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(N)COC=CC1OS(N)(=O)=O | CC1(N)COC=CC1OS(N)(=O)=O | true | CC(C)(C)CC1CCCCC1(C)C | C1=COCCC1 | 208.239 | 45.6646 | -1.1636 | 5 | 2 | 25 | 104.64 |
C#CC1CCC2=NSC(S2)=NOC1 | C#CC1CCC2=NSC(=NOC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1CCC2=NSC(=NOC1)S2 | 212.299 | 57.561 | 2.1107 | 5 | 0 | 21 | 33.95 |
CC1CC11CNC2=CSC=C2C1=C | C=C1c2cscc2NCC12CC2C | false | CC1CC12CCC1CCCC1C2C | C=C1c2cscc2NCC12CC2 | 191.299 | 58.0567 | 3.213 | 2 | 1 | 26 | 12.03 |
CCOC=CN(C(N)=S)C(=N)CC | CCOC=CN(C(=N)CC)C(N)=S | false | CCCCCC(C(C)C)C(C)CC | 201.295 | 57.4081 | 1.42697 | 3 | 2 | 28 | 62.34 |
|
CC1CS(=O)(=O)NC(=CC=C)C=C1 | C=CC=C1C=CC(C)CS(=O)(=O)N1 | false | CCCC1CCC(C)CC(C)(C)C1 | C=C1C=CCCS(=O)(=O)N1 | 199.275 | 53.5065 | 1.1816 | 2 | 1 | 26 | 46.17 |
NCC1=C2COS(=O)(=O)CC2=CS1 | NCc1scc2c1COS(=O)(=O)C2 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)Cc2cscc2CO1 | 219.287 | 49.6232 | 0.5668 | 5 | 1 | 22 | 69.39 |
CC1C2CNC2CC(=O)CS1(=O)=O | CC1C2CNC2CC(=O)CS1(=O)=O | true | CC1CC2CCC2C(C)C(C)(C)C1 | O=C1CC2NCC2CS(=O)(=O)C1 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 63.24 |
CN1N=C2SNC=C2C(C)(C)C1=O | CN1N=C2SNC=C2C(C)(C)C1=O | true | CC1CC2CCCC2C(C)(C)C1C | O=C1CC2=CNSC2=NN1 | 197.263 | 52.7957 | 0.9334 | 4 | 1 | 24 | 44.7 |
NC1C2C=CCON2S(=O)(=O)C1=C | C=C1C(N)C2C=CCON2S1(=O)=O | false | CC1C2CCCCC2C(C)(C)C1C | C=C1CC2C=CCON2S1(=O)=O | 202.235 | 46.7542 | -0.6572 | 4 | 1 | 23 | 72.63 |
CS(=O)(=O)N1OCCC(C=C)C1=O | C=CC1CCON(S(C)(=O)=O)C1=O | false | CCC1CCCC(C(C)(C)C)C1C | O=C1CCCON1 | 205.235 | 45.9458 | -0.0879 | 4 | 0 | 24 | 63.68 |
CNS(=O)(=O)OCCN1C=CN=C1 | CNS(=O)(=O)OCCn1ccnc1 | false | CCC(C)(C)CCCC1CCCC1 | c1c[nH]cn1 | 205.239 | 46.1585 | -0.6361 | 5 | 1 | 24 | 73.22 |
O=S(=O)(CC#N)C1C2CC1C=CO2 | N#CCS(=O)(=O)C1C2C=COC1C2 | false | CCCC(C)(C)C1C2CCCC1C2 | C1=CC2CC(C2)O1 | 199.231 | 45.3078 | 0.22578 | 4 | 0 | 22 | 67.16 |
