCCNC1 | 208.283 | 49.5459 | -0.6105 | 4 | 2 | 29 | 81.42 |
C=CC1CNNC(=S)NC(C1)C=C | C=CC1CNNC(=S)NC(C=C)C1 | false | CCC1CCCC(C)CC(CC)C1 | S=C1NCCCCNN1 | 197.307 | 59.1611 | 0.7156 | 2 | 3 | 28 | 36.09 |
CC1=C2C3CCC4CC(N34)C2=NS1 | Cc1snc2c1C1CCC3CC2N31 | false | CC1CCC2C3CC4CCC(C12)C43 | c1snc2c1C1CCC3CC2N31 | 192.287 | 51.811 | 2.41542 | 3 | 0 | 25 | 16.13 |
CC1=C(C)C2=CC=CC(Cl)=C2NN1 | CC1=C(C)c2cccc(Cl)c2NN1 | false | CC1CCC2C(C)CCCC2C1C | C1=Cc2ccccc2NN1 | 194.665 | 56.4784 | 3.021 | 2 | 2 | 24 | 24.06 |
CC=C1CC=CN(N=CC1)C(N)=S | CC=C1CC=CN(C(N)=S)N=CC1 | false | CCC1CCCC(C(C)C)CCC1 | C=C1CC=CNN=CC1 | 195.291 | 59.2474 | 1.7716 | 2 | 1 | 26 | 41.62 |
NC1=CS(=O)(=O)CC(O)C11CCN1 | NC1=CS(=O)(=O)CC(O)C12CCN2 | false | CC1CC(C)(C)CC(C)C12CCC2 | O=S1(=O)C=CC2(CCN2)CC1 | 204.251 | 47.4147 | -1.6921 | 5 | 3 | 25 | 92.42 |
NC(=O)C1=CC=C(S1)C=CC1CC1 | NC(=O)c1ccc(C=CC2CC2)s1 | false | CC(C)C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1cccs1 | 193.271 | 54.5949 | 2.2702 | 2 | 1 | 24 | 43.09 |
CCC=CC(C)CS(=O)(=O)C#CC | CC#CS(=O)(=O)CC(C)C=CCC | false | CCCCC(C)CC(C)(C)CCC | 200.303 | 55.8318 | 1.9843 | 2 | 0 | 29 | 34.14 |
|
CC(CN)CCN=C1NC=C(O)S1 | CC(CN)CCN=c1[nH]cc(O)s1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ccs1 | 201.295 | 53.5999 | 0.6674 | 4 | 3 | 28 | 74.4 |
CNS(=O)(=O)NC1=CC(=C)C=CO1 | C=C1C=COC(NS(=O)(=O)NC)=C1 | false | CCC(C)(C)CC1CCCC(C)C1 | C=C1C=COC=C1 | 202.235 | 48.5632 | -0.0183 | 3 | 2 | 23 | 67.43 |
OCC1(CCN2C(=O)SC=C12)C#C | C#CC1(CO)CCn2c1csc2=O | false | CCC1(CC)CCC2C(C)CCC21 | O=c1scc2n1CCC2 | 195.243 | 50.7928 | 0.1768 | 4 | 1 | 22 | 42.23 |
COC=C1COC=CN(C)C(=S)N1 | COC=C1COC=CN(C)C(=S)N1 | true | CCCC1CCCCC(C)C(C)C1 | C=C1COC=CNC(=S)N1 | 200.263 | 53.6807 | 0.7819 | 3 | 1 | 25 | 33.73 |
ClC1=CC(=O)ON=C1C1COC=C1 | O=c1cc(Cl)c(C2C=COC2)no1 | false | CC1CCC(C2CCCC2)C(C)C1 | O=c1ccc(C2C=COC2)no1 | 199.593 | 45.616 | 1.3157 | 4 | 0 | 19 | 52.33 |
O=S1(=O)C=CNCCC2=NC1=NS2 | O=S1(=O)C=CNCCc2nc1ns2 | false | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)C=CNCCc2nc1ns2 | 217.275 | 47.9415 | -0.0713 | 6 | 1 | 20 | 71.95 |
OC1(CCNC1)S(=O)(=O)C1CCO1 | O=S(=O)(C1CCO1)C1(O)CCNC1 | false | CC1(C(C)(C)C2CCC2)CCCC1 | O=S(=O)(C1CCNC1)C1CCO1 | 207.251 | 45.7133 | -1.1705 | 5 | 2 | 26 | 75.63 |
CN(C)C1=CC(Cl)=C(CCN)N1O | CN(C)c1cc(Cl)c(CCN)n1O | false | CCCC1C(C)CC(C(C)C)C1C | c1cc[nH]c1 | 203.673 | 53.7119 | 0.946 | 4 | 2 | 27 | 54.42 |