NC(=CC#N)N=C1NS(=O)(=O)CO1 | N#CC=C(N)N=C1NS(=O)(=O)CO1 | false | CCCC(C)CC1CCC(C)(C)C1 | N=C1NS(=O)(=O)CO1 | 202.195 | 43.3259 | -1.42682 | 6 | 2 | 19 | 117.57 |
CCN1CC(OC)C2=CSN=C2N1 | CCN1CC(OC)c2csnc2N1 | false | CCC1CC(CC)C2CCCC2C1 | c1snc2c1CCNN2 | 199.279 | 52.7337 | 1.493 | 5 | 1 | 26 | 37.39 |
NS(=O)(=O)CC1CNCC=CC1O | NS(=O)(=O)CC1CNCC=CC1O | true | CC1CCCCCC1CC(C)(C)C | C1=CCNCCC1 | 206.267 | 49.4807 | -1.5886 | 4 | 3 | 27 | 92.42 |
CCC1CCC(C)N(N1C)C(N)=S | CCC1CCC(C)N(C(N)=S)N1C | false | CCC1CCC(C)C(C(C)C)C1C | C1CCNNC1 | 201.339 | 59.1624 | 1.3397 | 2 | 1 | 32 | 32.5 |
CC1C2CC3(CCN3C)S(=O)(=O)C12 | CC1C2CC3(CCN3C)S(=O)(=O)C12 | true | CC1C2CC3(CCC3C)C(C)(C)C12 | O=S1(=O)C2CC2CC12CCN2 | 201.291 | 49.9568 | 0.4712 | 3 | 0 | 28 | 37.38 |
CC1(C)C2CC1N1C(=O)SN=C1O2 | CC1(C)C2CC1n1c(nsc1=O)O2 | false | CC1CCC2CC3CC(C12)C3(C)C | O=c1snc2n1C1CC(C1)O2 | 198.247 | 48.225 | 1.0368 | 5 | 0 | 23 | 44.12 |
OC(C(=O)N1CC1)C1=CSC=C1Cl | O=C(C(O)c1cscc1Cl)N1CC1 | false | CC1CCCC1C(C)C(C)C1CC1 | O=C(Cc1ccsc1)N1CC1 | 217.677 | 50.8688 | 1.2771 | 3 | 1 | 21 | 40.31 |
C=CC1NC(=N)NS(=O)(=O)CC1=C | C=CC1NC(=N)NS(=O)(=O)CC1=C | true | CCC1CC(C)CC(C)(C)CC1C | C=C1CNC(=N)NS(=O)(=O)C1 | 201.251 | 50.9099 | -0.44543 | 3 | 3 | 24 | 82.05 |
CCC(CCN)OCC1=NC=NS1 | CCC(CCN)OCc1ncns1 | false | CCCC(CC)CCC1CCCC1 | c1ncsn1 | 201.295 | 52.4484 | 1.1821 | 5 | 1 | 28 | 61.03 |
C=C(CCC=O)OC1=CNSC1=O | C=C(CCC=O)Oc1c[nH]sc1=O | false | CCCCC(C)CC1CCCC1C | O=c1cc[nH]s1 | 199.231 | 50.0057 | 1.308 | 4 | 1 | 22 | 59.16 |
CCCN=C1N=CSN1C(C)=NC | CCCN=c1ncsn1C(C)=NC | false | CCCCC1CCCC1C(C)CC | N=c1ncs[nH]1 | 198.295 | 55.256 | 1.1516 | 5 | 0 | 27 | 42.54 |
NC=CC(=O)NCS(=O)(=O)CC#C | C#CCS(=O)(=O)CNC(=O)C=CN | false | CCCC(C)CCC(C)(C)CCC | 202.235 | 48.9569 | -1.4195 | 4 | 2 | 23 | 89.26 |
|
OCC1COCC#CC2=NC1=NS2 | OCC1COCC#Cc2nc1ns2 | false | CCC1CCCCCC2CCC1C2 | C1#Cc2nc(ns2)CCOC1 | 196.231 | 47.4328 | -0.0043 | 5 | 1 | 21 | 55.24 |
CON(C)C(=S)NC1COCC1N | CON(C)C(=S)NC1COCC1N | true | CCC(C)C(C)CC1CCCC1C | C1CCOC1 | 205.283 | 53.0881 | -0.9198 | 4 | 2 | 28 | 59.75 |
CC(C#N)S(=O)(=O)C1C2ON=CC12 | CC(C#N)S(=O)(=O)C1C2C=NOC21 | false | CCC(C)C(C)(C)C1C2CCCC21 | C1=NOC2CC12 | 200.219 | 44.6378 | -0.30372 | 5 | 0 | 21 | 79.52 |
CCC=C1CN(C(=C)O1)S(C)(=O)=O | C=C1OC(=CCC)CN1S(C)(=O)=O | false | CCCC1CC(C)C(C(C)(C)C)C1 | C=C1CNC(=C)O1 | 203.263 | 50.1488 | 1.0433 | 3 | 0 | 26 | 46.61 |
CC1C2CC2(O)S(=O)(=O)C(O)C1=C | C=C1C(C)C2CC2(O)S(=O)(=O)C1O | false | CC1C(C)C2CC2(C)C(C)(C)C1C | C=C1CC2CC2S(=O)(=O)C1 | 204.247 | 46.2874 | -0.366 | 4 | 2 | 25 | 74.6 |
O=C1CNC1C12NC1CNS2(=O)=O | O=C1CNC1C12NC1CNS2(=O)=O | true | CC1CCC1C12CC1CCC2(C)C | O=C1CNC1C12NC1CNS2(=O)=O | 203.223 | 43.3749 | -2.8716 | 5 | 3 | 22 | 97.21 |
CC1C(C=O)C(CN1C)NC(N)=S | CC1C(C=O)C(NC(N)=S)CN1C | false | CCC1C(CC(C)C)CC(C)C1C | C1CCNC1 | 201.295 | 55.3551 | -0.6628 | 3 | 2 | 28 | 58.36 |
CCNC(C=NO)C1=CNSC1=N | CCNC(C=NO)c1c[nH]sc1=N | false | CCCC(CCC)C1CCCC1C | N=c1cc[nH]s1 | 200.267 | 51.2206 | 0.66627 | 5 | 4 | 25 | 84.26 |
CON=C1N=NSN1C=CC1CC1 | CON=c1nnsn1C=CC1CC1 | false | CCCC1CCCC1CCC1CC1 | N=c1nnsn1C=CC1CC1 | 198.251 | 48.525 | 0.6824 | 6 | 0 | 23 | 52.3 |
O=C1NNC2COCC2S(=O)(=O)N1 | O=C1NNC2COCC2S(=O)(=O)N1 | true | CC1CCC2CCCC2C(C)(C)C1 | O=C1NNC2COCC2S(=O)(=O)N1 | 207.211 | 42.1179 | -2.099 | 5 | 3 | 22 | 96.53 |
CC1C2CNC(=S)NNC12CC#N | CC1C2CNC(=S)NNC12CC#N | true | CCCC12CCC(C)CCC1C2C | S=C1NCC2CC2NN1 | 196.279 | 52.4871 | -0.11292 | 3 | 3 | 25 | 59.88 |
C=CCC1CNNC2=NSC=C2O1 | C=CCC1CNNc2nscc2O1 | false | CCCC1CCCC2CCCC2C1 | c1snc2c1OCCNN2 | 197.263 | 52.9694 | 1.3967 | 5 | 2 | 24 | 46.18 |
CC1=CC2=NN=C(S2)C(=N)NCC1 | CC1=Cc2nnc(s2)C(=N)NCC1 | false | CC1CCCC(C)C2CCC(C1)C2 | N=C1NCCC=Cc2nnc1s2 | 194.263 | 53.0084 | 1.26007 | 4 | 2 | 23 | 61.66 |
CN1CC1C1C2CC1S(=O)(=O)NO2 | CN1CC1C1C2CC1S(=O)(=O)NO2 | true | CC1CC1C1C2CCC(C)(C)C1C2 | O=S1(=O)NOC2CC1C2C1CN1 | 204.251 | 45.2415 | -1.0779 | 4 | 1 | 25 | 58.41 |