C=C1CNC(=S)NCCC1C1CC1 | C=C1CNC(=S)NCCC1C1CC1 | true | CC1CCCC(C2CC2)C(C)CC1 | C=C1CNC(=S)NCCC1C1CC1 | 196.319 | 58.5744 | 1.4366 | 1 | 2 | 29 | 24.06 |
N=C1N(SN=C1C1CO1)C=CC=O | N=c1c(C2CO2)nsn1C=CC=O | false | CCCCC1CCC(C2CC2)C1C | N=c1[nH]snc1C1CO1 | 197.219 | 46.0457 | 0.16497 | 6 | 1 | 20 | 71.27 |
CC1=C2N(SC3=C2CC=CO3)N=N1 | Cc1nnn2sc3c(c12)CC=CO3 | false | CC1CCC2CC3CCCCC3C12 | C1=COc2sn3nncc3c2C1 | 193.231 | 49.073 | 1.54782 | 5 | 0 | 20 | 39.42 |
CCC(=C)N1N=NC2=CSC(C)=C12 | C=C(CC)n1nnc2csc(C)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1scc2[nH]nnc12 | 193.275 | 55.763 | 2.68192 | 4 | 0 | 24 | 30.71 |
O=S1(=O)OC=CC2CN=CNN=C12 | O=S1(=O)OC=CC2CN=CNN=C21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)OC=CC2CN=CNN=C21 | 201.207 | 46.5645 | -0.5787 | 6 | 1 | 20 | 80.12 |
CN1NC(=CN=O)S(=O)(=O)C=C1C | CC1=CS(=O)(=O)C(=CN=O)NN1C | false | CCCC1CC(C)C(C)CC1(C)C | C=C1NNC=CS1(=O)=O | 203.223 | 47.4535 | 0.2778 | 6 | 1 | 22 | 78.84 |
CC(C)C=CCNC(C)S(C)(=O)=O | CC(C)C=CCNC(C)S(C)(=O)=O | true | CC(C)CCCCC(C)C(C)(C)C | 205.323 | 56.2865 | 1.1788 | 3 | 1 | 32 | 46.17 |
|
O=C1NC(=NN1C1=CC=CS1)C#N | N#Cc1nn(-c2cccs2)c(=O)[nH]1 | false | CCC1CC(C)C(C2CCCC2)C1 | O=c1[nH]cnn1-c1cccs1 | 192.203 | 46.7767 | 0.49378 | 5 | 1 | 17 | 74.47 |
COCC(C)(C#C)S(=O)(=O)NC=N | C#CC(C)(COC)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)(CC)CCC | 204.251 | 49.9532 | -0.44883 | 4 | 2 | 25 | 79.25 |
|
COCC1COS(=O)(=O)C2CNC12 | COCC1COS(=O)(=O)C2CNC12 | true | CCCC1CCC(C)(C)C2CCC12 | O=S1(=O)OCCC2NCC21 | 207.251 | 45.8165 | -1.0506 | 5 | 1 | 26 | 64.63 |
CCC1C2C3CN3C(=S)NN=CN12 | CCC1C2C3CN3C(=S)NN=CN12 | true | CCC1C2CCCC(C)C3CC3C12 | S=C1NN=CN2CC2C2CN12 | 196.279 | 54.4257 | -0.0352 | 3 | 1 | 25 | 30.41 |
CC=CC1=C(SC(=O)N1)C(O)C#N | CC=Cc1[nH]c(=O)sc1C(O)C#N | false | CCCC1CC(C)CC1C(C)CC | O=c1[nH]ccs1 | 196.231 | 50.2205 | 1.02648 | 4 | 2 | 21 | 76.88 |
O=S1(=O)OC2CNN=C2C(=C1)C#N | N#CC1=CS(=O)(=O)OC2CNN=C12 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)C=CC2=NNCC2O1 | 199.191 | 42.9265 | -0.91832 | 6 | 1 | 18 | 91.55 |
CC1CCC2=C(Cl)C(ON2)=NOC1 | CC1CCC2=C(Cl)C(=NOC1)ON2 | false | CC1CCCC2CCC(CC1)C2C | C1=C2CCCCON=C1ON2 | 202.641 | 48.8847 | 1.7316 | 4 | 1 | 24 | 42.85 |
O=CCC1COC2=C1S(=O)(=O)N=C2 | O=CCC1COC2=C1S(=O)(=O)N=C2 | true | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)N=CC2=C1CCO2 | 201.203 | 44.5608 | -0.1524 | 4 | 0 | 20 | 72.8 |
NC(=S)NNC12CNC1C=COC2 | NC(=S)NNC12CNC1C=COC2 | true | CC(C)CCC12CCCCC1CC2 | C1=CC2NCC2CO1 | 200.267 | 52.6705 | -1.4213 | 4 | 4 | 25 | 71.34 |