CCNCC1(C)NC(=S)N(C)C1=O | CCNCC1(C)NC(=S)N(C)C1=O | true | CCCCC1(C)CC(C)C(C)C1C | O=C1CNC(=S)N1 | 201.295 | 55.4524 | -0.2989 | 3 | 2 | 28 | 44.37 |
CC1C2CC(CC(=O)CS1(=O)=O)O2 | CC1C2CC(CC(=O)CS1(=O)=O)O2 | true | CC1CC2CC(C2)C(C)C(C)(C)C1 | O=C1CC2CC(CS(=O)(=O)C1)O2 | 204.247 | 46.1508 | -0.08 | 4 | 0 | 25 | 60.44 |
NN1CCCOCC(C=C)S1(=O)=O | C=CC1COCCCN(N)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | O=S1(=O)CCOCCCN1 | 206.267 | 49.2342 | -0.5332 | 4 | 1 | 27 | 72.63 |
CC#CCC1(CC1C)ONC(N)=S | CC#CCC1(ONC(N)=S)CC1C | false | CCCCC1(CCC(C)C)CC1C | C1CC1 | 198.291 | 55.5851 | 0.9432 | 2 | 2 | 27 | 47.28 |
CNC1=C2NN=C(N(C)C)C2=CS1 | CNc1scc2c(N(C)C)n[nH]c12 | false | CCC1CCC2C(C(C)C)CCC12 | c1n[nH]c2cscc12 | 196.279 | 57.8444 | 1.7321 | 4 | 2 | 25 | 43.95 |
OC12CC1S(=O)(=O)CC1CN1CC2 | O=S1(=O)CC2CN2CCC2(O)CC21 | false | CC1(C)CC2CC2CCC2(C)CC12 | O=S1(=O)CC2CN2CCC2CC21 | 203.263 | 47.1196 | -1.0075 | 4 | 1 | 26 | 57.38 |
ON1C(=S)NN2CC2C(C#C)C1=N | C#CC1C(=N)N(O)C(=S)NN2CC12 | false | CCC1C(C)C(C)C(C)CC2CC21 | N=C1CC2CN2NC(=S)N1 | 196.235 | 49.9029 | -0.60843 | 4 | 3 | 21 | 62.36 |
CC1CC=NNCS(=O)(=O)C1C#N | CC1CC=NNCS(=O)(=O)C1C#N | true | CCC1C(C)CCCCCC1(C)C | O=S1(=O)CCCC=NNC1 | 201.251 | 48.5965 | -0.13392 | 5 | 1 | 24 | 82.32 |
O=C(COC1C=CCS1(=O)=O)C#N | N#CC(=O)COC1C=CCS1(=O)=O | false | CCC(C)CCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 201.203 | 43.2868 | -0.59362 | 5 | 0 | 20 | 84.23 |
O=S(=O)(ON1C=CN=C1)C1CCO1 | O=S(=O)(On1ccnc1)C1CCO1 | false | CC(C)(CC1CCCC1)C1CCC1 | O=S(=O)(On1ccnc1)C1CCO1 | 204.207 | 42.0838 | -0.6121 | 6 | 0 | 21 | 70.42 |
COC1=NC2=C(S1)C(N)C(C=C)=C2 | C=CC1=Cc2nc(OC)sc2C1N | false | CCC1CC2CC(CC)C(C)C2C1 | C1=Cc2ncsc2C1 | 194.259 | 53.7684 | 1.7345 | 4 | 1 | 23 | 48.14 |
O=CC12C(CC3=C1SC=N3)OC2=O | O=CC12C(=O)OC1Cc1ncsc12 | false | CCC12C(C)CC1CC1CCCC12 | O=C1OC2Cc3ncsc3C12 | 195.199 | 43.44 | 0.0613 | 5 | 0 | 18 | 56.26 |
NCC1=NC2=C(S1)C(C#C)C(=C)C2 | C#CC1C(=C)Cc2nc(CN)sc21 | false | CCC1CC2CC(C)C(CC)C2C1 | C=C1Cc2ncsc2C1 | 190.271 | 54.4234 | 1.4309 | 3 | 1 | 23 | 38.91 |
ClC1=CC(=CC2=C1CC2)C1CNC1 | Clc1cc(C2CNC2)cc2c1CC2 | false | CC1CC(C2CCC2)CC2CCC12 | c1cc2c(cc1C1CNC1)CC2 | 193.677 | 54.4707 | 2.1254 | 1 | 1 | 25 | 12.03 |
CC=CN(C=N)N1NC(=O)C(Cl)=C1 | CC=CN(C=N)n1cc(Cl)c(=O)[nH]1 | false | CCCC(CC)C1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 200.629 | 51.8774 | 0.90847 | 3 | 2 | 22 | 64.88 |
OC12CC1C(NC1=CSN=C21)C#N | N#CC1Nc2csnc2C2(O)CC12 | false | CCC1CC2CCCC2C2(C)CC12 | c1snc2c1NCC1CC21 | 193.231 | 47.1415 | 0.66828 | 5 | 2 | 20 | 68.94 |
NC(=O)N(O)CC1=NC(=CS1)C#C | C#Cc1csc(CN(O)C(N)=O)n1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cscn1 | 197.219 | 46.9619 | 0.3943 | 4 | 2 | 20 | 79.45 |
CC1C(NC(N)=S)C=CC(=O)N1C | CC1C(NC(N)=S)C=CC(=O)N1C | true | CC(C)CC1CCC(C)C(C)C1C | O=C1C=CCCN1 | 199.279 | 55.0811 | -0.3951 | 2 | 2 | 26 | 58.36 |
NC1CC=C(N(C1)C=N)S(O)(=O)=O | N=CN1CC(N)CC=C1S(=O)(=O)O | false | CCC1CC(C)CCC1C(C)(C)C | C1=CNCCC1 | 205.239 | 47.7137 | -0.64433 | 4 | 3 | 24 | 107.48 |
NC1=CC(=O)C(=C)S(=O)(=O)CCO1 | C=C1C(=O)C=C(N)OCCS1(=O)=O | false | CC1CCCC(C)(C)C(C)C(C)C1 | C=C1C(=O)C=COCCS1(=O)=O | 203.219 | 46.1562 | -0.6857 | 5 | 1 | 22 | 86.46 |
OC1CC2=C(C1)C1=C(S2)C(=O)ON1 | O=c1o[nH]c2c3c(sc12)CC(O)C3 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1o[nH]c2c3c(sc12)CCC3 | 197.215 | 48.1265 | 0.6421 | 4 | 2 | 20 | 66.23 |
NC1CC1C1=C(O)C(=CS1)C1CC1 | NC1CC1c1scc(C2CC2)c1O | false | CC1CC1C1CCC(C2CC2)C1C | c1sc(C2CC2)cc1C1CC1 | 195.287 | 53.2922 | 2.1457 | 3 | 2 | 26 | 46.25 |
CN1C2=C(SC=C2)C(C)=CC1=NN | Cc1cc(=NN)n(C)c2ccsc12 | false | CCC1CC(C)C2CCCC2C1C | N=c1ccc2sccc2[nH]1 | 193.275 | 55.2834 | 1.32262 | 4 | 1 | 24 | 43.31 |
ON=CN1CC(=C)C=CS(=O)(=O)O1 | C=C1C=CS(=O)(=O)ON(C=NO)C1 | false | CCCC1CC(C)CCC(C)(C)C1 | C=C1C=CS(=O)(=O)ONC1 | 204.207 | 45.2693 | 0.0508 | 5 | 1 | 21 | 79.2 |