O=CC1=C2CS(=O)(=O)CC2C(=O)C1 | O=CC1=C2CS(=O)(=O)CC2C(=O)C1 | true | CCC1CC(C)C2CC(C)(C)CC12 | O=C1CC=C2CS(=O)(=O)CC12 | 200.215 | 44.8578 | -0.5007 | 4 | 0 | 21 | 68.28 |
CN(O)C1=NOS(=O)(=O)C1=C(C)C | CC(C)=C1C(N(C)O)=NOS1(=O)=O | false | CC(C)C1CCC(C)(C)C1C(C)C | C=C1C=NOS1(=O)=O | 206.223 | 45.3633 | 0.2748 | 6 | 1 | 23 | 79.2 |
CC1=CN=C2CNS(=O)(=O)NN=C12 | CC1=CN=C2CNS(=O)(=O)NN=C12 | true | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)NCC2=NC=CC2=NN1 | 200.223 | 48.6852 | -0.8616 | 4 | 2 | 21 | 82.92 |
CNCC1=C(N)C(=NS1)N1CC1C | CNCc1snc(N2CC2C)c1N | false | CCCC1CCC(C2CC2C)C1C | c1cc(N2CC2)ns1 | 198.295 | 56.0981 | 0.6532 | 5 | 2 | 27 | 53.95 |
CCC(C(C)NC)N(N)C(=S)NO | CCC(C(C)NC)N(N)C(=S)NO | true | CCC(C)C(C)C(CC)C(C)CC | 206.315 | 56.1473 | -0.1877 | 4 | 4 | 31 | 73.55 |
|
OCCC1(CC=CO1)S(=O)(=O)CO | O=S(=O)(CO)C1(CCO)CC=CO1 | false | CCCC1(C(C)(C)CC)CCCC1 | C1=COCC1 | 208.235 | 45.2814 | -0.6363 | 5 | 2 | 25 | 83.83 |
N=C1NCC=CCC1C1=NN=CS1 | N=C1NCC=CCC1c1nncs1 | false | CC1CCCCCC1C1CCCC1 | N=C1NCC=CCC1c1nncs1 | 194.263 | 52.1364 | 1.14847 | 4 | 2 | 23 | 61.66 |
NC(=S)N1C=C(C=CC#C)C2CN12 | C#CC=CC1=CN(C(N)=S)N2CC12 | false | CCCCC1CC(C(C)C)C2CC12 | C1=CC2CN2N1 | 191.259 | 55.1744 | 0.2181 | 2 | 1 | 22 | 32.27 |
NC1=CC2=C(S1)C(O)=C(S2)C1CO1 | Nc1cc2sc(C3CO3)c(O)c2s1 | false | CC1CC2CC(C3CC3)C(C)C2C1 | c1cc2sc(C3CO3)cc2s1 | 213.283 | 54.4722 | 2.3219 | 5 | 2 | 20 | 58.78 |
N=C1NNCCC2=C(N=CS2)C#C1 | N=C1C#Cc2ncsc2CCNN1 | false | CC1CCCCC2CCCC2CC1 | N=C1C#Cc2ncsc2CCNN1 | 192.247 | 51.5611 | 0.12217 | 4 | 3 | 21 | 60.8 |
N=CN1C=CC=CN2SC(C=C2)=N1 | N=CN1C=CC=CN2C=CC(=N1)S2 | false | CCC1CCCCC2CCC(C1)C2 | C1=CNN=C2C=CN(C=C1)S2 | 192.247 | 54.9077 | 1.72747 | 4 | 1 | 21 | 42.69 |
C1C2N1CC1OCC21C1=NN=CS1 | c1nnc(C23COC2CN2CC23)s1 | false | C1CCC(C23CCC2CC2CC23)C1 | c1nnc(C23COC2CN2CC23)s1 | 195.247 | 46.688 | -0.1275 | 5 | 0 | 22 | 38.02 |
OCC1CC(CS1(=O)=O)(C#C)C#C | C#CC1(C#C)CC(CO)S(=O)(=O)C1 | false | CCC1CC(CC)(CC)CC1(C)C | O=S1(=O)CCCC1 | 198.243 | 49.3766 | -0.5814 | 3 | 1 | 23 | 54.37 |
OC1(CC1)S(=O)(=O)N(CC=C)C=N | C=CCN(C=N)S(=O)(=O)C1(O)CC1 | false | CCCC(CC)C(C)(C)C1(C)CC1 | C1CC1 | 204.251 | 48.7903 | -0.10633 | 4 | 2 | 25 | 81.46 |
O=S1(=O)C2CN2CC2=NNCCC12 | O=S1(=O)C2CCNN=C2CN2CC21 | false | CC1(C)C2CCCCC2CC2CC21 | O=S1(=O)C2CCNN=C2CN2CC21 | 201.251 | 48.1235 | -1.2256 | 5 | 1 | 24 | 61.54 |
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