CC1=C(CC2=C(CO1)N=CS2)C=O | CC1=C(C=O)Cc2scnc2CO1 | false | CCC1CC2CCCC2CCC1C | C1=COCc2ncsc2C1 | 195.243 | 49.371 | 1.6887 | 4 | 0 | 22 | 39.19 |
CC(CCO)NCC(=C)S(C)(=O)=O | C=C(CNC(C)CCO)S(C)(=O)=O | false | CCCC(C)CCC(C)C(C)(C)C | 207.295 | 53.1513 | -0.0948 | 4 | 2 | 30 | 66.4 |
|
CC(=O)NCC(C)(O)C1=CSN=C1 | CC(=O)NCC(C)(O)c1cnsc1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1cnsc1 | 200.263 | 50.3685 | 0.4867 | 4 | 2 | 25 | 62.22 |
C1C2C=CC=CC2OC2=CSC=C12 | C1=CC2Cc3cscc3OC2C=C1 | false | C1CCC2CC3CCCC3CC2C1 | C1=CC2Cc3cscc3OC2C=C1 | 190.267 | 54.209 | 2.7938 | 2 | 0 | 23 | 9.23 |
C=CNC1=NN=CC2=C(O1)C=CS2 | C=CNC1=NN=Cc2sccc2O1 | false | CCCC1CCCC2CCCC2C1 | C1=NN=Cc2sccc2O1 | 193.231 | 53.3087 | 1.5635 | 5 | 1 | 20 | 45.98 |
CC=C1CON=CC2=C1SC(=O)S2 | CC=C1CON=Cc2sc(=O)sc21 | false | CCC1CCCCC2CC(C)CC12 | C=C1CON=Cc2sc(=O)sc21 | 213.283 | 55.663 | 1.9372 | 5 | 0 | 20 | 38.66 |
CN1CC2(CC(O2)S(C)(=O)=O)C=N1 | CN1CC2(C=N1)CC(S(C)(=O)=O)O2 | false | CC1CCC2(C1)CC(C(C)(C)C)C2 | C1=NNCC12CCO2 | 204.251 | 48.1868 | -0.5526 | 5 | 0 | 25 | 58.97 |
O=S1(=O)CC23CNCC2NCC3O1 | O=S1(=O)CC23CNCC2NCC3O1 | true | CC1(C)CC2CCC3CCCC32C1 | O=S1(=O)CC23CNCC2NCC3O1 | 204.251 | 45.7532 | -1.7236 | 5 | 2 | 25 | 67.43 |
CS(=O)(=O)C1=CN2OCCN2C1=O | CS(=O)(=O)c1cn2n(c1=O)CCO2 | false | CC1C2CCCC2CC1C(C)(C)C | O=c1ccn2n1CCO2 | 204.207 | 43.2488 | -1.5045 | 6 | 0 | 21 | 70.3 |
COC1C(O)C1CN(C)S(C)(=O)=O | COC1C(O)C1CN(C)S(C)(=O)=O | true | CCC1C(C)C1CC(C)C(C)(C)C | C1CC1 | 209.267 | 47.7676 | -1.1165 | 4 | 1 | 28 | 66.84 |
CCS(=O)(=O)CN(C=N)C(C)CO | CCS(=O)(=O)CN(C=N)C(C)CO | true | CCC(C)C(CC)CC(C)(C)CC | 208.283 | 51.4983 | -0.33153 | 4 | 2 | 29 | 81.46 |
|
C=C1C2CN=CN2C(=S)N1CC#C | C#CCN1C(=C)C2CN=CN2C1=S | false | CCCC1C(C)C2CCCC2C1C | C=C1NC(=S)N2C=NCC12 | 191.259 | 56.263 | 0.4463 | 2 | 0 | 22 | 18.84 |
CC(O)C1=CSC(O)=C1C1COC1 | CC(O)c1csc(O)c1C1COC1 | false | CC(C)C1CCC(C)C1C1CCC1 | c1cc(C2COC2)cs1 | 200.259 | 50.1776 | 1.6208 | 4 | 2 | 25 | 49.69 |
CC(O)C=CN1C=C(C)SC1=NO | Cc1cn(C=CC(C)O)c(=NO)s1 | false | CCC1CC(C)CC1CCC(C)C | N=c1[nH]ccs1 | 200.263 | 51.4063 | 0.99942 | 5 | 2 | 25 | 57.75 |
OCC(=C)C1=NN2C(O)=CSC2=N1 | C=C(CO)c1nc2scc(O)n2n1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2sccn2n1 | 197.219 | 48.6486 | 0.5019 | 6 | 2 | 20 | 70.65 |
CC=CCC(ON(C)C(N)=S)C=C | C=CC(CC=CC)ON(C)C(N)=S | false | CCCCC(CC)CC(C)C(C)C | 200.307 | 59.0494 | 1.6142 | 2 | 1 | 29 | 38.49 |
|
NC(=S)NC(C#C)=C1CCCCC1 | C#CC(NC(N)=S)=C1CCCCC1 | false | CCC(CC(C)C)C1CCCCC1 | C=C1CCCCC1 | 194.303 | 58.8651 | 1.671 | 1 | 2 | 27 | 38.05 |
OS(=O)(=O)COC(C=C)(C=C)C#N | C=CC(C#N)(C=C)OCS(=O)(=O)O | false | CCC(CC)(CC)CCC(C)(C)C | 203.219 | 46.2386 | 0.48268 | 4 | 1 | 22 | 87.39 |
|
CC(=N)N(CCC(O)CO)C(N)=S | CC(=N)N(CCC(O)CO)C(N)=S | true | CCC(C)CCC(C(C)C)C(C)C | 205.283 | 54.6017 | -0.72753 | 4 | 4 | 28 | 93.57 |
|
OC1C2CNC(=S)NC2=NC1C#N | N#CC1N=C2NC(=S)NCC2C1O | false | CCC1CC2CC(C)CCC2C1C | S=C1NCC2CCN=C2N1 | 196.235 | 50.0692 | -1.25452 | 4 | 3 | 21 | 80.44 |
CC1(O)CC2NN(C3C2C13)C(N)=S | CC1(O)CC2NN(C(N)=S)C3C2C31 | false | CC(C)C1CC2CC(C)(C)C3C2C13 | C1CC2C3NNC1C23 | 199.279 | 51.5569 | -0.8119 | 3 | 3 | 26 | 61.52 |
CNCC(=C)N1C(CNC1=S)C=C | C=CC1CNC(=S)N1C(=C)CNC | false | CCCC(C)C1C(C)CCC1CC | S=C1NCCN1 | 197.307 | 59.4914 | 0.4642 | 2 | 2 | 28 | 27.3 |
CN(C)C(=S)N1CCCC1C=NO | CN(C)C(=S)N1CCCC1C=NO | true | CCCC1CCCC1C(C)C(C)C | C1CCNC1 | 201.295 | 56.2915 | 0.7573 | 3 | 1 | 28 | 39.07 |
NCC1(N)COCCCNS1(=O)=O | NCC1(N)COCCCNS1(=O)=O | true | CCC1(C)CCCCCCC1(C)C | O=S1(=O)CCOCCCN1 | 209.271 | 48.3313 | -2.0602 | 5 | 3 | 28 | 107.44 |
CCC1CN2SC(=O)C(=O)N2C1C | CCC1Cn2sc(=O)c(=O)n2C1C | false | CCC1CC2CC(C)C(C)C2C1C | O=c1sn2n(c1=O)CCC2 | 200.263 | 51.331 | 0.6723 | 5 | 0 | 25 | 44 |
CCCCN1SC(=O)C(N)=C1C#C | C#Cc1c(N)c(=O)sn1CCCC | false | CCCCC1CC(C)C(C)C1CC | O=c1cc[nH]s1 | 196.275 | 55.8344 | 1.2734 | 4 | 1 | 25 | 48.02 |
O=S1(=O)CC2CCC=C(C#N)C2=C1 | N#CC1=CCCC2CS(=O)(=O)C=C12 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)C=C2C=CCCC2C1 | 195.243 | 48.2898 | 1.15868 | 3 | 0 | 22 | 57.93 |
CC1=CSC(O)=C1C1C(N)C1C#C | C#CC1C(N)C1c1c(C)csc1O | false | CCC1C(C)C1C1C(C)CCC1C | c1cc(C2CC2)cs1 | 193.271 | 53.7602 | 1.43602 | 3 | 2 | 24 | 46.25 |
CC1NC(C)S(=O)(=O)C(=O)OC=C1 | CC1C=COC(=O)S(=O)(=O)C(C)N1 | false | CC1CCCC(C)C(C)(C)C(C)C1 | O=C1OC=CCNCS1(=O)=O | 205.235 | 46.6005 | 0.3892 | 5 | 1 | 24 | 72.47 |
CC1(C=NO)C(=C)CS(=O)(=O)C1=O | C=C1CS(=O)(=O)C(=O)C1(C)C=NO | false | CCCC1(C)C(C)CC(C)(C)C1C | C=C1CC(=O)S(=O)(=O)C1 | 203.219 | 46.3193 | -0.0361 | 5 | 1 | 22 | 83.8 |
CCC=CN(C(N)=S)C(C)=NC=O | CCC=CN(C(N)=S)C(C)=NC=O | true | CCCCC(C(C)C)C(C)CCC | 199.279 | 57.2284 | 1.0305 | 2 | 1 | 26 | 58.69 |
|
ClC1=CN=CC(=C1)C1=CN=NN=C1 | Clc1cncc(-c2cnnnc2)c1 | false | CC1CCCC(C2CCCCC2)C1 | c1cncc(-c2cnnnc2)c1 | 192.609 | 48.068 | 1.587 | 4 | 0 | 18 | 51.56 |
NCC1=CC2NS(=O)(=O)C2COC1 | NCC1=CC2NS(=O)(=O)C2COC1 | true | CCC1CCCC2C(C1)CC2(C)C | O=S1(=O)NC2C=CCOCC21 | 204.251 | 47.5879 | -1.4281 | 4 | 2 | 25 | 81.42 |
NS(=O)(=O)N1N=CC=C(C#C)C1=C | C#CC1=CC=NN(S(N)(=O)=O)C1=C | false | CCC1CCCC(C(C)(C)C)C1C | C=C1C=CC=NN1 | 197.219 | 49.4942 | -0.4354 | 3 | 1 | 20 | 75.76 |
NC1C2C=NN3CS(=O)(=O)NCC123 | NC1C2C=NN3CS(=O)(=O)NCC123 | true | CC1C2CCC3CC(C)(C)CCC312 | O=S1(=O)CN2N=CC3CC32CN1 | 202.239 | 46.3169 | -2.1258 | 5 | 2 | 23 | 87.79 |
CC1N(CC(=N)N(C)C)CS1(=O)=O | CC1N(CC(=N)N(C)C)CS1(=O)=O | true | CC(C)C(C)CC1CC(C)(C)C1C | O=S1(=O)CNC1 | 205.283 | 51.3685 | -0.44083 | 4 | 1 | 28 | 64.47 |
CC(=C)C(CN)OCC1=CSN=N1 | C=C(C)C(CN)OCc1csnn1 | false | CCC(CCC1CCCC1)C(C)C | c1csnn1 | 199.279 | 52.3544 | 0.9581 | 5 | 1 | 26 | 61.03 |
OCC1=CCNC2=CC(Cl)=CN2O1 | OCC1=CCNc2cc(Cl)cn2O1 | false | CCC1CCCC2CC(C)CC2C1 | C1=COn2cccc2NC1 | 200.625 | 49.6805 | 0.8718 | 4 | 2 | 22 | 46.42 |
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